688461	2.461659 4.760218 -1.6911973 -1.5830767 -1.5030198 -2.3303401 -4.2558184 2.587152 -2.4746134 1.7012018 4.3582516 -5.662193 1.5541066 7.7594743 1.6765387 -2.908589 5.9642415 1.4002099 -7.668045 4.0470076 -3.83815 -3.3204567 -2.1518571 -4.6318517 -1.5867801 0.05391896 -1.113417 6.7209435 -1.8570733 -4.4640446 -0.48977268 -2.544707 2.52791 5.1995296 4.112187 2.3159852 0.83035934 5.1132755 0.38961387 -0.07602443 -2.5956073 0.74200916 2.930014 -5.150606 -2.3339489 -1.0165843 3.6285043 -1.4910799 0.1898747 2.0478926 4.222317 -2.063069 2.2689798 4.9461403 -1.4486935 0.46050584 -1.9432968 -3.3172913 -4.166979 -1.119752 0.4702841 -1.7874134 -0.71328026 7.083399 -0.60197514 1.0708474 -0.4309361 2.0562062 0.45337325 0.6725776 -0.93775153 -0.0796887 -2.9421659 -1.900833 1.0514443 -1.1997643 -1.6004834 7.483972 5.1659126 5.8004227 -0.16123652 -3.2514317 0.36967218 4.6884375 -0.6639073 -2.3657734 0.9792181 -1.9303503 7.370019 -2.9974616 0.39032155 -0.9535072 -0.50926346 -0.6347745 -0.117865875 4.247369 -1.117424 -0.5081039 -3.2739117 -0.123944834 -0.47844037 -5.125007 -6.1946507 -1.7879398 2.4571507 1.9518495 2.2143614 -3.4696474 -1.424786 3.6720269 -1.9880174 -1.1557859 -3.1047783 -2.5105724 6.2508044 -2.9351666 2.7145927 0.7741507 3.0825236 6.937373 1.9438107 0.4771404 -5.878969 -0.40819326 6.5200477 -6.6556997 5.9539948 4.203633 0.99731064 4.649738 5.753929 -0.45435435 -9.26535 3.6547723 8.966984 3.0434227 0.36907753 -0.9113014 6.0296164 6.345938 -2.203273 -0.5306972 -0.027841836 4.698521 4.710116 -4.63533 -3.0283844 3.3566613 -4.83123 1.9267079 2.0764346 -0.91776085 -11.419731 1.0600953 -1.5331001 -0.61662954 5.5541315 2.8018854 3.5194094 -5.6845613 -3.85409 0.52220124 -4.753294 -4.5618553 1.7528889 -4.089776 8.067607 4.492901 -3.9107254 -0.56177217 -1.6159707 2.5606332 3.8948123 -0.9931848 0.3802109 -1.2727224 3.2975242 2.4839602 -2.838902 -0.45991033 4.2483835 -0.95211315 -4.6437974 -0.48426524 5.7062764 -1.4653809 -6.1729927 3.1229951 0.15575597 1.1922383 7.4790683 2.6235733 -0.45063394 -1.6691283 -2.1610804 -0.41838342 4.524733 -1.2522018 -0.29995948 -0.76405776 1.5792661 -4.389566 2.1184552 3.456004 0.31159776 1.7676665 2.49846 -1.8016957 3.640468 3.4191675 -1.1655707 5.0726986 2.224228 -2.1877093 7.1959567 0.58519435 -1.8821932 -0.5704951 -0.08472418 0.3538341 2.1872773 -4.569292 -4.598868 -0.5919967 -6.966935 -0.9610483 1.7234733 -2.5570276 1.4474479 -2.1471453 1.6533055 2.4822187 1.6172485 -2.3680108 -0.263957 1.2671043 1.8016157 0.7824178 -0.5535769 -1.3936726 1.8192523 -5.131552 -3.9403582 1.583284 -1.6684815 -3.8342547 4.1429524 1.1588604 -3.6323614 0.7399452 4.7638063 2.4313095 2.542708 0.0844896 -1.5989506 0.06463835 4.618459 -4.0952406 0.45369005 -6.7817526 -1.346076 -2.6416192 -6.6805344 1.909557 -5.228002 -0.5092311 -0.43120164 -1.7361009 3.4997356 1.3243252 1.5354512 -1.2969483 1.4932511 7.3324046 6.720451 -2.93831 0.92352945 3.7662907 -1.898214 -4.1016912 -7.0729356 -4.7685294 -3.5715396 4.288349 2.3248332 -3.268478 0.37963653 -0.5867587 4.9219785 -0.3841296 3.6237173 0.34468365 7.904665 -2.3991036 0.980626 -4.6620016 1.4217188 -0.42364055 2.0110908 4.9264226	(S)-etodolac is the S-enantiomer of etodolac. It is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory, whereas the enantiomer, (R)-etodolac, is inactive. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is an enantiomer of a (R)-etodolac.
44456859	-5.8559885 13.2673435 5.7469654 -3.717024 -3.7281222 -33.658245 3.2129407 -1.8223176 17.419949 7.9302044 2.0948663 -8.308098 -15.272575 8.675559 6.939109 -1.389765 10.412896 -14.168861 -39.374203 19.883617 -11.0217495 -29.778309 -19.59147 -9.33105 -12.674572 4.8855085 6.967545 12.341378 2.3240838 -12.7627125 5.7461495 -7.4397426 2.7141514 16.559683 27.131899 2.9856977 -9.467791 17.940731 1.3852926 1.2941548 -18.361992 9.037544 0.2317392 -0.12973946 -6.6782064 -0.7496505 -1.9973093 12.943035 -5.41071 34.082005 14.601067 -4.846995 16.992092 4.751961 23.693478 2.653168 -4.4260287 20.814981 -5.841364 -4.582744 10.50475 -13.579497 4.4120474 14.281681 -12.454758 -0.61099875 11.647821 6.595955 -0.49645567 -11.392865 1.2483011 8.091556 -21.329617 5.205307 -0.6704099 -9.9033165 -27.509525 17.799257 1.7394304 6.416995 -19.043941 -13.416218 -8.671242 6.8299065 11.452499 -7.7483053 14.098959 4.917726 16.120369 -3.309357 -1.8940389 -1.1109322 -1.1410853 8.65941 -3.8139207 -1.2516268 14.229559 3.5799735 -2.8438296 -7.441835 17.993904 -3.4022522 -23.727533 -4.077844 15.233267 4.6189837 -6.8257265 3.6038752 1.1870191 11.368823 -13.292124 7.3686733 3.3243158 -2.808819 25.313461 -16.500914 -7.38607 11.366959 17.498371 13.699685 12.2904 6.762549 -18.724474 -6.5564795 13.688597 -29.978907 26.85163 17.439362 -20.685915 14.21923 0.27570704 10.8265085 -26.787708 28.5653 36.507164 4.1231046 5.5909543 -5.2658634 32.539955 22.612007 -12.877715 -1.910627 4.670622 9.548966 35.404484 -17.781858 -12.997011 27.420605 -19.431099 2.2865446 9.626763 8.93288 -19.394638 8.01685 3.9347792 7.6443405 32.13444 17.8252 32.98666 -9.020414 -31.016752 -0.31729543 -15.844802 -1.5301841 7.359338 -5.235581 45.89738 12.511726 -21.071047 0.9120761 12.945413 19.388626 15.034978 -3.6564605 -7.1370997 1.1238706 27.646538 26.248339 -7.610796 -5.184043 -16.865044 0.8786148 -18.825972 4.314156 2.85338 -3.708037 2.2285113 -9.866556 8.658123 0.11686289 13.766799 10.535288 6.512763 7.9582515 3.4882407 12.047044 7.9116206 3.0420704 5.4193745 2.8212273 0.50541365 -0.0054371525 9.977723 22.438805 9.316084 -1.8122153 0.10656636 -0.57071793 1.0819309 12.353288 6.69139 -4.0595627 -11.533769 -4.8017397 -5.5340204 14.052542 -5.4149513 -1.212476 9.921551 -7.6956553 -1.8085386 1.2950354 -3.500643 18.332933 -12.03415 -14.315377 -15.501793 9.726275 3.5772805 11.278773 1.1820118 5.361372 2.2229297 1.0822418 -1.0004994 0.38901514 15.23146 -0.13654555 -25.33883 -14.035773 -3.0721865 -0.22674838 -2.0777888 -4.5345273 14.87639 1.6516472 1.1768855 -10.108384 -6.5888367 -3.3231382 9.65452 6.173492 -10.211673 11.717995 8.865768 11.581734 2.6162982 -22.121267 -8.784225 7.0376225 -11.367912 -11.450888 3.4160192 -1.7339205 3.0651138 -5.3886495 12.203529 9.246933 19.217056 -6.6620445 3.0827925 1.1300908 -0.6622671 2.9936197 25.596512 22.864246 -4.941274 -10.858824 10.060734 10.745202 -2.286933 -1.3295286 5.564064 2.2961922 16.854021 -14.552681 -10.814906 -4.1998196 20.591175 4.580866 12.237999 -14.778448 31.984577 -6.288029 3.608783 -30.018785 -5.618392 -7.259227 15.351087 8.741719	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has a role as an epitope.
100067	-3.830154 3.606443 -1.416855 -1.2316934 -2.0378685 -9.998163 -8.917037 -3.653201 1.5316641 4.3931394 11.37411 -10.19768 0.016658664 17.897007 9.069452 3.7089612 7.614355 -0.77986586 -17.113857 10.591493 -2.6532753 -5.86883 -0.5157268 -7.1449914 -4.7574544 0.6702501 -2.6668282 15.463564 -0.27730563 -0.509303 7.739132 -2.5879133 6.736108 8.17104 4.366119 2.1198463 -0.9951286 3.9393883 -1.914568 -5.5104876 -4.1174927 5.9769626 -2.7534618 -7.7210746 6.8807206 -12.081483 9.627768 -8.747404 2.6898398 10.712417 7.684824 -6.986425 6.577361 3.5229006 3.0859013 4.330062 -6.790677 -0.4084642 -5.874351 -2.9823043 -4.5357056 -5.71612 -6.5119295 9.450214 2.1131027 -9.198047 4.837015 2.5546336 3.0879807 1.7410735 0.9003366 -0.5568712 -0.23493566 3.5654297 -0.33611304 -5.177664 -13.273347 15.2572365 10.194122 7.3060637 -2.3386996 -6.3877044 -1.6749167 -1.0910698 1.9915704 -4.261521 -3.957796 -6.795497 16.649277 -5.123403 -2.7901254 -6.3175793 1.3419065 -0.16964601 0.5521148 3.9478123 3.6552813 -0.08365412 -0.34401894 -2.5416684 2.7698472 -12.441246 -10.911556 -3.7089229 8.349329 5.5732102 -1.4751322 -11.539698 2.913542 2.518805 -6.067687 -1.1675639 -3.2881985 -0.6176704 13.406402 -5.071497 -0.6835437 -0.58871186 3.9687724 4.4159207 7.595707 1.9997792 -4.690778 -2.677943 11.696292 -15.239574 10.476332 7.0776954 -10.364441 4.8868747 0.5169357 1.2424648 -11.935743 2.9590738 12.744871 7.4492483 2.24624 -1.4750769 5.935891 10.972069 -5.358679 -1.7220318 -3.1782634 4.0525 9.57788 -10.115856 -2.1460114 2.7117057 -9.094649 3.5008073 7.238072 -2.0012765 -15.622719 4.0070066 -2.0956314 7.171628 10.818186 1.0181518 3.8201041 -9.542821 -10.919085 -0.50985855 -2.670434 -3.697041 9.5514965 -4.878518 13.695189 9.448881 -5.625735 -5.9742694 2.5144885 3.7367327 7.3544664 -3.693061 2.6180475 -2.1310046 4.8936367 6.6519313 -6.378594 3.252237 0.547083 1.0341617 -11.401098 -5.388213 6.846292 -3.7682004 -2.4309351 -0.11825896 2.24178 2.4844897 1.2029629 -2.6802735 3.7737055 1.2061123 -5.285395 1.3207445 3.797808 -5.290637 1.6481926 -1.0036451 5.26311 -3.4453783 5.630171 7.9485188 4.0619106 -0.30810884 -3.2878702 -0.638997 3.483174 5.1066365 -3.4537997 1.8192601 -2.384554 -5.736891 2.353436 3.6261692 2.9236717 5.683978 -0.15952405 -3.740178 7.373126 -11.513888 -6.7239633 2.3629556 -5.893791 -5.5821147 6.0105004 -2.0260577 -0.69245493 -5.005465 5.2579637 9.841068 1.1943963 -0.9238997 -1.968894 2.38984 -4.0203614 2.9528136 -2.8248568 -3.4594138 -0.29972583 -6.316564 -4.04689 -0.12162246 3.575386 -0.4926305 3.3978891 -0.8227961 -1.628578 -0.48792142 -0.456051 6.28392 6.114764 2.2250104 -4.1733317 0.49610278 1.4588281 -10.185275 -0.23552637 -2.0335817 -4.821057 -6.3025503 -4.23788 3.9007971 -7.6142335 -1.231426 -3.8274233 1.4920866 0.060125016 6.2415175 2.7176275 -6.7041845 1.0450661 8.56905 14.585078 -2.7535043 7.0284357 4.711203 3.8459055 1.2395554 -13.150962 -7.746233 -9.72256 9.185734 9.232236 -8.972021 1.8030543 -3.3703957 9.45322 -0.08003461 -0.24919513 -0.39976013 13.563208 -4.782897 4.2030888 -8.063208 -0.5878615 -5.465599 2.4123044 7.764759	Syringaresinol is a lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has a role as a plant metabolite. It is a lignan, a polyphenol, an aromatic ether, a furofuran and a polyether.
12512	1.3672638 -1.0741857 0.34452504 -0.71439224 -2.1994274 0.84175587 -0.33136982 0.45726806 -0.8076174 2.135359 3.065629 -0.2884074 1.4761186 1.990966 0.21573867 -1.0982534 4.206513 -0.054382045 -2.7245817 0.28059468 -1.1250706 -0.52715707 1.1052927 -2.2982454 -2.5424335 -2.1264358 0.8033498 3.783753 -1.7858818 -0.9560125 0.4398564 0.58003426 0.080118746 3.736661 1.8151833 1.8846185 1.8290541 0.7551018 -0.50904 0.5437484 0.123510614 0.6962546 -0.36582127 -2.6809354 -0.46143147 -0.5490712 2.2726963 -1.1052072 0.41490316 1.8988739 1.678725 0.07551928 1.6217097 0.38823044 1.1348718 2.198086 0.59845895 -1.5757527 -0.72874373 -0.9790356 1.7270617 -2.5669446 1.2555957 3.9094996 0.5674477 -0.766256 1.39632 -0.18750378 1.0641022 0.8207763 -1.6031212 1.0314174 -2.376108 2.2513726 0.7066166 0.9514222 -1.9086955 0.70699817 1.1232967 0.23454598 -0.78970486 1.6221086 0.6090916 1.9301215 0.20796826 -1.0624903 1.2184952 0.3789468 3.0916605 -0.8178454 -0.8068444 -0.02358006 1.2595464 1.6847894 0.4308582 2.0042918 1.517258 2.3292246 2.2779121 0.9703262 0.2719433 0.13237767 1.6436352 0.20336089 -1.34561 0.31126493 -1.155796 0.3526432 0.5875342 3.38128 -2.115633 -2.0153816 -3.4479766 -1.997662 -1.8474997 0.48989528 -0.34434885 0.5404437 0.45110875 0.9063806 0.45466465 -0.16763574 1.0582988 -0.76768154 -0.15488558 -2.942392 2.1759963 1.4497229 0.9258747 3.6998248 1.6977259 -1.3768797 -2.1621437 1.5476267 -0.03624448 0.41144067 -0.57340086 2.4325519 2.1577096 1.2458234 -3.337858 -1.1013377 -0.4329461 0.5685357 2.9827926 -4.655676 -1.3734381 1.7295119 -2.1995254 1.318346 -0.686596 -1.2197235 -2.9202366 2.462093 -0.31889975 0.16556023 -1.3567033 1.7531779 2.7068958 -1.0999262 -0.85144424 0.51138777 -2.0743928 -1.6152366 -0.9516438 1.2092319 2.748132 3.4038541 -2.3316236 -0.36316305 2.4645746 3.282002 -0.4249579 0.65132165 0.17406389 -1.942543 3.3516424 2.9991012 -1.5445601 -0.29334524 2.3228116 -0.9456421 -0.42242718 0.9606615 0.5398993 -0.5841424 -1.2418405 0.90810055 -0.18267258 0.3561876 -0.011796549 0.7702671 0.26863724 -1.2028699 2.8663006 0.86809057 -0.42372692 -2.0791295 0.55080163 1.2770562 -0.5797138 -0.2037168 0.29247814 0.4250341 -2.116966 0.86771405 -0.84887064 -0.41583776 0.6630841 0.3743598 0.8805754 0.29657844 -0.24254057 0.17126322 0.38985568 1.6563222 -0.98754406 0.9715949 1.616368 1.3846418 0.73424214 -0.53167593 -0.6300445 -0.0017600656 -3.3458545 -0.35063964 -0.24059115 0.6280568 0.7993745 -0.14643541 1.538336 1.9111245 0.04614435 -1.0898721 0.33782107 0.76430076 0.7801993 0.039877962 0.17960571 -1.3871987 0.81848407 1.9067158 2.1903327 -1.0046389 0.06634228 1.0899358 1.1012292 -0.5447017 -1.5166463 0.64432615 0.15914701 2.630404 1.8050917 -0.5187412 -1.2178961 -0.501549 -0.5328595 -1.0188397 0.4785071 0.7272297 -0.24984536 2.0317085 -2.085446 -2.0695963 0.2401611 -0.47155344 0.58247876 0.12682265 1.8469076 0.39567274 0.81382924 -1.9166783 0.9797157 0.7784424 1.8493079 -1.7219574 -1.6372726 1.0229251 0.7208295 -0.27899575 -2.9600265 -0.29322925 -3.7256823 1.1047045 1.7139724 0.35428762 -0.48049486 -1.5497153 1.9199084 1.791539 2.741479 1.051172 3.6422937 -1.8434613 -0.13667248 -3.367511 -0.6601636 3.263129 -0.29400855 0.6083161	Tert-butyl ethyl ether is an ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot. It has a role as a fuel additive. It is an ether and a volatile organic compound.
11601663	-2.522672 3.2795463 0.07393134 -2.6464787 0.3356841 -7.5055575 -7.522281 -0.8427205 -3.3807902 2.1619468 11.597126 -8.93817 2.568014 13.146612 7.483387 -0.7175269 3.5504062 0.37894785 -11.338196 7.5613937 -2.4329798 -3.050236 1.9370215 -6.639605 -2.0283809 -1.0445018 -0.30052048 9.87007 -2.4788294 -2.7441075 1.9652382 -1.628586 3.446199 4.0578127 1.8629154 4.250639 2.116448 2.2856257 1.4823241 -2.2829268 -1.0883912 3.2997158 -1.3927569 -6.852924 3.8075764 -5.326613 7.1887226 -6.2884555 2.7952278 3.1153579 6.444434 -1.9837466 1.9141155 2.6504478 -1.3278456 1.2226648 -5.0006557 -2.5612032 -3.186079 -2.1516583 -4.017171 -0.5643895 -3.551118 4.2730184 1.3737254 -2.6549935 0.029341184 -1.2801433 0.44632292 1.4170496 2.648249 0.25792623 -2.1057117 1.9314245 -2.7520943 -2.9217997 -8.487965 10.911222 6.889644 8.352306 1.063118 -3.7421756 -0.61781436 -0.43227988 0.49262595 -1.4007335 -4.1966634 -5.153653 10.4768505 -2.9522297 -2.5149732 -5.553569 2.7295322 -0.35820246 3.0532806 0.5301007 2.2356439 0.38490114 -3.893859 -0.0388823 0.58752644 -6.507931 -5.1459312 -2.1558948 1.2149456 4.188794 0.8459981 -8.517129 3.3104022 1.3003923 -2.622724 -3.4589252 -5.7735367 -2.9150617 5.8885417 -2.205788 2.1622772 1.6511729 1.0900398 4.1602945 4.858463 -1.1169915 -1.5288429 -0.60983586 8.643062 -9.521351 5.586767 4.7251763 -4.4224696 1.4566507 2.890419 0.09616744 -8.425782 0.063981146 7.4424095 5.0242624 -1.4575428 -3.721236 2.3885798 6.803821 -3.9083016 0.8690802 -2.5794854 1.7565119 9.235956 -8.816577 -2.4703553 0.064030096 -4.45278 2.2254007 7.3049207 -3.407505 -12.533348 3.5882897 -1.8972114 3.6036847 3.2401478 -0.5109507 3.473012 -7.6932716 -4.6529727 0.4407732 -0.98004305 -2.1018703 10.308117 -2.2948127 8.009041 7.1997867 -2.9582171 -2.9742014 2.2015185 2.8893673 4.4471507 -1.0010656 2.9013293 -2.013222 4.5381155 1.1278962 -5.1758375 0.8831599 5.2146907 -0.32426018 -6.7945843 -4.2060776 3.8851883 -2.7014012 -7.6500397 2.0315416 -1.4754148 1.0306269 3.277053 -1.9119496 2.1381984 -1.1061957 -2.8164623 0.029178783 4.3060765 -3.427402 1.1300415 -0.57873416 3.7543938 -4.7811933 2.6126144 1.7424266 0.23193865 -0.42831007 -1.8181564 -2.4778707 5.1533484 2.036309 -2.4750428 5.82848 2.0957637 -1.352102 4.7342014 0.56075954 -0.4659316 3.8284235 0.04337448 -2.547854 3.905373 -6.5486817 -6.9076242 -1.0418453 -5.6767693 -0.51639515 6.388366 -1.9611038 0.7147335 -3.6128075 3.7309234 10.6409855 1.655247 -4.1567383 -2.4933577 -0.47564077 -3.7897615 -0.079087704 -0.94422275 -2.0591927 -0.5855708 -3.3211868 -0.9017401 -1.1815796 0.77871424 0.18954115 1.8064249 -0.6052443 -2.7163577 1.8833818 -1.5416373 5.6754794 5.240892 -0.68355584 -3.4411194 -1.9902146 2.0016806 -3.7808228 0.14925021 -5.4564233 -1.523932 -5.777058 -6.714367 2.7671762 -6.4201756 0.47751474 -1.1664333 1.0893998 0.10616637 4.1014338 1.6442475 -5.042341 1.1517909 7.904089 7.3711286 -2.9589622 4.657473 6.541136 3.6002078 -1.3726097 -9.504639 -5.2549295 -7.8513403 7.658196 6.1487937 -2.9901311 6.3511286 -0.18960673 4.7546043 1.0070359 0.3559764 1.9467574 6.4446387 -2.4188116 2.6360004 -3.201681 -0.2244143 -0.527223 1.8752052 6.114188	Phoyunbene D is a stilbenoid that is trans-stilbene substituted by a hydroxy group at position 3 and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a stilbenoid and a member of phenols.
5288921	-5.9450264 14.626386 8.67774 -1.1486722 1.7215266 -41.527733 4.8640084 -0.95961475 25.145609 9.189579 -0.934549 -10.579844 -19.358486 12.530294 10.474478 -5.9162617 10.828842 -18.358202 -49.13801 23.368828 -11.7262945 -31.613417 -23.472748 -10.86985 -18.624758 4.730199 5.9680743 12.55098 3.2507796 -12.958686 4.841645 -3.901524 6.754793 18.44297 34.754234 0.72468615 -10.57635 21.260057 5.6761446 0.5222076 -22.848087 8.738616 -3.751697 2.6667573 -6.7101436 0.311677 -1.7455313 14.7867 -2.5017908 43.680412 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428165 -7.869264 20.340101 -7.516805 -4.893007 9.582742 -15.297553 2.533103 11.250618 -13.139753 0.13817242 9.507713 8.216067 -1.8118353 -15.822227 2.0833619 9.862716 -21.428925 9.074618 0.1519655 -13.446997 -35.35095 23.15739 -2.116602 4.7619305 -19.617443 -15.564639 -11.486345 6.0456896 11.6063795 -4.854081 19.14398 5.886878 16.807835 -7.1546702 -2.6649895 -0.4658116 -0.46988854 7.992735 -3.7711294 -10.097167 18.662188 6.073316 -0.1939805 -7.6083765 20.004892 -1.3144202 -28.894735 -1.3540645 18.604376 8.314814 -2.57425 3.0990417 4.0301485 10.717745 -15.425867 12.705197 7.861837 -4.3691134 30.287907 -19.916878 -9.0531 11.116172 21.45189 16.887636 19.493221 6.789033 -24.063358 -7.829275 13.866932 -40.45532 33.708176 17.058708 -25.51635 17.412733 0.111818016 9.602158 -25.92357 34.341618 44.1918 9.204729 10.809504 -7.0141144 33.10983 28.40184 -16.79226 -0.20429216 7.8714294 9.516749 46.3539 -16.584116 -16.23632 34.018593 -26.355923 4.5693684 18.572777 8.52812 -20.361277 8.551661 0.2292787 12.1508255 38.09749 21.08823 41.43159 -9.15807 -38.633846 1.8771111 -18.613853 -1.7439854 12.624684 -5.781154 58.060673 16.174952 -22.820023 0.16028036 16.644352 23.137049 17.715965 -5.1018043 -6.555371 1.2543743 28.228916 26.868692 -6.7171383 -4.1105695 -21.952734 4.774961 -20.688473 0.74524754 2.74631 -7.3954263 6.3245816 -17.146734 6.997578 -2.1768599 14.490233 11.006979 5.324547 13.696719 1.729747 15.724774 3.7678437 2.4758778 4.573854 4.8507624 1.1123593 -3.6773026 11.279709 27.774445 10.777192 -2.450839 -4.554992 1.1073902 -1.0674177 16.679047 4.514984 -5.4338193 -15.7185755 -8.109992 -10.746982 17.870342 -5.381182 0.27860615 10.777432 -12.727472 -4.568523 -1.2722895 -2.149904 20.079308 -8.644173 -19.773737 -20.263899 6.699226 9.145722 10.373083 0.06672831 5.060116 5.2191453 3.0812216 -4.9043064 3.144379 22.639137 -1.6897557 -28.888157 -12.944702 -6.580181 -2.9435585 -1.1548173 -5.4059567 17.617575 4.9557495 3.2797115 -14.999187 -5.65843 -3.9365876 7.233601 7.2345076 -13.0692835 11.745158 13.458462 17.706596 0.22498189 -30.634731 -13.743189 7.434309 -14.500493 -13.737658 5.3798013 -2.6397972 4.2848268 -8.821417 14.9616375 11.762423 20.838184 -4.7038155 2.0104218 1.7746607 3.033854 2.2411895 31.682898 29.750666 -3.375398 -14.267698 15.660238 13.872197 0.91714257 -5.873832 4.8604994 0.3800323 20.734241 -18.85938 -11.895291 -8.203502 25.192799 7.2175455 11.131254 -12.789039 36.537556 -3.1960387 9.603156 -31.344816 -5.3776 -7.614424 17.647346 8.557326	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end GlcNAc residue is beta. It has a role as an epitope.
558882	-0.82025754 2.615428 -0.86464524 -1.9607005 -2.8503578 -4.6849227 0.25073427 0.8708594 -1.030733 0.06551374 2.072866 -4.0535407 0.19809383 0.19758649 -0.69602543 -0.25286135 -0.60234976 -0.8381934 -5.318185 2.5762866 -3.069464 -3.7468696 -0.9077249 -3.1504498 -2.1837366 0.12754074 1.1856116 1.9394579 -1.3955809 -2.7446134 -0.18166548 -1.9210876 0.17064631 3.4589052 1.9690306 3.4439998 -0.94321156 1.9567615 -0.3347797 3.980535 -1.9852343 1.1121562 -0.852021 -0.9399508 -2.7146518 0.4287801 0.63366205 0.8855104 -1.5101343 2.7819288 3.035771 1.4173863 -0.3649032 1.7496495 2.348365 1.0606735 0.65073454 1.4657707 0.38847154 -1.3166811 -0.40065286 -3.1744757 1.747724 3.7476137 -2.7271395 1.619123 3.2069316 1.6232119 0.03910835 0.80107355 1.5302861 3.3003843 -2.6054509 -0.80626875 -1.6103171 -1.7260423 -2.766824 0.5975067 0.19065595 3.149762 -2.5434484 -1.699718 -0.42500162 2.5355167 1.3313336 -3.5060081 -1.3830837 1.8989928 3.2227998 0.41758353 -0.8138488 -1.4303541 -0.4069929 2.6281252 -0.4224312 2.525607 0.4845668 -0.20150419 -2.8733344 -0.14064659 1.7960453 -0.8738316 -2.1870184 -2.332125 -0.09409304 -1.4324921 -3.5072749 1.4375863 -1.2226843 0.56119376 -0.44094968 -2.8718517 -2.0475957 -0.2548004 0.15697971 -0.7289344 0.25471213 2.5489569 0.98720044 2.2335036 -0.018906131 0.92747587 -2.1841114 -1.1059002 0.06957427 -1.2834036 3.9478693 4.0287538 -1.7780393 -0.47849315 2.645867 1.362262 -3.511288 1.4443985 3.2040374 -0.12214787 -0.9664034 0.35686344 6.1162367 -0.19764882 -1.344037 0.08789798 -0.82629716 2.3254635 4.520478 -5.252835 -1.871128 1.3288691 -0.1844465 0.4531252 -0.2375715 -1.1198266 -3.8519213 1.4503391 1.7000484 0.6166078 3.5650544 1.5853628 2.0475035 -0.9237278 -2.9488704 0.77560616 0.2535801 -2.2449963 -0.42325306 -2.0790231 5.258776 1.6605072 -1.7550534 -0.19595376 -0.9662548 2.7457013 1.6532067 0.61965436 -1.5175343 -0.51717955 5.27698 4.1265235 -2.9470217 -4.1682506 1.34489 -1.7083223 -4.307471 1.4905107 1.8211284 1.2967823 -1.8853563 0.27541277 1.9532382 1.6127886 2.937139 3.102893 2.3002956 -2.2074208 0.1633996 0.20956206 2.40414 1.2141407 0.27633107 -1.2884312 -2.2154872 1.1148732 0.79802614 2.2719722 -0.52964324 -0.8220097 1.7453598 0.21868706 2.6781216 1.3697959 2.0112545 -0.6075263 -0.28615695 0.28955 2.1358302 1.0150306 -2.911992 -0.7202719 3.0005429 -0.40038884 -1.1596247 1.2650474 -1.9165459 2.2499082 -4.3301725 0.12544212 -1.9288809 2.8623087 -2.3981519 2.3823571 1.197523 2.7725344 -2.3935983 -0.5131489 1.3203468 -0.76448846 0.49581283 -0.66599214 -1.7492602 -1.4991574 -1.0976133 1.0089084 0.27721685 0.3314079 1.4802485 -2.0194802 -1.2159386 -0.84012055 -2.1611598 -0.44262743 3.2894278 1.376025 -1.6852092 2.153362 -1.0741745 -0.36592793 1.84456 -0.8667749 0.48910594 1.5874946 0.3359967 -2.61693 -0.7831412 -0.5011095 -0.8061085 0.90430737 2.8574655 -0.48406154 2.0473804 -2.697183 0.4996165 -0.53468084 -0.13664985 2.3573635 3.3941536 1.2763426 -0.39458063 -1.2105296 -1.0797013 -1.0663521 -2.6251714 0.41302624 1.0162239 1.4086022 3.3679197 -0.9063712 -0.40368813 0.76151067 2.0392463 0.8322392 4.3316336 -1.880243 2.8859963 -3.597052 -2.0466878 -3.6562243 -1.3418047 -0.57891786 3.0152996 1.5569685	3-methylmalic acid is a dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively It has a role as a human metabolite. It derives from a succinic acid. It is a conjugate acid of a 3-methylmalate(2-).
21524386	4.862148 6.0664525 2.7933476 -14.94791 4.993181 -9.547752 -4.3565392 13.187549 -12.531509 6.26455 10.154175 -20.73093 1.8523632 -7.651801 -4.9035788 -7.907691 -6.365605 11.531353 -17.776562 -2.468769 -12.816869 -7.775151 0.79345953 -29.426767 -4.224597 18.565441 0.74808323 15.998124 -12.677378 -10.45868 2.7415614 -10.104783 -1.3309444 12.439923 12.741637 12.749787 -13.210518 30.420685 -6.329222 16.878838 -6.102251 -20.87278 -1.228911 -3.5343876 -20.866379 -0.7200074 -6.7514763 7.3470016 -1.4347211 14.51123 14.171806 8.487097 10.9064455 12.097084 10.176244 -16.011457 4.503871 -2.6094472 2.7257283 -6.184876 -5.3217735 -24.42652 2.7502093 27.469467 14.583091 1.3653377 -2.6375225 -2.7597609 4.995675 -4.2780905 -1.0000334 -5.539012 -8.331459 13.537178 -4.4032345 0.7586891 0.09155235 11.713243 1.8657161 2.2409248 -15.688825 -3.905793 1.8604629 15.49688 4.9940414 -2.3624065 8.100555 6.63608 25.740366 -11.364051 6.4102397 14.009726 11.808595 -3.1664474 2.7426891 -1.4310158 1.4819024 -0.81633574 10.5975685 18.034178 11.794843 11.775465 -10.582968 -1.4766108 -18.448614 11.692947 2.9774559 6.4535728 7.361648 19.52602 -9.343975 13.22552 -16.307531 -3.316937 3.3087533 -3.5290647 -2.301782 8.709571 13.926666 21.088991 23.880878 10.420033 -17.139605 -1.3506806 6.5478473 -28.432264 13.560262 22.497906 2.7935326 10.486271 24.987198 -15.066872 -7.8645296 8.266775 13.714513 -6.2388525 10.631101 7.111635 28.230658 -4.9208593 -15.811139 3.2433457 1.6540583 10.607118 23.253645 -31.006124 -11.716468 22.123205 -15.439887 3.508529 6.51658 -1.3009548 -13.267802 6.998921 -11.711148 8.349486 13.015803 21.71182 29.356308 0.90076345 -18.765354 4.5541987 -12.346167 -16.311813 15.410529 3.6978884 12.120552 19.748928 -8.29402 15.720834 7.494183 19.17129 -3.7996004 1.5883517 -6.0982685 -1.91346 29.171545 11.315097 -28.763844 -30.372997 2.877127 2.5549586 -10.344238 3.451466 16.276453 10.634343 -4.117629 0.7256488 13.322735 20.780704 4.981895 26.56915 -7.8253274 -1.9141964 -1.6516094 3.538991 0.28594396 15.431983 11.604026 2.813173 -15.388536 -1.3525286 7.0943637 6.6967916 3.9984376 -18.890944 1.9906516 0.572236 0.20129241 0.93947166 -8.294689 -2.614002 11.944269 -19.27254 0.7860444 -2.331911 -17.154305 -3.2330942 18.716105 -9.305741 -8.271149 11.66089 -10.71867 9.398273 -39.54469 4.464574 -11.792654 0.39697722 -15.483461 18.322554 -1.1836033 4.315778 -13.132024 -8.456053 1.6133014 0.28903076 23.254665 1.7888213 -8.588015 3.773848 -3.3451166 -8.246304 7.6329126 -4.7095027 7.4649863 8.039272 6.048533 -7.140997 -9.650668 15.214736 12.738159 -2.7073665 -3.2791877 6.749675 1.8599588 -6.308042 11.756872 -16.402805 -15.554375 -8.212539 2.80672 -11.786235 -1.1153316 -9.566913 11.657809 -0.20979206 1.9882503 -16.420307 16.799334 -6.6957254 -11.1874075 -9.867742 1.2234448 5.276874 1.4291917 22.666351 -10.088669 -10.068668 15.6053095 -10.474104 -11.931334 -3.9559543 -6.1867504 -5.7896175 19.000704 8.484016 3.2118673 -0.24075384 13.472016 12.646411 17.67397 4.980313 12.237796 -0.9142332 6.039224 -16.837152 12.710925 -1.9338055 9.737827 11.847531	R. ruber mycolic acid is a forty-six membered mycolic acid consisting of 3-hydroxydotriacontanoic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.
1235170	-3.7130148 4.60516 -3.3284295 -1.9118968 0.9583576 -6.589394 -7.25379 3.5450997 -2.250871 0.6051949 3.025939 -5.8534617 1.8973136 9.979282 3.645783 -1.6216145 4.2814035 2.6569169 -12.928071 4.2077446 -3.8409965 -1.1456683 0.26492023 -7.7874265 0.5952867 -1.4586501 -2.8186393 6.9792953 -1.6158859 -4.1787767 -1.2910839 -0.2973668 4.7142344 3.9448512 2.0793772 4.113635 1.6671602 1.4638201 1.1985804 -3.6474385 -0.7400786 0.21204841 -0.6059608 -6.9575343 -1.9614995 -3.245016 8.418966 -3.1228726 0.4673261 2.8137007 8.392655 -0.6972405 3.1280942 5.8961635 -4.993122 -1.8437564 -4.1164403 -6.422 -5.411391 -0.91219926 -4.0757747 1.4613575 -0.8837068 1.1106913 -1.0510767 3.0309906 -1.0039947 0.79895085 -3.7641485 6.55849 2.3741674 3.4474902 -1.9440981 -0.5834415 -4.373974 -1.7381938 -4.6854835 6.9030113 9.895769 8.8164015 2.6688356 -4.4209595 1.1845797 3.0164258 -3.396975 -2.2784796 2.9010968 -3.1924052 8.879078 -2.7377477 -2.236985 -9.667388 -1.50439 -0.36376235 1.7399415 1.903662 -0.017218389 -1.5301572 -6.112436 1.8575014 -1.4620562 -4.111766 -6.3467374 -2.8216097 5.0523925 1.6431744 1.2952957 -3.0535173 0.8617306 1.9384072 -3.414342 -4.8762684 -3.4287887 -3.6175487 7.951068 -4.166038 3.6627266 0.784021 2.9960895 7.290901 3.107129 -3.3567908 -6.7830443 -1.909671 9.777737 -5.650735 6.4534674 4.680521 -0.4177155 2.1324923 5.2273545 -1.9190433 -9.582639 0.490538 10.380553 5.0587153 -2.1822896 -6.822884 1.8954512 7.8092527 -2.5394235 -1.3499688 1.4123207 5.521321 10.400849 -5.524628 -3.6227677 2.1409812 -8.675051 0.8760742 9.885797 -5.8866854 -16.008495 2.440425 -1.4631865 -0.41696334 4.703136 -0.3575638 -2.4161494 -7.9098945 0.8685125 -0.45435935 -5.025212 -1.4117721 6.8086486 -4.798798 10.991886 3.8874888 -0.66605484 -4.8453274 -2.4510005 -1.6063701 8.889099 -6.096238 6.266617 -5.284852 4.641721 -2.1814246 -5.6606817 2.5047693 7.074247 -1.0021739 -4.194951 -3.7415364 5.610718 -1.9394039 -8.783584 4.00906 -1.2531315 -0.6525466 9.585631 -2.1830995 -1.5897362 -2.58151 -8.806109 -2.9040573 3.2857933 -2.0845847 -0.85096896 -1.9460336 4.494074 -10.831371 3.9575288 1.2118733 1.0908437 1.729809 -1.1604244 -3.9651105 6.7994328 1.4540915 -2.0734525 12.497751 2.3780136 3.6083727 8.864397 1.8323349 -1.648262 5.970995 -0.4903439 -3.0417016 4.003972 -11.386543 -5.8506074 -4.218707 -7.5082054 0.8709136 7.833888 -6.6019998 3.6139903 -5.6112795 1.0603764 10.350883 3.2029269 -1.1157796 -3.7603924 -0.77606964 -3.4415998 1.1463242 2.7617407 -0.99249893 2.4149656 -10.295755 -5.4847045 0.79900515 -0.10722776 -3.4633408 6.0341268 -0.8532782 -4.5703626 4.231527 2.509707 6.4779167 7.841416 0.10745898 -4.230033 0.23853841 4.729235 -8.536538 2.7525558 -7.7615123 -2.5608344 -3.5039053 -8.111683 3.1407146 -8.655939 -1.5775722 -0.48507524 2.203607 1.3522645 3.4958043 4.479281 -2.2414916 1.1483266 14.143354 12.448422 -4.342131 4.9921484 7.7364826 -0.19508521 -2.8511357 -9.694988 -10.760203 -8.749994 6.4734235 3.9484046 -3.800005 2.9406204 -2.3649116 6.1414056 -0.06000527 0.695001 2.8741803 8.647182 -3.9612477 3.1168122 -5.060167 2.3415005 1.6638311 2.8625848 4.7652607	3-cyano-4-phenyl-6-(3-bromo-6-hydroxyphenyl)-2-pyridone is a member of the class of pyridones that is 2-pyridone carrying cyano, phenyl and 3-bromo-6-hydroxyphenyl substituents at positions 3, 4 and 6 respectively It is a pyridone, a bromophenol and a nitrile.
3224	0.3435375 4.723362 -3.936178 0.41039318 -2.2896433 -3.1848245 -8.117846 -4.246095 1.5355675 0.56287897 5.931393 -1.4535823 -0.57322335 1.17074 0.6107459 3.100543 6.2568097 -1.373657 -13.145877 6.024057 -5.4958677 -7.110447 -2.9874184 0.34314498 -6.3543115 1.8737831 -4.315415 7.078109 5.0365615 -5.281318 -2.5906978 -3.8270855 6.9657903 10.399696 4.939 3.302408 0.83407307 3.1918023 1.1997107 -1.1323838 -6.920748 -3.079615 6.1601624 -4.760912 -0.86172724 -3.620717 2.7811472 -6.4171042 -5.238549 1.3475256 3.5737946 -1.8370601 8.551897 0.44887733 5.7038627 11.12524 -5.7592487 2.2386036 -5.105492 -0.33936435 5.156797 -1.809511 -0.73065144 8.723573 -2.5003266 -0.89150363 5.3552237 7.599715 0.2627821 -0.5457056 -2.4371257 6.625974 -2.9634788 -2.248693 1.9529703 -1.7998649 2.4021125 3.6377718 6.580792 6.446651 1.4151316 -1.9506067 0.61404586 3.9566677 -1.0334105 -6.667771 2.0862424 1.8098984 7.221381 -0.34163135 3.303103 -1.6773256 -0.7544292 1.3786862 -5.64677 6.39169 -2.1255422 1.3073263 -5.438795 -1.851016 7.3650723 -3.7199955 -7.5065203 -1.4660177 5.796126 2.6909256 0.09675645 -1.1590717 -4.703785 7.010685 -2.9089677 -2.7380924 3.3270826 -3.8060453 4.2885785 -0.9751664 -0.40359944 0.21832669 0.7794063 1.958806 1.6415762 -5.5858936 -5.974869 -3.055754 3.3472545 -4.9668574 5.694039 1.9605927 -1.8062228 4.0180836 0.17877105 -3.0768542 -8.949034 8.120682 8.443479 3.9579258 5.0082374 -0.18318516 6.0189896 1.412927 3.0604837 0.8003086 1.7936519 -0.70068085 0.9072214 -6.35541 -6.113541 7.0292325 -3.7662702 -2.9566321 -1.1046088 -1.129551 -2.4651508 -0.39009213 3.6299663 0.14263445 9.754465 0.04348984 -3.7429142 -1.2438966 -0.39173183 -1.1176306 -5.2954154 -0.79590464 -5.669185 -4.5277143 14.130608 3.9058497 -8.541907 -2.4731421 -4.020776 1.0365552 4.3837442 -4.0846515 1.8847684 -6.2957115 2.108916 -3.4631932 -0.79297596 1.9941479 -2.1546314 3.485902 -5.986188 -3.0021875 4.5046973 3.3461835 -7.541524 3.609242 3.0134566 -1.2922349 9.332619 4.037839 0.39665693 -1.7504154 0.62066865 -0.12977363 7.7486997 -5.7747984 0.7259685 -1.2105607 2.1170382 -2.999543 4.436947 4.8576536 3.6609478 0.98968214 0.6891674 -2.2720788 1.6676809 0.45431966 -5.7748785 4.982879 2.638483 -5.2548504 6.1047506 0.06735343 -2.0705538 -1.1798147 -2.500112 4.228946 6.9761567 -11.050377 -1.949058 1.391185 -0.070736 -3.626117 -0.81826144 -9.055043 5.1398826 0.17783806 4.60819 3.5652304 5.3937325 2.1106548 1.0080884 3.082283 2.9267118 1.8471541 -5.4144053 1.8388208 -2.235905 -3.6294951 -2.707212 7.530881 -6.5096574 -5.03998 4.596317 2.410565 -6.1645465 -6.218046 1.7952507 1.4098303 -0.37415546 1.5108315 -1.8436348 0.96021533 3.9277194 1.2630651 2.1096213 -0.29991138 -2.3420982 3.1743844 -0.08205638 1.9621239 -3.7961693 -7.7463636 0.022282653 -1.5362914 3.3215353 -0.5398241 1.102688 -2.6985977 -0.5151394 5.67362 10.915945 -5.627141 1.3174938 6.2163877 -5.1058397 -1.555524 -6.807804 -5.9153256 -0.22404872 5.784674 -0.48205853 -0.39767098 -7.014416 -1.1605694 1.8799222 -0.55676746 2.6671813 1.6648569 4.8430367 -4.729012 4.548082 -0.4969834 4.4886937 5.160753 1.0444728 -0.008233815	Endosulfan is a cyclic sulfite ester that is 1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide substituted by chloro groups at positions 6, 7, 8, 9, 10 and 10. It has a role as a GABA-gated chloride channel antagonist, an acaricide, an agrochemical and a persistent organic pollutant. It is a cyclodiene organochlorine insecticide and a cyclic sulfite ester.
6440301	5.2527666 9.3795595 -3.225462 -1.7758355 -5.546947 -4.66326 -9.4010315 0.17826888 2.6450443 6.1998734 5.4222336 -4.6971035 -0.37874004 14.072865 -0.7205694 -0.5960055 11.088411 1.0495315 -7.0248585 4.510083 -2.2788436 -6.6610947 -12.159498 -1.2951684 -7.465005 -2.200985 -1.1476389 12.138393 -0.29646003 -1.3950752 1.768248 -4.0089436 0.63354725 4.6163363 9.144902 -0.85081124 0.5717507 4.3993917 -3.251527 -2.965701 -3.82608 0.6634906 9.726113 -0.5797124 -0.35316902 -7.0628195 2.79092 -4.933765 -2.3113952 -1.2718198 8.729419 -5.079587 5.246173 2.864057 -0.26032332 5.4546957 -3.6720376 3.103596 -1.3230472 -0.14676312 6.134905 -4.9995046 -7.092958 11.300546 1.2632375 0.5680756 3.8255706 3.0144637 2.14249 0.16928509 -0.6415748 -1.1425197 -0.16505182 -1.6379522 4.554878 -3.3648298 -4.448184 13.237138 7.631761 4.923465 -2.2638235 -3.0948372 3.6443608 7.8530674 -0.058400214 -5.861067 4.537542 -4.021595 15.629883 -6.9511127 -0.3428529 0.28664416 -2.282944 -0.46045417 -9.722354 2.7952905 1.5098827 0.50479656 -2.8862827 0.6114079 3.9844165 -8.358087 -11.381435 -0.8148489 4.0360503 5.9614744 -2.379031 -5.2982707 -0.99450356 4.4600606 -4.334206 3.3757129 2.9678388 -1.8837935 8.282378 -3.4466147 -6.2065406 -3.748868 8.82424 5.8131075 1.8312525 0.8368837 -5.1729336 -2.3194718 6.9591246 -11.548179 8.325193 2.7785327 -1.8334887 8.149851 0.21051283 -0.7608862 -9.052655 1.2040669 14.125194 3.8714883 7.2905717 2.952982 6.4442086 6.6670866 -0.3728984 -0.44872713 2.0821393 4.9392524 2.2042568 -4.595146 -4.1637473 6.9275303 -6.5329657 -3.147405 -1.5345998 -1.8480929 -9.958606 2.6437047 3.99434 -1.7615864 3.934239 4.7996593 2.6637309 -2.8631463 -5.337469 4.1168394 -5.486435 -4.248461 -4.425187 -1.586514 11.266819 2.2671247 -5.170527 -4.449245 -0.9202688 3.1251192 5.5407724 -1.8952689 -3.0136971 -0.9102254 1.1640458 5.2750416 1.3235903 8.043095 -3.6572554 5.4567943 -8.605765 -5.3527884 3.181421 -1.9183481 -4.8403416 2.2532406 3.9375656 1.6016964 7.7301393 4.780889 2.3359609 -1.3317565 -2.2181199 1.7103448 8.43979 -2.028301 2.9214814 5.276322 2.1178384 -4.2237372 3.5933714 9.592675 4.89652 1.8169339 3.1870797 -4.957684 4.8234625 5.5834527 2.1128929 -0.30189738 -1.3502557 -7.3275666 0.7759976 1.4390309 2.0261252 -5.67435 -0.47213775 1.8045242 4.4777513 -5.668924 -2.289323 0.35500598 -3.133113 -8.08323 0.81199324 -4.901796 1.1852198 0.82748854 1.4997133 -0.6301675 10.544894 -1.9143363 3.7816856 3.2159624 0.28297955 0.928439 -2.1906328 -6.6405654 -3.7632186 -9.275358 -9.67209 0.47451395 -2.0460696 -3.3133543 2.8503063 4.043196 -4.00884 -5.203132 5.394098 6.1488385 0.2672604 1.6690985 1.0310549 3.6891518 7.021011 -5.36016 -0.90903455 -3.4104273 -5.0261087 -2.2467687 -3.645477 -0.95964396 -7.777415 -4.2063704 0.1070292 -0.6267579 3.524588 0.9636042 -0.5428733 -1.4652972 0.08301576 9.386791 5.2350492 -2.4663882 0.7817034 4.659128 -4.251837 -5.2247615 -15.6549835 -2.5424838 -7.059188 3.7951891 1.5920587 -6.5722637 -9.6086035 -1.506037 6.3826957 2.6145325 2.9593143 1.2803746 12.657084 2.840216 2.6948361 -10.639017 4.0861807 -3.815556 0.78304493 8.178686	Riddelliine N-oxide is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a carcinogenic agent, a genotoxin, a Jacobaea metabolite, a mutagen, a rat metabolite and a human xenobiotic metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide, a primary alcohol and a diol. It derives from a riddelliine.
24868263	5.1429143 9.332324 -0.6421016 -4.0541086 -1.8960371 -7.928251 -5.8197494 3.203731 -2.77221 6.28177 4.703558 -4.6028175 -0.29148224 5.261282 0.19537862 -1.6026824 5.2470217 1.7549706 -11.647512 5.1154103 -5.83661 -7.5457397 -4.65129 -8.18564 -6.8500013 5.5875597 3.8228192 10.990396 -2.268683 -5.366873 0.11993187 -4.7078385 0.0028613508 7.5524664 11.597608 2.6005325 -0.90938973 7.694914 -3.8403869 2.135312 -3.217792 -2.8257747 3.306597 0.7639625 -6.213672 -0.94018406 0.51819766 0.6689964 -1.4030112 5.4625363 6.7619762 -0.5305562 7.3744116 3.4173262 3.7332397 -1.661648 1.0101764 1.1485137 -0.7207428 -2.7464664 2.112609 -7.6196737 -0.9699539 10.651298 1.1616828 -2.369248 2.2420738 1.2108905 3.2193017 -6.3090944 1.6047552 2.509649 -5.426506 1.7161031 0.32509857 -0.55993485 -5.5438395 7.5835147 2.785937 1.8495301 -5.627748 -2.5673606 2.0736341 5.66965 2.0123515 -4.370695 1.0967398 -0.4027337 9.16472 -5.2349615 2.3820279 2.7488797 3.0214126 -0.4604288 -2.450725 1.808916 -0.29109633 -0.89859885 0.76061785 -0.22409734 4.616173 -1.801722 -7.0152698 -3.0653808 0.06915008 5.558883 -3.1361847 -0.038716093 0.14564547 6.154027 -5.921532 0.0066539496 -4.2434783 -1.9892217 3.9066653 -3.1939852 -3.529235 3.6722455 6.4095316 6.9344506 8.611631 1.7594941 -3.6595047 -1.1727736 5.6894116 -13.184932 8.75269 8.220057 -5.7763057 6.295244 7.230803 -2.1593118 -6.753104 3.1650245 9.412045 -1.3821385 3.7049377 1.7588149 9.5643 4.027262 -2.2585201 1.0707647 1.4717312 6.4553633 7.294309 -8.444727 -3.5608165 8.14556 -6.82803 1.923989 0.9815133 -1.0680192 -9.239028 2.5010688 -0.88132507 -0.60450464 6.075691 7.5771327 9.620258 -3.2907295 -12.123848 3.32599 -3.0048418 -5.389852 1.6209948 -1.8302304 8.277858 7.246154 -5.5789146 2.9238398 -0.055376317 7.449447 0.7370293 0.9154895 -1.8271598 0.33442438 8.327564 6.2372704 -3.8180368 -3.1665776 1.1964184 1.9902378 -8.242562 0.77502716 5.693071 1.2226896 -2.2533357 -2.7576551 4.374581 5.434729 4.1350665 9.585051 -0.07635163 -1.7387706 -0.11500022 4.950151 4.4522653 3.1075869 4.0447273 2.250371 0.5088296 -0.69342405 3.2540042 4.379081 3.9402544 -1.9635682 -0.016616266 -3.7049768 2.3410769 1.0069051 0.29743496 0.5155487 1.6304883 -7.6449246 1.5025563 0.8444292 -1.4455696 -5.324692 2.9027429 -3.6817718 0.0004376527 0.6029859 -2.8740923 5.1377907 -10.299778 -1.1302637 -5.873684 0.8357263 -2.861489 3.6673408 2.8123872 -0.21734023 1.6802746 -1.664598 2.552686 -0.6883303 7.6878605 -0.74472606 -4.505695 -4.8930264 -2.0597138 -3.9336138 -0.49359292 -2.393516 4.0074434 1.5679315 -0.7661002 -0.5737794 -3.4355357 1.3266269 7.327632 1.9175982 -1.5032028 4.023004 2.9137626 -0.97958195 8.224047 -5.051801 -6.5268683 -2.260354 1.0596926 -3.5691242 -2.8438518 -3.496636 0.20359927 1.2646656 4.6160116 -4.3502655 7.3710628 -1.2540044 -2.9972641 -0.9490886 1.1136268 2.2118084 4.850634 6.7989984 0.52457964 -2.0681393 2.2628534 -3.649476 -7.29535 0.2977048 -1.3154395 1.3985447 5.9867635 -1.2087375 -4.4037223 -2.9817889 7.918289 4.211692 4.4994116 -0.2337459 9.39149 -2.1900377 0.65464234 -7.666242 3.40815 -1.048025 3.678502 3.6365552	Prostaglandin I2(1-) is conjugate base of prostaglandin I2. It has a role as a human metabolite. It is a conjugate base of a prostaglandin I2.
16679966	-0.66878986 4.1972675 -4.597302 -2.1095202 -3.0634968 -4.8469462 -5.0095243 0.5715326 0.37155145 0.35960925 6.048786 -7.200963 1.8664994 13.551443 3.9551952 -1.1485126 5.2110095 1.9483826 -9.164137 4.1243467 -1.4813405 -4.5410166 -0.71753836 -3.2158012 -0.06872256 -1.119168 -2.2317495 9.917474 -1.6442469 -3.3404207 0.7734585 -1.4705015 3.4138355 4.8855376 2.3848302 4.4802794 -0.065115854 1.6328925 0.13064402 -2.0260365 -0.7427027 1.3970188 2.2395334 -7.144279 1.6006927 -4.9594827 5.87149 -4.523894 0.9669025 3.3948703 5.082746 -1.5312871 2.101733 4.7065763 -1.4312309 2.566976 -3.8857462 -3.7344244 -1.4235513 -0.6895475 -2.553809 -0.7989227 -5.431422 1.5910814 -0.58998024 -0.9328314 1.8096426 4.166573 -1.9212263 3.3203232 3.085696 0.2879604 -0.10906686 -1.4525778 0.117748335 -4.3986464 -5.8555503 9.964992 9.097604 7.87776 -0.01665558 -4.262408 0.6119758 2.8834941 1.0320904 -1.6953424 -0.20483406 -5.1133637 11.217554 -5.9496155 -1.599056 -3.88872 -0.7174594 -0.15802442 -0.84554833 4.220683 1.5636961 1.4043014 -3.2699218 0.3485203 -0.5386313 -9.565235 -8.066759 -2.6068523 5.355885 1.4382508 -0.3022231 -5.142977 0.867838 1.2990562 -4.114692 -1.9477469 -3.185309 -2.4092705 6.8434844 -1.8046594 1.0336626 -2.1833756 2.8430715 6.1420965 3.2602477 0.0795018 -4.1609697 -1.3856881 7.2545156 -8.018694 6.8480024 3.1754556 -2.3195684 4.489355 3.9781065 0.22325048 -8.364731 -0.91528916 9.67784 4.8295918 1.6084914 0.44879708 3.9455774 8.814242 -3.8354053 -1.3103302 -4.035871 3.8068545 5.572623 -4.440319 -3.9235656 1.6395795 -4.7858653 -0.008698836 4.2270417 -3.4988804 -14.031701 2.7911363 -1.5123578 -0.42515254 5.084392 0.48778653 -1.3735772 -6.608314 -1.6853927 2.1295333 -3.449535 -3.052487 4.286437 -3.0228758 7.3178635 4.6107516 -1.2742884 -3.9488566 -1.1487445 1.3167387 4.0134897 -2.320047 -0.7625767 -2.2219136 2.200314 2.011853 -1.7995982 4.6896105 2.7433155 -0.50896114 -6.415042 -3.6536784 1.7530544 -2.6445022 -6.4954696 5.310402 -0.8132559 0.5502519 3.2639203 0.61425316 2.5810862 -1.7426871 -4.9082837 -1.608196 4.9962544 -3.8061638 -0.28629428 -0.23654637 1.6020263 -7.3168597 2.7051854 3.8451421 1.3943431 2.126738 -0.8845321 -3.980963 3.692958 1.6045595 0.26129094 6.2260857 2.0441375 0.31761277 4.064717 0.17227939 0.2527532 2.9220822 -1.1178069 -0.6239242 3.5973225 -7.358893 -3.725142 -0.34452808 -5.207165 -2.8915484 6.8178873 -4.4145627 1.1705085 -5.23849 4.269583 6.276983 4.8069777 -3.78459 -0.3863949 0.22308323 -1.7894686 0.8794755 0.40947837 -3.7578814 -1.8393968 -6.9615293 -6.766587 0.4306351 -1.1645999 -3.0032818 4.757898 0.021426402 -2.2595582 -1.3691629 1.8433869 5.4429927 3.712978 0.32443058 -2.3563929 0.28775233 3.696049 -3.138687 1.0640832 -5.3270693 -1.957453 -5.355269 -4.8512316 2.8947334 -7.30473 -0.40383235 0.71355414 1.4014392 -0.18784751 3.1965327 1.890492 -2.3845346 0.6200691 9.704675 5.984952 -2.8980317 3.74149 4.454922 0.40093002 -3.3810241 -11.435153 -5.6194487 -5.896128 6.2529087 5.47055 -5.717601 0.052364647 0.34536564 7.5225754 1.3695251 -0.6745241 1.1793003 7.450324 -2.1264067 1.6436089 -6.6898456 3.2227979 -1.0436865 0.44999784 6.6873174	Bauhinoxepin I is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an anti-inflammatory agent, an antifungal agent, an antimalarial, an antimycobacterial drug and a cyclooxygenase 2 inhibitor. It is an aromatic ether, a dibenzooxepine, a member of phenols and a member of p-quinones.
53323940	4.592654 7.611828 -4.2916727 -4.7099023 -8.4443245 -8.1983185 -4.308149 -0.029659018 0.577555 8.887336 6.00624 -9.847226 -1.1776086 12.464907 0.05438996 -0.013800681 10.321232 -2.6650822 -12.771911 6.0097446 -8.65817 -13.084062 -9.745736 -3.9943814 -9.6530905 2.1275113 2.1547523 18.02712 -2.223682 -6.724156 0.86321867 0.02734398 -1.990841 8.035084 12.514838 2.7944906 -3.5073135 5.049515 -6.8685613 2.8625555 -4.7349787 1.4288104 9.948789 -4.098573 -4.6040382 -4.6859555 3.4984324 -1.6210998 -2.2424262 6.7001624 8.687626 -2.8650932 5.3401256 2.3535047 3.5016556 6.804109 1.0018698 5.6676035 -0.57798207 -0.7727525 3.7332878 -8.152259 -3.6228447 12.727001 -4.7658978 0.4846476 6.1164765 7.9979997 3.0219 -3.1511655 -2.4586692 6.0034027 -9.444419 -2.261533 3.5982373 -7.106357 -6.58976 11.833902 5.6700273 8.024247 -6.291646 -2.817742 -1.4324454 8.937732 4.471298 -7.9175982 3.206998 -4.291104 15.001766 -6.0183296 1.8360417 -1.141731 -2.6683688 3.1416085 -4.791559 7.337403 0.61307395 2.2949965 -4.4877596 -1.2291247 3.0954778 -10.814737 -11.215993 -1.5073094 5.2362137 3.7750366 -9.479602 -6.534081 -4.674744 7.9414625 -8.884423 -0.2650863 -0.45106804 -0.4741253 6.52516 -6.184957 -0.3786037 -0.692842 7.540356 10.027735 4.171559 2.8850818 -5.2028112 -3.308699 7.2093616 -13.138065 13.01564 6.655919 -5.873743 6.69216 7.4418097 0.62816405 -12.69935 2.156342 13.590437 2.8821967 4.351487 5.0501165 13.207197 9.819327 -8.099732 0.048189916 -1.7178966 7.767908 4.1580944 -9.589916 -7.822171 5.599142 -6.761478 -0.2724031 -3.0738626 -2.9599373 -13.1587715 4.841355 5.09425 -4.3597665 8.11325 5.8105693 6.5940156 -6.04225 -7.768434 5.3601003 -4.991229 -7.092927 -9.294131 -3.3188307 11.015309 4.5108976 -6.1192923 -3.6597068 -2.348298 7.638604 1.781053 1.8392515 -4.4249854 -5.39244 4.5215616 10.13578 -4.8907733 -0.5305113 0.2101255 3.7111778 -10.455827 -1.0988879 6.5799794 -0.04805836 -6.2480526 2.5134864 4.4015713 4.679197 7.903682 10.392075 6.5894046 -7.592194 0.5585294 0.5192871 9.632586 1.7093081 2.4952838 3.0579157 0.61131966 -2.1340544 7.025457 10.236025 2.7689276 4.6846123 4.6788173 -1.8125619 4.757235 5.402909 1.6518075 0.25332975 -4.487984 -6.5658765 3.391882 2.4333305 -0.37005824 -4.194892 2.153971 1.1005874 3.0000963 -4.051923 -4.996212 3.2368476 -5.7488484 -6.149953 -3.6266541 2.7539415 -3.0283241 5.3158755 1.7322137 1.7281222 3.320444 -4.529505 3.7677398 2.0785186 4.784316 -1.1412159 -0.88780636 -10.004809 -6.4607897 -1.5399518 -5.437182 1.203983 -2.9872503 -2.1643686 -1.1921415 4.0004826 -3.2489316 -6.051115 6.960063 2.89426 -4.754701 4.0043507 -0.7069774 6.1291466 8.610482 -5.269979 1.8215605 3.201805 -6.249529 -2.6414218 -5.856911 0.43249506 -5.4278436 0.091783285 5.391523 -1.8393087 6.373359 -2.7712226 -1.2165515 -2.994229 -2.1908758 9.549087 8.023313 -0.2638699 -0.4751281 0.39744198 -1.615357 -7.6621866 -15.093898 -3.4322023 -1.0828371 3.0261676 3.4882014 -8.286596 -10.663151 -1.7878118 13.49036 4.144392 5.512352 -1.9015827 15.266858 -0.95083016 -5.6676245 -15.80914 1.9609561 -3.8479917 2.8012705 8.40453	Zhankuic acid B is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has a role as a metabolite, an antineoplastic agent, a cholinergic antagonist and a serotonergic antagonist. It is an 11-oxo steroid, a 7-oxo steroid, a 3alpha-hydroxy steroid, a steroid acid and a monocarboxylic acid.
44828481	-0.069604605 6.073629 -2.2938526 -5.1752644 3.0287986 -10.602444 -9.3215 5.214259 -7.966861 4.7997293 12.614129 -10.592548 5.5597496 11.375666 7.7732573 -1.9766419 3.615146 1.878128 -12.710779 6.1475163 -6.774827 -3.5052085 0.8075834 -11.006748 0.6159152 -1.5971763 1.7459004 12.276125 -3.8576596 -4.1536193 -0.90810597 -2.3669097 4.444838 2.0756063 2.8953183 4.404379 5.796565 2.053439 1.2377448 -1.0556986 -2.002292 0.80325425 1.2427124 -7.063512 0.95156384 -1.9213971 10.468989 -4.542701 -0.7598874 2.2897034 8.330545 1.6826979 0.6516243 3.5447354 -4.486028 -1.5073378 -7.9012036 -4.4548893 -1.1293982 -0.41408372 -4.0442333 2.490723 -1.9494257 -0.118895106 0.41703188 3.227659 -1.767093 -2.419744 -1.3672607 -0.22358884 3.4729888 0.45189735 -2.185296 1.7637255 -3.6416497 -4.51829 -7.8845334 10.207142 11.144164 8.9721365 4.7328224 -3.9765933 0.56490964 -1.536932 -2.574739 -2.3690743 -2.4242728 -4.2396455 9.199771 -4.7210526 0.38273257 -9.794777 1.6349355 -1.2899144 0.47845772 -1.3833705 1.0500814 -1.3864844 -10.8174925 1.4665585 0.22027326 -4.9252167 -6.791976 -2.177264 3.8560712 3.5840878 0.86059767 -6.081478 4.5244575 -0.49776533 -3.851805 -4.6428466 -5.640956 -5.6818066 8.115396 -3.7722304 4.825558 3.1355026 2.5609403 8.544134 3.709019 -2.9931426 -4.408305 -2.778342 11.388928 -9.458788 3.928228 8.283517 -1.9769624 2.0205474 4.0656776 -0.92663157 -10.168185 -2.3607464 7.007142 6.0631204 -2.6825986 -10.032999 2.2453191 7.563689 -1.6711787 2.7194564 1.0400074 4.1490803 11.842262 -9.430358 -3.2767417 2.6614974 -7.878171 0.6610169 10.083211 -7.107978 -15.543836 3.0869884 -2.1284971 0.56154084 1.3408546 -0.72038424 0.98166513 -8.189937 -0.20344631 -0.3614966 -0.842788 -3.5569634 10.804527 -0.54360723 9.395859 6.17843 -2.3886409 -5.220539 -0.26316348 3.1748505 7.6672955 -1.9034879 3.1376858 -2.350567 5.9288626 -4.0710077 -6.831711 3.171422 9.19938 -2.5174193 -9.256115 -5.31489 3.8703043 -1.1669068 -9.793433 -0.2775697 -4.0421276 -0.72237825 9.795572 -2.0798862 1.0281951 -0.6890006 -5.300813 0.9228575 8.220889 -1.6669352 0.8524472 -0.4919175 3.8582096 -11.334443 3.3050208 1.4742397 1.6664023 -0.5109883 -0.41238898 -6.4088755 9.564802 1.2327726 -3.1478205 10.39001 5.301416 -0.004557453 7.037348 0.5921738 -0.86907667 0.79158425 -1.1690478 -5.425438 3.2523751 -9.162827 -11.251242 -2.7745137 -6.7870517 2.2111175 6.6104455 -3.4594562 2.3547506 -4.264922 5.1884 13.073949 4.72317 -2.8490524 -5.355047 -2.9434052 -5.5569086 0.47018152 -0.6679333 -2.5822601 -0.16732207 -6.7450614 -1.3303293 0.37639374 0.7520699 0.091776066 0.6379733 0.7585289 -5.3595247 4.9981937 1.3051426 9.308754 3.8725805 0.08819793 -5.221629 -1.9716389 5.799789 -5.2996716 -0.80567443 -8.676591 -0.28519323 -6.1976027 -9.257732 1.4997107 -11.119733 0.68276536 1.0289063 0.7814313 1.9468329 5.0694704 2.4776149 -4.567865 -0.0896896 11.4982195 8.59706 -4.052009 5.2849793 10.444877 1.703052 -1.1050706 -11.042434 -8.018745 -6.9893813 9.127996 4.598332 -4.611855 6.4500136 -1.4402088 5.9837937 3.566345 -0.60620546 2.4706485 6.5618095 -2.0003314 3.054522 -4.436219 4.151196 0.7477009 3.2445583 4.536896	(E,E)-1-bromo-2,5-bis-(4-hydroxystyryl)benzene is an organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups. It has a role as a fluorescent dye. It is an organobromine compound and a polyphenol.
71768148	-12.586312 18.943422 -10.282566 -3.4112544 -0.7628398 -36.743355 -9.672064 1.791621 4.322298 4.929346 11.183178 -28.900057 -8.761188 23.147985 10.86663 1.5773405 10.929296 -2.3158245 -49.157257 18.921167 -21.91395 -31.587109 -11.698947 -20.758772 -8.577766 13.513569 -1.0179831 27.372576 -3.8912199 -16.57913 0.9526613 -15.251442 17.4748 28.578358 20.559807 11.067284 -8.898088 9.315265 -4.447391 -1.4999613 -15.793746 5.675676 -3.8308425 -16.425222 -6.570628 -13.169069 16.32393 1.7245845 2.715619 33.158806 18.799438 -8.698271 23.474747 12.26955 15.77699 7.5465527 -17.570871 1.6187135 -15.98983 -6.350836 -0.55780256 -4.860325 -2.3190517 17.08277 -11.6214285 -4.5418363 17.691265 21.900454 -5.4781766 -1.6630465 4.707886 15.284422 -18.117407 -5.7643995 -0.8186018 -20.539087 -35.234375 33.52316 28.029564 27.089266 0.023333497 -20.955729 -2.931139 12.453115 6.5121264 -7.7858386 9.444029 -4.4082255 34.56629 -11.152724 -6.585136 -16.029902 -3.654395 6.901103 -8.969416 14.061203 9.262233 7.4778376 -15.466869 -7.473932 11.706242 -24.03576 -37.78789 -5.4731326 33.370106 3.9497106 -2.998027 -12.117162 3.3964686 19.07745 -19.298689 -10.55025 -10.67921 -6.9542446 37.28692 -18.809855 9.623462 -0.8310024 16.631107 27.008213 20.786364 -2.7378623 -30.337149 -9.387306 32.056995 -42.082165 41.590706 21.155598 -15.321286 19.680061 15.6320095 -5.1986394 -37.17855 23.999847 49.18382 19.994993 8.555057 -10.846149 29.448767 31.142187 -11.615696 -11.112797 -0.08205684 19.8761 44.385983 -24.018818 -13.35599 23.543417 -33.318596 1.2908494 23.201103 -2.8620143 -55.03904 5.65893 -3.187792 1.3940074 44.835983 7.8176966 13.664595 -30.272831 -22.746628 5.3831887 -25.14562 -12.677847 19.199099 -14.872905 57.216652 24.434063 -26.878286 -21.388132 -5.4687943 20.312437 27.631086 -12.114326 0.96853566 -14.60262 19.923222 23.261608 -12.214475 5.6999974 -2.177468 -0.5739249 -31.361662 -16.616508 15.899376 -15.555705 -14.913254 7.6217637 13.054603 2.157247 27.441446 11.951985 5.955657 4.541476 -18.356737 3.5375066 17.657001 -4.7501926 -2.9044955 -1.0090072 4.73633 -29.321 17.36521 30.078506 5.2706575 1.4345924 -2.100331 -8.258015 12.478389 12.132038 2.714239 14.156871 1.0682318 -11.597135 13.519236 12.86185 -2.7219458 6.8672247 -3.6529238 -9.843191 16.729498 -34.977875 -18.12307 2.0874083 -29.237825 -19.90518 5.0095787 -14.387996 2.516239 -4.013172 10.588612 26.918112 11.152471 -3.8070595 -5.9901233 -1.4982295 11.002995 0.0061238855 -8.746501 -9.583479 0.61060965 -18.178547 -16.922794 4.0765395 5.5188403 -11.742524 10.462121 -1.9453868 -10.647867 -2.5655558 21.79103 24.841831 -6.042362 14.333037 -9.038048 12.209972 17.806774 -28.19621 -2.7643747 -12.068558 -9.116009 -20.259562 -18.252247 5.434595 -22.266834 -2.6557539 5.2677426 8.987373 17.091074 10.352679 9.211576 -14.214552 0.15972653 30.214958 38.826324 -6.5594873 13.550856 11.191236 1.295098 -4.3246026 -36.242542 -23.56365 -15.386147 22.65798 29.253708 -24.31076 -5.9880548 -1.3709365 36.52754 3.1811442 7.7000785 -10.157067 38.238693 -13.010387 8.380681 -28.418695 11.527344 -7.4490175 9.369508 16.704313	Chloroorienticin B(1+) is an organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroorienticin B.
91859954	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809093 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.0363228 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170117 3.8652372 -1.1532451 -6.938502 0.2761818 3.2820728 -5.7455096 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.14846957 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238257 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224597 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824031 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080628 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Arap-(1->2)-alpha-D-Manp is a disaccharide that is alpha-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-arabinopyranoside. It is a beta-D-arabinopyranoside and a glycosylmannose. It derives from an alpha-D-mannose.
25010750	-0.32365832 1.7103473 0.6883566 -3.222101 1.8171364 -4.457531 -0.44604886 1.6155366 -3.0424101 2.0660486 2.5018713 -5.0120873 0.6727037 -0.035663366 0.6434821 -1.2256178 -0.16713962 -0.8242278 -4.8699384 2.4078314 -4.303767 -3.1247103 -2.121797 -6.69781 -1.7282345 4.1904874 1.5803125 4.348981 -2.7614515 -4.2891726 -1.0393717 -1.8410616 0.098898105 5.0666595 3.4115622 3.0752099 -3.6860306 5.165779 0.574762 5.3575115 -1.1501188 -2.645894 -0.14744107 1.6277353 -4.9731774 -0.21402615 0.44494677 1.1424071 -0.93757534 3.7972796 3.1002796 0.80979866 1.709907 3.1362996 4.0501623 -1.8078414 1.7380189 1.6675884 -0.08999847 -1.5508265 -1.3958604 -4.748035 2.8361187 5.8525925 -1.4236786 0.94866186 0.3363346 1.1733123 -1.1360992 -0.39147893 0.7966591 1.1922941 -3.4508913 1.5224116 -1.7272432 -0.571394 -2.553413 -0.19826242 -0.18511036 0.9040325 -4.631389 -0.63835156 -1.2195319 4.3416758 1.6883774 -2.5244682 -0.9640554 1.8669357 3.3647265 -0.2851054 -0.17821488 2.2919838 1.248998 2.144985 -0.015476827 -0.5836508 -0.4881996 -1.2594963 0.11574368 2.5939648 1.2312336 2.9263546 -1.5446882 -0.5822953 -1.767707 0.23533097 -1.0400109 1.7042149 0.3326977 4.8402195 -3.2405427 -0.3192256 -3.7044868 -0.12536412 -0.9734933 -2.7224894 0.43122405 2.654089 2.984647 4.4378433 2.7446737 2.5305257 -2.4282336 -1.098018 1.9071083 -4.3652077 5.559754 4.5300355 -1.8409753 1.5468776 4.8331895 -0.53937787 -2.7508402 3.9977734 2.1008465 -0.97348994 -0.62509614 -0.01182048 7.1381965 0.26858896 -2.0477374 -0.35321444 1.3851714 4.2919164 6.3486032 -5.2548714 -1.9293576 4.151781 -3.8142078 0.9181444 0.48009703 -0.22897667 -2.851962 1.985233 -1.3898786 -0.11493865 2.33311 3.3575866 5.5056057 -1.4119298 -6.104385 1.2485163 -2.3007128 -3.743692 2.2903433 -1.5269765 4.4437885 4.7079487 -2.749782 1.4713187 -0.4356554 3.1342027 0.071920946 1.0415112 -0.19930448 -1.5968286 7.7220573 4.457207 -6.2821164 -6.8929825 2.985441 -1.4846694 -2.4808242 1.4070381 4.042343 2.663641 -2.4980514 -1.3328652 2.816047 3.9587336 4.0859632 4.5248923 0.09208787 -2.4899478 -1.658865 1.3314028 -0.009460628 1.5923138 2.835512 -1.328281 -3.2073495 -1.7026558 1.4429168 2.79576 -1.3479853 -2.7833395 1.7498121 0.79318213 2.2529411 0.9735044 -1.5298198 0.6551254 1.3336725 -1.8480873 2.6053603 1.281357 -4.8971972 -0.10597223 3.200087 -1.3816965 -1.3173286 2.627862 -2.638944 2.2949853 -7.97231 0.6758312 -1.569404 1.1071541 -2.768574 3.3312154 0.3932637 1.7811414 -4.316131 -1.8452481 0.57799596 0.80956614 3.3165064 0.09858225 -0.909745 0.7175014 1.0260326 0.2683125 1.6052182 -1.3309536 1.2117512 -0.9799782 2.0627894 -2.62364 -2.8135853 2.1691911 3.5612736 0.82113147 -0.63342565 2.2660294 -1.0456709 -0.9327193 4.4213133 -4.451259 -1.3167169 -0.5729738 1.5852555 -3.0618231 -2.4366024 -2.5059085 1.4586911 0.87304103 4.0117264 -0.4359472 5.351051 -1.4140017 -1.4091616 -1.282776 2.9335704 3.8170161 3.407333 1.2525854 -0.78597087 -1.4203379 0.8526983 -3.1019988 -2.9876568 -1.3179036 -0.99974096 1.0076516 4.4959707 1.1659801 0.8999399 0.35413867 2.7933316 1.3025306 6.4405937 0.108032204 2.5967705 -1.6293057 -0.24442054 -3.3987935 0.84305084 0.14792041 3.7820904 0.8147019	N-hydroxytrihomomethionine is an N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position. It derives from a trihomomethionine. It is a conjugate acid of a N-hydroxytrihomomethioninate.
20056440	-1.0370603 3.9492323 -5.5261865 -3.3754349 -1.3541914 -5.877767 -4.5449867 4.1966248 0.54347247 0.97123384 5.642776 -7.8801417 -0.5792191 9.369164 1.8743541 -4.997511 3.5842044 0.10144548 -9.330042 6.819826 -4.4264946 -2.34189 -1.0409219 -4.834882 -2.4067328 -2.7088244 1.3581059 5.0345225 -5.0005093 -4.820013 0.34357047 -0.1728965 2.658092 9.412717 1.7020104 6.605302 2.3392878 1.4646884 -0.12052228 0.13807298 -0.45238027 4.0616884 -0.4856281 -1.5061082 -4.7898035 -0.8032675 7.6454663 -5.6982646 -0.007008955 1.1989787 5.124053 0.8968952 4.064761 4.980987 -0.80805695 1.6346164 -1.6434311 -3.3930805 -4.623759 -4.8296256 2.2960594 -2.692662 0.7192122 3.5237908 -6.543206 1.2706281 1.7512218 4.4042363 -0.7311217 3.8069932 3.1902974 0.7688722 -5.813156 -1.9491348 -4.391853 -2.4914277 -8.342628 4.8882027 9.805538 10.118975 -0.33327532 -5.3417397 -0.5515679 5.8654065 0.14370482 -0.8311824 -2.1528716 2.1226816 9.390988 -3.371541 -6.638286 -3.3464165 -0.16181086 3.7610278 -2.1861444 3.8948493 5.7901134 -2.1385791 -2.4057834 2.9656389 -0.69388235 -5.4699144 -7.2954884 -0.10212505 1.9364312 -0.025486797 -0.20983312 -3.735277 -1.5370113 4.6711826 -5.0732136 -1.1744612 -5.2008333 -4.5566072 3.734189 -1.4874483 2.8345168 4.0747 0.15774028 7.687613 4.7949038 -4.662133 -3.7632427 -1.3888222 5.530595 -4.5987 12.235338 2.275222 -1.2126805 6.0272713 6.142189 0.27399465 -9.065446 6.5124617 8.825941 -0.94975996 2.9346442 -1.4681525 5.3928246 8.253377 -3.2490983 -2.307261 -2.2772558 1.5148401 9.710475 -6.1993904 -5.5979533 7.09222 -6.03034 -0.41615844 6.338319 -4.4217253 -6.5574627 1.0443907 -1.002122 -2.1566832 4.8898044 1.6674383 3.1309845 -6.399585 -4.0473967 -1.0526103 -10.036132 0.28225845 3.8842793 -8.5699415 10.961409 5.6024265 -5.1188765 -3.5820253 2.0304794 0.19912916 9.31274 0.3967494 1.8621264 -1.7414439 6.347861 6.0445104 -2.4012141 -0.11587389 5.636528 1.202883 -2.4639628 -1.773054 3.9622936 -0.29324892 -4.7995834 4.972844 0.31182772 0.49140814 9.682179 -0.07525992 3.552737 -1.3833972 -1.9495597 -3.3957145 1.3328574 -2.9537354 -0.29809785 -0.61731195 0.49685824 -7.327191 2.1471438 5.1034613 -1.0530761 4.3095574 2.5736012 -1.9683063 7.300834 4.7726016 -0.5895591 4.8176866 2.689013 6.1058426 5.098821 3.796081 -1.2310945 3.0172298 -3.331393 -0.6038668 1.085374 -6.792677 -7.800417 -1.5441866 -6.3351235 -2.0371656 4.9195633 -2.6872334 0.52178615 -2.386788 1.4565461 9.002386 -1.7537153 -2.533748 0.35468468 2.388 -0.40945324 0.3550451 -0.23342662 0.42545798 1.51204 -5.9843283 -4.5931544 -0.37873864 -1.3837321 -1.1445158 7.454221 1.0073451 -4.4591665 -0.056048073 3.5182884 5.1826906 6.1755023 -0.5925472 -7.163613 0.6230846 3.6738875 -2.4950156 3.1248946 -5.7544565 0.29017556 -4.363273 -4.4823737 3.4503386 -2.9909449 -1.5967553 -0.25358933 4.7591853 0.8070153 3.803693 3.2323275 -2.0926929 4.090678 8.467531 8.173368 -6.021244 1.5345719 2.792879 -0.91706425 -1.341219 -7.683316 -1.3862623 -4.385748 5.5613155 5.3287487 -3.3067553 4.439044 0.5195816 1.9905401 -1.5330489 6.5870376 -3.3478444 7.15098 -5.3772593 0.098422855 -7.468623 -1.4569545 5.062839 2.7761486 2.952243	Thiencarbazone is an N-sulfonylurea in which the sulfur atom is attached to a 4-carboxy-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a metabolite of the herbicide, thiencarbazone-methyl. It has a role as a herbicide, an agrochemical, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a metabolite. It is a thiophenecarboxylic acid, a N-sulfonylurea, an ether and a member of triazoles.
51529142	-0.38328356 4.387089 -3.070054 -4.2843533 -3.6025124 -1.5541553 -4.9547205 2.9973488 1.6998745 0.5430969 3.8397694 -6.024012 1.7717265 8.641548 1.7804027 -2.997298 2.0537467 0.1461325 -8.515627 1.7421093 -4.0107927 -4.937537 -1.1710386 -2.5335953 -3.6828268 -1.2891762 -0.8391861 5.646838 -2.8341708 -7.0377197 0.8280349 -2.301807 0.62945175 6.52383 4.0128756 4.665465 1.1946447 1.7101663 -1.9308013 0.7426939 -1.3276912 1.4623302 1.5338578 -6.5002055 -3.490312 -1.8176191 4.987497 -0.02944766 -0.13712345 2.3728483 6.954678 -2.7431865 3.0732956 4.9929094 -0.710323 0.18088508 1.3811414 -3.3114078 -2.8063738 -0.51719606 0.4446591 -3.2291002 -1.2316916 3.9104877 -4.6154723 -0.423232 2.8286304 5.3388796 -1.3852146 1.2589442 -2.004506 2.3224137 -5.7292233 -5.139805 -2.7031896 0.18509938 -3.7431831 4.313795 5.8605094 9.086584 2.229485 -1.2316132 1.7821269 4.6154532 -0.9176621 -0.01205574 1.6240096 -0.5847779 5.611526 -2.770302 -5.270094 -2.5152845 -1.5316902 -0.0054636523 -0.19376624 5.558008 2.6893876 3.4788618 -4.914849 -0.0021404624 -2.3009763 -7.2398868 -3.4682171 -1.0439829 3.1614647 -1.3487937 1.0441467 -4.4460616 -2.4705846 3.2989693 -1.669768 -2.8904445 -4.3090267 -3.0790503 4.981101 -0.41594645 3.493983 -0.5155527 2.972557 5.895847 3.734333 -2.7821207 -6.0744987 -0.9753996 5.7773147 -5.8394494 9.269837 2.3162372 2.8527513 1.9208449 5.644917 -0.71007645 -7.81344 1.1016945 7.4299083 2.9490588 0.17321965 -0.80379593 6.643886 8.295556 -2.5322125 -1.7264334 -5.51525 1.7764815 4.442905 -6.6805863 -3.501109 2.117354 -4.593515 -0.5685916 1.4637848 -0.81420213 -13.098046 1.7087227 1.6956513 -4.6653876 4.461964 1.9892054 1.2375454 -6.970263 0.18520659 0.67682743 -5.068139 -1.5200949 0.69575053 -5.205673 6.907293 3.169503 -2.9104648 -2.5601892 -1.03529 0.1541084 4.1163588 -0.766988 0.029977724 -4.867166 1.3224657 4.16901 0.16189466 0.22125074 3.3440092 -1.0788686 -1.8748828 -1.1654338 3.3828578 -2.9921613 -6.7340903 8.359667 -0.120957956 2.0494838 8.428737 3.269144 -1.935806 -3.9747465 -1.5507785 -4.043844 1.5927849 -2.0095048 0.008780319 -0.82064176 0.4981317 -3.0801904 1.1567583 6.2269306 -3.7941473 3.8359792 4.3145657 -3.2966285 6.329092 4.1223555 1.3502799 4.743136 1.7214531 3.415628 5.189046 1.4877589 -1.1699593 4.523239 -0.43101513 0.85393286 2.765593 -10.388358 -6.427298 -2.0563655 -7.6211233 -2.1687853 5.3949804 -3.0621467 0.8883317 -3.4027317 0.21742555 7.8912835 0.21070293 -4.6777215 2.908871 0.60618615 1.9471679 0.09814522 4.2068415 -1.5333471 0.65110326 -1.9236735 -3.9105866 0.95085615 0.31471536 -3.5090404 4.149604 3.9389505 -2.9894595 -2.1600466 4.5172305 2.1823635 1.9726201 -1.8737807 -3.8160102 2.2787213 2.3958457 -2.2358482 2.7518137 -4.531069 -0.67494106 -1.4982914 -6.1819186 4.0519667 -4.383154 0.664291 -0.51952493 0.8350047 1.2812448 1.8508306 3.5803878 -1.5480106 1.0120337 8.859071 7.1461377 -5.394498 5.7911716 4.8075137 -1.7498132 -3.464348 -4.846091 -3.3724208 -2.2323797 5.2201743 4.896879 -2.843505 -2.0082893 0.5991502 3.1163652 -1.600867 5.2359986 1.9949124 6.516416 -3.889072 -2.1484582 -6.777633 0.53272974 1.2026976 -0.2201245 3.805837	(S)-imazapic(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapic. It is a conjugate base of a (S)-imazapic. It is an enantiomer of a (R)-imazapic(1-).
5460236	2.4881482 4.215775 1.2821394 -2.7061012 -0.9334967 -6.55062 -0.13461904 3.8732338 -0.16029249 1.89188 3.762045 -3.8437247 -0.89808184 -1.426651 -2.1962953 -3.370554 -1.2699206 0.25216287 -5.0482965 2.6571367 -5.4712005 -5.1545954 -3.4508755 -2.6691532 -3.0593703 1.354233 0.48430723 1.6805526 -2.4095185 -3.8849015 -1.6315415 -3.1698916 0.38024983 2.1436772 3.629557 1.7498477 -0.5499853 3.6987245 0.15859804 4.2891526 -3.6253767 0.32850635 -0.9259285 -1.314371 -4.049208 2.132124 1.0758421 0.1803038 -3.0595856 0.12031928 6.2962165 -0.42764795 1.9787475 2.0489507 3.8322988 -0.80045366 1.0577463 -1.7888893 -3.1270761 -1.328565 0.78693324 -2.2793565 1.9493487 2.3727062 -1.1176231 3.0099826 2.283702 0.94458836 1.7431594 -0.25527707 1.2244185 3.1446886 -5.047155 -0.2016344 -2.4482217 -0.7206913 -4.254525 0.1422342 0.060322702 2.5077968 -2.8041532 -4.2736225 -2.1690376 -0.1305274 1.2716559 -1.664498 2.1060286 4.1475224 1.7916602 0.7686194 -1.1089975 0.85446125 -0.5705174 1.0870446 -3.3978238 1.7255126 4.2890425 -1.6024022 0.114273176 -0.26213783 3.6831958 1.1018434 -2.4516907 -2.447483 -3.7453356 -2.4890404 -0.04476817 -2.4303055 1.2636408 2.771946 -2.9728537 -2.139261 -2.2141201 1.3896435 3.5112052 1.3712211 1.7604021 -1.2674237 2.9170306 1.1311934 4.161667 -1.7185361 -6.326423 -0.8952211 0.9168515 -3.848236 5.50654 5.537694 0.98082757 1.5653118 4.22087 0.3614736 -3.227207 3.0169704 4.2562914 0.7262605 2.6757421 -0.33881694 6.2872334 0.48380193 0.31273606 -0.2990132 -1.1103446 3.2525706 5.8455167 -4.7099614 0.44579887 4.9507155 -1.2046478 1.0378115 2.3217747 1.4888023 -4.8197412 -2.5718277 0.66448414 2.364057 4.85133 3.4858963 3.4017797 -0.5361088 -4.04797 2.0411193 -2.4151394 -3.3813143 1.0735075 -5.4595995 5.2427397 1.9402869 -4.413719 1.2435905 1.4359056 3.8489702 1.805835 -0.1868924 -0.27048212 -1.3734956 6.127192 3.0432131 1.4119369 -4.567976 1.7171146 -0.016164685 -3.593059 -1.0968482 0.97461927 -0.18310626 -1.6127264 0.32343987 2.7090218 1.8709172 3.632542 6.1501846 2.1002562 -0.74333537 -4.115536 0.2604305 2.600367 1.1213155 -1.7889016 -1.6751119 -6.316999 -2.027514 2.785383 3.6796625 1.498128 0.66982603 2.0643034 1.9577549 4.169537 4.492691 -0.6244358 -0.8333825 -0.47061864 0.20115349 0.1385597 -0.28158793 -2.000422 -0.11484747 4.251412 1.4267501 -1.5858089 0.82406723 -2.8796341 2.6389587 -5.143183 -1.7104493 -0.76472104 -0.20928495 -3.5959654 0.62625945 0.13350984 4.333956 -2.2557983 -1.6560899 1.4514886 0.15626472 4.408644 -2.7761638 -0.2722862 -0.74714196 2.7634325 0.34265444 -0.24311349 -2.0320687 2.9393249 -1.7077205 -0.83297247 1.6130452 -0.19127205 0.19254375 3.0281205 1.1036451 -1.0735714 0.3731209 -0.90781844 1.5609272 2.1902099 -4.0638 1.1743246 -0.33642983 1.2934953 -2.6118467 1.7917875 -1.1181097 2.5795166 0.17813855 -0.08594501 0.5302936 2.6676598 -1.9852537 -1.2772772 2.0164223 4.743449 1.074938 4.3421683 0.9063084 1.1493272 -4.007092 -1.1405183 -0.15779091 -0.36333933 -2.6594555 -3.218955 -0.55363387 3.043729 -1.828147 2.282863 -1.6130253 0.64598125 -1.3036119 6.603828 0.5694442 2.0855436 -2.6752539 0.3794866 -3.1071846 -1.3786694 1.6297319 3.0651717 2.5890942	4-phospho-L-aspartate is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-aspartate(2-). It is a conjugate base of a 4-phospho-L-aspartic acid.
16722148	-1.3420794 8.747171 -3.5234356 -4.266782 4.3101583 -9.781642 -10.980576 6.6049585 -3.809184 2.7954392 6.017132 -9.002985 -0.652693 6.906636 1.8294821 -2.3936236 2.2534845 1.0148916 -13.323958 5.05838 -7.5735083 -1.9895078 -1.7940118 -9.601316 -0.4512303 -0.39530414 -0.326655 7.792999 -3.0900545 -6.2060866 -0.11021866 -1.8174036 3.0499158 5.976634 -0.83133185 5.246955 5.252593 4.475867 -0.59416115 -0.86304 -4.9956646 3.0092564 1.2186556 -5.125193 -5.6714168 -2.7566364 7.203279 -3.4237914 -0.78572154 3.6174147 7.7394886 2.3223045 4.3642125 2.933364 -3.0345213 -2.020723 -1.5408602 -7.026311 -5.346718 -3.6009662 0.06057185 -1.7693869 1.722362 2.6445444 -1.5461138 1.8194923 1.0408591 -1.1429545 -0.5509319 5.5976706 1.089915 3.7481258 -3.3119476 1.479949 -4.8343596 -0.06706473 -4.729203 6.9147577 9.866251 10.339605 2.367124 -4.733694 2.0120032 1.309269 -1.3528281 -3.7200685 2.9111214 1.6239629 11.800261 -2.6289876 -5.2986197 -8.245759 -0.48277536 0.3194965 0.31004125 1.5238405 1.401437 -2.511149 -7.677512 2.097803 -1.1648233 -2.2183175 -5.9358726 -3.0172806 3.2716699 1.697287 1.4182713 -2.7923374 0.36376116 4.264324 -2.6642432 -5.1320105 -5.705056 -2.7181723 8.624711 -4.2231684 3.202937 3.77819 2.4246383 6.610556 3.805365 -3.8237414 -9.371282 -1.4026085 7.5220213 -6.6226726 9.365566 8.938039 0.42562032 2.339023 8.766816 0.30479467 -9.63543 4.4234076 9.696653 3.3851874 -4.2003055 -4.719097 3.601107 5.4484057 -1.9003439 -1.129168 1.4457314 4.5867753 12.7237835 -10.808559 -2.832909 6.004314 -9.126556 3.2605245 11.498329 -4.791421 -11.897692 1.973863 -2.8099668 0.7937645 7.519181 2.8585632 3.3914964 -8.278815 -1.6956675 -3.0063398 -5.752215 -4.0427446 6.8198514 -7.1479745 14.973377 3.558166 -4.254039 -2.3763971 -0.8517823 -3.253672 10.877946 -2.9164228 5.8886285 -4.398636 6.6054406 -0.68411946 -5.8660803 -1.8551382 9.149548 -0.44390294 -5.7281976 -3.9447765 8.382163 1.5605634 -7.976262 3.2103262 0.48446319 2.1907446 12.157064 -1.8700879 -1.9556853 -2.7247672 -6.6331005 -2.596782 1.5870432 -0.21646366 -0.5772815 -0.83063644 0.81398773 -9.72156 1.0586823 2.6340795 1.0462139 2.248059 -0.28283778 -3.3182957 8.714053 3.8233144 -1.7415524 8.890878 4.0341806 4.095046 5.858999 3.9116669 -3.4005542 4.2162495 -1.2423254 -4.4302998 4.4009757 -10.802225 -10.087592 -2.862501 -12.353194 -0.005891755 4.595698 -3.530672 1.4958825 -2.5569463 2.071317 12.961942 0.5834532 -3.95213 -1.5811493 2.5667808 0.9306676 2.0995264 1.1615632 -0.90414816 2.2211068 -5.4963074 -3.864225 1.948461 1.0249882 -3.5256078 5.3841243 1.7891338 -5.6394916 4.2378426 5.0650754 8.086679 7.4148912 -0.25593624 -7.621347 0.46755198 4.0818977 -7.8749037 1.2342049 -7.4789534 -0.2554972 -3.2133758 -4.5001473 3.4822772 -5.679948 -2.4997435 -1.468302 1.1042279 2.013068 3.3294091 3.623213 -0.63055366 1.388561 7.366559 15.209955 -4.332389 2.3158805 2.847362 -0.71720386 0.76689565 -6.9985623 -8.431374 -5.135109 6.3356504 5.8117123 -3.8678894 4.242324 -1.7825134 3.4715836 -2.387797 4.5361476 1.4236124 10.086985 -5.568705 3.218618 -8.366904 1.4110909 2.8791075 1.4874325 6.0256095	Linkable Ro 320-1195 analogue is a racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. It is a benzoylpyrazole, an organofluorine compound and a primary amino compound. It derives from a Ro 320-1195.
86289076	2.5895543 10.973223 -8.947324 -10.939959 -9.029975 -7.2289824 -6.2920203 9.633143 -1.171288 11.640012 6.361164 -21.48369 1.1937714 13.007832 3.9336228 -14.192288 18.6035 0.21313402 -23.263752 4.4296403 -2.2695396 -21.212765 -9.305575 -10.286348 -8.584321 11.445877 0.5685592 19.40052 -9.003052 -21.61366 -6.2707887 -1.5449796 3.1148202 19.05162 10.354888 9.37506 -5.5740166 19.194908 -0.5563328 10.033353 -10.90978 1.9771538 8.423454 -16.57973 -17.766516 0.6199234 0.438572 -1.1135666 -4.6301775 7.9635897 8.991496 -6.3782234 9.813197 16.034477 6.7217865 12.721855 2.2155554 -0.2375721 -2.6556828 -4.888054 14.328698 -15.292837 -2.5773816 20.524017 -9.787918 -6.3357034 8.462112 15.318837 2.8949904 -2.4258437 2.410879 5.651113 -23.175821 -4.6793675 2.2451737 -8.823437 -4.0733147 10.680417 10.606497 15.916021 -1.1830484 -12.392135 -1.7029715 16.349556 4.955586 -1.957528 0.24166793 5.065089 10.853027 -11.292297 -6.37749 6.021115 5.73177 -1.0629106 -1.4884 9.959578 3.4954545 0.13529028 -6.6205654 -4.0638595 5.887614 -21.383085 -16.39491 -7.2749033 0.95705 5.801712 -0.97085315 -11.394976 -3.477577 17.174526 -6.197167 7.957178 -15.434478 -10.86402 6.5920715 -4.41262 7.979369 -3.5983446 3.023753 20.332804 9.366397 -0.88263756 -10.308593 -3.5583534 7.858596 -20.277203 20.116383 5.9839964 -3.6519296 14.033202 11.328074 -6.5991 -13.631568 0.96848625 24.96179 7.280391 3.9931335 10.347487 37.299526 16.621655 -12.3058195 -2.5418034 -4.401485 10.425591 10.568582 -26.436176 -16.578709 12.204914 -15.368376 5.340799 1.0880394 -3.7714896 -31.4193 0.58737 -3.4719164 -0.8115742 20.904028 19.472021 21.897629 -14.7501545 -17.647951 7.7920575 -7.3588595 -11.109304 -1.8592138 -7.8109975 23.191244 12.044924 -11.3325815 2.4913678 2.2760744 6.9924912 7.6632876 3.5819662 -2.9049032 -6.966209 14.2826605 15.254437 -6.3600016 -0.95191437 6.028865 -6.6605983 -18.529305 -4.8598623 16.315079 -0.088368386 -23.733088 15.702425 6.174289 8.688945 27.444588 17.743912 1.1618271 -7.930858 0.22818728 2.121902 16.369677 2.8315983 9.605557 -3.4353147 -11.492652 -2.6661887 5.38555 20.299046 -11.433011 -3.0630534 11.099428 -2.3397503 9.292112 10.033289 2.3506923 18.41657 7.574566 -14.574417 21.259283 -4.0566845 -10.606349 -4.7713447 11.777618 5.352929 6.303942 -6.409562 -15.2391205 12.907762 -23.499212 -5.591367 4.3889723 3.0281687 -1.4074239 -2.8632174 4.297963 7.384185 -5.888042 -21.80604 5.110162 7.741786 19.808464 -2.586708 -3.705696 -11.556855 3.3474216 3.36559 -16.614677 6.7284474 -5.102789 -18.24376 5.3599677 7.755428 -6.182182 -7.0941453 20.897312 4.1945853 -13.4194565 3.8692358 1.0493281 7.0067134 21.426832 -7.369094 -1.2308922 -17.263865 -2.1107442 -18.626108 -10.530571 7.038903 -6.4351063 4.916353 7.2391224 -6.173808 6.262344 -10.381292 -8.275469 8.936694 14.3864765 19.649733 9.749301 1.5721292 -5.2802234 5.755422 -11.399058 -12.154683 -16.870619 -0.9473244 4.2516804 -4.5488577 7.6651897 -7.9617786 -7.870203 3.2232137 20.033348 -4.4197254 19.747158 -6.5650163 22.532528 1.3595389 -5.4354877 -23.055635 10.48745 1.2121664 15.909474 17.162842	Cobalt-precorrin-7 is a cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of a cobalt-precorrin-7(7-).
11490	-4.37878 5.7869678 -5.938244 -2.8379204 3.0243812 -10.823454 -10.362847 2.5509958 -8.647182 6.0899353 7.8838835 -8.723245 1.2370642 6.6524 7.390218 -2.1952643 2.120378 -0.5538366 -12.690111 5.5572433 -8.220532 -0.4388854 1.4936557 -7.050077 1.8573034 -2.7743254 -1.3179785 6.714282 -5.189399 -7.791329 -4.5396028 0.3736147 1.952798 4.243734 -3.7844837 7.1306777 1.7139442 3.6212125 0.6246824 0.075216055 -4.545516 3.7776167 2.1970456 -0.916869 -3.9281554 -3.8944507 11.611635 -6.967887 -5.356577 5.991116 8.530943 3.4083657 5.074075 3.285059 -1.6182137 -0.5363766 -7.663854 -2.9942234 -7.367434 0.094732285 4.7270584 0.19428273 -0.33532178 -0.61806715 -3.5920074 4.4899797 -0.009940267 1.2612603 -2.7272296 3.4747353 2.5220003 0.9339677 -3.0891347 2.947084 -3.4230547 -2.7368522 -5.9968486 5.8381186 9.970304 11.063689 4.535787 -6.7777286 -0.5566097 3.0850868 -4.6047997 -2.7177472 0.8210728 -1.4787626 9.220967 -1.1434047 -0.05037519 -8.845914 -4.449284 2.9565284 2.9797444 2.2822487 4.073053 -4.3947806 -9.335003 2.2183661 -7.7552066 -1.6161425 -8.173827 -1.5976292 6.808342 -0.36481738 -0.06152141 -6.6769705 3.172456 3.0223787 -10.41524 -2.6481304 -4.8314905 -4.624686 6.8501563 -4.2586746 6.5076265 2.8109477 -2.1204512 9.257301 2.1099555 -3.671232 -5.963709 -5.975977 12.79617 -4.2683697 5.0476127 7.3924427 1.6206766 2.8957925 6.593089 -0.07934687 -6.46152 3.1559193 3.1029196 0.6524243 -3.6389596 -12.022845 -0.31745735 4.974047 -4.557096 -1.4295487 1.6598116 1.8952804 15.642942 -5.5311723 -4.7134047 2.8618793 -7.8841095 0.4438759 14.42412 -10.761901 -9.475179 0.43844008 -1.4554062 -1.1082814 3.3146605 -1.6920364 1.112944 -7.045198 0.2214746 -2.2341328 -7.61675 0.54505396 8.606931 -2.781458 12.49889 3.3167152 -4.8979917 -7.103394 1.5402347 -3.1254935 8.782125 -1.1209432 5.7212763 -3.0787482 8.801831 0.5756108 -9.709831 -0.9644569 9.836867 2.93599 -5.8133492 -1.7004136 4.690007 4.4199667 -8.899484 3.6390476 -1.8843818 -0.85391223 11.728312 -2.8214424 1.4074562 -2.192205 -8.148245 -3.7803667 5.187282 0.9530359 -0.74788046 -3.6721277 -0.43876514 -17.859194 3.2794783 4.0523252 2.997672 3.669757 1.1923816 -2.7995665 10.587438 5.3682404 -5.193471 12.817227 2.5677164 4.2411532 6.95197 2.6700149 -3.1598027 4.250463 -2.4327466 -6.052581 1.0093725 -13.0852 -8.754417 -3.8098717 -7.5861983 1.3723907 10.811983 -2.9849362 3.716135 -3.1398392 1.3303344 13.52375 2.644577 -1.6612966 -4.4913654 1.6148365 -4.729068 0.5903777 0.97551644 -2.324886 1.393788 -7.996394 -3.2240622 1.3262373 -3.8342054 -3.319573 8.224325 -3.5015886 -4.9058304 5.599912 -0.072956 9.583191 7.43999 -0.85973114 -8.824648 0.78738517 4.0729427 -4.533243 1.0601735 -6.9144464 -0.14146444 -3.872007 -5.138729 4.9165163 -9.9021225 -3.0070548 -3.678243 4.4734597 -0.6662903 7.5329056 1.6298201 -2.6578097 0.9323751 12.579283 13.215308 -7.844368 4.3035545 7.8203325 4.9817896 0.02870585 -10.854315 -12.213577 -4.8570275 10.297768 8.875699 -5.1915894 9.531228 -2.382766 6.250596 -0.36543915 2.8905437 -1.0474176 9.1880665 -2.9496837 2.800939 -3.6186836 1.7004844 3.0424 3.067367 4.595224	3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is an arenesulfonic acid, a member of azobenzenes, a secondary amino compound and an aromatic amine. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
176907	-1.4369347 3.714867 -2.9010525 -2.5451393 1.2901504 -7.173117 -5.293346 2.6208725 -2.979473 2.0337796 4.892587 -6.3478413 1.3937777 7.921342 4.3957534 0.10345219 3.2023113 1.592247 -8.454523 3.6199625 -2.5472875 -4.374957 -1.440115 -5.8059797 1.4825646 -0.12806346 -1.4006993 6.998744 -1.1998615 -2.2798917 0.5899762 -2.3423152 3.6369743 3.5781982 0.155903 2.7242446 1.0550944 1.4523699 -1.475171 -1.8330829 -3.5457833 2.5675912 3.0211172 -3.98206 0.3259976 -4.1391296 7.141259 -3.0288522 -0.8003185 5.1594033 5.470209 -0.60780954 2.8627596 2.6727557 -1.8808552 1.3227242 -6.1411047 -3.7821107 -3.3047924 -0.011647541 -2.3426917 -0.82311654 -2.7055473 1.5558056 -0.55408466 -0.8343328 1.2609353 1.4819957 -1.7026262 2.8721735 1.2065058 1.3350029 1.0995792 1.2501321 -0.4698978 -3.9123726 -6.3657513 8.134968 7.31649 4.685282 2.1812258 -3.7027767 1.3477399 -0.15270013 -1.071957 -1.7837106 1.6484416 -3.7016888 8.427151 -3.861453 -0.7534649 -6.1852345 -1.5735606 -0.25920412 -1.1398098 1.229471 0.47819012 0.29037648 -5.631009 -0.82221127 -0.7406033 -6.3382635 -7.5245357 -2.539574 7.454944 2.266981 -1.2481412 -4.5058894 1.822452 0.88617945 -3.4292662 -3.1568713 -1.8617431 -2.0052426 8.138265 -4.450515 2.9103246 -0.95233905 2.0232356 5.5597963 1.6056764 0.0910312 -4.4796414 -1.7078136 8.053372 -6.755488 3.6441622 6.548293 -1.4833761 1.6674069 2.2434046 1.0667934 -6.810227 -0.26854077 7.719624 5.1155896 -0.08239536 -3.1975925 1.9489677 5.3315506 -1.0263789 -0.8406979 -0.42714572 4.0611253 7.8535104 -4.8780575 -1.0377997 1.1199522 -7.187981 0.95561033 7.4842443 -3.477091 -11.127826 1.6972302 -2.298191 0.64577353 5.307922 -0.43930042 -1.2025611 -7.373243 -1.784666 -0.70925117 -2.2714038 -2.768287 5.0873737 -2.1056988 10.088146 3.4014902 -3.1496425 -6.3359838 -1.0860993 0.6846961 6.411807 -1.9605916 1.2153316 -2.753931 3.1835315 0.41264096 -4.180364 4.0940313 4.040656 -0.742864 -8.294501 -2.6426356 3.1530411 -0.5646551 -4.0364213 0.76816964 -1.2239048 0.7987454 5.3333273 -2.488257 0.18355562 0.18431285 -6.2164845 -1.4032704 4.852231 -1.6683567 -1.3281379 -0.8086061 2.0344381 -8.701508 1.736034 3.7040708 2.0666234 -0.013400614 -0.58992743 -2.5964878 5.128666 2.411516 -0.01352495 5.280694 1.3456233 -1.1847079 3.8016531 2.4807532 -0.4389746 2.2535284 -1.9946355 -3.5125573 3.327269 -9.055118 -5.963545 -2.6143184 -5.416413 -1.5429742 5.3981028 -2.5975664 0.5214024 -3.9171586 3.4907868 7.277731 3.672998 -1.2148166 -3.1359596 0.51175654 -3.4301033 1.8154438 0.118682474 -2.8769298 -0.4892893 -5.716093 -5.055669 1.2326981 0.19079985 -3.4318526 3.1656632 0.27771288 -3.4049234 0.8992356 2.6864877 7.19034 1.7042775 1.09154 -4.021298 -0.2839538 3.604987 -4.5344553 -0.8195619 -5.6479783 -1.6605425 -4.2526336 -4.9130936 3.1327791 -8.0023575 -1.6811103 -1.38311 1.2830083 0.43435785 4.6037397 2.1016355 -2.6681094 -0.25837287 8.303866 9.287306 -3.7031016 3.4534595 5.049185 0.0072373524 -0.10778988 -8.402465 -7.25808 -4.0485487 7.367325 3.5467315 -4.9166646 1.8364962 -1.0858691 6.9076467 1.0646342 0.15152839 0.5906729 6.8501863 -1.4772679 1.9089706 -5.3498435 3.354784 -2.7239583 1.113046 4.5948315	Dihydrodaidzein is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.
11633740	-2.1255577 1.5546718 -4.443385 -6.738307 -4.475352 -7.827334 -5.9505525 5.029409 -0.94419605 5.2850084 10.447382 -10.387967 3.904368 14.278544 9.33033 -4.6129885 9.554835 -1.5748932 -18.55295 -2.2581978 -2.00792 -9.780078 -2.0907261 -11.123023 0.5927647 -4.0564084 2.6052418 17.445534 -5.409748 -3.85145 -2.536793 -1.2630223 5.8557878 1.937086 5.7610416 6.6196513 1.0982667 3.8226368 2.456343 -2.9276798 4.937568 -1.8929534 -1.6944227 -12.911537 -1.533412 0.7003494 7.3070545 -3.1981626 2.9891229 10.31655 8.270809 -2.6513712 8.006033 11.505089 2.0530577 1.3241631 -9.079635 -7.3984456 -4.430974 -5.9531336 1.0489402 -5.2363977 -0.74024546 7.7150607 -4.7865624 2.0158844 3.9348786 0.80949354 3.4222827 5.214184 6.8710756 -1.2650759 -7.995303 1.5324137 -3.8526 -3.952225 -9.601211 11.074515 10.911817 2.692642 -3.5364294 -4.877805 -2.627792 2.4258683 2.2473621 -0.40097123 -0.1809197 -4.2635646 10.368126 -3.286344 -2.1374578 -4.104618 5.396968 -0.4242279 1.5323085 1.5229706 4.891348 0.5988929 -2.8625226 -1.747565 1.7992902 -8.704437 -12.525043 -4.621651 2.693636 4.5601883 0.3086437 -2.6313891 5.513656 -1.9932141 -5.899325 0.52762896 -9.256582 -1.9341316 3.9839718 -8.452946 -1.6998245 0.35260728 6.577715 15.754887 8.473264 1.9007521 2.2996771 -0.7678206 7.508712 -13.735257 8.959525 8.968427 -5.8127356 7.127987 6.6014786 0.90423685 -14.1293335 5.358036 15.9799185 3.5486672 -3.325431 -0.78703773 15.213472 14.363238 -8.683992 -4.169293 -3.9799938 11.301332 11.643559 -19.030148 -1.7764539 0.77394044 -14.405993 0.8686445 3.0734494 -2.585222 -23.21781 7.063635 -0.49450216 0.18955724 8.936609 8.801831 8.789576 -11.246887 -11.164278 4.001963 -1.5716194 -10.912124 9.283714 -3.8813913 9.530837 10.5172415 -6.161893 -3.333057 1.9553226 9.938654 5.46315 0.92647195 -3.6599216 -2.103004 10.825194 6.679528 -6.709392 -0.23184386 4.7435846 -2.7289734 -13.004242 -4.4903774 8.37517 -1.4088016 -8.742053 3.831638 0.6913331 2.2515192 5.6914396 6.942175 3.2233732 -0.6523672 -4.0966387 0.7666604 7.7533712 -2.5112367 -0.97252136 1.126895 1.8420229 -7.896365 4.3705316 5.7922564 -3.0293057 -1.8176357 2.2008262 -6.03867 6.0868664 0.77935 -7.1183615 7.9688783 0.7644449 -6.038527 6.236274 0.7137578 2.9018476 2.956121 1.7625573 -3.7398043 0.50861895 -0.91422904 -8.854289 1.6611357 -11.881108 2.633986 5.23086 -1.8329151 2.3190649 -3.620993 5.0342646 8.036453 0.1568495 -4.928266 -1.501618 0.18528154 -0.82952535 -3.3592176 -3.116278 -7.846383 1.0078381 -2.5966473 -4.4564257 -2.9473348 0.40328348 1.9706059 3.7650344 0.8621114 -4.609889 6.2234497 2.4941187 4.8283277 3.1386135 1.3390139 -3.3478858 -4.8666377 5.710391 -9.298135 0.75767577 -7.602735 -0.8779877 -12.052728 -7.73676 5.4680495 -8.372875 6.7306814 1.974327 4.8021197 4.035217 4.263022 2.361642 -4.93104 2.3700516 14.406677 8.21523 1.1853987 3.6358273 7.871788 4.501988 -1.643207 -16.720884 1.5302484 -10.18976 4.1099024 8.073884 -6.793061 2.505954 0.361389 13.809179 6.1657066 6.6793294 3.3655477 10.505435 0.08433943 0.4290341 -7.9769254 3.4757879 0.75328493 3.8194325 2.8218102	Cochinchinone A is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, a prenyl group at position 2 and a geranyl group at position 4. Isolated from Cratoxylum cochinchinense, it exhibits cytotoxic and antioxidant activities. It has a role as an antioxidant, a NF-kappaB inhibitor, an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.
521348	0.58232915 1.2263552 1.1662245 -2.2298365 0.45148432 -1.5655819 -0.384601 1.1694559 -2.5801132 2.3037271 1.5264072 -4.1882005 -0.03576821 0.3306827 -0.51166195 -1.8748838 -0.36211893 -0.31015527 -2.1793888 1.1971921 -2.8873765 -1.4978329 -1.6289971 -3.4068484 -0.9703939 1.8242021 0.5695043 2.4150324 -1.5157721 -2.6435506 -0.31697568 -1.2012297 -0.9895085 2.4233866 2.6968515 1.2096802 -1.2991333 3.1208272 -1.135676 2.2083225 -0.84194237 -2.2675142 -0.32895762 -0.45133358 -2.907619 0.82975584 -0.37533194 1.435158 0.026362315 2.4203937 0.592412 0.45556304 0.5989314 1.3417611 0.87955964 -1.2886541 1.4215747 -0.30966726 -0.32626063 -1.3528203 -0.8758913 -2.7596211 2.5130668 3.4715085 0.55462 0.8191546 0.17197363 -1.0600607 0.34662676 -0.659304 0.111490846 0.50846887 -2.641047 0.6190199 -0.9789386 -0.14188895 -0.48895913 1.9859449 -0.006493777 -0.07166174 -1.659825 -0.121470615 -0.56020963 2.1036367 0.8513116 -0.47956407 1.8691934 1.0861053 3.2144914 -0.20903285 0.06635149 1.2862724 0.39838886 -0.5185158 0.053329118 0.8286737 -0.3552874 0.006580746 1.1476254 1.2919209 1.3923374 2.1779268 -1.6006594 -0.5711569 -1.8048819 1.0137153 0.35446098 1.8022139 0.015982136 2.8750744 -1.4183985 -0.20565018 -2.685277 -0.93542135 0.22476391 -0.97593164 0.10852925 1.4312857 1.4301903 2.7356377 3.0338497 1.4116421 -1.94806 0.5032023 -0.51348853 -2.6552904 2.5921245 2.8874154 -0.47203866 1.1726136 3.5014787 -1.1698261 -2.3501725 1.6665344 2.0816157 -0.5618668 0.30288887 0.7099361 5.2199683 -0.11027585 -2.866093 0.48364016 0.9666382 2.0002527 2.5791752 -3.5675952 -1.3058308 2.2600238 -2.0518706 2.1497974 -0.036957532 0.017951176 -2.9864438 1.5253876 -0.55058986 0.05301229 2.5853014 2.6774228 3.7270832 -0.048795838 -2.8315842 0.062698126 -1.8051503 -2.436957 1.5672054 -0.7849118 2.3384411 1.5974325 -1.3701804 1.486185 0.91326034 2.9221148 -0.35978183 0.5520254 -1.4035671 -0.5011691 4.2007294 3.1376097 -3.0016375 -4.5403566 0.6413409 -0.5138546 -0.94377697 0.9525022 2.7193284 0.6434919 0.11209657 0.45565113 1.5948378 1.8484118 1.6689106 4.163194 -1.3048935 0.13051814 -0.62180614 1.1672319 1.123263 1.4012121 0.98566526 0.3391165 -0.8671557 -0.429146 2.0356433 2.8509505 0.4222483 -1.4672734 -0.09863891 -0.10143559 0.49132222 1.4212267 -0.5069001 0.26971412 0.28242576 -1.7480576 0.3828893 0.24979739 -1.8240422 0.010487199 2.1829422 -1.4909892 -0.9551704 1.1106384 -1.2832956 2.034195 -5.1365614 -0.28188854 -2.2741387 1.0362204 -1.2892226 0.9874271 0.11223231 -0.116078116 -1.6368604 -1.4489179 1.4124423 -0.06393286 2.8655488 -0.13988699 -1.1847177 0.0038622469 0.19829568 -0.5076523 0.7182753 -0.9037986 1.7853861 0.28577623 0.13782302 -1.0735582 -1.8718635 0.877047 2.2979703 0.8002062 0.36104792 2.0573547 0.88311553 -0.86696887 1.856446 -2.1092346 -1.5304412 -0.2937721 0.20281547 -1.7649193 -0.78857815 -1.0397335 2.3587396 1.3001266 2.3231478 -0.39142084 2.6687424 -0.7857647 -0.8808777 -0.899778 1.2631907 -0.0098878965 2.492323 1.7184467 0.22342163 -0.63753533 0.8203441 -0.8807431 -1.3374978 0.0060414467 -1.006872 -0.5320673 3.5834394 -0.4377871 -0.2123966 -0.8837417 1.8042237 1.076986 2.7127795 0.68724287 2.440896 -1.7884285 -0.38503706 -4.323358 -0.24102965 0.56841433 1.756567 2.075558	3-mercaptohexanol is an alkanethiol that is hexane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a hexane.
10350826	-5.7715015 14.492942 5.875324 -1.0651269 1.2660382 -38.01827 -2.8621964 1.4962943 21.693136 5.980965 4.986723 -16.831951 -15.62263 25.307066 15.236745 -5.4589653 13.9563265 -13.07357 -52.085625 22.642786 -12.047791 -27.629398 -15.085527 -12.335124 -15.383367 4.4622684 0.6374185 16.904783 -0.0583097 -12.2613325 2.9759073 -2.5944886 10.463885 18.272642 29.10473 3.4132497 -7.115848 17.637756 5.450807 -1.9513514 -19.55853 7.3481445 -5.4583993 -5.3821907 -0.8612865 -1.7734818 6.923326 4.5934844 1.6520406 38.206165 16.268019 -6.546853 17.60343 4.6584773 23.519953 2.9547842 -11.858803 9.331874 -9.413098 -3.8321173 3.1817186 -13.737396 -2.8837824 9.993181 -9.798695 -3.3170087 6.3453097 9.68605 -2.2387142 -10.371129 4.1930337 6.3569694 -13.867188 8.946556 -1.3381844 -12.112116 -31.60219 29.07387 4.2490983 11.583989 -11.858355 -15.749439 -6.645611 3.6001377 8.080071 -2.3372548 12.99722 1.5803028 19.706635 -11.276063 -4.243928 -6.96879 -0.717804 2.823282 1.1043329 -7.203098 16.248816 6.8291774 -2.5496922 -4.9314327 11.512617 -8.215746 -27.053658 -1.0482887 18.705183 9.400146 1.9159046 -3.735274 6.204481 4.849354 -14.75651 9.571645 5.591406 -5.0116806 30.70838 -17.385063 -7.4969783 4.770271 20.45575 17.62651 20.568958 4.439969 -23.527903 -8.857151 14.95139 -39.138973 29.18079 16.517809 -24.99614 14.799253 1.1507051 7.197781 -23.543888 23.079582 44.70234 13.497808 9.014227 -7.920968 23.687195 30.554966 -16.88964 -2.2453244 3.1088016 9.607015 44.12154 -14.820478 -14.274207 24.638174 -24.868927 4.3342013 23.813852 3.5315964 -28.431423 7.0165663 -4.894396 14.5500555 32.755787 15.76368 29.641184 -14.673548 -30.476078 3.0653436 -14.435432 -3.9676514 18.945206 -7.520538 53.34424 15.981899 -16.56957 -3.9054403 13.205454 18.423037 17.613375 -7.814669 -2.1347754 1.5777435 22.338604 18.929707 -7.324352 1.6586524 -13.301679 3.149776 -23.324512 -3.381947 6.2087455 -8.658973 0.51635826 -10.342182 3.177894 -1.2340499 14.938775 6.743553 3.865855 11.317952 -3.787269 10.701864 3.3721948 -1.383792 1.0255291 0.6787213 3.8543308 -8.279967 10.77659 23.12127 7.2381825 -1.0480018 -7.375374 -1.932018 2.9190855 15.878305 1.1379745 1.4664538 -14.154879 -6.1105323 -5.219062 14.3382845 -3.5717273 6.634492 6.2028985 -13.85401 -2.0679362 -11.972214 -5.204332 11.531796 -9.670339 -18.178904 -8.2983465 -0.16416454 11.554562 -0.66302437 5.4651814 13.290885 7.9185443 0.4490141 -8.128531 0.99981546 18.243841 0.8083887 -19.573538 -11.719878 -6.0061707 -10.880632 -6.392653 -2.2962143 15.661044 3.4819205 6.3927803 -11.948529 -6.0428185 -2.4003458 5.296286 10.044346 -4.542855 8.20432 7.848137 15.102954 1.5288048 -28.605154 -9.805631 -0.8391574 -12.920697 -13.483519 0.52289647 5.0538483 -3.575384 -6.285979 9.850661 6.73045 13.264097 3.4242752 4.9596553 -1.877415 1.6371424 10.066893 33.537296 21.841616 3.839918 -5.8707547 14.328161 7.5218635 -5.538434 -13.331012 -4.347791 5.882532 21.210236 -18.48546 -6.580868 -8.839551 25.591892 6.833636 5.2966204 -7.2026544 35.49798 -4.0533524 10.431545 -24.624128 -2.9181216 -7.911912 13.835168 10.158806	Cassiaside C2 is an organic heterotricyclic compound that is 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one attached to a tetrasaccharide residue at position 9 via a glycosidic linkage. Isolated from Cassia obtusifolia, it exhibits anti-allergic activity. It has a role as a metabolite and a histamine antagonist. It is a member of isochromenes, a member of phenols, an aromatic ether, an organic heterotricyclic compound, a delta-lactone and a tetrasaccharide derivative.
1548968	-3.4830449 6.426242 -1.1548568 -2.6221678 3.8930242 -5.399413 -10.198561 0.872726 -7.1715775 3.9328034 7.53454 -4.368552 0.7056673 6.721648 0.666476 0.15614963 2.7630048 -1.7430801 -9.774532 6.1010695 -10.007285 -0.5668392 1.6416283 -8.706594 -3.1586585 -0.3158768 0.9072097 7.1865683 -0.19530492 -4.0697637 -2.5221012 -0.25009596 2.8459005 5.108221 -1.7356704 4.959054 7.8573804 2.703467 -2.7431526 0.13786493 -4.8010583 0.69032013 1.6933231 -3.4523463 -5.660406 -5.6204743 7.5578685 -4.2393456 -0.14242256 2.4826312 7.4977107 4.455377 4.5739775 -1.2533822 -2.4484782 -0.355177 0.41061395 -5.1388826 -5.2379103 -1.4638219 0.80891025 0.57110834 1.9566115 2.3329284 1.4221953 2.7256942 0.5456373 -1.6475899 1.2341675 2.6027882 -2.6745005 6.5038877 -0.7993523 3.5704746 -3.8766212 -0.8863336 -1.9580029 5.166486 6.7459946 3.8357267 4.8125005 -2.446736 0.93985975 -0.72935724 -0.021317616 -5.136857 3.3286545 -1.210135 11.444146 0.97630775 -5.0112214 -10.698779 1.9570404 2.4037 1.8109263 2.0082178 1.5375668 -0.8082412 -6.329893 3.1682348 0.29205665 -0.5931736 -1.8141143 -3.235302 -0.55591726 4.134498 -0.29965854 -0.9913969 1.6541674 4.7261667 -4.821629 -6.417849 -4.605281 -2.933344 2.383293 -4.969999 -0.2648605 2.760928 -0.95303786 3.3416398 3.150523 -3.3616986 -6.24777 -2.1669366 5.246794 -7.871442 6.8901296 8.02923 1.1590878 3.1165652 7.2135873 -2.3984973 -9.653523 5.365 4.6119184 4.090098 -4.17145 -6.127584 0.96092653 1.093546 -2.122313 2.0956051 3.3752422 6.757661 11.518759 -11.891395 -2.0438716 3.8791902 -7.3520255 3.9219012 6.7412667 -7.9689116 -8.048535 5.784598 -1.6552887 -1.6948342 3.898605 2.909081 1.8953863 -6.6685824 0.18406425 -1.8527942 -4.2437563 -3.2909276 2.0371592 -1.7081357 11.346257 2.5200605 -3.9399703 -4.0681243 -2.074761 -1.2489618 7.82423 -0.36137867 6.763579 -7.68089 8.144251 -0.39322084 -8.62537 -1.8395875 10.75944 1.1643589 -3.537106 -1.4059033 7.620961 2.269135 -8.106766 2.234783 0.71716297 2.7983644 10.517093 0.61419576 -1.7318711 -6.662095 -3.4361773 -2.5751755 3.5725882 -0.11586234 -2.0505702 2.4072118 1.936169 -6.4365025 2.690067 3.0659053 0.67086583 1.0881685 -2.2909377 -2.3546572 6.6817627 3.664741 -2.8704805 6.0828238 1.3009955 2.8766186 5.537525 3.8669674 -5.9936934 5.526396 -3.0478842 -3.611083 5.530062 -8.688185 -7.3490167 -5.826694 -8.863399 0.03785588 4.8308215 0.11249055 1.8863841 -0.16211286 2.8266177 13.070149 2.0104687 -3.5282955 -0.8327499 1.6431996 -2.9969068 2.8895447 1.7726978 -0.42073345 0.71414256 -1.4319911 -0.54147303 2.9601765 0.21174163 -1.6420233 4.4019227 0.5791727 -7.7083597 3.398884 1.5090256 9.193849 8.834632 -1.5981387 -8.920134 0.20877351 3.9346333 -6.575272 0.38892013 -4.113557 -2.195086 0.7329639 -5.149853 0.8505895 -5.0148096 -3.0033333 -0.7262358 0.61604315 2.5186055 3.206805 3.36676 -3.045651 2.8259504 5.7722178 15.292687 -5.457961 3.086719 3.836737 0.11872571 -1.435898 -9.549263 -6.761733 -9.384822 7.747451 5.81366 -0.81266856 1.6742815 -4.5409 2.7864587 0.9380781 4.734582 4.6444454 7.795786 -4.160087 2.9823058 -7.6783633 0.26917166 5.946232 1.6759043 5.179009	(S)-fluoxetine is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine.
10700053	4.533191 15.780057 6.1989083 -10.699041 -1.0692406 -17.056036 -9.128758 3.3307514 -7.751123 11.319351 17.03994 -11.616461 2.5758533 2.553506 2.9216945 -6.9143476 8.259277 7.927014 -27.881063 6.4663277 -5.2606626 -7.930145 -1.8658612 -17.980001 -11.611889 9.625802 2.524125 19.747324 -8.013879 -12.565042 1.7880439 -9.895829 -4.897964 11.230692 26.356142 10.804756 -4.9556465 21.49244 0.3480173 9.550078 -4.3930387 -13.157338 -4.0364633 -4.713518 -16.158155 3.1157494 -1.8794357 7.8858457 -4.455192 17.714117 16.769293 7.6114144 15.188852 8.704265 12.249315 -9.882376 -2.5355098 3.8073487 -1.5925419 -7.136227 0.18374702 -19.382961 -0.50636965 22.476484 4.104017 1.7954369 4.402837 -0.16481583 9.0470295 -14.185425 4.5929127 0.34636137 -11.315793 7.4759703 -2.707773 1.5415092 -11.92113 18.449348 5.214642 5.39712 -11.155539 -2.388992 0.7757969 16.356834 6.059403 -0.82216406 5.142549 3.8557904 22.447517 -16.058937 4.2649417 5.715742 12.739081 -2.8461373 -2.8794594 -4.025806 5.391543 2.3378773 6.4209666 6.512723 11.642752 3.3596702 -14.0965185 -1.8827065 -10.839225 10.358004 0.7024524 0.9267639 7.0604506 15.092674 -9.869926 5.61158 -15.397729 -7.5510683 5.231673 0.017823875 -12.931953 12.298138 15.129488 16.803259 25.821829 2.840254 -3.929752 -1.4579874 15.422259 -38.37788 21.39543 25.369612 -9.283216 20.1792 17.028236 -10.524543 -11.757698 12.18903 23.181248 -3.474655 8.006353 1.5459331 26.12498 11.622065 -11.238254 0.53700745 4.402612 8.258551 25.31916 -28.7467 -9.7492075 23.381807 -19.572355 0.59203684 5.0195947 0.040479675 -19.075129 5.4997363 -5.820443 7.0702515 11.410154 20.12569 33.450344 -7.3239036 -26.425812 8.148116 -7.9994373 -10.9101925 17.185263 0.63742864 18.680756 19.542515 -11.672877 11.463457 7.89678 17.416851 1.1360359 3.7219713 -3.1865983 2.389978 26.329792 11.010377 -16.010412 -13.330932 -3.16897 4.943405 -11.900215 1.3324627 12.468487 3.6081038 -3.596577 -3.8112748 8.70671 11.505025 5.408439 22.733112 1.2720367 0.3404237 3.5247796 8.813432 9.419944 9.754655 9.759876 5.4251585 -4.5922117 1.4735783 7.103827 7.861441 7.405734 -9.872651 0.03413654 -4.53257 2.7636566 2.2694278 -7.022035 1.2609143 7.649368 -17.73035 1.3671739 -0.3060231 -2.9206283 -8.776486 15.977259 -9.076652 -7.1454935 14.256536 -10.763981 11.668775 -30.399828 3.4727373 -16.077793 0.009715788 -7.1051245 10.605724 8.264192 4.6957297 -2.9025896 -10.118431 3.629487 2.05362 24.62559 -3.5860066 -17.962582 -9.423968 -5.0548987 -3.575362 3.8624983 -5.2976146 5.2728124 7.9368544 -0.7718139 -3.5563965 -7.0632067 18.214613 14.393341 2.3181863 -5.0331607 3.6976979 10.189793 -4.045861 14.797091 -14.119999 -15.97074 -6.6167464 3.738099 -11.3356695 -3.0216203 -7.5058312 8.1636095 -0.52641326 9.700477 -5.38935 17.203749 -6.3030357 -8.669485 -4.0298705 1.2187781 4.657347 6.063815 29.120792 -3.847126 -4.606835 16.660252 -4.4933305 -9.462832 5.334168 -5.3265743 0.89329016 17.831774 8.995369 0.4138244 -10.824157 16.218998 13.167332 11.880615 1.6988308 17.876421 -2.6694763 10.492191 -11.231379 5.267176 -0.78630733 5.9632473 6.97483	(2S)-1-O-(7Z,10Z,13Z)-hexadecatrienoyl-2-O-(7Z,10Z)-hexadecadienoyl-3-O-beta-D-galactopyranosyl-sn-glycerol is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having (7Z,10Z,13Z)-hexadecatrienoyl and (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.
135413538	-1.8926585 12.680258 -5.333922 -0.04359369 2.955309 -7.930603 -15.109148 2.1337218 -4.239393 6.9122596 12.531872 -9.113665 -4.562869 20.394318 -2.3955083 2.310967 12.135724 -3.0347505 -19.805779 13.9196005 -19.893389 -2.2699838 -2.285846 -11.485968 -10.062086 -0.9555966 0.6169225 13.016866 1.9384 -3.1854875 -2.883865 2.7141929 7.3043556 12.596691 2.954437 3.4081628 15.863988 4.3886237 -5.9500422 -4.935132 -8.583127 -0.18436372 1.7421842 -6.1641407 -10.133638 -6.40588 13.036243 -9.212864 2.8617933 0.77439034 11.301547 5.2204204 8.445357 -1.2540581 -2.5486631 3.6604655 -1.0329237 -9.474429 -9.556503 -5.2081614 3.3941967 -1.5444947 2.2471642 7.5612574 0.32096314 1.8339857 3.1722546 1.3533224 6.194821 2.601717 -4.143469 8.342624 -2.0482872 2.110112 -5.0952506 -4.5988355 -3.466193 12.788244 16.097101 3.912931 7.825861 -6.731624 1.3292993 0.6012561 2.4492948 -8.835459 6.4449162 1.7052749 21.437597 -4.881395 -11.895796 -17.71866 2.8042305 -0.7059488 -3.8436966 4.839971 5.5327682 -3.0224042 -6.7336707 6.4418535 5.517766 -4.274251 -4.5967064 -3.6514585 0.93863916 6.9544444 0.84476763 3.1526456 0.64967334 11.132549 -9.785404 -4.7380314 -1.7158527 -4.738068 6.5691237 -9.570018 -6.202111 2.3153577 3.5185537 6.663559 9.230071 -6.635815 -16.397083 -3.5510128 5.822774 -13.875973 18.295176 14.820939 0.29931805 9.2013445 9.65596 -5.40164 -22.347809 11.586625 17.324541 8.592895 2.812471 -6.8862405 5.7269993 7.39231 -2.3996363 3.9203866 7.916387 13.552858 19.130514 -17.711512 -8.455259 14.74291 -13.858438 5.506462 9.349535 -9.546681 -12.986449 6.901917 -5.547888 -1.2955096 11.763361 10.628189 4.4768786 -9.614725 -0.94076085 -2.3702443 -11.941909 -3.173581 -1.9939332 -9.353388 23.775343 1.5962431 -6.623896 -5.9196177 -3.6430829 -0.77947503 17.705463 -3.3223894 11.828344 -11.925936 13.959506 1.7604553 -5.748082 5.505511 12.76716 2.2688642 -5.6783714 -4.459275 15.565963 -0.14432395 -10.159434 3.488988 4.8352 4.0726943 22.373964 3.7923155 0.9063582 -11.411353 -4.15702 -1.286485 5.272816 -3.4582999 -4.9862895 6.779311 6.1767154 -4.8620167 5.409534 5.4075165 2.6284556 6.9079857 -4.98306 -6.3119383 9.664435 8.278169 -1.2453489 7.163734 1.2981293 7.225847 11.00597 7.2722535 -4.7102785 8.038548 -9.600439 -3.2225697 8.621832 -17.197536 -11.986612 -10.096706 -12.733499 -5.6094375 2.3062696 -3.524837 3.2232058 -2.8097644 6.360296 20.409676 4.9605927 -2.623835 -2.2163923 4.4279876 -2.0540893 8.160881 1.4344767 -2.6279523 3.0584831 -8.236518 -8.010785 8.692173 1.8815136 -2.1048 9.334848 5.062473 -13.107956 -0.118589684 7.782613 15.304186 16.04044 0.5079266 -13.417614 4.00879 5.5614495 -14.962021 0.6219095 -6.768385 -5.5386643 1.4568499 -7.834923 3.6336646 -10.463735 -6.9447403 0.28201702 -2.437188 3.3680444 3.2638435 5.3813505 -2.1837378 4.7945957 6.371084 27.538588 -6.264443 2.9113975 1.0666549 -4.471481 -3.2952404 -15.047295 -6.8137226 -15.976864 10.414699 8.9014015 -5.756434 -3.965064 -10.821861 3.0110652 2.9589186 5.1984634 1.7602332 17.381218 -9.368539 5.9698677 -15.756701 -1.9218316 9.730123 3.7772655 7.1596923	Fosaprepitant is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).
4186339	0.37740076 2.1232285 1.4149436 -1.7819178 -2.2717817 -3.5229783 0.39446807 1.102415 -0.66743004 1.9963716 1.2797564 -1.4790465 -0.1956838 -1.8218174 -0.740114 -1.4817219 0.24034125 0.10320824 -2.1916795 1.1574223 -1.5083524 -3.2860637 -1.6284837 -2.3393612 -1.3540612 0.7228527 1.7780074 2.0345612 -1.1792148 -2.2836695 -1.6585026 -2.290101 0.44831398 1.3324511 1.4211985 2.030505 -0.5047497 2.0600762 0.4749837 3.944467 -1.6990752 0.39680248 0.7723364 -0.12418097 -1.3412594 1.3540751 0.18170068 0.7758715 -1.4614325 0.84954643 2.9229393 0.35201228 0.98094803 1.4763305 1.9077241 0.37926906 0.4822943 -0.3534347 -0.28420907 -0.40324184 0.67269146 -1.1218352 0.18592623 0.3310886 -1.5958557 1.3455719 1.4626546 0.11214259 0.78721654 0.07726112 1.5651853 2.0970197 -2.143814 -0.56056654 -1.231216 -1.3820926 -1.8176157 -0.2383079 -0.5487136 0.30283618 -1.8273804 -3.0109727 -0.7201034 0.2705859 1.6864669 -1.089812 0.12879333 1.6456019 0.37036508 0.4311936 0.030320846 0.5959717 0.15596543 1.7631302 -0.75271463 0.7369197 1.4464959 -0.7982151 -1.619995 -0.7716844 1.6224632 -0.51402205 -1.9519696 -1.8742194 -1.3047925 -0.9986042 -1.3707823 -0.2873467 0.49903965 1.9669667 -0.04621443 -0.7445264 -1.2037048 0.060992375 2.0575 -0.24060282 0.82066214 0.71638846 0.7798904 1.1809086 0.7603227 -0.75097895 -1.6757451 -0.77841544 -0.40901136 -1.0561087 2.2193558 2.5437288 -0.030271977 0.9693806 1.4065546 0.51077604 -2.8989272 1.6506447 2.1605027 1.2390552 0.78488934 -0.015088931 4.619284 0.64826393 -0.27948314 -0.24939935 -0.53450906 2.3929808 3.456561 -3.633678 -0.7084211 2.08435 0.22694834 0.8885824 0.34558988 0.38526702 -2.2257574 -1.005348 0.8561741 1.070286 3.6908755 1.2960057 2.0243752 -0.14590007 -3.5491762 0.9659538 -0.5883341 -1.9527886 0.13812424 -2.789806 3.5299854 1.2313133 -2.6172302 0.73608696 0.066483125 1.4740865 1.5299333 -0.29665613 0.09927732 -0.41680816 2.6349232 3.1972647 -0.007734867 -2.2249088 1.2718074 -0.7944378 -2.3270879 0.8728562 0.075831294 -0.6625212 -1.6307387 0.88944995 0.540874 0.5155916 2.166948 2.6190681 1.3059993 -0.11436126 -2.0939255 1.1388919 2.3156333 0.8329584 -0.019598013 -0.5237818 -2.7960875 -0.7096846 0.82146865 2.6449912 -0.3114165 -0.7914789 1.7191458 0.6537411 1.8512188 2.2808342 0.66169757 0.22573626 0.17915815 -0.6756962 2.147726 -0.7116294 -2.316433 -0.9010181 2.1500988 0.39336404 0.38679677 1.8973362 -2.012449 1.668278 -2.7987916 0.14630058 0.059431776 1.4025362 -1.4528133 0.3791755 0.32008442 1.1560601 -1.7758697 -0.6727804 0.45931897 -0.38039184 1.4609381 -1.20332 -1.2724277 -0.72564095 1.2313608 0.08753889 -1.1068903 -0.4090444 1.2447546 -2.092505 -0.45110586 1.0947115 -1.1508641 0.19012915 2.5928483 1.1148642 -0.8259423 0.7383569 -0.23573487 -0.10416415 1.2691482 -1.4622599 0.37742594 -0.98517805 -0.15938601 -3.090495 0.2423126 -0.97909784 -0.4442642 0.45215863 0.758358 0.46280605 1.249295 -2.097656 -0.890744 1.5722841 1.4611176 2.09865 1.9401482 0.6405591 0.013648313 -1.5341841 -1.2783091 0.05476348 -1.2287896 0.8556895 -0.2874115 -1.3419763 1.1229054 -0.974624 0.15699491 0.3876128 0.9343897 0.39282495 3.5628607 -0.24746957 1.7175913 -0.83010435 0.02858641 -2.1125507 0.13643418 -0.15812321 2.9838316 1.4940823	3-hydroxypyruvate is a hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid. It has a role as a human metabolite. It derives from a pyruvate. It is a conjugate base of a 3-hydroxypyruvic acid.
7526	2.5464683 2.1836271 -2.0188472 -0.99230164 -2.1792893 1.8902336 -2.5239706 1.1032752 -3.4496057 2.126996 2.2891686 -2.5613213 -0.73379105 1.9634559 -1.0667902 0.54407966 3.1910727 0.17779079 -0.551322 1.4821113 -1.7784407 2.2763028 -4.085054 -1.1079476 -1.3119316 -0.08412386 0.1734907 3.6458833 -1.0179205 -1.100808 0.22072437 0.80299735 -0.5074933 2.135798 2.0377405 -1.5995058 0.43488988 -0.040202424 0.39575526 -0.66301453 -2.6833382 -0.3677409 2.2588506 1.1713238 -0.54046166 0.84043694 1.6879746 -2.9484751 -2.5919893 -0.71436065 1.8825315 0.087668866 -0.93481374 -0.84355915 -0.4489473 2.0548637 -1.1362878 1.2145758 -1.8046604 -0.14314274 3.3824387 -1.56789 -1.1374705 2.073246 -0.3378415 1.5102602 -0.51859283 0.9413757 0.73513037 -0.18907398 -0.36803678 0.2614873 -0.1674345 -1.0899551 0.62177765 -1.0190817 0.893965 3.8258488 2.3352153 2.3540094 -3.2288218 -2.6960654 -0.78124666 3.627063 1.8727217 -3.1613483 0.3563351 -0.98216766 5.288227 -2.294334 0.0712315 -1.0861859 -2.0536366 1.2969333 -2.740628 3.5390618 -1.9081386 -1.8826036 -1.5107758 1.1598762 0.031119876 -2.7215116 -2.6669297 -0.38446248 1.4881128 0.65915185 -1.3813685 -1.161292 -1.7055042 2.167442 -1.2135235 0.7140681 0.7059308 1.0468316 2.9919665 -1.5742643 -0.77853173 -0.59242153 1.9459451 2.0390823 -1.3016143 -0.10830723 -1.7148834 -0.19564581 1.4329913 -1.6886332 2.614223 1.8665398 1.4445132 2.2021868 0.919693 0.22902595 -4.9157586 3.6724076 1.917234 -0.7114054 2.0279906 -0.6340486 0.8768817 1.0743546 0.27471548 0.13422543 1.5261496 2.0424087 1.2009451 0.5410811 -3.1891375 4.29271 0.045611244 0.76761115 -0.7855315 0.0071847886 0.20865367 -0.5475209 -0.4627203 -0.77581185 0.3899531 0.56443965 1.3316739 -0.6276644 -1.253544 -0.9067038 -4.572099 -0.76832235 -1.9630656 -3.456003 3.737799 2.1036317 -0.67145437 -1.395152 -2.0986948 -0.7923256 1.4704555 -0.738581 -0.1275332 0.69788784 -1.070887 1.1057042 -2.1894321 0.14841107 1.502173 0.4608705 -1.3935837 1.31706 1.4128202 0.27564773 0.7386247 0.49271554 -1.2391618 1.393593 3.0355258 1.0775084 3.2517292 -1.082076 -2.6908092 1.0533589 0.45660853 -0.7186885 0.5962424 1.1245742 2.3948944 -0.8669398 0.8337388 1.6993924 1.9503834 2.1138225 1.4389132 -0.45112118 -0.4947091 3.3037946 0.7286707 -0.62111527 0.26367062 0.8908977 2.984385 -0.6058916 0.6791809 -3.2032394 -1.6505814 1.9152268 2.7237697 -2.6563036 -0.43168414 -3.1279829 -1.2214081 -1.1377031 -0.72173434 -2.165604 -1.0571228 1.0278465 -2.3179011 -1.5919268 1.181393 1.1545451 0.7910198 2.1490664 -1.3782183 0.47672057 0.43863183 -1.6046238 -0.94490063 -3.5454292 -3.3189545 0.25483254 -3.3560636 -0.5216509 1.9474884 0.86961955 -2.2724257 0.36444712 2.9917357 1.3007239 3.5025063 0.69249386 -1.2449921 2.1428576 1.1315701 -2.154575 -0.24269088 -2.8952365 -1.8939637 1.0187606 -1.797943 1.1096598 -2.128792 -1.4778659 -1.403261 -0.98314226 2.805558 2.557616 -0.7705373 0.3087721 -0.5243621 2.0671754 2.7717 -3.2382884 -2.1359289 -1.3901986 -2.4530196 -2.1116962 -3.3725278 -2.0639944 -2.6355307 0.1945672 1.4485185 -2.5299006 -0.32880253 -1.2289658 0.34794918 1.0329909 0.3705529 -1.4291981 1.8153067 -0.14310805 0.4373195 -1.6737093 0.5190752 -0.21404591 -1.1502043 1.3050383	N-nitrosopiperidine is a nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. It has a role as a carcinogenic agent, an apoptosis inducer, a mutagen and an environmental contaminant. It is a nitrosamine and a piperidine.
53355454	-5.9679017 2.758539 -2.9134493 -1.8575372 -5.197105 -11.434349 -7.402953 -5.0348663 4.3210087 1.6618831 12.389181 -11.350515 -2.2748296 20.593063 9.281821 3.1129072 8.102402 -1.7445552 -20.598186 11.044119 -1.217911 -11.374436 -2.4447894 -5.056215 -6.636646 -2.3669224 -3.4472356 18.890587 0.7252606 -4.1202307 8.479571 -5.7664123 3.2063923 9.092378 9.1519575 3.097856 -2.6485462 6.427168 0.5012965 -5.566805 -2.0110393 9.855923 -2.5542371 -11.278429 6.449037 -14.976515 7.8993726 -8.2896185 6.4665084 11.105256 10.237567 -8.391401 8.3497715 4.780854 6.531669 4.542819 -7.937216 0.62151223 -7.077184 -3.5214934 -3.655224 -5.2392282 -6.180258 14.458719 -2.8408902 -4.561351 7.161736 4.004302 3.4188995 2.9443786 -0.019558474 0.72501564 -7.37955 1.4142383 -1.8941016 -4.628787 -18.602345 19.295202 10.252735 12.889531 -7.392192 -2.9837384 -0.7234234 3.7422352 4.087327 -6.051793 -2.6929553 -9.639992 20.421228 -4.4441323 -7.4377446 -2.8151457 0.6429571 1.485269 -1.1975414 5.0116243 6.0750384 4.48585 1.6093633 -4.294413 5.6405807 -15.10138 -10.609486 -4.214673 3.93148 6.139965 -2.2054024 -14.32485 1.9599617 5.905245 -4.786485 -2.6100552 -7.6514063 -1.5300612 11.608982 -5.876546 0.39838302 3.0398088 6.40586 5.2351336 6.2459435 3.0245357 -0.68494385 0.31250864 10.896692 -18.532127 16.631763 7.570645 -10.409791 6.909241 4.743204 3.0169885 -17.258799 8.420258 16.860874 8.7825165 0.49635273 0.44290614 9.752314 13.435887 -7.1373634 -1.7960278 -8.614022 2.8476028 11.168891 -14.159953 -3.0192382 2.1419654 -11.144147 1.2763864 3.6149108 -1.0032904 -20.457855 7.2535563 -0.63992655 3.398661 10.951787 1.6052636 7.7946568 -11.663847 -14.327352 2.8471396 -1.5614158 -5.1991835 8.500156 -4.5264606 16.43393 14.958913 -11.0344 -3.8234243 5.815974 10.671644 4.7141247 3.257963 -2.2166781 -5.3373175 5.7328196 11.773063 -6.345124 -1.101427 1.3176334 1.6079879 -11.504496 -5.051235 3.9389884 -6.0760655 -10.447229 6.1673555 3.02941 4.4453373 3.060769 1.200793 3.8143432 0.22559237 -0.29479057 -4.0576944 6.603237 -5.145394 1.796417 3.0600066 3.4485102 -3.5021243 4.6876607 9.855112 1.1616298 -0.3894215 -1.2414871 0.5619106 4.654642 5.2687373 -1.9906067 0.25290203 -1.2898682 -7.0490313 2.0850778 7.0367994 0.9348531 4.9756274 0.21168408 0.5506762 6.1453776 -8.402693 -7.536135 1.1182473 -9.198107 -5.504373 4.0248594 0.49665815 2.8010938 -1.0826656 9.655638 12.723972 1.3067 -5.7193475 1.0216718 3.5766454 -1.5400317 0.19257697 -6.630159 -5.2538853 -2.5326266 -3.399434 -4.9892015 -1.2790779 2.9344015 -2.4638174 4.9556375 -0.30716673 -4.8967323 -5.711649 0.4579163 7.0912924 5.709738 2.5931537 -2.9991932 0.2766488 1.7324191 -8.406533 1.4348545 -2.2199852 -4.7739077 -7.0871296 -6.210197 1.8877988 -7.3334336 2.2997723 -4.163684 2.3987324 2.8336353 4.2039647 3.1763508 -10.804868 3.0462358 11.965145 13.514992 -5.261607 4.9759197 4.311378 3.5115294 -2.0823376 -20.2745 -5.744929 -11.705556 13.678502 9.382672 -8.0479765 4.2603583 -3.0461938 9.327655 0.55855286 4.024445 -0.6068723 14.946724 -6.355234 1.3342882 -12.87403 -3.2897675 -4.672593 1.8421853 11.545421	Ananolignan H is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an isobutyric acid.
91666367	8.829527 15.446304 6.6069083 -18.450375 5.742063 -13.202597 -8.347577 15.613746 -13.834632 11.146138 19.137356 -18.783297 5.9896955 -8.676991 -3.19097 -12.449072 -0.18164134 15.697984 -25.176998 0.036674388 -14.03889 -9.626644 0.18818936 -32.484886 -9.10812 18.832415 2.424705 23.472998 -16.895359 -16.369684 1.277757 -13.836293 -4.7428546 15.4553385 20.886305 15.516901 -10.1665945 36.332333 -4.9442816 18.294418 -6.7935143 -22.150461 -2.9277947 -9.128383 -26.974806 0.78471905 -4.2932825 7.9015813 -3.8653157 14.720032 21.969654 10.1853695 16.449915 14.799465 13.777547 -19.801249 3.567764 -4.1180935 -0.85290736 -9.504687 -3.5198178 -26.740812 3.4639738 32.002853 14.480501 2.2472672 0.9606316 -4.9298406 12.660582 -6.445479 0.49238467 -3.0280497 -14.544199 15.090114 -5.752349 2.8000038 -6.4469995 16.037552 5.1117563 5.184425 -17.232222 -5.5063148 0.35633105 17.999878 5.3923554 -0.55965996 8.704703 9.632675 32.064083 -17.433294 6.2871056 16.420444 16.430079 -2.4734716 -1.2810831 -2.9703956 8.094432 -2.67484 15.314236 18.065166 14.979001 12.938911 -13.320313 -1.8112279 -24.617752 11.997016 5.129003 -0.31650507 9.570454 26.474829 -13.831934 11.20622 -23.52922 -3.989071 4.3444567 1.8041077 -7.5685925 9.742708 15.635923 23.261621 32.325783 6.988468 -16.154776 -1.6672755 13.4852085 -41.9345 22.512377 30.057386 3.2469733 22.075218 30.536554 -18.287657 -11.965181 13.626898 20.584455 -6.6441784 11.972814 7.5305667 35.815952 3.0956583 -15.098535 1.6244862 0.13556105 13.139489 29.36834 -40.68624 -10.849584 30.989992 -23.083298 3.6562498 8.6174 0.8205755 -18.9414 6.1487694 -13.440593 9.612464 15.750312 29.126432 40.039177 -4.9399743 -29.016869 6.4495015 -16.541414 -18.912851 22.260935 0.19999509 15.979649 25.28529 -16.83122 18.874893 11.977007 23.406467 -3.3431103 3.2448993 -6.4649034 -2.745644 37.127068 13.641233 -28.641754 -31.70497 3.9036949 4.659153 -12.547208 3.6976643 18.831827 12.06892 -5.0701213 1.7769144 12.968283 21.674267 5.988772 35.18887 -5.196239 -1.9141239 -2.0781887 3.516021 6.253353 17.20211 11.3330145 4.63009 -19.59813 -3.4103503 10.12078 11.333821 5.326055 -17.30671 2.6373587 0.5400321 1.8747041 4.6621113 -12.626749 -2.5518222 14.091583 -24.179096 1.0535474 -2.267499 -15.949738 -5.980178 25.199224 -7.587236 -9.527065 18.034431 -16.156235 12.772912 -46.882133 6.172018 -14.226162 0.96981376 -16.17792 16.764214 2.6848562 7.1467648 -14.716497 -15.529064 3.9393775 2.9298596 32.16178 -1.3343667 -12.580623 0.22552393 -0.5001096 -5.525541 9.088431 -8.515476 8.842115 7.9177823 6.0515156 -5.7728605 -9.208412 21.985506 17.651018 -2.1395802 -1.9423773 2.4294255 4.156921 -7.504764 17.547184 -19.951273 -17.617493 -12.422675 7.045976 -15.617047 -2.24411 -12.695003 17.327864 -1.1618493 2.7639403 -14.322764 20.768612 -10.241656 -13.862989 -7.849397 7.250842 4.9611926 4.402911 30.528316 -10.402484 -13.707893 19.27624 -9.535633 -11.925885 -1.5253679 -10.782444 -5.290125 23.548824 11.652566 5.884671 -7.06361 16.660654 12.909633 23.260143 6.2102146 15.948341 -1.4470074 12.443746 -17.383759 11.793504 0.9823718 10.161257 14.266452	N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
25203523	5.6788435 18.79076 1.9262 -2.1329129 5.5782585 -25.941471 -6.0503607 11.531547 13.539888 9.428929 8.097326 -15.565627 -7.3638606 14.747074 5.814093 -5.8865304 5.909337 -4.3728657 -31.044281 13.09061 -13.348246 -14.795276 -20.815376 -6.086039 -14.030982 3.0685985 -2.8540971 12.097326 -1.0511966 -12.954447 2.2595096 1.5618004 4.511675 8.929206 21.263847 -0.8254537 0.32235134 12.414926 3.57395 -2.9899383 -15.835849 5.7137713 -1.2852703 -3.9860852 -10.592995 0.3545565 4.500526 1.1945618 -2.627213 9.865868 16.026758 -6.161712 9.7157 5.7035947 15.320554 -3.8409379 -4.1560597 -1.8069062 -10.498474 -7.248083 5.114104 -8.345433 3.8125548 6.706515 -7.3621674 1.5600095 4.457442 4.608238 1.6499418 -1.0897297 1.8424088 4.497803 -14.221203 3.652248 -0.15667406 -1.4133036 -16.219427 12.936525 3.3851008 7.2257175 -6.177864 -10.834493 -2.2386923 6.5280075 0.7763746 -1.7785616 14.895584 4.407409 11.42271 -10.151524 -3.3449883 -3.257184 2.2182972 -0.49222898 -7.528679 -1.4603724 10.836608 -1.8635119 1.0663807 -2.890132 8.271725 1.4398005 -17.022217 1.1325214 7.6369395 -1.3805354 5.7918434 -3.1561215 2.5469787 13.239237 -10.372443 1.2529002 -0.9771284 -3.1409278 21.939203 -5.331403 -0.7422636 0.19920881 17.815363 10.309059 15.177455 -2.3178914 -24.100138 -0.29066676 10.652975 -20.748219 26.783895 12.348682 -5.4335027 15.301963 6.0391765 5.024224 -17.130016 17.494736 29.035583 4.8095474 11.19736 -0.699235 19.750914 17.658146 0.6015281 -4.0772567 4.9625144 9.3255825 23.74163 -9.395488 -6.4267178 25.377003 -19.527058 2.719882 15.307332 2.6103346 -22.103014 -1.1688676 -2.2735424 5.5265727 21.108603 15.710825 17.98202 -8.121586 -13.156616 -0.37824437 -19.134836 -5.454923 5.0004683 -13.699826 33.465557 8.0350895 -11.400162 -3.5412822 6.187084 5.281591 14.749976 -7.7276363 0.7046637 -2.6742983 11.954254 5.986397 6.6218786 3.6481564 -5.8734326 1.7467768 -6.657621 -7.3542075 9.227361 -5.338422 1.181893 -7.1294875 0.4183181 -5.4787025 16.259249 5.8936057 2.0588114 1.2096202 -7.621161 6.4038577 0.2658303 -5.795944 -2.6693864 0.11020589 -1.9070218 -8.671586 8.508038 16.393284 8.071692 5.1939306 1.9586483 -5.9395275 8.965037 13.894839 3.4191985 2.0542228 -5.026224 5.92653 -3.7790446 11.71456 2.2368133 5.733216 7.15062 -4.7692266 -1.2359881 -16.764965 -6.4222894 5.1506734 -8.170403 -12.811881 -6.852838 -7.4494576 4.628793 -4.0025578 -1.007543 7.1397724 1.8833724 -0.28825474 -2.2602258 2.4799886 15.6914 -2.4550612 -4.507948 -6.8327446 0.23699555 -8.55685 -7.4919577 -1.4770181 8.445954 -1.7633767 3.2036788 -4.9093175 -0.84713715 -5.514596 8.527863 7.4243355 2.9580886 3.0549116 3.9672904 15.684697 -0.8796639 -20.928764 -6.7445436 -3.0833304 -7.193091 -5.360311 -0.083413005 1.2625191 1.6739752 -5.9055367 3.193198 5.4024906 4.4415545 0.39546782 -0.1169175 6.5283275 8.669552 -2.055284 20.937157 7.444785 4.081066 -11.378576 0.22329107 5.01114 4.52612 -10.631427 -3.9867787 -1.6031038 7.6040626 -15.031807 -3.9667103 -10.135571 6.79222 -4.307303 6.9431434 -3.1380908 15.859032 -5.415968 5.316511 -14.219333 -4.155623 1.7778208 2.9366436 8.351433	(S)-NADHX(2-) is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (S)-NADHX(1-).
53262349	-4.708387 11.354996 6.176167 -0.8245304 0.87043035 -32.012135 3.7928338 -1.4802136 19.577864 6.9001517 -1.3312409 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123527 -39.000557 18.05481 -9.464872 -24.436453 -17.609806 -7.4707184 -14.601883 3.9294624 3.4225576 9.74674 2.990693 -9.430674 4.045652 -2.7348292 4.6717143 14.091813 27.956394 -0.4225691 -8.486998 16.112328 3.3416216 0.0139727965 -18.08285 6.112399 -3.4550498 1.5335608 -4.580552 -0.1509111 -1.7289875 11.220744 -1.264285 34.010498 11.167074 -5.087383 16.34863 1.3821871 24.733124 0.8632414 -6.832928 15.921592 -6.1505604 -3.0427265 6.867565 -11.744255 1.4459045 8.925613 -9.784118 -0.39650142 6.8724804 7.3489647 -1.6856372 -12.790481 1.0185542 7.3022547 -16.481682 7.2656145 0.45065188 -11.053586 -27.284224 18.183653 -1.2347672 3.9977782 -15.13759 -11.290183 -8.522959 4.7795477 8.713711 -3.5005953 14.606106 3.5924225 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.01968 4.9846044 -2.8357651 -7.867948 13.357892 5.329529 0.86708903 -6.2605 15.562379 -1.9691713 -21.83577 -0.5412486 15.731395 7.135999 -1.8563238 2.6284316 2.449343 7.3481236 -12.119487 10.3696165 6.98205 -3.5317538 23.40972 -15.788526 -6.5948815 8.4206 16.574911 12.693064 15.001798 5.5591583 -18.185513 -6.032943 10.139354 -31.392967 25.979792 12.480594 -20.684532 12.740432 -0.48112857 6.547733 -19.816341 26.40786 34.2071 7.4330125 8.427318 -5.803028 24.303488 22.215014 -13.580761 -0.21418768 6.107422 6.467795 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299987 6.757313 -15.362857 6.4622083 -0.31575975 8.925041 29.645657 15.443491 31.17447 -7.5476174 -29.030567 2.2756941 -13.507437 -0.6524347 9.179696 -3.911934 44.96772 12.334064 -17.440271 -0.623912 13.076534 18.565289 12.60147 -3.3289351 -5.3216224 1.2081426 19.620934 19.811415 -4.778358 -2.728772 -17.84041 3.5631475 -15.954646 0.06965774 1.2688065 -6.7143984 4.92285 -12.987371 5.554068 -1.7276461 10.400495 8.679071 4.0315123 11.050082 1.7700702 11.51711 2.7757387 1.524026 3.4781091 3.6776226 2.1585855 -2.0777287 8.9308 21.715569 8.562852 -1.2632531 -4.2128296 1.3105713 -0.48644286 12.885811 3.4627967 -4.1271887 -12.538791 -6.450064 -8.737847 13.310067 -2.8428674 0.87081695 7.2311087 -10.158461 -3.8243816 -2.3076816 -0.44485438 15.319197 -6.41711 -15.923665 -15.511036 4.6627293 7.8391337 7.2432 0.46565855 4.101279 4.784076 3.0323296 -4.4698434 1.8601677 17.364565 -1.404367 -22.23297 -10.058803 -5.9475374 -2.4271264 -1.6334634 -3.379915 13.745668 4.4042797 2.844082 -11.310848 -4.0451307 -4.274003 5.6897655 5.325868 -10.954536 9.934386 11.022849 13.71821 0.13429014 -23.461033 -10.398255 6.931236 -12.365915 -9.63567 3.8663135 -1.7336296 3.025777 -6.207918 11.444432 8.50535 16.061779 -2.8048031 1.8186641 0.27704683 1.5818882 1.3334578 24.348572 22.361046 -2.496172 -10.758009 11.457048 10.488951 0.55531216 -5.080989 3.7071147 0.83222294 15.597942 -14.300953 -9.917891 -7.052225 19.819029 5.911314 6.9685526 -9.619915 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.8982186	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc-(1->3)-D-Galp is a linear amino tetrasaccharide comprising D-galactose at the reducing end having an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group attached at the 3-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
72715774	-0.16166149 4.866348 1.5191454 0.5687954 -0.37744704 -12.530441 -1.0567052 -1.367182 7.6597366 3.549039 -0.18108332 -3.243251 -7.151633 7.920745 3.627763 0.30091128 4.694483 -5.102492 -18.45524 8.990885 -4.529372 -10.856402 -7.060274 -2.5409186 -7.5211377 1.8967121 -0.56314063 6.290116 1.0462946 -3.4326077 2.3256047 -0.8493876 1.9485373 7.206051 13.442206 -0.9942446 -5.139644 6.9316955 -0.80929124 -1.5334753 -8.552259 3.9855099 -0.22880435 0.75932455 -0.82239413 -1.6600447 -0.3868972 2.7886305 0.30071545 13.5707655 3.8434706 -4.428517 6.5072627 -0.37852293 9.082553 1.606895 -3.0822263 6.5181184 -3.9997506 -1.7032855 1.8994023 -4.3664927 0.011612564 6.89113 -3.630161 -2.8082247 2.498881 4.628056 0.030540437 -5.9092226 -0.616025 4.307141 -8.102005 3.3670616 1.4519341 -5.1372213 -11.673894 9.464222 -0.0687801 3.6559544 -7.8245516 -4.6918807 -2.6984828 2.710631 4.0931087 -3.0921488 5.4083347 -0.27031922 6.6192617 -3.2630227 -1.228648 0.18347758 0.031235427 1.5011387 -1.9658917 -2.3470066 4.787059 1.4370531 1.609264 -3.8384163 7.1276927 -1.5032862 -8.472424 -0.41192093 8.109003 4.3024945 -0.84900534 -1.7345612 -0.46113044 4.406564 -5.390224 2.789455 3.0481935 -1.1913468 11.650947 -7.1283536 -1.9530953 3.218506 7.561449 3.9071286 5.947163 1.8922539 -8.6713505 -2.1220667 4.565635 -14.826866 11.759181 3.8056688 -10.023632 5.245589 0.52886194 2.006827 -9.964158 12.007759 15.020341 3.13752 4.8993917 -0.5266832 8.451159 10.468827 -5.7943935 -0.39740697 0.81872344 1.9861202 13.917935 -3.364761 -6.568175 12.647154 -9.27642 2.4206696 5.9926853 3.767398 -6.027026 1.9778445 -1.4543215 4.866555 13.049425 6.93709 12.51439 -4.275547 -12.98484 -0.012640165 -6.2280216 0.32320425 2.717292 -2.0794573 19.294107 6.7314987 -8.055165 -0.922851 6.1558757 8.1112385 4.6284304 -1.374555 -2.2287967 0.12995735 8.533552 8.363099 -1.4861308 -1.0601015 -6.9996305 1.9941208 -6.876198 -0.6404707 2.0122979 -3.0135972 1.7594671 -6.4531107 3.0638833 -0.5856841 3.8121276 4.064546 1.948487 3.4103217 0.9674161 5.6135874 0.96601886 -0.30656278 1.9477534 2.5949612 1.2308985 -0.7204817 5.019645 9.5854225 5.1498647 -0.06846113 -2.2269788 0.49246657 -0.70456284 5.7581677 1.6057446 -1.6207862 -6.521885 -3.3333328 -3.7300498 6.404729 0.5226472 0.44776097 1.4877529 -4.4162164 -1.4584932 -2.81514 0.6686345 6.781203 -3.265636 -7.2891088 -7.980842 0.7222052 3.5421097 2.1688647 1.1338189 2.057823 2.7629046 1.4225314 -1.8918753 1.6267643 8.184538 -0.55426085 -8.737549 -5.217142 -3.4199624 -1.3764415 -0.85341084 0.50524133 4.8670783 1.6679937 1.2861054 -3.9636564 -0.936698 -3.2463427 2.5585585 1.7496275 -4.433931 4.3088984 4.951959 6.553755 0.48193872 -10.629826 -3.6349459 3.126751 -6.981682 -2.945329 -0.05805647 -0.79042584 1.9094677 -3.7279396 4.902909 2.9423032 6.6768665 -0.06327065 0.7162497 -0.349385 0.74480015 -1.6410414 10.599514 7.489636 0.08334148 -5.0554104 3.7511716 4.1833153 0.38336363 -3.7648609 1.303668 1.6363904 5.0435753 -7.9892983 -4.593233 -2.93737 8.137686 1.4215143 1.7900121 -5.8263464 13.093348 -1.7839829 2.013778 -10.832551 -1.5508754 -2.3449967 3.5834963 3.854152	Beta-D-Tyvp-(1->3)-beta-D-GalpN-OMe is an amino disaccharide consisting of beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
590252	-1.1237051 3.097748 -1.902904 -3.7491243 -3.5371351 -4.0740867 -2.732849 0.27632606 -4.209392 0.02324213 4.2268476 -6.162758 0.96125174 3.0579515 0.47771615 -0.91124207 -0.6278326 -1.2722206 -5.9804354 2.8098488 -6.2927256 -1.8649756 -0.24260971 -4.601636 -2.1212916 -0.95854646 -0.9917033 6.591828 -0.84962463 -3.9953814 0.48321652 -3.5544696 0.1519714 4.278907 3.1725235 3.850204 1.1956623 0.5482824 -1.3452836 2.376239 -1.2981591 0.1325559 -0.0072715133 -4.285344 -2.7748847 -2.4634523 5.2961082 -1.9832456 -0.79014397 3.122042 5.761918 0.8513703 1.311745 1.6928957 0.17105678 0.588433 0.48900783 -2.9569182 -2.0312142 -1.0297627 -1.9739051 -2.830143 1.8804858 4.768294 -2.355354 2.4979136 2.750017 1.9797673 -0.746421 0.8127742 -1.3862393 5.865642 -3.7766955 -1.4458584 -2.5585732 -1.2802283 -3.3331969 3.3284378 3.8390527 6.886077 0.1781431 0.07702683 -0.17903338 2.2639213 0.66165817 -4.2585754 1.1239537 -0.7517317 7.1811237 -0.5178967 -2.2048209 -4.5636845 -1.1266007 1.8027492 -0.8105377 4.7044888 -0.0056623667 1.846533 -5.322438 0.38798594 0.43908328 -2.5697503 -2.5290973 -1.4876779 1.3961636 -0.5307841 -2.39377 -1.1254518 -1.8864129 2.2594085 -1.2950362 -5.845241 -4.6475506 -1.106721 1.6890463 -1.0181049 3.100054 3.0267239 -0.074717335 3.36756 -0.33076078 -0.7118115 -2.2881851 0.459602 2.5190585 -4.4130487 5.0752087 5.4335647 0.3685706 -0.2867664 6.3004503 -1.1176188 -7.172621 1.8454329 1.7382948 0.8671763 -2.8955994 -0.79533166 3.3767226 0.37847084 -2.9593387 -0.09739999 -1.6676142 1.384798 4.658897 -6.789321 -1.4339597 1.2332041 -2.9091346 0.2055964 1.3799665 -4.218458 -7.5970454 3.110972 1.3603908 -2.4277627 1.1465007 0.62737536 -0.73197556 -4.36956 0.45614153 -0.54644144 -0.5022118 -3.9323335 0.12809123 -1.8803929 6.248902 3.1488132 -2.5916166 -1.7695482 -2.5248713 2.0682642 1.879128 1.2551618 -0.06598455 -4.360795 2.715452 1.3791071 -5.672069 -4.752134 4.9531407 0.43031752 -2.5234516 0.5008304 2.5644214 1.6282407 -5.4434347 4.323707 -0.09355457 2.858361 4.550743 1.6675627 -0.021149624 -3.6199043 -0.93267024 -3.5882876 3.7800891 1.082368 0.44956926 0.34528738 0.2922168 -2.9723392 1.7163019 3.4427655 0.25754488 0.5638294 1.7211888 -1.221308 3.748268 1.04423 -0.19083837 1.3063316 0.0074711293 1.0723796 1.5708352 2.4249861 -2.1558285 2.8826563 0.23433506 0.17572115 1.7288486 -4.5391455 -4.0412774 -1.9032712 -6.107563 1.6294352 2.073177 -0.8477552 -1.1003563 1.7017252 3.7208545 7.111953 -0.65993136 -2.7245436 2.922092 0.15746069 -0.7655469 0.50384134 0.10513047 -0.18911624 -1.5096517 -0.12210849 0.53571886 0.93340224 -1.2394683 -1.5756966 1.0777557 0.88817316 -5.227151 -0.5290572 2.1164103 3.259434 2.8231874 0.31854844 -2.886026 -0.37653038 1.9744105 0.59577626 1.4089447 -0.9270179 -0.73506945 0.09085834 -2.83092 2.5381799 -2.2892156 1.2253028 0.23274738 0.6623357 2.0637193 0.47742936 1.2992122 -3.9775593 -1.1895858 4.0720153 7.4498863 -4.2889724 2.8209424 4.4689765 -0.7715373 -1.1720144 -6.455472 -2.4199893 -3.2072046 5.803715 3.2753024 -0.3087217 -0.60933083 0.7583284 2.4029963 -0.55132055 3.5605638 2.597083 4.3392863 -6.552277 -0.7429942 -4.83849 -1.1693666 0.9522203 0.042293146 1.953514	2-chloro-1-(4-isopropylphenyl)-3-methyl-1-butanone is an aromatic ketone that is 1-(4-isopropylphenyl)-3-methyl-1-butanone in which one of the methylene hydrogens adjacent to the keto group has been replaced by a chloro group. It is an alpha-chloroketone and an aromatic ketone.
86289117	8.027031 14.213554 5.591681 -12.620794 0.11294839 -11.323322 -8.933933 9.031202 -11.407196 10.779902 18.625664 -11.976502 5.7459455 -2.392616 -0.65148604 -8.683281 3.9490323 12.648112 -19.895586 1.165765 -7.398979 -4.8896837 0.08029947 -20.148664 -9.098471 11.066116 1.2458357 19.392536 -11.702735 -11.982191 0.114056125 -10.244351 -5.2722464 9.656967 20.179398 12.181713 -4.3944755 22.66589 -2.463065 11.157305 -2.3882208 -15.872328 -3.4534287 -7.369108 -18.427378 3.8906264 -1.0428288 5.0965233 -4.785228 8.45946 17.766333 7.8709393 13.72966 10.992361 9.213147 -13.630682 0.04301122 -2.0576124 -2.1286962 -7.7103467 -0.6580207 -19.353594 0.18206018 23.861444 9.282703 3.0278933 2.526921 -3.0448952 11.607057 -9.712715 3.1060023 -1.4685372 -11.1951275 8.025614 -4.182987 3.9060988 -7.30145 14.092039 6.4141493 4.4810786 -10.3068905 -2.1534545 1.6848222 14.4654045 3.1440248 -0.50506824 5.2970924 5.844872 22.92971 -14.244951 4.3270946 8.822759 14.001195 -4.451098 -3.495547 -1.459112 5.9821587 -0.5938886 10.203272 10.240501 10.770912 6.8623896 -10.53801 -2.5288224 -18.572268 8.249413 2.0787468 -1.1616192 8.860544 17.119371 -9.927546 4.835292 -18.598553 -4.9151587 2.0177794 4.043025 -9.738427 8.063033 13.343733 16.06496 26.019583 2.8834953 -6.11117 -0.16808547 13.071686 -33.600266 17.560204 25.141567 -1.4870812 18.329515 20.921701 -13.101534 -9.219298 8.454308 16.675646 -5.5011744 9.09556 3.5750813 24.723993 5.4706097 -9.124968 0.73518956 1.072931 8.890263 20.209156 -30.38024 -6.6466303 21.911549 -16.760176 0.84973574 3.4106562 -0.022221774 -17.70819 2.8721595 -6.504909 6.448171 7.8172784 20.275532 29.397963 -4.6897864 -21.773125 8.286037 -8.892983 -12.920363 15.997278 -0.21808036 9.712993 18.345383 -12.225706 13.323946 8.106494 16.685587 -1.7583052 3.6856253 -3.8305545 -0.08225168 26.01691 8.388889 -15.49979 -17.984188 1.2278112 4.6206713 -9.156373 0.9918918 12.593122 6.6754174 -4.330512 0.02769277 9.787949 14.441851 2.9717822 25.932934 -0.81786317 -2.1545386 0.39887506 4.6008053 8.600591 10.649897 7.43121 4.316724 -11.153747 -0.13685921 7.4503274 5.916346 6.002884 -9.896206 1.922179 -2.1549983 4.3718867 2.0873017 -9.568679 0.52529836 10.5062685 -17.732035 1.8798511 -4.527224 -5.0071487 -7.0365133 18.942776 -5.8480678 -8.080255 14.44141 -12.225362 9.749998 -33.34826 5.366916 -11.692319 -0.815149 -11.165164 10.569766 5.74305 6.01523 -6.612762 -10.93011 4.377008 0.9588218 23.748539 -4.488083 -11.466046 -5.132821 -2.044319 -2.9992657 5.429556 -6.368267 5.161567 7.2911477 0.52657944 -1.0618367 -5.9968534 19.183502 13.843264 -0.87321323 -1.844572 1.4985547 5.9723706 -6.884244 14.681272 -12.602388 -13.324059 -8.657983 7.005431 -9.847657 -2.5980785 -8.656996 10.668153 0.54053426 4.226892 -9.380715 15.161862 -7.1017838 -9.328306 -4.5165544 3.9984918 3.1393096 2.2564776 25.196812 -4.534537 -7.4259872 14.612413 -6.942152 -8.959596 2.7344975 -9.061029 -1.4726013 16.154982 10.585685 4.235739 -9.279158 12.060537 11.8826685 14.808343 5.0354853 11.549685 -2.7174366 9.6590805 -8.200127 6.3202057 2.049587 5.1148148 8.494015	1,2-dilinoleoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1,2-dilinoleoyl-sn-glycero-3-phosphate.
86289407	-2.5016859 4.260515 -3.394988 -3.5329754 -1.899148 -8.637904 -3.2885237 2.6149733 2.0361133 1.4610431 6.1605597 -9.665488 -0.8369974 9.7050085 5.1199145 -1.9579542 6.1349983 1.1604644 -12.988584 2.6544106 -2.221826 -10.247246 -0.49330616 -6.389844 0.2970028 1.7989006 0.97995996 10.708145 -2.2506497 -5.3751726 -0.8987463 -2.236763 4.0256433 5.276378 2.7998793 3.9614391 -2.4766693 3.840107 0.874047 -1.7908252 -1.4227871 -0.19315916 -0.36896753 -8.79508 1.0677602 -2.05608 6.5185356 -3.197546 1.8832173 8.085661 7.1443877 -1.0297248 5.2124696 6.768928 0.7959296 3.4971468 -6.9345865 -3.805003 -2.0655513 -1.8062577 -2.3094018 -3.0160801 -3.3503346 2.1098309 -3.021907 -1.5388058 4.738606 5.6610193 -2.3250513 5.1167264 5.6046243 -0.024293821 -2.7936954 -0.9186931 -2.0548725 -6.9716883 -9.240875 12.2987385 11.2634115 9.28534 -1.167876 -5.8035536 -0.7062873 1.5822774 2.5661857 -1.2389553 0.042272255 -3.148195 10.807714 -5.5480027 -1.286486 -2.5845075 -1.2936118 0.02448862 -0.5934143 2.2723365 4.051082 1.1215277 -4.2708163 0.2471197 1.4441375 -9.275281 -10.939959 -2.4900568 6.525999 0.8373572 -1.6105776 -2.7823105 2.2436874 0.6269986 -5.0740395 -1.7711178 -3.196161 -0.77312636 8.522829 -3.816484 0.57378197 -1.841483 4.875556 9.661851 7.225986 -0.0701228 -6.534722 -3.4353693 8.765945 -9.411868 9.395302 6.5477505 -4.816772 4.4004855 4.8109365 0.2904083 -10.891776 1.4276993 15.012095 7.2506814 0.56442994 -2.509756 8.541796 11.746482 -5.6418595 -2.4678307 -4.4452214 6.0319605 11.27908 -8.813148 -4.478021 2.4662051 -8.480639 1.0525337 8.737229 -2.5274382 -18.399157 3.3784714 -2.2958293 1.0442287 10.356857 2.640023 0.57660747 -8.756198 -6.3207498 2.4741945 -3.0216632 -3.9392486 8.219521 -5.0575247 13.183535 6.0252805 -4.863046 -4.6514244 -0.42484003 3.5645282 7.1026497 -2.8197906 -0.72726357 -2.2809 6.3044367 4.310393 -2.316951 4.0862255 2.3118956 -1.7195499 -10.986588 -4.7379436 2.497362 -2.596423 -7.026955 6.210017 1.4383948 1.4586394 2.6865745 3.9249754 2.1858613 2.018983 -8.224141 -1.6464767 5.536439 -2.214987 -0.43045115 -0.019384742 0.3212165 -9.930514 2.633013 5.541079 -0.47813362 -0.58071345 -1.0327314 -3.846639 4.449461 1.4145308 0.27500418 8.679197 1.1704651 -2.067223 4.187422 0.3968842 -0.21378165 2.7752092 0.55825347 -2.8133922 2.3354318 -6.2855487 -5.927768 1.6401113 -8.286698 -2.5084195 5.469734 -3.8884947 1.8000004 -5.3752728 6.0776854 8.463102 3.5746613 -3.7658753 -3.0597672 -0.5787337 0.3487995 -0.26766264 0.36698687 -5.2793317 -0.83786184 -7.922467 -8.580151 0.33412045 3.014514 -4.243273 4.5093603 -0.37738925 -2.5468473 -0.6738086 4.828308 7.3040667 1.3042128 2.5683677 -2.0321507 -0.7588628 5.485745 -6.894835 0.15202454 -7.0036545 0.8306541 -10.167015 -4.9664955 3.5314555 -5.930192 2.1125455 2.549268 1.3407655 2.5717921 2.482658 1.8244653 -2.2410316 1.3729502 12.592073 10.62504 1.4791237 3.9537873 2.4574714 2.5824957 -2.0537179 -12.951411 -5.5046744 -4.623066 6.285266 9.252648 -7.3643575 0.71771413 -0.9071192 11.204046 3.2084396 1.2503422 0.17382593 9.800295 -1.9351875 3.2907152 -8.913051 6.656057 -2.4514766 4.018763 7.827764	Hydroxyversicolorone(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a hydroxyversicolorone.
443247	6.574516 24.509209 -0.9515847 2.8798347 3.9156246 -26.751312 8.8773365 13.05357 11.760531 7.949093 10.108304 -7.150787 -7.0811048 14.220802 2.6645756 -0.83819664 7.985524 -1.1913257 -28.331177 21.918016 -15.993182 -17.382874 -20.654896 -3.1878572 -17.239233 1.835765 -0.005795747 11.186132 -2.5950315 -2.5909364 -1.9053018 5.5433655 4.180479 8.984498 20.58965 2.8229837 5.0424886 12.550254 -3.235117 -6.5029197 -13.003932 8.785655 -9.870629 -9.854907 -16.309954 2.3251855 6.103478 -1.4019232 -2.4162185 5.652039 18.445835 -3.8359082 10.712768 6.821513 20.183205 -4.495103 -3.7676494 2.8333454 -15.841524 -12.551786 7.7162924 -10.651882 11.306891 22.312126 -4.535833 4.9220796 0.8205488 1.6733372 8.84919 0.49257714 0.341844 9.090423 -22.581116 11.189207 4.584933 2.238355 -21.234812 11.888998 1.0873032 4.830306 -3.0382614 -8.752602 -3.4575336 -1.3217404 -4.9555974 -1.3594232 17.616625 4.4020576 14.456718 -5.891595 -4.262312 -3.1226978 5.121094 -0.95530844 -8.525931 -0.68897736 21.765085 -6.962638 11.352738 -2.105699 17.247332 9.848821 -17.440033 -6.2442093 0.15826663 -5.749941 2.093991 -0.5611285 9.842007 13.336084 -15.768404 -3.6158388 -2.2089016 3.306612 14.051017 -4.4332047 -3.7110975 -2.168699 10.558969 6.0581064 12.642827 4.50725 -31.403166 3.1113935 5.681238 -14.483143 20.219397 13.564675 -7.6914086 14.718703 7.086856 7.816366 -15.80972 17.89748 27.747486 0.34803203 20.175533 -2.7281806 19.82267 14.904167 -0.1156349 0.73559415 -2.1792634 8.414597 24.867085 -15.4634 -4.979772 24.687164 -18.052706 6.6978726 19.506136 4.327521 -23.100563 -2.4315622 -3.4710145 11.960982 24.884556 19.275055 21.819853 -8.371858 -11.600469 4.3286166 -24.450342 1.5298674 4.3716493 -9.778853 31.5999 3.1459389 -16.858032 -4.818896 14.502597 17.80786 13.3512 -5.490121 -3.717462 -3.9805462 22.267143 7.8468595 8.755105 4.1346235 -8.750209 0.73495924 -8.705778 -2.1073203 10.699668 0.28216457 9.108307 -8.098895 1.7539369 -6.6111207 8.182851 13.204637 11.590555 -4.5811734 -2.6435618 10.44119 8.725323 -2.59929 -13.194415 -1.8393795 -11.1614275 -7.7808185 16.866545 12.924104 12.699608 8.766456 -1.7311728 4.314924 9.937808 20.121101 5.498326 -0.33889225 -7.6488976 0.8777836 -3.2122355 4.374134 -4.500751 8.913574 17.335909 -2.4752016 -13.847242 -8.923528 -0.2268466 11.862199 -3.3600826 -15.863439 -8.638122 4.245802 0.45904228 -2.0125022 0.7638859 10.033718 -3.7793846 4.6571097 -7.1523156 -3.532844 14.512723 -8.659023 -9.784906 -6.479553 0.44865894 3.9827647 0.42304784 -3.3906188 15.678679 -4.3446126 -9.027763 -7.9216547 5.56629 -6.142383 4.0397897 0.54352015 -0.94951123 4.0236044 3.2657144 9.324155 -4.8684254 -19.664099 -3.7486415 8.3513975 -7.9350185 -4.8099694 0.8844922 -2.4300873 9.852885 -6.805325 8.368562 -3.3438148 1.6587485 -7.997018 0.21303165 9.801164 8.607094 -19.818647 18.557568 14.140806 -6.9645333 -22.978203 0.92309225 5.05741 13.269936 -11.656819 -11.077608 -0.6208982 5.7705545 -17.5009 4.869564 -7.9121494 3.0423555 -6.095592 1.5388876 -15.922361 9.799448 -5.6875606 0.8084255 -10.205252 -11.483849 5.8620605 11.032964 8.270461	5-diphospho-1D-myo-inositol pentakisphosphate is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol pentakisphosphate(13-).
440079	-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847	1D-3-O-methyl-myo-inositol is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1S,2R,3R,4S,5S,6R-isomer). It has a role as a plant metabolite.
52921589	0.054931454 6.6839905 0.37082785 -14.776845 6.6649857 -15.4448395 -1.3548957 12.071047 -8.426184 3.846273 5.5800047 -16.01492 -1.1432288 -9.324314 -7.8995 -7.4136367 -5.0035815 0.6553465 -15.275821 5.772701 -14.825572 -10.724262 -8.631927 -18.450674 -4.483936 11.370187 6.034418 6.583552 -8.817491 -12.538966 1.0531074 -6.358011 2.093632 12.550055 7.1067204 8.669523 -7.1790833 15.19631 -1.4953759 18.124147 -4.245205 -7.648329 -5.463126 0.035609737 -21.053707 0.7457706 -4.9307756 8.838233 -5.832191 12.57157 6.993114 5.4013658 1.9740905 8.343647 9.569442 -6.1599784 9.975842 1.2990648 1.0050883 -7.9147234 -4.380292 -8.72225 16.70101 12.236314 -5.787429 7.698881 6.011777 4.323874 -0.818156 2.8790054 1.4516705 7.6711087 -14.171408 4.530172 -8.252724 0.48089674 -6.002279 1.6344466 2.8970718 10.932144 -18.68623 -8.0114565 -4.511043 13.212249 10.115497 -6.0537925 3.859803 10.974622 14.957679 -0.84319663 -1.4469874 6.1637883 -1.8835896 6.6748066 -3.0523183 -0.48156443 0.7852399 -4.097251 -1.2183617 11.772795 7.87464 11.278457 -6.458689 -5.80924 -4.104357 -3.5717692 -0.2906735 2.7711966 1.6486888 14.753118 -12.312445 -2.8363907 -13.808698 2.5178154 4.239389 -6.3398023 3.7243116 7.758234 6.84449 14.154893 11.107796 1.8927163 -15.144149 -0.52118385 4.448623 -16.766441 17.20852 19.078367 -1.1512758 7.332198 22.782755 -3.6896458 -7.7641993 14.012491 12.83341 -5.790725 -3.1328266 0.31856275 25.845661 -2.403867 -5.065614 -2.8089085 7.0448236 13.236528 18.38295 -21.619009 -8.244131 17.334127 -17.34647 2.5678794 7.7198157 0.97998166 -5.516033 6.648539 -6.794743 4.667807 17.90397 11.770054 16.842258 -3.8693492 -16.56001 -0.20861948 -10.26007 -13.1991415 8.390474 -10.337447 18.76383 9.162437 -7.302178 3.8416207 -1.4808071 10.666223 2.0231106 -0.71168137 -1.0018682 -7.1130066 26.832903 15.564879 -24.277704 -28.032328 10.76999 -3.7669585 -8.299748 3.0647442 15.918588 10.273725 -1.4749376 -1.3435571 10.850704 12.203388 14.31692 17.212418 0.08319559 -7.8229055 -7.8837986 5.553291 2.3157277 9.723051 5.788377 -3.1260428 -13.589584 -8.822141 7.3166466 8.63259 0.99991506 -9.134933 6.4408755 6.011112 5.8636436 6.346034 -0.66878116 1.8216202 3.414171 -7.8642583 3.1891913 5.697816 -14.576421 -1.4158176 9.605514 -1.1308478 -0.9866955 9.041775 -7.9691095 8.478993 -25.378607 -0.5080809 -11.282298 3.2631392 -13.102571 11.86672 -2.5224879 4.666579 -16.890192 -6.7902927 4.3962007 5.9144783 15.271401 -0.29788172 -1.4900341 2.607085 6.219432 -0.14359504 1.351628 -1.413472 7.029188 -4.6186633 -0.04819753 -4.7302895 -7.509818 8.5740595 15.4278345 4.6088843 -1.1612291 9.459457 -5.5452633 -0.2991429 14.4260645 -15.63322 1.8911012 -1.9347656 2.8837943 -12.73191 -1.773818 -3.4297888 10.662941 0.10356415 10.578924 4.7698703 14.776476 -7.4443536 -8.82441 1.4047514 7.944626 5.3250113 12.401552 2.9501185 -4.542582 -3.1715155 -1.2013044 -3.173337 -9.229814 -4.5580087 -3.0666661 -0.21489298 17.040916 -1.9787412 2.4769635 3.4369812 7.5723405 -1.6548014 20.49452 -2.8226306 10.837566 -4.2058024 -1.253341 -16.557022 6.0134935 2.1429877 9.065206 8.718183	N(6)-(L-homocysteinyl)-L-lysyl-L-lysyl-L-lysyl-L-lysine is a pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue.
108192	4.54472 7.965709 -2.494085 -1.132191 -4.111468 -14.088715 -4.654473 -1.8949151 6.9258375 8.604924 5.9012704 -7.388882 -5.2383056 13.483673 4.3891797 0.35379517 11.979191 -4.6466846 -16.096483 10.901621 -8.585437 -12.563348 -12.055722 -2.0490997 -10.985079 2.918261 -0.45072147 15.565479 0.60158557 -6.2700505 0.8162701 2.8371756 1.1027896 8.66051 15.601055 0.63343966 -2.5705752 6.6364074 -1.7381372 0.9976853 -10.131718 4.5666122 9.596032 -1.2399106 -0.5346559 -3.1057374 2.8508928 -1.3519969 -4.0615263 11.95846 7.4471498 -5.0293365 7.230345 -0.74319077 7.952012 7.706114 -1.8510606 8.595228 -3.2768552 0.53743 6.8836007 -8.122625 -4.077447 9.271399 -6.320965 -0.94177234 3.5628831 6.635583 1.9544746 -5.7035675 -3.485164 3.589982 -7.2682767 0.20334464 5.477354 -9.167802 -8.79951 13.902379 4.430984 6.293751 -5.834712 -6.446165 -2.807968 8.997213 4.43205 -8.035471 6.3346853 -2.42298 14.24163 -6.806308 4.0783267 -3.0534577 -4.8090806 4.015226 -3.810768 3.2413635 1.1361473 1.3439454 -3.572814 -3.58154 2.8126903 -11.460229 -13.3340645 0.3305273 9.805326 5.1397443 -7.245799 -9.08136 -5.862372 8.637188 -11.321756 4.699296 6.967708 -0.988371 11.72215 -8.719347 -2.0487754 0.94451404 8.805984 9.311093 5.782681 3.9411674 -7.8756285 -5.8628955 9.9107685 -16.648922 15.006267 7.1618924 -9.478275 11.232787 2.9803483 3.4856374 -12.3804865 6.553663 16.175217 5.789853 8.2031 2.8866732 12.712116 12.295474 -8.229483 0.47825778 2.2729897 6.3769293 7.554149 -6.2155967 -8.773018 9.791795 -7.2892404 0.8631046 0.21354939 -1.3620361 -7.7638645 2.0543723 4.1236086 0.8864062 12.295765 5.7907686 11.201105 -5.411031 -12.220758 3.2290766 -9.885494 -3.022422 -8.499529 -4.2073364 18.812878 3.7235072 -8.211241 -3.4061415 2.4050646 6.2572136 4.509822 0.8713124 -2.977519 -2.3691132 3.0172298 10.732654 -3.1470785 4.4235535 -5.93099 6.7890744 -12.824163 -1.812541 5.5213943 -1.591672 -1.528713 -2.6903377 2.418283 1.5867206 10.728527 7.070889 7.506245 -3.1733356 1.343281 3.7234375 8.107425 -0.017994508 1.6668583 2.4986854 3.2509847 -0.8443802 7.3921266 11.213834 6.5583797 7.0721054 2.5667918 0.22657824 1.2663403 8.837185 -0.1057623 -1.2964685 -6.8412275 -6.0643167 2.4595854 5.0637608 -0.33562195 -5.1868215 -0.27381715 -0.17288136 4.562297 -7.5285873 -4.386253 3.6709187 0.7446543 -10.7627945 -4.640842 1.5111275 2.283706 4.86476 -0.6358491 0.57988155 6.546418 -1.0886161 0.7001979 4.546503 7.0550933 0.4864625 -4.7123847 -9.700561 -7.7775135 -3.810773 -5.9893904 2.997616 -3.545045 -1.8627698 1.9464625 2.6607673 -3.0151184 -6.1575427 3.937085 2.061862 -4.852114 4.557209 1.9056971 10.818209 5.547541 -8.7585 0.8657447 3.0768378 -9.779803 0.44572335 -3.5381215 0.8952197 -6.501093 -6.688206 4.0737014 -0.8875466 7.867511 -0.67089546 -1.7106187 -0.014776368 -3.06899 8.329227 12.452521 3.3104484 -2.7471328 -4.5185375 -0.37159052 -5.2753515 -8.535013 -6.3452168 2.3071685 1.4865912 3.1067445 -10.303327 -12.672332 -2.954674 12.385001 4.8303638 2.529739 -4.5152044 16.23886 0.32660237 -1.7992041 -13.760218 1.5762094 -5.7415595 3.834716 5.687943	Testosterone 17-glucosiduronic acid is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a 3-oxo steroid, a beta-D-glucosiduronic acid, an enone and a steroid glucosiduronic acid. It derives from a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).
52921618	-0.6470533 2.0583544 -0.38288122 -2.7051706 2.1489499 -4.9864435 -3.4863908 3.3920507 -1.4258742 2.042935 3.5060732 -4.991759 0.73302376 1.8746301 1.7516603 -1.8045002 1.0622411 0.88112944 -5.994122 1.2558576 -3.0329733 -3.44175 -1.3755212 -4.8618712 1.7317693 1.3242584 -0.11162013 3.6900802 -2.1716695 -3.003365 -0.79352933 -3.3841062 1.6549133 2.7955546 0.5486652 2.5383348 0.19983107 3.0005178 1.0574007 0.9926887 -2.236026 -1.3493588 0.16456771 -2.6597035 -2.7818775 0.28463268 3.348412 -0.17584269 -1.0676 3.953686 4.0638437 0.060401253 2.559442 2.4574943 -0.9298539 -1.1811602 -1.7479975 -3.283336 -1.9118121 -0.9454376 -0.7106552 -1.4594209 0.46487337 0.5106582 -1.2921877 0.242119 0.56132174 1.0727987 -0.6428179 2.643244 1.5772495 1.6409069 -1.7099539 0.21769288 -1.9269717 -1.2333895 -3.6493726 3.310328 4.10001 4.982514 0.14461204 -3.253119 -0.27918082 1.425148 0.0012664348 -1.2974441 1.2145289 0.80277884 4.149857 -0.3804084 -0.5854107 -1.5804046 -0.22186308 0.6476792 -1.0111033 0.08692521 1.3185925 -0.31872872 -3.6789227 -0.64550775 -0.3788548 -1.1750255 -3.7996593 -1.549713 1.7975296 0.07301858 0.98129267 -3.124771 2.1774762 0.22949438 -2.546036 -2.137833 -2.7503633 0.51332766 4.9506035 -0.9337477 2.5504236 -0.51731217 1.503542 3.7718678 2.9542172 -1.3438246 -4.2999425 -1.3820649 3.140291 -3.969072 3.9867961 4.07573 0.015318811 1.1975882 3.7272248 0.36887416 -3.4096773 1.1275198 3.6882863 1.6326262 -0.89848495 -1.4536645 3.999047 2.9742234 -0.8706428 -1.0674106 0.14133164 2.9968345 5.754658 -4.103082 -0.30267152 2.6139913 -4.404036 1.341171 4.877581 -0.57596815 -7.1283083 -0.3380682 -1.417108 1.3770465 4.6021066 1.3061657 1.857454 -3.506456 -2.4636772 -0.6242154 -1.6170202 -2.384933 4.316916 -3.2036686 5.5341997 2.858983 -3.1151037 -0.7910559 0.24393137 0.72861767 3.6518793 -0.8783484 2.0763087 -1.300153 3.7442503 0.7051803 -2.4211988 -1.7498856 4.4143963 -0.97748184 -3.372611 -2.1534786 3.3760633 0.042768627 -3.5812201 1.0988009 0.7318442 2.523662 4.630823 1.822424 -1.0790634 -0.24654454 -5.5837235 -0.15364215 0.7756672 0.7665211 0.25324675 -0.8935583 -2.321701 -4.6728306 1.4346129 1.9158043 -0.3596632 -0.7872017 0.87140775 -0.81284446 3.6791317 2.4385529 -1.6707962 3.7990098 0.8494799 -0.11530721 1.7558649 0.25004917 -2.1506069 1.3123529 0.97949713 -2.6051686 0.9918155 -2.6173456 -4.1786776 0.15776414 -5.6672897 -0.124232635 1.6893443 -1.4628601 -1.087606 -1.3319603 1.3240279 5.5454116 -1.169352 -1.3480101 -0.38591993 1.2027706 1.8265333 -0.11097598 1.5831412 0.1783574 1.0408056 -1.180225 -1.3597786 0.7102527 0.23449942 -2.9411232 0.80295384 0.59743786 -2.1408966 2.6203947 2.5109332 2.8292425 0.8741838 0.63169456 -1.6923732 -0.03242003 1.8852633 -4.882519 1.0327066 -3.831323 1.1467443 -2.890411 -1.6951885 1.1685423 -1.4059515 -0.385803 0.21328945 1.3028538 1.9344685 2.3663685 0.34978563 0.53523225 1.6085093 4.33246 5.197984 -2.08656 2.1457918 1.1100903 -0.62116295 -0.2206205 -2.512171 -3.499851 -2.2267082 1.7378054 3.5870054 -2.368049 2.030778 -0.18819968 2.790807 -0.8695466 3.1993012 0.38075203 2.7507763 -1.5736036 0.9023821 -3.985747 1.9156555 -0.7874238 0.6783376 2.036928	5-hydroxykynurenaminium(1+) is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of a 5-hydroxykynurenamine.
52929550	5.6581655 11.68411 3.9024613 -11.792323 2.9675598 -10.961523 -5.1282477 11.043392 -8.073966 7.350639 12.42901 -13.222532 3.376598 -4.5760803 -2.8406727 -7.357103 0.32074422 11.298496 -18.598486 0.7418349 -9.399038 -6.1948733 -0.6107034 -21.189293 -6.702198 11.849349 0.2610029 16.26785 -11.015854 -10.23101 1.2966106 -8.07481 -2.472801 10.272835 14.704112 10.301305 -7.305755 24.341867 -3.1222706 10.904067 -5.054865 -13.581704 -2.7817562 -7.1153584 -19.316013 0.36688727 -3.0096264 5.948507 -2.277182 10.498011 14.899061 6.80941 10.867702 10.393824 10.107274 -13.27589 1.8376119 -2.7797434 -1.4579551 -6.9241705 -2.731039 -19.392859 2.853592 24.192307 9.345195 2.2442966 -0.31015927 -3.136705 9.895039 -3.089949 -0.1340679 -1.0954745 -11.147141 11.290885 -3.5722668 1.7565198 -5.149949 12.273595 3.3629017 3.9687417 -11.068797 -3.1935642 0.26171905 11.9990225 2.8285828 -0.2717489 7.949514 6.7046256 22.519093 -12.516575 4.200454 10.139985 11.645488 -2.5062118 -0.55564797 -1.9242631 6.8276134 -1.8332667 11.67702 11.696809 11.187437 8.723576 -10.373222 -2.081049 -17.126526 7.559401 3.7971663 0.46533257 7.00296 17.515238 -8.655319 7.4847426 -15.414512 -2.7604623 2.6918206 0.4348472 -5.010135 6.258801 11.517854 15.542482 21.664875 5.690408 -13.073291 -1.1004887 8.672556 -27.8085 15.365398 21.335302 2.0316236 14.410315 20.567846 -11.135392 -8.820375 9.724844 16.064991 -4.558393 9.396505 5.698525 24.951157 2.530877 -11.260015 1.6464769 -0.48222932 8.604972 21.169415 -28.611893 -8.47801 21.370378 -16.609907 3.2481682 6.9851837 0.69249713 -15.010738 4.285712 -9.1756935 7.8319182 12.242425 20.717566 28.702272 -3.5504756 -20.021717 4.5528836 -12.245632 -13.004181 13.6144285 0.24064483 13.477912 16.719902 -11.057554 12.692598 9.682547 16.603777 -1.4608009 1.9922922 -5.121456 -1.7355052 26.36095 9.105333 -19.298145 -20.746672 1.8519872 2.4128857 -9.007869 2.5407522 13.635382 8.370717 -2.6281993 0.9379963 9.1169195 14.17974 4.162622 24.640343 -2.3957732 -2.2382913 -0.71934867 3.1256204 4.948796 11.862704 6.6990447 3.051196 -14.137105 -2.0822961 8.182915 7.3508034 4.5733175 -11.222285 1.7569189 0.84447235 1.6658099 4.1345797 -7.9628277 -1.2514428 8.97912 -16.414108 0.5915651 -1.5135782 -11.164102 -2.8215404 19.28574 -5.5972753 -7.889677 10.946487 -10.501448 10.240662 -32.23754 3.3550763 -10.201837 1.6108638 -11.73318 11.392889 2.7342927 5.450265 -10.065539 -9.302854 1.5206373 1.3779199 22.559052 -1.3337291 -9.41664 -0.44012415 -1.6902715 -3.895434 5.8639684 -5.2155533 6.6608214 5.235897 2.781627 -4.381012 -5.6444597 14.133125 11.338169 -1.9998945 -2.6019695 1.8040115 3.6450975 -4.5854015 11.029461 -15.198007 -11.826894 -6.6530075 3.5342398 -10.637436 -0.8778143 -8.0381775 11.784315 -1.215751 1.9183445 -11.280607 13.081413 -7.4911346 -9.146432 -5.488434 4.41127 2.1726646 3.6197715 23.038202 -7.9930634 -10.996433 13.034838 -6.7571025 -7.50198 -1.9949772 -7.5496554 -3.9598489 15.423564 6.6871395 4.42815 -5.3776407 11.50807 9.11721 15.14052 2.7893178 11.625073 -1.7313904 7.787999 -12.172065 7.9153275 0.3359233 7.741295 10.442463	1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
6533629	-1.5789173 3.4059632 -8.160992 -0.86897814 -2.5637684 -6.8520045 -3.765731 -0.26034462 -1.6467927 5.501391 0.9085564 -6.218014 1.7676489 3.4308329 0.70593405 -2.1519763 2.9000762 -1.4397131 -8.044799 7.356557 -2.7774942 -5.0954423 -5.3131595 -5.036206 -4.1533637 -0.2944064 -0.054771274 5.043683 -3.759518 -7.2669477 -0.57588744 0.29020527 2.6909204 9.139616 3.9330156 4.1076016 -2.7112577 -0.176711 0.18806893 2.119017 -2.692453 5.927991 1.0847628 3.2324786 -4.085021 -3.2280087 7.3350034 -5.613424 -2.9809663 -0.14321902 6.701178 0.37864518 5.302723 3.6105285 3.5422702 1.655216 -1.6942441 -1.854601 -1.9631447 -4.139483 2.9898376 -6.1454487 1.301943 6.695376 -7.433234 2.8623571 2.6891413 3.0996823 -2.2940748 3.928544 2.2759378 6.0680065 -10.420339 -4.4355283 -4.2601943 -4.138836 -11.429036 3.3194575 6.2210975 8.3745165 -2.5961263 -6.6317816 -0.37822554 6.5915055 0.7141858 0.27091005 2.300347 3.0960872 10.733358 -3.2525678 -7.833315 -3.1710413 -1.3455434 7.5997367 -4.183213 3.3096783 4.3636365 -3.6457121 -2.0268264 0.30277446 4.032336 -7.26207 -8.377914 -3.1994672 5.821269 -3.110365 -0.85744286 -3.4460151 -2.6752832 7.458445 -2.332327 -1.8855035 -9.846245 -2.2708805 3.9395764 -1.6894208 5.297137 2.126949 1.2244604 5.542784 3.0336494 -6.4452944 -3.6712399 0.2081791 7.242871 -6.152112 13.567061 4.879795 -0.3101722 7.2969494 5.9823313 2.3257933 -10.216621 8.6105175 9.500782 -3.3592632 0.5822653 -0.9565773 6.3910546 4.872409 -3.5567362 -1.0075198 -1.4417434 2.4977584 10.939004 -5.662217 -4.401221 9.079391 -8.488759 0.8842285 5.172457 -2.7507625 -5.9287167 1.9445543 0.9148939 -2.075319 7.7081823 3.7542663 4.3502827 -7.970594 -6.168733 -2.2712214 -11.623379 0.2507409 1.5965263 -8.199038 15.425065 6.4930573 -3.2974625 -4.332069 -0.60203993 -1.0403796 10.477278 1.5013064 1.0751555 -3.293187 6.9444027 7.815538 -1.9215773 0.019923165 3.0949461 -0.1355294 -1.5170937 -4.773192 3.5290732 -1.9489344 -3.7871501 2.8686438 1.2917163 -1.2939899 12.283021 -1.248245 4.865665 -1.3377098 -3.873492 -0.6095469 2.5315437 -0.52570164 0.59740573 -2.1791697 -1.2541009 -9.10002 3.5632215 6.536974 0.72618115 1.1871521 3.0026872 -3.643192 5.685361 2.6135333 4.0030656 2.7443376 4.31147 5.3221292 5.116787 7.6789207 -3.9390562 2.9310193 0.15619701 -1.3473766 4.613601 -7.431487 -4.0619283 -1.4685252 -10.427206 -1.4293504 3.2587516 -2.6029592 -4.0241013 -0.108088076 2.4752052 4.9427447 -1.0617023 -2.7826772 -0.3951744 3.2000148 -1.662235 -1.2861738 0.75110096 -1.2565804 2.8821688 -6.983978 -1.6385201 -1.2084899 -1.725445 -3.0197887 4.5350356 -1.1279318 -2.0429192 0.7114221 5.5876536 5.5914373 0.9786276 1.1154248 -3.638216 5.311845 3.5227418 -3.7910135 2.3848727 -5.1263947 -2.3159747 -5.0376396 -7.620987 -0.24562204 -3.0563715 -2.8039932 0.26071817 6.863033 3.4392767 3.2451096 -2.4799929 1.1398506 3.6163914 6.188889 6.3309884 -6.969446 1.002834 1.0269144 -3.7204678 -1.0765998 -5.8322034 -2.0285585 -2.2589428 3.6039603 3.8812547 -4.6947355 2.9333956 3.010325 0.016785324 -1.8134007 5.6402307 -5.434263 5.704973 -2.5010822 0.58519703 -9.679364 0.37948304 4.6096396 1.9224371 2.9055812	Ceftizoxime is a parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has a role as an antibacterial drug. It is a conjugate acid of a ceftizoxime(1-).
176	-0.3888335 0.41470745 -0.8348577 -0.48450452 -1.0727589 -1.355895 0.11364387 0.29967654 -0.06686869 0.6291975 0.36394107 -0.85333765 0.08840756 -0.41197065 0.09280012 -0.5722738 0.46663406 -0.5661345 -1.6556159 0.47431517 -0.0029487237 -1.1909693 -0.5150494 -1.0425442 -0.4922215 -0.5728601 0.4897095 0.9940991 -0.4655892 -1.3182073 -0.12953773 -0.3210168 0.41237482 1.2991018 0.6405164 1.1733587 -0.3660589 0.7593894 0.6473566 0.94585687 -0.23260821 1.3521938 -0.083077714 -0.34626377 -0.9607581 0.23585154 0.012671714 0.40075234 -0.13566488 1.1633153 0.7884729 -0.1911621 0.13185881 1.1268531 0.9699484 0.30814588 0.044625096 0.039195687 0.0336426 -0.7284221 0.51008904 -0.653613 0.6942721 1.1345004 -1.7022531 0.79257774 1.0479571 0.13570961 0.18974343 0.426754 0.83927846 0.8345069 -1.5052093 -0.059463855 -0.34396365 -0.5233987 -1.2449559 0.013599344 0.3914212 0.54336095 -0.92922586 -0.82325053 -0.72739905 0.94385886 0.8182546 -0.87456477 -0.38291028 0.15088573 0.60537386 0.017160716 -0.4440901 0.07063027 0.11311249 1.1815392 -0.21893066 0.19268891 0.7963979 -0.65422654 -0.47742105 -0.664371 0.6125848 -0.406069 -0.9615457 -0.631766 -0.44158885 -0.0095680505 -0.9355064 -0.13893689 -0.12079033 0.82539535 -0.18944958 -0.16780722 -1.0709324 -0.42530972 0.1305097 -0.66723746 0.42025018 1.2142421 0.15665193 1.194853 -0.04041242 0.23808421 0.15996253 -0.14871551 -0.037816394 -0.47185722 1.6526502 1.3280215 -0.52068144 0.66475236 0.6477984 0.6194118 -1.7732319 0.9836703 1.1538886 0.15716301 -0.037535552 0.46911156 2.915112 0.9791004 -0.5455562 -0.23996449 -0.5736718 0.75132596 1.5839052 -2.4291792 -0.9399319 0.86148036 -0.65725267 0.42583033 -0.2749069 -0.22868669 -1.5104638 0.4895828 0.8029932 -0.11434281 1.5517083 0.7811489 1.641924 -0.46284485 -1.9073238 0.24522252 -0.2694149 -0.969544 -0.2702293 -0.8249013 2.0159042 1.338037 -1.6577774 0.11483744 0.6118865 1.3843025 0.68434286 0.5209286 -0.30574483 -0.46169487 1.9117898 2.0924609 -0.74927616 -0.9943653 0.28209025 -0.6360654 -1.6974905 0.5656674 0.5083896 0.45705688 -1.1754158 0.31998533 0.20286629 0.0726943 1.3775551 1.0408665 0.86940885 -0.49651232 -0.028845303 0.19616783 1.1948245 0.45347473 0.35970196 -0.06193843 -1.0394365 -0.04008372 0.11364387 1.4240341 -0.7310984 -0.14682308 0.9590638 0.05787886 0.71609545 0.79522955 0.07933749 0.15513235 0.171159 -0.6057816 1.2692468 0.36689603 -0.7544029 -0.45275283 0.8965249 0.24134591 -0.16584499 1.0586222 -1.1804512 0.86606354 -1.1782743 0.2968289 -0.41487652 1.0433645 -0.83671606 0.5875985 0.34384906 0.6342619 -1.126062 -0.46198574 0.19909415 0.60947025 0.19435865 -0.2383259 -1.395734 -0.59139353 0.2343598 0.67518914 -0.12185769 0.0662646 -0.11216603 -0.83575237 0.065629154 0.12607804 -0.831639 -0.25725794 1.0328282 0.1445353 -0.4182685 0.5269316 -0.19660032 -0.16499501 0.4825178 -0.27043235 0.20248996 -0.3683767 -0.18250155 -1.2020893 -0.4708356 -0.21921742 -0.45397833 0.49070975 0.6020967 0.27233714 0.52782637 -0.81579876 -0.31513846 0.065909676 0.6621006 1.1797038 0.30330393 -0.0665139 -0.71136963 0.014929805 0.044359356 0.27516282 -1.2745593 0.69164896 0.7029022 -0.14572085 0.35135734 -0.7821013 0.30583614 0.26759818 0.6013242 0.23033695 1.7819115 -0.8624419 1.0224686 -0.62957835 -0.5461064 -1.6733189 -0.04881898 -0.34254068 1.1079677 0.6442443	Acetic acid is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate.
17756329	4.8408313 4.2462378 -1.5916796 -0.75975657 -4.8680625 -3.1733305 -3.0617404 2.4136925 -2.693947 5.678215 5.0846863 -1.538358 2.7980673 4.359235 2.3235807 -3.1448722 6.0756426 -0.021360293 -11.588403 4.783 -3.3281834 -3.7514875 -4.845382 -3.2714462 -8.751621 1.3165345 0.611963 9.015912 0.42707175 -6.0070963 -0.9229983 -1.2498565 0.88993096 5.845496 12.49013 -0.526714 0.97394073 1.8636634 2.1776783 -2.9177635 -2.0904696 -0.6458985 2.256475 -1.0829283 -3.3355868 -0.26715064 2.1724854 -1.6056869 -1.6191492 1.5893171 5.0539174 -1.9459319 4.3652544 2.943808 2.6006718 0.18953866 -3.1566358 -0.42454535 -0.6094666 -2.3518333 3.0980892 -2.3427079 -2.0536757 8.1792145 -1.4214773 1.5132214 3.0899708 0.20909876 4.294959 -5.957875 1.0262092 3.2850928 -4.6060104 1.2313112 -0.79751927 0.4371094 -5.340804 6.0643125 2.1474502 2.779945 -4.862556 0.04415497 1.4501773 7.263094 0.6098778 -3.7641566 0.6959253 -4.047684 7.5800347 -3.0678463 2.1698802 -0.3351087 1.9462929 -0.9246849 -2.8290184 0.965487 1.0664618 -3.6699095 -0.16910017 -1.7282742 3.9369042 -1.9160359 -4.689527 -2.7319927 2.7052817 4.762697 -0.027457178 -1.5398015 -1.8517927 4.501034 -2.5855176 1.2035679 -1.6275117 -2.2505825 1.4809124 -0.80583775 -3.88867 3.048962 7.0062666 4.7342815 3.0673308 -1.256594 0.20657513 0.46629754 5.0323796 -11.198672 6.7133465 4.6880054 -3.7051194 5.2762156 3.5457296 -3.2130628 -8.058121 5.483092 6.7485766 -0.6448738 3.2049782 -0.77544606 4.9924674 4.403004 0.55024856 1.8207319 2.1026676 3.403071 4.9828362 -4.8381405 -5.838878 7.879228 -5.213571 -1.0624902 -0.72209835 -1.7880778 -5.172818 1.7157856 1.5722044 -1.2209846 1.9415472 5.80104 3.719416 -1.7690157 -7.232874 1.1952722 -2.1471114 -0.5996701 -0.2706498 -2.6431952 7.2103586 7.3592324 -5.1431546 0.18631688 -0.6727608 4.871358 1.0853021 0.65907323 -0.34506583 0.092103705 4.1563234 1.9208634 0.3068813 1.7865546 -0.120575346 2.24209 -3.6586995 -0.4499262 1.9587016 1.0379298 -4.0638 -1.8415182 0.029674012 0.91996586 4.2435584 4.3898535 1.0269301 -1.7046846 3.6198177 4.068504 5.2548895 -0.72992396 4.4251976 3.6488657 3.9092422 0.48317522 3.0404623 2.9824626 3.1265938 -1.5812197 -0.327708 -5.620558 0.30669367 0.36344945 -0.79240423 2.0308182 0.92157245 -4.3687444 4.5190125 0.19166122 1.3689544 -1.5495203 2.3333502 0.88118213 2.6022227 -1.1979901 -1.3921623 1.3223107 -5.5095654 1.6125702 -5.1883717 -2.5503054 1.4927999 2.8440416 3.0977447 1.1166586 4.655147 1.3496367 0.8800293 -0.201053 2.7508514 -0.09479071 -3.2990243 -5.1801434 -1.6443793 -5.6001816 -2.0859735 0.3230911 -1.1601757 1.8256015 1.4895365 -1.3495795 -5.454566 -0.858122 3.4623296 1.1596045 4.033783 1.7309213 3.0136745 2.6185007 4.324128 -4.294916 -4.0292044 -3.089286 -2.704546 0.5348349 -3.593142 -2.3024004 -2.4459965 -1.5950992 4.4569874 -2.271163 5.7330465 -0.10603821 -3.536309 -1.5645865 1.5832784 2.0039296 5.2394447 1.934772 1.478507 2.1440125 0.39701968 -3.089012 -4.615613 0.21431354 -3.9695303 2.3854198 2.3593075 -2.2696154 -6.710475 -2.7168608 3.6372144 3.9294252 1.1619884 -0.16747054 6.2529526 -1.5645013 2.4525704 -3.6806476 1.6638261 1.7119352 1.0282596 1.9666361	Aplysiallene is a furofuran that is hexahydrofuro[3,2-b]furan which is substituted at position 2 by a (1E,3E)-4-bromohexa-1,3-dien-1-yl group and at position 5 by a (1R)-3-bromopropadienyl group (the 2R,3aS,5R,6aS diastereoisomer). A natural product first isolated from the red alga Laurencia okamurai Yamada and subsequently found in the sea hare Aplysia kurodai, aplysiallene is an inhibitor of sodium-potassium adenosine triphosphatase. It has a role as a metabolite and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is an organobromine compound, a member of allenes and a furofuran.
121225518	1.736439 8.08159 -2.1158888 0.74063176 0.19285685 -9.306845 0.84422326 5.609945 6.823265 1.755932 4.276243 -5.6836276 -1.3124064 10.2801895 1.9438921 0.067392245 5.312746 0.40756744 -15.964865 7.3768983 -4.8377557 -8.869287 -6.642694 -3.558291 -4.8418922 -1.0778711 0.21340343 7.3018837 -1.3334188 -3.9693844 -0.89571625 -0.12075125 4.355833 5.9286323 8.553747 2.6198037 0.619721 4.135043 -1.9200019 -2.5835323 -3.3578286 2.777209 -0.27874768 -3.6575766 -4.1616917 1.1083854 3.1648488 0.29945093 1.0218718 3.777044 6.1670966 -2.630191 3.6652143 4.389252 3.977316 -2.0207853 -3.4976478 -1.7618966 -5.1375647 -2.8072667 0.6130042 -1.7590013 2.1822188 6.550654 -3.1711218 -0.20504813 0.8722109 4.079058 1.4840925 -0.028437492 1.4836483 1.6195645 -5.3975387 2.4822674 0.00897871 -2.4125023 -7.424169 7.8051353 4.001658 4.156083 -2.557193 -6.7677507 0.6502381 2.0504375 -2.302977 -1.7814827 5.6674323 1.1319553 6.6703377 -5.155961 -1.7426448 -0.99379194 1.6421788 0.8131063 -3.0694788 1.9589348 5.33692 -1.5878285 0.18124695 -1.6780146 2.6701772 -0.56361955 -10.198938 -2.1560955 5.7310643 -0.15533052 1.2592152 -1.2343153 0.60096776 4.219749 -5.5123916 -1.9466251 0.6888727 -0.7818941 8.25118 -3.941007 -1.1566328 -1.5758076 5.851951 5.462385 5.7613964 0.19024888 -12.797774 -2.3934398 5.6613135 -7.5554547 9.881777 4.559259 -3.020002 6.483917 3.0425131 1.9179018 -10.186958 7.090154 14.299822 1.8639169 7.182763 -0.2996045 7.4955025 9.808304 0.2322183 -2.0642498 0.22299616 5.237821 11.810127 -2.5123997 -4.0074496 10.30721 -7.5114307 1.230341 7.592633 2.1210303 -14.410913 -0.79093444 -2.128052 3.0331051 11.128004 5.892226 5.6644044 -4.794823 -6.652033 0.29739767 -10.88858 -1.4725783 2.0212843 -6.440182 15.84396 4.3109946 -6.3689184 -4.1229925 2.6359432 3.4278898 6.915738 -4.289642 -0.4410399 -0.97828215 8.358603 4.04457 2.2827804 5.207156 -2.0281394 -0.94250786 -5.060312 -0.5815199 5.174171 -3.6379294 0.93107647 -1.975001 0.57515365 -2.3410196 5.9454727 4.106169 2.0237873 -0.986512 -3.4189239 5.7505236 2.4105422 -2.7164538 -3.5684834 0.2370188 -0.9961555 -5.0986423 5.402256 5.5830617 4.4171124 2.6186538 0.8112483 -3.2634969 3.3500066 4.9792275 3.5982347 2.3483715 -2.9284697 1.7691832 0.74105835 2.6699073 0.27050787 3.0580747 1.4267156 -3.2660978 -2.7973776 -6.7455883 -2.3675575 2.546577 -4.6819882 -6.484398 -2.3434503 -2.9728398 1.325625 -3.9690254 1.3973914 2.9871824 0.72627586 3.1205142 -4.34856 -0.6655021 4.8871827 -0.6505426 -2.0838466 -3.8453786 0.0016343296 -5.408944 -4.145233 -0.39684322 4.928602 -0.8127307 1.408388 -1.9836614 0.2769208 -0.40151545 4.5375304 3.1315272 0.048208803 1.9122186 -0.26635024 3.4955618 0.36868107 -10.138559 -2.5427458 0.08665155 -2.3241649 -3.8439226 -3.064897 1.6872727 -1.6328063 -2.0951378 3.1819937 -0.07823652 1.9369093 -0.105447285 3.287062 1.880928 1.8881124 -0.7188287 8.472449 4.857963 2.0320058 -4.808658 0.8387868 -0.00940375 -0.8249124 -5.4945574 -4.067795 1.195259 4.187343 -8.180736 -1.5919082 -2.327515 5.4221516 0.22179338 -0.16640833 -4.741872 9.98482 -2.671653 0.81952745 -6.0878253 -1.347945 -0.20240016 3.3644352 3.4056003	5,6-dihydroxy-2'-deoxyuridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
86289309	1.2399774 7.9354944 0.50110334 -1.0384991 1.5203223 -12.786066 -2.7160397 5.657445 6.261267 3.1197278 3.820715 -7.69666 -4.2522125 5.8209076 2.0953772 -3.5171514 2.8431706 -2.3274844 -15.154493 6.5770254 -6.0642066 -8.016222 -9.228706 -4.0646963 -6.3957624 1.2483065 -1.2631714 3.7431526 -1.5108087 -6.489296 0.3809927 -0.17625451 3.1818416 4.9443026 9.570308 2.0024097 0.31175533 5.515265 2.1398184 -0.623882 -7.4077806 3.1166217 -1.3861513 -1.8111091 -5.1324415 2.0329463 2.6777763 0.48111188 -1.7175348 4.4379396 8.077947 -2.4203255 5.216403 3.9028478 7.5861616 -1.3921719 -2.0158267 -1.4990898 -4.997645 -3.8746486 3.011115 -4.746594 2.1873362 3.4569998 -3.8217142 1.7530699 2.7726583 2.7067173 0.42231804 -0.614746 2.064962 2.8142483 -7.0647182 0.9502103 -1.706962 -0.7668914 -8.295007 5.269699 1.9319263 3.6550908 -2.6393566 -6.0337443 -1.391617 2.2377431 0.62492704 -0.91825163 6.148247 3.867411 4.796555 -3.0443068 -2.5697966 -1.6233678 1.4647675 0.097234026 -3.2299309 -0.30238613 6.376303 -0.93723935 -0.41651052 -1.1894048 3.783377 0.84284645 -8.047877 -0.4273807 2.1623683 -1.238899 2.571007 -0.8195908 2.1081212 4.8753037 -4.7016354 -0.24014819 -0.7842981 -1.4729993 9.701136 -2.3997107 -0.8071677 -0.049207255 7.910592 5.1881313 7.927093 -1.8678693 -11.670164 -0.4689949 4.729654 -8.484867 12.3298235 6.5538373 -2.8916395 6.1551027 2.7794452 2.6833196 -7.8310785 8.653949 13.724278 2.811602 5.3626914 -0.98455054 10.233682 7.6388392 0.6964028 -1.8793728 1.7945397 4.180317 12.311386 -5.9431543 -3.2311747 11.551875 -7.84921 1.7227471 7.832274 0.65221727 -10.419623 -1.2640332 -0.43111676 3.830625 10.468282 6.7759557 8.347378 -3.6993597 -6.9051085 -0.26048222 -8.178863 -2.3983262 2.9782991 -7.137947 16.535574 4.0660586 -6.619315 -1.6197263 3.4982753 2.6798594 7.7828298 -3.7288508 0.6421466 -0.9799017 6.922708 3.833564 4.1195416 1.0012449 -2.1943028 -0.110303625 -4.151779 -3.3462076 3.7192063 -2.4831553 0.38444397 -3.5211477 1.1109439 -1.8914453 7.0258923 2.3375282 1.5622826 1.5148088 -3.9350836 2.806677 0.67938644 -2.7873425 -2.034483 -0.98760176 -3.0016332 -3.8127387 3.5678992 7.656499 2.3265033 2.0714142 1.8784245 -2.773514 5.143836 6.0435467 1.3142415 1.2422765 -2.7126245 2.3310757 -0.80610055 4.361989 0.4272549 2.7499554 4.3550196 -2.1369126 -2.017065 -6.867873 -4.347777 3.08655 -4.8277965 -6.0580907 -3.1929462 -2.2448027 1.4374025 -2.1236038 -0.55074114 5.300896 -0.185458 0.80147636 -1.4286168 0.4648314 7.623816 -1.559623 -2.540562 -2.5542223 0.66951185 -3.7071714 -3.712163 -0.6015289 5.04957 -1.2548891 1.9160821 -2.0287797 -0.8915181 -1.8122039 4.9695406 3.3036816 0.9752242 0.9231893 1.4369695 5.878727 0.35607475 -10.286888 -2.6979046 -1.8203597 -2.3495479 -2.5074284 0.28688735 1.1545038 0.7936111 -2.81763 2.57634 2.7254934 2.0620437 -0.10424014 0.84988266 3.9727814 5.6124253 -0.4877652 10.414228 4.083404 2.2922258 -5.836116 -0.008296251 3.207697 2.3468366 -4.6721005 -1.8395001 -0.2862319 4.3038077 -6.800884 -0.80951935 -4.512669 3.0404913 -1.3884021 4.878685 -1.8331935 7.5517335 -3.1052697 2.357202 -6.532773 -2.460409 1.2130632 2.140202 3.8052845	5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-) is an organophosphate oxoanion that is the major structure at pH 7.3 of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
71581180	2.4945436 8.028951 3.0732853 -15.448199 1.748996 -12.612633 -4.386996 10.268174 -9.98571 5.0028806 9.700334 -19.167643 -0.49043432 -4.657037 -4.2137733 -6.3694096 -5.660974 6.112475 -18.040655 0.40978864 -14.283425 -9.127557 -1.5904412 -24.241526 -5.456229 14.195092 3.2234464 14.481952 -10.271285 -10.677514 3.8638904 -9.975456 -3.290621 11.640971 13.097119 11.914191 -10.424752 23.332884 -7.475409 14.294688 -4.8869414 -16.629128 -2.256266 -4.048061 -18.67793 -1.071929 -4.7351794 7.8622346 -1.5213637 15.236773 13.030681 7.0735507 9.75815 9.767499 9.846242 -11.78738 6.283115 0.27700305 0.5061051 -6.4153457 -4.4422803 -21.400991 7.280096 22.926838 8.754505 1.6875712 1.7344748 -1.2690642 1.9042653 -2.973612 -1.1520882 0.042797804 -9.697761 9.880622 -6.07113 0.6117079 -3.0716853 9.464704 2.8347926 4.716981 -14.743395 -3.615092 0.6938272 12.726682 5.978859 -4.504106 8.947642 6.9788656 24.268433 -8.277054 3.3327017 8.166487 7.550597 -2.0913572 3.04107 1.9439543 0.33041754 1.7789037 5.5434923 14.945141 10.632011 9.112889 -9.725824 -3.8235004 -12.189181 5.926515 -1.3189422 8.048766 5.1656804 15.562958 -10.05221 5.860298 -14.766716 -2.5629559 4.138598 -4.5795927 -3.3611836 8.784151 11.18766 18.716887 19.364765 9.726261 -15.56134 0.20712547 5.736275 -24.133108 13.694749 22.103497 0.33000246 8.630783 22.439774 -9.552881 -9.20452 8.704155 12.883564 -6.501762 5.539444 4.3906393 26.63803 -3.7917373 -13.907688 0.61925054 1.8800967 10.8941145 21.041641 -28.429415 -8.534383 18.04609 -14.563512 2.1294377 5.3287854 -1.229502 -14.054459 7.803933 -7.5416217 4.986832 11.135457 18.446688 24.98793 -1.1938206 -16.378132 3.1689243 -10.295581 -15.029225 12.488273 3.0031388 13.826975 13.377997 -7.2822814 12.531935 4.5320606 18.742367 -2.1890206 -0.09355627 -6.334785 -3.0425656 26.208033 14.459026 -25.688564 -28.917936 2.3798213 1.4665798 -9.781243 5.0025887 13.693258 8.218773 -2.5979455 1.6425612 11.984616 18.787634 5.8935547 22.808512 -6.097131 -3.324734 -0.26154867 2.8529437 1.5304087 12.882385 8.650477 1.6395068 -10.485917 -0.70511144 7.080348 7.1457324 4.612626 -14.210851 1.2435303 1.263225 2.182241 1.4232206 -3.0150702 -3.334326 6.9177837 -13.851895 -1.9124947 1.318541 -14.057788 -1.1777837 15.381718 -7.706807 -6.320329 9.195507 -7.4129863 8.53098 -32.14986 2.9452999 -9.668881 2.5841212 -14.231048 16.823183 -0.25285053 4.150768 -11.578922 -7.052156 4.3778524 -2.2167947 18.14813 1.7124759 -8.4166765 1.6601107 -2.2830844 -4.9425416 7.166582 -5.058819 10.501295 7.1964593 2.0640855 -5.999436 -8.455068 12.810617 11.801092 -0.05339019 -1.6650532 7.689892 1.1502266 -6.4980836 10.540332 -12.863854 -11.051909 -3.5740306 3.5681603 -10.225471 -1.367 -6.4653573 9.663541 1.4165978 3.0201104 -9.464652 15.289723 -7.4418683 -6.9078603 -8.484909 -1.9514645 3.3687975 6.374072 18.994728 -6.8965464 -7.1498475 11.750232 -6.9934793 -10.37546 -1.103113 -4.880597 -1.5159446 19.29289 6.1265073 -0.073363855 1.0849245 13.148895 10.111918 15.499274 4.268021 13.453116 -5.3240237 3.0597134 -17.155603 7.239409 -0.58897805 8.704618 9.65211	N-(2-hydroxytricosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
5283213	2.7177987 8.863368 -1.4295304 -4.1505547 -1.4629797 -6.945542 -4.602126 2.5019803 -4.6941767 5.770996 5.5782986 -6.1271124 0.21553698 4.739222 0.6342676 -1.647928 5.9852533 2.7853615 -12.402697 4.7878366 -4.2481465 -6.9474983 -2.3074956 -8.82679 -5.3620934 6.0094194 3.0391948 11.53753 -2.803362 -5.504718 -0.17007463 -4.4592805 -0.8163512 7.5895967 11.619109 5.4980693 -1.3779378 7.8777094 -3.5524695 3.3622303 -1.844003 -4.402112 1.8610003 -0.3837458 -8.412796 0.41508386 0.031753317 1.8441559 -1.1756344 6.1631 6.684935 2.1080027 6.5644984 4.444618 2.629873 -2.2941592 0.27401164 0.9228575 0.18475148 -4.055045 0.65375364 -8.483698 0.19179541 10.733718 1.2318531 -1.7633512 2.2714202 1.7162328 2.8030229 -6.922791 2.4752107 1.7816566 -5.2920933 1.4776732 0.65614873 -0.01918535 -5.2252817 8.571574 3.0972216 1.8651474 -5.3219213 -2.578338 2.3437762 7.3136387 2.0514176 -3.0132911 0.06678194 -0.45464274 9.71781 -7.370357 2.001969 2.7090409 5.198949 -1.0975577 -1.9360058 1.6010064 -1.2910547 0.12802704 0.72198296 0.23217261 3.650496 -0.82909876 -6.7171364 -2.919342 -0.69539964 5.057149 -3.2201438 1.4700962 1.3641074 7.3734317 -6.7285757 -0.6156584 -6.995238 -3.266239 2.056785 -2.1949582 -4.032338 5.628546 5.787754 7.8249254 9.176176 2.455752 -2.616308 -0.82100916 6.6032476 -13.981252 8.920256 9.831005 -6.1639533 6.745468 8.487085 -2.8787935 -5.7507 2.4379761 9.547074 -1.9617615 4.0179667 2.3045008 11.273366 4.5818515 -2.1825984 0.2711885 1.1049438 6.655559 8.3120165 -10.30426 -4.3985486 8.238693 -7.152904 0.59014136 1.0536897 -1.4503989 -10.4098215 2.4963725 -2.4170277 0.5169051 5.230313 7.4321337 11.875652 -4.682734 -11.610037 4.522032 -2.9322915 -5.361048 3.6842065 -1.4723784 8.167511 7.4866858 -5.2714524 3.3581893 0.053739198 8.388849 0.8957896 1.1035268 -1.6978202 0.35226452 9.979932 5.7301383 -5.9854326 -3.9470396 0.88613856 1.001223 -8.733782 1.3785826 6.788154 1.9588603 -2.832653 -2.481112 4.809996 6.117244 3.8725486 9.789892 1.2140682 -2.1103709 0.8345619 5.5092564 5.579319 3.7384186 4.356979 1.7753625 -0.31867704 -0.49993333 2.9176953 2.9185736 3.363271 -2.6830142 0.6968835 -3.861337 2.2951012 -0.3042236 0.6589646 2.0656583 4.269759 -7.9497375 3.0651507 -0.5898512 -1.7952834 -5.4095526 3.390928 -4.1674366 -1.3286701 3.9857426 -3.9393318 5.817183 -12.124355 0.3800094 -6.948317 1.5621424 -4.646851 3.2420897 3.5666947 0.3582147 -0.4341501 -2.829102 1.1242018 -0.8837203 8.509537 -1.6005569 -6.34602 -5.702887 -2.8342168 -2.7441447 -0.21108475 -2.206837 3.600566 1.7205346 -1.3759532 -1.2201555 -4.0273724 4.236304 8.47366 1.2781252 -2.9407768 3.9004576 3.0374997 -3.1202466 9.594181 -4.5840206 -7.1995773 -2.6380522 1.6189454 -5.091749 -3.6774712 -2.7710824 1.2271231 1.5194995 6.4640274 -3.9958117 7.3633447 -2.4571097 -3.3993022 -1.1399167 0.11077112 1.9482447 2.7594614 9.026985 -1.486287 -1.9146172 4.099717 -4.9446445 -7.735262 2.2264493 -1.0136403 1.2743679 6.448571 1.1069974 -2.1562462 -2.4901667 8.240463 5.2336206 3.721137 -1.3298696 8.678158 -1.7515297 0.9050351 -6.6555443 4.023208 -1.0221268 3.5579553 3.6880124	8-epi-prostaglandin E2 is a prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has a role as a rat metabolite, a bronchoconstrictor agent, a vasoconstrictor agent and a human metabolite. It is a cyclic ketone, a secondary alcohol, a prostanoid and a diol. It derives from a prostaglandin E2.
118797950	4.352623 7.9325447 3.9871223 -16.690796 2.757501 -10.335218 -5.8811607 10.612097 -12.172016 6.313013 11.369117 -16.924955 2.117412 -5.2900405 -3.1664505 -7.881455 -3.7831383 9.526692 -18.37689 -0.63103867 -12.090417 -7.7158356 -0.6721396 -25.22762 -5.729211 15.168367 2.6829593 16.66472 -11.3921585 -10.12376 3.618745 -10.77471 -3.1684597 11.418354 14.753415 11.930352 -10.457424 25.242306 -5.4597735 13.834806 -3.4392626 -18.916166 -1.6206713 -3.6855838 -19.259884 -0.9623784 -5.5946765 7.615377 -1.807324 14.561459 13.213171 7.613426 11.2441635 10.476477 9.010802 -13.8357315 3.8715758 -0.38891697 1.4262037 -7.223012 -3.9490602 -21.699228 4.3413677 24.545252 11.165786 1.4835981 0.24534471 -1.8250327 4.8505387 -4.8380327 -1.3358557 -2.856126 -9.283416 10.26594 -5.00174 1.3075666 -2.7589352 11.485665 2.4922385 3.552195 -14.63529 -2.1710138 1.2829242 14.673847 5.07638 -2.0537677 6.900674 5.0320945 24.90651 -10.512973 5.2278123 11.538401 9.825825 -2.981748 2.175236 0.09011176 0.996067 1.84455 7.7205796 15.222171 10.398402 9.168238 -9.821274 -2.000402 -15.03484 9.156458 1.3466094 5.878689 6.6783695 17.031319 -10.444402 8.792884 -16.290922 -3.889686 2.945063 -2.843352 -4.74134 9.390186 11.726201 19.955019 22.427197 8.390775 -13.281544 0.6959264 8.536144 -28.056684 14.370502 22.019594 1.2527981 10.750506 23.019258 -12.764826 -8.169224 8.515502 12.8327465 -6.8239303 7.865388 4.7118173 26.554476 -2.7386441 -13.210455 2.4639027 2.377058 10.428529 20.881845 -30.04403 -9.942021 20.368969 -16.322021 2.0567644 5.1526175 -1.5559506 -14.090009 7.3886886 -9.652058 5.1172833 10.2655525 20.102253 27.877045 -1.6566167 -18.307785 4.6051145 -10.6675825 -15.53649 14.438675 3.3733811 11.85469 17.386906 -8.567565 13.400391 6.0830956 18.710867 -3.7775483 1.180907 -6.544008 -2.3234692 27.109184 12.073703 -25.634438 -27.847559 2.3789663 3.0939507 -9.923778 3.959307 14.792183 9.427543 -3.9262407 0.96195865 11.13834 18.883734 5.401204 24.70915 -6.7047863 -2.804019 -0.06979957 2.9155016 2.07934 13.062913 10.833241 2.9674585 -10.684353 -1.6709414 7.306535 7.2106786 3.7695107 -15.503955 1.4983389 -0.28705072 1.6373423 0.490241 -6.808608 -2.0270782 9.7947855 -17.245258 -0.25026184 -0.5872907 -12.855675 -3.4896216 15.888084 -7.459925 -6.5437555 11.172671 -9.466966 9.1747 -34.723507 4.778842 -10.869884 1.2650405 -13.204769 16.590984 -0.3365962 2.8895967 -10.830461 -8.820848 3.7108922 -0.57148683 20.411274 1.0684146 -9.10637 1.2834135 -2.877984 -6.2021704 7.818185 -6.038895 8.161055 8.586713 2.9261348 -6.557482 -8.963974 15.205255 11.8787365 -1.1462358 -1.4158952 5.3643036 2.8324912 -8.126545 12.055595 -12.710132 -13.423637 -7.3107877 3.5400825 -10.765289 -1.8780636 -7.6614046 11.41056 0.54801285 3.5979884 -10.940055 15.962132 -6.6999917 -9.5073 -8.782199 0.7243215 3.6726584 2.8109252 21.201628 -7.200067 -6.129409 14.420612 -8.341975 -11.179093 0.10958287 -5.138266 -1.871297 18.489769 8.35795 1.2071784 -0.5350071 13.50491 11.593195 16.549667 5.131567 11.99638 -2.4082744 5.2087317 -14.846813 9.587654 -0.15078223 7.903357 9.243856	N-hexacosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d43:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a hexacosanoic acid.
18430	0.79758304 -0.40353978 -0.97838724 -0.27554756 -0.9630819 0.18762805 -0.55544496 1.2641209 0.30955148 1.5958275 0.084886774 -0.95589435 -0.34552696 0.70205486 0.050687626 0.016874507 1.2811044 -0.018715024 -2.3412025 0.67962104 -1.4470732 -0.7546282 -2.2881508 -1.1227478 -1.7998487 0.14443323 -1.3788104 2.459356 0.29435146 -0.22911918 1.5015422 -0.39656582 1.1068833 1.3741994 2.0954182 -0.6341945 -0.3367965 0.40422076 -0.8795179 -0.87031364 -1.8749149 -0.097033 0.4307903 0.17238125 -0.51969934 -0.9096116 1.702621 -0.35509443 -0.744562 1.7262609 0.70940554 -1.2078327 0.9585724 1.2614421 0.3333918 0.44910234 -0.5072803 0.4522819 -0.2922128 -0.16692543 0.30030918 -1.4385872 -0.16035269 1.2991052 0.33234715 -0.5131626 1.2665691 -0.13411349 1.0082012 -0.46965423 -0.75962096 0.008463144 -0.5256585 0.51621264 0.45507142 -0.6700818 -0.708869 1.7496052 1.347774 -0.15502688 -1.6136746 -0.37000683 -0.021595635 0.5088383 -0.24574052 -1.2493501 0.8465059 -0.39323074 2.419376 -1.1756012 0.32867485 -0.3150767 -0.18634129 -0.943094 -1.5650005 0.6290773 -0.08555685 -1.1078172 0.7176066 -0.14038473 1.0543109 -0.60370034 -1.3909762 -0.75475514 1.4443796 1.0019507 -0.02247703 -0.24088766 -0.14718497 1.7402763 -0.6873845 0.55182815 -0.028716585 0.05405026 2.4450066 -0.64831287 -0.7711616 0.15785244 2.2719617 1.2436736 0.5039077 0.5035955 -1.4507668 -0.503852 1.0182974 -2.6757667 1.410231 1.6092942 -0.884089 0.969178 0.30590695 -1.2299235 -2.1675296 1.1070274 1.7212212 0.7614476 1.61592 0.06544669 1.5549612 0.90856385 0.021927573 0.4217957 0.2974604 1.132117 0.77680254 -1.129782 -1.0557699 2.8875277 -1.9475876 -0.2790571 -0.005946383 -0.44094267 -0.80694383 0.13394082 -0.25974488 0.33217624 1.7659222 1.0729747 0.8161557 -0.23577075 -1.3201061 -0.8808186 -1.0775917 -0.9726721 -0.22354305 -0.72775114 2.433167 1.4996078 -0.5927702 -0.26401794 0.5980073 1.1727794 0.9754949 -1.3794619 -0.35267437 -0.7056914 0.58617824 0.37267095 -1.268417 0.040481467 -0.51589525 0.094126254 -1.2976378 -0.1483961 0.9150295 0.68877244 0.95517194 -0.54913783 0.3262546 0.09332018 1.2596264 0.44238392 -0.1107554 0.7694207 -0.439221 0.59296244 0.03097272 -0.17872341 0.8829035 0.26710936 -0.121319786 -0.21020469 1.2043099 1.996272 0.7079531 -0.5697585 -0.30233204 -0.74080735 -1.0140204 0.39066818 -0.7465218 -0.34418523 0.085871935 -0.9450448 0.51575273 0.66173625 0.8737025 -0.4681515 -0.17916691 -0.021647632 1.589219 -1.4979767 -0.9213549 0.80969054 -1.2727087 -0.28181678 -0.8614623 -0.5390756 0.15962295 -0.5297481 0.45573163 -0.35426667 0.88585067 1.2316055 0.24184674 0.058654718 0.604538 1.3946595 -0.97937006 -0.13968961 0.37283325 -2.2697861 -1.2363272 0.79774535 1.1383007 0.2788018 1.4683172 0.02595365 -1.2743456 -0.27839756 1.1918048 0.62783235 1.2729225 0.7540145 -0.6106214 0.81012994 1.2041498 -3.1039264 -0.57734627 -0.5939082 -1.0153129 0.053724855 -0.09966583 -0.4177908 -0.7586663 -1.0505048 -0.33479148 -0.42253688 1.4455445 0.67830104 -0.01148206 -0.89112896 0.5062684 0.88455105 3.0369294 0.1500963 0.583967 -0.26321185 -1.1690104 0.084607065 -1.3423185 -1.2466223 -1.2743475 0.6123798 0.7385403 -1.9069717 -2.0539272 -1.4193366 1.4950167 0.4832769 0.62374437 -0.68467367 2.6836896 -1.0818876 1.3258235 -2.3482516 0.68276626 -0.30175784 -0.023840763 0.6825526	Epibromohydrin is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has a role as a mutagen. It is an epoxide and an organobromine compound. It derives from a 1,2-epoxypropane.
126041	0.84167224 2.4516544 -2.3502922 -0.35310957 -2.221972 -1.1252412 -0.50685006 0.034846127 -0.08018336 0.5109835 -0.090965495 -1.1701264 0.05496785 1.1598364 -0.53962564 -0.14162517 1.5918903 0.5070025 -1.8495615 2.492103 -2.3101354 -1.270302 -1.3754352 -1.9518712 -2.2770045 0.86349154 -0.49387404 1.9745413 -0.5838616 -0.9186856 -0.26918948 1.4127738 1.9994218 3.6726408 2.6784174 1.6336316 -0.4656371 -0.22232054 1.1057658 0.2722333 -0.7104138 1.5238662 0.58050334 -0.49370497 -0.88993776 -0.23740228 1.4094532 -0.2349352 -0.4285066 1.1990983 1.2281886 -1.163067 0.6238188 1.9152266 1.2777181 1.5597113 0.26601052 0.23891881 -1.4563228 -0.10671672 1.0399152 -0.8093584 0.5614061 2.5257328 -2.577011 0.37739152 0.330194 2.4678912 0.08386123 -0.3306957 0.17136936 2.563514 -2.649763 -3.3388143 0.3842065 -2.4046636 -2.3087533 2.5708537 3.031272 2.377607 -0.43458387 -2.2177374 0.9125763 3.275163 1.2059869 -1.4376513 0.38403964 -0.34722292 2.9798331 -2.066471 -0.80035806 -1.1546133 -0.8036957 1.5367041 -1.6529436 2.334002 -0.23335765 -0.5624001 -0.965559 -0.50947773 0.77672684 -3.9452164 -2.8561342 -0.8220374 3.044626 -0.10144813 -1.6731738 -1.430398 -1.4135671 2.941209 -1.0306093 -0.25071707 -0.64135915 -0.9891402 2.0544922 -2.670349 0.9347967 0.80163074 1.5648273 2.4824817 0.35993543 -0.06836195 -2.5100238 -1.7443378 3.02687 -3.0635326 5.369292 1.1449775 -0.71136755 2.8415935 1.687222 -0.19066292 -4.2514315 1.953537 4.8014126 0.7464186 2.103307 0.2318694 4.282342 3.1063747 -0.71888506 -1.3074292 -0.33070067 2.678184 2.188544 -2.5305197 -2.4965694 3.5058413 -2.0854778 0.9730437 -0.1646701 -0.04810576 -3.5171678 -0.042993948 0.69316477 -1.3176773 4.018373 1.0474118 1.4711016 -3.1047895 -2.7663362 0.19469325 -3.7492826 -0.007228516 -0.97645843 -2.835348 5.1641994 2.3108993 -1.273314 -0.97598463 -1.1281466 -0.18249318 2.313944 -0.53716207 0.19269428 -0.9912388 1.1332941 3.401108 -0.40219423 1.324246 0.6963527 0.23631047 -2.5388684 -0.4052498 1.9307818 -0.85378456 -1.1632602 0.8557664 1.0641273 0.084881626 4.240038 2.3010602 1.6267706 -1.617305 -1.1353798 0.06764446 1.5118326 -0.5807894 0.44962367 -0.34610286 0.64952147 -1.1327616 1.8652309 3.1977804 -0.4648635 1.8026536 1.146164 -0.51481587 0.6300539 2.3878388 1.0660043 2.1404307 1.4608748 0.2236342 4.3413916 1.387399 -0.3458369 -1.5652262 -0.7530797 0.90546584 2.16798 -3.516276 -1.9188844 -0.15162948 -2.4861934 -2.261205 0.7648272 -1.0735422 -0.39703768 -0.3237424 -0.9275505 1.7015073 0.90304935 -0.9306239 1.0897708 1.3280978 0.4222046 0.97507894 0.690785 -0.52623403 0.33651412 -2.6649275 -2.6305246 1.2101002 -1.9396977 -2.5456054 1.8245833 1.0915464 -1.5347047 -0.8316148 2.689451 0.82377815 0.22314814 1.043392 -0.50671023 1.8347529 2.8168118 -2.707122 0.44706264 -1.8056066 -2.1316044 -0.7001395 -2.9059508 1.1616307 -3.4263318 -0.8251461 0.4346269 -0.42021 2.1503522 0.7686938 -1.3034433 1.1655774 0.7434745 1.9395692 2.2118783 -2.5685742 -0.11164948 -0.23468643 -1.3762542 -1.6691214 -2.8860583 -1.4382493 0.20532453 0.98190975 1.1877913 -3.27492 -1.762476 0.69730604 2.2607377 -0.19147357 1.8456776 -2.6410117 3.191474 -1.3511298 -0.27980307 -3.274393 0.97285473 -0.7957449 0.9284675 1.0336841	Ectoine is a carboxamidine heterocycle obtained by formal condensation of (2S)-2,4-diaminobutanoic acid with acetic acid. It has a role as an osmolyte. It is a carboxamidine, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of an ectoinate. It is a tautomer of an ectoine zwitterion.
70678827	2.2900662 2.2168007 1.0103099 -5.271153 2.8400736 -3.385495 -1.9408808 5.3505735 -4.7244854 2.6945138 3.848599 -7.1726933 0.8799263 -3.831326 -2.6749296 -3.4097652 -1.2392942 4.001052 -6.7037754 -0.73124695 -4.2480993 -3.7597885 -0.3349505 -10.599754 -1.0070341 6.7634087 0.36127993 6.228119 -4.658028 -4.366168 0.7628127 -4.2461596 0.020223815 4.8461776 4.341937 4.41753 -4.566558 11.447488 -1.6649442 6.8531356 -2.064787 -7.1087236 -0.04578641 -1.3774812 -8.52884 -0.11012556 -2.4610906 2.619203 -0.6173223 5.268726 4.379446 2.8028584 4.036991 4.6530347 2.812412 -5.491016 2.3257787 -1.9318458 0.85960215 -2.6839595 -2.2640479 -8.05672 2.032773 9.629415 4.2770367 0.38837907 -0.9166963 -0.3109094 2.0897717 -0.89339626 -0.32719144 -1.1868633 -3.931314 4.5721483 -1.4266492 0.13805144 -0.60365355 4.276678 1.2315644 1.7509598 -5.8924675 -1.982784 0.063919865 6.154881 2.094946 -0.52038765 2.6394458 2.6224647 9.541865 -4.5451894 1.5124286 6.185212 3.5748765 -0.078220606 0.034910947 -0.93957055 1.1794984 -0.6840817 4.124187 6.376874 4.161353 3.8038056 -3.6372578 -0.4487914 -6.8723826 4.0131497 1.8616768 0.5203668 3.006554 7.521571 -3.894723 4.7334485 -6.6491885 -0.9006245 1.5160983 -1.2120992 0.09596267 3.112707 4.3994718 7.7249293 8.78618 3.0786858 -6.262836 -0.73415315 2.5343633 -10.945718 5.743715 7.746393 1.5635611 4.895131 9.673744 -5.8813424 -3.0212975 4.137735 5.422074 -1.9349272 3.5134284 2.7334056 10.949996 -0.019134179 -4.995606 1.1444254 0.115765 4.2261944 8.178985 -11.869569 -4.897347 9.382494 -6.871297 1.7250489 3.015601 0.70530385 -4.316036 2.0006108 -5.0829763 3.4213936 5.638063 8.017216 11.192807 -0.8295593 -8.01117 1.4258884 -5.185494 -6.2364144 5.9659257 0.32507205 4.8225665 7.5554175 -3.6477451 5.5643964 2.9650524 6.574884 -0.47580683 0.7586576 -1.6624144 -1.0294516 10.959481 4.2469125 -10.596867 -11.142253 1.9284486 0.9487645 -3.8694088 0.51813424 7.0955687 4.3001595 -1.9349182 0.42104742 3.7927074 7.349138 3.0179255 9.703944 -2.380348 -0.78216904 -1.5382915 1.2143718 0.33664665 5.9769764 4.2491655 0.70781237 -6.288068 -1.8412825 3.1938052 2.8716793 1.3415445 -6.3196473 0.6002865 1.1223264 -0.112964466 1.1069976 -3.6039603 -0.660987 4.537529 -7.4946394 0.59160596 -0.6944526 -6.3276434 -2.337917 5.9984007 -2.7273057 -2.4816594 5.4107246 -4.472397 3.8814366 -14.729029 1.8534014 -4.1418543 -0.17592204 -5.807081 5.6667614 -0.27003223 1.5876198 -5.528844 -3.982389 0.6027102 1.7953264 9.297369 0.45821974 -2.8384168 1.3069125 -0.54568994 -2.0610511 2.5727208 -0.9540083 2.3805668 1.7783295 2.5397038 -1.6843847 -3.0328035 5.6935163 5.0710664 -0.80076146 -1.785422 1.3612435 0.69525146 -2.085168 4.8376794 -6.364462 -4.76442 -4.1334624 1.2523636 -5.1241837 -0.47916293 -3.3339279 5.371024 -0.33056372 1.0643785 -5.395209 5.993433 -2.453465 -4.7658606 -2.420559 2.2494266 2.1361966 0.3303759 7.7364206 -3.7048879 -3.4906504 4.87859 -3.0329764 -4.349199 -1.4959404 -2.074754 -2.5948582 6.357375 2.590708 1.9215608 -0.119910866 4.7461867 3.281192 7.4345512 1.7130268 4.507272 0.28447348 2.7613459 -6.7487736 5.105724 -0.25608984 2.9002037 4.904113	1-deoxymethyl-3-dehydrosphinganine is a sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxymethyl-3-dehydrosphinganine(1+).
442440	-3.0902123 3.8132994 -0.34098607 -3.9384649 0.35695603 -8.021469 -5.5313754 1.8397605 -2.9870086 1.5216438 7.1297574 -7.942999 2.1423755 8.894753 4.6493483 -0.8312082 2.1160748 0.61935985 -10.809628 5.645482 -4.829608 -3.7987192 0.813632 -7.8147855 -0.19280219 -1.0554686 -0.1598942 8.378322 -3.3771684 -3.0674696 0.860464 -2.5153756 2.9200578 3.4746912 -0.16663367 4.481969 1.3045963 2.7601976 0.042656183 0.8984767 -2.023291 2.633612 0.27520534 -6.042143 -0.38401142 -5.0344 6.3868356 -3.833127 -0.08463286 5.3279157 7.1490803 0.35558152 2.8923044 3.7130852 -0.49183273 0.12306333 -3.1677406 -4.283739 -3.8785954 -1.0464684 -3.5965197 -1.8897822 -2.0945358 3.373433 -0.41714245 -0.31731895 1.4414234 -0.7275943 -0.20186406 4.2439775 1.055334 2.0078611 -1.7137508 2.8405662 -2.8747892 -1.8786287 -6.2514973 6.571641 5.896186 7.348263 -0.07084747 -4.149982 0.4713534 -0.806783 0.9581402 -2.5420692 -0.09026912 -2.0519705 9.465149 -1.9498367 -1.5054343 -5.466048 0.34634882 1.154611 2.6994994 1.5625458 1.9175864 0.20046465 -5.5502033 -0.28423855 -0.21732932 -3.5967233 -6.2695055 -4.2152953 3.7933016 2.0227053 -0.784318 -5.794826 1.5857072 2.2663984 -3.302169 -5.1640725 -5.8065877 -0.8210412 5.5886765 -2.4252665 3.5433357 1.334943 1.591954 3.950507 2.5110717 -0.14462797 -4.6204243 -0.77556 7.296801 -7.280999 5.3827605 6.7151136 -1.8041533 0.76701254 5.898906 1.3798462 -7.969623 1.9696463 6.8288565 3.846722 -3.166541 -3.0553317 3.8867395 4.055721 -3.404706 -0.63408065 -1.9857532 3.5605805 10.379332 -9.428313 -0.59410405 0.36969036 -5.03683 2.943524 7.7539687 -3.8049035 -12.096802 2.7066247 -1.6680437 2.2227893 5.3729186 1.0212069 2.1620734 -6.576274 -4.3600583 -0.035206847 -1.747674 -3.3401408 7.7475657 -3.5445576 10.977066 5.0966177 -4.424146 -2.8889701 0.51411504 2.5596933 5.093434 -1.2095529 2.3332727 -3.6913288 6.2620306 2.1972506 -6.9154468 -2.452125 6.751349 -0.7962463 -7.3432245 -1.5697795 4.992724 -0.8767104 -7.3720813 2.9689038 -0.42400637 2.1268086 5.110269 -0.72453624 0.7902038 -2.8548846 -4.736777 -1.0802917 2.9889421 -0.6604196 -0.3105554 -1.2372631 0.23101205 -7.040624 1.9874547 2.4806256 0.9091045 -0.106763 -1.1674886 -0.07358146 6.32007 3.4485688 -1.4776566 4.614613 1.3535584 0.2488933 3.8398314 2.0812435 -4.6340494 3.8865287 1.4278553 -3.668293 2.9535956 -6.800009 -6.294539 -0.5994172 -8.334616 0.35185802 6.0063057 -0.7326829 -0.48739383 -2.0550063 3.2670667 9.771799 -0.124637485 -3.9303837 -1.3735621 0.62514305 -1.9339297 -0.048584014 -0.42067748 -1.0293455 0.28765327 -2.836861 -0.9621314 -0.68622005 1.0471047 -2.7912254 2.428969 -0.6343551 -4.14462 2.375779 0.57582766 5.3474054 4.0802965 0.43831715 -4.8149924 -0.7741451 2.3697925 -5.012038 1.1741965 -4.101778 -1.2391119 -4.6149397 -4.8389406 2.4392679 -5.4520593 -0.2438964 -1.3175766 1.5564258 1.5395036 2.712019 2.9694626 -3.317333 -0.13489737 7.659759 10.3540745 -3.851604 3.342707 4.7569814 1.6535776 -0.213447 -8.42202 -6.724301 -6.9664893 7.2399726 6.2444844 -3.0768914 4.5029087 -0.39554685 5.8533783 -0.16254053 2.8662128 1.7710423 7.500307 -3.996943 1.4167899 -4.5245934 1.0153103 -0.8170346 2.0041342 5.6047196	Odoratol is a member of the class of dihydrochalcones that is dihydrochalcone substituted by a hydroxy group at position 2', methoxy groups at positions 4 and 4' and a hydroxy group at position alpha- to the ketonic group. It has a role as a plant metabolite. It is a member of dihydrochalcones, a monomethoxybenzene, a member of phenols, a diol and a secondary alpha-hydroxy ketone.
146170793	-1.3940946 9.2666235 -3.113714 -3.4155402 -3.579307 -4.570701 -6.916144 4.1273885 0.09549214 0.06585998 6.117392 -9.815438 -0.3473026 13.135067 0.5251825 -2.3756797 0.050504223 0.5336374 -14.350635 4.200906 -7.067892 -4.57062 -2.9793978 -4.940598 -5.1935015 0.5941256 0.036898583 5.8971243 -2.8179653 -6.9324293 2.057988 -2.0396683 1.1546739 6.963544 5.687557 6.690416 1.0143586 1.8530337 -2.9928925 0.3210906 -0.7638443 -0.0685915 -1.8944459 -4.0903654 -4.801195 1.2455105 4.828602 0.88818103 0.8985021 2.8227317 6.8432693 0.13107263 1.5700879 5.1297355 0.38601094 -1.9519114 3.280051 -2.623154 -3.7657428 -2.662354 -2.4171107 -3.9084253 3.2431774 4.2131143 -3.167768 -0.8603086 2.190014 3.8797314 -3.203111 1.5607915 2.137069 3.094081 -4.549614 -3.0483966 -3.8515375 0.89699423 -3.9842577 5.3878717 5.8278055 6.976609 -2.2237062 -4.680725 4.3347497 4.516964 -1.0036547 -1.7374333 4.442608 2.3931074 8.296211 -5.048078 -4.5759053 -5.1836495 1.3320482 -0.29691815 0.005188875 6.678808 0.120407134 1.944851 -3.2690911 2.552405 -0.3454765 -3.3600907 -6.381996 -3.0824 4.3493323 -3.5551558 -0.585659 4.2891207 -1.9897714 2.6349535 -2.6630871 -5.889924 -5.2935514 -3.9870198 6.7118225 -2.1286135 0.069428176 2.7909462 4.2580853 6.6403003 3.3409817 0.29987705 -10.297884 -0.5207649 4.6018405 -4.0560403 9.683086 5.652168 -0.44306594 3.0080283 6.4421363 1.5716008 -9.289354 1.6172771 11.521276 -0.36942738 1.1553192 -0.03979154 8.897354 6.5540504 -1.776946 -3.4562693 -2.183267 6.2248306 7.765748 -5.785661 -2.5014117 4.9412227 -4.740074 -1.2693228 4.335907 -0.16620813 -15.023633 1.9787462 -0.014709383 -2.4182014 6.1960773 3.7811594 2.591687 -6.8372126 -1.0844641 0.86459374 -7.9508033 -4.240274 3.80136 -5.3920355 9.737808 2.2686076 0.67005247 0.66437364 -1.701231 0.39096367 5.343349 -4.0360713 -0.687664 -1.2844135 5.9327745 4.1982303 -0.7466448 -1.2287953 0.45220342 -2.1780725 -3.1010637 0.8353419 4.707902 -3.0004323 -1.8520966 4.9547205 1.8200308 0.22149527 7.1141996 3.5479732 -0.8397697 -4.0896864 -0.644486 0.16253263 -1.0218287 -2.3147888 -1.1971838 -2.0535786 3.1483161 -2.1835337 1.2220885 2.8748312 1.5510609 4.16605 0.8248788 -3.8496068 6.6811132 1.0574722 6.4466934 4.117698 3.4419188 8.379963 2.6398363 4.088638 0.1470848 5.519991 -1.0161631 -1.6254854 -0.731252 -10.357348 -3.5022418 -0.94404566 -8.401489 -2.0631702 3.1120489 -4.690088 -1.2531333 -2.1543374 -1.7428125 5.59197 0.3261882 -1.7109927 2.7424138 -2.7916522 1.5049957 1.3564315 2.085347 -1.5628436 0.2968716 -6.431431 -3.81981 -2.0983384 5.4574347 0.34952298 3.0617766 0.6957697 -2.056654 1.1669137 6.881935 2.533439 4.305937 3.6382804 -3.3126655 -0.69974613 2.6581712 -3.2924042 -1.3654855 -2.150553 2.0514526 -3.455202 -5.8687687 4.4771714 -3.5800848 2.813447 0.93272644 -0.27184287 2.5854318 0.085720256 3.724105 -0.44535086 -2.9699228 2.3065455 9.541438 0.9443154 3.3447793 -0.8248699 0.0653882 -1.4774303 -2.4797776 -1.9697034 -0.67901736 5.0198007 7.489848 -1.6713814 -2.870902 1.2374978 4.34501 0.0018001497 1.5014423 0.49317986 8.259396 -8.676463 -1.0237383 -5.8488226 -2.3240268 2.1987658 0.45092916 1.6967664	8-(1,5-dideoxy-1-D-ribityl)-7-methyllumazine is a pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
25231267	-1.1975569 3.2263713 -4.473237 -2.274025 -3.6273022 -8.75827 -6.787997 0.91955835 0.49820027 5.214807 10.644851 -9.999669 1.2167572 16.661638 10.148022 -2.1804926 10.095371 0.18705866 -15.723226 3.2346568 -2.1662126 -10.699201 -1.5633827 -5.2017255 -0.68296987 -0.108518735 0.17185466 16.096336 -1.8248849 -4.3317676 1.2306958 -2.364262 5.435109 5.9284005 4.400788 3.774034 0.86212367 3.8412127 -0.12689362 -6.703531 0.6093523 2.9173462 2.6962202 -12.813381 2.6582394 -6.176107 7.728776 -6.4839478 3.551124 8.053017 8.099985 -4.5667696 8.547216 7.2480288 0.29057226 6.3758473 -8.6137495 -3.6536782 -4.0124164 -3.4701543 2.5125744 -4.3064704 -5.620803 7.0470376 -2.5121925 -4.7087507 5.1020074 4.889618 0.2500975 4.171915 2.710974 -1.430294 -5.2490907 0.4664896 0.4881052 -5.549214 -8.296052 12.866512 10.617307 6.815656 0.48306766 -4.183225 -1.6345935 2.404945 3.4422843 -4.154727 -1.8804157 -8.106832 11.805949 -4.044921 -0.39812434 -4.59852 1.5533628 -1.5890868 2.5030067 4.5438128 2.898718 3.0409706 -4.4934893 -3.1970472 0.72518253 -13.488129 -10.380115 -2.7968483 5.8626046 5.540142 -1.0502664 -7.367597 2.7797782 0.88737214 -5.977252 -1.0234568 -5.64486 -2.5027754 8.325414 -5.848008 0.684609 -2.352814 5.1465187 11.125261 7.4538255 0.93314576 -1.22438 -0.46339846 11.257219 -13.897513 10.07545 5.409439 -6.9940557 7.53852 3.8485184 1.1922787 -12.7021675 1.8358449 15.886449 7.955112 -1.213339 0.54450107 7.6922927 13.597803 -7.418011 -2.715161 -3.0566385 6.8176546 9.511401 -12.743333 -4.3609867 -1.2428912 -9.898579 1.2652946 4.52801 -5.039288 -19.969276 5.3352437 -1.7742152 0.5069084 7.9362335 3.080738 2.9342632 -10.134548 -6.848675 2.9329083 -1.1586636 -6.8510976 7.0040894 -1.9062047 11.163459 8.983886 -7.4362135 -6.5561748 0.43174 7.9321246 5.661752 -0.9532387 -0.67357767 -3.5867603 4.540538 5.701306 -4.7899246 4.381004 3.651515 -0.42021078 -12.921544 -6.7488823 6.0691347 -2.7339277 -11.215414 5.749267 1.5550663 3.0378957 3.2513022 1.6883694 2.349503 0.111743346 -3.857315 -0.7119989 8.839098 -3.9451003 0.3605584 1.6408134 3.729459 -8.593747 3.8070884 6.2935934 -1.3715147 0.7284851 0.07504309 -5.2885494 4.862445 1.2444808 -4.583819 8.494519 0.29306406 -7.445997 6.0047846 0.49139434 1.1923999 3.5366116 -0.2208503 -2.6347153 5.9377756 -8.707587 -7.060115 0.10419555 -7.308682 -3.071203 5.839886 -2.3530798 3.8879404 -3.0586627 7.282641 10.471855 4.433434 -5.8767276 -1.5777273 0.40529096 -1.6598326 -1.0969954 -2.7771032 -9.493359 -0.5201289 -5.517052 -8.109322 -0.24235079 -1.392925 -1.5782785 3.553187 0.99970275 -4.549184 -1.1801025 1.9088111 8.850053 3.510411 1.8764607 -2.9192388 -0.59306514 5.4101605 -7.288224 0.9032005 -6.392945 -2.7702415 -8.313195 -7.692753 4.321149 -10.1122265 1.7625334 0.85715663 1.5624472 2.3380432 4.254984 4.0671053 -6.079019 0.66727275 14.183592 9.487187 -3.0066261 5.0185676 9.442789 2.8493977 -2.4354138 -17.569126 -3.5277624 -8.354444 8.619792 8.66524 -6.9084625 -0.44682586 1.1372019 13.202904 4.031969 2.4514847 2.1522226 12.042165 -0.5075652 0.5060203 -8.054351 4.8197784 -3.229249 2.9809072 7.587572	Maackiaflavanone A is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavanone and a monomethoxyflavanone.
6141615	-0.9533758 4.856233 -0.92486453 -1.8764255 0.536174 -4.7485313 -5.1144023 2.7817612 1.6633422 1.687279 2.8801157 -4.553347 1.2747257 5.611414 2.9674904 -0.15255551 1.1407183 0.8143096 -7.99598 2.9157276 -3.4583397 -0.5690416 -2.7019105 -2.6647394 -3.2450745 -1.581305 -1.4905746 3.56979 -0.43569437 -2.8640072 1.7313099 0.51961327 2.011727 2.6496944 3.2141628 1.7091235 1.2496135 2.7285078 3.443695 -1.0131043 -0.63214374 0.96377754 -2.8120391 -2.7017758 -2.0043743 -2.326598 2.2113612 -0.7025296 1.0680474 2.3681128 3.1755743 -1.3083211 1.9980539 3.5431376 1.689844 -2.1055143 0.040191088 -3.5700345 -3.3804407 -2.6282196 -2.4985924 -1.0581017 0.99334 1.8472922 -2.6687725 -0.5401554 -0.5013577 1.5895971 0.4039501 2.7679071 -1.0572174 1.3046165 -3.464931 -1.6385701 -1.655633 1.2540638 -4.949218 3.0097108 2.8659441 5.2910056 -0.14764497 -1.9078076 1.73279 3.5705168 -0.951116 0.70279384 1.4084079 -1.0595953 2.6640317 -3.111246 -2.6920385 -1.8985898 0.680413 -0.10295664 -0.101253256 0.9974587 0.42146048 -0.44556737 -1.568253 -1.9679763 -1.1939633 -1.6881436 -3.2620246 -1.6898069 3.1901155 -1.6145078 2.7282875 -2.759342 -0.41635543 3.208536 -0.8124229 -2.2869446 -3.002617 -2.0133898 4.54141 -1.8370651 3.0475957 2.159061 4.0737715 2.645586 3.3638785 -1.624007 -5.775303 -0.48997673 5.046682 -2.303385 7.8024716 1.2331798 1.2081488 2.8626654 3.4366603 0.9432074 -6.0181184 4.3166428 6.5236077 1.763552 -0.61792105 -3.1543264 5.657753 7.0394344 -0.0796981 -2.084777 -0.50269157 4.110459 4.0758314 -4.314594 -1.7046772 3.2847736 -6.752783 1.286359 3.467561 1.2787786 -8.157503 0.62193954 -0.72472006 -1.6506318 4.416963 1.6588064 3.5774527 -4.8496804 -1.311124 0.58283985 -3.9433477 -1.8463626 2.2310636 -5.847298 6.25674 2.5121527 -1.3750494 -0.38027024 -0.794799 -1.3983694 4.4115834 -2.2274106 2.611319 -1.2967578 0.1264776 -0.22236349 1.002532 -0.26351404 3.1465375 -2.2181864 0.4660555 -1.5497594 5.3456073 -2.5614626 -3.5810869 2.2112048 -1.0013703 -1.1317601 7.592373 0.23546869 -0.94061 -2.4874814 -2.7308915 -1.3634155 -0.42391706 -2.839054 -0.3200279 -2.190011 2.5184474 -3.0497072 2.7682145 2.87227 -0.84030896 3.2776005 1.9843695 -0.6712742 5.230368 4.015681 0.0005189702 4.1251054 3.283567 3.8320458 3.3322597 3.9980853 0.19721064 3.5928006 -0.1345227 -0.08945827 1.6614673 -7.6581235 -3.3014886 -0.030768543 -4.41635 -0.7900399 3.1994739 -3.0990994 1.6516281 -4.026753 -1.520412 4.1864614 -0.9925823 -2.407154 0.53372777 1.9501929 0.85466784 -0.38326493 1.7067127 0.32884 1.4827418 -3.138985 -2.9782746 -0.055439293 0.9246666 -1.327788 1.8544247 0.3119911 -0.8425783 -0.7298504 3.3450973 1.1658944 2.66443 -1.1828872 -2.3904428 1.6945376 0.842719 -5.939214 0.95842624 -2.9307137 -2.3771663 -2.2480738 -2.6623127 2.8956409 -3.1449964 0.049146086 -1.4878778 1.5244558 0.51233035 0.96668565 0.52628565 0.68849695 2.283705 4.254282 6.4756126 -4.1070657 2.8114836 0.18314415 -1.0764091 -0.8877571 -2.269971 -2.065384 -1.7690403 2.4040666 1.8758411 -3.6899588 1.8023396 -1.7171628 0.6459871 -4.548961 3.5326428 0.75578415 2.3687818 -2.9546084 -0.10059349 -2.1245894 0.21954781 0.90983987 0.1612307 2.0947614	Methyl purine-6-carboxylate is a methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is a member of purines and a methyl ester.
11957573	-1.1574936 2.3608112 -0.55300915 -1.3399433 2.6775227 -3.8872998 -5.07851 1.8457371 -3.4191363 3.4071274 1.9652617 -4.246323 2.5571578 2.0530276 2.630207 -1.8182895 -0.42813876 0.8306567 -5.778912 2.8077598 -3.5047245 -0.44735777 -2.5833726 -4.966364 -0.60248435 3.5898235 0.0059608817 4.7822523 -2.982515 -3.6366107 -1.3614253 -0.9090276 0.9544517 2.817449 2.0065365 0.20263167 -0.20220312 2.6888125 1.1058037 1.4071612 -2.1391804 -2.1048307 0.34699535 0.353936 -3.7503774 -1.0460057 2.276378 -1.5007014 -0.91621363 1.3892381 2.1203523 -0.23982549 2.7841887 1.302094 0.6620033 -1.7685797 -0.21640381 -2.377965 -2.4942572 -2.0894399 -0.94745153 -2.411977 1.2594771 2.8500352 -1.8394952 0.45570827 -1.0865028 0.78723305 -1.4400544 0.37461635 0.42015004 3.0606968 -3.0527647 -1.794966 -1.6617026 0.87327 -2.8709924 -0.08457354 1.3761338 4.1947985 0.38323003 0.3691983 -0.37540433 3.3086019 0.28336746 -0.49432623 1.7684449 -0.1337188 1.8470763 -0.35879508 -2.5577786 0.5251124 -0.12080966 0.43835378 -0.6632147 -0.65171444 -1.5066433 -0.42654842 -1.9390069 0.20255345 -0.64233565 1.2757483 -1.2407054 -0.8692149 0.8414608 -1.7945914 2.882707 -1.2405672 -0.41926688 3.2691474 -0.5545788 -2.2734895 -3.0072412 -0.065978125 2.152567 -2.4736075 4.3608956 1.6739181 1.8845572 4.524004 1.336066 -1.0501575 -2.2748563 1.0542479 1.9848372 -3.580599 5.243553 2.8279834 2.272269 1.903304 5.764465 -1.2551405 -3.162564 3.0943348 3.7179267 1.0712923 -1.0303998 -1.6068597 4.8125005 4.671985 -0.47373718 -0.40829816 1.8579949 3.5483658 4.8756003 -4.487464 -1.0102022 2.578014 -5.492874 1.7787912 2.8596704 1.238002 -4.2266912 -1.1956662 -1.8274839 -0.8305437 2.2587664 1.3598117 2.680813 -4.4486446 -2.110275 1.198199 -1.8220963 -3.2136478 2.5015585 -4.2953196 2.8864818 2.630203 -1.2239518 0.139722 -3.1416852 -0.22199559 2.694847 -0.4778307 2.1773975 -1.9154812 2.3347297 1.171119 -1.9847673 -2.7814405 4.1862483 -1.7138766 -1.2994134 -2.3300076 5.043473 -0.5641316 -3.952513 0.526866 0.0889207 1.6715261 8.276514 3.0875823 -1.1674633 -1.2523484 -3.7425895 0.53619605 0.03649786 -0.2736257 1.673053 -1.5151402 1.2445648 -5.9926014 1.4794705 0.8028816 -1.9676515 1.8257648 1.5819004 0.27107763 3.1495183 2.6369374 -0.009645872 3.7067888 2.9038463 0.7564227 4.4581404 1.9108638 -2.2724075 2.312372 -0.23004127 0.27682078 1.6803812 -3.7735794 -3.109531 -0.623678 -5.861222 0.5486791 -0.19852947 -3.3018625 0.046835274 -0.6968829 -1.1341807 2.9095435 -1.3659937 -1.6405687 1.1242136 1.9115207 2.7294304 1.1555121 2.1048322 0.9115958 2.9806263 -1.4542581 -2.9266446 -0.31054494 0.304159 -1.8716414 3.5283806 -0.1568175 -1.8641868 0.65144145 4.1739764 1.3544312 1.0913706 1.2841822 -1.8355415 2.6450984 3.377259 -6.158399 -0.28308457 -2.748025 -0.06789319 -1.8964033 -3.0186481 -0.3922537 -0.7915705 0.53271496 1.8647711 1.1017504 3.2003455 0.97208405 -2.8521156 -0.06453068 2.7274532 4.893895 3.9122412 -2.9876487 1.431823 -0.22548161 -2.0061364 -3.064777 0.23866871 -2.8013878 -2.3045146 0.97147036 3.3955376 -2.288117 0.76123536 -0.32470614 1.1567956 -1.906475 3.8059068 0.56556106 0.9448425 -1.45145 0.5967434 -2.3161616 1.3484952 0.7739998 2.3044884 1.2252749	Imetit dihydrobromide is a hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H4-receptor agonist and a H3-receptor agonist. It contains an imetit(2+).
24755549	-1.891681 5.3333945 -1.424492 -3.5337834 2.718218 -7.099285 -6.8401284 3.1259446 -4.487597 2.094158 5.9694066 -5.6860294 1.8861201 7.167338 4.7282705 -1.8608305 1.0845929 0.95190865 -8.619974 4.1600957 -4.5603333 -1.0693767 1.0288028 -6.568274 0.39041618 -1.2411406 -1.8359287 6.1720114 -2.2709513 -2.9863248 -0.88153297 -0.5047888 2.8155684 2.5441818 -1.4508336 3.4480731 2.8942678 1.4971858 0.57658106 -1.1014472 -2.4882066 3.5857024 1.4344002 -4.1733212 -1.4979403 -3.830954 8.071413 -3.724032 -0.43287876 3.4055889 6.722898 1.1596694 2.6576433 2.3118515 -2.5485244 -0.8817735 -4.367533 -4.731453 -5.3349795 0.50433207 -2.0120277 0.038029306 -1.0209571 0.9867048 -0.64242435 0.746856 -1.7200499 -1.0136015 -1.5421755 3.5222971 0.32091147 2.4141147 -1.5412264 2.0593877 -2.839331 -0.63367045 -4.442568 6.430629 5.016101 5.6539807 3.3517647 -3.153562 1.5946114 -1.6002758 -3.0074012 -0.9567373 1.3312802 -2.393108 7.0634346 -2.0000207 -1.941068 -8.481137 -0.7247515 1.100628 2.0085893 0.6479923 0.14586748 -0.20524976 -6.326016 0.8133013 -3.146535 -3.5874364 -4.662252 -2.0890005 3.199586 1.3872355 0.7237318 -5.207532 1.6577505 0.9889755 -2.5454066 -4.5873003 -4.3783846 -2.1482005 6.685851 -4.0536966 4.007714 1.0129291 1.0281533 4.6248665 1.7335002 -1.4925185 -5.5579815 -2.0910463 9.191196 -5.725422 4.321841 5.799788 0.12270055 0.1943503 4.0413623 0.7620849 -6.883449 0.110466555 5.9920683 4.4119396 -2.8973541 -5.4464345 -0.103072874 4.1174397 -2.3483694 -0.4936272 -0.83172244 4.314674 9.771541 -5.2471995 -0.7984207 0.5767593 -6.303984 2.096706 9.917766 -4.800959 -11.769629 1.8564217 -2.145839 0.8372357 2.528386 -0.29906088 0.4473288 -8.179189 0.27056018 -1.8407276 -3.9384859 -2.1424124 5.7613344 -2.6706448 9.501028 3.3689425 -1.9700167 -4.2831955 -0.13068078 -2.721588 6.5956154 -1.3412379 4.315345 -4.246239 3.5249946 -2.1096244 -5.604742 1.1967404 7.0339174 -0.116897106 -4.8107753 -1.6159128 4.603829 0.41860282 -6.7469497 2.4260561 -3.026929 0.16606234 7.953734 -3.7898881 -1.3452771 -2.5718017 -5.894725 -2.8452442 2.7024202 -0.82432336 -1.4295384 -1.6719846 2.1278584 -9.621422 2.148221 2.3969066 0.45877707 0.9257646 -0.59084374 -1.6443887 7.1117625 3.2740538 -2.0386276 7.2295914 2.0197585 3.5228012 4.87315 2.9566836 -2.5610657 4.1514387 -1.039989 -3.7230442 3.3626008 -10.822619 -7.071432 -4.1406283 -7.3893685 0.7383071 7.3257494 -2.965038 1.5766039 -3.372435 2.00441 9.939169 2.4093804 -3.365172 -3.57674 0.33474678 -2.4351225 1.124736 2.1236591 -0.83277595 0.69168174 -4.9005146 -2.4106212 -0.31009337 -0.83522964 -2.0246363 3.0935392 -0.35328817 -4.1708765 3.164114 0.14475912 6.175542 5.0271854 -1.488257 -5.1909914 0.4951168 2.748626 -4.5263705 0.63817954 -5.9427457 -2.2826023 -2.1823225 -6.143369 4.0159397 -6.697754 -1.150255 -3.8003583 1.5291718 0.23600052 5.271737 2.7480197 -1.9899668 1.2499725 8.034623 10.921249 -4.58262 4.3912435 4.794175 1.063899 -0.5190396 -5.6289964 -8.68095 -5.121266 7.1612024 3.0946271 -2.1892214 5.5321655 -2.1820045 4.0371666 -1.5451127 0.8422272 1.8476865 6.0157156 -2.343485 1.9540782 -3.7027497 0.96219313 0.26766235 -0.06617861 3.3362036	2-phenoxyquinolin-6-ol is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is a monohydroxyquinoline and an aromatic ether.
6951208	-1.7751095 2.8112428 -0.09604317 -2.1406379 0.49815884 -3.4923356 -3.9001467 1.498358 -3.2642965 1.4071199 4.1420627 -3.7419727 1.3389263 3.7471297 2.7936494 0.5299306 -0.2670061 0.4652422 -5.5018206 2.2833242 -3.2417042 -3.1887908 -1.1225549 -4.110223 -0.38527867 1.0929402 -0.50482726 4.155829 -1.8199133 -2.0495079 0.7041787 -2.8515306 0.822247 1.1640497 0.56823653 2.7898781 1.2022479 1.4118828 -1.8104068 0.25289166 -2.501337 -0.75882804 0.581258 -1.8924993 -0.19928429 -1.440554 4.5127883 -1.2266874 -0.3924519 4.0273104 3.7561462 0.8585607 2.0017204 0.14865837 -0.051331073 -0.09334728 -1.1603477 -0.4630893 -1.2382728 -0.023322199 -2.4290926 -1.6936085 0.92006505 1.7209998 0.94559896 0.40501434 0.036351807 -1.8144575 -1.3510505 2.2811143 0.85714525 2.2898781 -0.499663 1.3338377 -1.7788751 -0.70126057 -1.8854235 2.9581392 3.1874301 3.9024355 0.19799735 -0.76185286 1.2108002 -0.5519149 -0.61219895 -2.8721137 2.2714267 -1.0509832 5.696909 0.61984485 -0.6817366 -4.5794983 -0.03436009 0.29656744 1.1417882 2.3809304 -0.45671922 0.78901744 -3.6136365 0.27186626 1.305033 -2.270499 -4.1278057 -2.824806 2.286717 0.4130795 -1.6259925 -0.22225222 1.0280856 -0.09033567 -1.5787184 -4.2199173 -2.421601 -0.12800437 4.4249167 -1.8694983 1.7575681 0.124117166 0.21767163 2.2062964 0.7519149 0.46771145 -3.278959 -0.30117357 3.3344898 -3.7001889 1.8953773 4.021751 -0.74290305 0.3574421 2.8615239 0.74408495 -4.1127214 0.10005395 2.6006 1.2981083 -1.826117 -1.9828223 2.5902832 0.015891358 -2.6823418 -0.08414528 -0.04519225 2.2740512 5.1083527 -5.375705 0.3848803 0.66802627 -4.041163 1.778407 3.383513 -2.4192107 -7.555474 1.641239 -0.19307397 0.88919544 3.1832495 0.957947 -0.13262063 -2.8303056 0.0028921962 0.07836929 -0.84491384 -3.1454802 3.2477288 -0.18667617 4.9333525 2.1267219 -0.33414692 -2.0961719 -0.731588 1.1685864 2.4795456 -0.98461777 0.32484865 -1.4578888 3.141342 0.80502874 -4.387747 -2.4671571 2.982666 -0.89291346 -3.457729 -0.8256775 2.2608647 -0.095186256 -2.865304 1.1708332 0.39107347 1.5803097 2.7241092 1.1282092 -1.1269515 -0.6218084 -2.6253128 -0.23399675 2.02697 -0.08505802 0.15388708 -0.44381952 0.5807431 -4.322012 2.9308183 1.7872906 0.51455975 -1.4371572 -1.0300766 -0.21218461 3.2069 1.5110357 0.47500092 2.3591995 0.41952384 -0.10367945 0.5325271 1.2357776 -2.143869 2.698939 0.73389333 -2.5191941 2.1456804 -3.9234154 -2.7402637 -0.738645 -5.3824434 -0.15903431 2.447217 -0.12649766 -0.64044756 0.5981953 1.1721154 4.5810094 1.2029357 -1.1391656 0.53299767 -1.4376808 -0.68688345 0.96056306 0.006038774 -0.4469953 0.27456313 -1.347484 0.034922197 -0.8147845 2.2469244 -1.091572 -0.8190018 0.18129753 -2.8665667 2.2514548 0.8841199 4.652231 2.4133394 1.7605361 -2.6570177 -1.6062372 1.7279122 -3.1830862 0.14049253 -1.154329 0.2751049 -0.6685512 -2.2170746 -0.39763168 -2.648655 0.16770369 0.43386364 0.29192048 2.4046073 1.7564224 1.9129336 -2.0573635 -2.2880104 3.6242585 6.5260987 -2.3547924 1.878529 1.9815844 0.12838084 0.12222661 -3.8113525 -4.4110966 -3.5987773 3.6700182 4.813 -2.0939286 0.8396102 0.8163147 3.7907848 0.7034697 1.7977389 0.8247746 4.0149217 -4.1841435 -0.39294568 -3.9116871 -0.087914824 -0.1296846 2.0217073 1.1369432	D-synephrine(1+) is an organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a D-synephrine.
449619	-0.48415318 0.81045485 -0.03752199 -1.5463126 -1.2314215 -2.6009853 0.18494451 0.61551046 -0.8607268 0.25714964 1.8386654 -2.4374588 -0.055306073 -0.56736076 -0.7190917 -0.4092665 -1.3214606 -0.19654292 -1.9979867 0.9685246 -2.6298723 -1.7669266 -1.1759888 -1.8040689 -0.71427625 0.49491957 0.5339458 0.8305106 -0.4265768 -1.4704186 0.29162717 -1.7443076 -0.1545633 2.0340867 1.6031765 1.5152575 -0.36541516 0.79822606 0.4878923 1.9341681 -0.97420555 -0.9844918 -0.9064443 -0.57035553 -1.7232924 0.49760002 0.72228175 0.64362144 -0.6099857 1.8894649 2.2942116 0.26440522 0.41728437 0.9907397 0.97831684 0.0440284 0.9371147 0.20682564 -0.3514509 -0.5819166 0.011961892 -1.4640802 1.1861347 2.1737273 -1.9053072 1.0597076 1.3870622 0.6277487 0.3939227 0.09486847 0.29673666 1.7226185 -1.5841981 -0.78723353 -1.0275859 -0.54387087 -1.7222599 0.30722377 -0.029739976 2.3534777 -1.1035795 -0.74319625 -0.37435138 1.8269136 0.8804554 -2.072219 -0.14522842 1.1958387 0.99544954 0.9526919 -0.49648672 -0.18021713 -0.3375713 1.0516119 -1.1117946 1.45577 -0.0039398223 0.22518645 -1.3631092 -0.4769139 0.5427606 -0.15072772 -0.98686177 -0.9033432 -0.24834955 -0.88275945 -1.2049049 -0.057553068 -0.8084167 0.44875365 -0.5389594 -1.9245656 -1.267226 0.3568659 0.44666752 -0.47651172 0.5383621 1.1072868 0.9853756 0.99323434 0.726008 0.2920376 -1.3435833 -0.471291 -0.0026078299 -1.2358575 2.6276133 2.3385124 -0.49780855 -0.63569605 1.9197483 0.4517236 -1.9661736 0.696549 0.84180313 0.19467095 -0.154246 0.07523487 3.5536847 -0.29689357 -0.7779084 -0.3154455 0.32786545 1.7022228 2.4153717 -2.5493813 -0.43669963 1.2658005 -0.66186535 0.48472455 -0.19653745 -0.026572376 -2.7734108 0.37229842 1.1923587 -0.0064132065 1.8210781 1.0742891 1.1298231 -0.28488714 -1.5453098 0.56856805 -0.14219625 -1.5973986 -0.36928117 -1.8661072 2.4551558 0.97476566 -1.6768963 0.58949846 -0.34519136 1.7348351 0.55642027 -0.14435865 -0.11776326 -0.85201234 2.9167798 1.8260001 -1.6712798 -2.8246984 1.6342254 -0.3075595 -1.6007174 0.70816463 1.2279565 0.35254326 -1.3908967 0.38350698 1.1014228 1.545297 2.0017457 2.5886533 0.63643444 -1.5538192 -1.0224183 0.13286164 0.54959387 0.799741 0.9913598 0.18916166 -1.7128034 0.834587 0.341976 1.2633677 -0.84097046 -0.10865666 1.3895757 0.07419584 1.0125512 1.1344492 0.4324553 -0.45854607 -0.5809964 0.04976906 0.85648155 0.39961767 -1.5505637 -0.2480025 1.5680761 0.047308967 -0.1955671 1.1842066 -0.9739262 0.8829929 -2.4440858 -0.011247665 -1.3489003 0.8570741 -1.88899 1.9121903 0.17668849 1.8708221 -1.6784049 -0.51536316 1.5466094 -0.36060697 0.78846824 -0.07358622 -0.31603032 0.19946918 0.10288799 1.0291659 -0.057384007 0.0524593 0.26300126 -1.5185488 -1.2719247 0.27944568 -2.1559029 0.33697337 1.920993 0.7346494 -0.3614746 1.1190594 -0.2833162 -0.04237957 0.9758827 -1.7648281 1.1396828 0.7509959 0.21596918 -0.76723325 -0.04934722 -0.33150744 0.22822088 0.8079252 1.8947859 -0.046368614 2.039308 -0.64781517 -0.44450736 -0.14626378 0.42231306 1.2854522 2.1574683 -0.50187653 0.2817269 -0.016030535 -1.2506 -1.1876824 -1.4332902 0.20230058 -0.6223466 0.4979031 2.1782718 -0.37127638 -0.6529331 0.48430967 1.3176298 0.14688897 3.037824 -0.6126126 1.4235061 -2.2786596 -1.1772107 -2.2920525 -0.9610477 -0.34794152 1.7340565 0.7107098	L-alaninium is the L-enantiomer of alaninium. It has a role as a fundamental metabolite. It is a conjugate acid of a L-alanine. It is an enantiomer of a D-alaninium.
3347	-4.443789 7.540458 -1.104472 -5.4194846 0.21311553 -10.901351 -11.574472 0.4860382 -6.679148 -0.12266244 8.132406 -7.824224 2.4546924 6.8092995 2.1218963 -1.1561644 0.18254459 0.9600832 -14.568864 6.4712253 -7.03683 -0.57412875 1.4260937 -10.294263 -1.7455704 -2.3812292 -2.7819166 10.997426 -2.4390275 -7.2540364 -0.5124725 -3.7042415 2.6152906 4.8929615 1.6053061 5.2142286 3.1352305 3.2372453 -0.033468753 -0.11974153 -5.116255 2.7236023 1.7572736 -7.2519817 -5.7169914 -7.1731925 9.420951 -4.6344357 -1.4101362 3.9015338 12.360857 3.056609 3.1554606 1.8241558 -3.1898565 -1.3435643 -2.3677416 -5.5237412 -6.4612603 -0.94446063 -5.4353952 -1.2582154 0.014274858 6.560799 -1.0154798 5.2005043 0.7226459 -0.70133233 -1.0286493 4.4530396 -0.44081214 9.938666 -4.41336 1.7647445 -7.115159 -0.576036 -6.6455536 8.05069 6.3242345 12.376642 2.4643884 -2.9109063 0.53644514 2.211587 -3.233945 -5.7079563 2.9582343 -1.4731153 13.308087 -0.010312676 -3.1093054 -13.3913765 -1.510685 4.0635576 1.4439228 2.7109919 -0.07622537 -0.029535003 -10.608141 1.2321404 0.6802675 -2.3555343 -5.855685 -3.711947 1.9946977 2.1342926 -0.68933 -5.5601993 -0.877164 4.389934 -1.8729926 -10.763892 -7.2209496 -3.4053864 6.756858 -3.601787 5.091265 4.4108634 0.2690715 4.721116 1.4516069 -3.8346238 -6.2681565 -2.292359 10.03892 -9.558712 8.896789 9.493443 1.0642809 -1.0769793 7.9904094 -1.1208311 -11.286663 3.7850296 7.0305777 4.01493 -6.267306 -6.535664 1.2467577 2.2578459 -3.641269 0.7459916 1.5957582 3.1551414 14.914778 -11.8412 -2.3474677 2.4858027 -7.5470734 1.4373554 10.18507 -8.198005 -13.708384 4.349452 1.5572132 0.83554137 3.1309218 0.44977993 0.06450868 -8.917785 -0.005002155 -1.7330867 -3.095254 -4.3922358 3.8621516 -4.6135974 16.702808 6.583939 -3.587737 -5.00388 -3.300208 -0.21469966 8.280636 -1.6121504 4.99843 -8.692066 7.6808624 -3.005917 -11.944713 -4.944685 9.634602 1.0570054 -5.9449563 -1.542573 6.0614314 2.948642 -11.875943 4.5243974 -0.93757284 1.5063361 11.938095 -0.7965576 -1.0571699 -6.222961 -6.08175 -6.0485253 6.1548886 1.0447421 0.048679117 -1.3249246 1.451555 -9.788122 4.207389 3.6474025 3.0499053 -0.44782376 0.12194905 -2.3572168 8.980708 2.3359861 -2.747982 7.3770404 1.0010562 2.989757 5.97497 4.886278 -6.07721 6.955522 2.0177767 -2.8835962 5.0183506 -11.145763 -9.058651 -5.512325 -11.811475 3.0012474 6.432769 -3.1534085 -0.47519267 0.86151874 4.906416 16.308184 1.0689079 -3.7582078 -2.0617373 0.19638173 -2.42863 0.8340992 -1.5962331 -0.3274363 0.5994289 -5.217665 -0.8560044 0.22804637 -2.0013468 -3.6068513 3.160904 -1.474403 -9.478628 3.129981 0.75184387 8.469678 7.2412057 -1.466449 -6.71519 0.63930506 4.873898 -5.3277774 2.5989463 -4.965253 -3.3589354 -1.3894991 -6.2519603 2.4893932 -5.8364224 -2.4847393 -2.0889409 3.1481066 2.1213744 2.7476707 4.0730686 -6.2644744 0.05457613 12.510469 17.884558 -5.9445415 4.9211235 8.613563 -0.790897 -1.7140632 -11.734304 -12.250801 -10.324021 10.74562 4.812006 0.740272 4.8575954 -3.5861819 5.1164947 -1.4151574 4.932651 5.352427 9.515864 -7.499886 2.4848 -7.932428 -0.81213933 2.7327456 1.5379021 5.771896	Fenvalerate is a carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is a carboxylic ester, an aromatic ether and a member of monochlorobenzenes. It derives from a 2-(4-chlorophenyl)-3-methylbutyric acid.
70697720	2.8392754 6.775504 -1.2551819 -3.4661086 -9.04355 -10.747973 -4.6763954 -2.5689511 7.5205 5.244837 7.7484655 -5.8120623 -0.5193035 11.587621 1.5092099 -1.2310551 13.837794 -2.563642 -18.71353 6.4589143 0.90357435 -15.835344 -8.009649 -1.1086584 -9.726169 -2.3679478 0.7933178 15.346917 0.46246752 -7.907219 4.086892 -3.6706161 0.28015062 9.7696705 12.583598 1.1559277 -2.81368 8.105531 0.17449524 -1.3014665 -5.764242 8.626777 7.1297274 -7.7453966 -1.2258971 -6.8855414 1.3021584 -0.2466321 -0.23238316 8.350036 11.095794 -7.1191416 6.3839207 4.442748 6.1545095 7.193517 -3.9745398 3.8606915 -3.1659591 -1.4580882 4.9464903 -6.5626254 -5.357467 15.597767 -6.8208566 -1.2294396 7.770472 6.5760036 4.4175076 -2.8509703 -3.713617 3.036817 -11.331116 0.5396524 2.7177527 -3.2399132 -12.571309 15.219879 5.621728 10.396798 -6.4971857 -4.3399754 -0.25416774 9.010403 2.5976338 -6.477229 3.3044581 -4.2674813 13.524463 -4.9578123 0.04105419 0.8659796 -3.5005164 4.044276 -6.3001018 3.7353234 7.8472824 4.7168713 -1.4321936 -6.050644 4.830963 -11.771846 -11.532368 -1.6994965 7.833055 5.8265314 -2.3685243 -12.079707 -2.1855328 8.688326 -6.6433787 2.711359 -0.63161665 -2.4517167 13.510963 -5.1000023 -0.96002 1.2535467 8.616178 7.4851084 3.9683192 1.522265 -5.174289 -4.9000044 9.663222 -18.73729 14.922198 5.2971053 -4.1414266 10.778459 3.0315301 2.9917204 -13.880165 9.0588455 18.21313 6.3567176 4.358534 2.6567223 13.706549 14.713677 -4.5321245 -1.9784268 -4.7663093 2.6042933 9.850845 -10.4385395 -7.0800924 7.0767317 -7.6929445 -3.4998686 -0.026150733 2.129441 -15.130993 4.5804253 4.306796 0.16400076 10.491816 4.752626 10.395279 -8.62991 -13.673637 3.124637 -4.391407 -5.589444 -3.8187957 -2.087095 20.514751 11.4636345 -14.742947 -3.4292505 5.1913614 12.288687 4.3776183 3.0879538 -5.407535 -3.9438612 5.89151 11.406083 -2.2906215 2.1416807 -4.863078 1.5347857 -13.041398 -0.37836152 0.78653175 -2.1203513 -8.061452 4.5031786 3.5728607 -0.09766919 6.5151377 5.57978 4.5324707 -2.1191728 4.4057913 -0.28608876 10.980197 -0.48622972 2.0379236 4.7657404 -1.4499428 -0.8879627 2.970388 13.387509 3.0605412 2.592232 6.7816243 0.7772293 5.3627295 7.7160254 2.3410258 -1.6404142 -3.9088995 -9.222024 1.3599893 5.5557566 -1.0802618 0.6040671 3.7146327 3.4404464 2.8570533 -6.689642 -5.947923 4.6894226 -4.5288267 -8.141562 -0.793916 2.578756 2.716482 2.7637067 6.2547536 5.714796 2.064751 -1.6191207 0.15965243 3.9893537 3.5171032 -0.26651222 -7.6634674 -7.6619587 -3.4695632 -0.83843696 -9.041986 0.6635455 -0.72731847 -5.52506 0.6644714 2.4299443 -5.7657976 -7.562745 3.6783905 2.1517367 -5.030749 1.8538721 0.88570404 8.055522 2.5391648 -6.7366385 1.1845459 1.6459194 -6.587862 -4.8100767 -1.9116186 0.2971863 -4.2719607 -1.8043303 1.0335337 1.0024871 5.4905624 -1.5434794 2.057962 -4.639669 0.92863005 11.620485 8.769852 0.8863597 -0.37257415 1.9946773 -0.36594653 -0.99189425 -15.625442 -4.5694394 -4.5371375 5.5031047 3.847866 -7.6826887 -5.6304426 -1.921422 11.606216 2.4969563 7.4437857 -4.19221 18.973082 1.0349894 -2.8584483 -18.483376 2.1689575 -5.1440544 3.8313854 10.768899	3,15-di-O-acetylbruceolide is a quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antimalarial. It is a delta-lactone, an acetate ester, a cyclic ether, an enol, an enone, a methyl ester, a quassinoid, an organic heteropentacyclic compound and a diol. It derives from a bruceolide.
96812	1.6391871 8.339834 0.3238356 -5.246569 1.9688718 -8.27496 -5.4244027 5.8325706 -2.2867203 3.8125715 8.536546 -7.3170404 1.2197951 0.74218833 1.440664 -3.249841 -1.4136323 0.72654843 -7.328889 3.8175511 -7.029166 -7.0077806 -1.8823681 -8.501283 -3.8589835 2.0776582 0.98710245 5.2768273 -3.7695682 -5.3589554 -3.320654 -4.0367494 2.2976542 4.0300965 1.171552 7.402989 -1.3940151 9.102215 0.5626575 5.552797 -4.4176793 -3.691092 0.01712145 -0.6160133 -3.5244627 1.9384015 5.551731 -1.8473383 -4.3398113 2.5779269 8.0828285 0.108875886 4.1593423 6.1269946 2.3891225 -3.7078662 1.8961265 -1.2945349 -4.565627 -0.28134307 2.104146 -2.164006 1.1350908 1.1755306 1.4258952 2.8763232 3.7309356 2.7846143 0.48912132 0.021763831 2.0070612 -2.5890043 -0.6076142 3.4588978 -2.7834153 -4.075886 -1.6698682 3.7116275 8.375785 0.8751583 -2.458875 -7.9246273 -2.4454052 2.0157592 2.8296683 -4.323172 -1.7205042 2.4147651 5.59035 0.4515321 -0.57313055 0.68951005 1.0026621 2.1469398 -0.9553081 0.8868227 4.0588927 -4.245781 -2.5445442 2.6202302 -0.7298371 1.7372699 -4.348537 -2.112721 -4.7931914 0.3591661 0.2033826 -4.36868 5.1899424 2.9461536 -8.463876 -0.34512776 -3.3790047 0.15237625 1.9036758 -2.6558597 -3.7822485 0.98319274 1.350592 7.4219565 6.484264 -0.24321127 -6.6441813 -7.056713 6.742624 -5.5776653 6.2964063 6.6362815 -1.7911888 2.6132648 2.0177274 -6.08731 -5.442229 3.5532653 2.3557281 2.2875566 1.2424741 -6.8862453 9.219071 2.1175501 1.289355 -1.3176253 -0.73874646 5.979616 9.6336155 -6.9061866 -2.1060395 9.534639 -4.2807403 0.6025459 5.3531065 -2.9651139 -6.280908 -1.5372072 -0.12597495 1.4034796 6.0287323 3.3192706 3.475002 -0.7358693 -7.002667 0.37115705 -6.4781613 -2.1354008 5.1440234 -3.4152522 7.4340916 6.5080633 -7.421104 -3.6084228 3.2954934 2.5349913 4.9278197 -4.303597 4.446456 -1.4912049 12.112059 4.69377 -7.016654 -1.7123666 3.8015308 -1.1187677 -5.9949474 -0.5355161 2.5600502 4.1928625 -5.6520233 3.2137764 1.3384771 2.0203214 6.1584826 5.597118 -2.0797188 -2.5486746 -9.087676 -0.19021398 3.0960574 1.2593707 0.3687389 -1.5334605 -6.793212 -6.125892 4.339422 5.1853695 -0.39391613 -2.7014 2.3737302 -0.9566488 4.241765 5.2004795 -3.9969642 5.6548104 0.7904775 0.50302196 3.5885248 -3.0176158 -3.666151 -0.7485484 1.2323662 -1.8015354 0.79196894 -0.68197423 -6.9192486 -0.5363088 -6.374613 -0.4703298 9.382936 -3.9105363 0.56432486 -3.1348834 -0.9727453 7.07047 -0.4130014 -1.7556871 1.014214 1.6351311 -0.5245546 2.3761964 1.9256549 1.5262027 2.936446 -4.8578334 -3.0920787 0.46176493 2.5109012 -1.8069985 6.552207 -0.098713584 -5.602121 5.069677 2.7912781 5.5841427 5.938625 -2.112379 -6.848382 -4.3452663 6.8836946 -6.6838307 -0.543774 -8.3910265 3.2016418 -5.5028524 -0.181939 2.0120542 -2.8982587 -0.85134465 0.71576333 1.2750955 5.2981114 1.8278135 0.5180894 1.4265248 7.1549983 8.055426 9.545979 -1.1474916 4.385626 -0.3586417 3.6460211 -1.4289143 -8.122836 -3.669551 -3.0997102 1.472107 6.9557486 -1.3050059 2.002172 -0.68497986 3.6782389 -0.28444886 9.423203 2.5726655 4.332847 -3.7174647 6.3915787 -2.7021334 1.7432312 -0.56477094 4.1485467 3.4508038	N-(2,4-dinitrophenyl)aminohexanoic acid is a C-nitro compound comprising hexanoic acid with a (2,4-dinitrophenyl)amino substituent at position C-6. It derives from a 6-aminohexanoic acid.
70679008	7.24472 23.11857 4.8857365 -8.250001 6.4973736 -25.434717 -5.1109924 15.6161785 1.7839649 16.056341 19.293428 -15.883751 1.2689426 9.35297 6.4450655 -9.480356 10.012492 2.2852905 -37.239704 14.5330305 -19.077213 -17.6241 -18.183142 -19.821154 -17.932306 9.209301 4.7570333 22.34379 -9.237644 -16.32359 0.019765802 -2.1365476 2.3547764 17.65527 24.480572 10.5971985 3.6589828 22.732775 0.15941095 5.2568746 -11.116528 -3.3270185 -5.823252 -8.82746 -22.82105 1.483271 7.143095 1.2545365 -3.2011037 11.64736 22.990496 1.9689949 15.3721285 13.71494 18.853859 -8.0284605 1.917904 -0.5944183 -7.7422676 -15.20912 4.64055 -16.346598 10.883477 22.270266 -3.2424088 -0.48386648 6.099472 1.0893666 7.713839 -0.032116413 2.2553282 6.5284767 -22.689577 10.109092 -0.95060015 4.5328236 -18.681507 13.183413 7.5692077 6.8931465 -10.005323 -8.606665 0.51291066 13.877342 2.4159703 -2.6871622 11.853937 6.212688 20.918009 -14.488443 -3.3086278 0.051823195 11.613978 2.3098295 -6.7668643 -1.2967318 14.253393 -2.0835586 7.7546515 5.075948 11.745703 9.839104 -14.176161 -2.0924127 -4.52428 0.6897327 1.7246306 0.36720777 9.732556 24.89965 -19.659525 -3.0056844 -16.876266 -4.892566 12.5828085 -1.866955 -6.1963964 5.263927 15.956213 17.55223 23.161745 -0.60156757 -23.13451 0.062053166 14.928837 -29.771822 31.75513 20.487803 -6.031887 25.473562 17.649767 -2.7911463 -19.458828 20.318966 30.293314 -1.8423468 9.315622 0.67820096 31.870441 18.466627 -3.225848 -4.9781985 5.8861294 18.287193 30.698645 -29.495481 -8.964545 30.206154 -28.066818 3.796364 15.505709 -0.60946786 -28.129305 5.6046977 -9.031546 6.6924562 19.873959 24.544224 30.513866 -13.63859 -19.236017 3.6595962 -23.199844 -11.95816 12.837564 -10.253609 30.707647 16.445152 -17.2091 0.67505074 7.5755734 15.002983 11.901035 -4.751006 1.0632885 -5.1891694 29.594887 10.35491 -5.9727983 -6.5547175 1.6431394 -1.4009967 -8.268324 -1.6089727 19.174768 3.295543 -3.2606492 -5.309496 4.6616926 1.4514108 15.694834 16.73912 3.5205069 -5.9230127 -3.4302545 10.0977 5.2063704 -1.2036182 0.16676721 -0.5709517 -8.241278 -9.563131 13.490468 15.60637 4.226845 0.719098 2.4777234 -5.5631876 12.790017 11.951751 2.1830199 6.090314 3.7188978 -1.4543335 3.0366316 10.169379 -5.6853924 5.4649014 15.785573 -3.6192727 -5.6616855 -4.001718 -10.827029 10.304573 -23.996548 -7.6142807 -9.556263 0.96146697 -0.53285277 0.44969422 1.8572909 12.788436 -7.618077 -7.6441894 0.12893926 2.263714 22.470142 -5.126564 -6.9093084 -7.7245436 4.396267 -0.46081334 -0.33732736 -5.921122 11.725177 0.13821472 0.83474004 -9.067214 -5.7520156 4.860299 17.97454 7.9997535 4.6412554 1.8389897 -0.3022312 5.5777335 8.911664 -22.130589 -9.623093 -5.5292683 -1.2767345 -11.522609 -6.783212 -4.358416 7.906621 -2.9393122 11.385049 0.36004505 12.7782 -7.6960797 -2.6283398 4.442594 12.598715 -1.4541368 20.454443 12.215666 -4.2949634 -12.459364 4.001918 -0.31757534 -1.7703806 -3.5034504 -9.635188 1.1863023 15.827161 -6.1139936 0.65396667 -9.047831 12.489158 -1.2249475 16.294218 -3.4750597 17.247911 -6.095351 4.852718 -17.80674 -0.4355995 9.014748 6.8763156 8.195044	Cis,cis-tetradeca-5,8-dienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-tetradeca-5,8-dienoic acid It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA.
2130	5.164398 3.2509274 0.238483 -0.6394606 -2.7279456 -0.2524571 -1.7359931 -0.3039229 0.6425784 3.5531878 2.6870675 -0.3084165 -0.48520252 3.4813883 -0.73506695 2.4772274 5.34672 -0.44381568 -3.520043 4.6554513 -1.2743573 -2.8524132 -5.155946 0.269806 -3.4518995 1.214635 0.41494888 4.366621 1.1270553 -2.114163 1.3762679 -0.3841197 -0.46650797 3.8854082 5.436274 -2.6226907 -0.8992103 3.328238 -1.5240681 -2.4204183 -4.0631356 2.7160623 5.158151 0.55290407 -0.81035805 0.17454718 0.061880194 -0.026420427 -3.024124 1.6366322 2.5582242 -5.015215 1.601892 -0.73247695 1.26938 2.4195313 -1.3643373 3.5514026 -2.8197815 -0.27188823 4.0172935 -0.44322887 -1.5841589 8.47728 -2.0615513 -2.7469354 0.17656875 1.695844 0.48418134 -2.6685333 -3.1032245 1.264222 -2.779919 -0.73200727 2.0972383 -0.6028022 -1.3906773 4.0503273 2.5620418 2.5436332 -2.4893322 -1.1717423 0.49868923 4.188976 0.22747305 -3.6443512 2.2462683 -3.8198118 4.502762 -1.7380763 2.6726103 0.90705144 -3.0507808 0.3872295 -3.148305 3.3032932 -0.88776934 -1.645804 -2.1582985 -3.7151814 1.7443534 -2.9319952 -3.421417 -0.68299985 5.430967 2.4537582 -2.4253387 -3.1111288 -3.5161743 5.419351 -2.2954679 0.82640404 4.6258144 0.6302662 5.6211805 -3.050385 0.6280013 -0.06714844 4.123556 1.1528856 0.42474133 1.4700794 -3.625427 -0.2746379 4.592827 -4.8031626 3.019093 1.5595143 -1.1933422 2.8329191 1.0417444 0.80825233 -6.680338 3.1092596 4.4534764 0.0847106 3.2523403 0.073839515 1.7684654 2.9695137 -0.04425202 0.46244583 1.2551718 1.0214453 0.89776313 0.954695 -4.345699 4.719811 -1.0364056 1.6219037 -0.94300574 2.796955 -2.677185 -1.3212638 1.0627197 -0.5297887 4.4859653 2.1909752 1.0660379 -1.0594512 -4.5412445 -2.99563 -3.4665163 1.3536079 -4.153546 -2.227976 5.6540546 3.1118813 -5.1186757 -2.6927197 -1.3668382 -0.024554454 1.2907476 -1.3544058 -0.47538674 0.1573526 1.1848096 3.7406197 0.9600129 2.7051988 -1.7180502 0.68277526 -1.5263278 1.6378454 1.4274828 -0.8997375 -0.5460175 -1.6278206 1.6163307 -0.11791901 2.7692232 2.4717498 0.3649057 -2.0232193 0.65257734 3.5980675 1.6470926 -0.279946 1.5014092 2.9290411 3.0112374 2.4429505 1.6972487 2.1273284 4.338903 1.4613358 1.5125173 -1.1180056 0.3627935 3.2815013 2.2527142 -0.19470456 -2.7380722 -1.2405939 1.993666 1.5692321 1.5532987 -1.7315794 -1.473958 0.38345772 2.0755706 -4.4025693 -0.13794488 0.016792223 -2.8903768 -3.788262 -3.2739534 -0.4068161 0.7917589 2.454698 0.81850207 -0.29242405 2.3384326 1.2476201 0.6216652 2.7423322 0.8780564 1.3400345 -1.2926657 -3.7193928 -0.57009244 -2.395151 -2.232876 1.5626256 -3.0081356 -2.5384405 -0.4213431 1.6517783 -1.57546 -2.9675007 1.5654839 -0.3932665 1.0789857 1.5218085 1.5873985 3.4163756 1.5034633 -4.284857 -0.38738933 -0.45921385 -3.2949712 0.91336733 -2.7719707 -0.8095609 -3.3373578 -3.2338722 0.8477819 -1.4766905 3.2620096 0.5590524 -0.55255103 0.86687946 -1.0595734 0.3899125 3.893606 -1.5055387 0.32122904 -1.6661153 -2.4713721 -2.5008912 -1.9948483 -4.0281982 -1.5952972 1.0891361 -0.41335663 -5.5758977 -4.4885325 -0.40200317 2.3710227 0.1644927 -0.4118136 -4.849934 6.1914964 0.66447645 -0.7170618 -4.5229154 0.9471953 -1.8876882 0.3813976 3.1329546	Amantadine is a member of the class of adamantanes that is used as an antiviral and antiparkinson drug. It has a role as an antiviral drug, an antiparkinson drug, a dopaminergic agent, an analgesic, a NMDA receptor antagonist and a non-narcotic analgesic. It is a primary aliphatic amine and a member of adamantanes. It is a conjugate base of an adamantan-1-aminium. It derives from a hydride of an adamantane.
91858571	-3.641742 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865874 -0.7860815 15.269951 5.729505 -0.7721553 -6.820405 -12.063298 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814167 -14.158139 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.002883 -7.3593216 3.0551581 -2.3432438 4.1032004 11.104007 21.169403 0.1931395 -6.7915707 12.531484 3.3900175 0.27957845 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.9873266 12.330559 -4.583943 -3.1429791 5.678322 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320817 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725869 2.4864693 -11.048366 -9.360183 -7.04356 3.53196 6.787879 -2.585921 11.884125 3.455969 9.940063 -4.138721 -1.2194476 -0.50835365 -0.6399387 4.344227 -1.9256669 -6.2689633 10.866376 4.1968827 -0.30989927 -4.569963 11.990113 -0.7918538 -17.53771 -0.6895019 11.661287 5.105915 -1.4943488 2.9004593 2.5177484 5.7874336 -9.335434 7.8587837 5.4459906 -2.987765 18.299047 -12.398084 -5.561361 6.624629 12.825767 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071709 -23.878443 19.86718 10.223584 -15.570824 10.235925 -0.11029637 5.8907065 -15.353362 20.516407 26.683117 5.5546026 6.6991653 -4.364279 19.973494 17.067009 -10.590508 0.04394277 5.3590384 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.43861 5.012711 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.521497 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101134 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911222 -12.452092 0.3119548 1.3533102 -4.830395 4.3246765 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.73980033 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.901789 6.8841615 16.625664 6.640918 -1.3276874 -2.844212 0.79358363 -0.20725203 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708804 6.487037 -8.092991 -2.9375012 -1.3452015 -0.9847478 12.499078 -5.117874 -12.324969 -11.976737 3.8907154 5.6877527 5.9479184 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570319 -1.0193633 -17.37516 -7.6532393 -4.46233 -1.9471716 -1.0291195 -2.8568513 10.682804 3.3170168 1.9003752 -8.680938 -3.4946718 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934205 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.2441096 9.2020035 6.911906 12.634853 -2.5598238 1.4023802 1.0362085 1.3544114 1.3557962 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585975 0.028369352 12.69585 -11.488305 -7.423477 -4.9910636 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.5876775 10.7449255 5.0460625	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of two alpha-D-mannopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.
4650	0.24381997 3.072704 -4.511293 1.1785353 -1.3279028 -3.0609467 -3.6420348 -0.07808235 -0.40041456 4.764315 2.0854225 -2.6500638 -0.29888368 5.3890743 2.714964 -1.2443225 1.6401103 0.34527537 -4.6541348 1.3218678 -2.967161 -3.7232518 -1.2927175 1.161969 1.1097906 -0.23410249 -1.2163393 3.0480163 1.0282793 -3.1685476 -1.1477002 -1.1373154 0.9157445 2.1475549 0.79428715 1.3098778 -0.73700994 1.1158473 -0.35274935 -1.4684439 0.6316524 1.6308081 2.9863057 -3.9525232 -0.2267198 -1.7059519 1.457492 -1.4853715 -1.5051987 1.8904588 3.5322523 -0.4595058 3.5859494 2.0273476 -0.40478954 0.5735787 -0.23064709 -2.1654952 -1.1252234 -0.7692763 3.845024 -0.003184989 -1.9617826 -1.7347921 -0.61385894 0.20446901 1.4857507 2.1806138 -0.4999508 0.16098335 -0.29252067 1.103539 -1.7338326 0.1574781 0.9988453 -2.2969184 -0.3280743 1.7653097 1.9455571 2.252547 1.4273696 -2.672192 -0.0733989 1.0651144 0.2580027 -1.7652674 1.1974006 -0.9532354 2.8476982 -1.8792963 0.627885 -0.8624722 0.37102503 -0.85619974 -0.026721671 1.9138865 -0.24081263 -0.004623208 -3.075205 -1.8163854 -3.3895738 -2.195353 -2.7646933 -1.3933836 3.304572 -0.6352009 -0.31479037 -2.7255473 -0.8105417 1.8803874 -3.9333165 -2.455271 -1.0670096 0.8247081 2.1135921 0.8229028 1.7162747 -0.57276523 0.4954214 0.602512 1.9442413 -1.8332441 -2.9159327 -1.1086849 3.311913 -2.2569246 1.9971392 1.9755713 -0.9189211 2.0359752 3.3844762 0.92934996 -2.0864282 -1.1664233 2.0091481 2.2340329 2.1010265 0.41172007 -1.3985922 2.1693623 -0.5789676 -0.918543 -0.19894952 1.9677508 2.7563803 0.3227464 -1.4289699 -1.5949738 -0.67089313 -1.0032668 2.5455225 -4.0270567 -4.017292 0.22756754 -1.938718 -1.3028209 2.0460682 -0.18567607 -0.57517993 -0.44800207 0.98322684 0.72583646 -2.661459 -1.0378109 2.8256795 -1.8013353 2.2399528 0.10183589 -4.2020874 -1.2495301 0.20412016 1.8342543 2.2052276 -0.60861516 2.5308108 -2.5520313 1.3818641 -0.21706176 -1.2118382 1.8073722 1.8575461 3.1525488 -2.7667518 -2.4956627 1.3445215 -0.19024467 -4.470052 3.549792 0.007972961 0.55517006 1.690253 0.008096613 1.2347589 -0.18680052 -1.5630759 -0.05224659 3.9754536 1.8683009 -0.48096222 0.51314044 -1.6223981 -5.2140756 -0.6764015 0.36058933 0.61177313 2.931723 0.41882396 -1.8617411 0.97102904 0.5028298 -1.4931903 4.3488307 1.0507256 -0.56143147 2.1551695 -0.8160354 -2.0821242 1.0507011 -0.8506274 -2.249835 1.1329647 -4.4977837 -1.2036327 -0.7269021 -1.0452485 -1.5439808 2.3731492 -1.2040906 1.536808 -1.4362335 1.649899 5.0009656 2.8398511 -2.39298 -1.0101722 0.59127563 0.69528854 -1.141295 0.1713812 -4.269532 -1.62215 -1.5186703 -2.4941552 1.2075226 -3.2355263 -1.71142 1.6749308 0.64820313 -2.2808976 -1.7695788 1.3893158 1.973888 0.040341675 1.1236253 -0.24000922 0.5696268 2.1911035 0.2876373 0.84126604 -1.6315026 -1.0416788 -0.3797646 -3.0602338 2.177803 -3.3551996 -1.3705349 -0.10100935 -2.3688202 -1.0754155 1.0565614 1.2936246 -0.08681032 -2.086939 1.3084179 3.739263 -1.452115 1.7178327 2.1436167 1.3476075 -1.6009032 -2.5712824 -2.7868786 -0.7973307 4.2976437 2.965558 -1.141024 -1.0853617 1.6638384 1.4599442 1.1407728 -2.6842852 0.6432603 3.4107566 -0.28081483 0.31986582 -0.2932335 3.6220157 -0.16511421 -1.6213545 2.9238052	1,4-benzoquinone is the simplest member of the class of 1,4-benzoquinones, obtained by the formal oxidation of hydroquinone to the corresponding diketone. It is a metabolite of benzene. It has a role as a cofactor, a human xenobiotic metabolite and a mouse metabolite.
45266878	-2.0454793 1.5195861 -2.1076055 -0.8102619 -0.6723482 -5.411501 -2.1483128 2.2319396 0.7762264 2.5947843 6.832398 -6.679215 -0.76086235 7.090108 3.33625 -2.972067 3.122977 -0.06598954 -10.261721 4.0070004 -3.5883007 -5.4914403 -2.224832 -3.139623 -1.4404603 -1.1530774 -1.2332791 8.367148 -3.2023706 -4.2850494 0.85760665 -2.3741724 0.85797286 5.652323 2.3631716 3.627296 -1.7474934 4.2443533 -1.3154373 -2.260503 -1.9000655 4.4714446 3.676851 -3.4676187 -2.3415911 -3.699733 5.0262494 -2.8875203 -0.47290015 4.7733483 5.122431 -0.9554403 4.8082595 4.1704063 -1.2585353 3.0308394 -4.310697 -0.34207267 -3.655239 -1.8781536 1.6556246 -0.9362312 -2.9397964 4.4969687 -3.3748555 -0.9116141 3.8220613 1.6137772 1.1229866 1.404997 -0.51478523 -1.9945525 -2.1843817 1.543686 -0.0068545565 -3.3339717 -5.3299665 8.694196 5.592522 7.185627 0.6347644 -3.1004133 -0.16839203 2.553512 -0.076589525 -2.509624 -1.1253934 -1.7255961 8.3995075 -2.4793413 -0.25719926 -2.9258387 -1.4032193 0.92179906 -0.73044175 2.6365547 4.6760287 -0.6199775 -3.2111287 -0.2316209 -2.391865 -3.9221115 -6.573309 0.60748386 3.228241 3.947236 -1.1641093 -7.4418836 0.58769774 4.95911 -6.932291 -0.5323049 -1.7575338 -3.2316759 5.672611 -0.51364636 2.425184 0.4443936 1.4738274 6.182316 2.8326879 0.44538617 -4.5366054 -3.1122558 7.8091664 -8.158803 7.796957 2.2076414 -1.2776217 4.4524813 3.612432 -0.687964 -5.761913 3.928795 6.2486334 3.2017856 2.864317 -0.53468734 3.1189954 5.938733 -3.099315 -0.5513927 -1.8651862 1.3250301 9.026429 -4.6114135 -4.410773 4.7457867 -3.7048848 -1.5055428 4.681219 -3.7714875 -6.3691463 0.48449075 0.33361655 0.80508906 3.9191449 0.4808423 3.4288423 -3.6288548 -3.2656991 -0.24311231 -5.428358 -0.095853835 3.0143836 -2.0304792 10.036316 5.771303 -7.3755503 -4.5453215 4.067837 3.6019366 4.8539615 -1.2508041 -0.7124762 -2.9152536 4.827559 3.6591942 -3.4245765 0.5414646 1.0567948 3.8661153 -5.7515955 -1.3792262 2.919251 1.982045 -4.9819307 2.8885546 1.1726367 0.25115627 4.9177074 0.99511063 2.1580296 -0.28393027 -0.296325 -2.3804438 4.1498375 -0.20699601 0.21745872 0.44365227 -1.7105063 -6.1413164 2.9739347 6.6930842 2.5627496 2.44248 0.85378873 -1.7618597 3.7774174 4.106227 -2.5984282 2.3496318 -0.8286864 -1.6418267 3.060332 1.7469007 -0.8711562 0.50839686 -1.0273523 -1.2609158 1.4009824 -6.5242333 -7.221044 -0.22396874 -4.4015512 -3.3745084 3.043462 0.40790743 1.9514323 0.58726877 1.8338141 8.642852 1.5943495 -2.347683 -1.483346 1.0981297 1.0180278 -0.17641428 -4.0703588 -4.1782656 -1.0654588 -2.7732751 -2.5959573 0.48849016 -2.3973472 -2.0574315 4.710927 -0.9308842 -4.7164683 -1.1717012 0.62510747 4.1318674 2.8746386 -0.047207076 -4.3121505 1.6578128 1.9919629 -3.996434 -0.16832186 -3.6867962 -1.9917946 -3.2938194 -2.9073021 2.1579413 -3.1482701 -3.401373 -0.4259913 2.147893 1.4642131 2.6463058 2.9750948 -4.1602607 0.05813367 6.869121 9.33054 -2.378041 1.7188731 3.6311617 2.398454 -1.6236366 -9.374476 -6.152775 -4.788585 7.07777 5.136135 -4.2930245 1.2207086 -0.105330214 7.5631566 1.5010161 4.914745 -2.3643546 9.542602 -1.5092233 0.44176847 -6.0477357 0.13437787 -0.9825041 2.1321733 5.865994	3-[(4-methoxyphenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone is a butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.
3126	1.4696411 4.349555 1.5515133 -6.560952 1.3105066 -5.275215 -3.1282578 4.6801343 -5.3983464 2.8908775 4.98003 -9.651606 -0.19870862 -1.8285944 -2.3490944 -3.134214 -2.7308946 2.9942944 -9.592114 0.42556706 -5.9212394 -4.1527376 -0.6900664 -10.905804 -1.9863877 7.0194964 0.2796835 6.036497 -4.6091137 -5.359627 1.7812209 -4.464555 -1.1401582 5.0266557 6.4753866 4.859631 -5.7002206 11.465818 -2.8797398 5.935742 -2.7341096 -7.9859285 -0.92620087 -1.9420241 -8.544261 0.21777467 -2.7980692 3.8544724 -0.9358436 7.0205445 5.6346955 2.9960706 4.1435156 4.161171 3.6379037 -5.533264 2.877333 -0.5907978 -0.041391805 -3.6670964 -2.389603 -10.063744 3.4527085 11.511229 4.2421145 0.7997228 0.47628868 -0.3426265 0.46286452 -1.1173048 -0.40541834 -0.58632857 -4.002263 4.468285 -2.519582 0.6699338 -0.30009452 5.5253687 0.6842347 1.6419568 -6.908547 -1.7778078 0.7913422 6.220869 2.7376525 -1.536509 4.7001944 3.0651214 11.274895 -4.082847 1.8835361 3.6964035 3.3878646 -1.2917446 1.6215262 1.1001672 0.29014415 0.71687 3.140637 6.477923 5.5099764 4.535073 -4.383095 -1.5791972 -5.9133 3.0014966 0.86576474 4.211029 2.2908657 6.4892335 -4.079589 3.289637 -6.8694234 -1.8639821 2.7162251 -2.0337393 -1.5441369 3.6390586 5.7469425 8.471247 8.914919 4.2009954 -8.161367 0.16444437 1.9368298 -10.459039 5.886907 9.845908 0.23013282 3.6070836 9.966635 -4.4789543 -3.3133328 3.8529038 6.586932 -2.7101722 2.797442 2.6130686 12.537547 -1.8346437 -6.2099247 0.8708925 1.3244233 4.6328416 10.518773 -12.585014 -4.4108505 9.437915 -6.6960406 1.9354378 3.1811147 -0.08487412 -6.7811394 3.310272 -4.178796 3.5350595 5.897897 9.199571 11.732827 -0.57903516 -7.241987 1.2554926 -4.997784 -6.6604514 6.249676 0.99667734 6.8186736 6.4496913 -2.5422761 6.399081 2.5062013 8.394604 -0.79091793 -0.3346488 -2.905444 -0.48886913 12.785122 5.736442 -11.15315 -12.711969 0.31387776 0.27815104 -5.0376773 1.2944053 7.1518106 3.7601798 -0.32685515 -0.044675298 6.065174 7.788084 2.572215 10.69451 -3.083274 -1.0780029 -0.33954564 2.3042097 0.47918928 5.7621245 4.021372 0.5321957 -4.6374574 -0.57686883 3.641522 2.7392757 3.1629138 -6.5594196 -0.24400267 -0.16402325 0.39915174 0.5531115 -1.808696 -0.8701303 3.6343226 -6.254925 -0.8685555 0.551318 -5.9988832 -0.25796193 7.6294026 -3.9604557 -3.158265 3.701488 -3.3059056 4.665081 -15.804654 1.4042233 -5.437667 0.1602546 -6.3163056 7.0964804 -0.1797082 2.1160736 -4.958552 -3.295498 1.5556931 -0.53989977 9.228695 0.87115794 -4.0519795 0.3600089 -1.072568 -3.3548362 3.4104145 -2.2239854 4.7523327 3.310204 0.5927286 -3.0354626 -3.5486753 6.042456 5.4301577 -0.1249301 -0.9677972 3.2503865 1.5258824 -2.947465 4.642222 -6.976752 -5.6913276 -2.0245934 1.0043631 -5.018541 -0.07090479 -3.100616 5.598904 0.33933538 1.9422297 -4.915842 7.134133 -2.942306 -3.8648746 -3.301245 -0.7678844 0.60736334 2.8218563 9.528698 -3.1391425 -4.0964403 6.1245065 -3.2982633 -4.3336225 -1.5593699 -2.137214 -1.6238979 8.894585 2.1231518 0.50542045 0.46627492 6.1473536 4.457016 7.118475 1.3889616 6.3182592 -2.045201 2.1225376 -8.398678 3.5527215 0.06156361 3.5578358 4.808658	2-aminooctadecane-1,3-diol is an aminodiol that is octadecane bearing two hydroxy substituents at positions 1 and 3 as well as an amino substituent at position 2. It is a sphingoid and an aminodiol.
22019185	0.6779343 0.9275896 0.6555489 -2.6032386 -2.7641623 -3.3891616 -0.26909906 0.755763 -1.0356476 1.0626707 1.9140939 -2.9495118 0.3447671 -0.616062 -1.1561371 -1.5506246 -0.11036545 -1.0553695 -2.8739765 1.1969231 -3.1497085 -3.2166235 -1.6017039 -3.0401595 -1.5151327 0.43778324 1.1969336 3.531005 -0.79728234 -3.221961 -0.8854437 -3.0513241 -0.75461376 2.4847898 2.5239482 2.3239756 -0.6498352 2.34919 -0.65652496 4.1688867 -1.3906848 -0.33858106 0.41299918 -0.93982166 -2.1263087 0.33858383 0.7771863 -0.2062811 -0.6185149 1.4880801 3.669445 0.3145749 1.0416944 2.1783278 1.7052677 0.50887096 1.7047992 -0.8334438 -0.36678612 -0.6425934 -0.20806009 -2.2093413 0.27931017 2.4761443 -1.565638 0.9992999 2.3232472 1.2943181 1.0759051 -0.27428582 0.9673511 2.702118 -3.3087032 -1.2906572 -2.0310752 -1.50346 -2.7039096 0.5192723 0.33415446 2.635229 -1.4327152 -1.6466889 -1.5665342 1.8865826 1.600941 -1.8172498 -1.0444818 1.5976138 1.8001912 -0.25024524 -1.2898228 0.5344524 -0.20529962 1.7249123 -1.2816557 2.1776726 0.9838575 0.08749645 -1.3159914 -0.18148246 1.3181472 -1.3338469 -1.3540796 -1.2596982 -2.1598654 -1.0590869 -2.0007124 -1.2320285 -0.43584013 1.8718705 -0.78136915 -1.8269382 -3.1033564 0.08965655 0.66544366 0.07105118 1.3537159 1.0306768 0.4045321 1.8092735 1.6853058 -0.4966803 -0.8432683 -0.7131916 -0.43514156 -2.6784308 3.5725212 3.2660077 0.15792152 0.2784965 3.1886604 -0.9305254 -3.3831534 1.6951113 1.2924162 0.67457175 -0.10486071 0.65797704 5.2625837 0.51622605 -1.2169381 -0.33743572 -1.8834255 2.1118245 2.6252265 -4.5750647 -0.7742833 1.2546251 0.16014446 0.060608335 -0.71404177 -0.33999965 -2.9945598 0.2438729 1.1114433 -0.6930799 1.8084342 1.0949068 2.0106218 -0.9923862 -3.3128777 1.1777896 0.07429494 -3.0527756 -0.78699005 -2.1454947 2.4137855 2.0874488 -2.4135876 0.7163648 -0.62396973 2.5039134 0.7458009 1.4466709 -0.6661836 -1.4386919 2.478717 3.3298426 -1.4879992 -3.9113045 2.4294097 0.032928713 -2.1139865 1.3277481 0.8622102 0.2422272 -2.4485767 1.9935368 0.37137973 2.467013 2.3995354 3.4975677 1.0515885 -1.1387172 -0.9684402 -0.7400899 2.4388084 1.6727581 0.4053355 -0.5444158 -3.0208235 0.27040443 0.9623697 3.002565 -1.062807 -0.71857375 1.8983517 0.87607163 1.278186 1.4415451 -0.09564655 -1.6987376 -0.6199379 -0.89517 1.3100497 0.36005414 -2.1905103 -1.5152751 1.4626487 1.1897218 -0.32291427 1.2562083 -2.3111558 1.7395511 -3.738918 0.33665955 -0.09744199 1.7518705 -2.6424716 1.0495433 1.3016107 2.0151987 -2.4631464 -1.453485 2.1242824 -0.13443968 1.826728 -1.4187262 -1.0972395 -0.6559404 0.2696408 1.7115793 -0.15469193 -0.1281769 1.2504015 -1.2506541 -0.39529052 1.1045164 -1.752754 -0.9710586 3.0253687 0.71643376 -1.0828896 0.27224874 -0.5197639 -0.3212369 1.60814 -0.23308688 0.5238967 -0.24895568 1.0830355 -2.1606905 0.07938263 -0.29517868 0.027196638 1.7189891 0.3905397 -0.024319753 1.3402357 -1.7769147 -0.67857057 -0.69130504 1.963158 2.9838352 2.1759107 0.088113576 1.1148125 -0.19093236 -1.3460822 -0.93147385 -2.7071533 0.6851546 -0.5924394 -0.025647193 1.9893765 -0.2244864 0.14104967 -0.28446683 1.3817872 -0.20882481 5.0415344 0.8356153 2.1185062 -2.7225068 -1.2644545 -3.5754275 -0.55081403 0.110383734 1.9771366 1.8412046	4-methyl-3-oxopentanoate is the monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 4-methyl-3-oxopentanoic acid.
71728368	-2.856784 5.2040153 -1.0529935 -4.044652 -0.7427856 -9.061453 -3.2348306 2.1098638 -3.9400697 -0.010950878 3.8973126 -6.1416373 1.6899109 2.6755085 1.396529 -2.159168 0.22665504 0.40960163 -9.675819 5.7196436 -6.6830664 -4.45355 -1.3328766 -5.796432 -2.3277836 0.18478748 1.1913607 4.7342196 -3.1458511 -4.844119 -0.9979838 -3.0397692 2.1872845 3.5952563 2.2633574 4.637508 0.4774015 3.3811266 -0.8609799 5.8364453 -2.0298336 0.97053087 -0.86986303 -2.687571 -5.653344 -1.5109618 3.6491392 1.1016066 -2.2791886 4.7796516 6.0495954 2.3060799 1.0569639 3.5763783 1.3960823 -1.6889533 1.2323841 -1.3897998 -2.9440646 -2.5049193 -2.616539 -2.3417325 4.108851 3.6121626 -4.99633 4.3017945 1.604699 2.0505598 -1.4266484 1.6848367 0.040608704 6.3627048 -4.5551095 -1.3374255 -2.7133691 0.0029486492 -4.719422 1.9438415 2.6642714 8.777559 -2.6056302 -2.1614304 -0.30367422 3.9358022 0.6431589 -2.9990568 2.5008502 0.7879276 5.7355547 -0.07104841 -1.5398023 -3.2081714 -1.9480731 2.9472353 -0.36406237 2.864638 -0.62947375 0.5478148 -8.105039 0.24333847 0.16576888 -0.4746086 -5.0815945 -4.5685835 3.6146579 -3.1612544 -0.44201934 -1.8072603 -0.82679856 2.444881 -1.5468607 -7.8967104 -5.5508413 0.19733068 4.66626 -3.7985191 4.445526 4.0465274 2.5692408 6.4711385 1.257676 -0.7535723 -6.474527 0.41864026 6.146944 -6.1468716 6.8133035 8.01225 -0.20345183 1.6055632 9.6276 0.77907497 -7.8115125 3.9857776 8.072875 0.14273006 -3.5701942 -5.019575 7.10139 3.4874163 -2.5784066 -1.433005 0.5736414 5.9924498 10.654041 -8.78132 -0.9019187 2.0816333 -6.257543 1.6433104 5.3117747 -2.161492 -11.0841255 2.7529843 -0.319414 -0.19648185 6.3007097 1.3953156 3.56115 -6.8008842 -3.8252933 0.99650884 -2.6214144 -6.522172 3.4596097 -6.2872543 10.148497 3.2051384 -2.2628098 -1.9325235 -4.217371 2.9421046 4.413256 -0.76053995 0.8682171 -3.7099311 8.123988 4.925568 -7.3135524 -8.074721 8.089576 -2.5831718 -5.141349 1.1456815 6.975772 1.164682 -5.385345 2.6383364 1.6519957 2.7019498 8.8061695 2.5897727 1.3768682 -4.85626 -3.8808897 0.5341922 4.5967526 1.103502 -0.857926 -2.971876 -1.010275 -7.017562 3.0564077 2.2619717 -0.15479745 -0.024642095 3.934945 0.4306645 6.741146 3.910741 1.635278 4.5964565 0.50537956 0.9413419 4.8910465 3.0888784 -5.7748237 2.3489811 1.5187424 -1.8729649 0.3553208 -2.7151127 -4.4479556 -0.041920215 -9.615724 0.6166035 0.14918938 -0.23862234 -1.9420893 1.5529727 0.71342087 6.150142 -2.227723 -2.1192627 0.89388794 -0.02433779 1.099076 -0.22671041 -0.11846539 -0.11350548 1.9340231 -2.2468374 -1.906995 -0.9872416 1.9136444 -4.153408 -0.36482072 -0.71277666 -4.534059 3.1397414 4.8644667 4.8875494 0.28449646 2.3834388 -5.280579 0.6863748 5.5424623 -5.3618317 2.6336102 -1.9950376 -0.100334495 -4.127335 -4.2759714 2.0728185 -2.8647914 0.29762292 2.8078518 2.5869973 3.669314 -1.1893487 1.0864245 -0.8816134 0.5570282 6.866787 10.033524 -2.8809428 2.6864882 2.5410655 -2.3708236 -2.468992 -4.837503 -4.3281026 -3.4594219 6.1858006 5.6625357 -3.460255 2.1517065 1.5223721 4.634909 -2.1984267 7.1952195 -0.37328622 6.3743124 -5.540362 -1.0739706 -4.5438128 -0.26521775 0.3069501 3.1953123 3.0508797	Thr-Trp is a dipeptide composed of L-threonine and L-tryptophan joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tryptophan.
92136114	2.0765307 2.0398128 0.1311069 -5.9183035 -0.49455738 -3.601805 -2.2695184 2.6210403 -4.108399 2.981839 5.094711 -5.9306197 1.3549895 -0.4236861 -0.86096084 -1.7590942 1.2681004 0.70984226 -5.8112135 2.0243 -4.6635046 -3.3583791 -2.198943 -7.452179 -3.1625915 2.8642476 2.566561 8.932233 -3.3062377 -3.934372 1.3402569 -2.1755588 -1.5980446 4.9147763 7.301269 3.6394475 -1.839963 6.0936565 -1.657022 3.5821192 -1.0794044 -3.7022707 0.54609245 -0.79728395 -5.6977935 -0.5137351 0.21652475 0.8225634 -1.361198 4.7388635 5.109881 1.7694935 3.2043128 2.6216543 2.115665 -2.6346395 0.87454885 1.987236 -0.23222461 -2.8739316 0.24391069 -5.6543827 2.1039853 7.8056316 0.8063282 1.9039456 1.7462646 0.7272527 2.417966 -3.105984 0.03146638 1.37242 -5.506007 1.5799289 -2.1289794 -1.0121742 -3.4043262 5.423323 2.99232 3.3589442 -5.7266917 -0.73171157 -1.042991 6.134828 2.8231237 -3.2315035 0.7423979 -0.2301614 9.462829 -4.1048036 0.5069884 1.9710466 2.039043 1.0955687 -1.2655224 1.0811211 -0.62010974 -0.139111 -0.04172398 3.7069194 3.329088 0.51588595 -4.7245574 -0.58460504 -1.7532535 2.5646176 -2.373305 -0.83121115 0.1351469 6.403431 -4.5976357 0.93015397 -4.947479 -1.0360117 1.2394613 -2.364635 -1.0399054 4.2432 3.2824342 7.128761 5.536764 1.6731166 -1.1297067 0.22337566 3.3757699 -9.537236 6.6801696 7.431541 -1.9217821 4.469032 7.524469 -3.7805467 -5.9703 4.0246253 3.8922548 -2.7533326 2.2441761 1.106846 9.100109 1.5599089 -3.316773 0.06896802 0.16111863 3.6190183 4.529554 -9.7309 -3.9357684 7.11658 -5.3539896 -0.639295 -0.8125831 -0.8321837 -4.7559643 3.2673483 -0.2319819 -1.3310554 2.1367738 5.0365195 7.866705 -2.1759222 -6.8718853 1.302866 -3.8125935 -4.683548 2.0454235 -0.98459196 4.38515 5.7239203 -2.9958024 1.1672746 -0.5240838 5.351523 0.076246634 1.3504062 -2.0155413 -1.7924464 5.7452984 4.2899213 -7.523924 -6.4487443 1.8867332 1.1333565 -2.5583062 1.7867734 4.241868 2.3073463 -1.3366079 0.17955734 1.7740202 5.8534684 3.2983327 6.901874 0.3598338 -2.4815323 0.62476146 1.3688458 2.6125827 2.895178 3.509488 2.1076899 -1.5619293 -0.12597999 2.5382602 3.4169576 0.64564085 -2.8782578 1.6662114 -0.46657026 1.3545643 0.7354016 -1.6489781 -0.6515199 1.6234958 -4.3800755 1.0176926 -0.0078460425 -2.7010884 -2.8851056 2.19313 -0.66791004 -0.26741332 3.3662453 -4.299087 1.6890519 -8.041559 1.7941676 -2.8375566 0.4314157 -4.3075104 5.9062905 -0.80881643 0.8256309 -2.2551005 -2.8604698 1.5057105 0.1628514 4.4011927 -0.7154942 -2.0473182 -1.7790836 -2.6247077 -0.8132285 1.6285411 -1.5875876 0.70766413 2.6697545 -0.02880375 -0.34833637 -3.3243701 3.2831092 4.014571 0.31818655 0.18895914 2.742688 -0.9257324 -0.80130774 4.881623 -3.3560638 -2.8171844 -1.6341958 0.4707067 -2.5516496 -2.3400195 -1.3510021 0.91601115 1.333598 1.9645398 -1.3042787 4.989667 -1.2250961 -2.7538855 -3.860752 -0.3071964 1.9484761 1.5771745 3.6731293 -1.5955342 -0.62501943 3.0345304 -3.1676586 -6.397258 0.7993037 -1.3580923 0.27000263 3.97715 1.3657275 -1.2100146 -1.0130494 4.3558226 3.4062934 4.398655 0.4202407 4.206942 -2.0213974 0.3719133 -6.084422 1.6285275 -0.045917265 1.0450002 3.733127	(Z)-N-cyclopropyl-11-methyldodec-2-enamide is an enamide resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of cyclopropylamine. It is an enamide, a fatty amide and a secondary carboxamide. It derives from a cyclopropylamine.
23651873	0.012455657 3.5408356 -0.25869572 -4.1671476 -2.9466476 -6.0887914 -0.96005154 2.3460393 -2.9621575 3.2908976 1.9108822 -5.3050303 1.5017595 -0.7053419 -1.4228259 -2.2811887 2.1819496 0.5197607 -5.7983103 3.1959372 -3.3993723 -4.240067 -1.5042862 -7.470726 -3.0314558 1.1811454 1.5623841 5.2909236 -2.865581 -4.159664 -1.3906047 -2.6631224 0.016986743 5.2879944 3.3068395 4.071144 -2.721281 6.8112574 0.7096884 6.5441375 -2.286587 -0.49292815 0.50238776 -1.0720887 -5.0882506 -0.78767073 -1.0420651 1.037469 -2.124357 4.057045 5.114011 1.1547421 2.1247804 3.9945722 4.1436143 -0.031115174 0.8515406 -0.016974151 0.30348867 -1.5329759 -1.0614927 -5.3681765 0.49674693 6.943167 -1.5634406 2.8156843 2.1552796 0.21689978 3.9026546 0.78762543 2.3126316 4.035365 -4.4772263 1.3646629 -2.4240053 -2.6114066 -5.1208305 2.5987759 1.0264736 3.851731 -5.5172486 -3.272191 -1.1822186 4.168029 3.4530544 -2.9220288 -1.0749158 2.6914704 5.413863 -0.47083968 -0.09686734 2.6971896 2.0845127 4.067323 -0.8123021 0.7878579 1.733396 -2.650036 -0.250737 0.57113683 3.4675164 -0.33210504 -4.9196315 -3.785682 -3.8417447 0.92591524 -2.9325597 -1.2658038 0.26784396 5.1041093 -1.3763211 -1.0735012 -5.4402637 0.3282447 -0.50105166 -0.78052586 0.95238066 2.767415 2.4874454 4.0411787 3.6050568 1.0005441 -2.915533 -2.1399508 1.1400679 -5.75896 5.8296585 5.7380743 -1.1886877 1.8870369 5.5977907 -1.3004652 -5.6531153 4.091868 5.205802 -0.01965908 0.059205845 1.8889844 10.719462 0.08081562 -3.886619 -0.044973478 -1.1930829 4.040793 7.342142 -9.597712 -2.6937435 4.0521398 -3.5484862 2.6483808 0.20905161 -0.8877953 -5.408874 2.4329746 1.2776052 1.4850098 5.8673086 5.4930353 7.319085 -1.1519613 -8.048453 1.9163166 -1.1953183 -4.7964425 0.4176109 -3.0528471 7.1969795 5.676373 -4.8710804 2.6829708 0.7906254 4.075532 0.73995125 1.6878697 -0.3914109 -1.5871782 9.157509 5.4213476 -5.1854815 -6.660136 4.47154 -1.5167637 -4.733096 1.5050321 4.794397 1.562056 -5.8596497 1.0609055 3.3494527 3.8806267 4.3964496 6.4573436 1.9662282 -2.558017 -1.8801212 0.04875958 5.026463 3.1849008 2.1783245 -0.19070745 -6.1535754 -0.21618079 2.396114 4.3243194 -1.0339721 -3.4309773 3.0842016 1.2498568 3.1684427 3.5820725 -0.48231164 0.8856176 1.035601 -4.054114 3.692128 -0.56666523 -5.625968 -2.462167 7.100666 -0.33789462 -1.0460427 4.991329 -4.4856825 4.589685 -10.470285 1.6910133 -2.4193172 4.3493705 -4.583493 3.467151 1.4629724 2.8011253 -4.0369563 -3.994709 1.8447219 1.7960746 4.6370435 -0.9959097 -3.6473153 -1.1235954 0.022167943 0.9767444 0.24076204 -1.6111051 0.26851824 -2.8212333 -0.01886496 -1.2194015 -3.6679926 0.82248306 4.6576705 0.84665114 -2.2314734 0.9696738 0.41917175 -0.3476421 4.1563787 -3.5042787 -0.7659502 -1.2100233 0.25917524 -5.288423 -0.1614981 -2.8769314 0.45082548 0.8205 2.0471902 -1.7248251 3.1218364 -3.404912 -3.8714185 -0.2463989 3.0529068 3.8172078 2.5971034 1.9683268 -2.6753461 -2.061001 0.7180102 -2.3344436 -6.6615295 0.293013 -0.7763213 -0.7779076 3.2387993 -0.343333 1.3767978 -1.2940416 3.263759 0.87285066 7.346105 -0.6976431 4.43161 -1.8699363 -0.46204847 -5.1453924 2.1210277 -0.8627585 4.35748 4.8820024	Tensyuic acid B is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
23615314	0.53549826 1.8674449 -1.1366658 -0.2786189 -1.5830677 -3.6870391 -2.6749766 1.2072568 -0.0973949 3.3408196 1.0477682 -2.131584 -0.34123755 1.7772317 0.44102737 -2.1083584 1.1569085 -0.29941702 -3.2961922 1.0554413 -2.7028131 -4.3747025 -2.9399624 -1.1561351 -0.6733538 1.2670722 0.7773027 2.907818 0.20847875 -3.2909465 -1.2219533 -3.030146 1.0216099 2.3418376 1.9809147 1.0172491 -0.017980441 2.511785 -0.18024503 2.0630589 -1.7615706 0.39765835 2.6770701 -1.4232111 -0.73255175 -1.1680616 0.4847847 -1.0779887 -1.0340251 1.6813538 3.8140304 -0.060926378 3.4312103 1.8245971 1.062823 1.145401 0.42684764 -1.75429 -0.8779999 -0.28143066 2.4296134 -1.5570596 -1.5997177 0.9669303 -0.53808314 0.06511071 2.0095088 2.3019874 1.2129468 -0.9983547 0.51307577 1.1275488 -2.2994986 -0.60831934 0.05722806 -1.7046483 -0.9432109 2.557187 0.3661096 2.2814698 -0.101263344 -2.8106792 0.7380684 1.1099211 1.4725637 -1.9173768 0.10888933 0.5536159 1.6968994 -1.3503366 -0.0013995171 0.9927981 0.16513717 0.21102504 -1.7379265 0.86725384 0.093622565 0.23263553 -1.631141 -1.6329778 -0.5619415 -2.2054696 -3.2798343 -1.2966444 1.1602545 0.3471162 0.25089654 -2.6647 -0.30224308 1.1377778 -1.8151644 -0.9987321 -2.1004016 -0.0030401498 2.5786161 -0.052316047 1.090795 -0.94975543 1.867887 1.3999847 2.5150442 -1.32423 -2.9157515 -1.7254503 1.9838241 -3.813191 3.6764457 1.9490063 -0.88354117 1.9870785 3.0080564 0.66845566 -2.058767 1.283057 3.4640522 1.656915 1.3623947 0.6405218 2.3962393 2.207322 0.34413737 -1.0525403 -0.21937317 2.8805172 3.46416 -1.7018453 -0.39820266 1.2900645 -0.92081606 -0.4836094 1.4972352 -1.3943558 -4.6921144 -0.23756774 -0.6522658 -0.58470756 3.7055902 0.9811468 1.5784092 -1.2222164 -3.1747458 1.1560042 -1.3943259 -2.4806776 1.7819397 -2.1695347 3.9798875 1.846954 -4.0670886 -0.50686496 -0.0644663 1.8248048 2.1688802 0.37888253 0.7561105 -1.1043091 0.99355626 1.2781734 0.36558813 0.39265233 1.5898322 1.2169138 -3.0418 -0.98157454 1.3441485 -0.7878673 -3.0273135 1.9196362 1.0344223 1.1538215 2.254377 1.5339491 0.17400141 0.7137109 -2.213308 0.66744816 3.2116213 1.5389367 0.19968426 0.4142806 -2.6078804 -2.9389622 0.33344758 3.8875623 -0.017473646 0.32414508 1.548937 -1.2389336 1.2611324 1.3175017 -0.11515907 0.8443976 0.77218646 -2.2293677 1.5143209 -0.5745151 -2.1916668 -1.5099496 -0.16837868 -1.3513432 0.8825805 -2.474223 -2.224315 1.1941932 -2.5490513 -2.0090384 0.61348176 -0.23145892 -0.96801883 -0.6206613 1.2389916 1.802371 0.7778736 -1.3871517 0.26389498 0.029855134 2.8935437 -1.2190576 -0.8621923 -2.1748936 -0.47590986 -1.3237911 -3.186456 0.42251235 0.36482275 -2.3408902 0.23614216 0.86871284 -2.9585457 -2.3428006 3.665751 1.9556227 -1.655118 1.3567195 0.4843365 1.1553946 2.9736507 -1.6096969 -0.5776536 -1.8387511 -0.32739547 -1.8549359 -0.7765702 0.50910187 -2.1635373 -0.11272967 0.34364 -1.5843108 1.5254807 0.4109839 -0.06031519 0.40752986 1.0943131 1.7174644 2.7355678 -0.24003907 1.4094422 0.6642643 -0.81861824 -0.5680156 -3.3040447 -0.76497805 -0.2543472 1.3632972 2.8369641 -1.2789905 -1.4396825 0.4912268 2.2005646 0.21554047 1.7493584 0.22169912 3.901406 -0.6006634 -0.44234467 -3.3722978 2.0709188 -1.2091253 0.49128598 2.9964607	5-oxo-2,5-dihydro-2-furylacetate is a monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-oxo-2,5-dihydro-2-furylacetic acid.
101090617	9.666622 19.284739 4.6533785 -11.827893 -6.3054867 -29.29653 -12.512669 4.586129 -2.9701009 13.388519 21.605034 -17.010866 4.7388124 15.883331 11.039658 -9.955196 15.872665 -0.8396849 -42.661663 16.501833 -9.209406 -23.348524 -10.32274 -17.080366 -18.617449 4.001696 11.813023 28.69182 -7.8749967 -14.917961 1.5318738 -8.009995 -3.693784 14.110422 33.10012 8.259711 -0.88008904 13.220122 3.056759 2.5706196 -6.3585267 0.39657065 -0.74844384 -5.8728065 -6.68732 2.5031235 0.06693308 3.7797604 -2.7825983 18.77016 17.6801 2.834434 10.525165 8.416974 8.484482 0.47595322 -11.421863 9.525426 -1.022532 -8.348581 3.2925003 -15.225878 -2.054809 20.587513 -3.2759311 1.003542 10.956259 4.3960094 6.599027 -14.076607 9.507028 2.961343 -18.360794 3.8898942 -3.69342 -3.99161 -25.569199 26.209055 8.597457 15.292863 -11.358885 -2.5364218 -2.4761736 16.705448 6.3549905 -8.340859 0.87533206 -3.9641416 26.691576 -9.179894 4.3217163 -2.21915 4.9267488 0.82747793 -3.223187 1.8347236 5.814789 3.5885732 -7.612224 -0.39585078 13.971886 -6.631612 -21.368263 -4.8554854 5.11122 11.995579 -4.4361863 -0.32408345 4.4100575 8.214296 -11.258408 0.6342407 -11.157596 -9.176408 16.106977 -8.904901 -13.609715 14.559892 17.023972 22.729214 22.03009 0.20508409 -3.8022268 -0.8876545 17.656414 -38.370983 26.093115 22.584768 -15.458907 15.398517 11.127632 -1.1718214 -21.875475 16.421717 32.084366 0.010401122 3.8179183 -3.7684872 28.010332 18.688963 -8.783005 0.4888399 3.3763707 9.795256 28.289482 -30.605755 -11.849624 17.71293 -17.143105 -2.209524 2.9997365 -0.21642856 -25.75118 10.682502 4.382171 1.6078329 13.716787 18.329384 28.570063 -9.8122835 -26.489758 10.7952795 -2.9044006 -10.314745 15.302816 -2.0898316 32.824215 21.493362 -14.420044 -0.34665787 2.6270096 27.634525 5.4396787 3.058735 -9.260414 3.494472 23.691963 15.718717 -11.101226 -6.62263 -1.5981793 1.292718 -26.36493 -3.4358065 9.27948 0.310469 -10.0142565 -4.248087 3.3965483 6.680216 11.597676 18.140858 5.930089 0.073402 8.645567 11.565502 17.687935 -1.3868768 8.18445 6.0499554 7.7667418 0.05639784 6.6957073 11.34251 5.1110744 -6.099725 2.436096 -8.7738285 10.12699 4.45578 1.7375689 2.80933 2.2284906 -12.226269 3.1946504 3.0391862 0.7298149 -6.6043997 9.572003 -7.245012 -1.283748 5.3266196 -10.303059 10.11107 -20.121067 -1.9091275 -14.522654 3.112011 3.409915 9.477212 9.575001 11.421459 7.8086863 -4.6395674 2.445511 -4.22436 10.339312 -6.1448874 -19.754148 -20.396338 -9.696811 -3.3380816 -1.4611714 -6.6761775 7.8471546 8.992358 -5.451302 -5.562743 -10.146943 6.054484 10.445173 9.602761 -2.1115506 7.769632 3.881927 -1.3264033 9.332848 -12.014853 -11.993577 -3.643331 -1.3035073 -13.735703 -5.263589 -4.0688825 -1.0278405 3.4591591 17.914522 3.917155 15.837373 -2.008493 0.66683996 -7.9175396 -1.3596883 8.786265 16.171223 18.856789 0.63306373 5.4457183 11.767666 -0.04614751 -17.17516 5.5463195 -8.8025055 10.709161 16.864973 -2.5158093 -3.9064965 -5.6823673 19.870827 13.102725 11.574267 0.2161843 21.232971 -3.6951578 2.1381786 -17.8825 -1.0010334 -1.9225026 11.526092 8.56381	Papulacandin B is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a disaccharide derivative, a papulacandin and an organic heterotricyclic compound. It derives from an alpha-lactose.
132282127	6.8819003 22.777048 5.235973 -7.504169 6.5398936 -29.9826 -3.9386983 15.085567 8.630227 15.191829 16.310965 -14.349887 -2.9868531 12.366173 7.801491 -7.0514255 11.127882 -1.6926914 -42.626366 18.44141 -21.398716 -23.526653 -22.092358 -19.325594 -20.880838 8.330414 5.101744 23.198414 -7.4787855 -15.991851 0.77711254 -0.28533244 4.0212765 18.998611 27.817087 8.884481 2.6590304 23.258087 -0.71504235 2.3253589 -15.744271 1.0085218 -4.886856 -7.6894073 -19.868986 -0.25674027 7.1792574 1.1211455 -2.152299 16.082493 22.854729 -2.2599936 15.424859 10.096266 22.29168 -5.3346868 0.6369766 3.2446535 -8.5616865 -13.748725 4.8807793 -13.963552 11.1483345 21.345705 -6.1072364 -1.8230284 6.7562914 3.4092765 6.6950097 -0.9453755 1.2849535 9.275506 -25.61133 11.92516 -0.5206672 1.4655253 -24.442795 15.139752 6.5371137 8.796846 -13.903132 -11.350318 -0.8636859 11.417704 4.0218673 -4.6644907 13.5145645 5.9452696 21.041084 -13.491636 -4.7268305 -1.3162543 9.23452 3.772047 -7.700841 -2.599864 16.281311 -3.446809 6.8970985 2.2157369 14.0390005 8.555311 -15.7661495 -2.8944306 2.467811 1.0439177 0.43127418 -1.4931929 7.560638 25.2998 -21.39975 -2.8691926 -11.8577585 -3.8747082 19.162512 -6.5203238 -5.729557 5.0429893 17.356438 16.761152 21.53278 -0.24780163 -27.751682 -1.8305575 14.475079 -31.919209 34.78426 18.40729 -10.040885 24.374056 13.839482 -0.11001785 -23.859783 25.047493 34.316784 1.3412063 10.6586075 0.12100008 32.29738 22.42746 -4.2502995 -4.888569 4.9803715 18.07445 33.74902 -26.835617 -11.230718 33.778473 -29.548225 4.3782887 18.71989 2.057534 -26.69535 5.0436454 -9.025899 8.057906 25.17355 25.018166 31.725468 -15.260119 -21.95523 2.0093026 -25.27949 -10.326831 10.78402 -11.184436 38.47401 17.154726 -19.840189 -1.7587197 9.932786 16.954056 13.431924 -6.720114 0.00026410818 -6.505808 30.374434 13.323127 -4.5465646 -4.8563833 -0.980965 -2.2248924 -11.457863 -1.4738538 16.976013 1.437814 -2.0489426 -7.527782 3.3737457 -1.0490606 18.24738 15.541382 4.8541164 -4.5646 -3.1974397 11.280132 4.591265 -2.905681 -0.2861566 0.16096349 -7.9323835 -9.675898 15.277383 20.358198 5.0285754 1.5947601 1.3756888 -4.8311934 11.168186 14.54877 4.6522255 3.9178796 -1.5921997 -0.2334781 0.41583323 14.845127 -5.5155053 7.3985734 13.393348 -3.6281228 -4.491448 -7.3913445 -9.49562 11.532938 -20.183573 -11.869527 -10.542383 2.3841133 3.0596406 -0.4223972 0.7639924 13.39548 -5.9614916 -5.406618 -2.5571218 1.8858415 22.92895 -4.4378757 -8.919081 -8.873583 4.1674128 -0.9077934 -1.8750591 -5.5152783 14.7559395 -0.21852109 1.5191312 -10.512632 -4.6215677 -0.84946287 16.780478 8.869669 3.7959707 3.2317781 -0.32655728 9.754832 7.085458 -26.566818 -8.166088 -2.2776515 -6.482695 -11.282801 -5.6907377 -3.4490073 7.397023 -5.260443 12.329261 2.6460152 12.553629 -7.352899 -1.3571998 5.3315816 13.303484 -3.2319202 25.871769 11.940714 -4.1447663 -15.819025 2.221797 3.0555382 0.46355775 -7.1177964 -7.6335654 0.9742014 14.660286 -12.747098 -2.4177716 -8.742854 14.142339 -2.8341055 14.210084 -6.997421 21.316463 -6.4107137 3.9459822 -22.233383 -2.0380278 7.2533264 8.542753 9.342015	Oscr#13-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#13. It derives from an oscr#13. It is a conjugate acid of an oscr#13-CoA(4-).
192813	1.7787114 11.51518 -3.4350185 2.3931854 2.6236603 -13.74328 -5.8904595 4.7413974 6.226053 4.4907703 6.8634915 -8.017233 -4.3738556 11.706389 1.4888623 -4.7693214 2.968464 0.07109764 -17.38895 7.3693476 -5.0286884 -7.222535 -14.103456 -2.3613367 -7.3021865 2.886585 -2.7828946 4.490364 0.7714259 -6.3314996 1.9229937 -0.94752824 3.680986 6.784585 12.11066 -0.73443305 1.4736483 4.980013 1.0988013 -7.1429553 -5.850145 3.7237217 -0.14004263 -0.37118065 -8.497185 -0.93996155 4.758617 -0.399999 -2.5062253 3.8732808 10.317562 -3.028241 4.580312 5.5400796 6.607292 -1.5374955 -3.7791572 -1.641308 -6.783506 -2.5228648 4.058097 -4.980376 2.7835965 8.742951 -4.644049 -0.34970438 2.3587933 5.1691947 1.5112631 -1.7139252 2.2930167 1.6289003 -6.239697 2.4250188 0.42293003 2.1793752 -7.7377176 5.9604445 1.9669024 2.178481 -2.9805331 -6.9601297 1.3820895 2.6387472 -4.1042004 -1.5620424 8.325755 2.3933077 4.69201 -4.4431324 -1.3124604 -3.4718573 2.822797 -0.8473312 -6.531515 -2.0125043 6.997301 -3.387082 0.8570957 -1.9752848 4.6970406 2.7352877 -11.550944 -1.2027267 5.477854 0.66677886 5.526916 1.4610999 2.5091488 4.9649715 -4.80581 -1.3367082 -0.35457978 -2.6368577 12.330575 -4.3086004 -2.2581878 -1.7573915 10.810072 6.493491 7.404579 -0.08054176 -13.804752 -2.091762 7.2331057 -8.824921 13.360397 6.064602 -2.9841046 8.208701 0.4339773 4.865653 -8.977894 7.907132 18.013824 0.7312889 8.803409 1.2631624 9.602916 9.691203 4.3721037 -3.0882118 5.272947 6.2711077 12.426285 -0.12749156 -3.1988761 14.057707 -10.903989 -0.15355031 8.996419 0.8566148 -12.49384 -1.3965139 -0.469815 3.7896056 10.920468 7.351775 6.873246 -6.309487 -6.3562517 -1.9575884 -10.8839035 -1.9360912 4.209931 -6.6558743 19.046036 4.623945 -7.498866 -2.8027625 3.3683121 0.7619376 8.300535 -4.7430916 -0.94757986 -1.35532 10.0171795 2.0011127 3.875179 5.408183 -5.0579395 0.19015515 -5.039625 -2.5444493 4.526263 -1.05765 2.301812 -5.487536 4.789735 -5.3527775 8.060054 -0.29299685 -0.31046718 1.3343495 -4.0929384 5.9605646 1.4421422 -3.4347649 -0.91569406 -0.5380573 -1.729824 -4.379131 3.6371121 8.551719 6.6225333 0.6693324 2.6245246 -4.532663 5.269846 4.79639 2.7539275 0.8717275 -1.924495 1.6419472 -1.6989282 6.267976 1.2679725 5.918193 3.744867 -4.7831206 -2.7464755 -13.750008 -2.990712 3.2107902 -4.1294465 -6.6419067 -5.521866 -5.3968906 0.6915987 -2.362894 1.373935 3.5549746 0.884718 6.369988 -2.8970418 -1.3554735 5.791658 0.1268737 -3.7054176 -3.4337933 2.9945283 -8.191962 -7.881308 -0.60610265 3.8100824 -2.6800516 3.2748868 -4.4959044 -2.3781466 -3.1286497 8.862778 4.1243205 2.2415624 4.758098 3.5004253 7.8057437 1.1109841 -11.375849 -6.419678 -1.7873812 -3.9353654 -1.6823462 -1.710884 2.465063 0.122940406 -4.7710805 2.6392548 0.89868575 3.7137182 0.60933155 1.0227215 2.8849225 5.5210037 -2.0448163 12.886822 6.3044996 5.237763 -4.601202 -1.9252646 3.4666889 2.2896366 -6.9977474 -3.1835482 1.8684344 4.22481 -7.874621 -4.537788 -6.647352 3.8577514 -1.1430547 2.0626047 -4.57477 10.682125 -3.5118382 2.7119107 -7.2470164 -1.8462764 -1.6167787 2.5465493 3.0244617	Cytidine 5'-phosphate 2',3'-cyclic phosphate is a 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a cytidine 5'-phosphate and a 2',3'-cyclic pyrimidine nucleotide. It derives from a cytidine 5'-monophosphate.
11685945	1.6936128 9.979986 -6.9144554 -4.028764 -5.7674265 -8.252747 -11.119756 1.569505 3.8990803 9.109777 5.090143 -7.1496305 1.1712463 20.77839 8.13526 0.57659596 13.432896 -2.4387107 -21.806047 11.735495 -5.6448555 -14.819868 -5.732299 -5.507375 -7.2223396 -0.8307096 -0.025442721 16.09437 -3.2842507 -9.070373 1.9866154 -3.3404975 2.293172 12.48757 13.267216 3.4394124 -2.978222 9.809979 -3.4793432 -2.28704 -3.606791 7.215998 3.8513021 -8.370081 1.3624753 -9.514538 4.570966 -4.041386 1.592971 14.423629 11.423659 -9.013174 10.435614 2.9566512 6.0690556 3.5744758 -5.930109 0.18428525 -6.7492986 -1.9072686 3.905911 -5.689996 -3.3086994 12.89964 -5.0047865 -2.0894148 2.7907825 10.979616 0.26210776 -1.6064768 2.3897824 5.0587287 -12.069168 -0.71376187 -0.7291576 -6.075802 -13.36132 14.659593 10.793928 16.51001 -6.865838 -5.068672 1.8575917 9.035293 3.0614617 -6.5414634 2.4078243 -6.531723 17.372347 -7.1155796 -5.855088 1.9594331 1.448568 4.4915175 -1.9632596 4.523775 3.3028033 1.5413095 -3.1894624 -4.2827344 4.178203 -12.762405 -14.517307 -2.4321113 10.1298 1.9578885 2.0576496 -12.75615 -1.7201306 3.4787679 -7.015182 -1.9791409 -5.9794703 -0.5930481 12.01606 -7.4201217 3.4735832 0.74536633 7.836066 7.7952824 7.8209405 -1.3471079 -7.8787746 -3.750843 11.82818 -18.661283 18.182926 3.0293427 -8.08207 9.872772 9.40564 1.1444596 -15.790229 8.918595 18.81903 5.4484763 1.6731002 1.1585677 11.412049 17.81181 -5.244102 -4.502967 -7.1574206 2.8598495 13.473149 -9.630469 -6.468285 9.851493 -14.553917 3.2548592 5.922771 -1.1467856 -22.312588 5.6650624 -0.5034747 0.5126225 13.616368 7.864056 8.223481 -10.248442 -13.034066 2.1943066 -7.8504887 -3.985903 6.995196 -5.181308 17.473513 11.833738 -12.159359 -5.436942 2.4065313 8.308068 6.4043965 -0.23957226 0.9616107 -3.6341312 5.9719553 10.670362 -1.2604468 3.7076151 2.6710489 0.12782845 -8.434322 -5.252419 6.6610126 -9.69635 -12.574306 4.5278215 2.576052 3.2885458 10.213177 5.1559615 0.8128233 0.524769 -3.457684 1.367372 6.2538676 -4.58026 2.9972124 3.487291 0.417313 -10.757541 6.348781 11.7596655 0.07159072 1.1185167 3.2061388 -4.5998898 7.4955726 8.007272 0.80567235 8.26012 -0.94935584 -4.622212 1.2444397 2.2983732 -1.1394775 3.5765362 1.5575205 -7.5475116 3.3786285 -8.845024 -4.956724 3.4861736 -11.644573 -6.775849 0.16558501 -3.6762993 2.178956 -4.3704085 5.624946 8.746919 5.627545 -7.169492 -0.68273073 3.2039306 6.2529616 -1.0701336 -2.8694274 -8.0118 -1.4476671 -4.5465565 -4.078131 -0.631401 -0.29727486 -4.4662967 2.54964 -1.1681794 -2.4641895 -5.061789 3.655566 6.5712905 1.095939 3.1589105 2.418023 4.4517207 6.4671965 -12.591921 1.582986 -2.2974854 -6.737237 -3.6399043 -11.783704 -2.3739672 -9.4450865 -0.18015307 3.0382879 1.5989387 1.9805285 5.1516185 0.7840402 -3.2904158 0.84348273 8.0570965 8.18008 -7.8980093 6.036497 5.568657 4.6943183 -2.315235 -15.286053 -7.422049 -6.3994637 8.100575 7.7533803 -12.314272 -2.8321157 -1.0777531 6.9581695 1.185922 -0.9917472 -3.347491 17.891258 -2.1535077 -0.8067869 -14.49432 4.9613385 -3.507387 -1.5960292 9.952255	Retaspimycin hydrochloride is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It contains a retaspimycin(1+).
17756752	-0.5045191 5.0323043 -3.222027 -0.07305164 0.23503259 -5.903032 -3.5920167 0.37297016 -3.0208278 1.437216 0.6129794 -1.6084212 1.4762564 3.2184553 2.2572362 -0.9284043 2.0051546 3.1269784 -3.9353635 4.7761326 -2.4530203 -1.3449936 -0.07686145 -3.5339537 -1.2142988 -0.11389971 -1.5948768 1.9412723 -1.8169335 -2.6029797 -2.0608125 1.1860268 2.547696 3.3631592 2.2428281 2.5167153 -0.280214 1.0658398 -0.23278289 1.0810137 -1.1432558 2.1692824 1.6315768 -0.67465687 -1.0022564 -0.961567 4.5481253 -1.3743957 -0.8182162 0.3276417 2.672008 0.27020574 2.618431 2.3034167 -1.6183158 -0.04079282 -1.3142318 -2.486589 -3.2118547 -0.6845005 -0.9106001 -0.11357889 -0.47077447 2.504694 -3.9912114 1.5439705 -1.9953327 2.0010135 -2.0538998 0.57598096 -0.42862293 5.208303 -3.6096935 -3.4201186 -0.772973 -3.160275 -5.3069124 3.480813 4.7111726 6.7373447 2.0566761 -2.1912458 1.195634 3.763166 -0.8377384 0.037559614 2.3500247 -1.1607708 4.2875504 -2.0425577 -2.2576787 -3.396936 -2.8098936 2.1434572 -1.2942653 1.9716841 -1.3198639 -0.9629993 -4.8830695 -1.2075615 -0.29319367 -5.904194 -4.284263 -2.8176358 5.8899426 -0.5411319 -0.22274756 -3.857464 -1.2572069 3.1034992 0.17165369 -4.175951 -4.079857 -2.2204454 5.74261 -4.7798853 4.1971965 1.5380907 1.1206691 5.4581428 2.0000591 -2.1638055 -4.750286 -0.049317442 7.5885196 -5.954537 6.402019 3.520443 0.19436193 2.6386616 4.10533 -0.43843403 -7.00493 2.2733688 8.500303 1.7879398 -0.5921325 -4.9745293 2.0790143 6.0177383 -3.5725513 -0.14864184 0.47306934 4.0323105 7.737866 -3.507023 -2.497853 2.782003 -5.549832 3.3955317 5.3100533 -1.7135282 -7.9758167 0.73971856 -0.92358804 -2.259634 5.089328 -0.4828773 1.887854 -8.052023 -1.040951 0.63520414 -4.563062 -1.2278678 2.0490363 -4.2528024 8.64916 3.1824784 -0.6070548 -2.8432004 -2.843791 -0.9951317 5.1815186 -0.9885092 2.6322591 -2.8156667 2.5904198 2.3301663 -3.3207312 0.26364246 5.847058 -1.6726259 -4.1828494 -1.9557025 4.288935 -1.7449443 -4.9362774 2.7409785 -1.2156038 -1.4068772 9.6263 -0.27061653 1.1608362 -1.8990359 -4.2454867 -0.34377816 4.854697 -0.1696172 -1.1214026 -1.9247484 2.3549256 -7.457294 2.7339537 2.004141 -0.89300525 1.9967774 1.7851839 -1.3188964 3.5062737 2.9643242 1.0721381 6.9458227 2.5355883 1.2013761 7.66071 2.7456942 -2.3775504 0.071307406 -2.011522 -2.0981712 2.8350992 -6.625938 -2.5975924 -3.0055647 -6.569207 -1.4057157 2.7719553 -2.2189221 1.1270797 -2.3366997 0.42408437 4.587344 2.6404808 -1.4551816 -0.5271826 0.90264463 -0.9765513 0.6576433 0.69969916 -0.8440442 1.8915439 -5.665792 -4.2790227 0.5582705 -1.6062746 -3.9661832 2.4862018 0.98215723 -2.7472806 1.8059635 3.9883592 4.5665493 -0.13558398 -0.0591013 -2.984848 1.7707994 4.8984613 -5.485694 2.036592 -5.2190127 -2.156226 -2.4359436 -6.370542 2.1884003 -5.586461 -1.8673675 0.8784676 1.6709131 2.7476146 2.7566085 0.060645666 1.118255 1.3016951 7.404675 6.9442124 -3.5821967 2.956944 2.3012254 -2.8564467 -2.679358 -3.4079995 -5.616342 -2.0888667 4.467158 1.5954171 -4.9413886 2.1002073 0.8959818 4.0071707 -1.422604 3.7825034 -1.8987412 5.066669 -1.5586731 0.49873963 -4.3672733 1.017665 0.19883725 2.900548 2.0361085	Dihydrocamalexic acid is a monocarboxylic acid, a member of indoles, a member of 1,3-thiazoles and an imidothioate. It derives from a camalexin.
20573881	-2.0828695 1.6404202 -0.721662 -1.0352879 1.5530312 -6.8594017 -2.541767 1.5196037 -1.0260081 1.0050037 3.884811 -3.6201906 -0.27453068 4.696892 4.415873 -1.9404957 0.336982 -0.63372874 -6.989705 3.8341448 -3.993976 -2.676673 0.08980545 -3.9390354 0.3826229 -1.3382884 -0.74718064 3.4344828 -3.4176657 -0.87960887 -1.7461095 -0.35415408 0.96183676 2.9567468 -0.40306765 2.7918172 -0.050423138 2.449965 -0.59703875 -1.50966 -1.501321 1.394701 1.6624496 -0.7311379 -1.4432642 -1.6258292 4.5361357 -2.276361 -0.5069266 4.690251 3.2077496 1.6382344 2.9890106 2.1426954 -1.6983496 1.9931412 -4.449306 -1.014026 -2.3822324 -1.0018649 -0.34840274 -0.64391696 -0.89650285 0.2257384 -2.126777 0.5668232 0.09198251 -0.53308916 -0.0567365 1.9223294 1.9314685 0.43811896 0.25504088 0.9998723 -1.9411099 -2.9191115 -4.5616693 5.779748 3.7550163 4.514594 2.197376 -2.5571704 -0.27160692 0.14786583 -0.7082627 -1.3228632 -1.2231677 -0.30942738 5.0239663 -0.79912746 -0.4137875 -3.8181221 -1.8272549 1.3616364 1.1902893 0.064330615 2.8187182 -1.1111114 -3.4466891 1.1304436 -2.6506371 -1.3756168 -4.4455075 -0.13274366 2.2067087 1.0417728 -1.3936116 -3.5516853 1.5191807 0.1572464 -4.7779083 -1.8222209 -0.3928186 -1.4752362 3.1186857 -1.5347507 1.9251695 0.79505265 -0.401393 4.8488865 2.2999308 0.09080486 -3.6781912 -3.531789 5.0360966 -3.4025273 3.5426912 1.8345224 -0.6536356 0.6034909 1.967709 -0.55065745 -2.628298 1.0904485 3.3371603 2.2748783 1.0143913 -2.9952388 1.1490767 2.5720458 -2.9684987 0.08563972 -0.6885683 0.9707615 7.7342405 -2.8507235 -1.733776 1.0883431 -2.024248 0.6867871 5.8552513 -3.5358996 -3.3547301 -0.43933713 -0.87010056 1.9818554 2.7974951 -0.63736033 1.3388497 -3.0404236 -0.9560412 -0.13166997 -2.5990674 0.5605291 2.9142976 -1.4986835 6.1274996 1.2738701 -2.310768 -2.7637339 1.9820824 0.8929063 3.926136 -0.98077345 1.1180116 -0.86936367 3.7970328 1.7284226 -2.7163482 0.20855749 1.9826597 2.666958 -4.283134 -0.34500238 2.509667 1.0327988 -2.4319293 0.8500671 -0.3822079 1.0346781 4.1473303 0.4839896 1.6175685 0.80600524 -2.8819497 -2.1924322 3.5504322 -0.08997676 -1.2436321 -1.2897308 -0.6560708 -6.3374496 3.2593474 2.4986486 0.5671295 0.8473813 -0.92881304 -0.08480623 2.84964 3.3045406 -1.8518249 2.385891 -0.82185096 0.4775327 2.8249729 0.7996587 -1.160348 0.24274495 -1.1477427 -2.3136098 -0.59693724 -3.768705 -4.281821 -0.52847403 -2.7757385 -1.8798422 2.5730276 1.1514853 1.1483215 -0.75038445 1.1903394 6.2136 1.6482487 -0.22554845 -1.9353666 -0.3744257 0.1527746 0.72426414 -2.0001445 -1.6503205 0.20254391 -1.8752717 -1.0276799 0.20719811 -0.56745523 -0.67372966 3.0888913 -2.1305797 -2.2781541 0.52975893 -0.34913436 3.9831622 1.7301646 -0.015955966 -3.2512608 -0.4985848 1.2141324 -3.314053 0.11979396 -2.2577384 -0.41397944 -2.091867 -1.3089161 1.822657 -3.4862692 -2.6524804 -0.8191852 1.6179705 -0.23106393 3.4036515 1.1655836 -2.150967 -0.26151204 6.340685 6.522677 -1.24559 1.7480599 1.1333754 2.3025215 -1.446703 -4.4032507 -4.236091 -3.0055814 4.5001297 4.779989 -3.4272466 3.7221882 -0.9137313 4.972704 1.1028792 3.0171356 -1.025359 4.9055567 -1.3546534 0.47097316 -2.437941 0.18689023 -1.3247931 2.7521088 1.9433826	Resorcinol sulfate is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. It is an aryl sulfate and a member of phenols. It derives from a resorcinol.
16653	4.2071643 3.357856 -0.6676596 -2.0097308 -1.9865613 1.4293624 -2.9574022 1.0817845 -4.9470024 2.5392866 3.70205 -2.9868789 -0.25307134 2.1694698 -1.4996456 -0.16192615 3.6093345 0.7763981 -0.42471454 2.3833482 -2.4470627 1.679593 -5.390906 -3.4177437 -1.4827285 1.546379 1.4258504 5.907704 -1.5272129 -2.176597 0.50319445 -0.096434355 -1.1893488 4.305226 4.270984 -1.5663619 0.4082513 1.1940713 0.9398006 -0.023741648 -3.3660538 -0.7727254 4.158933 1.1522791 -1.8705053 0.6024831 1.7161303 -2.6958523 -2.0728247 0.55100745 3.3166895 0.07273632 -0.91786236 0.10990937 -0.12655781 1.5648955 0.833022 1.1087786 -2.0581472 -0.67579937 2.586617 -3.2637753 -1.2534574 4.8064547 -0.2973593 1.8199263 -1.0900029 0.49355936 0.6873526 -0.07407859 -0.5842388 0.71758723 -0.5914625 -1.2853509 0.727649 -0.8183526 0.27333745 5.008286 1.6345658 2.1562033 -4.4600143 -2.3687332 -0.84888375 4.940177 3.5451543 -3.671273 -0.4790767 -1.7745728 6.820371 -3.1750364 -0.34790665 -0.9534445 -1.4010695 2.5876362 -2.9232547 3.821907 -1.9913691 -1.7016914 -1.7305033 1.450411 0.32260087 -3.1829445 -2.80813 -0.40259945 -0.23361385 1.1567239 -2.0952237 -1.541583 -2.194917 3.7431374 -0.9826559 -0.13684747 -0.32015863 1.2249625 2.931716 -2.14241 -0.7349736 0.44637814 3.2381458 3.61307 -1.1966541 0.59798765 -1.2628856 0.22287616 2.0506089 -3.159465 4.8230915 2.5540493 1.5347295 3.3052225 2.4258332 0.5322233 -7.1139746 5.9933634 3.6110244 0.8584807 1.9558455 0.7133983 2.4117882 2.798799 0.68902767 0.26701832 1.3682624 3.5632434 2.2069695 -1.3290691 -3.8824449 5.5844584 -0.002872482 2.367863 -1.4848118 0.34230185 -0.92788005 0.109260745 -1.276345 -1.3918943 -0.17330942 1.5719321 3.067991 -2.2408028 -3.7528484 -0.67907745 -5.3152895 -2.786379 -2.3228326 -3.9626837 5.0108223 3.9216533 -2.0939865 -0.7727807 -2.7956834 0.28399307 1.6618655 -0.3439129 -0.11306743 0.50820154 -0.57952774 2.4957485 -3.2784905 -0.6792451 2.6750853 0.09949197 -2.6108024 2.3663883 2.1360457 0.2534062 -0.090647586 0.04728294 -1.8946354 2.4436936 3.0693827 1.9670247 3.9890385 -1.940024 -2.7874002 0.79223794 0.18525833 -0.5293609 1.3411125 1.6237867 2.7111776 -0.9372434 0.5871743 2.7560399 0.90282625 2.363568 2.157116 -0.22461596 -0.65728146 4.4120574 1.025161 -1.7689457 0.27624333 0.15080553 4.625482 0.38216457 -0.7443614 -4.570341 -0.9514802 2.7548814 3.2514126 -0.9272429 -2.005816 -3.004934 -2.7547007 -0.75310713 -1.5494597 -1.335908 -1.7061969 1.8580348 -2.1144133 -1.210677 0.49532846 -0.23029552 1.477297 2.9074173 0.50569636 0.57989484 0.6332582 -2.0465267 -0.37107602 -2.1219792 -3.5517285 0.022289857 -4.1315928 -1.0761764 2.833086 0.49768594 -3.5309987 -0.13772088 4.8778453 1.725038 3.7203557 -0.26692975 -1.100845 2.6419399 2.6649542 -2.8478987 -0.7934714 -4.5733457 -2.6756506 0.8322408 -3.471951 0.27048868 -1.5015764 -0.89817464 0.11581071 -1.9198469 4.730765 2.4654658 -0.6312794 -0.34520537 1.1106108 3.5749533 3.6496818 -3.5322855 -3.6223822 -2.5538208 -2.8558521 -3.5439265 -3.984018 -1.5253295 -2.6733785 0.8757545 1.4199251 -1.6947362 -0.20051016 -2.384257 0.9661494 1.0268703 2.1367931 -0.3859642 2.7677617 0.085806556 0.65755457 -4.0851364 1.3319173 -0.83950746 -1.6619815 2.131122	Molinate is a member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has a role as an antispermatogenic agent, a herbicide and an agrochemical. It is a member of azepanes and a monothiocarbamic ester.
15708880	4.704492 5.6026845 -3.0650303 -0.5613874 -3.6747966 -6.16835 -5.226838 -1.5900004 3.136345 7.5901823 6.52984 -5.534375 -1.4731866 12.092293 3.022998 2.1557665 9.951324 -2.3684404 -10.240274 6.683308 -5.750548 -9.023503 -7.9685764 0.387078 -8.030698 2.1701074 -0.7021066 12.9079485 0.7195491 -5.0558863 0.52217966 1.8096763 0.17533657 5.240123 9.799276 0.14340764 -1.5476692 3.6254175 -3.5383792 -0.35836807 -6.252193 2.4241393 9.330887 -1.6393282 0.20714292 -2.6968877 3.067544 -2.742676 -2.6550527 5.4713798 4.6711364 -5.081268 4.761605 -1.5654712 2.9808993 6.359186 -0.7149532 5.789742 -2.2164817 0.6666133 5.438189 -4.8048787 -3.9683611 7.8059616 -3.2930837 -2.4256203 2.0047154 5.5789666 1.2445669 -4.5360575 -3.72511 1.976691 -4.4327483 -0.23025812 5.84333 -5.5959435 -2.9214869 9.339179 4.3224072 4.140777 -2.6261115 -3.3484712 -0.9689522 6.4077783 1.6981852 -6.227392 4.7398076 -3.6957757 11.740314 -5.2297845 4.3417506 -1.9650174 -3.3602915 1.8959293 -2.933724 5.2105794 -0.33755603 0.58872664 -3.3741887 -2.7354882 0.3114668 -9.370347 -8.524063 -0.17659226 7.188064 3.7235675 -5.8911157 -7.8233595 -5.254261 7.2180686 -9.180368 2.2740717 5.8483644 -0.45990348 7.8375044 -5.1660795 -1.1629869 -1.3547418 5.1851354 5.7578464 2.8395088 2.620826 -5.2259164 -4.1096063 7.585259 -10.012489 8.403084 4.2256336 -5.0667458 8.597683 2.2924395 2.810535 -8.793401 1.5404284 8.655095 4.0626388 6.0900083 2.819519 6.709848 8.242151 -5.3631167 1.3959703 0.8689069 4.4613743 1.0997972 -2.5194628 -6.1551614 4.7366405 -3.7624485 0.015883729 -1.8672726 -1.7021081 -6.5589457 0.94839936 3.0344672 -1.3867636 7.2024083 3.3034065 5.0624604 -3.8000424 -5.440545 2.4419322 -7.5223517 -2.6114347 -9.316727 -2.2132838 8.607695 1.5999231 -5.39261 -2.9993258 0.26096806 3.5100083 1.7250555 1.185628 -1.5960286 -2.7999694 0.028357197 6.780287 -1.4234021 5.0701694 -3.223872 5.2760854 -8.6882515 -0.9666219 4.7465577 -0.79980356 -2.200516 -0.08616671 1.3078734 1.4084682 7.387431 5.4740825 5.7127995 -5.375435 1.6216737 2.4202902 6.5811706 -0.6356368 0.8009395 2.3026223 4.038849 -0.6663679 5.556583 5.7560344 5.554202 6.1031294 2.5762055 -1.2934918 1.3293164 5.4649873 0.17365594 0.05677341 -4.481431 -4.5845933 2.346229 2.6317391 0.7980636 -3.3152852 -1.6730611 0.7095681 4.8653927 -7.2201014 -3.1208045 1.1689802 1.2795304 -7.5966115 -1.7933644 0.33309737 1.5888084 2.001258 0.6330552 -0.717631 5.3669395 -0.89092463 0.5348306 3.117872 3.8852534 0.44554394 -1.023253 -7.9810276 -6.010204 -2.4186993 -4.964155 3.0970373 -4.3657093 -1.9486977 0.63407266 4.4903874 -1.064919 -4.895394 2.3747385 1.2615093 -3.0077045 2.4978325 0.27495795 6.850033 4.5874896 -3.6216388 1.7271276 1.9631401 -7.2807665 1.6965904 -4.2110033 1.2165424 -5.946937 -5.0426254 1.7113017 -2.5874844 4.211842 -0.53707194 -0.85096514 0.072197884 -3.9415648 6.469226 7.6895823 -0.29355314 -1.0224527 -1.9105296 -1.5579516 -6.1977396 -7.655158 -5.172827 0.9109147 2.01438 0.4767125 -7.763611 -10.148029 -1.3555568 7.977467 3.5113711 -0.55148125 -2.8223984 11.49279 1.5373425 -2.866981 -8.974327 2.5521095 -3.1375554 1.3047694 4.0220428	16beta-hydroxytestosterone is an androstanoid that is testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid and a 16beta-hydroxy steroid. It derives from a testosterone.
56955926	-0.449113 4.068003 -4.9030714 -7.2371426 -3.538341 -5.7284265 -5.322106 4.2428336 -2.0103981 4.222682 11.466666 -9.917099 5.2964854 13.576551 7.8030305 -3.0703552 8.5274105 -0.7181934 -17.504055 0.7473192 -0.59091127 -8.741829 -0.8508539 -9.821996 -0.64345545 -4.6805654 3.392624 16.15551 -4.6729274 -3.8646495 -0.20921968 -1.9033259 4.6886687 3.5883613 5.290033 8.698629 3.2662277 4.1 1.2014921 -1.6559695 1.6181151 0.9785181 -0.48360977 -11.5049095 -1.447515 0.064237185 8.272163 -4.28801 2.5277178 9.10051 8.778462 -2.776253 6.1861515 8.598477 1.1800929 0.9373887 -8.511697 -6.2314334 -4.2355714 -4.3850975 0.08553487 -2.9017315 -0.6555527 5.850587 -5.8543625 2.0821671 3.2502935 0.30691078 2.769206 4.278967 6.85989 1.4833934 -7.505608 0.36894003 -3.9102237 -2.2046177 -11.174439 9.0042095 11.518063 5.9900026 -2.549705 -4.9970484 -1.7887106 1.5791779 1.3937223 -2.3170624 -1.3888612 -4.1715527 9.810684 -2.4407742 -4.2782626 -2.8192396 4.300871 1.768019 1.373381 3.4950867 5.7018423 0.2238329 -4.154489 -1.803983 3.33374 -9.945487 -11.447376 -4.962006 0.84926903 2.2091093 -1.3158884 -4.8415184 4.6847706 -0.9637766 -4.779006 -1.4833138 -8.464244 -2.4853523 3.8315668 -6.11771 1.5224546 2.739494 2.5067759 11.667753 6.140609 0.4374149 1.0292213 -1.1892738 7.0132823 -12.703752 9.745641 7.3178887 -4.497344 4.7795334 6.278246 0.7202765 -14.59123 4.0887995 11.779028 4.2598023 -2.5944207 -1.3916984 13.578008 11.915944 -6.4551306 -3.5151365 -5.794537 7.561293 10.891818 -17.891151 -2.1215012 1.857571 -11.265882 1.7770746 3.749039 -1.9368147 -20.734911 5.1045523 0.5372702 0.65076005 8.657875 6.716463 5.891275 -9.494855 -9.951009 2.8512862 -2.4703174 -7.2521667 7.9889216 -4.022249 8.832568 9.945664 -5.6402445 -3.4480639 1.4512576 8.047047 6.509541 -0.8141876 -2.0432115 -2.248012 9.272347 6.50908 -4.613954 -0.3157717 5.7904882 -2.7121382 -11.123553 -4.206534 6.1603265 -2.8227065 -9.19357 3.2012568 -1.1736777 1.984903 5.419587 5.5501866 3.2233822 -1.1137401 -4.5396576 -0.06786221 4.8946133 -4.0522933 -0.053316087 1.4474921 0.7627757 -7.287183 3.0827258 4.511618 -2.0480092 -0.55206066 0.9672041 -5.40302 6.6388216 2.5644193 -4.9928374 7.4666624 1.5770215 -3.7571597 5.409818 -0.14716329 1.9690151 3.483675 3.0818028 -2.8907735 2.1344643 0.37686044 -9.672194 2.319091 -10.682654 2.3478637 5.1727004 -1.440095 1.3292578 -3.3515294 4.811301 9.291962 -0.74949986 -5.754616 -0.80014217 0.17645264 -2.035958 -2.7237737 -2.817118 -5.551182 1.2293929 -2.1270347 -2.1988745 -3.5523696 1.4872284 0.6682825 1.9888235 2.3947492 -3.286188 6.279994 0.41806912 6.890271 4.334581 0.37559462 -3.9284918 -4.9007273 3.7911396 -7.9692044 2.2530038 -6.172133 -1.2603965 -10.450936 -6.2818313 1.1487172 -8.243663 5.2427855 2.557678 4.8970838 2.0861797 3.6589892 1.9192784 -3.4781318 2.6423 11.852904 6.454309 -2.0873096 3.7251523 7.2111545 4.2700953 -0.5186412 -15.329802 0.107010394 -9.791507 4.93392 6.7549963 -6.361593 3.6966312 1.3239151 10.023856 3.1935966 4.976295 2.0295613 8.807391 -1.1140233 0.0033203512 -6.950655 1.7043623 1.2848564 2.908109 3.8657036	Arugosin A (hydroxy-aldehyde form) is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by a 3,3-dimethylallyl group at position 3 and by hydroxy groups at positions 2 and 6, while the other is substituted by a formyl group at position 2, a 3,3-dimethylallyloxy group at position 3, a methyl group at position 4, and a hydroxy group at position 6. It is an aldehyde, a member of phenols, a member of benzophenones, a member of resorcinols and an arugosin A. It is a tautomer of an arugosin A (lactol form).
71581196	12.353395 27.122862 8.428628 -15.361309 6.109908 -28.531246 -11.016451 18.257822 -7.3228207 21.375412 31.286224 -21.510372 3.1949742 7.379419 6.90541 -15.173854 8.470733 8.758501 -42.87021 12.431898 -22.5118 -18.499815 -16.462383 -29.03892 -22.142054 16.9324 5.6230073 29.998182 -14.4986725 -20.863274 -0.19349813 -9.827546 -2.1279957 20.014317 33.967545 16.877256 0.9911083 33.178368 -1.6120777 13.135405 -11.667861 -15.27943 -6.1801696 -9.624415 -28.14244 3.7478106 6.467767 2.4983559 -7.4961867 13.325974 32.93529 6.3665233 23.05448 17.84349 22.46792 -14.973358 1.3518089 -1.693251 -7.9627166 -16.593456 5.1836386 -24.948103 6.8259068 28.942047 4.430616 0.09719772 8.342924 0.84026414 10.701653 -10.386697 4.2519827 2.582019 -22.82679 11.275463 -3.1633928 6.397687 -19.894081 17.330711 10.64261 7.751105 -14.324895 -9.812177 1.9920493 20.591825 5.5849004 -2.3302543 12.2663965 8.397035 29.839731 -19.598843 -0.26700467 5.807189 17.470652 -1.7140914 -9.958593 -1.8311924 14.010185 -0.4102251 9.766242 12.173606 15.83263 12.093135 -16.912943 -1.5282857 -14.980887 5.5307875 1.9468668 -0.060371175 15.070115 31.880095 -24.117205 0.55055183 -25.225058 -8.008096 14.657748 2.6308022 -11.590524 8.674769 22.745996 25.085436 38.01957 -0.99460405 -23.262558 0.62405837 23.06057 -47.44605 38.49025 32.4761 -5.822503 33.121998 26.645144 -12.54889 -21.264978 21.020206 33.57675 -3.9834032 14.9325485 0.67105883 40.106033 17.7689 -6.1062126 -5.3551903 8.2556925 21.9309 38.235046 -41.542614 -10.139332 40.05751 -32.372826 1.2322251 15.1382885 -0.9485868 -33.190754 4.4853153 -11.094987 8.236078 18.219898 32.135323 40.83043 -12.975486 -25.752525 9.720526 -23.460367 -18.082802 22.52274 -8.431179 28.077452 25.95089 -21.900412 7.7359324 8.258572 21.391483 8.803489 -3.2882683 0.8568156 -4.801845 38.755466 12.732009 -11.2489 -15.517712 2.0332727 3.811567 -11.734109 -3.4983747 21.378048 4.2795863 -7.3149815 -4.758257 10.408843 10.694813 15.81718 27.409754 0.925056 -4.5338917 -5.0986466 10.99854 7.974727 3.7248685 5.7716594 2.2790642 -11.807532 -9.1030035 14.301009 17.010693 7.7169266 -5.9413733 3.7739563 -8.382254 15.346484 9.210519 -4.122438 5.262323 10.750454 -10.329718 2.8492858 5.679608 -5.2303867 -0.6755947 21.749447 -6.500802 -7.910918 3.8950903 -16.867836 11.199087 -39.547413 -4.019037 -14.111961 -3.706821 -6.8103046 7.2446423 3.1163416 14.880874 -8.692199 -13.633903 4.6650057 2.4830174 32.83676 -7.2635746 -10.965595 -9.265414 4.1325994 -3.9849849 2.1663592 -10.667153 12.667794 6.697714 2.4712136 -6.765392 -8.644186 15.921372 24.324972 8.302881 4.226621 2.5630105 2.870792 1.0969836 16.314352 -24.463476 -17.830679 -12.485782 4.289458 -14.344556 -6.8774486 -9.5494375 11.532797 -2.857741 12.2567005 -4.1802444 21.4634 -9.437488 -8.740471 2.3725073 13.780203 2.518332 17.913576 22.926434 -3.1073847 -12.6737385 12.755318 -3.9728093 -6.3870587 -1.2929605 -14.467673 1.3741988 23.68933 2.5932686 1.7439352 -12.571367 16.51632 5.9945183 23.208138 3.7729082 20.445755 -6.037217 10.731488 -18.908241 2.730504 9.700296 7.7418795 10.803247	(17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoyl-CoA.
6132	1.9619406 11.826182 -0.8613368 1.1966064 3.2637255 -15.785117 -0.81427526 6.506727 7.0356054 4.9754305 5.241565 -7.9554124 -4.4050937 9.537812 1.4909096 -2.5641525 3.8341627 -0.9730065 -18.044043 8.976726 -6.421673 -8.315066 -9.953985 -2.6666722 -7.7608666 1.6153989 -2.08706 6.174677 -1.315216 -6.0461464 -0.37737188 1.7293023 2.9937868 5.7500315 11.106269 1.219987 1.5788854 5.387146 0.72163147 -4.168306 -5.9343805 5.3656797 -2.347173 -2.9466467 -8.56956 0.2308841 3.51917 0.90579534 -0.53238803 4.992428 9.179971 -1.8056308 4.647106 3.8337116 8.332536 -2.1646142 -3.0960388 -1.6301587 -6.1904273 -4.8421597 3.3297505 -4.6860824 4.8696966 6.4730763 -4.3895345 0.434175 1.3266195 2.6756082 2.7428565 -0.6692951 1.891996 4.082627 -10.294934 4.559141 0.16867939 0.1836315 -10.032908 8.493315 1.426803 2.8970017 -2.2182782 -6.8638678 -0.8730476 1.5606879 -1.8139467 -0.715305 8.780555 3.5089827 6.7862673 -5.5115175 -2.3676052 -3.9123409 2.9876554 0.47743678 -3.9133687 -0.5643743 8.056622 -1.654527 2.3130221 -1.3055414 4.590173 2.793323 -10.184807 -1.2670226 3.2015383 -0.97348505 3.645756 -0.33115235 3.221552 8.213246 -7.4138856 -2.0791895 -2.155026 -1.695453 11.500899 -3.0145428 -0.9176703 -0.5341114 7.876384 5.173381 8.354785 -0.84173226 -15.234113 -0.47707307 5.634694 -9.206886 13.950105 8.191593 -3.6178994 9.867189 3.2237365 3.8669267 -9.821898 9.047742 17.368107 0.9438052 8.04067 0.6802697 10.489698 9.363029 0.42322573 -1.4270605 1.5591812 4.985378 15.962294 -5.326216 -3.962834 14.560532 -10.639394 2.9800656 10.900984 0.44485846 -14.238723 -0.23528607 -2.410185 6.132717 12.515101 9.393535 10.703604 -6.6257396 -6.3998623 -1.0865898 -12.909101 -2.6381192 3.0744827 -6.4879932 20.573187 4.145888 -6.4066076 -2.3577118 5.756282 3.9366257 8.781298 -4.0508256 -0.22627312 -2.0555308 11.1969385 3.0605586 3.7582448 3.630785 -3.9679885 -0.38395402 -4.7142982 -2.782568 6.067781 -1.5027251 2.2559607 -4.825829 1.4859498 -4.603753 8.48606 2.9804292 3.2025037 -0.4197797 -3.105575 6.4300165 2.35031 -2.9234633 -4.1575527 -1.019934 -3.8241737 -5.80331 6.02509 7.907229 5.7314825 3.2076952 0.11844912 -3.1083832 5.7189875 6.9264975 2.6437943 2.1243641 -2.4436383 3.6764283 -1.594187 5.6700983 -0.27187556 5.5665183 5.422823 -3.6649575 -3.558874 -10.637989 -2.8049116 3.8437831 -5.0816298 -7.304042 -5.254923 -1.9105107 2.081896 -2.909706 1.8189974 5.729671 0.100005865 2.4767747 -4.539698 -0.9149389 8.377428 -1.7091113 -3.744848 -4.422022 1.3137074 -3.8734317 -3.7606702 -1.1887121 5.4895577 -1.5412245 0.12902516 -4.7141824 0.23752013 -1.7612507 5.0168915 4.198874 1.3100059 2.459063 2.2912652 7.931328 -1.3074567 -11.252959 -4.454481 0.21700357 -3.6363242 -2.1620214 -1.6463507 1.5949148 2.4271057 -3.861886 3.6184347 0.8565046 1.4211643 -0.5823858 0.48679715 4.1944585 4.7938414 -4.6044216 12.226149 7.666483 1.5361915 -8.534744 0.5422022 3.0508597 4.0596147 -6.9316792 -3.8193507 0.14106344 4.382318 -8.443357 -0.19189131 -5.434763 3.9215312 -1.2376966 1.6984824 -5.5900536 9.810946 -3.8780534 1.8649426 -7.159516 -3.7279656 1.3894423 2.927331 4.5963316	CDP is a pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine ribonucleoside 5'-diphosphate and a cytidine 5'-phosphate. It is a conjugate acid of a CDP(3-).
134160300	-5.2393775 34.820965 20.986338 1.2180215 6.0470634 -86.993 7.8093586 -0.72918093 55.052105 15.5760765 -4.5397377 -22.456675 -42.26198 34.767746 23.89755 -13.912981 21.859217 -33.138256 -106.868645 50.121258 -23.913654 -60.16434 -47.733948 -21.920116 -44.198566 11.624001 6.6709685 25.448795 6.6521187 -23.422531 8.317257 -4.7881193 13.750654 36.621334 76.46037 -3.4813309 -20.696815 44.586678 8.245392 -2.6474264 -51.620674 15.252327 -9.378363 6.3450894 -11.13627 1.3328276 -4.0918117 27.45897 -2.9371102 89.18275 29.0774 -13.521728 41.134678 2.8682218 64.850006 2.3403673 -17.379585 37.3 -17.1753 -7.186961 14.992504 -32.607353 -1.3459902 25.652225 -21.775442 -4.886363 14.772335 17.67381 -3.5954804 -35.704647 2.4262273 20.06847 -35.081017 23.75212 4.5117893 -26.105204 -69.55314 52.81811 -9.577095 10.385724 -34.21057 -29.628145 -19.157555 9.375389 20.756178 -5.4687057 40.95652 13.06912 31.31035 -18.672106 -3.58016 -3.838462 -1.3836758 8.001658 -5.040323 -26.052277 36.27269 13.258162 1.7897491 -14.935043 39.062366 -1.9335645 -57.71938 -0.80516154 40.3113 22.024366 2.375536 6.464411 8.715426 17.328056 -27.417974 28.74859 21.64893 -11.203215 64.242966 -39.011276 -22.518322 16.674625 47.09832 32.271286 44.216927 14.565602 -54.019882 -15.451368 24.390543 -88.8719 65.62662 31.852118 -53.099457 32.88546 -1.9641217 12.669708 -45.510597 66.23958 93.905525 23.278196 27.25509 -12.069068 57.00579 57.79075 -37.496265 1.8238136 17.979486 15.706957 96.50958 -27.771118 -34.50329 68.461754 -53.931583 12.24986 43.705418 18.044525 -38.35408 12.872772 -4.7715125 32.934326 76.51501 44.12267 82.09652 -17.305075 -75.60465 5.2761927 -34.661278 -1.6008345 26.733873 -9.937064 124.32537 30.241024 -40.267384 -0.3508187 34.55932 45.932766 34.414703 -15.762122 -13.486651 6.548997 52.179443 47.08481 -10.562455 -4.27399 -48.30338 12.272299 -42.753487 -1.7408559 7.171399 -16.338696 17.61204 -38.829063 12.65534 -7.7249813 26.297188 22.973866 7.8279014 31.108015 4.024827 34.062687 4.1904902 2.9584737 8.120358 9.881799 4.8788433 -5.410761 24.087723 57.005455 26.659609 -6.1286693 -16.346275 1.1060145 -5.116581 36.776726 9.464058 -12.589941 -37.39312 -20.193447 -25.440365 35.835587 -7.5810323 2.0206606 21.633133 -30.904366 -12.449533 -9.9577875 1.8725052 39.610714 -16.365698 -43.999374 -44.03194 8.665521 24.699253 17.046421 2.7278893 11.315576 17.478783 7.904838 -11.79942 4.782492 54.0305 -2.2793043 -59.96442 -26.851336 -16.683725 -11.691718 -2.8796399 -6.984388 38.853226 11.986352 5.7996216 -33.78122 -8.626029 -8.397875 11.986172 14.343607 -28.032204 22.549767 32.18225 40.31786 -2.3939025 -66.77926 -32.52669 15.795024 -34.344116 -26.3836 13.699305 -3.7523801 10.260748 -22.130789 31.92916 19.627724 37.57361 -5.6968794 3.76528 5.836048 3.2831824 -0.45902115 68.219986 64.762184 -3.2759047 -30.919178 31.202744 27.029167 8.897566 -18.112444 4.833589 -0.84387267 42.311405 -37.922207 -26.644413 -21.486536 52.722668 14.97531 14.421301 -21.7185 75.038345 -3.485346 23.516241 -57.20188 -10.253974 -17.725796 32.911022 16.961994	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-D-Araf is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.
71668264	-0.0724341 6.535022 0.14402749 1.0828655 0.17517188 -9.439598 1.4503696 2.5345705 6.0098786 2.5462809 1.1006129 -2.800493 -2.4563427 5.3120394 1.5382608 -0.6925676 3.309894 -1.4773715 -12.299244 5.73617 -3.7605648 -8.347954 -5.8401136 -2.061161 -5.516007 1.3012756 0.3774371 3.9983258 -0.27807394 -2.9053702 0.072614804 0.15772206 3.0497868 4.505792 7.7480187 1.4971341 -0.88121146 3.930852 -0.5145267 -1.118532 -4.9231324 3.2297957 -0.8701196 -1.5180975 -3.5212724 0.10520519 1.9268923 0.9571353 -1.1036615 5.6648555 4.934973 -1.4644955 4.716287 1.8761563 6.8665123 -0.36795864 -3.1170137 1.6448458 -3.3723164 -1.8789847 2.667232 -3.5067894 0.9789291 4.9040284 -2.2728071 0.52938044 1.8446156 3.42098 1.1490961 -2.2755814 0.41091013 3.317304 -5.603547 2.8240066 1.5866332 -1.6413965 -7.1697454 5.145071 0.5132273 1.5460945 -1.9387075 -3.4800532 -0.91828495 -0.4725952 -0.3985313 -0.5440679 5.970961 1.0937606 4.711976 -2.6177568 -1.0747577 -0.34614724 1.3706163 0.8014427 -2.3177361 -0.90577537 6.631803 0.34599406 0.8594981 -1.8794441 4.6426105 0.81584805 -7.5593777 -0.9643283 3.9929132 -0.51848143 1.0465106 0.6170854 1.8183072 3.206571 -4.383458 0.2171298 0.8067614 -1.0087178 6.7610636 -3.3141932 -1.4900532 -0.6497445 4.997271 3.4316351 4.751052 0.19178294 -9.24602 -2.1178205 3.4401433 -7.330147 8.386096 4.8874745 -4.0363884 4.812673 1.8907657 3.378764 -6.1895204 6.7673154 11.844676 2.1798475 5.957699 -0.33709455 7.2879043 7.2629547 -1.0818734 -0.01217483 -0.15142326 2.9139485 9.923497 -3.8949525 -3.3106449 7.953689 -6.473651 1.120391 6.316564 1.1218251 -8.7975 0.62587416 -1.0845219 3.1383893 9.396757 4.7007756 7.7595696 -3.3782916 -6.3369465 1.6153414 -6.5207376 -0.3324055 1.9659919 -2.752628 13.1430025 2.5600133 -6.3063827 -2.006947 3.7893045 5.6307497 5.2459836 -2.004521 -2.0405667 -1.2140443 7.0329647 4.3738456 2.0524027 2.3089852 -4.165842 0.09101864 -5.5205846 -0.8860178 1.7364706 -1.7263325 2.328979 -3.2177527 1.4115969 -2.080977 2.9321148 3.6873908 2.831092 1.3196355 0.2967219 4.333818 2.45159 -1.0838089 -2.1084332 0.31009734 -2.8205616 -3.5001426 3.7549481 5.5305185 3.108669 1.9209824 -0.28507346 -0.62976617 2.0936618 4.738593 2.5534801 0.0866083 -2.402554 -1.3524832 -2.0558238 3.0940042 -1.4579208 2.1311502 4.692012 -2.5423346 -2.7072005 -3.3070621 -1.0941638 5.226089 -1.7819798 -5.674052 -4.091421 0.35886553 1.0488014 -1.0207407 0.6422269 2.454654 1.6142054 2.0853925 -3.1787128 -1.0741317 5.204904 -1.5775089 -4.0426674 -2.953624 -2.314345 -1.1290622 -2.050311 -0.4884464 5.1386886 -0.20365494 -0.3140532 -2.6828563 0.3361286 -2.164884 2.620758 1.7762794 -2.9969296 2.7895694 1.5012026 3.9892707 0.2606601 -7.1903605 -2.7925634 2.5130324 -3.6966782 -2.3714623 -0.41646186 -0.0814598 0.8178442 -2.5771632 3.767376 0.22508615 1.8254472 -0.94350266 1.7856125 1.4229614 1.3721476 -2.131088 6.743311 6.8672605 -0.31935015 -4.866424 2.398266 2.7865858 0.9375317 -3.594038 -1.3938513 1.2875439 3.6248798 -6.4007087 -1.6477641 -2.5334268 5.1424704 1.53104 0.48111552 -4.746311 6.9861073 -1.1627842 1.112815 -5.9225645 -0.7433543 -0.33313718 3.083165 3.401528	3-dehydro-D-glucose-6-phosphate is a ketohexose monophosphate that is 3-dehydro-D-glucose having the monophosphate group located at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a 3-dehydro-D-glucose-6-phosphate(2-).
16401028	6.858932 7.0285716 1.3100661 -3.2882812 -4.229964 -8.348732 -6.714221 -3.5690153 5.870604 7.0627017 7.0365486 -6.1844845 -2.4812334 13.499004 1.4530362 2.344382 13.512812 -2.7332733 -13.541097 10.1545515 -3.4520483 -9.109814 -10.214343 -1.345148 -11.068998 1.1326721 0.48731446 13.885648 0.057569783 -5.1236954 3.5291448 0.39948413 -1.5138128 8.344645 12.64836 -3.298328 -2.3195038 9.626726 -4.770064 -2.850907 -8.56757 5.0108433 8.230148 -2.853606 0.4839046 -4.4874253 1.0066649 -2.1935985 -2.2874243 6.5234895 7.524983 -9.024683 5.037118 -1.518038 4.8614106 6.073053 -3.1596086 7.309655 -5.494378 -1.7237574 7.4970837 -8.143306 -4.2407002 17.828121 -2.339107 -5.437232 1.3473109 3.4706798 3.3661656 -4.151061 -7.6489763 1.1920158 -6.606505 2.3927648 5.0713654 -4.04232 -5.8550096 12.060282 3.2875874 7.1281576 -5.1371126 -2.9902787 -1.8963466 8.32054 0.32668617 -8.504156 6.282052 -2.5579035 14.906843 -5.5936375 3.3529804 1.5115111 -1.93999 1.6448959 -3.9583542 5.475345 1.8223749 1.4612961 -1.163451 -2.9467177 4.26452 -6.8831105 -10.638245 1.3582691 7.146926 6.947124 -2.177872 -11.169916 -7.4743457 12.278892 -6.3281803 3.3233113 6.3828325 -0.36668873 13.486949 -6.654791 -0.5594743 2.873498 7.492279 4.487827 3.5324292 2.8992872 -7.9899774 -0.94823 8.827883 -16.013615 12.048318 5.0280886 -5.0280757 10.739274 2.2143674 2.2039695 -12.729612 9.575819 14.180749 4.182861 7.5250845 3.569683 10.347347 9.549237 -6.117728 2.7583516 0.034545004 -1.2924685 5.0489855 -6.2490973 -8.153047 10.015291 -4.877898 3.0288374 -0.8850368 3.503997 -6.6301665 1.632801 2.9458213 3.0024555 9.587171 7.5938263 10.964917 -3.3922575 -13.177075 -1.3717804 -9.311977 -2.3520927 -8.289963 -3.537001 17.784153 5.6155105 -11.88919 -1.3704842 5.0706515 6.614876 4.4648566 1.586924 -3.6653547 -1.0556487 4.3065686 10.612418 -3.4115539 2.7565317 -5.28463 5.6092463 -7.646449 0.37169737 5.517208 -2.3880467 -0.16150676 -0.5110538 2.3359535 2.249742 6.0386057 4.522812 2.8753858 -3.530861 5.4279284 3.224392 5.1927333 -1.3263443 3.5836 6.081428 5.381116 3.4625537 4.0743127 7.8845778 8.53788 4.0382414 4.219799 1.3260045 2.3275805 9.237922 0.2882897 -3.7337432 -6.37519 -6.685778 -0.7252025 4.4936895 0.43522847 -2.1255498 0.6034181 0.5898981 3.6023781 -8.277616 -2.4379215 3.162775 -1.824692 -9.166593 -5.652964 0.9920272 3.4103012 4.055664 3.2911763 0.20903517 3.0438251 0.003518045 0.26156348 5.1851125 4.306874 1.8587761 -5.7761393 -6.1582646 -4.738336 -1.4447064 -3.7675014 3.3576603 -2.5893319 -2.9666848 -0.7906094 2.7166889 -1.6810266 -6.1423073 2.0519745 0.24472179 -1.8805087 1.3039355 2.358596 7.5953765 0.6140114 -7.036188 0.18087909 3.3320093 -7.472786 0.79485303 -3.6884425 -0.31663 -1.4332187 -5.8084145 -0.19406812 -2.5915923 4.5784907 -2.2288802 0.40210116 -3.142489 -3.015243 4.1202264 12.137071 1.2056336 -2.09801 -3.6236658 -1.9706411 -2.9348676 -6.150077 -5.4676676 -3.3994496 2.3329144 0.89921594 -7.5297995 -7.776437 -3.276151 6.4790154 2.1475248 1.9322104 -4.6553764 18.601038 -0.19785453 -1.0921711 -13.045272 0.31083828 -3.135049 4.6565866 7.9711285	Isotalatizidine is a diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. It has a role as a plant metabolite. It is a diterpene alkaloid, a triol, a diether, a bridged compound, a tertiary amino compound, a tertiary alcohol, a secondary alcohol and an organic heteropolycyclic compound. It derives from a hydride of an aconitane.
7000162	-0.13482767 2.827437 -0.7531797 -4.2537827 1.9578015 -4.14165 -0.56055003 4.020804 -2.4836974 1.4734392 1.7003593 -5.0195103 0.43813828 -3.2668805 -2.0607092 -2.518854 -0.82047886 -0.026764307 -6.2517705 2.789071 -4.209287 -5.0650167 -2.5845635 -6.29467 -0.9960781 3.8649554 1.7854902 1.7729763 -2.8511376 -4.71518 -0.04531224 -2.1948996 1.3672613 4.5483065 2.5237725 3.5024872 -2.1101305 5.7085853 0.2363505 5.6582975 -2.4858665 -1.6498941 -0.9238071 -0.5044975 -6.060117 0.8124724 -1.2519215 1.7789307 -2.181414 3.7903016 2.3264549 1.687991 0.82675874 2.4010623 2.404937 -1.2440985 2.4997609 0.06672019 0.45008212 -3.013068 -1.2090398 -2.8066769 4.7444096 4.428869 -1.8614972 2.002167 1.9458969 1.5055549 -0.61895525 1.4301993 0.97867286 2.258645 -4.0919466 1.1134807 -2.0241113 -0.5844034 -1.5853442 1.2556831 0.66542757 3.6066775 -5.3271217 -2.905495 -1.4229527 3.8487825 2.8902614 -2.006945 -0.130421 2.8142686 4.675213 -0.9548305 -0.8327711 1.6769832 -0.17920247 3.2810566 -0.57637507 0.3374139 0.6958852 -1.6602988 -0.7843443 2.4514606 2.6556337 2.5902321 -2.0463324 -1.2074656 -1.638885 -0.5699242 -0.5203856 0.19228421 -0.11233768 3.6880715 -3.2239766 -0.5600805 -3.9263937 0.27994728 1.6090858 -1.7738479 1.3871437 2.3660524 1.205422 4.6186233 2.4448535 0.53744227 -4.6499696 -0.6354614 0.83669496 -4.059273 4.8791213 4.8776345 -0.596467 2.0274496 6.1598268 -0.7173916 -2.073052 3.6071222 4.1218653 -1.0400801 -1.0669309 0.82790405 8.595922 -0.21411663 -0.71162957 -0.277519 1.1186504 3.8864157 5.8531003 -7.0220847 -3.1088464 5.5828304 -4.3466883 1.3521233 2.7368972 -0.3240195 -1.7924644 1.8582861 -1.9192756 1.883105 6.2756033 3.8943417 4.737205 -1.5678524 -5.066351 -0.2679633 -2.8712413 -3.7532914 2.3377335 -3.5678172 6.122062 3.5101695 -2.8483102 0.8385846 -0.6163331 2.6159663 1.4483649 -0.058805835 0.014432067 -1.638647 7.826247 4.0186243 -6.644753 -7.3975577 3.4834285 -1.5984622 -3.809753 0.72969395 5.0903664 3.8125982 -1.0897782 -0.76431125 2.4846869 2.9432387 4.587895 4.98114 0.50854963 -2.2444537 -2.2802284 1.3621056 0.9622051 2.996768 1.7426319 -1.7551514 -4.691259 -2.1649406 1.8563262 2.6321785 -0.45808953 -2.3252997 2.0406916 1.3431015 1.7961633 2.250452 0.11859436 0.76374197 0.8386204 -2.02311 1.8904358 1.4287997 -4.720571 -0.9030893 3.145863 -0.007097952 -0.7894679 3.4770908 -3.2442415 3.0144327 -7.68892 0.24375618 -3.3247368 1.5481845 -3.6588812 2.8375726 -0.84238726 2.5958862 -5.010799 -2.9591691 0.9985583 2.0103943 4.2522573 0.05931744 -0.5484984 -0.12516156 1.2966298 0.43291885 0.40220603 0.17323083 1.4366229 -2.0969567 0.31634334 -1.8130115 -2.1993554 1.820539 5.0761466 1.0481406 -0.9802424 1.4980407 -1.8719035 -0.35427308 4.337664 -4.5444746 0.36609232 -1.2394462 0.21475121 -4.5019507 -0.52702665 -0.8967984 2.9188044 -0.29166284 3.6802952 1.092522 4.266334 -2.3825583 -2.880331 0.9185054 2.8434033 2.2267764 3.6061099 0.53799534 -2.0864816 -1.6890719 0.000623703 -1.2520506 -3.408226 -1.4450772 0.20717607 -0.31904244 4.7415414 -1.1690363 1.0958263 1.4891138 2.7879963 -0.9739101 7.1187053 -2.0584173 3.1445093 -0.51057416 -0.38838553 -5.6210003 2.2030597 0.7282448 2.9514725 2.9154787	N(6)-glycyl-L-lysine is a L-lysine derivative with a glycyl group at the N(6)-position. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
14605571	5.253028 6.7889447 -1.2597026 -2.0470397 -5.2617455 -5.97297 -3.89591 -2.1979005 3.7204993 5.5979776 4.753314 -3.7474203 -2.810545 9.333052 0.2152894 0.72383624 14.780457 -1.3609622 -10.318573 4.8163366 -2.71687 -11.217887 -7.3823075 0.51901877 -6.6389437 -0.12547974 -0.38650897 10.538632 0.8645086 -3.4179447 1.680264 0.5860506 -0.5332885 6.995856 10.15423 -1.7126311 -1.3421777 5.3534913 -2.9120111 -0.7724644 -6.452117 3.4146428 10.644251 -3.954874 -2.2376218 -4.7534127 -0.078485996 -0.8069335 -2.4752812 3.0226984 7.79086 -3.4869196 4.7996607 2.0529637 2.965897 10.140209 -2.286908 6.539851 -1.4092572 -0.8530517 7.6188326 -5.6240487 -3.9058158 12.979895 -3.7398932 -2.3429508 5.2860055 5.3342934 3.1779864 -2.095745 -4.277329 2.1148002 -7.881841 -1.3737056 3.3373027 -4.4869637 -2.7784762 9.666954 4.632738 6.315448 -4.205452 -2.2805638 -0.17949778 8.770964 2.6559794 -6.6515026 3.8797457 -3.541421 9.857348 -3.439744 2.6059568 -0.4106148 -5.302503 2.396478 -5.721779 3.2907057 1.9434088 2.664658 -4.091655 -3.056742 5.26718 -8.853507 -8.790786 0.2729608 7.822843 5.9391155 -5.3198433 -6.6918387 -4.2653604 7.903797 -6.4251723 3.4030004 5.559965 -0.4767213 7.7172585 -6.3171735 -1.3289765 -2.3311188 8.055977 5.577414 1.6180242 1.6085213 -5.063957 -2.8122215 8.458284 -10.384885 9.77709 2.2655482 -3.9039688 7.4454303 0.38822937 1.4294416 -10.32223 4.664464 13.912039 3.6639383 4.548544 3.1637561 9.060564 7.775085 -2.9181638 -2.223024 0.6707528 3.6115854 3.7264028 -4.664637 -7.190238 6.716928 -6.2390733 -1.8481067 -2.6493819 0.3112128 -7.3097444 3.6755662 4.3713913 -1.3940804 7.016529 4.396908 5.0779943 -4.5847588 -6.6596007 1.4118935 -3.9952958 -2.5021691 -8.674871 -1.4987257 14.180334 3.8291633 -7.4327393 -5.6519656 -0.90433156 5.524479 2.914309 -0.8044795 -3.2063565 -4.0384817 1.22975 5.8478427 -0.562204 4.9118385 -3.5431185 3.2431462 -7.2839823 -0.43145812 3.8600767 -1.1783175 -6.468275 1.5820985 5.0939326 1.1169409 8.374767 4.0758133 3.6140523 -4.1886015 2.3897257 0.9919565 8.2328415 -0.46449628 2.1211233 4.181356 1.8366597 0.69813585 3.218091 9.658901 2.611368 1.7031528 5.087417 -1.2412906 3.5120966 5.889367 2.270036 0.40882003 -4.115954 -7.313947 3.5554192 2.7722836 -1.0831206 -3.6052394 0.9022675 2.1207433 3.6364484 -5.8893366 -2.8461664 1.263188 -2.0026884 -8.266542 -3.3246496 0.352714 0.845924 4.441416 0.97815984 1.3068883 3.983541 -1.7864702 0.56305766 4.5276303 3.2626975 0.30307257 -3.569475 -8.139406 -3.741049 -1.7302271 -7.4074626 2.2603507 -4.094361 -4.9356875 0.21811932 3.3800688 -3.6419358 -7.2042313 4.091303 1.7895193 -4.847577 2.9891415 1.9759278 8.718723 6.241953 -4.979304 1.0367651 0.39829755 -7.8273196 -0.9578125 -3.4299068 -0.45133245 -5.1562185 -5.1772614 3.015096 -1.4509252 4.674413 -2.717813 -0.116398156 -0.5782409 -1.6016356 7.519599 6.1108694 0.07965252 -1.8934996 2.1524835 -3.8402371 -3.7439005 -11.304663 -4.292468 -1.3060703 1.9801316 -1.109613 -6.74497 -10.735997 -1.3489796 8.204982 1.9788893 4.273614 -4.9926896 14.43479 4.0516777 -3.526585 -13.0479145 3.702903 -4.938429 2.6177685 8.006906	1beta-methyl-gibberellin A4 is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1beta (4beta using gibbane skeletal numbering).
643801	1.8731298 3.301208 1.4136541 -5.261681 -0.05332608 -3.375612 -3.0899706 2.6459424 -4.6908717 3.578928 5.4564204 -5.5642667 2.5015717 -0.74889654 -0.73072416 -3.3713028 1.5864357 4.5172887 -7.353108 0.3541257 -2.0802286 -1.7336031 1.2138314 -8.86179 -2.5114815 4.1105113 0.28041816 7.605278 -4.2695084 -4.4463263 0.68424034 -3.8808122 -1.1156062 5.047862 6.3831267 4.8049736 -3.5225224 9.69851 -0.6624177 5.2334075 -0.30157062 -5.8724995 -0.724595 -2.256371 -6.784481 -0.057525367 -1.535134 1.9545038 -0.50891566 4.6096168 5.463734 2.5352921 4.9560237 4.736107 2.54677 -4.8858685 0.6696339 -1.6671705 0.052107647 -3.0810387 -1.3590598 -7.7233453 -0.45033914 10.034164 3.9403422 0.21064231 -0.14609963 -0.83123076 3.9569669 -2.5233254 0.43546215 -0.96437335 -3.8921943 3.8053207 -1.3914409 0.4721733 -2.1562483 5.737224 1.9528627 1.7202804 -4.847839 -1.0706359 0.23535973 6.2803397 1.9244251 -0.2737057 0.7631173 0.9739553 9.105797 -5.295521 1.6959364 5.0129623 5.7084155 -0.5272817 0.3059057 -0.63209236 1.3721952 0.23891659 4.5687294 3.9771292 3.3572767 1.9081513 -4.1860785 -1.0834235 -6.50405 4.913689 1.2410902 -1.1367961 3.0701153 6.966422 -3.6595283 3.1608279 -7.6516657 -1.7968212 -0.0941374 0.47021544 -1.8525807 3.4911175 4.4364424 6.418214 9.466425 2.0145066 -1.9254863 -0.1900778 4.2046814 -12.889662 5.804403 7.8484755 0.024953872 6.2702494 8.779522 -5.6583667 -3.55196 3.689438 5.3709292 -2.0950131 3.0650747 2.6234663 10.044497 1.8598006 -5.1822386 0.9872674 -0.50334716 2.8413835 7.77632 -11.927564 -3.9806848 7.551584 -6.864203 1.0424777 0.8675035 -0.33081812 -6.5965075 2.8659906 -3.2091415 2.5397775 3.2979243 7.4385543 11.826656 -1.8483884 -9.312388 2.490707 -3.487418 -5.374094 6.208555 0.38268018 4.1538286 8.431195 -4.7153034 5.578543 3.6043773 6.8788576 -1.2817355 2.2486265 -1.3690895 -0.17636544 9.946148 3.9995146 -8.318625 -8.33475 1.462354 1.3527584 -3.1068902 1.0989021 5.7187314 2.7743638 -3.1995294 0.6769662 3.7726724 6.504896 0.85515666 9.352199 -0.9509235 -1.388011 0.38162896 1.355489 3.0088077 4.5521927 4.266905 1.9378701 -4.1632 0.4505282 2.7239583 2.4568794 1.210763 -4.9956613 0.9095154 0.31962296 0.9392192 0.9483354 -3.9835258 0.35400197 4.134388 -7.9312887 1.492833 -1.9014057 -4.149735 -2.2272847 6.484582 -2.5209622 -2.2362006 5.6372986 -4.387953 4.129491 -13.598346 2.5915694 -3.5882394 0.3389048 -4.7695484 4.370741 1.9448826 1.8347058 -3.644184 -4.332879 1.153727 1.2580668 8.11972 -0.9567512 -4.0375195 -0.9443106 -1.45799 -1.2864991 2.3462524 -1.7028109 0.6538812 2.4738982 1.602082 -1.2728503 -3.5148535 6.700443 4.778415 -1.2137231 -1.1389239 0.61157274 2.2887678 -2.3954592 5.2900896 -4.773458 -5.233065 -3.845305 1.513738 -4.6542315 -1.8502201 -2.7333133 3.9815059 0.52639776 0.918575 -4.309676 5.741426 -2.2095613 -4.0597777 -3.589278 1.6320659 2.5909438 -0.23153567 8.205961 -2.359814 -1.8854948 5.9686413 -3.6167543 -6.1718116 1.1093438 -3.4995892 -0.9051471 6.4706426 4.10779 2.2000418 -2.3674467 5.323236 4.545102 6.3332577 2.1075537 4.976651 -0.7083969 2.92846 -4.280974 4.001498 0.005677238 2.1762366 4.395996	Methyl palmitoleate is a fatty acid methyl ester obtained from the formal condensation of methanol and palmitoleic acid. It derives from a palmitoleic acid.
42641527	2.551931 5.348805 -2.3085713 -8.034972 -2.0899518 -10.463278 -3.5001779 3.199136 -3.8380198 1.9997864 3.6303344 -10.071804 -1.3746343 -2.1055684 -3.729019 -4.091596 1.5278958 -1.3359768 -6.5313144 4.714472 -7.2695518 -3.2048917 -6.1973934 -6.764891 -3.4315288 1.7065092 3.8692439 7.0326614 -4.5296507 -5.9239926 1.2987548 -2.018405 -0.50934744 7.4194818 5.666915 1.6219792 -1.3632684 2.7102582 0.51792616 7.182643 -4.0718513 -0.36857104 0.67374116 -0.04248289 -9.865092 -0.1139214 -0.48653466 1.3239821 -2.2717748 4.8287826 4.6556487 1.6147449 -0.4629891 3.1834993 2.4323435 0.9453619 3.3442128 0.5770522 -2.659613 -3.5983746 0.77785766 -5.680011 5.4586377 6.3937397 -6.4658594 4.128402 4.4056697 4.352624 0.4412285 1.4950738 0.83282286 6.5045094 -8.44758 -1.7176123 -3.097822 -2.6159542 -4.2813506 2.5101678 2.9436038 8.933457 -8.018408 -4.477998 -4.2667994 8.254022 6.418063 -6.2338095 0.48633504 3.110425 7.9279695 -1.7389312 -1.790099 0.4076826 -3.1119697 5.0121126 -2.969677 3.9662297 -1.1079229 -0.8261291 -4.638242 2.0093188 2.9159777 -1.1941007 -5.741928 -2.7187707 0.7331017 -2.1053226 -4.2791824 -1.7180184 -3.1946259 6.5539374 -4.110973 -3.4148765 -4.5685296 2.659701 3.7213101 -3.960568 2.696638 5.005878 4.026534 6.974179 1.7228543 0.47855517 -4.5977864 0.81419206 2.7740858 -7.7741313 11.189739 9.303294 0.0278368 1.9782004 10.276172 0.56776714 -8.463641 8.052681 6.9083457 -2.1341517 -0.5520235 1.9690485 11.754473 1.2745835 -1.8450098 -3.2405183 2.0184472 5.770756 7.738969 -9.410967 -4.238146 7.724957 -5.811282 0.77858704 0.7810379 -0.54320604 -4.514004 2.0428796 -0.23991832 -0.9944143 5.8211274 4.986041 6.986698 -3.2087576 -9.701374 -0.5113405 -5.3699236 -6.649508 -0.92558575 -8.249475 12.997496 4.573985 -4.545223 -1.4114674 -4.7272964 4.657717 3.3253834 1.3206689 -1.2065685 -3.7453136 8.071891 9.94844 -10.319339 -10.833181 5.852017 -0.6591949 -5.604282 2.6281466 6.3667784 2.5812924 -2.4166896 1.0758439 3.2652137 7.459562 9.07054 6.7860417 3.707424 -5.4646254 -4.341319 1.0307446 3.525215 2.9297266 2.4173062 0.08452496 -2.356828 -2.7911098 1.5646824 5.659053 -0.00396204 -0.32142958 6.208768 3.3675642 3.583995 6.379048 2.934587 -1.4666011 -1.3006643 -1.1756418 3.4117405 3.270246 -4.841285 -3.5025735 2.3167672 1.5693 2.254809 0.70471704 -5.0591397 1.0096618 -9.130324 -0.13744873 -4.347358 1.2164586 -7.8621716 6.6145253 -0.6289409 1.3258704 -6.8925858 -2.722606 5.0022173 4.5204935 5.287128 -0.40236747 -0.75176954 -1.332286 1.0242207 0.71326727 -2.4753122 -0.1760786 -0.9939207 -4.2844167 -0.37015834 0.8017826 -5.498786 1.2795156 9.178496 3.0715306 -1.0275671 3.3780723 -2.4004664 3.7041311 6.608549 -4.5363173 2.1104996 -1.7816367 -0.40528667 -4.929087 -1.9691787 0.7458148 1.9027386 0.9378967 2.8057249 3.3214588 7.3093653 -1.7475296 -3.0567722 -0.7169546 2.1298876 4.5358677 7.157836 -2.376205 -1.6207817 -0.7325911 -4.7172675 -3.2793784 -7.395449 -0.051722612 -0.8541473 0.7547005 5.3432746 -2.5496066 -0.7059956 0.11927378 3.8731966 -2.4058049 9.925311 -2.1187618 6.285281 -4.0897446 -3.2122626 -9.233438 1.3067659 -0.5146371 3.230183 4.613885	Leu-Gln-Pro is a tripeptide consisting of L-leucyl, L-glutaminyl and L-proline residues joined in sequence. It has a role as a metabolite.
52921629	-2.3152153 9.599961 4.606387 -0.25585812 -0.018332615 -25.86619 2.8125994 -0.6869488 15.173959 4.5152225 -2.2627866 -6.759295 -12.359035 9.02381 5.8257265 -2.9981809 6.428976 -9.523026 -28.803698 13.893758 -7.0619597 -17.021973 -12.55487 -6.5583925 -10.98485 3.4795551 2.2443635 6.580408 1.7467573 -5.6379743 1.8697672 -0.8912078 4.6372256 11.253361 20.999586 0.0998594 -5.928109 11.353097 3.1926925 0.8304455 -14.698746 4.441041 -2.7150266 1.3704033 -3.4803307 0.8802962 -1.260685 7.958876 -2.0977168 24.858326 8.006327 -3.233322 11.283269 1.1334345 17.823402 1.5764325 -5.432925 10.962312 -4.376772 -2.2176096 5.02966 -9.289 0.4681011 6.8771124 -7.8045554 -0.38879225 4.56479 6.2300057 -1.7353417 -9.462609 1.5097505 6.1728344 -10.496369 4.983271 0.6929011 -9.052879 -19.634829 14.079526 -1.2048331 3.4241862 -9.32068 -9.788591 -5.9379663 3.7038317 6.1747565 -2.365108 10.24692 3.7518995 7.936736 -4.1409936 -0.84255147 -1.7978352 -1.7634041 3.5696332 -1.4092655 -6.7341614 9.649361 4.1035357 -0.17039141 -5.000228 10.728266 -1.6372389 -16.467323 -0.30433643 12.126173 5.597636 -1.2145581 2.5612404 1.7804943 3.7972593 -8.265599 7.527535 6.313144 -3.2103655 16.989101 -12.114912 -5.0787954 6.4232955 12.795545 9.831557 11.553182 3.6232781 -14.3474245 -5.4515514 6.614499 -22.702507 18.509306 9.568674 -16.098848 8.872532 -0.6516721 4.4859524 -13.077087 18.046041 26.69684 6.0730953 7.186943 -3.678359 17.847565 15.912468 -10.154197 -0.013994336 5.6337895 4.5430346 26.432793 -8.260893 -10.316533 18.054228 -14.653068 3.3410764 11.816655 4.233079 -10.561368 3.378998 -0.12924856 8.155145 22.74123 10.698176 22.278816 -5.609221 -21.812887 1.8504153 -9.119892 -0.36765358 6.28706 -3.610685 35.554764 8.610641 -12.257353 -1.268785 9.383226 13.071435 9.938848 -2.9808872 -3.6341949 2.0312989 14.401852 13.888204 -3.6696348 -0.53957456 -12.921968 2.3326485 -13.3960285 -0.48734298 1.5463618 -4.8102455 4.571954 -10.803872 3.684965 -1.8651954 8.657377 6.453062 3.3261306 8.533594 0.3938237 9.289514 2.9724686 1.6094353 2.0659456 1.7845716 1.3860769 -0.89878184 6.7472215 16.182241 6.315028 -0.7597687 -2.7874186 1.3168732 0.35017246 10.491231 2.8422143 -2.1905973 -9.874556 -4.5302863 -5.1195946 9.421391 -2.8464012 0.065520495 6.0831733 -8.310455 -3.5091462 -3.4184875 -0.6841687 11.658004 -4.5110736 -12.776504 -11.336993 3.2703547 6.193259 4.2517633 1.2495985 3.9087226 3.823444 3.286278 -3.5524905 1.5373892 13.7130995 -0.7418377 -15.904315 -7.114073 -5.611091 -3.1540053 -2.5480943 -0.5909951 9.862569 2.5103576 1.9762704 -8.108519 -3.2756557 -3.41997 4.682355 3.7980409 -9.2453785 7.336814 9.205102 11.11792 0.381485 -18.184275 -7.795384 5.249402 -9.661681 -7.277515 3.5378551 0.11150861 1.462072 -5.034697 9.429407 5.1767654 11.048914 -1.3843821 0.9044265 1.5582176 1.188556 1.4158679 18.474869 17.633377 -1.4485098 -8.271273 7.413699 7.3348 1.3496144 -4.486382 2.802084 -0.72089285 11.532695 -10.762665 -7.492099 -5.5475316 14.627927 4.771337 5.034427 -7.5486913 20.612534 -1.6462847 4.327074 -17.235968 -2.062351 -5.951785 10.440619 4.332233	Beta-D-Glcp-(1->3)-beta-D-GlcpA-(1->4)-beta-D-Glcp is a trisaccharide consisting of a beta-D-glucose residue linked (1->3) to a beta-D-glucuronosyl residue, which is in turn linked (1->4) to a beta-D-glucose at the reducing end.
71581214	3.130096 6.6285534 3.3595674 -15.889775 3.3532977 -10.164436 -4.0841994 11.095699 -10.468974 5.2670665 9.308412 -18.205902 0.4027686 -6.4159913 -4.3757157 -7.485172 -5.358418 8.191542 -16.48848 -1.1991198 -12.816635 -7.9910474 -1.1975999 -25.331236 -4.1515484 15.22967 2.1516116 14.740405 -10.759419 -10.162628 3.5284102 -10.140333 -2.5013373 11.55266 12.826924 11.623867 -11.395344 25.90851 -6.3985434 14.290143 -4.403285 -18.462967 -1.4587672 -3.938162 -19.591497 -1.6009163 -5.432432 7.6551633 -1.1828166 14.83944 12.97763 6.984004 10.884457 10.322972 9.513866 -13.638572 5.2371564 -1.4477911 1.0866129 -6.5155406 -4.4155326 -21.409565 5.3717117 23.99254 10.6646 1.4309529 -0.100978166 -1.2369533 3.7446613 -3.5320122 -2.0266263 -2.090123 -9.192373 10.781232 -5.372812 0.056449458 -1.9573977 10.43026 2.185432 3.5700212 -14.606607 -3.3193336 0.3725924 13.593879 5.522992 -2.3519895 8.105156 6.323081 24.32732 -10.019092 4.111441 11.537433 9.127527 -2.1822124 2.6062233 0.084394485 1.0806758 1.4461839 7.8635845 15.83038 10.148493 9.664477 -9.485227 -1.7610945 -14.769122 8.345179 1.082978 5.83652 6.2858763 17.134666 -9.930112 9.415053 -15.16003 -3.0120525 3.3447464 -4.0587234 -2.6844516 8.260564 10.867845 19.395071 20.660418 9.517059 -15.034403 0.055688698 6.001573 -25.891163 13.514861 21.32906 2.221181 9.856506 23.00329 -12.423266 -7.874769 8.716139 11.934527 -6.3526316 7.542714 5.6780114 26.943266 -3.554961 -14.141804 1.7718426 2.0059285 10.607875 21.16181 -29.034897 -9.915029 20.153154 -15.84445 2.420883 6.078132 -1.2711365 -13.079676 7.341828 -10.005867 5.3937454 10.923668 19.328316 27.04802 -1.1065105 -17.504536 3.2947857 -11.441262 -15.292115 13.420108 3.0127761 12.117288 16.254498 -8.088846 13.53282 6.1330676 17.522474 -3.0363574 0.86349404 -5.903275 -3.2897322 26.032953 12.617668 -26.796127 -28.402668 2.9771526 2.2195675 -8.709875 4.688498 14.335347 9.304739 -2.9804437 2.1002839 10.94698 19.491005 5.709702 23.709457 -7.273781 -2.5459883 -1.2018698 2.1379375 0.81879425 14.271795 10.2850065 2.614161 -12.188698 -1.6302458 7.1346593 7.8131266 3.3618445 -16.05667 1.7195816 1.2364825 0.35923886 1.143347 -6.1533346 -3.0429006 8.403183 -16.523006 -0.96456593 -0.12732631 -14.870095 -1.9855137 15.902529 -7.383328 -6.4689975 10.060777 -9.03559 8.553246 -34.170174 3.7801266 -9.356954 1.7070782 -14.430401 16.396116 -0.7531782 3.3499947 -12.889063 -8.198739 2.9448955 -0.28334054 20.047369 2.241211 -7.987225 3.1875024 -2.437807 -6.121753 7.104702 -5.146077 8.692851 7.4631276 3.9778275 -6.1301246 -8.385332 13.679198 11.853841 -1.5089232 -1.978666 5.557334 1.9044508 -7.1036158 11.080095 -13.834275 -12.849772 -6.4332967 2.9159522 -10.9771595 -0.98056805 -6.5948873 10.793177 0.2825697 1.6029112 -11.670584 15.18045 -6.8292956 -9.571525 -8.500043 0.57350564 4.214798 3.6248698 20.144014 -7.579573 -7.559867 12.943374 -8.295291 -11.236582 -1.4561049 -5.2015843 -3.8709083 18.259354 7.088737 1.3198372 0.7476649 13.256649 10.512258 16.884071 4.6249113 12.400701 -2.3092601 4.749958 -16.515455 9.689058 -0.90263796 8.558169 10.265359	N-pentacosanoyl-15-methylhexadecasphinganine is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
5321884	-1.3485073 6.62465 1.501095 -3.6484666 2.1685977 -16.23561 -4.677565 2.0406828 1.7922893 3.5910077 8.591359 -9.827797 -1.2527648 12.23241 8.652581 -1.2986546 5.803146 -2.6808405 -19.901194 9.541339 -5.634715 -10.821563 -3.6388798 -9.172473 -3.0002108 0.39574537 2.0705013 9.65901 -2.01446 -4.398811 0.48087406 -1.8611733 4.5332317 5.797238 8.791606 3.0943089 0.9472349 5.4581456 2.087153 -1.5887089 -6.7675147 2.0553226 -0.50493515 -4.697662 0.8110533 -0.6143219 6.5436997 -0.55055547 1.1080745 12.430981 7.800054 -0.17573625 4.502476 2.1437464 3.349204 1.3095897 -7.866063 1.2827312 -2.4595692 -1.6309623 -2.0077844 -3.3181505 -1.264366 2.7100635 -1.989495 -0.62176895 0.88564086 1.1957804 -2.5592418 -2.222312 3.790987 2.2300987 -4.4144454 2.91446 -2.2613235 -6.7320595 -12.659567 13.527881 6.1789684 7.0238338 -0.31455922 -6.242167 -2.2736642 0.048347913 1.3846798 -1.6410185 1.9717261 -1.835829 10.382226 -5.028081 -0.81367546 -6.926598 0.3765038 0.44794804 1.1602916 -2.560269 4.5347347 2.0630045 -7.1810055 -0.72868305 4.8083177 -5.636933 -10.96723 -1.3632793 7.180351 4.15884 -0.52165985 -2.7460232 3.9726267 -0.3012921 -5.5994177 -0.17946479 -0.7236968 -3.7667494 11.825401 -7.5092735 -0.009944871 2.1356401 5.6509295 9.288576 7.635074 0.36260757 -8.432983 -3.6046045 9.836744 -14.285965 9.019787 8.637729 -8.29211 3.9852984 1.5615257 1.8186826 -11.321125 3.6964486 15.880979 6.9231625 0.9451567 -6.8267636 8.7022295 10.916017 -5.7297626 0.9283122 1.5394485 4.797083 17.862638 -9.863125 -5.66767 6.678651 -10.104337 1.9754611 11.670556 -2.2691245 -15.337275 3.7725012 -3.151835 4.9672127 10.103673 3.958619 8.414235 -8.62139 -8.607776 1.0427035 -3.3042305 -3.285445 10.365097 -2.0020716 19.915865 7.146518 -4.8301167 -3.9519844 2.7416894 6.6986704 8.567084 -2.6629577 0.50073534 -0.04115787 8.800785 3.3901246 -5.21392 2.6477592 0.39074862 -1.1990799 -12.322768 -3.609332 3.615964 -3.6150224 -4.214621 -3.0960746 -1.535419 0.38555285 8.604531 1.7043658 1.8045609 2.927796 -4.3979154 3.9662318 5.669166 -1.3506804 0.4810261 -0.8068834 3.5191956 -7.600665 4.5781765 6.388229 1.6665939 -1.7201978 -2.3056762 -3.2341213 5.404325 4.3190093 -0.07553001 5.2508874 -1.5319152 -2.356924 1.9748152 3.4966466 -1.4679538 1.938893 1.558263 -6.7035027 0.7201936 -6.806729 -6.491381 2.0823708 -6.4438267 -4.243741 0.99270797 -0.8839225 3.180287 -1.9765519 3.8958278 9.437129 4.107061 -1.2883377 -5.2258496 -1.3419907 1.5018933 0.48789567 -5.774144 -5.023617 -2.0457325 -5.200733 -2.445045 -0.80142444 5.532956 1.0603812 0.79915845 -2.9310532 -3.0932856 2.1228428 1.8816699 8.125914 -1.3034458 2.613282 0.046902686 1.7646003 2.9684894 -10.06624 -3.4723856 -3.809838 -3.3075597 -7.43009 -4.6531644 2.1520276 -6.586786 -1.6059624 4.123087 2.1732416 4.706322 3.4049292 2.3906846 -2.1217961 -0.3165717 8.994113 11.999906 4.6779137 3.7800627 3.1637418 4.937821 1.3216926 -6.5769615 -6.6546736 -3.6891754 5.602005 8.669109 -7.0818806 1.816271 -2.162952 10.194457 4.3927703 1.4677606 -0.7529792 11.709528 -1.0324252 3.4462552 -8.8581295 2.092308 -2.9948158 5.6235332 4.519967	(E)-2,3,5,4'-tetrahydroxystilbene-2-O-beta-D-glucoside is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.
5284517	0.49402583 6.9913907 -2.827943 -0.119435325 0.23572798 -11.425481 -2.3223553 -0.7390864 2.6758192 3.991293 1.0982519 -6.129977 -6.1284313 6.025576 1.4848251 -1.1531688 3.78855 -5.785917 -18.983114 10.689458 -6.648917 -10.70756 -8.144305 -3.7518706 -8.144584 5.274031 -0.90026766 7.6671395 1.5445111 -6.9286537 3.6112485 -0.09291836 1.049777 10.809485 15.183713 -1.6730543 -6.4334717 8.552556 -0.80415535 0.54602945 -8.19798 3.0356915 0.47271043 -0.1309376 -3.990215 -1.9174138 -0.8980994 1.2156034 -1.5537856 12.98552 5.1489487 -4.1756434 6.0607433 0.5008154 8.394053 2.9238567 -0.12605095 4.8092012 -4.838572 -4.5176806 0.405015 -5.739417 3.857068 11.015373 -7.006213 0.32053003 3.6737587 4.8759084 -1.5981708 -3.1222365 -1.0877126 5.6166334 -10.009915 1.1389904 -0.18355437 -4.847092 -9.346403 9.645354 3.0561433 7.714417 -9.219743 -4.5810432 -2.657381 6.5825257 5.946006 -4.999633 5.29692 0.6179082 9.933401 -3.5678108 -1.9690281 -0.43063557 -3.4546912 3.0794272 -3.5067532 -0.4839126 2.8336177 -0.45082825 1.452993 -1.7341855 8.287064 -2.891947 -7.857121 0.47507882 7.5902796 1.8685232 -0.09917043 -2.5628538 -2.7525392 4.757335 -6.5449624 2.0990367 -1.0955184 -0.3198548 11.31909 -6.919617 0.936962 5.401117 6.2233253 6.601412 5.0282083 1.66931 -9.651699 -0.53102916 4.221552 -15.451711 14.81267 5.989422 -8.531278 5.8030095 7.144464 0.1644539 -10.454964 12.622948 14.941117 2.090412 4.037746 -0.52756315 10.208411 6.9251437 -4.6723843 -0.7523136 0.7547964 2.0337167 12.292456 -5.07649 -6.516572 13.592876 -9.83804 1.8763407 6.113034 1.9740118 -4.7386985 3.5542858 -1.6397859 3.3894389 13.479173 5.938037 10.67431 -5.1294227 -12.116831 -0.8405483 -8.109866 -0.61763966 1.6122054 -4.7525268 20.366394 7.198125 -6.5253825 -0.82097524 3.9126234 6.739669 6.0519853 -0.01636481 -0.29661277 -1.909058 7.875736 8.849913 -5.628948 -4.1246977 -4.9653797 2.5937295 -6.895265 -2.0164948 5.0777035 -1.1231637 1.368186 -4.4344916 4.5018606 0.8145022 6.083818 4.6373825 3.2097774 1.4020232 0.8674066 4.0062776 1.67902 1.4117875 3.1265728 2.315171 0.58507556 -3.246858 5.1172543 7.618954 5.7899 0.33573452 -0.3351885 2.4138827 -0.5335151 6.1394644 0.8473487 -0.6486577 -3.713474 -3.1349947 -1.1194764 7.4112344 -0.9051776 1.0407797 1.1280986 -2.2887194 -0.31935364 -4.7144485 -0.8141126 6.747549 -5.6811757 -7.3363037 -8.092993 -1.4134041 0.27520275 5.232081 0.7777475 3.8565774 0.4642119 0.5649409 0.6631443 4.9104176 7.619678 -0.116402775 -5.503703 -3.8021793 -2.867232 -0.83611137 -0.42576975 1.5053128 1.3954736 -1.1130831 0.1549035 -2.9917939 -2.5951483 -3.2756548 3.1899128 0.6155509 -2.4308238 7.681172 3.6403613 7.526735 1.877513 -11.939737 -0.71731377 2.9836798 -4.8552365 -1.7764647 -0.9570257 -1.5737407 3.5789237 -2.680081 6.0452952 3.760423 6.98451 1.1793289 -3.1188142 -0.3244475 0.48445034 -0.64692444 11.416941 2.3522632 -0.9679096 -4.44692 3.4401004 1.1896061 -2.128122 -6.309905 0.81875944 2.5480728 6.135582 -8.332116 -3.7130468 -1.0841489 5.9579372 0.371991 4.126506 -7.261078 13.424194 -3.1989458 1.2662494 -14.014121 0.31505424 -1.2042301 3.0535657 3.6884446	Astromicin is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has a role as an antibacterial agent and a metabolite. It is an aminoglycoside antibiotic, an amino cyclitol glycoside, a primary amino compound, a diol and a monocarboxylic acid amide.
121596202	1.0873199 18.316708 8.812853 -44.322205 -1.5756844 -40.819073 -6.268344 19.794123 -19.558992 8.550374 20.967144 -26.368557 3.7700608 -23.370468 -8.369173 -27.338865 -6.1427956 -4.4600945 -27.809776 16.921482 -38.899967 -29.275877 -17.730955 -34.965073 -12.071387 14.825206 29.029297 16.758987 -16.28954 -35.6586 -3.3986988 -26.425291 -2.1077707 28.461515 13.70904 20.063034 -0.48170292 25.93952 0.8833948 46.200977 -16.969593 -9.041229 -5.072772 -2.7928953 -41.71739 -0.7640096 2.678293 8.35976 -16.446775 27.3196 33.502304 12.036525 10.380686 21.935698 25.205734 -5.5572577 24.57623 3.2698302 -8.381682 -9.327747 3.900436 -12.823954 27.746828 11.751573 -20.32726 18.981981 23.11191 8.899567 4.1170716 2.203341 4.275625 26.260769 -36.02537 0.96806777 -23.702482 -2.5495641 -21.55933 -8.955594 2.6705203 28.62066 -34.536133 -28.057224 -18.795437 23.091906 22.693523 -17.825352 -0.6440209 24.030216 19.442648 5.1850095 -5.319954 4.737926 -7.470167 22.899715 -6.0954204 7.4134207 6.7126813 -4.5036607 -19.436762 8.081097 12.908002 8.719792 -20.42983 -19.361715 -2.3343508 -16.33593 -13.345865 -8.260129 -2.9014432 27.772846 -30.580492 -19.012377 -27.374035 10.598647 13.879704 -10.378404 12.076228 17.727133 6.50042 24.406885 22.674927 -10.156398 -18.316763 -5.149903 16.869919 -34.33351 41.738274 44.505997 -0.43543673 14.085304 45.69223 1.2380662 -25.218868 29.898876 23.676586 -9.199494 -10.665465 -9.702754 55.57705 -2.27938 -4.1112857 -16.645329 10.202983 30.97966 37.65693 -44.53797 -0.07244727 21.660065 -26.03524 -1.3377897 13.586936 -3.0606172 -21.044352 7.7518163 -4.2809644 -4.4969153 32.043667 15.626947 30.403683 -16.075901 -45.75408 2.3765175 -15.243988 -30.726337 14.664253 -34.301254 42.03454 15.248206 -27.972805 4.4453416 -12.916263 21.258213 11.094279 7.6916194 1.242648 -18.494755 44.545483 40.207745 -41.57314 -55.80834 33.616848 -4.4403114 -19.197031 20.459167 21.957039 10.531328 -15.383552 10.979838 14.848538 29.81249 35.78529 33.088066 4.6449604 -15.970189 -20.336039 1.7887489 17.195421 17.516659 7.380701 -8.927604 -25.550318 -18.995249 11.202029 28.873695 -9.554367 -12.691996 23.93338 20.54897 21.533352 23.279165 3.2395906 1.1995947 3.218748 -7.816057 11.94321 13.15986 -37.008556 -4.8623123 13.782699 5.0447736 6.1882043 14.912652 -21.910227 12.880492 -37.791325 4.3504653 -2.2365932 12.090163 -32.685936 17.176544 -3.7054172 9.741499 -38.329445 -17.38876 17.966692 10.222066 22.639334 -3.99402 -1.9076812 8.911149 23.403734 7.031848 -5.4267592 -9.240571 14.314304 -17.857903 -3.2426605 0.27181715 -21.304266 13.337005 38.223965 15.729413 -1.5542574 16.858177 -16.484842 0.92680305 36.169086 -14.037447 11.748326 -9.949914 12.00552 -29.941679 -4.6317215 0.66083145 6.1830897 7.536099 7.7181463 21.562761 31.464123 -16.300116 -10.827871 3.7752535 21.274618 25.475872 33.608162 -11.926543 0.04344344 5.0138717 -14.63896 -4.013629 -23.336111 3.0990229 -5.5774374 8.599314 33.480484 1.5357097 5.0558877 4.8250785 16.691956 -13.829615 53.03875 -3.8954191 24.899157 -15.765821 -8.752323 -34.255527 3.7449293 3.5967586 25.775038 15.072481	DSGEGDFLAEGGGVR(3-) is a peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is a conjugate base of a DSGEGDFLAEGGGVR.
102521605	-4.3415313 8.162769 4.334712 -0.94826543 0.084291324 -23.578402 2.2414374 -2.2312703 14.421098 5.132692 -0.38343802 -5.886276 -12.194612 10.194086 7.0256 -2.6724074 7.211202 -10.723317 -29.568394 14.350024 -7.0387783 -18.524078 -12.824074 -5.2216415 -11.624298 2.3426063 2.167779 8.272159 2.2990725 -7.61548 3.6223488 -2.3232381 3.3232622 11.53259 21.338957 0.05561769 -6.4667835 12.345233 2.306964 -0.4439752 -12.849464 6.014103 -2.7804444 0.4999845 -2.9515653 -1.6075752 -1.0143107 7.477306 -0.16890231 25.892715 8.681199 -4.6441936 12.165686 1.0692407 18.720749 0.9499168 -5.0285254 11.87652 -5.0666327 -2.5702512 4.925558 -8.873157 1.056061 7.4905257 -7.4913483 -0.7150359 5.3664746 5.4568887 -0.3381009 -9.2918415 -0.0075547546 5.462545 -13.478606 5.556181 0.2045916 -8.356654 -21.469732 14.097872 -1.0978305 4.1404576 -12.712796 -8.430169 -6.628312 3.979767 7.113822 -3.5442798 10.169926 1.6376115 10.079928 -4.2441 -2.5096521 0.36105165 -0.0004891455 4.4057994 -2.1880667 -5.032167 10.123524 4.3847136 1.6362138 -5.2740846 11.916591 -2.1824913 -16.2365 -0.6580114 11.18721 5.945507 -1.6361887 -0.3208263 1.2130338 6.5530205 -9.3997345 7.1245885 3.958378 -2.44677 17.939964 -11.733883 -4.2048583 6.8512535 12.346196 8.658435 11.130644 4.402218 -12.90637 -4.16097 8.162683 -24.485731 20.481195 8.898395 -16.053349 10.2582855 -0.04931062 5.004244 -16.081589 20.78539 25.503353 5.6048617 6.268442 -3.7256691 18.997776 17.434452 -10.461669 -0.44101095 3.1076374 4.33232 26.062614 -9.427793 -9.61062 19.721685 -15.89834 2.6765232 10.0893345 5.1478305 -12.033399 5.727051 -0.3971574 6.7101927 21.768867 11.693705 23.903296 -6.232409 -22.761436 1.6960801 -10.05527 -0.6245138 7.389222 -3.3332744 33.7378 10.481611 -14.237149 -0.07996241 10.752186 14.682759 9.330972 -1.6505342 -4.0789337 0.18525793 15.303325 15.896748 -3.9343555 -2.8882809 -12.987998 2.7393074 -11.74348 0.191219 1.3498045 -5.386072 2.525443 -8.649386 4.2528243 -0.6864784 7.556733 6.307418 3.4741485 7.773814 1.8437562 7.955682 2.4462106 0.33061275 3.1196244 3.0545802 1.251636 -1.3768004 6.9760056 17.269041 6.1311893 -0.84429675 -2.8950207 1.6862967 -0.26087004 9.826509 2.0660295 -3.6362083 -9.448561 -5.468103 -6.595629 10.002768 -2.1882033 1.3700274 5.2944407 -6.89336 -2.333107 -1.5663487 -0.45569497 11.327915 -4.901184 -11.504331 -11.561252 3.9712408 5.5969253 5.750834 0.37890905 3.40232 2.9745197 1.3088628 -2.6744177 1.9745082 12.420924 -1.1562753 -17.105724 -7.848873 -4.150413 -1.2466439 -1.0943186 -3.1369267 9.871282 3.2118797 2.3957353 -8.3426075 -2.9682274 -3.7703543 4.1745834 3.8091853 -7.3501115 7.2899184 7.8731523 10.51634 0.1200742 -17.260519 -7.1545377 5.123801 -9.567999 -6.6914062 1.9960158 -1.4406587 2.510331 -4.5226893 8.009367 6.5882106 12.078561 -2.4291022 1.377528 -0.9974576 1.714043 1.3240671 18.105032 15.557496 -1.9743569 -7.6367855 8.816118 7.957325 -0.96173626 -3.2287722 2.2983148 1.7498543 11.621662 -10.658634 -6.900213 -4.8921843 14.702723 3.7773092 5.8012514 -7.497206 21.317945 -3.1857784 4.5662546 -18.176834 -3.7504084 -4.847259 9.537278 5.311978	Alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
91666344	-4.0005183 15.187715 0.66449296 -25.700241 2.1820083 -29.830837 -7.8087287 12.239388 -15.661137 2.6424704 13.472431 -22.994982 1.8453932 -5.8748336 -3.6554463 -13.090924 -2.912304 -1.5840251 -26.594658 13.31745 -26.445206 -15.811497 -8.020215 -23.879982 -9.25018 5.9263372 12.608601 15.211039 -12.735232 -20.963938 1.2313696 -13.3128605 1.0084491 17.693514 8.722535 15.798207 -2.5962813 14.547266 -2.307701 27.324387 -7.381007 -2.8418097 -5.448275 -5.1070366 -30.442179 -5.4368343 5.236884 7.9260983 -7.804399 21.026285 19.81051 9.928857 3.6581607 14.181528 11.44328 -6.6801114 14.956373 0.0444026 -5.9801507 -9.953972 -4.709926 -10.402997 21.844152 12.632031 -15.641171 14.934054 12.75364 9.140829 -1.8117747 4.493672 -0.9280704 20.426064 -23.820913 0.92899644 -12.570783 0.1393466 -15.321597 1.523725 7.398415 27.029009 -21.767725 -11.585707 -8.5957575 19.223995 12.716352 -11.239549 5.580388 10.664866 23.27588 -0.31475675 -4.5386972 -2.3524976 -5.957598 13.149131 -3.3869793 6.126916 0.4780947 -0.22968417 -18.418655 9.797541 5.438594 6.1795554 -14.159463 -13.587315 4.8902445 -11.186661 -5.940207 -3.3838599 -1.4451426 19.324165 -18.219664 -19.363014 -22.534355 4.2262673 10.742744 -10.757587 10.520813 16.541779 7.397355 21.426037 10.709296 -2.1516733 -19.08113 0.0798617 18.51677 -27.400534 30.379843 33.421326 0.55904186 9.154137 37.964542 0.071373455 -22.26978 21.958155 21.532965 -6.2968698 -11.417245 -8.7249975 33.61773 3.0736482 -7.7226396 -9.967668 5.0487723 21.05626 31.970306 -34.36962 -5.2730465 15.18287 -25.619638 0.17152683 14.888393 -5.659012 -22.174278 11.167547 -5.537367 -1.9501047 21.479599 10.469087 21.340115 -17.5507 -24.2429 0.7805601 -13.455078 -23.634592 11.742204 -20.282423 35.737 12.313357 -13.313511 -0.9819821 -11.023014 16.046345 10.099833 2.2043252 0.5905714 -15.985027 34.693516 26.504122 -37.25128 -40.628426 25.209356 -4.889581 -14.809232 9.637588 22.208008 10.369352 -12.437466 8.095179 10.482075 18.638157 27.94468 18.238316 4.490247 -17.411045 -11.408487 1.2167009 11.63366 11.437964 4.470277 -6.004146 -12.051034 -20.385145 8.197444 14.420762 -2.6287045 -6.645266 16.035526 9.310104 17.867886 13.723401 4.295031 6.5109425 4.0448704 -3.562724 9.244585 12.859759 -24.239658 2.0799036 8.279765 -1.2136028 2.9562466 2.1676626 -15.52441 4.867306 -33.78213 3.4150193 -3.3453736 3.5893157 -18.77348 13.085615 0.5706867 13.50075 -21.445843 -10.603634 8.288191 7.693745 12.917314 -0.9199748 -1.2002941 3.8711383 9.934562 0.7098161 -1.9852657 -4.1055865 9.014446 -11.72524 -0.39027697 -3.0664039 -15.88773 11.719833 22.64546 13.2645645 -0.3197434 10.723127 -14.670345 0.7246073 23.96873 -13.964508 8.06548 -6.273944 4.7088833 -18.577831 -10.239458 3.545963 2.2235553 2.3012097 8.3994465 13.050896 19.67242 -7.806486 -4.2714314 -1.73187 6.568868 17.82242 28.952808 -8.257667 0.6219049 6.405909 -7.131791 -5.0011277 -18.968832 -5.960552 -7.6662116 14.801076 24.152115 -2.7972848 5.8120923 5.923011 13.490244 -8.214386 31.39154 -1.6486902 20.0415 -14.64192 -4.416622 -22.672592 3.8895679 2.2917604 10.859279 12.01367	Lys-Thr-Trp-Gly-Lys-Asn-Leu-Val-Phe is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has a role as an epitope.
441580	-1.5135139 2.294915 -3.28661 -0.105510086 -3.5676785 -2.8590996 -0.8744625 -0.25039253 -0.38318422 1.5702813 0.60287464 -4.3200727 0.016231071 2.0019689 -1.6612141 -0.8470732 0.8119357 -0.7036281 -5.213036 0.8044746 -3.3311932 -3.711164 -1.5976155 -2.6839385 -2.5561666 0.35336992 1.2249922 4.2368402 -1.6560273 -2.7378924 -0.3085335 -2.3413177 -0.39485863 4.228074 4.046144 2.0537667 -2.362141 0.2025014 -1.7335298 1.4557422 0.8643502 1.0703498 -0.8599908 -1.7944635 -3.2617989 -2.5898602 0.35325027 2.1718009 0.97643965 3.2973967 3.2319689 -0.37591577 1.788882 2.928345 1.2111404 -0.34341067 0.42957458 -0.77925164 -1.166581 -1.209418 -0.32147983 -1.0216284 0.47841403 4.023627 -2.5357227 1.1101345 4.5044827 3.671477 0.71984494 -0.16014725 -0.2353125 2.8454034 -4.774679 -1.8840289 0.91746855 -2.417274 -4.258429 3.5028095 3.0592246 3.0772927 -0.8521849 -1.4626143 0.16326673 4.6945124 1.3928502 -1.5104883 1.871309 -0.48069912 5.5808234 -2.390623 -0.43499318 -0.36590552 0.03612031 1.73495 -3.0985873 3.5139604 2.010345 1.2996583 -0.7074963 -1.0746689 0.2961309 -2.391653 -4.6803236 -0.4280293 2.6067786 0.043712474 -1.2139971 -1.2214892 -1.5631142 4.177467 -2.8257766 -2.970079 -4.1757164 -1.1298447 2.4561546 -0.91475964 1.0240465 1.7684033 2.806363 3.9675689 1.5019102 -0.54523754 -3.2274487 -1.0943749 3.1433756 -4.9545436 7.101397 2.8101344 0.07953988 3.9751706 5.661731 -1.3268223 -4.9213367 3.1304092 5.967996 0.20673417 2.7202938 2.1280239 5.2911615 4.1958833 -1.8692667 -2.2715614 -2.4362507 3.5618112 4.083283 -3.3671958 -1.4455414 2.0893123 -2.68706 -1.4254112 -0.965915 -0.7801499 -8.300068 1.3223464 1.5518813 -2.9825974 4.5691442 1.5366052 2.7345862 -3.4710734 -3.2338464 1.825052 -4.5567923 -2.8225682 0.36214113 -2.0234773 4.5604944 3.845847 -4.6940937 -2.2624002 -1.0355364 4.2603 2.0388222 0.83866996 -1.935646 -2.916166 3.3045263 6.3931427 -1.5005417 -1.0000684 -0.3333487 1.4058232 -3.0360742 -0.9493294 2.0669177 -1.6528178 -1.6694114 2.687998 3.0513105 0.80013096 2.3948772 3.835223 2.3433232 -1.2684606 0.13896684 0.30919307 3.4151917 1.4754698 -0.04451476 0.7265871 -0.70474637 -2.852834 1.8832483 4.871135 -0.17699434 1.510624 1.9982901 -1.9138697 1.7377894 1.3812513 1.5886719 0.063575655 1.3467275 -0.6569326 2.5126328 1.9974726 0.02921556 -0.61132795 -0.9513997 -0.24184388 0.25869563 -3.0860026 -2.8028862 1.019136 -5.481625 -1.6274382 -0.20532858 -0.35249966 -2.2339349 0.41547316 0.99881274 2.0346243 0.19157189 -1.5877581 1.6766573 0.4545053 2.2450342 -1.2206805 0.6275563 -1.7268243 -0.9408888 -0.50379014 -0.013726085 0.010173768 -0.68399316 -1.7733688 1.0587865 0.082046986 -1.5908793 -1.1682019 4.576272 0.9001343 -2.271635 1.560803 -1.5644193 1.371731 2.0978568 -1.1785836 -0.28568608 0.61690646 -0.62434113 -2.1767797 -4.111097 0.60538715 -1.5599353 1.6504353 0.85619426 0.7901913 2.5506587 0.17178221 0.7996766 -3.2784703 -0.5829136 2.20356 2.2546902 -1.5806004 1.1998099 0.9007124 1.0195462 -2.479943 -5.642908 -0.35475236 -0.9348148 2.4961472 3.5565832 -2.1004353 -1.7740974 0.47988787 3.9994895 0.79725295 2.0395029 -0.9041708 5.169826 -2.4787428 -1.1851591 -5.164187 1.3448793 -0.96103156 -1.2401733 1.8802502	Tenuazonic acid is a member of the class of pyrrolidin-2-ones that is 5-(butan-2-yl)pyrrolidine-2,4-dione carrying an additional acetyl group at position 3. A mycotoxin produced by various plant pathogenic fungi. It has a role as a mycotoxin, a human urinary metabolite and a protein synthesis inhibitor. It is a methyl ketone, a member of pyrrolidin-2-ones and a beta-diketone. It is a conjugate acid of a tenuazonic acid(1-).
17753810	0.6760246 1.5468816 0.863916 -1.8038039 -2.8358684 -1.7703952 -0.8828076 1.2210385 -1.5826709 2.1509 2.7447295 -1.1937325 0.88026613 -0.1798523 -1.0710756 -1.0976267 -0.46417254 -0.6831393 -1.5366626 0.86371726 -3.6312113 -1.9205848 -2.3738375 -2.1163085 -1.7560593 0.49720702 1.0240655 1.0455137 -0.3690762 -1.8598757 -0.90322673 -2.69401 -0.73664385 1.6390855 2.5587728 0.41141242 -0.16111279 1.5316734 0.5727478 2.568737 -1.1520215 -2.760041 0.42818072 0.4089736 -0.8651215 0.46689296 0.3782096 -0.3815673 -1.8549861 0.95578384 3.6828904 -0.22854213 1.6851856 1.5973761 1.2165562 0.8132014 0.7549638 0.31729946 -0.67150545 0.32629082 0.3538807 -0.3309642 -0.39783448 2.2187524 -0.6606813 1.4608867 1.237381 -0.82469535 1.8595037 -1.2193925 1.3030231 1.7282603 -1.4187527 -0.8720146 -1.7968313 -0.02780465 -2.509257 0.5315263 0.18067095 2.5564733 -1.6808119 -1.6048706 0.19514959 1.625538 1.0392936 -1.4906907 -0.54651415 1.5068653 0.20361441 1.288726 -0.9634737 1.1022401 -0.35491857 0.77573746 -1.8917245 0.647048 0.3477895 -1.0974258 -1.3803813 -0.20000826 1.7799643 -0.43417546 -1.505456 -1.2656217 -1.3581737 -0.4071622 -0.09125398 -1.009029 -0.007768348 0.3701197 -0.5355275 -1.6966976 -1.6717243 0.42055947 0.43712878 -0.09017151 -0.29010332 -0.7201158 2.0876348 0.68555444 1.5059938 -0.6418654 -1.172559 -1.0465482 0.120763995 -1.7013066 1.3020835 1.9139323 -0.3300651 -0.9900949 1.5811846 -1.4243634 -2.4324508 0.33999896 0.89778835 -0.10190125 0.7488147 -1.1303267 3.3582015 -0.8210365 -0.30380267 -0.34606767 1.1965013 2.7524621 2.813206 -1.7025896 0.24358964 1.9341141 -0.8379799 0.6177567 -0.7918441 0.58878547 -3.039248 0.1684199 1.9021842 -0.19885547 0.8716117 1.9687228 1.2640187 -0.11889307 -1.458615 1.9488732 0.39891714 -1.81302 0.15572011 -2.4251735 1.333576 1.0592377 -1.4758946 1.873417 -0.841234 1.3469548 -0.54013693 -1.1521618 0.97395766 -0.59813994 2.800668 0.5500347 0.5270988 -2.314155 2.4051278 0.62538505 -0.91807514 0.3811291 1.2957506 -1.0684727 -3.3581667 0.13007824 1.4809266 1.4828665 3.0350754 3.5227456 0.21095751 -0.80821186 -1.8004473 1.3349396 1.5207592 0.60550666 1.6092241 0.2581849 -2.001454 0.19673955 1.4134722 1.1891555 -1.0233631 -1.0937725 1.0922059 -0.8521959 1.2002716 1.1815296 -0.3397261 0.41253197 -0.030178733 -0.4358201 1.6842645 -0.3878634 -1.3899677 -1.2645286 1.3125409 0.9247768 0.7670387 1.9770138 -0.51083076 1.2228521 -3.9331386 0.30880588 -0.7291018 -0.57175505 -2.0978198 1.5958729 -0.43037218 1.4530344 0.33932242 -1.2396193 2.0985155 -1.0042807 1.4666047 -0.7142402 0.18811658 0.019102298 1.6325799 -0.152951 0.19217375 -1.4666674 0.12769529 -1.1161758 -0.9725566 0.8628799 -2.201918 1.0802033 1.4773322 1.4058306 0.3028686 1.5224966 0.6606759 0.11795916 1.9998353 -2.7271407 0.8229237 -0.6859033 0.8760271 -0.08866984 -0.37466544 -1.8025552 -0.9402776 1.0742999 1.8047277 0.001191292 2.9599159 -0.040688083 -2.0405462 0.5471127 1.0403756 2.0746903 1.5457028 -1.4396116 1.8855262 1.6250088 -0.90866387 -2.2556581 -2.401548 -0.53447604 -2.8475866 0.29520756 2.0124454 -0.63501644 -1.3015635 -0.13860264 1.2119217 0.59829223 3.4207232 0.68372333 1.8804114 -0.9927406 -0.09784013 -0.95789975 -0.4979101 0.21401772 1.3984977 0.7544956	L-vinylglycine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-vinylglycine; major species at pH 7.3. It is a tautomer of a L-vinylglycine.
71728461	1.2146261 5.852227 3.1826265 -0.5259986 0.071889706 -11.227777 0.563401 1.7014183 5.9632053 2.8648434 1.513492 -3.5013535 -5.491408 4.5960298 1.9352317 -2.3073456 2.0658822 -3.1482687 -11.870134 5.897625 -4.913992 -7.978992 -6.81525 -2.4407568 -6.1249914 1.3762957 0.5186049 2.7213142 -0.09275228 -3.0373921 -0.19497819 -0.9058319 1.5776241 4.465218 9.481715 0.78274536 -1.0631514 4.8838634 0.31110042 -0.12882745 -7.1289287 1.3429153 -1.3580247 -0.6158737 -2.5478475 2.0799983 1.3205131 2.08461 -1.4351732 7.6187525 6.096118 -2.2047093 5.404125 0.6334298 7.853748 -0.6096371 -1.3756589 2.7173607 -3.5812995 -1.8371712 2.7507865 -4.119048 0.8388981 2.9838088 -1.2322359 0.50829256 1.8454555 1.775404 0.109908134 -4.5509167 0.64938796 3.3119485 -5.370527 1.9055194 0.23700355 -2.368555 -8.585235 5.1580224 -0.6828244 0.6632645 -2.9427948 -5.124454 -2.8084319 -0.30340827 1.2230158 -0.52012265 6.6890264 2.2927148 3.8591695 -1.3255564 -0.58208257 -0.42363197 0.18964498 -0.21285637 -1.902787 -1.1416898 6.5831294 1.490581 1.2478659 -1.3989772 5.383509 1.0632794 -6.7208695 -0.95598924 2.262651 0.8110302 -0.022755206 0.5618329 2.8621283 2.5561297 -5.2933664 1.2656746 2.3175986 -0.77777195 8.569142 -3.1191413 -2.0717926 0.14763212 5.6621046 3.2781699 6.745038 0.5905517 -9.444324 -0.91396284 2.3559341 -9.154576 7.7385573 5.0904264 -4.977065 4.77617 0.58296967 2.111974 -5.8278155 6.8375635 10.876691 2.4473138 5.8869576 -1.8676684 7.916316 6.3256173 -2.9288075 0.21281882 1.3118696 2.5722091 11.307839 -4.1321073 -3.1038563 9.187941 -6.262075 1.7255256 5.9301972 2.2247849 -6.623135 -0.49252832 0.19818261 3.7457206 8.956155 5.747981 8.926388 -2.2055674 -7.423466 2.2335937 -5.1199613 -1.2571683 2.924521 -2.8824692 13.355288 2.8357253 -6.274598 0.1134917 4.9111233 6.7417607 4.291304 -2.3366551 -1.4962347 -0.0478739 7.045467 5.4513383 2.136831 -0.45119774 -5.158757 1.5391853 -5.0750775 -0.99190456 0.29419822 -2.5152974 2.7097125 -3.898242 1.5762054 -0.55781484 3.2440708 4.7313404 1.4120244 2.8338752 -2.1023824 3.347351 1.7487241 0.22933206 -1.5322547 0.3064172 -1.7959812 -1.3670229 4.2074757 7.2979016 3.3526828 0.9129898 -1.2077323 1.2892195 2.3138282 6.0312023 0.9309813 -0.9646126 -4.374239 -1.2234639 -3.1988928 2.3816998 -0.5676987 1.5789093 4.458028 -2.3223119 -2.4462657 -2.5108552 -0.5697171 4.809129 -1.684331 -6.3515406 -3.5216756 0.18874332 1.6152067 0.49347126 -0.34509784 2.5291884 1.2503902 1.6447858 -1.0187098 -0.5742658 6.8378153 -1.7068342 -5.0931773 -2.759023 -0.9039528 -1.2328321 -1.1207441 -1.6669371 6.1392794 1.3566701 -0.17729707 -1.7815181 0.28483596 -1.1570928 2.0893195 1.1302817 -2.35466 2.0515645 3.6341496 4.600486 -0.34480911 -7.5571504 -2.9334273 1.3553317 -2.9972363 -1.9499911 2.2706795 -0.29685706 1.9379922 -2.3824055 2.9643679 1.0203799 4.030758 -1.0044239 0.37671822 2.1086736 2.1260655 -1.5890212 8.275598 7.44676 0.4957074 -5.656004 2.5024254 3.4975126 2.6603293 -3.2370443 -1.4413621 -0.93065023 4.7890344 -5.097111 -1.8576288 -3.3743665 4.646172 1.4282475 2.854506 -1.7319791 7.5474834 -1.489289 2.217852 -5.948146 -2.1707835 -0.028775781 4.440758 3.0325093	Beta-L-galactose 1-phosphate(2-) is a L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has a role as a fundamental metabolite. It is a conjugate base of a beta-L-galactose 1-phosphate.
443867	-2.377012 3.4645066 -2.1297815 -2.2097242 0.22993156 -3.9796135 -6.430481 4.6578736 -7.560661 5.6349297 6.1012187 -4.9507537 3.0112839 8.922555 5.6468825 -3.1156502 6.394952 1.8587255 -10.45261 3.1984837 -6.2973995 -0.765758 1.7878957 -9.231562 -0.029350042 -1.2699642 -1.2554036 9.945831 -3.3402593 -5.370551 -0.36656183 0.003011115 3.3669953 5.125077 0.040055897 5.0927744 4.5398407 3.2019477 -1.4560943 0.7484537 -2.4441924 2.1808236 3.7240763 -6.188542 -3.2179022 -2.6221716 11.032737 -5.0952935 -0.8223568 3.3515506 6.6281996 -0.23941012 5.9263334 1.8333929 -2.2379684 0.42610162 -2.144966 -6.7681527 -5.6089535 -0.6206986 -1.5175766 -0.42305923 0.8208635 4.9592915 -1.4952387 1.6177324 -1.3054355 -1.2186937 -1.4633818 2.5698936 -2.654502 3.6213543 -3.505112 4.1762695 -0.77281815 0.23484808 -2.9426425 5.1958137 8.030534 6.189318 2.8432992 -0.36597902 2.5901594 -0.088940315 -1.5041977 -1.2782683 4.715064 -1.9791323 8.130063 -1.9611914 -0.80490315 -7.094115 -0.009291654 1.084131 1.975444 2.3263388 -0.25134826 1.8728985 -4.5109353 1.1010195 -4.3124633 -2.8909965 -2.1981728 -1.5501149 2.5423927 2.0279343 0.39539343 -3.7252405 3.3526921 3.4406552 -5.8741236 -6.0260625 -8.770933 -6.092465 4.6635423 -3.2577815 4.9185395 2.6705854 -1.0726709 6.992773 0.58387417 -0.9085999 -3.8829367 -0.7742588 7.7946067 -9.206217 4.5424733 7.869243 1.6846063 5.021281 8.415219 -1.3737969 -9.049032 1.93499 4.539599 3.504396 -4.2496285 -4.826379 0.43336296 3.7028375 -6.6644845 -0.16308923 1.1954705 4.3561873 10.980998 -8.639328 -0.9941833 1.6951137 -9.689432 3.310966 10.376335 -9.39126 -13.698314 4.678142 -3.9098234 -1.3089644 0.6871182 -0.3471774 2.4961839 -8.645066 0.4965963 -0.6416522 -6.687503 -4.0278277 4.3612237 -0.56615543 10.936828 7.520184 -2.510796 -3.7698963 1.3205378 0.5167692 6.315757 0.70839274 5.6857953 -6.8238306 6.4090714 0.6693143 -10.53858 -0.2475903 11.896472 -2.2089517 -4.687516 -0.8616145 5.0158615 0.22548239 -7.8765383 4.673091 -3.58406 -0.22371008 8.385083 -3.0123959 -1.1109829 -3.2168045 -2.0373309 -1.9321296 1.6610864 -1.1932952 -1.1568456 0.67527544 2.2700064 -12.1484585 2.2885935 0.36674142 -0.33813286 2.1775184 0.04507412 -2.2519581 7.1869345 2.57763 -0.7097834 10.048961 3.3042002 2.265986 5.641971 3.7436824 -3.791659 6.342269 0.013797313 -2.6828928 3.5209749 -11.0912895 -7.4911017 -4.0607686 -9.319416 0.18703577 7.738557 -2.0170903 2.6626222 -3.3174756 3.4380012 11.251971 1.8233366 -2.5079002 -2.566526 1.6450102 -2.9571455 0.7234268 2.6023335 -1.0689675 1.0347818 -3.7232826 -1.1721098 -1.1883605 -2.3093157 -0.80663455 4.3106246 0.24547613 -7.1270046 4.386725 2.0113926 8.425582 7.2304397 -0.24401903 -6.8696947 -1.0070632 4.4783845 -5.510594 0.8555038 -6.881754 -0.9055229 -0.19361745 -7.1670666 2.2059903 -6.55198 -1.2449939 -1.0233319 0.750558 2.347455 7.0090785 2.3931675 -3.2942586 1.3063713 9.314266 12.948676 -7.533086 0.9415687 7.860457 0.8884788 -1.6223555 -10.956775 -9.802974 -8.749323 8.254539 3.676022 -2.192638 6.195005 -2.5504978 6.8688817 1.3896444 3.6385648 2.5049403 9.360814 -4.048261 1.964957 -6.02419 2.331149 5.3075895 1.8633605 3.0357738	Butenafine hydrochloride is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.
51698431	3.6681857 7.9038434 -4.1575723 -4.106657 -2.6366227 -7.4340205 -9.267577 0.855601 -3.564466 2.8102736 5.4973416 -5.1970387 -0.0021258472 8.71527 0.108511925 -0.40648577 5.673121 0.9659513 -6.5658307 6.3259954 -5.748535 -1.0460008 -4.0736837 -6.1272335 -3.0945795 -2.0161612 0.18557611 10.162916 -1.3024218 -2.4385805 0.23300001 -0.14206733 2.0259466 4.77883 2.31061 2.1542866 3.4895842 2.1692808 -1.5532273 -0.37761033 -4.630101 3.0973294 4.9425745 -2.3951163 -1.187616 -2.3172562 7.358421 -6.289357 -1.2368325 0.44909588 6.672421 -0.3276131 2.0975318 1.4507966 -2.881251 1.6382093 -0.7652155 -2.7256644 -4.2598944 -1.7289736 0.2412057 -1.0093416 -1.0794172 4.8528566 -2.8159354 3.2974007 0.29075345 0.33277538 0.38021976 2.3811784 -0.20988475 6.767375 -2.2378054 -2.1028433 -1.2903736 -4.3848248 -4.83292 7.562022 9.751052 7.1738677 -1.0378861 -4.4784093 -0.5794944 4.3872547 1.9300745 -6.54303 2.4847186 -1.8366777 14.042776 -4.0442376 -3.00381 -7.416606 -3.20476 3.0961657 -3.6223361 5.0952682 -0.97225416 -1.8535105 -6.110895 0.9081561 2.2602367 -9.134574 -7.097435 -3.4603035 2.5697129 1.6311656 -4.179352 -5.20986 -2.3640034 5.2628894 -2.55583 -3.8603265 -1.694831 -0.61148375 7.272838 -6.096751 1.1893096 3.5323322 2.2559848 6.23002 1.1326114 -2.4054613 -4.0900884 -0.32297093 7.2367525 -9.127324 10.364629 7.5828953 -0.3592921 4.538026 6.74496 0.4096583 -13.460673 4.7795644 10.704934 2.8691196 0.8413734 -1.2958162 3.4963253 5.5760264 -4.3981037 0.048491903 0.33186537 5.3903594 6.3986716 -7.84463 -3.965516 5.141222 -4.9851165 2.3060696 3.1035597 -4.2634215 -7.761633 1.8357613 0.3292413 -2.315946 5.122353 1.7120461 1.6879357 -6.841352 -4.595549 -0.7221172 -7.6803427 -4.6507382 -2.8369884 -6.930138 11.205776 3.672412 -2.5990996 -2.7004166 -3.8581662 -0.6961435 7.844833 0.5536517 2.1462495 -3.9350626 2.628318 4.4866176 -6.0723085 0.6657007 7.7203074 2.0000372 -6.0644264 -1.9839995 5.3726077 -0.71925884 -5.939265 3.4258738 -1.3451174 2.632422 10.663741 1.029648 3.7254984 -4.8584294 -4.1098557 -2.3392012 4.8538094 -0.58160186 -1.2822682 1.4738281 4.729037 -5.601165 3.0072258 2.7802074 2.5976627 3.9893425 1.5907934 -1.3412378 4.702661 5.6512322 0.22852342 3.9690855 1.2435874 2.7353103 6.9690537 3.2047486 -1.9244417 -1.0729307 -3.707749 0.3453862 6.8030133 -6.4740157 -6.014503 -4.7320485 -6.0956025 -1.5304724 4.432479 -2.3592029 -0.5080036 -0.41959438 3.132804 6.7221837 3.3638983 -2.441899 1.2563751 3.5213976 -3.1783872 2.7110753 1.1716429 -1.2564317 -0.32733876 -6.799384 -4.9586053 2.3013897 -3.590512 -2.465871 3.7180984 4.85011 -5.572403 0.80968 3.9215481 7.0065227 5.833708 -0.75637496 -6.545072 1.2109578 4.9421763 -3.9703991 3.7194374 -5.325484 -3.151878 -1.7523109 -5.0336084 2.056427 -9.5543 -2.2840228 -2.686896 0.58696795 3.732637 3.692791 1.3285514 -2.3307242 0.2760903 9.561645 10.776826 -7.34558 0.3398294 0.79635274 -5.6210613 -4.0375695 -11.330552 -5.0162463 -6.0548015 5.0849247 1.5011107 -5.050888 0.51138395 -0.9404876 3.7200775 0.07376047 3.6326666 -0.2333695 8.341868 -4.2752557 1.0358033 -9.370876 0.46192992 0.59542763 1.0915407 4.1863184	(R)-prasugrel is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel.
71668376	-0.9901318 0.96047753 1.0670251 -3.0294542 -0.352448 -6.4462223 -2.1423247 1.5664337 -2.2390158 1.2901932 5.0949574 -4.918954 0.7370839 2.585949 2.2155845 -0.43858647 -0.64063597 0.17258656 -4.7141247 2.1050127 -4.5255775 -5.043029 -0.7469375 -4.613232 0.95982033 1.5702431 0.5530072 2.641828 -1.4092453 -2.5070488 -1.1014718 -4.08214 1.1878415 2.5900836 0.28659183 1.7188634 0.09164366 1.6470556 0.3752688 1.6533643 -2.8787932 -1.4939594 0.3108958 -2.2532654 0.19961506 0.4174588 3.6610658 -0.97559965 -0.3735794 4.468916 5.072299 0.105053924 1.4350555 1.6231006 -0.2722301 1.1664753 -1.8818204 -1.3717581 -1.6391667 0.0852493 -2.2779865 -1.1997389 0.170454 0.68021053 -0.41095397 -0.41632873 1.2055818 -0.43484744 -0.5404925 1.2986279 2.5621738 2.5038855 -1.1166365 -0.41641742 -3.4184003 -2.2231536 -3.8010328 3.581966 2.4638474 4.1304607 0.30309632 -3.3225 -0.88350224 0.28118807 1.0236646 -2.018121 0.626741 0.9099682 3.678787 0.7374108 -0.6510502 -2.9773445 -1.7802943 0.56155956 -1.1424971 1.3887463 0.6319901 0.23237607 -4.6883297 -0.33914468 1.302203 -2.8798711 -4.250306 -2.165492 1.7366832 -0.4377371 -1.0652663 -2.4952817 0.43290403 -0.37657762 -2.2779052 -3.140571 -1.3084067 0.72199047 4.689927 -2.229887 1.9093246 -1.5435283 1.8413943 2.9521253 2.8779113 -1.0592301 -3.6848912 -2.291253 3.588837 -3.5553083 3.0950606 5.503237 -0.8507473 -0.95233345 2.0958967 0.37937102 -4.694266 -0.91842395 4.3667345 2.7866228 -0.43013704 -2.3960705 4.058178 1.1587664 -2.0503242 -0.92475164 0.2852299 3.6940598 6.6357393 -4.128085 0.39783576 0.644518 -2.2996368 1.222738 3.5457926 -0.48826346 -7.629559 -0.122405395 -0.0007381886 1.7567751 4.2893133 0.48872373 -0.29709598 -3.2753544 -1.9511343 0.4067595 -0.3078665 -2.899937 3.0084414 -3.8812923 5.535393 1.3735706 -1.9665926 -1.361707 -0.9514888 1.3738995 3.0799255 -1.3531718 1.9706054 -1.752497 3.2987776 1.040484 -1.9179478 -1.0372554 3.8970408 0.042355597 -4.8899946 -0.85922706 2.2878196 -1.3095164 -3.850583 1.513639 0.34712458 2.9547577 4.316625 2.081357 0.154345 -0.28376752 -5.6645384 0.10509523 2.389029 -0.11399021 -0.48815498 -1.5859671 -0.7736437 -2.9130926 2.060104 1.8629826 -1.0882113 -1.3030443 0.5023895 -0.67907983 2.525383 2.2752378 -0.16005123 1.9763993 -0.71201634 0.14207189 2.4870698 0.21327786 -2.5159662 1.2048678 0.035235025 -1.1070963 1.4739331 -2.1627119 -3.0136614 -0.9727586 -5.0850205 -0.92043793 2.17192 -1.5821698 -2.691246 -0.7542898 1.0494379 5.8544793 0.25685048 -1.5343031 -0.07287138 -0.25950617 -0.33915037 0.5681219 1.1657794 -0.6416209 2.0836444 -1.1897951 -2.1526592 -0.29526007 1.3371814 -2.1901636 -0.28654143 1.1760311 -2.78229 1.4469019 2.2077136 4.4711013 0.46747506 2.1813111 -2.349676 -0.29404044 1.9995072 -3.7722178 1.5176562 -2.464243 0.65830374 -2.6356432 -1.5136994 1.4025271 -3.5642557 0.502105 0.5532657 0.74990505 2.8497586 1.5683353 0.11990389 -0.8036753 0.4638626 6.4072137 6.0659766 -2.1402519 2.7306373 2.10242 -1.1008493 -1.2003404 -3.5081959 -3.47713 -3.566775 2.0868647 4.942354 -2.0469644 1.2444212 0.3777145 3.7260811 0.34432843 3.8025405 0.8740447 3.20841 -2.576949 -0.10596117 -3.920066 0.30961987 -1.7954458 2.8332288 1.1838152	(S)-3,5-dihydroxyphenylglycine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (S)-3,5-dihydroxyphenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine.
5360349	-1.0382844 5.2095156 -2.3982306 -1.0573565 1.9275657 -2.559993 -5.8418627 2.0901132 0.48420024 0.84659433 2.901842 -5.04196 0.8384561 5.470038 1.3034027 -0.55575997 0.28530303 0.86620873 -8.692136 2.2366428 -3.1135242 -0.9846027 -1.8752487 -2.1787913 -3.0372133 0.2630774 -2.0429075 2.756866 0.070575275 -1.8180654 0.91104484 0.87863094 2.8884652 4.0175023 3.45976 2.1928797 1.0519718 1.0140358 3.23909 -2.7771327 -0.026407573 -0.5114598 -2.9390018 -2.2073593 -2.8997605 -1.0912277 3.0776684 -1.8539857 1.0762001 1.6158483 1.8383017 -0.3144282 2.538446 2.6159353 1.149252 -0.5369631 -1.0004992 -3.0383675 -4.343691 -2.3716433 -1.4481465 -0.17171477 2.2280395 1.7976859 -2.4949882 -1.0381721 -0.5773239 2.945787 -1.8844873 2.5988894 0.12729646 1.4338555 -4.1194406 -2.8619795 -1.565912 1.7502465 -2.0959158 2.632447 3.8906012 4.701003 0.45390424 -1.888548 1.7578892 2.2610638 -2.1823409 0.97856045 1.6441416 0.7296709 2.1805458 -2.6350927 -2.7083657 -2.8472838 0.11656882 -0.67231905 -0.4399257 1.5598035 -1.3148375 -0.006985128 -1.9003345 -0.32072818 0.080671445 -1.5091488 -3.6059172 -0.7211387 2.836004 -1.3892853 3.0525837 0.6411339 -0.51649463 2.1575265 -1.5315714 -2.8037393 -2.5756621 -3.146556 5.3088727 -2.7560582 3.4286723 1.9682992 3.0956538 3.6271346 3.1035652 -2.4929404 -6.01591 -0.47077587 4.170679 -0.7528305 7.1698403 1.3455356 -0.08112514 2.8319874 3.3909616 -0.04691299 -5.8767095 2.8459623 7.117512 1.284881 0.081383094 -2.2632332 4.646828 5.0984 -0.1077437 -2.7404757 -0.090463 4.2884607 2.9340482 -2.4208317 -2.3412118 3.6233249 -6.8546863 0.39748555 3.7701085 1.4905083 -7.8688736 -0.5870146 -0.9541142 -1.3205128 5.1251674 0.6461842 0.45918643 -4.9866376 1.0181334 -0.3969155 -4.6589646 -1.7597705 2.4839978 -5.4342575 5.780471 1.8912432 0.86591434 -0.6529679 -2.245597 -2.8863456 4.7595944 -3.1724312 2.7983582 -1.434003 -0.22889301 -2.00975 1.4932017 0.36014962 2.1322753 -2.123324 1.2543631 -2.632133 5.4975758 -1.8839009 -2.1020207 2.0123136 0.354045 -1.8096309 7.949413 0.16712746 -2.1225579 -1.4295908 -2.8498654 -0.27881572 -1.78614 -3.9673142 -0.57967114 -2.8233054 4.144545 -4.82926 2.3702235 1.1160153 -0.2939388 2.9648643 0.32137066 -1.5885525 5.4496636 1.4499257 -1.3101444 6.3748555 4.271828 4.9782486 3.7332566 3.856783 0.9415935 3.7009795 -2.7015028 -0.330735 1.5781381 -10.564542 -2.5049553 -0.4504086 -4.193052 -0.9090116 2.8537414 -7.2216096 2.7936947 -3.1270394 -1.9605036 3.4661553 0.4100444 -2.0147316 0.21494982 1.8190078 2.2007744 -0.33624747 3.0816047 1.5668728 1.4050407 -5.0765057 -2.271402 0.61242396 0.032393795 -0.9624976 2.5147126 0.8988571 0.2797269 0.3467813 2.4823167 1.1951848 2.442008 0.90967005 -2.400536 0.99332917 2.1232517 -5.2488203 1.7260318 -3.3034627 -1.3281509 -1.185252 -3.8139064 3.8405523 -3.1937144 0.4250793 -0.85318005 2.105466 0.9592502 2.2691898 0.34386194 1.4490384 1.2657573 3.077396 6.4418726 -4.302946 4.2891493 0.36714166 -1.2616385 -1.3828465 -0.58537215 -3.3615634 -0.3837902 2.4518268 0.7331316 -2.16451 1.2846882 -0.44628423 -0.21614869 -4.8435555 1.0241048 0.108812034 1.1891611 -2.711882 0.556018 -1.0301046 0.53175974 2.672161 -1.474119 -0.7152865	6-chloroguanine is an organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. It is a member of 2-aminopurines and an organochlorine compound.
7251179	2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071	(+)-jasmonic acid anion is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-jasmonic acid; major species at pH 7.3. It is a conjugate base of a (+)-jasmonic acid.
24778933	6.7040324 10.681311 4.7767816 -12.604352 6.7874904 -10.779615 -5.5780478 10.9574 -9.150241 7.6847286 14.846825 -14.648473 4.2075043 -1.3508291 -1.9387096 -9.658317 -2.0364125 11.341994 -21.939997 0.21185803 -9.590376 -8.694172 -0.33922178 -21.759087 -8.864092 14.166652 -0.6609301 19.583677 -12.070823 -13.624244 0.73324394 -10.605688 -3.8656256 10.586458 16.210665 12.274144 -8.190096 29.103168 -3.0603733 12.589433 -5.8644238 -15.311383 -3.917235 -7.530807 -21.524492 1.723308 -0.7531537 4.4071975 -1.5072386 8.658878 17.072348 4.902726 13.555296 8.293251 12.255556 -15.527724 2.2524235 -3.3156893 -2.3053205 -8.334467 -2.1680152 -20.858936 3.5468526 23.997837 9.938151 3.2293222 0.720657 -4.3447766 10.60491 -6.056467 -0.42634273 -0.8401381 -11.429476 12.296113 -3.0019393 3.375827 -8.077739 12.192537 3.997206 6.080713 -11.989712 -2.6636288 -0.09606302 12.545939 2.822685 -0.46032852 9.223106 8.073326 24.81741 -11.539366 2.3626585 11.354374 13.672511 -3.5704184 -2.612052 -0.30870256 8.272962 -1.1628461 12.62537 13.70812 11.573746 9.2309675 -8.446645 -1.2938007 -21.03987 8.343627 3.8031657 -3.1803975 8.854585 21.08354 -11.5242605 7.514996 -19.309237 -3.2832694 5.792051 5.5437317 -5.0256715 7.0053363 11.95299 16.452719 25.057663 4.577374 -13.569651 -0.35531256 9.080418 -36.490772 19.242685 25.258331 2.7089078 17.146404 22.075712 -14.3161 -9.668443 9.440625 15.379253 -2.136104 9.992968 5.893542 27.932358 2.521149 -13.005639 2.8282552 0.03701219 8.717916 24.31867 -30.197208 -6.484711 24.047422 -18.041468 2.3644562 7.557102 0.7727363 -18.420399 4.2247295 -10.388726 9.313349 10.453436 22.657482 31.693565 -3.1723497 -20.332394 7.9129868 -13.33594 -15.006394 17.157057 -0.54156566 11.646959 20.440098 -11.264779 15.5935335 13.029539 20.535376 -1.6507325 3.7675006 -4.6666026 -1.843652 31.514805 9.731353 -20.97084 -24.061056 2.7937484 4.2984605 -10.412345 -2.251209 14.255112 8.70672 -6.7070603 3.1840546 8.59018 15.6908455 7.4970946 28.439512 -3.6455011 -2.8200326 -0.729404 1.4121876 3.4311783 13.512731 7.904374 4.069416 -15.414099 -2.637059 6.970392 6.742633 6.702765 -10.746874 1.8113198 -0.33072317 2.7689145 4.2536726 -10.24278 -2.4240136 8.258396 -17.16807 -1.9739947 -0.41449082 -10.736038 -1.1055005 21.204367 -5.8994746 -7.1354637 12.690961 -11.814301 8.292944 -34.669743 1.6169002 -11.380981 0.07355683 -9.719139 12.179837 4.9976583 7.182818 -10.225754 -12.201731 4.5327544 1.8942643 24.4215 -1.6010797 -11.164632 -0.17306465 -1.6144629 -3.393873 7.3697505 -7.2625084 7.3975673 5.7322145 3.5064101 -2.9539807 -5.7132154 15.189894 10.053862 1.1782825 -0.23022914 1.7710602 3.4833791 -4.4955187 11.678799 -15.019672 -12.676111 -9.440509 6.28725 -11.416957 -1.2886063 -10.842474 15.976674 -0.45045638 1.5375055 -12.053213 14.692634 -7.1760736 -10.847297 -5.4587383 6.7726655 4.0368247 5.338474 23.824982 -7.04858 -11.238363 13.935881 -8.375885 -7.0628166 -3.1644642 -9.086753 -3.498962 16.729162 8.066747 6.0645747 -5.8613987 11.274177 8.892666 18.105543 6.682892 12.607357 -3.4190028 11.0587015 -14.303838 5.1882634 3.6924052 8.19924 11.495147	1-oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:1 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and palmitoyl respectively. It is a phosphatidylcholine 34:1 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid.
25245801	9.371401 21.454288 7.2137966 -11.968701 8.604969 -26.345276 -5.250517 19.597275 1.6556138 14.823704 19.148294 -19.333357 -2.1859767 4.739093 4.1074834 -12.962581 2.619993 2.3784325 -35.347378 11.017992 -25.353539 -20.662615 -17.413147 -24.430157 -17.81269 12.376801 4.636679 21.272633 -11.792305 -17.867697 -0.12397005 -5.803428 0.88764864 18.702272 22.153397 11.764143 0.108111136 27.558254 -2.5796776 10.046494 -15.723994 -6.456527 -4.163402 -8.746583 -23.239931 0.934655 6.1475005 1.813281 -3.9861174 12.087448 26.227701 1.7155681 16.829994 13.156757 21.208979 -10.516919 5.165536 -2.722033 -8.6150465 -13.71415 4.749701 -19.396402 10.54502 20.539143 2.0883665 -0.52533543 7.2140784 0.10173017 6.4082623 0.86029994 0.011259645 5.7017164 -21.72386 11.6351 -3.6901765 2.949879 -17.839176 10.529846 6.705782 6.619956 -13.572262 -12.088769 -0.8570669 11.381928 4.3085284 -3.768589 15.752962 10.718334 23.330961 -11.168521 -2.4469771 3.8340213 8.953551 1.7631612 -6.94619 0.37531474 15.06042 -2.0763245 8.971046 8.735483 13.389256 12.059215 -13.528555 -2.409644 -8.266933 0.15784368 1.4016079 0.11657445 9.640391 27.22691 -21.49436 -1.0171404 -16.750267 -2.9996881 16.57837 -0.7901681 -3.4523585 2.632234 17.91191 18.252176 26.300045 0.005595587 -29.9524 -1.3077524 13.053342 -30.91195 31.927067 22.57175 -1.4311248 23.18069 20.48072 -4.769974 -19.438015 20.636639 27.702068 -0.68058985 10.723277 1.7564576 34.257904 13.00459 -5.790057 -5.8485646 3.765883 19.549726 33.491035 -31.020468 -6.9099298 32.34169 -26.134296 3.9880018 16.841055 1.3822818 -26.15792 3.451104 -9.098705 7.265029 21.763767 26.749971 30.532236 -9.935672 -18.694826 3.9893432 -23.56422 -15.838405 14.171614 -11.0425825 30.217276 16.799994 -20.615984 3.9738874 9.254111 18.341183 9.883343 -6.842808 -0.35405773 -7.226499 31.643255 13.201932 -7.547081 -15.932157 2.551757 0.38047814 -10.190957 -2.3642962 16.02513 3.5292711 -4.6227994 -2.158872 8.170593 6.2673845 15.684265 21.373255 -0.8636815 -2.763168 -8.296062 5.4113 2.6017594 1.0886357 0.35624117 -0.8744937 -13.717003 -11.745634 13.068603 19.414665 4.38512 -1.7363272 3.2690022 -2.7291026 13.464471 13.952425 0.04942897 1.9042252 3.47831 -2.1490452 -1.7300512 9.802844 -9.4257145 6.0556717 18.27423 -3.3769763 -4.786214 -4.3513527 -11.21809 9.993489 -28.714527 -9.395963 -7.267861 0.18081833 -3.7847672 3.544721 -1.9795567 14.489249 -9.206865 -9.771813 3.1191778 1.6243474 25.648201 -4.2804937 -4.4027634 -3.4403944 7.1635895 -2.4457726 1.4958351 -9.193575 16.372868 1.7895947 4.5871687 -7.9581156 -6.352553 3.5743718 17.723349 7.241819 5.1281047 1.9959337 -2.5063992 6.0775466 8.930928 -23.823622 -9.244757 -6.3777223 0.3112185 -11.792608 -2.316221 -6.7008567 11.135876 -3.618943 5.6118083 -1.270696 15.28497 -8.175152 -3.0888374 3.2941184 14.199988 0.87212116 23.04997 11.605808 -3.519975 -16.627386 5.5857334 0.35270524 -1.1611104 -8.311373 -10.828417 -1.0057878 19.54691 -5.868926 0.7120228 -7.72612 11.3726 -1.8723233 21.807865 2.6626909 18.506765 -7.164064 5.9724593 -23.022495 0.38520396 8.777799 8.73147 11.519509	3-hydroxyoctadecanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctadecanoyl-CoA.
25203533	-0.14555764 2.515996 -1.3976262 -0.6549857 -1.0349594 -5.83437 -3.3111732 -0.6998635 2.5298347 2.510539 -1.1841336 -1.9035647 -1.9852551 4.172211 1.5173948 0.5780958 3.7858446 -1.7715421 -5.654816 4.393115 -2.6405606 -6.055234 -4.612749 -3.015951 -3.0514104 1.02777 0.7395639 4.7180877 -0.045908645 -3.3653374 1.2537211 -0.06013869 0.4387653 3.7710981 5.489331 0.19162144 -1.3238643 4.00021 -1.2688572 0.74237305 -4.377682 2.508242 3.3683734 0.23402634 0.09225188 -3.154074 0.7205374 -0.2785783 -1.3947546 5.3426733 4.371153 -1.953608 3.3558838 -0.22487238 3.1854534 1.4407134 -1.550902 2.1525748 -0.77320766 0.2755379 1.6731794 -3.7864738 -1.6763775 4.3137236 -2.2047293 0.32325864 1.2914077 3.225361 0.37249458 -1.6493837 -0.33345106 2.650114 -3.37315 0.041627437 0.3662537 -3.8035839 -5.179657 4.6352153 1.8709159 3.2482378 -2.5754936 -1.9146421 0.106437 3.226241 1.9814385 -4.156745 2.2161937 -1.1156201 5.1967053 -2.1403234 -0.20802215 0.032697577 -0.40718308 2.0585437 -2.291213 0.02375568 0.6144519 -0.2423566 -1.5821675 -1.9704695 2.2175996 -3.4876924 -5.7007017 -0.17773557 5.292249 1.0686588 -1.9939879 -2.470975 -2.6069744 2.6251242 -1.9524833 0.9632922 1.0047398 -0.5080358 4.510992 -4.68465 0.71173525 2.0616686 3.991933 3.217684 1.6739671 0.8508301 -2.7907696 -2.1024628 3.7718854 -6.0001683 7.3786783 2.0653334 -3.8799596 2.598491 2.3517184 2.5649052 -5.4176908 4.349294 7.203336 2.1210494 2.1013098 0.12866627 5.688953 5.4532127 -2.3341439 -0.15690741 -0.14341572 1.3416537 3.998028 -2.026507 -2.573955 3.87648 -3.6360948 0.5931502 1.102545 -0.3405618 -4.032022 1.2977647 1.644567 -0.81783897 6.1691155 1.936259 4.4470334 -2.6888769 -6.357035 0.78837866 -1.9583693 -0.77625334 -1.4606851 -2.4665651 7.900445 2.3848398 -4.8295274 -0.7205976 0.74869084 2.033246 3.3177123 0.91693205 -1.5528224 -0.9290416 1.8922005 4.9575014 -0.74085784 1.3933251 -1.2452339 1.2040064 -5.018125 -1.2883627 1.0556535 -1.9801736 -2.0078466 -0.7712238 1.665668 1.0097871 3.691505 1.2963727 1.9097615 0.6026995 0.016246915 0.44766265 3.088025 0.103090614 2.0929024 1.7540114 -0.16979504 -1.2072693 0.98831505 4.937367 1.4784939 1.1218837 1.9077476 -0.39562544 1.1255264 3.5220108 0.92385346 0.010709599 -1.2304276 -2.2988458 0.6514691 2.2384129 -1.0742701 -1.1731374 0.461769 -2.3648353 0.7902048 -2.345553 -1.8097472 2.2796173 -1.7297 -3.4842505 -2.1394076 0.72140574 -0.043285847 0.79239434 1.1601417 1.145812 2.1467748 -0.029180706 -0.08236497 0.5113463 1.3352574 1.011785 -2.7277336 -2.273366 -2.357991 -2.0252216 -3.3424282 1.5505608 -0.15467778 -2.2234693 1.2982713 0.4574376 -1.9132856 -4.1055455 3.1433892 1.2602264 -2.0924416 2.7212865 1.1047462 3.467951 2.7415836 -4.4629216 -0.42980024 1.1754438 -3.754376 -1.0883837 -1.6613406 -1.2351903 -3.5301716 -1.6667979 0.85713905 0.080340385 2.3150678 0.5853837 -0.5216824 -1.3854073 -0.2630304 3.3599734 4.6060944 -0.31719398 -0.6942802 -1.1362896 -0.8823957 -0.74018025 -4.3826327 -1.364301 1.5754584 1.8041062 1.3605475 -4.874166 -3.82543 -1.5818142 4.1227484 1.2336555 0.42141557 -2.14016 7.0061946 -0.3373261 -0.4808811 -6.992841 2.048278 -2.9450078 0.9491625 4.2744117	7-deoxyloganetic acid is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.
56927733	6.2865863 14.582386 0.45680493 -0.41702324 3.571869 -14.357516 -1.6301918 11.146566 8.727021 5.2569814 9.185365 -9.283468 -3.3325677 12.312422 2.4596162 -5.017339 2.7473457 0.6505905 -20.077791 8.657837 -11.292275 -10.256632 -13.180726 -3.6477563 -11.419855 1.7816106 -3.1021464 8.597663 -2.588357 -8.028446 -0.8200547 0.82386935 3.0761662 6.7472773 13.756286 2.5912385 2.3075812 7.491302 -0.66878283 -3.8888223 -7.4342656 3.5646238 -2.228569 -5.190318 -8.557081 2.8633332 6.3017306 -0.6958142 -0.43178165 -0.6571272 13.8483925 -5.4525323 7.017129 6.2910447 9.562806 -4.664822 -2.2201145 -4.515368 -10.441602 -5.687994 3.5915818 -3.4468095 4.2150264 6.9098167 -3.148294 -0.16509542 2.8439424 3.0818465 4.182619 -1.0078322 1.9809242 4.0006914 -13.028007 2.2478957 -0.5166037 0.5378292 -12.054782 7.630126 4.8822846 4.2881083 -2.4555683 -8.658117 0.8043318 2.3001902 -3.504478 -0.47389397 10.964755 4.9722495 8.386521 -6.543894 -3.1134765 -1.7157893 3.100556 -1.6197028 -7.821197 2.4277337 9.561163 -2.5935657 4.0472226 -0.8566104 5.2776365 2.9678533 -10.758218 -1.222445 1.9639462 -2.7401252 3.6979887 -2.8386881 3.6258705 11.545455 -10.265126 -3.6370506 -2.9612093 -1.3390062 15.049731 0.078174084 -0.7907021 -3.2504585 11.140808 5.3680983 12.385514 -2.2798529 -21.421513 -0.26410258 8.26973 -13.326807 18.311464 9.185055 -0.35879993 11.289573 5.22105 2.20021 -13.390954 9.794449 18.765272 2.0708382 11.240189 0.16728666 12.840376 11.403799 2.2301137 -3.7624848 0.38279477 8.622947 15.761184 -6.2149734 -2.0551298 18.240013 -12.096932 1.3259846 10.946397 3.9642332 -20.014395 -3.4047122 -1.503209 3.807579 13.46586 12.096968 9.1617565 -6.1826763 -4.8441358 0.7640692 -17.33594 -3.1341605 3.647462 -10.449503 18.300262 5.068813 -9.388117 -3.121116 5.022609 3.9488442 9.383697 -6.7503033 -0.21045211 -3.9761326 11.886632 3.5328488 9.839079 3.734072 -3.6320736 0.9087635 -2.7710552 -4.300431 5.7806997 -3.756835 1.1180756 -2.338034 1.8375864 -4.789352 9.571376 6.8048525 1.6509804 -1.6887287 -6.8041735 4.409281 1.3380986 -5.858095 -5.4050803 -0.5586931 -4.7683554 -7.0960364 7.4237633 10.562167 6.465135 5.807721 0.5404082 -4.4224887 9.225055 8.79405 2.8759418 2.674034 -2.304087 7.054184 -2.537022 5.6420345 2.8515456 5.65617 5.7442937 -1.6448855 -3.6506755 -13.435212 -4.6214094 2.8086793 -7.0220547 -9.838915 -2.4027216 -5.9139986 2.24149 -4.9502263 -1.4409022 7.2176375 0.8070429 -0.26644143 -1.4639751 -0.6906762 11.098438 -3.9713206 -0.0065044165 -4.0483522 3.1719532 -5.8615317 -3.7753701 -3.6772964 7.854564 -1.5170503 1.9162737 -1.61925 1.3622025 -2.0948033 6.435393 3.8514748 4.4566827 0.9698739 1.2456284 7.758825 -0.9308528 -12.99602 -3.5850964 -2.0275598 -1.5982511 -2.605486 -2.4460676 1.2629038 2.3475971 -3.8363724 0.6936661 1.1615846 2.2948763 -0.71550715 1.442435 6.4042444 7.513193 -5.664879 14.236009 4.4246893 5.0050993 -10.385228 -0.25330263 3.0005891 5.7262597 -9.573625 -6.0208316 0.009498313 5.6317167 -10.022612 -0.75638884 -6.2850585 2.4089804 -4.183174 3.9350333 -2.180208 9.333693 -6.3200884 2.40319 -6.5524983 -6.027999 4.447445 1.2733437 4.9460974	2-hydroxy-dATP(3-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-dATP. It is a conjugate acid of a 2-hydroxy-dATP(4-).
136227916	6.6995955 21.405867 -1.927739 -0.15667993 6.7686048 -23.24266 -8.691034 15.092601 12.966671 9.137211 10.940739 -18.21785 -3.8873215 21.581057 6.1327553 -1.8189155 6.5290647 -0.31174374 -34.524406 14.071623 -14.153149 -12.443077 -22.316818 -6.651709 -15.473994 1.12064 -5.60358 13.901578 0.48065698 -12.93808 3.656403 4.969267 6.25594 9.284087 21.229471 0.3060081 2.3021235 12.346776 3.3265784 -10.520024 -9.806638 5.178825 -3.5338001 -5.1464205 -12.939264 -0.26262414 5.6151023 0.69768065 2.0637598 6.1105347 14.151613 -8.143076 7.849801 9.982964 11.444692 -6.335603 -2.4814825 -5.386324 -12.161898 -10.026523 2.2197673 -4.5543213 7.7049017 12.675537 -8.713271 -1.6625547 0.8601954 5.9769955 3.575611 3.1070366 -0.10637428 2.46038 -17.039497 3.7151544 -0.72537863 3.0291684 -15.477466 15.487652 7.635332 7.9087543 -4.795833 -9.987532 4.4418755 10.0120945 -4.860761 -0.82736707 15.841345 2.9691958 12.96549 -14.17748 -4.536222 -5.0999193 4.4123535 -2.388933 -7.990992 0.97525346 10.337244 -5.133578 1.5118713 -2.977374 4.3651843 1.3912735 -16.83031 -0.56434095 9.042533 -2.0590081 8.056101 -2.9952142 2.724226 16.753506 -12.460628 -1.5316923 -3.3234391 -5.062723 20.6543 -5.9478436 0.25146642 0.84673405 18.644032 10.5933075 15.736787 -2.6834111 -30.798336 -0.6687499 14.887765 -15.78603 29.111963 9.546566 -4.0739837 15.350103 6.8549123 3.8048992 -20.237873 18.446905 30.866728 2.6870954 11.7076645 -1.5502945 17.880547 19.749485 4.329088 -4.86745 5.0643764 12.967374 22.250683 -7.7466636 -8.332776 26.09014 -21.847418 3.0765975 17.227736 2.457551 -28.235271 -1.9224182 -6.450943 5.4694467 22.690422 16.686626 15.471662 -10.912028 -7.9183598 -3.6899328 -26.744118 -5.089574 2.7976646 -15.388654 33.55063 9.238939 -7.859855 -5.4599304 5.038493 -1.9358141 16.991877 -10.750948 4.4458866 -3.7119412 12.604367 0.95683706 9.273611 8.192107 -3.5181155 -0.1932159 -0.24036555 -7.2574677 17.444782 -4.4150934 -0.095191 -6.03814 0.8950591 -8.7887745 19.541964 2.8636346 -0.396905 -4.204678 -7.1028438 8.020872 -3.8473828 -9.581899 -4.4809217 -1.3265076 1.6836951 -9.271474 11.543562 12.645218 9.061908 6.5779095 2.8992434 -11.709501 11.027144 11.782402 6.1255484 8.309432 -1.4216928 13.45691 0.60950017 14.349238 5.7551217 9.725292 1.8698105 -5.4819765 -3.4188733 -27.0635 -7.1720057 3.7296915 -11.900403 -14.345577 -4.969458 -9.794379 7.079834 -8.53246 -1.8821844 10.1504545 0.056567788 0.8113188 -3.2827768 3.9264166 15.128286 -1.6220526 -0.28804582 -6.320938 2.5165327 -11.8687315 -8.0790415 -0.023013964 7.514078 -2.8066063 2.7091155 -7.43051 -0.71554935 -5.1330895 9.912211 7.5791664 6.972562 0.49023396 0.5804572 12.925232 -1.9481579 -24.058311 -6.153826 -4.865254 -7.70863 -4.863317 -4.6116943 6.313584 0.0753406 -5.8206363 3.33996 1.7361803 0.6177097 1.282278 2.3526688 9.539477 9.151868 -7.0051684 22.799501 2.720437 6.364556 -12.001864 -2.0867407 2.5298777 6.4176903 -12.374867 -3.2633588 1.0605912 4.3293085 -17.07903 -2.2089229 -8.731448 3.542312 -9.338959 3.3935888 -6.368382 15.362611 -6.858929 1.299551 -11.421291 -4.826584 4.489387 -0.880393 4.8308625	Cis-diammine[d(pApG)]platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pApG), coordinated to platinum through the adenine and guanine N(7) atoms. It contains a 5'-d(pApG)-3'.
72193721	2.6777391 3.5233028 1.7238705 -8.7164545 1.5548501 -5.943471 -2.1430578 8.658211 -6.8648233 4.968136 6.0143194 -9.676377 1.4301414 -4.5663834 -3.0469801 -6.0939875 -2.1605082 7.917583 -10.116552 -1.7420793 -6.9201937 -4.394453 -1.060526 -16.779968 -2.8580878 11.268827 1.3365865 10.84452 -6.8267455 -6.0534663 -0.017194197 -7.0487847 0.103402026 7.272283 8.525884 7.675059 -6.4804688 18.328781 -3.257997 10.550345 -3.0478497 -13.05514 -0.108010754 -1.5113286 -12.480394 0.85227096 -3.3418198 3.3292813 -2.1132674 7.13448 9.167085 4.3810067 8.215464 7.1890182 5.9929075 -9.227692 1.1769074 -2.787618 1.26382 -2.921632 -2.195149 -12.411237 -0.16010363 14.33422 7.687794 0.74768287 -1.4453199 -1.0297192 4.958934 -4.59354 0.47953144 -2.2855008 -4.7758307 7.463628 -3.394024 0.15145008 -0.4546862 5.8400445 1.181114 1.7904624 -9.0329075 -4.0827107 0.77473617 7.6696267 2.3664093 -0.16781795 3.3849497 4.30658 12.294449 -6.844036 2.7961092 10.250661 7.53187 -1.5660471 0.08188148 -2.6037686 1.5152174 -1.0627488 6.2491374 9.453662 6.946802 5.937062 -6.308891 -1.2914623 -12.088843 6.784742 2.525001 1.6156979 6.3401337 10.4314575 -6.100641 8.428322 -10.42284 -1.4786074 1.5890794 -1.4957603 -0.3168286 3.781945 7.0830917 12.635897 15.100196 4.847743 -8.788063 -1.2792004 3.920956 -18.17178 7.8377137 12.446932 1.7755153 6.250007 14.455036 -10.199244 -3.9832754 3.856872 7.123045 -3.5532637 7.247998 2.8865924 16.698736 -1.6936067 -8.368059 1.9803681 1.2518253 7.3760247 13.153675 -17.927906 -6.490479 13.767505 -10.041771 1.0311639 4.608048 -0.516089 -8.286846 2.2550576 -6.856896 5.027759 7.770068 11.806119 17.613333 0.16216838 -12.645701 4.4192038 -6.631678 -9.522126 9.607153 0.9466468 5.2637 12.403317 -5.4076767 9.028565 4.410455 9.6410885 -2.0857913 0.6751553 -2.7235298 -1.722655 15.8785925 4.940076 -15.064998 -16.578447 2.8365922 1.5700432 -5.5203004 1.6744611 8.649162 5.333675 -3.4213653 0.9525515 6.814844 11.683244 4.0208597 16.068737 -4.231087 -0.52921283 -3.0066304 2.7821558 0.8280263 9.339862 7.104331 1.6082553 -10.921762 -1.5543696 4.9808445 4.616474 2.067811 -10.877413 1.6149069 1.3714325 0.62678605 0.42468113 -5.798817 -0.5065765 7.1257806 -12.746039 1.2986629 -4.2291803 -9.582476 -2.7146118 10.652879 -4.6563215 -4.3115525 7.636525 -7.0540247 5.867652 -22.307276 2.884119 -5.2874713 -0.18834975 -9.425554 9.85115 -1.6163433 1.8937385 -7.8927135 -4.7552676 0.8018748 0.50229645 14.2122755 -0.5164295 -4.2219086 2.2481747 -1.3460228 -4.8927736 3.4179428 -3.736038 3.800434 4.6373672 3.2101383 -2.2260227 -5.303913 10.013229 8.045909 -1.9133724 -1.6897798 3.8157613 1.286161 -3.7942617 8.032918 -10.517637 -8.555016 -5.8443894 1.7519387 -7.927262 0.025800161 -5.809607 5.5740895 -0.017101683 1.0240893 -9.22102 9.850928 -3.7102926 -8.573761 -4.3430715 2.871087 4.312286 -0.46475023 13.723576 -4.22096 -5.4942365 8.008568 -6.6646543 -8.073647 -1.9285309 -4.961566 -5.0767646 10.673459 4.5866623 2.0968704 -0.31636906 8.287357 7.8653374 10.86929 3.20471 6.054627 1.0159196 3.6422095 -7.421041 7.964911 -0.8204007 6.8682437 6.300714	26-oxohexacosanoate is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 26-oxohexacosanoic acid.
24779286	3.9043806 6.5189514 2.6655433 -7.233385 6.129965 -7.0718656 -2.6308088 5.60517 -4.0267687 3.960089 10.477485 -8.833979 1.2774738 2.0255682 -0.548622 -5.859617 -3.4750323 5.0397506 -15.436752 0.8883505 -6.5713854 -7.440324 -1.8181969 -12.33098 -7.0801907 7.8554773 -1.3933847 13.209797 -6.7468657 -8.853526 0.5182741 -5.9195433 -3.0225163 6.297385 10.045518 7.721037 -4.816458 19.383598 -1.7414786 5.254075 -4.9280777 -7.4317064 -3.5266407 -5.932754 -13.186641 0.90796834 1.7436894 0.80572253 0.41527164 4.7333727 11.591165 0.6461424 8.288571 3.1815698 9.143986 -9.893936 1.4584546 -2.2129672 -3.045497 -6.586358 -0.87823 -12.069609 4.407314 14.3493595 4.9586267 2.7401257 1.6978165 -4.4675956 6.3312182 -2.979409 -0.7052512 1.1211821 -7.3804207 8.063381 -1.4487386 3.1963713 -7.2218204 7.2075787 2.2398808 4.779597 -7.545723 -1.9669001 -0.83516425 5.959452 1.0863565 -1.2521558 7.59782 5.436968 16.865639 -5.113771 -1.0379393 5.768331 7.5939937 -2.645497 -3.4445813 1.0196394 7.0880656 -1.1344959 8.3855915 8.483864 8.377254 5.9450846 -4.295075 -1.1977541 -13.07475 3.7737138 2.5406942 -3.9419944 5.3713055 14.942395 -8.957074 3.0575376 -12.629408 -1.3668841 7.3784413 4.481308 -2.9132054 3.5361488 6.7236137 9.713046 14.888546 2.4707494 -10.816251 0.035481118 4.944687 -24.769316 14.730294 16.589579 2.028158 11.387131 13.080787 -8.422311 -7.863765 7.578115 9.707626 0.83549917 6.3722167 3.689385 18.659775 2.2716718 -8.390455 1.5145463 -0.57740414 4.881753 16.691385 -18.566605 -2.6420715 16.857449 -11.293601 1.3870447 5.861685 1.7453344 -12.009064 2.3057368 -6.2207556 6.6765556 6.363496 14.81135 19.500313 -2.1782813 -10.973336 4.787499 -9.608587 -9.661404 11.078141 -1.4862698 7.982377 12.2623205 -8.036871 10.036391 10.63812 14.689155 0.2761803 1.6199684 -3.1493754 -2.4834497 21.644869 6.801186 -11.562617 -15.538846 0.9898447 3.1932762 -7.31155 -3.7581756 7.562239 5.1925473 -4.640044 3.1984556 4.49735 8.079063 6.562502 17.81234 -1.9073061 -1.9512697 -0.4483016 -0.1274361 0.9936056 7.431053 3.4474294 2.4861557 -10.868028 -2.2190616 3.8617134 4.9844418 5.612569 -4.4669037 0.7635367 -0.33810008 1.7359035 3.8698742 -6.600541 -3.7789452 2.483478 -9.389149 -3.7595935 2.4281805 -6.0717463 2.7149758 13.576913 -2.264897 -3.856691 6.729643 -6.6919694 3.9978034 -19.615498 -1.4668268 -6.8154826 -0.104147434 -4.004723 6.9333677 3.4951432 6.295126 -6.4061575 -7.4408526 3.6031933 0.9550464 14.248597 -0.61091506 -7.5604057 0.48131394 0.8070548 -0.34414068 4.8624845 -5.6254196 6.1853356 2.6389236 2.3618019 -1.374018 -2.4332745 7.340519 3.9242244 2.482381 2.1441653 0.7413614 1.035853 -1.4087764 4.633494 -9.999828 -6.304657 -4.9717274 4.141541 -6.0590982 0.14904377 -7.4475307 11.76653 -0.5911435 0.35716417 -6.4557285 8.155417 -4.815596 -6.1823277 -2.736598 5.388032 1.70454 6.302644 13.793804 -3.9709933 -9.300091 7.7348156 -3.8432763 -2.0781043 -4.4906645 -6.6372848 -2.0748475 10.496536 2.7452064 4.639123 -3.1619575 5.763116 3.518228 11.100214 4.5538077 8.544956 -4.100354 8.155087 -11.445816 -0.8227125 4.17068 5.21393 7.9549885	1-pentadecyl-2-acetyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has a role as a mouse metabolite and a human metabolite.
71668372	3.4278533 7.477235 1.9327917 -4.9216356 -2.444569 -7.1448565 -5.150259 2.7266393 -6.1893425 6.2565856 8.806275 -5.432711 2.2758257 1.7570722 0.88694656 -4.424654 3.3375816 4.215788 -12.335016 2.9599211 -3.3974357 -4.616737 -2.6425512 -9.145843 -5.20796 6.478353 2.5169463 10.996256 -3.6038125 -6.561345 0.006134361 -6.49966 -2.207345 6.024369 12.698038 5.5167947 -1.2418494 9.165869 -1.7377331 5.206753 -0.9623072 -6.6664147 -0.28113878 -1.0362101 -8.058125 1.9899861 -0.77498627 2.1906853 -2.949657 5.6663013 8.005125 3.1072109 7.4393516 5.6920753 3.9720616 -4.6324883 -0.1410268 0.7524596 -0.07153696 -3.5086205 0.68117625 -8.890083 -0.9584814 10.816635 2.4151993 0.12973896 3.2039895 -0.035401277 4.685451 -8.626705 3.2474096 0.13164149 -5.2205124 1.5134674 -1.5777941 1.9931797 -4.5487394 7.471045 2.0321279 1.9738196 -5.2950864 -1.4144241 2.1422086 7.8292108 2.183646 -1.3216122 0.41795444 1.1257696 8.563518 -6.8521376 1.5921328 3.4668458 6.007051 -1.82321 -2.2387671 -0.099777654 0.49280176 0.754082 2.008683 2.045524 4.8538475 0.48173118 -6.0511446 -1.9322236 -4.86035 5.177039 -0.58414996 0.6966039 3.6863554 6.4991655 -5.032182 1.4678353 -9.340267 -3.8268728 1.5067573 0.39493495 -6.0161047 5.0699415 7.341434 8.692178 12.305442 1.3048108 -0.16406888 0.05047512 7.2592316 -17.470575 9.059537 11.899603 -5.0340543 8.13458 9.068278 -5.71452 -5.3154416 3.8155065 9.236451 -3.3980777 3.9343624 0.5987799 12.216615 4.1869626 -2.7490692 0.023535326 2.503018 6.279172 9.654782 -13.198845 -3.391948 9.787202 -7.6008134 -0.942261 -0.23226234 -0.59348625 -10.354034 1.9286661 -1.7722992 1.7235476 3.4689806 8.456492 13.209579 -3.508191 -11.985933 4.9754977 -2.358204 -5.800655 7.683743 -0.51024085 5.468254 8.766832 -4.5237956 5.211938 1.0374506 7.74515 0.098927505 1.830721 -1.9888362 1.5061979 11.719761 5.013401 -5.5054355 -5.8419757 -0.06367615 2.5072153 -6.0327377 1.1002955 6.247073 1.9500542 -2.7293715 -1.8472369 4.6356573 6.465779 2.7654114 10.332754 -0.1270647 -0.6036509 1.2815695 5.470632 5.363066 4.1470137 4.92218 1.7030406 -1.4453354 1.3925452 3.1384027 3.0181427 4.0480747 -4.6373825 0.75249106 -4.001693 1.9060715 -1.081465 -1.85288 0.73322225 4.2361665 -8.588016 2.5338764 -1.9781309 -0.81676424 -5.6858597 5.6678267 -3.8115838 -2.7176125 6.4144135 -4.7487907 5.4493313 -14.980532 2.1979446 -7.1717906 -0.43947345 -4.9497995 5.354479 3.000367 1.2655344 -0.8372564 -3.882635 3.4457502 -1.1452881 10.564556 -2.8684812 -7.7934613 -5.882648 -2.0681973 -2.0392916 0.67697376 -3.0033584 3.064971 3.5940933 -1.1030123 -0.9619931 -4.8054414 8.207386 8.971306 1.6064905 -2.028168 3.5347965 4.351339 -2.573149 8.777443 -4.4717193 -8.1605215 -4.466966 3.1381428 -5.0587897 -2.2207341 -3.314619 2.4800076 1.7229164 5.8023033 -3.3662102 8.532051 -2.7452645 -4.373243 -1.7138816 1.0084375 1.9408641 1.4921496 12.346493 0.3079915 -0.30956283 5.86693 -3.5045788 -5.7883277 4.4623528 -2.0818992 0.8738377 7.9254174 4.7292943 -1.4695851 -3.788674 8.077443 6.388373 6.0163846 1.050329 7.124379 -2.2536058 3.0207906 -4.600429 2.0286481 0.5401329 2.201936 2.8552458	(8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoate is an unsaturated fatty acid anion that is the conjugate base of (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an (8S,9S)-epoxy-(10R)-hydroxyicosa-(5Z,11Z,14Z)-trienoic acid.
6439168	0.46629506 3.8696363 -3.4301155 -7.389412 -2.8209062 -3.8568087 -5.8170886 4.84527 -4.404603 6.367232 8.235029 -6.766324 4.8792663 10.358013 6.1905375 -6.9897995 5.2329016 -0.15436895 -13.3622675 -2.9583426 -1.3017359 -5.469069 -3.167416 -8.485727 -1.7038379 -1.6221303 1.5352342 14.482313 -4.1599607 -6.342044 -2.649058 -1.4442015 4.127143 1.7573637 5.9996147 5.801178 1.2393868 4.007479 0.6803477 -0.90840435 3.2709994 -2.1383276 0.7761995 -8.409702 -5.305135 2.7678041 5.3740144 -2.0607634 -0.20155033 3.7994545 7.588166 -3.6879597 7.720618 8.75607 2.109235 -1.6384596 -5.5974846 -5.9193573 -4.372852 -4.5120144 3.926245 -4.3809805 -0.29305056 6.940663 -4.0968437 3.9925551 0.8009542 -0.9677578 2.3642974 1.595963 4.323076 1.6449937 -8.727957 -0.10564546 -3.3676646 -1.038196 -6.5647845 5.377203 7.2129455 1.0022285 -2.247563 -2.7142823 -1.9684932 2.6926177 -0.3755681 -0.019228458 1.4060247 -3.5057187 7.4448752 -1.2516022 -2.4765594 -1.410563 6.54593 -0.049966395 0.5748428 2.4415712 3.9733474 1.1925747 -1.9162668 -0.9993892 0.9641119 -5.125136 -8.362381 -3.5831265 -1.6156324 3.659883 0.75053895 -3.1649203 5.559151 1.0164511 -3.580394 0.45942858 -10.288601 -3.6011245 1.8890218 -4.6889353 -0.2479733 1.1245265 4.0243473 12.788492 8.138247 -0.16625911 3.3800445 2.258265 5.3553123 -14.373689 7.868875 7.3570437 -0.91659373 6.7382245 6.669843 -1.0537703 -11.1211815 3.7667394 10.686931 1.5483 -2.1672645 -1.18017 13.302356 9.941883 -7.3901706 0.01803001 -1.4216568 7.182681 8.81836 -17.871262 -2.5034971 1.926458 -11.98495 1.9339597 1.3905666 -3.465972 -19.196936 5.2687273 1.256821 -1.6648154 5.7475533 7.7495127 9.9675045 -8.719775 -9.108971 3.7089427 -3.0097723 -8.527759 5.434612 -2.4710295 6.0957713 9.364399 -5.59372 -0.27890778 2.4845479 6.6031313 2.958636 2.7107987 -2.2960796 -3.47007 9.933297 6.0898066 -6.5463266 -3.7522397 4.9923835 -0.4077329 -9.036599 -4.1248026 7.265009 0.07618059 -8.892495 3.2556627 -0.55583084 1.744752 5.7834682 8.479252 1.9405152 -2.924705 -2.5145147 -0.6014722 5.9896317 -1.1597962 0.7427477 2.2771919 1.1462224 -6.082353 4.3158774 5.0686865 -1.374076 -0.68269205 3.244544 -5.1358595 6.9065742 1.2125254 -6.013203 7.7118816 1.1878902 -5.06154 5.503698 -1.5411259 2.0350466 1.5970476 4.4321175 -2.8435578 1.3625256 0.604032 -7.883011 1.2502267 -11.796684 3.1252563 2.225976 -1.0598819 1.8485633 -1.4136277 3.0266547 6.027732 -0.82195634 -4.812944 1.5413975 -0.020270117 -0.087974355 -4.517122 -1.5514206 -6.3140717 -0.17636186 -1.2374064 -2.9928927 -2.6248927 -1.6383975 2.2485685 2.9784122 1.1244065 -4.404637 6.870329 1.9726071 3.7858565 3.647856 0.58577454 -0.94909465 -3.37245 4.988805 -6.085213 -1.2161905 -6.7558055 -0.8486236 -9.283183 -7.196933 2.9490345 -3.707785 5.917137 1.1564333 4.554527 3.30883 2.1640983 -0.78153324 -2.461419 5.0645084 9.599096 4.527296 1.2081646 3.1642826 6.3098044 3.437314 -1.0619476 -11.324587 2.3478029 -8.367223 2.4888098 7.0008802 -3.6844096 2.314627 -0.9351362 9.295043 5.2924757 7.2418666 4.8760843 7.31384 0.15694061 0.9403393 -6.5429306 1.8215266 4.334927 2.8897226 2.1947052	Aurachin B is an A-type aurachin that is quinoline N-oxide which is substituted by a methyl group at position 2, a hydroxy group at position 3, and a triprenyl group at position 4. It has a role as a bacterial metabolite. It is an A-type aurachin, a quinoline N-oxide, an olefinic compound and a heteroaryl hydroxy compound.
62452	1.3889779 0.5069424 0.780606 -2.788817 2.8483107 -1.1688133 -0.8233409 2.4808588 -3.6060812 2.0140052 4.2698994 -5.0615535 1.372346 1.1562544 -0.1943483 -3.2238894 -2.6885629 1.7969463 -6.373115 -0.40672928 -2.4769056 -3.0135267 -0.18813866 -5.4047575 -2.2207854 4.515448 -1.1568257 4.7171264 -2.5349905 -4.4762106 -0.02525998 -3.3730593 -0.39010817 2.2999628 3.392021 3.5528514 -2.761507 8.382706 -0.14928076 3.890683 -1.8759637 -5.193332 -1.0651453 -0.8304784 -5.5280213 1.1151874 0.55359817 -0.22203423 0.3330099 1.4194542 3.8938277 0.14633575 4.1157885 1.6241577 3.1705656 -4.1060596 0.99209154 -1.3953103 -0.0635037 -2.1306453 -0.5451082 -5.691888 1.186668 6.0489445 3.3648884 1.366879 -0.6800944 -1.2312939 1.2566954 -2.9477825 -0.96316904 -1.5179085 -2.4040954 3.0704808 -0.009495001 1.1042621 -1.4746461 2.631126 0.6501675 1.442188 -2.868093 -0.22622399 -0.030571654 3.9124832 0.50448203 -0.32258055 2.740769 0.94902736 6.293374 -2.08909 0.053725675 3.490221 3.5213432 -1.8828379 -0.14697333 0.72240853 2.033486 0.5386786 3.2238998 4.3286223 2.5013766 2.1949341 -1.1415285 0.5296467 -6.021918 3.1863363 1.4210497 -0.6994073 2.824032 5.73072 -3.6750495 2.852668 -5.0314784 -1.5990456 2.1690202 2.726935 -0.09478198 2.0249166 2.9009743 4.519575 6.610576 0.95637834 -3.819569 0.51223254 1.080011 -10.413621 4.3930755 6.583427 1.4281942 3.763321 5.7621083 -4.999128 -2.5021808 1.4539729 2.4586692 0.4611941 3.506036 0.9981967 7.1145983 -0.48023355 -4.0027795 2.535074 0.6836686 1.8069708 6.5538783 -6.9412527 -2.0769856 5.973889 -3.6763418 0.66320944 1.9782383 -0.62175953 -5.5809464 1.5504642 -3.5776184 2.6253915 1.4844215 4.923308 7.6177497 0.09994286 -3.366829 3.300299 -3.450379 -3.871421 5.0504937 -0.34044966 2.0345757 6.2653275 -1.3661616 4.7366633 3.946968 6.134125 -0.6103349 2.1406884 -0.45916945 0.12672813 8.483795 2.074661 -6.021309 -7.008333 0.86775845 1.6217263 -2.6536632 -2.5826137 4.202142 1.9962661 -3.8994563 1.5802765 1.6995946 4.6025376 3.2047362 7.766646 -2.1034274 -0.7381229 0.14538613 0.091245025 -0.3829118 3.8510373 3.124369 1.2349622 -2.8335993 -1.0302355 1.3973287 0.6274725 1.9734896 -3.0174568 0.4119626 -0.7707892 0.78568995 0.5057436 -3.2211254 -0.07676817 2.5473351 -4.1969843 -0.24018002 -0.23818871 -3.0130515 0.8891351 4.203181 -1.647907 -1.1995534 2.622045 -2.652334 1.2596256 -8.978777 -0.3072667 -2.831199 -1.3644338 -1.7363969 3.0687394 1.5441532 1.9321764 -2.1084573 -2.7433605 1.7106827 0.35107282 5.1168265 0.13348976 -2.5987422 0.71868074 -0.91669834 -1.8265301 2.050747 -0.87162507 1.4524102 1.9485987 1.7787986 -0.37630245 -2.1119406 3.2033663 1.4953051 1.3389021 0.82288677 1.5597397 0.57385814 -1.2923136 2.4674158 -2.9742296 -3.6417484 -3.7275822 1.906965 -2.3933685 -1.5018632 -3.1985445 4.165355 0.5217763 0.53852993 -4.4015236 4.5687013 -0.36454532 -3.216044 -2.2280998 1.9490883 2.4763026 0.699502 4.041428 -1.0260608 -1.0385046 3.6304765 -3.6339147 -2.1109135 -1.6602174 -2.429433 -0.12892082 4.413984 2.0267847 1.9573185 -0.22434862 2.1973608 2.8193085 5.359095 2.7709248 3.0229473 -1.2517403 3.15187 -4.740248 1.1072797 2.1955075 2.3591397 2.456432	Decylamine-N,N-dimethyl-N-oxide is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.
71297337	-11.316428 43.48381 25.38605 -1.3155717 5.5338154 -112.80073 11.872123 -2.1112018 69.78087 22.33107 -4.83397 -29.17918 -55.751034 42.26735 30.591915 -17.51891 29.682022 -46.48172 -136.69965 64.93676 -31.75037 -80.115654 -62.038265 -27.959398 -54.192684 14.132363 11.918024 33.506252 9.232241 -30.82283 12.098774 -8.356798 17.633667 48.663204 98.19126 -3.1793654 -28.177624 57.513325 12.2835245 -1.3664207 -65.15554 20.175117 -12.481558 7.253988 -15.723555 1.9308684 -5.9017863 39.391724 -5.353015 117.87521 39.035904 -17.632433 55.29375 5.9587736 85.11715 1.8991671 -22.809525 52.118546 -22.29899 -11.483079 22.120403 -42.268738 1.7751235 31.8265 -31.73437 -3.950268 21.503086 23.261292 -5.509431 -45.02224 3.1829278 26.448395 -50.466652 27.57306 3.0953848 -36.326374 -92.8971 66.4427 -8.6846695 13.055706 -47.25956 -39.88908 -27.99888 14.27969 29.167477 -9.3573475 52.66964 16.207918 42.488937 -21.642366 -4.9321795 -3.9625018 -2.9171975 14.228069 -7.7361712 -31.872643 47.223648 18.054949 1.1046003 -20.231781 52.857018 -3.3093755 -76.65955 -1.9127183 52.182167 26.268316 -1.7887812 9.410336 10.77296 24.289774 -38.492584 37.133278 26.69139 -13.287 83.09038 -52.800915 -27.132465 25.937996 59.551304 44.344353 55.603256 19.379593 -68.329285 -19.973228 33.96181 -112.45421 87.61161 43.14067 -70.02779 43.716476 -1.7397696 19.978666 -63.757484 89.19957 121.07726 28.387247 32.525166 -18.842937 80.32086 75.995094 -49.15319 1.1518322 23.331919 22.22471 125.138016 -38.926086 -44.691853 89.7931 -70.828995 14.973416 53.953022 24.040375 -51.815052 19.354757 -2.8779428 37.97558 102.53345 57.27045 108.94076 -23.14912 -100.80532 6.158877 -46.925568 -1.9518373 33.95411 -13.926323 160.26527 40.259983 -57.02804 -0.9790022 44.498672 61.274097 45.918125 -17.38022 -17.71776 6.3019834 69.30669 65.88565 -15.642778 -8.166149 -62.329895 14.596786 -55.016975 -0.39405555 7.2970257 -21.98813 21.390448 -48.83775 18.39776 -7.7561703 35.26961 30.094162 11.83058 39.836708 4.330993 43.66837 7.8210936 4.675679 10.907885 13.2581415 7.4091454 -7.4076743 31.450613 75.0515 32.723408 -6.592998 -17.841055 3.2407718 -4.151402 47.740795 11.913725 -15.167651 -46.36635 -24.431349 -31.215473 46.31474 -11.524936 2.3216937 27.95968 -37.827835 -14.930655 -10.057202 0.21930419 52.953144 -21.624565 -56.63225 -55.77793 14.92409 29.655563 24.992317 2.317898 14.5723 19.308418 10.270657 -14.545753 7.0675974 66.0542 -4.083643 -77.993034 -34.449562 -20.441006 -11.462967 -2.9352205 -11.460346 49.00017 15.356013 7.5744123 -41.8313 -13.0725155 -11.211202 17.361118 18.179827 -37.33366 30.686298 40.34873 49.81985 -1.9215329 -85.10873 -39.38077 21.517015 -42.77287 -36.05349 17.047443 -5.7297325 12.633107 -26.250298 41.023266 28.829199 53.113163 -10.049992 5.757433 5.6865897 4.9604907 2.8158786 88.14114 82.31235 -6.7534876 -39.69232 41.139324 35.581036 7.9743514 -20.421364 9.219069 -0.26483136 56.08728 -50.128906 -34.228313 -25.466665 68.45303 19.567387 22.870335 -30.490015 97.63819 -6.2519794 27.971071 -79.096886 -13.406703 -22.65062 46.19129 21.185574	Glc(a1-2)Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc is a high-mannose oligosaccharide that is Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc in which the initial (alpha-1->3)-D-glucosyl residue has been glycosylated at position 2 by an alpha-D-glucopyranosyl group. It is a high-mannose oligosaccharide and a polysaccharide derivative. It derives from a Glc(a1-3)Glc(a1-3)Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
71464599	-2.0454578 6.641349 -3.1791465 -4.4376473 -0.5279743 -9.077111 -6.0738654 4.708884 -2.38817 3.3379166 9.259424 -11.090492 1.5160805 9.030314 4.2064166 -4.488978 4.052136 0.056730334 -13.927606 5.7373734 -5.980024 -6.148796 -3.2643309 -7.2884264 -2.1276617 0.31851682 0.6459926 8.337482 -4.311553 -7.020457 -0.46201503 -2.0634766 4.6315346 7.9907403 3.9464085 8.289288 0.18212698 3.528481 4.396726 2.3558018 -0.40673274 1.3453797 -1.4074322 -3.5117218 -3.3779671 0.006602511 8.874294 -2.7882318 -0.7392811 6.668458 8.039341 -0.044243127 3.2222033 6.4673004 2.504329 -0.10837635 -2.678664 -2.9756114 -2.8747115 -1.6510972 -2.0301044 -3.648543 1.1905638 3.612869 -5.868321 3.3581946 2.7857506 4.6549077 -1.3333886 2.483168 4.5513043 0.93222576 -6.0972233 -0.95766294 -4.5676394 -0.745347 -9.210034 7.3748803 7.1440654 9.030223 -3.8230784 -5.983074 1.0291977 3.7026603 1.2321522 -1.6005111 -1.2341574 1.0783741 7.609025 -3.8732045 -3.5546663 -4.297314 -0.23361042 2.3049693 -0.31254387 -0.041349467 2.5820673 -2.0748713 -5.135483 0.6279741 -0.20425469 -4.6183662 -7.0740285 -3.0490103 2.25277 -0.7240126 -0.29133308 -1.5249425 1.7822771 2.9704294 -6.8312964 -2.9114323 -6.377165 -1.5486513 6.1941624 -4.097971 1.7821282 3.1570666 5.01292 9.460794 4.6915603 -0.93049634 -6.1033516 -4.523019 8.7546835 -7.3033543 12.272335 8.288097 -4.7082314 2.6325974 6.8067136 3.0012636 -10.146327 5.348622 10.93529 2.621378 -2.5611117 -3.9262776 8.632238 8.693675 -1.8493367 -3.318469 -0.64234746 8.95882 12.137423 -7.6791086 -2.764782 5.4729176 -8.795986 -1.0957742 8.017711 -2.293055 -14.246761 2.2252781 -2.9860125 -0.8602698 6.317595 2.053777 3.6200876 -8.708294 -5.4884334 1.3929653 -5.011042 -5.3140144 8.941009 -6.775005 12.082708 7.0625854 -3.4719944 -2.663151 -0.9241027 2.1186206 7.569929 -1.409794 1.4150482 -2.2226877 10.201848 3.2173686 -4.4522657 -1.4189726 5.638503 -4.220241 -6.7114477 -1.8265036 4.670552 0.9456759 -7.1711674 3.0557752 2.49031 0.45472336 10.263319 1.0945644 1.2900425 -2.1919336 -5.8204856 -0.4117155 1.5879719 -1.329733 0.6162154 -3.2161784 -1.871683 -8.732148 0.9701906 4.680372 -1.9484537 1.7104104 2.4127693 -2.2950463 8.19339 2.4699848 -2.1199136 8.201888 4.4405255 3.2695649 5.592713 4.639093 -2.142787 4.6759195 -0.5018852 -1.8358082 0.8618194 -6.9747143 -9.061223 -0.2246348 -9.408051 1.0000534 6.364234 -4.77515 0.20593145 -2.585185 2.121613 10.158012 -0.28489608 -4.71971 -1.4100696 1.6642987 1.0964293 0.010931306 0.20454277 -0.88046664 2.715277 -6.510825 -4.4736686 -1.6026522 0.9956593 -3.3463593 4.805811 0.40563434 -5.1007857 3.14275 5.2818933 5.846451 5.1347713 1.59281 -5.141783 -0.55962074 7.5806103 -6.2259 2.3245618 -7.7065277 1.5688373 -7.167518 -6.5476427 3.789691 -6.299107 1.6575912 2.2699971 2.83969 5.226671 3.8323636 2.307367 -1.0757238 3.4798565 11.249882 11.837187 -2.8543699 4.6446934 4.2313614 0.513959 -1.7459885 -9.203968 -4.8978586 -2.2553911 8.064262 6.320112 -2.8285055 3.462649 0.48727718 6.5956073 -0.3991955 5.8209543 -1.0323174 7.167147 -4.245581 1.7562214 -5.451726 1.0057235 0.9931753 2.5217664 1.7465508	Grixazone A is a cysteine derivative that is the S-(2-amino-8-formyl-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a N-acetyl-amino acid, a phenoxazine, an arenecarbaldehyde and a L-cysteine derivative. It is a conjugate acid of a grixazone A(1-).
97328	-0.3141046 1.8851784 -1.3085264 -1.2367711 0.52143043 -2.948771 -0.6427984 1.7426125 -1.0093662 0.11451355 0.6830966 -3.255474 -0.50875664 -0.48852044 -1.8774278 -0.4248071 -0.72603106 -0.7696471 -4.4689445 1.8780109 -1.8824015 -2.5772429 -1.5838175 -2.0806854 -0.5566487 1.0517638 -0.27182877 0.36757195 -0.8549753 -2.1989467 0.45750505 -0.829809 1.2423279 2.140963 1.3899035 1.0961751 -1.5268996 1.9988924 0.58363926 2.1629584 -1.0365502 0.09436083 -0.82549894 -0.24852657 -2.9002862 0.41746473 -0.862552 1.2254571 -1.0418011 2.0616949 0.6915605 0.565682 -0.54458135 0.79347634 0.54753053 0.28144372 1.1293113 -0.12016636 0.024108917 -1.9628413 -1.1680031 -1.4790744 3.0297756 2.6360836 -2.2964153 1.616838 1.5084984 1.6145036 -0.8212806 1.2766787 1.0357572 1.8906677 -2.130458 -0.36261812 -1.3962723 -0.42935628 -0.81856847 1.2012874 0.20756346 2.8466532 -2.7459335 -1.1498286 -0.41902173 1.9646871 1.4351705 -1.8782245 -0.379085 1.722498 2.214579 0.09875344 -1.0213971 -0.15723951 -1.1400183 1.5780164 -0.94954455 0.7280717 0.010126308 -0.8952834 -1.128864 0.9547696 1.6079326 0.7286493 -0.8228114 -0.97496593 -0.32142562 -1.0422266 0.00049880147 0.4563095 -0.37871116 0.15383215 -0.8777527 -1.1684479 -1.668073 0.12432002 1.0567575 -1.0807083 1.2220278 1.023723 1.0977213 1.8558509 0.014428079 0.51618755 -3.198175 -0.39615107 -0.14137477 -0.9873457 2.6857638 2.4774382 -0.78593016 -0.4525053 2.6621432 0.42731634 -0.81252545 1.6667163 2.3778641 -0.061405137 -1.2333122 0.4907692 4.030678 -0.10113251 -0.109849334 0.32373318 0.41891858 1.4685211 3.6573942 -3.002869 -2.1919696 3.1882403 -2.0200315 1.0056503 1.5084071 0.108435676 -1.5198092 0.8677597 -0.29677817 1.9608657 3.6411905 1.8454105 1.3857597 -0.6616941 -1.7517569 -0.22712019 -0.77816564 -1.9385351 0.2542525 -2.2174025 4.218685 1.3749013 -0.18787265 -0.04935003 -0.55195105 1.0968412 1.4011445 -0.6190811 0.050848693 -0.690768 4.418124 1.5789262 -2.8605855 -3.6649194 1.4190471 -1.3833611 -2.66946 -0.64443904 2.8647988 2.1891766 -0.34566414 -1.2326063 1.9566145 0.9392136 2.9051335 1.9818773 1.1913912 -1.8275503 -1.3638043 1.2071189 0.226635 1.150884 0.74834645 -1.4245348 -2.4665666 -0.9399767 0.73114866 0.6937665 0.49875104 -0.42530197 0.91821396 0.17670214 1.3710086 0.8854272 0.41155756 0.4915486 -0.27517498 -0.19218715 0.90116954 0.9578587 -1.6246083 -0.4226234 1.5743523 0.07658832 -0.7441164 0.5925201 -1.2756056 1.9183526 -3.9107013 -0.49467194 -2.646229 0.12395626 -1.9917511 1.655404 0.015695933 2.305038 -1.9838158 -0.5733319 0.36090901 1.1396625 1.8779573 0.035291273 -0.46795195 -0.83211154 0.3062791 0.4056986 0.13670342 0.6312345 0.6084816 -1.8848869 -0.70585847 -0.79970956 -0.9383144 0.23715523 2.053711 0.9643065 -1.0910974 1.2317528 -0.64425147 0.4248635 1.5686839 -3.2220068 0.8885805 0.48728207 0.05250551 -1.8197676 0.24218959 -0.3420544 1.6451273 -0.20250183 2.7602296 0.5101211 1.6720531 -0.87591076 -1.4970057 0.8267946 1.0254701 0.9422986 2.4273448 0.29683682 -0.51469356 -0.89793557 -0.60612476 -0.4731817 -1.7340305 -1.910018 0.5021251 0.013176307 2.4791765 -1.6954554 0.69577557 0.92747825 1.1243833 -0.6515164 3.4044633 -1.5298153 2.02083 -1.3354588 -0.5298811 -2.8177142 0.1475477 0.10202964 1.2264752 1.374695	3-amino-L-alanine is a 3-aminoalanine that has S configuration. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a 3-aminoalanine. It is a conjugate base of a 3-ammonio-L-alanine(1+) and a 3-ammonio-L-alanine. It is a conjugate acid of a 3-amino-L-alaninate. It is an enantiomer of a 3-amino-D-alanine. It is a tautomer of a 3-amino-L-alanine zwitterion.
72193684	6.864529 21.32605 4.7240467 -7.284338 6.947748 -25.169975 -4.0966163 15.350821 4.036462 13.91742 17.517859 -14.816666 0.7258167 8.774024 6.138544 -8.717868 8.475048 0.19598675 -34.906906 14.673615 -19.407568 -17.71859 -18.219383 -18.297262 -17.156094 7.492621 4.8745155 19.876 -8.413416 -15.2057 0.06355383 -0.3421898 3.205247 16.892765 21.685495 8.965186 3.9872868 20.025782 0.71076566 3.8218348 -11.65416 -0.5076422 -5.625163 -8.558626 -19.996635 0.5835078 6.850542 0.38600048 -2.250075 10.356666 21.177608 0.2766355 12.513779 11.903066 18.054459 -6.3197384 2.2261245 -0.47872472 -7.7680564 -14.024249 4.086023 -13.103858 11.476742 19.08954 -4.225104 -0.3110132 5.5791283 1.553093 6.502606 2.3104296 1.2920334 6.922486 -22.27786 9.753756 -1.1500243 3.4382317 -18.849403 11.078314 6.4553366 6.8827806 -9.464975 -8.968399 -0.48927492 11.330216 2.149252 -2.8679407 11.34754 5.9947953 18.286293 -12.125834 -3.7851546 -0.855397 8.885723 3.4756048 -6.2612543 -1.2821248 14.472772 -2.8764477 6.781013 4.2315516 11.135704 9.376926 -12.681369 -1.6884093 -1.9475108 -0.70048976 2.1713746 -0.14516312 7.764449 22.919317 -18.438625 -3.6042047 -14.099106 -4.3049545 13.751841 -3.050707 -4.5914583 4.0004563 14.529339 15.299135 19.531363 -1.0886267 -24.041912 -0.53663 12.575201 -24.903084 29.887403 16.944761 -4.824218 22.316908 14.55394 -0.794454 -19.151701 20.373268 28.192577 -0.42311415 8.747791 0.4075638 29.114841 17.674574 -1.9584572 -4.9038253 4.78556 16.97351 28.495684 -25.83847 -8.346779 27.94711 -25.260317 3.7677288 15.617434 0.0890705 -24.858408 5.0087953 -8.206299 5.86408 19.419653 22.137201 26.66167 -13.085538 -16.107586 2.103634 -22.579327 -10.7077265 10.686801 -10.75845 30.791044 14.069679 -16.452883 -1.2548773 7.2549257 14.078879 11.784497 -5.4548273 0.7165196 -5.9425344 26.57002 9.779036 -3.889123 -5.3343163 1.5764812 -2.611451 -7.7876368 -1.5993149 16.888012 2.4324927 -2.537582 -4.7806873 2.9197748 -0.6252654 15.485488 13.522166 3.774784 -5.1433406 -3.7136607 8.88357 4.3231387 -3.2595048 -1.241134 -1.2052088 -7.977247 -10.013248 12.744487 16.05522 2.5889685 1.9565289 2.6753228 -4.44413 12.126067 12.47947 3.0011158 5.1267376 2.2438078 1.4869065 2.155474 11.5238085 -6.1831017 7.2428837 13.499363 -2.1094425 -4.4149265 -6.490396 -9.591647 9.521964 -19.256586 -8.63513 -7.3205657 1.4292716 1.0168843 -0.8021119 0.07403718 12.952031 -7.3422284 -6.253714 -1.0244077 1.6631926 19.167192 -4.7126 -5.1463537 -5.987751 5.1480937 -0.23875858 -0.7258159 -5.51158 11.884532 -0.8682574 1.3594002 -9.149382 -4.730901 1.2002226 15.303153 7.7869825 4.9704576 1.3931743 -1.9785931 7.0138106 6.3150554 -21.551003 -6.6652436 -3.9542248 -2.776299 -10.131413 -5.998454 -3.4120579 6.904611 -3.2299523 10.36795 1.8905894 10.350132 -6.979689 -0.8468062 4.38978 12.86195 -1.9356339 20.714062 8.305585 -3.8945596 -12.566828 1.8308587 1.4128697 -0.011917874 -5.110059 -8.740041 1.0332087 13.365368 -8.344804 0.5364648 -7.2991652 10.222109 -3.3375251 14.989988 -3.9368134 15.600221 -6.00957 3.1761868 -17.773252 -1.6321698 8.582816 6.838248 7.835825	Trans-2-nonenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-nonenoic acid. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-nonenoyl-CoA(4-).
41209	1.3183106 0.4023631 -0.93461627 -8.6373005 -0.856565 -3.9163365 -1.0165672 3.7217731 -4.9393196 2.269286 2.2889142 -12.363796 0.8549695 2.236058 -2.0230992 -4.035945 -3.5303576 -1.438626 -5.6407647 0.53978443 -8.057939 -3.1209395 -2.7793407 -9.054263 -4.2612753 2.936999 1.1637442 10.610811 -5.1925216 -4.7900906 1.3752719 -3.6796522 -4.4658756 5.709472 8.235343 4.8647366 -4.2178464 4.928651 -4.5810432 4.7611513 0.9806296 -6.4022303 -1.632087 -3.4881475 -9.557961 -1.3862638 -0.87990475 3.1612675 1.5987822 7.3198805 3.7874818 0.6296636 2.3201795 4.1788507 2.5828629 -4.401817 3.1485586 -0.86354566 -0.033208504 -3.4415605 -3.2833807 -10.552872 5.0443215 12.181067 1.7899041 2.8845043 3.058241 0.5367628 0.9977098 -1.5470731 -1.5686066 1.9047964 -7.4400306 1.9092292 -2.9737377 -0.10396719 -2.5937514 6.733795 2.1775198 4.1498594 -5.7383776 3.34642 -0.63893825 6.0900373 2.4825623 -3.558289 4.7766924 0.55255556 12.969319 -2.8209484 -0.31333995 2.5852602 1.9482558 -2.2976925 0.23160261 4.4952183 -1.9124832 3.0492074 0.24914955 5.41806 2.1885285 3.5985272 -3.2094588 -1.298642 -4.60236 3.180046 -2.7226713 2.6583827 -0.8931384 7.1674147 -4.771972 -1.6671226 -8.452898 -0.62319255 -0.73525673 -1.1555408 0.25205877 4.603703 4.1241775 8.84772 7.27366 4.675701 -4.0101166 2.8694892 -0.28874052 -9.536696 7.4085345 10.212596 -1.1799742 0.6869808 12.324284 -4.9321666 -6.478239 3.3039782 2.2717414 -2.8483222 0.048422426 3.7417972 12.089423 -2.6631606 -6.770381 0.39321575 -1.648922 4.069035 5.032769 -12.960104 -2.6944559 4.278212 -5.370558 0.9911572 -2.0023727 -2.6948502 -9.133497 6.2594333 0.5140033 -3.1323705 2.330411 6.987491 7.980099 -0.19179899 -5.0845914 1.8951011 -3.10402 -8.343747 1.3451601 0.22887324 4.5010877 6.1599975 -3.7210813 1.9190276 0.64092964 9.597268 -3.5695531 2.5728657 -4.170027 -5.171 8.476984 7.031644 -11.623361 -14.791953 3.3836162 1.4590102 -2.2453802 2.369993 6.5351872 4.18503 -2.104102 3.7051656 3.8111534 9.469403 1.8053969 10.917079 -3.7292256 -4.053672 1.0183848 -1.4160392 0.53352743 4.2926574 3.2720125 2.14248 -2.2715042 1.0536758 3.4024603 5.50881 -0.11759396 -4.6882477 2.08792 -0.80845225 2.7980494 1.1947126 -1.4051268 -2.9628317 -1.2917578 -4.8669243 -2.5090928 0.5675291 -2.43908 0.41543293 5.0492167 -1.8455212 -3.1858559 1.2795963 -4.3480115 2.3511941 -13.977146 1.5230517 -4.5532293 2.2800436 -5.1441684 6.8136263 1.6440573 1.4950222 -4.2654724 -4.9827156 6.2989745 -0.90587455 6.9203506 -0.85407054 -1.2396053 -0.80026793 -4.3001623 2.3363616 4.482055 -2.1189218 3.4208436 3.231823 -1.0502367 -2.8465602 -4.6888037 1.5390819 3.7483697 -0.12376411 0.8728209 3.0340142 -0.7097715 -2.693483 3.2047112 -1.6874769 -3.013112 1.4055369 1.5112743 -1.4709616 -2.2780135 -0.29427284 6.1294866 4.241281 2.6136837 -1.5690376 5.195349 -1.5625093 -0.9451148 -6.736029 -0.65008354 0.5151707 5.2642317 2.9001925 1.3417417 1.9623137 4.159466 -3.6013017 -6.9989967 1.5233905 -2.192685 2.439166 7.410256 2.0896766 -2.767127 -0.8798875 4.560808 3.4296231 6.99347 4.52705 5.146516 -5.5486164 -2.5679016 -10.244196 1.1741625 0.99705255 0.3371876 3.8194475	2,6,10,15-tetramethylheptadecane is a long-chain alkane that is heptadecane substituted by methyl groups at positions 2, 6, 10 and 15. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a heptadecane.
8991	-1.6308452 2.7752745 -1.0274613 -0.64730626 -0.20569134 -3.5027266 -3.2923343 0.49390686 -2.058594 1.6195147 5.111597 -3.548262 1.4194056 6.2281923 3.028947 -0.9024446 3.0201051 0.77450645 -6.4872384 3.030662 -1.2420937 -1.6753349 0.7244925 -2.7568505 -1.0068455 -1.0877359 -0.046756208 5.365546 -1.0601231 -1.4648328 0.29156196 -1.119338 1.8206227 1.7665794 1.6799965 3.5021734 1.7313365 0.96262056 0.35946625 -0.00690574 -0.6480578 0.5730337 -0.21192706 -2.922742 0.28179884 -1.3970304 4.2830415 -3.1683476 0.5748479 1.34169 3.5183783 -0.4998682 1.9912901 1.425764 -0.96357393 0.75732875 -3.1037734 -2.262048 -2.5736117 -0.6313574 -1.5002109 -0.29250538 -1.1229917 1.9044378 -0.6209132 0.21237919 0.1977044 0.60214305 0.1509371 0.4472785 1.1498389 0.37326252 -0.5206902 0.9938754 -0.9815693 -0.91934574 -3.8820946 4.5466022 3.627462 4.3796735 -0.08173603 -2.8612647 0.14063287 -0.18494853 -0.5795268 -1.1377403 -1.5314122 -2.5481753 4.123596 -1.192052 -1.338574 -2.3501666 1.042102 0.31858844 1.0753795 1.0526191 0.6346949 0.032148823 -2.2509632 -0.8098384 0.00977096 -3.3381965 -3.33947 -1.9399923 0.91795176 1.2117476 -0.0766304 -3.0672634 2.063828 -0.6387996 -2.1826708 -1.8348938 -2.9189239 -1.5368525 2.6261778 -1.1564627 1.1208236 0.7642757 0.28151855 2.6029813 1.8665375 0.13095896 -1.5350499 -0.7578791 3.889842 -4.5420585 3.122001 1.9523631 -1.8136415 0.39898506 1.7801875 0.40577757 -4.179011 0.57322013 3.144587 2.1938217 -0.6393184 -2.7698042 1.4352086 3.4444704 -1.1953244 -0.35859773 -0.96286964 2.105025 4.494546 -3.4597323 -0.99750954 0.76123685 -2.7476482 0.46673137 4.380375 -2.013351 -7.214305 1.1931369 -0.7690052 1.3634893 2.0880902 -0.40758622 1.2565942 -3.5063446 -2.4510424 1.4499898 -0.77818024 -1.021451 4.325896 -1.4433664 4.77143 3.1556926 -1.4306155 -2.3287716 0.3476653 1.3799907 2.5580778 -1.1806797 1.287776 -0.67482376 2.0446954 0.24521412 -2.626635 -0.1209542 3.0498397 -1.066505 -3.4499257 -1.7550094 1.9562607 -1.7838066 -3.5727417 0.77878046 -0.4836377 0.05416516 2.033081 -0.5083092 1.1993532 -0.7079711 -2.21645 0.35644454 1.5536177 -1.9383795 0.24034533 -0.04098828 1.0339166 -3.5061765 1.5413723 1.5558373 1.0409038 0.79313415 -0.12411623 -0.46339083 3.6242142 1.5982765 -0.94526106 3.2060483 0.8402245 -0.7359488 1.7329196 -0.8351802 0.10874473 1.6364871 0.41380155 -1.8399657 1.4533682 -2.433417 -2.8868773 0.12772578 -2.308721 0.025370501 3.03244 -1.1449977 0.23808113 -1.7414231 1.3822997 4.053648 0.5440432 -0.8353128 -0.89062 -0.30687678 -2.12232 -0.7927768 -0.39230585 -1.0740533 -0.75731015 -2.3830318 -0.80106807 -0.7037293 0.90644914 -0.11277595 0.5015462 0.3301631 -1.2452031 2.1835268 -0.27701548 2.836988 2.8446434 -0.26089048 -1.6223509 -1.6567018 1.2737366 -2.8793783 0.5296483 -1.8761272 -0.8818033 -2.9975264 -2.713259 0.44867682 -3.1981692 0.08364874 0.0027365685 1.3503296 0.71532834 2.5629814 1.3906344 -1.6657255 0.7988685 3.9406722 3.5726914 -1.5904837 2.7448778 3.297114 1.4593256 -0.63343143 -5.691114 -2.6616142 -4.492294 3.5891685 2.947454 -1.9173746 2.8797865 -0.43341595 2.6676419 0.37407267 0.44019398 0.9162961 3.4728477 -0.92837715 1.0014724 -0.8620268 -0.12949798 -0.11142916 1.3325543 2.0411668	Ortho-vanillin is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of benzaldehydes and a member of guaiacols. It derives from a salicylaldehyde.
71297234	-3.1926444 5.1033235 2.3879352 -0.32229418 0.44137082 -16.289112 2.1485207 -1.3002241 9.88425 3.5364385 -0.7416792 -3.9005105 -7.6723323 5.208752 3.793388 -0.62253624 4.6820884 -7.515938 -19.711952 8.530727 -4.8226166 -14.394115 -8.811589 -3.873568 -7.305877 2.2940207 2.1099508 4.793185 1.8582696 -6.1695156 1.9753579 -1.3440875 2.6278052 7.491467 13.812039 1.0037098 -3.8493583 7.952655 2.056127 0.6027794 -8.852489 3.8416605 -1.1621995 0.74875045 -2.9052591 -0.5789689 -0.4046839 4.722516 -0.6031658 17.264345 6.003644 -2.2463727 8.301609 0.43801275 13.376542 0.7836723 -3.1946099 8.525986 -2.31216 -1.0647982 4.2795844 -5.7657547 1.6401927 4.384514 -5.667696 0.7572584 4.111991 3.8753245 -0.8524302 -6.5960035 1.2241539 3.6101153 -10.058594 3.4945033 0.24953681 -5.153323 -14.229129 8.64447 -0.3200747 2.304321 -9.279977 -6.311219 -4.507085 2.8981633 4.4385123 -2.563428 7.1317396 1.2189453 6.39663 -2.7546062 -2.0383582 -0.1955804 0.13113925 3.8572016 -1.8346432 -2.4101942 7.8050246 2.3086374 0.6562402 -3.4891863 7.862772 -1.3894817 -11.069736 -0.51482713 8.298147 2.9854314 -1.5746573 0.86781114 1.108892 4.4100375 -6.88207 4.408126 2.386368 -1.5344234 11.547895 -8.154286 -2.3857598 5.0004187 8.358341 5.9292574 6.923454 2.1030245 -8.25031 -3.6865072 5.1584845 -15.552869 13.852183 6.8090296 -10.824941 7.3819 -0.10492122 4.402459 -11.072291 13.280534 17.443874 3.0383668 3.8536692 -2.738457 13.516345 11.5027 -5.346358 -0.26178247 2.2171597 3.2614627 17.206024 -5.957111 -6.58558 12.968527 -10.529783 1.0049567 6.8323874 2.9074333 -8.416531 4.1505985 0.0746471 3.6114216 14.686716 6.961376 15.8612385 -4.8285365 -15.101836 1.6248583 -6.8972597 -0.9455558 4.474174 -2.1451294 22.03551 7.2140193 -9.119222 -0.14732936 7.252784 9.918628 6.2475944 -0.6069333 -2.3243551 0.53188497 10.726174 10.781812 -2.8348784 -1.2234662 -8.533623 1.1548771 -8.766722 0.25285026 0.81010777 -3.1765523 1.4997795 -6.0296226 2.1489472 -0.9345664 6.2989044 4.42677 2.8220115 4.6122484 1.6341002 5.284578 1.6386309 1.3620515 2.0881407 1.4005244 -0.18623644 -1.4629916 4.269933 10.664498 3.3620439 -0.53564686 -1.2540517 0.41984755 -0.018323516 5.581036 2.21415 -1.950079 -5.715164 -2.5744672 -4.1556187 7.33975 -1.7208223 0.41287783 3.6530128 -4.6738305 -1.1846186 -0.2723002 -1.2903287 7.597522 -3.3180494 -7.525396 -7.8761396 2.2855368 3.3173823 3.3394766 0.2392049 1.6705962 1.5799954 1.3018982 -2.3861425 1.029743 8.088317 -0.5186734 -10.791531 -5.43114 -3.0379949 -1.1700249 -1.794781 -1.6950232 7.0767303 1.7544268 1.7637181 -5.743301 -2.0539188 -2.757494 3.2275774 3.1493528 -4.943492 6.036552 4.9285507 7.381191 0.6021123 -11.320677 -4.9795766 3.5512433 -6.0474653 -3.8750148 0.9805696 -0.79319644 1.2164707 -2.211861 5.912799 4.036528 8.021202 -1.2755375 0.45195985 -0.16763759 1.4125359 0.97418046 11.266936 10.97483 -1.5864698 -5.044471 5.952804 5.623889 -0.7239193 -2.1707506 2.5832822 0.7130352 7.325422 -7.0593657 -4.6851935 -3.6266222 9.692238 3.1591935 4.1152625 -5.9551754 14.503825 -2.0094938 2.4852278 -12.679553 -2.084238 -3.1550229 6.1974497 3.4602723	Alpha-L-Fucp-(1->6)-D-GlcpNAc is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
119058168	4.548602 7.4553022 4.590186 -8.495498 2.4163692 -8.496756 -1.1249295 8.427662 -5.5065117 8.387228 10.706416 -6.926554 2.6104612 -4.159873 -0.47161525 -8.925499 2.1998072 2.4442384 -14.268742 3.4883778 -12.263795 -11.135852 -4.7597566 -16.845911 -7.286215 9.061707 7.066674 11.172461 -9.27738 -8.750391 -2.4593384 -6.1547103 0.2818681 13.027972 7.5058208 9.7533245 -0.25435162 15.521066 -3.1096818 12.103757 -6.5577 -6.66141 -0.49676508 -4.419663 -13.315991 0.88684505 3.290388 0.67947274 -4.0918455 6.262491 12.938302 3.822213 8.5303 7.5344086 10.142859 -4.2829576 5.570133 -0.3593685 -0.8937417 -6.4115663 2.7107847 -11.197896 5.666336 12.964652 3.7350285 -0.6802907 4.1318307 -0.44392803 3.2682261 0.14739439 -0.3373351 4.4699984 -10.414576 6.273237 -1.618407 0.24488398 -6.8271747 1.5715982 3.1756232 2.0102382 -8.342286 -6.344965 -2.0755067 6.5585647 4.5174403 -2.9880776 4.1374884 5.874971 12.542204 -3.735159 -0.6345327 5.322611 5.426789 4.4338346 -1.7164955 0.75433254 7.5933886 0.019657895 5.4763045 7.63949 6.834139 7.6271405 -3.3078496 -1.6762129 -8.777248 1.3291929 -2.290584 0.68994975 5.526758 15.083443 -11.309084 -1.4415629 -11.005044 -0.50694764 2.946467 0.58504075 -1.7515798 1.6089852 4.179919 10.299493 11.902577 0.2133338 -10.123558 -1.7790421 4.2592244 -15.649548 12.150795 11.333603 1.1843988 12.60298 13.612881 -5.5549445 -8.099103 8.646751 9.234259 -1.6421945 3.3381553 2.7406893 18.638866 3.9536035 -5.143414 -2.2146034 1.6186304 10.769664 15.550338 -19.93134 -4.5044165 13.668793 -11.267917 2.7180386 5.353241 -0.08787119 -8.993319 4.1270747 -5.7500257 2.6219873 7.9831 12.9427395 16.470398 -5.408569 -12.343314 3.130615 -8.702748 -10.243752 8.305217 -2.4720352 9.0159025 10.4256935 -12.782391 3.753582 3.660977 12.825246 0.8637069 -0.12401561 -0.7570085 -4.230123 19.901138 10.543844 -10.775684 -13.153391 5.513205 -1.3006909 -6.8991365 2.846079 7.458424 4.345045 -3.7563267 0.3067392 5.4655023 8.029774 4.7972775 14.172865 0.041280016 -2.5281427 -3.0397303 2.973111 4.1048756 5.077127 2.353332 0.020679053 -10.250577 -5.802494 5.88897 8.640657 -2.2793415 -3.5679147 2.4528987 2.3670092 5.37885 4.809222 -1.0790081 0.76557326 4.1542735 -7.258482 2.761309 2.7537808 -10.195005 0.93755746 11.105804 0.8181958 -1.7388313 7.126431 -6.7524505 6.4696183 -17.521633 -1.3049978 -3.4206827 4.438962 -5.5330725 4.6185303 -0.34600237 6.3144054 -8.468367 -7.0289907 2.5284 1.5600569 12.816981 -1.8725476 -0.7863933 0.0019909143 4.8650575 3.0567312 3.3768573 -5.1304016 6.6849527 0.7635714 3.769242 -3.0662618 -4.6715126 5.4312015 11.385174 2.3701203 0.4981694 0.8238083 -3.2247705 -1.1122371 9.068659 -8.623447 -3.611988 -4.328098 3.2568593 -7.6186705 -3.8042178 -6.522231 6.418935 -0.35543528 5.189459 -2.3332 11.983734 -7.0950255 -3.0941722 -1.0003005 8.47702 4.62251 7.131431 5.8786077 -5.5644484 -6.5618033 3.5110826 -2.654428 -4.893816 -1.0689107 -6.4995527 -0.54846007 12.120114 2.1162362 0.7878574 -0.7224665 8.261389 2.5612345 15.01744 2.1947026 9.327227 -1.0410495 2.6322973 -12.927519 4.058202 5.515469 7.4811506 6.437315	S-dodecanoyl-4'-phosphopantetheine(2-) is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-dodecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-dodecanoyl-4'-phosphopantetheine.
139291705	-0.08830804 4.766523 -0.88063854 -3.4210796 -8.817771 -4.7293153 -0.8023467 -2.181145 3.2405179 6.1434193 8.075244 -5.65705 -2.6011322 7.3391075 2.4100652 -0.6812138 10.169332 -3.5247262 -13.735299 4.625985 -2.208669 -12.592014 -6.34638 0.9983585 -5.764367 0.30851334 0.048885275 8.846797 -0.13432316 -8.597259 0.5247831 -3.7470496 -2.5730116 6.440235 10.495782 1.3019071 -3.5553317 7.6006155 -3.0340536 -0.99341154 -5.248241 4.181043 7.2804646 -6.8865714 -2.3563473 -1.152561 -0.13119042 0.61376697 -2.0924666 6.0115213 6.048468 -5.013216 3.9226494 0.11466247 2.8234162 8.404827 -4.7111835 5.660791 -2.8139753 -1.474383 5.083597 -3.897137 -2.5455215 13.994185 -4.7919497 -1.6080613 6.191476 5.7804837 -0.4982764 -2.4514718 -5.6055865 2.3762553 -8.808583 0.016004365 3.3131654 -1.3200207 -2.8419528 9.022588 2.965749 6.691423 -3.6858923 -0.6713607 -0.8647307 8.866558 1.8299221 -5.1478043 3.1400356 -3.691021 10.512714 -4.213526 2.820391 -0.64686763 -2.052125 -0.6383914 -2.0074923 6.449814 1.8622191 3.9638703 -4.7667465 -2.2988408 4.870213 -8.019691 -7.6415396 -0.023335576 6.5541143 3.192498 -2.0968616 -4.187637 -4.6205063 7.1709757 -6.2385044 3.2121081 0.7186928 -4.3551407 8.256185 -3.0713172 -0.4220386 0.28616473 3.3687935 7.6087594 0.34216195 3.1705813 -5.157982 0.8143507 6.098399 -10.443776 7.0743723 5.033166 -3.3327 6.732898 3.322532 -0.82835823 -10.429735 4.230846 11.923581 2.8949227 3.6542635 1.0554589 12.071464 7.0590544 -4.514861 0.5283474 -2.5281072 1.9544092 5.105143 -8.527179 -9.257106 6.1446514 -4.0474377 -1.1713592 -1.5733981 -0.5281478 -11.272068 3.3596835 0.92861766 0.62003195 6.2685523 5.209897 5.074498 -6.10952 -4.4028163 1.7484531 -3.9500363 -1.4484057 -4.1344748 -1.9598097 14.932789 5.4670863 -10.608719 -1.7622464 1.8086815 7.8741984 2.2383215 0.093303844 -4.7394967 -1.3844637 4.6941237 6.8502526 -1.7782643 0.05160278 -5.5950947 0.4181295 -9.869743 -0.4248138 2.3439848 -1.1782429 -8.272291 5.2566366 2.0987647 0.6354647 6.3897424 6.9352775 1.4428674 -3.5489264 7.1726766 1.1152785 9.632415 -0.51988256 2.9743788 3.102094 3.173314 0.5223871 4.2994704 8.683901 4.2461743 1.1920121 3.574244 -2.0057309 4.3362303 5.287815 1.4852206 0.9698764 -1.6997696 -7.029967 4.565809 0.8269155 0.30536434 2.1196492 1.6522027 3.8402612 1.8251356 -5.0552387 -1.3122673 2.7571938 -6.742464 -4.0408015 -1.7892386 1.1596627 1.258448 4.287488 3.253958 3.4183235 1.9318678 -2.557586 -0.36114272 0.23652807 0.8690387 -0.11334951 -5.568993 -8.435056 -2.2735016 -1.0946926 -3.7721372 2.0802014 -2.6770294 -3.2100787 -2.069093 2.1149607 -4.037461 -5.0084763 3.5456805 0.30021802 -1.8078382 3.8805003 1.4828358 2.787187 2.9864185 -1.7183733 1.3353168 1.6253533 -6.4534707 -1.6414373 -4.9549623 0.12865299 -2.0487297 -2.6416755 3.990693 -1.0798213 5.0552397 -4.460827 1.8268361 -3.5220094 -3.4432602 6.2732882 5.665492 0.386469 -0.5356874 4.236308 -0.49280733 -5.012533 -9.648081 -2.149417 -1.8078847 4.9269648 3.2403064 -4.4387374 -8.23588 1.9178758 9.380833 5.372687 4.579633 -4.358624 12.546963 -0.3406814 -2.7215168 -9.99198 2.88719 -1.0057293 2.6783419 5.885587	Stemphyloxin II is a carbotricyclic compound that is betaenone A in which the butan-2-yl side-chain has been hydroxylated at position 1. A phytotoxin isolated from the endophytic fungus Stemphylium botryosum, it shows high affinity for ferric (but not ferrous) ions. It has a role as a phytotoxin, an iron chelator and a fungal metabolite. It is a carbotricyclic compound, a 3-oxo aldehyde, a primary alcohol, a tertiary alcohol and a bridged compound. It derives from a betaenone A.
89235	-2.4739552 3.2107863 -0.22976626 -3.9677112 2.478134 -5.8426313 -3.2901022 4.1343513 -1.8619028 0.45374742 1.4445332 -4.3295984 1.6179929 0.36514583 -0.24864066 -1.4149327 -0.72616255 1.6284201 -7.37559 3.0022428 -5.2182093 -3.2762725 -2.8736513 -5.19542 -1.3373165 2.6550126 0.41785982 2.7650843 -3.5408337 -4.64514 0.0732076 -2.7573588 2.3925319 3.166041 1.1198075 2.4213452 0.011815369 4.0289254 1.3620256 4.6718197 -2.00353 -2.0567 -1.1153369 -0.36050677 -6.571226 -0.4486855 0.653472 2.0553668 -1.6477795 3.7079945 2.4914255 1.4029254 2.4486575 3.1614623 2.445441 -1.8638414 1.9196028 -0.68935513 -1.8201854 -2.8507266 -2.1162298 -2.313816 4.7510843 3.3232563 -3.0414746 2.1035867 1.2488972 1.1368345 0.87033 0.7384072 0.12248361 4.320176 -4.236596 -0.6512957 -3.0534866 0.52357113 -3.8661625 0.06263155 1.6967964 5.204798 -2.878608 -1.6501765 0.017325386 4.351337 1.5414892 -0.9351646 2.7558148 2.752246 4.593722 -0.4675898 -1.9934412 0.9113601 -1.1506839 1.9191382 -1.3257339 0.33072248 -0.047088355 0.34423012 -3.3992233 0.65859616 0.35901114 2.1057415 -3.3596387 -3.2819033 0.5746914 -2.342332 0.8582287 -1.2974188 0.057701454 4.1898317 -2.6851537 -3.5288768 -3.4602015 -0.018257333 1.949768 -2.4464645 3.047599 3.1926408 3.2320552 4.4728374 2.70807 -0.167537 -5.6001506 -0.26857683 3.5864487 -4.9037457 6.9153647 6.4447675 1.8798352 2.620086 7.090275 0.1785265 -4.3350816 4.1924887 6.401676 0.51239103 -0.90652686 -2.732743 9.76316 3.1086721 -0.58482575 -0.45269275 2.463982 5.882099 7.115052 -8.718332 -1.4854411 4.3381867 -7.446178 1.6204805 3.6733227 0.95326585 -6.4476104 0.088150114 -1.7685621 0.3563305 7.1839914 2.6572628 5.8172865 -3.5161054 -5.1256943 1.8575915 -4.3843107 -4.7308855 2.482299 -6.712201 7.099786 2.6532626 -2.4492404 0.44105595 -1.7256821 1.4357023 3.1892445 -1.0447888 0.62598187 -3.1486664 7.16463 4.271252 -5.711841 -7.0879784 4.6405015 -2.158839 -3.3412266 0.4673971 7.5869837 1.1214358 -3.1278136 1.6982822 1.133596 2.9485683 9.997471 5.4728246 0.42453387 -3.2934766 -3.544873 0.5073197 0.31891578 1.6467696 1.0166922 -3.106441 -1.6869141 -5.1416245 3.0363226 2.4796455 -1.7180189 0.28374186 2.3278248 2.284229 3.9564114 4.3625083 0.9774233 2.8396487 2.2291427 0.20014533 3.711926 2.152351 -5.3342576 0.4070965 1.7861816 -0.323483 0.630434 -1.030245 -4.443853 1.6166935 -7.9103804 -0.53590155 -0.9780821 -0.4225492 -2.4604976 0.37160796 -2.043755 2.7504401 -3.9354863 -2.6923606 1.6457758 2.8667295 3.6301847 0.9789946 0.38995206 1.8064058 1.8891273 -1.349823 -1.9757336 -0.19569255 3.1542165 -3.219481 1.769141 -0.10908413 -2.5409448 2.2988784 5.385579 2.462796 -0.48260137 2.0733404 -3.3347776 0.25950864 5.570803 -6.410937 0.25189105 -2.050609 0.34580046 -3.976972 -1.5610207 0.45853466 0.08282711 -0.66787046 1.9820098 0.72542995 4.2659955 -1.5205238 -2.1245356 1.6320311 2.81604 4.8348384 6.1860924 -1.4978327 0.44872582 -0.44139802 -2.630809 -1.5886269 -2.359439 -2.3209317 -1.3885684 1.667607 6.131484 -3.021407 1.229499 0.13425301 2.5886605 -1.9463426 7.9607024 -0.5437381 3.4859085 -2.4105337 -0.6213175 -3.583253 1.1164385 0.06836572 3.1924088 2.1570127	Homocarnosine is a histidine derivative that is histidine in which one of the hydrogens attached to the alpha-amino group has been replaced by a 4-aminobutanoyl group. It has a role as a metabolite. It is a histidine derivative, a N-acyl-amino acid and a member of imidazoles. It derives from a gamma-aminobutyric acid.
5237251	-0.48415318 0.81045485 -0.03752199 -1.5463126 -1.2314215 -2.6009853 0.18494451 0.61551046 -0.8607268 0.25714964 1.8386654 -2.4374588 -0.055306073 -0.56736076 -0.7190917 -0.4092665 -1.3214606 -0.19654292 -1.9979867 0.9685246 -2.6298723 -1.7669266 -1.1759888 -1.8040689 -0.71427625 0.49491957 0.5339458 0.8305106 -0.4265768 -1.4704186 0.29162717 -1.7443076 -0.1545633 2.0340867 1.6031765 1.5152575 -0.36541516 0.79822606 0.4878923 1.9341681 -0.97420555 -0.9844918 -0.9064443 -0.57035553 -1.7232924 0.49760002 0.72228175 0.64362144 -0.6099857 1.8894649 2.2942116 0.26440522 0.41728437 0.9907397 0.97831684 0.0440284 0.9371147 0.20682564 -0.3514509 -0.5819166 0.011961892 -1.4640802 1.1861347 2.1737273 -1.9053072 1.0597076 1.3870622 0.6277487 0.3939227 0.09486847 0.29673666 1.7226185 -1.5841981 -0.78723353 -1.0275859 -0.54387087 -1.7222599 0.30722377 -0.029739976 2.3534777 -1.1035795 -0.74319625 -0.37435138 1.8269136 0.8804554 -2.072219 -0.14522842 1.1958387 0.99544954 0.9526919 -0.49648672 -0.18021713 -0.3375713 1.0516119 -1.1117946 1.45577 -0.0039398223 0.22518645 -1.3631092 -0.4769139 0.5427606 -0.15072772 -0.98686177 -0.9033432 -0.24834955 -0.88275945 -1.2049049 -0.057553068 -0.8084167 0.44875365 -0.5389594 -1.9245656 -1.267226 0.3568659 0.44666752 -0.47651172 0.5383621 1.1072868 0.9853756 0.99323434 0.726008 0.2920376 -1.3435833 -0.471291 -0.0026078299 -1.2358575 2.6276133 2.3385124 -0.49780855 -0.63569605 1.9197483 0.4517236 -1.9661736 0.696549 0.84180313 0.19467095 -0.154246 0.07523487 3.5536847 -0.29689357 -0.7779084 -0.3154455 0.32786545 1.7022228 2.4153717 -2.5493813 -0.43669963 1.2658005 -0.66186535 0.48472455 -0.19653745 -0.026572376 -2.7734108 0.37229842 1.1923587 -0.0064132065 1.8210781 1.0742891 1.1298231 -0.28488714 -1.5453098 0.56856805 -0.14219625 -1.5973986 -0.36928117 -1.8661072 2.4551558 0.97476566 -1.6768963 0.58949846 -0.34519136 1.7348351 0.55642027 -0.14435865 -0.11776326 -0.85201234 2.9167798 1.8260001 -1.6712798 -2.8246984 1.6342254 -0.3075595 -1.6007174 0.70816463 1.2279565 0.35254326 -1.3908967 0.38350698 1.1014228 1.545297 2.0017457 2.5886533 0.63643444 -1.5538192 -1.0224183 0.13286164 0.54959387 0.799741 0.9913598 0.18916166 -1.7128034 0.834587 0.341976 1.2633677 -0.84097046 -0.10865666 1.3895757 0.07419584 1.0125512 1.1344492 0.4324553 -0.45854607 -0.5809964 0.04976906 0.85648155 0.39961767 -1.5505637 -0.2480025 1.5680761 0.047308967 -0.1955671 1.1842066 -0.9739262 0.8829929 -2.4440858 -0.011247665 -1.3489003 0.8570741 -1.88899 1.9121903 0.17668849 1.8708221 -1.6784049 -0.51536316 1.5466094 -0.36060697 0.78846824 -0.07358622 -0.31603032 0.19946918 0.10288799 1.0291659 -0.057384007 0.0524593 0.26300126 -1.5185488 -1.2719247 0.27944568 -2.1559029 0.33697337 1.920993 0.7346494 -0.3614746 1.1190594 -0.2833162 -0.04237957 0.9758827 -1.7648281 1.1396828 0.7509959 0.21596918 -0.76723325 -0.04934722 -0.33150744 0.22822088 0.8079252 1.8947859 -0.046368614 2.039308 -0.64781517 -0.44450736 -0.14626378 0.42231306 1.2854522 2.1574683 -0.50187653 0.2817269 -0.016030535 -1.2506 -1.1876824 -1.4332902 0.20230058 -0.6223466 0.4979031 2.1782718 -0.37127638 -0.6529331 0.48430967 1.3176298 0.14688897 3.037824 -0.6126126 1.4235061 -2.2786596 -1.1772107 -2.2920525 -0.9610477 -0.34794152 1.7340565 0.7107098	Alaninium is an alpha-amino-acid cation that is the conjugate acid of alanine. It has a role as a metabolite. It is a conjugate acid of an alanine.
136234287	3.55949 12.861693 2.082728 0.08663614 0.64905137 -15.605339 -0.3306869 9.638605 9.362869 5.3872375 10.214977 -10.419159 -4.2915416 11.095412 3.7452796 -6.515931 1.3429527 -1.4907418 -22.216488 8.755438 -13.334785 -11.200073 -13.468267 -4.4318542 -11.763253 2.11521 -3.8260431 6.744974 -0.9572444 -10.076811 -1.5023994 -1.2923589 4.7358866 7.398924 15.594182 2.4242024 1.836204 6.6869416 2.2605717 -1.3626395 -8.350253 1.1451346 -3.5820005 -5.03084 -7.4353704 4.255489 6.50431 0.058897525 -2.361515 1.0460618 16.067749 -4.9187927 7.607786 6.893644 11.326017 -3.6664474 -1.5061076 -4.483081 -9.796193 -4.8747263 3.3464687 -3.227274 3.7169464 3.4065723 -4.5096264 2.0085626 3.7322326 4.038688 2.1928751 -2.3480115 2.3087556 3.223144 -13.8006315 0.7431396 -2.757783 0.045148574 -12.086582 7.853383 4.156161 4.245507 -3.4630384 -10.195832 -1.3025167 3.1117857 -2.4869075 -1.2238266 9.570972 6.8789673 7.2688227 -4.965788 -2.9669843 -4.010147 1.8796378 -1.8645625 -6.838372 2.6001701 11.331614 -2.1938975 2.5209084 -0.4745942 5.9986053 1.8630488 -11.433601 -0.38222283 1.823328 -3.9994745 4.3042965 -0.10872275 4.4173822 10.772822 -11.071009 -1.2098486 -1.5896596 -2.511421 14.8799095 0.98249775 -0.8510921 -4.469625 11.139223 6.878042 13.783501 -3.5204155 -21.41516 -1.0656977 6.63475 -12.483665 18.792818 9.58044 -1.5945759 10.488939 4.8156047 1.582001 -12.635912 9.082948 19.372839 2.449062 11.477253 -2.3004646 13.91964 10.518603 1.8377571 -3.303005 2.6212518 9.382919 18.498835 -5.4664707 -3.951445 18.792725 -10.067944 -0.05595583 11.531412 2.8415377 -20.75917 -3.101266 -1.5464675 4.3580194 15.288608 9.571138 8.538857 -5.6219354 -4.576395 1.7684214 -15.952629 -3.3777509 5.3305736 -12.970243 21.460005 6.7662864 -9.714917 -0.71854866 5.235263 3.1284187 8.836129 -6.880596 2.3893518 -3.0738163 11.317664 3.5669825 9.578157 2.0269809 -4.2764945 0.8775987 -4.0536118 -5.068772 4.3840737 -4.1187196 -0.9054282 -1.6549228 3.2091494 -4.9397626 11.056401 8.212031 1.5563576 0.067656025 -7.5797143 4.227034 2.7262566 -5.5616856 -4.8626943 -1.7339399 -3.8766632 -7.5552154 8.97407 13.460796 5.367562 4.6329293 1.1893511 -4.4927883 9.43369 9.623547 0.7631502 3.9114227 -1.8976859 7.1380553 0.41334802 5.168252 1.7709297 7.5178785 5.823791 -0.057047583 -1.5171719 -16.159073 -5.1825237 3.5830061 -7.9034195 -11.254438 -2.0170004 -7.592914 3.6066554 -4.2489676 -1.7603549 8.865791 0.06448227 2.503717 -1.547786 -2.0141404 10.3554325 -2.6409607 -0.33640224 -2.9448097 4.687041 -9.211604 -6.6866035 -3.6003082 8.010035 -0.27634627 3.5144098 -1.6776417 -1.1639527 -1.9989691 6.674388 4.265614 5.9627748 3.354713 1.4838067 8.380055 -1.9332395 -13.993895 -2.7717519 -1.8403468 -1.958233 -2.087696 -0.3385215 2.88907 1.7508131 -3.6436918 1.5424396 1.7391297 4.624213 -0.53015494 2.2755768 6.556443 8.416731 -1.4383314 15.269045 5.3263445 7.2144003 -8.290454 0.33569822 2.7398636 5.6177874 -9.959856 -6.684161 -0.60346687 9.049548 -9.580416 -2.4429476 -5.969726 2.797072 -2.1428943 7.857059 -1.3681386 10.396896 -7.440146 3.125966 -6.4299498 -5.9329934 4.1175313 3.95416 2.7499492	Trisodium guanosine 5'-[beta,gamma-methylene]triphosphate is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It contains a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).
126961015	9.67256 23.155731 5.2760363 -8.593623 5.835605 -24.229277 -7.420115 15.579674 1.8782663 16.470922 20.772097 -16.924696 -2.1267016 10.845972 5.27101 -11.49985 8.198662 1.4594468 -34.793655 13.352816 -23.137321 -20.317038 -20.125387 -18.567352 -19.149916 11.953045 4.3220906 23.698093 -8.028098 -17.635284 -0.61930025 -5.326302 1.1423947 17.955164 24.529312 9.010402 2.250515 22.414793 -1.9287405 6.706151 -15.171146 -3.6313784 -1.7424589 -8.564049 -20.232298 0.7450829 8.796117 -0.65017927 -4.843042 9.783724 25.37199 -0.6917151 16.485926 11.835979 19.676023 -5.687114 2.8364081 -2.0203025 -10.462858 -12.569369 5.850291 -15.306571 7.5105243 17.502377 -1.1330924 -2.3434205 9.25867 3.327113 7.4287534 -2.738197 0.34033722 7.357607 -19.902298 6.1434197 0.20017841 0.8773418 -19.564398 12.063948 7.91622 6.535861 -9.912503 -12.370386 -0.67950046 11.026518 4.0610147 -2.956409 13.31115 7.2182856 21.22731 -14.224748 -2.0707214 1.7994897 8.71789 1.3047765 -10.451826 1.8435436 13.460303 -0.76485664 6.115403 3.4568892 10.544306 6.750929 -14.314256 -1.3434724 -2.908061 -0.8296463 -0.06249491 -3.858955 7.879474 26.53954 -21.098093 -5.260793 -14.904724 -3.7218413 17.22095 0.24462302 -3.860678 1.518025 16.997156 16.355537 23.711412 -2.1259108 -26.026812 -1.4196868 15.897446 -31.379482 33.476173 20.54579 -3.4722455 25.69609 17.635952 -2.7303805 -20.45693 19.379921 28.928982 2.4693224 13.129255 1.8268192 30.958084 18.333654 -1.891699 -6.969861 4.375974 19.914543 29.10764 -25.33351 -5.7444925 30.607534 -24.775995 2.3039846 14.420219 1.2965676 -27.750246 0.7941705 -6.969274 4.323505 20.380867 22.66454 27.933893 -13.337355 -19.242928 5.200293 -23.320534 -13.998431 10.976718 -13.296215 28.629574 15.451403 -20.5923 0.65519845 6.390224 14.92393 11.147039 -6.1709127 0.44996858 -7.611934 25.316578 12.6772 -1.4167907 -6.535465 2.176302 1.757462 -9.992629 -3.0784373 15.317942 -0.19673647 -3.4565299 -2.6085281 5.6674614 2.9234889 15.156698 17.460306 3.5179405 -3.3170593 -8.054728 6.757892 4.792221 -1.2526529 -1.1162645 -0.12505323 -9.196361 -11.975307 13.080122 19.45328 5.16881 2.9765658 3.5105023 -4.3281455 12.649511 13.077807 2.086992 3.1659632 3.245908 -1.0574076 1.1227313 9.918574 -4.730965 3.2266448 12.858579 -1.7512863 -1.6385353 -7.15424 -12.135817 9.323319 -21.694025 -10.883403 -6.718897 -1.4420726 -2.6018827 -1.5151786 0.007951177 11.69392 -5.6718917 -8.716859 2.2261453 2.547921 23.265291 -5.596098 -3.781897 -6.938342 5.473807 -2.9462311 -2.9061553 -7.3446794 12.42453 -0.66343856 3.876224 -5.0085683 -4.4679427 1.4235232 18.592228 8.818627 4.1612887 1.9902482 -1.0879227 7.7775235 10.340169 -21.459011 -8.900344 -6.941982 -0.74215305 -10.83513 -5.1650906 -4.444662 6.0287766 -4.4343534 6.8548217 1.0676354 14.193024 -7.16215 -3.344483 5.18989 13.912229 0.5946378 23.147635 8.445906 -1.0543891 -14.714472 2.2320137 -0.43677652 -2.111327 -6.8734994 -10.099922 1.3132023 16.78671 -8.578195 -2.1248894 -9.706271 12.460309 -1.5530154 17.27831 -0.07257846 19.434353 -6.4626675 5.7503996 -19.967844 -0.36905342 7.841146 6.53206 10.7869005	(9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoyl-CoA.
7289	0.40739745 2.7846422 -0.26692283 -0.9022551 0.419217 -1.3145767 -2.6520827 -0.21514443 -1.7934127 -0.023360372 2.8087752 -1.149208 -1.1383201 -0.9730652 -0.43760052 0.7663013 -0.61324614 0.22920471 -3.9189522 1.7329028 -2.6763077 -2.5187712 -0.6313789 -1.4998361 -1.5675416 1.3320568 -0.71221435 1.9175689 0.81686723 -1.5399755 -0.59054893 -2.2262948 0.30952558 2.2202544 1.0248364 1.9833667 0.22641324 1.9743296 -0.1618175 0.84058285 -2.0342116 -2.137178 -0.11766474 -0.8660743 -0.74241966 0.30076355 0.24800117 -1.3263897 -0.9276339 1.1801947 1.0235039 0.9264971 1.825169 0.4067128 1.8769766 1.5159632 0.07186536 0.6785865 -1.5995584 -0.7902626 -0.044866562 -1.7285744 2.4655814 2.684802 0.79879576 0.35082918 1.4393401 -0.16631734 -0.04089631 0.8309193 0.46888104 2.5934682 -0.5616582 0.08340833 -0.94114274 0.5594262 1.1980937 1.0645889 1.9112761 1.8614981 -0.7345364 -0.114849046 1.0386878 0.27898866 0.2927068 -2.5917635 1.4129804 2.3444 3.6897025 0.7259699 0.5321849 0.11644465 -0.23693764 0.1416704 -1.3634565 2.2560759 -1.6317513 0.5174629 -0.40499425 0.5858169 2.704135 0.030745206 -2.1373553 -2.0370166 -0.098136015 -0.3049758 -0.98465383 1.3423138 -0.6267754 2.1788433 -0.6872254 -2.8270407 -1.271442 -0.49952275 0.25701797 0.15692112 -0.74867254 1.6682161 -0.62912774 0.267053 1.0875748 -1.0929215 -2.3160808 -0.54500425 0.21936941 -1.3399761 1.8050883 1.8581029 -0.38372862 0.5481486 2.36603 -1.1941326 -2.3569922 3.1197858 1.6141591 0.16774182 0.52807146 0.03906019 2.6229074 -1.4553275 -0.07208669 -0.15392709 -0.32873994 0.09111029 1.2129294 -3.8851795 -0.31871298 2.2085578 -1.1620135 -0.027527003 -0.1906064 0.20215172 -1.0183362 -0.13566874 0.5400295 0.564513 2.8300836 0.7778429 -0.0977201 0.30219316 -0.9690957 0.07867107 -1.4177837 -1.9630265 0.38991475 -0.96967876 3.8466654 0.7420036 -1.723782 1.1704338 -0.77228725 1.2047513 1.0113771 -1.3735958 0.14604795 -1.3363029 2.7362914 -0.07257887 -1.799698 -2.7102106 0.7281543 1.1657202 -2.489459 -0.17118044 1.5500246 1.4682604 -1.9371452 1.4065204 0.91872823 0.98698944 1.6395397 2.7937024 -0.53491616 -0.29002288 -0.48417348 0.13141912 1.6458887 -0.37561888 -0.42655653 -0.4534254 -0.26239207 -1.2333144 0.97187495 0.39633423 1.5875667 -0.98717725 -0.51085997 0.3128141 0.154989 0.46545425 -0.78551793 1.1367699 1.7973497 -1.2337518 0.7861001 -0.3701895 -1.8365569 -1.472929 0.3013946 0.022330374 0.76001126 -0.3223514 -0.0441314 1.023578 -2.419932 -0.3678053 -0.44323197 -1.5078532 -0.036244586 0.49653265 1.0875388 0.90195405 0.54581094 -0.37387604 1.7710856 0.1769281 2.0454452 0.173077 -2.1176467 0.90038216 0.041470535 0.17116839 0.67690194 0.8405962 1.0541039 -0.96875775 0.040286772 0.4989496 -2.0716305 0.33572707 1.1570125 1.0097789 0.44170216 0.58099866 -1.2604232 -2.2146978 1.6081035 0.4592261 0.05987689 0.18988174 1.7014083 0.19429286 1.3664622 -0.4113745 0.9433866 -0.66710037 0.5457504 -1.4067657 1.888273 -0.7861877 0.10166291 -0.79604346 -0.42849338 -0.104761034 3.8055701 0.0021049976 -0.54623806 -0.50255036 -0.6427475 -0.1909106 -1.6146991 -1.3101528 -0.17220318 0.89439076 1.8635397 0.9773004 0.052317053 -0.15160355 0.15795624 -0.2643308 1.1423497 1.3987316 0.9433272 -3.1528754 1.31863 -0.6943313 0.52710825 2.4243562 0.9165243 0.6255611	1,3-dichloropropan-2-ol is a secondary alcohol that is isopropanol in which one hydrogen of each methyl group is substituted by a chlorine. A liquid at room temperature (melting point -4℃, boiling point 174℃ at 760 mm Hg), it is used as a solvent for hard resins and nitrocellulose. It has a role as a protic solvent and a cross-linking reagent. It is a secondary alcohol and an organochlorine compound.
8051	0.33009017 0.6893841 0.2078485 -1.8759924 -0.43707564 -0.8963175 -0.8048217 1.4418352 -1.725692 1.6576407 1.9831209 -2.3727343 0.7223459 -1.0452306 -0.46044788 -1.9166907 0.51239914 0.16069117 -2.9310234 -0.5965866 -1.1582739 -1.9411182 0.030986771 -3.1736104 -0.37824798 0.8366182 0.54747915 2.735126 -1.6144233 -2.5671754 -0.07132118 -1.8369844 -0.28597173 1.8185526 1.3293805 1.7643685 -1.014517 3.3264713 0.26656944 2.4074883 -0.18704844 -1.1311228 0.24143982 -1.3870101 -2.8209653 0.22362277 -0.29480416 0.8993632 0.34475312 2.1629794 2.0165293 0.5140826 1.5828018 2.3527925 1.2973719 -1.0425308 0.77128184 -1.2378793 0.07316967 -1.0373234 -0.3318198 -2.8615 0.9381428 3.4410357 0.22544786 0.73404443 0.5952905 -0.9217913 1.2111511 0.34433785 0.5037724 0.250137 -2.6142213 0.87292063 -0.78366506 -0.2749487 -0.93948674 1.298525 0.67889804 0.25744987 -1.9922739 -0.56774455 -0.25357 2.223383 1.24142 -0.55724096 0.711588 0.4207418 2.985716 -1.2217375 0.28817695 2.223351 1.1927664 0.7322932 -0.10641683 0.30716586 1.1849452 0.037725374 1.3712367 0.6907525 1.1813991 0.3226662 -1.5249714 -0.5135809 -2.4405797 1.483511 0.0029100627 -0.24148694 0.513081 2.4461513 -1.1741652 0.67397344 -2.9808176 -0.61477506 -0.112850316 -0.06127271 0.17660336 1.7633026 1.3336099 2.4444246 2.161242 0.91359967 -0.549698 -0.44713604 0.5634702 -3.4967465 2.5227845 2.6441984 0.7575209 2.2160947 3.4571998 -1.0074043 -2.770663 2.0961568 2.001134 -0.08321188 0.5751464 1.2261117 5.102702 1.3749447 -2.0016677 0.08851405 -1.1287336 1.8843884 3.010151 -5.1087823 -1.2321466 2.3242528 -2.230875 0.95548743 -0.23472083 -0.11104031 -3.342199 1.3397343 -0.5807215 0.0012650974 1.8469539 2.7404613 4.162445 -1.0723376 -3.8970602 0.7101846 -1.3449918 -2.7390041 1.6080427 -0.42673904 1.7781808 3.0348039 -2.4364762 1.9628468 1.4413811 3.3636231 -0.16390426 1.4076469 -1.0244246 -0.40727943 4.121437 2.8208246 -2.9450068 -3.6657038 0.7994602 0.22369492 -2.0293202 0.9884938 2.0577016 1.0624998 -1.8560367 1.0375004 0.6576462 1.964991 0.80368084 3.7916334 0.10145801 -0.34821117 0.03427194 -0.21228993 1.1678145 1.8503141 1.1491168 0.7978607 -1.8527555 -0.6944505 0.7746263 1.812996 -0.5032853 -1.3978367 0.5666826 0.2547446 0.2186262 0.9194861 -1.1978048 -0.20177254 1.4417167 -2.4570315 0.94475764 0.074984685 -1.716114 -1.026748 2.0100975 -0.28434506 -0.8388258 2.8081212 -2.264857 1.7332739 -4.667973 1.3647176 -0.9959178 0.8769248 -1.9349521 1.3120486 0.56243646 0.53925043 -1.8974028 -2.1851523 0.6941092 0.9476448 2.453903 -0.45378068 -1.3772396 -0.3627059 -0.021087788 0.60723495 1.0918541 -0.48693997 0.45116377 -0.06746343 1.0639796 -0.079485476 -1.5946473 1.4164828 1.8035715 -0.049799558 -0.51280403 0.26846546 0.2082838 -0.89081085 1.7999482 -0.98735785 -1.424052 -1.592997 0.8074947 -2.1513414 -0.77792513 -1.2639309 1.3014641 1.0848285 0.21426389 -1.2517492 2.2864 -0.9894127 -1.2185967 -1.4898981 1.3616171 1.7486922 0.19731677 1.6681279 -1.2522738 -0.44866362 1.653968 -0.77918 -2.887607 0.8533319 -0.5364614 -0.39801973 2.2820497 0.5461179 0.84636873 -0.6966982 2.2627354 1.3728513 3.420323 0.9722142 2.0792124 -0.6474115 0.6396969 -3.1984074 1.3215078 0.2622227 1.1197791 1.8034263	Heptan-2-one is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.
4402710	-0.07564965 3.50816 -0.27277502 -3.6184287 0.0017782561 -5.3006935 -2.9578736 3.2714374 -3.566778 2.0933354 2.9978232 -1.8046733 0.53635705 -0.80389255 0.86758316 -3.0445077 0.8379485 0.32931963 -3.6785831 2.763733 -4.0524535 -2.2315013 -1.3947951 -5.1132965 0.12893054 0.5498137 1.6673487 3.136361 -1.0301347 -4.634468 -2.1990786 -2.9650342 1.1056745 2.483379 -0.19761334 3.3487282 2.568682 3.0392606 0.035365086 4.0308824 -3.3676918 0.9444513 1.3130217 -0.9116371 -3.2122772 -0.65963006 3.0077574 -1.6497368 -1.9769425 1.6840918 5.283583 0.8670089 2.2269857 2.7768073 0.50790316 -1.3921751 0.674987 -2.9227114 -2.9448097 0.106913395 1.0632658 -0.3815959 1.0145854 0.7824942 -1.0653367 2.1216543 0.30236036 -0.64283955 0.007813625 0.9567965 0.7598196 2.725633 -3.215412 0.7277911 -2.4675436 -0.7882612 -2.553638 0.43402424 1.0329953 3.3636408 -0.3394171 -3.951379 -0.42559162 0.82852095 -0.43728885 -2.1116831 0.023411624 0.10706432 1.9901164 0.65060157 -0.8900162 -1.7394425 -0.5259371 2.5513601 -0.26106322 0.27988416 0.43921235 -1.5395639 -3.691511 -0.7319498 -0.4501086 -0.7055526 -2.784344 -2.4787352 0.259093 -0.24548283 -0.590193 -3.2773376 0.68868464 1.4176571 -1.3511548 -2.7859983 -3.3754582 -0.44687742 3.0305173 -2.154578 3.0199962 1.2340982 -0.38401908 2.9078848 1.6862437 -1.8700721 -1.9801369 -1.0089729 3.3074079 -3.5048196 2.7444687 3.69398 0.66583705 0.9694718 4.3430905 0.2920754 -4.127365 2.218039 2.5627205 1.3071313 -1.661038 -3.5317688 2.9553025 1.8271382 -0.5297613 -1.031819 0.20254329 3.463166 5.6104727 -4.560198 0.058146805 1.6550503 -2.910464 1.1133382 4.917209 -2.744833 -5.093895 0.7119957 -0.28978646 -0.47503394 3.001219 -0.09203258 1.648454 -3.6986625 -3.6844218 -0.39641103 -1.7385671 -2.4881616 2.48605 -3.5519183 5.5988784 2.1941793 -3.6632206 -1.2563639 -1.1096482 -1.205519 3.368158 0.8650681 2.2223964 -2.387713 3.2418787 1.963742 -3.599158 -2.9338634 6.1620374 -0.13765451 -3.0960312 1.272484 2.0038686 1.1591926 -4.146697 1.8516577 -0.7571907 1.713218 4.7104435 0.062339813 -0.3324516 -1.3782939 -4.6562943 -0.83977973 3.419951 1.595203 -0.103300825 -1.2284104 -2.601083 -4.869606 0.96655965 3.6053236 -0.70422137 -0.19712019 2.5098429 0.6586107 3.5759187 2.8748283 -0.4286797 2.905086 0.68716055 -0.6194963 3.5466766 0.11988036 -4.0036597 -0.5048612 0.39176017 -0.64216846 1.5427564 -1.266847 -4.052884 -0.21966326 -4.286527 0.84847915 3.1922295 0.50136024 -1.7925681 -0.8753665 -0.15202513 3.743785 -1.5060518 -1.482348 0.25256604 0.60374564 -0.30815673 -0.7274859 0.66554487 0.13342491 1.9015694 -0.9571037 -2.4731767 -0.029540507 -0.11080146 -2.9116268 1.6572268 0.78640884 -3.3656516 1.7516001 3.9622838 3.607168 1.3434116 -0.15689914 -3.1500604 0.4177572 3.6186683 -1.8538642 0.75603926 -3.659927 0.39734685 -2.8905735 -1.9560263 0.48103473 -2.6331348 -0.282264 -1.1921109 1.5426625 1.8550553 0.7153809 -0.28230712 0.07622911 3.8275898 5.4333873 5.03645 -3.086131 1.1777524 2.04831 -1.7714018 0.08946252 -4.2362914 -2.622371 -1.9109412 2.1172082 2.6918619 -1.0106012 2.882947 -0.61514175 2.185967 -1.988734 4.8755918 0.50385636 3.4958887 -1.4567631 0.24378142 -3.8414993 0.9390438 0.5284053 2.5499115 3.3377216	N-benzoylglycinate is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.
53320574	3.3979676 6.2489343 -2.9053204 -1.1248047 -3.0465155 -2.7419968 -5.759439 0.9522648 1.9173112 6.3471885 3.4603043 -3.7083352 -0.31264377 11.270581 1.2015119 -0.6183028 8.461053 -1.3069923 -8.336023 4.1940546 -2.2708824 -7.1680927 -7.5930085 -0.40509602 -5.3061047 0.44175 1.1392609 8.908062 1.196426 -3.2655911 2.0165617 -0.8085176 -1.2485557 3.9640489 7.256527 -1.0522878 0.16243306 3.5969005 -3.5724175 -2.1637127 -3.3290641 2.1465738 7.766491 -2.146826 0.53850037 -5.1928344 0.8916881 -2.3683424 -0.42920327 4.0569997 5.7410917 -3.8748317 3.621906 -0.07793091 2.218764 4.4710994 -2.2238052 2.577739 -0.7243917 1.5137172 3.7338758 -2.7782462 -4.6189814 7.8567452 -1.4520078 -0.766928 2.45479 5.3837156 1.3896143 -1.8308887 -1.4360214 0.83178097 -2.86302 -0.8101484 3.2482126 -3.0858445 -3.5336106 7.583888 4.658809 4.990073 -2.849605 -0.8638338 2.4954793 5.7296224 0.5854098 -4.5868125 3.557281 -3.7231486 8.3510475 -4.5625067 1.3245789 1.3226811 -1.8612162 1.5283401 -4.1544867 1.7930685 0.9843107 1.5355216 -2.2392807 -1.5563672 2.1739974 -7.243385 -7.067932 1.2006603 5.6736174 2.8766825 -2.2135189 -4.77482 -2.812584 2.5381355 -3.891876 1.412503 2.7783902 -1.5557332 5.657854 -4.655852 -0.11431597 -1.9135537 4.7042837 4.4739294 1.5372443 1.2833825 -3.406078 -2.9727116 5.002322 -7.3798327 6.732624 0.25038084 -2.5272732 4.709727 2.0845103 1.2407538 -7.4993205 1.9355572 8.484279 2.8602297 4.0089808 2.5995617 5.05682 6.826013 -2.298982 -1.6933032 -0.89236426 2.547411 2.7008998 -2.1907701 -3.420968 3.6187415 -5.5896683 -0.6901631 -0.946558 -1.100872 -7.6049123 2.2876942 3.279055 -2.1491652 5.3343105 2.961887 1.4904454 -4.2006345 -4.139924 2.2001772 -3.9113848 -2.911994 -4.7026916 -0.28016266 7.713428 2.7335954 -5.0062237 -3.3634355 -1.1472981 2.6096663 2.5399432 -0.49614686 -2.0486314 -2.1885824 1.0202184 4.653773 1.1060951 4.9459147 -1.5599394 3.483687 -5.2754154 -1.9185605 2.0726273 -2.901977 -4.401326 0.6011834 3.1782312 0.37964007 4.0035467 2.9965982 0.637095 -1.5230526 0.012029946 0.44316593 3.8856728 -1.5381944 2.481563 4.330509 1.8307784 -3.0637083 1.9628682 5.4105506 2.411906 1.3387744 1.8755869 -2.9708555 3.0835679 3.5240211 1.690036 1.0981501 -1.5332054 -4.9260135 0.16055286 1.9709464 1.1001394 -1.610415 0.059116162 -0.7782774 1.7656435 -5.159562 -2.213407 1.7150286 -2.1770875 -5.1003613 -1.7893435 -2.0303946 0.49958244 1.6909621 1.190389 0.6249474 5.828133 -1.4699956 0.3941555 1.4326857 1.9126488 -0.17966649 -1.1892768 -5.9761386 -3.5445323 -3.4996238 -4.8225336 0.35806546 -2.1026595 -2.6530926 0.1420306 1.7303575 -2.0154905 -5.52202 2.4370077 3.8944442 -2.3600955 3.0581074 1.6934383 3.9697564 4.5630307 -4.454427 0.5295818 0.82026124 -4.9976187 0.31399423 -3.1680443 -2.451513 -6.697614 -2.4392605 1.7163614 -1.7380824 1.4731764 0.8208755 -1.1953019 -1.4915648 -2.5251822 4.7692337 3.7364376 -3.1269395 1.1458141 2.4830592 0.118418634 -3.5390387 -9.396137 -3.6125813 -1.0956789 3.299154 0.73399097 -5.984592 -8.561733 -0.69370306 6.509123 3.195305 -1.7361832 -1.7108314 9.644449 1.7794096 -1.7292494 -7.9393563 4.581227 -3.408245 -0.8372065 5.9777846	4-epiisoinuviscolide is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8 and a methylidene group at position 3 (the 3aR,4aR,5S,7aR,9aS stereoisomer). It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
443798	0.26390862 9.33999 -4.4602623 -6.2596617 -8.437012 -22.45901 -2.768762 0.51900434 11.762987 9.092946 10.741932 -13.3080225 -7.7071605 24.66687 11.65833 0.757033 18.571188 -6.325226 -39.184048 15.751709 -8.526779 -26.12943 -11.793461 -3.9144166 -9.313065 0.39460516 -0.7835938 22.434435 0.029180095 -11.696751 4.305503 -4.1855083 3.107601 15.951451 21.27755 0.55740595 -7.0207343 13.7444315 -3.6205072 -5.6049895 -12.901349 10.075567 1.9744368 -12.138814 1.9903929 -5.0605717 6.37673 -2.8783653 1.3625183 24.675966 12.050774 -11.971554 11.357727 3.1362891 11.963519 9.599382 -15.393017 6.781433 -10.969646 -1.7977421 3.2951763 -6.8388615 -5.246921 17.503141 -8.903112 -5.990507 8.895758 12.897636 0.22692855 -2.0850713 -0.70826924 2.1814299 -16.946997 5.0926743 0.49183422 -11.319911 -24.660055 22.439072 11.912124 16.934822 -13.169923 -8.423132 -4.9598565 7.80394 4.439445 -7.913211 6.8970256 -7.416599 20.811188 -10.915819 -1.9985163 -0.7066728 -4.2669067 1.59659 -5.1621065 5.2016096 7.810563 3.6096792 -1.5780715 -7.592491 10.605957 -18.782436 -23.012117 -0.9145995 18.033215 8.331001 -3.8449543 -13.437307 -5.393771 8.371677 -14.538074 4.2416573 3.5422523 -3.143951 23.78328 -12.450231 1.7458682 0.31778485 12.75269 14.629525 9.87752 4.1097226 -14.525334 -5.4631977 15.901905 -28.549158 22.985826 10.277844 -17.689901 11.653302 5.018661 2.8815792 -27.282787 15.87211 32.4215 10.169375 8.007803 -2.0248034 17.652693 26.086557 -11.630585 -3.9906294 -6.112382 5.4993296 21.884119 -10.196307 -12.567622 15.429476 -19.240063 1.0165567 10.657401 3.0198286 -27.882484 5.6722937 -4.2470818 4.4781704 24.567833 9.843397 11.275992 -14.109241 -20.601719 1.979736 -11.046241 -2.9990144 5.726105 -8.683705 36.934635 15.917706 -19.36245 -9.2764225 7.001947 15.3768015 9.902844 -2.2482395 -5.883533 -2.6322417 12.3949175 14.236047 -4.3141184 5.5214505 -7.0749936 0.7753159 -19.441278 -3.2953596 3.8080332 -9.200654 -8.3973255 1.4488118 3.0832245 1.2901497 7.972951 7.728825 3.4567595 5.223793 -1.3477163 3.0316784 8.881152 -5.1967006 0.83131886 4.4099255 5.1698275 -9.059904 8.644072 19.26518 7.9205027 1.9595188 1.2551713 -2.5712752 5.0181184 11.078784 0.9847591 3.3977504 -9.339061 -8.578451 -0.24662428 7.981733 3.3376253 5.820324 -1.2828376 -3.3517332 1.2046975 -12.306981 -3.0918467 7.985064 -10.203136 -13.134133 -4.6873493 -1.880409 6.8984833 -1.9628999 9.284721 10.052733 6.650957 -1.9258382 -5.897684 3.9918158 4.4212704 -1.4499187 -11.594821 -14.515096 -4.979452 -7.5798063 -9.288476 0.67715853 4.9135365 -2.3162644 4.7042847 -2.9302325 -2.4930716 -9.1621685 6.150499 7.707112 -3.7342715 8.756074 2.3252053 8.517841 4.153347 -17.75075 1.5445074 1.4060837 -10.966755 -9.721642 -8.019997 1.4159324 -7.854041 -1.9409188 5.64396 3.9898045 10.489133 2.0611272 6.673275 -7.671451 0.3679909 13.620342 20.89747 2.9289181 4.419763 3.1516795 4.80973 -0.11811754 -16.215197 -13.075301 -5.0511217 11.384023 10.173569 -18.746563 -6.7466555 -4.244915 20.894426 5.387171 1.1046894 -9.209401 26.902027 -2.0994878 -0.97032934 -22.070143 2.7088673 -6.564682 8.608389 11.557087	Premithramycin A3' is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is a trisaccharide derivative, an enone, a tetracenomycin, a polyphenol, an enol, an ether, a cyclic ketone and an aromatic ketone.
46931168	1.2767736 13.560138 -0.18727046 -2.9704547 4.2248864 -17.555983 -7.393634 9.129444 6.3336487 6.1880975 7.5102315 -10.950114 -2.622883 12.068442 6.775944 -2.2929337 4.586257 -1.03775 -22.264397 8.642318 -9.107242 -7.9103236 -11.656752 -5.8755593 -7.413112 -0.90076697 -2.787301 8.995272 -0.37491745 -8.723372 1.639422 1.5462805 3.9803753 4.6959634 10.955998 1.5712663 2.5802531 8.604325 3.5098941 -4.0051804 -8.169782 4.2676177 -1.6826034 -4.5253897 -7.786413 -2.0481021 5.388602 0.13158554 0.2808012 7.6497984 11.158399 -2.4351132 5.8535385 6.1263666 6.494154 -2.9366424 -3.852086 -4.025795 -7.13674 -5.136638 0.6642803 -4.579262 3.4286966 5.6268687 -5.7011013 1.3519018 0.95073676 1.7604011 1.2304244 4.3495874 -0.21689393 2.5154436 -9.137904 3.381539 -1.5568775 0.61252487 -11.7039585 10.504261 4.7254863 7.464249 -1.2459333 -5.909877 1.7046192 4.672803 -2.16689 -1.1645675 7.7677774 0.5773659 9.459504 -7.4340396 -2.9240942 -6.2554784 2.3774438 -0.14693981 -2.4412663 -0.9912141 6.434179 -1.3592342 -2.8911757 -2.404725 1.8720813 -0.4095324 -11.078463 -1.1273423 5.609004 -1.0839915 3.8699574 -3.9089572 3.555439 6.9106 -6.57831 -1.9979756 -3.73042 -3.195184 13.21865 -4.280711 1.3119605 1.9857912 10.355414 7.826222 9.064758 -1.76457 -17.34187 -1.1331779 10.509041 -11.089773 17.384947 7.463059 -2.8050344 7.7656665 4.747186 3.0809085 -12.37306 11.192095 18.876562 4.6341844 2.887243 -5.112656 11.099347 12.487115 0.7393507 -2.4557316 2.328777 7.486254 17.295609 -9.3611 -4.498024 13.599127 -14.539094 2.5025644 13.884404 -1.8660984 -18.829754 1.3700359 -3.8149483 4.0073733 13.391871 8.366168 10.829293 -8.556881 -5.789135 -1.3039004 -12.64447 -3.7933555 4.5544777 -8.799873 24.465622 6.3790617 -6.529735 -3.9368856 3.4337795 0.6144688 12.211267 -5.2400937 3.564136 -2.823458 7.683942 0.82942116 1.3051008 2.5832543 1.1296642 -1.4216052 -4.795924 -4.9826846 9.817762 -2.2170427 -3.6002705 -2.2242646 -1.3522601 -3.898066 12.9404125 0.40592185 0.64813787 -1.9188749 -5.9195943 2.0350177 0.47096768 -4.7266955 -2.6656315 -1.6858138 -0.33342925 -8.759837 7.016637 9.5401325 3.5310197 2.8786647 2.3031504 -5.303312 9.088841 8.856989 1.9352126 5.4331827 -0.55667275 5.9810414 1.1567342 8.184496 0.2578167 6.4182367 3.6198156 -4.6980944 -0.46796918 -15.1637535 -6.437356 2.1562245 -8.44796 -7.0441723 -0.22171997 -3.3565588 4.353954 -5.4487476 1.0066265 9.509526 0.10612974 -0.07960755 -3.4726257 1.8907394 6.6947274 -1.0117762 -2.1405377 -3.8215206 0.5446594 -6.168091 -5.254847 0.11520748 5.1955576 -2.4086986 1.1620198 -4.8325605 -2.4420648 -2.0729713 5.695538 7.0006185 3.8114657 -0.96536565 -1.2224132 6.884753 -1.0885701 -14.772709 -2.9586835 -3.8133736 -5.0950904 -4.1705184 -2.5739632 3.2400763 -1.9920317 -4.060771 0.7345098 2.751657 0.76096654 1.9666419 2.893646 3.1376987 5.7355227 1.9263409 15.885858 0.2165115 3.4112554 -4.4695425 -0.4820119 2.2588816 -0.44486073 -8.473603 -3.478264 2.8702946 4.5253515 -10.134135 2.2054756 -6.4239845 4.325289 -4.508118 4.965255 -1.5995705 9.62552 -4.3052487 2.185998 -7.9539266 -1.1750208 1.1446874 1.1478288 4.7274704	3'-O-salicyl-AMP is an adenosine 5'-monophosphate having a salicyl group at the 3'-position; intermediate in mycobactin biosynthesis. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine. It is a conjugate acid of a 3'-O-salicyl-AMP(2-).
86583341	3.0878747 4.3492413 1.7516582 -6.3217125 -0.07864943 -6.4763227 -2.236311 4.284228 -5.2243724 4.3502364 6.163216 -7.5420756 1.7098972 -0.13811916 -0.6555245 -4.4108915 0.010333598 4.1463704 -8.304883 1.3625312 -5.799841 -3.7341287 -1.4448189 -11.232863 -2.9561143 7.6582236 2.2135022 10.26611 -5.518716 -5.4179335 -1.666324 -5.587446 -1.0993825 6.0276566 7.4104943 5.5562873 -3.2523527 10.748725 -2.1207047 7.462091 -1.6303514 -7.9783716 0.21602952 -1.3555068 -8.94022 0.59430015 -1.9390595 1.7219665 -1.6997213 4.3551373 6.3974442 3.1384156 5.557311 5.5798135 4.009675 -5.0420237 1.2018251 -0.99088156 0.53714526 -3.14558 -0.6264176 -9.113994 -0.060317613 9.938228 4.394269 -0.56403446 0.27038968 -0.6417175 4.1502023 -4.7316465 2.1496031 -0.19381799 -5.362934 3.8464074 -2.4405208 0.6396356 -3.2743363 5.3220468 0.931856 1.8745041 -5.470378 -2.921875 0.4534849 6.3973966 1.8749042 -1.1415638 0.8605115 2.9921153 8.45146 -4.574539 1.9564579 5.1755276 5.0155287 -1.301039 -0.59961843 -0.100214794 0.8255601 -0.23759645 3.3305593 4.4804406 4.4281044 2.8834643 -4.954842 -2.0070682 -7.321726 5.009338 -0.3069759 0.1797184 3.7748497 8.538173 -5.9328647 3.0194604 -8.740089 -1.8375554 0.5458025 0.37180078 -1.9384167 2.595353 5.330813 8.404031 11.694768 2.285605 -4.005764 -0.2740087 3.9390163 -14.070938 6.6445456 9.952713 -1.3333031 5.5096416 9.718319 -6.449806 -3.3732767 2.3527157 5.7494645 -3.2633271 3.2268565 2.2743313 12.1886215 0.09534833 -5.4595366 1.2437357 2.096778 5.844018 9.20336 -12.585053 -3.828528 8.002477 -5.82011 1.0681696 1.3253006 -0.37068054 -7.3795543 1.787951 -3.4982674 3.0094447 3.7988245 8.897945 12.337798 -0.56594336 -9.794836 3.9288151 -3.3150885 -6.8217425 5.944965 -0.4471881 4.4242077 7.8245997 -4.4643264 6.129623 2.3923635 8.058584 -1.9099445 1.6840264 -2.0836277 -0.16186172 12.312706 4.848576 -8.656536 -10.396997 2.5464199 1.6438248 -5.474167 0.92651963 6.3122334 3.8801515 -3.8225555 0.042834878 5.2113857 8.225973 3.617064 11.726033 -1.3969429 -1.7193737 -1.3079066 3.4499278 3.1089404 5.4241395 4.9812937 0.26176888 -5.315656 -0.03550357 3.5331762 3.105385 2.992042 -5.8410687 0.8075102 -1.0926597 1.7802888 0.07393204 -3.6179655 -0.08289361 3.6097105 -8.795686 1.5113791 -2.1893594 -5.195092 -3.6021276 6.7472644 -2.8531563 -2.4244564 5.3309164 -4.0791707 4.8839817 -15.313329 1.4048526 -4.846099 1.1427461 -5.8147254 6.070956 1.7067674 1.716219 -3.8096228 -4.635564 2.5038738 -0.48913497 10.22892 -1.8471515 -4.9612627 -1.6407613 -0.4770353 -2.1616771 1.8387564 -3.0097303 2.711449 2.90547 0.7527538 -1.8487824 -3.9575508 6.2257147 6.8450174 0.42274153 -1.791805 2.6195767 1.910412 -2.7085814 7.0027003 -4.4888544 -6.259013 -3.6052518 3.0599835 -5.5257406 -0.7172501 -3.1394954 4.6932564 1.6814809 2.908696 -4.596418 7.1289654 -3.5121727 -5.171654 -2.2865703 2.6545985 3.389555 0.9945967 9.406063 -1.216819 -1.7262809 4.71775 -4.538309 -5.607187 0.9916572 -3.272131 -2.003403 8.10127 3.9257963 0.73779184 -1.7927088 6.512588 4.206983 7.808934 2.864725 5.4370356 -1.3236542 1.9331979 -5.2899837 3.4608526 0.5161842 4.6738605 3.7212608	9-hydroperoxy-10E-octadecenoate is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is a conjugate base of a 9-hydroperoxy-10E-octadecenoic acid.
17163601	-0.6644062 5.1167693 -4.921762 -3.132267 0.74324334 -2.668832 -6.0524354 1.2754266 -4.1028714 2.6708083 3.7477715 -4.1544366 1.6419966 5.5877576 2.368803 -2.1992266 0.2919517 -0.30737412 -6.9768476 2.8594997 -2.452281 -1.39857 -0.38498878 -4.8540792 -1.4197476 -0.7472377 -1.373991 4.841939 -1.4350632 -3.5879471 -1.3645016 1.4738487 3.2740927 3.9191918 0.41464365 4.3621387 0.9817829 0.17998935 1.3010733 -1.1622285 -0.5477674 2.5171435 0.081955515 -1.870369 -2.2547107 -2.5547445 6.743501 -5.601226 -0.65233225 1.6125505 4.192353 0.9814853 4.7445254 3.287851 1.1403563 1.1264461 -2.4204354 -3.8915162 -3.8621967 -1.0878581 0.86909294 -1.2716463 1.2966197 3.509527 -3.3598647 2.4842613 0.05931022 0.884792 -3.039827 2.6274884 2.024793 4.079425 -4.654919 -0.9584655 -2.8756678 -0.31904134 -5.3261833 3.2010026 5.962969 4.773819 0.7460774 -3.3953598 0.7854074 1.3229035 -1.0050988 -0.09654265 1.5215108 -0.5333985 6.6716785 -1.7561376 -4.571019 -6.04936 -0.5539572 2.436854 0.40215087 1.3706254 0.5426202 -0.652995 -2.6407824 1.105197 0.8994647 -4.884796 -4.819473 -2.980445 2.8732748 0.4141053 -0.66403997 -1.7739699 0.42234394 3.426777 -3.48328 -2.9800203 -6.2242193 -4.1533504 2.9380145 -3.5116408 3.9475274 2.190636 -1.1306624 5.6397967 2.484973 -4.3256955 -2.06005 0.17054 5.855364 -4.3503237 6.5484357 4.1153607 -0.02292768 3.1673791 4.331871 -0.41364956 -7.3876386 3.2585828 5.0250525 -0.24597917 -2.1347768 -3.0364819 3.1170466 3.4068544 -2.6633332 -0.774562 -0.9356112 2.870347 6.507423 -7.3298244 -3.0245886 3.4404244 -8.329484 1.1305665 5.669266 -3.5865982 -7.1540384 2.334927 -0.19306406 -2.1796007 3.0116327 1.4506935 0.58884513 -7.050146 -0.043320745 -1.2363882 -5.9207664 -1.9676524 3.3018837 -3.1013134 8.5213375 3.6164722 -1.0254723 -1.8258876 -0.87597835 -0.90795493 5.8490295 -0.41872692 2.3066053 -3.925887 4.616995 0.6370077 -3.3818212 -0.85322255 4.8735285 0.2091001 -2.477815 -2.3692849 3.9251065 0.93512744 -6.187901 2.5023174 -1.3195616 -1.531006 10.041644 -0.6602466 0.18465944 -2.2820106 -3.0447347 -2.620573 1.8122277 -1.799728 -0.24134868 -1.7156656 2.807932 -8.259155 2.158708 2.4770787 0.9144267 1.8492031 -1.1463511 -1.8008034 6.166663 0.8286385 -1.6648331 6.901873 4.158384 2.8065548 5.051761 4.5248914 -1.3651135 2.7539558 -2.163283 -1.0018853 3.1488214 -8.0654745 -4.236745 -3.2423065 -5.5682836 2.4333503 5.511443 -5.396654 1.2005635 -1.6052492 0.42596632 5.564535 1.8791895 -3.6621027 -1.0813819 1.5893418 -1.9267834 0.16375543 0.5448636 0.33480132 1.9405881 -5.152741 -1.2887652 0.512385 -2.0333142 -0.95312107 5.289797 -0.031017162 -2.9892955 2.2184699 0.9503386 3.9109364 4.1218777 0.06673628 -3.4608717 0.4063705 3.363504 -0.74566066 0.9273497 -5.8861885 -1.3481231 -1.6831424 -5.9416556 3.488558 -4.8293104 -0.14229561 -2.000648 3.3486736 1.0903895 3.6780636 -0.79106075 -0.41247967 2.543096 6.0564184 6.689035 -6.16578 2.7582874 5.355839 -0.14819548 0.8383931 -5.875937 -4.1595483 -1.7127709 4.5415606 1.4173626 -1.2766882 3.5926154 -0.384779 1.7926416 -1.6179096 1.7616681 0.8876439 3.1596916 -3.1793406 2.1845663 -3.8528385 0.7452675 4.5629964 0.075805485 0.87313217	1-[4-(4-chlorophenyl)thiazol-2-yl]-2-(propan-2-ylidene)hydrazine is a member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
892	-1.6685312 4.0649543 1.3795673 -0.26018605 -0.27919006 -9.610947 1.3965073 -1.5255165 5.592846 1.3846993 -1.6920967 -3.1451628 -5.3392615 4.68604 1.8374635 0.6614743 3.0019717 -4.1159687 -11.247561 4.6984344 -2.3408244 -7.405872 -3.5400944 -1.7178638 -4.480929 2.1734755 1.4997569 1.6350776 2.0217466 -2.3618717 0.40688246 -0.20367858 2.1521034 4.4357014 8.512023 0.09823353 -1.5778308 3.2061627 1.4992431 0.89876795 -5.8865423 0.3967424 -1.1858994 0.590484 -2.0021834 1.2007594 -0.21939892 3.408043 -1.053654 9.986604 3.120605 -0.5256402 4.0993114 -0.8919862 6.958298 0.83531344 -2.0023403 4.829685 -0.8321521 -0.67350525 2.717777 -3.8189747 1.1134945 1.7078892 -3.4205058 0.07744087 1.118919 2.778518 -2.387558 -4.478502 0.7740052 2.471492 -3.7142272 1.3037792 0.7521173 -2.9197984 -6.335011 5.1402845 -0.36328557 0.42452618 -2.9345884 -4.5754414 -2.5544302 1.5470924 1.524738 -0.5494898 4.5686603 0.323599 2.5402255 -1.2958752 -0.08309519 -1.8674347 -0.54138005 1.1131445 0.4848528 -1.090362 4.160875 2.598993 -0.38817134 -2.1298018 3.8317556 -0.35250437 -6.371906 -0.20462939 5.5343995 1.3185104 -0.41986087 2.8443952 1.0193319 0.35794488 -3.675224 2.472756 3.1236322 -1.2547082 6.207917 -5.0497723 -1.056449 3.1832497 4.439951 3.3235464 3.9224386 0.3439523 -5.363245 -1.9658563 0.853535 -6.921504 5.8207436 3.7987585 -7.0271816 3.8271952 -0.74029917 2.6884205 -4.473692 4.605069 10.236868 1.663935 2.6542037 -2.755323 6.619387 5.6905265 -3.2207367 0.9102144 2.3581247 0.50070065 9.200614 -1.7301179 -4.476165 5.523298 -5.244763 1.199413 4.919324 1.3716288 -4.739483 2.0800734 0.24926005 2.206044 8.88867 2.818591 7.74634 -2.885615 -7.3286247 1.5196171 -2.511107 -0.12674294 1.6861515 -1.1791557 12.485806 2.463211 -3.6882946 -0.71778864 3.6017816 5.2135487 3.4673703 -0.42704397 -0.2381494 1.6881531 3.629538 4.747277 -1.4089904 0.9607409 -5.143331 -0.15801977 -4.7812014 0.01071661 0.0588314 -2.8502917 2.894409 -4.1292663 0.4038112 -0.888595 3.4914365 2.6944768 1.5146166 2.2665348 0.27076697 3.9556823 1.0524868 1.3551824 0.4419012 -0.0044623315 1.617024 0.06293792 2.5026884 4.5696273 1.6671318 0.26533648 -1.0061228 0.6934465 1.3287956 3.797711 1.9036849 0.5228578 -3.5048168 -0.42697412 -1.928999 3.0204885 -1.490709 1.1199032 2.3064425 -3.520504 -0.47997847 -1.9402939 0.21765503 4.2000756 -0.4276697 -5.284832 -3.8583362 0.7710386 2.7093573 0.31971663 1.3347753 0.43879095 0.9528816 2.5112157 -1.9194485 0.028578086 4.6823187 0.09777924 -4.2789073 -2.2614934 -3.129158 -1.637825 -1.9213592 0.3261204 4.1939483 1.3565197 -0.41892177 -2.5976732 -0.70438486 -1.6923599 1.4804925 1.2198168 -3.6260176 4.074326 4.1843266 4.5694222 -0.26910508 -6.0388517 -2.7852142 2.6701546 -3.7052836 -1.6356807 1.1816056 0.9753885 0.436507 -0.45783353 4.169395 1.2029471 3.6212533 -0.19845298 -0.04190174 0.55545354 -0.45353863 0.91606325 6.082727 7.1454597 -0.55542713 -2.8980489 3.1137838 2.1030123 0.9595677 -1.9132521 0.87037235 -1.0789139 4.268448 -3.5084057 -2.76926 -2.6607919 4.293757 2.3648016 0.67926687 -2.9408145 8.025296 -0.46892774 0.5662864 -6.3299155 -0.04615607 -2.2986858 4.5941997 1.1457992	Myo-inositol is an inositol having myo- configuration. It has a role as a member of compatible osmolytes, a nutrient, an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
132282544	5.5813107 9.21475 2.3043349 -6.739643 -3.2290628 -8.297188 -6.4434924 1.6214436 -11.1506815 8.906514 14.681262 -7.1677938 5.380272 3.9252446 2.748342 -5.226132 5.4727874 6.5078387 -13.761081 4.469421 -3.425249 -3.1721776 -1.1201031 -10.145716 -6.8579054 7.196504 4.6499605 14.723229 -5.81035 -7.0038614 -2.0940769 -6.984524 -4.6297297 5.4397416 15.179734 8.169125 -0.18602496 8.996016 -0.09928936 7.038552 1.6901664 -9.551126 -1.062644 -0.7926037 -8.913183 3.4044526 -0.64549243 1.0827483 -3.814349 2.9105208 9.407999 6.264688 7.3191247 6.6066546 2.7648692 -5.176013 -2.326081 1.1081264 0.9775606 -5.146369 0.88041174 -9.446743 -2.4430525 11.415009 3.5292997 -0.38125575 3.0021656 0.39013702 6.459497 -12.23842 6.617212 -1.1157835 -6.0126057 1.2620865 -1.7122957 3.0903544 -5.9460444 8.915389 3.4114716 3.7446847 -4.0974407 -0.23246391 2.1439204 11.538511 2.5712845 -1.1222181 -3.2869534 -0.25938395 10.20491 -7.570155 3.3427181 3.8577006 8.632832 -2.910923 -3.3846626 0.5445313 -0.9090436 0.96812063 0.7972057 3.5599272 5.2063065 0.41388834 -6.472394 -2.129532 -8.223915 6.7071347 -1.8980536 0.3957293 5.6008086 8.398151 -6.6759906 0.27513435 -13.130545 -5.699539 -0.9056702 2.8674126 -8.230572 6.949781 6.8107643 10.175455 15.995612 -0.6211664 3.6699893 1.6201555 10.189957 -21.114643 10.4175005 14.24357 -5.6228843 10.5546 10.69139 -8.262647 -4.7152905 2.2124515 8.514287 -5.916731 3.6942928 0.4261064 13.230022 4.1685514 -3.3951118 0.4981337 4.8705153 6.41655 10.064879 -15.846525 -4.0518627 9.6909485 -7.2560363 -1.977966 -1.5442669 -2.2117918 -11.18734 2.2257447 -1.4391803 1.2448941 -0.86443007 10.086666 15.288698 -2.4986472 -12.120899 8.268661 -0.38708097 -6.309649 9.880032 0.47905648 2.4267662 11.493748 -3.7019563 6.076115 -0.56896764 9.580466 -1.8574097 4.260251 -1.383928 3.043313 14.196373 3.8224375 -6.2923594 -5.904891 2.6018362 3.4226966 -7.138724 -1.005053 7.276014 2.8476138 -6.416178 -1.7450452 4.840882 8.124106 3.8714933 12.900867 1.9217372 -3.3753123 2.677327 7.758834 8.208561 4.064212 7.1729546 2.0604174 0.10063091 2.3964696 2.9197235 -0.17533678 5.118325 -5.5793715 1.1967213 -6.5845795 4.410004 -3.553652 -3.5239131 2.942819 7.6597548 -10.244321 4.8094673 -4.44339 0.69310594 -8.283466 6.398317 -3.9389467 -3.0811038 9.955877 -5.7425156 4.445361 -17.0849 4.4249153 -8.781648 -0.87155885 -5.4264207 6.4693146 6.063744 2.378788 -0.256689 -6.0932465 4.5128465 -1.3472866 10.350157 -5.170836 -8.797764 -8.652011 -2.7561777 -2.0022044 1.4452255 -4.74039 0.030912012 6.175598 -3.230752 0.07619167 -4.6244345 11.812177 10.012071 3.0949216 -1.3562524 2.5124204 4.4880066 -5.872526 11.053682 -1.4779907 -10.302913 -6.124524 6.110016 -6.4924593 -3.6891356 -4.4164495 2.703956 3.4098558 9.328697 -3.7047188 9.703871 -3.3506536 -6.793546 -1.8630778 1.3011764 3.5273716 -1.3283793 13.720545 0.57621753 2.9346516 7.337565 -6.095825 -8.480977 7.514726 -5.244715 2.0449603 8.949469 8.255963 1.0272926 -4.132755 8.594646 7.5800695 6.5830965 2.983896 5.148523 -1.7019347 3.1051624 -0.7648566 1.4083099 2.522309 3.4520855 1.9292625	(7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoate in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoic acid.
122391288	3.6723108 6.897291 0.9903597 -5.535272 -1.7906663 -6.985935 -3.943809 2.4816408 -7.739631 6.2567697 9.308172 -6.896761 3.7317464 3.124341 2.1650429 -4.3238974 3.765418 5.011196 -11.762602 3.814039 -3.5082092 -3.4477155 -0.9289356 -9.203572 -5.229746 6.0645895 3.6014433 11.810795 -5.4200554 -5.7945156 -1.4322785 -4.3755817 -2.5857327 5.5987964 10.626 6.9352684 -1.4983013 7.983531 -0.2695993 5.5480084 0.07265754 -5.9788465 -0.531136 -0.9056122 -8.07983 1.8422457 -1.0888588 1.4849805 -2.266305 3.1335158 6.3856254 4.6522365 4.8919973 5.231881 2.2088494 -4.1958737 -1.9724933 0.9548695 1.5084357 -4.6217957 0.2411271 -8.129805 -1.0445013 9.592414 2.808969 -0.7728951 1.966003 0.64472514 4.9683027 -7.5919104 4.75504 -0.22291967 -5.126271 2.446262 -0.8201952 1.1509619 -5.0929565 7.0051847 2.2675445 3.0710309 -3.92696 -0.63617426 1.1300575 8.886679 2.0513039 -1.2272589 -1.997305 0.039865933 9.222608 -5.598503 3.085622 3.5159023 6.915819 -1.4291912 -1.401084 0.59097004 -0.44378826 0.23000309 1.086662 3.1688297 4.1374483 0.85607624 -5.60675 -1.8224189 -5.8385453 5.4741716 -1.9392452 0.9249114 3.9501238 7.2272005 -5.4866314 0.94773936 -10.107988 -4.387809 -0.89272183 1.2230422 -5.2800145 5.4490924 4.6680994 8.810592 11.127715 0.86436397 0.47144282 1.2313087 7.054954 -15.978591 8.17028 10.696411 -3.8026714 7.267738 8.749225 -5.6721663 -3.8659403 2.0895295 6.8839636 -4.8730264 2.6273649 1.8306826 11.903226 2.5656517 -4.0266495 0.8662503 3.4520164 5.3927445 8.832976 -13.30256 -4.5140066 7.6316786 -6.566188 -1.0060427 -0.40495813 -2.0555062 -8.783592 2.8461282 -1.3540734 1.4803543 0.88185406 9.2471075 13.106191 -1.6065016 -9.973241 5.865506 -1.347424 -5.3895817 6.9592557 0.58267164 4.138513 9.206413 -3.3206127 4.780936 0.6353303 8.608023 -1.3365233 2.8819163 -2.4019034 2.0145178 13.012531 4.159062 -6.792335 -6.0716143 2.2994573 1.6767296 -6.9413333 -0.5528213 6.268044 3.820944 -5.410067 -1.3801024 4.0331287 6.7199783 3.7450433 10.723822 1.2997966 -3.3531926 2.2482243 5.5522614 6.282676 3.672682 6.1645274 1.3922657 -1.1993958 1.6088448 2.402659 0.70027405 3.431749 -4.9881797 1.0744541 -4.568395 3.3968563 -2.260072 -1.9515698 2.4112766 5.6443276 -8.510608 3.772279 -2.866626 -1.6381346 -5.2115507 6.5484085 -3.2196484 -2.4083865 7.527195 -4.4016094 4.5523543 -13.898359 2.880356 -6.973806 1.2077051 -4.467572 6.084113 4.1144795 1.9696922 -0.9943711 -4.6722846 2.7097595 -1.1501731 7.9311423 -3.241858 -6.9316754 -6.4577937 -2.8343356 -2.041016 1.3073671 -3.5472531 0.47359896 4.3060117 -1.650028 -1.6253481 -4.124832 7.6880836 7.5288115 1.7869214 -1.4376564 2.1030886 2.85685 -4.3312087 8.388676 -1.9185587 -7.9959245 -4.333475 3.70085 -6.1311264 -2.8575068 -3.3232856 2.5714083 2.205314 7.2542624 -3.5165737 7.1852264 -3.1971712 -5.4833045 -2.0813296 1.1152076 2.548736 -0.16787972 10.791119 -1.4476261 1.0961379 5.4972167 -4.9428587 -6.9631915 4.926985 -2.9527445 0.88341856 7.273333 5.0601416 0.30972716 -1.7764183 7.718149 5.7850356 5.8397484 1.5887265 4.474155 -1.4247833 1.7679505 -2.07773 1.9127988 1.7422885 4.1842175 2.7869947	(9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate. It is an enantiomer of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.
91828269	14.808929 23.341122 4.9016795 -9.887323 2.5125194 -28.167118 -7.981593 14.876637 7.6910014 21.03534 21.917429 -18.5329 -4.156576 16.392172 6.601407 -9.09165 14.298677 -4.3778825 -36.573566 17.393341 -28.265757 -24.52995 -27.021704 -15.750792 -25.950136 10.044489 6.2007866 31.134693 -8.158451 -19.974342 0.19328453 1.3852698 0.14953688 20.531448 28.935333 6.0036907 2.2587547 21.08854 -5.5193124 5.2426796 -19.30765 1.1985976 7.159248 -7.333981 -17.781075 -1.2077508 11.925735 -1.9933002 -6.176244 11.950198 26.10347 -5.5075893 17.908443 7.4392757 20.687016 1.2630727 4.310194 5.020148 -10.617037 -11.343354 12.355057 -18.27561 6.4069033 21.806417 -7.263644 -3.3298802 10.36714 5.7769494 8.066315 -2.6461153 -5.5382724 10.378669 -23.70848 6.1640286 2.2578206 -4.0123997 -20.313175 14.896165 9.259234 8.977788 -11.314485 -12.304133 -2.974611 13.95927 5.274309 -10.353929 17.967754 4.016348 26.243864 -12.635183 0.785994 -3.187336 1.9016662 5.3849225 -10.96502 5.989954 12.736743 -0.92801523 1.1700186 1.3994706 10.41067 -0.048174247 -18.535025 -0.16876563 3.8811963 1.010864 -8.187804 -9.56528 0.7785648 28.923563 -26.327436 -2.4026117 -4.233176 -1.6851437 21.987648 -6.1296606 -3.2891583 -1.0932482 19.095924 19.281477 21.392681 0.071684435 -28.121843 -2.6383898 17.345047 -31.60906 36.524307 18.568665 -7.2898755 26.827644 15.5683365 1.9527348 -25.711166 19.240028 29.877245 3.4293716 14.249571 3.4109507 32.399155 20.865236 -6.3194747 -4.8365746 5.6252713 20.661467 24.794373 -24.071129 -9.921452 31.018667 -25.615639 3.2038767 10.435089 0.15369758 -26.577251 3.4586244 0.42039728 1.4473383 22.596766 23.30347 26.775764 -12.942801 -19.776102 3.723223 -26.284473 -14.492639 -3.825036 -15.144208 33.876667 12.207111 -21.812012 -4.34926 4.237624 14.327742 11.8844795 -5.797861 -1.6450719 -10.225547 21.524109 18.575289 -0.9665558 -3.4949064 -1.0435257 6.259136 -12.336674 -2.5770538 16.139465 0.7398348 -2.1453633 -4.9194765 6.636396 3.1987534 21.346878 18.98792 7.1687984 -10.348374 -5.453727 7.32898 7.992413 -2.7622852 -0.49938542 2.074786 -4.2464147 -8.388558 17.195465 23.85555 7.9019456 10.148719 5.494584 -2.677904 14.534135 19.139055 2.8403516 -0.05838862 -6.987526 -1.6395497 0.26649776 14.021113 -2.0863702 2.4950955 10.6536255 0.56745887 3.2429554 -15.124247 -12.115853 6.9692307 -13.167997 -18.014412 -8.391229 0.49680722 0.106019706 4.8386865 -3.0253606 10.1712055 -1.0596089 -5.8480124 4.3797803 5.2914085 21.714666 -3.6007557 -0.9175188 -12.098318 1.4493871 -1.635368 -4.921488 -4.861602 6.9652205 -1.3890148 1.3426554 -0.7608226 -5.6138177 -6.9667134 16.7495 8.036959 4.3633876 3.7063599 -3.0086234 17.182276 9.850703 -22.59674 -4.201417 -0.9267211 -6.9773855 -5.2350783 -6.857417 -2.8020449 2.0212486 -7.274758 6.7959633 1.1467689 15.331235 -6.77203 -2.7822833 4.4230757 10.199316 4.0622025 30.749607 2.8943381 -1.568315 -16.393307 -2.305888 -3.5353315 -4.921605 -11.052844 -7.276937 0.73751247 13.225195 -17.212671 -13.183561 -10.465832 17.228582 -1.4820191 18.199642 -1.2271938 25.916258 -6.8036413 0.017111555 -27.321455 -2.7040584 6.2311473 7.449834 12.096758	Lithocholyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of lithocholyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is an acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a lithocholyl-CoA.
19241	-0.96307427 2.8660152 -0.76786745 -2.3294208 2.704404 -4.6277494 -4.400552 2.8896024 -4.4676733 2.7654366 5.022675 -3.6451774 0.4467302 1.2418542 2.5932076 -3.6511292 -0.4438773 0.26410764 -5.7792006 2.2199535 -5.0266113 -0.9578592 0.43690696 -4.658961 0.32849506 -0.1549842 0.42382234 3.26713 -3.534104 -3.6878557 -1.98346 -1.7212567 -0.522758 3.5609841 -0.22617303 4.14809 0.890985 3.6689103 -0.5513365 1.1554338 -1.9139552 -0.54039884 2.097754 -0.036354557 -4.8702774 -1.1122482 4.443273 -1.9482492 -1.6567365 3.7465012 3.755989 2.4572914 3.0116012 2.4100451 -1.6340402 -0.77870125 -1.1670414 -1.4735377 -3.3509476 -1.4711695 1.4894127 -0.8312577 1.434231 1.6892142 -1.1221728 1.852643 -0.39309335 -0.15445587 -0.112309895 1.3462914 0.5206349 -0.026598185 -1.9353817 1.4556222 -1.2166123 -0.9408765 -2.5167754 4.248015 3.429687 4.4846735 0.7795326 -1.8685774 0.042678043 2.6619866 -1.6677108 -1.0236564 -0.36701652 -0.32240158 5.859028 -0.9708386 0.277373 -2.2893422 -0.7506574 1.7516265 0.5411991 1.0002832 2.0644822 -1.5808876 -2.464054 2.2891128 -3.2670515 0.755948 -3.6355462 0.57929456 0.20881014 1.0830503 -0.30013192 -2.7480118 1.3532555 2.8235662 -5.358384 -1.660851 -2.717177 -2.6933568 2.1530538 -0.75269264 2.2645357 2.455414 -0.818537 6.1446233 3.034949 -0.49019557 -3.2015378 -2.7236445 4.9295387 -4.0678616 3.9102967 2.0934784 1.4137748 2.5430667 5.5601497 -1.5474557 -3.1812406 3.2338135 2.5213935 0.23706625 0.25879884 -3.3834562 1.8446558 2.825913 -2.480702 -0.35657895 -0.039496943 1.7587229 7.3595543 -4.1009774 -2.5147882 3.0909827 -3.599699 0.53656185 5.9827685 -4.285497 -3.3442972 0.94454825 -1.817973 -0.41554466 2.01102 0.15541095 3.0602028 -3.52959 -1.809242 -1.0075542 -4.973364 -0.9347189 4.262918 -1.5586238 5.241202 2.6299818 -3.7936444 -1.3359399 1.7970052 0.72630197 2.8384347 0.4156379 1.4011666 -1.1914748 5.5198936 2.3118334 -5.5686965 -3.5697277 4.2818375 2.5885563 -2.7266047 0.7779721 3.354502 3.177834 -2.7245817 1.6623454 -0.19247413 1.1347622 4.035398 1.9464878 0.36611474 -0.48642105 -2.1715097 -2.2200716 2.89223 1.2979802 -0.02229857 -0.6384847 -1.126728 -7.6485047 2.3924358 3.9169192 0.3592087 1.0986533 1.041407 -0.48888963 3.3473969 3.6813445 -2.7423007 3.470085 1.1481646 0.07584738 2.8610723 1.092903 -2.387321 -0.22193566 -0.9348811 -2.0860472 -0.6590769 -2.4039886 -4.8962684 -0.01701203 -4.928195 -0.32248214 2.067634 0.3339313 0.99920803 0.1794335 -0.13322872 5.5587254 0.111464836 -1.1954484 -0.531703 0.80900866 1.1114256 0.32472804 -0.8340992 -0.48334202 0.10520205 -1.6670009 -0.58887994 -0.119589105 -1.168675 -0.3519289 4.4574723 -2.2053394 -3.413732 2.11738 1.3975823 3.6544895 2.819458 -0.9042642 -3.7199624 -1.2607629 2.7476296 -1.925423 -0.5049128 -3.6185381 0.9443269 -2.1051433 -2.4159873 1.1609825 -0.9170152 -1.8568606 -0.6571892 1.3137652 1.667045 3.0543132 1.0389552 -2.360194 1.7381196 5.072514 5.521672 -1.8555744 0.65603334 1.5671259 2.9204721 -1.3243566 -4.5597444 -3.7036362 -2.4598486 4.3906875 5.4469743 -1.1046487 4.568641 -1.0697538 4.1837144 0.23504943 4.874419 -0.0899575 4.0918922 -1.3493285 1.0878711 -3.2058525 0.45953363 1.2385063 1.6255233 2.5899127	N-butylbenzenesulfonamide is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.
131708338	14.362969 23.72305 3.571396 -9.351224 2.0740635 -27.327496 -8.192415 14.510045 7.6404233 20.434359 21.784317 -18.373112 -3.7757537 17.258095 5.9907002 -9.829582 14.439768 -3.396415 -35.71658 17.040573 -28.363493 -24.237211 -27.236698 -15.451403 -25.01096 9.69143 5.4650807 31.295439 -8.430812 -19.542763 0.10778117 0.63492477 0.8080572 20.525164 28.085892 6.465481 2.666073 20.463114 -5.932492 5.179426 -18.306194 1.462248 7.449813 -8.180699 -17.851713 -1.8210948 12.33007 -2.7266254 -6.514491 10.782106 26.166565 -5.16672 17.255644 8.43885 19.454527 1.7231765 4.6873903 3.7622721 -10.549867 -10.969656 11.2354765 -17.296032 5.8528347 20.468834 -6.782306 -2.9600556 10.702011 6.164681 8.229604 -1.8259549 -4.891429 10.09081 -22.540161 4.9839325 2.9992318 -3.854966 -19.777351 15.237042 10.320674 9.720151 -10.87808 -12.677914 -2.7808704 13.947774 5.1136203 -9.828675 16.608644 4.272172 26.676428 -13.567647 0.48077047 -3.3304214 1.736317 5.156772 -11.575404 6.4371233 12.355213 -0.8619573 1.1459411 1.8667507 9.407022 -0.92382693 -18.426916 -0.35723206 3.262339 0.8204846 -7.6623297 -10.2008915 0.89986837 28.76487 -26.139948 -3.0193996 -5.45203 -1.656837 21.46968 -5.1469603 -3.059719 -1.9078782 18.660715 19.584393 21.120377 0.14096077 -27.697927 -3.415014 17.906153 -31.41971 36.69427 18.658533 -6.277658 27.469908 16.208843 1.3633578 -25.227741 18.336184 30.327154 3.857248 14.176372 4.389171 32.06162 21.198128 -5.8759327 -5.488453 5.181411 21.699465 23.625729 -23.847761 -9.516968 30.170187 -24.667255 2.5194595 9.941929 -0.70815426 -26.96001 3.3861017 0.038938448 0.90491295 21.894537 22.308018 25.589275 -13.07757 -18.954782 4.4326797 -26.636023 -14.833571 -3.430354 -15.583772 32.636078 11.914627 -21.362911 -4.2524376 4.073189 14.018432 11.8310175 -5.8917456 -1.6747388 -10.566399 20.662523 17.770859 -0.87377554 -3.0694482 0.07761635 6.1721416 -12.50938 -3.0944178 16.336838 0.9796737 -2.8286927 -3.0885313 6.568271 3.1746306 20.712858 18.77767 7.6766887 -10.218108 -6.229705 6.4410157 8.361264 -2.7832584 -0.9475775 1.4760907 -5.0690565 -9.630593 17.217365 24.321087 7.819795 10.758871 5.830656 -2.9798656 14.614089 18.581558 2.434085 0.08463958 -5.841099 -1.5531769 0.8478735 13.450509 -2.2663157 2.198524 10.44559 1.4429216 3.3615239 -14.960472 -12.691992 6.943352 -13.806294 -17.705246 -6.763597 0.16351686 -0.3445177 3.6650763 -2.794065 10.605842 -0.7406299 -6.7351937 4.503857 5.277259 21.167475 -3.579634 -0.27664465 -11.924695 1.9663846 -2.5515397 -5.941467 -5.118934 6.536205 -1.927779 2.4252226 -0.20984523 -5.1204433 -6.7171984 16.735018 8.373122 4.864088 3.165272 -3.9130163 16.16814 10.612316 -21.985397 -3.333942 -1.6160319 -6.7349916 -5.5705566 -7.2127314 -2.3407154 1.0106404 -7.519768 6.4736643 1.3653475 14.930954 -6.711296 -2.0118976 4.483235 10.503489 5.8124013 30.012667 1.892388 -1.1878867 -15.485195 -3.0572045 -4.216216 -6.7947903 -11.1798935 -8.34461 1.5250479 13.758991 -16.846138 -12.821602 -9.850697 17.658085 -1.2078477 18.640911 -0.7484387 25.466618 -6.778696 -0.06546426 -26.841164 -2.2110002 5.759382 6.7051272 12.062651	3-oxo bile acid CoA thioester(4-) is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3.
10079485	9.104561 12.045764 -0.9141154 -7.37255 -12.597625 -21.623352 -7.030035 -3.6468189 11.306324 16.019403 15.619368 -9.287416 -6.95136 25.971924 10.021028 0.03766887 21.255302 -9.701568 -36.5605 20.262375 -11.106453 -26.400093 -19.774412 -1.0989932 -23.266104 -0.2151479 -1.3390559 30.719677 -0.41465166 -14.109542 6.119291 -1.5600246 -3.507947 16.659615 31.715778 -1.5839045 -8.285382 18.31824 -7.5601573 -3.9134498 -14.429046 16.376394 11.227137 -7.6740685 0.8897166 -9.06884 1.9111863 -1.9703 -0.9173635 21.824213 14.663668 -19.10248 13.07721 -1.0676425 17.80623 12.630866 -9.909708 15.65465 -12.570612 -1.7238599 12.587438 -12.34033 -6.615216 33.058918 -12.532625 -6.0099816 8.361249 10.970354 7.4571 -9.471376 -10.088308 6.0548854 -23.54393 5.88151 5.1367927 -8.808812 -24.936872 25.787004 6.285019 16.204681 -19.62278 -5.1968875 -2.5462756 15.290122 6.8143167 -16.262125 7.7489405 -9.304679 28.178976 -10.486099 -0.29065436 2.4689689 -4.6229186 7.247119 -7.6718836 7.8173833 5.917116 3.102892 0.3765934 -10.372582 11.090044 -19.452986 -19.430172 -1.1596733 15.064704 12.429761 -9.196225 -24.039383 -10.0147 19.473597 -16.321814 6.741077 3.270688 -2.5928743 23.273445 -12.375812 -1.3088754 4.50746 14.694404 11.668314 8.716865 8.502388 -12.062262 -3.424808 17.679768 -38.1776 31.121628 9.327638 -16.81165 16.557388 4.5231795 3.521318 -30.277273 23.63761 27.92273 9.51428 9.85996 4.3123174 22.597794 24.721874 -12.441564 -0.6692333 -6.0888443 4.0180283 17.161045 -16.901266 -15.03462 20.44382 -15.330353 1.6277552 -1.560116 4.61451 -18.899061 5.9372845 4.2389054 4.68013 20.301735 15.554361 22.885206 -11.112879 -28.10972 1.9473276 -14.456037 -3.900217 -8.967295 -3.144978 37.293762 17.83846 -26.547438 -4.973813 12.783147 21.021626 3.2641068 4.895451 -8.375071 -4.0105014 11.204239 23.104954 -5.1179075 0.34077185 -12.808155 8.428007 -19.416697 0.90096253 5.5743666 -6.3049345 -9.647131 -1.1193384 4.2855296 1.8744537 10.165558 11.682607 7.1255774 -2.4839706 10.895588 3.5389252 12.703274 -4.541719 4.4435363 11.834611 5.1332183 2.3522573 11.530401 25.000696 13.664129 6.7160263 6.082177 1.0522397 4.1760235 15.452512 1.6607668 -9.290018 -15.645594 -14.800425 -2.692331 9.896874 4.388524 -2.2322128 1.4095988 1.2984957 3.6192787 -7.5053806 -3.9153478 7.856959 -6.4142213 -16.346687 -12.997132 7.024473 7.9411955 10.369555 6.812005 4.8993716 6.9461694 -4.5309443 1.4447267 7.4293075 9.437691 -3.1624346 -17.843304 -18.88452 -8.75909 0.9599264 -4.4376936 1.6072886 -0.95113975 -2.188489 -0.31283376 -1.1365143 -6.590715 -14.976162 4.6337557 3.0036376 -4.3422055 4.2343745 5.53526 13.963374 2.7572026 -16.374632 2.680872 7.8937373 -18.462194 -2.0929174 -9.944155 -2.8667147 -4.1414576 -6.8429894 4.370775 1.6957064 13.287032 -4.2286844 2.5215316 -8.46616 -0.6365552 9.467331 21.434881 1.7589049 -0.6888677 -3.5777879 2.6233692 -1.8091632 -17.489098 -8.609562 -4.150484 10.519517 5.030912 -18.803942 -15.786124 -5.3959985 18.87002 6.1089277 6.731177 -9.902653 32.588497 -2.032421 -5.7590103 -28.624035 -3.5909956 -6.1152387 7.627783 13.109828	Otophylloside B is a steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has a role as a plant metabolite and an anticonvulsant. It is an 8-hydroxy steroid, a 14beta-hydroxy steroid, a 17beta-hydroxy steroid, a steroid saponin, a trisaccharide derivative and a tertiary alpha-hydroxy ketone.
86583446	2.1050756 2.5067425 0.27614763 -6.618219 1.6053951 -3.4379416 -3.1981049 7.125422 -3.6053689 2.4074428 6.1544504 -10.179802 2.0037897 3.74501 0.61794627 -4.5359764 1.2024547 4.65363 -11.263591 0.011771999 -5.4110317 -5.3674965 0.8932793 -12.702655 -1.0014944 6.3295536 -0.21097164 9.75514 -6.4862695 -4.9163704 0.77315646 -3.96706 1.367735 6.536784 5.4829307 6.926025 -4.402364 12.773784 -1.9305651 4.6847844 -1.7264887 -8.099386 -0.23942383 -5.3530025 -6.744768 -0.9364644 1.0419621 0.939801 1.6875733 7.836133 7.3703575 2.8252776 5.3351793 7.016674 2.3705554 -5.501522 -0.5019586 -4.2603426 0.43405843 -2.3273575 -2.7633133 -10.231451 -0.29969797 10.591484 5.920818 -0.06354001 -1.0541928 1.0985011 2.2309127 -0.8367961 1.1191686 -4.178429 -3.477529 4.706119 -2.4790344 -1.8805023 -1.7653675 8.974319 4.234814 3.5161717 -5.266397 -3.1796396 1.8378774 5.857326 2.0768952 -0.38266775 2.8036084 1.1129857 12.519733 -6.497694 0.97474575 4.6390667 5.19324 -2.2424045 1.2743052 -0.37580413 1.8713955 1.0401824 3.7006655 7.288771 3.6964166 0.48055077 -6.128123 -0.5838411 -6.1228127 5.928418 2.861327 0.083819196 4.6912537 5.581544 -5.315793 5.815136 -7.109998 -1.6937225 3.1623383 -2.529726 -0.29752663 1.4787067 6.144982 10.604118 11.623287 3.938785 -7.8616133 -2.5749822 5.356059 -14.508691 6.8023915 8.386385 0.33826184 5.832715 10.596059 -5.8629503 -5.6549225 2.7210343 9.539633 0.19349752 3.9605904 2.62968 11.776758 3.2761307 -7.382824 0.2825638 -1.7735294 5.4726453 11.6162405 -13.83645 -5.0465627 9.173798 -8.7343235 0.6736759 5.0935497 -1.2606975 -10.631897 3.474572 -6.6045027 3.554956 6.3448453 9.028641 10.701024 -3.0884864 -7.7597694 2.5972264 -5.2962418 -8.119001 9.849384 0.8806083 6.7374983 10.431618 -3.8488595 4.5261264 3.3844101 8.621896 0.76648813 0.23665322 -2.3649411 -1.4133741 12.408882 4.020958 -11.290473 -8.927335 2.7419043 0.42763972 -6.874115 -0.4463976 6.4449573 3.0543725 -4.052386 2.3608065 5.146437 8.306873 3.7026677 10.363984 -3.235125 0.012063861 -2.655771 0.40502998 0.27182308 4.1986794 3.9847343 0.6240201 -6.2717524 -3.3803258 3.0132248 4.1348977 -1.0480833 -6.8389482 0.18769547 -1.3360922 1.814107 0.69461864 -4.6595106 1.733591 5.6738043 -7.5095763 0.8526826 -1.5840707 -5.9009986 1.0978564 5.8530474 -4.597509 -3.1250548 1.0921 -6.6861296 2.7623544 -16.908585 0.8473915 -0.38069147 -2.175274 -4.3469014 2.533329 1.5678351 5.298124 -2.607071 -4.7738533 -1.1347401 0.054234255 8.631832 1.5740056 -2.2464547 0.6644325 -0.28297657 -5.5939255 0.2119116 -1.9614573 3.265245 2.976827 5.056263 -1.91822 -4.637922 5.8939886 4.9596596 0.66094804 0.67725945 1.5118095 -0.6394559 -2.8272467 5.7120385 -8.163296 -5.9519153 -7.090147 1.6096486 -5.9130287 -2.547348 -0.9622653 1.5808978 0.61104906 -0.1662511 -6.5325713 5.9502554 0.8272185 -2.8336213 -4.947704 1.6776009 5.350836 2.3610792 6.832299 -1.8701442 -1.0425923 7.1750555 -4.6654015 -8.23163 -3.7773097 -5.166501 0.10697101 9.0559 1.8729296 2.3325999 -0.21159995 7.92764 5.535903 6.28976 3.103246 6.7890034 -0.8021432 3.7295277 -7.5405498 5.962517 -1.522664 2.7439725 5.481605	4-hydroxy-5-methyl-6-heptadecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4, 5 and 6 of 2H-pyran-2-one are replaced by hydroxy, methyl and heptadecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.
157288	-0.68552196 5.7416883 -1.9960387 -3.7982063 0.5272683 -6.7234373 -6.5220275 3.1018565 -6.896064 3.9497437 7.579507 -6.051898 4.2301555 7.597091 4.8477426 -1.000512 3.0923736 0.79051316 -8.751936 4.6710286 -4.7149353 -2.8325934 0.11755518 -7.447664 -0.37719986 -1.1734643 0.85016006 8.0975895 -3.1411245 -3.3218913 -1.092633 -2.3741136 1.5283349 2.4373293 2.4545655 3.3799427 2.9851403 1.6732748 -0.6903304 0.13720798 -1.732174 0.53165317 3.0418844 -2.9352682 -1.1251093 -2.3299456 6.4092107 -3.2158422 -1.707017 2.960077 6.5376606 1.9346789 1.4883953 1.8212739 -3.1949244 0.16734156 -4.9595656 -2.6065767 -1.0895346 -0.19838326 -3.2018344 -0.14020982 -1.4701817 2.413054 0.40584826 1.9418383 -0.54520226 -1.3068045 -0.16672173 -0.50180644 2.5979047 2.6858902 -0.8170556 1.8404515 -2.4988208 -1.9270161 -6.4276576 7.6948223 6.129696 6.6222715 1.481656 -2.573251 1.5489857 0.5755641 -1.2911458 -2.157071 -0.64142823 -3.0357099 7.7072973 -2.6781502 -0.67994756 -6.1870794 0.60433435 1.1340952 0.59600866 -0.055045746 -0.13483195 -1.0463446 -7.9388456 0.40067464 0.817052 -3.6165898 -5.4662905 -2.7370539 3.1278434 2.4754655 -1.3206052 -3.6610322 2.2310088 0.08228114 -3.4953601 -4.6776543 -5.249183 -2.796752 4.068749 -3.1455472 2.1720726 0.5429166 1.108363 5.75908 1.5187576 -0.530635 -3.1795976 -1.7524352 7.716116 -6.6472645 2.0026865 6.382942 -1.4537972 -0.23580247 3.4321048 -0.9264015 -6.7009125 -1.6214528 4.2913795 1.6498026 -2.4841518 -5.243946 2.6024568 2.387884 -1.2985903 0.89735836 1.4583728 3.830601 9.413236 -6.9618425 -1.4540273 1.7707983 -6.1524105 1.1894594 6.310637 -5.2945333 -10.854711 3.584618 -1.0134358 0.3422162 0.45579562 1.9709557 1.0677543 -6.7002654 0.05471061 0.9881724 -0.11503652 -2.983692 5.614148 -0.51608413 7.9010277 3.9297357 -1.3831795 -3.3476717 -1.8770802 1.2029 3.8420508 -0.8459564 1.9709147 -2.053144 5.382849 -2.4848385 -4.6490183 0.9708806 6.553368 -0.92748165 -6.4244533 -2.118084 4.4871483 0.07213808 -8.065748 -0.3931867 -1.278073 1.2950578 7.630464 -0.14232637 0.07865143 -2.0922885 -3.8139567 0.68394125 6.619238 -0.424563 1.1723773 -0.555649 1.8103609 -7.842702 2.6866903 1.4866558 1.1656593 -1.5132225 0.11415446 -4.2047644 7.070306 1.2340772 -0.3835539 6.430958 2.502283 -0.7256486 4.116868 0.45447278 -1.6225361 0.861171 0.3099481 -3.6382728 2.0950065 -5.295599 -5.8479896 -1.8309888 -8.49139 2.2368433 3.4650958 -1.3249437 -0.916047 -0.9021957 3.0454717 8.329976 3.7374973 -3.1151857 -1.935674 -1.3364187 -2.791896 0.1423578 -0.42839235 -3.6087923 -0.3782864 -3.7178128 -0.24278805 -1.5066125 -0.19688591 -0.7571443 0.062256213 -0.8416477 -4.508053 3.6907778 1.1087326 6.757798 2.0031178 0.7965572 -2.0545604 -1.2847795 4.513312 -3.1966243 -1.7573628 -5.1783156 -0.3889687 -2.5462115 -6.5073295 0.37680432 -6.7198887 -0.045139603 1.3646984 0.66219723 1.8593161 3.5986812 -0.04443337 -2.0780041 -1.3377753 6.721055 6.3038483 -3.0304668 4.255684 7.5850744 2.1994817 -1.5698097 -8.188241 -5.689347 -4.9116135 7.4810038 3.8698864 -2.4863591 2.4135993 -0.81861615 5.1136017 2.2440798 0.7830682 1.843484 5.487889 -0.9513801 0.9897811 -2.7773373 2.5250983 -0.6407762 0.6444375 2.7834713	1,3-bis(p-hydroxyphenyl)pentane-1,4-diene is a norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol. It has a role as a plant metabolite. It is a norlignan, a polyphenol and an olefinic compound.
11648	-0.5802207 -0.22261399 -0.8084848 0.16152588 -0.8195059 0.4073997 0.5450902 -0.044879757 -0.68893445 0.28277904 0.5769724 -1.2733909 0.3978303 0.7550384 0.3422622 -0.5768068 -0.16480899 -0.32232994 -1.2517962 0.9330381 -1.144664 -0.30669174 -0.94926804 -0.3455816 -0.79307324 0.45474008 -0.5073798 0.6864344 -0.061590347 -1.1941359 -0.030014448 -0.21300027 0.12630025 1.2080148 1.3503994 -0.06898841 -0.3615934 0.31309587 0.74007195 0.1870375 -0.08188549 -0.069645226 -0.55746824 -0.02938795 -0.97520745 0.24428207 0.56628466 -0.15841825 -0.18572597 0.721144 0.54005605 -0.25095037 -0.040495448 0.36584142 0.6831548 0.3197536 0.25676706 -0.1678713 -0.36927217 -0.5976034 -0.3209709 -0.49658203 1.1507081 1.3787837 -0.8986082 0.42976612 0.20814289 0.4112975 -0.69968367 -0.054086577 -0.026419714 0.85457146 -1.334747 -0.42617702 -0.17680468 0.2912984 -0.48305666 -0.35244542 -0.22323728 0.39929157 -0.43871626 0.32595617 -0.37241477 1.3455584 0.19495842 -0.3829369 0.56675994 -0.48173058 0.6869167 0.023630075 -0.38787648 -0.26883453 0.058026988 0.07822569 -0.14766078 0.42562175 0.5226299 -0.062538445 -0.005099267 -0.20757368 0.8539108 0.018667415 -0.042466663 0.12463627 -0.20420511 -0.307883 0.43535775 0.51955724 -0.19616164 0.97637224 -0.30994064 -0.23232634 -1.040474 -0.53223705 -0.5464829 0.06943916 0.46368706 0.036843263 0.54220873 0.63656884 -0.14217122 0.00857541 -0.04371775 0.5753582 -0.27097556 -0.61025447 1.1537789 0.68584996 0.2778071 0.4188912 1.1200831 -0.42435402 -0.83980906 0.18220504 -0.022143215 -0.5273768 0.045136888 0.28184518 1.3776355 0.11572164 -0.47701 0.35313365 0.5473987 0.5621008 0.9395131 -1.1630508 -0.6960039 0.73111296 -0.9995922 0.12326273 -0.50796 -0.3218853 -1.3142623 0.35344762 0.03935327 -0.3082719 0.1762782 0.7299367 0.30843934 -0.3131479 0.07645619 0.30068097 -0.4119601 -0.38640472 0.080588154 -0.86766195 0.9897102 0.99304295 -0.23573157 0.19671102 -0.2346189 0.6482175 -0.18706413 0.27204353 0.10094158 -0.5827074 1.1909407 0.54322636 -0.3017086 -1.1861453 0.56844693 -0.11094102 0.14662206 -0.25547734 0.8511207 0.19607419 -1.4106789 0.25112236 0.51497906 0.28594196 1.3568377 1.2172242 -0.034959834 -0.92690986 0.2660159 -0.12843895 -0.061271846 0.061375972 0.8300026 -0.06015733 0.072855435 0.10426466 0.9465244 0.24771455 -0.44217923 -0.23751667 -0.14592747 -0.16444819 0.3339229 0.3395428 0.23472628 0.5983539 0.23825857 0.24950108 0.89951754 0.75670195 -0.55946624 0.96008426 0.29646975 0.38672584 0.0787264 -0.19267786 -0.13358168 -0.056055006 -1.3365644 0.3347434 -0.5871775 -0.76113904 -0.68581 0.78717786 0.01205381 0.96058285 -0.4999308 -0.9299477 0.9904856 0.37777853 -0.1353386 0.001584108 0.21723016 -0.28823835 0.29002327 -0.18949647 0.40780485 0.02503489 -0.6027548 -0.32048315 0.122213766 -0.3690411 -1.0086079 -0.13888246 0.11597854 0.41880032 0.75675285 1.0915569 0.121437654 0.34331948 0.3342239 -0.7092781 -0.0213691 -0.21939766 -0.32470176 -0.10046453 -0.83657783 -0.38187546 0.34617892 0.24488546 1.2527182 0.19073614 0.9786976 -0.25690737 -0.5523061 0.056497216 0.45718288 0.2906045 0.5134087 -1.3242227 0.2663385 0.78150487 -0.0152594745 -0.5543574 -0.56643766 -0.20503825 -0.98872596 0.58764184 1.152491 -0.17991737 -0.38865048 0.28105274 0.21422483 0.054413095 1.3684781 -0.28996632 0.13259232 -1.0414634 -0.5391018 -0.7478308 -0.58121604 0.7169323 0.29974216 -0.2754935	Dimethylselenide is an organoselenium compound of two methyl groups covalently bound to a selenium. It has a role as a plant metabolite and a bacterial xenobiotic metabolite.
122357	0.3603656 6.9658093 -0.09838168 -0.65008473 -1.1630208 -6.522351 -0.9317024 2.8823168 -0.6148734 2.2631543 4.757222 -3.5426602 -0.80924934 3.0571022 0.45311144 -0.6541046 1.1824574 0.23346947 -8.804296 3.712005 -4.498633 -4.2900043 -3.752068 -1.9402869 -4.7069387 1.1876462 0.8066433 3.356853 -1.9716408 -3.0257437 -0.15001054 -0.96189135 -0.40098777 3.0330143 5.350285 3.6579523 0.5497013 3.089238 -1.8872817 0.105023086 -2.3468907 -0.19607079 -1.994528 -2.1829677 -4.320013 1.6241376 2.0551062 0.47696298 -1.6429583 2.2512748 4.7853813 0.7670534 2.4657028 1.8108113 3.8357499 -0.35772598 -0.097562626 1.1658196 -2.7479029 -3.158588 0.81327087 -3.9485188 3.8934455 5.302398 -1.5065979 1.0178537 2.2328963 0.009342104 1.6684599 -0.28304568 1.3053689 3.5649397 -3.9389105 1.8130833 -0.7932515 1.1764421 -3.9100132 2.6966755 0.64555645 2.7907069 -2.08035 -2.4313917 0.12629864 1.0676746 -0.34402832 -2.3947535 3.3709793 1.661507 4.8132353 -1.0800682 -0.9599823 -1.654973 1.3454133 -0.30509824 -0.72637224 2.4072335 2.8206668 -0.8071389 0.4344281 0.35589683 3.910115 1.7266597 -3.906343 -2.9401557 -0.6882815 -2.2861648 -1.1992882 1.9979515 1.8093239 1.7366303 -3.4336128 -2.8866494 -2.6393168 -0.25288236 2.7130415 -0.68843 -2.8056836 0.87229186 2.3958335 2.6145086 3.3212936 1.9068458 -6.2987776 0.48562878 1.746432 -3.4555566 5.034265 5.3034477 -2.2207828 2.3735175 2.8923447 1.9597116 -3.4845822 2.5197048 5.7757597 -1.8951869 2.1253786 -0.69786626 6.393426 1.6783841 -0.37579283 -0.43309516 0.0007840395 3.3948054 5.9489036 -5.374872 -0.8800261 4.9910383 -3.2774572 0.62050366 3.1236112 0.2770183 -6.351337 0.41055402 0.25564745 2.0959952 4.1550293 4.6131024 5.392538 -1.9175651 -3.4456353 1.7808195 -2.9469092 -1.9348273 2.3646472 -0.97645456 6.1241946 0.29888 -2.1151984 0.53555286 1.38621 5.7121553 2.168376 -2.4499435 -2.2547257 -0.115892395 6.971446 3.0421307 -0.006414205 -3.1818652 -1.6637392 -0.627024 -4.017304 0.60896254 3.0746667 0.71134865 1.4452493 -1.2845439 2.3089762 0.46629834 2.4869757 4.6897364 2.0279467 -2.1338003 0.31049454 2.6849818 2.372059 0.43807113 -1.9292474 -1.0168462 -2.4533236 -0.27942076 3.7379653 2.0032327 3.5378535 1.3747146 -1.0089555 0.3647852 2.9194176 2.2386017 2.3119774 -0.22221053 -0.1735324 -0.3453204 -1.0403957 1.036582 -0.3555885 1.7232198 4.8299446 -1.5598127 -2.818395 -0.033573963 -0.17303343 2.5908725 -2.8586292 -1.3990979 -2.8117344 1.1954535 -2.3170886 2.0367203 0.10759643 2.0906754 -1.2727231 0.7163274 0.98697305 -3.0218291 2.5074413 -1.457273 -3.2100763 -2.6127627 -0.45239258 -0.43517697 0.8914467 -2.2157536 5.1250343 0.9585602 -3.3736448 -1.2618884 0.27167055 1.7921313 2.3636456 1.021976 0.95502764 2.5723343 0.40453613 -0.76495016 0.92811435 -3.4503171 -1.2974069 1.825397 0.79456306 -2.0171468 -0.04961285 -1.2462863 1.3970428 -0.25515613 3.4444723 -0.7210696 2.439127 -2.7832866 0.7736857 0.6102932 -1.034915 -3.278411 4.7511716 5.9970913 -0.8191795 -3.9957812 1.5860686 0.8612862 0.389283 -0.560474 -2.0190978 1.3738348 4.483905 -2.193044 -0.3720845 -0.17221509 3.2851307 0.98969746 1.9239717 -2.389117 3.7409582 -3.7631242 -0.39739594 -1.848536 -3.5546098 1.3527774 2.9283624 1.9738536	D-erythrose 4-phosphate is an erythrose phosphate that is D-erythrose carrying a phosphate group at position 4. It is an intermediate in the pentose phosphate pathway and Calvin cycle. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a D-erythrose. It is a conjugate acid of a D-erythrose 4-phosphate(2-).
9898792	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Silicon-29 atom is the stable isotope of silicon with relative atomic mass 28.9764947, 4.683 atom percent natural abundancy, and nuclear spin (1)/2.
134018	-0.18042658 5.2852864 -4.332986 -3.4284766 -0.8738843 -3.7693446 -6.912494 1.5738531 -1.5821123 1.3411626 3.7196307 -6.9337783 1.5919001 8.250024 1.1140184 -3.1099968 2.989783 0.46422708 -10.947986 4.7083483 -1.6387812 -1.7050118 -0.8214826 -6.397958 -2.554942 -0.96027607 -1.0340505 6.6405606 -3.448637 -4.916936 1.9840705 1.1040287 1.2550437 6.845095 3.8268077 4.7323823 0.37134013 2.4166346 0.25518999 -2.128877 -0.5804347 2.4759538 -1.1048338 -4.5511036 -3.4105146 -1.8050989 7.242715 -3.7319536 0.81941444 1.585476 6.76568 0.5273752 3.1394298 4.825874 -1.5335566 -0.40541884 -0.46647 -4.0157576 -3.3784025 -3.8227174 -1.8787537 -4.403776 0.47923535 6.006941 -2.819536 1.8228151 1.6733148 1.436301 -1.7125717 3.292901 2.509388 3.8986516 -6.2179694 -2.647407 -5.617607 -0.57786524 -6.8778944 5.211733 8.053591 8.333177 0.9934594 -2.4080095 0.15161484 4.952068 -0.99284434 -1.1888695 0.6177845 0.46489933 9.48444 -3.216159 -5.9682384 -6.7357087 -0.8566495 0.36769465 1.0747285 3.3046205 2.3928623 -0.65487546 -3.202662 3.465258 1.5334977 -6.161969 -4.428812 -1.6544945 0.8388293 0.80641603 -0.3038379 -1.94749 -0.86986697 3.3780122 -2.4578745 -2.4734588 -6.2379827 -4.518531 4.08908 -2.4456754 2.2888606 3.3497555 0.47907972 7.0758996 4.6977277 -3.2884166 -3.0341306 0.09432098 5.9393845 -6.725803 9.750484 5.307327 -1.047124 2.9039226 5.8825216 -0.928433 -8.682404 2.1570642 8.262947 1.1386436 -1.2668644 -2.2500806 5.5244956 5.7757483 -4.095839 -1.3415456 -1.1680385 2.954456 8.064027 -8.947976 -4.4483647 4.1111917 -7.57139 1.1552976 4.798565 -4.0384555 -9.325011 3.074004 -0.7081614 -1.4825162 2.5767102 3.139707 1.7422391 -6.61724 -1.4356618 -0.4535973 -4.6469703 -1.8065937 4.811012 -5.045171 8.426411 4.8375206 -0.1811345 -2.1113534 -1.1916722 0.50678873 7.024972 -2.7125652 2.0081244 -3.2055514 5.5058584 2.0209594 -5.307377 -1.7842052 4.8879795 -0.53452384 -2.1668 -2.4807374 4.0320277 0.19414149 -5.197167 4.1964707 0.06481771 1.6651822 8.3929825 0.08209923 -0.5496108 -2.302506 -2.7722125 -4.0021563 0.17792064 -0.41857094 1.2011068 -1.7637019 2.471237 -4.850193 1.0526308 2.557459 -1.1886104 1.6179243 -0.1329636 -2.527481 5.9654427 1.553337 -1.3072643 6.488493 2.2918692 3.2315588 5.8216085 3.7241797 -1.4479665 5.2854185 1.2029792 -1.1488532 2.1557055 -6.48057 -6.3841553 -2.3850799 -8.186405 0.7219114 5.252258 -2.876733 0.28684598 -1.4861188 1.1911231 9.53249 -0.99559754 -4.647157 -0.40398443 0.91331285 -1.483349 0.59386283 0.8474819 -0.5553633 1.5629948 -5.1381526 -1.3387601 -0.56893444 0.18952106 -1.5667729 4.20048 0.5812337 -3.3877583 2.8780963 1.3472104 4.091528 5.967278 0.27388895 -3.6535473 -0.45685506 4.281302 -4.7081203 2.4599328 -6.0355997 -0.84881437 -3.1094515 -6.055617 2.5688848 -3.2952435 0.31984526 0.47802252 2.116929 0.8741913 2.1167111 2.0951862 -0.7508133 2.1664913 8.513172 10.091181 -3.5468583 3.669773 5.47876 0.04399258 -1.5497323 -6.2347975 -5.004742 -4.9861493 5.192728 4.1984224 -1.3782364 2.7241104 -0.56333834 3.1181371 -0.37782905 4.116572 1.5006243 7.253967 -4.1668186 1.0908198 -7.359359 -1.090283 3.641387 1.3430283 3.5864367	Febuxostat is a 1,3-thiazolemonocarboxylic acid that is 4-methyl-1,3-thiazole-5-carboxylic acid which is substituted by a 3-cyano-4-(2-methylpropoxy)phenyl group at position 2. It is an orally-active, potent, and selective xanthine oxidase inhibitor used for the treatment of chronic hyperuricaemia in patients with gout. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an aromatic ether, a nitrile and a 1,3-thiazolemonocarboxylic acid.
122164846	5.197496 9.174173 1.0506402 -6.400162 -5.262627 -8.056316 -4.3780556 4.865633 -8.052235 9.538543 8.580433 -6.2338004 4.5481963 4.235156 2.9235785 -4.3085957 9.271406 4.283023 -15.620197 4.766154 -4.725656 -6.6648674 -1.4502198 -12.41311 -8.60297 5.406749 7.2991943 14.749837 -6.6230235 -6.4945765 -1.8178868 -2.9875305 -1.5185381 6.717994 13.44445 8.010886 1.9139168 6.36059 -1.2788129 5.9647684 1.048056 -5.7605205 1.2727692 0.23192832 -9.002796 4.0971956 0.2924918 1.4382824 -4.0049696 2.8171787 6.7801733 5.4921627 6.65795 4.523078 1.5594822 -1.490539 -2.7134657 2.6168554 2.7389793 -6.2517443 2.2045853 -10.605353 0.85709774 10.657905 1.996987 0.12128056 3.7432702 -0.112398185 4.7288437 -7.764847 6.1816983 1.8133771 -6.985926 3.0420232 -2.371418 3.026518 -5.7994523 7.7171664 3.513344 3.7677994 -5.230245 1.0326108 3.436795 9.499539 1.7041264 -3.7879128 -1.5525149 0.38757566 11.511798 -4.04906 3.0558496 0.99992347 6.5979214 -1.5001111 -0.6208528 2.9259167 -1.2383832 0.314404 -1.7802978 4.051814 5.6721835 1.1841505 -6.4298406 -4.022351 -3.7489886 5.3544016 -5.2619605 6.57133 5.04488 6.692309 -6.4716916 -0.46496505 -11.103952 -6.5270157 -1.2249836 -0.75714886 -7.870159 7.4871783 5.112588 11.182933 10.236005 0.9855652 0.5579236 1.837501 5.1630273 -15.169469 8.815261 12.346154 -6.327837 7.882321 9.111145 -4.3586187 -5.2218113 1.9476753 9.036635 -6.720116 1.9227531 0.8771328 13.591575 1.115155 -4.510696 2.0774431 4.966997 7.753326 10.020222 -16.75416 -5.5910916 8.028378 -7.3871803 -0.44635525 -0.83700556 -4.985708 -10.630743 6.258631 -0.41197664 -0.56245565 -0.15174878 10.271264 13.621755 -1.2874697 -9.135914 8.451517 -0.2783119 -5.807554 5.635382 0.8210958 7.304975 10.215914 -2.3894563 3.9146965 -1.1274948 11.214716 -0.49957615 2.778771 -2.6294122 1.787406 13.591464 5.7888074 -7.4268427 -5.501885 4.4772043 -0.8279956 -10.543646 -0.7259136 6.138883 4.6259923 -4.994021 -1.9110857 3.123961 6.8324203 5.2354856 11.642918 2.1099637 -4.4989595 5.8765907 8.985659 7.503792 1.5049906 6.0152426 1.9111042 1.0734644 1.3905612 2.1912296 -0.5819346 2.2014265 -4.4930687 0.9555604 -6.5150704 6.0911126 -2.3558488 1.8068576 4.400976 5.9740415 -6.9570923 4.2525644 -2.4047687 -1.4211138 -4.9478817 7.9488773 -2.7277336 -1.0457339 6.3843083 -3.9706795 4.584389 -15.212936 1.7477397 -8.549991 3.1206539 -2.0559082 7.1732616 3.7333057 3.2477355 1.4242178 -2.3426056 2.9634247 -3.6740546 5.7976923 -3.40548 -7.488758 -9.944003 -4.502002 -2.4765534 0.7450633 -5.6779227 2.819834 6.9088173 -4.983841 -1.7788304 -6.142955 7.4417615 8.49595 4.505618 1.5873449 5.5243645 0.42668125 -6.1620784 9.030957 -2.8383813 -8.581762 -2.8930814 4.0131664 -4.3471823 -3.06809 -3.7396898 2.3396983 3.560581 10.803469 -3.490234 8.181712 -2.3436716 -4.0977235 -1.8180398 -0.16270953 2.1433978 3.556707 11.389757 -3.0830936 2.542519 4.5205784 -4.741578 -9.535659 5.6325126 -5.3494034 2.011811 7.8603144 2.7339873 -1.5582775 -2.2041318 9.20771 8.071438 7.0154743 1.5863178 6.492014 -2.8981483 -0.14895478 -3.8674145 1.6462934 4.6971927 6.5963335 1.8744413	20,20,20-trihydroxyleukotriene B4 is a leukotriene that is leukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 20,20,20-trihydroxyleukotriene B4(1-).
5282109	-0.010882005 2.3521886 -1.4262745 -3.7530758 -2.689879 -1.6107736 -2.4126256 1.8634344 -2.3956845 4.325131 5.175494 -2.4589279 3.411494 2.807704 1.8971239 -2.9062588 2.5839946 0.3426235 -6.789812 -2.5131035 1.0073419 -2.5003545 -1.8934993 -4.1326437 -2.7785263 -1.8491049 1.3483316 8.364803 -1.8902715 -3.034495 -0.8077184 -0.38519552 0.54257816 0.7465346 5.5691047 3.253477 0.3709428 2.167582 0.7398269 -0.66890514 2.9000354 -1.0857801 -0.26701766 -3.9443603 -3.5058753 1.4207481 0.6736057 0.28588834 -0.6779129 2.5431743 4.241493 -2.1886725 3.9063888 4.000468 2.5510955 -1.013765 -2.0856466 -1.6579118 -1.0095752 -2.9543157 2.2127554 -2.098907 0.39031774 5.621819 -3.0707483 2.7054949 1.9972199 -1.802847 4.2988377 -0.9673663 2.718393 2.4235783 -5.139085 1.5349448 -1.5113871 0.81506574 -4.293093 2.273185 2.090332 -1.8800609 -3.5876698 -0.44612274 -1.2856045 2.1869733 0.9720136 -0.52307594 0.14774795 -1.5594609 3.5374925 -1.0867352 -1.0146043 1.1550503 4.334175 1.328409 -0.6854874 0.09094265 3.0838623 -0.6681808 1.9630815 -1.572486 2.2308755 -1.3104528 -3.3233268 -2.5356576 -2.7877698 1.9923182 -0.77551925 -1.4876996 2.6655533 2.365332 -2.662975 0.4856465 -5.950514 -1.4517317 -1.6369269 -1.8090193 -2.6170433 2.5311308 2.5058343 5.2893634 4.1552615 0.7192754 4.820924 1.1789194 1.4297664 -8.431065 5.1898036 4.578025 -1.0515478 3.75585 2.5200975 -0.84945714 -4.996861 3.3141627 3.946193 -0.5183593 -0.6968963 1.5119733 8.850351 4.8527813 -2.9445257 -0.12856239 -1.1631027 3.5368156 3.335969 -10.887069 -1.2814755 2.0218837 -6.209596 0.4206925 -2.6466167 -0.15225956 -7.20834 2.8980734 3.00192 -0.8947349 2.5853815 5.5862346 7.7528467 -3.1986911 -6.996901 2.4936042 -1.0147862 -4.3789716 1.2544311 -0.055220105 1.0332061 4.9312057 -3.771975 1.0623977 2.6935692 5.993561 -0.683769 1.4629337 -2.9062054 -1.5995517 6.1372805 4.009016 -2.5999515 -2.6539493 -0.050874844 0.049448736 -4.639525 -0.6988443 3.7535298 1.1669276 -2.9813259 0.06975831 -0.112250045 -0.08317738 1.1852704 6.230079 2.978096 -1.9838903 1.190272 0.98026675 3.942589 0.17930803 1.1759236 2.854022 -0.6056562 0.44695297 1.8464571 2.7118814 0.2523894 -0.24175505 1.3728626 -2.355667 1.3101817 0.6095932 -3.3702 1.6628094 0.5852183 -4.6465034 1.9483972 -1.166139 2.3833663 -1.0302663 3.7742994 -0.54452944 0.08412747 4.9710207 -3.3720467 2.1139367 -5.0740833 3.3134055 -1.8459159 1.1018133 -0.68006384 1.3963088 0.6660675 1.5694746 -1.4986473 -3.4528005 2.285876 0.59226173 1.2525246 -3.039359 -3.427933 -4.4703116 -0.8242611 2.1054864 0.670089 -2.3351948 -0.8760351 1.9730003 -0.34585705 0.552878 -2.1687536 4.0906663 0.6847896 0.09612329 0.78914905 0.21313813 1.049626 -2.0922499 2.3636618 -3.0365586 -0.9474049 -0.77158177 -1.0459243 -5.0130877 -2.1838655 -1.0993642 -0.3458015 3.4042468 2.332152 2.475055 2.438451 -0.7212193 -2.2647805 -1.6673608 1.8838434 2.5019739 0.39204657 3.403011 0.031097947 1.2021269 2.8216367 0.08469115 -6.5457635 4.562213 -4.2200446 -0.45712933 3.1395907 -0.3626051 -0.37265968 -0.82255554 5.042077 4.005467 3.9655719 1.6668892 3.319472 1.4117792 -0.10535536 -2.7712686 -0.25758147 1.7422202 1.2799947 1.1956015	(E)-geranyl formate is the formate ester of geraniol. It has a role as an alarm pheromone and a plant metabolite. It derives from a geraniol.
91847677	-2.3271275 9.6331835 5.842348 -0.01698343 0.9293037 -25.047789 2.411188 -0.9167675 15.456633 4.907603 -1.6525576 -7.154688 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.8504305 -6.4560146 11.793383 2.688532 -0.2751307 -14.779299 3.5481265 -2.700586 1.7725741 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.4773445 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885982 9.922898 4.7550173 -0.0877838 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.9227138 -8.300025 8.10163 6.9527087 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.4140835 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.527658 3.4320884 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.776036 -9.642932 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157765 13.696691 -2.9476352 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232121 -5.320441 5.6249433 -11.059364 3.7986872 -1.9376395 7.742531 6.6075087 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733725 2.5199404 -1.0915827 6.8574843 15.635999 7.175483 -1.2477546 -4.081863 0.68873054 -0.17064294 10.499933 2.9981654 -2.367713 -10.282072 -4.9093747 -6.9835734 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173733 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.6558532 -16.437561 -7.2368507 -5.533235 -3.2487824 -1.653499 -1.4371341 10.916009 3.7739248 1.3952419 -8.576841 -2.7598069 -2.5699904 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.997362 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264683 -0.6336343 12.248741 -10.879715 -7.742873 -5.876205 15.016404 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.5612497 -16.945242 -2.047006 -4.920011 9.9335375 4.5754657	Alpha-D-Galp-(1->2)-beta-D-Glcp-(1->4)-beta-D-Glcp is a trisaccharide consisting of an alpha-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic linkages. It derives from a beta-cellobiose and an alpha-D-galactose.
86289763	1.3116903 7.4079504 -0.24908811 -4.5695753 0.68476963 -12.054877 -5.7589555 4.487503 -0.7011055 4.123662 5.399463 -5.3686576 0.76183915 5.4557858 3.7433894 -1.5278289 5.4065337 2.9556112 -17.379288 7.2519903 -5.8015966 -8.3434 -2.3861043 -11.630093 -6.035437 1.9860923 0.6463906 13.102557 -4.429997 -7.080749 -1.3234448 -3.4051762 1.512236 6.404542 11.127974 5.84732 -0.8173957 12.563596 -2.0171914 3.834156 -4.906856 -0.13541095 0.9671069 -2.8981974 -5.970817 -2.522141 2.2123485 0.9794771 -0.63889635 9.377871 8.967018 -0.30596566 6.6233206 3.215111 4.858466 -5.258289 -3.7966213 -0.3362184 -3.0227108 -1.3343563 -1.0003629 -5.022951 -0.7934246 10.383758 -1.566736 2.0922084 -0.45904198 1.5109979 3.6231241 -4.241868 0.2980485 3.7912319 -7.6445823 4.5803843 -1.9917115 -1.4371771 -11.596599 10.353881 4.6594534 9.455349 -6.8082542 -4.172073 1.4256285 6.4166155 0.063798815 -3.6429398 2.1455116 -0.9408047 11.775653 -5.634778 -0.7539861 0.6977438 3.1361692 1.9281449 -1.2735012 -1.8620062 2.1227992 -2.3958867 -2.7195551 0.13568306 2.8790455 -1.1237489 -8.962676 -3.876284 2.5212936 4.747747 0.5331282 -6.612977 1.7219038 8.1907835 -4.286091 -0.58227986 -6.2153883 -2.0477529 9.943256 -5.840617 0.5598392 6.068489 7.269327 10.391784 9.323766 0.7388682 -8.329926 -2.6197588 9.262226 -18.881102 12.456554 9.873776 -4.187114 7.14282 9.398637 -4.3911333 -12.486758 9.235662 13.522224 2.6080756 2.1640477 -4.4701476 10.650753 10.771567 -6.0810905 0.5524849 -0.54058856 5.627227 16.580868 -13.273228 -6.172847 11.656451 -11.389427 3.1335268 7.549281 0.2702107 -12.841927 2.427599 -2.4748223 3.4185424 10.112223 7.12078 14.1429205 -7.985565 -12.495012 2.4476814 -6.0297704 -5.449719 6.631582 -3.3568707 15.354537 11.188057 -8.610087 0.99557984 3.1087067 7.487484 3.8677273 0.07141321 0.17282984 -2.1597211 11.751526 6.49648 -8.505592 -6.719755 4.7604423 -0.9321822 -9.089548 -0.3253898 7.047333 0.15312539 -6.9688215 -0.32993534 1.5964098 3.616537 9.402815 7.1869297 0.13870443 -0.8562582 -2.2936156 3.3308675 6.232939 2.387556 2.5645556 1.6705399 -3.265649 -5.9069304 5.629782 7.1443815 2.5232263 -2.683141 2.0989623 -1.6070042 4.14003 4.6391253 -2.2162185 3.1087625 0.7902715 -7.431801 4.3751698 2.281884 -4.2837863 -1.3223891 3.5011413 -5.1373343 -0.79862833 0.19950704 -7.217288 2.918406 -14.707982 -0.50712645 -4.6035433 0.3103482 1.4686524 2.627048 2.474918 6.3467793 0.20089804 -2.4224315 -2.6572835 0.23375082 8.6407995 -0.66655195 -6.745614 -3.1067276 -0.9855364 -4.846551 -1.6455475 -0.8577451 3.0041656 -0.63908374 2.4175603 -1.6935384 -5.060812 4.3145747 6.9882646 3.9291117 -0.89536834 1.2701435 -1.6608102 1.2116494 6.4474034 -12.547112 -2.6036263 -4.2703238 -2.7371812 -4.9882016 -5.2078485 -2.6559222 -1.9334271 -2.043609 3.001472 -1.8736585 6.4046073 -0.8742124 -1.1560153 -2.799012 2.6497998 6.9674473 9.376614 5.526802 0.13381296 -2.3415482 2.9519534 -2.559017 -7.1396923 -5.646729 -3.8984675 3.0694392 5.4905624 -4.242547 1.521943 -3.5868075 8.559107 2.3237464 5.285299 -0.9194623 11.575431 -2.2677124 3.509434 -8.443653 2.792845 -1.511055 4.4880347 6.983549	Icos#17 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-11-hydroxyundec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-11-hydroxyundec-2-enoic acid and an oscr#17.
108108	-0.14035104 8.368707 0.28927055 -0.6320686 -1.881033 -7.816493 -1.6249549 3.676041 -1.0883769 3.2713885 5.539437 -5.1719213 -1.1140199 3.9921057 0.5474136 -0.43334088 0.98417366 -0.024460793 -10.523014 4.4931564 -5.870305 -5.597281 -4.028781 -3.3541906 -5.0296774 2.9641798 1.2445655 4.525297 -2.2562532 -5.2784033 -0.24727349 -2.1017587 -1.2045103 4.011233 6.5562487 4.495033 0.048214324 4.470975 -2.8909473 0.8812772 -3.1999173 -0.7698925 -2.203196 -2.6068716 -5.137057 2.232972 2.0690207 1.3438444 -1.8285123 3.3125372 5.6945577 0.8948093 3.2851312 2.3170714 4.567007 -0.59674656 0.5419704 1.5730046 -3.1398091 -3.4136233 0.5275115 -5.2190456 4.805479 6.480948 -1.549617 0.41488066 2.7164721 0.05434263 1.1316102 -0.5134119 1.6281676 4.5072594 -4.9287767 2.228334 -1.3540419 1.4563212 -4.324358 2.9701972 1.0780634 2.7325766 -2.368081 -3.190423 0.7771715 1.5980599 0.35150123 -3.348239 4.8003464 2.183735 5.7334924 -1.1782305 -0.9204908 -1.9553185 2.0363157 -0.19478275 0.014638379 3.434007 2.778657 -0.42915487 0.27053562 0.0927093 4.7873626 1.9459454 -4.753545 -3.803926 -0.8219636 -3.3302357 -1.842978 3.2054281 1.5811478 2.2429955 -3.5649424 -4.1778483 -4.566067 -0.92362946 3.0941744 -0.88444746 -3.1686292 1.4711969 2.7920313 3.7098217 3.7177243 2.744002 -7.291287 0.673032 2.1000977 -3.9796884 5.995466 7.043304 -3.0600781 3.255273 3.9187915 2.5740037 -4.731442 3.2272203 6.8684683 -2.444285 1.723272 -0.58024716 8.592885 1.7016268 -1.2891192 -0.9321667 -0.13608612 4.147594 6.9344115 -6.512232 -0.44436023 5.4059515 -3.9263272 1.1936481 3.0262709 0.13279583 -8.766774 0.7977873 0.7823235 2.3414385 4.8876066 5.5021954 7.0171103 -2.6300304 -4.4963613 2.0256913 -3.46314 -2.7083056 2.540981 -0.54969484 6.966001 0.24746211 -2.2676635 1.8077273 1.4131849 6.707488 2.4887047 -2.6909974 -2.9268653 0.22990316 8.523745 4.654929 -0.5600847 -4.294603 -1.9077717 -1.0387198 -4.90897 1.3669754 3.7922802 0.08097421 1.4180381 -1.1409885 2.9982634 1.1639102 2.6853597 5.513463 2.102411 -2.4892719 1.1241976 3.6591501 2.7708879 1.193405 -2.0475335 -1.2319005 -2.6598456 0.45483112 4.610197 1.5805333 4.3965416 1.1613779 -1.4203207 0.23458165 2.903119 1.7345359 3.7761595 -0.3324511 0.4652416 -0.08135876 -1.017003 1.5042368 -1.2350096 1.8380651 5.8873653 -2.3102872 -3.0477858 0.32492888 -0.047005344 3.4440906 -4.368075 -1.3852086 -3.4630058 1.834535 -3.4780476 2.6278338 0.5791817 2.247999 -1.6126502 0.70428646 1.8645394 -3.810628 3.4543319 -1.8360893 -3.9420393 -3.3583653 -0.64334905 -0.12815307 1.2555577 -2.8092306 6.209647 1.1702195 -3.93674 -1.4595611 -0.04895433 2.4473956 3.7698572 1.7457561 0.9989614 3.961049 0.46146226 -1.1243851 1.7141286 -4.1478467 -2.146232 2.3431323 1.8203337 -2.4459734 -0.50263315 -2.0621684 1.256749 0.57440037 4.171635 -1.1544966 3.8227696 -3.4904234 0.8832917 0.499084 -2.1488552 -3.4641433 6.179264 6.8959684 -1.4645597 -5.265886 1.771232 0.51802456 0.014604002 -0.3229552 -2.074086 1.2687603 6.3261595 -2.2428775 -0.8266054 -0.07804684 4.944619 1.7814637 2.2527819 -2.6227574 5.117951 -5.3220315 -0.78998744 -3.0516088 -3.840143 1.9878863 3.3510902 2.8658276	2-deoxy-D-glucose 6-phosphate is a deoxyaldohexose phosphate comprising 2-deoxy-D-glucose having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It derives from a D-glucose. It is a conjugate acid of a 2-deoxy-D-glucose 6-phosphate(2-).
439417	-0.107516766 2.099957 -1.3615797 -1.8589396 1.7993816 -3.7474725 -0.9265425 2.387504 -2.0285988 1.3725995 0.033368193 -4.5593295 -0.973055 -1.1511989 -2.0041387 -1.2218684 -0.39380836 -0.38134933 -4.791757 2.01182 -2.4196188 -2.8769922 -1.7211447 -3.7641127 -0.31268305 1.8827215 0.11832619 2.2159996 -1.5277174 -2.9340093 -0.028121471 -1.0817147 0.43883115 2.9127517 1.9633446 1.6070695 -2.4781072 3.6865997 -0.15487422 3.1663933 -1.5242777 -0.68258363 -0.7481029 0.07852699 -4.9304433 0.37504643 -1.349444 1.7893485 -0.7362183 2.8801112 0.58329535 1.2186166 0.7055377 1.6937644 0.6012306 -1.1622229 1.9028987 -0.51111937 -0.044268638 -3.0982761 -0.85772264 -2.5861998 4.1906824 3.5070658 -1.5412449 1.4986904 1.607604 1.3611264 -0.40302676 0.8663943 0.978238 1.9332069 -3.1021588 0.7748662 -1.5439186 -0.50537986 -0.94741845 1.7585564 0.8574219 2.7573268 -3.6512973 -1.5847106 -0.9530853 3.3385708 1.873028 -1.9319059 0.78446096 1.8600968 3.7316327 -0.43517667 -1.0178598 1.2490131 -0.72088957 1.2578628 -1.017554 0.3947035 -0.5013871 -0.9830706 0.07594097 1.6484826 1.8812627 1.7449667 -1.361755 -1.5934716 -1.0751964 -0.36061892 -0.21701151 0.64177793 -0.035072707 2.2136133 -2.2155297 -0.2998064 -3.3721101 -0.09279059 1.1283149 -1.8166677 1.5800617 1.8023949 1.1966066 3.0881035 1.7080755 0.76003796 -3.7945044 0.099655166 -0.59397525 -2.554873 3.413158 3.993289 -0.9491811 0.63500446 4.627514 -0.85856247 -1.040968 2.4750686 2.470865 -1.3004186 -0.81136626 1.0662578 6.517555 -0.22986904 -1.3286934 -0.24630907 0.625216 2.7612512 4.2045007 -4.7695494 -2.407175 4.3314667 -3.6152146 1.2594333 1.946444 0.0046089888 -2.2466362 1.1391854 -1.381952 2.041059 4.6719346 3.3516324 3.7426696 -0.54467154 -3.6536784 0.06900813 -2.1539888 -2.6324558 1.1350764 -2.468139 4.7806783 2.0418818 -0.9678241 0.82044816 -0.057360403 2.1397734 1.6330316 0.21869424 -0.22942902 -1.0390202 5.7253447 2.653173 -4.458766 -5.442103 2.0080547 -1.3287101 -2.4061112 -0.78990805 4.184594 2.550675 -0.87650347 -0.5400506 2.7183945 2.736991 4.26819 3.9023385 -0.19609505 -1.4020851 -1.9958589 1.6498652 0.8484574 2.4350932 1.7061521 -1.2504426 -3.2432654 -1.5438515 1.5600489 1.7511412 0.80733293 -1.387443 0.67574215 0.7249641 1.3717072 1.2377187 0.042869568 0.91533554 0.41353542 -1.6503224 1.0074475 0.24647462 -2.7850764 -1.136423 2.2359612 -0.52432066 -0.88022965 1.6350796 -1.5486516 2.8132515 -6.145394 -0.18133178 -2.9173355 0.98448014 -2.616488 2.1642742 -0.16268516 1.572231 -3.0577793 -1.3707991 0.8152318 1.7428863 4.0103054 -0.021860197 -0.74779975 -0.34481287 0.014721464 0.26667038 0.5044297 0.5764252 1.9027205 -1.5391326 -0.30258387 -0.7591858 -1.718715 0.5023626 3.4619036 0.5450246 -1.3755825 1.4874653 -0.4707052 -0.16879037 2.8941019 -3.875397 -0.14082944 -0.3504092 0.6382396 -3.0268939 0.16524217 -0.86033934 2.7204566 0.38969603 2.5263224 -0.26088428 2.426808 -1.1083846 -2.4849963 0.8475457 1.9608164 0.6983671 2.6604633 1.3916539 -1.0420606 -1.9256626 -0.4297503 -1.0898004 -1.9848409 -1.7092636 0.583511 -0.93319035 3.1719658 -1.471826 0.94794387 0.7620761 1.4366252 -0.9708642 4.2075057 -1.0692775 2.3598905 -1.6122861 -0.2947275 -4.94634 0.9470675 0.6848735 1.4213127 2.5774798	(3S)-3,6-diaminohexanoic acid is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S)-3,6-diammoniohexanoate.
4130	0.78024995 7.1571403 0.9528955 -1.6703982 2.3092732 -6.1451187 -4.3527427 1.1542829 -0.45849752 2.216655 9.708945 -6.527431 2.9235651 6.633793 2.2592678 -1.0372345 -0.29534638 -0.6271248 -8.238431 7.1137476 -4.271502 -2.2473252 -1.3233906 -4.777869 -4.313158 -1.4571912 -1.8576411 5.701293 -2.7947502 -3.2316678 -1.233728 -0.30040687 0.8390153 3.153917 1.6030395 3.148416 -0.7049553 4.4858093 1.5120668 -0.43385884 -1.6243138 2.700029 -2.0548153 -1.853144 -0.8773806 -2.2296755 6.1346474 -4.2278366 -2.5369792 -0.124278545 8.204718 -2.905274 1.702141 2.7604084 2.0183334 -2.26431 -0.8543906 -2.6316392 -5.7938995 -0.059490517 -0.62266856 -0.77414155 -0.26128578 3.5261796 0.797647 1.3055183 0.30201188 0.44042864 0.53407 1.7537856 -1.1255803 -0.8924727 -1.7347482 3.9235623 -1.7305564 -0.9685694 -5.676897 3.463811 5.091178 2.80309 -0.1132292 -4.642194 -1.3185809 -0.23759684 -1.0892695 -3.188741 0.28524384 0.20481429 6.0945044 -0.629061 -1.5792496 -2.0158827 1.785673 2.5179543 -0.78465486 0.70343685 5.137156 -2.955742 0.14275329 0.051801458 -0.59140587 1.0448186 -3.028999 -0.8907312 -1.6138237 1.0032152 2.4139044 -7.8280697 1.6698625 5.494898 -6.132247 -3.5283418 -4.022591 -0.3946923 1.9357172 -0.05768037 -1.4887195 0.03444735 0.8624025 0.84644777 3.2316875 -0.7619091 -5.411973 -4.5632296 6.7563787 -6.2097116 6.9049754 3.109452 -0.9863161 3.8983989 1.4004785 -2.7356973 -4.835567 4.1418204 1.8044949 1.999857 1.0273694 -3.5170887 3.061346 3.171625 0.93285584 1.1355411 -1.4366693 1.1215675 8.429834 -2.8585012 0.19419493 5.576326 -2.379601 1.5644374 5.119504 -1.6408824 -6.2128544 -0.9304549 0.40409875 2.770954 1.8622866 2.2132769 2.5029883 -3.0651765 -4.340534 -0.6430399 -5.7631884 0.6999083 4.2676573 -2.8611963 8.978466 5.9024305 -6.4551425 -2.7651367 4.430889 1.8091114 4.0668488 -1.8495725 3.6885746 -2.422375 8.640326 1.5211152 -2.8861156 1.5492649 2.0048766 1.407759 -3.0983443 -2.5852795 1.8466847 0.6585816 -5.199706 1.1944944 -0.13084134 -1.6719825 3.994133 0.82941806 -0.089086294 -3.5209806 -4.5839524 -0.782057 1.9297912 -1.5342197 -0.6675564 -0.2168919 -2.7816262 -4.671521 3.3514245 2.9482334 3.207037 0.44099477 0.2742371 -0.038590252 4.656534 5.0615826 -3.967804 2.999008 0.24986164 2.8521597 0.5179914 1.5335127 -1.9393237 4.37481 1.7642484 -1.5768528 1.1052006 -5.5972023 -3.350961 -1.2488751 -3.6644943 -0.9852204 7.532808 -4.048466 2.606009 -3.87302 3.1993537 8.706891 0.31403217 -2.2791905 -0.7708659 1.5164142 -3.1912704 0.2135511 0.40988714 0.6657212 2.582831 -2.7198346 0.35740292 -1.1462183 -0.23289196 -2.0347917 3.8734035 -1.429893 -2.6460826 2.368742 -2.58379 3.59574 6.7554493 -3.6748035 -3.7492847 -0.10008961 1.319454 -5.2704215 0.48749852 -3.2240582 0.6402812 -1.9851892 -3.2089038 1.0692817 -1.0018475 -1.5351297 -1.1000955 2.6291716 1.4270633 2.340473 2.7394137 -0.83953947 5.0728664 4.130603 9.387566 -3.7647154 5.587642 0.4418546 3.9258332 -0.39464092 -4.220591 -7.545304 -8.3598995 4.4041843 3.8889458 -0.84296066 4.789629 -2.0839717 0.51194376 -1.6077996 3.4876242 2.2566595 4.1818037 -3.9331474 5.4689016 -0.6855058 -1.9771698 1.3730221 1.4410058 2.7632465	Parathion-methyl is a C-nitro compound that is 4-nitrophenol substituted by a (dimethoxyphosphorothioyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, a genotoxin, an environmental contaminant and an antifungal agent. It is an organic thiophosphate, an organothiophosphate insecticide and a C-nitro compound. It derives from a 4-nitrophenol.
6099365	-3.1099083 8.822478 -5.561764 -5.14617 5.7530375 -18.925058 -15.0882635 9.530829 -7.6564126 8.178555 17.89414 -14.158777 -2.7396846 16.38664 13.944556 -11.440656 0.46814027 1.0435021 -21.561718 7.856497 -16.360777 -5.335843 0.28755942 -9.576119 1.8879439 -2.588726 -1.8964316 10.250166 -8.77601 -9.45724 -7.6061482 -4.0587063 3.9105315 9.382386 -2.0192955 10.518369 1.9314177 7.8588057 0.7211763 -2.4079475 -5.1861095 1.3156385 5.0984087 -2.6556556 -6.326069 -0.17366889 21.069195 -10.088447 -7.499563 7.7645826 13.713278 3.3049095 11.540624 10.112533 -6.20706 3.0864453 -12.089664 -6.2624993 -13.398693 -3.2162213 5.6016264 2.5859392 -2.223332 -4.222613 -8.611862 5.834977 0.10362448 4.186409 -3.4794295 4.814609 4.8892436 -2.8096335 -3.4538643 -0.028035581 -7.5575624 -4.575703 -10.8573475 14.715358 18.50069 17.941668 9.046541 -10.44269 -0.9916125 2.686718 -5.948676 -1.6889975 -5.241423 1.0238782 13.31741 -0.52131134 -1.5534672 -15.049852 -7.846017 1.766401 1.326449 5.6967416 9.739107 -4.406562 -14.578761 6.094466 -12.631782 -5.6990824 -13.479808 1.2513472 5.1324105 -0.9229215 -1.2736006 -11.108036 7.529197 3.8379784 -19.139576 -3.5916214 -4.796039 -9.632467 13.416144 -1.5458457 9.26836 2.1601284 -1.911845 20.478355 11.91169 -7.1154737 -14.086749 -9.808703 18.620708 -10.010354 14.334385 5.324361 1.777973 5.3037715 9.527366 -2.3687038 -10.810771 4.096923 11.043478 5.597163 1.8298384 -17.944593 0.23032007 11.211669 -8.875133 -2.4381607 1.77247 5.2303624 22.994017 -4.0192432 -8.1446705 6.5884533 -8.730841 -1.861573 22.46702 -15.678903 -17.450432 -2.949482 -4.9561515 -1.3558753 6.598899 -4.219517 -0.5228869 -10.318579 3.3892167 -1.4480232 -14.002442 0.18589213 12.874176 -8.546169 17.405176 5.2964287 -9.246275 -8.306945 5.377609 -3.4059548 15.247223 -3.3510764 8.714154 -2.7385333 12.27952 2.3556752 -8.573043 0.035354108 13.465579 7.352581 -9.153041 -4.8418555 5.6643353 4.047693 -14.055431 9.391531 -1.406389 -1.6494131 19.437395 0.4878917 1.389317 0.2513347 -12.995014 -10.082164 8.601229 -0.9101934 -4.787586 -5.5711775 0.9310493 -27.399569 9.14251 11.122902 2.0284252 7.436587 1.1006896 -3.7444844 18.105124 11.562724 -10.130092 18.240623 1.4018133 9.987489 12.155509 1.9926405 -1.6302168 3.9022098 -7.937046 -6.4409494 2.1753736 -20.785362 -16.412487 -6.314359 -9.797524 -5.630146 17.034258 -5.0493608 10.742211 -6.9840665 4.084791 24.193356 4.682088 -1.069993 -4.9457464 -0.61692965 -2.2714076 0.47788492 1.5431553 -2.523097 4.350062 -15.042064 -10.063687 1.3468345 -4.621407 -0.9269631 15.106841 -2.1778436 -10.261188 3.9858108 1.0087909 15.918707 14.932037 -2.0159028 -15.108211 -1.5008627 5.6366215 -5.726735 3.6632543 -15.864622 2.0705187 -8.089241 -6.0240436 12.753765 -11.989078 -4.187247 -6.6707606 7.709853 1.0135268 14.632062 8.529364 -4.4679775 6.386239 25.23583 24.760796 -10.254177 11.068593 10.0882635 4.860853 -4.157921 -14.560453 -17.0089 -10.317637 17.317669 16.349957 -9.498273 15.103912 -4.3621836 11.888373 -1.4569744 12.576187 0.37351885 14.790269 -6.920465 3.6587465 -6.714383 -0.43802536 6.3422794 7.4967356 5.366825	Azocarmine B is an organic sodium salt that is the disodium salt of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonic acid. It has a role as a histological dye. It contains an azocarmine B(2-).
9548905	-5.032727 3.2830768 -1.7897887 -0.11082084 0.6426753 -9.548832 -6.6739693 -1.7610594 0.006009087 2.5417826 6.9435143 -7.6365037 -1.6548241 13.79937 7.224879 1.7291576 4.5672903 -0.45545775 -14.199384 7.6425343 -2.9168112 -6.8337336 -2.9901662 -4.733757 -2.688627 1.6593883 -3.4917717 11.189528 0.5962851 -2.5666242 5.5083194 -3.5358963 4.911919 4.9396734 3.747967 2.234335 0.02070906 4.3907 -2.6138198 -4.8130817 -4.5029273 6.37963 0.3648342 -6.0635004 3.8222861 -10.67875 7.4990177 -6.636467 2.0684676 7.513674 7.2547154 -4.6817904 7.2311244 1.7674497 3.5947316 2.2224007 -7.948101 -0.98703784 -5.1424913 -0.8769786 -1.7038866 -2.0572577 -4.846081 7.3939877 0.5280052 -3.4660976 3.5632958 2.5214777 1.7941303 -0.48774475 -0.29698324 0.36449027 -1.4202629 2.2174041 0.2314514 -2.9645038 -11.072981 12.877604 7.960004 5.383351 -1.3837752 -3.4200034 1.5278127 -0.29082307 1.5199616 -3.5645707 -0.007761419 -7.233094 13.421136 -4.1365075 -3.5289698 -5.232729 0.12999655 -0.49903756 -1.3519397 2.8177865 2.1022115 1.9415003 -0.82018685 -2.373269 1.7609892 -9.674826 -8.176106 -3.2279735 7.888029 5.445408 -0.6425857 -9.171469 3.961708 2.9985468 -4.7635503 -0.8078359 -3.953823 -1.7597967 11.717432 -5.857123 1.1040643 0.65551263 4.516422 4.1188574 4.3641453 1.8298965 -3.2484808 0.35139307 10.412136 -14.6364765 9.69178 7.1414723 -6.2988534 4.433785 1.3900795 2.5033567 -10.263157 4.459204 12.390747 7.102766 0.3806157 -2.655717 4.3060083 9.303205 -2.6249783 -1.041086 -1.1904854 3.8430254 8.785688 -7.5657177 -1.3872455 2.0470972 -10.11175 1.1463625 5.8247576 -1.9837483 -13.766204 3.4057589 -1.9142177 2.5360992 8.186 -1.2579072 3.2768166 -9.73822 -7.0969267 0.50186956 -1.9057049 -3.2321699 8.637996 -1.9880388 11.910848 7.6859865 -5.8820467 -5.2564373 2.2005212 4.810065 6.2572517 -0.7985397 0.7859763 -2.8739219 3.790971 5.1475854 -4.955012 2.7961845 0.27410072 0.95659924 -10.269613 -4.8206954 4.1267815 -2.5631518 -5.0317254 0.34979942 1.3067031 1.3810067 3.9954147 -3.752448 1.5537705 1.2909129 -2.980838 -1.7910028 4.8440485 -2.9905953 0.32381365 0.75206476 4.707574 -4.916117 3.1606376 6.8971963 4.2033005 0.23012367 -2.8824825 -1.4362636 3.98654 3.7671375 -1.3308144 1.7078829 0.4193812 -5.4899974 2.7119086 4.6725807 1.7763147 4.1624823 -2.41567 -3.4763975 6.254896 -10.411363 -6.4819155 -1.9132617 -6.011936 -5.3036246 3.4855986 -1.9164613 1.2627896 -2.7037349 5.0811815 8.700751 3.7744658 -1.7585199 -2.3734117 0.7692785 -3.4091723 2.4620008 -4.5327854 -4.0130315 -0.60389686 -6.781464 -6.1371875 0.7187767 1.9565406 -1.8477798 3.6225188 -0.4173491 -4.6035585 -2.3746388 2.422831 7.4875546 5.046699 3.3706 -3.6079583 1.2975192 3.124592 -7.6669297 -2.0442998 -4.1723914 -5.24387 -4.29845 -4.772722 3.2841794 -8.473526 -0.15934795 -4.1215963 1.3079361 1.0061369 5.617126 1.5440501 -6.796984 1.8726444 5.89751 11.917686 -3.9534664 3.7818546 4.8496485 1.5406475 1.5830958 -12.965238 -6.198952 -7.3847337 10.36092 6.002444 -6.7104306 1.6621435 -3.1384985 8.978104 0.13269317 -0.7179993 -0.3805322 10.89385 -3.7517276 3.312014 -8.2013855 -1.049602 -4.9886646 0.24479657 7.878258	Futokadsurin B is a lignan that is tetrahydrofuran substituted by methyl groups at positions 3 and 4, a 3,4-dimethoxyphenyl group at position 5 and a 1,3-benzodioxol-5-yl moiety at position 2 (the 2S,3R,4R,5R stereoisomer). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a lignan, a dimethoxybenzene, a member of benzodioxoles and a member of oxolanes.
41022	0.23904976 6.8427205 -2.8226576 -1.4563816 1.5006064 -2.0019073 -10.258126 0.38986862 -5.4032965 6.7089925 10.3578415 -4.796145 -2.9677045 7.1428347 -3.177603 1.5602751 11.919554 -2.3352683 -13.23337 8.772483 -14.272114 -1.8806825 0.28787524 -10.626656 -7.4992595 0.674806 4.4341908 9.309841 0.8953296 -1.5590252 -2.1031148 3.6606545 5.3885465 11.026527 0.30648774 4.4671307 10.70176 3.551337 -2.8266692 0.6480506 -7.4440804 1.3313024 -0.5268289 -4.220385 -6.0540533 -3.522884 7.273901 -5.211607 -0.838658 2.2392058 8.65497 6.472271 6.14506 0.5210917 0.96057475 5.3987164 2.443091 -4.6538463 -5.7033424 -4.1466007 6.646747 -1.7504778 1.4076823 3.8502917 0.624773 0.5817239 5.837257 1.0363946 6.691507 2.4444473 -2.6934998 7.937205 -4.1089153 1.9088703 -3.547717 -5.2613654 -3.170453 6.071388 12.949583 1.9209985 3.594867 -5.749834 -2.4816046 2.9061165 7.5235314 -7.7379827 2.0119562 2.1735635 16.24866 -1.3614883 -7.4186163 -10.468868 2.621903 4.1327696 -1.9908845 4.126785 6.025477 -4.48713 -3.8083508 5.010699 5.57855 -3.1750283 -2.3615572 -3.4467945 -0.28005242 5.7996106 -3.919382 1.5099776 -0.026576295 11.463599 -7.298691 -2.850459 -2.2728531 -0.2277987 0.7301345 -6.778475 -6.4027386 2.653442 1.0183483 4.710417 6.9089775 -5.8777356 -9.2046585 -5.3358765 4.275774 -11.442392 15.1503935 10.98035 0.41335434 9.7833605 8.351444 -4.4558616 -16.630814 12.111588 11.2086735 6.576106 1.1935389 -3.6005774 6.9257355 5.6036987 -2.9734232 -0.37939832 5.030706 13.787247 11.852841 -18.142763 -6.1618204 10.845483 -7.6349025 5.4361567 1.1815517 -5.2684503 -6.1015334 6.7131095 -2.5090356 -3.5455303 10.218035 7.5724363 6.306941 -6.2370796 -5.028852 -2.0373862 -8.735352 -2.5676565 -1.7403156 -7.137711 15.136426 3.9499574 -7.6270657 -4.812602 -3.7399473 0.7256453 11.958621 -2.1900697 8.608696 -8.508877 10.79551 5.7296934 -6.6529193 2.5220609 11.904713 1.60057 -5.648442 -0.8449944 11.56022 0.86618197 -7.386537 2.4170244 4.163538 5.435969 14.037519 5.8543706 3.6031988 -10.050766 -3.8823783 -0.16300194 4.4307375 -0.8966948 -2.3860135 6.249041 1.3975447 -1.0610664 2.189223 6.8605504 -2.308482 3.2796304 -4.1840158 -2.178201 3.790335 6.6907177 -3.2739613 4.7238917 2.6618361 2.7403638 13.035404 5.759281 -6.36534 0.94879377 -6.6751246 -0.1465219 8.79948 -5.2917275 -10.635654 -7.391723 -10.0994425 -3.8400922 1.823243 1.6565117 0.10702163 0.15554726 1.0001545 14.334437 0.3914485 -5.0845566 -0.20881027 7.4922333 -0.73325485 5.4186554 1.193741 -3.3651671 3.0411382 -0.7501383 -2.8820605 6.3829 -0.66873085 -2.021309 8.648882 5.377168 -9.311072 3.1085792 6.79283 10.388677 11.767022 0.2940922 -13.272285 2.5431283 5.95234 -12.68138 2.0700116 -5.4889 -4.760261 -0.991182 -5.8326654 -0.052319348 -7.6849117 -5.4084954 1.2617855 -0.49511695 6.799714 1.5282378 3.5986834 -0.7869307 6.5454354 5.93798 19.859848 -6.762773 -2.139299 -1.220741 -2.5471985 -2.9486487 -13.596701 -3.6751547 -12.503152 4.702023 8.0626745 -4.380148 -3.1478522 -8.983338 4.569128 3.4216287 9.383714 1.665282 12.268557 -3.5838575 4.079849 -14.252164 1.1558664 8.126665 3.9920034 7.9724374	Flecainide acetate is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has a role as an anti-arrhythmia drug. It contains a flecainide(1+).
6428995	0.7953017 4.3175907 -0.45426184 -1.7090728 -0.31882453 -4.2148743 -4.7448006 1.7371562 -4.8745337 3.0761032 5.881607 -2.6736908 2.209981 3.1856797 2.35577 -2.3259587 2.4940653 1.2502904 -4.9500513 2.5731795 -1.9188863 -0.59837687 -0.29787895 -2.923355 -1.6387986 -1.1174874 1.5394287 4.788745 -1.129287 -3.0294476 -1.348835 -0.88964176 0.11321826 0.7335838 2.9486327 3.1885743 3.0713563 0.25810096 0.79828644 0.44431078 -0.7312212 0.41699207 1.277828 -1.409301 -1.0202898 0.4569499 3.2872047 -1.8734113 -1.238355 -0.79696786 4.0171566 1.2638358 0.4077767 0.5361625 -2.4216146 -0.72260654 -2.9144576 -1.6060045 -0.7841687 0.019068647 0.35293075 1.1242961 -0.88187975 1.2319267 -0.30139175 2.55351 -0.6360912 -0.013101578 0.8983882 -2.4612346 1.3996994 1.1030759 -1.9620523 0.33766633 -1.100284 -0.80280375 -2.9629607 3.9168088 2.0872428 4.47051 1.2029042 -1.0320634 0.8668437 1.377089 -1.7471752 -1.1326178 -1.3677244 -2.8739026 3.1779053 -1.015869 0.3221261 -2.6526914 1.4998666 0.5310526 -0.5012388 -0.2941691 -0.6781829 -0.5739929 -4.1754413 -0.10025139 -0.40400758 -1.4049573 -1.714735 -1.0792842 -0.03024327 1.6821066 0.107771374 -2.3171678 2.2044725 -0.41452688 -1.0427959 -2.3627222 -3.6892698 -2.7131464 1.5831668 -1.3890891 0.65226483 2.9007301 0.46500278 3.1504679 1.7761185 -1.1655915 0.41587764 -0.51971126 4.6621227 -5.054868 2.243593 2.6333604 -0.15826589 0.08463366 2.3068812 -0.44025385 -3.286284 0.35186133 1.6024861 0.78277683 -1.3328524 -4.275175 0.35599187 2.8904996 0.013879168 1.2543896 0.83665484 1.8394018 4.68345 -4.0437784 -1.4515374 1.1544029 -2.1917415 -0.72650605 3.4872737 -3.1459656 -5.3101387 1.1174805 0.67219424 -0.71762544 -0.9646041 -0.58415836 2.2700956 -3.29761 -1.3762226 1.7356263 0.17993562 -1.2507629 3.9242904 0.40956384 3.2973573 3.184881 -1.2204247 -1.7694588 -0.708681 1.5626625 1.983576 0.49203038 0.691328 -0.6824341 2.8525717 -1.3166776 -3.0105982 -0.4028076 4.0174665 -0.39697662 -3.795452 -1.4151857 0.98913 0.39042133 -4.440665 0.16165914 -1.9001131 -0.7105584 3.6920877 0.09479597 1.1996547 -1.5867287 -0.59517765 0.6885488 3.9417758 -0.119616315 1.0269406 0.84870386 1.1867989 -3.1100142 0.60446167 0.6748808 0.6850543 0.09002587 1.0258247 -2.1974244 4.0244503 0.27025515 -0.48065633 3.9977396 2.7302566 -0.5271368 2.9169748 -1.532978 0.018013105 -0.8699558 -0.019350171 -2.0205634 0.90074635 -1.1475164 -3.7528236 -1.4798993 -2.6637216 1.8035952 1.5833693 -0.9425008 0.2482625 -0.3092707 1.3174099 4.4806943 2.2107818 -0.66572267 -1.1103529 -1.659116 -2.6233695 -1.6988864 -0.9124472 -2.49546 -1.7184246 -2.1102026 -0.7721663 -0.62440133 -0.9285941 0.8001427 -0.6872069 0.5642901 -2.7124777 2.7293923 0.72052366 3.294108 1.9638921 -0.8495198 -1.1453062 -1.0648093 3.0383527 -1.118293 -0.86014414 -3.1138175 -0.23366073 -2.3934598 -3.677658 -0.37541628 -3.4849615 0.3520478 1.3990264 0.4885838 1.2645173 2.0354908 0.05696836 -1.8981164 0.71698123 3.2507048 1.971963 -0.22826171 1.8974015 4.2607803 0.90635777 -0.8728498 -4.9714656 -1.1250694 -3.3482702 3.6888123 1.7603948 -0.009617269 2.8094444 -0.3999523 2.1860254 1.9319198 0.36506692 1.2934682 1.5338416 0.040730137 0.8796547 -0.2917289 0.095503844 0.9087362 0.8882562 2.0504534	(Z)-3-phenyl-2-propenal is a 3-phenylprop-2-enal that has Z configuration. It has a role as a volatile oil component. It is a member of cinnamaldehydes and a 3-phenylprop-2-enal.
4124851	-0.8718616 4.2776275 -3.142327 -1.3996184 -1.4451014 -1.9160765 -4.0027027 2.839556 -2.8454201 1.42717 3.5412517 -4.5128174 0.31685683 6.5649843 0.834741 -3.0744302 2.8085177 1.582012 -4.7386627 2.9810178 -2.9913263 0.8131054 -2.1406837 -2.8391824 -1.1259611 -1.7736095 -1.1152158 3.3973074 -1.704535 -4.435264 -1.7048963 -0.8907892 1.6611245 2.667738 0.6387937 2.5516531 2.6415977 -0.8924188 -0.63941586 -0.13843158 -1.2099258 1.4310154 2.760909 -1.4574766 -4.14313 0.054284092 5.582492 -2.646017 -0.109014414 -1.4332966 4.593531 0.530098 1.1951265 2.0284204 -3.5614421 -0.8010191 -1.1534268 -5.351186 -3.7792141 -1.271957 -0.31277594 0.04135064 -0.23778214 2.6788898 -1.5144731 2.2257633 -1.0116694 0.8149464 -1.1154754 2.0964043 -0.3306939 1.7476003 -1.1790292 0.18721521 -1.2368193 -1.682748 -1.8845456 4.067286 3.4731028 4.612591 0.6040182 -3.1521764 1.7145505 2.8813066 -2.0707798 -0.23934104 3.0615258 -1.2427521 6.4762983 -3.6369774 -1.5358332 -3.9245079 0.9107491 0.17473668 -1.4644663 2.6861298 -0.04095398 -0.7931525 -3.334631 1.1674373 -1.719411 -2.3632777 -3.8634212 -0.87559533 2.2989976 0.5287327 2.2790847 -2.0568597 -1.260153 2.9531806 -0.92307806 -3.044484 -3.9193108 -2.8138855 3.7952852 -1.8107811 2.0725172 0.9473339 1.444114 3.5146616 -0.3387602 -1.8313997 -4.366251 0.80532557 4.022873 -3.9755867 3.5013614 4.3067026 2.07668 1.5047019 4.483155 -0.60888886 -5.6138625 1.9282279 5.1217217 0.85578156 0.9191824 -1.8050777 0.37724328 3.301741 -0.69207937 1.0112475 0.8374091 2.7819178 7.618549 -2.1453753 -2.5265713 3.953335 -3.1629484 0.277437 7.075084 -3.935628 -7.042331 0.6629203 -2.3873272 -0.96481454 1.8336477 1.1198962 0.8362632 -4.9025702 -0.4670386 -0.030428723 -6.785274 -1.2991441 2.227854 -4.675668 8.544702 2.543281 -2.1786954 -2.4213495 -0.4973268 -0.9901492 5.8720713 -0.32859516 2.6019864 -3.1288352 3.0089421 0.47701755 -4.2984905 0.47638115 5.0352583 -0.3381734 -2.757081 -1.0519732 2.634475 -0.1514519 -3.3312762 4.0045505 -1.720325 -0.16148065 6.314023 -1.094332 0.8258251 -2.4066482 -2.1249633 -0.39918476 0.8213026 -0.33265585 -0.5055306 0.51324683 1.6839894 -6.2127366 0.20758323 0.99563396 1.0487446 1.731674 1.7084215 -3.2582595 3.564794 1.743455 1.1874344 4.356141 2.8084397 3.5841365 3.3523724 1.2673415 -1.7395506 2.871538 -2.0107298 -0.89264184 2.638374 -7.6702127 -3.162188 -3.1123993 -5.6410985 0.2509051 3.7476504 -3.9269118 -1.565698 -2.7192206 0.73056287 4.552869 1.7407181 -0.20088208 -1.413113 -0.6550166 -1.8695003 0.7269481 1.5756117 0.0077344775 0.039386697 -6.605391 -4.0321155 0.11517486 -0.9128255 -1.6758189 3.4300053 0.74682295 -4.2309556 1.4655217 3.4553208 4.328701 4.038545 -0.7024476 -3.4860404 0.48758373 2.8031566 -2.5814161 -0.13833207 -5.155528 -0.34523654 -1.4873493 -5.8116136 2.0436141 -3.3242915 -1.5763624 -1.3679643 1.0366664 1.1060251 3.2209506 1.5678699 -1.6699511 0.6221657 5.084056 6.9050107 -2.8275783 1.6829011 2.9892685 -1.7711065 -1.8996897 -4.5915284 -3.9143414 -4.595016 3.9953446 2.908323 -0.69186735 1.8923178 0.4041868 1.7752205 0.6177879 1.2677795 0.49632412 5.531153 -2.7405686 2.4740734 -2.8335238 0.7611713 1.5628057 -0.20565027 1.5996432	TDZD-8 is a member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a methyl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta). An experimental compound which was being developed for the potential treatment of Alzheimer's disease. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, a neuroprotective agent and an anti-inflammatory agent. It is a thiadiazolidine and a member of benzenes.
24796508	-0.74019814 0.6208525 -1.3776652 -3.794829 0.0032812804 -5.7054405 -0.41019547 2.1964405 -0.92069453 1.8349823 2.6519868 -7.6529074 -1.5044073 2.4948373 1.0812908 -3.370448 -2.211671 -1.5660827 -6.6965604 2.2951007 -6.457171 -3.0198379 -2.175679 -5.6841693 -2.5516171 0.32368243 0.08958241 6.908094 -4.7378206 -2.3341336 -0.16245279 -1.7181895 -2.4605763 5.1309996 5.052117 4.002342 -3.3040571 5.0916934 -3.5893636 1.0103467 -0.071976155 -2.6561275 0.12823774 -0.5909097 -6.6893 -1.0204649 1.4177394 0.6017442 0.10060015 6.671309 2.6440978 1.2821921 3.5094023 3.1136227 1.067431 -0.8159841 -0.56165016 0.5310639 -0.5564724 -3.4946904 -0.73394644 -5.7699847 2.4578629 6.0363426 -1.6388171 1.8265774 2.4447577 0.07225457 1.342438 -0.5122805 0.72919685 0.68875027 -3.5863843 1.0244212 -2.497722 -1.6451752 -4.282078 6.255989 2.6979058 4.650253 -2.1616042 0.19471249 -1.1097754 3.7165923 1.0411804 -2.5627704 0.34084854 1.6339432 8.601647 -1.7453787 -0.6888362 0.8150387 -0.42595616 -0.2548486 -0.104706705 1.8460362 1.9507549 -0.43135926 -0.13924296 4.0851965 -0.34558314 2.4922676 -3.5900767 0.2840909 -1.9935418 1.790359 -2.613868 -0.26119688 0.3803102 4.3991117 -6.7139263 -0.5063679 -3.560734 -0.9821719 0.7254181 -0.35548756 0.56593406 3.4847891 0.99525315 7.694518 5.5619755 2.987165 -4.10935 -0.8972212 1.2258921 -6.5673847 6.9831996 4.7540245 -1.5216051 1.6769614 7.2570496 -3.8517547 -3.5158973 3.7513611 1.8405832 -1.181458 2.4415185 1.0933722 7.5635123 0.032666374 -5.5267367 0.19163258 -1.0389566 1.6916527 6.419915 -7.0600753 -3.3855517 4.579292 -3.35113 -0.039931554 1.2573559 -2.97607 -2.4221735 1.8277763 -0.07747394 -0.08271226 2.451037 3.4754965 5.8845453 0.13656269 -3.517637 0.84738076 -3.7942064 -2.7300367 1.3966963 -0.6101929 4.530111 3.118511 -3.676023 0.5613851 3.0508006 6.5750365 -0.06064325 0.5917666 -2.5040686 -2.2418916 7.2245245 6.07571 -6.4225197 -8.384174 0.7534358 3.5089562 -2.3949943 1.356212 4.0314193 3.9849896 -0.5882998 2.0930524 2.636866 5.321318 2.9180012 7.4969907 7.919967e-05 -0.413911 0.12219029 -2.115738 2.3035333 3.1747527 1.3343285 0.6589289 -3.338057 -1.8604441 4.0336413 5.0771317 1.2367148 -1.1845605 0.39139232 -0.021091346 1.3711946 2.6238556 -2.3455799 -2.489587 -2.2550375 -3.0727024 -0.73802686 1.1124989 -1.196943 -0.48260573 1.7237461 -1.3653473 -3.3128026 0.7817966 -4.1407633 1.9538811 -7.2883563 -1.4071031 -2.707515 3.113719 -1.7284057 4.540092 0.9962835 3.6887405 -2.2711086 -1.7590959 2.5216138 -0.7961878 5.4872017 -0.034581736 -4.068082 -1.2596048 -1.8369006 0.7142359 2.1488426 -1.0430541 1.553024 2.009666 1.6419736 -2.9752166 -3.2338002 0.1680552 1.8684286 1.2350322 1.2330093 2.0899155 -1.6228015 -1.3904222 1.987583 -2.7311301 -1.7543118 0.5343562 1.308768 -1.9047619 0.10502981 0.008485407 3.4183893 -0.03661642 1.4892529 0.22276762 1.8710122 0.002979964 -0.801205 -4.404922 -0.4654044 2.7354383 5.9001293 2.6298375 0.7416017 -0.7620751 3.6160223 -2.6807213 -5.2022457 -0.16580524 -1.9808059 2.6572056 7.166742 -1.452443 0.085998714 -0.65449744 5.3737187 2.7633204 5.921256 0.1318157 5.2466383 -3.988855 -1.0718626 -6.3029623 -0.55406404 0.124677345 2.7926066 2.7659612	(4R)-4,8-dimethylnonyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of (4R)-4,8-dimethylnonan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate acid of a (4R)-4,8-dimethylnonyl sulfate.
440985	5.289614 5.499119 -1.5600147 -5.0226574 -4.3024426 -9.582907 -5.4810834 0.12439653 1.5166131 10.03431 5.194966 -9.460686 -2.4502745 10.917046 2.2799199 0.83871806 7.7744946 -3.9325073 -10.989948 7.3321986 -10.286178 -9.604745 -9.866285 -4.1106653 -9.891237 4.471307 2.0880294 16.774261 -1.6599598 -7.2522936 2.0386438 1.3615642 -3.2233558 6.7289495 13.487798 1.4251258 -3.5836728 6.067463 -7.3079214 2.2363834 -5.8040514 -0.6153537 10.0056305 -0.95896435 -2.921322 -3.7333746 3.0518496 0.061877467 -2.1628232 9.24481 6.4449635 -3.2876232 7.188674 -1.6518582 4.524959 4.3402915 1.5725167 6.9510374 -1.1529588 -1.1356499 5.852842 -11.022234 -1.6835041 12.066062 -3.7081504 -1.4017155 3.2210174 5.608599 1.4386399 -5.0369444 -4.926733 3.3778107 -7.4684625 -0.1910665 3.2784011 -6.866353 -3.941704 11.109268 4.367842 5.218407 -4.530251 -0.94284713 -1.4137475 9.014848 3.9787014 -8.088394 8.047244 -3.1512501 16.297956 -5.4727135 4.456431 -1.5814137 -2.7751923 1.4613305 -2.0885715 6.151286 -1.9552879 2.9878938 -4.6688175 -0.33839065 2.2399955 -7.229783 -10.53457 0.847597 5.102691 4.1161566 -8.205555 -4.541181 -5.928878 8.181195 -9.661099 2.633641 3.313468 -0.9149684 7.60241 -7.5400276 -1.3443987 1.5971767 7.4337497 10.134285 6.7236996 4.49164 -6.102926 -2.0637162 7.16761 -12.926373 11.872332 8.017594 -6.7297688 7.8585844 7.5876713 1.9651742 -10.796225 3.0179296 10.315918 2.0681276 5.5422487 4.247985 12.676549 6.848375 -9.491982 1.8027594 1.7778336 5.6791997 4.155067 -8.596232 -7.066846 7.1191225 -6.6289363 1.6414628 -1.9423195 -3.700064 -9.079239 4.461948 4.89658 -2.6742065 8.411373 6.4720173 9.523024 -2.8930526 -8.7568865 2.252533 -7.619678 -5.933348 -10.311539 -2.384374 10.95553 2.4553735 -6.300578 -1.469641 -0.3427861 6.8114552 1.342356 2.5286252 -3.8437836 -4.2635365 3.467072 12.270183 -6.0661473 -1.801659 -2.5137608 6.9068213 -8.169364 -0.23969431 6.6756077 0.5898086 -0.6043395 -0.100547865 4.703164 6.4242787 8.1271305 9.5933485 3.9920335 -6.168153 2.1645095 3.007303 6.9510884 1.6377047 3.9709568 4.6081185 3.9100604 -0.21353994 8.172173 8.804847 5.507827 4.1242867 2.9532235 -1.3982475 2.6019294 6.055413 0.22319049 -2.5097773 -6.2130365 -6.7117295 -0.8535943 3.8421857 0.3493247 -3.1520758 1.4955983 -2.3458815 3.3516557 -6.2259135 -4.561286 3.0973198 -3.1641266 -8.280743 -6.884907 2.2764952 -1.6694417 8.005169 1.081214 -0.43838128 4.1551175 -1.3713273 3.423377 1.9105091 6.548393 1.1296189 -1.9483548 -8.646083 -7.752481 -2.0364063 -2.8156142 1.5045418 -2.3962686 1.7422539 -2.0241454 3.556187 -3.2945366 -5.0799294 4.57027 2.1184907 -2.8102243 4.849039 0.9901591 6.1284356 6.1390204 -5.900701 -0.6530538 5.065975 -6.813843 1.4780589 -4.0239277 0.12697925 -3.6003416 -3.0542624 3.3878677 -2.7074828 6.6342306 -1.538386 -2.1839151 -3.1945837 -5.206462 5.998429 10.278475 1.0832314 -1.1489604 -2.463695 0.24316245 -6.952934 -9.715574 -2.5871685 1.0023614 1.0670352 4.45382 -8.637536 -12.358808 -2.0845518 11.516291 5.664352 3.3167653 -1.0858897 14.533246 -2.165318 -4.557225 -14.827578 1.4902823 -3.359656 3.0814662 5.8230195	7alpha,26-dihydroxycholesterol is an oxysterol that is cholesterol which is substituted by hydroxy groups at the 7alpha and 26 positions. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 7alpha-hydroxy steroid, an oxysterol, a triol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
370	-1.7961266 1.2502403 -1.5322914 -1.7951155 -0.32470194 -4.8389378 -1.0463281 1.7943718 0.4922307 0.7229708 3.4572575 -4.126761 0.6416239 4.1988244 4.310486 1.0942402 3.6002092 0.17220509 -6.1585903 3.01497 -1.8273954 -4.6615314 1.0653542 -3.757235 1.7125306 -0.567023 0.32781497 4.344862 -1.8941892 -1.7976178 -0.58873934 -1.2475057 2.5312073 3.4078875 0.31956244 2.961157 0.5256222 1.3965862 0.88232416 -0.0010181349 -1.7271117 1.3026998 -0.6027657 -4.013414 0.8598732 -0.31186047 3.985622 -1.5232217 0.75315493 5.1370945 3.2744756 0.12900825 1.4468325 2.4620352 -0.25671178 1.5344675 -4.616911 -1.4581224 -0.7640807 -1.1605062 -1.1043112 -2.879582 -0.20807056 1.0256697 -1.3775873 -0.86223876 1.3940961 1.2320662 -1.1155915 3.098585 3.2500806 -0.6348194 -0.9801431 0.20636743 -2.2433243 -3.4989746 -4.011466 4.0187297 4.1380715 3.6644592 0.63084537 -3.0966911 -0.82666415 -0.03358625 0.77120984 -1.306539 -1.2514212 -0.8102346 4.586004 -1.0193273 -0.6879887 -2.8029733 -0.25704214 1.2030913 1.4336948 1.0913546 1.4600962 -0.4228504 -3.8377883 -0.40864676 0.96833557 -4.143689 -4.790492 -1.2571563 2.5268679 0.01090464 -1.706395 -1.4219136 0.5630784 -1.5080721 -1.777278 -0.9719393 -1.0636963 -0.16368896 3.372856 -2.2987916 0.94291097 -0.62039745 0.8897015 4.2543244 2.01551 -0.02721098 -3.0604963 -1.861831 3.7586603 -2.1854155 2.9534602 2.8641393 -2.9366474 1.0710924 0.95721596 1.4688196 -5.2682056 -0.47260344 5.2663555 3.372902 -1.4038426 -2.1070588 4.2836304 4.102079 -2.4425647 -1.2675488 -1.284533 2.2013743 5.218906 -4.907717 -1.7505924 0.52810925 -3.4922411 1.2872891 4.055626 -1.7149286 -7.581156 1.7365079 -1.0094507 2.2175417 4.759315 0.9664538 -0.101237774 -3.4155016 -2.185572 -0.011667907 -0.08517441 -1.6012858 3.7602549 -3.064889 6.8697243 2.1926634 -2.0296447 -2.9505174 -0.17513338 0.6940837 3.7540476 -0.9888196 0.50692636 0.047288567 2.795351 1.8431036 -2.05506 1.741252 2.4529736 -2.2620265 -5.8478093 -1.3120192 2.2591598 -1.4280301 -3.1301324 1.4153092 -0.36303756 1.7998623 3.2464368 0.13541645 1.1959128 0.6619432 -4.5410957 0.19352053 3.244606 -1.3565981 -0.61087066 -1.7406744 -0.31284836 -3.983234 1.5524352 2.6696177 -1.7305645 -0.96394986 1.0109992 -1.1608001 2.8299298 1.8654863 -0.7761244 3.505102 -0.38249338 -1.3388097 2.8617828 -0.64571893 -1.7459852 1.4895372 1.260843 -2.25907 1.0129894 -1.985654 -3.4584637 0.6797867 -3.610917 -0.8693839 2.0211384 0.17001413 0.20497502 -2.5709105 2.5553927 4.47116 0.015934708 -1.01223 -2.1381145 0.48773986 -1.3362217 0.36569592 -0.49399394 -2.2475498 0.3382936 -2.2054114 -2.6227367 0.5828012 1.0945033 -1.915523 1.3315706 0.070892945 -0.91855997 1.1028001 2.0465164 3.5888457 0.7459402 1.0752994 -1.9913903 -0.49014115 1.2759444 -3.665964 1.0819521 -2.0785358 -0.20258921 -3.5142016 -2.692944 1.1967919 -3.9669428 0.016113564 1.2063205 0.89393014 0.90001893 1.5706536 1.7183154 -0.69204295 0.43013266 6.581345 3.9330864 -1.2438552 1.8307302 2.5450554 0.7110365 -0.2321316 -4.5489564 -2.1617947 -1.350796 1.9326496 3.6952517 -3.8836663 1.5668176 -0.1659339 3.1170425 0.7843986 1.4966098 -0.27442765 3.2210376 -0.67695177 0.2894572 -3.2468565 2.2268243 -2.214551 2.9401805 2.1464033	Gallic acid is a trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has a role as an astringent, a cyclooxygenase 2 inhibitor, a plant metabolite, an antioxidant, an antineoplastic agent, a human xenobiotic metabolite, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor and an apoptosis inducer. It is a conjugate acid of a gallate.
2733490	-3.7927256 5.934278 -3.5495763 -4.5485435 5.0833406 -8.073306 -9.632484 6.9985585 -7.4656453 5.5927157 9.187704 -8.359978 2.359635 7.5036077 7.0101666 -4.392383 2.4941602 1.3941392 -13.939856 5.5096874 -9.650565 -1.702366 -0.6538052 -10.040829 -0.32281315 1.3251586 0.6044128 10.459798 -5.938944 -5.8661156 -1.8638128 -2.421528 3.8493898 5.3911557 0.80976385 5.4985557 3.8999007 5.951843 -0.17014918 0.29421902 -3.2615001 -0.56893265 0.6412591 -2.9609134 -5.5328913 -2.3637145 10.937759 -5.4235086 -3.2122982 5.198598 6.618893 2.595573 5.8392596 4.85769 -2.703135 -1.7962813 -4.5514503 -2.4955547 -5.727258 -2.8483872 0.21191324 1.6170976 1.7808458 0.5939835 -2.7463136 2.1673827 -0.21407785 0.024108201 -0.62720215 1.1995122 1.51462 2.0233986 -3.1238267 2.3386936 -3.4324405 -0.45690584 -6.155169 7.217735 11.01674 10.0504265 1.8066521 -3.4824255 -0.45188576 1.6622481 -2.7702782 -2.0152056 -1.3421283 -1.6946807 10.929951 -2.8884373 -2.2040546 -7.623818 -0.67719245 1.4827203 0.18316829 0.5928211 1.0680915 -2.2410877 -7.1033783 3.7248447 -4.6038694 -0.9537206 -7.344822 -2.2936559 2.5347884 1.5534979 0.5209213 -5.7454743 3.5100288 4.0193176 -8.850002 -4.250802 -6.1893682 -4.9001155 8.2146635 -3.8318446 4.3880167 4.6821036 0.8800097 11.683659 4.6442313 -3.093423 -6.9520698 -2.7658112 11.054468 -8.902396 8.215257 6.4698195 0.14827344 6.091418 8.37131 -2.3930364 -7.766268 2.6358602 7.6978626 1.9430895 -2.3285632 -10.082229 3.6699638 8.098268 -3.5428574 -0.3407664 2.2184386 5.7199726 11.258963 -9.486521 -4.0298076 5.222096 -11.612776 0.73745614 11.677736 -7.2201996 -10.851373 1.6588576 -3.5325377 -1.1672177 4.5966725 -0.22021954 3.0226994 -8.201469 -0.6593061 -1.2919629 -7.5997934 -3.3049793 9.846533 -4.7081857 8.646224 5.2973323 -4.1115932 -4.834983 -0.77168643 -1.4226297 8.555633 -2.0937953 4.640868 -4.0860906 7.0667067 -0.088159174 -9.777903 -3.1040835 9.716294 -0.00090157613 -5.1316433 -2.2848012 8.001659 2.9556835 -7.002054 2.1319087 -2.1574464 0.7909786 13.183607 0.1480948 -0.0030940697 -0.81457317 -5.904493 -2.381282 5.207651 -0.42664763 -0.08950412 -3.0686474 2.1662643 -15.04693 5.64464 4.7736588 0.9039656 3.047395 0.14054188 -1.3768288 9.711195 5.3820767 -4.7003613 10.922902 4.6062894 2.2476532 7.618059 2.4689865 -2.8094532 1.924929 -2.787807 -3.1321657 3.1169822 -9.544256 -11.147257 -2.987574 -8.602052 0.9027706 6.4446325 -2.4332914 4.605235 -2.7918978 -0.4747279 11.438925 1.0198771 -3.1617699 -2.0776193 1.901451 -0.4684114 1.6558987 1.2650436 -0.00805714 2.1512027 -7.0419374 -3.33579 -0.5772528 -0.045831382 -0.27827126 7.3981338 -0.6591041 -6.5727324 5.1481194 4.4190183 7.3019423 8.378954 -0.5811926 -9.062628 -1.0952952 7.1568794 -7.4303355 0.19463676 -8.312815 0.55264336 -4.5646877 -5.8256917 3.8277202 -6.539563 -1.3799587 -0.69651186 2.685712 3.661137 5.1821704 2.0660338 -3.0040114 3.5348976 11.890985 14.016497 -5.478998 3.4560387 5.6305413 1.9835228 -1.4249016 -9.951728 -9.337417 -6.853742 8.246431 8.620267 -4.7788744 7.293937 -2.2393422 5.9992137 -1.048576 5.638496 0.81605417 7.621477 -3.2782688 2.8478596 -4.4970436 2.201454 3.0445518 3.8731086 3.5764103	N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
90658884	-0.5976474 8.550699 3.3869028 -1.3733578 0.8133085 -13.632549 1.0898919 1.3890288 6.1212163 2.768812 2.4779584 -4.433083 -5.7072887 5.105989 1.9011214 -0.9560604 3.1415915 -2.9709244 -16.293678 8.317953 -5.641666 -8.678831 -7.4134703 -3.828921 -6.875876 1.7539612 0.50267035 4.5852003 0.08480608 -3.7502136 1.2433352 -0.9257797 1.0468727 5.337143 11.77418 1.6201674 -2.2287924 7.132564 0.4437057 -0.99913985 -6.969622 1.1719495 -2.7118945 -1.9230255 -4.6265807 0.57518137 1.009806 3.869755 -0.93885976 10.566672 6.3092265 -0.8429603 5.5450134 0.7485837 9.185735 -1.346173 -1.4862188 4.510393 -3.772667 -3.6410556 1.6678166 -6.1099057 3.8068976 6.5948763 -3.0518496 0.5683633 2.4466312 1.322335 1.3926767 -2.9466426 -0.032384694 4.887959 -6.4700484 3.3801298 -0.2585538 -1.9118778 -9.167337 7.9593973 -0.8695439 2.2598758 -4.2651324 -4.2265024 -2.8526425 1.4793394 1.6825632 -0.9688416 7.8588176 3.2211106 7.465192 -2.991137 -0.9599408 -1.5602717 0.77318263 0.07190782 -1.3133212 -1.3533708 6.169632 1.5458081 1.7366897 -0.8427496 7.3328495 1.9405836 -8.320254 -1.742974 2.217741 0.43003696 0.23843893 2.389782 2.23897 3.836833 -5.1719503 0.801471 0.8167959 -1.690175 8.826111 -4.8789377 -4.0212355 1.8509274 6.000376 4.5933833 7.2370634 2.372374 -11.271346 -1.014985 3.100182 -11.233566 10.404685 7.786278 -6.4512568 6.0139503 1.6915348 2.9724882 -7.429694 9.189354 14.644774 1.4092811 5.038979 -0.95734406 12.054565 7.343461 -4.929058 0.18018824 2.3276396 3.8359492 15.092778 -7.154225 -4.7145667 12.0864725 -9.298478 2.7435818 7.6807146 2.466043 -8.743723 1.8759801 -1.1346506 5.2150254 11.441476 8.609749 13.07778 -3.9221897 -10.049079 0.53323615 -6.918698 -1.9656265 3.7633824 -2.6629322 17.875143 3.2977147 -6.195246 1.2009075 5.6532164 7.7015724 5.4261594 -2.8177145 -2.6781595 -0.28516033 11.182556 7.029439 -1.2550393 -1.8726524 -5.4997334 0.28058603 -6.0701337 0.44413614 3.063085 -0.83757496 4.107184 -4.4089904 2.420513 -0.4645993 5.1524744 6.1319637 1.9585342 1.536964 -0.49063355 5.318993 2.8827796 1.2414873 -0.6051854 0.24213392 -1.918951 -0.93193316 5.7995424 7.9700274 4.5293784 0.2562605 -1.9075412 0.35918158 1.0614703 6.35489 1.7912705 -1.2238736 -4.8783073 -2.3380725 -3.5384755 4.554994 -2.1530552 2.5402665 7.345167 -3.5717356 -3.3492506 -1.3773738 -0.47375757 6.995676 -4.422316 -6.162149 -6.4195704 2.432546 0.95805156 2.0950422 1.3173853 2.96333 -0.37813193 1.2646242 -1.7782397 -1.0642325 8.252345 -0.2861235 -8.056619 -3.4355168 -1.4609108 -1.4135075 -0.49471974 -2.3319054 7.768347 1.5271275 -1.9539238 -4.1025605 -0.49627396 -0.08336735 3.111777 2.0719264 -2.610745 2.058887 4.4995537 3.5714889 0.41525218 -10.34715 -3.9248714 2.98831 -3.8337882 -3.9504259 2.5731204 -0.14022028 3.5536623 -3.0844073 5.0868015 0.6469348 4.728819 -3.2700415 -0.24627192 1.9599451 0.99747634 -2.7935402 10.683826 12.145289 -1.3818058 -7.71782 3.3576167 2.9494476 2.355139 -3.0928528 -1.463707 -0.63767797 7.095887 -5.920166 -2.0643978 -3.07903 6.9867215 1.383149 3.3434508 -4.4814863 10.00689 -2.9990916 2.5330703 -8.577174 -3.0483768 -0.5345442 5.7797008 4.1173587	2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having an alpha-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate(2-).
24386	-0.77960706 0.7727655 -0.9633388 0.6649667 -0.77697575 0.8564618 0.17160489 -0.2834168 -1.0290604 -0.35641968 1.476742 -0.585833 0.6194841 -0.01764521 0.5299486 -0.13011234 0.11548793 -0.8631227 -2.7354634 1.7914219 -2.1891837 -0.06957421 -0.13770756 -0.9545692 -1.1868719 0.9137328 -1.3482146 0.65527284 0.5349057 -1.4162228 -1.8885102 -0.47034603 1.5331638 2.2399952 0.8290603 0.2096435 0.0440031 0.37390757 2.1793048 -0.12389717 -0.8328966 -1.4645059 -0.2104246 -0.64361775 -1.4210247 -0.65553826 0.93615264 -1.3628764 -1.333796 -0.07980229 0.65264094 0.44411474 1.2450888 0.7278445 1.6835309 1.8051353 -0.8983872 -0.69924676 -0.97873944 -0.19244935 -0.046532013 0.59484184 0.5422792 1.0620916 -1.4560306 1.5363934 0.37991637 0.47132713 -0.12997165 0.17779446 0.15875459 2.1618578 -0.60775304 -0.619161 -0.77664703 0.28338206 -0.12311631 0.5080062 0.85113055 1.0888203 0.1868409 -0.367728 0.5517547 1.0352503 0.35120854 -0.852955 -0.14331296 0.28895846 1.0903596 0.3917644 -0.20564175 -0.8231837 -0.20339234 0.5428176 -1.0227264 0.5128608 0.7908895 -0.5921976 -0.75213385 0.25048923 1.5801651 0.15470421 -0.34426567 -0.15253568 0.20468532 -0.11086377 1.1678247 0.38445073 0.13133636 1.1567328 -0.6350477 0.31305462 -0.29752237 -0.401662 -1.741888 0.8377455 0.04750293 -0.396532 0.3436748 0.0050926544 0.034165233 -1.2841785 -1.1223873 -0.7866757 -0.5457388 -0.5527024 0.63253754 0.1396133 0.21462914 0.25043583 1.1920764 -2.0931208 -1.0647672 1.577843 0.80882096 0.1696448 1.0405484 -0.9009862 1.081886 -0.39396518 0.4417252 1.0429611 0.99656355 0.88241184 1.6837934 -0.5711148 -1.3076175 1.2756035 -0.49369267 -0.7022413 0.13360184 -0.5953745 -0.250632 -0.15405153 -0.21597505 0.572938 1.0241702 -0.15269604 -1.0141723 -0.5083432 0.33419514 0.12472131 -0.87210923 0.87509257 0.3771629 -1.6162393 2.0369074 1.054247 -0.70889425 0.48411295 -0.90816176 -0.1680678 0.6057034 -0.32217622 1.6505864 -1.058617 1.1413383 -1.3199315 0.1283375 -0.43196523 0.38166854 0.95203674 -0.20584577 -0.9483849 0.58778805 1.3668664 -2.253116 0.73517597 0.8402128 0.060787648 2.5519032 1.7372566 0.55602145 -0.8074866 -0.43529144 0.16113204 0.71690565 -0.3134966 0.5794747 -0.61708635 -0.17801633 -0.96387976 1.6730993 0.39117303 -0.0047091097 -0.30080926 -1.2872019 -0.8603155 -0.1053476 0.41912848 -1.3849556 1.9170979 1.3121147 0.1500521 2.1518826 0.2204709 -1.1076541 1.1305858 0.16422199 1.3810828 1.3799663 -1.7674105 -0.23118731 -0.13904472 -1.2016991 -0.39301896 0.17941344 -2.5108008 0.4902319 0.3272 0.8587933 2.0234156 0.6582163 -0.012501448 0.7431847 0.3742408 0.51993656 0.71748406 -0.045842342 1.249538 0.10524813 -2.0424151 -0.22118165 0.59527206 -2.0192926 -0.57153416 1.7463186 -0.49640238 -2.1156204 -0.7799107 -0.43548942 0.46562576 1.6144447 0.8682283 -0.44647574 0.688906 0.85945 -0.6524193 -0.041160226 -0.78597695 -0.41610837 0.65086 -0.28726035 0.45940515 -0.13594922 -1.1087472 0.6664029 -0.13387264 1.1193311 0.5372185 -1.0218346 -0.08205452 0.9903138 1.3339677 1.3377303 -1.7108871 0.496182 1.0586227 0.30160642 -1.4265828 -1.2738391 -1.2871872 -1.5953263 0.6036897 1.5677285 0.035919577 -0.1996163 0.19848572 0.12488818 -0.23398538 1.217192 -0.12250677 -0.4316878 -1.255441 1.6428611 1.1737863 0.36237702 1.5665938 -0.30651212 -0.5086593	Thionyl chloride is a sulfinyl halide in which both of the halide atoms are chorines. It is a sulfinyl halide and a chlorine molecular entity.
45358941	-1.0358332 4.487856 -3.9384894 -1.6794835 2.2489269 -4.371372 -8.485909 3.1545074 -3.8485382 3.8277407 4.901642 -6.3666544 1.552261 7.2657585 2.303274 -2.6108882 5.4552283 1.7595102 -11.396904 3.855997 -2.8577375 -3.0812557 -2.7621272 -7.695397 -0.2599532 1.6019094 -1.8372164 7.7433143 -0.5915392 -7.1379523 2.2668009 -0.54358333 1.0130036 5.9494433 2.8819838 1.3366774 2.372873 7.450059 -0.676098 -4.335241 -3.400051 0.123495944 4.446115 -7.295009 -2.9220629 -3.8276968 5.7757 -5.138445 -0.8832903 1.4002181 6.589779 -1.3967841 5.012821 3.625169 -4.2718287 0.80620176 -1.3012115 -3.7288218 -3.0757904 -2.024197 -2.0693803 -0.44413152 -0.8731137 7.654576 -0.32750842 1.3566091 0.3636935 -2.2949946 -1.7421644 3.1393576 -2.056363 0.98571724 -1.7898942 2.1136146 -2.968889 0.029364169 -0.59349513 6.281067 9.784922 7.121232 2.65622 -1.7403377 -0.071238086 3.4033782 -0.86162883 -3.3251238 4.4380584 -1.2071381 10.169096 -2.1504588 -2.0199249 -6.4162536 -2.843122 -2.0123587 0.8858628 1.6672276 -0.02487982 -0.38949946 -3.9875562 2.6686757 -0.23966742 -5.0754232 -3.8849394 -0.76322895 1.0309345 6.5892167 1.5155143 -4.0756903 -0.78771436 5.013263 -5.2965007 -1.0778879 -3.3362658 -5.688765 7.130489 -3.4522216 1.68307 3.8745291 0.14092323 7.6126237 3.88906 -2.1278343 -4.5968738 0.67512846 8.016576 -9.463282 7.0130525 6.3099985 0.7646601 4.718843 6.8705797 -2.2359455 -9.770274 1.9558604 9.510137 3.8081477 -1.0882081 -3.5187788 2.449014 3.1882968 -4.0079584 2.1580205 3.2607996 1.4898467 5.191963 -8.160204 -3.9582627 2.207665 -8.754516 1.7758001 5.566364 -6.628368 -8.373392 4.2031374 -1.6557472 -1.6418393 2.8087726 1.3186486 1.5388663 -5.095137 0.19772719 -1.2997725 -4.679397 -2.1718462 3.139715 -2.8328373 11.493616 5.181747 -1.760926 -1.3324902 -0.59621614 0.22409114 7.583193 -1.953084 3.7180085 -6.3799973 5.1869493 -1.3838223 -10.953831 0.0050686263 6.2307105 0.91387385 -5.711041 -2.872918 6.4494023 1.4280847 -8.525654 4.2890205 -0.7966051 1.5813854 10.77998 -1.3163034 -3.1611521 -1.4607329 -1.4560602 -4.2917757 3.2970102 0.40239102 1.5573388 1.5074726 4.9227967 -6.6082683 1.7244034 -0.18760382 2.4530218 0.17536755 -0.07869198 -1.2266035 4.2170405 2.1654942 -2.690241 9.218843 4.361443 -1.6491339 7.746603 2.8855634 -3.2455509 5.3009086 -0.597764 -0.94204736 4.417765 -9.159019 -6.9401298 -3.2907126 -6.238639 -0.337417 4.169087 -2.7786443 3.3699877 -0.6950355 2.6293917 10.209089 1.8739437 -2.8879035 -1.3969114 3.4611783 -3.6905804 2.5589466 -0.47473532 -1.8334763 1.6199782 -5.533945 -4.1651773 2.7054355 -3.2534223 -2.6349251 5.0103073 1.3200034 -7.292029 1.9575423 3.5026522 4.694525 7.4249344 1.8580822 -4.8128376 -0.33725652 4.941318 -6.162266 1.5896763 -7.4230103 -2.19142 -1.1223289 -4.246025 2.4229784 -5.089657 -1.8312503 1.0925056 -0.46480143 3.2579865 2.6432538 2.5802684 -2.8260088 0.78757286 11.490256 14.051961 -5.316034 0.14954555 9.015354 -1.1084784 -3.2558155 -12.000914 -9.149333 -8.204223 6.78403 2.3166676 -1.7129686 2.2007685 -2.9191728 5.4546413 1.6069164 3.3335204 2.577666 10.984455 -1.075017 1.8914919 -9.749709 3.4708726 3.484644 5.5693316 6.1218023	(R)-citalopram hydrobromide is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of (R)-citalopram and hydrogen bromide. It is an enantiomer of an escitalopram hydrobromide.
3081660	4.3079915 21.985579 3.7056916 -6.4639745 7.523499 -26.233522 -5.1153636 15.810187 4.1924777 13.508309 14.5330305 -13.755698 -0.87944573 11.283318 7.378581 -8.796894 8.612622 -0.7249983 -33.687225 15.492682 -20.41663 -16.895428 -19.29741 -16.74504 -15.373963 5.78268 3.8377905 18.305555 -7.2007585 -14.602633 -1.6967624 0.13197753 4.652235 15.0743885 17.202503 8.376973 6.23418 17.67325 0.4442715 2.541508 -13.794842 2.9329822 -2.999527 -8.910285 -20.057032 -1.4319259 10.298126 -1.1151222 -3.0023057 10.003783 21.340832 -0.34409434 11.86973 11.248906 15.960393 -4.8656845 1.582709 -2.9108489 -10.228865 -12.347919 4.4267654 -10.866473 11.211047 15.918734 -5.8023477 0.3100527 4.2910776 1.482628 4.913258 5.2579846 0.18011472 9.9071455 -21.165188 9.219352 -0.8558227 1.9539367 -18.44052 10.515036 6.124858 8.631753 -6.3725247 -10.314775 0.12392749 7.793984 0.22577146 -2.9378943 13.271473 4.9560885 16.726355 -9.872697 -4.9306993 -4.629588 7.0139585 4.3080087 -5.6480103 -0.53849757 13.59397 -2.5972378 2.3650098 1.9698732 8.339759 7.871477 -12.587086 -3.2535696 1.0548278 -2.2854831 2.1486845 -2.2296197 7.971608 20.756735 -17.229822 -6.937011 -13.29195 -3.4093475 15.265883 -4.5602083 -0.19615437 1.9831315 11.974037 14.087225 15.681783 -1.6030078 -26.677164 -0.7022284 13.83783 -22.246937 28.049582 15.541888 -2.9785435 19.408407 14.192348 2.134721 -19.357517 19.232483 27.957016 1.7632109 5.6534953 -2.0736763 25.716797 17.587072 -1.8592901 -5.0100584 4.970017 17.480967 30.063211 -23.669313 -6.705341 24.924599 -25.67626 5.599369 20.47609 -2.6328406 -27.115627 4.393731 -8.366349 5.8445826 20.18832 19.612633 23.312807 -15.184274 -13.955469 0.6264986 -22.895918 -10.141882 9.527362 -11.598492 33.409534 11.59019 -15.714411 -3.9860866 6.195157 9.791939 14.968765 -6.5846486 3.2232485 -8.360209 25.224867 8.128761 -4.6891427 -3.574747 5.5991225 -3.1307688 -8.538546 -2.1718833 16.880634 2.2775946 -4.1579795 -3.3547447 0.98875767 -2.5263507 18.591444 9.269305 3.3163407 -6.7692323 -6.9774327 6.721177 3.6086354 -3.0099316 -3.2013125 -2.6203823 -7.861474 -14.2119255 12.521398 16.521473 2.6855445 3.8780894 2.8104267 -4.196446 14.121699 14.23538 4.7586813 7.7848396 0.67882955 4.538573 2.9488058 12.394203 -7.4176164 9.592815 12.140484 -2.6078765 -2.3584127 -12.58987 -9.937372 6.8946176 -17.64863 -9.643765 -2.8302789 1.6435369 1.9234543 -4.0646253 0.17409892 15.18306 -5.9284983 -5.4581213 -2.0466979 2.017245 15.833325 -3.7080557 -2.2644165 -5.10307 5.949891 -1.2077293 -3.1686003 -4.8029613 11.35571 -4.3127604 2.1905124 -9.1808815 -5.2516627 -0.85266423 14.386214 10.636997 6.4719334 -0.38186595 -4.1963544 8.440184 5.689223 -21.525396 -4.967779 -5.0656605 -4.017214 -9.827125 -6.8402805 -0.91121924 3.621011 -4.8432918 7.5928226 3.457937 8.372113 -4.492852 0.49267185 6.02255 13.633654 0.15916139 25.635986 3.7540884 -2.52103 -10.82157 -1.2473085 2.3015456 -0.28255275 -9.424602 -9.642471 3.1614492 13.098064 -11.088485 2.2571843 -6.8318334 10.664109 -6.3262396 14.375713 -4.0243726 16.408878 -6.270282 3.1233432 -17.763737 -2.0454397 8.184449 6.677408 8.8127165	3-phenylpropanoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-phenylpropanoyl-CoA(4-).
5459849	-0.45081905 4.6821446 1.9477714 -3.0899343 -3.3614333 -6.6216364 -2.1537046 1.1862047 -0.84107727 0.9682792 3.524069 -4.3813477 -1.6101925 0.9212147 -0.98883146 -0.26239637 -1.5475172 -1.1517859 -6.639842 2.6116862 -5.0794744 -4.8205614 -2.1147401 -3.80397 -2.0569088 2.1427226 1.7637618 2.0250225 -1.0891876 -4.5594583 0.13253021 -4.0699787 -1.2100605 2.5103533 3.5420728 2.811402 -1.4441719 3.1276944 -2.0022018 3.7341383 -3.0822923 -1.1034766 -0.8151948 -0.9673509 -1.9918576 1.54904 0.0067797164 2.3424513 -2.330031 3.992807 4.2234154 0.97592354 1.5056702 1.7173401 2.8860192 0.38735458 2.3250077 2.0673497 -1.4859567 -1.0836318 0.016756188 -3.3328505 2.8442862 2.9018104 -1.2774752 0.356393 3.1680436 0.31004363 -1.2773182 0.18224025 1.4157469 3.8302798 -2.611377 -0.30800146 -3.2470055 -0.705686 -2.6489222 0.5517773 0.12962201 2.1124704 -2.843414 -3.4115212 -0.27672493 1.0251797 1.8590376 -3.338683 1.9838954 3.6442082 3.6160812 0.97172093 -0.53025556 -2.4030006 -0.93217397 1.1706216 0.67007995 3.4695349 0.43819273 0.82626307 -2.6327891 0.252621 3.0783195 -0.24524713 -3.214646 -3.5403364 0.083962 -2.7340841 -2.832245 3.2749019 -0.15391962 0.3657989 -1.2652284 -3.14043 -2.0305693 -0.5518391 3.1476047 -1.3982131 -1.5553001 1.4602629 2.366787 2.2661972 2.2086382 1.1395332 -4.3988605 -0.6309581 0.5559369 -1.7134215 3.336989 5.713945 -1.7764872 0.42888662 2.4579272 1.9788225 -3.464337 1.926824 4.4831014 -0.55693275 -0.6581976 -0.92195654 6.8281713 -0.38707635 -2.1648993 -0.5676009 0.35844517 3.4083226 5.5888906 -5.0058074 -0.22039603 2.2881114 -0.2573795 0.8210157 0.5014161 0.6100282 -5.362143 0.40558293 1.665595 1.0921826 4.011446 2.525261 3.5884361 -0.9132015 -3.5436232 0.5611743 -0.68984634 -2.9598632 1.2819704 -1.207115 5.662727 -0.42703882 -1.3206596 2.655699 -0.08445531 3.9781322 1.50226 -1.5125934 -1.8822367 0.5834888 5.747229 5.323021 -1.8533043 -5.25592 -0.36502922 -0.9925953 -4.5756364 2.0259788 1.2112765 -0.84714746 -0.23517166 0.27963874 2.7463758 2.2477694 2.8145282 4.204364 0.79025084 -0.79626286 -0.123083904 1.8850029 1.9162413 1.4486523 -0.58782166 -1.6526699 -0.9289583 1.4882274 2.3648636 2.0709274 2.4021757 -0.7993454 -0.4119193 0.33922338 2.0054505 1.1415536 2.8106012 -1.1550303 -0.6305722 1.3850315 -0.0397294 1.9838358 -2.843224 -0.081452355 2.8057926 -1.3666602 -0.59676325 0.6364107 -0.117518276 2.741511 -4.4958663 -0.9849553 -1.3192228 1.9208788 -2.9465275 2.537257 0.60024035 2.2625868 -1.4760972 0.14741488 2.5487285 -3.1273084 1.7311735 -0.27971223 -2.7237763 -1.5602297 0.560158 -0.55679005 0.542422 -1.2683349 5.0675426 0.23819686 -2.0137277 0.061736412 -1.2618712 1.583581 3.6187272 2.133331 -0.5822913 3.4068153 -0.08396754 -1.3574568 1.9331018 -2.3374226 -0.29103363 1.694032 1.6374965 -2.5325897 0.492877 -0.5292868 -0.17761603 1.4207455 1.9248946 0.28631493 3.8939595 -3.1452827 1.5577056 -0.027505293 -1.8080212 1.1182554 5.4812603 4.1790733 0.21980925 -2.7935495 -0.479518 0.113325834 -0.877528 0.34547243 -0.34777856 0.63508505 5.6242356 -0.952162 -1.3699065 0.7553302 3.578785 1.4126575 3.9432163 -0.5312854 4.9574475 -5.1372695 -1.1513199 -4.776298 -2.7702017 0.30135736 3.678318 1.7530887	L-arabinonate is conjugate base of L-arabinonic acid. It is a conjugate base of a L-arabinonic acid. It is an enantiomer of a D-arabinonate.
251624	-1.916733 4.027015 -2.1828144 -3.660425 -1.8602514 -6.0682206 -5.678257 1.823215 -1.2729675 1.20919 7.6033034 -8.109932 1.5897559 11.859376 5.226586 -3.4047315 4.311097 -0.18214107 -10.929003 3.693324 -1.6261094 -5.9678683 -0.40438592 -5.2485075 -0.96301997 -1.6737733 -2.0080342 10.456689 -2.72395 -5.555858 0.87702936 -0.49288562 2.395843 4.5012226 1.2123048 5.501218 -0.037489705 2.8852477 0.61163694 -2.4856648 -0.63926005 5.895682 2.919805 -9.4929905 0.44129276 -5.451402 6.6578074 -3.8981028 2.7224317 4.4336014 7.7134776 -2.525945 3.9499 4.583994 -0.7060013 1.9075692 -3.7227914 -4.8879128 -3.9254112 -0.691959 -0.70532656 -1.3092422 -4.420742 3.8781648 -1.901104 0.50459146 2.0905464 0.8933046 -1.3785064 3.239424 1.0923368 0.9530585 -3.777401 1.0111308 -1.3499019 -2.602619 -7.2212 9.438222 7.509901 7.8802876 1.1853259 -3.506661 0.7687913 1.7447773 0.69884676 -2.347815 0.3835606 -4.7068872 10.227374 -3.9669187 -2.6419568 -6.1174526 0.116018385 0.033000812 2.1207414 2.54681 3.3953266 1.8685058 -4.1337876 -0.80866796 -1.540421 -9.149602 -6.122885 -2.214255 3.3116055 4.341041 -0.86063087 -9.023035 1.7777263 3.9439952 -4.44885 -2.57398 -5.8578215 -3.7975252 7.1376357 -3.1269684 3.246761 0.13762885 2.0246828 6.5845003 2.1497164 0.14418553 -1.8602316 -0.76161563 8.372619 -10.228869 7.3179865 5.157406 -1.7974939 3.8068006 4.4451504 0.5371495 -8.641384 1.3225021 8.2386265 6.1360188 -2.5169823 -0.958105 4.8208113 8.1947 -4.16708 -0.91753745 -4.1073065 2.973289 9.815169 -10.356271 -2.903821 0.5965372 -5.903903 0.64143246 5.8899093 -5.136379 -14.466902 2.8656693 -0.1792706 -0.11696249 3.5274916 1.3448348 2.6491609 -8.933582 -2.8757951 1.3198459 -2.135539 -4.6295185 5.417552 -1.013755 10.307404 7.3266816 -5.6666493 -3.327254 2.1794982 4.457911 4.51632 0.18551002 0.88297516 -4.7337713 4.356488 3.0829353 -4.9350677 1.0947614 4.6158285 0.57812524 -8.676908 -3.0689318 2.1876488 -0.43204486 -10.895318 5.6416044 -0.95036143 0.9326848 6.116765 -0.9751259 0.9863315 -2.3834481 -2.272863 -4.629444 5.3734674 -1.7680259 -0.26904804 0.06763614 0.7399159 -7.258325 1.2334218 4.19557 0.0009345226 1.7106496 0.004106611 -1.7621262 6.53235 2.63821 -2.687953 6.73865 1.348693 -1.5185276 5.4364705 2.031364 -1.5713362 4.49297 0.48191035 -1.1292152 3.7317843 -8.946675 -8.140222 -2.579451 -6.339277 -0.47407588 8.590892 -2.006851 2.7364352 -2.3245592 3.9328082 11.382654 2.5782986 -6.6310472 -1.340169 0.37526983 -1.4125366 -0.5845753 -1.5898023 -3.8818038 -0.14020923 -2.3129473 -4.3084626 0.40399227 -2.3175614 -4.4738064 4.76955 0.72146815 -5.0810533 -0.30253667 -0.055395942 5.7083526 4.0285897 -1.5736674 -3.8408062 0.72408867 3.4778495 -2.7721796 0.99787736 -6.996039 -1.9668988 -4.3007364 -6.143036 3.748404 -7.6582136 0.447586 -2.1276715 1.3933715 0.051847473 2.4932582 2.5319352 -3.9715452 0.92821777 11.004009 9.7409315 -5.018519 3.4314377 6.6964316 1.978172 -1.4146178 -11.751463 -7.418655 -5.9763284 8.054466 3.8709342 -3.070242 2.6888394 -0.11703396 8.34554 1.1038798 3.1022835 2.8103118 9.909075 -2.8383644 1.3162112 -7.634271 1.429937 0.18809268 1.1708233 7.1137567	2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by a methyl groups at positions 2, 2 and 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
46878484	-0.37925273 1.1701261 1.4796616 -3.7590675 -0.6458658 -4.4921827 0.0103752315 1.9400392 -1.1674815 2.3500962 3.6921136 -3.0599055 0.1783738 -2.9114246 -1.0749114 -2.6004026 -2.3876774 -0.7570671 -2.4734218 0.98546517 -4.6577635 -4.4426117 -3.6841757 -4.6489677 -0.65185577 2.2356048 3.0973277 1.5475445 -0.76023275 -3.7195745 -0.7124085 -3.8149595 -0.11512428 2.7543359 2.1402252 2.326774 -0.14591014 2.8364797 1.1088419 4.629229 -1.7758383 -2.385591 -0.41772175 -0.29786634 -2.7942815 1.3529878 0.19560553 1.2135882 -2.101985 3.2742646 4.397391 0.026228264 2.0721283 2.3877633 3.0725775 -1.1036186 2.4185164 0.10530349 -0.84482896 -0.30017084 0.72009844 -0.8530517 2.1327324 1.3091893 -2.2525191 1.949291 2.1625621 -0.5716953 0.80613315 0.03814882 0.8483909 1.8479733 -3.461426 -0.2950331 -2.5518167 -0.37333974 -3.0288625 -0.6209326 0.11864054 2.2342575 -3.6490924 -3.172515 -1.4161717 1.7637615 2.3450115 -2.589125 0.7849405 2.5368347 0.8245743 1.7052144 -0.73140585 1.645402 -0.35910794 2.063745 -2.1582077 0.7295102 1.247186 -0.76839197 -1.3601139 -0.2706256 1.7861265 0.88476276 -2.2930942 -1.7050853 -1.2373003 -0.8592986 -1.1575525 -1.1979795 -0.12730719 2.923313 -2.4720922 -1.6619818 -2.6543634 0.6896476 2.95805 -1.4736747 1.1133618 1.1624529 1.8879082 2.593273 2.8585546 -0.3098626 -2.202752 -1.1309652 0.29866338 -3.2536483 4.2305107 4.3410325 -0.43639565 1.2835517 3.7573574 0.6381525 -3.8103466 2.6641705 1.9572471 0.036449388 0.095774196 -0.75706387 7.043432 0.29745072 -0.55640113 -1.1770997 1.3461757 4.71768 4.1055293 -4.6483307 0.503416 3.023064 -1.9003365 0.65217793 -0.17936425 1.1892147 -3.3401833 0.50665534 1.0911918 -0.6526225 4.1791725 1.8177502 3.1316361 -0.50194013 -4.5815506 0.90065205 -1.0594058 -3.523838 1.7521739 -4.049684 3.1490886 1.9518616 -4.6622076 2.1320002 0.12810995 2.9976711 0.52774763 -0.27473176 0.6815033 -1.8462818 5.1921206 3.9245324 -2.6631238 -5.8664546 3.4649706 0.33178565 -2.4410143 1.561972 1.381055 0.27338693 -2.2508535 0.6751787 1.6529903 2.3186975 3.1953876 4.9304605 -0.03316094 -1.0932606 -3.0862696 1.0113108 0.9531312 1.4519552 1.3072352 -0.09811408 -3.5133626 -0.49341437 0.9716923 3.1051576 -1.0847905 -0.9482628 2.2656822 0.917191 1.3854184 2.4752812 -0.7139018 -0.35488856 -0.27483603 -1.1064407 1.386967 1.1145009 -3.0683682 -0.83364505 1.5893946 0.8513461 0.8232892 3.6660428 -2.3423455 1.4807122 -4.1036525 -0.009133212 -1.0398247 1.286464 -2.6403012 2.7616603 -1.5036099 2.1885319 -3.422351 -2.1545467 2.8234262 0.024249047 2.1034997 -0.6766852 -0.22975062 0.7311387 2.8861587 1.5524592 -0.44517797 -1.5108453 1.2095428 -2.0164409 -0.55356514 0.8166016 -2.9808002 1.7094241 3.7518058 1.3956448 0.54872113 2.2795188 -1.797151 -0.18694293 2.7300181 -3.6959856 1.7914332 -0.70378536 1.0192313 -2.7340305 0.2690904 -0.8555179 0.712813 1.5266705 2.07926 1.8437403 4.9846735 -1.6494002 -1.397443 0.543771 2.780691 3.3164568 3.7443705 -1.0253247 0.49667972 -0.057429127 -1.0866076 -0.81049937 -2.4735065 0.40004584 -1.5985144 -0.40021306 3.8898625 -0.6577239 -0.23533745 0.8400943 2.550453 -0.4206264 6.5740905 0.41470006 2.2656405 -1.8406464 -0.60665256 -4.449479 -0.27142218 0.4395366 3.8222685 1.4554605	N(4)-acetyl-L-2,4-diaminobutyric acid zwitterion is zwitterionic form of N(4)-acetyl-L-2,4-diaminobutyric acid having an anionic carboxy group and a protonated nitrogen. It is a tautomer of a N(4)-acetyl-L-2,4-diaminobutyric acid.
71768101	4.1783323 8.455706 4.5560083 -12.91571 1.8562748 -8.723005 -6.0393953 9.11423 -9.1805105 6.3846984 10.829759 -12.739427 3.0630295 -5.905582 -3.2093558 -6.9822545 -0.35043308 10.640953 -16.162298 -1.1318448 -7.8302627 -4.524483 1.6361465 -21.118567 -4.178886 11.415422 0.7401458 15.087379 -10.148468 -9.694317 2.1369998 -9.385149 -3.1343577 9.26897 13.068332 9.712402 -8.416242 23.261068 -2.6838977 11.956371 -3.8549879 -14.815073 -1.5767452 -5.67265 -17.049665 -0.15265572 -4.479358 7.062031 -2.1442966 11.842375 12.67151 6.937812 10.145592 9.223583 7.8067913 -12.475015 2.5666096 -2.258164 0.15459569 -5.3781953 -3.401968 -18.17665 1.3555539 21.609207 9.4436655 1.7392877 -0.034211367 -2.4887013 7.948118 -3.733788 -0.34334978 -2.1222565 -8.4805155 9.938447 -4.3442583 0.83375967 -3.2179985 11.431445 3.221183 3.128787 -11.655205 -2.516509 0.550569 12.339554 4.359356 -0.052931964 5.9361367 6.3095193 21.41981 -11.566913 5.104419 10.234437 10.188092 -1.84611 0.85883886 -2.1293845 3.80162 -0.34336326 9.718095 11.449695 9.324116 7.0590796 -8.899073 -1.6652768 -16.157269 8.603096 2.9631255 1.5465674 5.9536943 15.536656 -7.391869 8.450375 -14.643474 -3.5265262 1.6044983 0.04096532 -4.6915627 7.3526993 10.654318 15.329492 20.06959 5.606242 -9.448732 -1.6163726 7.696779 -26.501486 13.098723 19.676332 2.1975696 12.4225025 19.479279 -11.7077055 -7.240754 8.272626 13.397758 -4.000491 6.961834 5.707466 23.36501 1.3666962 -12.264852 1.8507488 0.39628696 7.8407197 19.18044 -26.889679 -8.423797 18.744642 -14.746358 2.5866075 4.876169 0.3469139 -12.642258 4.723259 -8.562257 6.3326283 10.317426 18.327694 26.797482 -2.5458157 -19.019844 3.9801774 -9.4713 -12.914242 13.008473 1.5705414 11.071216 16.395794 -9.3392725 13.566398 8.252293 14.934277 -2.8713138 2.708795 -4.7143064 -0.91199255 23.847815 9.263255 -21.085775 -21.185919 2.2068734 2.237059 -8.573737 3.0991535 12.112481 7.694471 -3.7123413 1.8034068 9.054095 14.812431 3.6983056 22.974195 -3.7700727 -0.9274381 -0.37255934 2.0675347 4.0393906 12.272356 8.81946 3.6548629 -11.516087 -1.2203732 6.2031846 6.571724 3.6329963 -12.510698 1.6140016 0.30762458 0.41299444 2.337586 -8.426045 -1.0095705 9.420471 -16.33718 0.66969556 -1.8488433 -10.90067 -4.474192 16.626684 -5.934649 -6.0650945 11.900061 -10.152656 9.697853 -31.599537 4.9257274 -9.258811 1.5304329 -11.381006 11.759211 2.7383242 4.022898 -9.202696 -9.794909 2.388751 1.9922004 20.968534 -0.056985825 -9.243152 0.23560889 -2.0645266 -4.6367426 5.9523897 -4.496481 5.228958 5.785919 3.7634492 -3.6411402 -6.951634 14.463367 11.163479 -1.8680282 -2.9533484 1.7289947 4.060719 -6.0685325 11.5570965 -13.030539 -11.464286 -7.057678 3.4564939 -10.582132 -0.6428514 -7.5685196 10.364819 -0.21218655 1.0517049 -10.272668 13.312028 -6.2427344 -9.069374 -6.60186 2.7365198 4.8240623 2.1036663 21.255404 -7.302799 -8.03092 12.906574 -7.171969 -9.591703 -0.26453692 -5.693732 -3.903766 15.106664 8.353683 3.376704 -4.6303344 11.50652 9.986053 14.598075 4.3823247 11.504772 -1.0336982 7.4923415 -12.610308 9.339387 -1.0390499 6.685862 9.242412	2-palmitoyl-3-oleoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol in which the acyl groups at positions 2 and 3 are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
25200725	-0.46192273 0.35953686 -0.14806956 -0.3209774 1.2834249 -1.3260696 -1.572125 -0.2740083 -2.888216 3.5536664 1.6127279 -2.7097418 1.5108701 1.0620859 1.7016025 -0.09101996 1.405672 -0.8202561 -4.4024644 1.3604558 -1.5516999 -0.37643355 -1.0735977 -4.4015923 -1.1743774 2.455516 -0.02641213 4.060769 -2.529601 -2.9994836 -1.6719654 -0.15579236 0.07336021 3.224892 2.8448856 1.289843 -3.6262677 3.0684025 0.7657552 2.2242615 0.47790086 -1.9184355 -0.72541696 2.8552835 -2.4845858 -0.46063378 1.22316 -0.67392826 -0.74279344 1.2459946 1.3684168 -0.13318485 2.3440738 1.7142478 2.7934983 -1.6118405 -0.95648503 0.8372434 -0.0005734116 -1.376202 -0.4925402 -3.3927426 0.78189677 4.1747136 -0.32474273 0.030858546 -0.815677 0.2629123 -1.3046626 -0.24684411 1.1089832 0.54858494 -2.5122929 0.79702246 -0.7140754 -0.45892212 -2.0887938 -0.5946904 0.62735635 -0.09372655 -1.9298215 0.37080327 -0.7186874 3.40253 -0.186109 -0.7611357 -0.62058043 0.19772725 1.921472 -0.96573347 -0.25292057 2.2437887 1.4502491 0.91726625 -0.20494705 -1.3130864 -0.49956307 -1.5258113 1.7392576 1.7431492 0.646752 2.1460307 -0.45987302 0.35343632 -0.13171504 0.6957431 0.830123 1.1654127 0.79019994 3.1905665 -2.137043 1.0618558 -3.7337523 -1.0446854 -1.3564427 -1.663639 -0.58256847 0.622129 1.9396279 2.5626812 1.8452848 1.040674 0.33040306 -0.58311045 1.9468477 -3.2662613 3.2728038 2.2781148 -0.9517738 2.3680308 2.356788 -1.5034635 -0.8955958 2.6081002 -0.32083458 -1.8109878 -0.19843791 -0.35758483 2.9917672 1.2562394 -1.880294 0.09688351 1.3680297 2.6710567 4.363547 -2.0598614 -1.303305 2.9171426 -4.194101 0.34895438 -0.53203905 -0.570686 -1.7596076 0.9886223 -0.80001974 -0.7527156 -0.803754 2.3459337 4.1324487 -1.5135028 -3.9876614 1.4910104 -1.1285152 -1.7965273 2.5800695 0.1512604 1.4442319 3.4870176 -0.8719754 0.68314123 -0.2765281 1.8278399 -0.34324995 0.5919224 0.28958705 -0.4225543 4.5618668 1.5700258 -2.7652469 -3.2153993 1.3341851 -0.080750555 -0.2809434 -0.92832386 2.612633 1.5551338 -2.377403 -2.1570687 1.5068254 1.7635429 2.6760654 2.58685 0.13228744 -1.4086611 -1.6433457 1.8801385 -0.093976066 0.4657731 2.6023538 -0.85116786 -1.2603327 -2.0123277 1.213421 1.0395664 -0.7446934 -1.4641677 -0.09504142 -0.8550489 1.6054517 -0.83606493 -2.4999845 1.6702251 1.9150549 -1.5111227 2.2607589 1.2571638 -1.459092 0.32803595 1.4068861 -1.4605714 -1.0024377 1.2511023 -0.3932639 0.8781873 -5.9038153 1.3469337 -0.13423327 -1.442107 -1.175062 1.2032025 0.80366594 0.72833985 -1.1897929 -1.1733407 -0.3120791 0.52884215 1.349364 -0.83324367 -0.40442634 -0.65393937 0.9170148 -1.1327677 2.1544456 -1.2530379 -0.2992104 0.31100917 2.5178802 -1.9898791 -1.0460297 2.9572906 1.4481093 0.3743737 0.075581044 1.3548957 0.18619527 -0.15807118 3.3201268 -4.029522 -1.9282869 -1.0469375 1.5428994 -1.9851937 -3.6507702 -2.873984 0.109991014 0.8202454 2.4588044 0.36901537 3.6019845 0.3985007 -1.7528323 -1.7741258 2.1504617 3.4154866 1.2701988 0.7190274 0.22405943 0.036541298 1.3592718 -2.6358695 -2.3352792 -1.1749303 -2.1364558 0.36081332 2.9973326 0.9519419 1.1403172 0.0072277635 2.1417916 2.3162875 3.0791798 0.6983585 1.1544359 -0.6556859 1.352775 -0.68260765 0.95792 1.942018 1.8547698 -0.4307403	4-(methylsulfanyl)butanal oxime is an aliphatic aldoxime resulting from the formal condensation of 4-(methylsulfanyl)butanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
126843480	6.061483 9.274923 0.0015818328 -3.7987525 -5.5157766 -16.663383 -3.8313625 0.15526524 7.268898 10.620716 4.6326823 -9.171486 -5.909313 11.319175 2.5015168 0.64734715 12.059399 -5.5365295 -19.6876 10.96698 -10.485385 -15.01661 -12.354592 -4.75859 -14.16983 4.5571 3.502307 18.27948 -0.5797991 -8.127632 1.6139005 2.2609618 -0.10298261 11.423297 19.879164 0.31616536 -3.9024875 8.623877 -3.9372408 2.2027147 -11.82783 3.1686497 9.269173 0.010190293 -4.578517 -2.1841009 2.9615436 1.8889298 -3.0784185 15.496859 8.4566765 -5.3343673 9.36121 -1.6367718 10.210691 6.481971 -1.1412988 10.645892 -2.691169 -0.5264071 7.8856 -11.617954 -2.0166473 13.994156 -8.218374 -1.8012435 4.9893146 7.1142817 3.5330021 -8.242691 -4.5697136 6.4735775 -11.3231 1.726352 3.9207585 -9.635936 -11.730983 13.918698 3.3016057 6.204568 -8.288784 -6.483028 -3.592973 9.776378 5.478282 -9.605188 8.630334 -2.1329856 14.789823 -6.822177 4.4517093 -2.5034282 -3.3230226 4.5724516 -3.7271502 2.8205447 3.5030506 2.0126746 -3.3338823 -5.179604 5.5604305 -9.068505 -15.17619 -0.05383247 9.653064 7.0790153 -10.239183 -7.392246 -6.2889733 10.428892 -12.182716 3.867845 8.010252 -0.87070334 12.43415 -10.585708 -1.8201385 4.1631384 11.030277 10.966288 8.094558 3.5431416 -9.11961 -5.4628325 8.481246 -19.372162 17.630796 8.927235 -12.292392 11.288683 4.4792767 3.4805336 -15.188671 8.786763 18.335283 3.6101055 8.8353405 2.982724 16.305634 13.170844 -10.112162 1.4220679 2.6583993 6.220581 11.023125 -9.132824 -10.497457 12.808592 -10.94701 2.397494 1.2346771 -0.13762063 -10.288689 2.7394028 5.0987263 0.5243257 15.980783 8.666029 15.703707 -6.0429354 -18.184221 2.6127992 -9.87532 -5.2236185 -10.341952 -4.823127 22.986067 7.1610584 -11.067011 -2.962245 2.306274 9.652173 4.3781395 2.2766309 -4.4928126 -2.4124901 7.743561 16.021992 -5.478714 0.85489875 -5.980663 6.136519 -13.187828 1.0752401 6.5374827 -0.9773574 0.8378768 -5.7868752 4.777857 3.8116362 11.457388 11.378254 7.14432 -4.433282 2.6413994 6.066461 8.861779 2.9638662 3.6821616 4.918009 3.2112176 1.9068564 9.751299 13.617935 7.0635595 5.2665687 3.3306952 1.0442442 2.7903883 10.650005 2.039884 -3.035279 -9.873837 -7.9626184 0.33419967 6.94281 -0.2672614 -5.1012664 2.1604383 -2.488353 3.0666497 -6.8295813 -5.999761 5.7312307 -2.0235877 -11.052697 -10.098967 3.5536072 0.70312124 8.02264 1.34565 0.13053736 4.113675 0.879738 1.4330616 5.123917 11.05574 0.4949737 -6.3490396 -10.789963 -8.793397 -2.3303826 -5.158856 2.788036 -1.3110347 -0.20835845 -1.1808115 2.3974154 -4.208784 -7.0269227 7.235783 2.055707 -6.894567 6.3447256 3.754494 12.822308 6.6801953 -11.236476 -2.2441182 5.345435 -9.143048 -0.9862503 -2.8615649 0.63371867 -3.5391889 -4.446923 5.274649 -1.9115855 10.393077 -2.0316882 -2.9413393 -1.5915117 -2.4761627 6.1266785 15.435216 5.9459114 -2.528908 -6.6429167 0.4773068 -4.413921 -8.231048 -4.950869 3.4513495 -0.07609479 4.565427 -11.980757 -14.21843 -5.8140583 15.339294 5.678452 5.126352 -5.80259 20.379614 -1.6833675 -3.5066028 -18.638258 1.034686 -5.8163967 6.745363 6.5610404	Hyodeoxycholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).
20843362	-2.4400187 3.08313 1.3716701 0.08318979 1.2248993 -12.674437 -0.4676888 -0.017385168 3.4814997 5.2352014 2.016728 -7.4720244 -3.5952687 4.8030415 4.821576 -3.621553 1.9235675 -4.338856 -17.186804 7.351444 -5.9802136 -7.6410003 -5.029573 -6.9020905 -4.1534624 1.9065447 0.4091414 5.594117 -5.1134815 -5.76836 -2.1493006 -1.60904 0.7704133 8.450492 8.917119 2.9770849 -5.9570704 9.21228 0.79304373 1.8350725 -5.521266 -0.50382614 0.5536741 4.798374 -6.100804 -0.6788942 2.2105892 2.0197237 -1.7357926 13.079482 5.0628324 1.2097039 8.4908695 3.483706 8.020535 0.5197123 -4.619876 4.2613354 -1.3247266 -2.9043796 2.5502892 -8.486188 0.8825854 6.388929 -4.133934 0.47386667 0.8298422 1.0937839 -0.51268727 -2.3821325 2.3837247 1.0967034 -5.1783333 2.0576637 -1.3577188 -4.7962675 -10.422763 8.002543 0.72515905 3.645943 -3.4348664 -4.619001 -2.1704152 5.3246984 1.2340404 -0.9976759 2.8759947 3.0189755 6.652225 -2.3116467 0.20266356 1.1495342 -0.7837737 3.0308695 1.3868468 -2.64667 7.050213 -0.37333465 1.0880895 0.8729946 1.4988668 2.989732 -8.958457 1.3531382 3.543046 2.8565855 -0.4772179 1.235332 2.3063006 4.7539134 -8.523997 4.046081 -0.27254993 -3.232716 5.0398197 -3.6021445 -0.84821653 3.9932399 5.1172285 8.579559 8.187013 2.0399358 -7.418214 -5.0722117 5.4277334 -10.843099 10.966437 4.783151 -4.726412 6.94068 3.8146987 -0.19847596 -4.9949265 9.958626 9.551042 -0.2775725 4.224749 -2.0938249 9.608143 6.389436 -8.064454 1.0778904 2.2186706 2.586728 17.297796 -4.6005406 -6.618001 9.600792 -7.9859548 2.166193 6.032914 -1.2371399 -4.2431135 1.5441777 -0.42952442 4.28188 8.846866 6.0383825 13.209124 -2.148071 -11.843169 1.4314966 -6.980121 -0.18441701 4.6400747 -1.7889892 15.906627 5.74878 -6.1438494 0.45638108 6.189216 8.738021 4.323619 -0.15942784 -2.5989637 2.4999363 12.063589 9.609499 -4.002257 -5.1099644 -4.010495 4.290883 -4.905146 0.12715459 3.2854474 1.109731 0.42955938 -4.4153414 4.1342735 1.6365829 5.756055 7.060054 1.9978637 3.8201976 -1.1683384 3.0780973 2.2650697 2.9433744 2.2702 -0.39540023 -2.5161119 -5.3301706 6.0620046 8.152636 3.0674348 -0.89149714 -1.5190222 -0.45099574 2.0604227 5.120703 -2.1390934 -0.18615063 -2.2915258 -2.8890958 -0.6944732 5.909422 -3.2372847 -0.27347934 3.1357715 -5.667679 -4.3020186 -0.24284895 -2.1669745 6.1778398 -8.003977 -5.136288 -4.883016 2.6074853 1.8036436 3.7551756 2.3137758 3.7649055 0.7053326 0.8596589 -2.1362398 0.46811298 8.738839 -0.23722364 -9.676534 -3.3439307 -0.76681817 -4.0938835 1.4539082 -1.3441068 2.9831755 2.1266835 4.856173 -7.196735 -3.197686 1.0054775 2.5043094 3.7537801 -2.392486 2.7709591 2.4707797 3.142246 2.5933602 -9.85637 -5.2822404 -0.061249137 -1.2079945 -5.319393 -0.55175865 -2.396823 0.6381258 -3.8256865 4.4538817 2.7348902 6.9549284 1.8456616 -1.3524859 -3.249744 0.9957248 6.9879427 9.687953 6.555669 0.08638407 -3.7630193 6.1857734 -1.3461082 -4.2560973 -2.8622692 -1.7973884 1.48436 10.880709 -5.2905726 0.94761777 -2.3439898 10.456047 5.5196137 8.219092 -3.4765024 11.600392 -1.606104 2.3819988 -8.190419 0.15710875 -0.31297112 8.129914 2.934883	Pentylglucosinolic acid is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of a pentylglucosinolate.
90531	0.5947926 4.883826 -0.96046335 -3.512418 0.20980191 -4.6335983 -4.2616687 3.7130249 -1.9166014 1.5998507 2.947516 -4.0567718 0.5218771 0.97825915 0.9304555 -2.03585 1.7069364 1.7274685 -6.4574747 2.1227536 -2.936054 -2.3609464 0.7973754 -6.8868504 -0.15707172 -0.9630707 -0.30517745 4.4190083 -2.860364 -4.8186207 -0.446324 -2.733025 0.72580975 3.511829 1.8659189 4.2555785 1.0327647 5.1432323 -0.29460427 3.2522871 -3.1015975 1.1612048 1.261259 -3.5058367 -3.9930906 -0.9657402 1.8655566 0.39594924 -1.3829496 3.3979719 6.087612 0.6513034 1.6749096 3.4939873 0.34406966 -2.8964064 -0.7585498 -3.5491107 -1.5762366 -0.38368395 -0.59039265 -2.981771 -0.05418344 4.4733963 -0.20380534 2.953508 0.20095554 -0.18712145 0.8247746 2.1583893 0.2232076 1.3776492 -3.4462392 1.3919687 -1.8704745 -0.26628622 -4.1685205 4.0586824 3.238636 4.3311214 -1.2527022 -2.8870406 0.954533 2.546939 -0.4809311 -1.7657675 -0.4639506 0.6916485 6.4956775 -1.904554 0.1470822 -0.89494306 0.8799298 2.0744958 0.30484712 -0.1489955 2.040831 -1.8273976 -1.9239442 0.8411795 -0.39013088 -0.3308406 -3.4237356 -1.8275118 -0.4277947 1.0627187 0.17323951 -3.2318494 0.5738219 3.174919 -1.1728522 -1.2383327 -4.5105553 -0.9425888 3.0073264 -0.8577313 1.827933 2.9945362 1.9584942 4.5371923 2.932539 -0.53148186 -4.059148 -1.8633866 3.7468 -5.8304243 5.1298766 4.65707 1.154036 1.8771284 5.8266954 -0.74716026 -5.737916 4.089307 4.4426374 2.4477515 -0.7053228 -1.7462027 4.8899527 4.058276 -2.051783 -0.14642188 -2.3821108 1.839621 7.5302505 -7.8084273 -2.2937667 3.8380053 -4.0453014 2.1959167 4.348788 -1.9958895 -6.273512 1.740599 -1.164329 1.0682086 4.381273 2.0022402 4.7122474 -4.09795 -4.5560064 -0.87346256 -3.4029574 -2.0157778 4.0938287 -2.6114078 7.6769767 4.2979975 -5.4007363 0.43699023 2.3673184 2.5023966 3.454351 0.40820438 1.120394 -1.162586 6.5575633 3.3066244 -5.252945 -3.8679378 4.282922 -0.83311105 -4.950149 0.11277461 3.2007508 1.3727953 -4.394236 1.6756552 -0.120006725 1.9908925 3.4607768 2.3969002 -0.042927265 -0.839062 -3.1341844 -1.8117542 2.7652652 2.1434474 0.45687315 0.08138881 -3.8401904 -4.041414 0.2621416 4.22104 -0.33418357 -0.83100486 2.2525115 -0.7700304 3.276249 3.5782852 -2.4463472 2.0859237 2.2365806 -2.0198421 3.8999166 0.84850603 -4.2011423 -0.7603376 3.395735 -1.9700117 -0.08656857 0.018457502 -5.981592 1.0212611 -8.61769 0.83291394 0.60155654 0.58072186 -0.78056186 -0.5761794 1.7789633 5.6854224 -1.6924965 -2.3814235 -0.7876478 1.3444762 2.2713017 -0.17798297 -1.5706027 -0.0115010645 0.13733117 -1.6578357 -0.39005443 0.8881371 -0.03129685 -2.8862157 3.1395545 0.48530114 -3.5587595 2.490925 3.8659306 2.2291546 1.3161029 -1.375849 -1.9981368 -0.66524184 3.2586896 -4.084068 0.37324396 -4.187202 -0.04924871 -2.565707 -3.5013309 -1.5181632 -0.96871376 -1.3672342 -0.5474122 -0.7763495 2.004706 0.50858015 0.9540965 -1.6775403 2.8107514 5.7360415 4.835706 -0.17774945 -0.34927082 0.14537698 0.5324267 -0.8125744 -4.328847 -3.2612789 -2.142365 2.0853262 3.4501874 -0.47873712 3.5550025 -2.0924988 2.7387826 0.5198114 4.318265 0.88588667 4.8435707 -1.9755564 2.302288 -4.5742273 2.1065032 -0.43052065 1.5916407 4.9995985	Monopentyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of pentanol. It has a role as a xenobiotic metabolite, an anti-estrogen and a rat metabolite. It derives from a pentan-1-ol.
20057359	4.483078 11.903152 6.311198 -15.720668 5.160298 -17.92432 -5.702309 10.987757 -7.3203034 7.9013395 11.529377 -18.121183 -1.489305 -3.7055058 -1.0361683 -8.83671 -1.5427837 8.484808 -28.741022 2.6971445 -13.641768 -13.643636 -3.7560878 -28.764748 -9.40006 17.969942 2.8930337 18.057667 -11.23259 -12.6720705 4.080685 -10.766588 -0.594325 15.25159 21.155357 12.509317 -12.56794 31.65842 -4.4320354 14.720581 -9.164607 -19.20702 -2.042038 -2.7421243 -20.824787 -0.3442738 -6.154294 9.739486 -2.0800862 22.156607 16.85557 7.705239 16.023867 10.659749 15.836092 -14.646887 2.1735425 2.284996 0.9946464 -7.7857413 -2.6271367 -25.439632 3.4268968 26.991074 11.111528 0.5091549 -0.17728561 -1.4857826 5.082455 -8.705156 -0.34034988 -2.5011182 -12.072599 13.897963 -4.293397 -0.6714654 -8.220644 16.115862 1.2310412 3.8800678 -17.900946 -6.430911 0.11253205 16.194908 6.382796 -1.7410908 10.670428 6.766781 27.549706 -13.911383 5.7191277 12.619804 11.4436655 -2.5514898 1.905971 -3.9167714 5.406605 1.905609 10.119354 15.521747 14.982645 10.044267 -15.160532 -1.3160131 -12.728367 12.476045 2.9797878 6.039423 8.546247 19.662233 -13.115564 13.801945 -14.265207 -5.170629 9.114328 -6.474452 -7.078616 10.678183 16.908337 23.075844 28.21124 9.661864 -18.925552 -1.8232841 11.36055 -38.088066 20.093193 25.304455 -3.1077087 15.83203 22.991774 -12.662041 -11.398059 14.038309 22.366905 -4.9812503 11.770462 3.7791376 32.253933 2.8395352 -16.748676 2.9818456 4.559965 11.872144 31.34823 -33.34152 -14.245564 28.496885 -22.42605 3.037546 10.982203 0.4949178 -16.458982 8.323623 -12.207768 10.002858 17.885042 25.162907 37.395016 -3.345088 -26.537094 5.727671 -14.403894 -16.131212 19.182873 2.9971995 23.000336 21.345535 -12.067204 15.074223 10.532368 23.231256 -0.6425492 -0.6686755 -6.863061 -0.78339505 33.301857 15.313441 -27.597845 -28.439966 -2.3508575 4.50476 -14.224202 3.536753 15.949411 8.620742 -2.152659 -3.4652047 12.597615 18.67484 7.914831 27.784363 -6.0546336 0.4151981 -0.4528198 6.69903 1.9267683 14.884429 12.666804 3.5452938 -12.211686 -2.3195221 9.113145 11.52732 6.109676 -17.318209 -0.22286522 0.26607126 0.36540717 3.2447622 -7.3429503 -2.906588 8.332908 -20.992996 -2.0171893 2.1317914 -15.149092 -3.437808 19.318075 -11.103491 -7.9313107 11.723026 -9.8251505 12.818299 -37.956566 0.99952006 -15.1687 0.7111295 -11.849366 18.444494 -0.52787584 4.0501084 -10.197706 -8.189568 0.8647113 -0.09184521 26.957018 1.3535938 -15.02087 -0.35444427 -3.7469623 -9.037434 7.0457582 -6.7691326 11.761313 10.0380945 4.749865 -9.375948 -9.234789 16.392057 13.40161 -0.48899978 -4.4364476 7.8519387 6.633802 -3.9632852 13.024791 -20.693644 -17.980856 -7.6575994 0.91908425 -13.949573 -0.6738821 -9.294195 12.509252 -2.655719 5.96318 -11.638703 20.039463 -7.6971 -11.156937 -7.908014 1.5163736 4.8564873 7.3914585 30.018227 -8.881307 -10.272528 18.78357 -6.158328 -9.933959 -2.8333337 -5.3114505 -3.8930306 23.214348 6.131588 -0.08620967 -2.619181 18.647305 14.253182 18.39591 3.1703634 19.69669 -1.1737946 9.242123 -19.391932 10.581601 -2.0850084 12.126923 11.24445	Beta-D-glucosyl-N-(hexacosanoyl)sphingosine is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
6116	0.6416436 0.79011023 0.4422716 -2.2398858 -3.1860242 -3.22901 0.08121656 0.90693855 -0.030090116 1.7256413 2.4273038 -0.76939267 -0.25145578 -1.2672871 -0.429858 -2.5401933 -0.5694447 -1.1054888 -1.5770459 0.56408924 -1.8737166 -3.093452 -2.2257953 -2.0010927 -1.0794388 -0.46710557 1.6100945 2.1542878 -0.37434915 -2.6432173 -1.2577982 -2.7725105 0.23732585 1.3326094 1.5926623 1.3889189 -0.13242868 1.5267661 0.74134654 3.0761905 -0.8759358 1.0807234 0.52833664 -0.34333557 -0.58471 1.5008574 0.6532952 -0.008625068 -1.1632092 1.0020118 3.6462908 -0.86787814 1.6682978 2.9652197 2.5835888 0.31031054 1.0960637 -0.9231407 -1.1082866 -0.23453881 1.5422331 -0.45953926 0.19375151 0.8261802 -2.327059 1.6471021 2.3702226 -0.12679166 0.6524654 -0.4033586 1.9506745 1.1432269 -3.7987661 -1.3577898 -1.960223 -1.4702684 -2.6686776 -1.0777893 0.6510008 0.12114024 -1.6563158 -2.605419 -1.9118873 0.50524676 1.3842552 -1.5475149 -0.74416244 1.5629451 -0.19628988 1.3640393 -0.8380147 0.807583 -0.86687183 1.8811439 -1.8237971 1.3044235 2.441118 -0.6819016 -0.80382127 -1.6194513 1.9652641 -1.6893867 -1.6377677 -1.4780835 -2.1336446 -0.59706545 -1.445133 -1.3064475 0.49108773 1.0264722 -0.92536724 -0.4646533 -1.5163356 0.059010595 1.7706633 -0.56006306 0.95750105 0.42517126 1.0699335 1.3493459 1.9838616 -1.0141871 0.1242221 -0.73429203 0.033047497 -1.8009511 3.0502603 2.641479 0.19500785 0.7948002 1.3974361 0.7141932 -3.721718 1.8553808 1.5078022 1.2241173 1.0786903 -0.10343665 5.230984 1.4936216 -0.49569723 -0.86895204 -1.4469771 2.034703 3.020766 -4.176166 -0.1527119 1.8667274 0.30135453 0.19527683 -0.9723325 0.18945718 -2.9447308 -0.7710164 1.9683882 -0.7424912 2.3796377 0.49015683 1.8838582 -0.078945294 -3.9549694 0.8530151 -0.5636059 -2.2771192 -0.046667464 -3.1072898 2.3744397 2.2542539 -3.7057567 1.0452693 1.2283082 2.401754 0.8671081 1.3317335 -0.15893191 -1.1471112 2.6796377 4.0998855 0.85316795 -2.289407 1.389956 0.11137861 -2.683655 1.0853564 -0.93612695 -0.6149266 -2.7091227 1.8621674 0.68729067 0.71194303 2.6240184 3.1703439 1.0686342 0.21271244 -1.8996794 0.1978682 2.2351222 0.6126516 0.117052674 -0.3053172 -2.713516 -0.50879294 0.7237738 3.7927911 -1.0630041 -0.38322073 2.084395 0.732283 1.5301747 2.0770094 -0.98749 -0.50974774 -0.39140865 -0.5082024 2.1417117 -0.2590099 -1.7958647 -1.4220589 0.83886874 1.2249317 0.58456266 1.4428626 -2.5626059 1.6114031 -2.3589501 -0.060601182 0.8901361 0.9460617 -1.7392589 0.44174665 0.4963789 1.9158777 -1.8187001 -0.5855634 1.6379752 0.23388301 0.82740587 -1.3709016 -1.4339691 -0.39214626 2.361327 0.72273636 -0.9503334 -0.91048586 1.0379696 -1.3292226 0.82417077 2.14842 -1.5538293 -0.5302113 1.9041501 0.8359653 -0.38033006 1.0779359 -0.75070703 -0.2117261 1.0874453 -0.9365862 1.0165331 -1.0109371 1.0247393 -1.8472352 0.37669182 -0.55229604 -1.0459081 1.3100712 -0.325492 1.0377504 2.3412702 -1.1763169 0.039624184 0.22224975 3.1493247 4.1052923 1.5174115 -0.7166623 1.4128649 -0.030881338 -0.97432107 0.421323 -2.5129573 0.71364397 -0.7726551 -0.9169399 1.612466 -1.4421434 0.6518328 -0.07710448 0.77900743 0.44656357 5.50173 0.069247514 2.0726535 -2.0741787 -0.7544448 -3.5534983 -1.0972921 -0.037891418 3.1421938 0.6110199	Calcium acetate is the calcium salt of acetic acid. It is used, commonly as a hydrate, to treat hyperphosphataemia (excess phosphate in the blood) in patients with kidney disease: the calcium ion combines with dietary phosphate to form (insoluble) calcium phosphate, which is excreted in the faeces. It has a role as a chelator. It contains an acetate.
52921659	-0.9624418 14.317051 5.621581 -1.7890763 -0.3774246 -24.442673 0.019221582 2.3061776 11.180221 4.7624063 3.143299 -9.149299 -9.931685 9.810878 4.4478445 -1.7861973 4.69799 -7.349549 -29.129337 13.8646965 -10.239566 -16.259855 -12.175322 -7.7810946 -11.240746 4.1294703 2.3306398 8.192938 -0.62491107 -9.058296 2.5967295 -2.9982593 0.9361775 10.5830965 19.848797 2.2088265 -5.049558 12.443307 -1.2395833 -0.35607278 -13.094041 2.488248 -4.218291 -2.3099089 -6.301001 1.8265628 0.12667203 8.192892 -1.9531958 20.84823 10.676876 -2.0267284 10.732893 2.5810232 16.011847 -0.7274607 -1.5460426 9.600331 -6.7772784 -5.338388 3.9210916 -11.099835 5.3900003 10.674515 -5.721421 -1.1407661 5.9947214 3.5089092 -1.364553 -5.643557 1.6672671 7.891508 -11.055083 5.8704634 -1.1045921 -4.207843 -16.9639 12.448774 -0.1378682 3.6948993 -8.452016 -8.589045 -3.586166 2.8715541 4.6080446 -3.7453427 13.062028 5.794258 12.27505 -3.9142315 -1.195306 -3.95844 0.5052044 1.7306879 -0.21472669 -1.0411078 9.34552 2.8860307 0.30109262 -2.1338046 11.872417 1.7176626 -15.0693245 -3.6582625 8.047446 0.4428941 -1.7181734 5.950057 2.6318572 4.916584 -8.427562 2.0043406 0.95238966 -2.8523452 15.822661 -9.085896 -7.7401514 4.4419036 11.702696 9.247431 11.2479315 5.3190136 -18.089968 -2.215075 6.2634816 -18.747429 17.287485 12.524736 -12.519922 9.429782 2.303363 5.8737264 -12.7824745 15.937563 24.467527 2.4163966 5.780126 -2.5004666 19.569221 12.361613 -9.146738 -0.73312104 3.7995386 6.215429 25.336723 -10.836622 -6.9088607 18.164967 -13.922082 3.660389 11.192854 4.0885854 -15.330698 3.494455 -0.13240114 7.770307 20.088234 13.982714 21.910658 -5.824843 -17.708048 1.1941863 -11.1151495 -2.4402332 6.935308 -2.3259633 31.396858 5.017902 -10.207772 2.488276 8.574191 14.807927 9.237009 -5.3048844 -5.4260855 1.4277782 17.866226 14.519621 -2.6890402 -4.17501 -11.757989 1.1398897 -12.297289 1.3330473 4.1082964 -3.274457 6.0560102 -7.9023423 5.538469 -0.1154422 7.613048 9.052835 2.610592 4.0218277 1.4575715 9.242636 2.9832716 1.7054874 -0.74104095 0.46639228 -0.17118329 -0.1381283 8.312579 13.032056 9.3746 -0.035121307 -4.37211 0.13386141 1.7813172 9.286178 5.6039395 -2.7171812 -7.751197 -1.6691658 -6.943926 9.243077 -3.300677 2.716491 9.9626045 -8.227594 -4.6411138 -3.218484 0.6385735 11.389047 -7.4144254 -10.7918825 -10.578865 3.749063 2.5882742 5.260325 1.6854371 4.8898654 1.3360587 2.516417 -0.9067849 -2.9043052 13.221232 -0.67302865 -15.237352 -7.17011 -3.1908453 -2.2266707 0.35854965 -3.4169884 14.053589 3.0699303 -2.1308374 -7.5656075 -1.7086717 0.062195867 5.73496 4.276601 -4.7015047 7.076964 7.2536616 6.3984184 0.17363435 -16.668621 -7.848403 5.767583 -5.358402 -7.2593575 2.9263546 -1.4266193 3.8085752 -3.6923318 8.334919 3.4123857 10.519693 -4.4412217 2.7102733 2.1851795 -1.9767294 -3.9495156 19.777344 18.926586 -2.4183402 -11.750828 6.791201 6.7500544 3.1073866 -3.7208898 -0.054941818 0.39510572 14.132249 -9.820433 -5.936666 -4.1703753 13.905518 3.5453289 4.7431717 -6.8458357 19.803278 -6.236789 3.7292771 -16.119953 -5.6743827 -1.9478637 8.997399 5.9961567	D-ribitol-(5-P-2)-alpha-D-Galp-(1->3)-alpha-D-Glcp is a disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. It derives from a ribitol.
5281696	-7.067961 5.456416 -2.8338418 -4.440874 0.22985138 -14.324694 -13.481994 4.175284 -1.2521081 1.6401384 16.186031 -18.066515 0.80536735 26.596006 14.364439 -2.3527205 9.541635 1.2851603 -23.62706 11.397234 -7.54019 -8.013018 2.7365043 -11.204335 2.8224702 -1.4232435 -5.0018377 16.252949 -6.7683406 -5.295308 0.36376226 -1.3356793 9.607707 8.495083 0.5360954 9.221579 0.5153267 3.9850035 4.0282884 -4.433907 -1.509143 4.5796995 -3.6817899 -14.944295 6.3404493 -7.7071953 18.074387 -10.529324 4.8863087 13.026258 13.723203 -2.3760567 6.2313824 8.577338 -2.551138 3.3764684 -11.887762 -10.286565 -8.599457 -2.8431664 -6.761977 -5.1960864 -6.6644073 3.6695075 0.2496404 -2.5648048 2.2148416 4.12469 -1.3582473 9.900977 7.0598516 -3.1911144 -1.0741143 2.9834464 -5.680913 -6.866009 -15.49146 22.575464 15.66304 16.444351 1.1441762 -9.864928 1.806596 -0.17918381 2.3025517 -2.0299103 -2.1515481 -6.619659 20.72882 -8.305916 -4.3549724 -13.967699 -0.034246445 -1.5280819 6.3971987 1.857177 3.4448287 0.7587789 -7.0443487 0.6642176 -3.3378022 -14.407821 -13.522504 -4.30699 9.754679 4.736631 0.6544942 -11.961121 4.989299 0.34503788 -9.445176 -4.2943816 -6.8282495 -1.3135928 15.716936 -6.8631434 2.3920038 -3.1377559 6.3527355 11.939015 9.3218355 0.29277498 -8.822352 -4.9615703 16.481743 -13.742704 10.376983 11.04166 -10.325632 3.3426573 6.177964 3.5140646 -15.267668 1.7764266 20.11731 12.056635 -5.125017 -6.9487033 5.062541 16.275282 -7.28328 -5.3326054 -4.690098 9.686046 20.970583 -12.058395 -2.137229 0.39230883 -12.018567 1.3732419 18.537214 -7.235576 -27.956137 6.052941 -8.348217 5.5357847 10.865198 1.7353027 -0.047374457 -16.322588 -5.8657784 1.3128878 -4.0328746 -6.145734 22.151913 -7.691768 20.309317 10.797948 -5.9964113 -8.021546 1.7860253 4.8860245 11.441635 -4.9156485 4.8641133 -3.5808802 9.364941 1.4495769 -8.181257 5.886704 9.974552 -3.3804715 -15.949508 -7.186189 6.768276 -4.266362 -13.906472 8.807614 0.35650706 2.6192918 8.6735935 -4.5197315 1.3880315 0.28628615 -13.795565 -3.4859936 6.121126 -4.9185414 -3.5481095 -3.4551954 3.5143788 -15.9473295 2.8774471 5.3547397 -1.6680619 1.2035329 -3.5870893 -3.813668 9.9926815 4.2605906 -5.941713 13.54206 1.6585996 0.8571161 8.066397 4.0012684 -2.0667956 12.916 -2.2601051 -7.1610847 5.195807 -18.901222 -11.785624 -5.801062 -11.966209 -2.3103864 17.37526 -7.7661076 4.9420877 -11.634467 7.8878984 20.756006 5.8247375 -7.0288143 -8.108801 -1.009879 -4.1549215 2.1095695 -0.11499519 -4.5328355 1.1602527 -13.52078 -11.245505 -1.0094045 2.3754237 -4.9455533 10.003118 -1.2352121 -6.849894 2.6796572 1.0319806 11.461415 11.966799 -0.20571786 -8.158828 -1.1936104 5.67471 -10.705114 2.9965658 -15.054884 -0.80370057 -10.163407 -11.522882 10.707392 -15.40021 -0.11805573 -4.3458843 1.2332058 0.94053245 11.25879 8.486657 -7.8348413 -0.21105714 20.912981 20.956404 -5.1938896 9.917956 10.692047 5.8503 -2.3250215 -19.26913 -15.224688 -12.591254 15.467797 11.9149 -8.52458 7.796446 -0.5705252 15.068013 2.5883083 0.07973347 2.2422767 15.217836 -5.9645386 6.568274 -6.5990753 2.4988256 -3.6801786 3.404764 10.98001	Sciadopitysin is a biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. It has a role as a bone density conservation agent and a platelet aggregation inhibitor. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.
33443	-0.18753497 4.7669168 -1.22338 -4.689234 1.2920431 -0.045232102 -5.5744386 1.2608249 -2.899119 2.8807907 7.6751037 -6.450784 1.495497 6.8634787 1.7967772 -4.0047913 -0.4212976 -0.9822371 -8.194974 3.1333117 -3.915351 -2.5719602 -1.0176237 -3.8866932 -4.9971666 0.49943405 0.3945917 5.2630672 -1.0464724 -2.9011695 3.3946865 -0.71832716 -0.9121429 6.6774387 4.533168 4.1141257 -0.0017404109 2.6852753 2.3722694 -2.2019136 0.74728894 0.31407103 -4.2877045 -2.550018 -2.1219487 -3.2600179 3.942362 -2.0049446 2.2019618 6.140559 3.7309585 0.41832364 3.3835976 3.7510238 2.5156608 -0.36111575 1.47393 -0.24608624 -3.9314404 -2.0818222 -0.04565002 -3.3282814 2.3962362 4.736506 0.17060655 -2.403131 2.0509262 1.3754838 -1.0570517 1.934016 -0.9141823 -1.3135493 -6.9127417 -0.15963231 -2.3653703 2.859381 -3.3664722 4.4634366 3.2701213 3.6121316 -2.6882503 -1.2929329 0.6642392 3.056673 0.2877193 -0.6145085 -1.3482138 -0.72031605 6.7361374 -2.431973 -3.2864547 -1.7107664 0.69567835 0.10727191 1.7849411 2.7204301 0.48390642 1.8276497 1.3794364 2.4184606 0.2816223 -2.5444489 -3.5296378 -0.5571835 -0.45350933 0.35600215 0.32020572 -0.5121478 -0.98389965 4.262028 -5.5719886 -3.2092993 -6.548987 -2.875759 4.137238 -2.0108323 1.516655 4.840279 1.6673996 5.0257072 5.3877516 -1.0436239 -3.7950778 -0.046453565 6.6987057 -4.6999245 10.276065 3.0934882 -2.5007598 4.2209806 5.2387304 -0.9611107 -7.664415 4.5249157 4.681788 0.4698504 -1.1610113 -0.54031605 6.846834 3.855798 -3.545914 -3.4770641 -3.9856722 3.4646826 2.0674794 -5.580504 -3.3290758 3.5364134 -7.234245 0.9586118 2.5550158 -0.09007224 -8.5449295 3.0436685 -1.2459645 -2.0198605 2.9871585 2.346236 3.5932474 -5.3073344 -2.7112257 -1.6431564 -6.1593127 -3.2518337 4.8105083 -2.155464 4.6800504 5.1998005 -1.8564231 -0.39570755 1.1733633 0.402046 2.873773 -0.18644902 0.03310916 -1.8172222 3.8936114 3.465621 -2.687724 -3.3101423 1.348505 -0.19573185 0.92214406 1.078273 4.4827776 -0.13162313 -1.5078479 3.4074934 0.9963545 1.165015 3.3194985 0.56824756 -2.5049465 -1.9263282 0.91681975 -1.5343103 -1.850219 -1.6604742 2.6436355 -0.63950354 3.1559815 -3.056351 2.0007877 4.231062 -1.7405667 1.5697838 -1.1490543 0.594347 4.633287 1.1523046 -2.324501 3.188132 4.1016884 3.2151053 1.3060194 5.0319676 0.11334386 2.8111358 -2.021917 0.27622798 1.1712215 -8.211574 -4.409417 1.0224304 -6.5361547 1.0349778 3.9888022 -4.384475 1.4193658 -0.057584766 -2.6845863 2.9789393 -0.72365105 -5.437645 2.3150861 3.3032954 3.0407534 -0.4511626 2.7277257 0.8589588 0.8121196 -1.4817092 1.4766808 -2.7648342 1.0695523 1.6064526 2.8192406 -0.84082395 -0.64983124 1.1899078 1.3548625 1.2224833 5.7648005 1.0227622 -2.6125987 -1.0869188 2.3548396 -1.8017324 0.12530188 -2.7769685 0.36997306 -1.0089478 -5.3790345 3.1467128 -0.080090605 2.6470666 -1.1987106 2.0609848 3.7020192 2.7936401 0.54182667 -1.8223126 2.6215484 1.4850357 7.0168586 -4.4944215 4.436715 0.57370895 4.079323 0.07373938 -3.1048262 -1.872495 0.23538983 5.274817 5.8370476 0.8071797 2.005381 -1.2122855 1.4393805 -3.6782756 2.218485 0.5936684 3.626033 -4.9690723 0.00014195964 -4.602346 -1.0002506 2.9877534 -2.8066692 1.180091	N-(butan-2-yl)-N'-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine is a diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine.
91856635	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	D-Galp-(1->3)-D-GalpNAc is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is a partially-defined glycan, an amino disaccharide, a member of acetamides and a galactosamine oligosaccharide.
54685651	0.69542277 7.8498964 -4.195978 -5.363087 -0.2770447 -3.4444022 -6.91614 5.127853 -4.237077 3.841618 5.4211254 -5.2052703 2.0074124 8.868706 3.3455393 -2.1570506 6.3230896 1.8367286 -8.7153635 4.8452926 -4.5756726 -2.4532506 -2.2333794 -5.9956017 -1.2418048 -3.0095088 0.9115058 7.3053055 -3.4765072 -4.7582245 -0.98476875 -0.3713296 2.3360994 4.034555 1.4891219 4.6209607 3.07432 2.8416126 -1.5323411 1.2041215 -1.821755 0.7138847 2.1413345 -1.8390719 -2.2846887 -1.1810359 7.7648544 -5.481069 -0.7311907 1.0613269 6.619943 1.0430447 4.8804803 5.2214417 -2.928061 0.061309896 -2.5153885 -3.4087238 -4.1131115 -2.3184724 0.015262157 -1.7854013 0.30308557 4.7344246 -3.1323493 2.3826861 -0.5390652 -0.23916659 -0.7691057 3.4619102 2.31311 1.4531959 -4.2577806 -0.39710152 -4.063839 -1.3716185 -6.320671 6.1841784 7.860249 8.961106 -0.59352547 -4.2522354 1.3679363 3.379158 -2.2168474 -0.17062815 0.4186945 -1.0388927 8.929469 -2.9861135 -4.834535 -3.617283 -1.0555058 3.1572912 -0.6049644 2.3963664 0.33929473 -1.2695074 -5.1118603 1.421404 -0.17969002 -5.6030946 -7.2851014 -2.9635391 1.4027267 0.010208577 0.0050776564 -3.8594482 0.32821596 1.7643005 -2.7666569 -4.400405 -6.2236433 -1.9766085 3.2498934 -4.310016 2.0308218 1.6877068 1.173888 7.508991 3.3310258 -3.6409867 -5.4228983 -0.16366783 8.13766 -5.924049 7.6235433 4.2496457 -0.24603495 2.1128938 5.9352283 -1.0982729 -10.114335 3.765017 9.136781 0.6841925 -1.9573673 -5.8850536 3.362556 6.5040283 -2.726148 -1.0368751 -0.37802002 4.9358535 9.279814 -7.2746086 -3.0424807 4.736262 -9.145549 1.1842029 8.381 -3.425708 -11.7557535 3.4769938 -0.60214394 -2.9548974 3.1565344 2.772767 2.7417269 -7.9631977 -1.9998226 0.38832155 -7.572614 -3.5282545 3.658496 -5.908521 11.021406 4.315888 -0.97966003 -3.8050106 -1.8823274 -2.6507034 7.3803806 -2.5373132 2.807474 -2.9901772 4.5984864 0.16061595 -4.6255193 1.014868 8.008842 -1.5560968 -2.8178933 -1.2118756 6.2357225 -1.1006635 -6.809531 3.8456683 -2.609068 -0.2798031 11.243426 -0.6801122 0.1645031 -2.6059747 -5.333035 -1.5649581 2.1990967 -1.8071336 0.12759236 -1.1273165 1.988018 -9.780472 2.6599867 3.057663 -1.537805 1.1861353 1.67541 -3.491588 7.3287687 2.793211 0.58462673 7.8302627 2.8725727 3.71189 5.2288547 1.6427591 -1.9776816 1.5189979 -1.7370243 -1.9164053 2.7659009 -5.9082136 -6.005529 -1.9415597 -8.478126 1.5836309 6.120636 -4.146352 0.3237656 -3.9637141 0.8702427 5.3877735 2.7787535 -2.9392197 -1.1742866 1.0806936 -1.9292381 0.057199836 1.9526161 -1.7741629 1.9569705 -7.3618097 -3.7829103 -2.1852071 1.7351223 -0.23298275 4.089904 0.7781226 -3.4452164 3.734453 3.8678544 6.3373413 5.273655 -1.9034407 -4.9569135 -1.2808323 5.316166 -5.0921493 1.1757503 -6.8784757 0.2789767 -4.214288 -6.273942 2.4257832 -5.518715 0.58029073 -0.6420585 3.0285668 1.8149543 4.5903378 1.565318 -0.7757451 3.1577284 8.963986 8.887096 -4.980975 3.9446278 5.90816 -1.1170115 -1.6937604 -9.287018 -4.98216 -5.4926805 5.659456 3.69404 -3.7241209 3.477654 -1.622023 2.9162738 -1.445795 3.9843538 0.38034397 7.4047637 -2.085028 1.8250161 -5.032263 1.6777121 2.973163 1.4649758 2.355346	1-allyl-4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)-1,2-dihydroquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and an olefinic compound.
655	3.2730727 5.1612716 0.9054056 -0.14965837 1.5957437 -1.969686 -0.6528566 1.2525188 0.0141867995 2.6179838 5.7156377 -3.6888015 2.068358 3.1263332 0.35728705 -1.1838437 1.8026655 -0.22090417 -5.051475 4.361558 -1.6982068 -0.9220817 -2.3051386 -1.4533725 -3.453702 -0.49052143 -0.8110274 2.3168445 -1.8884773 -2.747906 -0.024069138 0.6036253 -1.842981 2.880111 3.9032066 0.8354543 0.29295978 3.2878003 0.63107 -1.4434438 -0.95637566 1.5140256 -1.6979022 -2.0384812 -2.8213665 -0.20192315 1.5714738 -0.8382965 -0.009073243 0.2713457 3.9433 -0.9590901 0.29050586 2.1182156 2.32542 -2.642906 -0.3121157 -1.6840055 -2.427953 -1.2508185 0.13762128 -2.9019976 1.9349728 5.85512 0.9139011 0.4472732 -0.631355 -1.0924757 1.579488 0.9002387 -1.0975934 -0.6373571 -3.5066278 1.9282992 0.40691337 1.8820324 -2.7986052 2.0441866 0.34869713 0.6092601 -0.42775333 -0.2994939 -0.15981148 1.7039174 -1.9415617 -0.08732539 3.0726752 0.74652314 4.0284257 -2.1271985 -0.59332496 1.3806368 1.5613434 0.2758427 -0.7150026 0.9459317 3.9945917 -1.0090412 3.811651 0.46576405 1.4247131 1.7125242 -1.9120862 0.4685324 -2.1798003 0.4499827 2.705092 -1.9420104 -0.4338261 5.124683 -2.7462075 -1.0557935 -2.6111894 -0.5048323 1.1120903 0.87089616 -1.1886637 0.23396862 1.4637996 0.37682596 3.176166 0.0902577 -4.134248 -0.38567486 2.7895806 -3.7876923 4.5173926 2.0996227 1.2648842 4.7132993 2.887587 -0.043916617 -3.7978477 4.2699137 3.9012823 -0.6723703 2.7505207 1.805184 3.8408568 2.7869823 -0.506361 0.834551 -1.1412146 0.084801495 4.23644 -2.165255 -0.6446822 4.5098557 -2.6377645 2.6244977 1.3214672 1.1048094 -4.3031588 0.31805846 -0.72812414 1.6366858 1.7499467 4.555328 4.4892697 -1.8898801 -3.4262807 -0.98934174 -5.364187 0.30829442 1.9750394 -1.3306254 5.364034 2.4855862 -3.6772912 0.62489915 2.8731222 2.8532624 1.3127748 0.72349143 -0.985973 -0.9433886 5.777844 2.222822 0.4333223 -0.2884004 -0.58092386 1.3799467 -0.26678893 0.04032883 2.4144788 0.14183766 0.44855717 -1.163562 0.42580405 -0.91934115 1.1192697 2.6187017 -0.091412485 -1.3636979 0.55658776 1.2087159 1.1078405 -0.7051426 -1.0499855 0.57176954 -1.4739566 -1.0556458 1.909567 2.0769784 1.5770409 0.61138815 0.14491457 -0.20824039 1.2013899 3.319056 -0.9750929 -0.368555 0.7617794 0.0137999505 -0.46760178 2.4723294 -1.1874586 2.3607793 3.407595 -0.4677115 -2.065121 -1.4682035 -0.91566116 1.4049717 -3.7762604 -0.58390343 -1.5994706 -0.32371223 0.88796264 -1.0479572 2.3685627 2.0573199 -1.0015899 -1.3223999 -0.8098812 1.1834953 2.6365592 -1.1353327 -0.63439226 -0.70896745 1.3821217 0.02810233 2.4270682 -1.1553137 0.7430695 -0.93398887 0.875161 -2.038473 0.14524929 0.98091817 0.17275333 0.27604538 1.7873149 -1.9890234 0.9414777 0.99314046 -0.8292223 -2.8815002 -1.3027542 0.029928297 0.2843692 0.35565552 -2.7573693 -1.6073432 2.5736914 -0.49640626 1.2663655 -0.25463387 1.5089539 -0.33894888 0.98489773 -0.17675585 2.7475417 -2.4097552 3.197368 1.2885387 0.8202809 -3.1715326 2.6988792 -0.41495484 1.8308798 -3.1744375 -3.6821709 0.66883266 2.0441887 -0.71434593 2.396509 -2.4377806 0.04332735 -0.59360033 1.2569344 -0.5531547 1.8954862 -1.6516781 1.7905467 -1.8571168 -2.58604 1.7283812 0.29027838 1.7696092	O,O-diethyl hydrogen thiophosphate is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has a role as a human xenobiotic metabolite and a mouse metabolite.
44140596	9.743761 21.4173 -3.5812998 -14.145709 -10.843529 -18.218357 -20.22148 9.255495 -3.7848957 10.797601 18.295778 -16.350973 2.1327808 17.160116 6.2040706 -4.5696735 19.412647 6.9037867 -25.373995 11.100251 -7.4941473 -5.147152 -10.181754 -19.48968 -5.254891 0.06919983 -2.5533009 35.96792 -7.6891227 -17.659414 5.290242 -6.6705346 -0.27958608 12.837317 13.820008 4.754034 0.75239843 21.51602 4.237252 -1.2964654 -13.485778 11.087368 4.8420005 -23.349228 0.45633787 -6.2260184 13.69791 -10.067892 -2.4071927 11.631445 24.556782 -8.497536 8.814533 10.216157 7.4540343 0.8753043 -6.11989 -6.655215 -12.15873 -1.8854524 -3.195935 -9.050676 -9.36314 18.820957 -2.7438023 8.540471 5.9767027 -2.0917015 7.6799126 9.371156 5.881663 3.4928465 -14.530638 3.0633354 -7.38748 -6.985065 -21.379526 30.31621 26.415154 22.027939 -10.366496 -12.885632 -6.063652 10.377539 11.175956 -9.863192 4.0367866 4.237074 42.046833 -16.684462 -4.0500727 -10.45767 -3.3313842 4.6930747 -5.3916183 8.918937 8.100382 -8.286526 0.98681694 2.6467106 5.560026 -25.152153 -21.693071 -6.6046805 -8.053188 4.219732 -4.247307 -20.72049 -1.851187 20.499952 -9.441796 -1.0820413 -14.368487 -1.1498985 23.682272 -5.5227547 -0.13412419 8.526602 7.7696433 22.381645 11.237316 -2.4502816 -9.403252 -4.7348747 19.558119 -37.84334 31.740534 24.603146 0.11857645 24.866938 21.487001 -2.225143 -35.774876 20.900757 35.20088 18.378262 2.6381316 3.3341103 24.340971 22.647913 -16.298986 -3.0052154 -8.595734 11.015689 19.985748 -32.50454 -8.735742 17.833075 -14.603679 6.7879467 11.967173 -4.443994 -31.994925 3.33243 -6.771809 2.8878384 20.558783 10.528501 21.611162 -18.489 -25.959248 0.23946434 -22.43146 -17.809196 6.885001 -16.82428 32.897278 26.339931 -17.633856 4.6892037 7.357989 8.850234 15.9161625 6.827291 1.2131014 -5.271469 14.927217 19.157923 -22.094353 0.69348246 13.216144 -0.37215692 -24.590652 -4.327563 7.541865 -2.2950015 -15.163391 19.544186 -6.764985 8.977415 18.87029 12.503596 12.57022 1.9192109 -8.946871 -8.417945 16.868143 1.8182447 -0.4847088 6.8312874 -0.12329191 -16.452244 6.611739 17.610071 5.48955 3.1858993 6.3366947 2.0241323 5.2292805 18.705132 -8.792663 8.829529 9.930655 -6.297647 16.888424 7.6970572 -2.746098 -1.7826288 8.17358 9.305538 11.198815 -8.835452 -25.481009 -0.20428148 -25.130943 -4.634033 11.9140005 -3.298353 1.9702436 -5.8061013 14.151634 19.045599 2.4670846 -15.664773 0.97626746 15.782932 8.588252 1.5700332 -8.2458315 -7.4988422 3.3606963 -9.946608 -15.813923 0.06372902 -8.444812 -9.167298 15.887929 10.862282 -10.488528 2.8709388 14.209917 12.957566 18.48954 -3.5366793 -10.102971 -0.7049049 12.438206 -16.066286 4.2012463 -19.370672 -0.2813508 -12.07174 -7.4835005 1.1693213 -13.971823 1.4571178 -10.565519 -0.48085627 7.418409 7.4984264 -0.69806844 -6.0062985 13.46984 30.41884 31.009613 -6.628042 -7.9191537 -5.204285 -5.2133613 -8.476581 -29.972626 -14.995693 -18.009548 6.9770937 10.750891 -9.658826 14.07633 -13.6407585 16.428978 3.6953814 12.867692 4.5534945 26.096352 -8.449618 13.327027 -25.273083 5.130726 -0.19689128 9.293557 17.178783	X-rhod-1 is a fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic bromide salt and an organic heteroheptacyclic compound. It contains a X-rhod-1(1+). It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
50986210	1.1238884 15.628546 0.76520324 1.0670631 3.374181 -24.753653 0.4603011 5.1610584 12.799117 5.7752867 3.5489242 -10.172561 -8.996271 13.870547 3.5037172 -1.8604282 6.7921734 -4.6169972 -28.039785 13.478219 -8.862901 -14.504582 -12.668973 -4.4882097 -11.830732 3.2746546 -0.54607767 8.486014 0.27663416 -8.163015 0.2856345 1.4550172 4.2586565 9.93508 19.181105 0.45126167 0.25349385 8.482633 1.8127555 -3.6406713 -11.0917 5.911582 -3.78197 -2.9718914 -10.116699 0.80722046 2.7928443 4.122486 -1.151705 14.252686 12.539693 -2.6887422 8.667799 3.0355926 15.030043 -1.8454639 -4.8506293 2.8720102 -7.736613 -5.356542 5.9269195 -7.862716 5.340595 8.076972 -7.744236 0.1947743 2.9907975 5.2647076 0.973325 -4.9299912 2.7815323 5.860996 -14.090733 6.250254 0.6148714 -2.1242235 -16.703268 13.360806 1.5219609 3.708673 -5.7091165 -10.865729 -2.8047876 2.9459128 -0.12669204 -1.12901 12.620303 4.3445015 9.215003 -6.921298 -2.229375 -5.4852886 2.545884 1.8939044 -4.064585 -1.9232936 11.959172 -0.03062345 2.396441 -3.1911905 8.244181 2.5729814 -15.622609 -1.3378198 8.545875 0.49604234 3.4497328 1.4152439 3.7503884 8.991691 -10.986493 0.6150279 0.062318325 -2.3306499 17.301308 -7.14007 -2.3260732 2.401643 12.625507 7.967075 11.989104 -0.46296299 -19.7025 -2.3205593 7.044559 -16.673508 19.99166 11.421095 -9.935958 13.66909 2.6100562 5.8997793 -13.866606 13.753646 26.52202 2.6609695 10.041918 -1.6047761 15.909298 15.050197 -2.5168862 -1.1983588 3.4589872 5.337497 24.617321 -6.4363947 -7.250889 20.052673 -15.554306 3.4842446 15.394895 2.0826013 -18.242273 1.3670475 -2.260492 8.084401 20.678795 12.432841 17.77063 -9.062761 -13.31718 0.1888541 -15.887586 -2.1659167 4.9180875 -7.4850144 32.138744 6.874613 -10.397915 -2.890097 9.4756775 8.832048 11.493889 -4.2889805 -0.2617349 -0.88511163 14.500189 7.4215593 2.4535687 4.6001906 -8.709658 0.1547336 -8.768133 -2.8681195 5.858922 -4.1499557 4.6199927 -8.454351 2.0959015 -5.5811205 11.452304 5.2386627 4.5195236 1.9224825 -2.7078333 9.480878 2.619237 -2.0994592 -3.6476398 -0.5665846 -2.1253457 -5.8676915 7.690346 12.610132 8.010054 3.7773151 -0.759349 -2.8459973 6.6683307 10.544797 4.1181316 2.0275002 -5.9053025 3.8719864 -4.1317234 8.759683 -1.2803633 6.024655 7.248577 -6.884145 -3.7954478 -12.8918705 -2.6663542 7.2036896 -5.7185903 -12.122456 -8.883593 -1.5436548 5.539723 -2.1748636 3.1178658 6.530134 1.2141099 3.8484387 -5.724557 -0.41660583 13.373403 -1.6184303 -8.043439 -6.303637 -1.0397127 -4.9853244 -4.921894 -1.3009956 9.203168 -0.7447431 0.14041823 -7.363189 -0.6981708 -3.307376 6.065696 5.2335896 -1.3054564 5.905808 6.1687403 12.616272 -2.0033045 -17.01908 -6.9015346 2.8899932 -6.981483 -3.547036 -0.5438236 1.7457569 3.4216058 -4.351669 6.5968943 2.8712096 4.946445 -0.40482688 0.53480506 4.9132347 4.3447785 -4.297318 18.311129 13.546071 0.9258792 -11.349829 3.6420288 5.550063 5.3837447 -8.830044 -3.1569788 -0.5956234 8.332944 -11.495828 -2.8623247 -8.513854 7.4078617 0.18059835 1.9541386 -8.171766 17.459576 -4.3294535 2.8813748 -13.214051 -4.2785463 -1.0282778 6.291032 5.06494	CDP-1L-myo-inositol is a nucleotide conjugate consisting of CDP joined at the 1L-position of myo-inositol via a diphosphate linkage. It derives from a CDP and a myo-inositol. It is a conjugate acid of a CDP-1L-myo-inositol(2-).
72193752	8.66642 21.150835 7.055536 -10.931324 6.345688 -27.023636 -4.368505 18.606375 3.8572423 14.271391 17.496748 -16.57551 -2.8796632 5.2051344 4.076741 -13.054726 3.6353588 0.3451801 -33.207043 12.207888 -24.93811 -20.942192 -19.192585 -21.190668 -17.559715 10.5960655 5.727132 19.595915 -10.065052 -17.696922 -2.0485573 -5.9151673 1.7528832 18.072565 20.649525 10.188085 2.3309183 24.074575 -1.7051708 9.746923 -15.841505 -3.342523 -3.5105958 -8.061378 -21.360838 1.7958534 7.020086 0.8649638 -5.1643605 10.078199 25.445072 0.42828518 16.009499 12.646353 20.900461 -7.530931 5.02729 -2.578145 -9.36622 -12.6659355 6.118609 -15.945357 10.098424 16.11526 -1.2086006 -0.57613546 8.798468 0.7145603 6.5291395 1.060572 1.3892815 8.413724 -21.448568 8.841377 -4.6130567 1.9916068 -18.920326 8.037305 6.2455716 7.057815 -11.812378 -13.631374 -1.7994237 8.635388 4.1257772 -3.9275806 13.816118 11.698027 18.677353 -8.8031845 -4.21902 2.1433372 6.811437 3.190691 -8.211242 1.0229298 15.156892 -2.360402 6.121475 5.46532 12.213152 9.804497 -12.837131 -3.704988 -6.449973 -2.2525373 0.040192887 -1.6620568 8.957819 24.475975 -20.430822 -3.450039 -15.234456 -1.9870273 16.529886 -0.41589645 -2.201651 0.79031074 15.85954 15.730412 23.614103 -2.2114933 -28.181677 -1.6256374 11.642028 -26.877527 30.702972 20.388971 -2.233455 21.288 17.380201 -2.6286767 -18.807505 19.240318 26.299486 0.51038873 9.095199 0.10310203 32.565582 13.370289 -3.3015308 -6.4916825 3.9050076 19.761564 31.302917 -27.764404 -4.9499035 29.505325 -23.667284 3.6955957 16.073902 1.5990796 -25.623016 1.6343827 -6.8261137 6.153373 21.459518 23.883883 26.864044 -9.986075 -18.078554 3.999701 -21.50457 -14.396149 11.664922 -13.607008 29.34063 14.097999 -20.285892 2.2078683 7.7261543 15.254174 11.066475 -7.043106 0.8678716 -7.5347004 28.27174 12.507643 -2.9081287 -12.508873 3.7534328 -0.54807514 -9.732497 -2.1185384 13.861648 1.8291949 -4.9862647 -1.5244172 6.3928814 4.267139 16.95927 18.733326 0.5177666 -2.7775116 -9.847328 5.2801933 3.3964581 -0.44201693 -1.6241791 -2.4087064 -13.32246 -11.44236 12.790587 19.932394 3.5722535 0.48174262 3.6715803 -2.0732157 14.424601 14.600592 1.6250123 2.3443217 1.065189 0.57119733 -0.6224406 9.396162 -8.435017 5.5997915 16.362152 -1.3599364 -3.1790555 -5.7927127 -10.580641 9.503437 -24.06629 -10.568192 -4.908691 1.2443417 -2.6413748 0.9583013 -1.9698967 14.232929 -8.53003 -8.872227 3.6846793 1.4968945 23.360325 -5.140579 -3.1255975 -3.9148278 8.67106 -1.092993 -0.7732104 -9.095658 16.187311 -0.65706015 3.3038218 -6.0973673 -5.3972178 0.989696 17.594666 8.183933 5.019183 1.6694195 -3.3388429 7.321311 8.560909 -22.030138 -6.6736865 -5.7110553 0.65396184 -11.444925 -1.1644557 -5.075758 8.821062 -2.9368026 5.3684835 1.3124216 13.408824 -8.458902 -2.2185493 6.0589066 16.106258 1.7931315 24.042185 8.595864 -1.2837209 -15.707718 1.3353472 1.5687877 -0.24792516 -7.407832 -9.848536 -1.3089341 17.59667 -7.7687936 0.16658768 -7.7411056 10.066899 -4.2679434 21.611315 1.9735289 17.313915 -7.613638 4.406155 -21.333576 -1.7255293 9.088301 9.301287 10.293202	(S)-3-hydroxydodecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydodecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydodecanedioyl-CoA.
23900088	-2.4580216 3.455933 -1.4109256 -3.318775 -0.25605926 -14.4426155 -4.3700485 2.7572596 6.057812 1.9393886 8.421759 -10.976211 -3.5797322 16.417421 10.587637 2.0470102 10.05234 -3.1005173 -21.171154 9.137718 -5.8220983 -13.460598 -2.871169 -7.3191905 -0.37538564 -0.2640522 -0.21827345 11.275769 -1.9737896 -2.3893733 1.1981755 -1.097637 6.8597474 7.1064696 7.369561 3.5674202 -1.385594 4.888434 1.5583379 -3.4532917 -5.782938 1.8746862 -2.1991763 -7.743415 3.988593 -1.4552418 9.459915 -2.8566456 2.720829 16.585106 8.067522 -1.6439147 5.397065 5.098314 2.1836147 4.7978654 -9.280478 0.17414744 -3.6763155 -2.3153532 -2.3803945 -6.8883047 -1.996162 3.5289505 -2.265683 -3.4613428 3.2695932 4.633194 -2.4915757 2.8653994 5.0943384 -1.8557119 -3.2760022 2.4279575 -2.3854253 -8.697349 -12.697046 17.065474 10.178253 8.274959 -1.9778144 -8.227033 -1.7357926 0.6237585 3.0045662 -2.041321 1.1486797 -2.636602 14.19401 -6.5951915 -1.44685 -8.684577 -1.5847608 -0.20961435 1.22806 0.16167536 4.5761466 0.83402705 -5.615343 -0.7693274 4.068366 -10.290458 -13.037691 -2.6186943 11.008854 3.2231019 -1.8591026 -3.50224 3.3161998 -2.1743798 -8.299459 0.9111283 -0.04327541 0.3353371 14.199486 -8.625811 -2.078278 -1.5562149 7.6310887 11.28392 8.679499 1.8371477 -10.059699 -5.7719746 10.784955 -12.905161 9.234464 8.5768385 -12.416338 4.1303444 0.723562 2.879703 -12.976057 3.0715904 19.424416 8.860771 0.48166665 -6.253773 9.133344 13.793065 -6.135934 -3.0876794 -1.6917882 7.7854886 16.677828 -8.865351 -4.0594893 4.931006 -10.240773 0.41243148 11.929239 -1.6574783 -18.559715 3.9362414 -5.679602 6.391295 13.675888 4.472158 4.4320235 -10.554744 -8.873562 0.9039904 -3.5572748 -4.649179 11.899234 -4.388888 20.980883 7.1322484 -4.248801 -6.4212403 2.4211369 6.810741 9.906733 -4.667882 0.27953172 0.48017347 7.7500334 4.096728 -5.2980185 5.462288 -0.33336732 -2.9232655 -15.046769 -4.0360365 4.8756356 -4.2232847 -3.3004298 0.95618415 0.05168599 1.7151817 7.990355 1.1774482 2.4529116 3.745232 -8.591052 2.4308538 5.1156797 -2.1831064 -2.123974 -3.07978 2.414793 -8.669477 5.131846 7.369691 -0.50721526 -1.7692477 -2.541528 -2.4225287 3.9358778 4.1132026 -1.670905 5.3563375 -3.6145456 -1.7577664 2.6828938 3.6373677 -0.60253483 4.70176 -1.1870874 -6.9671354 1.471624 -9.466879 -5.8653264 1.1773888 -6.6259346 -5.890232 5.923767 -2.2471583 3.7898164 -6.774336 5.7015386 9.296704 4.209251 -0.40379444 -6.5424047 -0.5213009 0.68527037 1.8149964 -4.214862 -5.7694416 -0.38341075 -8.225775 -7.0047264 0.4894185 7.0871506 -0.7363122 3.9023886 -2.1877573 -2.7913182 0.6253507 2.1112778 7.8144655 0.988673 3.5684268 -2.2790945 1.5802479 3.3753464 -12.6805725 0.5507506 -4.86489 -2.8527682 -8.13577 -4.5960784 5.3054037 -8.554324 -1.1927251 2.170774 1.4679024 3.9311907 6.2536187 6.1802444 -3.0730653 -1.2264807 13.564415 14.881536 3.38903 5.721559 2.9028554 4.113456 0.19279245 -9.44997 -8.668574 -4.9039884 6.5330997 9.5772 -10.525512 0.4943151 -1.9596276 12.187321 4.2633424 0.9304638 -2.0368721 13.863527 -1.9738852 3.423126 -10.53762 3.2179563 -5.709551 5.337101 4.316863	Myricetin-3-O-beta-D-xylopyranoside is a xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a xylose derivative, a glycosyloxyflavone, a monosaccharide derivative and a pentahydroxyflavone. It derives from a myricetin.
127198	-3.1768332 0.81472635 -1.9465498 0.05931704 0.19307497 -6.04983 0.73562646 1.0844533 -2.5280542 3.587706 5.4180293 -4.451972 -0.38294712 1.8643079 5.410835 -4.0584025 -1.5071151 -2.6330807 -8.919519 5.556473 -6.226681 -2.661746 -2.649111 -3.6189075 -0.7174008 1.7243263 -0.1907275 3.8863971 -3.4541292 -5.4357967 -2.7271647 -0.017005771 -1.9790316 8.791738 3.8022099 3.5780067 -4.5374994 5.7880554 0.8743763 -0.8623617 -0.5702946 -1.408884 3.882364 3.533571 -5.00524 0.63172525 4.943628 -3.3336802 -2.574632 4.7652364 2.8207023 0.7645954 5.442613 3.1666873 1.2814772 3.539266 -1.9025551 1.1226982 -1.9938676 -3.1708813 -1.0893162 -2.1178098 1.5397192 5.086317 -7.742136 2.443574 0.8647389 -0.3296542 -1.3438554 0.5763309 1.5776247 0.14612228 -1.7268803 -0.2935451 -2.9815369 -2.363157 -3.666056 2.9265964 3.2904084 5.2844434 -0.3761598 0.38718817 -0.73704576 3.5831094 1.6574203 -1.3443226 -2.3301482 2.1545913 2.6699612 0.4248576 -0.58826596 0.23841487 -3.0094006 2.0158973 -0.03377956 0.087543696 3.7977052 -3.0188568 -0.29810506 1.8649814 -3.029102 1.3669255 -2.43605 2.701265 0.012697744 0.4368835 -2.4728882 -0.48052678 -0.700124 2.1086707 -8.603224 -0.36109793 -1.6459849 -3.508266 -1.800273 0.8360141 0.6188877 3.5097027 -1.8253441 7.1928973 2.9684753 1.3315228 -3.0210862 -3.4622405 3.0331137 -3.5401254 7.289084 0.55449814 -1.1277927 2.352867 5.557725 -1.8473217 -2.7874742 5.3486786 1.2958921 -1.259881 3.3050494 -2.5740228 3.297495 1.5514183 -4.234353 1.2950126 1.2104297 0.7211349 8.250578 -1.608617 -3.1573596 4.6302004 -1.9781357 -0.054533318 3.7344513 -4.3730354 -0.2397616 -0.13646248 -0.9206742 -1.2630064 0.6554127 -0.71676445 2.3696678 -2.3302495 -2.320497 1.0584128 -5.1536374 2.3395226 0.40412614 -3.6055036 6.651015 4.256682 -3.2321503 0.47097227 2.0135944 1.740897 2.9515681 1.4516592 0.2144204 -0.16982989 7.571071 4.3781066 -3.4396107 -2.5377884 0.26812592 4.1043234 -2.7279406 1.3443159 1.9588661 3.8631213 -2.3400853 1.5420899 1.7610145 0.94204146 5.1804633 5.125576 3.1082544 0.34638953 0.5102808 -2.592824 3.544089 0.85397595 1.2593088 -0.57059455 -0.8647238 -6.85938 5.332177 3.752298 1.2828872 1.3662338 -0.4705178 0.4194392 1.8209815 2.839265 -2.9606886 2.8323796 1.1867068 0.7088654 4.5637274 2.605638 -1.4057842 1.583552 -1.7549114 0.22125281 -2.8127103 -0.91324776 -3.2412438 2.5218885 -3.8829086 -3.057076 0.13228542 1.7697997 0.19996905 2.771737 2.4712877 6.436664 -1.2494065 0.61672854 0.4575581 1.7457939 1.3098369 0.1475417 -4.0458636 -1.5955672 0.6387024 -1.5504003 -0.11700247 -0.8793597 -3.421913 0.7417759 4.972181 -3.3483098 -5.1628985 -0.596804 1.6337856 2.1162143 3.2681181 2.7339797 -1.9954237 -0.88939464 3.3685381 -3.8815234 -0.31934893 -0.9467124 2.5537066 -1.7488616 -0.30551597 0.42102212 0.8505165 -2.1581626 4.95905 1.7697197 4.524173 3.7926035 -0.8264477 -2.5043395 1.2048962 6.851577 7.7232203 -1.5721663 0.51684415 0.18441811 3.9191303 -5.3368115 -5.098481 -2.3031385 -1.9295306 5.587889 7.4103346 -2.5863547 3.8027883 0.54840124 6.648082 3.635597 8.256697 -3.0631683 4.9048214 -3.1009898 0.17227167 -3.996005 0.11264683 2.7775083 6.7083116 -0.27046603	Thiosultap is a nereistoxin analogue insecticide that is 2-(dimethylamino)propane-1,3-dithiol with both sulfhydryls bearing sulfate groups. It is a conjugate acid of a thiosultap(1-).
118796883	-1.9089861 3.1113007 -3.721384 0.43333825 -4.193205 -2.596531 -2.0064244 1.6488804 2.1144745 1.2432548 3.82347 -5.981935 -0.3535221 8.098831 -0.13600041 -2.73499 4.449102 1.0907027 -4.824715 3.5696597 -1.4580858 -1.1109405 -4.2351213 0.4919712 -2.536452 -2.9421935 -0.7741204 3.222814 -1.363265 -5.4015584 -0.673672 -2.8679798 1.8491113 4.7716317 3.2491052 1.8387696 1.4286942 -0.6969277 -1.269277 -0.8952524 0.47564128 2.4280937 2.3348093 -1.7073727 -3.7419853 0.80492234 3.0602245 -0.96512496 1.4601123 -3.0279107 3.5379639 -3.0371985 1.1754112 1.7582511 -3.271936 0.6296953 -1.7417724 -3.239038 -3.6990874 -2.7975824 1.7369214 0.45723876 -2.019289 3.9190395 -2.56009 -0.27494454 0.7319487 4.202071 -1.955651 2.003531 -1.1850253 -0.6421237 -1.5934988 -1.0945814 1.2361084 -2.7145 -2.5113263 5.009531 4.812191 5.2150884 1.5701307 -2.7942317 0.5423636 6.575444 -1.0369918 -0.664477 2.289258 -1.6373744 5.8477454 -6.4619293 -2.0327873 -0.73729885 2.1642313 -0.84752655 -3.8638682 5.5528255 1.1312594 0.35056686 -1.7832619 0.48010048 -1.2151548 -3.521854 -4.6678205 1.9888246 2.8311374 0.54057455 3.337121 -2.5070496 -4.2043343 4.9614472 -0.6831193 -0.7149916 -2.605038 -4.974797 5.522205 -0.21034235 -0.09587416 0.19544154 3.2375374 3.1722472 -0.8793732 -1.7786846 -3.8832195 2.1272435 2.8318357 -3.733469 5.957084 3.1854289 0.90511996 4.067774 1.765512 -1.033422 -5.7405095 1.3009249 7.229094 0.8864678 4.6538854 1.673512 3.1229446 5.857193 0.69502956 0.37089306 -0.25002247 1.1893809 5.515331 0.1966595 -5.326959 5.764754 -1.2438655 -1.5314093 3.9846232 -2.4477568 -9.352213 -0.48568812 -2.3833873 -2.0392194 1.9745141 2.6510031 1.5630132 -3.3265572 -0.85947204 1.1122563 -8.458633 0.03373316 -0.05099285 -5.5324483 9.111125 3.093789 -4.7485137 -3.3071156 0.24758774 0.8930955 6.4018416 -0.37419003 1.0694033 -1.6785071 1.9352025 3.2141306 -0.5467447 4.4158072 0.9486314 -0.66661114 -3.029603 -3.0804982 2.620586 -3.5815349 -4.4133606 5.9977202 -1.2404115 0.0457851 6.7199364 0.8393099 1.0647625 -1.8077817 0.9166369 1.6665158 2.1961632 -1.9464161 0.50887865 2.5720675 3.495389 -3.872284 0.051425643 1.2380038 1.8162845 3.9130373 3.5886188 -5.675069 3.2604756 1.752 2.675206 2.8525481 2.3992734 4.110563 2.5761817 1.5352348 1.1084679 1.730618 -4.0893497 1.0963768 2.9502273 -8.528148 -1.3575622 -2.3477268 -5.0550203 -1.6161689 2.0195727 -4.598031 -1.1470366 -3.170156 1.7181404 3.144454 1.8669964 -0.6099799 0.5505424 -0.3889865 -0.37897512 0.07521868 -0.46996933 -1.4359424 -0.65525365 -6.8408074 -5.5478992 1.0503855 -1.1473556 -2.3138006 2.7543397 1.4742649 -3.6203713 -1.9536403 5.287964 3.9473023 2.2812572 -0.23105983 -2.2451181 1.1027609 1.7707412 -1.5032951 -0.10049161 -3.62546 0.038955934 -2.9873242 -6.119987 1.291477 -3.548936 -0.9682391 0.098294586 1.7598891 1.4073951 1.4200021 2.6741295 -3.24188 -0.27274513 6.02135 4.086816 -1.9094696 1.9551353 3.0082817 -3.024666 -4.5033455 -5.683111 -0.12271106 -3.6368952 3.4601676 2.4922862 -2.1163113 -2.3630943 2.2029183 1.6649485 1.4582292 1.4723084 -1.2471495 8.100188 -3.3733768 1.3620224 -4.692105 0.8815154 1.6662103 0.75529444 1.6593509	1,3,7-trimethyl-5-hydroxyisouric acid is a member of the class of oxopurines that is 5-hydroxyisouric acid carrying three additional methyl substituents at positions 1, 3 and 7. It has a role as a bacterial xenobiotic metabolite. It derives from a 5-hydroxyisouric acid.
5317238	1.3731755 3.5421395 -0.07418982 -3.5780673 0.10986529 -5.542124 -4.0402956 1.5465358 -2.6628518 2.652034 8.419598 -5.1962547 3.7784483 4.113341 3.4580016 -0.91184753 3.0917783 0.7164227 -7.2974877 3.6470017 -2.1501582 -3.0561354 0.90479285 -5.1228256 -0.92331505 -1.3187671 1.898969 6.676187 -2.851065 -2.8690267 -0.3392513 -1.7380779 0.48154554 2.5809698 3.1023083 2.1968894 1.8207134 2.4414985 1.5035089 0.20547661 -1.1052068 1.5408378 -0.11169871 -4.307653 0.2496435 -0.99885863 3.3010104 -1.5898181 0.20194559 3.4999 4.8894644 0.92927694 -0.09091012 2.1952543 -0.70350856 -0.09668706 -3.6360812 -1.1035225 -0.53216636 -0.4329697 -1.9303807 -1.2242488 -0.8230457 2.9084125 -0.35392737 1.0956022 0.87394583 -0.10558525 1.1534886 0.8245764 2.345766 -0.6425364 -2.5324159 1.0008638 -2.4671323 -2.5618474 -5.6594214 6.2657037 4.2577796 4.9683814 -0.07295384 -2.0175173 -0.57342166 1.0580337 0.47336486 -1.2934371 -2.2116246 -1.1229309 6.494962 -2.6368546 -0.26628774 -2.6504185 0.86921036 1.3853027 0.83297276 -0.08964917 2.1641433 -0.71369404 -3.419401 0.67786515 1.6347322 -3.1075642 -3.7513497 -0.9118937 0.27522427 1.5697463 0.07610877 -3.5303113 0.9899323 0.19680005 -1.8252431 -1.8582218 -3.9839716 -1.7579645 3.899928 -1.4860423 0.112126976 1.8762286 1.3859475 3.9920487 3.3475618 -1.2124679 -1.8898668 -2.1065128 4.757322 -5.574225 3.4687119 4.3910136 -1.3126378 2.138759 1.9377241 -0.61328524 -5.752454 0.6732446 4.950399 3.566828 -0.8922081 -2.4695096 4.1079845 4.447434 -1.1315695 0.83881927 -1.098071 1.7704477 6.3462276 -7.5486684 -2.0619497 1.8754337 -3.0306034 1.038285 3.2744195 -1.3003224 -7.227028 2.3078966 -1.1408561 1.6171417 2.1573777 2.0846603 2.5961304 -4.554881 -3.6012053 0.8566474 -0.16390392 -2.385714 5.2410192 -1.1889596 6.9384413 4.7097945 -3.1396298 -1.7490597 0.56255406 4.2081356 2.704623 1.1148278 0.11931494 -0.640633 4.5836124 1.0227158 -3.5072823 0.4998716 3.2823446 -1.7627349 -6.6158395 -1.765029 2.1336362 -0.99631554 -4.295987 0.8689663 -1.7237957 0.9246715 3.4932275 1.8075378 1.6299348 -0.10952477 -1.6054544 0.9376668 5.383893 -0.95298344 0.50664204 0.32372797 0.025415212 -3.9237475 1.454316 2.4532921 -1.1272349 -1.3916339 0.33257553 -1.8191863 3.7419696 1.0532975 -1.6076025 2.819183 2.3498623 -2.0639157 2.7500372 0.67382634 -1.4184906 -0.4526518 1.2169919 -1.415919 1.1352795 -0.92352927 -5.4157386 0.65263456 -5.2623706 1.2063141 1.3107253 0.51802504 0.16272685 -1.5418584 3.6192462 5.7065067 0.9797351 -2.7732985 -2.4880235 -0.09797438 -0.29948336 -0.6199139 -1.9506581 -2.6844935 0.14529426 -1.6225108 -0.3437404 -0.31145275 1.0408813 -0.23436347 -0.07049444 -0.12861466 -1.8845129 2.1176605 1.6752088 4.035591 0.6444187 -0.18828326 -1.6527288 -1.3008721 1.8744168 -3.1969151 -0.012076788 -3.1689272 0.51556355 -3.4865983 -4.743232 -0.6399633 -3.1844566 1.039126 1.5284851 0.6195781 1.4871522 1.5335695 1.1221087 -2.6137912 0.97965133 5.376904 2.7981663 -0.12508786 1.652146 3.312228 2.5722132 -0.15212223 -5.5711474 -1.6323023 -2.720776 3.771685 3.2429159 -1.2112677 3.3723252 -1.5585457 3.055343 2.4649613 1.3100471 1.2815466 3.1705694 -0.45232484 1.5949216 -3.2605343 1.6881605 -1.0653417 1.6422917 2.9031878	Ethyl trans-caffeate is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is an alkyl caffeate ester and an ethyl ester. It derives from a trans-caffeic acid.
71464472	1.788447 2.472754 1.5585312 -4.825584 1.9523735 -6.122611 -2.761311 1.4943746 -4.704202 3.1283555 7.6072416 -6.109626 2.4841852 2.3532028 0.1944303 -3.561285 -0.896127 1.078505 -10.0140705 2.0183575 -3.1105373 -5.6185303 0.30566952 -6.1485925 -3.6165974 3.7496142 1.1356152 9.115142 -2.7926443 -7.4188194 -0.9421642 -5.669426 -2.4730523 3.0853882 6.105723 4.9861574 -1.6606046 9.40665 1.1611357 6.386234 -2.4120088 -3.4635692 -2.0845115 -1.9258531 -7.4280415 1.5616281 1.1995152 -0.64038813 -0.21691631 1.9026209 6.3722177 0.95437586 4.6470838 1.2689224 4.7538033 -3.8024251 1.8043395 0.03221649 -1.0433525 -3.147605 0.28646263 -5.6473656 2.1652377 6.611495 0.110351324 3.054913 2.066773 -0.6295635 4.0485716 -4.4227443 1.0828431 1.8486369 -5.7814145 2.4726012 -1.8596005 1.385504 -5.8409896 3.4300969 1.9789866 4.8304234 -3.680052 -0.9721582 -1.2833881 5.2132254 2.0180519 -1.9413041 0.47448748 2.0289552 6.2557774 -1.7254814 -1.5067053 2.1237986 3.8215342 -0.0009321952 -2.1576583 1.4260231 2.7481923 0.2295835 1.3550832 2.1539793 3.4266803 0.4273284 -1.9607741 -1.4086905 -7.352773 2.004352 -0.70364255 -3.774167 2.7564452 6.579633 -4.8581977 -0.34428942 -8.749734 -2.0166852 3.1096666 4.086796 -0.96473604 4.5691047 3.34086 4.1452 8.2548065 -1.4768436 -0.98206776 -0.878396 1.8348205 -13.568826 8.373406 10.656456 -1.1881404 5.2860694 6.2886877 -4.7159896 -5.0618095 2.8358226 3.9877079 0.7402945 1.8654308 -0.0871792 10.700524 1.9777275 -3.5598521 1.2668364 0.21601808 2.9254184 8.476257 -9.986815 -0.3176026 5.980937 -4.010914 -0.016037256 0.6684702 -0.346636 -9.456605 1.6926789 -1.7123512 2.4242392 1.7336352 5.5343313 10.171518 -2.0878742 -6.889965 5.4519916 -1.6736467 -6.0090413 4.935862 -2.9058533 3.2151897 7.9584174 -2.5951662 4.694218 3.8327732 8.756394 0.5806438 5.1196012 -0.17829387 0.67425525 11.118374 3.4478905 -5.8680916 -7.53578 3.1615145 0.8763912 -4.8755727 -3.2864368 4.6273623 1.433986 -7.3033824 2.6392798 1.4781946 4.869568 6.4574375 10.482786 0.57343876 -2.057159 0.11297175 0.95676863 3.3861043 4.07191 2.9856927 0.94417346 -3.850323 -0.48849964 1.8152077 1.2545309 2.1621196 -1.6853058 2.0445235 -1.290181 3.5094292 1.4969585 -3.3016894 -0.098299585 1.793665 -3.877067 0.17151019 0.5280385 -2.6259959 -1.3477314 5.4174514 -1.2012899 -1.0839531 6.1947393 -4.5983195 2.6385334 -9.662521 0.32865545 -3.8002772 1.1559212 -2.1591198 2.6629832 5.214806 4.043338 -3.1007173 -5.1857285 3.8756707 0.48040903 6.7856317 -2.0341048 -5.2117753 -1.2253267 -0.73486745 1.0287803 1.9477229 -1.8915004 2.3176098 0.632057 -1.266938 1.2378111 -2.9737425 3.0258322 3.7138023 3.9498732 -0.7219503 1.3196672 0.48124558 -1.1241512 5.460202 -2.0555274 -2.279857 -3.7042818 3.7042706 -4.6613655 -1.1375698 -3.918705 4.435836 3.2595346 2.42524 -2.8741262 5.2840624 -1.7554119 -3.551675 -1.8256134 4.1305976 5.3601346 2.1538045 4.5764623 -0.35240477 -0.859092 1.7549444 -4.667619 -4.285159 1.0840616 -2.2903876 0.9068632 3.8657935 3.5484354 3.9132924 -3.162813 2.0909772 0.8195337 7.767776 3.3980598 3.871191 -3.6302192 2.1455317 -7.4095454 -1.0711695 3.500753 3.3097897 3.8620877	(2E)-octenoylcarnitine is an O-acylcarnitine having (2E)-octenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
7015845	-1.7175071 4.2765026 -1.3183426 -6.376369 0.274592 -8.451844 -4.2979894 3.2566 -5.22983 1.1937175 5.388622 -5.9315896 2.0148604 1.0210373 1.6787719 -3.3258007 -0.11182007 -0.70603377 -7.765929 4.295581 -7.021925 -2.7619476 0.112169445 -5.8186426 -0.17150804 -0.5119715 1.1150129 5.3831606 -3.1783507 -6.4348917 -0.10876958 -2.9477084 1.2026674 4.877924 0.7048315 4.92259 1.7392359 2.3886151 -0.18141454 4.794428 -2.723933 2.377432 0.28668463 -3.4865732 -5.251995 -2.4329724 5.97546 -1.7852501 -2.363251 4.339586 7.108083 1.795477 1.3935481 2.7211204 0.2813778 -1.3914897 0.7093211 -1.7214222 -3.7254856 -1.1366674 -0.62788457 -1.2904701 3.5120008 2.2771401 -4.8128376 3.9266536 2.508286 2.1923332 -1.8550081 1.8427229 0.075211465 5.453583 -5.451772 0.25468138 -4.221203 0.033800486 -4.6562576 1.8669043 3.7839725 8.639275 -2.3940923 -3.0311527 -1.3761134 2.5893874 1.109044 -3.189118 0.26717904 0.27353606 6.556805 -0.7647366 -2.7422848 -4.945434 -2.8037105 4.408291 0.77730244 2.7642984 0.60972655 0.30109078 -7.3031864 1.7854431 -1.5726955 -1.5643966 -2.9747012 -2.3694663 1.6252007 -2.640637 -1.6137047 -4.5009947 -0.17315617 2.7510357 -4.9446287 -5.9946404 -5.6299005 -0.027961925 4.4510875 -2.7010436 4.051855 3.402635 0.48141313 5.9307156 1.3677719 -2.5038538 -3.7561727 -0.684579 7.3591466 -6.5356045 6.787926 8.302898 0.064742245 0.9321139 8.271788 1.1328555 -7.3909354 3.4844112 5.214384 0.6247489 -4.7961154 -4.45531 4.2221365 2.7587187 -1.2634946 -2.5681555 0.21869327 3.777201 9.323105 -7.8231974 -1.8248901 2.5465214 -6.649668 -0.03438393 7.1161227 -4.8040743 -8.689271 3.4809477 -1.2673821 -1.4441066 2.589828 0.2589972 1.9093194 -7.273202 -2.7961454 -1.8339224 -4.0910463 -4.3752894 4.1055093 -4.760349 9.986571 3.5924501 -3.7272878 -3.5922246 -2.756067 0.7260311 3.9706612 0.6561492 2.5423517 -5.1958494 7.0733914 3.6337895 -9.350695 -5.905503 8.660418 -0.91236407 -4.454814 1.8361269 4.9142857 2.4250283 -6.201347 2.727925 -0.91783446 3.1729236 8.339391 -0.17743644 0.7295259 -4.4536996 -4.083543 -2.6272664 4.2234063 1.5256664 -0.3872158 -2.0048342 -0.65650034 -8.720915 2.449988 3.8318741 -0.9124212 0.8740416 3.6704066 0.23761761 6.4357514 3.6992893 0.4088164 4.143807 0.1817947 1.8982867 3.623816 3.5198698 -4.681432 3.014646 0.5494964 -0.73446053 2.63343 -4.0937743 -7.061971 -1.9851395 -7.5637317 2.236214 2.851032 0.09057889 -2.244094 0.80801404 1.4585129 8.414129 -2.8329592 -3.969077 -0.15584615 1.2440412 -0.049625978 0.30375558 1.7799361 -0.8727715 1.8361514 -1.062798 -1.5712935 -0.9439492 -0.021288002 -2.4179528 1.4980092 -0.6790378 -5.628497 2.7107768 4.3049707 5.9551334 3.359397 0.28058332 -5.438633 1.2293648 5.277502 -1.7473776 2.7067611 -3.3728082 -0.70770603 -3.2683403 -4.023441 3.4231837 -3.0072691 0.39153552 -0.20534325 3.772226 3.0824482 1.249414 1.2129244 -2.0827675 1.9336475 6.6701274 9.234681 -4.986359 2.5300326 5.3812695 -0.3206715 -0.28163403 -7.218347 -4.4644313 -2.8897245 7.5581775 5.236769 -1.3942771 3.0520506 -0.102639884 3.9615316 -2.3634412 6.030319 -0.4169812 6.1368837 -4.2674527 -0.6964784 -6.1483793 0.038326427 0.89208615 1.6752152 3.4078076	L-alanyl-L-alanine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-alanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
5281126	5.0106125 5.369978 1.2593911 -6.057042 -0.5105599 -4.273344 -4.4368153 4.213082 -7.409205 5.575262 8.087597 -5.9710793 4.505581 0.4621767 0.6954216 -5.4805574 3.9373558 5.095904 -10.529669 1.5739095 -2.0140212 -3.7560792 -0.3462178 -9.161429 -3.8887997 3.733121 3.5383387 8.969274 -4.984329 -6.2360506 -0.5303588 -2.896832 -1.849868 4.925151 9.694522 6.350446 -1.2751304 7.513238 0.8083446 4.6981 0.39344501 -5.6491637 -0.21750276 -0.95347434 -6.6719866 3.766165 -1.3614501 1.5876855 -1.5369983 1.5207225 5.528282 4.747675 4.0459814 5.2024865 0.2818929 -4.902728 -1.7056487 -0.41539794 2.4207978 -4.0097303 0.37770283 -6.7723956 -0.93163955 9.332727 3.4464154 1.1540648 1.1689262 -0.91186184 4.703624 -5.842886 4.321081 -1.9985754 -4.984871 2.0673668 -1.6689554 0.66505265 -3.0671823 6.1127114 2.5014658 3.0660093 -3.9842136 0.30460927 0.67032033 8.950254 1.1018713 -0.7159219 -2.1004605 -0.08291514 9.059676 -4.834178 3.1460373 4.677455 6.4598107 -1.0611227 -0.8723252 -0.12282084 -0.37717682 -0.30376485 1.7286098 3.9673157 3.5770218 1.559211 -4.9419627 -1.0785974 -6.004899 6.107697 -0.5845503 1.090035 3.6624017 5.164646 -3.408149 2.4965715 -8.519567 -4.1093493 -1.2412075 -0.28107852 -4.0710793 6.0400147 4.694177 8.707562 10.285813 0.3799185 1.7124897 0.7754411 5.201318 -13.879545 6.5179377 8.610404 -1.5147688 6.3118215 8.368765 -5.11698 -3.8846307 3.1352367 6.368085 -4.1601524 2.5325856 1.2297673 11.379264 2.8330479 -3.6975632 1.1030736 2.0151403 3.8007069 7.8373413 -13.295118 -5.073348 7.639076 -6.6190023 -1.1224433 -0.90887123 -1.5364263 -7.19133 3.222693 -0.46107727 -0.31443936 1.2196574 7.7756405 12.391262 -0.9516597 -9.991542 5.1883497 -1.5720459 -4.7351995 7.5791235 0.1826433 3.5759568 9.992329 -3.304258 4.764201 1.3640501 8.070559 -0.9492773 3.205372 -2.7208898 2.3373396 11.140191 2.997014 -7.0741863 -6.0450225 2.7255769 1.0323675 -5.688317 -0.35304314 5.5099163 3.9534607 -4.395264 -0.65223986 1.9949132 5.6837554 2.5213351 10.569889 0.32230997 -2.4873612 2.5994656 3.9850974 5.275215 3.6483572 5.8976536 2.270779 -1.2475342 1.495473 1.3349602 0.8144721 0.43569037 -5.345871 1.577955 -3.068451 2.6805742 -1.2297251 -2.7568884 2.6192937 5.9674506 -7.5267277 4.4143515 -4.1579714 -1.8937765 -4.774961 6.616023 -2.990614 -2.8051193 8.298801 -5.443735 3.7754529 -13.102632 3.5770342 -5.4392667 -0.053809613 -3.4889407 4.931829 2.2785003 2.0288658 -1.1458253 -3.3746104 1.1210951 -0.8027672 5.903131 -2.764083 -4.5658545 -5.221756 -3.424396 -1.9474398 1.2902219 -2.5555594 -0.051610157 4.621312 -0.33869463 -0.2363394 -3.8987951 7.553065 6.026357 0.16253138 -0.45843107 1.1732085 1.8103056 -4.2725086 7.5574474 -3.0237525 -7.126812 -5.3909354 2.9137468 -6.065028 -2.739008 -3.221864 1.982799 2.2716703 5.644778 -4.0942216 6.7131715 -1.7608701 -4.5605464 -3.1021075 1.7064477 2.4860144 -1.3588575 9.518379 -2.0865784 1.0972587 5.2053223 -4.257205 -7.1704564 4.036026 -3.4030168 -0.11166531 6.185257 4.570317 1.7420645 -1.4107945 6.4447794 6.6174483 6.5105767 2.0108542 3.1761634 0.1736598 1.9813445 -2.4758463 2.527879 1.8491976 3.8817298 3.6594903	(9Z,11E,13Z)-octadecatrienoic acid is a 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum). It has a role as an antineoplastic agent and a plant metabolite.
91845863	-6.871292 28.286095 16.484278 -0.31612152 3.7664433 -72.97303 7.463804 -1.6366229 45.272568 14.0068 -3.6739292 -19.152308 -35.743855 27.766016 19.369665 -10.527412 19.0151 -29.53132 -88.41455 41.533924 -20.190315 -51.95185 -39.61961 -18.112183 -35.35173 9.579852 7.3955917 21.116522 6.2051764 -20.041885 7.3940625 -4.8763046 11.763341 31.37653 63.409008 -1.8000565 -17.733446 36.587547 7.994375 -0.7950238 -42.450207 12.706157 -7.8033686 4.949387 -10.276095 1.5436045 -3.4414024 24.662186 -3.4171846 75.66429 24.94863 -10.992466 35.196026 3.0583665 54.702747 1.6272852 -14.600272 33.15206 -13.834947 -6.976246 14.252967 -27.353458 1.0964438 20.434233 -20.193743 -2.673972 13.409004 15.229254 -4.1081004 -29.491077 2.4983644 17.125683 -31.711754 17.938566 2.6655626 -22.87796 -58.937958 42.92637 -6.1457133 8.17885 -29.787378 -26.041632 -17.673998 8.96499 18.088701 -5.657433 34.208107 10.24951 26.845598 -14.198848 -3.1256168 -3.1505167 -1.6093305 8.7828 -4.438127 -20.110905 30.77367 11.793748 0.64061093 -13.02251 33.456017 -1.9730595 -49.215523 -1.1685469 34.077503 16.899418 -0.47302026 6.71733 7.1852593 14.920462 -24.591679 23.562677 17.550266 -8.916035 53.361034 -33.96436 -17.405373 16.367928 38.4981 28.067661 35.846897 11.84797 -44.227165 -13.137819 20.90613 -72.0517 55.640182 27.74724 -45.27988 28.302752 -1.3831466 12.9836 -40.208775 56.06656 78.29196 18.19907 21.451262 -11.774555 51.1248 48.647453 -31.026594 1.2248607 15.1700735 13.741986 80.41011 -24.292614 -29.165548 57.194942 -45.389538 9.658967 35.384956 15.016975 -33.455082 12.311934 -2.1827078 24.887037 65.621216 36.225586 69.5292 -15.274362 -64.288795 4.437669 -29.61084 -1.5930961 21.691711 -8.881547 103.214 25.672115 -35.615215 -0.6190071 28.78379 39.33848 29.405245 -11.324645 -10.995098 4.823716 44.19484 41.681267 -9.821983 -4.2117944 -40.094753 9.092844 -35.81843 -0.5239284 4.9899216 -14.237012 14.286647 -31.774654 11.057954 -5.502098 23.059269 19.402939 7.587576 25.273739 2.9562361 28.434362 4.838044 3.368401 6.911953 8.016936 4.583723 -4.6224256 20.136772 47.549023 20.918417 -4.2995343 -11.694681 1.7613276 -2.5002017 30.53518 8.172621 -9.297605 -30.016834 -15.384946 -20.21062 29.784058 -7.4572244 1.8248729 18.20391 -24.928263 -9.477901 -7.1110306 0.24674444 33.96061 -13.537416 -36.670982 -35.933228 8.774582 19.400248 14.97952 2.0653007 9.079729 12.641379 7.2084103 -9.820478 4.1768622 42.919064 -2.2294147 -49.534348 -22.154755 -13.889022 -8.320713 -2.8236558 -6.522773 31.937225 9.881054 4.6260667 -27.000109 -8.062514 -7.3720717 11.008962 11.8907795 -23.993126 20.0954 26.460367 32.71772 -1.3340911 -54.768658 -25.825245 13.845996 -27.861862 -22.482584 10.911708 -2.9954114 7.933977 -16.729177 26.859854 17.55206 33.204292 -5.751687 3.3178082 4.1073937 2.921153 1.486301 56.37275 53.615547 -3.8633153 -25.48385 26.332174 22.726818 5.6478243 -13.61133 5.594943 -0.68788815 35.810318 -32.015263 -22.017841 -16.947807 43.741325 12.968437 13.879265 -19.585375 63.06301 -3.7833183 17.834877 -50.307034 -8.243456 -14.6421385 29.342115 13.866706	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
72715820	5.60332 22.489904 3.691576 -9.306376 7.5385833 -28.120632 -2.4608946 18.137375 3.990142 13.884717 14.9544525 -18.405458 -1.9843162 7.0079384 4.838102 -9.676281 6.8514266 0.9180322 -37.400627 15.3744755 -22.366777 -20.42478 -19.099089 -22.265718 -17.253128 10.056259 5.2916303 20.956594 -9.770794 -16.484936 -0.05486767 -2.143032 3.6399019 19.30802 21.294508 10.992211 1.6406518 25.279814 -0.9937546 7.2086253 -14.672128 -1.2948446 -5.5047193 -8.24951 -24.751343 -0.15363306 5.8022127 2.3726034 -2.8668172 14.229296 22.719618 1.8365247 14.288973 13.760732 20.58819 -7.7338014 3.872076 -0.4205444 -7.4260573 -15.002259 4.3607903 -17.922983 13.555939 21.960205 -3.800755 -0.82618046 6.350431 1.487538 6.557041 3.7664404 1.3857069 8.54095 -23.010174 12.431311 -2.1391296 2.4917064 -18.532272 11.625109 6.2771883 7.934838 -12.390852 -11.551931 -0.6734427 11.923715 3.700092 -4.5268292 13.799549 8.986116 21.375406 -12.0906725 -4.123121 0.8921928 9.3649645 4.258701 -5.3674994 -0.705024 14.307384 -3.6929886 6.951948 5.7600822 12.846807 10.770848 -15.012521 -4.127544 -4.1825337 -0.6560484 0.2999208 1.9114381 8.432788 25.725086 -19.902233 -2.10668 -15.833311 -3.0479665 14.234974 -4.2667093 -2.9223213 4.5743294 14.969436 17.837017 21.038977 1.1591047 -29.555084 -1.2518848 11.82358 -26.134329 31.737585 20.200228 -5.17114 22.109156 18.290234 -1.3875816 -19.930819 20.962254 30.147825 -1.824884 8.789577 1.87341 34.828857 15.160972 -5.250087 -5.4074755 4.7388577 19.907595 33.128788 -30.113802 -9.435459 30.585524 -27.445877 5.4586143 18.331509 -0.47332314 -27.602255 5.838387 -9.90444 8.116791 24.473059 26.021828 30.678362 -12.143205 -19.513779 1.944965 -24.543016 -13.198997 11.240162 -11.559917 35.053795 15.2161455 -17.564625 0.9453343 8.009316 15.511962 13.098971 -6.3824363 0.24474567 -6.50853 31.59237 12.50845 -8.382358 -10.7532625 2.9468808 -3.5252366 -10.321788 -0.6032339 19.442446 4.613488 -3.92632 -3.8983526 6.0988526 3.1046562 18.564898 17.672588 2.1801786 -5.530254 -5.9271235 8.993513 4.02734 0.072146654 -0.18403454 -2.2601454 -12.238815 -10.830042 14.113507 18.285683 3.8514867 -0.994627 3.2021093 -3.3744824 12.94695 14.2281685 4.338787 5.043967 2.2618923 -0.61959136 1.9607308 11.257248 -10.579105 7.2600136 17.479464 -3.6584203 -5.313723 -5.3145475 -10.213997 11.549707 -25.468275 -9.416686 -8.531476 4.3573027 -2.0807185 2.2686484 -0.23017505 13.622696 -10.450102 -7.59605 -0.018887281 2.004107 23.220205 -3.1308799 -6.3625293 -5.105637 5.769607 -1.134572 -0.6343874 -6.3897943 15.105628 -1.7638767 1.5276798 -10.512746 -6.525002 1.1951685 18.464548 8.160125 3.7859323 2.7748199 -3.0926409 6.8162856 8.506825 -24.339777 -8.3636465 -4.1079803 -2.592503 -13.49858 -3.8818002 -4.3257513 8.32945 -3.4884741 9.7547 -0.8703639 12.46053 -9.109988 -2.6564596 5.037643 13.557784 -0.63860357 23.675339 11.240617 -6.47624 -16.197311 1.7910721 -0.20841248 -1.9468547 -6.383762 -7.6960735 -0.72568583 16.502485 -9.332018 0.33939525 -6.101701 12.566832 -4.057439 18.501774 -4.4813166 18.407227 -6.953896 2.9815328 -22.750774 0.32110745 7.7597885 10.383669 10.626507	(3S)-hydroxytetradecanedioyl-CoA is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a (3S)-hydroxytetradecanedioyl-CoA(5-).
10173103	-4.097719 4.8101525 0.25896874 8.651614e-05 1.9068203 -12.732887 -3.0804243 0.7319568 4.869108 0.06290786 0.91209424 -5.233386 -3.8086808 8.924152 5.309375 0.21298577 5.289583 -2.3890908 -18.072826 8.083459 -5.588066 -7.023389 -3.2281327 -5.845751 -3.8862424 0.18474746 -1.5586085 7.178704 0.67976534 -2.6714764 -0.46940643 -1.4402037 5.8562903 5.000136 8.538712 2.4747036 -1.3487847 5.022969 1.4784853 -0.9434411 -4.919505 -0.44721472 -2.5230305 -3.4602134 -0.42337096 -1.6064365 4.365077 0.38664412 0.47111115 10.688013 5.433014 -1.4229668 7.1355057 3.2000384 5.48265 -0.20070016 -5.0696807 0.098764464 -4.5730963 -1.85179 -0.8804558 -1.4005221 -0.39761704 1.783871 -3.0734322 0.7879557 0.2472866 2.1978374 -1.9038562 -1.0802045 1.2305616 4.031101 -3.1275508 1.4869462 -0.92567235 -3.4762924 -7.9969835 7.4557548 5.604411 5.4771357 -1.0187159 -4.4351745 -2.1040347 1.2926922 0.43242168 -1.7229725 5.0099173 0.19917502 6.7165475 -3.2966542 -0.3459325 -2.7985668 -0.8416875 0.57966363 0.10746148 -0.14957431 1.9939517 2.0120237 -3.3949575 -1.182703 3.5094986 -2.313912 -10.084287 -2.1376257 7.2381396 2.379139 1.6004397 -1.1712282 1.4059263 2.7008636 -3.8157513 -0.66467774 0.45592877 -2.3321023 10.877347 -6.8838477 0.47746152 2.282453 6.734969 6.589831 6.215325 -0.6520143 -9.726835 -2.309311 6.0339675 -11.469512 8.864456 5.095289 -6.454542 5.8369074 2.5016663 -0.53653187 -10.415775 7.9758043 14.767281 5.5688424 2.7647593 -6.114614 8.14223 10.931255 -5.93605 -1.1034842 1.9955815 4.2936287 14.904426 -5.7899446 -4.4166107 8.167685 -9.544818 2.099766 7.9147506 0.25479063 -13.087419 1.1497014 -0.72928876 2.8417377 11.729544 2.4702263 6.1917186 -5.3318405 -6.529969 1.4293385 -5.646144 -2.8999465 5.675387 -4.574128 16.29281 4.660268 -4.35453 -1.6445652 1.277445 4.484888 8.019718 -5.423061 2.4663317 -1.5810169 5.2724752 3.4178872 -2.9883595 0.33965164 -0.0293445 0.5244928 -5.779763 -2.4845736 4.7955794 -3.8903942 -2.8151433 -1.0824491 0.27817282 -0.6764308 8.372141 1.227081 0.7832341 2.7837613 -5.2009764 3.866108 2.897952 -2.691292 -0.54438573 -1.0351137 3.2563574 -7.2983313 6.2194147 5.173434 2.605446 0.042237878 -2.9758778 -0.9469609 2.5420601 5.215786 -3.2804973 5.0394197 -2.7606356 -1.3296361 2.771509 2.9433775 -2.0053804 1.5986185 0.33660167 -4.362143 1.4885176 -6.7071486 -2.1358967 2.9532123 -4.5758557 -5.225021 -0.65003955 -4.3220997 5.832486 -2.0925164 2.1940322 4.4056478 3.574258 1.5742264 -2.6286416 -0.8596596 4.900431 0.3689235 -5.316429 -0.62846315 -0.32381442 -6.843397 -2.393756 0.53116584 3.968576 -0.26171935 2.9919577 -1.5431285 -2.7230146 1.7073191 2.0929189 4.7310905 -0.23835286 1.6880856 -0.62979674 3.5608084 2.1696236 -11.906428 0.003576927 -1.3141265 -3.9854262 -2.9183042 -1.1138158 1.1464036 -4.953358 -2.246209 2.4940655 2.3339047 4.188788 1.1575668 3.3619053 -2.092621 0.3337238 8.385091 13.279123 3.440966 3.2752159 0.40307313 1.4275126 0.026627712 -4.19214 -7.425945 -5.23824 2.230212 5.405355 -7.079225 -0.779554 -3.1494987 8.084451 -0.10725672 1.8131449 -0.060137153 11.797154 -4.103214 4.529631 -5.9622736 0.7293566 -0.11132522 5.2070026 2.7470975	5-bromo-4-chloro-3-indolyl alpha-D-galactoside is an indolyl carbohydrate that is the alpha-D-galactoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-galactoside. It derives from an indoxyl.
439500	-0.914541 3.3845243 -1.5008385 -5.708199 -1.3385779 -6.9408393 0.76271594 4.1728783 -2.4271493 0.7216672 1.3512183 -6.8924847 -0.096943386 -2.3079941 -2.1445606 -4.1091585 0.341579 -0.8072891 -6.5662875 3.8963928 -4.7533984 -5.38193 -2.4859424 -6.2245464 -2.0054085 2.3937182 2.8956914 2.4198585 -3.773549 -6.541485 -1.4343202 -2.4923744 2.4340296 6.5636907 2.2020152 4.8011136 -1.1792868 5.2250733 0.955212 8.035194 -3.0674825 0.86148596 -0.8392552 -1.0760254 -8.668013 1.276547 -0.8937471 2.6372893 -2.944222 4.6334634 3.718896 2.0598147 0.7084868 4.947256 3.9277353 0.176874 1.9752865 0.42193002 0.54600406 -2.2786875 -0.07129705 -5.0344853 5.3372903 5.4057627 -5.0663605 3.4185486 3.7700512 1.833014 1.2860185 0.9868859 2.6985743 4.8478074 -5.2959027 0.4581164 -3.2677684 -1.6662583 -3.5359485 0.382477 0.7532794 4.3839364 -5.800729 -4.9902315 -1.4935911 4.3304496 3.7720025 -3.379277 -1.1485674 4.885933 3.831339 -0.1812944 -1.0396034 1.3797663 0.1725386 4.155086 -0.27708775 1.1047838 0.9559742 -2.1444402 -2.9449708 0.7964466 2.2132347 1.3554952 -4.1788597 -4.4436426 -2.049712 -1.0449822 -3.198419 0.39568013 -0.65916145 3.8151238 -3.469041 -1.9246377 -5.1651626 0.20768097 -0.40820783 -1.7105765 2.4169304 4.162765 1.6751567 5.320594 2.0375853 0.49107096 -4.634781 -1.5944326 1.4887089 -4.095267 6.638632 7.411337 -2.3027017 0.7898615 6.956401 0.7182838 -4.354196 3.56228 5.5351706 -0.9921879 -1.617453 0.2862802 12.177582 -0.5426076 -1.377288 -0.7258955 1.5100188 5.6390653 7.861553 -9.423534 -3.4035463 4.3790655 -4.304853 1.6613367 2.006307 -1.4434946 -5.8060684 2.1056447 -0.14882322 1.4192969 7.3645577 4.5975604 6.6802273 -1.7277819 -9.021333 0.8941894 -2.174033 -4.4470963 1.1411685 -5.965606 9.560965 3.5155692 -4.0669823 1.1153353 -0.28746542 3.689748 2.5739427 1.0286658 -0.72748446 -1.6592242 10.966447 6.6689973 -6.9024863 -8.431516 4.903123 -3.319169 -6.0061417 2.961491 5.8726025 3.997334 -3.33965 0.14338669 3.1440685 4.4149246 6.7097216 6.201183 2.2550843 -3.8539453 -2.663958 1.6358206 3.6381621 3.3729186 1.8599005 -2.380948 -6.403987 -1.3951441 1.6480165 4.598355 -1.0616132 -2.64921 3.9226696 1.9467343 4.1677585 3.6540318 1.3938301 1.9218451 0.37201566 -2.8279028 4.6370687 0.39896795 -6.5047183 -1.7581316 5.9061747 0.029219434 -1.3095888 4.325337 -5.1900816 4.8317604 -8.962662 0.7521085 -3.0995297 4.2611294 -5.4948626 3.7756112 0.6206135 2.1373096 -6.1444798 -3.3277345 1.3614705 1.9262158 5.0476785 -0.17698121 -2.4547572 -0.6465968 1.7567681 0.3988966 -1.5067312 0.040394872 1.7976916 -4.852957 -0.5134119 -1.1605047 -4.205229 0.9321399 6.9996195 1.9149711 -2.5273213 2.99459 -2.0527024 0.095597744 7.2668943 -3.5250802 0.50132906 -1.4178216 1.0625243 -6.2334657 -0.6462568 -0.318252 1.0221211 1.1851636 4.058479 0.45486405 4.4342265 -4.2784505 -2.9735136 1.1622083 4.649945 4.5282817 4.815297 1.054904 -2.3973918 -0.61756194 -2.7020814 -1.8713069 -5.7704244 0.8621836 2.0649912 0.044680133 5.029892 -1.4824388 0.532041 0.47585648 4.3576984 -0.6626713 9.068422 -2.5410838 4.855377 -2.78495 -1.7327876 -6.174371 1.7371463 -0.1981639 5.9332433 3.681227	Glu-Glu is a dipeptide composed of two L-glutamic acid units joined by a peptide linkage. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-glutamic acid.
25203123	-0.08645758 4.020954 -3.1448197 -3.220062 -1.1946516 -7.215441 -5.553786 1.8401932 1.8462664 0.72826123 6.7604885 -8.053852 -1.0519593 11.865905 5.1961117 -0.6237649 6.6568704 2.1738975 -10.775754 3.8785045 -2.8569748 -8.289106 -1.4879193 -4.9525704 -0.5853329 0.050568104 -0.5942935 10.029412 -1.5853196 -3.1907454 0.97970814 -0.7275987 4.439348 4.8539834 3.7153072 2.156252 -1.0642604 2.7907805 -0.6281474 -4.078703 -2.788356 0.04206779 1.2395556 -6.710561 3.5183928 -3.6215374 7.9446044 -4.911911 1.4224616 6.4066577 6.850473 -1.8773209 3.8700004 4.9417057 -1.3043056 3.966987 -7.0991874 -2.73649 -2.3828576 -0.55433834 -2.4025433 -2.5247297 -4.863075 2.1535816 -1.5854013 -1.9444168 3.6856048 5.7980328 -2.2885303 4.5317464 3.5381365 -1.4311594 0.09367576 -0.92405754 -1.1947217 -6.713795 -7.871066 13.314774 10.733012 8.716918 -1.294912 -5.0107427 -0.02495687 1.5534924 1.3948036 -2.6451888 -0.33226782 -4.6955147 11.242623 -5.422677 -0.63189703 -4.267661 -2.8090687 -0.62160677 -1.5436792 2.1164737 1.993801 0.4796181 -4.349795 0.5041161 1.2131706 -9.699638 -9.786187 -1.8595423 8.251389 1.3180854 -1.5903928 -3.5302587 0.50963926 0.0486141 -4.5936356 -1.6730533 0.056058623 -0.15858476 10.070501 -5.172846 -0.6176919 -2.9382546 5.8710117 8.538623 6.309322 -0.08418795 -6.6898136 -3.1342742 9.717414 -8.7167845 8.723431 4.974512 -4.989445 2.804405 2.4774268 0.7663959 -10.272991 0.6875505 13.902968 7.2806525 1.7398052 -2.8583226 4.467801 10.4692955 -3.7107952 -1.9891105 -3.0892124 4.9413853 8.164947 -4.942349 -4.1546893 2.4594405 -7.523674 0.115227334 8.003143 -2.6562302 -14.459909 3.2449942 -1.948436 0.40556392 8.426897 1.0145983 -1.9463648 -7.7150254 -4.060371 1.2325956 -3.0283647 -2.8576696 6.0402803 -5.046896 12.162953 4.827472 -3.0379546 -6.241888 -1.7136419 1.7922456 6.781108 -4.058603 -1.0400387 -2.1261094 3.4551923 2.078908 -1.5043707 6.3047504 1.6910911 -0.84520066 -9.794292 -4.9571524 1.8388499 -2.5768042 -4.670041 4.513501 1.2828857 0.7425982 2.7881784 1.4857042 1.6213107 2.050356 -8.165096 -1.8508928 4.8345428 -3.9035146 -0.4822957 0.3731022 2.002292 -8.5098295 2.0374424 5.294099 0.686137 0.82864076 -0.81487834 -4.031344 3.5340304 1.6113949 -0.11928342 7.0366464 0.085595764 -1.2537347 3.3189626 1.1707075 1.947778 2.4542677 -1.8409038 -2.4647746 3.1085155 -9.085249 -4.816554 -0.8427121 -5.0232105 -3.3681555 5.392783 -5.892804 2.3989844 -5.85847 4.6131124 6.910598 6.3097744 -1.3464007 -2.5601072 -0.62137455 -1.9013554 1.47171 1.44158 -4.342305 -1.1432998 -10.394772 -9.702546 0.9035779 2.140257 -3.8655093 4.895463 0.17268156 -3.144372 -2.77465 3.9900088 7.0275135 3.4422557 1.8824254 -2.4720857 0.17160979 5.1393275 -6.924503 0.66289735 -6.5296583 -0.42694515 -7.185061 -5.37643 3.2957609 -7.227514 -0.21302491 1.0852563 1.1636147 1.843596 4.9679003 2.794535 -3.1050384 0.8037773 11.84268 11.912843 -0.59972215 5.360825 2.7178614 0.27981734 -2.2486634 -12.280369 -7.2714443 -4.990752 8.065202 7.2366323 -7.7815795 -1.2392448 -1.8112442 9.654235 2.7474782 -0.36229956 0.43574947 9.347738 -1.7694994 3.3933334 -8.194951 5.628345 -3.152973 1.7819064 7.45961	Versicolorin B(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin B.
6716	-1.4081051 2.2810113 -1.6422272 -1.5984889 -1.2377998 -4.705412 -6.4963226 2.668708 0.9228024 1.3372865 6.562734 -7.555842 -1.417045 11.623637 5.3510823 -2.932196 5.4178095 -0.859831 -10.279693 4.534339 -2.9374418 -4.16596 -0.6698296 -3.1034424 0.4879352 -0.71850115 -1.9693996 6.278927 -2.3996372 -3.2623622 0.35059023 -0.7804342 4.06905 3.332487 1.7651325 3.5412683 0.55913657 2.620159 1.5428764 -1.3539802 0.4457901 2.4122303 -1.5062163 -6.4093757 3.593495 -2.741044 6.4890256 -4.2295694 1.8879094 5.3874393 5.1946883 -2.1191049 3.1548047 4.1965904 -0.07309623 1.0301208 -4.003481 -4.956849 -3.8502011 -0.49084544 -1.2695972 -2.340508 -2.4426656 1.8462174 -1.1720338 -0.37576982 1.0519803 3.0525222 0.7550618 2.5255861 1.775366 -1.7938886 -1.1062132 0.4290067 -2.4191453 -2.5392761 -6.2360625 9.350989 5.897833 6.872252 -0.15460104 -3.7739966 1.5619049 0.7890124 0.9451918 0.112880684 -0.916885 -1.5808519 7.174761 -3.3856413 -2.3326974 -4.2530475 0.11220877 -0.38701403 1.9420686 0.5941171 1.3808669 1.3853269 -1.5237424 0.06478189 -2.7422035 -7.1271963 -4.816084 -1.413653 3.3083317 1.9866056 1.5826449 -5.326554 2.740216 -1.0999837 -3.7099793 0.089905694 -3.3284755 -0.7881307 6.236455 -3.0681546 0.61276215 -0.8977534 2.621979 5.8681393 4.3885098 0.15759593 -3.0557833 -2.56844 5.829297 -6.43907 4.9621234 3.1617637 -4.100919 2.4391022 3.1701078 1.9229281 -5.3905153 3.1381817 8.257847 3.3864896 -1.1081735 -2.9041827 1.3106953 7.9021163 -3.094827 -3.3672035 -2.3990521 4.933715 8.261752 -3.9429054 0.22595938 1.1342099 -5.168277 -1.2677336 5.7980814 -1.8824449 -10.813033 2.0139372 -2.6866767 0.369846 3.933748 0.94090223 0.87913954 -6.8755317 -2.5391412 0.7294548 -2.0481749 -3.543823 9.007633 -2.5028033 7.2317424 5.218623 -3.133698 -2.5085998 1.2422551 2.2704096 4.4958854 -1.6525322 0.737048 -0.9236815 4.03437 1.8506579 -2.359508 1.9643173 3.6213179 -0.8284813 -5.7983685 -2.521285 1.5251846 -1.4607934 -5.092669 3.7711232 0.49989635 0.28869334 3.7746272 -2.2679446 -0.31124085 0.89307594 -3.9085233 -2.2975955 1.8518262 -1.8589259 -2.1180365 -1.6404588 0.08266719 -5.391334 0.042953365 3.4621134 -1.1661681 0.68846095 -0.985004 -1.7729068 3.380075 2.084859 -2.7331204 4.2559876 0.4129145 0.23881845 2.856078 2.2514477 0.14371195 4.889109 -2.546801 -2.2799237 0.94795156 -7.403969 -4.7622843 -3.353234 -3.9364038 -1.2206384 8.097842 -3.1328008 2.6217952 -4.203349 3.0081472 8.133486 2.7407005 -2.5439787 -2.8458009 -1.0821458 -1.2085416 1.5403187 -0.37965804 -1.8358375 1.1479757 -5.4465923 -4.86308 -0.6165055 1.0094154 -1.3593445 4.292951 0.6917827 -3.8589847 0.037222967 0.324463 3.6997263 4.67607 -1.4799203 -3.317178 -0.29260543 2.19075 -3.1981459 1.5348421 -7.212986 -0.07083511 -3.314395 -2.9111981 5.58621 -6.0661426 0.55552316 -3.4890342 -0.24523507 -0.27626342 5.3106937 3.4552023 -3.4353037 0.4411627 7.150163 8.516888 -2.081935 3.8960226 4.6563563 1.8550515 -0.943989 -8.113932 -4.692895 -4.577392 6.6501327 3.8864071 -3.2239738 2.2958279 0.6537747 6.374406 1.0736295 0.44904378 1.154662 6.617834 -2.5737233 2.1924765 -2.9832149 0.2855729 -0.3482944 0.09282939 4.436164	Visnagin is a furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has a role as a phytotoxin, an EC 1.1.1.37 (malate dehydrogenase) inhibitor, a vasodilator agent, an antihypertensive agent, an anti-inflammatory agent and a plant metabolite. It is a furanochromone, an aromatic ether and a polyketide.
135398577	1.9522488 15.148484 2.1489909 -0.08020264 3.7946594 -22.688202 -0.98279107 7.836477 14.120967 5.0313277 5.7243257 -11.316879 -8.641991 15.777421 4.9734 -4.0436945 4.744492 -4.2578416 -29.285736 11.612437 -12.432382 -16.018742 -15.430147 -5.3732715 -13.347959 2.539575 -2.1209211 9.087018 0.20229447 -9.836695 1.4965619 0.058004245 3.8301444 9.738275 20.592903 1.5917213 -0.3440104 10.294127 1.4634813 -3.7720022 -10.632216 3.6990604 -3.7840495 -4.767699 -8.293774 0.8825816 3.502997 3.1236658 0.630517 10.878233 14.130662 -4.8915205 9.52445 4.433555 15.13359 -3.731813 -3.009977 0.36593658 -9.260707 -4.8264685 3.4563427 -5.7519474 4.2479906 6.1234965 -6.181472 0.49329042 4.0007515 5.6298647 1.7977139 -4.4283166 1.7265123 4.289549 -14.808407 3.4807813 -0.73029184 -1.8820659 -16.98422 12.407456 3.1499007 5.199129 -7.0022283 -10.29786 -1.3412794 4.402303 -0.037076503 -0.70332354 12.984515 5.002382 8.508224 -7.769392 -3.589324 -2.2176752 2.2233186 -0.128071 -6.428077 -0.7004641 10.904235 0.44068983 3.2910504 -2.1607523 7.478836 1.460938 -14.653837 0.1670309 7.889897 -0.20815022 4.1781416 -0.6568608 3.1554644 10.26571 -11.735134 0.3078831 -0.7989002 -3.0758662 18.863573 -4.952047 -1.3967738 0.6914527 14.579199 8.640797 14.54806 -0.55967456 -21.700653 -2.4070172 9.190668 -18.850098 23.090298 9.814275 -7.2384567 13.567157 3.8284602 3.2306821 -16.01906 15.257462 26.369324 4.173615 10.561023 -1.922203 17.572868 16.824656 -1.376948 -4.419469 2.9077475 8.442816 22.960457 -6.3507743 -5.6447062 21.664494 -17.125143 1.3278251 13.410479 4.358674 -21.297638 -0.19442731 -2.1945555 4.8924413 19.618486 12.208614 15.903631 -8.846155 -11.126942 1.946837 -16.886719 -3.917591 6.289527 -10.063721 29.05033 8.376963 -11.0693 -2.3360035 8.036711 8.02636 10.7948265 -7.0306625 -0.0727306 -2.3126879 13.040078 6.6042304 6.3160286 2.918046 -8.097196 1.2644597 -6.271401 -4.445256 6.2701497 -6.2797985 1.4695834 -5.101901 2.0559053 -5.6466894 12.158068 6.7838817 1.8661498 1.8263448 -5.223762 5.4470034 0.5663701 -4.5658274 -3.3743238 -0.52012646 -1.7586807 -6.657772 8.371507 14.886655 7.1287823 5.008563 -0.43365988 -3.9799078 7.4030128 10.515501 3.5332026 1.6344922 -5.282489 5.2369413 -3.8251736 9.223854 2.331076 6.057392 5.162727 -4.7858524 -3.6029212 -14.182897 -3.9078233 4.981421 -7.33408 -12.910138 -6.1582294 -5.534156 5.6849866 -3.1638365 -1.6093047 7.042493 1.450172 0.6093737 -2.964341 -0.21926895 14.076828 -2.3191392 -5.603709 -5.387006 0.7232245 -7.071408 -5.501996 -3.4495697 10.042199 0.37291345 3.1359036 -5.543248 -0.00022314489 -3.7014594 7.1625786 5.2200646 0.7588119 4.8356924 4.295978 11.826679 -1.0604783 -17.700827 -5.8193674 0.35576922 -6.174771 -3.8618956 -0.57783085 1.7803583 2.3396957 -3.5695908 4.379255 3.2296507 5.5083466 -0.69226104 1.2932513 4.9732785 5.755549 -3.6060457 17.858343 9.657605 3.42256 -10.373068 3.1230004 5.11133 4.242624 -8.745502 -3.3343754 0.17202549 8.462324 -10.770659 -4.074062 -8.343592 7.7014146 -2.241291 4.100973 -3.7396379 15.693848 -6.0461817 3.3589199 -11.540844 -5.449652 0.47454366 3.0224445 5.39384	GDP-6-deoxy-alpha-D-mannose(2-) is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is a conjugate base of a GDP-6-deoxy-alpha-D-mannose.
5282782	3.0909686 3.0815384 0.80198103 -3.2986913 -0.759045 -3.2458038 -3.1623745 1.8594805 -4.5244823 3.3348675 6.095069 -3.6399112 3.2367036 0.32492325 0.7912142 -2.583895 2.7603886 2.151153 -6.493767 1.5957421 -1.2233925 -2.702779 0.31664073 -5.687802 -2.6997862 1.4197599 2.500182 6.0956717 -2.9732327 -4.0510755 -0.5157423 -1.5271935 -1.221121 3.1221528 6.061935 3.9186084 0.12614644 3.5777173 0.93991786 2.6542878 0.25949013 -2.2720983 -0.275552 -0.87169534 -3.094883 2.355568 -0.5487133 0.22623521 -0.7608517 0.6235217 3.2557073 2.5306396 1.3140529 2.6271718 -0.05135559 -2.013304 -1.1429245 0.6770382 1.2212251 -2.3422868 0.41345972 -3.0823617 -0.19765353 5.1947064 1.010323 1.0291156 0.98817015 -0.016316444 2.9757867 -3.5190191 2.9789345 -0.76685566 -3.6692896 0.43776518 -1.287597 0.1556319 -3.0552084 3.8565216 2.0318696 2.4632864 -2.368274 -0.04388283 0.09991262 5.4350333 0.6436008 -1.0437747 -2.8135524 -0.6027248 4.7806253 -2.2961903 1.6785595 1.7879974 3.3626747 0.101806216 -0.74425364 0.06558486 -0.22218966 -0.7899014 0.12267607 1.7522758 2.179491 0.18845552 -2.8057106 -0.6829094 -2.655398 3.3095758 -0.5278805 0.354372 1.5651064 2.6181273 -1.5862238 0.47237825 -5.1918745 -3.277203 0.1568401 -0.4769571 -2.8055637 4.606645 2.9399924 4.857039 5.6472855 -0.42137355 2.1247442 -0.25853407 3.0378635 -7.2634444 4.1651244 4.951495 -1.6535743 3.4178236 3.659675 -2.714278 -3.5932443 2.418866 3.7550857 -1.6666512 1.2956429 0.014606267 6.5935616 2.547715 -1.1659477 0.6637261 0.6209478 1.7994475 4.2498665 -7.898345 -3.207496 4.150003 -2.8352005 -0.6566174 -1.2981801 -0.81488514 -3.7197745 1.86019 0.7153797 -0.5059054 0.33321893 3.768566 6.6564984 -1.3071164 -5.5112333 2.8868608 -0.07160795 -2.5107605 3.9808273 -0.20607106 2.5759838 5.968834 -2.19543 1.8681928 0.6153323 5.604436 -0.48798448 2.2769506 -1.7618889 1.5191237 6.112709 1.8735855 -3.3831785 -2.9659264 1.6862458 -0.29519314 -4.0486026 -0.3374238 2.9156127 1.7508926 -3.0239604 -0.421631 0.41179 2.3144164 1.7270132 5.51501 1.0851717 -1.0615404 2.0054176 2.5940256 4.233178 0.9182025 3.1120462 1.3837389 -0.20889518 1.009072 0.6399219 0.6939028 -0.26756594 -2.4479022 1.4340134 -2.3663533 1.8488436 -0.9676291 -1.7204584 1.5349302 3.628505 -3.689018 3.0456412 -1.9219699 -0.5547155 -3.306793 3.0434465 -1.4778789 -1.2936544 4.9552283 -3.7260075 2.3482184 -6.3037386 2.6569273 -3.4119716 0.40359017 -1.2136602 2.4881628 1.5109705 1.7679173 -0.407731 -1.7549002 0.30529195 -1.1462083 2.4705508 -2.1569314 -3.5272105 -3.2410135 -2.1285617 -0.73775357 0.5966985 -1.1086397 -0.032256223 2.4241278 -0.56972396 0.11455342 -2.4049482 3.6164525 3.3302436 0.66414857 -0.38688478 0.78104675 0.82323587 -2.598877 4.3848953 -1.3627788 -3.1940215 -3.0464633 1.5412064 -3.102415 -2.1589584 -2.2027729 0.46322438 1.8142875 4.363779 -1.7587976 3.372037 -1.0536512 -1.8477552 -2.0892448 0.99398386 1.8509055 -1.1050167 4.7275906 -1.0651704 1.0088551 2.4575055 -1.8676463 -4.4605355 3.1468523 -1.5602169 0.54132473 2.4324663 2.6305916 1.3081609 -1.2006499 2.8785732 3.7481563 3.3515694 0.7021874 1.3778644 -0.52784 0.57172024 -1.5453926 0.7111099 1.0022211 2.1576457 2.2726717	(2E,4E)-deca-2,4-dienoic acid is a polyunsaturated fatty acid that is decanoic acid (capric acid) which has been dehydrogenated to introduce double bonds with E configuration at positions 2-3 and 4-5. It is a medium-chain fatty acid and a polyunsaturated fatty acid.
71668284	-2.109963 5.3185244 4.458713 -0.20668948 0.8339693 -16.322506 0.35825253 -0.6231539 8.0940075 4.2543087 0.6416784 -5.4271874 -9.100923 5.553275 4.608681 -2.394339 2.7810097 -5.6381974 -18.226542 8.867609 -6.1180053 -10.832574 -9.51757 -3.814392 -6.4926176 3.4689257 0.91817236 3.5502107 1.5092332 -3.9908252 2.0717587 -1.9845483 2.248238 7.6616755 15.142657 -0.92245 -4.7216425 7.5277376 1.6156933 -1.1596992 -9.712223 0.27813226 -1.9547243 1.9801941 -1.9979289 1.2525151 0.23287237 5.587864 -0.77475893 17.4215 6.4559994 -3.5420067 8.433003 0.39710855 11.036971 -0.30604374 -3.997013 6.313395 -3.8817654 -1.214613 2.6976964 -5.8409805 -0.15492761 3.870645 -4.563763 -1.456678 1.9803776 3.630615 -1.1630094 -6.786801 0.3798104 4.3447933 -6.952397 2.5599947 0.21268849 -5.323075 -13.498702 9.018038 -1.8393478 2.1619477 -6.481202 -6.0766883 -3.7647471 2.602437 3.7327936 -2.17563 9.042749 1.8403726 5.0189347 -1.7383863 0.5524292 0.3148104 -0.51339126 0.9479896 -2.616887 -4.1785207 5.552131 3.4496467 0.08572447 -4.241487 7.5623918 -0.22197457 -11.028383 -0.21711153 9.092245 3.1538825 0.4220224 1.4804785 1.7784305 2.3791542 -5.9226484 4.2649016 4.3982763 -1.1529348 14.2599 -8.463444 -2.8832188 2.403895 9.4622555 5.9578204 9.315488 2.5465055 -11.1856575 -2.342681 4.580135 -15.550567 12.813219 5.832423 -10.289126 4.932557 0.33695832 3.746443 -8.731308 11.70646 17.046011 3.798202 6.6562276 -2.9548097 11.631432 10.456048 -6.8907394 -0.24089946 4.489344 4.2539907 17.49234 -3.6197748 -5.212062 13.06834 -10.418202 2.465353 8.08963 4.4276495 -8.400459 1.3021798 -0.4003343 5.546372 14.729322 7.516738 14.338342 -3.1595755 -13.3753805 1.2553792 -5.6221185 -0.23361258 5.4501734 -2.9925923 21.582747 5.243453 -8.367603 1.1078056 5.6657453 8.999206 6.1008673 -3.5676684 -2.3670766 0.6605214 9.561295 8.916192 -0.36164597 -2.1426167 -8.692878 2.6426504 -7.29386 -0.8957553 0.7516883 -4.7585444 3.1122768 -7.6277914 4.273883 0.12182409 4.7788386 5.529501 0.3760028 6.4604278 -2.1120818 7.051066 0.6201271 0.10024959 2.545704 2.965857 0.18625471 -0.63190204 4.7667794 10.289864 4.626506 -1.1303939 -2.3237653 0.7054363 -0.6175363 6.9571 1.6524892 -1.7070892 -6.421213 -3.7622533 -4.9921904 5.8957124 -0.9562259 1.5995219 3.809793 -6.3399615 -2.4148712 -1.7400575 1.2962551 7.8024373 -2.61768 -8.594629 -9.398114 0.7183044 2.1919987 4.453609 -0.8327489 1.7869886 2.5304303 3.4870055 -1.0381073 -0.34803772 8.988419 -0.3689866 -9.763161 -3.4939427 -2.3818548 -2.7063873 -1.799612 -1.9480972 6.3667808 1.821703 -0.7227587 -4.781399 -2.9736626 -0.9801998 3.3857777 2.03307 -5.1418786 6.1143823 7.408115 7.466879 -0.33244938 -14.369407 -4.259924 3.67335 -5.8174286 -3.9791586 2.5457535 -1.504893 2.0900507 -3.6283212 6.754627 4.1879296 8.369646 0.19555275 0.16593847 0.6450482 0.016067483 -0.5435526 12.37236 10.957348 0.6589052 -5.687143 4.7262845 4.809196 1.9443331 -2.7891905 0.7687087 -0.013030469 8.405999 -8.314134 -6.145606 -2.9924822 10.659549 4.088712 2.936427 -5.205233 13.210982 -1.9809194 2.899733 -11.883144 -1.7117894 -3.6757154 6.95521 2.956807	3,3'-neotrehalosadiamine(2+) is an organic cation obtained by protonation of the two amino groups of 3,3'-neotrehalosadiamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3,3'-neotrehalosadiamine.
90659289	0.34104007 0.8233491 2.1789188 -2.431098 0.5155457 -4.421304 -0.99670124 0.9584594 -2.1215222 2.4140851 3.2040627 -3.8181572 0.1195613 -0.66487265 -0.69682455 -1.2866341 -2.1894364 -0.59365517 -2.5666788 0.95239276 -4.8281245 -2.9984071 -3.4688 -5.2203264 -0.740933 3.8203356 1.1768321 3.0618548 -1.3433437 -3.4918616 -1.3105972 -3.5553272 -0.5265598 3.5379758 3.1311908 1.1748015 -2.732195 3.272229 0.87129855 4.406927 -0.9722988 -4.031604 0.440682 1.5964253 -2.938772 0.5876889 0.7494466 0.6112532 -1.449121 2.3259923 3.9818833 -0.56761575 2.3017128 2.4071226 2.861832 -1.633706 2.087849 -0.1968834 -1.1951189 -0.3364454 -0.9579814 -2.8125653 1.3062259 3.9615502 -1.3714173 0.9003847 0.117213726 -0.1073574 -0.33155683 -0.42437893 0.42137417 1.3771033 -2.4300175 -0.37949732 -2.2366214 -0.20948769 -2.1357012 -0.969791 -0.92948556 1.2139628 -2.8993816 -0.92051035 -0.69285953 2.2997663 1.1986731 -2.1464562 0.24574074 2.3743296 0.049886048 1.6456637 -0.5384815 2.5716772 0.20769836 0.8408939 -2.1639054 0.25168747 -0.4398169 -0.7156435 -0.16258818 0.8279723 0.8835479 2.0943923 -0.8140449 -0.5332826 -1.7728366 -0.3824598 0.4216975 -0.06647676 -0.17279801 3.08762 -1.4529543 -1.2718128 -2.8475227 0.45404342 0.87286407 -1.5871081 1.0778149 0.24044631 3.4717858 1.9585769 2.7620714 1.0742092 -2.0470793 -0.99886787 0.49233583 -3.0995054 4.1837044 3.5000064 -0.27629298 0.112679936 3.807858 -0.33523118 -2.3136547 2.5405633 0.48957008 0.21428448 0.5285186 -0.0035273284 4.9420843 -0.15269215 -1.0007732 -0.3645954 1.6736858 4.496928 4.6083574 -2.4193459 0.34685868 3.1458263 -1.8190583 1.0789465 -0.74161935 1.4841182 -3.2501671 -0.27485278 0.22370322 -0.60530555 1.3391325 2.0943449 2.9983878 -0.44392464 -4.4647155 1.8148797 -0.62693805 -3.8293622 1.2236956 -2.961626 2.2350495 2.7714372 -3.3473768 2.5988092 -0.24890342 2.4860268 -0.6531429 -0.3093392 0.88085157 -1.7547762 4.8934803 2.2939646 -2.439719 -5.8889146 3.41532 0.47052342 -1.3448143 0.39229897 1.977146 0.30370104 -2.9050543 -0.6773312 2.2526543 3.2740636 3.2667646 4.7183046 -0.72264904 -1.9140661 -3.4717326 1.2498041 -0.8566731 1.2018774 2.2885966 -0.5529947 -3.249313 -0.6386593 0.83876777 2.2668772 -1.1219791 -1.1751288 1.6219846 0.3181584 1.5578705 1.1806594 -1.8963491 -0.39308548 0.07231888 -0.9122644 1.8676727 0.93937504 -3.3902044 -0.39690933 1.7516528 -0.1302579 -0.08070178 2.355505 -1.3501794 1.1255252 -6.280264 -0.18027653 -0.9008181 -0.6740517 -2.8203518 2.8407743 -0.097905055 2.4676473 -2.9655714 -1.6415226 2.0630672 -0.2505067 2.9064324 -0.46841288 0.62409973 1.3349746 2.3321598 0.77168286 0.6404525 -1.6265969 0.844845 -1.7023684 0.7133975 0.17731397 -3.095596 1.6950743 2.739371 0.63594246 -0.1910687 2.0849967 -0.5528235 -0.18398862 2.9987874 -4.973279 0.404697 -0.5859355 1.8375232 -1.6397058 -1.0726485 -2.14812 1.570565 1.776533 2.9690945 -0.15412319 5.507177 -0.45494825 -1.3445433 -0.5676863 3.0690398 3.600985 3.5304563 -0.16780628 1.0685859 -0.71818763 -1.1273731 -3.0330815 -1.5838873 -1.341675 -3.017054 -0.10204539 3.5453622 0.8884865 0.06359118 0.5842449 2.241292 0.7099531 6.263551 1.9898044 1.7645121 -2.2731013 -0.13458164 -2.9482732 -0.39362592 0.3848974 3.1595488 0.5356026	L-polyhomomethionine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of any L-polyhomomethionine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a sulfur-containing amino-acid anion. It is a tautomer of a L-polyhomomethionine.
25201373	0.055750743 6.3128853 3.359838 -1.4239526 -2.3097234 -18.449127 2.4926236 0.12590973 9.683755 3.1545074 -0.96163976 -3.5909796 -7.714028 3.647203 1.9715078 -2.9177208 2.4672985 -5.797127 -15.921442 8.385561 -6.5038657 -11.645451 -8.518896 -5.340754 -7.024717 3.2643888 2.421208 3.9375823 1.2898495 -3.5004103 -0.63018 -1.7730075 3.2367716 7.9658465 13.785738 0.3543189 -2.5927434 6.5473084 2.6088006 3.2264163 -9.743647 2.8059926 -1.2429035 0.9599526 -1.7752354 1.1644359 -0.50908947 3.4967027 -3.259559 14.486963 7.2280703 -2.336198 7.714532 1.634505 12.69303 1.7407613 -2.816361 5.834637 -3.5861201 0.15943864 4.018776 -5.0801306 -0.6156183 3.1740096 -5.5739403 1.088863 3.7642465 4.4384975 -0.6846583 -6.7032533 2.0524366 4.872236 -8.033801 1.1289229 -1.4547136 -7.0459495 -14.284569 7.4543457 -0.3136617 2.6081386 -6.8469954 -9.125544 -4.323507 2.0642576 4.0785565 -2.2064822 5.0661926 4.2857804 3.2828977 -1.4027987 -1.1187999 -1.047933 -2.8283956 3.6416955 -2.9211736 -3.3612533 7.025778 1.9369748 -0.22376175 -4.173986 7.394672 -3.330052 -10.551131 -0.5527717 7.191526 2.8150797 -1.7280054 -0.74551135 0.6578704 1.9927617 -6.038411 4.483086 3.9163525 -1.3507335 11.858207 -7.5910172 -1.7243298 3.3563402 9.229036 5.8760967 8.602955 0.08301088 -8.4278145 -5.597917 4.066909 -14.590836 12.671093 6.975955 -10.058559 5.3133664 0.13150245 2.366809 -8.895747 11.018118 17.273655 4.836406 5.8414683 -2.4756346 12.436374 9.759249 -4.7570715 -1.0641608 3.3578658 4.142324 16.720575 -5.729814 -5.2445807 11.033836 -7.423041 1.2888265 6.686602 2.9335377 -6.292027 -0.15964736 0.90783036 4.4422283 14.719137 4.6848736 12.554731 -4.0884614 -15.328013 2.325903 -5.0580397 -0.9768166 3.5746832 -4.9125533 22.471785 5.773631 -9.385878 -0.5046387 5.7437696 7.9164715 5.9488053 -0.5714165 -1.3637314 0.988989 8.032408 9.294687 -0.6746026 -0.3306219 -6.304956 2.0431437 -9.858931 -0.67377913 -0.27333543 -4.6565385 1.5625032 -6.190362 2.110412 -0.3353986 7.081228 5.3055706 2.8428428 6.3482356 -1.7679918 5.193982 3.2202716 1.4155595 0.36274216 -0.10208319 -0.703829 -0.81509334 4.619726 12.15643 3.1000674 0.23214939 0.2765953 2.1508512 1.285403 7.6202517 0.73250204 -1.70084 -6.3490024 -1.8509343 -1.5084693 5.3673916 -2.6916485 -1.4637831 3.0673878 -3.7690544 -1.3185272 -3.3053443 -1.8827143 7.430098 -3.3272207 -8.924438 -5.485397 1.3634808 2.634978 1.7333045 0.37273246 4.1654058 1.7827054 1.8879828 -0.96998 1.1424805 8.881566 -1.3756361 -8.0022 -3.6738732 -2.2831035 -2.4066195 -3.6963217 -0.3375166 6.4527497 0.3781292 2.3594158 -2.9670079 -2.3542752 -3.2415807 4.16631 2.7198763 -6.5823555 5.862197 5.3156567 8.3596325 1.6119363 -12.553193 -3.424763 3.5850015 -5.238043 -3.9465816 2.657767 0.5318821 -0.48269922 -1.9200613 4.666085 3.4672925 8.108284 -0.47863233 0.13843098 1.8313129 3.6228065 3.47971 11.614512 10.0633545 1.1486573 -5.468888 2.6797836 4.5080156 0.41751212 -3.3704934 0.9281918 -1.5776087 7.4018307 -6.9517713 -4.6947308 -4.101585 8.895204 2.8759491 5.9062524 -4.478571 12.945587 -1.734731 1.5087491 -12.213871 -2.1929011 -4.7262373 8.034957 2.3450453	2-(beta-D-glucopyranosyluronate)-D-glucuronate(2-) is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid.
241544	3.7540429 5.5601373 -4.2926917 -0.11660904 -4.3691344 -5.531955 -6.596179 -1.7910237 2.2314732 8.487363 7.7906632 -6.0912967 -1.047358 12.2366705 4.0670958 0.36788398 10.589754 -1.23214 -8.795013 5.79189 -5.7310305 -9.112364 -7.54817 2.250895 -5.208063 0.6657034 -1.8919834 11.918163 -0.17073242 -6.045361 -0.5645263 0.31721288 -0.5312656 5.003558 6.8979793 1.435092 -1.3061472 4.4532504 -4.2593155 -0.450183 -3.7866573 3.2228508 11.11573 -4.5861917 0.3161965 -3.453709 2.9306703 -3.5460427 -3.5328612 3.2632565 5.887615 -4.0894217 4.474949 -0.33333036 0.24359739 7.5501647 -1.1266233 3.6202023 -2.1354115 -0.024510205 7.2886662 -4.2234073 -5.0672736 6.081391 -2.8883793 -2.1985703 2.7274816 5.908097 0.12756178 -1.357389 -4.093487 0.6205784 -4.313982 -0.6878429 6.0315256 -5.02985 0.5112563 8.680709 5.026143 5.668877 -0.68220747 -3.1389985 -0.82828635 7.3864155 1.673317 -6.8259683 3.7227647 -3.5569682 11.6385565 -5.345839 4.42228 -1.8895581 -3.531976 0.69708395 -2.7299821 6.75247 -1.5870256 0.91488504 -5.8481145 -1.6907656 -2.109139 -9.737602 -7.710829 -0.14210252 6.8706284 2.6157362 -4.315604 -8.665315 -5.367304 7.2817135 -9.407211 1.4422969 3.835202 -0.32974613 7.5671043 -2.5330863 -0.14379057 -3.1822686 3.1832047 5.5466166 2.1816432 1.802029 -5.08455 -2.577364 8.787461 -8.478694 7.390211 4.217654 -2.9276185 8.827574 3.7264528 2.4556625 -7.754792 -0.416744 8.033215 4.485442 5.3032093 3.6983342 5.262668 7.1232977 -4.630771 -0.35657287 -0.09814919 4.6254983 0.059473738 -2.661798 -6.147777 1.7157643 -1.7405461 -1.4787415 -1.9650409 -4.485544 -6.9146037 1.0971994 1.5659298 -1.4284297 4.7885303 1.9552832 2.3422687 -2.8677874 -1.550226 2.2168918 -7.349644 -2.9277623 -7.1897345 -2.5054986 7.138847 0.1993385 -6.516399 -3.564337 -0.34036618 3.1508975 1.7644292 0.3635388 -0.25574848 -3.5730448 -0.5352665 5.0394344 -2.1229753 5.0240526 -1.6083858 5.699995 -8.80289 -2.3384166 4.831769 0.03294202 -6.3931274 4.7880135 1.3011453 1.9841739 7.3020825 3.7994974 5.024648 -5.382119 1.3743153 0.6562394 9.2365055 -0.343796 0.20555082 2.1105077 2.0794325 -3.3987703 4.0635786 5.3503547 4.730333 6.665598 3.9027584 -2.2014701 2.3811839 4.9402156 -1.2409053 1.9247346 -2.601542 -5.1624675 4.5983706 0.119446635 -0.64501816 -2.0622582 -2.571446 1.7636756 5.3512635 -7.9805465 -3.2023876 -1.1592785 0.3194713 -7.105863 1.1877612 -0.30127075 2.0934122 1.787043 0.885408 2.0642536 5.741741 -3.5641503 0.25367585 3.32445 1.9333918 -0.17609102 -0.5382585 -9.382245 -4.7707267 -2.524272 -6.198749 3.2456763 -7.028334 -3.8975835 1.1769977 5.1918116 -2.6223457 -5.177018 2.527772 2.1881337 -1.5400401 1.698277 -1.721725 5.0990367 4.9042454 -0.95618457 3.9965801 0.21462953 -6.3470054 1.2486744 -5.3670244 2.5869098 -6.9559646 -6.0389457 0.781635 -2.934779 2.2769058 -1.0996364 1.1663051 -0.5820896 -5.261244 8.773651 7.2611475 -2.9350698 -0.84874177 1.596717 -2.06663 -7.447824 -9.915349 -4.996044 -1.0297934 4.2215347 1.373056 -6.1140137 -9.313828 1.7041712 7.5333133 3.7273686 -0.029221535 -1.322762 10.933449 1.5828502 -2.8687518 -7.1572447 4.2347994 -2.6601498 0.19197696 5.3264914	9alpha-hydroxyandrosta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
440352	-0.9045804 4.470376 -0.20174976 -1.4800348 -3.1190965 -6.158828 -1.4417922 1.8452375 -2.6857657 2.1469905 2.4588442 -4.2376304 -0.17820437 0.27160877 -0.1786704 -1.1919855 0.9032088 0.021664068 -7.328076 2.5092738 -3.3859255 -4.724487 -1.0877599 -3.7960072 -2.9088101 1.0185167 2.4495254 3.6771424 -2.12459 -4.154182 -0.6531162 -2.723137 -0.48148856 3.4522355 3.3898454 4.2884827 -0.40293694 2.9052465 -0.8299027 4.355848 -2.28887 0.039369106 -0.4691562 -0.25764048 -3.876486 1.6216617 0.6561944 1.2418482 -2.4538472 3.3192048 4.2432804 1.7664949 1.6233724 1.6429913 2.6690962 1.0301428 0.6188391 1.1779494 -0.393976 -1.591574 0.6793521 -3.6547403 2.3764858 2.9114761 -3.203127 1.7201251 3.4014423 1.1836867 0.56330276 -0.3677678 2.7527463 3.8706067 -3.2899897 0.7277305 -1.8939825 -0.59650385 -3.316912 0.7767273 0.90542185 3.2314713 -3.941429 -3.5399086 -0.0070269704 2.4040768 2.2185419 -4.0546136 -0.035151705 1.6309618 2.9069002 0.20773607 -0.22489417 -0.9734406 0.4093479 2.3874073 -0.22709848 2.2571588 0.7010497 -1.3712205 -2.830263 -0.8592788 2.5699782 -0.3567272 -3.3389566 -3.8498466 -0.25590533 -1.9716948 -3.321167 2.2075381 0.28235248 1.2332668 -1.8320596 -2.299886 -3.725565 -0.42486575 1.3028883 -0.8506091 -0.7295611 3.4402015 1.7631209 3.1207154 1.1427889 1.0929656 -2.5612814 -1.0366093 0.30783528 -2.2191508 4.7710342 5.3161473 -2.6326294 0.70019376 3.1953018 1.524472 -3.6564803 1.6476146 3.7616024 -1.6453404 -0.73251617 -0.7109238 6.920446 0.5197118 -0.9218399 -0.63516766 -0.5044265 3.9299836 5.1373863 -5.5005064 -1.052216 2.3429773 -0.6561697 0.16345784 0.7231988 -0.724452 -4.823066 0.46542817 1.5871992 1.2077613 4.4658976 2.4669132 4.193398 -1.0199379 -4.861073 2.2213254 0.24639413 -2.817414 1.2627316 -1.6170092 5.55682 1.4709638 -1.7356603 0.8950474 -0.6904675 4.6907845 1.9532393 -0.8888042 -1.2992368 0.7462553 5.8791943 4.3245573 -2.369409 -5.2919455 0.6629491 -1.7786856 -5.3345327 1.1436667 2.006932 0.59066963 -2.5412703 -0.03866884 2.7594006 1.3917041 3.616557 4.289334 2.3745942 -1.6198097 -0.21883179 1.914909 2.9591577 1.2666296 0.54915327 -1.1279453 -2.6272917 0.103580676 1.4940779 2.0171158 1.6744502 -0.32414672 0.83272284 0.35978884 3.6780305 1.6162128 2.693349 0.43811238 1.3842909 -0.2922072 1.4749616 -0.056188352 -1.7113817 -1.2774239 3.4049704 -1.5578125 -1.046041 2.9019887 -1.4484761 2.4564116 -4.228102 1.1750867 -2.1118438 2.351098 -2.902596 3.182656 0.6090593 1.9379878 -1.9849144 -0.5961677 2.457397 -1.764622 1.5105561 -1.1925948 -3.579809 -2.5257545 -0.47796488 -0.110281035 0.43925044 -1.3591881 3.199143 -0.88947904 -2.5746572 -0.30667382 -2.471777 1.3524027 3.9448948 1.604155 -0.28191862 3.4214895 -0.5881926 -1.3872089 2.8238509 -1.254992 -0.20223543 0.6682421 1.1348411 -4.1539426 -0.23549509 -1.9885013 -0.73417586 1.4800417 3.1853797 0.15768562 2.8972557 -2.4122996 -0.0571661 0.19314444 -1.2468554 1.2377185 3.435104 2.7442458 -1.2724869 -1.5458442 0.18105778 -0.10936943 -2.8716 1.7829663 0.9282507 0.9446983 3.4612155 -0.37866023 -0.45621553 0.8238966 2.689983 1.1971314 3.486583 -1.1498375 3.1925447 -3.6250672 -1.1168652 -2.6911125 -1.1528243 -0.056223065 3.2649882 1.5298449	(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid is a dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. It is a dioxo monocarboxylic acid, a dihydroxy monocarboxylic acid and an aldehyde. It derives from a hexanoic acid. It is a conjugate acid of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate.
122391251	-2.3530543 14.518994 4.5544496 -2.2359252 0.70180225 -32.741158 -1.2071255 0.3285461 16.32087 7.100497 -0.9219095 -8.314068 -14.541108 13.950357 8.769639 -3.9304242 9.199402 -10.9940405 -37.64855 18.9178 -10.250167 -20.523993 -16.12997 -10.302421 -15.255508 3.2831528 1.5770508 11.770064 1.8651437 -8.1614 2.4326904 -1.6329031 6.346148 13.7601185 26.2224 1.0082192 -4.678391 14.88782 2.0564816 0.18103811 -20.194695 7.070739 -0.8396989 0.8842578 -5.549961 -2.2999892 1.9984621 7.3731084 -3.762305 31.67619 13.083956 -5.0603933 14.460894 1.6621754 20.55112 1.2583557 -7.127659 11.412281 -7.8492203 -1.6860398 5.061033 -12.163115 -0.58734864 10.755352 -9.010793 0.108823046 4.29614 6.536039 -1.1087183 -11.276089 -0.23636934 8.911953 -13.755062 7.5891614 0.5391813 -11.012035 -26.157146 20.88031 -0.37735912 6.6239715 -11.969824 -12.761625 -4.8629766 3.7927656 5.8933215 -4.293976 13.542693 2.592238 13.800056 -6.989246 -1.5908338 -5.164941 -1.7918868 4.0118785 -2.7172596 -8.229128 10.802545 3.630016 -2.5999393 -6.71755 12.75117 -3.4482038 -21.140453 -2.312111 16.759424 8.337308 -0.83483094 -1.2313895 2.443366 6.5542054 -10.604813 7.090646 5.1953745 -4.591091 24.85059 -16.138138 -4.9294276 8.463389 16.481152 12.80371 14.782563 4.7881193 -20.010872 -7.122919 12.17596 -33.097305 24.056631 14.331364 -19.33541 10.614202 1.2597953 4.9677944 -18.901937 22.890429 34.271873 9.4627905 8.094868 -6.980281 20.724297 20.92375 -12.6961155 0.9508336 6.0576744 6.6179457 35.896164 -13.536696 -12.046949 23.437601 -20.499506 5.603525 18.42266 2.7556593 -15.691228 4.656616 -1.3908205 11.342671 28.56799 14.19939 28.293144 -10.14343 -28.470375 0.9695092 -12.501189 -1.4714605 9.213983 -4.573777 48.07648 11.6712055 -15.686724 -2.8154905 12.048694 14.585257 14.348612 -4.2763534 -2.8531747 -0.18465954 19.182009 15.950112 -8.519999 -1.8935701 -12.697219 3.0624926 -18.636826 -0.900376 4.246499 -4.615953 4.2798777 -12.548754 3.4418445 -2.3877914 12.911662 6.4560146 3.6884973 9.059571 -1.2318641 10.480337 4.289173 2.1365795 2.760827 2.3452184 1.0759444 -4.596226 8.999422 22.291636 8.85026 -0.9508206 -3.049253 0.5538906 1.7316068 14.239322 2.8061485 -1.5614263 -11.732654 -6.308595 -5.286091 12.595035 -4.1324077 0.85487115 6.508359 -11.528512 -2.3617756 -8.248075 -3.3100636 12.916329 -8.411223 -14.872777 -11.497083 3.957369 7.3525367 3.6540027 2.2666683 7.8236766 6.2779827 3.0457277 -4.809832 2.3128002 15.9884 -0.24662684 -19.297098 -8.731854 -6.3500805 -6.2697506 -3.535294 -0.9202994 12.548968 1.4702039 3.6678898 -10.577701 -5.6825533 -3.5418673 5.5379295 6.945003 -9.153675 7.5276966 9.0092125 13.996186 2.402169 -25.286228 -9.262919 4.0933633 -12.791737 -9.103688 1.6541718 0.03633161 -0.0017832592 -8.460276 9.351652 6.834961 13.372082 0.5758181 1.4813635 1.0980402 2.2174373 4.352269 27.619741 19.477322 -0.2790847 -8.429004 8.743609 9.248743 -0.633939 -9.583599 0.7678949 2.698391 15.154748 -14.31937 -7.482014 -7.8618693 19.117908 4.952671 6.4015565 -8.253291 28.260838 -2.28583 7.578481 -22.467833 -2.264143 -7.82726 12.025619 7.112765	Beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-OBn is a tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is a tetrasaccharide derivative, a carbohydrate acid derivative and a glycoside.
86289833	0.16082092 3.1692588 -0.34273323 -4.741043 -0.10813837 -4.8571315 -0.7042624 3.470608 -3.026436 1.6459792 1.8125527 -7.285938 -0.87724805 -1.0014412 -1.1212041 -1.8869104 -1.3208966 1.0794212 -6.9303083 1.5206361 -4.839882 -4.5093017 -0.50477684 -8.161557 -2.2441792 3.386756 1.3645482 5.6425395 -3.4984703 -4.041949 0.6502523 -3.0892406 -1.4340683 4.8197722 4.444879 4.934642 -3.075367 7.65865 -2.575059 4.9919243 -2.4735293 -3.483154 -0.97628593 -1.1793047 -6.85823 -0.01616539 -1.2503144 2.3125772 -0.23071465 5.848457 4.1103816 2.688201 3.0521052 3.1564488 2.846135 -3.0200253 2.4625394 0.56248254 0.71654123 -2.9761536 -0.63297915 -8.084413 3.3312733 7.8810053 1.8319558 0.4196058 1.8426772 -0.37403768 0.9099327 -0.49271676 0.8313284 1.5211343 -3.8469672 3.5138767 -2.2965345 -0.10367714 -1.3568041 3.7063842 1.4641929 2.6059945 -5.3328433 -1.6088812 0.28382313 4.1465626 2.336166 -3.3691037 2.4415839 2.5737534 8.097428 -2.293882 -0.042490155 2.2197013 2.0970092 -0.10249129 0.6137011 1.2959429 -0.52261543 -0.45750678 0.8750285 3.370959 3.6188323 1.806618 -4.1063933 -2.9614358 -3.3166075 1.9235656 -2.280735 2.9418998 0.5253419 4.8815618 -3.54189 0.7411577 -5.562802 -0.78046894 0.7853565 -1.6926423 -0.8300791 3.7256818 2.8981261 5.716774 5.060207 3.0894673 -4.9892306 -0.3507106 0.6296214 -6.3951445 5.016989 7.5794415 -2.3741755 1.7684911 7.3836203 -2.7235534 -3.753505 2.0973022 4.16097 -2.80695 0.6251845 2.0094357 10.160486 -1.3806287 -4.885694 -0.14586842 -0.7284429 4.2484126 7.094212 -9.751852 -2.5482965 5.178458 -4.218705 1.4202155 1.4735057 -1.383652 -6.2541757 3.0042794 -1.7680476 1.7794093 5.0117917 6.5391254 7.7783136 -0.47957778 -6.0883274 1.4367603 -2.286328 -5.132091 3.2157195 -0.52685297 5.9479265 4.1108637 -2.28723 3.5509188 0.92355096 6.0933957 0.44638398 0.24578631 -2.0791192 -0.60301864 8.712652 4.722962 -7.415442 -9.098048 1.3451586 -0.61776567 -4.6353307 1.3662127 4.8208804 3.257046 -2.6781127 1.1697073 4.3133707 6.1902604 3.18249 8.140587 -1.653139 -1.1064597 -0.33070198 1.287925 1.9791441 3.8605223 2.8126016 0.10788532 -3.972916 0.1686474 2.149287 3.133413 1.3673149 -4.513227 0.96889293 -0.3008811 1.8157028 1.3448417 0.21790166 -0.1042923 1.5219555 -4.2812347 0.12802213 -0.53962874 -4.72191 -0.9425417 5.3414288 -2.8057268 -2.137409 3.5996568 -2.1171622 3.857471 -11.269463 0.734975 -3.3267477 2.7567823 -4.3535256 5.052359 0.7402143 2.1019359 -3.4440174 -3.171315 2.3200555 -0.95151997 6.152912 0.3625983 -3.3595307 -0.82930607 -0.97049165 -0.65313846 1.8313859 -1.511002 4.5818896 1.0582407 -0.6562847 -1.7367543 -3.655026 2.504234 5.085739 0.58815056 -1.2303946 2.9872658 -0.6401888 -2.0194287 5.0608916 -3.8774006 -2.9971206 -0.5132717 1.2026476 -4.2356634 0.0920957 -1.9301478 2.6546142 1.6587751 2.2265332 -3.6905386 4.713115 -2.8234787 -1.7433895 -2.123371 -0.24463952 1.6938455 3.6307116 5.6635537 -2.2713685 -2.7066789 2.374144 -2.9232037 -4.6359663 0.20657437 -0.08227511 -0.302436 5.7780876 0.9185464 -0.37607256 0.45693225 4.2359786 1.7710612 5.210228 0.6830764 4.9636636 -3.0692885 -0.26217526 -7.6978717 1.9193628 -0.10760509 3.4049547 3.8467155	(3R,12R)-3,12-dihydroxytridecanoic acid is an (omega-1)-hydroxy fatty acid that is (12R)-12-hydroxytridecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (12R)-12-hydroxytridecanoic acid.
1678	1.054068 2.8820643 0.2753929 -1.692095 -0.37485462 -3.142383 -1.2669868 2.159665 -0.21135105 1.8113116 2.6341712 -2.5353549 0.05421579 -0.7277906 -0.11477656 -1.7155702 -0.31993654 -0.032714415 -2.4512851 1.4741936 -2.264757 -2.5233889 -1.2733806 -2.5207255 -1.7702315 0.3778568 0.1960244 1.2539221 -1.6935933 -2.4575653 -1.7817366 -1.7919867 0.65382946 2.0564923 0.74529845 2.358227 -0.82971704 3.5252957 0.5742107 2.8858058 -1.9441016 -1.2400404 -0.18271637 0.3673205 -2.0683699 1.7486533 1.2412561 -0.102881014 -2.2167265 0.5226461 2.6585143 -0.06474778 1.5078421 2.8744812 1.4404256 -0.7415327 0.85267425 -0.14709249 -1.2192944 -0.29950288 1.4305443 -1.6555314 0.7731755 0.64327025 -0.21043345 1.0150497 1.9730322 0.9067651 0.85271853 -0.070827484 1.2174265 -0.5067003 -0.66081315 0.7425552 -0.9698465 -2.5161834 -0.72033155 0.5658029 2.6069963 0.097984195 -1.1456096 -3.2667716 -1.5817816 1.2285306 1.1863322 -1.9580544 -1.021399 2.2481503 1.3155695 0.75251806 -0.18380004 1.4157954 0.28510964 1.086069 -1.1243007 0.56079674 1.8771002 -2.012727 -0.4853938 0.2545053 0.14762035 0.83565575 -1.5698589 -1.1029358 -2.560592 0.0077399686 -0.45205998 -1.152111 1.6560373 0.8802793 -2.7697742 0.109108135 -1.1087006 0.24808112 -0.2989992 0.06930254 -1.7417431 0.13067085 0.13009417 2.1192286 2.4833755 -0.075981066 -2.2546582 -2.7653337 1.3868234 -1.4797242 2.499569 2.474236 -0.5974854 0.5318988 0.33613837 -2.1118448 -1.4591084 1.2329259 0.27993417 0.5932539 1.4560518 -1.6722672 4.6365886 0.26069316 0.6093276 -0.069907136 -0.09418768 2.2409644 3.604665 -2.5728288 -1.0090394 4.019865 -0.72703576 0.42468953 0.78814495 -0.84306014 -1.9461715 -1.2983338 0.6068424 0.8144071 2.4629228 1.7466452 2.3488207 0.85372174 -3.7682548 0.74935037 -1.8703276 -0.64404255 0.9944356 -2.0142016 3.1815538 2.3643756 -3.1965528 -0.3221142 2.000742 1.70551 1.3181307 -1.1205161 1.1896143 0.03293298 5.3839364 2.5869749 -1.8454714 -1.2350401 0.9070231 -0.53141046 -2.7877147 0.07573157 0.958321 1.8507011 -2.4161608 1.1088065 0.85417664 1.225953 2.8195267 3.704164 -0.3652295 -0.87505245 -3.342154 0.30496007 1.7162368 1.0640026 0.31143594 -0.55842525 -3.8275044 -1.0136565 1.6121151 2.7935402 -0.5397053 -1.2781454 1.2329044 -0.0031525847 1.315312 2.2664201 -1.3188015 1.5010408 0.10868625 -0.32330137 1.8787081 -1.8397982 -1.7467935 -1.563748 1.1985104 -0.2196505 -0.25658715 1.3286911 -2.256756 1.1102469 -2.3732195 -0.77671057 2.26882 -0.2841466 -0.6822602 -0.7338977 -0.016413443 1.6337277 -0.7374634 -0.22062747 1.0489923 0.90871954 0.6999687 0.7645196 -0.4607695 0.19419493 1.2370312 -1.0663787 -1.3281001 0.49071494 1.1239374 -1.3723595 2.2235599 0.39548826 -2.3487785 1.2711 1.5755941 1.7182806 0.8950856 -0.5932813 -1.7201835 -1.6560309 2.8017132 -2.4765134 -0.24047779 -2.9205675 2.1034448 -2.1977634 0.63572913 0.037315346 -0.21132258 -0.33366105 0.72681296 0.07941005 2.3179874 -0.2521149 -0.1355393 1.1581402 3.4242976 2.9681413 2.9219227 0.6367798 0.9543153 -1.048697 0.13134158 -0.7363464 -2.4590273 -0.10301635 -0.3188809 -0.58410585 2.7313535 -0.7462184 0.2775475 -0.3991001 1.4957237 0.52222383 4.9027796 0.33191192 1.589184 -1.92026 2.041232 -1.3438734 0.13158225 -0.24183887 2.7020528 1.158537	3-nitropropanoic acid is a C-nitro compound that is propanoic acid in which one of the methyl hydrogens has been replaced by a nitro group. It has a role as a neurotoxin, an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an antimycobacterial drug and a mycotoxin. It derives from a propionic acid. It is a conjugate acid of a 3-nitropropanoate. It is a tautomer of a 3-aci-nitropropanoic acid.
91850841	-3.1146677 9.135743 5.3043413 0.048864663 1.4529793 -25.520638 2.7442958 -0.91031116 15.638688 5.003964 -1.2253897 -6.7189727 -11.191504 7.7950153 5.781285 -2.4335926 6.2991056 -10.587129 -30.132658 13.6656065 -6.7359543 -20.018457 -13.784859 -6.8285336 -11.971498 3.5593357 3.4341993 6.984436 2.3248913 -8.518954 2.306367 -1.6875769 4.714552 11.2925825 21.092031 1.1073952 -5.603161 12.362274 3.689162 0.5563054 -14.338655 5.2294884 -1.7909923 2.019183 -4.4459014 0.4269253 -0.4520141 7.6967883 -1.5013603 26.060146 9.116861 -3.3040347 12.081116 1.2050517 19.586187 0.63758934 -4.4665227 11.784419 -3.6782553 -2.3027701 6.0026093 -9.380908 1.6158597 6.734051 -7.8058996 0.18541023 5.3603477 5.1280384 -1.6367307 -10.184995 2.0107474 6.065062 -12.369507 5.791525 0.9503615 -7.179982 -20.428144 14.113029 -2.064208 2.7312722 -11.51485 -10.057997 -6.476679 3.4475083 6.177965 -2.6899168 11.844485 3.3252172 9.617272 -4.7412066 -1.8115059 -0.97490835 0.35328722 4.766775 -1.7293041 -5.256431 12.165842 3.6105592 -0.18271373 -4.6254063 11.336965 -0.56870854 -17.2896 -0.8494133 11.707889 4.8426266 -0.7478168 2.3144622 2.7762098 5.9149375 -9.153042 6.986553 4.7728696 -2.962279 18.089636 -11.863496 -5.2480254 6.417737 13.234818 9.401903 11.7441845 3.0952225 -14.662903 -5.2339683 7.2284355 -24.139622 19.62323 10.427164 -15.622943 11.032438 -0.16798276 6.1535435 -14.80266 18.983675 27.210781 5.338807 7.1116214 -3.6509163 19.489439 16.844427 -8.88366 0.4591955 4.6151333 5.061478 27.886003 -9.387511 -10.223023 19.898523 -15.557585 2.6369572 12.013369 4.455835 -12.509641 5.158467 -0.27490857 7.9024477 22.314816 11.863292 24.353308 -6.159752 -22.77968 1.7471582 -10.562551 -1.6396073 7.490819 -3.4750142 34.957375 9.742088 -12.417604 0.2623712 10.413941 13.820083 10.55646 -3.1426013 -3.2716417 1.7016085 16.93712 15.474016 -3.893369 -1.1785822 -12.994357 2.4218833 -13.173113 0.19743273 2.257513 -4.347626 4.201775 -10.6934805 2.9823284 -2.0262492 9.487815 6.672316 3.3791075 7.5040283 1.4632101 9.792825 2.0069282 2.0801585 2.6988566 2.1890492 -0.12988085 -2.252362 6.5921674 15.7337 6.1109457 -1.6432996 -2.8338642 0.11181283 -0.5626892 9.6080475 3.4558644 -2.8007247 -9.577869 -4.3684587 -6.5466013 11.012408 -3.4940596 0.46067327 6.8800597 -8.245539 -2.3859508 -1.2090793 -1.5067208 11.817701 -4.7668157 -11.985454 -12.3974495 2.9916322 5.7466426 4.8760905 0.71387124 2.5654368 3.2086537 2.3430226 -3.4249485 1.5839651 14.178306 -0.44055158 -16.509117 -7.900653 -4.741544 -2.988069 -1.9405127 -2.3013499 11.181845 2.7628038 1.6942153 -9.327546 -2.9323535 -2.5769093 4.1418476 4.7334175 -7.4792967 7.6377516 8.4688 11.744831 0.09191017 -18.433563 -8.885427 4.3208747 -8.9941225 -7.168173 2.9734964 -0.79703003 2.3934867 -5.042866 9.627184 5.8053846 11.213934 -2.0014503 0.5285087 1.7310604 1.7778852 0.97686505 18.44183 18.734833 -1.5245181 -8.499405 9.432154 8.231966 1.1006751 -4.088943 2.6045403 -0.40115958 12.0146055 -11.00921 -6.9819875 -5.6630425 14.621137 4.730985 5.919791 -7.9313383 22.48774 -1.6999586 5.623693 -18.213314 -2.940477 -4.633199 10.0967455 5.6487856	Beta-D-Galp-(1->6)-beta-D-Galp-(1->6)-D-GlcpNAc is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->6)-D-GlcNAcp and a beta-(1->6)-galactobiose.
35020806	4.5896597 7.8900437 2.38118 -4.1279335 -2.8261335 -7.1204715 -6.318755 0.6542006 -9.038905 8.648292 13.730804 -5.722243 4.090849 2.5457327 2.3622954 -4.8406987 5.9582434 5.306818 -12.795397 3.8640766 -0.91263115 -2.5414834 -1.959599 -8.351386 -6.1737366 5.9015107 2.3446367 12.080268 -3.4425862 -6.7530375 -0.42937604 -7.16683 -4.164956 4.7749624 15.963583 6.104354 0.28422284 9.682369 0.013268154 5.210409 1.0710665 -8.675615 -1.4535851 -0.8681758 -7.748501 3.2057457 -0.035128728 1.750725 -3.13073 5.4767056 9.653329 4.7649517 9.013031 6.878338 4.223185 -5.326518 -2.150233 0.7025302 -0.73523766 -3.7220469 1.5273414 -9.293899 -2.4445932 12.257709 2.0940614 0.3430387 3.3868515 0.3423943 5.4725194 -12.804925 4.66106 -2.2524195 -4.616877 0.533003 -0.5694722 3.3149602 -4.9582353 9.71408 3.5031743 2.4052148 -3.6003807 -0.021501869 2.7826068 11.009719 2.5141003 -0.8125688 -1.3584807 -0.2547052 8.845544 -9.212524 1.8429918 4.1185803 8.079632 -3.146607 -3.976768 -1.1802187 -0.22769696 1.5876566 1.5223912 1.8215845 4.2024527 -0.17119244 -6.867991 -0.8635912 -7.0608306 6.5095015 0.038704805 -0.43986884 4.8640747 7.138187 -4.8287945 1.2200503 -10.996948 -5.5702014 0.606807 2.046672 -8.328587 7.312167 8.316012 9.52123 15.721796 -0.07387017 3.8067946 0.67959404 11.174495 -21.627775 11.250378 13.73498 -6.495481 11.989615 10.006218 -7.846632 -5.823657 4.228862 10.689426 -3.2663307 5.3251357 -0.33863685 11.859316 6.6979346 -2.0809178 -0.6688451 3.8509436 5.5715456 10.378872 -13.899546 -3.4778686 11.587962 -8.246116 -1.3393173 -0.7039382 -1.4159445 -12.189848 0.90009505 -2.2586315 1.8686993 1.0262625 8.407108 15.27491 -4.3111186 -13.458512 6.2543344 -1.6992136 -5.3137474 10.087359 -0.09367927 4.24317 11.475326 -4.903946 5.4934287 0.07398124 7.048525 0.5249587 3.7991235 -0.11526275 2.882649 11.616814 3.861961 -4.4418535 -2.8716612 -0.3126817 4.406128 -5.1038504 -0.17295535 7.4081607 0.4043007 -3.8762176 -2.7217915 4.422684 6.523183 2.4874961 10.052876 0.74588937 -0.23794723 2.3234649 7.4088435 6.586779 3.7511206 5.84372 3.2938106 0.5135398 1.6755127 2.6308565 1.5587686 5.1105547 -5.0043354 0.7947215 -6.1579843 1.9338522 -2.2423396 -3.5641153 1.8481143 6.509492 -10.257755 4.128752 -3.346716 2.663333 -8.952168 4.730405 -4.9990883 -3.9967642 9.11918 -6.40594 4.3471627 -16.037771 3.8817134 -9.736081 -2.8865788 -4.3768954 4.962078 6.1403356 1.0038038 0.17807695 -5.0596914 3.4882236 0.5915592 12.420828 -3.8934016 -9.907637 -7.6123214 -2.1316915 -1.8241652 0.50719243 -2.5142782 0.23619351 4.574633 -2.035633 0.4521929 -4.654755 11.908174 10.66266 3.0455441 -2.2346537 2.1062279 5.9945927 -4.0031166 10.202972 -3.8850842 -10.73138 -6.69942 4.644601 -5.0553403 -3.6788282 -4.05789 1.3853663 1.7156672 7.859091 -3.6262176 10.142666 -2.12638 -5.7998223 -1.1769003 1.6212361 2.4903154 -0.5447526 13.8039665 1.1473926 1.6416578 7.637279 -4.9110446 -7.050024 6.953585 -3.7672286 2.3960867 7.644056 7.13093 0.39968312 -6.5380197 8.350037 7.477658 5.1767654 1.2726941 7.276789 -1.0212926 5.242104 -1.8032683 1.8542588 0.7029995 0.76809454 2.0627012	(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate.
7057976	1.1151445 3.1488347 -0.19161753 -1.0813035 -1.9045334 -6.051894 -1.3917665 0.88088363 3.3424704 2.8779237 -0.82175547 -1.299179 -2.3759646 3.453225 1.0636795 -0.22446325 2.285954 -1.842426 -5.891126 4.2748466 -3.3086057 -6.533755 -3.8161323 -2.5232878 -2.0699363 1.2136097 1.4434402 2.787133 0.35098413 -2.347554 -0.26642072 -2.2095773 1.322361 2.7848077 5.091274 0.8400474 -0.09646368 2.656654 -0.4432566 2.3037345 -4.5160146 1.7711786 2.5279875 0.6011137 0.11189839 0.2263736 1.0510179 -0.28261197 -2.4413643 4.4896913 4.6416483 -1.6906654 3.4129603 0.9732269 3.9321485 0.86393476 -0.910734 1.502213 -1.2524958 0.47561553 2.3739765 -2.5918736 -1.1773946 1.778346 -2.1081862 0.08646144 0.8281159 3.074284 -1.2971712 -2.278589 1.4660051 2.3068783 -3.1662755 -0.9926481 -0.28136343 -2.8684392 -4.21844 2.9627156 1.4837732 2.2055092 -2.3778105 -3.78112 -0.634082 1.1250395 1.5160332 -1.9165409 1.6086235 0.5495078 2.7462134 -1.0483578 -0.13038847 -0.124972925 -0.62120473 1.6161965 -1.1157746 -0.11032991 2.0699422 0.4883857 -2.4694934 -2.1389227 2.3150847 -2.0853264 -5.04991 -0.70789194 3.51967 -0.05036685 -1.1758358 -0.95335186 -0.61433583 0.4173284 -1.8708804 0.52999634 1.2399628 -0.038401157 5.048132 -3.2595901 0.92531526 1.1147761 3.8716059 2.4949954 3.403346 -1.4642475 -3.446147 -2.459099 2.1016495 -4.389241 4.890637 3.150082 -3.6410031 2.1006436 2.100112 2.914601 -5.06267 3.0038712 7.4558773 2.24429 2.2776666 -0.68348145 4.964207 4.8163667 -1.4108063 -0.41842195 -0.10543203 1.3686112 5.2455316 -2.2762096 -2.1110935 3.6603801 -2.4010482 1.3418024 2.5520477 0.13976994 -4.197471 0.034602717 0.94492435 0.71808934 6.4771256 1.3368139 3.4837136 -1.6704782 -6.065555 0.80361485 -2.2155418 -0.33753395 0.17074348 -3.3075154 7.152777 1.3634564 -4.539467 -0.46488163 1.6905794 2.3096619 3.1177888 0.5225249 0.32158345 0.4925406 2.3264797 4.4426513 0.5207251 0.91153926 0.42833447 0.63504416 -4.0438337 -0.34036744 0.48352334 -3.0351214 -1.2204511 -1.325805 0.32448778 1.1041819 3.5224009 2.4100933 0.9030113 1.2780168 -1.7259746 2.3454576 1.8235031 0.52650267 0.36381608 0.3858597 -0.36032072 -2.1911213 1.9822937 4.3764725 1.0901864 0.60108405 1.5619652 -0.72381324 2.1356184 3.6236033 0.9718051 0.80254775 -1.7719045 -0.23752603 -0.04584819 1.8167785 -2.4191716 -1.547999 1.2596605 -2.7622614 0.0999594 -1.001733 -1.638838 3.1192205 -2.0431566 -3.6744053 -1.8990557 0.6696743 -0.09058193 -1.007739 1.4634265 1.5266771 1.2747151 0.12782224 -0.35501337 0.3116627 3.210191 -0.5499244 -1.5480435 -2.0093212 -1.6044389 -1.9302438 -2.2594306 0.8606733 2.1431067 -0.7421061 0.6867332 1.0196837 -0.6887495 -2.3606312 2.2885404 1.991078 -2.154021 2.168198 1.8229139 2.1272864 2.140392 -4.3028736 -0.0033724606 0.74384207 -2.5958652 -1.1205039 -0.8789109 -0.47208485 -2.3504467 -1.1852797 1.6011738 0.57857895 2.352024 0.16374448 0.5117494 1.4408189 0.860546 3.0010285 3.273952 1.3148429 1.394521 -1.2033222 0.18100159 0.4853005 -1.3231162 -1.2601311 0.6107637 -0.35204202 2.583658 -4.342606 -1.7912736 -1.2594304 2.4052129 1.5409706 1.5209576 -2.0851767 5.907171 -0.36549497 -0.6311943 -5.7733593 1.0507699 -2.2664404 2.533525 2.7490435	Shikimate is a cyclohexenecarboxylate that is the conjugate base of shikimic acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a shikimic acid.
54678486	-2.3928273 5.1491685 -2.0259993 -3.684671 -0.6859521 -7.4422345 -6.594525 3.9454927 -4.847926 3.2145674 6.5969305 -6.5614214 -0.22810614 7.2087293 4.5580354 -3.228297 3.4756222 0.20162392 -10.603444 3.1809893 -4.9716816 -4.1036215 0.5121365 -5.5592175 1.2269932 -2.2514286 -0.7529291 8.378087 -1.8369823 -5.4791975 -2.4292336 -3.3102553 2.3184552 1.5466316 0.3834819 5.178333 2.0533915 2.9773793 0.12652563 1.3479826 -2.1969717 1.9899993 1.6231908 -5.249125 -2.558463 -1.6822618 7.508724 -2.779311 -0.0062569827 4.7464614 7.3756804 1.2443417 2.944965 3.3953967 -3.0055385 -0.7159517 -3.4895232 -5.7043962 -4.463995 -0.6253151 -1.5751556 -1.4375838 0.35674942 2.1293929 -2.3031583 3.6656797 0.40489483 0.98735553 -0.93002105 3.5875578 1.1396645 2.315072 -2.906954 1.5584135 -2.874797 -2.5697646 -4.6481223 8.428993 5.4144907 7.628518 -0.1302298 -4.069677 1.1778576 1.0343242 -1.1456596 -2.7930827 2.021148 -2.9405618 8.345324 -0.6560287 -0.737234 -6.9571643 -0.621899 1.7407796 0.20919353 2.1397824 -0.9459646 0.08232747 -6.739526 -0.89833665 -2.2070704 -4.7266583 -6.218563 -4.3276663 2.9737792 1.1369375 -0.37755406 -3.1867878 2.2340794 -1.17091 -3.6295946 -4.558604 -5.7898793 -1.1728742 6.101731 -4.142522 2.961582 1.2588918 1.1448965 7.24155 1.7537495 0.23856603 -5.374988 -2.4464717 7.381901 -7.0519114 4.5630813 6.73617 -1.1894597 0.6979145 6.708904 1.3003244 -8.598209 3.0627751 7.070954 2.9555783 -4.2029867 -6.1667204 2.2727797 5.283807 -3.6287665 -1.5468962 -1.5069121 6.8736753 11.994685 -6.909236 0.012113897 1.3329384 -6.5963607 -0.054368593 9.050431 -5.7957797 -14.785645 3.4857872 -1.7178133 -0.26188877 4.145685 0.5958491 1.0127763 -8.581524 -2.1875944 0.49243808 -2.4898157 -5.600599 5.8401775 -2.9573188 11.28898 5.0267887 -3.1779032 -3.714044 -0.9367911 1.2770047 6.5155697 -0.1847502 2.0132494 -2.9819608 6.4968534 0.17416489 -7.2054386 -1.757018 7.779806 -1.7853504 -7.577036 -1.2592502 3.3255074 1.2667657 -8.568518 4.6790614 -0.75438017 0.5442266 7.3595047 0.36688069 -0.22589087 -2.627962 -6.1592746 -2.4218943 5.3264494 0.44533688 -1.7983136 -0.691436 -0.4704356 -9.895307 1.9229001 4.6154447 0.97298723 -0.26724786 1.6633403 -2.7311308 6.8137007 2.720055 -1.2114213 6.6722217 1.0892704 1.0380311 4.081886 0.8607211 -2.754515 3.7098706 -0.892489 -3.430825 1.703431 -5.87745 -5.7055936 -3.0403028 -8.601158 1.4981058 7.191189 -1.4370347 0.45604783 -2.458233 4.23732 9.211888 2.2830184 -1.4868364 -2.4463441 -0.9928596 -2.5063994 0.21698806 -0.41015908 -2.9179072 0.50065297 -5.10896 -4.708054 -0.93694246 1.0978538 -2.2985797 2.6221275 0.13968086 -6.3104787 2.3761697 2.3780255 6.578429 4.183644 -1.0995524 -4.740447 -0.98137593 4.8334303 -4.0935783 1.0962182 -6.402605 -0.28807122 -4.968614 -4.267592 3.7191992 -5.491385 0.39639157 -2.4692845 1.3244112 1.9295241 4.571102 3.1376104 -3.311986 1.2087424 9.979507 10.89494 -2.5793307 3.178162 5.0724583 0.26354963 -2.103961 -10.418384 -6.218007 -5.385859 7.2543817 4.6657815 -2.6820056 4.676479 -0.41856924 6.5008287 0.3378646 3.2415366 2.2827065 6.548341 -3.7789629 2.1930873 -5.585591 1.954137 0.54450125 1.6070658 4.0876293	4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one is a member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is a methyl ketone and a hydroxycoumarin.
129626775	7.684234 13.795666 5.769103 -18.350163 7.7188554 -13.45691 -6.3270326 17.262573 -12.076149 8.948537 15.450075 -20.33096 4.2085013 -10.510149 -4.879513 -11.844377 -2.769151 15.037308 -24.638554 -0.44078693 -15.731558 -10.379858 -0.1709809 -34.08885 -7.5348353 19.780857 1.6911657 21.488796 -16.926521 -15.3239565 2.0756679 -12.784503 -2.900335 15.9988575 17.550058 14.549063 -12.429247 38.457596 -5.4237413 18.529299 -8.842472 -21.442364 -2.7253237 -8.970898 -28.032774 -1.4841003 -5.823458 8.65568 -2.1468148 16.759748 20.767294 9.438948 14.813266 15.029497 14.664173 -20.025454 5.072548 -4.911299 -0.44685394 -8.978738 -5.1722717 -27.432497 5.170017 32.878746 15.182891 1.6758076 -1.1213673 -4.8762484 11.494135 -2.4885557 -1.5480536 -3.26796 -14.728685 17.580957 -5.6151457 1.3050483 -5.10941 15.260653 3.138375 4.7922 -18.348745 -6.6957345 -0.45399505 16.749855 5.5408297 -0.471834 10.712129 10.40081 32.313972 -16.582733 6.3884606 17.67237 15.257417 -1.4061118 0.7816218 -3.2801468 8.805613 -3.651065 16.619598 19.701712 15.78013 14.383896 -13.237118 -1.5433478 -24.60687 12.176568 6.4524937 1.0165899 8.7553215 27.401682 -13.3751335 13.616974 -21.538141 -2.5911362 5.384772 -0.6809022 -4.507998 8.681463 15.036915 23.241789 30.391977 9.060986 -21.882036 -2.4752429 10.880575 -38.747902 21.551598 27.846796 5.851483 19.65635 30.91572 -17.611895 -11.8771715 14.673356 20.526114 -6.009954 12.879103 9.147337 36.47222 0.9175066 -16.92651 2.3161378 -0.8278754 13.394586 30.569412 -40.11149 -12.425291 31.508245 -22.949207 5.4732027 11.450817 1.2573241 -17.31607 7.022844 -15.887907 10.966204 19.031115 30.08389 40.187714 -3.8728766 -28.162798 4.127699 -19.241766 -19.36692 21.134964 0.70165366 18.818285 24.900589 -16.06478 18.925735 13.171903 23.723978 -3.2738192 2.2196121 -7.254505 -3.9555464 38.08394 14.397214 -31.779793 -34.38456 4.2280827 3.3203907 -12.626559 4.6499243 19.8685 13.116831 -4.059772 2.2502563 13.271667 22.353765 6.9540033 34.947063 -6.552206 -1.6285549 -3.1846063 2.6134477 3.6507769 18.42014 11.187495 3.846225 -22.181425 -4.732592 10.851179 12.745306 4.534248 -18.945879 2.7148592 2.513516 0.08409876 5.916363 -11.87513 -3.7489042 13.711646 -23.717558 0.16638875 -0.31605443 -20.160156 -3.2931705 25.66837 -7.517948 -9.698002 15.450995 -15.589991 13.291068 -47.415825 4.880395 -13.381074 2.4631007 -16.936789 17.808472 0.48620686 7.1495447 -17.417892 -14.636208 2.0181596 3.3269668 32.368816 0.8771757 -11.347189 3.7064617 -0.015282512 -6.5031576 9.671537 -7.8831744 10.139145 6.7845798 7.8309 -7.9307137 -9.158779 19.129751 16.502361 -3.0790467 -2.408994 2.564067 2.6792738 -6.271468 15.24235 -22.162487 -17.191744 -11.612679 4.868495 -16.208841 -1.1200465 -12.720519 18.183071 -2.362296 0.9628529 -16.237703 19.990425 -10.213665 -13.999871 -8.630468 7.7683706 4.5160336 5.3208165 29.442013 -12.860758 -16.397179 18.636406 -9.553434 -11.394337 -4.978571 -9.971334 -7.095521 23.323399 9.184765 6.192963 -4.3670564 16.570726 11.446261 24.09159 4.955132 16.31134 -0.55078214 11.327377 -20.48097 13.3822365 -0.39201164 12.229103 15.691983	N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine is an N-hexadecanoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
89853	-1.5470123 2.8708253 -1.9673051 -2.008851 0.74218535 -5.4731193 -2.4307573 1.702564 -3.4740202 1.0410367 3.0763724 -4.7175317 1.0649577 2.0871818 1.1567059 -0.5588945 -0.085790336 0.16378614 -5.659041 3.0569742 -2.9273696 -3.2515879 0.009277539 -4.152924 0.6919437 0.059037 -0.24303724 2.3169882 -1.7036805 -2.826933 -0.6365057 -1.5396724 2.0419998 2.3351655 0.10797292 2.4722362 0.1080123 1.24038 -0.24138086 1.9953666 -2.526344 1.7496419 1.2459372 -1.5211695 -2.3338475 -0.76231325 2.9979506 -0.59257287 -1.4960306 2.7127116 3.3977933 1.7365746 -0.02061209 0.79698294 -0.9381703 0.5073211 -1.6149923 -1.6244535 -1.1216075 -0.8043215 -1.9978257 -1.1384662 1.1985123 1.7384744 -1.9908487 1.7639173 0.86449754 0.6336868 -1.6838048 1.9831178 1.3120534 2.8533266 -1.1622885 0.36606658 -1.7699267 -1.6607246 -2.5439053 2.8467424 2.1791034 4.0065985 -0.27076697 -2.6580517 0.02111514 0.6248623 0.23569281 -2.2101073 0.2875835 0.08772758 4.0076 -0.21010163 -0.7490239 -3.9493704 -1.2379217 2.3449497 -0.014176056 1.4192963 0.14987819 -0.48967493 -4.9991913 -0.1573811 0.64183754 -1.5648376 -3.2074616 -2.3470953 2.5773244 -0.255471 -1.352078 -1.2387509 -0.14807776 -0.20879887 -1.6217724 -3.3689888 -2.5756412 -0.6802654 3.225516 -2.3298075 3.24981 0.6246152 0.38575965 2.9801037 -0.4347542 -0.3726691 -3.8423448 -1.2697852 3.0744092 -2.2334647 2.4761775 4.6789274 -0.5400578 -0.553175 3.0162284 1.5201532 -3.7172093 0.7230116 3.5949397 1.1727777 -2.1486373 -1.8740224 3.2320895 0.48851314 -0.8990619 -0.13949877 0.5290947 2.4210503 7.186163 -4.225013 -1.2047981 1.6135162 -3.1973553 1.2111745 4.340443 -2.8493984 -5.6445017 1.3665235 -0.62971705 1.3224818 3.5208514 0.7713395 0.09642871 -3.6735263 -0.8579685 -0.69536436 -1.1638105 -1.9601827 1.9529754 -2.4975963 7.2518616 2.133902 -1.2420739 -2.7415526 -1.1506616 0.41636163 3.5812266 0.0868999 1.1426965 -1.8430973 4.6970706 0.5970399 -4.1071663 -1.3661942 4.163305 -1.7258706 -4.7571306 -0.76518375 3.1445265 1.3050323 -3.257072 0.0061219335 0.41343576 0.9154925 4.84323 0.12268919 0.99744546 -2.1407766 -3.570488 -0.028881997 2.888216 0.66671216 -0.34995008 -1.6839321 -1.3119093 -4.5219555 1.4209082 1.5436789 0.7944038 -0.5497426 0.98092896 -0.8115513 3.8386276 1.8047916 0.841197 2.5821342 0.079536766 0.9909165 2.6770225 1.2700465 -2.9092977 1.4888626 1.1322516 -1.9189926 0.7094159 -2.982993 -3.763184 -0.4980357 -5.755934 0.41237456 1.0360205 0.10759701 -1.8650011 0.16072263 1.5099288 5.6153445 -0.74861383 -1.2982435 -1.2834966 0.5636333 -0.7776995 0.46789235 0.12220074 -1.4818647 0.28407857 -1.4067458 -1.1164168 0.45262706 0.14471817 -2.6169288 0.16600794 -0.6364442 -2.5517857 1.2996172 2.0844707 3.9195893 -0.289604 0.9582219 -2.6929817 0.5538604 2.202976 -2.7756248 0.47557294 -1.5833888 -1.137085 -2.4963639 -2.1195912 1.1560423 -2.3091116 -0.89491177 1.0300443 1.1009321 1.5744119 0.86348265 0.14142892 -0.4548273 -0.17374334 4.1475167 5.1805706 -1.9195178 1.0946668 1.5673908 -0.35714346 -0.52361643 -4.0574102 -4.283593 -1.4522272 3.2094357 3.0846722 -2.3430061 2.2180269 0.53848344 2.9726856 -0.22779286 3.0052526 -1.2501814 3.4353728 -1.9015094 -0.64416736 -3.6617014 1.0105443 -0.42218643 1.7634959 1.9127424	D-4-hydroxyphenylglycine is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is an enantiomer of a L-4-hydroxyphenylglycine. It is a tautomer of a D-4-hydroxyphenylglycine zwitterion.
11449993	0.81567097 4.1760917 -0.12766677 -2.3514726 0.2748864 -5.451413 -6.8616676 0.9373133 -3.9156075 5.228493 10.654011 -7.682321 4.032158 3.8830962 3.1418502 -3.4235184 3.0783632 0.22633365 -11.292977 5.555271 -2.2169452 -4.3352737 -0.0024175644 -7.0281596 -3.5347085 0.6615965 -0.23533991 7.469294 -2.4713387 -7.095641 0.21953735 -2.6564796 -0.23624395 6.156947 4.2529697 3.6336904 -0.7393972 7.368289 3.7580273 0.5512915 -1.6349733 -1.2298506 -3.3149412 -5.2364154 0.62174976 -0.36924744 5.345763 -4.948324 -1.33354 2.0659382 8.928025 -1.5122586 3.0406106 6.491287 0.5204542 -0.37254947 -0.57526076 -2.3353899 -3.7862744 -2.1859694 -1.8417957 -2.8947046 -0.2411626 5.577978 1.2205548 2.1045268 3.3817983 -0.4188487 0.30087605 3.414707 2.2649975 -2.3831112 -4.2033625 1.9889711 -5.6629105 -2.743842 -4.260045 4.5408573 9.486203 4.790821 -0.7101617 -4.092412 -3.078744 4.7130804 1.9763329 -3.4895496 -1.3137785 -0.23013787 8.068786 0.8853373 -1.4170235 -1.3325841 -0.50243187 1.3095168 0.29806083 1.606008 4.6658206 -2.7594469 -0.06802498 1.9812565 2.330014 -3.0057435 -3.8328106 -1.0435084 -3.8436654 2.706141 2.258679 -4.9295607 1.5513042 3.3864188 -5.850294 -0.5603536 -5.989713 -2.4219744 2.75579 -0.2552951 -2.196998 3.8805382 1.0044966 5.7928185 7.103384 -3.207821 -1.7329805 -4.424028 7.5852423 -7.6853952 8.429735 4.947679 -1.8544493 4.5476165 3.3451614 -5.064498 -9.029703 4.993913 5.580474 3.8852372 0.57869065 -5.3134885 7.037214 4.4310923 -2.15623 0.22530279 -0.9841174 1.785157 7.4496098 -7.824193 -2.605699 4.9068637 -4.3195186 1.178236 2.817242 -3.0681973 -8.310065 1.788945 0.3445382 1.1894804 3.7358599 1.884037 2.376463 -2.2727551 -6.068149 0.8294851 -3.5579176 -0.42234394 7.256837 -3.4667664 8.651094 8.778129 -5.5862446 -3.3083005 2.1369812 4.7601476 5.882156 -2.1433835 3.6064308 -2.607656 9.957851 3.7348676 -7.560045 -1.2424972 3.071872 0.59841436 -5.852973 -2.932599 2.9155588 -0.26825058 -8.374264 4.7844815 0.27171382 1.0384306 4.930991 2.738261 -0.74412775 -0.5108794 -4.155947 -1.0770147 3.9594178 -1.0066851 2.1017852 0.104367524 0.0011345968 -4.790044 2.947354 2.8050458 -0.8388474 -3.0332334 0.83501375 -0.43269968 3.2528477 3.8381276 -4.7992473 7.317566 3.8395963 -0.35327995 6.0002794 -0.070488416 -2.3692653 3.1039183 1.5981202 -0.7910628 1.9452019 -2.4542937 -5.713336 -0.31964332 -5.788359 1.132951 7.1976833 -3.7596579 1.6936384 -3.1980662 2.571163 9.179443 -1.0391675 -2.5524077 0.38860244 3.513338 -3.8235548 -0.1806624 -0.015019457 -0.6981827 3.0182061 -2.8349898 -0.32336622 -0.009781316 -0.38188145 -1.634193 5.070235 -0.2364204 -5.3897586 4.1192484 0.45729318 4.6442404 7.8394933 0.0072883368 -4.0752397 -3.0282812 3.941471 -5.6379786 1.9723262 -6.739903 1.4889557 -4.4668956 -3.8106549 -1.0309312 -1.903791 1.0446275 2.4952624 2.5819793 4.4349933 2.888644 2.3393474 -2.8939307 5.6026897 9.8962345 9.290281 -4.011634 3.5757847 5.754834 4.073776 -1.969605 -9.718239 -4.30124 -7.3778343 3.9827652 6.245501 -0.32059875 4.955369 -2.497385 2.166595 1.2948408 5.977493 3.901096 5.4643636 -3.3503864 4.938936 -5.300671 0.85565305 2.2066774 4.7188363 4.3905325	3-O-methylentacapone is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. It is an aromatic ether, a monocarboxylic acid amide, a nitrile and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.
21581040	5.143002 8.14723 -2.0040536 -6.082644 -5.235156 -10.832297 -9.155574 3.5704188 3.4486616 9.097524 9.108854 -3.4346812 -2.0221405 6.567565 5.49551 -3.3403552 14.455734 -1.1181141 -16.095734 4.946572 -2.632908 -15.143284 -8.220651 -1.4964104 -7.578572 -2.286982 0.40153608 16.39165 -1.4143295 -11.192743 1.5044326 -0.8826909 -1.8529378 6.8799944 11.106677 0.51498 1.846492 9.212688 -2.3682308 -2.0429406 -4.9272346 9.907113 10.888768 -8.814294 -0.83527917 -9.225104 2.9937413 -1.776562 -1.7844191 9.698041 11.615768 -5.46465 9.823658 1.0433605 6.0870934 5.3631744 -7.889765 0.41343287 -5.659801 1.8900832 8.640799 -7.273593 -2.5763507 13.766184 -5.9175935 1.3291699 6.9381456 1.64927 6.5314116 -0.73309135 -7.425561 3.34929 -9.257616 3.929541 0.64720124 -2.7298543 -12.378634 12.743974 4.7263 10.670057 -4.490237 -3.5051754 1.3788528 7.024979 -0.5593252 -6.797737 3.6306522 -4.4246035 14.791002 -4.175126 0.23399356 -3.8136752 -2.157409 4.2053046 -2.188596 2.7986133 4.110058 3.26826 -4.0830474 -6.994461 -1.6429257 -12.277808 -9.768525 -3.4309342 8.875435 5.9070625 -3.6073322 -17.5716 -1.5454854 6.537344 -6.853258 1.4461432 -1.2662737 -2.5115323 13.321364 -7.253547 1.6520307 1.8270715 5.3346663 10.679449 3.125321 -0.38979638 -2.236253 -2.7074318 11.015122 -17.111734 14.057455 5.387175 -1.8501074 10.999596 4.5123534 3.60965 -11.414246 11.27626 13.008844 5.274736 0.51206446 -1.7292964 8.256269 13.8388 -3.947611 -2.2758512 -3.1293414 2.4720995 9.219185 -11.702187 -4.7848144 7.5757546 -11.812505 -1.6911345 2.56339 -0.7508184 -11.72538 2.7918682 5.3420334 -1.4109321 7.1840167 5.3678174 10.882626 -10.036956 -9.972586 1.5360501 -3.2647247 -5.9275365 -4.8423147 -0.60879815 18.935776 9.080301 -16.76007 -3.998943 4.600055 8.172018 3.2601092 4.4060717 -4.238534 -5.774563 2.7533102 11.2185135 -4.460847 -0.11352913 0.9821756 1.6457366 -13.955873 -1.2524693 1.2291509 0.076853454 -9.767924 3.5519402 1.2396398 2.0860534 9.635994 0.91739583 1.7983692 -1.2816913 3.869461 -4.4117594 13.068859 0.8873831 -0.030543685 4.504567 -3.0085552 -5.0480347 3.3461282 13.53282 2.5803792 4.690576 7.4202695 2.9028125 6.7232513 9.287861 -0.6348188 -0.5265846 -3.5191503 -10.904036 2.5660396 4.07773 -1.0945737 -0.9162529 1.9537779 1.2298588 5.0117097 -7.2432914 -8.201033 0.10919295 -3.1251903 -3.86524 0.82898146 2.861975 5.042118 4.8067646 4.576347 6.651126 3.636185 -2.3450425 -2.588834 3.782776 1.9180669 1.7785659 -5.110821 -8.865032 -2.0318148 1.5457264 -8.236973 3.5559442 -4.475584 -5.5389233 0.85805094 3.5849712 -7.271026 -4.923299 4.1697187 3.6499317 -2.635335 -2.5480406 -2.2942305 7.7900724 1.5195975 -5.7305 1.7544509 -1.3537393 -6.602676 0.079385296 -2.3782537 0.7560874 -7.3476033 -4.371239 -6.046683 0.96519053 3.7033541 0.6846245 0.31904393 -5.9090996 0.30942369 9.967844 12.147967 -4.286929 -2.3895156 1.3930246 -1.9553459 -0.04998693 -14.309518 -6.0324945 -1.9365633 8.087392 0.8979304 -8.46639 -4.3398857 -4.6398544 11.323435 2.8261216 5.539978 -0.31386322 17.356596 2.0553398 -2.2736256 -15.86092 3.2024567 -3.8751044 1.2067271 11.332533	Orbiculin D is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite and a NF-kappaB inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound. It derives from a 3-furoic acid.
131708331	-10.935332 17.547886 -1.1283523 3.0016775 3.2325435 -71.32085 4.082149 5.772731 31.91169 14.451972 9.85661 -18.951696 -27.456324 19.279581 26.662868 -18.239965 6.5067377 -22.196388 -69.69547 39.27358 -32.82096 -41.26091 -24.97325 -18.767756 -20.599028 0.47820187 4.823208 21.111774 -12.687499 -12.258778 -3.801428 -2.3801148 5.728552 36.755497 37.396526 11.769161 -15.608359 34.221554 1.9502037 -3.7061427 -26.260992 15.999778 3.4862175 10.578201 -16.123232 -3.523701 8.500515 4.609418 -11.832331 60.705795 20.58173 3.7960143 36.22154 17.284967 33.27028 14.372789 -24.838543 27.901188 -14.607544 -11.608373 21.604973 -20.213305 -1.3309622 14.759991 -32.741085 4.6054053 16.544626 14.307029 7.417936 -12.424659 11.060049 2.305205 -22.807844 8.367263 -5.515846 -28.084696 -55.64893 41.239674 14.642758 26.258081 -16.233582 -25.650705 -13.022984 16.066446 13.592471 -13.543514 1.0406399 14.179473 27.329086 -6.523614 -2.3605623 -4.0594487 -13.672576 17.81925 -5.6100116 -11.342508 39.270187 -7.798588 -3.401713 -2.8736954 6.3592844 -0.8523363 -45.287178 5.3603683 24.875841 8.669544 -13.966882 -10.351849 6.331488 11.67832 -42.601124 16.52272 12.094539 -8.836244 34.15683 -18.284344 -4.9175344 21.005526 21.315006 38.83592 33.52755 8.47993 -35.156357 -30.24138 30.081858 -47.11387 55.57166 14.137223 -31.366854 23.663895 6.822837 5.117009 -28.082024 49.474083 52.719814 10.130343 25.730743 -16.14936 38.900814 37.54565 -26.778193 -5.621348 6.149699 7.079288 70.1253 -20.274998 -26.884415 44.303658 -25.33624 0.61322224 30.621521 -4.8836718 -6.5715623 -2.452346 1.7960835 19.19143 50.28029 16.451036 48.581295 -7.226794 -46.476868 2.2156415 -31.791458 12.571847 14.51857 -12.901012 74.68461 17.427105 -41.321926 -9.83006 33.236755 30.591415 29.024704 -3.3906438 -9.505253 7.6654854 46.087093 44.10011 -9.328706 -7.1013103 -24.551336 24.14228 -32.44854 2.3276403 8.923139 4.250262 4.3614297 -16.347054 16.120153 0.12111761 25.014614 21.856844 20.726313 25.951109 0.9185413 4.371886 21.731829 4.032408 0.6852771 0.7791718 -12.00675 -24.576347 28.357891 46.01123 16.4982 8.327607 -2.89566 5.483211 4.876305 32.734993 -5.9507437 -7.12494 -22.366611 -7.7422004 -1.3061445 21.44597 -5.2836947 -12.152445 3.6805692 -18.367908 -18.028542 -3.889379 -17.91502 27.30249 -9.975873 -35.438545 -23.39478 22.93188 15.804972 17.956707 1.4605201 25.821785 7.4886084 7.1040883 -4.8182473 5.1432347 34.31754 -0.9091881 -47.198418 -19.683695 -7.5875144 -7.4830437 -5.2682753 -0.41006038 10.931766 3.8074157 21.266476 -27.552427 -15.200043 -12.547145 8.151236 16.104462 -11.316866 16.152082 1.6332941 19.23117 5.067457 -41.841118 -10.809495 9.549958 -12.834399 -18.538511 12.799228 -0.07835145 0.18142116 -23.840973 16.084297 19.913149 20.918484 4.437881 4.6326375 -4.3876705 3.5739083 20.642897 48.646755 27.305977 -3.7967267 -21.443146 27.91308 8.287472 -12.237307 -9.831957 5.451924 16.733034 42.671196 -36.12428 -1.7927637 -10.978085 43.001915 11.733931 31.859087 -31.926405 52.988365 -9.728968 4.395495 -40.617302 -10.286635 -14.980884 34.801174 13.301094	HP_dp06_0002 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
736	-1.8358285 3.133338 0.41260087 0.17034547 -0.9458964 -6.883493 0.25601333 0.1315501 4.5547547 1.8476616 -0.4934843 -2.886843 -2.957088 3.8263998 1.0510576 -0.56958944 2.8322618 -2.2105691 -9.375098 3.7187731 -1.8499477 -6.0431333 -3.4608784 -1.7719362 -3.3319116 0.865178 1.2248547 3.079684 0.65649027 -2.0755773 1.2437606 -1.6231325 2.1385126 3.672303 6.148109 0.81984794 -1.4668089 2.442894 0.27730796 0.31026468 -4.1414533 1.450437 -0.1327841 -0.032032132 -1.2631323 -0.79553074 0.57656646 2.331111 -0.32209915 7.2444305 2.9523256 -0.697665 3.971288 0.4518625 4.0560894 0.3586009 -2.025833 2.4280984 -0.78430307 -0.6656407 1.4979423 -2.7558632 -0.20590821 1.8237673 -2.083527 -0.21420155 2.3617454 3.3160536 -0.4847561 -2.7726636 0.0062690377 1.4878988 -2.5920143 1.1918826 0.9698386 -2.6516712 -4.892147 5.4491243 0.09477989 0.97725993 -1.555245 -2.9288127 -0.60459805 0.6126605 1.3954473 -0.8110987 3.6838775 0.15014325 3.7491636 -2.0766416 0.090274245 -0.5024118 -0.29121694 0.8117263 -0.75268066 -1.1078722 3.2530475 2.483307 -0.52626204 -1.7225547 2.6217327 -0.81326574 -5.7719283 -0.1803276 3.9036636 1.2474767 0.02983535 1.5775114 0.64933497 0.8344676 -3.0211225 1.4010087 1.5531224 -1.8950655 5.7445846 -3.5876539 -1.4564608 1.1687878 3.6860628 3.4186978 3.5126073 0.20804454 -5.3299475 -2.1003807 2.107765 -6.196907 5.7666445 3.0078259 -4.3293815 3.546833 0.78248775 2.2326736 -4.0845966 4.3143406 8.723671 2.0850763 3.1089344 -0.7946148 5.3810344 5.3639483 -2.4572165 0.2919029 1.0173309 1.7444856 7.857637 -2.2708707 -3.1746914 5.2267184 -4.8706136 0.17800754 4.3168073 0.49815634 -5.9673586 1.8486797 -0.12260489 1.1710546 7.7085304 2.4067059 5.898291 -2.4523015 -5.8717895 0.88224113 -3.027253 -0.8822771 2.0277216 -1.0312229 10.827744 2.7176154 -4.102759 -1.5373346 2.239823 4.212012 4.0691895 -1.1498722 -1.5781182 -0.30879432 3.7842703 4.297592 -0.3490452 1.2383107 -3.6476214 0.07954371 -4.424556 -0.33989385 0.21801683 -1.9760003 2.1495702 -2.1360495 1.5366914 -0.8628104 2.085716 2.0622842 1.0836244 2.525529 -0.27034736 3.1153555 1.3774049 0.27341288 0.41942805 1.087848 -0.063243024 -1.6514542 1.7813225 5.2228165 1.3490499 0.3988404 -0.7508526 -0.7301408 0.98729414 2.846052 1.7923117 -0.052915514 -1.6352956 -1.879253 -1.8998406 2.666964 -1.0236493 0.53111744 1.731151 -2.779303 -0.49745607 -2.5553086 -1.1747379 3.8576763 -1.2161729 -3.9976017 -2.7901695 0.5345427 1.3276722 0.010695107 1.1153257 0.78998566 2.0010319 1.6032456 -1.7532686 -0.57576185 3.6193442 -0.038291585 -3.687741 -2.0832624 -2.718358 -2.6531343 -2.3392518 -0.09350604 3.4837213 0.62849605 0.15098289 -1.5238446 -1.3916183 -1.5657752 2.7202559 2.0652046 -2.8287008 2.8643272 2.063625 2.8227508 1.0989473 -5.17259 -2.5904431 1.2925541 -2.9741514 -2.6044316 0.43645102 0.23265494 -0.6647646 -1.2639908 2.999318 0.96474886 2.7506437 0.40803084 1.0795244 -0.2628196 -0.105526194 0.94923156 5.363539 5.111707 0.274841 -1.4960926 2.2805982 2.0002089 -1.9139516 -1.3247619 0.19339345 1.2721709 4.2083483 -3.7187412 -2.966463 -1.3968793 5.129455 2.0700374 0.6271887 -2.741695 7.076832 -0.3498059 1.0393031 -6.1400476 0.9946625 -2.1739717 2.3338547 2.5210197	Aldono-1,5-lactone is an aldonolactone obtained by formal oxidation of the anomeric position of any aldopyranose. It is an aldonolactone and a delta-lactone.
70698328	-14.236816 36.756607 17.673603 -8.460371 -5.5283055 -92.64483 9.551487 -1.6927259 50.39982 21.324749 4.802146 -22.860678 -40.681423 21.506596 20.381256 -9.465212 25.945782 -39.245586 -108.166695 55.04112 -28.768436 -77.89761 -54.89582 -26.554161 -37.56424 12.16409 19.347006 33.050816 5.7610593 -33.803734 14.041222 -17.977837 10.20154 44.366585 74.58469 6.657702 -24.777523 50.751774 7.6424704 2.9024854 -50.416462 25.149097 -1.5829742 1.9345505 -18.155602 -0.7215117 -5.0281324 35.62994 -13.697356 94.836334 39.93376 -13.699223 46.77935 14.810832 67.99572 3.7787611 -12.557995 53.596085 -16.915928 -13.2920885 27.48178 -36.83808 10.039234 35.602062 -33.326973 -0.83523524 29.830196 16.270634 -0.42382166 -31.738237 3.9796267 22.631504 -55.89329 16.516977 -1.8128515 -27.072275 -78.03265 50.41524 1.3434439 15.786827 -50.43262 -37.151917 -24.73539 17.151089 30.914652 -18.998976 40.19995 15.6079445 44.191338 -11.552966 -5.27483 -1.7385834 -1.5468446 23.805729 -10.521623 -10.016788 41.532635 9.439085 -6.9043326 -18.969742 48.861855 -5.993644 -66.38502 -9.793527 38.63342 13.732963 -14.957027 7.0737467 6.0077224 31.331224 -35.21327 22.543146 10.135512 -7.215305 69.86524 -43.859688 -21.833025 29.300293 48.695786 38.587345 37.58438 17.856335 -53.71519 -17.556698 37.5783 -86.77127 75.45273 46.474243 -55.309692 39.858017 1.7018356 27.475874 -69.801445 79.31688 100.766556 14.375422 17.96265 -14.561697 86.45199 62.57924 -35.83947 -4.3148355 13.656386 26.598583 101.878685 -49.53925 -34.753036 77.79114 -54.228832 8.135621 30.955723 23.826782 -51.47927 20.928436 8.587988 25.034622 87.723 51.436707 93.29377 -21.948795 -87.962456 -1.4781634 -45.23622 -4.2626805 23.927887 -14.921517 128.2013 35.147522 -56.980885 2.913899 35.669304 51.504356 43.162624 -12.298435 -18.113022 2.560303 76.07518 70.19135 -19.673008 -14.339679 -46.341946 5.746549 -50.0648 9.861441 9.066237 -10.14959 8.279885 -31.220407 21.894575 -0.8428422 36.767952 27.724575 16.131586 24.547752 7.2743196 34.71682 17.868706 7.310722 13.421196 9.440117 -0.39332286 -3.6859334 27.00446 62.44903 26.00027 -6.286073 -2.7217507 -0.9860673 0.16132149 35.904263 15.893989 -12.673507 -32.69296 -15.176436 -17.256668 39.904537 -16.146187 -4.038157 28.26955 -22.37978 -6.537328 3.9033484 -9.642141 49.04482 -30.020967 -39.915333 -44.46278 24.814999 12.085101 31.194056 1.0617111 14.057392 7.5085397 1.9112079 -3.1719983 4.2652 45.856064 -1.5026233 -69.44899 -36.237602 -8.123751 -1.7367545 -2.0826142 -14.506415 40.35616 5.6052694 3.8951442 -30.852694 -17.303394 -6.7135987 23.09762 16.932016 -27.001928 28.660309 24.82297 34.41723 4.85996 -64.33612 -26.539574 16.534359 -29.770206 -33.692333 11.361595 -6.677597 10.111635 -18.190935 33.356586 27.425568 51.7494 -18.239153 7.3279586 5.284183 2.2186122 7.501489 72.02913 64.968124 -12.415345 -31.829046 31.471193 30.360525 -2.8801658 -6.1505785 13.712198 4.418122 47.67475 -41.455227 -28.195124 -12.618096 56.557014 12.344838 34.04591 -37.49588 87.04434 -13.816365 16.032534 -79.52367 -15.924551 -18.69981 43.017906 23.540218	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked respectively in (2->3), (1->4), (1->2) and (2->6), (1->4), (1->2) sequences. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
23615417	1.0263743 1.046954 2.0861742 -3.2587817 -3.7883847 -5.737342 -1.0087552 0.638152 -1.2111387 2.4253528 4.0429115 -1.9676889 1.6319276 -1.4555073 -0.8584256 -2.7330325 1.8627862 -0.95848 -3.4519734 2.5177858 -2.1668477 -3.865678 -1.4475148 -5.5622435 -2.4299417 0.31849122 2.6975064 5.4041023 -1.5368441 -3.9671743 -2.7725928 -3.6889858 0.52125937 3.5279436 2.8546364 2.2723808 -0.78417397 4.4393463 2.0965238 5.313595 -1.701578 0.43144292 0.2848424 -0.86965966 -1.5098505 0.4790399 -0.26862913 -1.1647904 -1.4781122 0.72516584 5.2741723 -0.45210266 1.8907291 4.114685 2.3172104 1.1179581 0.929305 -1.5715609 -1.0463568 -1.2216519 0.2642681 -1.3456895 -1.3665063 2.5211563 -1.8358626 1.343971 2.0303686 0.47802266 3.7571971 -1.0661337 2.9252386 3.2714167 -4.6724496 -0.97567666 -3.5650778 -2.099609 -5.421947 1.231818 0.29964408 2.6637418 -2.7685404 -4.6580257 -2.4084735 1.8582011 3.012917 -1.7955728 -4.1397233 1.9399011 0.769434 0.81785023 -1.2807201 2.144084 0.92575103 3.577977 -2.0119152 0.5209955 2.2132256 -2.1755521 -1.0368927 -1.0142152 3.0227752 -2.2381213 -2.5976593 -3.3641949 -3.2430196 0.20360318 -0.9210716 -3.7861936 0.6436113 3.3260608 -0.6154351 -0.6814249 -4.911356 -0.22596653 1.5223511 0.02074597 0.9005014 1.1555964 1.5076567 1.5931158 3.8713384 -2.1048331 -0.06352151 -2.4151073 0.8318538 -4.6995935 4.66627 2.628002 -0.25903335 1.5903087 2.3465967 -1.587102 -4.680724 3.969486 2.6350305 1.9681528 0.3998611 -0.20551765 7.492475 2.1033466 -0.74921966 -0.22914383 -1.6617558 3.3846645 4.5279374 -6.208986 -1.0717735 2.7332516 0.41427353 0.7794403 -0.9021268 0.61167264 -3.1292062 -0.109105945 1.1954323 0.79358995 2.8029933 1.9309735 4.4977922 -1.6973643 -7.318935 1.9660032 0.7748743 -2.9759295 1.1833713 -4.2906346 4.228193 4.476885 -4.98406 1.8481662 0.37277204 3.2778594 1.2792518 2.2073152 0.38793486 -0.8961358 4.0304847 3.7513187 0.3117569 -3.3162522 3.6516666 -0.81480086 -3.6420631 0.9378298 0.7650132 -1.1567514 -5.396048 1.8902699 0.47723266 2.1312916 3.7852259 3.824974 2.3934119 -0.54867816 -2.648779 1.013537 5.4565153 0.471852 0.87444276 -0.7861742 -4.7570314 0.6668444 1.4203681 4.458456 -1.4279256 -1.8691018 3.1312053 1.6254873 2.098843 2.7225578 -1.4042004 -0.62177014 0.43403184 -2.263613 4.046747 -0.95249873 -3.737038 -2.8068933 2.956901 2.0221858 1.3439848 3.4656668 -3.8430834 3.0873914 -4.991138 0.9888653 0.9982787 2.644582 -2.4247558 0.054801904 1.4104629 2.657084 -3.5401928 -2.1568341 1.2835119 0.17745036 2.0534658 -2.835415 -2.975155 -0.5514082 2.323225 1.4081405 -1.7400544 -1.4433184 0.6082763 -2.3156652 0.2511414 1.7959014 -2.7673264 -0.51490843 3.696668 1.0016696 -1.1705832 -0.20437986 -0.2743587 0.46069977 2.708641 -1.9157081 0.6056543 -2.6403406 0.6726494 -4.5000954 0.19441125 -1.3517416 -0.45124874 1.8135328 0.5954391 0.77790636 2.2250798 -2.4634264 -1.8431796 0.2906577 5.8954663 5.4019394 1.4469274 0.5478461 0.7465512 -0.6276763 -2.0022283 -0.6949515 -5.0129814 1.8232147 -2.5009964 -1.8029475 1.4062221 -0.21487047 2.4376483 -1.0562682 1.0466325 -0.84868884 7.393644 1.0148562 2.2009532 -1.7507502 -0.2542765 -3.4623663 0.19182453 0.33274823 4.2107563 3.6771579	(2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2E)-3-(methoxycarbonyl)pent-2-enedioic acid.
8816	2.6101737 4.5700746 0.83672565 -5.6604266 5.4519095 -3.6354597 -4.9640303 5.3630075 -7.5243673 4.0123262 5.7433825 -7.451518 0.96246964 1.4985336 0.4621398 -5.3367105 -2.106003 4.472774 -7.1938515 -0.15985054 -3.8804722 -1.5266585 -0.6522087 -10.021997 -0.78190976 7.2668104 -2.1114488 6.3610616 -4.209569 -6.7981033 -0.39343196 -4.487379 -0.20189908 2.351436 3.9878309 4.4341083 -3.1406913 11.594238 -1.8468605 4.8682346 -3.3536882 -6.7826695 1.2617149 -0.7366476 -8.88902 -0.2363033 0.35718083 -0.054566894 -0.22515106 1.355184 6.759855 1.8382365 5.1000495 4.1450605 1.7383413 -6.7401953 -0.7754803 -3.0466444 -1.2327828 -1.3926129 -0.3185391 -8.280531 -0.038661342 9.329 5.1130915 2.437618 -4.5889583 -2.824087 -0.75723326 -1.0358409 -1.1533449 -1.8672206 -3.6927915 3.7060244 -1.6736041 0.47656924 -2.0085511 5.1361346 0.5427363 2.2269824 -2.474381 -1.6266019 0.9453436 5.6143413 -1.5355197 0.5839209 3.7638888 -0.012285262 10.685762 -4.0062103 1.0673605 2.2854633 5.4592867 -1.5316348 1.2308923 -0.7037067 -0.41831142 0.40438342 1.5365411 6.5137677 2.3576295 3.0884619 -3.7531278 0.56004834 -7.6406054 5.328477 2.963858 -0.59253687 4.333491 8.242846 -2.7598007 4.2808323 -8.347225 -3.1822698 3.0945106 -0.22978365 1.7134721 2.6325805 4.064389 9.610026 10.598451 1.0337138 -6.1813397 0.71713144 5.4272566 -14.912485 6.452348 8.097996 3.6388843 4.6434 10.028845 -6.476401 -3.9788017 3.0355835 7.158588 0.49663872 3.327806 -0.60918295 8.683794 0.3568781 -6.3457003 4.0234523 3.104344 3.3359396 11.884481 -11.499534 -4.321463 7.9947853 -6.7108507 1.8233758 6.9828143 -2.7231534 -8.625335 2.1670988 -5.5894327 3.1095684 3.2842083 6.596755 12.689734 -3.3046715 -5.1834836 2.4594321 -6.0896955 -5.733005 7.4178066 1.5721986 7.1973853 7.6838636 -2.449575 5.6334047 4.2332635 5.255432 0.50440454 2.1674283 0.021075651 -1.0170327 11.028513 2.6571405 -12.537714 -10.708075 3.155334 1.9519547 -5.123751 -2.770959 7.1949663 2.7906423 -5.8601856 1.1851759 2.3570554 6.278521 6.9149013 8.968778 -3.8324313 -0.91408205 -2.2448244 -0.41388565 0.83158475 5.652302 4.4266634 1.1116151 -3.4001436 -5.5593114 3.0742047 2.945179 2.3078985 -5.4280934 1.4828196 -1.7918199 2.3589041 0.4474681 -4.047531 1.6873811 5.4730954 -5.935888 1.1633726 -0.43787372 -6.180531 -0.16895038 6.347221 -4.717044 -0.9485729 1.6492212 -5.275693 0.82884264 -14.561071 0.93085474 -3.4862378 -1.6866028 -3.3221314 4.6835284 1.0640156 2.9032216 -2.3328798 -2.94274 -0.4463596 -0.8857389 6.3689513 0.16080552 -3.6248717 1.0649846 -1.2374316 -6.492879 -0.0025161952 -1.673147 1.8156776 3.279353 5.021691 -2.5148413 -4.436335 6.095124 3.8320282 3.348117 1.3864844 0.44705057 1.5636104 -1.7425157 4.8614306 -6.016601 -6.9516068 -7.0054684 0.6398617 -4.584227 -4.1666183 -3.4106061 3.8896701 -0.88591534 -1.6027639 -3.7492464 5.3699117 -0.77090675 -3.7176204 -3.8653286 3.561807 5.89402 0.45024645 7.3242426 -1.8900914 -0.5831606 5.177191 -4.2892118 -3.959866 -3.6473596 -4.267933 -0.5039997 7.042034 3.444521 4.491486 -1.3446755 4.1654625 4.6547627 7.0102363 3.9546645 5.0566115 -0.0035346574 5.200904 -6.7154517 3.4406443 0.4271413 4.2281866 4.6143265	Cetylpyridinium bromide is a pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has a role as a surfactant, an antiseptic drug and an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is a pyridinium salt and a bromide salt.
25271873	-1.6840777 1.6118819 -2.7771053 -1.8719573 -0.5996873 -2.0841959 -1.529095 1.7643 -4.638411 2.778627 5.1791105 -4.992505 1.2692926 3.466524 3.1715002 -2.5883188 -0.084969826 -2.2883954 -8.126444 3.7314718 -3.601091 -2.7898915 -1.0775456 -3.8050556 -0.9339107 0.8226253 -2.2489345 4.9589715 0.0107651055 -8.348033 0.9323882 -1.8529257 -2.4662168 5.523389 3.8958414 2.1773968 -1.1092277 6.380596 0.36429384 -1.1283175 -3.5001245 1.3326454 -0.022606678 -4.849721 -2.1279547 -0.9969559 4.3560233 -2.9783642 1.1399504 3.8357787 5.47069 -2.814955 3.449398 0.94570625 1.1938123 0.071667306 -0.89643943 -2.787879 -3.686149 -1.263842 -2.93225 -0.27757275 1.3230668 6.9005313 -1.4238174 2.615675 0.75321203 -2.940302 -0.6572936 1.2717135 -0.7359878 2.0994866 -4.8639627 1.7516726 -2.7811158 -0.09598935 -3.5198505 3.3738563 4.2818127 5.3109174 0.008725904 -0.5117402 0.22036226 2.5420704 0.46567675 -2.149754 2.9357514 -1.0297323 6.063931 -0.65609145 -1.9858595 -1.9294035 -0.6074385 0.005757964 -0.15999179 1.8440038 0.72172683 -0.14688689 0.81178635 -0.3290479 1.3186228 -3.8624158 -2.2251759 -0.33535272 -0.75315475 2.5455644 0.22369473 -4.073961 -1.9424332 3.0550933 -3.6373966 -2.9592395 -6.3361845 -2.7977304 2.745304 0.26802605 2.4415302 3.7279606 -0.9359969 3.204864 1.7221115 0.0101847425 -1.6505859 0.7534743 3.7485113 -8.081458 5.5147448 4.7010574 0.038733393 2.5676455 6.737122 -2.8411927 -8.119744 3.5515702 3.1526856 2.740727 0.14602226 -1.6892756 3.7992818 1.1369249 -4.406121 0.89449465 -1.7575085 -0.04323651 5.3672223 -4.326468 0.38487318 1.6575732 -4.4136386 1.7738869 3.3187265 -4.224098 -8.895544 2.4207356 -0.51459783 -1.4272974 2.2183168 0.34771582 2.6390421 -5.120449 -2.0485888 0.30890343 -3.9167445 -1.2649288 2.7379446 -2.1220932 7.1823754 6.656318 -3.509115 0.9736925 2.1152055 3.1365004 2.7239273 3.2735472 1.3796438 -3.9036734 4.0832305 1.5023601 -6.054189 -2.6091876 2.4880471 1.5989759 -3.5355725 -0.7584671 1.1693497 -0.625491 -6.718436 5.0872436 -0.9739624 0.9876606 3.8434367 1.2157236 -0.12261659 0.849871 0.43223697 -3.1138234 2.967788 1.2122248 0.5494502 2.2814643 0.9834558 -3.8706467 2.1908813 1.578715 0.8250068 -1.2948395 -0.01226861 0.78913987 0.91743433 1.997652 -1.7896851 3.2468245 3.4169881 -0.93509024 3.804632 2.595215 -1.8466213 5.178692 0.38205078 0.44673485 0.8683975 -4.398358 -3.5079813 -0.25560498 -5.977772 0.08730379 2.501185 -1.370524 -0.13765323 -0.19473283 4.572206 6.140204 0.17055282 -2.6577952 0.27314377 1.7621961 -1.5296438 -1.4522833 -0.84042823 -0.3467608 0.65651584 0.096926875 0.8992768 0.18446255 -3.5256903 -2.0859697 1.9285095 0.8920421 -4.1598706 0.3436183 1.9362748 2.4651709 3.9723914 2.5656114 -1.4093547 0.22515145 2.6561193 -2.086293 0.72069734 -2.7891963 1.0230303 0.34456098 -4.541207 -1.5221276 -1.9003036 1.7132511 -0.24757986 -0.45068642 3.7200928 2.838736 -0.045738414 -4.7273707 1.5077418 5.419722 7.4844837 -5.948481 0.2684831 3.5367162 0.9591827 -3.6311314 -6.798243 -5.3093014 -4.3398285 4.943482 3.0742593 -0.8923372 3.6388881 -1.0909975 3.3414936 1.4291158 2.3424425 0.5001799 5.5402637 -4.412657 1.2895985 -6.372684 0.63714963 3.7837386 2.5551934 2.2004564	Rivastigmine(1+) is an organic cation obtained by protonation of the tertiary amino function of rivastigmine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rivastigmine.
14211806	4.7370863 6.608101 -1.1493092 -2.0571604 -5.8335123 -6.398508 -3.1883624 -3.226573 3.8220913 5.3147693 4.4918175 -3.6468275 -3.1489863 9.364816 0.26051074 1.3890653 14.594824 -1.917834 -10.223553 5.0915995 -2.4966471 -11.49256 -7.663786 0.71842504 -6.236971 0.28511238 -0.1546617 9.907396 1.1893463 -3.1924083 2.3794103 -0.03141141 -0.5756018 7.1582017 10.222624 -2.0613046 -1.7682823 5.506765 -3.2790124 -0.64968324 -6.9216733 4.2372203 10.779972 -3.6425521 -2.0226274 -4.524436 -0.50377667 -0.576579 -3.0830626 3.4471748 8.007727 -3.494574 4.0860457 2.0082462 2.71448 10.508932 -2.6151006 7.4902177 -1.5336868 -0.6627521 7.38844 -5.2154384 -4.213628 13.181961 -3.7035458 -2.3113918 5.443225 5.1609697 2.8870497 -2.6671324 -3.9810822 2.0139227 -7.9005227 -1.7811179 3.534911 -4.211807 -2.7017248 9.759931 4.7753787 6.474948 -4.196308 -2.5416288 -0.5248376 8.329868 3.0676315 -6.370323 3.3276763 -3.9365404 9.281515 -3.0959964 2.667331 -0.21004224 -5.6242785 2.4757361 -5.655001 3.5084896 2.243728 2.6061904 -4.6094604 -3.2845716 5.923671 -8.795745 -9.100561 0.5888523 7.8784814 5.941237 -4.955158 -6.3141127 -4.171026 7.7835817 -6.2183895 3.7208545 5.180954 -0.45980757 8.455942 -6.6475844 -0.97891295 -2.0534823 8.19683 5.625021 0.9638425 2.002796 -5.089181 -3.1325798 8.851573 -10.272803 9.140435 2.5983768 -4.0079565 7.2216973 0.40729982 1.2530243 -11.072203 4.679693 14.619968 3.658806 4.7083497 2.6176507 9.804309 7.889165 -2.6992862 -2.186009 0.87456226 3.6873748 4.072772 -5.052816 -7.234726 6.59207 -5.7079825 -1.8639027 -3.017856 0.8731046 -7.6677985 3.8350122 4.3655434 -1.2674578 7.2776833 4.111177 4.902471 -5.07634 -6.4581637 1.5021526 -3.4839702 -1.8060217 -8.061538 -1.6655538 14.437694 3.979351 -7.70614 -5.9540267 -1.0872803 5.8653116 3.390084 -1.1145637 -3.3789577 -3.8819132 1.3991829 5.596734 -0.7647816 4.8717365 -4.3957243 2.8383114 -7.699892 -0.41625506 3.6395328 -1.6220207 -6.348815 1.6881363 5.158991 0.47974673 8.149957 4.1430826 4.0557885 -3.4799905 2.5500026 1.0974838 8.823359 -0.68334734 2.3978047 3.8216283 2.0007327 0.63795567 3.329679 9.778657 2.7590759 1.3062465 5.2837253 -0.92795014 3.723468 5.7656097 2.2780194 -0.0099636465 -3.8354814 -7.365717 3.8739374 2.823944 -0.8322047 -3.2133272 1.0287977 2.5310402 3.5673347 -5.8281384 -3.0662887 1.7354332 -2.7476063 -8.156167 -3.2989259 0.7911096 0.512385 4.805206 1.0401697 1.5039582 3.8624086 -1.7216804 0.3613278 4.041317 2.6019018 0.30156124 -4.091675 -8.481904 -3.2713022 -1.7463433 -7.172076 2.1559262 -3.7317266 -4.7554045 0.053393677 3.40828 -3.4955 -6.9518666 4.302109 1.6539531 -4.9767256 4.0357714 2.0438402 8.657898 6.1334724 -4.9449544 0.82460654 0.7261795 -8.240693 -0.97438186 -3.47093 -0.89494896 -5.508664 -4.7914743 3.3765447 -1.0511216 4.815306 -2.6360765 0.4115887 -0.97750735 -2.3023462 8.026318 5.3351917 0.021665901 -1.7780454 2.9448342 -3.3608885 -3.4148111 -11.714005 -4.470668 -1.9988198 2.2307673 -0.94891655 -6.607269 -10.150869 -1.397212 8.205899 2.0427773 4.328062 -5.535702 14.462021 3.9945457 -3.5992036 -13.141718 3.5875285 -5.6319313 2.6832583 7.8440256	2alpha-methyl-gibberellin A4 is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
52921636	5.992557 8.980444 -2.2400682 -8.8728895 -2.8199685 -8.538523 -5.7082086 4.5780106 -2.5032473 11.139457 9.802705 -10.62022 2.171013 4.2099085 0.7123711 -5.368551 10.907663 -0.18309136 -14.169138 8.258526 -10.897666 -13.293786 -11.257691 -13.297751 -8.84909 9.132796 5.6943507 20.333868 -5.8518143 -12.655472 -1.4737201 -2.4781017 0.2673457 13.374171 12.341137 6.02834 -3.5584173 15.017853 -2.9246159 9.579169 -8.295159 -1.8747319 11.06281 -2.245119 -10.351631 -3.2379062 2.9503036 -1.4913621 -6.04485 9.330645 11.147547 -1.1020489 8.28991 6.0721445 7.2124357 2.7356756 3.309401 4.3388557 0.14327118 -2.4074726 4.098074 -10.818335 -0.49371305 15.293174 -3.341415 -0.023600101 4.3623853 4.6699977 3.6600845 -1.6785184 -2.4474509 4.5671334 -8.892439 1.6667826 2.98603 -7.6010666 -5.087554 9.270264 5.962982 6.090819 -10.1540785 -8.408634 -3.340074 12.466842 6.7130094 -7.8718324 2.335325 -0.7402297 18.674295 -9.18018 4.152807 3.7795968 -0.27780473 7.950853 -2.4754155 3.5074983 1.5879284 -2.4933918 -2.6745558 2.276853 3.6348765 -6.4879827 -11.585364 -0.8837826 0.20831005 5.042928 -7.8994927 -8.509246 -4.095937 16.13986 -12.455548 4.603176 -3.3580108 0.051886946 6.13321 -6.616119 -0.23729879 1.8652956 5.659011 15.334289 7.2705226 3.9434032 -7.464596 -4.9713225 9.725155 -17.93 16.1912 10.351217 -2.7281287 14.909341 13.186722 -1.9085667 -13.573066 7.296289 13.1227045 1.2439959 5.9897327 5.793751 21.741856 9.652346 -7.8772206 0.3622735 1.4515395 13.489815 8.01466 -17.202568 -9.415165 12.901935 -10.532574 1.7144266 -0.8965221 -3.003594 -10.277422 4.708231 0.008826837 -2.2684994 11.740652 10.595356 15.701664 -7.898712 -17.08005 3.4735198 -11.904736 -10.040764 -4.754015 -6.6541247 12.882311 9.147069 -11.092278 1.3161534 -1.4742819 6.616619 2.4117093 2.9794822 -3.3258982 -5.0156655 10.482124 13.53009 -11.525416 -5.870207 3.748084 4.007446 -11.848432 2.9496667 11.295426 5.0746713 -6.277112 1.6985431 3.3488986 8.418651 12.326515 14.688635 5.5938582 -8.161655 -2.127193 2.1497936 9.365106 5.2461157 5.7339277 1.1712763 -4.1267734 -3.8961382 8.631027 12.746108 1.4001378 0.8039147 5.732258 1.4735959 2.781562 8.023685 -1.8238721 0.9388033 0.6448367 -10.679562 8.606918 2.8870046 -8.187346 -6.6729445 4.664591 2.9369617 4.924564 2.6848104 -10.310443 5.3978295 -11.774323 -3.138206 -2.2068906 3.9832132 -5.931374 7.3781686 -1.375334 0.5607369 -3.1645334 -8.540558 3.243862 6.752903 10.06952 1.1917164 -0.8937576 -6.0866284 -2.5118742 -2.743574 -3.8690717 0.54256403 -4.2177396 -4.19781 4.704224 2.5656223 -5.914787 -0.068889484 11.588858 1.3335975 -1.8048195 2.53774 -3.5902805 4.6808314 13.938685 -8.73177 -1.0201612 -4.5029364 -4.2448273 -7.135178 -7.652078 -2.2367146 -4.0755596 -3.588193 3.9348693 -3.1465392 12.534734 -5.2935185 -6.4855194 -0.8958963 3.508105 13.601601 9.73298 0.48696503 -6.259163 -4.82388 -1.4852273 -10.794712 -15.874341 -3.0453315 -0.24965432 -0.3684671 7.1301208 -5.6061354 -8.802448 -0.05427046 15.494148 4.422468 13.003136 -2.2447438 14.700638 1.8944682 -0.88551795 -17.578304 7.5876265 -1.9026731 6.5491643 9.450045	6-(6-{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoic acid is a steroid acid consisting of 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid acid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
10930540	13.945133 9.565922 3.7466366 -16.140368 -17.625067 -14.811238 -16.411303 2.678638 -16.899422 23.76905 32.65104 -10.041446 21.312397 12.312931 13.351912 -15.407301 22.967192 -0.52698666 -30.491879 1.9971398 -0.3084913 -13.99827 -5.3505764 -21.546251 -21.737019 -2.2889214 21.94114 42.004616 -10.57582 -16.872011 -4.936205 1.751601 -4.4105988 8.920022 31.58693 14.77707 11.544054 -0.46589983 5.81228 5.196366 13.794001 -2.0412726 1.407419 -11.114255 -3.7994397 10.206286 0.79235584 -4.4892864 -2.47697 -1.2326767 19.189335 3.5788689 5.9085584 9.847904 3.299129 3.018896 -8.920666 2.7941046 4.2040505 -14.374205 14.163833 -7.73098 0.7887416 20.37233 -6.1271095 5.9505835 10.900226 0.99708045 15.447956 -15.997569 17.88083 6.185007 -28.885452 1.8017544 -8.007156 0.44142145 -24.665096 13.332654 12.146384 6.810557 -11.139304 4.817535 -0.036940485 23.634964 3.8128748 -5.821209 -9.977923 -11.1562395 15.946087 -3.5667443 1.1973125 -0.9990254 17.142113 6.839649 -2.8982668 4.5675774 4.189652 1.4694276 -3.6683688 0.43978128 13.693189 -6.1287885 -7.997619 -4.877958 -6.0340805 11.220218 -9.719454 3.0040019 11.944945 9.607054 -8.546587 -0.690785 -30.619549 -20.329643 -3.169229 -8.362525 -14.710154 19.463987 10.621889 24.323067 16.97408 -4.309053 27.05834 4.2665567 10.080089 -31.067703 18.49881 18.33002 -7.4906216 18.093431 6.3102636 -6.5116615 -21.977133 10.06184 12.118234 -10.434338 -4.3474317 0.7136017 33.171238 16.940004 -7.742106 -1.5368831 4.8068795 14.765022 15.932991 -48.429848 -12.262116 10.770809 -14.470218 -6.6248336 -15.993887 -5.760172 -24.129026 17.859297 15.014674 -11.797208 -10.385635 19.660751 27.194132 -10.997664 -17.180988 18.550043 4.433196 -16.466482 6.7768097 7.2506285 4.558854 27.069103 -12.9472065 -1.0612228 0.7236919 33.70897 -5.236047 13.48171 -11.387502 -1.194938 24.218449 17.253466 -7.353771 -6.0742955 9.019435 -4.340329 -22.054802 -3.5448518 4.6007304 2.295086 -20.36079 1.436269 -4.2818756 1.6198922 9.120254 18.921007 12.853275 -10.517602 20.977646 17.554111 23.750216 -10.932737 13.739068 11.584592 10.807392 6.4739575 1.3812766 2.9490948 -7.368397 -5.8629065 6.626684 -16.822762 14.899056 -10.023536 -1.7483876 10.618843 11.395641 -8.905923 11.443695 -2.2554166 6.68652 -8.860077 8.516515 2.815452 3.9649928 16.283957 -12.572691 3.6171641 -17.307795 14.168282 -8.420259 6.217655 3.2159119 13.985579 3.6929557 11.830494 2.232838 -10.088548 5.0537343 -9.708533 -5.049298 -15.881218 -14.505594 -25.3098 -7.686324 7.538798 4.272795 -13.004384 -2.730636 18.720444 -9.990016 1.2833656 -12.689582 14.154268 5.7731194 10.725397 4.1169014 5.628674 -0.1332325 -11.7411995 10.662029 0.6840744 -7.644561 -5.8394895 0.55451894 -9.620874 -13.858887 -6.246669 -7.1584153 16.741364 21.40114 7.4921274 12.976456 -4.4594383 -8.918419 -11.27893 2.4393456 9.558515 -6.5680165 9.471563 -3.378975 18.285606 7.7585464 -1.7635088 -28.56043 28.307207 -14.65223 2.0164738 6.474668 4.5871325 -5.2310586 0.7595371 16.260382 19.180815 15.457415 10.079228 5.7428517 -0.4003577 -8.84715 -10.227795 -2.8146849 13.519925 8.458848 3.4540544	Bisanhydrobacterioruberin is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a diol.
25016666	2.97598 3.6561632 -3.2985456 -3.898581 -4.8033204 -6.34614 -5.2886453 -0.6307897 -0.02035255 9.889092 8.830861 -7.272453 -0.31874028 9.632926 4.8409367 -0.13426833 8.841754 -5.4074464 -12.972054 6.8509803 -7.0641003 -11.349995 -9.729286 -3.6420171 -9.788915 1.9007146 1.9469278 16.535042 0.7357556 -10.71221 3.3394487 2.1253004 -2.735093 8.452368 14.439378 1.4412231 -2.2349653 7.0912046 -2.933758 -0.052194975 -5.207557 3.605933 10.450564 -2.428425 -1.1809695 -2.300973 3.9705658 -3.2678254 -1.3725045 8.90306 8.622836 -7.0837564 7.4835477 -0.6764684 4.82997 6.5876613 1.2494817 6.8344035 -2.4195166 -2.0612519 5.461132 -6.0999675 0.23500869 14.033768 -8.024118 0.3483897 3.8188176 2.379628 2.0234423 -4.483675 -4.3415036 4.4806685 -9.846 -0.34073073 2.5008705 -6.2801785 -5.3492994 8.977299 5.3837748 5.146594 -6.8238826 -2.5517833 -2.5119486 9.448606 5.772311 -8.381377 5.15504 -4.8284135 12.357874 -4.2015576 2.4793053 -1.3321186 -2.7692325 4.5879145 -2.437767 4.934467 -0.04095128 0.4264306 -2.340831 -3.1547027 2.8804202 -10.896831 -8.546823 0.737639 5.262971 4.735406 -8.18161 -8.476214 -6.013859 7.866606 -10.964113 2.1382456 0.7549285 -2.2148874 6.782801 -7.026273 0.3406164 4.2954664 3.9903855 9.382296 3.9924228 3.4076006 -0.9625788 -1.7303145 8.0017605 -15.027621 13.213265 7.1214333 -5.8972874 9.88754 6.171912 1.7519579 -15.008539 6.459917 9.190095 2.2075953 4.5391374 1.8735034 12.861063 8.208491 -7.669461 1.1098794 -0.14399314 5.31235 3.336619 -10.027224 -5.2581987 7.165215 -7.7670784 0.73491085 -3.7437744 -3.0718071 -8.714955 5.772378 6.2552023 -4.9011374 6.931864 4.709357 9.439096 -6.926596 -10.102818 2.0654085 -8.800773 -4.420452 -9.485262 -3.000568 11.663704 6.6496453 -7.2088194 -1.5093169 1.1119192 7.2515345 2.643715 4.2313643 -2.7187042 -4.4455733 2.8074064 11.043343 -5.612275 0.22133087 -2.6482728 5.563246 -9.334978 0.6689278 5.791269 -0.8607403 -4.095154 0.4903667 1.0126798 2.171134 8.88005 7.9810085 6.5507083 -5.2775326 4.828491 0.56755555 7.9595213 -0.2690855 3.3106453 5.6622596 5.4085393 -0.1284113 6.6012425 8.349478 3.8143964 4.4517245 4.15047 -0.31134635 1.3004202 6.107155 -0.72674555 -0.5334528 -3.350553 -6.6409206 3.9663239 5.0762744 1.11292 -2.4236083 -1.332313 2.0754466 5.0396056 -4.276394 -5.600319 1.4049482 0.37201852 -5.4565883 -3.4017422 1.9879997 -1.1537832 8.041279 -1.2926924 0.905297 2.7447674 -2.8935056 3.2323909 4.55947 0.98639226 -0.6526085 -2.7581105 -9.374569 -5.267874 0.91651964 -1.823956 0.80189764 -5.715055 0.13523833 -1.0584918 5.0807424 -4.715063 -4.3962755 3.684632 1.2672043 -1.0754269 5.775114 0.13216518 6.8069096 6.5047445 -5.5054135 1.6742153 1.3791568 -6.1779094 0.8399607 -6.1149936 -1.1043009 -5.9322505 -1.5423458 3.2056143 -0.5047673 7.886559 0.27294177 -3.4030657 -3.5146828 -3.5601165 8.237566 8.706011 -3.9606032 -2.974676 0.537924 0.57549024 -6.6469574 -13.284744 -2.048384 0.6411588 3.2574415 1.5348436 -7.5871882 -9.491055 -0.7097186 10.683148 5.7048683 5.3949895 -2.720194 13.525179 -1.190507 -3.9915843 -14.637543 1.2546687 -1.1703215 4.043355 4.880086	Hookerianamide J is a steroid alkaloid that is 5alpha-preg-16-ene substituted by a hydroxy group at position 4, a N,N-dimethylamino group at position 20 and a N-senecoylamino group at position 3 (the 3beta,4beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, an antileishmanial agent, an antibacterial agent and a plant metabolite. It is a steroid alkaloid, a secondary alcohol, an enamide and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid. It derives from a hydride of a 5alpha-pregnane.
13915665	0.46757364 6.8133526 1.3882091 -2.4808059 0.89367515 -14.509017 -2.8576388 1.7069378 2.2453585 3.7838573 5.450569 -6.582752 -0.53859574 6.0473065 4.3462157 -1.9071354 3.7316942 -2.154333 -15.5650215 7.095617 -4.0837693 -8.4209795 -3.9276102 -7.041404 -4.511525 0.64600325 2.6973414 7.694986 -1.3115798 -4.8900247 -0.01665812 -1.792921 2.4773474 4.7502093 8.96254 1.5817453 0.46712783 4.984306 1.9026052 0.72792894 -6.0161953 3.4157238 0.07819611 -2.2982974 -1.7406642 -0.5616024 2.627885 1.1983678 -1.6367495 9.662427 7.0795074 0.2000801 3.4731708 1.538191 5.1528115 -0.24559197 -4.4875307 2.4396605 -1.7597821 -0.24888897 0.57861865 -2.5898068 -0.5526529 3.3607166 -3.1991186 1.6756217 1.6183859 1.8733754 -0.06295258 -3.8276927 2.5913951 2.5804818 -5.1360326 3.0512462 -1.2653207 -4.221907 -11.076407 9.334145 3.019161 5.0017934 -2.4593508 -5.34476 -2.2147198 1.2447678 1.1448275 -1.6273594 2.3649466 -0.035639644 6.868929 -3.337512 -0.3844301 -4.2482524 0.5231458 2.3725095 -0.13372499 -2.7952068 5.3030324 0.16914943 -4.438209 -1.3444817 3.8206625 -2.201699 -8.604954 -1.3430519 5.3563614 2.916146 0.31984198 -1.899256 2.3783286 1.2260183 -3.894151 0.3664808 -1.2734832 -3.176956 9.282889 -5.496278 -0.51216495 3.7807386 5.2374363 6.3572106 5.5360084 -0.8627446 -6.01365 -3.7322676 5.9787235 -11.832638 8.218631 7.533567 -5.661266 4.4779205 1.4380587 1.5656339 -8.306611 5.798324 12.283599 4.043117 1.6349196 -4.127131 7.641856 8.383669 -2.3978736 1.2617277 1.9002781 3.007177 14.165723 -7.631321 -4.7594495 7.18645 -7.319856 1.0799632 7.751697 -0.57636535 -9.510842 2.7077358 -0.7501204 3.3521433 8.240063 4.036439 9.239203 -6.265616 -8.934395 1.3002222 -2.9337766 -2.1825423 6.070761 -1.8297552 16.908834 6.3513227 -5.9408326 -2.4130208 3.409869 7.064978 6.005721 0.056236073 -0.27354586 0.29246557 7.9377313 3.988557 -4.033058 1.2127928 -0.7015424 -0.64340603 -9.501405 -1.793526 2.0583663 -1.8592948 -2.02287 -3.7005403 -1.1417863 -0.76139474 6.807843 2.4232337 2.12685 2.1870556 -0.86837786 3.9081843 5.417986 0.46856168 1.007896 0.82249194 0.4632896 -4.6097603 2.9929402 6.181351 2.4612086 -1.1724063 -0.2321153 -1.8652368 4.25816 3.8610444 0.72904694 2.4334488 -0.90153974 -1.9122255 0.22099416 4.1516633 -1.8678448 -0.40844464 2.6890345 -4.5797153 0.29428536 -2.8373973 -5.5190406 3.5507221 -4.938385 -2.7936068 -2.2616735 0.7855857 2.2595825 0.22804433 3.1972513 6.377704 2.3008344 -0.28586483 -3.7705371 -0.43446696 3.7128253 -0.6851759 -6.3136654 -4.453452 -2.4836428 -2.741188 -1.8962606 -0.09151595 3.9788873 0.68552345 0.14732648 -2.7771926 -3.164163 0.67339015 2.5081694 5.2144666 -2.6087656 2.5701425 1.1601849 3.32256 1.982838 -8.009195 -3.4634628 -1.4279274 -3.4249392 -4.938813 -2.5703375 0.28126752 -2.9569921 -0.78803563 4.0717244 2.1606607 3.6322644 1.2407385 0.80962265 -1.0045235 0.82073843 4.297236 8.591029 5.8761225 1.1396629 0.37757522 3.8206947 2.8278577 -3.6590505 -3.4434865 -1.6340177 3.2298183 5.099949 -4.2529197 0.68268895 -3.398511 6.9817424 3.4938073 1.9366286 -1.5530311 9.678995 -0.6456534 2.4311502 -7.9857974 0.97419167 -2.45822 4.38786 4.1236753	6-O-(trans-4-coumaroyl)-alpha-D-glucopyranose is an O-acyl carbohydrate that is alpha-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a trans-4-coumaric acid and an alpha-D-glucose.
44176426	4.1580124 7.4768496 -3.2303617 -5.4997067 2.3566065 -16.489761 -12.406856 12.668165 -7.235054 12.645603 24.043242 -20.109365 -0.24024296 15.6663065 11.965497 -16.080126 5.5357428 3.6922925 -21.204588 6.9595995 -12.6904955 -11.037536 -6.0576143 -13.541738 -1.143007 2.0166152 4.339048 17.023474 -16.326582 -14.831585 -6.598237 -5.864737 -3.4169161 12.574223 6.255302 12.592696 -0.39486462 11.624275 -4.863735 0.17003489 -3.6244147 -3.4641745 12.89312 -2.8812573 -10.782142 4.6347537 11.788585 -5.887508 -6.3155303 3.8633845 11.801061 3.6495192 11.364843 12.092599 -8.269742 2.5918565 -11.227632 -1.1103523 -3.5891616 -7.0829716 7.7997274 -2.9362664 -6.755521 4.355788 -6.0964594 1.5668149 3.5569956 2.2115438 0.20620674 -3.18101 9.453759 -9.31034 -5.3512015 -1.4248163 -4.742913 -8.686741 -9.992553 17.81942 17.414404 19.651236 6.872976 -6.991326 -4.652994 12.687132 -1.8670162 -0.86667466 -10.580739 0.9282708 17.56269 -2.928413 2.670455 -1.7743016 -3.1399202 0.49747506 0.3400845 7.2256813 9.250274 -2.4785028 -12.360074 10.148154 -8.784394 -4.825735 -13.58453 6.6890507 -3.7217422 8.387452 -2.8669553 -9.923508 6.5679865 8.922651 -19.847565 4.9047985 -8.466043 -14.252907 8.637984 0.90466756 1.0942484 3.385781 -0.9164436 29.106169 17.567633 -2.5656235 -7.1280065 -5.2277584 15.229174 -19.370394 17.96625 5.7022896 3.5995362 11.991412 12.896881 -8.850827 -8.731726 4.6478596 11.72259 0.27470133 7.6161094 -5.707701 13.853209 14.132556 -12.92588 2.5167482 6.5199203 2.3137052 22.23865 -12.932964 -16.963882 13.941781 -5.7368264 -3.9742942 10.62799 -14.146995 -9.30077 -2.4203277 1.397696 -3.897667 1.8942128 4.343212 12.798645 -3.2843971 -2.451564 5.3012214 -11.529357 -1.4116966 10.226816 -3.1436462 13.698908 8.969734 -11.039385 -1.80085 9.800327 10.43317 6.2283278 0.81131566 -1.6663604 2.5046942 15.804405 10.265572 -10.886452 -3.6686406 7.534705 10.002765 -15.058448 -6.4400516 5.554426 6.8314424 -13.755457 8.859278 0.11638148 3.943666 18.692522 12.937565 3.7336783 0.9230761 -2.5242486 -3.7964177 12.118232 1.5358337 3.053563 -0.6987446 -0.49213552 -17.496843 8.004885 11.053393 2.2191203 4.5300303 3.968965 -7.6695485 12.24385 6.5634017 -9.069108 10.949115 3.0265627 -2.734857 11.551982 -5.875453 -0.58320963 -5.5423517 -2.3614635 -4.1918287 0.92930555 -4.6014333 -18.184875 -1.1981027 -11.295353 -6.584798 3.1193616 0.07951532 7.5606 4.33853 3.1633143 19.625732 3.0334532 -3.2653813 -0.15077841 -3.909411 4.6675982 -2.1237993 -7.7776313 -11.2832 -1.3146749 -11.050314 -9.738625 -0.20774072 -5.7099133 5.6468534 15.406936 1.3387079 -10.158668 5.182166 7.1106257 13.934985 8.845766 -2.5700834 -10.368482 -4.6226435 7.519652 -3.998719 -4.621547 -16.320484 6.046033 -11.093935 -5.7055044 5.129504 -6.719446 -2.712398 6.354796 5.0024986 7.5132275 5.056504 3.0923913 -8.5152445 2.1809487 25.402391 13.89178 3.2752116 3.0023155 10.54137 6.5342073 -8.126575 -19.11013 -4.6301446 -9.1259575 8.48807 19.401611 -5.1899977 6.727208 1.4297076 18.847546 9.272673 18.456417 1.6443039 16.376625 -1.444727 2.376628 -9.188583 0.22058417 4.111034 14.165737 9.988027	NIR-4(2-) is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
70679253	-1.6003174 9.804381 -1.2152022 -2.7684274 -3.946688 -6.991502 -6.7615314 1.9168926 0.21817818 1.4728346 3.567506 -8.1699 -2.1777518 7.631173 -0.19592915 -0.10437046 1.7337941 1.836878 -11.617128 4.846009 -5.698355 -4.207827 -3.3603153 -5.9942837 -4.1615686 1.4364561 -0.09296671 3.8417351 -2.7678306 -6.603184 1.1096054 -3.4785216 0.76024866 6.930494 6.8696074 4.5762544 -1.7205899 4.200229 -3.4626772 0.523759 -2.477936 -1.5101937 -0.5808636 -2.485464 -3.670668 0.69976324 1.1972498 3.242866 -1.2975979 4.7444572 5.6970096 -0.718524 4.0865755 3.161819 0.83863103 -0.69517916 2.507631 0.19267161 -3.3695571 -2.8019884 -0.7301312 -4.3418536 2.3629997 5.6861277 -2.4110534 -2.0235322 2.6344597 3.6176665 -3.6400898 0.6805687 0.9830214 5.076771 -3.3981628 -1.7122084 -2.0756233 -2.6581507 -3.421604 6.429509 5.724931 5.9443693 -1.5435864 -5.537926 2.9299662 5.743939 1.7641876 -3.0435383 5.8170033 3.5481381 9.6750145 -4.89155 -2.2460546 -3.6116743 0.22023506 -0.3268664 -0.57773757 6.4857483 -0.95558774 0.9064711 -2.7964172 0.37887537 2.5653381 -3.1380076 -7.621276 -4.289301 5.100717 -2.6928384 -0.7137745 4.177996 -2.312133 4.563797 -2.3437681 -4.339819 -4.5117955 -3.7087011 8.332837 -3.7760549 -2.1234381 1.454782 4.3877306 6.398295 3.9250894 0.6063098 -11.552522 -0.44855565 4.5467753 -5.752655 10.248066 6.53643 -1.3634512 4.338086 4.5187306 0.472606 -7.4249244 3.4610128 12.472962 -0.1846476 2.5323246 0.5103937 9.676223 5.008378 -4.1361375 -1.8146435 0.56092024 5.2733912 9.169768 -4.5672803 -4.1319118 8.210594 -4.3235717 1.6788006 4.0355783 1.0240126 -13.227067 0.9092138 -0.12725359 -1.4489214 8.50516 5.3081527 6.270615 -4.8112097 -3.702868 0.43526834 -8.148021 -2.5353277 2.7573345 -3.1862667 12.511794 1.1773722 -1.4714137 1.5189735 -1.2845613 2.8151479 6.301312 -4.9419947 -0.9973365 -0.50997996 6.4426913 7.235449 -1.6963335 -0.45336157 -1.7876517 -2.7617552 -5.655649 -0.1345785 4.727415 -3.9911704 -0.4143376 3.5514796 3.5986557 1.1633319 8.155226 5.424325 -0.017537283 -2.0335417 -0.8494192 3.5185912 2.790365 -0.8406232 -0.07723014 -0.9734698 1.8201566 -2.1155162 2.861962 4.2615557 3.233002 1.9982502 -0.89761615 -4.1512737 3.220927 2.4276285 5.4718733 4.2689805 3.7566042 3.3211334 2.4691062 3.1473236 -1.1440369 1.0939156 0.7230097 -2.7446182 1.532684 -8.081597 -0.81874496 1.6170926 -9.393312 -3.374486 0.86497986 -2.916778 -1.9519286 -0.44042206 -0.6086892 3.6167762 2.2555473 -1.3384913 2.8771474 -2.6195025 4.4141054 2.0759969 -2.505551 -2.7851536 0.88352376 -6.6506734 -3.1853116 -1.2736566 4.8965287 -1.0350312 0.60988116 0.81763524 -2.1544135 1.5971273 9.014248 3.8159835 0.9402522 3.4751456 -0.31628877 -1.0874861 4.253666 -6.285073 -2.350203 -1.9055798 0.7992363 -4.8504653 -3.878833 1.6229888 -3.9894907 0.16648023 1.8038982 0.7247083 4.507726 -0.3458715 2.2537715 -0.01046804 -3.9776728 2.6726835 9.878503 4.003885 0.9318631 -2.8255887 -1.2463062 -2.0853596 -3.7815351 -2.137874 -0.5455721 2.3287804 8.657272 -3.6515293 -3.9446988 1.6162505 6.9785542 0.8269257 1.962902 -1.5940343 10.741756 -7.2469525 1.4850242 -7.9055576 0.35513726 0.16686904 2.838504 3.1603162	Reduced 6-(hydroxymethyl)-8-(1-D-ribityl)lumazine is the pteridine that is lumazine reduced across the C-6,C-7-double bond and substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.
53239702	-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-GalpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position.
3417835	-0.6736983 2.9426653 -1.2038134 -3.0134752 -1.4503267 -3.8286152 -2.4455016 1.4864184 -2.5628226 1.0746877 3.1852324 -3.9220335 0.21681933 2.833631 0.99276704 -1.2011904 -0.5246991 -0.4686836 -3.5017946 2.301945 -4.0932865 -2.0207605 -0.7597439 -4.086298 -0.14439967 -0.6441671 -0.42696902 4.299691 -1.2863586 -3.5484266 -0.32548833 -2.9606583 0.37973547 2.386545 1.6346256 3.1794953 1.0447376 0.7774619 -0.9926968 2.2734036 -1.7568402 1.6584644 1.086875 -2.1409853 -1.162996 -1.3067807 4.3590865 -1.6721936 -1.3244239 1.8810139 5.266695 0.22588417 1.3435334 1.8544705 -0.055573687 -1.0474638 -0.09432256 -2.8653712 -1.8829011 0.35321984 -0.882607 -1.3019928 -0.25121891 1.3922782 -1.3292156 1.9458382 0.7743123 0.5056044 -0.9758274 0.60386854 -0.08103144 2.6419737 -2.3125172 -0.9828092 -2.7134943 -1.1134772 -3.2238014 1.8865199 2.6138985 4.0887194 0.5015829 -1.9418167 0.123656124 -0.05419663 -0.28528076 -1.9956124 0.24492463 -0.21696892 3.483305 -0.18428811 -1.9986036 -2.9642327 -1.0226679 1.7484772 -0.11124127 2.2007496 0.931379 0.45437965 -4.261137 -0.32341745 -0.5028986 -2.8319936 -2.45973 -1.2442979 0.99646366 -0.1899234 -1.4442072 -2.6860523 -0.43269098 1.2196425 -1.1283199 -3.4555414 -3.3048184 -1.1554208 3.2701366 -1.1922178 3.414911 1.0242847 0.32349855 2.4482768 0.6417444 -1.367231 -2.0542288 -0.4612917 2.8185232 -2.891974 3.3433373 3.7801595 0.41888136 0.012879331 3.8131042 0.728559 -5.309649 1.0207274 1.3921705 1.4424741 -1.6181564 -1.695962 2.1823058 1.4364159 -1.7795068 -0.3898511 -1.2055403 1.0807322 4.46595 -3.8616486 -0.2701024 1.1322718 -2.2081034 0.8923383 2.2222364 -2.9585533 -6.0020547 0.99211055 0.8901516 -1.5580262 1.249051 -0.09584674 -0.2044593 -3.3030233 -0.19713004 -0.30048925 -0.69770944 -2.2694867 1.4069109 -2.2911334 4.5910873 1.8353773 -2.2438219 -1.2569042 -0.49006426 -0.02686286 2.2699857 0.9306426 0.5725091 -2.364624 1.9217466 1.2881293 -2.6091807 -1.9603871 4.3947153 0.40119195 -2.2892518 -0.030143693 0.9505948 -0.20356378 -4.1688538 2.5850105 -0.59668815 1.4882089 4.1850176 0.2612245 -0.40824166 -1.4833505 -2.896028 -2.1635914 2.4262002 0.97491443 -0.13799535 -0.64184743 -1.0125152 -3.7385168 0.7947241 3.2288225 0.41571674 0.67120194 1.9432756 -1.0890752 3.685333 1.979249 -0.7501331 1.7482086 -0.062688306 1.1401765 1.7517879 1.1407177 -2.1048937 1.5266496 0.23623449 -1.0835687 1.471237 -3.4355206 -4.005335 -1.2740569 -4.612565 0.703393 3.017607 -0.27177247 -0.8866283 -0.3969605 1.9132539 5.6564937 -0.36562425 -2.3070383 0.9662166 -0.24035284 -0.81607705 -0.49481446 0.8901549 -0.4756109 0.03151944 -1.0249498 -0.5046578 0.25935298 -0.29519325 -1.7142223 1.7795274 1.6182487 -2.731832 0.46540055 2.1009004 3.236589 1.8230454 -0.24654536 -2.503825 0.36711997 1.8471156 -0.7279929 1.051657 -2.2893424 -0.5753492 -0.5189625 -2.519716 1.3983327 -2.8044 0.81812483 -0.81018937 1.0961298 1.4190665 1.1795313 1.1710302 -1.4776601 0.5164374 4.674116 5.322243 -3.060121 3.3111057 2.9187753 -0.3848259 -0.293648 -4.419932 -2.8532736 -2.3992653 3.7652025 2.3411894 -1.1943998 1.2266861 -0.17902568 1.828864 -0.6330264 2.9506807 1.7610278 3.7660882 -3.256307 -0.39868003 -3.929456 -0.61474925 0.21405542 0.73690325 2.5567222	P-cumate is a cumate that is the conjugate base of p-cumic acid. It has a role as a plant metabolite. It is a conjugate base of a p-cumic acid.
5363289	2.7509236 3.6593142 1.4453876 -6.383357 0.4093208 -3.595154 -3.3120868 3.95954 -4.5840254 4.3414474 5.8018827 -5.915323 2.2684722 -1.9101369 -0.92738867 -3.6568048 0.20288873 5.3459697 -8.493278 -1.2459501 -2.401481 -2.7066412 0.4093743 -10.997349 -2.8971546 4.982685 0.53265864 9.356269 -4.860242 -4.811158 1.2994283 -4.4622207 -1.5276713 4.5610375 7.760006 5.054659 -3.866122 12.0182495 -1.4392273 5.019416 -0.5383867 -6.536599 -0.5824087 -2.9028955 -7.844592 0.12401192 -2.0475044 2.8727531 -0.3437746 5.6951513 6.808687 2.732064 5.503468 4.975344 3.461046 -7.04076 0.49481896 -1.3970749 0.8404546 -3.2731054 -1.4575104 -8.7038965 -0.015471749 11.487658 4.906146 1.4805131 0.03098125 -2.3708751 3.742502 -2.5889773 0.65363014 -1.9432448 -4.6829214 4.845986 -1.8457799 1.2894845 -2.3342812 6.3370075 2.1278253 0.99876803 -6.469771 -0.6946295 0.7323152 7.0159984 1.7733505 -0.6298183 2.1907308 1.7154227 11.724976 -6.1490755 1.9638169 5.497597 5.847988 -1.2133843 -0.23564488 -1.8060907 2.013337 -0.27357557 5.3314185 5.833746 4.826306 3.3454313 -4.4199796 -0.58135414 -8.214324 5.2198377 1.3255197 0.015717357 3.6982129 8.444023 -4.2550783 4.668059 -8.569192 -2.02311 1.3307666 -0.48735636 -2.1729934 4.735051 5.437204 9.105956 10.167784 2.9243102 -2.808152 -0.29220492 3.8680089 -15.251859 6.9198847 10.217556 0.27866846 7.508212 10.3865595 -6.8671327 -4.4008875 4.3364396 6.6326985 -1.8529661 3.977076 3.0677636 12.333451 1.6129236 -6.1623006 1.1518716 -0.43177417 3.9545329 9.218788 -15.0970745 -4.569107 9.689676 -8.09121 0.52720916 1.2544067 -0.16331892 -6.772403 3.0155873 -3.8708293 3.194769 4.2272263 8.977923 13.711573 -1.5839595 -10.163686 2.7840555 -4.5778713 -6.8594403 7.124166 1.0766748 4.668251 9.743008 -5.5539002 6.9080005 4.7172403 8.884511 -0.9705948 2.276812 -2.3166835 -0.7131758 12.028352 5.2328463 -10.598374 -10.526079 0.6092801 1.8861727 -4.654814 0.6839634 5.742116 4.010805 -2.6663828 0.7609233 3.9677176 7.2997594 1.6159792 11.626975 -1.7018079 -0.54288244 0.9703887 1.4989362 2.569344 5.8046803 5.0630517 2.683874 -5.7045197 -0.3356927 2.5081284 3.1896265 1.3129482 -6.673844 0.81174743 -0.16140534 0.5278479 0.531868 -4.756082 -0.82627755 4.999433 -9.611049 1.0885258 -0.91216815 -4.696958 -2.4635813 7.6030116 -2.254381 -3.0775573 6.856003 -5.6203914 4.3008394 -15.879435 2.8339233 -4.8672647 0.09338683 -5.039883 6.3928475 1.1676335 2.242379 -3.881721 -4.2991266 0.80680025 1.236871 9.754563 -0.6521946 -5.0242476 -0.9776618 -1.0500709 -1.526371 3.090051 -2.183878 1.7247791 3.5759656 2.2596967 -1.2504674 -3.8133895 7.59044 5.3768835 -0.93397737 -0.63234264 1.8537967 1.5678264 -3.2365837 5.39343 -6.302684 -5.910038 -4.0593753 1.7033516 -4.8520784 -1.9082009 -4.522382 4.388646 0.67183 0.5990484 -4.9588633 6.324941 -2.7623634 -4.922683 -4.330535 1.3106512 3.0329535 -0.18752147 9.883751 -3.6635096 -3.2462614 6.8693466 -3.6646514 -5.86654 0.46336865 -3.3809595 -1.986579 7.2806664 4.194019 2.1371012 -2.134211 6.0953546 6.5017724 7.000854 2.6470115 5.3908577 -0.5511506 4.1740494 -6.055183 4.504951 -0.030749701 2.7277544 4.3717113	Oleyl acetate is an acetate ester derived from (9Z)-octadecen-1-ol (oleic alcohol). It has a role as a mouse metabolite and a rat metabolite. It derives from a (9Z)-octadecen-1-ol.
91666340	0.46756938 10.619187 -4.455205 0.42814028 1.7884839 -11.24515 -8.337093 5.4824405 6.970531 2.8463078 6.1646066 -9.137747 -4.3282785 15.210168 3.3531897 -3.6688983 2.7489972 -0.02876167 -17.182228 6.470155 -6.985574 -5.4972215 -14.785719 -2.7075696 -7.433662 1.8803542 -2.7161627 5.3036294 2.1232362 -6.94271 4.07967 -1.9993206 5.524576 6.53174 12.013502 -0.6554408 3.3966887 4.2879786 1.7844076 -6.794591 -5.2314463 1.0812488 1.3175147 -0.069012925 -6.668003 -1.4576555 5.736224 -0.72767997 -2.0505373 3.812221 9.857601 -4.76285 5.848737 6.2912087 5.4714336 -2.0634873 -2.7712522 -1.7395966 -6.6183987 -1.2766047 2.3866196 -4.3122015 1.9658847 6.3941236 -5.6423473 -0.5916536 1.9413162 5.2733727 0.045508955 -2.3186307 1.4209415 -0.61390233 -3.3160086 -0.387856 -1.0032786 1.7300098 -7.0762954 6.404875 4.7752976 3.6876519 -3.7832494 -6.4929423 4.720714 5.8470783 -4.02925 -1.3380982 7.4385996 0.56087166 5.035238 -6.272881 -1.8806207 -4.1657763 2.695183 -1.9683664 -6.1973176 -1.0275439 2.5690653 -2.7715673 -1.6932762 -1.9096125 1.4843695 -0.011361003 -11.478084 -0.77808404 9.675777 1.4297338 5.076061 1.4378772 -0.5704987 5.3671503 -2.8954268 -0.75047565 0.7041073 -3.714985 11.982424 -4.6425242 -1.3299417 0.4664055 12.554193 7.8985868 6.744951 -0.3620221 -12.33931 -2.7073145 8.254073 -9.603962 14.072516 4.342315 -2.395115 6.981534 -0.614066 3.3769076 -10.279657 6.9970593 18.178593 2.293332 7.263796 -1.0021937 9.311804 11.928605 5.4136806 -3.2474003 7.496591 7.380039 9.405379 0.14884073 -3.65882 12.702463 -11.429522 -2.2648017 7.9128113 0.91685414 -13.0817 -0.631821 0.36347365 -0.30035514 10.49483 5.3148813 4.628003 -6.072667 -5.653949 -1.612465 -11.921473 -1.7064264 3.8358617 -8.839759 18.75371 5.217934 -5.9141207 -3.7503858 0.4676394 -2.9959307 8.960261 -6.0975027 1.8562161 -1.7471786 4.4920382 0.20319608 2.5211215 6.829866 -3.6005085 0.16017169 -2.870841 -2.7409534 5.4791417 -3.458064 -0.46793196 -3.1282039 1.7799029 -5.611643 11.059646 -2.140024 -2.658277 0.47190708 -4.2339735 3.0589783 -1.1087246 -4.476218 1.4591751 -0.7429922 3.8158236 -3.2575781 2.3845556 9.037054 4.8123555 2.499403 3.588673 -7.176337 5.839661 3.8432646 4.100832 2.3769298 -0.41835964 4.0160294 0.5945769 6.8089957 2.8310041 4.3251557 -1.1108005 -4.233555 0.9349244 -16.471186 -5.11459 -0.59155655 -4.175395 -5.5728383 -1.9636395 -7.6746283 2.5214255 -4.187568 -1.4637699 3.03922 2.8122973 4.865268 -1.3441439 -0.7677753 3.4993186 2.980051 -2.1082842 -2.2754216 2.5602922 -12.175454 -10.916157 0.07120226 3.367099 -1.7203442 6.6354856 -2.9390464 -5.997587 -4.4875064 10.4772005 5.2273536 5.3587213 4.475754 1.6771883 6.283004 2.1492684 -10.898116 -6.695808 -3.9986613 -4.1431375 -2.2855172 -4.005419 4.18917 -4.8650618 -3.3755686 0.5029721 0.9136923 4.173077 2.611897 1.7035278 1.3122061 3.4104142 2.5864692 14.207939 1.5905422 6.3279667 0.096607305 -3.4785106 2.4671416 -1.0930145 -6.0215764 -2.0456507 3.7788901 5.2901154 -7.038977 -8.031498 -6.670696 4.3122973 -0.7238267 2.0850883 -1.2284254 11.455923 -5.277827 2.7703075 -7.353732 -0.69489694 -2.7281036 1.5954852 1.026886	N(2),3-etheno-cGMP is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.
5280538	1.1015466 9.120424 2.1982932 -5.2120523 1.9166696 -16.755957 -3.8438497 4.225013 0.084037244 5.1455603 7.556302 -10.822975 -3.5468433 3.5146122 3.1113808 -5.2394824 0.014499389 0.68390197 -23.78047 6.6861897 -9.246561 -10.45946 -4.6992726 -12.895782 -8.034802 6.9372215 0.80102473 10.810654 -6.2601724 -7.339628 1.242493 -4.3083544 -0.33638984 10.2902565 15.035199 6.3032646 -6.831241 15.693904 -2.3726265 3.8159847 -6.7686543 -5.8051305 -1.0262743 0.20203607 -10.937979 0.6670547 -0.994612 3.9710815 -2.424047 15.930421 9.039765 3.94081 10.054176 5.3530183 9.1857815 -3.5419812 -2.1572177 4.3567157 -1.4992328 -6.1506357 0.6739329 -13.1502075 1.7944871 13.36487 -0.16552359 0.69192934 2.9306412 0.83621114 2.382969 -5.946915 2.5603995 0.24174133 -7.2841897 6.0938 -2.209918 -1.6986821 -10.14844 13.154843 1.8980823 5.8734646 -8.462541 -4.760464 -0.6513739 8.831371 3.2634468 -2.5680463 4.5470905 3.992891 14.810281 -7.110765 1.4865277 2.3383763 3.0581675 -0.36106697 0.1420755 -1.251696 6.8958383 -0.055838816 3.0128822 5.7222 7.1294136 4.19064 -11.075542 -0.33369464 -1.6160895 5.505158 0.16150965 2.156674 4.004265 7.874909 -10.409276 5.0455813 -5.235895 -4.0169125 8.116138 -3.5012121 -4.8288302 6.772673 9.682279 13.766908 15.710405 4.238351 -11.886668 -3.0942934 7.6060057 -21.598246 14.911661 12.591144 -6.2486863 8.6803255 10.147056 -4.8329635 -6.946592 9.865532 15.717273 -1.577742 7.662034 -0.17094974 16.691172 5.2780623 -9.121479 1.0928686 2.6973326 4.7672434 21.527954 -15.335872 -9.058901 16.730835 -11.815334 1.0044205 8.340396 -0.9720683 -8.291577 3.1883519 -4.421599 7.3271227 11.706846 12.649473 20.18243 -2.5455863 -14.747317 3.6073716 -8.497424 -5.3039937 9.667856 -0.26655766 18.42476 9.8623705 -7.4030695 4.8582687 7.582388 14.295522 2.8641152 -1.7458923 -4.1693997 1.6304467 19.740046 10.329866 -10.836514 -12.012927 -4.864893 5.133083 -10.648019 0.45913857 8.698943 4.5120025 0.5657117 -4.4639363 7.186493 6.6979246 6.32287 14.660819 0.65815586 2.0905042 1.0881307 4.2694936 3.6229122 5.9427238 4.719053 0.770313 -5.2919655 -3.2666926 7.300966 8.17289 6.6640058 -4.742313 -1.8730199 -1.2899008 1.3283305 4.1325827 -2.6678555 -1.9266146 -0.120307654 -8.512266 -1.8781612 3.8217363 -4.225954 -2.2625282 8.504347 -7.0399923 -5.726974 3.7234144 -5.243845 8.200451 -16.810354 -3.4562063 -10.819009 1.8175445 -2.223313 9.487551 0.9271383 5.639044 -1.6161008 -2.4261067 0.59494567 -1.0056559 15.766704 -0.26620185 -12.652334 -4.849201 -3.2329726 -4.8892303 2.9429493 -3.0971859 6.9011226 5.48553 2.1100786 -7.7826147 -5.0274615 5.845684 5.8896117 2.5972295 -2.2409108 5.9912496 3.6464758 0.9264009 5.51897 -12.899022 -9.159311 -1.2683719 -0.41554266 -7.1639853 1.1701827 -3.7491689 6.416778 -3.3611479 6.675458 -1.8479124 9.621009 -2.1255243 -4.0065284 -3.825149 -0.6831857 2.9517214 10.179796 16.881691 -2.399066 -6.1550374 11.737737 -1.8562903 -4.714797 -2.8610628 -2.6013334 1.8488004 15.402174 -1.7890537 -0.5524027 -3.0303738 12.982774 7.639753 10.118336 -2.3976943 14.915809 -3.4060218 4.318674 -11.444936 1.3970835 -1.3022084 7.8044057 5.563348	Psychosine sulfate is a sulfoglycosphingolipid. It has a role as a human metabolite. It derives from a psychosine. It is a tautomer of a psychosine sulfate zwitterion.
87649034	6.770052 4.0996675 -1.3092484 -1.1845803 -2.1683738 -8.445764 -5.0134935 -0.7153746 3.524 8.354629 8.255926 -5.6569314 -3.5940945 9.99366 3.7276802 0.21643859 10.435323 -3.0302193 -10.40311 8.1660385 -7.975517 -8.115786 -8.121458 -1.2304304 -9.32188 1.0379922 0.6777532 15.005558 -2.033467 -4.2629037 0.836282 3.919521 -1.857864 7.216825 11.15311 -0.52340806 -2.2510176 5.5246873 -4.2496376 -1.5226135 -6.7523155 2.926566 12.228255 2.0942197 -1.3104744 -2.2683342 4.6667776 -2.899845 -3.1726944 7.7081714 4.8583636 -3.494061 6.9413075 -1.2132324 1.9618258 8.611284 -2.351786 8.410403 -2.8359928 -0.62558013 7.550684 -6.787419 -3.1213589 10.467178 -6.180664 -2.5560222 1.8236645 3.9288144 3.843175 -3.7581046 -5.287789 1.2787813 -3.1686234 -0.027705133 4.2378707 -7.1285563 -4.5872912 11.366018 5.0590305 5.501478 -2.5905066 -2.8665736 -1.4340847 8.274477 2.1012192 -7.917788 2.9446714 -3.807633 11.827683 -4.8103995 5.844106 -2.3627784 -5.8889647 3.5663574 -2.198557 3.8501947 0.84136873 -0.97460425 -3.764362 -1.1038998 -1.0301929 -7.9931226 -9.735726 2.4024227 8.063205 4.74786 -9.052408 -9.135833 -5.7018714 8.062169 -11.737634 3.8917584 8.813133 -0.82373154 8.122961 -6.64044 -0.11364318 0.71240973 4.944826 9.451751 4.08446 3.786066 -5.445195 -5.316281 8.50831 -10.26688 10.837245 2.1938357 -5.40808 8.013758 2.3766127 1.3237175 -8.638874 4.6538215 7.323834 2.1991456 9.090916 2.2472067 7.043455 7.774943 -7.2318697 0.8542399 1.5160369 3.1284506 2.9629714 -2.1102524 -7.6945357 8.018366 -4.3902564 0.34369835 -1.509537 -1.728 -1.6382364 -0.018744178 4.961873 -0.6095202 6.34188 3.506096 7.423489 -3.1732213 -8.061531 1.2084963 -8.5940895 -1.0327399 -11.776789 -2.8047972 11.108523 1.3702362 -5.950344 -3.5488076 1.3817084 4.132638 2.5763633 0.9953228 -3.5239646 -0.9525918 1.072174 9.919629 -1.6399719 3.315968 -4.207446 8.91545 -7.2754555 0.73182744 5.5580664 0.8988845 0.4919005 -2.7708163 3.173067 2.6738951 8.458247 7.470666 6.0144715 -4.7929955 2.8117528 1.9229027 7.1972165 0.14989278 1.7717807 3.6866124 3.665165 -0.40553647 7.693924 7.6485257 6.3364367 7.373779 2.1054277 1.2217066 1.3802669 8.395049 -1.2847322 -2.432279 -7.0915575 -5.317447 2.2832649 3.8637028 1.8820815 -6.4565997 -3.1643677 0.10716258 3.824266 -6.188162 -4.466045 1.152347 3.3801644 -9.0068445 -4.665413 2.2496166 1.3083735 7.4744225 -1.5453463 -0.18316151 5.2898855 2.0356395 0.7057162 3.7100022 5.349494 1.9160237 -3.3350053 -7.883357 -6.025339 -2.8576348 -3.5789163 2.8022702 -5.9143567 -0.061457276 0.9837562 3.5519142 -3.150395 -5.8322 1.4996896 1.5939083 -1.433168 3.0004828 -0.83873904 8.449332 4.832533 -6.430001 0.70831823 2.1300101 -6.2376266 2.1117687 -2.9272935 -0.35307455 -5.6253343 -6.8980355 0.98964584 -1.8657392 5.5873637 1.400498 -2.3904924 -2.5159428 -4.5540237 7.0041595 10.094395 -0.49726364 -2.108198 -5.134935 -0.65261626 -7.59841 -8.263567 -5.3863397 1.2769871 2.3189707 1.7336292 -10.149215 -10.066732 -3.236375 11.693171 4.5042934 3.4526727 -4.6957474 13.619713 -0.06388208 -3.1895142 -10.715015 0.48975354 -3.7118144 3.6138036 5.5046425	(3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate is an androstane sulfate that is 5alpha-androstan-3beta,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a (3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
44176427	1.1725992 6.630264 -2.8663683 -4.2925634 0.8151012 -2.9949722 -8.779496 5.7282925 -4.0087414 4.438352 10.617977 -10.014251 0.10674271 12.70241 6.849382 -6.53882 4.6503744 -1.474494 -11.801678 4.0937104 -6.885254 -4.86896 -1.2084279 -5.2211676 -1.2170453 0.73808634 -2.4145138 6.6649847 -2.0676649 -7.5938053 -0.6338575 -0.68287605 2.9570725 5.6742363 1.9525294 5.7228594 0.882763 5.70002 3.3635278 -1.7304676 -1.5425531 0.9165635 -0.8826283 -6.932891 -0.10942745 -0.30404672 10.362206 -4.3986545 1.7451218 6.8337708 7.7506075 -1.1827356 4.7772512 6.636025 0.13800031 -0.77190214 -2.473162 -6.247322 -5.8312187 -0.09071559 0.0642755 -2.653531 -0.49343073 1.5555946 -1.6895013 2.0120575 1.0113585 2.8107476 -2.1908774 2.729118 1.0394719 -2.38126 -4.99445 -0.06121116 -2.638099 -0.6040422 -5.056635 8.722271 9.100992 6.5776334 1.1163371 -3.6880999 1.6335173 4.0943894 0.24540848 -0.39994955 0.4760303 -2.6031232 9.090259 -4.0582843 -1.8991033 -6.0957747 -0.058358252 -1.6179734 2.2210824 1.3732816 1.0996879 0.881864 -3.7099593 2.484387 -3.4620037 -6.907879 -6.171114 -0.62499243 2.5593603 1.1514901 2.8775072 -4.3073807 2.9238114 2.2695076 -7.0857387 -1.4606206 -6.476647 -2.548427 6.7103796 -3.1793497 1.7880423 1.7576568 3.2181995 9.771462 6.360002 -1.467951 -5.623144 -2.6127 10.623058 -9.293107 8.8359375 6.4313707 -2.188118 4.1664944 6.623362 -1.1734973 -9.727622 3.178225 8.685435 4.6871495 -2.1131542 -6.0225267 4.213066 8.962568 -4.320755 -3.1530604 -2.6849756 6.355143 10.304124 -6.4391065 -2.739357 3.7969491 -9.664835 0.2295885 8.936514 -5.0710235 -15.824685 2.864513 -4.143965 -1.5492345 3.8356311 2.4981294 1.3370186 -9.483686 -1.3599068 -0.8408256 -7.287441 -3.854318 10.417196 -3.3612535 9.505349 7.332131 -3.8081229 -2.7877545 0.3289336 0.56058073 7.2370977 -1.547174 3.4727104 -2.7429974 7.175809 1.9098448 -4.558281 0.58193725 6.3316994 -0.41103122 -4.605738 -2.2875226 3.997084 0.8471915 -9.448561 5.829789 -0.9891751 0.53534305 7.897498 -1.4185683 -3.0725234 -1.8900687 -4.7056355 -4.225521 0.9907875 -1.0630925 -0.23717576 -1.308479 2.0870235 -9.52073 1.6195147 4.4286337 -2.5820405 1.2614746 -0.97429186 -3.7237778 6.633102 2.8352113 -4.0580764 10.020663 3.888029 3.4026585 6.268404 3.143869 -1.671954 5.6148224 -3.2652466 -3.063584 2.509785 -11.453951 -8.103722 -5.3365984 -8.465323 1.0432695 10.574 -6.8621273 3.9536319 -5.721616 2.4042583 10.663773 3.9549558 -5.311225 -2.6837103 0.87746483 -0.43955404 1.9784795 3.3417444 -0.8757074 3.1724522 -8.40145 -4.503584 0.2510481 -1.6023839 -2.5942848 7.44713 -0.058790773 -7.0195775 2.3189926 2.1048212 6.572535 9.750151 -0.53168684 -4.3773317 -0.27074546 5.112037 -2.747719 0.41588706 -12.826144 1.365407 -2.8158245 -8.944034 6.457315 -7.371745 0.9829887 -2.7975883 -0.081795156 2.894966 6.978072 3.0600293 -2.705742 3.2254937 9.214082 12.1155815 -7.341907 5.241121 7.1481442 3.3857503 -1.6602732 -8.184549 -7.7109003 -2.5397236 9.256829 6.8306947 -2.0544767 3.71139 -1.266341 5.780189 -0.06598032 2.2626696 2.7999403 6.912784 -5.8159685 4.6191077 -4.6874857 1.5070413 1.8222752 -3.0879023 2.6848142	Oxazine-170(1+) is a cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
44334596	3.0401025 8.094346 0.2864433 -0.55879474 0.15625204 -8.879586 -1.1721625 6.541273 6.599959 2.5089552 4.0983777 -5.627316 -1.8793566 9.851457 0.75629294 -2.622786 3.661178 0.3272331 -14.746389 6.8824306 -6.0369816 -8.649978 -7.8984165 -4.379284 -6.2648306 0.24542439 -0.14599344 6.630447 -2.2511566 -5.654145 -0.89260995 -1.326416 3.3026788 4.3562384 8.84113 2.6771812 1.4109514 5.726924 -2.798133 -1.3674327 -4.3251095 1.7005429 1.285329 -2.9663117 -4.492229 1.8486407 2.9758499 1.1139905 -0.20489258 2.0936997 7.61819 -3.894071 4.608459 3.9261627 4.870752 -3.711597 -1.881766 -2.9326012 -6.01656 -2.077189 1.1701177 -1.4106483 1.9765172 4.700704 -1.7745198 0.7096605 0.73210603 3.3950071 2.0743222 -2.3269925 0.942159 2.702056 -5.2055683 1.2625173 -0.72481227 -1.4487598 -7.4489336 6.595562 3.605369 2.9765472 -2.766025 -7.013482 1.4544269 1.2487278 -1.8071467 -1.3221924 8.028721 2.9875095 6.415399 -4.0666513 -1.6841987 0.6831962 1.7316691 -0.1110489 -3.8911319 1.5006313 5.5070863 -0.3417543 -0.10107258 -1.4077113 1.765175 0.6614248 -8.98987 -1.9193516 3.6030908 -0.7032293 2.2266643 -2.4450438 1.5616226 5.9357505 -5.030077 -1.8992603 0.60682756 -1.1087836 8.781178 -2.4972882 -0.06576751 -1.6891633 6.2870884 4.8015256 7.3989706 -0.80297035 -12.770558 -1.981237 5.2901325 -8.783551 9.737379 5.0801425 -0.23546498 6.8177633 4.4592347 1.4182404 -9.746801 7.6281743 13.535806 2.5791826 8.218834 -0.01634629 8.465271 9.4636135 0.5400835 -1.1607513 0.75896937 4.8894787 11.891714 -3.6966999 -2.4296765 11.071023 -6.7844305 1.1759579 6.9942207 2.2684639 -13.164732 -2.5000346 -1.1719202 2.5890422 10.378009 6.515995 6.6562004 -3.7085855 -6.7845383 0.4191383 -11.262988 -2.630229 2.0826647 -6.5147357 13.176791 3.758047 -7.6831255 -1.8432239 3.68679 3.1263175 6.6510253 -4.301396 -0.13414276 -2.3401783 8.204514 4.851742 4.468624 3.1403413 -1.8331574 1.0414076 -3.4359138 -1.1605743 3.3796198 -4.225728 0.41791266 -1.4722896 1.1993467 -1.9691542 5.450392 4.5315137 0.34444112 0.23073237 -4.0597467 4.388327 0.91072506 -2.3371181 -3.77404 0.8950552 -2.2476172 -5.1771903 4.3930063 6.3690343 4.2340527 3.0244205 1.4550394 -3.1713579 4.238204 5.699583 3.376017 1.7234143 -2.5725706 2.1892612 -1.0940366 2.3460948 0.607017 3.021924 2.2973084 -3.19434 -2.8915527 -6.410193 -3.669179 2.525295 -5.010477 -6.995124 -2.1041565 -2.917545 1.2160435 -4.002506 -0.3303268 3.4308755 1.1284683 1.8485018 -2.691796 -1.2084181 6.4396534 -0.9424289 -1.0535165 -2.2616374 1.1864154 -5.5675344 -4.2592974 -1.6499331 5.5060935 -0.3994169 2.3863018 -0.33285046 -0.2900597 -0.35491496 4.3992233 3.1655364 0.6973261 0.40607542 -0.072687164 3.148205 0.84411526 -9.575684 -2.8569212 -1.268412 -2.1108992 -2.68039 -2.121267 1.5093817 -0.7964295 -2.9563596 1.3655524 -0.09360734 1.6370292 -0.74337983 2.406785 3.035924 2.9788043 -1.3581685 9.159898 4.5483103 3.0454829 -5.7810464 0.45747098 1.1830733 0.8326421 -5.5969143 -4.21785 0.61778635 4.1647954 -7.644398 -2.0248425 -2.7232625 4.733057 0.63917613 1.1593559 -2.2635493 10.382053 -2.6634884 1.2302042 -5.3698397 -2.3086107 0.8125 2.3495324 4.7375736	5-hydroxymethyluridine-2'-deoxy-5'-phosphate(2-) is major structure at pH 7.3. Conjugate base of CHEBI:40113. It is an organic molecular entity and an organophosphate oxoanion.
91854973	-5.318923 11.434651 6.814415 -1.0878414 1.3359494 -33.619 4.077424 -0.8385626 20.206629 7.689109 -0.52645946 -8.507624 -15.266423 9.201802 8.2097435 -4.567295 8.709512 -15.200836 -39.42437 18.724115 -9.483904 -26.291174 -19.166965 -8.9892435 -14.728058 3.7267787 5.307842 10.195632 2.6040664 -11.038192 3.9936965 -3.37007 5.5800014 15.095645 27.701414 1.2092614 -8.554636 17.22251 4.9586086 0.7474293 -18.162823 7.492504 -2.7496338 2.1783905 -5.738444 0.12556413 -1.247299 11.959136 -2.1824868 35.413063 12.535814 -5.0965614 17.110998 3.1963217 26.240606 -0.00066782534 -6.1803055 16.778828 -5.8240256 -4.114095 8.2076845 -12.302117 2.6196718 8.967251 -11.075112 0.6147362 8.166271 6.53253 -1.3999411 -12.604544 2.0020928 8.019278 -18.20522 7.0501127 -0.13390121 -10.8306675 -28.93264 18.355164 -1.4363508 3.8539999 -16.572021 -12.900704 -9.620126 5.126109 9.621259 -4.3594937 15.41671 4.7328286 13.936451 -5.5784016 -2.445971 -0.103210606 -0.14278504 7.323397 -3.3196595 -7.6214223 15.560887 4.709451 -0.33120137 -6.208859 16.318384 -1.0803618 -23.573744 -1.3008757 14.876103 6.305354 -2.6200495 2.3652308 3.295309 9.2168255 -12.852758 9.942508 5.7322726 -3.3768198 24.409346 -16.233406 -7.026879 9.457808 17.241343 13.776678 15.476109 5.330247 -19.135983 -6.5119715 11.587313 -32.469967 27.70537 14.172035 -20.573526 14.534337 0.31434333 8.463811 -21.689222 28.16113 35.67827 7.0613585 8.41956 -5.660172 27.837273 23.10133 -13.101768 -0.33190268 6.1122737 8.069999 37.599888 -14.099938 -13.079238 27.802517 -21.383926 3.399033 14.677513 6.7679296 -16.870369 7.3594165 0.54724514 9.32006 30.87975 17.027853 33.902287 -7.6389666 -31.71566 1.4286921 -15.439134 -1.751737 10.257873 -4.880066 46.684566 13.519949 -18.953758 0.3071763 13.582717 18.883976 14.5745 -3.7381248 -5.268125 0.73402226 23.685966 22.50081 -5.7290363 -3.6050346 -17.435993 3.6631353 -16.914244 0.8654744 2.2909095 -5.7471952 4.6437707 -13.633203 5.6516395 -1.5975487 12.228323 8.885211 4.6231356 10.735102 1.4809093 12.617844 3.2959917 2.261171 3.8716714 3.879447 0.3267585 -3.2822943 9.022277 22.471897 8.309275 -2.0081336 -3.0781898 0.83247066 -0.7444985 13.19119 3.7288594 -4.351006 -12.3120775 -6.2739096 -8.469644 14.741734 -4.7206545 0.05124016 8.890122 -9.94702 -3.3865294 -0.2886288 -2.4421487 16.38883 -7.1824064 -15.65948 -16.341267 5.735399 6.870125 8.689177 -0.15851149 3.9744027 3.6470242 2.2703257 -3.8383865 2.7122293 17.849005 -1.3916116 -23.383947 -10.569017 -5.0556064 -2.0547843 -1.007627 -4.7023864 14.158348 3.769375 2.79107 -12.053764 -4.803403 -3.1373947 6.089081 6.0416145 -10.316981 9.668875 10.45986 14.211117 0.46264917 -24.578869 -10.919888 5.846792 -11.3558655 -11.185262 4.0567656 -2.2734 3.361415 -6.873696 12.089525 9.804643 17.173126 -4.078776 1.5455374 1.3786036 2.843309 2.1562836 25.361094 23.937216 -2.9855988 -11.4369545 12.843569 11.456389 0.15928513 -4.2867603 4.3620996 0.42782116 16.76829 -15.358366 -9.389314 -6.3227077 20.339428 5.844635 9.804673 -10.846698 29.775007 -2.848815 7.5679593 -25.99586 -4.493771 -5.946265 14.439782 7.1876726	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-alpha-D-GalpNAc is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc.
9930620	-1.0052251 4.4874296 -3.3025706 -5.084085 -1.3987129 -7.779782 -2.7485237 4.790431 -1.536155 1.4412569 6.64386 -10.076834 1.9474989 6.9666677 3.4243708 -2.8092608 6.354095 3.2334585 -12.093437 4.1169477 -3.3291657 -9.308005 1.1586409 -8.998803 2.7399817 -0.52265054 1.3051335 10.432374 -3.7352738 -7.079541 -2.4586089 -3.4065602 3.320915 5.504456 1.1920873 7.771312 0.13249716 5.761706 1.0935476 3.4047105 -2.6477702 0.71292746 0.7241821 -8.141711 -2.8309765 -1.0586286 6.8796744 -3.0600655 -0.26502132 6.790275 7.96833 1.7823228 3.9642043 7.8279066 -1.5425669 1.1200815 -4.975926 -6.431468 -2.0725734 -1.9478886 -2.764117 -3.3766632 -1.5941231 3.0822759 -4.096785 1.4386245 2.2722871 4.570366 -1.5815868 7.6163535 4.431013 0.58371615 -2.9600294 -0.2748678 -2.1968257 -5.0969963 -8.625686 9.098979 10.132476 11.367054 -0.9408737 -6.8430834 -0.46912014 3.4780297 1.4673141 -1.8136473 -1.1281215 -1.9544802 9.634653 -4.0175614 -1.4995179 -2.0057526 -0.58470505 2.9209037 0.21396312 3.5516453 2.9625869 -0.74626034 -5.6125717 -0.4725229 -0.21312548 -7.311536 -10.331357 -4.229307 3.157349 -0.86389685 -1.5634453 -4.27749 0.9801581 1.7474484 -4.079753 -4.00495 -6.8083262 -1.2470107 5.9661727 -2.2767506 4.0513754 1.0955042 1.9548182 9.351645 5.7881393 -1.2023141 -6.8408833 -3.200349 7.9825835 -7.300771 8.895813 7.101806 -2.0949574 4.154701 8.1705885 0.1502527 -11.394891 3.3263125 11.774227 5.1033983 -1.4111437 -2.503879 9.383904 9.881276 -4.8635864 -1.6151596 -5.3029523 5.9383574 10.434682 -10.035682 -4.5712147 2.1284943 -7.4303823 2.3228996 9.020305 -3.5202703 -17.241056 2.7477717 -2.6006145 1.0835091 9.260766 3.0849502 1.6803082 -8.232356 -6.530026 1.7789917 -3.8597949 -4.7340884 6.595603 -6.4444385 13.2474985 6.154924 -5.526754 -3.3299417 -0.59470385 3.000844 8.284551 -0.9505565 -0.14896251 -1.3598127 8.530148 3.1643434 -4.3398137 0.6547181 7.964746 -3.191571 -9.646257 -2.9439201 4.895238 -0.9927949 -9.809881 6.4573903 -0.98151726 1.7191788 6.0802846 3.8960366 2.453142 -1.3667712 -8.38094 -2.1684597 6.2774115 -0.46926817 -0.72274315 -1.5378625 -3.4958618 -10.454989 2.1987417 4.5604296 -0.7097573 0.31079447 1.3030114 -2.9815037 6.439315 3.0216994 -0.24128106 8.6952305 3.0458455 -0.49728155 6.08975 -0.14561737 -4.2288246 1.0182831 2.4953992 -3.1115074 0.8916291 -1.8386083 -6.980018 2.441997 -10.718343 0.92199105 5.422286 -1.2846732 0.35552835 -5.360113 6.564156 9.114151 0.17516616 -4.780756 -2.275611 0.5466621 0.84478533 -1.24939 -0.6782858 -3.629509 -0.007812277 -6.3015966 -7.0770183 0.5975989 1.9262254 -6.1841865 4.354682 0.03036981 -3.9428718 0.6380623 6.2831683 6.781708 1.4069254 -1.381339 -3.671216 -2.2851655 6.155234 -5.244024 1.9368289 -8.309938 1.1757469 -11.04867 -5.5337367 2.2173886 -4.5065184 1.3965437 3.0364888 1.0860277 1.9183449 1.4156541 2.263568 -0.9808687 3.5654185 13.412131 9.363314 -0.9352016 1.8462837 2.472609 0.0383074 -2.8994584 -12.096794 -5.350421 -4.191636 5.754471 6.724154 -5.4560857 4.907983 -0.62968284 8.6792145 -0.15609798 4.459917 0.17179681 7.517187 -3.3088777 1.8970826 -8.009911 6.1009736 -0.48644054 4.0185866 9.201235	Aklanonic acid is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 5, a carboxymethyl group at position 2 and a 3-oxopentanoyl group at position 3. It is a polyphenol, an oxo monocarboxylic acid and a dihydroxyanthraquinone. It is a conjugate acid of an aklanonate.
5281708	-1.4475173 3.6539385 -2.1103473 -3.1646433 1.3899543 -7.935865 -6.1546273 4.1121984 -2.7958727 1.807976 5.6561456 -7.0731306 0.58217674 8.894558 5.3795047 -1.8627273 4.007025 1.1110401 -9.405966 3.7662466 -4.1601152 -4.9741306 -0.40028578 -6.033289 2.6771955 -0.9565978 -1.2496638 6.2227507 -2.9669118 -2.941265 -1.249839 -0.38645977 3.8277617 2.1088946 0.03317465 3.500652 1.1990206 1.915792 0.08071438 -0.9778784 -1.0520824 2.3184025 1.6768476 -5.793737 1.3313265 -2.6419983 7.7378755 -3.289646 -0.03339667 5.213413 5.953247 0.9499141 2.8552554 3.5885868 -2.9263735 0.7997594 -5.274131 -6.032851 -3.5483854 0.23973583 -2.5491831 -0.94990826 -1.9132978 -0.066743575 -1.3699405 1.5075054 0.098130606 1.1118772 -2.0458794 4.2773376 1.5948379 0.29419404 0.38138977 1.4944118 -2.1063008 -3.8963747 -5.549524 8.912724 6.79481 6.865016 2.0127964 -4.3769746 0.9702782 -0.6198085 -0.38300386 -0.431142 1.1885577 -2.157677 7.9777894 -3.7407255 -1.3761708 -7.830603 -1.3674898 0.016454976 1.4070077 0.15946701 0.5493223 0.3196979 -6.1682343 0.4854743 -3.2152944 -6.0369043 -6.3400755 -2.61366 6.3199415 1.4152792 0.121037364 -4.991502 2.3618746 -1.2246503 -4.083399 -2.8759444 -3.09216 -1.2344201 7.522919 -4.848424 3.033561 -1.1172898 1.937962 7.287156 2.625925 -0.6556187 -5.083491 -1.9815556 8.124122 -5.630024 3.4553154 6.159574 -1.72048 1.3245044 3.9646184 1.6697495 -5.856146 0.3086049 8.334206 4.324163 -2.225697 -4.9682865 1.0090472 6.275937 -2.146397 -1.2988997 -1.1420863 5.349016 9.775806 -5.5658827 -0.5854124 0.50308484 -6.4583426 0.51627165 9.683679 -4.11442 -12.099785 2.2735856 -3.198142 0.6868427 4.370726 0.2621316 -0.19932586 -8.472616 -0.84356475 -0.34877354 -2.1803386 -3.615768 7.753636 -2.2828653 10.190415 3.4239397 -2.3270483 -4.6935425 -0.3311703 0.60504395 6.4953794 -1.9604297 1.9006253 -2.544955 3.819261 -0.63655776 -4.567435 2.6832445 6.155714 -1.6478516 -7.809843 -2.6945984 3.1341178 -0.48220634 -5.6049294 2.6356611 -1.8747084 0.45847988 6.730094 -2.7565205 0.042888 -0.010577902 -6.6996236 -2.4255998 4.6689186 -0.7273574 -2.70918 -1.9750934 0.839979 -10.095488 1.4615954 2.9036403 0.11930174 0.96836317 -0.68269897 -1.8123306 6.1916265 2.0623572 -1.2415929 6.8059154 1.323688 0.7372869 4.61097 1.8985436 -1.6262696 3.2038736 -2.0215898 -4.349736 1.4176326 -8.891031 -6.35033 -4.1299357 -5.6855927 0.2623577 7.949128 -2.8557425 1.5266924 -4.417389 2.4509685 8.79847 3.4136794 -2.2943754 -4.6497846 -0.75968057 -3.0139794 1.6618663 1.364189 -2.6353445 0.536821 -5.837543 -5.173346 0.66899043 0.6321753 -3.0703516 3.6219764 -0.11927754 -4.158676 1.964349 1.7081418 5.670562 2.761215 -0.4390413 -4.0090795 -0.47514462 3.361567 -4.4478393 0.63007855 -7.313996 -1.125082 -4.22233 -5.3927965 5.786339 -7.812151 -0.9820167 -2.0836737 0.6851641 -0.05751987 5.4053617 3.045054 -1.6815987 -0.4352966 8.884661 10.255369 -2.6084409 3.6888835 5.085927 0.9401019 -0.23267728 -7.4606476 -7.4873967 -3.8925984 7.5534062 3.5549426 -4.305031 3.522119 -0.2527512 7.1318636 1.6850048 0.65528166 1.5529772 6.9546995 -1.8155107 1.9760892 -4.6603246 2.9028344 -1.6181058 0.98661274 4.420017	Daidzein is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an antineoplastic agent, a phytoestrogen, a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is a conjugate acid of a daidzein(1-).
54532705	-0.86748385 2.581396 0.93502843 -4.393032 -0.6244035 -6.497895 0.70044523 2.0698009 -1.9439551 0.75065255 2.5900626 -4.436481 -0.45302603 -2.085937 -1.8067105 -1.7603927 -0.8486546 -0.6136813 -5.4563184 3.9586062 -4.7827272 -3.6306088 -3.101335 -4.261208 -1.7466714 1.8856091 2.1959257 0.7354742 -1.6557888 -3.863994 0.23000045 -2.2170217 0.7445604 3.5981247 2.483662 2.651483 -1.206598 3.7810724 0.39110172 5.2951694 -1.7007611 -0.46962702 -1.9633247 -0.048128 -4.893821 0.5132097 -0.74426347 2.8853884 -2.646482 4.0870667 2.7372932 1.8266673 -0.45208752 2.1764746 3.0911512 -0.03456136 1.8082215 1.8439548 -0.24629489 -1.7544187 -0.33583876 -2.3871982 5.195955 3.4953415 -4.35334 2.864415 2.7175467 1.9225907 -0.4086519 1.0154264 0.5642134 3.6717372 -4.26912 -0.641417 -2.5844505 -0.39858037 -2.5968757 -0.44442588 -0.24054739 3.249777 -4.5548415 -2.6801138 -1.7971467 3.481955 3.4255054 -2.2121243 0.64329207 3.7896042 2.5625105 1.30956 -0.6009889 0.34365758 -1.8406167 3.2280877 -0.5983478 1.1505268 0.6426935 -0.6771463 -2.3987339 1.3205174 2.8291836 2.1990724 -2.2062466 -2.4641795 -0.51302236 -2.8860958 -0.9420668 2.0810597 -0.3472436 2.4540014 -1.679017 -2.4846509 -3.308791 0.43362758 1.0316616 -1.9899436 1.3997581 2.8795192 1.8228717 3.259021 1.5606855 -0.05275529 -4.24789 -0.51643014 1.4437895 -3.1760612 5.270204 5.1967087 -0.44354513 0.9008457 4.992822 1.1973023 -3.7249131 4.3081245 4.9223685 -0.8660154 -1.5697361 -0.8411333 8.318479 -0.29574907 -1.8574958 -0.7534898 2.6117322 3.7229114 6.9516573 -5.9993973 -2.2715495 4.39804 -3.931655 1.2504776 1.5373547 0.30089247 -3.3200061 1.7393388 -0.3341895 0.982314 5.3237414 2.8178995 4.2785716 -1.497449 -4.379822 -0.6521179 -2.1519232 -3.1180122 1.301152 -4.1758385 7.2037344 1.6163063 -1.9024447 0.5064705 -0.77348834 2.4787343 1.9490798 -0.5363813 -1.0552433 -1.2160792 8.950814 5.7217245 -5.238121 -6.501813 2.9282436 -2.5150402 -2.9159634 1.9886935 4.3104887 1.7882788 -0.68429166 -0.37213966 2.9077206 2.197962 5.3242073 4.099964 1.3819745 -2.8421113 -2.2699945 1.922789 2.3182328 1.9412085 1.2719957 -1.2531483 -3.3030734 -1.9550824 2.490028 3.1149735 -0.09972751 -1.8732609 2.394142 1.3482872 2.0929499 2.8114264 1.447766 0.59852755 -0.1961711 -0.012338296 2.1423523 2.4405706 -4.2935467 0.12993905 3.5919995 -0.3511021 -0.21750739 2.7467368 -2.3715134 3.1985497 -6.4587655 -0.48853028 -3.680756 2.171812 -3.7465286 3.301368 -0.028253168 1.9105042 -4.6702223 -1.6077449 1.4540217 0.95968604 2.783599 0.1567806 -1.9950604 -0.14774036 2.8114147 -0.37379545 -0.35981712 -0.93446994 1.9305056 -2.3424692 -1.691974 -1.4316392 -2.8392415 1.8080417 4.512648 3.1294062 -0.51666164 2.9091043 -1.6289032 0.2385223 3.7668452 -4.6566057 1.7401855 0.85232484 -0.80275404 -4.2014303 0.31327987 -0.6641138 1.6153327 0.02139828 4.3010597 2.5951898 4.1620083 -2.961256 -1.8486657 1.0510862 2.2953303 1.9517605 4.569395 0.28286836 -1.06277 -0.686696 -2.2069206 -0.85620147 -2.6647396 -0.12126006 -0.9873114 0.5822296 4.9168916 -1.9767529 0.6504957 1.0336148 2.704311 -1.1280473 6.825322 -2.9727616 3.8398366 -2.655674 -1.8881445 -4.967843 -0.7267945 0.07326855 4.4789376 2.4638827	Cys-Ser is a dipeptide composed of L-cysteine and L-serine joined by a peptide linkage. It has a role as a metabolite. It is a dipeptide, a secondary carboxamide, a primary alcohol, a primary amino compound, a thiol and a carboxylic acid. It derives from a L-cysteine and a L-serine.
7022320	-0.010188408 2.159617 -1.1319321 -3.952515 1.9492407 -4.76499 -0.95962334 4.0445724 -2.4960272 1.4142613 1.2856436 -5.1342063 -0.234018 -3.0528717 -2.5442834 -2.5408752 -0.94121665 -0.013910618 -5.9144154 2.4285567 -4.056573 -4.050377 -2.492293 -5.980464 -0.96541125 3.365669 1.7034965 1.9535611 -2.7840805 -4.539424 0.09274483 -1.5862024 1.299635 4.259908 1.956727 3.3105564 -1.7989719 5.4192414 0.13851105 5.6711373 -2.3513114 -1.2606479 -1.2953917 -0.18158917 -6.494373 0.67153734 -1.2430295 2.019025 -1.536629 3.590729 2.091022 1.6145885 0.9282565 3.0090964 2.0388522 -1.6570959 3.1310565 -0.24680948 0.039866492 -3.3671193 -1.218162 -2.9207509 5.1541862 4.140743 -1.8598913 1.9461925 1.8964456 1.4064856 -0.39540213 1.3569065 1.3347944 2.657981 -4.2658954 1.3794229 -2.285528 -0.39519334 -1.8634875 0.93389815 1.1382575 3.4875765 -5.0389147 -3.2098203 -1.3797598 4.1527977 2.8548703 -2.222743 0.34895292 3.1637158 4.3705525 -0.87282443 -1.0379659 1.693931 -0.2539466 2.4207802 -0.63002914 0.02597855 0.41598827 -1.7342752 -0.21782067 2.5957782 2.6206174 2.5254152 -2.3182075 -1.824451 -1.2955785 -0.84765416 -0.45386046 0.25000197 0.19484422 3.3809159 -3.2981515 -0.55496484 -4.1897078 -0.118236944 1.5598544 -2.069381 1.5773041 2.3554456 1.339488 4.3033977 2.8165278 0.46930626 -4.7372775 -0.28294975 0.6944578 -4.4635406 4.5805483 5.017627 -0.7620302 1.9318568 6.32172 -0.76065373 -1.8933393 3.3642225 4.3413157 -1.3467623 -0.60217834 0.7838574 8.701872 0.06282647 -1.2578696 -0.8848847 1.5725123 3.9100122 5.6721287 -6.894237 -3.1738415 5.648584 -5.0748696 1.0274096 2.999719 -0.15916577 -2.3202052 1.7081933 -1.7485952 1.9817958 6.182465 4.340971 4.899234 -1.2988772 -5.5784354 0.01856478 -2.9144888 -3.674837 2.2275743 -3.6665523 6.448869 2.83942 -2.446565 1.0926067 -0.5016283 2.5459833 1.8129992 -0.10688773 0.046999022 -1.5098002 7.951871 4.2687154 -6.424197 -7.1888027 3.3172045 -1.3554312 -3.4048936 0.30108443 5.1230974 3.3796062 -1.0257832 -0.9097491 2.854711 3.349971 4.624255 4.6147385 0.37136263 -2.3506162 -2.5141091 1.9217641 1.3538634 3.105577 1.91745 -1.5577079 -4.686954 -2.1731112 1.7247694 2.5028834 -0.056293588 -2.1665385 1.8447769 1.6305014 2.039266 1.9545817 0.2140325 1.3031667 0.77729213 -2.4654374 1.7068555 0.9744457 -4.398732 -1.1166188 2.8942022 -0.24068439 -0.7661541 3.1527882 -2.5617416 3.3310256 -7.110211 0.007925481 -3.061864 1.453373 -4.366664 2.930773 -0.79081213 2.0278454 -4.9171834 -2.4375393 1.0434082 2.009102 4.4876137 -0.14407417 -0.45415944 -0.049685538 1.4559762 0.08674829 -0.003030911 0.6826309 1.8171506 -2.2537425 0.02937007 -1.0536987 -2.278176 1.8213617 5.246159 1.0111425 -1.328113 2.0532568 -1.5932034 -0.12152086 4.4819307 -4.8120522 0.31966773 -1.057197 0.9616274 -4.5804877 -0.4979314 -0.87159926 2.4687152 0.11712847 3.2696881 0.9504405 3.9682126 -2.1195266 -3.0663571 0.9724691 3.0383356 1.9509352 3.5900767 0.77878714 -1.953631 -1.3604467 -0.71766984 -0.9667783 -3.319412 -1.524478 0.2240767 -0.67396367 4.785041 -1.4217657 0.8969638 1.2979443 2.8659303 -1.1749892 6.5816083 -1.6283417 3.9335725 -1.0332655 -0.31573087 -5.8598037 1.9096342 0.9172644 2.9691381 3.4792378	Lys-Gly is a dipeptide formed from L-lysine and glycine residues. It has a role as a metabolite. It derives from a L-lysine and a glycine.
444998	-5.3415604 14.3138895 2.203962 -22.039904 6.705015 -29.52949 -9.230713 10.513607 -16.634724 5.744948 13.433509 -19.70869 4.890639 -0.009998318 3.5149608 -11.890441 2.2408626 -1.536777 -25.270988 16.082445 -22.808672 -14.866111 -7.17212 -25.239132 -4.790203 6.870095 11.705332 17.50954 -13.765438 -22.27302 -5.078001 -11.804567 3.904716 16.446133 4.796906 14.333529 -1.1751046 15.0713415 1.6787362 24.719606 -8.024645 0.78859055 0.9738432 -1.681905 -26.24757 -6.751729 9.628923 3.2801583 -8.205142 18.203728 19.680164 7.8599896 5.353915 14.335756 10.993171 -6.6031485 7.777018 -2.1015165 -6.8379707 -5.214944 -5.2445745 -8.156718 16.245518 10.615273 -16.086773 13.054524 5.916371 5.5083265 -3.4976008 5.993207 1.4180236 16.641 -18.341429 3.7047 -11.376769 -0.89307284 -14.645883 -1.154187 6.0218472 20.5415 -17.503006 -12.89163 -6.1714897 13.887287 9.45453 -9.995821 2.669075 7.6680503 15.214756 0.77107674 -3.0371323 -2.412322 -3.5631962 14.138306 -0.5952524 0.7789174 -0.4361783 -4.112528 -19.490543 4.56662 1.5930609 5.6685286 -13.950805 -13.837005 6.1117105 -8.56963 -3.1693478 -5.251952 -0.3085549 18.024864 -16.743402 -17.656263 -21.04825 2.9488726 8.865585 -12.54553 13.333932 13.153952 6.946724 18.922148 7.1192117 -2.1896577 -15.938151 -3.4901843 21.46919 -23.070032 26.39029 29.069834 -0.7644956 8.298798 31.843266 3.4368262 -21.445522 20.937077 18.53527 -2.5094965 -12.53705 -11.962969 27.776157 5.8532667 -4.4268217 -8.267975 6.6976285 22.092562 34.332375 -27.922167 -1.758736 11.668836 -23.866486 3.5433283 17.622246 -7.040536 -23.034266 7.6363087 -7.135339 -1.3737166 17.675056 7.9635935 18.26875 -19.184622 -26.451118 1.378683 -11.093758 -21.351624 12.921328 -20.179022 35.178726 13.0082035 -14.3716345 -2.7536647 -10.100215 9.823458 12.666933 2.445195 5.004532 -13.577188 33.20385 20.34705 -31.193905 -31.233059 27.669933 -7.2867775 -15.492987 7.6553826 20.23442 8.512977 -17.874165 4.3091087 7.4785113 14.207421 29.472973 12.065315 4.1814513 -15.233602 -15.684851 3.2517128 10.860591 6.874935 4.3505397 -8.703151 -12.210187 -26.56581 6.6735115 13.486851 -4.241283 -5.3310523 14.23659 7.3960805 20.645805 13.876891 0.76995885 12.440325 6.0309844 -3.0803747 14.70697 10.740426 -25.015472 3.5945482 7.406694 -3.6990764 3.4813478 0.22169699 -17.221735 4.022686 -31.691502 5.190466 3.3079438 2.1935713 -14.629412 7.1565576 2.9887834 14.385086 -16.900402 -10.576306 2.1705441 7.112955 8.865264 -0.25398666 0.39349762 4.0463004 14.512636 -2.35006 -4.0023656 -5.4708824 5.6444287 -15.271687 4.2413306 -4.101286 -16.567392 10.810478 20.013866 15.666172 0.45789742 7.9125214 -15.695378 1.2853959 26.518545 -16.027157 6.2623844 -10.724443 5.1688385 -18.58945 -14.318791 0.22179282 -4.2033215 1.4539301 8.48351 12.073625 18.67304 -3.5235114 -2.7641819 -1.0848312 11.695845 25.234821 29.766914 -12.490428 1.461346 7.9880996 -8.111228 -6.3796253 -19.298616 -10.020935 -8.744314 16.872694 19.930996 -2.5878084 10.065441 3.68248 14.666089 -7.6340427 29.229761 -0.39255568 18.207966 -11.300012 -1.5495574 -17.189342 6.3742113 1.6989256 13.462757 10.076786	Asp-Tyr-Met-Gly-Trp-Met-Asp-Phe-NH2 is an eight-membered oligopeptide consisting of Asp, Tyr, Met, Gly, Trp, Met, As and Phe-NH2 residues joined in sequence. It has a role as a human metabolite, a rat metabolite and a mouse metabolite. It is an oligopeptide and a peptidyl amide.
135563670	-1.3702896 2.5525432 -2.8001776 -1.2143968 -0.028214704 -5.7909236 -3.7986689 1.2261924 -2.7679386 3.0343564 4.7989874 -4.753956 0.95224977 3.160555 2.6544473 -2.7813108 -0.0004067868 -1.1561995 -7.4587626 3.665671 -4.140382 -1.4035883 -0.17912212 -3.459902 -0.88023293 -1.3968172 -1.3803277 3.6381269 -2.8778708 -4.0772066 -2.399326 -0.9551776 1.279322 4.54183 0.33549905 2.9107823 -1.1029629 2.3157663 1.8095547 -0.01576685 -1.7136754 1.9756087 1.7304504 0.05690846 -2.8366103 -1.6888711 5.1395946 -3.4884198 -2.2980087 2.542444 4.1017222 0.5127743 2.9314852 2.6066895 -0.6987293 1.3506274 -2.9371176 -3.5008664 -3.75703 -1.8707552 0.98554975 -0.10030199 -0.648291 0.500394 -3.5213835 1.8095583 1.0930891 1.2958499 -0.05100155 1.8043151 1.8060187 1.1872122 -1.7239053 -0.21854095 -2.392382 -1.9987336 -4.5581717 4.2307115 4.102183 5.850552 0.87015563 -4.1256924 -0.85222465 1.6558231 -0.44841826 -1.3186225 -2.040242 0.4417177 4.309849 -0.47746116 -0.8216687 -3.058125 -1.6216259 1.7365054 0.3479743 1.5744972 3.2954926 -3.0956528 -3.4758267 0.6856755 -2.2204316 -1.7104477 -3.9687617 -0.61319625 2.3517196 0.19235915 0.79159313 -4.4260073 0.90306854 2.3218527 -5.5669312 -0.90542006 -2.2703393 -1.9033793 4.089868 0.16608557 3.7372978 -0.031353228 -0.3003048 3.9905932 2.2731352 -2.4863372 -3.6363811 -2.873956 4.0408163 -2.760696 4.1713963 2.6090405 0.7480253 1.9667332 3.9458885 -0.62006015 -3.2340007 3.0331838 1.8459315 0.8258746 0.6257141 -2.5162776 2.372819 2.1783242 -1.4452643 -0.15246788 -0.3623017 0.8312755 8.175969 -2.411742 -2.930117 3.932379 -3.085195 0.58243096 5.7938986 -3.48461 -3.3385015 -0.3823502 -1.5465875 1.2993226 2.8248296 0.5370766 0.9874481 -3.1165402 -1.1925952 -1.2554479 -3.36903 0.60993725 3.7095318 -4.506612 7.256512 3.193912 -3.6341958 -1.2722667 1.6867222 -0.22109771 3.598493 0.36957043 2.6280544 -1.0811416 4.5589633 1.20162 -1.072741 -1.3624187 4.1264076 1.5500522 -2.3472013 -1.5771538 2.2250829 1.6621186 -4.5300756 1.7788938 1.1828145 0.85155475 5.862796 1.1192236 1.3922215 -0.5599499 -3.6403682 -1.3702536 3.320021 -0.6677146 0.09707104 -1.9779247 -1.4790362 -6.680288 2.7914515 3.6149952 1.7002056 1.8066219 1.1491776 -1.157897 4.8914833 3.870696 -3.0898771 4.5209045 0.58191544 1.7761511 3.6545715 1.6164368 -1.6886253 2.4642408 -0.61580145 -0.71061176 1.5151453 -6.6843534 -4.2969294 0.19247368 -5.0627494 -0.89893264 3.485443 -1.1501286 0.8565128 -1.4296739 1.7993355 7.8022795 -0.042962804 -0.5049501 -0.9257128 1.1181341 -0.06510065 0.24996293 0.0078061167 -0.6683502 1.7261851 -3.3697934 -1.9312454 0.69901943 -2.6581657 -2.2415824 4.470547 -1.1697942 -2.5706916 0.7000424 0.58431476 3.240092 3.3934166 0.49069127 -2.600633 1.4809687 0.86912745 -2.8201702 0.3159833 -3.9177194 0.19551276 -1.9418957 -2.1830673 2.5230427 -2.198034 -2.3572316 -1.3859065 2.3474276 0.59668756 3.4347808 -0.38317043 -0.28586987 1.8889577 5.7679076 6.261995 -3.8346622 3.3634763 2.1316767 1.7963145 -0.87488914 -4.8333645 -4.7855983 -2.9885185 4.44259 4.796408 -3.6289828 4.3345942 -0.25863355 2.6265922 -0.49150544 4.66844 -1.2051839 4.905325 -2.8296661 0.89944386 -2.7482605 -0.15264575 1.2471124 1.8371134 2.2535515	Asulam(1-) is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is a conjugate base of an asulam.
121232710	4.0410914 28.587193 4.9123797 -25.789562 -6.199698 -42.240974 -4.554266 18.389105 9.135998 28.287542 26.457045 -21.180445 2.5603237 15.512663 15.931125 -24.751183 17.044607 -7.0139613 -68.64385 4.9207816 -16.37106 -39.41103 -30.826927 -33.97763 -28.978834 1.9840217 11.160556 54.053425 -15.703106 -29.973267 -1.9269631 -6.662545 6.3942184 21.451258 53.731163 16.241133 -6.304006 33.527603 1.2297235 0.25520217 -5.161978 -2.9692492 -5.755552 -24.660023 -31.827517 10.761215 3.1134546 14.43017 -7.2744236 36.902744 40.45688 -13.597847 40.00328 26.74979 42.65296 -14.58344 -11.629214 5.038615 -16.320581 -25.964365 21.668566 -31.220228 10.389462 40.487064 -17.70273 11.327659 19.442598 -7.8381553 26.853714 -10.220769 14.065547 21.663254 -50.751522 14.364773 -11.160066 -3.0737662 -47.323772 23.857244 11.473442 -5.2275705 -32.040585 -13.166208 -16.184288 13.246615 11.2684555 -4.320406 24.826393 6.2972097 37.513992 -11.9854765 -6.473661 10.282223 25.928432 7.215058 -10.482282 -3.4106684 35.23171 1.3074502 16.065128 -5.632902 29.759336 4.3477283 -40.441418 -14.781625 -8.148579 11.778955 -4.3387623 -6.0653405 20.286018 27.94932 -26.650885 9.143375 -29.721275 -5.211668 19.267855 -17.774542 -22.140186 12.841697 32.935818 41.6663 44.48583 8.721701 -7.038432 7.1998115 18.673363 -73.84077 54.622757 44.896862 -18.870209 41.629513 20.870955 1.7378414 -46.849243 43.265984 58.55671 -1.6162548 10.169576 5.350535 78.60451 43.130287 -28.230896 -3.3101628 -1.4482331 29.075258 56.51523 -78.26046 -12.995612 45.48188 -58.875553 8.817245 3.2465956 8.373531 -60.48008 19.210146 11.041538 5.7152643 45.057877 56.199726 75.49157 -23.907621 -65.89475 12.620896 -28.557314 -27.684584 21.62187 -11.547241 48.3143 37.837456 -43.464855 10.856322 27.831688 49.099148 10.346159 2.542564 -23.012228 -12.922696 62.361748 44.78172 -13.905498 -24.345839 -14.232155 6.5597734 -35.488453 -2.0938206 25.036116 5.254331 -5.434951 -7.513582 9.230572 6.506525 13.4656315 50.271446 15.542976 -3.028857 -0.57805586 13.569471 24.083971 3.477212 3.1016202 14.696446 -12.635227 -4.5225916 24.844257 39.20948 9.896999 -4.3400965 3.9931087 -8.469004 11.480173 19.579557 -14.377806 1.8046364 -10.909336 -28.044083 -2.2011104 5.8737535 2.2961924 -0.03773831 41.166485 -11.840448 -7.608913 23.64477 -22.363596 27.413193 -45.412457 -1.3265785 -25.417412 12.004804 1.4852186 16.73165 2.9158752 16.012512 -11.5876045 -18.376656 9.541816 3.2453449 33.51441 -18.417137 -33.57236 -30.193853 -2.7449057 9.929498 2.6415477 -22.513124 15.719907 12.65697 -0.49216545 -9.389917 -10.842342 22.274853 15.845771 3.6733148 -1.9458411 8.730278 13.462546 4.441369 15.107586 -42.703278 -17.723671 -1.9849495 -9.567201 -37.22572 -3.9777515 -6.0526814 14.101705 8.823831 18.815681 16.091352 29.629978 -16.950035 -11.996351 -0.88754773 18.364817 2.1793678 31.064293 47.486538 -4.6846104 -19.499403 23.731737 12.518366 -19.444359 16.198074 -20.516792 -5.6505785 37.470795 -19.07915 -8.698876 -14.054084 43.46223 20.87424 36.335922 0.9362281 41.267944 -2.6938088 9.643744 -40.33547 -6.688175 11.731899 21.553741 17.276642	4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate polyanion is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate functions of 4-O-({poly[(2R)-2-glucosyl-1-glycerylphosphonato]}-[2R]-1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.
137	0.06196964 1.4651812 -0.5716399 -1.7164631 0.124056935 -2.8554544 -0.2642363 2.3931735 -0.9602868 1.0695757 0.38791934 -2.609681 0.0052461624 -1.6549512 -1.4462962 -1.8208742 1.4178722 0.039152075 -3.2169402 1.4905791 -1.4230112 -3.048682 -1.5575467 -3.3090248 -0.26728916 1.7303734 1.0044544 2.2708411 -1.6504037 -3.0479198 -1.0280645 -1.8499937 1.2417451 3.145176 0.9238334 1.978103 -0.7231628 3.6029387 0.33312756 3.7365704 -1.4873118 0.10503958 0.37636855 -0.59232974 -4.3435893 0.68604434 -0.46394217 1.1500341 -1.2276374 2.1111987 0.9095828 0.67259544 1.1026373 2.5333612 0.7480109 -0.03314067 1.1434588 -0.70401835 0.21261376 -1.465111 -0.29648715 -2.058534 2.3101456 2.4789453 -1.9115311 0.3837852 1.2481234 1.0231036 1.1811243 0.5418514 1.3331388 2.5849967 -2.497486 0.3780295 -0.9023223 -1.195381 -1.9745911 0.8596737 0.9902888 2.1724074 -2.100653 -2.5293443 -0.87565506 2.2623386 1.3808677 -1.0783609 -0.46433035 2.1859043 2.5264175 -0.985694 -0.9566374 1.7979898 0.20181923 2.2219934 -0.7929803 0.14725178 0.73300755 -1.1365258 -0.45581475 0.3289675 0.9953149 0.0017388165 -1.9028424 -1.7328413 -1.6222986 0.050597683 -0.84300464 -1.1651921 0.58606505 2.2177043 -1.4284155 -0.038888324 -2.9488127 -0.055908635 0.3352401 -0.7050951 1.2363878 1.4819849 0.13538647 2.6841166 1.5587139 0.36791533 -2.2274053 -0.8127179 0.41390562 -2.5854857 3.0863261 2.7018545 -0.5055412 1.5564109 3.048383 -0.6574906 -1.7765043 1.8755016 2.7552702 -0.15911463 -0.25107816 0.7625597 6.111618 1.3980987 -0.661269 0.03737974 -0.0070918407 2.7745533 3.070999 -4.985311 -2.2268152 3.353466 -2.7643814 1.2991186 1.2818346 0.41658843 -2.5158625 0.21838206 -0.8817099 1.2512592 3.930812 2.6945653 4.1267014 -1.3950694 -4.9645615 0.42666897 -1.565198 -2.2088766 0.93610656 -2.350736 3.8591561 2.110344 -2.2218611 1.2022231 0.59104687 1.342408 1.7896698 0.4373885 -0.11173363 -0.6689063 4.7200503 2.671637 -2.958396 -3.305111 2.2207446 -1.196007 -2.796456 0.5346274 3.5675263 1.9450756 -1.8187814 0.34661454 0.34574413 2.1065152 3.7705724 3.0110774 0.7290904 -1.1977175 -1.7186514 0.63275456 1.7702523 2.2352185 1.0013827 -1.0811297 -3.3844495 -0.97069585 1.5780815 2.3241525 -0.22345388 -1.2434514 0.7349896 1.3319709 1.0341188 1.7069532 -0.0019451231 0.83499503 0.62033063 -2.2191947 2.1479402 -0.29699138 -2.9464316 -2.1927044 2.2926948 -0.016561583 -0.2962572 2.9871345 -2.5681422 2.6472178 -4.642145 0.45647863 -1.1781303 1.9119518 -2.3299422 0.9138165 0.51742035 0.7439616 -2.9700754 -1.9706657 0.49204266 1.7787322 3.367311 -0.0427984 -1.4214929 -0.46500605 0.4620125 0.64579165 -0.66736674 0.6396624 0.8964058 -2.3822021 0.29443526 0.22442393 -1.2634788 0.69448495 3.3805385 0.47511107 -1.7880324 0.19416131 -0.31860495 -0.33961585 3.0563872 -2.070538 -0.24341556 -1.8578507 0.8229151 -3.4131663 0.025059687 -0.32003918 1.2249484 0.25110424 1.6095003 -0.77377164 1.5876793 -2.050229 -1.8758385 1.4044425 3.0551417 1.8085678 1.4918332 1.7970579 -1.5165786 -1.2071338 -1.3008678 -0.2872445 -2.1864014 0.41257572 1.0761639 -1.3170301 1.6805933 -0.8445916 0.60344034 0.030992093 2.194855 -0.67525995 4.2543373 -0.94417256 2.241605 -0.5818267 0.09753883 -3.3269136 1.246327 0.0107621625 2.1002169 2.4590118	5-aminolevulinic acid is the simplest delta-amino acid in which the hydrogens at the gamma position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compound which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the face or scalp. It has a role as a photosensitizing agent, an antineoplastic agent, a dermatologic drug, a prodrug, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a delta-amino acid and a 4-oxo monocarboxylic acid. It derives from a 4-oxopentanoic acid. It is a conjugate base of a 5-ammoniolevulinic acid. It is a conjugate acid of a 5-aminolevulinate. It is a tautomer of a 5-ammoniolevulinate.
10072611	3.9769237 7.7922096 3.034712 -5.1883082 4.7044706 -7.1712675 -3.1670537 5.023817 -3.2979505 3.733354 9.627312 -7.072382 2.1619873 1.927937 -0.5703316 -5.8161836 -0.4492244 3.6419475 -13.774451 1.9455001 -5.7067795 -6.6104345 -0.8336387 -7.7985897 -6.3374166 4.85759 -1.104298 10.110056 -6.1652274 -9.685891 -0.6210669 -6.0773077 -3.2009523 5.661716 8.376888 6.2005625 -2.497601 14.498621 -0.0814296 5.6749973 -4.84023 -4.094812 -2.9761975 -6.155062 -11.754663 1.4992138 2.5047965 1.1841778 -0.19728051 2.8959994 10.165911 0.52982354 6.9572353 2.8259966 8.010129 -6.449596 1.901064 -2.3458397 -4.2064953 -5.0489955 -0.23436026 -9.99793 4.3302236 11.122919 2.2450325 2.9957454 2.528719 -3.1834245 7.094191 -1.8464527 -0.47571462 2.626351 -8.124824 5.6129484 -1.28465 1.9945564 -8.110924 5.8011928 1.9786294 5.2589765 -4.8686404 -1.8410206 -1.5682139 5.003169 1.0740998 -0.6248663 6.2486725 5.8780293 12.648601 -4.428641 -0.75476974 4.1862373 5.8819494 -0.94390607 -3.0978703 2.3301926 7.7579374 -1.048913 7.001252 4.6306086 6.0911922 3.8385546 -3.412617 -1.1290987 -11.655134 1.8532687 1.5569301 -5.316722 3.1861763 12.0652275 -6.9438057 -0.21725789 -10.631912 -1.3429482 4.9784436 6.5148764 -2.417659 3.0349073 5.410158 5.523658 12.036074 0.323515 -8.063281 -0.5670052 4.310786 -19.851498 13.090778 14.030538 2.2890165 10.389525 10.1363535 -5.022837 -7.159742 6.5458717 8.984924 1.9694792 4.3568006 3.1073053 15.638841 3.7853434 -5.7633443 0.9633727 -1.6012824 4.0301147 13.992043 -14.629121 -0.76473576 12.686092 -8.77229 2.2225542 4.7435637 1.7638214 -12.214317 1.1552998 -4.3409534 4.8981934 6.076473 12.253922 16.762308 -3.122286 -10.966105 4.6579223 -8.029787 -7.719276 8.616523 -3.287033 8.117641 9.76803 -7.8010874 7.772777 9.473629 12.761103 0.40764943 2.9212298 -2.3999288 -1.2896996 18.447128 6.3568897 -7.711404 -11.604514 1.9148618 2.1952069 -6.568583 -2.7968097 6.9070525 3.4275837 -4.5825415 3.438774 2.5411537 5.878002 5.9637985 15.52823 0.21839064 -1.8653594 -0.43844447 -1.3128107 2.830124 6.367032 1.3471098 1.7486966 -8.618453 -2.3683145 3.4400887 4.8804684 4.2147164 -1.0194951 1.0683594 0.37920463 2.5819914 5.392827 -5.1966157 -2.349966 1.8689137 -6.2582035 -2.572238 2.6438708 -4.2955637 0.91158605 12.140327 -1.2427806 -3.3466601 5.7633214 -6.5469847 4.1934776 -15.506843 -1.3759805 -5.628388 1.0570054 -3.1041253 3.235917 5.113608 5.4716253 -4.9578357 -8.2748165 4.270652 1.816904 12.796608 -1.6994369 -6.834533 -0.88593656 0.5183984 1.034836 4.0724006 -4.435203 5.1383004 0.10501883 1.2184422 -0.04496665 -1.4822445 5.1541696 3.9078622 3.1313653 0.8659045 -0.99230766 1.7585237 -0.9120239 5.1074114 -6.6384664 -4.4479647 -4.532419 5.1505356 -5.6539574 -0.4110202 -6.559912 10.671416 0.007213056 0.21223602 -4.4406147 6.853658 -4.1764836 -4.06467 -1.1614767 6.4720535 1.6784078 6.7601347 10.863241 -2.6592655 -7.2944303 5.5304303 -2.5238876 -1.0810827 -2.6784143 -5.0650973 -0.17951992 8.423882 2.5704603 4.611071 -5.188731 4.5633745 1.3477904 11.112132 3.9970021 8.20587 -4.593463 6.787886 -9.281474 -2.205319 4.0547576 4.4696407 6.8331685	1,2-dihexanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has a role as a surfactant. It derives from a hexanoic acid.
105089	-0.84310824 1.6121849 -0.9585327 -1.9718165 0.4321812 -1.549557 -0.4015419 1.5469314 -1.7728422 -0.09302631 1.9720794 -2.7557561 0.5794255 -1.0968437 -0.7391814 -0.9716546 -0.98179615 -0.73338854 -4.4632444 2.1310744 -2.1657374 -3.0450714 -1.4558039 -2.226789 -1.1603262 1.0766891 1.0299197 0.27921999 -1.3804325 -3.1159484 0.8052403 -0.94308573 0.7907356 2.9019456 1.2860427 2.677341 -0.61965495 2.283206 0.52675354 2.0237825 -1.5288286 0.37531722 -1.3017064 -0.7867509 -2.0662053 0.26842242 0.22640854 0.52761364 -0.9413146 2.8702579 1.877842 0.9221215 -0.11175518 0.88804924 1.3499393 0.20431122 1.5695648 0.9492082 -0.078764 -1.6839898 -0.3908154 -1.2195108 3.0962768 2.7159808 -1.7486624 1.6551603 1.5263704 0.77844167 -0.44440907 1.0579135 0.8918139 2.2207875 -2.6929817 0.16575728 -1.5997604 -0.0113444775 -1.0992421 0.4215578 0.52187026 3.1378248 -2.5797694 -1.0210978 -0.5098178 2.3332024 1.5898204 -2.2016282 -0.40134886 1.0663054 2.2984917 0.37493545 -1.2273977 -0.082302764 -0.26241952 2.423002 0.22338901 1.4957013 0.4703346 -0.4171091 -0.9720549 0.9134384 1.9844176 -0.09015401 -1.3073821 -1.2235653 -0.46809304 -1.0443097 -0.79898006 -0.2798069 -0.52089316 0.75930554 -1.0226771 -2.0164323 -2.5008492 -0.010958299 0.71945715 -0.8577986 1.5989436 1.7444913 0.026285619 1.9250654 0.061588354 0.017143415 -2.0447555 -0.44112444 0.591529 -1.6478753 3.026143 2.1719837 -0.8753968 0.58518434 2.8351715 0.19084938 -1.8530293 2.3364139 2.0744123 -0.662288 -1.6261398 -0.0020145476 4.816546 0.21109042 -0.6682675 -0.54910326 0.18494077 1.371184 3.359378 -4.2397246 -1.8311583 2.6681323 -2.163687 1.0357156 0.8911828 -0.12526485 -2.4609208 1.6425686 0.11922206 0.7126652 3.095468 1.5708983 1.4674877 -1.2514644 -2.115816 -0.28783727 -1.3949755 -1.9938546 1.3757223 -1.7403697 3.6748407 2.2732732 -0.7151507 -0.6503295 -0.6659028 1.118415 1.7324765 -0.5672569 -0.28062624 -0.3879258 4.3935075 2.1064546 -3.1703603 -3.6871548 1.4752792 -1.409467 -2.1948555 0.6706305 2.4252138 1.4832115 -0.68175703 -0.59391636 1.2113603 0.9594093 2.026082 1.9516606 0.83230925 -1.7423329 -0.40285015 0.72943366 0.41184923 0.94354105 1.1665504 -1.2117279 -1.8487374 -0.7211422 0.8951975 0.99244523 -0.70692945 -0.90615445 0.8715293 0.563382 1.2652204 1.093958 0.56758976 0.9183052 0.10904903 -0.16289458 1.3515667 1.0038059 -1.9601281 0.54539716 1.6509047 0.17491221 -0.22400111 0.4215566 -1.6366332 1.5178568 -3.7042425 0.054201186 -1.0300298 0.7982419 -2.0391233 1.9630612 -0.947465 2.4809651 -2.4094386 -1.3249288 0.84934866 0.48556244 1.0416926 -0.19102412 0.049785137 -0.6646178 0.7408626 1.0679519 0.9779265 -0.6294204 0.6823164 -1.3511862 -1.1329226 -0.84068763 -1.1032546 1.1973766 1.8822931 1.4379673 0.012845814 1.1789005 -1.8444878 0.038020365 2.054503 -2.5768855 0.7631344 0.3741757 0.14809975 -1.738747 -0.4680863 -0.89898074 0.6405457 0.7030849 2.6874845 0.6255542 2.4268968 -0.70595264 -0.83561844 -0.18261142 0.69211906 0.97829896 2.384947 -0.8246276 -0.1760329 -0.21564017 0.053874977 -0.38081986 -2.4715583 -1.5054146 0.116456024 0.90602267 3.4692707 -1.1037426 0.63698894 1.335845 2.0404668 -0.6170797 3.8280008 -1.6350554 2.2196517 -1.6804302 -1.0794148 -3.1612244 -0.1477074 0.8479036 1.3751678 1.6183441	L-BMAA is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimer's disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. It has a role as a neurotoxin and a bacterial metabolite. It is a secondary amino compound, a non-proteinogenic L-alpha-amino acid, a L-alanine derivative and a diamino acid.
86313782	5.3577027 9.107249 1.6430789 -6.364405 -3.2522304 -6.584166 -7.4212914 1.5855216 -10.470057 7.386774 13.121664 -6.1365905 5.0034046 2.7038805 1.7215381 -4.5655146 5.581324 5.023397 -12.2157345 3.5898237 -2.0605674 -2.9727588 -0.39544523 -8.817393 -6.067052 4.8533936 4.4287834 11.797581 -4.9976726 -6.5299497 -0.9019761 -6.415008 -4.751941 4.5242577 14.398246 7.2325926 0.70204484 7.385267 -0.025188297 5.674176 2.111243 -8.570643 -1.2883835 -0.30515748 -7.6553545 4.024858 -0.43721113 1.1424787 -3.578365 2.8288796 8.786604 6.0349007 6.7892914 6.396776 1.3328013 -4.4848814 -1.674543 1.1252553 0.5245894 -4.5969863 1.1956866 -8.777211 -1.3469847 10.599929 2.560663 0.9657875 3.2995193 -0.22436845 4.7098627 -10.577917 5.751017 -1.1246343 -5.3932843 -0.16299964 -2.3497396 3.4468918 -4.453446 7.6159644 3.955626 3.5221868 -3.8022 0.6341049 2.4172795 10.70051 2.149504 -1.9534184 -3.317619 -0.68265915 9.218789 -6.7071023 2.4259248 2.791269 7.046929 -2.7414167 -2.6692705 1.0162773 -1.3443142 1.1320832 -0.5109462 2.8722157 4.554678 -0.21704684 -5.8115034 -2.5083537 -6.802709 5.6431904 -2.0196247 1.5454338 4.338602 5.913151 -5.051364 -0.5756273 -11.490156 -5.191544 -0.8699845 1.9702357 -7.8251276 7.79488 6.3810678 9.272889 14.023606 -0.8427099 4.3054485 1.6559912 9.128183 -17.41952 8.982691 12.568459 -5.2577295 8.821216 9.739275 -6.7157946 -4.520179 2.1928291 7.876257 -5.469228 3.0391612 -0.97751087 11.446008 3.8661737 -1.8285427 0.26564896 3.10708 5.1998725 8.211939 -14.464424 -3.207553 8.39358 -6.0265036 -1.5620723 -2.2748108 -2.2656603 -10.57186 2.173167 -0.68494636 -0.49825466 -0.97547984 8.046183 12.89172 -2.8628855 -10.671071 7.288211 0.38484973 -5.202404 9.363746 0.2508262 2.2756333 9.975101 -3.0835693 5.1459594 -1.6060331 8.238398 -0.99941874 3.6349401 -1.3516752 3.2081468 11.078119 3.1681266 -5.0690255 -5.427169 1.917057 2.7121198 -6.4293985 -0.4147628 6.685219 1.8648213 -5.261925 -1.757102 3.971015 7.057032 2.923798 10.912017 1.3904243 -2.4793577 3.2921758 6.327979 7.5196533 3.2917783 5.852234 2.0174286 1.3539102 2.214774 1.9009317 -0.33014786 3.3476532 -4.4735494 1.3743331 -5.665928 4.4482145 -2.5648546 -2.6580687 2.8641257 7.4165206 -8.132494 4.880778 -4.3858304 1.699715 -8.356358 4.726706 -3.7893171 -3.1712854 8.851563 -5.569995 3.772415 -15.107009 4.9108806 -7.634134 -1.2253397 -4.3352146 5.4097114 4.6521583 1.9982693 0.36498043 -4.917133 4.50548 -1.4510099 8.251163 -4.386835 -7.4714794 -7.753227 -2.9885716 -1.132357 1.845083 -3.986733 0.6527494 5.4678392 -3.6261673 1.0384086 -4.626064 11.057064 8.871508 2.462169 -0.7611031 2.2575526 3.5432076 -6.1566277 9.9885845 -1.101415 -8.778041 -5.77885 6.070106 -4.8830853 -3.6555276 -4.135398 1.936362 3.8073428 8.344521 -3.0793598 8.870809 -2.1382911 -4.2175603 -1.858554 0.45531327 2.4023077 -1.382244 11.682145 0.90049005 3.1938322 6.8228383 -4.8176785 -7.7636037 7.260037 -4.155589 3.2449076 7.6972146 7.619175 1.3636217 -4.093687 6.9058366 7.0327253 5.956674 2.5589764 4.556152 -1.8660653 2.596138 -0.7876022 0.89879 1.8941426 1.5886946 1.3819695	18(R)-HEPE(1-) is an icosanoid anion that is the conjugate base of 18(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a long-chain fatty acid anion and a HEPE(1-). It is a conjugate base of a 18(R)-HEPE. It is an enantiomer of a 18(S)-HEPE(1-).
91819764	0.6571787 5.062659 -4.1302123 0.9857371 -6.0264363 -5.7799463 -4.4206343 -0.046123542 1.1653426 6.9431014 1.951435 -4.6201015 0.43099844 7.729735 1.8247099 -0.5739882 7.283839 -0.29204792 -11.912417 5.326453 -4.5359707 -7.8257914 -5.1318774 -3.2013621 -6.5784216 1.0501468 0.8943454 9.725615 -1.6186641 -6.295697 -1.0905894 -0.6686239 0.48034573 7.3020544 11.149914 1.3684784 -2.035803 2.9684696 -1.6434761 -0.7108258 -1.5388906 2.5136254 5.0751543 -2.1707754 -2.700014 -3.1868105 1.9134861 0.25079456 0.6878909 4.36397 6.5150046 -3.3782563 5.586853 0.7989762 1.8048325 2.8994951 -2.6373866 0.5649179 -1.9135679 -1.8759364 2.7665136 -2.329338 -2.3221521 8.157985 -4.0918903 -0.5537264 4.1280556 7.118403 2.3203037 -4.3685937 -0.59837294 6.3827734 -7.2165995 -2.2673845 1.8463763 -5.388978 -5.790604 8.630578 3.789738 5.37291 -2.828514 -2.6479266 1.7478355 7.9753113 2.3940141 -5.2709246 3.2056155 -3.5625198 9.51907 -6.133056 1.79369 -1.3840687 1.7948254 1.3308895 -3.7141595 3.4742897 -0.4830963 -0.29139626 -2.8006759 -2.8198938 2.2535343 -7.0606723 -9.396999 -0.6995466 8.4210615 3.0124018 -1.6632291 -3.858028 -4.0598464 6.9505496 -4.8371816 -1.0534835 -0.96286535 -3.6211681 6.3660297 -4.367612 -0.11759407 1.0099174 5.439904 6.2688627 2.7246442 -0.18233818 -4.1186576 -1.7976574 6.847216 -11.364579 12.0854435 3.5705168 -4.12889 8.007703 6.0345263 -0.39783388 -8.678321 4.701568 11.4169 1.5081677 5.3102975 2.9167356 6.887089 8.59235 -2.037757 -0.7429555 -0.93472856 5.423335 7.568602 -4.0306125 -5.3543787 7.489976 -6.1622815 -0.05088921 -0.013600171 -1.970378 -11.801207 2.5945034 1.7222502 -2.3887014 8.040624 4.568102 5.1789026 -5.903605 -7.400739 3.2900102 -6.3314524 -1.9126579 -1.8340907 -4.327203 11.839003 7.0770335 -7.130844 -2.9878259 -2.445422 6.1912155 3.255212 -0.34085304 -1.751246 -3.2725735 2.5303774 7.07777 -0.014951624 3.0185604 -0.42992586 1.718833 -6.7302227 -2.7193346 3.5612135 -4.065857 -5.3148065 1.0097122 3.5777884 1.2048678 6.3547535 6.6461935 2.8359053 -2.1379533 1.228726 3.2413173 6.794306 -0.5599799 1.9950796 4.475481 3.1898851 -2.9782634 4.13787 7.3111434 2.0528193 2.4631808 2.3960397 -5.4926324 2.1906452 2.8480492 2.10338 3.0369048 1.3887055 -4.327782 5.067996 2.0755365 0.35398385 -1.645097 -1.3008469 -1.6670787 3.140659 -6.54933 -2.2977765 1.0563384 -5.274529 -4.5238757 -3.2567039 -1.8139483 -0.7921467 1.6182775 1.7534591 2.7224848 4.503601 -1.2604102 -0.94421935 -0.44331166 3.0910742 -0.36737233 -2.7126145 -6.098247 -3.356786 -4.790459 -3.862966 1.0673712 -3.2460158 -2.6808677 -0.17212527 0.8996823 -4.548047 -3.818733 6.315215 2.5917234 -1.9701478 3.9191296 1.5938894 3.9946198 6.735285 -6.189903 -1.5322521 -0.922089 -4.7960277 -2.00345 -7.6852307 -1.8716441 -7.1983976 -2.0134296 3.7985783 -1.8883599 4.686799 1.3961284 -0.8215078 -2.3517861 -2.6526666 3.653178 4.889737 -1.8393415 0.7682289 0.85462105 -0.97417694 -5.886149 -9.727967 -1.8037343 -1.8440653 3.300232 2.6325066 -5.6148686 -7.415403 0.6428051 8.117171 5.149373 0.04969448 -3.3919952 9.995946 -1.2364559 -0.7792931 -7.171592 3.955237 -1.8290992 0.66793007 4.250374	Trichosetin is a member of the class of octahydronaphthalenes that is (2R,4aS,5R,6R,8aS)-2,5-dimethyl-6-[(1E)-prop-1-en-1-yl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene in which the hydrogen at position 5 has been replaced by a (Z)-hydroxy[(5S)-5-(hydroxymethyl)-2,4-dioxopyrrolidin-3-ylidene]methyl group. Produced by the dual culture of Trichoderma harzianum and Catharanthus roseus callus, it exhibits significant antimicrobial activity against Gram-positive bacteria such as Staphylococcus aureus and Bacillus subtilis. It has a role as a phytotoxin and an antibacterial agent. It is a member of tetramic acids, an enol, a primary alcohol and a member of octahydronaphthalenes. It is a conjugate acid of a trichosetin(1-).
45266566	7.82199 20.659666 5.9192395 -7.8844113 6.2984533 -24.716583 -6.7950807 16.121122 4.990609 13.648732 17.024117 -12.648502 -2.3023775 8.510004 7.1425037 -11.512497 6.3244495 -1.8947086 -31.226904 13.063882 -21.573027 -18.33602 -19.201351 -15.344908 -16.233646 5.729439 3.674626 16.351194 -8.099568 -15.992617 -2.0188298 -1.686754 3.2305372 14.97456 17.710907 8.234383 5.3162403 17.396477 -0.08297924 4.552599 -14.208837 1.9731841 -2.5348344 -8.248504 -14.48993 0.25593635 10.562168 -2.3706582 -4.753454 6.902728 23.670118 -1.8497475 13.7718725 9.682913 17.35291 -4.409156 1.6773653 -4.353827 -10.954203 -10.4633465 6.150451 -10.345451 8.275099 10.944636 -3.8648481 0.7272619 7.7655354 1.9330336 4.753077 3.0787182 0.028020084 8.114903 -18.41002 6.821264 -2.9373217 1.2858765 -19.234838 7.5711856 6.318949 7.2723446 -7.2909875 -11.8333645 -0.8190995 5.6763997 2.2074172 -2.8194132 12.222238 8.251747 15.162751 -7.498189 -5.181772 -3.0677316 4.8786683 4.064388 -7.7908616 0.5092064 14.574547 -1.5733771 3.6013424 2.1159241 7.2284474 6.287095 -10.447445 -2.2225575 -0.19105133 -3.8225431 1.0786682 -4.724479 7.894601 18.964132 -17.729473 -6.208522 -11.546861 -2.1146822 17.087831 -1.2738128 -2.0384872 -1.0518777 13.252798 12.50848 17.765156 -4.295414 -24.741676 -1.5069245 12.772428 -22.87662 27.791185 14.976094 -1.3488098 19.450209 12.113577 1.4822181 -17.243692 19.33384 24.46192 3.3310995 6.6519504 -2.5328922 23.359564 16.410137 -0.050911974 -7.0255036 3.6379006 17.055899 27.94628 -21.022831 -2.820927 24.930891 -22.044594 2.2236507 16.94098 0.4608356 -23.086292 0.86501527 -5.017234 3.921133 17.608297 18.114037 19.735502 -12.433094 -12.317855 2.0223298 -19.878952 -10.832911 9.872711 -12.881642 28.580332 11.462857 -19.089914 -3.1530385 5.979477 9.651701 12.878104 -7.4081116 2.4439332 -8.030124 22.066063 9.561775 1.3858564 -4.2346606 3.6154435 -0.84402096 -8.264285 -3.6100626 10.208882 0.20759594 -4.001633 -2.1846063 2.1878548 -1.581174 15.26489 9.103497 2.5211668 -2.414638 -9.381315 2.8089952 3.8873992 -4.500138 -4.565623 -2.490789 -9.384403 -13.3639 10.273533 19.072556 1.7023258 4.7388883 3.5537632 -2.5766695 14.629414 14.847882 2.2903662 4.105525 -0.74916124 4.7699604 0.27737787 11.114374 -4.377428 8.4498415 11.087508 -0.5710436 -1.4006636 -11.612959 -9.81315 4.966713 -15.610422 -10.8644905 0.030671239 -0.84537876 2.0262127 -4.198222 -1.3691195 15.162604 -4.032481 -6.0132103 0.4241988 1.5488067 15.112291 -4.232364 -0.1705154 -5.054833 8.583104 -1.2552332 -3.6121361 -6.6148243 11.878838 -2.568552 4.24916 -5.2503715 -4.3048787 -1.1514525 13.522694 9.085139 7.2075324 -1.9926353 -4.286571 9.012505 4.635235 -19.527225 -3.512052 -5.396024 -1.9187659 -7.8116546 -3.0582426 -1.1103411 4.158763 -4.793556 2.961431 5.26366 8.519639 -3.588338 1.0727262 6.296483 15.021552 0.8148271 25.161884 1.7268307 1.2612011 -11.501742 -0.65941507 4.600414 1.1142988 -9.003949 -9.766056 2.8196719 13.326666 -10.373665 0.6407738 -7.5192614 8.5208645 -5.49057 16.61203 1.3178171 15.81056 -6.355497 4.375427 -16.853502 -3.4849083 8.929863 4.9614096 8.426229	2-furoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-furoyl-CoA.
42640299	1.773739 2.8505645 -2.1403296 -0.41519886 -3.9229438 -2.4931502 -5.607056 2.1236825 -0.5080714 4.2965946 3.21949 -1.8251883 0.94611007 13.236521 2.765471 0.09379095 11.727992 0.6226541 -8.441792 5.022656 -5.045124 -1.6281611 -2.9353123 -5.8000093 -4.761347 -2.832728 0.7612314 10.832386 -2.846808 -1.5937587 -0.14743386 0.1769996 3.584117 6.5556674 6.942353 0.8799973 3.7047534 2.6723495 -3.7166364 -2.0771072 -0.37439498 1.3175917 3.195116 -3.6798584 0.5008055 -3.7469382 5.724719 -2.9899595 2.074777 3.6584873 4.7615085 -4.396797 4.7169013 0.8446898 -0.19427457 3.1226742 -3.447487 -1.6434256 -4.5041785 -0.571012 0.9132983 0.17238761 -2.3179388 8.426772 -0.92716235 -1.5105522 -1.5837673 3.2377768 2.1356473 -1.0051458 -1.0385222 5.114833 -4.7915263 0.3133467 1.1433986 -1.6860678 -7.47426 7.9588876 7.7171264 6.377616 -1.4751046 -0.23909862 2.2036119 5.979435 -0.6162971 -4.211128 3.00054 -4.362538 8.324968 -4.982879 -1.7011923 -1.5010285 0.79525644 2.1952019 -2.1396475 3.9975362 -2.0418785 1.5468107 -1.5780339 -0.13900633 1.4974773 -5.7686987 -5.4737716 -0.6600222 5.4708376 2.8336043 -0.9356699 -3.8705063 -1.4352871 5.2345786 -2.548337 -4.0990577 -2.8862436 -4.286832 6.1254654 -7.184215 1.7103243 1.1774714 5.425999 5.7682476 1.0222101 0.57385916 -2.8447716 -0.7699094 6.825597 -8.736272 7.9982266 2.5853338 -2.4426377 5.869145 3.602596 -2.4371147 -11.090922 4.2152796 8.871638 2.3358896 0.30952886 0.23832147 3.5879607 8.351808 -5.268837 -2.677788 1.2436831 5.1772594 6.703327 -3.4491544 -3.6942892 4.733422 -8.433599 3.7317007 1.7215239 -1.9444497 -13.236442 3.542162 -0.055620715 -2.5518448 2.6419673 3.2744522 3.7746315 -6.687539 -4.7646046 2.4283369 -5.8831277 -4.095479 -2.6140578 -1.9761992 8.043828 7.139816 -3.4100342 -3.866102 -2.067378 3.4506805 2.961321 -1.9236304 1.2718239 -3.868994 2.5610933 4.88716 -1.562496 3.9160554 6.0750976 -1.417104 -2.6424415 -0.90209234 5.4156547 -6.685317 -6.3148484 1.2582257 -0.16454408 1.3511779 7.1656966 0.9644855 -0.08646562 -2.8488743 -0.9148798 3.6553063 2.6823132 -4.2878504 1.4655762 3.9956093 4.997507 -4.805053 3.839808 1.0640539 0.20448554 2.6597018 -0.20794295 -3.61063 3.2902117 1.7200563 1.5809141 5.204612 -0.42595148 0.015683845 4.348613 3.8944135 1.9412084 0.17942235 -2.4056408 -0.6671767 3.5972269 -7.2668004 -2.3358762 -3.007569 -7.769717 -2.6994746 0.16811189 -4.2132297 1.8584507 -1.1996837 2.0991654 2.8512566 4.917037 -0.891049 -0.51244706 0.69895965 1.3108678 0.6187503 -0.42262635 -2.8383858 0.7722393 -5.7246413 -1.8695581 -2.2108552 -1.8685572 0.10864733 2.346367 1.508129 -2.4386666 -0.121318966 3.0578544 6.93044 3.7105753 1.258961 -2.1129808 0.83762836 5.0637856 -8.123639 0.9701303 -2.1745632 -3.078002 1.3870649 -8.552627 -3.350082 -10.5522175 -0.7811858 0.852005 -0.4765479 4.239137 4.2125726 0.8512553 -4.919978 -0.5201972 8.21774 6.7772155 -6.2148776 1.6058534 4.4553704 -2.612944 -5.130857 -12.779836 -4.852424 -8.519291 4.1866417 0.8508795 -6.3044767 -3.7074804 -1.8923943 8.0436535 2.7570944 0.8091651 0.032101527 11.613536 -2.6248484 -1.013984 -5.0635414 1.5884969 1.6939298 0.77769864 3.6808705	9-deacetoxyfumigaclavine C is an ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562). It has a role as an antineoplastic agent and an Aspergillus metabolite. It derives from a fumigaclavine C. It derives from a hydride of an ergoline.
46173543	3.1962512 20.614632 0.74031836 -24.35417 -7.692653 -29.731354 -4.826198 16.871183 2.8457365 25.933176 23.344715 -18.206585 7.578988 11.079929 13.674865 -22.935577 14.705905 -4.465925 -54.602863 -2.164999 -10.095028 -31.833527 -24.517906 -30.047077 -22.263445 0.55380285 10.73827 48.944702 -14.768886 -26.292248 -3.0740452 -5.124822 6.7635083 16.300032 42.602234 15.277395 -4.0687227 26.728271 1.3708384 0.8871756 1.5373497 -3.3050196 -3.1713479 -22.08879 -28.345469 10.407872 2.2894666 10.789191 -6.426162 28.125652 33.18901 -12.493209 33.82773 26.462173 33.538174 -12.565171 -10.219563 1.1511301 -11.8562355 -22.70478 20.024141 -25.585676 7.976446 35.445705 -15.656568 11.216997 16.018362 -8.41847 24.79818 -6.830182 13.884108 17.485142 -44.610466 11.3198595 -10.069744 -1.357508 -37.699657 17.072046 11.705459 -7.951557 -27.744598 -9.215946 -13.634584 12.353678 9.356035 -3.5412633 17.480299 1.9480295 30.430809 -9.169572 -6.049198 10.907166 25.314054 7.5199113 -7.7999263 -1.6958612 29.297441 0.3953854 13.869263 -5.6839714 22.54543 2.1445177 -33.61682 -13.620168 -9.614887 11.348311 -4.5481486 -6.5254498 18.76121 23.7088 -21.513292 8.274495 -29.752365 -4.317282 10.449677 -14.838855 -17.69237 11.868454 26.451094 37.586147 36.536247 6.827058 3.012035 8.035011 14.493055 -61.187386 44.102627 37.244873 -13.665161 35.43976 19.088797 -0.07768133 -40.120872 34.33965 46.07991 -3.3727427 5.874723 6.236755 67.894264 36.28697 -23.568092 -2.369245 -3.198204 25.576496 42.07255 -71.718895 -10.206325 33.3487 -50.02795 7.4758 -3.6592472 5.1550717 -53.249393 18.473785 11.5104065 1.286433 34.865852 47.268105 63.197163 -20.873358 -56.203823 11.630877 -21.94605 -25.539358 16.98077 -8.911645 32.595295 34.14309 -36.012024 9.106936 22.03165 41.301624 6.4239345 5.6085987 -20.510706 -11.578473 51.795574 38.284473 -13.566051 -21.29671 -9.27017 4.5916653 -30.205881 -2.0016527 23.599432 6.125806 -8.634924 -4.093496 6.2173123 6.298938 9.340785 43.98221 14.24259 -5.0699716 0.89673525 10.194525 22.141207 2.4580326 3.5082734 13.964782 -10.355887 -3.6754508 20.363085 30.726694 5.138508 -5.071727 5.558904 -8.994288 10.290891 13.537837 -14.642531 4.478385 -6.070308 -25.866188 2.585839 1.7747136 3.5173378 -1.6907078 33.940765 -8.888058 -4.806887 24.91002 -21.465616 21.870401 -40.44673 4.4927025 -19.851652 10.801269 0.22437364 13.836677 2.165258 12.456717 -11.637385 -17.924469 9.767695 4.1719813 24.662611 -17.674898 -25.896667 -27.403706 -2.5893338 10.612785 2.3366125 -18.668043 8.409288 11.068341 0.38020593 -6.383941 -10.46187 21.82558 13.479664 2.0557137 -0.37425214 7.507699 9.112227 0.5759953 14.650708 -32.898483 -14.236184 -4.45 -7.303201 -33.6259 -7.1548424 -4.4946756 9.611822 12.393745 15.84242 14.367314 24.26585 -13.667378 -11.514018 -2.9983048 16.990261 4.5670295 20.234129 36.349384 -4.1747837 -12.012921 19.814726 8.603788 -22.663015 19.52057 -18.484951 -5.2259283 29.639145 -14.507348 -6.449345 -10.315598 37.557175 20.003292 32.321915 3.1018069 31.519314 0.43833256 5.851869 -32.40892 -3.2777429 11.923599 16.982548 13.786956	6-O-(1-glycerylphosphonato)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate(3-) is a triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
45266533	6.895293 21.89827 6.0784945 -8.633545 6.301384 -27.363613 -6.898226 16.229652 3.557521 13.6763935 17.955284 -14.067266 -1.520066 9.401633 6.9517174 -10.988432 5.315044 -1.1585507 -32.673515 13.945992 -23.778507 -18.201225 -18.642767 -17.127625 -16.473492 6.439682 4.251011 17.659868 -8.319391 -16.21797 -2.3290818 -3.1862767 2.5123143 14.381932 17.224216 9.087755 5.8505874 17.105272 -0.58144426 5.794714 -15.056014 0.64584446 -2.0845692 -8.703432 -17.43544 0.22163871 10.7820425 -1.3844025 -5.237366 7.8296824 24.307367 -0.6555942 13.159696 10.580093 16.987558 -5.3511467 2.7525377 -3.605491 -11.36713 -10.725566 5.05626 -10.439792 9.358007 12.064717 -3.5205662 0.90418684 7.304179 0.9454599 3.9151077 3.0279026 -0.21769115 9.552149 -19.631128 7.187025 -2.7230048 1.8800172 -18.867928 7.490539 6.8352914 8.340899 -7.1377354 -11.655503 -0.5890421 6.098569 1.1807543 -3.5527763 14.393441 7.7761235 16.929777 -7.533475 -3.8611987 -4.5022793 4.386069 3.4252133 -7.5409966 1.7740301 13.838958 -1.3074167 0.6947378 2.5568326 8.31935 7.907006 -11.49581 -3.7230015 -0.10440272 -4.2958302 0.15209429 -3.2710798 7.9098783 20.423594 -18.491594 -8.69675 -12.7347 -2.5204165 17.390942 -1.5433878 -0.7748356 0.3397351 13.794803 13.184602 17.894772 -3.0503724 -26.832535 -0.80908203 14.536047 -23.656954 27.925814 17.941635 -0.64763606 18.297285 14.544302 1.5614216 -19.435375 18.396133 25.289927 3.119795 5.685011 -3.7693768 25.084583 15.054412 -1.0568819 -6.23023 4.0641108 18.123377 30.339468 -23.695118 -3.0589254 24.530342 -22.398413 3.6308558 18.502264 -1.1630355 -26.210464 1.4577852 -5.0919895 4.5235133 18.489689 18.985546 20.801641 -12.824805 -12.851704 2.4014626 -20.778212 -11.882803 9.945874 -12.782082 30.902252 10.805711 -18.587431 -2.7434597 5.423777 11.240809 13.161514 -7.7232003 2.7045925 -9.313168 25.048101 10.062397 -1.8953602 -7.5836787 5.3416896 -0.70050555 -9.484852 -2.7116175 12.632123 0.97124463 -5.559635 -1.4635739 2.726183 -0.49882776 17.191185 11.312664 2.0886009 -5.340953 -9.569247 3.6406024 3.478537 -3.3477035 -4.118528 -3.0593555 -8.642107 -14.230459 11.272349 17.562025 3.024884 4.5908456 3.3854902 -2.792964 16.151917 14.8920965 3.6765828 4.927568 -0.29736125 5.982289 0.36359125 11.579728 -6.8141637 8.325806 12.404243 -1.5343683 -1.4422388 -12.110843 -9.87995 5.975968 -18.450771 -10.699074 -0.70386356 -0.32487088 0.8125976 -2.780808 -0.9247733 16.868036 -4.21957 -6.420887 1.6798137 1.1778607 15.537457 -4.922468 -0.884815 -4.6825156 7.7413254 -1.263501 -2.1541436 -7.104446 13.053948 -2.7972484 3.3084211 -6.364198 -5.320564 0.06527032 13.603236 10.738722 7.065369 -0.5229756 -5.0765038 8.202635 5.9061813 -20.222395 -3.4014843 -4.93566 -1.371945 -8.226549 -4.422055 -2.049606 4.111743 -4.757459 4.56339 4.9878654 10.188669 -4.784426 1.6823158 6.143129 13.620691 2.0722294 27.28548 2.0950522 1.1484942 -10.941828 -0.7680202 3.6055644 1.1387216 -10.639873 -11.300493 4.233849 15.536343 -9.845397 1.422116 -7.240733 9.317919 -5.59548 17.731367 1.1352172 16.599796 -8.3684635 3.7379897 -17.515484 -3.6486216 9.0281515 6.2366056 8.307986	(R)-phenyllactoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of (R)-phenyllactoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (R)-phenyllactoyl-CoA.
40488896	5.15024 8.346677 1.9233282 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512834 -9.217099 7.119866 10.9202795 -6.012604 4.507589 1.8736291 1.2446071 -4.8016458 4.5018463 5.2691064 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.69949174 -9.635175 -5.6161003 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569072 5.04444 12.612736 7.0171766 -0.07945548 7.845926 -0.8591086 6.064053 1.3926228 -7.957008 -0.55020595 -0.49399942 -7.9715195 3.8675547 -0.6745509 1.3726282 -2.9163837 2.5104883 7.972044 5.431113 6.546291 6.021002 1.7233661 -4.962729 -1.0897946 0.36415684 1.0474731 -4.5636053 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.947628 -8.728768 5.206598 -0.9420189 -5.8553615 0.8750396 -2.455519 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987118 -4.3230524 0.05016291 2.28458 9.455514 1.5151699 -1.6201316 -2.081751 0.09650557 9.433479 -6.214318 2.7026052 3.549034 6.9373784 -2.3320007 -2.0811763 1.1725609 -0.65963876 0.6196518 0.8263404 3.377343 4.7823753 0.61890495 -5.7600718 -2.422794 -6.7275386 5.609589 -1.5670134 1.307504 4.331336 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.7943004 1.1643708 -6.4774933 6.365946 6.121929 9.301437 12.971709 -0.07269782 2.6798766 1.3652732 7.2641835 -16.460136 8.207124 11.995578 -4.2114496 8.1266575 10.004332 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029624 2.831071 -0.12020384 12.062925 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443515 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049755 2.6847358 -0.8700633 -0.0033747172 0.16408136 8.4888735 12.876334 -2.1578627 -10.776249 6.9840984 -0.24618846 -5.776978 8.626218 -0.018136732 2.4946423 9.277416 -3.187504 5.7112026 -0.35074 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399626 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151917 -6.4583564 -0.06452508 6.406531 2.8333611 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651823 11.723709 0.56104696 -2.7641592 2.5883567 5.6380587 6.1255555 3.6571796 5.613073 1.7181386 -0.0858981 1.809015 1.9974693 0.027421564 2.8609025 -4.67411 1.1142126 -4.673917 4.1203127 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.1251764 -4.097631 -0.33346552 -6.6965785 5.8870306 -3.5471475 -2.7844381 8.303532 -4.9630785 4.2621927 -15.046915 3.9331484 -6.8270364 -0.70405054 -4.479536 5.5558467 3.6364944 1.9216006 -0.33286422 -4.4820538 3.7927604 -1.9119773 8.065485 -4.106663 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725866 -4.19938 1.6017344 5.1036315 -2.7117498 0.37339053 -4.5042496 9.987578 8.208379 1.6599982 -0.43692976 2.9249866 2.9132402 -5.486691 9.683624 -2.3561137 -8.111938 -5.376179 5.3047767 -5.285539 -3.377108 -4.203371 2.356416 3.7852304 7.145216 -3.5816367 8.285496 -2.5950887 -4.462574 -2.1463177 0.80770063 2.684447 -0.45816845 11.26332 0.0949295 1.8467536 6.231475 -4.8030696 -7.503209 5.683618 -4.241807 1.5670164 7.9117203 6.385448 0.96167636 -3.2051697 7.1765194 7.1131387 6.626988 2.7385988 4.712619 -1.7993318 2.3838131 -1.7169989 1.6074959 2.2332196 2.6775627 1.9073908	8(S)-HETE(1-) is an icosanoid anion that is the conjugate base of 8(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of an 8(S)-HETE.
53262381	-2.2564716 6.9285507 5.517452 -2.8436651 -0.09869228 -19.949675 1.2907296 0.41414568 9.380801 4.796067 2.8146732 -5.69117 -8.105227 3.1101482 2.9337332 -3.474257 2.0202918 -7.3336816 -21.100998 9.732759 -8.2356 -15.37126 -11.950175 -6.826028 -7.9112144 3.091573 3.5177925 5.381325 1.0137411 -7.3865485 1.5570481 -4.7903037 2.0572739 8.733437 15.667043 1.5822724 -4.5615163 10.191008 3.1977892 2.8418908 -10.427502 0.86207783 -1.7958856 0.9039484 -3.846772 1.224176 -0.23812802 6.8947325 -2.4339406 19.5677 9.740148 -2.4119508 9.920374 2.4603467 14.532058 -0.33515117 -1.6457251 8.055131 -3.990388 -1.9490426 3.867399 -7.007086 2.0726197 5.290024 -6.7234287 1.3250096 5.248816 2.1657631 0.4803757 -6.3711514 1.1951848 5.5340486 -10.408254 2.6033943 -2.3457124 -5.561655 -16.275087 9.14952 -1.5159969 4.2613974 -9.774345 -8.194013 -5.0213113 3.3600545 6.0946765 -3.7252758 8.658848 5.1153526 6.888764 -1.4640553 -1.4386488 0.6306427 -0.72059166 3.4462812 -3.805451 -2.9529245 7.974976 2.3133667 -1.2562476 -3.1298916 9.479949 -0.15944427 -12.933527 -1.9198573 6.214233 2.3350086 -1.3984445 0.027020887 1.1770484 5.424985 -6.909989 3.2493489 1.8140093 -1.1799383 14.684245 -8.29011 -3.296712 4.6055794 10.659284 7.370788 10.240466 2.4322026 -11.876222 -4.0403943 6.1311345 -18.535652 16.257912 10.139129 -10.136988 7.0145183 2.0912938 4.1305733 -12.628361 14.970146 18.961096 4.4352508 4.7301903 -3.5982442 17.487497 10.926926 -7.456127 -0.67788625 4.189992 6.7560673 22.135847 -9.379073 -5.730008 16.3136 -11.334086 2.4150255 7.59931 4.941984 -10.667623 2.7745519 1.0689559 5.107679 17.691912 10.019852 18.65095 -3.5317578 -18.370241 1.6376294 -7.7159405 -3.2784128 6.338013 -5.3319836 25.70934 7.2827907 -11.746176 2.5126376 7.2061167 11.124827 7.409272 -3.4840205 -2.1253123 -0.74867445 15.04801 12.545414 -3.6647842 -5.906125 -6.555031 2.5928023 -10.005132 1.0685403 1.7955687 -3.4728417 1.076513 -6.1841393 4.1656165 1.0730811 8.338753 8.195538 2.093698 4.539413 -2.1364398 6.9762444 1.5987346 2.1191363 2.8584392 1.8845944 -2.3690653 -1.2039827 5.2532463 13.179071 3.893023 -1.5518547 -0.6891126 0.7895193 0.04072036 8.118001 0.9247236 -3.1794338 -6.791038 -3.768947 -3.6668854 7.8024 -4.1014276 -0.38596967 5.9154654 -4.688737 -1.2850506 1.6202763 -2.013104 8.828255 -6.785849 -8.35747 -9.009522 2.7626963 1.4285542 6.4853477 -0.80696154 4.0756106 0.27343294 -0.09772064 0.16630541 0.43100575 10.941589 -0.9205033 -12.185347 -4.630856 -0.29054803 -0.73765594 -0.81364113 -3.9781153 8.401507 0.5893618 0.0028112158 -4.550031 -3.9864776 0.19432715 4.8007216 4.0518517 -4.8563805 6.108536 4.982231 6.8196793 1.7726672 -15.973111 -3.993746 2.6307893 -4.6872473 -6.846992 3.3741913 -1.9417025 2.6463223 -3.1387568 7.3195167 5.3016315 12.001926 -3.2263093 -0.3651426 1.5994315 2.6222503 2.9680305 15.775863 12.534448 -0.46079728 -6.125717 5.2394247 4.8489523 -0.42036247 -2.6245415 0.08544147 -0.4542926 11.453144 -7.7683873 -5.075044 -2.5571537 11.804936 2.9208167 9.228058 -4.398185 16.72279 -3.4443364 4.1759753 -14.723158 -3.338301 -3.1521165 9.980553 4.357989	O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine zwitterion is an amino acid zwitterion that is the zwitterionic form of O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of an O-(3-O-beta-D-galactosyl-N-acetyl-alpha-D-galactosaminyl)-L-serine.
24964624	-0.7465638 9.950987 -4.8102555 -3.2177951 1.2925293 -6.686512 -11.6217985 5.1412215 -4.31625 4.4097204 8.543619 -9.800532 1.1229615 14.954613 4.7525578 -2.9462366 5.293312 2.5727851 -12.314637 6.4523435 -7.783863 -1.1179097 -3.269266 -6.8923626 -1.1847025 -0.84224844 -3.48732 9.559296 -2.7765613 -7.4840593 -1.489728 0.87824625 4.5580225 5.2825084 3.1820672 3.9185622 3.4583387 2.5208523 0.9864607 -2.2923417 -2.6239393 4.756954 5.78804 -5.8578444 -3.0932603 -2.9487884 10.84578 -4.501091 -2.0328367 2.3857825 9.498467 -1.5755965 2.8043673 4.6210074 -4.7239656 0.049854327 -5.1370316 -6.5535483 -7.9007983 -0.2284268 -0.42321202 -0.5366888 -1.2378148 4.447496 -3.0577075 1.9612236 -3.243955 2.5530314 -2.1332023 4.383241 -0.6519054 3.1309552 -2.6911907 -1.7218041 -1.766153 -0.5504663 -4.633463 12.778551 9.892464 10.825162 2.5017588 -6.648805 4.6604686 3.1817465 -4.1296954 -1.3729353 3.9107852 -3.4133031 12.349918 -6.829681 -2.076589 -11.485211 -2.226416 0.67842793 0.41990745 3.6517909 -1.8437152 -1.4115578 -8.643182 1.3044817 -5.5653014 -6.9986753 -7.8404126 -2.3849964 8.724334 0.9039719 1.6984026 -6.8984985 -0.34144005 5.508398 -4.847205 -4.933393 -4.780478 -4.4729824 13.065088 -6.5929756 6.357789 0.26983616 4.472602 10.309375 2.743804 -1.9182303 -11.961867 -2.3849483 13.781701 -7.6935067 9.356551 6.86009 1.8479042 3.7615137 6.6156178 2.153392 -13.448428 2.4774888 13.350347 4.9625616 -1.9228323 -7.091407 2.733471 10.045128 -1.893548 -0.98292124 0.8837892 7.7026777 11.949478 -4.987133 -4.919829 4.620238 -9.242999 2.3726363 12.489014 -5.009601 -18.229898 2.7516975 -3.27202 -1.7919639 5.525257 1.4530962 1.3330951 -13.149248 1.5324689 -2.3393302 -10.474163 -3.4076364 5.5644703 -6.64736 15.392112 4.2119594 -2.9672182 -4.2210155 -1.7949854 -4.5035458 9.840612 -3.580192 5.270276 -5.460905 3.001712 -2.7465954 -4.3226967 4.1104007 8.266444 -1.7304517 -6.462878 -2.7773085 8.056735 -1.3417848 -9.156969 5.356449 -3.185286 -2.5535169 14.070446 -3.6809988 -0.5097939 -4.9849606 -8.03311 -2.6286511 4.5582037 -2.9853098 -1.9700959 -1.4758978 5.3948855 -12.535107 2.2426 3.636657 3.1802585 6.780231 2.2337687 -4.7061806 10.414008 5.1516967 -0.37742782 12.462579 3.7692707 6.237882 9.271211 3.905916 -1.1921096 5.61769 -2.7402787 -3.1124687 4.721447 -20.066107 -9.114955 -6.9755435 -10.089233 -1.442596 9.227405 -8.093327 4.406571 -5.5553555 -0.5786718 11.961759 5.7437553 -3.032236 -4.5122156 0.78448457 -2.2792106 1.8515934 3.8346007 -2.9271302 0.5873492 -12.127831 -10.014418 0.7637934 -3.9110987 -5.0990486 7.330759 1.3696009 -7.0462184 1.2591717 4.9272847 6.6433196 8.912686 -0.70599556 -5.276537 3.3596456 5.1387973 -7.892114 1.4823313 -10.918811 -4.510659 -1.8076326 -11.558447 7.916483 -11.544561 -3.0986214 -4.0460095 -0.119791955 1.5323473 6.868934 3.9835465 -0.81274337 0.16544119 12.814793 16.823175 -6.8987703 5.2926774 5.569969 -1.8281913 -2.9708703 -9.333141 -14.1224575 -6.4765916 10.422835 3.4723601 -6.598335 2.450479 -2.2819474 6.404754 -0.7369738 0.1384903 1.0023065 10.744211 -3.666711 2.1004424 -5.9664702 2.41924 0.90539485 -1.0123667 5.9843817	MK-2206 is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It derives from a 1,6-naphthyridine.
513	-0.5704008 1.2987882 -1.0924132 -1.259351 -4.267982 -4.5069256 2.1043038 1.8151833 -1.0565467 2.5149655 0.47606876 -2.6379528 0.6181941 -0.42508206 -0.27241996 -1.0647221 4.129954 -0.56571007 -5.9017086 2.847042 -3.0645382 -4.1482954 0.3720789 -5.5394826 -2.6139343 -0.53244936 1.8766664 4.1542597 -2.3384528 -3.3951156 -1.6498437 -0.84481347 2.4621007 5.8397 1.5829005 4.007485 0.81794226 3.0720901 0.614197 5.24199 -2.7960443 1.8450816 0.6472478 -1.2464497 -4.2333684 0.78314126 2.1067498 0.29667166 -1.9516629 3.0244627 2.851951 1.6904352 1.716378 2.4936266 2.7918165 3.3969455 0.49312726 0.67270285 0.595603 -2.3358238 1.9404492 -4.372499 2.6635115 4.547412 -3.3987858 1.3458693 3.4333794 1.1976058 1.6907432 0.85638523 1.7663224 3.8809297 -3.828228 0.7995433 -1.0104613 -1.4953921 -2.7273374 0.7301735 1.1452851 1.9929596 -2.6398404 -2.2502904 -0.39608827 3.297489 2.3846886 -3.6537688 -1.3966503 2.7717953 2.841797 0.53669894 -0.97924906 -1.1037631 0.35384473 3.480907 -0.4583931 2.0848472 1.4078647 -0.8533062 -1.8857527 -0.14892101 1.9867684 -0.20186089 -1.9499594 -2.6935441 -1.0198712 -0.785883 -4.1576734 2.5890496 0.14519092 3.072982 -1.6105853 -1.6508348 -3.4617846 -2.0413635 -1.0983884 -0.85583985 0.8033769 2.7715905 0.6221001 2.918457 -0.45037934 0.38360408 -2.0428486 -2.2331347 -1.2472804 -1.4322122 4.3514333 4.879432 -2.2864609 2.1502488 2.233358 0.21249261 -4.567823 1.8446641 3.9759398 0.3039145 -0.24142674 1.3622627 8.275636 0.1789878 -3.0922787 -0.16636536 0.18191235 3.4715188 6.2556033 -7.224779 -3.4635363 3.170504 -1.5473859 1.9373717 0.5592604 -3.0103538 -4.62332 2.3750188 0.28256196 1.6866516 4.4355855 2.7629662 3.9989033 -0.7783605 -4.1883707 1.1885802 -1.4920108 -2.1915984 -2.0911145 -3.2072184 8.1000595 3.9525995 -2.9575818 -0.18432614 0.8662431 3.0622468 3.06523 1.494421 0.51376206 -1.1127496 6.724102 5.168474 -3.223853 -1.945011 3.4149199 -3.7090502 -4.533107 1.6578348 2.3831224 1.5416119 -3.079653 1.0417366 1.5603778 1.53297 4.8867855 3.2146063 2.9761536 -1.8537339 0.5476757 2.3340962 3.5158505 0.24838242 1.1189604 -1.1193641 -3.9993527 -0.2823702 1.3705441 3.21434 -2.5405471 -0.62252367 1.9826047 -0.49093288 2.9352465 2.3261871 2.622281 1.8052973 0.32853335 -0.29299998 4.521435 0.41806778 -4.237327 -0.8571508 4.4980307 1.1424613 0.034758613 1.39808 -3.0426097 3.2042542 -5.8580165 -1.0177503 -1.8015226 4.1277556 -1.4968104 1.2598027 2.0500638 3.3149161 -2.4625103 -0.10051462 0.18832673 1.0712249 1.773996 0.35345563 -2.7135348 -1.8236061 0.43920374 0.88586515 -1.1167504 0.32677194 0.7902787 -2.3508422 -0.13967419 -0.6813589 -3.9648008 -1.4186282 4.6347523 3.0529 -0.82025504 2.4882343 -2.0802162 -0.3018908 2.6473565 -1.9672247 0.2101202 0.10317603 -0.26071167 -2.2681153 -0.72780436 -1.0840601 -1.0607675 0.03580481 3.2115977 -1.4392346 2.2690988 -2.0711515 -1.0555162 0.79042846 2.313753 3.6345065 3.636177 -0.098799065 -3.4867587 -0.9309136 -2.3624065 -1.2685282 -4.4839463 0.542362 0.08116706 -0.30333364 2.344037 -2.1747549 0.04411868 -0.54754615 2.5437841 0.83488166 6.251331 -2.893619 4.5627275 -3.485286 -1.6833309 -5.3260293 0.09613523 1.1200489 4.8386683 1.8173258	3-hydroxybutane-1,2,3-tricarboxylic acid is a tricarboxylic acid that is butan-2-ol in which a hydrogen from each of positions 2, 3, and 4 has been replaced by carboxy groups. It is a tricarboxylic acid, a methylisocitric acid and a tertiary alcohol. It is a conjugate acid of a 3-hydroxybutane-1,2,3-tricarboxylate.
86289731	-0.2976928 6.5362506 -1.3981745 -4.1540165 0.052073598 -11.711574 -4.0779295 4.592181 0.3329653 2.4211998 2.9254243 -6.279385 -0.9035238 6.3846955 2.565777 -1.5566366 4.1349416 0.5195861 -16.419115 7.3768606 -7.0522623 -8.006273 -2.8460648 -9.001967 -4.720799 0.82999206 -0.048187017 11.071501 -3.1393297 -6.799237 -0.67943686 -3.4979086 1.6887326 6.6149507 9.321456 4.5531917 -1.4122276 10.424155 -2.2292306 3.7743142 -5.356155 1.4236526 0.7074852 -3.6895604 -6.2600117 -3.7189107 2.7411964 1.4115657 0.32162413 9.537163 8.075343 -1.3464471 6.3121057 3.4587126 4.8398857 -4.2719936 -1.990178 -1.2774594 -3.8977153 -0.9482552 -1.3612819 -5.0822663 0.77970755 9.4982605 -3.4181383 2.302369 0.51720834 2.1447754 2.7404275 -2.8264961 -0.9507899 5.440585 -7.8144736 3.9085038 -2.0151033 -2.2500222 -10.590523 8.784105 3.8184857 9.568964 -6.0874953 -3.825141 0.2339795 5.460329 0.31382456 -4.3077445 3.5222993 -0.07157597 10.673937 -4.5209293 -2.14596 -0.12157391 0.98571175 2.6564746 -0.91029084 -0.08361364 1.6351527 -1.0209172 -2.9488692 -1.2984861 1.8068402 -1.9648609 -8.282621 -4.0695896 2.995247 3.2566338 -0.6963519 -6.388143 -0.30599067 6.747788 -4.0599723 -2.2536058 -4.730397 -0.63874054 8.469121 -5.79877 2.7974331 4.796584 5.642435 8.548886 6.5980897 0.98535997 -9.216376 -1.8137544 6.9276967 -15.515036 11.914877 8.696166 -3.8272498 4.5908566 9.171441 -2.1406858 -11.977315 8.396689 12.354589 2.5338101 0.66672707 -3.4137921 10.118172 9.6728945 -6.1678843 -0.24954905 -1.1831602 5.759816 15.44468 -10.83462 -4.953357 9.373061 -10.49487 3.5862188 7.704553 0.03311816 -14.275222 3.058192 -1.6708276 2.190299 10.642684 6.2226443 11.72096 -7.7775407 -11.3850155 1.4449608 -6.3935475 -5.472329 3.845059 -4.560339 15.575906 9.256056 -7.905858 0.055822745 2.0806086 5.9111495 4.141562 0.4147144 0.4852611 -3.3139758 10.053669 6.771793 -7.752515 -6.5654163 5.411258 -1.0255783 -7.5947447 0.77937907 6.952085 0.11808681 -6.437746 0.31491548 1.4231503 3.8664691 9.635326 5.764411 -0.08415442 -1.8181057 -3.2168121 1.4618611 5.0333533 2.7878914 1.679487 0.9305259 -2.7767992 -5.436637 5.1738367 7.666961 2.0766373 -0.698977 2.286359 -0.6035713 4.3853087 5.5688953 -0.54598206 2.3794844 -1.8660815 -5.1378736 3.399213 2.7093506 -4.39563 -0.32057664 3.0524266 -4.067578 -0.86725515 -1.9268312 -6.1286306 2.8187888 -12.799962 -1.4952136 -3.496528 1.2154655 0.45887798 2.0495737 2.6652098 5.653692 -0.54845333 -2.2037296 -1.4369166 1.0079678 7.7257476 0.32742596 -4.626628 -2.138292 -1.0955408 -3.3683517 -2.0071042 -0.084084824 3.119989 -2.1516685 2.1713173 -1.5419492 -5.469018 1.2347364 6.7066164 3.6577315 -1.5781705 0.6460875 -1.930121 2.296013 5.2486343 -10.545377 -1.0532824 -2.0532982 -2.6344602 -3.9269145 -4.424058 -0.7405666 -1.968769 -1.0185758 1.6501322 -1.5975244 5.6356072 -0.32500064 -0.034961242 -2.7679157 2.9302104 6.558264 11.136072 2.8528802 1.1105769 -1.7626785 0.9637616 -2.320165 -6.4831386 -6.635149 -2.6321452 4.0221705 5.282101 -5.347713 0.22959521 -3.2107902 8.122753 0.11652998 5.9130588 -1.2340953 12.368035 -4.152979 1.4297714 -10.64946 1.2751456 -1.6274282 3.9834132 6.2861967	Icas#10 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (8R)-8-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an (8R)-8-hydroxynonanoic acid and an ascr#10.
54720038	-0.365883 1.3981428 -1.9626089 -5.586681 -1.2640538 -5.470569 -2.064958 4.43167 -2.5386333 2.6876373 3.7510335 -10.833227 0.17767626 2.8913443 -1.5657045 -4.266532 1.3662066 2.6282449 -9.718531 0.56520045 -5.287589 -4.882448 -1.8685842 -8.630453 -1.5497375 2.5450804 0.6026416 9.393278 -5.296431 -6.1654377 0.73849106 -5.00702 -0.7196651 6.223253 6.1756535 4.811485 -3.4090376 6.887104 -3.1451766 5.1992245 -0.950973 -4.405856 -0.6309627 -4.4816117 -8.498762 -1.2399498 0.05931571 2.1072562 1.4768581 6.3891854 5.8068266 0.9319805 4.0256147 5.0750356 1.338821 -3.7817962 -0.38673922 -2.642196 -0.6662902 -2.7877316 -1.8322183 -8.162309 0.77725214 9.809847 1.5791118 1.0280061 2.498295 2.1357708 1.3369986 1.6602871 0.277485 -1.3592495 -5.7318635 2.7508664 -1.7616675 -2.9089499 -3.4285884 7.3151407 3.9666665 5.742559 -4.987372 -1.6298739 -0.8586255 7.413393 1.9003696 -1.7404217 3.753183 0.5132259 11.957304 -6.117281 -0.05836247 3.5851524 3.6015873 -0.89562786 -1.287262 3.273564 0.86676127 1.1591227 2.1929367 4.6333117 2.8639276 0.54723036 -6.789058 0.024797782 -3.3841708 4.087321 0.9371576 0.28917968 -0.910584 6.972052 -3.8697007 1.3179582 -7.7501454 -2.7275414 3.5838838 -1.4162207 0.62333995 3.3172374 5.2206 8.853674 6.852491 1.9753203 -5.279441 0.6052177 2.615278 -10.272201 8.904938 8.40047 -0.4292439 4.92851 10.380791 -4.820671 -7.0312986 3.9994566 7.9800754 -0.92092943 3.4034379 3.3854089 10.886463 2.80331 -5.6448474 -0.24776736 -1.6976674 3.915927 9.16499 -9.933322 -5.0452456 8.052385 -6.811442 0.2662002 3.0632348 -2.002151 -11.302218 3.7855024 -3.1734145 -0.95838284 6.587041 7.2349477 8.817684 -2.2154062 -7.7103934 2.72378 -5.8898077 -6.2407165 5.0401797 -2.487322 8.813154 8.298426 -5.6708775 1.1273057 2.5312142 8.950461 1.4510652 1.4889076 -3.0753646 -2.8063283 9.35557 6.419696 -9.7036 -8.225854 2.720261 0.15343955 -5.296783 -0.99054736 6.0682936 0.47468805 -3.5118139 4.6376166 3.368823 7.010507 3.0692492 9.115806 -1.1045194 -0.9177363 -1.2217209 0.13232586 1.7692436 3.4455004 2.9983506 2.8366659 -3.5464008 -3.677744 2.5840101 4.8511024 0.8356697 -3.1146846 2.3509138 -1.9048004 2.065693 1.108088 -1.6607033 0.1398583 3.0663013 -4.5252 0.5191903 0.6002791 -2.8327687 -0.2389336 3.1324937 -2.2378898 -1.4867886 0.1713958 -4.9248796 2.750056 -14.3828335 0.7803709 -2.963806 -1.4783468 -4.5232916 3.1502962 2.2870553 2.736699 -3.234127 -3.8675332 1.5470986 0.1376886 6.955945 -0.7380199 -2.5131402 -0.88723636 -2.6128352 -3.2644932 -0.23702544 -0.7599528 2.235898 0.6840591 2.5998979 -1.1340837 -3.898885 2.1093416 6.702941 1.7212921 -0.69347095 2.5387037 -1.1238873 -1.295347 4.7915373 -5.3010817 -2.4651303 -3.1097136 1.2633402 -6.0321302 -3.602862 -2.6936464 2.1717095 2.0240877 1.7952884 -1.8663921 5.8125725 -0.63019335 -0.6449437 -6.8148985 1.1083503 5.430084 3.518281 4.4434247 -1.4477504 0.29945868 2.6111555 -4.294557 -9.1320715 -0.33783844 -3.4781003 1.4659572 6.9953165 0.48322296 -0.20351885 -0.34230435 6.6720686 3.8848305 5.7470613 1.4729934 7.7929397 -2.6449885 1.0486921 -9.400175 4.399203 0.13359891 2.4032407 5.6303077	Melophlin S is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-5-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
132519	-2.2406452 4.876232 0.13195166 -7.415297 1.2967257 -9.554201 -2.7228117 3.7277608 -5.5614443 1.7117933 4.9167266 -6.6711216 2.8127284 0.83577466 2.0102804 -3.8555405 1.1297294 -0.6510401 -10.08654 6.785458 -8.791003 -6.2199087 -2.0478702 -8.198144 -2.7444592 -0.25984156 4.900722 7.4916763 -4.6723075 -7.5961823 -1.0852083 -5.2162895 -0.078197464 5.3249726 3.035864 6.1740413 1.252176 5.9383917 -1.3378434 7.675185 -1.7637441 0.13781065 -1.1758249 -2.0263517 -7.74981 -2.636078 4.5502076 1.1546412 -1.9332942 7.736321 7.9052944 2.6659467 3.2689123 4.4992585 2.5128045 -3.0654352 2.9666505 -0.93165404 -3.8836317 -2.9090843 -1.7248601 -2.4550989 6.5149097 3.4471345 -5.4531264 5.6167855 2.4531248 1.9326152 -0.3161301 1.1121414 -0.6723136 7.19648 -7.980807 0.36148655 -4.6308494 -0.17461737 -6.4901648 0.84806025 4.2343373 10.579702 -4.8253393 -2.1185665 -2.755644 6.194016 2.4794497 -4.508711 2.2324343 0.8107334 7.6470585 0.78204954 -2.433082 -0.58672416 -2.0459058 5.196956 -0.17626683 3.1901944 -0.10904112 0.7598071 -8.327787 1.4308016 0.4576012 0.23460291 -5.7699466 -5.026673 2.572097 -3.3225057 -1.5429566 -3.602233 -0.7286175 5.773944 -5.137775 -8.20124 -8.389054 1.0539899 3.9752476 -4.39287 5.1158595 5.9482746 1.2747087 8.100239 3.4421597 -1.1202089 -5.4164324 -0.09939433 7.236296 -8.866685 10.065151 9.9380665 0.58227223 4.237495 12.888808 -0.92626446 -10.039017 8.149815 6.546283 -1.515412 -4.70914 -6.32507 10.31899 4.466063 -3.9155715 -2.8680246 0.36505193 7.190722 11.597007 -12.004325 -0.27760437 3.5267038 -8.760146 1.2143984 4.553903 -2.652165 -11.942206 4.2970448 -0.6553135 -2.9223833 6.1000304 2.2041483 6.139691 -7.6922283 -7.2049146 1.2652841 -4.57347 -8.454383 5.073928 -6.9056587 11.148382 5.307125 -4.821773 -2.522657 -4.772057 4.8793254 5.3493953 0.56098026 1.0543586 -5.246724 9.421547 7.4370565 -10.892993 -11.686401 10.321534 -2.0335557 -3.7994475 2.9619296 7.3799677 0.7788012 -7.5611105 4.7960267 0.92336756 5.318822 11.111816 4.772072 0.40182614 -5.0319667 -4.535242 -0.377037 5.123132 1.7485858 0.31395674 -2.4522257 -1.9031252 -9.232942 4.0199003 4.899466 -2.466047 -1.4914913 4.623771 2.262424 7.9155903 5.3923535 0.57656497 4.5749273 1.3429797 -0.3433264 4.4937983 3.0361676 -7.822026 2.1062956 0.72111547 -1.8915076 1.2414882 -0.29597506 -5.697791 -0.30446875 -11.1166 2.0428572 2.3368042 1.3176957 -3.1028671 2.686372 0.31328171 5.8000884 -4.9405265 -3.678324 2.4635003 1.0410703 1.4390318 -0.8100861 -0.42226735 0.3159092 3.4456446 0.087889075 -0.08969718 -3.591671 3.1317139 -3.2410343 0.11612077 -0.47187755 -5.6481442 4.710609 5.439779 6.5140066 1.6095951 2.0488384 -7.556027 -0.8366937 7.4787602 -5.417494 2.9508913 -2.589319 1.2901282 -5.599852 -5.0269704 0.59126484 -2.4272783 1.643966 2.3600829 4.2394333 5.8069797 -0.7507727 1.5217539 -2.187098 1.6802489 8.864279 10.94686 -5.099573 2.993176 4.326283 -1.3426735 -2.332209 -8.297564 -2.8443117 -4.796259 6.9522266 7.8333793 -2.1027682 3.3009503 1.8434092 5.524721 -2.777619 10.261799 1.1398942 7.1135445 -6.4385757 -1.3145773 -6.664435 0.35903096 1.7820967 3.9444835 4.2937255	Ilomastat is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.
9578063	-5.527322 1.0697471 -1.5136666 -2.7045116 1.8587512 -6.1451364 -5.041744 3.6661634 -3.4938881 3.67951 3.0840917 -7.304329 4.133928 5.4642754 4.931344 -1.0675739 1.826806 0.66352844 -10.908 5.034792 -6.8370895 -1.9224036 -1.4882149 -9.521364 -1.3846055 2.0573063 -0.7133591 7.740236 -4.479392 -4.197521 -1.2371175 -2.1123838 4.3759723 3.5905216 0.14353245 3.866269 0.39466467 4.063872 1.8024993 2.689676 -2.865455 -1.3236488 -2.1214273 -2.4596152 -2.930403 -4.0727463 6.6229324 -3.6304598 -1.3075365 3.93569 5.3480654 -0.29299018 5.3052917 5.0244117 2.055058 -1.3813846 -2.4088304 -3.4434953 -3.5662785 -2.1070871 -2.8168895 -2.2800305 0.5208342 2.5732849 -1.069931 0.69237626 -0.17078838 -0.9808905 -0.0017598718 3.3794773 1.0066922 3.4931474 -4.0282636 0.5023732 -3.018156 -0.8487685 -6.3916707 1.9027119 6.550813 6.714194 -0.07682291 -3.5724652 -0.07874078 2.9318688 0.593335 -1.7760832 2.3410347 -0.33565366 7.2310715 -1.7280388 -2.633323 -1.3883083 -0.10446887 0.77963495 0.64124817 0.9958452 0.6420248 -1.3359143 -3.2100525 -0.11745995 0.4041429 -1.0781512 -6.094994 -4.5415363 3.670913 -0.36691007 2.4233809 -4.286748 0.89257795 5.522472 -3.6463 -3.4494267 -6.386382 -1.3134319 5.408908 -3.1831093 4.9509134 1.539111 3.6248884 5.414756 3.6889503 -1.9437425 -6.492383 -1.3304673 6.493804 -7.491828 7.3758903 5.983262 0.8760613 5.0261073 6.839506 -0.9488738 -8.115397 4.130676 7.6115646 2.2732143 -0.61748785 -5.133686 8.575773 6.173173 -3.7197046 -0.9058635 1.1536222 6.032639 9.959408 -8.847741 -1.0873312 3.8341823 -9.493586 3.1440918 6.0538754 -2.0912993 -10.986547 0.26480937 -1.6844461 0.30568916 7.146229 1.2820246 3.5574572 -5.647183 -4.2315993 0.9191211 -5.136356 -3.27842 6.742151 -7.0799623 8.245304 4.1976957 -2.6956139 -1.5220817 -1.746687 0.88956976 6.885733 -2.4233203 4.277291 -3.9322503 5.5610056 3.1834302 -5.52118 -3.2761483 7.5337143 -1.2732432 -2.8857796 -2.9476638 8.305909 -1.4384626 -6.2918944 2.5329046 -0.09851224 1.7015758 10.736358 1.1932397 0.8016652 -1.7447109 -6.699776 0.7912802 1.7259772 -1.6719728 1.0563774 -3.3289146 0.19814447 -9.136449 5.3702745 2.6403654 -1.5338864 0.4120433 -0.44762638 0.08110787 5.4461 5.349603 -2.3254027 6.583954 4.0313826 0.9822093 6.426394 2.4143648 -4.3725514 3.7666924 0.87242454 -1.5850437 4.210423 -6.418267 -5.7472525 0.026355326 -8.979595 0.83378905 4.723917 -3.6666558 -0.1720848 -3.855607 -0.42968926 6.1566563 -0.9742347 -3.016437 -0.05984211 1.6982379 -0.284469 0.6878849 1.3612001 1.9212888 4.023382 -5.7947025 -2.234092 -0.24332403 1.6182895 -2.9787157 4.7949624 -0.58343244 -3.2999547 3.7380614 4.441792 5.314811 4.556193 1.3939391 -6.1026464 1.6772418 4.399654 -9.222149 1.182244 -4.795009 -0.99297297 -4.385835 -4.8569508 0.51622576 -6.346294 -0.5754887 -0.74227196 2.934742 3.6589828 2.2532573 -0.6803992 -1.772502 2.9807007 10.243701 10.314486 -7.1649637 2.4563234 3.5616262 -1.715848 -2.1884842 -6.7842336 -6.49316 -8.056975 3.4130237 7.3197446 -5.2917314 3.902457 -0.92278725 4.5205054 -2.620098 5.820819 0.2647182 5.295616 -4.171128 2.330723 -3.39739 2.1795092 1.5979322 4.3022003 3.3463178	Verongamine is a monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has a role as an animal metabolite, a marine metabolite and a H3-receptor antagonist. It is a ketoxime, a monomethoxybenzene, a member of bromobenzenes, a member of imidazoles and a monocarboxylic acid amide.
86289171	6.048436 10.1207905 2.850056 -10.066001 -1.551307 -7.6393714 -8.644596 3.36767 -15.694982 10.683613 18.682705 -10.576622 6.226941 -0.019099446 1.091685 -6.2689633 4.674201 10.729786 -16.052422 1.8416821 -2.9143937 -2.0169485 1.2470446 -16.54269 -7.0130777 11.15355 2.6072705 16.910578 -7.7195873 -8.547487 0.1070122 -10.068265 -5.2282777 6.7490945 19.252117 11.093452 -2.7502894 17.969044 -1.3488497 11.069799 1.8288801 -17.42427 -2.6858013 -1.966662 -13.956339 3.699939 -1.8160833 3.137292 -4.6113014 7.324026 14.024733 9.118274 12.11583 10.249336 5.319777 -10.611605 -1.3868951 0.07563931 1.0132647 -5.968158 -0.23381346 -16.060228 -2.2454288 19.648645 7.716508 1.3120116 1.6244565 -0.8912491 7.289223 -14.994733 5.399191 -4.756739 -5.75926 4.0240903 -2.3785303 4.7798295 -2.8961024 12.213129 5.5520473 2.9066267 -7.2140675 0.08769405 3.8427238 16.274881 3.898345 -0.38588056 -1.1739614 0.7006385 16.581907 -13.22985 3.9899406 7.831423 12.930314 -5.0151315 -3.3089943 -2.2552395 -0.8651357 1.3661937 4.3992176 9.330588 7.7552805 3.4739447 -8.424096 -1.1064262 -14.816266 10.205319 0.71989965 1.873278 8.435735 12.809772 -7.536592 5.454603 -17.057 -6.946217 -0.5071633 2.817108 -10.00443 10.586131 10.944886 15.0867405 23.387894 1.5841537 1.7476287 0.9525039 13.555554 -29.431988 13.454942 20.84287 -5.2435284 15.487042 17.032969 -14.571713 -6.2303343 3.9209623 12.044366 -6.543886 8.102125 0.6752217 18.707409 4.099585 -6.296312 0.84183776 4.9028697 7.7241654 14.906767 -24.15181 -6.786724 17.129509 -12.324312 -1.361787 0.19656831 -2.8425379 -14.599696 3.2340431 -6.216175 3.8659458 1.6302998 14.426123 22.837055 -3.4924045 -16.577366 8.866858 -3.8075662 -9.318715 15.789143 2.4471996 2.9555764 17.338608 -5.318536 10.470363 1.2407943 11.333651 -1.7725691 5.1697426 -0.40871504 2.610003 19.08101 4.3313713 -13.408642 -11.542615 1.4081113 5.012912 -6.3667903 0.1104685 12.147769 4.0424123 -6.094917 -1.7279441 7.9625926 13.334789 3.2031665 18.212902 -0.8834118 -1.8976265 2.0891154 8.368207 7.602295 8.517347 10.170034 4.116623 -3.619416 2.1019366 4.295165 0.8368165 5.606426 -11.229974 1.6383324 -6.4538927 3.341072 -3.8377862 -7.6550527 2.9855986 12.446628 -16.20361 5.5887966 -6.3493547 -1.4857001 -10.549346 10.248548 -7.0414844 -6.445463 14.551207 -10.1403675 5.7513857 -28.148045 7.570784 -11.882897 -3.6684859 -9.604185 10.18967 5.9631367 2.6010485 -3.935139 -8.633882 4.12328 0.8655321 17.899012 -3.6788225 -11.2984085 -6.1318755 -3.3125536 -3.977491 3.5334918 -4.257327 0.5078141 8.235177 -1.2765136 0.17648272 -6.813527 19.495237 13.826393 1.5498862 -2.5213702 3.4734385 6.322921 -8.225242 14.609117 -6.4625325 -15.139083 -10.161507 6.9186125 -8.055236 -4.9533134 -7.233298 4.8117967 2.283128 8.485716 -9.124632 14.295897 -4.100096 -10.171502 -4.0346704 1.0394944 4.8899508 -4.171757 20.88911 -1.9228556 0.9127315 13.08577 -8.846502 -11.242084 7.3777514 -6.5751953 0.8534622 12.484486 12.772465 2.956574 -6.3865843 10.597256 12.161899 9.413064 3.8297172 7.7670794 -0.5191239 7.1939206 -3.5217993 6.185769 0.9572053 3.0022604 3.9292839	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid.
6249	-2.501134 3.2822413 -4.469372 -2.458539 -1.3346624 -9.479839 -3.015722 0.76499623 -3.0700545 3.778352 3.6632547 -5.98171 -1.0528599 0.67219234 -0.33698785 -2.7951295 2.9770885 -0.7527062 -7.0743523 5.091078 -3.7780201 -6.6058435 -2.5904143 -3.2008173 -0.73097694 0.56317353 0.7816093 3.0019484 -2.2748153 -7.8314743 -0.7645232 -1.6977837 1.9002551 6.522552 3.2593436 4.433358 -1.0961444 0.22008853 -2.7859623 4.0964026 -5.032148 4.733893 4.8956547 -0.64932376 -6.4656706 -0.90084535 4.3461204 -0.40671197 -2.8477135 1.387659 6.409714 0.96933687 2.9488904 1.8126398 -0.6239518 2.1910424 -0.33189762 -0.23147884 -2.548493 -2.1783066 2.8646984 -2.7397377 2.38993 5.2857523 -6.4686866 3.18589 3.0214143 3.707094 -3.3057816 1.6435972 -1.6760918 5.8249264 -8.430664 -2.814497 -2.2534442 -4.7810907 -5.5519094 3.1821394 3.6802049 8.170286 -1.4891055 -5.179883 -0.91038233 5.4168143 0.8713776 -1.8152888 3.201178 1.2633828 7.5416756 -1.2513494 -3.6325617 -4.4607525 -2.2254546 6.7818136 -3.035908 4.756677 1.4383318 1.1903553 -6.5589848 -1.0878283 2.3950984 -5.738816 -5.116764 -2.052672 5.481539 -1.3849565 -3.0096037 -4.259328 -2.746994 4.9283714 -2.8008864 -3.707682 -6.378813 -3.1254003 5.2960634 -4.2451396 6.047394 2.797074 0.76705587 5.5752006 0.38490105 -2.8108132 -4.8795266 -0.5118708 8.052173 -7.289713 9.130805 4.7548776 0.3278189 2.9551973 5.54547 2.4413702 -8.207956 6.6197243 8.931617 -0.2742594 -1.1764481 -1.9822825 5.8721695 3.5528004 -2.1419313 -0.95019794 0.42233315 2.8941157 12.713346 -6.421832 -4.273867 7.4114842 -5.3746977 -0.51885813 6.3948045 -4.9113617 -7.802822 2.2481472 0.51521415 -1.7945033 6.8542614 1.8201964 4.3728986 -8.581023 -5.0751743 -1.4601942 -8.783872 -1.1379217 -0.37431693 -4.2018576 16.94186 5.9100614 -5.330844 -5.7597547 -1.2004844 1.6523015 8.445858 1.8176429 0.25668055 -5.8602934 7.9254894 6.7630577 -7.0842867 -1.6416925 3.9089682 -0.3596752 -6.1352706 -2.3148983 3.31334 -0.40986007 -5.027362 2.833129 0.9490078 -0.38165826 10.850928 -0.20769411 3.294259 -3.654328 -2.2973623 -0.31175584 5.2248707 1.8892721 -0.4462496 -0.65346587 -1.8118725 -7.607247 2.4205222 6.3645363 0.42721087 0.45850503 5.230988 -2.038317 4.912011 2.5912054 5.026039 2.3819263 1.221108 3.053834 4.398 4.0283804 -4.8708487 1.1735018 0.30425024 -1.6692338 3.7716005 -5.5738525 -5.4356756 -1.9728035 -9.589768 -1.835036 1.4046757 0.38942975 -4.5332317 2.3111937 2.2667942 7.1983104 -1.7064395 -1.6821601 -1.1731131 1.3082794 -0.6524082 -1.4296892 -0.75695264 -3.4989812 0.5061866 -2.60954 -3.0756724 0.317125 -1.2736549 -3.7196827 1.6319339 0.120279066 -5.0050874 0.12072338 5.8848076 6.6160774 -2.884088 -0.4745615 -3.7700422 4.9410725 5.311492 -3.4331493 1.9287055 -3.3541229 -3.0502622 -4.2437043 -6.0557947 0.63964534 -2.5905452 -3.3650205 1.7347546 5.081073 5.272971 1.3920541 0.78663915 -1.550621 1.8465693 6.719646 7.6575913 -2.7249799 0.032295495 2.3060887 -4.0311837 -2.1412518 -6.502661 -4.1135244 -1.8056288 4.9933915 3.8226593 -2.881069 0.8343702 3.8913753 4.821115 -0.069584824 7.8591156 -4.87379 7.6217465 -1.5255796 -1.505054 -10.558557 0.9317106 2.2656267 3.4392712 4.4260516	Ampicillin is a penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group. It has a role as an antibacterial drug. It is a penicillin, a penicillin allergen and a beta-lactam antibiotic. It is a conjugate acid of an ampicillin(1-).
135563656	0.32948107 5.5145035 2.8599265 -0.09752947 0.5274543 -10.589989 0.7985363 1.5291089 4.9467974 3.2295632 2.366981 -3.621711 -5.2003913 4.270483 2.2074347 -1.7447344 1.7449185 -2.727813 -11.488594 6.3932543 -5.415313 -7.5157237 -7.171877 -2.1550179 -5.1375494 1.9522814 0.079076424 2.6286554 0.093401425 -2.7225037 0.3435061 -0.82027835 1.5446961 4.7346435 9.600151 0.22353229 -1.517971 4.6470366 0.21593297 -0.8346998 -6.486036 0.7103506 -1.9101657 -0.2902961 -2.646535 1.8755666 1.4742873 2.0095673 -1.1648861 7.684514 6.189363 -2.5964918 5.313756 0.90290123 7.494764 -0.80346954 -2.004803 2.6207263 -4.0864816 -1.7146354 2.4551103 -3.790579 1.1039579 3.495954 -2.1700323 0.059928954 1.3806773 1.9769881 0.36375448 -3.787917 0.69200885 3.1305933 -6.1416044 1.9066008 0.19276552 -2.1420512 -8.708815 4.897156 -0.6737134 1.3810407 -3.2322645 -4.5755877 -2.4071126 0.34061056 0.9016704 -1.1835427 6.6979156 2.1784492 3.6858163 -0.9221502 -0.17692016 -0.06916499 0.37910736 0.13921644 -2.882275 -1.348736 5.854821 1.0038944 1.5034325 -1.9561049 5.602264 1.2708478 -7.122694 -0.85837466 3.5882463 0.42931896 0.47936708 0.52208614 2.5284977 2.763257 -5.2930584 1.0235665 1.815631 -0.06272623 8.94198 -3.6205108 -1.9058523 -0.29104885 5.826147 3.184551 6.681577 0.9564938 -9.587022 -0.80191326 2.6676483 -9.010158 8.343464 4.574318 -5.067826 4.279318 1.0042944 2.6532798 -5.878425 6.9567094 10.821066 1.9623876 6.139556 -1.7482704 8.033672 6.3056974 -2.7095683 -0.102633685 1.8338358 3.0722337 11.265726 -3.4016097 -2.4776978 9.46867 -6.572635 1.6477728 6.1282077 2.6588237 -7.2438145 -0.47572917 -0.14971486 4.001726 9.290161 5.757266 8.611748 -2.194118 -6.957496 1.6080823 -5.5338573 -0.34609875 3.4323928 -3.0250964 13.116237 2.8968642 -6.2316613 0.42678565 4.506438 6.5066314 4.1429396 -2.5253546 -1.4714725 -0.43955365 7.620439 5.1882353 2.123977 -0.55697036 -4.9951906 1.5949926 -4.714474 -1.1002525 0.9401862 -2.6467004 2.2810106 -4.0870337 2.5090306 -0.592632 3.4384716 4.8810234 1.2340975 2.6555443 -2.4603395 4.23537 1.4471809 -0.34290436 -0.7899225 1.0860294 -2.119689 -1.4607087 4.23847 6.9618406 3.8186402 0.69136614 -0.93790543 0.9282746 1.689603 5.8688827 1.0210067 -0.7570387 -4.020233 -1.1664301 -3.1932678 2.661218 -0.805495 2.203535 4.3681097 -2.9875846 -2.7091496 -2.298949 0.16853131 4.9892206 -1.5939102 -6.20108 -4.8570924 -0.095165685 0.8745546 1.3726025 -0.6172286 2.2605355 0.6506469 2.3990993 -0.8073608 -0.9938271 6.022548 -1.4984137 -5.0814223 -2.06707 -0.4610662 -1.2229948 -1.3866693 -1.8236041 5.188623 0.3974619 -1.1287957 -2.1044471 -0.65289956 -0.8766444 2.2238972 0.99261653 -1.9192997 3.2081459 4.171265 4.776788 -0.6821347 -8.7300625 -2.1533513 2.2951198 -2.9592202 -1.82165 1.6626446 -1.0103221 2.4360147 -2.428089 3.9274993 1.5791252 4.3441 -0.6200312 0.25650984 1.9393142 1.6743433 -2.5768712 7.9376163 6.866075 0.6747435 -5.375831 2.0982509 3.2901392 2.8656125 -3.1374092 -1.5835147 -0.46707773 4.971915 -5.845524 -2.3108828 -2.717933 4.914168 1.5235289 2.228874 -3.5227466 7.1592026 -2.1358333 1.582736 -6.55699 -2.5592885 -0.35281438 4.53089 2.5044465	Alpha-D-galactosamine 1-phosphate zwitterion is a zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of an alpha-D-galactosamine 1-phosphate(1-). It is a tautomer of an alpha-D-galactosamine 1-phosphate.
177014	-0.084641755 3.5925066 -3.1167054 -0.45293343 -1.5573721 -9.061884 -8.099233 0.6328181 2.1981335 1.5641927 7.2734084 -9.051347 -2.7924242 14.76443 5.7239738 1.1435844 9.518666 1.8274575 -10.031233 6.4665074 -1.5050728 -6.5947943 -6.8002644 -3.015901 -2.1719568 -0.27507067 -4.0216813 12.845514 0.28670377 -2.7389207 5.0894814 -4.618636 5.375256 5.111217 3.9223557 1.8777529 0.6481457 3.9787378 -3.3213263 -6.1009903 -5.362353 3.7516236 4.919445 -4.7410583 3.5396242 -6.9927073 7.775931 -6.263904 1.9715874 3.628809 6.1837106 -6.0877337 7.0926657 3.4037843 -0.81781363 4.5471454 -7.632157 0.104272895 -5.023334 -1.480402 2.4248104 -4.305185 -6.427673 8.752639 -0.39986598 -3.8575153 2.6765225 4.321228 -1.387323 0.6423092 -0.45999438 -1.318681 0.120414585 -0.62966144 2.3673646 -3.6121967 -8.539972 14.38786 10.303535 4.753801 1.5275539 -2.7105942 0.88292956 5.222208 0.7205848 -4.5927334 2.8814142 -8.151782 14.072072 -5.952377 -0.9741737 -5.255647 -2.789143 -2.8998709 -3.8767369 4.4942617 -1.0541656 2.977833 -4.2368336 -1.5909644 1.1531754 -11.778274 -9.89333 -3.3417754 8.41696 5.528654 -1.0422112 -6.0254803 1.4185741 4.3390307 -3.5810425 0.5620192 0.33278477 -1.8990061 12.805349 -6.9701896 -1.8178637 0.4888074 7.2294254 7.847213 3.2531772 1.5120085 -2.6830297 2.4312053 10.94527 -12.696342 8.72805 8.1984415 -4.265659 5.4621606 0.40876192 2.4671655 -10.208177 2.2243154 14.2217865 7.7101355 2.6265209 -1.0475615 3.6834195 9.489643 -2.7949944 -0.9150992 1.8102596 4.0635047 5.1374955 -4.6260467 -3.8245392 1.0652955 -9.063879 -0.26389548 3.5086522 -3.0886247 -12.877246 1.6825762 -0.59962064 0.088530034 6.039103 -0.95600593 2.2438033 -7.3066893 -5.6710596 0.46068645 -4.076843 -4.670977 1.4323015 -2.8654232 11.894019 4.8814397 -4.085263 -7.3783836 -0.83113724 4.5553517 6.980284 -1.2135952 -1.8660208 -0.90110695 0.982831 6.6011186 -4.0239234 6.4018955 0.26438892 0.8609954 -10.408104 -4.208886 4.872204 -1.7084646 -4.887716 2.5265381 1.2544807 3.9902146 7.8252983 -3.020411 0.58920777 0.6851302 -3.1203558 -0.57809925 7.1887655 -2.4490287 0.41469306 2.26706 7.230966 -4.9966516 2.929632 4.6322002 4.613948 2.1617448 1.0895063 -2.8251371 3.3104415 4.027613 0.84333086 3.4701416 0.4875335 -4.767393 4.5450478 4.7608542 2.332009 0.438802 -5.9547873 -1.0987352 8.185232 -11.481276 -6.5561185 -5.2156034 -3.509176 -6.2197866 3.6139925 -4.24938 2.3738015 -2.6352024 5.331536 5.0847845 6.727208 -0.41693467 0.02059456 2.2636216 -2.519322 3.857309 -4.526586 -4.2308483 -1.2251947 -11.30402 -11.073707 2.4683397 -0.9939819 -3.5337865 4.8821335 3.3670962 -6.7449894 -3.1341143 4.3525577 8.909632 5.152907 2.3330216 -4.119556 1.5794067 5.4920325 -5.5412674 -1.5288887 -6.8972783 -3.5824387 -5.038625 -4.677311 3.3713965 -10.996691 -2.084225 -3.4091787 1.735999 2.6589777 4.8669343 2.4764576 -6.614671 0.37622058 11.364925 11.794682 -5.799419 1.7745675 6.161758 -5.439496 -3.2855413 -15.939975 -4.1836276 -7.130276 8.55305 4.085323 -6.8120656 -2.1038632 -1.7205209 9.026202 1.0384845 1.7418189 0.4633103 12.271769 -2.1051438 2.0594106 -9.623333 0.8650158 -4.810751 2.599898 7.674234	Corynoline is a benzophenanthridine alkaloid that is chelidonine substituted by a methyl group at position 13. Isolated from the aerial parts of Corydalis incisa, it acts as an acetylcholinesterase inhibitor and also exhibits antineoplastic and hepatoprotective activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent and a hepatoprotective agent. It is a member of isoquinolines, an organic heterohexacyclic compound, a secondary alcohol, a cyclic acetal and a benzophenanthridine alkaloid. It derives from a chelidonine.
24883423	6.976714 21.418125 4.7929363 -7.624742 7.094236 -25.340595 -4.171795 15.657738 3.7869625 14.04238 17.709173 -15.208324 0.76550007 8.567177 6.0330048 -8.893457 8.312725 0.52413434 -35.25088 14.570927 -19.642426 -17.835072 -18.194986 -18.966215 -17.235703 7.947507 4.8758407 20.240429 -8.688915 -15.362636 0.13903752 -0.5494647 3.1972523 17.11795 21.956137 9.2243805 3.6731043 20.746498 0.5654762 4.1685314 -11.763516 -1.0237169 -5.6541505 -8.613329 -20.45186 0.53523314 6.6712594 0.542819 -2.2822802 10.652141 21.488297 0.46609813 12.780935 12.154425 18.276773 -6.7364645 2.2871644 -0.5521356 -7.6815743 -14.14385 3.9639745 -13.623483 11.470026 19.67277 -3.8423219 -0.31204852 5.460597 1.5033374 6.624782 2.1875958 1.2420721 6.7448 -22.411905 10.102543 -1.2304714 3.462415 -18.81166 11.333334 6.493236 6.913347 -9.811607 -9.048604 -0.44537497 11.64251 2.2473085 -2.8580377 11.530753 6.12646 18.839687 -12.413835 -3.6360087 -0.48673183 9.190692 3.375348 -6.203113 -1.3984447 14.513214 -2.9000998 7.0570927 4.695323 11.404948 9.654535 -12.896712 -1.6820316 -2.3980021 -0.4052374 2.304008 -0.02305764 7.997719 23.356596 -18.63583 -3.2011125 -14.440613 -4.3614306 13.830059 -3.126743 -4.6392636 4.1511397 14.820586 15.7855015 20.099226 -0.8599571 -24.433664 -0.5518485 12.74177 -25.591368 30.147003 17.409254 -4.71875 22.565527 15.104369 -1.2124646 -19.261002 20.526611 28.463257 -0.578944 9.037256 0.56494397 29.679695 17.549213 -2.3193967 -4.813883 4.8365226 17.188885 28.999926 -26.523863 -8.627573 28.486334 -25.646288 3.8129334 15.814471 0.06711398 -25.083458 5.143963 -8.533503 6.0895977 19.677393 22.632185 27.329983 -13.048022 -16.49621 2.2040331 -22.86838 -11.056472 11.065333 -10.621719 30.99553 14.547537 -16.60455 -0.8895498 7.4357657 14.446701 11.677453 -5.4446735 0.6006583 -5.994405 27.183561 9.952782 -4.5502768 -5.981852 1.6263423 -2.5298183 -7.970397 -1.5611875 17.224573 2.681196 -2.6199648 -4.768952 3.2079403 -0.14874618 15.577823 14.103198 3.5610132 -5.1601048 -3.7742996 8.965165 4.286289 -2.899475 -0.94453394 -1.1176616 -8.352118 -10.065773 12.90761 16.18106 2.6906703 1.4773326 2.7162647 -4.4297676 12.094111 12.455989 2.7740273 5.0717 2.5361795 1.0042205 2.1471949 11.430333 -6.5662003 7.1955156 13.916189 -2.3140523 -4.5878825 -6.22975 -9.826139 9.701438 -20.143135 -8.526531 -7.5562644 1.3958834 0.6821168 -0.36549914 0.011311606 13.033581 -7.6425757 -6.4296656 -1.0365475 1.6800491 19.708555 -4.6533303 -5.3107767 -5.858845 5.08047 -0.46868414 -0.5581922 -5.639839 12.022448 -0.63240516 1.5210665 -9.310906 -4.9168763 1.5876244 15.55405 7.6865253 4.9076877 1.5096434 -1.9331341 6.8780932 6.5574193 -21.963879 -7.038512 -4.174564 -2.7506795 -10.3975935 -5.989856 -3.624555 7.173943 -3.285161 10.371664 1.4935482 10.701611 -7.1129017 -1.1653287 4.18233 12.899804 -1.8229156 20.665749 8.862889 -4.133919 -12.807648 2.2115679 1.1562092 -0.26215422 -5.224053 -8.916093 0.8491007 13.749991 -8.133203 0.615576 -7.2718143 10.508961 -3.0367658 15.348076 -3.8090744 15.812584 -5.935769 3.3591714 -18.080784 -1.2734823 8.529126 7.0554576 8.087369	Trans-dec-2-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-2-enoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-2-decenoic acid. It is a conjugate acid of a trans-dec-2-enoyl-CoA(4-).
86290067	10.474249 19.980843 7.3152027 -7.601022 1.995599 -23.198658 -2.1809065 12.885314 4.2326937 8.228671 14.891432 -10.4010315 -5.2019405 3.6559005 -0.27253723 -9.181722 2.2533658 2.6092257 -24.490309 9.325572 -18.034784 -15.231935 -10.371782 -12.858314 -14.761334 6.7504473 0.710163 13.187958 -8.742359 -11.052137 -2.2658346 -6.724963 -2.0263925 11.352866 20.602167 6.158629 -1.3969369 20.023579 -2.810804 6.1644187 -14.784712 -3.5247736 -5.1962924 -10.697583 -15.598352 3.9645183 3.0403016 3.1045928 -5.469212 9.019718 23.416765 -1.0036554 14.984119 7.8831677 19.358688 -8.822492 0.53356534 -1.4647859 -13.231512 -7.328691 5.6487484 -15.897755 3.7851896 18.122387 4.0532856 4.479282 5.67912 -0.49728513 9.784753 -5.490621 0.29232103 5.2845902 -17.894081 8.143131 -3.1652946 -0.6023886 -19.108267 10.951481 3.2878528 4.855141 -9.405844 -11.698935 -4.337272 2.4093962 1.4906484 -0.8376173 15.665857 11.434899 18.910007 -6.305864 0.42913795 4.438794 5.234504 -1.6306059 -7.851989 1.1773512 19.32801 -3.1479857 11.693294 3.4395554 15.562135 7.828365 -13.705304 -4.19657 -10.861176 -0.4447137 2.0871508 -5.1135716 8.17087 15.875865 -15.022308 0.7965705 -7.7909994 1.3009124 14.621466 2.412655 -4.734384 -0.6406132 15.398297 9.008709 22.552303 1.1543207 -24.828146 -1.576895 8.828872 -26.99089 21.861614 20.464996 -0.6488817 16.228369 13.547874 -1.7647595 -14.139589 15.79476 22.666262 3.0098526 15.602751 -0.29909086 24.09028 10.261251 -5.4575286 -0.83019507 -3.1240728 8.73699 26.584085 -21.671616 -2.6483073 25.88017 -14.979284 3.9221148 13.242878 6.4435544 -19.29191 -4.0741916 -2.3664505 8.835041 20.371243 21.197971 26.311554 -4.7322125 -19.741844 7.3340893 -17.050087 -8.00968 10.643632 -8.566864 23.987024 10.899275 -22.335869 6.58943 15.908655 21.064934 4.5235977 -2.176271 -4.2993317 -4.077289 24.56992 12.844749 0.17398876 -12.363586 -4.6622996 5.4558954 -11.751617 -1.4349873 5.294724 -0.048511744 2.2137349 -1.5657558 7.5578084 5.8708744 5.598622 23.288086 3.6715798 1.8647816 -6.653024 0.9609082 7.1614714 5.329898 -5.0046463 1.0788757 -15.363641 -6.0619583 11.39048 17.10423 9.101961 1.6249901 1.2301791 5.159374 8.556172 16.14182 -4.7785134 -4.7486625 -1.9699713 -6.6427445 -6.330148 1.7236128 -5.4784136 0.73524 20.437696 -2.0003839 -8.935791 -0.48436186 -8.129361 11.6467 -19.025059 -9.7564125 -6.7556696 0.7287573 -5.170225 3.5332055 1.0108094 10.621847 -4.7122293 -5.784898 2.332346 0.0007513389 24.022884 -7.0384827 -8.665951 -2.7176275 2.7543817 0.39805603 3.5339704 -7.938688 15.251575 0.7297696 0.49595454 -1.5825574 0.546631 3.025486 7.928501 -1.0213528 -1.6326163 0.9175205 5.224468 4.6790643 3.4542277 -17.974258 -6.538093 -0.46824074 1.4408457 -6.1821766 4.1743126 -7.4547386 13.395406 -3.971207 -0.8488376 -3.5922925 11.189525 -7.098407 -3.0813618 3.7116127 10.842593 -5.414395 16.744522 18.596382 -2.5095825 -19.836964 8.853427 4.0069942 5.5220127 -9.691317 -10.799674 -2.6306825 14.8050585 -4.940262 3.6433685 -11.871032 6.4110546 1.5870514 14.967356 1.0247175 15.4914255 -5.7848997 7.795531 -14.612613 -4.8119993 3.0492334 9.806104 10.539817	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-) is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate).
32154	-0.86593974 1.2150699 -1.8119164 -1.489507 -1.9785556 -2.316106 -5.8229113 0.418302 -2.035525 1.1661686 5.3868184 -2.0515902 1.9118336 2.212224 1.5503668 -0.09232549 4.7004347 0.55214393 -9.006095 3.6540866 -3.6399355 -2.0938275 0.6125679 -5.538595 -1.6319596 -0.2404983 -0.6430435 6.7608094 -1.764606 -4.698697 -1.8834963 -2.2687817 4.250494 7.22799 0.93930644 4.360995 3.4498763 1.4099979 1.5363002 -0.4352233 -2.773559 -1.2463566 1.0609093 -4.8727875 -1.4163278 -2.8072388 5.8583097 -5.262715 -1.8076913 3.1664538 4.820223 0.23405947 5.4644256 2.22926 1.6578166 3.641459 -2.5772707 -2.27355 -2.7619872 -0.5420153 0.29423448 -1.277257 1.0958748 5.254389 -0.8024417 0.7213862 2.599324 1.0209963 -0.29984486 2.2465367 1.414347 5.1629996 -1.9736755 0.63498175 -2.6609776 0.57667977 -2.4667659 2.3246636 5.284981 5.8615575 1.0111932 -0.82434 0.22560754 3.3924136 -0.49128175 -2.71151 0.5652504 0.24833721 7.153024 -0.07404772 -1.3193803 -4.7028494 0.14614886 3.0331352 0.47852096 2.7386045 0.18920985 0.912044 -3.6515715 1.5308288 1.9575535 -0.78075016 -2.2842221 -1.4711177 -0.04437101 0.35086542 -1.392754 -1.0077345 -0.028796732 4.901676 -2.176176 -4.830114 -3.3640018 -3.4737146 0.43203318 -0.6510993 1.1040655 2.1372745 -0.60632646 3.6103086 0.7116463 -4.891629 -0.37849134 -1.5398788 2.088013 -3.3266761 4.768771 3.6621668 0.49227268 3.140015 3.4337883 -3.3775659 -6.437058 3.0991423 3.7276764 1.6650407 -1.1743938 -0.5658964 3.2920396 2.5021262 -2.0397215 -0.6046033 1.8437434 0.43024692 4.627191 -8.371493 -4.5614076 3.392486 -4.826033 0.23852956 2.736796 -3.3188467 -4.1886854 2.067375 1.6761657 0.16300175 1.9413698 0.3344775 -1.1129253 -2.4151406 -0.031000301 -0.6982581 -3.4187067 -1.0730232 0.703037 -3.542691 7.785681 4.5095053 -3.1754758 -2.01854 -1.501713 0.28582856 3.6413572 -1.9239736 3.590769 -4.4851184 3.8796306 0.111483574 -3.9145598 -0.2489954 4.4337378 0.56477535 -1.8507472 -0.47545052 2.8734357 1.1727785 -5.9030137 3.2227247 -1.051104 1.4222403 7.085748 0.46098828 -0.6137345 -1.9287496 -0.75258917 -0.5918098 2.5945816 -2.7856274 1.1962601 -1.9319458 1.8457335 -4.452796 2.6809366 0.50096494 -1.5259356 0.9226999 -1.2502714 -1.467764 2.3139117 0.25944895 -1.3200493 5.737733 2.2144675 -0.36843637 5.838678 1.6245553 -3.2387545 2.1411138 0.08892219 2.6601522 4.7052565 -5.073934 -3.6665058 -1.8730385 -4.042661 0.9536535 2.249486 -4.7529716 1.2101859 -0.6124681 2.359576 6.818587 1.7699263 -0.7065944 -0.0044568777 1.769149 0.10936728 1.6955427 -0.44164538 0.39805067 1.8878372 -2.3849216 -0.14161068 1.7093987 -3.5670798 -0.8335307 4.921344 0.5374358 -5.288534 -0.009619271 1.9713986 4.4760633 5.259743 0.070499375 -4.2827888 -1.1378961 2.465741 -0.3877705 1.6762336 -3.4030254 -0.35972452 1.6643602 -3.3713107 0.45653257 -4.010641 -2.291064 0.27281588 0.48587885 2.3130193 1.1253108 0.23959897 -3.6958013 1.2213327 7.1616745 7.359654 -6.0615277 -0.022147872 7.001877 -1.7889649 -0.5949176 -7.1468325 -4.0876446 -4.511499 3.587096 2.364509 0.7023592 0.12675682 -1.7122093 2.3468397 -0.023817822 3.3947303 3.1457698 4.1145988 -4.674037 2.7720835 -2.6319258 1.2682874 4.3757153 1.0067787 1.2219472	Propyzamide is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.
60546	0.59954774 6.9749374 -3.2751389 -2.5097883 2.3835266 -4.4300857 -10.175569 4.2883606 -4.595467 2.1732907 3.8565717 -7.281226 0.07452351 12.555695 1.8987256 -1.8591253 5.529764 2.823238 -6.906108 5.180208 -7.03139 0.4553305 -3.0792735 -8.00003 -0.92603064 0.54721326 -0.047427326 8.790778 -3.7410386 -2.1364238 -1.3881115 -0.28632978 3.7053697 4.222955 0.2967829 2.5794306 5.409051 4.1643906 -2.4767053 -2.0660455 -3.2684004 -0.70069015 4.1259255 -3.6874516 -3.3966887 -2.2250528 7.3616266 -5.434604 1.0390035 0.6866244 4.1901174 0.17661844 3.0294604 2.498075 -5.2690697 -0.8354933 -2.0584598 -6.053669 -5.4470687 -0.9961504 -1.0555204 -0.990876 -1.2716041 4.1345935 0.28241968 1.2293191 -3.020329 0.310218 0.32738334 1.416641 -0.1085408 2.241384 -1.1065079 -1.4260477 -1.4030819 -1.3117847 -1.6421007 8.912566 8.894212 7.66566 1.8518873 -4.017565 1.6436578 1.740368 -0.9927441 -2.8325129 3.2654731 -1.1588697 10.551315 -3.9660184 -3.4239318 -4.9322953 -0.64189494 -1.6589395 -1.310444 3.1335557 -3.7243516 -0.15312432 -6.2463856 2.2222893 -1.7696216 -5.3020372 -6.566133 -4.026316 2.5709686 3.2561595 2.044269 -3.3882544 -0.41172808 3.525005 -2.6213436 -3.1881213 -3.7367244 -2.5630744 8.778879 -6.8355308 3.0780911 1.7263424 3.2140117 8.065552 2.9980757 -1.0385793 -8.719836 -0.14632674 7.8758802 -7.870725 7.2153177 6.7954764 2.5777342 3.8572247 7.597671 -1.0644368 -10.597251 2.0277255 10.892293 3.4500382 -0.8520314 -3.6657853 3.574695 6.405839 -4.001294 0.6118455 2.8733196 5.933265 7.150232 -7.231498 -2.7681117 3.1685479 -7.971474 3.7289007 7.233299 -3.7470953 -11.597513 0.15125005 -3.5156803 -0.94819736 5.366476 2.4567897 2.4571896 -6.9614263 -1.5829207 0.32017457 -6.8330073 -5.4781547 2.2837036 -6.2340574 9.183065 1.9937943 -0.105914734 -1.7747239 -3.8535058 -3.0872529 8.26816 -2.2861712 3.6973436 -3.9469132 2.7833195 0.14860332 -5.765116 0.24961862 9.357912 -0.4808035 -4.3178167 -2.7637315 8.911237 -1.6496164 -5.9867764 3.8418524 -0.6123378 2.471839 12.9511175 0.1482478 -0.7924742 -3.5258143 -5.9584885 -1.2048889 1.79247 -1.4807448 -0.62822425 -0.57017535 4.260766 -8.423856 2.3812234 1.0140326 0.84115154 4.205545 0.75325936 -1.6749089 6.498047 4.521849 -0.29767218 7.475467 3.4753888 1.852878 7.343929 0.51352215 -1.6071672 0.77054393 -4.3528805 -1.5426048 4.276625 -10.988446 -7.572108 -5.287782 -8.670953 -0.6847782 5.1339836 -4.8171654 1.7355685 -3.9124336 -0.073649585 5.606582 3.2490358 -2.7592232 -0.61977744 2.7130158 0.039948314 2.9706223 3.4423885 0.35025477 2.3526127 -9.036531 -6.6723237 1.1337626 -0.4114767 -2.8873389 6.2778044 3.1546037 -4.5821934 2.4863708 5.685216 5.744441 6.441677 -0.67739236 -6.193276 0.51437694 5.3903446 -7.260138 0.426989 -7.645979 -1.5321304 -1.9825566 -6.39152 4.8282766 -8.693306 -1.2704219 -2.9336243 -1.6022183 2.4306912 4.5668855 1.0202787 -0.7723395 0.97658706 8.970524 11.761934 -5.3749304 1.6308668 3.0583377 -3.4565864 -3.4181929 -9.186021 -6.848752 -6.294635 4.5502524 4.306154 -4.3999476 2.7254918 -1.993716 4.0639095 -1.5281302 2.292894 2.0453925 8.899031 -3.0680509 2.2266927 -5.03596 1.7610105 -0.011109546 1.4184515 4.3453193	Gevotroline hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of gevotroline and hydrogen chloride. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It contains a gevotroline(1+).
9547135	4.580588 12.22692 3.5880585 -7.8176622 1.3714411 -9.695205 -3.708696 7.334936 -3.653879 5.8196115 9.58528 -8.36476 0.9664378 -1.8310325 -0.8439151 -3.914493 1.3886731 6.298464 -15.796881 3.0557964 -7.5732923 -5.9471903 -2.0417314 -13.834554 -6.741861 6.445311 1.0967883 11.4288225 -7.387135 -8.254602 1.1725513 -5.7597113 -3.8566282 7.925376 12.128741 7.909213 -3.5020719 16.229298 -3.1935394 5.0213165 -3.408198 -6.821582 -3.2550945 -5.9023037 -12.39768 1.5291579 -1.0058864 4.9845257 -1.3885736 8.493447 10.870065 4.858312 7.9725 6.509794 7.4711375 -8.514383 1.8238602 0.5101355 -2.30225 -6.7425036 -0.5583801 -13.96141 4.882014 16.816027 4.7410073 0.30925488 2.8583353 -3.5055995 6.830496 -1.1778293 0.86610305 1.3946505 -8.448046 7.0566673 -3.2764015 2.3928895 -5.5245337 9.734009 3.5376492 4.2616224 -8.114679 -2.1539726 1.3944604 7.6363363 1.8926872 -1.7135448 7.225736 6.5052185 17.380148 -8.129056 1.5069937 4.518433 7.2452335 -2.124007 -0.8284945 0.7949006 4.46586 -1.2283431 7.1620135 6.756079 8.814476 5.5679617 -8.049985 -3.1995203 -9.403197 3.3034878 0.4964238 1.9480997 4.1574597 11.054045 -6.337516 1.7316042 -11.681019 -2.4193265 3.9279332 0.13803682 -6.4649296 4.8903985 8.1009655 9.714914 14.520839 4.3248177 -10.329118 -0.656986 6.6463575 -18.657389 11.826756 15.747322 -1.4919217 10.868216 13.067834 -5.606194 -7.5076256 7.2799754 13.178043 -3.6234295 4.5439386 3.68115 18.916815 2.824098 -8.0836735 -0.50113136 -0.6781366 6.852745 16.83761 -20.346004 -4.145992 16.00625 -12.486052 2.7141354 5.3213177 0.82984823 -12.807031 3.377312 -5.141959 5.653184 9.587211 16.077417 20.178825 -3.5594215 -14.444775 2.6661286 -8.745939 -8.355942 10.466941 -0.5587731 12.447874 9.456395 -8.32172 8.928414 6.7850986 12.280263 1.1424613 -0.69263613 -4.338534 -0.78309786 19.765785 8.059604 -10.8416 -13.368565 -0.26407415 1.3772091 -7.6946626 1.8790076 9.460421 5.228192 -0.25273645 0.69261134 6.5886054 8.505458 3.2169578 16.927563 -1.6459087 -1.299872 0.48404837 3.4293928 4.3403664 6.6581326 2.87468 1.7394273 -8.243706 -1.2586535 5.9593987 6.253578 4.699357 -6.4346194 -0.26380554 -1.1066718 1.6361873 3.522692 -2.8104331 -0.5733939 4.4109545 -9.4128475 -1.5812287 0.12389663 -6.189066 -1.2578211 14.4868355 -5.173989 -5.066508 6.8425717 -5.275503 8.058787 -22.332842 0.4835708 -7.8050313 2.9582448 -6.1440473 7.3727956 2.8347075 5.1524415 -5.21444 -6.747728 2.1524997 -1.065934 15.376396 -1.0352004 -8.638799 -3.1869771 -0.15342195 -2.1576319 4.641135 -5.4314375 8.569331 3.807199 -1.0279408 -2.9511735 -2.9502547 10.489088 8.424395 0.84445083 -0.10465184 1.6587504 2.257226 -4.229443 7.7924633 -11.825094 -7.771326 -2.607886 2.9697175 -7.534366 -0.082677364 -5.74398 8.167478 -0.8768417 2.8561096 -6.295261 9.6387615 -6.5093274 -3.8735125 -1.8361752 0.74452925 -1.1166434 6.774716 17.827353 -4.8423867 -9.276642 8.748243 -2.6445024 -3.891442 -0.8159231 -5.081666 -1.7178065 12.720077 1.9786682 2.0712326 -2.9782643 9.162596 5.4092255 9.634694 0.23593442 10.573902 -3.9180937 5.37372 -9.389693 1.6645979 0.80888784 5.5665135 7.414058	1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as 9Z-octadecenoyl. It is a conjugate acid of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
71464642	-3.6465294 8.79196 -0.6208706 -11.29421 2.666251 -16.914167 -5.696653 6.837678 -8.736366 1.3099458 8.61969 -12.797995 2.4500065 2.5882244 1.2569318 -5.112493 -0.3713291 1.4190507 -16.62686 8.602521 -13.46564 -8.600913 -3.465147 -13.6325655 -2.6908007 2.4453604 3.9284503 8.783997 -7.3687625 -9.447763 -0.627974 -6.0931706 3.8720465 7.4076633 2.7560515 8.8250475 0.16176379 7.208834 -0.9167186 11.9224415 -3.850926 -0.38050625 -1.251582 -4.135782 -12.845235 -3.2352657 5.9861836 2.617286 -4.412494 11.038873 10.753746 5.208134 2.156576 7.6639924 3.746736 -3.733035 3.4733872 -2.6108692 -4.1181297 -3.939972 -5.20326 -4.4366374 8.853153 5.777363 -7.622961 7.5392346 3.5852249 2.9342017 -2.0136743 3.965479 0.23231311 9.77043 -8.70883 0.9560989 -6.2389874 -0.2589486 -8.433839 3.7427528 5.723804 14.776418 -8.068591 -6.3011518 -1.587688 7.162166 3.8064392 -4.6770167 4.6400223 3.9156573 12.761508 -1.1451417 -1.6636267 -4.191748 -3.3245838 5.3563504 -0.71572626 2.5558898 -0.12400249 -0.045963794 -12.847192 3.7941093 1.4910147 1.3681644 -9.859968 -8.450587 5.525606 -4.5144806 -1.1711035 -3.3302312 0.58886075 7.770125 -8.01955 -11.5633135 -11.3090515 0.68882406 8.330651 -7.3084936 7.5895505 6.8756075 4.9970956 12.353933 4.5785303 -0.867459 -12.682946 -0.57587224 12.663931 -13.937941 13.712453 17.69163 0.16131075 4.278772 18.927923 1.1733831 -13.10857 8.994045 14.224715 -0.39411598 -6.0760937 -7.434771 15.45032 3.9165285 -4.3430295 -3.3481915 3.187978 11.949733 20.11277 -18.064354 -2.7039442 6.8726773 -14.589625 2.4051375 11.761639 -3.8313081 -16.604698 5.186778 -3.9406102 0.8748003 12.653628 4.555857 8.886028 -11.182496 -10.203921 0.74058366 -6.683822 -12.306774 8.614837 -11.103044 20.993763 6.5157413 -5.571221 -2.2816896 -5.2848487 6.559989 7.596945 -1.262461 1.584488 -7.8520465 18.301683 10.095298 -18.22519 -17.15247 15.259022 -3.6576035 -10.244283 2.556081 13.187355 4.2220078 -8.32265 3.6510808 3.7321148 7.2479863 16.434227 6.606239 1.9148617 -8.860461 -8.440151 1.6205525 6.2707496 3.993057 0.5433947 -4.8798065 -4.511946 -14.949691 5.062925 5.459925 0.18352136 -2.3428016 6.8195415 2.6175416 11.556243 7.4704537 1.4669285 7.743282 2.81774 -0.89732313 7.025257 6.387863 -12.545576 2.9669738 3.6048355 -3.5085695 1.5057025 -3.7375925 -9.419315 1.1354128 -18.989073 1.176401 0.6849498 -0.38870642 -6.9164324 3.8463647 0.95073026 10.652579 -7.0796127 -5.2121506 1.1223221 2.706322 4.153975 0.34611338 0.1325536 1.2016808 5.0238156 -3.6703744 -2.6627936 -1.7933053 4.468197 -7.329615 0.6405629 -1.78994 -8.569435 7.4325485 9.993415 9.448592 0.5871849 5.1342506 -9.425469 0.043964863 12.166696 -10.580418 3.7530272 -5.2916617 1.0724936 -9.5535145 -7.363323 3.162177 -3.2894096 -0.21792695 4.5828257 5.465529 8.919832 -1.6314559 -0.5203494 -0.6419402 2.1649435 12.308716 18.290886 -5.037644 2.6195738 4.985207 -3.310618 -2.562966 -10.57619 -8.130715 -6.270624 10.371145 12.783235 -4.6805353 5.1202536 2.7700207 9.39027 -3.1674402 14.463602 -0.20973732 12.138131 -7.6354213 -1.0267439 -10.3013525 2.7554326 0.122547 6.018363 6.533193	Lys-Thr-Trp-Tyr is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.
6971294	-0.48750383 3.1190069 0.5197146 -3.1105447 -0.35688227 -6.421003 -4.061062 2.8851073 -0.9559567 1.390294 6.0940204 -5.407558 -0.06389138 3.8638427 -0.12218356 -1.138076 -0.9216476 1.7727972 -5.7997346 2.557231 -5.445027 -2.9883645 -3.6500604 -4.274945 0.5256885 0.9892313 0.02812624 3.3026884 -1.7209653 -3.9599454 -0.5465919 -3.8975623 1.1338655 1.6776232 1.1436775 2.0937214 2.4092417 1.584465 0.41631088 2.2374465 -1.8030719 -2.4025416 0.70957285 -1.0574045 -2.4278233 0.8856048 3.5473177 -0.9521378 -0.89490545 2.5204725 6.194211 0.28494665 2.3600838 2.583657 0.087363824 -0.9843266 -0.60450304 -3.2852993 -2.284044 0.017424762 -1.1119996 -2.2756555 1.0156823 1.1356006 -1.9805483 0.72751576 0.86181056 -0.2681999 0.8609217 1.3533525 1.8146653 0.99099374 -1.1286933 -0.3079916 -3.44258 -0.85850114 -3.4959202 2.3306847 2.2478771 4.534916 -1.2342918 -3.712595 1.2003689 1.282203 0.005564332 -2.2758634 2.3912926 3.2164056 3.1907024 -0.709359 -0.95094454 -1.8557172 0.077544205 0.3691635 -2.1229575 2.0953333 -0.21469064 -0.010247149 -3.1756501 -0.28326786 -0.4878633 -1.1609267 -4.387456 -2.112446 1.2068357 -1.3293984 0.5765193 -1.6922531 -0.3617645 2.2923725 -1.6345321 -3.8822353 -2.0382335 0.74170536 5.096361 -1.3781942 2.0880623 -0.23006369 3.2997985 2.5870738 3.4895148 -1.1992171 -4.8397675 -1.655486 2.2239044 -3.2126508 4.3961983 5.5665555 0.6591923 0.46590453 3.6721318 0.8643565 -5.063629 1.3942891 5.063299 2.5376 0.9137211 -1.2212573 4.9591427 2.1478887 -0.14260313 -0.51699394 1.7539926 4.1844034 7.4134116 -4.056305 0.16624536 3.9487495 -2.1552002 0.5420059 4.103862 0.39432386 -7.2880282 -0.49088985 -0.5986545 1.1987345 4.34635 1.8378359 1.2721926 -2.0000067 -2.6853895 0.78556496 -3.363976 -4.0428395 2.7426567 -6.083293 7.5175376 1.8784021 -2.9694726 0.9583936 0.15911594 0.3731484 3.6262863 -2.0041578 1.952678 -1.784461 4.528136 0.7069411 -1.7131734 -1.4666007 4.6007166 -0.73804164 -3.8449996 -0.46618676 2.5493612 -1.8168831 -3.49862 1.8636968 0.21375543 1.715635 5.512138 2.3075762 -0.045808077 -1.4230754 -5.1724105 1.3452284 0.07037735 -0.5788971 -0.08984172 -0.81841826 -1.7810166 -3.3591 0.1713705 1.8078581 -0.11367154 0.69717354 2.471835 -1.7624242 3.3062415 2.1865602 0.2373129 1.3708544 0.4963809 2.0664425 1.3374568 0.608309 -2.5881798 1.7151849 0.24261141 -1.5246221 1.4053499 -3.368747 -3.1535783 -0.3082732 -5.878434 -0.9507019 0.9813434 -1.880996 -1.8341768 -0.70484734 0.577212 4.8487144 -0.43155643 -0.09769485 0.11579409 -1.7588664 1.2030622 1.2778258 -0.27693313 0.10713677 2.7722962 -2.7604685 -4.5111446 -1.4007174 2.2546334 -2.468001 0.34146115 1.7710962 -4.085582 1.8159201 4.156408 4.3199587 2.1421432 1.315597 -2.5871706 -0.16241655 1.5513264 -5.5898547 1.0446823 -1.8787341 1.3882406 -1.4839394 -0.98292625 0.867021 -1.9518845 0.18706162 0.7731268 0.07646362 2.766877 1.4782301 0.8513764 -0.18536595 0.9704743 5.0473065 6.6503606 -0.66079056 3.0608957 0.44899666 -2.8983412 -1.1207414 -2.6515367 -3.071505 -3.7214007 1.3875728 4.3486056 -1.5850816 0.12534148 -0.39258903 2.9106562 1.1366936 4.0135794 0.9072933 4.512248 -4.2214365 0.4366176 -2.9409487 -0.37644503 -0.86448497 3.185985 1.3049712	L-mimosine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-mimosine.
71728352	-0.85363376 3.4930906 -0.21835497 -6.454786 -3.451452 -7.944235 0.20806168 1.2875704 -2.5521307 -0.9965366 3.9343634 -6.2296877 0.871596 -2.0252585 -1.9015326 -2.627742 -2.1927826 -2.0323563 -7.076181 4.185135 -6.6834517 -4.882656 -1.6130117 -4.889783 -3.9054499 0.5304743 3.354357 3.1358247 -2.3055506 -4.936437 1.9738322 -3.2477565 -0.24457826 6.6048107 3.981979 4.7771287 -0.65795344 2.4310858 -0.6584468 6.792799 -1.7109323 0.6295086 -2.9488103 -1.9462221 -6.87236 -0.7888279 1.1221523 1.7427638 -1.9225743 5.018189 5.495286 2.22235 -0.7986387 3.2341862 4.0416355 0.40467364 4.42378 2.4043574 -0.46216926 -2.9141097 -0.93788874 -4.561351 6.4309034 5.347826 -5.827697 3.6070337 5.885057 3.7208352 -0.8034474 0.94340706 0.11235885 6.094716 -6.7979546 -1.8932595 -3.6676652 -0.5153981 -4.982895 -0.46164817 0.9771677 7.0360937 -6.504372 -2.7116046 -2.5713878 5.1884274 3.9772449 -5.1152444 -0.8353634 3.4466476 5.4480157 0.40387905 -2.2569797 -1.5845817 -2.0998213 4.7831273 -0.7199079 3.7203183 0.95765865 0.9007896 -4.1742325 1.5485415 2.8547552 0.3435877 -2.5271306 -2.8228822 0.5462172 -4.2001286 -4.4698825 0.554215 -2.492037 3.0232735 -3.429313 -6.224981 -5.186863 1.4314594 1.4126892 -1.2817512 1.5445473 5.302909 1.5468674 4.2700787 1.1919025 -0.30166748 -3.4488714 -0.1041002 2.5984862 -5.1231103 8.540303 7.5545964 -1.7240002 0.7153773 7.568158 1.4378923 -6.3545475 4.777277 5.2943506 -2.0652988 -2.801164 -0.104435235 9.763017 -0.4272075 -0.9740549 -2.7427092 -0.19228634 3.6201878 6.71253 -8.901289 -1.6218268 3.386138 -3.5490487 -1.148231 0.52095944 -1.3600347 -5.14921 3.7514353 0.7959286 -0.72585493 4.3190985 2.4640396 3.993638 -3.8964028 -5.4801908 -0.28206724 -1.7016312 -4.8802376 0.6965125 -4.9262967 9.124898 2.9768825 -3.2132947 -0.73786217 -2.9808779 5.46589 1.8655294 1.5094013 -2.0494308 -3.0847936 8.958316 8.059658 -7.846194 -9.628902 3.5796056 -1.8775158 -4.116827 3.575116 4.729697 2.4325538 -2.0723345 1.4544948 3.3493538 4.7758226 5.099588 4.628052 2.493104 -4.8621597 -0.28729337 -0.767292 3.895393 2.0901031 0.9995145 -1.4010687 -2.857902 -0.9400165 1.9641415 4.4373803 -1.0160236 -0.9971613 4.9474945 2.3317792 3.9272163 2.475639 3.0388677 -1.6242596 -0.804664 0.89617604 1.16141 4.153066 -4.6122804 0.7838388 3.3631012 1.1175791 -0.2176185 1.4937177 -3.2833369 2.614378 -6.629208 0.502846 -3.2294416 3.2840075 -5.5004354 4.7546663 1.3292837 3.7995372 -6.497399 -2.2867916 3.9257452 1.0656286 2.4885292 -0.35438195 -1.7559147 -0.036797076 1.1955974 2.3160918 0.62865674 -0.63796556 2.5417614 -2.6860392 -2.3461568 -1.4463902 -4.226685 0.56287706 5.9661365 2.3084714 -0.55400264 3.5318875 -2.5366144 0.43337983 4.4379587 -1.0396258 2.9683175 1.8505356 0.81966513 -3.6297307 -1.8432348 0.9895962 1.3270067 1.7602828 3.5238085 3.44624 4.772348 -3.5782988 0.09235218 -1.4629816 0.6997858 2.231424 5.95066 -1.4652869 0.26895595 1.0158635 -2.533921 -0.86337996 -3.7581115 1.3089777 0.31080407 4.4204125 5.4730687 -0.20887123 -0.51893985 1.8766452 2.4400325 -1.8037381 8.240211 -2.5467849 4.989409 -5.9615083 -3.6685576 -6.985822 -2.2454817 -0.0899626 3.220612 1.8786376	Thr-Ala-Ala is a tripeptide composed of L-threonine and two L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine and a L-alanine.
44229079	4.2387404 21.22149 3.7422562 -6.831453 6.574181 -28.551573 -5.59422 13.914194 5.8790836 13.382097 21.298649 -17.318241 1.1879361 15.459271 10.962646 -6.8998857 11.0826235 -1.2963413 -38.424812 18.666292 -19.543898 -19.734465 -17.266964 -17.935026 -16.425993 5.133772 5.496115 22.74761 -8.051084 -14.229608 0.5112858 0.18668243 6.013366 17.51905 20.079788 9.031504 5.9403605 17.550848 2.225895 0.66171366 -12.023948 3.3240597 -6.5915346 -11.936824 -14.768863 -1.958832 11.2335415 -3.329587 -0.48494816 11.741883 22.216366 -1.5305703 11.469004 11.701728 16.591095 -2.5860639 -1.8816408 -0.5720773 -8.753576 -14.1487 2.1899626 -11.026663 9.881218 16.704618 -5.93463 -2.4648201 6.5425286 2.6827798 5.2260575 4.9203773 3.4447918 6.82563 -21.529682 9.261446 -2.644366 0.2829021 -23.099895 14.699641 10.055068 11.214336 -7.274983 -11.437962 -1.869662 8.254138 2.44656 -3.6248024 8.206809 3.3947601 20.108784 -11.64722 -5.8533487 -5.7448163 7.614712 4.168756 -4.7134786 -0.5071641 15.740952 -2.9280202 2.2150104 2.4291174 11.174111 4.031478 -14.859519 -2.8083806 2.025284 -1.3482159 1.2663387 -3.8497775 8.3595085 19.343409 -18.871988 -5.9507556 -13.167964 -3.9596255 17.293215 -4.574864 -3.2110014 2.2306964 13.055808 15.60536 18.66708 -2.2997954 -25.188492 -1.4280319 15.324231 -24.161066 30.597937 15.975659 -8.061502 20.743982 11.506949 1.7673056 -22.363068 18.334085 30.603868 3.6418302 6.482231 -2.833848 27.734982 21.155754 -2.3017495 -5.553737 3.5204997 17.216763 30.108755 -25.954153 -8.511015 25.009787 -25.332518 4.3196697 19.379368 -0.9513626 -29.671944 5.9249406 -8.233827 7.875881 21.012377 19.594166 22.937578 -16.11964 -15.322209 1.4950349 -21.120861 -9.907996 13.426179 -12.773404 34.448795 14.338296 -16.093096 -5.7886467 6.198669 12.827876 15.0602455 -7.2141137 2.4107933 -6.373717 25.026798 9.241216 -3.0780504 -0.53288645 3.3958461 -4.8318653 -11.233586 -4.356086 16.57478 -0.7856885 -5.117697 -3.5897744 1.0259509 -1.9123294 17.238337 9.270182 5.9609375 -4.713269 -6.4577146 9.089387 6.394754 -7.069951 -2.4538534 -2.6863942 -4.898382 -12.640481 13.923102 16.873877 1.7165686 2.878599 1.7601483 -5.2468653 14.579058 13.370102 3.5731401 8.036606 0.7803295 3.129417 3.7510455 11.914318 -5.2455163 10.377144 11.348039 -2.3853388 -1.2208955 -11.746366 -11.164378 8.2704115 -16.57231 -10.535979 -2.5486357 1.0140939 2.9727707 -4.8036275 2.0147972 17.501396 -5.803984 -6.1561384 -3.5138593 1.5298162 14.020124 -4.156928 -4.281309 -7.280991 5.916508 -1.6440653 -3.0497427 -5.506979 12.741102 -1.9847158 0.8534714 -8.939504 -4.036967 -0.5001312 13.203721 11.2724495 7.3000383 1.3046912 -4.674787 7.2278357 4.7787137 -22.721329 -3.935577 -4.464235 -3.802427 -12.595238 -7.943533 -0.64887536 1.912457 -2.874517 9.962492 4.6067104 8.176888 -4.30459 1.8095587 3.8250735 12.907103 2.1924531 24.374815 3.8616052 -0.38391715 -8.637245 1.2544515 2.3156757 -3.1940691 -7.8278427 -11.016898 4.3948507 14.726394 -13.023912 2.4572635 -6.365006 11.171435 -4.628788 12.6866865 -4.22674 16.888123 -6.320922 3.0718849 -18.249918 -2.253406 7.1525693 8.145888 8.843971	5-hydroxyferuloyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. It derives from a 5-hydroxyferulic acid.
138911168	2.8413532 9.585401 -6.4439235 -8.028965 0.097194314 -3.1225529 -12.786043 6.371449 -2.1110575 2.3177838 12.06376 -11.591417 -0.58130217 17.41057 3.7914715 -4.799354 10.3024235 1.0770805 -11.164442 7.449324 -6.35836 -1.9268943 -7.852416 -7.7752643 -3.4025283 -2.1193256 1.4205463 13.620876 -5.3698792 -7.718215 4.166071 0.43466055 2.8435118 10.870654 3.453709 5.8892674 5.944746 4.5363812 -0.31650427 -4.2953215 -3.4307265 2.7673392 3.4937482 -5.612008 -2.919798 -1.4345889 10.725143 -9.239369 2.7870655 3.0909202 7.6485734 -3.179208 4.496734 3.7256627 -3.2100859 2.2465038 -2.4795332 -1.6047697 -8.520672 -3.594077 4.977066 -2.120478 -1.7302458 7.08327 -4.4652286 -0.37554848 -0.50278395 4.865298 -2.7730274 4.5689125 -0.15665703 -1.114259 -7.944359 -3.2601435 -2.778477 1.4144627 -3.6929162 10.400797 13.682895 13.038951 -1.9953965 -5.6677613 0.13950008 9.288251 0.46744302 -4.9741826 0.40585095 -3.5261588 14.656863 -8.602998 -6.4858184 -5.7962093 -2.269875 0.93303746 -2.6890843 8.442941 -1.6160353 1.4458793 -7.077156 4.7309437 -0.4895056 -12.314356 -9.837241 -0.6159258 3.8276575 2.0050807 0.719548 -6.790403 -3.4711683 7.8934894 -5.261706 -0.64036465 -5.047493 -5.906702 13.177246 -8.306832 1.9675033 4.3629274 5.415312 10.689273 3.53794 -3.0728526 -5.7992845 1.5482912 12.469932 -9.5549 16.96953 6.077529 0.018142998 7.6864758 5.676775 0.28679478 -17.12987 8.601633 12.716955 3.7086682 0.33408922 -2.509577 8.6976 12.655045 -3.2308114 -3.79995 -0.9184905 5.144361 7.188957 -8.919903 -10.048282 9.366542 -10.535232 0.14116651 6.995617 -4.182444 -13.519109 1.8403316 -3.2746406 -5.129856 3.1782203 3.746621 3.7983928 -9.515445 -3.3230295 -2.0503573 -15.474932 -3.4459426 2.1645603 -9.577597 14.199065 8.174912 -5.2465405 -6.205923 -2.1367123 -2.9263575 11.544138 -2.3692899 2.3237288 -3.408867 0.46145245 4.9331374 -4.847534 3.1894414 7.5294447 -0.5517178 -2.4376082 -0.8734646 6.8509135 -2.7834542 -7.998168 8.925332 -3.364375 3.864033 13.92131 -3.6978464 -0.06090212 -3.8734055 -3.4306664 -3.4174643 -1.8894023 -6.1424375 2.8790724 1.0668936 9.128435 -7.247501 1.4957042 3.8115077 -1.5266769 8.268503 4.906059 -3.0643764 8.693776 6.6453843 -0.08523001 7.789604 4.040868 7.9618826 7.495142 3.7557032 1.8137836 2.0164719 -7.315622 2.3408775 8.081822 -16.408848 -11.130438 -6.955411 -8.7942915 -2.5171847 9.214113 -9.466399 2.1454947 -2.8828683 -2.9193702 8.741463 1.153934 -6.752495 2.358359 4.580001 -1.904424 1.2635736 3.0295405 -0.8725678 1.8319178 -9.403041 -10.079459 -0.95801103 -4.1966844 -2.7981863 6.424368 5.0639486 -7.444666 0.22156289 6.851544 8.200121 12.217319 -2.0245075 -9.696569 2.2706413 6.989346 -5.823371 3.3352714 -11.351807 -2.2921603 -3.1047008 -10.186566 6.4091635 -9.715034 -0.13758036 -3.6369576 2.6388526 3.8550205 6.072674 4.155177 -2.9442358 2.6518586 12.986892 14.167267 -12.218709 1.8984611 5.0982847 -5.3924737 -2.068329 -14.215491 -4.6327004 -6.1306906 8.934176 5.988098 -4.485832 1.5713649 0.15342978 3.8594842 -4.494147 4.861981 -2.4980903 12.976898 -6.6174154 -1.0335455 -12.448486 0.7669517 4.3996105 -2.0972831 4.428089	PA-16-0081C is an organic heterotricyclic compound that is N,1,4,4-tetramethyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide substituted by a [2-methyl-4-(4-methylpiperazin-1-yl)phenyl]nitrilo group at position 8. It is an organic heterotricyclic compound, a N-methylpiperazine, an aminotoluene, a secondary carboxamide, a secondary amino compound and a tertiary amino compound.
5312786	2.318272 3.7160683 2.0812333 -9.862336 3.0294926 -5.8203926 -1.9483631 8.558221 -6.825737 4.292981 5.071034 -11.66797 0.33703744 -5.0735373 -2.7914534 -5.750102 -3.0261757 7.818481 -10.884618 -1.2438949 -6.985741 -4.618287 -0.35379112 -18.93484 -2.4809701 12.012301 0.6643017 10.603147 -7.8984003 -6.115055 1.29039 -6.1452293 0.2537235 7.6535177 8.108235 7.8740335 -8.408644 20.514742 -3.591991 10.393823 -4.1395864 -12.832478 -0.33801883 -1.7109027 -13.696571 -0.31627813 -4.321745 4.9632025 -0.96310836 9.30027 8.328612 5.156326 7.56805 7.7523956 5.957549 -10.497753 1.8868201 -1.8532772 2.2387006 -4.118991 -3.0617666 -14.555076 1.0691942 16.22718 8.665736 -0.078009784 -2.1719806 -1.3227689 3.6015656 -3.3674672 -0.31337616 -3.1877954 -4.511343 8.919612 -2.7146375 -0.65263796 0.0534385 7.79253 1.163889 1.0148968 -9.351995 -3.6513379 0.49481872 8.551665 3.2094355 -0.0055350363 4.27337 4.5580263 15.478636 -7.8222346 3.265438 9.837287 8.312576 -1.8121595 1.567536 -2.8738265 1.2810525 -0.8133677 6.5452943 11.543257 7.2394934 6.991515 -7.215378 -0.85010636 -12.222949 7.905428 2.7387393 3.7080595 6.238146 11.947471 -5.925825 10.055181 -9.934084 -2.432097 2.1523423 -2.660705 -0.947258 4.951775 7.0849595 14.125144 15.268127 6.4579 -11.449224 -0.7191858 4.1985145 -18.443367 8.278604 13.177315 1.6913663 6.94571 15.110042 -10.726278 -4.370187 4.6277237 8.6912985 -3.4050925 7.483575 4.218528 18.636621 -2.1384766 -10.541513 2.6721683 1.4765311 7.03457 15.14277 -20.119122 -8.800171 15.431411 -11.192247 2.5021248 5.997818 -1.0552036 -7.9498067 3.945481 -8.406321 6.485725 9.047953 14.355875 20.028738 0.36651516 -13.167728 2.608687 -8.242347 -9.93872 10.138832 2.3489752 8.270231 13.2114 -5.2700143 10.269769 5.496028 10.363394 -1.522319 0.4479932 -3.5083828 -1.38139 18.337738 6.452139 -18.012533 -17.830057 1.6792259 0.85963494 -6.670843 1.917672 9.857165 6.8828225 -2.602451 0.5472488 7.4280095 12.702116 4.3602805 16.67079 -5.0156746 -0.1275309 -2.104709 3.0363283 0.6599021 10.158037 8.112391 1.9366436 -11.060531 -1.5060018 5.08886 5.7214336 2.2553043 -12.7750435 1.3750908 0.55302006 -0.20713311 0.5192926 -5.359457 -0.5951711 7.311573 -13.770001 1.2395936 -2.9874616 -11.616454 -1.871584 12.484344 -5.68958 -4.9865475 7.838251 -7.502653 6.861482 -24.655401 2.56466 -6.6026535 1.2334244 -9.137549 11.0121 -1.2287558 2.1856554 -8.747997 -5.0319266 -0.5560668 0.7203716 15.366805 1.757463 -5.563399 2.9560359 -1.6233767 -6.024992 3.6669161 -3.196972 4.6922445 4.922695 4.326331 -4.159458 -5.849492 9.85306 8.699467 -2.376924 -2.3643007 3.3623002 1.6939017 -4.3006 8.019157 -11.70499 -10.503827 -6.5879197 0.7831245 -8.939975 -0.090544105 -5.456744 6.9873123 -1.0240034 1.7148017 -10.652556 10.057567 -4.5338044 -8.873761 -4.6174264 2.5540297 3.9720962 0.46949232 15.915283 -6.6731834 -7.0262923 8.967666 -6.888275 -7.906042 -2.3944356 -3.5868735 -5.606888 11.417279 4.149428 1.907783 0.48221612 9.239807 8.251268 11.066445 2.5846443 7.1996846 1.1409664 4.6701255 -10.040796 9.244717 -1.4721348 7.7018247 7.9569106	Omega-hydroxyoctacosanoic acid is an omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. It derives from an octacosanoic acid.
21599924	3.2846327 8.3576 3.20228 -3.2072217 -8.278975 -19.529774 0.24977104 -1.1784521 14.400981 14.780238 7.945587 -10.428015 -11.912306 20.300447 8.927388 -0.99537694 23.555325 -10.603933 -34.417152 10.933472 -8.14179 -26.724314 -14.834787 -5.6617985 -18.84166 4.55985 2.2367811 24.67127 1.7298764 -11.752278 3.829832 2.2077327 1.7505482 14.761178 29.120768 -0.5698883 -3.8997889 13.50872 -4.9808517 -1.239334 -15.70003 6.828522 11.095746 -6.2337556 -6.688427 -0.45618522 0.94952875 5.340967 -1.2438704 24.069744 11.907249 -10.689599 16.052992 0.5991829 17.812172 11.83968 -5.5872016 16.01851 -5.6016846 -4.673086 13.293383 -14.847782 -0.81175816 22.783085 -9.801428 -5.9313827 7.934952 7.754087 3.5237277 -13.236835 -6.8126335 6.219105 -21.08763 6.0606403 6.151184 -8.502289 -16.430017 20.288479 4.4495835 3.8324425 -12.162011 -5.6416273 -5.1122394 11.239333 6.7495003 -7.249267 12.96397 -4.084237 16.824966 -5.6465297 3.5368514 -3.2592938 -1.6049737 3.4116023 -2.0916386 1.7667783 9.535184 8.354077 -1.756157 -8.442517 11.83603 -10.320448 -17.104212 1.4884986 14.615658 12.387017 -8.951736 -5.125635 -0.77116096 15.225735 -16.928724 10.993929 5.459581 -6.4511333 18.775562 -16.098269 -4.8547096 4.374048 16.355108 17.25066 12.4665985 7.6333184 -10.662463 -4.6668024 12.897268 -32.977043 24.258713 11.223605 -17.572863 18.380863 1.3740559 2.982378 -22.930794 18.08757 29.407557 8.546286 8.268107 1.6148065 25.130562 21.291222 -17.83322 -0.7506838 4.232407 8.520974 22.254692 -17.804775 -16.42729 19.622404 -20.136524 2.2835138 1.4325473 0.4857828 -18.613379 9.232567 5.685304 4.073686 20.618988 15.428339 28.339794 -10.355143 -22.87588 4.7426715 -13.061693 -5.6132298 -10.002218 0.3724665 36.06046 13.463871 -18.576101 -5.0884395 12.066364 20.569881 5.843575 1.1583601 -6.7105265 -4.496007 11.850483 20.820145 -6.2655745 1.2561182 -13.187105 4.872131 -17.554539 0.04065501 6.756176 -3.4286757 -3.2644422 -6.0259514 5.2924457 -0.020604245 12.189856 11.923156 7.108304 -1.6185973 10.30308 10.265848 9.243348 -1.7431197 3.9585333 7.933927 5.877286 3.7996714 10.895326 20.539894 7.9502068 3.31898 3.1164348 -2.0091677 3.1924706 11.89105 2.668551 -1.2532941 -15.221427 -12.833233 -1.6136973 9.635905 0.9311233 -0.43424177 6.7091203 -3.209821 3.2177887 -6.420788 -5.3114295 8.984126 -6.447369 -17.538015 -13.611142 6.129524 7.9098053 10.070991 2.2523992 4.8630366 5.679055 -1.3838431 -1.6351353 4.515786 15.139801 -2.305423 -16.965807 -18.218426 -8.897577 1.5287476 -5.9015937 1.1149744 1.7554592 3.070741 -0.17010988 -0.34333897 -7.132998 -7.2042933 4.901868 5.3469224 -8.565189 8.409153 6.551823 15.7568 4.8118057 -18.013712 -4.601025 5.9896193 -16.400578 -2.6675358 -4.526054 -1.0113981 -1.5216761 -6.5609317 10.835314 3.455133 14.924588 -4.4023595 0.564052 -3.3564813 -1.8347596 9.479343 21.579407 12.47312 -5.8480997 -3.1665719 3.7272744 -0.3117537 -12.583777 -4.5916643 -1.8285817 -0.8040053 7.147899 -14.065112 -18.489983 -6.2046676 22.791674 10.192328 9.444648 -7.3719707 31.447634 2.240022 -2.9076934 -27.637108 0.6112014 -2.7789085 10.531418 8.605158	Ginsenoside Rg2 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, a cardioprotective agent and an anticoagulant. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative, a 20-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
40468157	-2.0706954 5.605737 -1.8103 -4.2360835 -1.2991512 -7.6368904 -6.9642787 4.218039 -4.950203 3.3700006 6.4536033 -6.667751 -0.59847313 6.7435107 3.9662166 -3.8445106 2.8375864 -0.15155844 -10.038944 2.6327114 -5.2193966 -4.084296 0.08034528 -5.501956 0.41885355 -1.9705036 -0.8791923 7.812053 -1.6322397 -5.9039187 -2.683975 -3.3228285 2.4208598 1.2004018 0.39030513 5.4473443 1.5579793 3.0692062 -0.0643993 1.784352 -2.359289 1.4788116 1.5956811 -5.227725 -2.1289616 -1.0107896 7.3757277 -2.6618333 -0.61601514 3.7520173 7.5056953 0.77958804 2.9657636 3.820003 -2.6432474 -1.2523872 -3.1335282 -6.1605926 -4.60784 -0.19459169 -1.2178074 -1.0353533 -0.264327 1.1705818 -2.17524 4.345904 0.8765967 1.1502391 -1.0102103 3.0597851 1.2102708 2.5433545 -3.0656986 0.9702334 -3.1245606 -2.4536474 -4.311531 7.9864683 5.799395 7.498869 -0.032158077 -4.309539 1.1583104 0.8326606 -0.82389045 -2.8314724 1.9650332 -2.254489 7.906329 -0.53664404 -0.8670103 -6.4675956 -0.6315801 0.9617431 -0.26684046 2.4298658 -0.6099382 -0.2891102 -6.536153 -0.51609486 -2.1446507 -4.907098 -5.964869 -4.5684185 2.4396505 0.74545187 0.044501234 -2.9753025 2.5310652 -0.6983726 -3.3137023 -4.262625 -5.622672 -1.2988286 6.50313 -3.933744 2.9363878 1.2729894 1.666325 7.1726894 2.302907 -0.3258906 -5.1705704 -2.3282142 7.2314196 -7.248776 4.397598 6.994431 -0.61462176 0.2760202 6.947644 1.0189574 -8.804666 3.390485 7.300034 3.5202012 -3.775879 -6.8068995 2.419412 5.185105 -3.323106 -1.4466418 -2.1944308 6.702909 11.9542265 -7.0706654 -0.022364818 1.7822988 -5.961048 -0.33280754 8.758483 -5.6909294 -14.717749 2.9973652 -1.4677494 -0.99543417 4.189454 0.32107455 0.7256937 -8.1935835 -1.9775662 0.33767867 -2.4292908 -5.4572263 6.2067256 -3.1830568 10.378207 4.842399 -3.5456011 -3.2157145 -0.7374737 1.2200346 6.6011333 -0.6135866 2.047109 -3.294488 6.7230163 0.29825392 -6.396282 -1.9965296 7.6658473 -1.774731 -7.481738 -1.5080216 2.197096 1.4060034 -8.719816 5.2575006 -0.5305539 0.14311925 6.984334 0.5871376 -0.37548858 -2.1525311 -6.4308767 -3.0226922 5.403863 0.1626912 -2.029793 -0.6202067 -0.82820433 -9.831735 1.4589121 4.6565633 0.949882 0.08337733 1.9123957 -2.9281216 6.842727 2.8560164 -1.5783181 6.9552574 1.3408055 1.3093343 4.5022035 0.42115033 -2.2461677 3.9569504 -0.68480134 -2.7805104 1.816143 -5.977112 -6.062453 -3.1451085 -8.559508 1.7985078 8.089017 -2.276077 0.8449549 -3.00094 3.9074793 9.290959 2.8541005 -1.5337741 -2.0553904 -1.7463406 -2.7742178 0.090103775 0.33085144 -2.3022757 0.76663125 -5.4177275 -5.1638503 -0.836189 1.0653548 -2.5605159 3.1179333 0.90371144 -6.434828 2.0800006 2.2247777 6.22266 4.619959 -1.2307848 -5.0036936 -1.1161795 5.0880013 -3.5510337 1.3502253 -7.183711 0.101936415 -5.0252595 -3.5883515 4.028003 -5.465836 0.678543 -2.9887145 1.3064548 1.634858 4.320705 3.1896944 -3.1579535 1.8925247 10.352954 11.288165 -2.2705026 3.585029 4.796118 0.120209694 -2.1222072 -10.334651 -6.237411 -5.464908 7.3579497 4.411438 -2.56966 4.592063 -0.363703 6.276668 0.49594864 3.5954142 2.7522068 6.2637963 -4.3291674 2.8828902 -5.4176407 1.9101652 1.5167198 1.667442 4.4398565	(R)-warfarin(1-) is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).
6431022	0.46711132 2.0832334 -2.3430936 -0.8981103 -1.8147881 -2.167774 -3.6685014 -0.31586438 1.1196766 2.6348298 0.57435954 -2.1473958 -0.82282865 6.263891 0.5465609 -0.064633936 3.5970016 -0.71825564 -5.560952 2.9233854 -1.8218201 -4.9795485 -3.668388 -1.1338612 -2.8588846 0.41516742 0.37887508 5.8438478 0.28808296 -2.748133 1.4926171 -0.7416915 -0.042524114 2.5403795 4.8268757 0.07353866 -0.40239328 2.5101905 -1.9511787 -0.40545294 -2.1852705 2.3444505 3.3533475 -0.7932788 0.03309755 -4.2904224 1.1274015 -0.96261656 0.32476217 3.7707303 3.7540216 -1.97086 2.2787318 -0.12490933 1.545863 1.1013134 -1.1724758 0.7643355 -0.5932583 0.788394 0.88112974 -1.7666774 -2.0104127 3.6127362 -0.970537 -0.100359835 1.672366 3.6764846 0.96820843 -1.1349037 -1.450155 1.5398964 -2.392548 -0.6687503 1.1400099 -2.504654 -3.3488371 5.3271646 2.1658568 3.0224967 -2.1184573 -0.6232726 1.9678173 3.0922015 0.917848 -3.1500952 2.6533446 -3.1746507 5.574508 -3.3254516 -0.34733897 -0.08201417 -0.14358605 0.6686172 -2.729856 1.0855756 0.21962985 1.6131202 -0.8608232 -1.6328443 0.76384133 -4.17159 -4.6208043 0.03479546 4.8518963 1.2049965 -1.0904409 -3.120128 -1.9713581 1.8857921 -1.9510012 0.120514676 0.031901177 -1.0560441 3.8353498 -3.404221 0.82874334 0.7282363 3.2444975 2.370443 0.4373382 0.31784165 -1.794198 -1.3247992 3.416965 -5.3066535 5.871673 0.76948345 -2.253983 2.6174421 2.9758344 1.4624346 -4.3494043 1.8358185 5.592792 1.5049827 2.6097121 1.2399803 2.514621 4.639257 -0.8848805 -0.8491082 -2.1604388 1.4956279 2.089071 -0.79251754 -1.179547 2.513505 -3.457348 -1.0534934 -0.0054052025 -0.82161516 -5.578634 1.8098203 1.2745807 -2.2522023 3.9315886 1.1355807 1.8092824 -3.1572568 -3.9547393 1.568451 -1.8708735 -1.3561463 -1.0472875 -1.4163929 4.6799707 2.6295488 -3.053026 -1.8093414 -0.53432953 2.2619705 2.0668542 0.61259735 -2.1415088 -2.12428 0.19995604 3.501103 0.12771302 2.000743 -0.2747275 1.8902316 -3.5860283 -1.8010027 0.5537738 -2.1461349 -2.5299163 0.9142911 1.6915636 0.81506246 2.235008 1.3817027 0.70182335 -0.7071571 0.4827919 -0.09297353 1.823767 -0.51848114 1.1354651 2.518392 0.39588857 -2.2692235 0.52044886 3.8603015 1.3621039 1.4995438 1.1575243 -1.806754 1.2550968 2.13188 1.5095079 0.595073 0.61044675 -1.6661983 0.14031993 2.2814147 0.22001703 -0.093753934 -1.3838232 -1.4210029 1.0397594 -3.7441673 -1.1594813 0.5515046 -1.3952482 -2.8195117 -0.48855162 -1.1486064 -0.4906934 -0.22135554 1.0005921 0.8769119 3.46023 -0.87305844 0.28201094 0.36953887 0.33427435 0.5860364 -0.5103521 -2.3354745 -2.5564578 -2.712139 -2.8329132 0.6679459 -0.65838635 -1.696444 0.46792907 0.6329452 -1.9675984 -4.358613 2.1212 1.6215472 -0.7734798 2.3778114 -0.12828559 2.6687725 2.7155073 -2.5089905 -0.1915001 0.22836183 -2.9877589 -0.46872294 -2.7045078 -1.1895163 -4.138467 -0.60499585 0.12543634 -0.3806468 1.0452106 1.5706022 -0.46119043 -2.6380568 -0.7000061 1.7603495 2.7158937 -2.8046083 0.15829107 0.69664574 -0.28846085 -2.1394103 -5.99701 -1.7716837 0.0002603531 3.2477596 0.59285617 -3.8722749 -3.8905323 -0.32384437 3.6976402 1.3898424 -1.4661072 -1.1175517 5.6406136 -0.17307858 -1.0014502 -5.9674563 2.0767314 -1.8141907 -1.7559531 4.2527447	Cis-cis-nepetalactone is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.
119199	-0.27884635 6.309613 -3.5976987 -2.1806104 0.940826 -7.5845904 -5.516935 2.320875 -2.2602649 1.9474705 4.8968186 -4.9654408 1.0930104 8.729008 3.7478223 -0.71349514 4.3868504 1.7187175 -8.462167 4.0923424 -3.086159 -3.910641 -1.438935 -5.1254926 0.9757521 -0.21713655 0.05752509 7.8924227 -1.3847644 -1.6726784 0.12861365 -1.8366464 3.5327992 3.2552466 0.553505 2.6186287 2.8713436 1.1254088 -1.1805718 -2.2506342 -2.1623688 2.6372566 3.0018017 -4.4036336 -0.31769872 -4.648832 6.8294992 -3.7389958 -0.20780864 4.011684 5.4257593 0.94117916 3.1024814 2.1866355 -2.190434 1.3551689 -4.8066206 -4.1360717 -2.7505467 -0.11975467 -1.3874863 -0.4143474 -2.643594 1.3308989 -0.6205566 0.11530137 0.39615119 2.2078173 -1.7163237 3.0499651 1.3873613 1.3443463 0.5886307 0.8842839 0.2661704 -3.431141 -5.7751865 7.7743974 6.7756033 6.1497345 1.7647899 -3.455765 1.2459118 -0.3887353 -1.1202704 -2.6336148 0.51596457 -4.1461635 7.69481 -3.351431 -0.33879155 -5.9988894 -1.6237142 0.71552867 -0.09097445 1.7263845 0.2626285 0.7166556 -5.6468534 -0.7845818 -1.1395313 -6.3876567 -6.958358 -2.1085267 5.977332 2.1848729 -1.5469607 -3.8283257 1.5976962 -0.9799427 -3.2646248 -3.6803749 -1.6725559 -1.9192477 7.4308834 -4.3657994 2.7355704 -1.1195465 1.6744398 5.5808167 2.0887764 0.35642073 -4.8527837 -2.0445406 8.1652155 -6.3081193 4.265092 4.7264624 -1.8728869 2.6384156 3.1285264 1.6845762 -6.6863446 0.052707687 8.274985 4.298458 -1.1007574 -2.7438707 1.053358 5.8517523 -1.6969403 -1.0936456 -0.12457326 4.6002417 7.634362 -4.5299654 -1.7450359 1.1300905 -6.5143437 1.6288013 8.12251 -4.5717716 -11.769415 2.4997187 -2.3261318 -0.12743714 4.7990527 -0.33304143 -1.5902196 -7.3943768 -1.790996 0.3312955 -2.1787434 -3.3375492 4.190351 -1.9724238 10.353144 3.7244678 -3.1143942 -5.7207313 -1.9727803 0.19088706 6.034278 -1.47735 0.99381214 -2.1749763 2.3221765 0.056777127 -3.7332919 3.8925297 4.9731207 -1.0278188 -7.7903695 -2.7677286 2.6357903 -0.7300682 -4.4974394 1.1916897 -0.5221397 0.71086746 4.1687555 -1.4293928 0.4469592 -0.498826 -6.384745 -1.1896024 4.7080073 -1.3459121 -0.8549393 -0.21369311 2.042767 -9.723683 1.9274535 3.787447 2.0948088 1.1110511 -0.8099519 -2.537507 5.916154 1.9175327 -0.3221116 5.4326134 0.9002964 -1.4765038 2.6160138 1.8255663 -0.64268506 1.8208642 -0.9404309 -3.5151489 3.1357138 -8.907909 -4.9103994 -1.3681382 -5.323756 -1.8489462 4.668729 -2.1938255 1.0184739 -2.6989982 4.0644875 7.1202207 4.0784736 -0.92371756 -3.2952027 -0.32371944 -2.7476158 1.014833 0.1532171 -3.3568153 -0.9603532 -6.3748035 -5.642722 0.029142158 0.42020947 -2.6419008 2.2291856 -0.1130088 -2.4907017 0.40737432 2.3602993 7.498151 1.7705064 0.6935979 -3.0723238 -0.30564424 4.0655437 -5.083035 -0.5405334 -4.257703 -1.7751122 -3.4323506 -4.267274 2.520072 -7.5170107 -1.2350596 -0.39934486 0.5594573 1.0638611 4.5501437 2.5490842 -1.7256608 0.21130316 8.194658 8.307535 -2.8769577 3.763823 4.255613 0.34686372 -0.34845617 -9.650687 -6.959778 -4.6236925 7.1289725 4.3205857 -5.04566 1.542021 -1.0953573 7.444148 0.8344255 -0.055110857 0.5171445 7.3828955 -1.1915665 1.3869071 -5.521932 3.950355 -2.9594243 1.1852844 5.069243	Hydrangenol is a member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a member of phenols and a member of dihydroisocoumarins. It derives from a 3,4-dihydroisocoumarin.
14106146	1.3433788 4.251891 0.8267838 -3.1588807 -0.34134236 -2.9747853 -2.8210225 1.2537038 -3.2172627 2.4597387 3.784667 -4.272571 0.6678739 1.4966552 0.4744497 -1.1538118 1.1315969 1.3583384 -5.422764 1.4440614 -2.0658057 -2.039382 -0.32936653 -4.9522395 -2.4129808 2.7913144 1.5493022 4.9806576 -2.7108471 -2.8564541 0.54467976 -2.3121476 -1.5064884 2.7461538 5.228031 3.0798953 -1.0201629 3.7292428 -1.4429834 1.917288 -0.12210369 -3.3440402 -0.14394209 -0.43450442 -3.8351653 0.5729596 -0.5537024 1.4564663 -0.08222255 2.8063157 2.6231477 1.6191336 2.5299964 1.9458607 0.9355299 -2.1459322 0.14821568 0.6278656 0.16959696 -2.3771448 -0.43376437 -4.779234 0.9537914 5.088102 1.891623 -0.0728758 0.5134961 -0.9371282 0.81721395 -2.2689798 1.0454627 -0.03325045 -2.3738756 1.2526073 -0.86287606 0.980898 -1.8163925 3.7157745 1.077534 0.5425585 -2.2300599 -0.0069567263 1.0899695 3.3706641 0.7223476 -1.1799357 0.8990555 0.0030779243 5.626552 -2.5694976 1.2627145 0.85082763 2.4223638 -1.2912972 0.53114676 1.1299765 -0.5081254 0.7551209 0.54496264 1.7448982 2.4380045 0.8726189 -2.7978485 -1.2139301 -2.1155703 2.5708494 -1.0483881 2.0258794 1.071243 3.4514408 -2.7870328 0.2144159 -3.9811442 -2.2767231 0.6931622 -0.6995965 -2.8194532 2.8074353 2.6523724 4.265179 4.9441023 1.6363187 -1.2277668 0.8095043 2.4482315 -6.072287 3.6609716 5.187909 -1.9121175 2.8130612 4.1101274 -1.7946668 -2.2605414 1.2344171 3.516232 -1.6765965 1.1982245 0.63547075 6.0319543 0.4711312 -2.3084733 0.84872186 1.0668598 2.5677192 4.393162 -6.2911506 -1.8507923 3.6667187 -3.0668519 0.9391966 0.016705468 -0.78504354 -4.7394643 1.9087543 -1.0232841 0.28229895 1.3243409 4.555583 5.953866 -0.9662781 -3.9441874 2.1930711 -0.91204876 -2.8801405 3.089462 0.7424141 3.1004653 2.8451679 -1.6246657 2.6181285 0.42506972 5.2038517 -0.5536909 0.14923853 -1.8258018 0.60176295 5.270861 2.8958645 -3.6480396 -4.3229723 -0.29430047 0.569981 -3.7047672 0.38655764 3.055308 1.2329807 -0.71284246 -0.771961 2.3934324 3.2408142 1.1161764 5.0688987 -0.52966976 -0.77044415 1.2196671 2.1274412 1.8100278 1.2444509 2.2007484 0.8009395 0.43346432 0.39709702 0.96921444 0.8107545 1.7469945 -1.9315494 -0.15780357 -1.892036 1.4853706 -0.021668226 -0.4999918 0.308716 2.282377 -3.6130722 0.11205678 -0.42941323 -0.81079394 -1.5156698 2.725207 -2.093809 -0.9913757 2.0728998 -1.23325 2.4185536 -6.544235 0.83166474 -3.2621782 0.545185 -1.8345857 2.7924893 1.2188346 0.5166625 -0.20870467 -1.8183067 1.5066769 -1.5665894 3.2916317 -0.7416864 -3.5000594 -2.039574 -1.4846898 -1.2777491 1.4592627 -1.8055768 2.3667486 2.1866717 -1.1979401 -0.847473 -2.0451446 3.448564 3.0863857 0.97006273 -0.21941526 1.6288769 1.4709548 -2.8307457 3.4311879 -1.6448607 -3.5353434 -1.3010974 1.4270252 -2.00796 -1.4933169 -1.9814836 2.065805 1.4401785 2.8701515 -1.3797433 3.4863777 -1.3789377 -0.760979 -1.5294124 -0.89144295 0.40019903 1.488861 4.968494 -0.53095174 -0.034773536 3.1478047 -1.4762596 -2.8744817 1.4955688 -1.3815801 1.0046401 4.061478 1.7371466 -0.35808966 -0.7938262 3.4206922 2.8560026 2.1686265 1.024237 3.5591974 -1.444986 0.94615257 -3.0110703 0.76100254 0.2897622 1.3913554 1.3774006	(E)-4-hydroxynon-2-en-1-ol is a medium-chain primary fatty alcohol that is (2E)-non-2-ene which is substituted by hydroxy groups at positions 1 and 4. It is a medium-chain primary fatty alcohol, a primary allylic alcohol, a diol, a secondary allylic alcohol and a 4-hydroxynonenol.
21628409	4.4899626 6.815108 -5.78463 -1.025157 -5.6487103 -6.867645 -8.41431 -1.3133895 1.9014561 10.490098 7.491294 -7.8570685 -2.2982154 15.888415 3.2017503 0.23843466 10.418536 -2.519064 -12.598889 7.807136 -10.223157 -11.196018 -10.74091 0.6308249 -9.698021 3.0571883 -0.25096548 18.195215 0.6134958 -6.9266763 2.0754745 0.526188 -1.2955003 6.8266525 11.836344 0.41000277 -0.8857181 3.9941566 -6.757761 -0.93917423 -5.351425 3.6223476 11.545731 -3.5289419 -0.41499352 -7.1477036 5.123443 -4.3373075 -2.1881325 6.781812 8.418166 -4.4011555 7.2915797 -1.0468705 1.9780662 7.0728064 1.1960126 4.7273273 -2.7274256 0.26511735 7.5318313 -7.245968 -4.4139194 8.6086645 -3.608833 -2.05227 5.408724 7.686524 3.201578 -3.591766 -6.191267 1.997992 -6.180024 -0.83450294 6.1213226 -7.7371283 -2.3152108 12.217966 5.671925 6.5385137 -2.8867352 -2.5993474 0.7252221 8.397736 3.8824108 -10.197985 6.6168833 -5.986666 15.798626 -7.341759 4.0120754 -3.233747 -2.8806393 0.778086 -4.047722 7.751275 -1.4932289 1.8161001 -4.322681 -2.7719564 -0.7093514 -11.86094 -11.03463 0.44541126 8.639144 4.282344 -7.12027 -9.058928 -7.8164034 8.4438925 -11.079005 0.47364113 4.3929296 -0.27195132 8.875574 -5.1873913 -0.56638664 -1.6331325 6.6313186 7.5484033 3.3945003 2.4238353 -5.6660337 -3.474093 9.204423 -12.618127 11.969789 5.357403 -6.177099 10.576788 7.107337 2.3893635 -10.909073 1.0003179 10.836069 3.9972222 8.096775 5.1393013 6.9907055 9.059006 -5.8115172 0.007433599 -0.51629496 6.401549 0.7938701 -4.2503457 -5.7532964 4.820728 -5.3430433 -1.6854972 -2.5203876 -4.941303 -10.104223 3.236257 3.7420676 -4.592626 7.8692045 3.5567803 4.117682 -4.755604 -5.553839 2.8421855 -8.317618 -5.0827503 -9.06417 -3.7307174 9.791648 1.5901724 -6.904226 -4.880774 -1.5915439 4.3975687 3.2895322 1.0107096 -2.525853 -5.7187653 -0.81755877 8.728453 -2.6140277 4.5485415 -1.6379721 8.639977 -9.006833 -2.6629481 6.260922 -0.83316106 -3.711633 3.3821642 4.242126 3.799874 7.3637595 6.313851 6.0353026 -6.1456866 2.025803 0.88546634 8.358576 0.7456445 2.2308953 4.4788013 3.567484 -3.1750813 5.6344147 8.955837 5.084448 8.654298 2.7539115 -2.826364 1.9416815 5.6552706 0.06564817 0.0651017 -3.606793 -6.4077954 2.6739352 3.1920984 0.85967195 -3.4568238 -4.424001 -0.013063595 6.3432136 -11.243311 -4.5825925 0.033228323 1.1831603 -7.619376 -1.3135659 -0.124181375 -0.25103867 4.3814826 -0.3794 0.7443874 8.063515 -3.0378826 2.7128747 2.2780116 3.7299523 0.98450065 0.7625265 -10.300053 -7.8981547 -4.049182 -6.280245 3.555799 -5.7515984 -2.5020933 0.919247 5.109418 -4.1039743 -8.159168 5.0445647 2.8421707 -1.5253556 5.644699 -1.5077512 7.9994216 7.160113 -2.909072 1.5971377 2.2557042 -7.68785 2.4556293 -6.9111214 1.4822419 -8.551648 -4.362036 1.0332587 -4.2693195 4.611012 0.9270703 -0.95144105 -3.130145 -6.6015124 5.848615 10.20763 -4.200169 -0.42601067 -0.38279384 -1.1189324 -8.127167 -12.546848 -4.700031 0.6798288 6.132703 2.9236615 -8.524639 -14.79475 -0.48028633 10.780318 4.4275384 -0.8299873 -2.174827 14.934044 -1.4747207 -3.6957717 -11.996001 3.809085 -4.6357174 -1.6007569 7.2016006	Minabeolide 4 is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, an organic heterotetracyclic compound, a withanolide, a cholestanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
6166	5.1596975 5.936153 -3.0509062 -1.9428526 -4.826166 -6.3503327 -5.8058534 -1.1659627 1.4642018 8.837072 7.448108 -6.2947025 -0.9648596 10.0875845 2.0963643 0.87185365 10.618254 -1.5702468 -8.37395 6.637503 -6.2282557 -8.22763 -9.387028 -0.7661884 -8.258075 1.7097875 -0.20769799 14.895215 -0.6677095 -5.4728045 -0.010292277 1.8999113 -0.7290047 5.2976117 9.317431 1.1909878 -1.6382487 4.332096 -3.5916905 1.4345781 -5.4959755 2.6274266 10.998157 -1.423561 -0.12496198 -3.1602657 3.367323 -2.9994538 -3.714324 4.7356043 5.7051415 -4.0209384 4.2821684 -0.79920924 2.5145893 6.6914654 0.42988676 5.149999 -1.7754753 0.49009123 5.316271 -5.757553 -4.1138916 7.663843 -3.6589444 -0.8022009 2.5086687 4.573483 2.6348822 -2.3929656 -3.6700711 2.6664624 -3.8991168 -0.79808253 5.3539906 -6.3696394 -1.8512158 9.070192 4.2142015 4.1419606 -3.186274 -3.6087987 -0.9991177 7.4945526 2.912763 -7.130465 4.97262 -3.3014662 13.125791 -5.5021296 4.711132 -1.723322 -3.6327984 3.1734643 -3.3466232 5.7492394 -1.2272079 -0.2100553 -4.239681 -1.6383781 0.16321233 -10.009339 -9.481272 -0.8208699 5.352211 2.874472 -7.2199574 -8.498965 -5.830129 8.487822 -8.637355 2.2458704 4.766132 0.1304533 7.148962 -5.0621657 -1.288621 -1.5455915 4.627921 6.8758826 2.220212 3.0349932 -4.581309 -3.7149906 7.5439816 -9.309184 9.229756 4.860434 -3.4570212 9.454697 4.1083493 2.4468458 -9.327873 1.6069199 8.178318 4.0230336 6.6254196 4.439832 8.865193 7.340422 -6.015663 0.7590252 0.631367 6.092345 -0.14842433 -5.0230913 -5.8790493 4.95619 -3.546281 0.37398833 -3.6622403 -2.5037222 -5.928819 1.0342009 4.582402 -1.8164465 6.387236 3.8061972 5.1596384 -3.1509516 -5.879769 2.7434738 -7.883065 -4.1135874 -10.787544 -3.4100964 7.6638794 0.4839354 -4.9556675 -2.4193258 -1.2842934 2.335385 2.151728 1.0392644 -2.2793963 -3.5304747 -0.32041812 8.190122 -1.8830469 3.8835762 -2.1790333 6.370019 -8.369492 -0.71449035 5.422378 -0.15988581 -2.5078447 1.4865297 1.6975574 2.612481 8.132132 6.0394664 6.7892737 -6.395167 0.6030121 1.8187817 8.234282 -0.08020128 1.0417817 2.2629707 2.4352884 -1.1551372 6.117698 6.7446527 5.2094836 6.5109234 3.128396 -0.21702674 1.5301019 6.5804625 -0.32392615 -0.3246139 -3.4721754 -5.68212 4.0511374 1.7679691 -0.08135436 -4.7618623 -0.98859316 2.0479493 5.656562 -5.132835 -4.3782477 0.7510361 0.8861221 -6.2729897 -0.8673495 0.8684226 -0.75982636 3.736464 -1.2077466 -1.4705622 4.7649355 -2.529176 1.9640046 4.0304384 3.2320397 0.20163609 -0.13815425 -8.106727 -5.5611553 -2.4099555 -4.941361 2.5919933 -6.360962 -3.0138772 0.5018435 5.820773 -1.8411351 -4.0135055 3.606527 1.1737616 -2.0678341 2.1841905 -0.9264521 6.65246 5.5857177 -3.0394654 2.5378191 1.1152936 -7.173057 0.7085606 -4.528908 0.4206493 -6.60898 -5.125107 1.2700332 -2.4681416 4.2603827 -1.8811712 -2.5521405 0.31499898 -4.1008434 7.417419 7.7409596 -1.5769529 -2.6753561 -2.8106766 -2.5850472 -7.5351186 -9.906884 -3.8147173 0.5681571 1.0339031 0.2920412 -7.612105 -10.824181 -0.7160492 8.871451 3.6314511 1.2824324 -1.7428069 10.928116 1.2162644 -2.7409399 -9.361844 2.9538248 -3.0165377 1.2091322 5.5584335	11-deoxycorticosterone is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It derives from a progesterone.
72715843	9.11516 21.519135 7.3310905 -12.29294 6.9316397 -27.706116 -4.6692195 19.834044 2.8592439 14.771231 18.262009 -18.142145 -2.7209299 4.377746 3.6545846 -13.757084 2.9860668 1.6577702 -34.58293 11.7971325 -25.877548 -21.408125 -19.095 -23.86648 -17.878159 12.415609 5.7324314 21.05363 -11.167049 -18.324665 -1.746623 -6.744267 1.720907 18.973309 21.73209 11.224865 1.0741878 26.957441 -2.286329 11.133712 -16.278933 -5.406821 -3.6265452 -8.280187 -23.181744 1.602755 6.3029537 1.4922395 -5.293181 11.260099 26.687824 1.1861367 17.078123 13.651789 21.78972 -9.197836 5.2714486 -2.8717878 -9.020296 -13.1443405 5.6304135 -18.023857 10.071563 18.448177 0.32252607 -0.58027697 8.324347 0.5155384 7.017844 0.5692346 1.1894363 7.702985 -21.984749 10.236528 -4.9348454 2.0883403 -18.769356 9.057385 6.3971696 7.180081 -13.198906 -13.952194 -1.6238248 9.884562 4.5180006 -3.8879676 14.548967 12.224689 20.890936 -9.955185 -3.6224382 3.6179976 8.031311 2.7896638 -7.978673 0.5576495 15.318662 -2.4550104 7.225795 7.3204074 13.290129 10.914929 -13.698504 -3.6794772 -8.251938 -1.0715302 0.57072794 -1.173635 9.890896 26.22509 -21.219631 -1.837668 -16.60048 -2.212932 16.842762 -0.72004086 -2.3928704 1.3930438 17.024532 17.675877 25.885548 -1.2968134 -29.748686 -1.6865114 12.308303 -29.630663 31.741379 22.24695 -1.8115804 22.282475 19.581917 -4.3007183 -19.24471 19.853695 27.382204 -0.11292983 10.253062 0.7326225 34.825 12.868835 -4.745285 -6.1319127 4.108857 20.62306 33.319885 -30.505974 -6.073084 31.662224 -25.211168 3.876412 16.862057 1.5112531 -26.523216 2.1750526 -8.134931 7.055444 22.490479 25.863815 29.537287 -9.836008 -19.633047 4.401297 -22.660782 -15.791129 13.179054 -13.060087 30.15857 16.00943 -20.892555 3.6691797 8.4495125 16.725458 10.638298 -7.0024905 0.40442616 -7.742182 30.725903 13.202626 -5.552744 -15.099017 3.952877 -0.22154492 -10.463537 -1.9660287 15.207896 2.8240077 -5.3157954 -1.4774774 7.545543 6.173215 17.32861 21.057451 -0.33731633 -2.844569 -10.089886 5.606575 3.2490602 0.998101 -0.43777895 -2.0585177 -14.821939 -11.652458 13.44308 20.435751 3.9790606 -1.4350406 3.835351 -2.0157678 14.296778 14.506666 0.7166602 2.1241717 2.2346773 -1.3595458 -0.6555556 9.022261 -9.96741 5.410325 18.029457 -2.178377 -3.8708804 -4.750125 -11.51861 10.221332 -27.612486 -10.1338005 -5.851486 1.1107892 -3.9804454 2.7047532 -2.2207985 14.559128 -9.7314205 -9.576032 3.636121 1.5643206 25.525778 -4.9034977 -3.78329 -3.399204 8.400566 -2.0126972 -0.10271516 -9.608694 16.738974 0.28634727 3.9504874 -6.7434654 -6.14112 2.5393038 18.598255 7.782103 4.768104 2.1352959 -3.157007 6.778441 9.530367 -23.681643 -8.166761 -6.592412 0.7564399 -12.509645 -1.1300639 -5.9257474 9.898389 -3.1576374 5.383336 -0.27574337 14.814737 -8.991754 -3.4926388 5.229107 16.257675 2.2440069 23.848932 10.825082 -2.2411554 -16.670998 2.8581843 0.5421464 -1.2488711 -7.8638062 -10.552741 -2.045366 19.135159 -6.922386 0.48303235 -7.6317034 11.214303 -3.0649066 23.043669 2.4844835 18.163364 -7.3184333 5.1380877 -22.563702 -0.29078054 8.873541 10.170126 11.299378	(3R)-hydroxyhexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3R)-hydroxyhexadecanedioyl-CoA.
12302752	1.295094 5.665085 1.7222555 -7.405374 0.81906796 -6.8972716 -4.0514474 5.2103972 -5.9485006 3.0046592 5.922521 -11.147892 -0.73713887 -1.3237038 -2.4258506 -3.1100984 -3.1642203 3.0182483 -11.724489 0.93661964 -7.3201284 -5.190244 -0.7944985 -12.311555 -2.544583 8.208644 0.60360575 7.0191 -5.149322 -6.778867 2.220145 -5.3648014 -1.4543486 5.934741 7.5526905 5.6624355 -6.2821736 12.655088 -3.784214 6.7197556 -3.5895123 -8.666884 -1.353582 -2.3023846 -9.364741 0.44041705 -3.0451188 4.607002 -1.2783475 8.096587 6.6320643 3.485776 4.667469 4.5580664 4.3969374 -5.737495 3.4091911 0.076747954 -0.26402384 -4.099866 -2.48346 -11.611165 4.3465576 12.816379 4.5338974 0.5950007 0.92739904 -0.42352474 -0.06736496 -1.16716 -0.12063314 0.118534714 -4.738162 4.975943 -3.267686 0.7222898 -0.83092403 5.865438 0.94655967 2.3607883 -7.678394 -2.4223065 0.9800791 6.806923 3.1779277 -2.4978664 5.5718317 3.6741054 12.788988 -4.190284 1.8381897 3.1905742 3.648841 -1.2942631 2.176428 1.7391013 0.29158372 1.0270149 2.91547 7.2146153 6.4822607 4.9219584 -5.1577096 -2.2970304 -6.0521755 2.534329 0.3193046 5.462617 2.4008396 6.678513 -4.440191 2.8712242 -7.7988234 -2.0223567 3.2550135 -2.4092448 -2.1777012 4.233599 6.5152273 9.517342 9.752179 4.9773846 -9.572659 0.3204207 2.3949707 -11.447816 6.731548 11.525747 -0.27602622 3.9549387 10.904114 -4.210574 -4.1057305 4.266817 7.772843 -3.397341 2.702956 2.4294002 14.173623 -2.0563924 -7.0612345 0.71003926 1.3074971 5.3925695 11.90842 -14.2267885 -4.651575 10.137386 -7.135834 1.9920417 3.5321844 -0.19932123 -8.269381 3.8554332 -3.9974525 4.0884323 6.677761 10.287404 13.040955 -0.87113 -8.0689125 1.3582017 -5.506007 -7.505345 6.9834943 1.5270522 8.10023 6.5383177 -2.6092823 7.1756277 2.5400634 9.688843 -0.63680357 -0.82652354 -3.6473494 -0.23310836 14.536886 6.9687004 -12.271495 -14.552513 -0.17263758 0.2159937 -6.126924 1.6573211 7.713884 3.953917 -0.3764272 -0.16690563 7.072125 8.796413 2.9352622 11.861791 -3.04621 -1.3190193 -0.027517587 2.7339017 0.67750764 6.3586373 4.2396345 0.23693265 -4.9760756 -0.036384597 4.191526 2.912803 4.0693254 -6.964562 -0.5773202 -0.19064057 0.91351926 0.28103715 -0.9330908 -1.230682 3.796777 -6.1453695 -1.2602005 0.9958833 -6.6698422 -0.053864956 8.617239 -4.566517 -3.6261096 3.992021 -3.2871912 5.169747 -17.333914 1.4100479 -6.057462 0.51534104 -7.378553 8.420062 -0.3152132 2.6462512 -5.32744 -3.263274 2.2395163 -1.5134597 9.875385 0.965871 -4.797403 -0.06667383 -1.2902812 -3.576494 3.984197 -2.6184988 6.0400443 3.9740639 0.31087604 -3.4590106 -3.938514 6.888661 6.254231 0.1785316 -0.9096687 4.390668 1.5899724 -3.171449 5.138268 -7.4957027 -6.310888 -1.5660648 1.6118712 -5.5312304 -0.24581778 -3.5502353 5.893056 0.603943 2.3963041 -5.224245 8.2629 -3.6878214 -3.6585734 -3.9865034 -1.741152 0.57267135 3.8620837 11.062454 -3.6059275 -4.816233 6.700751 -3.3479648 -4.491308 -1.6061941 -2.0840194 -1.2356305 10.746711 2.2607064 -0.065166965 0.7371222 7.2267623 5.3801885 7.662878 1.5154779 7.622563 -3.4248335 1.916091 -9.634977 3.2526655 0.29579693 4.2947903 5.3812146	C20 phytosphingosine is a sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a C20 sphinganine. It is a conjugate base of a C20 phytosphingosine(1+).
91826536	3.2370038 34.007183 -0.16398397 -51.7251 -6.543475 -58.60047 -22.319645 15.258835 -32.31383 9.322233 33.253834 -46.592754 1.9289224 -10.7050495 -5.260848 -25.856136 2.2814028 -3.600037 -40.114494 28.140045 -49.470406 -19.167498 -24.22124 -39.937973 -22.532686 9.508579 27.260405 33.72868 -21.05717 -36.044262 6.4711666 -18.099396 -2.962286 36.493496 20.8289 20.01169 0.8208604 15.136372 2.4954553 45.041725 -21.321207 -1.4937418 -3.8158476 -4.653718 -51.038994 -10.184903 12.103949 5.2689614 -16.061102 33.642708 38.441437 17.00913 -0.29476702 21.798985 20.288486 -2.90477 25.733711 5.259307 -16.332516 -12.794414 1.824902 -21.142927 32.823162 21.288683 -33.13642 24.748556 24.345686 18.846298 -2.0405185 8.635536 -3.4503574 39.703552 -46.17535 -6.8574657 -18.677427 -3.2392192 -29.233461 3.3671582 13.00994 51.826763 -41.10906 -26.029522 -20.225393 42.05536 28.048697 -27.5906 9.241795 16.007904 44.311413 -3.1200528 -6.4364815 -9.528005 -16.010113 28.913965 -10.079814 18.286366 -3.785225 -0.57854944 -36.722668 10.830287 9.648167 -1.2483957 -30.625164 -22.900381 14.127116 -21.613428 -20.250706 -10.828849 -10.775002 41.707973 -30.672812 -36.32751 -34.0943 13.825435 25.608627 -22.247025 18.127129 33.582684 17.180353 36.930187 13.453709 -7.4725285 -27.726286 1.5783372 38.077736 -49.606186 64.16167 57.89995 5.0706677 15.612864 63.855 7.8397317 -49.99008 45.20283 39.850212 -11.338628 -15.619619 -10.629383 57.68532 6.468891 -9.480371 -23.920515 13.220676 36.639782 51.05448 -56.39931 -9.574154 28.398554 -39.433033 -1.2777249 18.175251 -7.942186 -33.049625 13.622494 -5.5941777 -11.306872 32.406498 16.706486 37.24455 -32.082775 -47.901985 -4.345764 -29.152592 -39.622177 11.52056 -43.427975 72.87697 22.444801 -25.766987 -5.211822 -28.560879 24.062859 20.862682 7.1768374 -0.5722655 -27.532 50.93261 54.408768 -64.79731 -66.109505 44.361546 -4.2754335 -26.362156 22.504772 36.801373 12.654025 -20.5978 14.892191 15.09554 35.549953 54.12317 28.745405 14.467125 -34.12128 -22.499493 -1.1442118 22.36873 15.080354 10.01532 -5.7481575 -8.989422 -32.355247 11.358539 29.460556 -4.493073 -3.686929 35.969044 21.585928 28.07741 34.018734 16.480997 5.4995985 6.331363 3.0601106 21.979456 28.780579 -39.04968 -2.0772896 9.411981 4.3583713 17.04728 -5.8503 -29.769642 0.17769264 -49.869293 5.2812457 -5.7420864 3.4754775 -37.64809 27.085138 -3.2126102 17.103346 -38.52656 -17.096405 23.246763 21.118872 18.558725 -0.10114832 0.13304415 5.031814 18.72019 -0.05006984 -12.4156885 -6.633116 2.8793018 -24.590029 0.0041587055 -2.2976663 -33.881413 16.182661 47.77551 25.418612 4.7963552 18.882612 -23.80082 13.802541 40.698006 -19.825008 16.68695 -14.576778 1.3211179 -29.708614 -19.288723 10.031627 -1.5998813 4.082732 8.856344 28.548155 40.206036 -10.770748 -9.633494 -3.4894478 10.331556 29.739717 53.064075 -26.87857 -2.5931635 8.061426 -23.638369 -10.853622 -33.906357 -4.858761 -12.876648 26.333498 37.241165 -5.809608 5.747573 4.485807 20.546011 -20.78656 54.282097 -7.473767 33.974224 -27.005178 -14.168235 -44.41954 2.7052498 -0.54777986 18.683205 20.611492	ENPVVHFFFNIVTPRTP is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has a role as an epitope.
5571	-0.3898762 3.049644 -1.7731547 -1.0797553 1.237559 -2.871639 -2.3078249 1.7805699 -1.8008509 1.3882592 1.8269954 -1.9888208 -0.13829538 3.832218 2.4869018 -2.106329 1.0727042 -0.025564402 -2.978476 2.7311027 -0.888192 -1.8565654 -1.2224561 -2.0523655 0.37703344 0.70536715 -1.2934616 1.3889043 -0.36267474 -3.9708457 -0.9719304 -0.85918915 1.84242 1.3167232 0.4719984 2.306754 1.3031322 1.4026685 0.6158622 0.14988044 -1.7960371 2.4474344 0.5577521 -1.1412038 -1.164866 0.44422728 2.9848118 -2.1432102 -1.4491246 -0.74486506 3.220166 -1.0421153 1.457255 1.6682843 0.46397638 -0.16513905 -2.514937 -2.1643996 -1.7646142 0.056137502 1.9074484 -1.5013355 -0.30567962 0.58836764 -2.1944077 2.2655745 -1.7124977 -0.65452754 -2.2072225 0.66571426 0.80337536 1.2607422 -2.4287999 -1.3089885 -1.5133846 -0.9090301 -3.9108815 0.6954538 1.5472894 2.7708693 1.7548125 -2.1479785 -0.06255351 0.29279715 -1.4897928 0.040014714 -0.090455875 -0.69918865 1.9047542 0.23775761 -1.6245241 -2.489164 1.0428348 1.0443268 0.57468456 0.42935392 0.3488383 -0.5346563 -3.4194398 -0.5550244 -0.58461356 -2.2875028 -1.9263394 -0.6070272 0.44829965 0.558867 0.2783185 -1.8206474 0.4220774 1.6260407 0.31632116 -0.60264343 -2.9310572 -2.2397451 2.7219803 -0.549147 3.0477407 1.3993074 0.117587924 3.490804 2.2719584 -2.4008327 -0.98582536 0.14589268 3.166984 -3.8272855 3.525505 1.8242954 0.4800759 1.3215249 2.1809702 1.1739366 -3.9012718 1.260883 3.9713235 2.6001947 -0.9067876 -3.0519185 2.4095616 3.1164155 -1.3874483 1.3897088 1.5884457 0.5842252 4.8748374 -3.3789492 -1.1777335 0.870669 -2.1739528 1.4010694 3.8085666 -2.5679946 -5.236503 0.53931284 -0.121940374 -0.29087391 1.8360534 -0.50923824 2.6981404 -3.732189 -0.52631456 0.06787816 -1.1053665 -0.40818548 2.670138 -1.834404 5.373034 1.2595346 -1.5401239 -0.175167 1.7087759 -0.62335515 3.1824894 0.7859607 1.1784799 -0.09196147 3.0830913 0.89038414 -2.290988 -0.48494703 2.9623244 -0.7756505 -3.5920758 -2.3468723 1.8083457 -0.73857224 -4.856838 1.0565057 -1.1076888 -0.68014604 5.9729476 -0.35342503 0.01722069 0.17048773 -2.2634013 -1.6569033 2.2241356 -0.013906419 0.3488641 -0.77153534 0.23465136 -4.4205003 0.4174372 2.0488389 0.38662693 1.0457739 1.7798314 -1.5293628 3.2171297 1.2352313 -0.882944 3.7359433 1.3954836 0.5067707 3.0749986 0.7839206 -1.540017 1.312632 1.4242868 -2.0768049 1.4238243 -1.8250808 -3.6286297 -0.94588494 -1.883595 -0.16384888 0.61944073 -0.30239853 2.0452585 -1.2227061 1.4197309 3.2593231 0.574326 -1.2568334 -0.73781043 -0.98891693 -1.9518987 -0.37318256 -1.5006053 -0.6830932 0.07689576 -3.2626846 -3.2316077 0.4587737 -0.7504946 -1.6760061 3.2344491 0.4565007 -1.9826823 0.40891668 1.0095935 3.8616264 2.3417485 -0.119204424 -0.32443598 0.5862138 2.1200655 -1.3046978 -0.13601601 -3.7948952 -1.3465087 -1.8270471 -3.3179288 0.33298197 -1.9762926 -0.5425147 -0.13343899 2.0155678 0.14419353 0.22909725 0.68991333 0.408239 2.9631414 5.3720617 2.4689112 -0.8708611 1.0555091 2.8773348 -0.7815217 0.23275754 -1.6020359 -1.3800106 -0.98097384 2.0664988 1.2446333 -1.3376627 2.369429 -0.45129657 0.42839772 0.12068537 2.2722635 0.42263395 2.4860368 -0.88690424 1.6896139 -2.830517 0.044348747 0.8887559 3.188603 2.3356357	N-methylnicotinic acid is a pyridinium ion consisting of nicotinic acid having a methyl substituent on the pyridine nitrogen. It has a role as a plant metabolite. It derives from a nicotinic acid. It is a conjugate acid of a N-methylnicotinate.
70697740	9.422532 10.031524 0.91080695 -3.9095173 -6.710646 -9.047757 -5.3545 -1.315772 4.7601414 9.28292 9.422474 -6.1618843 -2.717958 11.597058 1.7460163 -1.0956024 16.424622 -3.9102654 -14.71824 8.065506 -3.2893472 -12.352298 -12.435916 -1.3014504 -11.76199 -0.7436048 1.2482762 17.08782 0.27660114 -6.264823 3.559829 0.22519806 -2.491706 8.588758 15.866925 -3.3357325 -2.2550342 9.873366 -0.5385629 -0.39751047 -9.203498 8.54249 12.975835 -3.699171 -3.0489852 -3.5920722 0.06564306 0.8575824 -3.8361847 9.636655 10.874415 -6.4136047 4.5055733 3.2957826 6.9036756 8.825483 -1.9727002 9.656583 -3.8945284 -0.5514254 8.201544 -8.0072565 -4.033672 16.615316 -6.774206 0.03244908 4.81355 1.940098 5.7198167 -4.4081073 -4.0556984 3.4146948 -9.8881235 0.09778249 4.6273155 -4.9020596 -8.402486 15.666464 4.2459755 7.7845006 -9.569645 -4.7070394 -3.2113948 10.895878 5.5057354 -7.9262857 4.535815 -4.2397814 15.1358595 -5.4544363 2.651346 -0.10971198 -6.1661363 6.4692054 -5.0364165 2.9606974 4.352622 1.4178832 -4.439667 -4.315092 6.2110186 -10.637422 -11.965578 0.6117369 4.9394937 6.9349465 -6.663002 -12.1817045 -3.7259772 11.592042 -7.029112 5.563451 3.9460905 0.13616888 12.417296 -8.112374 -1.7446123 -0.33432803 10.357311 9.491534 2.543425 4.425561 -5.5593953 -4.8781257 10.04721 -17.565214 14.299651 5.636455 -3.3388784 11.130708 1.8244147 1.7281156 -16.786526 9.249313 16.838007 5.803963 5.555971 3.5812778 15.240097 12.374054 -6.882669 -2.1039355 0.81676203 6.779871 8.745658 -10.671569 -8.614632 11.943571 -7.493168 0.77021027 -4.1909213 2.9563081 -10.49799 4.411954 6.6399984 0.7883759 9.457403 9.473712 14.140781 -6.1030474 -13.720694 2.3368936 -7.971743 -5.113207 -10.003609 -2.5121326 19.257647 6.9512806 -10.853148 -2.8538976 2.1380823 10.0887575 3.2732737 0.92966056 -4.425546 -2.716068 3.8514867 11.999618 -3.2296488 1.6261191 -4.7473593 4.812411 -11.149191 1.6208755 5.8127913 -1.7852616 -6.0646725 -1.0392091 2.870283 1.3017088 11.060079 8.236107 6.7177973 -4.810996 3.3082032 2.6239595 10.176368 -1.1532243 2.7612293 6.210111 0.7507248 1.0406682 5.7579336 13.447051 5.3630147 3.0061994 5.8399053 1.1716727 3.445967 10.8258915 1.6964135 -3.9821618 -7.8054843 -9.698841 3.0404727 5.6549916 -0.9126332 -7.240933 4.6334915 4.6666784 5.063106 -1.5082229 -6.189034 2.534739 -3.196303 -9.181952 -7.1265564 3.1941137 1.596577 9.609245 -0.609181 0.9937254 4.872649 -4.1506705 2.0220468 7.368152 7.490228 -0.7285002 -7.5950537 -12.295441 -4.4685717 -0.0068983138 -5.4609547 0.62987566 -5.104421 -3.7013388 0.2016799 4.1417904 -5.2885027 -5.272723 3.9210148 3.5615473 -4.008515 2.3262959 1.9994032 11.67069 4.01731 -9.822869 0.9805865 -0.41930354 -10.018888 -1.0611148 -4.4014144 -3.719772 -6.6249886 -5.1592746 2.1567218 0.88371825 8.543383 -2.8453667 -1.2017056 -1.4010948 -1.4117591 11.567529 9.852753 0.5065079 -4.667562 -2.0335433 -1.0053067 -4.4101253 -13.824642 -5.8635216 -3.1498547 1.016411 0.612684 -9.499868 -9.962078 -4.4866085 12.127011 3.439076 8.114364 -4.1282997 18.987514 3.692892 -1.3496392 -18.025223 0.06459916 -6.5808506 2.8330667 10.417694	3,5-di-O-acetyl-1-O-[(5beta,8alpha,9beta,10alpha)-18-oxokaur-16-en-18-yl]-beta-L-arabinofuranose is an ent-kaurane diterpenoid that is ent-kaur-16-en-18-oic acid substituted by a beta-L-3',5'-diacetoxy-arabinofuranosyl moiety at position 18 via a glycosidic linkage. It is isolated from the whole herb of Sagittaria pygmaea and exhibits antibacterial activity against the oral pathogens. It has a role as a metabolite and an antibacterial agent. It is an acetate ester and an ent-kaurane diterpenoid. It derives from a beta-L-arabinofuranose.
71581203	6.765366 18.695448 6.4439125 -12.824403 1.224724 -20.947596 -7.2732735 7.882301 -7.0511055 11.472725 18.124937 -15.7482395 1.0997677 1.5880969 1.1166352 -7.553633 6.2575736 9.371261 -31.250298 6.2664557 -10.347386 -11.542744 -2.412174 -23.067951 -13.1891775 13.86751 2.7304895 21.925646 -10.31115 -13.911338 1.39285 -10.777242 -4.297318 14.064508 28.498882 12.0547905 -6.5402474 27.539219 -1.346973 12.663448 -7.888532 -16.449926 -5.0517955 -7.2410593 -21.308903 3.133439 -2.399816 8.655916 -5.186904 18.85771 21.589102 8.374243 17.720642 10.701959 16.697647 -13.830981 -1.4616696 2.6671743 -3.316597 -8.381803 1.272804 -24.33608 1.5392064 27.47179 6.1415997 2.7516325 3.5417972 -0.36640662 9.66384 -13.94845 3.4920995 -0.4188986 -14.934903 10.989485 -3.2434008 1.8037117 -13.277143 19.652939 5.836906 5.8640084 -14.166281 -6.029387 -0.0860063 17.341522 5.3530064 -0.95446527 9.480773 6.5478263 26.64469 -16.507696 4.856067 8.114868 13.6109915 -2.9468277 -3.1738493 -3.1987267 9.628127 0.7882878 10.541308 9.696066 15.175518 7.4493175 -16.712467 -2.372267 -13.974323 10.306863 2.443088 1.7251469 9.122844 19.210358 -13.412538 8.310506 -16.911098 -5.914276 7.683106 -0.5864312 -11.270496 12.216383 18.409029 19.891008 30.43791 4.166337 -11.813863 -2.1456456 15.007173 -41.904633 24.29861 29.238846 -7.444707 22.676361 21.464972 -11.697254 -13.739917 14.040174 26.828033 -4.191978 11.890848 1.6950502 31.417616 10.804636 -12.758802 1.0049945 3.3261871 9.404989 30.727549 -32.83546 -11.160006 28.947838 -22.246853 1.9537555 9.243232 1.607996 -21.873405 5.14334 -7.8490605 9.035283 16.815796 24.638405 38.186775 -7.3613386 -29.025581 9.099815 -12.790113 -12.890448 19.040049 -0.39005113 22.60257 22.085546 -15.88381 13.216812 11.664303 22.533396 0.8051063 3.4748194 -3.9980338 1.4439447 31.1347 12.983175 -19.218151 -18.191566 -3.3038487 5.002542 -13.838767 1.3434118 14.108945 4.731791 -1.9832205 -3.6544003 10.581597 14.214322 6.8197856 28.622078 0.50545025 -0.11964992 1.1778895 8.394782 8.752254 12.584236 8.843085 4.83244 -9.746618 -0.67144996 9.334262 10.362692 8.937742 -10.436668 1.05944 -2.2169814 4.52417 5.6384964 -8.098319 -0.03079921 8.205676 -18.463926 -0.40295342 -0.7070251 -7.5266805 -6.8304076 21.305708 -9.9837265 -9.103777 13.092953 -12.3017025 13.157045 -35.749184 1.1960151 -16.725882 -0.5219094 -8.900064 12.583383 7.3185086 6.6419044 -6.772247 -10.132589 2.7819018 1.7875087 29.658096 -3.4632907 -16.948738 -6.3978877 -4.710723 -4.646048 4.6825724 -6.4214697 8.938486 8.297944 0.7096795 -4.7362413 -7.2917266 17.964031 15.336181 0.7563268 -5.2245307 5.1826534 9.997966 -2.3898687 14.106999 -18.99122 -17.280132 -6.233524 3.5841708 -12.118696 -1.26019 -9.233564 12.460924 -0.48918316 8.339474 -9.00533 19.376347 -7.5384283 -10.388047 -4.2214518 3.2893999 3.4526384 7.864486 32.646877 -6.481931 -10.718898 18.94018 -5.1979036 -8.002458 0.44678074 -8.727108 -1.9842005 21.013388 8.191414 2.1559153 -11.905256 16.036222 13.109467 15.357468 1.7806103 20.056908 -2.8809235 11.01326 -15.672121 6.1725197 -1.1120102 9.287493 9.790273	1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 38:4(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
72551514	10.0257 30.108418 5.752951 -13.35168 5.845147 -30.93904 -10.03892 16.064114 -8.031311 22.044767 30.805607 -22.605808 3.8184514 10.456841 8.267663 -11.301024 12.481673 7.9967875 -47.1167 17.247396 -20.461416 -18.643032 -16.734823 -27.993792 -22.866423 14.51814 6.51782 31.737864 -13.021107 -20.001137 1.1896042 -7.3043833 -2.566281 20.36174 36.406418 17.455458 2.6262078 31.563591 -1.0489502 10.202519 -9.663983 -12.559216 -8.590965 -9.094385 -30.042593 3.082537 6.268593 3.1412644 -5.823834 16.93742 30.910112 8.179403 21.524078 17.911018 21.863253 -13.7286825 0.8892697 1.5302361 -7.148298 -18.967764 4.766078 -25.893265 10.765198 32.995754 0.57086253 0.17606518 7.95037 1.2516809 10.59626 -9.260665 5.62845 3.6979094 -24.971983 12.929222 -1.7938299 8.543437 -20.315481 20.877983 11.270014 9.5211 -14.50699 -7.342129 3.601273 23.521944 5.503729 -4.3377514 11.65551 5.5245466 31.025908 -21.610418 -1.1078514 2.5469582 18.457064 -1.0954012 -8.711015 -2.0867963 12.093231 -1.3295354 8.665473 10.11814 16.515068 11.639204 -18.945066 -3.4288466 -11.372256 5.6572986 0.46864057 3.46584 13.654105 31.956612 -24.179356 -1.4988065 -26.520962 -9.06216 12.86776 -0.41209906 -13.823919 12.8436985 22.168785 25.356928 35.724136 0.4689819 -21.72969 0.97171587 23.499231 -45.66956 40.17974 33.239468 -11.449402 34.016445 26.685362 -10.2914095 -23.091053 22.531595 37.1439 -6.9931197 12.989842 0.69387716 41.192245 20.189947 -6.5865445 -5.6941543 9.083424 22.245632 38.987885 -42.090965 -11.792348 39.397697 -34.157604 2.4452453 15.74822 -2.8652391 -36.05096 7.7475896 -12.292188 8.952942 19.86083 32.517292 42.256725 -15.514568 -26.48114 8.592636 -24.24595 -16.411396 21.850374 -7.8419456 32.738403 25.130196 -18.738937 5.6086726 6.4675016 21.424574 11.470935 -2.119301 1.250221 -2.9059248 40.022896 12.549631 -13.084463 -12.18617 1.4249868 1.4388558 -12.180575 -2.4255536 25.648098 5.0945916 -6.872168 -6.735674 10.329093 8.584404 17.506601 25.822424 3.4465847 -6.784548 -0.93125653 15.857053 9.993888 2.3925946 5.810466 2.0143516 -8.125844 -8.008313 15.385143 14.543802 9.292359 -5.3584023 3.1216986 -11.005059 15.356992 9.021095 -0.3898966 8.078635 11.11738 -9.297362 4.7668056 7.335006 -4.4347053 -0.5598149 20.507257 -8.7407675 -9.426286 4.4144793 -15.020952 12.53824 -39.39548 -3.079488 -17.806156 -1.0130775 -5.457814 6.9914827 6.3234754 14.806867 -8.519393 -12.631132 3.4750595 1.9532077 31.766151 -6.958607 -14.691935 -12.702982 2.2470205 -2.60003 1.9784682 -8.913709 12.750683 5.912046 -2.1261332 -9.281593 -9.60584 16.124487 25.968742 10.536795 3.63673 4.2852535 2.878088 0.38883218 17.178537 -24.701809 -18.386583 -9.622592 2.6777713 -15.562323 -9.250736 -8.656486 10.274622 -1.585024 17.718615 -4.1339855 20.901682 -9.730284 -7.4485006 2.3402753 10.35749 0.058060832 18.956549 24.134497 -5.460616 -11.657412 12.197094 -5.125132 -7.9153223 1.6037332 -12.798577 3.974048 22.543722 1.4753597 1.9269162 -12.259745 17.75851 4.638522 18.899595 -2.059482 21.545427 -7.4244494 8.388151 -20.099535 1.9348444 9.415252 7.440674 9.755592	(3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-).
71081	1.0806657 1.7662914 1.1723751 -1.6499332 -2.3437142 -3.2470012 0.45239305 1.3404851 -0.7532945 1.4876989 1.4760845 -0.66513485 0.3423195 -1.9023209 -0.92418915 -1.9260848 -0.88032764 0.003984764 -0.92577016 0.86605215 -1.9796011 -2.9675655 -1.4282713 -2.038403 -1.2175912 0.60819983 1.6976727 1.4178883 -1.0668396 -2.1927109 -2.3080816 -2.53264 0.5400235 0.9361458 0.904302 1.2860272 -0.12831146 1.2173184 0.5911375 4.272509 -1.7916416 0.2799735 0.9241704 0.23856023 -1.0011916 1.1516088 0.28556016 -0.1550219 -1.8480165 -0.52298814 3.4831634 0.01636462 1.160676 1.9992858 2.1542578 0.45114815 0.7926525 -1.0148772 -0.66586035 0.22650254 1.1164876 -0.26408315 -0.4760983 -0.34445846 -1.296665 1.6633642 1.64484 0.040870175 1.1211139 -0.57303965 1.9527657 1.8383603 -2.4735923 -1.4216313 -1.8776662 -1.5645876 -2.0272846 -1.0979376 -0.48942807 0.29308063 -1.5848309 -3.2197049 -0.82180077 -0.29386437 1.2865237 -0.9439684 -1.1529214 1.961853 -0.9788132 0.9913244 -0.19359729 0.7415864 -0.42438865 1.790435 -1.4630084 0.9391513 1.6017258 -1.1978514 -1.727292 -0.8286431 1.5029514 -1.1636574 -1.2188134 -1.5807672 -1.5013695 -1.10021 -1.1428494 -1.5730069 0.33299565 1.4999479 -0.011144131 -0.7133781 -1.0740952 0.5140496 1.6280718 0.6233432 1.4459888 -0.2562831 0.8321388 0.3471787 1.2446716 -1.9866269 -0.832538 -1.1351546 -0.33819973 -0.8246171 2.0050378 2.207839 0.3163103 0.2306104 1.3795114 -0.0760184 -2.353969 1.154687 1.133279 1.2819881 0.62176394 -0.6583922 3.1875925 -0.046691895 0.7866676 -0.35262597 -0.81129056 2.1688695 2.7700233 -2.506522 0.27169818 1.4281821 1.4488304 0.38630018 -0.096660644 0.35376328 -1.5143191 -1.5462573 1.1036413 0.53049123 2.6953516 0.21275434 0.88877445 0.23940592 -3.0819867 1.116872 -0.15416473 -1.5366795 0.053286627 -3.5547383 2.2972884 1.2904245 -2.178268 0.6169838 0.037351504 1.0181601 0.83501303 0.21419193 0.7303398 -0.5852275 1.4313165 2.3176446 1.3263808 -2.1416073 2.2574463 -0.39807025 -1.9596889 0.49274272 -0.6568202 -1.0767542 -2.381866 1.0766745 0.7465645 0.7408846 2.3636062 2.638794 1.1439497 0.09838006 -2.7529554 0.68759805 1.6750216 0.5803757 -0.21211478 -1.0314436 -3.1314375 -0.6788325 0.6019969 2.5520291 -0.58060867 -0.6003873 2.076469 0.341009 1.8636909 1.7978598 -0.114261165 -0.095206246 0.0852264 0.038972497 2.4423428 -0.740373 -2.1901715 -1.68276 1.312293 1.0835822 0.8637027 1.0887818 -2.117288 1.4002589 -2.6158621 -0.23433235 0.74915653 0.6374204 -1.4846246 -0.0635171 0.095611475 1.5285364 -1.4026033 -0.5406483 0.98537874 -0.5666058 1.4564126 -1.4689857 -0.44616473 0.004936807 2.002756 -0.0597843 -1.3248262 -0.70765173 1.2135658 -1.975621 0.17329666 1.5370789 -0.82447124 -0.27111658 2.0747662 1.1213565 -0.9098846 0.85989934 -0.8539351 0.41134626 1.3523123 -1.0523679 0.93869233 -1.2645469 0.8735064 -2.132135 0.30504352 -1.1079346 -0.9777191 0.7015638 -0.22318903 0.75503093 1.3332487 -1.324353 -0.6523528 1.4616053 2.6471927 2.9779375 0.8885842 -0.5779228 1.344315 -0.91699266 -1.6742667 -0.14314777 -1.1512277 0.4270209 -0.45810068 -1.3670143 0.68955946 -0.5968461 0.6122788 0.011585653 -0.025999483 0.009295657 4.262021 0.078009576 1.0539639 -1.1224967 -0.061739776 -1.5551349 -0.42162958 0.07245503 2.6903768 0.72858053	Oxalate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of oxalic acid. It has a role as a human metabolite and a plant metabolite. It is an oxalate and a dicarboxylic acid dianion. It is a conjugate base of an oxalate(1-).
46878487	5.7622004 11.909594 -1.698179 -4.0317574 2.3650446 -5.076091 -4.4971404 8.544475 1.5356593 4.8123517 8.233164 -8.212799 0.28993607 13.389858 3.096245 -7.3813233 0.72629595 0.8475442 -14.16756 5.078058 -8.275564 -7.584533 -8.336246 -4.336121 -8.7382 3.1169982 -2.6132507 8.0132 -4.5205026 -7.132879 -0.18304813 0.580185 2.363906 7.152719 9.244687 5.463123 1.7099991 6.2772365 -1.7577928 -3.0161397 -4.7890997 0.71522063 -1.4491524 -6.2501917 -7.745078 3.0815356 9.206096 -4.1919513 -0.19311415 -2.4113102 10.305308 -3.977576 6.06073 5.1859155 4.796661 -2.9203227 0.11814996 -6.18074 -7.3858542 -6.4189835 1.4529018 -5.1272254 3.4808865 5.860181 -1.010154 2.2424858 -0.22100025 0.5675642 0.08085066 0.49533132 1.4671377 3.8034909 -10.4889555 -3.4141688 -2.7362428 1.5530971 -10.298001 5.7960744 6.656262 6.517088 0.06305077 -5.5977197 1.4672679 0.69013846 -3.3812191 2.0585508 7.253053 3.0891383 9.990745 -3.6198997 -7.0111575 -2.1170511 2.6311307 -2.998209 -4.5504107 4.5241437 7.8622084 -0.14628768 1.9271969 2.2983422 5.3442583 -2.5276933 -6.2163224 -1.9410646 -2.5826044 -2.096664 3.5015574 -3.6946402 4.7048793 6.7702575 -7.4760175 -2.641977 -7.72398 -3.8283336 9.657747 1.3855977 2.9715164 -2.3265982 4.706025 7.590119 10.904902 -2.5983047 -14.104183 1.8684056 6.204355 -12.719228 14.974718 6.226041 1.4753426 9.3383465 7.842921 0.20972325 -10.678564 4.581166 13.442914 1.8622198 6.1778126 -1.2493585 12.064791 8.323224 -2.3132312 0.072239414 -2.412784 5.8585014 10.564678 -10.523683 -1.6487195 12.121899 -11.315556 2.1951203 8.419287 0.33546472 -16.158506 -2.090288 -2.5824711 0.9292249 7.835625 8.892874 6.570859 -7.9695935 -1.0292399 3.031494 -11.16143 -4.7457943 5.862476 -7.686711 10.543502 5.00258 -4.010777 1.2543459 4.128757 4.964882 7.5284734 -3.4114773 -0.6851888 -4.0625834 9.753688 3.4574635 4.256711 -2.6579814 0.90320027 0.4659298 -3.1497517 -6.7744675 4.7173057 -1.7467338 -2.6609597 3.465413 1.532936 -0.73039454 11.043101 8.616506 -0.16422112 -1.4643469 -5.177806 -3.2838562 -1.276087 -3.6815758 -3.3420682 -2.7970724 -2.7776766 -7.042787 6.2984767 7.456817 2.1236556 4.6687007 -0.37322253 -2.4685006 10.419189 6.4104633 -0.35841212 4.4144206 2.5396557 5.4991307 -0.61499673 3.3211043 0.5940664 8.464327 5.437303 -0.09688202 -0.9553845 -10.48411 -5.8685985 0.7766484 -9.041125 -6.4086657 3.8756871 -6.1488967 1.0486734 -5.180769 -0.2578233 9.455048 0.122319646 -4.667154 1.6358659 -1.3540186 4.9984884 -3.362015 2.5251846 -0.302339 4.291167 -5.629708 -2.4533677 -3.84644 6.2836533 -0.035568744 3.734904 1.4713014 1.4463507 0.75022906 2.669373 3.77354 6.875767 0.5663022 -0.8823439 2.5527868 2.427222 -7.5656347 -1.1563339 -7.321691 0.76373935 -2.7753978 -4.6539903 2.1643112 2.547397 -0.118037716 -1.1566635 1.4923409 0.88613474 1.0657865 -0.32101318 5.165592 7.396145 -0.34547073 10.988589 -1.4313247 4.7682877 -4.252293 -0.31324753 0.7535402 2.7918942 -7.1011524 -7.490374 2.8118932 6.691301 -6.323155 3.324091 -1.5685866 0.8014884 -2.8574483 5.796593 1.7537509 4.8479524 -6.3671303 2.9880497 -7.1615086 -4.4554753 7.438609 1.0478616 3.0874808	2-(1-hydroxyethyl)thiamine diphosphate(2-) is dianion of 2-(1-hydroxyethyl)thiamine diphosphate arising from deprotonation of the three OH groups of the diphosphate. It is a conjugate base of a 2-(1-hydroxyethyl)thiamine diphosphate.
72193634	-2.5857606 8.737392 -6.8941765 1.1454047 -4.196398 -10.6298 -11.694475 0.7973023 3.081666 10.150168 2.160075 -3.568162 0.6798641 17.600897 7.9720826 -1.4184545 10.956697 1.3380401 -19.202133 7.011927 -5.862031 -16.83758 -6.865125 -2.139293 -4.8117723 0.35485557 -1.2021415 14.304817 -1.0985826 -10.817931 -1.9033387 -6.083291 1.9972041 7.8161407 10.781823 2.1466582 0.32345274 7.747332 -6.638208 -2.149872 -1.4438965 7.9194517 11.383613 -9.867625 -3.500725 -10.948554 4.2762413 1.0722616 -0.4422323 10.240781 12.716974 -6.6526103 12.125979 2.4185708 2.2002594 1.1296929 -5.788168 -3.0214462 -5.7474885 -0.37728685 5.755989 -2.0986276 -3.990381 10.432343 -5.8337736 0.3289379 1.9994943 8.889392 2.3050447 -3.7606702 -4.918394 8.481299 -10.504858 -2.299047 3.220439 -4.880778 -7.767294 11.764455 7.5497074 13.37136 0.55222297 -2.1828642 5.7757807 7.985439 -1.9036233 -4.9564147 9.655529 -7.4077344 13.223464 -5.6086864 -0.19939303 -0.25721544 0.39957598 1.93099 -3.953993 5.8745413 1.4195234 5.3169217 -9.853948 -7.640977 -2.7216678 -10.661656 -13.0007105 -2.9946585 14.542985 2.4079256 3.9868863 -14.046871 -3.1438053 6.444299 -5.56116 -5.4980345 -5.738992 -3.5455024 14.836462 -7.719838 7.50317 0.56762934 7.176662 10.40506 4.694176 -1.897414 -9.770618 -3.4501057 15.939147 -19.418226 15.837646 5.151607 -1.3182434 13.499621 12.769481 2.1417909 -14.989357 7.893749 20.068474 7.0037694 2.3877058 -2.5318053 7.975788 18.11102 -4.555313 -2.946931 -3.3717506 6.7716293 14.011758 -8.030865 -4.2937927 4.4994287 -14.355402 0.60427064 5.4263024 -4.2859626 -24.662285 3.9934976 0.89773536 -4.340062 13.279856 3.2801254 7.711642 -12.997086 -6.4260044 4.3905864 -8.132095 -7.434894 2.2538157 -4.424038 15.529289 7.8273296 -15.791667 -6.4650073 0.7663631 8.974869 7.0735097 0.116087094 0.5434972 -9.301521 3.521298 8.809399 -3.4249158 1.9981458 4.9078126 3.0718699 -10.589815 -4.894354 7.40485 -7.1741905 -15.184209 9.6549 2.3614638 0.5374774 13.746768 3.2992437 0.38925582 -1.3502417 -0.9270652 -0.46793717 12.497023 -0.013622573 -0.37167805 3.448355 0.66783696 -14.943296 5.92522 11.198578 0.95817685 4.3315477 6.7946515 -5.530017 8.10596 7.4209714 1.108625 8.880964 1.0063126 -8.038138 5.950205 2.5614896 -4.1034093 3.8701262 -1.3701541 -6.647356 4.3938746 -14.063991 -6.4949737 -0.15004951 -11.0743475 -7.755279 0.80907667 -1.8624794 4.448495 -1.7521584 4.3050947 9.844593 7.9161277 -4.834057 -2.395406 -0.36172345 5.307404 -0.8136891 -2.9867795 -8.980321 -1.7800328 -3.9564493 -9.026785 1.259846 -3.35292 -7.5664983 2.3589902 2.153226 -7.0683794 -5.4879975 6.7558208 7.251222 -4.5259867 3.0120482 -1.9734713 6.3326907 8.167006 -9.559255 1.6083097 -2.2111063 -8.751103 -1.2124796 -12.145804 0.1852328 -12.670106 -3.9024065 0.22515038 -1.7249047 1.9649506 2.1603196 3.8151178 -4.9410534 -4.2407665 12.212174 11.926766 -6.77172 4.785099 7.246072 -0.1314244 -4.7291837 -15.0219555 -8.42775 -6.369264 10.65044 6.349949 -10.645254 -6.243839 1.7747056 11.44118 3.7280095 0.40284368 -1.5222418 20.176888 -1.0874172 -2.1189647 -12.863324 8.402923 -4.077229 -0.8751934 10.029556	19-O-acetylchaetoglobosin A is a cytochalasan alkaloid that is the acetyl derivative of chaetoglobosin A. It has been isolated from Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is an epoxide, a cytochalasan alkaloid, a member of indoles and a macrocycle.
102093872	0.001596272 4.0161977 -1.9675668 -3.1092095 -8.905535 -4.352404 -1.1272111 -2.152238 3.0854843 6.145056 7.564325 -5.9210215 -2.2848492 8.058504 2.400105 -0.46685988 9.585096 -3.7513835 -12.725198 3.686922 -2.553659 -12.439661 -6.2415257 1.1805115 -6.1158953 0.36315387 0.26396897 9.639186 -0.5179101 -8.232838 0.9312179 -3.1923852 -3.106125 6.3594737 10.08529 1.2013592 -3.5904303 6.480798 -4.2154503 -0.7813593 -4.5901318 4.22306 7.1628385 -6.5670147 -2.520291 -1.7754782 -0.028155565 0.16894604 -1.1314578 5.197935 5.849528 -4.7886314 3.7420862 0.16600183 2.4827952 8.246029 -4.4208646 5.5283313 -2.2241127 -1.4414654 5.289106 -4.1717324 -3.2012682 13.754977 -4.438189 -1.9850212 6.1697645 6.1685295 -0.61405 -2.8859057 -5.3543625 2.2061274 -9.753028 -0.20205447 3.7525203 -1.1532819 -2.8251517 8.274536 3.5194278 6.8635235 -2.6223032 0.20283747 -0.9174495 8.80484 1.6623082 -5.5815663 2.4978952 -4.3119655 10.226017 -4.4164023 2.3516872 -0.28849813 -1.7505682 -0.7387708 -2.747155 6.8228197 1.751847 4.2572913 -4.7663183 -2.0372105 4.213483 -8.526364 -7.44745 0.6275558 6.457714 3.4241145 -2.432919 -5.096056 -4.8775163 7.200497 -6.314103 2.627925 0.06288821 -3.8530765 7.5049224 -2.7018735 -0.039017417 0.16770458 3.1048505 7.482404 0.4941126 2.6523314 -3.96112 1.4334388 6.318163 -10.763732 7.4842625 4.411794 -3.1663942 6.7395697 4.067618 -1.1459739 -10.31881 3.2402084 10.624052 2.4850798 3.570439 1.7343038 10.802603 7.0753875 -4.5147166 0.1492214 -3.5339596 1.2810407 3.232671 -8.072611 -9.0211 4.632702 -3.9593487 -1.9490668 -2.866061 -1.4795711 -11.090364 3.6043127 1.5395342 -0.51253 4.7541494 4.45387 4.242436 -5.72054 -3.5238097 2.0802023 -3.4451249 -2.1680083 -4.961894 -1.2222716 12.981597 5.4287925 -10.212138 -2.790749 1.1345757 7.93957 1.5861074 0.8612434 -4.6140575 -2.0721648 3.483846 6.7612104 -1.8632091 -0.10449004 -5.055547 1.5195096 -9.1756115 -0.7965555 2.1191952 -0.92066014 -8.680298 5.2389107 2.0351064 1.1701765 5.6660633 6.2668905 2.0637255 -4.379936 7.3978295 0.47617233 9.355702 -0.2919475 3.0814362 3.4864125 2.8552778 0.83976275 3.8150055 8.095581 3.439103 1.7169411 4.471594 -1.9455241 4.762188 4.544821 1.4024458 -0.18315595 -2.103824 -6.991068 4.189857 0.8154912 0.9839786 1.601819 0.7087027 3.8311372 1.670132 -5.1803684 -1.7535579 1.7620515 -6.2314944 -4.0155687 -1.8663313 1.056315 0.97289157 4.6127605 3.423882 3.2234094 1.860069 -2.814578 0.40368074 0.41929337 0.7733577 -0.91253644 -4.3762727 -8.681544 -2.740474 0.36858767 -3.390214 2.4265482 -3.6993902 -2.9339647 -2.197387 2.5413742 -3.8557162 -5.36508 3.6866267 0.01385951 -2.207442 4.026093 0.515199 3.6016517 2.78482 -0.46395865 1.5927453 2.282291 -5.898977 -0.7193715 -5.611159 0.4342776 -2.1367779 -1.661482 4.081984 -0.8401432 4.50458 -3.9733496 2.1604087 -4.726323 -3.3141675 6.7426863 4.822093 -1.0540106 0.13317764 5.145929 -0.6053571 -5.300498 -10.172094 -2.0589259 -2.2082005 5.1119456 2.7947733 -4.098286 -8.290641 1.381325 8.970577 5.0921526 4.487118 -3.5150836 12.144921 -0.6680376 -3.9670527 -9.839906 2.7413564 -0.6889765 1.9632221 5.3855767	Betaenone A is a carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. It has a role as a fungal metabolite and a phytotoxin. It is a 3-oxo aldehyde, a bridged compound, a carbotricyclic compound and a tertiary alcohol.
4091	-1.1292346 1.5459611 -4.880106 -0.49104077 0.8980477 -2.3715856 -3.4001188 1.1488906 -4.9214277 5.154751 2.8879592 -5.2925167 0.20657314 -2.1153827 1.8777355 -2.4754443 0.6649661 -2.6174579 -7.0754175 2.112402 -1.0946783 -0.47432107 -1.2900264 -1.9556676 0.15312767 1.534425 -0.5095696 1.7102972 -0.21289328 -6.470353 0.33718592 1.0647272 -1.5821856 4.5117297 3.3265827 -0.7250422 -3.5116944 2.4410532 1.9429756 0.3080338 -2.557053 1.2691877 -1.5958979 -0.88715476 -2.682144 -0.097839415 -0.4686635 -2.250751 -1.4685099 2.157329 1.0931532 -1.9293963 1.7589524 0.11393285 1.5571343 0.5659936 -0.6447213 -1.720587 -2.1298764 -2.0367973 0.7898729 0.21258792 2.3313897 2.0991023 -3.6562712 2.0916038 1.6042864 0.6682532 -2.11517 0.6257104 1.3412774 1.9207075 -5.4146976 0.008390419 -1.8109614 -0.97401893 -0.7235931 -1.0946224 2.263852 4.565782 -1.7734839 -1.4651412 -4.5065827 3.8324826 2.384729 -0.56040096 1.0058298 0.9767602 0.8953366 0.40971845 -0.91340005 1.0198313 -2.1144598 1.1885003 -0.45987207 -0.49670857 -1.0306511 -3.0775576 1.7137692 0.2026249 1.2035484 -0.9117188 -0.7873137 0.39114454 1.741683 -0.23263219 1.787445 -0.9817615 -1.6997358 1.3697832 -3.1565692 1.0644424 -3.566367 -0.89865136 2.848772 -1.2846401 2.9456527 2.4929395 -2.1739125 2.6132593 1.205635 -2.01881 0.37607646 1.413585 -0.38063097 -2.8617332 3.9973347 3.6719012 1.0841866 2.0911689 5.058594 -1.6479938 -3.0638375 4.647831 0.104499176 -1.898006 -0.74318314 -0.30369234 3.0950878 0.29565737 -1.5083477 -1.5423717 0.28016818 -0.0128517 2.5781934 -1.4304007 -1.0774438 2.9919832 -4.0540433 0.60120225 1.3828765 -0.4977016 -0.13560152 0.85911745 0.05733792 -1.8936558 1.9417655 0.5956844 1.9651133 -2.4331656 -2.237202 -1.4810134 -1.8584245 0.08256156 1.9586514 -2.278066 4.737972 3.8508108 -0.9743483 0.28994742 -1.0844811 1.0170705 1.689365 2.3050828 1.8530189 -1.954862 2.220282 2.0812612 -3.3347654 -3.2244132 2.206755 -0.8953451 -1.5014787 -1.054318 1.9105818 0.17981054 -2.444946 0.2750885 0.2623113 1.0529892 4.944498 1.9404318 0.32054234 0.8231707 -2.139072 0.32459873 1.9904599 0.47872064 1.7000784 1.2921886 0.3012294 -3.0949054 -0.06779984 0.35689074 0.15384561 -0.8896131 1.444139 1.4258478 0.33909953 1.4521153 -1.4485779 3.3010724 2.6407115 -0.7274588 3.624233 2.1281142 -0.5760938 2.09874 -0.1883719 1.108009 0.09023614 -2.8959274 -0.9474645 0.6080215 -3.0112932 1.6614653 -0.8081638 -2.752422 -2.4116387 1.5036942 -0.3466196 1.3051018 -3.2524955 0.2391537 0.2304377 3.7531314 -0.037975274 -1.2392979 0.43413296 -1.2653177 1.8165431 0.93812704 -0.3644613 1.0235952 -3.5688586 -1.2264006 1.7453686 0.30578724 -0.26361924 1.6483841 3.1836786 -1.2918159 0.23671582 3.9698792 0.77130306 3.6250951 1.235968 -3.4437456 1.0889275 -1.7973981 1.129304 -0.8727059 -1.1515563 -1.072273 0.6017557 1.3082188 1.3098556 2.995492 1.9650719 2.311885 -4.449312 -0.6347915 1.854281 1.765128 0.96092206 -2.910611 -0.3402768 1.3688382 0.37250072 -1.2843236 -1.5589868 -2.5432496 0.27599752 -0.54342055 0.88019603 -1.6781378 2.13808 -0.570168 -0.12848464 -0.4155982 1.7770573 -2.7074683 0.34916925 -0.9981388 -0.01867729 -4.016997 2.2405062 3.3654413 2.90167 1.6125485	Metformin is a member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. It has a role as a hypoglycemic agent, a xenobiotic and an environmental contaminant. It derives from a biguanide. It is a conjugate base of a metformin(1+).
25799416	0.83436835 2.2791348 -0.318033 -3.8939438 0.8612879 -5.6525526 -2.776568 2.4824605 -4.5636578 4.2406545 5.141513 -6.9796567 0.64714515 -3.4192586 -1.4576145 -2.8920777 -2.0926266 -0.5655024 -5.0330296 1.5257207 -5.057566 -2.4219325 -3.457023 -5.401461 -0.7098685 2.795949 1.6659659 2.3539984 -2.8593597 -4.4436545 -1.2083243 -2.5011616 -0.3828296 3.3169396 2.460164 1.1012272 -2.7471921 2.9986567 1.8663622 5.527679 -3.3367858 -3.355613 -2.3338068 1.2376798 -4.351631 0.86339986 -0.04558442 -0.2819687 -3.574908 2.924059 4.165975 0.6548556 1.6165941 2.3265204 2.7992523 -1.088491 0.7553179 -0.4487694 -2.4052305 -0.96426475 1.2783812 -2.565633 2.7357435 1.9711424 -1.5753189 2.8741088 1.9541879 0.47098505 -0.3360036 0.3090498 2.186603 2.0609047 -4.8430033 0.4258179 -3.5310652 -0.8119728 -2.7479894 -0.7859353 0.3123008 4.8212786 -3.883304 -3.6992404 -3.6232557 3.9532757 1.3690826 -2.9996305 0.9530506 3.7378695 2.2769887 1.7297496 -0.5721481 2.0785093 -1.8237858 1.4788461 -2.5328693 0.2643037 0.018873021 -2.3728218 -0.96278363 1.8312253 2.3331609 2.1320794 -3.3739228 -1.8198247 -0.14900662 -1.4167826 0.89869016 -0.81465614 -0.3134795 3.2244842 -3.6576722 -0.12990157 -3.24003 1.1701195 3.0273275 -2.1224012 1.8981929 0.4934572 2.067368 3.072098 3.5837333 -1.3674185 -3.2941935 -1.0627333 0.28015006 -3.1174855 4.9605284 6.3077755 0.6621497 0.56895125 5.386671 -1.0724607 -1.7956038 3.0416007 0.7428628 -1.9635675 -0.012043625 -1.3674072 6.6072655 -1.092543 -1.3210691 -1.5060954 3.1896038 4.1651845 6.0797257 -4.1079555 -0.70391464 4.8695564 -3.5027223 0.58227503 1.4560997 1.3791645 -2.2207158 -0.849854 0.576441 0.2785172 4.119972 3.0023856 3.5916035 0.18508345 -4.8945017 0.9658338 -1.3668134 -3.3020906 3.4108777 -4.275162 5.3889427 2.101326 -2.8683543 1.1975973 -1.1660485 2.810381 0.760375 -0.77330947 1.2666527 -1.9744791 6.15406 2.7200973 -4.3115654 -7.820478 4.284969 0.056159288 -3.0003529 -0.5034583 2.9495487 0.9510429 -2.4653864 -0.9814889 2.7188292 3.6512725 6.1822557 5.89699 -0.05240096 -1.2145569 -5.702933 2.295846 0.5818427 1.2447658 2.3977227 -0.90737194 -4.3375597 -2.6407511 1.0103546 2.7024698 -0.055955097 -1.7725677 1.9890344 1.6768825 2.807372 2.6887789 -1.951521 1.2668722 0.77212286 -1.0998977 1.8079814 0.93166274 -3.5333364 -0.63242704 2.2800386 -0.0030796677 0.3076886 1.18308 -1.6670423 1.2793424 -6.655106 0.9876368 -1.1603937 -2.1890564 -4.248612 3.3644645 -2.153468 1.99937 -4.216452 -1.2712057 1.8823259 1.2654043 2.778705 -0.9266672 0.6316977 0.56475914 2.9990358 -0.23317075 -0.36245888 -0.9409905 0.9642775 -1.8700675 0.3438471 0.44105056 -1.6398809 4.2939773 3.72123 1.2810092 -0.14195967 3.8090935 -1.258448 1.5605782 2.663895 -6.0671215 1.4373816 -0.7739475 1.9523635 -3.2495701 0.3969123 -1.6401818 1.8658178 1.3886795 1.9326081 2.9129963 4.921337 -0.5346198 -3.3858385 0.6005772 3.1693983 2.7176933 2.9999535 -0.2439278 1.036639 0.6086472 -0.3732304 -0.8051746 -1.852973 -2.6801257 -2.46392 -1.7425451 4.8971305 -0.51673245 1.1128862 0.13594778 1.4001917 -0.64959455 5.9089074 -0.036217697 1.8383985 -1.8738787 0.5731441 -3.6501522 0.05841658 1.4463656 4.259019 1.9139246	N(5)-[amino(hydroxyimino)methyl]-L-ornithine zwitterion is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is a tautomer of a N(5)-[amino(hydroxyimino)methyl]-L-ornithine.
91972207	-4.5674644 8.31078 3.1949496 0.09823285 1.0234761 -27.405622 3.006152 -0.50655246 15.490296 5.855205 0.93444955 -7.2416153 -12.821617 9.720232 8.230678 -4.049956 5.9994707 -11.181409 -32.32443 14.970653 -9.513542 -20.055012 -13.406246 -6.320191 -11.129079 2.1352923 2.1771135 8.652473 0.25256738 -7.639371 1.9776634 -2.0301464 3.1414824 12.605876 20.919355 1.2161769 -7.2121544 13.886565 1.9446683 -0.9644562 -13.644593 5.9218984 -1.5887446 2.1947129 -5.174125 -0.6340231 0.26053828 6.830593 -1.8552338 27.605522 8.931676 -2.547542 14.215655 2.8741443 18.764196 2.1792257 -7.2086043 13.141957 -5.2547846 -3.1722536 6.870748 -8.933095 0.93033993 6.95858 -10.05342 0.603896 6.3221087 5.6014743 0.14882867 -9.166918 2.185504 4.09634 -12.943055 5.5366507 -0.2340861 -9.466713 -23.280287 15.856582 1.1610932 5.610393 -11.281006 -9.670573 -6.992899 4.8734674 6.3222823 -3.7268693 8.631337 3.4240222 10.615745 -4.072624 -2.2009134 -0.7112025 -1.999392 5.3925633 -2.4790816 -5.099643 13.472056 1.79346 0.75659066 -4.0008583 9.680823 -1.1601719 -18.300043 0.56334996 12.0435295 5.164083 -2.6549432 -0.14389879 2.2744517 6.252261 -13.038505 7.717193 5.22721 -3.0783532 17.807821 -11.001561 -4.0002184 7.783452 11.839649 11.923499 12.634472 3.9967098 -14.624674 -7.280444 9.566286 -24.301949 22.528318 8.943155 -15.862426 10.693505 0.48019135 4.260318 -15.484861 21.76263 25.99351 5.241914 8.400988 -5.26869 18.868027 17.619974 -10.732869 -0.60214305 3.6625772 4.0614142 28.712442 -8.200577 -10.919599 20.596348 -15.182561 1.6425674 11.907288 3.318308 -9.757439 3.701277 0.06655225 7.235523 22.953041 10.780316 24.434896 -5.44534 -22.463488 1.8947917 -12.267133 1.1239053 6.831867 -3.6398857 34.857056 9.807862 -15.174843 -1.391899 12.507436 15.482912 10.559437 -1.9628074 -4.3667865 1.7346903 17.412477 17.107435 -3.7199194 -2.3927066 -13.7970705 5.4250197 -13.165334 0.3830362 1.8700092 -3.175022 3.321228 -9.361778 4.7331567 -1.121085 9.265553 8.145326 5.205628 9.411334 1.8667119 6.758988 4.016884 1.7153947 1.9953911 2.2202373 -0.7470595 -4.4532733 8.745077 17.82481 7.3133516 0.7494298 -2.995255 1.0594757 -0.018430835 11.015836 1.3043747 -3.6180873 -10.074709 -4.310577 -5.6618476 10.741162 -1.6958513 -0.9137954 4.3014097 -7.7385645 -4.3146534 -1.2290254 -2.714237 12.075965 -4.8353643 -13.394674 -12.190992 5.3527946 6.6545362 6.432153 0.4415918 5.4570637 3.648056 2.6537795 -3.4940886 1.542725 14.456046 -1.0087517 -19.194363 -8.566096 -4.3789635 -2.0227306 -1.4724026 -2.146355 9.407786 3.3959873 4.6296263 -10.440537 -4.1043024 -4.291395 4.054423 5.3347797 -7.329331 8.123467 6.1951456 10.559353 0.28476983 -18.36081 -7.6031013 5.1091523 -8.509069 -7.38638 3.5427659 -1.2725468 2.1727765 -6.0580325 8.6036825 7.429765 11.723755 -0.6964242 1.470384 -1.2747384 1.4852529 3.196226 20.151365 16.352139 -2.1366637 -9.033612 10.50916 7.0133085 -1.6068287 -4.444282 2.5212295 3.1825492 14.067031 -12.705117 -5.56435 -5.8585057 17.091362 5.062595 8.04561 -9.897158 22.91883 -3.2816575 4.1779227 -18.739367 -3.998738 -5.149583 11.564557 5.2294526	Alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->3)-D-GlcpNAc is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-beta-D-glucosamine units connected in sequence by (1->2) and (1->3) links, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.
10087245	-2.9215329 3.5353384 -0.9781842 -2.30363 0.09010415 -5.671922 -8.537779 -0.6658859 -4.6066904 2.628942 8.141148 -6.569516 4.642508 7.821262 2.9367504 -2.9903142 3.3519163 1.6548334 -12.817399 6.321265 -1.4867965 0.8757918 -0.19506893 -8.70068 -2.2325628 -1.4273167 -1.2635388 9.662496 -3.0558965 -5.5499344 1.0037503 -1.2522817 2.8139548 4.24736 3.1452467 1.7046732 2.2370238 2.611829 3.4841845 -2.9205585 -1.197549 2.5924852 -0.085300215 -6.1113195 -2.1203737 -6.492607 7.6083894 -4.7633357 -1.5275427 1.2143607 9.533735 1.2686224 2.0922766 4.258029 -3.1128945 -1.0218136 -2.5384498 -5.1766677 -3.564261 -2.4114556 -4.533251 -0.8425842 -2.7462294 5.104936 -0.028763585 2.6504834 0.7296849 -2.8107362 0.31630427 4.023869 0.68708575 4.087092 -2.981901 2.1130219 -6.851735 0.24367067 -7.2501473 5.928685 5.546607 9.155219 0.65431875 -3.2120905 -0.4886691 3.9335506 -1.761388 -3.1059654 0.39194867 -3.4309552 9.895135 -0.7923368 -2.7069802 -9.136623 0.09463401 0.9629118 3.3950372 -0.43756714 2.994987 -1.8151827 -5.866952 1.4305463 2.1506128 -1.9139189 -3.9779632 -2.9948857 0.8750959 4.3494387 2.6078455 -6.1288266 0.35977346 4.9911537 -2.2357469 -4.5752363 -6.4295874 -4.532801 4.8504066 -1.6077178 3.855334 3.3945992 1.2533665 4.03262 2.2522964 -3.7676692 -1.6263027 -0.34168464 8.043325 -7.850182 6.284476 6.2902346 -0.58542645 1.9392117 5.083001 -1.5765276 -7.7582874 2.3911176 5.661533 2.346931 -3.6941257 -4.708665 2.4940574 3.4628823 -1.8776214 1.9575198 3.265124 2.44168 10.831594 -9.4775095 -4.205223 2.7637632 -6.846734 2.1524704 7.2848744 -5.6682734 -8.606488 3.8333135 -0.41602403 2.8036878 1.0566473 2.270355 0.8587691 -5.164939 -2.9300294 -0.45734373 -0.2912582 -1.0042217 7.452734 -4.8443184 11.995612 7.2608476 -3.071182 -3.5061238 -1.4739139 1.73189 6.3257084 -2.8399634 4.144962 -5.5925665 7.3359346 -2.2033248 -8.9853735 -2.866449 7.446782 0.2256794 -3.3739307 -3.039537 4.1018224 0.72693276 -9.356992 1.9054672 -0.27111012 0.75930625 8.623565 -1.8450112 -1.1262283 -3.7914357 -3.1429439 -1.8564298 3.6290495 0.08439061 3.8704362 -0.85140735 2.6677744 -6.744505 2.7088213 1.1048632 2.1079383 -1.46542 -1.8379278 -1.663614 6.816426 1.3141482 -3.224009 8.09727 2.9266877 0.07663891 6.5875006 3.8982863 -4.682681 7.8104024 3.526268 -1.0837333 5.4195585 -8.014771 -6.9268956 -3.121265 -7.685068 4.1975303 5.581319 -2.4539196 0.66160744 0.61561674 2.3198578 13.063765 -0.7915058 -2.8903978 -3.2977104 0.8262357 -4.224538 0.34155315 -1.0767443 -1.1127636 2.6128922 -5.8671756 -0.2134078 -1.5072356 -1.6708796 -1.7868536 3.681209 -2.4551132 -6.757495 3.5161622 -1.4928198 5.555555 9.037727 0.13951474 -3.7546399 0.5630015 3.4969099 -6.802955 1.2597132 -6.2419386 -3.6648746 -3.223436 -6.3769846 0.055953458 -4.4376845 -1.9399366 0.8826528 2.9371133 1.882515 1.1341614 1.7498742 -3.5583677 1.4287761 11.249829 12.546943 -4.956858 4.4912243 9.730151 1.6970596 -0.8789358 -9.997413 -9.557907 -11.683914 7.6033354 5.401056 -1.0823638 3.987368 -2.0591087 4.320247 1.1422464 3.8519049 4.2297006 8.242275 -2.9711986 2.901333 -5.161655 0.06536728 2.6701174 3.3543036 6.7199783	NK372135A is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a monomethoxybenzene and a dinitrile.
6602346	-2.064473 2.5860515 -0.6824289 -1.7162517 -1.4837227 -9.194036 -0.19735348 0.2307679 4.416526 1.7412305 1.6432533 -2.6184266 -2.9714603 2.2849133 0.61070645 -0.2130491 2.2406356 -3.8666382 -11.099526 5.5391164 -4.5170918 -8.076447 -6.1503315 -3.3683107 -5.2354016 0.13788924 1.2278335 5.2241206 0.65497357 -3.5666494 3.3483982 -2.643181 2.2785435 5.895663 8.1911745 1.1403377 -1.6179621 4.648273 -0.09863691 0.83660144 -4.6977534 3.389975 -0.93966806 0.08790515 -3.2801297 -2.7329726 1.2765849 2.1506617 -1.5408883 9.390107 5.2291455 -1.8315241 4.3696203 1.9084042 7.551054 -0.11531775 -0.84110737 5.229558 -1.4930683 -1.3341749 2.4793603 -5.1367445 1.5327266 5.5712895 -4.762217 1.1675498 5.1642814 2.7630837 1.6424583 -3.202561 -0.1343541 2.5997145 -6.43989 1.1959531 -0.8087572 -2.636725 -9.253186 4.346378 0.8665715 2.6403053 -7.619284 -3.1582947 -2.4275033 2.9060037 2.0484614 -4.267544 1.6191943 1.2869394 6.3197646 -1.406977 -1.8358574 -0.37715828 -0.17879978 4.1425023 -3.8435142 -0.1745226 3.3905427 -0.77756965 -0.8921395 -2.3368247 4.866607 -1.0394347 -6.1828623 -1.7722187 3.748368 0.9732644 -2.9102755 -0.996491 -1.4284071 3.4903326 -3.1235502 0.2161237 -0.665965 0.41001612 6.1147723 -4.5295706 -1.6466638 4.32916 5.6969075 4.329766 2.926135 2.0139802 -4.1738667 -2.7913444 4.6819634 -9.652411 10.663894 5.919226 -6.4020953 3.5004065 0.9855815 3.1913137 -8.515793 8.177347 9.580642 1.2091465 1.1412097 -1.0342655 9.853437 5.78933 -1.2232363 -0.9080912 0.73165256 3.718012 8.766489 -6.0524564 -3.023825 8.013811 -5.981295 -0.88499916 1.9597197 0.4966231 -4.9872174 3.2451203 2.0111403 0.7385088 8.76771 4.2664776 8.887415 -2.9249086 -10.459085 -0.4178484 -4.2456164 -2.4855042 0.772632 -2.8932483 12.662516 5.828992 -7.082723 -0.9516012 2.8557315 5.487002 3.9857244 0.39599377 -2.111382 -1.5726798 7.9338665 7.522154 -3.8120105 -2.6122148 -3.23129 0.30545148 -6.2752132 1.4886028 1.9325315 0.70984846 0.36174536 -2.9278424 2.840598 0.7056656 5.304429 2.410417 2.319701 0.7211377 0.61804557 1.6547809 2.1763334 1.207185 2.2912188 0.40666655 -1.970772 0.27252087 2.0416672 8.066334 1.9566963 -0.24112654 2.3156257 -0.44336003 0.8363809 2.509454 0.9084928 -4.0274134 -3.4301639 -2.0925074 -1.5490382 4.892557 -0.8595109 -1.0976502 2.8784688 -1.4484686 -0.25664645 0.42102176 -3.698319 4.3166027 -3.891231 -2.7477818 -5.172924 2.7381303 -0.7652396 3.8191056 0.51828545 1.4446526 -1.0013041 0.8134012 0.65375865 1.2004249 3.353457 0.47845542 -6.5442734 -2.4767177 -0.9655071 -0.09618512 -1.2044129 -1.6067846 3.9673736 -0.41058317 1.2937708 -2.671533 -3.7858171 -2.8635352 4.0481377 1.959575 -1.7849523 3.025114 0.33201694 3.2096412 2.2738132 -6.358373 -1.703606 2.6621184 -2.665614 -2.5280576 0.05694297 -1.0737315 0.30033916 -1.5932589 2.431661 2.2967563 5.5719337 -1.7941823 0.49059892 -1.5521821 2.4197202 2.2196233 8.893263 4.837257 -0.047696665 -2.5972364 0.8522037 2.7406614 -3.0197396 -0.6573728 1.558789 3.0370111 4.53013 -3.9694095 -4.220133 -2.2582655 4.7560625 0.90575886 5.6419253 -3.916138 9.200988 -3.7400942 0.6920611 -9.729182 -2.0687845 -2.4841292 3.6659153 1.9895358	1,6-anhydro-N-acetyl-beta-muramic acid is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a 1,6-anhydro-N-acetyl-beta-muramate.
10047038	-0.97046924 2.4948936 -2.1113493 -5.6185484 -2.3759398 -4.810896 -6.3710546 5.434684 -0.3119129 4.274302 8.864034 -9.871798 0.94180167 13.728401 7.239852 -5.784781 8.278004 0.1532329 -15.541319 1.5894843 -3.52106 -9.854754 -2.1032395 -5.9865346 -1.0915891 0.31677395 -1.2657219 13.773008 -4.006305 -7.0267816 0.9695517 -1.5148045 4.75805 5.211372 5.059561 4.7182627 0.61604893 5.638222 -0.48044753 -2.6106577 0.40248996 1.1465235 1.7761205 -11.283186 0.7477813 -4.0358224 7.180812 -4.7926197 2.4406424 7.803099 7.6477637 -3.2950528 8.249866 6.4614573 0.80518234 3.021326 -6.276748 -5.480345 -3.9079106 -1.7372934 1.1738074 -5.431881 -3.5283794 6.7350144 -1.8923254 -0.4035603 3.2850137 2.9637938 3.0142493 2.297193 0.8395412 -2.1326566 -5.4135075 1.114727 -2.5012422 -3.1066267 -7.7275796 12.365291 8.325664 7.640316 -0.94756347 -3.2771933 1.3361562 2.0937948 1.6043574 -0.62502486 0.41465458 -3.6586342 11.450862 -4.745737 -2.9415812 -3.5871527 2.180981 -1.2334625 1.6323571 1.9690933 3.3447564 3.7529125 -1.7514746 -0.9685954 -1.2649856 -10.81479 -8.536547 -2.3524804 3.6399074 5.2550745 1.7833614 -8.541279 4.2575097 1.5923123 -6.087851 1.1827397 -6.4852633 -2.6475122 6.751349 -4.9760256 1.1209877 -1.722871 4.27361 11.763387 7.2279186 0.4616803 -0.98865336 -1.3075768 8.13875 -14.432601 9.663742 5.350319 -4.065043 6.7581134 5.5812798 0.2547847 -9.333849 5.1947927 13.115322 4.6301565 -1.196884 -0.8818401 7.6457653 12.20471 -5.874781 -1.7310361 -3.8236084 5.5513315 10.580179 -12.946382 -2.3573842 2.9118226 -12.060495 -0.928176 4.7190003 -2.917171 -17.28472 4.686143 -1.4861878 -0.9549212 6.4255195 4.38227 6.344292 -10.992819 -6.3214674 2.4423797 -1.9260234 -7.663661 8.268253 -1.544144 11.447874 9.628672 -6.238063 -2.9319634 2.6179597 6.935232 4.8398294 -0.5528175 -1.949012 -4.280051 5.821244 4.0093446 -4.9635615 0.67634964 4.121292 0.012136668 -9.984872 -4.0551195 4.725899 0.01304625 -9.110319 5.453967 0.7402518 1.5269827 5.6165705 2.0916955 0.296801 -0.5903343 -2.0530653 -3.8734374 4.8971457 -2.0587769 -0.47849563 0.47153723 -0.4162106 -6.561618 2.1763406 7.176602 -2.8820996 -0.050095588 0.46969056 -3.213865 5.364783 2.9385328 -4.366063 6.414778 1.191411 -5.4327545 4.24128 1.1207974 0.166147 4.5054655 -0.19511852 -2.7697206 2.9427776 -7.0117755 -8.73627 -1.6880283 -8.238495 0.13603666 7.103757 -3.1342168 3.3519056 -3.5867836 5.0392194 10.578079 3.393086 -5.5693507 -2.3223515 -0.7681538 0.23573834 0.42888543 -1.9313987 -6.3548946 1.0151289 -3.8913176 -7.7498255 -0.22930378 -0.348205 -1.2068827 4.7119617 0.7826307 -5.972042 0.47873402 2.1500692 5.311004 4.1987963 0.08997187 -3.3732467 0.39333528 5.494771 -5.643821 -0.2985331 -9.275901 -2.2537038 -6.948724 -5.3195605 6.754457 -7.09704 2.3228664 -2.1661248 0.95579016 1.3655038 4.8830023 1.9920762 -5.638476 1.556809 10.266819 10.800299 -2.0415797 3.4948754 8.100174 1.983729 -1.100258 -14.359634 -3.5230372 -7.2765055 8.684712 6.42212 -4.716854 0.23820409 -0.517726 12.42808 3.8513236 4.1946974 2.0043712 11.090865 -1.4465683 1.3143835 -8.378467 2.9142208 0.11228332 1.401142 6.628902	(2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a methoxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, an aromatic ether and a member of furans.
259331	4.0780516 6.607449 -1.7455676 -2.4301674 0.74306446 -5.565545 -7.191573 0.092230275 -3.0571227 6.650928 9.497637 -6.5652437 -1.1254148 7.920001 2.9860895 0.7097072 7.7652564 -1.1619248 -10.721548 7.3517323 -7.6616545 -6.667108 -6.9763384 -6.448222 -6.0601788 5.891267 -1.4153336 14.519533 1.3645701 -6.2607465 0.53246146 0.23282659 1.1731402 8.462942 7.1482573 1.0327687 -1.4643788 9.082986 -1.0347819 -0.15864676 -8.15703 -0.9421775 6.249196 -3.8172088 0.6527655 -2.8894212 5.4194865 -6.282309 -2.8125842 5.050383 5.664061 -3.5551662 6.525822 1.4982553 4.9111156 5.844577 -1.5654161 2.8157532 -4.4390326 -0.10714363 -0.0048155524 -2.9053063 -1.3281661 9.282088 -1.3522253 0.16888164 1.4141083 0.85875887 1.7327582 -1.0970925 -2.9225879 4.764841 -3.2515361 1.3312708 1.3848958 -5.0701 -2.5795684 8.267724 9.090261 5.2613177 -1.6822186 -2.6657953 -1.6368297 4.4787965 2.5707278 -7.151865 4.868745 -0.19650851 13.748553 -2.7910428 3.7006698 -1.7958307 -3.8741622 2.1711328 -3.8794568 3.5966582 -1.702444 0.100862496 -1.6342986 0.25289172 3.123937 -8.118883 -9.707326 -0.7326627 4.0502863 4.167739 -4.795733 -7.8242593 -4.162188 10.79999 -7.57076 -1.7599068 1.1796818 -1.8874454 6.311751 -5.743715 0.87690294 3.440474 1.6733037 8.035467 4.4992633 0.4023339 -5.383411 -3.3350065 9.468943 -13.611789 11.383428 6.039206 -2.878809 8.446791 7.1988153 -1.9199765 -12.38277 7.0187078 9.924922 6.451551 5.0107117 0.38151807 7.7534623 4.086476 -7.3040237 1.1469216 1.6155782 2.700924 1.9981551 -7.1123147 -4.1679754 5.5426793 -7.0157456 2.624569 0.72920436 -2.8988354 -6.3185406 1.2147825 1.8081264 -1.7944176 8.555837 0.4369443 5.3803883 -4.870324 -7.683442 0.899161 -9.276579 -5.0701137 -5.2114334 -3.8519979 12.073533 5.873417 -6.06078 -0.4739648 -0.8615731 1.6907167 4.5327425 0.4599999 -0.28502733 -6.279883 2.6772835 5.093051 -8.350336 0.89575505 2.4581711 5.909169 -9.481117 -0.5664122 6.412577 0.20668697 -4.7091637 2.4538333 -0.20958602 2.6615648 9.492839 4.57701 2.799182 -3.0496225 -0.98061025 -0.2293933 6.1732135 0.26756382 0.74104446 2.6420717 3.7807565 -5.101022 4.930231 4.4311404 5.5923443 1.8417032 0.77631223 2.7594113 -0.01891324 6.1323857 -4.278746 4.3763075 2.0618358 -6.114872 6.6839237 2.908328 -3.5142343 -2.7414808 -0.79947567 0.69830585 5.651276 -8.227994 -6.4016943 0.43359017 -2.5225115 -5.8989506 1.3599374 -3.5044272 1.2508632 0.8430021 2.3714411 2.350482 3.255726 -1.170036 0.42427045 6.4835477 2.7237952 1.0103667 -2.2083566 -0.9771912 -3.71095 -3.2750816 -3.9435244 3.0780754 -6.2624884 -3.857317 4.6472473 4.6317496 -5.166623 -2.2219512 3.000141 3.3147993 2.0997958 3.7149072 -3.514067 2.3145742 6.488809 -5.100039 0.8567761 -1.9211766 -1.941174 0.8170807 -2.6372883 -0.3306406 -6.1244683 -3.2992635 0.17069805 -2.685517 6.2098756 1.792393 -2.1755457 -3.06182 0.5159471 7.984319 14.234315 -4.9474707 -2.675007 -1.0339358 -2.1773305 -6.0965395 -11.80678 -10.018058 -2.889432 2.4048097 2.1784515 -4.569694 -2.7855327 -4.135048 7.742908 2.9504015 1.7411153 0.6237354 10.768011 -2.1910858 2.908466 -8.5273485 4.461118 0.95781446 3.5992887 5.794115	Estramustine is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It derives from a 17beta-estradiol.
71581064	5.2344904 12.36602 1.5807276 -19.688463 0.646131 -21.89067 0.63065726 11.782784 -1.2236004 7.4665236 7.7755303 -27.539284 -5.701598 10.352462 -1.8067245 -10.129239 -5.0236855 -4.3953633 -25.99796 9.05369 -25.23996 -16.310768 -15.118514 -22.39858 -18.337193 9.806172 3.6685827 27.763853 -11.818184 -13.557199 0.9935894 -6.631878 -7.510455 17.379091 29.016863 10.905294 -7.573727 17.816269 -11.857515 8.304078 -7.255108 -12.142347 -6.6407943 -11.355419 -25.229519 0.116595685 1.0455986 7.896761 -0.7825618 21.546968 18.203024 -1.5267401 12.466547 7.5864053 18.097286 -11.536427 4.0713997 1.3390491 -6.2344375 -10.446886 -2.0161347 -26.787453 13.409858 29.441875 1.2308518 7.8391995 10.021736 0.276115 5.5800185 -6.81413 -1.194834 9.456792 -22.654102 8.44132 -7.994315 -0.00023461878 -18.203978 20.835888 5.447731 11.540553 -16.80276 -1.4016438 -3.6303608 9.238801 4.295412 -7.9742985 19.261782 8.365078 35.010517 -6.8567147 -2.9882789 2.5071015 5.2320795 -5.0914397 -4.614216 8.0509815 6.278346 3.2693045 4.8279333 10.748636 13.46705 11.530232 -14.59239 -6.6203156 -8.445445 4.47277 -5.142598 3.107082 2.0655828 21.19569 -19.107796 -2.9034934 -17.880007 1.0074849 9.521223 -4.8375387 -3.31973 7.3764853 15.4306965 22.436659 24.508352 9.511076 -22.350275 4.508936 2.3745732 -33.69238 28.425652 30.374662 -8.967825 9.515541 27.337059 -8.052711 -19.70678 15.666646 19.066097 -2.7421694 5.5129414 4.835235 36.292114 1.4305203 -15.745573 0.8742924 -0.96669984 11.888515 25.086807 -32.973953 -6.7423725 22.825846 -20.210064 3.3792138 6.0263166 -0.46020433 -25.428535 10.514537 1.0425192 -0.06502718 17.858423 24.04543 28.309643 -3.2691433 -19.911028 6.4317036 -14.58836 -17.801096 6.916338 -5.143535 24.920681 13.937631 -18.038698 5.593447 10.7872095 27.73699 -2.0536902 0.35723346 -9.078569 -13.073814 27.918644 19.584618 -20.627974 -31.097103 1.3239367 4.70948 -10.643269 2.5647886 12.818876 7.8183618 1.6105881 4.2886972 10.163452 17.617935 8.535808 30.508963 -4.9383883 -6.7249007 -1.9712466 -0.15933985 2.0694077 9.421682 2.5405266 3.8196292 -11.253893 0.4488502 12.084194 19.95758 7.156486 -6.2585187 2.4610863 0.44165695 9.169795 11.316658 -3.2049682 -8.902064 -9.584793 -10.975847 -11.780988 4.2174606 -6.0396447 5.462363 20.387482 -5.0513167 -8.505314 -0.34612864 -9.898958 9.662924 -32.070923 -6.2661557 -13.214338 4.9219375 -7.9744744 13.910717 4.311475 8.236195 -9.2832155 -9.709397 11.678375 -3.5910113 24.934853 -4.0846863 -8.06865 -3.9540696 -6.1304107 4.527325 7.274708 -8.893113 17.149372 6.405859 -3.8824797 -8.017634 -7.227593 2.1072726 9.532953 0.50989985 2.9239974 8.653071 1.9747692 0.8415176 6.1263337 -16.244825 -7.754438 6.7073197 0.8750153 -5.327487 0.23337832 -1.7101448 19.498692 5.5316377 6.738694 -0.96317655 13.245244 -7.6178026 -3.468649 -8.113259 3.5053036 -3.0828137 25.479061 18.188139 2.3047962 -8.738913 10.611539 -1.8216746 -7.0897307 -4.1145334 -9.396564 1.2461789 22.615034 -2.7371511 -6.9844866 -8.306313 12.704987 6.4868603 16.090652 6.903247 20.271835 -13.833298 -0.12945953 -28.154144 -2.5939236 3.0557818 7.3292284 11.265859	1-archaetidyl-1D-myo-inositol 3-phosphate(3-) is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is a conjugate base of a 1-archaetidyl-1D-myo-inositol 3-phosphate.
7048578	2.7307177 4.7045326 -0.16554707 -3.3396976 -2.530697 -5.0140586 -4.3829985 1.9032514 -0.8368503 3.6345818 5.2472343 -2.0462494 -1.4636458 6.321612 2.8575587 0.14926465 6.968966 0.059809286 -11.553939 4.54812 -5.7000623 -5.5810328 -1.6333098 -6.483739 -4.2003455 0.28973258 2.3922462 10.166912 -2.668488 -2.1396565 2.071205 -0.838542 2.1209188 7.0997486 4.9021187 4.685753 2.603211 3.2631052 -3.5019648 -0.5827688 -4.3819766 1.7957852 0.9978486 -4.1918354 -0.14002158 -1.6632162 5.98114 -1.9586617 -0.6185393 7.490091 5.4538755 -0.0049405247 5.147892 0.72034186 2.1184301 3.4544945 0.8486327 1.3597934 -2.5031064 -2.2899804 2.7883098 -3.872356 1.5981735 6.269247 0.14363346 -3.3880382 2.522343 0.3673316 0.017732546 0.25750515 0.33589983 5.165993 -4.9570875 3.1322906 1.0586153 -0.3551358 -6.3557825 6.2869806 6.2668314 5.234718 -2.587068 -1.7314262 0.52530134 3.255987 1.8893082 -4.4213953 2.921276 -1.0978688 9.557279 -2.9847245 -0.8091114 -4.732038 0.44129467 1.504837 1.3933573 4.4780087 1.2398428 1.9123894 -0.5912997 0.7347573 2.024126 -3.1151514 -4.1191854 -2.7929108 3.8359962 1.3347406 -4.955029 -0.07181461 1.1907835 4.77661 -5.0713973 -5.0634446 -3.5619216 -2.1213298 5.095192 -3.8421497 -0.6169354 3.0350187 2.2584488 4.8816924 2.653128 -0.074157566 -3.0962906 -1.7207057 4.975419 -8.844966 6.6616697 6.559322 -4.7979903 6.026054 4.1768017 -0.17864922 -8.237225 3.4857502 7.7900577 0.79101187 -1.1618824 1.016583 4.887121 5.5661345 -6.501639 -3.6261835 -0.03052032 4.1186137 8.161025 -9.130575 -3.7992828 5.366544 -6.63081 3.5789175 4.407195 -1.9478463 -9.576703 3.9473696 -1.2684531 0.6995853 5.0741463 3.366304 5.4213977 -5.7939878 -5.658132 0.051851153 -5.7577853 -3.8091345 1.3701332 -1.0244358 9.329842 5.979356 -3.7516444 -2.3030083 1.6673778 4.5533643 3.0500648 -2.449054 0.9452299 -1.2717195 6.4860353 6.2474346 -5.4861164 0.10388917 4.31003 -1.2757624 -5.6123376 1.720027 2.8432596 -0.6283835 -0.8395275 -0.05577437 0.04240702 2.6428475 2.1354237 2.5584817 1.085161 -1.983134 0.15031576 3.5284111 1.5052226 -1.1119444 1.2214018 1.3577162 2.315669 -3.8496015 3.6373794 3.023527 0.76431423 1.2797252 -2.5038576 -1.9069405 2.4157252 2.1882849 2.1756432 3.9770596 -0.974365 0.37614316 1.6906308 4.423209 -1.1616949 1.3627434 1.566161 -0.96062624 3.6876702 -3.4473581 -2.717761 1.2361048 -7.684265 -3.3640094 0.8844375 0.7352885 0.518736 -0.119645566 2.347293 5.4292016 1.4975557 -1.4005408 -0.1603396 0.252492 2.8136833 1.2125446 -1.3727937 -4.4124427 0.3774052 -0.8890356 0.5966407 -2.4260259 3.4813685 2.0807567 0.33897704 0.13541679 -1.6922042 2.1833873 1.8848268 6.8408628 3.783993 1.8764355 -2.9946282 -1.191796 3.2902813 -5.8261676 -0.13708043 0.096340224 -1.6271123 -0.50483364 -2.261594 -0.7432848 -3.1593833 -1.0777154 2.1042829 -0.0046493337 5.1633387 1.5128185 1.9784378 -1.650353 -0.7768197 3.2436023 9.258317 -0.9001968 -1.1465417 0.294288 1.1127515 -0.14312616 -6.906004 -4.507909 -5.185822 2.5434406 6.142466 -4.2085743 -1.167912 -1.3074136 8.350707 2.0642843 3.4502325 -0.76760054 11.589443 -4.4931755 -0.6832992 -9.664695 0.021199334 1.9811755 2.7981224 3.9565766	(2R,3S,2'R)-nadolol is an aromatic ether, being the (2R)-3-(tert-butylamino)-2-hydroxypropyl ether of the phenolic hydroxy group of (6R,7S)-5,6,7,8-tetrahydronaphthalene-1,6,7-triol. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a triol, a secondary amino compound and an aromatic ether. It is an enantiomer of a (2S,3R,2'S)-nadolol.
636708	-0.6105941 3.3703003 -1.2807359 -1.7077439 -0.16567698 -5.896834 -2.646836 1.7842797 -3.5784109 2.3608665 3.697233 -3.930719 2.7960565 2.508037 2.696251 -1.2357924 1.9967504 0.5603326 -5.669931 3.127533 -1.7214224 -2.945841 0.27981478 -5.961835 -0.17366412 -0.6833261 1.0419748 4.627045 -2.255869 -3.1313488 -1.6141242 -0.75078666 2.1598191 2.5839596 1.009769 3.4775133 1.2140714 1.7631301 1.3009765 2.047545 -2.0624762 1.9811246 1.3615049 -2.030182 -1.5062205 -0.033715352 3.5869808 -1.3357558 -1.4514037 1.5273025 4.439831 1.3800585 0.57000715 2.5600457 -0.55735254 0.66806436 -2.6331787 -1.5545576 -0.64667857 -0.7695955 -0.61284155 -1.2680243 -0.32798624 1.4260929 -1.9758579 1.9452587 0.5460892 0.021624044 -0.30416214 0.69091237 2.8579166 2.7177525 -1.9753854 0.2485486 -2.1202214 -2.4637902 -4.310596 3.162715 3.2237432 3.4594328 0.4751681 -3.0033789 -0.3027295 0.5525372 0.33824763 -2.1876204 -1.6617523 -0.57494015 3.3900902 -0.92139846 -0.24042988 -3.7165442 0.8038186 2.0029502 0.107875645 -0.21583271 0.75741345 -1.7366371 -5.2560625 -0.2094889 0.80659246 -2.6299677 -3.9699357 -2.4278834 1.6676958 0.5660236 -1.7196734 -1.6831132 1.2059233 0.9576391 -0.7654065 -2.0194275 -3.2376528 -2.371138 2.399739 -2.1721244 2.13224 1.9891261 0.46372312 3.894465 0.6756764 -0.87253374 -1.3590677 -1.6483607 3.6539211 -3.0262957 2.774774 4.5559216 -1.371757 0.8488945 1.6554877 0.82616925 -4.8953004 0.12751316 3.9480484 2.3191268 -1.9180989 -2.7731042 4.224583 2.2531047 -0.74327934 0.6622668 -0.1508879 2.8651774 6.458375 -6.175668 -1.9891089 1.3969363 -2.510056 1.3592975 3.4851315 -2.9996092 -6.1751657 1.7039336 0.19991866 1.056666 3.0580175 1.07668 1.8501909 -3.5535634 -2.7526836 0.2955439 -0.11175481 -1.509131 2.8034694 -1.7536703 7.393326 3.6131606 -2.2696152 -2.051172 -0.40826535 1.2330086 3.8782716 -0.03225164 1.0462887 -1.218602 4.460112 0.60444343 -3.1923525 -0.05713114 4.49276 -2.3772142 -5.914018 -1.0831112 2.1160862 0.37543523 -5.166848 -0.26673633 -0.8973642 0.13527456 5.0015254 0.25717807 1.5214992 -1.1907061 -2.671557 0.6392915 4.7205153 -0.39919496 0.4394731 -0.8969375 -0.7792431 -3.7236736 0.9688905 2.1306164 -0.3347229 -1.0183465 1.7204909 -1.7489029 4.709091 1.6020229 0.16968638 3.9903507 1.8384537 -0.56359744 4.6680875 0.16670436 -2.3325875 -0.38260436 2.4270973 -1.8459665 0.8042997 -1.7376107 -4.875147 0.25895122 -4.768998 1.1308191 1.6790357 1.3497353 -0.39181423 -0.70551896 1.7688774 5.567716 -0.0727324 -1.3314104 -1.6763473 -0.4458679 -1.8787385 -0.20383786 -2.0505514 -2.101579 0.117755994 -1.1344573 -1.5737816 0.13200465 0.011681613 -2.2027779 -0.10307516 -0.41434407 -3.200591 1.5031624 2.3401558 3.349195 0.2054539 0.7491225 -2.01792 -0.8327911 2.6543472 -2.201291 -0.3052454 -3.30495 -0.78109753 -4.079296 -3.1856296 0.043319106 -4.1861415 -0.18578416 1.7934752 0.78601277 0.9411123 0.62207407 -0.05294603 0.3337704 1.1545897 4.99211 3.4073737 -1.0328044 0.44702947 2.7380984 -0.0982517 0.16326463 -4.6074634 -1.7956985 -0.8931593 2.428944 1.3482018 -1.9462371 2.5916777 -0.16597973 2.6234167 1.2551675 2.7948976 -0.41244495 2.76477 -0.858 0.35045934 -2.7559843 1.3192095 -0.3441519 3.24644 2.515405	2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid is a 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid.
12382693	-1.3691258 3.5244894 -2.3021457 -3.491772 3.2838438 -7.3572555 -4.174545 4.7502756 -3.586748 3.300006 4.5121703 -6.471893 0.46758574 1.1175346 2.2430954 -4.493626 0.12421554 0.70775944 -8.776277 2.9371622 -5.6895676 -3.0335462 -0.8375211 -7.142844 0.30550003 1.627244 0.86675495 4.990529 -5.0683904 -4.8679776 -2.052892 -1.9702384 1.4217899 6.256082 0.7438966 5.5795197 -0.6568806 6.380105 0.010952093 2.4470427 -2.4330518 -0.30819184 1.9268724 -0.2301984 -7.1827693 -0.8541493 4.2310734 -1.3268076 -2.7267907 5.2601395 4.322238 3.01716 4.131704 3.9587617 -0.45608273 -0.95204073 -1.9367174 -1.9069219 -2.43478 -2.9848754 1.6739957 -2.2699387 1.6909467 2.0008523 -2.7874424 1.484744 1.007327 1.3347958 0.28455496 1.7564576 2.3536754 0.39887735 -2.3759878 1.9382331 -2.0600595 -1.8814396 -3.9952233 4.7047815 5.4228644 5.979047 -0.4523977 -4.562337 -0.7775729 3.1732447 -0.28608286 -1.2357421 -1.5747439 2.352288 6.769351 -2.2679129 -0.6264898 -1.5111772 -0.16563836 2.5231915 0.5672691 0.27928308 3.29979 -3.0700676 -3.4121857 2.8451436 -2.414469 0.6409015 -5.49699 -0.16720307 -0.18796504 1.2217953 -0.6411202 -2.7247508 2.643529 3.9920774 -7.4012604 -0.28029874 -3.6570733 -2.6556985 3.5439005 -0.8343712 3.5631495 2.6143289 -0.56231666 8.538213 4.25286 -0.8241067 -5.557657 -3.151945 4.902455 -4.7667127 6.111183 4.226461 0.15090625 3.7487664 6.812497 -1.573336 -3.3512232 3.4080071 4.2324033 -0.57658917 0.68997425 -2.091051 6.046107 2.6737761 -2.446003 -0.7882393 0.99024236 3.0645156 9.459715 -6.603802 -4.267999 5.9187675 -5.932828 0.6918844 7.2665725 -4.3527613 -4.4692216 0.3960644 -3.0946302 1.0630468 4.937416 2.4273472 5.2925897 -3.498125 -3.722706 -1.2589743 -5.5309377 -2.094849 5.560479 -3.1881468 7.834387 4.516301 -4.4504266 -0.73761296 2.181584 0.74523735 4.1914396 -0.04978427 1.4248095 -0.933395 8.318492 2.8407989 -5.9280267 -4.266667 4.7903786 0.8432483 -4.069307 -0.120725244 5.209192 4.3844113 -3.463733 0.9292841 1.7145944 2.6196518 7.2242785 3.4587917 0.5353981 -0.2962802 -3.7802384 -1.0646677 3.2612073 2.142959 1.0537758 -2.0687778 -3.9021616 -8.195174 3.1216192 4.74082 0.73797405 -0.014361627 1.5986851 -0.44002175 5.1549273 3.8022451 -3.0612624 4.96941 1.7271808 -0.61602384 4.174872 1.105668 -3.7410393 0.2735486 0.86555386 -2.6973484 -0.9376282 -2.9417953 -7.4606857 1.8770827 -7.516696 -0.51562595 1.5407544 0.9899207 0.20613769 1.2216868 0.06733781 6.8364115 -2.289173 -1.9690919 -1.1172407 1.966631 3.9087315 0.62436473 -0.93950427 -0.48569074 0.883903 -2.417619 -1.040355 0.23998748 -1.077871 -1.7212684 4.9858785 -2.5512943 -3.3873684 2.74301 3.5513935 3.3492148 1.9221218 0.6788081 -4.140077 -0.90700865 4.1401215 -3.9574041 -1.207773 -5.144435 1.3676819 -4.335121 -1.602459 2.1339111 -0.93597865 -1.9874886 0.58260334 0.938383 2.150216 1.9611838 -0.83589864 -0.319622 2.688888 5.6838984 6.498896 -0.4404646 0.20757453 0.18738472 2.534593 -1.5851383 -5.519317 -3.9375024 -0.78759694 3.420147 5.9838505 -2.6757247 4.177518 -0.1710867 5.302053 -0.05185688 6.998846 -1.5440814 5.2117686 -1.4843125 0.7011377 -4.643138 2.0475733 0.9381303 3.5747128 3.1867661	4-{[(4-aminophenyl)sulfonyl]amino}hexanoic acid is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.
7408247	-0.034922957 4.9709916 -1.7372681 -2.816997 0.17456564 -7.2475357 -5.010291 2.106512 -3.5458336 2.525406 3.409649 -3.0791488 0.5426623 3.131178 2.8734658 0.29662415 3.755851 1.0797391 -6.153449 4.8652163 -5.5303383 -2.2051318 -0.40899166 -5.507703 -0.69280565 0.61082494 0.010764718 5.2348413 -1.8116025 -3.6164656 -0.8705697 -0.6232256 3.0125775 4.045823 1.8384087 2.4493415 1.1511137 1.5051266 0.12814096 1.2528069 -3.288239 2.5676727 2.321933 -1.2692945 -1.0186309 -1.9448568 5.4366517 -1.9004428 -1.8269516 3.8718274 4.9666967 -0.60490566 2.9277687 1.1429764 0.07815972 -0.3845546 -2.0291355 -0.54248846 -4.74889 0.6586033 0.7124947 0.5319186 -0.17327712 2.3181252 -3.1277182 0.7138421 -0.8114481 2.4552126 -1.6638386 -0.24182728 -0.14008522 5.4086843 -3.6086843 0.022189379 -1.3650572 -1.8926027 -5.1185412 4.0820003 4.7281384 5.3925467 -0.36520803 -3.5667448 0.08893728 2.466304 0.107978374 -2.6225579 1.8452431 -2.2672162 6.836467 -2.4071207 -0.16569534 -4.2273583 -2.8228822 3.6999207 -0.34749216 1.9996241 -0.80623484 -1.1479596 -6.1524906 -0.76885307 -1.5390921 -4.080375 -4.984466 -2.2865827 5.5506606 -0.45335615 -2.0918024 -5.039284 -0.42917824 3.7631726 -3.8517573 -3.3762004 -1.1455529 -0.6124488 6.452517 -5.9272766 2.8107219 2.1309457 2.1259272 5.205094 0.8610887 -1.3222954 -4.9921837 -2.1704683 9.06495 -6.1382337 6.4585657 5.515987 -1.1505599 2.2661273 4.3726015 1.7108746 -7.892638 3.2398767 7.1393566 2.2947638 -0.8466419 -4.4255524 1.839659 5.940075 -1.677929 -1.8202944 1.331844 4.566517 7.592065 -3.4134817 -2.926795 3.5690866 -6.1876736 1.8429726 6.6340075 -2.5909555 -8.3734665 0.5407686 -1.2469882 -2.1355634 4.733929 -0.48171085 1.8252506 -7.2795544 -3.6996098 -1.6470559 -5.941317 -1.7816266 1.9935497 -3.709713 9.609445 3.842762 -3.89147 -4.0482616 -2.5523622 -1.5785649 4.4808183 -0.77495825 3.5261745 -3.5658696 3.2014337 3.5854793 -5.2195687 1.1063936 5.655436 -0.17934062 -4.9733257 1.2275192 4.0407424 -0.66144127 -4.5609155 0.5417831 -2.1295917 0.94930744 8.589521 -0.884704 0.85816133 -3.2083406 -4.824157 -0.1003014 4.164422 0.48020482 -0.6263109 -0.80892354 2.6345894 -7.9509683 3.0914602 3.0796444 0.4861954 2.0567641 1.4848506 -0.50547504 3.578582 4.360108 1.1837456 5.5704317 0.4450155 1.3161815 5.759262 3.3654242 -2.515539 0.30870953 -1.9815626 -2.0739148 4.1647363 -6.9999104 -5.596076 -3.3132155 -5.125326 -0.8224353 2.8932734 -1.8228064 0.00815817 -0.95079273 0.03888832 5.4744616 1.3197827 -1.4214265 -1.9647162 1.7179658 -0.55553216 1.8498824 1.5301709 -1.9485576 0.8573822 -4.8494577 -3.9775198 -0.1898565 -1.7492727 -2.0127518 3.0406332 0.5332726 -3.7184095 1.7989639 3.970291 5.347337 2.6061482 0.15948476 -3.6072218 2.3973508 5.1032863 -5.130935 0.57402164 -4.129551 -3.5700088 -1.8713787 -4.4713545 3.1313913 -6.800623 -1.9214842 -1.242712 1.0442698 3.305811 2.8278308 0.5306058 -0.48513567 1.0874252 6.352799 8.4489355 -3.4275334 1.6534247 2.412711 -0.38392985 -0.7500589 -6.6855097 -6.2279797 -2.359344 4.8743095 2.8058808 -4.7482667 1.071934 -1.8287364 5.292042 -1.193548 1.911511 -1.9731665 7.1194496 -1.4618677 0.2656548 -4.885647 1.8370894 -1.5908436 2.258168 3.2877765	L-hydroxyproline 2-naphthylamide is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of trans-4-hydroxy-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative. It derives from a trans-4-hydroxy-L-proline.
86289188	11.943789 26.253033 8.245881 -13.2175255 5.3742537 -27.20784 -10.510654 16.937752 -5.297565 20.610144 29.772785 -18.955597 3.3066185 8.269867 7.279696 -14.048117 9.72854 6.683177 -40.588936 12.5675 -20.90168 -17.93064 -16.610178 -25.417131 -21.29526 13.778601 5.6775846 28.032223 -13.252901 -20.090443 -0.89622366 -8.319654 -1.8913845 18.6823 32.105373 15.446928 3.142927 28.72054 -0.82928616 10.96254 -10.637375 -12.353428 -5.8697314 -9.47811 -25.385403 4.503181 7.7139187 1.4482534 -7.141616 11.086995 30.67722 5.2296205 21.593307 16.42079 20.723663 -12.700771 1.3364648 -1.5007343 -8.229221 -15.9839 6.0468063 -21.927885 6.9836063 25.756996 2.0052202 0.44533786 8.826605 0.5930869 10.158977 -9.445497 4.608824 3.624827 -22.644178 9.264021 -2.9949422 6.5601296 -20.205563 16.015203 10.672502 7.688604 -12.575267 -9.435157 1.9243743 18.884491 4.548603 -2.7000294 11.232587 7.963404 26.516907 -17.797052 -1.3310733 3.5536199 15.572887 -1.1049715 -10.155817 -1.2157757 13.977791 -0.60870934 8.513758 9.090225 13.93311 10.726077 -15.644646 -1.9556035 -12.148254 3.853054 1.2190998 -0.95895576 13.754035 29.082064 -23.000898 -1.9354184 -23.204472 -7.5180335 13.826398 3.0334156 -11.276782 7.724658 21.229723 22.38171 34.74574 -2.1752667 -20.311813 0.51984775 21.50799 -43.23511 36.478973 29.526272 -6.5656734 31.685873 23.500738 -9.825819 -20.58775 20.143526 31.955523 -3.1946332 12.538292 -0.37295306 36.723858 18.825764 -4.0170608 -5.705721 7.697211 20.471777 35.018494 -37.655552 -8.467801 36.635406 -30.100555 1.2813433 13.654422 -0.54027104 -31.768652 3.6652036 -8.784889 6.916577 16.661526 28.908867 36.849632 -13.244603 -23.884768 9.104299 -21.467516 -16.093351 20.041927 -9.589782 26.91306 22.891048 -21.251223 5.7925115 7.530165 19.300093 9.331057 -3.4130673 1.3704474 -4.1932955 34.991653 11.642865 -7.4563456 -11.918934 1.776611 3.032119 -10.642373 -3.4988532 19.435452 3.1339087 -6.525554 -4.9852905 8.622036 7.5740786 15.096684 24.296783 2.1942496 -4.592039 -4.6742353 10.444646 8.214048 1.6224353 3.892663 1.6594834 -9.724226 -8.783811 13.350704 16.170835 6.936285 -2.5675037 3.4025865 -8.071469 15.519778 9.723193 -3.0462165 5.5618343 8.509698 -7.5778866 2.9406376 5.8035545 -2.879416 -0.38989317 19.54602 -5.3715076 -7.0684977 2.7024217 -15.431347 10.365289 -34.168404 -4.5129232 -12.554937 -3.4774473 -4.3970737 4.3429356 3.5432625 14.419597 -6.7946434 -12.318347 4.5675015 2.125675 29.584688 -7.768846 -9.903847 -10.103946 4.610198 -2.2641506 1.1583779 -9.627265 12.06838 5.189312 1.5533159 -5.694442 -7.6160936 13.715318 22.695581 8.509446 4.818674 1.9249592 2.4903326 1.9037629 15.009459 -22.405148 -15.103953 -10.864362 4.24225 -12.724759 -6.7344112 -8.163641 10.213519 -2.1018052 12.167012 -1.7755271 19.26445 -8.62164 -6.432473 3.6704266 13.545401 1.9164891 18.392443 19.459488 -1.6917878 -11.341242 10.240344 -2.3488886 -4.9795346 -0.755336 -13.8471985 2.0633202 21.46555 1.2712157 1.4453527 -13.177966 14.787468 4.2724833 21.295662 3.0904338 19.368416 -6.5152063 9.748052 -17.161129 0.6391819 10.1692915 6.2670484 9.313671	(8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.
562543	-2.6460488 9.347838 -2.2480185 -1.4002935 2.2297287 -8.044458 -8.847719 2.772103 -8.598541 5.3673077 4.587844 -4.250268 0.289195 7.047184 4.6365886 -1.4402709 2.352177 0.5052519 -9.405883 5.5451894 -6.5517187 0.61830235 -0.8430133 -7.076689 0.111838706 1.2109448 -2.339315 6.399781 -0.7970024 -4.9530587 -3.667608 -2.2277002 2.484774 2.6348062 -0.4156841 2.728601 3.8917234 3.1034725 -0.94365674 0.2958197 -5.463376 3.2899904 3.7151062 -1.7482505 -5.7056704 -6.152764 8.098657 -3.8523524 -2.6344361 2.381617 8.141981 -0.019105233 4.5118556 0.76024616 -1.6818885 -2.1041667 -3.9673645 -5.703411 -7.555422 -0.059987117 0.055932954 1.0178845 -0.7385698 3.2145934 -0.507646 3.234038 -3.3506765 0.27448052 -1.7012153 1.5999933 -2.2908497 7.2027526 -2.9278946 1.8119664 -0.12756981 -1.6049879 -5.3029327 6.744019 4.202064 6.3869553 4.2061377 -2.699419 2.9256723 0.61082023 -4.748 -2.7991288 4.1594534 -4.9973154 7.6067557 -0.6830657 -0.924183 -9.237575 -0.114891686 1.5484049 -1.0259053 1.0035268 -0.7059243 -0.5989967 -7.6393104 -2.0973332 -3.2120273 -3.2665985 -5.101089 -1.8833033 5.76719 1.4702665 1.118134 -5.7711473 3.4584346 1.5967206 -2.0220125 -5.3718953 -4.8027377 -3.938987 5.955446 -5.1976547 5.199527 1.1504867 0.75546765 4.379303 0.6240365 -0.80871814 -5.8554773 -1.6219875 10.258661 -8.770358 4.3028975 5.5035906 1.1057005 0.63835824 6.9801073 -0.32028982 -6.4714046 1.8320283 5.9115987 3.7932067 -2.9505668 -7.7032943 -2.2605996 4.0747123 -2.4543688 1.220257 1.7020594 6.2939477 13.639349 -4.577865 -0.32939553 1.3815297 -8.742443 3.1285727 12.741558 -8.317788 -14.386717 2.3493707 -2.6872118 -0.09815961 3.158001 -1.3358965 2.2463992 -10.615215 -2.1859097 -0.19241443 -4.2638326 -2.4114544 4.518591 -1.7589422 12.103487 4.700698 -3.8678417 -4.5896163 -2.5389218 -3.1181905 7.460389 -0.37056172 6.1662316 -5.8127813 5.100896 -0.7268405 -7.464876 -0.32631186 9.802265 1.9123578 -7.126521 -3.433145 5.073794 1.4227433 -9.345637 0.8630652 -1.6615686 -0.04933396 9.529407 -2.215627 -0.9239417 -4.6797247 -7.0647964 -2.2577558 4.638365 1.4087543 -0.8695909 0.1777541 2.3663807 -12.373314 2.6584527 3.9000137 3.4257822 0.66382045 0.31226677 -3.9649584 7.710857 5.061297 -0.8363312 9.848001 1.9554496 0.40377247 5.670191 3.0074358 -3.6286886 3.611375 0.12515998 -5.8930573 3.9134617 -11.540848 -5.1506944 -4.371033 -9.964309 -0.9712857 6.160281 -3.30613 0.4118839 -2.1845767 3.5417094 11.607962 4.5188637 -1.4215305 -2.8738952 -0.08139513 -4.280082 0.53576314 1.1375741 -2.221821 -0.9708462 -7.085577 -4.660737 0.055356342 -2.6286137 -3.5943136 3.0011292 -1.4765668 -5.7738304 2.599257 1.7522154 9.52051 4.0941772 -0.9968023 -4.1071005 1.7133832 6.1654434 -6.7043414 -1.7622799 -6.1352205 -3.4327362 -2.5735316 -6.9883585 2.2696586 -7.7752266 -3.202119 -3.086602 0.76294374 0.86711884 6.621382 0.924193 -2.2623649 3.2576354 9.140193 11.942551 -5.161743 3.8984656 6.1330385 0.4473521 -2.8652022 -9.532627 -10.557146 -7.8051906 7.9861164 4.2396083 -3.8205395 5.861034 -1.9063926 6.17358 -1.1253488 2.207732 0.98161733 7.408918 -2.3333192 3.5957832 -4.6706276 2.421216 0.72960603 0.24918929 5.780219	(2,3-diphenylcyclopropyl)methyl phenyl sulfoxide is a sulfoxide in which the S atom is substituted by a phenyl and (2,3-diphenylcyclopropyl)methyl group. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a sulfoxide, a member of cyclopropanes and a member of benzenes.
5281416	-1.7233863 1.3908786 -1.1038967 -1.7515523 0.27927834 -4.852136 -3.0155778 2.886645 -0.26237968 1.2413031 4.716997 -5.3180957 0.71027637 6.6947427 4.552412 -0.6609169 3.270557 0.6306247 -7.4758596 2.693828 -2.9611087 -3.9593246 0.94245994 -3.428296 1.884084 -0.6182885 -0.97348166 5.0231133 -2.0740314 -2.0727127 -0.6922701 -1.3379157 2.924523 2.5070999 0.15948446 2.519425 0.85759735 1.5797467 0.6568297 -0.8244758 -0.9581043 0.903847 0.12746754 -4.523476 1.1573932 -1.0161437 5.6295 -2.090933 1.0196885 4.88111 3.8710594 0.35305074 1.9801131 2.337652 -1.5314506 1.0627649 -4.723587 -3.0242305 -1.7399821 -0.13061064 -2.108239 -1.696496 -0.92869484 0.2631808 -0.8237462 -0.6931071 0.97490287 1.5688443 -0.5033959 2.5794318 2.3989277 -1.1471901 0.1695107 1.1287948 -1.969402 -2.9457722 -4.0433974 6.4959817 4.7016525 4.17444 1.2295707 -2.8744917 0.83128387 -0.63763034 0.4910837 -0.79590595 -0.10487697 -1.0479107 5.7230787 -2.4185731 -0.68130183 -4.422525 -0.7959086 0.1494661 1.2932254 0.6600132 0.67129964 0.54769397 -3.529297 0.19138163 -1.3575268 -4.473387 -4.2812495 -1.1586337 2.9229906 0.99318194 -0.3221423 -2.6890905 1.9552214 -1.4320116 -3.5708501 -0.99416137 -1.1945204 0.10379064 4.7805347 -2.4502733 0.5847429 -1.5731164 1.4305601 4.7806926 2.6982563 0.24515828 -3.740052 -2.5285726 4.848907 -3.9592366 2.4458103 4.0682807 -2.6742566 1.4534502 1.5807894 1.0915223 -4.5869904 -0.46014175 6.2995496 3.825306 -1.4186028 -2.8296545 1.6777482 4.834394 -1.8488191 -1.5680073 -0.75458115 3.8903742 6.7331443 -3.4633439 -0.64403117 0.5957115 -4.389021 -0.38835332 5.597682 -2.2130787 -8.693396 1.8711191 -2.6872988 1.3666523 3.2692697 0.43147254 -0.8588134 -4.8082805 -0.5960327 -0.03757374 -1.1175497 -2.6495547 5.857257 -1.946952 6.7355466 2.7715065 -1.829037 -3.2720864 0.09490319 1.3097904 4.0341473 -1.3774133 1.3931592 -0.92211664 3.0672913 -0.1790685 -2.6942012 2.6338627 3.3581314 -1.7079502 -6.0510488 -1.5876731 2.050381 -0.42621952 -3.9440513 2.0611544 -0.66316247 0.86907375 4.1110353 -0.91466534 0.17103411 0.42395836 -4.6494727 -0.66448367 2.8866405 -0.9734676 -2.0178068 -1.5616856 0.5222834 -5.7256613 1.4488064 2.470213 -1.2557571 -0.16461532 -0.5314963 -1.8031238 3.4082844 1.5303209 -1.1828363 3.7802122 0.24286664 -0.047523208 2.3043547 0.8203655 -0.91337293 3.0592792 -1.382514 -2.5889823 1.344906 -5.266046 -4.0923967 -2.168899 -3.9398665 -0.69368094 4.5128384 -1.4112383 1.2928926 -3.7477546 3.0667648 6.230871 2.2014422 -1.3916686 -3.3497713 -0.56614864 -1.239473 1.6966244 0.01122498 -2.395605 0.9069096 -4.105411 -4.032888 -0.2356001 1.2319345 -0.99294245 2.0526984 0.03106355 -2.7639205 1.2296935 1.4431615 4.2527404 2.424252 0.2999001 -2.915798 -0.19025421 1.6375856 -3.1491156 0.30467784 -4.47096 0.16230822 -3.0496895 -2.869809 3.613132 -4.7466383 -0.08635417 -1.0616993 0.18791476 0.70786864 3.7120526 2.7498493 -2.0170736 -0.24067087 6.5423546 6.13324 -1.2644885 2.7812068 3.6763442 1.433095 -0.49554032 -5.763697 -4.0840874 -2.6476853 4.4133763 3.464584 -2.8834474 1.6703095 -0.47628546 5.0452366 1.5881786 0.42655566 0.41717273 4.1790714 -1.1433045 1.459422 -2.480686 1.6743691 -1.7823727 1.4609698 1.9438019	Esculetin is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light. It has a role as an antioxidant, an ultraviolet filter and a plant metabolite.
5273469	0.21413906 6.9014964 -0.1550824 -4.024515 0.86736315 -7.529016 -8.03621 2.7215698 -5.9366565 3.8643875 7.04884 -3.3930628 2.8440163 3.2837574 3.3712883 -2.8761008 2.0548625 1.2206485 -6.51519 3.8537946 -3.4785173 -0.10547611 0.14537266 -6.448618 -1.347226 -1.7030276 1.0370158 7.1553607 -2.3114054 -4.433316 -2.2877018 -2.0705185 0.76042795 0.3504728 1.2171056 3.4572504 4.7418537 1.7075297 0.3527053 1.0606823 -2.6297207 3.1509798 2.990114 -3.4781308 -2.9351485 -3.113792 5.0835247 -2.6641872 -1.9471693 0.91027725 7.220834 1.0178157 0.72684234 1.4604099 -2.7400901 -2.2005339 -2.381238 -3.5183845 -3.308201 0.6957471 -1.1971499 0.8862649 -0.774357 2.6378174 -0.51598173 4.336284 -1.9801723 -1.0361358 0.9280135 0.5390576 -0.007489383 3.2562723 -3.731981 1.4273305 -2.5388563 -1.4176795 -4.8467298 6.2472234 3.0542538 6.5908165 1.5931227 -1.9875302 1.7358646 0.21922162 -2.5564747 -1.6744075 0.114279956 -2.7825537 6.4404583 -1.5587201 -0.40203145 -5.957672 1.2182676 1.7653027 0.20766753 -1.0249287 -0.25180635 -1.1922965 -6.8942327 -0.018155277 -1.1690797 -1.8409846 -2.8049695 -2.4098458 1.0757366 1.8714085 1.4315646 -5.397489 2.0836163 0.62919533 -0.36074185 -4.7308435 -6.3087215 -3.5686924 4.917231 -2.957625 2.6463635 3.4079647 0.34039247 4.1790752 1.5745353 -1.72165 -2.7339015 -1.5318725 7.3176103 -7.3819532 3.0597556 5.4087787 1.4189856 0.34571052 4.761376 -0.44037125 -5.9479327 2.061955 3.9053285 3.4157834 -2.7537158 -5.8602014 0.62159127 3.7289283 -0.6714865 1.9716407 -0.06669393 2.8900495 9.395094 -8.4002495 -0.9681437 1.5683007 -4.461852 1.6417326 8.02797 -5.519658 -8.976664 1.978074 -0.90833384 0.63450736 0.83552235 0.26528424 3.2827108 -7.5771074 -2.8212101 0.14792366 -1.7335824 -2.7857106 4.887021 -0.7920001 9.3849535 4.0672393 -3.0321345 -2.4432375 -0.15570989 0.55827534 5.0035005 1.3128022 2.7463481 -3.8462596 5.0520153 -0.8337523 -6.9577093 -1.4533077 7.5066414 -0.70030004 -6.2567806 -1.577365 3.076634 1.1670572 -6.669355 1.9891789 -3.3472328 -0.36186153 6.409608 -1.0513346 0.65161353 -2.8134503 -2.7154977 -0.9536474 5.7933984 0.72435474 0.3592108 0.6654527 -0.42706493 -7.535472 1.0646831 3.164988 0.42695978 -0.6971459 1.9092488 -2.785308 6.0385838 2.0458066 -1.0730116 5.761547 3.3345265 -0.39283025 4.154996 0.7547849 -3.248212 0.27695224 0.56704736 -2.488496 2.5220137 -4.623069 -6.8960695 -1.6379807 -6.823338 2.510228 4.5371943 -0.058680497 -0.17493998 -1.6518623 2.63902 8.724365 2.180048 -1.9023204 -3.0021687 -1.1356001 -2.245009 -1.2300619 -1.0579158 -1.5323706 -0.748283 -3.0567813 -1.7579566 -0.17003778 -0.44000226 -1.7965459 0.7754952 -0.30143985 -4.515112 2.8702188 1.3956618 5.9549937 2.2959967 -2.380278 -3.1241224 -0.5901165 4.094728 -3.5844095 -0.06380362 -5.331578 -1.0438919 -2.9306407 -6.2793345 0.3141024 -4.8701067 -0.95359045 -1.2689476 1.3002126 0.20985925 3.238966 0.808567 -2.3052642 2.0998566 6.599026 6.5156016 -1.8520442 1.9880066 4.974306 0.5072216 -0.09613231 -6.690999 -4.3807263 -4.625566 6.0176044 2.587601 -0.40985218 5.970863 -1.4473789 3.2850716 1.056341 1.6950065 2.197838 3.955293 -0.9181975 2.7815642 -3.0329926 1.6018838 0.34360185 0.31756195 4.4554768	Benzyl cinnamate is the cinnamate ester derived from cinnamic acid and benzyl alcohol. Occuring in Balsam of Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam, it is used in heavy oriental perfumes, as a fixative and as a flavouring agent. It has a role as a flavouring agent, a fragrance, a fixative, an antigen and an epitope.
79141	0.8585962 2.6938062 1.2579795 -3.7237477 0.725479 -2.7183626 -1.371028 2.3654838 -2.7427921 1.7918066 2.9490407 -5.0451403 -0.736501 -1.0558593 -0.9731015 -1.4863535 -0.9057767 1.1940246 -5.160117 0.53241694 -3.4167545 -2.569206 -0.13053879 -5.9365625 -1.1285317 2.707189 0.54819775 3.2265203 -2.41463 -2.8923953 1.0355086 -2.71743 -1.509613 2.9922926 3.6244557 3.248305 -2.3683138 6.202264 -1.4629866 2.9110265 -1.4692533 -3.804166 -0.49661028 -1.2393278 -4.2971025 0.23655038 -1.2176993 2.3004272 0.10669844 4.705393 2.7943482 1.8429185 2.524358 2.0965292 1.8672286 -2.9305577 1.9066427 0.16550827 -0.11301878 -2.0814905 -0.76155436 -5.869896 2.3834584 6.280468 2.813696 0.1608679 0.43325377 -1.2636702 0.6353559 -0.3070823 -0.41755104 -0.27310398 -2.2324903 2.5154736 -1.4109381 0.42791116 -0.31486773 3.4009123 0.723918 0.64695644 -3.617244 -0.6780315 0.68656254 3.1663773 1.441859 -0.97103155 2.9781952 1.8484725 6.7823315 -2.0373573 1.1344999 2.225144 1.4257113 -0.93693167 1.0449103 0.6912209 -0.03012202 0.5184327 2.0402453 2.9111915 2.843545 2.1029062 -2.9196024 -1.1326197 -2.9237666 2.2504025 -0.3040552 2.6491728 0.960372 3.8622758 -2.596016 1.3378905 -3.5965538 -1.4751734 1.4321183 -1.1551918 -1.4729358 2.6292386 2.999721 4.028656 4.9264426 2.5493033 -4.0376444 -0.41704217 1.0482374 -5.399601 3.2397292 5.22901 -0.5393034 2.405704 5.1746216 -2.0668015 -2.8124228 2.566412 3.8242826 -1.2613705 1.4295931 1.5229555 7.298201 -0.30231965 -4.2278495 0.2795776 0.1446507 2.6892748 5.8722124 -7.029662 -2.120603 4.9123116 -3.6373076 1.6971864 1.3557351 0.04175499 -4.2485976 2.0003316 -2.0113432 1.3257532 3.549806 5.1427674 6.760211 -0.4503817 -4.364199 0.5414202 -2.623287 -3.5584288 3.679338 0.4640279 4.324066 3.0356586 -2.3165658 3.698591 1.9708171 5.07888 -0.18767703 -0.084775016 -1.8287374 0.02339384 6.8158135 3.8230112 -5.6118283 -6.7509384 -0.04706599 0.36727893 -3.03546 1.1950212 3.5929525 1.7579949 -0.460035 0.5546152 2.9128563 3.9654825 1.1005614 6.113853 -1.9244032 0.26912346 0.039841205 1.0864079 0.88168836 2.8646042 1.9267999 0.74567467 -1.7460278 -0.46826798 1.8068653 2.3050365 1.4201398 -3.3911915 -0.35507545 -0.40469325 0.12058015 1.2253968 -1.1043988 -0.23328334 1.7438215 -3.6615944 -0.8211511 0.16765985 -3.2149615 -0.72959816 3.9523542 -2.7922795 -1.7183689 2.4575908 -1.3076165 3.1731677 -8.572423 0.36439258 -2.7131052 1.1507766 -2.8375344 3.1246269 0.35131603 1.1026891 -1.9609977 -2.384352 1.1538335 -0.5005172 4.987386 0.4427881 -2.9753075 -0.21341601 -0.47682074 -1.4519384 2.1594558 -1.3222382 3.56341 1.8279698 0.1918369 -1.3121488 -2.101201 3.1857138 3.1140075 0.41017574 -0.527777 1.4630418 0.8314356 -2.3411121 3.0152242 -3.401581 -3.104119 -0.92718935 0.5944154 -2.7004292 -0.020236075 -1.8229407 2.863291 0.4598465 1.0199598 -2.9363122 4.160581 -1.6720583 -1.041038 -1.9775904 -0.7410332 0.4146256 2.156167 5.2807198 -1.6949946 -2.25859 3.4354234 -1.4724329 -2.6289256 -0.29628924 -0.91407853 -0.57592344 5.019776 0.85328996 0.32564864 -0.2210869 3.4194984 2.2297597 3.503283 0.89949447 4.2463856 -1.5337433 1.040157 -5.717815 1.3779659 -0.14726378 2.0395746 2.966081	Decane-1,2-diol is a glycol that is decane bearing two hydroxy substituents located at positions 1 and 2. It has a role as an anti-inflammatory agent, an antioxidant and a human metabolite. It is a glycol and a volatile organic compound. It derives from a hydride of a decane.
134692041	0.055750743 6.3128853 3.359838 -1.4239527 -2.3097236 -18.449127 2.4926238 0.12590973 9.683755 3.1545074 -0.96163964 -3.5909796 -7.714028 3.647203 1.9715078 -2.9177208 2.4672985 -5.797127 -15.92144 8.385561 -6.5038657 -11.645451 -8.518896 -5.340754 -7.024717 3.2643886 2.421208 3.9375823 1.2898493 -3.5004108 -0.63017994 -1.7730075 3.2367716 7.9658465 13.785738 0.35431892 -2.5927436 6.5473084 2.6088006 3.2264163 -9.743647 2.8059928 -1.2429032 0.9599526 -1.7752354 1.1644359 -0.50908947 3.4967027 -3.259559 14.486963 7.2280703 -2.336198 7.714532 1.634505 12.69303 1.7407613 -2.8163612 5.834637 -3.5861201 0.15943864 4.0187755 -5.0801306 -0.6156183 3.1740098 -5.5739403 1.088863 3.764247 4.438497 -0.68465835 -6.7032533 2.0524368 4.872236 -8.033801 1.1289227 -1.4547135 -7.0459495 -14.284569 7.4543457 -0.3136617 2.608138 -6.8469954 -9.125544 -4.323507 2.0642576 4.0785565 -2.2064822 5.0661926 4.2857804 3.2828977 -1.4027985 -1.1187998 -1.047933 -2.8283954 3.6416955 -2.9211736 -3.3612533 7.025778 1.9369745 -0.22376175 -4.1739855 7.394672 -3.330052 -10.551131 -0.55277157 7.191526 2.8150797 -1.7280054 -0.7455113 0.6578704 1.9927617 -6.038411 4.483086 3.9163525 -1.3507336 11.858207 -7.5910172 -1.7243296 3.3563402 9.229036 5.8760962 8.602955 0.08301088 -8.4278145 -5.597917 4.066909 -14.590836 12.671093 6.975955 -10.058558 5.313367 0.13150239 2.366809 -8.895748 11.018118 17.273655 4.836406 5.8414683 -2.4756348 12.436374 9.759249 -4.757072 -1.0641608 3.3578656 4.142324 16.720577 -5.7298145 -5.2445807 11.033836 -7.423041 1.2888265 6.686602 2.9335377 -6.292027 -0.15964732 0.9078304 4.4422283 14.719137 4.6848736 12.554732 -4.0884614 -15.328013 2.325903 -5.0580397 -0.9768166 3.5746832 -4.9125533 22.471785 5.773631 -9.385877 -0.5046387 5.7437696 7.9164715 5.9488053 -0.5714165 -1.3637314 0.988989 8.032408 9.294688 -0.6746026 -0.3306219 -6.304956 2.0431437 -9.858931 -0.67377913 -0.27333543 -4.6565385 1.562503 -6.190362 2.1104114 -0.3353986 7.081228 5.3055706 2.8428428 6.3482356 -1.7679918 5.193982 3.2202716 1.4155595 0.36274216 -0.10208322 -0.70382893 -0.81509334 4.6197267 12.15643 3.1000674 0.23214942 0.2765953 2.1508512 1.285403 7.6202517 0.73250204 -1.70084 -6.349003 -1.8509343 -1.5084693 5.3673916 -2.6916485 -1.4637833 3.0673878 -3.7690544 -1.318527 -3.3053443 -1.8827145 7.430098 -3.3272207 -8.924438 -5.485397 1.3634808 2.6349776 1.7333047 0.37273216 4.1654058 1.7827054 1.8879828 -0.96998036 1.1424805 8.881567 -1.3756361 -8.0022 -3.6738732 -2.2831035 -2.4066195 -3.6963217 -0.3375165 6.4527497 0.3781292 2.3594158 -2.9670079 -2.3542752 -3.2415807 4.16631 2.7198763 -6.5823555 5.862197 5.315657 8.3596325 1.6119363 -12.553193 -3.424763 3.5850015 -5.238043 -3.9465816 2.657767 0.5318821 -0.48269922 -1.9200613 4.6660843 3.4672925 8.108284 -0.47863233 0.13843098 1.8313129 3.6228065 3.47971 11.614513 10.0633545 1.1486573 -5.468888 2.6797836 4.508016 0.41751218 -3.3704934 0.9281918 -1.5776087 7.4018307 -6.9517713 -4.6947308 -4.1015854 8.895204 2.8759491 5.9062524 -4.4785714 12.945587 -1.734731 1.5087491 -12.213871 -2.192901 -4.7262373 8.034957 2.3450453	Alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-) is a carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3. It is a carbohydrate acid anion, a dicarboxylic acid dianion and a digalacturonate. It is a conjugate base of an alpha-D-GalpA-(1->4)-D-GalpA.
10411554	-1.5397257 7.7000594 -2.563329 -5.464329 0.59774685 -10.541002 -9.284813 5.560674 -5.8028874 2.6666062 7.5045166 -8.946692 2.595892 12.835886 8.19231 -2.6166525 7.4294386 3.4026964 -13.361948 4.6324387 -6.6211014 -5.3493514 -0.28920874 -10.358585 3.1456883 -0.49383488 -0.4961866 13.998261 -3.9153254 -4.9232197 -2.8281467 -4.2529483 6.1777616 3.5478013 -0.2169 6.695451 5.0881834 3.8301597 -0.59328544 -0.004289806 -4.91125 0.5918918 4.474109 -9.499835 -3.4633572 -4.324449 11.46736 -5.7727404 0.12635893 6.5322537 8.534106 0.807159 5.586802 6.163565 -4.422142 0.34232038 -9.157309 -8.590378 -6.815761 -0.50067365 -2.3457923 -2.6994112 -2.0120134 3.9457633 0.6215476 1.5950546 -1.9125265 1.1116109 -2.5259922 7.0775356 2.2520893 1.2577624 -2.4082456 0.9460169 -1.8624074 -5.2457786 -7.2416472 11.633189 10.710941 10.760215 3.7228336 -6.4201584 1.5376904 -0.15902838 -2.9818656 -2.9423437 2.6390443 -6.1371307 13.404722 -3.0941377 -0.7636759 -8.417418 0.28636184 -0.054250106 1.5345663 4.173869 -1.3763932 1.1768773 -10.748712 -1.1684161 -1.4903342 -9.179259 -11.703695 -5.172247 5.263282 2.9736495 0.94116694 -6.257111 4.5205717 -1.7697142 -3.4453557 -5.445325 -7.1661177 -3.1355844 9.631256 -7.3165636 6.3674827 -0.7347729 2.0001132 11.760967 3.4364743 0.30560336 -8.61547 -1.9937254 13.463176 -11.602118 6.7124467 7.9021244 -1.4131093 3.1769187 9.082445 0.66431886 -13.38646 1.9081528 12.67785 6.644679 -4.5629463 -7.671835 3.9959161 8.767992 -5.378414 -0.9753238 -0.64206773 8.357977 14.151476 -11.198955 -2.1316674 0.95198345 -12.030838 3.2835622 14.50204 -8.048713 -22.820236 3.0787547 -5.7231216 1.4021046 7.6549683 0.6659189 0.95623684 -11.6772585 -4.680743 1.206835 -3.5676086 -7.7879148 9.309415 -4.11369 16.607424 6.877366 -3.3076508 -6.876814 -2.9336162 0.24553318 10.658018 -2.3920147 3.5915852 -3.9366598 6.8592963 0.5103023 -10.401063 0.5106877 12.756298 -2.7917974 -11.735741 -4.5798635 7.4563565 -1.2583474 -10.668927 4.647808 -2.5541244 3.294169 9.977129 -0.8000727 -0.67842764 -2.7277193 -10.785018 -1.9533795 5.8822503 -1.6996797 -1.4446179 -1.7689615 0.9722862 -16.492361 4.505627 4.817413 0.42625546 -1.3892478 1.4407513 -3.8849924 9.693303 4.4437766 -2.3909037 11.62828 2.8207452 -1.5512619 6.6847186 0.17024988 -4.1448956 3.8962944 0.4910202 -5.54545 4.9752803 -10.893053 -9.15118 -1.859961 -13.126328 -0.6995062 10.293596 -5.353351 1.7490693 -6.0642505 6.422558 11.370698 4.2548966 -2.431995 -3.5446203 0.5191242 -3.646466 0.19557524 1.2654282 -3.1377323 0.34481514 -9.714435 -8.2514515 -0.19694993 0.8036796 -4.1485314 4.969496 0.25109136 -5.074251 4.8632593 3.3629224 11.915682 5.536412 -0.964824 -6.323393 -2.1208475 7.2786407 -9.485568 0.3074632 -10.934304 -0.862631 -7.9583807 -8.096857 4.231787 -10.943054 -0.9397606 -1.8942804 2.5876145 2.2240648 7.452895 4.440989 -3.292622 3.7048874 16.243118 13.666273 -5.6537585 5.3041816 9.443084 -0.501345 -2.4805617 -14.707784 -11.247483 -10.446635 9.095417 7.7212524 -7.0988865 7.7744927 -1.104424 10.526947 -0.4427757 3.515387 3.4050734 9.706867 -2.8607445 3.520142 -6.407534 4.9490614 -1.4346803 3.7511487 7.0403314	Isochamuvaritin is a member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of dihydrochalcones, a polyphenol and a member of xanthenes.
12004090	0.25421867 10.777785 -1.3812295 -7.3661494 -0.5076548 -15.261532 -9.744242 5.297898 -3.7736983 6.4374404 12.971498 -12.241983 -1.2514241 13.097504 4.385803 -2.6659448 1.9985245 -0.1824555 -20.775553 11.875084 -14.434364 -8.6834545 -8.857237 -11.588603 -8.22542 0.2899263 -1.4151008 16.814987 -5.3268347 -7.6197414 4.327557 -2.747655 1.287154 9.737583 8.633901 5.706195 0.049947165 9.563541 -5.0496182 -0.96747553 -8.079454 3.7799237 2.0485306 -3.5962198 -6.8626857 -7.207334 12.274601 -5.4772396 -3.2292197 10.469716 13.920482 -1.1332293 7.7202168 5.17183 4.471955 -0.4406194 -1.1226956 -0.74171406 -9.45981 -2.836583 -1.1563857 -8.1509495 1.65682 12.83254 -4.092393 1.676144 4.641857 -0.10487333 3.5337806 1.3396595 -1.5410364 4.3648176 -7.852126 5.420235 -3.4077039 -3.300857 -12.955788 14.003329 8.923242 11.513581 -4.7473307 -6.0721464 0.7749697 2.257244 0.080249906 -8.01266 4.836175 1.5391418 19.564165 -5.1017685 -2.8340783 -7.5487585 -1.348333 1.4951309 -2.315072 4.105697 5.0788403 -3.1129248 -3.7038474 1.2462311 1.2239888 -3.3205125 -12.92328 -4.998027 5.450381 1.1294353 -3.3756146 -7.878333 0.5001273 10.715876 -11.4627075 -7.715562 -7.0507402 -1.7463171 12.4209585 -4.9708447 1.8254914 5.63407 3.958623 10.273376 6.6653595 2.2916417 -13.434072 -3.22606 12.3612795 -17.655157 16.854456 14.44481 -3.7647731 6.197503 12.335475 1.3958919 -15.13032 10.372691 13.193074 2.4091961 3.3187752 -4.0731497 10.274477 5.6793423 -4.503182 -0.83441174 -0.44593397 6.183704 17.581177 -14.971573 -2.738765 11.655489 -11.866871 1.9742104 11.839544 -5.7535877 -14.21131 2.9442585 -2.0564559 1.8816279 10.415138 6.050312 10.728479 -8.986971 -11.036884 -1.5919558 -11.359216 -6.658507 6.1422987 -6.831938 22.4167 9.129224 -9.159774 -2.5076103 4.3517976 6.7176256 9.280505 -1.7928416 -0.73023754 -5.702051 15.251514 8.730396 -12.718919 -6.0735865 5.1971817 3.5950046 -11.560542 1.2151881 8.762745 3.594433 -2.3266249 2.3654296 2.545589 3.2358303 11.531888 5.1585493 2.8771112 -3.7090929 -2.9424863 -1.4558144 5.9382935 2.4783382 -0.43512774 0.056032926 -3.306478 -11.4319 6.8118286 11.065878 7.3075995 2.8619223 1.0781701 1.1926022 7.5950494 8.810996 -1.4087651 1.6728944 0.20730935 -0.43290764 2.2747927 8.092341 -3.4051394 3.6595328 1.7831745 -4.4004984 1.0965965 -11.954143 -11.249603 1.8243937 -12.074458 -3.7013474 3.5228672 1.3171834 -2.1768658 0.9284075 3.5206678 12.170315 -0.9483756 -1.8161625 0.7452724 1.5904541 3.239303 2.2245712 -5.462779 -1.7638564 0.70292115 -4.9337363 -2.5187848 -1.6909145 4.525214 -3.10886 4.0254445 -2.5417516 -8.261548 0.6958824 4.7525005 7.352661 7.289633 3.1832278 -7.059306 0.70549816 5.5889196 -10.889081 -1.31949 -2.9455311 -0.28638613 -5.0801234 -3.966336 2.4690483 -3.2610621 -3.238202 -1.3224728 1.0754772 5.3667617 4.3966866 1.4955385 -4.3210354 0.80306715 5.1528816 24.051292 -1.8750334 3.2446196 -1.1615545 0.92018306 -0.5871351 -11.2049265 -11.516717 -8.949465 12.427304 11.880067 -7.1449704 3.3956509 -4.640028 11.153058 0.92585933 8.60259 -2.1266282 17.594563 -8.908438 2.2201974 -12.941931 -2.2969847 1.4666961 4.9334946 8.890311	GS-8373 is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.
11534927	-0.6422891 2.59833 -3.5743642 0.84646595 -1.4075036 -0.79727864 -2.0234346 1.9786483 -1.0507513 1.5277854 4.526025 -2.6785905 0.8188019 2.1223512 2.074425 -3.2590103 -0.055643953 -2.0019634 -6.612621 4.609599 -7.209149 -1.2734995 -1.131286 -2.6717093 -4.3846664 1.0363832 -0.9505351 3.0727367 -0.93212897 -4.474659 -3.8857617 -0.0027399193 3.2465641 6.96997 1.2831855 1.3288915 2.5211825 1.4846346 1.980112 -1.6313013 -2.6474428 -1.0803837 2.7732077 -0.6888832 -5.792232 0.19176245 5.672709 -4.1086564 -2.3039205 0.37318906 2.8194466 1.443907 3.675724 3.0151498 0.34399396 3.6756134 -1.718686 -3.71868 -2.5922976 -2.6077883 1.2380013 0.2891365 0.87339896 2.15876 -4.479043 2.9821367 1.2457734 0.58142036 1.9419867 0.81389344 -0.33808365 4.2098813 -1.6661496 -1.9278578 -3.2619882 -2.0115426 -2.742053 4.526035 4.398573 4.5503607 1.5676274 -2.544329 0.5768141 2.7265291 0.6437934 -1.392666 -0.97707367 0.48983485 6.674518 -1.1299908 -2.751594 -4.476527 0.10410325 1.0894673 -0.43678 1.9063529 4.7189145 -3.272258 -3.3168247 2.5445864 0.8030894 -1.4785542 -2.5481904 -0.8124974 0.4758998 0.4220723 0.7132328 -0.4397536 -0.6965353 4.0385523 -4.3580794 1.3656714 -1.6554174 -2.8570342 -1.5727357 0.8423838 0.5159037 1.2525946 -0.10223263 5.3905945 2.6342397 -2.8215878 -4.923276 -1.948642 1.4907328 -3.676463 5.730826 1.964923 1.4854944 2.3050604 5.1470914 -3.7189138 -5.674811 3.4379032 4.734702 0.5158889 2.4372222 -3.636019 3.857378 2.1891997 -1.312952 3.7689183 1.5652578 3.3367264 6.9726467 -5.615153 -5.502346 5.724862 -2.643652 0.31125033 3.6812148 -3.607191 -1.3510854 0.8023552 -2.001938 -0.051877394 4.8175483 2.8567195 -0.24409601 -3.677626 -0.16350222 -0.021274876 -4.4578404 2.4993763 0.12926395 -6.8054056 7.648719 1.8091469 -3.089618 1.5876334 -1.0358177 -1.2180119 4.5673084 0.26315272 3.1522205 -2.6761746 4.8062034 0.15686497 -1.4690652 -1.4320897 3.1631699 3.0673962 -2.239141 -1.5102447 3.7137148 2.9923503 -5.3806157 3.7322986 0.595188 0.9543353 8.739937 5.018221 1.1580005 -2.3548214 0.28708076 -3.1134932 3.1705754 -1.0838321 -0.43371117 0.05822415 1.5875912 -4.3448224 4.6005774 3.4582918 0.20275635 1.3758384 -2.2271552 -1.5164127 2.537604 4.020722 -2.340979 4.473866 3.2874544 2.1772842 6.7189484 1.5203036 -3.4006355 2.9553833 -2.2219443 2.4086065 3.7053223 -5.568746 -3.3371115 -2.2445004 -4.694898 -1.1758736 1.2547876 -1.8319724 2.1238492 0.41328323 2.129095 7.4054775 1.2056285 -0.9519432 1.1193999 1.6757566 -0.7764496 3.3414552 -0.10988866 0.8246569 1.3908303 -5.65249 -2.8435574 3.4225001 -3.4020429 -0.4233563 6.4035163 0.20142643 -6.0797496 -1.3865782 1.4568354 3.0172422 7.1558723 0.5630863 -3.7118356 1.4518509 1.4818352 -1.9448164 0.3205101 -5.172961 -0.79471546 -0.6405037 -2.5196762 2.834823 -1.8632034 -3.6600032 -0.13945518 -0.24772575 2.5009472 1.337823 -0.55704653 0.010190703 2.066285 4.754531 7.062552 -4.8360987 1.2817202 2.4729767 0.6820893 -3.0832815 -3.7790387 -1.5509914 -3.0322735 3.569236 5.864306 -2.8289382 -0.052434057 0.0036856383 1.3974072 0.9442434 5.270887 -0.082881056 2.4615862 -2.642261 3.2464964 -2.1195097 0.92809147 3.7068155 1.2771815 0.6809835	Fluensulfone is a member of the class of 1,3-thiazoles carrying 3,4,4-trifluorobut-3-ene-1-sulfonyl and chloro substituents at positions 2 and 5 respectively. A nematicide that is effective against a number of plant parasitic nematodes in a range of agricultural and horticultural crops. It has a role as a nematicide and an agrochemical. It is a member of 1,3-thiazoles, an organochlorine pesticide, a sulfone, an organofluorine pesticide and an olefinic compound.
6450551	-1.103961 9.338278 -2.961737 -4.774847 3.4919324 -7.7107663 -11.781692 3.9999382 -7.2291656 4.363542 9.565409 -7.4582586 3.737534 8.768763 6.412205 -3.0438058 3.2600143 1.7425292 -11.882487 7.301887 -6.3360577 -2.101978 -1.8036083 -9.349026 -1.7618784 -1.288364 0.76715887 8.380179 -3.8219366 -7.8429418 -2.2041988 -1.0934377 4.1626477 6.036533 2.411165 7.165433 5.3033423 3.968379 1.9095381 0.35977218 -2.4242485 2.9980779 2.105969 -2.31188 -2.7596364 -2.7850661 10.953148 -5.8024654 -1.8064946 2.0456264 9.626628 -0.42288494 3.9901397 4.280455 -2.1663609 -2.9232693 -2.8174145 -5.361922 -5.8325615 -0.61666155 -2.105935 0.56846887 0.44360128 4.3462667 -3.312759 3.8286862 -3.1580112 0.9581985 -3.2446551 2.49929 0.6703371 4.2767286 -4.9507627 -0.34184605 -4.2268524 0.12990111 -7.4997034 6.284068 7.9477367 11.05474 2.1846726 -3.084471 3.454427 2.9645176 -4.450685 -1.5796108 -0.16292909 -3.8670454 7.602337 -2.0569248 -4.0688105 -7.6004024 0.78163093 3.2497919 0.93037224 0.50371945 -0.2556595 -1.824226 -9.032562 0.10492917 -2.690184 -3.697488 -5.6649733 -3.2154694 4.7922688 0.7784355 1.4473557 -6.0556617 1.3734821 3.1239238 -2.474261 -6.9824386 -8.037022 -4.4676337 7.1155095 -6.056862 5.179121 4.0301495 2.2025433 8.520055 3.266157 -3.6761005 -6.641317 -2.2525694 12.203668 -8.222803 9.770631 5.4308677 0.64115006 2.2840118 7.164253 -0.18036145 -10.5974865 4.2114305 8.02563 3.5881393 -4.478565 -9.942024 2.1052444 9.150045 -1.3143232 -0.19699703 0.8019558 6.0352955 11.381176 -8.909195 -2.8902135 3.4063475 -9.873918 2.5236435 10.921422 -5.0700207 -15.44506 3.008643 -1.0914903 -3.522806 1.9017544 -0.5386038 1.6585793 -11.615831 -1.4399191 0.059036076 -5.9303403 -3.099467 7.5486655 -4.7678056 11.836505 6.5970883 -3.1034179 -4.992583 -3.4388459 -3.7823057 9.159121 -1.6870673 5.490841 -4.177469 4.93027 -1.8770504 -5.6709723 0.42631665 10.834638 -2.6723201 -4.2212677 -2.773887 6.2370925 -0.7815716 -10.660916 3.1518939 -3.766183 -1.3435733 12.864561 -2.9234395 -1.737057 -4.8429747 -6.005378 -2.0021317 3.6475434 -2.1510181 0.6615449 -2.56587 3.1606653 -12.192241 1.959817 4.046481 -1.4604528 2.794322 1.8717239 -3.9114888 11.002322 3.3339927 -1.9019821 12.35786 5.4992456 3.9632642 8.762694 3.6845345 -3.3074334 3.8613768 -2.997029 -3.3640828 3.1967258 -12.078375 -9.037695 -5.1936736 -10.1841955 2.3641112 10.121387 -5.869384 2.5847125 -4.196658 0.41391712 12.192717 2.732471 -4.194243 -2.442201 1.3561599 -3.5959287 -0.014322455 3.3679898 -0.50883293 2.04225 -6.992917 -3.3319905 -0.7473137 -1.218277 -3.4719079 5.20116 0.8400146 -5.795507 4.124941 4.01624 7.5211763 6.6865683 -2.8372438 -6.655259 -0.32268676 6.743737 -6.8640556 0.62113476 -9.118814 -0.030872986 -3.8943167 -11.384636 3.0584812 -9.330135 0.24842447 -0.8763788 2.2323425 3.1104171 6.6739593 3.043976 -2.3310075 4.2260933 11.855091 12.504992 -8.327515 6.5050225 7.6128645 -0.3117913 -2.1094406 -9.575899 -9.402778 -5.605002 9.793658 4.884008 -2.949258 6.4804153 -1.4118412 4.885408 -1.9562763 4.296914 3.1891475 6.5387573 -3.7010133 3.3170133 -4.5285344 2.1222596 3.6029532 0.629644 3.9863367	Axitinib is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of indazoles, a member of pyridines, an aryl sulfide and a member of benzamides.
52921887	5.7331896 8.886191 1.0980042 -6.8682017 -1.6830838 -10.790194 -4.490515 3.2677646 -8.918604 7.2368774 11.990691 -9.498552 4.6291876 5.4290843 3.1043622 -5.526908 5.1577616 4.532568 -14.534142 6.2358875 -5.0459967 -5.208576 -2.6180694 -10.760733 -6.373308 6.399178 5.992174 15.113691 -7.2701817 -7.04178 -3.0851038 -4.3467445 -3.6115108 6.8105917 13.184082 8.72791 -0.82018095 7.355721 0.020812169 5.973947 0.52398247 -6.7386913 -0.18318646 -0.6577126 -9.075912 2.6855671 -1.3924356 0.95530367 -2.8763983 2.2695644 6.885751 5.5461173 4.3904743 5.7139378 1.8872876 -3.8560677 -2.170349 1.4485486 2.5086353 -5.477192 0.64720654 -9.301833 -0.80862975 10.556531 2.3425446 -0.9203301 2.473131 1.0058945 6.0819497 -10.016072 7.2541447 0.096471645 -7.4838448 3.0297382 -1.7315054 1.4611102 -8.240942 8.798766 1.9477116 5.7502956 -5.196934 -1.4166933 1.0674307 11.197689 2.3010452 -2.7776034 -3.4290733 0.27700484 10.119025 -4.9073853 3.7094505 3.0876877 7.163099 -1.5094117 -1.6457638 1.2780669 -1.141587 -0.7612694 0.097531445 2.6116922 4.540844 1.3309659 -6.670929 -3.4417844 -5.7846284 7.058877 -3.967266 1.130956 4.190934 9.046846 -7.767241 -0.66597384 -11.8056 -4.87407 -1.1906222 1.2879574 -6.978722 6.346616 5.7299714 10.451612 13.981726 0.80456895 1.4242797 1.4835486 7.912341 -18.749054 9.963228 11.8278055 -5.7059355 7.5583053 9.487696 -5.4072556 -4.4247994 2.7259648 7.9667 -6.8427505 1.2407236 2.2381897 13.740298 3.1732302 -4.4879036 0.9997977 5.562537 6.5477853 10.219784 -14.590355 -5.3166823 7.790033 -5.6668077 -0.94899243 -0.7641169 -1.7737894 -9.283496 3.2088647 -0.30358288 0.93701607 -0.14216933 10.613208 14.723742 -1.0624107 -11.431821 7.5225616 -0.24616715 -6.0700593 7.5310383 0.040690243 5.6980977 10.346719 -3.969786 4.870021 -0.18517429 11.389675 -2.723584 3.7341087 -3.5144002 3.2012775 16.115644 5.246475 -7.7259235 -7.126848 3.8224149 1.4605832 -9.823578 -1.2100023 6.869344 5.1716413 -7.0438175 -2.1754305 4.8373585 7.3223414 5.659657 12.678667 2.6270373 -4.8960648 2.8555527 7.607292 8.70019 3.5401309 7.6418314 0.96312445 -0.22732195 2.3010323 2.5811117 0.5092658 5.263805 -4.661115 1.2093127 -6.036944 4.758402 -2.5864048 -1.8315749 2.7979066 5.2358327 -9.62499 3.9761224 -3.420021 -0.68708974 -6.604548 7.0850196 -3.7654471 -2.675157 8.800332 -4.3401265 4.9494977 -15.060753 3.075956 -8.87588 2.2060602 -4.2218914 7.1087523 5.840794 2.8925471 -0.19349188 -5.514017 3.874737 -2.7155554 8.204674 -4.7687907 -8.9358425 -9.512945 -3.2589786 -1.6842182 0.8657876 -4.7082853 0.52860326 5.618218 -3.0939364 -2.1362782 -4.651078 7.6139336 8.669806 3.209705 -1.2223942 2.213273 3.2199547 -5.048814 9.847969 -0.6424126 -9.101771 -3.794035 5.139703 -7.5185575 -2.4046628 -3.1923418 3.9292712 3.807007 10.5385065 -2.7736092 8.315704 -3.6784608 -5.7858834 -2.0160236 1.6252253 2.9236233 0.96987474 11.877217 -0.53708607 2.8201632 5.574646 -5.2866945 -8.448468 6.186727 -4.5126705 1.8046408 8.781796 5.63607 0.20917839 -2.1547458 9.169 5.3648663 6.622471 2.5104196 5.487179 -1.8603082 0.7836935 -2.9030569 0.7050251 2.307436 5.781842 3.102657	(5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid is a bis(hydroperoxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the two hydroperoxy groups are located at positions 5S and 15S. It has a role as a human blood serum metabolite, a human xenobiotic metabolite and a rat metabolite. It is a conjugate acid of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate.
9842892	-1.2236086 9.209702 1.6656793 -5.049079 1.9406598 -13.388737 -5.4999423 5.6223903 5.7445054 6.884655 5.454329 -10.423581 -4.13962 10.269099 5.948305 -3.2265131 3.952386 -3.8152995 -20.30398 5.0509386 -6.965666 -8.630505 -12.387715 -6.380917 -8.016994 0.78470635 0.7050365 8.659222 0.4368469 -7.2825403 3.0497801 1.2408514 3.684176 3.990428 12.978477 2.1418755 -0.2102685 7.3181777 4.18869 -3.0056 -5.4219203 -0.19003281 -2.2008443 -1.5380286 -5.7354007 0.31905994 2.2857468 3.6429102 0.22846645 11.720971 7.662137 -2.8543496 7.732921 4.9245634 8.396149 -2.2269518 -1.7599767 0.55804116 -3.6993165 -5.232417 2.1222115 -5.450457 3.4595623 3.385168 -5.961519 0.5860566 2.0124652 1.562741 0.08301301 -0.44027817 0.7367191 2.0841618 -8.410722 1.9161214 -2.4147604 0.7458955 -8.892741 8.104082 2.1083946 1.0174732 -4.5341196 -4.7797613 0.026298286 5.4152303 2.067049 0.29735437 7.6741614 0.044738993 6.9482527 -6.12323 -1.805815 -3.004167 3.1726987 -0.70882404 -0.20751354 -2.0088463 4.6393685 1.7528224 -1.5126586 -1.4034517 2.6360655 0.043145634 -10.276144 -0.9547749 5.318026 0.78414303 1.9098289 2.1975417 2.5136614 6.9833407 -6.6008353 1.6841884 -2.1408436 -4.319832 9.918114 -7.238844 -2.003872 4.7746143 10.321629 10.153957 9.7927265 -0.6308161 -10.914111 0.12377513 7.112476 -11.545831 16.114552 6.8558693 -5.3946714 8.442406 2.5814934 2.4472327 -11.100617 11.533719 17.48637 2.7801554 2.1123157 -3.19593 15.627045 12.243952 -3.2216895 -1.9384042 4.765441 8.177805 13.226343 -10.620717 -6.597359 11.981234 -15.019865 1.8822927 7.665557 0.39178514 -14.880253 3.4418583 -0.7921381 0.5304828 12.85625 9.266252 13.728382 -6.6433706 -8.834899 -0.19756097 -9.888031 -5.6996746 3.6745265 -6.111885 19.107256 6.0333 -4.6027927 -1.2325367 2.7790072 1.6336293 8.927248 -5.2397747 0.8273464 -1.4080043 6.3939724 3.655715 -0.30135602 0.9347175 -3.090574 -0.64698595 -3.0636501 -2.1490028 7.695228 -2.7089481 0.006468758 -3.2724385 -0.9877034 -3.4297535 9.9926605 1.8058176 0.054582193 -0.5432804 -2.4952974 3.8129454 -1.1262605 -2.920189 1.644485 0.17089105 3.6494932 -3.0147932 5.35099 9.225972 1.109755 1.3679371 1.0517709 -5.07404 5.590066 5.776171 1.0981884 4.5558147 -0.74370885 3.0342116 0.17067328 7.2717705 2.330838 4.494658 2.4188914 -4.028575 0.29048762 -8.865192 -5.515361 3.609517 -6.682663 -3.9205477 -1.6350693 -2.4022467 4.3384547 -2.4872856 -2.6464057 3.4117174 -0.1901792 -1.0551178 -0.9979775 1.6749458 7.1195025 -0.6289336 -3.6020873 -4.5167923 -0.64336663 -4.9106855 -4.595401 -2.188166 5.0311 2.434544 1.1851907 -3.8012116 -2.9727528 -0.6104692 5.777024 4.22374 3.3302314 1.0744035 1.6635811 4.1327147 0.69284475 -12.846293 -5.1387157 -2.2734518 -6.3615637 -6.5044985 -0.8584435 4.387074 -1.3199203 -0.2124032 3.857707 4.265603 3.431046 0.27041253 -0.23846073 2.8735597 3.8481004 1.8552299 13.758265 4.7244835 2.7558775 -3.06161 2.530817 3.6512952 -1.5912197 -1.2820089 -0.65459156 -0.6209699 6.724339 -7.4095106 -3.4915555 -4.90303 7.258699 -0.44067538 5.2106376 0.3701293 10.548716 -2.1862063 1.7578847 -9.139318 0.19404802 1.6371045 2.1482 2.498992	9-(beta-D-glucosyl)-trans-zeatin is an N-glycosylzeatin that is trans-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
441307	-0.6061364 5.8065395 -0.86991054 -7.08042 0.019273717 -4.5442104 -4.554485 3.3759089 -4.4643674 1.035826 6.9376926 -7.274519 0.91602963 0.9099187 1.6803796 -3.2267344 1.0532746 -0.46691018 -10.812445 3.389976 -6.041525 -5.259655 -0.7559629 -7.8502374 -1.5967693 1.1461378 2.6010609 7.7965093 -4.2021246 -7.3745217 1.5639278 -4.1366887 -0.39234388 6.3325477 2.5199296 6.3470454 0.70139253 6.0075135 -0.968141 3.1042438 -2.9383268 0.9606491 -2.0879383 -5.9976683 -4.0053906 -1.7887076 3.9903297 -1.1661355 -0.43362635 7.6252484 7.3490415 1.6748861 3.458816 3.888987 2.507522 -1.4455047 2.4509299 -0.61290413 -2.9058537 -3.3761334 0.2736613 -4.007282 3.6041617 6.2383556 -1.0380785 1.5061251 4.5159836 -0.019587725 1.1920105 2.4415052 1.3733634 3.921279 -7.5256386 1.7265557 -4.0025277 0.20404074 -5.3588943 4.1902876 5.9519715 8.019031 -3.6865575 -2.3273056 -1.3134282 4.5716867 2.2360675 -3.8907592 0.22656333 0.8066207 10.759361 -2.329905 -2.810118 -1.894267 -0.48076925 3.269196 1.6588573 4.4163213 2.6721451 0.11899816 -2.3909812 2.1666727 1.7005793 -2.550275 -5.341147 -2.6207676 -0.28740004 -0.17905577 -2.399425 -3.4293256 -0.39073974 5.27732 -4.745623 -4.3866987 -7.762438 -0.19486101 3.7604933 -1.822593 1.1084558 4.767994 0.29395878 6.459296 3.5339446 -1.0077467 -3.1856306 -0.59020126 5.222104 -7.7804074 9.315106 8.627028 -1.8365349 3.8119156 8.453901 -1.1994572 -8.328496 5.8033133 5.9341235 -0.18695816 -3.9756913 -0.96593064 9.438992 4.2903986 -3.9414847 -3.433405 -2.4754696 3.7841265 8.2130375 -12.910242 -2.1246104 4.257872 -6.457748 1.9783493 3.7247388 -1.8072956 -10.431867 4.094499 -0.8374618 -1.3211042 5.4217153 3.916159 5.976194 -6.352824 -6.4566956 -0.66062546 -5.127468 -5.712125 6.5991826 -3.5963683 7.853761 5.94114 -5.196365 -0.79417896 -0.17106293 4.176651 3.6563551 -0.38117325 0.122170344 -2.611172 7.8548107 6.249002 -8.5038 -6.968569 4.9788513 -0.5321036 -5.5467644 2.2976193 5.228206 2.3703265 -4.396784 4.5106983 0.30180725 4.4363813 4.0475044 3.8306901 0.05715497 -2.184359 -1.6455798 -2.0338411 2.1657422 2.3722389 1.5031925 -0.989358 -1.4000366 -4.6250606 1.7155794 4.527409 -1.5507977 -1.1806858 0.080131285 -0.4007511 3.1571655 2.831818 -1.5366821 3.0767024 1.9895601 -0.92202693 2.981315 2.7525527 -4.021933 1.4730114 2.3312747 -0.74069834 2.1522837 -0.49690506 -6.9249573 1.0750353 -10.741982 2.1914458 2.7915957 0.99065024 -2.5738504 1.2208029 0.5993142 7.1419144 -3.6793702 -6.397549 2.0269246 1.5111437 3.0065732 0.08706276 -1.1089787 -1.4988464 1.7100875 0.66065025 1.6044729 -2.4146173 3.0548418 -1.2441806 1.4137094 -0.34729913 -3.3229508 4.2576766 4.49945 4.5575047 4.033984 0.9392762 -5.203256 -2.4141653 5.034223 -2.601844 0.75759125 -3.370776 1.712076 -4.4254704 -2.9150987 0.94830483 -0.9503205 2.6646714 0.54838645 0.75021267 4.579382 -0.6981674 1.4409682 -3.298557 0.8482966 4.5750933 8.886497 -1.4040598 0.48910415 1.9628814 2.933003 0.3932605 -8.00606 -2.5177345 -2.3247297 4.351972 8.369791 -0.5910859 2.0191755 0.17767705 6.0652056 -1.0263417 6.4334016 0.12323945 8.324946 -5.8352695 0.42596686 -8.681383 -0.33839205 1.3588548 1.5759472 4.6573415	Acebutolol hydrochloride is the hydrochloride salt of acebutolol, prepared using equimolar amounts of acebutolol and hydrogen chloride. It has a role as an anti-arrhythmia drug, a beta-adrenergic antagonist, an antihypertensive agent and a sympathomimetic agent. It contains an acebutolol(1+).
122667	-5.116227 2.890851 -2.8783917 0.3544864 -1.0908393 -9.25473 -7.4560204 -0.9636148 2.0142882 3.150555 8.477972 -10.164137 -1.2180799 15.957369 7.656751 2.9671633 7.116402 0.63551915 -15.880864 8.763157 -1.5642335 -7.9126196 -3.0342054 -6.1198435 -2.923881 1.4658852 -2.8326626 13.885435 1.2812097 -1.700041 6.3784957 -4.779351 6.9468145 7.1705074 3.7274091 2.9652634 -1.2085092 4.395242 -1.5379436 -4.8782454 -5.88232 4.6495333 -0.48258078 -5.542955 5.917092 -10.610386 8.78984 -7.298761 1.8226618 8.518658 7.649893 -5.504713 7.869647 3.6906862 2.7994535 3.952299 -8.416948 -0.23318031 -4.512037 -1.7092376 -2.2294886 -4.6704164 -7.1549096 7.944825 0.46691194 -5.7601175 5.276771 4.683602 1.2262187 1.2323682 0.8584368 -0.70080566 -0.050718695 2.0051057 0.28670585 -4.5787196 -12.617886 15.876914 9.97946 5.8053074 -0.55238444 -4.845121 1.5105674 1.1745659 1.6661199 -4.299616 0.30852148 -7.467226 15.6188755 -5.416957 -2.6523435 -5.2882123 -0.8431116 -1.3096341 -2.4385314 1.8365803 3.3357093 1.8992453 -1.5567931 -3.0084543 2.7473454 -11.198394 -12.007727 -4.2187133 9.369108 4.287291 -1.5173534 -7.548086 2.9953132 3.1351116 -5.0378404 -1.3147879 -1.9863758 -1.6778982 11.812285 -5.9339714 -1.3483447 0.20555614 5.663768 5.9715466 5.566846 1.0728084 -4.4617567 -1.4880358 10.821243 -13.781307 10.3296795 8.238478 -8.089088 4.6384706 0.9388316 2.8860261 -10.547744 2.1782966 14.517156 8.798978 2.9445126 -2.2953348 4.9434 10.469396 -3.8326712 -1.29336 -1.829305 4.593661 8.503671 -7.231945 -1.7035736 0.49585414 -10.11468 1.1479201 6.8204217 -2.1194766 -16.144917 2.927861 -1.3995935 4.0831223 11.34785 -1.3350846 2.362731 -9.275916 -9.3118515 0.95032144 -2.6996698 -3.1889927 7.1558456 -3.9443069 13.264585 7.201154 -5.472776 -7.4963703 0.33432385 3.5770578 8.289312 -2.5078454 -0.31752634 -2.2685168 3.967658 6.8956347 -4.013714 5.9309816 -0.17194223 0.8664551 -11.819701 -5.088759 5.2030053 -3.128988 -3.3355472 0.8996796 2.6669397 2.2633348 3.5008361 -2.840731 2.5055711 2.1506515 -4.758002 0.24307361 5.657171 -3.663381 0.80419564 0.88019645 4.6124363 -5.758481 3.806373 6.8342752 3.291267 0.20269114 -2.9081144 -1.9498763 3.4339912 4.1128798 -0.024800055 3.5447636 0.93007225 -5.869166 3.8404708 4.80432 0.9478725 2.9553506 -2.7975886 -3.0163105 6.711426 -11.210245 -7.351521 -0.3437178 -4.8741484 -6.1465755 4.820869 -2.6068556 0.91782904 -5.2467713 5.682603 7.8865786 4.8473153 -0.824428 -2.250257 2.5494597 -2.9368975 2.9244165 -3.4811912 -3.8396027 -1.9965106 -9.674062 -7.908655 1.502126 2.5763745 -2.8319006 4.7664585 0.25251943 -4.5336494 -2.6105194 3.4701688 8.40623 4.564451 4.384743 -4.5326486 0.8795112 4.263354 -8.345811 -1.5412213 -4.139079 -3.9211848 -7.660325 -4.16392 3.5012918 -10.069227 -1.3112768 -3.174322 1.6125338 0.9423038 6.1677847 2.0684981 -6.7981935 1.0825677 9.686991 13.561797 -4.7070284 3.9975553 5.3805785 0.8393661 -0.8822412 -15.004641 -7.0215135 -7.365543 10.106623 8.378124 -8.362213 0.5583248 -3.1530585 9.879308 0.72423685 -0.574149 -0.7944118 11.96833 -2.8764853 4.0217066 -8.721784 1.3712709 -5.6827893 2.0384138 8.630671	4'-demethylpodophyllotoxin is an organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol. It has a role as a metabolite. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.
61424	0.7715068 1.110379 0.54603493 0.26396662 -2.6624365 -1.5854812 0.4281134 0.45939714 -0.017157435 2.005555 3.7842796 -1.5431519 0.073852584 0.3542368 0.3848761 -2.3948874 -0.64304125 -0.12407498 -2.3566875 0.6298634 -2.764714 -1.1522555 -1.9377235 1.2615933 -1.6914483 0.24777675 -1.0838612 -0.7173828 -0.5839684 -1.4366318 -1.5881423 -1.6163753 0.75341254 1.4316436 1.4932792 0.9140636 -0.26881468 -0.39494485 0.61497027 2.9328547 -1.3896297 -2.1450248 -0.97585213 0.148004 0.3886845 2.5308301 1.979042 -1.4035586 -3.9099884 -2.2958016 3.9642382 -0.57437146 1.6778358 2.471829 1.9673175 1.9196094 -0.22878125 0.30215985 -1.7715616 0.24193871 3.3756232 -0.5509993 -0.3587811 -1.6498557 -0.5580967 0.9300741 1.6226441 1.7077763 -0.9253687 -0.49625504 1.4491161 -1.0859498 -3.1170459 -1.1249287 -0.588329 -1.6731982 -0.11669814 -1.3646455 2.228714 0.72101194 -0.27935997 -2.8137977 -2.0612214 0.99955606 -0.9301378 -1.6199801 -0.053024277 2.9107273 0.33705583 1.775076 0.21293376 -0.49184933 -1.6097574 0.120612085 -2.2417855 2.2504437 3.526382 -0.7213704 -0.055942386 -0.06077777 1.7362958 -0.8182316 -2.0172596 0.26355076 -0.7445424 -1.4910488 -0.21591818 1.0842568 1.439102 1.1413673 -2.665627 0.80502784 1.703418 -0.00088059716 1.1390065 2.3421297 -0.9748242 -3.8172016 0.5638275 0.00080858544 2.6295307 -2.2429378 -2.2522714 -1.3467233 -0.476735 -0.016611531 1.540827 0.38710317 0.4998502 0.80545926 -0.74745804 0.1145078 -0.5899356 -0.9786736 0.9197501 -0.43326274 3.8124719 -0.7555536 1.7145126 -0.27625543 0.050278958 -0.6088445 0.8680749 1.1208768 2.122361 0.31596333 -1.3520956 2.3741786 2.0162563 -1.7356418 -0.1558092 -0.4619044 -2.6279268 -1.5434892 1.0210724 0.2752838 2.157977 -0.7053995 -0.8137972 1.8228612 0.5919019 0.77534777 -2.3243535 0.8402948 1.3802733 -2.350336 2.2749295 0.86601186 -1.9067571 -0.2177126 1.5155005 0.03760174 0.041835994 -0.84127027 1.2951955 0.07032131 2.3687515 1.8230219 2.0087862 -0.22630054 -0.80769455 0.7640574 -0.8657795 -1.0739784 -1.596664 -0.38822505 -1.8661299 1.382844 2.7807717 -0.5901879 1.6062076 3.0458465 0.90540695 0.7769693 -2.5776165 1.2952139 2.558228 -1.1506513 -0.07496668 -0.4112054 -1.930937 -1.3412949 2.1325963 3.9075632 -0.7972542 -0.19774552 1.267454 0.093678124 2.3502102 1.9700637 -1.618439 1.8823373 0.120522976 1.3101612 1.9671113 -1.5941099 -0.89767504 0.32000476 0.7528468 1.1707044 0.961357 -3.04991 -0.45592245 1.9110302 -0.9853561 -2.7809489 1.4738085 -1.8368542 0.89324796 -0.6975583 0.10089684 1.9177905 0.49245414 2.1090515 1.3837495 -0.6788604 -0.12431335 -0.68757844 0.94248646 -0.6144191 1.7686756 -2.0224073 -2.5440521 0.26341313 0.4742607 -0.53390914 1.813791 1.3406627 -1.4700341 0.4945137 0.7411232 1.476428 1.154417 2.3572197 -0.33586907 0.11676377 -0.36295575 -0.9902847 1.8059264 0.26949757 1.5150039 0.19691324 0.7749139 0.8462181 -0.26218617 -1.2315869 0.38675588 1.3373252 2.4935985 0.67031187 2.0918374 1.359549 2.1204906 3.0655556 1.6534247 0.08911999 3.5987606 0.7044612 -0.9031663 0.094291314 0.59553456 -1.8419269 -3.0698416 -0.30588117 4.126222 -1.7174923 -1.4011819 0.2507759 0.16610824 1.5840218 5.048644 -1.1744511 1.9549005 -2.4858255 -0.22286132 -1.1424017 -1.9949504 1.7050171 4.0477977 -1.8004068	Sodium molybdate (anhydrous) is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.
86289801	1.531378 2.865238 1.6866381 -5.545835 0.31570923 -4.273733 -2.0710354 3.7651863 -4.1411953 3.528526 4.8120975 -6.060107 1.2292111 -1.7561967 -0.4010271 -2.7804964 0.23017439 3.8355014 -7.1423845 0.74627775 -3.2383318 -3.0945718 -0.28948656 -10.629767 -2.558764 5.615428 1.453135 7.945963 -4.3770084 -4.2191463 0.2666491 -3.1887555 -0.31921864 4.4603114 6.6287823 4.9223475 -3.1132946 9.963619 -1.427582 5.1147842 -1.5270495 -6.0262904 -0.44333345 -1.1244012 -6.6951146 1.1428138 -1.7312251 2.1531668 -0.9215455 4.595645 4.6153417 2.8157632 3.5673404 3.6882098 2.5989597 -4.9632382 0.050764367 0.5838014 1.2460424 -2.8993 -1.0912986 -6.6364985 0.543735 8.509292 3.1195385 0.32507464 -0.23293322 -0.13314232 2.705866 -3.2664192 1.3399483 -0.8881641 -3.4275095 3.6222963 -1.9996675 -0.32064974 -1.9641185 5.491704 1.9140081 1.4868631 -5.0069456 -1.8462051 0.12586758 5.199271 1.6648768 -0.5397426 -0.021173775 1.6598405 8.273769 -4.1869664 1.4682925 3.775639 5.0809045 -0.5451731 0.038591802 -1.6772593 0.31249768 -0.82063174 1.9829797 5.2364774 3.9707725 2.7799094 -4.4608364 -0.91046613 -5.539642 4.121629 0.8130809 1.8273509 3.5919771 5.705927 -3.175856 3.8622825 -6.4811788 -2.86178 1.7872598 -1.7123041 -2.175251 4.33472 3.9728546 8.239501 8.638891 2.5264428 -3.5251372 -0.56993014 3.0429776 -10.485119 5.507847 7.9413834 -1.389967 4.36917 6.9798236 -5.7719674 -3.8949509 2.9055645 5.4445662 -1.5795283 3.5135117 1.0539927 10.761197 0.763249 -4.7024918 1.5717859 0.9859907 3.6751754 7.9600115 -11.843106 -5.2049217 8.316522 -5.909149 0.87283015 2.0288332 -0.95631814 -4.6833158 2.265913 -2.8529303 3.1166377 4.078057 7.110252 11.135448 -0.9796978 -7.812477 2.0189052 -3.0521128 -5.0687194 5.458087 0.863265 4.8863053 7.766809 -3.1846888 4.765129 2.520245 6.4161544 -0.40240312 0.84978807 -2.1030445 -0.23952809 9.813628 3.589767 -8.559438 -8.169741 0.87990737 -0.531657 -4.7552996 0.652272 4.9271855 3.1840196 -1.9448786 -0.077373356 3.0775068 5.482158 2.8073497 8.870555 -1.2651782 0.12646717 -0.01781603 3.0400856 2.6513684 3.9207141 4.3238616 1.4315207 -4.7318325 -0.13215324 2.8919613 3.146946 1.1008856 -6.16283 1.1603298 -1.0955421 0.8568202 -0.43486756 -2.7943468 0.608196 4.055758 -7.2699547 1.6555297 -2.0407493 -4.770741 -1.9994922 6.3498187 -3.1478722 -2.3806164 5.3270793 -4.8721247 4.23263 -12.143037 2.20623 -4.387811 1.3204477 -3.5422623 5.367096 0.2632324 1.8164474 -3.7405744 -2.3504682 -0.54223204 -0.74370503 7.298674 -0.30252728 -4.547725 -0.092293575 -1.5107257 -2.8520143 1.3256041 -1.7301927 2.360447 3.044886 0.97628677 -1.662189 -3.4728627 5.7119136 5.3515186 -0.47973877 -1.0596309 2.163099 1.2456651 -3.134155 5.3642106 -6.0192366 -5.179145 -3.6514287 0.42434576 -4.9952664 -1.0710926 -2.9510715 2.7504053 0.34976715 3.4842792 -4.389912 5.2063556 -2.743821 -4.248376 -2.3489037 1.1483797 2.545001 0.2320539 9.059708 -2.9513383 -2.8931284 4.230244 -3.3871396 -5.1755066 0.84393597 -1.7654045 -2.3203795 5.3282843 2.3481061 1.0068632 -0.6254949 4.8798394 5.3217278 5.0403085 0.7874855 3.30629 -0.12019242 2.147995 -4.6230116 4.0256743 -0.31964877 4.0547447 4.1959558	(2E)-15-hydroxypentadec-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-pentadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-pentadecenoic acid.
11966194	7.46012 22.46571 5.157226 -8.232707 6.2475038 -25.536564 -5.079216 15.452978 2.924658 15.49455 19.102373 -14.951242 2.0173492 9.425356 6.7754097 -9.223805 9.972 1.6612331 -36.53699 14.891058 -18.828867 -17.589144 -18.188494 -19.547655 -18.17015 8.158856 5.292712 22.425478 -9.084523 -16.16227 -0.01632373 -0.9323449 2.69246 17.53896 24.377085 10.11406 4.264265 20.936728 0.49232382 4.1490283 -10.600581 -1.9188011 -6.0154395 -8.895023 -21.117153 1.7248203 6.9989657 0.6294613 -2.9481328 10.505521 22.180973 1.0497483 14.035862 12.594509 18.075918 -7.480076 1.4177296 -0.053768694 -7.51002 -15.037298 4.471293 -14.091998 10.820963 20.883114 -3.8048372 -0.05776312 6.023159 1.3370957 7.691973 0.43426818 2.2906694 6.832014 -23.035639 9.809957 -1.3388196 4.360021 -19.533337 12.62429 7.7538276 7.123751 -10.000042 -8.26711 0.14878005 12.939423 2.0347674 -2.8915672 10.840938 5.6884575 19.940577 -13.76455 -3.501501 -0.6919028 10.88189 2.7539701 -6.88012 -1.7109406 14.219391 -2.5409918 7.1596127 4.497395 11.502618 9.494788 -13.623887 -1.9742876 -2.7729225 0.18008323 1.8975675 -0.3288379 9.000728 23.629324 -19.272236 -3.5307117 -16.287811 -5.172231 13.0792885 -2.5771658 -6.2911797 5.107904 15.538463 16.987242 21.763578 -1.1794875 -22.104982 -0.035786405 14.180044 -28.464972 31.106863 19.347153 -6.408224 24.350023 16.035145 -2.1455257 -19.583664 20.354496 29.444008 -1.5679297 8.884106 0.20357908 30.676132 18.792292 -2.3429132 -4.747854 5.455567 17.56921 29.241709 -28.384111 -8.731645 29.063162 -27.196062 3.0507548 14.687279 -0.48484063 -26.788551 5.510042 -8.037197 5.9943914 18.899532 23.136072 28.895044 -13.848403 -18.090038 3.451117 -22.393461 -11.368686 12.035199 -10.610857 30.435165 15.662443 -17.034914 -0.3753513 7.3748784 14.86454 11.75995 -4.8014765 0.65121174 -5.510952 27.980421 9.852327 -4.586637 -5.4876757 1.5080073 -2.0592155 -8.158963 -1.7781348 17.841387 2.986273 -3.0968294 -5.2583704 3.4936545 0.13371053 15.264428 15.393852 3.9725392 -5.7794924 -2.8524826 10.058261 5.624334 -2.9543731 -0.31927496 -0.5478884 -7.6503544 -9.284021 13.175459 15.526436 3.144686 1.3338698 2.6403775 -5.426939 12.920154 11.786471 2.2696223 6.098403 3.0782213 -0.2519374 2.9110148 10.241488 -5.344709 6.1257586 14.643707 -2.8785462 -4.917552 -4.5150375 -10.403613 10.211433 -21.575054 -7.7056084 -8.594876 1.0802027 0.7624544 -0.15384221 1.1498691 13.113781 -6.903542 -6.8375545 -0.53165185 1.4202815 20.50619 -5.7403784 -6.3524146 -7.72409 4.3000774 -0.29887673 -0.61331856 -5.901963 11.523403 0.27775434 0.5757073 -8.989427 -5.42834 3.8753068 16.68209 7.742588 5.0669546 1.9436264 -1.1174618 6.0089407 8.281517 -22.087555 -7.801285 -4.6758657 -2.1263528 -10.836989 -7.039401 -3.6571681 7.092565 -2.6386569 11.622667 1.821765 11.511019 -7.448242 -1.5775117 4.034066 12.443332 -1.7188745 20.210361 10.678547 -3.736062 -11.935178 3.0028396 0.43741748 -1.2391591 -3.4302206 -9.416719 1.211817 14.3628 -6.8689475 0.4868585 -8.4914875 11.48274 -1.5070776 15.179729 -3.6779604 15.966835 -6.2373285 3.9703004 -16.9525 -1.0536456 9.240575 6.4408584 7.718462	(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has a role as a human metabolite and a mouse metabolite. It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (2-trans,6-cis)-dodeca-2,6-dienoic acid and a coenzyme A.
71298060	-4.066716 5.0511856 3.0877676 -0.9661794 0.564796 -17.80158 2.5042572 -0.5964581 10.328647 4.6881657 0.28971946 -4.3631864 -7.0823116 2.544805 3.6802847 -1.8693529 4.4708486 -8.886107 -19.997053 9.434672 -4.999115 -15.6466875 -10.555384 -5.228026 -6.934647 1.7199433 3.98738 5.48493 1.3106376 -7.197209 2.2977977 -2.3071609 3.2304163 8.40101 13.5957365 2.1784124 -4.511204 9.147445 3.5235415 1.1978724 -8.792321 5.0002804 -0.7455079 1.2016566 -3.795048 -0.24666253 -0.25083488 6.3040032 -1.5438787 18.87837 7.2585645 -2.533748 9.406039 2.5785503 14.535087 -0.330567 -2.8023884 9.656289 -2.4384694 -2.5562713 5.4575586 -6.311246 2.79281 4.4005218 -6.9458356 1.5678636 5.4833846 3.1654584 -0.5761548 -6.1691756 1.8395557 4.332401 -11.757785 3.0010955 -0.70563483 -5.5980005 -16.096033 8.750723 -0.07584822 2.038142 -10.481167 -7.572834 -5.8876896 3.2869525 5.6510167 -3.370326 7.9621644 2.4247308 8.193688 -2.4258616 -2.0079339 0.6219921 0.51142085 5.984721 -2.4167185 -2.6699347 9.358288 1.981722 -0.60564226 -3.4098258 8.945349 -0.61224484 -12.9317665 -1.194499 7.419557 2.2864282 -2.7116482 0.8976091 1.8256273 6.2149873 -7.7065353 4.417134 1.4731506 -1.3922323 12.652228 -8.86646 -2.974423 6.141073 8.820248 7.554759 7.4418645 2.4126732 -9.281234 -3.877362 7.0280805 -16.499275 15.699738 8.3986845 -10.687875 8.777545 0.7193948 6.187119 -13.220526 15.800167 18.651205 2.7746103 3.6396837 -2.9522808 17.292164 12.500305 -5.7207904 -0.58712393 2.593964 5.1764946 20.091866 -9.131577 -6.7650785 15.370391 -11.439946 1.0583608 6.887006 3.2475507 -9.888529 4.974929 1.1831794 3.658543 16.444277 8.907093 18.843636 -4.6007576 -17.87928 0.53185445 -9.089702 -1.7672404 5.5242457 -3.077889 23.932365 8.209947 -11.2212105 0.60096914 7.4594474 10.377842 8.291584 -1.010776 -2.6936374 -0.3066792 14.600059 13.765065 -3.7528315 -2.5939634 -8.402521 1.4394841 -9.36581 1.1059282 1.3801092 -2.4507337 1.2821505 -6.6061444 2.9597595 -0.43892932 7.704506 4.6416845 3.2203114 4.8118587 0.9832349 6.403982 2.352291 1.8317561 2.4673092 1.9368179 -1.2444432 -2.4922721 4.5074067 11.866806 3.3734555 -1.1227211 -0.12458387 0.2826321 -0.09866104 6.215472 2.1566026 -2.1853828 -5.499092 -2.6017406 -3.9149766 8.484513 -3.3996031 -0.4034921 5.115514 -4.3861156 -1.0225412 1.6786907 -3.0266364 9.007845 -4.2588744 -7.430972 -8.496016 3.807748 2.3189268 5.3213654 -0.6089901 1.8029745 0.5027775 0.6485338 -1.7065406 1.8479302 8.268769 -0.7953238 -12.375532 -5.81765 -2.0064557 -0.2772341 -0.71324676 -3.2952461 7.23989 1.3966278 1.8137865 -6.162911 -3.0933506 -1.5390098 3.8000388 3.6558268 -4.8123765 5.5163207 4.462666 7.2201576 0.93798286 -12.467154 -5.273284 2.6717632 -5.0666103 -6.080455 1.4106926 -1.5406064 1.5145867 -2.9782586 6.3453016 5.889082 9.843008 -2.8286967 0.61577016 0.586493 2.4622197 1.9864719 12.7174835 12.310318 -2.2059996 -5.7754602 7.210229 6.624776 -1.3564305 -1.1126223 3.3652954 0.5233964 8.836388 -8.356326 -4.3773603 -2.5611143 10.632703 3.09882 7.1515145 -6.962018 16.249878 -2.1543586 3.4975686 -15.297948 -2.7261124 -2.6099446 8.024666 4.4483676	Alpha-D-GalpNAc-(1->6)-D-GalpNAc is a disaccharide consisting of a 2-acetamido-2-deoxy-D-galactose residue and a 2-acetamido-2-deoxy-alpha-D-galactose residue joined by a (1->6) glycosidic bond. It is an amino disaccharide, a glycosylgalactose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-D-galactosamine.
119058135	-8.659675 22.758724 10.426109 -4.3659472 -2.7770696 -57.47288 6.2250576 -1.6387496 32.35977 12.681927 1.3232099 -14.281666 -26.81197 16.626816 13.450776 -5.5827603 16.558973 -24.329977 -68.79785 33.784943 -17.874863 -47.85951 -33.244118 -15.208683 -24.421268 7.861635 10.054555 19.972912 4.4339786 -20.003738 8.535903 -9.688684 6.555266 26.955523 47.93498 2.512339 -15.306654 30.924938 4.410187 1.2350118 -32.037247 14.620986 -2.299068 1.1367836 -10.424293 -0.6003936 -3.2793581 21.267305 -7.016187 59.41871 23.682384 -8.57189 29.128292 7.035396 42.966286 2.7458112 -9.097265 32.44027 -10.780371 -6.952767 16.012068 -22.525126 5.1340733 21.09547 -19.889345 -0.8322387 17.008438 11.491564 -0.9092268 -21.008324 2.1630447 13.645927 -33.790638 11.182761 -0.2511949 -17.613392 -48.618042 31.914059 0.42953604 9.542468 -30.665129 -22.231876 -15.031275 10.359044 18.174639 -10.68703 25.162277 8.337876 25.964132 -8.009737 -3.7080102 -1.4500668 -1.321573 13.016197 -6.2129884 -7.593684 25.109245 6.911394 -2.3218908 -12.030305 29.959915 -4.3471146 -40.63218 -4.8063173 25.61047 9.721152 -7.8623037 4.4022956 3.5712209 17.573442 -21.979534 15.163297 8.031487 -4.714493 43.111195 -27.549328 -12.908978 17.40501 30.263199 23.33135 24.082273 10.809002 -33.051003 -11.036014 21.80501 -54.691322 46.886597 27.317274 -35.614193 24.050024 0.30363104 15.424299 -41.64284 48.453644 62.723484 10.012211 12.122769 -9.527306 50.758278 39.248848 -22.58534 -2.300042 8.685673 14.879234 62.33277 -27.390476 -22.023392 47.32755 -34.443455 5.255086 20.578579 14.377405 -31.070969 12.626013 3.8517263 15.662497 54.305504 30.486155 56.871536 -14.029008 -53.692917 0.68903464 -26.82717 -1.919131 14.774452 -8.48605 79.87935 21.851116 -34.290096 0.6599161 22.640982 32.679783 25.38467 -6.869841 -10.915625 2.1607776 43.415665 41.22855 -11.057198 -7.559326 -30.003275 3.9389808 -30.809587 4.571032 4.6078577 -8.020277 5.8303246 -20.14576 12.699078 -1.1426796 21.625381 17.09277 9.517122 16.353218 4.719388 20.959053 9.701377 3.962959 7.7926188 5.8248134 1.0518554 -2.163419 16.809645 38.76955 16.163528 -3.1414766 -3.506231 0.16879457 0.17928877 22.413744 9.444338 -7.730062 -20.981619 -9.790645 -12.001192 24.328348 -8.289158 -1.4047428 16.051622 -14.934895 -4.720239 0.24404931 -4.2693887 29.65944 -17.013264 -25.940765 -27.71972 13.493099 9.33625 17.383623 0.9421645 8.517315 6.111842 2.371933 -3.6134548 2.425703 29.159662 -1.227115 -42.23769 -21.831284 -6.863628 -2.0559878 -2.2997463 -7.7953286 25.209017 4.7042193 3.155652 -19.426432 -9.846445 -5.761131 13.525902 10.2725 -17.79418 18.627598 16.65329 22.454119 2.3993623 -40.273884 -16.899677 11.428904 -20.011852 -19.309034 6.808733 -3.7696085 5.960935 -10.771069 20.661118 16.065332 31.238894 -9.4346695 4.362201 2.1464467 1.352552 3.7738318 44.32204 40.005337 -6.9804335 -19.67156 19.490475 18.698439 -1.2105643 -5.4733753 8.074528 2.8877082 28.937387 -25.5335 -18.122189 -9.561983 35.40616 8.515896 18.275862 -22.148293 53.054768 -8.104189 9.763798 -47.600117 -9.087419 -12.091177 25.458717 13.458046	[4)-[alpha-Neup5Ac-(2->6)-beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-D-Galp-(1->3)]-beta-L-Rhap-(1->4)-beta-D-Glcp-(1->]n is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 1/2.
131708317	-18.528875 30.469114 -2.7216728 7.047192 8.545021 -130.22835 7.352778 11.411912 54.93875 24.562513 22.025803 -34.787647 -50.98159 35.68312 51.396004 -36.34409 8.110885 -37.656044 -123.96423 70.6613 -63.69456 -68.619576 -41.068996 -33.12132 -35.935066 -0.54557985 6.127894 37.189754 -28.052206 -17.320976 -10.945234 -1.2072275 8.254708 68.53165 63.86342 22.266304 -29.251198 61.190807 1.2106754 -10.487879 -44.69428 25.546797 7.7364445 22.991987 -31.420256 -5.893901 18.624744 4.572959 -21.92836 107.6824 32.83547 12.065534 65.49251 32.343384 53.565063 30.87147 -47.990925 49.65994 -28.147688 -22.46119 39.47487 -34.02307 -3.2031415 24.040215 -60.05403 7.1052628 28.039057 25.101728 16.043455 -20.477438 20.077127 0.6328167 -34.792892 14.962078 -10.615737 -51.988132 -98.30383 75.99514 28.761324 50.230804 -23.29244 -45.995785 -22.638361 29.961128 21.667116 -23.503708 -4.8740087 27.129892 47.812218 -10.576592 -2.6547415 -10.02599 -29.217398 30.476227 -8.662275 -20.47125 73.383385 -17.714413 -5.2611794 -1.0197542 3.3896372 1.5151079 -80.380936 12.661998 44.540253 15.90268 -27.121746 -20.74303 13.376578 19.566565 -83.50945 29.972595 25.348057 -17.485682 57.856644 -29.526974 -8.257342 36.73903 34.23939 73.3118 61.861126 16.501951 -63.91893 -58.619102 55.31007 -80.17011 98.2245 19.480387 -53.51237 41.272335 11.359213 3.2902198 -42.744144 86.86189 88.49316 16.11996 50.81294 -31.13624 62.730427 63.80505 -50.24141 -10.992636 12.096362 10.029504 124.95919 -30.577152 -50.01797 78.057304 -41.298656 -0.5240702 56.98026 -12.838826 -1.3981379 -10.83504 1.1908069 36.73778 85.90828 25.08594 82.63728 -10.454756 -77.03008 4.1725454 -57.868828 27.648052 24.428213 -22.857288 129.81479 27.181875 -72.56908 -20.058334 61.27474 52.68723 50.852104 -6.912832 -17.270735 16.236223 81.38378 77.78329 -16.360102 -13.388591 -44.43078 50.09466 -56.006527 5.089201 16.546196 12.541105 10.537925 -28.143423 30.775059 0.27535298 44.924194 41.262913 40.206676 48.182495 1.4479026 3.2503865 42.519333 7.0143323 -1.318754 -1.2889856 -22.535538 -48.3277 56.205128 83.1986 31.02727 18.207794 -7.8321905 13.505512 9.387995 61.396423 -15.090474 -13.070933 -41.289474 -12.537811 0.50422823 36.439995 -6.5948505 -23.789415 1.0677842 -32.655422 -36.12226 -9.545187 -32.307873 46.915657 -14.735915 -66.32885 -39.054497 43.017616 30.719599 32.61719 1.5110084 49.8367 13.675432 16.126526 -8.716551 9.198637 62.912853 -0.47032538 -85.441734 -34.214165 -12.139014 -14.480366 -9.442204 1.1927785 15.058839 8.90909 42.82587 -52.1694 -27.175217 -22.370474 11.725831 29.233734 -17.442287 27.441978 -1.1200371 32.69173 8.586778 -73.41067 -18.754436 16.745956 -20.707298 -32.276573 26.766151 3.5816872 1.027256 -47.23254 26.501896 36.440426 34.273544 11.940771 8.2652445 -9.376881 4.7995763 39.413883 88.65258 45.832577 -5.6211295 -40.369965 52.14312 10.573166 -22.292784 -19.603045 6.984471 33.02797 80.50681 -65.92116 1.7236239 -20.326094 79.77016 21.043898 60.449123 -58.86642 93.47991 -17.985518 6.296731 -67.624306 -20.53888 -26.313047 64.61016 21.296432	HP_dp10_0001 is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
49791992	-2.0076668 5.0669265 -0.5925467 -2.5768197 -1.90035 -11.56502 -4.2871046 4.0771427 -1.6108088 3.2006655 9.066636 -7.024446 -3.375861 3.7667003 3.0156217 -4.288213 -2.6550043 -1.6555611 -13.449887 5.022449 -10.0697565 -5.8904676 -2.1236854 -4.6933618 -3.0760622 0.39989182 2.1996844 4.629483 -6.497678 -5.2606344 -1.5910506 -4.8305335 -2.9348521 6.87195 4.691269 5.9577727 -2.8760066 5.1658287 -3.917577 0.5188217 -2.4429908 -1.6454365 -0.3099576 1.6380311 -5.142387 1.7805958 4.4148498 -0.19609478 -5.1697345 7.3297076 5.7925196 3.0447078 5.7999887 4.0763497 1.285302 2.826994 -1.8562268 3.5278108 -3.466721 -3.6939263 2.4676316 -3.8084626 3.0213342 1.7218888 -5.3962474 1.5317541 5.5278363 1.3940629 0.61549485 -0.67453134 3.6569073 1.5652852 -2.6656368 0.20668043 -5.204805 -2.65712 -7.4249973 4.785733 4.9849567 8.046336 -2.234999 -5.0171885 -1.6187102 3.4463303 1.2001637 -5.0411234 -1.3908811 4.986315 7.7102847 1.3580235 -0.5367521 -2.438498 -3.8895419 2.6314394 -0.011566743 4.1948857 6.262973 -2.1093278 -3.0595884 3.2447379 -0.44735628 2.003982 -6.207478 -1.3145952 0.68381196 -3.3306155 -5.0086217 0.24545911 1.3254677 0.24982357 -10.316699 -3.305576 -2.0353332 -1.8954549 4.053784 0.9179716 -1.9167441 3.1616108 0.606982 8.613752 6.5284653 1.3889984 -7.2311654 -4.6742206 4.211982 -4.360542 8.470887 4.8436694 -2.1165073 2.3531775 4.3973775 0.49582303 -2.5835338 4.40589 3.5562112 -3.109904 3.757558 -4.016357 7.1234775 1.7550339 -4.4214725 -1.6369373 -0.08288601 2.0998921 10.543986 -4.383088 -2.302343 5.9396305 -0.8240266 -2.156657 3.8731248 -2.864137 -2.4610236 -1.7162249 2.9341598 1.6599591 3.9191163 1.3155205 4.945496 -0.19434157 -4.161159 1.2750798 -4.409028 0.3507859 3.7306054 -2.040974 6.5666933 -0.47946528 -4.172794 0.6225061 3.7565548 6.7845383 3.431369 -2.5944974 -3.142442 1.6674566 10.701009 9.096536 -2.2855875 -7.6367197 -1.6963906 5.1500397 -5.858568 2.406085 2.272749 2.8510883 1.0538403 0.75872886 4.980221 3.2779174 4.9991198 7.655298 3.9666293 0.922149 -0.99144757 -1.3815995 4.927968 2.4031606 -1.1031836 -2.306217 -3.919106 -4.424666 6.6499133 5.8803473 4.6703434 2.5880475 -1.5717491 1.1766961 4.3039045 3.8322973 -0.5361168 -1.1217856 -1.9850799 1.620216 -0.23824424 1.2904539 -0.27646434 -1.8728311 0.5216514 -2.5617225 -3.9877133 0.56301403 -3.4757483 3.0004501 -3.5514827 -3.238001 -1.2499883 3.6513488 -2.1839354 5.252906 -0.6358991 6.3700137 -0.9262838 2.3300693 3.522998 -3.4969568 3.6263287 -0.65867263 -6.071286 -3.9426084 0.6345079 -2.2052858 1.0906731 -2.8817072 3.960952 3.2229173 2.3378015 -2.8745406 -2.4493203 2.416743 2.144018 3.9599113 3.2411249 4.215614 -3.4503124 -1.984427 2.2061305 -3.696946 0.15543598 1.6604044 4.444474 -3.5970674 2.036923 -0.4253498 0.2903551 -1.9243112 2.2597294 3.8862054 4.3754444 0.7555558 2.3174431 -3.2334375 -2.8843813 5.073022 9.796987 4.4270787 1.8048947 -3.1428373 4.9919276 -0.7405603 -4.354709 -1.2593195 -2.575003 5.6378794 13.493999 -4.137597 1.5303905 0.17244215 8.413966 4.148297 8.749887 -3.3292332 8.57596 -6.6440296 -1.4766486 -5.1003685 -4.8798957 1.3030229 6.485441 2.5648556	2-N,6-O-disulfonato-D-glucosamine(2-) is dianion of 2-N,6-O-disulfo-D-glucosamine arising from deprotonation of both sulfate OH groups; major species at pH 7.3. It is a conjugate base of a 2-N,6-O-disulfo-D-glucosamine.
10113978	-1.86897 7.585926 -7.651193 -4.998479 3.1715412 -7.118195 -11.092428 6.4679227 -4.098903 5.1215425 10.5767565 -12.355005 1.0428833 14.330068 7.529634 -5.780742 3.6920984 -0.3227567 -14.813511 6.8618426 -8.170918 -2.3190129 -0.49014074 -6.8201537 -0.84453106 -0.33000538 -1.0832325 8.624622 -4.6016555 -9.159572 0.39189336 1.8292562 2.815581 10.307884 1.1570024 7.274734 1.8088921 5.8260093 1.6706884 -2.759013 -1.145112 4.4811187 1.6300812 -5.1763716 -3.8229985 -1.846857 12.700364 -7.9586554 0.4353005 5.7376037 7.227606 -0.81442076 6.3737597 5.540375 -1.7630037 0.024750687 -4.4205995 -5.630559 -8.183276 -2.714236 0.52363807 0.23695421 -0.12129654 1.875049 -6.808522 0.8858017 -0.728981 3.2882023 -3.336527 4.42597 2.2541254 -0.57426417 -5.4194064 -1.1022719 -4.981147 0.08690569 -7.028991 8.092426 13.731719 12.224457 3.8125904 -4.4600844 1.721729 3.792317 -2.579315 0.51791537 0.049108103 -0.25420785 10.299471 -5.9703627 -5.962885 -7.8028927 -2.1021705 1.0800997 1.0389851 4.4241524 3.2087934 -1.0836593 -5.8843384 4.0914555 -6.0634847 -8.103521 -8.200455 1.0006766 4.066149 0.093623206 1.2924863 -7.062149 0.5041236 5.114972 -10.14602 -1.518619 -7.015636 -8.092504 9.544885 -4.409085 6.380872 5.7488146 0.024306491 11.614262 5.9340377 -4.084273 -8.205705 -3.3538156 12.588014 -8.008593 14.32621 4.968487 -0.27836454 5.91178 9.367985 0.02601657 -11.703 4.226471 10.071256 2.8173323 -0.40599057 -7.3909225 4.291925 9.532547 -4.7732472 -2.9932334 -2.327639 3.2649343 11.833053 -7.0676923 -5.2204833 5.839266 -10.601186 0.6329336 12.500023 -7.6483974 -14.519447 1.3412982 -3.6771817 -4.338047 3.995148 1.2419908 1.6025679 -10.208142 0.813791 -2.1859238 -12.581148 -0.5760072 7.7231994 -7.499041 12.310941 7.246228 -3.4300597 -3.3874745 1.2156228 -4.2265134 11.726007 -0.4371035 5.056102 -4.2930427 5.7543635 2.4168262 -5.3031435 1.7516084 9.177352 1.5563985 -3.3420928 -3.0851362 6.420972 0.2613542 -8.929629 7.5001345 -2.4919999 0.1817795 14.415333 -2.3255587 -1.3945723 -2.1332388 -4.2704463 -5.788967 -0.5321121 -3.5418255 -0.5730203 -1.9367754 4.546228 -14.284939 2.7646482 3.1846538 -0.051312327 6.449153 0.51348466 -2.6305807 11.214096 6.167454 -3.9154212 13.001256 6.026815 10.08105 7.2572317 5.840606 -0.5146933 7.5246716 -5.9455733 -3.0431185 2.1889732 -17.516434 -11.885947 -4.3851027 -9.026278 -1.4864119 11.625357 -7.5182247 4.650353 -5.4784865 1.3337879 15.807503 1.4318578 -6.170082 -1.9115734 4.2386904 -1.846947 1.2405399 3.543814 0.2615223 2.5263805 -9.152479 -5.506656 0.17239848 -4.1400275 -2.038416 9.2689295 0.60812306 -6.538582 1.7658724 2.2228405 7.490402 10.866572 -0.36937156 -9.071524 0.9614486 4.5872207 -4.7431974 2.298973 -10.752745 0.9126152 -3.0667715 -7.2109585 7.9923463 -8.845607 0.8378587 -3.305361 3.667292 0.4809741 9.058661 2.8068542 -2.3962178 3.5166776 11.436151 15.758434 -11.64392 5.0309844 6.0216875 2.5642543 -2.6119092 -10.379918 -9.284959 -4.4072 11.2962675 6.6217113 -5.1301966 8.075011 -1.7670934 4.9550285 -3.17309 4.321159 -0.6364576 9.016472 -6.130398 1.1888359 -7.801394 0.9592139 7.1811385 0.74027115 2.726277	Pazopanib is a pyrimidine that is 5-(pyrimidin-2-yl}amino-2-methylbenzenesulfonamide substituted at position 4 by a (2,3-dimethylindazol-6-yl)(methyl)amino group. Used as its hydrochloride salt for treatment of kidney cancer. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, a vascular endothelial growth factor receptor antagonist and an angiogenesis modulating agent. It is a member of indazoles, an aminopyrimidine and a sulfonamide. It is a conjugate base of a pazopanib(1+).
6438357	-6.847102 17.062635 -19.428648 1.0704057 -6.4312215 -19.10191 -13.724107 -0.030268192 -9.58806 13.393337 4.888574 -24.797909 0.7903264 10.137776 -3.7818751 -5.130633 10.094139 2.6410363 -32.358902 10.003671 -14.188712 -11.511846 -9.009664 -16.751064 -11.769828 7.0013204 -1.1011916 22.481619 -10.941408 -16.468187 -4.2292542 -4.4532804 3.232357 18.571047 18.999992 5.6801333 -13.294556 0.7333226 -3.2835035 5.7080317 -1.457139 5.2460785 -5.0487037 -6.6128783 -18.81165 -12.623119 1.2670637 3.9918745 -0.06703914 10.473837 11.449567 -2.2159357 7.3749046 10.963945 1.8541089 0.7209711 -3.7745554 -3.2686641 -8.898127 -6.7977223 2.1212835 -2.218428 3.4855883 18.089987 -9.527459 4.0079584 15.357224 19.351736 2.3731794 -2.9432204 4.2760286 15.569187 -22.765799 -8.543858 2.2778363 -15.563684 -19.076662 20.536436 15.619213 25.161528 -6.1042457 -14.203835 -3.1521018 26.66373 4.781229 -6.601376 5.8595634 -3.095453 27.207754 -13.420649 -4.5044103 -3.488212 -0.32528034 7.2607274 -13.359005 11.237167 -0.9545596 -2.9811487 -4.624733 -0.5901353 4.204328 -10.635751 -21.855772 -4.327371 19.72214 1.6504639 2.9613793 -9.567611 -3.4708211 22.460783 -13.248457 -9.368733 -21.844599 -6.3055673 18.396065 -11.324675 8.420543 4.1821847 11.501254 18.472383 7.465225 -3.0321355 -15.757961 -4.842363 18.543705 -27.364754 34.04238 17.37693 -0.00931184 19.034498 23.487614 -12.661014 -19.236574 16.924809 27.43571 -1.3033569 7.34004 3.1839378 24.1666 17.493929 -5.5729485 -9.697389 0.19092171 18.404356 27.648241 -14.7590685 -11.592806 21.280174 -20.18931 -2.4052668 6.5167146 -4.012994 -32.893444 4.7701383 1.9535127 -6.858033 24.31773 11.683996 18.631721 -21.15674 -18.891125 7.7568417 -20.700893 -9.294581 9.601447 -10.952312 33.35105 20.757168 -14.044496 -12.386314 -7.8588076 17.44714 12.253199 -0.87782437 -2.1668112 -15.325142 16.237614 21.424915 -13.766974 -6.3019066 5.5467286 -1.9089074 -17.937145 -12.483784 17.126457 -7.852617 -11.848458 8.329541 15.697358 3.8148866 26.103033 19.134363 9.703866 -6.388439 -10.052889 8.609211 14.29918 3.2132523 5.13328 1.4438121 -3.7987876 -19.100975 10.084966 19.675465 1.422704 1.8585202 6.6496224 -8.012086 8.703494 4.032828 6.105238 11.358521 11.148522 -7.3286023 17.647224 7.4443793 -1.8825872 -3.5961545 -1.710601 -2.5760791 9.326255 -20.93872 -10.336282 1.9006821 -30.535852 -4.2106214 -1.9269294 -9.6551075 -11.700746 1.3341774 -0.79502815 10.992231 0.79555815 -5.233596 0.11501727 1.4046763 10.478281 -4.3545938 1.7515863 -9.572907 0.84763455 -11.746825 -7.884571 2.5255558 -3.8907437 -11.067441 7.81146 -2.3046222 -2.4618194 4.350585 23.884575 7.6333804 -9.287576 13.440225 -4.683799 12.8808775 18.672049 -20.41391 -3.531899 -7.9574122 -5.5180655 -14.663553 -22.738543 -1.602181 -12.354695 1.3201696 5.2100577 7.077862 13.842921 4.618689 -8.166917 -8.681841 0.3850444 14.130711 9.159425 -6.1072373 5.000932 6.1469707 -2.1094882 -13.574486 -29.218935 -11.223035 -10.146227 8.760999 16.832705 -12.753048 -5.274786 2.2334907 19.694221 2.4254558 6.359964 -12.291076 22.35059 -6.2157707 1.1232836 -18.505749 10.584653 -3.2827053 1.1072942 13.982523	Microcystin RR is a microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a xenobiotic, an environmental contaminant and a bacterial metabolite. It is an organic molecular entity and a microcystin.
176870	-2.3720984 6.3995175 -1.7695096 -4.4608636 2.8962278 -5.013824 -10.768165 1.8725529 -2.220428 4.001837 7.7173805 -7.9909782 0.49391988 9.920447 6.362158 -2.885869 3.3836536 1.9706285 -14.944935 6.275801 -5.5332966 -1.3086643 -3.1746216 -9.136874 -4.671463 1.5386317 -2.422596 12.836561 -3.6516979 -6.545243 1.7058787 -0.21199471 2.7155752 6.7427416 3.353166 3.96839 0.945266 10.072135 0.02439113 -4.601927 -3.910549 2.3663383 -0.63425434 -6.4680743 -1.5065757 -6.6578226 8.2005625 -5.665836 0.621827 6.2074947 8.955877 -2.4417598 6.1459417 3.618545 -0.57501066 -2.1255207 -2.0447555 -3.6666267 -5.4428506 -4.4952292 -2.8873153 -2.209376 -1.7922258 6.347314 0.94027233 -0.8690734 0.5348931 -4.2462525 0.6664703 5.348132 0.4011898 1.9187946 -3.3704095 2.5389464 -5.1349506 2.8861835 -7.2553105 10.742678 6.5516734 9.547984 0.4434077 -3.504055 1.4706128 2.9068706 -2.4939952 -1.4451152 0.58239484 -1.8998506 15.208867 -4.035221 -4.8811135 -7.1100907 1.0201476 -1.0619748 2.4662344 1.8698164 2.547605 -3.4931235 -2.5494583 3.2772 -0.18520758 -3.151128 -5.41902 -3.0046544 0.18816179 2.3036215 3.3468826 -8.723632 1.0579355 9.571238 -6.3529477 -2.3395836 -8.582238 -1.9614301 9.174076 -2.8342361 2.5626583 3.5231028 2.369382 8.51064 7.0924387 -2.7312045 -8.930141 0.07587257 11.173703 -13.02934 13.469091 6.673163 -1.9333073 4.692591 8.124643 -3.7437007 -8.862878 5.8935738 10.177042 5.551786 -2.3599942 -4.4525537 6.0485024 7.3166094 -4.829337 0.052391976 -0.19038719 4.107278 9.919094 -11.56648 -4.389577 6.1817865 -9.94455 2.8524435 9.612546 -2.4346888 -10.775559 2.3437696 -2.956566 2.3409731 5.463002 4.2679453 6.5050716 -7.7279882 -4.2903547 -2.0012915 -8.1657 -3.150516 9.704461 -5.9332232 10.793915 6.914709 -4.1673727 -0.47420067 2.992771 -0.901494 8.422495 -5.8057017 5.473361 -5.37807 5.791639 -0.012759864 -7.2452846 -2.620655 4.8676696 1.3487976 -2.7629175 -3.9729798 7.140923 1.5327171 -6.672372 5.555397 -1.303153 2.1392508 9.697956 -1.4071299 -2.6686292 -2.337827 -3.9462562 -3.845709 -0.73558676 -0.5465988 2.3167074 -2.2630053 1.6138128 -5.872509 3.5787997 4.1563 0.41044936 1.0729849 -3.5622187 -1.7844617 4.637823 4.2272754 -5.2579823 6.942089 3.8178957 0.6600788 6.678137 5.5086527 -2.4644241 8.060275 0.060537025 0.052303538 6.230432 -11.152898 -9.14492 -3.4549394 -11.545386 -0.6988686 8.156737 -4.5225725 1.781918 -3.0028803 -0.8882692 12.249198 0.5397008 -6.5892634 -1.6093345 3.1747236 1.8894151 1.9463294 -0.2394971 -1.1149592 5.0081067 -5.209966 -0.9198606 -2.5833948 0.730561 -1.201433 5.6874084 -1.6234623 -4.204415 2.5488431 1.3380206 4.815921 12.644057 -0.54151857 -6.718049 -0.38960928 2.8504877 -9.155256 0.2730911 -8.915052 -1.6185772 -3.9195719 -5.6986575 3.3036695 -1.9941659 -1.1726334 -4.38292 1.2250822 -0.22134613 2.5247228 0.6110805 -2.9992478 4.236893 7.510896 17.652826 -3.8570735 2.4714057 2.4020762 2.7377694 -0.7810941 -6.999222 -9.792347 -7.8995824 5.3732843 8.005028 -3.0649986 5.0391355 -2.7294183 5.790582 -2.777502 3.188052 4.126951 10.111817 -5.131349 6.3108926 -5.6541567 -0.9203697 2.9382956 1.3481328 6.1524515	Erlotinib is a quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has a role as an antineoplastic agent, a protein kinase inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, a terminal acetylenic compound, an aromatic ether and a secondary amino compound.
8090	3.060771 3.5912342 1.7128474 -6.1046596 2.1350896 -2.9461615 -3.0535445 5.2152443 -5.366482 3.2264183 5.093413 -7.476871 1.49445 -3.4741452 -2.2529938 -4.1988616 -0.8568851 5.0363755 -7.7522607 -1.4346358 -4.5304585 -2.8092558 1.3307025 -11.378602 -1.8746064 5.909801 0.012008224 7.262654 -5.787455 -5.0534334 1.0797751 -4.750495 -1.1890252 5.169292 5.6620307 4.5870104 -4.6084275 12.984625 -1.8227917 6.778268 -2.4780402 -7.4481435 -0.15923354 -2.6997542 -8.747311 -0.7098611 -2.3918085 3.1070838 0.06435512 6.117378 6.443367 3.0469234 4.791038 5.1117015 3.5595002 -6.426932 2.0509856 -2.4748607 0.39669788 -2.3738084 -2.2824275 -9.860856 0.8305602 11.570487 6.1447687 0.9695481 -1.0575048 -2.2017608 3.488526 -0.84366953 -0.6877876 -2.4726484 -4.608114 5.4740596 -1.8937387 0.39203817 -1.057271 5.7522936 0.7640651 0.7629827 -6.066383 -1.5390054 0.24407808 6.315693 1.940616 -0.11136308 2.9697433 3.003113 11.474036 -5.6916366 2.775869 6.6630125 4.7252245 -0.77565086 0.9423838 -1.1358136 2.3087952 -0.78602165 6.2300615 6.7026505 4.623563 4.063879 -4.0311 -0.20275056 -8.995937 5.338631 2.4601083 0.41203868 2.4328783 9.131098 -4.147632 5.291742 -7.4318156 -1.4213659 0.90004426 -0.1327036 -0.7000365 3.7990627 5.3615503 8.0418415 10.234403 3.1473033 -6.0837574 -1.1468122 3.04512 -13.276092 6.5656037 8.756729 2.504911 6.2523737 10.9220085 -6.7402253 -3.923942 4.9074845 6.2679014 -0.9197005 4.333837 3.629189 11.93434 0.38989303 -6.584846 1.603822 -1.0311034 3.852375 9.72488 -13.671612 -4.791934 9.657131 -7.064443 2.2466 2.767928 0.5359338 -5.6774216 2.5388873 -5.443568 3.4656663 5.8295326 9.623496 13.587937 -0.9395612 -9.84852 1.6153532 -5.977484 -6.8118534 7.258303 0.8819147 5.6782265 9.039513 -5.2200923 7.0626144 5.120526 8.974755 -1.6569537 1.6028295 -2.4926126 -0.66578156 12.401253 5.237177 -11.4830885 -12.124028 1.2607169 1.464275 -4.393391 1.3676858 6.7252626 4.0725527 -2.0761952 1.21967 4.1868362 8.022745 1.5659492 11.772655 -2.5125449 0.22362167 -0.39022163 0.17968345 1.1529915 6.8280954 4.6789956 2.109732 -6.747149 -1.3541623 2.74427 4.0368195 0.907829 -6.7212234 0.6447235 0.9138826 -0.61703265 1.8534615 -5.055251 -1.5358996 5.5280027 -8.977034 0.69381803 -0.29894936 -6.6919374 -2.2598002 7.563697 -2.5170503 -3.24687 5.650144 -5.6868577 4.576386 -16.709871 2.317108 -4.3381453 0.17871174 -6.0163226 5.7175913 0.44541684 1.7611939 -5.035502 -5.189666 0.5993974 1.8243562 10.902502 0.31702504 -4.076432 1.1682171 -0.45777813 -2.2817247 3.8546488 -1.9050545 2.6585126 2.537228 3.6173105 -1.9427898 -3.695357 6.2575965 5.164611 -1.225727 -1.2327083 0.87715244 1.4772792 -2.7944694 5.209782 -6.5134115 -6.0981674 -4.581972 1.9828012 -5.093792 -1.2690166 -5.0736814 6.2235584 -0.02437441 -0.4459408 -6.428343 6.4340105 -2.4823568 -4.6241612 -4.424056 2.544025 2.5149946 0.5363904 9.385238 -4.2647595 -4.32694 6.974421 -3.476165 -4.982714 -1.3488616 -3.0960345 -2.3214018 7.8254437 4.1074133 2.558102 -2.0321455 5.6703134 5.1802325 7.978198 3.0839448 6.0613804 -0.10335805 4.2022257 -7.216624 5.031268 -0.6195235 3.4943063 5.285706	Butyl hexadecanoate is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.
162265	-1.4363806 3.9816055 -1.0621175 -1.8611228 -0.50054044 -4.099654 -4.463401 0.4170903 -4.117175 0.64982706 3.1661828 -3.7944372 0.0420349 2.6578922 0.6786938 -0.7692947 -1.4351788 -0.4353438 -5.6871147 2.6937268 -3.4940288 -1.0819378 -0.38982996 -2.688617 -0.8671018 -0.010046631 -1.1242971 2.9496458 -0.6575565 -3.0901566 0.07176711 -1.8200253 0.08608854 1.2507901 1.0535848 2.3706522 0.3372431 0.686742 -1.3250715 0.96692675 -2.3016238 0.94975597 0.20385882 -1.3935057 -2.7050436 -1.2088212 2.6937137 -0.8650549 -0.8304976 1.705266 3.729414 0.76279455 0.11764771 0.030015703 -1.660089 -0.5948764 0.56756103 -1.3187183 -2.274497 -1.1210135 -1.1409242 -1.3199793 2.0212889 3.3149009 -0.6323063 1.5712346 0.32502115 0.499744 -1.9029877 0.8602934 -0.45035633 3.891558 -2.188053 -0.09669937 -1.2058972 0.07557185 -1.4639788 3.2522068 1.4992365 4.768515 0.20253652 -1.0371941 0.99184614 0.97512084 -0.937631 -2.4724193 2.2608204 -1.3236437 4.762657 -0.041030824 -1.3100393 -4.4973598 -0.872346 1.0652003 0.057161093 2.6357198 -1.077732 0.7908567 -4.0988116 0.188093 0.042499255 -0.86983854 -1.6343184 -2.1854477 1.7970339 -0.5073874 -0.44741142 -0.5045553 0.044694923 -0.43445885 -0.7490274 -4.599037 -3.6395888 -0.94276536 3.0784926 -1.7455306 1.578937 1.499049 0.29692188 2.072722 -0.28481075 -0.06669447 -3.5932336 0.34263337 3.1526532 -3.126809 2.1231062 4.169406 0.061503805 -1.175508 3.8189595 0.29749104 -3.4096756 0.5777651 2.0924344 -0.029939145 -2.8395393 -2.6758432 1.0541844 -0.059802346 -1.5112286 0.0009930022 0.10070053 1.8847257 6.070997 -3.9731164 -0.26209837 0.770044 -2.610427 0.873854 4.177996 -3.2146072 -6.69308 1.8800167 -0.015812544 0.54559183 1.3612733 0.46573836 0.64600265 -4.3132644 0.12040497 -0.39648122 -1.4212421 -2.3304474 1.8632237 -0.63964206 5.669063 1.3860714 0.18242759 -1.4712508 -1.5249932 0.31640822 2.3095899 -0.2782585 0.8787186 -1.9271604 3.9016519 0.5404021 -4.439807 -3.2474694 3.1614614 -0.23321258 -3.2320082 -0.42336118 2.9015753 1.446249 -2.92025 1.3120868 0.5201984 0.95484644 3.289059 0.3945395 -0.1370916 -2.901213 -1.9563332 -0.6346492 2.1131706 1.0636688 -0.13481854 -0.6593719 0.5998396 -3.082097 1.7861525 1.0308837 2.1193118 0.0478625 0.60525644 -1.2926219 3.2110016 0.68186027 1.4915822 2.0131018 -0.21764807 1.825535 0.94512403 1.5582278 -1.6825746 2.3026636 0.34789306 -1.5687807 1.0523107 -3.7554967 -1.7529643 -1.1151531 -5.7956996 0.45913368 1.5082918 -0.5429291 -1.3505292 0.65821445 1.424774 5.2494926 0.3986655 -0.9424998 0.7047454 -0.92234576 -0.92966354 0.007105802 0.15497123 -1.2690496 -0.49326217 -1.5033902 -0.23961157 -0.07080686 0.8741446 -0.9481988 -0.6380528 -0.7343087 -2.7012696 1.7171614 1.4239178 3.5472403 1.4568119 0.39591086 -1.8069493 0.41220883 2.1890545 -1.953104 0.3908948 -0.8021493 -0.90582734 -0.9709723 -2.2383416 1.5521806 -1.262701 -0.13271278 0.05508572 0.7218002 1.6878994 1.2981541 0.71634525 -1.6815214 -0.9155514 2.3024426 5.710466 -1.3224274 1.999326 1.907104 -0.021635264 -0.9181855 -3.4903955 -3.661913 -2.6611912 4.1359515 3.5670128 -1.0726272 1.5265416 0.85262656 2.368127 -0.72868216 1.970775 0.30214372 3.6656518 -3.5629988 -0.026576206 -3.7625914 -0.7437103 0.83704746 0.12281084 1.7531077	Phenylpropanolamine is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations. It has a role as a sympathomimetic agent and a nasal decongestant.
15714477	-2.8924289 6.4639974 0.5941812 -4.2450347 0.4777844 -18.430378 -5.559909 1.9944972 4.048022 2.3339548 8.398582 -10.8971195 -1.7512733 15.469571 11.193962 0.028804421 7.874699 -2.5703974 -23.687557 9.335211 -5.1720004 -12.965807 -1.4795523 -9.893894 -1.4373491 0.27824318 0.19235551 11.853377 -2.0310042 -4.272284 0.5200784 -1.4931887 6.084317 6.936772 6.7579603 3.5413888 -1.4115425 6.369793 2.9910576 -2.911883 -7.0327425 4.191861 -1.5532202 -8.346387 2.2811208 -1.8013213 8.246312 -1.7745006 2.5676064 17.54449 10.058885 -0.69785374 6.4999323 5.239063 4.8773932 3.0039704 -9.520341 -0.24255425 -4.3280907 -1.6553675 -2.7681115 -6.475281 -2.6259978 4.615938 -3.241904 -1.496833 3.3180468 2.737512 -2.2948754 1.8216858 6.0260324 1.3222696 -4.975902 3.7276359 -3.3639727 -6.978034 -15.4087715 16.572119 9.160718 8.511838 -2.0164547 -8.128174 -2.5014825 1.0071813 3.6364944 -2.6397083 3.095947 -2.0054183 14.829231 -6.488484 -1.5433171 -9.123243 -0.8876231 1.196963 2.4834332 -0.4213255 6.93726 1.8980663 -5.860796 -0.83683455 5.5519505 -9.066246 -14.472588 -3.3638468 9.101276 2.5955245 -1.4452709 -4.0804486 4.4368567 -1.0441222 -7.9844904 0.047544584 -2.0295014 -1.5590495 15.721979 -9.224961 -0.03075469 1.1678894 7.5906243 11.281341 8.818508 0.71748143 -10.322179 -4.669847 10.860091 -16.31388 10.64993 11.62074 -10.242127 5.197711 1.8512582 3.0807154 -14.311122 4.5226636 21.55206 9.884732 -0.19083413 -6.716194 11.959392 14.010377 -7.412549 -2.4889398 -1.6775222 6.52011 21.342207 -13.136508 -4.659396 6.105573 -11.76949 2.4473286 13.770923 -1.6950896 -20.13475 4.5931916 -4.2921376 7.842217 14.28294 5.2124095 6.876983 -11.248705 -10.775181 1.590043 -3.9794343 -4.845179 11.927699 -4.5547523 23.5656 7.8605385 -5.9437795 -4.829887 3.6648226 8.291766 11.199311 -2.8996828 1.451076 0.16383046 10.739086 6.30299 -6.4730177 3.2275434 0.20141244 -2.155806 -15.730757 -3.9021149 5.147015 -3.600189 -5.099856 0.21131185 -0.8448835 1.7687829 8.5669155 1.8751516 2.9242282 3.532947 -7.345115 1.8476304 6.1455383 -2.0541368 -1.5191978 -2.074042 2.4167058 -10.351006 5.1223125 7.121886 0.47277313 -1.5608172 -3.2072654 -0.7646331 5.7590165 5.9706235 -1.1128535 5.921152 -3.3711483 -2.2588277 2.4764643 4.6658382 -2.4926124 4.744156 2.5673447 -6.20643 1.5576872 -8.499363 -6.7832203 2.128441 -7.9445105 -5.1372776 3.5681443 -1.78774 3.4757273 -4.133197 5.547365 11.2823 4.344155 -1.9906632 -6.002436 0.315367 2.147735 1.6915495 -5.941471 -5.910462 -0.20186867 -6.8519435 -5.5816665 0.13397348 6.099859 -1.0442123 3.1734812 -3.630365 -3.2734637 1.420043 1.7826978 8.749358 0.73688006 4.4382696 -1.670604 3.3423572 2.0690434 -12.680949 -0.8182431 -4.710412 -3.2726908 -7.9591913 -4.199109 3.8398547 -8.412109 -0.75521004 1.5550135 2.7921848 3.4468148 5.0477276 4.014918 -3.4615393 -0.33778277 14.231006 15.407065 3.5128064 3.7515574 3.00527 6.278549 2.487058 -8.58234 -9.045501 -4.3243623 6.223655 10.331609 -9.17028 3.2542822 -3.8112588 12.488327 3.675479 2.8583074 -0.9018563 14.533203 -2.7966766 4.8967323 -10.7547865 2.6396422 -5.9309397 6.3032703 5.35496	Cyanidin 3-O-(6-O-acetyl-beta-D-glucoside) is an anthocyanin cation consisting of cyanidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is an anthocyanin cation, a beta-D-glucoside, a monosaccharide derivative and an acetate ester. It derives from a cyanidin cation.
58300527	1.639412 3.8543754 0.057423644 -0.5446651 -1.0888236 -3.5423644 -4.861735 0.5215058 -4.141422 3.7786534 3.9329379 -7.994349 -0.5817734 3.4199262 -1.3881956 1.5340686 2.034935 -0.14820725 -7.674174 4.207744 -5.904754 -4.730678 -4.0372243 -5.1250377 -3.4776204 5.115901 0.24566737 6.8672767 -1.2295022 -4.4343834 2.5360062 -4.587838 -2.7238157 4.51629 5.8064857 -0.15019953 -3.8133116 5.0252814 -3.2278528 2.3549623 -5.3369403 -2.1401174 0.44101954 0.21050344 -2.7188888 -1.732415 0.063368484 0.9439808 0.6383573 5.3504553 2.921127 -1.7599231 2.4850824 2.3181958 3.5171108 -0.1648889 0.768376 2.8349 -3.2894394 -1.7861379 -1.6512041 -5.2270293 0.74547374 9.850226 0.6831209 -2.9885733 3.5470057 0.5914856 1.3528137 -2.7164307 -1.073593 2.0229871 -3.6263635 -0.7589226 2.1749847 -2.7994545 -3.653624 4.3809247 1.8613384 1.8844275 -3.4223342 -0.7501781 -0.020362258 5.2185993 1.5279729 -4.0071325 2.335599 -0.24505427 8.012934 -3.7418346 3.3635185 2.2134712 1.055823 -0.46233585 -2.286362 4.933656 -2.3126547 1.2151501 0.23422296 -2.6536527 2.2402809 -0.19359498 -5.6098566 -1.1950095 2.6849189 1.4646026 -2.9022582 -0.2747621 -2.710183 6.495966 -2.0845473 -4.5812497 -3.4057212 -0.5238689 4.716326 -1.7309282 0.21704431 4.161109 5.1542673 3.582486 3.1505103 3.072769 -5.4980364 0.09569441 3.7849007 -7.5944366 7.592132 6.3705735 -1.3771147 3.2826724 6.1979885 0.4302828 -6.7203026 4.945333 6.684239 0.5265498 4.993837 2.5691435 8.139977 2.0086298 -2.8316386 -1.4012378 0.10981083 3.179998 5.6918178 -3.307431 -0.51473624 4.964152 -2.772816 1.7446994 -1.3228309 0.93397987 -8.675045 -0.9161734 1.1780235 -1.4228076 7.07736 3.0267603 7.3100986 -1.6951408 -8.892359 1.0849932 -4.869645 -4.845305 -0.009898305 -2.1500032 7.324368 4.649027 -4.7562575 1.438493 -0.34075335 6.26594 0.36364797 0.5708712 -2.91035 -0.38943255 5.4563117 8.59861 -4.3611417 -4.088826 0.0779324 1.2665383 -4.6863017 2.121274 6.188216 -2.0445793 0.277707 -1.0478718 3.8263245 3.5610876 1.9110614 4.9173284 0.8459225 -1.4820026 0.6654213 2.2460003 1.3953087 2.2476053 1.3436084 1.144058 1.0202549 -0.045107648 2.7990565 3.5793364 2.8384683 -0.5105497 0.7154209 -0.12289382 -0.90591025 2.616456 3.3565845 -2.4776561 1.448125 -2.1493464 1.4691265 2.2361634 -1.8645929 -4.0704355 0.5897254 -3.0797126 0.263637 -1.4488652 -3.0154836 4.219221 -6.8103695 -2.2058866 -5.3833466 1.1265348 -4.0675645 2.032567 2.6347427 -1.232238 -1.0410882 0.27959576 2.2991724 0.2067193 4.7833204 0.85131294 -3.7710016 -1.0600637 -2.734893 -1.5077821 0.40946522 0.6813513 2.9556992 -1.9056398 -0.36629242 -1.1150523 -2.3535876 -0.9676564 5.9890385 2.2948983 -2.542204 3.5401 0.94727874 -0.37705827 2.878173 -4.41474 -3.98114 1.1414254 0.71447605 -2.745951 -2.2678971 -2.823915 -1.3312951 0.85517144 1.0297922 -2.8990848 5.9340634 -1.4581213 -0.5052459 -3.720347 -2.3843544 -1.5731115 6.048425 1.3440433 -1.2217941 -4.096791 -0.028383583 -2.4516442 -3.9714167 -1.6917542 -0.13961457 2.2856514 5.8908257 -3.428366 -1.7883761 -2.4125626 5.680405 1.6757796 2.4970112 -3.9784186 8.775209 -4.7821317 -1.0873005 -7.0183663 0.07646599 -2.9829328 1.5095112 4.2940803	An alpha-mycolic acid is a class of mycolic acids characterized by the presence of two cis cyclopropyl groups in the meromycolic chain. It is an organic molecular entity and a mycolic acid. It is a conjugate acid of an an alpha-mycolate.
11707647	-1.960744 5.153985 -2.79135 -4.765298 2.138446 -9.463978 -6.8088174 4.1356273 -4.8034806 3.294411 8.260529 -6.289798 0.12817088 4.737237 4.3180823 -2.8900402 2.8925898 0.33676028 -9.820737 7.3510733 -6.9097667 -3.2820628 -0.5214882 -7.9689183 0.18781556 -2.0582502 1.3062505 8.598795 -3.690208 -5.1877832 -0.3486381 -2.0400414 2.4077978 6.644679 0.02159708 6.5899134 2.7547195 3.884661 0.40439466 1.2837216 -3.537637 4.45503 3.0506868 -0.9991777 -3.463321 -4.585318 8.698814 -4.923241 -3.8771384 6.0177026 8.251059 1.6570592 4.9269447 3.7687721 -0.58762085 0.09468638 -3.3399386 -2.3569005 -5.7433815 -1.0391018 2.2103698 -0.6435229 0.1974161 2.0632014 -4.6778765 3.3805323 1.326509 0.7410655 0.23061499 3.144235 0.5420407 1.4254321 -3.8560948 2.134249 -3.413111 -2.0620637 -7.5057263 6.8276825 8.005735 10.00595 -0.81187624 -5.9961963 -0.2676696 2.913669 0.1910186 -4.475597 -1.6949453 -1.954644 9.802473 -0.9655326 -1.5100915 -5.7061934 -2.3849277 5.258419 0.0187331 1.7458539 4.109976 -3.8769565 -7.2530427 0.6246054 -3.1684465 -2.9738314 -8.499575 -2.3300426 5.1566973 0.49941736 -2.8214333 -8.023617 0.5112834 5.0018744 -7.099065 -3.6809428 -3.4842477 -1.6034615 6.3319325 -3.5887656 5.397982 4.128711 -0.57622063 7.970588 2.187043 -2.6212885 -4.05988 -3.389757 9.6071 -6.350889 9.303484 5.396128 -1.0616143 4.1386595 7.533154 1.6726991 -9.818478 7.3425984 5.711597 1.6149496 -0.89817196 -6.15811 3.2064884 6.591882 -2.5914505 -2.1772816 -1.2759719 2.9766128 10.046463 -6.905455 -3.390064 5.184288 -6.6055555 0.97320455 9.096919 -5.5376573 -7.463106 2.0986717 -0.18356818 -0.97602093 4.8085513 -1.4259421 3.0446317 -7.656022 -5.0724845 -2.991839 -6.9596715 -0.7700626 5.1813145 -5.7708898 11.6451645 5.084294 -6.9024134 -5.3900585 0.75465333 -1.8484422 7.653302 0.09555837 2.953095 -2.8586557 5.8329115 4.012 -6.607212 -1.5445702 8.124594 2.2858312 -4.874008 1.0334549 3.7865665 2.3476892 -5.6867204 2.4328127 -0.58671 1.5100234 8.452756 -1.6569514 2.6255853 -2.504269 -5.3648047 -2.9233694 5.0043135 0.17247176 0.07482144 -0.8299688 -1.2976364 -11.305139 2.9734564 6.708611 1.1940047 3.6078274 2.322121 0.28427565 7.2217727 6.6955266 -2.60401 5.8084426 1.3247577 1.2486405 6.1984243 3.2541564 -4.143215 0.34087875 -2.3356333 -1.8871582 3.1362188 -6.0762305 -9.873695 -1.4769266 -5.378018 -0.37576896 6.2344537 -0.37925154 0.44728974 0.24435449 -0.51950717 9.614705 -0.40022215 -2.0308397 -1.1562545 3.4531717 -1.7858348 0.6492299 -0.04055699 -1.2427726 0.5266689 -3.282911 -3.2907267 -0.40052843 -3.4442503 -2.946188 6.3324585 -0.17628103 -5.9056535 2.153212 2.5053456 6.290462 6.352776 0.117125325 -8.556924 1.3591998 4.4561124 -3.8258176 1.889231 -5.849114 -1.3891243 -4.132385 -4.112938 3.3457727 -5.296546 -3.1741533 -2.4814422 4.082375 2.4252203 5.08052 1.8066573 -2.9726965 2.4297733 9.283984 11.252379 -7.0877776 1.2340232 3.5845068 1.7602065 -0.3389407 -10.220497 -7.5122623 -3.9823723 8.281137 5.618105 -5.111339 5.972617 -1.632556 6.0229545 -2.125863 6.1433883 -2.1610444 8.438515 -4.1651053 1.1024452 -7.106701 0.8267691 0.9929019 2.92844 7.0995517	Cyprosulfamide is an N-sulfonylcarboxamide resulting from the formal condensation of the sulfonamide nitrogen of p-(cyclopropylaminocarbonyl)benzenesulfonamide with the carboxy group of O-methylsalicylic acid. It is a herbicide safener, used in conjunction with the Bayer herbicide tembotrione. It has a role as a herbicide safener. It is a N-sulfonylcarboxamide and a member of cyclopropanes. It derives from an O-methylsalicylic acid.
19829	-2.616311 1.3166467 -1.2243271 -1.2814938 -0.7433416 -4.9511056 -2.068554 0.59863234 0.335976 0.7885946 4.206558 -4.725381 0.4950356 5.6034265 4.441693 0.75339955 3.4266589 0.14568497 -6.7364454 3.9976463 -1.2928703 -3.7897227 1.5106987 -3.8688502 0.6479041 -0.5657271 -0.39285997 5.131368 -1.6218938 -1.8614739 0.44687563 -1.3555814 2.7295394 3.775126 0.40043065 3.318915 0.29440036 1.585907 0.996503 -0.1697115 -1.299884 2.2098274 -1.1588217 -4.445318 1.5784036 -2.028553 3.972903 -2.5376797 1.0652578 4.4170012 3.6752226 -0.84745336 1.790334 2.6330233 0.25753638 1.4092462 -3.8533735 -1.7293669 -1.4130934 -1.4616413 -1.5613043 -2.7398233 -1.0891353 2.1160603 -0.9619145 -1.5440432 1.4077324 0.82317954 -0.4076913 2.893371 2.7598526 -0.4735383 -1.0310725 0.6444725 -2.1598015 -2.81207 -4.721794 4.7404904 4.22533 4.2554317 0.0039960593 -3.3967907 -0.8889943 0.105907835 1.1047236 -1.3836619 -2.0984323 -1.5147645 5.3669605 -1.0032936 -1.3927099 -2.5738754 0.42779645 1.0907836 2.0190203 1.2926555 1.7777125 -0.44561565 -2.6901176 -0.68470013 0.5807031 -4.482182 -4.5587645 -1.6985927 1.890564 0.7869327 -1.1627353 -3.0437717 0.79036397 -0.28367478 -1.6689472 -1.1133541 -2.045404 -0.44139355 3.622565 -1.829346 1.1785696 0.03435903 0.7850544 3.4616091 2.4291272 -0.099116795 -2.343124 -1.3019572 3.952217 -3.307963 3.7614045 2.7899582 -3.3404274 1.3078693 1.2876525 1.5147532 -5.69872 0.44524574 5.304684 3.265632 -1.091068 -1.5031204 4.037717 4.4451914 -2.8709917 -1.2665316 -1.9146703 1.6932423 5.33139 -5.327391 -1.7832838 0.48804075 -3.2174625 1.8232533 3.9466045 -1.6418302 -7.782721 1.9868197 -0.71669054 2.7315176 4.756507 0.53953725 0.9736637 -3.7503464 -3.2166777 -0.1375783 -0.48554495 -1.315238 4.5654573 -3.332643 6.5060143 3.1265457 -2.5162578 -2.4964566 0.793849 0.80514324 3.5289164 -0.91391766 1.1314409 -0.26518786 3.0123763 2.6872172 -2.5032275 0.904222 2.5912092 -1.6375709 -5.099348 -1.4612064 2.5941665 -1.5985087 -3.5964653 1.6961275 0.09971309 1.8035134 2.357661 -0.60170966 1.5181963 0.25718734 -3.828044 0.1063593 2.8724415 -1.8740528 -0.001239717 -1.4328961 0.12108567 -3.0847783 1.6721684 2.844711 -1.0556115 -0.5866749 0.548317 -0.75623447 2.7587104 2.3378124 -1.2019176 3.2839878 -0.26017034 -1.4806453 3.1303887 -0.37274513 -1.5431005 2.1378565 1.4732234 -1.7777138 1.7703106 -2.31317 -3.778873 0.88029754 -3.7402797 -1.0055608 2.5839837 0.11592245 0.03158244 -2.3980467 2.3523932 5.232705 -0.54618436 -1.631686 -1.546878 0.8340392 -1.4201167 0.28706384 -0.7042445 -1.7910678 0.17501134 -1.9379549 -2.1220357 0.2854674 0.7025002 -1.8506566 1.8196633 -0.02449371 -1.2539506 0.86398613 1.2971916 3.1865516 2.0017831 0.64401793 -2.1193566 -0.56946737 0.94179744 -3.386115 1.175203 -2.264162 -0.86154735 -3.617109 -2.735217 1.5721707 -3.6127124 -0.0035140067 0.21832854 1.0022248 0.38619557 1.6204584 1.4521639 -1.3943746 0.9325885 6.094296 4.6609874 -1.6730454 1.9540067 2.6742911 1.0867834 -0.31780264 -5.1817555 -2.2799935 -2.577234 2.5872753 3.975998 -3.4505274 2.384142 -0.17849046 2.9818342 0.03542441 1.5698936 0.025914159 3.99677 -1.5090542 0.6854149 -3.1072946 1.0669742 -1.896822 2.765306 3.3268843	3-O-methylgallic acid is a member of the class of benzoic acids that is gallic acid in which the phenolic hydroxy group at position 3 is converted into the corresponding methyl ether. It is a member of catechols and a member of benzoic acids. It derives from a gallic acid. It is a conjugate acid of a 3-O-methylgallate.
11301963	1.6166438 3.626909 -0.32982576 -5.294287 -0.77491736 -3.7396116 -5.819663 2.1144638 -2.50377 6.0314994 4.5387793 -6.1222405 2.0006835 10.236967 4.013585 -0.3143736 7.0633464 -0.12646061 -8.379034 4.198255 -4.9872212 -7.3799644 -3.7140598 -8.579462 -1.7678945 1.655542 1.3248148 10.83125 -2.0921826 -2.212886 0.31365785 -1.6172159 0.7322632 3.6125283 4.933641 1.9190854 -0.3585182 6.3855395 -1.0494236 0.41787302 -3.5864065 -2.2524216 4.449707 -3.774371 0.7301081 -2.375258 4.1475897 -2.9442177 0.7387949 8.095073 6.5378237 -1.6476635 4.196807 2.7796867 1.3679563 2.0560763 -3.3100507 -0.19941948 -1.5432789 -1.1812642 -1.8112794 -5.7774315 -1.9014186 7.6321225 2.216598 0.5086399 -0.23085514 0.58377814 1.1894311 1.1137711 1.8839144 0.7411778 -2.906571 0.050884012 -0.8193152 -4.871322 -4.999716 9.549677 6.0994897 3.9811804 -2.9787526 -2.310332 0.9568017 3.0787091 2.8590095 -2.6982782 3.1152234 -2.6474576 12.494848 -4.3617053 0.8867472 0.50335383 0.1814185 0.305141 -0.18088354 1.1159698 1.1230073 0.9936133 -2.5293486 0.86378175 5.0761633 -6.015629 -8.651081 -1.233061 2.0712936 2.2999866 -1.8494427 -2.8255427 0.6400479 2.6844146 -4.074479 0.3071469 -2.3278606 -0.4959699 5.194772 -6.0845995 0.85261923 -0.11278671 5.094822 7.71116 5.2426825 2.168334 -4.9904127 -2.4561224 5.969145 -10.218268 6.0983605 5.576377 -2.4651504 4.381816 5.661481 0.659486 -10.346942 2.1718435 11.201216 5.217442 1.3304796 0.40663162 10.734778 6.3900385 -7.10534 0.009598881 -1.315576 4.793002 7.1924644 -10.745623 -2.6116319 3.6878781 -8.505639 3.857513 2.823131 -2.0282934 -11.269553 3.5047004 -1.2535347 0.8044694 7.1050067 6.308718 4.5170465 -4.8505225 -6.3566318 2.460745 -2.9840035 -6.0962796 2.4346619 -1.9913527 7.856493 3.6417608 -3.4144127 -0.16491199 -0.0064412616 4.352807 4.0595236 0.30849475 -1.3146163 -2.2627685 5.40042 4.7661724 -4.531996 0.080111146 3.7008915 0.9879023 -7.255112 -2.3026342 6.313934 -2.759141 -5.3412824 2.2705865 1.1945992 4.0045815 5.295843 5.316818 0.64826363 -0.19390757 -3.681851 0.28656816 3.4576738 0.12101277 1.914777 1.52897 0.6824495 -5.8267794 3.4248867 4.3015637 -1.6998565 -1.975657 0.608463 -1.0641993 2.9645052 4.707703 -1.6568304 4.3609476 0.6614193 -4.384437 1.7175572 0.6109581 -3.2620797 -0.3152246 2.5012054 -3.3423796 1.111775 -1.8073078 -4.699449 3.190691 -8.426352 -1.7349871 0.87176436 -0.42744607 -1.6866204 -1.6175139 1.7334259 3.5838308 3.397902 -4.895938 0.056707732 1.7795806 1.9553399 0.62847227 -0.6297284 -3.0956383 -1.0837922 -3.741771 -2.050295 -0.42535016 0.976879 -1.0667299 1.709235 0.6225688 -1.9202285 0.4948202 2.0248206 4.8769684 0.6832993 2.569686 -0.06754367 -0.602423 4.8268046 -7.487737 -0.0488832 -3.1218007 -2.4793653 -3.6391783 -5.146713 -1.6919831 -6.3138185 -0.08389367 1.085689 -1.1272056 3.4862425 2.491409 -1.7971534 -2.1236079 -1.2397833 7.5954027 5.6701455 -2.4298124 0.44493675 2.4364529 2.4732003 -2.7571287 -9.808389 -4.1335287 -3.9868166 2.4459124 5.578318 -6.0536056 -0.8101774 -1.4312738 6.587632 3.8011882 1.8227891 0.496517 8.680585 1.0674601 0.66131276 -8.45913 4.821634 -2.977369 1.5826445 5.817375	7-hydroxycannabidiol is a hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
27522	0.12967491 6.7543964 -2.0732682 -4.7073603 5.493693 -5.1034393 -4.8812203 4.539769 -8.851935 5.4713774 8.0964775 -6.6446013 1.5057194 8.294421 6.9840183 -6.452862 0.37744948 -0.41501814 -11.502333 5.9051323 -3.3626544 -4.4942284 -3.6019223 -8.111912 -1.6520361 6.3482475 -3.496511 7.015846 0.08613746 -13.123427 -0.07474013 -1.180772 -0.85540134 5.600149 4.4921374 3.46074 -2.7746863 12.653833 1.3246758 -0.06734732 -5.263107 1.0021554 -0.21136874 -4.2651544 -3.7228138 0.7611996 6.0401545 -7.2849956 -0.6104165 -0.83033586 9.275838 -3.6330478 7.1202855 3.8841305 4.5752287 -1.6484995 -2.5427713 -4.3307824 -5.505944 -1.1237103 -1.7972325 -2.6080236 -0.42515486 8.052531 -3.0585797 5.4599147 -3.9868898 -6.425158 -4.1103134 0.545449 -0.66803956 2.292889 -8.2188225 2.6510367 -5.013548 -0.49604496 -7.941273 3.0315266 6.248447 6.1974516 0.7240515 -2.5090277 -1.9771047 1.989364 -0.5518389 0.88053334 4.1344976 0.97044164 9.336701 -0.4619113 -3.4801939 -2.1660643 1.5650893 0.9455523 -0.042607024 0.46216244 1.0106177 -0.42435074 0.47671217 1.5552961 1.6440661 -5.406882 -4.0794363 -0.6126508 -4.7793508 4.6678863 2.0095837 -6.8958645 1.5374564 8.42159 -4.799519 -0.5667069 -12.292825 -5.509347 5.330394 0.29745987 4.4513173 6.3537035 -1.2795868 9.372075 9.870416 -3.7081523 -3.253688 1.4861366 9.739253 -19.171549 12.470838 8.255093 2.3163855 6.545372 11.246653 -4.375518 -11.249573 6.5008106 10.357401 6.624017 0.01799728 -6.7379556 7.165847 2.5216517 -8.255894 4.5595994 2.8865447 0.65994936 12.178202 -10.056076 -0.10406314 3.132612 -7.4324145 2.9965472 9.609953 -6.077056 -13.817722 2.135618 -3.3609574 -1.7268618 3.7740066 -0.3089257 11.091674 -8.910586 -4.7305436 2.6950235 -7.7452364 -3.2254682 6.789413 -2.6118963 14.250298 11.184429 -3.5912948 4.6309214 6.218981 2.6902275 5.9385386 5.4962134 3.3996265 -4.3689847 10.18129 2.742159 -13.661487 -5.3564878 6.052771 1.2036228 -9.470866 -4.5465775 5.5334992 -1.6550457 -13.27476 6.6903105 -3.5657916 0.5212264 14.704555 3.911939 -0.75841105 0.45035326 -1.5886424 -5.8344436 4.227931 2.8179722 1.4967386 1.920157 1.9010131 -11.110741 3.614842 1.9036727 3.5899863 -2.5797572 1.4339952 1.7144736 4.0963583 2.9123979 -4.223936 7.8773737 7.823889 -0.65927416 7.325431 3.8131638 -5.557364 6.8060513 3.9959748 -2.9680026 1.7473865 -5.721155 -7.948982 -1.8411133 -9.161326 -1.8870695 3.6793065 -2.579959 2.8481832 -0.76129836 6.3529787 7.498683 -1.4447333 -4.156072 -0.76043993 2.377459 -2.3145566 -1.9814813 -4.3981404 1.0280743 0.84648323 -5.441432 -3.4573872 -2.0940228 -2.5087802 -0.9703376 7.323967 0.26993066 -6.003282 3.184679 1.1795871 6.084319 6.952792 2.2673807 -1.1681052 -0.2735811 5.2928343 -5.703707 -1.9730943 -8.327024 1.2843437 -4.0748663 -5.0779266 -2.0304945 -0.49791172 2.2134533 -1.272557 2.4546742 4.093802 2.8330498 -1.215514 -2.568616 8.275143 12.0393505 9.081647 -2.6126785 -0.749766 3.5411644 2.1638272 -4.317178 -8.120282 -7.923001 -7.2639723 4.048568 4.44991 0.8648413 10.847279 -3.619768 2.8204892 2.642082 6.6886344 2.9266088 7.379895 -2.274611 6.4360547 -9.824389 1.6291158 6.2271056 9.095678 3.5808454	Distigmine bromide is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor. It is a pyridinium salt and an organic bromide salt. It contains a distigmine.
136181835	2.3927917 15.857375 3.2636602 -0.028787076 4.078596 -23.916613 -1.102454 8.409557 14.752044 5.361153 5.875322 -12.113837 -8.505002 15.254643 4.9616737 -5.04387 4.4630237 -4.464527 -29.85407 12.337238 -12.260791 -15.718698 -16.284267 -6.2835546 -13.619471 2.4300802 -1.4647552 9.165776 -0.13880244 -9.685833 1.3540171 -0.081864625 4.4364223 10.097783 20.858742 1.7228544 -0.67029935 10.750815 2.2294111 -3.731618 -11.292984 3.6192904 -3.6995034 -4.1775556 -8.594612 1.7581943 3.626059 4.1134715 0.029115558 11.618154 14.491435 -4.9459724 9.79354 5.2181115 15.141544 -4.293175 -2.8533335 0.33617294 -9.386868 -5.705633 3.6421614 -6.359295 4.2890754 6.1640406 -6.2421823 0.19737376 3.9852676 5.3056126 1.4158858 -4.558732 2.063701 4.906324 -13.871259 3.4753869 -0.68595225 -1.9599849 -16.983433 13.00854 2.5318296 4.5957494 -5.958431 -11.031793 -1.728099 4.074295 0.02221223 -0.28323248 13.989806 6.019977 9.018881 -7.8784795 -2.8474245 -2.401124 2.2759566 -0.09911011 -5.96945 -1.5772233 11.51402 0.67190903 2.2512836 -1.8697331 7.5930834 2.4041965 -15.676765 -0.03441114 7.5480633 -0.22877494 4.5859165 0.34897855 3.9587104 10.205939 -11.524192 0.55973756 -0.20539972 -3.5241706 19.63146 -5.2450776 -2.389479 0.55385023 15.0406 9.544372 15.395771 -0.4877015 -23.266327 -2.348998 9.402639 -19.320923 22.980501 10.443941 -7.067573 13.941046 3.9967675 3.7120023 -15.79043 15.546491 27.358864 4.438579 11.222808 -1.8373977 18.51543 16.97716 -2.0771835 -4.033727 3.9185197 9.108908 24.888506 -7.3126726 -6.0832863 22.548592 -17.455765 1.9184464 14.373301 4.476387 -21.864311 -0.45168024 -1.9806168 6.004811 20.552317 13.411497 17.120972 -8.33914 -11.978947 1.3747159 -17.638046 -4.3417764 6.9112554 -10.457144 30.776123 8.060066 -11.089916 -1.9621966 7.836715 7.8152733 12.0332 -8.197311 -0.155554 -2.0277596 14.516912 7.222429 6.278362 2.9742305 -8.3145075 1.6042598 -6.5430655 -4.3231864 6.8100533 -6.0440264 2.5522203 -6.182921 2.2565908 -5.7935224 12.662841 6.9164395 1.5285097 2.2710917 -6.0051947 6.8669896 0.6562245 -4.3298674 -3.4801822 -0.36844695 -1.7143062 -6.8768444 8.582303 15.0992985 7.67476 4.501422 -0.54184353 -4.2219763 7.359284 11.383709 3.6651773 1.8551719 -5.749339 5.0756073 -3.9663823 9.481 1.4173698 5.881029 6.3059587 -5.500835 -3.8980343 -14.204078 -4.1554723 5.8517947 -7.4966097 -13.425697 -6.546556 -5.3423443 5.8092027 -2.775213 -1.583904 7.1108727 1.5665435 0.9482416 -2.889079 -0.13107099 15.072703 -2.2322793 -6.2501106 -5.357126 0.68385834 -7.480228 -5.0448422 -3.6300762 10.438562 0.47202307 2.6808388 -5.8587627 -0.3047906 -2.639807 7.1054754 5.4019628 0.46887296 4.105897 4.9347324 12.040903 -1.3255013 -18.786497 -6.673993 -0.25714964 -6.0059967 -5.2584987 0.33172938 1.9352825 2.5557754 -4.5534987 5.008938 3.5939872 5.7464786 -1.0723219 1.3418523 6.128495 5.718617 -3.4988022 19.14946 11.363473 3.744208 -11.049299 3.6565888 5.3370495 5.072875 -8.812726 -3.6844902 -0.6796171 9.52618 -11.459031 -4.0856247 -8.163227 8.197014 -2.0360982 4.779052 -3.5535216 16.677542 -5.4585176 4.411065 -12.114152 -5.347392 0.68728834 4.0382714 5.911338	GDP-D-glucose(2-) is an NDP-alpha-D-glucose(2-) obtained by deprotonation of the diphosphate OH groups of GDP-D-glucose; major species at pH 7.3. It is a conjugate base of a GDP-D-glucose.
7020643	0.22647835 2.710197 -0.50216454 -1.4570779 -1.4648838 -3.0279784 -2.461477 2.56108 -1.5482392 1.7237514 3.9426098 -2.4444327 0.6329735 2.3211806 0.7774371 -2.8922896 1.7711428 0.09409617 -4.155973 1.8148087 -2.575726 -2.7348285 -1.7093637 -2.6661696 -1.211534 -0.78680927 0.6589837 3.1355646 -1.695487 -2.8522701 -1.1473857 -2.0392592 1.2459662 1.8830786 2.1899626 3.5621276 1.5797417 1.312715 0.6661986 2.2228072 -1.359499 0.23908952 0.57134515 -1.2178009 -0.1690976 0.85890496 3.3313317 -2.3156254 -1.3340956 0.36779565 4.622557 0.059366584 1.7751769 2.4785457 0.48712832 0.2135427 -1.9377816 -2.691653 -1.6437654 0.622892 0.025607381 -0.69700515 -1.0828813 0.32286996 -1.1451235 2.4760659 1.417264 1.0822101 0.82038015 -0.7250943 1.84329 0.27530092 -1.1162198 -0.41312763 -2.418873 -0.96408236 -3.2722995 2.1876094 2.3044915 3.1521316 -1.0128158 -3.51125 0.605095 0.014538124 0.29594427 -1.1396055 -1.3856261 0.6358611 1.7487178 -0.43501973 -1.4471374 -0.64492124 -0.02183105 0.9682634 -1.1226803 0.012336154 1.0952958 -0.88658494 -2.183359 -0.5723772 0.44607592 -2.5507677 -2.4712806 -1.8729998 -0.015858829 0.29458714 -0.06314544 -2.2201142 1.6252187 -0.53527766 -1.8614203 -0.641089 -2.369607 -0.57790625 2.3875835 -0.8772815 0.5519538 -0.06486696 1.5366025 2.5630229 2.2135236 -0.97289824 -1.2151998 -1.9692272 2.4308913 -3.4322746 3.2124848 2.270662 -0.54934627 0.10629916 1.8426659 0.7927026 -3.3077366 1.896838 2.5151014 1.6769024 0.1663483 -2.600614 2.5452933 2.6174839 0.6781763 -1.1564043 -0.48614097 2.644296 4.1344895 -2.5870018 0.020508736 2.2741778 -1.4010823 -1.4281882 2.3339064 -1.136978 -4.007651 -0.7653451 0.31932116 -0.4144481 1.6751652 -0.19642982 0.68503237 -1.7734857 -2.4308932 1.648689 -0.20019358 -1.4016163 3.5973654 -2.158112 3.8296025 2.1800218 -2.4902587 -0.9478579 0.06541975 1.3382163 2.4194384 -0.42465967 0.26791447 -0.42669106 2.2721496 0.82704663 -0.09707205 -0.51383203 2.7956073 -0.79137355 -3.3528247 -0.6002631 -0.29132903 -1.08997 -3.3855958 1.0776281 0.18527147 0.16779506 3.3741977 0.3743584 0.63566035 0.5719384 -2.6089718 -0.24791858 1.861157 -0.51540107 -0.517311 -0.62690824 -2.12714 -2.7853112 0.112580046 3.110116 0.013601467 0.3063112 1.6733333 -0.39347073 3.3438177 1.8993489 -1.26074 1.4832597 1.2091268 -0.3580078 1.8244874 -0.9835471 -0.85810494 0.04640845 0.011447579 -1.0972024 0.41301566 -1.2393981 -3.3044448 -0.57289326 -2.3598635 0.41945615 3.1759028 -1.1492895 -0.51446605 -1.6102221 0.7225961 3.469431 0.54452556 -0.61478114 -0.19119397 -0.95853555 -0.7136002 -1.1366582 -0.33010644 -0.5010913 0.9597824 -2.4339633 -2.1588483 -0.47071916 0.9606082 -1.220165 1.5588593 1.965489 -2.1806412 1.230165 1.8117841 2.297716 1.9191358 -0.287947 -1.5607468 -0.36444193 2.3584628 -2.171684 0.64627016 -3.1761653 0.5759757 -2.0738847 -1.2621982 0.09215906 -3.3368468 0.24094206 -0.54341847 1.3203595 1.576188 1.6905661 0.9285133 -0.48784864 2.0601366 3.9960313 3.095799 -1.1783311 3.0255973 2.1271555 -0.2403848 0.0693654 -4.5516667 -1.2849728 -2.4809034 2.4937744 2.0818286 -1.2326081 1.2468885 -0.41197565 1.8598061 0.8587263 2.3000956 0.8927946 2.575065 -0.622766 1.0341494 -1.173495 -0.27672967 -0.062232308 0.9656631 1.5365604	5-formyl-2-furoate is a furancarboxylate that is the conjugate base of 5-formyl-2-furoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a furancarboxylate and an aldehydic acid anion. It is a conjugate base of a 5-formyl-2-furoic acid.
25058081	-0.20961085 4.435631 -3.112299 -2.0159304 -0.8215329 -7.4259315 -7.891898 1.3308195 1.5808542 1.0647541 8.351108 -7.4153113 -3.0226488 13.838131 5.9819875 -0.058159918 10.093164 -0.027271956 -15.454128 6.960943 -5.2520328 -6.7885447 -1.5367347 -4.717939 -0.80232453 -0.5567837 -1.3705696 12.58254 -0.8622061 -2.8001997 1.1169666 -0.7983167 5.852489 5.809506 6.127038 2.7820044 1.3968152 2.251167 0.8877855 -3.0312288 -2.7408793 1.1756055 0.4704067 -7.919717 2.7524278 -4.335123 8.304787 -6.5525036 2.0365257 7.574997 6.808495 -1.0715089 5.3419037 4.0301495 0.2652643 4.7638464 -6.678297 -3.2651725 -6.3626857 -2.0620046 -0.27438578 -3.3966029 -2.2477388 5.4493213 -0.9850052 -0.6898972 1.9682189 5.4950047 0.75620896 3.8066182 1.0561533 -1.7928231 -1.9711992 0.3569463 -1.3133198 -5.3724184 -6.6267533 13.758054 9.67976 9.168206 -2.8753197 -5.777785 0.08030483 1.7333089 1.4614671 -3.1579561 -0.75218976 -4.690887 12.569276 -5.2027764 -0.84489006 -5.6762958 -1.1847354 0.9115586 0.57178384 3.4931717 0.07009619 1.334401 -3.0491147 -0.28506353 1.3486203 -9.929011 -10.265952 -1.4797046 7.213939 3.8969018 -0.64285195 -5.219376 0.85683405 -0.66954404 -5.811198 -0.37211537 -1.2848134 -0.73065805 9.369114 -6.4473023 0.06461694 -1.4419019 5.0484195 8.5855875 4.596852 0.8980842 -6.2564526 -3.0024436 8.848525 -9.243425 9.069114 3.733039 -7.433656 4.693636 3.540372 2.177336 -11.984937 7.0074344 13.891931 5.250369 0.79256195 -3.113733 3.8154795 11.214135 -2.7034066 -4.1540437 -2.1778705 6.9248238 9.3860445 -5.213176 -2.6366758 5.6579566 -8.464842 -0.61077833 6.9870257 -2.097632 -15.2787075 3.562951 -3.5340598 1.1125796 8.139976 1.9150844 0.88518095 -9.174714 -5.787608 1.3893223 -4.521067 -4.8504996 7.199792 -5.7471333 15.509771 7.1446886 -4.0803123 -5.3725348 -0.8891574 3.9304547 6.804076 -3.523905 -0.29400057 -1.3321006 2.8071105 1.2741196 -4.2463813 3.5307236 3.2768867 -0.68920416 -9.120859 -3.3437834 4.615523 -3.2425113 -5.3285522 3.2269576 1.0837152 1.3118367 5.6266975 0.50317484 1.393903 0.15571094 -6.4788756 -0.7904745 2.7738752 -4.9023404 -1.4187471 -0.1814456 3.656062 -8.494905 3.2958686 6.5335674 1.5115389 0.8735015 -1.2972388 -2.0524664 3.7775602 3.0642374 -3.81152 4.883202 -0.68410295 -1.2671863 3.5317519 2.2910335 0.35545292 2.6267724 -3.7633877 -2.6686852 3.8223944 -9.593271 -4.2883077 -1.1931405 -3.5732765 -4.0564466 5.592094 -5.8055353 3.31481 -3.6504436 3.8920763 6.28453 4.1424084 0.4542442 -3.7442281 0.26852384 -0.49150363 1.1431473 -1.9808227 -3.244014 -1.0910857 -9.128735 -6.5015235 0.6503562 1.5481093 -0.5811492 5.3747945 0.3446868 -3.6716557 -0.410711 1.8919052 5.5054007 5.3653054 0.76242006 -3.895088 0.33889264 4.800054 -8.324982 2.2288797 -6.266141 -3.2589438 -3.419377 -4.967856 4.252916 -7.7525063 -0.8132174 -1.506335 0.50100225 3.686535 6.77221 5.5487995 -5.2413588 0.15625143 9.835883 11.747735 -2.8203905 3.7647445 3.8614457 0.3847867 -2.647492 -12.58584 -7.8118973 -6.725078 7.4174404 4.169434 -7.207933 0.5059625 -2.416095 9.033138 1.4089335 -0.06883511 0.31895825 10.371457 -3.2757533 2.704191 -6.647185 2.0931013 -1.2283794 1.0881469 5.4967303	Chaetoxanthone C is a member of the class xanthones that is 9H-xanthen-9-one substituted by a chloro group at position 4, hydroxy groups at positions 1 and 3, a methoxy group at position 8 and a (2R,6R)-6-methyltetrahydropyran-2-yl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of xanthones, a member of phenols, an organochlorine compound and a member of pyrans.
126843441	-0.010417485 4.0077033 -1.9352716 -2.5540793 -3.2780497 -5.601244 -1.2217225 2.1702018 -2.991326 2.139999 3.676977 -5.4416246 2.0083375 -0.7421161 -0.8435588 -2.3752372 0.6166431 -0.16659784 -9.03119 3.8542664 -2.984626 -4.6936784 -1.6743066 -4.8680162 -3.4516308 0.7556065 1.530462 3.580426 -3.0264332 -5.623048 -0.7750125 -1.9172946 0.52017784 4.962991 4.208231 3.4228432 -1.3230677 3.4495769 1.6267327 4.2388616 -1.9016819 0.6760198 -0.7914074 -1.0759768 -5.361354 0.91013634 -0.083341 0.8659705 -3.4514377 2.35117 4.574728 2.0249872 0.395176 2.8717062 2.040572 0.820966 -0.066406645 0.7830641 0.6171935 -2.8052979 -0.07150249 -4.129654 2.6833148 5.7969117 -4.177839 3.833456 4.0040226 1.4391294 0.8684626 0.594672 2.946519 4.167389 -4.43606 -0.11472724 -3.3635771 -0.8106994 -3.565875 1.8064466 0.9674496 5.016488 -4.417925 -2.2796016 -0.42329535 5.5684576 2.0818565 -4.6642227 -1.5405265 1.7480869 4.604795 0.274339 -0.57285565 -1.2120597 -0.36568728 3.0334244 -1.0854416 2.013969 1.1677654 -2.225253 -3.4781387 0.57881856 3.162575 0.06898079 -3.154748 -3.5254521 -0.9439882 -0.8796506 -1.9800938 0.8469306 -1.3340724 1.3847333 -1.9968309 -1.7993008 -4.154692 -0.9985851 -0.51148945 -0.37115145 -0.07616746 3.7032008 2.1870883 4.2694025 1.0875125 -0.51663935 -2.122759 -1.3732077 1.3359274 -3.062167 5.9096723 6.142849 -2.2865865 0.4562392 4.7849584 -0.06455833 -3.7152667 2.475735 4.440592 -1.5873266 -1.2804056 -0.59488523 8.188055 -0.13464135 -0.5518648 0.73952913 0.921329 3.3470938 6.8528686 -7.0937657 -3.7030096 3.9140348 -1.9703451 0.3036112 0.26655495 -1.8412492 -4.4918337 2.0491416 1.7269377 1.6353511 3.9489684 4.000083 3.5048244 -0.96626407 -4.6639137 1.6669086 0.3661028 -2.4175422 0.8799821 -4.111279 7.1419945 3.4787517 -2.115006 -0.055911526 -1.5195459 4.1034746 2.3261447 0.23680402 -0.74007577 -0.13374306 8.440049 3.365707 -4.0469413 -5.533038 2.4570987 -2.2229311 -5.639953 0.21692628 3.414931 3.080694 -3.9356222 -0.36283106 3.0844605 2.4476647 5.404338 4.9077663 2.7351413 -3.4472458 -0.10220325 1.8768748 3.6020598 1.1328112 1.9660603 -1.4472198 -3.0964596 -0.048041087 1.2913967 1.7054095 0.34575713 -1.3324101 2.3580737 -1.0486472 4.317779 1.7026701 1.3679682 1.8988237 1.4662949 -0.5912273 4.058057 0.08204258 -3.2236867 -0.51101565 4.7402215 0.2576102 -0.88909614 2.8738189 -2.7178802 2.7560308 -7.119898 1.7501878 -3.2878313 1.7522904 -3.390926 3.970036 0.9926211 4.3513966 -2.5223067 -1.5087535 1.3692937 -0.029122315 1.3437816 -0.8281582 -2.5407016 -3.1376586 -0.08941767 -0.39003152 0.004163727 -0.49527863 0.09656286 -2.1303563 -1.4781 -1.3660587 -3.9351325 1.1357957 4.044358 1.9819448 -0.8441898 3.0407732 -1.2397064 0.28816858 4.233661 -2.892148 0.5438975 -0.15089548 0.1439209 -3.9848537 -0.97719574 -1.6136838 0.39693347 0.628713 5.136321 0.46322212 3.388813 -2.9716275 -1.6045918 0.013866335 1.2970184 3.8918207 3.5546188 1.0586565 -1.0967078 0.469575 -0.40904406 -2.3160682 -4.933994 0.4221583 -0.18688631 1.3102813 4.3525014 -0.47769883 0.1735948 0.5150264 2.6564584 1.1900179 6.011383 -1.666232 3.584472 -2.9712667 -0.957994 -4.006525 0.12644242 0.78158486 3.45531 2.3418725	(Z)-6-amino-2-hydroxy-4-(2-oxovinyl)hept-3-enedioic acid is an amino dicarboxylic acid that is (Z)-6-aminohept-3-enedioic acid carrying additional hydroxy and oxovinyl substituents at positions 2 and 4 respectively. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a ketene, a secondary allylic alcohol and an alanine derivative.
53323638	1.624588 3.9251904 -2.0986757 -1.0920014 -2.132233 -5.3749404 -1.9057896 0.7781983 0.66436464 2.3825417 0.094662726 -1.5609938 -0.9302293 1.5255698 0.7025712 0.10211941 3.2572358 -0.15126072 -4.058352 4.291834 -2.3727417 -3.8504808 -2.2868114 -3.407324 -2.2648933 0.6004315 0.53988093 2.4075043 -1.3132286 -2.251477 -0.16583273 0.6760665 2.0719101 4.9610524 4.356877 1.8246038 -0.9289454 1.58084 0.63270986 1.755967 -3.2801714 2.3929584 1.77596 0.080473036 -1.1830807 0.13164586 1.0991938 0.28779784 -2.1087651 2.5587115 2.5355587 -1.3034549 1.8853972 1.8848925 2.3438761 2.040629 -0.34276986 1.3557513 -0.7276046 -1.0086935 1.8337475 -2.492083 -0.7560522 3.54231 -3.9044437 -0.014425859 0.6806077 2.8863528 -0.7756063 0.05161488 0.9484931 3.624967 -3.7592986 -1.8839464 -0.21748315 -3.1640499 -4.004927 2.470391 2.5036635 2.6446245 -1.6020203 -3.0602126 -0.29633814 3.557293 2.1333501 -2.3942394 -0.6951403 0.13608201 3.0714161 -2.2150464 -0.32759735 -1.0131974 -1.633793 2.330008 -1.5400785 0.7504714 0.2898356 -1.4754834 -2.1452096 -1.9946983 1.9805564 -4.072584 -4.0361414 -1.6159886 4.156685 -0.021890387 -3.2434936 -0.64295685 -2.2531807 2.6141558 -1.1484268 -0.24212149 0.35390154 -1.4742723 3.2273934 -3.741306 1.0235031 2.323394 2.8043952 3.2372682 1.4683082 -0.29289883 -2.8350754 -1.326916 3.1819491 -2.7876194 6.380812 2.5180316 -3.2097754 1.454798 1.1685417 2.5453627 -5.130559 2.960727 6.818367 1.1185637 1.8215028 0.45281202 5.5973797 4.335046 -1.409843 -0.8098025 -0.4310958 2.2609806 3.5227282 -2.7070599 -3.998514 4.1053534 -2.5298972 2.1969805 1.460973 -0.4812596 -3.546889 -0.036742613 0.5272315 -1.0018907 6.3408785 1.5848663 3.101415 -2.946297 -5.5344496 -0.37486607 -2.5672145 -0.08687459 -1.395368 -3.5965204 7.761878 2.619362 -3.1260376 -1.0894082 -0.17279097 0.695866 2.8708453 0.2814572 -0.2801873 -0.035797805 2.982584 4.950243 -0.6068615 1.5555446 0.6012281 -1.7275643 -4.608277 0.48908085 1.7281212 -0.8881411 -1.4426916 -0.81547993 0.4628918 0.24809116 4.9280148 2.1677537 2.4994066 -0.8159913 -1.4115095 1.7895087 3.5272486 0.06795424 0.98003525 0.041189767 -0.0075284317 -0.8002217 1.3768514 4.1199145 -0.6320273 1.3039671 2.0931954 -0.6179476 1.6706613 3.2813601 1.6601045 2.0908368 0.23327 0.088862054 4.201094 2.0194066 -1.5414166 -2.3515978 1.0590247 -0.98126936 0.9070567 -2.1806068 -2.3755038 1.9272147 -2.977209 -2.5473824 -1.2872512 1.1025902 -0.5968313 -0.14815755 0.58529425 1.6289432 0.30299634 -0.108531535 0.32890934 1.8399208 1.8393027 0.6256695 -1.5425928 -1.793564 -0.74522716 -2.1339817 -3.1558063 1.3785495 -0.8660488 -2.8498132 1.3591478 0.8825497 -1.1250641 -2.5920496 3.872068 1.1272418 -1.6146656 1.0859532 0.67881733 2.0247602 3.844583 -3.9478164 0.5197053 -1.1718462 -2.4119325 -2.0194087 -2.1346965 0.71407646 -3.6177456 -1.5157015 2.202542 -0.0356645 2.3701074 0.097866036 -0.7458392 1.876482 1.7221594 3.9444954 3.392724 -0.14142847 -0.46281385 -1.7248802 -2.5817127 -1.0968772 -2.2169518 -0.78856206 2.5426428 0.26781237 1.0721351 -4.6450133 -1.7175429 -0.29883194 2.9889684 0.13507983 2.9841602 -3.8712797 4.4031997 -0.7303636 -1.48017 -5.5459723 1.5707172 -1.6645823 3.038944 2.3950305	(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. It derives from a dipicolinic acid. It is a conjugate acid of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-).
135527508	-1.326441 1.8842328 -1.8010435 -0.32258415 -0.77396035 -3.171091 -0.36011183 1.7218497 0.24595395 -0.25384185 0.5727798 -2.304433 1.0424526 2.6241088 1.5136807 -0.5830412 1.1325363 0.21954042 -3.9944642 2.8067915 -2.0139947 -2.240236 0.0832114 -3.247504 -0.28069407 -1.0112824 0.008077845 2.067068 -1.1193702 -1.8181288 -0.90150774 -0.7588573 2.2643979 2.875201 1.1728235 3.038988 0.68845356 0.81314325 0.873613 0.90794307 -0.46515092 1.6239843 0.40661103 -2.1533163 -0.8467652 -0.034921076 2.561832 -0.35185596 -0.5232988 1.5045822 2.600288 -0.36185354 0.35784125 1.9382576 -0.084318966 -0.65901065 -1.4983248 -2.0452309 -1.2033242 0.042276837 -0.84571177 -0.6124475 -0.059655644 1.4459516 -2.1131272 1.6032891 -0.13050833 1.728411 -0.4393285 0.777194 1.4816109 1.0501287 -1.2449145 -0.93886286 -1.4061842 -1.4869338 -2.5077305 2.131786 2.266288 2.9463556 0.20298497 -2.6364818 0.61118335 0.7657655 -0.28718042 -1.0687649 -0.5013089 0.29639775 1.7570288 -1.1562438 -0.8760031 -1.6201732 0.215103 1.3253953 0.58668464 0.8749315 0.29823703 -1.4353976 -2.7650397 -0.09964986 -0.3802045 -1.8487966 -2.9502182 -1.2639977 1.925572 -0.3943346 -0.046737738 -0.74556327 -0.5692797 0.5137927 -0.43006453 -1.0964359 -1.4677365 -1.1864873 2.1770558 -1.2956545 1.7763516 0.34662455 0.6762245 2.8218262 0.3405348 0.08307055 -3.0868235 -1.6851594 2.1142817 -1.2625962 2.6292121 1.8748767 -0.4383601 1.0750866 1.8899223 0.69645065 -4.109335 0.93742615 3.6341481 1.37775 -0.28852364 -1.5534137 3.3675306 2.923521 -0.483432 -0.93801993 -0.18497774 2.191733 4.2643533 -2.3917215 -1.3331515 1.6298026 -1.8288077 0.9891697 2.279459 -0.8706019 -5.4081674 0.27989334 -0.2306475 0.05976057 3.4618928 0.48613787 0.3288278 -2.8096898 -1.4100406 -0.054860085 -1.5482097 -0.49500978 1.752374 -3.0379066 4.968995 1.7872934 -2.061983 -0.96214545 -0.29510465 -0.43104497 2.6483402 -0.8269912 1.195391 -0.2351915 2.4592304 1.3073237 -0.8492247 0.84221417 2.4161813 -1.8419268 -2.6824768 -0.034113497 1.734049 -1.2017359 -2.7509012 0.8752693 -0.0290041 -0.14458999 3.6985385 0.45121527 0.5706631 -0.68818724 -2.423881 0.13188337 2.5763578 -0.82226205 -0.30088595 -1.0481524 -0.5981156 -2.782191 1.3320135 2.1594179 -0.22156893 0.6846209 1.4408786 -1.0471585 2.611329 1.9186543 0.040363625 2.6745596 0.35526842 0.26086724 3.833021 0.17077234 -1.3990544 0.6475718 0.8828331 -0.7052245 0.52824885 -2.252698 -3.0139494 -0.1492549 -3.5382218 -0.36165702 1.0505474 -0.18733093 0.3545998 -1.5875018 1.0318062 3.4492311 -0.3749769 -0.61449796 -0.9538879 -0.29743505 -0.2829687 0.5235793 -0.056629628 -0.44547093 0.9001817 -2.6399734 -1.8910906 0.5438575 -0.1775026 -2.3280191 1.6298916 0.0694874 -1.4034612 0.76740557 2.330113 1.2746675 0.79661024 0.7174172 -1.0763388 0.41680947 1.4917196 -2.6789603 0.66671777 -1.7200502 -0.69809186 -1.9265724 -2.7733176 0.90756696 -3.352455 -0.25935006 0.34529752 0.046334863 0.9872821 0.3109539 0.7078165 0.53899485 0.52546144 3.7143424 2.5834978 -1.2213461 1.0734978 1.5388824 -0.119847625 -0.9901031 -2.5751755 -1.559475 -0.6146977 1.7593167 1.7445884 -2.035034 0.5270844 0.097041085 1.7501094 -0.24299973 1.2525495 -0.92266285 2.8578277 -1.3557012 0.19226076 -1.7826481 0.63434565 -0.73976886 1.8424952 1.5241518	5-hydroxypyrrole-2-carboxylic acid is a pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of a 5-hydroxypyrrole-2-carboxylate.
71298169	-2.0944595 7.728008 3.6057596 -1.1061242 -0.62641954 -16.215855 0.58905214 -0.53943795 8.737158 2.6619966 -0.6992536 -4.524641 -8.294545 6.109612 3.1709263 -1.1828964 3.752286 -5.760529 -20.010443 9.142937 -5.242405 -11.387005 -8.673472 -4.5944147 -6.924436 2.82081 1.7804066 4.8140388 1.3764652 -4.408169 2.5991974 -2.452407 1.7492468 6.8464413 13.855492 0.28657207 -4.159521 7.920664 0.7222377 -0.061997935 -9.391743 2.0648997 -1.7083838 0.37494177 -2.7838311 -0.034757044 -1.0032892 6.1113954 -1.7370801 16.785946 5.2630653 -2.0106592 7.3358445 0.34787187 10.296773 0.76973695 -2.128386 8.097199 -2.7863657 -1.9425592 2.9191825 -6.6923256 1.604517 5.736587 -4.117406 -1.1883234 4.2952557 3.689121 -1.4582673 -5.6497808 0.39218673 4.5270967 -5.9632683 3.0221283 0.2623195 -4.531336 -11.455199 9.428591 -0.6366263 2.0205803 -6.723188 -5.6865444 -3.128925 1.9914796 4.4021187 -1.913242 8.207193 2.6341577 7.201564 -2.6032987 -0.34519696 -2.167447 -1.052246 1.311557 -0.32991654 -2.5863013 5.5667043 2.8531356 -0.42427832 -2.3940816 7.450693 -0.69363594 -10.646217 -1.2172574 8.184792 3.044574 -0.968755 4.373894 1.4378237 2.2313323 -5.3470535 3.754026 3.577565 -2.3631284 11.722186 -7.5292854 -5.0828695 3.8868713 8.382931 5.8423357 6.777408 3.152683 -10.62958 -2.9811237 3.99783 -14.13483 11.154236 7.3677955 -10.175321 5.44921 -0.13355403 3.336473 -8.875787 11.41558 17.31954 2.7582324 3.943076 -2.2755146 12.299169 9.658902 -6.809504 -0.08835426 4.0614204 3.805775 17.011015 -6.010512 -5.9131947 11.812321 -9.457029 1.613058 7.0385947 3.321282 -8.101237 2.8330216 -0.043174833 5.025026 14.978453 8.125977 14.241011 -3.904187 -12.854901 0.7632878 -6.135344 -0.8623006 4.522712 -1.5707287 22.043716 4.021027 -6.7015405 0.52820235 5.513584 8.3383045 6.207304 -2.8199978 -2.9827406 1.9286832 10.524433 10.14338 -2.8951387 -0.8679925 -8.828288 0.5394094 -8.54812 0.4705578 1.495494 -2.9732914 3.8956788 -5.9014325 3.5985544 -0.106879875 5.2045937 4.95888 1.4091352 5.478129 0.85534215 6.4696417 2.459351 1.5388964 1.6328382 1.1782093 1.883709 -0.16377488 4.949865 9.977809 5.222973 -1.012084 -2.2412028 -0.6350133 -0.15862893 5.9386554 3.1985297 -1.1560595 -6.2334642 -2.391602 -4.281066 6.1928067 -1.6845622 0.93106073 4.561361 -5.583316 -1.5467148 -1.8499393 0.39655495 8.853405 -4.4516187 -8.2169695 -7.110979 2.621276 2.9963005 3.1919472 0.8493335 2.2365272 2.5993605 1.8876714 -1.0435656 -0.5432924 8.881796 0.46336728 -10.83592 -5.427148 -3.492003 -2.3872938 -1.3325558 -1.0727236 8.701874 2.1677516 0.2896936 -5.3089204 -2.1424208 -1.3109629 3.7329867 3.096048 -5.3077707 5.1426697 6.190838 5.7353444 0.5375297 -11.779181 -5.453042 3.8145454 -5.894504 -4.850186 3.05982 0.25466865 1.7586235 -3.1409044 6.1574755 2.9063225 7.3479104 -1.6162703 1.1775008 0.9342031 -1.41921 -0.33477992 12.68403 13.08898 -0.7292535 -5.678658 5.1470866 4.750946 0.94607186 -1.9559898 1.6963226 0.27751863 8.719596 -6.633051 -6.119001 -2.7586672 9.984626 3.0776455 2.660816 -4.9099913 14.534786 -2.3449152 2.6057446 -12.022306 -1.9590764 -3.7693586 6.583301 3.426448	Alpha-D-Galf-(1->2)-D-Galp is a glycosylgalactose consisting of alpha-D-galactofuranose and D-galactopyranose joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-galactofuranose and a D-galactopyranose.
169853	-5.119434 10.37254 -5.0597887 -7.5812545 2.4188907 -27.181818 -8.948536 3.3910182 1.1476965 5.445007 16.92126 -20.057219 1.1729057 30.46082 22.247375 6.5697722 18.502243 -1.0798917 -35.772614 15.211036 -9.453169 -21.811523 0.76534474 -16.991407 2.5655892 3.2732372 3.4808474 25.68816 -2.6593065 -1.7409266 2.987746 -6.051996 14.163458 15.206298 7.560405 3.613291 3.485814 6.575853 -0.11275391 -10.692532 -11.482166 4.021897 -0.3245424 -17.528671 7.3442297 -10.251236 20.631483 -10.7068815 6.8154354 28.635233 16.897623 -1.6789261 12.2994375 6.961765 0.77568793 10.831747 -24.855057 -3.9295793 -7.269429 -5.01929 -6.6881757 -9.885498 -6.3465953 8.446407 -0.89643306 -10.410638 6.964436 9.529669 -5.493702 8.659508 10.216243 -1.7951595 -1.7496244 3.5293086 -2.5618753 -17.295645 -22.8201 31.801609 23.88409 14.757382 4.713736 -12.3063135 -1.8176249 -3.1802592 4.5565686 -7.7821946 -0.23848906 -10.653374 29.26807 -10.951178 0.16123606 -17.695414 -3.1188726 0.9077418 3.2068906 5.712378 6.8271217 5.7706385 -14.005472 -3.2860975 9.017096 -24.23662 -26.611414 -3.1657171 22.078955 6.1872363 -5.627927 -7.8341017 7.7723703 -8.68441 -14.386008 -2.511724 -1.7442323 -1.8116317 26.52709 -17.767359 1.5426403 -6.586537 9.550324 20.020601 13.607158 2.5021389 -18.100492 -8.691027 23.513712 -24.490868 15.99006 15.751345 -19.056797 10.052505 2.3882582 5.1097646 -25.130331 -1.1264509 35.284237 19.434057 -2.9951508 -10.493287 14.234247 23.002962 -11.067065 -4.9292836 -1.039372 12.973923 31.076159 -19.747719 -5.515604 4.934098 -23.86269 5.164143 23.873922 -6.5704 -42.343773 10.296108 -10.289209 9.0292 25.385752 4.25368 -2.1131337 -23.573381 -13.800305 2.4117317 -1.345616 -9.90972 19.044386 -6.6723866 39.715923 13.917124 -9.584502 -18.679237 -4.084756 8.998327 21.74923 -6.67894 3.532939 -2.5761793 9.409893 6.441603 -9.727278 16.34605 6.1964884 -5.9688506 -31.288055 -11.851422 10.477576 -9.548707 -9.572753 0.37010863 0.25223783 6.4549737 10.493011 0.63534474 3.5548458 5.0413933 -21.616276 2.8235993 13.901969 -9.075162 -3.5115292 -2.3787453 10.642978 -24.297401 10.019318 13.089249 -0.15395203 -6.085833 -5.921052 -7.015248 13.707477 8.567352 -1.8005228 15.329117 -3.5195494 -9.270565 5.471785 5.5326056 -1.4043202 9.8612585 0.077841416 -14.213175 9.458157 -25.028765 -11.933339 1.351418 -16.636173 -12.574117 10.180589 -6.339294 3.8871849 -11.547157 19.076925 20.838465 10.293016 -0.8402758 -12.653561 -0.73638254 -6.209437 4.525779 -3.6107888 -14.454038 -0.53509325 -18.533 -16.486534 1.0990692 10.042394 -3.2396932 1.7374212 -3.9523563 -3.1879606 2.151055 5.995781 24.217169 2.0537765 10.952415 -5.4618144 2.312491 6.7003865 -24.9458 -1.9863187 -7.8589754 -4.9514513 -14.87944 -11.060961 6.553117 -22.925755 0.53106236 2.9931848 4.1677833 5.3075495 15.184214 9.246359 -9.109354 -2.050163 27.16707 24.09699 -2.4954603 12.777067 13.62995 9.123915 1.0967841 -27.766201 -16.604454 -12.432752 15.659951 19.983036 -20.955935 2.3904529 -4.334754 24.224983 6.5581765 -1.5846558 -2.2983859 24.341038 -1.4936932 5.0952206 -19.496643 13.110481 -15.574041 10.1350155 10.854859	Procyanidin C1 is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin.
5282349	2.4777172 2.406418 -3.8995903 -7.765342 -5.5302024 -1.8272921 -3.7647226 4.7222486 -1.0096564 5.4620395 8.23096 -7.891684 5.53363 11.190314 6.075864 -5.340087 9.376358 -0.056530014 -13.284265 -3.3876667 -0.5047046 -7.704667 -3.0839844 -7.824282 -3.162417 -0.34492975 1.4630328 18.926666 -4.702662 -6.5821342 0.34954613 -0.92000675 3.8577852 5.3316674 8.734969 6.1502 0.020748585 5.676209 0.3399672 -2.108547 3.584765 -2.2893062 2.996375 -11.945632 -4.0537777 0.72743183 3.6554909 -1.2383211 2.038145 7.389238 6.247662 -4.8565235 7.576507 8.969164 2.8772588 1.6086973 -4.3934617 -2.5612123 -0.97438806 -4.97168 4.8681026 -7.038175 -1.1928706 10.527737 -3.6273117 0.46478972 2.674636 0.8940594 4.4757113 0.3017025 4.213813 1.2260841 -9.198758 -0.49362892 -1.134167 -2.310584 -5.349191 7.906796 8.930041 1.0868223 -3.6933632 -1.1282479 -1.866571 6.0596414 2.4909403 -2.553791 0.63739526 -5.5384917 10.64233 -4.651758 -1.3088808 0.27744898 5.671679 -0.39097285 0.5262488 3.2032862 3.934509 2.740967 -0.24110429 -1.0827711 2.3081615 -9.115832 -8.724092 -2.9995162 -1.4100972 5.628596 -1.4403948 -5.064106 4.730428 2.7519584 -5.0370708 3.39543 -8.113669 -3.234769 1.1660818 -5.3915367 -1.7494277 0.7246028 5.1993294 13.585077 8.0418415 2.9200702 5.3612976 1.2489941 5.8932548 -16.279156 10.1607275 6.036554 -3.546275 9.708897 5.458933 -1.2841556 -12.233847 3.2573402 11.747195 1.7724904 -1.3489952 3.955388 16.579857 12.159776 -8.649224 -1.3584393 -3.7207713 7.3306026 5.6333804 -20.421711 -5.0772386 2.978253 -12.658265 1.1537511 -4.188718 -2.7609408 -18.50117 6.7571545 2.4590971 -1.8450097 6.105537 9.6399765 11.658779 -8.646889 -11.340514 3.6316946 -2.8113813 -10.333463 2.261035 -0.22579928 4.2426815 11.318272 -6.1941957 -0.20425248 2.0558605 9.847641 0.6141313 2.5253444 -5.4413333 -3.8504899 7.596594 8.577097 -6.1122904 -2.542199 1.5957575 0.44701913 -10.148475 -2.3282812 7.799493 1.4923041 -8.775783 3.3889754 0.7709985 3.8991058 4.313405 10.204423 3.0992422 -3.7966928 0.32316187 -0.71217996 7.036007 -2.3759866 2.5152106 3.122472 0.63685435 -1.2659768 5.3697896 6.199924 -2.9453273 -1.1041219 2.6765535 -5.1077566 4.2378345 1.612946 -6.245326 5.82314 0.2752452 -9.342678 5.1151013 -2.7363398 3.1581886 0.11999368 5.4078074 -1.2205073 2.5061488 2.6541564 -8.95871 2.871542 -10.9107685 1.8285264 1.0036025 0.102835596 1.5130292 0.13354874 3.996262 5.8997707 -0.21303841 -7.338428 2.9138162 1.7443775 2.5388012 -3.0934453 -3.7756755 -8.868694 -1.3895519 0.87459385 -3.5826833 -1.6954539 -3.5909543 1.9145598 2.1936266 1.715488 -5.3311906 4.728638 2.171135 2.773668 2.5156991 0.74053794 -0.25354582 -1.8322334 6.770211 -5.8190527 -1.1609658 -5.9382653 -2.71234 -8.724656 -5.8365426 2.3988135 -5.125012 5.2448726 2.852358 1.8838328 3.75155 0.09267727 -1.7213264 -3.9363465 3.0477264 9.702404 3.022686 1.0683453 0.9407159 6.1484017 2.6220927 -2.6989613 -15.388039 4.1146107 -7.6969213 1.7769201 6.848229 -4.3531456 -2.9373221 -0.18161622 12.4174385 6.5445604 7.2025046 3.4296005 8.956061 0.6426782 -1.4598825 -9.943411 3.4903474 2.000843 1.9412512 3.6172347	Gamma-tocotrienol is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a tocotrienol and a vitamin E.
3002219	1.7466199 14.266792 -4.340556 -8.598426 -11.382723 -20.409445 -12.063851 1.8228766 7.7893505 10.729744 13.193449 -4.1000495 -0.6421269 13.119369 5.760382 -5.155481 17.277628 -2.1412902 -27.997213 8.27629 -0.90161586 -19.805164 -13.249418 -2.4936879 -11.855912 -8.842162 0.8085358 23.141697 1.5967462 -15.344916 3.9881434 -7.6297517 -2.1578567 9.651993 17.387426 1.2694827 1.9751016 14.130241 2.2136447 -3.7235775 -7.8865643 18.541752 10.507032 -14.56711 -5.4105897 -14.258849 3.784014 1.1270146 -1.3465018 14.957051 20.164928 -8.694553 10.628888 5.9593577 9.001462 4.0750194 -10.836421 1.2944189 -9.995323 0.5178342 8.786095 -6.6872225 -3.1036854 21.288273 -13.037199 7.117673 11.740694 2.193113 7.0498147 1.6389415 -6.9311986 7.2486634 -16.532787 3.767002 1.5996886 -1.9045889 -22.673962 20.910467 8.257526 17.82021 -10.057734 -4.7060966 1.8735526 13.985869 -0.3386013 -11.730118 7.844609 -7.9663134 24.925993 -7.484776 -2.3413017 -4.710488 -5.2216253 6.4747396 -8.220027 2.9027417 9.539578 4.333568 -5.7436085 -9.708338 3.4410694 -15.649828 -17.078438 -5.7906976 9.083518 6.18776 -3.3989801 -21.580828 -3.1638727 11.492535 -6.748979 -1.2916338 -4.9794803 -6.023168 22.414988 -10.057878 2.1576924 8.577875 10.578626 14.983725 1.2197933 0.75693077 -5.0896297 -3.91278 16.320223 -27.427895 24.414427 13.692872 -1.6358066 17.18768 9.109933 6.460613 -25.174284 18.38843 27.743116 10.116972 0.51503557 -2.970274 19.670284 22.46519 -5.1378803 -3.9956505 -7.3232865 6.23784 17.39948 -22.973412 -7.8220005 11.180238 -17.295546 -3.2956388 5.3245287 -0.65175784 -26.590105 7.8521285 6.5535336 -1.9788868 15.60079 7.7797832 18.484991 -16.84607 -19.825392 3.0618582 -9.127338 -9.819388 -3.0803263 -4.6626015 33.78132 16.608437 -25.93944 -4.3322253 8.274873 15.815819 9.408688 8.994078 -7.0104423 -9.077703 10.256535 18.847202 -9.5134945 -2.0944717 0.9497053 0.5130689 -22.401966 -0.6768006 2.2228994 -1.9364725 -15.548582 9.291755 0.6746561 0.47807032 16.666948 6.357039 4.708576 -2.162029 5.505141 -5.282565 19.924843 0.334332 0.6197556 7.7098308 -2.5252264 -9.79524 4.6877613 21.167286 5.1226096 5.785651 11.541005 1.6874857 12.848761 13.1986685 1.5867047 -1.1460245 -1.4182862 -12.324369 4.7508087 10.289038 -1.9339662 -0.19346552 5.63983 5.5463266 5.0055704 -9.288693 -13.532953 4.076404 -10.056786 -4.5615764 0.44098073 5.24073 6.857942 5.379417 7.788638 10.866022 4.3276863 -3.5880234 -1.4506544 7.17144 3.0146384 -1.0000365 -11.462226 -11.05744 -4.0858626 0.06519619 -12.035004 2.1270633 -2.1086965 -9.940486 3.238658 3.0596788 -11.487667 -8.141993 8.470061 8.0577545 -2.8037872 -0.057519287 -4.062859 8.0213995 1.7869688 -9.664431 3.3041124 0.0027870312 -8.924397 -4.9176383 -5.4405856 -2.2078404 -11.867248 -3.8947477 -6.6765265 4.4989448 8.223551 -0.64909744 2.3953984 -9.591829 3.4040542 20.738844 18.071096 -5.018027 -2.377702 1.6009939 -2.568116 -0.70808244 -23.863134 -8.464529 -6.403404 13.766761 4.8056746 -11.196498 -2.3438432 -6.9240556 14.737617 3.7754753 12.648727 -2.522266 26.03284 -1.810197 -0.7926543 -27.082024 2.4695396 -5.377595 4.476884 16.04864	Wilforine is an organic heteropentacyclic compound and pyridine alkaloid with formula C43H49NO18 originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite and a phytogenic insecticide. It is an organic heteropentacyclic compound, an acetate ester, a benzoate ester, a macrocyclic lactone, a dihydroagarofuran sesquiterpenoid and a pyridine alkaloid.
14803267	0.5194787 9.837285 -3.894521 0.0065967953 2.4369493 -10.853735 -8.586153 5.227432 5.2735972 5.8441453 6.806529 -9.38582 -4.58125 13.818297 6.446083 -3.3037903 2.5028672 -1.7642643 -18.134266 5.8535213 -6.5450783 -6.1250606 -15.195384 -2.6069138 -7.448665 2.9170737 -3.493954 4.888402 5.031004 -9.29658 6.7363863 0.23667863 2.5373666 7.2619944 14.200178 -1.958813 1.1795034 7.5362206 2.8272543 -7.9402256 -7.4196362 0.6035967 0.5914022 -0.6491277 -5.7160916 -1.014673 4.6882734 -1.6755002 -1.1777931 5.7926044 9.41241 -6.5020494 7.3478107 5.4062586 7.040912 -0.954911 -1.8619643 -0.7020518 -6.186855 -2.63873 1.3326192 -4.8175893 2.289791 8.209226 -6.2452173 -1.527951 2.90013 2.7048182 -0.7533608 -2.1041596 -0.31905082 -1.7853453 -4.698594 0.74549997 -0.36403394 2.452756 -5.9260564 4.979996 4.757717 2.4463818 -3.578548 -4.5143976 3.2300487 6.092394 -1.7441998 -0.42182624 8.383865 -0.40245974 3.6512055 -5.801535 -0.6127935 -3.0016165 1.4476563 -3.8613868 -5.3537016 -1.8041154 2.7113743 -2.2401 1.094919 -3.1660805 2.2706752 -0.86045265 -8.899908 0.53726715 7.803384 2.565793 4.046256 1.4818703 -0.036004588 4.019304 -5.7719684 1.2935804 -0.90473014 -5.3638997 11.879978 -4.2801533 -1.9870261 3.2444153 11.577946 7.664554 8.585248 0.055025104 -11.28707 -0.8234415 8.750489 -11.163776 14.780086 5.2811356 -3.5753975 6.8484397 0.18457402 3.362474 -11.016355 8.098019 16.347397 2.4179485 6.3098073 -2.6910114 9.807812 9.548313 3.4776592 -3.06799 6.710796 6.4136662 7.286243 -0.6908032 -2.2431436 11.35474 -13.0786 -1.9520843 6.8646507 -0.73944235 -12.017169 1.197881 -0.039469495 -2.403168 8.973488 4.8992906 6.4983225 -5.639358 -4.8867717 -1.3181536 -10.773254 -0.9725058 3.2744594 -6.95804 17.52902 6.377275 -4.5121903 -1.9022622 2.200879 -1.5461566 8.446105 -4.3375683 1.8767767 -1.8159313 3.7894666 -0.1592639 0.82559776 5.4580803 -3.936096 0.28908902 -2.657737 -2.6672926 5.5138545 -2.9290483 -0.21467888 -2.605683 0.5207611 -5.425287 10.129534 -2.291249 -2.9826975 1.5866302 -2.6768377 1.39834 -2.4200504 -4.560603 2.2550898 0.6271559 5.445168 -1.8375142 2.423787 7.6236305 4.672337 0.86618334 3.3081908 -5.7305017 4.436813 3.8509767 2.5412993 2.782158 1.0409648 3.530947 0.15205234 8.195062 4.347696 6.047354 -0.13591887 -4.098701 -0.11488271 -15.694247 -4.243579 1.4006509 -2.4253972 -5.883614 -1.666801 -6.214239 2.4529338 -3.5744014 -1.103428 2.5356796 1.3598132 3.8772278 0.5852003 1.9329739 2.7009652 1.1429044 -2.937681 -2.89918 1.2596476 -8.678245 -8.224445 0.32357457 2.3484063 -0.4339459 4.491261 -2.951407 -5.242577 -5.2973623 9.445952 3.4635708 5.3415112 5.1943803 2.7594066 5.899457 1.9449867 -11.2919 -5.745949 -3.984863 -4.231839 -1.2818224 -1.4041835 3.5860019 -3.2729533 -2.6329422 1.143735 1.3024079 4.2840486 4.067821 0.1281814 1.1362002 4.1931324 2.265661 14.47782 -0.28543907 4.8851023 0.65490204 -1.9228356 1.9443492 -1.091397 -5.023546 0.20874928 3.2461104 3.120087 -7.0500817 -5.454958 -7.671618 3.2183669 -1.3731618 3.0520742 -0.9028474 9.619625 -4.312033 2.191079 -8.6374855 0.63789964 -0.39409637 2.4210277 0.43529373	6-(dimethylamino)-cPuMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a tertiary amino compound. It derives from a hydride of a 3',5'-cyclic AMP.
3410	-3.7059069 5.5165024 -1.0047134 -6.0300255 1.5234576 -6.608905 -5.8830585 3.0473297 -6.9416037 2.2154403 10.831051 -8.508419 2.3650465 8.301844 5.2073345 -1.0095112 1.464095 -0.3962021 -12.197875 5.6928453 -7.2385964 -5.710503 -0.73873246 -7.676877 -1.2935196 0.42437643 1.660132 9.35372 -3.170028 -4.557189 1.3131249 -3.4830048 1.962179 4.549138 2.3642318 7.742387 1.8325893 3.3850024 -1.0232649 1.4493605 -3.3389904 -0.17256708 -0.50756866 -5.384599 -1.1095424 -3.8133366 8.457806 -3.8027585 -0.46918344 8.525339 7.8722906 1.7791036 3.4539354 1.9920652 0.20720547 0.026300497 -1.6022167 -1.6454425 -4.0292053 -1.2444096 -2.8721008 -1.5448308 1.1370062 3.539984 -0.9456921 1.7418417 1.9714855 0.13891903 -0.28584337 1.5924478 1.5721136 3.4933968 -3.517256 2.9766848 -4.413395 -0.2896918 -5.7864537 7.1055484 6.0581727 9.421875 -2.0753143 -3.68185 1.0384431 0.46005765 1.2181966 -4.0057697 0.1487967 -2.3410664 10.570907 -1.708535 -2.9346528 -5.4938498 -0.09383194 2.3972785 2.0432124 2.6563044 0.60600346 0.69042736 -6.088446 1.3792803 1.8033534 -4.1746964 -7.022965 -4.354802 3.7818463 0.34417892 -1.6818382 -4.5559425 1.5902859 2.005101 -6.1786256 -7.045546 -7.283163 -1.1031282 5.6428638 -4.0370364 3.6345716 2.8997486 -0.0063976166 5.450364 2.8281107 -0.041154165 -5.1642704 -1.1888874 7.702417 -8.507986 6.994127 7.1016455 -3.7483864 0.85952324 6.8888617 0.87824506 -8.7687 3.5426977 5.312223 1.6257991 -4.82351 -5.332322 6.0157394 3.776127 -3.364392 -1.9390497 -1.2912399 4.799782 10.292074 -10.615713 -1.0560387 2.8020186 -7.8192625 1.8988085 8.2930355 -3.8683064 -12.952233 3.9562511 -1.8254888 0.7333734 5.741409 1.4717871 1.7669952 -8.027586 -3.8472471 -0.06727127 -3.2183444 -5.0330667 8.977278 -2.1413167 10.17291 5.775311 -2.7436929 -4.4982543 -1.3738197 2.560707 5.591567 -2.145545 1.1614865 -4.0577245 7.0081553 1.2877537 -8.551477 -4.268051 6.495687 -1.6642991 -6.356414 -0.11905455 4.8252406 0.18687508 -5.485121 2.5271578 -0.3031007 1.6034657 5.774272 0.30361122 0.4688112 -2.74074 -4.6961007 -0.38872123 3.0534177 -0.07414976 1.0813457 -1.1653787 -0.27415442 -8.183171 3.4588146 3.7565827 0.6275521 -0.4788241 -1.4911534 -0.140912 6.159158 2.32512 -1.3082287 5.2827606 1.7247964 0.007292345 1.9513537 2.0199974 -3.5415835 4.666342 0.45604935 -3.7017832 3.1127245 -6.1504374 -6.9352713 -0.49319017 -8.70377 1.6186405 6.215164 -1.1454047 -1.532921 -0.7270646 0.99798 9.4226465 -0.46255594 -4.2080483 -0.5504041 -0.78211445 -1.1241903 -0.44483432 -0.02889641 -0.7061891 0.4241088 -2.2660773 0.09815194 -2.710866 3.080423 -0.9376184 -0.07584831 -0.9528821 -4.7621007 4.410135 1.697261 6.995974 5.7365947 1.9310576 -5.9223604 -2.100244 4.599758 -4.9229937 1.5904026 -2.9810972 -0.48991013 -4.186716 -4.7320495 1.4457803 -5.2218723 1.420427 1.8374696 2.3397722 3.9860764 3.7607188 2.342047 -3.9064896 -1.346863 6.098659 11.350648 -4.0406027 4.715945 5.4319134 3.4649472 0.86725074 -9.973383 -7.2365913 -6.3317137 8.7228 9.109414 -2.7672806 3.3135345 0.9904177 7.094022 -0.16051465 2.9089584 0.5116869 7.539073 -5.2697325 -0.039031077 -6.0236335 -0.11333173 1.0163637 1.2245388 4.339183	N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide is a phenylethanoloamine having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent. It is a member of phenols, a member of formamides, a secondary amino compound, a secondary alcohol and a member of phenylethanolamines.
2033	3.5054533 6.749349 1.2155565 -6.0370345 -1.1415396 -4.663475 -5.4887586 2.293964 -9.759676 7.0186796 11.413539 -6.9674993 4.610692 0.48414165 1.0937511 -3.8898203 4.549288 6.501522 -11.084715 1.5272775 -0.9175248 -1.4903429 1.2416174 -10.640858 -4.378897 5.958064 1.610683 11.303324 -5.5325236 -6.2514358 -0.08488261 -5.536883 -2.9316812 5.125753 12.294925 7.910874 -1.282382 11.057308 -0.44578862 6.712992 1.460569 -9.893835 -1.7858795 -1.8239598 -9.455489 2.9896514 -0.6547294 2.1757827 -2.6442757 4.7170954 8.12292 5.9899936 7.6932034 6.9491453 2.5748792 -6.525429 -1.1707299 0.26172072 1.1046729 -4.5948267 0.23416787 -10.683826 -0.6757431 13.474552 3.8052156 1.2705832 1.3090413 -0.7843276 5.010998 -9.161357 3.993784 -2.465698 -4.4222164 2.4992466 -1.1570845 2.9545121 -2.4299881 8.477376 4.3622146 2.1093383 -4.6006985 0.22141556 2.6733866 11.291127 2.1459515 -0.88050336 -1.2845504 0.30292544 11.169987 -8.8804035 2.3704839 4.498725 8.705607 -2.7237666 -1.6389207 -1.360744 -0.51316 0.4768973 2.8840299 4.92857 4.2484126 1.9938599 -5.8594713 -1.2393863 -8.697288 6.704119 -0.31432706 1.2596651 5.002426 7.9662285 -4.8365226 2.8350587 -11.330838 -5.0314736 -1.4820079 1.7274232 -6.644521 7.833966 6.7034583 10.045433 14.110458 1.4316833 2.28333 0.48988307 8.534837 -18.70842 8.677232 13.416896 -4.377423 10.26682 10.845541 -8.422136 -4.4851456 2.6146758 8.251459 -4.399751 4.0620065 0.7210256 12.868731 3.804275 -4.116819 0.6795383 2.823961 4.810489 9.4498205 -16.350004 -5.015746 10.569692 -8.590263 -0.43115568 -0.54204905 -2.2340236 -10.323749 2.7639794 -3.1665528 2.3308702 1.3027266 9.37014 15.337149 -2.9444008 -11.784707 5.646676 -2.1969447 -5.711713 9.630489 1.1187512 3.09397 11.035719 -3.9846654 6.5011086 1.3550026 7.5341787 -0.5100274 3.646302 -0.6813366 2.2934966 12.906274 3.2313607 -8.793761 -6.815481 0.74934924 2.324232 -4.7121415 0.4859665 8.524077 3.3726587 -4.134613 -1.6135036 4.7916956 7.856891 2.1715555 11.760829 0.19138199 -1.9001263 2.205702 5.4445534 5.9894314 5.303325 6.6894107 2.6537962 -2.0863912 1.7385552 2.5015507 0.62089264 2.9358041 -6.3065176 1.0628101 -4.1556478 2.5651326 -1.9845653 -4.552311 2.8636436 7.6056986 -10.752695 4.659518 -4.461689 -0.69977266 -7.096995 7.361572 -4.7836723 -4.5844088 10.408568 -6.893986 4.6656284 -17.809414 5.3151402 -8.04663 -1.2930712 -5.562565 6.0295415 4.5662446 1.5675807 -2.1745694 -5.5454617 2.2469673 0.67158985 11.145195 -2.3736548 -8.041726 -5.033999 -2.7778673 -1.8356159 2.0524042 -1.7677863 0.07525515 4.385484 -0.9370172 -0.13105921 -4.913885 12.390289 9.211946 0.64936185 -1.8851806 2.193117 4.220387 -5.60571 10.154487 -4.019021 -9.358832 -6.308359 4.4110007 -5.541747 -3.9958456 -4.3293386 2.821308 1.944939 6.3141646 -5.737688 8.875345 -2.864341 -5.9162154 -2.5401018 0.54301596 3.0840318 -2.4357653 13.378133 -2.0523856 0.888354 7.9690313 -5.5562954 -7.816299 5.555623 -3.310645 0.749257 7.8153124 7.8313856 1.7822039 -4.69155 7.418207 8.043306 6.041065 1.4965945 5.5906568 -0.8675652 4.507301 -2.4724932 3.8815672 0.75356215 1.8251516 2.7943532	7,10,13,16-docosatetraenoic acid is a docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has a role as a mouse metabolite.
448696	0.77836865 4.546407 -0.4583555 0.42143506 0.121888846 -3.423941 0.78675133 2.8212023 -0.012399495 2.9821548 3.7340171 -1.699804 0.36867693 2.6169765 0.4905741 -0.8534363 2.3552976 0.9367514 -5.2919674 2.784057 -1.7179983 -2.8482828 -3.151258 -0.86370105 -3.2375984 0.254205 -0.02550492 2.9772277 -0.95684046 -1.3004997 -0.9283192 0.27849245 0.5932917 1.4797516 4.2601204 2.2281697 1.2240596 2.4136136 -0.5214447 -0.63286173 -1.2050681 0.3124653 -1.0292028 -1.8495512 -3.2411242 1.4236945 2.3448353 -0.8000063 -1.0867885 0.13962239 3.107112 -0.61904436 1.9223807 1.4026664 2.4656432 -0.87326497 -1.5660398 -0.6462974 -2.2092924 -1.7475477 0.49007672 -1.3680859 1.9926304 3.8459203 -1.1562622 1.2042785 0.31797647 -0.089316346 2.9444163 -0.9006223 0.49037808 2.316014 -3.2135885 1.6940868 0.3554119 0.8346065 -2.9476573 1.9298143 0.26616937 0.92174065 -1.0035322 -1.6478007 -0.32839665 -0.23986372 -1.3501267 -0.15785895 2.2666118 0.3466133 2.216788 -1.0835857 -0.8092538 0.63746595 1.8127298 0.011679217 -1.5524074 0.22017786 3.1550987 -1.4784149 1.9312418 -0.55898935 2.6928458 1.4810551 -2.8206224 -1.5760958 -1.4485615 -0.98561823 0.2931871 -0.57292664 2.0565324 2.3414106 -2.9037473 -1.5247856 -1.9494691 -0.114772305 1.3899059 -0.21609153 -0.77158946 -0.13203461 0.7194332 1.6102751 2.6174247 0.82043934 -4.0040827 0.059924185 1.2530191 -3.2787032 3.715483 2.7112648 -0.89563483 2.3682208 1.8361139 0.74967664 -2.9847696 2.3412592 3.680103 -0.49987805 3.2023213 -0.3031587 4.1613817 2.364347 0.11484711 0.12990996 -0.56739646 2.173937 3.4837632 -3.2898376 -0.55696297 4.2585998 -3.3073857 1.2049594 2.638821 0.3501315 -4.523716 -0.5392957 -0.12804055 1.6322397 3.478959 3.1191976 3.887997 -1.8270528 -2.6167152 1.5489023 -3.1935961 -0.50249726 1.2415805 -1.5904762 3.583788 1.0593983 -2.3673148 -0.54045945 1.9080923 3.027182 1.5445671 -1.1875005 -1.1404849 -1.1008065 4.1699815 0.6420656 1.010654 -0.26293334 -0.41998184 -0.6550299 -1.7328886 -0.30205286 2.332345 0.013627708 1.2085296 -1.1294245 0.08593914 -1.2241676 1.5085509 3.1781647 2.0144675 -1.1485544 -0.6279115 2.1799796 2.1280813 -0.26665276 -1.893838 -0.04769394 -3.0187929 -1.4078526 3.0880432 1.8780836 1.7654705 1.5170325 -0.19000404 0.6751813 1.576009 2.5329733 0.32104793 0.67877465 -0.03677371 -1.3174331 0.08032099 -0.6998755 0.0011393949 1.4251916 3.725894 -0.27172905 -2.290641 0.40778998 -1.0060039 2.1177278 -1.2265908 -1.0950409 -1.5932564 0.5153985 -0.9649122 -0.43799382 -0.17892739 1.3415643 -1.0402694 0.43762034 -0.8474814 -0.7420603 2.0689328 -2.0008693 -1.3610203 -1.5157533 -0.28496766 0.4296034 0.1862033 -1.5681858 2.2315183 -0.02440118 -1.6916744 -0.14268902 0.68616533 0.7330588 0.9798746 0.31601357 0.53831077 0.53562754 0.33913988 -0.03552878 0.43871564 -3.5286539 -0.5189446 0.7157941 -0.5526867 -1.4484406 -0.2013385 -1.4142017 1.097822 -0.6467706 2.4743857 -0.81859636 0.85175955 -1.2103941 -0.54603267 1.215282 1.6183553 -2.714939 2.4326987 3.280115 -0.46853235 -3.27356 0.6858319 0.30369487 0.2321274 -1.5226972 -3.1915298 -0.084483534 1.3551991 -2.3296294 1.0700613 -0.9031136 1.7226493 0.33601028 0.73043805 -2.2224216 1.1524105 -0.61304015 0.16997756 -0.05575168 -2.1433773 1.3339761 2.07859 1.712348	Glycolaldehyde phosphate is a member of the class of aldehydes that is glycolaldehyde in which the hydroxy hydrogen has been replaced by a phospho group. It is an aldehyde and a monoalkyl phosphate. It derives from a glycolaldehyde. It is a conjugate acid of a glycolaldehyde phosphate(2-).
71728344	4.1320906 7.4455457 -2.1732368 -6.1456666 -2.373526 -7.069664 -5.7581773 2.625135 0.47430712 6.95022 8.333531 -6.922585 0.8890121 10.4200115 4.3284802 -1.4291955 13.237689 -0.50210947 -14.797905 6.1947966 -4.142265 -13.561731 -4.7234564 -3.943307 -2.2906713 -0.14475204 2.2364473 11.848905 -1.8846892 -6.130087 0.10358709 -3.7652082 1.1148033 8.207673 6.510976 2.8792572 -1.2167362 8.383749 -1.1403341 0.40235713 -4.7695155 2.1751685 7.3059545 -8.333788 -2.8619158 -3.9542785 3.0186434 -1.8828046 -3.2172644 8.726332 9.671693 -2.6990457 6.557106 5.981103 1.1911079 5.984767 -2.5145113 2.1236193 -3.10638 -2.2239964 6.287394 -4.3690886 -3.1322274 8.35017 -3.1342516 -2.652857 4.5811167 6.10692 1.2409444 0.6634524 -0.9163921 2.8965464 -7.7604823 0.85954905 1.2947885 -4.536647 -5.754146 9.686635 8.408439 10.50815 -4.043167 -7.0520215 -2.6267078 7.2841597 3.6310673 -5.066813 0.70453703 -3.4459372 11.679844 -3.7104487 0.99128836 0.30961114 -1.9301453 3.9885225 -0.865673 4.471286 3.7066135 0.9333725 -7.837784 -3.0661688 1.8879433 -8.510635 -10.599369 -3.2061698 7.485714 3.4830272 -3.0424364 -10.681028 -1.0098001 6.824476 -8.617159 -1.4289688 -1.3642225 1.787768 7.8538775 -4.1980457 1.7128619 -2.4328985 4.057786 7.699342 4.249107 -1.5833566 -6.8601 -3.8930545 11.247482 -11.23461 9.308789 4.0902057 -3.622568 7.703022 5.0585628 -0.21605437 -12.17305 4.719314 12.350682 4.292547 0.9139134 0.63614273 10.489689 11.350292 -4.0744257 -3.3819592 -1.4088161 5.139853 8.977738 -8.643896 -7.3432536 5.6257644 -8.856399 1.1164974 3.4456425 -1.206074 -13.764925 3.3598642 -0.41038978 -0.3340885 9.21232 5.806817 5.989358 -8.278029 -8.122763 0.9179015 -5.562028 -4.6185837 0.5335808 -3.9899485 14.180379 6.687448 -10.957999 -5.240109 -0.27310228 6.058302 4.6276255 -1.8078321 1.5859687 -4.321794 5.9729543 5.6261516 -5.054682 2.663976 4.548285 0.9325213 -9.196247 -0.17465258 7.2730494 -1.4692849 -11.710198 4.436388 0.91654235 3.6850753 9.519071 4.213921 2.0917406 -4.7083793 -3.7956903 0.91583467 9.63037 1.1066549 2.0341551 1.5433226 -1.1174402 -7.190006 4.6611075 7.8509784 -0.6219045 -0.19395939 4.804968 -1.1732507 5.6085677 6.577723 -0.71870553 6.974222 -1.962979 -6.37768 5.9297276 0.6108841 -5.6409316 -1.2108548 2.3336477 -0.70648396 5.1338835 -4.5526195 -6.2564974 2.4616356 -8.489212 -3.7679758 2.3959854 0.29421735 1.1364356 -0.8670498 3.7745504 6.5285444 0.9618536 -6.0190387 -1.4753703 4.2576823 4.4514036 -0.83202386 -1.6453452 -8.852535 -0.39275816 -0.9428266 -6.2174687 1.0873923 -2.4600523 -5.1501117 1.7295752 2.1513069 -3.8269627 -1.1688298 5.2335687 5.611879 -2.265695 -0.0067902133 -0.9506782 3.9321775 7.236282 -6.414996 2.1132689 -4.773241 -5.254492 -5.3229465 -5.7952604 2.199639 -6.202961 -3.1584687 2.3194516 -0.20590185 4.446963 -1.2437551 1.9159884 0.035060287 -0.2867219 11.517534 8.723449 -2.9404242 1.4542762 5.5319195 0.37428796 -3.102106 -13.10261 -6.3349814 -4.4686766 4.3466816 4.877083 -6.886866 -3.94654 -0.23113385 9.652272 -0.057940274 4.6293545 -2.808375 15.309839 2.1660273 -1.5656105 -11.739626 7.128525 -3.7300181 2.4352324 9.739185	Platencin A2 methyl ester is a polycyclic cage that is the methyl ester derivative of platencin A2. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A2.
45480602	-4.5228267 7.4543695 3.1981747 -0.8151148 0.20091583 -22.875015 3.1259127 -1.932241 14.007796 5.069856 -1.0741476 -5.2264876 -12.337273 9.2794895 6.33495 -1.5094205 7.303738 -10.759475 -28.718569 12.685288 -7.3940687 -19.414255 -12.449896 -4.6798253 -10.433668 3.0355384 2.106162 7.312631 2.685076 -7.661047 3.3402474 -2.0635061 2.8906446 10.384987 20.637724 -0.06912631 -6.1389923 11.618107 1.8581586 0.1988101 -12.736828 4.946058 -2.537532 0.45505142 -3.3080142 -1.2126367 -1.353818 7.403374 -0.34357944 25.003231 8.167676 -3.7515247 12.227065 0.2887454 18.872412 1.259654 -5.300613 12.390088 -4.331621 -1.3846494 5.3066826 -8.141473 1.4913878 6.6017046 -7.6587677 0.37597916 5.5465207 5.9896803 -0.89191663 -9.442382 0.6000974 4.8420424 -14.195113 5.2464995 0.12044567 -8.359336 -20.866705 12.780349 0.06355542 3.6932285 -13.135961 -7.8923206 -6.2699223 4.1879764 6.6693006 -3.4261029 9.873543 1.420776 8.918749 -3.920546 -2.703247 -0.14145508 -0.74521494 4.2863054 -2.842923 -4.515446 9.646807 3.7344453 1.7696359 -5.1520023 11.761614 -2.6783714 -15.491855 -0.2866178 12.344953 5.147165 -2.3098984 0.88878155 0.9112567 5.9069757 -9.7573185 7.3550754 4.258989 -2.0911553 16.76327 -11.812022 -3.5759473 6.8998356 11.902963 8.678526 10.136967 4.028398 -11.69246 -4.7736573 7.647765 -22.936796 20.086773 8.9642515 -15.912589 9.488146 -0.44691086 4.928065 -15.810622 19.93835 24.704035 5.0246763 5.3755937 -4.5338883 18.08837 16.762001 -9.190038 -0.7275393 3.3374968 4.354952 24.034079 -7.495085 -9.262296 18.47065 -15.445952 1.7136285 9.441913 4.8794107 -11.305261 5.5272174 -0.21173152 4.981909 21.494087 10.180228 22.427807 -6.5355287 -21.260374 2.3993967 -9.581393 -0.23600098 6.191155 -2.6174233 31.865826 9.995961 -13.55338 -0.85082257 10.214895 14.523309 8.221637 -0.7986123 -3.951555 0.40286392 13.601148 14.825346 -3.7525914 -2.2794206 -13.106362 2.1115217 -11.908766 0.06781438 0.27350304 -5.3019395 2.1594024 -8.392821 4.007443 -1.0015026 7.633812 6.4247513 3.6677399 7.643715 2.3026652 6.9901915 2.2140346 1.0733593 2.8817866 2.5546281 1.3286097 -1.463643 6.462568 16.200377 5.548962 -0.31340492 -2.6278446 1.2777205 -0.1197957 8.529746 2.5446937 -3.265056 -8.665442 -4.452646 -6.319305 9.924311 -1.268637 0.8198146 4.200573 -6.663026 -2.347273 -1.3028407 -0.48944932 10.75833 -4.7928147 -11.293851 -11.200083 3.5070925 5.4393206 5.1706705 0.21501781 2.9471855 3.0955825 1.8825655 -3.479183 1.3398205 11.57857 -1.1930827 -16.08236 -7.7129974 -4.383598 -1.1295309 -1.9434278 -2.4958384 9.890077 3.118797 2.8105052 -8.049909 -2.8855371 -4.5364623 4.6023474 3.9510758 -7.9122953 8.587902 7.3854947 10.008508 0.6369801 -16.319502 -6.7203283 5.956639 -9.390064 -5.6866617 1.6337168 -1.5221567 1.8862832 -3.2762952 7.942637 6.1832323 12.158585 -1.7997028 1.3051783 -1.2742254 1.4282755 1.1413077 16.735662 14.841727 -2.4280207 -7.25103 8.106791 7.847425 -1.0327969 -3.4266958 3.5588279 1.7316537 10.568134 -10.111562 -7.4003506 -5.3517957 14.470065 4.3332133 4.963896 -7.8636913 20.04504 -3.0134847 3.4171538 -17.843714 -2.9956598 -5.0131674 8.713266 4.0110664	Beta-D-GlcpNAc-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-Rhap is a linear amino trisaccharide consisting of two adjacent alpha-L-rhamnose residues (one at the reducing end) and a single N-acetyl beta-D-glucosaminyl residue joined to each other via (1->3)-linkages.
439423	6.1726375 5.752309 -2.9793415 -4.114103 -4.7271423 -7.6919155 -7.190411 -0.62944365 0.0277652 9.114404 5.681487 -10.694503 -1.6790657 12.28129 3.1313179 1.2630708 7.17487 -3.8039405 -7.7477007 5.9224567 -9.3022995 -8.513545 -8.637184 -4.2143855 -9.648346 3.343804 1.0082769 17.796352 -2.2333136 -6.6755247 1.3899313 1.5564464 -3.1635408 6.64642 12.276626 1.4826881 -3.3059573 3.8079526 -7.1966796 2.6449602 -4.525689 -0.401827 11.592796 -0.46420208 -3.9202073 -4.5886855 4.163354 -1.5619035 -1.9097217 6.3049464 7.096225 -4.0551147 5.932685 -0.03757094 2.9409301 4.5769796 2.9932528 5.031105 -1.1844873 -1.889358 4.664646 -11.483142 -2.6590748 12.162233 -3.1710134 -2.0540774 2.4050066 5.429589 0.9730723 -4.2274413 -4.407385 4.05657 -8.095967 -1.4490496 3.0267966 -5.85717 -3.2583034 11.970247 4.7241917 5.7582083 -3.2189054 -0.20609745 -0.8027641 8.662619 3.9622777 -7.4609556 4.8016095 -4.9846306 15.371879 -5.9927883 3.24957 -2.161494 -2.0801358 1.1012714 -2.1104765 5.925377 -2.679788 2.7146118 -5.7595816 -0.16891564 -0.04386404 -7.878796 -8.613545 0.9640808 6.1037683 4.0248713 -8.038931 -6.0247808 -4.9278245 8.180794 -8.549335 1.5286804 0.48425817 0.007002145 5.402526 -5.125472 -0.54186153 -0.06879419 6.889543 9.564315 5.4359426 4.1298304 -3.945442 -0.6264246 6.3013372 -11.413576 10.652417 6.393245 -5.3815103 6.036842 8.052939 0.46810108 -9.682249 1.1354976 7.32663 1.9505792 3.943258 4.3718014 9.60765 6.588714 -8.176892 0.86481726 -0.28045782 5.5613966 2.176149 -7.8908386 -5.905826 4.7047334 -4.782013 0.600255 -3.4185238 -4.8754635 -9.086134 4.8672333 4.929019 -3.6502798 4.5307975 5.51182 6.983598 -3.092332 -6.307276 2.5845327 -5.8096476 -5.7390003 -9.785061 -1.9765319 8.123388 2.245498 -4.0348625 -2.7021565 -1.8261626 5.666609 -0.11346568 2.6677132 -2.2356558 -4.7025285 0.03111618 9.819914 -5.405912 -1.6898025 -0.5736451 5.91392 -6.4911404 -1.7839649 6.6765146 0.75715864 -4.114773 1.9301196 3.2183652 6.428672 7.242791 8.173832 4.562651 -7.4662833 1.2717865 1.4377701 7.042569 0.9045061 3.1963952 3.9068658 3.1585848 -0.6541416 6.857074 8.496849 4.2296176 4.546586 4.4227366 -2.4580824 3.2017 5.021097 0.80598533 -2.0794845 -6.3468547 -5.795597 0.9142529 2.8535721 -0.1283868 -2.741636 0.33600312 -1.1503268 4.4401393 -6.7631083 -4.1673555 0.088492215 -2.4194987 -7.4337497 -3.5549607 1.6202928 -1.6119413 6.860055 0.7732781 0.5156028 3.986386 -3.2802525 4.873379 1.7363911 4.971359 0.41632605 0.47986752 -8.049921 -8.219073 -0.8123238 -2.4368076 1.9733915 -4.331697 0.7037082 -1.3313518 3.788704 -3.6726453 -5.336904 3.6800323 1.3345327 -1.840745 3.1754813 -0.18916814 6.943245 5.1963964 -3.1390128 0.13317244 2.6269875 -5.126168 1.3385015 -6.2754855 0.82330996 -3.6857045 -1.9566895 3.38908 -2.1990838 4.892723 -0.4406149 -1.2993166 -3.7665312 -4.939288 8.1938505 7.679994 -1.5217171 -0.023447752 0.24858469 -0.39062065 -8.022717 -11.173975 -1.9457986 0.096952155 1.5089622 3.0191834 -6.7523155 -11.110373 -1.1649914 9.559048 4.2899604 3.673293 1.4580897 12.11352 -1.6120911 -4.6188207 -13.230907 1.1198549 -2.6704962 1.0386949 6.2248664	Cholesta-5,7-dien-3beta-ol is a 3beta-sterol, a cholestanoid and a Delta(5),Delta(7)-sterol. It has a role as a human metabolite and a mouse metabolite.
9429	1.2027743 8.36644 -5.4346824 -3.0323088 2.6431875 -6.326062 -12.320358 4.984701 -8.284712 5.409332 8.197663 -10.000119 -2.4647346 12.544086 4.636704 -2.9303973 5.5919275 2.9606323 -8.193579 6.5774345 -6.5497046 1.8977119 -5.566464 -9.430329 0.7379191 0.17384908 -0.85933673 10.949782 -5.9929733 -8.542073 -0.7214018 -0.11728133 -1.1306424 7.614528 1.2993371 2.4042811 1.7008755 6.720823 -4.763356 -3.276276 -4.13954 -1.3183051 8.4025545 -0.44625112 -4.091776 0.573266 9.706313 -8.638633 1.1097172 -0.82219666 5.4314113 -1.1297257 5.8819985 -0.8949544 -7.0963125 0.5735283 -4.6005635 -3.9912584 -6.9933267 -3.6044323 1.7172672 -0.52238536 -2.233258 6.7710915 -3.584577 1.9430568 -2.922487 -1.7748771 -1.6401904 2.2805996 1.0476971 -1.0367224 -1.5059077 -0.3024411 -2.314282 -4.2086644 -1.6314523 11.465941 12.322116 10.312767 2.1257176 -4.673482 0.78640413 5.626417 0.56180924 -2.9871702 2.9308372 0.45512533 13.330618 -5.4161596 -1.8794687 -4.8114247 -2.9365606 0.32099053 -3.8595133 6.231723 -3.9186938 -1.2470808 -5.2983394 5.1822357 -4.7285624 -7.054453 -6.937277 1.5267235 0.57262367 4.7176723 0.1186531 -6.243676 -0.9060923 6.358171 -6.479004 -2.180303 -6.9010386 -6.286385 10.085172 -4.0488005 0.6698983 5.1425557 -0.7592969 10.823106 2.9785798 -1.770754 -5.5460334 2.044183 9.540015 -11.6531105 10.80408 8.083736 3.5936332 6.551856 7.804443 -4.3447237 -13.086223 7.334591 7.461347 2.666577 1.8464427 -3.9963741 1.3874178 4.178354 -6.5813603 2.4038389 4.326344 1.8046066 12.557341 -3.487569 -5.466321 8.181411 -6.7643366 2.055935 10.397767 -9.231586 -6.4186106 -0.13119307 -4.2688646 -3.0829475 0.6739104 1.3944061 5.2353234 -5.3857994 -1.4679577 -1.6513059 -15.200922 -2.1844535 1.63465 -5.8175664 13.690596 7.465226 -3.0402718 -2.0018551 0.8266332 -0.6508224 8.928892 0.4462121 4.269369 -3.540437 4.9991417 4.561254 -11.671739 0.88626826 8.933344 3.7290535 -5.6485443 -2.502507 5.1779385 0.20234555 -5.5045 8.308128 -3.9867558 2.2180533 13.006936 -1.6903043 2.707137 -0.24121389 -4.7106967 -3.30064 0.80294925 -0.48120558 0.09836483 3.4147172 6.9634585 -11.809939 1.5210186 -0.4021713 4.454666 4.2408385 2.7180316 -4.262787 3.382789 5.0697985 -0.28774625 5.8306475 3.748876 3.8723493 7.2028923 1.1728768 0.22232968 -0.6753788 -7.1072893 -2.0015054 5.539514 -11.828961 -8.332523 -8.329842 -8.670745 -3.382266 4.247135 -4.795629 2.2545338 -0.8618351 3.4314606 8.24129 3.3802106 -1.0767128 -0.32822394 2.2991185 -3.3254 1.7876395 -1.2874963 -1.6425167 1.2796589 -10.419723 -7.8757634 0.22030224 -6.1855564 -1.0218768 6.882959 1.7464993 -8.141816 3.5149417 7.6799417 9.737749 9.438562 -0.797735 -7.358018 -0.13681212 5.401536 -4.7557983 -1.235548 -11.47709 1.8952389 -2.9471543 -6.62569 4.0512614 -6.150637 -1.963206 -3.169698 0.24825215 3.4648983 8.44833 -0.39113575 -4.85607 -0.7445092 12.000485 14.759353 -7.128233 -2.0212586 3.464088 -4.1790347 -5.5907106 -13.943562 -5.6796894 -7.2826943 6.7724175 5.6233335 -3.806094 7.0694714 -1.2673447 5.379404 1.3869686 3.1445475 -1.1888348 12.2125225 -4.7393284 3.1705647 -8.072928 1.7294468 3.6832328 3.4497128 2.761689	Thioproperazine is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.
46878583	-1.7941433 6.573902 3.6302674 -0.05423754 0.59928787 -19.763643 0.44677734 0.26363033 10.712134 4.290861 1.1303508 -5.952104 -9.752398 8.332871 6.3349895 -4.355875 3.4859228 -6.747329 -22.570812 11.080218 -7.0147424 -12.5162325 -9.060355 -4.977196 -8.394108 1.0785795 1.3397444 5.552866 -0.94006056 -3.8546467 0.11399913 -1.9170754 2.1457748 9.139027 14.877294 0.47657627 -4.909577 8.893124 0.83340454 -1.4936767 -9.844182 2.5867388 -0.4017835 3.0148387 -3.514645 0.79220843 1.4149264 4.4800787 -2.2689846 18.905539 6.381704 -1.9131112 9.77501 1.8603506 10.897009 1.7056472 -5.1381865 7.5957413 -4.1075964 -2.4758978 3.8419428 -6.469512 -0.49189007 3.759953 -6.20521 -0.43586814 3.1626053 3.9212132 -0.45597768 -6.9050064 1.2700316 3.2037442 -6.014654 3.3853056 -0.3644585 -6.749955 -14.844752 11.846097 0.22012782 3.6816475 -5.1715407 -7.0598598 -4.665115 2.269645 3.5383894 -1.3763924 6.1920047 3.2535443 6.7023363 -2.5986383 -0.10572523 -0.65155405 -2.574074 2.083549 -0.80244946 -4.265278 9.908954 2.2999222 -0.6293538 -1.9360677 5.168204 0.41355798 -12.624855 0.5979738 8.030552 3.9139426 -0.9369686 0.28735435 2.5035794 2.5903006 -9.4281435 5.3762903 5.4304495 -3.0890598 13.140335 -7.1050563 -3.465455 3.8645308 7.991621 9.156765 10.342977 2.3553653 -11.931103 -5.308818 5.363916 -16.161451 13.647972 5.5414505 -10.048987 6.858313 0.07709557 1.842306 -8.321764 13.075219 17.523478 4.098023 8.125892 -3.9382439 11.867714 11.771143 -9.098523 0.39769334 3.4206412 2.177371 20.95173 -4.618227 -7.9044266 14.078886 -10.069809 1.9747458 9.533562 1.7281557 -6.1566157 0.44091955 -0.0057306886 6.372212 15.006607 7.280127 15.584168 -2.9455585 -14.468179 1.643935 -7.656423 1.1570302 4.8750734 -3.1462805 24.343567 4.812272 -9.34961 -0.45651376 8.61759 10.052296 7.697189 -2.8140638 -2.8282065 2.0126288 11.616764 11.574155 -1.5533406 -1.260421 -9.223019 5.009043 -8.934208 0.17330731 1.2526708 -2.4203305 3.931292 -6.4148593 3.1872847 -0.49542987 6.444351 6.529603 2.6373072 7.032251 -0.78896016 5.126933 3.0741937 1.0400555 0.6785098 1.1313487 -0.0750376 -3.7528903 7.2412553 12.7763195 5.4144654 0.2691096 -3.1110444 1.3118646 0.85606474 9.437467 0.25714266 -1.82098 -8.377501 -3.2044594 -4.0302215 5.9611707 -1.537837 -0.32065672 2.74851 -6.095837 -3.5696404 -2.4408605 -1.1552135 8.272757 -2.5228386 -10.137964 -7.27217 3.1458542 5.316666 3.4956682 0.69194216 4.3447523 3.3363328 3.3166215 -2.0727339 0.43775517 11.139355 -0.30305907 -12.467043 -5.479079 -2.896863 -3.4493055 -1.4596837 -1.2652149 6.836638 3.3962617 3.26798 -6.504167 -2.3167944 -1.8998694 2.2813208 3.8590903 -4.8705177 4.2725606 4.754619 7.288308 -0.15160903 -13.35156 -5.3063393 2.6620257 -5.7646694 -5.4904256 3.891994 0.49368688 1.3347179 -5.3311863 5.847469 5.0435667 7.3093867 0.5937526 1.118147 -0.13801742 0.31958857 3.654823 15.092243 12.1812935 0.47158277 -6.489886 7.213504 3.790619 -0.20293203 -3.6239429 -0.17444122 1.0313095 11.359603 -9.112489 -3.2973073 -4.4343963 12.279331 4.0219526 5.8232822 -5.1733503 16.056429 -1.7235612 3.8511467 -11.758376 -2.176435 -3.3999646 8.826602 3.8477404	Alpha,alpha-trehalose-2-sulfate(1-) is the conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose-2-sulfate.
24822371	0.33312893 7.106518 -1.6362869 -5.9779186 5.077994 -3.1233053 -9.026601 3.9473689 -5.3933744 3.6946993 9.479884 -6.7690287 1.6187747 6.5113654 3.321489 -3.2930353 1.523857 1.9151317 -10.756018 5.299831 -7.8052597 -1.8638942 -1.9293184 -10.555699 -4.116628 0.62040734 1.85981 12.538393 -4.9338417 -5.062718 0.39509016 -0.406779 1.9057918 5.143402 4.311451 4.566264 4.977537 9.354223 -1.9459224 -2.0267937 -3.9278994 0.84842753 0.18313263 -4.412886 -3.573303 -3.1606283 8.029591 -4.550474 -0.7409303 3.948286 8.639042 0.19759192 2.9777422 0.5012155 -1.1183212 -3.9598038 -1.6157516 -3.23028 -2.4598718 -2.8065557 -1.128318 -0.41771996 0.5289347 4.4346085 1.6852893 2.8954163 -0.32631862 -4.8076878 2.118882 1.146586 0.30965123 1.9285636 -3.609054 3.4981854 -4.921567 1.7049129 -6.572453 8.542109 6.167754 6.8116574 0.21037634 -2.7109497 1.271331 -0.8300702 -2.1974676 -2.6065643 -0.40313366 0.44136447 14.139164 -3.1628807 -4.186607 -5.582874 2.562589 0.30948964 -0.09432353 -1.9735968 2.7809253 -3.8115382 -3.7568038 4.485087 1.3403761 -0.60424024 -3.5273051 -3.3115122 -1.2299429 2.801298 2.817016 -6.3922954 1.8897201 8.479293 -7.285519 -1.9535981 -8.595735 -2.1815417 6.1003885 -3.1158795 2.1393762 4.2682757 0.67234594 8.936942 6.6065497 -2.7735336 -7.22722 -1.6217921 8.746979 -13.660302 11.452029 7.3524075 -0.49022815 4.914567 9.245103 -4.449828 -8.074067 6.2535586 6.5210195 5.0318074 -3.0735497 -5.6735706 6.269565 6.228356 -3.0190775 2.5724006 1.0284117 3.7596285 10.370373 -13.336494 -3.5046916 8.070737 -9.450214 1.8853017 8.316185 -2.1659105 -7.333599 2.5154533 -3.620523 1.2698044 3.2826467 4.848674 7.1028495 -6.9423704 -4.5051365 -1.9314327 -6.386804 -3.5719442 10.214146 -2.7006671 8.729718 6.2532907 -5.341153 0.7113844 3.2567122 1.507055 6.940958 -3.0960867 2.0838077 -4.660557 9.147377 -0.50894004 -7.472222 -3.3528838 6.025895 -0.33026773 -5.024867 -3.6337945 4.864842 2.3706412 -6.0993342 2.3984609 -1.4719616 0.89249647 9.415522 1.778684 -1.5667685 -1.4211946 -1.7520368 -2.2301905 1.9900159 0.9871814 1.9128214 1.5281379 -1.5517514 -6.5800886 1.8789868 4.587615 1.5807121 0.4223869 -2.159765 -2.602775 4.9316983 3.540616 -5.135879 3.7754552 4.581071 -1.7691481 3.9416575 3.893429 -3.3865972 4.248282 -0.7131158 -1.5513686 3.627524 -5.7790494 -10.866923 -2.75438 -10.885012 0.7734544 5.076961 -1.9900854 1.7815477 -1.3762376 0.4286452 11.033919 0.4364933 -5.891729 -2.299644 1.5842581 1.3188025 1.484607 -1.237821 -0.26316202 3.9799154 -2.836688 0.7485721 -2.6327667 2.3107116 0.024917047 4.0856624 0.15683275 -4.935381 4.408789 1.7107791 5.6422796 9.033436 -1.9724488 -6.431405 -0.6080917 5.0099735 -8.182091 -0.77705693 -6.8765883 0.3370365 -4.1555533 -5.558907 -0.7053511 -0.50759816 -0.37330702 -1.3466202 0.19059521 0.53671324 1.2126062 0.48285574 -2.5495844 4.282939 3.437178 11.760499 -0.64934427 1.6502616 0.52368844 2.984143 0.9548462 -6.720813 -6.775782 -5.930327 4.7082567 7.6425614 -1.8829951 4.631188 -2.7265046 4.5395484 1.3255789 0.8560997 3.543014 7.1508307 -1.9817446 6.655823 -6.351218 0.57984394 4.059866 0.64759254 5.9431705	Florbetapir F-18 is an aromatic ether consisting of a pyridine ring substituted at position 2 by a 2-{2-[2-((18)F)fluoroethoxy]ethoxy}ethoxy group and at position 5 and a 2-(4-methylaminophenyl)vinyl group. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is an organofluorine compound, a member of pyridines, an aromatic ether, a (18)F radiopharmaceutical and a substituted aniline.
10466	0.9720494 2.6111584 1.254569 -5.7774887 1.2716424 -3.7729647 -1.0462197 4.8752146 -3.8317459 2.793461 2.7752433 -6.9680643 -0.13916352 -2.5913668 -1.5249844 -3.6430342 -1.0782975 3.8807118 -6.756953 -0.011630967 -4.1674495 -3.2204828 -0.64654386 -10.907401 -1.5256357 6.553673 0.64840335 6.230003 -4.592408 -4.2318225 0.3845874 -3.6579268 0.34965217 4.951276 4.8605385 4.7636952 -4.638453 11.866151 -1.8485154 6.2334604 -2.8273096 -6.639587 0.009830117 -1.0544714 -8.233848 0.26301757 -2.1703508 3.0813766 -0.576645 5.7545695 4.600362 2.8827736 4.3621707 4.7360935 3.2897825 -5.497044 1.1543427 -0.9723473 1.2009284 -2.6837788 -1.5971825 -8.319579 1.1497778 9.228433 4.072354 -0.06558508 -0.749607 -0.7257031 2.1354463 -1.8934543 0.28615892 -1.0555756 -2.9027934 4.73416 -1.7492725 -0.94283783 -0.39948165 4.7323 0.7090972 0.6480986 -5.192415 -2.6888754 -0.031978756 4.8041534 2.0327594 -0.12437478 2.0748188 2.9780438 8.837881 -4.3662276 1.4756877 5.413301 4.6529555 -0.60907817 0.86984116 -1.4779878 0.7957442 -0.5295425 3.2323368 5.9779954 4.0085626 3.6602204 -4.6312675 -0.9266387 -6.817058 4.362406 1.1471334 2.2427955 3.4389055 6.700116 -3.5593987 5.2180643 -5.8360114 -1.754385 1.2137156 -1.7482729 -0.37360007 3.143576 3.5899858 8.28875 8.453777 3.713865 -6.748195 -0.5365646 2.1996982 -10.183959 5.1633725 7.603378 0.4257445 3.9622753 8.5048895 -5.7101545 -3.058568 2.7875996 5.4431515 -1.5351362 4.0099783 2.3299663 11.858377 -0.6341135 -6.210245 1.5928564 0.86498046 4.450083 9.0918665 -11.89442 -5.430629 8.960692 -6.5606065 1.9596776 3.6333814 -0.7917255 -5.2492127 2.3234727 -4.4798703 3.779511 5.95506 8.41607 12.009023 -0.08367469 -8.504251 1.4038985 -4.7737 -5.753777 5.5964346 0.70821214 5.8164234 7.4771075 -3.450019 5.8858347 3.3259475 5.9495335 -0.23779064 0.32614794 -2.1180463 -0.75894576 10.975248 4.367191 -10.078686 -10.059626 1.0808933 -0.11995536 -4.477726 1.460143 5.818419 3.8983865 -1.6138592 0.40642977 3.9700224 6.983883 3.2522635 9.698409 -2.450425 0.073640496 -1.3770422 2.0571861 1.102095 5.837678 4.553187 0.886076 -6.5620856 -0.8757042 3.1313841 4.211363 1.0348853 -7.024697 0.8837817 0.38067392 0.17634022 0.80107343 -2.6344013 0.06527889 3.803111 -7.9777775 1.3389398 -1.8657517 -7.0192738 -1.303187 7.4824324 -3.2342613 -2.9110665 4.710495 -4.6887455 4.707801 -14.016812 1.2614841 -3.7742686 1.6340854 -5.120339 5.772743 -0.47604978 1.207064 -5.143829 -2.9205112 -0.4103907 0.5180944 8.8704405 1.04622 -3.590322 1.4091659 -0.8118961 -3.2658837 1.6554309 -1.6578645 3.0372572 2.092474 2.3863344 -2.2211616 -3.61779 5.204236 5.688692 -1.1714368 -1.6110591 1.9646703 1.1483918 -2.6719935 5.110785 -6.750476 -6.0246005 -3.9438477 0.4756903 -5.7458134 -0.19371957 -2.9067764 3.75533 -0.36149922 1.6702427 -5.888069 5.8398256 -2.935256 -5.051497 -2.1280274 2.099778 2.61947 1.0492517 9.227631 -3.8008823 -4.136448 4.399157 -3.8083503 -4.903204 -1.0265123 -1.4742544 -3.3975935 6.8017945 1.6102089 0.9584486 0.15401317 5.797591 4.6421566 6.7693887 1.0517813 4.6513486 0.25535402 2.4743145 -6.3504076 4.9404716 -0.82785255 5.095307 4.9383826	16-hydroxyhexadecanoic acid is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. It has a role as a plant metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 16-hydroxyhexadecanoate.
53297359	-1.0490553 4.671921 -2.6490421 -5.402957 -1.8348118 -8.181774 -3.583921 3.6646185 -1.4855611 1.4918224 7.7545185 -9.897334 2.396828 7.6388607 3.414059 -2.7028434 6.9540854 3.5545468 -12.435553 4.550564 -2.866648 -8.700295 1.8989284 -8.576661 2.1788063 -1.4568098 0.8886492 10.961991 -3.616637 -6.7796583 -1.8022662 -3.767516 2.5334773 5.6077294 1.6753241 7.5539026 -0.5359949 5.866764 1.5101264 3.0557227 -1.925373 0.88081455 0.38133913 -8.747014 -2.0478082 -2.2945092 6.737617 -3.2546005 0.11031534 7.285159 8.608031 1.1869897 4.1013403 7.5253487 -1.3696495 1.2467334 -4.6826963 -7.165263 -2.9868484 -2.041421 -3.598877 -3.2474942 -2.4410298 3.5349479 -3.7735283 1.0261322 2.1752484 4.7755547 -0.8435249 8.031577 3.6397607 0.7363552 -3.2281148 0.29343733 -2.3225458 -5.015336 -9.726565 10.132609 10.108509 12.238957 -1.5155188 -6.75735 -0.9870818 3.5366242 2.1112757 -1.5586303 -1.1164129 -2.6717136 10.481714 -4.1909266 -1.4916363 -1.7056376 -0.108075306 3.3015068 0.36243474 3.8225703 3.699599 -0.34248364 -4.47298 -0.8299854 -0.06267974 -7.8830805 -10.330024 -4.4596744 2.8677988 -0.47586933 -0.7674377 -6.2291665 1.0164298 2.6101875 -4.357466 -4.569412 -7.459698 -0.7401554 6.3400264 -1.5526282 3.82181 0.6766392 2.2054577 8.370438 6.744434 -1.5302842 -6.380592 -3.075025 8.79032 -8.891933 9.580308 6.741946 -1.3738427 5.156961 8.684414 -0.10996123 -11.798019 4.666674 11.878962 5.317361 -1.407123 -1.7681167 8.914468 10.790178 -5.461439 -1.7460121 -6.4368215 4.9481044 10.767402 -10.155416 -4.304335 2.2633388 -7.752964 2.545198 9.044289 -2.8073683 -17.246971 3.1874547 -2.8226864 1.3811778 8.851703 3.1827307 2.3614786 -8.909589 -7.1312976 1.6169784 -3.9702756 -5.037357 7.1769357 -6.272432 13.449932 7.167508 -6.5507264 -2.9160173 0.20671196 3.896382 7.391637 -0.37080333 0.14062382 -1.750194 8.565775 3.669797 -4.5658174 0.17849769 8.215995 -2.6337276 -9.060197 -3.0100808 4.5840654 -1.795268 -10.406004 7.242729 -0.6992962 1.8984811 5.001035 3.9028378 2.9117928 -1.6405212 -8.050753 -2.8890774 6.8123307 -0.70949364 -0.86424893 -0.8457267 -3.2328568 -10.183336 2.658291 4.617673 -0.11781648 0.7092944 1.2997882 -2.070612 6.325943 3.7305746 -1.0351548 8.071396 2.9729083 -0.7878153 5.077421 0.4144459 -4.044038 1.75546 2.454244 -2.7286792 1.5415089 -2.0943916 -6.6955667 2.24438 -11.108068 1.1556047 5.954452 -1.535565 0.19798121 -5.7613826 7.468852 9.847856 -0.068154395 -5.6149726 -1.7877293 1.155464 0.8568322 -1.6539203 -0.7433835 -3.617224 0.07103989 -5.732499 -6.524333 -0.037829533 1.134156 -5.739542 4.5348086 0.059257288 -3.7460377 0.9994358 5.4898424 6.477148 1.869822 -2.5615141 -3.0190854 -1.8556604 5.3527184 -5.3028326 2.1676002 -8.103094 0.96452045 -11.053772 -5.5294867 2.3443727 -3.4704118 1.1372302 1.9686403 1.7159363 1.9312884 1.6717769 2.3175423 -1.9793928 3.6232781 13.528509 9.645841 -1.0916328 2.3484766 2.3349202 1.3312137 -2.7048366 -13.106694 -5.433571 -6.146444 6.55687 7.2654996 -4.784686 5.955142 -1.345099 8.6122055 -0.596166 4.614439 1.0731009 8.216756 -3.5263147 2.3246732 -8.0174675 6.0693636 -0.61297727 3.1716545 9.951986	Methyl aklanonate is a methyl ester resulting from the formal condensation of aklanonic acid with methanol. It is a polyphenol, a methyl ester and a dihydroxyanthraquinone. It derives from an aklanonic acid. It is a conjugate acid of a methyl aklanonate(1-).
11788398	2.5251517 2.6741457 -0.86345655 -2.676857 -1.8969946 -0.96430624 -4.111432 0.52607644 -0.41713068 4.9228454 0.8463085 -0.9421304 0.6880965 5.796581 1.0248952 0.24630171 4.5525417 -1.5675035 -1.9075546 2.9482 -2.6029246 -3.8722224 -6.2637534 -2.6900177 -3.1088638 0.09627344 1.12065 6.3368816 -0.13937673 -1.5136844 0.16743544 0.31049624 -0.51647913 1.1611109 4.0644016 -0.18730846 0.1983009 3.1901264 -1.8683181 0.38373834 -2.0818892 0.36579204 5.788549 0.9891957 0.7717954 -1.6663538 1.4248025 -1.7170478 -1.4794679 2.6534278 3.2867982 -2.6347442 2.4970994 -0.3608833 1.4810746 2.0864367 -0.019761201 2.1950672 -0.40198871 -0.008101955 1.4924847 -1.9933685 -1.3100834 4.195175 -0.6467127 1.0575677 -0.4828146 -0.41717225 1.144672 -0.07554565 0.31951293 2.8340025 -1.2430493 -1.042668 0.82527345 -2.2546036 -2.2072928 3.4609036 2.1542 1.1982838 -3.0272799 -1.098616 0.826519 2.461463 2.06204 -2.6171687 2.72811 -2.0192578 6.35277 -1.7642298 -0.09196338 0.7065809 -0.44541246 1.7257351 -1.4573362 0.646753 -0.23319547 -0.651011 -1.8979977 -0.28951314 2.1954834 -3.816009 -4.547394 -1.0628191 1.1962222 0.78643084 -3.041391 -2.0781605 -0.48718947 2.4963083 -1.8717235 0.10899207 0.47836322 0.59976393 1.9729354 -3.5851629 0.039596044 -0.23321635 2.712409 3.4560337 0.99975216 1.2572755 -0.93723834 -0.5276102 2.041602 -4.867207 3.1852143 1.2905685 -1.3352367 3.4737573 2.5046175 1.2616452 -5.9584694 2.10956 5.3282204 1.8311589 1.3627601 1.2328446 5.571566 3.4593563 -3.3417478 0.4456843 0.22782315 3.3042498 0.8550204 -4.9886456 -1.1926833 2.2219806 -4.2865796 2.0945115 -1.5306131 -0.85681033 -3.2361138 1.8082056 2.2016988 -1.4858323 3.0116835 3.9149902 2.9771023 -1.5149382 -3.330315 1.1336157 -2.5186388 -3.1012874 -3.2700236 -1.1682706 1.6262853 0.7145287 -1.5746844 0.10664934 -0.6301563 0.4747181 1.0656923 0.45015812 -1.2612923 -1.3223557 0.44120532 3.3309662 -0.23494776 0.9597243 1.0593461 1.7935143 -1.8845052 -0.84072995 2.901408 -1.6574455 -2.5044746 0.4478854 0.063983664 0.8475847 3.4515464 2.9681318 1.5807177 -0.9086339 -0.8183607 0.49834424 2.4025035 -0.14304303 1.1565655 1.9508928 1.043658 -2.1625338 2.8703194 3.5311866 0.18435109 0.65707505 1.2319005 -0.43414208 1.0271925 3.6078546 0.45407873 1.1896316 -1.6159635 -2.191198 0.8110663 0.8031604 -0.56788546 -1.4635084 0.5865903 -0.43885237 1.8562998 0.78506786 -1.4595008 1.4276483 -1.3808002 -1.7779077 -0.49667126 1.2645794 -0.23126578 0.98430663 -1.2469072 -1.0741557 3.2262635 -3.0307984 1.9902078 1.7940465 0.4839414 0.23549981 0.23764032 -2.7512848 -1.3780234 -0.9098803 -1.1253159 -0.69343007 -1.5067157 -0.44271144 0.17392519 1.8500334 -0.41514826 -1.4902041 0.515481 1.9541004 0.63592404 0.7856986 0.4361878 1.0554487 3.0215616 -3.3593535 0.9860887 -0.1532046 -3.5937421 -0.60627514 -2.4485085 -1.9346144 -4.2806973 -1.2870724 0.99387205 -0.04269992 1.6219131 -0.026612416 -2.1878803 0.7662834 -1.2234889 3.2294052 1.8684553 -3.2167995 -0.58840126 0.1106935 -0.81811833 -2.014259 -5.777718 -0.8005173 -1.582283 0.17043748 0.28299886 -5.1807036 -3.442228 -0.28808442 2.7125025 1.9575629 0.9821378 0.03500265 4.7669578 1.8996824 -1.1806777 -5.278802 1.710157 -0.7883082 0.37408245 3.3035707	(R)-(+)-perillyl alcohol is a perillyl alcohol in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (S)-(-)-perillyl alcohol.
7021442	-2.2567892 4.2390695 -1.5225588 -4.2626996 -0.1524061 -7.7153654 -4.6836905 2.5190427 -4.6302266 1.2090917 4.435442 -5.588779 1.579517 1.7467737 1.8829108 -2.1158986 -0.04973917 -0.39965868 -8.099993 3.8102837 -5.9093666 -2.9363961 0.26577523 -5.1331983 0.121523224 0.04438117 -0.31598607 4.7063403 -2.4597306 -4.9827113 -0.13394539 -2.4768846 1.5704184 3.490455 0.33155426 4.3040495 0.829124 1.9777339 -0.0726456 3.4224973 -2.7722607 2.2924154 0.16755801 -3.4692647 -3.2772274 -1.5119789 5.49104 -1.6803837 -2.5736964 3.5921767 6.4001803 1.4121319 1.330998 2.346727 -0.881757 -0.88368374 -0.1320549 -1.4339821 -3.4059231 -1.3999819 -0.8252112 -1.5240614 2.3673449 2.2145376 -3.1857204 2.761887 1.9175057 1.4292731 -2.5284803 2.0353887 0.4387006 4.6762943 -3.5820909 0.039250016 -2.9130485 0.10719629 -3.7113957 2.943493 3.6369798 7.070624 -0.9323861 -2.372353 -0.223223 1.6922543 0.26237062 -2.749792 1.2134707 -0.8382473 6.3425674 -1.1552093 -2.1225224 -6.018761 -2.2592902 2.7549558 0.74734926 2.8747745 0.13201024 0.40433422 -6.739448 1.1579025 -1.3296824 -1.820471 -2.8859143 -2.2677615 2.3568482 -1.8516287 -1.3397713 -3.1204035 0.31996876 1.304783 -3.2094033 -5.477327 -4.478794 -0.68571126 4.9993334 -2.4963198 2.8653052 2.6248624 1.0959686 5.146408 0.37230068 -1.5891821 -4.423657 -0.46544552 6.5601196 -5.0862985 4.7570424 7.187853 -0.72930884 -0.07503592 6.0661244 1.3531957 -6.041585 1.3630971 5.590526 0.76585615 -4.139089 -4.230836 2.91092 2.6849637 -1.1033633 -1.5674515 -0.2596437 3.5739655 8.494389 -6.463189 -1.4541212 1.7885456 -5.0896826 0.43867916 6.8645024 -4.352427 -9.2144785 3.0884216 -0.7038444 -0.49849644 2.6907983 0.2794655 1.02451 -6.8166914 -1.1246161 -1.5586278 -3.312279 -3.3052762 4.332927 -3.4184232 8.739283 2.9523797 -2.2778475 -3.4269662 -2.430568 0.27630556 4.011156 -0.38254 2.1953156 -3.7186706 5.9180484 1.9981246 -7.152169 -3.7587519 6.60723 -1.0520778 -5.0040827 0.80451053 4.6521373 2.1497397 -5.3169765 1.769932 -0.78538376 2.0361412 6.8536215 -0.9963329 0.22234122 -3.693768 -3.5488956 -1.884014 3.976787 1.2836149 -0.8398954 -2.161489 0.58789766 -6.995251 2.2584264 2.3476043 0.2883043 0.98584336 2.3505008 -0.9623262 5.8364735 2.848923 1.2573857 4.6623507 0.24212882 2.7401974 3.6224687 3.0915189 -3.5575018 2.9398692 0.34436256 -1.417866 2.0487447 -5.123767 -5.73156 -2.0652885 -6.8378353 1.581669 2.785812 -0.5554094 -1.123398 0.1748999 0.9524273 8.39825 -0.66456056 -2.9188304 -0.47289193 0.10085943 -1.1762539 0.38296735 1.4558259 -1.8755287 0.2744717 -1.994388 -1.5440236 -0.59299606 0.24579017 -1.9865637 1.2147665 -1.0633188 -5.097342 2.3459578 3.2308016 5.072968 3.1054025 0.48874807 -4.426665 1.0910178 4.0121756 -2.176809 1.5470221 -3.2929218 -1.0760663 -2.7702026 -3.4973032 3.6147447 -3.2764134 0.216362 0.010472953 2.4223053 2.633801 1.4690921 1.7990358 -1.7573901 0.62440467 5.207349 8.811471 -3.217189 2.324179 4.2304916 0.32792747 -0.26941425 -5.6483088 -5.1332946 -2.3851442 6.746427 4.4275374 -1.9965111 2.4534461 0.076091714 3.8805728 -1.6448312 4.3861074 -0.36794737 5.389203 -4.0212803 -0.12637824 -5.352195 -0.0652103 0.39161807 1.2842104 2.9926147	L-threonine 2-naphthylamide is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of L-threonine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-threonine derivative.
25514	0.50356233 0.58018655 0.103398286 0.04136166 0.07365498 0.052828267 -0.16002916 0.09942519 -0.076213494 0.47868818 0.70936704 -0.39414367 0.0008234903 0.2831337 0.2995152 -0.17126307 -0.12378174 0.1360199 -0.1903688 0.15703486 -0.08399601 -0.24230137 -0.19012892 0.34262693 -0.09977944 0.15759449 -0.42189646 0.049353957 -0.16426149 -0.5074654 -0.18530777 -0.25480974 -0.20465925 -0.29630488 0.16160953 -0.1132554 -0.19499174 0.37152404 -0.19199166 0.3790774 -0.4713388 -0.1217448 -0.011061996 0.042629275 -0.0072859973 0.4488365 0.56025165 -0.39269972 -0.52102816 -0.62720907 0.5222482 -0.10120793 0.5213438 -0.04774174 0.5099117 -0.018090352 -0.14959416 -0.009969715 -0.2658115 0.114972405 0.50032556 -0.40859956 -0.12812892 0.093856215 0.0039456636 0.24842942 0.01459007 0.22531684 -0.373992 -0.07891076 -0.04560496 -0.17093982 -0.3346296 -0.044797953 0.045635406 -0.14873283 -0.21260647 -0.21616153 0.29156607 0.059861355 0.23311739 0.005791113 -0.323467 0.03133713 -0.384274 -0.06515068 0.26370105 0.23312823 0.39300275 0.2819202 0.0035378952 -0.09632395 0.0112297945 0.18357247 -0.43980756 0.3240234 0.4377997 0.12517112 -0.029864788 -0.045000553 0.12665969 -0.028745579 -0.32556707 0.19292733 -0.48161367 -0.3474627 -0.058000617 -0.20757753 0.29132035 0.22921185 -0.42190802 0.07621611 -0.04810828 0.21519002 0.078564055 0.5856433 -0.18880612 -0.515404 -0.15400283 0.170672 0.5857276 -0.37111494 -0.3287812 -0.056620687 0.1900935 -0.3202849 0.52209103 0.17284095 0.22997057 0.5375335 0.14124092 -0.22311723 0.053111177 -0.12824802 0.00097436085 0.13100944 0.5351274 -0.10539374 0.20917657 -0.0027990788 -0.23243773 0.23267715 0.061276093 -0.2137594 0.21651301 0.036851086 0.12155036 0.22801292 0.18826525 0.0016881526 0.20721754 -0.2660693 -0.65273535 -0.48074663 0.082840465 0.26076093 0.22095211 0.05695855 0.17047612 0.19498983 0.19305657 0.26971668 -0.5360227 -0.010478869 -0.10654108 -0.1714472 0.25429928 0.26793224 -0.27918652 0.104600884 0.44700378 0.13785031 -0.05916518 0.52362 0.068880714 0.20444961 0.25905684 0.31691694 0.2136542 -0.03790401 -0.17308621 0.22971228 -0.1211078 -0.7360239 -0.0876062 -0.1940642 -0.5202354 0.42296827 0.14142738 -0.05098057 0.5235379 0.82472086 0.052914694 0.045478 -0.27791005 -0.055996165 0.32941204 -0.023556069 -0.20491542 0.097510785 -0.27569494 -0.63931453 0.63389033 0.52013326 0.234503 0.033360653 0.18418029 0.085074276 0.5406884 0.449991 -0.16128823 -0.007650614 0.026134826 0.22894594 -0.19240788 -0.14676622 -0.112765506 0.16200858 0.32021856 -0.051226564 0.012128152 -0.30386117 -0.10188613 -0.1464874 -0.18223971 -0.5790424 -0.0045675524 -0.29535812 0.38889244 -0.13425237 0.72929865 0.44791692 0.09828399 0.2263762 0.09913429 0.050428748 0.25547278 0.02615942 0.114564046 0.028459154 0.11224937 -0.4366936 -0.2689803 0.06129002 0.02931505 0.08141568 0.3354149 0.34208113 -0.062831245 -0.1383993 -0.005999016 0.4822266 0.15106545 -0.027811147 0.05738879 0.12622082 -0.006989971 -0.058471065 -0.046923265 0.04057312 0.39179763 0.06564179 0.01949685 -0.19976677 0.24099913 -0.11481023 -0.15747014 0.011935629 0.30624443 0.037917927 0.2705244 0.07734665 0.5206622 0.43938577 0.1780678 -0.15013897 0.37357908 -0.4868217 -0.16574195 -0.20042895 0.33204812 -0.3938604 -0.44181615 -0.11247102 0.49247912 -0.21806714 0.23116288 -0.34801766 -0.17079638 0.132317 0.43068245 0.09303442 0.005972732 -0.42577374 0.30169436 -0.22466634 -0.58858377 0.19739479 0.3867592 -0.31686255	Ammonium bromide is an ammonium salt composed of ammonium and bromide ions in a 1:1 ratio. It is an ammonium salt and a bromide salt.
54675769	-1.6160331 6.779534 -4.1802673 -6.867624 -2.9401648 -11.934504 -6.265038 4.643447 2.6488245 4.308067 11.096366 -10.574739 -0.16398306 14.89274 9.360315 -5.5446644 12.755716 -3.3248692 -25.201387 6.759156 -3.8345182 -15.000908 -2.9423943 -8.790684 -2.532487 -2.1631193 1.6827879 18.281708 -4.3010626 -9.048215 0.8522014 -3.4180636 5.3199625 8.717885 9.164798 6.5730877 -0.73562956 8.166762 1.5677125 -1.6427975 -2.790708 6.4601574 0.120859265 -13.72318 -1.6292593 -5.064251 7.324794 -2.8682108 2.4635646 14.91179 11.154424 -3.8768241 9.685041 8.95325 5.1562805 2.9910908 -8.239934 -3.5598652 -6.9897146 -4.2108035 2.773032 -5.6812997 -0.98136085 8.824476 -7.437331 1.9150434 5.669198 4.2711725 0.40346593 3.2735975 2.720326 0.8299513 -10.724145 1.9419715 -3.0927567 -4.481549 -13.451086 13.808905 10.723838 12.612652 -5.7266 -7.6381187 -3.0681903 4.8880453 2.8687372 -3.6471956 -0.23264223 -4.150122 14.134035 -4.107577 -4.452346 -4.9317904 0.1301974 3.188815 1.320105 2.1136224 6.9629803 1.8635542 -5.6705303 -3.5962157 3.7622843 -11.779085 -13.617106 -4.3776665 7.652301 3.7072244 0.47701496 -9.610948 3.1353807 1.8149813 -7.620707 0.61466867 -6.7951765 -1.6091255 12.622511 -8.932865 2.8002963 2.3183696 6.6415944 13.687 7.681394 0.15818453 -4.1405425 -2.4322715 11.74301 -18.79462 15.340483 8.816583 -7.500928 9.187272 7.5735064 3.0220282 -16.808643 11.523776 19.556086 6.6626735 -3.1028273 -3.4881802 14.643093 18.069351 -7.0449996 -5.8292933 -5.3170524 7.4646606 17.823624 -17.289639 -5.6909814 7.531342 -15.595738 -0.34986073 8.903955 -2.0580883 -22.016932 5.9567776 -0.86807764 1.898639 12.891592 7.194677 10.43762 -13.529563 -13.606578 1.2274158 -4.903566 -8.80414 10.125926 -5.155531 21.306618 12.80833 -12.531045 -5.664507 3.960356 10.43322 9.255497 0.353946 -1.2032698 -3.6907015 10.091695 9.921261 -7.0792904 -1.6646295 3.8209155 -2.4516687 -13.967734 -2.9402041 5.5160985 -1.6383312 -11.770585 4.542447 1.827206 2.3793201 10.788156 3.0132878 2.7032819 0.8686961 -3.7043047 -1.0347955 8.510362 -2.4813037 0.40555996 0.012500457 -0.45667458 -10.456399 4.4489794 11.366782 -1.7737443 0.3625437 3.2321045 -1.4151678 8.692941 6.6475043 -3.823847 6.9262257 -1.9958217 -5.9724917 4.6624975 3.4777339 -1.784645 5.336676 3.0822034 -3.356267 3.1688628 -6.7676334 -10.848303 2.7458725 -11.269033 -1.5663171 5.746979 -1.616607 3.4267156 -1.7841042 5.4770045 12.397671 0.6408512 -5.0894947 -3.2892752 1.6983691 3.0470366 -1.3989155 -5.7794795 -7.6907682 2.1941566 -2.3368473 -6.8003726 -1.4763591 1.5904129 -2.9110773 5.131097 0.037835516 -6.185089 1.3118243 3.0520191 6.981031 2.0704923 1.0579612 -4.0668225 2.9013638 5.2676415 -10.550607 2.0007215 -7.0822196 -3.8763256 -9.083079 -6.1498423 4.4676704 -7.0095515 1.1676121 -0.42996866 6.0156307 3.9991906 2.9648266 4.044718 -5.181643 2.9062235 15.254041 14.664954 -2.2670357 3.483093 6.9276924 3.8871727 1.1421144 -16.33037 -6.1633806 -7.8403354 8.988135 9.175265 -8.984119 1.5634147 -0.49169865 12.852363 1.4641441 7.8471365 -1.5860255 17.766811 -3.3180547 1.0461543 -14.860567 2.7587116 -1.3491502 4.088021 8.23413	Novobiocin is a coumarin-derived antibiotic obtained from Streptomyces niveus. It has a role as an antibacterial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent, an Escherichia coli metabolite and a hepatoprotective agent. It is a hexoside, a monocarboxylic acid amide, a monosaccharide derivative, a hydroxycoumarin, an ether, a carbamate ester and a member of phenols. It is a conjugate acid of a novobiocin(1-).
10876675	3.4879787 11.765358 5.240051 -13.678916 5.0125117 -20.645298 -5.9351845 10.1889105 -5.6242995 8.217368 12.787664 -17.362 -2.5601392 -1.6343391 1.6540159 -9.810944 -1.3721132 6.842977 -29.92915 5.2059526 -15.108637 -13.980495 -3.9527783 -27.014559 -9.509748 14.943988 2.4873846 18.045692 -12.500551 -11.453338 2.690306 -9.88666 -1.1298021 16.346064 20.114674 12.649905 -12.176086 30.375008 -4.844685 12.168407 -8.687215 -16.450607 -0.6295388 -1.0789315 -20.241169 -0.8601774 -3.9582365 7.911345 -2.8135324 23.045141 16.001274 8.078762 17.205782 11.2591095 14.420119 -11.322464 -0.21859646 3.4817398 -0.45195207 -8.489065 -1.0475531 -23.844316 2.86173 25.262926 7.4358516 0.9420842 0.8552582 -1.1980813 5.9996576 -7.5530777 0.4912346 -2.7615826 -10.856392 12.517147 -4.6435075 -2.1550155 -10.574825 17.438803 2.9506614 6.2299743 -15.655306 -6.83296 0.0059877634 15.774133 5.925434 -2.4382675 7.663341 7.2228622 26.73881 -12.613583 5.238548 11.032321 8.437966 -1.2085443 1.8277881 -3.8379393 7.964903 0.35346803 8.643312 14.627337 11.750371 9.592947 -15.851213 -0.51644236 -10.529466 11.329696 1.1364374 3.6922443 8.223089 18.205572 -15.880217 12.573552 -12.343902 -5.5206656 9.093204 -5.7090664 -6.577964 11.12507 15.160308 23.909212 27.455378 9.345041 -18.72078 -4.2911744 12.56116 -35.930756 21.22369 22.62176 -3.5469139 15.502081 21.51334 -12.078212 -10.692042 15.391769 21.171064 -4.2703395 12.783363 2.1219652 30.231844 4.043696 -17.082867 2.263822 4.022893 10.416512 32.18974 -30.708221 -14.283588 27.650904 -20.736969 2.4031398 11.55957 -1.0998731 -13.245272 5.972863 -10.829821 10.137563 17.673513 22.914421 35.753445 -2.8982248 -25.43547 5.49325 -15.007002 -12.846977 17.555334 2.078682 23.686085 18.959625 -13.530439 12.944418 12.217716 22.913534 0.90942955 -0.6451426 -6.9078937 0.1039307 32.929207 16.884846 -25.097273 -26.598402 -3.0030818 7.3452325 -14.2012205 3.8485842 15.402164 9.219097 -1.8041211 -3.0348344 12.652664 17.144707 8.545072 26.931852 -3.530955 1.8863213 -0.01723504 4.7519617 4.151533 13.521139 10.845926 2.877715 -12.11002 -4.9393682 10.852245 12.879935 6.7066483 -14.018569 -0.58537555 1.0450137 1.0749823 5.521014 -7.978172 -3.273201 6.0659127 -19.246176 -1.2875357 2.8997498 -13.446611 -4.706319 16.461004 -10.7831 -8.94852 10.643185 -10.465011 12.828707 -34.385303 -1.0942241 -14.267521 3.0888267 -9.418187 17.961298 -0.13233937 6.281988 -8.53588 -6.869079 0.9641787 -0.15463358 26.561644 1.284004 -16.988892 -1.4568206 -3.1465828 -8.334745 6.6789584 -5.897139 10.355255 9.33201 6.279211 -10.286423 -9.418141 14.210858 11.933315 1.0291765 -3.6075616 7.2436385 4.766813 -3.6731071 12.230847 -20.236784 -16.223867 -6.695118 1.206629 -13.531279 0.36101112 -8.322494 11.167399 -4.6546874 5.4657383 -8.80103 18.305832 -6.0497565 -9.687075 -8.161114 0.9393554 6.6953635 9.91642 27.329454 -7.8448296 -10.518286 18.989962 -6.174401 -10.47283 -2.726732 -5.0979676 -0.92099166 24.55485 3.2249012 1.3006485 -3.035611 19.71869 13.46053 19.489704 0.82241446 20.962564 -2.344795 8.360365 -18.867868 8.234573 -2.3652904 13.192749 10.622899	1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as docosanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-).
493954	-2.254625 2.3119469 -2.3215199 -2.2897496 0.39544973 -4.0349026 -4.7859087 3.785532 -3.2921014 1.8324786 5.9176044 -6.2119837 1.5082669 6.0488744 5.814092 -2.7447393 1.9996601 -0.94692445 -7.578512 3.9521024 -5.557715 -2.8915393 -0.53198254 -4.3256345 0.6268712 0.20887262 -2.2160964 4.79856 -2.4125712 -5.612362 -0.71745944 -1.0099853 3.0596998 4.057775 0.20939317 3.7467399 0.9795235 2.0588367 3.029388 -1.0257839 -1.9740912 2.0616493 0.17940475 -4.74374 1.0558708 -1.6734982 8.446818 -3.9193935 -0.5274305 5.3719797 5.923848 -0.66948384 2.8215675 2.5684257 0.1090921 0.15007219 -3.4372492 -3.549362 -3.9524984 0.23939063 -0.7599231 -0.7748472 -0.3044212 1.1039017 -1.1470386 2.6026077 0.6460258 1.2091277 -1.2327919 1.8006599 1.6147326 0.50984263 -2.0749633 1.0332185 -3.1925414 -0.18445213 -5.308039 6.7164664 5.0903654 6.2093744 0.79178596 -2.5477064 1.2860885 1.8640134 0.19848481 -1.3636998 0.4007119 -2.6897197 7.4752645 -2.4861414 -1.7687612 -6.742544 -1.3137568 -0.045200646 2.493648 0.6681777 1.4810928 -1.0023093 -4.317709 1.1484563 -2.3494997 -4.871932 -3.702272 -1.1292387 3.552399 0.34880212 1.0809671 -4.5420012 1.4101123 1.7203732 -4.6077785 -0.97826385 -2.8692846 -1.1180055 4.8092923 -2.6748261 2.038429 -0.38584116 1.6049479 6.4300575 1.7586356 -0.96599114 -2.42514 -1.7373389 6.1888895 -5.2418346 3.8759186 5.3912506 -1.6610634 1.5320675 4.2741566 0.62227213 -5.771443 1.7327752 5.380507 2.5283005 -3.2780013 -5.1292667 2.0518258 5.209285 -1.4811507 -1.2601781 0.1513978 3.6724591 8.270846 -4.7875557 -1.8175464 2.0048122 -5.9988294 0.26310942 7.6199822 -3.99796 -9.536463 2.561913 -3.0955224 -0.7229972 2.4439254 0.67165864 -0.37594724 -7.2483015 -0.0111851245 -1.3211442 -2.8888903 -1.9412702 8.140506 -2.8118427 7.616148 4.560842 -2.9649744 -2.5974507 -0.15082781 -0.32106084 4.2033453 -0.7126187 2.8961885 -2.1719198 3.6906703 -0.40583143 -4.040775 0.39535725 5.226238 -1.0204297 -4.386635 -1.3194408 2.1408029 1.0815207 -6.818962 3.349856 -0.9387278 0.61384636 6.700209 -1.7898548 -1.5367693 -0.21680106 -3.6603565 -3.2072024 2.4270437 0.24716944 -0.4316141 -1.6708627 1.8742169 -7.6896634 1.7472668 2.8992248 -1.7344642 0.84763235 -0.71471894 -1.4516833 4.276179 2.8231137 -2.4973915 6.932081 1.8982704 1.1320622 4.785039 2.8371596 -1.7383515 5.5652347 -1.5216672 -1.4571476 3.050402 -8.74568 -6.1400065 -4.3964143 -5.231207 1.8824656 6.8957157 -3.7346776 2.2697113 -2.618342 1.1962032 9.379903 2.3660011 -3.3902206 -2.5944984 -0.3981476 -2.5188196 2.1394234 2.2576742 -0.66498566 1.567823 -5.544865 -3.8776572 0.08914918 -1.6734984 -2.2713242 4.8205037 -0.90673846 -5.658122 1.5199932 0.6582948 4.6148577 7.4675746 0.84581155 -3.578189 0.9090185 3.187595 -2.2359593 0.15460947 -7.7537637 -0.19289696 -1.545681 -4.9729075 4.3261223 -6.625833 0.09211881 -2.0027692 0.17180827 1.9939293 4.9780335 1.7734567 -1.836113 0.83795035 6.857047 8.828071 -5.314826 3.716383 6.4003673 2.4422188 -0.0016405284 -6.102249 -6.7674985 -2.95928 8.035657 5.0968156 -2.431269 1.8514388 -0.30800068 4.8400197 0.45112506 1.6508307 0.34341374 5.0871973 -2.9511442 2.704973 -3.2736142 0.4979459 0.31365126 -0.33951008 2.755045	Acridine red 3B(1+) is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of an acridine red 3B free base.
22434	2.1750212 2.8981533 1.5315835 -7.0365453 1.8188187 -4.3739796 -2.7087996 4.9991207 -5.5750613 3.001479 5.402431 -8.562961 1.5275066 -3.055008 -2.2119021 -4.2700763 -1.2091032 5.677222 -8.4748 -0.68482614 -4.5377927 -2.7949193 1.3781086 -12.963024 -2.1343095 7.0833626 -0.12717882 7.971235 -5.8023953 -4.745245 1.3679867 -4.948856 -0.6667724 6.203165 5.85667 5.7296605 -6.312965 14.5532875 -1.6062921 7.679789 -2.2300026 -8.589937 -0.56621766 -2.3575943 -9.305778 -1.5850348 -3.117821 2.965594 -0.06849946 6.82456 6.9458666 3.2778807 5.5711956 6.0555305 4.303818 -7.0593367 1.9663469 -2.679413 0.48592 -3.0247977 -2.7207212 -10.892201 0.15171805 12.906419 6.58233 -0.050890923 -1.5383784 -1.0132773 3.7450128 -1.6298397 -0.9628639 -2.295381 -4.2067814 6.539423 -1.8462224 -0.25614917 -1.1703675 6.2314034 0.957566 1.7238406 -7.0858254 -2.413567 -0.05149685 7.169477 2.8233604 -0.1708543 2.735421 2.3336146 11.878682 -5.960812 2.6054509 7.798789 6.1519947 -0.6077015 1.3899016 -1.1338358 1.9491152 -0.28575683 6.3987684 7.42146 5.144317 4.0111523 -4.966303 -0.7465235 -9.282566 6.395131 2.575968 0.02372253 3.6999943 9.754649 -4.403538 6.3120775 -8.195011 -1.381353 1.2041658 -0.61161476 -0.5352994 3.5891366 5.7573013 8.621034 11.777107 3.9347227 -6.9964314 -0.81266874 3.932383 -14.834045 6.66176 9.162043 2.4527087 6.226086 11.701752 -7.651381 -3.9944077 4.934963 6.284931 -2.1968358 5.2444925 4.0864916 13.00204 -0.26081976 -7.6852956 1.5508358 -0.76565355 3.9686768 11.064233 -14.865053 -5.842179 10.749335 -8.016222 2.1210842 3.3739486 0.0674408 -6.4667616 3.4460835 -5.9958763 4.2136106 5.879972 10.399558 14.939754 -0.7853994 -10.43892 1.9464155 -5.9857135 -7.503097 7.8884196 1.3289309 6.145577 10.661291 -5.3465986 7.62164 4.9311457 9.03577 -2.1135426 1.6765057 -2.230671 -1.0229106 13.444071 5.3161907 -12.91034 -13.361679 1.9297167 1.4535834 -4.197645 1.5827417 7.457854 4.210209 -3.2993438 1.2485286 5.504117 9.558072 1.8148947 12.128761 -2.8588455 -0.88597417 -0.9646618 0.83355993 1.4128175 7.1272984 5.7178473 1.9809281 -7.489058 -0.6988978 3.5979717 3.9923766 1.4686583 -8.206567 1.2720003 1.41733 -0.11051678 1.4534806 -5.0687366 -1.0579628 5.6389494 -10.05393 0.6710611 -1.366892 -8.052914 -1.4890916 8.674838 -3.388739 -3.11723 5.7471104 -5.451926 4.8758097 -18.37227 2.5308342 -4.199521 0.4208666 -7.193258 7.215375 0.36724663 2.325349 -6.4856496 -5.1566496 0.56385344 1.6358302 11.111633 0.54518926 -4.1468444 1.8232757 -1.150961 -3.0657883 3.5747452 -2.3385 2.1183376 3.2147012 3.679106 -2.7250023 -4.305217 7.1245704 5.4066577 -1.9729868 -1.7375822 0.9928747 1.7913098 -2.4763274 5.2625437 -7.5399156 -7.083173 -4.886379 1.068748 -6.078096 -0.74048936 -4.188184 5.9482055 -0.5065659 -0.30643678 -7.417178 7.392364 -2.8067074 -5.87725 -4.8931646 2.353517 3.2759354 -0.11434047 10.291434 -4.4331803 -4.443705 7.84233 -4.694584 -6.9464617 -1.4824427 -4.231324 -2.5566177 8.550205 4.3247485 2.8825376 -0.95632344 6.3574142 5.1207294 9.0082245 2.8706098 6.3089275 0.10977113 3.5982208 -7.561986 6.2924705 -1.081604 4.311304 6.5257115	Methyl henicosanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It derives from a henicosanoic acid.
13734178	3.4705563 7.223967 4.0539384 -11.626938 2.4100316 -8.185799 -4.9816165 8.705155 -7.819207 4.682608 9.053927 -12.213191 1.7318138 -6.350065 -3.7406828 -6.300727 -1.6850625 8.84756 -14.188245 -1.2465986 -8.174106 -4.5374465 1.5808592 -19.199223 -3.0852134 10.294302 0.32062545 12.17348 -9.201862 -8.580811 2.1413944 -8.587716 -2.6135771 8.39759 10.1061 8.304334 -8.379039 21.629408 -2.320166 11.282479 -4.799211 -12.887839 -1.1574808 -5.281551 -15.473914 -1.2456933 -4.448499 6.6617503 -1.4140337 11.398045 11.357454 5.9752364 8.356354 8.280781 7.5630136 -10.897951 3.313965 -2.6097088 -0.18992111 -4.245546 -3.6651907 -16.668884 2.0180488 19.232403 8.640618 1.4870733 -0.35971 -2.2229488 6.636575 -1.7347925 -1.2920245 -1.8541 -7.58869 9.533459 -4.0750155 -0.11221263 -2.5718074 9.630449 1.8847932 2.857249 -10.773507 -3.1375933 -0.1313858 10.418056 4.3757844 -0.039210282 6.2595267 6.4841933 19.21213 -9.640199 4.67162 9.702277 7.886956 -1.0242189 1.4195627 -1.5842489 4.014558 -0.655167 9.0634165 10.720079 8.687957 6.66361 -7.741211 -1.385776 -14.881367 7.427271 3.1042984 1.6081365 4.484147 14.389369 -6.3610597 7.9737906 -12.113263 -2.6027737 2.1988318 -0.35653976 -2.9440358 6.0945697 9.353947 13.155021 17.269516 5.468434 -10.993908 -2.1019974 5.9253697 -22.251314 11.619657 16.809444 3.6761084 10.140765 17.447641 -9.938623 -6.699486 8.138058 11.875648 -2.6998458 6.5360556 5.754071 21.238865 0.37434828 -11.519458 1.6048334 -0.32468176 7.0296497 17.930174 -23.658644 -7.7581353 17.089361 -12.424647 3.258378 5.609286 0.94278145 -10.487066 4.0868454 -8.404153 5.976799 10.579805 16.833847 23.895794 -1.8204678 -16.648771 2.532296 -9.368111 -11.904536 11.281541 1.2862195 11.222609 14.325172 -8.60557 12.321544 7.951503 13.780791 -2.7397244 2.0452907 -4.533135 -1.2917045 21.823875 9.016218 -19.727106 -20.385025 2.225486 1.603191 -8.019653 3.2398465 10.822543 6.891988 -3.0707119 2.2693553 8.192051 13.576936 3.8270319 20.521479 -3.754057 -0.2745226 -1.1730995 0.81124854 2.775045 11.607195 7.601002 2.9099956 -11.46811 -1.8970755 5.609091 6.9746666 2.9755776 -11.408841 1.6080048 1.2760719 -0.34913653 3.054067 -7.4674654 -1.9261976 8.293684 -14.115649 -0.077566974 -0.47304648 -11.355965 -3.3097014 15.065512 -4.9609346 -5.3895144 9.664058 -9.106198 8.828911 -28.394522 3.8876102 -7.7488017 1.9128903 -10.791806 10.674328 1.7252175 3.7795985 -9.341035 -9.035116 1.9081348 2.218256 19.088177 0.9115221 -7.872668 1.8430424 -1.1488862 -4.3466983 5.6722684 -3.9778385 5.4521737 4.4040556 4.3854766 -3.6395707 -6.06822 11.400877 9.533641 -1.7231768 -2.9870758 1.0620732 3.1541283 -4.9279447 9.3482685 -12.081106 -9.954976 -6.1156983 2.7809284 -9.610377 0.38949788 -7.1109104 9.907534 -0.74827325 -0.20672612 -9.806802 11.799664 -5.6409683 -8.020146 -6.0386963 3.1172829 4.494583 2.655681 18.32514 -7.2219396 -8.421749 11.353885 -5.9398565 -8.114223 -1.8303807 -4.841003 -3.8982651 13.724609 6.66623 3.3471994 -3.4653633 9.959038 7.8548427 14.050247 3.9957335 10.925795 -0.87973964 6.5152454 -13.1235285 8.402175 -1.6431189 6.866042 9.108231	1-myristoyl-2-palmitoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol that has myristoyl and palmitoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a diacylglycerol 30:0. It derives from a hexadecanoic acid.
5283924	6.2843003 6.2215724 -2.8416972 -3.0108445 -4.449866 -6.7786293 -3.9971232 0.92633873 1.3297534 8.965999 5.8298445 -7.817365 -1.8618172 9.42264 0.48266172 0.21880643 10.554305 -2.5146935 -10.193726 6.564163 -7.786494 -8.989894 -8.364037 -2.5660546 -9.2522955 2.935452 2.4628441 16.136885 -1.6317867 -7.174717 0.7616326 1.9371256 -1.127589 8.109797 11.568843 0.60580516 -2.113098 5.445181 -5.790718 2.1739702 -6.109618 1.4783971 10.525409 -0.47598296 -4.2999797 -2.4740775 3.281078 -1.053861 -2.0140586 6.128108 5.5358295 -3.46047 5.811497 -0.34388858 2.7453303 6.1323647 0.78808534 5.650761 -1.046773 -1.1498877 5.7786927 -8.067997 -2.1907601 11.777528 -4.5710964 -2.5971193 3.4205759 5.681011 3.1964812 -4.6409883 -4.606124 3.969104 -6.040479 -0.26264745 4.2634115 -6.225852 -3.8059201 9.508729 4.1602745 4.388696 -4.229781 -2.7400818 -1.356401 8.573009 2.764965 -7.6115522 4.3592668 -3.8725982 12.72046 -6.5423026 4.3712664 -0.86059767 -3.1171665 2.8198795 -3.6084077 5.172723 -1.7919171 0.75324327 -4.123989 -2.5698724 1.1498191 -8.274852 -9.639578 0.0070103332 6.1891217 4.8862615 -9.107625 -6.4993434 -6.330041 9.042557 -9.29712 2.1451714 4.518663 -0.76751024 6.6250343 -6.5796156 -0.33434975 0.53561115 6.2067122 8.630389 4.3195047 3.5113235 -5.178635 -2.8160803 6.699144 -10.844487 10.930616 5.3557744 -5.979195 7.1784935 5.3334417 1.8709182 -9.767948 1.9416146 8.753697 1.363474 6.4769034 4.594676 9.888689 7.499055 -6.0923314 0.9041979 1.0098193 6.3200684 1.9360582 -4.980898 -7.326478 6.592428 -5.547723 0.6137186 -2.6093132 -2.1737535 -8.191176 2.6112168 4.2830586 -2.9851904 7.6687126 4.8338323 7.836952 -3.7345436 -9.738324 2.3502903 -7.236652 -4.897489 -11.124888 -4.1934767 10.760537 3.186646 -6.015613 -2.8005826 -1.9871933 4.7796326 1.9522393 1.811002 -3.3701284 -3.2455769 2.0235667 10.341126 -3.3503833 1.185501 -1.6775392 4.91851 -7.803008 1.1545852 6.2808847 0.84269714 -1.4398941 -1.2888619 3.9747741 4.7190046 8.257852 8.583918 5.101528 -7.1341243 1.4238498 4.0438395 7.3482122 1.829948 3.0212014 3.8334033 2.8624241 1.2402905 6.501334 7.913679 5.0077515 4.9998446 3.4542391 -0.57246614 2.645972 6.1376033 1.1343443 -1.537349 -5.1558733 -6.6162043 2.5528727 2.8682601 0.42777756 -5.220068 -0.42264718 -0.48023283 3.9841857 -5.1015587 -4.516247 2.0453885 -1.6655474 -7.3759127 -5.558175 1.6485081 -2.416984 6.254652 0.5870423 -1.3405418 3.306659 -0.3061523 1.7988437 3.8862293 5.6654587 0.60021526 -1.4656152 -8.546876 -6.234011 -2.4227772 -4.599214 1.961861 -4.1949987 -1.2999619 -1.4711401 4.628623 -3.441396 -6.032008 5.5384283 1.1295313 -3.3333702 3.8568819 -0.24900301 7.2119555 7.755785 -5.3540945 -0.4204898 2.198046 -5.2767954 -0.14539929 -4.8688736 0.3340552 -5.364609 -2.950193 2.906923 -3.4532642 6.4056425 -1.3468273 -2.577071 -2.1721222 -2.398803 6.739514 8.973796 0.09410393 -1.3662817 -3.1378863 -2.685896 -8.057313 -10.515917 -3.2398918 1.4547251 0.5817125 1.6670458 -8.738124 -11.471092 -2.2879848 11.48618 4.0972586 3.5191483 -2.6305785 13.234541 -0.4055257 -4.304727 -12.756654 2.0504966 -3.2418935 3.1761858 6.174497	3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid is a monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oate.
1639	-0.40264946 2.8503964 -0.440007 -0.13411766 1.059685 -2.0627625 -2.8904712 1.7647694 1.0055141 1.6306392 1.1203007 -2.3321688 0.20339784 2.8714628 1.2630818 0.20380361 0.58151084 -0.17397676 -4.6078806 0.9966802 -1.9336454 -0.3389516 -2.2409127 -0.9861998 -1.6855667 -0.011354009 -1.6338924 1.0168283 0.17560457 -1.5741649 0.6764508 1.0687349 1.501919 1.9819633 2.1257787 1.0761478 0.5805962 1.5006173 1.4039761 -1.8317446 -0.25595307 -0.05292672 -1.5835935 -1.3270767 -1.463336 -0.45034683 1.016456 -0.040096186 0.9539976 0.8874981 0.8994431 -0.7952949 0.86713314 1.0969088 0.117209956 -0.9396438 0.5584524 -1.6692643 -1.8051721 -1.877688 -0.63906705 0.057390302 1.1656798 0.90749747 -1.4156575 -0.7895101 -0.5285885 1.5502007 -1.1001028 1.5346397 -0.15607448 0.9022061 -2.2065492 -1.6937551 -0.6555014 1.0674106 -1.5972571 1.6741163 1.9942902 1.9759587 0.40235147 -1.0178248 1.3248403 2.145841 -1.0692201 0.6655463 1.9832518 -0.3236366 1.223924 -2.0420268 -1.7365959 -1.8288357 0.23673388 -0.48405683 -0.9152049 0.8239241 0.10333656 -0.6751496 -0.5815212 -0.215727 -0.13216148 -0.55951786 -1.5021483 -0.26435754 1.7282858 -0.8293095 1.9193354 0.13159162 0.4589725 1.2483501 -1.4532012 -0.82551444 -1.1496259 -2.1102679 3.8325908 -1.2774441 1.4360257 0.7935078 2.3127885 2.0676754 1.7305807 -1.0756022 -4.454409 -0.12340329 2.993373 -0.53397274 4.09451 0.14931335 0.15690912 2.188468 1.4016894 0.4766345 -2.7549574 1.5915987 4.2522717 0.31112373 0.009747729 -1.4292593 2.7260475 3.0545053 0.9731702 -1.4479561 0.7254879 2.7387784 2.0137324 -0.8367741 -1.2058241 2.6193326 -3.9590714 0.71352386 2.3967986 0.2166436 -4.636142 -0.3081632 -1.1446455 -0.84545946 2.9043417 1.0234201 1.446471 -3.039481 0.96143836 -0.3960299 -3.0801377 -0.9373951 0.8173814 -2.4845428 2.8482945 1.2578174 0.9075989 -0.29017797 -0.89769375 -2.2540226 2.5117867 -2.2799933 1.7724667 -0.55934346 -0.09533303 -0.90104747 1.5824215 0.745406 0.45467317 -1.262872 0.9762139 -1.6835105 3.8008745 -1.0992395 -0.72716755 0.36565387 0.43087655 -1.2585946 5.120809 0.23388577 -1.440854 -1.263274 -1.9715078 0.093822405 -1.3140416 -1.5289278 -0.4184761 -1.5670124 2.100459 -2.2432435 1.9901417 1.1837237 0.49213496 1.761237 0.44117466 -1.5555687 2.606361 1.3817016 0.010626331 3.5278645 2.06845 3.294094 1.9486277 2.556938 1.8181193 2.759288 -1.2517893 -0.3860414 0.70688164 -6.4302783 -1.594027 -0.41137552 -2.3103545 -1.4169564 1.1543846 -2.9548965 1.203158 -2.277408 -1.8212086 2.171352 -0.31806767 -0.63958895 0.13568167 1.3640103 1.3981863 -0.1931014 2.0129013 0.15914631 1.496919 -2.4320385 -1.4129685 0.2246659 0.15150338 -0.7563757 1.3120016 -0.58257806 0.65039456 -0.5192147 1.8070885 0.41035423 1.7039702 0.3219989 -0.73696685 1.4988045 0.69809574 -3.7922595 0.17628969 -1.6917776 -1.6580038 -0.49466875 -1.2796925 2.0247476 -1.7577276 -0.50970805 -0.43309543 0.91163266 0.38911164 1.1226972 -0.25480828 1.5969701 1.1134751 0.9718248 3.4436166 -2.101078 1.8144004 -0.393047 -0.60791445 -0.62522185 -0.11967397 -1.5014445 0.15204766 0.71973693 0.41140717 -2.9462998 0.25738695 -0.4597999 -0.07387169 -2.8513427 1.4264833 -0.22842741 1.2824503 -0.8875961 -0.14539069 -1.5147702 0.13486233 0.81078184 -0.69289845 -0.07265284	Amitrole is a member of the class of triazoles that is 1H-1,2,4-triazole substituted by an amino group at position 3. Used to control annual grasses and aquatic weeds (but not on food crops because it causes cancer in laboratory animals). Its use within the EU was banned from September 2017 on the grounds of potential groundwater contamination and risks to aquatic life; there have also been concerns about its endocrine-disrupting properties. It has a role as a herbicide, an EC 1.11.1.6 (catalase) inhibitor and a carotenoid biosynthesis inhibitor. It is an aromatic amine and a member of triazoles.
5280730	3.883491 6.9063067 0.91990966 -5.9739156 -1.4111466 -6.675105 -3.93609 3.6641314 -6.655715 5.615725 8.019917 -6.3368063 3.773276 2.3582604 1.7080574 -4.2522793 3.808989 4.9090104 -11.546329 3.0569808 -3.1370327 -3.8196185 -0.6893715 -9.720878 -4.4288635 5.383218 3.5292692 11.5223255 -5.905316 -5.9776983 -1.2521986 -3.932996 -1.8655534 5.8820047 10.094134 7.0961537 -1.3117199 7.935317 -0.9456874 5.3951693 -0.06105291 -5.99868 -0.11383612 -1.1229812 -7.9545665 2.5928075 -1.1987867 1.1844476 -2.070911 2.650034 5.910052 4.2852798 4.876465 5.109021 1.4443305 -4.489458 -1.4663359 0.412198 2.0991528 -4.8778186 0.19213343 -8.094848 -0.9679054 9.695119 3.0335999 -0.30808666 1.4510616 0.1998139 5.053541 -7.11449 4.763333 0.15760598 -5.6363764 2.6675165 -1.6157558 1.0971556 -5.179875 6.78309 2.317106 3.2180624 -4.39402 -0.954792 1.2942961 8.747129 1.2693052 -1.4398274 -2.3148708 0.5444401 9.161004 -5.425299 2.5111985 3.5731306 6.5214605 -1.065208 -0.7385361 0.22896233 -0.26282987 -0.23785824 1.6762865 2.8546255 4.188396 1.0432243 -5.162277 -2.2351313 -5.5972633 5.5958743 -2.085603 0.75628006 3.7645383 6.8596563 -5.760287 1.2292277 -9.991584 -3.9427361 -0.96661144 0.5968107 -5.1139407 5.1210475 4.527857 9.211733 11.394257 1.1612518 0.5793618 0.83476746 6.1585813 -15.712615 7.7321033 9.949883 -3.5517938 6.1704354 8.693525 -5.416188 -3.4785497 2.0581257 6.451635 -4.781567 2.1523178 1.7243503 11.966477 2.5442393 -3.9649162 1.2387769 3.0004992 4.9582253 8.547727 -13.631477 -4.8786707 7.466342 -6.4766436 -0.61411345 -0.385247 -1.9120187 -8.173515 2.8989844 -1.5673728 1.2851807 1.1683952 8.85645 12.99238 -1.6904262 -9.900474 5.8657484 -1.2784593 -5.4227886 6.5566187 0.22772546 4.257772 8.660924 -3.701797 5.00108 1.1591843 8.877528 -1.4952099 2.640903 -2.9369931 2.0648856 12.683252 4.056906 -7.179498 -6.841196 2.1531649 1.1725014 -7.185657 -0.15651102 6.2591352 4.2364197 -5.039186 -1.439383 3.63032 6.49371 3.800539 11.124953 1.0925484 -3.0667377 2.0534399 4.952288 6.231972 3.8488078 5.973288 1.0874124 -1.7959315 1.465487 2.1315491 0.8766554 2.6132417 -4.4877896 1.0601065 -3.7063882 3.187625 -1.5834875 -2.4067886 2.2393777 5.0697813 -8.731353 3.6015189 -3.4260063 -2.040808 -5.020543 6.7389 -3.3128426 -2.5790133 7.6347103 -4.268858 4.795668 -13.88141 2.9707181 -6.4135065 1.5153772 -4.124296 5.5555983 3.4789464 2.1637383 -1.0408417 -4.2661386 2.2507 -1.6641774 7.728184 -3.3151798 -6.6757183 -6.0092854 -2.9873915 -1.6872579 1.380759 -3.013413 0.973817 4.011163 -1.1741464 -1.4493389 -4.3454666 7.336159 7.027221 1.1352617 -1.415887 1.9120513 2.9056132 -4.3674335 8.511684 -2.423171 -7.141504 -4.021229 3.6362875 -5.8286953 -2.6692698 -3.3943024 2.8596706 2.5317252 6.718851 -3.6200926 6.551833 -2.9593925 -4.7165117 -2.339673 1.2495303 2.975376 -0.08899848 10.607491 -1.1248301 0.7829937 4.8880777 -4.7313833 -6.854457 4.3345904 -3.0145698 0.38369077 7.502867 4.6839914 0.2950417 -1.8446355 7.592445 6.0013876 6.034086 1.7424963 4.565364 -1.115998 1.4678814 -2.7037635 2.2756443 1.4978949 3.8858752 2.7916183	(9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.
73557	-1.0588914 0.9305892 -1.197542 -1.3837287 -1.9501929 -3.0326388 1.531281 1.6583284 -1.0763016 0.591951 -0.017524958 -2.680341 0.24869537 -0.51935446 -0.27788427 -0.8003059 0.7773141 -0.5612123 -4.179753 1.9485939 -2.639776 -2.3026674 -0.065703616 -2.9162889 -1.3027288 0.03058824 0.22866653 2.2491093 -0.8156259 -2.525377 -1.1934006 -1.2405949 1.0766686 3.2259684 1.3051152 2.1333477 -0.8282312 2.32991 0.83984494 2.9923499 -2.1421776 0.5280546 -0.28497234 -0.8686979 -3.1846113 0.34311077 0.81172657 0.5568992 -1.1966099 1.9206747 2.0633912 1.1224399 0.5811917 2.5973153 1.44272 0.83435565 0.09683181 0.3510952 0.22368339 -1.5022829 0.28630957 -1.9249599 1.6556563 2.206803 -2.3283346 1.6833293 2.3036156 0.12536342 1.3017172 0.69980514 1.349547 2.4094598 -2.0658214 0.09670267 -1.3902103 -1.3168781 -1.2747808 0.4525252 0.84351975 1.6582897 -2.165357 -2.0417755 -0.9091613 2.361721 1.4664156 -2.7221947 -1.2640381 1.5962325 2.0455222 0.29122174 -0.29505166 -0.52835315 -0.09305696 1.5378071 -0.47571474 1.3212607 0.35588455 -1.5823386 -1.2405856 -0.496828 1.438706 -0.12847061 -1.936997 -2.4800992 -1.0025635 -0.37721545 -2.0071688 0.7053732 -0.9651678 1.7003971 -1.0833844 -0.93635786 -1.8638024 -0.3145773 -0.55988914 -0.37396434 0.8438298 1.8467858 1.1181159 2.0437994 -0.07056545 0.10367888 -2.0609534 -1.294131 -0.2133865 -1.1131154 2.7892404 3.236137 -1.5307753 0.21412541 2.1156974 -0.3733244 -3.0653906 1.3305001 2.5621898 0.15924786 -0.18871814 -0.09449278 5.770901 -0.11044102 -1.200322 0.17796981 -0.22269763 2.299773 3.9932177 -3.8125117 -1.9690804 2.3403563 -0.89510494 0.74614984 0.2205388 -1.4815612 -3.2416651 0.7333822 0.6952192 0.8797338 3.6730318 1.762891 1.8682235 -0.22931275 -3.0267491 0.20100303 -0.55445045 -1.2952054 -0.94678426 -3.1174111 4.641673 1.7743949 -1.7510544 0.46741778 -0.032806598 1.717117 2.2117488 0.2743823 0.2742737 -0.65048933 4.0158453 2.1433377 -2.060447 -2.3713825 1.8583313 -1.7843249 -2.5235577 1.0596911 2.1297348 1.5277973 -2.5970967 0.66319114 1.5287572 1.3968158 3.8275082 2.559276 1.6476355 -1.2766548 -0.8964161 0.5067135 2.6706114 0.9060575 0.9587431 -1.1004542 -2.654483 -0.048705928 1.4116797 2.3065462 -0.77259666 -0.9423891 1.223415 -0.057770826 1.6198722 1.8515565 0.15301274 1.3193675 0.47871464 -0.4385774 3.6572266 -0.6468509 -2.9329429 -0.7395517 2.9117818 0.5824643 -0.039402917 1.2874584 -2.0735028 2.6003318 -3.6834006 0.48883802 -1.2002612 1.8385589 -1.3924966 0.95522654 1.238424 1.6376563 -1.6748815 -0.18317758 0.34811935 0.29698455 1.3047813 0.29056588 -1.5611418 -0.41972637 0.37769508 -0.3642847 -0.9171387 0.7869954 0.57974374 -2.0975976 0.2623455 -0.34919277 -2.856806 -0.7781409 3.0098898 0.8916101 -0.43662137 1.3832016 -0.9327459 0.17557403 2.5135078 -1.788036 0.44133058 -0.3548989 0.031695783 -2.182507 -0.0046788417 -0.8063611 -1.0491853 0.36647195 1.7009956 -0.954564 1.6280285 -2.029018 -0.7314924 0.1599912 1.6876504 3.1311374 2.8551254 0.05674779 -1.2917943 -0.9086267 -1.6884978 -1.6617107 -2.7412992 -0.2510214 0.27027076 -0.11479162 1.8055596 -1.1467551 -0.007912993 -0.28202385 1.2749705 -0.14097406 3.8312593 -1.794758 2.3725216 -2.6865015 -0.5205405 -2.8976512 0.20268299 -0.040391617 3.110954 1.380913	Bromosuccinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. It is a dicarboxylic acid and a 2-bromocarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a bromosuccinate.
162350	-3.3518972 5.6302576 -0.061264217 -2.683529 0.900239 -15.674286 -5.0566845 3.2598655 3.94815 2.9125729 6.3533273 -10.946314 -3.4975603 14.507946 8.784165 -1.5853469 7.478997 -2.5362673 -20.71122 8.609169 -6.080395 -10.759754 -2.9022655 -7.857001 -0.41383728 0.68943846 -0.45227543 9.200504 -2.3122442 -4.088207 0.029092118 -1.7842104 6.5499964 7.0088935 7.257047 3.5306985 -0.5478032 4.7185316 2.626896 -1.9935646 -5.9484515 1.8675075 -1.8097018 -6.237045 0.7596929 -1.4873987 8.525688 -1.3075973 1.470837 15.53763 8.696114 -0.7809974 6.2274413 3.7733102 3.436884 2.18914 -8.701533 -1.941418 -4.720546 -1.7454691 -1.8970963 -5.710291 -1.4761643 2.1562264 -2.2617664 -0.7126894 2.37184 4.9650397 -2.8237188 1.3390005 4.137704 0.31567448 -2.996728 2.693623 -2.2883763 -6.7769184 -12.359758 15.072915 7.1523366 7.0454516 -1.0767003 -7.836098 -1.2419856 0.35545564 1.9863545 -1.3635391 4.041492 -1.6524687 11.743578 -5.723998 -0.64921826 -8.196896 -1.3640478 -0.003453168 1.8689494 -1.0042771 4.078499 2.7294354 -5.74298 -1.1797189 2.2501323 -7.440119 -12.748761 -1.8825393 10.219381 3.1081083 -0.2633931 -1.7392371 3.555674 -1.5190305 -7.900152 0.8300382 0.609661 -1.9486073 13.533433 -8.478888 -0.5355149 -0.7327541 7.0193224 10.651864 7.595964 1.4429274 -10.188426 -4.876284 9.614877 -12.328722 9.358607 8.993225 -9.724328 4.632385 2.4970596 3.929803 -10.962169 5.167264 18.333843 7.2969947 0.37080577 -5.511346 8.400365 12.406018 -5.424624 -2.7117164 0.95816326 7.4988575 18.959965 -7.28936 -3.9974535 6.361341 -11.995586 0.74685776 13.368301 -2.5767386 -18.363731 3.9797864 -5.17814 4.2507176 12.416462 4.3074718 5.4870167 -10.206127 -8.323143 1.3493348 -3.9757843 -4.313212 11.876092 -4.3884134 22.268969 6.901275 -5.3808885 -5.438409 1.8943019 6.5243883 9.841119 -3.9571683 0.68970203 -0.30316168 8.746559 4.104484 -4.818426 4.4114966 0.67685956 -2.0290823 -13.106052 -3.3774257 3.7730622 -3.7943795 -3.6569908 -0.5058441 0.621882 0.97885334 8.45969 0.8575551 0.27741903 3.157424 -8.123733 2.33041 4.108627 -1.2396722 -1.8377067 -1.5104678 2.582162 -9.840136 3.4722188 7.6680446 1.1766322 -1.2777267 -1.9428979 -2.4175613 5.566992 5.2453194 -0.9208783 6.280911 -2.5215368 -1.0177385 1.3949748 4.9846444 -1.6231875 5.8805428 0.27140695 -7.4730678 0.66213506 -10.699161 -5.5835214 0.5672454 -6.9310846 -5.297117 3.991919 -3.5061204 3.7103534 -4.4312835 5.1640925 9.807182 4.253943 0.009068914 -6.2243495 -0.76628363 2.000272 1.5988756 -4.7200866 -5.266075 -1.3066227 -8.801833 -7.3421082 -0.39342332 5.7227306 -0.99930745 3.8496423 -3.0129173 -3.9283357 0.985543 2.8684933 8.026979 1.0824451 3.4200745 -0.50154674 2.7959387 3.5721905 -11.650636 -2.1079266 -5.742722 -3.0347908 -6.876357 -3.840724 5.3527536 -7.9040065 -1.6163478 1.8728677 2.212361 4.2629566 5.969117 4.6546216 -2.332579 -0.6855528 10.939989 15.4176445 4.2102346 4.939558 3.2250655 4.6292453 1.1454984 -8.376968 -8.318936 -4.2078757 6.347485 8.952885 -8.010046 0.3543411 -2.4018748 12.204356 4.0064793 1.0432996 -1.4203733 13.59918 -2.187489 4.1361437 -9.356872 2.8298283 -4.319749 5.172991 5.240487	Isovitexin is a C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of an isovitexin-7-olate.
3976	-2.7788975 6.9482627 -4.0975404 -3.2276666 0.034216713 -5.645613 -7.8326445 3.3780303 -3.556673 3.0625951 4.8171544 -4.676028 1.6101851 7.2579074 4.397397 -2.6281533 2.1346364 2.1951485 -8.341432 3.0931656 -4.5656013 -2.2328746 -1.2152475 -3.6844146 -0.47688207 -1.6287339 -1.5341339 6.1588593 -1.7957956 -5.8747325 -1.9436189 -0.75738674 2.221137 2.987452 0.2162929 5.9725757 2.4322853 1.3164158 0.73301864 0.23616248 -1.3647655 1.9214939 3.164596 -3.7763212 -2.7015073 -3.7795827 6.789699 -4.0643682 -1.8368521 2.1465864 7.3106856 0.360945 3.2768223 3.7245717 -3.2613235 -0.9986466 -1.8332907 -4.6174865 -4.571729 -0.4098278 0.6218065 0.9321637 -1.7547886 0.03562787 -2.3362637 2.6918354 -0.3305257 2.497913 -2.7105136 3.7690878 0.5670961 2.8831477 -2.4094827 0.5328716 -1.6886746 -0.43075442 -3.594742 6.1653614 5.295782 7.8460116 1.4430408 -2.8768613 2.8794842 2.060975 -3.1968303 -0.8846858 2.323135 -4.2310615 7.704198 -2.9608598 -2.2612636 -6.2431264 -0.42136952 1.1432891 -0.18126231 2.507183 0.2439356 -0.22336838 -6.1997375 0.036163256 -5.002305 -3.8552253 -5.9497757 -2.994052 4.9500265 -0.15109752 0.7784227 -4.5247364 0.5125419 1.7736855 -4.26547 -4.7515655 -4.2376647 -3.4481878 5.4784846 -2.7537026 2.453533 1.076837 1.8397615 5.242891 1.7927456 -2.7303493 -5.843726 -1.5622184 8.835123 -5.1440554 6.241646 4.1218095 0.6332428 1.1308922 6.0321827 1.0373547 -5.809728 0.34729552 7.146051 2.9141326 -2.2010512 -5.3249145 0.23786125 6.8001204 -1.2368431 -0.2272637 -1.4248644 4.2704616 7.4287577 -5.127551 -2.770642 0.34188813 -5.8023243 0.14683364 9.52134 -5.600957 -12.08718 2.6211817 -0.82787156 -2.5499148 3.0914416 -0.8568028 -0.510432 -7.707664 1.160214 0.84742606 -5.511311 -1.4759089 4.5063243 -3.4045932 8.634974 2.139734 -2.4318213 -4.751338 -1.6041225 -3.976506 5.985036 -2.1159327 3.4881167 -4.9061975 2.3951156 -1.2226045 -4.503684 1.4464351 6.7463875 -0.30921626 -4.8076997 -1.7731882 2.9318902 0.5198986 -7.1847224 5.2328734 -2.8308806 -0.86392903 7.072775 -1.720373 0.12803769 -3.1836026 -5.1719737 -2.8997412 3.2701287 -1.5849953 -0.58841085 -1.402395 1.1568266 -10.434259 1.1075687 3.218137 -0.03516321 4.127316 1.2436624 -3.9737468 7.094367 2.3925586 -0.15516096 10.054796 3.5602388 4.1309075 4.995459 0.98200446 -2.9142327 2.8784318 -2.0204046 -2.2767563 2.742779 -9.700165 -4.8391104 -2.6752775 -5.8604293 0.36052382 8.399475 -3.6109662 2.0765493 -4.914534 -0.5389326 8.196817 4.030065 -3.9129062 -0.8102497 0.76676637 -2.5268161 -0.6078767 3.139958 -2.2744722 -1.8940219 -6.1849246 -5.7541056 0.21600859 -1.007505 -3.5490344 5.2693105 -0.98221254 -4.5612836 1.0683241 3.359755 5.0229025 4.4013205 -2.0571444 -4.209292 -0.42152926 4.6141934 -3.007883 1.1214391 -5.495359 -1.7447248 -3.1606843 -6.0447264 5.2219996 -5.6550684 -1.0896069 -0.7845933 2.1634994 -0.13810442 4.2581673 2.4603584 -0.40297437 1.5521685 8.206407 9.220863 -3.8330264 3.8946557 5.015511 1.347223 -1.6419806 -7.6260896 -6.8664465 -3.414702 7.1742315 4.282872 -2.4637508 2.5922174 -0.45789078 3.9452953 -1.4888077 1.2158512 2.6799445 5.243396 -1.7009844 1.8333335 -3.5428705 3.254785 1.3149259 -0.7136794 4.384495	6-anilino-5,8-quinolinedione is a quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has a role as an antineoplastic agent and an EC 4.6.1.2 (guanylate cyclase) inhibitor. It is a quinolone, an aminoquinoline, an aromatic amine and a member of p-quinones.
126843500	1.1664189 5.1886673 0.88507473 0.1880188 -0.5198062 -7.3913226 0.25180915 3.0475533 4.385901 2.6443167 2.3131292 -3.0069728 -2.2883093 3.4351056 0.6681597 -2.415679 1.7978607 -0.7619909 -8.878922 3.6774673 -3.9331315 -6.5804586 -4.932776 -1.7456274 -5.166773 1.3176934 0.598806 3.5669153 -0.8828415 -2.990733 -0.26515743 -1.8342686 1.8774972 3.4910736 6.313006 1.4358046 0.07207821 3.3320978 -0.7447906 0.070204094 -4.8709755 2.1193287 -0.49607086 -1.6532528 -2.3620605 0.33719134 2.4307032 0.1354407 -1.3281013 3.2752879 5.8111506 -1.5372691 4.5527015 1.9143287 5.2053976 -0.8898222 -1.77499 0.1331704 -3.1468718 -1.1964322 2.5946562 -2.8262954 -0.20303756 2.7170606 -0.51752806 0.6095184 2.9545732 2.4781277 1.7446487 -2.55357 0.0048131794 1.7391133 -3.9404733 1.4067123 0.8588838 -1.347163 -6.0160704 4.6157823 0.539217 1.1368209 -1.1953819 -3.8988433 -0.67171204 -1.0096502 0.05422584 -0.8153291 4.941044 1.5648605 4.1704636 -1.522726 -0.8469776 0.078177616 0.62671775 -0.10947805 -2.902123 0.29891735 6.065522 0.88530475 1.2793747 -1.3509425 3.4869933 0.49953705 -5.589918 -0.7034731 0.7454481 -0.34218454 0.7781955 -0.96254534 2.3166492 2.5377004 -4.182898 -0.10872291 0.25866136 -0.7512032 6.8246164 -0.96673805 -1.370336 -1.5920324 4.4358993 2.4448743 5.355895 -0.7527843 -8.157758 -1.5330539 2.7393043 -6.803152 6.923958 4.247196 -2.0804694 4.4548965 1.9671648 1.7624325 -4.5706415 4.3513074 8.657442 2.2009742 5.606257 -0.53694963 5.296198 4.8519144 -0.24623582 -0.20135476 -0.6400867 2.6275911 7.8005085 -3.2609735 -1.0829996 6.8841944 -4.204998 0.26850682 4.763703 1.0959328 -7.302833 -0.5497943 0.14441097 2.0028217 6.992548 3.7489185 5.1878753 -1.947636 -5.052316 1.8707408 -4.5471225 -1.1593187 2.2264633 -2.806136 9.399858 2.486164 -6.2456136 -1.5163382 3.2860732 4.9188423 4.3840065 -1.8219697 -1.8443629 -1.4705318 5.0004807 3.8755336 3.2831542 0.93296623 -3.132627 1.0199833 -4.256928 -1.5431561 -0.02441042 -1.7473067 2.2413547 -1.6072019 1.9458945 -0.80979884 1.4428079 3.8717535 1.4657326 2.097205 -1.8094965 2.029275 2.0357993 -0.622684 -2.1861868 0.6553696 -3.6872275 -3.0116813 2.8940232 6.1095443 2.203817 1.8029084 -0.23666696 -0.20536688 2.5877767 4.21754 1.2327411 -0.9574631 -1.7250344 -1.4393502 -2.5893245 1.6888776 -0.26345757 1.2137833 3.8761988 -1.1212953 -1.5914923 -3.392584 -2.0042484 3.381651 -1.6535664 -4.990677 -1.931995 -0.36088082 0.408249 -0.84903586 0.3221217 2.501022 1.7597095 1.1888819 -1.0296863 -1.0467912 4.8242545 -1.7785213 -1.9943452 -1.9820664 -0.9302281 -2.1683547 -1.9720786 -1.3785778 4.8697643 0.12956133 0.09633206 -0.6074944 0.021148533 -1.6215899 2.7268276 1.5911014 -1.2149096 1.6913376 0.746508 3.2671278 0.5332831 -5.5476565 -2.0766172 0.4594251 -1.5695833 -1.463534 0.7864246 -0.565344 0.773898 -1.6748582 1.403248 0.27114892 2.0899773 -0.053678602 1.3690851 1.1097652 2.5888796 -1.3736688 5.886531 4.502165 1.1468866 -4.1748734 1.7037807 2.457608 0.13421655 -3.1718478 -2.4112296 1.1626527 3.6824422 -4.557331 -1.4092118 -2.3599763 3.651287 0.8901471 2.1376822 -1.830792 5.3796177 -1.1308979 1.6545694 -4.470694 -1.1665543 -0.26348305 2.072157 3.707664	D-xylono-1,4-lactone-5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylono-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-xylono-1,4-lactone-5-phosphate.
135886630	-1.1660779 2.7458835 -3.575296 -0.13838099 -4.690077 -2.2210808 -0.91549003 -0.05967369 -0.44412994 1.8203721 0.73897636 -4.3478975 0.489202 2.7847762 -1.1636746 -1.795654 -0.104960114 -0.81326187 -4.65515 0.64276695 -3.4176326 -2.9864287 -1.5577383 -2.9807296 -2.6291862 0.2622749 0.9395938 4.2320185 -1.5643054 -3.2538264 -1.1446 -2.5466504 -0.26577315 3.8530178 4.148742 1.7987504 -2.2516809 0.17578016 -1.6410742 1.4666408 0.94811094 0.3264295 -0.25229695 -2.328661 -2.7474515 -1.7988082 0.8771419 1.0990149 0.572205 2.241483 3.8601248 -0.6300341 2.0871844 3.8886914 0.6712029 -0.53189015 0.7013254 -2.384586 -1.5045338 -1.5201769 -0.8610954 -1.0520949 -0.32400075 3.3659022 -1.9780517 1.4119024 4.174206 3.1895616 -0.052469537 -0.8004547 0.5812136 3.0861478 -4.668309 -2.910933 -0.41169575 -2.487564 -3.8799865 3.7241788 2.9972425 2.8130991 -0.38693786 -1.6953759 0.13735466 3.97367 1.3162878 -1.0631106 1.2024826 -0.25268242 4.7273526 -2.9094412 -0.59275526 -0.49126995 0.019624457 0.31500855 -2.446299 3.7588363 1.7222174 1.0249499 -0.7828934 -0.4430828 0.49366677 -3.3653626 -4.525905 -0.5332343 1.9986409 0.12710449 -0.3046903 -0.7927769 -1.5646645 3.2671013 -2.2841756 -2.8078976 -4.097807 -1.8335916 2.5157092 -0.03613603 1.5080416 0.4659469 2.5240197 4.2898617 2.4108398 -1.2187636 -3.002094 -0.483621 2.1798823 -4.6047845 5.560914 2.78895 0.36154568 3.3158402 5.776905 -1.9289482 -4.5467334 1.4567626 5.5753765 0.4586407 2.8976214 1.7875137 4.5034986 3.4626677 -2.111814 -1.6466836 -2.9173028 3.5619354 4.249522 -2.7725198 -1.3288714 2.070018 -1.6612496 -0.69146997 -0.71886843 -1.3642025 -8.769477 1.3202784 0.8384539 -3.0943909 3.993543 1.4686201 1.0274036 -2.8293178 -2.3710294 1.8372228 -3.9751406 -2.448358 1.095737 -3.1041546 4.3879685 3.6705687 -3.6275117 -1.4890474 -1.7613494 3.443046 1.6892705 0.30827597 -1.2547823 -2.8898623 2.6053596 5.3676453 -0.587661 -0.9480749 1.0507854 0.86621165 -2.752111 -1.2597113 1.373861 -2.358525 -2.436963 3.1429904 2.7251055 0.9685713 2.0834959 4.216361 1.3862528 -0.62409544 -0.67465276 0.07962453 3.2198324 0.5937709 -0.2401129 0.31760904 -0.29922923 -3.0507607 1.6681821 4.4207425 -0.069356814 0.97946566 1.8286121 -3.1904197 1.8288571 1.1182644 1.1457576 1.1224095 1.2761945 -0.2789982 3.4524884 1.1804124 -0.18335286 -0.057243176 -0.95670795 0.39517373 0.5961656 -4.188586 -2.3573904 0.49823505 -5.861478 -1.1752725 0.76191044 -0.89822286 -1.7745672 -0.57389104 1.1823857 2.857099 0.9413622 -1.6965995 1.6961929 -0.8335691 1.7933652 -1.0302392 1.2411903 -1.7336566 -0.12817788 -1.8453661 -0.1911917 -0.10949814 -0.3986001 -1.3185906 1.4592104 0.110175714 -1.5385787 -1.0627204 4.581707 1.2260035 -1.0741601 2.1397722 -1.5606004 0.81451285 1.9436945 -1.1856966 -0.25728053 -0.6263259 0.28157562 -2.1902814 -4.102434 0.55143017 -2.3936033 2.0668209 0.95248115 0.9123194 2.4177387 0.85693794 0.69631124 -2.8307264 -0.0110593755 3.5970957 2.5077872 -1.7009999 2.8280642 1.8337221 0.9456213 -3.4091878 -5.7779756 -1.0511651 -2.0788808 2.4772613 4.169204 -2.4858475 -1.5739166 0.2664619 3.8421469 1.4140664 2.5928764 0.065947555 5.055632 -2.903162 -0.65417403 -4.7980623 1.1678666 -0.3145028 -0.16548766 1.6407417	Tenuazonic acid(1-) is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is a conjugate base of a tenuazonic acid.
5461049	3.1086228 2.0286617 -0.18411107 -0.90921277 -2.8349435 -0.7865278 -0.8920884 0.021237507 -1.5680963 1.1420087 1.1043907 -0.7816749 -0.7330662 0.10654676 -1.9529271 0.7909148 1.9706516 0.96584034 0.66282696 2.1710176 -3.2123432 -0.21129388 -2.5357256 -2.1148498 -1.9666667 1.2942885 0.67651117 2.5521991 -0.44268775 0.42630056 0.21021184 0.5312737 0.9649103 2.412104 3.2105403 -0.8785039 -0.30043375 -0.537683 0.35206056 1.5014672 -2.1964412 0.86841214 2.179771 0.6546924 0.3829702 0.49930206 0.6286515 -0.8275592 -1.8431429 0.25451785 2.179238 -0.5096563 0.06319824 0.6148357 0.66963625 1.9718468 1.1227294 1.0493345 -2.2307978 0.48425812 1.4182338 -0.8265555 -0.5564843 1.933533 -0.52492404 0.6119839 -0.066029996 1.9895464 1.168742 -1.9032458 -0.21815217 3.1373775 -1.4901457 -2.944788 0.36200416 -2.8660436 -1.5238271 2.7566006 1.7522088 1.2628095 -2.0777385 -3.1572056 -0.7521353 2.3566222 2.7651796 -2.32857 0.272882 0.005750194 3.874843 -1.5134406 0.38871253 -0.53491426 -2.1572213 2.4951458 -2.7112617 3.0396175 -1.2856584 -1.2030693 -1.3672287 -0.27794677 1.6050689 -4.2406235 -2.9125395 -0.98995256 2.1155932 -0.13623068 -2.6685333 -2.2674086 -1.7966342 2.7209623 -1.0767956 -0.12513874 0.8653102 0.84315705 3.4969306 -2.9168017 0.60106957 -0.4786735 2.4192083 1.7891141 0.25096047 -0.20814823 -2.819962 -2.1426919 2.741313 -3.2561648 4.5020275 1.4906499 0.45178697 2.3575497 1.7091736 0.62722397 -4.9264083 3.0797873 4.212618 1.1352196 3.1226614 0.3726371 2.8378012 2.2176676 -0.10578356 -1.2219727 1.1284075 3.8385775 1.297016 -1.1730661 -1.3365738 4.06819 0.1543605 1.2654405 -1.7147948 1.3012145 -1.6119192 -1.2521144 0.39456835 -1.3262743 2.7377708 0.19730966 1.6893924 -1.9258798 -2.982404 0.1835115 -3.7616425 -1.3857569 -1.9439372 -3.8271 3.9024746 1.6034029 -0.8565036 -0.56912076 -2.2217171 0.07948691 1.489085 -0.6015907 -0.026614517 -0.42796427 -1.2326317 3.0297446 -0.17410432 0.49919963 1.3950893 0.77006143 -2.474166 0.8906381 1.8002121 -2.1240888 0.5619434 -0.29811978 -0.12983677 1.1618725 3.7400753 2.9972599 2.8894475 -1.1950737 -3.0807445 1.0081311 1.5110265 -0.38589096 -0.41606414 0.17596582 0.9542582 -0.49415046 1.861089 3.3765604 0.59626496 1.9243903 1.4601461 1.2463018 -0.7914745 3.7502975 0.8555967 -0.7395197 -0.2742604 0.20402971 3.7006323 0.5144635 -0.66277057 -4.1056967 -1.2475548 1.4510176 3.0267644 -1.7431049 -1.5143806 -1.2095348 -0.9857824 -2.5871637 -0.29969943 -0.9217856 -2.10164 0.86635137 -2.7694507 -0.34642836 0.6380228 0.047511637 1.1340114 1.6284529 0.7597186 0.64197683 0.81649387 -0.7961098 0.34746456 -2.8513622 -2.9299028 0.41753727 -1.7823855 -1.0569216 1.8183805 2.3227413 -1.2392479 -0.06933726 2.9155867 1.1644399 0.1982605 1.1289806 -0.9867021 2.7958608 2.8644996 -4.2142534 0.7144453 -1.4160168 -3.3266137 0.5251524 -1.443228 0.56624043 -3.5040488 -1.2166649 -0.6607977 -0.709443 3.8510096 1.4057937 -0.61684036 1.0659039 0.71264875 2.4054735 2.3343081 -2.0719228 -0.7071685 -2.3203363 -2.841907 -1.986067 -2.9765627 -2.165207 -2.0413866 -0.69183946 0.5342114 -3.4168718 -1.4823939 -1.4371645 2.0637455 0.17171158 2.5457902 -1.3617585 2.7217226 0.017972857 -0.67583776 -3.430476 0.022313327 -1.8744818 0.78585714 1.8082136	Pipecolate is a piperidinecarboxylate that is the conjugate base of pipecolic acid. It has a role as a human metabolite. It is a conjugate base of a pipecolic acid.
21891501	2.0464244 2.6910155 2.4027002 -6.9331837 1.1424294 -4.2988863 -1.5401375 5.6140466 -4.396321 3.366247 3.819113 -7.2065935 -0.116904125 -3.4743125 -2.3622055 -4.6217136 -2.0708032 4.49677 -6.7275615 -0.63280505 -5.6376853 -3.7452238 -1.3009683 -12.282835 -1.6939554 7.9864297 1.0903822 7.0528526 -4.7707825 -4.7515545 -0.051056862 -5.3367324 0.025341172 5.1218185 5.692202 4.5902815 -5.0023084 13.34416 -2.390923 7.663666 -3.0848718 -8.675049 0.35643235 -0.9356069 -8.719096 0.52114415 -2.5777824 2.9749525 -1.0157515 5.720948 6.0448537 2.967904 5.4074 5.3399305 4.1564116 -6.3020287 1.9542582 -1.7626432 0.75082123 -2.376008 -1.7076406 -8.788224 0.45266965 9.622109 5.432829 -0.10764903 -0.85590845 -1.2478641 2.6762636 -2.6370926 0.2036948 -1.4046856 -3.525149 4.7394032 -2.8746917 -0.664411 -0.26067102 4.636689 0.33856627 0.5422435 -5.837822 -3.3640985 -0.21035954 4.700984 2.1718607 0.23499331 2.5089014 3.8676333 8.986139 -4.408382 1.5761225 6.6351786 4.664024 -1.0807353 0.20011508 -1.451916 1.1769357 -0.26656744 3.8584461 6.9006515 4.921522 4.0971394 -4.8128915 -0.9634439 -8.448216 4.7335687 1.9598655 1.661302 4.243743 7.5039296 -4.173355 5.9451337 -6.65455 -1.3605363 2.033216 -1.5768616 -0.07209748 2.3296416 4.6367083 8.862337 10.723846 3.2928698 -7.4458923 -0.71501094 2.2425747 -11.756632 5.55825 8.60715 1.2706432 4.413824 9.82802 -7.1206675 -3.2356467 3.0401416 5.624657 -1.4966507 4.9885383 2.017936 12.745015 -1.1841922 -6.6122975 1.697013 0.9231111 5.2520676 9.994773 -12.781053 -5.017954 9.996447 -6.656633 1.9123863 3.811858 -0.19838813 -5.6142864 1.7483093 -5.099729 3.935912 6.3270993 8.892685 12.733705 0.2813739 -9.380095 2.0118804 -5.1781263 -6.944078 6.605431 0.2726727 5.0852604 8.308754 -3.9391391 7.0206747 3.4486353 6.6237135 -0.8919612 0.40650433 -1.9833535 -1.2202121 11.389003 4.553192 -10.43359 -11.883339 1.7908306 0.76973236 -4.3611765 1.5368971 5.8367305 3.5585816 -1.7639321 1.0683771 4.4866095 8.320184 3.405284 11.427233 -3.3233309 0.5419023 -2.5053906 2.1813176 0.61058486 6.608664 4.634148 0.7906144 -7.5716753 -1.2329158 3.8165998 4.7732587 1.3802111 -7.966041 0.98788625 0.7694667 0.11721494 0.9432138 -3.7524815 -0.770457 4.137702 -8.602234 0.92333215 -2.2959871 -7.877395 -1.7148145 7.6087675 -3.1095245 -2.797478 4.650145 -5.017581 4.7340736 -15.909257 1.0517838 -3.4360256 0.7432887 -6.1150146 6.1928163 -1.0029403 1.4682047 -5.8243713 -3.3288422 0.31433678 0.3398102 10.34717 0.45007128 -3.0723867 2.1910288 -0.041635126 -3.7002447 1.9559783 -2.6405835 3.7841988 2.8629432 2.7015913 -1.6231233 -3.687878 6.068985 6.2469444 -1.1033665 -1.4662884 2.339361 1.147967 -2.6309152 5.5525994 -7.599414 -6.481463 -4.671435 1.1454042 -6.0444293 0.4194316 -3.445575 4.5092683 -0.04019326 0.866942 -6.338227 6.963519 -3.089392 -5.79714 -2.358444 3.048916 3.417233 1.0732609 9.927839 -2.7955039 -4.5370145 4.8053923 -4.311359 -5.1518717 -1.5755105 -2.941087 -4.2421365 7.9898343 2.299236 1.4146887 -0.12127584 5.895817 4.999952 8.320695 2.508865 4.8747225 0.37687594 2.839874 -6.853215 5.2543845 -0.56944406 5.596271 5.1509995	18-hydroxyoctadecanoate is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 18-hydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 18-hydroxyoctadecanoic acid.
6421	-0.010311995 1.8736411 -0.8213443 0.33146888 -2.2130165 -0.8647154 -0.0066871643 -0.5741984 -1.0921074 0.41554126 2.3504155 -0.17378165 0.42267817 -0.7547398 -0.5860947 0.9881773 2.351392 0.062754825 -4.577972 2.23321 -3.2443078 -1.9613214 0.55242896 -1.7546585 -2.6657965 0.39154413 -0.8529682 2.4997468 0.8979316 -1.2947971 -2.427611 -0.47237578 3.8549376 4.0795665 0.81473684 2.7786782 2.1121304 0.24407521 1.372671 2.1355312 -2.5352237 -2.0410767 0.33775777 -1.994847 -1.4474878 0.51952124 2.3295834 -2.9500525 -2.3164468 -1.0294065 1.9863484 1.2203991 2.5741699 1.0585867 3.3862243 4.973986 -1.6027606 -0.009676829 -1.4437013 -1.0347967 1.7294476 -1.0001779 2.0333955 3.1452122 -0.939101 1.2114974 1.8142985 1.0191612 0.6577462 1.1926973 1.0541455 3.613608 -1.8574824 -0.50992155 -0.7170211 0.2374324 0.89579713 0.18340488 2.4577804 0.81543684 0.26104757 -1.3015388 0.84728223 -0.07253729 0.42803836 -2.035813 0.37654185 2.4934635 2.0851624 1.1840637 0.2271369 -1.6653707 0.5285369 1.9680264 -2.179581 2.2902546 0.37870732 0.029759344 -0.90357965 0.45867038 4.1208634 0.55523837 -1.5400721 -1.3559848 -0.62111425 -0.5433114 -0.9488535 2.8996768 0.5448691 3.4405813 -0.6619892 -2.2679117 -1.3223511 -1.8036587 -1.739741 0.7330619 -0.30742347 0.5454873 -0.64039147 -0.013369731 0.1926142 -2.8858635 -2.3801463 -1.190662 -0.88190585 -0.29309386 2.1436863 1.2452756 -0.41693416 1.9197297 0.6546798 -1.9531668 -4.2280145 3.0409887 2.9464545 1.3090827 1.46938 -0.1319536 3.2658856 -1.4385817 0.45929128 0.44941542 1.0125982 1.1007309 2.2998495 -4.1290545 -2.2291684 3.106829 -1.20821 -0.13519627 -0.02764594 -1.6947863 -1.3542401 0.5707281 0.89966464 1.2558072 3.620538 0.23111738 -1.5371764 0.47927338 0.17273161 -0.013695203 -2.947227 -0.19078961 -1.8571533 -2.3517642 6.1273317 2.426261 -1.9801015 -0.6042974 -0.35292473 0.82611096 2.1319842 -1.4634688 2.038627 -2.5986526 3.5191212 -0.9623252 -0.5664531 0.66534144 1.1322283 -0.34728295 -1.3337206 -0.8606039 1.3535423 1.4324772 -2.861507 1.6795439 0.72841465 -1.6671518 3.159864 1.9725544 1.4538453 -1.4546556 -0.3802961 1.0942559 2.453584 -2.2727785 -0.54866093 -0.3521624 -1.0932143 -1.3221016 2.2003036 0.91386706 0.21435446 -0.19083372 -0.3906997 -0.88879824 0.86057806 0.056128368 -0.7060386 2.4871273 2.0247004 0.44991034 3.341038 0.27793875 -2.0116305 0.47710583 1.0787523 2.4850843 2.1547425 -2.3206325 -1.0815524 0.6474982 -1.6605446 -1.6638871 -0.22914317 -2.9663749 1.7099755 -0.6333122 2.8325183 2.392111 0.96014017 0.96404254 0.44410443 1.0211012 0.6095581 0.34082252 -1.8280516 1.5273751 0.54648703 -1.4949104 -0.5957593 1.9127475 -1.4727123 -1.2768545 1.1143577 0.23618898 -3.4047937 -1.4116213 1.0609884 2.213099 2.1553416 0.87657547 -1.8955927 -0.9157243 1.237182 0.26106894 1.2342334 -0.28047875 -0.12375261 0.7356773 0.30387425 -0.38386926 -0.34305823 -1.8469896 1.6761929 -0.28262597 1.3763635 -0.42337567 -0.40056238 -0.06702444 1.8420131 1.386436 3.704339 -2.3665903 -1.0354316 1.1085895 -2.5545764 -0.17817304 -2.978086 -1.2693437 -2.6216443 0.35034305 0.33524537 0.028764367 -0.33439142 -1.1317264 -0.2988575 -0.057259277 2.364345 -0.092060685 0.35443243 -2.988168 1.7617099 0.33517286 0.3125727 4.586693 2.3394694 -0.9190307	Trichloroacetic acid is a monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a trichloroacetate.
56927872	0.7766884 3.519364 1.0562394 -5.914793 1.3302308 -5.018265 -0.85539055 4.7457724 -3.9328208 2.8630252 2.5850205 -7.937067 -1.0480101 -2.3099625 -1.3248289 -3.086139 -1.4524677 3.1305337 -7.5451746 1.1067281 -5.169064 -4.3389354 -0.46771348 -10.973198 -2.0564036 5.6713104 1.2400934 6.5635023 -4.502262 -4.5018187 0.7001391 -3.7994 -0.8314674 5.1834335 5.3149366 5.3035226 -4.3582106 11.404474 -2.537203 6.1119857 -3.219567 -5.7435527 -0.45932475 -0.72575843 -8.360331 0.3956901 -2.066034 3.2550669 -0.36928597 6.820602 4.6206493 3.3859365 4.1518946 3.956733 3.3976405 -5.2405653 1.9290526 0.04500501 0.99808246 -3.2113676 -1.131582 -8.992449 2.6458113 9.245207 3.678262 0.08336353 0.24829218 -0.94766766 1.5970274 -1.3923904 0.52654094 -0.33434927 -3.4022586 5.131387 -2.2471116 -0.28518385 -0.66308177 5.0595675 1.1076843 1.4100046 -6.121254 -2.5635386 0.2530225 4.733087 2.5380137 -1.7153131 2.8243423 3.1806304 9.527703 -3.5234096 1.1059059 4.4657044 3.7466414 -0.58298516 0.891043 -0.5770547 -0.02745986 -0.73506904 2.5131705 5.2897506 4.412659 3.6306126 -5.041084 -2.2007957 -5.720055 3.5666218 -0.354612 3.3613777 2.4865124 6.7265315 -4.2344894 3.8135786 -6.3200455 -1.5709504 1.7064617 -2.2284334 -0.8008218 3.9385266 3.7644246 7.916244 8.003805 3.903466 -7.051108 -0.74395204 1.7007136 -9.237727 5.7952075 8.602498 -1.248467 3.409451 8.754577 -4.7833285 -3.7946236 3.1560423 5.6094375 -2.48612 2.7974806 2.2276812 12.398869 -1.1569792 -6.6614575 0.7513784 0.37535802 4.782755 9.472648 -11.80504 -4.439479 8.369287 -6.1037107 2.1453032 3.4513128 -0.9642835 -5.871025 2.6553476 -3.8822856 3.700067 6.55828 8.476923 11.508956 -0.014493562 -8.229006 1.3271725 -4.2440624 -5.9680715 5.2766113 0.20358086 7.008067 6.368062 -3.3329108 5.632738 2.6967175 6.740634 0.4494679 0.15586752 -2.257156 -0.4323129 11.190951 5.128047 -9.818331 -10.892878 1.0223093 -0.4251699 -5.2082787 1.3960354 5.6773443 3.8291817 -2.0648122 0.71311957 4.9629583 7.0483356 3.65798 10.124045 -2.5346792 0.26883408 -1.0834234 2.445004 1.5889406 5.21013 4.0901566 0.62419355 -5.9836106 -0.87115973 3.1070726 4.177234 1.8236415 -6.5950685 0.7925212 -0.055359624 1.0277096 1.4423847 -1.4058641 0.05885546 3.2601845 -6.9889774 0.32110465 -1.5353163 -6.7315545 -1.3426908 7.2189445 -3.9015129 -2.8769798 4.870788 -3.5460947 4.9384117 -14.35615 0.9250856 -4.289374 2.5329564 -5.025579 5.989666 -0.03345091 1.81592 -4.58126 -3.1590288 0.77862203 -0.2469472 8.69889 0.9004043 -4.2277694 0.5131191 -0.5583496 -2.7912042 1.9476323 -2.1636539 4.739277 2.272854 1.0061977 -2.2794015 -4.0966907 4.644464 6.1963105 -0.10405325 -1.3946362 2.771847 0.32141465 -2.8035884 5.687466 -6.5393677 -5.3749647 -2.5261145 0.6991278 -5.9108553 0.30256453 -3.0103343 3.892184 0.42392144 2.1289413 -5.325078 6.1626196 -3.0892246 -3.8862846 -2.1701639 0.84726006 2.266328 2.78575 8.762648 -3.6730003 -4.5535994 4.165461 -3.6387873 -5.1004934 -0.7432319 -0.9584795 -2.4600327 7.241403 1.1711096 0.7772747 0.27879038 5.486746 3.5030367 6.2135034 0.8868019 5.2706523 -1.3448027 1.6191287 -8.067197 3.9869025 -0.5720517 4.913352 5.1377025	3,16-dihydroxyhexadecanoic acid is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 16. It is a dihydroxy monocarboxylic acid, a 3-hydroxy fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 3,16-dihydroxyhexadecanoate.
5281327	6.986038 7.345185 -2.9573832 -4.536749 -6.9411488 -8.600222 -8.107336 -2.5422714 -0.4226845 9.140915 8.046176 -8.247317 -0.56389904 14.03669 3.6304364 1.606597 8.840242 -3.473621 -11.182292 8.220589 -10.243346 -9.03505 -9.72981 -2.7941036 -12.553673 3.422698 1.7325675 19.157442 -1.1970555 -6.7695246 2.6863146 1.3970166 -3.604827 7.560016 15.81503 1.3813683 -1.4557161 2.5584972 -8.422584 1.3533103 -4.382037 0.8955132 11.2340355 -0.28319752 -2.247937 -4.453393 4.8084393 -2.78205 -2.3831015 6.5065966 8.21298 -3.955613 6.08996 -1.7903634 2.5852327 6.5183644 2.8315606 7.49282 -0.9377632 -2.0084424 5.3883677 -10.294586 -2.9849293 13.258315 -4.526655 -2.6804204 4.060171 6.7157593 2.1431253 -6.5062056 -4.645313 6.126305 -7.627316 -2.976968 4.0863476 -5.730186 -5.084871 10.871452 4.3161526 6.461348 -3.6655767 0.3593345 -0.31082007 10.751988 3.4820235 -9.279666 3.6176891 -6.152274 15.6471195 -6.8839197 3.420601 -4.2081842 -2.7609391 2.184525 -2.781418 8.262983 -2.9485621 3.1024861 -6.0540495 -1.1964955 1.8469406 -10.983271 -7.960617 0.84448785 6.0622973 3.7464504 -10.803113 -6.4797115 -6.567394 8.071768 -10.327912 -0.6538323 1.3606226 -0.8630363 5.941241 -5.815011 -2.0946505 1.6663626 6.2050524 9.744648 5.440955 3.5958552 -1.8697283 -0.16501088 8.661 -13.949856 12.42589 7.3355126 -7.0645175 7.095084 6.6711836 0.64451706 -10.40492 0.36530644 7.713311 0.9729527 4.867561 4.540706 9.612542 6.272105 -6.6023526 1.4914072 1.0095823 5.839143 0.44463587 -8.661347 -6.1137 4.781276 -5.360103 -0.4638554 -5.679066 -5.200595 -8.59019 4.900397 5.640933 -4.993612 2.9269571 5.8524413 6.5390506 -4.8764415 -5.8505993 3.9713302 -4.94463 -6.2440286 -12.053804 -1.2838354 7.3464437 2.0910676 -3.3620625 -2.7409627 -3.1462011 7.43618 -0.4937 2.8919551 -4.114796 -3.827243 0.5667543 9.952981 -4.2295833 -0.40269288 -2.194471 7.6409893 -8.263241 -0.52202356 7.4620996 0.83046293 -2.843349 -0.12460233 3.3323684 5.930561 8.090004 8.915183 6.063816 -9.290749 4.5829716 1.3454268 8.325093 0.41450307 3.9824653 3.8908658 6.741313 1.8384798 7.063959 7.122097 5.2372293 6.351711 3.3488133 -2.785921 3.168857 3.6256802 1.2691972 -3.1934352 -6.0984426 -5.7497687 0.9058167 4.7659054 2.945577 -4.06063 -1.7812952 0.23213592 5.0456476 -6.929642 -3.491731 0.010244691 -0.44104448 -6.3312883 -5.630678 1.7869709 -1.7887366 8.851937 0.45762613 0.3134656 5.9299135 -2.7409232 6.2589045 1.2765176 3.761272 0.18506098 -1.255754 -10.670614 -8.492999 -0.60455465 -1.5270313 1.1254959 -4.4458284 1.8423604 -3.4386904 4.288133 -3.2996502 -5.77303 3.6477747 2.0796556 -1.5262879 4.463891 0.9778177 6.2184405 6.974479 -1.8261064 0.34755462 3.9084034 -5.9001493 3.3325253 -7.0080175 0.17249729 -5.2932096 -1.8591796 4.5163374 -2.199279 5.373918 -1.360969 -1.9577537 -3.6428819 -6.648605 6.7827687 8.138339 -1.6459978 0.9476719 0.64167655 -0.9515498 -8.332788 -11.042429 -0.38118786 0.60601604 4.68507 2.7266955 -6.203511 -14.088202 -1.3432379 10.809324 5.3843207 3.0900197 0.2176103 12.817847 -3.4665864 -6.0766044 -12.043614 -0.99407446 -2.8855212 0.3278573 3.3653498	Brassicasterol is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor, a biomarker, a human metabolite, a plant metabolite, an animal metabolite, an algal metabolite, a sterol biosynthesis inhibitor and a marine metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.
16737469	-3.468115 7.0464134 -2.3172007 -10.750306 -1.5638977 -14.279957 -7.824123 4.7869234 -13.538636 8.267711 10.657068 -14.99269 4.966739 3.0239248 3.1641684 -8.123752 -0.27131134 -0.19672139 -19.38984 9.134081 -12.704876 -5.089585 -4.434976 -15.960913 -3.5398753 3.8472903 0.6174818 15.172032 -4.354611 -17.246077 1.7077355 -6.1430526 -4.736665 12.353606 9.009931 6.0804243 -2.4874315 12.713333 -0.10249693 8.336899 -4.726848 -1.8141041 0.4644447 -7.712634 -11.97657 -6.0340056 5.5934715 -3.0982165 -3.1083436 9.853145 14.563662 -0.6807143 7.0554557 7.25627 4.7666507 -3.3812451 4.3866076 -5.263138 -6.1714993 -2.4305766 -9.157044 -6.7035627 5.113346 16.13249 -7.19102 8.702327 4.698735 -2.7387304 0.6381893 3.5393147 -2.627047 8.112847 -13.5427885 3.6584637 -8.966528 -1.2969435 -6.99222 4.74731 7.72787 16.313992 -5.9890556 -1.3246715 -2.2471206 9.79902 4.702439 -6.1764383 6.5720105 3.2365808 14.7534075 -0.5945307 -2.4751005 -2.4559548 -4.230433 3.4704142 -1.8170362 3.833867 -1.5464251 0.15493776 -4.353588 1.2643868 1.470958 -2.458109 -6.433796 -5.2103224 -2.45106 1.5795194 -1.4794266 -6.99954 -3.2424285 9.469067 -9.838586 -9.250728 -18.064817 -3.7634819 5.933381 -2.5525959 7.054735 12.655592 1.213778 11.612422 7.8088903 -0.23187529 -6.537443 1.279445 10.789447 -19.29146 18.14354 18.183895 2.1208687 3.287095 22.882854 -3.900908 -17.199135 11.139424 8.888659 0.6807803 -3.8367133 -4.509877 13.144453 -1.2883334 -8.500315 -0.23485693 0.54812 5.8141084 15.714778 -17.803871 0.219059 4.6748867 -12.358126 2.0519972 7.859112 -9.974037 -18.377098 7.0955906 -1.1237543 -5.8919697 6.260652 2.6707327 10.041603 -8.925385 -11.115204 1.7415221 -6.9570427 -10.404591 5.735381 -7.81817 20.931053 14.255101 -7.446015 1.1242793 -1.8659664 8.628065 6.8387275 5.562547 3.1159005 -13.104764 17.114513 9.537919 -23.558502 -17.738546 13.792022 1.103514 -9.830646 2.5894823 10.825703 2.8611712 -14.424979 10.41254 1.1462576 8.093625 16.242517 8.048436 -0.35112393 -7.9586477 -3.5393703 -5.0920215 6.6972957 6.365107 3.7668753 1.1788503 -2.568878 -11.685711 3.789977 5.458103 1.2728031 -3.822405 5.8923783 4.222735 8.359337 6.859263 -1.7504854 6.876617 7.1065116 -2.0215724 8.384799 6.8985953 -9.786458 6.705869 4.8323345 -2.1066165 0.3317714 -6.834961 -11.282319 0.64227957 -19.927317 3.321936 3.8515522 -0.32684177 -8.285303 6.0078917 5.8645415 13.830275 -8.326689 -6.89247 5.707875 6.961612 2.3055732 -2.3922772 -2.161874 0.42968932 1.8974187 1.4723381 1.480593 -2.8761644 -3.3573728 -5.8346195 1.6023545 -0.89952564 -13.028884 3.5054271 8.492458 5.1497355 4.851973 6.1660013 -6.1228137 -0.013335779 10.487116 -7.6239285 2.9768944 -5.349983 2.7813773 -5.364992 -6.025411 -0.5082765 -1.2404164 4.1007276 2.4950178 2.7390566 9.1399 3.6839175 -2.8698466 -7.9694724 4.154936 14.019558 19.683245 -9.390109 0.7801236 8.838413 -0.14377695 -7.454596 -17.188501 -8.614854 -8.14372 11.367395 9.961202 1.4484563 9.020571 -2.4674456 7.9995966 -0.3129082 13.310562 3.717827 11.708497 -9.845798 -0.8958032 -14.791394 3.5519433 4.653206 7.0966873 7.2212973	Dragomabin is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial.
16061120	2.241558 8.396773 1.1485837 -5.1058497 -3.5885732 -6.7978535 -6.611851 1.3432088 -9.498456 6.7177315 11.840024 -8.00834 3.6420133 2.7179034 1.6404216 -2.8379862 4.117682 4.0433364 -12.517692 3.4119036 -2.3764927 -2.8458877 0.42848134 -9.2597475 -5.354645 5.513542 2.5297635 10.7532015 -5.161495 -7.3547583 -0.028211117 -6.4706373 -4.3285975 5.240981 12.718858 7.870352 -0.7719569 9.091187 -1.2772093 5.975382 0.5579587 -8.014095 -2.3299577 -1.8004774 -8.717461 2.9149556 -0.1458581 2.7940116 -3.2814374 6.0298405 8.468276 5.615589 7.1075945 6.878433 2.908893 -4.2861953 -0.24039944 2.1867564 -0.34535047 -4.8729033 0.47248128 -10.67203 0.8464594 12.55638 1.4005371 0.53254014 3.6831448 0.32250822 2.9890914 -8.503895 4.533656 0.31823865 -4.7495565 1.1921406 -1.6367824 3.2710783 -3.661607 8.111496 4.4520383 2.562542 -4.194695 -0.35476756 2.9132042 10.5569105 3.3328838 -3.105079 -0.64905113 0.46296245 10.903961 -7.133928 1.81748 1.0628378 7.128289 -2.0299954 -0.785297 1.8487619 -1.10586 1.47738 -0.4146861 2.8875606 4.3626657 0.40430415 -6.4562206 -3.273936 -5.9399786 3.460033 -2.5337248 3.2774742 3.5542514 6.2758427 -4.4314613 -1.0350279 -11.498262 -5.371076 -0.44660378 1.6097646 -7.7865133 8.35279 6.2477245 9.463941 11.94499 1.5576788 1.5716236 1.3475374 8.516781 -15.566352 9.021763 13.869896 -6.0850096 9.210145 9.875717 -5.3708634 -5.222383 2.6699183 8.799479 -5.0775695 2.086849 -0.09514426 12.954543 3.3599772 -3.3328207 -0.42424938 2.5574048 5.1606517 9.175039 -15.21682 -3.3872232 8.539619 -6.7766213 -0.2895726 -1.4993877 -2.3475292 -12.183549 2.8074536 -0.91978794 1.3990046 1.1144878 8.775456 14.060288 -3.6730464 -10.854131 5.367459 -0.97007984 -5.525301 8.223907 1.4031516 4.5255756 8.468494 -2.8240767 6.117348 -0.41483325 8.327764 0.33587202 2.3991132 -1.5737373 3.1468148 12.689061 5.232391 -6.759051 -6.504785 -0.190382 1.3381813 -6.4635363 1.3391215 8.170606 1.7091337 -3.8482187 -1.6791229 5.246273 7.2291336 2.7949078 10.3239975 1.1454567 -2.8696637 3.9277532 6.1195674 6.7627316 4.331557 4.781403 1.5817846 0.35288212 2.940127 3.1330874 -0.005343184 4.547282 -4.616734 0.17249256 -4.7216415 3.4328864 -2.2274377 -0.7785479 2.4148552 6.8965874 -7.467782 4.3373203 -2.2379947 0.2754368 -6.836202 6.4658265 -4.9307423 -3.9119842 8.5926 -5.22174 4.5988383 -15.684455 4.779341 -8.182368 0.021534503 -5.629762 6.227062 5.156734 1.6133585 -1.2448694 -4.653113 4.49643 -1.2249821 9.567782 -2.4040604 -8.965029 -6.6889052 -2.7941911 -1.2397319 1.9646335 -2.5737479 2.1719818 4.1679068 -3.4055939 -0.48665953 -4.776597 11.044247 9.7293415 2.278981 -1.3898002 3.6205938 3.5242763 -5.869033 9.420757 -2.2814314 -8.769736 -4.3155684 5.521082 -5.070978 -3.661295 -3.8457534 1.5478659 3.0091145 7.6810875 -3.8858078 9.159461 -3.4850018 -3.2572007 -1.7426075 -1.9746025 1.5991464 0.42910945 12.772217 -1.683655 0.59675115 6.9318023 -4.2481413 -7.2289934 7.1773286 -1.9401321 2.8421943 8.710732 6.9575143 0.2261849 -3.7742958 8.275481 6.92192 5.393932 0.48424053 6.7330556 -3.8742669 2.7458584 -2.873733 0.9023921 1.2991844 1.3370633 2.6649625	17,18-DiHETE is a DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It derives from an arachidonic acid.
86289341	-3.1503625 6.6638517 1.0551367 -2.9060946 0.7366566 -16.544964 -6.332575 3.814172 4.045211 2.895629 6.5857234 -11.107661 -4.4238234 13.877703 8.052656 -3.0644894 5.8351383 -3.6423478 -20.540468 8.715997 -7.091422 -10.524497 -4.136099 -8.277619 -2.0918856 0.90091383 -1.4930143 7.9665194 -2.7513213 -5.4068866 -0.6000367 -1.1715692 6.1292496 6.1876297 6.9922886 4.374712 -1.6253885 5.807423 2.7898335 -0.69088155 -6.3852177 2.2273688 -2.100552 -5.871242 1.5102589 -0.7943649 8.073196 -0.8932339 0.4143357 13.768264 9.261287 -1.4030243 6.1443973 4.0841184 4.5631523 0.9603034 -7.3438478 -2.2194579 -5.0514708 -0.58284724 -1.4110152 -4.9802895 -2.8870225 0.6581744 -2.2033696 0.6433112 2.1798487 4.006228 -2.6068842 0.3060981 3.7458758 1.2808814 -3.5276978 2.8625708 -2.771522 -6.210151 -12.896701 14.11014 6.5336084 7.2503524 -0.94610924 -8.266825 -0.9537626 0.54348516 2.4727833 -1.2733148 4.035775 -0.020821393 10.989985 -6.042895 -1.5253366 -7.8590946 -1.5710087 -0.6723712 1.6374472 -2.4909446 4.590198 1.735928 -5.3865056 -0.2532012 1.3384151 -6.624463 -11.821663 -1.9773635 9.1706085 2.9326255 0.48981416 -3.011623 3.4531968 1.0844417 -7.0103874 0.8822192 0.30351412 -2.3394794 13.979243 -7.545191 -0.72762257 -0.008114606 7.7285376 9.937001 8.2601795 0.7498464 -9.837201 -4.993125 9.721249 -13.435022 9.730961 9.509556 -8.53815 3.6483302 2.6400268 3.1608236 -10.726895 6.1329265 18.187794 8.165737 0.7387259 -6.6057987 8.166454 12.341523 -5.780216 -2.2600017 0.22830072 7.0551004 19.766432 -7.765918 -4.124973 6.9714847 -10.274548 1.006746 13.840505 -2.4611092 -16.93109 2.7151196 -4.637691 4.172795 11.938224 4.2691402 7.193706 -9.523935 -8.232506 0.81689376 -4.929775 -3.4372125 13.079705 -4.2636604 21.076847 6.425565 -6.131386 -3.7668376 3.1137304 5.874378 9.563792 -4.519737 0.9469549 -0.9704802 9.683808 4.501139 -4.2262754 2.7291434 0.1878124 -0.9890232 -12.834476 -3.2361774 2.9282622 -3.1442358 -4.6565733 0.029688507 0.26784086 0.086382955 8.86952 0.21279497 0.5424392 3.9477005 -7.5118203 1.2335781 4.049147 -0.8366138 -1.9944214 -1.527534 1.485178 -9.412472 2.997259 7.8391743 1.3760319 -0.09377688 -2.5164096 -2.0207705 4.9355025 5.682287 -1.6669348 5.650135 -2.3486297 -0.5380355 2.3883722 5.0531573 -1.8919225 5.352421 0.7837125 -6.7828774 0.38108253 -10.456422 -6.467137 -0.15732984 -6.681662 -4.291819 4.929737 -3.4093916 4.635339 -4.4820733 2.985025 10.549693 5.0785494 -1.4531753 -5.877256 -1.670748 2.5604115 1.0179148 -4.334203 -3.8897285 -0.78507525 -8.365096 -6.4323173 -0.4013468 4.79031 -1.7828772 5.390281 -2.5538175 -4.533414 0.9202254 2.468316 7.064087 1.6319427 2.216565 -1.1402053 3.315233 3.68339 -10.257994 -1.7642477 -6.8626494 -2.9349568 -6.788117 -3.3872826 5.5255866 -7.8292623 -2.2880414 0.75560266 1.8589778 3.8708792 4.674819 4.5798626 -1.9791172 0.17567031 11.26378 16.649147 4.5917835 4.640186 2.2671826 4.178102 1.2476829 -6.9778123 -9.381728 -3.9724956 6.74629 8.8662405 -7.3996654 0.5729133 -2.4437196 12.171631 3.8647451 1.8826845 -0.53176355 13.677157 -3.0734208 5.469264 -8.817131 1.4097488 -2.8429375 4.8346353 5.8217306	Apigenin 7-O-beta-D-glucoside(1-) is a flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial agent, a non-steroidal anti-inflammatory drug and a metabolite. It is a conjugate base of an apigenin 7-O-beta-D-glucoside.
24450	1.6729947 2.146723 0.98328424 -0.14553614 -0.68590987 -2.1576416 0.8859796 2.3223681 0.828244 1.7125237 2.9187946 -1.0104958 -1.0963478 0.23941553 0.3701323 -1.6076436 -0.096064255 -0.21657717 -2.038301 1.7170964 -2.8644679 -2.1385438 -2.7787886 -0.32461134 -1.8426863 0.5269529 -0.7741298 0.5400583 -0.70414203 -1.5595244 -1.2440702 -0.9648016 0.98314005 0.8742374 1.9434326 0.9519136 0.8217935 1.0247574 -0.13763538 0.743966 -2.4430292 -0.23502724 -0.46125245 -1.1179444 -0.7219202 2.1776733 2.295366 -1.3751574 -1.5381635 -1.6438149 3.546314 -1.4130313 1.9476459 1.4352554 2.305549 -0.06286472 -0.010316823 -0.8194328 -2.0035655 -0.7207498 1.6124574 -1.0550386 0.26662576 0.7248985 0.50915366 0.70980555 0.9733789 0.31098384 0.47044027 -0.77589726 0.7761714 0.2308127 -2.9027393 -0.24162212 -0.42400134 -0.6788491 -1.8706628 0.1890166 0.85937494 0.38532886 0.008349068 -1.9557714 -1.3701531 -0.7875431 -0.57713985 -0.5684354 1.5130904 1.6574358 1.1688255 0.52683586 -0.71083754 -0.3051885 0.22764274 -0.99323195 -1.8019114 1.0589513 3.046771 -0.6385412 0.9790081 0.27795786 2.2579465 0.5261724 -1.7073926 -0.6941735 -1.5601406 -1.1233906 0.13130225 0.13127317 2.0755117 1.579133 -2.4105053 -0.5209953 0.17497137 0.4577886 2.6022763 1.2360585 -0.5384657 -2.3330352 0.97984457 0.52745503 2.9242387 -0.7757509 -4.136566 0.45104378 0.26320928 -1.5427839 2.0540838 2.0150125 0.18196651 1.339284 0.7611842 0.31294402 -1.9461383 1.1167228 2.2531588 0.73545253 3.3614116 -0.82859117 2.4685202 0.59712714 0.76613307 0.29613248 -0.42749286 1.2219943 2.8328757 -2.1001413 -0.1990802 3.5222487 -0.34025678 0.2894435 2.1419892 0.35384822 -3.0791466 -1.2762913 0.06509094 1.3649054 1.9038637 1.5125408 1.0426984 0.06586679 -0.33286384 1.2105544 -2.3234549 -0.19495323 1.2425276 -2.5147321 2.6394582 0.98017615 -2.4965081 0.36031574 1.4650055 1.5754378 1.1271305 -0.55414474 0.0015051365 -0.81123805 2.6294477 1.2208518 2.685607 -0.028260984 -0.6965691 0.039303243 -1.6114208 -1.3219559 -0.49539164 -0.4554511 -0.32954237 0.44244927 0.93047494 -0.028262645 1.3392406 2.8731081 0.74109364 0.6032987 -2.147929 0.63270515 1.9494394 -0.8566757 -1.63197 -0.37814146 -2.6082518 -1.7016944 2.4334524 2.990385 0.6159029 0.49353486 0.19028968 0.5497642 2.1549516 2.289283 -0.7935587 0.54059434 -0.060581148 0.17029968 0.09719368 -1.2350713 -0.36250177 1.1456578 2.2884722 1.0466969 -0.38205925 -1.6000057 -1.1543158 1.5369481 -1.051873 -2.2399964 0.4815383 -0.7340838 -0.099268295 -0.96911263 0.054195326 2.279676 -0.0370263 1.4169263 -0.14909485 -0.9233309 1.3923763 -1.2919984 -0.06901294 -0.3748882 1.75138 -0.86642426 -1.4308591 -0.7624712 2.2081883 -0.13871208 0.5061709 1.0426532 0.12875123 -0.42318574 0.9663394 0.3005095 1.2975954 0.4358518 0.18660226 0.6403253 -0.20819739 -1.693508 0.12627473 -0.33966202 0.892727 0.14822125 0.66611314 -0.20762737 0.6025861 -0.90102947 0.15884964 -0.5624274 1.4042685 -0.39475405 0.64125174 1.32982 2.5273893 -0.3161977 2.3001332 0.8697111 1.3073852 -1.8670231 -0.78481156 0.66415215 1.4302344 -2.0805554 -2.3305643 -0.19764319 2.055593 -2.2888594 0.44503936 -0.73135865 -0.18908076 0.5067717 2.5579815 -0.43303964 0.65845037 -1.8115621 0.7579623 -0.87118053 -1.5091195 1.745243 2.184523 0.67468286	Dipotassium hydrogen phosphate is a potassium salt that is the dipotassium salt of phosphoric acid. It has a role as a buffer. It is a potassium salt and an inorganic phosphate.
20057358	4.742113 12.766589 6.5377126 -15.647825 4.020591 -17.779047 -6.4593735 10.169164 -7.6836095 9.103588 12.539946 -17.080786 -0.3168215 -2.433631 -0.082684815 -8.815882 0.44113886 8.965612 -29.33919 3.222653 -12.358495 -13.164742 -3.7983842 -28.008282 -10.175287 17.27152 3.307255 19.513853 -11.0772 -13.157833 3.774356 -10.734919 -1.0831295 15.222222 23.035023 12.880607 -11.348416 30.407217 -4.214609 14.007684 -7.7829533 -19.06996 -2.3453526 -2.914414 -20.579624 0.9418628 -5.4680223 9.51249 -2.6815279 21.419039 16.926874 7.909964 16.744478 10.597116 15.190614 -14.557047 1.1820282 2.930184 0.993239 -8.439987 -1.875719 -24.8689 2.7912629 27.034964 10.383452 0.76551116 0.62233734 -1.5525134 5.9052925 -10.212816 0.8081696 -2.0585344 -12.428241 12.907804 -4.240851 0.17777401 -9.017805 16.89678 2.415834 4.029337 -17.396114 -5.489007 0.6188877 16.867235 5.974141 -1.7944257 9.614189 6.0654488 27.543802 -14.686095 5.5553436 11.677301 12.524928 -2.9723537 1.1126833 -3.9966273 5.0318966 2.312022 9.669715 14.3962755 14.541825 9.329305 -15.45702 -1.6210245 -12.202305 12.470862 2.3080788 5.4894304 9.082716 19.060404 -13.357566 12.666158 -15.429391 -5.8684773 8.207122 -5.7728014 -8.63492 11.333582 17.04372 23.304853 28.739868 8.884994 -15.813375 -1.276785 12.465689 -39.585102 20.533852 26.313362 -5.00812 17.119287 22.821693 -12.759081 -11.502122 13.5595 22.8063 -5.658576 11.038376 3.1030126 32.120663 4.3333373 -16.050312 2.86799 5.077085 11.821717 30.58153 -33.830982 -13.788043 27.995264 -23.203884 2.1849592 9.460938 -0.013124302 -17.713974 8.41937 -11.057056 9.456615 16.591703 24.676826 37.623466 -4.220498 -27.353672 6.7739573 -13.350875 -15.7459345 19.39567 2.7346008 22.031002 21.504726 -12.194243 14.857768 10.1098 22.913456 -0.34596255 -0.045786366 -6.580784 -0.19620158 32.871635 14.865495 -26.311897 -26.650715 -2.568914 4.812097 -14.047247 3.2435503 15.893101 8.428412 -2.4647577 -3.9780924 12.306999 18.004261 7.416765 27.912952 -5.2155657 -0.1706603 0.590276 7.6289344 3.3385108 14.109469 12.698861 3.9399722 -10.760181 -1.4327205 9.054749 10.621018 6.360288 -16.503279 -0.38063815 -0.75982493 1.255362 2.6222084 -7.39318 -1.7698108 8.290206 -21.283783 -1.2368116 1.1298978 -13.161403 -4.412833 19.211943 -11.258765 -7.9150667 12.916445 -9.933639 12.969349 -37.61539 1.6032451 -15.735912 0.46222663 -11.099491 17.782923 0.7361332 3.9672115 -8.857973 -8.245553 1.3938862 -0.3853263 26.671928 0.14800483 -15.733662 -2.4775004 -4.392108 -8.407777 6.6553836 -6.774739 10.986437 10.47655 3.4811728 -8.731419 -9.374303 17.904936 14.027857 -0.23202266 -4.1516404 8.052981 7.3585544 -4.5610037 14.26416 -19.99157 -17.997091 -7.718223 1.4921718 -13.856607 -1.7406231 -8.901814 11.88921 -1.8987987 7.206756 -10.516407 20.145918 -7.7660174 -10.932075 -7.6413774 0.98419404 4.735091 7.032696 30.719275 -8.004733 -8.918417 18.813423 -6.3637986 -10.410492 -0.8115156 -5.459974 -3.1620998 23.057909 6.9726367 -0.37314993 -3.8935535 19.047382 15.181352 17.511383 3.0460007 19.426218 -1.6229581 9.487286 -17.648586 10.084064 -1.266178 11.077908 10.372455	Beta-D-glucosyl-N-[(17Z)-hexacosenoyl]sphingosine is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
71581054	-3.5623739 47.936462 14.796547 -21.66644 -4.2766623 -99.723495 3.2942362 14.332065 47.700466 38.21656 15.466472 -36.398304 -28.95957 45.339386 34.19762 -32.249874 36.54286 -32.309277 -141.52069 41.338737 -26.982948 -76.119 -63.196632 -44.590115 -56.03461 8.136014 15.103878 68.80585 -7.050068 -38.789974 4.796474 -5.354289 20.33118 44.731617 105.04276 8.167906 -21.350742 59.87893 8.332787 -4.1239567 -39.61385 8.495161 -13.545022 -16.175068 -36.775066 11.3450985 -3.2215102 35.273254 -7.215044 102.560974 52.693623 -24.538681 65.71691 28.247204 83.28433 -8.8317 -26.734179 32.532005 -25.788805 -29.50227 29.996515 -50.754787 6.4392667 57.681705 -34.9192 6.3791256 22.962223 8.688512 19.656683 -34.80336 14.364829 33.31127 -71.967384 30.95283 -4.4271064 -24.882223 -92.796295 61.392315 3.8914585 -0.88904184 -51.201412 -31.065315 -29.16661 20.646545 25.134108 -6.325643 49.34849 8.266822 52.82198 -24.984339 -7.252422 5.482127 22.785137 12.183224 -9.234955 -27.14168 55.42353 12.325739 15.165333 -19.143536 54.022522 -0.28659955 -80.70521 -13.465646 26.828701 31.20605 -2.0620456 2.4040124 25.462727 34.400948 -42.97815 34.70155 -6.907562 -13.510758 60.30136 -50.76202 -34.590878 26.63031 62.506493 64.95126 69.50011 20.938473 -41.06666 -2.7309892 32.09715 -128.4957 94.30231 58.562023 -59.656956 58.86055 15.466062 10.200476 -75.121155 88.08431 122.499695 15.880662 28.917374 -5.991289 110.191605 84.49792 -56.835083 1.3006253 14.219095 36.79842 117.200356 -89.96821 -41.800346 85.23418 -94.62709 19.325068 33.069847 19.08392 -83.018936 29.687431 6.079255 28.201506 100.04911 80.918144 128.46884 -34.968735 -115.09177 15.3357935 -50.35958 -22.849054 35.188267 -15.452563 135.7799 56.31126 -65.40523 4.374257 48.225895 76.90852 34.931446 -6.0082927 -30.58802 -5.4765077 88.09674 72.95999 -22.79033 -20.301743 -50.233585 12.875306 -61.887268 -3.258014 30.203686 -8.886891 8.161564 -38.262726 16.339098 -1.7087277 29.224422 59.34853 22.12554 19.980669 4.7140846 40.892376 25.69943 3.4977665 9.521027 22.085262 0.051450487 -5.756977 41.612785 75.09659 26.98793 -8.768505 -8.750092 -6.0185304 6.8695707 44.941086 -6.0166154 -2.3572617 -36.84114 -42.18151 -14.681438 29.227825 -1.8752974 1.9476062 47.48154 -34.700085 -17.311943 12.256522 -16.710636 54.904633 -49.40606 -32.581547 -54.9966 19.320164 22.585941 26.237432 5.122973 20.771187 2.9450557 -6.662349 -4.1344666 8.097913 65.94545 -19.978401 -74.573204 -48.263477 -19.171646 2.5355694 -0.52062875 -20.130682 36.43586 20.476437 2.8521683 -34.41812 -17.42985 12.371928 22.510359 11.229143 -26.97312 26.587767 37.254982 32.76815 10.449826 -86.69197 -39.567936 11.390333 -39.6353 -56.012577 2.6362317 -5.322116 15.402533 -5.3894024 43.91001 29.762016 53.063812 -16.867083 -7.6043367 0.6307693 17.067398 3.2521782 74.52755 86.16661 -9.071932 -35.324284 42.25979 28.350954 -15.220909 5.110673 -13.449594 -5.8564587 60.887043 -46.775753 -28.683651 -26.98694 80.19625 32.140995 38.030582 -17.612238 89.52837 0.32231575 21.512598 -77.08738 -8.099458 -3.7953465 45.087692 23.555155	3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-phospho-[2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-alpha-D-Man-(1->]n-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-phospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(4-).
25203293	4.489933 5.6130013 1.3409772 -2.5192533 -4.1111903 -7.0397916 -9.286035 -3.5554957 -0.9249612 4.4367123 9.514428 -6.917303 1.5008755 11.058953 3.3675299 0.9422132 9.872684 1.7619646 -6.1793404 7.136937 -1.8255327 -3.097214 -5.5113816 -3.319411 -3.4323835 -1.7606957 -1.9681555 10.287279 -4.120639 -5.110897 2.0573452 -3.7886262 -0.6533377 6.4319105 4.4702325 -1.126616 -1.33157 6.952788 -1.4835368 -2.6318834 -3.057304 4.027456 7.354106 -6.5905676 2.574922 -6.122324 2.6815007 -3.0398412 -0.39879215 1.1740987 8.614215 -7.327036 3.7194474 1.9764519 -2.2536936 4.8114405 -3.7721112 1.8878896 -5.4050965 -1.6125189 4.1461554 -4.10332 -7.0098944 13.708574 -0.18059096 -3.7159963 -0.3808054 1.0179646 0.5627085 2.1670039 -4.606511 -0.7538732 -3.7650623 -0.057302862 3.373283 -3.4386618 -3.989196 12.615294 6.578178 10.000758 1.6555156 -3.0977097 -1.6897719 9.120822 1.1645863 -7.1371174 0.854025 -5.1399784 12.998813 -3.674276 2.7512956 -1.2350743 -1.8337507 1.3980163 -0.9329075 8.221058 -1.1598278 2.0143595 -4.6922126 -0.39251855 -0.5695615 -7.8560467 -7.706714 0.8443028 3.6408846 5.5074935 1.5168153 -12.509844 -4.001298 8.99069 -2.5155466 -1.1290352 -2.4845014 -1.3050145 12.31097 -1.9864243 0.2966751 0.6099147 4.893502 3.801535 1.8032202 0.50467855 -5.0421205 1.5992577 11.569071 -12.756521 9.494212 3.909669 1.607692 7.683745 1.9555295 -0.7176289 -11.0731945 4.227622 10.082642 5.5871477 2.2769475 2.1780195 5.525824 6.8893104 -4.614512 0.9858048 0.5593926 -1.1423638 6.3447185 -5.8738966 -5.8371534 4.3551755 -2.0233884 3.0346408 0.7658508 -1.1605753 -11.219137 1.4295628 0.5655961 1.3226563 2.3691368 4.155687 6.344602 -3.9991033 -4.6076617 0.08499568 -7.053924 -2.899618 0.01964891 -2.602561 13.030381 6.606623 -9.116696 -2.7736382 1.990925 6.9450326 4.2158237 0.031329267 0.36280409 -1.3388175 2.9388943 6.403138 -6.4144006 2.7153804 -0.41892517 3.4435484 -7.930193 -4.02001 6.574953 -4.3409624 -9.581888 7.252014 -0.6579236 3.2657058 8.484591 1.5444012 1.042143 -3.7035093 -0.28633142 -0.824745 8.382859 -2.0245686 2.654419 3.9498343 5.4659266 -3.1310987 3.097426 4.583398 4.7906175 3.66292 4.150249 -0.62004656 3.6953747 7.3532734 -2.6084886 1.7580155 -0.25843108 -3.6104925 4.86726 1.1127552 -1.1147635 -0.46028605 0.1884853 0.69003886 8.592586 -10.379962 -3.2869945 -3.7650008 -6.3812475 -5.2484055 2.204571 -2.5223339 3.2540503 1.3185724 5.4501476 6.723393 3.553113 -4.2308235 1.8994048 2.6928487 -1.0666027 1.3815478 -4.4982595 -4.6584187 0.7796973 -5.037922 -4.8814077 1.780325 -6.8449054 -4.945537 1.0707037 2.9561198 -5.629305 -2.170998 2.8585753 5.3356028 4.3810835 -1.6639974 -0.05613231 3.6083019 1.3869919 -4.792472 2.1104977 -4.651756 -4.605061 -1.7538879 -8.032747 -0.13100287 -5.855449 -3.2009497 -2.0702713 -1.239979 4.6189194 1.3965405 3.5162508 -7.045449 -2.7315326 12.541445 9.849017 -5.246058 0.7740948 6.3955307 -3.5717149 -5.069879 -13.054396 -5.655893 -10.846331 6.296597 4.443959 -3.683632 -0.23931623 -0.30362728 5.5136237 0.30122817 4.508366 0.73532015 16.401108 -2.3519757 0.62182146 -8.88553 1.1954362 -3.7965245 2.6993105 8.382449	Deacetoxyvindolinium(1+) is the conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a deacetoxyvindoline.
91972290	2.1529384 4.5411177 1.204027 -2.391235 -2.249707 -4.501993 -4.498633 0.42231762 -5.5090322 4.6917686 6.4435763 -6.7378697 0.5783895 2.439991 -0.7658129 -0.82532334 0.9585894 0.712542 -7.2633095 2.7103627 -5.3768177 -4.14527 -2.5866537 -4.9177146 -3.6505601 4.91418 1.2636122 6.823901 -1.227375 -5.255868 0.9474726 -6.04792 -3.3510835 3.6119936 7.4500422 1.3198485 -2.5393648 4.8871264 -2.1372683 4.1522813 -3.0083864 -4.0121417 0.07236018 -0.46857607 -3.6790433 0.09698759 0.13264295 1.3677291 -0.9701171 4.5060115 5.190196 0.33972126 3.3536286 3.191891 3.0260715 -1.1378099 1.1863669 1.5373882 -2.7593284 -1.848646 -0.8662043 -5.0032015 0.49820948 7.5970364 0.9870124 -1.1689664 3.614752 0.33749717 1.7121276 -4.187818 0.45017678 1.3711687 -3.64045 -1.2647464 0.035742406 -0.6667128 -2.8307483 3.5385194 1.1711935 1.2374985 -2.8173962 -0.622726 0.31313765 5.0405064 2.0325322 -2.5384042 1.2643447 0.44044933 6.1099806 -3.359195 2.4335368 1.8355486 1.6998742 -1.1988696 -2.63492 3.8476748 -1.4454802 1.6787059 -0.2900421 -0.7649407 2.6169772 -0.12567776 -4.371967 -0.9324918 -0.6969617 1.267748 -1.8271341 -0.016807765 -0.96109045 5.4917154 -2.73014 -3.5984392 -5.1460752 -1.6902357 3.4166195 0.12676698 -1.1089656 3.7936397 5.167781 3.7266185 5.5644755 1.0174756 -2.806783 0.1629242 4.4527535 -8.4915285 7.103645 7.9805484 -1.8070616 4.1148186 6.6485815 -1.447223 -5.566064 3.578516 5.6761365 -0.44056582 4.1026015 1.1777724 7.9179373 1.6863616 -1.9303826 -1.2959918 0.656394 4.026804 5.7367573 -5.127272 -0.0176607 4.6776257 -2.5141513 0.21016403 -1.7735109 0.3064475 -8.673773 -0.39700496 0.70388067 -1.173205 4.175206 3.5616632 6.947446 -1.9763929 -7.773694 2.4670632 -2.973702 -5.080206 2.3145914 -1.9752084 4.651798 4.888241 -4.106259 2.5009236 -0.54317826 6.4817834 -0.08398986 1.5056193 -1.6550049 -0.44229794 5.9200153 6.3018174 -3.1477294 -4.8464165 0.8586691 2.071881 -3.9466987 1.6171864 4.751981 -1.6696954 -1.1758764 -0.23547567 3.6052067 4.331076 1.7455136 6.2004514 0.7096622 -1.1148015 0.40373534 2.8291683 2.8176131 2.512761 1.5770704 0.90197706 0.4134797 0.34773546 2.718269 2.7777662 2.6242077 -1.5837712 0.96018016 -1.6058292 0.81921816 0.7287041 1.1001385 -1.3556893 2.655401 -2.5615282 1.8110387 1.2594397 -1.227398 -4.0395794 1.0944781 -2.1896238 -0.4609784 0.9377682 -3.4212725 3.31066 -8.376629 -0.4107433 -4.715745 -0.14000198 -4.6630673 2.593464 2.6855164 0.27430373 -1.1521233 -1.3343872 3.1241515 -0.43033105 5.6647854 -1.2676764 -3.683449 -2.3076944 -1.4422494 -1.1159956 0.67098564 -1.2232988 2.661744 0.24176809 -1.0785794 0.15343915 -2.7240667 2.13197 6.085146 2.435248 -2.106452 3.5893984 1.5054879 -1.439844 4.28791 -2.592188 -4.2423387 -0.7817057 2.483735 -2.581568 -2.2164285 -2.596303 -0.07164833 1.8647776 2.2623742 -2.0532498 6.6517806 -1.8239777 -1.1281353 -2.8128688 -1.1715642 0.27096903 3.7082367 3.5171494 0.47358364 -1.7328101 1.725619 -2.688802 -3.7650552 0.8051931 -1.3488857 2.111374 6.0048456 0.3715025 -1.0326606 -2.2564182 5.1217566 2.8615916 3.8485398 -0.8176362 6.3565774 -4.5688033 -0.40561777 -4.9431095 -0.6108417 -0.76021457 1.6122782 2.6871116	Alpha-mycolate type-3 (IV) is the conjugate base of alpha-mycolic acid type-3 (IV). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal cis C=C double bond in the meromycolic chain.
90659096	2.9326591 3.4787064 -1.4592413 -2.9706616 -3.916758 -0.87010276 -3.000318 -0.2950025 -1.6114681 5.31018 3.649477 -3.7969105 1.232659 5.849789 1.1167138 -0.29146892 5.377915 -1.3715729 -4.3705416 0.46161905 -1.8860412 -3.5182176 -4.9532437 -2.4450583 -3.9350924 -0.44539112 0.8467457 9.340301 -0.41866192 -2.1959832 0.74643654 -0.7955791 -1.8252761 2.5110488 6.8995543 0.15642399 -0.8321495 2.5325825 -1.8775779 -0.38675988 0.20838562 -0.5401013 4.395369 -2.9092321 -2.4298186 -1.7906321 0.14051248 -0.35141426 -1.1327695 2.779003 4.8282113 -2.7686832 2.6260502 3.0382946 1.5417858 2.1134627 0.22053185 2.0411577 -0.42180446 -2.2623746 2.8310528 -3.842743 -0.90119433 8.415775 -1.3272773 0.74150383 2.417861 -0.2460564 2.5884533 -0.9380746 0.28330693 1.8837202 -4.599026 -1.0536561 1.3946557 -0.72526884 -2.0364103 5.43987 3.5420785 1.0499024 -3.5983331 0.3829825 -0.9276335 5.0694 2.3138814 -2.7251587 1.7501988 -3.5343947 6.9701653 -1.7764304 0.7506753 0.97237086 -0.16176161 1.0411974 -1.859574 2.3015764 0.4843118 0.5146494 -0.99081486 -1.0581514 2.5033462 -3.3741663 -3.888411 -0.50170344 0.068930075 2.9072258 -3.185441 -2.137903 -0.064120576 3.8345354 -3.130434 0.4620339 -2.2577817 -0.10200705 0.83684295 -2.9503653 -1.6024913 -0.07862514 4.0730963 5.2400627 1.6337554 2.4856026 1.2016585 0.56873226 3.0150723 -6.2737947 4.1915336 3.5023298 -1.4046842 3.8770142 2.9351041 -0.8110824 -7.388385 1.7229832 4.7698803 -0.38676548 0.40723246 2.870173 8.036989 3.6344774 -4.0371857 -1.2732306 -0.123327374 4.431884 1.3589712 -7.3613906 -2.292211 2.0437353 -5.043976 0.43803513 -4.872975 -0.65360624 -7.4254627 4.284763 4.162897 -2.6967416 1.9964088 5.23568 4.7475147 -2.8027568 -3.7900846 1.8481773 -1.9558764 -4.5435886 -3.8423476 -0.005849503 1.9675217 2.9967108 -2.918106 -0.5659878 -0.7175325 4.7399616 -0.9582513 0.6993423 -2.396277 -2.7093413 2.9022813 5.072269 -2.0000672 -1.0952486 -0.232571 1.9696789 -3.2039394 0.1132089 4.9087305 0.48299393 -4.37287 1.2536612 1.998863 1.9093109 3.2184472 5.853649 2.0641727 -3.7441604 0.37888804 0.6839301 5.276931 0.25059083 2.2506237 3.2861269 1.5350144 0.5404357 3.0610244 3.9651453 0.7411114 -0.53712255 2.6897311 -2.9872422 1.712491 1.6596324 -0.49619812 0.5582884 -2.0262074 -4.8994446 2.0902483 0.35725522 1.2784843 -2.3260274 2.055705 1.1742508 1.6464134 1.0131704 -2.2719786 1.2563136 -5.0987577 -0.6481377 -2.2471142 0.8963811 -1.2573477 3.7108054 0.4410674 0.03577943 1.4811792 -3.3986065 3.3701868 1.6468481 1.8140521 -1.3237407 -1.5736982 -6.0605974 -1.9591626 0.72046316 -0.5789837 -1.0751984 -2.4607239 0.23438856 -0.37578484 1.2364342 -2.3362215 0.13212454 1.5724233 1.1099792 -0.28215936 1.705302 1.4563111 1.3478061 3.2193253 -2.5551093 -0.013235003 -0.32130295 -3.237892 -1.1830328 -3.3283224 -1.1257615 -3.0749876 1.0102736 2.1080885 0.50254595 3.1379554 -0.77933 -2.2063646 -1.4691497 -1.7414547 4.592601 1.3604237 -0.81457865 -0.21238868 2.6823335 0.43092316 -3.4414783 -8.885962 1.5690129 -3.2284846 0.39341652 1.2944559 -2.9568372 -5.0636983 -0.49471274 5.0903883 2.6982415 3.1029935 0.58311665 5.9306793 1.5597875 -2.1420374 -6.5815578 1.1759584 -1.3114071 -0.2267222 3.53315	Sesquisabinene A is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2R)-6-methylhept-5-en-2-yl group at position 5. It has a role as a plant metabolite.
439661	-0.39282948 2.539442 -2.8417606 -2.6394935 1.9109669 -4.3197355 -3.7952044 1.7646759 -3.7413812 4.929628 3.0319602 -5.7494044 0.98237735 -3.816986 -0.5142164 -2.985307 0.8686728 -1.6605929 -6.8915377 1.3703086 -2.0983431 -1.5916375 -2.1236115 -5.093598 -0.5667761 1.7107134 1.211692 3.5249321 -3.241997 -4.4190283 -0.40126452 -0.47977436 -0.18831033 3.5477014 1.8282139 0.9866841 -3.574001 3.7005577 1.5396653 3.6766753 -2.693996 -0.21599331 -1.9735463 0.059897184 -5.0812964 -1.1893253 -1.2447653 0.0019173734 -2.3863504 3.1909769 1.8586428 0.6884678 1.4881616 2.2255523 2.6674736 -1.4627451 -0.12719423 -0.34790084 -1.1936874 -2.6634386 1.6768706 -2.19623 2.7751873 2.1879582 -1.0045266 1.9435451 2.4737735 1.396263 -1.0350568 1.2067089 2.3373444 1.3326838 -5.7784953 1.0003216 -1.6024462 -1.49282 -2.0029702 -0.096426085 1.6497414 3.895601 -4.278605 -3.285293 -4.9353495 4.6918206 1.8361354 -1.7756774 0.39276224 1.5111315 4.4692345 -0.924219 -0.93206346 2.5338726 -0.8712717 2.5928378 -1.116606 -1.2196275 0.46994004 -2.7404568 0.8005035 2.288599 2.8787577 1.8400096 -2.7918913 -0.41661516 0.3009475 -0.5453951 1.1741599 -0.2777204 0.18580104 3.9689384 -3.5199695 1.7588115 -3.8291676 0.5989615 3.3045514 -2.6022503 1.763603 1.3028885 0.2190103 3.9767528 2.0414286 -0.49035358 -1.9019539 0.009442054 0.2195767 -3.8798387 4.5012646 4.988292 1.3098731 3.2045374 5.27197 -1.0980186 -1.8487058 4.38069 1.4199286 -2.9811237 -0.7977322 0.91774964 7.3356566 1.3724374 -1.3473963 -2.0556664 1.3111475 2.6729724 5.2344184 -5.55494 -2.4565434 5.756041 -5.6471114 0.12780237 1.7690067 0.42513245 -0.25204718 1.2781873 -0.4669197 0.20109914 4.187726 4.0376916 5.6280446 -1.4812746 -5.244526 -0.7684049 -1.8111002 -2.8540537 3.9223657 -1.7404361 4.84237 3.2190979 -2.8998187 0.20628548 -1.0521762 2.7558308 1.0803739 0.99317384 0.47323394 -2.078724 5.7552147 4.0144987 -5.234797 -6.7370057 1.9478621 -0.6851462 -2.6837633 -0.68992484 3.249788 2.4009104 -1.4759973 -1.4427483 2.9023201 2.830018 5.2798386 4.34089 0.24245816 0.018577738 -3.596713 1.9153209 2.1176994 1.8297639 2.7323027 -0.38587788 -3.6267793 -3.7320478 0.6739881 3.1335464 -0.65202546 -2.125428 1.735107 2.0803814 1.699736 1.873184 -1.550496 1.506635 1.8202666 -3.0982084 1.6609943 1.8054739 -2.4151883 -0.7409476 2.570751 0.5022449 0.12649098 1.0327586 -2.178238 2.415972 -5.818395 2.1172552 -2.024583 -1.2171209 -3.9682603 2.8103528 -2.2174888 0.27600563 -4.442532 -1.5410998 0.63977194 3.4865398 2.973465 -0.89983314 0.22030655 -0.8017638 2.1682105 0.9927374 0.7466655 -0.16649583 -0.2623996 -1.2415769 2.3018837 -0.9703652 0.3080964 3.4123504 4.159465 -0.8673327 -0.994642 2.846438 -0.40573758 2.292315 2.2217615 -4.3585567 -0.3959578 -1.6439946 1.4666802 -3.9142272 -1.2820139 -2.1220126 1.9034953 0.27885374 0.77683485 3.4876442 3.4496925 -1.1588804 -4.346706 -0.052192263 2.75746 1.8901259 0.4416579 0.8080299 -0.97268575 -0.057224773 1.7425252 0.4578121 -2.018442 -2.2292624 0.004303797 -1.8471571 3.9259343 -1.3024387 1.5223644 0.21037284 1.1580032 -0.96574605 4.5695486 -1.9064827 1.7760626 0.20353287 1.0524194 -4.5913973 2.0163946 1.7078965 2.813067 2.9858522	Acetylagmatine is a member of the class of guanidines that is agmatine acetylated at the N4-position. It is an acetamide and a member of guanidines. It derives from an agmatine.
39214	-0.6484548 4.6437826 -3.2073922 -2.7523801 2.6456919 -1.3625114 -5.4341106 4.0164423 -4.059399 5.7014656 5.3897843 -5.817287 1.4481038 2.0756507 2.140086 -3.0292637 1.4513285 -1.0248734 -10.522617 2.7161396 -4.725675 -3.485301 -4.137079 -4.6795115 -2.551957 2.8159463 -0.5388036 4.743422 -0.97267103 -6.371513 -0.008250799 0.075689636 1.1830081 6.592612 2.540667 3.6471488 -0.8427692 6.431703 2.0638227 -0.16271046 -3.1677852 -1.1664109 -1.6864146 -1.9514359 -4.276097 -0.14412005 3.6239483 -3.3059323 -1.3895884 2.4934838 3.3474667 -1.2263674 4.2776985 3.6597745 3.7719882 0.07433689 0.11722926 -2.2610812 -3.8551 -3.0322797 -0.49382314 -0.44211257 3.7327812 2.851224 -2.525266 1.3015736 0.70162666 0.41165358 -0.94107425 2.949088 0.5066954 1.6018977 -5.9972496 -0.2851697 -2.3203392 0.8235035 -1.7949426 1.1663756 6.3350544 4.5235376 -1.3507949 -2.4368684 0.053011924 3.1325078 -0.297401 -0.4385511 2.5732992 3.0957873 5.262717 -1.4055544 -2.0503852 1.0413744 -0.62630755 0.794858 -2.6172552 1.0982995 0.57778686 -1.5647421 0.6228223 1.095802 1.0103176 -1.3703005 -4.6274824 -1.0017328 1.1564449 -0.23371264 2.1445565 -1.760746 -0.031439498 5.221687 -5.695946 -1.4171238 -5.200366 -3.323674 3.4246588 -1.6074705 2.9675128 3.650828 -0.44625437 5.3574657 4.1203218 -2.5671866 -5.408126 -1.3373985 4.613144 -5.5817194 9.287152 2.905258 0.6752777 6.2299476 7.2489514 -1.4585885 -6.8686295 6.6576962 5.8334174 0.4414636 1.0376927 -2.215793 7.370335 3.3317714 -1.885753 -1.7987071 -0.22484973 3.1762362 3.6732063 -5.881837 -2.0572536 5.3637733 -8.678242 0.0950079 4.206888 -1.436778 -5.5648236 -0.085984096 -1.6537251 -1.9270403 6.44778 1.1197618 3.2433436 -4.1507463 -3.0500526 -1.1267567 -7.3390846 -3.2366562 3.3783486 -4.907082 7.6895127 5.2948766 -2.5632162 0.4310186 -0.05617571 -1.3887277 5.624946 -0.781742 2.4338229 -3.6646962 4.9192457 1.5567112 -3.6512341 -2.7898889 3.4275508 0.34309384 -1.1409464 -1.1925848 5.4297724 1.4974037 -3.7606153 3.5153284 0.10556851 -0.17184354 8.483808 2.3047295 -1.0295507 -0.28191924 -3.1324682 -1.4977809 -0.43757966 -1.1253456 0.30121687 -1.756573 0.074380204 -6.837905 2.5118876 3.5265 0.36811134 0.38922957 1.0788357 0.2239647 4.392414 3.1635685 -2.90355 7.0362267 6.252944 1.8234951 4.2822175 2.5927312 -2.2016423 3.4594128 -0.8689417 -0.5578468 0.35995147 -6.799334 -4.663227 1.5538099 -6.592923 -1.0639356 4.366506 -4.7454724 0.62895465 -3.0377305 -0.6297382 4.0143585 -2.4240496 -2.6540997 0.43773466 5.0432577 1.4546509 -1.2367013 1.2260416 1.9639071 2.6881113 -2.7054932 -1.9339932 0.19041333 -1.0551682 -2.6294641 4.7922187 0.28837445 -1.9316212 1.8268017 3.5109649 1.4534159 3.712779 1.8668737 -3.355732 -0.20630328 3.6766021 -4.4769673 0.4627767 -4.3804526 1.8998514 -2.8780954 -2.2444973 1.9364029 -1.2014073 0.3627875 -0.33791625 2.0014594 1.6379076 2.1146867 -2.0467637 1.3829985 4.2996407 2.9999545 8.377339 -6.005871 0.7850579 0.20166647 -0.13604572 -0.6011579 -3.7447042 -4.496695 -1.1013515 1.9244927 3.7321222 -1.9033204 3.730067 -0.5163198 0.8552392 -2.074412 3.4842975 -0.51399374 2.8965547 -2.8398266 1.9733269 -4.15766 2.9806023 5.954126 1.1266676 0.6336566	Nimustine is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+).
5281664	-3.2585685 4.5447345 1.3009133 -2.2875485 0.36242723 -16.077847 -4.104692 2.7649527 6.346365 2.2376873 6.576282 -10.860651 -4.816254 14.409523 9.569768 -1.4479045 8.490425 -3.5824711 -21.29938 9.067006 -5.8545504 -12.1404 -3.604202 -7.571748 -1.0895832 0.80100685 -0.16391718 8.538596 -1.754098 -3.821148 0.26133388 -1.3905478 6.0846996 6.553568 7.7110906 2.8301146 -1.7697018 6.480869 2.770392 -2.13508 -5.9493885 1.7349055 -2.5701287 -6.6897254 2.756248 -0.51842934 6.788415 -0.14491788 2.4632626 15.970905 7.513788 -1.6312519 5.970321 4.0599036 4.2160482 2.6097386 -7.9252095 -0.33873317 -3.5175076 -1.9392073 -1.9288336 -5.401381 -1.7728543 2.6134605 -3.090746 -2.0258539 2.4321752 4.316164 -2.4123359 0.6856652 4.179624 0.029040843 -3.577383 2.7722082 -2.3458402 -7.672178 -12.474139 15.215311 7.017515 7.3795195 -1.319718 -7.5705895 -2.2736967 1.286984 3.41327 -1.0264013 2.8687754 -0.8055007 11.376991 -5.7924604 -1.0704256 -6.6376486 -1.6689914 0.2541244 2.1594954 -1.8241458 4.860099 2.3610845 -4.8804245 -0.5425716 3.028437 -7.667483 -12.396847 -1.0067525 8.935772 3.2339833 0.22487181 -2.529718 3.6285045 -1.2297693 -7.364269 2.180708 0.82983124 -0.719404 13.402501 -8.382647 -1.7785754 -0.40969905 7.1792336 10.982465 9.164563 1.8055085 -10.536773 -4.57762 9.062671 -13.723743 10.279788 8.223526 -10.749793 4.838335 1.5686983 2.8902829 -11.178209 5.420686 19.548492 7.8946877 0.901219 -5.7566767 9.027359 13.4578905 -7.3247237 -2.8697214 0.24064785 7.3515425 18.39835 -7.6885777 -4.3949914 6.2940083 -10.334025 1.1787083 12.099445 -0.96604395 -17.077478 3.7524047 -4.671715 5.834395 13.139611 4.7722363 7.196362 -9.40631 -9.124116 0.91653204 -4.4796476 -4.4625955 11.831046 -3.8400812 20.95382 6.368852 -5.173988 -4.2563314 2.782471 6.90858 9.367362 -4.317493 0.4347393 0.8221814 8.324119 5.275637 -4.29324 3.7905433 -1.1099908 -1.6788957 -12.854397 -3.3000665 3.980638 -4.1257744 -3.2016377 -0.3126847 0.53169507 1.0779667 8.026847 1.0032654 1.1792927 4.422676 -6.90785 2.778783 4.121405 -1.6227814 -2.1095674 -2.052336 2.5418162 -7.541969 4.4448113 7.960168 -0.00813511 -1.3044705 -3.2265422 -2.1281924 3.5143518 5.109166 -1.1951549 4.440575 -3.8815217 -1.9628267 1.7505357 4.177918 -1.5298184 4.544096 -0.009104162 -6.5875325 0.39229822 -7.9215326 -4.841561 1.0175275 -6.088171 -6.3829017 3.2638357 -1.8876381 4.1552205 -4.2245264 4.078923 9.301433 4.154056 -0.9377556 -6.095746 -0.76225126 3.3650877 1.8437041 -5.659417 -4.957001 -0.21440953 -7.3001976 -5.6754584 -0.49799222 6.16609 -0.18613681 3.3044758 -2.9861324 -3.7049053 0.58755696 3.0157254 7.0078497 0.21700633 2.9644885 -0.49115437 2.8956501 2.259816 -11.281363 -1.1143858 -5.33446 -2.9255114 -7.8581266 -2.9603708 5.248797 -6.8906097 -1.4823169 2.1907518 1.5718793 4.3013887 4.642217 4.81721 -2.7526805 -0.49080026 11.05069 15.005383 5.0614476 3.7181714 2.0416043 4.4495 0.5472002 -7.1514626 -7.569975 -3.6909933 4.792251 9.328798 -8.317254 0.12078225 -1.7839197 12.529272 3.9224377 1.6564901 -1.2917066 13.453888 -2.101265 4.2377043 -9.231306 1.9578621 -4.4679513 5.7253103 4.4460864	Tripteroside is a xanthone glycoside that is norathyriol attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It has a role as a plant metabolite. It is a polyphenol, a beta-D-glucoside, a monosaccharide derivative and a xanthone glycoside. It derives from a norathyriol.
54718174	-0.6478199 3.477832 -1.0886035 -3.3686228 -1.2019995 -2.5741873 -3.163859 2.8805807 0.7635009 1.2180576 2.2134106 -4.2798815 0.3753783 5.712822 1.9033887 -1.7591877 2.5064783 -0.6358338 -6.7353444 2.5865405 -2.4033284 -4.1189 -1.3506438 -3.8433528 -1.4640683 -0.05405212 0.80758935 4.1830554 -1.9231027 -2.744162 0.6884823 -0.58915097 2.5256815 2.8991134 2.1198347 4.1761155 0.69186634 2.6163926 0.27659878 0.9249584 -2.1297376 0.12860002 -0.011168214 -3.2524948 -0.9587236 0.7231429 3.3106499 -0.7272808 0.03255728 2.631917 3.028504 -1.4202914 1.8722456 3.2227046 0.9023922 -0.40427297 -1.4239447 -2.3926811 -2.1010013 -1.6045866 -0.73933685 -2.4089713 0.09149161 0.6850776 -1.7985759 1.3745918 0.33374548 1.7781956 -1.1068513 1.4842465 1.4546871 0.48612177 -2.513367 -2.5251858 -2.16616 -0.7573519 -3.3743389 3.0455964 4.3979325 3.693194 -0.045268 -2.4891744 0.6561765 0.65395266 0.51268154 0.022079453 0.3930223 0.542394 3.9584591 -1.7601911 -2.3478303 -0.5027905 0.51617146 -0.60199875 0.13035153 1.6469933 1.7814423 0.9210138 -2.8901412 0.36923283 0.80702233 -3.8046768 -4.113915 -1.6576093 0.67311656 -1.0212802 0.55626845 -0.051100392 0.7929207 0.2882216 -0.9870013 0.14037108 -1.3873924 -2.826781 3.0837903 -2.2627573 1.9266337 1.3994769 1.9421879 4.6300907 2.9066117 -0.4205343 -3.6032133 -0.97893363 2.5351386 -2.941159 4.7375097 1.905537 -0.24199241 1.659807 3.3713684 1.7646708 -6.135922 2.2641773 6.3909097 3.0683894 0.68119615 -2.4271953 7.0607867 5.5507054 -2.0809844 -0.6316635 -2.5733502 2.582708 4.9370856 -6.614353 -2.1502604 2.7449837 -4.4189324 0.952863 3.0471807 -0.96278334 -7.9112988 0.40706453 -0.70839113 -0.62100816 5.23959 2.1139085 1.953193 -3.3640726 -2.7345362 0.39029437 -2.3708682 -1.942651 3.1918945 -4.046976 5.515504 2.1192167 -1.6986704 -0.119532436 0.40923926 0.2986413 4.7027383 -2.0619812 -0.35590333 -0.6515211 3.4719732 2.5643172 0.0798603 -0.23917463 2.2747107 -1.9997224 -2.9618316 -1.3038087 1.4880526 -1.7755008 -2.6923769 2.444067 -0.056058716 0.1376982 4.142045 1.8661598 -0.08872563 0.5224141 -2.8399045 -1.6493899 -0.3622234 -2.6255598 -0.10785413 -1.1778356 -0.0006150976 -3.2835858 0.6574135 3.1538777 -1.7477193 1.246292 1.7275959 -1.4284263 4.5071855 3.4920435 -0.10426934 3.970141 1.4268007 1.5158982 2.594174 -0.09903124 -0.82953715 3.0572462 1.8498521 -0.9434527 -0.14302492 -2.3945374 -4.6255407 1.8195977 -3.9953136 -0.7482465 3.639643 -1.5060762 1.262701 -3.5988038 0.314411 4.071164 -0.02322459 -2.0325704 0.057159502 -0.32804328 -0.82840675 -0.23826966 1.0119066 0.35609722 0.3893715 -3.142437 -2.9481232 -0.21086198 2.3015924 -1.5582893 2.6607242 1.72142 -0.87266034 0.08059843 1.2692926 1.9189118 2.0484412 -0.43021378 -2.0481498 -1.518302 2.4890578 -3.4664147 1.06607 -3.619902 -0.7541957 -3.7853212 -1.5585402 1.7814078 -2.6650898 0.4379965 0.400719 0.9657731 -0.39399707 0.5757509 1.4008855 1.2960942 2.100288 5.037577 4.807677 -1.5460415 1.9246461 1.084186 0.16593689 -0.4384945 -2.9397848 -1.2641199 -1.4557636 2.2987466 3.0042 -3.7529726 1.2789557 0.5174372 1.6274924 -0.074066535 2.5716286 0.19445527 3.1925404 -2.0365589 0.7609738 -3.8216631 1.2990539 1.6911905 1.7389448 2.7506285	4-pyridoxate is a pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from an isonicotinate. It is a conjugate base of a 4-pyridoxic acid.
5289120	5.5475163 9.081271 3.9991572 -9.953965 6.755296 -9.559935 -4.2195554 9.320657 -6.7909403 5.4827957 12.305729 -12.555602 2.7175553 -0.9679246 -2.047879 -8.274428 -2.721749 8.236011 -18.59006 0.507859 -8.994789 -8.241203 -0.49209327 -17.163927 -7.451975 11.22599 -1.0857502 15.212057 -10.022218 -11.882995 0.43570375 -8.97916 -3.3128684 8.814333 12.16587 9.829293 -6.8961625 24.588642 -2.1154833 10.528754 -6.3712206 -11.319854 -3.382021 -6.9208975 -18.12784 0.8233688 -0.0051633865 3.379642 -0.6481539 7.032647 14.51554 3.1822999 10.69743 6.3450155 11.122522 -12.283757 2.7556202 -3.3735914 -2.9957604 -6.7234116 -1.9430435 -17.27267 4.236209 19.288118 7.6039777 2.981249 0.86928284 -3.880001 8.804661 -3.5661337 -1.1751723 0.13875851 -10.001464 10.495974 -2.410909 2.333122 -7.582519 9.371464 2.5092192 5.68691 -9.721485 -2.9638927 -0.953617 9.375269 2.4468877 -0.48622006 8.813646 7.7213383 20.396145 -8.460649 1.3332752 9.347552 10.151504 -2.3475 -2.283893 0.7017131 8.324132 -1.3800421 10.866369 11.123417 9.860611 7.7250657 -6.427414 -1.0398109 -17.962004 5.986795 3.4138029 -3.6072493 6.451957 18.187138 -9.704641 5.4260397 -15.412999 -2.1336126 6.0735087 5.4503717 -3.0869265 5.1444736 9.487629 12.332783 19.986141 3.5248876 -13.547814 -0.78006387 6.642737 -29.487467 16.725216 20.533466 3.765574 13.870194 17.842365 -10.87498 -8.689965 8.692683 12.774429 -0.21213977 8.409327 5.3106265 23.546799 2.0302553 -10.816489 2.2225692 -0.8878068 7.04535 21.051435 -24.224606 -4.695869 20.235247 -14.175873 2.8554106 7.5020723 1.45643 -15.365011 3.047646 -8.921809 8.055445 9.68485 19.183695 26.11864 -2.5970657 -16.406826 6.0635085 -12.076537 -12.601708 13.91599 -1.3728086 10.980415 16.458038 -9.924413 12.887368 12.005388 17.910604 -1.0909668 3.0633821 -4.0219865 -2.015884 27.036701 8.789331 -16.967556 -20.670023 2.6129165 3.338062 -9.12722 -2.2630258 11.618924 6.9094257 -5.7358994 3.603063 6.5754733 12.549272 7.2564836 23.662668 -2.7744014 -2.1000597 -1.2873886 -0.17047869 2.314231 11.407449 5.4995136 2.974359 -13.86664 -3.1036623 5.7238083 6.6422186 5.638539 -7.7282352 1.6415534 0.5802752 2.134607 5.0640807 -8.375848 -3.120491 5.962122 -13.0158 -2.6881418 1.3352091 -9.658939 0.2484563 17.975887 -4.1073213 -5.768057 9.412371 -9.829874 6.706107 -27.918526 0.14439085 -8.928174 0.58956784 -7.7908707 9.348502 4.235453 6.6133194 -9.162702 -10.738135 4.1006966 2.0528939 20.375689 -0.8696528 -9.1364565 0.9187455 -0.4283295 -2.184125 6.4191337 -6.2308292 7.06912 3.406944 3.4817715 -2.3063118 -4.0858994 10.577795 7.420432 1.7249632 -0.012875766 0.63826174 2.3949516 -2.8120635 8.500514 -12.4187355 -9.673725 -7.6171713 5.509208 -9.380481 -0.29064882 -9.534876 14.442061 -0.76570857 0.26422143 -9.999186 11.774354 -6.0414577 -8.523979 -4.065775 7.0020127 3.2564714 6.0837445 18.665503 -6.0102863 -10.665915 10.8603525 -6.117131 -4.584393 -4.2743325 -7.5298204 -2.7570305 13.808613 5.5328836 5.718626 -4.805829 8.579291 5.5584207 16.125364 5.785344 11.178931 -3.5602481 9.349666 -13.586929 2.8163035 3.303097 7.5105805 10.354789	1-palmitoyl-2-decanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 26:0 in which the two acyl substituents at positions 1 and 2 are palmitoyl and decanoyl respectively. It is a phosphatidylcholine 26:0 and a decanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
71627160	9.996691 29.016064 5.8135033 -12.533566 5.493584 -29.352499 -10.0793915 15.579721 -7.4312367 21.725285 30.613197 -20.853487 4.647931 10.589131 8.278585 -11.506741 13.18049 8.090672 -45.640533 16.334412 -18.990084 -17.29161 -16.962446 -26.59009 -22.176434 14.490731 5.9234796 30.675507 -12.560255 -19.41727 0.7230848 -6.7483597 -1.3691732 19.67921 35.410736 16.397242 2.9743326 30.58384 -0.06968334 9.630599 -9.053014 -12.423101 -8.063834 -9.313693 -29.005655 3.046414 6.522841 2.6539357 -5.9667826 15.280437 30.268448 7.297314 21.200039 18.187662 21.310768 -13.15171 -0.007519245 0.65970546 -7.1184125 -18.200972 4.5445766 -24.181149 9.282594 31.812517 0.19939038 0.029187985 7.1895313 1.5731571 10.890326 -9.51606 5.48799 3.3320534 -24.20443 11.834418 -1.1350965 7.8374147 -20.127365 20.040672 10.795629 8.698061 -12.884889 -7.307054 3.2284722 22.968428 4.8023643 -2.7666237 10.53956 5.0586295 29.229298 -21.877237 -1.0363625 2.7572243 18.75344 -0.9209795 -8.848499 -2.7550893 12.835549 -1.0767038 8.8324795 9.8788395 15.572481 11.113596 -18.104565 -2.1674454 -11.568277 5.8625784 1.7051201 2.1030478 14.139958 31.05564 -23.10986 -0.9005068 -25.35392 -9.132642 12.218577 0.22013322 -13.301085 11.747382 21.411848 24.756702 35.038383 -0.17795798 -20.643272 1.2095404 23.66508 -45.239223 39.0287 31.311356 -9.986128 34.07203 25.334818 -10.382215 -22.136395 21.856466 36.436256 -5.730477 13.623409 0.48140222 39.522045 20.963543 -5.4134555 -5.032561 9.471122 21.48221 37.598625 -40.809563 -12.221907 38.910645 -33.84256 2.1692107 15.536216 -2.648768 -34.979053 7.1453786 -12.235364 8.581344 18.742126 31.466473 41.42017 -15.658779 -25.979137 8.468565 -24.197483 -15.499609 21.413134 -7.610775 31.137768 25.283527 -18.552713 5.131112 6.7350507 19.897827 10.997766 -1.9693277 1.6210535 -3.1288161 38.58011 11.441281 -12.022516 -10.057843 1.383849 1.5808057 -11.084502 -2.4377012 25.11605 4.6663895 -6.256449 -7.065833 8.759829 7.566913 16.916216 24.234726 3.95838 -6.946213 -1.1035964 15.306045 9.580741 2.3000827 5.680297 2.1011393 -7.954577 -7.9078064 15.083208 14.326248 8.3001995 -4.8296413 3.131075 -10.597751 14.569535 8.426747 -1.1642559 8.195133 11.0755625 -9.320791 5.8011985 7.191522 -3.9562285 -0.42557794 19.93709 -7.6642966 -9.114458 3.7328944 -15.694617 11.948682 -37.28304 -2.9602845 -16.819649 -1.8451735 -4.8830404 5.901333 6.0063276 14.034913 -8.481266 -12.040711 2.3103268 2.6845355 30.854975 -6.9313316 -13.725642 -12.064745 2.128721 -2.6148572 1.3510194 -8.151398 10.772831 5.259962 -1.0693288 -8.900303 -8.754987 15.909452 24.95933 9.670318 3.545848 3.245138 3.6141472 0.79186034 16.117128 -24.087164 -18.289682 -10.5996475 2.4030938 -14.864921 -9.764215 -8.1279335 9.599104 -2.2600284 17.25249 -3.9028943 19.875927 -9.309892 -7.976667 2.7973092 11.5343 0.18576548 17.316679 23.48487 -5.1097803 -10.758619 11.669371 -4.7813754 -7.2175603 1.5484407 -12.962249 3.404702 21.33487 1.4912546 1.9498672 -12.439223 17.495655 5.1761236 18.739302 -2.1499798 20.5014 -5.9718957 8.877367 -17.767685 2.17104 9.26683 7.1882067 9.053184	(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).
3014032	3.0975962 1.8391128 0.7863199 -3.982065 1.7823672 -2.6413407 -3.6587257 4.205885 -2.9769654 3.0782635 3.359751 -5.2398753 -1.860461 1.5960417 -0.8442223 -1.900841 2.2786767 3.3063126 -7.454178 1.608776 -5.1576343 -3.5686042 -2.9181564 -8.518904 -2.3191233 4.7312756 -0.99197286 6.6512113 -4.08376 -4.269717 2.608632 -2.2413354 -0.95913017 5.205613 7.151182 1.9713668 -2.3129506 9.998219 -3.5647063 2.0204034 -3.285943 -4.804868 1.998544 -0.7910017 -4.9503646 -0.97740644 -0.51018214 0.42638862 1.932114 5.5590334 4.0738587 0.44172654 5.1598344 1.0537254 2.2886996 -3.462054 0.07522768 -0.3178487 -1.5904663 -0.9650416 -0.5111982 -7.1185775 0.86966956 10.492225 3.5277267 -0.06997196 -1.4682266 -0.4166708 1.8324533 -1.7833934 -1.437613 -2.640001 -4.486515 3.7423258 -0.57675636 -0.9741512 -0.6419482 6.878414 2.340473 2.3149714 -7.427242 -0.6144304 1.5618329 6.5458717 2.2878962 -2.4701703 4.57893 0.2446329 10.299394 -5.3627005 0.610099 5.3206778 1.9661043 -1.0171092 -1.3030181 1.0365354 -1.925209 0.52735406 5.301027 4.9683537 3.9885538 0.2684282 -4.434234 0.8445176 -2.797313 5.3593626 1.588241 -0.2544099 -0.4500683 7.213784 -3.4472196 4.4204106 -4.523003 -2.0196657 5.009241 -4.514988 -0.5958489 3.493053 5.8461103 7.176921 6.0776114 4.261218 -5.0265265 0.49226454 3.5473967 -11.495154 7.7783093 6.1803436 -0.1130065 5.7316256 7.3444686 -4.3578606 -7.211807 6.760822 7.856202 -0.5876165 4.509002 3.0800245 8.724408 2.4427342 -5.159777 0.5473064 0.37067118 3.092843 6.917982 -7.24035 -4.7881885 10.615574 -7.4572396 1.6688694 2.1646557 0.24403147 -4.433381 2.4649727 -4.198056 0.69020784 5.3184047 6.8829184 10.135778 -1.9029577 -7.927251 0.79450655 -7.252511 -4.6067243 3.761732 -0.15757091 7.6165485 7.98135 -4.0521584 3.620278 3.2297096 7.3248763 -0.15691854 0.7613015 -2.6553166 -1.4812683 6.288 5.043469 -8.39493 -7.1079884 -0.09399898 1.4397595 -3.794496 1.0017937 4.6554093 0.6197538 -0.80136013 0.74466246 2.5404196 5.331141 3.0308852 6.634849 -2.4013634 0.9264088 0.26421815 0.436691 -1.2505667 2.175419 3.563714 3.1735504 -1.9643649 -1.8112489 1.9488164 4.0875573 1.0626603 -3.291406 0.31661516 -0.1416841 -1.4329282 1.3137257 -1.6603466 -2.0863416 3.3781402 -5.9334407 -0.35176635 0.65224415 -2.3091226 -2.2594788 1.594409 -2.348149 -0.84658474 0.86213803 -2.9637988 1.2253089 -11.293202 -0.26599646 -5.1066155 -1.5032672 -2.835163 4.9808264 -1.521718 -0.64618725 -1.0226659 -1.9665663 -0.24234173 0.55685186 7.406467 1.5803208 -3.659242 -0.05795692 -0.7055143 -4.5552273 -0.025418192 -1.4310743 2.2519302 2.3257954 3.578837 -1.0813038 -4.0053034 2.17283 5.8399363 0.5960184 0.9199609 2.9558551 0.6731605 -0.65493274 4.219305 -7.259235 -4.673325 -3.1510217 -1.6706076 -1.050118 -2.9929218 -3.921434 1.3361168 -0.4510222 -0.44652927 -4.712796 6.9266405 1.1688399 -2.9978232 -4.9299464 0.020873658 0.749946 2.5890448 3.8066423 -4.1674514 -3.6997569 2.1785374 -2.4436245 -5.8414965 -2.2706673 -1.8937709 -0.6014092 4.3656774 0.40446448 -0.5825514 -1.7175803 5.78645 4.2838902 3.4925 -0.050955027 7.0140295 -1.6068219 1.800174 -7.727801 2.8872924 -1.366673 0.7896834 4.0742755	4-dodecyl-2,6-dimethylmorpholine is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
122391315	5.8864384 10.241477 2.3183675 -6.423577 -4.030142 -8.519236 -7.3711963 0.5150121 -12.324422 9.820033 16.654556 -6.7923865 6.1537213 4.9740157 3.5641422 -5.0123196 6.985049 6.619985 -14.431046 5.210387 -2.4137928 -2.6555536 -0.91287035 -9.2601185 -7.508214 6.5911984 4.951905 15.403596 -5.640811 -7.1917315 -2.2826371 -7.2423143 -5.48158 5.049757 16.770132 8.613565 0.96622336 8.042535 0.40235907 6.722024 2.7370586 -9.803459 -1.4727119 -0.74082935 -8.6320095 4.1047673 -0.04081112 0.77802545 -4.3366127 2.5203578 9.886252 6.8388853 7.7429175 6.740763 2.38725 -4.8468637 -2.9638715 1.653314 0.85069555 -5.44294 1.3773322 -9.351263 -2.7870588 11.546237 2.8264468 -0.16336882 3.6919286 0.5736783 6.8125076 -14.06702 7.6394906 -1.2099756 -6.0105495 0.31858742 -1.5151901 3.896654 -6.4797378 9.663279 4.1308017 4.1038713 -3.5133462 0.38720772 2.696143 12.60372 2.663668 -1.2592854 -4.332031 -0.9854686 10.068535 -8.246903 3.2719023 3.048996 9.180835 -3.3157032 -4.0997305 0.62459564 -1.372709 1.2293438 0.063342676 2.8303754 5.0150127 -0.3032732 -6.599062 -2.2710638 -8.150528 6.842784 -2.416457 0.29977947 5.790462 8.14444 -6.7664876 -0.8277959 -13.891046 -6.495853 -1.4001129 3.679928 -9.808795 7.956409 7.0674887 10.084727 16.726664 -1.3821034 6.009863 1.9190203 11.569451 -22.208046 11.084069 15.050765 -7.060907 11.723639 10.450481 -8.434619 -4.9421244 1.9942974 8.968018 -6.3019958 3.4490116 -0.27754676 12.885244 5.370403 -2.5173757 0.17205453 5.4997377 6.312087 9.725135 -15.9897995 -3.746332 9.66348 -7.1669765 -2.4854858 -2.4001958 -2.5646462 -11.981628 2.0679672 -0.8445993 0.8234437 -2.1813316 9.773153 15.349303 -3.16476 -12.36818 9.065848 0.58435744 -5.8257875 10.45739 0.50828826 1.7319908 11.743736 -3.4964008 5.790954 -1.4133004 9.361777 -1.6837236 4.8990865 -0.8264258 3.8402147 13.967876 3.3873792 -5.203764 -4.2621384 2.3481948 3.7692037 -7.1129336 -1.3076733 7.4342785 2.2821486 -6.7618155 -2.2702255 4.6982985 7.681501 3.7658734 12.54395 2.8829312 -3.6037378 3.5166907 8.718458 9.454108 3.514455 7.3400874 2.354677 1.6303099 3.0214128 2.672524 -1.01993 5.6872497 -4.9250984 1.1648602 -7.8014297 4.978096 -4.248031 -3.5239568 3.681497 8.207804 -10.316262 5.5441446 -4.9231777 2.6708853 -9.566245 5.843279 -4.156353 -3.3012996 10.939745 -6.014058 4.199254 -16.845402 5.1934476 -9.618989 -1.4324049 -5.0737424 6.0152645 7.3645473 2.3712153 0.7527706 -6.4236093 5.0641665 -1.3735576 10.279939 -5.8965216 -9.825353 -10.268959 -3.0346055 -1.5356929 1.1962576 -4.717339 -0.701818 6.4893045 -4.3404074 0.7894674 -4.6532164 13.054448 10.723676 3.8153439 -1.3251641 2.4132712 5.258338 -6.528008 11.922913 -0.4203638 -10.854708 -6.435915 6.954122 -6.257638 -4.4201236 -4.481135 2.1239283 3.9066823 10.763851 -3.176671 10.049871 -3.2171144 -6.757323 -1.4312942 0.8817383 3.50509 -1.8723205 14.277848 1.3248088 4.295013 7.673913 -6.1641455 -8.865302 9.19709 -5.481233 3.232111 8.808892 9.297758 1.0788443 -5.2006273 8.696931 7.9979315 5.821029 2.8252015 5.161657 -1.9750725 3.4080048 0.45051628 0.64042175 2.8368053 2.6183264 1.1425434	(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion, a hydroperoxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosahexaenoic acid.
25246060	5.223803 10.2377405 -4.1455193 -24.180105 -10.186651 -9.257905 -8.730238 15.604125 -9.096741 22.142433 20.871405 -13.915182 16.762669 8.448717 9.848298 -21.538334 11.200457 3.4628482 -33.100746 -16.061848 -1.2532988 -15.748632 -13.301941 -25.196554 -13.209309 -1.6122473 7.3497744 43.731747 -15.500191 -18.568842 -6.1875424 -1.7088447 6.810911 6.3155646 27.524876 13.403788 -0.24805626 15.220401 -0.16776751 0.8590581 12.677525 -10.094444 -0.6741491 -21.35184 -23.678558 11.561405 1.8860828 4.124906 -5.231008 10.008155 23.583681 -11.001689 24.904688 24.43724 17.346134 -10.2558565 -8.809274 -9.379805 -6.1227136 -18.99001 15.270217 -18.186014 2.6976771 29.647497 -9.358967 10.9482765 8.71312 -10.512119 24.054972 -1.9873827 13.765663 12.325167 -32.263058 6.6475606 -9.179037 2.7167368 -19.752369 6.780539 11.76382 -13.37433 -16.761606 -1.5458324 -8.699925 9.813622 4.0212154 0.55750877 6.8555145 -4.0452275 19.591593 -6.2324996 -3.804373 10.680725 26.24164 2.2892237 -3.317094 -0.21009769 19.11552 -0.14231506 12.737609 -3.4187386 11.116932 0.35315993 -20.432629 -12.13999 -16.137566 11.305619 -2.0300167 -6.7329874 18.156662 15.104874 -12.770817 6.1472554 -30.275274 -3.7585504 -5.3798094 -8.330019 -13.120077 6.7106915 17.0624 31.944538 28.35391 3.3378878 18.508327 12.014128 5.5883327 -43.826054 25.77811 27.051252 -3.47356 25.707855 17.338915 -6.381472 -25.806656 16.594408 25.801563 -6.071887 1.06608 9.012475 50.527092 24.235079 -18.151876 0.44508767 -4.591928 20.286356 17.906607 -63.606117 -5.7537665 13.03992 -38.4238 5.828689 -13.773932 0.11420941 -42.881523 15.39338 11.775894 -4.335879 17.32966 35.37245 44.2539 -16.604502 -39.293095 12.548602 -9.455825 -25.480612 9.586641 -4.6614704 4.7332973 27.632069 -22.66104 7.6531997 13.400545 29.776857 -3.2476516 9.275332 -17.228579 -10.706514 34.325195 24.304743 -11.627114 -17.594568 -0.37555432 2.449873 -21.190058 -3.67551 22.47494 8.151576 -12.064867 1.8024416 2.0764744 6.940013 1.3153498 38.503315 12.075247 -10.341511 0.6164609 3.9607062 20.476805 1.6902117 3.6055477 12.583308 -7.163136 0.33120328 15.25894 16.827477 -1.8441244 -5.7028127 7.2047987 -9.440433 10.651921 4.5433745 -18.587952 9.297597 0.73626614 -25.463957 10.04627 -8.328114 8.389845 -2.5591712 26.393833 -4.6232777 -2.2308125 25.21355 -20.522444 13.031329 -35.43922 14.580873 -10.079776 6.5045996 -2.3235729 7.4095783 2.600632 8.449732 -12.299335 -17.310368 10.382632 3.2726922 13.851839 -17.662073 -11.7779 -22.4055 -2.9297879 11.147105 1.004786 -12.892635 -3.0628297 10.571305 -0.382562 0.88417786 -8.507921 23.99034 9.269299 -3.043855 2.790429 3.1979797 5.3992405 -7.498183 14.946787 -18.428068 -9.205745 -8.501272 -3.6205592 -28.622513 -11.070448 -0.7331317 4.363468 18.097694 10.039912 8.851236 13.440165 -8.612251 -13.832515 -5.235471 15.101495 6.905142 3.1061573 22.23529 -0.8557224 -1.1368015 12.385614 1.025155 -25.86321 24.277617 -20.7503 -6.561283 19.115696 -4.9775624 -2.9577317 -7.174852 28.096851 20.964241 25.367384 11.730802 14.474813 6.2541323 0.32458538 -16.156895 3.9944358 14.720264 8.702694 7.646638	All-trans-dodecaprenyl diphosphate(3-) is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-dodecaprenyl diphosphate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an all-trans-dodecaprenyl diphosphate.
92843	-0.48080096 2.3133187 -0.7051201 -4.1813307 -0.26717186 -4.6455355 -0.5261057 1.9941205 -1.7881278 0.10771311 1.0213325 -4.4497085 -0.19186914 -0.8672379 -1.6032281 -1.5029469 -0.24115644 -1.501744 -4.935749 2.2216778 -3.9880986 -3.9346576 -2.0096934 -3.753985 -1.6370244 0.48097062 1.8601063 2.7596078 -1.9339488 -3.884505 0.89512736 -2.7814057 -0.4866518 3.8023682 2.8122997 2.595271 -1.3197254 2.5207171 -0.60156167 4.3055806 -1.0066446 -0.65833634 -0.9776227 -0.79621774 -5.7134705 -0.48476455 0.010474253 1.6946306 -0.5663714 4.1343226 2.510573 1.2544192 0.60155904 2.393582 1.8412753 -0.065791614 2.8116179 0.6427593 -0.5335972 -2.9893384 -0.73563033 -2.7750282 4.7018375 3.8516214 -3.31245 2.347292 3.4980288 2.5939405 -0.11411337 0.40580377 0.37348333 3.7268803 -4.877986 -0.5398337 -2.2243626 -1.0090057 -2.7690928 0.86528 1.1453235 4.384438 -4.164558 -0.948999 -2.1133022 4.0040865 2.8506212 -2.72361 -0.6978545 2.0073485 4.614551 -0.44814658 -1.4635185 0.24765453 -1.1266998 2.607557 -0.9852039 2.105025 0.1658087 0.1285516 -2.4250317 1.7310522 1.449836 0.6736624 -1.9358702 -1.4844528 0.025900034 -1.6628217 -2.293496 0.23255144 -1.1511457 3.025815 -3.0661168 -2.712998 -3.4260595 0.64780724 0.30138013 -1.3760206 1.1887031 3.1553638 0.6676606 3.6033556 1.2022542 0.69774336 -2.428906 0.23750082 0.9943821 -3.7511165 5.7738605 5.586237 -0.62199223 1.0350434 5.9545813 -0.18061665 -3.3913927 4.010195 2.7987235 -1.0578023 -1.7420503 0.4906709 7.427891 0.25941592 -1.1642877 -1.2899605 -0.47115985 3.056122 4.45687 -6.435482 -2.1616764 3.4204612 -3.6400504 -0.016871653 0.7203014 -1.0070919 -3.0861917 2.4781148 -0.47964472 -0.5708524 3.6369395 2.3948646 3.7916415 -1.8975792 -4.547493 0.23307951 -2.4143727 -3.9390986 0.36036226 -3.2322724 5.8823256 2.4640522 -2.4574704 -0.41916952 -1.2931781 3.5349128 1.5492033 0.99468243 -0.8419141 -2.5842948 5.7305927 5.3822174 -6.387302 -7.1753354 3.3189626 -1.148496 -2.6988971 1.9187776 3.9139857 2.5194378 -1.6516585 1.3430604 1.5995237 4.0285635 4.6098065 4.094132 1.3007952 -3.0006375 -0.7804835 -0.22773635 1.6568345 2.6513953 1.4186147 -0.7969179 -2.4744375 -1.3444145 1.0168796 3.4700375 -1.2192847 -1.1276593 2.7524781 1.2856647 2.0964293 2.081329 0.91425157 -0.96907926 -0.48913297 -0.9910412 1.1111089 2.0676851 -3.8836772 -1.1851782 1.6899799 0.52151537 -0.42543322 1.5111759 -2.7126935 2.024294 -5.911399 0.1110841 -1.9335767 2.1765332 -3.65138 2.6761813 0.5788355 1.8344455 -4.524725 -1.78606 2.2398922 1.5288812 2.7883358 0.19539669 -1.5907344 -0.0073421597 0.08148442 2.006853 0.47622672 -0.099786125 2.1525733 -2.0008907 -0.5129616 -0.61647654 -2.545376 0.41001946 4.072203 1.5847433 -1.0886462 1.6119406 -1.5164566 -1.1020536 3.3725495 -1.4897239 1.0203438 0.062176794 1.086253 -2.9177887 -1.0246594 0.17874652 1.7069745 0.72369593 2.4667747 1.3744446 2.9884965 -1.7537627 -0.79287887 -0.36937976 0.94006443 2.3300014 3.882397 -0.41809562 -0.38411528 0.36414713 -1.3006757 -0.88736045 -3.7800896 0.4258593 0.34699988 1.3869033 4.130595 -0.60993177 0.021319974 1.2290304 2.0779972 -0.685122 6.417106 -1.3041496 3.4824424 -3.0924225 -1.936158 -4.867 -0.094766796 -0.014163256 1.7329494 1.8561839	Gly-Leu is a dipeptide composed of glycine and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-leucine. It is a tautomer of a glycyl-L-leucine zwitterion.
44258359	-2.7274458 2.9456527 -2.260028 -2.3336036 -0.040379982 -6.9276524 -6.47887 3.0566201 -0.6786011 1.0494947 7.910782 -9.236777 0.8025507 13.957458 7.021682 -1.8620967 5.703481 0.12248297 -12.15049 5.300188 -3.4452178 -4.5707464 1.5402935 -5.823039 2.013365 -0.9552122 -2.1797383 8.469235 -3.665898 -2.902171 -0.07569045 -1.2679044 5.055382 4.3683066 0.58346975 5.4613123 0.6197379 2.040604 1.7827247 -1.5295821 -0.4415488 2.0319974 -1.1338367 -8.088392 2.3358395 -3.129421 9.2217655 -4.764387 2.3767247 6.8044705 6.7637534 -0.99849033 2.918569 4.901884 -1.4357748 1.4880333 -5.39322 -5.9075494 -4.0660906 -0.84415436 -3.1771767 -2.923021 -2.8049986 1.4303484 -0.53145087 -0.63418 0.44644055 3.1637301 -1.2984719 4.1826987 3.4975417 -1.3504155 -0.8077576 1.0318689 -2.7948687 -3.7375169 -7.4588914 10.812021 8.213872 7.8466077 0.6739526 -5.1515326 1.0158899 0.528934 0.63633406 -1.1748083 -0.60627615 -3.2473643 9.594355 -4.444879 -2.3796256 -7.133995 0.103201866 -0.74532527 2.353467 1.2678199 1.4470506 1.1114126 -4.550705 0.3843268 -1.8949767 -8.250418 -7.1957417 -2.5620146 5.046489 2.1572905 0.28705886 -5.5241528 2.895767 -1.1396048 -5.041581 -1.4216342 -3.218452 -1.4574126 7.5994263 -3.8731978 2.0266519 -1.5637227 2.5865715 6.810713 4.1525245 0.576538 -4.4172754 -3.3493083 8.092794 -7.0287113 5.1694474 4.976536 -4.7324343 1.9566823 3.572927 2.030329 -7.7520723 0.83843577 9.743507 5.204319 -2.236335 -3.3786018 3.118051 8.494193 -3.182295 -3.2371423 -2.8577545 5.686747 10.672329 -5.8842936 -0.98228556 0.9634408 -6.393908 0.20383763 9.077944 -3.890756 -14.898495 2.9553826 -4.4519024 2.1202745 5.035742 1.0587804 0.14264935 -8.736616 -2.9956608 0.56820166 -2.1656492 -3.5758934 10.676576 -3.456892 10.244659 6.0875316 -2.6503835 -4.36788 0.3824044 2.5399344 6.232548 -2.1769197 1.9802203 -1.5900155 5.1021447 1.0895468 -4.4613194 2.591209 5.4775147 -1.902439 -8.140924 -3.1798372 3.3984718 -2.0493786 -7.164845 3.8606806 0.24391559 1.7711614 5.698471 -1.6671435 0.09778993 -0.24715433 -6.7732167 -1.6053989 2.6285744 -2.6748853 -1.5864409 -2.0243754 1.27948 -8.409244 1.5990453 3.3376172 -0.8491692 0.22179565 -1.0949975 -2.1823092 5.793485 2.7710493 -2.639719 6.8397613 0.99322003 0.59000945 3.859908 1.7517453 -0.6586841 6.04367 -1.1485499 -4.037799 1.6511755 -9.316605 -6.4913874 -2.91069 -6.1679 -1.0256625 8.98159 -3.987301 1.9528428 -5.7033987 3.962317 10.667562 2.388838 -3.0769641 -3.7817857 -0.36128888 -2.223116 1.2048259 0.1130536 -2.2275507 0.58104444 -6.2730446 -5.349595 -0.60094273 1.0612597 -2.3882432 4.9285116 -0.28460422 -3.818524 1.6350588 0.3469098 5.6224184 5.1027045 -0.34436217 -4.0644884 -0.84249306 3.5125332 -4.8340607 1.0339726 -7.9067554 -0.36220574 -4.964363 -5.407501 5.539525 -7.9796042 0.151151 -2.0320754 0.57454777 0.17586944 5.9638658 4.3409934 -3.0789344 0.465954 10.145737 9.716435 -3.290885 4.952412 6.164385 2.3647041 -1.3065923 -9.406876 -7.2376075 -6.1189356 7.626582 5.4871078 -4.150257 3.8260393 0.22022082 7.501722 0.97814417 0.6469355 1.2363933 7.461044 -3.210898 2.6575625 -4.0443583 1.5477877 -1.6246328 1.1683004 4.4700313	8-desmethylsideroxylin is a monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
91825648	0.6021962 2.154262 -0.25949946 -1.5713029 -3.8442748 -5.312605 -1.1504331 0.8641991 -2.1685688 3.6643906 3.6833262 -2.6068487 2.4329207 -1.3365929 1.0979804 -2.5523732 1.6993214 -0.7437536 -4.209671 1.7762723 -0.69290054 -3.4938915 -1.2962849 -5.2222834 -2.567256 -0.061830163 2.920595 5.303448 -2.2112424 -3.6710052 -2.7388186 -1.353205 1.2734046 3.1089194 3.141789 3.5594854 0.18054299 2.301191 2.2188966 4.4083095 -1.1040187 1.2558768 0.28695112 -1.0752562 -1.7487401 1.8564042 0.05580081 -0.8980071 -2.2117245 -0.01719904 4.5045996 -0.12399799 1.0287026 3.5114565 1.9574531 1.3978571 -0.8975461 -0.01378914 0.40063688 -1.9058453 1.4535484 -2.1585035 -0.06532904 2.9754808 -3.3732464 2.7987618 2.3019238 1.0171566 1.8406763 -1.0778279 3.9804502 3.5267208 -5.3140717 -1.0978239 -2.5783339 -2.3989155 -4.7203608 0.9746878 1.6103961 2.08077 -2.6036212 -2.7199085 -1.3940732 2.5502656 2.4569845 -3.0922208 -3.305331 0.69173676 1.337549 0.73795396 -0.48585397 0.44872653 1.3973532 3.4031744 -1.6222426 -0.29710078 1.8360764 -2.7593913 -2.5029473 -1.0851166 3.4521394 -2.0105593 -2.9233074 -2.7142763 -1.6123658 0.19684857 -2.6093688 -0.16417542 0.6705967 1.9447784 0.33004406 -0.2326602 -3.9777722 -2.1363356 -0.13562682 -0.8987151 -0.006297916 3.2064164 1.0752232 3.5693572 1.4910399 -0.98533505 1.2602563 -1.3247865 0.4034772 -2.938288 4.450223 3.3787339 -1.9243739 1.2017381 1.4259464 0.27577692 -4.84996 2.39134 3.1123521 0.58381003 -0.5724245 -0.4446783 7.2302775 1.9046483 -0.5294674 0.31196958 -0.8641804 3.6392703 4.1670113 -7.771529 -2.3343663 2.196333 0.07564819 0.33727133 -1.6468148 -1.0021951 -3.5567555 1.1645657 2.8309639 -0.05291894 2.976847 2.1199944 3.617097 -1.3186255 -5.602514 2.209039 1.1774381 -2.0324264 0.40538204 -2.3886893 5.059718 4.464999 -4.07772 0.17741016 -0.32424325 3.3631659 1.5904045 1.6983963 -0.656976 -0.51634336 5.1211195 3.8439345 -0.56422746 -2.2007184 2.289113 -2.123561 -5.594548 -0.26087376 0.8572711 0.3230862 -5.6414824 0.2835613 0.51837564 0.30410355 3.4894316 3.631601 2.8361878 -1.0026003 -0.7294896 1.6105247 5.814165 -0.38709873 1.4186822 0.27350783 -2.7697191 0.541762 0.35763875 3.4417036 -1.6625053 -1.918597 3.2762065 -1.1081859 3.27391 1.0795428 -0.0803349 1.7580483 1.8382432 -1.9683203 5.1331277 -1.3380845 -1.9516497 -2.8150198 3.36416 0.88158053 0.10114906 3.978151 -3.8581326 2.5137682 -4.2888203 2.0164428 -0.48704672 3.0575056 -1.4224318 1.7693605 1.0549897 2.8266952 -2.1206517 -1.5623541 0.9147429 -0.293536 -0.21490486 -2.3331203 -4.0383034 -2.5823824 0.21650831 1.2713535 -1.097629 -0.32226413 -0.07290633 -1.6771564 -0.7664303 0.65548503 -3.2617188 0.2064317 3.3478985 1.0555199 -1.2643231 1.3491712 -0.5014315 -1.1531974 2.5458105 -0.72110337 0.641715 -1.7644972 0.014550095 -4.638612 -1.1329815 -1.8186381 -1.9700189 1.5890743 3.3648655 1.0582647 2.1249902 -1.9658254 -1.6818459 0.66412485 3.0159805 3.8959334 -0.1263634 0.904143 -0.9276899 0.7643159 -1.1425647 -0.1344668 -4.446002 3.5920541 0.46042815 -1.0003996 0.27812624 -0.8306822 0.37143555 0.78974676 1.1632184 1.7709832 5.7007627 -0.75066954 0.534982 -0.80708486 -0.8653648 -2.7485788 0.81463313 0.714767 4.522679 1.8389846	2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoate is a hydroxy monocarboxylic acid anion that is the conjugate base of 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid. It is a conjugate base of a 2,4-dihydroxy-5-methyl-6-oxo-2,4-hexadienoic acid.
193325	-1.509546 6.154122 0.9788879 -3.1458402 -3.5321236 -7.759377 -2.6849122 1.3698694 -1.1719517 0.5434333 3.7621877 -5.918371 -2.158306 2.057186 -0.36878753 0.64126325 -0.8564898 -1.4792185 -9.435017 3.8548071 -5.3484993 -5.4289317 -1.5021638 -4.511149 -2.5380893 2.3989422 1.7260907 2.630378 -1.6189795 -5.586888 0.9957075 -3.5804515 -1.059412 3.8746605 4.035447 4.1322384 -1.8505427 3.7098672 -2.542488 3.353371 -3.7288105 -0.27956295 -1.6199288 -1.5741082 -2.872849 1.5641048 -0.05433117 3.2087748 -2.2662728 5.296071 3.9210203 1.6306815 1.2115988 1.6652526 3.277484 0.8142439 2.0889964 3.5068974 -1.0335091 -2.0336401 -0.12469159 -5.1130505 4.310087 4.6746764 -1.971872 0.18412097 3.7759492 0.6348819 -2.1428697 0.882519 1.7444549 4.644876 -2.9017076 0.38077894 -3.1340666 -0.81926614 -3.2210891 1.3392977 0.7653451 3.0302005 -3.3847704 -3.3799853 0.23283425 2.1226668 2.25211 -4.663148 2.35037 3.4671507 5.6697574 0.6368016 -0.50611264 -3.7179742 -0.42403477 1.8034083 1.9503633 4.104096 0.120585665 1.0815977 -3.1239898 0.5085867 3.5510437 0.08540704 -3.828948 -4.2752285 0.92146766 -3.2665064 -4.2393847 5.30516 -0.5310916 0.018122483 -1.316982 -3.8989654 -2.7125833 -1.0020914 2.4861765 -1.9201429 -2.6460176 3.0004709 2.369724 3.3156078 1.4243894 2.6279273 -5.478348 -0.4357654 0.9175477 -1.7152785 4.047689 6.662818 -3.1694436 0.5970745 2.5051644 3.2030778 -4.1771626 2.2959948 5.8101883 -1.4390328 -1.6420467 -0.78845316 8.423934 -0.20263 -2.9974766 -0.5536887 0.18450558 3.4785273 6.787882 -6.6460285 -1.2261478 2.5301936 -0.93079925 1.0979128 0.9496949 -0.22317825 -6.622213 1.8067764 2.1021886 1.8519067 4.7841315 3.590162 4.677011 -1.4993522 -3.8586166 0.13703904 -1.0626209 -2.82991 1.2818323 -0.042271316 7.655491 -0.5960968 -0.9202809 2.4792116 -0.23686786 4.8086457 2.3432555 -1.9841315 -2.9901853 1.2448597 7.8757334 6.6162333 -3.3595629 -5.965687 -1.5741911 -2.0341334 -6.0185776 2.4094465 2.264713 0.25172046 0.0089863315 -0.43375468 3.5952468 2.3814225 3.0057025 4.1930127 1.5416209 -1.5938684 1.2517164 2.1684985 2.3267717 1.6111364 -0.33091816 -1.8726178 -0.6804302 2.317068 2.43744 1.7883904 3.0771542 -0.71273077 -0.89702106 0.008841202 2.6031358 0.7967165 4.637029 -0.88256264 -0.55295455 1.7030742 -0.17092451 2.4922895 -3.0856874 0.3506095 4.3309126 -2.2939813 -1.4717784 1.0406654 0.078646034 3.5221925 -5.059122 -0.6968249 -2.6592166 3.2861996 -3.4240842 3.7296605 0.87696576 2.580449 -1.6503532 0.5031417 2.618344 -3.7309504 1.3159919 0.29475248 -4.0527186 -2.6467564 -0.7040604 -0.43837345 1.2512273 -0.92940116 5.718914 0.43497822 -2.638371 -1.3517848 -1.7309954 1.8692372 4.2799244 2.2963498 -0.67393047 4.2080927 0.088676035 -1.6013948 2.0961018 -2.108343 -0.8998137 2.856977 1.6330879 -3.0987484 -0.16535096 -0.9281144 -0.19480616 1.2468126 3.2764037 -0.048944376 4.145572 -3.984467 2.1590316 -0.75971115 -3.607094 0.38709256 6.3566546 5.5164013 -1.4899508 -3.411694 0.18871212 0.34836537 -1.159934 0.73508215 1.3087533 1.6848967 6.935704 -1.2816114 -2.0533226 1.1765896 4.5861096 2.2840047 3.3033087 -1.8536892 6.0956535 -6.418742 -1.7035449 -5.77369 -2.961163 0.26512462 3.9703226 2.3588781	L-idonic acid is the L-enantiomer of idonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a L-idonate.
94211	0.6206864 2.243488 -0.76126766 -2.4653358 4.157634 -3.723117 -2.5397682 4.183469 -2.2769508 1.9647474 -0.009503096 -5.290856 -1.7550969 -1.3535807 -3.5796025 -0.541957 -1.151982 0.2605881 -5.4877396 0.5755682 -3.1316092 -2.4465256 -3.3907163 -5.467708 -0.1719561 3.628797 -0.6009699 3.348456 -2.019947 -2.587614 0.905768 -1.78868 0.06307581 3.2386699 2.906195 1.3506043 -4.174315 5.1620054 -1.2270405 2.8031666 -0.5676674 -3.8020475 -0.9761696 0.027376667 -6.0000057 -0.25340003 -2.4648592 3.5624976 -0.34241495 4.5051537 -0.33161163 0.8447969 1.4254473 1.7766871 0.4710241 -3.0538244 3.5937376 -1.1782885 0.056391783 -4.2393794 -2.838389 -2.571128 5.20417 4.5044727 0.41049004 1.3920538 1.0761495 0.85835266 -0.22581759 1.1894414 0.29839337 1.4404185 -3.3903568 1.9126506 -2.160334 -0.25973856 -0.78012913 4.037922 1.5215907 3.5894942 -5.218432 -0.42373797 -0.81238675 4.6454954 1.7500277 -1.6016762 2.4727569 2.5700607 7.573537 -1.1876535 -0.679198 2.233063 -1.0380853 -0.010193147 -1.7817013 -0.34538367 -1.2042241 -0.8502207 1.7003078 4.8251324 2.0650232 3.905993 -1.5282553 -0.66167325 -1.8114284 0.6596284 1.2732704 0.70731187 1.4373766 4.119136 -3.7277427 0.52130115 -3.874638 -0.032798745 2.5052485 -2.8072994 0.41072527 1.2000513 2.342014 4.6220226 3.9208393 2.639101 -5.837072 0.77549016 -0.61806864 -4.973954 4.213347 5.3310294 -0.2278171 2.192833 6.6260295 -2.6448615 -0.1800819 3.8317726 3.0474527 -1.5159788 -0.47164106 1.9483894 7.3528686 -0.12967959 -2.3411853 0.38009638 1.5392032 3.501624 4.872423 -6.24628 -3.8318703 7.4454155 -6.2514253 1.7813284 2.832729 1.299929 -1.2441235 1.7216233 -2.7304764 2.7430484 6.283326 4.7366858 5.3490644 -0.117860466 -3.9788723 -0.1725954 -3.757775 -4.308811 2.3523424 -1.2136966 4.730774 2.9962626 -1.0681936 1.9239901 0.89042497 3.1056764 0.37945926 -1.1599684 -0.26108116 -2.3833475 6.5469074 2.920778 -7.652001 -8.481312 1.8490052 -0.07649656 -1.847973 -1.4622238 5.601181 4.017542 1.320645 -0.9599371 3.3802974 3.8929129 4.301201 5.5128703 -1.9791658 -1.5289485 -2.6777813 1.8761742 -1.2158214 3.9354846 2.2189238 -0.6793699 -3.493784 -2.4399576 2.60504 2.2415886 1.7484677 -2.5855608 -0.74045604 0.99744976 0.30820215 0.7573104 -1.8966246 0.35369515 0.6133071 -3.5755916 -0.7559463 0.95994264 -2.9620054 -1.5055196 1.7544521 -1.0366719 -0.8375576 0.73409617 -1.2506323 2.8283513 -8.595566 -1.4829596 -4.1062236 -0.3200619 -2.7976172 3.198464 -0.75826937 1.4368805 -3.7484045 -0.80422926 0.95984733 2.4594274 6.2587852 0.46327448 -0.21599315 0.39566237 -0.837036 -0.011303298 1.643084 0.8606075 3.1499004 -0.29656065 0.65035146 -1.3489944 -1.0687335 2.1477826 3.3157964 -0.07744137 -0.56612194 1.8268442 0.19784024 -1.4613247 2.19812 -6.6311107 -0.8999276 -0.6265194 1.6757882 -2.476375 0.2711525 -1.2853106 5.1553674 -0.48594892 2.9237235 -0.86883724 3.5030394 -0.82967216 -3.1208339 0.658338 1.1854658 -0.5059049 3.8377082 3.8413482 -1.0136133 -2.990552 1.3306789 -0.40307757 -1.428488 -3.9119139 -0.4999818 -1.97181 5.380472 -1.4259909 0.62753636 0.9987947 1.8499167 0.2687333 4.6094694 0.41715348 3.7215815 -1.1651083 1.0392693 -6.1346755 1.6732063 0.39506197 0.23815835 3.3520212	4-(aminomethyl)octane-1,8-diamine is a primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5.
5288096	4.4292426 8.581209 -3.177985 -7.3192096 -3.2834747 -4.1407375 -8.337089 6.0765443 -5.9201117 2.469884 4.0060496 -9.561894 -4.843835 7.323519 -3.4400065 -1.3171542 8.109675 1.4694235 -5.174843 6.5329127 -6.329375 1.995896 -11.615506 -12.594706 -0.34627944 0.121747285 2.5919726 12.068742 -7.51292 -5.162298 -0.18652661 -0.061554894 -1.3520631 8.026074 2.2102828 3.4590075 2.7489433 7.311885 -4.036612 1.554703 -8.995026 -3.5570114 5.3265686 1.5116097 -6.6298213 3.7647724 4.608253 -6.4596953 -0.9143271 0.20897736 4.7816076 2.3120441 1.7716616 0.93453807 -3.6157699 1.7585803 0.27383927 0.636387 -3.1953778 -3.8830028 5.932696 -8.555969 0.914732 10.517083 -3.429837 1.7497964 -0.00570371 -1.8676555 1.8407174 2.227966 2.5649798 1.2580596 -4.2275653 -1.9585047 -1.5995395 -2.5310338 2.388731 10.269216 7.2252884 7.440081 -7.4331255 -9.440894 -0.0958249 7.0572286 5.660902 -9.849254 1.0548613 6.3139176 13.070534 -6.3468204 -3.6235018 -1.6330163 -2.340797 1.6358035 -6.7620206 7.9971075 -8.403077 -2.0210056 -5.1135373 3.9357038 1.706797 -6.9336114 -9.050685 -4.7546782 -2.5115812 1.780112 -4.6876545 -0.10207046 -2.7711122 6.0168943 -0.83179235 -2.3681724 -4.954211 -0.43097895 9.243234 -6.0615935 -3.2603304 4.6561713 3.5203507 7.260513 -0.7467275 0.83684146 -6.3567734 3.8561418 2.0876682 -7.210923 9.209744 10.939798 0.61327755 3.8127477 4.8444443 -0.87923145 -15.083821 8.215614 9.259974 0.17610823 1.7874835 3.1598372 11.9345 1.5642806 -4.261097 -0.3728002 4.1828766 5.607101 7.6444554 -7.186977 -7.9025245 10.983007 -3.601515 2.8459883 2.6362307 -3.2834206 -3.7512972 -0.66606486 -1.93313 1.5722531 4.8742414 7.0609865 9.43761 -0.921767 -9.797516 -2.6956646 -12.363708 -6.350182 -4.2277412 -10.112324 16.299772 4.810892 -1.863318 1.4517212 -2.3563702 -1.4679378 7.5953097 -1.7332737 0.12929575 1.8559343 5.9637356 7.3955984 -8.821433 -1.7207991 6.2606606 -0.90740144 -5.8330026 3.957158 6.8516088 2.222682 -0.26788443 3.9449234 -0.4524062 6.5661316 12.068908 0.9702729 5.3987765 -2.5326834 -5.69825 2.1639404 1.1623323 1.3376755 3.3770907 0.6931733 1.4489005 -0.41329756 -0.0356192 3.050462 1.8696632 3.2637548 6.7805076 -2.389951 0.88786626 6.4045 6.0057936 -1.1886108 0.4218449 0.5019636 8.612993 -3.7471478 -0.55740714 -8.749754 -0.5100907 2.2618084 4.882909 -2.1997755 -6.536916 -2.377004 -9.403973 -3.0607738 -2.3781667 0.6589714 -4.150211 2.7384572 -0.48049945 -2.8353465 -1.0342854 -1.4892278 4.050188 1.979345 2.30722 2.8237038 -2.2200592 -2.6511567 1.6873095 -5.8607364 -8.95157 -0.033682376 -1.8002192 -5.0914664 -0.024562359 3.501287 -7.987394 0.7235112 15.412795 4.3799353 5.1771817 0.57070374 -4.8421307 0.5053603 6.887679 -4.8058624 -1.7411827 -8.15062 0.51218504 -4.627308 -2.9058723 4.116296 -3.1865385 0.04928285 -0.83569264 -4.2825284 5.029833 1.3486677 -3.9892344 2.1799228 0.5046199 5.2085342 11.862945 -2.3795185 -7.9793663 -5.101847 -12.341693 -3.4128535 -10.372643 1.1576891 -1.8928714 -1.296309 4.189516 -3.1987088 0.80435085 -0.57152784 3.177857 -2.5464833 5.895837 -6.2555075 12.496706 -6.6625 -0.62555814 -10.851564 -1.1421156 -1.1387919 3.9930775 4.5231795	H3[(2R)-HP-DO3A] is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.
52921651	-4.1806173 7.978492 4.1529393 -0.7324113 0.3207701 -23.756178 2.4821436 -2.0682507 14.673305 5.3237987 -0.09800899 -5.7627244 -11.680699 9.961281 6.870401 -2.5398476 7.2256856 -10.844865 -29.547892 14.301498 -7.1883326 -18.569841 -12.946877 -5.440572 -11.34191 2.3659692 2.3022356 8.622986 2.0317512 -7.46547 3.7549164 -2.2910292 3.1864853 11.274419 20.972519 -0.10482761 -6.847025 12.589173 2.2700524 -0.31789353 -12.722563 6.04428 -2.890792 0.35271692 -2.852983 -1.9258666 -1.1447684 7.4480386 -0.35520974 25.599724 8.692523 -4.5983114 12.697472 1.3368473 18.823746 0.89206344 -5.353446 12.051692 -5.481681 -2.746616 5.421833 -8.893345 0.995859 7.953721 -7.5271792 -0.7209487 5.766324 5.7940054 -0.37434196 -8.978678 0.14892514 5.085276 -13.431018 5.6608095 0.25520143 -8.439155 -21.511679 13.790606 -0.5468839 4.107414 -12.685311 -8.354718 -6.511368 3.8612669 6.9430175 -3.4371922 10.093436 1.9392781 10.473322 -3.9889371 -2.5048213 0.35582605 -0.15081516 4.684101 -2.37981 -5.1658463 10.201997 3.8325746 1.5509609 -5.223595 11.946924 -2.1968257 -16.374548 -0.61145157 11.648915 5.615087 -1.542921 -0.13719422 1.2472776 6.5586624 -9.41408 7.4050117 3.7214544 -2.3006952 17.665855 -11.73824 -4.3148727 6.7776957 12.522342 8.846965 10.956094 4.4817724 -12.7995405 -4.4621286 8.571541 -24.43191 20.55171 8.923387 -15.760423 10.211497 0.10630937 5.244046 -15.957863 21.204298 25.262838 5.60094 6.0472827 -3.655381 18.987204 17.329035 -10.170803 -0.4702077 3.2956953 4.54027 25.900446 -9.144986 -9.355033 19.559784 -15.798101 2.2383132 10.059523 5.2237325 -11.964197 5.559075 -0.23166415 6.55838 22.242489 11.675648 24.094988 -6.0373187 -22.815327 1.6353189 -10.446087 -0.38797653 7.362739 -3.2947774 33.719833 10.463801 -14.842937 -0.26473016 10.881793 14.748951 9.376578 -1.4440165 -4.137442 0.060480967 15.268836 16.049976 -3.9097872 -2.733148 -13.098661 3.0214953 -11.80438 -0.042361654 1.1375624 -5.29394 2.4242291 -8.697324 4.6492577 -0.8604926 7.5297976 6.1088996 3.6444285 7.9098687 2.1897697 7.9152164 2.4393597 0.39742896 3.1695342 3.095551 1.3884768 -1.572812 6.7261167 17.025366 6.4711847 -0.6872634 -2.5428407 1.5412605 -0.12510365 9.746531 1.985459 -3.7323098 -9.257415 -5.250016 -6.867281 10.22581 -2.1167152 1.0102217 5.406538 -7.214358 -2.3446803 -1.6382383 -0.60309273 11.7138605 -5.206324 -11.7438755 -11.370984 3.943389 5.6319003 5.7547364 0.5725316 3.6111217 3.0419588 1.4047135 -2.9680266 1.8746313 12.314948 -1.3936373 -17.151712 -7.7279015 -4.2315545 -0.81340134 -0.86541325 -2.925106 9.854274 2.9231005 2.5727477 -8.452247 -3.129138 -3.9768717 3.9458442 3.760248 -7.5410576 7.4048133 7.7635684 10.243444 -0.04497239 -17.418804 -7.278837 5.5651426 -9.63753 -7.0149803 1.7995241 -1.6202468 2.4618032 -4.5228667 7.5140967 6.870819 11.998918 -2.2809749 1.5691217 -0.8172273 1.6731805 1.0022081 18.286455 15.302063 -1.9244087 -7.8616686 8.906402 8.201209 -0.91738945 -3.3631086 2.2014146 2.0076215 11.707872 -10.942535 -6.741634 -4.913116 14.497059 3.7044284 5.6945014 -7.6944146 21.453875 -2.9573052 4.4931293 -18.581585 -3.8238394 -4.821379 9.197251 5.1327505	Alpha-L-Fucp2Me-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-alpha-D-galactosamine.
131801210	-2.7494972 9.265768 3.5964963 -1.4212685 2.7760372 -23.017742 1.201235 -0.17820457 12.905318 4.7530937 -1.4429405 -6.8101935 -13.52525 10.295519 5.3602223 -1.8554701 6.625671 -8.3460045 -31.490818 12.500579 -8.323069 -18.606977 -12.300158 -7.405252 -11.850353 5.256868 0.20483531 8.588647 1.5139863 -7.6289506 3.277806 -2.093856 2.7810779 11.033872 22.731812 -0.058660395 -7.2379475 14.951074 0.10526231 0.78365326 -13.626147 1.410386 -3.3228197 0.5287366 -5.3176866 -1.2397251 -2.3539608 7.7838097 0.39917237 26.09092 7.907213 -3.1516273 12.205613 -0.5049235 18.176846 0.062500864 -4.075135 10.260625 -3.931373 -2.533764 2.4516702 -9.643901 1.7497456 9.065544 -5.104052 -0.5057302 3.9173052 5.4708223 -0.93159056 -9.334869 0.02324643 4.9718304 -12.967398 7.3490934 -0.03755203 -7.49334 -19.62412 15.381996 -0.7669021 4.8307247 -13.64797 -7.6241245 -5.0469375 5.2430253 6.447762 -2.6212463 10.514891 2.5316663 11.7007475 -5.9385076 -2.2652051 0.76883423 -0.47778 1.7894405 -2.72068 -6.257242 8.39558 3.299332 3.6982348 -1.9944332 12.350979 -0.62213516 -14.844988 -0.048535086 10.688405 6.849247 0.4669719 0.8534535 1.8967394 7.227684 -10.214072 8.603606 3.2687032 -2.591785 17.790215 -11.831565 -4.05911 6.0612183 12.8618765 10.001905 13.096182 5.2728934 -15.058805 -4.02294 6.2215114 -26.882126 20.528973 9.990634 -15.456313 10.258193 2.214252 0.7647114 -13.71368 19.605803 25.972382 5.665676 6.868159 -3.1449122 18.619404 16.143375 -11.4194565 0.5300889 3.7140286 4.496251 25.921164 -9.479923 -11.356255 21.49067 -18.027533 3.2500212 12.114298 5.4614687 -10.168513 5.050207 -3.6319149 8.386894 22.865166 12.513002 24.239988 -6.324166 -21.69066 2.616741 -10.157466 -1.5900431 8.280588 -2.0280774 33.510014 10.864744 -11.986176 0.93963933 11.274275 15.3765135 7.318854 -2.8227015 -3.765985 0.16256517 15.092571 13.628103 -6.892178 -5.550793 -12.889041 2.4832518 -12.504168 -1.3351827 3.0655522 -3.7885182 3.2914057 -8.834726 4.6130147 0.3786457 8.441221 9.411459 1.9933058 7.526423 1.1520988 7.644924 0.8528735 2.7500553 4.08298 2.4700077 -0.32854223 -1.6680881 7.831108 16.808105 6.638256 -2.4977937 -4.911005 1.6403792 -1.4489692 9.0156145 0.9289355 -3.8608155 -8.544586 -7.8432937 -6.731733 9.627682 -2.343158 0.836196 5.009395 -7.7453413 -3.2521 -1.8917533 0.23344308 10.938861 -8.69798 -11.944591 -13.039612 2.0004272 5.2141566 5.4273186 0.25197363 3.6544275 2.483743 1.3400955 -3.691893 1.9157188 15.959613 -0.29631597 -16.04679 -6.8718143 -4.627204 -2.8156316 -0.82466894 -1.7630374 11.66161 3.7034984 2.9541397 -8.775314 -2.2237642 -2.7704544 5.292314 3.2006974 -7.503645 8.756535 8.445233 9.516172 1.2885845 -19.878626 -8.251499 4.7998214 -9.334111 -6.330641 2.0509746 -2.4279063 5.0201244 -4.6722765 8.780308 3.6659691 11.882009 -1.7947893 -1.1306509 -0.70381635 1.5443228 0.09269412 17.658216 17.793005 -2.6847064 -9.236694 8.560168 6.523423 -0.026517853 -6.413463 1.4100177 -0.36486176 12.853713 -9.606892 -6.943351 -5.741518 15.093207 4.8925457 4.673588 -6.067027 20.81792 -2.4247382 5.5049925 -17.654184 -1.5922619 -5.158756 8.452819 5.18893	Beta-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-alpha-L-RhapO[CH2]5NH2 is a trisaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-alpha-L-rhamnosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
5273472	0.62132543 3.9901774 -0.6211761 -2.6202147 0.32263643 -5.147844 -4.844255 1.8310506 -4.2905946 2.867195 5.2488484 -3.4343417 2.2582777 0.70913374 1.4687839 -2.8749213 1.2393359 -0.010272421 -4.9878902 2.7931712 -1.9563444 -0.6770304 -0.006831901 -3.8731096 -0.8229236 -0.58202994 1.3452375 4.56295 -1.7072424 -3.549329 -1.3831934 -1.0546362 0.59200424 1.4161807 1.917322 1.941858 2.2536151 1.0940651 1.0163369 1.3884401 -1.6747415 1.4774729 0.7751058 -1.9752421 -2.2665684 -0.6130699 2.2866156 -1.4926542 -1.6043856 0.05018688 3.9456594 0.7683061 -0.19893266 0.8680752 -1.8494034 -0.77621114 -1.692349 -1.7671254 -1.55934 -0.5080311 0.08052315 0.93715554 0.38131037 1.0334806 -1.1025655 2.8928638 -0.47645354 0.24777472 -0.1154403 -0.4073058 1.3767579 2.1933234 -3.5159526 0.08362684 -1.7755463 -1.2283548 -3.0644946 2.9275105 2.4702187 5.0682034 0.4760438 -1.6972299 -0.49693727 1.3936571 -0.79596514 -1.4670575 -1.1218272 -1.9425578 2.8761919 -0.544157 -0.7851432 -2.950011 0.5100788 1.4716835 -0.578797 -0.90301377 -0.3823122 -1.2245696 -4.5050974 0.07272864 0.43595755 -1.0865735 -1.787272 -0.96970606 0.60518503 0.7923324 0.858345 -2.8560781 1.3389827 -0.012634426 -0.20454481 -2.3913703 -3.752807 -2.1484017 3.3648179 -1.6273991 2.0460358 2.7602468 0.2633283 3.1026213 1.1154972 -1.5415148 -0.7655287 -0.6301599 3.6551907 -4.2896566 2.3405252 3.353557 0.18331322 0.001541731 2.9435234 -0.93665713 -3.9115407 1.0313296 1.9839236 0.9973546 -1.6777862 -3.5193374 1.178492 2.7220864 0.38902295 0.66038865 0.4027088 1.6872308 5.0483055 -4.6594973 -1.5505911 1.7385187 -2.5709352 0.22814335 3.8559258 -2.7851596 -4.8589573 0.99630237 0.03074669 -0.002620384 0.09500555 -0.17085089 1.8397299 -4.222338 -1.7110542 -0.06629601 -0.05905535 -1.7506299 3.445959 -0.6847162 4.8157682 3.112029 -1.7349296 -2.0464787 -1.3808992 1.0882727 2.86606 0.64493495 1.6054506 -1.789405 2.9699938 -0.29567787 -3.4148831 -1.505953 4.0263047 -1.1635414 -3.959679 -1.2556182 1.5324132 0.47103125 -4.68572 0.17276752 -1.4262719 -0.044302627 4.601149 0.07214752 0.68563443 -1.3684462 -1.9194862 0.81108826 4.528433 0.30015093 1.0640646 0.5122421 -0.0986816 -4.0781446 0.6759727 1.5912434 0.064418495 -0.8407669 1.4821806 -1.5010126 3.9079063 0.9396324 -0.26620856 3.8495064 1.974288 -0.4467777 3.2397015 0.055427596 -1.1909728 -0.3719753 0.09141653 -1.3707048 1.3569756 -1.9146029 -4.289632 -0.72068983 -3.6912327 1.9920614 1.4593842 -1.1503288 -0.72677463 0.055505067 0.983579 4.7788777 0.41641647 -0.9107556 -1.4695989 -0.4663064 -1.0806847 -1.4014978 -0.4879342 -1.608133 -0.27986655 -1.0527476 -1.0311196 -0.07052733 -0.8118948 -0.8742789 -0.13312458 0.35148394 -2.4091337 2.0178683 1.3378662 2.9038858 0.55352205 -0.101781726 -1.3296402 0.57694364 2.9723318 -1.9874604 0.1277996 -3.5923543 -0.30308956 -2.540896 -3.7085733 -0.10063153 -2.3735743 0.3223807 0.6574928 1.498368 0.8908355 1.3525512 -0.43378395 -1.4000418 1.5254884 3.4981508 1.811863 -1.1041899 1.5787889 3.5646145 0.15004537 -0.41881102 -3.9068296 -2.0295126 -1.866045 2.5352473 0.9325629 -0.6814531 2.9824605 -0.32655331 1.3750343 0.26472935 0.9970478 0.63193274 1.1118257 -0.3815071 1.0647249 -1.8344145 1.3207796 0.7995679 0.58383083 3.0529428	Cinnamamide is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position.
10563682	-1.8403203 6.843621 -2.5917356 -2.6432753 0.127711 -6.7590284 -7.4862056 3.1059608 -3.5422876 3.0142841 3.1473165 -4.5500565 0.5581734 7.9000273 3.489722 -3.1522975 3.2219586 0.97798294 -8.087749 3.4126625 -3.2302845 -1.3113871 -1.9574801 -4.677334 -0.20797631 -1.1905303 -0.6330707 6.155736 -1.3656654 -3.8297167 -1.5136815 -1.8010399 2.536222 1.4830492 0.6606804 4.1600904 3.3865228 1.1012081 -0.22885385 -0.45720926 -3.2119687 2.3378623 3.825746 -3.6626527 -3.3434997 -4.244009 6.262734 -3.0439112 -1.1157722 2.8302798 6.948991 0.15400836 3.2512162 2.535233 -2.8311217 -1.1910108 -3.048453 -5.2675867 -4.434964 0.61154616 -0.19625655 -0.23401535 -1.9271598 2.0221698 -0.22951323 3.7426386 -1.6559497 1.0952897 -1.7794762 2.6877728 -0.3715741 2.5954094 -1.9875851 1.2923071 0.015280015 -1.6864663 -3.4578488 7.9256105 4.2099705 6.7683444 2.3771758 -2.9533997 3.3308823 0.4560637 -2.667399 -1.5537567 3.772861 -4.1147976 7.317213 -2.709869 -0.57806313 -6.3833337 0.039338753 -0.17030251 0.18478933 0.7127408 -0.1734812 0.73479885 -6.121465 -0.70647866 -2.874061 -3.5322309 -5.6991634 -2.5247793 4.494588 1.9299203 1.3397515 -3.9340608 2.0024168 -0.08457741 -2.114663 -3.8798916 -4.0287027 -3.5709758 6.3820133 -3.9351387 3.0252495 0.6066268 1.830545 5.7200475 0.91861093 -0.6670695 -5.6844716 -1.2833847 7.814636 -7.38882 3.7469525 4.767877 0.70475596 1.0030392 5.61988 0.8207735 -6.485297 1.5780593 7.5329337 3.5002348 -2.0307212 -5.0118523 0.1671007 5.4801006 -2.2702563 0.41777813 -0.06015967 4.3500214 10.117397 -5.3622456 -1.1964211 1.1324153 -6.4626956 1.3585986 10.40741 -6.308426 -13.181226 2.2651086 -2.009287 -0.6775135 3.858436 0.023844302 1.1697767 -8.162774 -1.5551589 0.51656497 -3.8241549 -3.0635383 4.882518 -0.860119 11.36315 2.8562343 -2.4832773 -4.1637607 -1.0044993 -0.7069037 7.12867 -1.4206158 2.6325357 -3.952879 3.9285734 -0.27846065 -5.851241 0.75465286 6.2901597 -0.2187547 -6.2208295 -2.3389647 2.9399428 0.28656045 -5.990557 3.2293673 -1.6896114 -0.7040606 5.961956 -1.6975828 -0.3862396 -2.1781409 -5.178103 -1.8106723 3.5596066 0.124760486 -0.5952901 0.14737025 0.69966435 -10.245862 0.6189387 3.5048013 1.3318063 1.5712719 0.90447223 -3.4661086 6.353576 3.0104978 0.02411662 7.659971 2.0718696 0.33423704 3.6068158 1.3671753 -2.8113022 2.427614 -0.19375584 -3.658878 2.0767977 -9.62227 -4.863363 -1.8827255 -6.7551217 -0.19719112 6.689522 -3.0269084 1.3250103 -3.4782753 2.1709125 7.3346395 4.785638 -1.3776684 -2.3333478 -1.039889 -2.0524023 -0.31382772 0.6579732 -1.8937179 -1.8667928 -6.5453987 -5.43341 0.67367786 -0.26245221 -3.419462 3.3102589 -0.98541665 -4.6205106 1.5712093 2.7243156 6.927882 2.4151568 -0.84825915 -2.3479989 0.71093386 4.9110465 -5.054006 -0.38401923 -5.856149 -2.2387443 -3.1827912 -5.8337765 2.916736 -6.807777 -1.6628857 -1.7542949 1.1242535 0.51063097 5.266259 2.00734 -1.7081027 1.081041 8.122572 9.560736 -2.6088588 3.1501465 5.6306133 0.30319947 -0.9654676 -8.159867 -7.2646556 -4.89358 7.278945 4.1732945 -2.9555414 2.9004579 -0.9955945 6.4240847 -0.025643267 0.6070442 1.776042 7.4838653 -1.4357258 2.979165 -5.096347 3.4036288 -0.516827 -0.33951914 5.5401645	(-)-microperfuranone is a butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has a role as an Aspergillus metabolite. It is a butenolide and a cyclic acetal.
260535	2.8904965 6.0109487 0.6622722 -3.1321692 -5.673062 -9.8475895 -10.219855 -2.9192305 1.1544379 5.16527 9.81379 -7.9396563 0.6175184 12.494488 3.3501027 0.65225834 10.571721 0.756402 -9.16123 7.6283255 -1.568255 -4.1724944 -6.157156 -3.877203 -4.3949213 -3.4180086 -1.1655836 12.995673 -3.8415155 -6.259658 2.2941713 -4.8065248 -1.0459347 6.9256716 5.408555 -0.9665811 -0.8803629 7.802198 -1.0399137 -2.2318861 -3.3299646 6.7976656 6.7110267 -7.594074 1.6307935 -7.1086397 2.4063172 -2.9759302 0.84559083 2.5781891 9.54961 -8.0853405 3.5959198 1.9965519 -1.3352774 3.8493123 -4.7751904 0.8961181 -6.2945294 -2.6935248 4.587414 -4.491077 -6.6380243 14.452791 -1.924222 -3.5013556 1.1379286 0.91797924 1.9625571 2.584775 -4.212339 0.1258874 -4.8478646 1.1695558 2.5456429 -3.181769 -6.2878113 13.707447 6.452597 10.835146 -0.5794309 -4.27346 -1.8059118 9.476453 2.1598392 -7.924177 1.5609186 -4.355381 14.276813 -5.3449883 0.39609414 -0.9000684 -0.8546826 1.9913259 -2.0982864 7.59966 0.08100389 2.1953475 -4.308839 -1.6450636 0.27018088 -8.261981 -8.580559 0.5744815 3.0635693 5.215143 2.0496652 -14.003588 -4.4901457 10.067932 -1.53555 -1.5047672 -3.8428802 -2.341407 14.0092 -2.8880763 0.603759 3.0312626 5.6982265 3.858414 1.1751671 0.18842989 -4.0308576 2.0531595 10.519965 -14.05694 11.527025 6.144839 0.4322196 8.817876 2.9438548 -0.11301246 -13.898545 7.2915096 12.450941 5.9664845 1.750765 2.726891 8.055425 8.79083 -4.4105864 -0.09289096 -1.0129119 -1.0917599 8.947809 -8.534596 -6.2171474 5.9550147 -3.1446602 2.7123682 1.77386 -0.7105932 -12.398965 2.1217926 0.8212962 2.4902823 3.8611083 5.8039384 9.108089 -4.810815 -8.911436 -0.30335423 -7.574145 -4.284364 -0.4962252 -4.3468328 16.511602 8.589213 -12.361126 -2.0534844 3.6467047 8.276531 5.446291 1.808252 0.09152344 -1.9478571 4.4932213 9.140167 -6.5047164 2.0190084 0.9035388 2.6311934 -9.128197 -3.2295501 6.259916 -5.232243 -10.216745 7.7559376 -1.1043023 3.663011 9.250025 1.0282102 2.0025365 -3.0837119 1.022991 -0.074514806 9.034299 -2.1265793 2.3962271 5.2127624 4.75663 -2.73782 2.5359616 5.475604 5.36194 3.9292781 5.723457 -0.8350957 4.502692 7.986743 -1.0188961 -0.04767538 -1.0522304 -3.7487504 3.9889295 2.4187105 -1.0226687 -0.21382871 0.51983917 1.3184943 7.9069242 -9.223513 -4.5198007 -3.066665 -7.3047166 -4.4649143 1.0655926 -1.5114615 2.6762645 1.5944371 6.6414914 7.2116556 2.3001444 -4.783487 1.7676525 3.6028903 -0.37206778 0.7707865 -6.0843763 -5.121702 0.15715888 -3.7123199 -5.7214026 1.5765867 -5.6638236 -5.2026696 0.89628726 2.8521917 -6.2046947 -3.2385232 4.056866 5.7394195 3.5830133 -1.9419123 -0.9361119 4.2523956 0.17737646 -4.764095 1.7973777 -4.0301795 -3.9873915 -3.0714445 -7.15076 -0.31772763 -6.033677 -2.3747673 -3.113461 -0.33311826 3.8725588 0.33249894 3.0988119 -7.6849456 -2.0753984 12.86301 10.42718 -4.95277 -0.21161093 4.609909 -3.6703324 -4.036447 -14.523011 -3.8773632 -10.826854 6.329106 4.1368246 -4.1408687 0.23317683 -0.83507246 5.242174 0.10885507 5.322608 -0.25082904 17.67096 -3.535468 0.5513157 -11.228314 0.38395816 -3.220268 3.165943 9.896492	Vindoline is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester, an acetate ester, a tertiary amino compound and a tertiary alcohol. It is a conjugate base of a vindolinium(1+).
53239691	-4.893947 15.255618 9.1541605 -0.8339462 1.5399451 -41.149284 4.459755 -1.0281851 25.14792 8.730447 -1.5883346 -10.964843 -20.24742 14.890922 10.840961 -6.207713 10.979462 -17.487577 -49.282528 23.424326 -11.535673 -29.458652 -22.769714 -10.261608 -18.770094 4.8233886 4.7389555 12.180846 3.2963111 -11.200307 4.7510567 -3.4061537 6.4527836 17.798649 35.275063 -0.7760119 -10.835002 20.606564 4.825084 -0.17086467 -23.428875 7.2787414 -4.372566 2.612071 -5.853089 0.91081464 -2.1041572 15.038115 -2.1849904 43.01777 14.166474 -6.4232388 20.470211 2.4756293 30.59383 0.4668284 -8.365244 19.453104 -7.9695 -4.7008038 8.428446 -15.347038 1.4004204 11.249523 -11.909468 -1.1689819 8.19844 8.708251 -2.479359 -16.138577 1.4370114 9.762466 -18.768246 9.284728 0.78085804 -13.747834 -33.70174 23.586962 -2.5330899 4.3023276 -17.139217 -14.688052 -10.775999 5.3711185 10.758122 -3.5750887 19.338669 5.764066 15.682823 -7.2912607 -1.6574842 -1.2335548 -1.2941451 5.682903 -2.8286076 -11.220451 17.068977 6.9246135 -0.035457462 -7.368997 19.363138 -1.2599705 -28.179688 -0.79587924 19.117832 9.124833 -1.4027504 4.368081 3.9874272 8.789269 -14.481654 13.384162 9.705117 -4.972353 30.056171 -19.76503 -9.613809 9.941361 21.246857 16.707598 19.866621 7.089918 -24.678566 -7.2922287 12.630944 -39.849144 31.872808 15.996934 -25.456474 15.992721 -0.51534724 8.167398 -23.822058 32.877377 43.71018 9.84135 11.479043 -7.0721684 30.5186 27.668024 -17.971487 0.29916376 8.87735 8.580638 45.398197 -14.387238 -16.453615 32.670982 -26.051186 5.2355423 19.158081 8.635216 -19.420439 7.397199 -0.41978762 12.868176 37.797222 20.706749 39.92112 -8.559706 -36.80076 2.1519916 -17.433481 -1.0688684 12.168238 -5.206446 58.06963 14.672165 -21.327152 -0.3970015 15.938172 22.607275 16.981308 -5.8592634 -6.691691 2.0134213 25.640717 24.7975 -5.8041277 -3.1781223 -22.574465 5.014775 -20.000538 0.071501166 2.2641098 -8.126856 7.6862993 -17.58192 7.100693 -2.4537897 13.167177 10.9333935 4.395285 14.456444 1.2374756 16.044025 3.3374445 1.9746932 4.074431 4.8006177 2.9885602 -2.6918128 11.39903 27.230759 11.576744 -2.2131011 -5.7978168 1.3434219 -0.85309005 17.241877 4.380897 -4.9893217 -16.412138 -8.447482 -11.156393 16.69582 -4.4170995 0.92182094 10.261649 -13.653896 -5.301488 -3.312522 -0.40025926 19.88005 -8.041406 -20.553473 -19.821995 5.818367 10.238951 9.315729 0.7162958 5.255372 6.4725704 4.182095 -5.460502 2.3805153 23.150568 -1.615651 -28.38358 -12.40461 -7.5114794 -3.7247202 -1.3234999 -4.263992 17.601257 5.689763 2.877659 -14.571787 -5.2047253 -4.0115447 6.777182 6.7006598 -13.996778 11.280876 14.660204 17.427916 -0.36839986 -30.602564 -14.076185 7.905838 -15.341769 -13.584667 6.0989103 -1.9451026 4.165269 -9.139547 14.946226 10.827467 19.964968 -3.8099034 2.3321483 1.8283201 1.7355006 1.525608 31.961498 29.880363 -2.564323 -14.264984 14.807307 13.13048 2.143421 -6.735283 3.8554018 -0.06720807 20.62775 -18.490337 -12.435432 -8.752652 25.168003 7.4894195 8.973211 -11.376139 35.537537 -2.5326107 9.591836 -29.688238 -4.558799 -7.9239974 17.160048 7.7853665	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the glucose residue at the reducing end is beta. It has a role as an antigen and an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp.
25246181	0.47977245 2.6964662 -0.18678556 -1.913639 -2.7266922 -4.6344714 -0.83792675 1.2944053 -2.5498075 2.4348862 2.6776433 -2.683961 2.1219864 -1.0587085 0.2028631 -1.8809441 2.3484023 0.30066654 -4.5280404 2.797732 -0.8002091 -3.3637583 -0.41075933 -4.8956623 -2.0912907 0.8394952 2.3738477 4.178626 -2.2696605 -3.7384489 -2.197475 -1.6623253 0.6597571 3.386484 2.9876812 3.8645046 0.28320548 3.2815683 1.4545722 4.687534 -1.4038641 0.7052676 0.18360189 -0.39723653 -3.185879 1.5667446 0.2504916 -0.10674358 -2.2854338 0.9093829 3.7370434 1.5319295 0.92487293 3.10064 1.5265576 0.5515352 -0.67851216 0.45460767 0.6147179 -1.385224 0.7758276 -2.439519 0.35317448 3.1488047 -2.9008007 1.9121321 1.9128438 1.266889 1.796604 -1.2291778 3.3792787 2.6845806 -3.2055385 -0.53127044 -1.5072659 -1.7525823 -3.6786497 1.1127093 1.6753467 2.449208 -2.0512872 -2.9214525 -0.22158203 3.1119347 2.1002817 -2.2743409 -3.180195 1.0670829 1.6720932 -0.87000066 -0.32242894 0.5540426 1.5935913 2.697564 -1.1984606 0.019412257 0.70327955 -2.3502011 -2.6390235 -0.7362082 1.983714 -1.2627213 -2.9386935 -2.360803 -1.3753605 0.13113397 -2.2311378 -0.360733 0.29533216 2.0697348 -0.14732975 -0.685352 -4.0419145 -1.9492946 -0.036362678 -0.32560232 -0.35289538 3.6081045 0.8849565 3.1069403 1.5027556 -0.74274564 0.14346506 -1.7713258 1.3373767 -3.2001615 3.9854693 4.1403003 -2.3039434 1.5815163 2.2352953 -0.8227133 -3.900672 1.7096483 3.2079115 0.093383834 0.3345486 -0.55296826 6.7318683 1.810233 0.091222584 0.1583265 -0.22392105 3.0199287 4.1685276 -6.3448296 -2.592586 2.7909076 -0.5674838 0.30898952 -0.17819098 -1.2673603 -3.4352176 0.19024369 1.2566664 0.58392537 2.756994 2.1970086 4.0893044 -1.5815691 -5.5397882 1.8735144 0.47506818 -1.6010842 0.7829745 -2.4008489 4.735015 3.593597 -3.0352342 0.3072191 -0.49204868 2.5546105 2.163595 1.205451 0.04347249 0.37501025 4.972994 2.9061532 -1.54275 -1.7965896 2.3767006 -2.0669076 -4.674503 0.7562293 1.9396875 0.85480046 -4.1732516 0.0060708225 0.31255534 1.1487062 3.8142238 2.9279397 2.670249 -1.1699243 -0.33846757 2.2761536 5.064439 1.014433 1.7404625 -0.4017694 -3.153719 0.045803294 0.59409475 2.4603596 -1.0712035 -1.751806 2.4803603 -0.94786114 2.6410232 0.84937656 0.6716981 1.7591091 2.1425204 -2.2294817 4.7370377 -1.1707647 -2.566335 -3.2585983 3.1541202 -0.12348929 -0.5843488 4.1245694 -3.7576122 2.9809062 -4.446001 1.8039947 -1.3942326 2.6353712 -2.0428615 1.449657 1.4588803 1.8483403 -1.9322498 -1.5035172 0.24160993 -0.1270353 1.7549582 -1.5046275 -3.691869 -1.9706992 -0.27909434 0.21399544 -1.2545964 -0.0455162 0.3297654 -2.272253 -0.82353556 0.47388738 -2.9121735 0.7280083 4.219774 1.064154 -1.8981237 0.99916106 -0.2391148 -1.2955972 3.8846514 -1.0027351 -0.6596707 -2.35679 0.7490776 -4.047042 -1.243473 -1.5926294 -1.6383662 0.9429709 3.497031 -0.45503363 1.7166321 -2.4374802 -1.7410498 1.0193813 2.2560074 3.275539 0.023508579 1.7215766 -1.6638621 0.06072928 -0.983848 -1.0144377 -3.839935 2.6911256 1.3143171 -0.69069445 0.4287724 0.15223807 0.72252816 0.16106415 1.794957 1.2233732 3.9901857 -1.509292 1.2534592 -1.1148888 -0.12924996 -1.7495332 0.9698347 -0.22901094 3.4549437 2.204587	(3Z)-2-oxohex-3-enedioic acid is 2-Oxohex-3-enedioic acid in which the C=C double bond has Z configuration. It is a conjugate acid of a (3Z)-2-oxohex-3-enedioate.
90659333	13.088569 24.854427 3.0976207 -8.44709 0.9244802 -28.72633 -9.426268 12.970326 7.8052983 20.578524 24.007698 -19.287971 -2.7986765 19.296783 8.42888 -8.814479 14.509378 -3.6119528 -36.690845 18.208385 -27.793976 -25.51201 -27.095592 -13.339804 -24.76244 8.364188 3.3911545 29.94614 -8.040368 -20.268702 -0.7585702 -0.084293246 0.07203827 19.505272 27.082134 8.027752 3.0592914 20.315668 -5.4058537 5.933569 -18.23774 2.4721293 7.9874406 -9.646358 -15.658311 -1.5973511 11.723567 -3.976596 -7.027449 9.311449 26.524788 -5.822981 15.368133 7.679019 18.895535 3.0648072 3.5359607 4.0267944 -10.6577015 -10.6773205 11.466195 -16.423721 4.631189 19.821339 -7.050425 -2.5115135 10.581251 6.994013 5.7191405 -0.5246949 -4.373062 8.427774 -22.950382 4.771546 3.9385054 -3.0392346 -18.441158 15.366696 10.278555 10.915389 -9.932391 -12.707301 -2.6362934 14.40619 4.2308717 -10.207578 16.412642 4.4037404 27.354774 -12.755443 0.17254077 -3.99456 0.38543573 5.236629 -11.326553 8.375395 12.730239 -0.5173306 -0.79718286 1.5321118 8.534447 -2.2571883 -17.59774 -0.5424133 3.9239995 -1.4350951 -6.5526705 -10.865924 0.6858965 27.733747 -26.402988 -3.3246083 -5.795406 -2.1307073 22.785278 -3.7488685 -3.6500342 -3.2616851 17.46878 18.199266 19.520937 0.28581554 -28.620485 -3.0074193 18.381664 -29.753279 35.260082 18.930403 -5.194102 26.94941 14.508835 3.1186872 -25.621662 16.89401 30.390228 5.8620114 13.0294695 3.174745 32.091606 20.949585 -5.593081 -5.6895647 4.0544033 20.541004 23.537315 -24.26658 -9.613944 27.41165 -22.075571 1.3969951 9.682473 -1.659259 -27.508549 2.769847 -0.089470975 2.5633395 21.471603 21.63815 23.318827 -12.901004 -14.506287 4.9537663 -26.584984 -13.913759 -3.4308133 -14.761771 32.570915 10.183554 -21.797157 -4.8765774 4.6347957 13.479696 11.566857 -6.1194334 -0.6006633 -10.647599 20.210167 16.90777 -0.21708263 -2.0131192 -1.4024489 5.440221 -14.516879 -4.1265078 15.755889 0.41259968 -6.1736794 -0.06105349 4.9632883 1.4952931 21.591192 16.940672 8.597069 -10.339161 -5.584216 5.15512 10.681899 -5.0046797 -2.2790427 0.32098162 -5.1636147 -10.44218 16.509287 23.303247 7.351369 11.292285 7.23575 -3.726509 15.56667 18.75124 3.1120734 0.6200017 -5.9793086 -0.45490026 1.9873405 12.096451 -2.8417659 3.8188734 10.046385 3.1571255 3.4228907 -15.52528 -11.590083 6.1236243 -13.426131 -18.622347 -4.6162086 0.8027387 1.5180961 2.0000696 -2.1053662 12.15878 -0.038704246 -8.1746645 4.674436 5.100229 19.021133 -4.573307 -0.8989405 -13.467717 2.1220934 -1.4796611 -6.6463575 -4.067881 5.817551 -4.0070677 2.448701 -0.22293521 -5.0983176 -6.923693 15.765873 8.835105 4.3848133 2.1212535 -4.4896746 15.061702 8.257771 -19.844707 0.16660169 -0.8174172 -8.148099 -4.8749866 -7.340129 -1.1483806 0.51752627 -9.018714 6.720052 2.321777 12.827687 -7.541331 0.016617298 5.8245564 8.458941 7.8719015 29.35274 0.554491 -0.9514267 -13.090414 -3.2049658 -4.363017 -6.496953 -11.298874 -8.813841 3.0374491 13.299614 -16.466434 -12.063614 -7.2448235 15.212002 -1.6820824 17.721373 -0.8478632 24.892113 -5.54947 -1.0079274 -25.119247 -2.740177 5.6713023 6.6648917 11.268509	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA(4-) is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
91825688	3.5052204 7.9032497 4.1426744 -10.873289 0.9773504 -7.6992917 -5.588324 7.2727337 -7.683515 5.6349382 9.681866 -10.389473 2.824929 -4.664496 -2.5761213 -5.92872 0.6235065 8.672069 -14.098463 -0.51571274 -6.421118 -3.8255804 1.4897702 -17.104841 -3.7012184 8.686109 0.7321969 12.900808 -8.495472 -8.752698 1.6840985 -8.141496 -3.0863936 7.9178495 11.444483 8.157232 -6.531148 18.936773 -1.8121595 9.87619 -3.1988492 -11.718627 -1.4028206 -5.344435 -14.318301 0.13699228 -3.4036615 6.121117 -1.9510653 10.069525 10.8073845 5.801035 8.542651 7.71543 6.4729075 -9.97466 2.2003706 -1.817699 -0.36429054 -4.66059 -2.669676 -15.058902 1.3958459 18.109837 7.1469755 1.7454998 0.6769756 -2.1901686 7.215059 -2.9967816 -0.04358229 -1.0561478 -7.676239 7.8457217 -3.861575 0.6886598 -3.4444587 9.901331 2.9937873 2.945388 -9.575412 -2.0352778 0.28717023 10.465797 3.771019 -0.11235173 4.836861 5.5195312 18.099432 -9.838909 4.2095428 8.022444 8.358282 -1.2445694 0.50999117 -1.4314653 3.5589652 -0.20145068 8.061618 8.667064 7.70865 5.393432 -7.6070156 -1.703543 -13.454323 6.831585 2.167322 0.8139347 4.5540743 12.912978 -6.208656 6.031816 -12.594439 -3.1876702 1.1351848 0.49718207 -4.4047327 6.4486017 8.906832 12.411294 16.66242 4.2342243 -7.098216 -1.5250614 6.69737 -22.371782 11.541109 16.889364 1.5647606 10.930786 16.176699 -9.199646 -6.5849447 7.3525643 11.773685 -3.0655127 5.2250357 4.763186 19.975887 2.1188772 -10.099217 1.3110934 0.09051193 6.5484757 16.15499 -22.777327 -6.7390265 15.509288 -12.430537 2.3153841 3.6939514 0.47865295 -11.291962 3.9122558 -6.599034 4.9795218 8.770978 15.357794 22.787624 -2.7709105 -16.688107 3.377784 -7.736976 -10.821772 10.737273 0.7501593 9.844312 13.528648 -8.4292755 11.374431 7.1672544 12.7273445 -2.2290497 2.6478724 -4.019137 -0.60077065 20.16657 8.220781 -17.118847 -17.300705 1.907707 1.7472638 -7.4771795 2.8703892 10.093107 6.2022533 -3.2180455 1.7329974 7.325103 11.953313 3.1442974 19.488005 -2.4874475 -0.8268524 -0.008725859 1.5779635 4.2604866 10.112176 7.0398593 3.129579 -9.266865 -0.90522414 5.224448 5.8166885 3.0227864 -9.635524 1.3683472 0.2214524 0.60473114 2.4784763 -7.063519 -0.6793454 7.6662397 -13.44107 0.7193686 -1.2879882 -8.602079 -4.1899943 14.125725 -4.7069893 -5.0273547 10.336184 -8.7457 8.621014 -26.280243 4.274139 -7.8446183 1.7307633 -9.372397 9.139531 3.1146774 3.5336034 -7.4006124 -8.739198 2.4615896 1.8910618 17.720354 -0.4126073 -8.256614 -0.537826 -1.6587857 -3.2571895 4.9466476 -3.7269268 4.4014645 4.370808 2.7934504 -2.6719918 -5.8357835 12.138952 9.6580925 -1.2652847 -2.5767279 1.0301794 3.7879639 -5.2542286 10.102909 -10.553282 -9.224671 -5.735643 3.3027766 -8.985051 -0.6944391 -6.293535 8.748828 0.11906512 1.0294254 -7.8904214 11.203156 -5.443459 -7.158241 -5.35716 2.509395 4.147749 2.3935456 17.911581 -5.866649 -6.585997 10.622319 -5.632006 -8.090282 0.41942522 -4.637423 -2.7991176 12.798923 7.084076 2.9020379 -4.794435 9.785413 8.181496 12.44955 3.6158936 10.230603 -1.4765046 6.394439 -10.765112 7.187267 -0.71690845 5.3826036 7.733147	1-decanoyl-2-oleoylglycerol is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as decanoyl and oleoyl respectively. It derives from an oleic acid.
6396316	0.17181757 1.4000913 -0.036457308 -0.008353755 -1.3883383 -0.9599567 0.43607926 0.72128034 0.3794775 1.2384443 1.422146 -0.6582697 0.23664226 0.47310787 0.39051816 -1.0896921 0.0119533315 -0.50922936 -2.1469183 1.2108395 -1.3838806 -1.1758665 -1.5763086 -0.11181242 -1.3699185 0.35162383 -0.3698961 0.50548923 -0.07607234 -1.1799984 -0.84144217 -0.5116793 0.72863454 1.3130059 1.422941 0.5486908 -0.2420048 0.5510598 0.73467845 0.5879575 -0.89656657 -0.37611678 0.14205502 -0.028270107 -0.50522506 1.0866636 0.98694503 -0.5414721 -1.4030411 -0.52379465 1.50508 -0.58527297 1.1007956 0.7680667 1.2484734 0.9128636 -0.30781338 0.06476013 -0.6619267 -0.16421683 0.9529208 -0.72572637 0.124776766 0.4113797 -0.6496039 0.5416696 0.7627809 0.39791164 -0.31253305 -0.11762958 0.42616808 0.3350582 -1.278402 -0.1720342 -0.38979095 -0.5594122 -0.6099084 0.23584434 0.44711682 0.57862043 -0.34069163 -1.2347435 -0.57245 0.41660827 -0.26849136 -0.78238314 0.5041586 0.9020366 0.8549348 0.09948387 -0.13201363 -0.24543521 -0.2101941 -0.022405978 -0.57683206 0.3584986 1.5289795 -0.6193149 -0.2384248 -0.15204237 1.0469198 -0.16701749 -1.3070608 -0.06339731 0.12510502 -0.2963138 -0.012125621 0.6689143 0.36806202 0.7503488 -1.2187972 0.23866552 0.55776113 -0.08447474 0.698642 0.54923123 -0.59916514 -1.0066373 0.5936727 0.6226598 0.8425488 -0.50579405 -1.6543962 -0.45612994 -0.31500965 -0.38614392 0.96982723 0.75739014 -0.20435262 0.6984245 -0.0048842803 0.0436488 -1.1578573 0.12319638 1.3892813 0.22872691 1.5648102 -0.4935243 1.7047067 0.3515207 0.052093983 0.5955557 0.4879903 0.7542699 1.7862445 -0.85456866 -0.98094743 1.7109009 -0.03436674 -0.1590192 0.5889963 -0.087628655 -1.589967 -0.25163907 0.068745986 0.36709887 1.5320922 0.43675935 0.41722795 -0.0018583033 -0.18218052 0.5146897 -1.076624 0.42041615 0.3290702 -1.464918 2.2712038 0.8522357 -1.2960091 0.16340429 0.5953265 0.622614 0.7106851 -0.40822726 0.34115714 -0.079487786 1.4529485 0.77145845 0.89270276 0.2594128 -0.68982714 -0.052405346 -1.2976425 -0.44967958 -0.15368637 0.15437979 -0.7722105 0.4289129 0.754095 -0.32039747 1.2559686 1.8699747 0.39539325 0.09206305 -0.5538824 0.8131457 1.266509 -0.3469931 0.16694686 -0.0010072961 -0.6680607 -0.6184553 1.383685 1.5425631 0.18426745 0.18701597 0.32921845 -0.06403902 0.8869897 1.0178112 -0.31130213 0.8986333 0.006505443 0.17543308 0.7966289 -0.31542486 -0.4339926 0.70121944 0.6668819 0.6122936 0.39496142 -1.256336 -0.104757555 1.0803021 -0.89804435 -1.2200277 0.14474943 -0.636555 0.15331055 -0.35933626 0.22743133 0.9595585 0.39602375 0.6787657 0.2651033 -0.2931527 -0.06703 0.076950304 -0.16126831 -0.5049827 0.228903 -0.99608296 -0.98284155 0.35273367 0.14024462 -0.20932245 0.23579963 0.3590696 -0.7521026 -0.19819994 0.49477202 0.35946614 0.67960083 1.4603071 0.30506954 0.11615576 0.06005851 -1.0899714 0.31184354 0.09037023 -0.06145133 -0.029242644 -0.28706163 0.36866105 0.076025784 -0.7654154 0.6148062 0.16740994 1.3851727 0.10004391 0.26531887 0.81597936 0.5414232 0.77137965 1.3203942 0.23005219 1.1489421 0.041724693 0.09750145 -0.18594822 0.13075101 -0.77509904 -1.004837 0.34256622 1.7100079 -1.2502474 -0.7118413 0.043244824 0.46461165 0.97447085 1.6405643 -0.8618822 1.2885385 -0.88007706 0.46291536 -0.97485167 -0.3578316 0.58502144 1.5434574 -0.27933264	Dihydrogenvanadate is a monovalent inorganic anion that consists of vanadic acid where one of the three OH groups has been deprotonated. It has a role as a cofactor. It is a vanadium oxoanion and a monovalent inorganic anion. It is a conjugate base of a vanadic acid. It is a conjugate acid of a hydrogenvanadate.
90659787	-4.62094 31.66059 13.393884 -22.432924 -8.370809 -60.983223 -1.4537761 4.725939 12.744835 16.997046 18.804153 -25.35431 -18.863836 3.3493602 6.0932198 -5.555707 14.251466 -11.75444 -75.77573 33.17568 -27.270567 -57.89331 -31.800453 -36.51582 -22.950912 20.645403 17.754934 34.753952 -5.9093122 -30.951221 13.539201 -26.164738 0.47610041 37.186905 51.056717 19.268635 -23.064577 49.239994 -3.30589 15.268016 -32.111412 2.4642818 4.4233775 -4.179255 -26.959637 -1.0731463 -6.802662 27.185863 -16.252104 61.59873 37.68568 0.3445402 34.19843 19.998056 40.78893 -4.378573 0.6166907 37.39349 -6.7550297 -15.0054035 17.479223 -39.89872 12.701141 47.857788 -12.575569 -1.8694934 23.857069 6.346021 6.7096543 -21.699308 1.375633 11.597081 -43.16706 13.3967 -4.895461 -11.581452 -43.071114 36.950233 6.8724685 15.185079 -43.88208 -26.09415 -11.946739 24.697992 24.840662 -17.746712 26.22784 13.984308 49.826317 -11.6606 3.780631 6.7478743 6.996985 15.226446 -5.4444427 6.341298 24.890953 3.9742935 -2.925839 -0.38144642 39.133484 1.6102049 -46.2695 -13.308425 8.213594 12.254236 -14.963459 10.345742 6.412882 37.28999 -29.481188 13.4825735 -11.796537 -6.3322144 43.298824 -26.835903 -18.779314 27.81545 37.575367 36.35103 34.809097 17.38031 -40.50703 -10.780264 33.412083 -68.994156 52.26032 51.988007 -29.773952 32.718693 18.795864 11.53137 -55.36985 51.46819 69.54993 -2.6792307 12.508737 -3.7518785 80.53277 32.45772 -28.737164 -2.512726 7.625815 27.139532 73.676735 -61.825733 -28.1116 60.933064 -39.152397 4.187793 13.7118225 16.517931 -44.467873 18.981543 4.042206 17.018688 60.815475 47.833008 75.07936 -16.244228 -66.01107 -1.1978848 -36.277485 -15.674188 21.795984 -7.877198 80.895775 32.821594 -42.717377 14.619981 24.409163 43.36863 23.442188 -7.137103 -17.45777 0.4955073 76.373276 56.711372 -35.98867 -32.71518 -21.189772 0.7423078 -39.811127 16.666033 19.666061 7.556853 -1.6831625 -11.113193 25.369295 16.852928 29.395052 38.66527 8.439701 5.468887 5.9173455 22.560913 20.630226 17.244148 19.576784 5.3406024 -10.140714 1.6510999 22.147642 40.210384 18.496338 -16.531115 6.0247164 -4.027063 3.5773032 19.320408 8.063376 -7.5617867 -8.540486 -20.170105 -3.011291 20.716007 -24.034615 -8.704814 32.954395 -14.615625 -4.774008 16.502686 -17.491373 39.3827 -53.556465 -15.095935 -32.059055 22.752747 -10.511425 35.1006 2.987069 12.200275 -7.7394953 -9.146063 6.2675266 -1.5262996 38.071365 3.132697 -50.565083 -25.739828 -2.169021 -3.8050816 2.8459296 -13.272431 30.836323 4.8548975 1.7315805 -19.219337 -20.649572 10.873278 28.061863 9.495226 -15.61226 21.69423 14.116886 8.748102 17.610716 -42.27258 -23.029613 2.8728075 -12.801417 -30.430859 5.4077272 -8.810686 14.491401 -9.55174 22.67729 4.8581467 45.17547 -21.88212 -2.5102756 -1.5627126 -3.090557 10.385447 43.352844 55.03337 -15.155332 -21.90241 26.131424 10.028794 -14.278997 1.9113235 4.7241325 3.3114476 43.702404 -14.999437 -16.41847 -3.677808 42.305977 14.538115 39.637787 -24.955791 65.11544 -14.361769 8.695358 -63.94023 -3.0948431 -12.719328 34.58327 24.346014	Beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/16:0) is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
5177120	0.07384959 0.7542285 0.32514015 -2.2002316 -2.1104052 -2.2571547 -0.22352418 1.6786039 -0.5220627 1.6051692 1.0968384 -1.1815224 0.18739223 -1.4065802 -0.91334856 -2.711193 0.8784729 -0.5599718 -2.1665716 0.18255559 -1.6822853 -2.6866226 -1.6508652 -2.6099358 -0.44371235 0.87542444 1.6432316 2.516126 -0.9891677 -3.0241468 -1.6939734 -2.7778234 0.5472861 2.0895889 0.90807277 1.2250897 -0.048439994 2.7256563 0.5599176 3.4947052 -0.7419883 -0.081418216 0.7782974 -0.92061496 -2.76278 0.8917223 -0.13935056 0.5783217 -0.9623102 1.3356304 2.4766562 -0.015348807 1.8309313 2.847824 1.8781103 0.27655345 0.8771951 -1.3876345 -0.33207786 -0.46751225 0.5488925 -1.488954 0.46468422 1.3500723 -1.540392 0.6791034 1.7055596 -0.5079828 1.8207337 0.053272933 1.6819488 2.2514064 -2.8751156 -0.5256524 -2.0283341 -1.1364878 -1.8696669 -0.17393297 0.370286 0.817574 -1.6189189 -2.4311712 -1.0203271 0.7260148 1.4508927 -0.6766194 -0.49240565 1.9270926 0.54569304 -0.008400597 -0.88728607 2.0073276 0.27052552 1.7587957 -1.1389034 0.48950052 1.4431852 -0.34096035 -0.374015 -0.7243229 1.0822729 -0.82161844 -1.6949223 -1.7834141 -2.425584 0.254136 -0.8279691 -1.5316952 0.76358736 1.4443339 -0.89943373 -0.14655268 -2.8310313 0.17198122 0.15154247 0.008854076 1.2360921 0.5241128 0.44622916 1.8681254 1.7467426 -0.3888103 -0.34598112 -0.8258951 -0.18156719 -2.2154632 2.3370953 2.319396 0.37706438 1.3178784 2.5583992 -0.5381485 -2.5773623 1.3132155 1.6812686 0.4844478 0.10492901 0.20227627 5.6698 1.2391903 -0.95689553 -0.19483456 -0.7857597 2.957721 2.839006 -4.5942883 -0.3953008 1.6447829 -1.3077488 0.8438976 -0.21371919 0.017929357 -3.7074947 0.06368309 0.3830516 -0.2083218 2.5736692 1.8543003 3.167494 -0.97267234 -4.8352795 1.1221391 -0.44155264 -2.6917303 0.6154835 -2.4442444 1.7194794 2.2442358 -2.7130427 1.6581392 0.6367832 1.7478982 0.5910496 1.2479645 -0.26594096 -0.92296296 3.2040856 2.8215168 -0.9506693 -2.8325624 2.2005818 -0.3783282 -2.3018987 1.3867608 1.2404695 0.3572364 -2.5490332 1.7188945 0.03259492 1.8708222 2.4480262 3.475834 0.62782377 -0.42961225 -1.7595487 -0.017014518 1.8151146 1.7597792 0.3550974 -0.38616437 -2.9576945 -0.60127366 1.1491027 2.8340805 -0.9093449 -1.0965515 1.1330299 0.96807975 1.0509351 1.4737282 -0.53057396 0.018173408 0.19808415 -1.6675313 2.0192537 -0.7055959 -2.2578087 -1.6720946 1.7653294 0.91425467 0.07651073 2.4093504 -2.5653756 1.9611171 -3.5659251 0.62687826 0.42045775 1.8068954 -2.1306303 0.47208148 0.3211947 0.6091273 -2.4219599 -1.9893708 1.2110517 0.8876179 2.3314795 -1.0767854 -0.7577665 -0.32151493 1.2158881 1.0403109 -0.5066964 -0.90206033 0.8172696 -1.5707104 0.42729923 1.1351638 -1.3832134 0.3814153 2.6784778 0.49048495 -0.8728044 0.4078284 -0.4423241 -0.18991768 2.3993866 -0.8453834 -0.34605864 -1.8076869 1.2527164 -2.86838 0.40823215 -0.4888209 0.06398077 1.546134 -0.01420915 -0.25679713 1.8161643 -1.8060125 -1.6223979 0.44508898 3.4193056 3.1205764 0.996277 0.88740385 0.026545048 -0.49227363 -1.0735822 -0.5897386 -2.9753685 1.3009001 -0.260787 -1.437598 1.8702977 -0.50734085 0.617378 -0.6022826 2.1044397 0.18026829 4.656122 0.79400724 1.7358133 -0.80178124 -0.19467664 -2.7396135 0.6455232 0.35796136 2.5584357 1.5832953	4-oxopentanoate is a member of the class of oxopentanoates that is the conjugate base of 4-oxopentanoic acid. It has a role as a plant metabolite. It is a conjugate base of a 4-oxopentanoic acid.
3099980	-2.026563 7.286059 -6.664765 -1.1072885 -1.0621686 -6.560988 -6.7645893 2.778588 -5.0788565 4.0606413 7.114128 -8.980596 0.4609106 12.958502 6.039464 -0.975824 8.046987 1.1883693 -14.215993 4.4796724 -4.85474 -5.53087 -0.674744 -5.6399965 0.46620217 0.4168238 -3.4147806 10.816889 -0.60439265 -7.6875906 -0.21129957 -1.2462323 2.698065 7.052066 3.0359693 4.8903813 -0.83770764 4.86184 -1.8355008 -2.3301384 -2.6458786 2.739237 4.242782 -10.06333 -1.1683589 -2.7668695 9.168792 -5.265936 -0.3238955 3.418814 8.363036 -4.239991 5.994674 5.339704 -2.8722694 2.5484045 -4.4288197 -4.7146215 -6.184113 -1.1079493 -1.4076306 1.5188483 -3.334176 5.5681677 -4.257272 1.013241 1.3971418 4.1736436 -4.380108 1.9228812 -0.5642377 2.140402 -4.3377333 -0.49325362 0.5989347 -3.5226269 -3.1053762 10.279601 13.023146 10.381117 3.2446475 -4.646881 -0.104896784 3.4592597 -0.10982856 -2.5588634 3.23533 -4.413552 9.956001 -4.1729546 0.1052566 -7.1004024 -3.5759156 -0.51940596 -1.4567684 6.676473 -0.5140972 0.71935815 -5.877396 -0.68293715 -2.4473414 -11.631565 -8.08038 -1.990647 7.1956463 3.105585 0.32675707 -7.800209 0.72417855 3.2174945 -7.5807223 -2.734877 -5.9837127 -5.3543024 11.457839 -4.3229914 3.7606843 -1.2353454 2.4707863 9.510855 3.8821418 -0.8299547 -7.699667 -1.8570509 12.929638 -12.195654 8.356296 6.0128736 0.016660765 6.982577 6.7587566 -1.7702223 -13.022905 1.5514994 12.347907 7.5474963 -0.28235853 -5.468109 3.5417614 10.105734 -5.970048 -1.5459614 -1.4978622 5.155883 9.581462 -4.70452 -3.9825473 3.1873002 -8.599017 0.44363004 8.626443 -7.3325543 -19.972904 2.8756416 -1.7495635 -3.642648 5.7200856 -1.392926 -0.9787469 -10.454778 0.6593703 0.69145125 -8.459334 -2.531034 3.3304684 -2.458002 12.35773 7.046379 -4.5720954 -6.3101172 -1.0898098 1.3427649 8.757877 -2.1197803 4.548003 -6.3471794 3.1271884 1.3388137 -7.098219 5.342032 6.152101 -0.5551149 -8.609671 -4.610029 5.1548853 -3.0104845 -11.830371 7.592684 -2.092554 -0.9841925 10.276718 -1.0784369 1.4433478 -2.676454 -5.780335 -3.6677244 7.3991046 -2.3922312 -2.2544205 0.5386299 5.0716605 -12.370446 4.4666843 3.9820755 3.458264 3.2742825 2.0117059 -3.8439617 6.9554186 4.205027 -2.5234954 11.912341 2.5056968 -0.614439 9.691653 1.2698627 -0.23794964 4.628026 -2.0508797 -1.3530359 5.380095 -14.745737 -6.7824326 -4.4092793 -7.6231184 -3.8052897 9.304932 -5.4039397 3.6061516 -4.9992414 5.600962 11.651461 4.0570345 -3.3127012 -2.6075923 0.7372718 -3.9542816 -0.7283504 1.9999555 -5.0139365 0.34777182 -7.487215 -7.1030736 2.4207065 -5.1377616 -4.682177 4.589486 3.5763068 -5.170291 1.6099775 4.7130647 7.366041 4.222745 0.5974025 -5.2129626 2.5625763 6.9471297 -6.8719177 3.2997012 -8.106449 -2.8209958 -3.7397852 -8.249562 4.4076366 -10.949417 -0.2228078 -0.3907169 0.9708815 2.5703583 6.105777 4.446169 -3.809627 0.62867904 16.56667 13.177969 -6.5032406 3.744569 9.478728 -0.69475174 -5.6631403 -16.45068 -11.784801 -8.18725 9.077414 3.842982 -6.348269 2.958212 -1.1876724 10.116845 0.45607516 1.5942799 0.0705764 13.166174 -2.105409 1.958563 -9.435432 5.3334546 0.645561 3.012239 6.1614556	5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-2,3,5,6-tetrahydrobenzo[a]phenanthridin-4(1H)-one is a partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has a role as an EC 3.5.1.2 (glutaminase) inhibitor.
5365947	-0.11444056 1.2396898 -1.5963221 -1.3583801 -3.5604758 -1.5900738 -0.28636163 0.22505751 -2.6041217 2.6993396 3.9610515 -2.8881025 1.1932025 1.0041513 0.5384072 -1.8027097 0.86272764 -1.2856756 -4.0812473 0.5084719 -1.3164768 -2.1050966 -1.5727974 -1.5657955 -2.8637094 -0.9738368 1.0348607 4.711071 -0.6814395 -3.0867298 0.08316864 -1.7944487 -1.3070242 2.23002 4.110201 2.9847467 0.13141653 1.0235494 0.458444 1.2478254 0.9927251 0.64982647 -0.3925565 -2.1954875 -1.7890224 0.7214736 0.9962089 -0.27053767 -0.1862346 2.5771549 3.4798403 -0.71276206 1.2196428 1.9371462 1.322797 0.35489547 -0.007863775 -1.4121537 -0.8196144 -1.8272458 0.7080657 -2.3951933 1.8050177 4.744516 -2.5272017 2.5676665 2.127118 0.353281 1.142822 -1.4481187 0.6194315 2.3300383 -4.0380836 -0.2588723 -1.0667552 0.044290423 -2.9166532 1.8618796 0.8780865 1.634461 -2.3328092 -0.094399035 -0.4172025 3.0785217 1.5534444 -2.0043378 0.7670628 -1.6743357 3.479635 -0.53856206 -0.7437289 0.7605952 0.6005097 1.3604879 -0.59747046 1.7683405 1.5546356 -0.02224149 0.076517746 -1.0458896 1.918869 -1.3416218 -1.3280858 -1.4445168 -1.9480133 0.27790868 -1.1332812 -0.15557995 -0.15783821 1.8195766 -1.9830889 -1.0195436 -4.243554 -1.192836 -0.5095649 -0.4967708 0.27570707 3.0682557 0.7588396 3.2913136 1.1502525 1.0059373 1.0997972 0.45270294 0.47800526 -3.8355253 3.7307775 3.5385387 -0.20398661 1.3800484 3.5567913 0.29531723 -4.3400908 2.4187272 0.84933037 -0.6339341 0.016472135 0.9610686 5.837101 1.9835179 -1.3948708 0.05672592 -1.9116528 2.2345405 2.4071774 -6.074946 -1.3475193 1.7895305 -1.3697196 0.066222906 -1.8326156 -0.56678224 -4.677402 1.8770407 1.9510728 -1.3278277 0.9441457 1.9945271 2.9421802 -1.9967697 -3.249314 1.5401162 -0.20004515 -2.8939717 0.24999215 -0.48008487 2.2246366 2.8958743 -3.367184 0.65245503 0.48933297 4.736955 -0.17298019 1.7862977 -1.7092448 -1.2193561 3.7445204 3.7470906 -1.8259995 -3.6105132 0.66698945 0.19403909 -2.491984 1.2584482 1.0536349 0.37220567 -2.7331696 1.2882985 0.3017963 0.6623478 1.6123804 3.292708 1.4519292 -1.6054138 1.5227907 -0.33588147 2.5681396 0.49500304 0.8914031 1.2794243 -0.5001185 0.4437281 0.5400318 2.1395962 -0.21050009 0.108119756 1.1545267 -0.30625933 1.686325 1.0866486 -0.5524624 -0.1702353 1.0670981 -1.8141814 1.0984186 -0.0077165514 0.09175773 -0.04940533 1.0116708 0.64342433 -0.5986364 2.2396638 -2.1041887 0.6521909 -2.7185702 2.8428578 -0.922016 1.3112432 -2.059538 2.087275 0.94366086 1.468022 -1.223518 -1.7793584 2.0644772 0.009389043 -0.33080345 -1.4445643 -2.2391076 -2.3739202 -0.34009346 1.7951055 1.5886508 -0.4049574 -0.2582244 0.42026204 -0.42442974 0.26699418 -2.2827275 0.78384805 1.226806 0.482899 1.3078157 1.0200467 0.40645587 -1.1068387 0.47588074 0.47492117 -0.058224868 0.07634196 -0.5221268 -1.3395202 -1.7819368 -0.9243127 -0.605186 2.157384 1.7233312 0.59006906 2.0973406 -0.65639424 -1.1781138 -2.0547059 0.07340196 1.4316272 0.6454132 -0.093455344 0.46617395 1.5983098 1.8403167 -0.3403119 -4.100571 2.4394555 -1.4364974 1.4087772 2.4392364 -0.5885139 -0.56659645 -0.124540836 1.7889407 1.9055235 3.1028066 0.6365277 2.042839 -2.144717 -1.2161999 -3.4138439 -0.80813134 0.3037987 0.91404873 0.9284048	(3E)-2,3,4-trimethylhex-3-enal is a hexenal that is (3E)-hex-3-enal substituted by methyl groups at positions 2, 3 and 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
134692043	1.4961547 7.623338 -2.1477876 -2.579872 -10.596489 -9.429259 -4.588059 -1.8934234 0.85558605 5.5117197 7.9345956 -3.6800945 0.35506284 7.4074388 0.3382876 -4.080229 8.012491 0.082939014 -16.02006 5.576894 -6.4805136 -14.563429 -7.3461156 -4.216985 -8.887231 2.2972445 3.0561206 14.333344 -2.3059888 -7.63856 -0.75849396 -4.8872886 0.6042604 7.95409 14.875974 3.0705297 -1.1306374 2.9581676 -3.3372085 2.6967916 -1.8746961 4.344488 4.0884805 -5.9670324 -2.7725282 -4.0440607 0.36541906 -1.1918082 -2.0575504 3.6054718 10.937172 -3.0568745 6.4793825 4.164619 3.411048 5.787816 -3.1039774 2.6045828 -3.1949651 -0.8440464 3.8085113 -2.5672657 -2.2681568 10.82506 -4.967763 0.6515094 8.680266 9.458443 4.3284597 -6.9517574 1.3123442 6.365315 -12.069557 -3.7252162 0.9428798 -5.813383 -9.871151 10.163099 6.0655756 7.879861 -6.586374 -4.2914 -0.29916432 7.168141 3.5999408 -5.657694 -0.20101869 -2.9358978 10.857885 -5.428408 -0.36534548 -0.6750582 -0.53883207 2.9518344 -7.184838 6.4245977 3.186294 0.74670917 -2.5694911 -2.6992133 6.758035 -11.231482 -9.251793 -2.4472997 7.1135764 3.6642647 -2.5735452 -4.9592047 -2.3934374 6.01256 -5.8797445 -0.11072937 -4.2705703 -4.4035964 11.302414 -4.9505434 -2.8758588 0.4302752 7.8280554 8.57132 5.640914 -1.554432 -3.864732 -3.1653953 8.74468 -16.697119 15.652124 8.38279 -4.9036083 8.181737 4.570826 -0.19074139 -14.169436 7.83273 16.901007 1.8441015 5.509477 1.6393906 12.931773 12.335369 -0.23371293 -3.7794418 -2.360104 9.177832 7.853448 -11.151622 -6.246789 8.968879 -5.47727 -5.237364 -3.1142898 1.040114 -14.667404 3.3699224 3.9635463 -4.6971064 8.736585 4.9162207 6.4421134 -8.487349 -9.365297 5.4232473 -4.718708 -5.60492 1.3533543 -4.380871 13.96738 8.615849 -9.882972 -3.2999725 -0.63604367 9.899871 2.3959782 0.31722492 -4.370157 -3.7843966 5.6590643 9.291609 0.79594994 0.4749626 -1.0107152 -0.8170389 -12.179122 -0.9826224 2.161317 -3.180819 -8.513534 4.793294 4.0212946 1.4265963 7.399498 8.731288 5.1567435 -0.5289927 1.8767347 1.7873394 11.923375 -2.1601658 2.111966 2.4540565 0.49648136 -1.2021337 3.7008457 12.85929 1.1342037 1.4970877 5.467922 -5.0111914 4.83032 2.1282034 1.5068195 0.9519261 0.34166124 -5.931221 6.052266 0.64343846 0.89778197 -2.7605863 -0.6479178 1.9374616 3.4845026 -4.4153166 -5.449229 4.00837 -8.812285 -2.8327985 -0.8818896 0.12448293 -1.727805 2.6190124 0.9766606 5.1448226 4.0174894 -2.888747 1.61568 -4.226852 3.0863087 -1.6274828 -5.811902 -9.389691 -0.84604406 -3.8981006 -8.392911 -0.7443338 2.1105173 -2.8005548 1.4291344 2.2720342 -4.9914265 -4.3873234 8.563364 3.2243364 -4.041835 5.5811243 -0.20406339 3.2691393 7.8571615 -6.1946306 0.29505712 -0.40610397 -5.6420236 -4.1204457 -5.0953794 0.8011461 -6.038629 0.39304245 4.364425 0.8481489 6.2059727 -1.393898 1.6623214 -3.7120914 0.9896369 8.239892 6.1439304 3.7045956 3.9831696 3.8850322 -2.0353222 -1.0527291 -13.998745 1.2629071 -3.4559364 5.8179626 4.3213015 -4.9123926 -10.202475 -0.5806913 10.563777 5.5579004 6.4490733 -3.1086435 13.942634 -2.8618298 -2.9070477 -13.334757 1.5839174 -3.6641238 3.6405542 5.6816006	Nocamycin E(2-) is a monocarboxylic acid anion that is a dianion resulting from the deprotonation of the carboxy group and the enol group of nocamycin E. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin E.
5311236	3.2050521 5.6392026 0.41608626 -4.504557 -0.6557595 -6.279407 -3.2303336 4.332924 -2.8985953 6.0191517 4.435555 -6.7967863 -1.0809464 0.863452 -0.35251957 -1.4264991 4.0760913 2.6585684 -11.479512 2.5445104 -4.260442 -8.061518 -2.5930166 -9.995281 -3.8472579 8.213963 3.135526 11.111954 -2.9295812 -6.2423315 -0.4962319 -5.5855713 0.40770295 7.0714097 9.708268 4.4382405 -3.177359 11.299555 -2.6006277 5.4469404 -4.285113 -4.8843036 2.3300052 -1.1066241 -9.410439 0.7844941 -0.98036087 3.3840845 -1.6605468 7.689343 5.847798 0.8567616 7.4601307 4.526393 5.1691003 -3.6692524 0.15899687 1.1787297 -0.023452446 -2.6169853 1.9489484 -9.263072 1.0859703 11.480557 1.0118908 -2.7709427 1.2685663 1.5734253 4.071263 -6.7417474 1.0136805 2.6154869 -6.562798 3.033833 0.820651 -1.418403 -5.168785 7.782101 2.8177981 1.8863441 -5.330502 -4.8421054 1.0532987 7.026721 2.7684088 -2.1397777 2.3111475 1.5058569 9.592574 -7.026511 2.137159 5.446778 6.235261 -0.66674685 -1.5758575 -0.07404727 1.6604455 -0.40759522 1.680944 0.19170982 3.9458542 0.90146273 -7.532216 -2.804445 -2.3018515 5.154642 -1.9195962 -1.1383352 2.8426516 8.524947 -5.236765 2.0430012 -6.381161 -2.1859994 2.7809553 -2.3758826 -1.2974393 6.1809506 5.829421 8.304009 9.798309 1.9064611 -4.338059 -1.5771503 5.2440276 -15.577537 8.964422 9.986891 -4.8883195 8.182446 8.885459 -3.7971435 -7.612551 4.857703 10.719266 -0.91333556 4.9535966 2.2440705 14.108088 6.0632443 -4.715374 0.714761 0.5769315 6.1596437 10.310574 -12.724067 -5.9957542 10.704994 -8.778386 2.8672628 2.823812 1.1340746 -10.661752 0.70644337 -3.1816611 3.1116667 9.114781 9.664553 15.699664 -4.864244 -16.21743 2.3306196 -4.9220557 -5.84347 4.372347 -1.5305508 8.971175 9.424567 -7.807089 5.05533 3.382558 7.6013417 1.3661674 2.1716533 -1.8433888 0.57669175 12.560498 7.7816544 -7.8150616 -6.083581 1.5390645 1.0487214 -7.935503 1.6068008 7.7101073 2.5373788 -2.1973789 -2.1440187 3.0466328 7.0746503 4.62061 11.703025 0.15125628 -1.4392302 -0.8737604 5.3052654 4.3148956 6.7853746 4.907612 2.4976459 -3.435973 -0.6122345 4.7198515 5.2173357 3.1778042 -4.5721745 0.8306537 -1.4665515 0.87918925 1.9402671 -0.64035416 1.4531679 2.7755232 -9.402665 2.8232887 -0.8509877 -4.2966685 -5.818965 5.901975 -5.0900464 -1.6739408 5.780642 -5.955103 6.814017 -14.306022 0.25008243 -6.7222676 2.2080638 -4.5163193 3.6181254 4.3729844 0.11754927 -3.4770918 -3.9950674 0.057073396 1.4647657 12.046254 -0.5090804 -5.947899 -3.9285066 -2.2613642 -2.163137 -0.5876084 0.29362443 3.0021787 0.8774021 0.18383627 -0.11411983 -3.5345871 4.44555 8.752614 1.0288659 -4.739714 2.9483674 3.6553228 -1.044761 9.11975 -7.046334 -8.094641 -4.1039906 0.60274744 -7.4213386 -1.7345392 -1.8517857 2.7057018 0.7975732 3.8405302 -6.3506284 7.7190046 -3.6833825 -5.7376986 -0.30110696 3.0373094 1.8661175 3.0434616 10.548952 -2.9216666 -4.5461593 3.4020355 -3.7687306 -5.2089634 1.3058401 -0.051801994 -2.422851 6.726815 -0.59459573 -1.2329789 -3.4830713 8.769062 4.4347305 5.7539883 -1.4052235 10.139244 -0.76844215 2.4259026 -9.458593 5.307754 -0.96066064 5.195496 6.40198	Unoprostone is an oxo monocarboxylic acid, a prostaglandins Falpha and a ketone. It has a role as an antiglaucoma drug and an antihypertensive agent.
16216016	-3.0098906 4.0439625 2.2570252 -1.7175859 1.8157651 -11.191111 -1.652032 1.0632865 4.30634 2.060502 3.2263467 -6.031403 -2.846254 7.578736 5.9976525 -0.97638553 4.7401857 -3.7085025 -17.001915 7.377947 -4.2444315 -10.213309 -4.3004713 -6.4689083 -3.3147612 1.6579746 1.6722335 6.163652 -0.7424551 -3.7332098 1.6598425 -1.6221834 3.6233652 6.2944007 7.4166493 2.8972821 -1.5654688 6.155706 1.1222608 -1.0807447 -6.157983 1.1475194 -1.5306005 -2.961398 -0.29700166 -1.1011527 3.6138182 1.3510079 1.2968928 13.282286 5.4998565 -1.0019794 5.876039 1.715034 5.8363757 1.1050401 -3.6642685 2.7080662 -2.9336271 -2.0866532 -0.6621609 -4.2124896 0.9228542 2.7495213 -1.8254813 -1.5335345 1.794793 2.0678144 -2.3785617 -0.8760257 1.6906929 2.6397142 -4.241276 2.762095 -1.30446 -4.0951605 -9.482589 9.1184025 3.5081537 4.209332 -2.716528 -5.236551 -2.9517474 1.3230381 2.585622 -1.8402741 3.726228 -0.31491652 8.316439 -2.8466554 -1.2338969 -2.916824 -0.31057143 1.3892549 1.6391674 -1.323935 4.071911 2.6012535 -2.6881783 -0.911204 4.4123063 -3.5573473 -9.849203 -1.3168387 6.3643427 2.330442 -0.3926575 -1.1100748 2.5984688 0.9414018 -5.2017727 0.6373529 0.48020577 -1.5989509 9.561279 -6.635681 -0.659478 1.3726624 4.2980866 7.170272 6.480664 1.3561848 -7.374336 -2.574396 5.9917493 -11.682546 8.94258 5.7218924 -7.2285666 5.503411 1.6204185 1.8929125 -8.862533 6.636148 13.64002 4.2791634 1.2904052 -3.527009 9.964562 9.349672 -6.0515532 -1.0861177 1.0085673 4.0332847 13.73538 -7.870357 -4.665828 6.7319345 -9.556056 2.4757972 8.538277 0.25024596 -11.476791 3.1837132 -2.2539697 4.5391273 11.390706 4.2945213 8.390406 -6.085431 -9.553037 0.018829197 -4.8855896 -2.8153527 7.230714 -2.2177544 16.613075 5.7822757 -4.3448367 -2.5854573 2.4129899 5.1553345 7.427248 -3.0882738 0.24012166 0.053289115 7.3172846 6.340795 -4.336973 -0.047739506 -2.1922386 -0.5557397 -7.5646725 -1.1495006 3.805778 -3.0673118 -0.28782377 -2.5777888 0.5097816 1.2996267 5.2307873 2.1418982 0.5014489 3.2936208 -3.0960674 3.2395356 1.618005 -0.5372414 0.5248828 -0.7169894 2.2173018 -4.672683 5.010291 6.81154 0.7088627 -1.7894666 -2.534113 0.09091641 2.1507885 4.6537724 -0.042824104 2.349656 -3.3391778 -2.6842446 -0.29640138 3.5473447 -2.3395398 2.707623 2.358104 -5.0706506 0.3781301 -4.3290954 -2.871918 3.9062476 -4.6903534 -5.1063223 -0.40555292 0.10174368 2.2795339 -0.5023361 0.8019164 4.714006 0.9779779 -0.050202772 -2.9464967 0.5025967 3.6757708 0.39141366 -4.22634 -2.9394507 -0.8310752 -2.8720527 -1.2771716 -1.2245734 5.5860543 0.70079213 1.1576787 -3.4384868 -1.4072171 1.5855472 1.9425663 4.860359 -0.7676916 2.9088824 0.5174038 2.1006978 1.4873097 -9.9283285 -2.7624102 -1.1044304 -3.0339265 -5.480641 -1.399112 1.4029571 -2.9309127 -1.8997691 3.4499166 2.6004546 4.497469 1.8189988 1.9550401 -0.6103119 0.2338204 5.6551895 11.199654 4.444512 2.1029668 -0.5772972 4.1526456 2.0844276 -3.360525 -5.3006454 -2.4867544 2.5982897 8.783476 -6.140903 -0.25535414 -1.7075067 9.089919 1.9330589 3.008978 -1.5283855 11.053632 -1.6594208 2.5267193 -8.730752 0.35979736 -2.4441693 4.6320667 3.575376	Zinolol is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.
5312772	1.1761428 3.584866 0.42655408 -6.232916 -0.57399577 -4.319658 -2.028049 4.3160443 -4.5361648 3.4034643 3.9699244 -7.2348294 1.4024976 -1.0452076 -0.8955727 -3.3009222 0.22558044 3.9511409 -8.460111 0.4143421 -3.7292838 -3.4943702 -0.6039237 -10.684053 -2.886695 5.845125 1.1937038 8.587369 -4.8107224 -5.0423937 0.4057899 -3.9524722 -0.78172314 5.6841803 7.2233524 6.0620775 -3.706996 10.472707 -2.3953922 6.133986 -1.2464064 -6.8224974 -0.9553826 -1.9538202 -8.762723 0.8959252 -1.5647734 2.6959853 -1.2005424 5.52223 5.714838 3.3370755 5.3187766 5.1299696 3.2043686 -5.270293 1.0015143 -0.17673548 1.350385 -3.700816 -0.9574052 -9.438933 1.1660293 10.824266 3.4118783 0.5218367 1.0517453 -0.46758127 2.8820717 -3.1156106 1.4896597 0.35406655 -4.373373 3.870426 -2.1483846 0.20882459 -1.7016516 5.435131 2.4398954 2.1461926 -5.6323338 -1.1933398 0.7246763 6.45142 1.9125395 -1.7819836 1.5518823 2.3281596 10.168682 -5.3514147 0.9092368 4.068123 5.609428 -1.0507323 0.08991645 -0.2664461 0.12809247 0.036171734 2.5249557 5.25259 4.120138 2.5093048 -5.069779 -1.960402 -6.1400046 4.190426 -0.7875294 1.8838538 3.1805527 6.439714 -4.0948114 3.025321 -7.9504843 -1.9441324 -0.22350436 -0.89101255 -2.198187 4.3395452 4.3153067 8.750118 8.878119 3.2663443 -3.5328968 0.3270835 3.0665843 -12.27983 6.1238236 9.911704 -2.0730338 4.851673 9.715996 -5.837471 -3.6680171 2.0167716 5.7874727 -3.3124416 2.5529268 2.2224965 12.310992 0.009221524 -5.5408154 1.0314674 0.53311086 4.942184 8.467939 -13.757655 -4.4859047 7.9643717 -7.3832827 0.60802346 1.1194941 -1.8289182 -8.012604 3.4439862 -2.850941 2.4402022 4.403932 8.46711 11.848374 -1.2365899 -9.123271 3.0617678 -3.2082088 -6.2762475 5.641008 0.39883062 4.809374 7.7683883 -3.2897067 5.4141974 2.0344124 6.8236 -0.4795076 1.089725 -2.23704 -0.6018097 11.134434 4.3828874 -9.695619 -9.713228 1.4349905 0.40294933 -4.641622 1.3277553 6.5884557 4.377437 -2.9511726 0.40880418 4.470646 7.837822 2.7403827 10.7487 -1.7986712 -1.9713333 0.1155803 2.2379882 2.7197948 5.51326 4.790692 1.2021828 -4.97424 0.78828084 2.9308157 2.8904357 1.3376796 -6.523906 1.1070927 -0.8189325 1.6945086 -0.036432005 -2.196305 0.76372087 3.48404 -7.9742517 1.884841 -2.3393366 -4.937433 -2.1148956 7.582913 -3.3167992 -3.0200343 5.936014 -4.540761 4.675276 -15.021689 2.2180889 -4.557351 1.4420643 -5.372251 6.356933 1.2479967 1.8179293 -4.168596 -3.868539 1.5995191 -0.39567694 8.746183 -0.4008239 -4.256991 -1.4117872 -2.2073014 -1.6477877 1.9869299 -1.6521133 2.7945704 2.4955754 0.26349205 -1.8416089 -4.2455153 6.5138946 6.458856 -0.7245416 -1.4758604 2.9634798 1.1388382 -3.164137 6.9354014 -5.4508176 -5.5293345 -3.0933256 1.6803954 -5.3085585 -1.4279395 -2.4966955 3.2443786 1.3542324 3.029979 -5.1164355 6.2541647 -3.4044878 -4.276353 -2.851847 0.66496944 2.489184 1.2938851 9.616105 -2.71947 -2.1395168 4.54124 -4.5815396 -6.1663914 1.3751438 -1.6268312 -1.4296051 7.1051574 3.2567031 -0.08628285 -0.8054658 6.3811593 5.342146 6.6720314 1.3623861 5.1356974 -1.5492889 1.7530926 -5.775394 4.168831 0.18697292 3.6239407 4.033121	(9Z)-17-hydroxyoctadec-9-enoic acid is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate.
51404246	4.3574433 6.0439744 1.4726214 -6.6337 -0.6496 -5.2748423 -4.200011 4.6137815 -6.576154 4.641026 6.803313 -6.7216153 2.5272715 -0.055542633 -0.48213398 -5.0217996 1.5809157 3.904221 -9.457711 1.4975169 -4.7607765 -4.540365 -1.201034 -10.052492 -3.7826073 5.6981106 3.6226337 8.732399 -5.0374193 -6.110882 -0.7946017 -4.7138495 -1.8358985 5.438738 8.840174 5.6471653 -1.784989 8.459299 -1.4915496 6.1682954 -0.65599716 -6.7866077 0.23502263 -0.5291235 -7.750457 2.5376256 -1.6973606 1.6924548 -1.8439386 3.0295408 6.496496 3.8771532 4.947211 5.37609 2.1772566 -4.633652 0.46943837 -0.7561374 1.0415004 -3.382049 -0.0041116476 -7.983891 0.15585549 8.903122 3.8926783 0.7339908 1.2255385 -1.3340938 3.6655014 -4.8297915 3.2014167 -0.70941037 -5.3964033 2.1985435 -2.95447 1.1582671 -2.8789036 4.948313 1.7380852 2.306206 -4.9838724 -1.2650818 0.9530417 6.889728 1.3678958 -1.5498854 -0.28754866 1.5101736 8.499969 -4.11325 2.2928607 4.4507036 4.8550086 -1.3113513 -0.6195638 0.9641612 -0.06469807 -0.07755051 1.6476492 4.149184 4.5512724 1.8900945 -4.9380455 -2.159202 -6.2273417 5.039933 -0.94455737 1.4211764 3.1590455 6.107093 -4.7074585 2.0471528 -8.438741 -2.6768818 0.21638225 -0.5547442 -3.0623133 4.279855 5.2129188 8.365242 10.724277 1.1291716 -1.5988503 0.4956988 4.0146623 -12.569889 6.51302 9.340314 -1.5533681 4.965677 9.2341385 -5.11087 -3.6700819 2.4078493 5.944986 -3.870033 2.8010464 0.9525114 11.667318 0.5804218 -3.5987563 1.1007527 1.5718112 5.3478165 8.134468 -12.52316 -3.497132 7.2709384 -5.5515513 0.08870203 -0.07384851 -1.0848222 -7.6334796 2.6316311 -1.745656 0.2533619 2.53644 7.9556108 11.248158 -0.6999917 -9.262322 4.823489 -1.8478992 -5.883114 6.8326035 -0.45421326 3.7515535 7.815663 -3.4416442 5.396123 0.8710131 8.3668995 -1.3925467 1.832158 -2.4797244 0.9012612 10.598412 4.0978546 -6.9863644 -9.036897 2.7273984 1.4728385 -5.94363 0.61521554 5.6008134 3.3909051 -3.7160904 -0.24890512 3.7840123 7.287297 2.957415 11.012011 -1.1308354 -1.8812268 0.5952821 3.3891895 3.6170697 4.197603 4.7291617 0.9081153 -2.5921268 0.60371363 2.0336883 1.8816295 1.4841094 -5.235281 1.1924068 -2.0200343 2.8591642 -0.23374034 -2.486416 0.8741202 4.840154 -7.1366673 2.4664032 -2.8282113 -3.4589906 -4.252136 5.8453727 -2.8284214 -2.2851462 5.7547326 -4.220969 4.115316 -13.929099 2.242055 -4.7667966 0.36517406 -4.6930227 5.5019903 1.0861828 1.76892 -2.1446362 -3.7285094 2.7209349 -1.5330516 7.3170137 -2.4056761 -4.0607524 -3.2258196 -1.7818899 -2.0938933 1.9353403 -3.5883505 2.7105968 3.772383 -0.60866374 -0.56893444 -4.057915 6.5194297 6.3551455 0.5398114 -0.5479046 2.6794288 1.3459766 -3.8301923 7.327366 -3.4578466 -6.311702 -4.357414 3.6123514 -5.0808454 -1.7645049 -3.4951968 3.2570078 2.8167691 4.0606704 -3.9421196 6.990488 -2.420447 -3.743242 -2.654374 1.8533343 2.5683215 0.66116905 8.764563 -0.78060395 -0.15968272 4.8242292 -3.877406 -6.1743546 2.2970223 -3.175077 -0.2648388 7.3515906 3.9280822 0.9213447 -1.3425297 6.018607 5.1922927 7.3787136 2.9068155 4.4793324 -1.2528945 1.3234471 -4.3374224 2.4374185 1.1995366 3.883635 3.1516461	13(R)-HODE(1-) is a 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity and a 13-HODE(1-). It is a conjugate base of a 13(R)-HODE. It is an enantiomer of a 13(S)-HODE(1-).
6386	0.54224575 -1.8688741 -0.11660683 0.20262559 -2.856246 0.74169874 1.0262016 0.47603872 -0.1612634 1.9516258 1.1972281 0.52115464 0.72991204 1.707211 0.7018137 -0.5936778 4.3766007 -0.15427753 -1.9959259 -0.07697717 -1.0427012 -1.049004 0.6599419 -2.315306 -1.9287895 -1.4129002 1.1282903 3.5147893 -1.0043726 -0.26158392 0.065077394 0.492342 1.186493 2.8932977 1.3897989 1.3938754 1.9359885 -0.24916495 -0.44589332 0.7551791 0.45036644 0.3551739 0.39417315 -1.7939103 -0.22402735 0.14510266 2.3342392 -0.8094427 -0.046646267 1.7489312 0.8689606 -0.19005185 1.7879256 -0.15662777 0.71341634 3.0411773 0.18683794 -0.8083561 0.19805093 -0.7815843 1.8793485 -1.8946757 1.2806144 2.5735347 -0.29603326 -1.0224248 1.3686715 0.58724976 0.24244994 0.18366867 -1.0590403 1.676274 -1.745784 1.6268172 0.9143443 0.64661205 -1.6632233 0.3086145 0.9972094 -0.047579072 -0.33802223 1.3235536 0.7827572 1.6224363 0.37626463 -1.2017745 1.047733 -0.26261014 1.8695698 -0.5788013 -0.43098113 -0.966462 0.9751898 1.0975312 0.334501 1.785309 1.3537289 2.0638037 1.0285141 0.7539971 0.14822125 0.13711086 1.5050292 0.120016195 0.005159393 -0.14179835 -2.023364 1.775019 1.3871834 2.219149 -1.982101 -1.4666966 -2.360928 -2.3022976 -1.6568913 0.21017984 -0.22287828 0.21879664 0.08066582 1.3040727 -0.8441667 0.16052894 0.7950711 -0.4696812 -1.4571563 -1.7017927 1.253799 1.2262475 -0.07682687 2.9496257 0.60542035 -1.1703887 -1.4843131 -0.009400714 -0.11830771 -0.14205167 -0.12377615 1.6626751 1.5571071 0.77555203 -3.0236688 -0.60195017 0.5968292 0.88559616 2.313257 -3.3762374 -1.6581976 1.2930473 -1.2997531 0.82297254 -0.2778931 -1.75055 -2.5465803 2.214297 -0.4531061 -0.021977842 -1.3261093 0.7450421 1.4204426 -1.0082946 0.65556306 1.044255 -1.1501331 -1.0536143 -1.6678239 1.1037172 2.0729349 2.5218382 -1.0566725 -0.5867762 1.7073911 2.1570017 -0.2493735 0.5831631 0.6898488 -1.3411156 1.7703218 2.5114415 -1.0780966 0.92872757 2.1393366 -1.5917637 -0.6071768 0.60954535 -0.18391496 -0.7001279 -0.58870375 0.6651364 -0.42647123 0.24726671 0.32626474 0.34298715 0.61904037 -0.7873432 2.6657891 1.6939918 -0.37700295 -1.8791299 0.6206406 0.86101913 0.082657784 -0.3363104 0.61465526 -0.13788283 -2.1179333 0.84101653 -0.94953406 -0.7322534 0.65952146 -0.112105325 1.839738 1.0474086 -0.5807722 0.5873984 0.63500756 1.1046972 -0.59591204 1.0544724 0.9386381 1.5945789 1.099625 -0.97867453 0.09398311 -0.00068039447 -1.7546335 -0.92663336 -0.21923915 0.61128783 0.941895 -0.02813859 0.9929131 1.5172024 0.19070174 0.51143146 0.17245445 0.012830265 -0.23462921 0.37163562 0.2629209 -1.5899143 0.2687474 1.1862326 0.9750943 -0.6711088 0.007128425 1.4172186 0.33784825 -0.36575842 -1.3549247 -0.1790817 0.26765016 2.6362214 1.6362007 1.0062269 -1.0036241 -0.34124637 -0.7655356 -0.8236253 0.26392052 0.9632164 -0.666136 2.0075507 -1.04978 -0.95584965 -0.33740008 -0.31977844 1.1612427 -0.22609517 1.3949457 0.30293295 0.18767078 -0.9235513 0.358899 0.77368385 1.1176916 -1.5310533 -1.7607353 1.4530935 0.0014176224 -0.23677859 -2.3817155 0.058908116 -2.7582302 0.31916344 0.98549867 -0.7276486 -1.499398 -0.88597095 1.7418659 1.6661308 2.0498524 0.36377457 3.0610197 -1.5140425 -0.6665278 -2.7339032 0.11578302 2.6761327 0.4959305 -0.41136625	Tert-butanol is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane.
6603919	-1.866668 2.1785557 -0.2400589 -4.342527 -0.11147457 -4.2876 -2.6462908 1.2148243 -3.6600516 0.27960694 6.0849123 -6.7396154 1.0019373 4.6735716 3.8275273 0.3033917 0.28398234 -1.1364946 -7.763738 2.952796 -4.375737 -5.059082 0.14044674 -4.760987 -0.68183434 1.3242304 0.987653 5.38803 -2.5253007 -2.5643542 0.86688465 -2.7427197 0.026926398 3.9055383 1.2855549 3.9545681 -0.015032165 1.5443095 -1.6838295 0.08918263 -2.3268113 -0.7642886 -1.5731673 -4.264287 -0.21401086 -1.4816695 4.8330383 -1.3980235 1.415307 7.407433 4.23262 1.2478534 0.8523008 1.1082277 -0.062896 1.428118 -0.74818426 0.3063264 -0.6467449 -1.7150912 -3.037745 -3.2254488 2.2851844 2.7953405 0.503602 -1.4040611 2.2788901 0.357687 -1.4477082 1.8789314 2.1944008 3.6275225 -2.7748294 0.8477302 -3.0327723 -1.5866194 -3.9389827 5.5109143 4.419578 5.662648 -0.529822 -0.86822176 -0.8191877 1.0604652 1.3738536 -2.722188 0.9273677 -0.9542381 8.733257 -1.5217478 -1.9654604 -4.514039 -1.0276023 1.137255 1.1102405 3.1758616 0.2320278 1.9957706 -4.1195836 1.994706 2.122656 -4.1124196 -4.677559 -2.1023376 2.3474743 -0.45670754 -2.8863046 -1.1026918 0.31466222 0.38067186 -3.5114605 -4.7367096 -3.2966297 0.4846877 3.701858 -2.5797915 0.9661102 0.3720262 -0.43245468 4.6463637 1.7466843 0.25586683 -3.4514692 -0.78157175 3.9330425 -4.655985 4.0268345 5.588996 -2.715715 0.4306245 3.6236699 -0.66744494 -5.672843 -0.2945966 4.3858023 0.87220716 -2.8506699 -1.2667485 5.1523786 1.8606784 -4.0489006 -1.6833702 -2.0982404 2.6094537 5.979071 -7.7544165 -0.975549 0.5801261 -4.656207 1.3410457 3.59403 -1.7609581 -9.252991 3.3911395 -0.9650434 1.1318879 3.5308273 1.7723931 0.220413 -5.4734073 -0.9683119 -0.5037077 -1.1848403 -4.1735764 4.193992 -0.92722064 5.7707987 2.5156465 0.46396112 -2.8800242 -2.0697582 2.2077558 3.1865473 -1.4810936 -0.105311826 -1.90437 3.771062 2.3335974 -5.0590863 -2.118546 2.38531 -0.7072797 -4.9350586 0.056961566 3.5334585 0.48196155 -2.2865539 2.2418332 0.011992 3.6078672 2.7272985 1.7350556 0.025116175 -1.3883464 -2.837822 -0.6314957 2.469199 -0.04563368 0.26742166 -1.5644431 1.250366 -3.1867273 2.7870803 2.0120194 -1.3024461 -2.236765 -1.242566 -0.9192285 2.2530005 0.99762595 0.98176086 2.0945783 -0.46202204 -0.17602932 0.76849294 1.5074844 -1.4804325 3.1980941 0.10639361 -1.2099218 1.4989082 -3.496912 -2.9625573 -0.6371998 -6.133248 0.028591018 2.6311662 -0.5684491 -2.1629608 -0.22142723 1.836009 5.970002 0.08644909 -2.6254153 0.5421134 -0.3606824 -0.23409322 1.213021 0.85832953 -1.8273796 0.37007844 0.2094644 0.35049117 -1.2314677 2.9095135 -0.07011622 -1.1497066 -0.8580588 -1.8283213 1.9485185 1.9118383 4.7822633 1.8316901 2.0617883 -3.4552784 -1.6297853 2.1297634 -1.7676109 0.6902386 -1.1201029 0.7946461 -2.2090046 -2.8954775 2.054009 -3.0713253 1.9612083 1.9086206 0.6147398 2.3333702 1.5615226 1.2494681 -3.0524724 -2.2753448 4.3826666 7.149437 -1.642188 2.4102807 2.4573662 1.5022516 -0.4807599 -4.843731 -3.2723918 -2.7192905 4.2614155 6.688062 -1.7505143 0.54178256 1.3532281 4.992407 0.20213039 2.0677333 0.44384497 4.295145 -4.353231 -0.87511235 -5.799699 -0.14627182 -0.9222161 0.8961397 1.3867723	(R)-orciprenaline is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.
76958553	0.35539708 9.520775 -2.912295 -6.7291737 3.8264732 -7.706397 -12.201912 4.202376 -8.029227 4.3493004 8.50017 -9.444134 3.0767846 8.6510515 3.718859 -3.3628852 -0.45649955 1.888347 -10.432209 4.5275807 -7.923788 -0.5744746 -1.2243935 -7.766676 -2.3257806 -0.13740087 -1.7171814 7.673861 -2.5419652 -6.876098 1.0483927 -0.99722713 1.4412451 4.8170357 2.275991 4.406123 3.039457 3.0991852 1.067271 -0.5757667 -3.905898 1.3763357 2.1182542 -2.415255 -4.7890453 -2.5659995 8.902443 -4.965743 -1.4891453 3.1623182 8.055439 1.725761 4.7044716 3.7886958 -2.6417131 -1.6830966 -1.1205868 -4.6608696 -7.38309 -2.2625968 -0.8786512 -3.4970238 2.4805064 5.904466 -1.6814454 2.282749 -0.978105 -0.83394563 -2.0828047 2.9909585 -2.3096397 3.1430168 -4.254537 -0.6337435 -3.934122 1.8628814 -5.3174777 6.861983 7.218137 7.358819 2.1509418 -2.1996493 3.5451846 3.792665 -3.0777364 -1.2649283 4.5056977 -1.2325414 11.5359745 -3.8319798 -3.5333314 -8.9781275 -1.52654 0.91254383 0.88214904 4.5874114 -0.6019273 0.7335595 -6.8745613 1.6873293 -2.1741717 -4.1857777 -6.0421047 -2.9467626 3.220335 0.2293026 0.10600023 -3.3608701 -0.44613326 5.919719 -5.3449802 -6.2904634 -8.127007 -5.74474 7.76263 -4.5404673 5.5394235 5.7478957 2.6187055 8.4406395 4.748109 -3.6993062 -8.615893 -0.17609854 11.666649 -7.424118 10.587798 8.558997 1.9509871 2.300963 7.408946 1.0353726 -10.596381 4.67047 8.70186 1.4865614 -2.7046256 -7.410869 3.8869655 3.9668367 -1.8506488 -0.693256 1.5684507 5.0817313 11.218615 -9.246455 -1.992257 5.3162055 -9.769825 2.2713563 9.293108 -5.2377806 -13.705771 2.6321428 -1.8461566 -3.8350725 3.7705355 2.3360705 2.8986955 -10.337926 0.84414196 -1.5021174 -9.426534 -4.541379 4.8124223 -5.4503565 13.935314 4.943304 -2.1486213 -2.9413958 -1.4308223 -2.469531 8.772789 -0.93500364 4.2203436 -4.635724 5.422653 -0.93928593 -6.9997454 -2.2762473 8.351067 0.0436042 -3.569511 -2.1207051 9.333039 0.6562389 -7.45532 3.7206948 -2.4701326 -0.460356 13.633003 -1.717253 -3.032881 -4.670159 -3.6291978 -4.883489 0.99163455 -1.3991072 -1.0797644 -2.4151978 5.9445148 -10.842261 2.9265966 3.3373938 1.0117123 3.5387197 1.2012415 -3.1021037 10.652608 4.3945856 -0.83503217 8.721373 5.8368974 8.0991535 5.4976397 6.404346 -2.3662815 4.5469728 -3.1174564 -3.4882724 4.352454 -14.738483 -9.035963 -4.763048 -11.247234 1.5074482 7.6589603 -5.494875 1.5927949 -2.5587118 -0.19938846 10.20576 1.9720651 -5.0734487 0.30574393 2.3964324 -1.4538808 1.5237653 2.508065 -0.27612036 1.0715898 -7.1216 -2.444597 -0.6981807 0.020858383 -0.52956545 4.524241 -0.5422968 -6.881819 3.0605311 2.6845381 8.049337 7.5586004 -1.4095361 -6.3614197 0.4098091 4.2178507 -4.0936546 0.04145655 -8.686553 -1.6641433 -1.1528151 -6.4364853 5.0966725 -5.3724966 -0.45297968 -3.8261108 2.5135636 3.1065378 6.139509 2.6287174 -1.7401404 1.5398712 6.3103657 14.14535 -7.7225556 4.84415 4.847832 0.76219267 -0.09330709 -5.6461744 -7.6343617 -3.3757586 10.55911 4.7295 -1.0937189 4.989038 -2.747188 2.512644 -3.418083 5.3335695 2.6385117 6.663757 -5.5781274 1.3307157 -7.049275 -0.12510519 4.0569477 -1.2017815 2.0384543	(S)-talarozole is an N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. It is an enantiomer of a (R)-talarozole.
6872	-1.708156 4.621473 -1.3586252 -3.89066 1.6809548 -5.9808893 -5.0079517 3.1057253 -4.6005015 1.3432591 3.8851767 -2.3467038 1.4395571 2.6239824 3.6135902 -1.7878263 2.0748775 0.8135154 -6.069485 3.506435 -3.5679436 -1.2631681 0.58365464 -5.2779922 1.8273278 -2.0573921 0.04193276 4.198019 -1.2115082 -4.288768 -1.7589614 -1.7794791 1.6779675 1.7346332 -1.1423804 4.25929 3.2852116 1.967151 0.049774416 0.96381587 -3.4359858 2.471628 2.339999 -2.7363024 -2.7953548 -2.1054785 5.802479 -2.6206698 -1.7292498 3.2124515 6.4949474 1.1271262 2.046238 2.1230364 -2.715976 -1.5489806 -2.0948644 -3.6003993 -4.409788 0.41064817 0.52587026 0.39662558 0.26589355 0.9113821 -1.3727115 3.0989542 -0.7031953 0.044887464 -1.9581261 2.6661327 0.2831741 2.9012823 -2.7778585 1.4723551 -2.2176647 -0.71924865 -3.1782184 3.3904977 3.581618 5.866985 1.1616355 -2.8897967 0.50765944 0.86638266 -2.036108 -2.3258653 0.9043461 -2.95261 5.401839 -0.30998164 -0.70642716 -5.5413136 -0.8215814 2.7847512 1.0855262 1.0318725 -0.0067007393 -0.879302 -7.007009 -0.2777156 -2.182156 -2.1464846 -3.951245 -2.5791588 2.9973257 0.3176385 -0.48136443 -4.519956 1.4639045 0.19448784 -2.2397616 -4.625427 -3.6757505 -1.0562886 4.006281 -3.274557 3.446468 1.5944386 -0.3891996 4.3923726 0.44282427 -1.6697011 -3.2881181 -1.137252 7.2907867 -4.6721754 3.0894828 4.617808 0.4553631 -0.09528171 4.8100915 0.46360907 -6.22567 2.0885954 3.8125741 2.8046162 -3.8073351 -6.0452037 0.2113773 3.7845688 -0.76175696 -0.8789104 -0.41505155 2.90194 8.446674 -5.5938916 -1.0451752 0.7886932 -4.6751075 1.253713 8.4241295 -5.3397145 -8.94839 2.398149 -1.1215035 -0.57878923 2.0435085 -1.5915306 0.24507396 -6.8735847 -1.4788605 -1.4557712 -3.2373445 -1.6521393 4.100465 -2.4695525 9.164646 3.1512291 -3.108977 -4.11514 -1.34954 -2.1524417 5.224933 -0.42055047 4.031483 -3.5397527 3.575269 0.12198325 -6.27057 -0.6137259 7.802991 -0.908433 -4.745254 0.472992 2.9055808 1.1781943 -6.3020434 2.3908367 -2.6708338 0.88325185 5.6696057 -2.5897048 -0.34770182 -2.8001254 -5.578775 -2.0507998 3.6021729 0.43569642 -0.6357768 -0.9633147 -0.06321903 -8.783777 1.1910262 2.7682643 -0.39945418 0.14180602 1.8584845 -1.461944 5.2948213 2.827086 -0.6965758 6.1728983 0.78687036 1.0018716 4.741858 0.35689956 -4.1176667 1.772233 -0.22641602 -2.7395544 2.5071862 -5.1377144 -5.563515 -2.3227274 -5.9262853 1.5591496 5.477766 -1.2754704 0.092957586 -2.253309 0.88015515 7.1356106 0.9703959 -1.247545 -2.4036434 0.49983585 -3.1291149 -0.06065985 0.98535085 -1.5122092 0.43535197 -2.783748 -3.027524 -0.003902079 -0.6632339 -2.68416 2.5749068 -0.681594 -3.974473 3.297896 2.0286784 5.8252697 3.2756848 -1.1593231 -4.373436 0.16906214 3.3963008 -3.2594092 1.0596479 -4.6904044 -1.3193829 -2.3108337 -4.5036006 2.156973 -5.005587 -1.7232835 -1.8184929 2.079457 1.004081 3.5335083 2.4362867 -1.3555969 2.0074136 7.340187 6.897704 -4.514656 2.400076 4.8711634 0.54467565 0.098301426 -6.520514 -5.993022 -3.5559719 5.5736966 3.1052232 -1.8339024 4.476914 -1.3745532 3.5097256 -1.181359 2.5665486 0.49669975 4.396587 -1.8714787 1.4694858 -3.4763374 2.0554848 -0.06793781 0.69659245 3.5502417	Salicylanilide is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.
70697737	1.9489878 2.7958145 -2.694347 -3.09261 -2.929213 -3.2751827 -4.9180007 1.4217377 -0.21080297 5.4606624 2.279715 -3.4256423 0.5789892 6.978726 1.957378 -1.6891971 3.1232805 -1.2005014 -7.6517878 0.96895623 -1.7488763 -5.4016786 -5.730553 -3.9799416 -3.9290645 1.1471077 1.8025843 9.922217 -0.5441899 -3.386473 1.0551052 -1.0553384 -0.63982964 3.4941921 7.4658113 1.1949017 -0.3723997 3.2503808 -2.363957 -2.4361522 1.100324 0.20635697 3.3555624 -2.5959744 -2.7699702 -3.4055727 0.543879 -0.14718956 0.73372406 5.2045884 4.677422 -3.421942 5.2600956 2.1761127 3.409963 -0.48175883 -1.423887 -0.40767887 -0.63319594 -2.5584364 3.0825908 -4.3428926 -0.91680986 8.001296 -2.0531738 -0.10756636 2.4376066 2.011585 2.607837 -3.0691545 0.7124417 2.6915233 -5.425746 -0.18237822 0.20240691 -0.36748156 -5.1423674 5.261834 3.1529694 1.0844221 -3.3774214 0.56130075 1.6893044 4.269366 1.3139217 -2.6999304 2.9179223 -3.416651 6.705682 -3.074507 -0.48006406 0.8954483 2.9151447 -0.3897531 -2.5967886 1.384535 1.4601052 1.6078664 0.08940111 -1.9961736 1.750782 -3.348711 -4.9422135 -1.3957146 2.572625 3.2815812 -1.5590345 -2.2924771 0.6725493 2.2598333 -3.017158 -0.1060537 -3.9430172 -1.4619695 2.4082499 -3.7666404 -1.7823985 1.8143344 5.101624 5.8547173 4.302142 1.5271311 0.8499304 0.8761307 3.1305094 -10.589404 7.430822 4.243872 -3.406587 4.517528 4.48335 0.65951586 -6.227441 3.7210565 6.6577234 -0.205886 1.214617 3.3952017 7.5216827 6.354181 -2.9065223 -1.0957111 -0.82094103 3.9255118 4.17251 -7.695207 -1.6777526 3.1225986 -7.3717117 0.09780815 -2.204971 -1.6231806 -8.320863 2.9583387 2.8822267 -2.1949582 3.3980846 5.4191284 5.4549565 -3.7597916 -6.886976 1.5851146 -1.5938919 -5.3562627 -0.92057866 0.1117023 3.4998145 4.9938374 -5.4084454 -0.30411172 0.4838177 5.2817693 0.39023912 2.0056093 -2.7794776 -2.4787817 4.7234173 6.7857447 -1.8650553 -0.67180955 0.13328633 2.5655103 -4.562482 -1.1506734 2.8470097 0.58986014 -3.3677773 -0.31810498 2.6272578 2.6210136 2.2179854 4.078002 0.11115715 -1.5606822 0.9499919 0.8561937 3.3165033 0.8486088 2.621659 3.6631687 0.690542 -0.11412471 1.4939164 4.6051493 1.1944903 -0.76642114 1.869632 -4.0083337 1.8552343 0.8997868 -0.40480256 0.2628913 -1.6027228 -4.994264 -0.12069568 1.7654837 1.4116142 -0.30978057 1.1894231 -2.8825755 0.27828562 -1.1472832 -2.764977 2.177867 -5.4711785 -1.4442658 -3.447287 0.47839326 -0.7362504 2.4653442 3.1890664 1.9095546 1.6823311 -2.1382508 2.6766012 0.11865399 2.8272095 -0.8555043 -3.103641 -5.5713034 -1.9335703 0.122970685 -1.9764688 -0.35945055 -0.7088947 0.5848557 -0.44963482 -0.29878053 -3.671441 -1.6598577 3.0371451 2.102344 -0.4887886 1.8716527 2.0986845 1.1045233 3.4132204 -3.8818784 -2.3031898 0.17184708 -2.546728 -1.7190251 -2.8885698 0.06670532 -2.4643855 2.0884259 1.8800884 -0.08157295 2.0732455 0.38584074 -2.2446485 -2.7384999 -0.12889591 1.7191567 3.9069638 0.44585317 1.7341597 1.618536 1.3409973 -1.1646754 -6.690804 1.9168322 -1.8924917 1.7762244 3.376542 -3.8159823 -4.9510875 -1.105776 5.8181605 3.3619404 1.5716497 0.6521088 7.6568384 -0.9285476 -1.9175377 -8.266499 2.15315 -0.2775657 -0.4213246 3.4273324	1R,4S,6R-1,4-endoperoxy-bisabola-2,10-diene is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
101124567	8.235759 4.1405897 -0.2754311 -3.3158205 -6.420401 -1.1845657 -3.0631206 -2.5087612 3.839464 10.123241 13.235304 -9.4929285 -6.0369654 15.392048 4.2325444 0.110878795 20.20297 -4.097312 -10.942186 4.9235163 -3.4802685 -16.528942 -8.991259 3.4871578 -10.921623 4.3418245 -1.6863251 18.843231 0.5167382 -9.262599 4.5121026 4.5140257 -3.546645 8.088768 15.088427 -1.6083808 -2.3389072 5.7083344 -7.299569 -1.5448818 -9.117636 6.7144933 19.130077 -5.5931573 -3.8268309 -0.6285759 1.2980388 -0.64771646 -1.5315136 5.3384075 6.7223344 -8.803494 6.694123 -0.17043981 2.851256 14.60474 -1.1569306 12.449116 -2.662232 -1.3433092 11.24309 -9.3072605 -3.3109982 18.869867 -6.4519353 -6.3849845 4.399846 5.729971 3.2913954 -7.1463776 -11.215298 -0.008797452 -12.531559 -2.1920333 7.2997518 -6.12319 1.4855163 13.292943 5.2921267 5.3580165 -4.372702 -0.49849838 -2.5566683 11.164932 3.741399 -6.817236 4.5869794 -9.198041 13.141049 -3.7132797 7.042117 -2.530278 -6.2470527 2.846519 -1.0287144 8.371995 -0.4338942 7.3445544 -6.930149 -5.2144094 3.2217562 -15.150698 -7.2682295 3.8986459 8.672236 9.710858 -10.364899 -12.908783 -6.3254294 13.284436 -12.000444 9.242876 5.757386 -2.0362914 9.649308 -9.1754465 0.09175639 -3.0994525 7.8873763 11.776769 3.6836572 6.8811817 -3.1836417 -1.991434 13.14468 -15.576936 12.276118 2.8443522 -5.5386314 10.561079 0.6099585 0.8774626 -12.946226 3.458599 10.557252 6.034201 5.463149 4.0983357 12.983237 10.211741 -9.143176 -0.24362703 1.3320521 5.568307 1.0898099 -8.262338 -10.832476 8.102125 -6.000025 -1.6568164 -9.003383 -2.2453074 -8.423039 4.737972 8.560213 -3.2295046 5.07096 5.699797 11.073102 -7.0106764 -5.9394727 3.3505511 -7.2609353 -3.5137618 -17.937374 1.8148141 13.010847 3.782804 -8.847894 -6.8569345 2.7334878 9.460233 -0.39031953 1.4313977 -5.6204696 -5.400404 -4.969994 9.384206 -2.2471426 2.606182 -7.3777466 6.470484 -8.912493 0.37026846 6.4809265 -0.08284825 -8.279882 2.2771378 3.656465 2.2673573 9.882224 6.1297135 5.454624 -9.837455 8.864172 1.0141352 8.32606 -2.6283658 2.6195018 5.4446826 5.8054867 6.341552 6.329431 11.848983 4.3996134 5.927896 7.993371 0.3174835 3.687366 7.618162 0.4696684 -1.3864927 -9.677839 -10.426777 4.265535 2.3292217 1.562202 -3.6275682 0.5631555 4.0299616 8.408476 -7.553005 -6.57682 -1.7908092 1.563911 -12.276966 -4.7554917 3.121126 1.3437698 11.014592 -2.7612827 0.6090904 4.3245955 -4.8274984 1.9316357 3.7268724 5.228969 -0.65193224 -4.445725 -14.524467 -7.3007326 2.018324 -7.2690277 3.5214384 -9.971668 -2.3889213 -2.1726575 9.974259 -5.7982316 -7.710534 1.2125294 0.93731004 -4.220298 2.366745 0.87193596 13.822638 7.619834 -5.0903797 3.1206284 -0.21498871 -12.610047 3.9513328 -9.173312 -0.7881287 -5.3824296 -6.6999526 3.9130769 -1.2472836 8.506722 -4.349497 1.0689363 -4.1717257 -4.8932967 12.014994 8.9075775 -1.0378832 -4.135639 2.449347 -4.008321 -8.537597 -14.639988 -4.563355 1.0532559 0.67370784 -2.792501 -7.2572823 -17.278902 0.20847496 14.1228695 6.352829 7.118227 -4.8131056 18.396599 5.575902 -7.6087775 -17.758615 1.7075897 -4.072506 1.8312763 8.80625	2beta-methyltetrahymanol is a pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a tetrahymanol. It derives from a hydride of a gammacerane.
18406477	0.67917794 2.0919561 1.4585543 -4.8729215 0.8571007 -6.8185925 -1.4695418 2.569507 -2.9349859 2.1669774 4.4153447 -5.070079 0.5255078 0.9972119 -1.3899647 -4.5673957 -1.4184618 0.67194915 -8.43622 1.9206574 -4.433331 -6.1346 -1.3191528 -5.353335 -2.6275744 4.3993955 1.1233943 7.2739773 -2.3256538 -7.6172495 -2.3483887 -6.8571134 -1.0412378 3.681496 3.9296591 4.178931 -1.890502 9.822728 1.0524745 8.252241 -4.1509657 -2.9841902 -1.1145881 -1.3000066 -8.569472 1.606801 1.2283562 -0.06383392 -1.2685313 1.8720003 6.451877 0.31889167 5.5186906 2.0576766 5.8721185 -2.4483566 2.8878949 -1.3017853 -1.9607053 -2.2949502 0.90189576 -5.5238295 2.1385262 4.5998526 -0.8891052 2.3010428 2.581705 -0.23395452 4.1266384 -3.291678 1.111 4.0003905 -5.5980835 1.9470929 -2.7376595 -0.034962513 -5.4295974 0.9876865 0.6494054 4.537495 -3.257964 -3.3292816 -2.3779936 2.9354205 2.3764896 -1.537612 1.225959 4.733806 3.8503811 -0.44899416 -2.401188 2.9986894 2.4831514 1.0763361 -2.6410587 2.046125 3.4563746 0.11650833 0.90273774 1.1091571 3.1347637 -0.26217774 -2.0621605 -2.6723497 -8.38906 0.49058142 -1.2897035 -4.582321 2.709553 6.4389377 -4.7961445 -0.29412365 -7.472487 -0.29327875 2.6731315 4.2778683 1.6017716 2.1161816 2.2636225 3.307442 7.4907827 -1.8438195 -3.0771346 -1.1856668 0.54893655 -11.531847 7.805472 9.834552 0.13816953 4.110045 6.3964195 -3.7658803 -4.1739297 2.0907235 3.7223516 1.5699114 1.5602471 0.03480573 11.6828 0.91569716 -3.8689094 0.8990238 0.058548905 4.3006864 8.737418 -8.884506 0.39775556 5.477642 -3.6236882 0.90746653 2.0808823 0.03669042 -9.751516 0.041460857 -1.9623147 2.7974768 4.2292776 5.38172 9.6850195 -1.1623878 -8.120506 4.9913383 -2.3700078 -6.487931 3.5138414 -4.959744 3.6193328 6.694533 -2.9861038 5.2895837 3.8198302 6.3291283 0.9487113 4.2941694 0.41100535 -0.30467042 10.869355 4.023774 -4.958676 -8.194801 4.8263526 0.37875664 -4.6344047 -2.117396 4.2182593 1.2343825 -7.474621 3.9212291 1.577161 5.707454 8.215634 10.679086 0.34423006 -1.8652132 -2.765889 -0.14918943 2.3836505 5.4669805 1.9215057 -0.7463385 -6.2001667 -1.0615335 2.3989525 2.8660214 1.9605243 -1.4144102 2.6046345 0.8694278 3.561591 3.38329 -2.647838 -0.323912 0.24221635 -3.12144 0.73582345 0.0038357824 -4.7122693 -1.2479362 5.956043 -0.031120077 -0.58570665 4.74202 -4.547018 3.0808222 -9.62597 -1.1608295 -1.8194811 2.2271934 -3.3931596 1.8418185 4.217046 3.3776803 -4.7666984 -5.526285 4.764559 1.6268572 7.956727 -1.5805863 -3.6555128 0.30446345 0.9396857 1.3036586 0.629164 -2.2545438 2.974146 -1.7358844 -0.3937982 2.1695006 -2.5219617 1.426451 4.5615387 3.7283695 -1.5736939 0.8053407 -0.09005864 -0.01571197 5.8668447 -2.3542457 -1.6122214 -3.796857 4.233039 -5.7375765 1.2371068 -3.1232393 4.3895965 2.7418993 0.38721868 -3.027374 5.1493897 -2.648472 -4.408491 0.560635 6.954379 6.6494584 3.9494646 3.9061613 0.22273579 -2.5067863 -0.9503486 -4.692648 -3.7370498 -0.13541535 -1.6699044 -1.0778877 4.327425 1.9139245 3.538059 -2.782354 2.4051187 -1.1001983 10.256882 3.4555948 4.5301366 -3.4089432 1.564021 -7.848666 -1.0105672 3.2787747 5.4671054 4.10032	O-adipoylcarnitine(1-) is a dicarboxylic acid monoanion that is the conjugate base of O-adipoylcarnitine; major spoecies at pH 7.3. It is a conjugate base of an O-adipoylcarnitine.
21145202	6.226761 5.994105 -2.234843 -4.517234 -5.275282 -6.1239643 -6.5517015 0.009608477 -0.34017622 9.984621 8.300228 -11.507483 -2.1581984 13.245956 2.9125447 -0.21024473 10.233029 -3.881698 -9.59755 5.278363 -8.730467 -10.917446 -9.729381 -2.5246818 -11.638245 3.9277074 1.4145339 19.436192 -1.9706359 -8.047727 2.0939488 1.3244101 -4.074654 8.311978 14.938384 1.7442844 -2.3324158 4.598898 -7.9116187 2.063096 -5.2818947 -0.046660244 13.912262 -1.3440942 -6.2074676 -3.4306364 3.7475271 -0.66065395 -1.459082 6.323565 7.702037 -4.807088 6.9071565 0.15362993 2.9407787 6.3992906 1.2234458 6.797669 -1.0572255 -2.3594925 6.057999 -11.448485 -1.5420492 15.497227 -4.4896717 -1.8854859 3.893573 4.649202 3.260648 -6.097395 -6.1579413 4.10816 -9.223743 -1.3447251 3.2164917 -5.327633 -2.6870534 12.8539915 4.4717236 6.1820517 -4.4536014 -0.3828828 -0.9570155 9.602144 3.7919118 -7.785924 5.148151 -5.994858 15.573112 -5.0351357 3.2928333 -1.5871863 -2.4258618 1.4798907 -1.855308 6.3694673 -1.1078335 4.2839413 -5.887798 -1.2263312 1.6444912 -8.56863 -8.362074 1.5291862 4.8797574 5.9783936 -9.074625 -7.337133 -4.031031 9.028775 -10.623695 3.2638335 0.9571243 -0.4497565 5.2932134 -6.0684166 -0.9941269 0.08788514 7.439194 11.227436 5.9540715 5.021859 -3.8003807 -0.5617922 7.4311466 -14.480476 11.902718 6.432753 -5.6302185 6.512912 6.9084997 -0.09782588 -10.546172 1.5311711 8.019924 2.0058994 4.235889 3.5187593 11.737031 6.7818666 -8.280085 1.0565553 0.9978094 6.212978 2.4044986 -9.229071 -7.2052383 6.2011476 -6.9370785 -0.7969929 -5.034661 -4.084505 -9.17687 5.3496556 6.902461 -3.8298228 4.346826 6.0833416 9.214983 -3.693254 -7.025489 3.8385863 -5.2991033 -6.30962 -11.643113 -0.673891 8.885954 2.543375 -5.3112783 -4.053084 -0.5182741 7.9054465 -0.3067842 2.0762675 -3.904046 -5.019377 -0.573754 9.4267435 -5.6762395 -2.9226952 -2.6049664 6.4815946 -6.639559 -0.6146317 7.083014 1.3023003 -4.1975675 0.94548994 4.0636616 5.997492 8.145657 8.628738 4.318542 -8.187367 3.584789 1.3462687 7.442749 0.9963273 3.5139198 5.0841665 3.458846 1.6848806 7.2715254 10.20794 4.2314663 4.5780296 5.7998962 -0.87244964 4.1484146 6.156716 0.76873875 -2.4907146 -7.965183 -8.81737 0.6354959 1.9774976 0.5703375 -2.570428 1.1352066 0.08958676 4.768252 -5.8429046 -5.17276 0.03990559 -1.0432498 -8.5471325 -5.3396153 2.0490842 -2.1494126 9.777193 -0.98324406 -0.48382208 3.760662 -3.2086306 5.531164 2.183202 5.3067136 -0.35537314 -0.9493176 -9.931456 -9.044532 0.09308891 -3.0042362 1.5525112 -4.8983445 1.1924189 -2.7545433 5.6814227 -5.295733 -4.9618917 3.5904136 1.3845191 -2.1624885 3.68679 0.475269 8.345974 6.115312 -4.4455996 0.58229524 2.8157735 -6.7723947 1.710618 -6.688799 -0.2880196 -3.129521 -2.3861349 4.7217712 -1.2850714 7.045803 -1.754807 -1.1253211 -4.940198 -5.23072 9.054719 8.4363165 -0.3234845 -0.053795338 2.0639586 0.07889567 -7.775838 -13.583931 -1.5777607 -0.4765402 1.042462 2.6759555 -6.583667 -13.530417 -0.9280115 11.117068 6.022276 6.314912 0.6586885 14.921636 0.571988 -5.664488 -15.125254 0.52825993 -3.1417582 2.2718005 7.1354055	3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde is a 3beta-sterol and a steroid aldehyde. It derives from a 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. It derives from a hydride of a 5alpha-cholest-7-ene.
86289846	0.91900986 4.1521144 0.5027626 -3.6707664 0.4407751 -8.323716 -0.77287006 2.6610668 1.362035 3.045286 0.9814936 -5.328093 -3.9401746 2.2148244 0.71690303 -0.39726692 2.0928016 -0.5641964 -13.200649 4.794587 -5.6444926 -9.164295 -3.3002841 -7.7897677 -5.0325346 3.4240937 1.0949757 7.453245 -2.1412628 -4.531907 0.98591727 -2.5997677 -0.16448395 6.1860285 9.253016 3.8142443 -3.550659 10.0117035 -2.6844714 2.943856 -6.3412066 -1.1848805 0.33565274 -0.007332444 -5.5355077 -0.5739833 -0.74990356 2.5007758 0.18335137 10.166788 4.896696 -0.05487889 5.463301 1.2583456 6.2528443 -1.7772021 0.24828199 3.5292196 -0.46109077 -1.9873185 0.5948839 -7.3576865 2.2334034 8.894391 0.1550273 -0.9911117 1.9190333 0.9133091 1.4391695 -3.5714607 0.5613024 2.4030793 -6.4311714 5.05187 -0.78451365 -1.8946961 -6.303911 7.036286 1.0829029 3.2222438 -8.411858 -3.9538276 -0.06194301 4.004372 3.5767052 -3.9123917 3.8081381 1.8872557 8.942279 -3.4304225 -0.20534876 2.403568 2.068162 0.3367991 -0.7583688 -0.65836775 1.7930162 -1.2289004 1.895297 0.43714654 5.6088247 0.9553948 -6.3088074 -3.060113 1.0242174 4.0032096 -2.7882228 0.5248981 0.17482153 6.9260154 -5.790017 2.1761417 -2.3712642 -0.7097665 5.9515467 -4.525152 -1.3930032 4.338652 5.5957136 5.8280964 6.6936417 3.0064235 -7.55188 -2.2871232 2.8598545 -12.429938 8.909906 7.338603 -6.213966 4.2419543 5.218867 -1.599799 -7.9423985 7.103831 9.763891 -0.039164677 3.0441284 1.3880794 11.545959 4.3139277 -6.221108 -0.04395935 -0.43622017 4.2388024 11.323216 -8.799176 -5.193891 10.462194 -7.6649437 2.24293 4.2999735 1.3700111 -6.669105 2.021451 -2.7237766 3.7751393 10.068747 8.293759 12.139218 -2.588728 -11.523816 0.9333806 -5.15522 -3.545775 3.299153 -1.140999 12.772928 6.8461337 -6.0761642 2.7974997 4.3699603 8.12829 2.1844964 -0.44034964 -2.217009 -0.350466 11.293156 7.3782187 -6.469884 -6.7654166 -1.4361751 0.16075955 -7.356877 1.3289798 4.3503294 1.4617668 -1.8417075 -2.094563 3.787147 4.254236 5.138407 8.7565 -0.18471074 0.32935223 0.12138108 3.5226045 2.0013633 3.4935036 3.3852985 1.5176089 -3.3800168 -0.1034086 4.015775 6.9455786 3.0880651 -3.7452486 -0.5250944 -0.46028322 0.21590826 3.6900365 0.8756664 -1.0990342 -1.5907664 -5.6681247 -0.9912995 2.6595526 -3.4514036 -1.6364176 4.1782336 -3.9113977 -2.079978 2.655779 -2.1527774 5.5202746 -10.383376 -2.3595576 -6.1116114 2.859355 -1.5505226 3.847152 1.2223601 1.8284552 -1.2955457 -1.9543424 -0.14633282 0.31607002 9.276162 0.4859252 -6.8476872 -3.2599428 -1.2807112 -1.529982 0.48877898 -0.9299704 6.10468 1.2416542 0.6619095 -2.560134 -3.0118644 0.27972332 5.6759505 1.4862111 -2.5308416 3.654136 1.509647 1.0607624 4.988498 -8.157049 -4.4324665 0.20447761 -2.4591758 -4.7276206 -0.026718434 -2.3307 2.848049 -0.9402387 3.1442864 -2.7582607 6.3909273 -2.2578847 -2.0911827 -0.9204774 1.1061339 0.3829407 6.980474 8.044969 -2.6641111 -5.5671635 2.899577 -0.5103719 -3.1560109 -1.9838179 1.1062492 -0.63938475 5.8971477 -3.304063 -2.0911446 -1.8333176 7.165299 1.9175036 3.937028 -2.533663 9.821296 -2.4121032 1.2553958 -10.656037 1.3777812 -1.4918511 4.5086875 4.965028	Bhos#16 is an omega-hydroxy fatty acid ascaroside that is oscr#16 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a (3R)-3,10-dihydroxydecanoic acid and an oscr#16. It is a conjugate acid of a bhos#16(1-).
11542476	-10.151737 9.195612 -13.16455 1.1100472 -5.4254146 -15.765274 -12.339921 2.4339828 -7.164535 6.9405494 4.5132203 -24.177868 -1.3696123 20.050213 -2.7288718 -2.7143226 7.6747327 6.5269656 -18.742792 7.0507793 -15.241566 -2.8557904 -10.210426 -15.583196 -4.139267 -0.02630952 -0.6882986 23.100956 -10.962104 -11.83105 -1.3476424 -11.084291 4.0180273 10.264896 8.74326 5.334463 0.77382636 -5.988478 -10.584001 1.9385642 -0.8151307 3.7404253 2.4509082 -6.570589 -15.740871 -12.256923 13.8702965 1.9930428 6.0181546 7.8181543 12.926055 -3.4983275 5.4475307 7.8657866 -10.498324 -4.7650237 -2.628878 -7.6742125 -10.416932 -3.9677866 -2.9508746 -1.451248 -2.4792228 13.649165 -2.7531674 0.08236872 7.16615 9.787859 0.42300332 4.67294 -5.1673098 8.361867 -9.199098 -4.934126 3.4128304 -10.55879 -11.965739 22.987526 15.47555 18.207436 5.281974 -9.836291 2.8345838 15.353953 -2.5474536 -3.1388774 13.798419 -6.664823 27.980577 -16.711868 -2.3087807 -12.20129 1.6592531 1.7696645 -9.44469 15.822035 -1.8405522 4.940267 -11.293809 0.03289096 -7.936018 -10.029642 -20.54376 -1.2466196 17.539574 3.9860277 4.0155725 -10.184901 -5.5918264 18.925467 -7.4793806 -15.753719 -19.05088 -8.616889 21.53405 -8.619017 9.488689 4.4933662 11.500667 16.297987 -0.27758974 -2.4818501 -18.455292 -1.0158632 21.366428 -21.614979 24.104486 15.907285 4.3974476 13.222367 20.534374 -7.8078656 -20.68947 10.769875 22.646053 4.3339567 7.3498025 0.11303097 8.228332 14.785015 -6.511695 -4.310402 -0.4388642 14.359805 26.201578 -6.6509233 -5.8624973 12.321733 -14.160656 -1.2073894 14.537107 -12.297377 -38.901047 3.3391714 -3.200735 -8.339448 15.227328 4.7959433 10.311841 -17.571836 -9.219966 4.344327 -28.706917 -9.541063 5.4845586 -12.498332 30.924765 14.122607 -10.287474 -16.726954 -5.364407 9.335491 20.510263 -3.3471918 0.38836616 -16.180004 9.305479 17.991096 -19.389244 3.1521115 11.7601595 1.8013474 -12.09353 -10.50773 16.762157 -10.592246 -6.6606803 16.589178 3.2786965 4.040761 19.5273 2.7467992 6.0135546 -7.423019 -9.607432 4.6786065 5.588812 4.5056973 0.28203154 4.7961807 4.2239866 -23.414137 6.609695 10.831225 5.2096763 7.98021 8.382712 -14.048993 5.340321 5.796506 8.968106 6.745986 7.2692823 4.806365 10.673998 8.215844 -0.4476692 0.713972 -10.475233 -5.801477 12.577777 -31.247583 -13.409889 -7.752939 -25.39477 -5.6564713 8.736807 -10.452645 -8.783934 -5.2414613 2.8512142 13.444761 6.4202404 -1.5382855 0.3962739 -1.9114913 3.0450764 0.06368294 4.2202897 -3.318227 -2.7447774 -15.961384 -8.915739 1.8943455 -1.8104733 -8.862464 5.8622828 0.24029338 -9.985809 2.8169436 20.636591 17.712582 0.8657436 0.12497337 -15.196758 7.1368546 12.097483 -14.064938 -1.1337044 -10.429591 -4.907399 -10.057563 -23.681635 2.3298764 -17.653366 -0.6623031 -2.4632802 4.398853 8.73587 13.060103 6.610623 -17.314278 -6.575419 20.775839 23.360897 -12.788152 6.137461 9.861901 -8.919586 -14.877668 -30.738087 -12.131773 -19.431662 15.887777 15.891632 -10.49777 -0.3422973 1.9363784 19.600294 1.8910172 2.4710202 -4.306609 27.93166 -9.220339 0.8668386 -17.132336 7.072872 -1.899985 -3.3975184 11.34723	Cordyheptapeptide A is a homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of phenols and a macrocycle.
9844194	0.736729 10.370515 -3.6656094 -3.3202507 0.9606468 -8.128173 -11.812465 3.5191276 -4.0331655 2.317879 7.033057 -8.375405 -1.5526253 11.931391 1.9127665 -1.7702591 4.2676783 -0.10090455 -12.819857 8.376566 -10.265596 -5.665237 -5.535688 -7.310747 -2.8400807 4.507453 2.372621 10.91502 -0.32756373 -2.7735987 3.9083939 -3.5250287 3.1298776 7.0334506 2.9195368 2.6680212 6.030089 4.620886 -4.8940372 -3.0793095 -8.050367 1.9217035 4.2706113 -6.259926 -1.5404423 -7.5562453 6.4693985 -5.1091375 -0.96334445 7.3254733 6.4984746 1.2818135 4.009435 2.4628353 -2.6592083 3.127683 0.5501231 -0.6578629 -2.4380054 -2.147351 0.707966 -2.1639466 -0.92530894 3.9878771 1.6389515 -1.4831753 4.332637 0.8379905 0.6472411 1.7272052 0.40706936 4.3991632 0.77911997 0.021089539 -0.15089487 -3.4887416 -2.5621905 11.324249 10.845366 7.3549204 0.37297088 -4.4271255 0.46818638 0.9783533 4.704636 -8.521351 2.6442335 -2.5001519 17.939615 -5.567316 -2.3371258 -9.27348 -2.6467886 -1.0321572 0.8837284 4.484871 -0.7543165 -0.45555884 -7.093196 3.0416794 2.8986635 -9.077004 -8.514487 -3.4172287 4.8565345 5.117198 -3.6045864 -0.98990417 -0.7695321 4.2260046 -5.858853 -2.801809 0.5665641 -1.3826377 10.106664 -7.1031566 -1.7865384 1.2322294 2.8693116 8.231368 4.2450447 0.17057249 -8.95469 -1.0960199 7.867986 -9.974816 9.116993 9.036838 -4.8092103 5.7171073 8.252258 0.4647582 -11.921751 2.0906513 13.932978 3.5544517 -0.21326119 -1.1209227 5.345965 6.0103407 -4.1467543 -0.61096907 3.1312656 8.08785 7.1697965 -12.02251 -4.0701747 4.3450875 -8.123387 2.9126627 4.4060683 -4.6637917 -11.701675 4.849305 -2.8263142 -1.3313217 10.931927 3.8875027 1.1651624 -8.294681 -3.6198115 -2.3075783 -4.58498 -6.4191084 4.2635593 -3.4223619 12.068021 0.42735595 -0.9197066 -3.0357134 -4.4381137 -0.4942945 9.110262 -4.5559077 1.4439375 -2.6210365 4.482274 3.7428708 -6.314663 1.6743453 5.904155 1.184213 -8.654101 -1.1275446 8.677771 0.58824074 -2.9720283 0.18032289 3.3117647 5.1446595 7.2516365 0.95383686 0.0049027205 -2.034211 -4.4859123 -0.48017788 5.505151 -0.39209664 0.68822145 2.2754016 6.0120406 -5.294268 3.879302 4.905498 2.6432607 1.2759203 -3.5648663 -3.9474916 3.613253 3.387978 0.82238483 5.193376 1.5409768 -2.0625525 6.190457 4.163105 -1.9842169 0.19745971 -4.4079075 -2.2062302 7.4783325 -9.604536 -8.159683 -0.4033473 -7.749074 -3.99581 2.4644516 -0.5979819 0.2699431 0.9829578 1.9299681 7.76418 5.728234 -3.8439345 1.793241 -0.0964296 1.0935254 6.098815 -0.46564138 -4.8837233 -1.2338468 -8.166798 -7.066974 2.8428571 3.4302795 -2.1481998 3.511595 2.0603561 -6.256464 0.03227578 6.4382925 10.304091 6.4549966 4.3432155 -6.098507 0.048975214 7.790531 -7.311903 0.048269413 -5.600415 -3.55053 -2.247912 -3.0599163 3.2775862 -10.626611 -2.7089486 1.4780204 -1.9701412 4.2597322 2.230407 3.5046747 -1.7579165 -2.722511 6.162919 14.341423 -1.9626678 2.1143024 2.370648 -0.38214716 -1.064104 -11.757843 -4.9460535 -3.8236785 8.326199 8.034088 -5.82618 -6.0318446 -0.55865175 9.658571 1.1868504 1.2384672 -1.6285504 13.838403 -4.7725024 1.4062337 -13.16906 2.0836024 -2.7719636 2.4856853 9.042897	(R,S,S,S)-nebivolol is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is a conjugate base of a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol.
5959	-0.5280402 8.263211 1.6416107 -5.137167 -0.054215312 -9.387269 -6.6229796 1.5574038 -4.17008 0.86099124 9.126985 -5.2162356 -0.37842193 0.18998384 -0.54701126 -0.18449257 -2.2668111 0.2709608 -8.711576 4.7493963 -8.610689 -4.922537 -1.1771795 -5.759886 -3.4998374 0.62572515 0.21001583 4.3054757 -1.1082449 -4.1631217 -1.0871978 -5.2559137 1.997643 4.0443263 1.3366568 6.2428703 0.6942508 4.0357137 0.17695634 4.4748993 -4.1995096 -2.922865 0.08338278 -1.9064085 -2.9359999 -0.59462434 4.836981 -1.6810389 -4.0832477 2.7475183 6.897267 1.5814261 3.1878 2.3735476 2.5243495 0.29824212 1.2492216 0.16675259 -4.9024777 -0.623212 0.019697808 -1.2070109 4.144531 2.7290432 -1.0585569 3.2183988 4.7592416 1.5741283 -0.3975546 1.6168647 -0.06434736 3.9632711 -0.17700547 0.7688233 -3.3318236 -2.0765219 -1.8332067 3.004914 6.227203 4.514084 -2.3111954 -5.4940367 -0.69671285 1.2394747 2.4370704 -5.8052435 1.725881 3.842599 7.9139485 2.0722094 -0.3088431 -4.2457776 -1.6669195 2.6912327 -1.8782041 4.5073357 0.415388 -0.5534188 -5.317636 1.5461962 2.1796165 0.77272385 -4.688769 -4.4211097 0.20322675 -1.9512826 -2.0504239 -0.013319388 1.3578216 3.01011 -5.671911 -6.4103546 -2.7913444 -1.2319062 3.5278425 -2.6742218 -2.7885516 2.3467479 0.86589754 3.210042 2.6649778 -1.4094633 -7.117887 -4.220806 5.687938 -4.805015 6.3194714 8.3132925 -0.8652892 1.005529 2.9659534 -1.3285255 -7.093107 5.7921915 4.369937 1.33147 -1.0453802 -5.7214246 6.8092337 -1.1088775 1.0810632 -1.407901 2.351919 4.5903983 10.168034 -7.6583896 -0.82206935 7.59738 -3.875817 -0.31710577 4.4923587 -2.1330345 -5.490232 -0.16357175 1.4175439 0.90270424 5.9304657 1.8776004 1.0307647 -2.4576848 -3.7779913 -0.83938783 -4.4819345 -3.245708 2.6382208 -3.6030078 11.656465 2.7059536 -5.723981 -1.9384046 -0.35974497 2.6847312 4.641033 -4.3446703 2.732549 -3.3318317 10.611121 3.7977078 -6.905697 -4.393346 3.8483076 -0.29878303 -6.1877723 0.43609065 2.903108 2.791376 -4.5450506 2.5414062 2.3137593 1.4768924 7.163047 4.0226483 -0.55363613 -3.3987455 -5.586976 -0.2686723 4.6058135 -0.32458365 -1.120704 -1.1461158 -1.9736532 -5.4084044 3.8785315 4.0078707 2.8193207 -0.48733953 1.0689001 -0.45317128 4.413638 3.3439353 -1.1938232 3.12961 0.76251763 1.6922708 1.9652753 1.5230178 -4.208083 0.29319984 0.5167436 -0.6978189 3.217935 -2.9336994 -3.7263618 -0.28811923 -5.820394 -0.88982934 4.7831583 -3.2962124 -0.9937161 0.15156542 1.8664515 6.624243 -0.023460675 -0.4213065 2.4553268 0.06465409 -0.7417864 2.5067546 -1.8201561 1.7603034 2.668999 -3.8396976 -1.782072 0.70705026 3.0931652 -2.4608064 2.533317 0.6016871 -6.919104 3.285277 2.8461566 6.824257 4.2180705 -0.4000665 -4.781295 -3.9247093 5.336957 -3.6798975 1.8742175 -3.38787 1.9170024 -2.571382 0.7677361 2.0098758 -2.4483452 -2.3343549 0.61251366 2.5126767 5.4877567 -0.14545304 1.9102236 -0.46800467 1.2582467 4.8257785 12.238901 -1.3139179 2.8125772 1.2457758 -0.44555837 0.39771542 -6.561412 -3.8082557 -3.6830995 5.212207 6.4251857 -0.32342136 0.28636098 0.57336223 3.1119437 -0.7378033 7.230314 1.9724103 5.9591594 -7.2802906 4.2571898 -3.3288913 -1.0795797 1.5830095 3.9429722 2.029498	Chloramphenicol is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite and a Mycoplasma genitalium metabolite. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide.
1549101	0.9735002 1.0789478 3.0576339 -4.83483 -1.6418884 -6.516475 -0.24448897 2.831908 -2.122061 2.2148616 5.0526094 -5.356142 -0.5619926 -3.0470219 -3.0344062 -2.9514868 -5.33107 0.8566259 -1.718164 0.21763375 -7.2588077 -4.8516145 -4.844538 -5.630047 -0.50342023 3.8519719 2.2799332 1.2704297 -0.8228267 -3.7057905 -1.2163272 -6.009137 -0.41449407 2.7825599 3.3796158 1.6797142 -0.8530613 2.864189 0.9980201 6.326457 -2.685759 -6.078514 -0.38704002 0.16356069 -3.4066103 2.5615163 0.1225625 1.4409318 -3.2776456 3.2310014 6.590953 -0.050916627 2.5829647 2.6567068 2.91858 -1.4129415 2.8277984 -1.2698991 -1.9614352 0.85588837 0.1315016 -2.0828192 1.3805128 2.3602183 -1.8640751 2.8018458 1.6962196 -1.1609145 1.7705299 -0.7553965 0.89572906 2.3047204 -2.7944636 -0.9624231 -4.1006837 0.06836018 -2.7194157 -0.42724416 -1.1218616 3.714247 -3.513344 -3.6282911 -0.49060047 1.6196688 2.0662763 -3.2336724 2.0344644 4.7681274 -0.55886817 3.5499582 -0.22105086 2.0335152 -1.0340229 0.06055087 -3.9843807 1.7879606 0.26894683 -0.53293896 -2.2270691 -0.040520713 1.9615486 1.4949476 -3.0769002 -2.7774014 -2.2839308 -1.021979 -0.104716316 -1.4946176 -0.31130034 2.261995 -1.889874 -2.3244193 -2.4936132 1.4186487 3.823922 -1.0763116 1.87279 -0.10741851 4.5246553 2.1065178 4.966502 -0.59522647 -4.197774 -1.5916648 -0.36691254 -3.743054 4.587093 6.6010666 0.030553862 -1.2088126 5.2849474 -0.37243983 -3.4528928 1.330796 1.7452884 0.64834076 1.5944502 -1.2364378 7.0034866 -2.4012487 -1.035218 -0.64426756 2.9019103 6.0544877 5.294135 -3.8541732 1.5043159 3.3170903 -0.7593654 1.2593607 -0.29785445 2.3456917 -5.216371 -1.6896908 1.7927084 0.18738839 4.5446577 2.0068717 2.2929873 1.2607588 -4.544595 2.4852307 -0.232485 -4.868116 1.3045642 -6.0275307 3.6572664 1.4327352 -4.622929 3.7902632 0.13052861 3.7661579 -0.2510587 -1.7376885 1.2392582 -2.157069 5.7118545 2.5631175 -2.2506013 -8.230033 5.273588 1.3531241 -3.0522494 0.9545295 1.5208931 -0.79369366 -3.1177285 0.9436451 2.9447267 4.3021646 4.287278 7.8028927 -0.998926 -1.8845464 -5.761302 1.7036729 -0.32058987 2.1205134 1.6822938 -0.039552487 -5.2033215 0.5791688 1.1919569 2.7811797 -0.071682535 -1.4350779 2.6758897 0.63885045 2.0713582 3.131213 -1.4483353 -1.0132356 -1.0017381 -0.9197633 1.3811404 0.075065255 -4.1051908 -1.2144516 2.4190428 0.26875046 0.67721725 3.2375278 -1.9903499 1.0527515 -6.9304004 -0.9906589 -1.6326745 -0.78209925 -4.399826 4.400598 -1.5188785 3.6423082 -3.5381293 -1.7882546 4.125975 -1.5741029 3.9833786 -0.900425 0.5259706 1.9212068 3.2600973 0.3047447 -1.606582 -1.8690393 1.8885167 -2.7008107 -2.0921664 2.5372548 -4.575023 2.6972916 4.0357203 1.9554836 0.025411252 3.8539398 -1.3194633 0.21895929 3.265449 -6.3306956 2.6625562 -0.53748447 1.4721364 -2.1787379 2.0030692 -0.8664685 1.7701852 2.3824437 2.5514565 0.34238312 6.5687094 -1.1060624 -2.1744637 0.7727288 2.8631885 3.8152628 5.1309047 -0.36953208 2.114361 -0.103795215 -2.8210597 -2.755534 -2.247881 -0.89407814 -4.1298523 -1.4956303 4.886116 0.061014652 -0.8331481 0.62315947 2.8913276 0.18310928 8.005712 2.3656726 2.4173574 -3.4517965 -0.7640232 -4.2518334 -0.74518764 -0.1489373 4.8335843 1.7469618	Meso-2,6-diaminopimelic acid dizwitterion is dizwitterionic form of meso-2,6-diaminopimelic acid arising from migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid.
86583395	1.6760703 1.5502944 1.4804295 -1.7603012 -1.2385554 -5.650768 -1.9572682 0.2703758 0.772073 2.132326 2.5934632 -3.262775 -2.3921223 1.8284776 -1.5155559 -0.5560194 -0.035281688 -0.92896056 -6.1615524 2.8725975 -5.393723 -5.6519485 -6.910296 -2.988913 -3.4237866 3.2607033 1.0761355 3.9039955 0.78992355 -2.5692844 1.200289 -3.4812124 0.3765891 2.8147397 6.485608 -0.99919736 -1.3419384 2.9187462 -0.31139326 2.380719 -5.2025385 -1.9582773 1.7367433 1.9785451 -1.3672377 -0.17073537 1.742207 0.31778878 -1.9921029 4.546259 5.212082 -1.5481428 2.2737052 0.98427165 3.2196856 0.5844777 1.3817861 2.1176686 -2.162764 1.0088811 1.372296 -2.4723845 -0.3401972 4.249034 -2.2938833 0.19883466 1.9862844 1.4622537 1.4061449 -3.053031 -0.43656614 2.3498254 -2.2306423 -0.815994 0.74794215 -1.9479167 -3.361297 2.6094246 -0.2310394 2.5290809 -4.1344075 -3.0717092 -0.58185303 1.7995392 1.9013479 -3.3554628 3.128477 1.1476867 1.5337176 0.3223309 0.95285696 0.7978217 -1.2860452 0.6413967 -3.7995117 0.89100754 0.11529459 -0.3131259 -1.5079212 -2.2202892 2.3408315 -0.3784838 -5.1508656 -1.0704483 2.5341568 0.79808426 -0.9773101 -1.6555632 -1.3660964 2.2685685 -1.3175315 -1.2371993 1.3679793 0.8236211 5.9258804 -3.326432 -0.094511926 0.5644948 5.8261433 1.8873941 2.6926575 0.6184832 -4.725155 -2.4458482 2.5399086 -6.615953 6.1185136 4.2615952 -2.3392117 1.6504909 2.5543232 1.4473362 -6.070222 3.47613 6.236553 1.0838236 3.6947231 0.2134356 5.4158535 2.3922184 -1.2153822 -0.8996554 1.9476869 4.384947 4.4734974 -1.1939071 -0.6450792 5.334529 -2.6583664 0.8760208 0.4083719 2.584335 -5.12089 -0.72666967 2.1929545 -0.18524444 6.318022 2.357221 3.6285787 -1.4525083 -7.0266495 1.2335864 -3.0626793 -3.0011716 -1.3490632 -4.552292 7.1819715 2.406225 -3.9849176 0.5622933 -0.45264894 2.9378064 1.8371875 -1.1135843 -1.2711844 -0.7890616 3.943632 4.6512403 -1.1398892 -1.8372145 0.3115984 2.4179325 -4.398056 0.70891285 1.7855 -1.7037413 0.7983534 -2.2632651 2.9226933 1.6190923 3.7637143 4.9120255 0.87911654 -1.4437523 -3.0647333 3.0783641 0.64795214 0.9902006 2.1687717 1.3063105 -0.95228726 -0.22836119 2.2329702 4.5342016 2.5730016 -0.033003233 1.4594864 -0.44043005 0.4217294 3.4223857 0.7949595 -2.331524 -2.395962 -1.3983115 -0.21531156 2.6034102 -0.840841 -2.509027 0.77226675 -1.0045887 1.2374566 -0.9365882 -1.53963 2.7765322 -3.2349682 -3.1963315 -3.4535408 -1.3634074 -2.3380852 2.7038693 -0.052132815 0.22540012 0.25083473 1.6451076 1.6042383 -0.2383432 3.7547572 0.0565684 -1.059486 -0.83845824 -0.2586132 -2.4828303 -2.7593865 -0.100587025 2.5793297 -1.4335446 -0.62765247 1.3927829 -3.1566653 -0.82479304 4.696382 2.2457757 -1.7128192 3.5182793 0.82896006 3.0316746 2.839502 -6.2725425 -0.6033076 0.90643054 -2.2618883 -1.2112176 0.90674317 -0.58110553 -0.9527138 -0.46689728 2.1097007 -0.58268476 6.691554 0.63421994 -1.6337101 -0.048421994 0.8871576 1.4904892 6.7270713 0.8527216 1.6368626 -2.3889682 -2.5361593 -1.6995256 -2.5308144 -2.5720887 -1.9349606 0.013736079 3.0693657 -3.557393 -4.0781174 -1.8614651 4.424362 0.39238143 4.041648 -1.1202505 6.518518 -2.427804 -0.4307422 -6.218914 0.013823181 -2.3402221 2.5485325 2.8979325	L-dihydroanticapsin zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-dihydroanticapsin; major species at pH 7.3. It is a tautomer of a L-dihydroanticapsin.
122198275	-3.6899865 6.65477 -2.91516 -6.67236 -1.8628775 -8.169523 -0.8939253 6.882756 -11.116538 14.115025 5.8562202 -15.7288065 3.5620713 -5.0942125 -0.6240667 -9.779428 2.5566483 0.7767868 -18.151106 -0.20432116 -8.399409 -12.21143 -7.58706 -21.038067 -6.844639 14.026655 5.6279263 19.255028 -7.097756 -16.431536 -3.5563715 -3.8815525 -0.17498802 12.305333 13.324979 5.4863834 -10.553758 15.8719425 1.1374633 9.033273 1.1659416 -7.191164 -5.169819 -7.3032947 -14.729309 5.250798 -3.122882 5.688653 -2.2763531 10.210365 7.097313 -3.0538318 7.2425528 11.704968 7.757362 -2.7134366 2.5912857 -2.003459 -0.7196376 -8.08367 -4.319098 -5.2595215 8.142313 15.893951 -5.9084907 3.7208786 7.74326 1.8979565 6.142693 -2.8057454 4.984763 9.093594 -19.148458 1.5526972 -6.009964 -6.800235 -9.120466 8.745847 10.911875 3.2671506 -8.900751 -6.6941085 -4.2905025 10.309549 8.014889 -0.38074505 4.802299 6.692557 16.065117 -3.6388934 0.68659836 6.872032 5.1979227 4.541775 -7.421789 2.3344266 5.0575314 -4.7267146 4.946399 2.7235317 5.7837653 -1.7526284 -13.112149 -5.8080626 -1.3713462 3.632307 0.5706511 -0.07622516 3.4333286 18.74361 -10.35986 -0.16594148 -21.840515 -5.112147 2.1166728 -3.8172195 0.4188155 9.408931 3.119858 20.176275 12.880304 2.3725932 -7.4225316 -3.251249 6.973394 -24.750849 23.593626 12.707746 -0.14322856 16.402607 20.923439 -11.7529545 -17.1058 16.148212 18.679266 1.0194902 2.6633577 1.0545676 28.6559 7.7477894 -13.595396 -0.10518666 0.2737135 13.760949 14.692907 -24.785072 -6.005005 12.307342 -13.919631 2.9396613 0.2263445 -2.0471044 -19.494 6.6933546 -1.4446409 -3.9713662 19.59233 12.206105 23.539585 -10.536013 -21.258564 4.9515715 -13.082088 -11.949141 9.021931 -4.170084 16.19056 20.688581 -12.660605 4.584086 2.4883633 13.832365 3.31161 4.8560734 -4.8058105 -10.320218 20.93025 18.394617 -18.911686 -13.916161 3.85971 -3.2093828 -16.754034 -1.3324223 11.920594 0.6478008 -8.042779 9.786524 6.0752335 3.5743701 11.206776 21.278996 5.3655734 -0.11438775 -1.2643577 5.100657 11.954605 7.423443 3.324955 3.8396223 -8.273241 -8.10865 8.383821 14.150622 0.16202053 -9.538129 6.577415 0.83267677 -0.19858214 4.4579434 -1.7091595 8.600137 11.503454 -12.705135 13.87563 -0.16770488 -8.486261 -0.56785625 10.528968 -1.8418013 0.5772729 4.4041066 -12.761796 10.250277 -27.288357 0.11415701 -2.626921 6.197698 -4.655811 3.228819 2.680894 6.92287 -11.993311 -8.562304 3.1048183 5.973205 9.621342 -5.8869076 -4.663942 -4.2234483 2.0300512 3.3546124 -1.6598289 -4.0452394 -0.44291642 -4.100888 3.3487434 -1.5112463 -7.4419365 8.285914 15.927065 -0.6638878 -3.0147252 10.562011 -2.5985985 -2.3038142 13.031836 -14.775677 -5.112199 -5.5683484 2.1520128 -17.954847 -4.3744926 -2.2880063 5.0571866 8.611579 10.501842 0.76290464 13.342855 -3.9469843 -9.216757 -2.2562048 9.699567 6.2424254 10.391582 7.2666817 -5.4202485 -4.039097 3.4772434 -7.5797544 -19.493114 0.61083764 -7.069252 -4.776264 14.678365 -4.287669 2.4155319 -0.49417233 15.319735 7.990415 12.393395 -1.5512835 11.6356735 -0.57661784 1.9882103 -16.196163 11.060006 5.1540904 13.354038 7.2252398	Desferricoprogen B is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a homoallylic alcohol, a hydroxamic acid, a member of 2,5-diketopiperazines, a carboxylic ester, a primary alcohol and a primary amino compound. It is a conjugate acid of a desferricoprogen B(3-).
50986201	2.16615 11.256277 -5.681341 -5.6634054 -6.4638324 -17.535973 -3.2162037 0.43040568 7.5585766 7.2413616 10.821636 -10.095527 -7.4527245 23.213308 7.6346016 -0.27693546 17.594416 -1.5797646 -34.309673 15.697856 -7.699068 -19.788237 -9.407582 -4.2776113 -7.3085885 -0.2436892 -3.5067687 21.591906 0.7886109 -11.080497 4.6244597 -3.9795327 0.2599262 16.246826 21.6563 0.5037722 -7.849079 16.05517 -4.849681 -7.1372023 -12.7079115 6.4503527 2.6281595 -11.82081 0.31321183 -6.500717 6.360641 -2.5733602 2.4770253 21.737156 13.977368 -11.306417 13.462084 4.611976 9.505224 7.749245 -12.676461 3.5939403 -12.800262 -1.9574878 0.58577734 -4.7294765 -6.3736987 19.995962 -6.5686936 -4.2770276 6.811534 11.985937 0.112370476 1.1058791 -1.720522 1.7078981 -14.405667 3.8737426 0.9356769 -11.695331 -23.223902 23.047619 13.995628 18.228075 -13.435316 -7.805773 -2.0849824 9.878347 3.8351834 -9.190973 7.0789976 -9.12596 21.841599 -10.662628 -1.4584022 0.50161463 -4.896003 1.5626152 -7.456984 6.1282396 4.946485 2.5967264 2.9419901 -6.360184 10.352823 -17.406204 -21.41461 -1.9473339 17.455235 7.690671 -4.652196 -13.312689 -6.7058697 9.947067 -14.284541 -0.47714472 1.2270468 -2.5666034 23.174221 -10.143241 0.9895588 0.4009957 12.358804 11.18772 11.148792 4.944464 -15.89483 -3.2874734 18.154495 -29.31206 24.310251 7.457077 -13.262423 11.596449 7.1203747 -0.051425952 -27.61477 16.991974 29.700058 11.815809 9.551991 -0.8605667 14.266003 24.584866 -11.417483 -3.7483046 -7.368202 4.2392797 19.472878 -6.3102517 -10.818114 17.059 -19.201744 3.2501233 11.40396 1.8905135 -28.045027 5.305891 -4.3318596 2.544519 23.026562 9.582041 9.761601 -14.349896 -18.782701 2.2944174 -14.246943 -1.0545998 5.1479616 -7.904063 34.180378 16.27056 -18.364326 -8.162522 6.120183 14.724626 9.153114 -2.2951603 -5.691835 -4.413851 11.532347 11.689094 -3.9160838 5.2837234 -6.9498405 2.6272752 -15.815691 -3.6009634 2.348867 -10.501177 -9.735892 3.913174 5.0506887 0.465755 5.034933 9.1167755 3.097435 4.9691257 -4.21079 -0.03225638 8.157936 -4.6585865 0.6748379 8.200336 4.471477 -10.19204 8.218562 17.7598 9.834653 2.935247 -1.3667711 -1.1444684 3.471415 9.280344 0.3846274 4.7750707 -5.129703 -7.828604 0.1018486 8.100052 4.0051956 3.8056657 -2.0483975 -3.442832 1.2503698 -11.867298 -0.808395 7.719861 -11.419386 -12.59132 -4.8160787 -3.6574492 5.786427 -2.7905717 9.7932 8.192517 8.3616495 -1.8517513 -4.6328864 4.1258535 5.885731 -3.917575 -10.7870655 -12.414987 -4.6026745 -9.59512 -8.379207 0.32171866 1.9442117 -5.3811216 6.429876 -2.7310984 -3.512384 -8.801023 7.814963 7.3786187 -1.292647 7.0232725 4.7100353 6.9346313 7.2587576 -19.021572 1.5693285 -0.5701996 -8.638765 -8.077414 -11.011648 -3.566315 -5.2881913 -3.094996 5.22554 3.1034267 12.216071 3.4505253 6.041803 -8.866793 2.3123424 12.332666 21.554697 1.3233782 4.0212636 -0.7032004 3.8383956 -2.9836345 -18.1765 -15.863172 -7.0390983 13.132824 9.727755 -17.059826 -4.992159 -6.841896 20.216501 4.593173 -1.0538536 -8.091249 27.785643 -4.4627194 2.3262436 -22.384941 4.1634707 -4.9037714 6.54445 14.328841	Aclacinomycin A(1+) is an anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin A and an aclacinomycin A zwitterion.
11833620	1.6277637 0.67512774 -0.08245556 -3.8213162 -1.7901477 -3.5295963 -4.884873 3.1163006 -2.5319643 3.832053 5.0271926 -4.0068088 -0.305745 9.24788 2.1784148 -0.8102713 7.1184664 1.020771 -9.310711 3.664084 -7.2112103 -3.39047 -3.0706036 -7.316736 -3.5664344 -1.3176427 -0.34021047 10.22106 -4.3908725 -3.6067116 2.2351933 -0.54143435 1.0817407 5.4755955 5.168411 2.9364576 4.214736 2.2716157 -4.10106 0.09844591 -2.470429 0.5374745 3.3520367 -3.7730927 -2.217373 -2.5158327 6.7361126 -2.5739083 1.3929418 5.79271 4.585261 -0.73772025 4.8902755 -0.68847454 0.6881513 1.8834915 -0.95470124 -1.5573506 -3.2900717 -0.19216989 0.6176168 -4.173513 1.7259471 7.793136 -0.7990243 -0.19863293 1.0992786 0.71744096 0.90677357 0.089638956 -2.32286 2.0617137 -5.120135 2.9510894 -0.16861692 -0.5653376 -3.8201053 6.065645 5.3767595 4.7929025 -3.885147 1.0594151 3.095245 3.9253652 1.3281108 -3.8054914 5.316867 -1.1271001 9.621589 -3.8270602 -1.8735375 -2.3848464 -0.15360723 1.0139915 -0.51001686 4.4739423 -1.4793338 3.6115236 -0.6493638 1.9002147 0.75716144 -2.4148862 -2.2730868 -0.5786726 2.7899969 2.1029317 -2.0073636 -0.7721831 -0.4619623 6.0944057 -4.5746965 -4.119055 -5.649347 -3.7153203 4.54513 -4.5831537 2.015252 2.4857585 3.3142452 5.824852 0.5908196 1.5712063 -2.6091495 0.57160413 3.7567496 -8.975093 7.766291 6.351414 -0.596877 4.965413 5.357201 -1.4079082 -10.227944 5.334152 5.978485 1.6197819 -0.5094751 1.696816 5.476356 3.9082782 -5.380349 -1.523679 1.028104 3.2666657 7.7404695 -7.7550144 -3.2417302 6.976055 -8.143944 2.332046 3.610746 -3.9644592 -8.928674 4.0946674 -2.0743444 -1.914805 2.1636267 3.637912 4.972403 -5.054907 -2.8965793 0.40739584 -6.7354126 -4.9969497 0.22792444 -0.95556235 10.754001 6.894102 -3.4104767 -2.3167493 2.2866127 5.483802 2.0305185 0.26608256 -0.12809578 -4.829182 4.841341 4.671557 -6.6367016 -1.3809531 4.9768467 -1.4179897 -3.458441 0.92712104 3.6850224 -1.822003 -2.9846578 2.9976935 -1.0974807 1.8113562 5.8136487 0.77779186 -0.65205926 -2.4472957 1.4621131 0.20914154 -1.8533874 -2.9886117 1.1314659 2.2963064 1.556281 -4.816493 1.4126945 3.148527 -1.4354212 2.2028356 -0.45607403 -2.1581917 2.9610121 1.6890123 2.1387103 1.5550594 -0.090491384 1.2914904 0.26626873 3.7516987 -0.28251696 2.2366583 -0.8490771 -0.66788185 2.7810867 -7.0001664 -4.2074885 -2.0790422 -7.799684 -1.432034 -0.00023137406 -1.7182945 1.2880613 0.68353134 0.5700294 4.4963794 2.4733536 -1.4633695 0.10488428 -0.05895523 1.8241651 1.8464057 -0.4072517 -2.044209 0.18179037 -2.1579528 -0.76778615 -1.7965649 1.1098592 1.1708401 2.8403778 0.27849585 -5.2257266 -0.28183156 3.812679 7.2509203 5.309008 2.1506681 -4.0306144 -0.030066848 2.6511586 -5.1247754 -0.5556655 -1.710005 -2.7954612 2.8281682 -5.723465 -1.3033888 -4.4260225 -0.40576893 0.46174768 -0.37799388 4.607625 4.2718987 1.3113256 -4.7656765 -0.88099515 3.1520908 9.370107 -5.0962086 -1.0642442 2.8167849 -2.4474049 0.055126354 -8.371473 -4.2278757 -5.49703 5.271524 3.381129 -2.4949858 -2.1063523 -2.5224776 6.8725586 2.7678335 2.992342 0.58385396 9.806961 -5.9405665 -1.0729114 -8.042222 -0.45227587 2.234521 -1.1929884 2.106557	(S)-fenpropimorph is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has S configuration. It is an enantiomer of a (R)-fenpropimorph.
6451139	1.5441608 7.059511 -1.7124528 -6.283665 2.4264133 0.15628433 -8.008218 5.2093782 -1.8622411 2.3205676 7.2389197 -8.511193 1.9394007 11.025585 3.683474 -4.1475677 4.0544915 0.7275637 -13.386762 3.7819388 -6.3703613 -3.5565724 -2.5592186 -8.926586 -3.8700166 1.9834007 -0.11097415 11.1728 -4.0759506 -5.152916 1.4024528 -0.45226318 3.227806 7.206622 4.2781224 6.7151737 1.3026564 8.406394 0.10061454 -2.179462 -2.982301 -2.290641 -0.79536474 -7.8055396 -4.5595727 -2.9256148 6.8917937 -4.0227523 1.9472829 6.8504276 5.995373 -0.9188211 5.2365894 5.932623 1.8400786 -2.4010794 -0.28161898 -5.8290787 -4.523838 -2.830972 -1.1707971 -3.0735297 0.5055314 5.9213305 0.81699824 0.0062453225 -0.15931588 0.93348706 -0.40867782 4.0885544 0.42871138 -0.25454468 -4.444228 -0.54910713 -2.2081275 1.6084402 -3.4762726 7.900868 8.134102 6.8967047 -1.0217166 -3.0421898 2.4571605 2.2653186 -1.3465813 0.06088585 1.4044981 -0.78267 11.702749 -4.9536366 -3.6995316 -1.4376757 3.1676998 -1.3456733 0.5626529 2.6846912 1.7797527 1.0615135 -1.2338554 3.3300297 0.4351827 -3.9517193 -6.513621 -2.3413258 -0.441597 1.9062498 4.1108375 -4.158156 1.7128723 5.650648 -5.626404 -0.9049635 -8.173703 -3.7189746 5.285584 -3.2818615 3.4510825 2.9232888 2.143616 8.74541 7.392383 -1.9019125 -8.347653 -1.4629388 8.350354 -10.765672 11.779817 2.6578312 0.21736903 6.1773415 10.060973 -2.917715 -9.577235 6.844708 10.349113 3.8752363 -1.4947827 -1.2993579 9.467007 8.815588 -3.7334733 -1.4332787 -3.196242 4.917453 7.2126794 -12.214273 -3.5882235 6.9247837 -10.812634 2.3984444 6.458793 -1.4114311 -12.460631 2.0295858 -3.6092887 -0.6659102 7.0309415 5.3718033 5.9533424 -7.5926285 -5.1997056 -0.4871209 -8.059334 -5.8661885 8.252567 -4.338706 8.222813 7.88035 -3.6851935 1.3897653 1.0907369 1.29599 6.508653 -3.480829 1.5798963 -4.105394 6.3741207 1.1364709 -5.3768024 -3.983032 5.592269 0.52582014 -2.9173594 -3.0591552 6.463295 0.9457626 -5.403502 4.512546 0.59267324 1.4432738 7.973739 3.7621577 -3.4532752 -1.9900553 -3.4280722 -3.2830892 -3.9109938 -3.1028485 1.3852102 -1.3814871 -0.25807214 -7.199051 3.158263 4.881789 -1.8767809 1.0638433 -1.8791153 -2.2960918 5.9913836 3.6107194 -5.376392 6.6555824 6.2845383 0.63895917 3.376091 3.0755086 -1.3973396 4.732041 0.8083327 -1.0643702 2.1145728 -7.7204747 -8.956106 0.91250366 -11.117961 -0.6672334 6.7797017 -6.394304 3.2086573 -5.2056947 0.61903036 7.6546736 0.4528816 -7.061902 0.71182233 3.427964 4.8952374 0.16962221 2.21963 2.3050475 3.2751992 -4.6383305 -0.3454646 -1.4803656 1.0202022 -0.8624929 6.974747 -0.41562384 -3.062459 2.2063847 2.2546537 3.04186 7.936352 -3.427946 -5.2826147 -2.2172341 5.1052523 -7.309259 -0.14229894 -8.683201 0.21563512 -3.6962085 -5.1389084 3.2453747 -1.7592657 1.3168657 -1.4442893 0.78384334 1.1577443 3.0537806 1.4111223 -1.5025781 6.2623177 5.080037 11.469553 -5.1860385 2.1858964 1.8464549 2.374487 -1.2709157 -6.4381523 -6.410966 -5.3873057 3.768516 6.3989525 -1.6163521 4.4858236 -2.1574101 4.8140244 -3.4987936 3.4911997 5.207423 5.830538 -4.4845486 5.260366 -5.209585 2.058666 4.659303 -1.9664652 3.9326148	Pyrimidifen is a pyrimidinamine insecticide, a pyrimidinamine acaricide and an aminopyrimidine. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor.
5280489	15.610696 11.050128 0.73181117 -12.016344 -11.093385 -6.3798676 -16.297747 1.2195048 -12.389823 15.047235 29.176384 -12.506871 13.816666 17.711334 9.456178 -11.362831 18.357716 -0.6896094 -18.625748 6.17225 -0.5758542 -12.47214 -8.0545025 -10.105112 -15.066035 1.8856575 13.35542 30.658432 -5.016692 -16.697168 -1.6289772 3.7244987 -5.066223 7.50152 24.815346 7.3886223 7.629903 -0.66721183 2.7724876 1.3603666 2.5474062 0.6495244 10.766419 -8.788846 0.109187394 7.612294 0.5793186 -6.136299 -0.97615 -4.793308 14.19339 -0.9444388 -1.3390977 4.5382 -1.3031896 4.9475155 -5.963002 6.250548 1.999706 -3.926365 10.19885 -2.0203373 -5.999543 14.0379505 -3.8808048 4.51362 3.9064493 5.5556192 7.475561 -14.567082 11.439399 -1.3867607 -19.273376 -5.753064 -3.5622888 -4.7038655 -12.666735 16.755657 12.088502 11.324638 -6.8519917 -0.9879029 -0.7675497 18.655325 1.4737444 -4.132765 -10.612709 -12.141177 17.366224 -7.3297825 2.3050992 -1.3030249 7.356245 4.987425 -2.5724013 6.4838123 0.06431913 0.5041493 -9.0463505 1.2210697 8.468142 -16.589008 -9.351397 -0.5152449 -0.979403 10.101142 -6.0077806 -7.3995633 3.323399 5.656425 -5.7393785 7.3023143 -15.428129 -14.766344 4.1645503 -9.585788 -7.2280707 8.407537 8.070681 19.589756 10.871966 -1.7458718 14.954647 -0.012423232 12.369418 -22.622416 14.866432 6.318441 -3.5907996 13.209061 2.5110838 -2.2688441 -19.59909 5.720605 11.923197 -1.3476162 0.22536431 -1.8887284 22.239943 18.233742 -2.8199692 0.99041057 1.635002 8.651833 6.7458596 -28.412905 -14.144745 10.407063 -5.7424235 -7.939699 -13.223003 -2.8266776 -16.29595 8.651859 11.409464 -11.480186 -5.777152 11.28408 15.81992 -10.689496 -9.638577 12.595524 -1.0131559 -8.549496 1.6886563 4.079605 4.010542 17.403313 -7.538444 -2.4638684 -0.87633973 18.490215 -3.1262126 9.524175 -8.903618 0.86629725 6.3082895 8.993525 -2.6682732 1.0551909 3.5213032 -0.12830669 -16.051289 -3.595226 0.7776333 -1.0300493 -17.271854 4.661347 -6.1890187 0.4604193 9.62892 12.666378 10.178713 -8.954015 12.153949 8.273987 16.909023 -10.336752 9.892028 7.8731565 11.044227 5.071617 2.2281513 6.9818087 -4.0501637 -1.4451249 8.20205 -10.949687 10.35032 -3.4736261 -1.4473553 6.9790697 7.424711 -4.840106 10.714785 -5.6551948 5.428828 -9.543903 1.7230656 4.4118967 7.064169 6.7638664 -12.691882 -0.16833863 -7.5779104 4.4702616 -0.42325282 0.63811904 3.011466 8.661493 -0.08758165 7.447921 4.8306565 -10.040566 2.6495178 -5.92673 -4.121064 -10.119144 -6.9231653 -18.72387 -8.2363615 0.46711206 -5.0242205 -4.6227865 -7.3910294 9.068553 -3.721034 6.6632156 -7.808503 5.706717 2.6372335 6.223534 2.310531 0.36272925 -0.15370288 -2.1897483 10.18107 0.57895744 -2.1880686 -9.509504 -4.4335747 -5.1779785 -14.145848 -1.2280381 -11.009717 8.1838 12.279258 3.16785 8.555207 -1.9207388 -4.2135286 -6.713389 1.126182 11.739211 -7.6699476 2.3646996 -0.73904264 13.294905 2.604523 -5.6094794 -21.13892 14.118242 -5.808277 1.2415419 1.6592704 1.3883741 -5.7842655 2.5194044 10.07566 13.514192 5.999259 5.718315 4.4069424 5.119933 -6.8676076 -9.521435 -0.47223836 5.05748 2.6673777 6.177921	Beta-carotene is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a biological pigment, a provitamin A, a plant metabolite, a human metabolite, a mouse metabolite, a cofactor and an antioxidant. It is a cyclic carotene and a carotenoid beta-end group.
10103419	1.8709509 2.661581 -0.65806127 -0.9783461 -2.4015148 -3.33046 -1.6782044 -1.7060374 -0.060144916 1.1911871 1.1316875 -1.2939138 -0.58050394 2.54402 -0.74638116 2.0337188 4.199704 -0.0124038905 -3.161592 3.917655 -2.0864747 -1.0877697 -0.8794869 -2.6718135 -2.9466941 -0.0880294 0.47554892 3.7556345 -0.24594036 -0.17348614 0.35235184 1.0694255 1.1737691 3.708041 3.4902782 -0.1591188 -1.692018 1.0300634 0.3240644 0.6059742 -1.8944331 1.4766595 0.9928265 0.22855745 0.25093186 -1.5774786 0.23272601 -0.4524759 -0.12524454 2.4415183 2.0840824 -1.4471463 1.4563941 0.39261875 1.4521878 1.9371943 0.50973445 0.7437937 -2.1344295 -0.8940265 0.4758095 -1.0706562 -0.9414693 4.1437855 -1.7210715 -1.2106963 -0.0056183115 2.7503161 0.9564851 -1.1819851 -0.5582639 4.152731 -2.7899454 -0.83359545 0.77116805 -3.0851536 -3.8147364 3.5854545 2.1262834 2.2298381 -2.242817 -2.753762 -1.0780177 3.373414 2.607121 -2.9449644 0.42826018 -1.3694575 5.109967 -2.2365968 0.51826876 -0.053655356 -1.1869749 2.775578 -1.9638189 2.029337 -0.3800788 -1.066887 -0.3579784 -1.5708977 1.9761524 -3.597179 -3.8057678 -1.8352615 4.1334705 0.6904533 -2.47975 -2.7784379 -2.482669 4.438229 -2.1308594 -0.8253608 0.7851489 0.7381728 3.27911 -3.5145266 0.14634845 0.65618825 2.4633873 0.8046283 1.0689876 0.09793434 -3.2108278 -1.5932395 3.557157 -4.790658 5.6548533 1.1326414 -1.2120748 3.189639 2.0265687 0.8352702 -5.1204047 4.1733527 4.8351355 0.9203276 2.52993 1.3412519 3.2221797 4.0329933 -2.0082428 -1.013579 -0.008130044 2.3398175 2.8290586 -1.2588626 -2.7467015 3.954332 -2.016812 1.6336502 -0.099227816 1.3116659 -2.9838696 0.326954 -0.04898318 -0.6937337 4.0721993 1.7173909 3.17035 -3.0052001 -5.062657 -0.39959472 -3.5302556 -0.8644077 -1.9421897 -2.9604301 5.8099027 2.5325775 -2.941371 -0.75450283 -1.0127215 1.4239385 1.5403696 0.27060133 0.42777875 -0.6373769 0.939323 4.4257755 -0.275836 1.2837858 0.14877234 0.73044556 -2.1123254 0.8909187 2.3237686 -2.0882888 -0.8390708 -0.62114584 1.1071593 1.0252998 3.2524593 2.2816703 3.1320248 -2.5054986 -1.4034762 1.5280054 2.9538336 -0.30862254 0.5560072 1.0985581 1.2882996 0.13331257 2.1094408 2.7997012 1.2488794 1.7371066 0.6271563 1.185028 -0.089205824 3.2684078 1.1717887 0.18302083 -0.80926096 -0.737331 2.5926735 2.124106 -0.51384854 -1.8786998 -0.945282 0.30397728 2.7968893 -1.8817198 -0.7463039 0.5058689 -1.8331774 -2.5738282 -0.83251804 0.052428693 -1.3555652 0.4335692 0.31499723 0.3412751 0.14995235 -0.15959574 0.16129684 2.2990754 1.36785 0.8461578 -0.735276 -1.2858588 -0.3124216 -1.9593852 -2.014824 0.5852432 -1.9238627 -1.4262806 1.1858754 1.149346 -0.88706464 -0.99608505 2.0565698 0.31194204 -0.6940127 0.3918614 0.24002352 3.0769718 2.312969 -4.1901946 0.45935678 0.28831965 -3.492413 -0.78453976 -1.9933797 0.43727055 -2.7582395 -1.6569874 0.061606765 -0.25006902 2.7509758 0.22044349 -0.9504813 -0.23602578 0.41085804 2.0182152 2.9446 -0.6371623 -0.721495 -2.4858148 -1.4092839 -1.543271 -4.068713 -1.653973 -1.8650224 0.11969316 0.89376146 -3.5495358 -1.355302 -1.1045992 2.860148 -0.6280309 1.1475234 -2.5027468 5.5046387 -0.7386227 -0.54588944 -4.2307897 0.8288969 -1.7873304 1.3710091 2.7148411	Methyl 4-hydroxypiperidine-2-carboxylate is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
11151593	0.014934078 1.740777 -2.2796106 -2.1858819 -1.6624918 -6.3831577 -4.911353 2.9192293 1.9805117 1.4527626 8.907887 -9.673479 -1.2394345 13.861013 8.041983 -1.0035328 10.246125 -0.1114004 -12.344474 3.9822853 -3.8065577 -8.977789 -1.3968296 -3.6533911 1.6214432 -0.13256763 -1.3576186 10.052023 -2.3611054 -3.6784844 0.20441608 -1.4886105 4.2507524 4.7520247 3.6690922 2.5712523 0.6920725 2.6600208 1.0753415 -3.2543902 -1.6872663 1.1500096 1.6354611 -9.447988 3.3277197 -1.3761564 7.2106786 -3.5787735 2.9835541 8.039962 5.4340687 -2.2089396 2.9117205 4.8059115 -2.0863 5.569474 -7.6171365 -2.9518068 -2.4379296 -1.435877 -0.8088311 -4.0780926 -2.5827925 3.7091985 -1.2923334 -2.7891273 2.766194 4.547948 -1.025624 4.1173644 2.3020742 -3.2590997 -1.9100474 -0.6675844 -0.738464 -6.2505293 -5.6632724 12.863678 9.411841 7.65191 1.1310499 -4.2113276 -0.7316983 2.8517227 1.8746185 -2.295316 -0.98049283 -4.286919 11.460945 -5.0694304 0.9582457 -6.179574 -2.521579 -1.0775754 1.7244716 2.977314 1.2065603 1.8579575 -5.36843 -0.22075272 -0.03325954 -11.597288 -8.233037 -0.33768296 6.1878633 3.5146666 -0.9337367 -5.430962 1.7346572 -1.1579565 -6.2668843 1.494498 -0.37241623 -0.3895432 8.562424 -5.109923 0.007353559 -4.0628295 4.396039 10.539567 4.950102 1.9104888 -4.899233 -3.3074868 8.958329 -8.0227 6.943664 4.5541167 -5.932753 4.8475146 1.7961895 1.5870146 -9.1126175 0.91865116 12.312867 6.6955247 -1.0183463 -2.1955984 4.7716017 10.250454 -4.279199 -3.5827186 -1.9491482 7.007328 7.9075265 -5.7278824 -2.776567 1.2777307 -6.1349144 -1.6134818 4.572753 -2.900798 -14.819772 3.1735544 -3.6060648 1.1766167 5.8743606 2.0352426 0.1918233 -8.091898 -2.639228 1.327974 -1.6288995 -5.3961086 6.3865447 -2.227683 10.878023 5.129591 -3.161614 -5.8822618 -0.33617827 5.134761 5.167573 -2.652887 -0.8896005 -0.2819769 1.6818483 1.8603102 -2.7915883 5.174079 2.4650888 -1.7022858 -10.495917 -3.8152082 3.9379196 -2.42703 -6.929186 4.5055304 0.3844806 2.7606673 5.911742 0.4211933 0.7505224 0.2521101 -5.52939 -1.4853517 5.122389 -3.3725896 -2.4155998 -1.8333402 2.6337633 -6.137726 2.6400738 5.073445 -1.5684094 -0.15658653 0.40656242 -3.6389246 3.6318076 2.1964383 -3.0327399 5.123154 -1.4630158 -2.8409772 4.557998 0.8771296 0.65146637 3.471401 -2.6281142 -1.9254014 2.9481847 -8.081079 -5.6196074 -3.1542587 -4.110057 -3.942357 7.0891175 -3.3818629 3.171948 -4.3093395 4.934258 8.181299 3.990121 -2.4205933 -3.5069695 -0.18793537 -1.2315298 1.6205723 -1.3165141 -6.109672 0.36979857 -6.323578 -7.299718 0.73486024 0.3651533 -2.0526087 3.6628058 1.6267112 -3.2632163 -0.32348445 1.6661768 6.3026657 3.3311582 0.61558235 -3.5708542 0.48033822 3.9710512 -5.855337 2.5128028 -7.706578 -1.3366091 -4.9668965 -5.4244437 4.799597 -9.164744 -0.93636554 0.08398001 -0.09390092 2.5758603 4.787106 5.6498976 -4.4984765 -0.9469964 13.914469 9.101547 -1.8428015 4.1916285 6.5400324 0.09216761 -3.7461886 -12.1262665 -6.0831995 -5.2434916 6.1273046 4.9105988 -6.3294797 -1.0133096 0.91219896 10.005877 3.86656 1.9794621 0.4637977 8.8303585 -0.636608 0.50107396 -6.572137 3.2614827 -3.4603095 3.0030394 4.0996785	Hyperxanthone E is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one substituted by hydroxy groups at positions 5, 9 and 11 and geminal methyl groups at position 3. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a pyranoxanthene, a polyphenol and a cyclic ketone.
11711114	0.35867122 8.473128 -5.3621626 -5.4780087 2.2686927 -3.4794648 -12.346615 3.4498677 -3.4784687 4.0192447 10.295702 -8.253529 4.949819 10.370275 4.1527176 -4.696608 6.7046027 1.816985 -16.04067 6.1700583 -2.2347255 -1.6278205 -1.7534715 -7.6327076 -2.4883451 0.0017203838 0.7371285 10.00179 -3.495114 -9.474059 2.3357701 1.0387478 3.9607992 7.9638724 4.4107914 5.581284 4.9400067 4.749372 3.2572951 -4.2562504 -0.8340254 2.6916587 0.88424295 -7.6012483 -3.0479407 -3.79167 10.817849 -6.0858293 -0.77651143 3.3946488 9.709796 1.3961236 4.2590203 6.24901 -3.12361 -1.7960693 -2.3703198 -3.573889 -4.4204955 -2.6829064 -0.25697422 0.5519284 0.34103075 2.8471344 -2.7818093 2.6113074 0.23522985 1.4606673 -2.3523004 3.167045 3.1257806 3.0431511 -6.532294 -1.4135791 -8.095163 3.232637 -6.9433055 5.3699574 11.566984 11.883547 2.3866138 -3.0194764 1.6817654 7.088278 -5.144314 -1.9030303 -0.006398022 -3.6030216 10.164895 -3.8021123 -5.735159 -10.103831 -1.8809259 1.5699421 3.1270978 1.9894513 3.3612993 -0.52479154 -7.5769877 4.7922883 -0.10228586 -6.1345 -6.116486 -0.51946855 1.9147892 1.9736297 2.2629259 -5.66638 1.4064951 5.402612 -6.4133687 -2.297541 -4.7992167 -7.5506406 7.4777694 -4.9616857 4.8023744 5.975412 0.8357051 9.499452 5.3578124 -6.725016 -3.5562499 -2.5412617 12.564144 -7.9582734 11.957694 4.6358967 -1.263842 5.196129 6.1378794 -1.3750854 -10.324838 1.9110693 9.181133 1.6975447 -3.283972 -7.847307 4.5758147 10.024185 -1.275467 -1.2036401 2.3967085 3.2948585 9.441306 -10.975798 -8.556413 5.719554 -12.5033865 0.051461764 9.049866 -5.8009315 -12.268242 4.2062654 -0.6349237 -2.1459885 1.1022606 2.5694826 -0.74916846 -7.518371 0.99625206 -1.9344113 -6.9882054 -0.87906104 8.426974 -5.3330154 9.840681 7.3334494 -0.8841808 -5.4312434 -3.399122 -2.6516435 10.334519 -5.691508 4.9430137 -5.8547215 6.1048493 -1.7545631 -6.9513083 0.46161625 8.199603 -0.18617122 -0.84929156 -2.730888 4.9523835 1.8445684 -9.331588 3.3873317 -2.1567738 -0.16888356 13.454497 -2.9325747 -4.1880026 -3.6302233 -3.7236683 -3.377697 -0.4871749 -2.2831445 4.639061 -2.9145248 5.9863353 -10.081612 2.5008352 1.2658607 -1.0370826 2.2941787 -2.006002 -4.5195556 10.124496 1.7240832 -3.517308 14.962141 5.53822 4.9992104 7.928594 4.8665614 -2.2893934 8.614916 -0.57696915 -1.6013894 5.424148 -12.23967 -10.9852085 -4.6388993 -6.9945006 3.8149717 8.969948 -7.499363 4.3264985 -2.091368 -1.4555128 15.295273 1.3011379 -5.46686 -4.4287705 1.752157 -3.7570026 2.0654297 2.5664108 -0.8871485 4.3084683 -10.107865 -3.3923397 -1.1373141 -1.7250258 -0.97898674 6.0603986 -0.5961474 -6.9340997 5.052926 0.32599366 8.0610285 12.553317 0.0041954666 -6.611374 -0.14918095 6.5441737 -6.05357 2.2465553 -10.082551 -2.6730363 -1.9579798 -8.296604 3.6070142 -8.411614 0.081624195 1.7938083 3.25972 1.1260931 3.2118905 2.851595 -1.5892864 2.8636668 12.628676 13.658618 -9.088315 6.1295385 12.101675 2.468851 0.025842873 -11.198875 -10.213715 -7.837907 9.3298235 5.6695166 -2.4352117 2.730768 -2.165812 4.5816097 -1.4192884 2.5425744 2.4874802 8.979866 -4.099394 1.2614098 -7.79689 0.38974303 6.136786 0.66719264 4.345332	Rilpivirine hydrochloride is a hydrochloride obtained by reaction of rilpivirine with one equivalent of hydrochloric acid. Used for treatment of HIV. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It contains a rilpivirine(1+).
135956781	2.0684912 15.634481 -8.821478 -5.7497544 -10.43449 -5.2510605 -13.2031975 3.5421376 -1.965448 7.7868724 7.0056634 -12.895001 7.168562 21.96259 4.2814217 -7.451473 8.745777 2.4586377 -16.775663 6.127144 -4.6385455 -10.339746 -7.248763 -9.207692 -7.8051124 4.0269284 -0.17684822 14.57377 -5.7447777 -8.944453 -3.6792176 -2.3695846 1.4610392 12.056175 6.5010443 9.766212 -0.18894851 7.541869 -0.54406166 3.2168112 0.7062458 -3.3784375 4.8506546 -12.108976 -3.3165329 -5.139093 3.5386279 -5.400644 -0.8581693 4.154757 11.752375 -6.228803 7.872866 11.7496 3.1054678 1.8433732 1.502444 -7.9498234 -4.4316254 0.7046742 1.779849 -6.240403 -9.827262 8.344536 -0.17237163 -1.295615 1.8527585 10.782212 -0.9238288 -2.5294561 6.467736 3.000292 -14.198814 -8.06465 -1.348529 -4.9311643 -9.799677 14.568054 15.376091 14.996088 3.4545944 -7.958998 6.261008 9.822385 0.82717437 0.42008775 3.9895918 -0.49067414 11.831906 -11.02077 -8.902508 3.4135444 4.42922 -4.0202575 -6.272341 11.112539 3.7436192 1.9030586 -3.06195 -0.81717175 2.2427003 -19.655724 -16.190376 -5.304877 4.416278 1.2611412 5.3902063 -7.4854317 -0.12805812 4.74991 -5.02108 -0.2931109 -13.473085 -9.06017 8.1629505 -2.1024933 1.6336045 -6.0297894 5.3443246 10.612251 10.183342 -3.1938467 -10.574945 -5.095523 8.168429 -15.347615 14.969278 2.2463384 -0.39330846 8.594026 11.710213 -6.720066 -13.44076 -4.928249 19.542692 6.044327 6.4202223 1.2770035 18.135252 15.826372 -7.3771176 -2.6755905 -7.07875 8.314901 9.332619 -11.498081 -5.5884147 6.2693534 -8.744567 3.578751 3.6862884 -2.4141116 -32.42514 0.83614427 -2.01997 -6.088936 12.635085 10.0941925 4.079649 -12.908024 -4.215152 9.673874 -6.02253 -5.4720626 6.5926347 -6.210559 9.9251995 8.08447 -3.0610483 0.22961138 -3.58392 -0.21325219 6.850007 -2.3671765 2.2339263 -4.2172847 7.2067504 7.54186 3.6657264 8.66903 4.8008504 -1.9269431 -10.878687 -9.51905 4.9351315 -11.133738 -17.624094 14.341654 4.0488844 3.3068373 14.028976 11.283845 -0.95509374 -3.2166545 -6.8693676 0.07416803 8.54859 -5.710626 3.939991 -1.896353 -2.551698 -12.113032 3.5757303 9.118044 -6.038084 2.9633427 2.6952324 -8.727399 9.536774 5.318674 1.0361632 17.969343 10.937786 -1.4680442 12.652516 -2.632249 -1.6043015 1.1097436 0.8660915 1.1905305 5.2893286 -14.85605 -5.7269583 5.055352 -19.152298 -6.7506676 13.677614 -9.16766 2.5494833 -11.307407 3.7355742 10.643597 7.4709315 -16.74846 7.6449747 1.7153554 6.968666 -2.6372306 4.983233 -4.963078 2.5142963 -6.3979726 -10.098982 -0.78276163 -2.0237727 -10.250141 6.5884976 4.5951085 -1.2598523 -1.4616997 11.361351 6.311508 -2.6713185 3.4822798 1.0074198 0.039909348 11.85405 -6.282874 0.16109876 -12.723676 1.0648427 -9.391123 -10.433634 5.0480084 -12.217443 6.8595886 4.153933 -1.2548538 1.5581754 4.1075215 -3.9274268 5.521791 6.6158824 14.426127 4.7086415 -6.6392713 8.302451 10.544808 1.9044046 -10.551944 -14.153006 -6.187392 -5.375039 4.4789376 8.67799 -7.32078 -2.4250398 1.8497303 10.211507 -4.785423 3.282689 4.274011 14.023264 -1.4879763 1.8697851 -10.133897 9.171818 1.3775942 1.9332806 9.14919	13(2)-carboxypyropheophorbide a(2-) is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.
443852	-1.8936315 1.7082653 -2.308712 -2.910817 -1.6847125 -4.315663 -2.7115436 2.3765612 -1.3361037 2.5774145 3.6573443 -4.3321075 1.9187238 4.669293 4.0611067 -1.3083606 2.9071147 -0.37415764 -7.1220717 0.7292875 -1.2376771 -3.9381244 -0.5713069 -5.7726393 0.5614287 -1.8879955 0.6292576 6.5099726 -2.2250504 -2.5537963 -0.6155717 -1.1691906 2.6132407 1.8978052 1.5326178 3.7550077 1.2872015 1.7683794 0.9128459 -0.33490968 0.1206093 1.6027348 0.4822033 -4.764215 -1.5239766 -0.64887834 3.7678003 -0.97850966 -0.33721504 4.703323 4.7197084 -1.1861033 2.8607328 4.2601633 1.1668074 -0.27987427 -3.7852745 -3.2935386 -1.696421 -2.0427008 0.50137573 -2.204989 0.056389257 2.6727667 -3.0787385 1.5633833 1.2979254 -0.540712 0.5520506 2.5327132 2.9680932 1.3497714 -3.2518842 0.27246034 -1.7916079 -1.5018549 -4.812134 3.1017132 4.3175573 1.7289128 -0.54143983 -2.1725745 -0.8326047 0.461474 0.88786113 -1.1701521 -0.38141412 -1.703152 3.9283538 -0.4748031 -1.0172828 -2.0010045 2.002104 1.2608798 1.0509654 0.5252259 2.2784982 -0.6284503 -3.2461655 -1.4179591 0.2451307 -3.261766 -5.099742 -2.136281 1.4032564 0.9702256 -0.81614935 -1.9797223 1.606119 0.18352199 -1.0705844 -1.3295192 -3.8445117 -1.7451576 2.1445537 -3.2013595 1.9077872 1.8844825 1.7030289 5.663692 1.9198596 0.0054689944 0.7109315 -0.20582733 3.2895694 -4.5025115 3.7222285 4.20907 -1.4114857 2.4813697 3.0996485 1.5985575 -6.961029 1.8782619 5.549002 2.259708 -2.0250251 -0.7619296 6.8905787 5.6629333 -3.434813 -1.0011611 -1.6752946 3.2516968 5.621081 -8.988736 -1.4468613 0.45401144 -5.9729705 1.9662733 2.1217399 -2.417148 -8.96101 2.868896 0.9521718 0.39927876 4.3901596 2.6231627 3.330466 -4.5781636 -4.303512 -0.019551754 -0.64605266 -3.6306822 3.3202763 -2.3124096 4.7996845 3.8956587 -3.5821433 -1.4399083 1.0640521 2.8028626 3.3535466 0.5487144 -0.43929356 -1.2916918 5.06871 3.8146114 -3.0173914 -0.62118566 3.586416 -1.4177197 -5.8526025 -1.3851206 3.4329214 -0.096267685 -4.6785865 1.0598615 -0.47394958 0.8545073 3.5188599 1.4451581 1.6150763 -0.29320064 -2.7575767 -0.20579563 3.9306955 -0.5958239 -0.022743875 0.0052756593 -0.20672336 -4.0885644 1.328855 2.9337106 -1.2062336 -0.13058138 1.9714392 -2.8814695 3.5267463 1.6026512 -2.2634614 4.1116467 0.631001 -2.3682747 3.793792 0.38281184 -0.6947508 0.90617263 2.3932633 -2.1977963 1.0349427 -0.034611493 -5.3410683 1.1622006 -5.3476014 1.5527993 1.3010962 0.75552523 0.5379683 -1.2680235 1.829893 4.79753 -0.69623876 -2.7807565 -0.50518924 0.38998085 -1.1812338 -0.9253996 -1.4904058 -2.597261 0.28489208 -0.9044849 -1.6867837 -0.46784577 -0.7863136 -1.2185507 2.0486522 0.56205255 -2.7264616 2.3385174 1.9612757 3.2318845 1.2442102 0.28487915 -1.8695298 -1.3336136 2.3026445 -3.5056376 0.48567826 -3.4259636 -1.4126002 -4.6168795 -3.8971689 1.2256141 -4.4571605 1.3101463 1.2020993 2.1108434 1.1617062 1.1353105 0.13716514 -1.2828871 1.2457616 6.974617 4.0395317 -1.1605847 1.0248721 3.3552625 0.9661744 0.07698545 -6.602015 0.15532549 -2.8694685 2.165691 3.0189307 -3.3172219 1.7905742 0.17386384 4.689439 1.5794891 3.4833968 0.97350085 4.189965 -0.64198697 -0.010623157 -3.7046442 1.7193204 -0.1609546 2.4004862 3.2383509	3-dimethylallyl-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.
90186425	5.960522 4.2306037 -1.7808669 -0.7802832 -1.9207087 -11.605012 -5.615913 -0.63412637 4.4259067 8.8797 9.738039 -6.2837605 -4.638187 11.1823435 5.5769763 -1.4314823 9.652605 -3.5239542 -12.880375 10.426065 -10.276921 -8.882974 -8.37677 -2.030569 -9.877109 -0.39004773 -0.028098773 16.283266 -4.3174844 -3.420259 -0.12993944 4.1504374 -2.4097936 8.958463 11.3109255 0.8648837 -3.169189 6.952256 -4.873801 -2.9166403 -6.8193307 3.847922 13.588923 3.6807964 -2.400073 -2.7911236 6.314445 -4.065074 -3.9196985 10.131729 5.2297535 -2.5332172 9.17638 -0.01868251 1.5400366 10.022642 -4.4373217 9.137257 -4.133751 -1.4484245 8.258932 -7.0330844 -3.2845736 10.919474 -8.33884 -1.4951187 2.0929964 3.4319544 5.4753547 -3.3036613 -4.6524463 0.5852869 -2.0622644 -0.313012 3.3038268 -8.207497 -6.698346 14.1910515 6.658867 8.223612 -1.7771624 -3.7194335 -0.97221375 8.711073 1.9440069 -8.515942 0.7617721 -2.579947 13.265212 -4.684171 5.6538944 -2.727812 -7.427243 4.4672747 -1.7411596 3.7486916 3.480443 -2.2709625 -3.907004 -0.08096405 -3.486746 -7.398625 -11.070066 3.0047212 7.665833 4.866882 -10.3413315 -11.341532 -4.9929676 8.23882 -15.383691 3.941504 9.3577385 -1.4497174 8.141535 -6.018564 0.24856678 1.9860246 4.1097083 11.868144 5.7249403 4.087488 -6.8973565 -8.217251 10.293089 -11.510988 13.186818 1.464915 -5.3166485 8.697267 3.3741739 0.032253567 -8.153786 6.6622386 7.040182 2.381732 11.208453 1.2269508 7.3801136 8.206795 -9.038885 0.6726189 1.2248868 2.2759218 6.167866 -2.5465152 -8.820033 9.390313 -4.389695 0.09238581 0.1239883 -3.4421444 0.8002818 -2.2080038 5.156659 0.95104426 6.7455893 3.2130094 8.475578 -2.4876387 -8.784255 1.2740172 -10.287216 0.6553413 -11.7152405 -3.1273887 12.845839 0.9782386 -7.625305 -3.6641893 4.340287 5.0204287 3.7070704 0.97366786 -3.680286 0.042782787 3.2505567 11.7544565 -1.9302152 2.410026 -4.46631 12.378053 -7.5319257 1.162149 6.125887 2.4133122 0.8675827 -2.3364322 4.183875 2.8877509 9.348317 8.936109 7.3136597 -2.9891658 3.0207846 -0.13045438 8.627465 0.7072219 1.0313226 3.2945802 1.9898682 -3.0734632 10.181654 9.398407 7.2893314 9.097054 1.7394208 2.5189974 1.8458561 10.8015585 -2.922829 -3.1513028 -8.4964285 -5.3732085 2.675632 4.162923 1.8971469 -7.860191 -4.1550126 -0.17934164 2.1158597 -5.9539876 -6.4643316 2.0210187 3.4329207 -10.528545 -4.535247 4.499104 2.6698453 8.708828 -1.2204025 2.433245 5.9282656 2.4836347 0.72083324 3.6379604 7.2635627 2.34329 -5.877315 -7.9700694 -5.6389666 -3.4846785 -3.2637925 3.2284927 -6.6187763 0.33715466 3.1760292 2.0856192 -4.415994 -6.3231235 0.68665576 2.8139043 -0.54066175 2.079092 -2.1266756 8.0724 5.1414886 -8.04043 1.2331921 2.0883965 -5.832508 1.8032076 -1.5244789 -0.01514107 -5.90508 -9.000809 0.2942651 -0.9906236 5.2656546 2.6411598 -2.3526654 -3.5046608 -4.8938127 9.357002 12.881376 -0.74224585 -1.8991448 -6.584809 1.3675913 -8.538215 -9.817202 -6.201222 0.29087028 4.50791 4.818758 -12.083277 -8.091558 -3.8472073 13.892406 4.9831853 6.07887 -6.3200965 16.125036 -1.3656317 -2.9601314 -11.467782 -0.5341128 -4.091915 5.461795 5.9169736	5alpha-androstane-3beta,17alpha-diol disulfate is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It derives from a 5alpha-androstane-3beta,17alpha-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17alpha-diol disulfate anion and a 5alpha-androstane-3beta,17alpha-diol disulfate(2-).
25203212	2.9860437 3.3529284 1.902284 -7.8965597 1.5931168 -6.000614 -1.9401994 7.016638 -5.955905 3.651439 5.452955 -10.048409 1.161117 -4.40349 -3.1341045 -4.7501893 -3.8067408 5.578739 -8.945052 -1.1686162 -7.585246 -5.388495 -0.43624404 -15.089258 -2.599701 9.279244 1.2848268 7.9782906 -6.2562337 -5.4519963 0.7406331 -6.40781 -0.6684036 5.845012 6.730963 6.1861925 -6.123705 14.920191 -3.1094332 9.963789 -3.2361567 -10.82486 -0.24147257 -1.5808032 -10.247248 0.096965425 -3.3814938 3.424713 -1.378318 7.125975 8.301639 4.219825 6.042942 6.6285768 5.5771313 -7.694994 2.6861596 -1.7951111 0.8760048 -2.4798505 -2.5241835 -11.559997 1.2557554 12.780246 7.1818495 1.1578027 -0.75763875 -1.6881927 2.7169032 -2.5339074 0.022755466 -2.202766 -4.8423805 6.1481767 -3.172201 0.2185094 -0.38044623 5.015679 0.7567054 1.2234375 -8.04922 -3.0145597 0.56520474 6.6464787 2.6433113 -1.3700999 3.8591566 4.2808127 12.006104 -5.006999 2.988499 7.183446 5.07827 -1.5834417 0.594288 -0.54540825 1.2153956 -0.68444604 4.511138 8.804984 6.365906 5.428311 -5.7069445 -1.5769732 -9.432613 5.5142107 1.4424033 2.635166 3.8855286 9.57138 -5.103824 6.153965 -7.913677 -1.0272492 2.4715333 -1.7834105 -0.42706132 3.656313 7.3809543 10.422865 12.884482 4.285747 -8.7639 -1.2174654 3.2388976 -14.509769 7.1051064 11.962267 1.7838919 5.0360026 13.1655655 -7.530578 -4.5786986 4.2806807 7.2130423 -2.3231997 5.514282 2.7070878 14.588569 -2.4217644 -7.576071 1.5574077 0.62762755 6.381348 12.204276 -15.789368 -5.123254 11.005175 -7.289191 1.7590052 3.1107974 -0.05364266 -7.227971 2.6282244 -5.3980303 3.962746 7.3441806 10.552267 14.35893 0.6595227 -10.137758 2.9397237 -5.89957 -8.738681 8.077298 0.72429216 6.3317094 9.663335 -4.9431877 7.9897213 3.7117934 10.313376 -1.9544522 0.6695612 -2.5312805 -1.4500589 14.516236 6.0699186 -13.627996 -16.034084 2.5722046 1.5677615 -5.748992 1.9259987 7.712191 4.4101534 -2.9157903 0.7985066 6.631507 10.740974 3.269478 14.339344 -3.8968558 -0.82889605 -1.9480706 1.9900411 0.2931619 7.813402 5.3386993 0.8859227 -8.236627 -0.8671352 3.9207466 3.87585 1.8102276 -9.272633 1.3103112 0.78709364 0.72051734 1.2551944 -4.2736773 -1.7439435 5.5372734 -9.275608 0.72603476 -1.2392428 -9.3805485 -2.2712061 8.7713585 -4.216068 -3.7648897 6.0399394 -5.6165037 4.8846993 -20.150764 1.755054 -5.127068 -0.030430898 -7.960128 8.902455 -0.70227504 2.7866588 -6.4260335 -4.458942 1.3764143 -0.33559537 11.909598 0.29344428 -3.9713113 2.0236905 -0.61786103 -3.8558583 3.455553 -2.6489973 4.5523305 3.6761584 2.9439716 -2.485784 -4.905537 7.7370796 6.6419964 -0.76282763 -1.8059189 3.929322 0.33704188 -3.117607 6.3936586 -8.959956 -6.881049 -4.3297076 1.7028981 -6.146762 -0.29763046 -4.807252 5.4669123 0.3965343 0.818099 -7.5142813 9.161191 -3.6339192 -5.4140162 -4.3114724 1.5275216 3.7188604 1.3662304 10.960331 -3.7881947 -4.8261886 7.034486 -5.224768 -6.075645 -2.150255 -4.3523774 -2.9459627 10.055217 4.0184484 1.6706136 -0.29054618 6.792802 6.147795 10.150797 3.1154518 6.494292 -0.89019895 2.8821645 -8.691937 5.939818 -0.97453886 5.9110603 5.4630404	2-hydroxytricosanoate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tricosanoate. It is a conjugate base of a 2-hydroxytricosanoic acid.
11346228	0.39974028 5.17206 -0.9915518 -1.9724435 0.3287458 -8.281936 -2.8054936 3.0293846 3.4653306 3.6351047 3.7896047 -4.922372 -1.7634827 5.782103 1.1033732 -1.5197684 3.1328344 -1.2893698 -11.459703 5.2376924 -3.0393817 -5.9290247 -5.7108603 -3.3092015 -3.2736282 -0.6909361 0.623434 5.1668043 -0.8898873 -5.2020407 0.88400763 -0.5197928 1.8872303 4.1223774 5.7860174 1.7516992 0.6802784 3.0011768 0.80503345 -1.3508333 -2.7644386 3.6016016 1.2901669 -0.37931988 -3.40157 -0.6391044 2.1217709 1.5697696 -0.5121103 6.1470213 5.129878 -1.6469846 4.0300612 2.9728317 4.042949 -0.94342864 -1.6258999 0.33151504 -2.85331 -1.7805243 2.4656615 -1.7487502 2.381305 3.2491927 -4.0909686 -0.307796 1.5634507 2.3069246 0.4789497 -1.2018349 0.98540765 2.5624661 -5.9776444 1.68992 -1.9151456 -1.0574664 -6.820086 5.045063 2.5057447 2.52067 -3.9134984 -5.219015 0.058596537 3.0114427 0.48362717 -1.6683438 4.243555 1.1073515 5.5582504 -3.5838351 -1.5108426 -1.9349772 0.38184062 2.5822897 -1.5658088 0.15442303 3.2768939 0.00084712356 -1.8028133 -1.5799172 0.79202354 -1.1152407 -7.061253 -1.5384257 4.3644757 0.31724954 -0.6900282 -1.6275818 -0.28618032 6.1510015 -4.6218843 -1.4058777 -0.87032795 -1.9755199 7.1231575 -4.49428 0.20456535 2.404224 4.8328357 4.9307075 4.414469 -1.3501248 -6.591855 -1.794955 6.0900016 -6.697699 9.592662 5.2483 -2.6210845 5.629599 2.113528 2.6900094 -9.171813 7.392321 10.228331 1.0113614 2.4937935 -0.21512544 7.48527 7.878012 -0.9759741 -1.3294715 1.2671833 3.7674277 10.07952 -4.3462944 -4.5202117 8.720231 -7.1414094 1.1868477 5.4836826 0.219884 -8.656289 0.8003137 -0.44870767 1.0077214 8.088095 4.999801 7.044857 -4.7428784 -6.736784 -2.2616818 -8.859839 -2.8000803 0.9682066 -4.3517566 13.119545 4.4370904 -5.6211286 -1.6221218 2.5632832 0.8511653 5.724521 -1.783289 0.5504819 -2.0043008 7.055319 4.841828 -0.6062407 1.7124135 -0.4771322 0.31108597 -3.0526116 0.8741507 3.291482 -1.571216 -1.244488 -1.9152138 -0.005841553 -1.5896103 6.8423815 0.3549032 0.69057465 -0.57415074 -1.4865594 3.6565719 0.62775785 -0.91364276 0.16886383 0.6511678 0.8176521 -3.664578 2.1113317 5.2538915 1.9169912 1.3605038 1.3088295 -2.9017773 2.997343 3.4740927 2.0145211 2.2963164 -1.2615572 2.516797 0.22751339 5.230705 -0.3089446 1.2994052 -0.18276201 -2.5352776 0.048230514 -5.7813473 -3.7440333 1.8642931 -4.5078807 -2.6760046 -2.0992596 -1.195122 1.2511085 -1.0293255 0.3669684 3.0002625 0.6078858 0.18651778 -2.1220858 1.316719 3.8822522 0.56260604 -2.7721474 -3.327628 0.9654216 -3.130434 -3.3693218 -0.7918185 1.9907641 -0.17212269 2.3886154 -1.502064 -2.3613124 -0.45730072 4.2502584 4.2555914 1.104319 0.5348235 -0.06366447 3.3243592 1.5376581 -6.399785 -2.4495442 -1.4510273 -2.6499424 -2.5718746 -2.4549236 2.3495224 -1.8274615 -1.9910061 1.1902581 2.0040915 2.919091 0.24045996 0.8754155 1.3267924 2.4393785 1.8403809 8.6149 2.3497248 2.3976426 -2.1354933 0.66173065 2.3583086 -1.4304094 -2.9132657 0.18075907 1.5812013 3.7898717 -5.357133 -1.6870016 -2.6735911 4.4506702 0.01842244 2.0328898 -3.081776 9.753363 -2.4008996 0.33899087 -7.5142527 -0.5741511 0.042625092 1.583377 2.8736157	N(4)-acetyl-2'-deoxycytidine is 2'-deoxyytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It is a secondary carboxamide and a pyrimidine 2'-deoxyribonucleoside.
2761558	-0.25289184 1.9053028 -1.2739749 -2.1294494 -1.8343335 -3.3974736 -0.4511001 0.051662564 -2.0657756 0.17615576 0.9391601 -4.625757 -0.11378018 0.8420626 -1.0242176 -1.1692351 -0.4170807 -1.1992333 -4.620656 2.1433125 -3.0996735 -2.5220773 -0.51300013 -2.522844 -1.9487695 0.30382252 0.17662187 2.894528 -0.9180892 -2.634138 0.52849764 -1.3174709 -0.45814735 3.0114899 3.0468462 1.8026649 -1.4926378 1.6988579 -0.69880134 2.6383755 -1.1430848 0.17578797 -0.99293435 -1.0203577 -3.6923218 -0.035466865 0.3402412 0.83939624 -0.09842411 2.3746753 2.0848806 1.1274788 -0.0102632195 1.2929075 0.57991815 0.5041209 1.7263715 -0.06177459 -0.3476901 -2.4472318 -0.5731828 -3.439231 3.0999746 4.0389943 -2.2636328 1.1210041 2.6303205 2.2877557 -0.32133412 -0.43184245 0.3406818 3.3690484 -3.4864137 -0.9201661 -1.1443194 -0.82954466 -1.8857532 1.6465764 0.44466543 3.3456855 -2.168718 -0.48682025 -1.0809195 3.0797727 1.6898372 -2.563724 0.003316678 0.89278555 3.262717 -0.6343195 -1.3730069 -0.6869763 -0.4906869 1.1427014 -0.8011977 2.6040363 -0.2992717 0.70938015 -1.5470939 0.3062564 1.5135956 -0.40450114 -0.8977201 -1.3523077 -0.43735695 -1.1685718 -1.8509285 0.8661427 -1.321104 1.0753621 -1.2056878 -2.2652943 -3.237335 -0.24713944 0.29949215 -0.71550477 1.4386146 2.2981124 0.75810945 2.3795671 0.5601907 0.38218316 -2.1093926 0.36636302 -0.18557349 -2.277799 3.501398 3.77942 -0.8476069 -0.6552303 3.6669245 -0.5107173 -2.212479 0.6824775 1.6221511 -0.81175023 -1.2386162 1.0766741 5.20184 -0.6170455 -1.649941 -0.5611862 -0.8121116 1.7133472 3.2085416 -4.400472 -1.3741602 1.6709354 -1.3624256 0.15559828 0.17224813 -1.3837998 -3.8710606 1.6818581 0.19941363 0.2750583 1.8930452 2.3031728 2.1606033 -1.2945436 -2.0041776 0.39576304 -0.38740546 -2.7261796 -0.3960094 -1.728971 3.9310145 1.681107 -0.32727322 0.17152572 -1.1388645 2.9194095 0.96557415 1.0469751 -0.9693941 -1.0265342 3.8472817 2.479388 -3.1533687 -4.384259 1.6534971 -1.1803584 -2.1319385 0.37510255 2.823092 1.4039011 -1.7568026 0.8645897 1.9567114 2.6504965 3.0371687 3.1134768 0.9095734 -2.1531947 0.165242 -0.20761195 1.7413901 1.3613379 1.222308 -0.84841025 -1.5741522 0.48992196 0.9124707 1.6848087 -0.018161815 -0.37415946 1.449522 -0.0340027 1.8437556 0.44985923 1.4397924 -0.43441758 -0.6617664 0.17189835 0.60730225 0.8591498 -1.351693 0.21154973 1.916868 0.25872135 -1.0547364 0.47391072 -1.5381199 1.4731758 -4.3426085 0.5717949 -1.9245967 1.3745408 -2.4991636 2.2119286 0.9134887 2.3366933 -2.1217306 -1.5982287 1.9737259 0.2765658 1.9047245 -0.05008453 -1.0063593 -1.0162181 -0.6882578 1.1280818 0.83134043 -0.009910196 1.1358874 -0.8091506 -1.3753054 -0.5278717 -1.9916065 -0.7450608 2.5164049 0.7288497 -1.0391306 1.2783287 -0.46712184 -0.014848754 1.9691209 -0.8157572 0.08348203 0.857108 0.123297945 -1.832708 -0.37186846 0.53377414 1.1305752 1.4845225 1.8788722 0.0024688542 1.3362234 -1.3223145 -1.1241459 -0.7081905 0.4562889 0.7885773 2.5838864 0.15842903 0.114913285 -0.109924756 -0.65859807 -1.4229667 -2.4413574 0.18373536 0.28990477 1.1803337 2.32711 -0.46518505 -0.39199385 0.67460227 1.4455588 -0.7414715 3.6755114 -0.5039286 2.3725374 -3.5194721 -1.4883436 -4.1083164 -1.085402 0.32118 1.127239 1.1629832	(3R)-beta-leucine is the (3R)-beta-isomer of leucine. It is an enantiomer of a (3S)-beta-leucine. It is a tautomer of a (3R)-beta-leucine zwitterion.
4141003	0.05639802 8.123601 -7.672546 -1.9582148 2.6235344 -8.503881 -10.436988 4.8593836 -5.1232386 7.897798 6.7081466 -9.387722 1.8093729 9.436269 7.306135 -4.126794 2.7883987 -0.1042496 -12.183477 3.6746652 -4.7538843 -4.402926 -1.7604754 -3.967919 2.7964704 -0.085748985 -3.520411 7.9421706 -1.7247549 -8.824666 -1.666229 -1.4669664 3.7052274 5.04391 -0.07204428 4.982886 1.65465 3.335565 1.5256686 -1.7247686 -2.2260334 4.297277 4.2253933 -6.507499 -2.218786 -2.9414797 8.388299 -5.675233 -3.6511955 4.2773485 8.253621 -1.5018102 5.604393 3.2336807 -1.4536054 -0.95520407 -4.522319 -8.8139305 -5.143938 -1.1070329 4.5750113 -1.743778 -1.2052312 -1.7193794 -2.8961806 3.0479238 0.24299544 2.8253775 -3.7454236 3.3722787 1.7528657 1.320476 -4.7760663 0.436603 -2.0421448 -2.0730908 -4.5517373 5.5303497 8.753128 8.648234 4.1456304 -5.1091676 0.9066893 1.4422126 -2.1190777 -2.4179533 2.3695514 -2.2535045 7.410754 -2.1777492 -1.9600419 -6.38699 0.24139914 0.11408102 1.4853804 1.7705927 1.7577459 -1.804216 -8.835106 -1.5993695 -5.4245644 -5.41846 -6.145923 -1.616434 6.135011 0.4440674 2.513811 -6.459087 2.2513254 1.296295 -6.197849 -2.952132 -5.3783035 -2.6459024 8.372661 -1.099433 7.3144755 0.37415504 -0.3407325 6.836155 2.5535715 -4.681583 -5.0194516 -1.6216625 7.8270764 -5.232676 5.8403544 5.5845547 0.10698131 4.2433305 7.864295 2.3561137 -6.722666 0.645199 4.7155504 3.0206645 -2.7865236 -3.6083627 0.3947522 5.86614 -1.4539976 -0.9039835 0.378985 2.0648322 9.692064 -4.5828247 -2.0545733 1.6712713 -7.8549657 1.8686142 10.379554 -8.320764 -12.228421 1.4831026 -3.8047884 -0.67405295 4.8742805 0.24866861 -0.20698176 -7.431346 2.1710217 -2.2179232 -4.0592036 -2.3800275 8.650495 -3.888124 10.303821 4.9021335 -5.1199284 -4.4285088 0.14549808 -2.4539747 7.0372586 0.4643931 5.4417257 -3.9231842 4.879516 -0.977456 -4.000885 0.9041773 8.282991 1.2052778 -6.027258 -7.135296 4.223544 1.1880915 -11.1886425 4.314146 -0.3078889 0.7845174 9.777342 -2.4969554 -1.6002513 -0.30797994 -7.6972084 -2.8166802 4.960631 -0.04641156 -0.06921796 -1.7816724 -1.2863972 -14.569367 0.38459393 2.561209 1.4007226 3.202735 2.378755 -4.64728 8.794186 3.553801 -3.9722269 13.301113 4.16617 2.0125995 5.851683 1.8605931 -2.5627408 6.0547886 -1.015201 -5.590844 3.7579975 -13.866228 -8.455499 -3.396504 -7.4207053 0.12474358 7.883161 -5.043348 4.955939 -4.409136 4.0335546 13.745957 2.6606858 -4.692819 -2.1695523 2.6879563 -1.8010931 -0.4383306 3.7535765 -4.241008 0.009794459 -4.5633125 -3.933405 3.2471738 -6.7527075 -5.368908 6.7650723 0.1800258 -4.7079024 2.2888443 2.0232158 7.4879074 5.1784844 1.509736 -3.3310907 1.9561877 3.1195312 -1.8150947 0.6834291 -9.111552 -1.1593506 -1.8221418 -7.1902113 5.342851 -6.991507 -2.0608408 -1.7235653 1.1035765 -0.8665192 6.9942183 0.93739206 0.65016776 0.3941831 6.877025 9.768339 -8.210422 5.5277543 8.262366 2.5979097 0.07760754 -6.117712 -9.020535 -1.631177 9.145377 4.1827784 -5.15055 3.884513 1.2717901 2.3883364 -1.2268789 0.37864637 2.7281923 6.136257 -2.396761 1.6296947 -4.1611876 5.10356 1.5239664 -1.2261281 5.144485	Rosanilin(1+) is an iminium ion obtained by protonation of the imino group of rosanilin free base. It is a conjugate acid of a rosanilin free base.
93315	0.5193343 4.878011 -1.4173691 -6.1390347 -0.95494324 -5.3984995 -5.332405 4.6859107 -3.27955 2.3609447 6.2734866 -8.520844 2.0463045 4.4450746 0.6876747 -4.8957896 1.2234902 4.9704566 -10.568212 0.26731804 -3.7013295 -4.5242095 0.23368399 -10.577733 -0.98103964 1.9337332 -0.7576318 10.134008 -5.0263863 -6.5126495 -0.6523029 -2.716568 0.106366985 4.665183 4.267066 6.9918947 -2.937622 8.968009 -0.51487494 3.3640115 -1.0082648 -3.373942 0.83681554 -6.6547217 -5.8034077 -2.6646984 2.763692 -1.0153934 0.53017104 4.768363 8.830184 1.7399955 4.0982513 7.2386675 0.35713932 -4.5091047 -0.96373487 -5.7273183 -1.488243 -1.7471572 -2.892495 -5.128691 -2.3743584 8.453594 1.7795613 2.5841212 -0.024366982 1.019058 0.5174867 2.8455796 1.1378247 -0.11206873 -4.7888737 2.9699993 -1.9672904 -2.014346 -5.2757425 8.924136 6.4232903 7.4983506 -4.02021 -3.5458183 1.6870979 5.876492 0.14443243 -0.35826948 3.3225985 -1.4984273 11.9066515 -6.033967 -0.25174075 1.2835771 2.7517715 -0.2552093 -0.32513362 0.6404159 3.3231406 0.11606195 1.4663891 4.3162265 1.2649511 -1.2215929 -7.449066 -2.0209801 -2.0457976 3.8683767 1.6706922 -3.047496 2.5476854 6.0850744 -4.187981 0.03606598 -8.363 -2.6920693 4.81815 -1.7857649 1.6667491 2.5480602 5.0955787 9.459248 8.241815 1.155114 -6.8127737 -1.5551758 7.165159 -12.979238 8.155636 7.9349813 1.5313464 5.1824427 10.976115 -4.5874114 -8.085004 3.004138 10.47032 1.7300131 2.3839612 0.36956412 9.457808 6.3938675 -7.407067 -0.10394144 -3.7911606 4.711027 11.2432785 -12.746618 -5.170595 5.9242153 -8.138408 1.4027594 7.3915253 -2.9495382 -13.932965 3.5802083 -3.2555149 1.0909947 5.819507 6.2315035 7.7225947 -5.962867 -6.3661213 3.3450794 -6.1358657 -6.414538 7.5036564 -1.1486561 8.558886 8.975044 -5.1729684 2.1550715 2.8561718 5.8072844 2.0884888 0.67026263 -1.8618313 -3.0314946 11.192765 3.9050345 -9.504524 -6.066721 4.6248093 0.24158123 -7.104595 -1.4922704 4.5211945 1.6543127 -7.32793 5.906242 1.6370133 3.9873269 3.816907 8.2257395 -0.59649545 -1.7237395 -3.5828457 -1.8391218 3.808205 3.149198 2.681722 1.5133269 -4.4808984 -7.5362573 2.3875663 4.8947015 1.0216488 -2.1741683 1.0230174 -2.3560557 4.022549 1.1246617 -2.5720806 5.5720177 5.410536 -3.4686925 3.2270005 -0.095740005 -5.088831 1.3100916 4.8635364 -2.5942528 -1.677919 -1.3911301 -5.902843 1.9104414 -14.644566 1.3720734 3.1211324 -2.268603 -2.0494196 0.03273946 2.3171718 6.9470196 -0.56138945 -5.8955994 -0.2301527 0.6916462 5.261812 -0.5066642 -0.8409166 -0.28221524 -1.7078332 -6.2279334 -2.224252 -1.4214492 1.2161691 -1.5165167 6.0411334 -1.4422826 -4.605252 3.614995 5.3140726 2.3810904 1.320116 -0.5825368 -0.9433526 -1.8932645 5.8269525 -6.2927213 -2.503523 -6.623272 0.99226063 -7.0656385 -4.9049835 -0.31436145 -0.25952733 0.93694246 0.3783522 -2.6944337 4.468689 0.44279823 -1.6453187 -4.0723376 2.4507823 8.904591 5.230614 3.7823591 -0.29244232 0.12229226 4.6404777 -4.57171 -10.308035 -5.8374243 -5.9490943 2.8973503 7.940007 -0.3499078 3.6410384 -0.94936085 8.336965 3.5273287 5.3861375 3.5254877 7.9682574 -1.9003012 3.3298604 -8.789384 5.392492 0.07264858 2.4698997 8.403549	Acequinocyl is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an acaricide. It is an acetate ester and a member of 1,4-naphthoquinones.
11824	-0.96473783 6.5653496 0.5384418 -0.6962387 2.685288 -11.382887 -6.881694 2.955552 6.9924316 4.076988 2.47909 -7.884381 -3.3983989 8.642725 3.2164655 -1.8366103 5.0149465 -2.06444 -18.048683 6.1206727 -3.1473794 -4.5918207 -8.715863 -4.2929845 -4.81395 -0.21420228 -1.9704968 5.0269437 0.36451915 -6.741507 2.9721098 1.4696723 3.0454454 3.9785395 9.895482 -0.49428907 0.6745565 5.728812 4.105059 -4.134073 -4.7452044 0.75771564 -2.2220159 -1.6809196 -4.182684 -1.005654 2.4160967 1.3511878 0.7739707 6.386281 6.290262 -1.6044688 4.4937124 3.4530041 2.6590853 -1.8645054 -1.5812538 -1.5507565 -3.33884 -5.137457 -0.2557746 -3.4233973 2.2196789 2.4397368 -3.816792 -0.04796126 0.9300983 2.5322552 -1.6556691 2.2300618 0.80815953 2.0750015 -5.779487 0.5151843 -3.6248176 0.40667757 -7.1523237 6.4242635 3.7846196 4.7184443 -1.3005316 -3.946424 -0.4029881 6.582597 -0.85843354 -0.5343019 6.982967 0.43134183 5.676605 -4.8598294 -2.2920558 -4.8027873 -0.04523298 -0.87614214 -0.24694094 -1.3935157 3.923196 0.5239545 -1.8863146 -0.21624252 2.9074478 -0.6092546 -7.23238 1.0572754 4.353187 1.3577154 3.8615735 1.1344637 0.8411683 4.4247813 -4.517263 1.5866439 0.16117403 -4.596987 10.265264 -4.5560412 -0.528415 3.0975254 8.069921 6.7872033 7.629283 -2.734536 -9.795801 -0.4115581 6.5490303 -7.456687 12.611613 4.422916 -4.056281 6.145533 2.0112786 1.6846511 -7.9918246 8.26727 14.641077 2.0450788 2.0595953 -3.1950762 8.569871 9.514074 -0.86017245 -1.5849518 5.6781244 4.7167335 11.749092 -4.5788555 -5.8134418 10.139962 -11.4472275 0.87505126 7.9895053 -1.0011685 -10.872383 1.845791 -2.1189346 2.1824574 8.546444 6.4160323 7.354688 -3.92753 -4.1812596 -1.1654961 -7.2355022 -2.23928 3.6728961 -6.551816 17.038706 4.050023 -1.600564 -2.16779 0.92045575 -0.11470614 9.193797 -6.3820977 2.6400335 -1.1736752 4.9563546 0.19653529 0.011454493 1.6000992 -1.4401606 -0.38956892 -0.5851413 -4.066951 6.1700716 -2.9127948 -1.6524391 -2.5027418 0.5677821 -2.0700629 10.421233 -0.7077663 -2.3771605 0.6151859 -3.7880542 2.4585648 -2.4981177 -2.8724518 1.6766323 -1.168035 4.5791945 -3.733223 3.6364455 4.909819 2.4226394 0.95368433 0.024570383 -4.7024665 4.478804 4.06569 0.61321753 5.7511263 -0.9869307 4.759224 0.75208926 7.2827225 1.4082881 6.594488 0.8391009 -3.7103643 0.5099524 -10.66532 -2.7535858 1.4324639 -4.173101 -4.368617 -1.2613274 -4.405131 4.015506 -2.288488 -1.1160024 5.7944403 0.078926146 1.0482504 -2.2846673 1.5616264 4.53664 0.84473026 -2.5987723 -2.478423 1.1641525 -7.170034 -4.1305 -0.26108372 3.9790068 0.4529779 2.5052388 -3.4304612 -2.4152958 -0.9022671 3.1727715 4.3644185 3.9365296 0.9976656 1.1652801 4.8345327 0.6329503 -12.145663 -1.9460123 -2.7730498 -4.908491 -3.1565454 -0.54235995 2.0789878 -0.88715106 -2.7854838 2.9059722 3.4052958 1.9939944 0.758843 2.3925517 2.0137212 2.8193567 4.7173595 12.7166195 2.452817 3.708018 -0.122060895 0.07077053 1.6024405 -1.163149 -4.9920044 -2.8701026 0.15302372 3.9641964 -6.6605344 -2.0105634 -4.2383337 4.3165946 -1.4133184 3.7036154 0.10408376 10.069998 -2.466583 1.6198962 -8.0598345 -0.8217755 2.2777336 2.546553 2.7256696	Toyocamycin is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has a role as an antimetabolite, an antineoplastic agent, a bacterial metabolite and an apoptosis inducer. It is a N-glycosylpyrrolopyrimidine, a nitrile, a ribonucleoside and an antibiotic antifungal agent.
2997	-1.889434 7.08058 -3.6888316 -1.1923989 0.5988774 -4.5307326 -8.717282 1.2517011 -3.3066201 -0.0729375 3.4786036 -4.044103 0.9437365 6.458999 1.8296064 -0.06944406 2.0344267 3.3265505 -6.5808916 3.3670554 -4.078664 -0.02415651 1.0942477 -4.8182073 0.14399382 -1.0142889 -3.044413 4.3780203 -1.5220851 -3.8142538 -2.4194014 -0.7677648 4.2359347 3.6216984 -0.48581916 5.0834894 2.0759327 0.29706725 0.0560508 -0.96436554 -1.5291425 0.9124678 2.2637343 -4.477557 -1.6924402 -3.2316475 6.5753593 -3.9592407 -0.8754822 0.5254733 5.6368866 0.044216 3.6414375 2.9199305 -3.110282 0.1768703 -2.7111452 -4.9412575 -5.0053988 0.5241722 -0.78856045 1.2949337 -1.4869728 1.9029336 -0.9477116 1.670848 -1.0292604 3.0186691 -3.293318 3.210014 0.724722 3.9579241 -0.51849186 -1.8236241 -0.17927724 -2.4122653 -2.7287836 6.656323 8.139782 8.007553 4.117735 -3.6822567 2.4309208 1.8016119 -2.390198 -1.1161819 2.0219314 -2.0535765 8.169884 -3.2126098 -1.6424172 -6.9020424 -0.6151588 0.8576627 -0.52945507 3.2657452 -2.3908975 -0.24936578 -6.475345 0.28277212 -3.0018127 -4.689783 -5.4689856 -2.9141312 5.0659657 0.68735486 0.37475684 -3.6986897 0.2911027 2.8512273 -1.8734113 -5.621087 -3.6061535 -3.227731 6.202934 -3.1967554 2.9831135 0.24769822 0.8081273 4.733749 1.7472377 -3.1628597 -6.6651864 -1.9632004 8.855124 -4.9200387 5.6907153 3.7599962 1.750777 1.9133871 4.526535 -1.3625959 -7.4240828 1.6333674 8.114863 4.1427307 -1.1123087 -4.4532895 0.2360116 5.7439656 -1.1384994 -0.85203314 -0.19669728 3.5116212 7.489937 -4.798336 -3.181986 2.4340515 -5.0740094 1.0071198 8.352243 -4.50202 -11.541941 0.91955703 -1.0799432 -2.1605713 4.402203 -1.2219642 -1.0279555 -7.4673023 1.2042985 -0.2737955 -6.891268 -1.0828993 4.2933164 -3.144333 10.0574465 2.8372743 -2.332995 -3.6558475 -2.4586802 -2.5870051 6.8545814 -2.9858663 4.7418733 -4.223542 2.4176688 -0.8039471 -3.6353335 3.0731246 5.954412 -0.5190187 -5.165417 -3.385209 4.6576467 -0.9564097 -7.60703 5.1897507 -1.6475182 -0.826802 8.901719 -0.6356898 -0.024099238 -3.1149423 -6.1769347 -2.2899446 4.2024508 -2.1936407 -1.6921095 -1.5015916 2.812017 -10.108216 2.0642006 2.4154758 1.3315322 3.3102136 0.35376295 -3.885213 5.6330724 1.9460958 -0.9707934 9.49563 4.315314 2.5120583 7.250235 0.6551144 -1.840693 1.1890556 -2.7538238 -2.3015711 4.7072873 -11.596772 -5.019398 -4.470624 -6.854762 -0.90782416 7.5121965 -6.474252 2.7721388 -4.890637 1.5381553 8.569886 5.034114 -2.3635402 -1.7297027 0.40577894 -1.2831776 1.2721318 1.9289789 -0.21315764 0.15435135 -7.9019966 -5.5564194 2.4042983 -2.4806454 -4.51741 5.95444 1.3816228 -4.1003375 1.5654798 3.6764507 5.6575627 3.6460166 -2.4909973 -4.277876 -0.40777186 5.172395 -3.6503952 1.026055 -7.373153 -1.2815363 -1.8439269 -7.239175 4.66626 -8.208711 -2.8317623 -2.2254663 0.42408392 0.99861073 4.485795 2.6260152 -1.4718144 0.7554472 9.020899 9.389899 -4.7105722 3.4776149 4.9734597 -1.9286704 -2.422102 -7.9428267 -8.117561 -4.195384 6.962061 2.825249 -2.3985891 2.66963 -0.61928564 4.234309 -1.473364 0.34597683 2.2218962 5.7991185 -3.3482368 4.191499 -2.2767015 3.0821915 0.67959356 -0.03301864 3.6667218	Nordazepam is a 1,4-benzodiazepinone having phenyl and chloro substituents at positions 5 and 7 respectively; it has anticonvulsant, anxiolytic, muscle relaxant and sedative properties but is used primarily in the treatment of anxiety. It has a role as a GABA modulator, an anxiolytic drug, an anticonvulsant, a sedative and a human metabolite. It is a 1,4-benzodiazepinone and an organochlorine compound.
4260165	0.44099426 7.571343 -7.8506513 -2.0563376 -1.045905 -5.7041655 -8.016407 2.7488604 -5.3727694 8.709765 7.44146 -8.17851 0.45390183 11.351842 8.830429 -4.9000835 2.7462497 -0.3019272 -11.35538 3.189742 -4.915391 -6.4718475 -1.3121612 -1.8006825 1.7009971 -0.72225654 -3.0930765 6.4065113 0.8391951 -10.780365 -0.018687405 -0.116618104 0.17240751 4.535614 3.4727254 3.996561 -2.4711382 5.207 1.1518718 -2.8851929 -0.6782484 1.5896077 3.7850175 -9.240859 1.1908246 -0.02359289 8.41955 -6.4167852 -2.014829 2.864415 9.5698395 -3.784159 7.6914444 4.851896 -0.3377686 0.69340676 -2.1533756 -6.952455 -4.889957 -0.5207291 2.8008003 -0.9574135 -3.6583185 -0.3413694 -3.2106662 4.128416 2.947208 1.7965194 -4.732971 2.7440166 0.049906343 -0.32307968 -4.132213 0.26598084 -1.0162182 -3.894123 -2.6167438 5.2964106 10.397065 5.9948435 2.9091012 -3.7087793 -0.9065447 1.480234 2.8433924 -1.6646745 3.5111957 -2.3296165 6.596995 -3.6091394 -0.1233238 -4.712842 -0.32660148 -3.5154953 0.4606669 3.735388 0.57990015 -0.28453064 -4.214266 -0.7803154 -4.6569824 -8.49769 -5.144705 -1.9142905 5.553785 0.64675695 0.4032594 -5.6569295 0.46965253 1.2697082 -8.58511 -2.7749772 -6.4934483 -2.9284596 6.8436675 1.1247107 2.156743 1.0335597 -0.078375295 6.529047 5.1024313 -3.8683937 -3.7251053 0.37719727 8.68688 -9.438856 6.5802174 7.3386893 -0.7057133 3.8749397 7.977135 -0.9398985 -9.765479 0.12510177 6.189267 5.983084 1.491337 -5.032034 0.9887557 5.288741 -3.8761759 -0.5650631 -2.3445807 2.188492 8.498667 -2.9597986 -0.69974715 -0.3521728 -5.6543813 -0.041509226 8.458104 -9.872279 -15.033249 2.8468544 -4.5210304 -4.815981 2.4736912 -0.24506253 -0.90731907 -5.8192163 1.5498264 1.1309333 -6.306636 -0.6569513 9.00739 -3.7938137 8.899109 6.1953015 -4.06615 -1.0942973 1.8948858 2.7809315 6.4113913 0.2671647 4.8834066 -4.6726327 6.166503 0.8769569 -6.0080814 3.3927145 6.143006 1.7088506 -7.1944323 -6.4667735 1.5246395 -2.0769165 -12.309853 10.146023 -3.0610921 -0.08115463 6.1169043 0.79249895 0.20749411 0.27006444 -5.0158815 -4.4239864 6.152447 1.0717684 -0.47743604 2.9677088 1.9935763 -13.257964 -0.48583674 0.43035814 1.7357013 3.6306777 1.2518345 -4.119453 4.4469123 2.6003323 -3.7950046 13.050789 4.965934 2.0842633 7.3921075 0.2189675 -1.5626613 6.354083 -1.3447951 -4.044667 2.323154 -11.597228 -4.9438868 -3.915224 -4.701966 -0.82983464 10.341009 -6.1801558 5.0047364 -5.6769166 5.7717023 11.520875 4.5944266 -4.606322 -0.71379995 1.6938863 -4.8485556 -1.1418781 2.4970372 -4.998796 -0.7687126 -6.626114 -5.4471545 1.8758885 -6.3264427 -3.94964 6.3260603 1.3347558 -6.000768 0.55150557 1.9079535 5.686429 6.167739 2.5478165 -1.0650188 0.065006554 5.688563 -2.0893836 1.5523227 -9.41362 1.081372 -3.1311193 -7.2359095 4.4780016 -7.5012093 0.9255274 -0.38341606 -0.7469401 1.0676649 7.262525 1.8824086 -1.2941668 0.07195213 9.446687 10.755216 -6.5991926 4.832915 8.018185 3.0361092 -4.473694 -9.387403 -7.1910667 -2.9310896 10.663938 5.147708 -3.8861537 3.2078853 -0.26158333 5.346371 3.1937225 -1.1778109 3.4489071 7.3937187 -3.1512058 4.099754 -5.386288 5.980283 3.437706 0.52275705 5.0480347	Squarylium dye III is a squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring. It has a role as a squaraine dye and a fluorochrome. It is a dimethylaniline and a squaraine.
11988273	3.5995448 3.295066 0.69550836 -3.5009131 -6.2195363 -4.2780437 -2.190474 -0.5925895 0.3025096 5.318368 9.731105 -4.0771637 0.86213386 3.486881 2.9931753 -1.3877114 8.517733 -1.6831794 -8.533883 3.3243258 -0.036752 -8.997141 -5.1327014 -2.4402397 -5.7464695 0.9378588 2.300515 9.682855 -0.7544863 -7.0005784 0.6172073 -1.0270784 -0.55372053 5.0751724 9.120224 1.7128836 -0.48274258 4.3292446 0.20264786 0.5226893 -3.348943 3.4954348 5.763389 -3.3670223 -1.038327 2.1142898 -0.76459426 -0.8325718 -3.2825768 1.2862023 5.758408 -3.1250544 1.724561 1.8602457 1.3725456 6.6157937 -2.8970385 6.5482607 -0.4838472 -1.9725236 6.064229 -3.0698583 -1.9925997 11.021197 -4.572837 -0.92426395 3.8727283 3.5988078 1.4130994 -4.7895575 -0.6260983 0.7092506 -7.8047066 -0.23736444 1.0990754 -1.0110915 -4.1632257 7.175691 3.5402393 4.4717865 -3.86867 -1.5646356 -1.1165317 7.9313684 1.852353 -4.660975 -2.4197314 -4.063648 6.6016135 -2.2370646 2.5452225 -0.79066247 -0.6899761 1.9704229 -2.6059072 2.8315778 1.2865477 -0.1520421 -4.92374 -1.6839358 4.3424315 -6.113742 -4.6492386 -0.93671566 3.8118184 3.8115335 -3.2237566 -3.7503178 -1.0917685 5.6270213 -3.7971096 3.4328222 -1.1364352 -4.308422 5.747584 -3.748434 -2.614113 2.7840376 4.153104 7.2591686 1.6401145 1.4297634 1.0744096 0.008716643 5.5277286 -8.518385 5.7873154 4.808251 -3.6446986 4.813578 -1.0846369 0.10247043 -9.107137 3.9975185 7.834386 1.386378 1.3485253 -0.6129953 10.331802 6.2163057 -0.44844598 0.7721731 0.23470347 2.8548276 2.909486 -9.776047 -7.819129 4.923358 -1.9184691 -2.4717968 -4.2361507 0.25823727 -4.8389735 3.0487907 4.025907 -0.38863537 1.981214 3.9861488 6.470674 -4.6728597 -5.322157 1.5236439 -0.64670926 -1.757325 -2.715091 -0.014101535 9.690503 6.2925572 -7.5643845 -2.2699525 0.81192064 7.16249 0.6067126 1.1173544 -3.8357108 -0.52054304 3.652643 4.1955357 -1.8029248 0.07252571 -3.122844 -1.2512245 -9.290707 0.7952913 1.8224703 1.6927118 -6.8830247 1.4187784 -0.3514688 -0.69897157 5.850991 4.1499023 3.4108663 -3.0199397 5.849638 2.5680099 8.73787 -2.0590832 3.4398193 2.268892 2.062831 4.3330293 1.2004622 5.3419876 0.8474424 -0.48490554 5.1009665 -1.9400061 3.6052425 1.7645113 0.7134049 0.7324432 -0.35285884 -5.2721653 5.490281 -0.5020439 0.49542946 -2.5833664 1.4906286 3.06887 2.715499 -0.10411425 -4.0465403 1.4225266 -3.2611356 -0.173933 -2.1502442 2.9298415 1.4528635 4.895136 0.49808383 3.0906382 0.54460925 -1.5764682 -0.014143601 -0.75843287 -0.9197888 -1.3860756 -6.5349703 -8.074876 -1.839455 0.79591876 -4.107698 1.3000541 -2.8432426 -1.0345494 -1.6941848 1.738734 -5.011039 -1.8778008 3.200117 -0.17597705 -1.0070132 2.8459418 0.25575852 1.927421 3.616971 -1.3569313 -0.0313031 -1.5070074 -4.9670324 -2.689077 -3.618172 0.1597244 -2.598163 -0.9735972 4.932575 0.11408191 4.502398 -3.1687515 0.052957848 -1.8227175 -0.5619377 6.1795406 2.3965733 1.9774089 -1.3877814 3.9670455 -2.1888382 -1.5994107 -8.339994 1.8174806 -1.0766621 2.03948 0.043508664 -2.132319 -5.4761753 0.38038963 5.654899 4.626938 5.747788 -3.2269084 6.941016 1.7374527 -2.9024987 -7.103561 1.5726668 -0.87021923 3.8583226 4.2779403	Epi-dihydrophaseic acid is a cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. It is a cyclic ether, a tertiary alcohol, a secondary alcohol, a 6-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
440667	-1.9083116 4.5347147 -1.797096 -1.457525 -3.5532818 -3.6758938 -1.8341607 1.5229529 2.3951623 0.6489656 1.6104101 -3.6591232 -1.5923516 4.4180546 -1.0749488 -1.1921157 2.1564744 0.6311302 -7.5821395 1.9280784 -1.725111 -3.725859 -2.7551785 -1.34382 -1.0599625 -0.5634771 1.1207994 3.6341481 -0.4758105 -2.4156263 1.5200484 -3.4833918 0.18166256 2.9479015 3.5078118 2.1952689 -0.3681389 1.7092683 -1.4848596 -0.20311357 -0.77921426 0.7383884 0.3297633 -2.861617 -1.8848244 -2.7944264 0.26354694 1.0405691 -0.58464545 3.7370722 3.4123144 0.5078476 1.6548148 1.999743 0.09053183 0.402751 -0.31568056 -0.6491335 -0.16537845 -0.86257803 -0.66859937 -0.82673776 -0.80615485 2.2911963 -1.623937 0.31635997 4.4506392 3.597624 0.11471354 2.1093056 0.06560849 0.9464196 -0.5592406 0.0009534061 -0.11537252 -1.7754091 -2.9240375 5.034251 2.8671937 4.3003016 -2.284313 -2.1400032 1.7574954 1.7303245 1.4029416 -1.7369208 1.9597383 0.4860013 5.4849343 -3.1112003 -0.5048495 -1.1459559 -0.93710774 0.11726408 -1.6116688 1.733919 1.8875275 1.4137344 -0.8387094 -0.18213591 0.54207176 -1.8956492 -5.0883913 -1.2651972 2.8350973 -0.03622032 -0.58404684 1.3021541 -0.4149456 0.120144874 -2.4699228 -2.0590544 -0.7026371 -1.6633064 4.089824 -0.5364 -1.6662182 -0.2836145 2.5980544 3.09642 1.4389405 0.3462004 -5.090529 -1.5971802 1.6400145 -3.384673 4.6364145 2.8281014 -1.4285237 2.552356 3.0486107 0.70702994 -3.4798481 1.6758811 7.502855 0.4949264 1.9113663 1.3001382 3.7133949 4.1177635 -1.6581126 -1.6185627 -1.0120401 3.1087031 5.195555 -2.4178634 -1.4699028 3.153717 -2.8946145 -1.0374969 2.5634637 -0.14041975 -7.6188817 1.4994569 -0.2908236 -0.5281228 5.349041 1.763857 0.82154465 -2.7731354 -1.9429886 1.2734271 -2.4796014 -1.969017 2.124498 -1.3572704 6.875501 0.9858444 -2.4888892 -1.5137836 -0.5076183 2.161731 3.2483997 -2.4334435 -2.5912538 -0.3566568 3.9198308 3.4395516 -0.7296107 1.0584546 -1.278591 -1.0571079 -4.228755 -0.54127204 0.3766904 -1.1234905 0.23326388 2.3711088 2.8829443 -0.113544196 0.7181247 2.971814 0.8640674 0.842209 -1.0128568 0.90007746 2.4742727 -0.11515129 -0.28983206 0.8108061 -0.7989993 -3.240191 0.6852817 4.235387 2.0124228 1.2184606 -0.45224196 -3.2008271 1.6775473 0.86328 2.5366719 1.209697 0.7138196 -0.2515998 -0.6169679 1.5901983 -0.39910287 0.8186604 0.6092456 -0.742979 -0.29827678 -2.7808495 -0.5107112 2.9541156 -3.6706476 -2.5360625 0.27859288 -0.25490102 -0.71906525 -0.72494805 1.7238867 1.9955014 2.1352525 -0.6807146 0.5094559 -1.3139307 1.6711487 0.26728165 -1.6351224 -2.5545366 -1.8348182 -4.2507505 -3.0098965 -0.72008634 3.1137557 -1.3076874 0.594104 -0.608347 -1.4588217 -1.4482809 4.7520614 3.0694838 -0.84856147 1.9578124 -0.02418217 -0.35197723 2.8531992 -3.3281612 0.008702353 0.25551954 -0.41655532 -3.4924767 -0.16246724 0.6851125 -1.1997417 -0.106774166 2.378462 0.5406169 1.5035883 -0.4009428 1.9616545 -1.1114341 -1.5142456 2.091267 4.6975102 3.2804232 1.0889546 -0.11486425 0.6620454 -0.986592 -5.175071 -0.9981721 -1.1909357 3.2605097 4.6780667 -2.5891778 -3.2930653 0.795859 5.3191643 1.2726033 0.28744525 -1.2657037 6.407617 -2.1741111 0.6119708 -5.484218 1.6683556 -2.0263202 0.650259 4.101197	L-dehydroascorbic acid is dehydroascorbic acid having the L-configuration. It has a role as a coenzyme, a mouse metabolite and a vitamin C. It derives from a L-ascorbic acid. It is a conjugate acid of a L-dehydroascorbate.
25244621	1.7328279 8.543286 3.7490427 -6.0480146 1.7791014 -16.443525 -4.105812 4.9251842 -0.039936006 5.5372014 9.154015 -10.205506 -3.6616461 2.9396164 3.1372888 -5.4950566 -1.1453478 1.6193202 -22.250298 5.801943 -10.336337 -10.242303 -5.260278 -13.304512 -7.646036 7.310392 1.7193558 10.799086 -6.247101 -7.0155573 0.89149225 -6.3964744 -1.3562535 9.958872 15.0069475 6.0670295 -6.2496834 15.4238205 -2.2198706 3.3224618 -6.480027 -7.721548 -1.2783067 0.40399545 -10.123819 1.2695595 0.15668175 3.8004484 -3.1199749 15.76897 10.657592 3.057121 10.986254 5.7627163 8.982789 -4.607965 -1.7088488 3.765699 -2.2270823 -5.0196724 1.1376675 -12.488408 0.5989133 12.166234 0.56582636 0.29181826 2.684616 -0.007674396 3.2946126 -6.66299 2.0248213 -0.3812843 -6.814362 5.9106684 -2.7858646 -1.5112522 -10.834403 12.446418 2.036817 5.803851 -8.237425 -4.8595695 -0.8474533 8.357706 2.9093885 -2.6084092 5.3111715 4.7092957 14.166057 -5.6774554 2.2182903 3.3737876 3.042779 -0.8878689 -1.2155406 -0.87047327 7.0990577 0.2572431 2.9511397 5.2811856 6.704154 4.434514 -11.28248 -0.4526736 -2.0261154 5.5010448 0.322842 1.0690092 4.2189016 8.063386 -10.700452 4.696037 -4.9887924 -3.4658146 9.022219 -2.7991846 -5.4425287 5.859882 10.302363 13.161312 17.067123 3.9991105 -11.785902 -3.5736623 7.723743 -22.214453 14.664245 12.777525 -5.3099747 8.586869 9.751958 -4.9504952 -7.1658773 9.18737 14.635772 -1.1580882 8.86077 -0.79570186 16.552801 5.4547997 -9.34954 1.0940454 3.0110304 5.5202756 21.023895 -14.639776 -7.3722544 16.70163 -11.0135765 0.8536072 7.568659 0.2610142 -9.15421 1.9547628 -3.1886497 6.6066246 10.962118 12.312535 19.536997 -1.677186 -15.038582 4.1482525 -8.136286 -5.27416 9.968167 -1.030487 16.851746 9.480663 -8.762987 6.3304586 8.036782 14.495597 2.5532084 -2.4858038 -3.8855646 1.3991916 19.484238 10.506866 -9.895977 -12.2822895 -4.2049594 6.375747 -10.25684 0.85231936 7.3587623 3.54365 0.06134864 -3.4149938 6.931954 7.433917 6.1376963 15.965957 -0.3303919 2.2856178 -0.5144596 3.9862452 2.8994 5.953276 5.143007 1.7184159 -5.4824576 -2.8927736 7.12243 8.748063 6.3818526 -4.8559384 -1.8208506 -1.3356925 1.1911876 4.6729264 -3.5036862 -2.3275487 -0.39487806 -8.622356 -2.4292033 2.902286 -4.5035625 -2.7799423 8.229023 -6.960758 -5.0219417 4.446184 -4.610386 7.6134467 -16.144857 -3.6505964 -9.847955 1.2440794 -2.583329 9.750141 0.51086456 5.583963 -1.3749554 -2.0035758 1.8491954 -1.8523227 15.197226 -0.37049767 -11.821392 -3.9726973 -2.1671813 -5.142028 2.5716932 -4.2463584 7.1966996 5.6791806 1.9985185 -6.5228915 -5.642274 6.767851 5.7420826 2.4958484 -1.2964566 5.8017654 3.5619466 0.3847508 5.20058 -13.478912 -8.291034 -1.6267655 0.4962056 -6.711976 1.5441657 -4.0993743 6.275889 -2.672056 6.092023 -1.731697 10.853017 -1.506532 -3.4776306 -3.758798 -0.420054 3.9572852 10.751344 16.423166 -1.5116303 -5.8944607 11.073079 -2.104827 -4.3426805 -2.3344948 -4.291546 1.3717818 16.062525 -1.1752429 -0.9715393 -3.2002306 13.178217 8.013359 10.7795 -0.8379018 14.446951 -3.7030127 4.7972913 -11.329401 0.8391076 -1.529234 8.356441 5.583893	Psychosine sulfate zwitterion is zwitterionic form of psychosine sulfate arising from transfer of a proton from the sulfo to the amino group; major species at pH 7.3. It is a tautomer of a psychosine sulfate.
71298192	-4.708388 11.354996 6.1761675 -0.8245302 0.87043047 -32.01214 3.7928333 -1.4802136 19.577862 6.9001517 -1.3312409 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123528 -39.000553 18.054811 -9.464873 -24.436455 -17.609808 -7.4707184 -14.601883 3.929462 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348292 4.6717157 14.091814 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.013972558 -18.082848 6.1123986 -3.4550495 1.5335605 -4.5805516 -0.15091121 -1.7289876 11.220744 -1.264285 34.0105 11.167075 -5.087383 16.34863 1.3821875 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675656 -11.744255 1.4459035 8.925613 -9.784117 -0.39650142 6.8724813 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053586 -27.284227 18.183653 -1.234767 3.9977782 -15.137591 -11.290183 -8.522959 4.779547 8.713711 -3.5005953 14.606106 3.592421 12.300787 -5.605903 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867949 13.357891 5.3295283 0.867089 -6.2604995 15.562379 -1.9691713 -21.835773 -0.5412487 15.731395 7.1359997 -1.8563243 2.628431 2.4493423 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.18551 -6.032943 10.139353 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.547733 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.8030286 24.303486 22.215014 -13.580761 -0.21418768 6.1074224 6.4677944 34.71614 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362857 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.96772 12.334063 -17.440271 -0.62391186 13.076534 18.565289 12.601469 -3.3289354 -5.3216224 1.2081426 19.620934 19.811417 -4.7783585 -2.728772 -17.84041 3.5631475 -15.954646 0.06965771 1.2688065 -6.714398 4.92285 -12.987372 5.554069 -1.7276466 10.400495 8.679072 4.0315123 11.050082 1.7700701 11.51711 2.7757387 1.5240257 3.4781091 3.6776226 2.1585855 -2.0777285 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.4864428 12.88581 3.4627972 -4.1271887 -12.538792 -6.450064 -8.737847 13.310067 -2.8428679 0.8708176 7.2311087 -10.158463 -3.8243816 -2.307682 -0.44485438 15.319197 -6.4171104 -15.923665 -15.511037 4.662729 7.839132 7.2432 0.4656585 4.1012783 4.7840767 3.0323296 -4.469843 1.8601679 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271264 -1.6334636 -3.379915 13.745669 4.4042797 2.8440824 -11.310849 -4.0451307 -4.274003 5.689765 5.3258686 -10.954537 9.934386 11.022848 13.71821 0.1342902 -23.461033 -10.398256 6.931236 -12.365915 -9.63567 3.866313 -1.7336296 3.0257766 -6.207918 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.2770467 1.5818882 1.3334578 24.348572 22.361042 -2.496172 -10.75801 11.457048 10.488951 0.55531275 -5.0809894 3.7071147 0.83222306 15.597942 -14.300953 -9.9178915 -7.0522246 19.819029 5.9113145 6.968553 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->4)]-beta-D-Galp-(1->3)-GalpNAc is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
10022439	-2.9842715 6.2389708 -3.1966877 -3.7749786 5.2944126 -7.515792 -11.291813 3.6251228 -1.8598416 2.2410674 7.6194115 -8.85821 -1.5395865 9.564664 4.6464715 -0.5046254 2.8739119 0.70623654 -15.096665 6.3139544 -7.830642 -3.2112083 -1.160788 -8.197624 -2.0257435 1.5247164 -1.6043553 8.994253 -0.6185081 -4.0940914 1.6676333 -0.38648885 5.740168 6.4592333 0.79698145 5.4679985 2.2604318 6.0731573 1.4324653 -3.017579 -3.127435 1.2971972 -1.5837541 -6.2595644 -1.5137298 -5.4250407 7.372965 -5.7222476 1.399375 6.158061 5.631671 -0.060108572 6.4545445 4.5107102 -0.030812249 -0.65890956 -1.8358035 -4.472033 -5.757819 -4.383698 -1.7857717 0.4219631 0.23929861 3.6241617 -0.9421046 -0.9564168 1.3818711 0.96311265 -0.67661184 5.412188 1.0003895 1.8665812 -2.443363 0.95219994 -4.4458375 0.6523465 -4.565104 9.287693 10.27607 8.638121 0.96522933 -4.5554657 0.6024771 1.4289614 -0.24455617 -0.88848114 -0.17626172 -1.1603365 13.031952 -3.7113805 -4.868645 -7.2784805 0.3633295 0.046516366 2.2588754 2.3012345 1.2366205 -1.4856586 -4.5362577 3.4449077 -0.061727345 -4.005811 -6.349096 -2.820315 2.3808565 1.6226401 2.1535134 -4.740282 2.331596 5.628787 -6.390763 -2.191759 -6.024981 -2.9554198 8.064886 -5.8524547 2.8178265 3.4877167 2.0102658 7.8163605 7.7210956 -4.0725737 -9.611582 -0.7061257 9.434488 -8.06575 11.5116 6.491161 -2.556577 3.3822548 7.303268 -1.3709887 -10.14735 6.1885777 11.586524 5.0255933 -2.4271188 -5.3858747 5.691887 7.520251 -2.7735217 -1.99472 0.1848783 5.586495 9.251967 -11.8022 -4.8268266 5.816267 -11.181068 2.4177408 9.731004 -2.6198227 -11.636863 2.9179418 -2.7205255 0.8351258 9.137467 2.445732 3.196467 -8.411079 -2.4759343 -2.0016353 -7.797971 -3.5346777 7.838593 -6.5515614 11.499996 4.871441 -3.0800219 -1.8498826 -0.033302903 -2.8134878 9.58408 -5.263644 6.716791 -5.117585 4.7299905 -1.1235275 -6.2268806 -0.7769848 7.1596155 0.39150006 -3.2831066 -4.4364038 9.559128 0.90945166 -6.763345 3.6287663 -0.2606163 1.3665546 11.190042 -1.7881628 -2.362824 -3.5166202 -5.776289 -2.8365378 -0.6675997 -2.6401324 -0.24521351 -2.353866 3.710175 -7.904685 4.205975 3.0963004 -0.4785074 2.1533177 -3.719749 -2.048169 6.542652 2.8881643 -5.4854474 9.147292 4.603632 3.0620084 6.9539247 4.2224975 -2.577664 4.6386585 -3.6526394 -1.6215941 6.0297947 -11.891169 -9.086378 -2.348612 -9.521896 -1.5041832 7.4458184 -6.052864 2.5488918 -4.169246 0.3509158 11.822988 0.8245827 -5.1440053 -2.1050165 4.0641646 1.6768043 2.3385813 1.7540818 0.7093336 2.4925454 -6.5409145 -2.374511 1.8341852 1.3053918 -0.83500993 6.2360845 0.21880724 -4.4994736 1.7489911 2.7136843 5.52763 9.663056 -1.1065594 -7.7848973 -1.3329002 3.5666668 -8.53856 2.0435746 -8.261627 -2.0642679 -3.859826 -4.394155 6.2028213 -5.916819 -0.95913315 -3.3316178 1.2111856 0.6495305 4.0989294 2.2664003 -1.6790366 3.812818 7.230717 15.577992 -5.3570204 3.2234292 3.1052577 1.649876 -0.13448739 -8.31046 -8.236074 -5.3764277 5.901991 6.343842 -3.6567907 4.7694254 -2.6977198 4.374596 -4.0879445 3.376224 2.7679827 7.6606407 -4.9892545 4.819084 -5.6692734 1.0451137 3.8173122 0.04976915 5.2045846	Linkable gefitinib analogue is an analogue of gefitinib in which the morpholino group is replaced by NH2. It is a member of quinazolines, an organochlorine compound and an organofluorine compound. It derives from a gefitinib.
6474521	-1.531581 4.4921603 -2.2761872 -1.6442796 0.95679253 -7.748334 -5.5771217 1.4924115 -4.109338 3.1976361 7.526295 -6.567958 2.2763925 8.536162 4.9910183 -0.41543284 2.9712517 0.7108301 -9.237344 4.3198786 -3.6688445 -3.7951374 -0.49081025 -6.041295 -0.38761544 0.70218563 0.99365795 8.571214 -1.6907951 -2.5295389 0.9933911 -2.4975271 2.6678798 3.3195653 2.746238 2.208592 2.6796968 1.5269381 -0.72831994 -1.7687414 -2.0259662 2.8370771 1.4703356 -4.7141895 0.87878937 -5.3330035 5.7779636 -3.5678587 0.86738217 3.5445457 6.1306515 -0.11531121 2.9943964 1.450707 -0.87006676 0.57535577 -6.2704463 -2.296068 -1.8815305 -0.27938023 -2.175264 0.47074574 -2.7567096 3.074448 -0.09264742 0.15536277 1.2887787 1.9515254 0.49737003 -0.6036391 1.0512959 1.1889969 -1.5375686 1.0578496 -0.58751994 -3.418824 -7.877375 8.8821745 6.8173175 5.331975 2.1068883 -2.020472 1.551746 0.4250619 -0.10033266 -2.7813497 -0.6847871 -4.61813 8.768194 -3.6640172 -0.86042297 -5.3847246 0.28345788 0.20324516 -0.9913751 0.10234328 1.3250523 1.1266052 -4.7658744 -0.66077006 0.8383707 -6.272308 -5.905577 -0.87451255 5.197189 3.2569711 -0.41876984 -5.1931014 2.421737 0.49637052 -3.2994232 -2.4799252 -3.8403525 -4.2008543 6.5328503 -4.589434 1.8160907 1.0902613 2.1853886 5.5964174 2.354498 -0.112546146 -2.3457415 -1.2793891 8.341183 -8.993924 5.6398277 5.275082 -2.4761078 2.6604426 2.798831 0.44239795 -7.2248693 0.90272915 7.4047856 4.02613 -1.2048246 -4.0696464 2.3214037 6.518932 -0.90517056 0.5447416 0.33409783 3.632738 8.543256 -6.9410396 -1.44692 1.7863275 -7.1149974 0.56682616 5.6192355 -3.5637386 -11.583768 3.1333873 -1.4235986 -0.543204 3.5019307 0.14183691 1.438882 -8.611599 -2.8428526 1.1411608 -0.62364984 -2.856026 6.5458126 -0.050223485 8.976805 5.4325304 -3.8856242 -4.7803698 -1.0356802 3.2775567 5.3121634 -0.053084835 0.07516977 -2.5592194 3.3790455 0.7269902 -3.467167 2.6671274 3.6194358 -0.49832675 -8.32217 -4.0703917 2.8521984 -1.6568077 -5.9325075 -0.21640745 -0.6828711 0.45678952 4.867338 -0.9413598 0.86376584 0.09172889 -3.0049841 -0.6069108 5.7418766 -1.7511144 0.41339242 1.4517457 3.6142426 -7.097794 1.6038615 3.5998385 1.412836 -0.33616972 -1.0376308 -3.554854 5.697685 1.2534517 -0.8495396 4.6059766 3.0258522 -3.1190963 3.4837718 2.4224362 0.5044808 1.0882653 -1.5091286 -3.9190586 2.799392 -7.6005025 -6.169658 -1.6891819 -5.5134335 -0.80630773 3.0571682 -1.7927582 0.6308505 -1.437371 4.416745 8.214616 3.8713427 -1.9640912 -2.9528546 -1.5249914 -3.3494174 0.1434184 -1.6011066 -3.744779 -1.3622155 -4.9889264 -3.3403387 0.4387856 0.121142305 -1.1584167 1.3065133 -0.24663514 -3.8075142 0.7182178 2.4769292 7.3351274 1.115098 1.8125471 -2.6180913 -0.13391526 4.662309 -4.6769195 -1.8762115 -4.454894 -1.7493869 -3.6388566 -5.986743 0.83867633 -8.171948 0.39986232 0.45909923 0.443953 1.4423628 4.3690658 1.4187702 -4.5808835 0.18494353 6.3008256 6.1260543 -2.8450365 3.8520505 6.524067 1.540568 -0.17331922 -9.938815 -4.281579 -4.2170115 8.266299 3.943118 -3.3671393 1.5994366 -1.1147237 6.703786 2.6103113 -0.6086196 0.9088156 6.0937 -0.68698597 1.8012358 -4.4359827 2.5191236 -2.370215 0.35535365 4.805423	(+)-conocarpan is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
54729371	0.5409628 3.5740554 -0.824737 -2.6881962 -0.2428195 -5.554874 -4.106448 2.0705993 -3.2659404 2.501982 5.9107604 -4.5020843 2.2654307 2.5452423 2.0362365 -1.5746982 1.4596449 0.3815486 -5.1106124 2.8175113 -2.750722 -2.309229 0.06825566 -5.299312 -1.0997676 -0.29329595 1.530095 5.4227138 -2.2924628 -3.294434 -1.2904016 -0.9817252 1.8036151 1.7305772 2.0230365 3.1677506 2.0000827 1.5531428 0.7383714 1.8988304 -1.2393249 0.96136785 0.6030183 -2.2856274 -0.33813632 0.37913325 3.3199441 -1.9328365 -1.6582155 0.11672459 3.9190612 0.8241537 0.1529275 1.935334 -0.89333457 -0.7283229 -2.602518 -1.2175547 -0.7079962 -0.08302244 -0.322367 0.37442002 -0.8700944 0.32851714 -1.1644046 2.0894856 0.48169422 0.7780392 0.35140216 -1.060941 2.0760336 0.8771623 -1.9145992 -0.07800032 -2.1075857 -1.9975911 -4.149336 3.4063954 4.102564 4.236777 0.5130252 -2.9444492 -0.10200512 0.31508127 -0.4247047 -1.5910485 -2.8357053 -0.46587786 3.0110257 -1.4000821 -0.5067309 -3.035533 0.8356653 0.650528 -0.17044543 -0.30215245 0.73364323 -1.7459244 -4.767912 0.58255464 0.27111474 -2.4574652 -2.9661648 -1.6568675 1.0591223 0.7972828 -0.27377537 -2.1431267 1.6106272 0.48893616 -0.9361084 -1.7024107 -3.1340346 -3.0291705 3.7962918 -1.6530391 1.2482882 2.4604158 1.1418595 3.8234096 2.0804815 -1.6543386 -0.8937923 -1.4461908 3.9409988 -3.5098214 2.4531734 4.0996056 -1.076128 0.26520392 1.5949365 -0.20195042 -4.678196 0.3587819 3.100538 2.3220716 -0.69642 -4.039278 2.7519417 2.9204743 0.29655445 0.9825594 -0.16667786 1.9613732 4.9909544 -5.538075 -2.237057 2.072137 -1.9102429 0.16442233 3.1901019 -2.5232484 -5.4113655 0.89274853 0.052579954 -0.038514197 1.1169004 0.38436145 1.7018203 -3.310635 -1.7455442 0.40509093 0.19749485 -1.4776933 4.3220162 -1.545734 4.8620586 3.429164 -2.202731 -1.5115982 -0.21154489 1.6523312 2.675408 0.101658575 0.4087663 -0.85933906 3.777519 -0.19738981 -2.3412733 -0.19855529 3.922119 -2.2168016 -5.1122065 -1.6636219 0.99834913 -0.006491378 -4.605561 0.32752818 -1.2956963 -0.3384983 4.4799223 0.3405074 0.99054384 -0.096129894 -1.7915019 0.72830456 4.6478305 -0.759326 0.55106986 -0.28111362 -0.17930686 -3.5478168 0.5625252 1.8475705 0.092319205 -0.21645558 1.5676433 -2.2487 4.4811897 0.446564 -1.1196692 3.9319754 2.4821982 -0.490695 3.9131591 -0.25000468 -1.1024445 -0.5195011 0.5692222 -1.621314 1.1750889 -1.8291973 -5.4902344 -0.038896494 -3.2989366 1.9547361 2.1516242 -0.06316063 0.7083617 -0.85662884 1.340352 5.181936 0.8161933 -1.2259285 -1.887895 -1.7441666 -1.7164407 -0.8206612 -0.9315355 -1.1396453 -0.21757273 -2.4218354 -1.3664929 0.14197461 0.247906 -0.928795 0.43150473 0.9312195 -2.634483 1.5548401 1.6128103 2.963458 0.8432116 0.2073395 -2.3072922 -1.2169323 3.232829 -1.7726079 -0.011698142 -3.9318068 0.24256383 -3.10458 -3.1059003 0.53947556 -3.866059 0.848967 1.4667833 0.24230322 0.79436845 0.7829199 0.6312765 -0.77296704 1.3474184 4.6909113 2.9577916 -0.28330678 1.8991677 2.9556239 -0.032506227 -0.2104688 -4.769307 -1.5721393 -1.4121586 3.2611818 1.0967565 -1.4372853 2.3776317 -0.39800906 2.0180886 1.7570068 1.4165655 0.58268213 2.053985 -1.2303277 0.86540926 -2.0738864 0.99287176 0.7811241 2.36238 2.7620995	Cis-4-coumarate is a hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a cis-4-coumaric acid.
24755499	1.6153244 2.9952784 2.2252808 -3.4828486 -3.9666455 -7.7023783 -0.8986199 1.7203289 -1.4867649 1.787384 3.7861133 -4.0577936 -0.44136387 -1.9001698 -2.5255015 -2.4006052 -2.3573782 -0.37898725 -3.9716327 2.1091983 -6.731477 -5.624044 -2.7576804 -4.7207274 -1.9899161 2.4419203 2.5792172 2.5563173 -1.0309371 -4.6705256 -2.6300333 -6.1740713 -0.36720362 2.8088782 2.707282 2.0089703 -0.8689126 3.6076956 -0.4717227 8.368235 -3.9710224 -1.5478106 0.4193961 0.4244053 -2.4711883 2.3592706 0.5444034 0.091352016 -3.4983318 1.6039197 6.2110686 1.3569837 1.8263786 3.3513947 3.6714833 0.554765 2.7411606 -0.13454005 -1.9903202 0.043456934 0.7415362 -2.062946 0.72533387 1.2182629 -1.7077115 1.6050887 3.6625204 0.5818294 1.1975878 -1.2394104 2.8177826 3.652223 -4.063964 -2.0480778 -4.566183 -1.8158816 -2.9984148 -1.4553705 -0.70047736 2.8892517 -3.1551075 -5.201507 -2.3604586 1.0822349 1.6862499 -3.3112717 -1.3322594 5.4544787 0.20436016 2.3186593 -1.12059 0.19966912 -1.9771683 2.1983082 -2.8818712 3.3375702 1.1062719 -1.0508282 -3.040129 -0.5034685 3.1171906 -1.0710914 -3.1544735 -3.516612 -2.896771 -2.3235552 -2.2907064 -0.6021963 -0.43229753 1.8109202 -1.602654 -2.7043633 -2.502808 0.832073 3.5883474 -0.42224604 2.039091 0.2122928 2.8811233 1.5837595 4.134158 -2.0439365 -3.4107313 -2.385119 -0.14965722 -2.1362803 4.4990916 6.3599277 -0.32359818 -0.7134552 3.8608046 0.062066734 -3.9902635 1.602235 3.2984595 0.87042713 0.95947325 -1.4092429 7.403604 -1.3367144 -0.7746067 -0.9800522 0.019813374 4.8239493 5.796273 -4.5468454 0.6816088 2.3404794 1.9908581 0.3997864 -0.31016898 0.8838074 -4.8237967 -2.152986 1.8247547 0.7359516 5.355556 1.1861448 2.0985591 0.568222 -5.5511494 2.1656218 -0.19182983 -4.4704633 0.6434973 -6.188137 4.7780695 1.6573476 -3.37486 2.2127619 -0.95586926 3.0627494 1.3678184 0.8772413 0.38113427 -0.72782856 4.858215 4.408354 -0.64993495 -6.461714 4.277177 -0.46226162 -4.13341 1.4870757 0.8007473 -1.3957839 -3.4457834 1.7386388 2.6232474 3.5031116 5.521656 6.206134 1.2445737 -0.3829772 -4.031138 1.3700312 2.7580657 1.6841726 -0.57583094 -2.88282 -4.510084 0.018747568 2.092669 4.000632 -0.024964184 -1.175341 2.6856408 1.516346 3.4886746 2.7963204 0.058867916 -1.5238966 -0.4395212 1.1276524 2.965915 -0.11620171 -4.813205 -2.6041777 1.6677983 0.8713437 0.25142428 1.2068211 -2.8069146 2.2925298 -6.109459 -1.1899915 -0.01853073 1.0482314 -3.8658593 1.6651285 0.41587275 3.5034416 -3.1105072 -0.82365566 2.9535089 -1.3235244 3.4008665 -1.9320394 -0.7139258 0.2212053 2.7321239 -0.041961342 -1.2683227 -1.1948378 3.7298691 -2.332756 -0.37864384 2.5719185 -2.6662843 -0.16848071 4.9300065 2.7273464 -1.7644063 3.1496716 -1.9287139 -0.0066971034 3.3618517 -2.693131 1.3325688 -0.41933155 2.846177 -3.3213077 1.6887417 -0.95545965 -0.7479288 2.460325 0.7468637 -0.010762997 4.4481187 -2.8090138 -0.14905438 1.0792345 3.7864141 5.455713 5.03548 1.0364785 2.6921391 -2.4216597 -3.4536777 -1.6139255 -2.0432346 -0.800592 -2.1613917 -0.99605894 4.593131 -0.43767965 0.90494525 -0.52678657 1.4481459 -0.60658234 8.659194 0.9288938 3.301714 -4.8854203 -1.5545818 -4.438331 -2.8232338 0.13842605 5.929158 1.3152721	Isocitrate(2-) is a tricarboxylic acid dianion. It is a conjugate base of an isocitrate(1-). It is a conjugate acid of an isocitrate(3-).
56927767	-0.21772882 4.538519 -2.821714 -4.687672 -1.2094434 -6.3604836 -4.1822724 -0.71621126 -5.2078276 4.896739 6.690017 -8.055716 3.666736 1.7192969 1.0787156 -3.7810748 0.9889213 -1.6998813 -11.156598 6.612856 -4.773041 -4.0577087 -1.5246943 -7.497338 -6.169467 0.87285584 1.4998628 7.185644 -4.752321 -6.9953156 0.49710378 -0.8003545 0.026999786 9.274391 3.9874706 5.361888 -3.7703016 3.9448166 1.0409952 4.3377786 -1.5577254 2.8268054 -4.738764 -0.59214777 -4.421527 -4.8623214 4.7021074 -5.0795426 -1.167536 3.8620474 7.14859 1.726901 3.90847 5.131514 5.4145336 0.73495775 1.9167385 -1.6959574 -2.8368325 -4.94013 0.478409 -6.7749166 3.8728974 8.413358 -3.8163948 0.83696115 3.9152274 2.0079808 0.74017316 3.1712952 0.85343325 5.462766 -11.656295 -0.634321 -4.196831 -0.7853284 -10.200839 3.4073014 3.5547338 8.488359 -5.9922266 -5.7124414 -2.2276723 7.163139 2.746366 -1.4362277 -0.07529035 2.5919642 11.360259 -1.8065094 -5.2081347 -0.95142806 0.013061017 6.5836163 -0.7232776 2.762379 3.6292243 -2.0813072 1.7389652 1.841197 4.752868 -2.7676568 -5.7243576 -4.392058 2.2209182 -1.2674296 0.062423766 -3.7066362 -1.0455621 9.256811 -5.146299 -4.1943502 -12.483708 -0.5487553 3.3839128 -0.66278124 2.7475028 4.137231 0.91040295 4.1597977 5.8805532 -4.315828 -2.687018 0.15387039 6.6389933 -9.15077 12.9908285 6.526214 -0.50923216 7.959101 9.03462 -0.23565409 -8.215129 9.763328 6.2077723 -4.0213714 -2.287108 0.06882465 8.759712 2.8735416 -4.764517 -2.659488 -2.714703 3.231724 10.148352 -10.523252 -2.5729628 6.3521867 -8.658897 1.4810343 2.983514 -0.6199167 -5.238364 4.451345 -0.25280884 0.27061552 6.13135 4.5953164 7.5277963 -7.9588094 -8.535456 -1.7876712 -7.0095096 -3.6821845 5.9884977 -6.502426 13.134132 8.288976 -4.4660015 -0.59101063 0.14236392 4.693039 4.322592 2.3530948 -0.16583012 -3.5338905 9.890308 8.481388 -6.181317 -9.234345 4.93531 -0.17659 -1.0752956 -0.30371946 6.1198225 1.1030143 -4.2717786 2.6294534 3.451784 2.0777276 7.2154603 2.4429965 3.3539271 -3.0012121 -2.2458928 -0.8545279 3.3447042 0.14684987 2.1596155 -2.303524 -2.218499 -4.987315 4.281549 6.2315345 -0.22180927 -1.3024476 1.6532711 1.645411 5.3745117 2.7678118 0.25436312 1.7052261 4.708146 1.1434731 3.9864264 7.7476788 -5.7859807 3.907212 2.2042503 -0.15314737 2.8154857 -3.7220175 -3.4338663 1.0939231 -11.716846 1.7735112 2.4252694 -0.5096181 -4.428779 1.1445308 2.126023 5.1067777 -5.426068 -4.8560286 1.5073506 3.3736837 1.1230117 -1.7518557 -0.892008 0.36775717 4.931628 -2.050831 1.9410561 -2.2186375 0.037808884 -2.1537194 2.9664967 -3.3734097 -2.5260859 3.5633612 4.1660237 2.5295951 3.0069768 2.1512098 -3.1681101 2.7129579 3.35515 -3.204426 1.9217877 -3.0855005 -0.19862702 -5.5278673 -6.330155 -0.16167226 0.9765747 0.20761907 -0.29163188 6.010801 4.7993393 0.6160964 -3.102584 -1.5742052 3.7502167 3.4641275 6.825573 -6.868389 0.66453576 0.9979096 -0.14945763 0.37677854 -6.7072644 -0.97787946 -5.195819 4.599666 7.246566 -0.76510656 5.072939 1.7620897 1.3846577 -2.83595 8.062884 -2.8884773 5.326635 -4.8639793 -0.34021163 -8.72782 -1.1388493 4.61059 1.8026997 3.4757292	N(2)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]-N-butyl-3,3-dimethoxyalaninamide is a monocarboxylic acid amide obtained by formal condensation between N-butyl-3,3-dimethoxyalaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an acetal, an oxime O-ether, a member of 1,3-thiazoles and a secondary carboxamide.
188966	4.256989 12.971378 0.041796803 -0.55290216 4.535958 -14.674285 -3.727462 9.399122 7.8471723 6.508522 6.6749716 -9.326599 -3.1509697 10.898998 4.587496 -0.78787076 3.934651 -0.4346897 -19.435678 8.431867 -8.8745775 -7.632006 -13.680548 -3.1285012 -9.280385 0.81316644 -3.1896179 8.284002 -0.21681136 -7.069169 1.6429876 3.5304809 3.2905507 4.296477 12.080433 0.4331681 2.3180633 7.7201543 1.5841205 -5.9646363 -7.430803 3.6232448 -2.2653046 -3.3926988 -8.145655 0.28116554 4.2300572 -0.20276567 1.2075245 3.3933475 9.0967655 -4.3341546 5.634878 5.512111 7.9456944 -3.3194747 -1.9884276 -2.3852866 -6.997933 -7.01899 1.7144892 -3.9495635 5.0740447 7.625659 -4.3444204 -1.0123546 0.474653 1.326008 3.11771 2.3372998 0.037189037 2.3625467 -10.803126 3.566182 0.39824545 1.8090919 -9.958398 8.435014 3.3143353 3.395406 -1.5641469 -4.83039 1.7242361 4.3030663 -2.714366 -0.09033141 9.926236 1.0362915 7.627732 -7.799952 -2.443907 -3.4037454 3.3950727 -2.112241 -4.50615 0.19976479 7.2761803 -2.4542875 2.3482637 -2.2118003 4.1840844 2.2275438 -9.250488 -0.69266695 3.5074105 -1.4693725 3.4798958 -1.4583541 3.278873 9.984451 -7.971897 -1.2578706 -1.8032302 -2.5944521 11.808852 -3.008265 -0.5486927 0.50870126 10.552575 5.0611043 9.53288 -0.943129 -18.332005 0.8873211 7.9214673 -9.506976 16.375093 6.6171618 -2.7005758 8.9468775 3.2637203 3.513976 -11.569341 10.798534 17.574596 1.5065321 7.6237903 -1.241321 11.43223 10.873553 2.0085793 -1.8293946 2.102993 7.3765135 13.292778 -7.183858 -4.3663573 15.531646 -13.565228 2.5947814 10.931221 1.0203009 -16.227648 -0.6827299 -3.422826 3.9339063 12.746372 11.070943 10.459982 -5.797105 -4.58435 -1.333738 -15.340042 -2.5845137 1.2547613 -8.378935 19.6301 4.406223 -5.2265224 -3.305705 4.200748 1.2044392 10.313582 -5.9337816 1.129263 -2.4944582 8.568403 0.9210193 5.843621 4.131674 -2.7286942 -0.28778818 -0.9348703 -3.8364408 9.443639 -1.2753468 0.98042554 -4.159463 -0.66451067 -4.8106923 10.58944 2.8537824 1.0771102 -2.6797588 -3.820115 4.6034975 -1.1595912 -5.3125906 -3.293517 -1.006923 -0.6885918 -4.7952003 7.8679595 7.964643 5.05417 3.6343238 0.5474973 -5.5453568 6.976581 8.161393 3.5096412 3.7940588 -1.4784082 7.061243 -1.2188941 7.834866 2.5977426 6.1999226 3.7926214 -2.9121187 -2.9008012 -13.655762 -3.7703395 3.428741 -5.5915217 -8.159429 -2.9388947 -3.119116 3.0903146 -4.8758106 -0.47030127 6.285279 -0.16466227 0.7520228 -2.6303725 1.0376837 8.58003 -2.2104402 -1.7988098 -4.564052 0.9999697 -4.746195 -3.721026 -0.47291464 6.281776 -1.1236935 -0.42586347 -4.523516 0.089254305 -3.8390152 5.0900817 4.432069 3.989761 -0.3810516 0.8625221 7.096203 -1.7653812 -13.484534 -4.257078 -1.7897711 -4.772549 -2.686327 -1.3570528 2.5892715 1.2229922 -3.8920336 1.9471827 0.5913063 -0.15871663 0.0017036498 0.97128814 5.4429946 5.891578 -5.466486 13.892502 2.6338146 2.1423397 -8.509523 -1.5865604 2.5501447 4.561018 -6.5004063 -2.5526285 0.0409427 2.6359289 -11.011404 -0.16125585 -5.6640644 2.3578913 -4.980645 3.0281467 -4.0617604 7.4414296 -4.487728 0.6128426 -6.757135 -3.411412 3.5919287 0.8848956 3.6082716	DADP is a purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a 2'-deoxyadenosine 5'-phosphate. It is a conjugate acid of a dADP(3-).
16219819	3.7169974 15.9555025 3.6507797 -5.429622 2.1368887 -19.457647 -0.7344476 7.1254816 3.3040502 5.6981983 8.060557 -10.035911 -3.31724 3.625418 0.19978885 -3.699749 4.9206214 1.7036419 -24.271963 9.127142 -10.905226 -12.200264 -6.273731 -11.9417 -10.419209 5.9284143 1.1761322 11.910058 -5.2661185 -9.009056 0.6006274 -3.795223 -0.3007112 11.038516 17.723604 4.897514 -3.2418153 17.084415 -0.3416979 4.820197 -10.628582 -2.6754646 -4.673131 -7.467043 -14.977725 0.6445482 -0.29278883 5.8178067 -1.9707118 14.540367 14.766626 1.8876297 10.310492 6.2605796 15.31118 -6.303434 -0.23018551 2.109825 -6.7689404 -6.3725915 2.0507464 -14.815886 5.5589933 18.36427 -0.31181437 2.5452702 2.5924811 0.27655357 6.7282453 -2.8323958 0.3314792 4.3620133 -14.832017 9.11511 -1.1832784 -1.0105598 -13.806426 12.715978 1.7815897 4.79419 -8.810027 -7.25729 -3.065225 6.6536856 2.2040544 -0.92799276 11.428228 6.475789 16.7518 -8.589842 1.1767628 2.7235222 5.4172206 0.8081449 -2.2398708 -1.0679609 12.942512 -1.6367075 8.874018 2.5987947 12.332566 5.6950235 -13.256398 -2.8937137 -4.998967 2.6014278 2.2723076 0.029678121 4.083001 12.826562 -10.135363 3.1429074 -6.6829443 -0.9679971 9.015425 -2.96875 -4.3506775 5.037082 11.728654 9.775252 15.763836 3.348514 -17.389685 -2.4761388 6.6871357 -22.326212 18.296515 16.566189 -4.3640547 13.925166 11.411459 -0.7510805 -12.367303 14.14311 22.382772 0.4711169 9.447418 1.1719149 22.181318 10.287159 -7.907288 0.3790442 -0.6693093 6.2523627 23.758648 -18.88536 -7.2575617 20.375881 -15.599052 4.608376 11.604319 3.6191895 -16.307104 2.6162224 -4.866177 7.699689 19.400826 17.659674 25.581152 -6.58708 -19.739025 3.3767993 -14.226306 -6.3864093 8.798759 -4.208083 25.090258 10.755989 -14.142629 5.225929 12.151643 16.978107 4.336426 0.21324247 -3.7775223 -1.0227724 21.673721 11.176353 -8.51269 -9.460436 -3.98406 1.3293902 -10.4972105 1.7418964 9.069868 1.9094214 2.4101694 -2.9322133 5.0258594 4.477931 6.629532 17.764486 3.414663 -0.053579554 -0.6588055 4.7050247 5.5622525 6.4535527 -0.19757062 1.2434244 -8.972235 -3.2633054 9.091371 11.808858 6.3859596 -1.5707036 0.2677651 2.4481254 3.5309682 11.214126 -1.8248155 -1.6257222 -0.30555752 -7.089712 -2.6740835 4.4366603 -7.7306967 0.61061907 15.852129 -4.835246 -7.0358915 1.7623962 -6.066721 11.344382 -17.673422 -5.5603333 -9.675014 3.3444855 -3.3907702 4.5674686 3.7892072 6.2553053 -5.639573 -4.3395433 -0.73488164 1.3770363 19.489634 -2.373016 -10.800258 -3.0779953 -1.6655395 -0.6200173 2.4245212 -3.5020027 10.326302 0.49762622 -0.17615128 -5.543415 -2.136032 3.4307256 7.581763 0.43313527 -4.0453215 2.8946724 5.7627344 3.7652228 4.051199 -16.23558 -7.6219006 0.9019483 -1.4952378 -7.7910395 1.1334213 -4.897197 9.925499 -2.4012275 4.2132964 -3.962191 9.824642 -6.0240993 -3.5368433 0.084950894 5.1289372 -2.5267599 12.695363 19.15131 -6.125386 -13.801756 8.914358 0.94639194 0.64482653 -5.2932186 -5.300046 -1.9985799 12.766049 -3.069243 1.8193257 -8.409247 9.187715 2.8856294 9.913851 -3.9151309 15.936062 -3.7734797 5.265161 -14.952846 -0.27977186 -0.72663057 9.170916 8.2785	1,2-dioctanoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
21120152	-2.1882453 8.885418 2.9313664 -2.881339 1.5755188 -20.790983 0.8060907 1.7767439 8.50109 3.0128899 -0.0760984 -9.579995 -9.392732 6.483787 1.9703968 -3.1202724 3.1299663 -6.9639935 -25.235554 11.797241 -7.964993 -14.2445 -10.483819 -7.6871777 -8.909121 4.0868382 1.4344319 6.431923 0.0741967 -6.914807 2.4575338 -2.3665156 3.5304537 9.967789 17.377264 1.0787741 -6.172932 10.702737 1.6290572 2.6596522 -10.951078 1.1116284 -3.1358833 0.24171966 -6.7752457 0.6072637 -2.1545076 7.7083073 -1.9533378 20.132332 6.9156785 -1.6252539 7.436202 0.95340264 13.434621 -0.2924134 -1.6139357 7.3890123 -3.1613636 -3.868352 0.91775906 -9.184913 4.363399 8.46679 -6.41087 1.5883833 4.5534253 4.8110695 -1.3038541 -5.7419176 1.5057558 6.767361 -9.472708 4.5186367 -1.8620601 -5.0879874 -13.880066 12.190169 -1.2800959 5.27271 -10.403492 -6.782581 -4.369458 4.4448347 5.8485794 -3.5494947 8.491557 4.8838882 9.971794 -3.40836 -1.3185719 -1.2139053 -1.312653 2.667896 -1.7796137 -3.9572864 5.9167213 2.186651 -0.753809 -0.99356663 9.98163 1.5484273 -12.255376 -2.0904953 6.3160315 3.1907358 -0.3885907 3.0985065 1.046632 4.4574013 -7.3008366 3.8639238 1.4748441 -2.091807 13.105531 -9.398317 -3.2734299 5.0819287 10.548718 9.299857 9.565758 3.8525774 -14.203375 -2.89368 3.8650105 -18.5935 16.402359 11.100898 -12.0997505 5.7961802 3.9230938 2.9838583 -10.065364 14.443145 20.938238 3.0143116 3.5017202 -1.6328979 17.575384 9.960086 -8.432275 0.5851465 5.007087 5.796368 22.9411 -9.790812 -9.108987 16.709167 -13.496876 3.490998 9.905772 3.4236262 -10.181156 4.377809 -1.0010391 7.8506117 19.04209 11.120363 18.21617 -4.1548986 -16.997435 0.9805806 -7.4705467 -3.8151677 5.177554 -4.4786096 28.460978 7.329644 -8.180045 0.6297098 5.84342 10.992677 7.2116723 -3.2050798 -2.7297306 -0.41087893 15.997223 11.50068 -6.8341036 -7.0050893 -6.7546797 0.49857402 -11.04448 -0.28341693 4.7994046 -0.09334561 3.1211865 -8.326396 5.676688 1.0986284 8.784617 8.281217 2.1361585 3.1617198 -1.3768857 7.929212 1.7353575 2.804515 2.8105211 0.35542178 -1.7678168 -1.1131377 6.0095935 11.862173 6.15963 -1.9963955 -1.8148576 0.6028179 1.5077126 8.282764 2.0760324 -1.6964089 -7.8264313 -4.585065 -4.4279075 7.622824 -3.854796 0.32759964 7.238235 -6.0018296 -3.4346776 -0.893677 -1.4861174 10.059724 -9.255799 -8.568139 -11.86829 2.5002198 1.3838676 6.271174 0.9925418 4.574806 -0.10100491 0.49359757 -1.0068429 1.415612 13.301425 -0.06919696 -12.032851 -5.4836326 -3.198656 -1.9750074 -0.8485397 -1.4180193 8.8455 1.0217247 -0.58554965 -7.2497454 -3.8835163 -0.86920923 5.560041 3.689915 -6.4030514 6.1015935 5.881128 7.580197 2.532017 -16.080662 -5.1869464 4.3104863 -6.1798472 -7.3295608 3.4921045 -0.58667177 4.9103985 -3.4710517 9.190575 3.9614685 9.727687 -2.922807 -1.5144492 1.1372631 1.355469 1.2743196 16.593044 14.331021 -1.3145627 -7.073873 5.331248 3.9818003 -0.94948053 -5.0029874 1.4037155 -0.34884918 11.958401 -8.191098 -5.0539527 -3.773496 11.696978 2.5959134 6.90405 -5.0841413 16.927752 -3.2900927 3.0877502 -15.915534 -1.0294632 -2.8785267 8.032531 5.0962944	5-[(alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy]-L-lysine is an O-glycosyl amino acid that is L-lysine in which one of the methylene hydrogens at position 5 has been replaced by an (alpha-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl)oxy group. It has a role as a marine metabolite. It is an O-glycosyl amino acid, a L-lysine derivative and a glycosylgalactose derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp.
440024	-0.17206989 1.0318843 -0.35480538 -2.1283517 -2.341974 -3.2044775 0.07446161 0.6307653 -0.97007114 0.73980445 1.2528559 -3.4943004 0.40187457 -0.14681128 -0.5299939 -0.9231227 0.55749446 -1.0151323 -3.5913112 1.6127201 -2.149188 -2.92485 -0.89848757 -3.0026314 -1.5060352 -0.085201174 0.7576042 3.4370117 -1.1699067 -3.016101 -0.2988323 -1.7870692 -0.4462909 2.7646213 2.2335675 3.0157788 -0.9143456 2.3126118 -0.40469643 3.4320748 -1.3518356 0.6647319 0.00842236 -1.1680914 -2.5515156 -0.016092025 0.82605195 0.21378049 -0.24381912 2.1126513 2.8463283 0.6083696 0.53077835 2.0772083 1.2832663 0.48040444 1.0269636 -0.1899696 0.25628313 -1.1895661 -0.34169954 -2.7799447 0.96298754 3.2489247 -2.1605484 1.039293 2.1924863 1.716968 0.7794411 0.2236836 0.9498925 2.6958582 -2.9544392 -0.59832495 -1.0665501 -1.7335202 -2.7672334 1.1249218 0.7804841 2.8022168 -1.4805709 -1.1318756 -1.3003538 2.6143377 1.6579521 -2.1568115 -1.1121392 0.9713551 2.7587242 -0.7840922 -1.0919659 0.049905296 0.3935686 1.9960557 -0.4956469 1.9189608 0.6835506 -0.2227828 -1.3899404 -0.17659503 0.94367653 -1.2155495 -1.6031414 -1.2101376 -1.429688 -0.83974606 -2.5481768 -0.40632427 -0.7741381 1.9426155 -0.5618165 -1.7478219 -2.9678302 -0.41714448 0.0023811609 -0.25243253 0.95660365 2.145977 -0.059695154 2.2084186 0.550961 0.3816544 -0.92907554 -0.565182 -0.14488181 -2.4823253 3.6968493 3.191225 -0.47603962 0.32418668 2.966389 -0.35603458 -3.4246778 1.7492564 1.6522682 0.32442653 -0.50448775 1.2847676 5.5056534 0.81557757 -1.5367638 -0.26170707 -1.8396312 1.7405877 2.7308037 -5.0592136 -1.7485491 1.2973235 -0.5157693 0.19830793 -0.49844533 -0.97725 -3.0795844 1.0893714 1.0768938 -0.39844483 1.951876 1.6082598 2.6225576 -1.2824031 -3.2142792 0.7706058 -0.099386916 -2.559966 -1.0389206 -1.4364944 3.5539157 2.2115192 -2.2278001 0.31217954 -0.38497773 2.5653768 1.1858835 1.386622 -1.0325992 -1.0811666 3.2920442 3.4913332 -2.4554038 -3.3826632 1.8191947 -0.69349414 -2.596056 1.3272488 1.5170238 1.0794384 -2.463269 1.3550589 0.43112373 2.0837495 2.4311843 2.9308095 1.4969525 -1.6405076 0.03863102 -0.701031 2.8566198 1.6218317 0.917575 -0.2738594 -2.760975 0.5225664 0.6034001 2.6923468 -1.2047296 -0.73562104 1.8761321 0.51600343 1.273399 1.2524413 0.56825775 -0.9730762 -0.36978352 -1.2360845 1.7090995 0.60333765 -2.0985851 -1.1983805 2.1699643 0.65576476 -0.7824163 1.8378507 -2.4513052 2.072225 -3.6195722 0.76355606 -0.9070832 2.5758898 -2.3173308 1.5026962 1.7030503 1.9171565 -2.3832984 -1.3970566 1.3752753 0.0775575 1.4327258 -0.7040369 -1.9440211 -1.1799916 -0.6358669 1.6860884 -0.119991444 0.59802425 0.77929115 -1.5494196 -0.3872149 0.18342905 -2.054617 -1.0610045 2.9689121 0.4474489 -1.3532004 0.13049619 -0.42842072 -0.6337495 1.6510544 -0.20990232 0.23422176 0.03795278 0.4645606 -2.3944352 -0.5165725 -0.18137522 -0.1880785 1.287266 1.201267 -0.36824435 0.9194987 -1.8892035 -0.5699715 -0.8757886 1.0897281 2.4115105 2.055275 0.5025142 -0.36928326 -0.27200577 -0.9908993 -0.94178575 -2.9589581 1.0061661 0.52228975 0.4506799 1.5705848 -0.4903109 -0.15696795 0.045522884 1.8572632 0.034898892 4.206406 -0.3659913 2.3198545 -2.6964266 -1.2640454 -3.6876848 -0.14735305 -0.25540534 1.9105916 2.1316762	4-methyl-3-oxopentanoic acid is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.
72193801	12.607928 25.968475 8.792926 -14.561847 5.7103343 -27.992167 -10.7795925 18.002222 -5.1548705 20.548193 30.346987 -19.589724 4.2137585 7.514865 7.187883 -14.493926 9.038755 7.371709 -41.262115 12.514771 -21.59277 -18.361618 -16.517942 -27.819447 -21.85155 14.547702 6.218563 29.571625 -14.20178 -20.55687 -0.63037914 -7.944552 -1.5856773 19.466736 33.08445 16.00057 2.491478 29.807358 -1.0775309 11.241477 -10.558856 -13.009508 -6.177868 -9.764483 -25.50241 4.551632 6.8526587 1.4504532 -7.017466 11.127058 31.11045 5.068224 21.325666 16.305796 20.834982 -13.819291 1.0804497 -1.2537279 -7.6510506 -16.290482 5.3893538 -21.751785 6.894237 26.702763 2.97392 0.86729956 8.276171 0.6417942 10.625817 -9.4704485 4.44432 3.2176251 -23.526419 10.360037 -3.7049496 6.48406 -20.906424 16.476162 11.008717 8.041472 -13.956514 -9.416422 1.7358431 19.195747 4.559624 -2.8648195 10.9524355 7.965834 27.753057 -18.225163 -0.92736304 4.284556 16.060675 -1.0618584 -10.036506 -2.0952637 14.105557 -1.1607507 9.023038 10.366761 14.767002 11.492194 -15.953745 -1.8119676 -12.198863 4.5244126 1.9225721 -1.1665797 13.955286 29.560852 -23.402416 -0.84807444 -23.982042 -8.0236025 14.635753 2.0190604 -11.562782 8.171368 21.976965 23.762188 35.619022 -1.8385078 -20.849295 0.36113432 21.425465 -44.6814 36.869118 30.2436 -6.520136 31.55681 24.087831 -10.85224 -21.149784 20.79243 32.188934 -3.543535 13.264639 -0.21805446 37.78898 18.649977 -4.5778823 -5.1156063 7.470498 20.615288 35.578533 -39.28574 -9.358081 37.649323 -30.773684 0.71654737 13.624141 -0.5034696 -31.328098 4.111218 -9.099354 7.120583 16.718058 29.48065 37.904053 -13.304354 -24.293283 9.297415 -21.817345 -16.89886 20.753696 -9.400109 27.458517 24.01977 -21.6837 6.203421 8.052827 20.632936 8.761794 -3.4229226 0.4949253 -4.7225595 35.831352 11.835267 -8.714797 -13.442035 1.840922 2.7004302 -11.2640505 -3.515506 19.448317 3.8194516 -6.6912646 -4.887224 8.60666 8.162455 15.035618 25.275642 1.7911988 -4.5155764 -4.339018 10.73159 8.484614 1.3117974 4.5930223 2.032736 -10.632783 -8.714799 13.688188 16.594263 6.2609334 -3.8695152 3.7290108 -7.877772 15.522092 9.463988 -3.867966 5.3497744 9.038511 -8.306233 2.781905 5.5017614 -4.071127 0.08149624 20.07146 -5.4492207 -7.0161905 3.2316904 -15.9459 10.990043 -35.29311 -4.16986 -12.536346 -3.4922671 -4.4408383 5.4858522 2.584939 15.07114 -7.281499 -12.215518 3.8583515 1.3496686 29.786186 -8.145579 -10.004647 -9.587868 4.243514 -3.02192 1.5528817 -10.121143 12.418269 6.2722588 1.9409484 -6.2627525 -8.03632 14.279934 22.406721 7.850448 4.9932933 2.4954734 1.8569397 1.7921013 15.34877 -24.013618 -14.775221 -10.892317 3.4951081 -13.103859 -6.9562097 -8.312382 10.47679 -2.0219836 12.419483 -1.9019707 19.403183 -8.906652 -6.655734 2.4320993 13.541436 2.102626 17.955109 20.151585 -2.0903208 -11.780335 10.764101 -2.6205366 -5.4492593 -1.1380804 -14.332934 1.3524028 21.53968 1.3626655 1.5946894 -12.512223 14.928459 5.1933894 21.613523 3.398488 18.936792 -6.36198 9.59757 -17.537016 1.4558853 10.180359 6.7004294 9.843267	(2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.
72551460	11.109571 29.099808 6.636104 -15.239505 6.4156165 -30.819305 -10.649043 17.871859 -8.28654 22.163172 31.952663 -23.054249 5.7138057 9.006737 7.7646165 -12.654905 11.841411 10.091795 -47.689598 15.870927 -20.620615 -18.188522 -16.772623 -31.668217 -23.051165 17.079372 6.4697566 33.672626 -14.61113 -20.51144 1.2908646 -7.202357 -1.0954374 21.364388 37.47238 17.987661 1.0661526 34.55352 -0.89908624 11.29633 -9.411922 -15.143478 -8.487922 -9.818876 -30.943571 2.9017656 4.9444504 3.2834125 -5.9714537 16.5024 31.94443 7.8937697 22.001022 19.078102 22.311344 -15.937132 -0.019375682 0.6130683 -6.194319 -18.98596 3.398932 -26.083546 9.166352 35.0912 2.6992157 0.44700804 6.1649685 1.422842 11.845869 -10.032352 5.1236415 2.214113 -25.622849 14.325583 -2.1668925 7.858078 -20.677254 21.521713 11.2834425 9.173196 -15.652662 -7.609139 3.2155402 24.528849 5.2056103 -2.8917992 10.99226 5.5877194 32.67903 -23.45734 -0.0360689 4.962822 20.461102 -1.2788943 -8.496627 -4.0998583 13.125087 -1.7233545 10.446082 13.010464 17.483356 12.990145 -19.275038 -1.998298 -13.420847 7.7149434 2.9391286 2.3838456 15.274288 33.28354 -24.300194 1.799208 -27.49751 -9.864115 13.340805 -1.0983658 -13.778307 12.796825 23.324081 28.08265 38.183113 1.0734794 -22.747763 0.98995286 24.248837 -49.438644 40.45725 33.88666 -9.518719 34.937447 28.123625 -13.08068 -23.135635 23.118742 37.752396 -6.702698 15.50762 1.2658218 42.846573 20.286299 -7.4180317 -4.0826735 9.448258 22.48722 40.175625 -45.181328 -14.235373 42.08145 -36.05957 1.7852331 16.29408 -2.699793 -35.4387 8.132063 -13.858645 9.687428 19.82962 34.018192 45.14783 -15.568467 -27.942146 9.063278 -25.703524 -17.700104 23.639034 -6.8741817 32.501183 28.32368 -19.591854 7.0033336 7.981074 22.70196 10.000326 -1.9385679 0.28208557 -3.8655627 41.873962 12.328668 -15.92558 -14.171091 1.6476066 1.5756458 -12.437219 -2.3018444 26.475166 6.3467464 -6.7516904 -6.920828 9.897113 10.061364 17.224482 27.53771 2.7002466 -6.9368057 -1.010936 15.91937 9.70391 3.4295652 7.567056 2.8245811 -10.362616 -8.048894 16.073185 15.253033 8.031653 -8.048432 3.6212687 -10.346603 14.444024 8.073617 -2.8943574 7.762923 12.773863 -11.97988 5.609351 6.5158277 -6.6803246 -0.14365804 22.12984 -8.56045 -9.753976 5.3047504 -17.147142 13.291334 -41.95395 -2.1828296 -17.743858 -1.9935452 -6.265873 8.790701 4.797102 15.012655 -10.169515 -12.641689 1.5526193 1.9759557 33.221924 -7.070983 -14.484133 -11.033044 1.4915419 -4.2923293 2.416018 -9.158316 11.674381 7.286317 -0.035030335 -10.114714 -9.919116 18.023676 25.67406 8.609488 3.469388 4.2815285 3.162589 0.13732839 17.425898 -27.34714 -19.454023 -11.508962 1.7584302 -16.30874 -9.951622 -9.126664 10.939704 -2.4010417 17.519817 -5.6175013 21.420576 -10.127755 -9.47402 0.72918427 11.68175 0.8227773 16.686092 26.406185 -6.465747 -12.160992 13.715965 -6.0796633 -8.68823 0.7097215 -14.15219 1.9573537 22.947493 2.429109 2.4156487 -11.664077 18.784042 7.3000665 20.489515 -1.3309693 20.919224 -5.5234647 9.458824 -19.373695 4.4224916 9.063135 8.490431 10.588957	(2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-).
94220	-0.42578936 1.5506234 -0.63464254 -1.3045136 -1.1597453 -2.8213024 -0.9433514 0.39021665 -0.90958834 0.6122988 1.0827109 -2.71866 0.07153275 -0.80315524 -0.882319 -1.087294 -0.39120692 -1.0205376 -3.3553894 1.2645422 -1.6490731 -1.7184477 -0.6072127 -1.604252 -0.98635155 0.14255801 0.46465826 1.6233454 -0.9320971 -1.9495944 0.45078278 -1.289151 -0.5508454 2.1478055 1.837941 0.9540683 -1.0861104 0.64467585 -0.08596833 1.7384142 -0.87931 0.6821571 -0.94015384 -0.7780461 -2.19886 -0.4482089 -0.13589951 0.93507373 -0.4703028 1.8370771 1.454496 0.2869324 0.12680562 0.7489933 0.74923116 0.22210646 1.1790038 -0.055062935 -0.43301085 -1.1467823 -0.122061655 -1.497007 1.5281849 1.5403296 -1.5907694 1.0547503 1.8998771 1.255635 -0.83498895 0.67752606 0.41249585 2.1019685 -2.8340821 -0.6180882 -1.1380681 -0.46936408 -1.1911861 0.21345837 0.54719317 2.713127 -1.4506881 -0.76096684 -1.2774162 1.6796776 1.2753896 -1.7554321 0.22623055 0.6290727 1.7188699 0.05422309 -1.2729844 -0.41156703 -0.9108515 1.280984 -0.44856054 1.1102376 0.088468805 0.1516666 -1.2003784 -0.048087306 1.3000356 -0.33950227 -1.0231708 -0.8094798 0.5812078 -1.2391349 -0.5771192 0.42689982 -0.77448547 0.7683424 -0.52422076 -1.584312 -1.7937949 0.40716133 1.4422517 -0.6178156 0.79708016 1.3942118 0.5980637 1.1943766 0.17966138 0.12995377 -1.261371 0.24801886 -0.10084161 -1.3153042 2.6907563 2.4274268 -0.2372026 0.22496344 2.649294 0.023149675 -1.9234439 1.3695213 1.2809942 -0.6990931 -0.8799746 0.6087704 2.9587924 0.36347044 -0.4325593 -0.8129516 -0.76582 0.8265891 2.0540583 -2.43272 -0.7945297 1.2717348 -1.0663041 0.09015267 0.11776677 -0.1673111 -2.1464264 0.6741271 0.5320097 -0.20609185 1.5426855 0.7962556 1.341798 -1.3175076 -1.736943 -0.1994825 0.17995809 -1.7530646 0.32712677 -0.86332095 3.044336 1.0626764 -1.0338892 -0.34092522 -1.1940248 2.078776 0.97503495 0.26040852 -0.2810007 -1.0287204 1.7993321 2.5138557 -1.6051778 -2.9577951 0.3695762 -0.6903779 -1.7932187 0.49436307 0.8895165 0.1512739 -1.0173452 0.45811373 1.3310118 1.3324751 2.007104 1.7469665 0.52239347 -0.98483396 -0.38692313 0.520432 1.5326097 0.98230803 0.56861806 -0.028406061 -1.0230142 -0.40625584 0.4962285 1.3900317 -0.2666101 -0.3427746 0.9253179 0.8066935 1.1577555 0.88702637 1.2308944 -0.35731217 -0.19375667 -0.039018612 0.3797369 1.2246749 -0.93144053 0.14906678 0.8580609 0.04364828 0.027421579 -0.43485162 -0.78502834 0.86680865 -2.628606 0.396469 -0.996058 0.032744236 -2.0447497 1.550731 0.4005617 1.2820313 -1.7809029 -0.33828178 1.3265405 0.37049636 1.4155945 -0.50755984 -0.35322115 -0.7469601 0.22549151 1.2204015 0.28078866 -0.05615083 0.7252377 -0.97722644 -0.70751125 0.078450546 -0.77569014 0.09159218 2.0481248 0.077165544 -0.753107 1.6206957 -0.18864188 0.9685284 0.9932735 -0.88916916 0.5708204 0.4198314 0.35564408 -1.0726341 -0.7416109 -0.0937031 0.59106976 0.8994284 1.0629407 1.1207933 1.5536959 -0.7422109 -0.11066106 -0.668367 -0.16316423 0.5207592 1.3941424 0.05784528 0.45847675 -0.08007752 -0.17665032 -0.31599614 -1.0808684 -0.29816204 0.1053119 0.4671471 1.6957177 -0.53568995 -0.2797619 0.5205703 0.7341178 -0.6519721 2.045607 -0.7624954 1.4811772 -2.0799327 -0.73644185 -2.5940356 -0.20921227 0.124583736 0.55176425 1.2795693	Lactamide is a monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a monocarboxylic acid amide and a secondary alcohol. It derives from a rac-lactic acid.
196912	-4.789343 10.784502 4.9983106 -3.6047778 -3.8297617 -26.977957 2.3066943 -1.1281852 13.112028 6.7595577 2.6539524 -7.0328383 -11.043532 4.8242846 4.6626515 -1.0409696 8.012097 -11.218185 -30.22888 15.963699 -8.607766 -24.156025 -16.139801 -8.360725 -9.049382 3.7725942 6.9634786 10.06479 1.336272 -10.691357 4.755656 -7.048157 2.1456356 13.571874 20.344908 3.601406 -7.7723656 14.359887 1.4336886 1.5597603 -14.337503 7.711661 1.3183479 -0.027963161 -6.0073476 -0.06015095 -1.3760145 11.105275 -5.6928067 26.554579 12.323216 -3.6200411 13.4087 5.2276316 17.848673 1.9268568 -2.580426 17.223944 -4.274745 -4.682997 9.315512 -11.191411 4.5397005 12.038858 -10.4508295 -0.4303522 10.290893 4.588167 -0.46639025 -8.305594 1.5042212 6.8648915 -17.16875 3.1754012 -0.9119371 -7.3649035 -21.090431 13.598122 1.8016105 4.9056854 -14.954721 -11.486215 -7.191843 5.5823174 9.526666 -6.8336296 11.376977 4.7812734 13.7596445 -1.8421757 -0.93312097 -0.93178076 -0.76134396 8.019035 -2.9038231 0.34735858 11.738044 2.4473276 -4.0208187 -5.751299 14.4216385 -2.2249339 -19.429474 -4.2260976 11.163162 2.5888944 -6.463751 3.8759027 1.2554227 9.808133 -10.508069 4.8578405 1.7882552 -2.2648299 20.202795 -13.11047 -6.352551 9.57099 13.749226 11.4923 9.120989 5.3757353 -15.362774 -5.1811557 11.620953 -22.464378 20.739017 15.182351 -15.572214 11.714722 0.6465392 10.169486 -22.32473 22.673847 28.98317 2.2446923 3.8628006 -3.8271134 28.209955 17.464 -9.887463 -1.6524965 3.922238 8.768308 28.578522 -16.259575 -10.27851 22.08864 -14.789733 1.7068291 6.6943326 7.290403 -16.470398 6.567354 4.466684 5.925953 25.850536 14.967705 26.674677 -6.9942946 -24.95057 -1.3378358 -13.42142 -1.9621218 5.6142564 -4.7279153 36.247063 9.53983 -17.225393 1.4327794 9.683781 14.924478 13.131894 -3.4594316 -5.9326797 0.8884485 24.580421 22.498657 -6.6603594 -4.622323 -12.565621 0.10659008 -15.323413 4.5564528 2.9378836 -1.8240337 1.6303389 -7.434049 7.5128703 0.54933965 12.009664 8.546079 5.4737115 5.4413743 2.457971 10.3601 7.529622 3.0633237 4.611333 2.001592 -0.2358129 0.17050017 7.931086 17.348904 7.39415 -1.8766503 1.4751859 -1.0877049 1.3611213 9.733639 6.0372396 -2.756072 -8.594127 -3.1269882 -3.3978953 11.181079 -5.6681275 -1.616205 9.177476 -5.630186 -0.92166054 2.2575147 -4.040535 15.512821 -10.734911 -10.716682 -11.967492 8.954261 1.4258975 9.983491 0.9821747 4.3440375 0.76717776 0.61021423 0.14068645 0.04506348 11.437213 0.24845801 -20.481026 -11.630209 -1.5869746 0.253206 -1.4734449 -4.0114636 11.813529 0.5643821 0.23317821 -7.4784737 -6.0383773 -1.4622937 8.452898 5.1624975 -7.74931 8.911916 6.5059276 8.300477 2.5889432 -17.151073 -6.815552 4.837188 -8.054511 -10.29509 3.0025432 -1.2125995 2.3577793 -4.424839 9.961099 7.653491 15.7901325 -6.417066 2.6665096 1.8892528 -0.8897439 3.015958 20.565825 18.756662 -4.229826 -8.70431 7.7776546 8.555117 -2.2145395 0.19031563 4.71555 1.4923377 13.951925 -11.740034 -8.320491 -2.1386557 16.233416 3.4131527 11.589498 -12.649991 26.205702 -5.3531384 2.6257346 -25.243128 -4.6323023 -5.3783207 13.159354 7.8895617	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
436438	-3.4647915 1.9686427 -0.3631358 -0.9697504 -0.93837917 -3.9474998 -4.3212605 -1.7489544 -1.920721 0.5837833 5.1754575 -5.406624 0.629115 7.4798956 3.2639754 0.12934127 0.5597124 -0.12982115 -7.082586 4.3922863 -1.7675676 -1.19266 1.5306604 -3.6322033 -1.7069031 -0.39951372 -1.641292 5.8853993 -0.8284178 -1.6988927 2.351765 -1.7064841 1.4766501 3.0529172 1.141129 3.1418014 -0.34329635 1.3616809 -0.44184038 -0.81774235 -0.58545053 2.4636362 -1.2592711 -3.6153958 1.2044779 -4.4030323 4.1078625 -3.1511436 1.5141274 2.6817062 4.024232 -1.2894676 1.7057554 1.285038 -0.1291824 0.5144737 -0.65028465 -1.4140103 -2.3225946 -1.643685 -2.8895652 -1.8190403 -1.2526463 4.069889 0.51215726 -1.998634 0.9573331 -0.37117332 -0.22577298 1.619635 0.3163102 1.61719 -0.9658581 1.2680598 -1.5382622 -0.536661 -4.3934093 5.701858 3.6818964 4.88241 -0.4642504 -2.2920594 -0.0922423 0.13976857 0.9451367 -2.1387606 -0.9251089 -2.4611437 6.9991655 -1.2273782 -2.4686708 -3.5646732 0.85455203 0.39371625 2.290953 2.581921 1.0391748 0.7032238 -1.3587868 -0.3680109 0.18989387 -3.6696074 -3.198775 -2.4679775 1.5242186 1.6970923 -0.5613005 -3.842708 0.94513196 1.5038624 -1.9322181 -3.1138327 -4.0142255 -1.0137498 3.8034458 -1.1064202 1.2661017 1.101245 0.2275461 1.3146534 1.8529335 0.3987574 -1.9716616 0.45810038 3.7100701 -5.122402 3.7248945 3.4989965 -2.7172651 0.91841775 2.2123952 0.6447836 -5.33165 0.86934054 3.7982626 1.7668327 -1.3985566 -0.83023256 2.1779203 2.49412 -3.2660663 -0.44705793 -1.9924347 0.9015884 5.4420443 -5.1644955 -0.8201311 0.24881978 -2.5235727 2.0302167 3.3064156 -2.0963907 -7.781168 2.59729 -0.42800927 2.0852766 2.6138208 0.19660152 1.6290271 -4.473754 -2.467048 -0.20346496 -1.1095703 -1.6380515 4.582497 -1.4367511 5.1470633 3.5972934 -1.4710445 -1.3163952 1.0747106 1.710054 2.3331914 -0.60815203 1.6521854 -1.4920316 2.871678 2.2957911 -3.7627165 -1.3456473 2.317354 -0.107814796 -2.9462473 -1.2924002 2.7847884 -0.8739685 -3.6468642 2.1458318 0.7226617 1.508019 0.9328089 -0.9092747 0.960638 -1.7305925 -1.4218072 -0.30674648 1.7142861 -1.4877928 0.6298617 -0.231796 1.9141226 -1.4952772 2.1494925 1.9654633 1.4273242 0.24385813 -1.3224841 -0.3756988 2.8115556 1.7141876 -0.43459362 1.7615383 -0.2252545 0.095929 1.4691622 1.2987989 -0.94152415 3.891723 0.58815205 -1.1620573 2.7113156 -4.203236 -2.5505793 -0.16962478 -4.570555 -0.83249754 3.5654624 -0.4107365 -0.8096213 -0.86110246 2.0641723 6.1702175 -0.39333057 -2.4903202 0.36657557 0.116911985 -1.593947 0.48246127 -0.73052144 -1.0046058 -0.33374304 -1.2761759 0.056550786 -0.73468196 1.0253483 -0.32201323 0.79646665 -0.57197684 -2.0435143 0.9049599 -0.25461343 2.8018472 3.650003 0.5667771 -2.1844008 -0.63691986 0.43690163 -2.1138303 0.44610745 -1.5480611 -1.4088044 -2.2003753 -2.7615476 2.4163013 -2.2537746 0.51586425 -1.3961005 0.81202954 0.41676012 1.756936 1.3841956 -3.1426747 -0.42657638 3.0753162 6.2806334 -2.0142226 2.4338522 2.5831122 1.951127 -0.496365 -5.4506316 -3.1831086 -4.7234707 4.8101234 4.348237 -1.4085721 2.5200646 0.28078663 3.1276596 -0.7825402 1.0529501 1.0971829 5.2139 -4.0090923 0.90603304 -3.0351818 -1.7811973 -0.3606093 1.0242012 3.5897336	1-(3,4-dimethoxyphenyl)ethanol is a member of the class of benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is a dimethoxybenzene and a member of benzyl alcohols.
45266567	8.448473 20.557701 5.5289164 -14.901605 3.9218907 -28.943071 -4.8656735 17.62947 2.032982 14.011352 18.402906 -24.191618 -1.884779 9.774469 3.7590253 -12.954842 1.4231365 -3.1322238 -35.025963 13.493401 -28.94461 -21.086899 -21.381067 -22.514017 -21.034422 9.812887 5.8145595 24.934875 -11.7130375 -18.61161 -0.14871085 -5.255153 -1.8895545 20.075716 25.270426 12.20491 0.30480433 20.502659 -4.984213 9.649147 -12.791889 -5.080648 -5.85424 -10.7579775 -23.86908 0.3295073 7.7374544 2.1913989 -3.673326 13.273723 25.418713 -0.8648468 13.880967 12.804093 21.225569 -7.929913 6.353432 -1.9316798 -9.109738 -14.142086 2.5189362 -19.698198 13.815525 21.697964 -2.4695895 1.7711996 11.648934 3.0611584 4.93836 0.507644 -0.6366845 10.755215 -25.318296 7.775911 -5.067623 1.6707208 -21.346292 11.206008 7.725482 10.604821 -13.36162 -8.480008 -2.465322 11.739188 4.570123 -6.6361647 16.8025 10.113224 25.945066 -9.687378 -5.019512 -0.64898735 6.165363 1.793644 -7.9090724 6.1427045 12.791219 1.1566873 3.7096257 7.509572 11.4742365 11.181386 -12.69798 -3.6467776 -4.9520326 -2.9102335 -3.7535546 0.6783351 6.08619 26.545547 -22.100733 -8.343711 -18.087315 -1.7207392 15.235157 -1.4547521 -2.7088933 3.568702 17.022858 18.984962 23.535192 1.3631927 -28.239964 1.6818423 10.49569 -29.057192 34.10949 24.813084 -3.6361303 19.083342 22.26233 -3.0001569 -22.191315 19.858398 25.265224 -0.9136253 6.6678476 2.2787397 35.921185 11.178813 -6.1803966 -6.7486324 2.7818124 20.289734 30.267115 -32.131573 -5.5195985 27.739481 -24.171015 2.7716205 12.414398 -0.6110631 -29.571522 6.0842805 -3.3848789 1.9385276 19.399807 24.748465 26.481655 -10.093575 -16.359838 4.506538 -21.396858 -17.750164 8.824945 -12.194828 30.456804 14.642654 -20.59436 -0.061049476 5.5949416 19.496834 8.026076 -5.349991 -2.291529 -11.919382 29.739403 17.004467 -8.58136 -19.071926 4.7092094 0.22521366 -9.0712185 -0.33647752 15.867549 3.693224 -4.28025 0.74566877 7.3586164 7.882744 16.223238 21.068008 -0.32203946 -7.4848046 -6.7568564 3.1752179 3.3428457 -0.3709459 -1.2812635 -1.3258107 -10.539833 -8.615622 13.941507 21.56482 3.028087 0.13689694 4.83526 -2.284664 16.629887 14.3387985 3.3965666 -0.6282446 -2.6843712 1.8073545 -3.5312295 12.095619 -7.0642333 8.578613 17.057257 -1.316885 -4.7520304 -8.350422 -11.111419 8.537891 -27.528622 -10.258141 -6.8317156 2.5040781 -3.898802 4.387679 0.4036888 15.329647 -9.824511 -10.045834 8.325144 -0.008228712 22.278147 -5.806368 -2.3963122 -5.4702983 4.163788 2.3829594 2.2019904 -9.020843 16.382128 0.7803492 0.77094907 -8.390403 -6.9699864 -0.2401638 16.88325 7.9503827 6.4067307 3.5126138 -3.8985426 6.327576 6.906419 -19.781532 -5.511165 -0.46415868 0.4998414 -9.003087 -3.9913948 -2.5392346 11.040646 0.31396288 7.8824673 3.59884 13.745614 -8.9770565 0.0500454 1.1482486 12.145908 -0.25982535 28.712637 6.601326 1.6467122 -11.999557 2.3052592 0.5491761 -2.3081367 -6.0448456 -10.772316 3.019651 20.222206 -7.532857 -4.0016093 -6.977351 11.119928 -2.7335951 22.436945 3.8182876 19.179033 -13.137889 0.12007055 -25.64607 -4.099318 9.635772 7.162708 9.907152	2-hydroxyphytanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyphytanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 2-hydroxyphytanoyl-CoA.
497299	4.9462023 7.791917 2.7163644 -7.240841 6.237687 -7.6974063 -2.6297235 7.6998267 -4.68734 4.6761036 9.667037 -9.919699 1.2977334 0.5663018 -1.0720915 -6.3009567 -3.0278094 5.811566 -15.802922 1.0726094 -7.536297 -7.9544106 -1.7422354 -13.232155 -7.1948533 9.303144 -0.6948404 11.941487 -7.7132454 -9.43149 0.2260003 -6.897462 -2.8613124 6.9617677 9.85118 8.391095 -5.0487022 20.045008 -2.6552453 7.4615645 -5.118467 -8.225426 -3.366507 -4.839022 -13.890368 1.4462595 0.7713823 2.0838876 -0.1846281 5.0029936 11.570951 2.0705993 9.022076 4.225243 9.28075 -9.826172 2.298088 -1.7075721 -2.382415 -6.2259183 -0.7067685 -14.065061 4.43008 14.957376 6.1798787 1.8522896 1.104905 -3.716232 6.1808877 -3.070121 -0.7828639 0.23432097 -7.621961 8.401607 -1.4851754 2.6899004 -6.5886264 7.26732 2.206877 5.037488 -7.6770616 -2.2721877 -0.06297637 6.8152623 1.3890947 -1.1537024 7.995638 6.5075874 16.699665 -5.7805705 -0.15461841 6.926609 8.038828 -2.6487901 -2.123279 1.4378281 6.3898964 -1.0171148 8.249485 9.278568 8.140144 6.308509 -4.9232945 -1.1689924 -13.539852 4.171841 1.8698306 -2.2625542 5.816448 14.180832 -8.300067 3.634105 -12.599689 -1.6551807 6.3255863 4.5575824 -2.7818437 4.0192957 7.23815 9.7843895 15.94184 3.047958 -12.1976385 -0.048931748 4.9181585 -23.638113 13.178227 16.389174 1.8578622 11.015664 13.65874 -8.636974 -6.826144 6.2498913 10.006524 -0.05803169 6.8121037 3.738171 18.882072 0.95662713 -8.721963 1.8242692 -0.5634489 5.8966765 17.524223 -19.03917 -2.9838223 16.517015 -11.536835 2.1860247 6.660999 0.897849 -13.069389 2.5048378 -7.172129 7.111576 7.5653963 15.683696 20.4033 -1.7551695 -11.986241 5.5113425 -9.864812 -9.745524 11.993061 -1.0439317 8.743456 12.630409 -7.2727413 10.150728 9.707506 14.878707 0.2428991 1.3888321 -3.1025379 -1.357923 22.148895 6.96993 -12.456861 -16.189825 1.4444346 2.9475946 -7.7566066 -3.2869666 9.354155 5.350452 -4.479418 2.85725 4.971091 9.694528 6.332718 18.450947 -2.855475 -1.7240778 -0.8149451 0.44341713 1.1004152 8.660016 3.7961366 2.1611457 -10.678105 -2.6936343 4.405128 4.8315887 5.2782516 -6.040666 0.5784386 -0.20679072 2.1428955 3.8085668 -5.4497213 -2.4229472 3.9673977 -9.692053 -3.1696215 1.2131793 -7.228753 1.4002208 14.314483 -4.0161524 -4.3607264 6.855765 -6.559079 4.657421 -21.764137 -1.5254526 -7.1647987 0.49897784 -5.0112467 7.557309 3.0622156 5.732706 -6.4406857 -7.944043 3.367926 0.40820256 15.384062 -0.76078385 -7.539049 -0.03777913 -0.1387857 -1.877853 5.3775196 -5.7778406 7.333229 3.3424315 1.635515 -1.7094556 -2.4094033 8.28488 5.268119 2.6661608 1.1737988 1.4241362 0.99543 -2.4249518 6.2108736 -10.330419 -7.7751746 -5.7250185 4.4905 -7.263083 -0.24248576 -8.0155735 11.587996 -0.7353048 0.90483946 -8.421421 9.229657 -4.9257894 -6.259225 -2.3402295 4.8095555 1.4830489 5.9577665 14.9098215 -4.435419 -9.005858 8.425391 -4.644403 -2.75101 -4.0680294 -6.2581973 -2.0188456 11.377944 2.984113 4.4785814 -2.2355049 6.801538 4.2467427 12.241977 4.3784533 9.099985 -3.4114256 7.46428 -10.712413 0.64968324 3.6430953 6.4883738 8.310704	1-stearoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has a role as a mouse metabolite and an apoptosis inducer. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 18:0. It derives from an octadecanoic acid.
53465640	3.9401712 8.210132 -0.8058445 -7.533363 -8.928142 -12.704042 -10.1523075 0.030366542 4.844286 7.788854 12.373477 -6.5643363 1.0573303 8.092382 2.0420282 -0.49567217 10.419704 -1.406877 -18.250942 5.2162285 -3.291505 -16.79601 -10.702709 -3.69449 -10.833867 -4.1383047 -0.27892995 20.440174 -0.28929734 -10.045445 2.8485377 -6.7227974 -4.2907777 7.4834404 13.808238 1.7182369 -1.610866 11.098635 -0.13259026 -1.0196111 -6.6202703 6.3332076 9.379642 -9.94711 -3.571909 -7.552835 -0.24793956 0.11843629 -0.92711425 9.594884 13.310175 -6.8082743 6.131736 2.5491712 7.149137 4.2530785 -3.6749065 3.4011338 -4.3834667 -1.5134778 3.6551976 -8.770527 -1.5522528 19.861963 -5.046786 3.6177118 8.624726 1.5451386 6.528441 0.9749343 -5.062893 5.759063 -12.723419 2.6535847 -0.03428329 -1.7672956 -10.587777 15.796864 4.7233405 10.922259 -9.609936 -0.688437 1.0577943 11.431105 1.7970281 -11.594424 7.117399 -2.2011216 22.817354 -5.628785 0.9755438 0.18742213 -2.6241176 3.3246481 -7.963999 5.3970623 5.297667 3.3077154 -2.913595 -4.842612 6.582368 -9.559676 -12.530351 -4.349064 2.600824 4.260798 -4.4055686 -13.435643 -6.0846353 13.5385895 -6.7041283 -2.404123 -2.8784876 -1.4223078 11.635419 -3.6867254 -1.7328267 5.19231 7.268176 8.790131 2.72681 1.3107338 -4.315531 -1.5480114 7.422298 -19.901482 18.009323 10.506739 -0.8536078 11.119174 9.119142 2.9112315 -16.69746 11.707648 17.032484 6.2506504 3.4945848 5.2196774 17.480213 10.048721 -4.048507 0.08593867 -6.572853 2.0949645 6.4592943 -19.486145 -6.1295743 8.086341 -7.8018208 -2.1071963 -3.790058 1.2693027 -14.614572 4.585164 5.761439 0.4138422 10.890465 8.983052 12.691323 -6.654715 -13.881442 3.0284307 -4.93679 -11.325055 -7.3243556 -4.0635276 21.303862 10.717411 -17.764004 0.8634861 5.4568367 13.6257105 1.4658695 6.8038225 -7.6264796 -6.379929 7.564949 12.115535 -7.578399 -5.782054 -1.7037354 4.3444424 -15.550392 -0.045823358 3.3633525 1.0813818 -10.79988 7.4548025 2.5219631 3.956993 9.819339 11.943514 3.278288 -3.7164364 6.7577453 -3.5285513 13.848262 0.6997561 1.0614774 6.5358233 -2.744648 -1.4407105 4.2345796 13.491284 3.5794828 2.4418807 8.6975 2.0753028 6.1728497 9.302072 0.12654817 -4.363876 -1.185097 -11.266608 0.9896934 5.154032 -3.0516555 -3.7898715 4.3296647 6.0014133 2.8551123 -1.4590151 -7.7335725 4.5477486 -7.7113285 -4.144964 -4.111977 4.6901145 1.4741935 5.9225616 5.7544723 5.0328736 2.3723116 -6.1246285 4.943379 6.8157396 6.4541636 -1.3380934 -8.722209 -7.26663 -4.7577605 4.7201104 -4.28935 2.443311 -2.7492087 -7.082035 -0.55554813 2.8138509 -9.097623 -7.8933916 5.1003423 1.3203831 -2.9879038 0.6251419 -1.2840258 3.289952 1.4749377 -3.1036282 3.0134375 2.9842825 -3.5640109 -2.2410014 -2.1285214 -2.1204536 -1.4474033 -1.5348029 -1.3440406 -0.102571785 5.892729 -4.6185055 0.8005874 -6.6926856 -0.042580374 10.111063 11.872188 -2.1453838 -3.7004275 -1.2813352 -2.2130466 -3.1800442 -14.4498825 -3.3219082 -3.4319057 6.2242613 3.537446 -3.891635 -5.2044687 -4.3993063 7.086344 3.6440082 9.751372 2.0413148 16.17116 -2.843553 -1.8969395 -19.913195 2.0516272 -2.2471128 2.2541208 9.720584	Ajugaciliatin D is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
6209	-0.098195 -0.155518 0.6605208 -0.923802 3.3924491 -0.3346144 -0.38895592 -0.34851068 -1.9264381 1.3224701 2.7021964 -2.8441184 -0.41072208 4.7879295 0.9952564 -1.839996 -1.4986887 -0.60051906 -5.2432165 1.0969626 -0.21348739 -2.993906 -1.077803 -0.28930575 -1.6346989 2.3272681 -1.1968161 2.854354 -0.19127467 -3.5179362 0.034890413 -2.215462 -0.54729927 0.32837126 2.1772966 1.9002101 -1.187059 5.087636 0.5679084 1.2247674 -1.423986 -1.4175956 -1.8417616 0.07893027 -2.925718 2.165351 2.3779492 -1.0636607 1.2331592 -0.03297864 0.8833661 -1.5075372 2.5460684 -1.8337078 2.045601 -1.3927023 0.3579886 0.32919687 -0.79886013 -2.1867044 0.2857942 -1.952824 2.1834867 1.44121 -0.032186218 1.223589 -0.11993471 -0.47279692 -0.15238671 -2.6093256 -0.6115131 0.46924084 -1.0986592 1.3267922 1.2340183 0.8007834 -2.5480871 1.4779618 0.63168454 1.8204997 -0.29567447 0.4464096 -0.94139314 1.3215654 0.011731658 -0.274615 1.869608 0.3936409 2.9429839 0.67324185 -1.9614526 -0.13773459 2.1435394 -1.2333515 -1.0324128 1.6642877 1.3899797 1.5940653 0.6787051 1.3669708 0.772739 0.1658373 0.27178368 0.4877507 -3.118694 0.81023276 -0.021244302 -1.2565222 2.7363088 2.6162703 -3.2386413 -0.039170742 -3.0281017 -1.4390075 3.1559775 3.2445214 0.09980376 1.4053087 -0.30429858 1.7344307 3.1677501 -0.3164795 -1.7207848 1.111812 -0.26221144 -7.083313 3.641861 4.054043 -0.5824992 2.507372 1.1316022 -2.1363132 -1.6012855 0.047100477 0.82577264 2.2254112 1.4850721 -0.41697407 4.271754 0.4960752 -2.9793403 2.1290543 1.4577602 0.30066463 3.8595195 -1.9211056 0.038376063 2.5638084 -2.3066514 0.43965632 1.8236241 -0.93381494 -5.176307 0.9300496 -2.1265488 2.2287793 -0.041110568 1.899913 4.467132 -0.19014272 -0.39911193 3.206191 -1.7126596 -2.2594647 3.0783262 -0.4234326 0.565844 3.485804 0.8201014 2.5770636 3.5483263 4.17009 0.88291556 2.2719178 0.30354416 0.9525608 5.7207584 0.89553654 -2.7353477 -2.7424629 0.3061831 0.4959296 -2.0559072 -4.390309 2.0818045 0.13833436 -3.5825968 1.8017586 -0.62921274 0.7735961 4.366558 4.1187963 -0.61759686 -0.5825391 0.54352766 0.0590425 -0.46278387 2.0137346 1.053556 0.8806685 -0.30678594 -0.95141625 0.3122866 -0.4059952 2.2037497 0.20926932 -0.06409669 -0.8928635 1.5541089 0.8512742 -1.2314146 0.61970353 -0.5240126 -0.9908463 -1.4464129 0.88860214 -0.42943126 2.4881852 2.100147 -1.4038959 -0.2861561 1.1271383 -0.8111745 -0.40961018 -2.1537097 -2.1769133 -1.6957448 -0.20558855 1.8542397 0.092015356 2.967498 1.4178535 -0.46962205 -1.2343788 1.5784372 0.10236869 1.3799121 0.07041767 -2.4899209 -0.16282913 -0.92177033 -0.22882886 0.687015 -0.715758 1.0987676 0.5145865 -0.38966805 0.8373345 -0.4216879 0.545248 -0.4605074 3.563046 1.4066238 1.261345 0.79152054 -0.66638863 0.9196955 -0.4218968 -1.4216223 -2.290682 1.4320831 -1.5926052 -0.9989598 -1.6524352 3.2752674 0.94885755 1.5294492 -1.7873967 1.902034 0.51062155 -1.3810759 -0.14536434 1.7629445 2.0072038 2.3195767 1.3020207 0.3837571 0.034116507 0.43783832 -2.3845367 -0.48253417 -1.1288986 -0.954154 0.77778447 1.6624044 -0.0050786138 1.9381114 -0.13694093 0.4986471 0.62847364 2.3710108 1.701879 1.8885181 -2.0073295 1.9283558 -3.5232928 -2.3156862 3.1630785 1.8661318 1.1972797	Choline chloride is a quaternary ammonium salt with choline cation and chloride anion. It has a role as an animal growth promotant. It is a chloride salt and a quaternary ammonium salt. It contains a choline.
50909807	-5.334489 14.546727 8.039492 -0.8853616 1.2560074 -39.92086 4.5794187 -1.6012652 24.516842 8.400622 -1.7393308 -10.167884 -20.384407 15.413698 10.852688 -5.207536 11.260929 -17.280893 -48.71419 22.699526 -11.707265 -29.758696 -21.91559 -9.351326 -18.498583 4.9328823 4.0827885 12.102085 3.637408 -11.351169 4.8936014 -3.266284 5.846505 17.439137 35.009224 -0.9071446 -10.508714 20.149872 4.059155 -0.21124882 -22.768112 7.358511 -4.4571123 2.0219276 -5.5522504 0.03520176 -2.2272196 14.048311 -1.583589 42.27786 13.805702 -6.368788 20.20112 1.6910732 30.58588 1.0281911 -8.521885 19.482868 -7.843339 -3.8216386 8.242628 -14.739691 1.3593348 11.208981 -11.848759 -0.8730649 8.213923 9.032503 -2.0975308 -16.008163 1.0998232 9.145693 -19.705395 9.290123 0.7365185 -13.669915 -33.702526 22.985876 -1.9150188 4.905709 -18.183014 -13.954118 -10.38918 5.6991267 10.6988325 -3.9951794 18.333376 4.7464705 15.172166 -7.1821733 -2.399384 -1.0501058 -1.346783 5.6539426 -3.2872355 -10.343694 16.459192 6.693393 1.0043099 -7.660017 19.24889 -2.2032294 -27.156763 -0.5944373 19.459665 9.145457 -1.8105253 3.362242 3.1841817 8.849041 -14.692596 13.132305 9.111617 -4.524048 29.288282 -19.471998 -8.6211 10.078964 20.785458 15.804026 19.01891 7.0179453 -23.112888 -7.3502474 12.41897 -39.378326 31.982605 15.367269 -25.627354 15.618831 -0.6836535 7.6860776 -24.050688 32.58835 42.72064 9.5763855 10.817259 -7.1569715 29.57604 27.51552 -17.271254 -0.08657715 7.866578 7.9145446 43.47015 -13.425338 -16.015036 31.786879 -25.720562 4.644921 18.195255 8.517503 -18.85377 7.6544523 -0.6337266 11.755807 36.86339 19.503866 38.70378 -9.066723 -35.94876 2.7241127 -16.682154 -0.64468277 11.546509 -4.813023 56.343834 14.989062 -21.306538 -0.7708086 16.138168 22.818361 15.742929 -4.692615 -6.6088676 1.7284933 24.163881 24.179306 -5.766462 -3.2343068 -22.35715 4.6749744 -19.72887 -0.050569095 1.724207 -8.362627 6.6036615 -16.5009 6.9000077 -2.3069572 12.662404 10.800838 4.732924 14.0117 2.0189073 14.62404 3.247589 1.7387332 4.1802907 4.648938 2.9441862 -2.47274 11.188233 27.018114 11.030767 -1.7059594 -5.689633 1.5854906 -0.80936134 16.373669 4.248923 -5.210002 -15.945288 -8.286148 -11.015185 16.438677 -3.5033932 1.0981833 9.118415 -12.938915 -5.006375 -3.2913423 -0.15261015 19.00968 -7.8788757 -20.037916 -19.433664 5.6265564 10.114736 8.927104 0.6908967 5.1869917 6.3561983 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025111 -27.737177 -12.434487 -7.4721127 -3.3159003 -1.7806537 -4.0834846 17.204893 5.5906544 3.3327239 -14.256273 -4.9001575 -5.0731974 6.8342853 6.5187616 -13.70684 12.01067 14.021449 17.213692 -0.10337681 -29.516893 -13.22156 8.518759 -15.510543 -12.188063 5.189349 -2.1000264 3.9491897 -8.15564 14.316544 10.46313 19.726837 -3.4298432 2.2835474 0.67310256 1.7724327 1.4183637 30.670378 28.174494 -2.8859713 -13.588753 14.273718 12.90476 1.3131695 -6.6680593 4.2055163 0.78443456 19.563894 -17.80197 -12.42387 -8.933017 24.672403 7.284226 8.295133 -11.562255 34.55385 -3.1202736 8.539689 -29.114931 -4.6610575 -8.136743 16.144217 7.2678695	Alpha-L-Fucp-(1->4)-[beta-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino pentasaccharide.
91856598	0.011476815 7.764679 1.0888904 0.07809621 0.09928907 -10.545665 0.713616 1.510775 4.904711 2.127463 1.308088 -2.935524 -3.8889182 4.110612 1.2748818 -0.20877391 2.3041286 -1.9456201 -12.732969 6.371899 -4.568785 -7.7351556 -6.614535 -2.7845318 -5.5510383 2.2513206 0.64103365 3.639165 -0.13763556 -3.0243742 0.9108577 -0.6106159 1.2360109 4.5029855 8.438433 1.3600496 -1.0273147 4.9639297 -0.43366838 -0.8890796 -5.906363 2.0521572 -1.9113324 -1.5561359 -4.078483 0.2986726 0.96467483 2.170305 -1.5506618 7.1742387 4.851989 -0.8576546 4.2054663 1.2092257 6.7444983 -0.19608667 -1.1684246 4.0143433 -2.7061381 -2.709622 2.2150521 -4.913099 3.1891277 6.0363216 -2.1512384 -0.20674783 2.6778643 1.3575834 0.9005492 -1.7882589 0.52020025 3.7104416 -5.406181 2.350061 0.74844384 -0.99224156 -6.9688573 5.4685173 0.18534361 1.9526038 -3.0913565 -3.6996596 -1.5515574 0.7313682 0.8862259 -1.6374744 6.4932966 1.8752146 5.429468 -1.9766897 -1.0301422 -1.8992977 0.73225415 -0.017883286 -1.2929331 0.09456436 5.4913955 -0.0006344244 1.3974261 -0.74745005 5.627498 1.2049167 -6.799375 -1.5798414 3.487258 -0.008582264 -0.1805142 2.5588489 1.752246 2.7089994 -4.037395 0.025707826 0.6769676 -0.6047702 6.930951 -3.451932 -3.3752158 1.1346049 5.0359254 2.9443684 4.3555737 1.7780627 -9.32676 -1.1479348 2.693994 -7.4565 7.4180975 6.1400943 -5.3984404 4.558631 1.1575395 2.7704415 -6.221052 6.687319 11.473252 0.056955095 3.9878113 -0.93051076 8.61276 5.522574 -2.114179 -0.42023662 1.4237467 3.1232748 10.245975 -5.248539 -2.810327 8.222002 -6.3485928 1.1042813 5.2523565 1.9066753 -6.978795 1.2032303 -0.33864665 3.693561 9.685711 6.4554634 8.616487 -3.389744 -6.9385786 0.8875743 -5.7349706 -0.95999205 2.7618556 -1.9995362 13.074318 1.6901299 -4.5535555 -0.19870085 3.8821995 5.7547398 4.4763613 -2.1728263 -2.102647 0.5848195 8.494612 5.6175838 -0.11941111 0.076791644 -4.6664367 -0.3965898 -5.20803 0.03238319 2.5629954 -0.64881396 3.2990096 -3.2533157 2.3154404 -0.1602597 3.4070027 4.503258 2.0820227 1.2056543 0.25971508 4.420797 2.8969085 0.9145384 -1.1897594 -0.39677235 -1.5229131 -0.6306875 4.672161 5.454346 3.6953804 0.7190362 -0.6214823 -0.3730831 1.4171073 4.247792 2.8756196 -0.3151194 -3.268324 -0.632447 -2.0818603 3.3994648 -1.2874665 2.3563464 5.333107 -2.4654899 -2.1893072 -1.8198524 -0.24448073 5.705722 -3.6278577 -5.6733613 -4.131381 1.7378836 0.36852843 1.1417211 0.6200631 2.5781772 0.16439524 1.5688295 -0.8457572 -1.5897225 5.6821856 -0.5152325 -5.5052013 -3.7271974 -1.5931692 -0.7572101 -1.2737869 -1.0882261 6.674508 0.43135482 -1.1807706 -3.1033664 0.019780278 -0.8420118 2.7631571 1.7712884 -2.2040877 3.141411 2.7766201 3.7229967 0.24755986 -7.8907905 -2.9923482 2.6317015 -2.6721299 -2.353089 1.50182 0.15140748 2.2547054 -2.1967456 4.152004 -0.059397988 3.4522405 -2.239631 0.63555825 1.6515712 0.06499685 -3.0710824 7.8783226 9.058323 -1.0297192 -5.8134284 2.4586837 2.750002 2.2779348 -2.0993629 -0.65800136 0.26922333 5.070546 -4.7985797 -2.561578 -1.6251758 5.132816 0.8358974 1.8766816 -4.56066 7.8925323 -2.695378 0.8662045 -6.2351 -2.4993098 -0.72622263 4.4311776 3.2568464	6-O-phosphono-beta-D-galactofuranose is a D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. It derives from a beta-D-galactofuranose.
126843497	0.25701842 8.159072 0.22348869 -1.5184318 -1.7829114 -8.546461 -0.92575294 3.0756843 0.23524658 1.52055 4.6102643 -5.2968473 -1.2666239 2.674947 -0.028886423 0.066710174 0.085689664 -0.51748276 -10.082798 5.114747 -5.7532425 -6.1783 -3.6201856 -3.8450797 -4.582814 2.0986085 0.9243501 3.1926763 -2.2216558 -4.861279 -0.20812307 -1.5771439 -0.091657266 4.195629 4.8645635 4.1775303 -0.47228366 4.322112 -2.221676 1.86375 -4.1826415 1.1186892 -2.426546 -2.7111604 -4.773946 1.8127304 1.4831676 1.4995396 -2.0888596 3.1711397 5.461889 1.2020371 1.676911 2.6899552 5.0412493 -0.1991254 0.889181 2.244361 -2.3369474 -3.2664456 0.5180464 -5.301461 4.907564 6.5358567 -1.9793447 0.8928195 2.93036 0.018021151 0.45645934 1.4533788 1.6189902 4.7891107 -4.96648 1.5743489 -1.6944193 0.07532121 -4.5844684 2.0963979 0.6826387 3.1818895 -2.3751478 -3.4927478 -0.20085286 1.5083747 0.37911874 -3.9107044 3.6753252 3.3849401 5.808346 -0.49342266 -1.2155842 -2.937931 1.0773544 1.045568 0.039115474 3.5539634 3.1855805 -0.74210525 -0.66381764 0.48278013 4.711327 1.6406223 -4.7438245 -3.96679 -0.35940832 -3.5477815 -2.7262502 3.0944433 0.6414681 2.2447088 -2.417031 -4.0430903 -2.8957255 -0.13412827 3.1129298 -1.226791 -2.3788304 1.4627132 2.7562227 2.9688706 2.750276 2.1643739 -8.083368 -0.091077104 1.6017524 -2.7218027 5.729327 7.106447 -2.7237623 2.4856517 3.2066815 3.0890014 -5.073685 3.487644 7.5621977 -1.465595 1.1765814 -0.4563455 8.938859 1.0579363 -1.5022699 -0.5071649 -0.62612295 3.698425 7.89145 -7.411859 -1.3204323 4.995694 -2.7405233 1.7480714 2.9046779 0.21489577 -7.727498 0.95923465 0.98020196 3.023344 6.187006 5.387184 5.9419827 -2.1744006 -4.422184 0.7074344 -3.61779 -2.423702 1.5325019 -1.7658116 8.985114 0.11724369 -2.7232244 1.1941932 1.3403611 5.5517282 3.4926093 -2.1986065 -2.7712917 0.113716274 9.250644 5.3997974 -1.1147449 -4.333432 -1.3927007 -1.7145169 -5.546221 1.5262566 3.5621037 0.9829331 1.0603169 -1.1652001 2.9392865 1.2169229 3.1993077 5.272907 2.6650853 -2.6804698 0.5322597 2.8784866 3.0010114 0.96500254 -2.3729968 -2.0934746 -3.337704 0.86213636 4.03029 2.5197818 3.212765 0.501629 -0.379844 0.58667 3.3096297 2.842305 3.9975553 -0.81892073 -0.86438805 1.0339054 0.13431098 2.289513 -3.0612557 1.7517979 6.4189544 -1.5551548 -3.0014758 0.05720539 -0.523352 3.7398114 -5.054415 -2.1647024 -3.218147 2.9781573 -3.0487776 2.4763691 0.9457141 3.5591846 -2.4446547 0.7870205 1.0542676 -3.3548145 2.8011808 -1.0174339 -3.645208 -2.7669013 -0.1797155 0.29466712 0.75664717 -1.3822198 6.0009823 -0.54305243 -3.1766748 -1.8296336 -0.21995611 1.0801926 3.8814394 1.7605646 -0.44345015 3.259297 -0.34557635 -0.029999254 1.3147835 -4.169737 -1.0161296 2.58278 1.1289451 -2.907542 -0.21680306 -1.1606505 1.1998702 -0.07656665 3.6926808 -1.1455233 3.1376686 -4.620564 1.5571489 0.83152205 -0.92122126 -2.1168935 6.7842193 6.322746 -1.9527898 -5.898234 0.121439636 0.55627334 0.8372364 -1.062528 -0.7764146 1.0564376 5.785099 -2.8741102 -0.3521768 0.18578695 3.7951016 0.79274994 3.65944 -3.4454741 5.1240125 -5.6629996 -1.0184565 -4.4066806 -3.7264829 1.3521746 4.5060105 3.237917	5-phospho-D-xylonic acid is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. It is a xylonic acid derivative and an aldonic acid phosphate. It derives from a D-xylonic acid. It is a conjugate acid of a 5-phospho-D-xylonate (3-).
5284472	2.4936533 7.9819303 -3.593157 -4.561252 -0.6818193 -2.554973 -8.901208 4.881732 -6.5628448 5.007197 6.009212 -6.782829 0.7949483 7.9207535 2.226047 -1.9543297 5.226729 1.9551823 -5.6843133 3.1627035 -4.057369 2.4447894 -4.4206142 -6.3440394 -0.24893892 -0.7747493 -0.6292077 9.958953 -3.7679207 -4.361829 0.031132862 0.53249496 2.019689 3.2684991 1.8934329 1.5675468 4.303978 2.4273996 -0.93310106 -1.0822797 -3.6659093 0.9392639 4.1855497 -2.897542 -2.8566284 -1.6670196 7.8874583 -6.619973 -2.6051834 0.9211959 6.656621 -0.5466719 2.9310515 1.9121296 -2.5242095 0.22553934 -3.3548918 -4.1890774 -5.4155025 -0.48778024 3.1699147 -2.6038508 -1.1808614 3.9113464 -1.7487171 2.8386521 -2.5987918 0.09613709 0.16479969 2.361797 0.080096066 2.2004378 -3.1228101 -0.7428681 -1.3317268 -0.76496744 -2.1094508 7.3205795 6.6843896 6.530357 -0.55627257 -3.478217 1.3044437 2.3399415 -1.1154525 -3.6210096 2.2209554 -2.6297042 9.657836 -3.2135189 -2.6814873 -6.3035355 -0.7250021 1.8322091 -2.0285938 3.8893664 -2.2762883 -0.67591363 -6.2667427 1.0454953 -2.3863044 -6.5456147 -6.4520597 -2.6107645 2.7332978 1.7357181 -0.66217357 -4.533785 0.7955354 2.550563 -1.3186773 -2.1183763 -3.590176 -2.3719413 7.5032845 -5.070554 2.9244244 1.6193321 1.8955178 6.3769693 0.16222556 -1.5659878 -3.1097379 0.55119073 6.932246 -6.508119 6.819073 4.771819 2.2522287 3.6821942 4.9369683 1.1315967 -10.050585 4.3059626 6.614008 1.870201 -1.5256821 -3.1727376 1.8606329 5.2874203 -2.582598 0.28248644 0.89096004 4.056951 6.5988064 -6.8692937 -3.1194203 4.414214 -6.975798 3.129862 5.626779 -4.874782 -9.268051 1.9154073 -1.2729425 -1.4288117 2.0358691 1.6872051 2.986046 -6.591598 -1.6033479 -1.8939596 -7.2845783 -3.5694265 1.9868156 -4.8399005 9.97583 5.072361 -1.1534775 -3.407504 -2.492136 -3.8953 6.3144636 -0.72942567 1.5942692 -2.9426265 1.0476558 0.738319 -5.9526453 -0.22157341 8.068519 0.2925635 -4.0239453 -1.2858121 5.095206 0.54053 -4.6583548 2.870771 -3.196867 1.2009145 8.841602 -1.3214725 1.1058059 -2.4349704 -6.1952543 -1.9939871 1.7493734 -1.9338325 0.24615017 0.8621191 3.6039636 -7.826081 1.6081276 3.8307502 1.4655769 3.24345 2.9969027 -2.6776197 5.6781335 6.064216 -0.026057139 5.938697 2.562239 2.2961597 5.947419 0.83849245 -0.3270982 -0.26803514 -1.2130561 -1.4205928 4.940141 -9.387301 -6.987031 -5.3230467 -7.215814 0.38440573 4.7074003 -3.8824403 1.8451698 -1.9528695 -0.15493922 6.021919 2.5223997 -2.2569065 -0.03963256 2.699464 -3.1298602 0.6687832 2.192724 -2.4592676 -0.1836412 -6.3667808 -6.4107523 0.04035675 -4.520543 -2.5904558 4.173657 1.7833494 -6.1405587 2.4530163 4.2462363 6.3279953 6.98586 -1.3652415 -4.5591583 1.8098104 3.9481642 -4.9895864 -0.15148404 -7.8198566 -3.501607 -1.4501342 -5.662959 4.3024516 -6.1578135 -0.85799724 -3.1391597 0.05788341 1.605998 6.1520367 0.14287359 -0.4950629 1.6403784 6.6847076 10.200579 -7.0238113 0.6609672 3.0517051 -3.7357771 -1.1416264 -8.92722 -5.459343 -6.462505 4.679716 2.3550668 -4.6361217 3.3687441 -2.0087073 3.0964868 -0.7828826 2.4567435 0.69366705 6.427608 -2.0936155 0.8816465 -5.779615 1.0549985 1.6121701 -0.13704064 4.190444	Triprolidine hydrochloride monohydrate is a hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine hydrochloride (anh.).
118797938	-4.3669744 8.291124 -3.7377946 -0.2725493 2.2133842 -7.759327 -14.196745 1.1972657 -5.9358788 8.015555 10.485405 -7.063137 -2.977526 14.348014 -0.31233275 1.2362897 12.45162 -3.03167 -16.115046 8.843991 -15.869821 -1.5669537 3.3102813 -9.758243 -4.0319247 -0.38482374 1.4805864 9.994422 1.3927599 -3.5155005 -4.83777 1.1477045 7.490692 9.156996 -2.6654816 4.075375 13.986992 3.110734 -4.3995495 -0.4199178 -7.5647264 1.6898229 2.7528033 -6.092121 -7.8252296 -7.2471433 11.479936 -7.5808997 1.133503 1.5725744 9.191786 6.102125 9.667533 -0.927423 -2.976964 4.2717376 -3.0767472 -10.289152 -8.077196 -2.8953745 3.986 1.4180881 0.11186905 1.8407863 -0.48717165 1.8451799 3.2267036 2.4569016 4.039926 3.9279783 -4.2025433 7.7275467 -0.48660004 2.854853 -3.7068903 -5.6149287 -2.4259353 7.6842394 14.463857 3.6844864 9.991813 -4.7341337 1.110093 -1.4907274 3.4125473 -6.003609 3.7431154 -0.5447587 15.270918 -1.512867 -8.772971 -14.685267 1.8971542 1.615083 -0.9555781 3.1168647 5.172437 -0.20917475 -8.643968 3.5265632 0.81150943 -5.2199388 -2.13189 -2.0365615 0.13493226 6.393334 0.9368272 -0.78441435 3.3886745 5.914043 -8.030553 -3.4012086 -2.7949507 -5.227019 3.4237986 -8.468661 -3.398881 1.6695127 1.557599 6.039736 7.069731 -7.263269 -9.999722 -4.587168 6.860931 -11.81455 12.475083 11.97766 0.85494673 7.9935694 9.219098 -4.2430773 -16.875631 8.326705 12.810377 9.155948 -1.6141499 -7.881358 0.95878565 7.0762234 -3.2408042 2.9819753 5.741973 12.677825 16.611149 -15.990883 -5.881193 7.5453496 -12.358541 4.7041955 9.213893 -11.850293 -12.940871 7.0178604 -4.895279 -3.027408 8.407453 5.161351 2.1888874 -9.667554 -1.1396207 -1.9581754 -6.6063337 -3.4042127 0.2770431 -4.862758 18.717676 1.7932748 -7.0874534 -7.1479454 -4.163306 -1.0240328 15.785049 -1.2363702 12.226008 -11.483756 10.615613 1.3420413 -7.1716533 4.413941 15.89626 2.2683167 -6.570835 -5.1214485 11.808808 0.08872839 -12.926044 3.624582 2.3479385 3.6737628 18.174358 0.441847 0.5820519 -9.476299 -4.966123 -2.785168 5.027097 -2.370162 -5.5427575 5.4833407 4.7677903 -8.097201 2.7358406 4.467417 -0.58027965 4.5032916 -4.4121485 -6.3778005 10.257653 6.341519 -3.502071 9.356545 2.0669374 4.517452 10.253086 5.9222884 -6.0235715 6.904351 -8.914912 -5.456011 8.679072 -13.21008 -11.510103 -9.983138 -11.147867 -2.9414647 5.6383133 -1.8055223 3.3841221 -3.7454715 8.245279 20.657507 5.267688 -3.9106874 -3.8086545 3.894355 -4.0363116 5.534883 3.0452816 -3.1069708 1.5815578 -6.380388 -6.344463 8.389697 -0.3427274 -2.2120593 9.240013 5.048102 -12.142226 1.0624939 5.9677224 16.224758 12.108474 -1.4604478 -13.5686035 2.6593664 6.9483395 -11.868778 1.143929 -8.327318 -4.7865963 -0.68023646 -7.500059 3.3761513 -12.373582 -5.124478 -0.66968036 -0.30392703 2.1883795 5.4440823 6.0189137 -3.8479822 6.823682 10.7473135 23.192568 -7.7085233 3.637786 5.4597697 -2.6503348 -3.063887 -17.626287 -6.352084 -14.453748 10.191726 7.043558 -4.4617825 -0.52618456 -9.504192 5.2265387 3.5766394 5.7696037 4.746952 13.551281 -5.381627 6.1448665 -12.723204 1.5903949 8.232428 2.5992777 8.014258	Tarocin A is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by (naphthalen-1-yl)acetyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is an oxazolidinone, a carbamate ester, a member of naphthalenes, a member of (trifluoromethyl)benzenes and a dicarboximide. It derives from an oxazolidin-2-one.
2972	-1.0772774 1.4111496 -1.9368988 -0.9456582 -0.5995638 -2.7550797 -2.502862 2.1070547 0.65496904 0.65885997 3.3108187 -4.3930287 0.004828073 6.6476445 1.2825291 -1.2301315 2.6006978 0.22183824 -4.7123756 2.3890648 -1.5760924 -1.0649747 -1.1250808 -1.0821098 0.55540013 -1.3106806 -0.29032433 3.6046045 -1.491648 -2.82749 0.3104357 -1.1222231 1.2983658 1.9475508 1.0360613 2.105236 1.8918965 0.119821236 0.088292174 -0.69112575 0.59947425 1.4655555 -0.14850925 -2.6823707 -1.3251256 -0.1306757 3.4150043 -1.4135813 1.8461127 1.714486 2.8899465 -0.8877808 0.9253226 1.9001822 -1.1755015 -0.63721144 -1.4682748 -2.9119503 -2.4636872 -0.9621976 -0.39953977 -1.4319915 0.14666283 0.5556906 -1.4731522 0.18953104 -0.32880765 1.8541877 -0.6930629 1.5278329 1.0076392 -0.8827358 -1.2950739 -0.33737952 -1.289069 -1.3484348 -2.8267908 3.0122943 3.263238 3.1753407 0.08737282 -1.8239428 0.17805119 1.5449035 -0.58377886 -0.12792778 1.3837438 -0.4105382 3.349847 -2.8851395 -1.7762734 -1.8962091 1.3464276 -0.053616524 -0.17137562 1.9848857 0.3187675 0.88547504 -1.5127546 -0.05189372 -1.1510906 -3.0175633 -3.2939055 -0.08072196 1.4629067 0.08638352 1.2088201 -1.4534266 -0.5848368 0.97429365 -0.7293613 -1.3019859 -2.0424132 -1.920745 3.125368 -1.1816605 1.3774419 0.29566994 1.5324587 2.6276982 1.0719819 -0.30218947 -1.5006518 -0.38408703 2.3561273 -2.1601944 3.2466466 1.9247236 -0.21706426 2.1619446 1.9346614 1.1997008 -4.197115 1.0034057 4.301694 1.3777738 0.6260313 -0.15845901 2.2973735 4.415847 -0.720278 -0.9339034 -0.8106908 1.6415671 4.8084884 -2.1274836 -1.1682462 2.2824838 -2.5005662 -0.0710296 3.367838 -1.7912484 -7.320193 0.73283315 -1.5055537 -0.48654726 1.9128753 1.3345857 0.99596107 -3.2360125 -1.4339656 0.42740032 -3.6966028 -1.847759 2.595364 -3.3766313 5.7427735 2.8626614 -1.6143117 -1.5081416 0.4118134 0.3340908 3.7359667 -0.13200101 0.39689013 -0.9649169 2.140002 1.372278 -1.4384181 1.4141314 2.5819037 -0.9645449 -2.3527963 -1.2740562 1.995437 -2.3425786 -2.9998906 2.3791547 -0.9117317 0.42139128 3.7987041 -0.44563693 0.1486417 -0.5318069 -1.6155576 -0.16731253 0.015288949 -1.508471 -0.5936417 0.10200111 1.1788609 -3.5078766 0.040099777 1.0925485 -0.16317947 1.4481102 1.8166428 -2.0993783 2.7846014 1.2511457 0.22678028 2.3907852 0.8141838 2.5270214 0.88766146 0.8641496 -0.080314845 2.5293062 -1.2612871 -1.6392161 0.57650506 -4.8749332 -2.6804967 -0.9059738 -3.0543387 -0.23242524 2.3115795 -1.7656617 0.040088665 -2.7288334 1.532884 3.3418102 0.24104474 -0.463525 -1.1175091 -0.689012 -0.9203584 0.11503184 -0.26835197 -0.9338734 0.28550777 -3.0371993 -3.1325662 -0.48832777 0.66343945 -0.9570296 1.8981603 0.4785716 -2.0955675 0.34559974 1.4698256 3.310614 2.1505892 -0.466332 -1.914965 0.014344528 0.82937837 -2.161092 0.22337994 -2.2259398 0.1878517 -1.4734086 -2.8050563 1.0611688 -2.8559475 0.48919594 -0.33760095 0.81156194 0.06522329 2.29583 2.2722967 -1.504241 0.43658587 3.7517667 3.5274248 -1.4065831 2.1205928 1.8358878 -0.77025473 -1.0026481 -3.5219016 -1.3294792 -2.7134185 2.6530235 2.1238847 -1.7717911 0.75222844 -0.14861849 1.8317618 1.0662099 0.8757404 0.022195503 4.0556664 -2.3912141 0.16633935 -2.9915178 0.059877656 0.5298391 0.45760348 1.3103858	Deferiprone is a member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has a role as an iron chelator and a protective agent.
138453917	0.44872385 2.7957397 0.5712421 -4.157632 1.8673754 -5.675709 -1.9053503 4.377805 -2.1707458 1.6511127 1.7591218 -4.4990044 -1.2024693 -3.0867977 -3.4459672 -2.287412 -1.4312388 0.3988019 -4.838235 0.9905111 -5.0860643 -4.4902186 -3.5791314 -5.7767653 -0.57134753 3.7734041 1.3248305 2.1345413 -2.2684565 -4.8205495 -0.28271118 -4.117638 1.0728809 3.7977848 2.4837992 1.9369786 -2.7982721 4.77841 0.020237645 6.590107 -1.7607883 -3.2808182 -0.92104286 0.29235888 -6.316078 1.1211225 -1.5703192 2.9743214 -2.1899724 3.8462918 2.5173666 1.156455 2.1894047 3.3914752 2.7720146 -1.6535839 3.9129126 -0.57806337 -0.8861966 -2.950715 -1.0925223 -1.474853 4.992401 2.7965717 -1.6285012 2.099345 2.3727024 1.7232784 0.3614808 0.61347574 1.2616202 3.0504467 -5.1787214 0.5179636 -3.908646 -1.02277 -2.4565892 0.78731966 1.1151422 3.8090096 -5.5625405 -3.6765223 -2.42704 4.0541883 2.6857805 -1.8316941 0.31134883 4.453225 4.7098713 0.18041402 -0.8558421 2.3675604 -1.4762849 2.3562474 -2.4239423 0.28442425 0.6340531 -1.3622043 -0.5416425 3.3475938 2.2426746 2.602052 -2.735009 -1.8550285 -1.7479547 -1.3170651 0.35333097 -0.62904173 1.019506 4.5101686 -4.360361 -0.7060223 -3.9582636 0.6649955 2.539816 -2.3546762 1.4569951 1.3267959 2.2052827 4.1743717 4.452444 -0.10767768 -5.0339165 -0.54300857 0.8673287 -4.8281054 6.0574093 6.772937 0.10442254 2.5563269 6.8105063 -1.4506576 -2.1687396 4.7514267 3.9362628 -0.7997041 -0.25926584 -0.10363859 9.132031 0.0923191 -1.0072935 -0.722881 1.9496591 5.3077536 6.004374 -6.6000767 -2.841833 6.6688466 -5.2114015 1.101816 2.640182 1.2218658 -2.5160627 0.5001238 -2.1688988 1.6313989 7.26786 3.3471837 5.861345 -1.0331284 -6.7218904 0.59720004 -4.075541 -4.713418 2.5942507 -4.5686336 6.0770016 3.396326 -3.3591676 1.9706608 0.5606698 3.1352801 0.80702823 -0.2483923 0.5713992 -2.6649022 7.5086126 4.8027844 -6.8585615 -9.024197 4.198603 -0.73771757 -3.1286802 0.55791724 4.880966 2.5211682 -1.0830162 0.4122969 2.5219727 4.163019 6.276496 6.4873133 -0.23279996 -1.8575535 -4.024885 1.6762403 0.27915946 3.8729692 1.6586391 -1.5794835 -4.8495297 -2.9330485 2.8516889 3.837904 -0.0548857 -2.4976132 1.5492208 2.3834865 1.3956797 2.1978946 -1.5596898 0.26949203 0.87236 -2.2532911 1.7510407 1.3206723 -5.3847613 -2.4471955 1.7395537 0.39367852 0.42278165 1.8939335 -3.0090299 2.8324788 -8.349874 -1.082387 -2.3255394 0.2795148 -4.0461955 2.4326477 -0.8924562 1.7354629 -5.632592 -1.542336 1.471739 2.3130786 5.8362923 -0.007794827 -0.13351509 1.53483 1.8237332 -0.23595813 -0.21103333 0.32316366 3.3918679 -2.0224004 1.0761878 0.3384462 -1.960234 2.5044181 5.423596 1.2948688 -0.6461693 2.628375 -1.2594616 -1.3507329 4.6293616 -5.650545 0.53611594 -2.0964255 2.3618028 -4.1348414 0.038827397 -0.6722313 3.4438853 -0.009012345 2.3309712 0.78679687 5.2062287 -2.0810575 -2.7253041 1.6800331 4.093098 2.8988464 4.427107 2.1903431 -0.05971861 -1.9361563 -1.3671161 -0.4990439 -2.4620838 -2.2871547 -1.0539283 -1.643183 6.009592 -1.185105 1.0626781 0.6214493 2.242031 -0.47435725 8.359272 -0.24771014 4.0439854 -1.9923571 0.27394706 -5.4841914 0.916957 0.66787577 3.300908 2.5136557	Beta-alanyl-L-lysine zwitterion is a dipeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of beta-alanyl-L-lysine. It is a conjugate base of a beta-alanyl-L-lysinium. It is a tautomer of a beta-alanyl-L-lysine.
46878569	-1.0543413 3.3793 -0.49321252 -1.5497702 1.3797992 -1.7695041 -7.376431 -0.625461 -5.188772 3.8829935 6.6671963 -4.350096 -0.31105947 6.946638 -0.17866033 0.54377776 3.61131 -1.5192498 -7.107612 4.1165943 -8.680667 0.012724206 1.1093646 -4.8080864 -2.568078 0.56230146 -0.11729511 5.037481 0.21021535 -1.7788538 -1.4854388 -0.6719263 1.2986897 3.3996804 -0.26769927 1.6250646 6.5239935 1.4997519 -1.706964 0.27430692 -3.4948516 -2.2501338 -0.3941345 -3.1558077 -3.7469761 -3.2422223 5.401336 -3.405332 0.9670282 1.699033 4.2768803 3.4114785 3.7813132 -0.27711678 -0.6548974 1.2378914 0.6806907 -4.007765 -3.9344416 -1.5378026 0.9290092 -1.4071997 1.5101422 2.4135916 1.8677615 1.7559973 1.386965 -0.8324852 1.7271253 2.1744916 -2.7789512 3.127035 -1.3302617 0.99541533 -2.3043294 -1.8893034 0.37441394 2.706977 5.891759 1.3929037 4.3603783 -0.056458775 0.034208283 0.28681642 1.2743301 -3.615864 2.8560908 -0.14048246 8.360244 0.96276355 -3.6816068 -7.189483 0.8964076 -0.8416923 0.76223415 2.7764876 2.1801798 1.0855714 -3.5155234 2.1762667 2.2970572 -1.3278297 -0.36576056 -1.4493235 -1.7705498 2.8001826 0.48903763 1.8472743 1.5875341 3.0823205 -3.9526489 -2.99657 -2.2428424 -1.6968946 0.36513808 -2.4615567 -1.3804479 1.0490723 0.36600766 2.1389143 4.2636285 -2.9579718 -4.198557 -0.59298164 2.0841475 -5.527426 5.338257 6.584698 1.6560987 2.7294302 5.6504083 -2.7531028 -7.641882 3.6703806 3.35411 3.62417 -0.6215853 -3.2775826 1.8716915 -0.033063684 -2.7646277 2.0048249 2.495677 4.98099 6.8020573 -9.672138 -1.55705 2.8792956 -5.2970247 3.278031 2.0372267 -5.8853807 -6.571834 3.4977527 -2.1133826 -1.4974121 3.2339935 3.780861 0.9704579 -2.4434285 0.60289073 -0.0066644996 -2.1977344 -3.0920482 0.6449308 -1.2947388 7.3272743 0.5714288 -1.9613038 -2.036943 -1.5941949 1.7034835 5.1697025 0.34357882 4.3928757 -5.238798 6.5617046 1.2569499 -5.412718 -2.3768275 7.466576 1.5276475 -1.834653 -2.3912003 6.4462404 0.36936677 -6.310215 3.1216483 2.6005888 3.5222523 7.9754877 3.4405093 -1.1931894 -5.2120886 -1.2970793 -1.8733495 1.4763131 -0.23077187 -1.3287476 2.618249 1.8837612 -3.0267591 1.8917469 1.9450591 -1.4196864 0.92441386 -2.4790556 -1.6055754 4.54937 3.114533 -2.9592438 3.7504 1.3586203 2.1439013 3.7759902 2.6868727 -4.1066446 3.878358 -3.185321 -2.1781428 3.6280706 -6.1664586 -4.8986144 -3.8502736 -6.3162737 -0.5429163 2.597016 -0.63876355 1.1976871 -0.083259664 3.434314 9.632878 1.9597235 -2.5092268 1.0459126 1.7258747 -1.0239714 2.649881 1.9896804 0.11558214 0.77804565 -0.942515 0.24584976 3.8747773 0.67502093 -0.8823543 3.4495196 2.0727637 -6.080164 1.3436012 1.0611176 7.9764757 6.6057506 0.34084028 -5.826627 -0.19688176 2.6490128 -4.95499 1.0867485 -2.8838592 -0.50719327 1.8200693 -3.5295286 -0.2192955 -3.7080874 -1.5683786 0.3482394 -0.86835104 2.4612122 2.73088 3.0071678 -2.8677654 1.9417657 4.4362273 11.184232 -5.0587754 2.703476 3.0814407 -0.8069228 -1.9443997 -6.8328133 -3.1404636 -7.979249 5.558222 6.0265274 -0.65141976 -0.027789608 -4.203487 1.2845284 2.2777631 4.624123 3.48153 5.6695147 -5.04447 1.8068286 -6.241445 -1.0070348 4.8219757 1.3938512 2.5389314	(S)-fenfluramine hydrochloride is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It contains a (S)-fenfluramine.
45480617	-1.0175967 4.118562 -2.0252762 -6.8227625 -0.80986995 -8.076863 0.9675031 5.5442433 -3.1902037 0.52918124 2.3271372 -9.31174 0.04702465 -3.0855105 -3.1487005 -3.975718 -1.7011822 -0.37166053 -8.74538 4.6617227 -6.6102996 -7.4468503 -3.3259559 -7.6270194 -2.3215802 3.7408404 2.4740083 1.7335861 -4.4136257 -7.356858 -0.46464002 -3.0386763 3.0091574 6.903372 3.5293355 5.3857703 -2.5347197 5.871164 1.0094895 8.906909 -3.0967937 -0.5061474 -1.542124 -1.2299541 -9.512306 1.7694782 -1.9222955 3.2788618 -4.100182 5.6818666 4.5163155 2.331471 0.07268353 4.143501 5.196723 -0.087133035 1.6919489 0.7989302 0.6535727 -2.8531666 -1.3648478 -5.9250193 6.619805 7.5720134 -5.31538 5.3182526 4.2052445 2.6853552 0.3845359 1.9419017 2.5580485 4.779742 -6.283788 0.76347554 -4.4297023 -1.2289592 -3.3937223 1.3161811 0.078433365 5.718074 -8.037011 -4.5814166 -1.1327175 5.150388 4.476742 -4.4523687 -0.68956244 5.1841507 5.4840937 0.23845127 -0.5591517 0.98732245 -0.25555637 4.768161 -0.6979718 1.8042805 1.0999777 -2.3263588 -3.7425234 1.8073435 3.4745612 3.1320655 -4.3356075 -4.5030537 -2.3103445 -1.707726 -2.8571038 1.1051604 -1.2446622 3.6088636 -3.901826 -2.3525457 -5.8096743 0.80144453 -0.10410231 -2.2908468 2.6433232 4.5937653 3.361092 6.6670933 2.1583016 1.0649855 -6.3566613 -1.6735216 1.4529817 -4.438564 8.360045 9.518079 -2.6639953 0.00031989813 8.884172 1.1329753 -4.5253477 4.7372556 6.825105 -1.3063123 -2.1543884 0.5138676 13.713029 -2.0259478 -1.3508519 0.15733124 2.0453103 6.2891726 10.046026 -10.450855 -4.1043715 5.6769466 -4.543083 2.017435 2.6695714 -1.7656827 -6.036176 2.5976174 -0.40281436 2.4880772 8.83554 5.013265 6.52073 -1.3937787 -8.484263 0.904051 -2.5767105 -5.4139996 1.2415183 -6.692804 10.688993 4.5466676 -4.0693955 0.70027333 -0.76430565 4.660852 2.264316 0.64294636 -0.99840367 -2.3877563 13.488071 7.1198893 -9.223039 -11.359152 5.6130238 -3.617656 -7.5667424 2.4504411 7.0063977 5.563611 -3.1003132 -0.61308664 4.611079 4.829944 7.1045003 7.687598 2.5983977 -5.257924 -2.893903 1.8141444 2.0701025 3.8419497 1.9603794 -2.9688358 -7.540346 -1.6051923 1.9560307 3.6005125 -0.24414453 -3.173221 4.3939533 1.5322381 4.6587944 3.8910906 1.3259977 1.2526767 0.15824857 -1.83997 3.9200437 1.4313793 -7.2564745 -1.1255494 6.8729453 -0.33467942 -2.2353268 4.4274316 -5.66319 4.6350436 -11.892682 0.8290828 -5.270249 3.29354 -6.7278733 5.372293 0.30732176 4.1695247 -7.2136664 -3.9116802 1.843715 1.7555947 5.218284 -0.28325638 -2.0183144 -0.9607552 1.3033869 -0.1069165 -0.676836 -0.17830193 1.5346403 -4.5288115 -1.3086298 -2.563062 -4.5848 1.8001331 7.3473315 2.7232869 -2.123626 3.9620576 -2.918758 0.28970826 7.6588254 -5.4809775 0.9877742 -0.14844388 0.077166885 -6.8023787 -0.37121588 -0.50586486 2.8754313 0.69500774 5.4158077 1.1502001 5.793022 -4.6265154 -3.641489 0.44586918 4.0282345 4.760059 6.2388783 1.0341084 -2.3945208 -1.0916923 -1.5647693 -2.735821 -6.725033 -0.636734 1.5672699 0.75352204 7.084845 -1.944147 1.0982375 0.88340527 4.716121 -0.25357714 10.55987 -3.2888033 5.259507 -3.2354476 -2.1975145 -7.364261 2.2996078 0.069693595 5.734943 3.6721857	Gamma-D-glutamyl-meso-diaminopimelic acid is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It is a tricarboxylic acid, a D-glutamic acid derivative and a D-alpha-amino acid.
49852369	0.17162104 3.458888 -0.73601294 -0.20179564 -3.858912 -11.065604 -4.021402 -1.791024 8.040581 5.7965207 1.1465256 -2.0814977 -6.9701324 8.471942 2.64959 0.91453695 8.735127 -4.2911134 -19.017729 6.4229217 -4.116826 -15.375124 -12.406884 -2.0697021 -9.057227 3.9134517 -0.13013658 9.426389 1.8461316 -6.4992213 4.1194263 -3.3144398 2.0143116 7.1309056 16.243374 -2.8324451 -3.5014238 8.047012 -2.9729958 -1.79073 -9.916582 6.0904527 4.5338254 -0.6728334 -2.094595 -5.6210585 1.2589802 1.5478415 -1.7870542 13.751407 7.0679984 -6.411031 8.027369 -0.60710275 9.986924 4.6370916 -3.8501334 8.356949 -2.9406154 1.1368176 5.9058256 -5.6694584 -2.1585178 13.187386 -5.4969063 -2.3956997 4.885074 7.932519 2.628705 -8.423285 -3.1384685 4.261502 -9.290319 2.2504392 5.156353 -3.4463184 -10.114363 9.348031 0.8438845 4.2575345 -9.578617 -2.2567601 -0.17679448 4.725711 2.5064402 -5.111116 6.6822667 -3.9909456 8.208841 -3.6985202 -0.36984527 1.1118007 -1.7670631 2.6482413 -6.22928 0.31055707 3.504741 1.5169556 -0.059310168 -6.774479 7.37466 -5.4276776 -10.400861 -1.0293269 10.173697 5.753636 -2.4799378 -4.075952 -2.1843572 5.099499 -4.0734935 3.124626 3.7213233 -2.2406476 13.783824 -9.641164 -2.7188108 3.483369 11.384344 5.693194 3.6189222 4.127954 -6.8259797 -3.6180518 8.808743 -17.781778 14.986622 5.871264 -9.470105 8.088428 -0.036435332 5.0257187 -13.583356 12.048483 18.802765 2.20258 4.669474 1.0865467 11.508845 12.239316 -2.5773013 -1.2527615 0.14524904 4.593199 7.710009 -4.5749135 -6.8025846 11.404937 -10.982996 0.16334496 1.6667976 3.282415 -9.581981 3.2016852 1.9616746 -0.1713557 13.329388 6.4127364 11.476873 -7.340992 -14.477346 0.32861945 -5.322561 -3.220716 -1.4465178 -1.669118 19.13039 9.020138 -11.493225 -2.1911347 3.9302692 8.779784 4.208151 1.4229894 -6.5607758 -1.3012768 6.8872614 11.093619 -1.5617167 1.2683439 -8.687897 1.9757369 -11.814593 0.78441167 2.2022104 -2.4371593 0.12773113 -3.9877238 3.474981 -1.0844767 7.382575 4.4170203 2.3902714 1.8779042 3.2548547 3.8996928 4.534815 0.32014763 4.014389 3.3285432 2.018656 1.6842496 3.8467255 12.37932 5.0904894 -0.68975115 1.1286963 -1.5443746 0.3606094 4.840793 3.2798467 -5.019304 -5.549482 -6.954173 -2.8213434 7.396598 2.9534416 -2.298429 1.2787219 -4.098444 0.36596015 -5.3300776 -1.9319785 5.7604036 -5.348657 -6.576884 -9.05779 1.0185769 1.4306148 3.1572044 2.5855227 -0.26154613 3.5779438 3.0542588 -0.8167354 1.4883503 6.661164 0.7671365 -9.958131 -7.591593 -3.197438 -3.163829 -6.484529 1.4792223 4.27887 -0.8018594 2.3433843 -1.6023515 -3.5724576 -7.776894 8.348158 2.1051106 -5.6447787 5.880365 4.9073 7.683406 4.6043787 -9.201019 -5.169064 2.4177752 -10.062264 -1.1515751 -1.4941089 0.3702864 -3.0865 -3.4053674 3.3666391 -1.7131172 9.403684 0.7288847 -0.55760014 -2.4942005 1.3568374 1.7007712 12.541373 6.0698643 0.5773164 -3.1901255 -2.3140945 2.8644946 -6.343211 -3.0142379 0.9906986 4.393613 2.4942086 -9.401544 -10.751419 -5.2457285 10.702766 2.4108717 3.4632168 -6.814823 16.201967 -1.0354264 -1.2283118 -14.8517065 1.7798319 -5.490482 1.5405618 5.805187	Ciguatoxin JKLM ring fragment is a polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has a role as an epitope.
5459319	2.5701675 11.8719425 -10.466867 -0.71595013 -7.430971 -5.884216 -11.572493 2.4283693 0.91545534 9.465071 3.5025005 -8.198162 -0.49819306 19.585993 4.344388 -3.4950836 8.469462 0.5218507 -15.115837 8.478333 -10.851334 -10.801282 -10.901425 -3.504331 -6.3115354 1.3062116 -1.6096017 14.463726 -1.3738594 -9.451567 0.58214253 -2.710891 2.5586991 10.22753 11.678935 2.447044 1.5831475 3.1695597 -4.1911993 -1.9064692 -1.5982482 5.04071 9.602264 -6.0379844 -1.9251795 -8.075831 7.406769 -5.73467 -2.1071014 6.360641 12.412476 -3.4593875 8.960738 3.1966345 1.4178393 4.277177 -2.0841558 -3.8421094 -4.5199275 0.55434644 6.232789 -4.802125 -4.6583195 7.5124936 -5.1676507 0.21160585 3.0522904 10.56915 -0.8421068 -0.5114495 -1.7169726 5.6721873 -7.238956 -4.748759 2.277089 -6.0386977 -5.6310277 13.505484 9.439852 11.361268 -2.4746828 -5.4635158 5.818574 7.6694646 2.520442 -6.5935836 5.081472 -5.0814686 16.316448 -11.543296 -2.503778 -4.2869687 -0.3124777 0.7804236 -5.3322716 7.5306144 -0.9560941 1.6922508 -6.07286 -2.0751467 -3.3131163 -13.097321 -12.250102 -1.5824865 12.072549 0.2681431 -0.40893453 -6.923792 -4.238481 4.87314 -6.449308 -3.637845 -4.3431754 -2.3158982 11.332376 -4.6151886 3.1280363 -1.2210813 8.685546 8.7458515 4.3228397 -2.2644742 -9.425895 -3.3337996 11.12242 -14.5543585 16.97843 6.7968054 -3.1547713 10.3583145 10.931135 2.401504 -14.2987175 4.0572095 17.870972 4.005483 5.4255323 2.6229506 5.1804934 13.671173 -3.1698601 -2.6531136 -2.7116647 8.395899 8.793015 -3.9586163 -6.248437 6.668899 -8.86849 -1.1882067 5.135851 -5.5463977 -18.76367 2.9205706 -1.798296 -5.566722 10.676748 3.828241 2.2367306 -9.211468 -4.407586 1.8543837 -11.435294 -4.125269 2.0462008 -6.2827034 14.772184 5.5814347 -8.496497 -5.3365073 -1.9952097 2.815069 7.8853807 -0.77243686 0.762959 -4.7522974 1.1603923 7.67943 -1.0352186 6.298979 3.4360716 3.2295828 -8.119681 -4.3486166 5.1231036 -5.5307074 -8.206033 8.244432 1.6163687 2.29315 9.496284 3.8580315 2.767518 -1.5736934 -2.3834586 -0.61572903 6.723913 -0.5907411 1.3508279 3.267085 2.579713 -11.621079 3.760385 10.571907 2.3177707 7.4173727 2.6943176 -8.444388 5.3952956 5.2621493 3.6928566 6.3067665 2.959116 0.35360914 4.7102466 4.1255116 -0.88236254 0.12851876 -4.322251 -4.637227 5.536245 -16.398418 -4.5290213 -1.9135281 -8.698915 -7.505921 2.6002634 -5.6942716 0.5351176 -2.365562 2.7107234 7.5227003 9.73459 -6.3364625 1.6431334 0.571144 3.0215583 1.863732 1.7433859 -9.008971 -4.4810762 -11.128113 -10.698025 1.5394397 -3.4258919 -4.381986 4.5715504 2.1969573 -6.693607 -7.782456 9.115809 7.6685376 2.5014696 4.827606 -0.2123891 4.856221 9.217676 -7.5880857 0.18163295 -4.6633844 -7.341888 -1.3768997 -11.820532 4.3067303 -12.531372 -2.7052786 0.100384355 -2.9596837 2.6424463 5.9981356 1.3737557 -0.7481393 -3.787307 6.88701 10.79677 -6.8325624 5.366873 3.373586 -0.82112265 -4.816913 -13.924219 -5.211207 -3.6616883 11.000939 8.765608 -9.384201 -8.607015 1.4478168 8.895709 3.2141554 -2.7328062 -2.4116814 16.723124 -4.4440947 -1.173764 -12.70888 6.0889516 -4.508841 -4.1994267 7.8350344	Pristinamycin IIA is a macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has a role as an antibacterial drug and a Mycoplasma genitalium metabolite. It is a lactam, a macrolide, a member of 1,3-oxazoles, a pyrroline, an enamide, a secondary alcohol, a cyclic ketone, a macrolide antibiotic, a tertiary carboxamide and a secondary carboxamide.
35022418	3.762554 4.566823 1.1286321 -4.3324027 -0.033153415 -5.6462283 -2.689149 4.8564405 -1.4889765 4.5955253 2.7597713 -6.6469283 -2.474031 -0.37780055 -2.0141516 -1.9494431 1.8899629 1.5868094 -9.547683 1.4088589 -5.8023753 -8.663526 -3.333759 -9.411894 -3.07643 8.539352 3.212107 9.325919 -2.5014644 -6.2095337 -0.9483727 -6.0735626 0.6977155 6.476062 7.4133277 2.580739 -3.8047202 10.928857 -2.706655 6.1040797 -5.283216 -4.4888086 3.430107 -0.6200569 -8.583116 0.5557764 -1.365057 2.9301105 -1.2758553 6.9087415 5.4348183 0.20509392 6.7753725 4.2444057 5.291249 -2.5791025 1.6949371 0.17349935 -0.820143 -1.4389966 2.3040547 -8.048696 1.2127203 9.248511 1.7735813 -3.3169765 0.93326366 1.3396082 3.631803 -5.2590594 0.31627166 3.1749868 -6.6629577 2.4200895 0.016414765 -2.3460279 -4.4111385 5.844079 1.674355 1.5850035 -4.921514 -6.169286 -0.2684998 5.0204506 2.8138855 -1.7651472 3.169372 2.5066862 7.9422865 -5.269258 1.5903127 5.977995 4.251439 -0.5038182 -1.5210432 0.52350277 2.4822135 -0.45690066 1.5008147 0.5681926 4.068956 0.77480745 -6.9981074 -2.7540243 -2.564963 4.288441 -1.1519568 -1.7908176 2.6069624 8.270318 -4.729198 2.3418994 -4.8893332 -0.9268324 4.065912 -2.643814 1.0219213 3.8390198 5.2125664 6.9576077 9.014402 1.1849897 -6.261653 -2.07406 3.1111724 -12.836461 7.8556175 8.335921 -2.565116 6.440278 8.171232 -3.493696 -7.4261866 4.91694 9.53399 0.1716803 5.0495844 2.1499155 12.989087 4.7668223 -4.7182355 0.6406821 -0.38278568 6.14845 9.501915 -10.669562 -5.0584407 9.732643 -6.6639247 3.6767585 3.0837646 2.2652345 -8.894996 -0.28385878 -3.3171186 2.8847451 9.826661 8.9133005 13.629331 -3.785688 -14.930314 1.5532739 -5.2545943 -6.0035305 3.6150975 -2.3799026 8.145412 7.821567 -7.4463005 5.141321 3.2258246 6.9509215 1.0406607 1.628135 -1.8435256 -0.15042157 10.532164 7.977286 -6.487649 -7.5189095 2.3401825 1.2506453 -7.038487 1.5818228 6.3998795 1.642189 -1.752753 -1.0217915 2.8168721 7.223146 4.6530504 11.544008 -0.71353626 -0.5055903 -2.635577 4.1118174 2.4021363 6.836592 3.7639117 1.6410047 -4.7100806 -1.5423331 4.668392 6.050394 2.1927304 -4.345784 0.60563093 0.27057135 0.47558004 2.9891987 -1.0150955 -0.015590347 1.7023164 -7.848671 1.837122 -0.34500635 -5.7402506 -5.3268385 4.625949 -3.9937572 -0.56890154 3.5734065 -5.1585407 6.3076396 -13.005985 -1.0886294 -4.6766257 1.7844441 -4.3900013 2.8805022 2.558526 0.23205294 -3.9165304 -3.896749 0.2595431 1.5723859 11.536513 -0.27037492 -3.5878236 -2.0529716 -0.7390176 -1.9725492 -0.64196616 0.3119913 3.8254476 0.31747803 1.3687899 0.8105427 -2.4519527 2.5371056 7.4090934 1.2238038 -4.6566257 2.9404728 2.4526742 0.3356161 7.6253986 -7.2363925 -6.814815 -4.3206973 0.6293914 -6.9362526 -0.3845877 -1.4117692 2.944839 0.81548667 1.439829 -6.0712147 7.2390575 -3.254733 -5.1426353 0.14683864 4.3011727 2.276296 3.7039356 8.113212 -1.6207426 -5.350571 2.0017815 -2.869353 -3.8284185 -0.92421323 -0.6403407 -3.414838 6.711351 -1.9086382 -0.81723446 -3.0036118 7.64027 2.7404714 6.952183 -0.051898092 9.786444 -0.5498225 1.9186087 -10.125318 4.6782618 -1.0817842 5.5299344 6.8170033	13,14-dihydro-15-keto-PGF1alpha(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-keto-PGF1alpha.
86583356	5.308401 8.222688 0.84649605 -6.464528 -6.9293475 -14.048696 -5.435356 -0.054762445 0.49298018 8.3524275 11.980322 -8.68217 1.3893214 9.502327 6.1296473 -5.610221 11.137232 -4.455726 -19.35449 8.591374 -2.6741035 -13.376497 -6.94768 -8.945041 -10.860687 2.1605592 6.9828205 17.559046 -2.4919024 -10.394417 -0.7482896 1.4833212 0.337054 9.418849 18.448238 5.029849 0.6942487 5.8697553 2.4829478 2.5731235 -4.675112 3.9276528 3.8451998 -4.650002 -1.8152503 3.4395123 -0.5402749 -0.1668339 -1.4424261 7.964895 9.929617 -2.5688586 3.4667172 3.8559065 6.798896 3.7038858 -4.8028326 7.1696568 -0.6906309 -2.943149 6.1741567 -4.640602 -1.6747313 11.260121 -7.0988235 2.5128868 4.0990896 5.281238 3.6433938 -9.203281 5.4588027 3.5293965 -14.701222 -1.2092088 -2.5632403 -6.9521775 -14.5788765 12.792452 6.1743493 7.8457546 -7.3048587 -5.6158323 -2.6366746 10.39561 3.5887103 -4.459651 -2.8303924 -3.7208116 9.484433 -4.1382027 0.2808697 -1.3321344 2.6183372 5.278197 -1.8802462 0.38781214 4.2038884 1.01558 -4.2942724 -2.4298272 8.358131 -9.296552 -10.874648 -1.2210207 4.006776 6.6368356 -4.3843565 -4.1637125 1.3432894 4.463408 -5.5034466 5.3393803 -5.78089 -8.1645355 8.180962 -9.569341 -3.5816886 8.367845 7.8910985 12.93484 8.697871 0.3740058 1.4802517 -3.3271806 8.147071 -18.646606 14.718126 6.964704 -9.03794 8.362044 1.226315 -0.25789014 -15.036898 9.355995 15.744728 2.3660183 2.692538 -2.2844918 18.57276 14.13799 -5.215978 0.14745905 1.1019604 5.236718 13.817364 -18.303188 -10.451026 11.291661 -8.006348 -1.5696708 -1.8459735 -0.24610178 -11.707827 5.219789 6.251299 -1.5490587 7.2410913 8.827597 15.510714 -8.243981 -14.58114 6.113209 -2.3990889 -4.143519 1.9966097 -0.114718005 17.11555 12.411496 -9.887106 -2.3990386 3.5116286 13.941932 2.9580445 3.7410705 -5.3997135 0.3905298 10.13048 10.231216 -3.652114 -0.30934948 -2.7504966 -0.6238971 -13.962992 -1.51682 1.3391868 -2.0730896 -8.150127 -1.6585453 -0.5772151 -0.5656983 8.789208 8.458824 6.053245 -1.0705287 5.5845118 6.2772865 11.0825615 -3.4341192 5.040834 3.6410587 2.7244444 2.2614486 3.453374 10.569142 -0.46691653 -1.1749891 4.5473475 -3.5408864 5.671391 2.9859684 -0.0021755844 3.4754107 -0.054749787 -4.9302506 5.4520764 1.1660296 -0.08606312 -4.309862 4.0346003 -0.6230347 1.4280912 2.2967553 -7.798605 5.2721863 -5.9034266 -2.1265018 -3.9728942 3.4699993 3.0004146 5.9626417 1.6183095 6.5611296 1.7752044 -4.1306515 -0.21582454 -1.5033791 2.9088762 -4.6734543 -10.2383175 -10.374722 -5.155211 -0.1859108 -3.386968 -1.2091281 -0.14552504 2.312209 -1.420049 0.4843861 -6.094241 -0.3045911 4.0068946 3.5436883 -3.957971 3.6324513 3.2010717 3.4573288 6.453565 -7.29031 -2.2236376 -2.281524 -5.192859 -6.0996194 -5.4314814 -1.2589959 -4.934846 2.961545 9.843717 2.8497653 7.619713 -2.840853 -2.2397943 -2.8692377 2.4079595 7.322961 3.5433042 7.2257323 -1.6963353 2.9822366 3.1764271 -0.21604627 -10.986683 4.5908456 -0.1119277 0.14855292 3.689799 -3.7678661 -4.970183 -0.497209 10.200519 7.26031 6.43456 -2.2465851 10.92811 0.3546745 -2.5058172 -12.623372 -0.11984582 -0.89423954 7.21227 5.734469	4-(beta-D-glucopyranuronosyloxy)retinoic acid is a hydroxyretinoic glucuronide that is all-trans-4-hydroxyretinoic acid attached to a beta-D-glucuronic acid residue via a glycosidic linkage. It is a hydroxyretinoic glucuronide and a beta-D-glucosiduronic acid. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a 4-(beta-D-glucopyranuronosyloxy)retinoate(2-).
777	-0.12107974 3.954687 -0.83319986 -2.3427253 1.1254358 -1.6058705 -4.3460546 2.5786624 0.7211572 2.5971375 2.414574 -3.9121647 0.50969326 6.005492 1.8632895 -1.8201184 1.211861 -0.44229245 -7.021715 1.5494695 -1.9472886 -1.8867316 -2.7429821 -1.9954875 -2.055613 0.23343696 -0.83659387 3.530581 -0.83374286 -2.4046104 1.5277381 0.8120083 1.6111108 2.5968761 3.0057094 1.973922 0.2801656 2.3487568 1.137368 -2.0623505 -1.2107279 0.5348557 -0.31199667 -1.978513 -2.5303679 -0.6103422 2.4384623 -0.1349233 1.1301652 2.3532872 1.864855 -1.4904817 1.7409328 1.8133937 0.40299648 -0.709787 0.17316523 -2.1535745 -2.2879758 -2.4572558 -1.0668209 -0.9003928 1.3385429 1.0154644 -1.6427333 -0.24205357 -1.140549 0.9355493 -1.330154 1.7951307 0.055284694 0.40783465 -2.8927236 -1.7690357 -1.0435961 1.3234335 -2.2982996 3.0256894 2.6150215 2.6171455 0.38159108 -0.9272902 1.652959 1.1204807 -0.96161824 1.3715994 2.115109 -0.060628057 2.898214 -2.5425682 -2.5580463 -1.3505051 0.6471785 -1.1581457 -0.08057985 0.35358572 0.67788357 1.2579149 -1.3264757 0.08474031 0.13308145 -1.9955897 -2.7535584 -0.2555493 1.0666076 -0.17936161 2.1578655 -0.36851883 1.1773237 0.7837976 -1.8955487 -0.52727234 -1.8707805 -3.5541327 4.0680346 -1.9092574 2.2866251 1.2766259 2.3336267 3.365807 2.7421527 -0.44252384 -4.5245323 0.20834023 3.0397344 -2.6761954 5.546181 0.75095904 -0.08614552 2.9537795 2.5588307 1.3238442 -4.1095023 1.7913481 5.5818634 1.6476252 0.6018059 -0.72781396 5.1089215 4.684913 -1.2491037 -1.0564876 -0.54886436 2.7005742 3.40667 -3.8317616 -1.9202322 3.2366514 -6.2194 0.92717785 3.6232905 -0.5356163 -6.996309 -0.06275652 -1.3890572 -0.04770966 3.868231 2.3254483 2.367887 -3.7008655 -0.5468686 -0.3393423 -3.7528088 -2.45598 2.0232468 -3.0418396 5.0982013 2.0040503 0.37756518 0.26213896 0.23644492 -1.1742868 4.010362 -1.7824153 0.80371153 -1.2388185 1.6802237 0.56263113 1.0280658 0.073911764 0.832976 -1.0367749 0.10397397 -2.1261752 3.7139304 -1.1008772 -1.5772213 1.3441029 0.07918918 -0.73630494 5.516804 0.6946826 -1.4093099 -0.28213686 -1.7163368 -0.8680732 -2.3626719 -2.5327854 0.18080828 -1.3188329 2.007402 -2.9562345 1.8143456 2.470001 -0.19598219 1.5691106 0.26770455 -1.890052 4.748072 2.3403213 -0.08621304 4.284517 2.0662954 3.4572847 0.9237061 2.1369472 0.4399584 4.2104855 -0.17390671 -1.5042022 0.20173453 -6.4376884 -3.073706 1.0250218 -3.8141372 -1.7047791 2.7025285 -3.1966078 1.19882 -3.120357 -0.8732831 3.4109428 -0.1278818 -2.1559823 -0.19702177 1.073473 1.2227874 -0.43993774 1.7292415 0.26608294 0.8848951 -3.2534199 -1.7590168 -0.23132026 1.1601058 -0.41987616 1.7557523 0.36007255 0.3103172 0.16431738 0.83523756 1.463054 2.0151274 0.035143107 -0.39057922 0.7559494 1.2045478 -4.0108123 -0.3958567 -3.1104643 -1.4378052 -1.945482 -2.3736072 2.4065998 -1.4758366 0.07915434 -0.45454642 1.218613 -0.8221541 1.5524966 -0.120433174 2.0029175 1.4087502 1.5942519 4.7292037 -2.6302502 2.5614195 0.07660702 -0.18310708 -6.246008e-05 -0.5586404 -2.0077236 -0.73883563 1.724843 1.8540426 -3.2006772 0.95911837 0.07051176 0.67466575 -1.795312 1.0437521 0.21082348 2.4684064 -1.3960946 0.022087533 -3.3040948 0.6116006 2.1297848 -1.1676406 0.72766995	4-amino-5-hydroxymethyl-2-methylpyrimidine is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an aminopyrimidine and an aromatic primary alcohol.
49852382	-0.004370548 1.5183738 -0.08205712 -0.437912 -1.7666909 -5.5453453 -3.360303 0.7416979 1.6938691 3.911903 -0.133492 -1.5330104 -1.0879916 1.9694741 2.7060347 -0.6381992 0.4131152 -1.1177464 -3.2696118 3.4774845 -4.0578947 -5.516037 -3.336231 -2.5976307 -0.56154156 1.6943587 0.11657523 1.8394747 -0.21053985 -3.0299456 -1.0760219 -3.094007 0.76914454 3.0787122 3.6873558 1.3373761 -0.52095205 3.266457 0.13059163 3.0716026 -2.9395869 0.5361326 2.928355 0.23018649 0.78011 -0.6628118 1.4307888 -1.6405753 -2.4913316 3.278098 5.9567995 -2.346828 4.6161413 0.8327523 3.3701453 0.4937727 -0.8760493 -0.6243845 -1.9922177 0.58924925 2.4485455 -3.207287 -2.3055973 1.7512804 -2.2423296 0.004272893 0.012071729 3.7502692 -1.432908 -1.0687208 1.2206643 2.7705567 -3.6952226 -1.5710825 -1.4670362 -2.1905956 -2.937579 1.1486003 0.5974277 3.5460043 -1.6021866 -2.641857 0.8340121 1.3335726 1.4400625 -2.821553 1.3273838 0.8006573 1.4791666 0.18871301 -0.3749985 1.1794926 0.18362515 1.4722953 -2.1398602 -0.2169201 0.1887832 -0.11030945 -2.9729018 -2.7268476 0.88718796 -2.026022 -4.060024 -0.61928034 3.7969863 -1.3539929 0.7182886 -2.7083392 -0.7133801 -0.056519113 -0.9500453 -0.49684256 -1.1319436 0.7029653 5.1439776 -1.5409464 2.1008017 -0.33305264 3.9569159 1.0609574 3.7795248 -1.8774925 -3.1329737 -1.8647207 2.2078185 -3.8990326 5.2044816 1.6938742 -2.4849951 0.8177338 3.3197432 3.0744364 -3.3762171 2.1668968 4.84229 2.69962 1.623334 -0.5929277 3.3569355 3.4663718 -0.1405718 -1.1766653 -0.5639329 1.7458878 4.435461 -1.5783772 0.2535771 1.9112586 -1.4543744 0.8008294 2.397291 -0.6934487 -4.912269 -0.92975223 0.2822925 0.84405583 4.8912606 0.60989285 1.5053663 -0.8289994 -3.8560662 0.76421034 -0.89982593 -0.050575152 2.134365 -3.63514 4.504559 1.5067823 -5.512614 0.044991434 0.5657 1.256665 2.4460397 0.4822176 1.7363718 -0.68844724 0.8991177 2.6955845 1.6399047 -0.20657933 1.5798591 0.95928484 -2.603513 -1.7916919 0.7646556 -3.9125292 -4.848211 0.68327826 0.80090463 1.72519 3.670317 1.6246691 -0.55051893 1.9617504 -2.955406 0.62765235 2.2163591 -0.36449388 0.82854754 0.7635693 -2.0358565 -3.2827597 1.4120517 4.2982 -0.02064721 0.10104576 2.9065914 -1.2750945 2.4399068 3.1657913 -0.10999806 1.2707089 -0.6513058 -0.5359763 0.2716928 0.3473426 -2.9668763 -0.29122457 0.8748828 -3.877849 0.35653126 -1.7961 -1.0954624 1.6362082 -2.5753477 -3.3640313 -1.0593675 -0.05628743 -0.80844903 -0.6609277 1.0373571 3.0992987 0.60091895 -1.3135213 0.8545004 -0.2514834 2.9355128 -1.2708805 -0.95791775 -0.77094716 -0.8282891 -1.117717 -2.18234 0.42581755 0.28239512 -2.9516363 -0.15469748 0.71578133 -3.1343946 -3.1239522 2.4480934 1.3577201 -1.2594857 2.0897326 2.224042 2.1152692 2.2362304 -4.488195 1.4265403 0.30425644 -2.014606 -0.6646509 -1.6780932 -1.4105674 -2.21038 -1.199695 0.9557366 0.4381293 1.1677743 1.4174333 0.6464431 1.4019883 0.8180572 2.7762601 2.440653 -1.6181958 2.7071197 0.24486618 -0.7008779 -0.011069581 -1.2341015 -0.73496336 -0.02189812 0.74423504 2.4182193 -3.2014887 -1.0585707 0.05518271 0.5636169 0.703142 1.3620039 -0.70043105 3.6476147 -0.93111944 -0.70245683 -4.9007583 1.2568268 -1.7933673 1.09837 2.447258	(2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid.
46224553	-2.7498128 10.06969 1.3822087 -2.9052882 -1.6103406 -21.21981 0.8175763 -0.7463111 8.804054 5.5000806 2.0522647 -8.726575 -8.419538 8.114908 3.0035045 -3.2976575 7.458469 -7.3195515 -24.600088 12.969483 -8.2510395 -16.017426 -12.476245 -7.109897 -9.299567 3.2629788 5.472949 9.33342 -0.2601614 -10.027038 0.93917596 -4.2952366 3.3246958 13.237141 17.780886 2.6758742 -4.547571 9.185852 1.9931875 4.156509 -10.406578 2.690145 0.6026746 1.8802923 -7.8144155 0.08071564 1.5748395 6.3403316 -3.1312807 20.158043 11.591692 -1.9162049 10.179639 3.6953228 14.421493 -0.022851571 -1.5910412 8.358276 -3.4820983 -3.2929423 4.8001814 -8.8573475 2.5504317 7.2553854 -9.45018 1.9379817 5.7202106 6.015645 -3.4985902 -5.554237 1.6864389 5.254515 -11.107949 2.210269 -0.25602624 -7.403443 -16.789589 11.020162 2.2119243 5.3751354 -11.397747 -9.557683 -5.6149735 8.161528 5.8572536 -3.9070244 8.671974 2.669322 12.023343 -5.997035 -1.2200894 -0.10947421 -0.75787145 6.077467 -3.7050838 -1.0749103 8.529082 2.4861472 -2.1363113 -2.1098776 8.09977 -0.9166149 -16.133358 -0.4449275 9.93232 2.0054762 -2.2457526 2.0957167 -1.3469102 9.517092 -10.210602 2.5145814 0.6882794 -1.9285588 13.667238 -9.836216 -2.93336 8.182893 11.488309 10.843706 8.142942 1.1432111 -12.448657 -4.1428504 8.327843 -19.897158 21.384518 12.2773075 -11.788491 11.583164 5.751364 4.9134316 -15.414973 17.440567 24.472359 2.3730948 5.9011073 -2.274363 18.591978 15.628194 -6.528189 -0.48952332 4.3332353 6.428297 24.161015 -8.792318 -9.785341 18.44602 -12.573865 0.90815413 9.837413 2.590499 -12.720463 5.0551577 -0.16844347 2.1400657 19.330631 9.357964 19.72802 -7.240176 -21.7584 2.3418489 -13.292989 -3.0501642 5.1797333 -7.9268546 31.788805 9.664315 -13.245872 -1.2453393 5.81256 11.981988 10.275363 -0.51559526 -2.0554693 -0.53232694 15.451916 16.744389 -6.9066663 -2.178246 -6.9024677 1.6689703 -11.576035 0.9974305 2.4524207 -3.4896278 1.3878165 -4.6998625 3.6675372 1.335591 10.308319 8.141657 4.8904104 3.0420964 -0.68948674 8.468183 3.315921 2.0796695 3.1416159 1.6407733 0.9223639 -5.9841895 5.3120065 13.763946 4.366075 0.94325656 1.2525856 -0.9718769 2.9184449 8.167325 3.9885209 -0.087066285 -3.3337069 -1.0856874 -1.7109125 9.380394 -5.9373474 -0.14841971 3.2833183 -4.8948007 0.70025074 -1.9288307 -3.1407373 9.142922 -8.613382 -9.388361 -8.013558 1.4060515 0.97597456 3.9889019 2.6292431 3.3424697 0.6201725 1.1988906 -1.4900709 2.732085 10.646336 -0.017274529 -11.244872 -5.881792 -2.231726 -4.698411 -3.571882 -2.8686957 7.6604285 0.29643556 3.7394376 -5.7402005 -5.330517 -1.696617 8.6194725 6.046988 -4.6628456 7.0366797 3.8356194 7.2520895 4.423965 -14.061354 -5.0212116 2.1020489 -4.3563385 -7.8948936 -2.1852891 -0.7608342 0.50732124 -2.7837625 9.514117 6.0974436 13.533368 -2.042094 1.0755519 -1.2352433 1.3746105 6.322098 17.141068 11.535055 -1.9333028 -5.4267282 4.8787303 2.2874057 -4.085029 -2.7377737 0.87589264 2.257752 12.686606 -7.683441 -6.209833 -2.245765 12.7369175 5.0640635 8.293495 -6.1136875 20.667534 -4.3877087 3.8449123 -17.562077 0.037101164 -3.6898944 10.511746 4.087163	N-ethylsuccinimide-mycothiol conjugate is a mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide. It derives from a N-ethylsuccinimide.
132274125	-5.0979586 30.097483 16.882599 -0.922275 6.341564 -73.11575 5.5391254 0.11741239 44.17009 13.690034 -4.0427217 -20.736012 -36.93183 28.782051 18.394945 -10.873465 18.33704 -27.117846 -91.18679 41.349224 -21.119324 -51.14459 -39.46988 -20.837612 -36.76844 11.801182 5.4942603 22.392542 5.034086 -20.009794 7.3316193 -4.9066544 11.65377 32.025417 65.50312 -1.7895899 -18.832397 39.920506 6.24148 -0.21018168 -43.33955 9.1704855 -8.588655 5.0230737 -12.285763 1.5165173 -4.4415436 25.04262 -2.6744328 76.752 24.688164 -10.392569 35.17456 2.2646968 54.00717 0.43013746 -13.374793 31.0226 -13.434696 -8.125361 11.397961 -28.855888 1.3548 22.898077 -17.639027 -3.5556817 11.779789 14.710397 -4.1477776 -29.383558 1.9215144 17.255474 -30.48403 20.041168 2.5075638 -22.011963 -57.69536 45.528 -6.9761696 9.316355 -30.299389 -25.77344 -16.451008 10.020041 17.86716 -4.8525763 34.84946 11.360405 29.6276 -16.21681 -2.6875749 -2.240227 -1.341894 6.2859383 -4.315883 -21.852707 29.522436 11.358636 2.5692108 -9.864941 34.045395 0.083176285 -48.568638 -0.9304633 32.420948 18.601496 2.3038507 6.6820016 8.170743 16.24117 -25.048433 24.811205 16.55998 -9.41666 54.387993 -33.983906 -17.888552 15.529316 39.457016 29.391033 38.80612 13.092476 -47.59349 -12.387099 19.479877 -75.997025 56.082397 28.773623 -44.823593 29.072794 1.2780144 8.820247 -38.111828 55.734013 79.56032 18.840082 22.943829 -10.385585 51.655853 48.028824 -33.256012 2.4824886 15.546604 13.883288 82.297195 -26.27746 -31.259499 60.21496 -47.971107 11.195353 38.057343 15.599036 -32.318333 11.834922 -5.602888 28.292027 66.99226 38.558376 71.34135 -15.063002 -64.71909 4.6550117 -30.18691 -2.9471383 23.781149 -8.2922 104.858185 26.540895 -34.048016 1.1714556 29.84317 40.19168 28.50246 -13.348733 -10.809529 4.583417 45.686264 40.484013 -12.961569 -7.483167 -39.877438 9.464575 -36.413822 -1.9269254 7.781972 -12.72359 15.41865 -32.216564 11.663525 -4.1219487 23.866682 22.389652 5.9131427 25.156437 1.8056698 29.089087 3.476882 5.0450974 8.113146 7.9323187 2.9265714 -4.8268714 21.505318 48.156746 22.0077 -6.483922 -13.977847 2.1239853 -3.8293726 31.021042 6.5568666 -9.893359 -29.895977 -18.775589 -20.623041 29.487423 -8.531745 1.8412552 19.01274 -26.010582 -10.382731 -7.6999493 0.96963567 34.141136 -17.442581 -37.32173 -37.77275 7.2679267 19.17508 15.236166 2.1022568 9.786974 12.029536 6.665938 -10.03319 4.752759 47.3001 -1.3326483 -49.498775 -21.31357 -14.1326275 -10.006811 -1.7048951 -5.789972 33.70878 10.465755 4.769701 -27.725515 -7.40074 -5.606065 11.698931 11.140401 -23.584478 20.264029 27.520105 32.22538 -0.68248546 -58.327778 -27.35641 12.6891775 -27.805908 -23.126558 11.328964 -3.9011617 11.067834 -18.12516 27.697525 15.034799 32.92771 -5.7467732 0.88198084 4.677804 3.0371995 0.43768787 57.2953 56.566822 -4.120001 -27.469517 26.785545 21.402819 6.6541033 -16.59809 3.4461365 -2.7844024 38.095905 -31.51059 -21.56084 -17.337526 44.364468 13.527769 13.588957 -17.788713 63.83588 -3.1945724 19.922722 -50.11751 -6.8400593 -14.787722 29.081663 15.044568	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-alpha-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.
45480644	-4.6205854 22.336163 7.9367747 -22.025997 3.356788 -49.80193 -3.472324 4.7515078 8.041477 9.446683 13.5971985 -25.211939 -17.370434 17.30769 9.99431 -10.772267 6.934895 -7.4524302 -68.649185 27.53356 -31.014692 -37.351612 -16.97903 -32.407604 -28.211763 16.259117 4.572186 33.015713 -8.04738 -24.602245 11.24817 -14.724395 -0.44379935 31.907225 46.822514 12.096543 -17.203913 44.371693 -6.874868 15.580487 -24.219864 -3.2736497 -10.535937 -7.828678 -24.448046 -14.593702 -3.0724514 11.26386 1.0154274 56.185673 30.988934 0.85975885 27.749538 9.12008 41.152462 -9.054392 -1.0518378 16.579264 -11.767471 -7.6406755 1.2691406 -33.212006 7.700719 38.647068 -4.497452 2.063806 11.088818 11.0022 6.457452 -15.304741 -7.21229 8.91963 -36.1493 22.06239 -6.765865 -11.026962 -40.41814 31.408577 2.364189 23.287868 -41.777973 -15.860192 -8.302632 21.566101 17.999422 -12.363305 19.098555 6.3758087 43.148563 -15.410757 -4.642862 8.693016 6.6020246 7.9193325 -2.4982731 -5.4038258 14.360447 6.6910033 9.434195 5.5418344 28.560505 1.8617634 -32.471756 -6.171926 8.5025015 15.5203905 -1.555735 -6.2730317 2.0260148 30.209974 -27.533583 11.526567 -16.754864 -2.3119686 32.54641 -21.573133 -3.2444384 21.96769 29.805285 28.049717 36.144787 13.196334 -32.229927 -7.3504305 25.84358 -72.16509 53.757404 36.59132 -24.743246 25.10751 29.117584 -6.0583324 -38.382423 47.077698 52.2974 3.2483106 10.960392 -3.2581856 51.998154 24.6153 -29.285013 -3.4148774 1.6179136 15.292031 62.57659 -44.978176 -20.518938 47.59611 -43.72898 3.8301213 25.205809 4.491103 -32.767708 18.657877 -14.011021 14.912745 45.03835 32.84211 61.63737 -18.46977 -55.311546 6.936812 -25.475327 -16.936134 26.813158 -7.129002 71.76027 36.109177 -34.56467 8.861959 22.085482 43.06066 10.556138 3.02754 -10.416308 -8.98685 49.060944 38.383854 -39.225986 -39.625427 -10.046413 7.146455 -28.104267 5.691419 18.566807 0.3524698 -7.3686285 -4.0839186 18.474508 19.65734 19.57955 31.89347 2.1640797 3.7632244 3.5578191 7.414694 6.7537527 11.259437 15.903035 5.859509 -10.375044 -8.774956 18.44664 38.904186 12.411007 -14.496319 0.8350908 8.333873 5.0291657 19.46626 -2.8588784 -10.122472 -6.2971363 -24.220541 -11.668976 19.063673 -19.105955 4.1372404 20.17122 -16.688955 -6.384247 1.6235578 -9.536086 22.031784 -44.776363 -12.562959 -23.817772 7.204056 -6.2754464 23.756802 3.2264452 15.470517 -9.858051 -10.814569 0.49471745 5.0048733 37.015263 -0.85982406 -33.1093 -7.402742 -4.8896585 -5.4074917 4.091425 -10.624542 24.026005 7.3771877 7.557225 -20.037407 -15.329196 3.438406 19.117197 8.234413 -8.970183 19.397156 7.3199015 12.200945 15.814461 -39.19095 -16.141396 5.0863953 -15.397254 -18.667707 -5.204123 -7.8894215 13.271923 -5.492571 9.652521 2.8330338 33.19716 -8.246037 -5.6944656 -14.822735 4.312989 8.239672 38.763004 28.793398 -8.225434 -13.558804 21.18917 4.4097834 -18.17185 -10.431908 -7.5609117 12.627678 37.355717 -7.529477 -5.378892 -7.5855846 33.501537 8.36312 25.321365 -8.072417 47.523132 -14.336177 7.541259 -45.43541 0.12152334 -9.932551 18.742867 18.666548	GPL-4 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
6453725	6.4429846 10.144629 4.2382107 -13.302269 7.8659377 -10.762253 -4.994715 10.88591 -10.637209 6.975424 14.71911 -15.274809 2.8886003 -0.77254295 -1.1813511 -9.23472 -3.9784048 9.541996 -22.185762 0.69850457 -11.50623 -11.084368 -1.8925791 -22.049105 -8.951437 15.872077 0.9522547 17.526398 -11.46331 -13.04251 1.6488595 -10.409649 -2.7150428 11.137077 15.192647 12.96652 -8.251018 28.083868 -4.576214 12.723167 -5.394442 -16.649824 -3.3029678 -4.8474436 -20.575861 1.66739 -0.9053253 3.660678 -1.1396551 8.704694 15.951745 5.029368 13.568979 7.9893894 12.251229 -14.819918 3.0952978 -1.5752348 -1.2173243 -9.223873 -1.6471082 -20.764654 5.762209 22.803381 10.409912 2.5214832 0.42226142 -4.1385818 7.110067 -6.545513 -0.70170987 -1.7274542 -10.573636 11.328298 -2.8249946 3.8816152 -7.0678964 10.118825 2.7201061 5.363932 -12.681516 -2.99837 0.76897323 12.962614 2.481968 -1.6324688 8.661929 6.431722 23.973059 -9.390555 2.118346 11.244742 12.120638 -3.9159873 -1.4981511 1.2063715 5.9076343 0.1718837 10.507733 15.066043 11.490545 9.974451 -8.009953 -1.1314391 -17.807568 7.8171377 2.4592052 0.039318178 9.029578 20.091698 -13.244458 7.29726 -18.178898 -3.5760622 6.864032 3.0046346 -5.012176 7.599849 11.493696 17.604002 24.356886 5.861253 -15.116353 1.0701944 9.149818 -34.176598 18.238464 24.141586 1.7256035 15.051822 21.483982 -13.101468 -9.021777 8.579803 13.6558485 -3.7713132 10.051948 3.8655934 27.238226 -0.21306466 -11.49863 3.0924478 2.342235 9.980829 23.71049 -28.632105 -6.785752 23.372986 -17.502554 1.6624402 7.761925 -0.39644635 -17.263409 5.3284626 -10.916443 8.146571 9.118805 21.574791 29.336319 -2.3984237 -17.651901 7.9402337 -13.141066 -14.800071 17.523804 0.614221 10.805501 18.566383 -9.392022 14.23054 10.544535 21.582153 -1.4265354 1.8785892 -5.0481396 -1.8177505 31.318312 10.590499 -21.220638 -25.690794 2.0917687 4.6800013 -10.649583 -1.8575423 14.712128 8.99706 -6.083455 1.4809685 8.938887 16.358688 8.431706 26.365057 -5.0983806 -3.690019 -0.60000277 2.3549306 1.4366544 12.5602255 8.478149 2.685831 -13.078413 -3.147326 6.5200543 5.794861 6.517503 -11.1214285 1.0172535 -0.7491128 3.3028963 2.3863506 -8.056869 -2.6576204 8.1061735 -15.966207 -2.3328404 0.9537287 -11.264872 -0.11801958 18.308128 -6.5893474 -6.6407423 11.324796 -9.483202 6.817419 -32.361008 0.8093241 -11.336957 -0.8516275 -9.71241 13.910781 1.9486928 5.588067 -10.244756 -9.820276 4.2428513 -0.53585446 20.847448 -0.48717847 -10.449458 0.69859815 -1.1825783 -4.8687754 7.741731 -7.6582212 9.305766 6.947799 2.761658 -4.4757276 -6.1631427 14.614641 9.43823 2.190095 1.1568193 4.603438 2.6162455 -5.6124067 11.180633 -13.170681 -13.11227 -9.572148 6.2109375 -10.594344 -2.4811733 -10.418356 14.972163 -0.2049626 3.379514 -11.648193 15.248097 -6.9228816 -10.212857 -5.753614 4.908895 2.846067 4.9696836 21.645447 -6.5462756 -8.948238 13.521713 -7.9686685 -6.567187 -2.9767778 -7.7333617 -1.7362963 17.6034 7.1058245 4.4650617 -1.9654151 11.548658 9.070156 17.633183 6.19263 11.876094 -3.8947246 9.018012 -13.901529 4.0538096 4.5460696 8.812083 9.997482	N-stearoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It has a role as a mouse metabolite. It is a sphingomyelin 36:1 and a sphingomyelin d18:1. It derives from an octadecanoic acid.
53478024	3.4705563 7.223967 4.0539384 -11.626938 2.4100316 -8.185799 -4.981617 8.705155 -7.819207 4.682608 9.053927 -12.213191 1.7318138 -6.350065 -3.7406828 -6.300727 -1.6850623 8.84756 -14.188245 -1.2465986 -8.174106 -4.5374465 1.5808594 -19.199223 -3.0852134 10.294302 0.3206255 12.17348 -9.201862 -8.58081 2.1413944 -8.587716 -2.6135774 8.39759 10.1061 8.304334 -8.379039 21.629408 -2.320166 11.282477 -4.799211 -12.887839 -1.1574808 -5.281551 -15.473914 -1.2456933 -4.448499 6.6617503 -1.4140334 11.398045 11.357454 5.9752364 8.356354 8.280781 7.5630136 -10.897951 3.313965 -2.6097088 -0.18992123 -4.245546 -3.6651907 -16.668884 2.0180488 19.232403 8.640618 1.4870734 -0.35971 -2.2229488 6.636575 -1.7347925 -1.2920245 -1.8541 -7.58869 9.533459 -4.0750155 -0.11221263 -2.5718074 9.630449 1.8847932 2.857249 -10.773507 -3.1375933 -0.13138577 10.418055 4.3757844 -0.039210267 6.2595277 6.4841933 19.212132 -9.640199 4.6716194 9.702277 7.886956 -1.0242189 1.4195627 -1.5842491 4.014558 -0.655167 9.063417 10.720079 8.687957 6.66361 -7.741211 -1.385776 -14.881367 7.427272 3.1042984 1.6081365 4.484147 14.389369 -6.3610597 7.9737906 -12.113263 -2.6027737 2.1988318 -0.35653982 -2.944036 6.0945697 9.353947 13.155021 17.269516 5.468434 -10.993908 -2.1019974 5.925369 -22.251314 11.619657 16.809444 3.6761084 10.140765 17.447641 -9.938623 -6.699486 8.138058 11.875648 -2.6998458 6.5360556 5.754071 21.238865 0.37434828 -11.519458 1.6048336 -0.32468176 7.0296497 17.930174 -23.658644 -7.7581353 17.089361 -12.424647 3.258378 5.609286 0.94278145 -10.487066 4.0868454 -8.404154 5.976799 10.579805 16.833847 23.895794 -1.8204678 -16.648771 2.532296 -9.368112 -11.904536 11.281541 1.2862195 11.222609 14.325172 -8.60557 12.321544 7.951503 13.780793 -2.7397244 2.0452907 -4.533135 -1.2917045 21.823875 9.016218 -19.727106 -20.385025 2.2254863 1.603191 -8.019653 3.2398465 10.822543 6.891988 -3.0707119 2.2693553 8.192051 13.576936 3.8270319 20.521479 -3.754057 -0.2745226 -1.1730995 0.81124854 2.775045 11.607195 7.601002 2.9099956 -11.46811 -1.8970757 5.609091 6.9746666 2.9755778 -11.408841 1.6080048 1.2760719 -0.34913653 3.054067 -7.4674654 -1.9261976 8.293684 -14.115649 -0.077566914 -0.4730466 -11.355965 -3.3097014 15.065512 -4.9609337 -5.3895144 9.664058 -9.106198 8.828911 -28.394522 3.8876102 -7.7488017 1.9128903 -10.791806 10.674328 1.7252175 3.7795985 -9.341035 -9.035116 1.9081348 2.218256 19.088177 0.9115221 -7.872668 1.8430421 -1.1488863 -4.3466983 5.6722684 -3.9778385 5.452173 4.4040556 4.3854766 -3.6395707 -6.06822 11.400877 9.533641 -1.7231768 -2.9870758 1.0620732 3.1541286 -4.927945 9.3482685 -12.081106 -9.954976 -6.1156983 2.7809284 -9.610377 0.38949776 -7.1109104 9.907534 -0.7482732 -0.20672615 -9.806802 11.799664 -5.6409683 -8.020146 -6.0386963 3.1172829 4.494583 2.655681 18.32514 -7.2219396 -8.421749 11.353885 -5.9398565 -8.114223 -1.8303807 -4.841003 -3.898265 13.724609 6.66623 3.3471994 -3.4653633 9.959038 7.8548427 14.050247 3.9957335 10.925795 -0.87973964 6.5152454 -13.1235285 8.402175 -1.6431189 6.866042 9.10823	DG(16:0/14:0/0:0) is a 1,2-diacyl-sn-glycerol that has palmitoyl and tetradecanoyl as 1- and 2-acyl groups respectively. It is a diacylglycerol 30:0, a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a hexadecanoate ester.
70678932	3.8466432 11.703229 6.2986593 -12.299525 2.9099507 -16.576723 -5.6842127 8.603908 -3.8373437 7.610957 10.126568 -14.36158 -0.48786798 -2.629013 -0.9492141 -7.8555923 1.6977942 7.659629 -25.74349 3.032008 -9.847054 -10.321593 -2.3978937 -23.123106 -8.675829 12.62543 1.2692494 17.19951 -9.63611 -11.9983225 2.5611973 -9.304427 -1.680954 12.899478 20.008247 9.743376 -9.99356 26.911985 -1.7538782 11.81327 -8.759738 -13.739993 -2.424406 -4.987867 -18.13161 0.09784147 -4.567862 9.231457 -2.1900287 19.746994 15.4906645 6.0628953 13.872929 8.952738 14.061907 -12.0208845 0.84235203 1.1318301 -0.7851963 -5.939521 -2.1716535 -21.376915 1.2652644 23.519693 7.5775146 1.2252761 1.0693593 -1.2939322 7.599888 -7.233439 0.33470684 -0.19232199 -11.856065 12.075482 -3.826764 -1.3707204 -9.532426 16.149418 2.2049468 4.3523164 -14.436084 -5.4545307 -1.1037024 13.279892 5.9390607 -0.64817667 9.765908 7.3550644 23.96689 -13.756189 4.770272 9.780111 10.555795 -1.4038668 0.32694143 -4.5012865 7.448394 0.7600946 10.028352 10.453649 12.911889 7.079921 -13.874473 -1.5293963 -12.356739 10.640521 3.2626781 1.8428646 6.5050936 17.155844 -9.817744 10.794936 -12.663493 -4.4260263 7.4166026 -3.327049 -6.7096744 8.878208 15.03765 18.033648 24.369123 6.548628 -14.244839 -3.127037 9.9586 -34.895958 19.020605 22.705244 -2.9681592 15.937661 19.180082 -10.532592 -11.170309 13.672379 21.92488 -2.0994003 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981104 1.8470442 8.886236 27.922478 -29.42349 -11.698154 24.85753 -19.8772 3.377932 9.201081 1.8397481 -15.815572 6.13855 -9.062425 9.36549 17.157745 22.285723 34.405785 -4.41914 -26.108604 4.8972316 -12.286349 -13.547571 15.78785 0.7475721 22.205914 19.396385 -12.726636 13.514596 11.570654 19.241919 -0.010393987 1.1390073 -5.554637 -0.39433306 28.59002 13.064322 -22.058819 -21.629944 -2.0477667 3.4701579 -12.52488 2.8380673 12.799896 6.3407793 -2.1172023 -1.855999 9.943588 14.194846 6.241545 25.210566 -2.891586 1.4192982 -0.09710947 5.103522 4.2160864 12.956693 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110088 0.24366176 0.56956 0.08707054 5.299939 -7.7121577 -2.232681 6.1461515 -18.333385 -1.592113 1.5113792 -11.555471 -4.046358 18.879705 -8.776738 -7.04238 11.004016 -10.280313 12.858034 -33.17291 0.93831193 -13.327126 1.9034231 -9.17795 13.220646 3.022891 4.9924636 -7.775918 -9.163411 1.2517302 2.2034228 26.200167 -0.23447002 -14.420661 -2.2573538 -3.6378589 -5.723128 5.332786 -5.3473463 8.749793 6.93569 4.201286 -6.5620008 -7.297059 13.868086 12.010066 -0.6971543 -5.3213344 4.087801 7.137259 -1.7606602 11.584046 -19.239626 -14.558547 -5.7632446 0.79044133 -12.642741 0.4499037 -8.018334 11.359109 -2.4595447 4.0914493 -8.867399 16.672184 -6.8845897 -9.2431965 -5.953539 3.077308 5.145496 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.512263 -8.427699 -2.1090643 -5.256432 -4.1828337 19.263134 5.399696 0.8804168 -6.733963 16.078022 11.669618 16.003565 2.6387146 18.729053 -1.2884817 9.818938 -17.333984 8.846556 -2.509151 9.776401 10.729763	2-palmitoyl-1-cis-vaccenoyl-3-alpha-D-glucosyl-sn-glycerol is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
11144580	6.810522 7.570891 -1.531556 -4.7177787 -7.429623 -9.177062 -6.2834406 -1.6885929 -0.1354688 7.425571 9.244763 -10.9489 -2.9093258 12.518179 0.7478048 1.7088332 8.038741 -4.624819 -13.638272 8.003024 -12.010521 -9.454749 -8.762438 -3.2201378 -12.720489 3.6360803 2.0120275 18.90665 -0.81910694 -8.762264 4.0497904 0.8482456 -4.3130245 8.846514 16.09699 0.8091925 -2.6880164 4.2383738 -7.8666906 1.8908792 -6.8698645 0.8039998 8.482235 -1.7416673 -2.9704106 -2.742519 4.6787343 -0.34277362 -1.7133908 8.395023 8.198634 -3.2505763 4.932795 -1.6254157 3.6628194 7.282454 3.8909953 8.737305 -2.5130925 -2.0376854 5.425327 -11.885172 0.9938928 15.245434 -4.9153185 -2.8814757 5.399681 6.2021275 1.3447192 -5.292862 -6.4743767 6.9277196 -8.451115 -1.678648 2.6741807 -6.5458827 -5.009615 10.521519 4.3192163 7.32961 -5.032323 -1.0117793 -1.4957225 10.4845705 3.9704666 -11.806239 7.1557455 -4.3903337 16.80072 -5.5539184 3.5519571 -5.5518847 -4.329562 2.6573024 -2.6083899 9.5446825 -2.4610825 3.48353 -5.708829 -0.68141913 3.4075365 -9.350749 -9.173917 0.23888758 7.487724 2.1413288 -11.650611 -4.091325 -8.320225 8.075049 -8.94812 -1.4535071 3.852384 -0.39123523 8.079646 -7.187907 -1.4920765 2.208289 7.118552 9.500165 3.413538 5.4143014 -6.0062795 -0.72396004 6.9930673 -12.145439 12.736896 8.2707205 -6.787623 6.777548 6.1655307 2.575438 -12.850516 2.3990974 8.65188 0.011694409 4.989161 4.3623466 11.201363 5.7754183 -8.472554 0.52272964 -0.3600241 5.59225 1.7072968 -7.564774 -6.4495277 6.516796 -4.6383157 -0.13689889 -5.0320697 -2.4419892 -10.330139 5.29551 7.233347 -3.434878 5.4651656 5.9537597 7.557342 -5.1519613 -7.544377 1.4023113 -6.66942 -6.868758 -12.340107 -1.4982938 11.637605 1.7518436 -3.303321 -2.3920715 -3.567389 7.6751814 1.0879275 1.2862484 -6.1781454 -3.5406146 2.1377256 12.502985 -5.207708 -3.0357 -3.845797 6.571933 -7.8645124 2.062532 6.6637883 0.28127384 -0.13839501 -0.897333 5.180591 6.4617786 8.009195 9.511723 5.831105 -9.512599 5.2165403 2.230709 6.61912 1.5177044 3.314491 3.7203414 5.9437346 5.38295 7.1397505 7.598464 6.5889716 6.2800703 2.5698373 -0.7602459 2.9872713 4.599232 3.7317896 -5.062998 -7.42536 -3.3285737 -0.5622324 6.11589 1.8822188 -3.2911286 -0.7638706 0.08103258 3.8902047 -7.6494713 -2.9444313 0.5112663 -0.66615164 -6.751452 -6.4355693 1.8411262 -3.6840942 10.552031 -0.5351583 0.42840493 3.8208 0.38858032 5.9836326 0.6949681 3.979644 1.3542675 -1.5148321 -9.647617 -8.240051 -0.15569964 -0.7893473 1.5787879 -2.4822683 1.5035194 -3.6261036 3.9805648 -3.8420205 -5.5007997 4.5965123 1.3804587 -1.1536024 6.81546 0.09693847 8.030741 5.472486 -3.4922817 -0.24128655 5.91411 -5.200172 2.7603161 -6.0772324 0.54582345 -4.717731 -1.5455096 3.1051269 -2.9770992 7.8806686 -1.9475899 -1.2220868 -5.1944475 -8.018566 3.9069095 12.1199875 0.35937002 -0.62189126 -3.4192462 -1.8140621 -7.489297 -8.826555 -2.9096673 1.4444414 4.1382885 4.310339 -7.8841166 -15.421178 -1.5027755 11.943419 5.4049134 3.3182952 -1.5011662 15.470169 -6.8175273 -6.0960655 -15.1850815 -2.9490635 -2.648172 1.7960256 5.3559237	6-deoxoteasterone is a 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. It is a 3beta-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It derives from a teasterone. It derives from a hydride of a 5alpha-campestane.
102498945	6.63998 4.357055 -1.116813 -1.5137973 -2.3179672 -8.015008 -5.0374813 -0.89908296 3.584462 8.081877 8.027233 -5.6658 -3.664803 10.18973 3.4199386 0.20727459 10.372603 -3.0721552 -10.35853 8.404347 -7.7814455 -7.9957175 -7.6846657 -0.9483043 -9.494753 0.91828096 0.37901506 14.904664 -2.005569 -4.1159387 0.79140747 4.0425115 -1.6140264 7.1052194 11.086844 -0.30687255 -2.2906952 5.6733418 -4.29502 -1.6642075 -6.7700143 3.0184777 11.995118 2.0132475 -1.2171732 -2.2357934 4.9060383 -3.0713897 -3.1161697 7.7987704 4.8398275 -3.5278308 7.032353 -1.3693318 2.0187006 8.647375 -1.987463 8.307179 -3.1097457 -0.43443978 7.4954624 -6.8470216 -2.8024516 10.55216 -6.2017717 -2.3122795 1.4731153 3.9307227 3.9096851 -3.9547915 -5.391064 1.4531009 -2.9174247 -0.051406298 4.043782 -7.1915684 -4.2220616 11.375228 4.87311 5.551059 -2.630774 -2.884351 -1.036511 7.86201 2.2214563 -8.036455 3.246202 -3.4946098 11.731191 -4.530038 5.6557016 -2.7088532 -5.6403694 3.5926332 -1.9172868 4.0567155 0.76786083 -0.7664306 -3.67129 -0.9518799 -1.0524901 -7.9694386 -9.616972 2.0129874 7.3884616 4.9228196 -9.378295 -9.154919 -5.6578565 8.029908 -11.821878 3.7797136 9.260636 -0.61181504 7.8326178 -6.380658 -0.17151837 0.7844168 4.766029 9.106159 4.291924 3.5420527 -5.5438848 -5.7214947 8.640924 -10.5433445 10.753323 2.2539113 -5.5050797 8.062538 2.3895218 1.1991733 -8.609406 4.720082 7.1693587 2.3958848 8.9376545 2.0455256 6.6434937 7.216073 -7.5673385 0.9414633 1.5349029 2.8788748 3.1137817 -2.2564576 -7.436032 7.9263678 -4.4355116 0.6397747 -1.2573396 -2.0246162 -1.618257 -0.10593125 5.051799 -0.28068805 6.2356534 3.4375699 7.3450766 -2.8077197 -8.07302 0.8224815 -8.786948 -0.9434236 -11.821639 -2.7187202 11.226254 1.1893224 -5.5042763 -3.3742929 1.629222 3.8456876 2.7612557 0.81687576 -3.2634234 -0.9163281 1.2676783 9.722922 -1.8220433 3.1833413 -4.058751 9.153342 -6.823198 0.9708183 5.669655 1.0446389 0.6196359 -2.5819824 3.535619 2.7332811 8.402974 7.4389443 5.9568386 -4.7787895 2.9050148 1.5696776 6.7286196 0.27441227 1.5925555 3.690812 3.6212237 -0.23347837 7.831332 7.716695 6.7474904 7.4152913 1.8764429 1.3499048 1.2013736 8.763347 -1.332931 -2.2842743 -7.410164 -5.3811946 2.091989 3.866929 1.5932319 -6.1454115 -2.97608 -0.036960147 3.7360375 -6.4048915 -4.6904182 1.0290084 3.5071528 -9.03353 -4.5067725 2.213608 1.5429288 7.3905873 -1.375772 0.07460298 5.5890694 1.8621733 0.6656528 3.7257233 5.486596 2.1075318 -3.4181151 -7.5883718 -5.95237 -3.0979176 -3.6672134 2.8180516 -5.98648 -0.1302138 1.0460086 3.7707183 -3.2913847 -5.8770256 1.2005544 1.7943795 -1.3551309 2.7713256 -0.6959269 8.515207 5.1577926 -6.4115596 0.8282942 2.1096358 -6.5095353 2.1771102 -2.6591873 -0.156448 -5.487686 -6.987459 0.58625287 -2.2703757 5.428396 1.1496426 -2.3462982 -2.233179 -4.599514 6.7980485 10.872311 -0.539521 -2.2189577 -5.279755 -0.5660259 -7.5295067 -8.5884905 -5.465515 0.9749398 2.556519 1.7378284 -10.115332 -10.14211 -3.3070414 11.736304 4.392849 3.3995152 -4.9076495 14.273823 -0.38557893 -2.880898 -10.979596 0.37828577 -3.6296854 3.8521023 5.5570555	(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is an androstane sulfate, a 17beta-hydroxy steroid and a 5alpha-androstane-3beta,17beta-diol monosulfate(1-). It is a conjugate acid of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-).
21158605	5.315312 7.686499 2.383109 -6.273539 -2.5776873 -7.434217 -5.3107057 2.6354766 -8.949687 7.7275662 11.9597845 -6.5550632 4.8772 2.9395332 1.8846728 -5.016567 4.5690427 5.63296 -12.185723 3.4532993 -3.7660246 -3.5855594 -1.3775533 -10.085342 -5.679242 6.4675555 4.407894 13.534619 -5.836115 -6.6709003 -2.3063073 -6.047936 -3.5732465 5.398453 12.8097315 7.3311353 -0.4431858 8.374532 -0.39930338 6.5690045 1.2363318 -8.437085 -0.45808706 -0.91688365 -8.258223 3.266409 -0.721153 0.9646449 -3.0663345 2.2436056 7.914429 5.3114376 6.502782 6.055278 2.2874918 -4.89948 -1.4594741 0.46181256 1.1838447 -4.718647 0.7584652 -8.600503 -1.9682028 10.431646 3.3378854 -0.2551443 2.3219626 -0.23960471 6.0525117 -9.959957 5.7519298 -0.68952316 -6.368226 1.5892903 -2.0627398 2.5432305 -5.5728655 7.872071 2.8736322 3.44526 -4.318435 -0.79593587 1.6996228 10.015142 1.8348258 -1.3153135 -2.542838 0.5597302 9.232044 -6.2436185 2.946048 3.8874977 7.4069424 -2.2980504 -2.6342518 0.6146037 -0.3160026 0.41380575 1.3829063 3.06119 4.575059 0.8744247 -5.938802 -2.3898077 -7.2666316 6.0747604 -1.576882 0.08151728 5.028148 7.602945 -6.257995 0.50446516 -11.715477 -4.6390686 -0.9297064 2.153366 -6.5298233 5.5957747 6.2027626 9.507931 14.26218 -0.12621301 2.7138493 1.1562058 7.9241557 -18.563429 8.77806 12.344519 -4.5061564 8.943917 9.9896145 -7.0396447 -4.248428 2.1673012 7.52205 -5.366015 2.7031806 0.71526814 12.45204 3.5221057 -3.6274457 0.83345276 3.8866591 5.9233866 9.205035 -14.557759 -3.8090398 8.453217 -6.61671 -1.2405142 -1.3840457 -1.5384467 -9.871149 2.104081 -1.0324745 1.2489163 -0.07494035 9.153656 13.920549 -1.9515816 -11.560352 7.2568407 -0.52187836 -6.1990476 8.335997 -0.16185722 2.7750924 10.095354 -3.8649828 5.879166 0.27031493 9.179054 -1.9317038 3.5372326 -1.8912442 2.6474795 13.115218 3.8633363 -6.2330036 -6.5390143 2.7982578 2.6232715 -6.8038154 -0.5504017 6.5213947 3.262216 -5.610646 -1.3999579 4.3493166 7.3520536 3.625961 12.468946 1.3746529 -3.2720916 2.0198185 6.571698 7.054938 3.9516551 6.313226 1.4967667 -0.84522235 1.8806217 2.86911 0.3327564 4.175567 -4.776557 1.0209819 -4.999495 3.887385 -2.4405231 -3.3560002 2.2835052 6.0404425 -9.351291 4.133027 -4.2135534 -0.46609634 -6.9044538 6.4172387 -3.4106843 -2.710311 8.821928 -4.972453 4.5755587 -15.4916 3.5968866 -7.33007 -0.21489324 -4.7049403 5.7681103 4.93896 2.2512825 -0.5699839 -5.1511316 3.8154635 -1.6109328 9.3337555 -4.7133403 -7.36612 -7.3579707 -2.2706459 -1.6675872 1.3567075 -4.2365894 0.71589035 5.2968965 -2.3923237 -0.21223402 -4.3114643 9.913461 8.67466 2.1792321 -1.0463656 2.4393952 3.519051 -4.953135 9.849014 -2.1287968 -8.517467 -5.0730705 5.3211803 -6.1722045 -2.7807207 -3.815955 3.0420325 3.4481304 7.818706 -3.4162123 8.564839 -3.201195 -5.7958612 -1.8267407 1.6372316 3.3986862 -0.4988252 11.92551 0.28578725 1.9435079 6.00908 -5.4302273 -7.690077 5.9140134 -5.091927 0.8104999 8.404755 6.738523 0.9936037 -3.5620809 7.910917 6.643211 6.8650403 2.9710722 4.9075017 -1.6115831 2.5508177 -1.4632419 1.5196272 2.4620492 3.6798604 2.2325838	8(R)-HPETE(1-) is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(R)-HPETE. It is an enantiomer of an 8(S)-HPETE(1-).
145944450	1.9564638 5.4708314 -5.086007 0.47872153 -3.169333 -4.0030694 -4.8534307 -0.03707473 -1.9966223 4.785032 3.818864 -3.4975548 1.3885374 8.04586 4.394471 1.3341634 5.9205155 1.4532268 -6.632205 6.612796 -6.538768 -4.462531 -3.160084 -4.7127624 -1.4003661 2.2907915 -1.6573148 8.29279 0.42118412 -2.8220038 -0.6576917 -0.9925132 4.887432 5.63395 4.0631104 -0.018498778 0.705327 1.1233364 -0.43483278 -1.8732758 -3.3170786 1.9933745 5.4235816 -3.224061 2.4632812 -2.9945424 5.863517 -4.346537 -2.160745 3.904702 5.6115227 -3.0891256 4.0351353 1.8395485 0.44170845 3.5312142 -2.8911688 -1.8535999 -3.580521 0.7258685 0.4323679 -0.1833513 -4.026402 3.3940122 -1.0589246 -1.031229 -0.363227 4.0834866 -0.9941375 -0.97477365 -0.083989464 5.272275 -2.045751 -2.20918 0.85740614 -4.6080832 -5.190429 7.841704 6.7064857 5.322331 0.48004848 -4.0152497 1.3139404 3.7927344 1.2865996 -4.1412024 1.1666067 -4.0203013 9.318735 -5.7030063 1.0064201 -4.4307003 -1.3456546 0.51474124 -1.2506043 3.314981 -1.5716716 -1.6308131 -5.868359 -2.6716766 1.0632644 -8.330482 -7.273861 -2.2853546 9.374179 -0.3953597 -1.7982072 -4.3702574 -2.7442782 4.6978116 -3.1146405 -1.9968163 -0.4174558 -0.06843844 6.298684 -4.9649997 2.7398899 -0.6657786 4.1566358 4.61291 2.0930016 -0.76476294 -5.441509 -3.007379 8.669876 -7.9087553 6.6948557 4.732114 -2.6094341 2.940981 4.8156643 0.1577317 -8.702311 1.1828309 9.250475 5.165177 2.581165 -1.5199543 2.120273 5.8055425 -2.0718863 -0.8762817 1.3201019 5.253574 5.7089996 -2.6133742 -3.722668 2.769913 -3.746897 2.5182905 4.53135 -3.0453334 -9.223008 0.23159271 -2.9946344 -0.913473 7.104037 0.625591 -0.9807894 -5.721085 -3.9213827 0.1829493 -5.6811666 -0.46137473 1.2657214 -5.231216 9.621776 3.4364023 -4.6805544 -2.8987205 -3.32089 -0.1431705 4.887259 -1.237029 2.9504657 -2.1934102 0.40941143 2.8120933 -1.7946365 5.375836 3.8727736 1.1224017 -6.079511 -2.978198 3.775793 -3.602403 -5.5429034 2.765817 -0.17477222 2.0925689 5.3936977 1.8125585 1.5872562 -0.683726 -4.0343013 1.9672247 5.666339 -0.5046136 1.0715437 1.301705 3.5003273 -7.696822 3.8142993 3.0485315 1.9097563 2.2749891 -0.7964355 -2.3537126 0.4197894 3.5267365 0.3378082 6.4689445 2.153986 -1.2091095 6.2398205 2.4425058 -2.1343524 0.047007732 -1.781506 -1.8840367 6.4859056 -8.911271 -3.1386626 -1.7646133 -5.919769 -3.507326 2.5844028 -4.1220202 -0.03524794 -1.9575161 2.6648943 6.8591866 5.7616096 -2.5246553 -1.3323231 1.5305303 -0.93280005 2.596569 0.7087817 -3.5112712 -0.48600927 -8.585251 -5.8764534 2.009216 -4.000793 -2.8116102 3.212988 1.8197001 -3.4040058 -1.759479 2.6055899 6.256676 2.9011104 3.442002 -1.1081645 2.0789425 5.874027 -6.7128196 0.5228057 -3.5340407 -4.3140383 -1.0948657 -6.76768 1.3592716 -10.37102 -3.4219768 -0.06113044 -2.2313635 3.3589723 3.8394654 0.24082164 -0.42503983 -1.9968371 6.909975 7.3989325 -5.9050837 3.076652 3.3989594 -0.5377864 -3.5935788 -8.337958 -6.4697676 -4.0853176 5.6901016 5.576899 -6.9405847 -3.1867988 0.9333001 6.3228855 2.0830472 -1.434321 -1.9090456 8.174882 -1.1681223 1.4000856 -3.9824462 5.5061803 -3.7641084 0.4830415 4.109939	(1S,8R,14S)-6-hydroxy-9-oxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),4,6,10,12(19)-pentaen-15-ium(1+) is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412 It derives from a herquline A(1+).
135718450	-1.1713965 7.470496 -1.9765159 -0.5596911 2.7529418 -12.488082 -5.378676 4.917725 5.4973254 4.373356 3.4504583 -10.664072 -4.055211 8.746404 2.7188423 -3.2272816 3.783135 -2.8812833 -18.882568 6.39155 -4.701636 -6.8178515 -7.6297555 -5.39759 -3.4330063 0.62204874 -0.4144628 5.092019 -0.56703985 -7.0297112 1.0427531 -0.296701 3.4956262 6.264077 9.576482 1.4760915 -0.9607988 5.157174 2.1595907 -1.5756441 -4.0018005 1.6289566 -2.4524574 -2.198227 -4.878072 0.25873 1.3859813 2.1501179 -0.098088205 7.4280543 5.51991 -2.3791084 3.5762742 3.2921925 3.704968 -2.6485033 -2.2691312 -3.1070259 -4.3361025 -3.8444138 1.4948429 -1.4889146 3.042269 0.97464347 -5.4764514 0.35831952 1.4696118 6.0876703 -1.8028231 0.037339207 2.1803608 2.9778688 -7.7331567 -0.28054917 -2.5467722 -1.9087423 -7.2668314 7.019028 4.6075187 6.0828476 -3.059923 -7.176872 -1.6192883 5.3606305 0.3064488 -0.76134676 5.449033 3.070435 4.438155 -4.6087036 -2.2099726 -1.8111374 0.21859555 1.292203 -1.6074187 -1.0099713 3.0326457 -0.91420275 -2.1225314 -0.2591154 0.98736477 -0.73213756 -9.241496 0.65180016 7.9205 -0.23708975 4.02613 0.5630059 0.57569516 4.3856306 -5.1941237 0.64745086 -0.9422735 -2.2551863 11.729724 -4.984498 2.009125 1.9899719 5.980948 8.582425 7.3148847 -2.2128623 -10.652558 -1.7798065 5.043998 -7.831735 12.520103 5.2170963 -3.195143 7.0081124 5.388172 1.0203625 -9.187732 9.323989 14.482918 1.3173608 2.6124012 -1.2129225 9.561714 10.797106 -1.4055392 -4.2315054 3.5195858 5.6513023 13.273946 -2.4619806 -4.7370358 10.782278 -10.129797 1.2274338 8.059586 1.5288845 -12.461952 0.46086848 -2.5661993 1.6736306 11.927447 4.849836 7.382881 -6.7859797 -5.9092436 -2.2948618 -8.554765 -3.3972065 5.535863 -7.0927796 16.818766 4.989789 -4.089053 -1.8852141 0.9427146 0.04734376 8.038712 -4.6586466 2.5015748 -0.6805461 6.189447 3.2812393 0.80455375 1.3558052 -0.38121396 -1.4934036 -2.928454 -3.348127 6.39063 -4.537372 -1.4547039 -2.376899 1.8292366 -2.120798 10.116654 1.2703365 -1.294 1.3772914 -6.1748004 4.5741053 0.070664465 -2.1001465 -0.20447232 -0.27430028 1.9092718 -6.3007174 2.469801 6.2891703 2.676178 1.811336 1.670378 -4.0716825 4.0379825 4.512963 0.9429891 5.7853966 -0.7957431 3.8882308 2.7657645 6.0118384 0.8888471 4.453701 -1.1958649 -4.446782 -0.8777698 -11.012669 -3.7332938 1.4581286 -6.710983 -5.2670527 -2.3911932 -5.6261806 3.003722 -2.4988158 -1.2461448 4.45636 -1.5830841 1.3868173 -2.6511805 1.545497 6.6949215 0.63503647 -0.82846576 -2.2463663 1.7255887 -6.2454796 -5.1979814 0.15403235 2.3440406 -1.0082538 4.1258664 -1.8700364 -0.789094 1.0141602 6.380403 3.275363 0.74461395 3.804613 0.98534065 6.2106485 0.8759737 -11.756392 -1.5418222 -2.8153825 -2.686675 -4.8023963 -2.3366835 3.0106044 -1.6143452 -1.1152744 3.0402598 3.4687173 3.0590365 1.3167874 0.78039515 2.3411474 2.1656332 2.3496804 9.450195 3.5307229 3.9347153 -2.5126019 0.7613071 0.63361335 -0.081480555 -5.0039597 -0.79783165 -0.55863225 4.721826 -7.0181437 -2.3204718 -2.2386522 5.1800647 -1.5005907 1.8508157 -3.2610478 10.212246 -2.6560414 1.1532612 -7.748923 0.048045617 0.7834044 2.3241508 3.765489	Archaeosine is a 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. It derives from a 7-formamidino-7-deazaguanine.
11420157	-1.0270183 4.313516 -5.292158 -6.8182163 -3.9736738 -8.3547735 -6.1392593 3.3520942 -2.227258 6.3175025 10.508682 -9.386893 5.267202 13.881264 8.640702 -3.4745142 8.836376 -0.2752934 -17.656836 -0.9397385 -1.0505056 -9.877133 -3.10113 -11.011867 -0.77969134 -2.6796238 3.3762505 19.068773 -4.517183 -3.417753 -0.88345164 -1.5289788 6.11502 3.7552204 6.199849 5.659106 1.6742582 3.7327054 0.29469043 -4.75509 3.2470732 0.17624375 0.81456673 -11.669365 -2.3587108 -2.5463285 7.980855 -4.0779634 1.9090006 10.064692 9.22817 -3.3275573 8.936943 10.055885 2.3081093 2.097197 -9.518452 -5.866464 -4.3362675 -5.7928424 1.5198287 -4.679205 -2.462234 8.790224 -4.792213 0.47728786 4.2690854 1.2439094 2.8707387 4.86765 6.835998 1.2629633 -7.083665 0.9922898 -1.8031092 -3.6381266 -11.235123 10.885656 11.314203 2.2145913 -2.6593008 -3.9956293 -2.2771149 1.8148847 2.3651807 -1.9967532 -0.6519586 -7.0890927 11.590617 -3.8919258 -1.9627125 -3.4910123 4.9511485 0.70190865 0.83822745 2.8115144 5.090619 1.2864608 -3.067266 -2.4413848 3.0412328 -10.468911 -13.357886 -4.743618 3.8118415 5.094211 -1.8137575 -3.9677033 5.147491 -0.4474263 -5.1889286 -1.0774913 -8.934369 -3.186834 5.039386 -8.537183 -0.6338026 0.38919976 5.9702997 14.824968 8.302166 1.5997753 2.7020113 0.37610006 8.955529 -15.3582945 10.052626 8.812871 -5.4810686 8.283666 6.135695 0.68172276 -15.118656 4.1802382 16.708822 4.758427 -2.3411336 0.5230165 15.238611 15.058991 -8.549077 -2.6495357 -3.0851662 10.138171 10.727411 -20.297775 -3.5291023 0.55791384 -15.848754 2.9919293 3.1336899 -3.3353267 -23.781416 7.5222397 0.5020407 -0.5696552 9.715359 7.935373 7.244108 -11.874201 -11.929329 3.8716567 -1.8340634 -10.127966 7.2255425 -3.2349458 10.013513 10.744433 -6.9525747 -4.774702 0.30203262 9.417713 5.9197164 0.70529246 -3.7335298 -3.30263 10.023337 8.072708 -6.1421733 1.6497757 4.253793 -2.0289998 -14.566315 -5.3600535 8.513018 -1.4955466 -8.388416 2.4361184 0.46046412 2.2392006 3.5865617 6.7737613 4.4070053 -0.818928 -4.8862753 0.97799474 9.330198 -2.8362691 0.29115435 2.7507708 3.2929885 -9.065215 5.2150497 6.672687 -1.0532132 -0.9888109 0.81305563 -6.5911274 6.3105354 0.8768329 -5.5260773 8.17271 0.90415335 -8.596702 6.131173 0.85664713 3.129355 1.9671022 2.999978 -3.91641 3.3348236 -1.8549017 -9.015204 3.2303524 -12.127845 1.6724582 3.0152671 -1.3819268 1.7016386 -2.4232817 5.787647 7.6755843 1.5036309 -5.3883133 -1.2255011 0.33775538 -1.8753014 -3.321323 -3.0850546 -9.2245035 -0.33234867 -3.9294703 -5.912475 -2.9850256 -0.15185842 1.0849298 2.6672044 0.6767172 -3.6871753 4.9575596 3.2466867 7.448709 2.2870758 2.2281742 -2.7980728 -3.818106 6.279174 -9.920209 -0.8119596 -6.0551567 -2.6505833 -12.502059 -8.471438 3.1685185 -9.381126 6.176985 3.2457209 4.7058725 3.8644812 3.7342217 1.0354421 -4.855114 2.7584713 14.276167 7.5046473 0.47501695 3.9036136 7.5593696 4.5438447 -0.60158986 -19.319166 1.176342 -10.358838 5.3608875 9.193207 -8.190517 1.1232623 -0.4730033 15.799875 6.1816435 5.407905 2.9428952 11.247877 1.0662042 0.48977554 -9.445953 4.996929 -0.6482049 3.5638607 5.816951	Schizolaenone A is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a geranyl group at position 3' and a prenyl group at position 6. Isolated from Schizolaena hystrix, it exhibits cytotoxicity against ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
71581067	8.285811 23.196747 5.6983705 -12.650912 9.056306 -27.260113 -5.085431 20.405632 -0.036291778 16.642344 19.615913 -20.959064 0.97169375 5.8220277 4.362794 -11.801242 6.5523505 6.110914 -40.6974 12.559798 -22.906988 -19.538523 -18.097609 -28.73419 -18.237324 15.273234 4.470988 26.036573 -12.713175 -18.01895 1.114129 -4.366055 3.1106994 20.747494 26.137873 13.2631 -1.2634567 32.334854 -2.0857117 9.733767 -13.475702 -9.267578 -5.761033 -9.5356655 -28.564943 0.20366095 4.387022 3.4410868 -3.0653026 15.583223 26.240501 3.6683488 18.15421 16.597137 21.89926 -13.358319 3.2881722 -2.0205364 -6.577633 -16.347765 2.6790493 -22.67757 11.146893 29.13779 2.0538247 -0.7141783 3.9873343 0.3087588 8.826943 0.32246903 0.6335139 4.490451 -24.300169 15.238035 -2.1130714 4.0167227 -17.694904 15.495769 7.3046713 6.900752 -14.749002 -10.188798 0.48748595 16.55965 3.5002632 -2.431253 15.097562 8.518754 27.695137 -17.267698 -1.4480633 5.2845097 14.725591 1.5115271 -5.3541017 -2.772635 15.202369 -2.628606 11.801477 11.370762 15.167928 13.887562 -16.633617 -1.8743492 -10.00356 4.097105 3.834641 1.9284235 12.342137 30.400705 -21.935457 2.9343584 -20.213839 -4.7739673 14.015872 -3.5919018 -5.191831 6.065499 19.194464 23.47934 29.245035 2.9034038 -30.175413 -0.41943356 15.548168 -36.937824 34.203796 25.254545 -3.3282454 27.287954 24.495829 -7.6352997 -20.543602 22.377234 33.08774 -3.3270383 13.034491 3.2704158 38.993484 15.760406 -8.434848 -3.5728083 5.868457 20.976145 37.0893 -37.5769 -12.639627 36.704327 -32.78753 4.846334 18.726086 -0.5200914 -30.035618 7.3844852 -13.552569 9.820125 24.28374 30.797539 38.47298 -12.522288 -23.65221 4.067197 -27.639915 -16.626966 16.802608 -8.642077 33.85624 21.929459 -19.234646 5.3441463 10.589981 19.635532 10.44282 -5.267997 -0.8845502 -6.608515 37.18587 12.874921 -14.995235 -15.967909 2.495113 -0.76791334 -10.487231 -0.848823 23.055256 6.8454466 -3.9036043 -4.643497 8.262261 7.6122465 16.90847 24.06842 -0.0059377104 -5.895756 -4.9972854 10.117223 3.5186305 3.666495 3.5588362 0.18535693 -14.269399 -10.818367 15.695145 17.961035 4.8783426 -5.6855235 3.0008948 -4.1739864 11.838456 12.364353 -0.5419918 4.691186 6.6793137 -7.1746216 2.2026095 9.527464 -12.260351 6.1792755 21.342535 -5.857183 -7.516963 -1.857828 -13.369391 12.704364 -34.87464 -7.079639 -11.547314 1.1216526 -4.902746 6.1431017 -0.19621785 13.774606 -12.23171 -9.425243 -0.5680568 2.4922612 29.036715 -3.689634 -7.854796 -4.5607285 3.8632095 -3.6864357 1.9231257 -7.483282 14.112893 2.654731 3.8843925 -11.718787 -7.9549365 8.266852 20.273703 6.073846 3.8569305 3.3357692 -0.527054 4.6046066 10.950807 -28.14273 -13.550526 -7.86195 -1.8134053 -14.95159 -5.949048 -6.8436985 11.718633 -4.0986443 9.99446 -4.932493 16.649946 -9.42817 -6.486831 1.5214115 13.4724045 -0.0792308 20.418627 18.346014 -7.915856 -16.709562 8.234077 -3.3291786 -4.3888955 -6.5537395 -11.511283 -2.210143 20.583206 -4.6165705 1.5517495 -7.6517506 15.829084 1.9663019 21.353348 -1.7834985 19.783125 -4.9366026 6.7456837 -22.712488 4.636536 8.055965 10.316596 12.000293	(17Z)-hexacosenoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z)-hexacosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (17Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoyl-CoA(4-).
10532552	-3.8603947 9.661344 -8.098145 -3.5053804 -4.9432044 -15.218538 -7.8269367 1.8822197 -4.7367783 4.9305415 6.047458 -13.855792 3.1268616 2.9813712 -0.61078566 -2.9362683 6.263458 2.3235536 -18.159647 5.902772 -8.783355 -11.407736 -2.4205508 -11.995894 -4.7098565 2.1832998 3.468189 13.153617 -7.679263 -10.412003 -2.0999093 -7.7006893 4.520118 12.974756 8.128131 7.3473005 -4.7141523 2.9415696 -0.3537705 5.935376 -1.9250312 2.8802643 -1.6922002 -7.8727345 -7.584381 -6.8344607 4.9206667 2.2212858 -1.3337941 9.517964 10.496444 -1.2912319 5.259067 9.134829 -0.29852474 1.7531359 -4.650376 -2.2170978 -5.0923476 -3.2517648 -0.43984035 -1.4957086 -0.21744071 8.484633 -7.5123262 1.6759247 9.355279 12.049771 -1.6473639 2.3073223 2.5765474 9.448624 -12.080841 -4.8649263 -0.022185005 -8.201859 -14.864958 12.762567 13.454053 16.949034 -1.0462822 -9.872203 -2.4149976 13.330428 3.9618099 -6.0271044 1.2376672 -2.5298674 16.937948 -6.765763 -2.3387687 -4.015573 -2.5082912 6.475802 -5.9509993 8.072093 1.9411653 -0.01695577 -9.777915 -1.5222346 1.6957554 -9.844286 -16.460978 -4.4173136 14.187499 -1.0260714 -0.7398604 -7.3897023 -3.1487694 11.641114 -6.034523 -8.445156 -10.897103 -2.222715 13.097398 -5.400177 5.7356343 2.8343809 5.5959024 12.656542 4.983495 -3.5243149 -12.179367 -4.4992166 15.226261 -15.561721 20.686907 10.176207 -1.23579 9.654427 13.409055 -4.341581 -16.8283 10.013081 20.237677 3.2799516 1.5442332 -3.2138171 14.093014 14.141103 -3.1001863 -6.6709166 -2.9341838 10.231133 16.844202 -11.779745 -7.5335255 9.982356 -10.39653 -0.8651436 6.8979373 -1.9778596 -24.49229 4.0199695 0.5783601 -4.822245 16.620708 4.559136 6.4411736 -14.339776 -11.20328 2.6192546 -12.047084 -5.721589 8.323309 -8.851528 23.308949 12.483184 -13.53538 -10.159306 -6.5057483 9.145226 11.102488 -2.6237752 0.25341883 -7.659356 10.376572 13.6852 -7.6055875 -0.60702753 4.8332105 -3.6338863 -14.546402 -5.2438903 8.87551 -6.343749 -11.499198 7.5797057 5.3576756 3.173135 14.4059515 7.509088 4.6456714 -3.6063352 -8.420213 2.7575738 13.870645 -0.115593895 0.9010789 0.632234 -1.7734575 -14.669912 6.170111 13.324405 -0.18048944 1.2170542 5.620237 -4.336865 8.290286 5.5058846 4.188284 8.026744 5.940546 -3.5078413 12.561677 4.1083555 -3.893933 -0.5467864 -0.45010746 -1.4262294 7.561365 -11.464749 -9.526678 -0.20550755 -18.240526 -2.5238929 3.444315 -5.022588 -4.0441685 -0.9852222 3.3066087 10.349516 0.6049905 -3.785365 0.06518468 1.1799014 2.9276726 -1.5140742 0.41196787 -5.3228593 1.858618 -7.5209274 -7.2949486 0.51452476 -0.9507107 -9.244444 3.6773489 0.92518353 -5.346239 2.4184244 14.664211 8.162703 -3.4494984 4.5648384 -6.286296 4.509846 9.2673025 -9.058133 1.8979269 -7.2785416 -1.2401952 -11.127329 -12.827635 1.008718 -9.085697 0.30656543 4.02184 5.5652704 9.154873 1.4573904 3.3536792 -6.510718 0.41998148 14.575298 10.04403 -5.552985 4.476953 8.115318 -1.2655631 -5.68062 -19.724495 -7.152601 -6.429897 9.745184 10.85693 -7.6976304 -2.1751933 2.6240046 13.4425745 0.31394958 6.6600676 -4.868152 15.19147 -5.185588 0.18180114 -11.668325 7.7131724 -2.9275968 3.6832726 9.850614	TMC-95D is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a R-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is obtained from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
71627242	-6.8346696 17.686317 10.60265 -1.5900779 1.7650099 -49.34207 5.7217407 -1.018552 29.900223 11.05282 -1.1160223 -12.702781 -23.886448 16.078247 13.004315 -7.8033185 13.169021 -21.808424 -58.712936 28.248182 -14.126153 -36.333508 -27.965176 -12.586388 -22.024055 5.3622255 6.620454 15.14918 3.736491 -14.299363 6.063989 -4.760813 7.6239104 21.696014 41.845745 -0.21701697 -13.19227 25.382214 6.2441125 0.1586236 -27.393202 9.763246 -5.0424824 2.9632006 -7.4137363 0.5536207 -2.5716016 18.45736 -2.8436058 52.15923 17.699253 -7.9375668 25.158043 4.1404963 37.59717 0.07890074 -9.8186245 24.174452 -9.662431 -6.0920267 10.795654 -18.28061 2.4253826 13.508354 -15.191537 -0.53902316 10.926757 10.006175 -2.23315 -18.799013 1.7964935 11.711415 -24.628284 10.8212185 0.067213684 -16.730923 -41.987747 27.894358 -2.3510435 5.547458 -22.42962 -17.879671 -13.636008 7.007495 13.89646 -5.29667 22.89107 7.106304 19.840616 -8.429699 -2.5879788 -0.5951349 -1.2936039 8.450797 -4.3207817 -13.079179 21.113758 7.7303443 -0.120351955 -8.980174 24.017971 -1.6600512 -34.33977 -1.3272974 22.309343 10.455916 -2.9017172 4.1258507 4.6357584 12.154914 -18.090166 15.904002 10.327965 -5.3741517 36.271183 -23.86765 -11.235989 12.877981 25.457909 20.540483 23.554438 8.78638 -29.071194 -8.858407 16.56818 -48.310066 39.832977 19.843596 -30.433115 19.892862 -0.061865043 10.609084 -30.43327 41.288467 52.441505 11.456003 12.993214 -8.724728 38.624424 33.813633 -21.336178 -0.28430817 10.002541 11.276328 55.109997 -19.083984 -19.351624 40.404827 -31.602726 5.868661 22.145144 10.617809 -23.816666 9.671023 0.1568395 14.633691 45.838688 25.509958 49.215485 -10.358044 -45.64438 2.079528 -22.049314 -1.4586154 14.963391 -6.6468706 69.61682 18.639992 -27.274792 -0.16940609 19.406471 27.530647 20.928394 -6.460136 -8.265395 1.4102802 32.58071 31.530445 -7.6725183 -5.1103396 -26.742792 6.0714087 -24.102184 0.682282 2.7496097 -9.285038 8.066843 -20.590954 9.056756 -2.3906302 16.329918 13.137521 5.8326344 17.172924 1.6168797 18.850368 4.433109 2.4231453 5.261644 6.156546 2.6715803 -3.8970258 13.68314 33.52297 13.510094 -2.73574 -6.036967 1.7231933 -1.2126179 20.495956 4.9775 -6.528118 -19.13571 -10.149502 -13.051881 20.712048 -5.8427024 0.50917995 12.468227 -15.43165 -6.026291 -2.324012 -1.5966723 24.110476 -10.281467 -24.057747 -23.976177 8.112594 11.391881 12.592901 0.067940116 6.4050865 6.851104 4.000759 -5.9220843 3.5426538 27.125275 -2.2773054 -34.82538 -15.196682 -7.965152 -3.3118837 -0.8463108 -6.3872795 20.827282 6.41923 3.8714337 -17.62131 -6.794616 -4.6539073 8.551265 8.218132 -16.328026 13.566721 16.554165 20.548141 -0.005171612 -36.719223 -16.33857 9.226802 -17.674314 -16.945896 6.9425077 -3.213833 5.1707163 -10.869758 17.621151 14.273459 25.213703 -5.608042 2.9122405 1.8232914 3.0126617 2.5155609 38.442764 35.323433 -3.8953004 -17.15048 18.34781 16.321455 1.4385159 -7.196998 5.4859242 0.547009 25.040812 -22.599934 -14.622014 -9.748303 30.466238 8.596762 12.657963 -14.511438 43.06243 -3.6123652 11.587226 -37.082283 -6.186762 -9.259817 21.178999 9.625617	Beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->3)-beta-D-GalpNAc-(1->4)-alpha-D-Glcp-(1->4)]-beta-D-GalpNAc-(1->3)-alpha-D-Manp is an amino hexasaccharide comprising beta-D-glucose, N-acetyl-beta-D-galactosamine, alpha-D-glucose, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues in (1->3), (1->4), (1->4) and (1->3) sequence, to the N-acetyl-beta-D-galactosamine residue contiguous to the reducing-end mannose residue of which is also linked (1->3) a further beta-D-glucose residue.
23615351	0.7358322 0.24281389 1.0862825 -1.2925947 -3.5227914 -3.053658 0.477511 1.0957528 -0.2664068 2.8109522 2.4301934 -0.40103573 0.677942 0.7366048 -0.1252622 -1.3272644 2.671373 -0.2548611 -4.2528625 0.57033765 -3.4948473 -3.5525346 -0.5961329 -3.4416697 -3.1184716 -0.071275055 2.4380105 3.8715825 -1.4894311 -1.4889464 -0.6452296 -1.3278501 0.712371 3.9556959 2.37666 2.7499502 1.958084 1.058023 -1.1661026 3.6604702 -1.3258681 -0.3781056 0.6716867 -1.6857375 -1.5736117 0.7700245 2.23399 -0.17157815 -1.3118877 1.9371271 3.3663208 0.73840165 2.1571548 0.8056481 2.246733 2.7561243 1.7836504 0.37760198 -0.43249735 -1.4053166 2.1010525 -2.5478218 1.7500086 2.570417 -0.39950368 -0.50113785 2.4855785 0.18040353 0.85940343 -0.10857269 0.18570393 3.1375322 -3.2744179 1.0813884 -0.7005006 0.3998593 -2.1883414 -0.56148136 0.67333555 0.7165091 -1.2708346 -0.7800717 0.25775653 1.028122 1.153837 -1.9726936 1.1918837 2.2782004 1.5205976 0.6532985 -1.0854461 -1.3479815 0.17451572 1.3469752 -0.73001647 2.5960855 1.6439309 1.5668665 -0.16704431 0.6722053 1.7044644 0.14099817 -0.03151217 -1.3886031 -0.83001584 -0.76312727 -3.0067844 1.743393 1.3607727 2.6545682 -2.589884 -2.7172813 -2.2958765 -1.9531001 0.7548224 -0.022856712 -0.2276997 0.22757293 1.2711349 1.457826 1.150745 -0.74398494 -0.9382085 -1.1105195 -0.6622186 -2.3552854 2.4014604 3.2505426 -0.583074 2.8780599 1.6103982 -0.2441102 -3.1972978 0.4920809 2.3405058 0.4355004 0.05411567 0.9012076 4.149562 0.42077824 -2.9707782 -1.3689849 0.8183005 2.7880971 3.7062414 -5.020704 -1.1626894 1.5531547 -1.4510727 0.7858968 -0.19709828 -1.1323822 -4.031928 1.6692809 0.26270443 0.3401212 1.0329914 1.5229038 2.2014365 -0.7659145 -1.0328808 1.5681227 -1.1296654 -2.944687 -1.1397985 -0.7033707 3.1868804 2.0676353 -2.1469338 -0.3602863 0.8828407 3.7579136 0.45102915 0.04580681 0.5578751 -1.6412041 4.0838785 4.0761085 -1.399649 -1.4154706 2.80768 -1.7242227 -2.3428526 1.4744618 0.17226689 -1.0156504 -1.179733 0.7928653 0.8464859 1.2165145 1.9420648 2.2683 1.5338416 -1.1209042 1.162291 2.6646237 1.3052174 -0.9653041 -0.09160658 -0.30896434 -1.2165122 -0.022304097 1.4166296 1.2988325 -1.7425663 0.6496544 0.5409742 -0.2612087 2.3385065 0.96139234 2.033966 0.53280693 -0.87151223 0.7635525 1.1942263 1.6249086 -2.2027013 0.7103854 1.8740093 1.4187733 0.9003624 -0.18510959 -0.7788257 1.296619 -3.3201535 -2.1580048 -0.429159 1.7758415 -0.462595 0.37808555 0.6547576 2.659423 -0.87490237 -0.22306328 1.1281509 -0.47411275 1.327236 -0.9397751 -0.10636726 -1.6622671 1.2835375 1.9782281 0.36935258 -1.3392522 1.8510731 0.7861091 -0.5252822 0.7209929 -1.5902591 0.3643217 2.5085566 3.313112 0.2599205 2.185883 -1.9596852 -0.16894871 1.0547767 -1.7127472 0.85086876 1.3057659 0.17051014 0.3331027 -0.4775333 -0.86119634 -0.43931475 0.39170593 1.9458023 0.20539375 2.9992096 -1.2356441 0.5264624 -0.13054469 1.0905728 2.4342198 3.2668817 -0.3474777 -0.9640969 0.1389442 -1.215751 -0.6272527 -2.4894657 0.14538369 -3.2357621 -0.0051227408 2.6131403 -0.97827077 -1.3127904 -0.6390007 2.6818504 1.1590335 4.6455235 0.5944443 4.4977098 -2.4770474 -1.6985419 -4.475491 -1.0640637 2.7426946 3.1529527 0.41833496	(R)-2,3-dihydroxy-3-methylbutanoate is a 2,3-dihydroxy-3-methylbutanoate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-2,3-dihydroxy-3-methylbutanoic acid.
91825613	1.0849465 2.9491692 0.8459406 -6.7401943 2.2874086 -5.391338 -3.449525 7.1514316 -4.609848 3.1431413 5.8201227 -11.16125 0.79190755 2.3315518 0.9037906 -4.3024163 -0.31864917 4.0487704 -10.681841 0.8143263 -6.6907372 -6.4559646 -0.03762138 -12.707629 -1.0682334 6.278072 0.2662655 8.474628 -6.3278394 -5.3666077 0.21771312 -4.220158 0.33777097 6.105501 4.8274045 6.3694158 -3.3770256 11.539364 -2.8047638 4.8137193 -2.7394035 -7.3519883 -0.16471548 -4.1585894 -7.113777 -0.47362134 0.69826937 1.3475426 0.7067082 8.470653 6.9980903 3.3623364 4.905562 5.545505 2.4467094 -4.730969 -0.26190412 -3.249107 0.14034685 -2.5581267 -3.3623319 -10.6391115 1.5492533 10.144329 6.078745 0.06817272 -0.07443907 -0.98142093 1.9569272 0.07006478 1.3915644 -2.1933372 -3.3035667 5.7256145 -3.398484 -1.0018686 -2.2927961 9.103477 3.8781047 3.5344627 -5.413199 -2.905117 2.1572673 4.7201858 2.2527733 -1.1613711 4.1874104 1.9963337 13.214124 -5.2644105 1.3587799 3.1230645 3.6944835 -2.31322 1.4788238 -0.707399 0.71909106 0.37232605 2.2289858 6.273883 3.4882746 1.7715831 -6.620544 -1.8972895 -4.5106916 5.408365 1.0626241 0.79107803 3.6514323 6.502192 -5.906524 3.3786914 -6.9864078 -0.93789494 3.4724417 -2.8069506 -0.5395875 1.8869787 6.07881 10.524754 10.881177 3.7749205 -7.8690968 -2.3366632 4.8423815 -12.747496 6.4331656 10.581092 -0.9894475 4.555062 10.809333 -4.9377666 -5.747134 2.8818846 9.406355 -0.4244641 2.7380686 1.9890739 11.722408 1.6848685 -7.180108 0.089167364 -0.4833365 6.164869 11.85757 -13.735786 -3.7662268 7.4639783 -8.650891 1.3084189 5.4754553 -1.4865059 -10.411304 3.4660835 -5.8124933 3.5004234 6.923135 8.290556 10.251726 -2.962876 -7.3739424 2.065733 -4.631092 -8.09128 9.427629 0.090715945 7.979369 7.9316454 -4.020807 3.800623 2.9242 8.655118 1.0876448 -0.4006074 -1.7281858 -1.6431197 12.404673 4.301686 -11.270544 -9.668324 3.076398 0.4152285 -7.775608 0.012817264 7.2350197 3.70032 -3.8256187 2.1722507 4.9790645 8.102418 3.699824 9.911464 -3.5428205 0.16350709 -2.8809004 0.79061776 1.3790916 4.786015 2.721863 0.25826377 -5.05478 -3.6730633 3.143888 3.9460268 0.3751188 -7.030773 -0.10048697 -1.4282602 2.0194898 1.4508333 -3.0820432 1.6006342 4.4380975 -7.258703 0.3768279 -0.57492274 -6.0605884 0.76203793 5.2841578 -5.2949376 -2.7444696 1.0149881 -5.855182 2.1996858 -16.899315 0.9304582 -1.4431576 -0.83740336 -4.889203 2.9893165 1.4118794 5.236934 -2.068993 -4.9765344 -0.4720848 -0.5542635 8.515274 1.6911182 -2.5011759 -0.400486 -0.15569033 -4.955669 -0.0034814682 -1.9849119 5.0219393 2.4374928 3.2780936 -2.2645876 -4.9226522 5.4934864 5.8223643 2.0664358 0.58698064 2.919156 -1.5154421 -2.9238076 6.40075 -7.2990537 -5.7754245 -5.884097 1.7519895 -5.9950128 -2.2761645 -0.49733585 1.6378894 0.56115294 0.21939638 -5.656683 6.43298 0.12305321 -2.1966488 -5.0052495 0.029003328 5.3529024 5.194981 7.0982594 -1.6113675 -1.407628 6.2382855 -3.9840186 -7.7383337 -3.4505842 -3.9589221 0.7179327 9.686661 1.4174784 1.7879595 -0.79022956 8.224118 5.1512494 5.742649 2.9658966 7.2366395 -1.54209 2.9376311 -8.681105 5.3109064 -1.7279974 3.2211883 5.758714	4-hydroxy-6-(11-hydroxyheptadecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by an 11-hydroxyheptadecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
72193828	10.547413 27.381834 6.5671334 -15.787565 8.410924 -29.973684 -8.770687 20.769354 -6.5515003 20.88242 27.831577 -24.532751 3.7682433 6.486172 5.5437245 -13.26688 9.141254 10.385121 -46.834927 13.550434 -22.690912 -19.386456 -17.183157 -34.10484 -21.143574 18.915945 5.3927164 32.450817 -15.510551 -20.4658 1.4542528 -7.626733 0.45921895 22.279776 34.156754 17.706758 -1.5769033 38.122986 -2.3242414 12.94455 -11.647308 -16.217472 -7.3390846 -10.036773 -33.18414 1.7253091 4.0496716 4.408745 -5.0185575 17.95844 31.40351 7.6644945 22.631466 20.015764 23.43416 -17.371584 2.1072762 -1.265904 -5.920458 -18.672693 2.7052255 -28.626633 10.034288 36.530224 4.538645 -0.07294171 4.634251 0.26231736 11.352093 -6.637344 3.1008167 2.0756557 -25.902548 16.593002 -2.4871175 6.7258224 -18.843058 20.799667 9.917453 8.345114 -17.1563 -9.292244 2.6709502 23.502779 4.9540854 -2.7236168 14.160876 7.920487 33.926765 -22.753952 0.12924123 7.282379 20.029232 -0.9058958 -6.8016105 -3.9282804 14.29668 -2.1287625 12.912848 14.747374 17.824974 15.067374 -19.59774 -2.2224114 -15.189289 8.047072 3.8710363 3.1058385 15.71034 34.886936 -24.573385 4.462681 -26.593416 -7.840619 13.471168 -2.0667887 -10.500163 10.893581 23.459608 29.043549 38.25253 3.3646271 -27.856812 0.29454076 21.685467 -48.477448 39.318726 33.25006 -6.3766937 33.7785 30.378239 -13.167346 -22.535713 23.562899 37.69709 -6.352793 15.772238 3.0480168 44.737404 17.861609 -10.1329155 -3.4717333 8.36767 23.247248 42.120956 -46.23143 -15.092577 43.092636 -37.151985 3.866225 18.52274 -1.8421334 -35.119072 8.533166 -15.695275 11.262 23.425919 35.796818 46.674507 -14.070442 -29.05754 7.6635475 -28.194244 -19.36033 23.077078 -6.9136157 34.22573 28.413715 -20.437958 8.872603 10.227066 23.39332 9.679344 -3.229644 -0.6023791 -4.840256 43.86285 13.654698 -19.663294 -18.810076 2.3325267 1.2511976 -12.602981 -1.299155 27.5688 8.133489 -5.9291067 -6.078217 11.292498 12.002657 17.699642 29.97004 0.31239426 -6.7822075 -3.206858 13.97524 6.813077 6.3375793 7.6194386 2.1187024 -14.178809 -9.573839 16.911028 16.937334 7.805534 -9.473054 3.3966215 -7.652193 13.159263 9.99944 -3.2671788 6.2467675 11.831924 -13.182674 4.3072934 6.966391 -10.924187 1.762541 24.679325 -8.964726 -10.253036 4.22154 -16.997934 14.119726 -44.794735 -3.4708664 -16.887732 -0.9615454 -7.861913 10.02031 2.9534853 14.730479 -12.807503 -12.52775 0.9402294 2.6157255 35.322422 -5.1554465 -12.910638 -7.864696 2.216443 -5.0460095 3.1877065 -8.95324 13.569693 6.426072 2.495419 -11.517254 -10.272988 16.642487 25.419289 7.029625 3.19695 4.435954 2.3294506 1.0095572 16.466871 -29.924358 -19.68513 -11.440198 1.0263472 -17.441286 -8.038834 -9.587724 13.210531 -3.2706676 14.344482 -8.112842 21.90568 -10.626099 -10.200432 0.32736465 12.668337 1.2065485 18.207045 26.705576 -8.542384 -15.518318 13.811626 -6.6140594 -8.544702 -2.8745692 -14.333454 -0.8579873 24.776955 1.0480331 2.6557384 -10.527169 19.578146 6.828995 23.364204 -0.72672063 22.37087 -4.870398 9.85002 -22.756758 6.637115 8.355168 10.421842 12.658667	(23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-).
44310170	3.7296603 15.796605 3.0327003 -1.4960749 5.537975 -14.355635 -5.9876995 8.031904 4.058459 11.637707 14.495301 -10.558062 -4.5139346 13.427362 2.4017181 -5.1564746 7.381553 -4.7177863 -25.963041 12.336843 -20.44033 -11.683869 -14.112367 -11.560944 -16.68362 6.725957 -0.22248268 13.821286 -0.45327038 -10.484938 -5.575852 1.881775 6.084452 14.623073 14.912808 4.3390594 5.539467 10.438554 2.1706443 -0.3157542 -10.352173 -2.500285 -1.9706966 -2.816447 -13.32252 0.54198503 10.932378 -4.736372 -2.8771088 2.2362328 17.227533 -1.0243659 13.805759 6.6157627 15.703707 0.0051382184 0.14016823 -4.6092305 -10.880842 -7.8013954 5.823914 -7.7162356 6.684504 10.026046 -3.0090282 0.33815306 5.1249127 3.0977914 3.1073782 -0.19489229 -0.16961737 6.771915 -14.190558 3.3806648 -3.3515792 0.44548592 -10.864591 5.8273377 6.803527 -0.3816622 -2.1932058 -7.0079083 -0.7986076 2.5475333 0.8953809 -3.3092759 9.540586 7.717689 12.257361 -4.0710936 -7.2549577 -5.0384336 6.176556 0.36089626 -7.5282106 1.0211507 11.333732 -2.6869102 3.8436215 4.9822516 9.533591 6.363559 -7.215972 0.13399693 -3.3476422 -0.2608249 3.3798296 5.088793 5.2260413 18.850267 -14.141765 -3.4682877 -6.1007648 -4.084133 7.586668 -3.3748248 -5.5057583 -1.6798563 12.042495 8.353983 16.043255 -4.5709953 -22.318058 -2.0923684 7.027497 -16.77448 25.787697 12.3239975 -2.740888 15.830185 8.897514 -2.7249117 -18.543913 17.308996 20.10715 5.585419 8.705255 -2.4560974 16.787506 10.633051 0.43292534 -0.9400715 4.914191 16.269157 20.870941 -15.596103 -6.9550824 23.620008 -17.655657 3.1647758 9.5300045 -0.70621955 -17.088802 2.8188355 -3.3417685 1.5045962 13.265068 15.574141 11.362273 -7.3530293 -7.455416 1.6561936 -17.954449 -6.1280646 2.3561847 -12.289431 24.467133 8.452645 -12.698504 -1.4629656 2.5689197 3.6880167 12.714914 -6.2446294 6.2105303 -9.592221 18.466228 3.4893005 4.968353 1.4930927 2.6402323 2.009743 -2.4220877 -6.2792954 10.150667 0.5857805 -4.9685564 -2.7382338 4.9577327 -1.7471237 16.44582 9.357828 0.6652006 -6.669213 -6.4141784 3.725847 0.35266852 -7.181156 -3.0512462 0.65153253 -4.186822 -8.097528 8.482313 14.035124 2.2000647 5.114327 -2.7843397 -5.614176 11.763809 7.92059 -3.7962766 5.732737 1.2276995 7.1502624 3.5099576 9.699919 -3.373999 8.465011 3.873788 0.81329787 1.4780463 -13.9022455 -7.7479987 1.6710465 -13.888133 -9.889123 -1.1953765 -8.111534 5.9029336 -2.8497794 1.3964266 14.245592 1.1840793 -3.7099404 -0.22426674 3.6232278 11.655674 -0.9463844 0.975891 -2.1657867 5.4439425 -5.152538 -2.428255 -1.6808343 7.2143254 -0.19284546 8.680728 -1.8672101 -6.1583657 -2.5916727 8.091004 8.099055 11.820872 0.9018772 -4.1048584 6.6706443 3.2772496 -17.86575 -3.7235281 -4.164325 -1.1629704 -1.255563 -5.3736515 -1.0420228 2.5319648 -4.7018027 6.3745914 1.5321499 9.349132 -0.3769651 1.0845137 4.642938 15.614896 0.97768545 25.609573 0.8893351 5.1122007 -9.7093 -0.84011465 -0.16200691 -0.33891398 -10.043276 -12.548238 2.0838957 10.41293 -5.646339 -2.7223263 -10.758304 2.9995298 -0.4701038 12.6297035 4.4312124 10.431889 -8.3607235 7.7711883 -10.053165 -3.5436873 13.930937 4.3537793 3.6347237	Cangrelor(4-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of cangrelor. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a cangrelor.
6431186	1.8324349 1.4704285 -0.9364086 -1.0301358 -3.2593927 -1.799657 -2.1273572 -0.08608725 -0.18334508 5.3991218 2.2180834 -1.5935161 0.4836561 4.2426558 2.295074 -0.325891 4.294961 -1.5741127 -3.2112927 2.2921157 -2.6502895 -4.0681796 -4.1958976 -1.0341151 -3.0855165 0.47025228 0.23256686 6.446927 0.023906171 -2.2559626 -0.7451606 -0.044960998 -0.9289904 1.8569206 4.057615 0.22760257 -0.68120974 3.0470207 -0.19002603 -0.08338502 -1.0314008 1.4835491 4.989227 -1.4186075 0.09883228 -1.5064249 0.60829115 -1.6434501 -0.98881245 2.15588 3.4388757 -2.6422222 2.5608509 0.29416338 1.9623511 3.0422835 -0.46370557 2.0489461 -0.8242127 -0.44855154 3.0663757 -2.5266886 -1.4955659 4.78752 -1.5510173 -0.1454618 0.43105066 1.1562018 1.3762321 -0.9776091 -0.6729446 2.569869 -3.559306 -0.29628083 1.5267866 -1.5036467 -1.9768109 3.3969953 1.1674993 2.281666 -2.5146487 -0.9095894 0.010981458 3.3505852 2.0689526 -3.25585 1.5632126 -1.8894515 4.246299 -0.97054935 1.2529604 0.07219657 0.022454515 1.4376316 -0.61206955 1.3119894 -0.4307354 -0.7525052 -1.8932549 -1.8607222 1.2681199 -3.629691 -3.585661 -0.76414526 1.9191861 1.1230414 -2.2893882 -3.33071 -1.0419695 3.6477141 -2.1129277 -0.44521683 -0.63308716 0.4301499 1.9711831 -1.742287 0.3535316 -0.7538106 2.5030847 2.64763 0.811911 0.82982063 -0.6628047 -0.7174201 2.8669472 -5.395198 3.6825647 1.3465487 -1.7500739 3.2204227 1.8492777 0.69667953 -5.2866626 1.961603 4.122441 1.353112 0.54121494 1.9767447 4.435299 2.8962135 -2.7999823 -0.82781 -0.040787213 2.9412844 2.2994359 -4.419888 -1.8349116 1.5134928 -2.5606616 1.05025 -1.4445755 -1.0529608 -3.6972618 1.5921283 2.0195374 -0.18561514 1.5349038 3.438688 2.9583304 -1.7552489 -2.5532796 1.1206402 -1.7584376 -2.5123892 -3.1478484 -0.81394464 3.5137439 2.3380773 -3.6278658 -0.076557785 -0.5016667 2.3540514 0.092420034 0.85962486 0.07172118 -1.3899516 1.6284114 3.0522363 -0.57391125 0.85084486 1.0450503 1.7472606 -2.9359167 -1.0442289 3.1932268 -0.48206618 -5.7898445 1.2160599 0.87973905 1.1835 3.816243 2.7461333 1.253053 -2.0636313 0.6617704 0.4429201 4.554079 0.20284882 1.6093314 1.8617841 0.28222942 -1.1440167 2.3605855 2.8880332 0.83534515 0.8365582 2.285033 -1.4692404 1.1413412 2.3396533 -0.47435498 1.4875402 -1.5605092 -3.089729 1.8021086 0.2377168 -1.1741507 -1.2641343 1.5374768 0.1818985 2.2840362 -0.3059441 -1.120033 0.71257484 -2.5416512 -1.3899219 -1.3138353 1.219004 -0.22057015 2.2877285 0.7774986 1.4554354 2.3475363 -3.4286675 1.3883858 1.4483206 1.4199308 -0.7008596 -2.089254 -4.519409 -0.72583216 0.22489898 -1.6371915 0.055345446 -3.2283037 -1.3686811 -0.8114724 0.85939384 -2.711053 -2.2506256 1.0219357 1.8955679 -0.077908464 0.80888754 1.4713571 2.1961505 2.4394908 -2.007868 0.99511606 -0.10229646 -3.0394652 -0.012524769 -2.6950114 -1.2023907 -3.236427 -1.3195782 1.1815082 -0.91894 1.8349109 -0.51052344 -1.9083414 0.21035886 -1.4947838 2.9938076 2.8035002 -2.7720366 -0.5969723 1.335941 -0.66331005 -2.648378 -4.943265 -0.98826945 -1.9981552 1.3325456 0.36703646 -2.8944998 -3.7880528 0.27318507 3.0630257 1.5984626 1.711197 -0.6775048 4.999921 0.46489882 -1.5383762 -4.42337 1.5958482 -0.5888019 0.66816396 2.6769764	(4R)-limonene 1-hydroperoxide is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
49830258	-2.4393396 11.279552 -3.564406 -5.023294 3.8696516 -7.902372 -14.042625 5.471592 -6.2113047 6.1718483 10.064956 -10.369589 0.80562484 13.588115 5.8534436 -5.4415307 3.0792546 1.7461004 -14.981186 5.7556076 -6.473162 -0.55645794 -2.8513007 -8.392002 -2.8427634 -1.2269263 -1.7504469 9.352 -1.5683981 -6.14962 0.048052162 0.16986814 3.8951921 5.296978 1.0794878 6.084926 3.847227 3.1968994 2.2918632 -3.532585 -2.1573977 4.891063 1.2402694 -4.4181933 -5.1347666 -4.9696784 11.324352 -5.3386617 0.42582506 3.6506624 9.221724 -0.37338874 4.9261355 5.0417705 -3.555344 -2.6332285 -2.8832545 -7.840592 -9.208366 -1.8398184 -0.7261947 0.26645097 -0.034964234 3.0368807 -2.4984562 -0.0038419366 -2.6421628 1.0569398 -2.989779 5.180703 -0.9495337 1.8211414 -6.0075197 0.92032325 -2.6689613 1.2560455 -5.120874 9.971756 8.11301 9.652771 2.1133122 -6.109832 3.0919008 1.6145536 -4.791656 -0.48754033 1.7299297 -3.1359959 10.204567 -4.750869 -3.7740748 -10.085918 1.089232 0.05951895 2.2384923 2.1334555 -2.0373838 -0.9376743 -7.577448 1.102624 -4.883787 -5.1009474 -7.501422 -2.7694314 4.6858315 1.594885 3.6031983 -5.710999 2.3689167 3.68875 -4.6440687 -6.5677977 -9.088424 -5.3849597 12.557798 -6.9044967 6.8090487 3.9655554 2.7521646 8.628257 4.3660007 -2.7752202 -10.452312 -0.751657 13.430751 -8.440195 11.321976 7.595951 -0.54542905 3.3277988 8.11782 1.2665626 -12.558688 4.0612407 11.1330185 4.482314 -4.0730457 -7.2076745 2.7194588 8.471058 -3.5158474 -2.8688445 -0.6612308 8.450598 12.592738 -6.948749 -3.9985294 4.449655 -12.089454 2.693733 15.296508 -5.97666 -18.769657 2.8698595 -4.0474358 -0.3873049 5.4012475 0.47452086 2.8627944 -12.898184 -1.5420691 -3.5815227 -9.899008 -4.7429085 8.6148 -6.4618154 15.355484 6.3673797 -2.2164245 -4.4060626 -0.8501915 -6.7767353 11.886406 -2.696265 7.6925344 -5.307861 4.763625 -1.4804955 -6.5703654 0.4494614 10.636965 -2.1997964 -2.4908159 -2.689179 8.692365 0.13035735 -7.9833794 4.670289 -2.588443 -1.041339 12.428772 -6.2029514 -3.2110898 -5.3453507 -7.548716 -2.3856704 -0.07482302 -2.8931174 0.31733948 -2.2699213 5.0046663 -12.66719 2.263923 4.354033 0.8801343 3.3593483 0.73338336 -4.086296 12.612512 3.6633682 -2.6446877 13.0438 5.0057135 7.732078 7.26789 5.1083827 -2.0424523 7.113181 -3.473389 -4.6351614 5.320215 -20.024517 -9.627493 -4.3608446 -12.461748 0.6761141 11.980547 -7.983432 2.8990788 -5.506841 -0.44322243 12.317304 2.0357592 -4.3884645 -3.7151525 2.1453264 -1.4385216 0.3636284 5.3768067 -0.572445 2.0863295 -10.036433 -5.504141 -0.9861629 -1.0929427 -2.6435401 5.4127197 0.19875085 -4.4729967 4.715246 3.337379 7.5487213 9.997507 -1.3883325 -6.7730465 0.810982 4.463509 -8.464078 0.5552888 -10.858308 -2.5897124 -4.462246 -11.336857 8.555405 -8.984803 -0.64541125 -5.8802547 3.1143327 0.75130403 8.462041 2.7724519 -0.55559814 3.8628159 10.123232 17.41775 -7.952894 8.109071 5.008649 0.10249395 -1.1122915 -7.7665 -11.511172 -5.631703 9.600705 5.068008 -3.1771455 7.8234224 -1.9432368 4.424666 -5.0236235 2.129624 1.7969183 9.186835 -5.1549234 3.0507267 -5.4561048 1.4806616 3.1592197 -2.253982 4.164846	ML240 is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.
67610356	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GalpNAc-(1->4)-beta-D-Galp is an amino disaccharide consisting of s-acetamido-2-deoxy-beta-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.
123131568	-2.7247355 4.6969924 -1.0868118 -2.8963888 1.8571659 -8.79727 -5.0855627 1.7443241 -4.5337696 1.4106743 3.9026332 -4.8935204 3.3644302 0.8293783 0.6990024 -3.44672 1.2949681 2.1254833 -11.126875 6.6045294 -4.2895417 -2.4078803 -2.2730682 -8.026354 -1.7318404 1.6250224 1.6097813 6.056074 -4.021063 -6.650757 -2.6373155 -2.5870683 2.1706414 5.32525 2.8888767 4.554353 0.9250314 5.6591473 1.3733331 4.392171 -2.1056771 -0.1541403 0.11236367 -0.9753642 -6.98591 -2.0241506 4.567684 -0.59426737 -2.7988062 2.717398 7.6127076 2.7873845 2.4946382 4.3281183 -0.8563384 -3.0982642 1.6403368 -2.5772285 -2.439354 -3.499255 -3.7554617 -2.803138 3.4606726 5.3822722 -4.2168517 3.9191313 0.015448801 1.0233296 -2.0059185 2.4202313 1.5496168 7.163894 -4.433766 -0.19775993 -5.1758003 1.0385205 -5.0085473 0.7106455 2.2478757 8.928794 -2.01701 -1.8106055 -0.81395245 6.220498 -1.0845006 -3.5133078 1.9501235 0.6857562 4.74099 0.5419448 -2.6210163 -3.253897 -1.542863 4.085154 0.5172869 0.72421026 -0.34373924 -1.8877667 -6.6165304 1.1756759 1.4450209 1.6005194 -3.6889534 -3.251122 0.6596915 -1.0792518 0.8229916 -1.5873004 -1.5405946 4.2463045 -1.7947623 -6.9275365 -5.7175527 -1.7363869 3.747844 -3.689345 3.5579567 3.704174 1.779495 6.607471 2.4906707 -2.6605797 -5.7294683 -0.44467407 6.3287525 -6.734347 7.8011317 6.259744 -0.02192206 2.5027976 8.602147 -0.90728474 -6.0876327 3.5814276 7.5302453 -0.5925637 -3.9586172 -4.6458783 6.125927 4.5871124 -2.1084182 -0.46502262 4.473029 6.1559505 11.3059225 -8.249597 -3.1908526 4.2991853 -7.656031 2.1957803 5.9968414 -2.079726 -8.516219 2.705052 0.35211384 0.5282482 3.8810475 2.7499685 2.2624543 -5.7983866 -3.882152 1.3735641 -1.9737407 -5.0134354 3.0068192 -7.692152 10.677568 4.155402 -2.0501957 -2.449901 -5.9062977 0.2970964 5.5772505 -2.7348416 3.1362364 -3.9595034 8.950398 1.4595423 -7.5230427 -6.66918 8.903098 -1.8639247 -3.2094305 -0.28051966 6.862754 2.6434686 -7.3069034 0.630011 1.919178 2.3407805 10.809204 2.0449672 -0.6116114 -5.236187 -5.5446715 0.86308235 4.53679 1.2610534 2.330804 -3.7391617 -0.7596885 -7.5063577 3.3780494 1.4332398 -0.13351467 -0.4991476 2.3969512 -0.4128665 6.972541 2.1492112 -0.15655558 7.758872 1.0186824 -0.3872965 6.9253893 2.9992714 -6.2098303 3.3394248 1.8645775 -0.7282221 1.5728009 -0.9141301 -3.983413 -0.8360653 -9.693994 2.432657 -0.049521066 -1.3288403 -2.1462154 2.5523407 0.19793317 7.903884 -2.643159 -2.7307541 -0.30328965 0.8935181 1.2711496 -0.02129127 -0.47585028 -1.2757008 4.5134015 -3.926169 -1.8181206 -1.5448817 0.5246414 -3.8676465 1.3859806 -1.7211821 -6.0920563 4.307758 5.471337 5.118716 2.3492718 1.0060384 -5.1181245 0.50789857 7.097011 -7.8840637 2.6466455 -3.040782 -0.09758431 -4.4670553 -4.8058248 -0.70400125 -1.7954746 -0.65577817 5.5719905 3.3641245 5.581188 -1.5348363 0.24017486 -0.7897718 3.1809056 10.534026 11.476476 -2.6964214 2.5157723 4.495149 -2.1182153 -3.4291162 -6.407105 -6.12167 -5.712009 4.539427 5.3001533 -1.4333315 1.7112948 0.5736699 5.395554 -2.1992023 8.99612 1.689896 7.013216 -3.6170578 0.8292221 -5.429157 0.6245743 2.525221 5.9068103 3.7124496	Cys(IAN)-Gly is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. It is a S-conjugate, a dipeptide, a member of indoles and a nitrile. It derives from a L-cysteinylglycine and an indole-3-acetonitrile. It is a tautomer of a Cys(IAN)-Gly zwitterion.
24798715	5.556485 21.621017 3.7323792 -5.978974 5.294812 -25.820442 -2.485098 14.683291 4.639528 14.065524 15.850546 -13.9988165 0.09348953 9.291243 6.600397 -8.111597 9.379377 -0.6152472 -34.32025 16.267431 -18.616747 -18.23567 -19.35763 -16.796158 -17.154062 6.994276 4.935156 19.098427 -7.620357 -14.794466 -1.2195596 -0.48777133 3.8173375 16.511885 20.630186 9.324559 4.1741633 19.327662 1.1554335 4.4989595 -12.777332 1.5114857 -5.070353 -7.374729 -19.93326 0.88802856 8.052048 -0.10226983 -3.5380301 9.863997 21.16994 0.40390468 12.572725 12.565483 18.458921 -4.634257 1.8255218 -0.11645586 -7.930168 -13.906416 5.0690627 -12.984207 10.973552 17.703407 -6.9144907 -0.37004519 6.6599617 2.6981828 5.796498 2.1515672 2.4163246 8.756192 -21.28563 8.379933 -0.66569346 2.607178 -19.254988 10.223359 5.961764 7.0860677 -8.30831 -10.257925 -0.47254965 10.478011 2.7349575 -3.4623485 10.313264 6.6459155 16.319952 -11.301632 -4.8827085 -1.9814426 8.498901 4.7409077 -6.9999948 -0.51634717 13.999277 -3.477968 4.2944 2.2606783 10.72085 7.8302174 -12.918502 -3.025288 -1.5602062 -2.8555539 0.26259804 -0.10659715 7.578259 22.30429 -17.629269 -4.846096 -13.541676 -3.6878037 12.7318125 -2.5862346 -3.8551533 3.4994757 13.03942 14.358341 17.415344 -1.6050599 -24.089924 -0.7884345 12.66976 -22.811275 29.681974 16.49204 -5.7280664 21.285187 13.5944805 0.68917847 -18.577085 19.294231 27.66766 0.22188534 7.8059273 -0.13899486 29.153902 17.277203 -0.7547742 -5.373373 5.1503997 17.716679 28.550653 -24.604652 -7.8740892 26.995588 -23.814169 3.8414214 16.03965 -0.55523396 -25.204014 3.8589444 -7.07642 6.3342676 20.090296 21.366217 25.372713 -12.822229 -16.464193 2.1974921 -21.706034 -9.665137 8.515626 -11.871225 31.693121 12.863941 -16.246626 -2.2577486 5.812576 11.888752 13.7638235 -5.9499073 1.8670665 -5.630553 26.182903 9.922061 -1.9566064 -3.0655384 2.324315 -3.4610004 -8.295313 -1.4353691 16.268377 2.0235767 -3.4635553 -5.141785 2.8215995 -1.3884821 17.497362 12.07262 5.114048 -5.8658447 -4.644702 9.617821 5.244562 -3.1029623 -1.8292873 -2.4889724 -8.600305 -10.0340805 12.560334 16.065102 2.885048 2.8102806 3.4236767 -4.678033 12.910464 12.86003 5.446514 5.7380176 1.5473273 2.3952947 3.897836 11.428364 -6.3162107 6.487341 13.896023 -1.4532797 -4.0750704 -6.4812684 -9.43375 9.402378 -17.84368 -9.217339 -6.899683 2.788058 0.47691798 -1.6935555 1.1656958 12.576475 -7.289892 -5.8346906 -0.73786855 1.7432647 18.44115 -4.534514 -5.621429 -6.6916018 5.7878413 0.24143174 -2.3924742 -5.1084886 11.679266 -3.1868985 0.3330827 -8.696499 -5.131422 -0.511641 16.595781 8.661307 4.1573286 1.0261132 -2.1321533 7.3144827 6.7874002 -20.470638 -6.438618 -4.023907 -2.6644862 -11.097876 -5.3891277 -3.2040553 5.0832453 -3.7116497 11.149829 2.5769317 9.781572 -7.6582813 -1.3273404 7.252545 13.720053 -1.0149264 21.74538 7.2256813 -4.069115 -12.816038 -0.57833356 1.0403948 -0.070255995 -4.335892 -7.494646 1.0208033 12.472163 -9.515073 0.03488893 -6.5152483 10.249236 -4.863203 15.512936 -5.7441897 15.361205 -6.1280494 2.7815707 -17.04324 -2.2912822 8.352753 8.135115 7.739592	Cis-3,4-didehydroadipoyl-CoA is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA(5-).
71464675	-1.7566353 6.3305993 6.0120244 -8.563453 5.4772897 -7.227874 -11.718127 8.155611 -11.506248 8.603703 13.71962 -12.656207 6.0227575 4.411718 6.9839396 -5.4103374 -1.7365588 8.110639 -14.778862 4.442748 -10.379013 -4.6516476 -6.0311103 -22.086409 -3.921844 13.077802 -1.0990553 17.380852 -8.363801 -4.7928305 2.6707454 -10.21074 3.729899 4.5640697 4.650974 7.9439707 -0.45634913 15.225985 -4.494444 5.9718904 -7.58596 -13.246508 0.868028 -4.170997 -6.3434124 -5.589559 6.825837 -2.27949 -3.2158194 9.81182 13.46137 0.9984063 10.901796 7.151843 4.7213144 -8.814647 -1.0856389 -1.9765682 -5.5946703 -1.5422267 -5.652057 -8.426822 -0.81963766 13.05464 11.512826 0.7360569 -5.7313437 -6.035206 3.0281782 3.147105 -0.17278002 -0.43478093 -4.2490406 8.410357 -3.6165164 -1.8033711 -2.107868 10.52904 7.409614 9.201944 -5.515288 -3.2102108 2.7216842 4.5268373 -1.3967211 -6.5800896 3.1018634 -2.3753855 21.158323 0.18604475 3.312962 0.29097039 8.269831 -2.3126018 4.110537 1.6702418 0.09695736 -0.27022374 0.7324473 6.378158 4.9896445 2.096651 -12.513348 -5.2945595 -5.0772743 7.134031 4.237996 -4.5941825 10.146845 9.324412 -5.2697897 -0.8106169 -12.357799 0.43779373 10.076046 -4.479822 5.0595484 1.0558617 4.845441 12.538413 15.366917 3.594313 -10.626867 -0.54487836 10.4377575 -23.950783 9.969907 10.674841 1.8582528 7.367738 17.352085 -7.358445 -8.58532 7.6859007 10.363133 2.8273225 2.7485845 -2.5418181 14.676974 1.1728417 -12.246567 3.124927 2.7657967 8.617457 15.957501 -23.092562 -3.6544762 9.995938 -13.581663 6.4175043 10.834075 -3.55658 -17.272745 2.2373672 -6.430488 7.414795 13.465492 6.772927 13.7770605 -3.4430313 -11.741411 1.8596789 -8.262125 -11.629915 17.181879 1.4797518 9.554561 14.865178 -7.3350472 2.4649634 3.8451061 6.68032 2.7120442 -1.7936069 2.624593 -5.008341 13.807131 5.651128 -23.722446 -19.725962 10.438123 0.87761784 -6.5051775 -2.8824475 10.801559 2.3947012 -6.196269 3.252322 5.5353656 10.247604 2.9404035 12.026189 -5.6155863 1.6426206 -7.813478 1.7639198 0.22655195 2.791236 7.07116 0.6766933 -5.439303 -11.363186 10.895842 8.083101 -0.92116505 -11.5902 -2.6364918 3.5337632 5.0976667 5.628701 -9.216765 6.4944563 7.474802 -12.006348 2.324943 -3.806675 -12.528077 2.7298129 10.255868 -8.278304 5.5303025 -2.375253 -11.218189 4.758069 -23.747631 0.70124304 3.6846526 0.051176816 -4.5609293 6.44081 -3.3477993 8.942357 -3.4808207 -3.8744926 2.0118651 -3.0102668 8.418228 0.87051773 -0.76662624 6.7973423 0.8786659 -6.022575 1.9358238 -3.5359964 5.2220674 1.5889952 3.9946306 -2.8602662 -8.928019 14.034841 4.653086 7.1958733 8.963429 3.450285 -5.7135763 -8.205065 6.8859005 -18.05108 -5.10171 -7.552807 1.4760017 -6.9210835 -5.386529 -4.9839983 -0.04816602 -1.6623776 -2.361622 -3.3632488 9.496834 3.8265152 -0.564488 -8.198934 1.3518183 10.790243 12.147143 1.0658019 1.3244534 0.8757325 6.2218633 -3.2124782 -10.699319 -12.712239 -16.44075 1.6680521 19.69948 -0.4148737 7.0671787 1.1896756 11.937298 5.183865 10.467551 5.3481145 10.220185 -7.566946 5.8629375 -7.873752 5.037897 -1.8655635 8.62124 7.1489944	Methoctramine(4+) is an organic cation obtained by protonation of the four amino groups of methoctramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methoctramine.
5280343	-2.6521397 1.7475712 -2.2666101 -3.0355034 0.84712607 -8.735257 -4.1423483 3.563326 0.7164519 0.9278115 7.9814444 -9.079843 0.42968696 12.260724 8.559106 0.38257736 6.8084455 -0.01964479 -12.81164 5.0127006 -4.1045685 -7.693685 0.96133626 -5.9123397 3.647045 -1.1997203 -0.39314058 8.249489 -3.3415568 -1.7837876 -1.1164324 -0.8361788 4.9101505 3.8003862 1.016147 4.0500307 0.36944914 2.093306 1.7277787 -2.3000941 -1.1355635 0.78240067 -1.1690114 -7.8206167 2.9405813 -1.1541264 8.89201 -3.7664616 2.8114562 9.508714 6.005432 0.72236246 2.5531557 4.6652117 -2.4765444 3.182015 -7.91963 -4.2598467 -2.6986184 -1.680258 -3.5327208 -3.5812888 -1.4098887 0.66325223 -0.98155 -1.2449387 1.4545825 2.97243 -2.437223 5.932915 4.8634887 -2.7817209 -0.5130352 1.1969786 -3.2665725 -6.134855 -6.946011 11.646502 8.954736 7.5324197 1.298358 -5.292232 -0.32567525 -0.34940806 1.2599065 -0.9676866 -0.47767767 -2.728448 10.587786 -4.5440702 -0.94254714 -7.8348017 -1.1503272 -0.2500373 2.465839 1.1156389 1.8222709 0.404392 -6.25019 0.8293934 0.2602138 -8.474079 -8.8802595 -2.102117 6.75342 1.4444613 -0.9018853 -3.3864453 2.8040328 -3.6034045 -6.047284 -1.1308943 -1.9633822 0.14993899 8.113121 -5.0824404 0.7028116 -3.083208 3.0980477 9.186282 4.850185 0.81278974 -6.5589166 -3.6973093 8.50683 -6.0187387 4.485552 5.815098 -6.159758 2.0618374 2.429539 1.7471588 -8.258408 -0.65801835 11.543739 6.6021414 -2.4979427 -4.9580526 4.5611634 8.702982 -3.6942427 -2.9592576 -2.1802807 6.5612936 11.0686865 -6.638634 -1.4240011 0.46759814 -6.8804097 -0.020077515 9.506763 -3.37851 -15.636919 3.3069358 -5.132025 3.6741395 6.957654 1.7014496 -1.3416615 -8.371706 -2.4392095 0.7439629 -1.2489625 -4.1792154 10.351366 -3.6093664 12.589639 4.2958984 -1.4948138 -5.746968 -0.4394597 3.0889654 7.2662716 -3.1507106 1.1612523 -0.34488502 4.4807777 0.23809937 -4.233308 4.620829 4.2201557 -3.4194489 -10.531088 -3.7829483 3.9324787 -2.762334 -5.677267 3.76333 -0.66306573 2.0672855 6.096527 -0.6402231 0.9635465 1.2894514 -8.535874 -0.2984283 4.570902 -2.4184647 -2.7826793 -2.9734914 1.6019413 -9.688142 2.8535993 3.2846336 -1.8462849 -1.2714734 -1.2554846 -2.38426 5.057711 1.8888872 -2.3084726 6.7570186 -0.30989942 -0.45243967 3.9546418 0.73287266 -1.5032754 4.9520426 -1.8245329 -4.990667 1.2514265 -8.163845 -5.3102694 -1.8663131 -5.830369 -2.026342 8.003832 -3.2123294 2.0874135 -6.3753104 4.706471 8.923762 3.0714207 -1.6481951 -5.7004395 -0.637558 -2.698138 1.3170034 -0.39518574 -4.035466 0.9688937 -6.6786513 -5.908879 0.15742195 3.2003233 -1.8179119 3.2504165 -0.88850707 -2.333049 2.2134514 1.4002295 6.659897 2.9464223 1.4752678 -3.972142 -1.0942659 2.862756 -7.3291097 1.8411748 -6.407983 0.0027948506 -6.4302907 -5.627287 5.022621 -8.31491 0.117871344 0.35365576 0.9268098 1.2608287 5.870104 5.318916 -2.7888615 -1.1229875 12.3456 9.365498 -1.3898714 5.090186 5.4895377 2.8028796 -1.3151698 -9.4313545 -7.0003724 -4.9629035 6.0152936 6.4600773 -6.596857 3.210647 0.03704921 8.451944 2.9820175 0.37801126 0.51280725 7.1056733 -1.351509 2.2824197 -5.021836 3.8008838 -3.4012141 3.184995 3.042914	Quercetin is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.
91859782	-2.9532306 12.824916 7.7056723 -0.07781422 1.3148804 -32.956497 3.1977713 -1.0378184 20.395615 6.408075 -2.060648 -9.226907 -16.608387 13.703593 8.677608 -4.6121078 8.789904 -13.166728 -39.85211 18.600466 -8.945193 -22.583792 -17.574251 -7.9368277 -15.516135 4.284551 2.85746 9.212513 2.8561316 -8.101252 3.4381232 -2.0514936 5.281658 13.901289 28.704374 -1.3350059 -8.477732 15.830916 3.4060657 -0.5003522 -19.464546 4.7942386 -3.7026494 2.2609413 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263754 33.876312 10.633703 -4.9089108 15.782377 0.8107625 23.59048 0.8547554 -6.911863 14.731759 -6.2765727 -3.3095827 6.0612273 -12.41346 0.37545702 8.990693 -8.627399 -1.7989401 5.47012 7.4103274 -2.7255683 -13.478138 1.0775297 7.813518 -12.9081955 7.7482343 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.057198 -11.848807 -11.496434 -7.91599 3.734743 7.619785 -1.8535136 15.786264 4.42183 11.525041 -6.1528225 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.3364339 -9.361724 13.024199 6.1188827 0.04943697 -5.7578216 14.708302 -0.85988986 -22.019598 -0.2644607 15.926317 7.793752 0.096215874 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082271 -4.570555 23.84117 -15.662413 -7.991629 7.004739 17.035807 12.874714 16.178808 5.3934555 -20.285938 -5.726051 8.693702 -31.388216 23.912643 12.150273 -20.479832 12.092565 -0.96882856 5.7257137 -17.210846 24.46628 34.978848 8.226694 9.964873 -5.4195943 22.412794 21.522411 -14.6068 0.8826361 7.75216 5.8849473 35.686398 -9.6905 -13.555618 24.937141 -20.499651 4.602424 16.171011 6.652621 -15.024206 5.123371 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.761364 -27.957138 2.224455 -12.817649 -0.6791207 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.6245972 12.469879 17.683905 13.0342245 -5.2583923 -5.1179857 2.6165621 18.700722 18.06456 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.53927976 1.7786124 -6.9686713 7.3057547 -14.57289 5.144625 -2.5169497 10.00444 8.729272 2.9579327 11.7399645 0.8580708 13.237677 2.2417865 1.5262411 2.8872228 3.4446876 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904618 -5.5586653 0.96364933 -0.49356198 13.987791 3.7842927 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.3010306 0.7961538 15.649621 -5.801344 -17.049202 -15.667813 3.5241401 9.086023 6.0385585 1.3646517 4.10566 6.094037 4.3634315 -4.9989223 1.218376 19.175863 -0.953997 -21.941769 -9.612536 -7.0578084 -4.1375575 -1.8006886 -2.140705 14.375237 4.9602966 1.8838838 -11.522267 -3.614834 -3.3691833 5.0030956 5.1831913 -11.665531 8.9950285 12.766243 14.307692 -0.7316272 -24.485895 -11.813804 6.5848784 -13.009221 -10.223435 5.255312 -0.6763714 3.1598206 -7.409336 12.271294 7.381471 14.716239 -2.0117643 1.7520554 1.833351 0.4583402 0.5356549 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.68142384 16.214691 -14.3807335 -10.248851 -7.757 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308352 -6.5881705 13.141099 5.94512	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp is a mannotetarose consisting of three alpha-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->2), (1->2) and (1->3) glycosidic bonds.
53262377	-0.60445315 2.5553703 0.021968199 -0.37802437 -1.5162871 -7.030398 -0.90017056 0.58104825 4.1071935 2.5788271 -0.65508103 -1.7009313 -2.1279538 2.9576325 1.6848837 -0.9562963 1.5566441 -2.6378617 -6.5015407 4.110883 -2.9674723 -6.7392344 -3.602246 -2.4247918 -2.0879524 1.0152017 1.6556212 2.0168383 0.5025047 -2.8095973 0.12324667 -2.3864324 1.1528015 2.7785678 4.651119 1.030434 -0.33639657 2.9386487 0.35547176 2.3513002 -4.153134 1.6870177 1.4018434 0.16422895 0.42478845 -0.6356067 0.49071762 -0.3395235 -2.0715196 5.2735825 5.040082 -0.76969486 4.4824996 1.2077346 4.667089 0.8540062 -1.7274727 1.5299543 -1.1766059 0.4308244 2.490719 -3.2961836 -1.3707241 1.7795714 -2.3418095 0.7724286 1.9461238 3.2350223 -1.1541133 -1.944471 1.6955049 1.0626591 -3.0595434 -0.43570036 -0.9066285 -2.887441 -4.655026 3.1068695 1.452572 2.2690897 -1.9498676 -3.1073914 -0.28513426 0.55086637 1.8572328 -1.6902955 1.571326 1.095967 2.670227 -0.5557296 -0.22286633 0.34984452 -0.996321 1.6249783 -0.99393886 -0.8276304 2.8267124 1.0986637 -2.0980752 -1.6883918 2.5356343 -2.2006817 -5.023759 -0.3902324 3.3940682 0.09222123 -0.43981007 -0.1293583 -0.15161465 -0.73616415 -1.9733903 1.5028071 0.4964784 -0.6618893 5.0077796 -2.8193069 0.1356122 0.9884092 4.1088552 2.7937007 4.214568 -1.2827127 -3.830813 -2.9525273 2.1802566 -4.975691 5.282334 3.1661768 -3.6910734 2.176669 2.0708675 3.1148622 -4.5507436 4.1907296 7.678021 2.3953586 1.7618439 -1.6245207 5.4331303 4.740288 -1.7116708 -0.4284114 0.52284074 1.4350904 7.0829086 -2.8131952 -1.6315764 3.1740022 -2.8167245 0.2537799 2.9588714 -0.21776876 -4.4905252 0.647963 0.9982064 0.5264103 6.773613 1.1551964 4.0237827 -1.447599 -5.758299 1.1062422 -1.6854571 -0.25153112 2.0809722 -2.4268756 8.403912 1.7791384 -5.0696745 -0.6739708 2.3370476 2.9393966 3.695499 0.6149702 -0.15074742 0.45417225 3.043637 4.535211 0.5870198 0.36251152 -0.8099729 0.6395524 -4.4910316 -0.8099517 0.010367066 -2.7445116 -1.3501966 -0.82182926 1.3873947 0.6629975 2.8924549 1.8107696 0.5698248 2.8264687 -1.2597224 1.6909618 1.8757637 0.4587949 0.5853501 0.2677027 -0.9781847 -2.3413363 1.2884533 4.7916965 0.73369414 -0.13837618 1.3166782 -0.65536064 2.1699874 3.3178797 0.60008013 0.266636 -1.6286508 -0.8340105 -0.74413306 1.8138381 -2.374778 -0.8572608 1.6144389 -3.3627279 -0.45019287 -1.7760941 -2.0541873 3.8689814 -2.319444 -4.0172987 -1.7611786 0.95583874 0.49114692 -0.07380979 1.6409112 2.2728527 1.4762523 0.411057 -0.44254684 -0.63044715 3.0889318 -0.78827107 -2.816532 -1.9356534 -1.9883996 -2.252686 -2.5794914 0.50131416 3.1508293 -0.7136723 0.9502874 -0.044201642 -1.8262452 -2.4860656 2.2472787 2.376976 -2.6952405 2.7718773 1.6002012 2.216128 1.5870156 -4.8630304 -0.4830407 1.4151171 -2.238688 -1.4090577 0.1501992 -0.7713128 -2.1247497 -0.99443775 1.4668814 1.0151982 2.4816115 0.601892 1.1966683 0.58157945 0.49761385 2.951252 3.7558439 2.603547 1.6836905 -0.59212285 1.356798 1.7591265 -1.8418137 -0.5514899 0.867494 0.7649877 4.0508523 -3.6691575 -1.7999812 -1.1335559 2.8392384 1.8379755 1.8335003 -1.8773267 6.0558734 -0.49232262 0.007425867 -5.863345 1.1330088 -2.5306106 2.4267573 2.7422824	4-deoxy-beta-L-threo-hex-4-enopyranuronate is a hexuronate that results from the removal of a proton from the carboxy group of 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid. It is a hexuronate and a monocarboxylic acid anion. It is a conjugate base of a 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid.
54725275	-2.2526379 8.370595 -5.8742027 -3.9747083 -4.260767 -12.586475 -8.531468 6.281971 -1.7400367 7.043156 8.545063 -10.791998 0.20287506 9.027818 7.7385397 -4.375377 3.0319428 0.5688636 -13.504701 5.716764 -8.033154 -10.175936 -1.566536 -8.3683405 1.3258183 -0.49128774 -1.4405062 8.539499 -3.195054 -11.180728 -4.1049395 -5.9024673 5.3447723 6.894442 1.3182427 9.884137 1.6144123 4.333641 1.5613112 6.325324 -4.5407147 3.1858451 1.8064865 -8.244216 0.5505575 0.70658726 8.646498 -4.5967646 -6.9335275 4.46217 13.701451 -1.4072602 6.0554614 8.927616 2.2098732 -1.050848 -5.874457 -8.55002 -4.165622 0.45365626 3.8787687 -3.7513745 -4.3974314 -3.4934945 -4.04112 4.8733435 4.388862 5.2055345 -3.0014124 2.8985133 5.351585 1.7302102 -6.9025593 -1.4820338 -5.8943744 -5.2654924 -8.260865 4.489584 10.567281 9.296034 2.24961 -10.221289 -0.3761505 1.2693994 0.48924962 -4.352207 -2.4679277 2.2278368 7.218203 -1.0987543 -1.7607912 -5.2070346 -1.0777321 1.0711111 -0.19103801 3.330665 5.799611 -3.7106159 -10.443325 -2.2268536 -3.2087595 -8.643255 -10.29364 -4.899207 5.4423428 -3.1529725 -1.3362827 -5.5383368 1.1366428 2.7305233 -4.9022284 -2.6787822 -4.87309 -2.5739353 8.086226 -0.22894928 4.9324822 -0.98696995 2.4880238 8.613536 7.0295534 -6.681804 -6.2882113 -4.8352275 8.278249 -5.7649045 9.138033 8.922628 -1.4880904 2.045178 7.8197556 3.7838693 -11.161133 0.6335414 9.079344 6.7256746 -0.33146513 -7.2688785 6.48512 8.901987 -3.0410328 -2.7714925 -3.6067488 4.7098246 12.444118 -8.781478 -3.9725802 1.9031137 -3.5602515 0.8147074 8.968972 -7.5617805 -17.027863 0.31949186 -0.5527484 -1.4781265 10.558746 -1.4804649 -0.40080565 -5.8382287 -2.455053 0.08141421 -3.0591397 -2.0202458 10.5548725 -9.816884 12.5691595 4.2364717 -10.498539 -3.6666017 1.3131331 -1.3853631 8.537083 -1.8605483 4.7784896 -2.5862489 7.7645698 4.432124 -2.0066087 0.77646774 9.467612 -1.4211423 -12.267222 -4.657802 0.6488619 -2.0731702 -13.780753 7.305168 0.3284385 1.2574695 9.244901 0.8114085 1.5559711 1.7772847 -11.273449 -2.4827428 9.514024 -0.45378447 -1.7884362 -3.1619563 -5.6977944 -13.017927 -0.30195567 8.578996 -2.2455623 2.4047403 6.205531 -4.7540097 9.909544 6.503525 -5.0719895 12.33419 3.7723587 -0.12750328 11.677311 -2.0268624 -6.4590936 2.4122818 2.6731339 -4.0842137 3.5419002 -8.64938 -11.18509 0.020456903 -9.810888 -0.7965317 9.306541 -2.4467034 3.2024176 -6.954784 3.6778553 14.7185545 1.2506311 -4.301744 -1.2948277 -0.22290394 -2.2423494 -2.0460536 2.0151768 -3.7431521 0.9744502 -6.8683205 -8.608865 2.7675552 -2.211838 -7.956165 8.459456 4.5855083 -7.0052714 1.1295254 7.021414 7.873008 4.035508 1.8972217 -6.517773 -0.810424 5.9939494 -3.627767 4.8834233 -9.018113 0.34257513 -6.3304253 -5.1807084 4.818898 -10.681046 -1.1671109 0.072154805 1.5444388 1.6576322 3.5319993 5.0272284 1.1046885 4.7568035 17.00223 12.284982 -5.0187306 7.4316444 7.4320884 -0.34404343 -1.2224292 -9.084383 -7.605312 -3.023858 7.123528 8.730689 -6.469835 2.7013514 0.35407668 4.188841 1.2126133 6.4610953 2.332044 8.381315 -4.6141205 2.1778955 -6.26186 5.227104 0.452926 5.8758945 8.089866	Chrome violet CG is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has a role as a histological dye, a fluorochrome and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.
3033538	6.0898304 9.666908 -3.9254467 -5.6450105 -0.30870068 -0.08086461 -12.607492 5.0787683 -5.427821 3.8379934 6.626878 -7.730681 -2.01722 12.990164 -0.3428465 -1.6968758 7.9768276 2.8067362 -4.1984057 5.2705393 -4.8245296 4.4794726 -8.943978 -7.7028513 -1.4310001 -0.23689589 0.3271619 10.402754 -4.478733 -3.3144846 1.1155715 2.2918894 0.39427388 6.1365905 2.5541985 0.64399636 4.0630407 3.3275123 -2.046634 -3.3805773 -4.943612 -1.1028551 6.82476 -0.08572407 -2.790706 0.9152167 7.151274 -7.4874363 -0.9284924 -1.2891409 4.6414957 -0.7321613 0.5702614 -0.5546333 -5.3448668 1.3660182 -1.8761317 -2.3849814 -5.8646708 -1.1404465 3.897176 -2.987808 -2.6525326 5.4518924 -0.5285579 1.426058 -4.1108418 0.7058686 -0.19460799 2.7405415 -0.34627104 0.05136703 -1.2257264 -2.9857507 -0.13091388 -1.2016407 0.80811286 10.723493 9.590787 7.4124913 -3.027019 -5.9503345 2.7299922 5.936302 1.2273686 -4.984318 2.9475193 -0.5347496 12.999765 -7.8402376 -2.886933 -4.364223 -2.0696084 -0.27484694 -4.9717517 6.6237087 -5.868317 -1.1388001 -5.041714 4.49234 -1.493009 -8.128819 -6.807048 -1.5673658 2.3839068 2.6498637 -0.45669478 -4.1086893 -2.0412936 5.1744413 -1.3189617 -1.0602449 -2.6465356 -2.4935696 10.508102 -6.690281 0.06090623 2.002925 4.0024376 7.520085 0.07794613 -0.3362149 -6.4759293 1.1721323 7.214786 -7.859913 9.039774 5.45842 3.1121824 5.2449684 4.507524 -0.35287738 -13.664142 6.9950542 9.767329 2.4428136 2.3165827 -0.5455804 3.7967567 6.139958 -2.4960155 0.008453194 2.6980689 4.909028 5.594243 -2.8988771 -6.752151 9.08701 -5.1808605 3.1718693 4.955921 -3.1736543 -5.7881317 -0.5416742 -4.118284 -1.9392009 1.2786291 3.3608563 3.8884213 -5.489523 -2.920894 -2.3291962 -13.002084 -3.7761135 -1.4539921 -7.519207 10.738105 4.82752 -0.7623257 -1.395776 -2.9374058 -4.462364 7.3793654 -2.2201986 1.9643264 -0.8569293 0.12085983 2.7979448 -6.044144 2.7524416 7.559656 0.668535 -3.0714798 0.3975137 5.301278 -0.5623095 -1.342352 4.8020043 -3.651276 3.1686313 10.046218 -1.6343594 2.3759038 -3.590807 -6.057659 -0.68213683 -2.5487232 -2.382793 1.5578779 2.1328661 6.9541097 -5.1773596 0.03947246 1.506073 2.1430771 5.7844815 3.40681 -3.2846165 3.2522984 6.4287453 1.9341521 3.5616846 2.9476802 5.518883 6.359133 -0.09523259 1.6203601 -3.1554956 -5.250333 1.0493853 6.4813995 -10.909705 -6.2491827 -7.0611653 -7.4950886 -3.131329 4.3755245 -6.566871 0.69690543 -2.0570745 -2.2006347 1.9925607 3.6789343 -2.0816798 0.7724482 3.4646983 -1.4353848 2.576027 3.134745 -1.2771637 0.20108882 -10.042212 -9.463404 -0.22403657 -5.683417 -2.4610229 5.496401 3.4596157 -5.509655 1.6722589 7.2273073 6.355121 9.490323 -1.9445503 -5.545549 2.2725022 5.319683 -6.307692 -0.50686073 -10.36289 -2.7713091 -0.23147188 -6.822062 6.0217934 -7.2670693 -2.0125773 -4.984394 -1.8946522 2.7370431 6.9196167 -0.4924961 0.22327219 0.48241138 6.9304347 11.438054 -8.053232 -2.415335 -1.4756529 -7.6207027 -4.163183 -9.0144205 -5.269834 -5.8187623 3.3918571 2.8104963 -4.324547 2.0039608 -2.3599758 2.5152712 -1.3379146 0.57199955 -0.85611355 8.678412 -3.2140121 1.9203343 -7.009456 1.8540331 0.72714794 -3.0327053 3.7402875	Dapiprazole is a N-arylpiperazine, a N-alkylpiperazine and a member of pyridines. It has a role as an alpha-adrenergic antagonist, a miotic, an ophthalmology drug and an antipsychotic agent.
45479437	9.648544 27.120564 5.85746 -2.6182737 11.238911 -33.85621 -6.099141 20.431913 19.58091 12.039729 16.15349 -19.10915 -9.841447 20.226704 10.36389 -8.541944 3.4873471 -2.7997124 -39.066208 14.609851 -23.045618 -18.193417 -27.65195 -7.0816097 -20.991657 4.30908 -6.653046 15.9257 -2.6073284 -17.253445 1.9362874 3.1021605 4.543058 9.545994 27.551065 1.0776876 4.4173646 17.433771 4.0890236 -7.579527 -18.538303 5.141616 -5.9951077 -9.682975 -15.8456335 2.024495 9.318419 0.1588636 -0.25150132 5.3973756 25.644245 -8.281714 15.241971 10.171648 21.8824 -8.466677 -4.0668325 -6.1869574 -16.93311 -12.971251 5.5239077 -9.7227545 7.934992 7.94726 -6.842366 0.012563571 6.2828617 1.7371728 6.6150427 0.6069133 1.9777726 4.9719033 -22.577372 6.095478 -1.7126207 2.6191692 -24.07 14.920071 5.8437166 6.364782 -4.2620463 -12.748402 -0.05457889 5.658559 -3.139872 1.377929 22.004988 8.150148 14.524527 -13.484262 -4.787554 -5.8611712 5.7807465 -4.6136303 -12.502562 -0.32409003 18.336218 -2.5299675 6.7693048 -2.1050143 11.253917 6.6906257 -18.733747 1.0876254 3.4541054 -4.3561435 8.437506 -4.30553 8.832747 21.024252 -18.979239 -1.8398097 -5.8875155 -5.347464 28.48366 -0.31200096 -2.320763 -2.1416936 24.842062 11.199822 25.491417 -3.8223968 -37.81447 1.909461 16.601383 -27.148132 37.563866 17.574078 -3.4170897 21.868761 6.656478 5.7440896 -22.294102 21.618677 36.443153 5.647388 16.624727 -3.202414 26.826319 21.58239 3.6959848 -6.700411 4.344574 15.605979 31.682556 -16.29329 -3.65869 35.09616 -28.011993 2.2390423 22.160118 4.604744 -33.636032 -3.3354414 -3.0762873 7.5377684 24.878988 23.843748 22.58459 -10.193139 -9.381993 1.7814066 -29.071064 -7.571212 8.606776 -19.131237 39.683514 9.423987 -15.602441 -3.9010825 11.461384 7.596899 19.024569 -14.212276 0.7727831 -6.563351 18.894238 3.3585577 15.678677 3.610496 -8.478023 2.758316 -4.5023475 -11.08354 12.400552 -4.819232 1.3315362 -6.4971843 0.050689027 -9.664699 20.760824 9.613942 1.5290757 -0.31454706 -12.091068 3.9573896 -1.6719629 -11.454816 -7.557999 -2.5721762 -5.836398 -11.736237 14.017599 22.53981 10.95772 8.894419 0.2752685 -9.009792 16.784775 18.766228 2.6059408 2.875516 -4.3920283 13.975416 -8.17576 14.436854 5.3634477 11.800314 12.807799 -4.36632 -4.6044607 -26.063572 -8.967463 5.544206 -11.367934 -18.516016 -4.559706 -9.96248 6.819252 -8.112714 -3.4545674 15.004894 1.5391228 -2.763324 -1.5304077 0.1470989 20.881973 -6.52925 -4.6234913 -7.9293723 5.0149097 -10.016529 -6.9052095 -6.8708353 16.404062 -0.53759015 2.669359 -7.433455 0.27711648 -7.476535 9.627862 9.596895 9.821698 0.38358992 3.8160415 17.559443 -4.0665646 -26.924706 -9.128967 -4.4869943 -6.253823 -5.0895996 2.0812893 1.8628566 6.677821 -8.028782 0.4446023 5.492236 2.772732 -1.0151193 1.1087067 11.540357 14.940563 -8.131906 30.967375 8.222752 7.175833 -18.053886 0.34437004 9.633115 11.50378 -14.8473835 -9.197912 -1.6136419 11.1409645 -18.784859 -1.2154225 -15.474168 4.456837 -9.050452 12.330001 0.27052295 15.604389 -11.311435 6.802534 -14.213344 -10.523455 7.640477 2.1341872 8.604969	P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-) is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.
86289925	-7.9223733 27.656858 16.007856 -0.6308479 3.9480233 -73.35146 7.868057 -1.5680516 45.270256 14.46593 -3.0201428 -18.76731 -34.854927 25.40538 19.003183 -10.235966 18.86448 -30.401943 -88.27003 41.478424 -20.380936 -54.1066 -40.322636 -18.720428 -35.206394 9.486665 8.624711 21.48665 6.1596446 -21.800255 7.4846506 -5.3716793 12.065352 32.02085 62.888184 -0.29935914 -17.474798 37.241043 8.845432 -0.10195085 -41.86942 14.166033 -7.182498 5.004075 -11.133154 0.9444663 -3.0827777 24.410774 -3.7339842 76.32693 25.956594 -10.947193 35.68931 4.0879445 56.20227 1.324738 -14.104294 34.039062 -13.38225 -7.1684513 15.407264 -27.30397 2.2291262 20.435324 -21.424026 -1.3668184 14.71828 14.737071 -3.4405732 -29.174726 3.1447148 17.225931 -34.372444 17.72846 2.03667 -22.577124 -60.587166 42.49679 -5.7292247 8.638454 -32.265606 -26.918219 -18.384348 9.639564 18.936958 -6.936421 34.01342 10.372319 27.97062 -14.062258 -4.1331205 -2.3827705 -0.7850753 11.09264 -5.3806443 -18.987625 32.366882 10.9424515 0.48208815 -13.2618885 34.097767 -2.0275097 -49.93057 -1.7267313 33.56405 16.089388 -1.6445175 5.4482913 7.2279806 16.848934 -25.535887 22.883717 15.706981 -8.312799 53.592773 -34.11621 -16.844664 17.542738 38.703133 28.2477 35.4735 11.547081 -43.61196 -13.674865 22.142113 -72.657875 57.475563 28.809017 -45.339764 29.722757 -0.7559788 14.418358 -42.31029 57.530792 78.77358 17.562447 20.781721 -11.716504 53.71603 49.38125 -29.847368 0.7214046 14.164153 14.678102 81.36579 -26.4895 -28.948252 58.542553 -45.69427 8.992796 34.79966 14.90988 -34.395924 13.466397 -1.5336412 24.169685 65.92149 36.60708 71.039665 -15.872727 -66.12189 4.1627903 -30.79121 -2.2682135 22.148157 -9.456255 103.20505 27.174896 -37.108093 -0.06172373 29.489965 39.86826 30.139902 -10.567191 -10.85878 4.0646663 46.783043 43.752457 -10.734991 -5.144242 -39.473022 8.85303 -36.506367 0.1498176 5.472121 -13.505579 12.924928 -31.339466 10.95484 -5.225169 24.382324 19.476519 8.516838 24.514015 3.448509 28.115114 5.2684417 3.8695853 7.411375 8.067082 2.7075226 -5.607915 20.01745 48.092712 20.118868 -4.5372744 -10.451855 1.5252955 -2.7145298 29.972351 8.306709 -9.742099 -29.323269 -15.047461 -19.801214 30.958584 -8.421305 1.181659 18.719687 -24.001839 -8.744945 -5.0707974 -1.5029 34.159878 -14.140186 -35.891247 -36.375134 9.655437 18.30702 16.036873 1.4157307 8.884474 11.387957 6.1075354 -9.264283 4.9407263 42.40764 -2.3035195 -50.038937 -22.69485 -12.957723 -7.5395527 -2.6549728 -7.664739 31.953543 9.147039 5.028122 -27.427507 -8.516219 -7.297118 11.465381 12.424625 -23.06563 20.559675 25.25863 32.996403 -0.74070966 -54.800827 -25.49225 13.374471 -27.020588 -22.635572 10.192601 -3.6901069 8.053541 -16.411049 26.875261 18.48702 34.07751 -6.6456 2.9960825 4.0537333 4.219506 2.2018826 56.094154 53.485847 -4.674388 -25.486565 27.185104 23.468536 4.421545 -12.749877 6.6000404 -0.24065067 35.91681 -32.384308 -21.477705 -16.398655 43.76613 12.696567 16.037304 -20.998276 64.06303 -4.4467463 17.846195 -51.963615 -9.062248 -14.332566 29.829416 14.638664	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino nonasaccharide that consists of the disaccharide beta-D-GlcpNAc-(1->4)-D-GlcpNAc having a branched heptamannosyl moiety attached at position 4. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.
6441416	5.33515 9.345567 -6.31745 -3.532992 -7.837498 -7.1636634 -8.935399 -2.583083 -3.5493934 9.129269 9.627886 -10.656757 0.9044992 16.613821 5.243979 -0.55220914 7.7104487 -1.5106082 -11.197846 6.567522 -9.376301 -8.821371 -7.5613666 -1.5268822 -9.049868 2.572286 -0.622506 18.425653 -0.5707234 -7.468033 1.2931615 -0.5324778 -3.1991525 7.535923 13.075215 3.730554 -0.88668466 1.3657691 -5.761504 1.2032872 -2.4590442 0.21586803 10.922255 -5.1930995 -3.376092 -4.701776 4.506542 -3.4555779 -2.8738332 4.654336 8.937106 -2.865226 4.6555796 2.0245204 0.684173 5.5359993 2.2044072 3.469475 -0.9463085 -2.730338 4.36583 -8.883139 -3.7963915 9.303422 -2.2299619 -0.30361268 4.7320433 6.817695 1.1817348 -5.5244274 -2.932093 5.334763 -8.354604 -3.9226124 3.8980606 -4.55996 -3.613422 12.613976 5.918443 7.599381 -1.3471855 -0.50592756 -0.11721425 9.832845 3.0208344 -7.510568 1.8810391 -6.189399 16.849672 -7.088152 2.597168 -4.492284 -2.234109 -0.18723327 -2.4188857 9.706213 -2.9133446 4.1284623 -7.539631 -1.9847422 -0.43061978 -12.116033 -6.8006263 -0.781674 5.2520275 2.229865 -8.354821 -7.0322886 -4.859547 7.7455964 -10.125871 -1.8828363 -3.3438854 -1.6635529 5.097759 -2.4955454 -1.992728 -0.13906246 4.7733636 9.12486 4.93848 2.1145768 -2.948077 -0.0990708 9.235912 -12.78961 11.683775 7.6236224 -4.4048953 6.0526133 8.095203 0.46580404 -9.995619 -2.1606925 6.814375 2.6590958 3.132276 4.1185675 7.8966713 5.8148117 -5.998729 0.59228826 -0.37738597 6.4614244 0.19104853 -7.8164067 -6.2821784 1.3491291 -2.9622164 -2.7372496 -5.17122 -7.8897634 -11.60858 5.3513827 2.80029 -6.3149114 1.188988 4.2745624 4.032392 -4.5963907 -0.590323 4.9361672 -4.381544 -6.2667923 -7.54236 -0.8273151 5.598097 1.5264738 -3.4395308 -2.7288086 -3.1614094 7.2215014 -0.2677524 2.4191701 -2.2862492 -5.6236253 -0.12127187 6.306907 -4.678354 -0.17647773 0.5116891 6.7920165 -8.72587 -2.4647822 6.1338687 1.0286776 -7.943505 5.0745125 1.5801843 5.4312434 7.4178996 6.606118 6.1900973 -8.957799 2.7021773 -0.86901164 10.260636 0.21105775 2.6174092 2.1900756 3.830734 -0.8738139 4.3489265 5.2824526 3.2766514 6.4352922 4.6475196 -4.777248 3.7315862 2.0401947 0.24150041 0.9858987 -2.5545492 -4.5358443 3.472426 1.6661615 1.1129992 -2.583596 -0.7216586 1.3527912 4.979279 -8.012737 -4.0349298 -0.8529995 -3.0986662 -5.1710253 -0.39156818 0.7642697 -0.37763178 4.7577424 2.531027 4.3197603 6.269812 -6.291812 6.704174 0.8095233 2.6238794 -1.5544584 -0.6112064 -11.707092 -8.649887 -0.553905 -3.6335747 1.8615116 -6.681629 -0.13477333 -1.2953087 3.748203 -4.9332867 -4.1596947 3.992528 2.920982 -0.51932245 2.5394223 -0.38270658 3.4845626 6.489061 1.5353547 1.7207111 0.61024654 -5.005743 2.0874443 -7.947621 3.2640243 -6.3880796 -1.3924956 4.271303 -1.915788 3.5264132 0.058296435 0.08743356 -3.3220913 -5.848904 9.036537 7.6091228 -2.2473128 2.5432642 4.9671507 -0.29347855 -8.894917 -12.489889 -1.1708878 -0.87147176 7.234228 4.285598 -3.7122018 -11.0355215 0.9579464 8.877195 4.1456547 1.9638239 2.257169 10.871467 -2.1052732 -5.117194 -10.076096 1.3919325 -1.6661496 -2.0331082 4.793616	Ergosta-4,6,8(14),22-tetraen-3-one is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an ergostanoid and a 3-oxo-Delta(4) steroid.
71627186	0.1712111 11.510567 -1.75372 -4.2600956 0.9948218 -14.434513 -4.5563397 7.9508815 6.4826326 3.4526117 7.2517705 -15.641102 -2.886056 17.109682 0.8411277 -6.007762 5.4998937 -1.2601559 -22.64961 11.203232 -8.637859 -8.066801 -12.346757 -5.6103916 -9.701931 0.26767045 -0.5745052 8.460899 -2.7034748 -9.0078745 2.3540876 1.0233706 4.0652366 8.095267 12.257903 3.0075321 1.5233301 6.9446807 2.0307946 -1.6972703 -4.591869 3.3859403 -3.4593782 -4.006131 -9.692915 1.0675483 4.826307 -0.5965098 1.6563897 5.757337 10.097911 -3.2167487 4.2911797 6.6343994 7.13769 -2.7032442 -1.4189676 -4.539004 -8.103379 -6.390341 0.57841647 -6.922437 5.043593 9.185561 -6.068168 1.7491935 0.89238393 5.3354383 0.9852411 1.832424 0.7017455 1.9614367 -10.615878 1.8320398 -2.5181048 -0.54139626 -10.179241 10.463526 4.798512 8.779679 -5.259244 -7.0333276 0.26409534 6.391068 -0.10020189 -1.0068192 8.764313 3.3797317 9.93391 -7.9240804 -5.6554008 -1.7084477 4.1631455 -0.5075925 -3.213743 3.3156962 6.357677 0.5916486 0.39654255 0.50121474 3.8312957 -0.5147368 -11.710235 -0.53577435 2.7845156 -0.9831915 5.813844 -1.4561683 -0.10624613 9.31006 -5.303517 -1.3256706 -5.2562547 -3.9614527 11.682509 -5.3027287 1.4964538 1.894423 10.504999 8.030267 9.629886 -0.6969217 -15.957683 0.08005286 6.740093 -12.322756 18.533028 8.384851 -2.6898327 8.725284 7.666314 2.8668797 -13.622952 11.040815 20.881035 2.0533469 6.627913 0.7498535 15.25849 12.092084 -2.177816 -1.4346303 1.3046477 6.4676394 17.595377 -9.047249 -7.1162996 15.691351 -12.455667 2.3955755 11.51508 -0.3076779 -20.107187 2.1026673 -4.092079 3.064287 13.124606 11.277089 11.90917 -7.3617125 -9.399072 0.20618857 -15.1620865 -5.4290314 4.1413794 -11.3181715 23.95233 7.793196 -7.0979037 -1.8484485 3.9679532 4.1794057 11.531515 -3.1741922 0.69229263 -3.0758514 11.804411 6.102141 -0.1765062 -0.26990694 1.8690838 -0.9076432 -4.0214634 -3.602036 9.410587 -4.03168 -2.3785932 0.04641401 1.6192349 -1.5091027 12.114251 4.0850215 1.1524246 -3.9268682 -2.2569509 4.157245 -1.9801753 -4.477079 -1.0698216 -0.09048286 0.06530066 -5.416269 4.524449 7.154492 2.8619654 4.4302816 3.084111 -4.523272 9.186353 7.8838716 3.81881 3.7609606 -1.0666676 6.6203256 -1.0318375 7.9133244 -0.06949215 6.759493 2.7656806 -2.8977342 -2.3368585 -12.981 -5.459178 2.6116865 -10.809502 -6.004724 -2.2366211 -4.8492403 0.7513391 -3.6402423 0.82571054 7.7733693 -1.6190184 -2.5361373 -1.0770886 0.43415263 7.9501643 -0.6885222 -1.4797405 -2.1810248 0.5074601 -7.632006 -5.868469 -2.0661185 5.8389554 -1.58126 1.4975593 -3.2517762 -4.024534 -2.0466974 6.4512744 6.530549 4.1658697 1.1712606 -1.3120539 6.0604453 1.0013744 -13.04126 -2.7984428 -3.0298 -2.9959714 -5.8265996 -4.4541206 4.034041 0.444371 -0.20924291 2.9728873 2.8516746 2.6590943 1.2345067 1.6052465 1.0792534 5.8849025 0.897303 15.235197 2.0872278 3.3333833 -4.961796 -0.67229474 -0.61688197 -3.112484 -5.637664 -6.380489 3.2064338 7.550848 -7.4997463 0.36931467 -3.9680264 5.46359 -2.7059546 5.3971224 -3.0356195 13.240819 -7.4071455 0.9839089 -10.670124 -3.1588943 3.5976558 2.2628508 5.458038	7-[(3S)-(3-amino-3-methoxycarbonyl)propyl]wyosine 5'-phosphate is a ribonucleoside 5'-monophosphate having methyl (2S)-2-amino-4-(6-methyl-9-oxo-4,9-dihydro-3H-imidazo[1,2-a]purin-7-yl)butanoate as the nucleobase. It is a ribonucleoside 5'-monophosphate and a methyl ester. It derives from a guanosine.
17563	-0.02309163 1.2163078 -0.7830124 -3.2124178 -0.90548724 -2.268092 -2.465878 2.298295 -0.37108818 0.78558564 4.356818 -4.103498 2.4273093 3.9318852 2.7216132 -1.4495484 1.771881 -1.8975327 -5.1658235 2.7229111 -1.9892554 -3.213569 -0.07537684 -3.1792223 -0.6950691 -0.4111948 0.97832555 4.260089 -3.018661 -4.492194 0.67740196 -0.7212106 1.2770194 5.0234857 -0.360907 4.0123863 0.40856126 2.8911119 0.68637663 0.05608076 -1.2290238 2.5741084 0.17525654 -4.2040133 0.8283762 -1.8649273 4.5993514 -2.4617846 1.6074122 4.347875 4.268286 -2.0614092 2.1006837 2.3658996 1.6821455 0.2845201 -0.8403686 -1.1489701 -2.0119274 -0.094340965 -0.29843688 -0.5512602 -0.006159663 1.5404214 -1.4321309 0.63301086 0.4834538 0.43198395 -0.34258097 1.6539799 2.076306 1.5400227 -3.0293298 -0.06693582 -2.8349524 -0.59255624 -4.3600693 2.418608 4.743558 5.0400624 0.50233835 -1.3430793 -0.015011389 1.3520217 0.5510404 -1.4218992 -0.40663967 -0.6165285 4.813972 -0.8714366 -3.483275 -1.2838709 -0.35126507 2.4072986 1.5987452 1.3316326 2.9692123 0.95753944 -2.081207 0.8161722 -0.5924526 -4.389026 -2.8336434 -0.06840579 0.13029984 -0.16596884 -0.7027358 -5.36354 1.0244389 1.815916 -1.9369754 -1.5254176 -2.5799503 -0.64111614 1.711184 -1.700218 2.1685996 1.0581877 -0.51113415 2.9030776 1.491299 -0.8133207 -0.33443832 -2.2444265 4.0062227 -4.7944484 5.0641766 1.5872204 -0.2669547 1.9032533 3.0113883 0.15455072 -5.0872774 1.8325856 2.8481722 1.8831247 -1.4807249 -0.8190414 3.7297413 4.5936375 -2.659054 -1.5740019 -3.0551734 0.22897805 5.1394978 -6.187938 -1.2314556 0.862089 -3.7928085 1.2050942 2.385616 -1.5965116 -6.971597 1.373097 0.64401877 -0.36469668 1.9172165 0.6486634 1.544186 -4.289715 -3.1703713 -0.66082 -3.3233533 -1.7483423 3.5743678 -1.5406481 4.189798 4.9257894 -2.7980123 -1.558499 0.51680326 0.56581306 3.1251152 0.41671035 0.90443313 -2.395255 2.986933 3.7299097 -2.2872689 -0.43524572 2.9067929 1.2727636 -2.1690218 0.26000512 0.91718364 -0.55877507 -4.590095 2.7207975 -1.3515946 1.6957606 3.1598878 -0.26310062 -0.4144054 -0.6455437 -1.606646 -2.4527612 0.43243322 -0.85100204 0.13189644 -0.6018851 -0.33092457 -3.124622 1.3247888 2.104115 -3.2173896 -0.0322062 0.07960831 0.24192216 2.5407531 3.0672705 -0.81217074 3.337203 0.5650941 0.8249195 2.2641344 1.296366 -1.8970176 3.0630167 0.37860912 -0.7476191 1.3809578 -3.5808988 -5.138672 -1.1280749 -3.832871 -0.47240603 5.247507 -1.2534082 0.30400681 -1.976328 1.8745277 6.602912 -0.25295648 -3.3822372 -0.31555405 1.55227 -0.9229211 0.25947973 1.0934647 0.11818692 1.6036121 0.06653547 -0.34100834 -0.54994136 -1.2720249 -2.0010917 2.5384376 0.2990548 -2.7424142 0.83670175 -0.4234512 3.7156808 3.4901664 -1.2249182 -3.1393924 -0.0718438 1.1399308 -1.0734223 1.0623474 -3.419249 0.8998667 -1.4096849 -3.2345667 1.1395912 -4.487632 1.4185253 -1.0376271 0.6504495 0.45376733 2.5034666 1.0725076 -2.2830732 1.3582958 4.53871 4.5309877 -5.5072846 2.2030878 3.585989 1.4275777 -0.1097098 -5.25116 -3.540701 -3.0135877 3.571043 3.7680812 -2.1694806 2.431813 0.3784255 3.2057636 -0.16851644 2.8469126 0.6799675 4.085061 -2.5294342 -0.11618845 -4.243884 -0.3490413 1.4543853 0.020480521 2.6219654	XMC is a carbamate ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a methylcarbamic acid and a 3,5-xylenol.
5280699	-4.6754394 1.7092516 -1.9698867 -1.7112064 -0.45909554 -8.558027 -6.0226526 0.063691854 1.5464625 0.42432153 11.107647 -11.06007 -0.66432154 17.503347 9.318003 0.5279339 7.176774 -0.4972312 -15.32749 8.27291 -2.7757049 -6.3401933 1.6359159 -5.570921 0.5087017 -1.9724574 -2.0054536 11.060499 -2.4803262 -1.609249 2.1097353 -1.1154795 5.893178 5.3432035 2.3799872 5.3176894 -0.5106917 2.4022768 2.5559194 -3.3221025 0.42539376 3.6279476 -3.5709255 -9.520147 5.374406 -5.661305 9.273468 -7.1425614 4.779159 8.625291 6.7834625 -2.188881 3.745881 5.8509374 -0.9403629 3.468306 -6.613084 -4.4475546 -4.913666 -3.3733878 -4.397302 -3.6668334 -3.8895912 4.368034 -0.21547776 -3.8225117 2.0136895 2.4093423 -0.4336143 6.4816117 3.8808508 -3.3401532 -1.0397171 2.154692 -3.0080242 -5.080133 -9.457286 14.49797 9.688761 9.75675 -1.1294343 -6.4162784 -0.8311967 -0.22856888 2.4899323 -1.1060201 -3.2790387 -4.7227106 13.670262 -4.364552 -3.2997465 -6.931736 1.3716098 -0.2503652 4.2128496 2.529194 3.3305545 0.34125647 -2.5378823 -0.01326482 0.5611788 -10.357976 -8.783078 -3.4481294 4.8991346 3.979872 0.2638162 -7.612799 3.52056 -0.8322227 -6.015811 -1.4017149 -5.3121147 -0.26865488 8.79899 -4.12493 0.8042381 -1.8773664 3.0998797 7.090237 6.3942485 1.2023649 -5.1879115 -2.0731695 9.328275 -9.101465 7.256763 4.79836 -8.904082 3.2667856 3.3879652 2.1637154 -10.39756 2.6041043 12.604099 6.5922637 -1.6564 -3.2562675 4.6040134 9.943975 -5.2580967 -3.149845 -4.450745 5.685336 11.808483 -8.288256 -1.7781779 0.72852784 -6.4771185 0.9623204 9.054384 -2.821351 -17.030561 4.528076 -5.1971784 5.138878 7.8498526 1.2974116 1.6346331 -9.424379 -6.0277057 1.1959006 -2.1716378 -3.951426 13.345758 -4.7202296 13.038944 8.204606 -3.3290803 -4.3457165 2.8881354 4.104011 6.7347975 -2.90297 2.0491366 -1.0604247 5.4225817 2.5374606 -5.246991 2.6463163 4.3493485 -2.0528705 -9.205285 -4.696386 4.7795568 -4.176886 -7.199809 5.035696 0.5632338 1.9101797 3.6523194 -1.7013518 2.175151 0.14426541 -6.7460647 -0.4066289 3.552519 -4.3263845 -1.4114468 -2.3382654 2.4208553 -7.535082 3.3448966 3.9515812 -0.29833525 -0.7918011 -2.546815 -1.3213699 4.7361684 2.711504 -4.310804 6.0619287 -0.29900378 -1.0422528 4.3630366 1.6057743 -1.0951488 7.1800175 -1.1218199 -3.7897491 3.4032476 -9.238708 -5.655207 -0.6956936 -7.0450487 -3.0410705 10.26557 -3.0703642 2.5271437 -6.07142 5.2429914 10.902111 1.1948926 -3.178075 -3.9857395 0.07025758 -2.749664 0.43608743 -1.7672796 -3.1822174 0.44140097 -6.4008737 -4.8619533 -1.3132216 3.3167136 -1.3023186 4.833393 -1.1586109 -2.5181093 1.4793534 -1.3129679 5.650538 6.5421824 0.11462847 -4.0988183 -1.5548818 1.807406 -8.081563 2.6376014 -6.4160466 -1.7500011 -7.152796 -5.754925 5.7969756 -7.0235624 0.35538828 -1.7467346 1.2827817 0.53540057 6.0478764 5.6779947 -4.74746 0.30393755 11.834073 11.348875 -1.6676955 6.5259056 5.6404614 4.6322074 -1.8122536 -12.330746 -7.4406614 -9.243123 8.183716 7.7561793 -6.502236 5.3979673 0.5174316 8.127511 1.4389802 0.8966274 0.94426566 9.768415 -3.3836186 3.1058314 -5.0131526 0.7652175 -2.2033784 3.099502 6.4794445	3',4',5-trihydroxy-3,6,7-trimethoxyflavone is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
129626671	4.954978 6.960969 -3.2588491 -1.0276928 -5.03962 -6.006299 -5.406691 -0.56026274 -0.52772164 6.3478794 6.261206 -5.210308 1.5279723 9.763296 1.2969187 -1.0829583 9.7497635 0.38252038 -8.512828 6.3095655 -4.104346 -6.4441447 -5.745395 -4.1842437 -5.895528 0.6611594 1.6444217 12.55729 -1.2504228 -5.5864935 -1.0532677 1.5261 0.7801867 5.8071046 9.421926 2.2366252 -0.23779318 3.1109593 -1.8798617 1.9747655 -4.394188 1.9986396 7.9703317 -1.4849434 -1.7979891 -1.6998502 2.7045121 -2.3536632 -3.1290402 1.833766 6.2576094 -0.92889667 2.6488183 1.9146829 0.86075664 5.315289 -1.3358892 2.7075303 -0.3202188 0.11101587 3.8674808 -3.39216 -4.4430413 6.098673 -3.380747 1.0118465 2.904289 4.529352 2.4501493 -2.9918365 1.0749243 3.298284 -3.6311674 -2.468999 3.0287175 -6.008997 -4.201828 8.51794 5.0684357 5.7028446 -2.5800972 -4.28614 -0.5215347 6.9359436 2.4706223 -5.6865106 -0.9071678 -2.9738197 9.669838 -5.670043 3.286803 -1.7736819 -1.4199039 3.1162992 -3.5496597 3.5004466 -1.2489758 -1.5821029 -5.0098605 -0.99543417 1.4221452 -8.981664 -8.423249 -1.0921662 4.595303 2.740454 -5.9650106 -4.986818 -3.7175112 6.319709 -5.1095114 1.0986768 0.6459415 -2.7923486 4.5331855 -4.6099334 -0.60882324 0.5352593 4.451159 7.6071286 2.5710151 0.5029312 -1.8173895 -3.6141574 6.9807477 -8.847117 9.590252 4.739737 -3.4027395 7.6620345 4.0483932 0.6580791 -9.371834 1.7833517 9.737686 2.8813543 4.3551946 2.778911 8.410344 7.8584037 -4.2871895 0.2988233 0.6088119 6.270169 2.8520803 -4.944358 -6.6442394 4.8002834 -2.5381536 -0.3551041 -2.2839675 -3.0554671 -7.477958 2.035114 3.4600728 -2.9698653 5.3795357 2.5830808 5.2040176 -4.0240865 -6.2352624 3.83606 -4.9964833 -3.1238196 -5.7535057 -3.401668 8.336298 3.3175602 -3.4534674 -2.2932806 -1.9588459 3.5968978 2.402382 0.9659382 -2.4835873 -1.5773726 1.5608171 5.533526 -1.1795284 3.816171 1.4141743 2.1882749 -9.054799 -1.4583663 3.457298 -0.6398903 -4.2696667 0.71168905 1.3375918 0.79767275 6.7151575 5.84366 6.822015 -4.2627916 0.31861272 3.198354 7.897366 -0.9319007 2.0471544 2.0874028 1.4522539 -1.5816314 3.2296655 5.455873 2.5965562 4.314625 3.6926832 -3.2096243 2.5903683 3.1741693 0.78243685 1.8613229 0.15546793 -3.6211767 6.108277 0.5459528 0.15877338 -5.8028436 0.3481401 1.4643534 3.6381445 -2.950684 -4.8735905 2.1276176 -2.3086166 -4.042331 -1.292288 0.06252335 -0.35391712 2.0037591 0.24160679 0.7478041 4.674746 -1.6634738 0.26734057 0.86095554 1.8758488 -0.6266097 -1.9028174 -7.0790143 -4.972785 -4.4199934 -5.886569 1.2983446 -4.349043 -1.9289805 1.060224 4.114771 -2.571523 -2.8232965 4.944736 2.9079332 -1.8999213 2.399361 -1.6202686 3.462776 7.097747 -3.448722 0.6394548 -1.0822722 -4.7190332 -2.070696 -5.111958 -0.5644492 -8.077954 -2.7987933 3.4542239 -1.3718828 4.062808 -0.43942526 -1.6932578 -0.5848594 -1.2187668 8.39007 3.8387241 -0.25137642 -1.7193248 -0.44112533 -2.7136388 -6.3048806 -10.746671 -2.135168 -0.065409094 1.1209421 0.3804924 -5.696941 -6.6767297 -0.6745016 8.215514 4.290041 1.7763083 -2.4149249 8.604233 0.5502094 -1.3187022 -7.105269 2.7699518 -2.3953755 2.378759 5.6120462	(2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oic acid is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has a role as a bacterial metabolite. It is a hydroxy seco-steroid, an oxo seco-steroid and a steroid acid. It is a conjugate acid of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate.
23421210	2.3585398 8.302647 -0.28337115 -0.33720666 0.32617462 -10.345797 -0.31855756 6.0468063 8.084504 1.5236491 4.1909156 -6.9029846 -2.879967 10.524887 0.9264235 -3.7012184 3.4383388 -1.6711787 -15.628657 6.818831 -5.7689834 -8.795332 -7.638617 -3.151181 -6.2018065 0.3171866 -0.35380363 5.1334414 -1.6436515 -6.737082 -0.61468506 -0.6278636 3.4387188 5.2189884 9.353503 2.8891273 1.1078259 5.7181315 -1.2824683 -0.9281541 -3.916984 2.745833 -0.05364573 -3.8172119 -4.6653576 1.965591 2.8533218 1.1543809 0.17556836 3.4263346 8.144118 -3.1568985 4.2483215 4.1454163 6.302498 -3.4756255 -1.7571757 -3.1176481 -5.365965 -1.4792264 1.621913 -1.9462724 1.9987357 2.7281053 -3.3418896 1.7001637 1.3945067 4.442931 1.7639637 -2.9213223 1.8411237 2.5679605 -5.7623544 0.7982533 -1.0646757 -1.693165 -8.377015 5.833181 3.2774544 3.4737291 -2.673218 -7.1978607 0.5970204 1.9519401 -1.4567796 -1.0666918 7.6204023 3.7141604 4.78313 -4.3252473 -2.698064 0.14182164 1.6311057 0.63171494 -3.4528322 1.0668701 6.4664645 0.50480944 0.44003227 -0.78862345 1.7220603 -0.16460899 -9.128909 -0.63471013 3.8692496 -0.98454016 2.6940799 -2.2727203 2.0370574 5.2341666 -5.4969916 -0.74999595 0.11388433 -1.1780028 8.985915 -2.1679254 0.1591748 -1.4711974 6.430274 5.002043 8.054648 -0.6822563 -12.188522 -2.9211988 5.060471 -9.901624 11.138287 4.9494553 -1.2445375 7.1838965 3.8570957 1.5857261 -8.821852 7.5938296 14.176585 2.4231944 8.073843 0.02781251 9.028851 10.063101 0.62231123 -2.2896287 0.5271973 4.455087 13.598301 -3.671453 -2.2529638 11.424274 -6.679933 0.3809557 6.9437976 2.0447996 -13.553979 -1.4923145 -0.7180135 2.5661914 9.791274 5.9200773 6.9570475 -4.3211355 -6.47296 1.168258 -10.801007 -2.3271155 3.5665495 -6.734701 14.328971 4.4786644 -7.401515 -1.6409824 4.022576 3.7953086 6.87082 -4.1287646 0.03667465 -2.1174788 8.185567 5.055319 4.5618124 2.923757 -2.7326972 1.4090028 -3.834386 -1.7672193 2.5882845 -4.2029634 -0.18100305 -1.6415591 1.0556816 -2.3354661 5.5806108 3.9502048 0.8631887 0.5729091 -3.9186988 3.5317674 0.764107 -2.711333 -3.5880013 0.11826279 -2.8571775 -4.841337 3.7813761 7.0859995 3.714615 3.3449368 1.0531765 -2.9309967 4.1673326 5.8692684 2.6405263 1.1045785 -2.9673615 2.7285976 -1.3924237 2.6546361 0.5007428 3.85223 2.7854605 -3.2268727 -2.9358978 -6.7187805 -3.8600204 1.9638546 -4.510561 -7.3734484 -1.8955934 -3.3595157 1.3258399 -3.691175 -0.08606331 4.7412567 0.87386596 1.5284047 -3.2249742 -1.6713319 6.403938 -0.55488485 -1.9906713 -2.2039957 1.4714653 -5.379427 -4.565155 -1.9956717 5.048053 -0.5857925 2.57681 -1.0985065 -1.0717204 -0.75358915 3.7141352 3.7209072 0.49894 1.2438369 0.5808985 5.0537415 0.039988253 -8.883914 -2.8259857 -0.8081963 -1.8376423 -1.8214018 -1.3349613 1.7393616 -0.8577968 -1.9945027 1.6875211 0.25035435 1.2823368 -0.58973324 2.4013677 2.3315933 3.2215567 -1.1573622 8.564582 4.762765 2.980953 -4.888315 1.4538008 1.8545824 0.6195816 -5.3856573 -4.1247225 0.64953935 4.6470065 -6.5548835 -2.2840362 -3.0627556 5.2770753 0.941455 1.7799339 -1.9244556 10.158381 -3.801899 1.371417 -5.8434134 -3.1923137 0.50277925 1.9421412 3.9018264	TMP(2-) is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil; major species at pH 7.3. It derives from a uridine 5'-monophosphate(2-). It is a conjugate base of a TMP.
68624	1.0482595 5.562973 -6.2393675 -0.89446354 -1.1462384 -3.6643043 -9.535868 3.027601 0.51774156 -0.2427378 3.5190756 -7.9825053 -4.2078824 12.725534 -1.1298051 -0.107201695 9.7545 1.3974397 -10.978223 7.6896315 -7.391382 -2.6609063 -2.4211326 -6.9862447 -1.6877849 -1.4346011 0.20960885 6.242547 -1.3387637 -2.668642 1.6890635 0.50760794 4.376705 7.7312355 2.717663 1.9974573 5.277525 3.40449 -2.180977 -2.9592578 -2.6613488 2.1338115 0.81936926 -5.9321747 -2.1647072 -0.38182515 4.004416 -4.5153403 2.9123595 1.4157301 4.605773 -0.05491452 2.2712336 3.8076782 -4.3333163 0.5825052 -1.2815058 -5.7665586 -5.3299303 -3.4129744 2.003377 -1.263407 -0.11041171 4.7025785 -1.9278963 0.33689708 1.1472876 4.90223 0.40608793 3.029445 0.15770352 0.6631381 -3.3307934 -3.012682 -1.9772794 -4.613309 -0.60319364 9.104054 12.816124 7.327322 -0.34082633 -5.830263 -0.49788272 5.698439 2.5370152 -4.8262305 1.1448036 0.61862206 13.15586 -6.562633 -4.719269 -4.8185697 -0.11854251 -0.45807326 -3.005835 5.514725 -0.20233157 -2.662642 -4.099774 3.580576 1.2416905 -7.6087484 -6.7355266 -1.3197286 3.8622084 2.7751827 2.4262474 -0.5376787 -3.5181963 5.0780487 -2.0855825 0.6276513 -1.6922057 -1.7804976 7.627695 -7.747258 -0.11488564 3.4079957 4.546292 7.2021866 4.5502586 -3.259504 -7.5878053 -0.84609914 5.6328893 -5.5620313 11.981594 5.8138566 -0.6124941 5.4914145 7.223854 -0.94331974 -14.203109 7.3448153 14.761814 4.2057037 2.5495942 -1.5020821 4.9223638 9.856753 -2.3450243 -1.3385308 -0.027165025 5.7445955 7.5215416 -6.8698673 -6.3920746 7.7656393 -5.367768 1.7178199 3.480851 -2.3025851 -9.135488 2.105539 -3.803811 -2.1808105 9.466348 3.94221 2.9547255 -6.340571 -4.695621 -2.5747738 -9.168395 -2.297675 2.5383668 -8.735873 12.320796 3.3022418 -4.2228146 -2.7882497 -1.2540749 -0.35147053 10.599573 -2.4203782 4.063438 -2.1139982 3.079855 3.4734364 -2.8163424 3.3690205 6.793046 -0.9458169 -3.7744942 -2.314028 7.6343527 -3.4381013 -5.2968526 4.606414 1.4754444 2.7069674 9.563953 -0.013186544 0.38368705 -2.629123 -4.0991287 -2.337213 0.4077717 -3.2068014 -1.8857287 1.896234 4.0801144 -3.504325 -0.20446336 2.2569036 -1.5934862 4.4707985 1.693626 -3.9772034 4.3785567 3.7321932 -0.54458 5.9104776 3.3357716 4.259876 9.208787 1.5783343 -1.0341399 -0.40973333 -6.9116282 -1.7029262 4.2384973 -7.444981 -8.0383005 -4.5975413 -8.2179365 -2.6485834 2.6875842 -3.760229 2.1768837 -3.2949343 0.9329372 7.8891273 1.3843963 -3.110448 -1.3257679 2.7461336 -0.32383013 4.153053 1.3636999 -1.0818108 1.6975684 -9.148632 -7.9060607 4.699838 -0.76489985 -2.8148048 7.359877 4.8729954 -6.2634125 0.010762978 7.2758274 5.966184 7.0455265 0.019835576 -7.785419 0.19365206 6.0740595 -9.0323305 4.45191 -7.777948 -4.2787547 -2.4715707 -6.6913543 4.1449394 -9.2485075 -2.0171285 -0.56577176 -1.4295834 2.3358977 3.066048 5.569233 -1.8520778 1.3955333 7.9012136 11.021296 -4.5578346 -0.14847893 0.24810803 -4.1995425 -3.039933 -9.790758 -2.2951818 -5.105757 4.8656845 2.7407513 -4.1733294 -0.45155904 -1.9093019 2.1289952 0.2154688 2.1257668 -2.811088 11.386125 -5.0732784 1.4592378 -9.706516 2.126317 0.9966761 0.9384024 5.329639	Lomefloxacin hydrochloride is the hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media. It has a role as a photosensitizing agent, an antimicrobial agent and an antitubercular agent. It contains a lomefloxacin.
5318267	-3.323444 6.8730617 0.9110403 -2.924909 0.56593585 -16.004686 -6.2816114 2.3643062 4.055204 2.8488944 6.6151056 -10.428811 -4.307023 14.478536 8.202958 -2.3364785 6.7825646 -2.7928374 -21.01145 9.8158245 -6.108122 -10.246609 -4.3264923 -8.25117 -2.7637813 0.22263175 -1.0538838 9.869068 -1.8900881 -4.9147797 1.1450555 -0.043609053 6.05626 6.511696 7.800069 3.829276 -1.7469993 6.5799117 1.7290523 -1.7797921 -5.550367 4.203591 -1.0330939 -6.5419908 2.3172226 -3.9259462 7.5425634 -1.9490076 1.024681 13.564539 9.068474 -1.7175798 7.369294 3.8875747 4.138133 1.3470168 -6.537112 -1.9767928 -5.370225 -1.3667289 -1.3721292 -4.270803 -3.420014 3.4318516 -3.093889 -0.17718074 1.9384719 2.7792616 -1.7881329 1.0333724 1.9347376 1.4638215 -3.2636545 3.6525168 -1.8954053 -6.1503897 -12.955831 15.06348 6.476857 8.569338 -1.501056 -8.011293 -1.114279 0.4061399 2.5833051 -1.0521687 3.2669518 -1.6060535 12.164416 -5.911367 -2.7871642 -7.817467 -0.78568476 0.6914412 2.6875427 -1.617013 4.956508 1.999565 -4.1403575 -0.87892556 0.77046883 -7.2082767 -11.726044 -2.4615526 9.373148 4.051877 0.60217965 -5.566222 3.4721236 1.2485619 -6.6380944 0.104515 -1.8150859 -2.3293817 13.939152 -8.273065 -0.085779354 1.1993963 6.606506 9.564025 8.278803 0.6120792 -9.888913 -2.8256013 10.204543 -15.024879 11.038746 8.402693 -8.9817705 4.7930417 3.1849604 3.1967258 -10.972127 6.927127 18.336939 7.3964896 0.5092626 -6.0153728 7.184805 12.870534 -7.1047745 -1.3529817 -0.024167746 6.1860375 18.950583 -9.121522 -4.5056524 6.444829 -10.872002 2.461395 13.746793 -2.2331731 -16.97281 3.87151 -3.4603815 4.7364244 12.454304 4.112306 8.541028 -10.539277 -9.290858 0.7539029 -5.696054 -3.9343238 11.795145 -3.784611 21.568356 7.3918347 -6.3790402 -3.6372273 3.7393415 5.283619 9.533402 -3.8549793 1.1749718 -1.5955869 8.690832 5.302186 -5.612078 2.2591367 0.62384284 -0.51456577 -11.919722 -3.4655783 3.9571724 -3.2494168 -4.130616 -0.04036341 -0.36685523 -0.428864 8.131388 -1.0029272 1.8096473 2.9697273 -6.1500287 1.0720329 4.640299 -1.0994155 -1.4226338 -1.0327343 2.0325174 -8.8767395 4.15748 8.253376 2.1083808 0.9953632 -3.6235259 -1.0736866 5.359862 5.5561028 -1.522716 5.6189165 -2.4757278 -1.1798325 2.7825937 4.961424 -2.3109508 4.856124 0.79279655 -6.8450804 1.7878785 -10.001358 -6.4153557 0.5056739 -7.0826387 -4.872996 5.170938 -2.0084436 4.547162 -3.654817 2.9091046 10.352664 4.249037 -2.3137288 -5.899669 -0.6752535 2.162706 1.1492351 -4.759741 -4.299912 -1.1100378 -7.7320695 -5.6387553 -0.27059174 4.3618903 -1.382607 4.5816655 -3.0207126 -4.8826594 0.92100704 2.1832006 6.7305536 1.9889247 1.3676583 -0.9084897 3.5151448 2.489288 -11.277696 -1.374879 -5.6126256 -4.926794 -7.245744 -3.8385043 6.1335773 -6.964315 -2.1040297 0.23391902 2.2124612 3.023479 4.8969665 3.7656248 -2.429338 0.23820151 9.419318 17.371685 3.6557288 3.912042 2.202979 4.6821294 1.7081783 -8.173237 -9.288558 -5.038906 7.412749 8.658066 -8.058673 1.4073389 -2.422653 12.498297 2.9590745 1.5734828 -0.11088325 15.403408 -2.942327 4.851535 -9.986678 1.0439427 -2.7767918 4.3827453 7.479924	Calycosin-7-O-beta-D-glucoside is a glycosyloxyisoflavone that is calycosin substituted by a beta-D-glucopyranosyl residue at position at 7 via a glycosidic linkage. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a calycosin.
1548899	-0.014421556 1.5834638 1.4923968 -5.112711 -1.1513236 -4.8220134 -0.68581164 2.100868 -1.6759721 0.9659325 2.78696 -3.8138313 -0.013241511 -1.5901611 -1.6220587 -2.7353442 -2.1541238 -1.1823395 -3.0713005 1.0416727 -5.7497897 -3.8747249 -3.0350788 -3.7919512 -1.5062286 1.3241699 2.5962822 2.6519914 -1.785805 -3.778975 0.14413482 -5.0086207 -1.5985824 2.7635696 3.2359433 1.9326191 -0.78347576 2.5448942 -0.41679668 4.775246 -1.2826809 -3.2861087 -0.9772515 -0.6085447 -4.7324553 0.23935781 0.8650157 1.3202789 -1.2385975 3.9068983 4.9833717 0.5714064 2.1969237 2.694984 2.587147 -0.811175 3.089863 0.02001747 -1.597984 -1.3072762 0.24021952 -2.1895971 3.1677244 2.4570038 -2.301668 2.282897 3.073483 1.4594105 0.7915956 -0.7682045 0.13992003 3.4853349 -4.529407 -1.1534867 -3.1242065 -0.80321926 -3.0665202 -0.3625282 0.34484667 3.9581761 -3.6451087 -1.8543445 -2.145545 2.731159 2.6137106 -2.6557636 0.3587316 2.9247293 2.6511638 0.9869004 -1.0164522 1.008118 -0.97726417 1.529833 -2.174152 2.092739 0.44328338 0.69715077 -2.5456688 0.70303077 1.3193246 0.67645043 -2.1701493 -1.7967734 -0.6432314 -1.8435707 -1.5295337 -1.0073773 -0.6720828 2.7193418 -3.1766248 -3.2744765 -3.066703 1.555901 1.643005 -0.49544838 1.3664114 1.4368138 1.503485 2.5108576 3.1414335 -0.4588501 -2.3473015 -0.31453794 0.951179 -4.588786 5.5480046 5.73194 0.32915416 0.63903785 5.927129 -0.40932432 -3.395872 3.2349937 1.6902058 -0.4782555 -0.28604946 -0.30726403 7.04277 -0.3275574 -1.144893 -1.6244423 0.1525886 4.025686 4.10052 -5.18457 0.36106926 2.7805493 -2.3199718 -0.2146403 0.113825746 0.02677235 -4.249476 0.71371704 0.47725892 -1.2727997 3.100289 1.8420398 3.5141573 -1.1711615 -4.882931 1.145721 -1.7835534 -4.4944797 0.94854194 -4.1819296 4.059885 2.1372008 -3.9203186 1.1934366 -0.9635998 4.067464 0.37391266 0.8123616 -0.21561028 -2.8323793 4.6656733 5.005033 -4.4993515 -7.7951202 4.1287103 0.31849757 -1.8291924 2.3700154 2.1217685 0.3952788 -2.3563592 2.1658695 1.9152906 4.933918 4.1357636 5.762453 0.15141906 -1.9291612 -2.452345 -0.14045274 1.3564916 2.7294433 1.5523977 -0.00074191205 -3.2251015 -0.83295375 1.306362 4.0655575 -1.6283323 -1.3065146 3.0938468 1.5755583 2.0685961 2.5887651 -0.11855426 -1.8828372 -0.7502197 -1.0215533 0.32138512 1.3761808 -4.0352182 -1.113752 1.3663808 0.7533428 0.20008616 1.7476364 -2.4503157 1.5460118 -5.3700576 -0.20027116 -0.7768483 1.3499842 -4.391648 2.7222052 -0.020790674 1.8093566 -4.072736 -1.7158446 3.3755732 0.052639116 3.2559457 -0.48828292 -0.64621127 1.4696307 1.6760671 2.05647 0.13954113 -1.4765029 2.4788837 -1.7723964 -1.262082 1.0450282 -3.3723624 1.0647209 4.0074863 1.7408357 -0.432728 2.028909 -1.2066307 -1.1570196 3.2930694 -2.254819 1.5665079 -0.1443376 2.1888323 -2.0686612 -0.27316725 -0.07290518 1.3441328 1.6633542 1.0327642 1.6863135 4.2441278 -1.102198 -0.7220314 -0.34331405 1.5876654 2.9547632 4.299562 -1.4686205 1.6134707 0.5854784 -1.9847498 -1.3415971 -3.0691857 0.60072404 -2.0536683 0.88739276 4.895538 0.021487702 -0.5483981 0.7590246 2.3920481 -0.21429634 7.172298 0.44290507 3.0684247 -3.8203423 -1.7005539 -4.7090735 -0.87413853 -0.1691735 2.660224 1.0153499	Glycyl-L-leucine zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is a tautomer of a Gly-Leu.
45381137	-2.088254 6.346396 -3.3257847 -4.4211607 -0.59126085 -5.1844745 -8.606442 2.4757767 -4.5211606 2.6870067 6.6187315 -6.714652 2.2097373 11.804642 5.012472 -4.5432196 4.612803 0.31800726 -11.210025 7.002467 -3.9302392 0.15217394 0.10368651 -7.29358 -2.5394125 -2.477569 -2.2065177 9.5135765 -2.449924 -7.0090113 -0.54002607 -0.2216155 1.991343 6.0314527 1.0926692 6.2171044 2.6571198 3.8091085 0.57512075 -1.3165329 -2.6455972 5.158127 1.8185959 -6.205353 -3.1035075 -4.2190323 9.68077 -6.5083222 1.0122497 2.9386597 8.508051 -2.3356624 4.537913 3.850873 -1.9721324 -1.0781126 -1.362122 -7.6295667 -7.421523 -1.7440628 -1.9337125 -1.6863242 -1.5949769 6.050812 -2.1830893 2.1720614 -1.9610355 0.04915928 -0.95305353 4.8641143 -0.9524108 3.4318633 -4.6747866 1.0289091 -3.21168 -0.23944658 -6.1687956 8.512031 7.162473 10.031391 1.7149268 -3.2562804 1.8347759 1.8483045 -1.999859 -1.5010782 2.7509863 -2.8700347 11.117274 -3.1646967 -5.1467633 -6.3566456 2.3644094 0.9100293 0.79021996 3.7388852 0.5860905 0.037900254 -3.6391897 0.46615222 -2.1667113 -6.9085784 -5.736889 -3.6595542 1.7378938 2.3825407 3.136875 -7.6088963 -0.22296245 3.7227886 -2.4264116 -4.358695 -9.055174 -4.8327556 6.596445 -3.8354256 4.206293 3.7711034 0.53912073 5.185258 2.9193592 -1.706857 -4.799867 -0.1014733 9.240064 -10.644243 8.317183 4.7363577 0.6244271 3.3715403 9.229145 -1.0181555 -10.793017 5.7910933 8.187527 4.7822433 -2.433716 -3.6980927 3.3205347 6.9054866 -4.390674 0.75698054 -4.114238 2.379328 11.535598 -9.796303 -2.165206 3.1968465 -7.6926837 2.6312652 10.894785 -6.7751994 -14.567203 3.7579236 -3.2916086 -0.5916844 3.0855863 1.9277122 4.0292153 -10.813751 -4.902346 -0.8204094 -7.0445533 -2.9929166 5.813594 -5.2688665 14.049341 8.186885 -4.7246294 -1.1329747 1.6742795 -0.68079495 9.206244 1.6199168 4.6041284 -6.089648 5.730002 2.0206325 -6.931343 -0.9167013 9.704344 0.32801384 -4.5186987 -2.631577 4.73634 -0.6152992 -10.05288 7.791104 -2.7329311 1.357263 8.56625 -1.8877398 -0.11150622 -4.187871 -3.2482767 -4.1707196 1.996001 -2.239439 0.14943512 0.84331524 1.8032097 -9.036242 1.6577717 3.3692489 0.037903573 2.552785 1.4439507 -1.3571095 7.482664 4.8277698 -1.8696852 8.7915745 4.1143665 3.3997676 5.2583513 2.8566167 -3.1854088 7.149339 -0.00651294 -1.8317109 3.877296 -11.019812 -7.44565 -2.517441 -10.9058695 0.77438897 9.942876 -3.9490736 1.6445521 -4.7271333 4.4083877 12.596266 1.2917079 -4.861969 -0.7908852 1.8945222 -2.455884 -0.017232828 0.97652227 0.36465034 0.6268778 -5.0277157 -4.688986 -0.66308534 -2.4425428 -3.4289496 6.0912232 0.3477413 -5.9457135 1.7809826 0.7913781 5.108477 7.8040533 -3.3497124 -5.174339 0.9761824 4.456061 -5.400274 1.0140672 -8.024602 -1.3330138 -3.2536867 -7.803021 3.9402618 -5.501041 -0.5443741 -3.656893 1.7628956 -0.10203989 6.0608993 2.3041253 -3.3970847 4.9250393 9.81597 13.184205 -7.306716 2.5023012 4.4118223 -0.014562905 -2.4541278 -10.326846 -7.1579947 -8.932517 8.821619 4.6043687 -1.721125 8.00314 -1.227581 4.4477797 -2.2853813 3.5751598 2.49388 8.520642 -5.6324434 3.8304558 -6.1140866 0.8126577 4.551098 0.18252386 5.9219894	Pyrametostrobin is a carbamate ester that is the methyl ester of (2-{[(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)oxy]methyl}phenyl)methoxycarbamic acid. A fungicide that is active against powdery mildew and other diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a member of pyrazoles, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
101946475	-3.987731 10.858227 4.5001917 -1.7778673 0.30337888 -21.910967 -0.06723118 -0.83259845 12.688797 6.471123 -2.5321953 -6.227089 -11.522878 11.784507 6.13889 -0.23282702 7.603228 -9.049241 -27.300386 13.581276 -7.0663934 -18.499142 -11.688287 -6.378307 -10.443085 5.3592687 3.8686457 7.13386 2.8923552 -6.3463492 2.6048295 -2.503011 4.1256843 10.201673 20.200294 1.1570038 -4.739209 10.910214 1.026767 1.0401556 -14.126936 1.5251395 -0.3354614 1.2968365 -3.3093317 -0.023985565 -0.009252071 7.5930195 -2.007283 24.749144 8.877308 -3.5058427 12.081968 -1.1732831 16.378874 0.47548735 -5.0612283 10.630969 -3.9321568 -2.3945177 5.7789874 -10.224641 1.0379465 6.018081 -5.733798 -0.9113878 2.862646 6.9301715 -3.9559114 -10.48463 0.7116811 6.8513083 -9.543603 3.676836 0.9543493 -7.94443 -16.234175 14.171917 -0.45923626 2.1463857 -7.946004 -9.030356 -3.9874506 2.4397888 4.9476886 -2.020237 12.710079 1.564929 10.336372 -4.772572 -0.21953641 -1.4623466 0.3364012 2.008645 -0.7975502 -4.062649 8.56267 5.8955836 -2.0937016 -4.6978116 11.052953 -1.4488956 -17.052269 -0.79344076 12.876446 3.3832312 -0.38068298 4.5410676 2.0796406 3.4136457 -8.428907 6.007585 6.046424 -4.27012 17.274784 -12.780824 -3.8794723 6.295823 11.262436 9.296815 11.164587 2.445732 -14.687233 -4.2157407 6.187752 -20.190475 16.923456 9.401035 -15.020479 10.028017 1.3369625 6.8196177 -13.227275 14.657927 26.133806 6.541411 7.204745 -5.3267508 18.633923 15.945511 -9.561887 1.7810149 5.0629144 3.4417543 24.373867 -8.580056 -10.117948 16.874018 -15.290118 4.5239654 12.690416 3.054312 -13.420821 4.5398974 -0.36036575 5.968997 23.184187 10.151309 21.125261 -6.560036 -19.750488 2.556232 -8.628351 -1.3381531 5.531184 -3.1419308 31.578987 6.3307285 -11.764163 -0.33229506 8.615364 11.73932 9.7588005 -2.94916 -2.626452 1.2991656 11.783647 13.67947 -3.33774 0.5624736 -11.150228 1.2784532 -12.414831 -0.4662518 1.1055771 -7.1917715 5.2452726 -8.845045 2.8063977 -0.96670127 8.513278 7.0935607 2.4462545 7.548992 -0.12609726 9.850174 2.7697155 1.4359492 2.4263208 2.3810856 3.2198215 -3.4053385 6.8557286 14.213603 5.5224195 -0.015387058 -2.038157 0.32771754 2.2654955 10.190881 3.7798438 0.74507296 -7.2445045 -4.569758 -5.923566 7.5892124 -4.2868004 2.0607302 6.37571 -9.778171 -1.9559742 -4.167605 -0.448163 11.863637 -3.8200908 -12.967058 -10.087123 2.7244203 5.434504 1.617347 1.8915166 2.1236246 4.153308 2.7990568 -3.9969516 -0.10492402 11.796429 -0.088140406 -12.995786 -5.9316564 -6.6207576 -4.184581 -3.5401113 -0.97129583 10.935361 2.5314722 -0.119753525 -6.1862583 -2.0790691 -3.3499622 4.5145884 4.4756923 -8.441401 8.274189 9.320701 8.052995 1.701239 -17.165516 -7.682312 5.763843 -9.489064 -6.1158023 2.155663 -0.29866734 0.40644938 -4.1437893 9.334847 3.9489522 9.267171 -1.4056907 0.20892678 2.253855 -1.1887076 1.6980273 16.721333 15.860651 -1.0838631 -7.148701 8.359927 6.1762695 0.2849221 -4.029332 1.9477931 -0.7639135 11.934802 -11.253357 -7.9196153 -4.5653067 12.54252 5.9200926 1.9905012 -6.8687534 20.834463 -0.60488576 3.9080381 -17.815577 1.0012218 -5.3675566 10.196082 5.43735	Validamycin B is a member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is an antibiotic fungicide, a polyol, a secondary amino compound and a member of validamycins.
115029	1.9970418 10.888409 -1.8473291 -2.3685231 3.159251 -11.395262 -9.248272 6.3139033 5.318435 5.054846 7.337118 -9.591737 -3.6709435 11.108378 4.1351805 -4.7469893 3.0744078 -0.8590511 -17.428295 5.8381586 -8.05898 -7.6052237 -15.134363 -4.530743 -7.338191 3.1620617 -1.4512445 5.681543 1.9662883 -8.647357 5.0908375 -1.9811051 4.314227 7.2045584 12.561725 -0.7527155 2.2923877 7.486055 3.0055547 -4.8319693 -7.588565 -0.2681206 0.25273222 0.020207822 -7.838133 -1.5627171 4.338745 0.14958887 -2.200655 7.06304 9.773044 -3.6122997 7.2038026 7.202791 7.1083875 -1.6914959 -1.3033202 -0.27612257 -5.4810305 -2.9350734 2.8947973 -6.360367 2.9927542 7.3650503 -4.4722805 -1.3044189 3.5137882 3.4481087 0.8254368 -1.0830309 0.58772564 -0.99816537 -6.0031075 0.32957256 -1.1488742 2.4658916 -7.3239017 5.323543 3.8337104 2.7277648 -4.852848 -6.0712237 2.829457 7.431164 -2.2259033 -1.0983498 6.598275 -0.23188235 5.90959 -6.579558 -0.444627 -2.261019 1.9986942 -1.4867339 -4.830458 -1.4472524 4.4801188 -2.3458626 -0.6791066 -1.8786179 3.2856376 1.1381594 -10.619756 -0.461025 7.037558 1.8321391 3.5762203 1.1629146 0.3402575 6.5824265 -5.80562 0.7718591 -1.1189655 -3.4992871 10.885973 -4.81211 -1.7814974 2.8723798 13.138449 8.718541 9.033251 -0.68829983 -12.186675 -2.300016 9.803966 -10.726382 16.245314 6.0425863 -3.520169 7.4956317 0.7956352 3.3878198 -10.229076 9.366079 17.204628 1.5949565 5.0284133 -2.063811 12.706726 11.215075 4.67387 -3.7083244 6.89438 8.7656145 8.984996 -3.807747 -4.1976786 12.955263 -13.982024 -1.487501 6.7615767 0.5637225 -11.878783 0.71281606 -0.29674733 -1.3356106 10.66775 7.143124 8.554418 -5.898396 -8.051993 -1.3570707 -10.801733 -3.257844 4.6003957 -7.983169 17.760178 5.675659 -6.7279243 -2.8021865 1.5438285 -0.43688774 7.9069753 -5.578411 0.8521545 -1.1874373 5.6332107 0.9765812 0.5542033 2.8817906 -2.8858852 0.39639086 -2.7705266 -1.0072932 7.0596213 -0.83537334 -0.20600295 -3.5136645 1.4003147 -3.6693583 10.379748 -0.67155766 -3.469958 0.32078427 -4.2405257 1.8395091 -2.0171688 -2.807743 3.0654812 -1.2828252 2.666431 -2.4067385 3.3209155 9.987365 2.741319 0.5504365 3.1116476 -5.2013726 5.149361 4.690483 2.2862082 1.846154 0.41915423 2.7275043 0.05362332 8.059219 1.6315036 3.0771613 0.85205674 -3.9357896 0.7929939 -12.56071 -6.1189537 2.371317 -5.2453837 -4.2601743 -1.914417 -5.673892 1.1946985 -3.0743995 -2.4403644 2.082688 0.46879676 1.7181504 0.67118037 1.736514 5.8977966 1.8067249 -3.2963023 -2.6387577 2.3309288 -8.923377 -8.01406 -0.48757073 4.8971405 -1.0248258 5.317269 -3.807892 -5.4925823 -4.446463 10.290043 4.7287397 4.9320636 3.2780032 1.5250264 5.066855 3.8804908 -10.993831 -6.362308 -5.102455 -4.335549 -3.7124715 -1.9531739 3.3864741 -2.0772283 -3.1538758 0.5793668 1.5169743 5.7370305 1.0056945 0.8714929 1.1832427 5.5201926 2.8234797 14.476551 1.388763 4.969133 0.08453557 -1.7168297 3.8273277 -1.4352244 -4.1493483 0.3261603 2.340623 5.8108006 -6.620251 -6.5196776 -7.484412 4.573912 -2.2999024 6.179764 -0.7059167 10.713684 -4.6261325 2.4512002 -9.141426 0.74834853 -1.3656433 2.0080824 1.7630157	N(6)-butyryl-cAMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is carrying a butyryl substituent. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a member of butanamides. It derives from a 3',5'-cyclic AMP.
9998639	-0.5694181 1.6441934 -1.96433 -6.58248 -2.466418 -4.328604 -3.6265059 4.120888 -2.4504557 4.207164 6.526833 -8.084582 4.602304 6.6825957 5.0786524 -3.6584675 5.2402654 0.4581071 -12.525019 -1.3064122 -1.8054595 -7.659492 -0.62813854 -10.96822 -0.37810022 -1.0566283 2.6130784 12.287146 -5.1826887 -4.253688 -0.8583166 -1.9013349 2.9091873 3.8196568 5.1759367 6.2656856 -0.07257357 5.5303473 0.7221593 1.0091825 1.0671222 -2.850124 -0.028421968 -8.200084 -4.3459024 1.1336834 3.361352 -0.68139195 1.0490081 7.841382 6.566004 -0.81872773 5.762856 8.221102 2.4092739 -0.8237667 -4.692958 -4.2020416 -1.7879845 -4.7887745 0.49022382 -6.923636 0.473771 8.71776 -1.7551727 1.8810862 2.06867 -0.72337925 2.9725816 3.0998492 4.9267626 -0.16988997 -7.506847 0.79601616 -3.0248272 -2.0048103 -6.395005 6.3366394 6.8070574 1.5694747 -3.4926796 -2.7392528 -1.7244112 3.424592 2.224253 -0.8816996 -0.15967724 -1.6725317 8.567512 -2.394993 -0.7945858 1.4370532 5.173974 0.3346796 1.2915157 1.4469234 3.9213607 0.3476238 -0.5849646 -0.048670575 3.5444636 -4.102604 -8.966801 -3.1802557 -1.7991222 3.5572155 -0.10552512 -1.3165956 3.0570283 1.377878 -3.2083085 0.97359824 -8.027308 -2.4149501 0.91726035 -4.921569 0.04493866 2.6301312 4.5544176 11.494177 7.517153 1.441333 1.185002 -0.13195634 4.2988296 -10.989436 7.539702 7.2110066 -2.4685295 5.873298 7.1655436 -0.5854831 -10.954369 4.2662215 10.943098 1.8172138 -1.0946728 1.3671594 15.411887 8.748265 -7.548672 -1.156201 -3.2867248 5.8236117 8.351218 -17.523115 -3.3929286 2.4445739 -10.873638 2.9554987 0.8015838 -1.6302035 -15.46684 4.987234 -0.4427633 0.6330292 7.899605 8.174145 9.312029 -6.3824306 -10.574362 2.5112727 -1.8908914 -7.8953967 6.195685 -2.7665524 6.6507955 8.49275 -5.3022165 0.6001486 2.554945 8.474746 3.025985 1.7166345 -3.4042082 -1.1259857 10.587401 7.1351886 -6.496722 -3.9567397 3.770563 -1.84298 -9.126899 -2.0470674 7.583327 -0.026501872 -5.8225527 2.0227463 1.1341187 3.7285335 3.3726954 8.639448 2.0624 -0.8007945 -2.3293812 0.73893696 4.711285 -0.27758303 1.7562474 1.187809 -1.092427 -4.0504394 3.287828 4.5702176 -3.1220279 -2.8376076 2.4372587 -3.72297 3.9600353 1.7483134 -5.014871 4.7860155 2.0560412 -6.3941617 4.6361465 -1.0610315 -0.8222835 0.19073263 5.6266603 -3.1395001 -0.5168332 3.852189 -7.740243 4.7400703 -12.277543 2.8382277 -0.13241163 0.28307313 -0.394519 -0.8837203 3.060971 4.875256 -2.5155385 -5.3498497 0.5476221 1.1091888 2.409565 -2.59532 -2.8187597 -4.1314 -0.043459542 -0.7423456 -1.2078822 -1.9979327 0.86615604 0.888631 2.7723637 0.19406095 -3.0012734 5.4087057 3.5199199 2.6490033 0.6592246 1.4692723 -1.0886619 -3.967546 5.1614995 -7.159948 -1.0930402 -5.1068354 -0.41134632 -9.296575 -5.3388753 0.75270814 -2.9761813 4.5008473 3.303268 1.9052497 4.246326 0.68246424 -0.80966026 -2.9251862 3.150852 9.17801 3.455669 2.3638692 0.2685436 3.4372504 3.9351263 -1.5236753 -10.53599 2.4613323 -5.7824197 0.97519493 7.3549747 -3.1787353 2.45886 -0.6455431 8.833655 4.25395 7.031373 2.3298972 6.7677016 -0.08045598 0.43612015 -7.052318 3.369774 0.4489781 3.7908306 3.9662526	Cannabinerolic acid is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a neryl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a member of resorcinols, a polyketide, a diterpenoid and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabinerolate.
90659790	-2.4816387 30.741282 14.216797 -21.824306 -2.562406 -60.70295 -2.30342 9.21514 13.371145 18.035774 16.838913 -27.789545 -19.536442 4.3902054 7.0994887 -10.539431 11.991359 -9.212463 -77.08534 29.96289 -27.84593 -52.258263 -30.186815 -40.994736 -24.22698 23.524763 14.502764 34.907806 -8.987775 -29.803307 12.035433 -23.24234 1.3768245 37.023663 53.747093 17.428162 -24.34529 54.799553 -3.7649608 16.016153 -32.20951 -4.855638 0.71134424 -3.654721 -29.557081 -1.0579444 -8.79274 27.599937 -12.244378 63.919376 37.189407 1.1671361 36.87421 19.79699 43.726505 -9.961704 -1.3439507 31.184914 -7.023972 -15.13345 12.7588005 -42.986153 10.051277 47.929028 -6.535946 -1.1940671 17.704517 5.1397715 5.8151 -21.19539 0.9036238 8.75553 -40.255344 18.714306 -5.944803 -11.867708 -42.705975 38.353237 4.564681 13.53423 -42.492428 -24.369968 -10.596727 24.985725 22.743118 -13.956208 27.751211 15.112501 49.725452 -16.185799 4.186922 10.223633 9.283052 10.4438925 -3.4646766 -2.2131863 23.519014 4.714989 2.6093447 5.022285 38.708126 5.2865744 -45.9573 -9.1461525 5.280985 16.220434 -8.540072 10.439121 9.142755 36.19839 -28.967379 20.56445 -11.756576 -7.9827814 42.49471 -26.583591 -18.292496 25.839666 39.226036 40.393085 41.409023 19.142933 -43.32207 -9.675284 31.181543 -74.28572 53.289192 49.686443 -28.069359 33.706097 23.047966 3.7265995 -48.670837 51.17948 69.21119 -1.1012597 16.59272 -2.5296288 76.79331 31.23193 -32.747356 -0.6639466 9.746247 26.086449 76.444275 -60.285576 -29.488379 63.71618 -44.45858 5.8855214 19.809753 13.913319 -42.43229 18.205378 -3.7475321 20.079004 59.25953 49.981216 79.09429 -14.240473 -66.24872 2.0621054 -35.815205 -17.547968 27.047522 -4.9683266 81.50217 35.332993 -40.438244 17.055553 25.623272 46.077915 20.951485 -7.399592 -16.984964 0.63006306 73.2378 52.044132 -37.761192 -36.00979 -22.735151 4.476365 -38.799805 12.079353 20.752542 6.3849483 -0.27278557 -14.3101845 25.56922 19.156746 26.673159 41.02593 3.5784066 8.828007 4.4795556 22.829744 15.255295 18.507734 19.952066 6.898611 -11.942867 -0.85515624 22.19463 40.224483 19.217676 -19.751207 2.187683 -2.0457854 1.9148672 19.432213 3.309537 -8.531309 -6.5913324 -25.777327 -6.5978 20.334312 -23.594732 -7.012843 33.62111 -18.668238 -9.006496 15.46105 -15.495173 37.479225 -55.50465 -15.962379 -34.523476 17.054523 -9.448214 35.655205 1.2828847 11.899782 -8.052277 -8.675591 3.1024106 -0.1771262 44.743263 1.9164668 -49.36232 -20.860989 -4.412987 -7.3190947 5.7102866 -13.7594 30.809845 9.536083 4.040481 -21.479225 -18.960249 13.679851 27.181507 7.696221 -16.165668 21.777134 16.117062 9.137325 16.916626 -47.52846 -27.561829 0.6668742 -12.047207 -30.61849 4.5440726 -11.604102 16.748358 -10.427875 21.637312 1.9156656 45.556046 -19.44347 -5.5520115 -4.2078342 -1.0083094 9.280954 41.75246 58.606895 -16.18298 -24.200987 30.036684 7.7217197 -12.791451 -1.9124227 2.3786855 -0.17382422 45.234154 -12.908752 -14.248939 -5.4879017 44.329563 17.589748 37.209694 -18.30682 62.233566 -10.820023 13.220912 -60.072388 1.0186167 -11.5673685 33.370537 23.7472	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/24:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
71581199	2.3946233 7.483703 3.1858652 -15.032179 2.1294231 -10.933395 -4.631496 10.091377 -9.771631 4.7560477 9.294323 -17.743895 -0.33407846 -4.876861 -3.9247766 -6.583111 -4.9801264 6.574756 -16.900993 -0.17462417 -13.041236 -8.446134 -1.4240122 -23.392221 -4.3116884 14.144388 2.4689102 13.900866 -9.922131 -10.797188 3.5899165 -10.004203 -2.7755582 11.334812 12.551023 11.130697 -10.406385 23.4942 -6.5765686 13.3406725 -4.711905 -16.563553 -1.7412115 -4.0250096 -18.135845 -1.1369005 -4.7830687 7.6235986 -1.3642933 14.4381075 12.421561 6.5263963 10.072626 9.463073 9.161329 -11.759172 5.463816 -0.4131912 0.43157673 -6.350304 -3.899145 -20.358864 6.299138 22.381542 9.04248 1.2314061 0.942788 -1.0690743 2.6035495 -2.9676955 -1.4920347 -0.49683496 -9.258044 9.544951 -5.71868 -0.012111321 -2.6769445 9.495233 2.2582603 4.1360226 -13.643295 -3.5628054 0.34183037 12.618468 5.472986 -3.3628619 8.060731 6.2737393 23.07443 -8.686525 3.320365 9.188274 7.863665 -1.6834483 2.8704197 1.3049282 0.8799034 1.8745888 6.25802 14.248214 9.774556 8.663325 -9.183128 -2.5108154 -12.655543 6.4017525 -0.12665078 6.477581 5.2295 15.137545 -9.304702 6.981173 -14.3819 -2.8880477 3.4924395 -4.0540504 -3.0789914 8.101688 10.17989 18.009336 18.658371 9.150101 -14.486933 0.28775734 5.626875 -23.438519 13.06149 20.686426 1.1876793 8.961264 21.188623 -10.064838 -8.120659 8.363333 11.767043 -6.260652 6.000897 4.7074423 25.755074 -3.1498911 -13.188418 1.1612763 1.7341903 10.290733 20.030243 -27.24971 -8.751776 18.156498 -14.354393 2.2514668 5.4440203 -1.275801 -13.442669 7.2111516 -8.188506 4.8195295 10.414827 17.941233 25.014595 -1.5861845 -16.388351 2.8954997 -10.504218 -14.393282 12.26126 2.8594995 12.376424 13.953836 -7.3975215 12.482727 5.262729 16.977606 -2.3470235 0.32085037 -6.0658727 -2.7746205 24.717016 12.981199 -24.608702 -27.005531 2.2413313 1.7492481 -8.885323 4.8607764 13.21461 8.25496 -2.6181018 1.919379 10.5131035 18.116735 5.611075 21.97158 -6.1678624 -2.703184 -0.5866475 2.159654 1.20136 13.068158 9.020268 1.8811619 -10.652964 -0.8271374 6.869049 7.357457 3.7597485 -14.065835 1.1815522 1.1380552 1.0333854 0.98868096 -4.1422887 -3.128265 7.103775 -14.00003 -1.314817 0.7846181 -13.625563 -1.5445846 14.806233 -6.9663405 -6.0720587 9.048077 -7.8444138 8.1605425 -31.266684 3.242961 -8.798252 2.2291055 -13.8188095 15.536631 -0.57505554 3.4724255 -11.756212 -7.286757 3.6894174 -1.3411822 17.987242 2.0395725 -7.9105315 2.1162906 -2.3174038 -5.193782 6.840366 -4.899296 9.290983 6.9477286 2.8876438 -5.7460485 -7.845294 12.588393 11.423426 -0.7031747 -1.6066865 6.1152706 1.7412449 -6.6490135 10.364319 -12.288845 -11.602987 -4.873072 3.395363 -10.158948 -1.1984707 -5.98202 9.740668 0.82322013 2.0384202 -9.993784 14.551826 -6.9087486 -7.7726116 -8.148053 -0.5890341 3.6165128 4.9066615 18.891249 -6.8495655 -7.0755596 11.616072 -7.0616913 -10.1430855 -0.93296057 -4.268132 -2.5621023 18.188364 6.168283 0.35369396 0.8817607 12.901801 9.931633 15.638032 4.112735 12.643198 -4.0578985 3.6285954 -16.214092 7.5955663 -0.39995337 8.209075 9.580194	N-docosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
12991541	-1.2543312 3.4898129 -2.4990902 -2.0940242 -0.2872449 -4.4928403 -2.253044 2.8734279 -1.9693956 -0.16600502 2.6898634 -5.1411486 1.5773742 5.9817452 1.1422546 -2.4334846 1.5670677 0.12169078 -7.6376796 4.0147 -4.3063703 -2.5560367 -0.6670416 -4.6512494 -0.6460274 -0.26444015 0.020840362 3.5605214 -2.434485 -3.3921316 -1.7643998 -0.7836072 3.4814804 2.8512077 1.0890609 4.0240903 0.9137744 2.639231 0.079320535 2.0867226 -0.64110655 1.1077583 0.07612568 -3.5451186 -2.8926528 -0.1393444 3.3115413 -0.55778414 -0.20551169 2.2446685 3.2905667 -0.058009863 0.33474922 3.2167192 -0.2023319 -1.4667988 -0.94153273 -3.5989501 -3.0873048 -0.58538985 -1.9198749 -0.24876797 1.4596136 3.2112246 -3.0651956 3.1530704 -1.0289563 2.4395828 -0.9186892 1.1738876 1.1566775 2.8898199 -3.2305088 -1.5878704 -1.8518723 -0.89513683 -2.298515 3.5874736 3.3891535 6.49887 -0.2620327 -2.7344928 1.3813497 1.7879415 -1.1008918 -1.1730529 1.4178298 0.27145383 3.2893405 -0.9808544 -1.7425545 -1.8973484 0.02860481 1.3970582 -0.09708528 2.2283812 -0.51713926 -0.03671746 -4.9556713 0.36156115 -0.3421559 -1.8634015 -4.0966372 -2.5699072 1.8937932 -0.55906296 1.8289876 -2.0366576 -0.04498992 -0.0024890788 -0.7270235 -3.548896 -4.4187646 -1.6852925 3.4790804 -3.4250062 4.244607 1.0579212 1.6009605 5.322989 1.0758482 -0.07521448 -5.8049784 -1.240053 4.6333537 -4.385719 4.4285383 3.3043478 0.5686512 0.78252894 6.3593063 0.2853908 -6.1231194 1.8360718 6.4390316 1.4174011 -1.9937202 -2.678841 4.4219003 3.9114654 -2.2612576 -0.71540105 -0.05700183 4.1440926 7.9684505 -5.169233 -1.1542597 1.865527 -4.428959 2.0921242 4.5954375 -1.9417877 -10.723924 1.1420085 -0.8116372 -0.17678614 4.653438 1.5168332 1.4125445 -5.5026727 -1.93665 1.0423663 -2.5001955 -4.385062 2.618298 -3.9913185 7.219205 3.2097194 -1.0717624 -1.2003437 -2.2403164 0.2595318 3.7664907 -1.0167726 1.3057877 -2.5632079 5.9086294 1.223376 -3.6352005 -2.7667615 6.2895336 -1.8106182 -3.921312 -0.9245623 4.779177 -0.22353166 -5.2316346 1.7915447 0.9289443 0.19473416 6.7801404 1.7356825 0.33768165 -3.823377 -3.6767044 0.30951837 1.6944414 -0.9611541 -0.8022362 -2.261189 -1.2427166 -5.689482 1.6156307 1.0406805 -0.13210696 1.3231673 1.9070588 -1.3967814 5.347037 2.14563 0.14116035 5.5188055 0.951791 1.4201707 4.4361186 0.73634 -2.2698479 2.1077156 0.6734241 -1.4884112 -0.6976789 -3.9183388 -4.3647017 -0.61017454 -7.6300507 -0.1349732 2.0972037 -2.4532256 -0.27992088 -1.3187109 0.9886824 6.020431 0.21875723 -2.5775409 -0.73276806 -0.098612346 0.5539876 -0.35907686 1.2967241 -0.29634163 1.8078688 -3.031152 -1.894217 -0.18943018 -0.54460675 -3.0977051 1.5617822 -0.0877838 -2.5478566 2.1000268 2.728436 3.5391157 0.8587209 0.69753146 -3.550236 0.6091666 3.8696177 -4.7877703 1.3376179 -2.9551163 -0.25722426 -3.1681757 -4.18891 2.1195269 -4.027979 1.020033 0.9058578 0.5181872 1.5305185 1.0494899 0.42274624 -0.39513656 1.8801384 5.449671 6.0789227 -3.2504506 1.9163302 3.1201916 -0.5424477 -2.4488506 -5.461939 -4.870401 -3.3823943 4.055607 3.5413945 -3.0640092 2.6290777 0.6983136 4.2224975 -1.4123015 3.1811895 0.311169 5.0065384 -3.2910805 0.10415372 -2.7387505 0.572844 1.1730775 1.3395455 2.3323648	2-methyl-L-tryptophan is an L-tryptophan derivative in which the hydrogen at position 2 on the indole ring is replaced by a methyl group. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan zwitterion.
86290054	-5.801176 10.5630665 -2.2810202 -14.629077 -1.967438 -24.214745 0.3279795 9.596876 -11.136392 11.190436 10.417954 -19.775085 -1.0295131 -2.2147117 0.049319237 -11.277433 2.3827684 -3.6292267 -25.694643 12.146866 -17.882713 -16.640066 -12.305742 -18.822565 -8.204439 11.993472 9.6317835 11.42253 -4.4905605 -22.24902 0.04305795 -6.470665 -0.61838126 20.104576 13.710795 10.2274275 -5.667667 16.105513 1.9485334 16.884851 -6.386873 -3.0580592 -5.537117 -3.7030623 -20.805962 5.622995 1.6830183 4.472952 -8.466627 16.759657 15.74249 1.9883627 6.676748 12.465137 15.754166 -1.4935921 7.6270013 2.352635 -4.083649 -9.224752 -0.33294234 -9.366173 17.84892 13.87891 -15.817641 9.745349 11.077319 4.951642 -1.4440695 -0.39372098 4.313069 12.853947 -22.761883 2.8478062 -10.92839 -4.767913 -12.090847 0.3942141 11.100195 10.900921 -18.942507 -12.212617 -8.091481 14.950767 13.030552 -5.9265304 10.529488 14.580442 18.062075 -0.4019032 -1.4333187 1.4424313 -1.7858114 10.634327 -6.9823713 6.317163 5.1197057 -4.2700477 -2.4733763 5.002263 9.586468 -0.05202537 -16.372402 -8.709056 3.5273907 -5.2447705 -4.667354 5.2268543 -2.2531705 21.16804 -17.191605 -6.08805 -18.735037 -3.0123875 7.798487 -8.099737 3.28435 15.873061 5.2696505 20.309244 11.733095 -1.7880275 -12.898592 -2.1990259 11.387527 -24.352667 29.240313 24.826044 -3.3737476 16.495508 26.603624 0.85073084 -24.800201 22.981878 26.445406 -4.8544416 -0.73058575 -3.1273441 34.426777 4.110628 -11.494317 -4.4518456 7.4477243 13.948302 25.948805 -25.161709 -6.6397357 18.074419 -18.87184 0.54971194 8.50705 -4.475094 -18.475872 9.802958 -3.4097857 -5.010016 23.974916 10.770606 22.995832 -12.024153 -23.371618 -0.027392134 -19.458897 -13.2470665 8.031706 -14.869417 33.964905 16.844688 -14.266571 3.5451846 0.2786899 12.628337 10.766336 5.8046217 -0.7046583 -11.439502 32.4537 26.275038 -27.190157 -21.201777 11.328634 -4.5256433 -16.925398 7.4843917 13.777864 2.102868 -8.841009 7.825309 7.479759 7.7337255 23.629057 16.59161 6.255546 -5.7308836 -2.880661 5.3376427 11.789113 7.466879 2.8378818 -0.3178418 -5.251739 -12.85281 6.7381983 12.653547 1.6164892 -8.027661 13.277461 4.5878572 7.4356136 10.697252 5.864094 9.428776 9.251261 -0.91100514 11.621687 10.719322 -18.087599 4.89951 9.928821 -2.4380705 0.75474435 0.19038722 -11.658302 9.822964 -26.476233 -2.392759 -5.560233 6.349528 -10.966104 7.9091682 3.717296 8.134119 -18.104164 -5.180225 5.80178 8.067021 7.9447107 -1.8715614 -6.782348 -0.8662914 6.865217 0.29205757 -5.525501 -5.4536796 4.1761537 -7.314282 3.4072025 -3.9821012 -15.015639 7.0470853 21.185509 7.8940725 0.76966 16.877266 -6.206968 0.8594214 15.579691 -12.596553 1.2522237 -2.541577 3.5759974 -15.295502 -3.0541084 0.3111632 3.5328956 4.728675 13.488423 8.281883 18.904787 -5.6354876 -6.0944095 0.79820144 7.705225 9.609909 22.20307 2.4755235 -7.140889 -2.1698136 -2.121108 -4.182445 -15.14054 -0.7611708 -3.4861255 2.5188055 18.158915 -3.353146 2.5316296 2.28235 10.781202 2.7770276 21.488997 -8.672759 18.386864 -10.833438 -3.485241 -24.229748 4.7028675 5.359459 20.953226 5.663723	Albomycin epsilon is an iron(III) hydroxamate in which desferrialbomycin epsilon(3-) is complexed to iron(III). It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.
9547450	9.548736 9.735288 -2.2191207 -1.9167643 -7.305207 -6.2661376 -6.4498854 1.4140072 -2.6183674 12.616742 7.4938226 -7.659339 -0.08396458 15.042847 2.1565971 0.19708811 14.687203 -1.6367288 -11.225958 5.555251 -9.609759 -7.4471707 -7.244027 -7.2261596 -11.083774 1.316798 4.605078 19.386639 -1.9100778 -4.407099 1.117294 1.3380985 -2.485705 8.5107765 14.657595 0.09905511 1.4974842 2.267401 -6.286567 1.3420559 -4.684602 -1.9153001 11.043941 -1.335212 -4.7683835 -3.4551547 4.1414137 -1.5642564 -1.4425267 5.3751984 8.203352 -1.0930537 6.4409294 0.7271918 2.4142423 7.2645903 0.7518672 5.5498066 0.36253616 -2.3893561 6.903578 -9.588065 -2.5717967 12.78995 -0.4644977 -1.9513848 4.0544777 3.9151504 2.4988222 -5.544336 -0.9116331 4.3356066 -7.2857304 -0.21128322 4.0074887 -3.6055794 -5.200613 13.455721 7.2608585 4.3314447 -4.1346173 -0.5311334 0.9971262 10.401226 3.5373805 -7.1195154 4.1925025 -4.7342033 17.228756 -7.2460036 3.2339575 -2.708817 -1.915583 2.0591187 -4.027585 5.7460694 -0.69633704 2.445869 -4.052595 0.86984086 4.3126984 -7.4679365 -8.920073 0.55674446 5.7845535 4.846198 -9.285223 0.79677045 -1.6488937 8.454257 -9.309751 1.0691094 -0.8628503 -4.4841857 3.8448522 -6.3607635 -4.589717 -0.42732343 8.75281 10.251542 3.9220965 2.8185167 -3.4624858 -2.400598 5.325227 -11.86376 11.312153 5.9501543 -5.151185 9.654886 5.786623 -1.1380914 -12.294557 1.9430245 10.8909235 -0.24332957 4.3312535 4.826107 9.534093 7.438507 -8.647827 -1.1315663 2.967245 8.317734 6.2064023 -7.5571837 -8.227598 8.588833 -7.116283 0.035113305 -3.292041 -5.2340307 -11.88689 7.509903 4.2554646 -4.714541 3.1161613 7.3754644 8.346233 -4.859286 -5.5910645 4.799597 -6.5436597 -6.5678434 -9.360845 0.04829614 11.790454 4.6328797 -2.7835572 -2.8399043 -2.5820503 8.368756 1.1269605 1.2959728 -1.981792 -3.0651815 2.5247056 9.977106 -3.1660151 3.2216313 1.3012824 3.2694197 -7.316893 -1.0886469 4.8389926 -1.7198049 -3.8928695 -0.94189 3.763009 4.1945105 7.7598543 8.793974 5.9220085 -5.9125986 2.7327852 6.858896 7.066696 -2.1447685 3.8602726 6.6706624 5.628745 -1.1042761 6.38518 6.2140875 2.539944 2.9628065 1.528309 -6.164982 4.3888 2.846078 4.867396 0.08278017 -3.1246297 -4.2086983 1.4158075 3.6149848 0.9533748 -5.9142866 1.7952119 -0.08054274 5.0770974 -4.6855345 -2.1804042 1.8214332 -6.5637884 -7.9973197 -6.2817516 0.016034156 -0.6157572 6.2487717 2.068914 0.6214124 7.8309994 -0.3095792 3.3573337 1.0670774 5.383782 -0.28395075 -1.9180603 -11.7695 -6.3527756 -3.6877217 -3.6985528 -1.3040063 -2.4967263 4.6219797 -0.8912327 2.2307458 -4.178999 -2.7871978 5.6181293 7.117166 -0.3776626 5.157643 -0.019334286 5.305508 6.876163 -6.1296134 -2.764951 1.6841651 -5.515224 2.200346 -5.9454665 -2.5689564 -7.794089 -1.764333 5.8069596 -2.2118824 7.411525 1.6074569 -2.2472577 -3.443087 -4.2641253 7.957567 5.802991 -0.39160386 -2.65527 1.1845669 -0.9690559 -7.915408 -14.728781 -1.1872103 -4.665636 0.27183452 3.2181163 -7.546925 -11.852372 -3.789169 11.470814 6.785965 2.5796084 -0.14308108 14.147777 0.07935619 -3.217099 -13.862699 2.9542267 0.075739324 1.2110285 5.4214654	1alpha,23(S),25-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.
5311281	-0.44176856 8.723776 -4.232582 0.87393826 -3.1446116 -9.109731 -9.942458 0.76709574 0.06310272 10.4822855 0.40054792 -3.5808816 -1.5459507 14.055782 4.875696 0.7481194 9.5832615 0.2088167 -13.864855 6.145676 -8.351803 -12.268125 -8.789433 -2.7931736 -5.356156 2.3029366 -1.2863892 11.786922 1.1674283 -7.0512357 -0.49017113 -3.4543672 1.6401584 6.81073 10.358978 -0.3783656 0.5524086 4.6026 -4.985494 -1.4849606 -5.199563 3.9849355 11.795659 -4.800813 -2.8515892 -9.291402 3.8249688 -0.39155233 -1.9619421 7.9639072 11.321622 -4.056814 9.584162 0.2617379 1.7950089 3.9924462 -3.4797223 1.1222494 -4.0022764 0.52799445 6.5387964 -3.8875482 -3.9253001 10.04922 -1.9112885 0.14709435 1.8950627 7.446412 2.0702596 -3.766213 -4.553726 7.3332815 -8.09573 -1.5971105 3.451172 -6.0429726 -4.1952243 12.573233 4.6103578 8.191964 -1.2898622 -3.2692597 4.908709 6.763144 0.93570256 -7.118781 9.003944 -6.7358284 13.323163 -4.796713 1.4643397 -2.7214768 -1.078627 1.8155136 -4.6304765 4.605412 -1.2701217 2.5320528 -7.0793514 -5.301806 -0.13979763 -8.36774 -12.3416605 -1.6452593 14.014403 3.4355137 0.6376293 -7.897424 -2.8940158 6.0327115 -6.313303 -4.1433663 -1.4549959 -2.0214992 12.288916 -8.187545 3.6820974 -1.1475354 8.3482065 6.653367 2.6050725 -0.213598 -9.972234 -3.6430023 13.229443 -15.416212 13.810821 4.341275 -3.3290992 9.358318 8.1753 3.2992568 -12.841264 7.026819 17.07271 5.6237764 3.3734388 -0.80821884 5.6483593 11.191055 -2.181743 -1.1209178 0.04658826 6.6067953 10.879678 -4.119101 -4.499407 6.178788 -11.514839 1.3102015 4.85512 -4.43822 -18.08787 4.220124 0.47586572 -3.2171595 11.9250145 3.21683 6.277524 -9.887932 -5.9814963 2.6197069 -8.25231 -4.669301 -1.127622 -3.3311474 16.711155 5.981113 -10.06275 -6.858195 -1.5265901 5.856156 6.714657 -1.2668515 0.7954595 -7.6700296 1.7523792 5.578658 -4.163947 4.8588343 2.1841793 3.375797 -9.120283 -3.7354658 7.4332533 -5.980065 -9.106254 4.0485544 2.4065163 0.51772785 11.448148 3.6908233 1.4543483 -2.510354 -2.4201303 0.8834985 9.043363 1.1590338 1.1443541 4.9783034 2.5510228 -10.890355 5.507803 10.576309 2.5603526 3.095364 3.9813414 -5.7247095 4.3756647 6.0330267 2.3969276 6.074611 0.8264268 -5.6047144 4.5533047 2.6265113 -3.394921 -0.67824495 -1.9227749 -6.0481253 6.1074905 -13.276817 -3.7807863 -0.82693404 -7.220488 -8.279745 -1.1894708 -2.1322873 0.7192694 -0.51573634 1.585755 5.322268 8.165276 -1.9293289 -1.8600533 0.91456926 4.291335 0.054379523 -1.9696087 -7.877179 -4.5804043 -5.723391 -7.820525 2.2172298 -2.5418904 -5.585926 1.3558726 -0.12390748 -6.9431524 -6.217782 7.046506 6.7948046 -2.504941 5.1858015 1.0728064 6.9952164 8.878403 -9.633844 -1.3116131 -1.5634243 -9.40484 -0.011057699 -10.00604 -0.75405973 -11.548313 -5.0196896 1.5676796 -2.8388042 4.620725 5.1238875 1.043608 -2.9066544 -4.743346 7.393758 10.519997 -5.435818 2.1028788 4.0769186 -1.1967459 -4.729163 -13.3071995 -8.68007 -5.1457543 7.7707286 5.051145 -9.010879 -7.467742 -1.1228225 9.434037 4.1688747 -1.7238454 -3.0133924 16.393932 0.36877793 -1.6542635 -12.357099 6.893728 -5.547583 -0.99061424 8.8602295	Cytochalasin B is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has a role as a metabolite, a platelet aggregation inhibitor and a mycotoxin. It is a cytochalasin, an organic heterotricyclic compound, a lactam and a lactone.
129626740	8.288733 6.947078 -0.059102215 -4.976838 -1.9128251 -4.4695706 -2.841041 5.9290304 2.3554008 8.841472 11.225065 -5.4708533 -0.13657707 10.009481 3.971505 -5.0822186 8.601445 -0.7809415 -10.760174 3.2652848 -6.6183105 -12.177045 -9.35364 -1.8332961 -9.514627 2.0071151 -0.8316633 14.267324 -4.210232 -7.7717595 -1.0472646 1.1705811 -1.0187064 4.836602 11.9151945 2.5251014 1.374605 7.2002616 -4.813521 -0.72069895 -5.3613667 2.0003662 7.879342 -7.4227257 -5.3042736 1.0523548 4.8040085 -2.5159523 -2.42776 1.1980573 11.214618 -6.889969 7.8766136 3.1370704 6.9229865 2.6896677 -1.4788568 1.4054217 -5.4517307 -2.7331939 8.242811 -6.976 -0.24775048 11.253611 -2.004524 -0.095155194 2.6103077 0.60216093 6.1387897 -2.8973825 -2.09445 3.536114 -11.665479 0.20921105 1.8410761 -2.1040077 -5.4067063 6.8172646 4.310167 2.1610923 -3.981505 -3.2157364 -1.2346307 3.1957629 0.28259662 -2.933711 7.5904474 -1.8493233 11.590761 -3.3634856 0.29056862 1.4154592 1.3777018 0.58088356 -4.472354 5.2265873 6.1813254 1.393487 1.1226497 -0.87394434 5.155863 -5.1959424 -7.5652885 -1.3525879 -1.2686918 2.2717407 -3.2360044 -9.644955 1.5709788 10.095344 -9.748674 2.0382411 -2.4819965 -0.28682184 7.7643147 -1.7008446 -1.3156457 -4.213578 6.283357 7.885963 8.563429 1.8083576 -6.2223854 1.0213268 7.18741 -15.41361 12.107692 6.2631016 -0.43726102 11.221074 4.7782264 0.6199746 -11.425649 4.617496 10.825424 3.1774857 7.3171067 3.1858945 13.911266 8.870568 -4.0773053 -0.37037137 -3.060824 5.625877 5.2844954 -13.777379 -2.5156171 9.920163 -9.096223 1.5963949 -1.7294014 0.24753156 -12.663096 0.8612962 4.2747507 -0.32165334 7.076357 11.086746 10.440296 -5.4396877 -6.779385 4.2643113 -8.418573 -5.54872 -3.4636452 -2.8991368 7.5031247 4.2065835 -9.497898 -1.1646781 5.4438205 9.793006 0.26861504 -0.112706125 -5.1675096 -5.6789317 5.373022 7.2462187 2.5084674 -1.3478879 -2.9920032 4.871092 -7.1914144 -2.4897285 4.2557044 -0.5470397 -3.9965658 2.3967292 1.2459714 1.5380275 5.515686 11.119425 3.8842087 -4.1895256 -0.47928274 -0.7606302 6.7053056 -2.81042 -2.3212783 3.0178235 -3.505392 -2.3564658 7.5776105 11.04697 2.4879754 4.39736 3.0984614 -0.009076998 5.3187647 8.226768 -2.0099697 -0.39767712 -3.5560684 -5.96511 -0.0015938655 -0.5481578 1.3790449 0.0696605 7.030154 2.0239866 1.6533995 -1.6370103 -5.7297544 1.8812643 -3.770513 -6.8527036 -1.9539065 0.73207545 0.47108805 2.2524674 -1.5581565 3.7217903 1.8640021 -6.3994975 2.8730705 0.96540105 6.871336 -4.2788587 -1.4205087 -8.282172 -0.6156225 2.2409952 -2.6456516 -3.1503747 -0.113345265 -0.7116657 -0.31602803 4.716045 -1.0406072 -2.5425742 1.7842703 1.3542824 0.78123844 0.02492088 0.8020005 5.7091923 4.51919 -6.402728 0.4512338 -1.8085519 -4.626173 -1.1404691 -4.0318213 -2.4374259 0.26770735 -2.3449922 1.0255461 -1.0627056 4.1811204 -3.7560627 -1.4546407 1.3509287 3.5220041 2.1634836 7.1806054 1.1950772 -0.923195 -4.0479836 -0.1594753 -1.1469667 -5.1911693 -3.172699 -6.470417 -0.17679766 3.0593863 -6.972083 -5.5055857 -2.293771 7.460331 3.12464 6.7990294 1.1889553 9.563397 0.89836717 -1.4251993 -10.242084 -2.0230606 2.8092625 2.7718997 7.3182297	(-)-kolavenyl diphosphate(3-) is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-kolavenyl diphosphate. It is an enantiomer of a (+)-kolavenyl diphosphate(3-).
123715	-1.2524152 3.4952514 -0.97813475 -6.692096 2.2275093 -7.835493 -2.4722393 4.9993973 -4.579962 2.0654352 4.2562814 -6.271595 2.4150276 -0.9981259 0.8041909 -4.0187507 0.506671 0.39191934 -8.624418 5.06741 -6.4472322 -6.52782 -2.3419173 -8.868888 0.10301116 2.8775914 3.8173604 3.8443508 -4.2480063 -6.2843323 -1.006417 -3.030167 2.466527 4.611515 0.3374831 5.201665 1.3551399 5.6094007 0.84389985 6.6404366 -4.2816615 0.39685044 0.5000551 -2.0669098 -6.5858064 -0.814734 2.880168 -0.13704196 -2.6106434 5.4316278 5.579003 2.9944744 1.4876881 4.3126993 1.7430072 -1.0754995 1.2550528 -1.4768466 -1.5642071 -2.3801026 -1.736015 -2.0167665 4.1965437 2.4815521 -2.8789334 2.5543365 2.100108 0.69109845 -0.88567406 2.8944845 1.8082786 4.030009 -4.161049 2.1419978 -3.0346382 -1.56976 -3.8524773 1.3735421 2.5568423 5.285908 -3.7880301 -5.85101 -1.6552501 2.5828183 2.8925076 -2.8835094 0.01637391 2.2280216 5.1444135 -1.4569533 -0.8260238 -1.9343944 -0.6080659 4.028674 0.75907964 0.34702763 1.3383391 -1.6542835 -5.3758316 0.6512411 1.9708344 0.4248094 -5.230731 -3.6002626 2.0647264 -1.3216262 -1.7146432 -2.411119 0.15157562 3.0045164 -4.8329906 -3.6074746 -5.1309147 -0.39344645 3.79431 -3.2079344 3.9117694 2.5356755 0.15332514 5.5779824 1.9843509 -1.144384 -5.2076335 -1.2232894 4.942912 -5.803379 5.294943 7.589961 -0.4854224 2.23273 7.4372053 1.4959363 -4.9025264 3.2273095 6.548943 0.011451319 -2.481753 -2.050217 9.426974 1.3342451 -0.61254877 -1.8532937 1.7654662 5.7966046 9.324604 -9.209131 -1.4693667 4.00766 -6.448714 1.3516399 6.804824 -3.1029127 -6.4513636 1.9964899 -2.47661 1.2341411 7.164122 3.7421622 3.8559575 -4.8794827 -6.8338423 -0.50104165 -3.0212164 -4.8563156 4.545235 -5.8128734 10.714341 3.328128 -4.3612394 -1.5684314 -2.1462812 1.8244767 4.9964614 0.23889065 1.2443885 -2.6898186 9.201746 4.1380906 -8.202889 -5.782815 7.5294933 -2.061421 -6.424325 1.4472538 5.9965887 3.0200176 -4.1871085 0.2820183 0.84526145 3.3867693 7.4282665 2.6065884 1.0574135 -3.4393911 -4.7653375 0.8214646 3.6232214 2.6038923 0.90839505 -2.9654675 -4.173376 -6.404289 1.7231798 3.3617716 -1.0860106 -1.6436371 2.7844203 1.6785309 5.336087 3.8343904 0.93554616 3.852125 1.3292106 -0.8327069 3.8760397 2.2577407 -6.8296814 0.27988395 2.163699 -1.3222497 0.6052799 0.36780253 -5.696368 1.8534911 -7.4477625 1.3870296 1.3253851 1.8446083 -4.936322 0.7469879 -0.01905509 5.356109 -4.649228 -4.2991304 0.055429954 1.9171027 1.5455065 0.24319953 0.25299835 -0.2065846 3.125776 -1.031598 -1.6635613 0.15862349 1.4057399 -4.476696 0.46608645 -1.3687259 -4.268353 2.7309587 6.243176 4.7257676 -0.3786 1.5233657 -4.8063717 -0.28059462 6.6140966 -4.413651 0.95686007 -3.8037653 0.52414554 -6.717302 -2.8536854 1.2642821 -2.285132 -0.3394846 2.2349477 3.1708672 4.3495874 -0.8152416 -1.5600215 0.8010315 3.0725982 6.4634404 8.132965 -3.5495994 -0.747145 2.0877664 -1.672226 -0.37245917 -6.2441897 -3.0647798 -1.2088138 3.5383687 6.1077414 -2.1941977 2.7861378 1.3839254 5.623075 -2.39538 8.214481 -2.1037366 6.147832 -1.4760745 -0.70670664 -6.788274 2.901668 0.41972685 4.2497187 4.252782	Tyr-Gly-Gly is a tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has a role as a metabolite.
143083	1.466498 2.0124326 0.42717323 -0.19456474 -0.13262573 -0.3320855 -4.3731985 -0.047645345 -2.6940043 2.7951958 2.4364676 -3.1738849 1.9708301 -0.38449907 -1.281059 -2.4452243 0.77659315 1.1678112 -5.3706155 0.7626628 -0.5061301 0.13735819 0.013315219 -4.0619564 -1.5334194 1.0533137 -0.8672872 3.29948 -2.9430754 -4.5177846 0.4865091 -1.9904716 -3.01039 3.3890176 3.3040533 0.68679386 -1.5197245 4.3905745 0.20927428 0.7933364 -1.0590372 -2.646375 -0.10284984 -1.0536411 -3.8975875 -0.4896589 -0.30291095 0.61765784 -0.0583923 1.3919615 2.8271582 1.5995356 1.7712576 2.9310024 -1.0132301 -1.3769828 2.479905 -0.16969445 -0.5922429 -2.6133237 -1.3026592 -5.182596 1.2424893 6.425911 2.7404232 -0.043735497 0.9765855 -2.0811787 -0.0059409747 1.1377542 0.68817484 0.6618557 -2.9467795 0.78855985 -2.0771823 1.2075711 -0.15123056 2.1330376 1.5723256 2.2094612 -0.5157528 1.1085908 0.17869842 5.882965 -0.7356098 -1.6318073 2.0383868 0.8570931 5.2223606 -1.5389131 0.4572667 0.12834351 -0.36718836 -1.1184267 0.13884085 1.5548369 0.12830988 -0.57418853 1.4714403 2.3601747 2.1278062 1.4125683 -1.477433 0.23878147 -2.7556317 2.0690517 0.9626722 1.3924556 -1.7234094 3.846013 -1.7276663 -0.5018876 -3.7267795 -3.1188283 0.28643614 1.816493 -1.6349328 2.8550684 1.6751407 2.4909706 3.5911493 -0.45023772 -0.92372555 -0.12748167 2.0024552 -3.1870902 3.5220315 3.1498868 0.48263013 2.4838989 4.1767826 -2.9711246 -1.9610275 1.2085981 2.25847 -1.6326456 0.3794993 1.1254065 3.7661285 0.38661426 -2.367393 0.21607874 1.0980362 0.5340967 2.9357753 -3.680702 -2.5379324 2.9168828 -2.2980957 1.0486408 -0.538433 -1.538023 -2.7053173 1.6852776 0.023934938 0.2306599 -0.05727938 4.3515067 3.5573442 0.5749483 -2.321248 0.70299464 -1.2051867 -1.8279359 2.3186495 -0.4297659 2.9234881 2.4114447 -0.94877803 1.5575843 0.09626201 4.342171 0.16312301 -0.8759987 -0.48490274 0.0368233 5.211059 1.3842576 -3.950125 -4.7920027 -0.19993101 1.3856697 -1.1872337 -0.05188635 2.9113762 1.6300143 -2.618616 0.92875576 2.200079 2.4702742 2.060351 4.338435 -2.0750773 -0.14467338 1.1665081 0.30542383 1.2396611 2.1992466 2.7136202 -0.107015766 0.5754273 -0.6118438 1.128804 0.66352475 1.0103246 -1.368687 -0.581159 -1.3325744 0.70494455 -0.054289296 -0.99808234 1.5204103 2.489265 -1.8188357 1.3345897 1.4724131 -1.5265445 -0.35950115 2.546264 -1.0085334 -0.63507986 1.2183301 -0.42183527 1.5955265 -6.155432 1.2244196 -2.232727 -0.18195212 -1.6512984 2.0988257 0.41696787 2.0317342 -0.50646174 -2.4617472 1.8742063 0.74393773 3.7049563 -0.1995348 -2.8888862 -1.4407468 0.7487558 -0.81654334 2.7020802 -1.0867099 1.2596505 0.52364564 1.2680583 -1.5611271 -2.6241949 1.8900336 1.7523454 0.66415346 0.97471714 1.2481267 0.7681062 -1.6213315 3.1721358 -1.4053998 -1.7193735 -1.9739207 1.9170519 -0.7105814 -1.6091374 -3.1173735 2.9170165 0.07470544 2.2550168 -1.1299231 3.7572994 -1.3688143 0.6052287 -2.1662154 -0.14242522 2.7649465 2.914006 1.787308 -0.7484462 1.8330748 2.410424 -1.7711594 -2.3472304 -1.2885065 -1.6690781 0.58401674 3.7050483 2.298948 0.18249518 -1.636901 2.0459797 1.2422734 3.256979 2.676914 4.285386 -2.2040284 1.3300214 -4.264681 -0.15727529 1.8814552 1.0775617 2.494074	5-nonyn-3-ol is an acetylenic compound that is 5-nonyne carrying a hydroxy substituent at position 3. It is a secondary alcohol and an acetylenic compound.
70680263	4.802103 4.3534307 -3.6523068 -2.8008287 -3.2087317 -1.4987346 -6.327097 1.6427851 1.4196558 4.578517 5.5526166 -5.047246 -0.42630962 11.514351 3.3230987 -1.2375422 7.85318 -1.4530969 -7.099313 3.8154497 -2.1330352 -6.963072 -4.736757 -0.2347482 -2.8043988 0.4709976 -0.1446735 8.986443 -1.4396622 -5.0550776 0.9916606 0.9050155 1.147369 4.285586 5.1384254 1.9142884 0.035790987 2.7608109 -3.5104437 -0.9183856 -0.713089 3.2469692 7.1567116 -4.194434 1.006444 -2.7575088 3.4283233 -2.8262477 -0.10066436 3.978445 4.28519 -3.8984241 2.7055864 2.125715 0.31128085 3.3952034 -1.2559624 -1.0200406 -1.3406631 0.720935 2.8216982 -3.0257404 -3.3477223 4.090135 -2.7953904 -0.83112204 0.64104927 4.4180675 0.45630288 0.2731145 -0.84213376 0.42838803 -3.0647798 -2.8376317 1.6093822 -2.6496313 -2.857013 7.929375 5.386532 5.4110355 -0.88375306 -2.0815313 1.8849446 3.518365 0.86895823 -1.3414931 1.191446 -3.6274452 7.8216963 -4.742421 -0.2787986 -0.9010375 -1.2028124 1.0752932 -0.7426741 3.5857294 -0.14878796 2.8519745 -3.2756395 -0.7032217 -1.9602183 -9.563979 -5.4166126 -0.73452485 5.2607102 1.8515869 -1.2909147 -6.4241996 -0.14013347 0.79573417 -3.9853034 1.8306543 -1.2193308 -1.1297498 5.3728848 -3.4481857 1.3331736 -1.6363536 2.8979692 6.0642385 3.1800342 0.6539728 -2.249477 -2.3206782 6.148837 -7.3200727 6.068448 0.92865753 -1.6325898 4.857623 3.54346 1.9287142 -6.0649376 1.840398 7.3407993 2.9812343 1.8030573 0.7533114 3.6191368 8.607455 -2.9055164 -1.5637404 -2.7699988 3.1079 3.3737128 -4.9474387 -2.0872462 2.5294874 -4.632033 -0.3372847 -0.15150501 -1.6428583 -8.557675 1.8494371 1.0375047 -2.3240683 3.8559926 2.445815 1.2000401 -4.9359155 -2.2839613 1.7200557 -3.7000642 -3.055785 -0.96870804 -1.0220815 4.6581063 2.8824828 -2.473995 -2.6157963 0.15532553 2.7240705 2.3185058 -0.5853559 -1.677789 -1.5916303 0.89205766 4.7066665 -0.06624049 2.966064 0.57028794 1.5987935 -5.034045 -1.9909861 1.8140253 -1.2135562 -4.0435963 3.282501 -0.07487148 1.0328809 3.1913953 1.9373899 1.449844 -1.8408343 -1.586113 -1.0739957 3.0613804 -2.5033195 -0.47264078 0.89796215 0.3283137 -4.1620946 2.205517 5.3370442 0.82003933 3.1142054 1.7217304 -2.3264656 2.593145 3.1900814 0.065146245 2.399017 -1.1028744 -1.5484489 1.9520406 1.0570669 0.53510785 1.0884731 -1.0273812 -0.7699983 2.38481 -4.5287585 -3.5768528 -1.2702082 -1.4373261 -4.752398 3.5002475 -2.0191786 1.3701175 -1.1901937 1.487906 2.8028698 4.263551 -3.4170353 -0.24323906 0.9272883 -0.4394226 0.88926387 0.55772173 -4.959951 -1.2771114 -3.3409452 -4.8916426 0.48335832 -2.7073133 -1.8289088 1.6663716 3.5301104 -1.788844 -2.456661 0.19630162 3.4997268 0.7990899 -0.87677544 -0.8058084 2.896323 3.3335192 -3.01273 2.296453 -3.4149714 -3.2411778 -0.2142782 -4.1479917 1.997707 -5.687674 -1.3967183 0.3751956 -0.7594443 -0.30305925 1.7887716 1.3203387 -0.8527057 -1.157277 6.700489 3.79599 -3.790301 1.0182087 3.5815046 -0.06652081 -2.4017875 -8.767828 -2.4043767 -2.2852933 3.6162732 1.664662 -5.270333 -3.2709682 1.5445688 6.4865913 2.61102 0.73297673 0.8593303 7.628745 0.28736103 -1.9488475 -7.1813564 1.913521 -1.1319818 -0.76332366 5.297745	CJ-01 is a sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has a role as a metabolite, an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agent. It is a sesquiterpenoid, an enone, a cyclic ether, an organic heterotricyclic compound, an aromatic ketone and a cyclic terpene ketone.
6439225	-0.8342091 2.561687 -1.3949742 -7.1596904 -3.1342742 -4.3675575 -2.905344 2.0977547 -3.3940194 5.848761 6.2785525 -5.7554913 5.3109484 2.3233876 2.124473 -5.435435 2.1349802 -0.78801167 -11.146447 -1.5513995 -0.01526612 -4.40854 -4.3188896 -8.492444 -3.2516916 -0.6614912 2.2751226 12.253487 -4.1266747 -6.2979193 -1.2175633 -1.2032051 1.4568315 3.8120322 7.51933 4.0640597 -2.910435 5.2924476 2.6292067 1.1950363 4.6085024 -1.8283093 -0.06852338 -4.050649 -6.94346 0.50090665 -0.22130609 0.95679796 -1.1584651 5.241747 6.8011765 -3.0282264 5.3882284 7.103961 4.793257 -2.1033988 -0.8333249 -3.0237122 -1.0122602 -5.7184095 0.76112044 -6.2877245 1.7602403 11.089018 -5.453431 3.924737 2.3928878 -1.1754729 3.9999983 1.6714486 3.545535 4.1758475 -9.170928 1.2129853 -3.8337705 0.62150884 -6.3677998 2.6937013 1.6064339 -0.94912183 -7.2728534 0.28629965 -2.2855678 4.6837807 3.2613719 -1.3185188 -0.066393554 -1.5059438 4.9979086 -1.1195056 -2.4446912 3.5972197 6.2688336 3.2905035 -0.6022905 -0.6409056 4.156287 -0.7089343 2.2193322 -1.3274626 3.4180956 0.13917893 -4.748058 -3.276632 -3.742469 2.8020933 0.111347206 -2.1114354 2.480557 4.1738944 -2.3597057 -0.09949534 -10.381508 -1.1119937 -3.026455 -3.2055092 -1.9408687 3.0461721 4.8574777 8.330501 5.480197 1.624937 4.992131 2.140356 2.0913315 -11.694958 9.338314 6.1644635 -1.3287107 5.471023 6.632689 -0.8213897 -7.501549 7.0661235 6.8400865 -1.733531 -2.490469 3.970606 14.838622 7.189737 -5.228672 0.44817033 -1.3837497 6.0340548 7.5298605 -17.280851 -2.8278902 4.254034 -10.653461 2.3579361 -3.455791 0.020213744 -11.7217865 6.351196 2.8884838 -0.69184935 3.8699467 9.452133 11.855652 -6.2461786 -12.366373 2.8610198 -1.3447837 -8.093074 2.1353254 -2.9396987 4.921423 9.74918 -6.3420463 2.2242346 2.062059 7.9630623 -0.566716 3.579798 -3.8346834 -3.2858264 11.970383 7.7465043 -5.5088468 -7.0706196 1.75775 -0.16302618 -6.409726 -0.89544296 7.201325 3.4128919 -6.524476 0.02051624 2.2732875 2.5314531 2.342024 9.831284 3.5213206 -5.1874185 -0.110367924 1.1609373 5.559589 0.7186396 3.553637 2.5369387 -2.3855207 -0.4619829 3.7068746 4.9833484 -1.0164509 -2.1877182 3.3258207 -2.7053723 3.5399225 0.6743845 -4.6949925 2.6314278 0.65396965 -6.687614 3.6939342 0.7213095 0.072792105 0.020824581 6.4824295 -0.23004778 -0.0070387423 7.5483785 -5.2950325 4.418501 -12.735711 4.9202332 -3.2098072 1.862852 -2.8330538 3.5596395 2.2792656 4.478122 -4.947185 -6.6844006 3.2310488 2.616711 3.0549314 -4.2598605 -3.93915 -6.300191 0.5047941 3.361469 1.0903791 -3.9374175 -2.5759943 1.1085672 0.2441625 -1.6223178 -4.895623 5.637423 3.1873925 0.1549193 0.29303336 0.71370906 1.0901903 -1.3681517 5.1148863 -6.539232 -1.6011677 -1.5567069 -1.4062464 -8.955224 -4.6109447 -0.4108233 2.0125062 5.316697 5.0089746 4.146217 5.9371424 -1.8131089 -4.6068583 -3.095532 5.0535736 5.4853168 2.6257665 3.286963 0.13659042 1.518139 3.3423383 -1.7473761 -10.726919 6.0327787 -5.9154944 0.19967085 6.455543 -0.6787561 0.53981745 -0.27135786 8.803005 4.470942 10.155972 3.1011271 5.3674474 0.12945944 -0.457071 -7.0004573 1.8041761 3.2523627 2.890943 2.7091105	S-[(2E,6E)-farnesyl]-L-cysteine methyl ester is an alpha-amino acid ester that is the methyl ester of S-[(2E,6E)-farnesyl]-L-cysteine. It is a L-cysteine derivative and an alpha-amino acid ester. It derives from a S-[(2E,6E)-farnesyl]-L-cysteine.
25203330	0.9158596 2.793145 0.6403438 -3.969459 0.38612607 -4.0317926 -1.9421583 2.1449354 -3.1699526 3.6792095 5.572821 -4.8247848 -0.081805915 -1.785449 0.42930707 -4.1556916 -2.570952 -1.1058607 -4.276923 1.2683778 -5.793273 -4.868109 -3.3510392 -4.5214386 -1.4196956 3.2312891 1.0192351 1.8554708 -0.72039795 -5.763391 -0.798547 -3.685695 -0.69292605 3.756462 3.7785416 1.7442036 -2.2449224 4.5402102 1.2796792 4.367597 -3.238882 -4.0912337 -0.98522264 -1.0920293 -3.2235565 2.1678388 1.7511327 -0.18064448 -2.4895606 2.7361975 5.8877172 -0.5049313 3.5270002 2.6486712 3.200734 -0.5437988 2.8243818 -0.9900317 -2.5566792 -0.99516857 2.0167606 -2.4948401 2.1178632 1.798077 -1.867299 2.2948537 2.86188 0.05182625 -0.848523 0.056970574 0.57440877 0.8332836 -4.2997384 -0.19038361 -2.8615234 -0.8941618 -1.8512884 -0.26347172 1.6758882 2.3544207 -3.03498 -2.8227406 -2.7298076 3.0298133 3.21291 -2.6596758 0.9962042 2.3929026 1.4687692 1.851447 -0.72096986 1.4072392 -0.37475678 0.43823048 -2.4193058 0.9138597 0.81956965 -0.8977246 -0.69101906 1.0476012 2.1399035 0.1857073 -1.9793322 -1.115978 -1.3043504 -0.24221507 0.6732819 -1.1334438 0.49740362 2.8920813 -4.193815 -0.714587 -3.5469835 0.5846759 3.110502 -0.5113028 0.35276088 0.7469816 1.9177355 3.695977 4.432682 -1.0503685 -2.5607898 -0.58719265 1.0403506 -5.4835544 4.7843895 5.5520415 -0.31321117 1.6648299 4.5588923 -1.9894717 -3.4723082 2.424616 1.1436443 0.65402627 0.62507117 -1.6896211 6.731456 -0.4694209 -0.71548325 -1.2700781 1.5712991 4.1979795 5.487668 -3.6966639 0.3048469 4.382975 -3.1915789 0.4071329 0.8593739 -0.37116 -3.9226418 0.29368347 -0.383074 -0.8888476 3.5276089 2.1528466 2.6736348 -0.63384765 -3.6988277 0.9654795 -1.8065343 -3.3003182 3.4910927 -4.1891747 4.357414 3.757312 -4.20948 2.0213294 0.5083384 3.9643207 0.41938424 -0.34788072 2.4031045 -2.070845 6.3764215 3.627246 -4.277842 -6.0256085 4.0738473 0.34759957 -3.2377024 -0.39703295 1.755889 0.9755459 -4.556753 2.080885 2.2139845 3.140449 4.6487103 6.169977 -1.226903 -1.1645554 -4.21111 0.35189325 0.98294973 1.9281063 2.1503448 1.0235349 -3.2084565 -2.0297883 1.1240611 2.8982394 -0.92680687 -2.126163 2.1948168 0.3213771 1.4663891 3.150349 -1.9701128 1.6703637 0.39611918 -0.81451976 2.5016472 0.40309155 -2.962662 0.6941563 0.841818 0.32528588 1.3712499 0.91216016 -2.5426307 -0.20912316 -5.0186224 -0.3337103 0.5714022 -2.1511798 -1.7758176 2.1189961 -0.75078595 3.391976 -3.001387 -2.011766 3.0062728 0.5294556 1.9488485 0.23958386 1.1458355 0.82870466 3.4582496 0.0940173 -1.2190479 -0.39684045 0.14272743 -2.2155013 1.345701 0.8455344 -4.0988503 2.344478 3.3366866 2.1194825 2.1566138 2.9351494 -1.52365 0.56949896 3.6303546 -4.246745 1.2953637 -3.5630457 2.079393 -2.5195 -0.27370155 -0.61761934 1.493123 1.4168252 2.0654354 2.008967 5.9258165 0.17346725 -2.339372 0.34001622 3.6882524 3.7722077 4.663859 -2.48564 1.3432178 0.929431 -0.46729708 -2.3376966 -2.8910131 -0.861637 -2.1660705 0.3714018 4.8995 -0.17688486 -0.22676226 0.12154949 1.9894458 -0.3288585 7.1201363 1.6027017 2.04846 -2.2940207 1.6290454 -4.2560234 0.68310744 1.4107987 3.19853 1.3083905	N(omega),N(omega)-dimethyl-L-argininium(1+) is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of a N(omega),N(omega)-dimethyl-L-arginine.
183137	0.0948437 7.863174 -2.0775309 -2.1203501 -0.8964088 -14.55561 -2.6718574 2.1400902 6.60637 1.9145275 6.1437926 -9.538738 -3.097274 17.318628 7.6405606 -1.0019077 10.694588 -3.4171863 -21.875664 9.373703 -4.315249 -13.121847 -4.48747 -7.4126916 -3.542243 0.8860136 1.6302557 12.947667 -1.5882782 -3.914126 1.6806462 -1.5049443 6.9177437 9.502093 9.970068 4.0198 -1.0100726 6.0330987 0.8529576 -3.536874 -5.5077877 2.8654888 -0.071820244 -8.070749 1.4000206 -3.3394673 7.475875 -2.093713 3.2715063 14.597312 7.76581 -2.28957 7.4444585 5.2313495 4.886151 4.083491 -7.257937 -0.15507908 -3.8876376 -1.669874 -0.34198338 -5.2062116 -3.4569955 4.580982 -3.8606522 -2.8506854 2.383829 7.5690556 -2.99776 -0.15383025 3.8732677 1.4572241 -4.526966 0.90627193 -0.2469497 -8.104648 -13.2571 15.015243 8.679167 8.067277 -2.050608 -7.6173563 -1.8154327 1.724303 2.2937403 -2.9777887 2.4757974 -3.9263127 11.4556465 -6.316631 -2.3603017 -5.2175794 -0.92573816 0.92030734 0.029102951 0.85644007 5.260438 4.609269 -4.59383 -1.351108 4.5734363 -11.405988 -14.046532 -2.0899332 9.389672 4.28472 -1.3488342 -2.801662 3.2598069 -1.6287606 -6.554915 1.5238523 0.00987646 -3.5609424 12.964789 -9.464911 -0.6574524 -1.0243013 7.1708035 10.441643 8.625299 2.4826703 -9.94738 -5.0294957 10.62218 -15.799908 12.644408 5.2690625 -10.365109 6.9796133 2.2640734 3.0830579 -13.39485 5.5299535 20.723835 7.5029798 2.0897279 -2.974379 10.115263 15.415273 -7.457691 -2.274817 -1.3977244 7.273362 17.345482 -8.939958 -6.276547 7.24734 -11.889061 2.1593428 11.116451 -1.8450035 -20.17641 4.5896893 -3.386957 3.479105 13.70665 5.281051 6.7626934 -10.671395 -11.224011 2.5623422 -4.969899 -4.50959 8.231533 -3.1377034 21.854237 9.619145 -6.049101 -5.918696 0.8771001 6.499535 9.698506 -3.4870307 -1.5940278 -1.2970788 7.6757035 6.927105 -3.5631566 4.501506 -0.72664356 -0.8104454 -13.156034 -3.9473507 3.3534095 -5.167513 -4.242955 -0.9894975 1.6210103 1.5928903 6.8923907 2.9815705 1.6967807 3.2008686 -6.3672028 2.498499 3.8403955 -4.002355 0.32457852 -0.24327995 2.6318636 -8.75366 5.6017394 9.484249 1.0734762 -0.5856644 -3.2375772 -2.665768 5.3833776 5.0013113 -0.12760307 5.6744533 -3.164563 -3.497186 0.7937465 3.7765818 -0.091469616 3.2461474 2.0314465 -6.3058753 1.0491114 -9.445582 -5.247003 3.9169958 -7.0870953 -7.63466 2.703635 -2.143228 4.2594395 -3.48763 6.149101 9.007528 4.8020205 -1.0001482 -4.029507 -0.19460188 2.626387 0.1280041 -4.5204053 -6.2444596 -1.9706696 -7.970989 -6.6018767 -1.162453 5.252614 -0.40585124 3.6419463 -2.478823 -2.3673851 -0.9049268 2.3110247 8.342314 -0.739038 2.6702168 0.4018978 2.9300468 4.5458403 -12.532415 -2.449149 -3.1561701 -4.277951 -7.8437023 -3.392386 3.1724472 -7.6260014 -0.6814116 4.0688457 1.8919268 4.204113 4.178436 4.502056 -1.6022642 1.741983 10.51276 13.121225 3.347268 4.9090266 2.9950793 4.3625755 0.53804845 -11.1663 -7.83794 -5.6784167 6.4380755 10.165947 -10.18155 -1.2423782 -1.8037574 13.744257 2.9490967 1.6962574 -1.3102111 15.6745 -1.9791621 2.4055853 -12.305088 3.1915817 -4.1707015 4.492416 5.7997794	Myrciacitrin I is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a beta-D-glucoside and a monosaccharide derivative.
3382782	-1.6701078 3.394358 -2.1423204 -2.104733 0.10983993 -5.640295 -2.0247993 2.55116 -2.1558661 0.058348045 2.9930577 -5.1323867 1.2303438 5.296678 1.7066652 -1.9015112 1.4898221 0.4725439 -7.942176 3.9636765 -4.3334446 -2.9770052 -0.6442766 -4.7382145 -0.24511415 -0.41267493 0.12552893 3.2485254 -2.2532508 -2.873083 -2.1498482 -1.0558023 3.5742822 2.4791949 0.89914715 3.708024 0.7516707 2.5085511 0.21408369 2.1801355 -1.0197495 0.6952687 -0.10615376 -3.2619324 -2.7051868 0.0020710777 3.3567166 -0.50731283 -0.6849842 2.6102052 3.1888485 0.62747693 0.55515575 3.0548234 -0.44347867 -0.81994575 -1.7842089 -3.0842843 -2.9771748 -0.70415974 -2.0983257 -0.48785853 1.4661199 3.152094 -2.918341 2.8587143 -0.46925217 2.2305093 -1.0219895 1.7597301 1.1857634 2.7275865 -2.900454 -0.8795608 -1.9334022 -1.5079978 -2.425079 3.9661605 3.1116586 6.355662 -0.3330719 -3.1578617 0.8192733 1.29111 -0.8811234 -1.2535999 1.210111 0.53462124 3.4527178 -0.67234886 -1.0899487 -2.4886894 -0.34049085 1.3993101 0.047872495 2.0746498 -0.80403185 -0.40574184 -5.3313093 0.1599195 0.071713045 -1.576457 -4.70198 -3.0244188 2.4999611 -0.52999854 1.3885612 -1.4463474 -0.093747996 -0.40704694 -1.0329802 -3.9340615 -4.0349507 -1.1726582 3.8829174 -3.4305458 3.8444636 0.7050051 1.6127158 5.5485387 1.1711998 -0.19879158 -6.4596524 -1.3153142 4.8672733 -3.962925 3.930384 3.9432614 -0.015162542 0.5851512 5.77853 0.16034278 -6.054481 1.7311052 6.9501276 1.8123399 -2.2152188 -3.3129249 4.287876 3.3092325 -2.3818448 -0.5618489 0.6386772 4.5550704 8.14662 -4.7494917 -1.2709793 1.629403 -4.4591846 2.165891 5.4000063 -1.7988815 -10.6116905 1.2091734 -1.3531401 0.50382596 5.234831 1.3855674 1.0708982 -5.1506224 -1.8285807 1.0791153 -2.066929 -4.2212815 2.6835997 -4.1962843 8.247926 2.8245184 -1.0530237 -1.8975813 -2.336728 0.47254592 4.1319227 -1.3929956 1.4161667 -2.1933217 6.151727 0.8131764 -4.1264467 -2.2911923 6.083486 -2.621963 -4.752994 -1.1341621 5.1349616 -0.3444186 -4.8613505 1.6849675 0.809899 0.18890472 6.9115276 1.7056949 0.6783225 -3.5588894 -4.217699 0.9793555 2.731452 -0.59080315 -0.92734003 -2.4143217 -1.2396977 -6.2107196 1.9690609 1.1271112 0.21884443 0.76767004 1.8256898 -1.130015 5.177126 1.959432 0.10797042 5.534955 0.6584837 1.0042869 4.574545 0.78598124 -2.4910839 1.8473892 0.7274486 -1.5150471 -0.5187705 -3.9853325 -3.8458533 -0.41597515 -7.521021 -0.25305915 1.82296 -2.1747146 -0.22063081 -1.2628683 1.2658123 5.451572 0.26522854 -1.7801752 -1.332797 -0.05657921 0.41610646 -0.15268008 0.89921594 -0.7336576 1.7638818 -3.364541 -2.1595936 -0.07400119 0.021792164 -2.9287496 1.0297294 -0.32142892 -2.0996063 2.387434 3.2320254 3.7123616 0.3535151 1.2758087 -3.5448036 0.33079886 3.7394257 -5.3064437 1.4134419 -2.496221 -0.20336634 -3.7352242 -4.018183 2.1225991 -4.0365343 0.58063334 1.2421095 0.8382355 2.1182816 1.1334996 0.7583852 -0.4310636 1.4874495 6.249639 6.533746 -2.3136823 1.9098126 2.9216027 -0.7629921 -2.467093 -5.573202 -5.082158 -3.233032 3.887096 3.909793 -3.385215 2.8037233 0.46493924 4.687891 -1.1391156 3.2877665 -0.10825833 5.060339 -2.916621 0.19953126 -2.5356374 0.847177 0.4249701 2.3680553 2.2662437	2-hydroxytryptophan is a hydroxytryptophan that is tryptophan substituted by a hydroxy group at position 2 on the indole ring. It has a role as a human urinary metabolite.
50909873	-4.4784303 13.059118 7.111941 -3.2271056 -1.4118233 -28.49678 0.76184034 -0.757706 14.002391 4.5452247 0.83800584 -9.4363165 -14.747586 12.293398 5.9181876 -2.1866264 6.3241925 -11.048636 -36.037487 16.249584 -10.526813 -20.144604 -13.734969 -7.746998 -13.039033 4.467397 2.4912066 8.770907 2.1743064 -9.418952 4.3187637 -4.5821996 1.3702922 12.187561 25.388416 1.2275808 -7.8305025 15.009311 -0.09979238 0.26396948 -15.480425 2.2444313 -4.409847 -0.49143216 -4.8764067 -0.04656963 -1.6196326 10.666141 -1.2124796 29.89818 10.700507 -2.9430075 13.213186 0.375468 19.72116 0.7172087 -2.7605922 13.303872 -5.9136024 -3.7166677 3.2852247 -12.261976 3.6982346 10.236978 -7.8083086 -0.75925 7.008853 5.82043 -2.3252828 -9.915822 0.15013143 8.44574 -12.126227 6.347244 -1.4551488 -7.729467 -21.243303 16.585167 -1.6574736 4.6671085 -13.331933 -9.184752 -5.346197 4.80484 8.020496 -4.4198885 13.382586 5.1171236 13.770701 -4.6861734 -1.6669371 -3.8147275 -1.4154499 2.7625167 -0.06799689 -3.3916416 8.296587 6.280776 -0.35205138 -4.173648 13.821026 -1.162393 -17.717295 -3.000035 11.849024 3.9987247 -2.7927315 6.0229874 1.5556028 4.6575403 -9.826011 5.2460027 4.0537887 -4.076889 19.937593 -13.073829 -7.879194 7.5172143 13.889561 11.027943 13.247896 6.5583334 -17.81075 -3.8877423 6.7146845 -25.627735 21.594318 13.171859 -17.991308 9.501828 0.9180533 5.5291624 -15.552449 20.543581 29.667473 5.094513 5.495468 -4.1859713 22.710217 16.161867 -13.486901 -0.16854274 5.602681 6.23666 30.78493 -11.25617 -10.204824 21.423376 -17.13577 3.8748937 12.332867 5.57155 -15.62493 5.988741 -0.20024297 8.584209 24.16402 14.078833 26.736385 -7.121704 -23.300964 1.7915733 -9.935991 -2.578848 7.7237663 -2.0747721 38.959812 8.353765 -11.8109 2.7740273 10.080525 17.147926 9.95877 -4.649095 -6.0046887 2.069666 18.439453 17.82835 -5.734634 -5.744094 -15.268787 1.3991574 -14.874436 2.1243958 2.9704633 -5.3410287 5.72397 -9.636258 6.397059 0.27851 9.339572 9.411108 2.2808516 7.296825 2.397515 9.775836 3.1512108 2.4510627 2.5896966 1.8809285 2.8612401 0.82914567 9.24929 17.666376 9.650295 -1.7851813 -5.9313006 0.80344456 -0.056852296 10.340713 5.2790647 -4.316713 -10.832243 -4.873797 -8.427604 11.5435095 -3.252581 2.0156033 8.338549 -9.9745035 -3.9446635 -2.6829808 1.4452413 13.6783 -7.763499 -12.616305 -13.670721 4.8600845 4.5709944 7.228284 2.0666447 3.8257463 3.2171264 3.063089 -1.7919323 -1.6987983 15.4663725 0.47573102 -20.181446 -8.508062 -5.2164826 -3.8572257 -0.70607954 -3.798545 15.424898 4.930875 -1.0585375 -9.815661 -3.7967145 -1.9344612 6.5487843 5.1363893 -7.8709226 9.167775 10.25583 8.146016 0.9497896 -19.563747 -9.038673 7.499794 -9.369233 -8.12993 4.35614 -0.90862507 3.399413 -4.133919 10.386557 5.1430554 13.71583 -4.093608 2.192575 0.018050758 -2.7633538 -0.78897095 22.991434 22.011316 -2.2864316 -10.961366 8.714243 7.570837 0.51761293 -3.7054646 2.3745031 1.0715302 16.037859 -10.624585 -9.319522 -5.1043396 18.06753 5.5112553 5.5273957 -7.6523843 24.809883 -6.446463 4.5383687 -20.976223 -5.0432816 -5.528993 10.994712 5.716983	Alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-D-ribitol is a glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
25200549	2.2525632 3.3043437 0.2203271 -2.5586538 2.7265527 -6.56977 -2.8082256 5.212406 -2.2018514 5.256481 7.169928 -5.7617183 -1.7174925 -0.8182155 1.1887294 -6.653605 -2.53555 -1.3650723 -6.158144 2.5002136 -6.5668015 -3.239753 -5.4487267 -2.3728056 -1.8753209 1.7823104 0.69652706 1.4523437 -4.972081 -3.7734761 -2.7697802 -2.0784235 -1.0842904 3.9798472 2.8109772 1.1573157 -1.7191557 4.3082914 -0.63303757 1.686243 -4.311489 -2.043928 -0.46268713 1.0793246 -5.235386 2.3479602 2.5643976 -1.8856702 -5.2019033 1.3402991 4.8401785 -0.29731467 3.93512 2.8508182 2.1448534 0.0996771 -0.7528932 -0.51411307 -5.0987496 -3.118319 4.0798717 -0.9480665 1.7903768 -0.57655644 -1.7421858 2.8946276 2.5453725 1.6082312 0.37817672 -0.44543767 2.7081094 0.46283585 -5.0208483 -0.35353035 -2.7211282 -2.011958 -3.5823085 0.5584162 2.3123567 4.707325 -1.1525421 -4.2362576 -5.010662 2.2632523 -0.22470218 -1.7606615 0.44759932 4.0288906 3.4966729 2.7322648 -0.6666448 1.1886379 -2.9093316 0.809499 -3.4221401 1.5204035 5.433455 -2.6535661 -0.16432361 2.7222075 1.0400034 2.780357 -4.723293 0.49158773 -1.2263763 -2.3335862 0.2714523 -2.6523283 2.6539161 3.1844988 -8.073774 -0.23615606 -0.5550973 0.53404874 4.909808 1.4265082 1.9025048 -2.393986 -0.05854991 5.7030635 6.65732 -2.051241 -6.3644314 -1.0419035 0.6894795 -3.6983833 6.2383175 2.7309048 2.2790675 2.9335878 4.9602723 -1.3078672 -0.32762003 4.030244 1.6405665 -1.6326358 5.339683 -1.376132 5.9805756 0.9475361 -1.0580451 -1.2185715 1.856086 1.6515946 5.9571824 -2.7114317 -1.145239 6.6379957 -2.5867407 -0.40108246 3.4703097 -0.067401506 -1.1703212 -3.9248457 0.6802157 0.9434241 4.094647 2.5856688 3.301429 0.7838557 -1.9807508 1.0889736 -4.3803806 -0.9776818 3.6468353 -4.384741 3.5433562 0.9127806 -4.9872327 -0.50617236 1.9927161 3.0822775 1.7547241 -0.705375 -0.2719617 -1.3570979 6.372951 4.642192 0.4558742 -5.582856 0.3183484 3.537283 -2.401229 -1.694524 1.3633976 1.2475466 -0.0062435716 0.0808193 3.4263864 2.2607925 5.647951 7.4101243 0.71963 1.4032865 -5.5432363 -0.44779015 3.6298192 0.64825475 -1.1117173 -1.4025146 -5.4251676 -5.8188934 4.399411 6.66424 0.8676304 0.9380336 1.0394145 3.226346 4.59753 6.1199117 -3.0607927 0.9660833 -1.2903379 -0.066494256 0.5068724 -0.94109356 -0.8973719 -0.12689012 1.7115605 0.5569779 -1.9522339 -1.8297813 -3.4641366 2.2490265 -2.3637245 -3.6508925 -0.19090047 -1.1035514 -1.9136866 1.566684 -3.4734683 3.24181 -2.905183 1.3715459 2.2613027 0.92581785 4.624428 -2.4489617 0.5055006 -0.81005555 3.141512 0.49692738 -1.2870541 -1.8253329 1.1750954 -0.06813935 3.0355158 0.14992647 -0.05676994 0.92255855 2.4447498 1.2378576 1.7796545 2.6832001 -1.448842 1.7951002 0.36004472 -3.8545744 0.5405811 -1.460702 3.1753902 -2.2604835 2.0540287 0.0006280467 3.53206 -1.3200561 0.13768592 3.8192189 2.5739043 0.8714895 -1.1176401 1.4565465 4.1918383 1.1808759 4.4824357 0.6182748 2.692519 -2.5054784 1.5133502 0.5994818 1.1689531 -4.110094 -3.1949506 -0.6797451 7.5321984 -3.9267206 2.5881183 -1.126765 2.072892 -0.37782702 7.9307084 -1.182835 2.173365 -2.5983293 -0.10683572 -3.323229 -2.9344165 3.171073 4.746938 2.605172	N-phosphonatotaurocyamine(2-) is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is a conjugate base of a N-phosphotaurocyamine.
91666376	8.415084 23.522211 3.879685 -10.635504 3.9547281 -24.65818 -10.0068655 12.89083 -5.6481237 13.7324705 22.1941 -19.30134 2.3351858 5.9236736 0.9804683 -9.402611 7.619111 11.353605 -35.62111 8.978214 -11.347331 -10.542964 -6.5178814 -22.425196 -14.306766 12.135053 -0.6885675 24.541986 -12.1576395 -16.937859 1.0672616 -8.458631 -3.212308 14.4480095 28.989796 12.104313 -3.5996137 26.830591 -0.8860545 7.19229 -6.334904 -11.064083 -5.3843403 -9.1484375 -25.433949 1.8592262 0.55575347 6.8140645 -3.7510831 14.821481 24.202755 7.171444 16.290354 14.099755 15.628224 -15.044755 -2.5959613 -2.9598722 -6.3605123 -10.995025 0.9856031 -23.160513 4.5572653 29.01147 3.81878 2.23513 3.4894214 -0.061233193 12.934551 -10.072483 5.0151477 0.73271984 -19.12805 12.683308 -3.826383 4.1940446 -14.939903 22.301682 7.291429 7.678327 -12.799373 -7.221594 1.8544819 17.655018 2.6058402 -1.1250486 11.351803 8.206325 28.132349 -20.126034 2.7811003 4.983387 16.202507 -2.8127112 -5.854256 -2.7912488 10.750193 -2.2798488 11.178823 9.364252 13.667762 8.579017 -18.816614 -2.6939988 -13.996331 8.852534 5.9899464 -0.4733162 9.482989 24.460333 -14.933417 4.040576 -20.643265 -7.0515404 11.434383 0.5750973 -10.761114 9.588221 20.216537 20.463903 31.84562 2.439502 -17.389038 -1.329437 18.627127 -41.280056 30.052132 30.937004 -4.90069 26.781176 23.101383 -10.006212 -17.53869 16.531921 31.777225 -4.858897 14.099327 5.137719 32.49178 13.939011 -9.13914 -1.2694235 3.2606626 12.437553 34.3315 -33.12897 -10.809444 34.177963 -25.624697 3.2837386 13.13643 -0.0846948 -28.747797 4.112755 -9.976978 11.46781 18.256592 28.054821 38.175144 -10.851215 -26.91758 5.4125404 -20.133759 -14.542694 18.96838 -4.45088 28.697346 22.768997 -15.503037 10.970307 11.802869 18.519957 5.418253 0.80240273 -3.280426 -1.2176425 35.15015 10.432443 -14.967414 -13.924467 -1.960603 3.773885 -12.734722 -0.8494774 18.938234 5.4018035 -2.983644 -4.395811 10.762242 9.930107 11.3266735 25.82277 1.5805621 -2.2559862 -0.915529 10.765723 9.085508 8.006427 5.7397685 3.8375375 -12.210061 -5.067877 10.834212 11.995246 11.211107 -7.9772463 2.0221593 -6.890689 7.4151545 6.3355565 -6.728551 2.490468 9.410536 -13.446063 0.6730647 2.4231033 -5.320423 -3.0062618 21.259043 -10.165318 -10.205027 4.5129843 -14.635895 11.73952 -38.167446 0.5787479 -17.556236 -2.970011 -8.122938 8.772177 8.40335 10.292426 -6.6219635 -9.67716 0.10521208 1.3769182 30.728153 -3.8397593 -15.835347 -8.516285 -1.0871409 -7.1815553 2.1031468 -6.5416007 8.088217 5.3984222 1.6631958 -6.5534377 -7.0535884 17.68988 18.222784 4.1271687 -0.64074457 3.6295805 8.248243 0.59850496 13.068168 -21.82993 -18.262108 -8.663254 3.4916866 -11.909819 -4.7757397 -7.444431 12.193378 -2.7969933 8.031823 -8.1015625 16.496553 -6.3860536 -9.151147 -1.6373454 6.7110524 0.21686396 12.357524 31.259295 -3.7908173 -12.877874 15.671233 -4.4072647 -6.5731325 -2.6627266 -10.908449 -0.39826858 19.67693 4.302347 3.4492955 -13.645035 15.746018 10.09614 14.766636 -0.7144306 21.309107 -5.5522895 11.3779745 -15.506669 3.782335 1.234868 6.4445963 11.48131	CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a hexadecanoic acid. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.
6918483	2.1391196 1.9142597 -0.024060205 -0.7231891 -2.3345368 -5.426887 -3.7569077 -2.448402 4.7586875 4.9673934 2.597836 -1.4522486 -3.8817167 7.112182 2.0199175 -0.54078424 8.277546 -2.2977562 -11.153175 4.4181237 -3.2359738 -9.989924 -8.901917 1.3332715 -6.773228 1.8583546 -0.64696157 9.300317 0.440109 -5.41348 2.87906 0.3815323 -0.54239833 4.3480744 10.588644 -2.1371753 -1.5015054 6.0663548 -3.5665963 -2.312677 -5.287038 3.704447 7.089357 -1.4351883 0.23462912 -4.3467436 0.53705555 -0.8058656 -1.0862114 6.795611 4.532823 -4.0038643 5.969409 -2.2100108 3.6671822 6.269729 -3.2360675 6.7041483 -1.74895 0.8413277 5.2974205 -5.1295886 -1.4725214 9.563997 -2.7946858 -1.8298259 3.232607 4.1306376 2.416979 -4.213978 -4.365404 1.1225389 -5.5387425 0.8126612 4.229504 -3.7505841 -3.7810898 7.943215 1.3938882 3.7248406 -5.1375666 -0.6147597 0.13299331 5.463933 2.0863538 -5.7425942 5.175124 -3.7637746 7.7219048 -3.3857894 2.3663285 -0.28556156 -2.5633273 0.9150031 -3.4976542 2.300499 0.32523447 2.0001485 -0.47202754 -2.3267775 3.4267907 -6.3275003 -6.823267 0.8391435 7.4894133 5.4423733 -2.8955426 -5.052508 -3.633771 4.5347157 -5.2913566 3.4906144 4.5255656 -1.0331459 9.201903 -5.7606277 -1.5167046 -0.25398028 5.9433527 5.642025 1.2790697 3.2059655 -3.8338788 -1.4844447 6.668663 -12.13702 9.409011 3.2281375 -5.3313417 7.184064 0.19610961 2.6874275 -8.313685 6.9564514 11.047552 1.378252 4.5259175 1.866551 6.667594 7.4076734 -2.946501 -0.54861087 1.3039279 2.896987 2.513486 -2.636918 -4.852921 6.9059224 -6.5132236 -1.9373031 -1.650736 0.40374815 -4.86728 2.773097 2.4811761 -1.6936377 6.211924 4.100531 6.4621024 -4.191131 -6.5461183 1.1502502 -4.685494 -2.7645812 -4.5894136 -0.28745925 11.381125 3.937201 -5.905205 -2.1946845 1.7448013 5.3832316 1.4741955 0.32887733 -4.7435565 -1.5529524 1.8370092 6.2395134 -1.2185055 2.0787888 -6.0538926 3.2973046 -7.0856047 -0.5295657 2.6134117 -0.14646089 -1.6930093 -0.6769288 3.3377383 0.92919827 4.9760313 3.3260715 1.8356884 -0.91811705 4.3263607 0.6508549 5.007348 0.0899443 3.0422413 3.308122 2.225402 1.1710379 2.5123327 8.567001 4.308958 2.1560793 2.1749907 -0.8269115 0.2684759 3.629585 0.5871421 -2.7556686 -4.2104626 -6.7841825 -0.29718763 3.7177742 2.4026008 -1.5468111 -1.6012114 0.28655642 2.3394175 -5.6085243 -1.4402176 1.664552 -0.10126786 -5.767976 -4.523152 0.25487727 1.468318 5.157705 -0.35756242 -0.8587776 4.975776 0.95804137 -0.10064542 1.1208805 3.2694807 1.9434448 -5.3220305 -7.3624644 -2.958858 -1.407855 -5.0966563 1.5989507 -0.8505651 -1.4631107 0.35297826 1.2115645 -2.8560555 -6.4745464 3.180507 1.2356696 -2.9570508 4.8730316 2.062307 6.6730065 3.2150326 -4.557715 -1.5881839 1.8449161 -6.5014563 1.2709084 -1.7956972 -0.20107254 -3.1008887 -3.9361377 0.028658062 -1.4634645 5.249913 0.4420038 -0.8851485 -3.1418276 -2.729892 2.0107558 8.013903 0.932943 -1.5850909 -0.44315276 -2.2879574 -0.82139236 -6.7278852 -2.7831616 1.3210884 4.581918 0.97800636 -6.305108 -10.262 -2.1000664 9.448481 3.9034038 1.4976413 -3.3615477 12.425697 -0.04894945 -2.1729379 -10.165409 0.81284225 -3.7851925 0.7965063 4.2816815	Dihydroartemisinin is a sesquiterpenoid compound which is used as a drug for treatment of malaria. It has a role as an antimalarial.
439287	2.0668263 5.159593 1.0263827 -0.007346805 -0.40285093 -7.4922094 0.79801834 2.37045 3.6429195 3.1235685 1.9372381 -2.607823 -2.86555 4.371938 1.0928639 -0.015598893 2.8455982 -1.1198791 -9.791919 6.0557547 -3.7461839 -5.8084826 -6.1553254 -1.3292931 -4.8311224 0.26743853 0.032903783 3.928348 0.08050247 -1.4385492 0.6850044 0.2648325 1.2265576 3.6967788 7.21551 0.3670667 -0.84987015 3.7048411 -0.82481533 -2.1301804 -5.1338468 2.4751189 -0.54730666 -0.6486707 -2.4982147 1.015952 1.6082584 0.8757801 -0.37301448 5.017951 3.727998 -2.775208 3.5046732 0.9119593 5.012424 -0.43459857 -1.3198799 2.3400269 -3.608092 -2.320529 1.8659875 -2.7117088 1.6995 5.9057465 -1.4034232 -0.72681105 0.7319851 1.5961275 1.4079806 -2.2061014 -0.38479948 2.8839996 -5.210106 2.5948567 1.2770667 -1.0052686 -6.2209773 4.6428204 -0.17025575 1.1003213 -2.272245 -2.5531046 -1.316037 0.48526084 0.041563407 -1.2065716 5.3623557 0.4357912 4.394827 -2.044645 -0.19541018 0.25148255 0.6059284 -0.2292086 -1.8821578 -0.21120587 4.5907907 -0.2612207 1.883959 -1.7675786 4.0872173 0.8344006 -5.6028757 -1.3875647 2.2606854 0.7333238 -0.5570882 -0.21073623 1.1832764 3.582356 -4.220399 -0.27786022 1.912944 -0.39974576 5.6975913 -3.188358 -1.6004683 0.12114254 3.8500202 2.3124802 3.76315 1.3233474 -8.084291 -0.21173315 2.3000085 -6.197746 5.8463197 3.3017998 -3.8401744 3.6841335 1.0401665 2.090004 -6.0788527 6.093011 8.477489 0.91934335 5.39793 -0.21542552 5.5371947 5.6328206 -1.9566675 0.36998132 0.16678873 2.1242511 7.869784 -3.1394386 -3.287639 7.876861 -5.8154597 2.1246629 4.621382 1.8569754 -6.1656175 -0.5068357 -0.93998206 2.935315 7.690582 5.295959 6.5694447 -2.4312282 -5.7771683 0.017936952 -6.275779 -0.4361191 0.6417508 -2.246014 10.650066 2.7600088 -4.856426 -0.9640982 3.4008634 4.831526 3.698301 -1.9781008 -1.6731035 -0.34783047 6.680619 4.02431 1.3848208 1.2898355 -2.967719 0.7410819 -3.2739246 0.4106195 2.3009205 -0.9375633 2.4503944 -3.5347357 0.6728016 -1.1622264 2.5308163 3.640264 1.431974 0.22770695 -0.70372146 3.887527 1.3111385 -0.23621616 -1.7095274 1.0847843 -0.9290452 -1.05537 4.153234 4.6949415 3.7260756 1.1088934 -0.8062179 0.07929984 0.9902522 5.0271897 1.8611693 -0.11695606 -3.55993 -0.9527055 -1.5773292 2.4904978 -0.27897644 1.1941694 2.7785978 -1.8189268 -2.6876988 -2.2122452 0.15677468 4.0427594 -1.4082999 -4.5660458 -3.8739467 0.78967655 1.0227172 -0.15450445 0.69157535 1.2757869 0.44430345 1.9103478 -1.6091449 0.024784394 4.5795116 -1.2000476 -4.1791496 -2.8672698 -1.3199311 -0.63274133 -0.62902015 -0.15323517 3.9616628 0.19676936 -1.1975179 -1.8387264 0.36406896 -1.4274331 1.8186184 0.97843057 -1.5037262 0.84811556 2.425125 2.952922 -0.18484348 -6.365119 -1.9857181 1.4412918 -3.2465277 -1.9809754 0.341437 -0.23128146 1.3503977 -2.4310946 3.1905913 -0.5723961 2.581731 -0.9501041 0.45703495 1.8369071 1.5231487 -3.8264797 6.3267145 5.008236 -0.18779074 -5.1411047 0.8607146 1.6547877 2.1592145 -3.0004244 -1.0902648 0.17014071 2.077159 -5.713406 -1.1681151 -2.3108501 3.6786973 0.09804871 0.39985996 -4.2429066 5.8522 -0.98992854 0.6114302 -4.9075294 -1.7042586 0.6353304 2.9283273 3.1755054	2-deoxy-D-ribofuranose 1-phosphate is a 2-deoxyribose 1-phosphate with D-ribofuranose as the sugar. An intermediate in the metabolism of pyrimidine. It has a role as a fundamental metabolite. It derives from a D-ribofuranose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 1-phosphate(2-).
5419	2.228856 5.187281 -2.8125079 -0.15227255 -1.586125 -0.6889409 -4.971035 0.5382335 -3.5772767 1.8292341 3.193497 -2.3008845 0.4949473 4.897027 1.0717708 1.3920474 3.390449 1.9612641 -2.227052 3.3278787 -4.402235 0.9797888 -2.4301693 -3.36346 -1.6725991 1.2899729 -1.2873205 5.8468943 0.15666507 -0.803674 0.2644943 0.7997477 2.9753866 3.1317651 2.3683116 0.24809115 1.6361442 -0.31153548 0.1750825 -1.2688196 -3.2293952 0.65001583 3.5317662 -1.4057374 0.38766095 -2.0229778 4.1970253 -3.438819 -1.9569168 0.3182248 2.9421036 -1.1245037 1.6248912 0.90780556 -0.90688753 2.0373478 -1.1266512 -0.36874473 -3.8449607 0.5760311 0.5343625 -0.07637928 -1.4833863 3.0137749 0.036503803 0.68163383 -1.4338043 2.1169853 -0.16353092 -0.4652051 -1.0512139 3.6594346 -0.96312124 -2.571807 1.8120706 -2.354007 -1.9885062 5.9318976 5.8158464 3.4258718 0.5707871 -2.5677915 1.1112708 3.228052 0.3635805 -3.322741 1.8822423 -3.801283 8.348496 -3.5989895 0.8217954 -4.3442726 -2.1102324 0.65335107 -2.0017924 3.7590444 -2.3500252 -1.5699736 -3.513517 -0.3938557 0.17721592 -6.163693 -5.258679 -2.007591 5.4340534 0.56690085 -1.8784854 -2.9751937 -1.3736534 3.5926561 -1.553613 -1.7033424 -0.011930019 -1.292947 5.346238 -4.6165886 1.0703812 0.052162256 2.622903 4.2785206 -0.18866237 0.3002093 -4.529877 -1.5258541 7.024602 -5.3459115 5.554555 2.7539594 0.27649832 3.4701385 2.7126865 0.8364162 -7.7258177 2.6427207 6.337846 2.575467 1.69073 -2.3014102 0.83099973 4.3940835 -1.1939852 -0.79273355 1.423586 4.9027176 2.1150618 -1.7348588 -2.7800207 3.174993 -3.180055 2.000722 1.5747414 -1.9083133 -6.51042 0.1497119 -0.73277104 -2.6387846 3.6519809 -0.38058034 0.23086654 -5.0611615 -1.2703297 -0.45300555 -6.405528 -1.2269181 -1.0288332 -3.2544477 5.620913 1.9770917 -0.7104777 -2.7920034 -3.637036 -2.6015825 3.6383429 -1.8639128 1.5908766 -1.7270968 -1.8099899 1.572844 -2.062251 2.8063796 3.6304066 0.6818009 -3.1239023 -0.5226499 4.2870736 -1.1908846 -2.1772106 1.0353712 -1.6556106 0.38701862 5.175091 0.5973544 1.8935497 -3.0497165 -4.148809 -0.44891888 2.5450068 -1.3802942 -0.12409301 0.69239664 4.4975123 -4.6308203 3.0104923 2.7707627 2.018199 3.0405412 0.3206294 -1.4642884 1.0769986 3.786496 0.016399309 4.122187 1.7148731 0.85910165 5.940499 1.253419 0.18383071 -2.123388 -2.876582 0.1144281 5.394592 -7.154378 -3.147002 -3.114826 -3.2130542 -2.3751 3.4954004 -3.6153507 0.24118023 -1.3132584 -0.9733754 2.425839 3.86179 -0.79010254 0.12099189 1.8655763 -1.3537271 2.1339326 1.5607121 -1.4520717 -0.7682941 -6.8449564 -4.9942966 1.8108289 -3.8403354 -2.1012187 3.8562608 1.8582298 -2.7746062 0.56877047 1.9922211 4.0486894 3.9926033 0.47925282 -2.8993332 1.9427122 4.3584514 -5.115872 0.6683014 -3.9934435 -4.338394 0.24222751 -4.405621 2.118251 -7.9423137 -2.940316 -2.0168123 -0.5288966 3.0476153 4.1374326 0.3754227 -0.45213258 -0.3303986 5.155206 5.9661627 -5.580954 0.65211916 1.154447 -2.6996038 -2.9707758 -6.333877 -5.7026896 -3.520025 3.5621622 1.9675372 -4.9359283 -0.94658184 -1.5518855 3.6319413 -0.064837836 0.05519779 -0.7778607 4.9048095 -0.57164305 1.2738369 -3.4961011 1.9781562 -1.4358109 -0.68280625 2.7110028	Tetryzoline is a member of imidazolines and a carboxamidine. It has a role as a sympathomimetic agent and a nasal decongestant. It is a conjugate base of a tetryzoline(1+).
71581176	2.6189933 7.667855 3.323643 -15.712986 2.4223979 -11.274633 -4.7818527 10.705212 -10.27063 5.005968 9.676955 -18.527214 -0.25471166 -5.290557 -4.1358547 -6.934289 -5.3047733 7.231051 -17.58894 -0.38000143 -13.510951 -8.679101 -1.3752203 -24.730127 -4.470911 15.054159 2.47156 14.629723 -10.473129 -11.11106 3.740884 -10.418754 -2.791546 11.785184 13.092305 11.649087 -11.034749 24.935633 -6.8671474 14.034066 -4.930618 -17.5957 -1.7991863 -4.1344147 -19.046297 -1.2334498 -5.1416335 7.9372373 -1.4287034 15.0290575 13.042937 6.9053216 10.60694 9.965791 9.605956 -12.592625 5.585895 -0.56001294 0.6045388 -6.589507 -4.1432424 -21.398113 6.2857075 23.548 9.808043 1.2293354 0.7057254 -1.1685852 2.8479028 -3.2133644 -1.5919571 -0.8522049 -9.526135 10.242526 -5.8795743 0.03625548 -2.6014578 10.005272 2.3340588 4.197156 -14.336559 -3.7232165 0.42963004 13.243054 5.6690984 -3.343055 8.427155 6.537069 24.181225 -9.262527 3.6186566 9.925606 8.4735985 -1.8839622 2.9867022 1.0722883 0.9607882 1.8272846 6.810179 15.175757 10.313045 9.21854 -9.613815 -2.49806 -13.556525 6.9922566 0.1386169 6.721792 5.69604 16.012104 -9.699106 7.787358 -15.064912 -3.0009995 3.6488776 -4.2061243 -3.174601 8.403054 10.762385 18.98207 19.794094 9.60744 -15.270437 0.2573204 5.9600105 -24.815086 13.580695 21.615414 1.3986161 9.458503 22.289478 -10.900858 -8.339262 8.670019 12.3084 -6.572312 6.579829 5.0222025 26.88478 -3.4006188 -13.910296 1.3411618 1.8361151 10.72148 21.03873 -28.620495 -9.313366 19.23495 -15.126333 2.3418748 5.838093 -1.3197141 -13.89277 7.481487 -8.842914 5.270565 10.930309 18.931198 26.351215 -1.5111529 -17.165592 3.096298 -11.082324 -15.090773 13.018327 3.1329598 12.785392 14.909552 -7.700854 13.213383 5.6244097 17.713247 -2.5611115 0.3411579 -6.2975955 -2.878361 25.944098 13.3286915 -25.93101 -28.300602 2.3410537 1.912513 -9.250842 4.9370313 13.887734 8.752367 -2.7828672 1.9428489 11.089434 19.069777 5.795744 23.133644 -6.595404 -2.7367125 -0.7079253 2.3228443 1.127661 13.7882185 9.613469 2.056256 -11.402704 -0.9321869 7.1952944 7.6091356 3.9631517 -15.024226 1.263437 1.1667794 0.96947324 0.9417175 -4.5964646 -3.2383397 7.6885185 -14.9654 -1.3313746 0.5976662 -14.39176 -1.6393175 15.639886 -7.3755603 -6.4179716 9.569371 -8.313398 8.51949 -33.039783 3.460157 -9.269652 2.1623287 -14.488346 16.409859 -0.70050675 3.6355238 -12.356908 -7.6386604 3.665138 -1.3074694 19.069971 2.1581132 -8.239379 2.374102 -2.4526505 -5.653633 7.1756134 -5.1558137 9.566815 7.419432 3.2109761 -6.069098 -8.217244 13.363198 11.9252205 -0.9040893 -1.7322266 6.3482094 1.8321633 -6.9204483 10.849048 -13.114597 -12.349525 -5.3137507 3.446602 -10.691308 -1.1812749 -6.4070144 10.279332 0.7128031 2.0458467 -10.787866 15.254783 -7.1751738 -8.409656 -8.562952 -0.51332545 3.841951 4.810035 20.005856 -7.3282824 -7.557199 12.377491 -7.575012 -10.6435585 -1.1609477 -4.6202354 -2.9303179 18.957611 6.5914865 0.5119162 0.9364611 13.475503 10.533152 16.354208 4.368212 13.067923 -3.9102964 3.9945626 -16.829157 8.31294 -0.50733393 8.643495 10.083282	N-tetracosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
23669621	-5.3857536 5.439586 -4.451968 -6.060273 4.1038165 -11.497036 -12.58651 2.5437799 -3.955064 -2.185411 11.899848 -8.178553 0.4784513 6.162501 6.095211 -1.460879 1.9663411 -0.0720551 -18.566637 8.274748 -10.991365 -5.758561 3.4565835 -9.366833 1.9330763 -1.058766 -1.5396079 9.830104 -3.416364 -6.4260116 -3.7009685 -5.092386 8.544368 9.4177065 -2.6967366 10.982601 2.99721 4.2670536 1.8886203 -0.6677873 -6.4778943 -1.0338151 2.5956085 -8.386086 -2.1269476 -5.520234 13.393009 -11.219598 -4.1698627 7.1870766 10.169076 3.6848805 11.291414 6.351658 0.95992374 5.122557 -7.667467 -2.495265 -9.975932 -1.6884441 1.7760886 3.078478 -0.5473398 2.139297 -4.447629 4.2368712 3.8515842 4.4286804 -2.6403036 4.9768257 5.2247105 5.246903 -1.5488404 -0.23036094 -6.878316 -1.5069349 -4.609383 8.144881 14.707378 13.635495 3.4681718 -7.337669 -2.4675353 -0.37846178 -0.9847346 -3.208191 -4.566553 2.309314 13.103072 -0.07404646 -2.8297136 -10.118368 -3.331377 5.937428 2.5671687 5.4639587 2.10702 0.25273827 -11.689638 3.4387212 -0.468721 -4.494521 -11.297088 -2.7535849 2.8717542 0.056602985 -1.8327665 -6.769831 2.8568356 4.4723396 -9.549435 -7.5541143 -3.5264719 -5.0926027 6.26586 -3.4394586 5.546564 4.146661 -3.1908605 9.166486 6.2766175 -9.792079 -7.153396 -5.4950047 10.801049 -6.292394 9.641568 4.961177 -0.8975607 2.1892917 6.178093 -2.77226 -11.57782 7.8022623 9.963755 5.42632 -1.213699 -8.408773 3.943097 6.7365074 -1.7646525 -3.0160103 0.3761833 0.41671196 13.354888 -12.254802 -6.4838414 6.016505 -8.392226 -1.1016171 12.414039 -7.3265085 -10.263661 -0.23069769 1.3685558 -0.39388233 9.353274 -3.9808986 -3.6461163 -7.1895876 -0.4454581 -2.9078586 -10.73738 -1.1123765 7.602976 -8.782967 16.751778 6.5629416 -7.556549 -5.963631 -1.0521635 -1.3547679 11.503239 -4.8801403 7.53566 -6.1415124 7.176806 -1.4436437 -8.594043 0.008620396 9.181456 3.7558937 -6.5478144 -1.9484733 6.8459773 3.402058 -11.055026 6.3751416 -2.0832615 0.27901012 14.265568 -0.42126447 1.2440543 -1.3745278 -8.718045 -5.4726725 6.252456 -4.3170233 -2.6457338 -5.2612286 2.8195214 -17.306423 7.9305577 4.752593 0.43751955 2.989176 -2.6539443 -0.92185676 8.642879 4.4558973 -9.068045 12.789311 3.3722641 4.105744 10.280069 0.95271945 -5.4056535 1.5866878 -4.9986105 -0.9467554 7.221822 -13.538669 -13.037921 -2.9848042 -5.3455296 -1.2075623 10.672131 -9.9643955 5.410645 -4.5193415 4.2311883 16.137869 3.1697803 -2.247438 -4.0117903 1.7634252 0.44323355 1.8712642 -1.9467874 3.6376207 2.1284757 -9.381151 -3.226926 3.870867 -4.0570707 -1.8376627 10.787266 -0.07091969 -8.942376 2.1172707 1.2648898 10.131041 9.25032 -3.1365185 -12.679059 -3.455055 6.364807 -2.2545736 4.7260756 -9.0530815 0.07571162 -2.5751204 -2.8224623 8.261774 -10.570408 -3.5292208 -3.6015062 5.200795 1.8945043 6.993301 5.750099 -6.3736315 3.3522062 15.609245 18.101042 -10.661495 4.9121084 10.0244465 0.17597279 -0.08668341 -15.088289 -11.4846945 -7.8202596 11.065867 7.4537687 -1.236305 8.431187 -3.7183867 6.8354316 -4.3193526 7.0163083 2.6951947 7.8895974 -7.7776732 5.9067926 -2.616301 1.0559249 6.097037 3.0280962 4.0164633	Sulcofuron-sodium is the sodium salt of sulcofuron. It has a role as an epitope. It is an organochlorine insecticide, an organic sodium salt and a member of ureas. It contains a sulcofuronate.
11640304	-0.08285373 6.981808 -7.113273 -1.6807835 1.1353592 -7.946742 -12.898552 3.7981439 -0.7718673 0.95183945 4.5546856 -9.263264 -4.460239 14.719994 0.2899189 0.41733706 9.95666 1.1583148 -12.560761 9.251367 -9.540861 -3.7633612 -2.0395868 -9.477228 -0.7879728 -1.3228225 1.3396882 7.338708 -1.2902374 -2.9212945 0.25268108 0.85753894 5.567865 7.813278 -0.020383209 3.2170281 7.517908 3.9971368 -3.353692 -3.4427195 -3.5858064 3.6328366 3.3594182 -6.4155617 -1.722157 -2.2770965 6.9000893 -6.3297744 2.8166895 1.575494 5.8325925 0.68808264 3.8830633 3.2052798 -6.0778756 0.6254729 -3.0724792 -6.8351154 -5.7181044 -3.0919328 2.3935857 1.0170082 -1.3322605 2.6897087 -2.97077 0.74748814 0.7044884 3.8209648 0.05914414 3.8082762 0.51768327 2.022335 -0.8225088 -2.7383428 -3.1306682 -5.5141673 -1.3005055 10.076571 15.804252 8.94713 3.121563 -7.1576734 0.53002506 3.4327946 1.967419 -5.6351256 1.062454 0.67708766 14.640644 -6.470329 -6.398238 -8.650156 -0.63254714 -0.271331 -1.7640357 5.163865 -0.43615916 -2.9577832 -8.833612 4.11507 -0.81470466 -8.883596 -7.381995 -2.1289492 5.2885585 3.767962 0.82014036 -1.9923096 -2.624744 5.3686223 -2.7893677 -1.0035447 -1.0470276 -2.3562977 9.061525 -10.201029 0.9206997 4.3647923 3.5796576 8.595216 5.3565836 -4.8609896 -9.113604 -1.6631123 8.062294 -6.8571005 12.457805 7.8488026 -0.8596157 4.6212616 8.347993 -0.6082648 -16.27479 6.356838 16.57001 6.448343 1.2410725 -4.6194654 3.5613058 10.186526 -3.1721363 -0.6146507 1.6070542 6.624806 11.234546 -9.411148 -6.512842 6.6288514 -7.2591343 2.9273925 7.2446265 -5.0798745 -11.404265 2.1757133 -3.7857401 -2.4161267 10.388731 3.029425 1.9920269 -8.62803 -3.6465328 -3.4764931 -9.193721 -2.932021 3.2810228 -9.692906 14.907009 2.0914655 -4.727004 -3.472032 -2.3208637 -3.4462774 14.247177 -2.9994423 7.254264 -4.2637897 4.282178 2.7985876 -4.1912184 5.22667 10.810486 0.23509572 -5.4086175 -3.6261172 9.483986 -3.020369 -8.3196745 4.973983 0.6633474 3.1761036 13.680033 -2.9582655 -0.049304187 -3.7095604 -6.1913757 -3.3252015 1.7491844 -3.067745 -2.6860626 2.135573 5.8261237 -6.018772 -0.26901475 1.4219407 -1.81474 5.2988176 0.2638394 -4.8794956 6.9529743 4.696431 -0.9183114 9.091008 3.064981 5.54045 11.728901 2.041382 -2.5838773 0.3599995 -8.965859 -3.9841058 6.2364273 -10.716049 -11.232926 -6.8017197 -9.6955595 -2.7616332 4.891609 -3.8521185 3.7871683 -4.3236065 2.9175422 12.519402 3.5861871 -3.753361 -3.181839 2.4337845 -2.5044904 5.9125533 2.121643 -1.3426254 2.7523663 -11.185275 -10.4193945 6.7266784 -1.4393834 -3.8932366 8.487382 6.044844 -8.3421955 0.4717877 8.229074 9.855146 9.06856 -0.6261632 -10.42348 0.3111497 7.018434 -9.979421 4.812769 -10.193117 -4.730216 -3.1082137 -7.710474 6.7293797 -14.010853 -2.7025588 -1.9509599 -1.9996625 1.2318647 3.805912 6.4235606 -1.7923884 1.316054 11.097331 16.18031 -6.520929 0.94605535 2.2762313 -5.034136 -3.296168 -12.344275 -4.3328214 -6.625189 7.6479173 3.328023 -5.909643 0.51858395 -2.8031492 3.822154 -0.07308026 2.0772536 -2.452439 14.562316 -5.61552 2.3403916 -11.132246 2.9191074 1.6959318 2.1100028 6.7624865	(R)-temafloxacin is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has R configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (S)-temafloxacin.
86289761	1.1995051 7.315875 -0.31797683 -4.229171 0.5382821 -11.884257 -5.683777 4.180587 -0.45160604 3.9987018 5.208148 -4.9769993 0.7221557 5.6626325 3.8489287 -1.3522398 5.568857 2.6274633 -17.035315 7.354679 -5.566738 -8.226915 -2.4105003 -10.961141 -5.955826 1.5312065 0.64506584 12.738129 -4.1544976 -6.9238133 -1.3989286 -3.1979012 1.52023 6.1793547 10.857332 5.588125 -0.5032129 11.842881 -1.871902 3.487459 -4.7974997 0.38066345 0.9960943 -2.843495 -5.51559 -2.4738665 2.3916314 0.822658 -0.60669106 9.082396 8.656331 -0.49542826 6.3561635 2.9637525 4.6361523 -4.841563 -3.8576608 -0.26280752 -3.109192 -1.2147554 -0.87831426 -4.503327 -0.7867093 9.800529 -1.9495173 2.0932438 -0.34051082 1.5607535 3.5009475 -4.119034 0.34800977 3.968917 -7.5105367 4.2315955 -1.9112643 -1.4613603 -11.634342 10.098863 4.6215544 9.424783 -6.4616227 -4.091868 1.3817288 6.104323 -0.034257025 -3.6528432 1.9622993 -1.07247 11.222257 -5.3467774 -0.90313244 0.3290785 2.8312004 2.0284019 -1.3316424 -1.7456863 2.0823567 -2.3722346 -2.9956353 -0.32808888 2.6098015 -1.4013569 -8.747333 -3.8826616 2.971785 4.452494 0.4004944 -6.7350826 1.488634 7.7535033 -4.088889 -0.98537266 -5.873883 -1.9912767 9.865038 -5.7645807 0.607644 5.917805 6.97808 9.905418 8.755902 0.5101987 -7.938174 -2.6045406 9.095658 -18.192818 12.196952 9.409281 -4.292582 6.8942003 8.848208 -3.973123 -12.377457 9.082317 13.251546 2.7639048 1.8745813 -4.6275277 10.085899 10.896932 -5.7201514 0.4625424 -0.591551 5.4118533 16.076624 -12.587837 -5.8920517 11.117225 -11.003457 3.0883229 7.352245 0.2921674 -12.616877 2.2924314 -2.1476178 3.1930242 9.854481 6.625796 13.474611 -8.023081 -12.106389 2.3472824 -5.7407165 -5.1009736 6.2530503 -3.4936013 15.150053 10.710199 -8.458421 0.6302519 2.9278667 7.1196623 3.9747715 0.06125944 0.28869104 -2.1078508 11.137985 6.322734 -7.8444386 -6.0722194 4.710582 -1.0138148 -8.906789 -0.36351722 6.71077 -0.09557772 -6.886439 -0.34167024 1.3082445 3.140018 9.31048 6.605899 0.3524753 -0.83949405 -2.2329767 3.2492723 6.269788 2.0275264 2.2679553 1.5829926 -2.890778 -5.854406 5.466659 7.0185423 2.4215248 -2.2039452 2.0580199 -1.6213665 4.171986 4.6626077 -1.9891306 3.1638 0.4978997 -6.949115 4.3834486 2.3753598 -3.9006872 -1.2750229 3.084316 -4.932724 -0.6256716 -0.06113936 -6.9827957 2.738933 -13.821433 -0.6157247 -4.367845 0.3437367 1.80342 2.1904352 2.5376434 6.26523 0.50124556 -2.2464805 -2.6451437 0.21689439 8.099436 -0.72582215 -6.581191 -3.2356336 -0.917913 -4.616626 -1.8131713 -0.72948605 2.86625 -0.8749356 2.255894 -1.5320137 -4.8748364 3.9271727 6.737367 4.0295687 -0.83259845 1.1536746 -1.7062691 1.3473668 6.2050395 -12.134236 -2.230358 -4.0499845 -2.7628007 -4.7220216 -5.216447 -2.4434247 -2.202759 -1.9884005 2.9977589 -1.4766176 6.0531287 -0.74100006 -0.8374926 -2.5915623 2.6119452 6.854729 9.424927 4.9694986 0.3731717 -2.100728 2.5712442 -2.3023567 -6.8894563 -5.5327353 -3.7224162 3.253547 5.1059384 -4.4541483 1.4428316 -3.6141577 8.272255 2.0229874 4.9272103 -1.0472008 11.363069 -2.3415134 3.3264496 -8.136119 2.4341576 -1.4573647 4.270825 6.732005	Icos#15 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-10-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid and an oscr#15.
243760	-4.595341 2.766274 -1.3085542 -1.6116971 -0.20857996 -7.6976194 -7.870095 0.64167476 -0.52403784 1.0147992 10.123163 -10.292134 -0.13738458 15.884264 7.7577868 -1.1752763 4.9752145 0.14657883 -13.4740715 7.4296246 -3.2050495 -3.7274168 1.726225 -5.700917 0.188359 -1.4294853 -3.2213526 9.667833 -3.0928798 -2.6270525 1.7308795 -1.2623708 5.41752 4.926663 0.99158955 5.311863 0.071815245 2.1423407 2.4332192 -2.2089336 -0.09522495 3.9468396 -2.8951807 -8.321458 4.0761404 -6.112127 9.239666 -6.9261074 3.1257174 6.2913604 7.461564 -2.2906766 3.6680255 4.7671485 -0.7445588 1.8704188 -5.3517685 -5.5185084 -5.6688895 -2.1254838 -4.0208197 -2.8397534 -4.429725 3.4744728 0.48772502 -2.3486135 1.1797994 1.6113377 0.1688081 5.259268 2.8394287 -1.7634581 -0.72751045 2.5783813 -2.847544 -3.1206422 -9.299464 12.493186 7.8606534 8.888297 -0.57033044 -5.8756256 0.32002836 -0.12920722 1.5075004 -1.1905234 -2.3805335 -4.187332 11.940009 -4.0367985 -3.1513455 -7.059863 1.2418699 -0.46146393 3.9917612 1.4417429 2.2994678 0.39116392 -2.3065786 -0.2860601 -1.6587853 -8.241781 -7.1710496 -3.1544766 4.1800976 3.8081346 0.74422383 -8.303505 2.8463826 1.3214486 -5.0773582 -2.4045947 -5.091736 -1.0990192 8.263229 -3.0194552 1.6594303 -0.8950619 2.7537422 5.262695 4.9842844 0.42324883 -3.7996044 -2.0283515 8.761979 -8.442797 6.540101 5.2345333 -6.4818115 2.2691998 3.754274 2.1846592 -8.628246 2.8187597 10.270099 5.713346 -1.9326003 -2.815128 2.5718586 8.402646 -4.0735416 -2.8913372 -3.2156131 4.8755536 11.4221325 -6.816128 -1.0733482 0.6262467 -6.022146 1.0668029 9.419036 -3.4468532 -14.993241 3.5526235 -4.524805 3.5582945 5.7619452 0.60845155 1.9259194 -8.9431925 -4.8842044 0.76202446 -2.5029445 -3.0684729 12.780632 -4.5532227 11.328721 7.698409 -4.0900187 -3.7541125 2.6678545 2.974519 5.762269 -2.3778248 2.8690703 -2.044376 5.4886966 1.8689945 -5.311976 1.679518 5.3121986 -1.0815841 -7.7660894 -3.7694044 4.316778 -2.914954 -7.736018 4.452317 0.33658183 1.3586111 3.9464307 -2.8590026 1.1739047 -0.699514 -6.0966544 -1.5075233 2.7926457 -3.1548777 -1.063828 -1.5208695 2.0662372 -7.440811 1.8932592 3.4993432 0.4176331 0.29543117 -2.1539984 -1.0945616 5.1359773 3.0988493 -4.0494504 6.024596 0.73986727 0.10757665 4.3130474 2.6667776 -1.1672262 7.2622795 -0.9155867 -3.4415061 3.573995 -10.090442 -6.3777323 -2.4290879 -6.6623645 -1.3385522 9.859577 -3.5241077 2.1478446 -5.305359 4.1100054 11.3603735 1.3559065 -3.8344984 -3.4724293 0.08034656 -2.3704958 0.59443736 -1.0161514 -2.0103338 0.24437141 -6.331415 -4.69208 -1.3559914 1.3278494 -2.1506517 5.626629 -0.8761926 -3.5880277 1.392116 -1.1713191 5.2295313 7.3345428 -0.69904804 -4.24464 -0.89286476 2.3228433 -5.7454576 1.6169056 -7.352925 -1.6285312 -5.5037093 -5.6724496 5.7593637 -7.099111 -0.22126079 -3.4515932 1.1498461 0.16136643 5.875142 4.648436 -4.6923995 0.6224041 10.190959 11.52143 -2.7958088 5.8114104 5.7705913 3.597011 -1.3518708 -10.889019 -7.8661427 -8.598217 8.766575 6.527309 -4.1505976 5.287034 -0.15255353 7.3019366 0.5285106 0.76194775 1.3688847 9.173377 -3.8209925 3.502431 -3.6727211 -0.2663557 -1.4074084 1.8123233 6.8323627	6-hydroxy-4',5,7-trimethoxyflavone is a trimethoxyflavone that is the 5,7,4'-trimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a monohydroxyflavone and a trimethoxyflavone. It derives from a scutellarein.
71464525	2.3845966 6.099887 -0.91807115 -8.733681 -4.429164 -11.147559 -2.4922223 1.3803962 -3.6464922 0.44246137 5.562749 -8.43845 -0.44576237 -2.0973952 -2.5048745 -3.0028586 0.7256365 -1.0762722 -6.290924 6.275227 -8.374392 -3.7683177 -5.376582 -6.5570664 -5.1372905 0.67956084 4.8831444 6.506277 -3.735309 -5.07184 2.6765041 -1.7456269 -0.7593205 8.307737 5.9997473 3.6401963 0.067103796 1.9105823 -0.12965049 7.7186084 -3.8822868 0.72912073 -0.28683537 0.053833917 -7.7149544 -0.584756 1.7483733 0.29085213 -2.3896632 4.951612 6.661092 2.4770963 -1.4330659 3.0303018 3.7089446 1.4566389 5.062996 3.0674555 -1.9918633 -3.1185195 0.83550745 -5.740533 5.950019 6.356757 -7.4290123 3.9931493 5.454289 4.7228794 -0.10206222 1.5317214 -0.28967023 7.227433 -8.351695 -2.7605765 -3.1713245 -2.037774 -5.8895135 1.5801954 2.3935192 9.48862 -8.967459 -4.7362995 -3.7468376 8.572562 6.2045264 -7.670344 -0.32006526 3.2179253 8.864891 -1.3685566 -1.9187015 -2.0420263 -3.9449887 6.856961 -2.2626445 5.4035625 -0.49579543 0.41433883 -5.474057 1.6464013 2.9822474 -2.2925968 -5.3379345 -2.9491713 2.0551744 -4.117038 -7.025735 -1.7183801 -4.159155 6.6243167 -4.5509653 -5.9950423 -4.5850906 3.1396265 4.4934783 -4.1982017 1.0571346 6.414984 3.7457097 6.328725 1.2278454 -0.43999603 -4.134627 0.42949468 4.65146 -7.862007 12.668123 9.28973 -0.9802069 2.3858016 9.148163 2.4938397 -9.774676 7.996675 7.9519386 -2.287849 -1.2563113 1.0285767 11.539757 1.1542561 -1.381146 -4.072751 1.7461373 5.1621447 7.7140207 -10.058173 -3.3171923 6.70912 -4.5303407 -0.5311532 0.3086287 -0.8411485 -4.3621163 2.962855 0.48680326 -1.4735177 5.1990695 3.6290789 6.099355 -4.4382653 -8.69883 -0.9727328 -5.442863 -5.8566155 -1.3583562 -8.457468 13.902696 4.124262 -4.439432 -1.5252049 -5.1839457 5.10995 3.408376 1.7651613 -2.317117 -3.4409728 8.147416 11.449343 -10.410691 -10.133581 5.2061305 -0.47109616 -5.3673124 4.3881984 5.887459 1.9233298 -1.7458987 1.7305747 2.8574767 6.7336736 8.298651 5.174797 4.5555105 -6.2050858 -2.2422605 -0.33886927 4.6119537 1.7817982 1.7454416 -0.3902049 -0.6902683 -1.8195754 2.384652 6.0365605 -0.4503613 0.7711666 7.125764 3.94945 3.5668423 6.101618 4.589171 -2.7586987 -1.2928145 1.3731393 2.869214 5.459798 -5.2233377 -2.2779827 1.7580055 2.1235647 2.959178 0.26727784 -4.1652236 0.55570036 -6.9394007 -0.7724846 -3.9238977 2.8333037 -7.2213902 6.431372 -0.007882327 2.1949747 -7.1516614 -2.0969033 5.7987638 3.51809 2.9722934 0.29380614 -1.4588614 -0.4610239 1.3699518 0.50663984 -2.1039717 -0.28392252 -0.0346703 -3.9069123 -1.7184258 0.022888917 -6.544468 0.6596575 9.43234 3.6335218 0.61216813 3.1731331 -2.994272 2.9013581 5.693428 -2.6869998 3.742665 0.19886845 -1.04298 -3.9778547 -2.8993652 1.7679384 0.34583527 0.92657804 2.797778 4.1283736 7.4222503 -2.598 -0.75154966 -1.0563629 0.5642797 3.6198738 8.423448 -3.72119 -1.3170327 -0.7540797 -5.6150637 -2.1070473 -6.0538588 1.2784921 -0.5524903 3.663878 5.488068 -1.9949671 -1.2047285 1.1072193 3.3941865 -2.8789508 10.023702 -3.5316153 7.321559 -5.9441385 -4.7033215 -10.168733 -2.072716 -1.346108 3.5217896 3.0152924	Ala-Thr-Ala-Pro is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-threonine and a L-proline.
3337	-1.4261153 3.3618662 -0.7240146 -2.3216429 2.0426137 -1.9436333 -6.658926 -0.15731189 -5.445977 3.3664048 6.7367964 -4.058408 -0.49144894 6.0947113 -0.49725443 0.040070355 3.62492 -2.202371 -7.2114806 4.3033338 -8.995544 -0.5721612 1.6079481 -5.201739 -2.697033 0.41889197 1.1901455 4.686915 0.32578915 -1.807523 -1.3629831 0.18863593 1.4774606 4.469757 -0.5258132 3.010573 6.226918 1.3214265 -1.5302578 0.3227628 -2.8236892 -1.6112005 -0.6078171 -3.0718975 -4.2678995 -3.5389385 5.0917983 -3.0216525 1.189534 2.7981179 4.019104 3.982699 3.516951 -0.004903525 -0.7774692 1.105907 1.5749382 -3.84009 -3.6826384 -1.8035289 1.4074969 -1.0110586 2.2427058 1.9112422 1.0833882 1.5070907 2.0185978 0.05242363 1.6070341 1.6379701 -2.7304108 3.2132587 -1.6482794 1.3102696 -2.723084 -1.3090248 0.062055282 2.6465762 5.583397 1.34004 3.418798 -0.46931097 -0.0051504094 0.4500782 2.2796204 -3.0873845 2.1668403 -0.002327554 8.258689 0.06921464 -4.196882 -6.181477 0.8050417 0.16614601 0.9179668 2.164871 1.9857239 1.0048846 -3.3818662 3.1631312 1.5985023 -1.0094922 0.020918027 -1.3050768 -1.2936406 2.6722229 0.26560825 1.3765447 0.91866136 3.6733851 -4.829002 -3.4147592 -3.1186416 -2.115546 -0.3225022 -3.3290448 -1.4333503 2.4007392 -0.0345473 2.7707558 3.7807174 -3.0004966 -4.0765147 -0.9370167 2.72016 -5.507388 6.1048493 6.4920697 0.7700625 3.0581727 6.1251593 -2.64367 -7.931184 4.983541 3.6202018 3.0101197 -1.6773386 -3.2659352 2.4517393 1.0447072 -2.1575875 1.217046 2.0960739 5.423632 7.033351 -9.958188 -2.227638 3.5313203 -5.9447575 2.9054737 2.6673868 -5.4772105 -5.4640036 4.3870325 -2.4690096 -2.1552098 3.0105858 3.6902976 1.7107637 -3.8429255 -0.47483367 -0.85408217 -3.0366044 -2.9506526 1.1112585 -1.4280626 7.5353193 1.0116818 -2.1278548 -2.2834067 -1.9336126 1.3252099 5.582006 0.055665106 4.3462973 -5.8240066 7.2390356 1.7140675 -5.890723 -1.9471111 7.751117 1.4486246 -1.9101337 -0.84531796 6.609704 1.2539148 -5.2870507 2.5574992 1.816364 3.428385 7.8768296 2.1054435 -0.85962397 -5.7888684 -0.89605457 -1.6112984 0.95162773 -0.01591301 -1.060412 2.3217452 1.7509546 -2.997865 1.0232345 1.6920129 -1.5964057 1.1760477 -2.3781633 -1.7727968 3.8626697 2.2293103 -2.6771882 3.7432919 1.5692489 2.384752 3.9059498 3.3778532 -4.1887436 3.4689791 -4.0096116 -1.8957462 3.3208625 -5.314003 -5.198438 -3.7280955 -5.8864946 0.10018617 2.5607092 -0.5130786 0.7326089 -0.29125285 2.3979206 8.97549 1.0754129 -3.0967033 0.50366247 2.4969902 -0.9356516 2.3888075 2.074438 0.012493163 0.78794265 -0.25208664 0.5872489 3.2615447 0.6869453 -0.529437 3.8629375 1.1841309 -5.6711254 1.6707114 1.625114 7.233282 6.536756 -0.32343346 -6.526939 -0.328367 3.2723544 -4.2705507 0.90133756 -3.0744116 -0.67073745 1.2481763 -3.9312398 0.8333273 -3.4376907 -1.2838724 1.134711 -0.1801895 2.584685 2.4796808 2.3641624 -2.4389508 2.513303 3.3900023 11.005443 -4.5102997 2.2573876 3.018284 0.21913011 -1.3464015 -6.9644446 -2.5173333 -6.3960023 5.75717 5.602499 -0.17044614 0.09794082 -3.8532856 1.7043232 1.5575536 4.2939167 3.236907 5.4787416 -4.2433615 1.8065981 -6.4900885 -0.5462409 5.201283 0.4703569 3.0924797	Fenfluramine is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.
25201731	4.95117 8.038971 3.0011318 -6.6006413 1.7190608 -7.2598143 -3.0724225 7.5774155 -3.2355154 4.2421517 7.72345 -7.4723053 -0.041940458 -3.0175142 -1.947792 -5.072021 -1.4015166 5.099996 -10.444529 0.42982957 -7.7116523 -5.196128 -1.792465 -11.47359 -5.034942 6.292101 0.1885171 7.4757175 -6.7376304 -6.3001924 -0.011672825 -5.2231107 -2.0434551 5.9408617 7.6768904 6.0017176 -3.520372 13.883029 -2.6975026 5.988601 -4.6802707 -6.354468 -1.6633011 -4.3897743 -9.779853 1.119909 -0.6967972 2.98238 -1.6878271 5.1395683 9.994377 2.92784 6.559613 5.7133284 6.7498026 -7.0103655 2.111613 -1.8914149 -2.296579 -3.8760085 -0.45383692 -11.242913 2.4157948 12.181718 6.127086 0.9628716 1.2061441 -2.5176828 5.1654625 -1.0701725 -0.24375196 0.06246251 -6.499897 5.613113 -2.7911918 0.66160053 -4.0987606 5.870044 1.8487695 2.447941 -6.280736 -3.622441 -0.068491004 4.682813 1.5420965 -0.9105863 6.4831705 5.905976 12.877032 -5.205948 1.5186507 5.4802465 4.970366 -1.8980176 -1.015915 0.67242455 5.239362 -1.2824081 6.640436 6.5404363 7.083742 4.978786 -5.6034575 -1.8414499 -9.943123 2.6305044 1.3233935 0.009691045 3.9735503 9.576788 -5.491549 2.6836762 -7.837791 -0.7706905 4.1345363 1.0343347 -2.5906246 1.8056048 6.815079 7.4036193 12.641583 2.7381423 -10.964085 -0.94506055 4.37902 -14.310621 8.683537 11.79113 2.016458 7.5789623 10.954917 -5.309374 -5.382068 5.5653133 8.873345 -1.351926 5.9794774 2.8736217 14.237114 0.51003504 -5.8513665 0.13744795 -1.5069412 5.4668818 12.843931 -15.704622 -3.0911388 12.78079 -8.111951 2.3581138 4.959527 1.4044678 -8.613414 0.83140653 -4.3193607 4.7334714 7.825428 12.434919 15.084811 -1.2150351 -10.561331 2.842136 -7.261537 -7.6175103 7.9516397 -1.0632321 8.350431 7.9651003 -7.911073 7.206606 6.1723323 10.3128195 -0.08045673 -0.63421994 -3.2003238 -1.5700358 15.084056 6.250549 -7.8043413 -12.597557 0.4043918 1.9429241 -5.9981294 0.7020671 6.085693 3.6475952 -0.769969 1.2171977 5.591978 8.095254 2.1473658 14.205495 -1.9342095 0.0511837 -2.1659353 0.45649832 2.514388 6.231537 1.7702475 1.0750675 -9.42913 -2.120023 4.785363 6.0974274 2.7831035 -5.3966875 0.74702317 1.3710817 1.8475544 3.747434 -3.816951 -1.8676168 3.9923892 -7.8906016 -1.5323913 -0.5641809 -5.9107175 -0.80074704 11.601808 -2.556217 -4.1895437 4.40247 -5.380598 5.737746 -17.716644 -0.3506176 -4.29144 1.1144218 -6.573427 5.7704573 0.19289635 4.3369637 -4.9849534 -5.251905 1.6289247 -0.24864258 12.971179 -1.2279096 -4.4147997 -0.15620896 0.90385556 -2.1262262 3.6551416 -4.4110584 6.7859035 2.892089 1.4970242 -1.2422922 -1.752064 6.731464 6.004475 -0.681328 -0.5364451 0.68300647 1.0371674 -2.3621278 5.266059 -9.078955 -5.8102245 -3.37773 2.8449016 -5.1916738 0.9423674 -5.243118 6.9822416 -1.274053 -0.5345136 -6.339151 7.494524 -4.516813 -3.763452 -1.6984525 3.255024 0.30062002 4.5156655 12.236779 -3.3376956 -8.305034 6.8765364 -1.8419194 -2.4016657 -3.099643 -4.906707 -2.3612862 9.702854 1.7320054 2.5171378 -2.3525472 5.835844 4.269819 9.921077 2.6618485 7.437066 -2.0096252 4.481881 -7.5526724 2.380191 0.7672152 5.251647 6.74883	1-palmitoylglycerol 3-phosphate(2-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerol 3-phosphate.
3206295	-2.0828066 10.001542 -1.7953964 -7.564784 1.6969208 -8.575827 -11.873517 6.9106846 -9.439593 6.788049 10.523575 -9.719335 2.4408472 8.230227 6.7719526 -6.838262 3.1262562 1.1653416 -14.868245 8.612736 -9.559656 -3.5530572 -3.6000543 -11.815972 -3.154921 0.6738763 -0.6196325 10.006837 -4.068256 -11.640932 -1.5393703 -0.64475423 3.2902253 7.374535 0.47707638 6.864215 4.5957065 7.5144057 -0.31154794 1.8942312 -5.6192007 4.096572 4.335135 -3.9966352 -4.79253 -5.0288663 13.054006 -7.8600626 -3.1838953 4.735034 12.965381 0.4256077 6.9914446 3.858127 -0.57349694 -0.87425274 -2.2027957 -8.391968 -8.54346 -0.38091135 -1.911428 -3.7861521 0.90904313 7.068669 -2.8840785 2.8351927 -0.7997159 -2.3157017 0.16180268 5.266739 -1.433829 4.3289685 -4.7735186 3.5794637 -5.9964137 -0.27930862 -7.4701433 9.931376 7.7169313 11.129185 0.6977502 -6.635507 4.2880077 1.8857181 -1.3689355 -1.9510173 3.8414571 -0.05046419 13.708175 -3.6912217 -4.9877443 -9.425369 0.78757125 2.500844 1.2862269 1.6464796 0.4131341 -2.2989173 -6.443212 0.89741105 -4.6740727 -6.1682353 -7.8262205 -5.2321186 4.418524 2.0920646 1.8666468 -8.722887 1.2223941 4.9734917 -4.97358 -6.2690377 -11.096558 -4.327246 8.989132 -6.2352805 4.885312 4.3524027 0.5508603 9.924412 4.027081 -2.604136 -8.568444 -1.9922383 12.594935 -13.420184 10.958978 10.180686 0.6991793 4.3092413 11.671747 0.024088496 -12.791783 8.226822 12.178045 3.7161527 -3.914402 -8.513218 4.0011034 6.9316792 -4.4147215 0.18500896 0.55603313 7.4256415 16.912382 -11.722738 -1.1407317 5.0507627 -11.791317 2.5013237 15.641392 -7.470406 -15.6934805 3.6821196 -3.7679982 -1.265697 6.4498625 1.6267849 5.2213917 -14.712605 -5.7201667 -2.2235744 -8.832372 -5.5314746 8.65076 -7.681583 19.494467 8.859599 -5.6524377 -2.3947723 -0.54451585 -4.600656 11.821515 0.8102 6.706111 -6.852005 9.076897 2.367824 -11.658808 -1.3502114 12.794339 -0.63792044 -8.257691 -1.0990878 6.9333525 2.8799226 -9.593301 6.9654493 -3.1046274 0.47110945 13.026089 -3.5379145 -0.5696838 -4.3388505 -6.56768 -4.4553976 4.9136486 1.0845934 -0.80938566 -1.3353403 0.34214318 -14.034148 2.3170445 6.641546 0.49034396 0.48509514 1.846961 -1.3600305 9.902502 7.0024786 -1.4967949 11.119939 6.360221 2.9285429 8.8300085 5.2694917 -5.540277 7.9006915 -1.888238 -4.153987 5.129585 -14.12255 -11.073105 -5.127153 -14.445851 1.7323684 12.821027 -4.896807 0.36683244 -4.2276483 3.3371181 14.283236 1.3985 -5.708885 -3.1331913 2.7229254 -3.5375984 2.644752 2.7956173 -1.1931132 3.7199857 -8.223302 -8.08745 -0.38225228 -1.8681754 -4.709887 6.5463557 0.34309602 -9.176918 4.1166553 5.171565 8.676298 9.586933 -2.251164 -8.958095 0.93752265 7.3491426 -7.7651606 -0.8237799 -11.837618 -1.0369195 -6.151355 -8.185589 8.112562 -8.699043 -1.0447686 -6.12631 2.246582 2.2351482 8.260172 -0.2430799 -2.3641133 4.8529067 11.438415 20.564924 -8.998156 3.9095786 5.2213035 -0.31422332 -1.7416658 -11.770662 -10.187717 -7.590768 11.659719 7.4555426 -2.8513799 8.37207 -2.2954605 8.056222 -2.3759356 5.6847115 3.247195 11.41375 -4.151741 5.357654 -7.871252 3.3632069 4.0341067 1.5652516 7.1916056	CID 3206295 is an organooxygen compound and an organonitrogen compound. It has a role as an anticoronaviral agent. It derives from an alpha-amino acid.
6305574	-2.206678 2.8387034 -0.7324871 -1.4669216 0.08484902 -9.082371 -4.8953953 0.4690395 -1.6260972 2.3886592 8.626743 -6.666841 1.2965586 6.693704 5.4945426 -2.4294662 1.8369466 -0.27397132 -10.135716 6.77196 -3.8792434 -3.001851 0.88416183 -6.66627 -2.0676298 -1.1390862 0.7920434 8.303149 -4.2555733 -2.260661 -0.5572001 -1.0049808 1.8529729 4.824442 2.454712 4.662653 0.9431765 3.770547 0.5624289 -0.4931695 -0.8822788 2.5627453 0.3185699 -2.1679556 -0.38980034 -2.7290351 4.8776836 -4.0656767 -0.5712621 3.8189793 4.609224 1.0569006 2.5372815 3.2363265 -0.66355306 1.7925338 -4.694954 0.5714476 -1.4762943 -2.2232108 -0.7725271 -0.5916096 -1.9673394 2.9179566 -2.831994 0.3293902 1.0034542 0.17758794 2.4660397 -0.3037048 3.3654609 -0.014988497 -1.5800364 0.8179749 -2.8675792 -3.1055572 -8.151004 8.491392 6.3213515 7.562723 0.6551252 -3.9267378 -0.6409632 1.569102 0.38406602 -2.2827563 -5.9749 -1.1020662 6.676262 -1.7326994 -1.3946319 -3.5733232 0.2842695 1.8859682 1.4646378 -0.09512625 4.078834 -2.6333227 -3.6153696 1.209961 -1.1400205 -2.9078732 -5.3021173 -0.96557623 0.9239187 2.3746321 -1.2666647 -5.453919 2.6278424 1.3817725 -4.8396 -1.3429857 -3.2958405 -3.601222 4.504535 -1.3330531 1.1995723 4.1590266 0.19987282 6.1912427 4.7883825 -0.6975543 -2.1583195 -3.6766355 5.996527 -6.174001 6.320609 3.230758 -3.571629 1.744311 1.8312954 -1.0671855 -5.646409 2.4400501 4.7513766 2.6138687 1.4936097 -3.941669 3.9280288 5.0871353 -3.0572972 0.6118169 -1.0754058 0.9000429 8.476522 -6.6976295 -3.9017427 2.6233628 -2.0604722 0.8774161 4.6927967 -3.5272298 -4.7614965 0.53347975 0.14550014 2.9188676 3.0583735 -0.11333134 4.171106 -3.9175296 -4.030133 0.7359696 -1.8693724 0.0318906 5.4567184 -2.0346787 6.627394 4.524958 -3.6335614 -2.1592376 2.9580357 3.6534793 3.95781 -0.16535433 0.65389395 0.25416324 6.13481 3.2154984 -3.5885212 -0.68354213 2.7392843 0.8531723 -5.925516 -1.380232 3.1780229 0.6431962 -4.4286556 0.749579 0.11554453 0.819658 4.5604353 1.1973221 3.5943484 0.77032894 -1.0115399 0.030336693 6.027195 -1.2418275 0.8781509 -0.721254 -0.40989426 -4.426032 3.7643006 3.62639 0.85139227 0.82859427 -0.41917962 -1.345928 4.2071075 2.9313176 -2.8136244 3.131593 0.97693264 -1.1279801 4.7654347 0.42545453 -0.82941103 -0.61213386 -0.20482174 -1.8833863 0.40894786 -1.934158 -7.254652 1.5355873 -3.6303275 -1.1387451 2.1506212 2.3699253 1.3960503 0.17891148 1.8831702 8.601311 0.3847239 -1.5283458 -2.0284722 -1.043901 0.32835546 -0.0016792938 -4.9273825 -1.8200121 -0.46287936 -2.218583 -0.71186733 -0.31101322 -0.052025445 0.06870714 2.3116546 -1.623297 -3.5498726 0.6661 0.35671443 4.3469653 2.5799603 0.3212899 -3.7449286 -1.5514987 2.52413 -3.8006747 0.22887029 -3.4838068 -0.37164786 -4.4668293 -2.1680214 1.1600739 -3.9844956 -0.91373914 1.0885276 1.2435054 -0.06945203 2.4847531 0.54819524 -3.3894622 0.89509755 6.9394774 5.9967246 -0.48422843 1.6333703 2.2110736 2.9174643 -1.6098576 -7.692756 -2.111812 -3.6081147 5.4702168 5.170983 -3.325216 4.925623 -0.8484498 5.310334 1.6755165 3.253419 -1.4008843 5.419229 -2.444021 0.76395893 -2.7392478 -0.77117074 -0.8044734 4.3923283 4.4549203	Ferulic acid 4-sulfate is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.
13360	0.4729902 2.2383413 0.86910367 -2.359512 -1.8032646 -1.6746333 -1.5188563 0.5815442 -0.5739429 3.2395144 1.234523 -1.1406629 0.34514868 0.5616448 -0.39839017 -0.9265498 2.02168 -0.93565863 -2.7839103 1.0419207 -1.0492765 -2.002953 -2.3734353 -3.52241 -2.5028858 -1.0825568 1.3539116 4.365692 -1.1042178 -1.493811 -0.16562393 -1.1803492 -1.0012755 1.3010911 2.9385142 0.5730095 -0.6518259 3.557995 0.10200243 0.75084156 -0.36624894 0.6323824 0.73363495 -0.550095 -1.2496679 -0.951972 -0.30278614 0.6154977 0.09401977 2.683559 2.6869576 -0.92539644 1.2870635 0.95302033 1.8065946 -0.2068412 0.13391475 0.40545312 0.15997627 -0.95682347 -0.68368745 -1.3353261 0.1417332 3.2960446 -0.68858427 1.8504689 1.0667636 -1.634691 2.1165073 0.8680042 1.2752618 2.0165486 -2.7395318 0.8861949 -1.3877156 -0.5447825 -4.015563 2.593438 0.5205909 0.754733 -3.002069 -1.0263252 -0.636753 1.1576208 1.6137711 -0.9188812 0.35965043 0.96980274 3.9868784 -0.20666087 -0.91861975 1.2926747 0.8841781 2.1891985 -0.9412735 -1.0530056 1.8991351 -1.5719825 0.5186868 0.23865397 2.5879622 0.0023582578 -2.4034808 -1.4222142 -2.2075295 0.29235697 -0.78459054 -0.54749 0.46334535 2.8114505 -0.7638642 -0.7154741 -2.875834 0.08032125 0.44047478 -1.1780107 -0.50324804 1.1366708 0.9131675 2.3658218 1.113795 0.5494381 -0.91317713 -0.8610821 -0.09879181 -3.3911214 3.3119082 1.7759029 -0.55481786 1.8598049 1.9930952 -1.0675622 -3.9016137 3.2186809 2.8408363 1.3494844 -0.186903 1.2764282 5.9543915 1.7442435 -2.71664 -0.02029752 -0.88817453 2.228702 3.3684516 -5.6192904 -1.0621405 2.5882876 -3.0674827 1.7290503 0.024736166 0.42487487 -2.2077713 1.6013207 1.254116 0.90247357 2.2831552 3.7614238 4.456184 -1.1908393 -4.398196 0.7291825 -0.97403026 -2.818893 -0.116658896 -0.68065953 3.3634486 2.6224012 -3.149192 1.9651842 1.2918634 2.6637466 0.6605367 0.49072355 -0.68180573 -1.2460448 4.323309 3.507641 -1.2506365 -2.1964893 0.5931618 -0.061219886 -2.2971587 0.071783364 1.5176532 -0.13361005 -2.5029356 0.6162036 0.61634195 0.58767945 2.1793678 3.2797356 0.9790364 0.24172354 -0.17419814 0.3545094 2.8496032 1.0087628 1.2564187 1.4611709 -2.7059405 -0.857775 1.3864864 3.3611634 -0.6410639 -1.4546977 0.71935564 0.06434606 0.79796684 1.934406 -0.49886125 -0.373355 -0.28849456 -2.8041954 0.4923343 1.0291785 -1.6742727 -0.7564807 3.2573793 0.90276206 -0.042304553 3.2059913 -2.177625 2.6025817 -4.4498634 0.7808167 -1.242997 2.2308955 -1.0039073 1.1662935 0.4270588 0.8932532 -0.5428773 -2.219825 0.65933514 1.2911582 2.104737 -0.67992723 -2.4268825 -1.1440282 1.1794688 1.1970414 0.8819186 -2.061379 0.61032164 -0.43180266 -0.048879206 -0.030166427 -1.1688279 0.2659328 1.5142207 1.0820942 0.33433345 -0.023797765 0.87969536 -0.5355679 1.0921702 -2.62205 -0.1532197 -0.16911028 -0.43818903 -2.188538 -0.83828205 -2.870515 0.44505498 0.75927186 0.9673948 0.7064826 0.84459406 -1.4890692 -2.305153 -0.19347712 1.6193143 1.4239717 1.9387597 0.62786764 -1.1323743 -1.0276045 0.6416942 -0.043724716 -3.4676538 0.34380165 -1.4687251 -0.97783446 1.3276823 -1.5182936 -0.027114227 -1.1157054 1.9334849 1.2874568 2.3543274 0.7001496 2.7702498 -0.21879448 0.86418647 -3.3663025 0.5071189 0.248201 1.2727336 2.4666107	2-hydroxyethyl methacrylate is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has a role as a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.
9808022	-4.2025847 9.7564535 -1.823641 -7.5843472 4.3726115 -11.839768 -12.040874 9.163818 -11.203299 7.344083 5.8955765 -11.192575 3.5038793 8.859315 6.240574 -6.4137645 4.4275484 4.514001 -13.885207 6.3014827 -9.902972 -3.45189 -1.658899 -19.396076 0.72447455 3.904536 -0.52282584 14.553137 -6.8586297 -9.0073805 -3.3499153 -3.1830544 3.852469 5.6901813 -0.914986 10.078399 3.6336007 9.758399 -1.3500046 4.301021 -7.1772323 1.5211349 5.820942 -7.973629 -9.019031 -4.897578 11.940576 -5.1417 -4.466033 6.48028 11.906307 2.2711775 5.9085035 7.53391 -2.4929447 -5.7433357 -3.0394552 -10.882257 -6.548965 -0.7626571 -4.5072455 -3.7790737 -1.3478785 7.5887413 0.6616197 5.4551673 -3.4458396 -2.7391083 0.7602367 4.141702 -0.36111683 4.366794 -5.0313187 5.0521793 -4.6533713 -2.8953881 -4.9389997 9.608007 9.719724 10.875509 1.9573498 -6.2594943 3.7583385 -0.9790201 -2.372321 -1.8275945 4.658292 0.21795365 13.30678 -3.1137106 -1.0695587 -5.078755 1.4939036 0.4218339 2.0144293 0.06088286 -0.13459072 -2.3641827 -9.581921 1.6676399 -3.0416536 -3.5068762 -9.773027 -6.3781643 2.844116 4.359791 3.4463532 -8.005942 3.5588322 6.6298923 -4.7112207 -6.0843964 -14.522872 -6.4706635 9.184174 -7.1252832 10.085066 5.5037575 -0.012316018 12.670933 5.047141 -0.01881012 -11.646088 -2.3663888 14.496817 -15.949679 8.922734 13.676796 2.7537897 3.3491154 16.09883 -0.10534082 -13.055488 5.781513 11.863191 5.6127453 -4.8368535 -7.255557 9.476212 5.092917 -8.331315 1.7700322 0.94774646 6.4969916 18.102976 -17.874699 -2.1842606 5.0637255 -14.178795 7.54933 17.784067 -11.947271 -19.366245 2.6827548 -6.0269084 1.2570457 9.034101 3.6539671 8.864926 -12.104813 -7.9667544 -0.6707533 -7.3422265 -8.117898 11.503906 -4.285638 18.974787 8.892091 -6.179343 -0.8990095 2.1108372 -0.703128 11.810125 0.6889893 4.813224 -8.427195 14.376181 1.3006694 -18.859497 -6.122419 17.318054 -1.946891 -12.751885 -1.8125788 10.620608 3.964705 -11.3779335 6.586894 -1.9944534 3.068641 15.05543 -0.45799932 -2.7272973 -4.133572 -8.1078005 -2.8271067 4.1652856 4.8781466 1.2809298 -1.55858 -5.0979657 -17.152084 1.6534503 5.663611 0.9308915 -1.9755784 3.01554 -1.9277346 10.1341715 6.0313077 -4.153632 13.92216 8.435695 -2.4985867 9.684718 0.9114055 -11.46447 4.5421605 4.9023595 -7.348569 3.062011 -11.757102 -15.348862 -0.080466315 -19.01485 2.2896645 10.419213 -0.27758387 -1.3524315 -4.6664834 2.9735339 15.305431 -1.2278782 -6.4484744 -3.5960228 3.053357 0.5330503 0.15351155 1.4558377 2.3836246 0.52965426 -7.4672136 -3.980893 -0.3256024 -0.18735476 -7.65026 7.7648244 -0.565984 -9.838425 7.035627 6.934882 9.134984 6.05217 -1.2389278 -9.176763 -2.658486 10.084583 -10.77257 -1.3055393 -13.642703 0.334369 -7.2168474 -8.558991 3.8597841 -7.844049 -1.1488671 -1.1102492 -0.5504638 3.7898936 6.2935243 -0.19844423 -1.1110588 4.9712453 13.138917 20.43257 -3.9238055 0.061484605 6.018532 0.5626517 -1.7373362 -13.753409 -14.282166 -8.690508 8.423046 9.098648 -2.6564207 11.925153 -2.021193 10.793848 -0.63426363 6.997545 3.1249673 11.945783 -3.635795 5.3754416 -8.791147 6.055731 1.3027345 5.235666 10.984964	Cinaciguat is a benzoic acid that is 4-(aminomethyl)benzoic acid in which the amino group is substituted by 4-carboxybutyl and 2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl groups. It is a soluble guanylate cyclase activator, used for the treatment of acute decompensated heart failure. It has a role as a vasodilator agent, a soluble guanylate cyclase activator and an antihypertensive agent. It is a member of benzoic acids, a tertiary amino compound, an aromatic ether and a dicarboxylic acid.
51351713	-3.080517 9.141576 -10.361222 -1.752033 -7.9403253 -2.4916291 -3.914338 4.676797 1.9652003 1.0838742 -0.11993109 -12.473618 4.9133096 20.97231 0.9407162 -4.967874 11.406139 3.2074885 -17.858404 4.453254 -4.668971 -9.14116 -3.2127018 -11.512639 -5.332102 1.9556568 1.0825669 14.333601 -8.33541 -7.7466946 -3.3331625 -1.6107457 6.1814275 11.206117 8.926891 9.664485 -3.5216165 6.234134 -2.304222 0.98318756 3.9227536 -1.9880612 -1.0308266 -13.085211 -5.827095 -4.583122 4.728446 0.31044328 3.8772905 7.168758 7.3568387 -5.0758166 6.544368 14.138632 1.2604034 -0.4459305 -2.099089 -6.737911 -3.75882 -0.6898902 -2.665076 -1.2105054 -4.204843 11.20433 -4.416159 0.8989927 2.0838146 12.894309 2.3756342 -1.333388 6.214098 5.270013 -11.526036 -9.210209 -0.84489197 -7.954873 -11.738189 15.495268 16.004005 16.32997 0.06860605 -8.954256 5.4248514 10.538011 0.012184709 0.47959608 2.8101618 -1.9156355 11.76983 -10.739034 -7.200973 2.6243246 5.088579 1.0916389 -5.0396075 9.28442 2.5731287 1.7428449 -3.05735 0.58518577 1.1409476 -14.595504 -17.696753 -4.5786505 8.380321 1.7086226 4.9236546 -6.2955112 0.27854243 5.704124 -4.472562 -3.5552948 -13.324996 -7.503278 7.207099 -5.7243385 5.151074 -2.1943157 5.765916 14.32911 8.511735 -0.29912966 -13.551962 -6.885424 12.189928 -16.67411 19.321327 -0.04368633 -1.3450568 11.682589 13.386594 -7.709838 -15.415525 3.5317607 23.676275 3.8489203 4.947031 0.86585844 18.25078 19.37172 -7.7753963 -5.310165 -5.280433 11.180065 13.142513 -8.87339 -5.3911905 8.520515 -12.61936 2.9820914 4.0507283 -1.0890502 -34.089863 2.485126 -0.5958729 -5.9081497 16.055086 8.4507885 7.62975 -14.759853 -9.174135 9.401189 -10.571922 -6.627858 7.3389435 -6.637041 13.606471 12.487638 -3.6093876 -2.6888862 -4.1908116 4.8517575 8.014204 -4.843536 -1.586832 -5.534201 8.7233715 9.115016 -0.5748637 5.4363422 4.398899 -3.3142219 -8.355475 -7.8029575 9.489126 -12.215389 -12.733386 10.632392 6.7934375 -0.47431317 13.802948 12.057586 1.563341 -2.8918126 -6.6575418 1.5332745 6.0261855 -4.158031 1.5408423 -1.4136156 -2.9079442 -12.282528 7.4477725 9.732838 -3.9564188 3.112471 1.7250712 -8.364864 6.905079 2.6534395 3.5195587 15.1850605 8.547305 -1.9754325 12.690666 -1.0603687 1.2898514 1.035744 0.92589414 -1.6910808 1.8681347 -10.893728 -8.617628 3.5871298 -18.612 -5.962407 7.4454093 -8.028324 1.2136554 -9.966715 2.958824 7.982089 4.314617 -9.512985 1.2743895 -1.5936899 7.339746 -1.5689394 2.6190836 -2.3235836 3.299544 -10.709736 -8.17112 -1.6584154 -0.3994702 -7.315843 7.5303383 0.5754962 -1.0061736 0.9808022 12.735121 5.43753 -2.4570577 3.3333561 -1.6265929 1.4976528 13.487765 -12.603197 -0.6559195 -10.395061 -0.47055644 -12.177619 -14.013814 2.177145 -13.291976 7.360208 5.636469 -0.243365 4.3155365 2.7576866 -0.6700759 -1.0695118 4.532641 13.029603 5.7060056 -4.24287 4.6464443 8.140063 1.1038858 -10.00665 -20.609962 -6.9282002 -9.490511 5.817932 9.565122 -10.577575 -2.6714034 1.3905044 16.569231 -1.1883204 1.9131657 -2.3074343 16.905313 -3.5062196 1.2128863 -9.330665 7.2663937 -0.40522775 2.5537534 8.594205	Oxidized dinoflagellate luciferin is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a member of oxidized luciferins. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an oxidized dinoflagellate luciferin(2-).
7342	0.85437196 1.6594936 -0.015480965 -2.1997654 -1.974633 -1.747457 -1.0853328 -0.19618034 -0.8761591 0.8069291 2.6954 -2.544757 1.0620961 0.84304106 -0.6248217 -0.8387468 0.22182858 -0.72464913 -3.070037 1.2420897 -1.6208177 -0.7786796 -0.20811105 -1.4573396 -2.1634705 -1.7008097 -0.104276046 3.0736825 -1.103226 -2.128995 0.98643863 -1.5747436 -2.0393095 2.2227767 2.9514477 0.90005463 -0.56355786 1.2257351 0.11802572 1.2059205 -0.18234608 1.0958681 -0.39756688 -2.035318 -1.6182989 -1.5300156 0.5192416 0.324246 0.570133 2.0829694 2.8571072 0.045286417 -0.07181266 1.1674451 1.1607742 -0.41056222 1.1266954 -0.743736 -0.7249821 -0.43260634 -1.085943 -2.6739967 0.43488872 4.126476 -0.73496586 1.4952908 1.7201153 0.7022018 1.0110064 0.6436379 -1.0402234 1.1220134 -2.9492934 -0.14547908 -1.137327 -0.42218357 -2.4891775 2.2945383 0.11890334 2.4206038 -1.7884305 0.83615845 -0.72910315 2.0995584 0.7623223 -1.4520544 -0.0148265995 0.58292454 4.1288333 -1.1726074 -1.0616748 0.38212776 -0.44508278 1.3290796 -0.25700128 1.7540237 1.2502545 0.9998639 0.3503604 0.2677093 0.4039508 -1.1191641 -0.3465568 -0.04225485 -1.6954905 -0.21906845 -0.6292147 -1.446846 -1.6242808 2.0037937 -0.45612395 -1.7328867 -2.6162496 -0.1867984 -0.036960382 0.28004465 0.0725999 1.4752789 0.7153356 0.7544957 0.73278224 0.3598527 -0.48159122 -0.21699949 0.34745866 -2.724599 3.3461306 2.2743368 1.1520554 0.94861704 2.9923537 -0.27244246 -3.2238355 2.2250457 1.062325 0.8309107 -0.2849824 1.6720487 3.1867416 1.1369505 -1.6113245 0.29250228 -2.459864 0.117162496 2.3948405 -4.3686547 -1.1045483 1.3276119 -0.9615007 0.5376543 -0.9038036 -0.1914237 -2.9336767 1.8595213 0.5962757 -0.63873994 0.6343185 2.0114877 2.5066943 -1.5162714 -2.4915984 0.40179905 -0.70565695 -2.0319514 -0.55943805 -0.82435465 3.522946 2.5943248 -2.7444167 0.5185035 0.7596986 3.3275867 -0.36450413 2.1440654 -1.0902454 -1.8060114 2.6855226 3.0496848 -2.5565982 -3.222881 1.151251 0.6114247 -1.5919282 1.1116297 0.8511064 0.43677753 -1.7565095 1.7686799 0.030753832 1.6887258 0.85732853 2.8796105 0.74284846 -1.4872252 1.1759939 -1.7884214 1.7984602 0.67080116 0.5152214 1.0866482 -1.2478343 0.04734783 0.27559984 2.7132928 -1.119519 -0.09999333 1.3175423 0.5204796 1.123807 1.584197 -0.41618514 -1.8023176 -0.055389613 -0.96352935 -0.0247446 1.7281225 -0.97035325 -0.38343507 1.9106771 1.2821747 -0.5885487 0.55579054 -1.8080087 0.8871197 -3.9099681 0.8707672 -0.96256995 1.5369236 -1.2904032 1.2248216 2.1416001 2.0163343 -1.1577804 -2.3046973 1.4098958 1.0465376 1.5369112 -0.5874213 -0.8087379 -1.1182038 -0.6599219 1.8061064 1.6385782 -0.071225405 0.21335916 -0.6164966 0.042918414 -0.18310915 -1.5271946 -0.4621081 1.161169 0.31848812 -0.06347963 -0.91444856 -0.06278555 -0.33736953 -0.06383488 -0.123667985 0.40969944 0.8967784 0.27736294 0.10815105 -1.6943034 -0.81262577 1.0760297 0.9079912 -0.111823365 0.09119147 1.0014511 -0.37607816 0.3923959 -2.126574 0.7597972 1.2230706 2.0648818 -0.30355883 0.616556 0.1350776 1.103266 -0.7904547 -2.328152 0.12577844 -1.2084432 2.1458511 2.046433 0.93274367 0.48974156 -1.3766801 0.81211466 0.70550346 2.9136765 1.1391816 2.5267425 -2.2788818 -0.30576593 -3.3942327 -1.1480993 -0.020627216 -0.23765105 1.5480943	Ethyl isobutyrate is a fatty acid methyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has a role as a metabolite. It derives from an isobutyric acid.
90659823	-8.059432 8.4134865 0.059665587 -0.4491797 1.4550855 -27.570198 4.6682396 0.7036225 11.774329 9.5267105 6.0443964 -3.9266536 -14.160503 13.718916 10.0407095 -2.6239321 12.213864 -15.007274 -39.75889 16.226643 -13.197901 -27.390623 -16.091856 -3.8830624 -14.970154 3.275957 3.997092 11.174537 3.5607798 -11.673945 4.504523 -3.6830716 1.8281933 15.195607 31.470098 5.885126 -5.8032784 15.786227 0.9611037 1.9693372 -15.223635 2.5253108 -2.8381808 0.34940606 -4.9464393 -2.0784223 1.2446885 5.3049183 -0.50280786 32.106556 13.040998 -4.5041924 19.405727 -1.5015996 25.135212 4.257758 -10.541603 17.173538 -9.032889 1.039964 7.9729457 -6.796099 3.3034036 10.127478 -12.643327 4.935722 9.19164 11.866473 3.1596491 -17.657116 1.6164246 6.6080756 -22.441305 7.2265368 -2.799824 -8.850422 -29.985426 15.970303 2.556877 10.750713 -23.630083 -10.104604 -5.187821 7.5097346 8.775309 -7.0265436 6.7022953 -2.4383457 10.917651 -4.5279546 -6.9722633 2.8856375 0.041605473 7.5605483 -7.8066616 -6.3552713 10.116896 1.8901854 4.269427 -5.858127 16.97255 -5.2854548 -18.534922 -0.5367592 16.103798 6.1130958 -4.2370214 -3.1035159 1.9151732 5.52821 -18.249111 7.7533603 0.93672395 -3.4710057 18.721857 -15.088131 -3.9214766 11.606562 15.271131 11.048916 14.734568 5.8343663 -12.080288 -8.86585 13.168313 -33.40832 31.277613 8.521447 -23.435022 9.428538 1.1273147 4.926999 -22.817112 29.615116 28.399954 4.3381286 5.729499 -11.5716505 22.29796 24.465553 -5.963232 -3.2421203 2.9983692 9.007784 28.531073 -7.405485 -11.56744 27.047781 -21.682877 -2.094782 12.780474 6.3246913 -13.724275 8.193803 0.2941853 3.6273983 26.400797 9.019621 28.136606 -11.438825 -28.805035 6.4418573 -12.766151 3.3427901 11.501264 -2.0621116 36.728405 17.607243 -19.703815 -6.6409802 12.56966 21.336502 8.3475485 -0.6598859 -5.0314116 -2.4511352 16.891403 16.165186 -5.2607007 -6.4217587 -15.889956 1.3474045 -14.582912 -0.15229514 -1.4176579 -9.136327 -0.6763436 -12.499279 5.888055 -3.1000006 10.69631 8.385839 7.1131535 10.764683 2.7065372 8.589914 3.782442 -0.55531293 5.4723024 4.5729904 -0.5854986 -4.3590693 10.732281 22.973372 7.0908737 2.1135056 -3.1734772 3.4082685 1.7388774 7.449842 1.3401542 -4.7308555 -7.37263 -7.8219714 -8.6801195 10.072568 4.1701612 -0.65456146 3.109014 -9.647039 -4.6069694 2.69079 -2.7307785 13.384731 -4.677779 -11.831302 -16.222664 3.673601 3.9084735 7.8440466 -3.9233503 2.510316 2.7679837 3.2834895 -5.0904503 -0.14856544 11.903955 -6.236337 -21.79323 -9.714065 -7.4241176 -0.55512106 -0.3864847 -6.3987217 13.253359 7.1277475 2.7202315 -10.2574835 -5.4219656 -4.2324276 6.935142 5.125973 -6.3759456 13.831247 8.47037 8.623527 4.798446 -21.401056 -5.657671 10.744868 -12.313671 -4.856196 -2.1521022 -8.384726 0.5296105 -4.0641065 14.019014 10.170678 20.090904 1.4061494 1.8779764 -5.0149617 3.0643308 -0.69396806 16.065804 15.623781 -0.1886464 -4.9051948 14.375918 11.266404 -7.3029466 -4.220236 3.9659688 7.6221633 13.369425 -12.0605345 -9.702685 -7.024774 18.500723 8.379708 5.5698133 -12.432561 22.124014 -4.262016 1.3153309 -19.511774 -6.1570244 -4.834203 8.771615 2.9271007	Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo is an amino tetrasaccharide consisting of four N-formyl-alpha-D-perosamine residues linked (1->2) throughout; forms the minimal structure for the A epitope of Brucella spp. It has a role as an epitope.
636694	7.1368494 4.086 -2.0712755 -2.5420861 -8.035229 0.06776199 -3.8425684 -2.9321513 2.9779084 8.920098 13.889525 -10.2450695 -2.944164 14.07856 3.6504502 -1.7201205 16.551277 -3.6523833 -10.491143 4.116675 -4.874571 -13.344616 -9.019837 3.683012 -11.117266 2.3159945 -3.1457481 18.645147 -0.52687246 -10.360258 3.4019253 2.8708072 -3.5701861 7.6384063 14.216787 -0.78557444 -1.3281872 4.961295 -6.519667 -0.32900852 -6.695341 4.8113885 17.870216 -7.027611 -4.634663 -1.8953688 1.9310772 -1.6248612 -2.3425462 2.7613902 6.6655664 -7.995779 4.088998 1.2942188 0.6087446 13.561544 -0.39851356 9.469708 -1.9311129 -1.7442937 10.056 -9.16975 -3.2090943 18.301416 -6.0695934 -5.1280165 4.9628363 5.8195114 2.9292192 -4.958977 -10.663695 0.30403143 -10.4454975 -4.070124 7.4591823 -4.099242 2.6502779 14.230319 5.6314535 7.591645 -2.5045621 -0.42713928 -1.6202607 12.017441 2.2579827 -6.8918242 3.3754606 -8.197898 15.198165 -5.076962 5.792216 -2.8615828 -7.429398 2.1659758 -1.60337 10.010335 -2.018583 6.660736 -8.32294 -3.122426 0.13658765 -15.112452 -6.1297464 3.4849408 7.8259463 7.4639187 -8.035825 -13.15188 -7.2570963 11.855692 -9.812174 6.7125416 3.2815225 -2.4528925 8.476786 -5.5404086 0.0861385 -4.594463 5.618252 12.098557 2.2851348 6.172127 -4.2505646 -1.4747831 12.253695 -13.989536 12.060512 3.0834136 -2.5686748 9.710923 2.2577295 -0.22774246 -12.723795 1.8565084 9.285961 5.3420753 4.990309 4.4575214 12.485373 8.879721 -8.21648 -1.2831566 0.7661947 6.0110903 -0.4850403 -8.156841 -10.524884 5.647895 -3.6124535 -2.8442287 -8.762798 -3.7207503 -9.756048 5.1675467 7.1962733 -4.0191507 3.2099617 5.045324 8.575932 -6.5828457 -2.3784542 3.2089508 -8.220454 -4.628048 -16.616537 0.5161953 11.008319 2.9144075 -7.1219525 -5.506259 0.49205512 7.328976 -1.9907349 1.0158024 -4.6843815 -5.4364977 -4.86238 8.668063 -3.0584416 2.0289295 -6.168268 5.8346753 -8.919883 0.30376032 7.8408613 1.1709459 -8.988939 6.26163 1.9952161 3.0744488 9.721147 6.310121 5.184481 -10.1152725 8.228924 0.28710258 10.744765 -2.451375 2.340017 4.270688 4.7311277 4.7381563 5.9758763 11.925815 4.322766 6.458406 9.648226 -2.522671 2.787159 6.22248 1.0656171 -2.3776047 -8.647416 -9.697998 5.4907517 1.0087456 1.516736 -2.5060334 0.64276856 7.1732326 8.889744 -8.348287 -6.4294395 -2.820655 -0.27517435 -11.772558 -2.7720437 1.7171506 1.2642272 9.293101 -1.9755126 1.0548556 4.6500335 -5.3421416 3.4712183 3.7799816 4.0118017 0.022314057 -2.500115 -13.320947 -6.827336 0.8413063 -8.283934 3.4153247 -10.455952 -3.4416628 -1.1304337 9.810739 -6.2100544 -7.6749334 2.3805375 1.4839871 -2.1424065 0.92890644 -0.8760825 12.127055 6.083716 -2.9185753 4.1419234 -1.1463143 -10.348177 4.1425276 -9.0721035 1.9866197 -5.672203 -7.0180893 2.5823455 -2.2163632 6.793855 -4.147218 1.4861953 -3.7559018 -5.037898 14.316868 9.189821 -2.5640695 -2.0577044 5.123343 -5.320007 -10.333585 -15.365625 -4.565275 -1.4682915 2.9876428 -0.30349112 -7.0460987 -17.495897 2.7691302 12.980521 5.79385 7.06721 -2.2565398 17.259563 4.2620974 -7.208621 -15.846937 0.6810423 -3.6898458 1.3926113 8.042412	17beta,21beta-epoxyhopan-3-one is a hopanoid that is hopan-3-one substituted by an epoxy group across positions 17 and 21. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a hopanoid, a cyclic terpene ketone and an epoxide.
854026	2.0334463 5.37411 -4.1345687 -0.2894438 -3.0422313 -2.323116 -4.048738 1.4429461 0.3722795 1.7933252 2.6451237 -3.405097 3.093854 10.143222 1.2193162 -1.607397 4.7681065 0.647454 -6.7971272 4.2376695 -2.702023 -3.396216 -2.6633995 -2.6065161 -2.3745947 -0.7189766 -0.5301957 6.694494 -1.2547262 -3.6246946 -0.72259206 -1.5316545 2.1771572 4.4551525 4.698147 1.8732646 1.2102859 2.1411989 -0.85326165 -1.6588585 -0.061772794 1.6666462 4.772906 -4.224717 -1.3152537 -2.6974492 3.326667 -2.3965764 -0.29279357 0.3966422 5.4134083 -2.9833498 1.7628174 2.9750497 -1.2616804 1.3065549 -1.8651465 -2.9669807 -2.1914241 0.1568971 0.3722892 0.16846754 -2.9704723 4.8522954 -1.8998258 0.60216373 -0.52407074 4.7761264 -0.28623915 -1.0165467 1.3720051 2.1206012 -2.813277 -2.8921487 0.93015474 -1.8360611 -3.6614177 6.931494 6.383296 6.2592793 0.63681793 -2.7554386 2.1601148 4.6993403 -0.6386843 -2.4975753 0.95411766 -2.7711515 6.6626554 -4.643039 -0.8507714 -1.4722533 -0.2211329 0.56636244 -1.9475932 3.3076262 -0.38400167 0.13544714 -4.19806 -0.35483167 0.14400506 -6.325581 -5.7114506 -0.6156182 4.3560114 1.0764469 1.3467238 -4.4473977 -1.3668509 2.1067078 -2.1683567 -0.5031459 -1.7825196 -2.400066 5.03362 -2.0579083 2.1827903 -1.5671153 3.0121922 4.763498 1.4956168 -0.3786202 -3.988628 -2.2977314 5.5626183 -6.519132 5.9685044 2.0109477 0.4675023 3.9825873 4.3019147 -0.6542937 -7.550368 0.8547776 8.263407 2.173287 1.1968066 0.676458 4.439874 7.13573 -0.6121891 -1.157579 -0.47458625 2.9411387 4.4293694 -3.1350389 -3.2579372 3.548631 -3.6495342 0.28996432 1.4051069 -1.1259305 -10.5805 1.1861929 0.20236497 -1.4976437 3.1981459 1.9134765 0.20176971 -5.112576 -1.498793 1.3987706 -4.395441 -1.4458927 0.18205099 -3.1334677 6.183486 3.082626 -2.7944832 -1.879391 -1.8724438 1.4164526 3.6450045 -0.9454194 0.8818426 -1.3412533 1.9212041 2.1831725 0.70283973 3.8619473 2.3516743 0.14088203 -4.1622586 -2.43357 3.3304987 -2.932539 -6.67293 2.6909907 0.86764574 0.7830364 6.2126822 2.781036 0.71964574 -2.6782346 -1.7172021 1.1906894 4.3315334 -2.676222 1.1232716 0.97280943 1.9630699 -4.787907 3.0442908 2.7268784 2.195352 2.5290265 1.6315439 -4.204067 3.957201 2.546664 0.94254076 4.4337163 1.3230379 -0.18208274 3.9033291 0.81043446 0.019460872 0.7529348 -0.28944454 -0.3469333 2.4099345 -6.766458 -2.771353 -0.21491173 -5.476442 -3.145459 1.4763992 -4.253993 0.4804498 -2.2191849 2.6233532 4.9769926 4.096468 -2.0198946 0.32876977 0.09677815 0.21132427 0.4894761 0.4070322 -2.976953 0.037575275 -5.5518074 -4.7821345 0.65369886 -2.6358771 -2.6297865 2.2908459 1.6550041 -2.0759091 -1.1648967 2.432297 3.4337325 1.3214599 1.2740242 -0.08061023 1.9228567 3.5367875 -4.000281 0.5659749 -2.8736491 -2.2781956 -0.8296834 -6.1540356 0.65191305 -6.710746 -0.8871134 0.94661176 -0.61726326 1.4091077 1.4971617 0.6383734 -0.36368734 -0.6405522 6.118397 2.4575834 -4.202688 2.9187737 4.594717 -0.86579335 -3.7709942 -7.7372026 -3.70381 -4.2584276 3.6287951 2.4191682 -4.279587 -2.8412151 0.9377195 4.522336 1.0071669 0.111954205 -0.6416205 7.1967874 -1.1900535 -0.33708614 -4.3023367 2.2516675 -1.2007402 -0.2826922 3.588259	Huperzine A is a sesquiterpene alkaloid isolated from a club moss Huperzia serrata that has been shown to exhibit neuroprotective activity. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a neuroprotective agent and a plant metabolite. It is a sesquiterpene alkaloid, a pyridone, a primary amino compound and an organic heterotricyclic compound.
6324996	2.0954309 6.7629395 2.23587 -2.5071273 -10.671802 -14.524506 -2.2425485 0.591733 11.198635 12.712191 8.092918 -8.73211 -6.533223 19.096659 6.6943583 -1.5713699 23.17528 -6.697604 -28.576483 9.837855 -7.615028 -25.893652 -9.325171 -5.4856095 -13.744194 1.1002371 2.6123183 20.920567 -2.7032952 -11.092411 1.8835529 -1.2625935 1.9888747 15.188259 17.995441 5.2919517 -0.94816256 10.722659 -8.483498 3.4815776 -10.77939 6.785066 13.585775 -7.8201637 -5.7540755 -1.5532898 3.8884125 2.0832152 -2.569674 15.539545 12.397051 -6.572489 13.682176 1.8531339 9.360714 14.524366 -1.809487 9.7061615 -2.7701335 -5.1504784 12.189663 -12.7019415 -1.5264317 18.002438 -7.067312 -7.2354817 9.26753 9.557511 0.06276539 -6.4408684 -5.0485487 6.5037065 -16.026407 3.7780862 5.7042465 -5.916765 -9.519756 15.390642 6.6866956 9.093091 -6.0206814 -4.536175 -0.76944226 10.24777 5.8090334 -6.3826566 8.680307 -1.860894 15.23138 -5.166953 0.73507977 -3.0916748 -1.846571 3.9870262 -1.1875569 7.5632453 7.9163117 10.822535 -6.6958103 -3.8212328 5.7096486 -9.563415 -10.834959 -0.3541928 10.533334 6.158842 -8.633898 -3.0754566 1.4176791 12.276869 -15.5160055 3.3715103 -1.2112566 -7.305931 12.973391 -7.6020794 -3.009884 -0.06704081 10.847273 13.283073 8.748126 3.495964 -10.717984 -4.9980273 10.472224 -22.932877 16.825174 9.268399 -10.014343 15.792816 3.8696842 1.2202127 -16.713636 8.41465 22.841536 7.5105486 4.8519354 3.165469 19.987885 16.605085 -14.687796 -2.375 1.158119 7.854467 20.476677 -17.587002 -13.955809 12.736354 -13.099871 0.8322435 3.139158 -5.34094 -20.10633 7.9780755 2.3637595 2.9982805 12.797423 11.192478 17.827988 -8.275332 -10.817451 5.787551 -10.619502 -6.1605177 -7.4121532 1.5808291 26.686438 9.819621 -14.498019 -7.047746 8.491047 17.090628 5.6187086 -1.6277719 -2.517397 -5.1003447 11.518564 16.552439 -4.845632 2.8614101 -4.6832085 0.23515621 -14.766537 -0.46572596 5.3559957 -3.7996573 -9.387371 3.2023375 3.367451 0.8247914 11.7636 8.015361 5.529486 -2.8382096 8.660971 8.369384 9.48766 -3.4022102 1.4263799 3.7590253 1.3425304 -2.9733846 8.232019 15.324357 2.1647263 4.0698857 4.2574973 -3.7330627 7.630741 9.2471 7.3926864 3.207663 -10.671103 -6.3475366 0.9750391 6.2422886 -4.0231075 2.6974113 6.1942987 -0.9352905 3.9652147 -7.7264314 -4.7562556 5.4979463 -8.520508 -16.092878 -5.089741 6.2464013 6.088785 4.717942 3.6973174 8.6530905 5.1579857 -4.763924 -0.25479013 1.4784168 10.347802 -1.8576304 -9.906212 -16.392447 -5.6390615 2.0029938 -5.1063824 -0.17823415 2.7106106 0.31002563 -0.33488232 1.89523 -6.640413 -7.1749883 5.229424 9.722565 -6.156516 4.020388 0.62582994 9.898988 5.6174364 -10.793169 -0.22129603 3.312887 -10.710444 -1.9708455 -5.547604 -0.32136378 -3.0775342 -7.0341134 9.974907 1.075322 9.0782385 -5.2774467 5.3195963 -1.8824815 -3.3244352 13.626992 16.257063 5.8660398 -3.7611592 3.8409936 1.5683681 -2.672016 -15.48717 -4.444727 -4.92778 2.1943908 8.313296 -10.9992895 -13.811069 -0.36146644 18.230406 7.95397 10.972757 -3.6953695 29.083893 0.1110976 -4.7317944 -24.032478 2.5875864 0.28250265 8.496571 10.018639	Cucurbitacin J 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is the beta-D-glucopyranosyl derivative of cucurbitacin J. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin J.
440832	-2.281915 2.7005966 -1.573179 -3.788712 1.8890893 -8.936375 -5.640647 2.405101 -2.9243956 0.8263113 7.4002957 -8.323439 1.9151362 11.817139 8.62107 0.8856194 4.839092 0.6841601 -11.617134 4.639341 -3.7619538 -6.3744836 2.6145108 -7.3205867 3.5297956 -0.18135452 -0.7513909 7.6755276 -3.0051823 -1.4346596 -0.9729595 -0.88834274 4.537129 2.976212 -1.0637615 3.6630578 0.7083899 1.3932116 0.83681786 -2.3025677 -2.477792 0.9287075 0.44735333 -6.7335687 2.421839 -1.4140011 8.774792 -4.010524 1.8908558 8.510565 6.1063538 1.3556219 2.5904927 3.8382387 -2.5755749 2.649236 -7.8050575 -3.720312 -2.7206714 -0.69296646 -4.1360593 -3.1322517 -1.9143109 0.9253849 -0.27716154 -1.4027464 0.5337435 1.2661512 -3.0088356 4.451451 4.8423824 -0.25641656 -0.16092333 1.3233445 -3.3448977 -4.4903517 -6.902632 10.482433 8.78775 6.609607 2.3571227 -4.5341253 -0.13767214 -0.89760125 0.6146248 -1.5111941 0.37043798 -3.3839517 10.293952 -3.9030395 -0.2150179 -8.943783 -0.8460004 -0.5510658 2.5396438 1.387223 1.3055702 0.8705742 -7.415279 1.0998609 0.9449291 -7.3798757 -8.565732 -3.2045238 6.643796 0.9454967 -1.335391 -3.192078 3.3920536 -3.197181 -5.525946 -2.7307794 -2.683593 -0.97190166 9.03066 -5.676196 2.6981995 -1.263726 2.5091956 7.8033705 3.919979 -0.16838443 -6.0723557 -2.7066414 8.943744 -6.314817 2.8942382 7.634992 -4.4374957 0.7231029 2.0508792 1.621088 -8.277126 -2.0389354 10.553514 6.3736353 -2.864813 -6.1657267 4.281752 6.7212553 -3.320431 -1.6700672 -1.7713981 4.8541727 11.71818 -7.662328 -1.0919545 -0.095687315 -6.972035 1.2964683 10.151119 -3.7731903 -14.325148 3.0483582 -4.1415954 3.8629231 6.056816 0.80494595 -1.8212242 -8.657489 -1.4909483 0.28940868 -0.59624195 -3.404784 9.095076 -2.8340936 11.273332 3.478448 -0.716914 -5.6642017 -0.6376657 2.3767753 7.609272 -2.5345094 2.592571 -0.9605239 4.923014 -0.44234815 -4.979947 3.4373755 5.0317125 -2.7536185 -9.845989 -3.5098138 4.4704685 -1.5753412 -5.8902364 2.3416364 -1.4629995 2.2973096 6.1186514 -1.3409714 0.5909944 0.39759383 -8.312815 -1.1211057 4.622263 -2.3945658 -2.1974943 -3.0954032 2.8482203 -10.267942 2.8413963 1.1187057 -0.8511635 -1.1577266 -1.7253563 -1.436727 6.1982555 2.171507 -1.5232708 7.5477157 0.29661655 0.22360936 4.0663676 0.9524016 -1.6328623 4.7367063 -0.7690351 -4.8429723 1.960033 -8.889246 -5.715989 -2.5054364 -5.8467174 -0.83962506 7.14279 -3.3968978 1.1332442 -5.2628174 4.3733625 9.496982 3.4459898 -1.7207642 -4.895971 -0.84278774 -3.6420047 2.182112 0.25506315 -3.0826306 1.0080705 -6.1211877 -4.77738 0.48988023 2.2992733 -1.820468 2.2558148 -1.1524011 -2.423438 2.5275614 0.2350013 6.921363 2.875688 2.3057663 -4.064888 -0.6928972 2.9706306 -6.004587 0.9959937 -6.396129 -0.46522436 -5.0023074 -5.4197664 4.4373665 -8.544811 -0.18581858 -0.46915823 1.0219375 0.3067109 5.717504 3.5222688 -2.8759134 -1.5870101 12.116074 9.1388645 -2.46797 4.4629636 6.363083 2.9590337 0.24655199 -7.687363 -7.663802 -4.120021 6.6824455 5.7742114 -5.3548346 4.8457747 -0.9180144 6.9157586 1.7841693 0.47373247 0.91166973 6.2407665 -1.7785715 2.2281637 -4.1922665 3.9212623 -3.7700145 2.8172631 2.8757484	Pelargonidin is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has a role as a plant metabolite. It is a conjugate acid of a pelargonidin(1-).
439231	-0.43779147 1.8548906 -0.83699834 -0.53234106 -1.9968737 -1.7674937 -0.91884625 0.24321786 -1.5815861 0.86676943 2.0806816 -1.9174047 0.21992573 1.872519 -0.0030630976 -0.52566695 0.52491874 -0.17618544 -3.473704 0.9338923 -1.6465576 -1.29156 -0.7691352 -0.60730374 -2.060913 -0.18285203 0.6253702 2.3150399 -0.5960322 -1.052291 0.30491108 -1.0936385 -0.81067526 1.5687487 2.8833652 2.3448918 0.1748901 0.08435592 -0.7898092 0.83667815 -0.03290467 -0.6963508 -0.49940252 -0.52445966 -1.3927417 0.48183048 1.0365678 -0.04897958 -0.44053477 1.3109273 1.8620862 0.3993873 0.73728555 0.35460284 0.3774907 0.5741931 -0.017358258 0.30551976 -0.30289066 -0.73364145 -0.02569832 -1.4263568 0.9547062 2.0532126 -1.064349 0.75421494 1.6784534 1.0339313 0.30526978 -1.3721049 0.7506486 1.6756685 -1.0858781 -0.17728233 -0.51422906 0.011533931 -1.3162417 1.3470047 0.60502595 2.0725555 -1.2605855 -0.5570975 0.22004983 1.2971803 0.3434016 -1.5969361 -0.019048698 -0.35430306 2.0722659 -0.6487861 -0.55774605 -0.6561092 0.11334996 0.23223774 -0.2665909 1.4467254 -0.12921771 0.3738359 -0.8799132 -0.025790527 0.8541823 -0.65374714 -0.999097 -1.1006606 -0.07733634 -0.31278604 -1.4374652 0.952304 0.21904336 -0.25035727 -1.6333871 -1.6301156 -1.6233611 -0.45728666 0.1230793 -0.16183415 -0.9394913 1.411669 0.56085896 1.3104912 0.70117974 0.7066774 -0.42769957 0.092582814 0.3355075 -1.8615406 1.9577472 2.0290468 -1.0783498 -0.215661 1.6282545 0.052209213 -1.381715 -0.07093902 0.696702 -0.9890631 -0.105580136 -0.1810056 2.0992544 0.31581962 -0.186575 -0.19647421 -0.29180652 1.4459584 1.3882314 -2.1861134 -0.6180811 0.89358896 -0.6199399 -0.7936586 -0.049076445 -0.6404386 -2.5029614 0.774364 0.9750844 -0.3929149 0.33364654 0.7100968 1.1110709 -0.7647291 -1.0359488 1.5011842 0.50066006 -1.221161 0.69660753 0.1979662 1.263365 0.62380624 -0.116362736 -0.43555948 -0.69377565 2.5933628 -0.017619923 -0.3519863 -0.9757818 -0.12274693 1.7394226 1.1409296 -1.090415 -1.9811878 0.0143279135 -0.19468337 -1.6836879 0.42709857 0.7283578 0.09600898 -0.5856281 0.017321587 0.94791913 0.72807765 1.0325394 1.8203952 0.88587165 -1.0603709 0.602262 0.5395831 1.1597366 0.32185334 0.40039068 0.2545305 0.08896299 0.58630073 0.716182 0.61459494 0.83057034 0.57266223 0.14326653 -0.06432532 1.5541537 -0.10448478 0.9696269 -0.18870166 0.20917453 -0.3849048 -0.28210065 -0.17948072 0.63051134 -0.15854982 0.45141202 -0.5380173 -0.64149874 0.40063015 -0.31204903 0.52239245 -1.0612354 0.5531882 -0.9202987 0.35583743 -1.4440113 1.4195822 0.28614885 0.6718799 -0.059624977 -0.14959057 1.6581068 -1.1370666 0.08777252 -0.83126456 -0.98873353 -1.509207 -1.2987765 0.106734425 0.81738615 -0.47606617 1.1650622 0.77254057 -1.4742801 0.13027269 -0.96403 0.8488014 1.1914936 0.44587097 0.4487161 1.3651311 0.2889163 -1.0391098 1.0464103 -0.04619319 -0.05517487 0.9218575 0.42322144 -0.60913235 -0.80615866 -0.45023522 -0.553256 0.9440415 1.8968502 0.12500857 1.3899221 -0.20538989 0.17025596 -0.9938536 -1.3176916 -0.01631324 1.1777611 1.1892236 0.9117786 0.7142512 0.77357745 -0.42440525 -2.0422332 0.8640149 -0.7457372 1.611723 1.9819943 0.110172786 -1.077848 0.31908405 1.4121537 1.2308635 0.86737794 -0.06967452 1.7067691 -1.7872647 -0.94931084 -0.95421296 -1.2576368 0.04408049 0.5950597 0.011724114	(S)-lactaldehyde is a lactaldehyde. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite.
71581025	1.84532 7.367472 -0.90983665 -4.490978 -2.265688 -8.834234 -2.9775827 3.2156627 -1.7087978 4.288975 2.3142486 -6.8278174 -1.9826956 3.5834644 0.23433687 0.10573565 4.490749 -0.7323413 -12.468937 5.6098676 -5.968968 -9.579984 -4.1640334 -8.567868 -5.6741586 5.7906747 4.6568146 10.291088 -2.4305806 -5.508984 -0.5196103 -4.1648564 -0.5473494 7.715217 10.023686 4.8475094 -1.9273698 7.265893 -3.6711166 4.2258124 -4.7408257 -2.083156 2.0610247 0.04195477 -8.347365 -0.088194855 -0.23721445 2.9771779 -1.4705793 8.17937 5.5518885 0.53914356 5.8313494 3.0930858 4.5172186 -0.70875883 1.0772922 2.9738934 0.11473164 -3.5984519 1.6462022 -8.436079 2.6484237 9.7193775 -1.1369842 -2.7842638 3.5762744 2.528022 2.002313 -5.4062696 2.1175299 5.8768234 -7.1207747 2.292295 -0.09960426 -1.6098204 -7.0144587 6.9395814 2.6601517 3.3285146 -5.7528634 -4.5277095 0.9460433 5.475023 3.1411548 -5.2122374 1.7525291 0.9403582 9.277033 -4.293303 0.46171176 1.0563447 3.666835 0.49794793 -1.1494534 2.785646 -0.04760398 -0.55690265 -1.8696587 -1.3096936 4.6728854 -1.1672179 -7.3046317 -5.1231084 1.6695591 3.009015 -5.6343346 1.440431 0.61944926 6.470433 -6.326699 -2.0386782 -5.2841344 -1.4344431 3.2504156 -3.8607306 -2.6699247 5.410745 4.279702 6.5970635 6.26803 2.3264785 -5.3529296 -0.509622 3.9741411 -11.204605 8.714777 8.956806 -7.5032463 4.096527 6.9098024 -0.51073885 -7.3503523 3.4148629 9.140333 -2.1075885 1.7598519 1.7231193 12.608577 3.7479863 -2.7521675 0.22404376 0.50546753 7.035625 8.596955 -9.911298 -4.3693027 7.588611 -6.646957 2.1317568 1.9289216 -0.32520032 -10.413314 2.5481896 -1.0438926 0.9819319 7.853978 8.474338 11.413062 -4.5734363 -12.247291 2.7563472 -2.3394537 -5.3178105 1.287443 -1.8782254 10.220344 5.8215475 -5.8706665 2.3493452 -0.2981768 8.049252 1.717826 0.50953424 -1.9856682 -0.24367428 10.570165 7.8828816 -5.6152062 -5.173933 1.3825858 -0.2678854 -9.774527 1.7650399 6.1851287 2.1113703 -2.9816837 -2.902985 3.7358832 6.1303053 6.336309 9.004651 1.1876132 -3.3774145 0.23631963 5.1835785 5.2286043 4.241319 3.3742783 0.9433645 -0.8634278 0.82442206 3.7261622 4.3066263 3.1025229 -2.7370908 0.5264945 -2.3429847 2.8152335 1.8044962 3.2780132 0.9763401 0.32112044 -5.9048743 1.6947929 1.3010147 -2.912609 -4.196707 3.8736303 -4.0293503 -0.28376997 2.6335526 -2.7889454 6.1959386 -10.425731 -1.0860507 -6.109976 4.1461115 -3.6179857 3.632969 3.8952303 0.42268777 -1.599149 -2.6532283 2.0952237 -1.0856943 7.944356 -0.68813777 -5.434805 -5.3589807 -2.7950613 -0.34939978 -0.08490223 -0.9575344 5.2219467 0.1440616 -3.1048186 -1.1180986 -3.769317 1.047809 8.073797 1.9295986 -3.711771 3.842031 1.9912227 -1.1216261 7.9729867 -4.3473434 -5.5353327 -0.6515942 0.60006064 -5.445198 -1.776982 -1.1123383 1.6034131 2.1193426 6.173586 -3.364708 6.434816 -3.4868925 -2.3569942 0.33828208 0.85219073 0.5358448 6.4102798 7.686099 -1.3634342 -3.1848154 1.1093259 -2.7976282 -5.2629204 1.4514502 1.2663758 0.44519877 5.579832 -2.223715 -3.7774749 -1.6054326 7.797535 1.7858884 4.304562 -2.2069795 9.791749 -3.2071605 -1.092409 -9.643534 2.6183562 -0.6652745 4.4345345 4.4665627	19-hydroxy-2,3-dinor-6-oxoprostaglandin F1alpha is a prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a 2,3-dinor-6-oxoprostaglandin F1alpha.
10247670	-1.3883921 4.143233 -2.7270103 -1.673834 0.007651467 -9.641821 -8.346139 0.054588854 0.23698314 3.970287 7.426789 -7.635946 -0.54027295 12.703159 6.218034 2.8894165 5.363912 0.32297584 -13.142283 7.723317 -3.5133634 -6.174475 -5.3954644 -6.1668496 -3.3192873 0.4584306 -3.2204823 12.419547 0.7948855 -0.92251146 6.8570566 -3.2877247 6.337625 5.461375 4.0344586 1.0446081 0.1613504 3.9603562 -3.7915673 -5.911548 -6.6660943 5.123613 1.463572 -3.2238002 3.8889263 -9.467178 9.725104 -6.238236 -0.71227145 9.2012 7.2490387 -5.3216295 6.71236 2.6096034 1.923254 2.5267694 -7.512609 -0.38571733 -4.8251348 -0.46558696 -0.7249802 -4.7808676 -5.439069 7.274755 0.8333535 -4.9641037 4.5416603 2.4353995 2.0998905 -0.44813251 -0.4853012 -0.29411423 1.4323868 2.3333392 1.2966639 -4.3551717 -10.87146 13.22537 8.930615 3.3772948 -0.3977103 -4.3982115 1.4143233 -1.0162925 0.041835263 -4.7761474 0.75740886 -6.1073246 14.112946 -5.3651004 -1.1589112 -6.6418858 -0.880899 -0.8254267 -3.958247 2.503055 1.3904825 -0.55662835 -2.8946726 -2.186639 1.8093046 -10.116902 -10.030716 -4.0080333 10.426716 4.9133716 -1.8203031 -7.8111696 2.9965622 2.6108143 -4.915029 -0.9671063 -1.2969856 -0.6192978 13.705564 -6.453687 -1.0046443 -0.004651092 5.3264084 5.2292385 4.443462 2.1156063 -4.889781 -2.0177622 11.076878 -13.75425 8.024681 9.032202 -6.55063 4.044245 -0.03958969 1.7683988 -9.667912 2.0336924 11.060308 7.421725 2.482781 -3.1113813 3.9575598 8.647484 -1.2564616 -0.2093533 0.55084145 5.0575433 7.6085773 -7.376652 -0.5992187 2.846523 -10.336293 0.9143923 5.7330265 -2.843812 -11.456842 2.23816 -1.4057487 3.1932685 8.910612 -0.2794396 1.6454318 -8.454149 -7.3390393 -1.2429643 -1.9243973 -4.7301245 5.985779 -2.585479 12.679003 6.2594266 -4.5140243 -6.72131 0.42799222 3.076522 7.6803074 -3.0690207 0.3389659 -1.9564955 4.113788 4.070485 -5.279765 5.03729 -0.14765078 1.3125201 -12.199474 -4.176149 4.9439044 -0.15312356 -0.55450016 -2.113784 1.537583 1.1332983 4.686499 -3.3789687 1.5682743 2.1741602 -5.443786 -0.17427504 5.5052943 -2.0932765 0.3738097 -0.3112055 3.5401046 -5.3428364 3.5171404 7.4652724 5.111674 0.35633692 -1.663673 -2.0970657 3.3737214 3.8345053 -1.1761732 0.8565664 -0.52494586 -5.77302 2.4298558 5.4271026 3.2095952 2.0986485 -3.3126464 -4.0335546 6.83425 -11.555713 -7.912573 -1.1396306 -4.6942096 -4.8617063 3.9951732 -2.115069 0.5633301 -3.8146183 4.594899 6.6172557 4.870826 0.83296126 -1.6311884 1.2602015 -4.2562346 4.6237116 -3.729283 -3.6205094 -0.20816296 -8.662616 -7.005074 1.5601995 2.7337222 -2.1970003 3.6482913 0.53273606 -4.671112 -1.2584237 2.9343941 7.801862 4.2720394 3.1023414 -4.8651037 1.7850099 4.0917954 -9.173632 -2.446355 -4.106423 -4.321578 -4.7238274 -3.4631565 3.0695837 -9.230316 -2.3527722 -4.0839696 0.7644696 1.0434294 6.383883 1.6726891 -5.4944477 0.50793743 7.1399837 14.152222 -3.322966 5.052307 4.1438537 0.011346012 2.0529683 -12.175131 -7.191912 -6.0725055 10.045555 5.636891 -8.379477 -1.181112 -4.129936 9.537396 0.9025717 -0.36982265 -0.63048226 11.5569315 -3.4374115 4.2634835 -8.488588 0.9934905 -5.7398067 1.1931331 6.633148	4-[(1S,3aR,4S,6aR)-4-(1,3-benzodioxol-5-yl)tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol is a furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has a role as a plant metabolite. It is a furofuran, a lignan, a member of benzodioxoles, an aromatic ether and a member of phenols.
26447	1.1775303 1.8788812 -2.3954277 -0.9233116 -2.780287 -1.2586129 -1.8693135 -1.0756532 0.19177212 1.463756 0.6074765 -1.6559874 -1.0263478 5.3972173 -0.8069494 0.33981878 2.9367948 -0.78697324 -4.150074 2.5594661 -3.7409222 -2.7619066 -2.8566792 -0.7150349 -3.1767564 -0.15813546 -0.44365427 6.3924713 -0.32536936 -1.8150549 1.4892708 -0.17092797 -1.0103228 3.1430364 5.847781 0.24981064 -0.77020526 0.71176004 -3.2570689 -0.38598192 -1.0192524 0.8430686 2.8223093 -0.78944385 -1.5507209 -2.6829166 2.226425 -0.55632716 0.35034382 2.6804526 3.3266332 -1.2355943 1.8239557 0.14723113 0.1600582 2.2240005 1.0011028 1.0111258 -1.2217159 -0.52853745 0.8347413 -2.511501 -0.010438077 4.7611613 -1.484528 -0.57530135 1.7562337 3.208481 1.0442269 -1.569338 -2.0159204 2.90164 -2.9775088 -1.942888 1.0988971 -2.397485 -1.9979233 4.7482266 2.116912 3.0760145 -1.948594 -0.19383988 0.30325416 3.48608 1.3358393 -3.3184774 1.5701319 -2.6746793 5.9222355 -3.716508 -0.31802398 -1.0189543 -1.2620628 0.5276608 -2.2083302 3.1770046 -1.5298104 1.5978677 -0.7856753 -0.70750386 0.46982253 -3.9673877 -3.1632547 -0.004484594 3.5970533 0.83726645 -2.6406624 -1.8102579 -2.9406297 2.7710547 -2.4881365 -2.0816233 -0.1680495 -0.56681055 2.598114 -2.2415702 0.6713632 0.77332795 2.3742902 2.2886279 0.46479553 1.0824097 -1.1307781 0.0028553456 2.496704 -4.5337386 5.3485823 2.010135 -1.4679857 2.447013 3.1889172 0.1417264 -4.902989 1.3655142 3.8130913 0.21190052 2.3195379 2.756266 2.6781702 3.3739882 -1.5527016 -0.5265379 -2.1909277 1.5057296 0.17724675 -1.1501122 -1.9883779 2.9210937 -2.3028376 -0.26657343 -1.4266194 -0.93031025 -4.2922354 2.1226294 1.1400266 -2.7518542 1.910108 0.98547536 1.7329199 -2.8531077 -2.6665728 0.68570256 -2.6197019 -1.9240712 -2.9413924 -1.7378061 3.7568603 1.7873589 -0.9997182 -1.5942602 -1.2668822 2.9558084 0.29982874 0.24845293 -2.1601572 -2.345741 -0.28059274 3.55113 -1.3056021 0.11813697 0.044900566 1.5877789 -1.744109 0.5457088 1.6244049 -1.2714139 -0.41024366 1.3783277 1.1815773 1.8251786 1.9471672 2.976068 1.9802341 -2.176443 0.8346275 0.0042715073 1.669195 0.52105075 1.026287 2.0706599 1.3776877 0.06561053 1.8069793 3.1156974 1.207599 2.5597672 0.8271482 -0.967649 0.017640144 1.030646 1.5101022 -1.4213059 -0.92119944 -0.6309031 0.20675439 2.0650635 1.0603335 -1.2639658 -1.9324445 -0.15891291 1.0527564 -2.7399433 -0.59604645 -0.04018474 -0.7087718 -1.7691364 -1.5076724 -0.36474383 -1.9552319 0.92993057 0.29858455 -0.46302804 1.8838751 -0.43294343 1.5228639 0.26225615 0.78887737 0.37467635 0.17927076 -2.4037657 -2.5113077 -0.9144522 -0.5262748 0.52213615 -0.94071335 -0.10323645 -0.18295869 1.1573144 -0.7580639 -2.7949886 2.1302385 0.33712584 0.12787062 2.0524795 -0.1586818 1.3766378 2.8819983 -1.3410149 0.003345208 1.000909 -1.9785435 1.002473 -3.5094032 0.14733227 -2.6503098 -0.31505656 0.88667256 -1.0428263 1.9356529 1.1941661 -0.382509 -2.3546097 -1.8713347 1.2151382 2.6368258 -1.7090828 0.74218637 -0.43399227 -1.1669492 -2.9853823 -5.120741 -1.1529051 -1.0383395 2.675952 0.95424974 -3.000986 -4.106902 -0.6711345 3.7224097 1.623093 0.13298365 -1.2276673 5.232535 -2.5019357 -2.1443584 -5.1060724 -0.28198075 -1.677165 -1.0076345 2.5091262	(-)-menthone is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2S,5R-stereoisomer). It is an enantiomer of a (+)-menthone.
11401201	2.1594467 0.32637578 0.86864805 -0.93817294 -6.5316477 -0.017306864 -0.027158469 1.3980424 -1.9027653 6.6201186 4.743277 0.6269291 3.7684398 4.8827395 1.8143824 -0.9909408 9.5048485 -0.05456683 -6.503605 1.3105956 -2.63264 -1.7500848 0.53653395 -5.4616528 -6.213638 -1.3421891 2.6987138 9.497232 -3.1638932 -1.1235512 -1.530354 0.3774738 0.8690584 5.6614213 5.7648544 3.3749602 3.6088285 1.9255168 -0.9712525 1.9684536 0.7462368 -1.8891313 0.9962034 -2.8770602 -1.9366455 -0.48343766 2.896094 -1.6245087 -0.9297551 1.8269641 3.3643644 0.43244618 4.7113566 1.0915389 2.4501588 4.8547974 -1.0559783 0.9342066 0.47011012 -2.541661 3.1093955 -3.8751245 0.375669 7.2587433 1.0975224 -1.5953715 2.323973 0.04941103 3.9996312 -3.011037 0.9205057 3.4923096 -4.5517287 3.5168085 0.7834783 1.8755968 -4.6606007 3.2251549 2.843068 0.80859816 -1.7989914 1.6226345 2.547919 4.1332846 1.5316284 -1.7752491 0.39993155 0.15009627 4.5176086 -1.6519986 -0.92872643 -0.4280355 3.6107302 1.6903894 -0.42001253 1.3819581 1.7513779 1.720277 1.8288121 1.7960083 3.0646927 0.4015598 0.40905824 -0.627117 -2.116152 1.4851362 -2.977896 2.3666391 3.6802108 5.2282915 -3.7086248 -2.4680014 -5.906923 -4.2704268 -3.9903316 1.1317788 -3.4437184 0.2936246 1.9837419 2.7501485 1.6335241 -0.12747988 2.187267 -1.0843403 0.24451041 -6.5227766 2.4769528 2.969333 -2.176181 5.897902 1.4482927 -5.0284395 -4.3594275 0.59751666 1.6681247 -0.9979015 -0.11477612 2.5131526 4.748072 1.3518511 -5.0542283 -1.1484241 1.9068861 3.6650891 5.0320525 -8.2153225 -3.2733495 3.794489 -4.7711797 1.1030335 -1.6242372 -3.1524498 -5.855922 5.0448384 0.37643778 0.9140337 -3.1159115 5.2642956 5.2697983 -1.380733 -1.1555703 3.5174875 -1.668734 -2.6756876 -1.8679647 2.7098176 3.0479581 6.036678 -1.8940222 -0.583557 1.4189618 5.460557 -1.3922286 0.02202925 1.0805954 -2.0110924 6.111234 2.9733121 -0.9890088 1.8854958 3.202547 -2.2445261 -1.1145399 0.6024556 2.0084097 -1.0397172 -4.282305 -0.055824235 0.622972 0.95169157 2.054224 3.034723 1.8753735 -2.246895 4.8522053 5.549973 2.962573 -3.113415 2.6383295 2.5040967 -0.32992217 0.33812058 2.633876 -0.040636204 -2.3003736 -0.7964059 -1.0951397 -4.055086 2.0408075 -1.3866458 2.3105013 2.917302 0.2507374 -1.7816402 1.9559687 0.7017764 -0.34964168 0.2206001 4.337334 2.1467128 1.516096 1.3203999 -0.52792066 1.7499851 -6.856326 -0.5032004 -2.2839236 1.4877367 0.7454543 1.2468061 2.591282 2.66316 2.721725 -1.8851963 0.82155746 -0.7233173 2.7572439 -1.369349 -2.2000494 -4.822515 0.41882756 1.6798 2.5634108 -3.3976421 -0.26832706 3.8305373 -1.0718411 -1.2659446 -2.7842436 2.0414555 1.7492609 5.079596 2.2093759 1.8139155 -0.1347557 -1.0563391 2.2175078 -2.1932945 -1.6691533 0.7928593 -0.5237986 2.2545586 -3.2048213 -4.4030795 -1.3450748 -0.16889045 4.6425567 -0.73969835 3.2242246 -0.14575921 -2.2224953 -1.5115417 0.48480105 1.9028515 1.0759819 -0.5343794 -2.0786855 4.0343437 0.94536185 -2.5681946 -7.1777067 1.4415287 -7.1591253 0.6022764 1.7942748 -0.093402505 -3.602613 -2.5212715 4.398431 4.4873705 3.0430474 0.8674256 5.8612003 -1.2927694 -0.5833796 -2.6412904 0.55900884 5.517476 1.3956386 0.25495985	Linalool 7-hydroperoxide is linalool hydroperoxide where the hydroperoxy group is located at position 7 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen.
91848617	-3.1146674 9.135743 5.304342 0.048864722 1.4529796 -25.520638 2.7442958 -0.9103109 15.638688 5.003964 -1.2253897 -6.7189736 -11.191504 7.7950153 5.781285 -2.4335935 6.299105 -10.587128 -30.132658 13.6656065 -6.735955 -20.018457 -13.78486 -6.828533 -11.971498 3.5593352 3.4341993 6.9844365 2.3248906 -8.518954 2.3063667 -1.6875767 4.714552 11.292581 21.092031 1.1073952 -5.6031604 12.362274 3.6891623 0.5563054 -14.3386545 5.2294884 -1.7909923 2.019183 -4.4459014 0.4269253 -0.45201397 7.6967883 -1.5013603 26.060146 9.116861 -3.3040345 12.081113 1.205052 19.586191 0.63758934 -4.4665227 11.784417 -3.678255 -2.3027701 6.0026093 -9.380908 1.6158606 6.7340517 -7.8058996 0.1854102 5.3603477 5.1280384 -1.6367308 -10.184995 2.0107474 6.065062 -12.369508 5.7915244 0.9503615 -7.1799827 -20.428148 14.11303 -2.0642078 2.7312725 -11.514849 -10.057995 -6.476679 3.4475088 6.1779656 -2.6899168 11.844486 3.3252175 9.617273 -4.741206 -1.8115056 -0.97490835 0.35328722 4.7667747 -1.729304 -5.25643 12.165842 3.6105592 -0.18271379 -4.6254063 11.336966 -0.56870854 -17.2896 -0.8494133 11.707889 4.842627 -0.74781704 2.3144624 2.7762098 5.9149375 -9.153041 6.986554 4.7728696 -2.962279 18.089638 -11.863496 -5.248026 6.417737 13.234819 9.401902 11.744186 3.0952225 -14.662902 -5.233969 7.2284355 -24.139622 19.62323 10.427164 -15.622943 11.032437 -0.16798297 6.153544 -14.802659 18.983671 27.21078 5.338807 7.111622 -3.6509159 19.48944 16.844427 -8.88366 0.45919544 4.6151333 5.0614786 27.886003 -9.387511 -10.223024 19.89852 -15.557586 2.6369572 12.013369 4.455835 -12.50964 5.158467 -0.2749085 7.9024467 22.314812 11.86329 24.353306 -6.159752 -22.77968 1.7471582 -10.56255 -1.6396074 7.4908185 -3.4750144 34.95737 9.742088 -12.417604 0.26237115 10.413941 13.820083 10.556459 -3.1426013 -3.271642 1.7016083 16.93712 15.474014 -3.893369 -1.178582 -12.994357 2.421883 -13.173114 0.19743264 2.2575126 -4.347626 4.2017746 -10.6934805 2.9823284 -2.026249 9.487815 6.672316 3.3791075 7.5040283 1.4632102 9.792824 2.006928 2.0801585 2.6988566 2.1890492 -0.12988085 -2.2523623 6.5921674 15.7337 6.1109457 -1.6432999 -2.8338642 0.11181277 -0.5626892 9.608048 3.4558644 -2.8007247 -9.577868 -4.3684587 -6.5466013 11.012407 -3.494059 0.46067303 6.88006 -8.245537 -2.3859508 -1.209079 -1.5067205 11.817701 -4.7668157 -11.985454 -12.397449 2.9916325 5.7466426 4.87609 0.713871 2.5654368 3.2086537 2.3430226 -3.4249485 1.583965 14.178307 -0.44055158 -16.509117 -7.900653 -4.7415442 -2.9880693 -1.9405127 -2.3013499 11.181846 2.7628036 1.6942154 -9.327546 -2.932353 -2.5769095 4.1418476 4.733417 -7.479296 7.6377516 8.4688 11.744831 0.09191017 -18.433561 -8.8854265 4.3208756 -8.9941225 -7.168173 2.973497 -0.79703015 2.3934867 -5.042867 9.627185 5.8053846 11.213934 -2.0014503 0.5285086 1.7310604 1.7778852 0.97686505 18.441828 18.734833 -1.5245181 -8.499406 9.432154 8.231966 1.1006746 -4.088942 2.6045403 -0.40115923 12.014606 -11.009211 -6.981987 -5.6630425 14.621137 4.730984 5.919791 -7.931338 22.487738 -1.6999586 5.623693 -18.213314 -2.9404764 -4.633199 10.0967455 5.6487856	Beta-D-GlcpNAc-(1->6)-alpha-D-Manp-(1->6)-alpha-D-Manp is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
122920	2.4136586 5.9617157 1.5479379 -3.2951727 -0.63710624 -3.6857545 -3.5251575 2.7272637 -2.252738 2.3597877 4.4378757 -3.0928574 1.145788 -2.1823878 -1.4444399 -2.544189 1.709233 1.6762593 -6.3988667 0.5212076 -3.1247914 -2.3572419 0.8983647 -4.482774 -2.1133823 0.21951291 0.669765 3.8493857 -3.6351268 -5.198247 0.17880616 -3.7401958 -2.6371238 3.8253157 3.4380057 2.6018026 -0.7859765 5.630393 0.06623794 3.6518888 -2.1426399 -0.3707757 -0.6918806 -3.6986794 -4.871566 0.11570123 -0.622192 2.9469585 -0.3522632 4.277004 4.535027 2.1678524 2.5189137 3.1639025 2.6321611 -1.4078426 2.3081005 -0.841454 -1.6177161 -1.5635856 -0.612916 -5.827864 2.2622223 6.555828 0.8783743 0.97794366 2.3991103 -2.0957088 4.0307875 1.5731118 0.29058266 1.316795 -4.9306192 1.9900103 -2.2102535 -0.14513844 -3.6114712 3.8904068 1.4298962 2.6422687 -3.1009812 -1.250459 -0.22268857 3.7124557 1.7867785 -1.0402339 2.1313787 4.0360155 7.3529387 -3.3970132 0.9690384 1.8920836 1.1903335 1.0476043 0.26479024 1.3337134 3.0107617 -0.8041071 3.440803 0.92158717 2.5296032 0.3412974 -2.7402446 -1.6711047 -4.7577753 0.8999874 -0.28745353 -1.2501477 -1.0843666 4.577715 -1.6110615 -1.2391728 -5.374064 -0.9541092 0.1320423 1.5141405 -1.7362138 3.0003233 2.8946252 2.3528094 4.6566024 0.31066942 -2.386686 -1.8866402 2.1982336 -6.736076 5.198902 6.054729 1.1347895 4.8079305 5.6458006 -1.1134541 -3.8879309 4.204805 5.533456 0.6494258 -0.34976658 2.4296088 8.206003 2.6050367 -3.2591984 -0.6898587 -2.4071271 2.3831568 6.6233926 -8.982113 -1.1349819 4.5389743 -3.807508 2.2028701 1.2226012 1.2645657 -5.4226418 1.334074 -1.3298819 1.1937009 4.975174 6.312709 8.919035 -2.5133495 -8.492091 0.8038832 -2.9719455 -4.288397 3.682621 -1.5522381 6.495369 3.9268637 -5.3891363 4.009362 3.9154522 6.17472 -0.16987611 1.5127141 -1.77358 0.1832748 8.147526 5.0414543 -4.871273 -6.2184963 1.3294119 0.19681977 -4.3577704 2.0575519 3.827054 1.7156904 -1.4481982 2.2090015 1.4935985 3.3932948 1.0401903 7.332037 0.5968095 0.18814982 0.70163685 -1.2036744 3.1713119 3.9221015 0.84908587 0.98477507 -3.478799 -0.8905868 1.329529 3.8761404 0.20582902 -1.1366967 0.5493288 1.042054 0.40510106 3.1882443 -1.8090664 -0.7464459 2.511815 -3.627253 0.34757525 1.3914447 -2.8551028 -2.799223 5.646381 -0.57307893 -1.3446676 4.0717793 -3.7030046 4.374064 -9.654089 1.2931502 -2.2926025 2.8351018 -3.3164256 1.1957942 2.6593022 2.0264943 -2.0987859 -5.517262 2.1467211 1.5493648 7.074253 -0.7719157 -3.9320712 -1.8453348 0.6436486 0.993285 2.3901694 -1.4064754 3.0119288 -0.59330136 0.70478827 0.17378409 -1.4994203 3.0075202 3.8904142 0.7889843 -1.1146834 -0.99158514 0.9917071 -2.1053686 4.126679 -2.997192 -1.7874687 -1.3528502 3.0309527 -3.5974817 -0.5607325 -3.4600039 3.6219766 0.58195496 -0.5439477 -1.8713157 3.9652522 -2.7505193 -0.5441582 -1.5356163 2.0216575 1.8372129 3.660412 5.6236005 -2.1294394 -2.898685 3.3902802 0.15104283 -2.7160397 0.50918764 -0.9225674 0.44792938 5.777681 1.9275765 1.8018973 -3.2535596 3.746246 1.7419125 6.2403703 1.4175851 6.851266 -2.3422866 2.483513 -5.6423497 0.5301902 -0.32846957 2.1812763 3.5443072	1,3-dibutyrin is a dibutyrin resulting from the condensation of both of the primary hydroxy groups of glycerol with butyric acid. It is a dibutyrin and a secondary alcohol.
10483873	-3.267997 5.924953 -0.38938016 -10.665678 -0.06231692 -9.629126 -6.8684645 5.108132 -6.058312 4.4147253 11.934933 -15.649282 3.7336748 8.106104 5.8712497 -4.795952 4.36411 2.6177862 -18.499466 6.7631283 -9.758045 -9.370012 -0.38483265 -17.198605 -3.3610415 6.267111 3.6702194 17.901215 -8.177395 -8.717354 2.4458573 -7.0593166 1.7271717 11.40192 7.910937 11.38128 -2.3713593 10.924026 -1.6413782 5.831636 -1.3300753 -4.914635 -2.9904754 -10.431021 -7.346458 -5.8613334 6.6981864 -3.1468887 2.0232232 12.073045 11.658961 1.1375874 8.856964 9.377536 3.070494 -2.8541753 -1.8491907 -3.4975233 -2.6966634 -6.981848 -5.6939373 -10.708371 0.72300184 12.795076 2.3105397 -2.4730902 4.588257 2.6425014 1.3738275 2.2128727 2.4454498 2.5240376 -8.812592 3.671077 -5.707542 -3.446846 -10.284649 13.023441 10.3024645 11.624261 -5.955273 -5.5083504 -2.2300527 7.3488426 5.1772294 -3.3182611 -1.7805376 -2.0519783 20.835371 -8.290298 -2.7144792 -0.18578848 3.8797698 0.7934675 3.3816223 2.9968781 2.9129567 1.591886 -2.4046478 4.5435696 3.9794712 -4.0653086 -10.136127 -3.3230875 -0.60393673 4.3920393 -1.980132 -5.7954373 3.5366087 8.7638645 -10.464411 -2.361266 -13.654184 -1.547556 5.407693 -3.6136568 0.53506786 3.859494 2.8489838 14.126692 12.984067 1.9733179 -5.923283 0.87121797 11.015878 -19.50736 14.713406 15.13165 -5.114741 7.613481 15.166306 -4.429911 -12.705645 4.837643 12.147683 0.50949264 -1.5381973 -0.73639053 18.494394 7.118105 -9.290648 -1.9095666 -2.79414 9.32698 14.507005 -22.881012 -5.9939485 6.661797 -13.711226 2.6247356 8.74862 -5.5616994 -20.158564 7.5510497 -5.2602925 2.4092658 9.850403 8.910822 12.258842 -10.304832 -13.790089 2.4440494 -5.9684367 -9.460317 13.861278 -4.8214006 13.129452 12.210847 -7.636676 -0.32185477 0.3170143 8.653115 4.298528 0.168949 0.31519216 -5.134691 13.748592 8.923676 -16.366724 -10.930274 8.652181 -0.7658196 -9.897531 -0.04526806 11.912046 2.197075 -8.529378 6.1609235 2.4159145 11.13189 6.387846 9.054986 0.09312934 -4.0191126 -4.7640634 -1.215105 4.5279603 3.3107247 5.0600786 -0.5359862 -1.4658558 -5.82948 6.072385 7.023625 -2.11761 -5.424131 0.5799371 -0.9764121 6.3386526 2.61934 -4.3031135 5.1776667 3.4265504 -7.7196198 4.763345 0.20728078 -7.143855 3.39642 5.5233264 -3.5915444 1.6679237 -1.6392865 -10.176732 3.4512546 -19.358072 2.3400097 4.4712477 0.7394528 -6.4223013 0.8786233 3.5021923 11.040144 -6.355038 -9.353307 1.7387255 1.6862683 5.355178 -0.88559973 -0.703884 -1.8443555 -1.112742 -3.6916332 0.54658186 -2.749035 4.878568 -0.1646007 3.2418146 -3.0781298 -6.222625 7.0272546 7.836732 4.9783487 5.460457 1.8850818 -4.3799276 -5.8515215 9.424127 -8.0695 -2.5203676 -7.8257017 2.2209065 -11.484574 -8.003717 2.6551402 -1.9773425 2.5100994 2.1979244 0.8266546 6.9238534 0.5092092 -1.7266593 -6.0285444 2.19791 12.229281 12.591537 1.251076 3.7033668 5.11531 6.540638 -4.493246 -15.929752 -3.1012847 -8.646613 7.7608385 16.354961 -0.92641985 3.160839 0.33142358 12.450755 2.928197 10.304217 2.3759637 11.830147 -4.930044 2.0991898 -12.168273 4.1935997 -0.05552368 3.991077 8.310588	6'',7''-dihydro-5',5'''-dicapsaicin is a capsaicinoid that is a dimer obtained by replacement of the hydrogen at position 5' of capsaicin with 6'',7''-dihydrocapsaicin. It is isolated from the dried fruits of Capsicum annuum and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a capsaicinoid, a member of biphenyls, a monocarboxylic acid amide and a member of guaiacols.
11186717	-0.6552007 2.9550245 -2.9564252 -2.5333133 -0.7592326 -8.209664 -7.1900907 3.8386347 -0.70396733 3.9592323 8.081951 -9.416422 -0.913809 12.531599 8.88746 -2.6152008 8.147504 0.6027688 -12.417542 3.4420645 -4.907444 -9.63159 -1.0414243 -3.4092214 2.2237265 0.45542815 -1.8341815 9.616863 -2.4308712 -5.5895414 -0.6390392 -1.31889 4.0622497 4.012346 1.8426973 3.4669132 0.40028337 3.5835419 0.19588444 -3.383466 -0.7494066 2.706895 3.195858 -10.727399 3.0963018 -3.3569663 7.8570824 -4.502209 1.6686441 6.9367356 7.0151563 -1.4668458 6.0527773 5.0061255 -2.4069862 4.391917 -7.1233807 -4.9160447 -3.518723 -1.1294328 1.6111735 -3.6123166 -3.6676555 1.720724 -1.4763596 -1.5623057 2.9947214 3.837928 -1.7847632 4.575299 0.51702493 -1.7634835 -2.5095973 0.52201676 -0.9639913 -5.5760245 -4.759067 11.481668 8.642123 8.494046 2.911242 -4.1830907 -0.003295511 1.4475199 1.7836746 -1.8902001 0.44163445 -4.122262 10.048904 -4.297624 -0.22925638 -7.6031904 -1.2393163 -2.1553607 2.7632177 2.4301257 0.9712928 2.255322 -6.866233 -1.0879154 -3.3499942 -10.436713 -7.17723 -1.850963 7.411027 2.824433 0.38415653 -7.0587225 2.4727986 -0.378415 -5.9647713 -1.102883 -3.5163643 -0.9817109 8.775994 -4.2949 2.0610583 -3.111871 3.464801 9.788261 5.1604257 -0.7185615 -4.6042075 -1.4105964 10.570825 -8.938253 6.4124904 5.6017 -4.272359 4.2616143 3.8971164 1.4808265 -7.672642 0.31942415 11.678342 6.722099 -2.342 -3.8142781 2.0536683 9.579608 -4.417202 -2.2284577 -2.0720205 5.9489737 10.014025 -7.414953 -2.491654 -0.7234505 -7.1850247 -0.9409794 8.189578 -5.674716 -15.371502 2.9859262 -3.6667585 0.3579807 5.432031 1.170522 0.6040972 -9.091926 -1.0813873 0.7424089 -1.4566796 -5.284841 8.388698 -1.5570109 11.202414 5.2118683 -5.1664686 -5.8267493 0.27168596 4.1975307 6.271718 -2.128669 1.441068 -3.1179056 2.801906 0.85392886 -4.4830327 3.9101377 5.0245614 -0.66028774 -10.454181 -5.3530884 4.0234647 -1.0082681 -10.187143 6.2977533 -0.6365594 1.750679 6.8176904 -1.9396679 -0.036636457 0.42415568 -5.223826 -3.4931717 7.2768927 -1.231839 -2.49062 -1.4170632 1.3275087 -10.012138 1.8111359 4.415743 -1.7343881 1.4669607 0.34818217 -3.5197928 5.6972637 1.7694912 -3.3985991 8.933352 0.53197724 -2.5454042 5.902686 0.43209058 -1.5412763 4.3847 -2.2253318 -4.180107 3.6111846 -10.784549 -6.808469 -4.647978 -5.345999 -1.6302928 9.051277 -3.2083495 4.358017 -4.3914967 4.987326 11.319505 5.07508 -4.6241755 -4.2044377 -0.6445801 -2.0937002 1.0638695 -0.020318013 -6.714239 0.33365434 -6.2662816 -7.9512987 1.8024164 -0.95799726 -3.4466965 4.065403 0.7861754 -5.820463 -0.44622374 1.8113233 7.275336 3.6955342 -0.16957344 -3.6384661 0.6559432 4.6198864 -4.498531 1.7991984 -8.842136 -1.609539 -5.1928205 -6.41682 6.8813367 -9.528642 -1.0553954 -1.4750972 -0.27017525 0.6171417 5.064644 4.853554 -3.7031958 -1.2834597 12.11609 11.559301 -3.1774168 4.67818 8.104852 1.0865821 -1.9608439 -11.079679 -6.9551716 -4.5591574 9.333707 5.7342854 -5.220871 0.48755032 1.3080052 9.557484 3.3373668 1.2905004 1.9748725 9.497067 -1.5041698 1.2558383 -6.5240383 4.5813828 -2.1005383 1.3768256 5.9969053	Erylatissin B is a member of the class of 7-hydroxyisoflavones that is isoflavone with hydroxy groups at C-7 and C-3' positions and a 2,2-dimethylpyran ring fused to ring B across positions C-4' and C-5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger.
24816380	0.3314975 3.8014164 -3.6307724 -0.4507926 -2.9640193 -2.344349 -4.1456556 -0.80331075 0.7087201 4.186059 2.7849517 -5.5651617 -0.8170264 9.800322 1.4928263 0.7483902 4.578071 -2.0821674 -6.780935 3.130321 -4.0039873 -6.4119816 -4.888652 -0.8866129 -4.845184 1.8662106 -0.27115113 8.929464 -0.27778247 -4.6951623 1.3726046 -0.4199581 -1.3798926 4.8653097 6.4471965 1.1461598 -1.0387156 1.8412426 -4.8886137 0.02033715 -2.0652587 1.7175425 6.154388 -2.4286702 -2.4490235 -4.505539 1.7618022 -0.38709676 0.36886638 4.323694 4.624525 -3.362572 3.2772427 0.29243535 2.002026 2.051312 0.39183667 1.7098902 -0.50775975 -0.18816528 2.3760514 -4.08809 -2.01376 6.6037397 -2.0151978 -0.9746892 2.353656 4.657095 1.2950358 -3.2969499 -2.949688 3.120368 -5.179435 -1.8496294 1.7740064 -2.9532619 -2.7311893 7.1726756 3.2651932 4.501867 -0.5024442 -0.31325552 1.1641526 4.2895713 0.46196026 -3.2718642 3.6513667 -2.9797506 8.298376 -3.4954886 -0.56919324 -0.6018801 -0.117705576 0.95332474 -2.829172 4.6033883 0.71738636 3.481063 -2.4633539 -1.8839653 -0.28723603 -6.488417 -5.124657 0.41721687 4.620993 1.3579369 -2.0518517 -4.9123526 -2.513915 3.3948956 -4.2172384 -0.26807863 -1.1593013 -1.566888 3.8157644 -3.1872525 0.9077058 0.15595013 3.0137076 3.6662118 1.635079 1.4455968 -2.8227584 -1.2271823 4.50587 -7.5065737 7.321925 1.9988279 -1.2973077 3.9905806 4.4870152 0.6071328 -5.880145 0.845741 5.3091493 2.300998 2.3795347 2.4141474 5.040271 5.288738 -3.3676 0.758407 -2.6873991 1.5876459 1.553096 -3.439005 -2.908781 1.8622355 -3.6738713 -0.85996336 -1.9472158 -2.036906 -7.4842935 2.7995017 3.1336355 -2.9598343 3.612825 2.3084486 3.2434976 -3.9030955 -2.3885963 2.3161752 -3.1195707 -2.8223863 -5.0262656 -0.105352834 4.660933 2.0124676 -3.5702186 -2.5865932 -0.38709384 3.3966208 1.5256627 1.4847693 -2.3020306 -4.443711 0.16589555 5.3367715 -1.4074857 1.1025437 -1.3236005 3.676157 -4.254569 -1.7690251 2.020812 -1.7141296 -3.1425595 2.4121277 1.8215585 1.9164922 4.2267613 3.1673298 2.3274908 -3.3794625 1.9831306 -0.87321246 3.3592541 -0.03920044 1.3004937 2.3694255 0.62438667 -0.62031287 1.924125 4.350038 1.283237 3.280811 2.642951 -2.031117 1.9620769 2.4443834 1.6147331 -0.3570871 -1.4034024 -2.686549 0.06629586 1.6539772 0.3720341 -0.118966825 -0.34022555 -0.6380118 1.4409927 -5.62616 -2.4764402 0.15568386 -1.9865878 -4.5800676 -0.6523261 0.03200555 -0.77410257 1.6692483 1.253138 2.0228007 3.090078 -2.8733988 2.6572738 0.8248837 1.8599513 -0.25163108 0.19370687 -4.60538 -4.324763 0.76124644 -1.8847793 1.5350296 -2.4156578 -1.6787863 -0.34208983 2.1469018 -1.9395864 -4.175743 2.582994 0.5499691 -2.306316 1.6481642 0.0032370612 3.810529 2.788007 -1.3991215 -0.08523698 1.5732492 -3.1899874 1.1116328 -4.384778 0.7265846 -3.2672458 -0.2217697 1.7147632 -1.2327578 0.6298057 0.74997985 -0.58171916 -2.7364447 -2.5327528 3.6434896 4.1880436 -1.8526809 0.97874516 1.5947365 0.56175697 -3.9191802 -7.030185 -2.0344155 -0.6399673 2.9877143 1.8616709 -3.5720794 -6.0461273 0.015031151 4.5827456 1.8210369 0.080015995 -0.010477349 7.8371305 -0.7751684 -2.822183 -7.5898404 1.6997619 -1.5569613 -1.5588679 4.337107	Mustakone is a sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enone, a sesquiterpenoid and a bridged compound.
52921611	-3.6487556 7.5065074 2.4983418 -0.17122975 0.07749075 -21.362553 2.7701764 -2.6360064 13.5634 3.91813 -2.105547 -4.763811 -12.927294 11.943432 6.4480534 -0.26260394 7.514978 -9.389306 -28.433466 11.781343 -7.2175713 -18.161682 -10.7061 -3.3253677 -10.804896 3.6096156 0.22873297 6.620887 3.2327077 -6.6333537 3.017808 -1.1004337 2.2880337 9.475446 20.854023 -1.2438294 -5.4771476 10.423318 0.3907434 -0.39628336 -12.796995 3.7874377 -2.9542243 0.0021445155 -2.4182255 -1.5449432 -1.5076672 5.8218865 0.5971337 23.389206 6.9127564 -3.464149 11.122633 -1.8517921 17.713863 2.3738933 -5.692833 11.259786 -4.2053127 0.10682337 4.1287084 -7.595982 0.33877113 6.5856967 -6.380629 -0.4346263 4.1751275 6.6995473 -1.1681919 -9.869211 -0.015304491 4.1197557 -12.495921 5.7399077 1.075617 -7.9146585 -18.999802 12.6741 -0.1806713 3.9594073 -11.934772 -6.630706 -4.889317 3.7991872 5.4567957 -2.6192052 9.043119 0.21499091 7.1216884 -4.249291 -2.7336717 -0.9590278 -1.1254966 2.1587844 -2.2608473 -4.2557054 8.093544 4.061361 3.0315185 -5.231364 10.679035 -3.4556084 -13.629824 0.39305353 13.223541 5.846166 -1.1729084 0.8589831 0.19452092 4.1020265 -8.932853 7.346067 5.1722054 -2.2333462 15.658937 -11.099847 -2.9872837 5.759179 11.441057 7.0530233 9.618555 3.718749 -10.661538 -4.5828023 5.778168 -21.990389 18.23922 7.374595 -16.049656 8.092502 -1.2712257 3.1434054 -13.662386 17.41872 23.49671 5.2884316 5.5895786 -4.3200636 14.312553 15.764398 -8.815606 -0.40219778 2.9606907 2.439919 21.14824 -4.32062 -9.082799 16.06879 -14.535791 1.6602248 9.387295 4.539293 -9.833262 4.702887 -1.3202636 4.934788 19.736525 8.234511 19.445406 -6.7633066 -18.48293 3.4924011 -7.388948 0.5856841 5.1410837 -1.6846633 29.96897 9.000035 -11.45139 -1.5991211 10.008232 14.064095 6.1776466 -0.39477035 -3.5822728 1.2414272 9.7272625 11.842094 -2.8346386 -0.9089235 -13.237464 1.8269149 -11.309677 -0.7852637 -0.29649854 -6.0277586 2.377032 -7.8162994 3.1966307 -1.4971392 6.228211 6.209837 3.2694397 7.444104 2.9535298 5.8707867 1.5003746 0.6036543 2.5026176 2.0183344 2.3868172 -0.434365 6.225094 14.998068 5.5375495 0.27366924 -3.7573125 1.414936 -0.039458163 7.8953114 2.6022413 -3.0297523 -8.881515 -4.4253726 -6.559947 8.779548 0.41014344 1.6361842 2.7380712 -6.9507413 -2.5093513 -3.2538323 1.2468579 9.348008 -3.8519902 -11.388274 -10.580207 1.9848802 6.4377766 3.188782 1.0632138 2.814807 4.1727986 2.5359302 -4.158785 0.52163327 11.398119 -0.9164327 -14.498358 -7.326489 -5.415136 -2.0223217 -3.0249622 -0.89561504 9.726919 3.4765956 2.7604373 -7.6302986 -1.8461045 -5.7549467 4.029885 3.4446013 -8.043411 9.108133 7.8513794 10.169541 0.3011094 -15.173025 -6.4266205 6.83612 -10.370918 -3.4812198 1.2035943 -0.77474684 1.5881666 -2.5098972 7.5101337 4.330679 10.336776 -0.24654399 1.1413684 -2.0283568 0.37859192 0.12901646 15.285115 13.506241 -1.808491 -6.5200405 6.8493657 6.846538 -0.40028477 -4.484824 2.7768145 1.9212928 9.057169 -8.814602 -7.708184 -6.417301 13.5296 4.3935866 1.9276409 -6.856849 18.298985 -2.8686197 2.4048119 -15.225319 -2.3537858 -5.5582457 6.886051 3.0229719	Alpha-D-Rhap-(1->2)-[alpha-D-Rhap-(1->3)]-alpha-D-Rhap is a trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively.
3343	-2.9011796 3.4390066 -0.23261967 -5.9197874 1.9516687 -7.4916224 -4.9928627 2.7496755 -5.999556 1.3632957 8.253352 -8.830012 2.3140216 7.6143 6.0989823 -0.1018175 1.108584 -0.06177549 -10.769095 4.4620667 -6.19672 -6.4712577 -0.08397338 -7.9408565 0.9135655 1.6381698 0.7904309 7.556699 -3.6530504 -3.3727841 0.08627348 -3.7859883 1.5368991 3.6502862 -0.032844886 4.8166656 1.2127781 2.4165356 -1.395708 0.15596457 -3.6757689 -0.68299264 0.080781564 -5.762933 -0.698396 -2.871143 7.3907785 -2.2967458 0.5412922 9.433989 6.137458 2.2288585 1.5400774 2.237434 -0.9458981 0.9409118 -2.7436783 -1.6817449 -2.08516 -1.1525879 -4.7692127 -3.1037195 1.5561525 2.2513497 0.69545746 -0.8049729 1.3756914 -0.9005191 -2.1458097 3.385941 2.4627786 3.7795045 -1.9600329 2.2904365 -3.9320855 -2.4002097 -4.713428 7.737385 6.0428715 7.29847 0.17530087 -2.5181742 -0.0056525655 -0.095908076 1.016415 -2.6797545 2.3945122 -1.4479728 10.865646 -2.1841087 -1.3367822 -6.847581 -1.4879693 0.66209054 1.6980286 2.4155073 -0.049581125 1.9310715 -7.6160502 1.6805886 1.8595871 -4.8537374 -7.3619866 -3.8939283 4.8158307 0.36868197 -2.029303 -2.7930994 1.4611802 0.44893664 -4.721274 -6.2863345 -4.6771045 -0.23209496 6.2631087 -4.2808475 3.356919 -0.05587344 0.25771514 6.4362383 2.1634278 0.21028888 -5.735626 -1.3874416 7.5500903 -6.8817353 4.109125 8.56092 -2.2547886 0.4238234 5.425561 0.31681886 -7.804604 -0.19876002 6.8530955 2.4956772 -3.9627905 -3.6071947 5.942199 2.5946062 -4.420315 -1.4168398 -1.2742654 4.5283937 10.292207 -10.246671 -0.57624847 0.71708 -7.4451966 2.4506981 7.9853425 -3.6344516 -13.175411 3.5077643 -2.7600029 2.0351064 5.619462 2.0811305 0.37397859 -7.7624326 -1.9357506 -0.9731192 -1.8138193 -5.671061 7.3180947 -1.9027811 10.305155 3.4132252 -0.43412128 -4.430107 -2.1403155 2.1372535 5.684515 -2.116666 1.0493132 -3.363509 6.174386 1.2415802 -8.052123 -2.206906 5.858597 -1.2888203 -7.8869944 -0.6073235 5.6699343 0.67579794 -4.7807927 2.714203 -0.7610102 3.9501066 5.98599 0.76198775 -0.58364105 -1.9696246 -5.683013 -0.6192459 3.413874 0.121881284 -0.18171854 -2.5996802 1.2667344 -8.01658 3.303082 2.4201064 -0.4990682 -2.7287855 -1.3268932 -1.3855819 4.759486 2.3076508 0.4732255 5.123905 0.63413393 -0.20994684 2.274535 2.0904858 -3.7493985 4.2647405 0.06459943 -3.47195 2.2048638 -7.25764 -5.5846252 -1.480358 -8.827995 0.43692127 5.317231 -1.4765043 -2.353355 -1.5486896 2.2311592 9.165095 0.981463 -3.654851 -1.0306604 -0.13466972 -1.2198948 1.6510648 1.3243772 -1.837125 0.8456658 -1.753488 -0.75368214 -1.3366433 3.2961671 -1.7330713 -0.21271175 -1.421273 -3.6554284 3.3683093 2.0866108 7.7306066 2.3518522 2.4203134 -5.3770003 -1.851952 3.7395396 -3.955013 0.22077367 -3.903667 0.47623134 -3.9884877 -4.623196 3.083801 -5.915603 0.9124638 1.395805 1.1277368 2.8134127 3.3612537 1.706234 -3.0908277 -2.5659726 7.749346 11.270379 -3.25152 3.4729435 4.711497 1.5855759 -0.051869504 -7.117269 -6.972399 -4.680109 7.070754 8.763666 -3.0737383 2.857494 1.2211401 7.35883 0.3088908 2.7675307 1.0147033 6.422488 -4.4831066 -0.24563888 -6.929553 1.6373172 -1.6985734 1.5740188 2.924064	Fenoterol is a member of the class resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has a role as a bronchodilator agent, a sympathomimetic agent, a beta-adrenergic agonist and a tocolytic agent. It is a secondary amino compound, a secondary alcohol and a member of resorcinols.
118797972	4.5916243 22.524878 2.6721795 -6.452959 8.023398 -28.092268 -5.495401 16.383211 5.3391876 13.51666 14.937006 -15.564075 -1.2048352 10.26272 7.35917 -8.286183 9.259789 -1.0975963 -36.44541 16.09896 -19.98366 -18.903017 -19.173254 -17.584978 -14.591385 5.6989446 3.601139 18.964725 -6.942902 -16.224262 -1.2656817 -0.7932976 5.397602 16.315977 17.81168 9.646561 5.3971405 19.0219 1.3075525 3.3881135 -14.572924 3.808455 -4.046352 -8.934117 -20.316256 -0.45414418 10.17786 -1.186756 -3.1455724 10.717694 22.156313 -0.41523075 12.191027 11.729742 16.169758 -5.202453 1.2270821 -3.61812 -10.186344 -13.427429 4.673572 -10.952748 11.288847 14.86317 -7.8858995 0.4246443 5.6914945 3.5731897 3.744831 6.9645205 1.6368806 9.505345 -22.0269 8.746529 -1.2431226 2.2623644 -20.351778 10.687348 8.279272 10.467266 -6.6532764 -11.651088 -0.9807169 9.379679 1.1672603 -3.6879475 11.717791 5.6359124 16.87447 -10.113809 -5.7288456 -5.4232597 7.026851 5.5640903 -6.2060404 -0.12296186 14.894375 -4.1599636 1.6603276 1.5013814 8.474913 7.236855 -13.583248 -2.8674998 1.280337 -3.5935378 1.8442278 -2.4615366 8.235317 20.955894 -17.660261 -6.957401 -13.714168 -2.911299 17.212917 -3.6117067 -0.010634497 2.7741113 12.323638 14.993463 16.245102 -3.2214587 -27.138256 -1.2537742 13.420678 -21.887884 30.400185 16.135088 -3.918907 20.24866 14.764525 2.136843 -20.486465 21.226654 28.750834 1.9303256 5.165165 -2.0411668 26.325024 18.863228 -0.59531367 -6.599497 3.8669417 17.483639 30.84945 -23.515997 -7.0814786 26.044428 -25.42323 4.691454 20.781954 -1.9054341 -27.32006 3.9725697 -8.42939 6.176261 21.784863 19.20582 22.987644 -15.682245 -13.974222 -0.32574582 -23.110928 -10.155888 9.883107 -13.277559 34.86081 12.9199505 -16.89585 -4.899165 5.474693 9.60685 16.858885 -6.63812 4.054997 -7.119665 25.395365 9.023966 -3.0671237 -3.401769 5.8563733 -4.3132963 -8.872209 -3.6360738 17.089815 2.191529 -5.355991 -3.6158183 1.8929698 -2.2762115 19.311897 9.168007 3.899435 -6.0698543 -8.497722 6.711641 4.176362 -3.5391736 -3.7213917 -3.4077654 -9.177376 -15.020047 12.1962385 16.694618 2.995707 4.097276 4.0056257 -5.0094113 15.169953 14.70767 4.271176 8.293578 0.7021525 5.743525 3.7625666 13.4891 -7.100615 9.743913 11.786596 -2.9522016 -2.2546897 -12.188088 -11.136408 7.3572054 -18.686726 -9.728547 -3.4047453 1.1265578 2.4509945 -4.3267865 1.4877658 17.208189 -7.4187937 -5.256257 -2.0689025 2.7337618 16.695457 -4.4390483 -2.7426424 -5.7220488 6.4043746 -1.1343516 -3.917526 -3.6059742 10.902357 -5.386831 2.7078953 -8.785412 -5.14168 -0.87739754 15.546448 10.895673 6.3612437 -0.22942755 -4.7732916 9.190186 5.3708673 -22.362442 -3.7155874 -5.9212284 -3.621523 -11.291376 -6.1572413 -1.0110075 4.0672846 -4.8303022 8.149337 4.991532 8.163961 -4.3420224 1.3922012 6.5885253 14.459555 1.382372 25.804823 2.7095814 -2.1188548 -11.74094 -1.6790502 2.4126031 -0.32689908 -9.264039 -8.487541 3.134485 12.229322 -12.076575 3.0371969 -6.6934714 9.474197 -8.18456 15.609122 -4.9146934 16.114582 -7.020991 2.9881167 -18.899586 -1.0618744 8.5382185 6.1012554 9.218234	2-aminobenzoylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-CoA(4-).
21714378	2.4280262 3.0652547 1.2324853 -2.2383027 -1.9307494 -3.483856 -1.568335 1.7449965 -0.887252 2.0401473 5.232118 -1.4985552 1.3157659 -1.0139669 0.20535962 -1.9372876 -0.37193236 -0.13938712 -2.4344761 1.8671455 -2.6564343 -3.035952 -1.3754258 -2.8045058 -3.1680348 0.30791187 1.477241 2.7061157 -1.492628 -2.6730146 -2.3498197 -2.2083268 0.28277048 1.6460462 2.7479205 1.8610076 0.35814586 2.1617594 1.0896108 2.627796 -1.302246 -1.5074648 -0.0025214478 0.1279642 -0.5927413 2.1442924 1.4706185 -1.4938283 -2.7117376 -0.97480476 3.921103 -0.34980717 0.88821405 2.3465586 1.3457044 -0.22505416 0.14204852 0.015717484 -1.450949 0.21490675 1.4329387 0.3933529 -0.30840737 0.17585346 -0.21508542 1.6810477 2.2155907 1.1376994 1.7681237 -1.7541466 1.6768414 -0.16423889 -1.3901361 -0.326734 -2.0804012 -1.9340179 -2.3007665 0.76447207 2.608193 0.5303917 -1.6607488 -3.252544 -1.4521074 0.9224615 1.3032653 -1.8567469 -2.7238102 1.0733342 0.5719633 1.1917733 -0.24148622 0.65425825 0.12688059 1.1880125 -1.9292862 0.45030034 1.9814123 -2.3502343 -1.3784019 0.32657444 1.2288405 -0.14334689 -0.99736273 -1.09381 -2.075621 0.018714268 -0.004309118 -2.2548103 1.725363 0.53211236 -2.1937864 -0.31896704 -1.5584762 -0.2795707 0.9881425 0.04875782 -2.5384302 0.23167618 1.0204254 1.7798443 2.9200373 -1.617352 -0.3470168 -2.8981507 1.6680658 -2.1885498 2.5637355 2.5489273 -0.8630928 0.4329761 -0.4002797 -3.2035985 -2.7539244 1.7797464 0.02382771 0.87274164 1.9300985 -3.1399496 3.5903363 0.7673891 2.117624 0.19471532 -0.22172575 2.127054 2.8835378 -2.5969608 -0.7515096 4.005574 0.76339495 -0.6354384 -0.33775473 -0.17484075 -0.89179265 -1.8094046 1.2493907 0.20907858 0.77948105 0.7529123 0.8976148 0.13813569 -2.8558373 1.5737052 -0.57206875 -0.2351101 1.1932262 -2.7137074 2.0210006 2.9842374 -3.1608944 -0.7358116 0.909027 2.3870602 0.69880193 -0.53370756 1.2010076 -0.08099811 3.6388776 1.8960776 0.122828424 -0.56708753 1.2076026 -0.5724761 -2.8526115 -0.37816092 -0.67653894 0.3436013 -2.9506078 1.47295 -0.028312221 0.7857311 2.5172555 3.5515866 0.32565472 -0.41138187 -2.6575296 1.0695347 2.8285723 -0.40955496 0.2537824 -0.12509944 -2.642338 -0.61294216 1.8469645 2.3931584 -0.5993714 -1.3642443 1.54142 -0.79183656 1.498267 1.4727117 -1.8029598 1.0891676 0.7123613 0.299563 2.351376 -1.9307004 -0.7962936 -1.735268 -0.026211828 1.1301447 1.1307896 1.0991552 -2.20942 0.39503053 -1.770744 -0.102909975 2.7121227 -1.4880642 -0.124935955 -0.7997856 -0.030933466 2.5512614 0.09765676 0.29719543 0.96973693 -0.7010977 -0.60451275 -0.57347035 -0.13570541 -0.0014413297 1.530741 -1.7021788 -1.7508247 -0.31937957 0.88765913 -0.11876722 1.5426193 1.5722976 -2.1924415 1.354045 0.93848324 2.1184335 1.6204925 -0.24277371 -1.8685985 -1.286934 2.5600083 -2.28519 0.5766044 -3.2151103 1.7149252 -1.1630614 0.028878197 -0.40340763 -1.0910935 0.37314808 1.2138269 0.9091055 2.3906298 0.030688018 0.016979039 0.575661 3.3787236 3.5120587 1.6778594 -0.18730235 2.7418017 0.017350852 -0.11535373 -0.72847813 -2.8100262 0.75789714 -2.0726867 -0.022616103 1.6218531 -0.07498053 0.34283495 -0.445911 0.32915983 1.1327428 4.165727 1.0153911 0.31442946 -1.6478422 1.6761767 -0.16572644 -0.56675863 0.094754726 1.9414654 0.74629635	3-nitroacrylate is a monocarboxylic acid anion that is the conjugate base 3-nitroacrylic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-nitroacrylic acid.
21723007	-4.8178167 6.942246 -2.486517 -2.0787222 1.1061543 -14.94483 -6.164795 2.1250892 0.5315631 2.9904068 8.958928 -12.379333 0.015967578 16.11869 9.839367 0.2983602 6.7316985 -0.5328153 -19.069439 8.78117 -4.2989926 -10.109078 -1.4825544 -7.647188 -0.5630052 2.0884542 0.52213955 13.274698 -1.5464772 -3.216838 3.2373407 -4.465354 7.6980295 8.22587 3.0893412 3.6532197 1.048122 4.400167 -1.0923626 -5.0157437 -5.8110557 5.4442897 0.6678934 -8.444115 3.2566829 -8.611263 10.468586 -5.5518694 2.6570756 12.673282 9.0440035 -2.467588 7.7191043 4.0984755 2.0102594 3.4075985 -11.619089 -3.4075084 -4.7053065 -2.226179 -3.3156538 -3.4021268 -5.0575576 4.911413 -0.70079446 -4.5777383 4.6338778 5.035329 -1.0788059 2.75147 3.7480931 -0.17008445 -0.048067793 3.044276 -0.5598258 -7.064666 -12.745089 16.784937 11.352992 8.011435 2.3434737 -6.3701 0.6740291 -1.9847643 2.256913 -3.295203 0.66473997 -5.7766595 15.91388 -6.2529287 -1.0308923 -7.4403996 -0.9999694 0.48952502 1.5210766 1.8796101 4.4858527 2.982382 -6.2640033 -1.6515068 2.1998217 -11.563124 -13.657762 -1.9030396 9.809468 4.546852 -1.0362837 -6.22708 4.4406576 -0.024042532 -7.1608696 -1.4877669 -2.61409 -2.8133276 14.768978 -7.771613 1.2729785 -2.731144 4.8810096 10.501492 7.855599 0.90414405 -9.544801 -3.3301966 12.6165285 -14.828087 10.226509 9.099709 -8.068054 5.8135624 3.581513 2.687869 -13.085197 2.5882583 18.299852 10.181151 0.26223987 -4.2245126 7.020852 12.973398 -5.2712846 -1.8938165 -0.33010605 6.9277725 17.416265 -11.19083 -3.3226144 3.3796136 -13.19466 2.653176 13.011456 -3.6190438 -22.290194 5.087804 -4.210345 3.94321 13.603313 1.0972718 1.5058203 -12.169174 -7.8790984 0.54798627 -3.0148697 -5.2365475 12.042827 -3.5191932 20.63434 7.911668 -7.21013 -9.353174 -0.70655704 4.8259125 11.783731 -4.6933866 1.6491523 -3.1000276 6.4454293 4.6428595 -4.8209233 6.804408 2.1907637 -1.2090824 -14.844313 -6.1066585 4.9354973 -3.707465 -4.9999466 0.5470022 1.6612841 1.501043 4.132585 -2.3492217 1.4021316 3.520022 -9.04494 0.5804049 7.058811 -4.670047 -1.2195934 0.29436234 4.5137024 -12.48492 4.0691504 8.40221 2.4516995 -1.4071989 -3.8746915 -4.106693 6.7469273 4.969205 -0.7292963 6.633033 -0.20765322 -6.910467 3.0899718 4.201534 -0.42606607 6.005579 -0.23681265 -6.558257 5.585116 -14.307608 -8.598437 0.7131228 -8.737764 -6.6179185 4.9825335 -3.7176416 2.0621812 -4.3317432 8.494841 12.162723 6.595649 -1.7367516 -5.825697 -1.1164352 -2.2874527 2.2164266 -3.2481406 -6.742419 -1.1848483 -10.371417 -9.090014 0.27377987 4.24219 -2.648929 2.6356275 -1.6160245 -4.5647035 -0.681857 4.5739336 12.928696 2.4957774 4.7625356 -4.0718317 0.93370426 4.6204677 -11.10085 -2.5156305 -6.009132 -3.294621 -9.19783 -5.8038325 3.471574 -11.755573 -0.41273132 0.2868263 1.5623432 1.552163 6.8410187 4.815408 -5.9636874 -0.0054607764 12.2877 15.720523 -0.8013847 6.7849517 7.2351866 5.1332393 1.9913489 -16.20266 -9.03736 -7.569153 11.519838 11.481949 -10.203712 0.96105397 -1.8482585 14.804165 3.1053877 -0.80044174 -0.9228872 14.748462 -2.372564 4.779695 -10.812506 5.028109 -6.702345 4.035019 9.192124	Isosilybin is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.
6993082	-0.7479748 2.3585358 0.7788144 -3.9341974 2.3814516 -6.5075045 -1.0901538 1.3180233 -3.684673 2.5088415 2.6409051 -6.559845 0.65940803 0.13271865 0.046997063 -1.645693 -0.20358875 -2.9328692 -6.7115173 4.0694056 -5.91505 -4.3015428 -3.8966436 -7.6165257 -2.46891 5.017475 2.0422416 5.2465134 -3.8259978 -6.720284 -1.4580195 -2.2312534 0.42124146 7.3589406 4.212018 3.0001383 -5.2462687 5.184525 1.1434295 6.997166 -0.3888237 -1.6434453 0.11441893 2.7015944 -7.056159 -0.7497055 0.744068 1.3551791 -1.6394879 4.0642004 3.4981596 -0.00960052 1.297869 3.8718128 5.5555773 -1.6163851 3.0765464 1.7222102 -0.29008088 -2.5734541 -2.6885555 -5.632112 5.266371 7.9982853 -4.4844975 2.0563235 1.1106546 2.4646451 -2.7572215 1.0120031 0.95703065 3.2627153 -5.39279 0.27969643 -2.7659414 -0.38561884 -3.4965355 -1.8905513 -0.5724899 1.9464982 -6.7533073 -0.47792023 -1.7400006 5.341143 3.0299768 -3.4150596 -1.5786369 2.778839 2.6873913 0.6360247 -1.427435 2.8528142 0.5395232 4.063386 -0.8014904 -0.32714248 -0.7964488 -1.9954196 -0.6179342 2.616983 1.2679263 4.379135 -0.35819763 -0.90708876 -1.3704857 -1.6514668 -0.79505134 1.9559245 -1.003612 5.8894415 -3.6143677 -2.6356754 -5.8893557 0.51470804 -1.8229787 -3.2838924 1.6738596 2.9765291 4.0164886 4.5152636 1.2733269 2.5974712 -2.6768832 -1.0448196 2.502377 -4.4217052 8.137482 5.190898 -2.1264598 1.3334051 6.926322 0.9155346 -3.6193328 6.5936165 2.338347 -1.2002921 -2.472966 0.7653005 8.684578 0.8042909 -1.0342666 -1.0256912 1.9139707 5.932641 8.177575 -5.288557 -1.8987978 4.9250727 -5.140759 1.2678293 -0.0071291924 0.02540049 -3.3295584 2.5621283 -1.2304046 -0.822438 1.9473418 3.780187 5.864774 -3.0526485 -8.1696205 1.3311051 -2.0967033 -5.4603944 1.5208595 -3.7955244 6.2119975 5.3335047 -3.8487294 1.1384592 -1.9481654 3.459175 0.045690417 1.4128075 0.30109283 -2.9472039 10.326705 6.1533318 -7.1300726 -9.521143 4.688855 -2.1556852 -2.6638074 1.2786736 5.4112663 3.7356436 -3.7744758 -2.4967382 4.08238 4.4308167 5.6785197 4.729932 1.1616865 -4.8368163 -2.613468 1.7855761 -0.21349591 1.4705119 3.329631 -2.5970464 -4.350331 -3.3617668 1.2633889 3.4666793 -2.138801 -1.9522992 3.244592 1.2855669 3.934379 1.4456497 -1.1860375 0.86690533 0.8931908 -1.1754594 3.7184343 3.358244 -5.85584 0.55409217 3.6474514 -0.25766408 -1.2583295 3.262101 -3.0059378 2.9087465 -10.243325 0.91630876 -2.4433234 0.80194 -4.5162377 3.939314 1.4427758 3.0085082 -6.0553226 -3.2156193 1.3477674 2.0562975 3.8730888 -0.42500243 0.27460152 0.57869726 3.112607 1.645857 2.2692797 -1.747395 0.7242818 -3.2230005 2.3985047 -3.144149 -3.8325737 1.410438 4.936774 1.2220969 -0.9828612 2.770553 -1.782372 0.12607363 6.6847124 -5.6052666 -0.051967517 -0.11595466 2.5173864 -4.036884 -4.5197144 -3.2967346 2.7043705 1.8005356 6.1535316 1.64172 7.3121185 -1.9555392 -1.7210219 -1.5060542 4.9748774 5.5339355 5.7874618 -1.1904626 -0.584952 -0.8909227 -0.9828992 -4.065104 -3.9175 -1.892287 -1.4178729 2.6809773 5.440919 0.86187613 1.2915587 1.2205924 3.223269 0.17281772 9.348677 0.27170056 3.472796 -3.0450592 -1.0128134 -4.9166436 0.6651452 1.1940223 3.9293456 0.68178713	Met-Met is a dipeptide formed from two L-methionine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-methionine.
5462501	1.8198612 6.395679 -1.5229338 -6.826955 -1.87156 -10.005912 -4.7464924 3.3074439 -5.180794 2.1802151 4.2377048 -7.7239785 -0.027460419 1.737575 -0.263888 -2.4868677 2.5984006 1.1400542 -4.6526937 5.494388 -7.0385504 -1.4021933 -5.042633 -8.242028 -2.661702 0.42524132 2.5022125 7.7771745 -3.9184167 -4.8189635 -0.5473496 -0.7631342 0.6194724 5.707637 3.5026326 3.6622274 2.2662706 2.319371 0.17738107 5.132253 -5.410061 0.70331115 3.6931562 -0.399755 -7.0601707 -1.3202958 3.7891214 -1.6666489 -2.1688929 3.6825387 6.3152966 1.7568836 -0.41615605 2.497315 0.6058819 0.490656 0.7468447 -0.3569888 -3.607131 -0.7447888 0.5957236 -4.0518475 2.5072396 6.4815583 -4.2662883 4.3449016 0.64335847 1.7766211 1.2951012 1.6227895 0.1142163 5.618375 -5.633987 -0.19283573 -2.1594517 -2.9595332 -4.443598 4.711271 2.3483255 7.883501 -5.0450873 -4.505658 -0.85490507 6.065221 2.2669249 -7.074872 0.47141415 0.44729802 8.592089 -1.4217126 -0.2586972 -3.2334864 -2.17117 4.6321335 -1.5842031 3.3936605 -2.4701793 -1.1308314 -6.49688 0.31993037 -0.008161831 -2.4320912 -6.588529 -3.5209122 1.7770295 -0.14132734 -4.540625 -3.8478062 -2.2118363 5.367952 -3.007589 -4.9565024 -4.1014895 0.91261137 4.552421 -6.170413 3.2001266 4.848747 3.2069736 6.8561206 0.96177274 1.0094006 -4.603718 -0.6273806 5.886945 -7.787092 9.349843 8.637306 -0.35182023 1.1287023 7.8810897 2.0934842 -9.418874 6.0714674 7.6659374 0.59105414 -1.3859795 -1.1588964 8.346162 1.7555349 -2.5221791 -1.1779836 2.4764829 5.3065014 9.236351 -8.838744 -3.3679807 5.4077215 -4.985045 2.8275435 4.4595885 -3.7545545 -6.6426334 1.5222155 -0.624436 -0.16552919 5.162218 2.5229638 5.222861 -4.5285654 -7.84836 -0.5870873 -5.825153 -5.167277 -0.5406763 -6.8006473 13.887195 4.5441895 -4.072497 -2.259016 -3.1743236 1.3186786 5.0602055 1.3371954 0.2553435 -4.048333 7.0540733 6.907589 -11.087539 -6.759078 8.454431 -0.8741058 -6.8875456 2.5553424 6.2643666 2.401839 -3.722838 1.6892081 0.3081238 4.6924863 9.690308 2.7802997 2.8500574 -5.4021664 -4.6975427 -0.55502856 3.4120789 1.6449345 1.410049 -0.25819504 -1.029078 -4.6906557 1.9128151 5.466114 -0.06574644 0.6035208 5.2981567 1.4187245 4.3575845 6.4893537 1.8257372 1.1455582 -0.06262517 0.17645729 5.027063 2.0517516 -5.565266 -2.70217 1.4762769 -0.8092602 3.1419327 -3.3000324 -6.0982924 -1.0258508 -8.199465 -0.49237192 -0.60396457 1.7332815 -4.594917 2.9544604 0.122966886 3.4729733 -3.2738578 -1.2249138 2.4172447 2.5709245 1.4148133 0.7833091 -0.70242083 -0.2493328 0.092489935 -2.868478 -4.383669 0.36681145 -1.860567 -4.815054 0.90492904 -0.35931918 -7.1211762 1.3031428 7.7320576 5.728781 1.9441279 1.0006437 -3.6803284 1.951116 6.0065384 -5.0142374 1.6149355 -3.2365196 -1.722153 -3.112125 -4.093071 1.4680322 -3.0432749 -0.82476664 0.9839502 1.3695308 5.208637 1.0155871 -0.8775321 -1.0197935 2.0190632 6.377305 9.737968 -3.8179126 -1.1429813 0.17676552 -4.8641753 -2.6964247 -7.857349 -3.4349327 -2.4070127 3.3192716 4.693551 -2.625607 1.9955292 -1.4518425 4.60268 -1.5663909 7.3230424 -2.102414 7.4000025 -3.8422096 -2.1030726 -7.5530076 -0.33816624 -2.3893554 3.224247 4.4850082	Enalaprilat (anhydrous) is enalapril in which the ethyl ester group has been hydrolysed to the corresponding carboxylic acid. Enalaprilat is an angiotensin-converting enzyme (ACE) inhibitor and is used (often in the form of its prodrug, enalapril) in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. Unlike enalapril, enalaprilat is not absorbed by mouth but is given by intravenous injection, usually as the dihydrate. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid and a dipeptide.
70678680	0.33583754 3.0983455 -1.9471574 -3.854968 -0.54254717 -9.167073 -6.3741903 2.9896982 -2.2593913 4.59385 10.802394 -9.413822 2.5261624 10.2230625 9.120349 -1.8058299 7.573017 0.6842238 -12.202648 4.2582436 -4.33706 -9.308492 0.7610079 -5.5544205 0.8858062 0.28106424 1.3492725 11.490635 -2.848929 -5.6148143 -0.78099966 -3.2279105 3.0454006 4.731085 2.9604263 3.79814 3.0513859 3.5104966 0.8126563 -2.0572617 -1.5752729 2.0628238 2.984363 -9.969882 1.4223337 -2.0624635 6.6879177 -4.1267633 0.99573964 5.9401126 7.5852675 -0.65467167 3.872835 4.023501 -2.2112238 3.886902 -7.859532 -2.1450982 -1.3754804 -1.5820457 1.4512986 -2.9388163 -2.7042365 2.5193634 -1.2143297 -2.0460277 3.0357296 3.2622583 -0.7007451 1.975021 2.059789 -0.77208024 -4.633635 0.38460085 -1.964116 -5.498816 -6.187335 9.776714 9.121921 8.407864 2.720112 -3.6487744 -0.9135242 1.8147322 1.7178768 -3.5249379 -2.5460393 -4.6229343 9.251221 -3.2172294 0.58369756 -6.212543 0.5584416 -0.7595887 2.0523794 1.8574206 2.052115 1.3574346 -9.07818 -1.4111558 0.20996171 -8.961339 -6.788583 -1.5177883 5.225239 3.2910545 -0.8023871 -6.6672096 2.737221 -0.26107946 -4.762957 -1.5728257 -4.4220004 -2.172727 7.403903 -2.8854635 1.7954097 -0.74810046 2.7059286 8.749472 5.0727425 -1.5712495 -2.8030326 -2.2220528 10.047835 -9.373455 6.22296 5.8884134 -4.426338 3.945614 2.7476194 -0.2529509 -9.341937 -0.9827135 9.416319 6.461987 -2.447445 -4.253806 4.2589893 8.705789 -3.0667305 -0.5791681 -1.6096163 4.207778 9.291954 -10.312742 -3.8031008 -0.032377783 -5.782926 -0.60112876 5.665906 -5.5110035 -14.08526 3.3061137 -2.349825 1.1736575 3.7591882 1.1347084 1.1919 -7.958347 -2.222033 0.9393077 0.78118503 -4.2309947 7.55368 -1.172054 10.290349 6.3983393 -5.822207 -6.049321 -0.46283656 5.718155 5.565612 -0.36653185 1.5863608 -2.3405051 3.547834 0.76948416 -4.7184134 3.0772917 5.546616 -1.5341351 -11.121969 -5.2884502 4.186348 -1.4893832 -11.590205 4.333909 -1.3436468 2.7804203 6.665301 -0.056459613 0.8957677 -0.38325927 -3.580337 -0.6795516 8.983894 -1.9506754 -0.13361512 -0.41813022 1.5113957 -7.9378967 2.304678 3.9365306 -2.3579671 -1.0358053 1.5900099 -4.6704726 6.4539986 1.2733972 -3.2247877 8.258585 1.6412344 -4.0795126 5.928921 -0.82201296 -2.064483 2.01566 -0.5741507 -3.6795602 4.0266795 -6.8922553 -8.048876 -2.212185 -5.8705187 -0.3918969 5.3687334 -1.1610208 3.04877 -2.4631708 6.0973687 11.672506 3.2315028 -4.7211924 -3.180131 -0.32477033 -2.3237214 -0.40272158 -1.8614565 -7.0098023 -0.302469 -3.6151738 -4.887344 1.2518283 -0.7518372 -1.8821782 1.0432624 1.1385418 -5.02526 0.86593914 1.9748039 8.0655575 2.0135984 0.7078321 -3.6142085 -0.25764185 4.613677 -4.045435 1.1642323 -7.111897 -0.74612963 -5.726284 -7.078216 2.9445498 -8.792085 -0.19482803 1.7128378 0.3235786 1.8529372 2.9638329 3.97927 -4.31412 -0.6681765 11.948718 6.7155056 -3.2070625 4.3109546 9.161568 1.5640097 -1.8099518 -11.225841 -3.8681114 -4.2858696 7.3985424 5.431198 -3.9851625 1.2711203 0.9524435 7.2018905 3.5838044 1.8646241 1.6519634 6.5538163 -0.6837704 0.35812515 -5.6388044 4.95731 -2.2057366 2.7182372 5.1097274	Abyssinone A is a chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
91856456	-5.9450264 14.626386 8.67774 -1.1486722 1.7215266 -41.527733 4.8640084 -0.95961475 25.145609 9.189579 -0.934549 -10.579844 -19.358486 12.530294 10.474478 -5.9162617 10.828842 -18.358202 -49.13801 23.368828 -11.7262945 -31.613417 -23.472748 -10.86985 -18.624758 4.730199 5.9680743 12.55098 3.2507796 -12.958686 4.841645 -3.901524 6.754793 18.44297 34.754234 0.72468615 -10.57635 21.260057 5.6761446 0.5222076 -22.848087 8.738616 -3.751697 2.6667573 -6.7101436 0.311677 -1.7455313 14.7867 -2.5017908 43.680412 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428165 -7.869264 20.340101 -7.516805 -4.893007 9.582742 -15.297553 2.533103 11.250618 -13.139753 0.13817242 9.507713 8.216067 -1.8118353 -15.822227 2.0833619 9.862716 -21.428925 9.074618 0.1519655 -13.446997 -35.35095 23.15739 -2.116602 4.7619305 -19.617443 -15.564639 -11.486345 6.0456896 11.6063795 -4.854081 19.14398 5.886878 16.807835 -7.1546702 -2.6649895 -0.4658116 -0.46988854 7.992735 -3.7711294 -10.097167 18.662188 6.073316 -0.1939805 -7.6083765 20.004892 -1.3144202 -28.894735 -1.3540645 18.604376 8.314814 -2.57425 3.0990417 4.0301485 10.717745 -15.425867 12.705197 7.861837 -4.3691134 30.287907 -19.916878 -9.0531 11.116172 21.45189 16.887636 19.493221 6.789033 -24.063358 -7.829275 13.866932 -40.45532 33.708176 17.058708 -25.51635 17.412733 0.111818016 9.602158 -25.92357 34.341618 44.1918 9.204729 10.809504 -7.0141144 33.10983 28.40184 -16.79226 -0.20429216 7.8714294 9.516749 46.3539 -16.584116 -16.23632 34.018593 -26.355923 4.5693684 18.572777 8.52812 -20.361277 8.551661 0.2292787 12.1508255 38.09749 21.08823 41.43159 -9.15807 -38.633846 1.8771111 -18.613853 -1.7439854 12.624684 -5.781154 58.060673 16.174952 -22.820023 0.16028036 16.644352 23.137049 17.715965 -5.1018043 -6.555371 1.2543743 28.228916 26.868692 -6.7171383 -4.1105695 -21.952734 4.774961 -20.688473 0.74524754 2.74631 -7.3954263 6.3245816 -17.146734 6.997578 -2.1768599 14.490233 11.006979 5.324547 13.696719 1.729747 15.724774 3.7678437 2.4758778 4.573854 4.8507624 1.1123593 -3.6773026 11.279709 27.774445 10.777192 -2.450839 -4.554992 1.1073902 -1.0674177 16.679047 4.514984 -5.4338193 -15.7185755 -8.109992 -10.746982 17.870342 -5.381182 0.27860615 10.777432 -12.727472 -4.568523 -1.2722895 -2.149904 20.079308 -8.644173 -19.773737 -20.263899 6.699226 9.145722 10.373083 0.06672831 5.060116 5.2191453 3.0812216 -4.9043064 3.144379 22.639137 -1.6897557 -28.888157 -12.944702 -6.580181 -2.9435585 -1.1548173 -5.4059567 17.617575 4.9557495 3.2797115 -14.999187 -5.65843 -3.9365876 7.233601 7.2345076 -13.0692835 11.745158 13.458462 17.706596 0.22498189 -30.634731 -13.743189 7.434309 -14.500493 -13.737658 5.3798013 -2.6397972 4.2848268 -8.821417 14.9616375 11.762423 20.838184 -4.7038155 2.0104218 1.7746607 3.033854 2.2411895 31.682898 29.750666 -3.375398 -14.267698 15.660238 13.872197 0.91714257 -5.873832 4.8604994 0.3800323 20.734241 -18.85938 -11.895291 -8.203502 25.192799 7.2175455 11.131254 -12.789039 36.537556 -3.1960387 9.603156 -31.344816 -5.3776 -7.614424 17.647346 8.557326	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc is a pentasaccharide derivative that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc in which the mannosyl group has been glycosylated by alpha-D-mannopyranosyl groups at positions 3 and 6. It is an amino sugar and a pentasaccharide derivative. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
442291	0.49429 2.0906696 -1.3210595 0.078506626 -6.6471095 -3.3724608 -1.5288465 -0.3812849 4.790951 5.8231273 3.8997517 -1.1202726 -1.8821902 7.0329804 1.629759 -1.6023896 11.373169 -1.2102283 -10.858612 2.38182 -1.1725135 -10.713733 -6.5002546 0.09115204 -6.56292 -0.35373187 1.9007503 9.165965 -0.61209047 -4.0235634 2.3279047 -2.799194 1.7416621 6.484786 7.6031537 0.5813335 1.9459465 3.4213805 -3.9962058 -0.9449085 -3.5780954 4.515632 6.6241827 -4.09524 -0.8013931 -4.907256 2.4944203 -1.6156107 -1.9675523 4.424053 6.452871 -3.2914948 6.194126 0.5548603 2.680944 8.24848 -3.9342408 3.6364424 -0.6013517 -0.35502696 6.6747575 -5.18231 -2.5252242 11.242696 -2.7774923 -2.4866219 6.158127 5.243225 2.210075 -1.4551822 -4.3598113 0.3112121 -5.159791 2.467792 4.8627944 -0.3409022 -3.082204 8.37452 3.5308464 4.2302947 -2.1230202 0.38090563 3.2784948 4.767526 0.8396209 -4.8437204 3.5994055 -2.5556946 7.831362 -2.7554379 1.5971282 -0.5645156 -1.6281834 1.3374095 -3.839394 3.6192703 3.6164217 4.485086 -0.98551977 -1.8241228 2.1708953 -4.864641 -5.226401 0.6820799 6.27818 3.8584158 -2.0095298 -2.1634047 -0.90188444 3.9682631 -4.738625 1.778341 0.5010071 -3.905813 7.134696 -2.7311337 -2.5622697 -0.9063333 4.7478313 5.4205217 0.15414526 1.4315898 -4.322046 -2.5479305 5.1115227 -10.311988 7.875232 3.0611396 -3.0792887 8.800031 1.0455891 1.304241 -7.870279 4.796948 11.699905 1.8780185 3.450107 2.3947408 6.1787825 7.0149937 -3.1058238 -2.1517322 0.054552868 3.1410153 4.795518 -5.9328985 -5.5773926 4.8766656 -5.593341 -2.9662948 0.034497447 -1.575374 -8.751399 4.464011 1.8284887 -0.8840342 4.6448812 2.7612176 3.234888 -4.4449277 -3.80749 1.5670986 -4.4878197 -2.5533583 -3.918087 1.0351852 13.129703 5.8363485 -9.043104 -5.6776543 2.5452867 5.223723 4.156642 -0.114959635 -3.5871267 -2.655344 3.781915 7.111645 -0.9289454 4.6834927 -3.6970754 0.20703253 -7.943341 -0.3307342 0.67132336 -0.30341884 -2.7836132 2.8822312 2.9895997 -0.8951559 2.822226 1.4650855 1.6179016 -0.10988074 5.289009 2.2757905 6.3465466 -1.9908566 2.3620539 3.859566 0.2987017 -1.675841 1.7180681 8.5111475 1.5091491 1.7226467 2.7923524 -3.033042 3.6134934 3.3007097 3.7106352 -0.79914063 -2.553108 -5.6827884 0.55247045 2.9697454 0.6734207 0.9941528 0.9105499 2.0697844 2.0564618 -8.171056 -2.534787 2.1455665 -4.3184342 -6.3052235 -1.0993173 1.098949 2.659245 2.4812994 3.468342 2.4808202 4.429181 1.6551714 -0.32760626 -0.33599305 1.2643335 1.3293192 -3.6090553 -7.2547035 -1.7318541 -2.6324792 -6.6460385 0.73599756 0.53126776 -1.9230819 0.13550924 0.535316 -5.342647 -5.767286 4.9101505 4.086046 -1.1754427 3.7808716 -0.7064189 4.4103327 1.9064767 -3.589156 -0.5997112 2.540014 -5.330324 0.6998597 -1.5339166 -0.045834452 -2.850642 -3.493967 1.8725481 -0.888329 4.1780553 0.6733308 2.3353307 -4.0904565 -1.5964454 5.348795 7.6009994 0.22461626 -0.83704203 4.106 -2.1625056 -0.42762607 -10.957134 -1.8620019 -3.960834 5.3908296 3.7821133 -5.38272 -9.913546 -0.9795232 8.941616 4.093024 4.0250664 -3.4736724 14.088041 0.22792016 -2.5075479 -11.651509 4.072962 -1.3738412 1.5060954 5.129596	Picrotin is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone, a diol and a picrotoxane sesquiterpenoid. It derives from a picrotoxinin.
70678918	-9.93535 23.712875 2.2879505 -26.023314 -8.007502 -58.202225 1.3244267 13.014694 20.494339 34.316536 20.85989 -22.628786 -5.7022953 14.955317 22.196037 -25.798529 25.94505 -23.733284 -88.21731 15.904205 -16.021976 -57.68998 -43.60035 -36.726273 -30.567644 0.5315958 18.661913 59.281517 -10.536035 -36.437996 3.7957857 -8.350965 13.554376 30.33093 64.924 16.319334 -13.882773 42.294403 8.89643 1.3738719 -10.198023 8.5666485 -5.34471 -18.547089 -33.085915 6.1605697 -1.5710386 24.447348 -6.797637 66.36579 42.333103 -19.051117 50.245956 32.92742 59.053535 -11.65443 -16.826525 22.004633 -14.990112 -26.661308 28.149162 -33.770306 12.022218 42.967094 -31.699541 14.918902 24.68723 -1.5804262 24.421846 -16.040644 15.46534 23.187017 -69.9465 16.486452 -12.445134 -14.748522 -69.80808 32.865032 12.894061 -3.515362 -50.50304 -19.614069 -25.312792 21.114405 23.023932 -11.517114 26.777067 2.0038195 43.91364 -13.744672 -10.527021 13.634751 25.549679 21.726505 -12.400708 -10.2256365 42.402477 3.3730643 12.552918 -13.716972 39.388893 -2.5294695 -56.493797 -14.935553 6.1082206 18.227213 -12.354269 -7.59298 19.179653 36.342384 -34.836914 20.095346 -26.392134 -5.2712626 31.135378 -34.62136 -20.69383 26.935406 40.155865 52.401768 45.37621 14.380034 -7.8682694 1.5639024 29.724747 -90.01438 74.13903 47.88763 -35.237015 48.749866 19.051514 11.117249 -66.865364 68.28279 77.77391 1.8963764 8.523298 -1.0133209 98.04113 61.607063 -36.221844 -3.9986413 1.2611637 35.27065 75.00507 -87.87098 -23.933516 59.65864 -71.11418 8.842382 5.030876 11.113989 -67.83091 31.216022 13.40185 5.1146464 65.62829 61.543964 98.12548 -28.755945 -90.58964 10.138601 -39.22923 -25.102062 24.935358 -12.536548 75.441864 51.16208 -56.590633 7.5567226 33.975285 58.094162 21.365095 7.2887697 -25.363924 -14.299993 75.66429 64.30333 -24.569191 -26.840767 -24.927292 6.4906693 -44.160835 1.9273101 25.922216 1.5885164 -10.006094 -16.04378 12.874146 6.007136 22.150454 47.648148 21.887138 4.302162 5.420335 21.207228 25.900177 4.1183195 11.061808 19.675285 -8.706297 -7.24882 28.153786 53.19517 9.279666 -7.7987947 6.2001796 -7.0958323 7.077687 22.814974 -11.742219 0.23152834 -14.641235 -32.185104 -0.76571155 18.477098 -1.7832202 -3.9993002 36.680065 -14.209566 -6.357128 30.07423 -26.822987 37.696026 -46.188854 -6.296317 -35.730103 21.774765 4.739074 27.351679 -1.1611886 14.268677 -11.438783 -17.37764 5.505927 10.718182 34.712418 -19.486908 -51.27378 -38.354214 -5.5997124 14.319622 3.155821 -24.462168 15.68453 12.554967 5.222707 -19.223825 -18.216375 16.917395 20.285059 7.1831713 -10.722396 18.252205 15.212338 12.199929 16.189028 -53.69083 -21.148308 1.611068 -18.55847 -46.240097 -7.7618523 -8.61663 9.686964 7.5706854 27.109743 29.258793 44.351448 -19.223164 -9.339141 -6.2983932 21.355385 11.249655 40.821815 52.20527 -12.13777 -17.851992 32.323486 20.318256 -30.458887 21.29532 -7.0685115 -0.9087995 42.517406 -30.179916 -15.424512 -11.717915 58.346214 24.785902 44.789886 -13.296621 59.091724 -2.2129483 10.046049 -61.521477 -6.5617023 5.119108 31.975653 17.989767	[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of the hexasaccharide [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
445641	1.9246418 4.3320227 0.6140997 -5.4105206 0.0931007 -4.221602 -2.471143 4.3012176 -5.7365813 4.0050697 5.180329 -7.5399103 1.2461098 -1.3274837 -0.68161803 -3.5198371 0.3165689 3.931846 -8.392237 0.7656085 -4.2171655 -3.5351324 0.19418003 -10.439331 -2.8994265 5.7628717 1.521588 7.673238 -5.0837955 -5.2592764 0.046482712 -4.2302613 -1.3556621 5.598322 6.5883107 6.0344453 -2.8293567 10.232555 -1.8396245 6.4338403 -1.5487872 -6.352088 -0.71658134 -1.5805049 -8.705543 0.9912845 -1.7247026 2.7020357 -0.9119958 5.551914 5.4277306 3.8808644 5.00293 5.2399244 3.2322195 -5.174683 1.1736264 -0.27043283 0.85985464 -3.5178435 -0.73200834 -9.710948 1.6605588 10.644532 3.989488 0.35470015 0.74193376 -1.4026463 3.0386708 -2.9718335 1.5499672 -0.43008894 -4.3045626 3.9616768 -1.6884059 1.0089453 -1.4035629 5.5611286 2.2508502 1.5119193 -5.300445 -1.3353803 1.5349596 6.614911 1.9839697 -1.5946087 1.9628222 2.2561986 9.9503565 -4.9523377 1.8919414 4.626781 4.988026 -1.2029657 0.3524652 0.16054629 0.11289975 -0.3108772 2.9365427 4.7005897 4.1925526 2.7444782 -5.1873174 -2.0127864 -6.1834598 4.524447 -0.59116155 2.1782136 2.6649263 7.009697 -4.1109815 2.85131 -8.114435 -2.6242702 0.07364693 -0.4576719 -2.3475356 4.8508716 4.7619753 8.04217 9.037505 3.0220337 -3.612581 -0.2021173 3.4713933 -11.517333 6.104491 9.817245 -1.8127526 5.3852067 9.722903 -5.2449255 -4.1235423 2.6850204 6.060242 -3.277692 2.7474759 2.1692457 12.10428 0.0825693 -5.3448243 0.589746 0.6745156 5.0853486 8.802071 -13.19533 -3.9647956 7.8422103 -6.77753 1.3332672 1.1444085 -1.3315122 -7.9360876 3.0281904 -2.9399476 2.3732753 4.5051956 8.718929 11.990532 -1.0509912 -9.249433 3.009421 -3.2407188 -6.049768 6.3015604 0.30298585 5.257403 7.2290897 -3.768322 5.6452184 2.2979033 7.553201 -0.52136755 1.2139161 -2.0483544 0.31909704 11.5337 4.756709 -8.933296 -9.846828 1.5551409 0.79373366 -5.187893 1.4471451 6.835251 3.907536 -3.1245599 0.1143105 4.5572424 7.399778 2.440555 10.624437 -1.7888396 -1.3344989 0.3059509 2.6614523 2.776854 5.120756 4.316645 1.1241056 -4.1504683 0.12925065 2.6244788 2.5154428 1.8383749 -6.01564 0.7620633 -1.2977078 1.6661549 0.42928138 -2.1877685 0.9054717 4.5208135 -7.8007874 1.9146918 -1.8686174 -4.9101267 -3.1852207 7.2246604 -3.8253539 -3.0397043 6.163771 -4.234878 4.753973 -15.256903 2.2161465 -5.0849767 1.5022936 -5.36327 5.954554 1.3468329 1.5833017 -3.5380015 -4.4850836 1.9429303 -0.17579469 9.188642 -0.6177408 -4.8881083 -1.5973277 -1.4009355 -2.0858328 2.2722147 -2.069832 3.327927 2.3255959 0.36964685 -1.8188885 -4.3074427 6.5977554 6.5990715 0.12743865 -1.4423522 2.8902833 1.0650225 -3.3400972 7.1367345 -4.881942 -6.153914 -3.547853 2.3183305 -5.2513375 -1.4498159 -3.5396447 3.4335804 1.3958848 2.997224 -5.4929166 6.839214 -3.2099624 -3.9515367 -2.7133653 0.6486052 2.3327048 1.2286788 9.241498 -3.1598873 -2.281436 5.208046 -4.03421 -5.9550557 1.4198204 -1.5656792 -1.1142973 7.3305993 3.3247862 0.6277708 -1.2640566 6.2089806 4.797323 6.5735025 1.3758804 5.5858154 -1.6188902 1.9980787 -6.2070656 3.7518728 0.44584185 3.6093166 4.268111	Ricinelaidic acid is a straight-chain, 18:1, long-chain fatty acid having a trans- double bond at position 9 and an R-oriented hydroxy group at position 12. It is a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an elaidic acid.
102515148	1.3525715 3.302227 1.1421473 -7.7323937 2.6054137 -6.978914 -3.7219553 6.994814 -6.190918 3.487355 5.106013 -8.8475275 1.8763573 -0.19957371 -0.3069907 -4.756953 -1.2225127 5.4426413 -8.598042 0.11944478 -6.7713976 -4.4525046 -0.6468809 -14.483988 -0.27906027 7.234688 0.85881096 8.956506 -5.9127803 -4.708266 -1.0144435 -5.43246 1.3383636 5.0476475 3.8498032 5.6528068 -3.2139874 12.34858 -2.181358 7.199741 -3.5886545 -7.379676 1.8728181 -2.753914 -8.756557 -1.2122146 0.6866984 1.0509738 -1.6503425 6.33244 8.034266 3.8079336 5.4785514 6.286346 2.432942 -5.835907 -0.23256701 -4.331627 -0.46576244 -1.4846436 -2.771294 -8.377699 -0.7151987 8.996687 5.3666105 0.68512875 -1.7000141 -1.3607639 2.2040899 -1.0304968 0.6070914 -0.72686476 -3.1307766 5.2649007 -3.2979364 -1.7190521 -1.8161469 5.8651195 2.6044211 3.1057131 -4.3690124 -4.435956 0.5825617 3.699829 1.236794 -0.42086202 2.8967474 2.5586908 10.233833 -4.936515 1.5642382 3.954609 3.946683 -0.95448744 0.6584381 -1.2797222 1.1029702 -0.37114966 0.2985426 6.2947845 3.9145665 2.1794593 -6.326526 -2.2942169 -5.646483 5.144469 1.8429128 -1.1750786 4.6101875 6.911814 -4.806187 3.815005 -7.9563527 -1.5942726 4.0997477 -2.9908736 2.9461157 1.5650418 4.7680297 9.909408 10.013745 2.6003358 -8.64978 -1.6811525 5.523335 -13.239738 5.3537874 10.732821 2.051859 3.9549878 10.952124 -5.883287 -4.880522 2.098306 7.0957475 -0.22589616 3.3498302 0.39797786 12.048019 -0.28524792 -6.3156986 1.3694055 0.8599675 6.0922728 12.646024 -14.379831 -4.326632 8.889278 -8.615326 2.459998 6.9891305 -2.3815453 -9.310576 1.8345975 -6.2117205 3.8679261 6.5698414 8.14131 10.960359 -2.540998 -8.565506 1.9962857 -4.882668 -7.767307 8.508263 -0.5782881 7.835301 8.724423 -4.1317825 4.4444914 2.7005184 5.887463 1.4447529 0.36084038 -0.42363518 -2.648135 12.038058 2.7290494 -12.329011 -10.435726 5.8446183 0.470406 -6.5808673 0.36047265 7.498033 3.5082924 -4.5294137 1.5256839 3.3482223 8.646464 6.2617245 9.351532 -3.4458606 -1.1244355 -4.8842783 1.0974878 1.5047987 6.327549 4.192845 -0.24769433 -7.1986556 -5.2318826 3.6184723 4.217994 1.0024819 -7.5782785 1.1604989 0.29473725 3.0116293 1.704168 -4.1351247 1.8256167 5.032958 -7.544796 2.4973867 -1.6263363 -8.578354 -0.8760896 6.619008 -4.363184 -1.5877373 0.39278245 -7.4941506 2.768227 -17.4885 1.778979 -0.29715014 -0.5762277 -6.378029 4.40194 -0.10601686 4.905766 -4.7622614 -4.3153815 -0.7750207 0.7418694 8.549731 0.6890767 -1.5192254 1.7693701 0.2024743 -4.743545 0.8548124 -2.2576318 3.1121192 0.93726796 3.58629 -1.553594 -4.7029037 6.673266 5.908666 1.6521376 -0.9220284 2.0087965 -1.3285456 -2.3136728 6.422196 -8.418101 -5.8596253 -6.9656205 1.0830396 -6.359613 -1.8582867 -1.7514614 0.92267 -0.5803817 -0.45661283 -5.65932 6.516993 -0.6993491 -4.8139167 -2.6319242 2.6490953 6.4936156 3.8886428 6.8077836 -1.4644036 -1.4809813 4.528876 -3.880626 -7.100128 -5.029168 -4.7729654 -1.1112914 8.490715 1.5626855 3.7152092 -0.35948882 7.394632 4.144329 8.639538 2.9767263 6.3804684 -0.043105528 2.8935897 -7.080821 6.2281184 -1.566417 5.3634534 5.9642386	17-(4-hydroxyphenyl)heptadecanoate is a monocarboxylic acid anion that is the conjugate base of 17-(4-hydroxyphenyl)heptadecanoic acid; major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoic acid.
150311	-3.7970474 8.055856 -5.809713 -2.6431334 3.9469395 -10.254221 -11.173424 4.5545683 -7.1830764 4.253265 6.2375135 -10.96497 -0.5851647 11.163303 1.4916139 -1.7503489 2.4404926 1.4751313 -12.183559 6.0185394 -8.403701 -4.5017323 -2.1308916 -10.543367 0.7607962 0.9816891 1.2458538 9.5752945 -1.9555231 -4.5840025 -0.8680849 -3.6395552 3.170339 5.2044654 -0.9188108 5.0259247 5.997826 2.219303 -4.4135547 -1.1850822 -4.6118054 3.0897589 5.623933 -4.699312 -6.1088824 -5.5123205 9.675755 -5.2014604 -0.82242787 4.3849206 8.847242 3.6484418 4.6443796 2.284179 -5.2008276 -1.1442535 -3.3080637 -7.9442554 -4.786105 -1.0833246 -0.98242074 -0.77750826 -1.1413134 2.155731 0.36601898 1.0108845 0.8814543 -0.26562816 -1.4854684 3.8478699 -0.11096666 4.5406303 1.0462623 2.3644547 -2.2399411 -3.435977 -4.213537 9.615058 10.966785 7.4843345 4.0507927 -6.221457 2.2802715 -1.6444788 -1.4398576 -4.230976 4.8239317 -0.9969262 14.350308 -5.073947 -4.5491786 -11.100166 1.4295635 -0.05735664 -0.92695177 3.2496386 0.31136143 -1.00907 -10.432195 1.565324 -1.9813534 -5.396198 -9.564665 -4.336916 7.0011835 4.4671655 -1.4246156 -2.9205961 0.6283287 4.7371182 -4.8879642 -6.444696 -5.637006 -4.618334 9.202967 -7.015308 4.9506135 2.4133382 0.7606601 7.3059363 1.8036432 -2.2274776 -9.449929 -2.16395 8.913841 -8.0675335 7.456402 10.203806 -0.6938909 2.9659503 9.422892 0.54254335 -11.38721 1.4932063 11.148732 3.9644773 -1.728623 -4.346469 2.2342079 4.7462993 -2.5011935 0.3830206 1.932235 6.7668543 14.105036 -9.620787 -2.513887 4.22559 -8.981015 3.0034356 11.798807 -8.377631 -14.937012 2.9623754 -3.6086774 -0.8230866 8.270251 2.458686 0.7217649 -10.325642 -2.2777736 -1.7169248 -5.740794 -4.679362 5.636434 -4.8797297 16.741285 3.237527 -5.0536084 -4.749688 -2.195126 -2.7389421 12.585473 -1.4040625 5.422463 -6.306591 6.8984857 0.43827137 -8.456565 1.9153875 11.250624 0.95841825 -8.989137 -4.033018 7.8198085 0.17335403 -8.944649 2.3557034 0.26049778 2.5910075 11.5911875 -2.094889 -1.6414508 -3.9026914 -7.175629 -1.6137923 5.240422 0.90288687 -1.1741434 1.3972895 2.5405812 -13.089182 1.6107334 3.5817254 3.7171888 1.2425643 -0.84682906 -4.8308525 9.758982 3.5047407 0.9263508 8.480606 3.752886 1.6942697 6.3689003 3.3850427 -4.950049 2.688948 -4.0477095 -7.0287156 5.5767536 -12.847765 -10.112288 -4.172287 -13.044778 -0.3906911 6.343837 -2.0429003 0.011649787 -2.2762063 5.103121 13.210504 3.1592863 -4.166934 -3.4587643 0.4931448 -2.4691854 3.390514 1.0440056 -3.3133392 -0.007048905 -7.4939523 -6.3803735 2.9996092 1.0766253 -4.1129594 4.8667493 1.7360616 -7.8193097 3.1196208 6.4793067 11.663653 4.3396435 0.49142584 -8.320068 -0.41852626 6.5326657 -6.8638315 -0.97416437 -8.152075 -3.039384 -4.1466827 -6.748995 5.2862606 -10.330566 -2.2762537 -1.3707024 0.20795123 2.1955533 4.32584 3.963229 -2.284877 -1.087756 8.622786 16.330078 -4.8745317 3.3160272 5.346116 -0.2520967 -1.3423887 -11.981455 -8.616037 -6.60182 9.749275 5.361579 -4.043289 2.3125312 -1.7192751 7.5064373 0.49990588 1.2650328 1.6345689 12.664384 -3.9497235 2.9706345 -10.00045 4.5168276 0.7536476 2.4132254 7.9695163	Ezetimibe is a beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has a role as an anticholesteremic drug, an antilipemic drug and an antimetabolite. It is a member of azetidines, an organofluorine compound and a beta-lactam.
221493	6.276415 6.0638204 -1.5137055 -3.5712073 -4.369954 -9.107943 -3.9692574 1.361268 2.8286746 9.053643 4.790331 -8.09891 -2.9228263 9.619982 1.466887 1.7353275 10.906083 -3.911798 -12.757414 6.8150163 -7.5850077 -10.841213 -8.160899 -3.3054044 -9.996624 4.0742908 3.534894 15.417583 -0.86836153 -7.70214 0.6743328 2.021824 -1.0223505 8.870935 12.973569 -0.0018350929 -2.915399 6.3076897 -5.829342 1.1648 -8.197214 1.075399 9.417461 -0.48232692 -4.7699456 -2.0562167 2.6064117 0.86895037 -1.545002 8.432167 5.545822 -4.6103396 7.4997416 -1.4792477 5.254187 5.198626 -0.28352717 7.1859565 -1.5813901 -1.6320817 7.374677 -8.78229 -1.3769531 12.828179 -5.5009246 -3.6155324 3.4853652 6.3055806 2.2888215 -6.5720153 -4.700843 5.1808276 -8.828966 1.5509603 3.5985405 -6.511266 -6.112567 8.565546 3.6309946 4.081225 -4.3808746 -3.0697498 -1.9896281 9.012218 2.5138433 -8.508123 6.4697566 -3.196207 12.544177 -5.034218 4.6071777 -0.9429222 -2.3064866 2.307188 -3.28035 4.838824 0.7007139 1.0735208 -4.0624166 -3.955092 2.8137813 -7.0018196 -10.577339 -0.3250345 7.6358066 5.342517 -9.503217 -5.621198 -5.990795 9.366266 -10.124118 2.476433 6.6355643 -1.0409826 7.857879 -8.034723 -0.6027252 2.07697 7.356133 8.456932 5.0591197 3.061742 -6.645284 -2.314667 6.694751 -12.722377 11.651254 5.9202313 -7.97928 8.023642 4.345911 2.970577 -10.839935 4.120859 10.59471 1.2184442 6.595474 3.42808 10.966528 8.519557 -7.4720182 1.6304371 1.8307992 4.765235 4.653311 -4.9365363 -8.8180685 7.9645057 -7.265976 1.4267888 -0.7884187 -1.5517559 -9.117083 1.9067899 4.1854486 -2.0593057 10.150575 6.6236687 9.832505 -3.8815525 -11.905597 0.89927936 -7.615607 -4.5198784 -11.741117 -3.0919392 13.35279 4.536495 -8.594108 -3.1830332 -0.27745524 5.6069493 2.4059644 2.7862923 -3.4414594 -2.988459 4.203167 12.220559 -3.4573932 1.2301658 -2.849029 5.0755677 -8.166703 1.6601117 5.530956 0.79285496 -0.60529053 -3.5210009 4.0526376 4.800537 8.89386 8.520502 4.615269 -6.7026634 2.528392 4.941098 6.7941103 2.4299273 3.6318014 4.783277 3.7772553 2.463512 6.766858 8.498032 5.2259474 3.6687403 3.47646 -0.7964403 2.9667742 7.047649 2.1908607 -1.1909931 -7.6810026 -6.548096 1.0523076 3.9574518 0.5615747 -3.7870414 0.5777681 -2.1725688 2.8271391 -6.6735916 -4.169986 3.378042 -1.7302988 -8.543888 -7.411686 2.6857579 -0.5497517 6.5119276 2.5264726 -1.055476 2.303554 1.3021927 1.0331467 3.6624167 7.421071 0.9449178 -2.4395108 -8.688021 -6.9879007 -1.1263239 -4.365504 3.112575 -3.027512 -0.8393095 -1.9136142 3.4715374 -3.0632284 -6.6683273 5.415623 1.1167549 -5.0969963 4.062855 1.5751548 8.496627 6.210165 -6.008616 -2.0485024 4.0031557 -6.076604 -0.05577536 -3.4830956 1.1760722 -3.5466316 -3.0826051 3.177549 -3.5094485 6.478712 -1.9206114 -2.5216994 -1.7479193 -1.9523437 4.519206 10.672145 2.2358792 -1.4184408 -4.1513643 -2.0904293 -5.9008904 -7.0550036 -3.4764714 3.231692 -0.38472492 1.7946935 -9.865592 -12.022106 -3.4590185 11.003839 3.6204994 3.006925 -4.1170115 15.738909 -0.4133412 -4.7013936 -14.430019 2.1783419 -2.7334125 4.6345496 5.655865	Cholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a trihydroxy-5beta-cholanic acid. It is a conjugate acid of a cholate.
5459893	0.4305533 3.247343 -1.4507298 -0.6821233 -2.7536607 -4.6253967 -1.8621744 0.44773996 1.4748119 4.249988 1.0403649 -2.0839686 -0.33521882 4.2739067 2.9041188 -1.093339 3.3090498 -1.3694676 -6.2385488 3.685409 -2.332243 -6.2593484 -3.0767317 -0.1598449 -1.1789931 0.7358867 0.14192683 3.184575 0.10210936 -3.6361775 -0.420003 -1.762434 0.6766348 3.21937 3.0402431 1.6604205 -0.4859016 3.239913 -0.461518 0.15770443 -2.1020477 2.6899068 4.369302 -2.9170632 -0.27161002 -0.9863897 0.9401207 -0.31175914 -1.8613371 3.4117014 4.0813622 -2.030553 2.9038062 1.0192721 2.0995526 2.463544 -1.450489 0.81971586 -0.4956434 -0.25747707 4.0177937 -2.7764847 -1.6698544 2.8863716 -2.3023052 -0.16975111 1.3275093 2.8238115 -0.46356136 -0.85171103 -0.117741704 1.2356952 -3.8043518 -0.5438208 0.81650424 -1.8400551 -1.3585546 3.2374065 1.5015445 3.3012383 -0.5320915 -1.6769574 0.3175299 2.6190226 1.4772938 -2.9969435 1.2650858 -0.8538459 3.1682413 -1.5170758 0.7613032 -0.10698137 0.1416741 0.40128323 0.10672781 2.0255554 0.90535456 0.93649554 -3.552213 -1.4605798 0.046112195 -3.0084841 -3.532009 -0.39294255 3.2989326 0.073835954 -0.52645534 -2.303831 -1.0005435 1.6510863 -2.2177238 0.34778577 -0.32841367 -0.57154465 4.037778 -1.0260059 1.2774488 0.3787905 1.5232639 2.152027 1.190789 0.22694631 -2.853395 -0.8161869 2.6605186 -3.9685674 3.28637 2.4881742 -2.280994 2.6778054 1.6948737 2.098471 -4.559542 0.7954637 5.338688 2.2898548 1.0441859 0.47839314 4.6496096 3.6330078 -1.3170679 -0.20887221 -1.2276042 0.76809466 4.47927 -4.236691 -2.995254 1.2769465 -1.7322143 0.69585407 1.2218243 -2.0508997 -5.0245743 1.0462945 -0.10018375 1.069982 4.0881257 2.0147052 1.7753297 -1.651129 -2.3754163 0.20712733 -1.6499828 -0.8639097 0.4615654 -1.608749 6.185014 2.0752044 -4.7841387 -0.6185699 1.1729131 2.7521927 2.642546 -0.17194584 0.87825537 -0.81710196 3.2684603 2.7800043 -1.1465087 0.80973256 0.22375444 0.9139488 -4.5306044 -0.8296798 1.5012077 -0.4519709 -4.8970814 2.1507885 0.26981837 0.67207396 3.3487835 1.5812488 0.24241945 -0.7584139 0.14622408 0.16735284 3.820842 0.5262384 1.269293 0.6827587 -0.9544648 -2.3290675 0.9957232 2.9915907 0.21276638 0.7523723 1.671136 -1.5002365 2.5815625 2.8270755 0.13161287 2.532312 -0.6203037 -2.0358677 2.2035298 -0.1662032 -2.290875 0.7346642 1.7141957 -1.1580931 0.6060446 -2.3734581 -1.7668741 1.2088301 -2.8761225 -2.1486478 -0.35677528 1.255085 1.0369965 0.3402326 2.299014 3.9912975 1.4528027 -2.0050685 -0.24981807 0.28956956 0.9786555 0.03227669 -2.3706753 -4.166243 -0.91445494 -0.7943184 -2.4670713 1.2760646 -1.209212 -2.5234716 -0.47349343 -0.1888485 -2.7214077 -2.7087848 1.378253 1.7307829 -0.5273123 1.9035718 1.2064383 1.2652675 1.3809215 -1.322454 0.7412585 -0.19930173 -2.5779796 -0.89435506 -2.2128315 0.3276173 -2.5696988 -1.5625975 1.7737501 -1.6879594 0.35119006 -0.6077039 0.43047664 0.5345282 -1.8415027 2.770492 2.75565 -0.94500613 0.57519674 2.3090138 1.1335803 -0.5937481 -2.5027983 -1.116766 0.23101264 2.3079288 2.5737314 -2.6233132 -2.2145205 1.2699151 2.3989637 1.9468132 0.6800558 -1.9425786 5.514773 -0.9255289 -1.2244203 -4.2443166 2.4232817 -1.4683173 1.4069256 3.093476	(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid is the (1R,6S)-diastereomer of 1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
90677410	1.9526078 10.277558 5.288812 -10.649008 3.1647072 -16.321014 -4.2767873 7.0978346 -2.9167624 5.3178954 7.797634 -14.628222 -3.5264468 -0.787328 -0.6116364 -6.1360025 -0.9365823 2.0440712 -23.45625 4.4177003 -12.030615 -13.132118 -4.402319 -19.542942 -7.4773016 11.927565 2.6169817 11.444037 -7.017308 -11.876587 2.979269 -8.045416 -0.47842187 12.559796 16.027657 8.647313 -9.001964 21.830112 -3.1231012 10.383753 -9.278148 -11.164824 -1.8599787 -2.4822984 -14.159908 0.20325552 -3.754204 8.316332 -1.3428837 19.06668 12.388557 4.4128575 11.542339 7.1216936 13.40686 -7.822995 2.9133859 3.424638 -0.97711504 -5.1715183 -1.1011411 -18.45151 5.4007072 18.754507 5.103572 0.4396507 1.729143 -0.7688591 1.6294681 -4.9309907 -0.24576724 0.96377826 -10.308423 9.2832985 -3.8649392 -1.8955474 -8.273559 11.68424 0.33460426 3.591828 -13.193772 -6.71162 -0.9927395 10.815313 5.8037205 -3.155369 10.162842 6.2408876 19.854095 -8.327169 2.961597 6.364065 5.9107695 -0.26077977 2.325237 -1.0278724 4.977066 2.3218026 5.665566 8.994119 11.151076 6.65203 -12.342522 -2.200479 -5.6651664 6.5609035 0.429542 5.527351 4.088581 13.056329 -9.712038 7.2298245 -8.667829 -3.6543727 9.01225 -6.354389 -5.0644813 8.124225 12.6487 15.603633 18.548702 7.3522387 -16.114397 -2.22533 7.2862144 -25.5256 15.973076 18.720804 -4.2144613 11.226752 14.85114 -4.9074316 -10.531487 12.767746 18.647976 -2.2983775 6.6879973 1.7249972 25.035192 3.5516934 -12.4983835 0.95700836 3.0688324 8.921999 24.648926 -22.858175 -9.557782 20.091133 -15.721854 3.3863432 8.651831 1.4549463 -13.669754 6.5394607 -6.6569805 7.1044593 15.839822 17.741348 27.290323 -3.5985565 -20.691978 2.7562869 -11.248032 -11.253127 12.861796 1.0143874 21.599693 13.02728 -9.683314 10.214329 8.226662 17.849949 1.6366259 -1.4892583 -5.544113 -0.20059611 24.745203 14.4635515 -18.695919 -20.584946 -3.2342806 2.4067113 -11.532235 4.018834 10.986813 4.3721557 -0.019963212 -2.915009 8.998958 12.082173 6.6277504 18.932184 -3.3708816 0.96027625 0.08332348 5.1611104 1.497495 10.270243 7.26541 1.611176 -7.675362 -1.1355345 7.357636 10.436408 4.852803 -10.423545 -1.2527516 1.4069315 0.31302 4.372648 -2.4060955 -3.0718398 3.0629356 -12.113261 -2.72163 4.814954 -11.248616 -1.553329 13.555548 -8.354292 -5.539737 6.759597 -5.9869227 10.343981 -24.862192 -1.5530713 -11.071152 2.003414 -8.019498 12.288875 -0.21815445 3.0820446 -6.9402514 -4.9717145 1.4884682 -0.560279 18.975775 1.4980594 -12.013861 -1.1392562 -2.184001 -5.386728 4.631667 -4.4309134 11.1978445 5.8449945 2.914355 -7.3023977 -6.243885 9.43733 9.856739 1.1727563 -3.533196 6.8955493 5.051929 -1.1094521 8.463664 -15.436169 -11.909269 -3.1496587 0.5571332 -10.1554785 -0.1438053 -5.837938 8.471594 -1.7972827 4.6920123 -5.9778805 15.393423 -6.1532993 -5.4513206 -5.0501304 0.2495819 2.8303297 10.06276 21.013275 -6.21531 -8.551306 12.388785 -1.6869072 -5.696732 -2.4354615 -2.051442 -1.8241593 18.611816 1.7249488 -1.5925877 -2.1073456 14.712024 9.088465 13.662079 0.9487892 17.907658 -3.5578442 5.764034 -17.399954 4.741329 -1.3935323 9.8507395 8.974304	1-O-(alpha-D-galactosyl)-N-undecanoylphytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an undecanoic acid.
146162294	1.2869871 8.500873 -4.2320695 -2.7907333 -1.1773212 -9.957004 -8.757987 2.5375164 -1.5452166 4.964529 6.0721974 -6.07384 2.9245746 14.770391 4.831487 1.1431837 8.714645 2.065232 -15.045468 8.901413 -5.342974 -9.225042 -3.436275 -8.290239 -3.7374303 -0.041356996 1.7184192 13.965484 -2.518883 -4.945873 -0.3457362 -1.4736446 1.9301466 6.491497 9.208902 3.5312877 1.268558 3.8694568 -2.61894 -1.4176896 -2.0611954 2.685241 5.2918086 -3.6983929 -0.99516845 -5.909912 6.552847 -2.813197 0.8154125 7.5313077 9.8783045 -2.1374002 6.2560806 2.3226588 0.0045645833 0.54528886 -5.3993883 -2.9722064 -4.0904636 -0.4565153 -1.0091593 -2.8354616 -3.2927659 6.7064943 -2.8124135 -0.3458615 0.54145145 5.5680337 0.72475016 -0.50731474 1.4103818 4.437055 -4.42275 -0.9818646 -0.17538601 -5.9642 -10.519768 11.034828 9.13599 9.283623 -1.7281721 -3.2287462 3.0000758 6.2498336 0.38441297 -5.8414993 3.1623795 -6.025803 13.493646 -6.8323507 -0.5825259 -3.246515 0.12922657 2.428831 -3.3530889 3.1637497 -0.7087564 0.1933136 -7.285384 -2.3226604 1.3447659 -10.177254 -11.446788 -2.7782495 10.343292 2.452381 -2.9694226 -6.9477215 -2.4639938 4.207125 -5.362061 -4.17862 -2.112335 -2.8864422 8.87513 -8.091758 2.775874 1.9989586 4.799207 8.40511 3.6767783 -0.04123583 -4.680353 -2.80709 11.272411 -12.034399 12.21568 6.014983 -4.2560496 6.4374886 8.174263 1.1233978 -12.967997 3.7247093 12.91128 3.9187937 2.5054173 -1.7099469 7.0568094 12.143392 -2.049171 -1.328951 -2.2112725 6.7588167 10.6845665 -7.442483 -3.4844155 5.8224163 -10.241487 1.7530856 4.9759617 -2.8329754 -16.620487 3.2391694 -0.14972119 -2.589769 8.12966 2.8036294 3.4153283 -10.511285 -7.750144 2.958972 -4.598188 -4.224987 3.1128373 -5.9359646 13.517545 7.3099494 -5.8168855 -4.818327 -3.0386229 3.748703 6.566025 -0.98506373 0.36486256 -3.355837 4.073952 5.1951857 -1.9249296 3.7957895 5.7924976 1.5315012 -10.072744 -3.3472288 5.9144497 -4.698566 -8.644183 1.005887 0.4937858 2.5186162 9.840141 3.6140814 2.095301 -2.904355 -4.6740637 1.2438904 6.318087 -2.4653113 0.8752514 2.166845 4.504318 -9.523327 3.7392488 4.539076 1.628099 2.4643137 1.4878916 -4.3463225 6.4941196 4.6538773 1.2396392 6.8955956 2.12287 -2.3130465 6.0696054 3.3112848 -0.6891742 -0.20463195 -2.9472356 -5.5713453 3.0284398 -8.647727 -5.8019414 -0.44004932 -8.0015545 -2.8890748 1.0973877 -4.185615 0.7389208 -2.1810875 2.2276714 6.515139 5.70586 -2.1588132 -1.5673087 0.15169393 -1.108206 0.4386422 -0.29613578 -5.656085 -2.6173503 -6.9704957 -5.812654 -0.5474651 -0.9154468 -3.8457062 2.469314 1.2903551 -4.004149 -0.5659827 3.8038273 6.57927 0.66213316 3.0954583 -2.5002372 1.5365868 7.2923274 -8.853987 -0.536162 -3.991142 -3.9014456 -3.0995667 -9.750662 -0.75972563 -10.442261 -1.4138783 3.110118 -0.51490486 3.0893285 3.7015958 0.7854453 -2.2549865 -1.7528535 8.746147 8.470055 -4.531444 3.9828403 3.1723337 0.6419126 -4.2833524 -11.337248 -6.299649 -4.3518395 7.5492396 3.0960336 -8.09773 -2.9140732 -0.4320273 8.830862 3.0370781 -0.35271424 -1.4295658 10.853374 -2.5184495 -0.19713823 -8.128981 4.545652 -2.9775298 0.7395498 6.335567	8-epi-ilicicolin H is an aromatic ketone, a carbobicyclic compound, an ilicicolin, a monohydroxypyridine, a member of octahydronaphthalenes, a member of phenols and a pyridone.
24405	-1.1071978 7.5558467 0.6517647 -4.1713433 1.8324046 -10.913266 -5.791699 5.6544385 5.2367353 6.193973 5.4148874 -9.3014965 -3.0738702 9.854057 5.816472 -3.2195423 2.9857793 -3.73414 -17.593206 3.7175422 -5.953249 -6.8608837 -11.410328 -5.6611986 -6.860418 -0.22291274 0.29053694 7.781252 0.7257567 -6.5167856 3.1536145 1.4605361 3.0607572 2.9834938 10.812388 1.5527532 0.65532804 6.0467234 4.441093 -4.0009623 -3.6763759 0.62320817 -2.3572404 -1.8995299 -5.209152 -0.5475168 2.3268733 2.354097 0.9216818 9.901162 7.09357 -3.2057583 6.7697043 5.3699946 7.191904 -2.1407995 -1.2837701 -0.88286775 -3.5836964 -5.1170263 1.7601253 -3.9674513 3.389423 3.0377576 -5.769873 0.5076984 2.0495448 0.94161725 0.30048174 0.42815912 0.7611866 1.3890549 -8.162768 1.681998 -2.2166986 1.3136301 -8.149666 6.7884765 2.7320821 0.9905347 -3.9356763 -3.632675 0.34958225 5.413746 1.687968 0.19260994 6.141095 -0.6451141 5.4938865 -5.7663093 -2.2469056 -2.972133 3.2623727 -0.77774245 -0.5588527 -2.0018787 4.16437 1.0180714 -1.0422765 -1.6144292 1.8151015 -0.40600067 -8.326938 -0.16101503 4.4934516 0.7026627 2.1435711 1.0196111 2.149893 6.275038 -6.0529356 1.1437978 -3.2048047 -4.273693 8.082953 -6.137929 -0.9397598 4.6916513 9.372029 9.109058 8.496145 -0.71740913 -8.419443 0.31606495 7.0619864 -10.2261305 15.011927 5.8164206 -4.3808794 7.4004307 2.7190404 2.0201833 -10.151302 10.411853 14.880484 2.09181 1.0048707 -2.3037782 13.739592 11.45517 -2.2575297 -2.6272547 3.6803827 7.9839845 10.993112 -9.560798 -5.200235 10.192985 -13.939323 1.2278051 6.2257833 -0.17203261 -13.856649 3.4430392 -0.43972954 -0.24544379 10.134914 8.036068 11.908014 -6.459571 -7.358227 -0.42623 -9.0131 -5.543435 3.1757007 -5.6005974 15.699012 5.8145485 -3.9842346 -1.1942936 2.5547645 1.0946784 8.015205 -4.3648624 1.0620875 -1.7277694 5.35999 2.76587 0.06871523 0.8026459 -1.821522 -0.28853822 -2.2308397 -2.3764946 7.415389 -2.0147774 -1.5110459 -2.6667635 -1.2266239 -3.5329013 9.520171 0.90195405 -0.28127348 -0.95427966 -1.8680182 2.5775323 -1.7643005 -3.1792178 1.7747922 0.26708513 3.7809834 -2.839745 4.29618 7.9208293 0.50713503 1.4714162 1.1712537 -5.6026964 5.0723953 4.44874 0.35680336 4.314376 0.010920726 3.4711537 0.42068496 7.556047 3.0777957 3.8981135 0.89065146 -3.1236596 0.56002617 -8.80888 -5.207411 2.474771 -5.8133426 -2.799918 -0.66685665 -2.8089082 3.8002582 -2.4118776 -2.7125769 3.629444 -0.07447007 -1.9288961 -0.29755336 1.8985597 5.7688656 -0.65373254 -2.9012187 -4.000139 0.124521926 -4.0183883 -3.5323634 -2.1447616 3.6696563 2.3165548 1.7496803 -3.4393597 -2.9671428 -0.9236543 4.6531677 4.173414 3.9480937 0.50600696 0.57703555 3.5541701 0.6067854 -10.993692 -4.144629 -2.739568 -5.375184 -5.2592297 -1.723528 4.1561685 -2.2184527 0.36260563 2.3656313 4.4488945 2.7441905 1.244729 -0.04234183 1.8035232 3.9389303 2.630356 11.728165 1.8616027 3.0088296 -1.2883661 2.0617008 2.983058 -2.3672085 -0.753885 -0.43500698 -0.28306377 5.28104 -6.402261 -2.5618002 -4.2289066 5.983467 -1.2030548 5.1383176 1.0073693 8.553555 -2.4060516 1.3048246 -7.776204 0.10647598 1.8246063 0.3518868 1.8266385	N(6)-(Delta(2)-isopentenyl)adenosine is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It derives from an adenosine.
3062316	3.7091107 12.308992 -5.783961 -9.352682 2.8592937 -2.206046 -12.666919 6.940564 -4.7047153 3.2161245 9.663719 -9.607641 -0.40705055 13.363167 2.2778707 -4.3810267 7.0206356 1.1417847 -12.450181 7.282476 -7.0570965 -2.1183846 -6.7533755 -10.044106 -1.591924 -0.4978102 1.1875488 10.894498 -4.935139 -6.9470816 1.5192 1.5232546 3.9215188 10.178024 2.5255654 6.9831786 4.4869585 5.427117 -0.24100669 -3.0976498 -4.688766 -0.12272646 3.379736 -4.3013806 -4.6571465 -0.19888808 10.992668 -9.147814 0.5567707 3.2732089 7.0703855 0.09899324 6.0739365 4.306638 -1.8322852 0.9550003 -2.2558537 -3.817744 -7.7572727 -3.5018125 3.8843503 -1.6376178 1.7942784 5.8796325 -4.883741 2.126963 -1.6295784 2.2742178 -2.6170201 4.1225867 1.7800654 3.0530887 -6.945272 -4.3291893 -4.7077374 0.79629576 -3.293597 9.532835 12.744231 10.887582 -2.1290858 -7.7448635 2.2487593 5.059366 -0.22874397 -2.4816587 1.3771241 1.1543214 13.668624 -6.541009 -7.1938963 -6.181724 -2.6847513 2.8078086 -2.9689314 6.009632 -2.5030966 0.9654446 -6.80968 5.3356233 -0.12366535 -9.357039 -9.760187 -2.7327695 3.5416458 0.40301162 0.12128917 -4.641469 0.28627458 6.3667016 -6.1523867 -3.384367 -6.655124 -5.1247306 10.322856 -7.810193 3.2905695 4.6776676 1.2939289 10.236518 5.1033497 -5.2266498 -8.425127 0.22964258 11.119201 -9.585069 15.921079 6.2172704 0.9880947 6.6844363 7.2568836 -0.6153928 -16.656483 9.342192 12.83874 2.4825988 -0.38655344 -4.163713 8.261682 10.187753 -3.5579522 -2.8200674 0.2542574 5.9769306 9.837061 -9.6877775 -8.105169 10.390696 -12.6704 1.7562988 9.712743 -3.5397 -10.448831 1.1381223 -3.1342745 -3.3502665 5.8444886 3.1218727 3.4508324 -10.186603 -2.7760358 -3.6230142 -16.149557 -4.083105 3.9510765 -9.83663 15.378206 6.885793 -2.5529926 -2.5906894 -2.500353 -4.221218 11.610647 -4.2954574 3.8723955 -4.2548223 3.979285 2.777093 -6.322578 0.83724535 8.545412 0.25059482 -2.8142793 -0.47380155 7.2686543 0.07655526 -5.38387 6.4772468 -3.7149665 0.8174388 15.670202 -1.9120798 0.07911192 -2.5516737 -7.033267 -3.9996054 -2.8024206 -4.562225 0.5633614 -1.5651563 6.5547395 -10.662319 2.4604151 3.9546502 -0.40706724 6.339401 1.396955 -3.5723064 7.979961 5.795374 -0.53565866 9.154042 5.436641 7.3204823 7.9737024 2.9844818 -1.3569628 1.3906304 -5.4036703 -0.11489844 6.9016223 -13.772571 -10.431953 -5.519459 -9.578043 -2.3132136 8.501158 -9.198361 2.6223087 -4.8430467 -1.7056466 8.394115 1.9476242 -5.5370874 -0.6447387 3.633509 -1.0684084 2.1502898 3.1070864 1.3447217 4.09244 -11.113734 -7.8753924 -0.70383453 -2.4574606 -1.8028027 7.1072083 3.1393375 -6.509215 3.3735423 7.323861 8.244124 10.86459 -2.069731 -8.404166 0.5460339 7.64219 -6.20315 2.2078416 -12.29443 -2.0831122 -3.4167204 -8.359475 8.347073 -7.9765096 -0.34416914 -3.9179232 2.2421045 2.5209694 6.49564 0.6964849 0.46966815 3.3859465 9.275286 15.107352 -11.325139 1.7065616 3.5298984 -4.850214 -0.3354266 -11.174095 -6.379552 -5.1271634 6.9806886 5.4773464 -4.0797524 4.486227 -0.9527618 3.0023217 -5.116409 2.5526416 -1.8177791 9.650155 -6.2706676 1.9847407 -10.291513 1.4554182 5.3132343 -2.5601656 2.7123046	Dasatinib (anhydrous) is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as a tyrosine kinase inhibitor, an anticoronaviral agent and an antineoplastic agent. It is a secondary amino compound, a tertiary amino compound, an organochlorine compound, an aminopyrimidine, a member of 1,3-thiazoles, a monocarboxylic acid amide, a N-arylpiperazine and a N-(2-hydroxyethyl)piperazine.
5458394	-1.4510535 9.494211 3.3042645 -7.024268 1.9426417 -20.816965 -0.6483328 2.5249095 3.202102 4.522302 3.4915807 -12.257719 -8.113327 5.316327 2.2793427 -3.796588 4.21006 -2.4022312 -27.81464 9.3052225 -11.155223 -15.858087 -4.6229186 -13.276372 -9.204737 6.4765983 0.6939539 12.864883 -3.0564404 -10.649258 3.1226985 -5.7649627 -0.87449384 12.193654 20.418987 4.617137 -7.8456225 18.162586 -0.92945707 7.1823177 -12.125485 -3.4339116 -3.0458426 -3.1252723 -11.999439 -2.1582804 -2.866882 7.0835757 0.26408982 22.707981 11.3879385 1.6604562 11.196218 2.8658237 16.102646 -4.1669407 -0.8360908 6.139675 -3.3489933 -2.8963048 0.7588768 -15.184343 3.5940046 15.531786 -1.2211664 2.200842 3.860772 3.1554646 3.6553664 -7.352135 -0.17686972 3.4063118 -14.350053 9.452027 -2.559032 -4.655735 -14.6824 14.397084 0.9139527 5.611693 -15.399711 -6.210078 -4.066447 9.3524885 7.1258917 -4.384516 8.79798 3.6647298 15.587064 -7.434246 0.21563129 3.8462746 2.7347512 1.7002884 -1.4700868 -2.7303832 6.467364 1.6153915 6.4341483 0.86883014 12.314297 1.4381511 -13.492954 -2.3817873 0.3751691 7.402085 -0.8719024 1.2020617 0.22914323 12.047903 -10.806619 7.1662087 -4.7894545 -2.7819734 10.987422 -7.813669 -2.9577787 8.731464 13.078968 11.361249 15.467115 5.223615 -12.532076 -4.6039195 6.1253157 -26.685846 21.21116 16.684866 -10.83338 10.077647 9.914085 -2.1981463 -14.636641 17.068392 22.418972 0.64725137 5.6715417 0.56229717 23.381815 10.651749 -12.462994 -0.53685594 0.9778913 6.3955107 24.454016 -16.285652 -9.403356 19.414356 -15.822041 3.2559319 8.374373 3.1165648 -13.848995 6.128759 -4.450827 6.239496 19.494946 14.807563 25.843891 -5.805637 -22.49767 3.614733 -9.307737 -7.1119833 8.056933 -2.7192085 28.001492 13.354583 -12.618411 5.321773 10.344642 18.06977 3.2520325 2.3445377 -4.784994 -0.09811549 19.827347 13.80965 -12.91936 -13.8542795 -5.9355316 1.1882132 -12.476531 1.8379786 6.4661117 0.5642952 -2.3670936 -3.5939257 8.21314 7.0597935 8.296566 16.907784 1.0512519 3.8547187 0.9535006 4.3928914 4.384839 6.177167 6.127844 2.2469847 -5.4258914 -0.733028 7.2171607 14.69143 5.5007243 -4.526394 -0.59008104 1.4546459 1.4944711 8.5492115 -1.751448 -3.4258406 -2.481053 -9.960073 -4.083928 5.74774 -6.162383 -1.7515767 10.229838 -6.8148494 -5.272836 4.4093122 -4.422782 11.645349 -18.847275 -4.5906057 -12.833414 3.781424 -2.6192186 8.427779 2.87859 4.605231 -2.9852512 -4.473724 0.52841353 1.804798 18.706291 -0.14442553 -14.869567 -4.35772 -3.7567759 -2.3516057 0.8349791 -2.9427953 10.35641 3.3562415 3.0029757 -7.246265 -6.9229937 0.5123888 9.46535 2.1986277 -7.2975287 6.9784613 6.2309027 4.911187 7.2965927 -15.370684 -8.342403 2.3921602 -4.4499145 -7.9731693 1.307757 -4.402605 7.452299 -0.2405055 5.5596304 -1.7482346 13.663167 -3.6696472 -3.3005664 -5.282779 2.7642767 3.393267 13.40596 17.569683 -5.27709 -8.908415 9.3274145 0.63161916 -5.712492 -3.1745381 0.5370599 0.64899814 13.510612 -1.6480718 -3.1620307 -7.85995 13.556476 4.5848327 9.971792 -2.467974 18.500011 -5.733706 3.6783257 -20.527985 1.6145245 -3.9584994 8.074972 7.6773515	2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid is a glycolipid, an alpha-L-rhamnosyl-alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is a glycolipid and an alpha-L-rhamnoside. It is a conjugate acid of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
70679096	-0.5971855 4.209761 0.3680396 -3.352519 -1.1287414 -6.667817 -3.9541051 0.3173594 -3.5955052 1.774233 3.6166153 -3.0083308 0.42833835 1.5054042 0.33736926 -1.7099537 0.47986722 0.091067865 -4.737948 3.9636357 -3.473513 -1.5852851 0.11363983 -4.25289 -1.008997 -1.3184612 0.24350882 4.40052 -0.7532706 -4.2208242 -1.6387085 -3.5920057 -0.25185347 2.5267382 0.7051753 2.3537002 0.36127374 3.3099616 0.04137478 3.3359816 -2.8940654 2.1816711 1.8372467 -0.85406476 -2.8598917 -2.3001046 2.3980932 -1.2712654 -1.052397 2.1758611 5.40975 0.596562 1.3682603 1.1906667 -0.2345553 -0.8070448 0.5954819 -2.7854865 -2.9719534 -0.014609426 -1.0734215 -1.0779556 0.14254138 3.0365975 -1.2843735 2.1207416 0.27785945 -0.18068135 1.1286054 1.0035627 -0.45667547 3.9817843 -2.7890553 0.59995073 -2.6181903 -1.0122799 -3.5290468 3.4259906 0.5559411 5.0161386 -1.1865473 -3.1434038 -0.21773171 1.3886303 0.013312772 -2.9896026 0.37367865 -0.20368655 3.996786 0.8141161 -1.1590067 -2.070494 -0.80018467 3.0366044 -0.5852605 2.0005367 -0.07564094 -0.3909775 -3.4290667 -1.4616581 -0.14381877 -1.7482101 -2.823885 -3.614417 -0.2407183 0.34264967 -0.933271 -4.358133 -0.23684038 1.981862 -1.2574561 -3.830144 -4.512289 -0.18271777 3.2693706 -1.6334789 3.0567353 1.2929451 0.3132148 1.2315159 1.5993438 -0.7313493 -3.2787774 -1.6465235 3.4467025 -4.564676 3.839965 4.222627 0.951792 -0.23489559 4.2982492 0.08115017 -5.019093 2.9165525 2.365086 1.2879195 -1.9190128 -2.5140564 3.06754 0.9324761 -2.1496303 0.02411981 -1.0063922 2.3132403 7.789226 -4.8327885 0.08310391 1.7028608 -1.869287 1.8790205 4.036294 -2.3851628 -6.95054 1.3009477 0.122692816 0.8409673 2.8921652 0.78305954 2.5010796 -3.989956 -4.0405607 0.09986555 -1.3129326 -3.0862045 1.1271 -3.5755095 7.6650558 3.205223 -3.6438923 -0.110767126 -0.11098571 0.601231 2.9474878 2.0515027 2.0399144 -2.4416287 4.3528223 2.0837774 -3.8981147 -3.9744568 5.568281 -0.029722877 -3.2743526 0.7451222 2.2458065 0.3607284 -5.8586607 2.94597 0.49456444 1.9951553 4.978303 1.6088196 0.16881946 -2.6278791 -3.8547504 -1.369415 4.3017344 1.1856506 -0.2320876 -0.60375977 -2.0911126 -3.6938663 2.0014923 4.140163 1.0089881 -0.31048122 2.2424161 0.7886789 4.362094 3.772275 -0.15468672 1.520318 -0.039682522 -0.034880996 2.3896363 0.34269717 -4.177999 0.57875395 1.3699421 -0.7323849 1.699393 -2.0499492 -2.9557614 -0.073393494 -6.997757 0.41025478 2.7269704 1.1700605 -2.2286303 0.077251844 2.5184877 5.362508 -1.127802 -1.7870027 0.5926013 0.8468424 0.05467827 -0.5501462 -0.906455 -0.440374 1.1479656 -1.0494051 -1.5136447 -1.0761937 0.15899356 -2.830757 0.29959828 0.32681042 -4.1959004 0.4029013 2.2525234 3.5868163 0.7075922 -1.1265264 -1.8039594 1.0389631 2.4289138 -2.3660355 0.6314295 -2.0218182 -0.38726622 -2.5245657 -1.3872838 0.33308452 -1.412671 0.029171437 -2.2063346 0.3987513 1.6902404 0.5060482 -0.02030605 -1.3368449 2.8724036 5.385486 5.960569 -2.2286403 1.8900881 0.64577097 -0.98202926 -1.31952 -5.5986195 -3.2383416 -3.4972544 3.0799541 3.2429912 -0.3623135 4.0064917 -1.218718 2.0202978 -2.010153 4.8585014 1.3782378 4.461843 -3.3933883 0.10977046 -4.7824454 -0.42547333 -0.046194956 1.8781877 3.8149586	4-methoxy-4-oxo-3-phenylbutanoate is a monocarboxylic acid anion that is the conjugate base of 4-methoxy-4-oxo-3-phenylbutanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 4-methoxy-4-oxo-3-phenylbutanoic acid.
13363033	-4.0019803 6.9481473 -1.6950146 -3.4390957 2.6087744 -7.269315 -10.581745 -1.0856329 -2.6608164 0.8156538 9.451555 -6.1472616 0.040940605 10.380374 0.6886843 1.5297686 3.609128 -2.6465006 -14.224701 8.150618 -10.946907 -0.8283024 2.7871883 -8.148682 -5.3799863 -2.351212 -0.3687339 9.208905 0.30064502 -2.4666731 -0.74695385 0.66709393 4.758287 7.5855675 -0.75722075 4.579308 6.842756 2.7292278 -0.16574568 -1.6619545 -4.2386684 1.8885034 -1.6827619 -6.494893 -4.2425823 -7.8262196 7.907469 -6.051632 1.838549 3.1663866 7.9443913 3.70709 6.2035155 0.848796 0.5444016 2.1778662 -1.0801232 -5.753944 -6.8704123 -3.2434525 -0.7933699 -0.27798298 0.20462844 3.9366336 -0.7624872 1.9205297 3.0790832 0.24641621 3.2391684 4.05381 -2.4446645 6.465547 -1.8888918 1.7948556 -5.6556726 -1.3410269 -5.064861 6.7823153 8.932287 5.7908545 4.972359 -2.8932002 -0.10481036 -1.1675743 1.5451889 -4.0686693 0.6421201 0.64587665 12.50458 -0.2667684 -7.5409994 -10.699272 1.6692526 2.73067 1.4055507 2.6875634 4.199883 0.59305817 -5.0883875 2.4856982 2.4510496 -2.6196504 -2.5181413 -2.8559396 -0.6197162 3.7593732 0.39951926 -2.4549458 0.17794485 5.870483 -4.5688214 -6.110508 -4.224505 -2.8617365 1.5895914 -3.8411372 -0.9176272 3.128867 0.8255047 1.81335 5.8555136 -5.546437 -7.6977367 -3.357698 5.7392907 -8.370377 11.24276 6.9743567 0.585065 2.8316495 6.0821357 -2.9362972 -11.958014 7.7261796 7.655641 6.6869473 -2.2247612 -4.9968452 3.4423225 3.998545 -2.3504157 1.5013 1.2106559 5.366271 11.922732 -14.178588 -3.465315 5.120165 -8.077516 2.818363 5.9999046 -5.5710254 -9.275663 5.321973 -0.6413845 -0.89728236 5.6236796 3.6788595 2.3162758 -6.716711 -0.6016937 -1.0902306 -4.7685776 -2.5940547 1.1334268 -5.660002 14.498127 3.8705466 -5.572821 -3.5075853 -1.1471337 0.11479619 9.53137 -1.2773134 7.058464 -8.76694 7.7913847 -0.8714934 -5.403115 0.23341121 8.601032 2.0273454 -3.3564148 -2.8768206 8.70646 0.24326965 -10.017897 4.361151 1.2827365 2.2820747 12.695293 0.9763037 0.5292074 -7.399935 -2.8018515 -4.610743 3.2495239 -2.8176117 -2.3733413 1.7428876 2.78556 -4.4825788 3.5576718 3.6686695 -0.47812852 3.389986 -3.519516 -1.345923 7.4225917 4.289054 -4.5747347 4.9899282 1.7417587 4.860273 6.1030235 5.563278 -5.022817 6.598233 -3.100262 -1.2686701 6.342345 -11.222689 -9.082458 -5.015332 -8.099656 -1.1307322 5.7250605 -2.3224163 2.7143884 -2.0460954 4.9504085 15.279211 1.4846293 -4.8209834 -1.0361634 3.4197052 -1.5531477 2.995057 0.060348757 1.4436036 0.7527436 -2.1975882 -0.38082528 3.4946089 -0.15265764 -1.271073 6.023988 1.6223983 -7.776959 0.52664095 0.289984 7.936936 9.182234 -2.997997 -9.5526285 1.1794417 2.1528287 -6.8689475 2.3330956 -3.1542814 -2.9424384 0.5717 -4.277804 2.771019 -5.5592666 -2.8769312 -2.0876162 1.0746486 1.0792166 2.7322233 4.8213873 -4.4688168 3.8908882 7.461178 17.25118 -6.654586 3.825288 3.5189126 0.07752586 -1.3447287 -11.335579 -6.1415153 -10.726912 8.525711 5.772908 -0.9127756 2.1873848 -6.628463 1.8722181 -0.8793745 5.5833874 4.7711115 8.569451 -6.8881397 3.714115 -7.467292 -1.1964834 6.6238847 0.86291355 5.2812786	Haloxyfop-P-methyl is a methyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is a proherbicide (by hydrolysis of the methyl ester) for the herbicide haloxyfop-P, the most active enantiomer of the racemic herbicide haloxyfop. It has a role as a proherbicide, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and an agrochemical. It derives from a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop-methyl.
6727	-0.22783813 7.709062 -8.459973 -2.1069221 5.5310955 -7.0111065 -10.98894 3.0013475 -11.097101 11.302918 11.55018 -10.990781 0.26132149 15.543976 12.603567 -5.3473296 0.8984129 -0.6785857 -16.264067 4.6844006 -6.4083323 -7.2421207 -0.91622454 -2.1732554 2.6540933 1.841841 -5.9611206 9.300141 1.9498675 -15.17425 0.38724023 -2.878106 0.26830685 4.7182937 2.910297 5.103188 -0.7837324 10.412037 2.0276551 -2.1691985 -3.3553617 3.1633573 1.7276908 -8.873294 -1.0715754 0.048576534 12.407504 -9.296158 -2.4169533 3.7601824 11.777131 -4.8559456 11.735548 1.8689889 2.9743195 -1.4612482 -3.5287333 -7.9158993 -7.606907 -0.81035906 5.8804765 -3.428491 0.14325967 0.7318046 -3.5150483 5.197334 1.328152 -0.7410437 -4.435949 0.022695564 -1.9952738 -0.6652874 -5.9045944 3.6899383 -0.22781599 -2.5330286 -4.572067 2.9459133 10.765044 6.4112196 5.0784063 -3.275062 -1.7249508 1.684552 1.5972707 -3.8533595 5.566061 -2.7703278 6.965384 0.2661216 -1.1050019 -6.530281 1.4267473 -2.87853 1.8675838 3.8289895 1.4496778 0.16690797 -5.1610913 -2.4984038 -6.5246434 -7.540382 -3.2724624 -1.140907 2.3129196 2.1084523 0.2140997 -9.308254 3.6820707 4.2053447 -11.3101 -3.5491238 -10.080515 -3.3872585 8.429769 3.1412935 6.19047 3.788689 -2.8913221 6.993432 6.6058125 -5.283107 -2.5317519 0.31510845 10.374782 -14.220089 8.74728 11.355554 -0.4480413 7.000414 8.722464 -1.1354295 -10.883107 1.0262785 1.8167245 7.4074035 -0.64470124 -7.4380636 0.7614934 3.3604014 -5.6424046 0.66498053 1.453914 1.081344 11.306045 -4.2318983 1.9103544 -0.1897006 -9.005066 0.9639392 10.339158 -12.888396 -18.449593 3.603063 -6.150738 -3.8419254 0.8701392 -0.9224225 3.3606613 -6.36891 2.745918 1.8951893 -6.6423326 -3.1699085 11.860105 -2.7523203 8.51907 10.461517 -5.4955983 -0.7952994 5.8829746 4.394799 6.97392 5.267001 7.9368205 -4.325962 10.423033 0.010199256 -10.469149 0.31878266 10.142562 3.598568 -8.117835 -10.174346 5.42104 -0.2526327 -18.896872 10.111567 -3.5807183 1.2915809 12.477376 0.4413305 -2.07029 -1.6672311 -5.3838577 -6.420446 6.248077 4.2882996 0.48874953 3.403617 1.146516 -16.048344 -0.4871422 -0.28982043 3.4135408 3.495959 2.641498 -3.8913467 7.8340592 4.3061924 -7.2860274 14.718314 5.857108 0.58732444 6.9353104 2.616984 -2.2949598 9.060037 -0.6788386 -7.0093412 3.136349 -12.745121 -9.129649 -7.116603 -5.917084 -0.832164 9.958774 -5.479921 7.3124204 -4.0214567 8.871716 15.284016 2.6737053 -6.3605695 0.17515415 3.9387503 -5.087029 -0.2845701 0.5085947 -5.538602 -0.52585715 -3.9620788 -3.126185 2.0164747 -9.057944 -3.7764895 6.5333123 2.7770238 -8.473353 2.3171685 0.19908299 11.41844 8.736625 3.8541434 -2.8640401 0.908362 5.552782 -0.24658793 -0.21668567 -12.211642 1.7712027 -1.666863 -8.078053 2.7862625 -6.8676524 1.0459269 -2.5135646 -2.5011826 2.0246332 9.994812 0.42868644 -2.728657 2.0466263 10.549963 12.782829 -11.290336 4.604053 10.682686 3.8492312 -4.218256 -10.174457 -9.3737955 -2.8115141 13.790572 5.0517325 -2.0222008 7.8538713 -1.983784 3.5589833 1.751627 1.4322729 5.4558887 8.128688 -5.6797442 3.92123 -7.091597 3.1958451 5.7038636 1.8492162 5.2183046	Methyl green is an iminium salt composed of (4-{[4-(dimethylamino)phenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used to demonstrate nucleic acids by the Unna-Pappenheim stain, in conjunction with Pyronin Y. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, an iminium salt and a quaternary ammonium salt. It contains a methyl green(2+).
132282073	8.46228 21.076332 7.235164 -8.647187 6.6736484 -28.206404 -4.5316434 16.392286 8.845449 14.778948 16.218473 -13.980985 -5.386633 10.118311 6.625666 -10.0971365 7.2702265 -2.041542 -38.838905 14.694307 -23.994482 -24.187391 -21.708914 -18.703157 -20.210564 9.5480995 4.25897 20.61726 -8.192827 -16.81449 -0.4807999 -3.5323482 2.9647396 18.324095 25.124182 8.551661 1.6414386 24.04508 -1.8639026 5.204521 -18.328276 -0.6756516 -2.6660657 -7.659051 -18.433533 0.4444813 8.164727 0.8065471 -3.7736492 13.792498 24.777655 -3.21885 17.279787 9.615729 23.1152 -5.6210904 2.1912806 0.7180997 -10.070643 -11.715025 6.299348 -14.386982 8.787732 16.946238 -3.2274938 -2.1759448 8.57865 2.677433 5.917322 -1.6682242 0.2634102 9.110361 -23.217411 9.9214 -1.758508 0.077685595 -23.546394 11.713824 6.0099773 7.4664536 -13.615261 -13.793966 -1.955478 8.417547 4.695327 -4.0732355 15.338337 9.149571 19.861973 -10.497132 -4.5103283 0.6341094 7.158976 3.036079 -8.988393 -0.68015784 17.287733 -2.2046392 7.045499 2.7701943 13.1960125 8.491126 -14.050086 -2.4052851 -0.443707 -0.25448287 -0.16308515 -3.5710921 8.056278 25.208189 -21.808372 -2.9085712 -10.609824 -2.1881156 20.714108 -3.0192616 -3.6851864 1.3729812 17.65209 15.223043 23.07282 -1.6298753 -29.441736 -2.2421072 13.786516 -31.991465 33.59606 18.390213 -6.02826 23.304472 14.012283 -0.8322593 -22.317022 23.408983 30.953197 3.5930097 10.951936 -0.0016227663 31.251404 19.533981 -4.0212975 -5.8912544 3.9406936 18.164253 33.321167 -25.253077 -7.977064 33.37221 -27.019384 3.9608946 18.155205 3.7428703 -25.122553 1.8024049 -7.243848 7.2831173 24.337048 24.620247 29.413002 -12.554603 -20.931482 2.9677467 -23.903492 -11.755762 10.803324 -12.331243 34.66376 16.215515 -22.60374 0.06986359 10.752801 16.74704 11.913954 -8.039347 0.22740966 -7.5977006 29.09656 14.2477045 -1.8533412 -8.145609 -0.44571763 0.25592577 -11.303032 -2.5560021 12.888583 0.116764784 -2.8593798 -5.330006 4.749973 1.0139427 17.117094 17.156523 2.437611 -2.2119777 -7.4670706 6.6040893 2.7515354 -1.53029 -1.1917529 -0.121911205 -10.501911 -10.887582 13.994577 22.49337 5.018954 2.2642348 1.6512038 -2.823755 11.974783 15.615229 2.7428825 1.2521656 -2.7384934 -0.031372577 -2.3690698 13.72848 -5.214856 6.724532 14.263435 -2.1823037 -3.1672614 -8.019061 -9.919793 9.979118 -20.43669 -13.37994 -7.617579 0.570671 1.5109013 -0.65861696 -1.1049452 13.508348 -5.3852196 -6.9266863 0.5188472 2.4434729 24.16788 -4.4526587 -5.893814 -6.7192335 6.605601 -1.290228 -1.6218472 -7.408895 16.1631 -0.09956803 4.510372 -7.6478815 -3.9045653 -1.7895609 16.184084 8.26169 4.364896 1.8626654 -0.48197708 10.307332 6.7010055 -24.921783 -7.6625504 -3.9154887 -3.8748097 -10.117154 -2.5907683 -4.509276 8.798113 -5.882768 7.0772924 2.8921497 13.650891 -7.062268 -1.5792196 6.3525558 15.515497 -1.1982116 26.954317 10.132876 -1.5044756 -17.054226 2.4032793 4.392411 2.0140195 -9.46246 -8.477208 -0.16127737 16.555992 -11.948141 -2.8521519 -9.568091 12.735166 -3.237376 18.00296 -1.5103197 21.480083 -6.7030625 5.767598 -22.690523 -2.6539564 7.7294087 8.445829 10.310938	Oscr#1-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is a conjugate base of an oscr#1-CoA.
1549104	1.3318702 2.453595 -0.06844081 -4.4425 1.4359777 -6.5724607 -3.3864436 2.7083962 -3.6673462 4.0015864 4.52304 -6.8426995 -0.01684596 -3.665105 -1.679786 -4.54764 -3.4737492 -0.7406926 -4.6936717 0.28012577 -4.4342184 -2.8284965 -4.4105177 -3.6204112 -0.47924086 3.44413 0.675349 1.5658295 -1.4661162 -4.09474 -0.41356277 -3.1658168 -0.92568874 3.0642912 3.6295156 -0.4748352 -3.164207 2.7260566 1.8667017 4.2694774 -3.6555202 -4.1120033 -1.6001312 -0.06457274 -4.6915526 1.0690062 -1.2599989 0.9083413 -3.7433593 3.3390112 4.2207303 -0.35055584 2.1009133 1.9203762 2.5984218 -0.8770894 1.4293418 -1.3700024 -3.329912 -1.1968323 1.7895199 -2.0588086 2.3454154 1.5872593 -1.9776225 3.4779587 2.0615668 0.82010967 -0.37607753 0.2607847 1.8267349 1.9471605 -4.9821787 -0.77489895 -3.5271244 -0.2908789 -1.2071122 -0.82342917 -0.45740652 5.142287 -3.509576 -2.8893702 -3.6244135 3.7414012 1.621104 -2.5168242 1.8823005 3.2577167 0.8380772 2.8283267 -0.7946915 1.9029453 -1.7685925 0.10533187 -3.1032994 0.42272443 -0.21470098 -1.3299234 -1.0644953 0.7802819 3.0695543 1.4035188 -3.274181 -1.3445251 -0.44650945 -1.5189077 1.9513204 -1.3036017 -0.26719996 2.0309253 -2.3492455 -0.33601603 -2.0476391 2.0159106 4.7888503 -1.5439572 3.4785998 -0.25371182 2.9446914 2.9829183 4.6310244 -1.4806647 -2.9768715 0.22506298 -1.2919399 -4.0738354 4.6578503 5.42316 1.2680761 -0.2551518 5.9629292 -0.79792225 -0.991941 2.7863343 1.3984631 -0.9301511 0.86836594 0.29691026 6.804808 -1.4087315 -0.4863639 -1.880129 2.8928676 3.200824 4.1887207 -3.4633596 0.2467835 4.3253927 -3.5933251 0.6718925 0.7737188 2.365595 -2.875644 -1.5252607 0.7996834 0.4729592 4.9179416 2.7402532 3.1482184 0.294695 -4.09259 0.57920635 0.029778361 -4.251418 2.8527937 -4.2372136 4.294543 1.9672447 -3.3433113 1.2430804 -1.2200416 3.1441112 0.19186828 -0.38458788 1.1852611 -2.585927 4.358323 2.3749094 -3.170687 -8.687671 3.148353 0.6649701 -2.1809714 -1.0520678 2.3025913 -0.1529454 -2.1255455 -0.59071195 4.218494 4.113083 5.6635146 6.9032984 -1.5686264 -0.28959942 -5.6153336 1.7330742 0.79135555 1.84787 2.4550831 -0.08451845 -4.1950693 -1.4814533 0.942067 3.2604535 -0.78399694 -2.1488562 2.499 2.9303968 2.5064273 3.7645826 -1.7004374 0.8704284 -0.27888402 -1.8414692 1.096417 0.73348296 -2.6820476 -0.31182486 2.527204 0.15845092 0.5671373 -0.15066886 -1.9570658 1.6763896 -5.7450457 -0.017813288 -2.5989022 -2.969305 -4.7516346 3.9749568 -2.804066 1.5923828 -4.5144506 -0.93583757 3.442567 1.3999071 4.9179373 -1.4775503 1.8199407 0.8847471 2.768306 2.1487176 -0.9916935 -0.5766565 0.02803719 -2.614481 -0.83859867 1.381258 -1.7958575 2.638896 3.668592 -0.22971043 -1.038991 5.2772717 0.7107004 2.9999454 2.08503 -5.80492 1.5200251 -0.9925697 1.6821711 -2.6001961 1.1189605 -1.2063109 3.695634 1.8077301 1.2723862 2.8885572 4.7473326 -0.12791704 -3.8424013 1.1040003 2.962579 1.3102887 2.4096699 -0.08190866 2.1203623 0.23676378 -0.8410948 -0.984195 0.3111006 -2.786776 -2.1920125 -2.3244932 4.729313 -0.9505829 0.056627847 -0.146243 1.1003988 -1.4656315 6.4716167 0.29767036 1.3155512 -2.1360967 -0.6151892 -4.5896015 0.0869796 0.9483042 3.7926276 2.5095582	D-argininium(1+) is the D-enantiomer of argininium(1+). It has a role as a human metabolite. It is a conjugate base of a D-argininium(2+). It is a conjugate acid of a D-arginine. It is an enantiomer of a L-argininium(1+).
72340	1.5276765 7.1031265 -2.574336 -2.0621622 -1.5642909 -8.296209 -9.237312 -0.71703655 -0.3869506 2.5510771 3.109013 -4.106376 -1.0321226 12.5238695 3.2298133 0.5237588 8.257575 1.2247787 -9.523909 8.345901 -4.9332824 -3.4360926 -4.9516487 -6.274238 -4.136171 -1.8212836 -1.1288862 10.093664 -1.0641453 -2.8884017 0.17520048 -1.6591194 2.3460836 5.5758395 6.408541 1.102027 0.35634807 5.2727675 -1.2233931 -1.7598222 -2.709061 3.9667099 3.6032984 -2.3471727 1.3263925 -6.0618978 3.9905262 -3.0512266 0.97384405 5.4710155 6.147629 -4.7131915 3.7231843 1.117732 0.15816301 -0.5345125 -3.3485672 -2.4342444 -5.4882007 0.7442597 -0.21469882 -1.2051452 -4.4375186 6.831809 -1.713265 -0.19474757 -1.7560935 4.4686046 1.2080464 -0.58975667 -2.364945 4.4356694 -3.1307335 -0.8571207 1.061433 -3.973578 -7.6227994 11.013247 6.105956 8.875644 -2.8042445 -4.554864 0.9371988 5.1861835 0.6053284 -6.031075 2.3353038 -4.384868 10.5451565 -5.3139796 -1.049186 -1.5181785 -0.6201839 2.4020178 -3.0833013 3.9750566 -2.8741775 -0.3552866 -3.3421173 -2.7002301 -0.21737495 -7.952379 -8.321514 -3.0438206 8.419805 2.7263777 0.4817856 -8.967813 -3.3603475 5.0409274 -2.3910468 -3.110881 -1.7512074 -0.2665574 12.025511 -7.793876 2.5264893 1.8385955 5.4959273 4.882013 2.476533 0.19280149 -6.947108 -1.9180247 9.845015 -11.159735 11.141664 3.7953472 -1.7947928 5.1387715 5.2785068 0.31736088 -11.614887 7.543264 10.465562 4.499736 1.2984211 -1.5813663 3.9761248 9.933234 -3.3889825 -1.2489784 -0.52285486 4.0307927 7.62035 -1.5773796 -3.0122705 5.9775314 -6.3874907 3.2289345 4.2042065 -0.07169417 -11.64206 1.3604977 -0.7011184 -1.5099009 6.731512 1.5800432 4.5963264 -7.777163 -8.100938 0.59551984 -5.149125 -3.8403966 -0.32807258 -5.247385 12.096193 5.960697 -6.825662 -2.151839 -1.6645387 1.7627388 5.499257 -0.1037176 1.403443 -2.3606122 1.3033862 5.2562647 -2.1476374 2.6097713 4.4976816 0.8211511 -5.8291397 -1.481164 4.6228247 -5.2328596 -6.159071 2.2741835 0.065525115 2.0950394 7.78108 -0.21201208 1.3886349 -2.6343472 -4.2098927 0.19209728 5.705135 -2.2849655 0.4544583 1.8333715 3.3719995 -5.275436 3.0364215 4.848783 3.6306236 4.2243304 2.618296 -0.6650209 3.388512 5.5955086 0.19153276 3.168931 -0.43853003 -1.8553164 4.3635826 3.1587584 0.10377737 -0.8436972 -3.3078566 -1.6988289 4.5171366 -8.948281 -3.0116932 -2.6199133 -6.202474 -3.352693 1.893034 -3.5945706 1.593978 -2.29289 2.368732 3.391686 4.315199 -0.9777433 -0.30495003 1.5729439 0.4728082 1.7985954 -1.4988678 -1.974168 -0.122464344 -6.7606726 -6.1400743 0.6005238 -2.8772395 -4.0864477 3.340699 1.8246529 -3.1030617 -1.8015115 5.5737047 3.9821777 2.4012985 -0.45835063 -1.3661809 3.872622 4.3921156 -8.1416445 0.8680426 -3.6003447 -5.20973 -1.3684261 -6.9436026 0.9799027 -9.342958 -2.144671 -2.780704 -0.4390702 3.3307714 3.6910603 0.9850878 -3.4266455 0.6337837 8.865779 10.335217 -4.5839067 2.1350648 0.47396067 -3.1055114 -3.4718652 -11.409123 -5.9828124 -4.9772353 6.117747 1.8929565 -6.6721306 -0.96104836 -2.001816 6.8653784 -1.562872 0.5084294 -0.73943895 11.843485 -3.426663 1.2889382 -7.0371323 2.504522 -3.292628 0.35541946 6.8729434	Tetrahydroalstonine is a heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. It is a conjugate base of a tetrahydroalstonine(1+).
5359	-0.68980265 5.1750903 -3.2200217 -3.2318215 -0.19924815 -6.5149813 -3.3297234 2.8277566 -5.164909 2.0662751 2.917499 -4.9926896 1.5178392 3.5573308 1.6077764 -1.4540007 0.42470783 0.9695467 -5.358785 3.669246 -4.4533195 -2.2431908 0.34785753 -6.5479913 -0.017895438 -0.5857557 -0.49993286 5.3652887 -2.4404824 -4.3864055 -1.744092 -1.609352 2.4627342 3.3531034 -0.3606549 4.8568373 2.1820488 1.7285215 -1.733557 3.383833 -2.9140837 2.8656735 1.8723834 -1.9682791 -3.3623657 -1.3439637 6.6898713 -3.10194 -2.0393333 0.8118602 5.5216193 1.9000175 2.2754748 1.9267846 -1.0698501 -0.7243147 -1.4878597 -4.004204 -2.029437 -0.7485266 -1.1952949 -1.8463079 1.128049 3.1116986 -3.2767954 3.44074 0.06760749 0.20893955 -0.7310513 1.7334645 0.9490906 5.3938284 -3.4884932 -0.50135356 -3.2339234 -2.261044 -5.695391 2.8994668 4.8009324 6.235819 1.4638023 -3.4877746 0.9598411 0.9154372 -1.0380884 -2.4738548 0.3782844 0.31770575 6.1271014 0.33751976 -3.312035 -5.5432386 -1.2836448 3.9980319 -0.5300847 2.0867996 0.7123752 -1.0594035 -6.2917266 -0.42585018 -0.8488749 -3.957128 -4.1915874 -3.3701153 2.11802 -0.09519165 -2.4479563 -3.0615804 0.11988598 1.9334222 -1.2696097 -5.268018 -5.9263954 -1.8397897 2.6307507 -2.241815 4.854979 2.8325174 -1.1386354 4.7197275 0.9513744 -2.6071136 -3.5115428 -0.92251086 5.446435 -4.791263 5.6861587 5.3335314 0.34886277 0.84454423 5.5672426 0.5669258 -7.54399 2.2950249 4.2314186 1.1341028 -3.4015079 -3.865339 2.070745 2.0501294 -3.1912982 0.67227215 0.10633385 2.6811845 8.508972 -6.683705 -1.2755519 1.8936331 -5.1553855 2.2462819 5.814187 -5.3929086 -7.9769325 1.995923 0.078937605 -1.288306 3.2272813 0.124883965 0.97215587 -6.4466424 -0.5356973 -0.6355733 -3.0809088 -2.9588273 1.6850765 -3.5926306 8.551795 3.5496526 -2.192999 -3.22444 -1.3567228 -0.8138585 5.7385855 1.3702341 2.1669495 -3.5197806 5.3297305 1.236517 -5.7647343 -2.1129405 7.5327544 -0.9857999 -4.7084246 -1.7411036 3.838136 1.4433353 -6.767053 2.701193 -1.1860089 0.25705642 8.470021 -0.8388783 1.4119849 -2.907892 -4.5178933 -2.8071666 4.222734 1.3326213 -1.1027205 -1.121372 -1.2561609 -7.1991177 1.9254462 3.1001277 0.8257707 0.74600756 1.9981548 -1.691154 6.0003557 2.522787 0.5164822 4.684892 1.6551554 1.980717 4.769803 2.1315286 -3.5936177 2.0738926 0.7847923 -2.8184326 2.31302 -3.828128 -6.3335485 -2.5831604 -7.7155375 1.1275017 3.559492 0.15516706 -0.73532933 -0.8359026 3.4500773 7.986493 -0.30265015 -2.5458605 -0.7386347 0.6442019 -2.4632237 0.09279138 0.6227855 -0.60441816 0.44024652 -2.9988651 -1.9048733 0.7882521 -1.3301831 -2.7310493 2.3518758 1.1242611 -4.5234685 2.2104762 3.285853 6.1193376 1.9404006 -0.5176685 -5.0171833 0.33571357 3.7914724 -1.3423377 1.4811199 -4.2364416 -1.0984938 -2.7173028 -4.0556736 1.8583095 -3.9595902 -0.48486125 -0.030512296 1.2779174 1.5230954 1.9527911 0.86869895 -1.1545583 1.9196624 6.6438527 7.599921 -4.4708242 1.5212417 3.738675 -2.260965 -0.52721816 -6.8341036 -4.1612854 -2.867044 4.9342237 2.2151558 -2.027167 3.9677331 0.10839272 2.548522 -1.2107016 3.84785 0.33673286 4.4807205 -3.611439 -0.20508593 -4.882367 0.08021923 1.5176218 2.3137574 2.9422698	Suprofen is an aromatic ketone that is thiophene substituted at C-2 by a 4-(1-carboxyethyl)benzoyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antirheumatic drug, a peripheral nervous system drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.
39764	15.645762 10.693048 -2.4863484 -4.8945084 -7.6736608 -2.3887434 -10.942518 -0.08414232 -0.13920087 11.275305 11.032888 -5.859458 -2.5965455 13.579347 -1.2688532 3.7147787 17.17156 -1.1021652 -7.4230514 8.71756 -3.9899995 -5.4052944 -16.365814 -2.2710695 -11.415103 -0.0036005527 1.7917616 22.992867 -0.8880071 -5.658652 4.967106 2.137206 -4.46055 8.531242 16.797598 -7.368224 -0.6203707 7.1441646 -2.4449105 -5.172542 -10.636929 7.7783146 15.993765 -0.6972052 -1.2196333 -4.7278223 4.827711 -6.0533094 -3.8824623 5.213903 9.50871 -9.320304 4.1980233 -3.6382544 4.000055 8.036249 -2.4606464 10.094999 -5.9714108 0.6823255 11.449003 -8.518134 -5.925012 20.509584 -4.562312 1.1688373 1.2528708 2.4127958 5.8863173 -4.6915135 -8.153062 4.082449 -6.021805 -1.0122708 6.5385623 -5.893324 -8.018658 17.461355 7.60284 7.59346 -10.847335 -4.198522 -2.3591497 13.438274 4.1006 -13.152813 5.6645117 -7.911622 24.003407 -9.588528 3.2394803 -3.107182 -6.7005887 7.343755 -9.936917 9.649467 -0.8645778 -1.416833 -3.897031 -3.394287 3.8370144 -15.898786 -13.688818 0.27634075 5.4460416 8.591081 -12.305604 -16.143963 -8.2521 13.428297 -9.092983 4.532715 8.293614 1.3221061 15.065344 -9.251343 -2.168901 2.185368 10.722369 9.588108 0.20742992 3.8767872 -4.56183 -4.045673 11.432911 -18.737684 17.597153 5.757807 -2.2866428 14.968517 3.3562644 2.9841964 -20.0943 12.387269 14.020684 3.9999583 9.811522 4.203384 9.451628 11.853058 -4.894875 1.2842836 1.5171702 5.4131255 2.8568563 -6.4750223 -9.376435 15.080671 -5.4359336 3.3731358 -6.340749 1.4058394 -7.1850557 -0.06889135 5.6953278 -2.5128832 6.051566 6.741495 11.998653 -5.7879314 -14.867798 0.6340739 -14.573469 -6.865663 -16.839706 -6.5584307 17.783138 9.989204 -10.735985 -3.3308127 -0.48879647 5.721712 4.4765925 4.8102064 -5.6404734 -0.42197874 -1.7423573 15.082327 -5.98592 3.9295053 -1.7904782 7.4021497 -11.780073 0.97956777 5.808858 -2.233864 -0.7832362 -1.4447324 -0.42202395 5.289635 12.622933 10.238785 9.831028 -6.2892737 0.44712192 2.3274078 6.9883966 -0.68722844 2.670268 9.385814 8.588931 0.7082559 7.9860435 12.512769 10.010155 8.731074 6.5512223 2.3679128 1.1720533 15.331394 1.3637516 -8.049695 -7.8589654 -6.1780863 3.427458 5.037273 3.110366 -12.294125 -1.3187201 4.9367366 9.412587 -7.632555 -5.997886 -3.7301474 -0.610429 -11.410026 -6.697927 -0.80508775 0.9227344 9.694547 0.09780905 -1.8664033 6.6183352 0.8270956 3.8226948 10.870843 3.6836982 2.3950686 -4.0026994 -10.006135 -7.031672 -5.2767982 -8.402432 2.2973702 -10.844171 -2.3578703 2.5199392 7.545108 -5.669585 -7.527936 5.8450303 4.993599 1.7400947 -0.3967455 -0.5260389 12.640098 6.248166 -10.76737 0.86510813 -2.0971081 -10.970935 5.0596704 -5.9199705 -2.2223492 -9.66863 -6.0138135 -4.2914705 -4.9588184 11.558469 3.737304 -1.8886027 -3.6810763 -0.82531905 11.307978 12.686536 -8.081872 -7.185925 -8.826255 -8.082395 -10.214093 -15.481056 -8.47945 -5.8483844 1.3977487 -1.4423784 -12.627592 -8.44037 -8.407594 8.540581 3.5076933 4.8497114 -4.031426 16.906116 2.2568693 -1.4763961 -19.048393 0.80668885 -5.629001 -1.0486286 9.620614	Vecuronium bromide is the organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent and a muscle relaxant. It is a quaternary ammonium salt and an organic bromide salt. It contains a vecuronium. It derives from a 5alpha-androstane.
86289402	7.0477185 14.266508 0.9284628 -0.8628341 3.379665 -14.675908 -2.3781505 11.486666 8.657718 5.411404 9.417663 -9.273694 -3.7049527 11.7749 2.340082 -5.7537584 2.190437 0.7762621 -19.349943 7.916237 -11.694532 -10.189416 -13.162948 -3.8623538 -11.651048 1.8129128 -2.9048035 8.389934 -2.9349065 -8.133603 -1.1274879 0.25643915 2.6987882 6.5762777 13.726609 2.7919316 2.4286075 7.736044 -0.769724 -3.674804 -7.8227935 3.200336 -1.8597027 -5.241535 -8.233544 3.0869858 6.5192866 -0.8233412 -0.7387183 -0.82945275 14.310583 -5.635762 7.55118 6.2574353 9.549288 -4.9153666 -1.984965 -4.979063 -10.639318 -5.63014 3.8286915 -3.4945686 3.5681043 6.352608 -2.2612348 -0.025121197 3.1052186 2.8425007 4.2800384 -1.486265 1.748952 4.102488 -12.478951 1.7295187 -0.8021008 0.37457773 -12.411955 7.408815 4.90629 4.014114 -2.513982 -9.123321 0.67088866 1.9503485 -3.2269087 -0.41257152 11.273135 5.1006703 8.3749 -6.1887693 -3.095532 -1.342077 2.8994741 -2.1467938 -8.029276 2.6837997 9.6939745 -2.3537018 3.904394 -0.9155884 5.1876106 2.8380163 -10.2508 -1.3262938 1.1804407 -2.834097 3.4512036 -3.5382316 3.9311292 11.319829 -10.370474 -3.7917507 -2.7901392 -1.2644987 15.627767 0.4933768 -0.48367146 -3.4906108 11.488613 5.208494 12.947161 -2.570706 -21.602634 -0.1523511 8.385279 -13.510841 18.194918 9.441409 0.03095234 11.061421 5.327904 1.9275163 -13.273059 9.685326 18.247751 2.4829295 11.612627 -0.03851971 12.599607 11.13834 2.3238494 -3.895788 0.08260396 8.858171 15.379199 -6.2528906 -1.5387968 18.159996 -11.667518 1.2864329 10.588041 4.2158494 -19.538162 -4.2238517 -1.0924916 3.5282817 13.073187 11.945635 8.95736 -5.814789 -4.9643664 1.3230813 -16.6944 -3.6964555 3.5317073 -10.802003 17.436571 4.923327 -10.094267 -2.8074887 5.151666 4.1277885 9.229643 -6.976659 -0.17625704 -4.1045113 11.26766 3.6662521 10.66316 2.9635196 -3.5110786 1.4481301 -2.6338139 -4.607338 4.9705286 -4.1225333 1.0802429 -2.2141893 2.0135465 -4.1014657 9.012616 7.0777874 1.3244942 -1.1205189 -7.509448 3.514655 1.2972366 -5.75074 -5.5910354 -0.5859205 -5.1502705 -7.0680213 7.3511896 10.754592 6.1286407 5.9451885 0.5873191 -3.9882498 9.532256 8.888894 2.4658577 2.2073152 -2.335338 6.761712 -2.8214483 5.2107043 3.482197 5.211538 5.654927 -1.1524739 -3.4946656 -13.386235 -4.8910627 2.5884612 -7.1349797 -9.996113 -1.7599478 -6.083108 1.8282158 -4.935976 -1.9454231 7.5170703 1.2308242 -0.60014594 -0.907644 -0.67211056 11.557117 -4.3040614 0.5438419 -3.996207 3.501898 -5.8279376 -3.541644 -4.021986 8.2517185 -1.0851562 2.1415994 -0.92613214 1.6850429 -2.0832114 6.522307 3.5825055 4.4353724 0.50669503 0.9732553 7.5211463 -0.71412873 -12.899866 -3.4736853 -2.6149256 -1.219765 -2.3258789 -1.9680215 1.105917 2.213839 -3.8479872 -0.4033224 1.1051538 2.4334757 -0.5472168 1.3302658 6.465623 7.9138923 -5.292657 14.432557 3.9511344 5.407364 -10.762418 -0.25757474 3.180557 5.8490105 -9.58531 -6.1568084 -0.038782522 5.553547 -9.883868 -0.67819995 -6.4504952 2.2864077 -4.088669 4.657853 -0.91258085 9.151679 -6.1705666 2.6885831 -6.289462 -5.9505157 4.572491 1.1278158 5.2600436	2-hydroxy-dATP(4-) is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-dATP(3-).
7099939	-1.6346365 6.0100307 2.3889775 -2.0510974 -0.09591285 -12.490376 -2.2251563 1.4267194 4.2031255 2.3040426 1.8012905 -4.1087456 -4.3933997 5.1669436 3.530413 -2.4767842 2.823059 -3.3066566 -13.755846 6.903276 -4.4371037 -7.3313317 -4.596736 -5.976652 -3.4651082 0.41938758 0.51146054 4.507018 0.39205673 -4.637591 -0.20653437 -2.282283 2.693344 4.607857 7.4481845 2.2125788 -0.51472455 5.2955604 1.2113639 1.4769039 -7.1314726 2.5933185 0.43820548 -1.0823642 -1.8003818 -0.41740096 2.318433 1.2363272 -1.5599474 9.097003 7.2026725 -1.1098827 5.13478 2.032557 5.540269 -0.42390335 -2.4458358 0.773945 -3.6724465 -0.18510023 1.1434665 -2.9175677 -1.1353357 2.197469 -2.868593 1.2916454 1.1029116 1.7324169 -1.5919764 -2.3197565 0.672384 3.6966383 -4.591303 1.65884 -1.4662699 -3.286467 -8.835284 6.6280775 1.2403325 3.5939999 -2.4083576 -5.8041277 -1.4928687 0.7320751 1.1730078 -1.6873775 3.2796283 0.7509134 4.8521285 -1.8077494 -1.1916498 -3.0229976 -0.733251 2.0822725 -0.14895089 -1.6672596 4.1006165 1.4222789 -3.4664166 -2.0295982 2.9718103 -2.293889 -7.6251087 -1.5621978 5.139094 2.1154058 -0.32543415 -1.866043 1.888549 1.5101836 -3.1230652 0.5761635 0.103108644 -1.9747357 9.509294 -5.1676445 -0.027876243 2.0718977 5.226762 4.9240537 5.664576 -0.102883995 -7.475279 -2.479868 5.079091 -10.682174 8.211035 5.591937 -5.0922093 2.7790446 1.943012 2.228074 -8.200329 7.1353006 11.636952 4.4694786 2.1375222 -4.3638134 7.0108075 7.5851016 -4.0323515 -0.43083844 1.0901514 3.3004427 14.022116 -5.5831156 -3.4961503 6.8870068 -6.1726227 2.1651382 7.792322 -0.8139513 -9.2141905 1.3958949 -0.52056414 3.248298 9.214166 2.5700657 8.056854 -5.114206 -8.518553 0.39911845 -4.587615 -1.2804707 4.803515 -3.3950756 16.430658 4.300303 -5.818933 -0.80815244 3.0304506 3.3805866 6.520063 -1.6469723 1.1460721 -0.5993707 6.6739945 5.657978 -2.713484 -0.9338788 -0.6496794 0.7707076 -7.1415315 -0.4168492 1.57181 -2.567795 -1.9633641 -2.2231786 0.12375233 0.09670517 6.0969267 1.5300311 0.79217917 2.219713 -3.6587625 2.5559504 2.3815377 0.5411292 0.007401876 -0.3300795 -0.20833233 -4.061501 2.9715872 7.734992 2.3071434 -0.56034166 -0.48204654 -0.5166127 2.9637945 5.639845 -0.07427875 1.3673526 -3.1933303 -0.9095688 1.0347357 3.1867273 -3.2678382 0.5330616 2.6324236 -4.3240294 0.5315384 -3.7026782 -3.2245476 3.0871513 -5.1987395 -4.561258 -0.79794157 0.4463921 1.920714 -0.21197146 0.870665 5.1899333 1.2437965 0.3278228 -2.0891795 -0.20139256 4.0714912 -0.8580151 -5.049383 -2.29053 -1.2500114 -3.2368634 -2.1910465 -0.32229918 3.8523297 -0.8924887 2.1451602 -1.8456037 -3.0123076 0.4614078 2.892382 4.265087 -1.4846778 1.4596107 1.2159238 4.0077353 1.5282848 -8.338987 -1.9159912 -1.4479315 -3.8572097 -3.5086985 -0.72164524 0.90233386 -2.2093673 -2.6911213 1.412379 2.4726396 4.2376866 1.1880324 1.9128071 0.19304004 2.1341457 5.431447 10.391552 4.371922 2.1545613 -1.1055815 2.0809865 1.6911159 -2.2490764 -4.8144894 -1.9208215 1.6388459 5.705491 -4.665882 0.14429185 -2.8641567 6.683444 1.1754351 3.7924602 -0.9196903 9.977815 -1.9237293 2.9863307 -7.5268707 -0.2701956 -1.7772225 4.2575045 4.2529016	2-(beta-D-glucopyranosyloxy)benzoate is a benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is a conjugate base of a 2-(beta-D-glucopyranosyloxy)benzoic acid.
71398	-2.6145287 1.9537247 -0.9607964 -5.550401 0.13986622 -7.9620953 -4.0508466 1.1295636 -3.8381548 1.6900054 7.8503656 -9.625359 2.9950092 9.7195425 6.0140023 0.45328286 2.9259467 0.25489938 -10.474821 4.484354 -6.599636 -5.1402154 -0.01206699 -7.2664623 1.3346667 0.3312738 0.5262624 9.504669 -3.4045162 -1.498021 -0.030729577 -3.3873987 1.5198318 3.4610627 1.076197 3.2374496 0.5338783 1.6172028 0.2205447 0.10444063 -2.0360734 -0.9481327 -0.19835399 -6.7384453 -1.3619759 -3.9475422 7.340511 -2.455166 1.2308868 9.6684 5.6664186 1.8182912 1.446574 4.148958 -1.1365136 1.194525 -4.683499 -2.415984 -2.7266016 -1.9193914 -4.73852 -4.3678865 -0.09007383 3.726234 -0.28217685 -1.0214548 2.2140617 1.317044 -1.5199083 3.4628513 1.7037127 1.5529369 -2.0561225 0.52349865 -2.3904798 -3.749976 -5.023763 7.6759944 5.874787 6.7560287 0.87300885 -1.8813797 -0.4323913 0.44651267 1.5330257 -1.7066262 1.7339406 -1.8493552 10.499875 -3.5990958 -0.64636326 -5.614956 -1.0531883 -0.8539148 1.6256572 3.417972 0.29933137 3.0799363 -7.7633066 0.5966882 2.078167 -4.706159 -6.913174 -2.9209223 4.9489317 0.32399258 -1.3534449 -2.3745093 1.5683541 -0.21914124 -4.4001374 -5.1450334 -5.3125687 -0.44022655 5.426015 -3.7521389 3.5331645 -0.009646162 1.9664532 6.3000402 2.8661802 1.2852341 -5.984943 -0.094666466 7.570862 -6.884467 4.4327245 8.136193 -2.1941233 0.34762534 5.83384 0.4032764 -8.141523 -0.9114212 7.345338 4.1515484 -3.20726 -2.9799657 6.665101 2.8428261 -4.6744227 -1.5793089 -1.1399009 4.872704 9.503131 -9.897693 -0.84630656 -0.10089036 -6.5877123 1.8071082 6.5582476 -4.134333 -13.986234 3.1168518 -3.5071607 1.6938449 5.019376 3.1364245 0.15801466 -6.1817064 -2.9572325 0.9381823 -0.6960446 -6.263696 6.945024 -2.564845 11.3208475 3.5729642 -1.814352 -3.6646202 -2.0363214 4.1341734 4.6425166 -0.5906044 0.02155253 -3.339743 5.9411626 1.9973559 -8.054801 -2.0436196 6.7717457 -2.1647062 -8.153558 -1.321315 6.0128236 -1.0770277 -5.6405864 4.123943 -0.49644873 4.8433523 6.335745 1.2310538 0.3922521 -2.7955718 -5.436383 -0.1978123 3.0697658 -0.21207441 -0.42054018 -2.6432185 1.1748471 -7.7869754 2.7187757 2.592502 -1.4792706 -1.9017897 -0.1663545 -1.2432791 5.698554 2.008173 -0.47628146 4.5725822 0.62519693 0.05822447 2.1696177 1.4284022 -4.669988 4.1584063 0.7795429 -3.9720957 1.6896138 -7.8604746 -5.0420933 -0.17099565 -9.135558 -0.13431238 5.5916953 -1.3138214 -1.679918 -2.5668933 4.4115233 8.598183 0.5548701 -3.9560714 -1.1598037 0.50478864 -1.263395 0.6449655 0.2234725 -1.5953187 -0.29975772 -2.839041 -1.2603999 -0.64624596 2.6933966 -2.2733853 0.25711754 -1.8738534 -3.1906197 2.3385134 1.6484984 7.0762534 1.1242383 2.2372727 -4.0890794 -1.1727735 2.1313436 -4.9502845 0.2736033 -3.1295295 0.50050956 -4.4736037 -5.2113867 3.4349399 -6.044631 1.4589491 0.99560976 1.2558626 2.147474 3.3953593 2.4308732 -3.3622484 -1.9534405 8.188668 9.365951 -3.8082736 4.592254 5.856856 1.7195649 -0.87872136 -7.899498 -5.4521103 -5.429815 7.0605197 8.265289 -3.5952153 2.7049143 0.712474 6.669098 0.9826476 2.8682632 1.5678173 5.8176184 -3.9130023 -0.25095618 -5.199526 2.1768394 -2.580504 1.4081941 2.9131129	Masoprocol is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.
72551507	10.292849 29.205782 5.9612474 -11.519398 4.1496587 -29.33515 -10.824962 13.696219 -6.965284 21.827093 32.01281 -18.762253 6.090421 12.123983 9.635807 -10.685201 14.976905 6.9224644 -44.919838 17.63879 -17.260557 -16.507067 -16.809362 -24.093084 -22.905365 11.925209 6.758452 30.708704 -11.686597 -19.129951 0.34746787 -5.387399 -1.8673493 18.722538 36.35636 15.840154 5.3602285 26.392883 1.0554571 7.512827 -7.2714586 -10.235071 -8.608115 -9.220078 -26.110132 4.0848265 7.341958 1.4104985 -6.171664 13.157486 29.3158 6.57334 19.753258 16.698626 19.710573 -11.440724 -1.2675647 1.8923643 -7.1859927 -18.086517 5.1163335 -20.791819 8.889506 29.390133 -1.8314538 0.6752492 8.040045 2.1039376 10.97712 -10.632606 6.6455326 3.896768 -24.28035 9.894213 -1.1653154 8.422546 -21.588373 19.719398 11.623778 9.226721 -11.602247 -6.187417 3.328764 22.471128 4.3174334 -3.1279018 8.11506 3.544986 27.008698 -21.254091 -1.5983415 0.4674629 17.959417 -0.6811053 -9.793103 -2.8565936 12.256996 -1.2256105 6.9514184 7.6431885 14.599612 9.496902 -17.24827 -2.2036066 -8.842553 4.8980746 1.094386 1.0668405 13.131246 28.657047 -22.418665 -3.3346486 -24.842953 -10.095667 12.064178 0.47450945 -14.878482 12.296619 20.668327 23.128256 33.235542 -1.974153 -16.490364 1.441003 23.962643 -43.64921 38.527798 30.048912 -12.011427 33.62029 22.378424 -9.072545 -22.269463 21.367159 35.499313 -5.5296655 12.367683 -1.011633 36.853256 22.741793 -2.9309118 -5.308181 9.567856 20.229017 34.79347 -38.47068 -11.121886 36.661736 -32.1108 0.82567084 13.467775 -2.8330824 -33.982487 6.622611 -9.99203 7.010786 15.935323 28.754843 38.525326 -16.609735 -24.303192 8.856476 -21.841558 -13.728784 20.431057 -8.212252 29.761536 23.795086 -17.86964 3.0648954 5.328343 18.805046 11.244453 -1.4012702 1.9982022 -2.5499573 35.510067 10.156149 -8.225464 -6.052965 0.89535433 1.105828 -10.583832 -2.9857392 23.267807 3.2942464 -6.273501 -7.5633564 6.8728757 4.8535676 16.19551 21.370478 5.7991524 -6.997591 0.43481833 16.063038 11.31795 -0.7204882 4.7681866 2.243368 -5.0842347 -6.8987036 14.194754 13.150042 7.5835605 -2.6022038 3.1799827 -11.707077 15.331676 7.6140504 -0.62352157 9.051974 10.398189 -7.224963 6.4268155 6.970793 -0.8715682 -0.95276195 17.406528 -6.731757 -8.244611 3.6821525 -15.073762 11.25049 -32.848934 -2.5002759 -16.224207 -2.2205074 -2.5655172 3.9705198 6.72516 14.189585 -6.1565795 -11.212538 2.2253354 1.7811213 27.738077 -8.389373 -13.867491 -13.939052 1.8893512 -1.5265564 0.49081263 -7.8526692 9.562497 5.2415047 -2.7613518 -7.786191 -8.0881405 15.391926 23.876694 10.334493 4.128172 3.017687 3.4783294 0.83902144 15.871486 -22.16075 -16.27313 -9.616957 2.346341 -13.41212 -10.768591 -7.066375 7.666362 -1.352129 18.917835 -1.119045 18.251785 -8.662091 -6.2525725 3.2354631 10.883769 -0.32669112 16.625282 21.390451 -3.3235722 -8.392433 10.245222 -3.5813813 -6.570189 3.5320213 -12.628198 4.985583 18.960695 1.3548932 1.6760882 -13.005456 16.017822 4.7103357 16.146576 -2.767055 18.808733 -6.534611 7.931824 -15.083014 0.06773027 9.914536 5.4845653 7.2867947	(2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-).
91826544	-21.964518 31.145828 -37.220535 7.6734014 -9.555808 -26.691196 -23.777153 1.4212731 -16.287956 15.447246 -3.2794511 -51.70898 -5.0873146 18.732811 -14.966143 -6.53559 4.9465346 11.343313 -47.186687 10.2055025 -34.96344 -17.010168 -24.436386 -35.699085 -20.167593 21.913786 4.0241933 39.978466 -22.18326 -28.50624 -5.687367 -18.865982 7.744979 33.32883 29.820095 12.107884 -18.206291 -9.395071 -18.12425 9.7220745 0.23955068 2.643925 -9.747745 -10.464044 -41.36612 -26.663485 12.666011 19.60577 6.286408 24.316826 20.278126 -3.927269 13.400991 19.789309 -5.8772736 -6.2082305 5.715316 -8.008758 -16.136292 -11.209212 -1.8888556 -1.9028955 6.611958 29.79869 -17.150055 -0.7884579 30.011572 36.365852 0.85992306 -0.8479183 -6.2870183 33.94036 -35.274624 -26.176628 10.366026 -23.098822 -31.300484 47.160618 33.20505 46.32766 6.227172 -30.005816 5.9135537 47.21577 4.1267924 -6.613747 25.977087 -4.7705817 55.109016 -31.656155 -6.4925847 -22.998 -0.84038687 11.362828 -26.46419 36.454575 -2.122122 3.7645617 -21.907402 -3.0042598 -11.904656 -22.524895 -48.067394 -6.649109 52.42676 -2.2418563 5.13707 -17.443754 -9.173551 52.21422 -20.703932 -36.33087 -43.996357 -9.406551 46.294704 -16.128492 25.29248 6.5301332 24.039858 42.389732 9.2449 -8.745923 -49.370266 -9.390482 43.073467 -50.794193 68.43891 27.081875 9.897134 40.83245 54.137722 -28.408686 -41.159595 33.522377 58.755386 4.8068137 18.377645 2.0519142 35.963795 35.68719 -11.579187 -23.037354 -1.5940138 43.255955 52.794117 -14.771589 -14.363051 32.072968 -33.845764 -6.004021 16.09744 -8.941286 -81.962364 4.9337635 0.8668513 -21.2891 53.288525 12.960852 28.96153 -46.57833 -24.453266 10.409935 -61.41438 -22.15403 15.065077 -27.77637 60.288094 34.764103 -22.858284 -32.940376 -24.745703 22.633833 35.443607 -15.2785 -1.9619309 -32.896786 17.855747 49.236004 -30.403522 -0.47422972 12.052454 -0.0125602 -23.874794 -24.25322 38.283627 -23.534128 -7.1359057 31.484161 27.930752 3.5287037 45.62624 27.068405 15.869274 -17.347012 -24.46935 15.163477 16.741985 15.608212 3.1777859 2.0592642 0.08540897 -43.078167 20.98264 38.267517 5.7162066 14.013544 16.639473 -25.011938 6.2890425 13.257796 26.511427 15.67452 18.570593 -0.4069541 37.378357 19.472399 -0.014726721 -1.4219635 -17.67406 -7.276511 29.207703 -62.695583 -25.925907 -9.6678 -59.668312 -19.969946 8.41127 -22.568945 -20.122156 -3.9337451 -4.0253334 21.961948 5.336706 -6.9885764 7.1138897 -2.9476056 24.079077 -1.267088 17.877651 -9.685189 3.1602178 -25.725769 -17.814655 6.364255 -6.6300883 -27.035501 9.682793 -3.000554 -7.475239 6.7623677 58.780334 22.668213 -12.99493 16.967312 -26.895538 27.467203 33.58185 -37.32622 -5.046401 -19.87578 -13.729255 -29.036623 -50.0539 10.747135 -29.556898 3.4339776 2.1930327 11.157956 26.530706 17.989223 -1.5501795 -22.611591 -12.554014 32.120323 39.773422 -26.22031 14.722602 8.208013 -15.294306 -38.654987 -58.20993 -25.404722 -27.688997 23.960432 40.948788 -29.876995 -14.053267 7.442617 47.516552 -5.760931 7.4414673 -22.665462 54.130013 -16.418428 -0.7087577 -37.452347 23.604513 -7.6961737 -8.545641 24.408941	Cyclo(ENPVVHFFFNIVTPRTP) is a 17-membered homodetic cyclic peptide comprising the sequence -Arg-Thr-Pro-Glu-Asp-Pro-Val-Val-His-Phe-Phe-Phe-Asp-Ile-Val-Thr-Pro-. Cyclic analogue with head-to-tail cyclisation of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))].
3533588	-4.6391644 1.1462231 -5.910802 -3.6895425 -0.82427144 -13.181648 -5.565619 8.237983 -0.12450947 2.3526225 8.096521 -11.913173 -1.9641724 16.889023 9.861764 -4.180893 6.540938 0.6056889 -22.42089 3.7667215 -12.708784 -7.025762 1.3296504 -8.81182 1.4099652 -4.019239 -4.1154113 12.974546 -5.3625555 -1.8188769 -3.743362 -3.805574 6.2704906 8.830123 0.65962934 5.819566 -1.2204255 5.2313333 0.52076244 -6.246098 -1.582123 -4.7164903 -0.88132703 -11.263822 -1.7220623 -2.9375858 14.922873 -6.533976 -2.3395452 9.396229 10.228531 0.5471085 9.763566 13.910655 -5.403409 6.5243335 -12.867452 -4.301926 -6.2223554 -4.690773 0.70468634 1.128122 -3.202246 -2.6599648 -2.884196 1.2796365 5.8267856 2.1172035 -1.2526305 9.999174 5.41185 -4.7158766 -0.4683252 0.81239283 -5.2993197 -7.806674 -5.4588246 13.547266 22.338879 11.684459 5.258133 -8.345759 -2.9030585 1.5761809 -0.31485245 -5.74765 -1.8049502 0.45621556 14.682432 -2.2072213 1.861697 -10.054567 -6.4154997 -3.544572 -1.1181748 7.3316517 8.108215 -2.3580015 -5.4799685 6.0828376 -2.8233128 -6.7657094 -14.519453 -1.8336072 5.6131754 3.212461 -0.59289765 -4.959183 4.7565756 0.8494373 -16.031395 -0.9742172 -0.98115075 -4.832379 11.585693 -0.7227999 2.457652 -2.604891 5.683112 15.213101 7.8146214 -3.821139 -14.294974 -8.909764 12.276894 -9.147996 9.876227 3.0118346 -3.2722404 8.880878 4.8372984 -6.749385 -13.098271 1.7857777 15.142705 8.416644 5.203266 -9.816182 6.1338787 11.034475 -9.224168 -2.7633886 -1.7106886 5.704895 16.22091 -3.6293268 -6.922102 7.7433424 -9.744902 -4.0605907 11.135631 -10.905066 -18.556553 -0.46956912 -2.6586242 0.34703568 8.925024 -1.7432692 -5.9301085 -3.2670586 3.4863968 -0.52099353 -8.179762 -0.76836556 8.3684845 -6.3642406 12.568434 4.268052 -6.0659003 -7.8060684 4.6623144 4.549473 14.136374 -9.165482 5.4726787 -4.236454 8.321365 1.5570937 -5.770176 5.61362 5.5855827 4.905469 -8.156317 -6.528295 5.5777793 0.30995893 -10.775087 9.510275 2.2842963 1.5128568 11.345141 1.4650886 2.5570714 2.8998528 -12.425496 -6.2661996 9.012679 -4.606199 -3.7107043 -2.7391334 0.9315392 -18.822031 11.349763 7.6815557 1.6172485 1.7830586 -2.9450524 -3.8553174 8.625479 8.270607 -12.268946 14.881294 -0.1482606 4.012491 10.797812 -1.7488546 -0.057507023 3.364109 -3.751646 -1.6911937 4.165594 -17.053055 -8.989347 0.3961524 -6.706766 -7.067537 13.256696 -7.629178 11.070027 -8.898575 8.115828 16.094042 6.529385 1.8814882 -2.3126035 -1.5321373 -2.3255868 2.459855 0.32025415 -2.1646562 4.8632045 -14.546467 -8.836944 3.9283943 -0.7358018 -1.063331 11.928114 -0.1447629 -6.8824267 2.3876684 1.9009582 10.794542 11.996134 1.4176257 -10.893328 0.4379902 4.973521 -11.6196575 6.7427297 -9.557076 0.33124456 -6.496543 -1.8884401 6.169008 -12.389256 -2.6647305 -2.7451339 4.5325656 2.766645 7.9952283 9.745346 -8.8081455 2.2576065 26.559313 21.161467 -6.120168 7.43581 9.691735 0.08215951 -6.3907337 -19.014275 -14.565707 -16.017868 9.277464 12.539841 -12.259086 5.251072 -4.474532 12.650767 0.6792199 7.7288194 -0.040299594 16.793638 -7.331989 3.6268077 -8.073895 5.32248 2.8981867 9.580052 4.748346	Bromosulfophthalein(2-) is an organosulfonate oxoanion obtained by deprotonation of both sulfonyl groups of bromosulfophthalein. It has a role as a dye. It is a conjugate base of a bromosulfophthalein.
135750019	2.3554773 5.668958 -4.5361476 -2.566133 0.23711762 -5.173582 -3.9539673 0.7315127 -3.775455 2.997766 2.6332197 -4.4876504 1.7027069 5.60512 2.3963237 -1.7874887 1.3660024 2.51606 -5.0373716 4.269955 -1.8779775 -3.1176813 0.25398147 -4.277879 -1.8305786 0.76427865 -1.3715134 1.2145592 -1.8096267 -2.2035484 -0.29201615 2.6903334 2.8471315 6.1654134 2.4251385 2.2298849 -1.5054965 -0.121087566 0.7298536 -0.31914946 -1.5005112 2.7275352 1.5342165 0.08972894 -0.8834758 0.72140676 5.952226 -3.14104 -1.0597115 0.36817726 2.6421716 0.6142633 2.0590153 2.9473076 -1.2311012 2.7782166 -1.5247643 -1.5551649 -2.5131423 -1.2755883 -0.38927206 -2.1964703 0.035182588 3.4597108 -4.1624317 -0.5452155 -0.52158135 2.884015 -2.9748428 0.7563405 1.1567756 4.279697 -4.6982007 -3.9405963 -2.0473766 -4.317563 -6.934296 5.0947633 6.5954123 4.759593 1.1209431 -4.9462895 1.0059791 3.118392 0.5369426 1.1024901 0.3152373 1.1494538 6.5025334 -3.5610273 -3.8074727 -5.775442 -2.9487128 2.475206 -1.4307034 2.6225626 0.6123745 -1.4109285 -3.4522424 0.48623842 2.0285954 -9.485353 -5.11974 -2.609527 5.7793856 -0.21239161 -2.3587787 -2.7520862 -0.63776463 3.1332114 -2.6170247 -1.6700709 -4.8959246 -3.6061714 5.504532 -4.1642556 3.5005043 1.0707452 0.23895445 6.045133 3.4806974 -3.6125345 -4.741753 -1.4803736 7.771758 -5.9605885 8.698196 4.1318474 -1.5172156 2.5830042 1.671842 0.33933035 -7.6655536 1.1520485 9.709952 0.96260935 0.5755869 -2.9122744 3.0102096 4.3042316 -3.3353398 -0.36161178 -0.14935517 3.9509964 7.5242977 -3.3812556 -3.4688685 4.654597 -6.2154226 2.2610223 5.127965 -1.7698733 -6.164008 0.91061676 -2.6397707 -2.0068488 4.985796 1.2519441 1.1604369 -8.86087 -0.7256702 -0.80056256 -6.1407247 0.025840342 2.5514553 -4.132076 10.471512 4.1368604 1.083533 -2.8153706 -1.4637557 -0.710204 6.7529693 -0.29234385 2.4109688 -1.8572254 4.2166634 2.2379599 -3.2801342 2.6410365 3.6221473 -1.655987 -5.34553 -3.3117716 4.1634007 -1.3992931 -3.6235394 1.9042019 -0.97999024 -1.4829557 10.869299 -0.035351716 1.4384913 -1.6652915 -3.7716894 -1.6374859 2.7776268 -0.70185757 -1.2707838 -2.7255886 3.2798295 -6.2653112 2.0100126 2.6850946 -0.8839505 1.1956832 0.4011009 -1.7313159 4.2588525 2.3948433 1.4856567 6.4764957 4.1558657 4.354579 7.002965 5.082742 -1.513609 0.6360136 -2.244257 -2.0253048 3.633216 -8.733812 -3.4431438 -3.1952817 -6.56986 -2.065044 4.5094075 -3.3734417 -0.021729756 -3.0023465 1.4849805 5.7538147 1.8857553 -3.2063546 -0.6420809 2.4993453 -2.2542422 1.562093 1.685583 -1.2446607 2.4822485 -6.6450424 -3.6339147 0.89709896 -1.6578711 -1.9097334 3.0403848 1.0484087 -1.7952229 1.8689339 3.509526 4.9295206 0.10176155 1.1321031 -2.4657638 1.7976604 4.9234395 -3.4021752 1.5551492 -7.383682 -2.060892 -3.7840633 -6.7849545 4.2927094 -5.268818 -1.2011001 -0.1402106 2.1633875 3.0923178 4.8100266 -0.48648098 2.3712654 1.8718033 6.737767 6.520921 -4.0612044 2.9576113 2.502659 -2.5074236 -1.6389617 -2.8223205 -4.6712346 -0.14562424 4.494667 1.432892 -3.321625 2.9954932 0.93190867 2.778783 -1.2618198 3.626287 -3.1074054 4.0913234 -0.74531007 -0.0019030422 -6.261523 1.1230408 1.0533206 2.36734 0.1214489	Ent-Photinus luciferin is a 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position. It has a role as a luciferin and an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles and an imidothioate. It is a conjugate acid of an ent-Photinus luciferin(1-). It is an enantiomer of a Photinus luciferin.
129626809	5.1926394 5.469278 2.2729208 -6.8999014 -1.5263301 -5.522971 -4.9123173 4.2938576 -8.0240135 6.2058682 10.186469 -6.4930835 4.6506405 -1.1515102 -0.3105067 -6.1238604 3.4516566 4.7377505 -9.9306555 1.5210452 -3.3882515 -4.4044795 -0.8654248 -10.621565 -4.1507826 5.5330257 4.3312187 10.378913 -5.42807 -7.051771 -1.7076899 -5.7165627 -1.9857856 5.432573 10.105804 6.1976385 -0.6915511 9.502684 0.39799842 7.481225 0.12660542 -7.3128138 -0.08707145 -1.6021354 -7.943536 3.269013 -1.4915476 1.2003301 -2.854509 2.5232747 7.735773 4.5177903 5.2260375 6.2941003 2.2259068 -4.757735 -0.58163285 -0.97637594 1.2219099 -3.1263435 0.25759417 -7.436374 -0.8698084 9.767107 3.2174253 1.2642171 1.6245323 -0.5558748 5.5734515 -6.648044 4.23547 -0.7326614 -5.815079 1.6012355 -2.9801078 0.6508018 -3.9387894 5.7231364 2.6764207 3.3182235 -4.830812 -1.7949818 0.5566869 8.54463 2.0954862 -0.80237156 -2.3186662 1.3248289 8.558718 -5.3154697 2.3144164 5.647538 6.0508733 -0.4614809 -1.772323 -0.40515995 0.4960809 -0.46824107 1.2217096 4.0481286 4.2821207 1.3460188 -5.179148 -1.7971562 -7.765949 5.6923313 -0.015417406 -0.67135954 4.226524 6.491794 -3.9997404 2.2637599 -10.212769 -3.7690501 -0.0055759847 0.62748563 -3.647723 5.7905087 5.403497 8.948496 12.2267885 -0.3303409 0.9639012 -0.51598334 5.620068 -14.9062195 7.69581 10.261768 -1.4691911 7.30178 9.531458 -6.873707 -4.948372 3.4956686 6.6029544 -3.3138113 3.4484534 0.35628808 12.7684965 3.0570998 -3.0359983 1.0217799 1.7776766 5.4039145 8.575045 -14.863959 -4.3714375 8.664649 -5.8554945 -0.35236046 -0.64257413 -0.7289217 -8.208071 1.7219121 -1.528785 0.38833496 2.022645 8.0400095 13.094946 -1.978117 -11.589603 5.5948935 -1.4680985 -6.1083546 8.328024 -0.9253681 3.1471283 10.401663 -4.641487 5.542978 0.976505 8.469112 -1.1321112 3.562884 -1.7671504 1.3928516 11.348652 3.8016183 -7.0687013 -7.853932 3.7181306 1.0950125 -5.959891 0.502249 6.2104006 2.688135 -5.0920506 0.3442754 2.2367198 7.1963763 3.323945 11.620503 0.18402563 -1.6358981 0.70795 4.23313 5.6362147 4.398221 5.3089967 1.7248778 -3.1894255 0.59165585 2.5723736 2.1466177 0.92031354 -6.0412397 1.804213 -2.306028 2.9372652 -0.7803993 -3.871732 1.7836585 6.55179 -8.279447 4.495885 -4.034106 -3.0335617 -6.243397 6.224743 -2.5207608 -2.5002322 8.835016 -6.7741003 4.2582307 -14.842411 4.274613 -4.891155 -0.09269151 -5.0328445 4.991708 2.3912342 2.2454398 -2.8863122 -4.957287 1.9314934 -0.36265025 8.41399 -3.47361 -4.9478493 -3.8322875 -1.7799306 -1.7240082 1.3639439 -3.0105202 0.97790945 3.620567 -0.39740834 0.72521806 -3.9837368 8.381689 7.4535847 1.0288507 -1.3668803 1.537837 1.7655301 -4.133863 8.63352 -3.6265323 -6.9099402 -6.4354744 4.0560017 -6.408095 -2.3468695 -3.8438077 2.1986718 2.8768847 4.9892864 -4.330725 7.530689 -3.007861 -5.219633 -2.4806907 3.4065745 4.0481157 -1.5883709 9.826051 -1.0140865 0.55466324 4.874805 -4.257548 -7.698241 4.5104 -3.8251941 -0.7408284 6.628508 5.5211024 2.24781 -2.659315 6.215159 6.1304717 7.774938 3.108438 3.640435 -0.2136561 2.4390135 -3.4029431 3.0540519 1.3078288 3.9350903 3.9692023	5-oxo-ETrE(1-) is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z)-5-oxoicosatrienoic acid.
124202387	7.230331 10.619779 0.7746815 -5.166048 -1.8913467 -8.427699 -7.41579 3.3155324 -8.722894 7.150823 10.967907 -7.011697 4.2731233 5.0279875 2.917749 -6.305992 7.230356 3.6204197 -16.546396 6.0082364 -2.351923 -6.8222995 -3.4693666 -7.9361825 -8.091255 3.8878906 6.688568 11.716572 -4.5295014 -7.922096 -0.37066272 -3.2243283 -4.155182 5.8584557 15.887315 6.186574 0.14488024 4.8922358 1.6563337 1.929944 0.73824394 -3.028098 0.5142557 1.0973608 -6.664877 4.12162 -1.3206098 1.5962749 -1.9265431 2.072531 6.87134 5.5630136 4.164975 5.0762415 -0.2572095 -2.9436822 -3.5244985 1.7868786 2.2108517 -5.217049 2.214296 -6.902261 -1.19917 9.024296 1.3858498 -0.055854864 4.192967 1.2115424 4.965174 -10.203192 7.0296607 -0.18739553 -6.8900824 0.15608609 -0.99877733 0.84020007 -7.2799983 8.455506 2.2666984 4.907906 -4.233275 0.93967855 1.1860124 11.101106 2.2728565 -2.7982857 -3.765251 -2.7068734 9.565348 -5.0623255 3.953025 2.8661857 6.630096 -1.5094507 -2.189722 1.6967689 -1.6652687 -0.036796585 -2.002554 1.3541812 4.7331843 -1.5153682 -7.042563 -2.3239932 -2.6234984 6.9379983 -2.8942933 2.5763412 3.2787757 4.7390814 -4.380554 -0.8231142 -9.53452 -6.2093725 0.3485988 -0.85344213 -7.534159 8.293433 5.6371474 9.780779 11.1331625 -0.72294724 3.4971595 2.3059444 8.720239 -16.84659 10.356054 9.614812 -5.2913375 7.2429085 7.9815936 -3.1432376 -5.7487416 4.9007964 9.675261 -5.9014726 2.284015 0.6885542 11.467152 5.2587256 -1.0202554 0.28601453 3.457571 5.5762715 9.022559 -12.752953 -5.0536838 8.281364 -6.24452 -2.4443564 -2.31393 -2.1607018 -9.29575 3.7646234 1.5880599 -2.7252982 -0.26162234 9.020685 13.174081 -2.624624 -11.435685 7.215679 0.6967178 -4.501892 8.619008 0.16482729 6.7711267 11.171003 -3.048032 3.157727 -2.38803 10.5501175 -0.31358582 3.1530156 -4.334725 4.2109876 11.633927 4.1608543 -3.723749 -3.444349 2.0202734 1.6868546 -10.0343485 -1.9018869 5.18334 2.9884977 -5.696637 -3.6794615 2.6257133 4.823824 4.0331354 10.0264845 2.4626553 -3.088537 5.5545316 6.9378853 8.314296 1.5655347 6.8351555 2.9290724 3.4844992 2.1755922 0.34612647 0.37370768 2.2023652 -4.3489757 1.3376667 -7.033773 4.4360204 -2.8512428 0.287932 3.1755614 6.863792 -7.406028 5.2760553 -3.132129 2.1420631 -7.358106 4.471629 -3.819745 -1.9298712 7.379236 -4.640717 4.2154493 -11.749538 3.3785684 -9.023406 0.16813616 -2.000764 6.1561584 3.5770495 2.2002387 2.8822088 -3.0153143 2.650334 -2.9926019 4.7799625 -4.562154 -7.5198 -11.475256 -5.019634 -1.9697409 0.4709797 -4.710387 0.72084075 6.3618145 -3.5983925 -0.8099118 -4.5005126 6.8081317 7.5089116 2.962758 -0.5380464 2.3263397 2.8867188 -4.458847 9.065027 -1.4450139 -10.095369 -5.7482443 3.850102 -6.5310965 -3.438995 -3.7157054 0.832656 3.5411842 10.987722 -2.0140107 8.323658 -1.0110378 -3.7927494 -2.1365023 0.7086487 0.17106369 0.5793092 10.72948 -0.123909734 3.1367772 5.7954707 -3.4734867 -8.162635 6.799929 -3.2161725 4.1539927 6.4988823 4.189271 -0.46551967 -1.7207565 8.774768 6.8149548 5.3533945 1.3555143 4.5196013 -0.65788686 1.0190684 -1.8149102 0.037358567 2.1449797 3.4050796 3.3330076	5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid is a 5(),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid in which the 18-hydroxy group has S-configuration. It has a role as a human metabolite. It is a conjugate acid of a 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate.
72551429	6.6058335 3.1844885 -1.7545317 -2.5727758 -8.634972 -3.6294842 -5.1630826 -0.6952516 4.8910966 11.604584 11.091713 -8.257004 -3.336831 15.75537 5.0408964 0.6494076 19.649113 -3.4582162 -12.544635 6.2925735 -5.5037627 -15.506447 -10.720539 -0.32545173 -12.146476 1.7276335 -0.3608463 20.064596 0.06803471 -9.030915 3.9178925 1.9271104 -0.60035276 9.89854 14.225367 0.55730975 0.16837645 5.8232126 -7.6670346 -0.48373944 -8.791344 5.8810177 18.776524 -4.3281574 -2.5060837 -2.909361 4.8781896 -2.5771215 -3.5497706 6.035644 8.535352 -8.186829 8.123288 -0.82043403 2.5677593 14.549888 -0.6092441 9.315139 -1.6512622 -1.5632726 11.71137 -10.802942 -3.9976919 18.449085 -5.9936514 -6.187816 5.6017017 5.901558 2.331533 -4.407243 -9.2768345 1.9726981 -9.445374 -0.042654723 7.6248126 -4.669018 -1.7289844 13.788948 6.0342226 5.4891043 -3.8831508 -1.0804305 0.5750548 11.328667 3.376847 -8.393787 5.9336414 -7.2404613 15.217972 -5.2806263 4.925186 -3.5327559 -4.4235153 2.389753 -2.825214 8.019253 0.82205766 5.453892 -6.91471 -3.329056 1.6998739 -12.754799 -7.4505467 1.770818 9.563337 7.2728734 -9.653938 -8.894512 -4.1381974 11.836323 -11.89861 5.412085 4.0965586 -2.8570206 9.122477 -6.1489453 -1.5818946 -2.5933192 7.9925337 10.918209 3.0344238 4.9071107 -4.163654 -2.447175 10.075841 -15.634934 11.172462 5.780334 -5.3572764 11.674033 1.3144752 1.2750493 -13.288394 2.1583433 12.373336 6.1173587 5.992976 4.288864 12.059497 10.050322 -8.65316 -0.052264035 2.199617 6.1222796 3.5194063 -10.567848 -9.822648 6.871186 -6.9736657 -0.8315872 -5.2619467 -4.5723057 -10.292821 5.438368 5.85014 -1.1479654 5.5537724 5.6017847 9.163409 -6.6563387 -4.9903283 2.6136014 -8.331798 -4.4839 -15.414594 -0.14330184 14.871023 4.8832054 -8.693818 -6.6982536 3.0032454 8.187211 1.6322598 0.73841923 -3.2886014 -4.5052857 -0.59578955 9.928789 -2.9435017 5.343563 -5.128275 4.2982492 -11.009386 -0.90576833 6.7131886 0.36430562 -6.706883 2.816359 2.6272473 1.6524619 10.102471 5.942069 5.766681 -7.5924215 7.5672836 2.8263826 9.146768 -3.4627252 3.013494 5.225727 4.649415 2.2553675 6.7907467 11.477358 4.016343 6.7349534 6.0964165 -2.903232 3.9056256 7.3708997 3.4146307 -0.35774755 -8.877517 -8.39399 4.300986 3.5480547 1.0805708 -1.5776665 -0.06816557 4.305461 8.839023 -9.213842 -6.019844 -1.3739675 -0.0041853637 -12.533369 -3.553549 2.6154268 2.5086827 7.150962 -0.7258155 2.0223432 6.4632397 -2.9761827 2.2695885 4.3184576 2.9629464 1.5623778 -3.1689858 -13.634839 -6.63642 -1.1174507 -7.4897237 3.1566994 -6.950456 -1.7079477 -0.23088773 7.6532207 -6.808838 -8.108107 3.1183486 4.586864 -1.3213603 3.8625367 -1.047003 10.889711 5.91674 -5.912943 2.486431 1.0010502 -11.267541 3.2037024 -7.5872436 0.19214085 -5.953883 -7.9548454 3.9345603 -1.9031693 7.4412193 -2.3365455 1.28131 -2.7465787 -4.9747972 12.471965 10.808847 -3.3547869 -4.239837 4.0399323 -4.0607615 -7.700596 -15.6592655 -3.9978762 -2.6169052 2.9366963 0.38534826 -8.900747 -16.882265 -0.82144225 13.414527 6.9666023 7.2437844 -2.578158 19.768904 2.7114663 -5.389081 -18.133322 2.2700932 -2.5885081 2.9173725 8.200176	Dysolenticin A is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a delta-lactone and a tirucallane triterpenoid.
210332	3.5423486 10.52758 -4.2856603 -5.3345103 3.357146 -2.32677 -12.973517 6.1453433 -5.681238 4.6131687 9.125825 -8.0378475 -1.1518662 11.475176 1.624884 -1.3685025 5.8396025 2.8336842 -8.239745 6.989522 -9.537927 0.6662585 -9.459295 -6.929398 -5.1508455 -0.15317555 0.9580265 11.543125 -1.9916985 -3.0841517 4.161642 2.0917575 2.6834369 7.8002 7.1384654 1.69844 4.573349 3.2983663 1.3253657 -5.1761007 -4.878273 0.8585093 4.1211414 -0.48876667 -3.0847378 -3.4999003 9.305199 -6.515297 -2.1622984 4.011086 7.321442 0.33684984 4.1832304 1.5007397 -1.5726527 0.55431414 -0.84145296 0.5724561 -8.253821 -1.7634145 5.0165257 -1.8477974 0.08388075 4.9042635 -1.6244752 1.2910272 -1.4412041 2.8682978 0.7351147 0.4929003 -1.9375007 0.102929875 -3.9171343 -2.1582718 -1.289003 1.4187732 -2.529516 12.279414 8.5298195 8.104687 -4.2058783 -6.255413 2.132318 6.841725 0.6552841 -4.8362246 2.3029454 -3.0495687 13.469325 -7.2197795 -3.5524504 -7.6683855 -3.370625 1.4473995 -3.102723 5.579213 -4.213278 -3.0604854 -6.873693 2.9933143 -1.797852 -7.553412 -9.562693 -2.3868954 7.495244 1.0352292 -1.06252 -4.0379553 -2.3133798 8.158997 -6.3778996 -2.9047678 -1.3075956 -2.2557566 12.659777 -9.580141 2.540934 3.0678236 6.355277 10.341867 2.4805012 -1.8334175 -9.325113 -1.1216995 11.877091 -7.4085493 15.074996 5.5295725 -0.24620971 7.067502 5.4493575 2.09692 -15.51861 9.229059 12.3003 1.9953806 1.4496458 -5.0424404 5.4990687 9.4461355 -0.060163885 -3.9062164 3.7100682 9.834688 4.9555984 -3.3548617 -7.171201 10.83088 -10.72638 1.5480461 5.734627 -0.24415702 -8.990619 1.1930152 -2.1103566 -4.7975254 4.9753237 1.2684121 4.7262383 -8.516917 -1.9559392 -3.3018227 -14.145527 -4.56496 1.22825 -9.952978 12.245604 5.3814282 -1.1178805 -4.6004214 -5.1587777 -6.242885 8.930467 -5.6305275 3.2462826 -2.5990791 -1.8826382 1.0757391 -4.5015855 2.701998 7.486399 -0.09998429 -1.1559272 1.5993605 8.692269 -0.6160922 -0.9212611 1.647599 -2.4349747 0.4341578 14.834649 -2.0221713 0.9545535 -3.8807936 -6.367607 -0.09347916 -1.1783249 -3.9350896 1.5150584 -0.22926597 8.418015 -7.3265266 3.3620636 5.3479295 1.4650112 8.067379 2.1334138 -2.0357654 5.760843 8.0275955 0.04240063 6.304638 3.246293 6.273619 8.578104 4.613701 0.9820409 -2.834794 -7.876725 0.5852491 7.902216 -15.33316 -8.809879 -7.2095594 -5.5069146 -1.9444746 4.915259 -8.856674 1.904788 -1.1018777 -9.297408 2.6410031 3.953754 -2.8461215 0.5230262 5.01679 -0.4470718 3.0096717 4.4309993 -1.3685471 1.5560871 -11.129903 -8.837819 -0.65946454 -3.8480916 -0.9740966 6.0730977 1.7447774 -6.050871 1.9788029 7.576205 5.952126 11.798259 1.3399254 -8.252618 4.1258187 6.5198526 -9.552557 0.14595577 -9.412173 -6.2704253 -0.3663608 -8.326181 7.6949067 -9.953155 -1.7512652 -4.5458174 1.3160297 5.5965695 8.171757 -0.1576222 1.1639993 0.79281855 5.6437335 15.88171 -10.797675 1.5455346 -0.3859859 -4.322946 -3.0998073 -8.866777 -8.209396 -4.1420784 7.2836523 3.679154 -7.1563077 -0.9291521 -4.8674 3.9446118 -4.850539 2.080411 -2.3173904 8.6777935 -3.450003 0.59113353 -8.746479 0.46133113 1.5011075 -4.0286207 4.279452	Reversine is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.
16124915	-4.365145 13.412932 -0.31895074 -20.605438 -0.7620635 -23.741152 -5.145973 10.466897 -13.556829 3.5496042 12.157997 -19.2942 3.9241962 -2.797884 0.59611994 -10.737121 0.61154467 -2.8127263 -23.008596 12.612266 -24.14909 -14.9324255 -6.3512917 -23.635567 -7.465317 4.3101444 11.730713 16.756096 -10.129638 -19.62924 1.007564 -12.522039 -1.2645694 18.435114 8.253784 16.257517 0.18822417 14.642537 -3.90879 21.45435 -6.0591006 -2.3816516 -4.9806447 -7.75449 -22.629505 -4.7994494 9.207048 2.5372407 -5.285238 18.731657 19.03 6.187518 6.638428 13.439188 10.086566 -5.1455364 11.945662 -1.6486714 -6.037004 -8.37701 -4.3030176 -9.718114 17.285206 12.893142 -13.158238 10.325021 12.019115 7.569165 -0.67935693 2.9139254 -2.0089462 17.39372 -22.095032 -0.11998132 -11.2598 -2.5131228 -15.102339 1.9203875 10.691948 24.083332 -13.989824 -8.178917 -7.717037 15.341179 9.918485 -10.601545 2.7198014 8.59633 21.700676 -1.8189526 -5.5618386 -1.3816473 -5.1556196 12.229089 -2.7708774 7.960611 1.7935487 0.5016331 -14.973833 6.3647585 2.0618384 -0.055617206 -12.477014 -9.2738285 4.4441395 -8.522894 -7.027525 -5.761364 -3.5511315 17.635658 -15.671996 -18.075262 -21.611769 1.5203692 7.890223 -8.1133375 8.718769 16.081388 1.3515507 20.460821 9.217153 -1.945096 -13.131814 -0.2726401 15.91278 -24.824322 28.372375 26.71679 0.5509375 11.134526 33.414196 -1.513538 -23.534895 19.539482 17.535425 -3.1935267 -10.089987 -7.717652 29.295986 6.5832634 -9.553198 -7.759777 -0.08586638 16.156654 24.097895 -30.945381 -3.8088174 10.811643 -20.871485 0.85951936 10.920073 -7.8671155 -22.42936 11.648259 -3.6516085 -6.876907 16.200575 6.45691 17.951881 -17.893486 -20.032957 -0.2493033 -12.256898 -19.56625 10.095428 -16.170618 28.894726 12.781623 -13.851923 -1.7851056 -8.507162 12.38696 10.284348 4.5530314 0.19766162 -14.555185 25.706245 23.269377 -31.92977 -30.113176 23.163893 -3.3695157 -12.497617 10.100052 17.94374 7.3640213 -12.910394 11.964615 3.9524407 15.346921 23.289501 13.005407 3.260513 -12.35678 -7.1886396 -3.7705696 12.371778 10.090133 2.6804771 -3.8516061 -7.739435 -17.097393 6.62191 14.628683 -5.2620387 -3.8344648 14.356235 7.0985646 13.37341 12.041364 2.6293643 5.6977854 4.7044706 -3.4603243 10.076739 10.997301 -19.76277 2.136355 5.3439274 -0.8434183 2.192042 0.33860022 -15.619686 3.8376422 -27.171865 3.1216643 1.7577436 6.283524 -12.422632 6.7922997 3.1335921 13.842818 -17.892084 -10.947498 8.778687 6.9126735 7.2286096 -0.7928442 -1.8210769 3.1725025 6.7261114 3.9120963 -1.2369432 -3.3780715 6.1161404 -10.31601 1.4962147 -1.7072506 -15.042027 8.214801 20.632818 10.830164 2.8101954 6.7907596 -14.856592 -2.9401019 19.155434 -7.987461 6.7129726 -6.277519 5.9588304 -15.18482 -10.287383 4.5512543 -1.2980753 4.6389403 6.915343 9.622444 15.091508 -5.0443716 -0.7665006 -3.7132628 6.002833 16.803604 27.137373 -9.85269 1.0970104 7.4218454 -5.318043 -4.209968 -19.19597 -3.247191 -6.2370105 14.694809 20.11676 -2.055232 5.6635475 4.1205215 12.723334 -6.466899 26.400955 -1.3402853 18.35511 -14.5001135 -4.251651 -21.576963 2.443015 3.3188207 10.124401 9.822301	N-[3-({[N-{2-[(beta-Ala-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val is an oligopeptide composed of the tripeptide unit beta-alanyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.
2749026	-0.43625358 7.738707 -1.6349448 -4.572921 1.1138188 -9.041706 -6.176087 5.3097844 -3.2626476 2.255683 6.4754043 -5.315901 0.93587273 2.321889 3.2228837 -2.1973586 1.1878937 0.54114485 -6.917705 5.460629 -5.7186728 -4.6490707 -0.20883644 -7.545927 -0.17312562 -1.9086804 0.03098005 4.9214945 -2.7153008 -6.021435 -2.721598 -3.009642 2.791143 3.1584496 -0.7322737 6.90658 2.8548634 4.316311 0.6784029 3.5426362 -4.5811963 2.2734601 1.4728389 -2.4857528 -2.1486433 -0.5355693 7.1040463 -3.211737 -3.9401157 2.6147792 8.833142 -0.04338126 2.7524102 4.4444556 -0.32886618 -2.726361 -1.0896374 -3.948011 -5.3972807 0.69632345 1.5759012 -0.27045292 0.27409023 0.3013911 -1.8187649 4.864496 1.6359688 1.6348605 -1.0621805 2.316663 1.5850301 0.9871594 -2.5220053 1.6585374 -3.6722293 -2.5021832 -4.3522444 3.4734569 7.1680684 5.5344768 0.38629162 -6.2378097 -0.4616272 1.2273238 -0.046604335 -4.0885344 -1.2667844 -0.8850907 5.045254 1.0266364 -1.3592988 -4.435947 -0.8933153 3.782274 -0.011858292 0.7790651 2.8495917 -3.6590798 -7.399242 -0.21439412 -2.643172 -1.428488 -4.6898103 -3.012433 0.9202965 -0.70971435 -0.575924 -6.147861 2.4055376 1.4479437 -4.2992787 -4.1969852 -3.7921288 -0.70770895 3.6049438 -3.48776 1.3675904 2.3014882 0.44038475 6.066446 2.5329995 -2.5634637 -4.448081 -4.589293 8.370355 -4.153149 6.1962094 6.103348 -0.6614511 0.4800726 3.7993033 -0.90895295 -7.915406 4.2749166 3.3282292 3.4221463 -2.5190659 -8.315158 3.5735958 4.8828177 0.84011877 -1.6159275 -1.540604 3.6456249 10.212629 -6.6312904 -1.3047993 4.563858 -4.6635814 1.4919971 8.090427 -5.3978515 -8.429466 0.17243418 0.9806085 -0.3795927 4.2911673 -0.89427996 0.8265103 -5.38707 -3.6838262 -1.5086395 -4.744988 -1.1179875 4.5110655 -4.495153 10.02449 4.468394 -6.626236 -5.6778383 0.8267661 -1.2020192 6.8435655 -2.435465 5.0444436 -2.9261413 7.563563 2.6901636 -5.831301 -0.12337753 7.6246953 -1.178606 -6.166102 -0.20684068 2.1419394 2.32991 -7.8545194 3.291382 -1.608773 0.26193607 7.1687064 -1.0295607 -0.46300074 -2.6800427 -8.574791 -2.499769 4.5374327 0.29813787 -1.1560134 -1.7378534 -3.8462577 -8.975503 1.7687664 4.6523247 -0.6196178 0.622048 3.58209 -2.0164695 6.20357 5.391028 -2.2317026 7.2715545 0.7248241 2.0229092 5.826202 -0.7191134 -4.1230793 0.46008316 0.07215295 -2.6468058 2.2246757 -3.8519232 -8.3553915 -2.6464593 -5.7163486 1.2351632 8.68116 -2.7721004 0.9659472 -4.044299 0.40858573 9.967229 0.7630457 -1.8396292 -0.98313034 1.2002268 -3.911163 0.86055505 1.4010166 -0.12350644 1.8994572 -4.0874534 -4.486022 1.1589558 -0.44035542 -4.271543 5.685035 0.8360778 -6.157533 3.5874758 2.9091816 7.3882265 5.7871013 -2.6516306 -7.1405354 -1.1837413 5.6985383 -4.5283856 2.19753 -7.598832 0.045781568 -3.8190918 -3.3725364 2.5976188 -5.9867997 -2.065867 -0.93651575 2.8865316 2.3295197 3.3774939 2.755113 0.01934369 4.9098177 9.940761 10.296905 -5.541535 4.069501 4.2422047 0.7953442 0.4370541 -8.433493 -5.6854057 -3.3815725 5.555125 4.394101 -2.831726 4.3560014 -1.348833 2.9443498 -1.795085 6.0771422 0.9837301 5.17017 -3.9940624 3.6629803 -3.7549329 1.8256096 -0.23336017 2.29669 5.127831	2-(benzoylamino)-4-nitrobenzoic acid is a member of the class of benzamides obtained by the formal condensation of the amino group of 4-nitroanthranilic acid with the carboxy group of benzoic acid. It is a nitrobenzoic acid and a member of benzamides. It derives from a 4-nitroanthranilic acid and a benzoic acid.
70697882	-3.0897436 4.9050937 -1.1200535 -1.8037188 -0.5253609 -16.891998 -4.77327 2.9222155 6.924997 3.7601902 8.453757 -12.479922 -5.5669484 18.389862 11.877905 -2.2240198 11.20672 -3.793139 -25.30875 9.2018795 -6.970992 -16.21511 -5.1434836 -5.4460487 -1.7183816 0.91890836 -0.8332585 13.055189 -1.1264405 -6.1389017 0.81425023 -2.0541317 6.7405663 8.302422 10.087599 4.243142 -2.192636 6.753916 2.3501384 -5.012135 -5.2259545 3.6420925 0.22621189 -10.539815 2.0625753 -2.3950603 8.111602 -1.5950583 3.4068575 17.427631 9.622135 -2.582189 9.430935 6.139795 3.807366 5.281145 -9.518853 -0.47626564 -4.6401415 -3.6408072 2.7330222 -7.143585 -3.221577 4.0881596 -3.4182827 -3.0104764 4.85762 6.2765603 -2.460664 1.4070079 2.2355227 -1.8405573 -5.924307 2.3447256 -0.8076725 -8.640378 -11.214339 17.948254 8.810611 9.024424 -1.3415711 -8.326325 -2.3141365 2.1671727 4.3477745 -2.933464 3.4719641 -3.5904875 14.282867 -6.5083814 -0.3957691 -8.062193 -0.4757758 -1.5800217 3.3366454 1.1142299 5.5240946 3.4453902 -6.348987 -2.4487162 2.8567774 -11.027866 -13.685107 -2.097007 11.352046 5.6046686 0.15924226 -4.1979737 3.9875774 0.17192113 -9.818706 2.1224775 -1.2254255 -1.506476 15.480105 -8.627757 -1.3631159 -1.8404748 9.377597 12.9876175 9.980978 2.07165 -11.137798 -3.6335194 12.536936 -17.095972 12.665338 8.544034 -12.619933 7.9099846 2.6381433 3.4894953 -13.885671 6.6711793 22.417149 10.141584 0.3099923 -4.9165506 10.128664 16.175755 -7.737733 -2.910621 -0.6704213 8.712152 20.354744 -10.379379 -6.2054896 6.1757565 -12.07647 -0.4962858 11.681521 -3.6758106 -20.91815 4.673691 -5.433533 5.2134533 14.304701 5.6317 7.7156873 -10.818347 -9.445989 2.306819 -4.1857624 -6.585669 12.472864 -3.2289796 24.410505 8.920181 -8.295105 -5.9303336 3.8444824 10.761906 10.23267 -4.336233 -0.08380358 -1.0485421 8.541617 5.365084 -5.332063 4.4181437 -1.0097475 -0.7039468 -15.42375 -5.444013 4.958986 -3.8048213 -7.977848 2.9122868 1.7558345 1.7023134 9.126142 1.2309995 1.2609161 3.6741257 -5.829451 1.469656 7.2743793 -1.6834795 -1.6843033 -1.2669863 2.1992226 -9.7589655 4.8216896 9.230131 0.1282124 -0.298631 -1.772986 -3.359221 4.865627 4.443369 -3.5119965 7.397749 -3.647272 -4.377513 3.300466 3.4854882 -2.425719 6.271657 -0.06999233 -7.237219 2.5317562 -11.826528 -6.2588496 1.0372769 -7.1178913 -7.5578203 5.402357 -2.4997568 7.2444906 -3.4691565 6.384719 11.639093 6.0047994 -2.5605574 -5.792284 -1.1121467 3.3852067 0.22491014 -7.7086473 -9.495328 -1.3366394 -8.026483 -8.495778 0.6808555 4.645873 -1.0056125 4.6056795 -2.554029 -5.713441 -0.59715784 2.7110627 9.040726 1.4834228 3.0180814 -0.7371017 3.944703 4.570234 -13.395024 -0.4100073 -6.592554 -4.7376366 -8.078048 -5.2251883 6.1338534 -8.800688 -2.4451442 2.976441 1.1088609 5.1495523 4.6148686 7.314782 -4.151215 -1.8966007 14.139721 17.87477 4.552531 5.792606 4.8779206 5.569338 -0.2938159 -11.830511 -8.849493 -5.733994 8.43936 10.856688 -9.861396 -2.1110654 -0.3609644 15.254076 5.8707952 2.7859776 -0.9446572 17.66152 -2.5040178 3.4145613 -11.808129 4.063347 -4.244301 6.2017756 7.0013123	Matsudone A is a glycosyloxyflavone that is 5,3',4'-trihydroxyflavone substituted by a beta-D-glucopyranosyloxy group at position 3 and a 2'',2''-dimethylpyrano ring fused across positions 7 and 8. Isolated from the leaves of Salix matsudana, it acts as a cyclooxygenase 2 inhibitor. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It is an extended flavonoid, a glycosyloxyflavone, a trihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and a pyranochromane.
70678795	2.1834404 18.55595 1.2813964 -19.93373 -7.206912 -31.446815 -4.2143936 12.029032 7.5331717 22.574856 16.027931 -17.402075 1.538182 18.45517 15.192482 -20.100105 16.315273 -6.2958345 -57.160507 0.66628444 -8.280337 -30.362797 -23.289404 -25.986643 -22.929346 1.5879138 7.4833326 44.135426 -10.460265 -21.739822 -2.2337518 -2.5446162 8.453734 15.730512 44.91327 9.778612 -5.504129 24.10666 1.2934358 -0.42376018 -3.2676997 -4.002633 -3.6867638 -17.651724 -23.167866 9.12981 0.315629 10.885133 -4.2951207 32.59866 28.047142 -12.942776 31.963327 20.022635 32.641563 -7.949115 -12.477245 3.0247762 -10.364027 -17.795807 16.788374 -23.70658 2.952508 31.873693 -14.716486 7.9801683 11.579699 -3.496094 19.234798 -11.438052 11.92013 15.876294 -38.442173 12.241478 -6.298193 -4.8474846 -36.2972 19.92907 8.102729 -7.762744 -24.24636 -8.80792 -12.678313 11.339216 8.908728 -1.313993 16.791153 -0.95820093 24.619259 -10.313779 -4.4080167 7.7795105 21.20228 4.2871537 -4.913531 -6.334749 25.653728 3.7018816 12.671561 -7.3431087 20.647232 -0.56654406 -32.44269 -10.130677 -1.4377602 15.206287 -1.7751262 -3.9710524 16.470747 17.695856 -19.402395 12.44625 -19.897198 -5.903225 12.757313 -17.840479 -16.250303 11.0361595 26.697342 35.091278 34.956177 6.9544 1.6170952 6.2513814 11.189122 -60.621315 40.372616 31.361797 -18.329782 31.039442 13.759119 -1.5809095 -35.235874 32.2705 47.200806 0.63282293 7.976332 3.9500403 58.177216 36.91369 -25.325043 -0.05015804 0.22796163 20.486921 40.743202 -59.79515 -14.008102 29.816103 -48.00623 7.778895 0.15743807 5.2894063 -46.992397 16.96423 8.660119 3.8333182 35.6574 41.28184 58.7981 -19.97115 -52.732647 12.492369 -17.847824 -21.121655 14.783653 -6.4594193 37.642166 31.670135 -30.67734 5.61985 21.28023 39.009594 5.6502743 4.6138363 -18.303844 -7.6515665 42.219513 33.080074 -12.480401 -15.411652 -13.653276 4.811095 -29.219309 -3.3747954 20.096344 1.7596973 -5.533615 -8.118404 4.7066426 3.4270544 8.312167 38.798298 12.872236 -0.91909075 1.9211715 11.67586 18.514296 1.7698234 4.817209 13.208256 -3.9188807 -0.96679056 19.291018 30.019588 5.9334874 -4.855215 1.5680616 -7.2742677 8.337149 14.098928 -12.682717 4.395707 -9.664713 -25.637331 1.0910838 2.6696663 5.439252 -0.69229966 27.356585 -11.733807 -5.243425 17.79528 -16.01761 21.018044 -33.48926 0.097618945 -20.38429 7.6049876 5.217091 10.594793 3.2415137 10.335873 -6.048625 -12.475455 5.315052 3.7444189 25.415789 -15.378021 -26.284958 -26.027931 -7.1784105 6.787185 -0.6845365 -12.913399 7.9821486 12.074336 1.4271343 -8.027579 -9.408302 16.302868 11.293317 1.5524769 -5.206268 9.758042 13.485787 5.133306 11.713359 -32.89524 -15.534451 -1.4364431 -12.954492 -29.967787 -6.007221 -1.9225917 6.8544765 10.150575 17.187937 12.805578 21.86042 -8.701888 -10.599611 -3.883072 13.088166 5.031358 20.820702 35.284527 -2.571683 -9.349833 18.349882 8.359035 -19.427523 15.368504 -16.008287 -5.127919 27.050108 -14.098885 -9.921424 -12.52325 37.465076 20.909784 24.077364 3.0065935 32.133553 2.902965 5.4405394 -29.640814 -0.06587937 7.2483172 15.7169895 10.660034	Alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
51041304	4.365559 6.808949 -2.948686 -4.211919 -3.9807353 -7.1337194 -6.7748394 -0.39769998 -2.6346478 5.85346 7.6127133 -8.097051 0.7463876 12.487254 3.711758 0.84597075 6.535854 -0.9471191 -9.975925 7.0838995 -8.259982 -5.461452 -5.768927 -5.3726807 -6.996625 2.9077277 1.2972159 16.463697 -1.5842438 -4.0821004 2.3946004 0.09854382 -1.1069462 6.346451 10.443429 1.500222 0.29534274 2.0447798 -5.1681933 0.014464825 -3.8815734 0.3963101 7.0131392 -1.9895139 -1.2273222 -4.333008 5.821082 -3.4802265 -1.1154602 5.4699116 6.493757 -1.7668545 3.721646 0.107387975 0.2986772 3.984996 -0.5914508 3.2409298 -1.280698 -1.361057 0.32435256 -6.369916 -2.6571913 8.298957 -1.7526995 -1.3790534 2.80378 4.5336595 1.3209051 -3.9210851 -2.0608985 5.018561 -3.8575592 -1.6918263 1.9007407 -5.08285 -6.2415843 10.318872 6.316616 6.3490224 -1.4141947 -0.5854213 -0.38942876 6.6167665 2.0893834 -7.472431 1.8738552 -5.7491045 14.181931 -6.250002 2.2844815 -5.604028 -2.4572878 1.0128443 -1.7719563 5.380733 -2.2312267 2.2449696 -6.1300764 -0.8286965 1.8745309 -9.383231 -7.832452 0.02214396 5.6661787 3.0761783 -7.978628 -5.8167553 -3.9761431 5.9610124 -7.52267 -2.2920194 0.061726823 -1.6715052 6.060129 -5.9409328 -0.7247524 1.362044 4.376975 9.103118 4.1216574 2.3494925 -2.096308 -0.3303647 8.650927 -11.735876 9.874802 7.2404146 -5.057627 4.6419897 5.8910275 -0.0044926256 -9.719513 -0.89590657 6.8766794 2.2408333 3.15816 2.0307105 6.994101 5.2837605 -5.317199 0.93810344 0.6653302 4.981653 2.2442238 -7.592421 -4.726771 3.0470436 -5.719696 0.5656438 -1.6376159 -4.972545 -9.728592 3.9323242 2.6217268 -3.2776783 2.5449755 3.268115 3.6362488 -5.84188 -4.435607 2.6734748 -3.5340695 -5.348725 -5.925431 -2.0199676 7.372056 2.5437999 -1.9733752 -3.1587489 -4.300153 4.2205935 1.7952168 0.8335004 -2.7776859 -3.8309126 0.78057635 6.1441674 -4.874636 0.34132442 1.9463305 4.999737 -7.6686926 -0.994968 6.325356 0.16174378 -3.2089262 -0.23570205 1.2039231 5.2691016 7.05483 4.8995514 3.7889729 -6.4219394 0.44207597 0.40209502 6.2232285 -0.12395996 2.9315903 2.4878335 6.2093434 -1.2598104 4.8108406 4.2007165 3.6811695 3.9456728 1.3890455 -2.4233716 3.6942694 2.9308803 -0.11245887 0.1722722 -2.6371808 -4.0637894 2.1341772 3.2396154 1.5700263 -2.8366902 -1.8139484 -0.86946774 4.3650594 -7.1849084 -4.631476 -0.878937 -2.929347 -3.0323555 -1.7366117 -0.4037869 -2.1518123 4.0690837 2.0022094 3.10454 5.157105 -2.3050904 3.2108388 0.7679522 0.9629651 0.77491575 -0.5415567 -7.098317 -6.034829 -3.3438017 -2.1353033 1.2689798 -3.490845 0.44803083 -0.9031742 2.591336 -3.7248988 -2.5574517 3.1673994 4.1229944 0.9856121 3.7727153 -1.0542685 2.996682 6.1789994 -2.6460407 -0.6116415 0.3635127 -3.535882 0.9921092 -6.4967613 0.8724529 -7.2423472 -1.1509187 2.3140132 -0.963262 3.8551958 1.7460779 -1.0235678 -4.2922187 -4.203321 7.744815 8.786153 -3.2308743 2.7144182 2.7192748 -0.6235751 -6.407165 -10.605043 -3.547377 -1.8421173 5.615686 3.638712 -5.3402433 -7.8828034 -2.2192712 9.285549 4.128751 1.2127361 0.72364616 10.122691 -3.2173145 -2.4913812 -9.050402 0.43834192 -3.0972457 -0.24292403 3.745497	(22E)-19,24-dinorcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is (22E)-19,24-dinorcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
71306341	6.430517 10.822288 5.764775 -13.166828 5.590127 -10.79281 -5.300819 12.8630705 -7.6233273 6.8113627 13.196512 -14.2799015 2.3206234 -7.0021873 -3.800654 -9.067965 -3.36446 11.66556 -17.507507 -1.0805576 -12.391297 -6.872012 -1.1307671 -23.389202 -6.2464375 13.745513 -0.2065118 15.955406 -12.525546 -10.730853 1.3876948 -10.495754 -3.3568773 10.68896 13.949642 9.862784 -8.845209 27.529232 -3.5693111 12.040622 -6.8616657 -16.613659 -2.497895 -7.741414 -19.834806 -0.53088266 -2.8448017 6.5914283 -2.2793503 11.520076 17.251657 5.7062035 11.861907 10.371782 11.23271 -15.262292 3.3151484 -4.3412895 -2.3535955 -5.945359 -3.0601742 -20.064814 3.1278994 23.288164 10.980247 1.9244279 -0.25115073 -4.470465 10.009178 -2.175398 -1.2443978 -1.3575563 -10.537038 11.961157 -4.812794 1.5427587 -5.3784757 11.558709 2.2543876 4.6717544 -12.883144 -4.946535 -0.07591601 11.047612 3.3184366 -0.5197814 10.175299 9.463193 23.584782 -10.466942 4.7135997 12.662997 10.55243 -2.545251 -1.9478128 -2.0913036 7.3582444 -2.3442743 12.652757 13.247889 11.848494 10.683656 -9.619258 -1.9406483 -18.749353 7.6030884 5.6036806 -1.2601441 6.9554033 19.417799 -9.573832 8.22276 -15.572767 -0.9014988 5.6960454 1.3239961 -3.6997688 4.2349653 12.474198 15.373158 23.628433 5.9624763 -17.220959 -2.1246994 8.209705 -29.911592 16.875845 21.37042 5.183721 14.117227 21.943785 -12.218434 -8.558241 10.489158 14.810201 -3.0457497 10.375573 6.7993383 26.605827 0.89366245 -12.334828 1.2861787 -0.72107214 9.612342 22.903965 -28.475174 -6.940057 24.145424 -16.631517 3.9880214 8.510839 3.0290368 -13.973618 2.6902447 -9.874467 8.707673 13.891204 22.527029 29.31118 -1.9245256 -20.353754 3.7240088 -13.767399 -14.293382 15.410643 -0.49889064 13.476886 17.551353 -13.386985 15.381935 11.531041 18.323908 -2.740357 0.30003446 -5.2785926 -3.6708357 28.251036 10.210856 -20.532108 -25.483337 2.694707 3.636503 -9.07009 2.020104 12.6454735 8.334955 -2.7568345 2.2787359 10.564407 16.247122 5.089534 27.266397 -5.078769 -0.6099578 -4.029036 1.2682372 2.233287 13.239037 7.755315 3.7207034 -17.923355 -3.0942163 7.904708 9.902129 4.3927345 -12.370777 1.7301656 1.9880453 0.47201613 5.512098 -9.889206 -3.963629 8.784728 -17.19784 -2.2557092 -0.6286204 -13.344505 -2.1387134 20.555973 -5.17573 -7.0360346 10.724234 -11.090784 9.594846 -34.276134 2.2586508 -9.919054 0.48450682 -12.72203 13.0491495 0.53273124 6.397779 -11.46217 -10.471315 2.8139668 1.7609134 25.004227 0.03958613 -8.270394 3.2620778 0.99752307 -4.1073203 7.0178294 -7.1372447 8.205182 4.563116 4.413056 -3.9014251 -6.5449767 14.241381 10.915995 -2.1212955 -1.2332746 1.3870931 3.2666647 -4.09517 9.921424 -18.086666 -11.331109 -7.5530233 4.8277764 -10.298626 1.0529664 -10.049726 14.701571 -2.1006386 -0.6536529 -11.412155 14.520899 -6.988113 -10.269602 -5.1080136 6.024973 2.2686489 5.6805696 22.173605 -7.6679854 -13.514942 13.116069 -5.845465 -6.054444 -5.1027045 -9.461753 -5.5856566 17.921524 6.1714582 4.22018 -4.684632 11.668148 8.337032 17.681366 5.108896 12.242926 -2.302763 9.47628 -14.846779 7.241524 -0.6397869 8.598959 11.61903	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
44237194	0.12422538 5.8119507 -1.9146483 -0.89692265 -2.141275 -8.6711 -2.7681637 0.44776016 3.0227528 2.754294 2.743492 -4.7750936 -1.6361187 6.926035 2.8381405 -0.13333917 5.976032 -1.0237136 -10.107873 5.097128 -3.3088987 -7.7375793 -3.8859465 -3.5728838 -2.4937708 1.5308796 0.22998899 6.9918776 -0.95634025 -4.93029 0.012766585 -1.271385 3.0116098 5.5830517 5.809356 2.6333416 -0.6235462 3.495201 0.06994029 0.80902714 -5.0270605 3.3495402 3.3641672 -3.7704163 -0.80896395 -2.0418174 3.0391567 -0.6337224 -2.5140393 5.8264594 5.2829027 -1.6830088 3.914299 2.3226347 2.3181388 2.7799091 -4.236713 1.5488292 -1.9029309 -0.38627625 2.2441466 -3.3377004 -1.7141743 4.472352 -3.3978376 0.4216978 1.5376164 3.3139496 -1.4188702 -0.9867866 1.3533694 2.0919003 -2.660063 0.057905465 1.515111 -3.5731285 -5.7561145 7.0572386 5.1694136 5.437936 -0.6430332 -4.979452 -0.4184044 2.5568836 0.9495795 -2.382043 1.9374981 -1.4712731 6.9149837 -2.7187726 0.5025462 -3.2642655 -2.7104342 1.6467901 -0.047815576 1.3366827 2.6183815 -0.1934385 -4.379184 -1.6206876 0.9291852 -5.212281 -7.318497 -0.92394245 6.703208 1.9183344 -1.6533118 -2.3730652 -0.7176964 2.8409407 -3.3140488 0.6767252 1.2629236 -2.1215081 8.336244 -4.3761225 1.0463085 1.1396416 4.0279036 6.361525 2.7147684 0.10725579 -5.6984015 -2.8243873 6.4930615 -7.630321 7.3002663 5.2436466 -3.9227726 4.5839624 1.6401016 3.5526369 -9.1921215 4.509301 11.473729 3.5523944 1.0374342 -1.9128194 6.5545926 8.244397 -3.7064376 -0.96246743 0.96765697 3.144055 7.323619 -4.819503 -5.6683617 4.005507 -5.381787 0.82010895 4.705872 -1.1648649 -8.814978 2.194654 0.9943837 0.12822723 7.9258046 2.3990037 4.5735693 -5.0483527 -4.530703 0.4659248 -4.5264153 -2.0647862 1.6017843 -2.7359085 12.437974 2.824869 -5.987251 -3.2704096 1.3035892 2.774056 4.933009 -1.1503975 -0.78354615 -0.77963185 4.1351924 4.339418 -2.3648362 2.4513273 -0.5771098 -0.9792782 -8.3933 -0.65801793 2.5738153 -0.7143631 -3.3183563 0.6646854 0.15544939 -0.5040098 6.2552037 0.89223015 2.814797 0.6174235 -1.9498322 0.59156924 5.9240365 -0.3340134 0.43535823 -0.37341017 1.1276388 -3.9136078 1.9416127 5.8857384 2.4316115 2.4630415 2.489714 -1.957248 4.006505 4.1865396 0.7100548 3.660614 -1.5765566 -1.9525193 2.9913914 1.6818292 -1.6339196 0.9113231 2.2410321 -2.1119032 2.00989 -5.5521917 -4.684597 2.4028866 -3.9253845 -3.7626283 0.87270445 0.06999327 2.4175673 -0.82427716 2.0930185 4.8467813 3.1545374 -0.47907057 -2.2923994 -0.070263654 1.7544441 0.56437707 -3.254648 -4.284404 -2.4119062 -4.386561 -6.409583 1.6869413 0.15566562 -3.1741767 3.2486038 0.5666887 -3.2677662 -1.8903699 3.5715222 3.8072457 -1.0169017 2.2761328 -0.3368757 3.366605 2.8607233 -4.827647 -0.10107988 -1.4188583 -4.403674 -2.7347238 -2.2805724 2.1436548 -4.866031 -2.311594 2.172758 0.34986433 2.522867 0.6181563 2.0782237 -0.2980842 -1.0172013 7.8642554 8.935318 1.6805034 0.75818413 1.732498 -0.45121408 0.66117084 -6.3765593 -5.042496 -1.5151402 3.851428 3.8627958 -5.932147 -3.17817 -1.3014234 6.5236807 2.1316416 1.4774066 -2.4557815 10.652777 -0.77479017 -0.23104616 -8.898724 2.3993003 -2.8184366 3.8238344 5.310055	Cyclic dehypoxanthinylfutalosine is a oxaspiro compound obtained by formal spirocyclisation of dehypoxanthinylfutalosine. It is an oxaspiro compound and a member of benzoic acids. It derives from a futalosine. It is a conjugate acid of a cyclic dehypoxanthinylfutalosinate(1-).
71728375	8.1788225 14.745227 7.2094975 -14.46084 0.85130435 -14.0943 -7.8453107 10.898579 -10.529126 10.427456 19.364744 -13.738668 5.599387 -4.9515452 -2.3903744 -9.46474 0.28935474 13.27689 -20.631186 0.8747729 -11.4644575 -7.3942404 -1.7939429 -23.378773 -8.851888 13.163784 1.8542515 19.791733 -12.126056 -13.894024 0.19193399 -12.672378 -5.398762 11.533845 20.240797 12.100049 -5.889023 25.023897 -2.2227907 13.678497 -4.2505574 -17.844984 -3.4927542 -8.089274 -20.120483 3.6466343 -1.4597309 6.2608695 -5.232882 10.137095 20.40617 7.849798 14.235834 11.870248 11.115994 -14.845611 1.7115824 -2.7498572 -3.1657553 -7.331568 -1.2416606 -20.158627 1.6495208 24.972616 7.940804 3.4328249 3.3164895 -4.3159885 12.828422 -7.441537 2.4636776 -0.14547744 -12.494072 8.74614 -6.1011577 3.6351464 -8.250134 13.307912 5.1399283 6.7286906 -12.333507 -3.7687395 1.0853028 14.591532 3.8400247 -1.713642 6.989104 9.230121 22.788511 -12.520823 4.1818233 10.422019 13.112054 -3.567128 -5.0542536 -0.67449665 6.682807 -1.5184911 10.239344 10.946341 11.950999 8.376481 -11.607183 -3.2103536 -19.17597 7.162324 3.210924 -2.295693 7.5341816 18.500107 -9.8438835 4.4371247 -19.757673 -3.477657 4.1209693 3.2115052 -8.144354 7.2132325 15.097428 16.629253 27.079887 3.3690515 -9.7593565 -1.3886529 12.366423 -34.96682 19.705658 27.456942 0.26620468 17.412773 23.246784 -12.94689 -10.791518 9.703714 17.47615 -4.9195275 9.104992 4.1564493 28.283737 3.884097 -10.350873 -0.0018275529 1.5127823 11.289579 23.858356 -31.818392 -5.7993736 24.274214 -17.901838 1.6614171 4.366179 1.9043989 -19.218079 2.5951786 -6.524166 7.0542865 11.14652 22.292835 30.794249 -4.1589847 -24.069658 7.795115 -10.498025 -15.247371 16.657234 -2.9507337 12.80405 18.896328 -14.608982 15.595688 9.234402 18.485207 -1.9416007 1.9321425 -4.055486 -1.8296169 29.56076 9.774581 -17.889128 -22.894558 3.9569662 4.9359775 -10.404917 2.0491354 13.504547 7.268299 -5.028074 1.1511003 10.783534 16.177006 5.2893143 29.576097 -1.997394 -3.271157 -2.3597145 4.5514 6.836921 11.937829 8.191489 4.109921 -15.032415 -0.5091561 7.7138667 7.979609 5.61633 -10.650004 2.9850893 -1.4205767 3.7614896 3.936489 -10.046384 -1.3122444 9.355471 -17.515837 1.3626584 -2.9978533 -9.055917 -6.1599627 21.14712 -5.648943 -7.2221775 15.357033 -12.620417 10.096347 -36.88103 4.432386 -12.364441 -0.69433534 -12.783614 13.380188 4.4333873 7.9663944 -9.443682 -12.111526 5.8089595 0.41692463 25.68011 -3.5232425 -10.980683 -2.745918 0.060318563 -3.0528386 5.26797 -7.7773824 6.5863237 5.291831 0.67313474 -1.1407504 -7.9983745 19.68181 14.574472 -0.06186226 -1.3831619 2.8722303 4.7197447 -5.7249537 14.927618 -17.353476 -11.577711 -8.3359995 7.1622715 -11.340914 -0.8576143 -9.512588 12.717231 0.6101184 4.380493 -9.184841 17.978004 -8.266999 -10.458201 -4.276513 5.337056 4.3385363 5.6129107 25.397469 -4.7686496 -9.335493 13.341533 -7.8222284 -8.801067 0.62632084 -11.028958 -3.140906 19.14227 9.716776 3.8375106 -7.9083786 13.544315 10.804696 19.203157 5.4945006 13.189661 -4.558543 9.870523 -11.063245 5.583662 1.3051085 7.8771987 10.050038	1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-) is a phosphatidylserine 36:3 that is the conjugate base of 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a phosphatidylserine 36:3(1-) and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
6992100	-1.8778738 2.358984 2.1086385 -4.912437 1.3586632 -5.568592 -3.1649573 3.8170264 -1.485231 1.1310728 3.2161849 -3.2424233 2.1873324 -0.014746994 0.013495818 -2.8897614 -2.5045333 1.858485 -4.957716 2.0469139 -6.551504 -3.1922047 -4.089547 -4.549386 -1.3057619 3.0538702 1.2926434 2.3695595 -3.2617207 -4.305233 -0.782753 -4.911739 1.3582387 1.8696052 1.5127642 1.4811743 1.1716422 3.4736083 1.728668 4.694034 -2.2274156 -4.237717 -0.8231507 -0.4026348 -5.129378 0.15123403 1.8625292 1.351071 -2.5325756 3.2750542 5.0454645 0.44641042 3.7529693 3.2239625 2.9695673 -2.2100892 2.0449235 -1.1822234 -3.0526686 -0.7346976 -0.82654816 -1.514934 3.0646951 1.5910695 -2.3716788 2.1297207 0.7749222 -0.10997181 1.8572518 -0.50838774 -0.15946327 4.3228784 -3.7390332 -1.7172446 -3.67677 1.0123942 -4.1711087 -1.1968259 0.58497065 4.9065495 -2.117288 -2.4794195 0.15875192 2.6185522 0.9965894 -0.80402946 3.8747747 3.5519588 2.1140945 1.4021252 -1.6468879 1.238851 -1.3348689 0.92812824 -2.4846892 0.4547539 0.37328944 1.049945 -4.040291 -1.0536673 0.109528385 1.6630218 -3.422281 -3.770958 0.27349108 -2.6104221 1.5573417 -2.9984164 0.42363682 3.4519856 -2.545563 -4.420778 -2.6414924 1.2140061 3.5512178 -1.3366556 3.4326248 1.237855 3.8600461 2.9905684 4.1652966 -1.6783128 -5.1527643 -0.8995574 3.7234092 -5.2094016 6.540171 6.123555 2.8302534 1.8588021 6.4296126 0.56924117 -4.173665 3.0430958 5.044486 1.285432 0.21653333 -3.6690476 8.631081 2.4593678 -0.048364997 -0.76417863 3.0510297 6.460635 6.145703 -6.802017 1.6043245 3.0067787 -5.6045012 1.3410282 2.7762587 2.1447308 -7.3620973 -1.8840915 -0.3992933 -0.6419643 6.1585755 1.5323043 4.816738 -2.7534652 -4.9363594 2.6387193 -3.3682241 -4.9783125 2.860655 -7.859414 4.9941945 1.9619415 -3.7018118 1.8622426 -1.4029056 1.7405498 2.0988443 -1.2366599 1.3489221 -3.4170713 5.3775225 3.5205975 -3.0949621 -7.0754495 5.464202 -0.67588407 -2.225719 0.9515182 5.367392 -1.2151982 -3.7663782 2.695931 1.1002719 3.3054683 9.393882 6.543483 -0.6319865 -2.1958683 -5.1407304 0.3334358 -0.12425042 1.2405435 0.86725676 -2.526787 -2.0980158 -4.4566236 3.0612712 2.8371184 -2.169642 0.5151985 2.7239144 2.5744038 4.1265965 5.0885553 0.10949947 2.0155568 1.6808352 0.63495 2.7917843 1.5951138 -5.0737877 0.82338643 1.3285556 0.032621965 1.4352612 -1.0255617 -4.2540135 0.7327828 -6.455556 -0.7961645 0.6242976 -1.4006896 -2.7712443 0.0758165 -2.726898 2.7715595 -3.038072 -2.6582644 2.8756537 1.3191882 3.595624 0.37047887 1.3249507 3.2198057 3.9211507 -1.003098 -2.5625925 -1.7998605 3.1802795 -3.2520156 0.6321205 1.6529549 -3.1477344 2.7346795 4.744335 2.832487 0.28322795 2.2578611 -3.177469 0.39697015 5.1482863 -6.5872116 1.3664298 -2.1548226 1.042968 -2.7257128 -0.6992294 0.6654836 -0.5981925 0.24106075 0.33301482 1.4830427 5.0244117 -0.6752377 -1.7826046 1.9801428 3.2152455 5.375209 6.709975 -3.3804238 2.7080162 0.311077 -3.7051644 -1.6311173 -1.4099171 -1.8914186 -3.7444932 1.5620643 6.1423707 -2.4182088 0.5060632 -0.26928318 2.676596 -1.9293469 8.333096 1.0426044 2.752242 -3.0125983 -0.6859724 -3.0524437 -0.111949585 -0.23432313 3.9712033 0.9498137	Carnosine zwitterion is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.
2724118	2.8568614 1.3337367 1.5844007 -1.0808622 -5.249473 -5.0205255 2.0725212 1.9677788 0.50488174 5.6311336 2.4237893 -2.5090742 -0.5989892 -2.5080962 -2.4769714 -4.6650786 2.406021 -2.2821114 -2.9489148 2.4648335 -6.641021 -2.391217 -2.3159971 -4.344767 -2.1843052 2.0889342 2.667276 3.7277393 -2.276499 -4.0533247 -4.724671 -4.1763473 1.6535759 4.3147993 1.6652176 1.7873529 1.2345273 5.8843207 -0.09159544 11.067083 -4.183118 -3.1394053 -0.25885627 0.2697149 -2.0925853 3.2536058 4.110742 -4.181939 -4.6575418 -1.1551721 5.880625 1.4807489 5.66234 4.9404106 5.266513 4.4388247 2.4583342 -0.53692496 -3.0545044 -1.3232529 5.4935274 -4.600487 0.16373 1.3757826 -1.0940149 0.91695035 3.0717626 3.4672787 0.7604767 -0.73328036 3.0470972 0.8107436 -6.620821 -1.6619464 -2.3511877 -2.6500857 -0.9695106 -1.625916 3.786646 2.1381881 -1.193543 -5.586531 -3.4236634 1.1987597 1.3431339 -3.4324694 -0.036026224 8.312997 0.25661558 3.0065298 -2.270343 0.98702466 -2.3411272 2.0871038 -5.392612 3.0946176 3.7572005 -1.001522 -0.55855775 0.5733055 4.6406713 -1.4329218 -3.8113656 -1.5444553 -3.9403367 -1.9999558 -0.98581743 2.10462 2.6518445 1.7024429 -3.23105 1.4090383 -1.0742825 -0.543195 3.1506083 1.1250306 0.43332356 -2.702465 1.0829128 0.9953214 5.5745115 -2.8479457 -4.1737967 -3.4909701 -2.148558 -1.9420666 3.560593 3.4538593 -0.8205973 3.5311065 2.9772196 -1.0820794 -4.004524 1.1864152 3.6463137 1.7247008 4.867214 -0.19675845 8.375955 -0.2816587 -3.2700665 -0.92611486 -0.03212394 4.7074723 5.9339256 -4.6520634 -1.1757047 4.335148 0.7525088 1.2369465 1.5280838 -3.1218722 -5.503022 -0.9723507 -1.0444992 2.6283503 5.448034 1.8445675 2.5975757 2.7017164 -5.4868126 1.9342085 -3.7346232 -2.5071812 0.4495678 -6.7089343 6.725633 4.1012273 -4.5813866 1.3604494 1.0481384 1.6578408 3.2108877 2.7728446 2.019577 -1.7594047 6.046702 6.1067843 0.4082083 -3.267914 4.9619694 -0.47803086 -2.8077023 -0.72718847 0.39121848 -0.87233967 -4.836726 4.504665 3.8313928 2.5136817 6.65176 6.201755 1.6520957 2.2510715 -4.6912217 4.013594 5.405247 0.78451306 0.29034638 -0.65581167 -6.3769217 -3.8307474 3.913341 7.2431836 -1.9968448 -1.4650552 3.8574414 2.3668568 3.619562 5.740952 -0.7128705 1.6281319 0.18430176 0.07550451 3.97881 -1.133067 -6.1552176 -1.5834529 2.9140265 1.364195 0.4801327 -3.3392105 -2.844894 4.7632627 -6.480881 -5.2218146 1.3374137 1.3583763 0.34565806 -1.6389234 4.263568 4.9421144 -1.997629 1.7489233 1.8374252 1.8765597 4.2885566 -1.5565549 -0.58450663 0.8067521 4.5556765 -1.7686298 -4.7312603 0.039948873 2.5775652 -3.300214 2.1691754 2.9989214 -4.753609 -2.051778 5.6580553 3.8000617 0.21516958 4.7302494 -2.6614466 0.8750092 3.592584 -4.1314116 1.9844058 -0.14031102 3.3959844 -1.9496183 2.7912273 -0.8801477 0.17124563 -0.030390874 0.8960905 -1.2390273 4.9670515 -0.57663107 0.5892124 2.9427814 7.5091453 7.3629665 6.6743593 -1.6990197 2.1470857 -1.397472 -5.7200465 -1.818292 -4.667251 -2.4774914 -6.4900866 -2.5483553 5.5110335 -5.8345475 0.7454256 -1.8471892 1.3274459 0.37490785 11.487273 -2.7088504 6.554169 -4.854323 -1.5508145 -7.524368 -2.5675647 4.0260773 10.314308 0.4840473	Lithium citrate tetrahydrate is a hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has a role as an antidepressant. It contains a lithium citrate (anhydrous).
24796507	-0.12604657 0.33851957 -1.112601 -4.3571978 -0.14284296 -5.1043425 -0.81372696 2.9899848 -1.1719999 2.0939505 3.2886817 -7.5915422 -1.4065188 2.304522 0.8449073 -4.003014 -2.7838812 -1.2537206 -6.258042 1.9177128 -6.754764 -2.8397317 -2.2970567 -5.7790666 -2.512476 0.3543204 0.4271335 6.864234 -5.1379485 -2.3694801 -0.5696701 -2.6653 -2.8161986 4.8099813 4.9223886 3.5069613 -3.2947016 4.8734603 -3.7700608 0.8580453 0.26482978 -3.033346 0.018079922 -0.45192695 -6.5190306 -0.7333281 1.8635268 0.2896912 -0.60465765 5.8717885 3.292215 0.62968993 3.4882398 3.443795 0.7091794 -1.350565 -0.34282902 -0.2103502 -1.0874257 -3.2134674 -0.79822165 -5.353914 1.9492031 5.2307563 -1.237184 1.8018215 2.661562 0.19864884 1.346092 -0.72209257 0.6089751 0.359787 -3.7727082 0.80080533 -3.0624406 -1.5587327 -4.3864245 5.7766843 2.9523962 4.5853314 -2.4068182 0.10173623 -1.5434463 3.143758 0.82436204 -2.310161 0.3988844 2.0926805 8.512413 -1.2343689 -0.6167813 1.4178534 -0.72404754 -0.41124496 -0.81978923 2.243765 2.396515 -0.42798063 -0.25712156 4.197728 -0.3270151 2.6241512 -3.4233148 0.26162705 -2.3679945 1.564393 -2.1493707 -1.0741473 0.43879655 4.280807 -6.876042 -0.5725743 -3.7456343 -0.76325005 1.2158496 0.3693277 0.6202059 2.538138 1.1313546 7.608185 6.0702505 2.3483465 -4.1401973 -0.8869907 0.99732107 -6.661669 6.6257606 4.768266 -0.66615313 1.4881824 7.3302617 -4.1304526 -3.2405953 3.1733303 1.2848755 -1.1148973 2.9904873 0.96477306 7.315642 0.07429199 -5.3306227 0.29096726 -1.3308852 1.6796678 6.172626 -6.5651026 -2.6317306 4.680346 -2.9102259 -0.31155646 1.0150883 -2.6216385 -2.7807302 1.1719263 0.37363625 -0.34023175 1.7915499 3.2233422 5.0606365 0.5123233 -3.466084 0.9357625 -3.6139011 -2.5310972 1.7192311 -1.3825355 3.581764 2.9931154 -3.9145522 0.91940403 3.0426733 6.3621917 -0.19295761 0.45111373 -2.3390055 -2.6097453 7.1104774 6.2078853 -5.8477154 -8.506049 1.2451992 3.8986957 -2.331596 1.1304241 3.4050333 3.7358344 -0.72136015 2.6987796 2.5601244 5.634265 2.8552227 7.8707194 -0.4160382 -0.46639922 -0.8741809 -2.4324021 1.9954197 3.1079667 1.2143644 0.6465801 -3.6127772 -2.2828333 4.0333695 5.420345 1.2798238 -1.3362242 0.43632874 -0.10446854 1.6289972 2.7869468 -2.8374703 -2.5350058 -2.4683096 -2.8018665 -1.0301996 0.48027897 -1.162931 -0.58481836 1.4936559 -0.9688946 -2.9722817 0.64001745 -4.077211 1.6156471 -7.2636 -1.3045616 -1.9252381 2.3910925 -2.0036922 4.1056576 0.82303685 3.7499983 -2.2775598 -1.7049432 2.971438 -0.8170236 5.154884 -0.3847845 -3.0220525 -1.1697931 -1.1361307 0.2751923 2.120678 -1.7218415 1.7702705 2.2922735 2.0043554 -2.4010332 -2.8794692 0.4640547 1.6716582 1.1314359 1.7546629 1.7773205 -2.0616586 -1.4390534 1.7517065 -2.6721509 -1.281668 0.14675103 1.8045106 -1.9537066 0.12201117 0.14444828 3.656111 0.3657126 0.7969623 0.8335193 2.0423625 0.39205366 -0.5095232 -4.321051 0.16167185 3.4128048 6.0054417 2.2048566 1.6378356 -0.5498122 3.5571206 -2.7113953 -5.153626 -0.47528556 -2.9894903 2.2965188 7.4507656 -1.4098548 0.48086676 -0.80738807 5.065546 2.6657493 6.476343 0.9544116 4.8361735 -3.8497446 -0.6700746 -6.163744 -0.7284763 0.49748677 2.6185405 2.8440354	(4R)-4,8-dimethylnonyl sulfate is an organosulfate oxoanion that is the conjugate base of (4R)-4,8-dimethylnonyl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (4R)-4,8-dimethylnonyl hydrogen sulfate.
7493	-1.5115271 3.480294 -2.3637617 -1.797473 -0.5357384 -4.5681477 -2.8449848 3.125356 -0.408616 1.3813826 1.0808709 -3.2867274 0.18845706 2.2340205 2.086897 -1.0088513 1.3542887 0.29628956 -4.6348763 3.1530733 -2.609182 -2.5396593 -0.89292735 -4.3825674 -0.27550364 -0.8403875 -0.37790567 2.751381 -2.1310725 -3.4648614 -0.21091694 -0.4113154 2.3424442 3.2000616 0.7332717 3.7121994 1.5885763 1.8164291 1.1496379 1.7202712 -2.4467542 3.273761 0.24029222 -1.8809218 -1.9203323 -0.5410258 3.294958 -0.88966626 -1.7801039 1.9533166 3.9532726 -0.21527985 1.2545762 3.072174 0.9667907 -0.67301226 -1.5791488 -2.6569674 -1.084332 -1.0466518 0.12286574 -2.147602 0.20667113 1.4220465 -3.2631729 2.066469 0.44043717 0.49055457 -0.21930327 1.8227586 1.481422 1.8407861 -2.4893527 -1.0475783 -2.207769 -1.0868313 -4.0570993 1.3646035 2.698767 3.465925 0.33793694 -2.882487 0.90457743 0.9523247 0.14257756 -0.74671614 -0.8135015 0.58167607 2.294259 -0.8610195 -1.871481 -2.3852425 0.06802131 2.0788016 0.252389 0.026812762 1.3622487 -1.660526 -3.7418056 -0.7774036 -0.8475241 -2.3000913 -2.94834 -1.8167037 1.6871526 -0.8266377 -0.92733705 -1.5654483 -0.39683652 1.6025672 -0.19290522 -1.1761217 -2.521869 -2.0725067 2.498584 -1.587651 3.044339 2.50441 1.446151 3.4045877 1.1478167 -1.3611763 -2.951559 -1.2884579 3.256908 -1.5573449 4.812856 2.7842746 -0.09036621 0.86646813 2.638877 2.3851888 -5.06304 2.1159585 4.1829205 1.8572749 -1.1168783 -2.235401 4.6980085 4.0018907 -1.0040267 -0.6580746 -0.9309834 2.058104 4.8540306 -5.527746 -1.8030049 2.007397 -3.8182163 1.5776757 3.323538 -2.256903 -4.866893 0.5675546 0.5730284 -0.18126214 3.9187877 0.7576608 2.0877588 -3.3413439 -1.9535115 -0.80319566 -1.7104009 -0.97560954 1.9812828 -4.1903844 6.094164 1.6127684 -2.5216084 -1.1521093 0.42431125 -1.588267 4.3773823 -0.61480105 0.77131253 -0.73636293 3.1726158 1.745703 -1.1850317 -0.38151366 3.509598 -1.8635553 -3.097791 -0.2937767 2.320759 0.012513638 -3.5606236 0.9537797 -0.68190265 -0.15832663 5.63749 -0.65671337 0.96031195 -0.4487472 -3.089137 -1.5778111 1.9600589 -0.47727978 0.018944284 -1.7556591 -1.5355544 -3.1293364 0.21920975 3.6588554 -1.1515241 1.4964157 2.7940269 -1.2751615 4.370776 3.4548864 0.18819238 3.4017515 1.4894724 1.2599573 4.4065566 1.1021228 -2.257611 0.68564475 1.9911892 -1.3909295 0.44963425 -2.2437682 -5.502387 0.1711323 -4.0892024 0.28150952 1.8190551 0.8545586 0.0070354342 -1.7768013 0.02664697 4.9913707 -1.1529101 -2.1871123 -0.25843918 0.9002655 -0.65952617 -0.01621731 -0.1765948 -0.44954455 0.46826887 -2.1138048 -2.507951 0.7875185 -0.322558 -3.256546 2.93943 0.8569689 -2.5281253 -0.092145056 3.5185795 2.2612782 1.2100136 -0.61307 -2.434722 0.981922 2.7250245 -2.873886 1.0192856 -3.1653397 -1.685552 -2.6596808 -2.5789027 1.217114 -3.4543116 -0.79604363 0.17315894 0.6129096 0.22959062 0.27114046 0.30932713 1.1135939 2.2258956 5.170534 4.746886 -2.324532 0.50383574 1.1411107 -1.5717671 0.27682975 -2.8816738 -1.1842327 0.547571 1.9573431 1.6279404 -3.0105672 1.7265059 -0.43589747 0.98077404 -1.1654439 3.3237345 -0.79870796 2.70639 -1.699376 -0.21770442 -3.4313095 1.2938001 -0.11495111 2.1878257 3.3751025	Isocinchomeronic acid is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).
16720766	1.5069386 9.026731 -3.3954942 -1.9751214 2.6204934 -10.892163 -10.058124 6.399325 0.06587374 6.828898 8.470421 -9.4861965 -2.4700766 11.745327 5.2735195 -0.5655673 4.1241016 -0.32374448 -15.229975 8.951986 -11.2036915 -4.0695133 -8.161038 -7.038802 -3.9908648 1.3629957 -1.6371216 11.860362 -1.7805601 -5.9815884 0.7539477 -0.29716742 3.1724434 6.133095 6.7487383 1.2690846 1.2236695 5.8494773 0.45318437 -3.7109077 -6.5999265 3.161229 3.651018 -0.1976158 -4.5561714 -3.9917078 7.7235117 -3.3367033 -1.6349369 6.5043726 5.947945 -2.3931816 6.306705 3.7835612 0.9953346 -0.18639056 -3.994229 -1.0212045 -7.0639596 -3.472122 1.0995097 -0.82487154 0.293629 4.178242 -5.332342 -0.3669634 -0.16546749 3.0685992 0.41996294 0.9101274 -1.1281298 3.47831 -5.0174303 -0.1776887 -0.9076236 -2.608494 -9.21044 11.113453 8.339861 7.8916063 -1.0548451 -5.4856515 1.2827234 5.900999 -0.9988251 -3.5439334 3.9613762 -2.2327976 12.693394 -7.059425 -0.48109642 -6.8060293 -1.8388216 1.3236203 -3.2094557 2.2260015 2.2207506 -2.915504 -5.1574125 -1.2666206 -1.7763515 -3.5866435 -9.857983 -0.29844248 8.959082 0.15445891 -0.9320292 -6.2028246 -0.7830988 8.720269 -8.433882 -2.7694807 -0.8467691 -3.3821628 11.56015 -6.049938 3.4900665 3.8281395 6.7925444 9.400087 6.0534763 -1.9020056 -12.405016 -2.6469367 12.055176 -9.992977 14.584688 5.824076 -2.185148 6.6084003 6.4609456 1.9978015 -11.77349 8.527019 13.001923 2.8147428 3.8546667 -4.634737 5.389619 10.493255 -1.8207033 -1.2838 2.5132298 6.614871 11.872374 -3.8626604 -5.9143915 10.570964 -10.32266 2.1318617 9.984891 -3.4080687 -11.0239725 -0.6985647 -2.1816857 -0.642436 10.149763 3.2354198 6.4268703 -8.056277 -5.871923 -2.9013662 -13.067195 -2.4180014 0.59839803 -8.285223 16.216444 5.2476144 -5.7236404 -3.9556956 0.3179001 -3.394303 9.530411 -3.5523052 3.0272586 -2.994706 3.7876167 2.5927305 -2.2301483 2.6144724 4.9077353 2.7925308 -3.7521648 -1.9133425 8.744382 -0.38534033 -2.9308276 -1.4974561 -1.7610662 -1.0264434 12.886072 -0.04517922 1.5308218 -2.7108297 -5.450014 0.3891104 1.2890446 -1.6531358 -0.42988193 0.09241062 4.2954955 -10.097871 6.4084845 7.027846 4.7108145 5.523907 1.1858623 -4.3403625 5.5696616 7.6300826 0.07798693 6.330058 0.43285507 5.5308123 4.6140394 7.0064635 0.64338744 0.46139362 -4.169424 -3.7399974 3.4512615 -14.831435 -7.7896833 -1.4760512 -6.727267 -5.4029737 1.4784864 -3.286148 2.3085482 -3.358886 0.08396548 7.9179573 3.2014377 0.13715053 -1.9720905 3.1830683 3.6008627 2.441213 -1.0657876 -2.8231447 -0.61160386 -9.693041 -6.3346167 1.183564 -1.0693979 -1.5004934 5.928698 -1.8251164 -4.7631717 -2.5748038 4.7485213 7.0797424 6.680326 0.059415773 -4.549185 4.4241095 3.5855267 -11.322798 -1.4608101 -4.7960343 -4.609853 -2.544933 -4.374381 4.235364 -6.9559126 -5.528252 -2.0152936 2.100177 2.7588248 5.657159 1.4157218 -0.20365895 2.4476297 6.3247485 16.132875 -5.0669994 3.6607714 -1.195919 -0.9741139 -1.5716264 -5.78766 -9.817623 -2.8549018 5.8380685 5.588908 -11.135441 0.52484524 -4.3343525 6.2949615 -1.540399 3.8339875 -3.9957614 11.747639 -3.673348 1.3514442 -8.692814 0.43482786 0.19995031 0.85358584 5.5547714	Pevonedistat is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has a role as an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyrimidine, a secondary amino compound, a member of cyclopentanols, a sulfamidate and a member of indanes.
3366	-0.95216215 3.440088 -2.7641962 -0.03488057 1.1787853 -2.49544 -3.939339 2.0233881 0.8287089 0.18322325 1.0464585 -3.175954 -0.15339348 5.5432577 -0.20676933 -1.252257 1.198333 0.0370927 -6.6560063 2.220736 -3.192068 -1.0791072 -1.2358862 -1.3405921 -2.1467333 -0.729252 -0.49261233 1.2468784 0.2932295 -1.4788078 0.23926465 0.7005648 2.3093104 3.302096 1.8787383 2.214095 1.8103139 0.7942663 0.34353763 -1.8119476 -0.21721268 0.73723423 -0.6950329 -1.8776792 -2.6126869 -0.5697682 2.056266 -0.83203596 1.0218786 0.091670096 1.9517759 0.0972811 0.7192401 1.9787428 -1.7955495 -0.90162903 0.8958262 -3.5888333 -2.4801614 -2.0353484 -0.41000313 0.983171 0.8449374 0.48087126 -1.8617805 0.7873219 0.17866836 2.4118757 -0.5130802 1.5377452 0.28962418 1.2196829 -1.577821 -1.9463617 -1.4498299 -0.23855123 -0.7687467 2.6412654 4.087369 3.32075 1.0435103 -2.3057172 1.1440638 1.6834882 -0.8598139 -0.098102786 1.4841741 0.5064446 3.1551301 -2.2766685 -3.4376304 -2.7823133 0.41250408 -0.40334648 -0.8004399 1.4577861 0.51186985 -0.84229773 -1.9861512 0.6629909 -0.29923475 -1.5539043 -2.2415771 -0.9325726 1.8145976 0.11097422 2.2758217 0.6330932 -0.6768401 0.7109142 -1.9165417 -1.3430912 -1.0802001 -1.962444 3.501046 -1.7843717 1.3636488 0.8251127 2.0105498 2.7430546 2.5710058 -2.2245646 -5.7287507 -0.8796681 2.5579472 -1.1988899 5.4097376 1.3280524 0.5180049 1.709651 3.5996141 0.018931314 -4.4243345 1.9580669 6.50743 1.344718 0.7903253 -1.1058856 2.5592463 4.1774435 0.7273447 -1.4565645 0.8114433 3.4192255 3.4673665 -1.973005 -1.6497675 2.7151985 -3.7348754 -0.04348567 2.958617 -0.3044361 -6.3857136 0.2131728 -1.2206831 -1.3232354 4.318442 1.0043546 0.3587565 -3.9332297 0.31700844 -0.11427775 -3.4822183 -1.2230121 1.3848249 -4.1594543 4.8370233 0.6243172 0.10873365 -1.0646436 -1.6878536 -2.4208894 4.704971 -2.18326 2.7112505 -1.7935307 1.4911096 -0.765121 1.2535765 1.6654966 1.9492656 -1.0930834 -0.07054912 -2.04473 4.3027725 -1.9160191 -2.158121 1.3413697 1.4220281 -0.8217184 6.1137323 0.31912714 -0.549279 -2.0417159 -2.0263412 -0.3758136 -0.008895978 -2.1737247 -1.1073622 -0.787731 1.7402244 -2.6392927 1.263792 1.1733158 -0.23353831 2.817206 0.024278682 -2.0402112 4.0495358 1.0695356 0.42060655 4.3145823 2.308219 4.1045465 3.6850476 1.7644349 0.28023952 2.8968244 -2.8177896 -0.79513717 0.8729835 -6.5545177 -3.181032 -0.96068335 -3.5882523 -1.5034082 1.8983835 -3.2260077 0.88810134 -3.056651 -0.67358553 3.758856 0.41876185 -0.89131093 -0.34003997 1.403871 0.9057121 0.6973989 2.8126159 0.0027264655 1.2080017 -3.7282422 -2.6438615 1.5064747 0.8778304 -0.93757373 3.086591 0.92585003 -0.40567654 0.23311743 3.020284 1.2152479 2.1145387 0.616953 -2.2630558 1.1839375 1.5499147 -4.019645 0.9583937 -2.2135582 -1.1223146 -1.3065234 -2.883538 2.8977232 -3.0699415 -0.44713902 -0.24854663 0.4404315 0.22305442 1.2041168 1.796371 1.2328476 0.9635103 1.8996742 4.2348404 -1.7522938 2.2801223 0.23231234 -0.23156388 -1.1801921 -1.8829645 -1.8170813 -1.1451195 2.1457472 1.6791445 -2.2847452 -0.34873384 -0.4703133 0.56932724 -1.7014446 0.9771714 -0.18417716 3.2654927 -1.8773689 0.2250298 -2.9690046 0.3095801 1.5713894 -0.557679 0.9037764	Flucytosine is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It derives from a cytosine.
146026567	4.457953 15.0118 -0.3729454 -25.977608 0.23396218 -28.668472 -9.496289 11.471654 -13.950283 6.9386516 14.362313 -23.595348 0.20577678 -6.787102 -5.9300203 -14.901449 -0.32535046 -0.21465635 -17.56667 9.616676 -23.368662 -12.484051 -15.16347 -20.423508 -8.906387 8.25797 12.546107 17.074614 -11.838916 -18.377636 0.094706744 -12.167875 -0.26726004 17.835754 12.606319 6.4505115 -3.6808321 10.338222 1.4965364 22.877394 -10.359824 -6.503002 -0.68133914 -1.0241464 -26.223553 -3.1060295 1.9689707 4.9568386 -9.480221 17.265266 19.084126 5.2974477 4.3246136 12.343883 12.931019 -1.9752146 10.290499 0.28173304 -8.538238 -4.1846595 1.9686974 -9.534562 14.133762 9.076261 -13.824164 13.101373 12.21956 8.728212 1.2121164 1.9441915 3.2731307 16.162535 -21.161354 -1.376462 -11.523277 -4.706961 -13.972721 1.873341 7.053268 22.669165 -22.450499 -17.53332 -11.254955 19.592983 14.58706 -13.403023 5.0492396 11.485935 20.363214 -0.41857916 -1.43593 1.6196907 -7.8853474 11.470932 -8.321367 5.959199 -0.3318451 -3.8449116 -14.088289 6.041763 7.3857126 0.15057805 -19.081213 -12.674961 4.7799015 -7.68119 -6.8799787 -7.293534 -2.933239 21.12278 -19.253052 -11.14844 -13.4438 9.739303 14.399563 -10.467955 9.91301 8.669558 11.096269 18.753279 13.064178 -3.7439675 -15.709573 -2.5497267 14.205713 -25.990395 31.357203 30.150211 1.9562362 10.313642 31.628311 0.48711693 -20.508976 21.22483 18.796259 -4.2565994 -0.9018856 -2.296374 32.896355 1.6945597 -3.429446 -11.595694 8.491107 20.77105 23.879383 -25.241892 -3.9238937 18.675627 -20.562405 -0.12090988 7.7911763 0.47074124 -15.93138 2.332315 -3.471115 -3.596644 21.231878 10.450546 19.388573 -10.196561 -28.329779 1.4890618 -15.001271 -20.927094 7.2654643 -22.78574 32.34421 12.08703 -15.682283 -1.3520844 -10.93104 14.139436 7.7593575 2.4507174 0.84631914 -14.103084 24.657934 26.509739 -28.383768 -32.927734 20.134321 -1.0451179 -14.003692 7.948476 16.037039 3.4495118 -8.914979 5.8412514 11.842081 21.090631 27.99916 22.81691 5.156645 -11.3727865 -17.78972 3.9128158 10.261846 8.929435 5.9138594 -2.305799 -11.785213 -17.145002 7.5756044 18.67091 -1.4619317 -5.7542725 15.843071 12.666726 13.105044 18.43016 2.5820568 1.793749 2.719796 -6.704584 9.64568 9.13284 -19.323814 -5.0892577 6.6924276 2.05485 8.14287 -0.9327844 -15.72991 3.399764 -26.44715 -0.066413164 -3.7494812 -1.0526592 -21.807705 13.461483 -4.0575266 3.5749729 -19.60437 -7.443013 11.107012 10.428479 16.695639 -0.99872035 2.1265674 3.8694549 11.946432 -0.06950852 -7.347595 -4.258772 3.1762857 -13.184748 0.79513526 2.6885931 -13.144218 9.474629 24.701561 10.567707 -1.0418624 14.580992 -8.676311 7.0154877 22.067488 -15.00859 6.295593 -8.5200815 4.3466487 -15.730873 -6.401558 0.53867733 1.7049785 1.8180385 3.2769053 12.160415 21.592579 -4.6393876 -9.239361 1.2274911 8.778774 16.725353 22.013859 -8.997675 1.2813609 2.0774617 -10.35439 -6.404618 -17.97135 -5.8133183 -7.658353 5.300654 20.757126 -5.1267033 0.2858364 0.031404085 11.749488 -5.970931 27.905846 -2.1414173 17.541971 -10.173253 -5.2033486 -22.154648 5.7294803 -2.5049372 13.506713 10.94466	Neurotensin (1-8) dizwitterion is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).
163263	5.4724255 1.6654632 0.4408142 -1.9282444 -6.1456075 1.6796842 -1.9451213 1.3151336 -0.3021232 9.303889 8.186717 -4.923806 -0.75926816 9.177009 1.9237577 -0.60859334 14.773251 -1.5803447 -7.484896 0.9293884 -2.6817389 -8.080556 -5.191663 -1.2616925 -8.00296 2.1267424 0.55180687 13.709534 -2.001542 -5.248904 1.188339 2.1739094 -1.5444963 5.6654134 9.798799 -0.34726897 -0.23257288 4.551317 -4.171936 0.37687492 -3.675587 0.6167882 10.307631 -4.9383435 -2.4660833 -0.06271985 0.90781426 -0.9479344 -1.3954345 3.0651064 3.57846 -4.4131722 4.747849 0.4021061 1.5700358 10.367574 -1.8364986 6.566362 -0.94122946 -1.1482931 7.3529053 -6.6467586 -1.7795149 13.7082815 -1.1670473 -3.8326128 2.5909722 2.6176324 3.8142407 -3.7577076 -4.291684 1.0833292 -7.5201573 0.65142506 4.4667273 -1.343512 0.2242392 8.84946 3.8445165 3.0005767 -3.1503654 0.4584271 0.23009971 7.8316927 2.363644 -3.3892508 2.7994697 -3.8703976 9.861611 -3.3445694 2.9271753 0.35886812 -1.526414 1.8246812 -0.6654854 5.182875 -0.63187355 3.6805086 -1.9178832 0.34303963 3.0009568 -7.4525957 -3.7927597 1.6012609 1.924367 5.369718 -5.1017084 -4.6423526 -0.8334976 8.687631 -6.0702405 3.7809117 -1.44947 -3.8107262 2.9612265 -3.7397456 -0.9954785 -2.6463785 3.6692271 8.092227 1.7198774 3.8345494 -1.4037929 -1.1341436 4.971804 -9.63222 6.278322 1.0047913 -2.0122132 7.954252 0.53160995 -2.5574174 -8.925825 2.0030932 6.2456007 2.79052 2.7319872 4.040901 9.141418 4.938657 -7.0905375 -0.93796045 1.2585846 5.021584 1.0931404 -8.371004 -7.117931 5.3063197 -5.2811747 0.5884311 -6.100033 -2.0834486 -7.70112 4.892913 3.604319 -1.1611449 1.0513268 6.2532153 8.108836 -4.038449 -2.5504832 3.697053 -4.9683337 -4.421363 -8.914131 2.9560084 7.06088 5.1418595 -3.9960334 -2.8196437 1.6512899 7.1010127 -1.7127604 0.11614475 -2.9188306 -3.305938 0.17614669 5.4691663 -2.2156181 1.7421721 -2.0752864 1.1955043 -5.382973 0.36201292 5.34267 -1.1185461 -5.606374 1.489907 0.9047886 1.1489551 5.887467 5.473107 2.5487077 -5.4424253 5.410676 3.1536705 5.975646 -2.8911316 2.4176655 4.3266687 1.6235377 2.1388774 4.9771957 6.1775675 0.18860137 1.2600185 3.1260211 -1.2595952 2.4030614 3.016122 0.99537486 0.43123037 -3.6637037 -6.954984 3.6335773 0.07558526 0.8888261 -2.7296536 3.3310626 3.9912474 5.0288014 -2.0049365 -3.911276 -0.028212398 -4.170269 -6.021571 -3.4920669 1.4434755 1.6660004 5.572379 -1.2038605 -0.18716997 3.5328526 -3.6513042 0.7874345 2.105232 4.40069 -1.8460078 -2.8073282 -10.240274 -2.7944167 1.2793927 -3.0615404 -0.47616464 -4.9958215 0.7378151 -1.4683627 4.1916113 -3.9016497 -2.4958687 1.8304042 3.4904883 -0.27974817 2.4682698 0.30977333 5.489918 4.640115 -5.158908 1.0433826 -0.85837936 -6.78807 2.4376867 -5.706364 -2.6992817 -3.330946 -2.4728076 3.9420896 -1.6987709 5.812861 -1.798942 -0.97883 -2.6715288 -1.556298 7.6073647 4.460516 -0.9942448 -3.4536042 3.5831947 -1.9673494 -5.900209 -11.67018 -2.8751612 -5.210679 -0.52347815 -0.09774356 -4.669385 -9.686273 -2.0655057 9.810342 6.075218 5.110491 -0.55970377 11.391536 3.37429 -4.40335 -10.115173 1.72905 1.6003097 2.3422794 5.705447	Sclareol is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an apoptosis inducer, a fragrance, an antifungal agent and a plant metabolite.
99735	1.0813178 4.545092 -2.3202438 1.1567113 0.28305572 -0.66396946 -2.635895 0.21438462 -2.4569802 2.4897115 4.699995 -1.874991 -0.99237 1.3237774 1.1972607 -1.3496647 1.7114719 -0.45637172 -6.4529676 3.9374866 -4.985075 -3.4424179 -6.0296183 -3.4765964 -4.4072666 4.8220854 -2.351105 4.403575 3.297552 -4.2499814 -0.72717905 -2.1816037 2.2589023 6.9005575 5.551833 0.28425363 -0.14296404 4.7831187 1.8077995 -2.3062232 -4.7818656 -4.111406 2.004037 -1.1732924 -2.3382452 0.88075095 3.37064 -3.7414274 -3.104348 1.0404215 3.3890693 -2.1438994 4.3003635 2.7237422 4.039498 2.3167312 -1.5846646 0.16392744 -3.7248838 -0.7575883 0.0965161 -0.8868321 2.3421638 6.631722 -0.7415016 1.3880334 1.803899 0.33239418 0.527866 -1.7632457 -0.2900323 2.5513535 -0.6881337 -0.33613443 -0.5740747 0.18438756 1.0415461 3.401144 4.134916 1.2374394 -2.121643 -2.2173142 0.68341494 2.599937 -0.27840585 -3.2393425 3.4752765 1.2634137 6.145747 -0.10366733 1.2896332 0.21136712 -0.2889623 -1.1352688 -4.805529 1.6304225 -0.20932741 -2.1181777 1.0591698 0.83303684 4.098589 -0.5016769 -5.233088 -1.6181189 2.466847 1.6324853 1.5625424 1.0847211 -1.10582 5.3735976 -2.8718677 -0.7978803 -0.50717986 -1.4942752 2.49423 -1.4776224 -1.6820244 1.5088328 1.5994602 4.3247166 1.6283836 -0.0467866 -5.2918706 -1.0138688 2.2979455 -7.079696 5.448177 2.789621 -0.10214269 4.1246376 3.4751287 -2.9271114 -6.5765657 5.9682393 6.1830077 1.7401289 5.2184753 -1.0448647 5.4901757 0.39832175 0.61376745 1.3273447 3.1970196 1.8793733 1.2482865 -1.8564525 -2.5985868 6.9685493 -4.16164 -0.8461518 1.0154376 0.14776027 -1.4680538 -0.34000742 -0.124799654 -0.5932554 5.835394 0.6375706 1.200294 -1.4831594 -3.1390343 -0.40385216 -5.8500614 -0.507851 0.4054131 -3.9584398 8.208912 4.3418875 -4.6998043 1.798048 -0.44799104 -0.053177536 2.5398705 -1.4798794 0.7965736 -3.2325962 3.1573257 0.66615 -3.8886642 -0.44003552 -0.2123409 2.2390845 -3.6755939 0.4376151 1.7782855 1.8006148 -1.4068573 1.7694719 1.1401459 -0.024057206 5.201936 3.4709046 -1.0541637 1.0468607 -0.4446714 1.0197662 2.725321 -0.41093832 1.0839782 0.7340559 1.253885 -2.1632807 2.585123 3.3839004 3.6325374 -1.6334803 0.29331264 0.71312314 -2.19685 2.5120306 -1.533513 2.88897 3.5839934 -4.0912237 4.7956395 0.06608003 -2.8042634 -0.18612012 -0.12737828 1.9202596 2.9216197 -4.8628106 -1.2912239 0.69156766 -2.243453 -2.702768 -1.1242793 -4.5120673 0.5841032 -0.16167326 0.64084536 0.04393032 1.3109734 2.9671886 1.5439063 2.3065186 0.8516925 2.1542435 -1.9036927 2.303207 0.8043904 -4.2459865 -3.7223127 2.6591198 -2.3967927 -2.9046252 4.625379 0.015224695 -5.575245 -1.2478948 4.4293756 -0.33942685 4.352436 4.5609384 -0.026933253 -0.011098862 2.6648917 -3.1561906 -2.4908772 -2.6483924 0.82182246 0.97108144 -0.65039873 0.56959546 -0.16227588 -2.3341029 0.635833 -2.0006506 5.284262 0.7533908 -2.6916988 -0.23995055 2.0962255 0.46886444 8.155491 -1.6791731 -0.8517562 0.12622413 -1.2972381 -1.6381505 -3.2405481 -4.4886775 -2.039433 1.1662178 3.744413 -1.5067863 -2.4918659 -2.3247576 1.1023031 1.1471972 1.2742065 -0.099113464 3.9998899 -3.1608567 5.0603204 -2.9326482 2.675131 1.7666845 2.4969337 0.38437343	4-hydroxycyclophosphamide is a phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has a role as an alkylating agent and a metabolite. It is a nitrogen mustard, an organochlorine compound and a phosphorodiamide.
9543670	1.8979027 3.5273314 0.46721357 -8.949855 2.0291896 -6.342473 -1.4747946 8.385125 -6.1029444 3.450295 4.0834637 -10.837649 0.87811506 -5.067232 -2.7671218 -5.772617 -1.9114233 6.9727407 -10.493375 -0.6423235 -6.167805 -4.671743 -0.17004235 -17.466635 -2.186779 10.717543 0.9550025 9.6796255 -7.596897 -6.3947906 0.20398796 -5.715411 1.2062885 8.227065 6.556234 7.9139585 -7.1421843 18.855846 -2.4947212 10.806061 -4.2339835 -10.317326 -0.29400575 -1.8970833 -13.642555 -0.37365305 -4.026426 4.356881 -1.6016409 8.195223 8.117989 4.9638166 7.0413694 8.51151 5.8458343 -8.81245 1.5284734 -1.9657753 2.2233834 -3.745634 -1.9932295 -13.856799 1.1618359 15.218166 6.577795 0.3394069 -1.2915499 -0.73029655 4.1753054 -2.698 0.63937676 -1.6968064 -4.783647 7.7063923 -2.5637755 -1.2601253 -0.798789 6.1160994 1.3845452 1.7930143 -8.612103 -4.40935 0.2731865 8.527318 3.1322768 -0.8154875 2.7345488 4.852596 13.423905 -7.1239614 2.6639845 9.378762 7.486771 -0.39245555 1.4019412 -2.2953777 1.4531324 -1.5440626 5.3725367 9.615137 6.404984 5.4999647 -6.894047 -1.691786 -11.4012785 7.0638323 1.3300527 2.3656335 5.2088213 11.021794 -5.0119567 8.9567795 -9.6488695 -2.003585 0.9791732 -2.121346 0.022007942 4.9388957 6.1937876 12.829651 13.247005 5.4393044 -10.081081 -1.2752712 3.8358448 -16.583487 7.7331223 12.373781 1.4554553 6.111637 13.91986 -9.273492 -4.204613 3.93921 8.114937 -3.2840924 6.396892 4.0553455 18.235617 -1.8836693 -8.88907 2.1036665 1.1117213 7.168644 14.195638 -19.512718 -8.212045 13.752303 -10.148217 2.2413232 4.9658175 -1.3074371 -8.486512 3.5220196 -7.13501 5.5796156 8.963383 13.393855 18.553736 -0.035908803 -13.397633 2.8159926 -7.1688523 -9.100962 8.712328 0.80553186 8.455961 12.327214 -5.4750695 9.056118 4.8300047 9.160721 -0.7749003 0.94809777 -2.939219 -1.1537801 17.599201 6.189139 -16.285482 -16.056429 2.8184013 0.13872252 -6.817671 2.313562 9.962543 6.885551 -3.9875882 0.58825034 6.673748 12.236974 5.2164826 15.306625 -3.8421624 -1.3127657 -2.5060704 2.3596785 1.6850634 9.746273 7.6537757 0.98815536 -11.221245 -0.9928857 4.29579 5.526874 1.0406464 -11.6751995 2.1059482 0.96023965 0.606684 0.94537175 -4.5333433 0.12621684 6.765012 -12.693608 3.098983 -3.118583 -11.369158 -2.8862853 12.096323 -4.5391936 -4.5219727 8.010289 -7.818491 6.890257 -22.966995 2.7464633 -5.7748437 2.192029 -9.24962 10.286124 -0.81632906 2.1343226 -8.789469 -5.3018827 -0.24107006 1.296993 14.372706 1.4562957 -5.4600167 2.230471 -1.3717089 -4.8367805 2.631575 -2.289804 3.770812 2.6190062 4.0020394 -3.5910015 -5.894306 8.349995 8.774719 -2.1003273 -3.2701817 2.9859436 0.89812833 -3.4674718 8.403963 -10.20608 -9.138508 -6.56338 1.2860577 -8.887038 -0.094350785 -4.9137344 5.3446627 -0.6041306 1.3696582 -10.1753435 8.948798 -4.924206 -8.456081 -3.596286 3.7448967 4.7481475 -0.05673559 13.982672 -6.8161592 -6.116443 6.84202 -6.506699 -8.027783 -1.4286687 -2.1184728 -5.2110233 9.870681 3.8152769 1.862148 0.37494957 8.749563 6.7172546 11.760988 1.4836624 6.9538374 0.7155262 3.6175556 -9.36062 8.5623665 -1.6009486 8.050817 7.606109	Hexacosanedioic acid is an alpha,omega-dicarboxylic acid that is hexacosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It is a conjugate acid of a hexacosanedioate(2-). It derives from a hydride of a hexacosane.
5253	-2.8587549 3.1516333 -2.0164003 -4.286881 0.8984288 -4.632725 -4.047185 2.37687 -4.6012874 0.8627319 7.0002036 -6.253357 0.048472956 3.240298 2.822703 -2.4078026 -1.636855 -1.325614 -8.2334 3.5832133 -7.298595 -2.8460095 -0.7875426 -4.8995323 -1.0419079 -0.14462721 1.4241599 5.7506995 -4.202277 -3.889464 0.49041286 -2.40431 -0.6357028 5.3266635 1.4285549 6.2089868 0.16046682 2.8699255 -2.0517566 0.65082794 -1.6257948 0.34216014 -0.35540643 -1.6894897 -3.3278458 -2.2424448 6.732648 -2.5980601 -1.3690943 6.880104 5.00291 2.838162 3.0087461 1.6830966 -0.4422526 0.06635432 0.44266355 0.4910307 -2.6756725 -2.316017 0.29961857 -1.3290442 2.6527917 2.0642378 -2.7046232 1.9601786 2.550964 0.9424459 -0.31501383 1.2376795 0.90098965 3.043112 -3.597474 0.9713684 -3.5223064 -0.40885422 -4.726435 4.550894 5.6355276 8.183766 -0.56833977 -1.2674282 -0.5738145 2.5342298 0.08241992 -3.5221317 -0.44593927 0.48932505 8.625241 -0.6867659 -2.8344998 -4.614685 -2.0894828 3.286017 0.8895599 4.0612726 2.47893 -0.27113858 -4.274359 3.4520297 -1.3857417 -1.8670992 -4.932713 -0.89129865 1.8934011 -0.8690211 -3.150459 -2.423112 0.20510161 2.8723865 -7.199497 -4.894482 -3.979456 -1.5147421 3.2021697 -1.6180651 2.6929522 3.6682932 -2.232374 6.589932 1.647743 -0.61336184 -3.8615901 -1.9586512 4.8541617 -4.3320622 6.8596683 4.3269224 -1.4753087 1.9399203 6.5063753 -0.8251442 -5.11567 3.7375197 1.9975067 -1.38083 -2.372841 -3.2704537 4.0130215 2.199645 -3.9783092 -2.0646138 -0.8027134 1.8163399 7.3969917 -6.8183866 -2.410439 3.2974 -4.870803 0.05813867 4.6998 -4.024658 -5.7981663 2.6038582 -0.07881148 -1.7178965 2.0611968 0.6446724 1.2605189 -4.77226 -0.45718196 -1.0393908 -4.4870157 -2.7622182 4.068046 -1.817885 5.697102 3.3755343 -2.090324 -2.5947094 -0.36288148 1.2573551 3.583698 -0.78437895 -0.12541233 -2.1417384 5.733266 3.2948515 -6.216836 -4.584942 4.10255 1.6086454 -2.8866487 1.6314673 3.0926502 3.302204 -2.4131176 2.790046 0.5296385 2.2949963 4.889474 2.058621 0.6339858 -2.1117425 -1.3879324 -2.8559666 2.6180966 1.472784 0.8155872 -1.1134173 -0.5816824 -6.511714 3.2693567 3.9696877 0.37258226 1.5179312 -0.4595672 -0.1928871 4.1857324 2.5626142 -1.4506321 2.8535295 -0.0957985 2.1159742 1.5904967 2.9145756 -2.1146965 2.8800395 -1.6544846 -1.116027 0.7426381 -4.0599823 -5.7376842 -0.8698746 -5.8637476 0.15994512 3.8670266 0.5835685 -0.17029765 2.1751795 0.019614287 8.09328 -1.1045667 -2.5029678 1.1610125 -0.02418042 0.64592093 1.1503246 -0.4009271 -0.6170536 0.72268075 -0.6493231 0.7215971 -2.0073967 0.6698112 0.39349973 2.3246403 -1.4475609 -3.9251618 2.3464801 1.5620046 4.8465195 5.0083203 1.1041394 -6.234748 -1.566923 3.0739164 -1.6328912 1.5124046 -1.565372 1.1123374 -1.4123374 -1.4990935 2.6320872 -2.05846 0.76884013 1.2586253 2.2666132 2.8868186 2.5915155 2.0239832 -3.6067367 -1.4138609 4.260569 9.318403 -3.5591474 2.1145277 2.2724829 3.0436058 -0.5418789 -7.0357676 -4.3554206 -3.013348 7.109375 7.669634 -1.969909 2.011625 1.0326587 5.912947 -0.511469 5.11775 -0.9700016 5.811278 -5.6479793 -1.294029 -5.899441 -1.9474088 2.2498531 1.3885584 2.1502292	Sotalol is a sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is sustituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of ethanolamines, a secondary amino compound, a secondary alcohol and a sulfonamide. It is a conjugate base of a sotalol(1+).
70678979	-11.8817835 28.485844 15.988426 -2.514268 3.386544 -80.505486 9.796247 -1.9386964 49.02042 17.643156 -1.5918058 -19.42472 -38.61378 25.193771 21.341982 -11.616136 21.626593 -35.97246 -96.71016 45.991276 -23.648565 -62.231964 -45.740303 -20.41503 -37.048714 9.299018 11.063455 25.232073 6.5733805 -25.648897 9.779511 -7.7375145 12.320867 36.014442 68.749596 0.7149441 -20.435558 42.382698 10.050435 0.6034981 -44.31188 17.747211 -7.893543 4.435902 -12.713809 -0.77581203 -3.970338 28.275002 -4.1530204 85.81403 29.908934 -12.918191 41.28544 6.650637 63.999325 0.69496775 -15.73914 40.223316 -15.402014 -8.712919 18.418663 -29.555964 4.303384 22.603441 -25.849955 0.46494633 18.926563 16.080198 -2.1638522 -30.906612 3.0770864 18.66888 -43.781624 18.504436 -0.09144275 -26.51665 -70.96014 45.64301 -3.6210003 10.701759 -40.61156 -29.55468 -22.13477 12.362973 23.474174 -10.253072 36.40549 10.950513 33.065544 -14.352537 -6.2209578 -0.32660192 -1.0061386 15.718874 -8.470325 -19.858839 36.095642 11.25199 1.1512536 -15.348021 39.93328 -3.6484425 -56.030888 -2.4549804 36.53736 16.894365 -5.469285 3.5171778 6.857324 22.075315 -30.481943 25.34497 14.566171 -7.6885405 59.481052 -38.612255 -17.226768 21.998661 42.248764 32.440826 38.02842 13.94781 -45.98462 -15.259767 27.946623 -80.99302 67.62491 32.884216 -50.495052 33.87251 0.2140485 17.550644 -51.80238 68.64981 86.469315 18.491316 20.55211 -14.109182 63.954567 56.330738 -33.039436 -1.166519 14.01656 18.26948 90.10939 -32.452614 -31.106813 67.08025 -51.769516 8.627039 35.59278 17.326672 -39.095314 17.006191 -0.030835748 23.40968 74.3763 41.311626 81.13632 -18.138195 -76.13135 3.895565 -36.357574 -2.3536575 24.72183 -11.007218 113.37751 32.58249 -45.70502 -0.016236812 33.265408 45.813526 33.72518 -9.233255 -13.058894 1.688657 54.45211 52.52609 -13.413279 -9.0535555 -43.348907 9.69929 -40.303257 1.4267973 4.9957137 -14.650873 10.98402 -32.69366 14.033579 -4.0071692 27.518883 21.639217 10.834447 27.055208 4.3782086 29.219564 7.091458 4.0483823 9.175078 9.990417 2.0172043 -7.2289762 22.263435 55.607944 21.236664 -4.4748983 -9.350341 2.592871 -2.8892176 32.453506 8.258204 -11.969055 -30.907703 -16.657518 -21.201199 35.31837 -9.499274 0.3085824 19.905787 -23.985641 -8.993215 -2.1570008 -3.6793368 38.40062 -17.171556 -38.439735 -40.16217 13.537786 18.183609 21.054604 -0.3556458 10.289061 10.516366 4.70374 -9.148644 6.71078 44.267048 -3.704948 -57.204952 -25.809477 -12.161516 -4.895835 -1.5548613 -11.30499 34.300488 9.597591 7.085179 -29.942308 -10.817565 -8.7624235 14.099281 13.8755045 -25.19232 23.530142 25.5063 34.873222 0.4959475 -59.921257 -26.111168 15.246748 -28.73902 -26.064913 9.886871 -6.223739 8.887435 -17.040462 28.51074 23.610167 41.38223 -9.515968 4.0797176 2.1449742 6.408472 4.1791043 61.88177 56.61198 -7.3982925 -27.802626 30.786762 27.242405 1.1871399 -11.755109 9.83984 2.1019719 40.05375 -36.653664 -23.554066 -16.353548 49.433685 13.3394575 21.602282 -25.292704 71.129005 -6.9157953 18.698515 -61.217945 -11.461928 -15.52604 33.96801 16.130655	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is a branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
10362269	-1.1374311 1.4039412 -4.132169 -2.4503303 -3.1417837 -7.580944 -6.172874 3.8628855 0.6451862 4.3844547 8.9642725 -9.797015 -0.068104096 14.607596 9.281475 -3.8383148 10.028131 -1.0069019 -15.679706 0.5706552 -3.760597 -10.676967 -1.6635735 -4.628345 1.3414705 -1.5652725 -0.19352195 13.022523 -2.606256 -4.687587 -1.0620592 -2.4419377 4.7910748 3.2473955 3.9258902 4.323564 0.97163343 3.2559264 1.8188987 -4.3088083 2.1615767 1.0705106 1.2813032 -12.87731 1.3149872 -1.7816747 7.0214663 -3.8303957 3.1115549 8.031657 7.0686126 -2.469398 7.1293902 8.220533 -0.71242464 4.3577952 -7.7639904 -5.737698 -4.012392 -3.781802 3.1108975 -4.1710153 -2.5159159 4.0827017 -2.699174 -1.2031751 4.2562304 4.032974 0.5154935 4.1945963 1.9029791 -3.0292404 -5.442153 0.40444684 -0.9066206 -4.9799995 -5.276346 11.285731 9.42333 6.072564 0.19038728 -4.622743 -1.6887864 2.5245874 2.2252858 -2.0975997 -0.09667233 -4.852588 9.201531 -3.2002957 0.12360421 -5.756986 1.5333283 -2.570364 2.3734548 3.1117175 2.4086933 2.1524804 -5.3303666 -2.4216027 -1.1972501 -10.296521 -9.096472 -2.416298 5.6000957 4.229148 1.2676281 -4.6716585 3.3940263 -1.2750188 -6.315212 0.12296347 -5.176634 -1.2552643 7.0479045 -5.3626366 0.5732708 -2.4386196 5.523779 11.761902 5.9367514 0.90346825 -1.8709614 -1.5475063 9.257931 -10.60883 7.6244426 5.8450365 -5.611795 6.457835 4.568569 1.720773 -10.553297 3.117876 13.596748 5.627108 -2.5659256 -1.3917499 6.81684 12.042868 -5.596323 -4.0365043 -3.0209053 8.772993 9.984994 -10.161322 -2.146122 -0.22567937 -9.201261 -1.6655288 4.489477 -4.44578 -18.3937 4.5065074 -2.5466213 0.04575299 6.408488 4.115637 3.5660536 -9.1532345 -4.725097 2.467795 -0.71220183 -8.120983 8.140373 -2.2606356 10.264606 7.814815 -6.6353784 -5.5009665 1.1064113 8.370745 5.5597587 -0.93103385 -0.86263806 -2.2611504 4.965168 2.7163706 -4.6541405 2.403955 4.4392204 -1.1461434 -10.85346 -5.2634225 5.5024724 -1.5597962 -10.787908 5.801607 1.19633 2.21499 6.1686916 1.5177141 0.5224429 0.05271019 -3.3414683 -1.726732 7.4092126 -2.2083044 -1.7350218 -0.1979568 1.7247746 -8.309438 2.4435556 5.1092877 -2.5122385 0.19708811 2.081519 -5.0669856 5.4943256 0.9297091 -5.699051 8.149951 0.14263368 -4.3804684 5.589613 0.7289168 0.5514989 4.2057214 -1.3607122 -3.127496 2.5849857 -7.7042413 -6.8823514 -2.011636 -6.455439 -0.9760199 7.3961005 -2.7834246 4.554123 -3.3982697 5.8724847 9.873741 3.2930155 -4.221134 -2.4281983 -0.44831866 -1.0604864 -1.1992723 -2.2539237 -8.197984 0.77408236 -4.265885 -6.5580144 -0.06677942 -0.8144515 -0.80521774 4.015587 1.3165838 -5.565399 0.94495153 1.6130755 6.1183105 3.6548698 0.485887 -3.4425638 -1.347595 5.2356377 -6.1319985 1.96323 -8.260466 -1.4664606 -7.0460024 -6.6907806 6.147139 -9.059093 1.7794684 0.03948377 1.402582 2.6034713 4.4030814 5.617439 -4.9683037 -0.4312833 13.436278 9.990021 -1.7750162 4.710837 9.111209 2.1136322 -2.7127135 -13.872575 -3.4257135 -7.498898 7.451847 6.1894956 -5.5574675 0.023113063 1.9238223 10.884834 4.309587 4.0639834 2.1503577 10.642672 -1.3392017 -0.08120802 -6.8570414 4.0270815 -1.0442231 2.6890688 4.173675	Brasixanthone B is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
129648	-1.4738045 3.2539992 -1.1880392 -2.0775552 0.7369463 -8.095609 -5.1397777 1.9648364 -1.5927293 1.9840795 6.352887 -6.5968065 1.159148 8.588837 5.802334 0.23834498 4.231232 1.6320343 -8.884175 3.5994804 -1.6818464 -6.2641206 -2.2262132 -4.206007 0.8507713 0.51748705 -1.4316444 7.5787015 -1.4231558 -2.812353 1.2797127 -3.32343 3.5984063 3.4444366 0.30133748 1.8792058 0.8256245 2.9901752 -1.4337714 -3.0274086 -4.305515 2.477448 4.1111717 -5.175601 2.3046684 -4.36843 6.317891 -3.3399591 -0.15753484 4.8507123 5.3179173 -1.676913 3.5687816 2.2840073 -1.5975748 3.8893619 -7.043882 -0.9669585 -2.5336854 0.15503915 -0.7443597 -2.047615 -3.7284014 4.562855 -0.5495999 -2.075946 1.6762924 1.8267858 -1.7455136 2.1064372 0.74185556 -0.78316563 0.7211355 1.6896462 0.28004992 -2.8714905 -5.4176755 10.163975 6.760339 5.0262423 2.6885233 -2.6321056 1.2095368 1.0516657 -0.03939394 -3.0169508 1.6119553 -4.276346 9.367458 -3.1904025 0.4417584 -5.1431756 -2.7748535 -0.47969997 -0.27137592 1.9249649 0.46674126 2.1934748 -6.0353885 -0.21803252 -0.22724268 -7.300925 -7.5503464 -1.7437079 6.363087 2.760197 -0.62833047 -5.307568 1.6570814 0.7564043 -3.4622705 -1.5036385 -0.6594622 -2.0378616 9.045484 -4.4685907 1.3944843 -1.7304246 2.4188452 6.6960664 1.4124718 0.9209948 -4.6145325 -0.757594 8.290739 -7.905337 3.7250454 6.068884 -1.894115 2.506495 0.67951125 1.187958 -7.4405394 -0.37840742 9.652453 6.4474235 -0.7671876 -2.9763448 3.3137739 5.914096 -1.7196914 -0.29739213 0.2885673 2.753462 7.0809865 -6.2476287 -2.407169 -0.026002418 -6.7221565 0.54862446 6.127982 -2.612507 -11.184785 2.3084114 -1.657766 2.023168 4.869076 -0.42810184 -0.4834152 -7.0273256 -1.6848279 -0.465276 -1.48818 -3.3876302 4.152207 -0.8507142 11.3116045 3.335804 -3.2539215 -6.1972857 -0.66389394 2.255824 5.990159 -2.4989989 0.12280851 -1.7761645 2.654569 1.1306663 -4.2403555 4.524342 1.6707568 -0.7605767 -9.612858 -2.6177597 3.7785358 -0.5977237 -4.8374476 1.9903097 -0.9760843 1.3107315 5.3971562 -2.2241447 -0.41366768 0.4727079 -4.392493 -1.313082 5.79696 -2.1431665 -0.2902997 0.049135998 3.1195064 -7.3957105 2.131308 3.789948 1.6836771 -0.5099437 -0.29879317 -1.9440099 4.40995 2.9615953 0.35972714 4.2584777 0.4422819 -4.1126575 3.8755734 1.6425233 -0.41388777 1.8339033 -1.5552174 -1.9896612 4.0780754 -9.028189 -5.4898047 -2.5748992 -4.301245 -2.7104583 3.9020002 -2.2999177 1.8610581 -2.1943474 3.9684205 6.549091 4.565502 -1.092442 -2.47386 0.2850994 -2.8795662 2.4518187 -1.5399069 -4.350395 -0.07882667 -5.8110275 -6.7817 1.6819167 0.26869866 -3.325068 1.8859324 -0.0051410943 -4.1054826 -0.36993396 2.920038 6.9902897 1.6410291 2.4911547 -3.4624126 0.32825196 2.9790454 -4.1920004 -0.82768583 -4.897037 -2.3441358 -4.424608 -4.263557 3.0384514 -7.79143 -1.4072589 -0.59071887 0.41446632 1.2355781 3.8122463 2.4458942 -3.8058887 -1.1685998 9.482955 8.913638 -3.416458 2.7517903 6.689993 -0.75907123 -0.40472934 -9.874553 -6.486578 -4.5098505 7.4982224 4.646181 -4.933828 0.32085592 -0.99226296 8.235545 1.7133995 1.0711268 0.25827128 8.530498 -0.3263362 1.1211336 -5.876688 3.2312608 -4.146501 2.7275276 5.313305	3,6,9-trihydroxypterocarpan is a member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has a role as a phytoestrogen, an antibacterial agent, a plant metabolite and an antimicrobial agent.
5460720	-1.4196004 0.29738683 -0.7861645 0.57289106 -0.6565747 -4.153359 0.197905 0.9756526 -0.66106117 1.9131247 4.140174 -2.0737588 -1.0645385 0.72243786 3.380266 -3.4551501 -1.6401563 -1.5829085 -5.3131557 3.6106365 -5.162255 -1.5073099 -1.3441404 -2.2021415 -0.8032563 0.30318937 -0.1683793 2.0164027 -3.5798225 -1.9914727 -3.5978904 -0.68339956 -0.22959477 5.3447447 1.2614316 1.7674614 -2.0758078 2.2614086 0.45227683 -1.2807682 -0.5837241 -0.8920789 2.8976333 3.3115678 -3.4202962 0.13948359 4.1944275 -2.5836737 -3.0045042 2.3586004 1.8767856 1.4565834 3.3803144 2.9373112 0.22866736 3.1801586 -2.764776 0.30151242 -1.5599581 -1.8837783 1.0729535 -0.53383535 -0.35137206 0.6915832 -4.9743423 1.7807103 0.9719883 0.79013455 0.0482402 0.6475675 1.5317118 -0.5180837 0.011326514 -1.0635338 -2.1010613 -2.3496084 -3.4795225 3.071241 2.9112072 3.9027495 0.9732876 -1.1546459 -0.6958759 1.8622551 0.32064477 -1.2540687 -4.0339622 1.5353122 2.2374864 0.44845325 -0.43995854 -0.9019225 -2.8087564 1.6102742 -0.46474704 0.57994986 5.038836 -3.0249894 -1.4082396 2.0063548 -3.0120063 1.3311926 -2.2782192 2.160942 0.77979064 -0.9287498 -1.6687446 -1.3709804 0.45230734 1.3300257 -6.0938454 0.6564508 1.1115104 -1.2360947 -0.4265039 1.48034 0.88447666 0.7337065 -0.75908935 5.0553923 1.9597275 -0.31380203 -2.6457696 -3.7026787 1.4854412 -0.4076958 4.1972218 -0.8621067 0.05307056 1.2040063 2.3598993 -1.7833503 -0.56401134 3.3147855 0.36993155 -0.016564697 3.9737177 -2.6006854 1.3099829 1.8345366 -1.8190627 0.73510444 0.35776263 0.03836502 6.3004475 0.02364114 -3.5811791 3.738922 0.5013591 -0.5915175 3.2366657 -2.766886 1.368299 -2.2507062 -0.9721583 0.6517718 0.58339894 -0.93345773 0.2970137 -0.62456465 -0.91949964 0.31534374 -3.0157444 2.7882543 0.31261647 -3.1593628 3.1731484 0.880995 -3.2791371 -0.30849528 2.070284 0.6721278 2.4669986 -0.10289369 0.44158357 1.1497989 4.4255095 3.1491885 0.54992384 -0.8874952 -0.24482529 3.9364657 -1.8472636 0.511843 0.5271775 3.1289697 -0.9775419 0.9594866 1.3896235 0.77773017 3.319594 3.8832393 3.0259798 0.8338113 -0.7380717 -1.9385428 3.2090209 0.32579938 0.18491629 -1.150805 -1.65404 -5.9255795 4.464571 4.504528 0.7077288 2.0925846 -0.7873281 -0.12920724 1.7741565 3.3904939 -2.8122346 1.4221814 -0.59503204 1.1948009 3.3809779 0.71654785 -0.4819005 -0.32875296 -1.7999845 0.7485992 -1.1702291 -1.3573802 -2.4414597 1.3403513 -1.8531594 -2.896561 0.7255113 1.221784 1.0941796 0.86230135 1.3714749 5.159449 0.029259823 1.7257612 -0.09630043 0.32685784 1.8224545 1.1995269 -2.0835366 -0.37123263 1.4316292 -2.625471 -1.5126972 0.18056859 -1.9798762 0.30600768 4.934568 -2.055249 -2.6599813 -1.4877775 0.012681752 1.6483569 3.3561268 0.75206727 -2.32108 0.07563915 0.87497884 -2.282982 0.044719145 -1.3058809 1.3402661 -1.1660966 0.21504918 1.0486705 0.15256858 -2.939309 1.3498309 1.4537817 1.6793609 2.796816 0.25349003 -1.3008133 1.509548 5.567474 4.548569 -1.1507217 1.4197162 -0.8415862 2.4523218 -3.2031603 -2.0592566 -1.8004134 -1.8048222 3.5112417 6.3311324 -3.4166508 2.6443655 0.37002987 4.0292335 2.2085536 5.7506967 -2.8285792 3.5924275 -1.7510213 0.680889 -1.5938365 -0.83682424 0.99888355 3.622004 0.2931847	Tetrathionate(1-) is a tetrathionate ion. It is a conjugate base of a tetrathionic acid. It is a conjugate acid of a tetrathionate(2-).
441386	-3.024532 7.212535 -6.030801 -6.1063266 1.1351047 -11.347532 -11.323122 5.2899985 -4.525134 1.5504794 10.82134 -11.778286 -2.8975961 12.025678 5.1938763 -4.8690734 3.6861494 -0.292282 -14.136099 9.804217 -13.994552 -0.7072522 -4.919532 -10.244566 -1.6619486 -4.0343275 0.24920322 12.038514 -8.919781 -5.4377513 -0.70292485 -1.2505602 1.6714575 11.99541 2.8371217 8.2253275 2.221416 6.6885195 -1.356142 -2.5065126 -2.8007216 1.4349476 1.5193614 -1.2186809 -4.8824654 -2.180367 12.909635 -8.334815 -1.1208432 7.8177195 8.295526 1.5727285 6.288486 3.745819 -3.9383512 1.5467095 -4.6912475 -1.2918154 -9.500241 -3.987063 4.060841 -0.702266 1.0502489 4.3173447 -8.777395 3.954196 0.46333113 3.8014162 0.28708738 3.6714852 1.6265798 1.6598505 -5.613693 -2.1955562 -5.665887 -2.671478 -7.4884458 12.835597 13.567692 16.103197 -0.27415988 -6.621946 -0.57684994 7.86979 0.54743373 -7.004133 -2.1799896 0.7579761 14.739014 -5.519891 -5.978961 -7.7307663 -5.9587746 4.11201 -2.28579 7.0652823 1.4504243 -2.8360538 -8.458227 5.724352 -6.732963 -6.274943 -10.497524 -0.4195633 4.170503 -0.24916549 -2.345244 -7.467124 -1.564889 6.5121083 -11.246969 -4.8849277 -3.497757 -3.5789068 11.088608 -6.590154 3.806475 6.579308 1.3265771 14.220291 4.6009407 -3.1110752 -9.202392 -3.8871481 11.880182 -8.276698 17.033947 6.879313 0.2979838 5.6608353 9.430747 -2.4531076 -14.543991 10.516195 10.405923 1.608773 1.4110909 -7.184667 6.025366 10.0190325 -5.9430737 -4.2300673 1.0217503 4.982785 14.067059 -6.4831505 -8.266907 9.016542 -8.297821 0.24126802 10.639344 -6.192674 -9.449758 -0.052848235 -2.2833095 -3.6585667 4.757442 -1.081952 4.711347 -8.850668 -3.4670682 -3.0704288 -14.35087 -2.474598 4.69072 -10.5826 14.44591 6.2496614 -6.5070157 -5.938587 -0.5955015 -2.5557663 10.233585 -2.8865128 3.8556707 -2.401082 5.9188104 6.4090605 -7.7633295 -1.4496406 9.248906 3.8851483 -3.8362105 2.3451648 7.974498 1.4545784 -5.1288233 7.085478 -1.0162008 3.4954245 15.313262 -0.397215 3.8835268 -1.8028712 -6.0966034 -5.5303335 4.5471587 -1.5826204 -0.5528587 -1.7661605 3.7213712 -12.893936 5.9810905 7.177901 -0.17961884 9.375096 3.227795 -1.117105 8.088529 9.843843 -2.9375741 7.0983357 0.6119084 6.846895 10.003133 3.350719 0.7475291 -0.0014572889 -9.385221 -0.12748104 2.8304226 -12.9040785 -13.272562 -6.873379 -8.714558 -2.551692 7.361921 -3.7968864 3.1351488 -0.80156195 -2.586965 12.18461 0.63520736 -3.1703753 0.9051765 3.3162284 -0.009861171 2.9050417 0.8274082 -0.3885865 2.7138205 -8.708555 -7.0366764 -1.25425 -4.841953 -1.7796061 9.230656 0.43287045 -8.651496 1.7804737 7.281884 8.258994 12.437721 -0.6039338 -12.13053 0.5339633 6.4264894 -7.1257296 2.944798 -8.397318 -0.3624633 -4.12214 -5.8754296 9.095859 -9.138872 -1.5042714 -3.6778235 3.3550484 3.3856175 8.018259 3.0390873 -4.5825214 1.9088782 12.847525 18.412436 -9.7648735 2.7090926 2.2081115 -0.5086169 -3.9172082 -14.831448 -6.8704724 -6.7623925 11.919835 11.021163 -7.0046935 5.734121 -1.4698296 8.235319 -3.4283762 9.029003 -4.55107 13.657302 -9.24733 -0.17029312 -9.544698 -2.3920422 2.3009682 2.5290365 3.9319496	Delavirdine mesylate is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a delavirdine.
6444828	3.281433 4.251538 1.1871727 -4.4512353 -0.2625323 -2.8691752 -3.5952187 3.8335905 -6.5221386 5.621827 7.294983 -4.8492804 3.8483617 0.69749045 0.4393279 -3.9974184 3.0429986 5.302984 -8.766872 0.1659396 -1.7953953 -2.3631485 -0.14800033 -7.829536 -3.5021522 3.9623106 2.0585508 8.72894 -4.0132113 -4.7870092 0.038714625 -3.0701852 -1.8755867 4.0347304 9.2058325 5.8801236 -1.3531929 7.2689905 -0.5014833 3.8010244 1.0190793 -7.063201 -0.48922196 -1.0900829 -5.927636 3.3917835 -0.46450943 1.1040047 -1.3153512 2.0860803 5.091451 3.4606724 4.8284554 3.4456055 0.8306309 -4.9846067 -1.7550632 -0.779344 1.2706151 -3.1019874 -0.2868083 -5.9178743 -0.8990833 8.762716 3.664056 1.3379045 0.39393312 -0.8011581 4.3262515 -5.6654544 2.6465545 -1.9750636 -3.8083644 2.752971 -1.2526135 1.6851149 -1.8182402 5.482726 2.4441464 2.0910625 -4.250732 0.49577725 1.4356508 7.1437693 0.38425526 -0.3241173 -0.27499488 -0.49980393 7.9348884 -4.9440875 2.5978816 4.7138386 6.1847973 -1.7866946 -0.9496383 -0.9637023 -0.14966086 -0.039624862 3.1054468 3.5305932 3.2900298 2.2972395 -4.0132504 -0.5223205 -5.616595 4.9616785 0.44511563 0.9061204 3.907867 4.6772923 -4.0669117 2.2584968 -8.056869 -3.1318593 -0.9859752 0.11064622 -3.5351913 4.782665 4.573819 7.772517 9.548956 1.4193022 1.2623162 0.38931873 4.5079336 -13.29293 5.7882404 7.9432406 -1.5248338 5.7253466 8.079709 -5.1908174 -3.2276149 2.5606203 4.91442 -3.6980505 2.9588318 0.85939306 9.087929 2.5067513 -3.5788512 0.97308445 1.4557672 3.4369411 6.199843 -10.765423 -3.6323607 7.046583 -6.7638083 -1.2687958 -0.37188482 -1.1140187 -6.55127 2.267867 -1.1533042 0.48109424 1.1557119 5.9888396 10.771604 -1.190864 -8.112179 5.0161633 -1.821945 -4.482622 6.867533 0.91004324 1.5070633 8.427786 -3.0929472 4.167342 1.7221092 7.200947 -1.4328141 2.0939777 -2.2246482 1.1161985 9.00453 1.9842182 -6.6691732 -6.297617 1.3264552 1.5369073 -3.6925712 -0.2717179 4.7747793 2.8017795 -2.865423 -0.66621757 2.6553576 4.591164 0.97156227 9.571965 -0.2734228 -1.5022835 1.8926034 3.4105432 3.472175 3.403022 4.8192263 2.5613654 -1.9026679 0.58037716 1.9626456 0.2605964 1.3107969 -4.110081 0.6911433 -1.7930968 1.9138536 -1.1814454 -3.3477526 1.9464707 5.4059396 -7.494401 2.0667648 -4.0835576 -0.8524445 -3.3337777 5.4179287 -3.3936758 -2.921724 7.0431743 -4.199259 3.1818745 -11.490013 3.4234495 -4.8664064 -1.2549782 -3.566494 4.433486 1.3234954 1.144757 -0.9963915 -2.657642 1.199548 -0.67630714 5.9096065 -2.9754581 -3.7133877 -3.7244291 -3.2928178 -1.7530769 2.1953382 -2.4032447 0.117766395 4.8090253 -0.40386158 -0.1636235 -3.330736 8.131951 4.762885 -0.35488826 0.34273446 2.0540738 2.157388 -4.052321 6.254531 -3.7446957 -5.628241 -3.4953046 2.141142 -4.364868 -2.78114 -3.6106524 2.2089195 1.7392049 4.2770452 -3.5094619 6.3507447 -0.8784406 -4.027708 -3.5702493 -0.14476532 1.3593845 -1.416797 8.538384 -1.1238291 0.45667863 6.0815506 -3.945898 -6.213617 2.5494032 -4.026211 -0.114911824 6.05664 4.2973123 1.3050666 -1.9200923 5.643931 6.8923573 4.259743 2.0002549 2.8163998 0.09402282 2.083186 -1.2397797 2.7278128 1.4591556 1.986122 2.3858995	(10Z,12E)-hexadecadienal is a polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer).
86290025	1.7722919 3.2177975 0.74913573 -3.2494972 0.21960837 -4.4585333 -3.7148957 2.2140992 -4.057486 4.9122453 8.271495 -4.686453 1.3153728 1.704428 2.449287 -4.1197066 1.0647851 3.1372325 -8.783093 1.8248869 -3.1802022 -1.7779349 0.25277585 -6.589089 -2.7509975 1.8256134 0.35415348 7.652159 -5.446207 -3.1737678 -0.9994836 -3.6719322 -2.6168373 4.244803 7.3432097 4.6819935 -1.9575564 7.6711063 -1.6307158 1.2727162 0.9629922 -5.3465333 -0.06521737 0.17518547 -5.808005 1.710481 1.8125772 -0.14529333 -2.313531 4.49217 5.1536937 3.0875742 6.1353436 4.528084 0.31357762 -2.8872974 -2.5143752 0.37032807 -0.620829 -3.7076056 0.8420609 -5.3569794 -1.1873081 6.372638 0.9098194 1.107737 1.3639755 -1.2735567 3.4389727 -4.1344714 2.7485068 -2.8902 -2.2901647 1.2227006 -1.9158592 0.70649064 -3.8182626 7.152899 4.066883 2.8133574 -1.9159333 -0.47082484 0.4774813 5.8320265 0.27473766 -0.7030069 -1.9192547 1.3147486 8.2539425 -4.213939 1.4881359 2.5484931 2.8224156 -1.286226 -1.5181748 -0.47054663 3.2072134 -1.2222424 1.996814 4.0021396 0.5573234 2.2802901 -4.610511 0.6645138 -4.47221 3.6570725 -0.20800304 -1.7132294 3.2658336 4.8020205 -7.085311 1.6680557 -5.3924522 -3.0832076 0.9017924 2.1672533 -3.2114425 4.160284 3.1357012 8.12404 10.054312 0.53928214 -0.6167617 -1.9106334 5.749632 -11.657311 7.0702896 6.3682947 -1.982335 6.598554 6.7839866 -5.922586 -2.3960538 3.2702756 4.274355 -1.8647515 5.0271406 -0.5713086 7.020562 3.3070703 -4.146569 0.73265785 0.48680022 1.3970615 7.7978153 -8.030765 -3.302885 7.506874 -4.638705 -0.90523416 0.9685817 -1.9845222 -3.4353542 -0.36123908 -1.2455877 2.1137366 1.045861 4.359435 8.73502 -0.84782106 -6.6612535 2.8048246 -3.4334648 -1.4107044 6.122702 -0.48007408 2.2614524 5.6655264 -4.3186545 3.454764 4.054926 6.0733023 0.68984216 1.1602309 -1.0872065 1.3543515 9.261736 4.210247 -4.215381 -4.856638 -0.5731845 5.007436 -3.1991148 -0.02482082 4.363696 3.1557567 -1.3656384 -0.120804414 3.213145 4.4224973 1.7172775 8.824484 1.0018972 0.86155283 0.4380186 0.88280857 4.31402 3.0618665 2.685207 1.4230081 -2.7586474 -2.0746658 3.826166 2.600448 2.806312 -1.8748575 -0.56308347 -1.9295328 1.3757122 1.2479637 -5.1018944 0.29725784 2.3541596 -5.674639 1.9788455 -1.8384864 0.35625046 -4.290041 2.3868074 -2.634467 -3.686099 5.101658 -5.112958 2.8584712 -9.353559 0.6991848 -4.0057807 -0.11932346 -1.530913 3.4356964 2.146097 3.394995 -0.25475666 -2.013109 1.3123124 -0.0029687695 7.346288 -1.5473653 -6.068588 -3.4625995 -0.5610039 -1.7614832 1.7370586 -1.7581285 -0.028213948 3.7346878 2.205573 -1.4010041 -2.995926 6.355551 3.6612484 1.2576877 1.0508496 1.2368321 0.642247 -3.0509102 4.867381 -3.7445638 -4.321783 -3.687507 3.224973 -3.32166 -1.2316512 -2.2630565 2.8711698 -0.6516294 2.4230561 -0.90712094 4.3475947 0.31457007 -2.3603013 -3.1062944 0.32227433 3.8264852 1.9550842 7.138097 0.068357244 -0.8979895 6.603266 -3.5347662 -5.08917 1.4765077 -3.8849964 1.9643805 7.8331795 1.9697914 2.9188993 -3.3443875 6.252718 5.4543943 5.617921 0.18357834 4.831355 -1.5312959 3.2216125 -2.0452015 0.7660061 0.9648061 2.3639345 2.2081578	(3Z,6Z)-dodeca-3,6-dien-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z)-dodeca-3,6-dien-1-yl hydrogen sulfate.
86583443	6.045859 21.140003 4.2455635 -7.766624 6.0952535 -23.896746 -3.5007877 16.993698 4.473533 14.919646 15.011127 -14.293102 -0.19684643 9.152745 5.367705 -8.461546 9.426606 -0.09111139 -34.009197 14.334693 -20.453922 -17.330957 -20.092552 -18.748655 -17.1982 7.6506324 4.5412045 19.667341 -8.498552 -14.433511 -0.17533886 -0.75312275 3.4193995 17.15137 20.944948 8.237237 2.9178166 22.363745 -0.5295881 4.3232555 -12.595246 -1.7132599 -4.5969667 -7.598958 -20.68842 -0.73419 6.3848076 0.689395 -3.2004719 11.563767 21.346956 -0.3504026 13.909032 12.799061 18.941639 -5.758781 2.2823334 0.36022136 -7.5899734 -13.423259 4.3406963 -13.881783 10.713023 20.535633 -3.5805805 -0.88747585 5.391761 0.749637 7.443419 3.1537762 1.3915431 7.643661 -21.31196 10.871836 -1.0047817 2.9244223 -18.94512 11.215098 6.613012 7.393666 -10.163829 -9.629439 -0.49852183 10.864348 2.4302747 -2.4313939 12.192954 7.0766306 18.657444 -11.739366 -4.7876015 0.98587805 9.265966 4.284024 -5.812534 -1.910916 14.685589 -3.6819096 7.1198597 4.8732805 11.730612 9.835311 -13.400744 -2.0942554 -3.7964623 -0.88750064 2.1297975 -0.1813705 9.085048 23.159588 -18.159546 -3.1055908 -14.382519 -2.802865 12.130739 -3.5012197 -4.2030864 1.8284129 14.477752 15.929559 19.090847 -0.023286017 -26.166286 -0.74359584 11.919113 -24.528008 28.559658 15.832695 -4.3238015 21.05582 14.729192 -2.1191616 -18.977322 19.819813 28.232069 -1.0316703 8.567695 0.8030887 30.294973 16.406864 -3.5337696 -5.1244655 5.403669 17.90129 29.645388 -26.043577 -8.541354 28.827646 -27.413773 4.9654436 16.168356 0.19066131 -25.752033 5.833401 -7.717329 6.4104047 20.213982 24.342703 28.182144 -12.353726 -16.36479 2.3442674 -23.35957 -11.347046 9.652616 -10.026235 30.601112 14.036238 -15.821734 -0.2367397 7.282064 12.5344715 11.323856 -7.5847554 1.1783241 -6.66097 28.101152 9.517806 -4.6209707 -5.6032023 2.5090642 -2.566726 -6.770275 -1.293229 18.603298 2.5501072 -3.842935 -5.019701 3.9463186 0.06463747 17.317476 14.49943 2.5041993 -5.521447 -5.35533 9.008644 3.8266048 -1.7377979 -0.33748522 -1.2965207 -10.275998 -10.78353 14.111662 16.553425 2.214555 0.33003542 2.485611 -4.428815 11.687056 13.137299 3.4227042 5.8829765 1.2344803 0.45739347 2.0040417 10.777683 -7.278979 7.0148277 15.497556 -2.1808364 -4.250844 -5.630778 -9.106954 10.420015 -21.680853 -8.740034 -7.2593355 2.0610738 -0.20877336 -0.26647425 -0.6460436 11.732787 -7.003946 -7.0190563 -0.31540036 2.1935039 20.716171 -3.8246417 -4.6369753 -5.679911 5.9457192 -0.56293535 0.16969201 -6.6219163 12.144612 -1.2078756 1.744358 -10.209255 -4.7299585 1.2364312 15.462502 8.087949 5.152625 0.9108254 -1.1476321 7.1580954 6.603927 -23.417824 -7.2545314 -4.202684 -3.0261621 -10.532592 -5.3730464 -4.7578053 6.27201 -3.8420465 9.810453 1.1842073 10.684243 -6.925839 -2.9534297 5.131759 13.177983 -1.4924439 21.295351 8.201484 -4.0181904 -12.30985 1.9289167 -0.028921932 -1.6854137 -6.7592125 -9.692557 -0.03138157 13.8835535 -10.009734 -0.68203396 -7.56126 11.28553 -3.3610585 15.90092 -3.883952 17.008556 -4.3614774 3.5656087 -17.819538 -0.2523805 8.295143 7.3865695 9.12042	9-decenoyl-CoA is a monounsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9-decenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a dec-9-enoic acid. It is a conjugate acid of a 9-decenoyl-CoA(4-).
136662823	-3.3787463 8.713784 -3.2286277 -2.027359 -3.7256427 -7.0199285 -4.3157654 2.7696002 -1.94208 1.6711608 4.3876343 -9.206897 1.3261057 7.084866 1.7111148 -1.1710025 1.7569687 0.5848335 -14.031679 4.728777 -6.7736964 -7.0294566 -1.440433 -6.4592624 -2.9080765 1.4334334 -0.9936165 4.9784913 -3.1956086 -8.922033 -1.481251 -5.060653 2.0804453 7.16172 4.7239 5.066698 -1.8374046 3.460883 -2.632933 1.1053748 -2.5496378 0.32514778 1.1596779 -5.541861 -5.40853 -1.1399659 3.9769962 3.1012592 -3.4103034 5.3090014 8.022839 0.13256434 3.0018435 4.864809 -0.31768215 -0.07175675 -0.6346427 -2.4356248 -3.2170892 -1.6039928 -0.8020935 -3.5424006 2.3187551 5.4839387 -3.3911824 0.9228037 3.2208326 3.8851416 -3.5997348 1.6719956 0.28801537 5.413379 -3.7054975 -0.90565664 -2.4340835 -3.2281265 -4.1163187 6.961334 5.8196597 8.727025 -0.3198309 -6.356538 1.9713495 5.2735095 0.5005227 -3.9093604 5.200999 1.0018754 10.00857 -2.7152348 -1.15487 -5.2783256 -1.3080158 0.8352888 1.033596 5.9736605 1.4235259 0.19522822 -6.7954373 0.0077435076 0.73061097 -2.5729725 -7.562318 -4.567584 7.328503 -2.5762799 1.3850694 0.33458182 -1.3926395 3.2630053 -3.9864485 -4.8749523 -5.943959 -2.3016298 7.667004 -2.4034379 1.3095533 -1.5664847 3.3459568 7.1114945 1.9324286 0.54428345 -12.371423 -2.4460728 7.073229 -6.509007 7.3723636 8.826414 0.6771246 4.15986 6.523794 0.004936412 -7.4103074 2.301338 10.887856 0.03387256 -0.4300255 -2.7084382 9.064671 4.5241528 -3.0388281 -0.84816647 0.10727479 5.7863445 12.395118 -5.7783647 -3.9742734 6.1885552 -5.3318486 1.071407 6.191026 -1.1169384 -15.682499 2.1986694 -0.6495223 0.31176206 8.55468 4.3134866 3.757153 -7.2402472 -2.1543903 -0.20666522 -6.2231393 -1.6055 5.136291 -3.120216 14.188908 2.2261004 -4.138915 -1.4980631 -1.3495544 4.5521646 6.3137026 -3.9126294 -0.05100952 -2.2596436 8.731827 5.3170676 -4.7589107 -1.5353136 0.8979355 -3.0577059 -8.047341 -0.79935265 5.169585 -1.5938436 -4.337873 4.353453 3.7368178 1.6061516 9.138149 5.103534 0.23715307 -3.162463 -2.3816588 2.1965775 6.671851 0.5370512 -0.45031834 -2.0485334 -0.9808778 -6.5708513 4.7264705 4.83325 3.9694853 0.18094021 -0.07174656 -4.6457243 5.1268835 2.1245036 3.907491 5.7942295 3.5220065 0.35454103 4.814726 2.6941822 -4.0134015 3.95582 2.4482126 -2.4238183 2.931738 -9.614869 -2.6199465 -0.13989453 -11.364778 -1.8008242 1.7987449 -2.1457036 -2.6051378 -0.52676606 1.7723641 7.6471834 1.545098 -0.91824335 0.13616951 -2.9732552 1.3313787 1.9349742 -0.8761676 -3.6636815 1.3062357 -6.9913435 -2.723854 0.13028996 3.4113557 -3.4677927 1.2963253 -0.7716695 -3.6329584 3.2839222 7.3482556 5.0285234 0.89930755 4.1706996 -1.9500083 0.37976956 4.078182 -6.2884717 -1.3244414 -3.0941522 0.660141 -4.811386 -6.993411 1.8290899 -4.854001 -1.4736866 1.8630742 0.963586 5.3805213 -0.19291891 2.7082758 -0.7417986 -4.8440285 6.4559226 10.211904 1.0819966 2.650327 2.5794861 1.4236635 -2.2675745 -6.1771894 -6.378625 -3.6403022 5.6673946 11.115017 -4.522597 -2.4387891 3.4974086 8.369415 2.2772658 2.6319487 -1.9519451 11.460258 -6.005292 1.7594782 -7.4410505 2.1997893 -1.1895324 2.9443934 4.6370792	5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil is a member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. It is a pyrimidone, a member of phenols and a primary amino compound. It derives from a ribitol. It is a conjugate base of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+).
124093	-1.2180835 7.214155 -5.80825 -1.3240244 -1.1495274 -8.147641 -9.796678 2.5241437 0.30685285 0.7570603 5.706938 -10.057712 -3.2591598 14.9681 1.5377214 1.3653588 7.611102 0.87383866 -12.988386 9.272357 -9.550637 -3.1013198 -2.4314597 -8.49749 -2.4278643 0.44801164 -1.0887051 10.462227 -2.3401911 -3.4899755 0.89044136 0.77191204 5.296714 6.506668 2.9978504 3.4233236 4.1007876 2.3985395 -2.21385 -1.3022461 -2.628673 4.102028 0.9831817 -5.9183116 -1.2311572 -4.8416057 7.436442 -4.8801675 1.867158 2.777565 7.3687887 -0.28462952 3.9194725 4.262457 -1.145421 0.6888623 -3.281933 -4.5142426 -5.6516843 -2.2523844 -0.5228978 -1.5463897 -1.4579221 4.2873144 -3.0893457 1.1932669 1.616351 4.3620267 0.7195516 4.175471 0.5165951 4.135563 -3.8075056 -1.7609979 -2.631011 -5.0325694 -6.299258 10.4329815 13.094081 9.450595 0.75124943 -5.708112 1.5091745 4.101852 1.6371826 -5.193925 2.600364 -0.37852252 14.484697 -6.225819 -4.1624336 -9.105437 -0.9990139 0.37470192 -1.3209486 3.7215862 1.4606018 -2.2905033 -6.0026064 2.2685833 0.68857574 -8.056573 -9.162034 -2.0158677 7.1307225 1.8299167 -0.75948256 -2.9552925 -2.0248113 6.554706 -3.6554492 -2.4285836 -2.1676426 -2.0062175 8.911034 -7.576959 1.1756485 2.464731 5.513115 7.990181 4.779095 -2.374582 -8.919401 -1.7665545 9.630655 -8.265962 12.680904 8.275988 -3.1656892 4.646178 8.242391 0.71579397 -14.441204 5.839235 15.569108 4.9927473 1.4962685 -3.6288104 4.4771934 9.225284 -3.2142038 -1.8740935 0.069847755 7.7340345 11.20225 -9.153134 -4.315296 6.129993 -7.6432595 2.0429614 6.7453675 -4.8635645 -14.5821085 3.3312354 -2.572373 -1.654202 9.644761 3.4163878 2.1997786 -9.306319 -4.085167 -1.41484 -8.925142 -3.008916 3.6743298 -8.30385 14.656567 3.757203 -4.0373626 -4.136383 -2.0470884 -1.1210747 10.906714 -3.0168443 3.1028755 -4.233839 4.6489577 3.7620733 -3.2557664 3.7372987 7.367574 0.34986737 -6.0643616 -3.969408 8.015916 -3.3281715 -7.267911 3.8239715 2.001348 1.957337 10.861727 -0.37723696 1.456747 -3.8643208 -5.932369 -1.847794 2.794912 -2.6545782 -2.029734 1.4588258 4.2088485 -7.9102306 1.596126 3.692517 1.4112924 4.692288 0.05558595 -4.6725683 6.423207 3.954904 -1.3473355 7.730352 2.011562 4.1069193 8.574835 5.2506537 -1.581095 2.6886861 -4.9758797 -3.8079565 4.441186 -12.576368 -8.843232 -4.7509613 -8.7284 -3.662946 4.676902 -3.872832 2.3380828 -2.529771 2.454431 11.313739 3.4032078 -3.1070924 -2.0644941 1.0656515 -0.36237568 3.6746924 0.52666414 -1.0814232 0.050494306 -10.937097 -7.6421003 3.2145495 -0.406314 -4.555802 7.1165094 2.9969068 -6.8287773 -0.46495438 5.2582707 8.590911 7.432572 1.2585166 -7.699475 1.8774358 7.0260353 -10.178901 3.8233304 -6.4140925 -3.8127036 -2.3528783 -7.653642 3.9884522 -11.429408 -2.688002 -0.4674933 -0.5212774 2.1985164 3.8310776 5.2722 -2.9228785 0.21489376 10.54305 15.426599 -5.3054457 3.2435787 1.7961206 -3.3622038 -3.9788406 -11.844932 -7.7767725 -6.71978 8.028709 4.171421 -7.2596445 -1.0042336 -2.7717938 6.077687 1.0838534 1.7941947 -1.8539722 13.121728 -6.108852 1.6976433 -9.603394 1.2592093 0.84292346 1.5906779 7.5187116	Garenoxacin is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.
31229	-0.77428496 2.5637872 -0.2985827 -1.7887512 -0.5607202 -3.990148 -3.0032377 0.90224093 -1.8252587 1.168507 2.5699134 -1.1398029 0.6236382 1.9572306 1.875231 -1.4348817 0.50644296 -0.52031577 -3.9649777 1.5300593 -1.1947155 -0.95850927 -0.25973415 -2.4798484 -0.45085818 -1.9056622 -0.5140871 3.2512102 -0.42263946 -2.6148934 -0.8028403 -0.8843024 0.48726 0.86464155 -0.046934854 1.9038122 1.1335326 1.4928216 0.6834195 -0.10379397 -1.505145 3.0709033 1.2688015 -2.364058 -1.2740887 -1.6363846 2.8140955 -1.1158954 0.06310696 1.385328 4.11852 -0.24630114 1.3092036 1.1643147 -0.47883 -0.7657946 -1.1890297 -2.4432676 -2.6932356 -0.012059867 -0.13485172 0.39433178 -0.1832616 1.2926947 -1.1012443 2.105298 -0.20871446 -1.5750935 -0.21960317 1.3323752 0.23849341 2.5830936 -2.178656 1.2164721 -1.0927849 -0.81589234 -3.123332 2.350966 1.4828982 2.6631982 0.28174606 -1.454034 0.21848403 0.3502687 -0.8635599 -1.5540147 1.1688 -1.6850532 3.5197554 -0.19252338 -0.9142716 -2.9728007 0.07388267 1.5435779 0.26141232 0.05628544 0.8128686 -0.108470656 -2.3107426 -1.0639834 -0.76779425 -1.5647233 -1.970712 -1.3648396 0.20554791 1.028832 -0.4584295 -3.565316 0.9126051 1.0237787 -0.42483076 -2.9562304 -2.760639 -0.966754 2.514157 -1.6011983 1.9413503 1.7333912 0.13013391 1.9332972 -0.2672153 -0.26784813 -0.75802565 -0.7579042 3.3963072 -4.252669 2.1547341 2.941987 0.6384151 0.6882479 2.616142 0.332282 -4.065733 1.5124338 2.5737138 2.0906374 -1.5756301 -1.9200945 1.0500782 2.3964972 -1.4884537 -0.081026316 -1.2259133 1.7681603 5.4136314 -4.425128 -0.088618405 0.29831418 -2.2740753 0.94514215 3.7556317 -2.447666 -5.7059655 1.0657134 0.41837093 0.24736322 1.1708947 -0.39783973 1.9643292 -3.8355677 -2.1590521 -0.0062518087 -1.5387754 -1.9571538 1.5657732 -1.0226269 5.090759 3.0575883 -2.928334 -1.0436653 0.7068013 0.6335789 2.4852815 1.1507828 1.4504337 -2.541993 2.653891 1.2613974 -3.6305444 -1.349493 3.4001267 0.50711966 -3.4650567 0.09696981 0.8964372 0.57768077 -4.2327833 1.6748192 -1.7567452 0.07125649 3.1539783 -0.42325202 0.66233826 -1.4096332 -1.6563104 -1.567673 2.9039671 0.6555979 -0.4713483 0.3366 -0.47000796 -3.9205644 0.7912501 2.0068235 0.14456072 -0.1002697 0.76690483 0.06492901 2.7910178 1.9970896 -0.70425856 2.2968001 0.2788561 0.05080743 2.4156868 1.1245869 -1.941079 0.94964474 0.6693616 -0.66068214 1.0436409 -2.4031408 -3.2216284 -1.1739572 -3.200604 0.73635215 2.8587036 0.17267607 0.13888672 -0.49468276 1.4581869 4.266926 0.71314806 -1.1228212 -1.0153162 0.53641045 -1.3216435 -0.534601 -0.61351347 -0.9316218 -0.031442426 -0.32508007 -0.76427263 -0.06390755 -1.0270157 -1.5647295 1.5413584 0.08610535 -2.3652298 1.1001115 0.101693526 2.7572212 1.4274659 -1.1018193 -1.8973724 0.11284059 1.0066665 -1.5069385 0.3423842 -1.9524738 -0.6638455 -1.1676652 -2.5001688 0.40675083 -3.1778944 -0.29476368 -2.1867986 0.99288535 0.55207115 1.5474306 0.7427757 -1.7579681 1.2202463 4.5002418 4.025185 -2.3301191 0.8816575 1.6300367 0.18422908 -0.3763571 -3.905179 -3.3043182 -2.643516 2.4851282 1.2825993 -1.0424244 3.189131 -1.0128729 2.248774 0.2083098 2.2362094 1.2880669 3.0828135 -1.3969017 1.0389726 -2.7932558 0.030981302 0.16821161 0.48411983 2.1818197	Phenyl acetate is an acetate ester obtained by the formal condensation of phenol with acetic acid. It is a member of phenyl acetates and a member of benzenes. It derives from a phenol.
70698395	7.377705 6.129788 -2.4312384 -4.612514 -5.2871056 -7.055191 -6.3330894 1.1611685 -0.12837929 9.502137 6.7283845 -9.754486 -1.1666702 10.551488 1.1637776 -0.41848248 7.378995 -2.127853 -6.7345448 5.5711665 -10.710294 -9.939676 -10.701147 -4.310354 -9.669733 4.4192996 2.0592206 17.678738 -2.4980228 -7.717712 0.6634036 -0.6449727 -2.4300542 7.921956 12.320504 0.67047465 -2.310504 4.3676047 -7.582728 4.158791 -5.40576 -0.24835509 13.797236 0.08706736 -4.947484 -3.9399261 3.7357833 -1.0426521 -3.1347177 5.4482603 8.243933 -4.0521746 5.879712 1.32681 2.6509647 5.1196 2.7018692 5.0166154 -0.7346908 -0.8561179 4.633021 -9.23407 -3.003891 12.081143 -3.3331401 -1.582393 3.5222425 3.9065459 3.1986554 -3.2767787 -4.246067 3.9905596 -6.6172366 -2.3373096 2.5943236 -5.5801244 -2.783262 11.03422 4.3606124 5.284801 -4.389993 -1.9965744 -0.74600154 8.489557 3.8227146 -7.812483 3.4703913 -3.90761 14.958985 -5.2602425 3.505536 -1.2066634 -3.6209197 1.9467329 -3.7298584 6.4026155 -1.8687357 1.8209223 -6.0100503 -0.9598776 0.4178366 -8.569871 -8.88995 0.121608 4.0660834 4.468287 -8.618344 -7.6299405 -4.939508 8.8874035 -9.135911 1.6188102 1.1931771 0.59666765 6.2322273 -5.4678283 0.013238728 -1.2458974 7.8153815 10.208442 6.050077 3.3006964 -4.862777 -1.967426 7.3784075 -11.766199 11.926275 6.6723113 -4.4181805 6.223526 8.165079 0.46030954 -10.275498 1.3857095 8.825352 2.3628223 4.939236 4.36536 10.125349 5.762934 -6.58502 0.85084033 0.96468014 7.730405 1.7007632 -6.9180975 -5.745799 5.4613338 -4.595374 0.10676214 -4.6132236 -3.5932286 -8.915181 3.5090294 5.275481 -4.3611894 6.0094123 4.877187 6.623421 -2.6626468 -7.723467 2.9649584 -6.229569 -6.989959 -10.660694 -4.2650585 7.7593956 2.8247118 -5.3088446 -2.448102 -1.7334058 5.228464 0.06425241 2.2199278 -2.9004393 -4.792968 0.13217734 9.909077 -4.244273 -2.059205 0.38711962 6.1859136 -6.907847 -0.42350355 6.6616817 0.8413371 -3.5708566 1.4726441 3.8538451 6.2810416 7.8492885 9.396066 4.4687095 -7.398783 -0.33805954 2.0171938 7.0680614 1.4603362 2.4318287 3.450542 1.5220332 -0.21204862 7.6581774 9.833188 3.6909275 4.196302 5.280155 -1.5412872 3.3187344 6.0765204 0.28268018 -2.9601867 -6.1377892 -6.241587 2.26179 2.66426 -0.6764991 -4.1796865 -0.24246451 0.44709617 5.3085537 -5.4152403 -5.511196 0.52444416 -3.4533432 -8.381527 -3.87862 1.1849774 -2.8307433 7.436231 -0.19648895 -0.36584723 3.883309 -2.6661878 5.2596827 2.9013572 5.526921 0.33849043 1.1062695 -8.072005 -6.132942 -2.33869 -4.3943887 0.94441795 -4.6407037 -0.22323744 -0.7093703 5.34785 -4.2781367 -5.2554445 4.9059577 2.3718407 -1.2833823 3.125993 -1.7068617 7.1139545 6.9901223 -5.417064 1.175939 1.383923 -4.9803934 0.8686442 -5.6404138 0.35323662 -4.923586 -2.3037007 3.3625956 -1.6630424 7.090903 -1.0439283 -1.0260744 -3.170578 -2.3581684 10.633256 8.309747 -2.1256416 0.88357246 -0.60609466 -2.4844933 -8.800165 -12.861627 -2.6127772 -1.2531183 0.7140665 3.4798858 -7.577173 -11.515574 -1.285734 10.673573 4.523212 7.090906 1.257159 12.727652 -0.42530477 -5.0173454 -14.164077 1.3631386 -3.6669855 2.2774248 6.62381	(25S)-Delta(7)-dafachronate is a steroid acid anion that is the conjugate base of (25S)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-Delta(7)-dafachronic acid.
52928918	5.770351 11.776185 3.9713504 -12.132727 3.114047 -11.132143 -5.2034264 11.350309 -8.323465 7.475599 12.620326 -13.614191 3.4162812 -4.782928 -2.9462116 -7.532692 0.15842068 11.626643 -18.942457 0.6391462 -9.633896 -6.311357 -0.58630735 -21.858246 -6.781809 12.3042345 0.26232773 16.63228 -11.291353 -10.387946 1.3720942 -8.282085 -2.480795 10.498021 14.974751 10.5605 -7.619938 25.062584 -3.26756 11.250764 -5.1642213 -14.097778 -2.8107438 -7.170061 -19.77124 0.31861264 -3.1889093 6.1053257 -2.3093874 10.793486 15.209747 6.9988728 11.134858 10.645184 10.329588 -13.692616 1.8986516 -2.8531544 -1.371474 -7.0437717 -2.853088 -19.912483 2.8468766 24.775536 9.727977 2.243261 -0.4286905 -3.18646 10.017215 -3.2127829 -0.18402901 -1.2731594 -11.281186 11.639672 -3.652714 1.7807033 -5.112206 12.528615 3.4008007 3.9993083 -11.415429 -3.2737691 0.30561876 12.3113165 2.9266393 -0.2618456 8.132727 6.8362904 23.072489 -12.804574 4.3496017 10.508651 11.950456 -2.6064687 -0.49750662 -2.0405831 6.868056 -1.8569188 11.9531 12.160581 11.456681 9.0011835 -10.588566 -2.0746713 -17.577017 7.8546534 3.9298 0.58743805 7.23623 17.95252 -8.852521 7.887837 -15.756017 -2.8169384 2.7700396 0.35881108 -5.05794 6.4094834 11.809101 16.028849 22.232737 5.919078 -13.465043 -1.1157072 8.839124 -28.496784 15.625 21.799797 2.1370916 14.658934 21.118275 -11.553403 -8.929677 9.878189 16.335669 -4.7142224 9.685971 5.855905 25.51601 2.4055142 -11.620954 1.7364196 -0.43126687 8.820346 21.673656 -29.297285 -8.758805 21.909603 -16.995876 3.2933724 7.1822205 0.6705406 -15.235788 4.4208794 -9.502896 8.057438 12.500166 21.21255 29.370583 -3.5129597 -20.41034 4.6532826 -12.534685 -13.352926 13.992962 0.37737522 13.682396 17.197762 -11.20922 13.057926 9.863387 16.9716 -1.5678446 2.002446 -5.237317 -1.7873753 26.974491 9.279079 -19.959301 -21.394207 1.9018484 2.494518 -9.190629 2.5788796 13.971944 8.619419 -2.710582 0.9497312 9.405085 14.65626 4.254956 25.221375 -2.609544 -2.2550552 -0.77998734 3.2072153 4.911946 12.222734 6.9956455 3.1387436 -14.511975 -2.134821 8.346038 7.4766426 4.6750193 -11.701481 1.7978613 0.8588343 1.6338537 4.111098 -8.189916 -1.3064803 9.271492 -16.896793 0.5832862 -1.607054 -11.5472 -2.8689067 19.702568 -5.801885 -8.0626335 11.207134 -10.73594 10.4201355 -33.124092 3.4636743 -10.437536 1.5774754 -12.067948 11.829502 2.6715672 5.5318146 -10.365888 -9.478806 1.5084977 1.3947763 23.100414 -1.2744589 -9.581063 -0.31121832 -1.7578949 -4.1253595 6.0315924 -5.343813 6.798737 5.471749 2.9432933 -4.5425367 -5.830435 14.520528 11.5890665 -2.1003518 -2.6647394 1.9204808 3.6905568 -4.7211194 11.271825 -15.610883 -12.200163 -6.873347 3.5598593 -10.903616 -0.86921656 -8.250674 12.053647 -1.2709595 1.9220579 -11.677648 13.432892 -7.624347 -9.464954 -5.695884 4.4491243 2.2853835 3.571458 23.595507 -8.232422 -11.237255 13.415546 -7.013763 -7.7522163 -2.108971 -7.725707 -4.1439567 15.8081875 6.8987412 4.507261 -5.3502913 11.794921 9.41797 15.498608 2.9170566 11.837436 -1.6575893 7.970983 -12.479597 8.274013 0.28223312 7.958504 10.694008	1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and heptadecanoyl respectively. It derives from a heptadecanoic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-heptadecanoyl-sn-glycero-3-phosphate(2-).
11662094	-2.008018 3.5187821 -3.777882 -6.272341 -3.5353286 -8.984965 -5.828428 4.2603416 -0.6172199 4.6458683 8.879598 -10.041366 2.7775042 14.10554 8.247834 -1.4268326 9.436932 -1.5180641 -17.605923 2.4055903 -5.18596 -11.129299 -2.8966835 -10.053944 0.17856352 -2.8085432 2.8171372 15.312544 -4.4379015 -2.7016513 -1.6290882 -0.9196227 4.591207 2.4113936 4.259488 5.793041 0.573881 3.119798 0.7913544 -1.4741093 1.8943017 -1.0120393 -0.63731647 -10.574356 1.1903472 -2.1373506 8.243041 -4.991621 2.3467355 10.809467 8.311603 -0.38606915 6.6149654 8.957597 1.4604559 3.2180095 -8.178247 -5.165833 -4.137022 -3.6289558 -1.4495865 -5.407821 -0.81782955 6.1782074 -2.7489505 1.7472975 4.295564 1.7558156 1.2134039 6.923954 5.6241527 -0.63956106 -5.082901 0.98660517 -3.661996 -5.1063657 -9.927377 11.815737 11.161824 7.196844 -3.1735895 -5.5545683 -0.5576525 0.6551943 2.54422 -1.5743377 1.2150131 -2.848708 12.486747 -3.5132115 -2.563739 -5.883398 1.8678956 0.15469682 1.6428857 2.9092152 3.640617 0.4903404 -5.047697 -0.47274792 2.9061768 -9.509064 -12.761267 -5.6689878 5.7530317 2.0527487 -2.2183623 -2.218296 4.334407 -2.9002824 -5.801034 -2.5969687 -6.9617815 -0.32996875 6.0423465 -8.086073 -0.32437998 -1.5550095 5.82857 13.053779 6.6745486 1.3720348 -3.549447 -1.9856626 8.349192 -10.375765 7.441684 8.127268 -6.016109 4.069203 6.2554197 2.0583718 -13.489846 3.676307 15.524398 4.851158 -3.8407438 -3.1662266 12.025993 11.054202 -7.782841 -4.0566096 -3.8946147 10.621714 12.330832 -16.286007 -0.636203 1.8594787e-05 -12.347291 1.5056677 6.4701123 -2.7743082 -22.053383 5.95791 -1.2554713 1.272413 9.400154 7.463796 3.6344047 -9.9558935 -7.6129737 4.3802853 -0.865304 -10.017206 8.377223 -3.8686116 13.044897 7.2709045 -3.8909576 -3.7480054 -1.2408094 7.2360067 6.6539116 -1.5347207 -2.145577 -2.524693 10.104485 5.4220223 -5.955518 0.31940204 6.5264053 -3.4641662 -13.061966 -4.7183943 7.6920505 -2.822048 -9.050198 4.5116663 1.7093071 3.0711868 6.7630625 4.9581413 2.5667343 -0.7779831 -6.4930606 -0.011266723 6.4867315 -2.507782 -1.4431621 -1.0520128 0.96258074 -10.188377 4.2459517 4.710049 -2.4933553 -1.1679156 0.46827388 -3.777887 7.57407 1.7278234 -3.1056356 8.395885 0.15538916 -3.0203996 4.5927176 1.2035749 -0.84310573 3.4096334 1.708331 -4.2938323 0.69173265 -3.729348 -6.6848946 2.0891504 -11.338037 0.5856354 7.1466618 -1.9846842 1.450776 -3.9033585 4.7234063 8.558571 2.8759177 -4.7505827 -2.071746 -0.4860343 -2.2885804 -1.3529719 -1.1458142 -6.3101835 1.205231 -4.71554 -4.9126897 -2.1393144 3.4168572 -0.38796532 2.663845 -0.17516825 -3.109057 4.23386 2.3610299 7.2497506 2.585873 2.2062254 -4.2230144 -3.3855653 5.107646 -10.330676 2.2257078 -5.421877 -0.49865112 -9.934057 -6.349723 4.3796873 -9.689281 4.6747193 1.7543416 3.350401 3.2030852 4.6550245 2.8543932 -3.0768118 -0.082697496 13.43059 10.837222 -1.9696251 4.154782 7.0958633 3.5020201 -1.4443269 -15.583587 -3.508022 -9.222751 7.269596 8.373979 -8.961538 2.0052614 0.027242064 12.603673 4.0474234 4.1690936 2.5621688 10.856194 -1.6889178 0.11041347 -8.637085 3.8894463 -0.922689 3.6890304 4.471277	Millewanin G is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4', a prenyl group at position 8 and a 2-hydroxy-3-methylbut-3-enyl moiety at position 6. Isolated from the leaves of Millettia pachycarpa, it exhibits antiestrogenic activity. It has a role as an anti-estrogen and a plant metabolite. It is a secondary alcohol and a member of 7-hydroxyisoflavones.
137553761	-1.2104073 0.6348889 -0.9671148 -1.981072 -1.7930992 -3.8091953 1.272212 2.9311707 -5.3056726 5.2404957 4.040253 -5.1096 1.2450687 -3.6832697 0.08593428 -3.3092735 -1.8125157 -0.9663268 -5.540908 2.0728843 -6.3196445 -4.4005675 -3.607081 -5.9361267 -1.26097 4.757814 0.78063166 2.5380487 -0.33263177 -7.330381 -1.8510166 -2.734565 -1.7258375 5.8340235 3.7947493 1.7201473 -3.0552053 5.778546 2.335571 4.892723 -2.7497547 -4.3833866 -1.2481441 -0.46865097 -3.6354773 2.9882612 0.94581056 -1.266462 -3.5262184 2.9079843 5.0674105 -1.2214425 3.222817 3.2189987 4.3273835 0.14932181 1.4739796 -1.2269262 -1.8886467 -0.56227267 -1.2660204 -1.000186 2.7189486 4.2000375 -3.4434392 3.2061088 2.2131758 -1.4672114 0.76068264 -0.49864018 1.2638392 2.2318244 -5.151957 0.74662185 -3.5870442 -1.0291605 -1.6828904 -0.747449 2.7026472 3.5318024 -3.7387853 -2.8452332 -1.7777903 3.272125 2.8369353 -2.1338372 2.586458 4.444449 1.834439 2.3152292 0.59457153 3.0258698 -1.9663075 0.850212 -3.726295 1.4836217 0.79630065 -2.8863902 1.3889289 0.52608776 1.688246 -0.015749514 -2.969506 -1.8270694 -0.8339542 -0.25952554 0.26864272 -0.70143735 -1.2237469 4.082415 -4.798522 -0.20330602 -5.269375 -0.60953635 1.4505454 -0.00995864 0.92451096 2.1716962 0.7646622 3.7904975 3.7979848 -0.39626512 -3.3382025 -1.7748353 0.69796616 -5.7604704 5.904518 6.2265115 0.7054144 2.389015 7.6950145 -2.7886949 -5.9719214 4.3247404 2.5282874 -0.57189035 1.9034408 -2.1729186 7.4595294 -1.9258549 -3.5483956 0.069313936 1.538233 3.7899697 4.908143 -3.8705976 0.19991237 3.794117 -2.482167 0.49739438 0.78857404 -0.8672302 -4.102961 0.4041461 0.34401098 -1.9267992 4.9924216 1.1268576 3.5224187 -0.617278 -4.7127604 1.5522157 -3.7011025 -1.9597057 1.9290183 -4.7787414 5.9060316 5.1285777 -4.160017 3.4528131 0.898992 2.8763576 0.9335312 1.5507793 1.7148505 -3.3096974 6.9148335 3.7656405 -5.762771 -6.31689 4.16242 0.78638285 -4.1655083 1.3950211 1.9021736 0.42875558 -4.588413 3.7358422 1.464668 2.6279907 5.554237 6.766433 0.6153435 -0.29886064 -2.738818 0.88816565 2.4754548 2.50538 1.5615244 0.7300967 -3.5075524 -2.5649302 2.0539331 2.5582647 0.5556717 -2.5996854 2.6289015 1.6284167 0.0722902 2.8908093 -1.4487869 2.8153045 3.5408816 -1.6146935 4.7004185 0.5454834 -4.681673 1.2626814 2.4786847 0.9732621 -0.31426033 0.7094198 -1.7696444 2.4497073 -7.457506 -0.65846306 -0.077817455 -0.3239856 -3.1785843 2.546719 0.4230817 3.3183987 -4.045417 -0.99079573 2.9580545 2.41345 0.9514044 -1.5541135 -0.18104401 1.0278155 1.8951659 0.31648773 -1.1967908 -1.2132525 -1.4384545 -2.912477 1.1656234 0.9977686 -4.954051 2.4639037 4.505779 -0.092366986 1.3895106 5.691286 -1.1873841 -0.0038100407 3.1886194 -5.243804 1.402682 -1.0814315 2.8190844 -1.9794421 0.8180435 -1.3002579 1.5101619 2.2524154 3.4558961 0.028905243 6.216852 0.5675684 -3.7499914 0.54451 3.2661228 3.493358 5.290279 -1.8073502 -0.919052 0.16524711 0.058899485 -3.4998984 -4.5375166 -2.3650784 -3.0377562 -1.0740252 4.907411 -0.38883138 1.8301502 0.4701389 2.4296663 1.9546497 6.0579824 -0.75550437 2.6563818 -2.8961527 0.5193475 -4.538986 2.1097646 2.7316408 6.4830527 0.76032186	N(delta)-hydroxy-N(omega)-methyl-N(omega)-nitroso-L-citrulline zwitterion is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-citrulline zwitterion.
126456533	11.984704 26.559626 7.6537113 -12.02887 4.5976267 -27.208647 -9.708381 17.448824 -2.517675 18.975105 25.879738 -17.35426 2.3284392 9.907227 7.663053 -13.843891 9.485992 4.0662622 -40.098896 13.784704 -22.281834 -20.000113 -18.152885 -22.5837 -21.554615 11.701418 7.7179613 25.91535 -12.492769 -19.593388 -1.4180775 -6.1247506 -1.3244617 18.37006 29.459843 13.763812 4.1858244 23.54319 -0.91126776 8.506523 -11.275934 -7.096655 -4.512617 -8.209385 -22.786915 4.5191917 7.8554144 0.74260896 -6.3879437 8.713219 27.982227 3.6324863 18.443058 14.251984 18.938515 -9.828783 1.1331973 -1.0063684 -7.8824124 -15.724675 6.477996 -18.361725 7.6192513 20.695234 0.08123173 -0.22261742 9.720748 0.77152884 8.957425 -6.1950016 4.9817457 5.947176 -23.188934 7.8804903 -3.2041686 5.421301 -21.589956 13.424307 9.34113 8.063513 -11.543042 -9.390447 1.0739266 15.462259 3.490226 -3.6817644 10.679958 7.3301473 23.661716 -13.8360615 -1.3268625 1.4534265 12.635652 0.36374566 -9.329563 1.4440327 13.832903 -0.9428486 6.0116644 6.41835 13.206924 9.076149 -14.806263 -2.9734292 -7.7197537 1.6612113 -0.5931839 -0.47788388 11.621912 25.769836 -22.282127 -4.651193 -20.60758 -6.6031785 14.032611 1.6385086 -9.737424 5.7625775 18.76225 20.182123 29.470154 -2.9550536 -20.773943 1.3052564 18.481821 -36.944187 34.42823 25.365 -6.0175104 27.427887 20.476454 -5.244481 -19.766733 19.170473 29.964771 -3.339404 9.99515 -0.5132595 34.24649 17.561178 -2.2250593 -5.5552855 6.8043203 20.191038 32.440556 -33.342464 -6.9542193 32.12872 -27.42681 0.9734361 12.769887 -0.53100914 -29.885197 4.048565 -5.8087134 4.3963466 15.952267 26.874527 32.266907 -12.232028 -20.975939 8.835753 -19.505667 -14.754685 16.694235 -10.593821 27.330702 19.09539 -19.867174 3.422266 6.1843834 19.386354 9.294538 -4.871596 -0.28078437 -4.121617 32.072674 11.847954 -3.8071692 -10.360619 2.7431042 1.7236187 -12.165407 -3.8997333 16.468208 3.0024757 -6.421101 -4.940054 6.837881 5.08127 15.458241 21.725697 2.903168 -5.6623783 -3.88132 9.391205 7.669835 -0.9649989 1.9750303 0.349933 -7.494082 -8.876029 12.082362 15.608383 5.7437277 0.3103701 3.2998593 -7.790404 16.6299 10.269871 0.41047266 5.2700787 6.1198153 -3.3953922 2.103785 7.2645874 -2.866568 1.7996619 17.66653 -3.6330929 -4.8160048 -0.84743303 -12.431075 9.822739 -27.979862 -6.670942 -10.364846 -1.3700085 -2.0025141 3.0299916 1.9650507 14.356951 -4.6811624 -10.164342 4.861527 -0.28704956 24.01574 -8.298562 -7.3569374 -11.174219 4.3321333 -1.7846414 0.5917342 -10.842671 13.304815 4.351579 0.24965116 -6.1782556 -6.735638 8.430783 19.920366 8.932506 6.216606 2.1483483 0.32236156 2.9086194 12.74282 -20.125181 -12.101866 -8.452522 3.5709665 -11.872398 -6.0150337 -7.0091953 9.036054 -0.9692295 12.358786 1.0967185 16.50195 -8.065365 -3.6323671 4.277743 13.20468 0.51598614 20.986595 14.972558 -0.8197255 -10.860995 6.9987903 -0.5110137 -3.5329826 -1.5327171 -12.722909 2.9066882 19.745247 -2.3287482 -0.041188955 -10.403122 13.771568 1.9651418 20.376171 2.7785728 17.829147 -7.4429603 6.5901976 -16.503138 -1.8982897 11.183423 7.0178356 8.497723	12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA.
5283529	7.022289 15.13259 4.2201138 -12.205744 1.1502736 -12.310137 -8.212075 8.951764 -12.593183 10.591035 19.114157 -13.662946 5.855681 -2.257154 -0.81543124 -7.4180236 4.208234 12.947525 -21.984262 2.5539796 -7.304102 -5.110936 0.10857825 -21.208315 -8.971567 11.852974 1.1721336 19.766665 -11.609237 -11.422367 1.0328636 -9.677283 -5.0603247 10.003634 20.557861 12.671407 -5.1057405 24.364294 -2.1984828 11.341274 -2.3516152 -16.403006 -4.127909 -7.178845 -20.293394 2.2747328 -1.9127132 5.661613 -3.972794 10.509421 17.576567 9.289854 13.207712 11.801585 9.863674 -13.955347 0.16839832 -1.4378254 -1.4926264 -8.292288 -1.7284741 -21.184923 1.7947127 26.91891 8.767761 2.8938174 1.285005 -2.7851028 11.442777 -9.067087 2.7329242 -2.0887902 -11.677161 9.855544 -3.302737 4.2721524 -6.6000576 15.537343 5.6724896 5.168569 -10.703037 -1.6553682 2.0939846 16.44382 3.497958 -0.64333665 5.5471306 5.053034 24.323555 -15.698821 4.584593 9.188529 14.509374 -4.12158 -2.4682853 -2.1493497 5.5983853 -1.1442049 10.579751 11.363243 11.690527 7.6825213 -11.614601 -2.4801333 -18.708332 9.147355 2.7724888 0.6659049 8.505 18.503227 -9.715622 5.788321 -19.06204 -5.3753066 1.5213672 2.5682492 -9.936029 9.881417 13.453011 17.215761 26.129465 4.322273 -7.6206822 -0.26476702 13.477316 -33.841854 18.403511 25.614864 -1.8605765 18.911903 22.046824 -13.323362 -9.938088 9.683755 18.508898 -6.3375077 9.818529 4.2170863 26.176247 5.6349807 -10.070568 1.0280101 1.6092849 9.153077 22.167147 -31.783281 -8.684601 23.44488 -17.88661 1.9064234 5.2055435 -0.45389283 -18.293797 4.3530517 -8.700773 7.469643 9.322682 21.75697 31.557314 -5.3987494 -22.31806 7.3460417 -10.487536 -12.947578 16.86063 0.8752611 12.211521 19.381298 -11.047554 13.298431 7.8729105 17.418993 -1.3679183 3.9494135 -3.912392 0.44771785 28.129618 8.495144 -18.676973 -18.408546 1.2905099 3.7789373 -9.661541 1.7854007 15.456429 7.669135 -3.9946404 -0.59060395 9.841833 14.757997 4.2151012 25.89371 -0.36727455 -2.9906268 1.5561898 6.3308764 8.538039 11.653549 8.386845 4.284163 -11.047554 -0.41756624 8.09381 5.3203855 6.686896 -11.176254 1.8251057 -2.74863 3.2422657 1.9575176 -8.871311 0.7444382 11.792752 -18.560677 2.7624798 -3.3268466 -6.763152 -6.8593407 19.287918 -7.067939 -9.242093 14.940679 -12.25405 10.220238 -35.06524 6.0950637 -13.656662 -0.20522755 -12.014213 11.777185 6.3858004 5.7537456 -8.238549 -10.997748 3.1260386 1.3665328 24.513851 -3.273703 -13.157099 -4.775339 -2.7960498 -3.4156036 5.7875586 -5.6594396 5.014294 7.120425 0.09932262 -2.8872836 -6.474705 19.409538 14.476573 -0.2404564 -2.7597873 1.9724423 6.1379275 -7.0947146 14.606611 -13.676631 -14.975349 -8.468539 6.169038 -10.997689 -3.036386 -9.082224 11.121557 0.053894326 6.2386603 -11.284635 15.525322 -7.623366 -10.311855 -5.022884 3.3043706 2.5566933 1.7946934 26.939327 -6.7047267 -7.8786325 15.566717 -7.9887 -9.655895 2.5961385 -8.963415 -1.1348293 16.540337 10.658933 4.899248 -8.471861 12.96233 11.573828 14.2866745 2.8241863 12.5139265 -2.2555988 9.428463 -9.756078 7.046409 1.0646517 6.108857 9.088484	1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate and a phosphatidic acid 38:4. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
129626637	5.8507757 10.76906 1.1080558 -7.5618606 -3.4745073 -8.454801 -6.9129734 4.1050444 -9.078379 6.6151304 10.077965 -7.974557 3.4228082 3.5852318 1.5529952 -5.4424586 4.270212 3.339078 -13.973419 5.1410885 -5.7641587 -6.6788983 -2.407749 -9.928335 -7.3452363 5.000007 7.242963 11.915284 -5.9664507 -7.4962378 -1.1618598 -5.421005 -4.8801208 6.1918135 13.76248 7.562428 0.55076116 5.580014 -1.6529014 5.224608 0.67164254 -5.666887 -0.36817706 0.5502765 -8.178719 4.2206726 -1.4348949 1.7188512 -3.0969288 3.056458 7.6334424 5.549745 4.97135 5.3639464 1.1706947 -3.527344 -0.78442335 1.9121813 1.1495128 -5.3549666 1.1233796 -8.974828 0.7832191 9.074667 2.463103 0.45503914 4.4388113 -0.8839529 3.954858 -7.534993 6.313042 1.3995304 -7.3173943 0.66070247 -3.713633 2.9366245 -6.0355554 6.841043 3.3124385 4.7599897 -5.4489155 0.26490602 2.3389084 8.716946 1.9194245 -4.061776 -1.866678 0.025337368 10.299815 -3.6546893 2.884552 1.9674646 5.242638 -1.9743165 -1.3458807 3.8335402 -2.0122657 0.48044762 -2.2113504 2.2657871 5.5664554 -0.097477645 -6.8662195 -4.8305955 -3.9464655 4.7824526 -4.640005 3.5901995 2.7910147 5.303503 -6.0683193 -2.4879973 -11.423875 -4.4751477 -0.04378967 -0.2896032 -7.016469 7.2537236 5.720349 9.836332 11.694808 0.09314093 1.4393369 2.439163 6.410993 -14.17732 8.887251 11.9639015 -5.873703 5.4674783 10.293582 -3.6098704 -5.044015 2.203973 7.704436 -7.2473564 0.9118422 -0.1990574 13.07445 1.3164177 -2.4142618 0.30024752 2.5617616 6.999999 8.602416 -14.36948 -2.4845054 6.1398277 -5.4493866 -1.1536059 -2.417313 -2.5934563 -11.017205 3.85428 1.2448289 -2.2451675 0.42202276 9.027044 11.82478 -1.5887061 -10.182233 7.661625 1.1713502 -6.17215 7.958133 -0.5099653 4.818993 7.8045006 -2.862121 4.631586 -2.416977 11.1203 -1.4919027 1.948987 -3.855605 2.7619708 12.003628 5.3583055 -5.1060696 -8.614063 3.5105934 1.6037242 -9.826464 -0.22087795 5.8389277 3.356055 -5.8561125 -1.2977161 4.3755803 7.460816 3.9340594 12.166137 0.54583156 -3.8018732 3.8651545 5.990114 7.206115 2.4085708 4.9377184 0.9904475 2.085522 2.0642223 1.7020192 0.08155641 3.4276056 -4.1843 1.2551465 -5.593993 6.1770654 -1.4828303 0.5692091 2.5546005 5.756662 -6.273572 3.2600634 -3.1050618 -0.32168937 -6.485121 5.3442664 -3.8540802 -1.814817 6.764769 -3.1770728 4.491638 -14.587547 2.943804 -7.167124 1.8537421 -3.8114617 6.729514 3.0187392 2.6640692 1.076657 -4.438061 6.0124207 -4.528482 5.9075785 -4.8567357 -6.2946115 -8.975076 -3.5425882 -1.4765522 2.1862407 -6.3456717 4.1999087 5.7624745 -5.287407 -0.51622564 -5.1791754 7.642629 8.113623 3.1762974 0.6245971 4.1346316 1.0041987 -6.0779066 9.972606 -0.8080268 -7.4734354 -3.5380018 5.8706756 -5.6975317 -2.6650329 -3.899412 2.5635903 5.504126 9.163559 -1.8528309 8.485354 -2.8863044 -2.1859546 -2.4281847 -0.48987246 1.2764529 2.8814092 10.177739 0.78815174 2.4035614 5.356802 -4.090726 -8.143614 6.343606 -3.4268155 3.6631038 8.828809 4.6026945 -0.4490838 -1.2463742 7.774229 5.767276 6.685613 3.0683353 5.109163 -3.6548038 -0.47896734 -3.5701504 -0.20329645 2.999405 3.5521827 2.2836921	18-hydroxyleukotriene B4(1-) is a leukotriene anion that is the conjugate base of 18-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 18-hydroxyleukotriene B4.
63090	-2.8907874 4.075458 -4.6129045 -3.0279164 3.1201687 -4.362233 -9.799092 -0.13626747 -1.001451 -4.5988293 6.5680356 -5.5281205 -2.217589 5.540943 2.3855622 2.3311183 2.733715 -0.59751153 -11.912066 5.254063 -6.442661 -3.9363801 3.2090588 -4.696177 1.7473172 0.55986995 -3.0997152 6.0059786 1.260401 -2.6169224 -3.1041257 -3.6180253 9.283438 6.826173 -1.531349 7.7358 2.0541666 0.5014648 1.9052801 -2.1024587 -4.2182446 -2.6982327 1.5149012 -7.851686 -0.3699892 -2.8200092 8.248599 -8.583098 -0.44752133 3.6720304 4.2012687 1.1351241 8.449177 3.6775956 2.0984402 5.797123 -6.75794 -3.2702403 -6.856872 -1.2051121 0.10982768 2.071096 0.5719496 4.1751204 -1.166725 2.4095707 1.8189279 5.7463174 -3.0422041 4.841423 3.1102362 6.314984 0.9230548 -2.9167466 -2.2379384 -1.0869949 0.42874804 6.210181 10.687578 7.5590224 3.624222 -3.5844731 0.106576115 -2.4033947 -0.8819922 -1.2539725 -1.3346512 1.1360435 9.111021 -0.85206926 -0.70375836 -6.6616535 0.4219057 2.5311213 0.24898198 3.9156322 -3.8876424 3.7582064 -7.400809 1.9744973 3.2508337 -3.0683877 -7.244983 -2.6187363 3.3602552 0.61745554 -0.6187358 -1.0444694 1.2174265 1.4012613 -2.4106715 -5.9852767 -2.2400982 -4.381795 3.5685904 -3.6658156 2.903314 2.5454319 -1.8390265 3.599693 3.2432504 -7.159125 -4.8690414 -1.5412439 4.6533093 -1.9362332 3.276458 1.764013 -0.9085535 -0.53432 2.15143 -2.1767263 -8.191363 5.7148533 7.5781884 4.8308573 -1.0108793 -3.1926467 2.674508 3.5084584 1.2340305 -1.0116047 -0.6838289 -0.79198986 5.57491 -9.85103 -3.6352258 3.4931612 -7.033911 -1.0596235 6.9478064 -3.462834 -8.070884 0.5711855 1.0351174 0.33489597 7.1888065 -1.8849223 -5.55302 -6.008342 1.5525866 -1.4706963 -5.4949403 -2.2547455 3.8465245 -5.2579684 11.628826 3.6811483 -3.8380587 -2.0500066 -3.5781908 0.07963063 8.423134 -4.6756315 4.0127325 -5.182838 2.344258 -6.0324674 -3.4020536 1.0772508 4.1366134 2.3623278 -4.565983 -4.387902 5.838398 1.6635193 -8.105319 4.5413003 -1.6380036 -0.9873526 8.97195 0.13128492 -0.8041297 -1.3600309 -6.445701 -3.585188 2.7500303 -5.2160892 -3.0598507 -3.0860312 4.9250355 -9.633403 3.991833 -0.18435964 0.6871221 1.7953094 -4.007798 -1.6407201 4.732959 -1.4390055 -7.1272917 9.365443 4.7760925 1.6359046 5.2799582 -0.15127823 -2.9129102 -0.3547469 -4.5315113 -0.68833077 5.755857 -10.369477 -5.5256457 -2.6839147 -1.9732548 -0.37221414 5.9415956 -11.797588 4.129821 -5.089072 5.7762933 8.51671 4.6048207 -0.2625581 -2.8331563 0.91798913 1.1021307 0.94125587 -2.4217076 6.126857 -1.0434945 -8.901638 -1.651456 5.376597 -4.027698 -1.9490654 7.4088655 1.4187136 -6.2502003 -1.0529412 0.0748457 4.572043 4.319688 -3.6010532 -5.475895 -3.3590338 5.761858 0.1392459 3.1123533 -6.779662 0.06586249 0.22204615 -3.585307 6.143774 -8.265114 -2.5887864 -2.537313 0.26017955 0.914251 4.23394 3.9522235 -5.4646444 1.2764387 9.158866 11.073496 -7.0361094 2.3001575 7.1800685 -3.6376312 -0.09071611 -9.944332 -6.6399055 -3.779981 6.481941 0.869516 1.736475 4.2157655 -1.7197396 2.5234199 -3.2275465 0.39598787 5.2002597 1.6491212 -6.566892 6.977934 0.9601687 2.6963928 5.7850266 -1.9631331 2.048103	3,3',4,4',5-pentachlorobiphenyl is a pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is a pentachlorobiphenyl and a trichlorobenzene.
86289387	5.936501 11.548913 -1.1428761 -10.065059 -13.142102 -10.706129 -2.7379396 11.304517 1.029412 7.664517 7.833392 -16.618092 1.9984239 14.670244 -0.8087045 -15.768232 14.167542 1.241358 -18.000456 3.42901 -15.522916 -22.15812 -13.4129925 -16.428686 -6.951922 11.300293 5.364184 21.83122 -6.974703 -18.73104 -14.346844 -13.0858755 7.46838 16.129097 9.808434 8.550493 -0.07095961 17.28035 -3.8446846 16.15088 -7.915687 -6.778821 12.635334 -14.731262 -13.286281 5.085219 3.4840686 -4.125362 -4.4617853 2.597143 14.029287 -5.1198983 13.031531 19.24061 7.242077 8.494606 2.8743715 -9.587241 -6.8543615 1.020458 8.501582 -7.882701 -6.5184903 14.529123 -3.410675 -2.2850492 6.5163064 10.401142 7.5313435 -6.5191083 5.768654 6.1489477 -20.24367 -9.525378 -4.999254 -7.728948 -6.7181873 10.747877 9.727874 14.240985 -0.82614595 -19.642477 -0.9306853 8.7115965 2.3987782 -2.7661695 0.3362171 11.037928 6.0006123 -6.9879737 -5.5384483 8.859979 1.7316325 -1.092945 -8.998756 12.6622925 3.7711277 -0.05375392 -8.030694 -2.831119 6.2462683 -18.687157 -19.691912 -9.567229 -3.1253955 3.7198677 3.107078 -14.440706 0.6667439 13.643729 -9.009155 2.9865842 -14.641102 -5.3080378 11.661242 -4.860024 11.357474 -11.612794 7.9281383 19.172548 16.574402 -4.2084208 -16.157188 -8.81357 7.537222 -21.760292 18.386953 8.820801 0.65730214 13.676121 15.940563 -9.529877 -18.952326 2.4522078 25.485222 8.549673 6.130308 2.3332806 32.802746 14.507889 -9.740013 -3.2223127 -2.6551256 18.031431 13.878009 -19.986681 -7.238387 10.033073 -8.476484 4.194325 1.7161666 1.1523815 -34.08309 -5.49378 -4.1699624 -1.381904 21.175053 12.263068 13.036599 -11.367474 -18.535381 11.81679 -9.054071 -17.205275 0.8305092 -16.225397 16.917849 10.870629 -12.279149 4.994445 -3.0367901 5.7435355 8.821795 0.8794533 1.3984969 -7.16887 10.730965 12.509669 0.81342673 -4.056758 14.060617 -2.3438904 -15.506194 -3.9232097 12.798949 -6.94207 -20.672438 16.310993 7.1146207 10.19181 25.22684 22.617046 -0.05636929 -4.261257 -11.285835 4.7831035 12.5550785 2.0365243 1.6411176 -7.250968 -14.401768 -8.87616 9.993411 18.2043 -6.090398 -0.70577043 9.624845 -1.7977928 10.500594 10.593 -3.2462127 11.103198 4.1303473 -11.996591 19.099445 -7.854847 -10.639891 -8.800244 5.170495 7.804997 6.9543395 -8.428468 -14.571239 8.500568 -26.287989 -9.404756 9.735437 -4.724268 -3.9538968 -6.971814 2.0286932 8.878353 -3.0183873 -15.8277855 7.1207013 2.2767346 19.392866 -6.1166015 2.5431423 -4.3066854 11.6143265 -4.860641 -16.634708 -0.44691297 0.2718625 -13.617208 6.9136806 12.161863 -5.2482405 -2.3350024 21.834919 7.623556 -8.624361 6.883684 -5.112309 5.616158 20.721619 -11.22035 1.0049525 -17.403536 4.3633614 -16.54331 -6.3154893 6.8167777 -11.161466 7.44552 1.7353219 -4.860747 11.787633 -6.077985 -5.3972616 6.9310303 17.725834 27.39814 12.781633 -2.40942 6.5045195 7.111064 -12.325623 -13.254869 -20.573715 -7.0080953 -10.277548 -4.369212 13.241307 -8.41016 -3.307271 0.5019053 19.071255 -5.0607524 23.625116 3.0789528 21.695322 -2.4480896 -3.45041 -15.612382 6.39835 -0.34443343 16.151854 11.815514	Precorrin-3B(6-) is a precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate base of a precorrin-3B. It is a conjugate acid of a precorrin-3B(7-).
91825746	4.663154 5.404032 -2.310149 -4.326995 -5.0723243 -8.593375 -6.157832 0.04278276 0.8261221 9.920453 6.43119 -9.204118 -1.4068319 12.049885 2.3874667 1.0023676 8.247978 -3.3038301 -12.283843 6.8908014 -9.886055 -11.026869 -9.6373205 -3.4607437 -11.397126 4.1400867 2.373339 18.234394 -1.5138397 -6.7869134 1.8074701 1.39285 -2.5340223 7.5310984 14.256487 2.7167082 -2.4230983 5.071632 -7.449002 2.2221484 -5.78274 -0.12573385 11.008704 -0.23844813 -3.4688182 -3.1076922 4.0357313 -1.293074 -2.4772716 8.254448 7.291439 -3.7390385 7.230617 -1.7817775 4.2730317 5.080157 0.89345545 7.1554265 -0.9974776 -0.72301894 5.8817477 -10.268672 -1.8682523 12.855245 -4.029 -1.0764397 4.0124674 5.2588625 3.192747 -6.724537 -4.1578817 4.0209646 -7.3785925 -0.17555808 3.7944498 -5.660417 -3.9302166 11.037784 4.149807 5.9830666 -5.3415875 -1.9235783 -0.0012519266 8.06624 3.7152889 -8.358737 6.2405925 -4.1875415 14.896735 -5.1733937 3.6079443 -1.6190227 -1.4247637 1.7809834 -2.2793262 5.8204803 -1.0475614 2.207256 -4.8534575 -1.2876828 2.1498845 -7.309458 -9.768169 -0.1881068 4.7186537 4.762394 -8.88531 -5.732228 -4.6014595 7.9667673 -11.111231 1.548014 2.0107315 -0.070861354 6.924713 -6.4222264 -1.4089024 1.5209053 7.1800604 9.986406 6.385232 3.6469724 -4.7340384 -2.7436922 6.8975472 -14.518146 11.7422905 7.504478 -7.167991 7.448327 7.2630043 1.2885909 -10.918444 2.0290842 9.253777 2.0019557 5.7782493 3.119225 11.6596985 6.9817843 -7.498857 1.5644077 1.3315041 6.173688 3.5039926 -9.306954 -6.1726656 6.4611816 -6.93476 0.14544845 -2.7435126 -3.7704544 -9.049513 3.9637537 5.4489293 -2.4936538 7.2977266 5.783934 8.709531 -3.3432665 -8.221626 3.9717681 -6.1426945 -5.9472604 -9.5800085 -2.1108747 9.164877 2.7537186 -5.7244515 -2.9777427 -0.6155658 7.5163336 0.8565778 1.743795 -3.382214 -3.859205 2.8342235 9.713099 -5.238192 -1.8873084 -2.267853 6.9103174 -8.217002 -0.651971 6.9108405 0.8758745 -1.5484322 -0.8039697 4.6536818 4.8236203 7.6652794 9.692577 5.170575 -6.82806 2.6949396 2.514047 6.7463884 1.2386439 3.4199474 3.963584 2.8942869 -0.24719231 7.6788054 8.840998 5.284669 5.5371346 3.6213994 -0.8005994 3.791281 6.160119 0.4725922 -1.9859374 -6.389492 -7.539899 -0.15355322 2.6469147 1.1534225 -3.2532566 0.58315015 -1.3818618 3.608481 -4.9990973 -5.276443 2.2152188 -1.1241006 -7.20707 -6.0238223 1.8940197 -1.2088526 7.9244637 -0.46017691 -0.28107566 4.798826 -2.3974266 4.2487693 1.960307 5.7589393 -0.37220523 -0.84414244 -9.179467 -8.401525 -0.8199148 -2.295252 1.7509321 -2.917199 1.23515 -2.5427556 4.3159866 -3.9684393 -4.70543 4.1499915 1.8142723 -2.3441734 5.3383107 0.2608277 7.0499 6.673929 -4.992921 0.12093596 4.645021 -6.7921085 1.1603143 -5.2124314 -0.51932937 -3.784991 -2.267542 4.4980288 -2.412105 6.5219107 -1.3038976 -1.7730888 -3.3734126 -5.568501 6.144771 9.41049 -0.10051134 -0.29672778 -0.77152866 1.1993284 -6.5387135 -10.879588 -2.8230884 0.08429898 2.5693011 3.9665751 -7.6435575 -12.092274 -2.3105078 10.85343 5.788687 3.391339 -0.646136 14.273916 -1.4850736 -4.763387 -13.754409 0.9208582 -3.0322938 2.4965708 5.2103324	(25R)-3beta,4beta-dihydroxycholest-5-en-26-al is a 26-oxo steroid resulting from the oxidation of the terminal methyl group of 4beta,26-dihydroxycholesterol to the corresponding aldehyde. It has a role as a human xenobiotic metabolite. It is a 26-oxo steroid, a 3beta-sterol, a 4-hydroxy steroid, a cholestanoid, an oxysterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid.
184147	0.74324584 6.636721 -2.234265 -2.086823 0.11210291 -5.6314945 -8.872999 1.9067776 -4.628402 2.8736422 4.6200385 -3.9833512 -1.4768555 8.136565 2.809389 -0.4061117 4.1428747 1.4053558 -4.221466 4.702392 -4.335165 2.1189256 -3.4727066 -5.1320834 -0.50896716 -1.2575996 -2.0975142 7.8586597 -0.9649831 -2.2912674 0.9278775 -1.6288464 2.4502792 2.6249673 0.7954781 1.0402093 3.7539937 1.3532614 -2.8281708 -1.9626399 -4.370263 2.4246647 4.517616 -1.506507 -1.5515532 -4.138835 6.6924214 -4.7884583 -0.30664274 0.9280237 5.3994455 -1.9031304 2.4775646 0.029690858 -4.040817 -0.31310308 -2.8740642 -2.6893294 -5.94237 -0.6886663 0.73801196 -0.40402567 -2.4356318 3.945785 0.37092203 1.0170866 -2.2919192 0.883206 -1.2454998 1.4869052 -1.9218274 2.949199 -0.5844494 0.33375633 0.6334854 -2.5381234 -3.529112 7.9118533 5.370538 4.6382794 1.598597 -2.5568032 0.7663576 2.019384 -2.1174524 -4.1370173 2.4371057 -5.3020387 9.118198 -3.1073635 -0.64591837 -6.990567 -1.1172693 0.19457477 -2.6179593 2.862024 -3.0110843 0.13581656 -5.613825 -0.33433285 -1.8013964 -5.2444882 -4.9640007 -1.6454753 4.753365 2.4500153 -0.05576101 -4.836294 0.79712695 1.844362 -1.1880636 -3.6542702 -2.2899327 -2.994843 8.955528 -5.699298 1.6188228 1.762826 2.2371225 4.4623766 -0.03523407 0.3413629 -3.48875 1.2909101 8.315523 -7.63949 4.3383417 5.2243767 0.3651725 1.272522 2.6454782 0.55263823 -7.7075696 2.8387086 5.6799803 3.78095 -0.26505324 -3.9736638 -1.1574798 4.223753 -1.3486719 0.82570535 2.0021095 3.64728 7.7444563 -3.0964603 -2.1446455 2.9792273 -5.834938 2.0210183 7.509468 -6.1836033 -8.372433 1.2988738 -2.289093 -0.54208213 1.6890535 -0.31257045 1.7849815 -6.9143853 -1.9509922 -1.3781374 -5.683892 -2.9094079 1.1566215 -2.1997619 9.619918 3.6393707 -3.0315566 -4.821313 -1.9825176 -1.5783617 6.177924 -1.0538247 2.3776648 -3.5674157 1.4364206 1.5288961 -6.8128467 0.8826326 5.972971 1.1203012 -5.5433583 -1.6210997 4.168791 0.0610741 -4.103667 1.4952884 -2.69079 1.0374953 6.693706 -3.593169 0.37121058 -1.9543378 -5.007409 -1.6918024 3.0291824 -0.76243967 -0.25128147 1.734058 4.7238865 -7.22768 1.3666244 2.6926336 3.396388 2.1821392 2.0230002 -2.5156236 4.073309 4.0292187 -0.13399394 4.1346536 0.078688115 0.9394044 3.4590533 1.835587 0.28189155 -0.11229592 -3.639182 -2.9101067 5.239397 -9.774221 -4.372302 -5.2254705 -4.9733796 -1.1870977 4.1777287 -2.6020787 0.095524326 -2.2523828 1.9611073 5.7627683 3.671687 0.38559082 -0.71325195 0.5572545 -4.1684985 1.4373056 -0.5433246 -1.3426588 -1.0999844 -7.1133246 -5.6673455 1.3030237 -2.498557 -2.566474 3.1861968 0.37505752 -5.4234424 0.8392962 2.6446373 7.262129 5.009584 -1.72954 -3.604131 1.0636218 4.40812 -4.7556963 -0.55207455 -5.6581817 -3.1670783 -1.4261919 -5.560387 2.2086165 -6.924904 -3.1793911 -4.0751014 1.2517266 0.7222098 5.77306 1.7536345 -3.4577339 0.8155961 7.2756233 9.923443 -4.815136 2.3630478 4.0196047 -3.8324692 -1.4343414 -8.86111 -5.579174 -5.638619 6.7548985 2.388545 -3.9474902 2.4710615 -1.9468225 3.7822626 -0.47625515 0.74962634 0.5849752 7.907702 -2.1581109 2.5284164 -5.375845 0.9607147 -1.0715979 -1.0060138 4.334088	(S)-nefopam is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.
4874	-3.230021 1.2700226 -1.3959595 -0.7660382 1.02409 -6.608608 -3.287106 0.25370795 -0.78650755 1.4122016 5.4358025 -5.059017 -0.3184589 6.037301 4.9548283 -1.1405677 0.9235291 0.034745947 -7.555357 3.979755 -3.3836813 -2.0988648 1.528859 -3.3437355 0.5392674 -1.2825606 -0.82740796 4.3633966 -3.0506551 -1.0687119 -0.7296866 -0.4361169 1.468517 4.219935 -0.3889384 3.486899 -0.31451523 2.3446884 0.15526792 -1.7172548 -0.8729154 1.2701635 0.91413873 -1.5043322 -0.78843856 -2.2604039 5.3408866 -3.2916825 -0.2353131 5.0621877 2.9903693 1.0033635 3.135564 2.4517484 -1.2423258 2.7630043 -4.5415554 -0.5872939 -2.7813482 -1.8111523 -0.23590885 -0.8197604 -1.1165591 0.93549 -2.352627 -0.9409269 0.91487265 0.70603734 -0.052036613 2.5821805 2.5487497 -0.93207186 0.35328472 1.1290139 -1.687992 -2.761512 -4.7901297 6.1226234 5.5780225 5.3528647 1.6913639 -3.1519928 -0.6184202 0.6682877 0.1743567 -1.3241055 -2.593632 -0.7458838 5.6495237 -1.0936453 -0.7395269 -3.6142702 -1.1648691 1.0186045 1.830917 1.6410964 3.5035145 -1.1390252 -2.6536942 1.005886 -2.5091424 -2.5004108 -5.1333637 -0.374378 2.3866978 1.021379 -1.6874428 -3.7010956 2.0111828 0.5806373 -5.849016 -1.1561787 -0.94315916 -2.0757616 3.6707726 -1.0222129 2.1202424 0.9365022 -0.7554972 4.971664 2.9351895 0.082571186 -3.4381733 -3.1738708 4.742643 -3.0027044 3.9986508 1.2900548 -1.9539732 1.8343489 1.7767749 -0.24075449 -3.5972326 1.2616245 3.9706783 2.243289 1.138424 -2.865098 2.0375473 3.3868036 -3.4307914 -0.93795645 -0.78798974 0.52404183 7.043062 -2.9900005 -2.808167 1.4885252 -2.4309807 0.71496534 5.678828 -3.773063 -4.4509187 0.36150646 -1.6727685 2.1473975 3.329888 -0.69262236 0.81942976 -2.7893336 -1.3653591 -0.25417247 -3.026395 0.71305305 4.3031235 -2.095712 5.9065905 2.2608442 -2.8335972 -2.7371686 2.5587893 1.0571494 3.847588 -0.9468113 1.4952193 0.07555021 4.1611576 2.8108604 -2.9444056 0.6185449 2.193716 1.715808 -3.9747407 -0.9743641 2.4523087 0.2723678 -2.747197 1.8699785 0.38662383 0.90352935 3.117955 0.55782044 2.3170302 0.6035489 -2.8028185 -1.2365584 3.2481008 -1.3165269 -0.7187795 -1.3902302 0.19903895 -6.2764444 3.4041405 3.0682857 0.7812212 1.3060974 -0.9884101 -0.1217553 3.4722257 3.7254775 -2.375636 3.498874 -0.49817467 0.5662273 2.8302097 0.5506068 -0.4989627 1.5246567 -1.250207 -2.2726536 0.3834357 -4.260631 -4.049734 0.42894015 -2.6472237 -2.5119302 3.5921946 0.5542256 1.7675043 -1.462934 1.6997459 6.7230787 0.3879385 -0.7608164 -1.4863698 0.6290785 -0.4361231 0.8071929 -1.7736658 -1.4426354 0.12079358 -2.3138978 -1.7058351 0.20591347 -0.8070847 -0.7016119 3.4101207 -1.95871 -1.9527783 0.54521155 -0.48007056 4.083021 2.9682064 0.40978822 -3.4333167 -0.8452066 0.5858932 -2.8433132 0.330253 -2.3459578 -0.0929714 -3.0646863 -1.2936375 2.8311052 -3.0354247 -1.6967683 -0.72275746 1.8722255 -0.38109186 3.7161598 1.5526351 -2.3699808 0.13604388 6.152325 6.230051 -1.9988656 2.1978862 1.8010223 3.0701416 -1.3487762 -5.7389603 -3.7130687 -3.1831183 4.8296514 5.767072 -3.893778 4.3257637 -0.70644826 5.06812 0.4202478 2.8192346 -1.122822 5.052308 -1.9527239 0.54247844 -2.0325592 0.11214954 -0.5716926 3.2509289 2.8142421	4-hydroxy-3-methoxybenzene-1-sulfonic acid is an arenesulfonic acid that is guaiacol sulfated at position 4. Commonly used (in the form of its potassium salt) as an expectorant. It has a role as an expectorant. It is an arenesulfonic acid and a member of guaiacols. It derives from a guaiacol. It is a conjugate acid of a 4-hydroxy-3-methoxybenzene-1-sulfonate.
138911105	-4.304064 7.9768205 -1.4803861 -6.571375 0.66302 -13.280843 -5.5685554 3.7058792 -7.108163 0.11406711 6.6861186 -9.130591 3.4113653 5.9065228 3.5164483 -4.0444226 1.5680118 1.9880404 -14.187382 9.230155 -11.433079 -5.292034 -1.426818 -9.500924 -3.0234299 -0.5740366 1.8692969 8.405236 -5.5897284 -7.6932096 -2.5664613 -4.4754395 4.0037127 4.8523726 2.7738357 7.2068105 2.3271515 5.3405194 -1.8121328 8.726437 -2.1726875 1.2570182 -0.34467217 -4.4864745 -8.840942 -3.6868942 7.7505302 0.8840113 -2.7748754 7.3504925 9.398813 3.6087973 2.524223 5.5880575 1.3979219 -4.178571 1.1182202 -4.686329 -5.9634056 -2.6241426 -4.7227297 -1.803804 5.664458 4.186605 -7.6228156 7.3429394 0.17928912 2.884152 -1.2190053 2.003084 -1.4921188 10.235186 -7.343382 -1.9269545 -4.2541084 0.36226088 -7.641304 3.376731 4.9646025 15.415057 -2.3971727 -2.6873627 -0.5047324 5.8907776 -0.30386147 -2.897803 4.8408065 0.7247982 8.797386 -0.37564635 -2.1922848 -4.048595 -3.109506 4.444938 -0.60292846 3.7936492 -1.5104165 1.2678797 -13.9275 0.46748734 -1.8976176 -0.9030526 -8.196029 -6.948511 5.891608 -4.63839 1.3074751 -5.8805213 -0.7803229 5.2261543 -2.9377463 -12.898008 -9.713498 0.08318637 7.7379975 -6.8874836 9.420065 6.042611 3.6310692 11.165926 2.9136174 -2.117837 -9.991947 0.59076816 12.270889 -11.405393 10.963047 12.436322 2.1798604 3.8279347 17.192846 -0.0813943 -13.233277 6.8001966 12.180378 1.495324 -6.00989 -9.720277 9.160082 7.249005 -5.5914836 -2.1937764 1.6757264 9.779007 17.190802 -13.417827 -1.1863668 2.3397596 -11.762027 3.0872803 9.946639 -3.9722466 -18.527943 3.7616496 -1.709882 -1.6958151 8.785793 0.86093074 5.669221 -11.849405 -5.366191 1.7509621 -4.799426 -11.460999 5.9459276 -10.549493 15.337724 5.273861 -3.793888 -3.0318525 -6.977094 3.4363503 7.1638293 -1.3269677 3.0108037 -7.5003157 11.3596945 6.5639052 -12.480498 -12.9005165 16.298592 -3.1124043 -6.3469787 1.4806451 11.235151 1.0716156 -10.268462 5.8442383 0.8566511 3.826882 15.509873 3.2085714 1.7012537 -7.992084 -7.4626875 0.03150408 6.4974227 1.3454391 -1.5323192 -4.796117 -1.1220396 -14.714114 4.8576035 2.93403 -1.2261616 0.9041067 6.389008 0.82677066 11.250833 6.740672 0.6092109 9.342433 1.4629881 0.62182254 8.53812 4.558543 -9.33415 4.3549833 0.75149894 -3.4342084 1.2876465 -5.4350414 -8.010079 -2.2549846 -15.493693 1.6614386 2.5191505 -2.337943 -2.08841 1.0257739 1.0741013 10.292538 -2.590088 -4.5148587 0.29590517 0.6890198 1.4063573 -0.147415 1.4556605 1.0442591 4.75192 -4.764022 -3.6964357 -2.1918447 1.3161234 -6.4627314 0.88502043 0.045705136 -6.9630156 6.3933363 6.7330933 8.897945 1.3791176 2.0258818 -10.2764 1.0581648 9.606444 -9.149626 4.6545153 -4.9134836 -0.5348024 -6.302636 -8.389257 4.1789103 -6.3514113 0.18673927 2.5573614 4.5400143 4.900941 -0.36587822 1.328726 -1.7572075 1.7048985 13.509809 16.74675 -7.40409 5.360305 6.3511906 -3.8263288 -4.463223 -9.2951765 -8.270629 -8.062956 11.098269 8.71723 -5.659154 5.2170744 1.8358649 8.14545 -4.346038 10.810165 1.449791 10.470325 -8.056798 -0.55338126 -5.739119 0.50260353 1.1862713 4.177453 5.176446	Trp-Trp-Val is a tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. It derives from a L-tryptophan and a L-valine.
146170791	-3.6392136 37.033524 16.032463 -13.771659 5.485827 -75.76792 5.256719 13.220107 29.94866 17.452736 13.355389 -29.412943 -22.80764 10.262979 10.049761 -14.592164 14.206115 -16.12343 -92.63404 38.63673 -30.785753 -56.46128 -35.715416 -38.35459 -36.369133 17.202532 10.008291 35.09821 -7.120204 -33.697258 7.2262645 -14.65755 7.873777 39.166843 63.554707 13.960594 -19.745508 57.23959 5.6941223 12.360879 -38.624413 6.5894504 -9.649171 -6.9773593 -32.89708 -1.5317231 -3.081243 24.88676 -6.1835856 72.30449 41.35858 -2.8607376 37.722626 18.0547 61.623493 -13.2406225 -6.764749 26.34218 -14.815595 -14.583362 11.487503 -40.917316 11.968641 42.614147 -16.20007 6.3945284 18.67182 7.303194 11.95068 -21.572796 4.0113406 16.720581 -48.096798 25.526653 -5.607078 -15.366752 -61.12866 45.03131 -1.2834706 15.08081 -45.717762 -28.885048 -17.617998 20.001516 20.37551 -11.952645 34.067184 20.28082 48.980145 -20.674278 -3.8097641 7.454257 11.5928 15.628805 -9.103579 -10.914145 38.86752 1.4605684 10.9923525 -1.0076568 42.321777 8.369811 -52.751934 -7.9275646 6.1388826 14.180809 -1.3322369 0.71202457 10.52976 36.91763 -31.16898 19.079746 -8.794061 -5.8438663 47.642143 -26.37045 -16.636446 22.13571 42.757294 36.60911 47.112972 14.762942 -52.41889 -14.237792 28.474228 -85.389465 71.03528 49.16147 -33.76665 40.182976 21.651093 7.3165746 -51.489906 62.42681 83.90524 9.392631 23.46152 -2.2013984 78.849266 43.77242 -31.30876 -0.58232236 6.2821445 24.973055 93.825874 -56.66866 -29.214306 74.86657 -52.684036 11.076703 35.63395 13.43589 -48.208054 17.069656 -7.3182144 28.09858 69.697586 53.621185 88.45321 -18.263374 -78.450066 4.5509176 -43.154217 -16.256268 29.814863 -13.568413 102.49368 41.394024 -46.950188 13.245754 35.35259 50.23659 27.269472 -5.6032515 -14.652178 -2.8994875 75.98189 52.379143 -28.847507 -28.896378 -26.062378 5.75756 -42.036873 5.942827 21.223402 1.1281476 5.1084642 -22.472317 18.962715 9.354545 30.366924 40.997833 9.492748 13.305232 1.556103 23.594961 11.618951 14.386602 10.194053 7.5958867 -21.647629 -9.565094 25.40139 51.39296 20.352612 -12.276492 -2.4812074 1.2140212 0.35401338 30.562464 1.7642212 -12.861924 -16.34801 -23.612053 -14.580504 28.190405 -22.827059 -1.8688767 40.10511 -20.033049 -14.407728 10.007041 -17.457235 39.390705 -45.67257 -24.84456 -42.055054 15.221219 -0.1489959 27.487553 2.908244 15.652914 -7.268707 -7.6697197 -3.902091 6.8144455 55.47842 -2.3647873 -52.00535 -18.890547 -6.731444 -6.6327925 4.2189674 -15.701143 35.158306 6.050236 6.107099 -29.044153 -14.71935 5.3014097 23.146835 11.430201 -17.143326 17.634289 18.146765 23.491951 9.790382 -60.904896 -28.135323 5.78148 -15.997083 -29.914991 7.38686 -13.44111 20.797905 -13.8501215 23.825352 7.0608406 40.96028 -18.022984 -5.501236 -0.07144445 13.708601 2.8490176 54.043385 64.56104 -15.336631 -37.19146 32.75905 15.283476 -5.2256136 -13.041625 -0.76839477 -1.8929397 44.89137 -24.21308 -10.125956 -17.233166 45.795605 13.533356 36.604134 -22.061293 66.15306 -12.475896 20.717588 -60.29082 -8.022402 -11.203665 35.014767 25.68971	3-{beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-GlcNAc-(1->3)-[D-GrO-(2->1)]-beta-D-GlcNAc-(6-P-6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-yl}-1,2-dimyristoyl-sn-glycerol is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and two [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeats (where P-6 is a phosphodiester bridge and GroA is glyceric acid). It is a glycosylglycerol derivative and a lipoteichoic acid. It derives from a 1,2-ditetradecanoyl-sn-glycerol.
5460308	0.27981952 1.3121192 1.0924891 -1.616055 -1.3701438 -2.5422204 -0.15235402 0.61536884 -0.2426777 1.2311951 0.97112966 -0.83571124 -0.604132 -0.6549621 -0.70507956 -1.1432886 0.37279105 -0.3059585 -1.7035915 0.87344265 -1.4918206 -1.9543973 -1.4634578 -1.6880879 -0.6386331 0.5098481 1.0392212 1.4766809 -0.37597007 -1.7233496 -1.180364 -1.9737138 0.29477695 1.3631499 1.4267917 1.2286509 -0.2543161 1.9583061 0.05556063 2.3057196 -1.2927923 -0.36330143 0.6723434 -0.20431373 -0.8873506 1.0056819 0.10967907 0.46071914 -0.5353946 0.9256996 1.6898367 0.12461844 1.0969995 1.2561842 0.90849465 0.214571 0.6914299 -0.3174349 -0.68356264 -0.51500374 0.45428088 -0.8132065 0.16203126 0.5220436 -0.5979879 0.40666488 0.84826535 -0.32689372 0.5781504 -0.34173137 0.94919217 1.3191537 -1.0617794 -0.63373804 -1.3675382 -0.5938791 -0.7847435 0.31595978 -0.6611753 0.015709728 -0.6858979 -2.074014 -0.71576256 0.0059554577 0.8677257 -0.44312683 0.13681613 1.4979429 0.16709578 0.26895195 -0.3780114 0.5993002 -0.2809287 0.56289566 -0.4936302 0.58555764 0.5163679 0.065957405 -0.50352144 -0.34481084 1.1046331 -0.3772102 -1.4507526 -1.3299174 -1.3315163 -0.17530124 -0.6246993 -0.12495881 0.37891665 0.9129245 -0.4953258 -0.36439776 -0.6270738 -0.35765627 1.4530901 -0.63014174 0.44864985 -0.05545246 0.4992041 0.9323667 1.3883117 -0.3817091 -1.418402 -0.4518748 -0.402749 -0.87388146 1.0232359 1.5692879 -0.06923601 0.5489712 0.7813686 0.039117992 -1.6997377 0.880971 1.5827464 1.0707375 0.8448153 -0.2160137 3.7137141 0.53026175 -0.6895423 -0.054609723 -0.0062300563 1.6570626 2.3230524 -2.3470216 -0.615079 1.5680752 -0.32836676 0.80565596 0.3976454 0.43176547 -2.010848 -0.5632609 0.35955873 0.4739905 2.3983707 1.1247679 1.4724323 -0.035264753 -2.5168314 0.5724709 -0.5646815 -1.4965311 0.07134096 -1.9491756 2.1667328 0.55185914 -1.6922795 0.88839203 0.20520504 0.89058006 1.0574533 -0.21485725 -0.074698836 -0.38602328 1.7643689 1.9159532 0.1998496 -1.2270793 0.75789 -0.3512907 -1.3384421 0.97350943 0.3410819 -0.5258521 -0.47894722 0.6654524 0.23779462 0.87587774 1.7269709 1.9086976 0.20205717 0.25044617 -1.680695 0.856732 1.6360959 0.77169615 -0.04824753 -0.5007143 -1.5833676 -0.12271507 0.84397924 2.1916237 -0.1524728 -0.31458607 0.79346275 0.5753085 0.83177173 1.5746841 0.0023251958 -0.07597835 -0.4816354 -0.92218834 1.2361854 -0.7755613 -1.5307603 -0.7438997 1.1289923 0.493829 -0.04361118 0.6243747 -1.1139534 1.5215552 -1.648408 -0.5065597 0.21582648 0.93087167 -1.2674036 -0.16513333 -0.25178093 0.23537108 -1.0973096 -0.2195484 0.4254216 -0.22448617 1.3396621 -0.6672501 -0.8123909 -0.22214115 0.94238055 0.033646137 -0.9064405 -0.36911187 1.390696 -0.9504648 -0.2985358 1.0945424 -0.81914043 0.007014215 2.1178946 0.5014725 -0.60913336 0.37824857 0.25927323 -0.32101586 0.97214127 -1.0251036 -0.17622925 -0.7230674 0.17075339 -1.7658414 0.69238734 -0.28085992 -0.031188495 0.5234643 0.3921987 -0.056859136 1.0150067 -1.3164438 -0.7437253 1.052351 1.5349588 1.4983898 1.5507431 1.0871589 0.49325597 -0.9225679 -0.98818535 -0.047415495 -1.0401509 0.31146467 -0.4920299 -1.1043235 1.4170272 -0.8308035 0.0541818 -0.1936493 1.1547786 0.12732893 2.7539957 0.1151129 1.7646343 -0.64763653 -0.32040438 -1.9578273 -0.38262132 0.04041873 2.3616667 1.2546494	Glycolate is a hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated. It has a role as a human metabolite and an algal metabolite. It derives from an acetate. It is a conjugate base of a glycolic acid.
11620190	-0.53261554 9.424281 -3.7207303 -4.7664695 -6.217969 -10.583486 -5.1906686 1.1460698 -0.21661745 1.989245 6.1351414 -7.9055533 -1.0715797 9.9493 1.5170158 -1.9751501 5.7421412 -0.1975826 -16.148521 6.570788 -8.237072 -11.347509 -5.3803477 -5.0393186 -5.5358214 1.1288837 2.0138636 11.687925 -1.9593288 -6.984782 2.5155485 -5.455772 1.2946508 8.786229 8.137585 4.5684314 0.532736 2.9031255 -5.2804227 0.047249008 -3.6802552 2.45216 2.8096175 -6.5170918 -4.7384887 -5.0534873 4.8526173 -0.62375706 -0.7867535 7.992035 8.7717705 -0.25749454 4.447764 3.46357 1.7544491 4.68986 -0.36697328 1.2265488 -2.184856 -2.0503125 0.9457776 -5.3281317 1.2952707 9.574875 -3.9146626 0.21627094 7.1087346 7.297743 -1.6867931 0.41072094 -1.1083878 6.374875 -6.815278 -1.7707597 0.052569646 -4.0136104 -7.734759 9.931282 7.1960497 11.808376 -4.792861 -3.1123214 1.0194136 7.0978546 2.9633512 -7.7127957 3.008476 -2.6133509 14.497765 -5.2839766 -1.2932348 -5.0084968 -2.871171 1.8105104 -1.9853644 7.826404 0.17928489 3.380809 -6.5505543 0.064812824 3.4000757 -8.164492 -9.207834 -3.8314157 8.950298 0.23466143 -5.0887475 -0.68077767 -2.8212447 4.3581467 -5.9673367 -5.6551213 -3.3705566 -1.5268171 9.162029 -4.822471 0.07819086 1.6977092 5.4944515 8.7265215 2.914418 2.447819 -8.002126 -1.3307536 8.926545 -12.394477 12.378145 9.604373 -4.059282 6.225739 8.333553 1.0794028 -12.447921 4.985345 15.444442 1.4429284 0.20651308 0.30902186 10.146532 7.6797194 -3.8018441 -2.951661 -1.6972964 7.536569 9.761037 -10.9748 -5.78813 5.5849123 -7.446007 -1.3548539 3.3061838 -3.355519 -16.466215 5.923148 -0.5597706 -2.4135578 9.145702 3.1430268 2.9629998 -9.53852 -6.6293793 1.9055598 -5.2415853 -6.741421 1.5177479 -4.1183853 18.06873 6.0711308 -6.361758 -4.710663 -3.3786283 7.7258916 5.5585427 -1.1544046 -3.6728144 -3.0970042 7.324365 9.351196 -6.853609 -2.4235542 1.8599887 -1.2961011 -10.737242 0.29671118 4.4189944 -0.9196336 -5.70435 5.1264806 4.2742753 4.6057463 6.499313 6.9240623 2.144386 -3.5955245 -0.6411624 0.45296288 8.278205 0.37141636 1.1574874 1.0271865 2.5278153 -5.6868076 4.492965 9.306728 2.4701288 1.1555617 2.188043 -2.7939157 6.052221 2.789052 5.198926 1.9291472 0.013046917 -2.8981242 2.9357915 4.9922314 -2.3011568 1.381652 0.0026188865 -0.44074798 3.6113725 -8.146359 -3.3756464 0.7802212 -10.891432 -4.257231 -0.17557602 0.39383578 -2.6215184 2.8364248 4.4459004 6.948033 2.3834233 -1.7851124 2.315739 -1.9134998 1.2740973 1.7667668 -3.5425158 -6.660582 -1.365418 -5.5082326 -6.097266 -0.37280533 4.050641 -3.128192 -0.015114002 -0.42589036 -5.1788125 -2.7020783 7.9122486 7.456803 0.26570305 6.23944 -2.5301702 0.889646 7.781838 -5.227649 0.12447227 -0.2285999 -1.9199502 -4.4135613 -6.482392 2.2235692 -6.3116717 -0.45137972 3.5367496 0.08146524 7.3523397 0.012835763 3.427601 -4.5481515 -3.4761732 8.564975 11.489986 -0.92807424 2.969684 3.4653563 -1.9040899 -3.431222 -13.402686 -3.1893573 -3.865657 9.766757 10.355908 -5.8449397 -6.893867 2.136898 12.05611 3.5171034 5.5433917 -2.7875807 14.336669 -6.955756 -2.790337 -13.755216 2.5688412 -3.6005237 3.5432055 6.9630556	Sg17-1-4 is a member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has a role as an antineoplastic agent, a marine metabolite and a fungal metabolite. It is a member of isocoumarins, a secondary alcohol, a tertiary alcohol and a monocarboxylic acid amide.
25244909	1.7619104 3.0723362 1.0953352 -2.62314 -4.7169027 -5.229166 -0.7224839 1.8908081 -2.886607 3.7040958 4.760035 -2.5018263 2.9273865 -2.3744931 0.25753316 -3.5168982 1.2924228 -0.3028745 -3.973607 2.2894466 -2.242345 -4.3396654 -1.361104 -5.539156 -3.343895 0.89508647 3.4857826 5.226916 -2.6270065 -4.688619 -3.6885366 -2.4712653 1.2891723 2.9085433 3.6602592 3.363556 0.5536933 2.365569 2.2597296 6.092207 -1.752392 0.35651004 0.4830312 -0.8819205 -2.0236955 2.7251005 0.63580644 -1.4822502 -3.702765 -1.3019797 5.7339716 0.36943126 1.1804101 3.681485 2.2454386 1.4373717 -0.74358094 -0.44978338 0.27799878 -0.8841104 1.4704232 -1.14847 -0.51535505 1.8335361 -3.1196494 3.32041 2.7917192 1.2731829 2.6765368 -2.0502145 4.129372 3.710727 -5.2538657 -1.781112 -3.3204722 -2.7497256 -5.026075 0.46491668 1.756749 2.5849586 -3.1261353 -4.0976844 -1.2800192 2.0656493 2.5890079 -2.8400624 -4.1697474 1.5154822 0.9168929 0.8024306 -0.18333833 0.32373092 1.1372925 3.3138852 -2.340898 0.3248334 2.2522025 -3.4425635 -3.3986547 -0.74330735 3.4233482 -2.213502 -2.8791034 -3.0545168 -1.568284 -0.46749836 -2.1071968 -1.2942512 0.80251116 2.126379 0.024804596 -0.6800117 -4.085154 -1.5328134 0.9446058 0.4631196 0.0525906 2.4817386 1.3454912 2.8441014 2.0620422 -2.631769 0.5864447 -2.1090329 0.64899635 -3.5267847 4.4983745 4.2899146 -1.4285834 1.1103321 2.0616875 -1.2540045 -5.1435666 2.3176367 2.8970077 0.7933469 0.39555526 -1.8379939 6.733794 1.2921289 0.8586097 0.7091725 -0.6897822 3.9601755 4.460079 -7.087913 -2.0196114 2.959631 1.4685134 -0.1607542 -1.0502166 -0.90258765 -2.9659688 -0.393219 2.35854 0.2182062 2.922944 1.4921983 2.8689134 -1.3310641 -5.519798 2.6716073 1.2794733 -1.7309 1.0894762 -4.3360353 4.715801 4.411827 -3.927999 0.5092036 -0.8055497 2.846069 1.5570076 1.5515822 0.23818476 -0.37101895 4.199995 2.9832141 0.48741034 -2.6295893 3.3834314 -2.1266758 -5.397514 -0.33435747 0.2799226 -0.24132003 -5.847583 1.1304773 0.24853519 0.6676466 4.0450864 4.410937 3.2676058 -0.60833687 -1.4650514 1.9232388 6.172729 -0.14068866 1.3358264 -0.20067117 -3.697149 -0.1068424 0.9368384 3.758444 -1.4172779 -2.0474186 3.4890752 -1.0029671 3.6594079 1.4518833 -0.35135898 2.0009017 2.4049847 -1.307541 5.92464 -2.2125878 -2.618957 -3.1650538 3.1876893 1.5817871 1.0669625 3.5764163 -4.387366 2.6846285 -4.972647 2.034011 0.3018523 1.9636425 -1.6007502 1.0163641 1.1349702 3.4576707 -1.9126861 -1.3123178 0.912481 -1.213546 0.45500696 -2.6881323 -2.6430342 -1.8019284 0.9843816 -0.3458532 -2.02738 -0.54184353 0.45747632 -2.2051926 -0.46236795 1.7924207 -3.1929655 0.39057732 3.6024303 1.1604223 -0.83526963 1.6617812 -0.90734285 -0.7848411 3.5625138 -1.2930285 0.9855239 -2.8932593 0.8664438 -4.4469285 -1.0675665 -1.848609 -2.0549567 1.6474466 2.9438396 0.79174626 2.3129644 -2.2048514 -1.7338771 1.3469471 3.8083925 4.4439926 0.22114845 0.46633372 0.41990626 0.56190985 -2.0354533 -0.61483866 -4.062167 2.8522284 -0.50921786 -0.99966025 0.35703358 -0.37781 0.5278605 0.54593414 0.41734177 1.7901502 5.8475533 -0.47875673 0.30734232 -1.1977575 0.011537731 -1.6342025 0.6902736 0.7179295 4.2862406 1.6568795	4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-) is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde.
91553	-1.0860583 5.7182245 -0.28676665 -2.2128253 -1.08828 -12.683851 -2.8806975 3.252167 5.138811 2.032831 3.5522928 -7.5795765 -4.2731752 9.925546 4.6073294 -2.6140249 5.3332453 -3.4292147 -16.000132 7.173927 -5.251205 -8.734127 -3.7138262 -5.7882023 -2.3615537 1.150542 -0.24332699 6.44228 -1.4748892 -4.4736257 -0.21526301 0.07374079 4.9631486 6.6753097 6.7233605 3.9501607 -0.9545488 5.873579 1.819782 0.32786512 -4.982744 3.84785 -0.41169304 -4.914864 0.0018709302 -0.7021822 4.3813124 0.050734892 0.3094378 10.879229 6.1820927 -1.4174321 4.7859955 3.3483148 5.029964 1.0645376 -4.481819 -0.7916411 -3.0027862 -0.2878752 0.09542415 -3.185884 -1.4984373 1.7692038 -4.5871873 1.1330671 1.8547392 3.9721255 -0.3231369 -1.2897084 2.3017871 1.8644389 -4.3357644 1.3950312 -1.681985 -5.418774 -10.629061 9.98131 4.694087 6.1715813 -2.127737 -6.9177785 -0.33741933 1.8871806 2.2997231 -1.722153 2.1391218 0.889745 6.655866 -4.149077 -1.8907824 -4.3230934 -1.7026573 2.109248 0.572518 -1.8052613 3.8451934 2.052026 -2.8801858 -1.506496 0.75068295 -5.727631 -8.818602 -0.66251457 6.4624295 2.8059797 -0.63572097 -3.9030395 2.0601504 1.4613211 -5.489249 1.1326009 -0.052077785 -1.6547064 9.46133 -6.4102325 0.15513003 2.5076613 5.6993046 7.230247 6.2593417 1.063983 -7.2078333 -4.974043 6.7143283 -11.85273 9.617148 6.314994 -7.509344 4.2595267 2.1391098 2.6079206 -8.706686 6.131133 14.728949 5.189025 1.6192412 -3.101822 7.729726 10.441621 -4.5545955 -2.1014972 0.039534867 4.8791895 15.299523 -7.2806206 -3.8820856 6.540684 -7.8069434 0.8079718 8.669238 -1.3025692 -11.237628 1.7961764 -1.6376978 3.0810463 10.006977 3.3307276 6.898585 -7.3579855 -8.199586 0.63134915 -4.9914074 -2.8057914 7.1040654 -3.3756058 17.022778 6.5950546 -6.324038 -2.5880866 3.1842966 4.9844084 7.44126 -2.0605063 0.23698765 -0.9156 8.297069 5.3980303 -3.5638366 1.8629156 -0.4581401 0.06704501 -9.807588 -1.4051446 2.293053 -1.3283466 -3.4801307 -1.1244189 0.09173609 -0.4760494 7.7078233 0.6350633 1.3743033 2.444798 -3.7177193 0.74525267 3.062858 -0.025799587 -1.249368 -1.1286447 -0.26571792 -4.717651 2.6879032 7.436533 0.5419368 0.75985104 -1.4467797 -1.03898 3.6486726 4.6547318 -0.9094906 3.0212948 -2.4532583 -0.027070314 2.0521734 4.13724 -2.1554487 2.60595 0.76820576 -4.632125 -0.17886809 -6.408344 -5.8578873 0.6718174 -5.156309 -4.5885115 1.9950396 -0.23794486 2.9268801 -2.498163 2.998501 8.512841 2.7882178 -1.287123 -4.2450743 -0.25815523 3.3326359 1.005134 -4.7251167 -3.2874446 -0.4701183 -5.561516 -4.8447123 0.32898703 2.4885268 -1.5389415 3.7844837 -1.7198136 -4.9204307 -0.79190606 2.8024144 4.897032 0.10623175 1.8268496 -0.0058789253 4.125108 2.712923 -7.5819516 -1.0810343 -3.8078983 -2.9964967 -3.7799678 -1.9870349 4.575327 -5.3563995 -1.2948835 1.2418966 0.6050396 2.9017467 2.6609101 2.393074 -1.3900958 0.9541653 6.65127 12.127185 3.204731 1.6908132 0.93076277 2.5242012 1.2557667 -5.387875 -5.9904437 -1.5022748 4.1887336 5.708225 -5.450688 -0.72543514 -1.6640149 9.315886 2.7772322 2.4877913 -2.4081852 11.454216 -3.3983257 1.965472 -8.598292 -0.07640938 -2.7776604 3.4722779 3.8263202	4-methylumbelliferone beta-D-glucuronide is a beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is anti-tumourigenic for various malignant tumours. It has a role as a chromogenic compound, an antineoplastic agent and a hyaluronan synthesis inhibitor. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone beta-D-glucuronide(1-).
86583367	-4.6136384 8.529044 -0.89444375 -1.601937 -1.3008093 -21.566858 -9.801533 -1.8873897 10.361584 2.681841 10.571024 -13.373825 -7.8551855 27.06646 12.161798 -0.6082809 12.582342 -3.4974315 -32.224052 18.249254 -4.7928467 -15.3890295 -9.468586 -8.205432 -9.742117 -1.0491271 -4.2732725 20.18904 1.3277816 -4.1379642 8.179687 -4.3835235 8.801633 12.474442 14.827683 3.9576035 -4.3563805 11.971926 -0.1021286 -7.9562683 -10.284947 9.138969 -2.142203 -7.711463 6.220031 -11.151649 10.428506 -5.829807 2.6971073 19.438145 12.833904 -8.668206 13.138232 6.9244494 8.681839 4.104068 -10.420306 2.2917466 -10.058518 -4.237816 0.473054 -8.960702 -8.02072 13.289039 -3.136224 -5.7483773 6.218453 5.864515 0.28556845 -0.73523587 0.51280546 -0.54191166 -4.532196 4.9835696 0.5625177 -7.619112 -22.181587 26.988579 11.225728 12.782186 -7.7532835 -10.407261 -0.69878274 3.201834 4.5680294 -5.473323 3.6396368 -7.30585 22.684275 -8.0930395 -5.4737973 -6.3585243 -0.6845058 -0.74862283 -1.9192578 0.4165666 6.6437287 2.7829237 -1.4827935 -4.2845273 6.803112 -13.466049 -18.56308 -6.4019217 13.565298 8.676494 -0.0006124154 -11.153006 3.8972526 6.129335 -8.79567 1.55678 -2.2896104 -1.4541013 23.889938 -11.250116 -3.8651438 3.0011299 13.879299 10.529964 12.552438 3.7698314 -12.02969 -2.0594788 16.574656 -28.199135 19.115524 12.0931425 -16.010223 8.863856 2.111856 4.901739 -20.049515 12.615258 28.414133 12.691336 5.124051 -4.404478 12.201104 20.371843 -9.818108 -1.9657826 -2.0777628 6.4251766 21.947548 -12.647202 -6.7921553 10.425359 -17.008236 2.2216094 13.80482 0.057533894 -23.087475 5.9099627 -3.5902693 9.28654 20.687412 5.557259 13.846699 -12.724309 -19.47731 0.70248026 -8.046206 -4.5038176 14.01725 -6.8162208 30.960253 12.995351 -12.621013 -6.4985943 7.4580507 10.999813 13.327801 -4.73325 -1.225671 -1.7605103 11.926273 12.195172 -6.9045453 3.339609 -4.5160666 2.8430169 -16.465855 -5.560076 5.7927027 -5.030593 -4.4533997 -0.3834925 4.6509132 1.6921656 7.97728 -0.96502477 3.7301624 5.3294077 -4.7699075 2.751382 7.34286 -4.820879 1.4138352 1.047696 5.430475 -6.6735435 6.615369 14.372194 7.295873 1.7906908 -4.149306 -0.62043756 4.871987 9.502588 -0.67769295 2.7296891 -5.5118637 -7.4150877 1.2847629 9.196828 0.94146204 4.7333665 -0.99711967 -5.724555 5.865798 -13.804483 -7.4741063 2.7739778 -8.567078 -11.545247 2.902936 -2.1619735 6.872523 -3.733645 6.041245 11.732395 7.989077 -2.6635542 -2.8762126 2.6862922 3.7140317 1.6446967 -11.177117 -7.2024083 -2.904933 -10.59969 -8.234627 -0.35325044 6.913082 -2.519327 7.5034857 -3.1708124 -7.727892 -4.3349943 3.3259456 8.9748955 4.9829445 4.6052923 -1.2456176 5.2973876 3.5084052 -16.688786 -2.9788668 -5.807807 -8.989018 -11.179098 -5.213091 5.7991395 -7.920522 -3.9994245 -2.1744292 4.3807693 5.6814013 6.1979475 4.840185 -6.389396 2.3417356 11.750652 26.658175 2.2612247 4.6432776 1.3946054 4.6972866 1.8702716 -16.041147 -11.17761 -10.36594 14.011503 13.497696 -13.507921 0.06741893 -4.6187425 16.063162 0.0538159 2.4000504 -1.6367614 24.812902 -6.259535 8.075465 -17.382725 -2.424655 -7.083838 5.3192377 13.46694	Cleistanthin C is a member of the class of cleistanthins that is cleistanthin A in which the hydroxy group at position 4 of the glucoside moiety has been converted to the corresponding 2,3-di-O-methyl-beta-D-xylopyranoside. It is a member of cleistanthins and a disaccharide derivative. It derives from a cleistanthin B.
111317	-1.6929309 6.1843133 0.7588711 -2.7815113 -3.550159 -7.186705 -3.5388725 1.3998474 -2.322727 1.2748597 4.660321 -5.268813 -2.2790449 3.1510797 0.1419931 0.12015298 -0.030725006 -1.0324601 -9.944917 3.0658062 -5.2579217 -4.461659 -1.7628744 -3.3431532 -3.1407974 2.222241 1.9309814 3.4127295 -1.6336738 -5.013656 1.4172611 -3.6581686 -1.6749389 3.3949442 5.3278313 4.1562715 -1.0963279 2.9455483 -2.967278 2.031961 -2.639106 -1.7592049 -1.5863049 -1.3515737 -2.7841704 1.6464292 0.44984037 2.7819092 -2.13067 5.1567736 3.9311938 1.4959408 2.2571871 0.9316462 2.608704 0.86813825 1.573071 3.169312 -1.7535783 -2.238951 0.19872451 -4.7879047 4.196533 4.1631384 -1.5901234 0.10546814 3.6481268 0.5950602 -1.5832752 -0.7809266 1.7655798 4.3032527 -2.4759917 0.7783836 -2.9005551 0.3100276 -3.1152077 2.0246253 0.95268834 3.3272817 -3.5131876 -2.8829238 0.70482296 1.9557276 1.8711818 -4.1184587 2.7344508 2.2210364 5.6353436 0.23071948 -0.44500318 -3.30951 -0.19996789 0.5504801 1.681637 3.7126203 -0.28333086 1.3503617 -2.5269907 0.6546238 3.4528716 0.28072286 -3.5507398 -3.9728045 0.9042105 -2.7673085 -3.3915167 5.33815 0.513468 -0.7379559 -2.4969633 -3.5640302 -3.044069 -1.2227442 2.5468574 -1.6812524 -3.6586306 2.8539069 2.4863713 3.5209746 2.264805 2.9181187 -4.713296 0.31213534 1.3538007 -2.749525 3.937666 6.075166 -3.278092 0.5841768 2.577877 2.760178 -3.2711546 1.5886247 4.9389815 -2.3999648 -1.0772012 -1.3710227 6.9497237 0.3214327 -2.3613708 -0.73041475 0.7435244 3.7192612 5.7307386 -5.5654244 -0.7456703 2.6857812 -1.5215575 -0.01825434 1.3226612 -0.25354627 -6.5092425 1.6680906 1.8861815 1.252413 3.274278 3.4089315 4.7673845 -1.5721276 -3.3203719 1.2127343 -0.6109102 -2.8371832 2.4692628 1.1407301 5.8716435 -0.80369186 -0.22759397 2.23179 -0.33799738 5.89549 1.2801806 -2.7374966 -3.0996633 1.3228818 6.73476 5.317081 -2.708424 -6.007126 -2.381606 -1.0904303 -5.396149 1.8169409 2.0027883 -0.074830025 0.4267294 -0.6870637 3.6837213 2.162608 2.5640826 4.196092 1.1553159 -1.2714511 1.4026182 2.3230906 1.9329872 1.3206885 0.03449414 -1.1787999 0.24020326 1.7685201 2.531996 1.3195294 4.2069526 0.23440912 -1.9003924 -0.25402302 2.759247 -0.055580363 4.0541453 -0.5913668 0.007983381 0.9160887 -1.7289976 1.7773988 -0.6678812 0.57349485 3.3129108 -2.7000918 -1.5835848 0.979773 0.68217087 2.6984458 -3.506049 -0.0339939 -2.6369011 1.8919705 -3.4198756 4.1769805 -0.033931598 1.5605683 -0.5469621 0.6406235 3.2470124 -4.388381 1.1275783 -0.10964379 -4.198588 -3.0482063 -1.1268274 -1.1599492 1.7921854 -2.0291898 5.992763 2.3645995 -3.2788606 -1.0460622 -1.4432323 3.0399797 3.3353062 1.9616802 0.8454462 4.5449414 0.85741943 -2.4246128 1.9631141 -1.4949985 -1.4273825 2.7784622 1.8805948 -2.454863 -0.18167183 -1.250872 0.027186446 1.3880396 3.4785576 0.46414626 4.224319 -2.7594922 1.9003924 -1.4587485 -4.7319093 -0.9218353 5.412149 6.1671963 -0.583767 -1.9882116 1.8488771 0.86033666 -1.5153366 1.304306 0.2953164 2.5746691 7.1020136 -0.67459196 -2.7229288 1.0620843 4.868696 3.1033654 1.7541553 -0.7985541 5.8045416 -5.9722986 -1.4719156 -4.1443133 -3.4480338 0.55365103 2.9124193 1.4158278	Aldehydo-L-allose is an L-allose in open-chain form. It is a L-allose and an aldehydo-allose. It is an enantiomer of an aldehydo-D-allose.
16109774	10.100606 12.091332 2.6279 -4.1849365 -7.804152 -20.59706 -4.1048555 -4.0380206 18.165066 14.173171 13.041467 -13.910295 -15.092466 24.986603 9.281616 -0.04618621 27.464066 -11.176354 -34.736336 17.516468 -7.9957447 -30.727219 -23.16337 -0.4448123 -23.121471 6.164566 -1.2698056 26.188328 3.805519 -13.163305 9.997257 2.472768 0.6349988 17.031313 34.645245 -5.0495005 -6.5018983 16.670145 -6.1905627 -3.6880405 -23.9292 10.9103985 19.622257 -3.8561873 -4.4309177 -1.93408 0.6918177 5.025195 -7.3018847 25.63638 15.318151 -14.942018 14.441455 0.83107203 16.72374 17.34059 -6.1626387 24.773804 -7.0424776 -1.5659432 16.434448 -19.708265 -5.069889 29.252577 -11.705009 -9.006167 8.303229 9.805316 2.7566051 -16.574858 -12.064761 2.9631534 -19.362438 2.6122613 9.82938 -10.753548 -16.184298 29.098822 5.563882 8.856008 -14.079624 -9.189907 -5.2934937 15.103006 6.776894 -10.650982 13.351383 -7.2654486 23.387697 -9.001888 7.499811 -4.7072873 -9.585199 3.707493 -5.5015397 3.1533868 7.1914716 7.748356 -8.380591 -9.723528 13.202003 -17.263714 -20.726866 2.1198432 21.265472 15.315428 -9.972218 -14.515003 -5.162341 18.900686 -18.046547 16.17019 12.520421 -3.3726082 29.580212 -18.229792 -5.839863 1.7980387 20.786177 19.23536 12.883725 10.353912 -16.960756 -7.063056 20.697454 -37.9422 27.043745 12.434408 -18.680202 17.91602 -3.507855 5.1920624 -26.032223 17.997377 34.4209 12.276909 12.508089 -0.33024287 26.457949 24.068636 -14.6724415 1.0308189 7.288969 8.303685 19.739082 -14.452515 -19.21958 23.136017 -16.961447 0.030793838 -1.1000444 4.13838 -14.107907 6.959633 8.6878805 6.051334 23.523802 16.281538 29.475903 -10.850991 -24.264091 1.9409802 -14.889826 -3.1436036 -13.746949 0.01958942 43.52923 10.721634 -19.579872 -8.751886 11.903526 20.037624 7.053494 -2.6723866 -8.916227 -2.8269324 6.4225674 18.56772 -6.822749 3.1293352 -20.84725 8.509866 -21.61102 0.7557604 8.350717 -1.9250731 -1.183463 -8.070512 6.383543 -0.55888116 16.43469 9.729391 7.1680436 -2.1969404 9.822214 8.823956 11.241054 -1.858923 5.517991 6.903387 7.048862 8.213195 11.425723 25.618553 12.68754 5.291037 7.555721 0.73018074 2.9154763 16.632332 3.7688832 -6.420489 -19.646503 -15.474016 -1.5084213 11.4165535 2.0734658 -4.489885 4.654269 -0.9783757 7.346409 -12.259192 -7.789545 7.5427647 -1.1446588 -23.81682 -14.3738365 6.403463 8.583413 13.783211 -0.665418 3.1528122 9.320385 -1.1112942 0.021580003 6.543084 15.055007 0.9442229 -18.765913 -21.416784 -10.757526 -2.2823298 -10.6852865 3.9789085 -0.6564388 -1.1564674 -0.5366221 2.7955272 -9.601219 -11.756175 4.06417 3.6574883 -10.319867 8.228752 7.4221077 23.224926 6.402197 -21.838434 -2.5963955 4.242836 -22.189648 -1.8983208 -4.876538 -0.3375564 -3.11894 -13.88248 9.530963 3.240118 17.571718 -5.0012 2.9332688 -2.45811 -5.0693793 14.241257 27.37917 13.135155 -3.8749268 -3.2986212 -0.06242779 -0.6347788 -12.41316 -11.558058 0.6704439 2.951501 6.1415014 -17.915365 -25.331722 -6.820697 24.552755 9.241471 10.781012 -10.595982 38.35174 6.1098084 -2.8117852 -33.522568 -0.59456223 -11.025262 10.815035 12.665845	Ardisianoside D is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a secondary alcohol, a trisaccharide derivative, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
5337118	-1.3466775 7.443929 -2.9355087 -5.266019 2.3933504 -6.6016507 -10.527617 5.1385727 -3.796227 2.552211 7.3745785 -6.7783184 0.30445433 6.3544674 4.950518 -3.8431141 3.0577047 0.6111107 -12.06766 5.1836944 -6.5440617 -4.1834316 -1.9440129 -6.2090864 -0.6081165 -1.0695777 -1.6682527 6.5068917 -1.77297 -6.8564157 -0.57300043 -0.6366374 4.6275034 4.7330837 1.1144338 5.9399 3.7209284 3.728035 2.1192415 -0.9869138 -2.7734365 2.1817677 0.89349157 -5.5288024 -1.0501184 -4.1250596 9.270616 -6.07573 -1.5536463 5.131801 8.552989 0.7639434 5.9469223 4.846028 -0.25359848 0.51367724 -3.8951874 -5.5524254 -6.5166907 0.12450857 0.26449594 -1.531884 0.6672392 2.5203533 -2.7769084 2.9502485 0.8283604 1.9701868 -1.660048 4.4273744 0.72708964 2.2760017 -3.658927 0.02685821 -4.4346895 -0.036971197 -5.640135 7.6334786 7.091961 8.846719 0.82341844 -4.7368236 2.70252 0.9702469 -1.3544958 -0.7559757 0.77294505 -1.2750704 8.103811 -2.525823 -3.1144588 -7.7263083 -1.3025205 1.9923872 1.2297958 0.73124105 -1.0272685 0.16061759 -6.203194 0.25922775 -2.8367412 -5.297674 -6.305412 -3.8849316 4.973175 1.011738 0.77391183 -4.57452 1.6771431 1.1086352 -4.1078978 -4.197663 -5.2823215 -2.8433638 7.060782 -5.250666 3.522907 2.5761075 1.6444207 7.517293 4.1427345 -3.9144983 -5.910411 -2.7313285 10.123938 -6.2681036 8.217967 5.3017445 -0.8059283 2.1176515 5.524812 1.0477384 -9.008773 6.1798434 9.4108515 3.8850708 -3.755443 -7.6791162 2.6262233 7.5436263 -0.8740226 -2.8007145 -0.30899504 5.802476 9.867358 -8.3018675 -1.9922659 3.482139 -10.091402 -0.53715515 10.870804 -4.547893 -11.8676605 2.2745914 -1.2969832 -2.8859978 4.965903 -0.22336048 0.13780521 -9.775564 -0.6901483 -1.856407 -5.8003225 -3.3684072 7.456145 -4.827019 13.154416 5.009423 -3.6313462 -4.0714626 -1.527613 -3.0562344 8.631259 -2.5935004 3.9516397 -4.4173765 4.3338304 -1.4563863 -5.097402 1.1419783 7.596064 -1.6136137 -5.3355527 -1.459971 4.7755136 1.4545481 -7.6340494 4.6542015 -2.2833254 -1.0169743 10.377687 -3.8280365 -1.9050248 -1.4763007 -6.3979087 -4.6293883 3.107638 -1.6996092 -1.1783664 -2.5298378 1.7218488 -11.138272 1.6513437 5.417265 -0.9948434 2.0336714 0.26188442 -1.8725625 7.6138034 2.9894812 -2.7306402 9.216554 4.209858 3.4304814 6.182026 3.7335646 -2.4953227 4.0241227 -3.6309042 -2.394105 3.526569 -12.881411 -8.513887 -4.439418 -6.4731326 1.8041251 10.356306 -6.7341604 3.4805307 -4.7117343 0.64005524 10.321419 3.3928525 -3.3722413 -3.1987455 1.3408599 -2.0983481 1.8362253 1.6700557 -0.28788862 2.0032177 -7.914439 -6.6085124 0.6462968 -0.15505986 -2.9029841 6.3189807 0.7930639 -6.3236 1.4014637 3.3377366 6.3259892 6.6586328 -2.6574423 -6.136713 0.18598479 5.3713384 -4.432086 0.8285748 -9.244208 -1.1514554 -3.1649845 -4.809847 7.221576 -8.085935 -1.0613811 -4.99575 2.1876104 1.2101171 6.204915 2.3878613 -1.8257918 3.2030094 9.286605 13.8470125 -6.9733844 4.5032616 5.9337916 -0.7479538 1.0523142 -9.581379 -7.3897724 -3.0914953 9.245809 4.0000863 -2.4658103 4.269466 -2.1796863 5.4810257 -2.8509836 2.8586516 2.1473098 6.189035 -3.8861294 3.4391305 -4.5457883 2.3176801 2.4397933 -0.64943665 4.407937	GNF5343 is an aromatic amide obtained by formal condensation of the carboxy group of 2-furoic acid with the aromatic amino group of 4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline. It has a role as a proteasome inhibitor and an antiparasitic agent. It is an oxazolopyridine, a member of furans, an aromatic amide, a ring assembly and a member of monochlorobenzenes. It derives from a 2-furoic acid.
135406869	-0.26442158 4.434458 -2.893959 0.13659665 1.4842138 -4.621319 -3.1690397 2.9247417 2.278333 1.5309017 1.5769203 -5.216731 -0.055192605 4.318966 0.55875427 -0.5503394 1.1598836 -0.6711939 -9.04903 1.0489932 -1.9019654 -2.7840898 -2.8996403 -1.4800094 -1.4727778 -0.73756176 -1.8965728 2.3142612 -0.036992773 -3.1777306 0.62140757 0.2753523 2.4269743 4.334872 4.1365113 2.8075724 -1.7955618 1.4562987 1.8175366 -2.5798602 0.5833137 0.70183015 -1.6446389 -2.5003474 -2.814164 0.08790822 0.8832674 0.7362981 1.6072824 1.0762769 1.6439869 -1.1466136 0.5204568 2.0816116 -1.1339861 -1.8177766 1.0140786 -3.333814 -2.3102407 -3.428461 -1.0641845 1.6822597 1.9113054 0.19265395 -3.1002946 0.64977586 0.19247223 3.6526217 -2.282849 3.0625744 1.938907 -0.13592634 -4.4223685 -1.954195 -1.2524838 0.23265979 -1.8483821 3.8434215 4.1035066 4.087395 -0.6362109 -3.5552197 0.4891243 3.1088464 -1.4508488 0.46016747 1.6769639 1.5321586 1.9358723 -2.8606522 -2.3027751 -1.8472227 -0.14509432 0.0920603 -1.6271147 1.1336443 0.7173051 -1.936402 -1.2042387 0.023735955 0.15730605 -1.4873096 -3.8259256 0.32996768 2.1975565 -0.61997044 3.5556693 0.10985544 1.0171417 0.106667966 -3.7546554 -1.3222104 -1.7682754 -2.1798792 6.870919 -0.99466974 2.333962 0.32790172 3.1215992 3.8480282 2.8521502 -1.8208989 -6.627987 -0.64435923 3.2252605 -0.59413004 6.276618 1.0390614 -1.3464063 3.3659813 3.1410632 0.74030215 -4.2217894 2.695409 6.818714 0.29890114 0.96029097 0.562444 3.835037 4.1844144 1.6518885 -3.65516 0.41973376 3.5268893 4.271464 0.69278675 -1.9007146 4.8876295 -5.243511 -0.39228472 4.333591 0.427404 -8.69132 -0.9548791 -1.9636745 0.55392176 5.8520865 0.77070296 0.71879864 -3.9725864 0.6916969 -1.3876529 -5.169878 -2.6859453 2.606989 -4.604327 6.5130167 3.1496317 0.62013376 -1.4470366 -0.6802038 -2.106038 4.2838492 -2.9098938 2.7853372 -0.57976526 2.226306 -0.35791552 2.5004668 1.3659828 -0.4347288 -2.2437294 0.87648165 -3.4575818 5.0844793 -1.2992834 -1.1439 0.45957947 2.5565062 -1.7073412 6.582135 0.5768038 -0.6890136 -0.36258137 -4.158839 1.2481277 -0.7384737 -2.6176183 -1.075279 -2.5491617 1.0951693 -4.3281956 2.9658313 1.7761397 1.7563179 1.7007822 1.3109896 -3.5806606 4.5013185 0.85578 -0.44464272 5.8421855 1.6989579 5.362014 2.6832502 2.5064735 2.263551 4.501226 -2.243205 -1.616618 -0.006601259 -9.420488 -2.9409864 0.7115792 -4.6306305 -3.0353754 1.522348 -5.910613 0.8932675 -3.2924516 -0.7483749 3.8960805 -1.0499833 0.19515322 -1.3085306 1.3400711 3.020787 -1.1923664 3.413087 -0.40129572 2.1510568 -4.440275 -1.9016478 0.7784332 -0.5389078 -1.5510697 2.069781 -0.842522 2.0384946 1.4021937 2.5485919 0.6869911 1.0655274 2.6403246 -0.14284502 2.9186444 0.9492117 -5.4675627 0.6737727 -2.5251763 -0.5593046 -2.0706553 -2.6121523 3.2084682 -1.0900086 0.55352235 0.62669957 2.2975147 -0.2230359 1.874547 0.44505382 3.023916 1.0756435 0.5953516 3.8426268 -1.4865214 3.5430176 -0.84863985 -0.37570557 -0.9920447 -0.5016738 -2.749938 0.15835239 1.1447778 0.8375808 -3.558487 0.5737916 0.6197108 0.23540986 -3.583774 0.80928564 -1.7828354 3.2632499 -1.7741649 -0.63027847 -3.6655946 0.25600484 1.234576 -2.0495164 -0.77343005	2,5,6-triamino-4-hydroxypyrimidine is a member of the class of aminopyrimidines that is 2,5,6-triaminopyrimidine carrying an additional hydroxy substituent at position 4. It has a role as a chromophore and an antioxidant. It is an aminopyrimidine and a hydroxypyrimidine.
71464514	5.1622653 14.820283 2.8269289 -4.1490154 3.8582883 -17.200111 -3.3803613 12.42271 8.769988 8.523051 11.605861 -10.425087 -4.517559 11.32977 6.255381 -7.399681 2.1538017 -2.2259421 -22.070562 6.5893526 -12.825882 -11.866773 -16.698845 -6.350687 -12.989713 1.7150373 -0.8085102 11.177175 -2.5491672 -9.366518 0.16146101 0.8031117 2.9171758 5.1353 15.933219 3.1180134 3.5108612 9.892425 2.220963 -4.299261 -8.3430195 2.4536555 -3.885821 -6.586543 -9.43203 2.1767209 6.440521 -0.31849313 -1.1104412 4.7464323 16.370249 -5.7351017 10.827401 7.9874077 13.872849 -5.2053757 -2.1761277 -3.6941922 -10.144737 -7.7736607 5.2451468 -5.942435 4.7759714 6.0013447 -3.8637757 1.8909184 4.5630474 -0.3263523 5.089576 -0.99323106 1.860941 3.9926553 -14.89758 3.7170742 -1.8779147 2.2228656 -14.895703 7.451664 3.8695512 1.2409596 -4.3978543 -7.7000985 -1.2621405 2.5801485 -0.5591096 0.09345901 11.876874 3.047603 8.846065 -5.9514923 -3.5969944 -2.4142528 5.0914793 -2.2025955 -6.400719 0.14574808 12.345859 -1.2928139 4.33622 -1.2333267 7.051719 3.5396852 -11.246985 -1.2551453 -0.12071243 -2.0063899 2.9405148 -2.8220263 6.3720655 12.226655 -11.873303 -1.4810587 -5.2116327 -2.582791 14.319371 -1.842962 -2.0039659 0.033232808 13.439378 8.849363 15.204814 -1.7859676 -18.222055 1.7506108 9.234202 -17.054737 21.60698 11.555311 -2.2085674 12.950112 5.159043 2.6776068 -14.684811 13.177323 20.166393 2.7489622 8.793713 -1.9068594 18.672123 13.607391 0.19903961 -3.9292042 0.8046916 11.119018 16.686745 -14.312111 -2.1770024 18.506683 -17.059967 1.796055 9.946339 2.7861447 -20.671913 -0.33934432 0.7819402 2.5417595 13.462484 14.5281105 14.92214 -6.8629093 -8.542848 2.5669193 -15.652559 -6.399729 5.292605 -10.270004 19.13338 6.4942374 -11.361605 -1.6955441 7.159914 6.91426 10.143274 -6.8843317 -1.2168453 -4.644015 12.383632 4.9143133 7.6175427 0.09519218 -4.103671 1.926872 -4.377258 -4.6843643 6.4453425 -2.2195818 0.23348628 -3.1157672 -0.13445023 -4.393529 10.143348 7.684276 1.8012298 -1.1008536 -6.115548 2.0219119 1.1899838 -5.2141004 -3.709176 -0.15901923 -3.9647424 -6.152734 8.251974 13.5894165 4.265505 5.005483 0.67789733 -4.0675473 10.01081 10.233147 -0.40923178 1.9924803 -1.9657161 4.455245 -3.251537 6.734798 3.6536555 5.7395473 8.214716 -1.0705329 -2.5193248 -10.581769 -6.8639145 3.6722403 -7.2933164 -7.5302486 -1.0408431 -4.1957917 2.8407648 -3.3865285 -3.8493607 8.1040535 0.13886374 -3.0683773 0.44182047 0.0261221 10.982924 -5.2274694 -2.8298671 -5.4857464 3.2348502 -3.342168 -2.8676922 -6.2472405 9.231662 1.6150887 1.5398507 -2.6880713 -0.3776694 -1.9184295 5.6003137 4.309418 6.68732 0.1406862 0.6870504 6.808675 -0.64408433 -14.708793 -4.7409825 -2.9039297 -3.7260618 -4.6090984 -0.38426733 1.4145958 2.3200636 -1.7357807 0.5846431 4.040136 3.6014266 -0.90527785 -0.13481903 5.2796497 9.756093 -2.643764 17.037752 4.4971395 4.082979 -9.010145 2.222018 5.735724 3.0175993 -5.7496996 -6.88009 -1.2610743 7.611868 -9.992253 -0.71826607 -8.031759 4.8127112 -2.9784775 9.166737 1.9150221 8.958234 -5.513224 3.6402276 -8.413787 -5.3562083 5.664722 2.2431517 5.6412096	N(6)-(dimethylallyl)adenosine 5'-triphosphate(4-) is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the four triphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-triphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-triphosphate.
3017884	-0.09242137 2.9623237 -0.83333564 -3.6406922 -0.256023 -4.857866 -0.0811076 3.345008 -2.2120311 1.5204989 0.8321858 -5.54011 -0.66566586 -1.476269 -0.87834036 -2.4062972 0.31157815 0.97220325 -5.7780447 2.1190543 -3.411695 -3.9264567 -0.38154888 -6.829186 -1.4437681 2.5570078 1.5254946 4.182267 -3.0987616 -4.15381 -0.6881975 -2.5404844 0.15307271 4.8562346 2.6803694 4.306668 -1.8350177 6.8627176 -0.8587759 5.1374354 -2.876538 -1.1641012 -0.29936194 -0.69312894 -6.4854035 0.53141373 -1.053582 2.0214696 -0.8789974 4.5336547 3.1672752 2.4355764 2.556586 3.7104127 2.3966699 -1.8883607 1.3265474 0.22615014 0.63684136 -2.3596067 0.4251503 -6.215676 2.7653143 5.9032774 0.059193797 0.50492054 1.602848 -0.15617321 1.6820605 -0.23158649 1.6791388 1.8673799 -3.138379 2.5230143 -1.7744616 -0.98940474 -1.6662829 2.3630567 1.1767431 2.0658565 -3.9948356 -3.00073 -0.14420904 3.4595685 2.06863 -2.5648794 0.55267173 2.9485393 5.2593875 -1.673134 -0.092132226 2.5325198 1.7009631 1.237746 0.49288246 0.4666739 -0.01714921 -1.3711556 0.23609045 1.5065439 2.5011733 1.0286298 -3.8583817 -3.067986 -3.0964203 1.5440195 -2.2938328 1.5305296 0.52411103 4.0517383 -2.5318108 1.1028106 -4.6688056 -0.9165342 0.22041789 -1.3849295 0.35966355 3.3229134 1.7082618 4.6752887 3.7112372 1.9701934 -4.115956 -1.2391639 0.6717715 -4.6247077 4.211315 5.9409823 -1.9062511 1.580901 5.36268 -1.658499 -3.191845 1.8541541 3.9503574 -1.7418001 0.5529335 1.4349785 9.738448 -0.40071788 -3.5652583 -0.17689288 -0.19330125 4.055335 6.508549 -8.457072 -2.7281723 4.5332804 -3.5158 1.7036858 1.6311655 -1.1286912 -5.507533 1.6912148 -1.3021567 1.8918827 5.442746 5.5349655 7.3607197 -0.56698084 -6.904417 1.1328819 -2.014352 -3.7353315 2.3359766 -1.8867843 6.375861 3.5724463 -2.9313006 2.9577749 1.3073338 4.066676 1.6250625 0.6153568 -1.2245479 0.0027783066 7.998256 4.170063 -5.4466634 -6.529103 1.9620401 -1.4726131 -4.624067 1.6394153 4.4364715 2.837097 -3.1204195 0.7071815 3.0560343 4.6771193 4.1448426 6.4357567 -0.5060833 -0.84934366 -1.2422289 1.4419737 2.7614992 3.3582487 2.4451401 -0.6744842 -4.644841 -0.14794457 1.6615095 3.4793172 0.2021768 -3.5784395 1.3596091 0.29441112 1.9693506 1.9623907 0.32860196 1.0003934 1.5441347 -3.9818377 2.213609 -1.2925342 -4.9518676 -2.1679268 5.1636252 -1.9326854 -1.7205771 4.0002413 -2.9239643 4.2492924 -9.12155 0.6724971 -2.5187676 3.6251156 -3.7985806 3.5172353 0.62987745 1.4383906 -3.4213412 -2.7251797 1.1421773 0.26224855 5.5393405 0.3621559 -3.4666932 -0.7280693 -0.03618795 -0.6832889 0.24179614 -0.74344957 3.266182 -0.9742426 0.035239995 -1.0648458 -3.397602 1.5917962 5.2679725 0.5743727 -2.049436 1.929614 -0.65619546 -1.427593 5.102813 -3.3889494 -2.516574 -1.6202167 1.0995828 -4.793198 0.2643655 -1.6173344 1.172208 1.0646276 1.7689447 -3.2597003 3.6479392 -2.9467757 -2.1945136 -0.3192245 1.8867104 2.5915043 2.4527748 4.6008244 -2.8585405 -2.6804707 0.51698035 -2.2305708 -4.221289 0.67851055 1.2141263 -1.3277357 4.156308 -0.009447582 0.41519502 0.06212306 3.8490958 0.76598406 5.4756913 -0.72513443 4.1753597 -2.0654476 -0.16537929 -6.15689 1.8698034 -0.48610446 4.393504 3.780724	3-hydroxysebacic acid is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a sebacic acid. It is a conjugate acid of a 3-hydroxysebacate and a 3-hydroxysebacate(2-).
440463	1.1393739 16.309126 2.3551798 -3.3033068 3.806337 -26.45911 0.76838195 10.531374 10.146333 6.27346 7.016561 -13.962923 -6.2087665 9.197354 2.0537422 -6.030262 5.241788 -1.3297553 -32.38169 14.447372 -13.856039 -18.411253 -13.253862 -13.875632 -12.156831 3.787202 1.6580234 14.897199 -5.547052 -12.664672 1.3378736 -4.5267606 2.9374864 13.430623 21.862852 6.219413 -2.7873273 18.74388 -1.0140625 2.275466 -10.784747 3.2422872 -2.990718 -5.0715547 -15.883581 -0.58039623 0.95076394 7.344104 -0.15933757 18.488567 18.060501 -1.185393 11.878179 8.692364 17.43696 -8.537021 -2.3737836 1.7228453 -7.98481 -6.701582 2.9763737 -13.186562 7.150603 16.436905 -4.138426 3.1297092 4.3546267 2.853292 6.296788 -5.0460477 2.7347636 5.507201 -18.185877 10.578483 -2.334141 -2.726846 -19.86984 16.451918 2.8261516 6.543348 -13.218076 -11.280709 -2.0053601 7.853113 2.799712 -4.7331696 14.977335 7.049734 18.506927 -9.968778 -1.3149023 1.8894691 6.216659 3.986525 -5.0585203 -2.0708804 12.806309 -1.6096756 5.480232 0.7436545 11.751754 5.7069607 -19.875217 -3.6960225 1.8259529 3.6867664 1.8197578 -0.5258283 4.024177 17.755695 -14.009406 2.1336734 -6.460484 -2.161368 17.056131 -7.030958 -3.3530579 5.2630954 15.981543 14.006584 17.974066 3.6329894 -23.564278 -4.3975043 11.390446 -26.9434 26.646877 18.242477 -6.7443147 17.42711 12.213468 1.8162429 -19.961458 20.882605 30.581314 0.67004186 11.581151 1.4454573 27.040045 16.590307 -7.235079 -2.54127 2.0240548 11.069201 32.968876 -18.727247 -7.8019 27.436245 -19.61529 3.5029972 14.572625 3.4372613 -24.627474 3.7614696 -3.9576023 8.63444 24.549862 19.841356 28.156416 -8.120563 -22.113094 2.0677218 -21.582714 -7.744118 10.427132 -7.961613 35.60681 13.698797 -17.187492 2.1986973 11.295664 17.200037 10.805221 -3.4693127 -4.0572147 -3.3093946 26.85923 14.90351 -6.025244 -6.6727 -6.091727 1.363149 -13.2681265 0.31970122 10.458693 -1.641351 -0.8215418 -5.680425 7.004125 1.1914327 13.096981 15.023086 3.221793 1.9630928 -2.5396307 9.264851 5.8268313 1.5592391 -0.89601594 2.0943267 -8.923241 -7.847412 10.220017 16.896883 9.625771 -0.64099646 1.3669479 -2.5415113 5.5295324 12.223673 2.6211002 -1.5267358 -2.5787094 -3.8706112 -3.7846093 7.8912497 -6.8305387 2.2280357 12.604469 -7.745533 -6.8913198 -3.2682855 -7.534001 10.228714 -18.583624 -9.194885 -12.7089615 2.0119648 -0.687774 4.6944113 1.3449104 8.099599 -2.4918647 -1.6114211 -3.3918152 -0.5091654 19.590834 -1.7049123 -14.481572 -6.2778316 0.37542912 -5.145215 -1.1718392 -5.810045 12.664814 0.7991102 2.8975604 -8.581144 -5.7506127 1.772858 11.830953 5.774913 -2.3491037 5.3773236 3.3143592 8.356407 3.473968 -21.15734 -10.003128 0.8267494 -4.3956313 -9.554686 -1.2281798 -4.1184034 5.49213 -4.47147 5.7650266 -0.22872472 12.116391 -4.9912057 0.17297494 -0.32852095 4.9380264 -1.005861 18.892439 18.494448 -3.6552896 -13.423897 8.493225 3.0777888 -3.1602914 -7.343605 -5.1514106 0.53656703 14.414756 -9.462998 -2.1934264 -7.4811068 14.093045 3.1299255 9.992384 -6.4322267 22.644463 -6.560719 5.142156 -20.093983 -2.5920386 -1.7429545 9.338321 10.353681	UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).
4488497	1.058813 1.0457401 -2.663539 -1.7882905 -2.5859544 -0.92612934 -2.481793 0.35410935 0.374741 4.12964 1.176937 -1.4030918 -0.48006183 4.9948983 -0.042846486 0.46421143 4.91372 -1.3418872 -4.099055 2.492542 -1.917106 -4.438535 -6.0390077 -1.5821147 -3.5166335 -1.0195227 0.20646632 6.63461 1.2131585 -1.4199568 2.049645 -0.34588063 -0.23302686 1.7196952 4.8149834 -0.08028993 -0.7941999 2.555168 -1.7790332 -0.75454634 -2.547585 1.806539 3.679926 0.54100204 0.5228088 -2.8266525 1.8680277 -1.506251 -1.067764 3.2743638 3.645767 -2.2846982 2.854621 0.5428857 1.6860306 2.162015 -0.72446924 2.3093784 -1.0338795 0.5267662 1.7063183 -1.6468295 -1.2271063 4.61756 -1.2638078 0.9797325 2.0337672 1.3932569 2.735428 -0.8541931 -1.0413817 1.685819 -2.6526935 -0.42899144 1.3020453 -2.7392578 -4.1467137 4.498198 2.6379004 1.4357028 -3.9158094 -0.7598042 1.2924333 3.269193 1.6958445 -3.3165038 2.917061 -3.1238809 6.03463 -2.3412642 -0.5172369 0.76724565 -0.7091084 1.531968 -4.083974 0.99106413 -0.0544876 -0.57899356 -0.011766404 -1.2470645 2.5390015 -4.1943383 -5.1829658 -1.2971852 3.2292702 1.6370289 -3.36228 -2.8620865 -1.3584123 3.450646 -2.096143 -0.34345382 0.21510565 0.44687676 3.1352966 -3.6197255 -0.29556224 0.6346441 3.6271951 2.6042418 0.21382014 1.1753922 -0.73986256 -1.312516 2.8191702 -5.7976456 4.6494718 2.0149703 -2.1060357 2.9483175 1.6883949 1.0847212 -6.3354683 2.8181307 5.399679 1.2297094 2.9133544 1.6005261 4.651342 3.829392 -1.6843975 -0.933268 -1.0166968 3.2360063 0.15801251 -2.7433932 -0.5879779 2.7423038 -4.654649 -0.36215156 -2.0653286 0.0044903737 -3.9581518 2.0034642 2.4560199 -2.2892551 3.5807662 2.0180907 2.6253886 -2.4548254 -4.240104 0.7865694 -2.661431 -2.3854175 -2.6081407 -1.5620728 3.5676937 2.5230522 -2.2961507 -1.6764406 -0.62938917 1.5565802 1.7701056 0.643188 -2.3438318 -2.206619 1.0135245 3.6661704 -0.4712711 1.6841574 -0.14258438 2.026096 -2.5197716 -0.50150776 2.131956 -1.2603562 -1.5876119 0.18512307 1.493731 0.60600126 3.2152584 2.1813614 1.8958074 -0.9123206 -0.20865542 0.22115618 2.6008282 0.3525581 1.4452692 2.0320241 -0.05839339 -0.8519256 1.8501014 4.170781 0.63825905 1.0690712 0.8811489 -0.7748804 0.3299584 2.3382826 1.1702741 -0.11760554 -0.46318778 -2.0426333 1.0601646 2.1849787 0.8951081 -2.3123288 -1.216357 0.012372745 1.9214934 -0.2559054 -2.3657596 0.7013072 -1.4812149 -1.292998 -0.8826389 0.89787865 -1.3882788 0.46930015 -1.0671296 -1.0087134 2.7483976 -1.3369343 1.1837853 1.8810712 -0.13686243 0.35878187 -0.8000968 -2.59874 -1.5124253 -1.7309606 -1.8171046 -0.19462904 -1.1723449 -0.8301748 1.1513035 1.4969426 -1.7241952 -2.4043782 2.4200728 1.7127838 0.1215178 2.485481 -0.672864 1.9336674 3.2870624 -3.1801903 0.15511426 0.046863288 -3.4822772 -1.122312 -2.6095188 -1.5265615 -4.5896187 -0.57626945 -0.15274544 -0.00049741566 2.741949 1.1791121 -2.291286 -1.5092521 -0.32826945 1.3715402 2.8530703 -3.4345844 -1.006981 -0.20157029 -1.3497114 -1.8385284 -6.7303553 -1.2565194 -1.0932378 2.40553 -0.33279088 -4.775823 -4.1762333 -1.5097407 3.9829009 1.1714957 0.5805161 -1.6852539 5.1176047 0.19052891 -1.1385248 -5.963946 0.9025623 -1.5533514 -0.94398165 3.6976733	6-isopropenyl-3-methyloxepan-2-one is a terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is a monoterpenoid, a terpene lactone and an epsilon-lactone.
90657909	10.044508 22.00674 7.627128 -14.011123 9.483895 -27.368996 -5.7015886 21.438778 0.15861872 15.573463 20.296183 -21.683311 -1.9478768 3.498004 3.4742517 -14.016118 1.646052 4.347317 -37.4112 10.401859 -26.762695 -21.361513 -17.266775 -28.443876 -18.290358 15.106113 4.644628 23.459206 -13.445303 -18.80931 0.32893118 -7.047077 0.8396836 20.053392 23.777246 13.319314 -1.776985 31.882551 -3.451415 12.126675 -16.380135 -9.552974 -4.3373265 -9.0748 -25.971292 0.64500725 5.0718045 2.7541943 -4.179348 13.860299 28.091831 2.8523443 18.432932 14.664911 22.542866 -13.017276 5.5317745 -3.162497 -8.09616 -14.431758 4.017412 -22.51415 10.504728 24.038517 4.385057 -0.5315473 6.5028906 -0.19680274 7.1413207 0.12329405 -0.28850794 4.635605 -22.528147 13.727828 -4.172859 3.0949788 -17.612707 12.059967 6.933179 6.8033533 -15.652054 -12.569999 -0.59366834 13.255685 4.896866 -3.709168 16.852232 11.508326 26.65134 -12.896524 -1.552102 6.046012 10.78336 1.1616206 -6.5973434 -0.3226049 15.303074 -2.2182372 10.62753 11.518115 15.004721 13.724863 -14.820616 -2.3713777 -10.96988 1.9293541 2.1974123 0.84920764 11.040009 29.850586 -22.677576 1.401417 -18.799301 -3.338544 17.047678 -1.2463845 -3.7391894 3.5363336 19.659397 21.17037 29.707214 1.377614 -32.302917 -1.3990631 14.052754 -35.041656 33.48469 25.358719 -0.7983141 24.672407 23.783297 -7.278039 -20.093822 21.5567 29.326145 -1.615569 12.4600725 2.7007387 37.647038 12.25241 -7.955692 -5.3089085 4.0716577 20.84197 36.51649 -35.13281 -8.594702 35.577038 -28.450123 4.2592278 18.02328 1.2505436 -27.50822 4.26211 -11.061925 8.618139 23.310207 29.719873 34.54209 -9.710574 -21.026564 4.5917373 -25.298538 -17.930882 16.442812 -10.222201 31.444185 19.667141 -21.52598 6.165857 10.33915 20.548111 9.241078 -6.781887 -1.0492246 -7.5377207 35.32449 14.244408 -11.514003 -19.817373 2.8509235 0.87027246 -11.2875185 -2.1355312 18.044502 5.02149 -5.117094 -2.088462 9.899585 9.126499 16.238272 24.859444 -2.1463065 -2.8637533 -8.659899 5.900872 2.3806627 3.2488139 2.1358428 -0.34920937 -15.966225 -12.0607815 14.047341 20.1697 4.9953303 -4.6115007 3.5146587 -2.6429298 13.272737 13.811537 -1.3130991 1.5740004 5.232541 -5.045158 -1.779724 9.241992 -11.724305 5.771472 20.77519 -4.6046343 -5.8239536 -2.7874742 -12.625044 11.07033 -34.033825 -8.744376 -8.682055 -0.019511804 -5.793373 6.1644006 -2.355907 14.978547 -11.008951 -10.827521 3.0463395 1.725486 28.896381 -3.9248717 -5.3893013 -2.6669598 6.7578483 -3.8253248 2.5015779 -9.963129 17.200361 3.2047052 5.55717 -8.927265 -7.4684043 5.8987813 19.228731 6.6390758 4.7514853 2.6947486 -2.2336445 5.2632403 10.385117 -26.300875 -11.484371 -7.6997585 0.46493554 -13.389691 -2.2646334 -7.9758415 12.751866 -3.9501958 5.634087 -3.652943 17.39384 -8.974428 -4.9999714 2.049419 14.427114 1.5484331 22.760092 14.949635 -4.9561267 -18.072306 7.869985 -1.1872561 -2.6625268 -8.995336 -11.884726 -2.1104355 21.854645 -4.5993156 1.18669 -7.5620165 13.093707 -0.06776804 23.956398 3.4291222 19.78094 -6.7212586 7.070362 -24.86769 2.537329 8.455654 10.034727 13.028775	(3S)-3-hydroxytetracosanoyl-CoA(4-) is a 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-hydroxytetracosanoyl-CoA.
13755572	-0.34271216 3.5797794 -0.9552747 -1.2698076 0.5354849 -2.3507998 -4.4188924 -0.114391446 -3.2441418 2.734211 5.146994 -3.9529173 -0.15657361 6.9076037 2.951385 -0.1932547 3.9310653 0.08112387 -7.4079614 4.8646355 -3.7786884 -2.6320932 -1.1130507 -4.4037023 -1.6474289 1.5576048 -0.6834212 7.01824 -0.35876533 -2.9498491 2.1486776 -1.3745962 0.9921868 4.82789 3.5544462 1.7221779 0.21164185 3.6697638 -1.2023729 -0.42077923 -3.0121944 1.7442695 1.389754 -3.111297 -0.22687855 -4.38922 3.7323713 -2.7555084 1.1594204 4.35901 3.8694408 -1.3672912 2.89039 1.2138677 0.6312721 0.79539603 -0.5959722 -0.2356044 -3.6274362 -1.0686278 -1.0330502 -1.1619359 0.08806613 5.4675255 0.44755483 -1.0482106 0.35073838 1.3379521 0.12287759 0.23037612 -1.4922051 1.6454731 -3.0043466 0.4994266 0.9215467 -1.8400441 -3.9641354 6.6165805 4.0820866 3.959915 -2.4651942 -1.9628365 -0.5500603 3.3489149 1.2171025 -3.3528287 0.51585555 -4.1746054 8.893506 -2.7238755 -0.26404712 -1.471162 -0.6480452 0.8145947 0.23745596 2.419125 -0.4668368 0.5684327 0.50070196 -0.4663162 0.8764757 -4.3349905 -4.618703 -0.78458023 3.0801022 2.4031508 -0.5157218 -4.4799314 -0.70220214 3.804228 -3.5704367 -1.9162776 -2.2734997 -2.1102188 5.48947 -4.5862775 1.8127928 2.0730286 1.8092145 3.7854617 2.0672932 1.3681984 -2.1586475 -0.06573051 5.8376036 -7.167231 6.085707 2.910409 -2.1976755 4.7891574 4.3732677 0.751706 -7.3663025 3.832667 6.577924 2.3160403 0.33902204 -0.4380322 3.7229936 5.435849 -3.2249641 -0.8313911 -1.432356 2.663144 3.7455292 -4.1579876 -2.4455965 3.1200964 -5.564253 2.7140338 2.6883738 -1.2513766 -6.9791427 2.9288716 -1.9186981 -0.5497736 5.433422 0.51875985 3.473131 -6.2076297 -5.1749763 -0.4081025 -4.5092816 -2.2807543 3.1130486 -2.4162745 6.0232973 4.7074018 -3.6144283 -1.8167938 0.08678229 2.3439972 2.416253 0.56537676 -0.06361966 -2.2554958 1.8944123 4.249657 -4.815498 -1.6046407 2.9968228 0.5425846 -3.3199723 -0.098178454 3.9897497 -1.4032693 -2.094271 0.90277815 0.121189974 1.911738 2.3942184 1.1561562 1.0045453 -0.8073385 -1.8743877 -0.65747815 2.1281297 -1.1919745 0.8428823 0.99191153 3.2046583 -3.9900098 2.8452473 3.9956708 0.9801404 1.2134289 -0.45940217 0.5341953 1.6931121 3.2501664 -1.5751164 2.6835473 1.5786066 -2.2507465 3.0193212 2.3387873 -0.69434553 0.547313 -0.9747089 -1.0042068 2.686935 -3.8212106 -2.9465597 0.2026884 -4.289099 -1.5800165 1.3734224 -0.82694715 -0.25053486 -0.97325253 0.12660794 2.7354765 0.37008882 -2.3062499 -0.4976844 1.7788135 0.046624668 0.62239325 -0.36221266 -1.2659509 -0.9572625 -2.656618 -1.0693905 0.23886509 -0.79017144 -1.116413 3.168564 -0.057511464 -1.7458018 0.25788385 1.8974572 2.9019666 2.8864155 1.67156 -1.8120562 -0.16743997 3.6381235 -4.2457223 -0.17142108 -2.1844954 -2.6529088 -1.3131323 -4.783124 0.111199066 -3.7878516 -0.9643432 -0.5551784 0.178037 2.9291472 3.0508606 0.2412806 -3.1785328 1.1916405 3.8052979 5.619652 -3.8883939 0.7423722 1.2216057 1.0080783 -1.6943848 -7.035979 -4.514067 -3.4644089 4.2805734 3.6142066 -2.7831147 1.600938 -1.200557 4.3896155 0.18006769 1.3431168 -0.4533291 6.435109 -1.7385215 0.7691945 -5.1601367 0.3253004 -1.6345987 0.19550653 4.835032	(1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin hydrochloride is a hydrochloride obtained by reaction of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin with one equivalent of hydrochloric acid. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has a role as a dopaminergic antagonist. It contains a (1S,2R)-5-methoxy-1-methyl-2-(propylammonio)tetralin(1+).
51351757	7.4276485 11.736092 -3.9381666 -8.544069 -4.1768994 -9.654651 -7.770969 5.204565 -1.1513166 11.602823 12.05965 -12.514687 2.085378 7.491955 -0.98173654 -5.4972315 13.934181 1.4434743 -14.647053 10.209708 -12.674918 -12.655174 -13.611636 -13.352821 -9.337848 7.675064 5.1433997 24.04004 -6.772018 -13.366182 -1.3204029 -3.9200418 -0.22462985 14.424848 14.111859 6.360915 -3.3663297 14.727657 -3.665459 9.905708 -8.575366 -1.6476836 12.640808 -2.9938612 -10.945252 -4.728219 4.366132 -2.703363 -6.5533476 8.256358 13.610695 -1.5454285 8.565909 6.5328326 5.84479 2.876635 3.3836865 2.762157 -1.0006574 -2.2363715 3.7122757 -10.314191 -2.7772133 15.063468 -3.1120882 0.75886184 5.0703654 6.488687 3.6734214 -0.023927987 -2.5892534 3.6287875 -7.8496404 1.545202 4.8550553 -10.03179 -6.0423193 12.459636 9.70662 8.870054 -10.923996 -10.068921 -3.698561 15.08444 7.415188 -9.196106 2.9504294 -0.77241534 24.272148 -13.676845 4.5424314 3.8034556 -0.9930287 8.589584 -5.7707624 5.0345225 1.7251358 -3.5848596 -2.6278558 3.120989 2.8854933 -8.671073 -13.8265505 -0.078334 0.3987875 5.0729556 -7.977889 -11.592146 -6.2408032 19.452858 -14.11961 3.7832875 -3.36854 0.67771226 7.937935 -5.8756957 -1.802187 0.85645247 7.8383293 16.06294 7.5978017 3.6924188 -9.278106 -6.0886693 12.356813 -20.850002 20.636753 12.385202 -1.8173845 19.040936 15.553639 -2.311906 -16.265272 8.8485365 16.57001 2.1677697 9.123871 8.697982 22.061932 13.343694 -8.213971 -0.5233206 0.59091127 15.020341 8.275439 -16.064447 -10.962315 15.94829 -9.910864 0.2733007 -0.22057876 -3.8274302 -12.056813 3.5101264 -0.88571084 -3.2472312 12.725107 10.60957 16.450188 -8.670215 -18.60451 4.058473 -17.38365 -11.313153 -5.5127788 -9.132256 15.293468 9.881791 -13.244518 0.50521564 -1.4868071 6.243309 3.939311 3.5131037 -3.123718 -5.7811246 9.226882 15.210142 -11.975772 -3.108406 4.5063996 5.976489 -13.136851 1.8631272 11.467519 3.8800585 -6.661272 4.4335074 2.8356895 9.222669 13.618659 15.476929 8.699935 -8.493904 -3.5037632 2.5454645 10.718288 4.921354 4.8762445 2.2579672 -3.63279 -6.624102 9.575162 14.092991 3.1993647 3.5538006 7.046745 -0.10201725 2.8412642 9.569961 -2.020211 0.21482855 2.1020644 -9.171776 8.685744 2.9074943 -7.959282 -8.835651 2.2915504 3.811814 7.0195932 0.42490393 -11.49526 4.8120184 -13.586864 -4.4680552 -0.20772743 1.862108 -6.894526 5.0969543 0.100676 1.0285734 -1.4368913 -9.420626 3.5591707 8.1262245 11.41125 0.96574354 -0.077195816 -6.7915015 -3.847281 -6.013959 -6.110403 0.57143074 -5.653425 -5.0835457 7.7100077 4.5543194 -6.180215 -0.12571535 13.638434 3.2886362 -0.7726376 0.4911969 -5.2515593 5.235122 15.466801 -9.995672 0.01752787 -5.071882 -4.443377 -7.5408044 -9.391963 -1.8448274 -6.045166 -5.8020205 2.6203256 -2.8016593 13.968751 -4.2845974 -5.134007 -1.9616078 3.2649853 16.878428 11.945757 -0.16114515 -5.7517138 -6.6590486 -3.0888753 -13.570476 -19.493689 -4.8275604 -3.0901632 0.41973758 8.391824 -6.7321024 -9.958464 -0.4434126 16.24079 5.2852736 12.650328 -1.8114965 17.868698 1.1620774 0.8671248 -19.703817 9.176988 -3.0627525 4.7325697 10.6401825	2,5-dioxo-1-pyrrolidinyl 6-(6-{3-[(progesterone-4-yl)thiopropionyl]aminohexanoyl}amino)hexanoate is a steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a steroid sulfide. It derives from a progesterone.
686703	-1.1901077 3.6324823 -1.4303459 -1.9976234 0.51519996 -4.9001727 -3.23311 1.4535626 -4.0481353 1.668582 1.8061185 -3.6619062 0.11437898 1.0691025 0.71472245 -1.6289203 0.18470228 -0.22688329 -5.028333 3.121394 -2.7614586 -1.6511514 0.19703928 -3.5098069 0.12918872 -0.22583961 -0.49388355 2.9564269 -0.96744335 -3.7781277 -1.4189445 -1.5416714 0.84253585 1.7371707 0.29129243 2.5780127 0.36642244 2.3120909 -0.3303573 2.2927985 -2.9825938 1.889155 1.4855863 -0.8270692 -3.7919807 -0.8175607 2.3179538 -0.7299051 -1.3034277 1.7572159 3.5038946 1.3248452 0.67766315 0.80785227 -1.6530952 -0.69923615 -0.2966828 -1.9619461 -1.9077833 -1.0195664 -0.3727158 -1.3188215 2.0143826 2.653008 -1.5607964 2.3211322 -0.006378472 0.5156062 -0.9962048 1.140253 0.25220376 3.3166168 -2.2420022 0.59513426 -1.2993006 -0.71539164 -1.4454064 2.7534194 1.2031479 4.1092443 -0.33081943 -2.157556 0.4031133 1.4929175 -0.4594724 -2.4536722 1.0927497 -0.67504686 3.5477712 0.21064621 -0.888723 -2.9757075 -0.6345357 2.132689 0.07692726 1.2827443 -1.110725 -0.58217186 -3.9339948 -0.5570539 -0.24613646 -0.6175912 -2.026341 -2.5313773 0.7460557 -0.016717598 -0.8258539 -1.3216872 -0.02117204 0.31691685 -1.1077049 -3.075004 -3.7307422 -0.95610225 2.4030423 -2.1319022 3.0913439 1.9156153 -0.058940053 2.6281168 -0.11187197 -0.32500124 -3.5854735 -0.81524724 2.8259568 -2.907288 2.2142231 3.9875944 -0.077387646 -1.0784225 3.8967779 0.39016637 -3.2429214 1.2885146 2.27762 0.38975143 -2.6135254 -2.4216254 2.4820323 0.25533482 -1.4201221 -0.018553779 0.1869936 2.4588594 6.8143334 -4.2362037 -0.6797807 1.4919145 -2.8089905 1.4256299 4.6956887 -3.5090392 -6.0790176 1.3883356 -0.48549634 1.1761699 2.60225 0.910255 1.4985452 -3.6930718 -1.7548406 -0.4341319 -1.7114736 -1.9846023 1.3480725 -2.102669 6.7654047 1.9466938 -1.1132917 -1.4031441 -1.0503954 -0.23004594 3.6933334 0.7782679 1.587285 -1.760687 4.7037377 0.5595679 -4.450343 -2.7688456 4.412489 -1.0698901 -3.5368018 -0.51536804 3.3214667 1.9660894 -4.235942 0.9533586 0.49560452 1.1860256 4.909061 0.5987015 0.013192762 -2.3678524 -3.174939 -0.20488186 3.139297 1.359773 0.34192115 -1.0822333 -1.5840685 -4.125334 1.3586253 1.9810629 1.1500732 -0.45377278 1.4462183 -0.7686394 3.6555903 1.9101784 0.71686584 3.2025132 0.2632104 0.6321052 2.6338289 0.12459948 -3.1179235 0.90951115 1.3262019 -1.681045 0.6003173 -1.794975 -2.893118 -0.045442194 -6.1078744 0.8398723 1.2070454 0.4842954 -1.5469561 0.36527935 1.4610428 4.822353 -0.24153385 -1.234087 -0.5502593 0.47929758 -0.019204244 -0.036910944 -0.43473563 -1.2129043 0.069902934 -1.4652947 -1.1694645 0.32607037 0.0742243 -2.365124 0.11382511 -0.5226227 -3.4838095 0.8831862 2.2638016 3.4672902 0.3130578 -0.33390847 -1.9693156 0.5746949 3.2598352 -2.5364366 0.37047985 -2.0346956 -0.9073826 -2.3290153 -1.9173545 0.6032012 -1.4319273 -0.468029 -0.049025 0.3773352 1.412089 1.0659366 -0.44274092 -0.5884556 1.4064984 3.7131085 5.03189 -1.6402462 0.567631 1.2190553 -0.91874945 -1.4711041 -4.083416 -3.5379267 -1.3688655 2.7168179 2.293772 -1.31584 2.7537973 0.26525474 2.3207583 -1.3493042 3.0982854 -0.27612787 2.982773 -2.2427576 0.18490452 -3.9029396 0.6388634 0.6734216 1.3423756 2.6911597	(R)-3-amino-3-phenylpropanoic acid is an optically active form of 3-amino-3-phenylpropanoic acid having R-configuration. It is an enantiomer of a (S)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (R)-3-ammonio-3-phenylpropanoate.
86289204	8.460316 19.290718 5.2505956 -14.598579 4.8306017 -27.592005 -3.8907163 18.347538 2.8226984 14.122524 17.10673 -22.90036 -1.9940689 8.825014 3.9290645 -13.213817 1.8077748 -2.9447951 -33.097908 12.714628 -28.031853 -20.277662 -21.378923 -21.930153 -20.022245 9.052826 5.487329 24.20635 -11.647095 -18.274101 -0.20821214 -4.582744 -1.3392177 19.660118 24.742413 11.401255 0.6787371 20.24135 -4.705602 8.729339 -12.372784 -4.7646055 -4.7989345 -10.310378 -23.648739 0.25232038 7.7483425 2.2258625 -3.0226898 12.544874 24.73864 -1.5449202 14.151002 12.465145 20.37706 -8.289433 5.709202 -2.6213903 -8.8657 -13.74642 2.7889757 -18.881699 13.159895 20.824316 -2.6080673 2.1912658 10.752286 2.6368039 5.443151 0.9255631 -0.87668926 9.840265 -24.9104 7.834349 -5.006061 1.5623524 -20.815432 11.260768 7.3734264 9.8199 -12.690541 -7.80551 -2.5220716 11.301674 4.298566 -6.118205 16.09296 9.435234 24.703962 -9.5652075 -4.9196167 0.34571844 6.1806664 1.5977106 -8.17537 4.8252726 12.835621 0.7581771 4.3382792 7.144476 10.589703 11.126233 -12.195266 -2.509747 -5.4371195 -2.0534363 -2.9294133 -0.594204 5.942284 26.212894 -21.766855 -7.237098 -17.235508 -1.8499793 14.828668 -1.5266142 -2.1143484 2.9492617 16.599709 18.898619 23.289366 0.9530227 -27.378164 1.7143013 10.064779 -28.552885 33.760357 23.199203 -3.2083397 18.841269 21.786438 -3.1498966 -21.670341 19.835457 24.628387 -0.35363263 7.141446 2.5888298 34.696426 11.809332 -5.6193757 -6.2198286 2.8545644 19.376648 29.164423 -30.795004 -5.6744804 27.699999 -24.562616 2.8541276 12.530126 -0.955219 -28.483152 6.0218225 -3.789318 1.2955637 18.818855 24.089333 25.898815 -9.846278 -15.758107 4.086913 -21.364752 -17.150229 8.097359 -12.624182 29.417393 14.920839 -20.846281 -0.4487744 6.113178 18.508898 7.827836 -4.952409 -1.8134294 -12.278863 28.312967 15.85186 -7.8803997 -17.668531 4.839926 0.5129373 -8.16778 -0.80761397 15.37961 3.8788903 -4.122485 0.49231032 6.452523 7.3380847 15.844191 20.567606 -0.6922735 -6.8261876 -7.382791 2.5382516 3.0983107 -0.525265 -1.0641326 -0.56808543 -11.134269 -9.306541 13.411881 21.77294 1.9944543 0.4945154 5.276323 -2.6658328 15.904313 14.586289 2.0052311 -0.40188217 -3.0190318 0.9199799 -3.5889916 11.438514 -6.004739 8.38471 16.558205 -0.96378773 -4.7445393 -7.94139 -11.641472 8.107762 -26.156406 -10.160189 -6.9795895 2.2164974 -3.3614862 3.6764836 -0.04634402 14.688635 -9.466772 -9.879179 7.4802556 0.7590219 22.176315 -5.5879784 -1.798041 -5.068961 4.2875504 2.347658 1.6439034 -8.731928 15.096075 0.76544327 1.428684 -7.9722238 -6.7851987 -0.89579904 16.316437 7.5045505 6.769019 2.4194074 -3.8554494 6.616025 6.6050286 -19.865925 -5.581725 -1.0701196 0.21026796 -8.391487 -3.7784555 -2.4601328 11.323136 -0.06309728 7.222306 3.7192583 12.782771 -7.883127 -0.32744414 1.0763507 13.341688 0.17021753 27.268095 5.5339994 1.7792667 -11.307053 2.2744136 0.5142821 -2.566641 -6.1592917 -10.491045 2.363879 18.850649 -7.701111 -3.4913 -7.8028817 10.729299 -2.8389075 22.005919 4.276248 18.081345 -11.610005 0.41292828 -24.859884 -3.2664216 9.326137 6.354938 9.827247	(2R)-pristanoyl-CoA(4-) is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2R)-pristanoyl-CoA.
7329	-2.486175 3.5758927 -2.3063512 -2.6781638 2.9904456 -5.717204 -7.72422 0.6884293 -3.0678935 -0.15713365 6.431121 -5.826384 1.8605243 6.72838 4.2243977 1.6071703 1.9391575 1.0533842 -10.607321 4.483117 -4.2451468 -3.5006871 1.3789828 -5.9996376 2.0062406 0.5534322 -1.5638976 6.3448772 -1.6878223 -3.5540533 -2.369462 -2.0578911 5.038908 5.0892987 -0.70353687 4.7945366 1.4333136 1.3966557 1.6329217 -1.2647083 -3.2606456 -0.90501374 2.5048013 -3.815539 -1.2487969 -2.591853 8.086854 -6.0911303 -0.5899874 4.2678227 4.870377 0.79855716 4.4221644 2.4747958 -0.7700319 2.3318756 -5.4974127 -3.2904449 -4.0602117 -0.008400612 -2.827054 -0.4547752 -0.3333955 2.9377813 -1.4465337 -0.0068694986 0.106336564 2.3857768 -4.072618 4.2382255 3.2581506 2.626582 1.0671761 0.09952 -2.5262346 -2.1688101 -2.3891957 4.5992637 7.0402913 6.191811 2.628106 -3.0532784 0.25399768 -1.3145726 -1.0889901 -1.3443844 -0.56809556 -0.14071295 7.509427 -1.1442612 -1.5098684 -6.27773 0.24219295 2.4135964 1.823072 2.1905155 -1.5311444 0.7076795 -7.225619 0.64131266 0.4568316 -3.5084922 -5.7778797 -1.5683398 3.146342 0.6668694 -0.70432454 -2.0910642 1.1090561 1.148645 -2.95101 -4.9432235 -2.8063047 -2.566091 3.7665787 -3.4495506 3.038376 0.16421811 -0.48515826 4.4589744 1.8023074 -3.3159459 -4.65116 -2.5225177 5.638743 -3.3882487 4.061071 3.3288329 -1.3039875 0.5878686 2.9892197 -0.81753165 -7.0726337 1.6955378 6.5634446 4.7647 -2.3936903 -3.0756507 2.2759664 3.8112285 -0.87680423 -0.19265796 0.6816256 1.7447841 7.593962 -6.908239 -2.8788836 2.248426 -5.648215 0.78364056 7.225286 -3.4240289 -8.503608 1.327299 -1.1615586 1.2216265 4.4375353 -0.40229225 -3.044127 -5.2647476 -0.3823088 -0.79113454 -3.768702 -1.8298627 4.5952487 -3.9770603 11.211421 4.060139 -2.0287383 -3.1845074 -2.3339255 -1.395969 6.506188 -2.6099505 4.239067 -3.3697321 3.8736389 -2.509902 -4.6427593 1.8565683 5.7220626 -0.5185183 -5.673465 -3.5591826 4.531512 0.08443766 -7.379713 2.0589385 -2.0800567 0.46155775 8.464449 -0.40255213 -0.395939 -2.059885 -6.1076794 -0.86452407 2.1144576 -3.705247 -0.91113853 -3.3129268 2.7391405 -9.400962 2.8953152 1.230358 -0.058277562 0.05671853 -1.3873045 -2.5056176 5.3625164 0.75431424 -3.2583864 7.5593004 2.2957933 1.251148 4.9593925 1.2205734 -3.2958658 2.5095508 -1.561406 -2.506631 4.0935974 -8.2756815 -4.704241 -1.9436195 -5.5126653 -0.0050352775 5.6094823 -6.4079814 2.0914452 -4.2096 4.67405 8.352526 2.9164712 -1.9507349 -2.845054 1.0895464 -1.0912437 1.5562016 0.30672663 0.46802205 0.97525513 -5.3845263 -1.921231 2.3756664 -1.6159996 -2.2506557 4.7848544 0.01216761 -3.6495178 1.6682596 1.3746835 5.779373 3.2827864 -1.3807313 -4.468626 -1.8183964 3.1135268 -2.8195546 0.8365853 -5.328251 0.14359003 -1.867566 -5.5585017 3.368185 -6.2543936 -1.3909136 0.1760378 1.4443147 1.4179685 4.848126 2.9440312 -2.9865894 1.1668684 9.217729 8.718269 -5.306411 4.1235795 6.492098 -0.5374347 -1.1457176 -7.214984 -7.1599827 -3.582366 5.4875226 2.4458988 -0.55412024 4.010142 -1.2757066 3.6807554 -0.61807203 1.3282914 3.630919 2.9290793 -2.9186263 3.985273 -0.73659605 2.6377752 1.825289 1.3049235 1.0855302	Fenticlor is an aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine. It has a role as an antiinfective agent and a drug allergen. It is an aryl sulfide, a member of monochlorobenzenes, a polyphenol and a bridged diphenyl antifungal drug.
92136171	-21.082407 48.49286 28.487013 -5.669856 5.727469 -138.2312 17.08429 -1.6902363 83.47783 31.763905 -0.77582145 -33.39014 -65.30899 39.405796 36.777824 -23.045639 36.461422 -62.934776 -164.14122 79.94566 -40.56615 -105.39813 -80.293785 -36.266262 -62.026394 14.355117 21.226244 44.25026 9.933187 -43.655693 17.432512 -14.8903265 21.136053 62.005444 116.457 1.6283283 -36.256184 74.05444 18.645052 1.2861687 -74.885666 31.343834 -13.4948635 7.8956594 -22.172356 -0.7706362 -7.2117686 51.424538 -8.346804 147.92188 52.316635 -22.87421 71.86323 15.0213175 109.57897 -0.9232403 -26.462957 69.76284 -27.378223 -17.493664 32.19851 -50.883896 8.184614 38.529358 -45.23284 1.2591705 33.84866 25.998198 -2.7964933 -51.331825 5.096005 32.611774 -75.955864 30.718485 -2.0440798 -46.37591 -123.35814 77.880356 -5.551637 17.802694 -69.86584 -51.047073 -39.560234 21.339209 42.04212 -18.203056 62.80224 20.79917 58.821487 -23.744171 -9.858106 0.95582503 -1.9326403 28.827412 -15.33482 -35.597706 62.18843 18.797745 0.18357234 -25.70032 69.72661 -5.007686 -97.657166 -4.9416413 60.146492 28.226425 -10.920015 5.7555346 12.458417 39.980827 -52.42428 43.964283 24.039766 -12.720919 102.74474 -66.36624 -30.78688 38.582645 72.18592 58.008736 65.6788 25.182001 -79.90283 -25.418373 50.74636 -139.26393 117.36411 57.560658 -85.05912 58.482224 1.5886942 31.213778 -90.72177 121.124626 147.92444 31.645061 34.44037 -24.696583 113.13801 96.96731 -58.269814 -2.7318342 24.805613 34.058598 157.14659 -59.653973 -52.608578 117.54795 -89.222145 15.261123 60.18955 30.655397 -67.71979 29.420977 1.5357182 40.07638 129.12901 73.90852 142.11905 -29.381868 -133.11258 4.3788476 -65.096436 -4.3135815 43.62451 -19.86558 195.41972 56.10198 -81.11515 0.82725865 56.12355 78.055145 60.17619 -16.894415 -23.298243 1.1220833 97.317764 93.17961 -23.888834 -18.242834 -73.789635 17.601109 -68.304184 3.6313055 8.843815 -23.992567 18.63129 -56.351334 26.096365 -5.6392784 47.460228 36.95363 18.350449 47.250755 5.8609085 51.18566 12.979486 6.722272 15.9246 18.479769 3.1504574 -13.453949 38.383015 96.89711 36.91976 -8.400714 -14.845546 4.6946645 -5.3398185 56.80179 13.134978 -21.152042 -52.48827 -29.135256 -35.75637 61.026264 -18.096949 -0.83625436 35.537205 -40.15301 -15.733496 -1.1751076 -7.835897 67.264366 -30.67964 -65.31506 -68.9351 25.797905 29.746344 39.60361 -2.2479634 18.21343 16.86325 6.749959 -14.11749 12.743978 75.532 -7.1591353 -100.13132 -44.074944 -18.589315 -6.3196206 0.36948273 -22.089357 57.978638 16.173687 12.071134 -51.29207 -20.046782 -12.667791 24.57206 23.705986 -43.06432 38.17256 42.71665 58.05475 0.97082657 -103.64112 -44.485146 24.680197 -47.334244 -48.563683 18.139925 -12.242931 15.895503 -30.788416 48.456547 43.631824 73.61026 -18.963715 7.8433695 4.4682355 12.051806 8.500877 108.062996 97.530365 -13.569969 -48.513126 53.93232 47.479507 1.4713521 -18.430475 17.507061 3.563812 70.66783 -64.283455 -39.82983 -25.79821 85.68237 22.092707 40.999084 -43.47476 122.50008 -11.688833 33.837837 -107.414246 -20.522991 -25.661114 60.6823 28.118095	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide that is a heptadecasaccharide derivative comprising a linear trisaccharide of alpha-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide unit [linked (1->6)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
52940120	2.210234 3.6727717 -0.03140734 -4.0217876 -1.9523749 -3.3818927 -1.6188861 3.686614 -0.5622145 4.9856772 6.0356855 -2.8122647 2.0239198 2.6271677 2.0152602 -4.2793093 1.7213173 -0.055124894 -7.159612 -1.8445052 -1.2344627 -4.3632073 -3.9148269 -4.334057 -4.006785 -1.1344987 0.87338424 7.5691643 -2.88693 -3.4886198 -1.6597303 -0.4936389 0.94951355 0.9199213 6.16043 3.0005114 0.79072005 3.336996 -0.051402465 -0.8310923 0.9580264 -0.40772665 -0.64077586 -5.032192 -4.113028 2.4627318 2.028339 -0.28255397 -1.2155354 1.2091172 6.467976 -3.2140915 4.8853674 4.9531746 4.4346685 -2.0822566 -1.5805423 -2.5312912 -3.070246 -4.05436 3.3147316 -2.9573827 1.1397837 5.6244082 -1.7136371 2.5029702 2.2430327 -2.3010771 4.604245 -0.6245475 2.3476546 3.1062486 -6.853224 1.113961 -1.5244613 0.7299987 -5.5136642 1.5675786 2.0418386 -2.691707 -3.0916219 -1.7295984 -2.3826246 0.30996767 0.3724379 -0.18786864 2.8370526 -0.16861817 3.7359934 -0.3200217 -1.4535958 1.1918198 4.52114 0.05366054 -1.8651588 0.9657909 5.829761 -0.6063974 3.1110444 -1.0332453 3.5918472 0.25051346 -4.0663285 -2.4677913 -3.9262416 0.76381797 -0.38986158 -2.191193 4.0845594 3.5294185 -3.5882509 -0.25795168 -4.9648247 -0.81489086 1.4597565 -1.0399873 -2.1802497 0.17695427 3.4022317 4.992424 6.0279636 0.25918472 0.5093951 2.0992007 1.5543852 -8.288852 5.9086914 5.7698135 -0.2790323 5.225444 2.9340553 -0.18379727 -6.129923 4.0376973 5.5943 -0.11599313 2.1444917 1.5645027 9.999068 4.965199 -2.521203 -0.50298417 -2.0632474 4.197623 4.7364187 -11.676237 -0.16839468 4.2567816 -6.7092247 1.6967441 -1.3269289 0.6936138 -8.730185 1.4596579 2.9442205 0.13335155 3.9449275 7.378889 7.9478636 -3.150979 -6.854733 2.634855 -2.9296408 -4.688482 1.5229807 -1.9616835 2.0930982 4.499613 -6.003215 1.2779708 3.8459387 6.942552 0.41520953 0.6289663 -3.3071852 -2.754539 7.3212357 5.232388 0.65192413 -3.00766 -0.7246567 0.7963966 -4.694684 -1.450868 3.1264389 0.5011706 -1.467304 -0.18497008 0.58426607 0.44171837 0.7365742 7.7584114 2.6462364 -1.3913854 -0.8727562 0.6178163 4.4740057 -0.44268006 -1.273585 2.0733442 -2.7481842 -0.6415347 3.504451 4.625813 0.55346704 0.4142611 1.3924134 -1.4701858 2.7869473 2.5113108 -3.3870218 0.85575444 -0.72914463 -4.015917 0.91226 -0.84268606 2.3122168 0.62936974 5.889368 0.35069844 -1.0952948 3.1493294 -3.7517142 2.7381563 -5.3518944 0.83244604 -1.4036655 0.83016264 -0.74293196 0.5433043 -0.1605933 3.0741239 -1.9771805 -2.7159827 1.8177493 -0.15104747 2.929873 -3.933012 -2.3319798 -4.1367292 0.8124625 2.4110837 0.45849055 -3.461031 1.4153843 1.9661715 -0.25614175 1.0620266 -0.5388903 3.1636226 1.1940222 -0.28825065 0.9771713 -0.1194275 0.7508395 -0.9902102 1.5180792 -4.267904 -1.0246162 -1.362467 -0.71090144 -4.261235 -1.2631788 -0.85131925 1.0727634 2.562248 1.1751723 1.8932018 2.3672373 -1.5877434 -1.7545698 0.06477385 3.9277446 0.39780766 2.3274312 3.9186707 0.4192124 -2.0865052 2.236195 1.3646734 -3.381599 2.606757 -5.433089 -1.2479064 3.1974714 -2.4145727 0.33575416 -1.4078933 4.479588 2.9486055 5.6060696 1.9793738 2.8661444 0.3220294 0.35912144 -3.1195023 -1.5383124 3.2533307 2.1478882 2.4986618	Geranyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3. It is a conjugate base of a geranyl phosphate.
5283576	4.4006557 7.959076 4.635262 -15.453984 3.6600761 -9.259253 -5.593523 10.863059 -11.815574 7.054508 11.4386425 -16.344263 2.3306131 -6.399626 -3.424627 -7.8997884 -3.0024083 10.404461 -17.50043 -1.2720277 -10.854522 -7.5658674 0.05980298 -25.410479 -4.391556 15.653273 2.19805 15.271919 -10.966556 -10.99315 2.9420753 -10.303341 -2.2263494 11.369635 13.949721 12.072752 -10.335904 26.549465 -5.1105623 14.230396 -3.7766948 -19.162996 -1.3230625 -3.799548 -18.840725 0.29213274 -5.4216194 7.5196614 -2.0391676 13.78058 13.303647 7.844734 12.019012 10.703392 9.081938 -14.233944 4.029865 -1.0888736 1.4811168 -6.625684 -3.3169131 -20.92746 3.8607824 24.331194 11.691586 1.3992093 -0.8038809 -2.6957932 5.1634097 -4.7316594 -0.80950874 -3.8937132 -8.5633 10.880261 -4.7884917 1.468565 -1.6593137 11.232416 2.841798 2.257236 -14.337696 -3.39027 1.6376468 14.645645 4.845928 -1.5035523 7.1533737 5.859999 24.087961 -11.125171 5.4144945 11.9117 10.937873 -2.6252198 2.3810616 -1.1195623 1.5607802 0.95982987 9.272033 15.0845785 10.188861 9.69346 -10.119139 -1.8278724 -15.558123 9.414241 1.9942476 5.2610574 7.462726 17.205227 -10.125592 10.21429 -16.005186 -4.1414866 2.9274387 -3.0497487 -4.6861825 8.919821 12.001178 19.377869 22.458464 8.286636 -12.671108 -0.55241317 8.169912 -27.963648 13.541243 21.988377 1.1390364 12.380284 22.299208 -12.71812 -7.553123 8.775433 13.434521 -6.527072 7.958467 4.7526636 26.674421 -1.8231727 -13.259476 2.2057831 2.9165604 10.296938 21.314173 -29.45294 -9.797114 20.86552 -16.718616 2.3638883 5.410134 -0.7608342 -13.638935 6.7022643 -10.095501 6.3547544 10.792404 19.63416 28.626987 -1.745809 -19.422218 4.2887964 -11.20754 -14.62081 15.239401 3.0953357 11.281374 17.265125 -8.63097 14.753042 7.1644692 17.447592 -2.687482 1.3476017 -5.417518 -1.1648779 27.02412 11.588466 -25.23589 -26.22416 2.0367358 2.7675962 -9.056286 4.1957135 14.729445 9.070329 -3.1133692 0.52976376 11.1343775 18.168633 4.6084137 24.3726 -6.653925 -1.9827672 -0.3706427 3.8492627 1.9814783 13.614886 10.627444 3.04069 -11.475976 -1.408405 7.1407647 6.347514 3.8742032 -15.79202 0.9072698 0.3611508 0.5351899 0.70758915 -7.4521375 -1.1769634 10.517682 -17.757673 0.58801854 -1.393863 -13.6816435 -3.8707814 16.460949 -8.130563 -6.6727104 12.468222 -9.503851 9.522287 -34.716618 4.661214 -10.485745 0.52560556 -13.431953 15.391483 -0.044090554 2.7226477 -11.16363 -8.330695 2.2887452 0.1614238 20.932802 1.2642958 -9.270065 1.5909196 -2.0524554 -6.897911 6.801473 -5.115028 7.683157 8.007598 3.9146745 -5.7363315 -8.437762 16.510319 12.575789 -1.5514611 -1.8800821 5.344539 3.3179388 -7.826819 12.815497 -14.199193 -13.810718 -8.268333 3.5730577 -11.481915 -1.9994168 -7.7335815 10.6030855 0.11426304 2.4974573 -11.908056 16.283129 -6.8330307 -10.036771 -7.858305 0.91769576 4.112971 1.8959757 22.056215 -8.296385 -7.484534 14.307549 -8.352287 -10.933128 -0.23219699 -5.331234 -3.9640436 18.216125 8.556457 2.3740172 -1.1386812 13.763961 11.921285 16.198982 4.3575974 12.294032 -1.2655766 6.6338077 -14.309609 10.416987 -0.14418758 8.232376 9.815564	N-[(15Z)-tetracosenoyl]sphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as (15Z)-tetracosenoyl (nervonoyl). It has a role as a mouse metabolite. It is a C24:1-sphinganine and a Cer(d42:1). It derives from a (15Z)-tetracosenoic acid.
21773063	2.360898 4.37281 0.98917234 -7.0352 0.77415824 -5.371029 -2.3052814 5.8514485 -6.0999312 4.315061 5.7591515 -9.048747 2.3239157 -2.5005355 -1.4838214 -3.8498168 -0.6984645 5.7081575 -10.20602 0.08896068 -5.172107 -4.480461 0.2384676 -13.634216 -3.2979143 7.647895 1.3374549 9.05723 -6.090425 -5.5459485 0.8585577 -4.986367 -0.6923688 6.2718673 8.026698 7.0755115 -4.7285957 13.061894 -2.527818 8.08611 -1.6456242 -9.182925 -0.92214 -1.9994897 -10.062597 1.1755242 -2.5092828 3.311511 -1.573498 6.6156287 7.07318 4.589602 5.945529 6.116961 4.564085 -6.974034 0.9267744 -0.37792045 1.5496774 -3.6513348 -1.820356 -11.222042 1.1920744 13.291854 5.46759 1.4466094 0.19877973 -1.3491871 3.2044184 -3.2914312 1.2151978 -1.6504496 -4.7524543 5.3391366 -2.2586114 0.9018123 -1.2189478 6.244047 2.314897 1.5716094 -7.3159013 -1.3966211 1.3923825 7.8302393 2.187455 -1.7865424 2.2977526 2.7934384 12.539783 -6.009193 2.8942034 5.431801 6.406695 -1.3690006 0.52637935 -0.6296378 0.5216414 -0.33284485 3.7954645 7.1987844 5.425528 4.6571164 -5.843119 -1.8990438 -7.930171 5.4437733 -0.089985095 2.8638453 3.934851 8.432594 -5.0369763 4.6780562 -8.830476 -2.0169752 0.36410877 -1.2281839 -2.4405193 5.2573786 6.750987 10.655189 11.791603 4.2208824 -5.319911 -0.6317505 4.2475057 -15.019886 7.4118214 12.240209 -1.0033178 6.143594 12.105241 -6.6717415 -4.603186 3.7571323 7.793612 -3.1954565 3.8928306 2.348135 14.414982 -0.5217665 -6.8589764 1.6183176 0.987733 5.641399 11.2469225 -16.277283 -5.430762 10.046164 -8.300645 1.126712 1.6867433 -1.2804437 -8.254793 3.5799994 -3.9920666 3.6228552 6.0436587 10.04325 14.367828 -0.5099433 -10.442409 3.4591653 -4.7110944 -7.378559 7.556143 1.0961621 6.0735884 9.564841 -4.602839 6.82023 3.1029506 9.531846 -0.97098416 1.3127874 -2.6150482 -0.45725524 14.462755 5.6829247 -12.72996 -13.114062 1.6315004 0.895719 -5.9257293 1.6533483 8.147242 5.122956 -2.9341593 -0.30554408 6.182811 9.195715 2.5995407 13.289302 -2.3434825 -1.9713426 0.15779674 2.7737508 1.9171153 6.6044164 5.4093976 1.3559161 -6.197976 0.30802366 3.3849196 2.5134847 1.8294078 -7.965948 1.0007539 -0.5425674 1.6937906 0.559878 -3.3730838 0.025853049 5.4097347 -9.357907 1.7668623 -2.1772478 -6.9643655 -3.0182672 9.202514 -4.6925993 -4.155815 7.34708 -5.5475397 5.3117633 -18.843578 2.6410851 -6.4144793 0.7308994 -6.625564 8.109706 0.9739642 2.4914455 -4.891673 -4.191425 1.2913818 -0.25915852 10.562629 -0.43239316 -5.2676215 -0.7592112 -2.3095121 -2.886125 3.200202 -1.9211562 3.1411135 3.6475353 1.3324896 -2.8312292 -5.1243353 8.689411 7.105367 -0.6462933 -1.6708794 3.7913618 1.1703495 -3.735279 7.299982 -7.509852 -6.886505 -3.685914 1.6640688 -6.107266 -1.8476862 -4.3640785 4.535529 0.7149144 2.9591107 -6.418838 8.390488 -3.7965043 -4.7941313 -4.091783 0.16953543 2.900992 0.8426338 11.4649515 -4.154596 -3.3704283 7.1563263 -5.1454973 -6.6768975 0.30799612 -2.897563 -1.5534871 9.358117 4.3924947 1.2708449 -1.4145062 7.1207967 7.024139 8.081964 1.5421684 6.0577245 -1.2412015 2.781547 -6.7096786 5.551376 -0.42617488 4.4170914 4.624278	2-hydroxyerucic acid is a 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an erucic acid. It is a conjugate acid of a 2-hydroxyerucate.
102063093	0.9396726 2.2367363 -1.2124519 -0.87367654 -0.8300975 -4.079946 -3.497975 -0.7881926 2.1178443 2.8455315 -0.04238163 -1.7916738 -1.5282855 5.9159946 1.3324289 0.5745168 3.7761035 -1.9166666 -5.4957566 3.4123893 -2.0171661 -4.983768 -4.275376 -1.6748818 -3.036601 1.2463549 0.73104274 5.3621764 0.35544348 -2.7982557 1.4364791 0.49513 -0.1634273 3.0005522 5.3548894 -0.8072926 -1.2353401 3.383007 -2.0712476 -1.0210906 -3.2722254 1.9397905 3.5333498 -0.045924813 0.3051558 -3.7619255 0.6314653 -0.39957646 -0.051414117 5.1085 3.5224726 -2.4584184 3.217937 -1.0163174 2.8866286 1.2370489 -1.213995 2.0821683 -1.0383469 0.68256927 1.9720731 -2.7338307 -1.7896588 3.8149586 -1.1939638 -0.40326217 0.5121804 3.2848697 0.4958486 -2.3869874 -1.0838326 2.0618114 -3.036558 0.026480138 1.0365255 -3.1548922 -4.2751713 4.6646605 1.8506846 2.5053713 -2.2391167 -0.82682496 0.69150126 3.0369308 1.1228178 -3.4721355 3.394546 -2.334532 5.2399473 -2.4921477 -0.14753103 0.21263914 -0.23742057 1.2269322 -2.132227 0.57310575 0.6539038 1.1890181 -0.7820867 -1.5680563 1.9074513 -3.81857 -4.9587193 0.39986524 5.326243 1.4537232 -1.3199532 -2.7434275 -1.9512115 2.2017014 -2.3080244 1.3490921 1.2326108 -0.72454625 4.3707514 -4.7022924 0.49461192 1.2126801 3.6020648 2.6656766 1.4703426 1.1201211 -1.9431431 -1.6063018 3.5577276 -6.449624 6.3502927 1.022072 -3.1267042 3.1752298 2.1457703 1.8438257 -4.6551123 3.581371 6.190422 1.6637785 2.403605 0.8148868 4.0388994 5.382998 -2.293437 -0.05344522 -0.46635514 0.9382653 3.2027059 -1.3001227 -2.0326416 3.4425642 -3.832808 0.25879273 0.32008523 -0.23204835 -4.2342587 1.4373549 1.5717509 -1.2874122 4.5857935 2.129494 3.733015 -2.913699 -5.156375 1.1984942 -2.1938813 -1.274401 -1.9135764 -0.9810946 6.1077332 2.4127111 -3.6720095 -0.78425556 0.39537126 2.5106258 2.0850453 1.1019604 -1.9469515 -1.4972222 0.8267551 4.4283266 -0.26948467 1.5515093 -1.6574414 2.6064208 -3.8074546 -1.5946989 0.5113893 -2.0229347 -1.6836957 -0.46853873 1.6107111 1.043631 2.826093 1.5634847 1.0390416 0.10189035 0.6641076 0.3059218 1.736625 -0.32698154 1.8929181 2.4189668 1.1179221 -1.3185849 1.0930841 3.915187 1.8670979 1.2650367 0.67745215 -0.6396627 0.8044727 2.779323 0.90406454 0.028978318 -1.0544358 -1.9853926 -0.8962496 2.4030278 0.1949547 -0.16690052 -0.5561254 -2.340119 0.8974872 -3.3882606 -0.7337192 1.5172883 -0.9799657 -3.5928922 -1.5667553 -0.55153674 0.17270651 0.8504253 1.0432339 0.6368823 3.1409867 -0.20519435 -0.020835819 0.21466962 1.1225197 0.83981967 -1.9589554 -2.4838767 -2.342884 -1.7210467 -2.6731946 0.98312587 -0.5597484 -0.9115638 0.8060028 0.263413 -1.374195 -3.9535336 1.3524145 1.5212176 -1.6578135 2.5600634 1.2982628 3.5876172 1.8446652 -3.38321 -1.0880016 1.4764844 -3.510636 0.14985251 -1.8056618 -1.2529355 -3.2611306 -0.9495814 0.13366488 -0.37720427 1.3297249 1.2139688 -0.7316991 -2.1885438 -1.1806126 1.5689352 3.5115118 -1.167407 -0.27945772 -0.6001293 0.24970283 -0.73819774 -4.2024765 -1.71242 0.5291148 1.9067216 0.9926584 -4.257148 -4.182263 -1.2573208 4.139973 1.8432567 -1.153529 -1.1912502 6.6687555 -0.3395096 -0.69717634 -6.502193 1.7336378 -1.9754568 -0.5856688 3.5655935	Cis-cis-nepetalactol is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has a role as a pheromone and a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid and a lactol.
71464556	2.4260716 5.7462354 2.0723672 -7.7011166 2.113107 -8.486023 -4.296565 3.3474426 -8.271727 5.654382 10.008427 -9.731072 2.494381 1.8921385 -0.023017243 -4.7372484 -0.28575367 4.516858 -14.696743 2.4994614 -4.9647813 -6.6768646 0.9504257 -11.030267 -5.3145275 6.723356 1.3487455 13.607312 -5.2908263 -9.673268 -0.1502369 -8.356623 -4.4762106 5.4751334 10.981839 8.665716 -3.346389 14.964345 -0.66338193 9.481094 -2.6533077 -8.413875 -3.1238573 -2.1052306 -12.780076 2.5750787 0.67534494 1.4673675 -1.1998681 5.5924006 9.668469 4.0250344 8.876259 3.368347 6.5992794 -7.2592287 2.5377836 0.32158965 -1.0217663 -5.539178 0.51463395 -12.099278 3.0612261 12.714998 2.879528 2.9688215 2.77341 -1.2504714 5.3762507 -7.0641503 1.844392 1.2918892 -7.5306973 5.2971096 -2.5456486 3.381602 -5.7164426 6.8664136 3.6397195 5.5533986 -6.9375496 -0.58099437 0.17134021 9.222185 3.3365636 -3.1005409 2.9102826 3.319277 12.371905 -5.1509776 -0.33864778 4.2025623 7.178029 -1.7522864 -2.5143137 1.6017326 1.9409806 0.72078234 3.5061212 4.6186833 5.6983166 2.1964552 -4.87861 -3.0594394 -11.212514 4.007157 -1.8243434 -1.5984181 4.565475 10.984424 -8.0504875 0.9141297 -13.446057 -2.9555225 2.282022 4.481386 -3.4975197 7.319181 6.630023 8.513173 14.393616 0.39708 -2.0492277 -0.32111537 4.945302 -21.34018 12.326246 17.619526 -3.4393382 9.39793 12.638203 -7.7574296 -6.5271983 4.0785837 7.808416 -2.5696216 2.7352607 1.150379 16.826685 1.9706048 -7.3981867 0.8003856 0.8819176 5.558876 13.225322 -16.796278 -1.4928435 10.428877 -8.638391 0.29661667 1.4709849 -1.345299 -14.30781 2.9390295 -3.8552504 4.2151093 4.072945 10.478979 17.152048 -2.3592372 -11.857137 7.350122 -3.6098824 -9.367814 8.762064 -2.312938 5.250412 11.56381 -4.0305758 8.492859 4.536697 11.877675 0.28084835 5.646834 -0.8054224 1.4030371 17.479095 5.6383915 -10.929651 -12.904556 3.393561 2.1457353 -6.717233 -2.7943194 8.361994 3.599678 -8.714142 2.625807 5.6436043 9.518081 7.296666 17.002506 -0.6038372 -2.5705457 0.5976216 2.748835 4.5119905 7.2055492 5.417689 1.7402151 -5.284277 -0.16366893 3.325799 1.318308 4.9918942 -4.608823 2.1668177 -2.3790653 4.7191367 1.9186087 -4.4076853 0.7747978 4.3719873 -8.111728 0.075758025 -1.301588 -3.7483697 -3.3735611 9.444408 -4.3157525 -3.4004748 10.084835 -5.8288007 4.783268 -19.352165 1.698848 -7.512507 1.0524614 -5.347843 6.1492205 6.8384433 4.641686 -4.3338594 -8.106448 6.395727 0.77065474 12.965918 -2.441969 -8.297045 -3.0837193 -1.6435527 0.14217514 3.5568116 -3.6103587 4.1816087 3.0584235 -1.8989396 0.6391685 -5.2403445 8.530912 8.041082 4.2282963 -1.3090768 2.739743 1.6832491 -3.4585695 10.376334 -4.6541724 -6.3412952 -4.739842 5.684643 -7.5195932 -1.1645157 -5.7991843 7.257185 3.7676768 3.7902546 -5.779398 9.909651 -3.253341 -5.7636137 -2.7925656 3.0710967 5.9079432 3.5011632 11.053295 -1.6966224 -2.574056 5.716797 -7.55292 -7.209797 2.2645414 -3.57536 0.97625446 8.728007 6.5271444 4.141599 -4.820737 5.6234446 3.306887 10.399489 4.4631505 7.35912 -4.8390174 3.9210544 -10.140852 1.0332952 4.035262 4.135814 5.3764977	3-hydroxylinoleoylcarnitine is an O-acylcarnitine having 3-hydroxylinoleoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
71627208	8.7133255 26.410156 5.3721056 -11.123273 6.2168183 -27.884691 -7.7729125 15.951074 -3.5867646 19.148487 25.518719 -19.254347 2.8629315 9.732673 7.2802205 -10.880827 11.129909 5.8974953 -42.236786 15.468609 -19.60385 -17.625957 -17.523287 -24.347563 -20.398155 12.97203 5.311642 27.1282 -11.246336 -18.09991 0.6473042 -4.9891253 0.3824906 19.10806 30.6061 13.95319 2.5549319 28.166504 -0.2012426 8.18347 -10.490657 -8.821988 -7.069775 -9.089026 -26.836645 1.9354322 6.389175 2.322468 -4.729024 14.287912 27.447819 5.0121427 18.749516 16.411295 20.732128 -11.309651 0.90182436 0.009795845 -7.3835683 -16.890223 4.2830296 -21.254356 10.010898 28.050688 -0.6915932 -0.40037405 6.5211906 1.5046065 9.451244 -5.121852 3.7431998 4.586547 -23.404266 11.628688 -1.0466266 6.079715 -19.286438 17.014778 9.129573 7.796288 -11.973289 -8.0651655 1.8606294 18.964262 4.0292625 -2.5519083 11.530441 5.7208085 26.18167 -18.795736 -1.789607 2.162643 15.827619 0.49012205 -7.767214 -2.217299 13.5202265 -1.4572376 8.643726 8.555309 14.339607 10.882271 -16.55917 -1.9226483 -9.012106 3.8197696 1.946125 1.5623144 12.36103 28.939383 -21.745644 -1.1132033 -21.78388 -7.20116 12.738151 -0.94868135 -9.857808 8.830028 19.150915 22.019958 30.169111 -0.028101422 -22.972511 0.7031204 19.90668 -38.92271 36.137955 26.91 -7.74289 30.242233 22.514067 -7.5302043 -21.026924 21.37271 33.904716 -4.0249677 12.377176 0.9444276 36.822475 19.312016 -5.0032907 -4.920057 7.9069066 20.39889 35.25267 -36.41066 -11.148197 35.730225 -31.704855 2.9130263 16.065857 -1.81132 -32.04018 6.6499267 -11.461301 8.07113 19.829487 29.123592 37.289104 -14.551645 -23.152832 6.2717967 -24.406036 -14.374861 17.987223 -8.48962 31.300419 21.916405 -18.053835 3.5094638 7.338677 18.128277 11.292661 -3.3079212 1.2012162 -4.411397 35.355865 11.268922 -10.232786 -9.458133 1.5919641 0.3979962 -10.039521 -2.0612252 22.780148 4.305102 -5.0708795 -6.085883 7.3160005 5.5930104 16.573439 21.462376 3.3186169 -6.388774 -2.4184928 12.897223 7.310745 1.2394189 3.566429 0.9873365 -8.76471 -8.842541 14.598867 15.260397 6.5521417 -3.263012 2.9491415 -8.250224 13.625085 9.956393 0.19835934 7.0480046 8.225234 -6.280792 4.381518 8.711954 -5.6131973 2.424177 18.546217 -6.001822 -7.6363244 0.20127527 -13.744575 11.364054 -32.44274 -5.1489367 -13.730772 -0.52315134 -3.5797951 4.1897526 3.7810745 13.560763 -8.698101 -10.324277 1.2805248 2.6359391 27.747232 -5.8355827 -10.683927 -9.604284 3.091318 -2.1683257 0.84321296 -7.4279437 11.410795 3.217438 0.17998648 -9.357708 -7.58157 11.1005 22.030733 8.8322115 3.860295 2.74462 1.8007286 2.9171247 12.9244795 -23.725164 -14.946482 -8.654827 0.5611644 -13.737483 -8.353828 -6.723577 9.143169 -2.92243 14.359902 -2.5767422 17.075058 -8.777698 -6.137981 3.178441 12.146053 -0.44598344 18.69444 19.02644 -5.1708107 -12.03442 8.712424 -3.1047752 -4.947496 -1.1323227 -11.432905 2.135049 19.30828 -1.8619461 1.3720968 -10.467576 15.569982 2.535847 18.114908 -2.5990207 19.200964 -5.8684297 7.173778 -18.353235 1.554693 8.95998 7.5524664 9.117356	(12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z)-tetracosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (12Z,15Z,18Z,21Z)-tetracosatetraenoyl-CoA(4-).
439572	3.0606112 13.286377 0.11410943 1.1501911 2.7128031 -20.41379 -1.316389 6.2178264 10.723815 6.2375145 4.6798205 -8.199749 -7.2933397 13.24133 3.039817 -1.0145104 6.5785623 -2.7903695 -25.215096 12.190595 -8.738713 -13.324981 -12.355741 -3.7207286 -10.568798 1.8784838 -2.0103939 9.668433 -0.5739665 -7.465839 0.75064874 1.263193 2.9603143 8.454486 17.090452 0.5740576 0.28584558 7.6264434 -0.3145028 -5.346519 -9.792952 6.8486886 -1.6903996 -2.880928 -8.453307 -0.24983183 3.5279973 1.8624092 0.29926026 10.323967 11.059752 -4.295593 7.3949895 2.8797998 11.974421 -1.7499565 -3.8550472 1.5053145 -7.7591805 -4.473707 4.2141604 -5.674678 4.611913 9.246524 -6.0070763 -1.2295994 2.7288888 4.6834517 3.1372812 -4.416317 1.9458559 5.4457965 -14.373002 6.4905934 0.987952 -1.5436505 -15.365468 12.480792 2.1399171 4.5042195 -6.4735913 -8.692969 -1.1369606 2.807195 0.09446423 -2.3279457 10.983856 3.0970378 8.917122 -7.1493177 -2.454207 -3.8323696 3.2544944 0.9233789 -5.3195724 -0.98614824 9.963015 -1.7342472 3.469017 -3.5928361 6.983309 1.909993 -12.883466 -1.7992965 7.4593515 1.4895009 2.1375117 -1.5580794 2.2610462 10.444171 -10.479457 -1.4291463 -0.43876097 -1.74022 16.120255 -5.8981743 -2.131537 1.010567 11.639173 6.074828 10.451533 -0.3682701 -17.798422 -1.8697655 7.805635 -15.89736 18.694033 9.649474 -8.030881 12.2171545 2.7921336 4.6679034 -14.985963 13.694568 23.107174 2.2773528 9.842301 0.850495 13.150992 14.705625 -1.7039472 -2.2432735 1.3488512 5.7200828 20.85808 -5.5280275 -6.3624096 19.931381 -14.6804905 3.416095 12.932431 2.4265242 -17.051966 -0.068737395 -2.8985126 7.0337296 17.52968 12.247396 15.138847 -8.940389 -11.97299 -0.8853419 -16.075994 -2.3169112 3.0085883 -6.9531846 27.760393 7.6923056 -10.151457 -2.9610975 8.395486 7.6039715 9.570016 -3.9538438 -1.0671968 -2.0879242 14.724354 6.5659885 3.3652742 4.4696655 -6.116809 0.53028667 -7.7588577 -2.2546852 6.339542 -2.8814669 2.4417233 -7.370262 1.9312292 -4.880952 10.322303 5.1160555 3.9791775 0.23986307 -2.4155364 8.333606 2.3189504 -2.906264 -3.3317556 0.75127566 -2.7107859 -5.5257096 7.632976 12.131033 8.161701 3.8963714 -0.5808364 -3.9398334 5.2018504 9.092139 4.1146164 1.3908331 -5.7237267 3.2569642 -3.5145087 8.54512 0.8288346 4.7970753 4.798093 -5.331811 -3.847876 -11.972675 -2.8838665 5.730648 -6.302049 -9.881887 -8.404804 -1.7211288 4.424008 -2.755476 2.8953452 6.1696544 1.6793625 2.6150813 -5.1740284 -0.18317465 12.320253 -1.6262592 -7.1507964 -7.10081 -0.13283545 -4.320766 -4.6159387 -0.5515951 7.681888 -0.9791242 1.1380193 -5.610718 -0.48353627 -3.6555135 6.7510014 5.2305045 -0.10859507 3.8189652 4.443718 10.881266 -0.65498066 -15.038751 -5.956864 1.6261227 -6.7757497 -2.5718658 -1.9889148 1.2368804 2.8631208 -4.8581066 5.191108 1.5673991 4.7336516 0.30214316 0.7830483 4.1832647 4.9450893 -5.9146237 16.615803 9.97494 1.4631422 -10.642398 1.3874496 4.8242874 4.2137375 -8.511693 -2.5683033 0.83187604 5.5467477 -11.814947 -2.992151 -7.95028 7.4222813 -0.8908344 1.350349 -8.13778 15.758056 -4.8134336 2.1740978 -12.231234 -4.187115 0.06632908 3.405024 5.8709683	CDP-alpha-D-abequose is a CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-alpha-D-abequose(2-).
91828247	-17.896498 38.31297 20.382706 -4.2510195 4.039951 -110.25168 14.132705 -3.3076909 67.140854 24.62921 -1.7653483 -25.451145 -54.349865 35.270966 30.22158 -15.504951 30.807339 -50.515602 -133.8617 63.47894 -33.657513 -87.22622 -63.03459 -27.005245 -50.807156 12.602515 14.834581 35.721924 9.429375 -35.98966 14.386348 -11.229989 15.800179 49.78483 95.46511 0.60151684 -28.54098 59.095676 12.791686 0.73126173 -60.289463 25.368011 -11.406608 4.9346027 -17.176846 -2.869195 -6.147828 38.789032 -4.906055 119.15181 41.53015 -18.400763 57.827835 9.02903 89.6956 1.3717434 -22.337135 56.84812 -21.921112 -11.294824 25.53157 -40.19929 6.097998 31.60672 -36.42195 1.3635653 27.097034 22.691591 -1.7315574 -42.40201 3.2842147 25.020111 -63.823433 25.637192 -1.0356761 -37.55964 -100.37023 62.660107 -3.3812652 16.214638 -59.37089 -39.798027 -30.813591 18.130909 33.60248 -15.525582 48.954292 13.907873 46.102562 -19.563786 -10.00378 0.59193486 -1.7645339 22.535429 -13.274879 -26.77429 49.16824 15.128741 3.3354406 -21.95148 56.387566 -6.8032413 -76.9472 -3.2213078 51.060665 23.616707 -9.191165 2.4886606 8.017175 31.927961 -43.267033 35.40632 18.883997 -9.580114 82.13241 -53.598408 -22.538168 31.463835 58.16913 44.521347 51.74292 20.114391 -61.493282 -21.142782 39.956383 -112.944084 95.77044 45.091614 -70.67568 46.681828 0.37933522 23.748072 -73.95085 97.25493 118.97983 25.477467 27.036749 -20.29189 88.82613 78.918 -45.749294 -2.8497229 17.763744 25.222214 123.18492 -44.89065 -42.339832 93.211876 -72.15528 11.052699 47.43175 24.576855 -53.736324 24.452847 0.058610916 30.377491 103.026924 56.633152 112.34895 -25.787117 -105.95111 5.79172 -50.43605 -2.2692792 33.80228 -14.903397 155.77234 46.46198 -65.291695 -0.6024537 46.725307 64.58857 45.425484 -10.82904 -18.615122 0.95322716 74.46434 73.491264 -19.05094 -14.041426 -60.2843 13.356611 -55.511677 2.1637642 5.7977095 -20.735256 12.941466 -43.576706 20.236217 -4.745795 37.358593 30.025911 15.787255 37.521908 7.1975617 38.206104 10.046754 4.902782 13.16557 14.341555 2.865692 -9.991284 30.924934 78.37223 28.94722 -5.391305 -12.565883 4.386396 -4.166657 44.201065 10.759717 -17.653635 -42.234108 -23.411087 -29.264433 49.09376 -11.844109 0.29075405 25.807064 -31.672106 -12.216557 -2.1049328 -4.992376 52.501816 -24.250158 -52.645653 -55.539135 19.670252 24.792217 30.199522 -1.2526824 14.623154 14.184941 5.2851353 -12.354173 9.722959 59.8049 -5.798265 -79.804245 -36.204754 -16.03929 -5.03007 -1.809171 -16.597694 46.878258 13.231053 10.960135 -41.301117 -15.098267 -13.768831 20.05069 18.93242 -34.77962 33.713924 34.01385 47.67617 1.2771094 -82.0949 -34.573254 22.289522 -40.030876 -35.099026 12.401017 -9.803837 12.313007 -22.42852 38.3455 33.68907 58.73345 -13.602214 6.072471 0.6165875 9.417737 6.1143336 84.90549 75.71326 -11.483154 -37.882664 42.4339 38.004536 -0.3674525 -15.718268 14.797933 4.938104 54.68413 -50.498146 -32.916042 -22.467203 68.74565 17.889565 30.268793 -35.82018 97.7366 -10.945082 24.655407 -85.55728 -16.690016 -21.95952 46.389366 21.51547	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a tetradecasaccharide derivative in which two N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
44237371	5.3360376 21.106882 3.8174431 -5.7106752 6.6859922 -25.369612 -2.8465977 14.326709 5.5917397 12.640767 14.413336 -14.50151 -1.8665688 9.202156 5.7931433 -7.411768 7.391321 -1.8847187 -33.724236 15.383897 -20.124277 -18.439018 -18.253712 -15.592222 -16.495338 5.598124 4.5183015 17.556105 -6.9108033 -14.04911 0.45819446 -0.6996553 2.2417476 16.085201 19.274742 7.722259 4.053749 18.334307 0.31124994 2.8066244 -13.107837 2.3340726 -5.553367 -7.707862 -19.214794 -0.45319784 7.3746743 0.5991321 -1.6834168 11.560722 19.899014 0.044301473 11.649426 10.717511 17.827765 -4.4456615 3.4198732 0.28590804 -8.904448 -13.795505 4.9093876 -13.0495615 12.9622 16.999525 -5.639624 -1.2196372 6.9165196 1.8570018 4.6409583 4.8940563 0.3572495 8.723195 -21.364006 9.072265 -0.79976195 3.1386492 -18.002888 9.600642 5.70633 6.948782 -8.780748 -9.1204815 -0.93599206 9.248674 2.6633344 -4.188965 12.794606 6.3797994 16.790699 -9.589768 -4.738904 -2.4332054 6.2716556 4.0486674 -5.7813625 0.6954348 13.935079 -2.2705832 5.225104 2.052923 10.397517 8.232274 -12.287499 -2.914738 0.1331513 -3.287976 0.4341697 1.2006781 6.098664 21.538727 -17.905294 -5.919466 -12.448952 -2.7194548 14.013763 -2.9374504 -2.9913723 3.234476 12.932804 12.87124 16.311792 -1.0785959 -25.695534 -0.5595987 11.088003 -20.233442 28.89409 15.367938 -4.9181037 20.07806 13.483592 1.913803 -18.831276 20.137026 27.159086 -0.4600098 6.8703246 0.40544993 27.488602 16.307293 -2.1458163 -6.2259746 3.337183 16.571083 27.735914 -22.745487 -6.27471 25.417412 -23.4176 4.716635 15.900257 0.1981181 -24.781807 4.526631 -7.303043 5.6127396 20.69107 20.990955 23.835096 -12.605112 -14.288948 0.7081662 -22.196648 -9.976269 8.362794 -11.411563 31.922478 11.079967 -15.76078 -2.4897203 6.2799573 12.81211 13.167579 -6.4084287 0.8144169 -5.7598753 24.885563 10.463014 -2.1627336 -5.0156136 1.4583611 -3.058254 -7.7544017 -1.6187761 15.839163 1.4187124 -2.6565812 -4.0264797 3.5327585 -1.5151051 15.971795 11.972496 3.6251485 -4.6419787 -4.173269 7.758353 3.6072114 -3.7233317 -3.1363845 -2.2582572 -7.1634088 -10.756326 12.586239 16.260902 3.2341163 3.749594 2.4032388 -3.9098003 12.419623 13.920312 5.788274 4.587822 0.3867597 4.4267373 0.80515397 12.891474 -5.9236913 7.948344 12.144624 -1.9718064 -3.7466753 -8.740607 -7.259328 9.051454 -17.060936 -10.1542845 -6.4294324 3.129386 1.4415666 -1.7506375 0.08862378 12.842783 -6.6196394 -5.7584248 0.5015793 1.7938579 17.843716 -3.797183 -4.3256826 -5.9751225 5.9458485 1.0088791 -0.59299856 -5.501039 13.558074 -2.273602 0.36608794 -9.238973 -4.498697 -1.9052155 14.765976 8.955859 4.9257946 1.1386799 -3.238109 7.832235 4.7672596 -19.954002 -5.110426 -1.8030494 -2.8268695 -9.594161 -4.2818365 -2.8983436 6.7003293 -3.30025 9.102556 2.91876 9.624607 -6.5677958 1.1965464 5.484456 11.741715 -3.002675 23.213495 5.607653 -3.723981 -13.669535 0.20378682 2.2137256 1.2095054 -5.7544975 -7.068764 2.1792643 13.100272 -10.197848 0.1255809 -6.4291964 9.100963 -6.431599 14.310122 -4.633861 15.825986 -7.5787797 1.8008671 -19.195694 -3.3042662 8.478932 6.39417 7.8765717	(S)-3-hydroxypentanoyl-CoA is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypentanoic acid. It is a 3-hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a (S)-3-hydroxypentanoic acid. It is a conjugate acid of a (S)-3-hydroxypentanoyl-CoA(4-).
9548713	3.0443258 2.6638408 1.1283495 -3.2360308 -2.4312646 -4.925844 -2.338509 1.6534679 -3.0023203 2.6549044 6.0412803 -2.210013 2.8716004 -0.17304587 0.78713304 -2.6262167 2.7546642 0.6776609 -5.076438 2.7696464 -1.5316584 -3.7351744 -1.0267416 -4.6269846 -3.1023462 0.56860864 3.9592352 5.625023 -2.28148 -3.7435434 -1.975239 -1.5349 -0.48285815 2.5935647 5.266851 2.88976 1.4074336 1.5226963 1.7532147 2.8049638 -0.27651656 0.012747526 0.1623829 -0.43302807 -1.2029247 2.6385663 -0.32253474 -0.85664237 -1.7736143 -0.94631016 3.4494593 1.4914676 -0.1720911 2.1625192 0.065822445 0.08753481 -1.5313903 1.3113464 0.7261313 -1.2600355 1.1769572 -0.12641984 -0.6436939 1.8812963 -1.2308248 1.1935508 1.9455985 1.1575129 3.195088 -3.445242 4.0898604 0.97183937 -3.7182047 -1.2681892 -2.4538414 -1.3366055 -4.8180094 2.0932186 1.6242499 3.327591 -2.020243 -1.9194726 -1.1125087 3.267243 0.95939904 -1.3381832 -5.082806 0.016092852 1.5174446 0.041106578 0.6206595 0.6555153 1.5111411 1.764775 -1.6033835 0.22500426 0.0035513788 -1.8659422 -2.6329753 0.22957891 2.1139734 -1.541034 -2.3008478 -1.527912 -1.3638107 1.6293468 -1.2857924 -1.111636 1.1205977 0.92519283 -0.3797647 -0.8256789 -3.9750328 -2.7786674 1.7464608 -0.8690813 -2.0776038 3.5631554 1.8268406 3.3750474 3.9131868 -2.2379856 2.6575046 -1.1351603 2.0654624 -4.2658854 3.63239 3.2866147 -1.8611789 1.3702825 0.82683134 -1.6507792 -3.9663355 2.1642625 2.6250424 -0.2814957 0.84283394 -1.4322003 5.4553905 2.5053005 1.0559103 0.342476 0.5535978 1.9538429 3.1134815 -6.141642 -2.3891597 2.8421152 -0.0057480633 -1.1884589 -1.5929494 -0.29080516 -1.9658648 0.15286416 2.3266695 -1.0766168 -0.0060478896 1.7670176 3.946983 -1.1723096 -4.4968657 2.854671 1.6540871 -1.6287702 2.298152 -2.036701 2.5819476 4.7642674 -2.0769088 0.30253062 -0.6828871 4.4357414 0.073859885 1.9974613 -1.1864607 0.9643495 3.7345634 1.6187725 -0.31967127 -1.1067805 2.8696337 -1.6812367 -4.6493917 -0.4505935 0.68604517 0.11488894 -3.7608995 0.3150907 -1.038588 1.0444373 3.3014693 3.6287613 2.2205434 -0.5622716 0.62644553 2.6883297 5.1949615 -0.6506748 1.8682013 0.3490698 -0.666629 1.0297334 0.52796173 1.4688866 -1.093239 -1.774977 2.356682 -1.9400305 2.5082078 -0.825382 -0.8703872 1.4094571 2.3881183 -1.5461344 3.8674278 -1.8929381 -0.6148974 -3.592043 1.6050205 0.258139 0.44498125 4.0884924 -3.871769 1.8579214 -2.875648 2.140337 -1.5619878 1.2788911 -0.3671383 1.4407095 0.8724881 2.357264 -0.45018387 -0.84664017 -0.03147693 -2.12824 0.4184523 -2.9457116 -2.9540637 -2.928406 -0.8025197 -0.49157366 -1.3378344 -1.3867893 0.28529945 1.1140708 -1.2570498 1.4284867 -1.6954712 1.2929646 2.7977142 1.6117818 -0.6231134 0.54531056 -0.4679575 -1.6389642 3.6443024 -0.9194459 -0.9052363 -2.888327 1.2535841 -2.9862154 -1.0320956 -1.492091 -1.5742017 2.1821454 4.4366946 0.12751962 1.8680776 -1.4879372 -1.1725297 -0.5086009 2.4905195 3.146245 -0.82750744 2.6120079 0.3364952 1.0985671 -0.69487363 -0.81650066 -4.165699 3.5726006 -1.3177717 0.06825118 0.19696105 1.1700163 1.2238905 -0.5507865 1.3670713 2.11628 3.2821326 0.24452808 -0.11641605 -0.56414676 -0.87390226 -0.86155576 -0.7236225 0.65733975 3.3021116 2.0532832	(2Z,4Z)-5-carboxypenta-2,4-dienoate is a dicarboxylic acid monoanion that is the conjugate base of cis,cis-muconic acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a cis,cis-muconic acid. It is a conjugate acid of a cis,cis-muconate.
44229075	3.1484983 9.801067 -4.1499944 -22.341413 -9.952265 -12.361285 -9.089229 11.789652 -6.0016155 21.360882 17.760374 -13.94934 12.830319 10.159092 10.701926 -17.113272 12.34028 1.2366394 -35.344078 -11.58597 -1.7438669 -17.104925 -14.598704 -24.250927 -13.397185 -1.0931699 7.082736 42.138126 -11.912016 -17.148216 -2.3542366 -2.0121994 6.962227 8.720174 30.231928 10.476443 -2.3087456 15.367998 -0.19995247 -0.519024 8.836221 -9.260948 -0.46087435 -17.672762 -21.034763 8.683326 1.3358781 5.673209 -5.1541657 17.687565 22.09352 -11.374881 24.632254 21.6158 18.177534 -8.527266 -9.274029 -4.501369 -5.589366 -16.55622 14.324909 -18.946337 1.8518983 29.335844 -11.434628 8.4557295 8.4306755 -7.9444213 21.076963 -3.8027961 11.711093 11.542767 -30.193516 6.972372 -7.611293 0.8470429 -21.84481 10.087507 10.79718 -11.121057 -18.811232 -2.2078946 -8.248942 11.163918 4.9863906 -1.2081089 7.459877 -4.958189 19.546595 -7.054324 -2.7007587 9.543474 22.93078 3.1431286 -4.1916947 -1.7972189 16.895111 0.45879886 10.635939 -5.4323635 11.61426 -1.4642646 -22.012606 -11.276215 -8.147311 12.083714 -2.1371279 -5.8812046 15.194286 13.465185 -12.3484955 7.6281652 -26.1775 -3.3282716 -0.41233438 -12.379521 -13.063483 9.013753 18.922522 30.939802 27.107454 4.538827 16.31475 9.150141 6.9961233 -44.528595 26.817286 25.891903 -8.483811 23.741982 14.675116 -4.6080923 -26.139984 18.355293 28.254328 -4.523792 1.4755371 6.8373947 48.53272 26.091673 -18.47173 0.26383758 -2.1198962 18.719145 20.1792 -57.6328 -7.2946486 14.659046 -38.66157 5.49325 -11.068836 0.99451107 -39.8545 15.463108 10.297728 -2.872366 20.752752 33.136234 44.309086 -16.918343 -40.941692 10.359625 -9.161092 -22.994188 9.56238 -4.184593 11.378565 27.655502 -22.188889 6.7663665 13.538265 29.246477 -1.6360322 7.877206 -15.723834 -8.787877 32.472614 24.411993 -13.832266 -15.848929 -2.9557936 2.5005407 -21.923035 -2.8928165 21.879349 6.3704686 -9.459938 -1.2268317 2.722645 6.1645265 2.848266 34.986023 10.969858 -7.4006424 0.96415824 6.2168374 17.935719 2.166612 6.026703 12.770014 -4.456674 1.2981075 14.595343 17.749596 -0.33740258 -5.923441 6.552474 -9.171304 7.6672244 5.2242165 -15.975667 7.5899467 -1.4580722 -24.478743 8.107364 -4.3981194 8.111148 -2.7328012 22.495329 -7.3596406 -1.069533 22.233776 -18.15267 13.873114 -32.622227 11.4671545 -12.855933 6.43143 -1.0822471 8.310841 3.0194948 6.7164645 -10.70947 -13.798346 9.505856 4.014459 13.868964 -13.7871 -14.353324 -20.856335 -4.3547997 8.501166 -0.5627138 -10.988315 -2.0448685 9.886733 -0.668007 -1.0955269 -10.246205 21.110935 9.002716 -1.818264 0.39593208 5.6808224 6.8657136 -4.225762 14.021251 -22.38728 -8.92397 -5.400649 -6.321078 -26.93128 -9.594595 -1.047859 3.471545 15.820725 11.854909 9.683896 14.920109 -6.288251 -12.609416 -6.04705 11.649378 7.1060195 6.1524467 22.662964 -0.88671374 -1.3675013 12.160187 2.2663524 -24.536549 22.240435 -17.230986 -4.742606 19.40177 -7.059028 -6.062288 -7.613053 29.50578 20.344244 22.050726 7.2939925 18.660328 5.399181 0.43804276 -19.897438 4.0593734 9.621379 8.930158 6.869378	4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate zwitterion is zwitterionic form of 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a tautomer of a 4-amino-4-deoxy-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.
134160262	-2.051227 3.2878122 2.544034 -1.0176342 2.6883035 -11.37571 -0.38108677 0.01955828 1.3604168 5.9521117 0.75532097 -7.5299554 -2.7295609 3.3641758 3.69994 -1.7750385 2.4784596 -3.7006514 -15.519737 6.2925878 -5.2219296 -7.191687 -6.3419337 -9.959905 -4.264271 6.490042 1.1356702 7.1392794 -3.6592531 -6.617119 -1.7202482 -2.2469265 1.7339466 8.491288 10.322501 2.0676425 -8.077304 10.354201 1.3166069 4.45302 -5.108236 -3.004106 -0.22051963 5.312271 -6.4283595 -0.9765586 0.8926647 3.2377913 -1.5283489 11.750996 5.5926194 -0.39235008 7.669892 3.3076231 10.095361 -2.7415009 -2.3316875 4.1118746 -0.586998 -2.5372002 0.27910113 -9.879611 1.448116 8.703047 -1.9643483 -0.6219038 -0.7422473 2.0868442 -3.0318267 -3.1225483 1.4507289 2.4165525 -6.0190344 3.0412083 -1.1403806 -4.0870643 -8.663859 4.5492325 -1.151 0.5307066 -6.0509353 -3.4553363 -2.5844438 5.7314434 2.0048156 -1.1876152 3.9266865 2.224235 5.861198 -2.743424 0.11041728 3.6938415 1.9223951 2.8277202 0.5311957 -4.0339713 3.1238084 0.15588918 1.9951043 1.8645742 4.236449 3.976732 -6.8299985 0.9122625 2.5677946 3.1755326 1.1154089 3.629999 2.4784617 6.500972 -5.704872 4.9573274 -2.7233195 -2.283149 4.387374 -6.2503514 -1.27877 2.796596 7.2170877 7.994624 7.4024415 3.5524144 -7.101736 -2.95597 4.886882 -12.180726 10.753249 6.2962904 -5.282962 6.6961074 4.5237746 -0.35342887 -5.1630807 9.811357 9.283669 -0.61375856 2.6733556 -0.9045533 11.300832 6.0250225 -7.0987015 1.1876245 4.07509 5.793884 16.88551 -5.6924186 -5.8173842 10.872866 -10.289027 2.6427422 4.817225 0.5178819 -6.5817294 2.9571874 -2.400495 2.9697673 7.5959473 7.556052 14.223412 -3.5586512 -13.426084 2.1149008 -5.6458797 -3.4321744 5.7631936 -0.8208744 14.698426 8.193894 -5.109209 2.002559 2.9944022 7.3946576 3.009208 -0.31678906 -1.3144639 0.46934968 12.292722 8.084 -6.6246114 -6.421296 -2.3553083 0.9191923 -4.77858 -0.7719928 4.2531466 0.678646 -1.0206871 -6.2600408 4.353068 3.2470098 6.4460487 6.663541 -0.03832253 1.4920404 -3.0956638 5.5397053 -0.4703916 2.9995012 4.8116226 -0.66492397 -2.6864467 -3.9241147 4.6051774 7.0327554 1.6676375 -4.2089334 -1.0262481 -0.80688345 1.7748123 2.2387419 -2.1365259 0.5681021 -0.51907945 -4.2628736 0.054938585 5.5059414 -5.2074013 1.0144182 5.122864 -5.781234 -2.7796447 1.0068265 -1.1570632 5.6381435 -11.47179 -2.9076848 -4.809201 0.17012194 -0.56291103 4.4260564 1.7875072 1.9529284 -1.7861143 -0.14967056 -2.4205706 0.73656416 8.182098 -0.14838658 -6.414027 -1.855441 -0.18185659 -4.0136895 2.208208 -2.4132042 3.7907178 1.8810003 4.4060326 -6.701489 -2.8382664 3.202401 4.3640175 2.3433275 -3.2791946 3.6148722 3.433038 3.1042638 4.3379917 -12.248813 -6.7605495 -0.46995082 -1.2418756 -5.998515 -2.9893365 -4.1386037 1.2389092 -1.5287744 6.1503434 1.0878255 9.586441 0.04987845 -2.7707534 -2.6216497 3.0735757 6.564287 7.9988885 8.228514 -0.6803543 -4.1659093 4.8552017 -2.363587 -3.2680109 -3.3594835 -2.1677656 -0.87638474 9.089013 -2.4593415 -0.59392 -1.1654549 9.313618 5.4396772 7.554271 -1.0721682 9.506705 -0.6565965 3.5480483 -8.217334 2.2256725 -0.21305862 7.5539603 2.0559661	7-(methylthio)heptyldesulfoglucosinolate is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 7-(methylsulfanyl)heptyl. It has a role as an Arabidopsis thaliana metabolite.
71296141	-3.1836324 22.510695 6.0906625 -8.9252405 -1.0638249 -50.66282 -13.379152 5.1148005 14.932188 10.720276 22.501892 -25.952557 -8.026578 31.963556 20.749655 -6.1906223 18.377108 -9.009088 -63.14029 30.872303 -16.605562 -32.087643 -13.434109 -24.917341 -17.965376 3.0486639 3.9556437 32.791645 -4.2588186 -16.368528 3.6768909 -6.354712 12.655868 21.38293 32.337723 7.9660673 -3.251825 23.330511 6.376687 -0.28635257 -21.72125 12.195026 -5.376211 -14.004771 1.5489632 -7.680595 13.631121 -1.2320557 0.30345765 40.170834 28.487234 -5.172665 17.628162 10.607488 21.682714 3.4926243 -16.510038 6.906781 -11.098867 -3.1827445 -1.9682064 -14.451262 -8.488584 15.508675 -9.639745 -0.76342154 9.341182 6.9024715 2.6837153 -7.896892 9.660073 5.6474934 -18.655905 11.54166 -6.74806 -16.54121 -45.657486 41.902885 15.600516 23.127108 -12.959841 -23.207054 -7.065929 5.1948 10.165597 -6.8257732 3.8265445 -0.3786025 32.51526 -16.286875 -5.847595 -15.294699 0.82953125 5.595502 1.4155797 -8.132089 19.720364 0.2681143 -9.398475 -5.3919325 15.131282 -16.14141 -33.791584 -7.1461973 18.556616 12.285086 -0.565152 -15.368142 8.947091 8.711055 -16.825003 3.6157787 -5.729111 -6.5180917 39.29083 -18.5983 -5.5048494 9.74942 22.80459 23.633442 27.47504 -0.015127335 -24.613049 -13.745026 25.784523 -50.447533 36.411304 26.81431 -28.245682 16.046867 4.760013 4.1766205 -35.709488 23.873003 53.110634 21.682087 6.115025 -15.159151 30.446398 36.87921 -16.622509 -1.429697 0.5250468 14.091116 54.77728 -31.558435 -15.920832 25.889013 -27.093868 5.9764857 30.923458 -0.34460905 -41.191673 8.973515 -6.489092 18.467731 37.659336 16.643026 34.19841 -24.000511 -38.25987 4.395453 -14.51715 -8.292374 28.924698 -11.199623 63.490883 25.913576 -22.649607 -7.100998 14.188516 24.39211 23.837513 -5.7702537 1.1527841 -0.14853989 30.106668 20.40011 -15.171168 2.5103254 -4.4272375 -1.6571376 -36.48984 -7.2438498 10.438987 -9.350539 -9.807326 -6.410123 1.0178835 0.24714427 21.56566 7.945473 9.700648 10.696139 -9.339149 11.276039 16.447187 -1.7043607 2.573531 0.5791687 1.4844333 -15.447223 14.313509 27.190804 7.5911646 -3.1502404 -6.167483 -3.680989 10.602864 17.07792 -2.0574589 6.456567 -7.764046 -9.144541 3.8503675 14.71835 -5.7954226 3.5632124 8.689735 -14.761218 3.8810863 -14.25914 -19.47478 12.747461 -20.250921 -14.326087 -0.8908985 1.6660144 9.632521 -4.069521 11.019628 25.772778 8.243134 -5.921136 -12.066909 0.41373193 15.974654 -1.3537143 -23.876888 -14.27458 -4.1551337 -14.338553 -9.226824 -2.4377964 17.310963 -0.32466945 6.4928265 -10.322556 -11.768622 0.8549051 8.879381 18.840548 -1.9414835 7.693265 1.108068 11.68388 6.862916 -33.7303 -7.529256 -8.312473 -11.92658 -22.038746 -7.1747837 4.1660075 -11.941183 -4.2693596 8.02279 8.122854 13.815455 5.604636 6.205297 -6.372761 5.155142 23.409086 40.72751 18.085733 6.9731092 -0.43750829 14.794375 7.0122867 -19.048855 -17.82904 -11.0541525 14.124371 25.290674 -19.874096 2.8673675 -12.641945 30.268913 8.44014 9.180029 -4.8151016 41.70314 -7.0070305 13.5482235 -30.635214 -0.010937847 -11.595322 17.469473 18.055342	Cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-) is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate base of a cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside).
49792008	0.26864946 12.583696 2.276177 0.32731238 2.7868402 -25.472305 0.8780116 8.085293 13.964793 5.3656154 7.6922407 -8.891973 -8.177516 12.058226 5.2336874 -7.3282776 3.397191 -4.4835687 -27.610682 14.501938 -13.69369 -16.729364 -14.172016 -7.066526 -11.0662 -0.04661493 0.7068258 10.266926 -4.6908517 -9.440846 -1.681994 -3.4114015 3.1764905 11.164702 17.656221 3.7926986 -0.8038954 11.345893 -0.73564523 -2.3922908 -9.627927 6.5035477 -0.2898283 -2.1496518 -9.403993 0.6479459 5.296886 3.046303 -3.0545797 13.196069 15.883662 -3.4185479 11.890634 6.8156695 14.030943 -3.4259453 -5.806157 1.8776067 -9.941605 -4.7871213 5.830989 -5.748305 3.0556617 5.754395 -7.95621 2.8164196 5.8972726 4.4297223 4.9416156 -5.868737 3.5460489 4.9860415 -13.033884 4.6383305 -2.477318 -5.2690086 -20.892748 12.883054 3.9722917 6.700469 -7.04997 -12.197295 -3.6536171 2.6526918 0.9928632 -3.0641587 10.737795 7.541991 11.263283 -4.9465594 -2.2760768 -0.62626994 0.5465946 4.532484 -7.035447 -1.1618624 15.432474 -1.5666467 1.5056424 -1.5061874 5.846165 3.8659956 -17.250061 -1.0068586 6.244049 -0.15464552 0.6470331 -4.836787 3.9071074 11.414863 -14.943609 -0.5218051 -0.4824311 -1.8612354 18.000326 -3.8516378 -1.950215 0.7985282 11.874848 11.327202 14.924919 0.029193992 -20.39883 -5.9592805 11.200516 -20.65063 22.939394 11.341181 -5.0031366 14.419925 4.981914 3.6798875 -15.795056 17.92813 24.21535 3.758169 12.957387 -2.3288093 18.586496 17.050308 -3.6860342 -3.281181 2.3401318 7.1332407 28.48912 -8.694754 -4.85894 23.07379 -13.678791 0.61173135 13.306053 2.892569 -17.326912 -2.1144755 1.0256193 6.3153834 19.046078 11.987486 18.454252 -6.18084 -15.458389 2.0278883 -18.47495 -1.6710513 7.080084 -9.951807 29.346733 7.472256 -17.365294 -1.8125808 11.474563 11.995137 11.750579 -5.439531 -2.4912384 -2.9395401 19.859554 13.301265 3.7687325 0.51605153 -7.33383 5.656169 -10.517133 -1.1826141 3.8489163 -3.7180324 1.126327 -4.7909374 3.758961 -3.3261206 11.81924 9.284362 5.4102917 4.2363753 -5.1103454 5.185395 6.032866 -2.1471958 -4.5094857 0.5072446 -6.8469625 -10.293132 9.5852995 17.199442 8.818878 5.367755 0.32449543 -1.6481526 6.2211294 12.874594 1.2397571 -2.16369 -7.5950365 1.5246367 -4.090318 7.1267333 -1.6419709 1.7702693 6.2692466 -4.8248467 -5.2417855 -7.154831 -6.4553423 6.581282 -6.5458083 -12.676257 -7.271541 0.6014329 3.549101 0.5140268 -0.31980026 8.923108 1.9306307 2.2233438 -3.0688424 -1.4483738 13.876934 -2.3584628 -11.613506 -6.5292416 2.4800675 -5.1715302 -3.9570584 -5.3803015 9.325445 0.46105596 5.817198 -6.195683 -2.7706704 -2.2549565 6.731125 6.752094 0.16897848 3.4160519 1.5187247 10.194865 -0.14429872 -17.242174 -5.575489 1.2434274 -3.680311 -5.659795 1.1196884 -0.5998199 2.08369 -6.940808 3.3536882 6.008809 7.51898 -1.4317217 2.5147681 1.9608326 5.6110907 1.4716874 19.822302 12.12821 2.1739738 -11.023904 6.1130667 5.4754043 0.37837568 -8.017753 -5.6862507 2.4228935 13.337152 -12.834454 -2.0588048 -7.586674 12.092387 1.7030423 9.303053 -6.1161375 19.86961 -6.545219 4.9430933 -13.903254 -7.2134476 -0.91344905 8.610867 7.618373	UDP-N-acetyl-D-galactosamine 4-sulfate(3-) is trianion of UDP-N-acetyl-D-galactosamine 4-sulfate arising from deprotonation of the sulfate and phosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4-sulfate.
92854	4.6139255 6.183904 -4.686112 -0.15345617 -5.2542067 -4.5186887 -5.8537536 -1.5521934 1.2747272 7.0438223 7.555523 -5.264879 0.3208714 12.556814 2.2418125 0.91194963 10.5056925 -0.8223089 -8.068142 6.6595464 -6.0995874 -6.4606514 -8.378735 0.5643711 -7.5427184 0.5176099 -1.379693 13.450865 0.034915045 -4.906385 -0.4076925 1.2986912 0.14683929 5.1556654 9.611693 1.27345 -0.4539441 2.9426036 -3.1659045 0.4934083 -4.556143 1.6653441 10.085178 -1.7720091 0.04120986 -3.0603714 4.071217 -3.986277 -4.232246 2.8119254 5.865423 -3.7137918 3.3485765 -0.84391373 1.0411894 6.586981 -0.8994374 3.4771423 -1.9960382 1.0150292 4.5333133 -3.2802954 -4.8016596 6.316754 -3.274859 0.13099343 2.0841568 5.35998 2.4473455 -3.4970517 -2.6954002 2.1357725 -2.2679913 -1.5510128 5.525888 -5.3181334 -1.678757 9.675652 5.057374 6.002946 -2.751304 -4.0634956 -0.000118762255 7.652917 1.6508267 -6.7066054 2.7561948 -4.1410375 12.522487 -6.496203 4.020755 -1.860263 -3.7162619 2.0406473 -4.1000676 5.6523952 -1.6474295 -1.1068174 -4.393119 -1.4603777 -0.74026054 -9.990605 -8.495233 -0.4657144 5.7387595 2.364437 -5.393959 -8.648952 -5.5284953 7.018088 -9.023787 1.419802 4.4485106 -0.10769747 6.2224407 -3.3464777 -0.7444366 -1.9943173 4.371603 5.9972897 1.7740097 2.3541684 -4.2165217 -3.9291122 8.068765 -9.281365 8.648689 4.3893566 -3.0378325 8.564351 4.2438397 1.9289504 -8.533366 0.4531193 7.6115875 3.1436567 6.475001 3.2931194 6.1073513 7.5637717 -4.1984124 0.7171722 0.57826 5.945241 -1.1301107 -1.681466 -5.864208 4.18343 -2.1301222 -1.0754881 -2.6949437 -2.772207 -6.274803 0.62943405 2.9870875 -2.2393785 5.1016593 1.8334285 3.0218942 -3.2326992 -3.6622725 3.284361 -7.687382 -2.8289711 -8.711747 -3.7148035 5.5179324 0.428227 -3.8725848 -3.1139588 -1.8491298 1.8855054 1.2984002 0.6870093 -1.6757488 -2.8738115 -1.6222649 5.1012826 -1.004638 4.7023716 -1.3488791 5.4940815 -7.700717 -1.2028358 4.6305785 -0.51334053 -2.810247 2.0656445 1.241001 1.4649143 7.529132 5.3945165 7.376707 -5.5054955 0.5526172 1.7609167 7.7079115 -0.8281583 0.7807066 1.9680442 2.8366914 -2.1158879 5.4866176 5.5125046 5.6956882 7.4105835 2.9956753 -1.6299398 1.4738739 5.238026 -0.505767 0.448341 -2.0584066 -4.4477725 4.1239796 0.7459611 1.2371228 -4.365433 -2.641612 2.5433695 5.3275056 -6.4671345 -3.594326 -0.024550915 1.3391708 -6.047152 -0.1330468 -1.0608672 -0.07151249 1.8971204 -1.0364828 -1.1194147 6.2358494 -1.9356122 1.3788297 3.037327 2.0993736 0.21837175 0.78728056 -7.1954784 -5.9169326 -4.4794917 -5.308324 2.5389662 -6.6882486 -2.3971763 1.5651375 5.5975776 -1.3131516 -3.7504265 2.7732546 1.2310578 -0.43116605 2.3311903 -1.3740706 5.5641384 5.579199 -2.195229 3.029656 0.6509546 -6.555111 1.6190267 -5.213796 0.99825984 -7.9318743 -5.5998125 0.99804807 -2.5579348 3.7334309 0.06608966 -1.4705435 -0.23882028 -4.4183125 8.090597 5.851039 -2.6147158 -0.77877617 -0.6796956 -2.372166 -8.181641 -10.385874 -4.9990945 -1.1201173 2.859786 0.8068416 -7.2924166 -9.700438 -0.26391777 7.316665 3.7384923 -0.76983684 -1.8168938 9.803345 1.3449798 -2.2496023 -6.222749 2.6944401 -3.4085367 -0.35702956 4.1894403	3,17-dioxoandrost-4-en-19-al is an androstanoid that is androst-4-en-19-al substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite. It is a 17-oxo steroid, a 19-oxo steroid, an androstanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from an androst-4-ene-3,17-dione.
66137	-0.39864817 -1.1760504 -0.82884485 -0.07646716 2.66088 0.03689097 -0.37353456 -0.7193202 -1.8590776 0.61830616 1.9620427 -1.9085743 0.44183108 4.5217395 1.1501104 -0.5957491 -1.5029871 -0.7540958 -4.190676 0.42688 0.39630717 -2.5511131 -0.71679115 0.8240948 -1.4876746 1.7056051 -1.5387622 2.5771115 0.44427967 -3.1613312 -0.04587744 -1.2277665 -0.51607335 -0.15685487 0.9956378 1.7449152 -1.0759665 3.4066863 1.1346095 0.72396207 -0.8543132 -0.15106028 -1.7023153 0.19831908 -2.0593805 1.0422169 2.3844886 -1.6682336 1.5197439 -1.1217558 0.85336936 -1.6742085 2.5121326 -1.8578935 2.3965998 -1.169242 0.4230502 0.06486088 -0.8708836 -1.3988473 0.34744495 -1.4294888 1.8815192 1.4080948 -0.7020351 1.3400226 0.005918324 -0.3501262 -0.32759896 -2.3608537 -0.99325466 0.3904033 -1.1024108 1.014894 1.581626 1.1336317 -2.447793 -0.40257943 0.4640471 1.7791309 0.5604712 1.3379989 -0.6041479 1.5441688 -0.26047736 -0.60166216 1.6501039 -0.70868343 1.6597662 0.70873845 -2.149601 -0.20258027 1.8485708 -1.0260686 -0.75421125 1.930701 1.1650796 1.5177703 0.78211945 0.40649617 -0.09793031 -0.5702364 1.1317035 0.52870023 -3.1267533 0.35981223 -0.44678468 -2.5534656 2.088227 2.3105485 -2.3625505 -0.6511771 -2.9708228 -1.0907882 1.9878702 3.2082987 0.7042077 1.4455645 0.15642911 0.66371495 1.8027107 -0.77316403 0.12183424 1.4268463 -0.05338446 -6.000485 2.9283397 3.5300522 0.07375657 2.1614747 0.80459327 -1.5447739 -0.9963141 -0.7055357 -0.51461643 2.3851464 0.61267054 -0.43590945 2.5195115 0.3087117 -1.4585998 1.537256 0.8663404 -0.33389518 2.2017522 -1.3493657 0.73977315 0.9454573 -1.8510072 -0.37351763 0.68149793 -0.9571854 -5.2822223 0.4991363 -0.95939636 1.0658199 -1.4854755 0.81742585 2.8952653 -0.10576886 0.15990502 3.5450306 -0.67508006 -2.127457 1.5154969 -0.40785375 -0.7798816 3.4318264 1.0963035 1.5018818 2.6320221 3.2909741 0.43932295 2.9043489 0.869887 0.65801305 3.9463239 0.29679346 -1.7650003 -1.439028 1.0281196 0.74043316 -0.9895893 -4.442328 1.8493319 -0.019790031 -4.462972 1.6939429 -1.199674 0.8140761 4.130828 2.5773902 -0.3877619 -2.0397573 0.9101074 -1.0676798 -1.0353193 1.7905637 0.94922376 0.5346197 0.20867635 -0.6866859 -0.0148495585 -1.7459275 1.5327908 1.101626 0.26920214 -0.6133373 1.8601905 0.19790782 -0.89457935 0.5306465 -0.48212448 -0.29419172 -0.98980385 1.1263027 0.32570684 2.3913586 1.2726302 -0.8267819 0.222927 0.9357354 -0.74692845 -1.3276896 -0.7159243 -1.552401 -0.7479662 -0.72922164 1.3215884 0.053516388 3.3010633 1.0848488 -0.41023293 -1.5864501 1.8986238 0.53194714 0.30105683 -0.09032847 -1.3634442 -0.21186125 -1.0382845 0.597917 0.8458323 0.028930958 -0.2410858 -0.08095971 -0.59095407 1.1053237 0.10514555 -0.40991503 -1.2573254 3.088169 1.0544013 0.5050323 0.22141427 0.06879567 0.51481616 0.48409384 -0.80374956 -1.7520584 1.3503225 -0.7648426 -1.2532744 -1.8336095 1.7565849 1.4655384 0.8396598 -1.7035247 1.0677223 0.73153853 -1.5410697 -0.3669145 2.050698 2.2909899 0.90717554 -1.087803 0.42539412 0.7141357 -0.03539081 -2.5859437 -0.83141327 -1.0906237 -0.72893196 1.5478051 0.13662457 0.4014204 2.2620873 -0.5912978 -0.28298312 -0.28520358 2.2826674 2.0402653 1.1521055 -1.6072423 1.0384233 -2.8260794 -2.3059645 3.1461039 0.96143043 0.7491634	Tetramethylammonium bromide is the bromide salt of tetramethylammonium. It is a bromide salt and a quaternary ammonium salt. It contains a tetramethylammonium.
9883786	1.3659205 2.0058944 0.11872826 -4.9255567 1.5144515 -3.7264342 -2.522489 4.7041636 -3.483057 3.2009375 4.7656016 -6.4624333 0.13604587 -2.911828 -2.2802515 -2.568356 1.5517693 2.9996967 -7.5120916 1.8007779 -5.1654434 -7.583325 -2.801029 -9.68195 -1.6861012 4.8263664 1.5169828 7.9578376 -3.3618703 -5.6225023 1.8795888 -5.7196307 0.6649606 5.7095237 5.2070956 5.0731125 -3.3356597 10.528866 -1.5723965 5.9209905 -3.975291 -4.29719 1.8240652 -0.50099707 -6.985151 -1.554785 -0.07011708 1.0499862 -1.5870514 5.8127103 6.752045 2.2255807 5.5076623 4.9352455 3.0925574 -3.3188806 0.9094242 0.30816525 0.2952711 -2.0242174 0.2988294 -7.3869047 1.3949009 8.697674 2.5474832 1.329728 2.0574267 0.61577594 3.4391797 -0.91851157 -0.6819688 -0.7868484 -4.68718 2.9116716 -1.1988797 -1.4395177 -3.5649884 6.893952 2.7382736 2.1133952 -6.605672 -4.3899007 0.049164608 6.666753 3.321147 -2.5484157 2.0097127 0.90426964 11.330422 -5.1410027 1.0881836 4.5548115 2.4112256 1.7845448 -2.7636538 0.4388256 1.5868691 -0.8160452 2.0599399 3.5482082 3.9242818 0.8850937 -6.586943 -2.3216233 -2.5576823 2.9272234 -0.82980174 -1.3904449 1.507695 8.592756 -5.0602703 2.6757147 -6.1739383 -0.10753224 3.158284 -1.758857 -0.6682559 3.8610954 4.402361 7.1483116 7.1259394 1.2667542 -5.2502203 -2.0489566 4.7853518 -11.263951 8.581286 8.370325 0.17698887 6.082751 8.108991 -2.8592644 -6.280761 6.3654766 7.630389 -1.0001223 4.4176574 1.5115744 11.281136 2.2097743 -2.544407 0.08436941 -0.7135323 5.6967926 7.409145 -9.872746 -3.7108517 9.018331 -6.308592 -0.43388376 2.1571581 0.20911218 -5.3981934 2.1290028 -3.1616538 1.0833962 7.0881467 5.818597 10.942278 -2.865823 -10.234542 0.85451156 -6.581993 -5.5252805 4.829224 -2.0904546 7.3793035 7.72769 -5.9676795 2.436405 1.7937815 6.324045 2.3983436 0.9736032 -2.7375898 -1.4326491 9.737339 6.274823 -8.610703 -7.5511274 1.6046327 1.2828447 -5.784555 1.5500436 5.8429246 3.2879422 -2.1002858 0.72544646 3.273065 6.154185 4.461572 7.720712 -0.007696554 -0.23576333 -1.8327496 0.6449701 2.7496364 5.4066687 3.254592 1.1913589 -6.4019656 -2.2357154 2.9747968 5.4280567 0.640125 -4.018602 1.9343936 0.58016133 -0.16001582 2.47296 -1.1213087 -1.8100071 4.5254183 -6.0876174 2.0055845 0.8997878 -6.1917114 -4.87099 2.8569043 -1.4744802 -0.06769481 4.636309 -6.242775 3.0076296 -11.532641 0.9079981 -2.7051406 1.2620038 -6.056305 3.6490893 -0.61746716 0.46354616 -3.4889858 -3.0703576 0.5848456 1.8039722 6.281193 0.86379075 -3.5316424 -0.098889366 -0.25830558 -3.7964056 -0.58299893 -0.8349016 2.2640626 0.14439228 2.9880784 -0.8714883 -5.3999705 3.0247006 7.2280464 0.9289749 -0.591487 1.7698673 -1.6561023 -0.8111396 6.444604 -5.3452725 -4.1742005 -4.9460654 0.28271917 -6.28841 -1.5778465 -2.2390695 1.9898514 -0.88077855 -0.5832472 -2.932923 6.705027 -1.2053769 -3.3633358 -3.4864051 2.9279184 3.165287 2.85782 4.3185263 -4.264117 -2.9169655 1.9273691 -2.8343215 -7.4935637 -0.7101392 -1.2584039 0.55381733 6.178817 0.30637652 0.69573396 -1.379773 5.650268 2.2512374 7.6289 -0.7410763 6.525719 -0.76134527 2.3656871 -9.543575 4.3631167 -1.2319033 1.8783969 6.643077	3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide is a monocarboxylic acid amide that is tetradecanamide substituted by an oxo group at position 3 and a (3S)-2-oxotetrahydrofuran-3-yl group at the N atom. It is a gamma-lactone, a member of furans and a monocarboxylic acid amide.
5283202	3.280738 6.2461295 1.189248 -3.5246809 -0.5660669 -5.530396 -4.154834 2.399568 -6.1938577 6.2494416 8.708521 -6.9300814 2.2130246 1.1347437 1.3631678 -4.3139763 3.9129484 4.1810074 -11.714189 2.3101912 -1.3202075 -3.3718846 -1.4508753 -8.702401 -4.6925716 5.9452944 1.422217 10.220972 -3.8749814 -6.394084 0.13286898 -4.616924 -2.0150182 5.3110614 11.576381 5.3488503 -2.0066698 9.787364 -0.22738037 4.5762057 -0.52597356 -6.0221205 -0.63756263 -1.2317445 -8.19092 2.1379962 -0.4950848 2.3307405 -1.7081676 5.984873 6.7482066 3.847506 6.8986087 5.9224086 3.8311105 -4.6767673 -1.129183 0.40105033 0.13546753 -3.5155883 0.97784793 -9.236041 -0.47576684 11.239433 2.0996435 0.02219516 2.0066915 0.43765777 4.4753017 -8.488724 2.9103065 -1.2476302 -4.61025 2.170292 0.0010943152 1.4347327 -3.8741043 8.200209 2.4605114 1.7841221 -4.1170263 -0.8465582 1.7413471 9.018989 2.153949 -0.7263115 0.49022138 0.46421745 8.818493 -8.022441 1.8886067 4.353386 6.900446 -2.0770125 -1.7762003 -1.4181536 0.62743974 0.58150536 2.3289192 2.484635 3.6719975 0.92686796 -6.435218 -0.6550811 -5.547541 5.9541574 0.089663 0.3409416 3.800118 7.272222 -4.150511 2.602867 -8.687556 -4.5612707 0.60488385 0.5010735 -5.149229 6.029447 6.6224174 9.138062 11.886501 1.6831853 0.038160488 -0.28822935 7.646367 -17.401304 9.367299 11.169442 -4.6350675 9.270283 9.094556 -6.1846046 -5.223917 4.4143157 9.470358 -2.5442417 4.4876037 1.4169348 11.780713 5.068944 -3.5428226 -0.11470243 2.347223 5.2853103 9.94892 -12.885988 -4.590704 10.403898 -8.019141 0.12772854 0.60676867 -1.0819836 -9.999841 1.8002592 -2.7278838 2.6784725 3.2281623 8.705703 14.306461 -3.5418622 -12.184137 4.039596 -2.9447646 -5.273421 7.9960446 -0.026672922 6.251819 9.817345 -4.5454106 5.055504 1.5417401 6.8732743 0.8076742 2.4456198 -1.580959 1.8734105 11.49514 4.468518 -6.2053924 -4.9491844 -0.39279017 2.5368962 -5.196446 0.2981019 7.149991 2.3361158 -2.6831758 -2.4185393 4.2780175 5.86651 2.3026037 9.498979 0.044722088 -0.23072173 1.5943729 5.462185 4.446883 4.2906556 5.5081177 2.5448103 -1.944708 0.66485053 2.3951926 2.7110868 3.2293549 -5.237339 0.4432114 -3.761892 1.0486495 -0.86041564 -2.7519925 1.4603437 5.0153394 -9.599643 3.1476865 -2.0914137 -0.50834554 -6.0438957 5.925368 -4.651757 -3.6299844 7.3438587 -5.7379193 5.1518445 -14.499009 2.811826 -8.26514 -0.98527795 -4.0183244 5.1523285 3.876592 1.00899 -1.2699455 -4.371331 1.3658451 0.8232731 11.064931 -2.0402882 -8.150519 -5.4628553 -2.2807925 -2.0036788 0.61279005 -1.3321048 1.0591519 3.1787605 -0.10136083 -1.1532773 -4.158432 8.760532 8.412805 1.5493448 -2.773731 2.4019113 4.351812 -2.412338 8.544898 -5.0491395 -9.188645 -5.633593 2.606025 -5.667709 -2.735149 -3.1328506 2.2089882 0.9607949 5.8216286 -4.413062 8.227094 -2.4510276 -5.073731 -1.4066323 1.510167 1.8177936 0.6250407 11.847968 -1.2703876 -0.6480756 6.4646854 -3.8370407 -5.896192 3.8561966 -1.8273237 0.60229594 6.906629 4.230583 -0.046995506 -4.5049353 8.407386 6.297867 5.375856 0.29763898 7.1014194 -0.6483849 4.331056 -4.02553 3.054844 0.26375157 1.9358374 3.6498	5,6-EET is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5,6-EET(1-).
11197171	1.8694146 1.5150417 0.3566307 -4.5093102 -3.3558955 -1.5265305 -2.214517 1.4454777 -3.0656497 5.224468 6.3111305 -5.1346283 2.301986 1.3940489 0.91339815 -5.429305 5.085248 -0.29891172 -8.042286 -0.52477115 -0.20812714 -6.2528543 -2.7448142 -4.787331 -3.547579 1.4389215 1.8433963 10.153702 -2.511849 -6.9620914 0.097479895 -3.5760252 -1.3487779 4.2085257 6.761981 1.9147211 -2.5534317 5.9350476 0.60780185 1.1400508 0.8820343 0.41855633 1.5918489 -5.7213287 -4.250738 0.025854826 -1.9931345 1.3380841 0.085393146 4.2073913 4.70623 -2.226976 4.6196365 5.6334224 1.5961418 0.8765127 -1.1332313 -1.1271052 -1.0301466 -3.4299994 3.059133 -5.6968217 0.14166293 9.939003 -1.0700796 0.15690407 3.2000446 0.03913877 5.2323394 -1.2104287 -0.30428302 1.291547 -7.68617 0.59474695 -0.30847895 -1.4665313 -3.7246993 5.774393 2.1953623 1.4417548 -3.2433162 -0.92982346 -2.1036947 5.4493012 2.9356027 -1.4349757 -0.050835878 -1.9954277 7.362357 -2.0263562 1.0241094 4.095091 3.8627913 0.761051 -0.46318316 2.16781 3.256885 0.8999982 1.7381138 -1.2168899 2.3058138 -3.2694411 -4.928252 -2.3353589 -2.4626358 4.7710657 0.86859614 -3.7722244 1.2227932 5.3987722 -2.6355894 1.4768387 -7.7632475 -1.8790851 1.1281866 -0.6364194 -1.5386112 2.7100766 2.883769 6.9354033 5.6182113 0.8153541 1.5363798 1.3300645 3.759767 -11.366104 7.3298497 4.9690566 0.06708297 6.958538 5.353184 -1.9654357 -7.4642363 6.887721 6.6123257 0.3489779 0.98748773 2.9875567 11.329632 5.941791 -3.8217611 0.5130229 -2.7131152 3.3040075 4.6018085 -12.716444 -3.3436055 4.099512 -5.567421 1.0278575 -3.9902768 0.26256776 -9.346722 3.9597688 1.7489523 -1.3095704 4.0165753 7.331792 10.809765 -5.3354526 -10.217366 1.7297406 -1.5054307 -6.1205792 2.739122 -0.06913272 6.011863 7.976319 -8.071921 2.2325687 3.5757897 8.473894 -0.32510734 3.7119439 -4.217727 -1.4530486 6.943231 6.3762975 -3.6800845 -4.6894937 0.078259565 0.6303917 -6.006691 0.33583742 4.876314 1.4783082 -5.7918544 2.9469354 1.1934613 2.8110242 1.2495021 7.3957334 1.5555828 -1.3377742 2.4952552 -0.38699 7.407302 1.2933195 2.2134364 3.3261662 -1.684595 0.6930652 2.2849844 6.445672 -1.0654489 -2.74921 3.28136 -0.4947651 1.7920756 1.9560114 -3.5217376 0.876143 1.9394327 -8.236088 4.104823 -1.5548264 -1.219729 -1.8944767 4.595632 0.13587154 1.0371684 4.112492 -5.5859427 3.9566274 -9.09216 2.9789405 -1.9611597 3.3402624 -0.74397653 2.475816 3.1994464 1.7984447 -2.3487334 -4.6930814 1.5425767 0.88502204 4.0703826 -2.657052 -4.8517346 -6.066211 -0.16354367 2.8173556 -0.9412259 -0.6000627 -1.3746393 -0.6910491 0.64351654 0.086159766 -3.9512155 1.7468498 3.566766 -0.27976513 -1.0501533 0.30759868 2.1365821 0.0093625635 4.0946283 -2.6931129 -2.7461476 -4.1348486 -1.0938351 -5.717673 -2.782813 -0.10655704 1.9785746 2.5228348 2.0064588 -0.4694002 4.363326 -2.6347144 -2.0435445 -3.4416654 3.6084778 3.326882 2.3323674 4.0277634 -1.0487533 1.5278915 2.1691604 -1.0299469 -7.9557323 4.2660403 -3.3804262 1.2202455 4.4010315 0.05303737 -1.0467012 -1.7758672 6.318375 3.86238 7.0692763 1.8102115 6.948924 0.02699864 0.21413153 -7.5860677 2.6959727 0.8967048 2.6819377 5.580971	Juvenile hormone I is a member of the juvenile hormone family of compounds that is the methyl ester of methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecanoic acid. It is an enoate ester, an epoxide, a fatty acid methyl ester and a juvenile hormone.
71581004	-3.5753667 44.46757 16.402777 -23.082487 -4.9046135 -96.60788 1.6137434 12.750805 46.497387 37.380997 15.0948715 -35.5289 -29.073164 42.947037 33.954712 -33.74239 34.021538 -32.610413 -137.59392 37.199745 -26.177948 -75.16993 -60.256947 -44.45075 -54.474724 8.937245 15.326409 67.15436 -6.9918866 -39.562374 4.4970484 -7.8602457 19.052927 43.878647 103.07925 8.070394 -22.522537 58.66906 8.561894 -1.4510119 -39.369854 6.101425 -11.241536 -14.765627 -33.648293 11.791319 -3.6454043 35.580143 -8.149284 101.37391 51.827724 -24.180063 65.74986 26.51749 81.69468 -8.463351 -26.279127 32.02647 -24.134834 -26.911432 30.06558 -49.674934 3.5084457 52.46962 -33.321796 5.7954655 24.242926 8.485875 18.013111 -36.844273 14.27888 32.170944 -68.23373 28.417374 -5.7481065 -26.028702 -90.705864 58.942345 3.8394651 -1.8347511 -51.161278 -31.245983 -29.56446 20.108473 26.425121 -6.0028768 47.655727 8.981093 50.847584 -23.160315 -6.344859 6.6307387 21.087719 12.02739 -9.063896 -26.564203 53.112316 14.389588 13.288227 -18.716648 51.787777 -1.7860949 -78.40725 -12.176238 26.4076 31.70416 -2.715665 1.5638437 24.354195 32.456234 -41.527695 35.27365 -6.2432766 -14.031548 60.000114 -48.875248 -34.094067 26.218523 62.080776 64.29167 69.633575 19.25054 -36.72889 -3.546186 31.629051 -128.75078 92.00635 57.979797 -58.109505 57.31032 14.334767 8.656752 -73.06165 85.391594 118.354675 16.907316 26.53156 -6.3804274 107.99049 82.15654 -56.825623 0.78821224 14.505741 35.47644 114.767235 -87.8624 -40.08676 82.538025 -91.7182 17.594263 30.006798 19.546528 -79.57232 28.806398 8.06243 26.000257 96.36728 78.27599 125.52382 -33.220165 -114.06039 15.890509 -45.855667 -23.932634 35.492764 -14.735978 130.67276 56.194313 -65.144356 5.850628 46.78765 75.56459 32.397896 -5.7459297 -30.264545 -5.0207305 84.87737 72.82455 -22.738647 -22.257013 -49.524033 14.090601 -61.58582 -3.6506753 26.281282 -9.937387 6.576982 -36.589928 16.403372 -0.023665428 27.836695 58.83572 19.752329 22.083271 3.5476017 37.99131 24.497019 4.238705 11.449344 22.56571 1.0857877 -4.96071 38.642155 74.661446 25.317165 -9.699942 -8.493663 -6.053896 6.304127 42.650414 -7.945168 -3.582696 -36.488934 -42.52884 -15.840477 28.11209 -0.9191911 -0.05720131 45.728245 -34.23625 -14.555575 14.113994 -17.049877 52.933037 -49.084404 -31.20432 -53.22338 17.436224 22.289938 26.742939 4.4996505 19.55701 4.404122 -8.04389 -1.6930168 8.43248 64.84795 -19.27024 -72.80184 -47.186337 -18.809927 1.4201682 -0.75678366 -20.941736 35.19754 22.08948 5.3779736 -32.041767 -18.149559 13.2433195 21.794771 11.306219 -26.99873 26.173292 37.436928 32.18289 11.522781 -83.78778 -39.200367 9.659149 -37.46465 -55.01768 3.9868298 -5.4840493 14.717652 -4.5634646 41.52781 31.011938 54.064262 -15.875056 -7.90578 -0.5910713 16.61966 7.528813 72.73495 84.85651 -6.4518228 -32.40376 43.144764 28.555202 -16.404175 6.0386543 -12.57151 -6.1967697 61.77329 -43.551815 -30.028128 -26.960966 79.61467 33.683723 39.58212 -12.588164 89.10266 0.68589586 22.649727 -76.29193 -7.0603886 -4.5208025 43.79087 22.998291	Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.
22174002	1.2815181 1.2447883 0.8337738 -3.921813 -1.9255528 -4.0025606 -0.31084573 2.2510476 -1.5878255 1.6853399 1.1912785 -3.245912 -0.03932736 -0.82092303 -1.8383757 -3.3666043 -0.5852715 -0.7941636 -2.6283932 1.3035283 -4.6297283 -3.4592586 -2.306001 -4.0193076 -1.4133694 1.5457282 2.0570133 4.017356 -1.4559376 -3.944045 -2.166537 -4.111362 -0.5766698 3.209687 2.6262996 1.6651831 -0.49400115 3.336476 -0.7475748 5.200457 -1.6153058 -1.5211809 0.6396841 -0.47883248 -4.013117 1.0174181 -0.06282315 0.5213636 -1.154717 1.7956536 3.4572177 0.47090125 2.2259824 3.2123516 2.0929391 -0.31337053 2.1594532 -1.323575 -0.7404443 -0.6394381 0.6629856 -2.8085437 1.1581163 2.4821348 -0.86916065 1.1438137 2.429546 -0.16556042 1.996027 -1.1271583 1.4249736 2.3195515 -3.8551502 -0.94009906 -3.2357879 -1.107921 -1.9947218 0.52968943 0.008707009 1.8096261 -2.2445915 -2.8159714 -1.4766983 1.2432611 1.4834785 -1.6153039 -0.26145566 2.9752312 1.5024309 0.3478771 -1.218361 2.1348095 -0.59795994 1.0232433 -1.5855484 1.9517841 0.4740366 0.041421644 -0.89273405 0.0066447705 1.5538567 -0.2113452 -1.9019166 -2.4483788 -3.3978767 0.06726884 -1.4087738 -1.228486 0.088719815 2.2524235 -2.1007228 -0.79077613 -3.7341075 0.463833 0.64174235 -0.15360999 1.9450624 0.31785884 1.3806657 2.435647 3.8496158 -0.76972884 -1.9276326 -0.87941504 -0.7559228 -2.8915727 3.2941728 4.2582936 -0.25630483 0.16219458 4.031629 -1.6788003 -2.9508698 1.1192355 1.4586855 0.15867767 0.22804365 -0.20076028 7.087368 -0.5148381 -1.4156343 -0.18657303 -0.7024468 3.4456508 3.5333662 -5.1078615 -0.017686814 2.2102191 -0.6678562 0.9218932 -0.2313348 -0.08462849 -4.607804 -0.02103961 0.628698 -0.4830437 3.3775814 2.3292284 3.2594984 -0.043758824 -5.2059083 1.6290219 -0.6231264 -3.7727468 0.40507168 -3.791784 2.5774398 2.1988854 -2.6793954 1.7712917 0.19269349 2.6147099 0.4124453 1.417316 -0.31100637 -1.4442391 3.5926871 3.0903547 -1.453753 -5.2594776 3.379198 -0.10754645 -1.9700401 1.5579984 1.9458386 0.3150221 -2.55621 2.340812 1.2922813 3.8999228 3.733218 5.420655 -0.5352704 -0.65380144 -2.9205961 0.33039904 1.6374335 2.035428 0.64267486 -1.2036167 -3.777215 -0.16542172 1.928621 4.1386423 -0.8248844 -1.4149469 1.739518 1.0140077 2.2297006 2.1201756 -0.71256936 -0.8809595 -0.67663634 -1.3410151 1.4444717 -1.400299 -2.9868107 -2.1356883 2.0294793 0.82089835 -0.30746853 1.3461589 -2.6783435 2.5201762 -5.454347 -0.29197383 -0.00479196 1.6399797 -3.0387776 0.9359189 0.3181337 0.9523066 -2.668531 -2.0210624 2.933012 0.17486484 3.8912416 -1.4299756 -0.32467303 0.066508286 1.3120819 0.99872386 -0.2334894 -1.4749709 2.5054035 -1.1499112 -0.35069975 1.3090873 -2.0689662 -0.3669066 3.8111048 0.97107565 -0.914178 1.2538528 -0.80609286 -0.18612719 3.2247417 -1.3351192 -0.20543942 -1.2165729 2.0479078 -2.6256037 0.823377 -0.5723436 0.8902154 2.4888933 0.23868327 -0.48308197 2.6617265 -1.7434726 -1.4955442 0.25565615 4.153598 3.3745918 2.6088183 0.55497813 1.7378746 -0.42721552 -1.7916906 -1.4276118 -3.0373845 0.6740407 -0.7946824 -1.1654959 3.114268 -0.08500674 0.3215376 -0.9781456 1.5836811 -0.5220737 6.3411374 1.7126366 2.4411118 -2.5093195 -1.2220091 -4.4192853 -0.47219568 0.54521084 3.2777865 1.8876507	3-methyladipate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-methyladipic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid dianion and a 3-methyladipate. It is a conjugate base of a 3-methyladipic acid.
126843483	7.698629 8.744991 0.8769342 -4.7453566 -5.961496 -16.502977 -3.3604817 0.9206206 6.5020227 10.958912 6.032511 -8.978888 -5.592472 10.952195 1.4230151 -1.6889535 10.122888 -6.141504 -18.047186 10.866732 -12.37499 -14.947587 -13.906642 -5.5684543 -14.243227 5.7227945 4.056636 18.149023 -0.006553419 -9.122221 0.19988552 0.76525426 -0.3061139 11.095849 19.71241 -0.50204 -3.0973585 9.0494175 -4.3294525 3.770578 -11.892839 1.9107465 9.374184 0.33377147 -3.9942439 -1.3262218 2.8551822 0.43801367 -3.8774326 13.527412 9.769255 -5.9673753 10.179832 -0.3253129 10.951054 6.09371 0.042577937 8.877366 -3.9681973 0.28223512 8.411667 -10.672557 -3.0366428 13.068006 -7.129447 -1.8943069 5.2720046 6.671483 3.8001301 -9.191397 -4.168496 6.340471 -11.344671 0.18448007 2.012231 -9.529636 -11.648456 12.121883 2.8389685 5.3370605 -8.171721 -8.035473 -3.5999186 8.408306 5.018084 -9.203901 8.1170845 -0.59107304 13.207923 -5.8901186 3.6414673 -1.3349714 -4.5378146 4.125203 -4.99341 3.415592 3.0943546 1.3573399 -3.3536825 -4.9115353 6.343701 -10.070467 -14.797826 -0.35007516 8.442338 6.69472 -9.450588 -8.653293 -5.9710875 10.425498 -12.454953 4.6465397 7.2873564 -0.41933218 13.451768 -9.915917 -0.6063645 1.591621 11.275947 10.637795 9.990458 2.5006514 -9.722238 -5.5459943 8.058909 -19.901217 17.378616 8.904529 -11.06715 10.090325 5.082583 2.1248946 -14.958035 8.250587 16.824816 4.3441052 9.952203 2.211156 16.29562 11.947096 -9.241012 1.3114493 3.0279937 7.7031436 10.763671 -8.31672 -8.832094 12.751883 -9.090953 2.2647264 0.36023086 0.5853487 -10.280831 1.2125819 5.404933 0.028240312 15.419883 7.9945593 14.0075865 -4.965659 -18.180162 2.9962747 -9.636892 -5.54629 -9.58304 -6.716395 21.172005 6.0317965 -10.935964 -2.0151231 1.6401329 8.071904 4.1179366 1.9818996 -3.611944 -2.947657 6.06585 15.134675 -2.9385424 -0.11637294 -4.785978 7.5903006 -11.752793 0.87954676 5.679948 -2.110347 0.4496534 -5.0292077 4.964013 4.6327395 11.35417 11.599339 5.831686 -3.3173733 0.3946982 6.322856 7.751676 2.4835978 3.1559057 3.9548547 2.7860243 1.6925671 9.618741 14.692601 7.077634 5.1636553 3.4240482 1.206959 2.5504475 10.65881 0.67954946 -3.8244035 -10.302692 -7.622425 0.7199272 5.6036625 -0.6738201 -5.921132 0.9189695 -1.663962 3.7062285 -8.052563 -5.5637207 5.7483573 -2.4134214 -12.1092205 -8.508317 2.2952332 -0.29921347 7.5484004 -0.23681715 0.4990565 4.2226157 0.49015385 2.757258 4.306888 11.243423 -0.5343168 -4.5977507 -9.597873 -6.3658295 -2.7835717 -5.214114 1.6539524 -0.48386228 -0.6515256 -0.52074945 3.5037596 -4.091576 -7.4099374 7.42361 2.316305 -6.161502 6.915069 3.0816882 13.1556225 7.2140784 -11.947304 -1.8785918 4.357066 -7.928939 -0.94064105 -2.483063 0.36334115 -4.1322637 -3.6254387 3.9388645 -1.6161778 10.945065 -2.0390937 -3.3076148 -0.66715264 0.18782139 7.3473096 15.790399 4.5630836 0.37430972 -6.207617 -1.1458449 -4.6853385 -7.5843387 -5.990849 1.8407913 -1.2150851 5.2780943 -12.193548 -14.21547 -5.6646338 14.716602 4.7123632 6.746136 -3.6815262 19.572874 -1.7684758 -3.3079026 -18.398727 -0.523275 -4.936623 7.7024183 6.1012278	Hyodeoxycholate 6-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).
8273	-1.5674995 3.0464191 -5.3993278 -2.8147078 -1.5216434 -5.1926246 -5.793276 4.4074626 -1.2956612 2.2103899 6.852044 -8.090902 2.0487084 13.463617 6.0627346 -0.012069404 8.861819 0.45505443 -15.291315 3.3794131 -5.268486 -5.1893086 0.7088908 -4.8014874 2.0261655 -1.1560047 -3.871252 10.241203 -3.0028248 -5.192786 -2.1672947 -2.003836 6.0447593 6.386469 -0.5910424 5.1231174 0.28294635 4.168512 0.44398063 -2.8400273 -0.44903386 -0.20049754 1.3962888 -11.60904 0.8393769 -2.4599662 10.714906 -5.201742 0.5776331 4.6984205 7.9638376 -2.3074157 5.5595336 8.409593 -3.7670114 3.2989821 -9.121864 -4.802106 -4.4115496 -1.6060354 -1.3805227 -0.04768298 -1.6594293 1.7546722 -1.3129988 0.5471208 0.5276874 1.4618945 -2.5956 7.7233167 2.6251588 0.1838691 -1.7253287 -0.90679985 -2.234813 -4.050151 -4.306076 8.227827 15.8068075 8.814256 5.2360244 -4.5391197 1.219328 2.4945245 -2.7406414 -3.271061 2.1854014 -2.6615763 11.967234 -3.7120306 0.060922205 -7.467347 -3.5922565 -1.1065704 -0.25947592 6.492651 1.9392928 1.3242974 -6.055084 2.7304816 -1.413559 -9.665717 -9.962271 -1.8253491 6.0320983 2.1263804 0.8263648 -6.3501706 2.9647226 1.4701765 -6.3216524 -2.1799345 -2.5689294 -3.3298743 8.879248 -2.2195573 2.7630658 -2.5918152 3.3159106 8.578168 2.8117275 -2.2022269 -10.201629 -4.9017525 11.670609 -10.069325 7.093732 3.3281374 -1.133892 6.148697 3.8507082 -2.2331395 -12.914825 0.87666553 12.545532 6.424346 0.377262 -6.7813663 3.6501567 10.109036 -5.537906 -1.4893825 -2.280391 4.3368053 12.310402 -6.4122643 -5.033845 4.388755 -8.899138 -0.45486107 8.349257 -6.5396276 -19.534729 2.3309772 -1.5019484 -0.37816107 5.648506 0.5828117 -4.666518 -6.709591 2.7574825 -1.1590903 -8.2620125 -1.9396262 6.334239 -3.882258 11.657216 5.9095516 -3.286707 -6.610072 -0.30470446 0.9538787 11.048447 -6.4937396 4.5217433 -4.76186 6.169973 1.0356593 -5.25935 5.73356 5.2418184 0.8885933 -7.1035995 -5.2518306 5.721715 -0.5557809 -10.827852 6.8614044 -1.2316508 0.9941938 8.88307 -1.9758189 -0.8665281 -1.8010616 -8.891987 -3.3165507 4.3340483 -3.4198735 -1.546297 -1.7190355 2.4938262 -12.324627 5.2982697 3.2644136 1.051193 0.005873427 -1.0716295 -5.295383 6.4972377 4.832956 -6.3203907 12.5949335 1.0991933 2.342142 7.8047476 -0.7235043 -2.0730906 6.3860445 -0.5091366 -2.8922317 5.2154994 -14.20666 -6.1207995 -1.7925748 -8.109974 -3.8694925 10.559372 -7.9461117 5.410287 -7.3052564 7.6617327 13.219656 6.028699 -0.2247088 -4.2911415 -0.71135175 -5.8478546 2.4310365 1.7128066 -2.4570136 3.3950853 -11.55254 -6.774376 2.9439976 -2.078475 -4.0350842 5.734905 1.6406225 -6.1936197 3.2568755 0.45457333 9.660807 8.506296 -0.29794884 -6.1119785 0.6036999 3.069745 -7.67936 4.5206995 -8.329406 -0.82030666 -1.9251225 -5.9959297 3.9049113 -11.744729 -1.6297405 -1.4314514 0.8329989 1.5626365 5.6603518 6.984526 -5.8815227 0.5227269 17.123495 14.26869 -8.106947 5.921088 11.224487 -1.9544426 -3.539805 -14.221603 -13.080534 -12.516346 8.377523 6.9594965 -7.9139695 2.502306 -1.1563712 8.064982 1.4017581 2.4301884 1.2668567 12.473873 -5.416513 2.3536718 -7.299786 4.464778 1.9181197 3.3766618 3.3078942	Bromocresol purple is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.
25243931	1.0906129 5.1986256 3.3315837 -0.5433402 0.33525044 -10.9083805 0.05057824 1.8692087 4.877493 3.3839855 2.5992799 -3.6119373 -5.572776 3.7329621 2.0879009 -2.481154 1.1880101 -2.6021414 -10.76075 5.6516523 -5.8175693 -7.448507 -7.154099 -2.369615 -5.368742 1.9835831 0.27641937 2.4209268 -0.25314823 -2.8276598 0.036072914 -1.3877087 1.1673183 4.5636435 9.570475 0.42422497 -1.3969448 4.8917785 0.11499203 -0.62068135 -6.8745637 0.34606355 -1.5412992 -0.34151366 -2.3229988 2.099219 1.691844 1.88204 -1.4718229 7.512188 6.651553 -2.7797217 5.847808 0.8692921 7.481246 -1.0540138 -1.7696532 2.1570318 -4.284199 -1.6567807 2.6922204 -3.8383386 0.45703548 2.9387457 -1.2829725 0.19990334 1.6419536 1.7376418 0.46117407 -4.266349 0.46003672 3.2323897 -5.5925493 1.3882239 -0.09273156 -2.3053026 -9.065987 4.675844 -0.64970815 1.1070467 -3.290678 -5.040791 -2.5405557 -0.009231083 1.17924 -1.1222205 7.0062966 2.30687 3.6741948 -0.5670259 -0.15897553 0.30454743 0.17802612 -0.3878746 -3.0903552 -1.0926704 5.9876323 1.2437582 1.3606038 -2.0150824 5.5122385 1.1410114 -6.6152773 -0.9622233 2.8047402 0.3353473 0.23258157 -0.17745663 2.8337572 2.5376308 -5.398405 0.8688664 1.9867014 0.0117813945 9.520016 -3.2053082 -1.5988215 -0.5312013 6.173951 3.0249472 7.243224 0.66564035 -9.768142 -0.6901617 2.7831979 -9.194192 8.226918 4.830674 -4.6780734 4.051167 1.1111481 2.3805861 -5.760531 6.8475866 10.303543 2.374479 6.5119934 -1.9540768 7.792904 6.040239 -2.6158326 -0.23593663 1.5336459 3.3074589 10.883739 -3.4395268 -1.9613655 9.388654 -6.1432204 1.6082213 5.7698536 2.910439 -6.767581 -1.2948682 0.2610027 3.7224293 8.897486 5.605933 8.4073515 -1.8262321 -7.0777273 2.1670942 -4.892319 -0.90839356 3.316638 -3.377595 12.252544 2.7513783 -6.937811 0.74041283 4.6354947 6.685575 3.9888864 -2.7517095 -1.4372776 -0.5679325 7.001468 5.3216386 2.9480588 -1.3275225 -4.8741956 2.1343594 -4.577234 -1.4071597 0.1300153 -3.0123982 2.2431781 -3.9631894 2.6849897 0.095254846 2.879712 5.153959 0.9076113 3.2237544 -3.1656146 3.3407438 1.406319 -0.23554847 -0.97587794 1.058802 -2.5016036 -1.4326938 4.1658964 7.154265 3.4821458 0.8288335 -0.8909944 1.3625139 1.9968054 5.963726 0.6109228 -1.223758 -4.051484 -1.4589019 -3.4776938 2.229888 -0.1748437 1.7589036 4.278743 -2.495173 -2.55314 -2.2499716 -0.10112129 4.7690024 -1.7068356 -6.3582788 -4.2143188 -0.26427507 0.46128064 1.3868527 -1.1217494 2.5599678 1.0744286 2.0653949 -0.2510296 -0.97526145 6.4812264 -1.8311536 -4.531076 -2.0149255 -0.13112128 -1.1894009 -1.1529428 -2.1682932 5.585777 0.82935625 -0.9034702 -1.4113293 -0.33005932 -0.8650526 2.310811 0.7236467 -1.9406104 2.7449675 3.8988926 4.5391107 -0.46541077 -8.633907 -2.0419405 1.7077541 -2.5807338 -1.5420431 2.1406913 -1.1673089 2.302257 -2.439704 2.830511 1.5226945 4.4827003 -0.45174095 0.14434053 2.0006924 2.0750422 -2.2046487 8.134165 6.3925204 1.0770073 -5.7530227 2.0939786 3.4701076 2.9883633 -3.1490948 -1.7194906 -0.51535857 4.893745 -5.706781 -2.232694 -2.8833697 4.7915955 1.6180341 2.9516954 -2.2551196 6.977191 -1.9863116 1.8681293 -6.2939534 -2.4818058 -0.22776818 4.385362 2.8183932	Alpha-D-glucosamine 1-phosphate(1-) is conjugate base of alpha-D-glucosamine 1-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-glucosamine 1-phosphate.
23217	2.4660282 2.2719672 1.2337132 -5.315226 0.87017685 -0.9933965 -2.722467 4.851819 -5.2433405 4.055403 4.158223 -5.5991087 1.9567993 -1.3009863 -1.4718324 -2.604865 0.3919152 3.5968118 -5.5294766 -1.0398666 -4.089079 -1.4272677 -0.17681266 -9.933906 -2.0489702 4.729531 0.13056885 6.485864 -4.5586433 -3.2637005 0.906724 -3.339465 -1.2809585 4.1753926 5.47827 3.7319248 -4.0870647 11.070481 -2.2473917 5.021934 -1.2677733 -8.280205 0.21522279 -0.77302504 -6.152501 -0.79703885 -2.2888515 1.650611 -0.570132 4.7301803 4.9537964 2.1894498 4.843844 4.6170597 2.5922112 -4.9544883 0.8580841 -0.1475003 1.0334333 -1.8798577 -1.4404548 -7.653038 -0.34825805 11.045953 6.0851564 0.4492541 -1.4021094 -2.1783323 3.3549075 -2.1566641 0.0746063 -2.6240835 -2.7399442 4.808867 -1.0839939 0.7525605 -0.74594426 5.115035 1.7159426 1.0726703 -5.212998 -0.45147488 0.9263871 5.9804516 1.4148364 0.078628264 1.8666391 1.3439498 9.00348 -4.5933175 1.5633084 6.6447625 4.670053 -0.93688726 0.8175988 -1.7097203 0.7671059 -0.88397914 4.7079234 6.203876 4.2817726 3.617551 -3.7656798 0.24297467 -7.509941 4.979867 2.1080909 1.0011743 3.3635912 6.3528247 -3.0582273 4.4731426 -6.57688 -1.4596728 -0.78117883 -1.0504081 -2.0137224 2.0570364 5.1894155 7.322279 8.422707 3.269905 -4.3708415 -0.63709164 2.7211967 -10.690332 3.4311683 6.1534896 0.9047256 3.6176655 7.876569 -7.19592 -3.373836 2.8206 4.430728 -2.5685687 3.8060894 2.1781235 9.4780855 -0.44669145 -5.8223367 1.1232204 0.54340273 3.285299 7.628895 -10.585721 -4.2238083 8.265207 -7.204644 1.5912404 1.0047445 -0.15403463 -5.232434 3.3332896 -2.9891078 2.1301134 2.633173 8.6835 11.262304 -0.24951017 -6.413421 2.4310043 -4.162144 -5.562169 5.3997188 2.1859765 2.6821063 7.359755 -2.4626248 5.772546 2.7732441 5.9538445 -2.3084862 -0.27584782 -1.725789 -0.45833677 10.132932 2.5809546 -8.662592 -8.568649 1.1820658 1.5490369 -1.9627445 0.89480007 6.788802 2.8800976 -3.0707884 -0.3514687 4.062299 6.403204 2.0524385 9.374436 -3.0777302 -0.4082244 -0.4294366 1.9571272 1.164009 4.9300323 5.2428718 1.9905355 -5.2107663 -0.91949576 3.1122658 2.1687517 0.028543651 -6.850776 0.46746564 -0.9839278 -0.40566826 0.29504734 -3.9624107 0.39845815 4.1415486 -7.697612 0.70886433 -2.0760825 -4.649855 -2.5109596 6.4706073 -2.961234 -2.6701415 5.8469596 -3.4866838 4.1743474 -14.534466 2.637473 -3.9746523 -0.7255982 -5.069008 5.2984457 -0.510718 0.3105908 -2.2336068 -3.9839578 0.9684713 0.451383 8.424001 0.11014252 -2.993638 0.3406681 -0.8001561 -2.5885706 4.118339 -2.4409842 1.6514105 3.5064378 2.3355198 -2.508637 -3.1859086 6.244688 3.7055504 -0.6732162 -0.61736405 1.1162322 2.2572098 -2.695617 4.738841 -6.3480396 -5.5551944 -3.7701924 1.0697539 -3.2720492 -1.7397014 -4.850778 2.9915137 0.18459645 1.2758673 -5.4295244 5.9259334 -1.0326527 -5.062984 -3.8426602 0.6633394 1.9525744 -1.0403587 6.943752 -2.3494413 -0.8357079 6.4535747 -4.540152 -5.87241 -1.4914647 -3.7572277 -1.727152 5.8295326 2.5365329 0.632775 -1.5756891 4.8322735 5.118057 5.6969647 2.4016912 4.8299956 1.3194715 2.8995194 -4.339979 4.7970247 -0.16391486 1.9791814 4.468197	1-heptadecene is an unbranched seventeen-carbon alkene with one double bond between C-1 and C-2. It is produced by the Carrion beetles. It has a role as an animal metabolite and a pheromone.
86289668	-2.0098333 15.407014 9.92958 0.82185876 3.049413 -39.351788 3.23214 0.12136357 25.049479 7.2987776 -1.637964 -10.124755 -18.581455 15.235631 10.839392 -6.895335 9.584903 -14.779772 -48.30928 22.722181 -10.774226 -27.026691 -22.27245 -10.308324 -19.823416 4.860698 2.6938689 11.802418 2.449823 -10.739995 3.97835 -2.2550561 6.0904927 16.348806 34.220646 -1.488134 -9.754925 20.53063 3.6410336 -1.5728376 -23.22882 7.332692 -3.943428 3.0310373 -4.7698627 0.32781166 -1.758098 12.179762 -1.0663074 40.001476 13.017987 -6.3896875 18.703907 1.6677138 29.035574 0.8500012 -7.7666354 16.478476 -7.9242916 -3.3536925 6.4178605 -14.610091 -0.86887497 11.900794 -9.361884 -2.4282444 6.8788815 7.785741 -1.1429573 -15.916788 1.2023349 9.0183735 -15.690087 11.04928 2.0553558 -11.742423 -31.480352 23.87425 -4.6039724 4.6933336 -15.471554 -12.946684 -8.527115 3.9423583 9.455377 -2.3971891 18.632515 6.2755785 14.404787 -8.611973 -1.673991 -1.1962981 -0.4142846 3.5630858 -2.5278642 -12.210318 16.36539 5.661295 0.839235 -6.4824977 17.59643 -0.7523581 -26.041567 -0.32612005 17.895061 10.230876 1.3542081 2.6475406 4.0479093 8.195026 -12.161737 13.04471 9.5446415 -5.2749476 29.180956 -17.444996 -10.674296 6.9313293 21.426 14.689314 20.202396 6.8899555 -24.616533 -6.9711556 11.5561285 -40.698574 29.853575 14.328447 -23.390423 14.818671 -0.69127035 5.576819 -20.655153 30.689438 42.2967 10.633716 12.503008 -4.6587977 25.854462 26.210323 -17.060188 0.64289546 8.168442 7.6520905 43.98963 -12.897365 -15.477189 31.505651 -24.649252 5.485769 19.688026 8.142372 -17.337585 5.5735426 -2.3726625 15.25394 34.25562 20.483007 37.429848 -7.5522094 -34.280193 2.0936809 -16.134466 -1.0921092 12.476763 -4.4597883 56.428802 13.93106 -18.246752 0.16497836 15.590407 20.695436 15.707845 -7.5693955 -6.6087656 2.6979988 24.539389 21.465311 -4.568397 -2.2292476 -21.749657 5.970576 -19.387152 -0.90497214 3.5347862 -6.9320736 7.650064 -17.609295 6.0062075 -3.518055 11.881278 10.260779 3.2327867 14.367486 1.8083879 15.458514 1.7461864 1.1353524 3.8784716 4.722843 1.7124794 -2.6901262 10.835107 26.082052 12.382118 -3.1568213 -7.495802 0.13827051 -2.8236318 16.507683 4.1000857 -6.1160374 -16.975458 -9.583792 -11.83146 16.49013 -3.2198536 0.6628755 9.916264 -14.069088 -5.909145 -4.191936 0.6410141 18.149147 -7.9461474 -19.653372 -20.075449 3.781669 10.986757 8.014824 0.9284073 5.319791 8.165728 3.2567284 -5.3076057 2.1218467 24.681797 -1.0692524 -27.805237 -12.349825 -7.25702 -5.3181787 -1.0851039 -3.318464 17.59879 5.422316 3.0739293 -15.462053 -4.0581822 -3.4389586 5.465353 6.767705 -12.531245 9.5827 14.384908 18.037106 -0.95288026 -30.501482 -15.131038 6.6798277 -15.534799 -12.380853 6.240438 -1.9692754 4.645185 -10.645702 14.271305 8.987563 17.00418 -2.5050168 1.8498526 2.7648635 1.7164419 -0.5895267 31.16509 29.400106 -1.1973114 -14.038831 14.04454 12.601212 3.8774416 -8.062249 2.0972443 -0.12761456 19.1969 -17.395264 -12.0500555 -9.529775 24.442617 6.7504764 6.862092 -9.624581 33.98775 -1.5401845 11.202799 -25.885183 -4.8016744 -7.671329 14.313837 8.141348	Beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf is a branched hexasaccharide comprising six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5) (with alpha-configuration at the reducing end), with alpha-arabinosyl-(1->2)-alpha-arabinosyl disaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. Branched hexasaccharide from the cell wall of Mycobacterium tuberculosis. It has a role as an epitope.
638276	-0.14734818 5.411984 -0.83331376 -3.8475473 0.6516992 -7.4293795 -6.67672 2.8174827 -5.2871876 2.9225025 7.152074 -4.2871532 2.761647 4.19833 4.1710567 -2.2075684 2.5655441 0.97009784 -7.098121 4.2023335 -3.481982 -1.2792602 0.92870605 -6.31602 0.07707717 -1.7947807 1.3481121 6.7918344 -1.9311705 -4.0117188 -2.2656534 -1.9062083 1.7207586 1.4284055 1.0675032 3.8937888 5.0397677 1.5848838 0.4206298 1.0344869 -2.449248 2.1626346 2.1553953 -3.598561 -2.1814637 -1.5944393 5.671689 -3.0510905 -1.705238 1.3942796 6.861193 1.2524458 0.6419409 1.7243438 -3.262123 -1.281028 -3.8601058 -3.402883 -2.865218 0.25271872 -0.4107292 0.8146194 -0.445692 1.6373986 -1.0142581 3.1158028 -1.3918598 0.24053381 -0.3495438 0.81967074 0.929127 2.5972216 -3.178995 0.88148236 -2.1764135 -2.062156 -5.089674 5.656593 4.779782 6.7317047 2.1090114 -2.6596537 1.3205643 0.46968862 -2.355468 -2.2121518 -0.8158798 -3.6872432 5.675832 -1.1510737 -0.47554734 -6.1642942 1.0751749 1.8710561 0.31178153 -0.25540498 0.14106704 -0.8181947 -7.721271 -0.33456463 -1.168424 -2.7373283 -3.599438 -2.1123266 2.392676 1.7332641 0.117373735 -4.6808786 2.5539942 -0.95283306 -0.79541874 -4.1095715 -5.0120153 -3.0188067 4.828528 -2.894302 2.5827427 2.876607 0.432222 4.8675437 1.5667605 -1.7247746 -2.5527174 -1.6719823 7.22519 -6.0172224 2.6141868 4.618864 -0.2392539 -0.009993464 3.7945228 -0.4988058 -6.7588615 0.62477875 4.077756 3.1364045 -2.9853122 -6.7070446 0.27321336 4.648764 -0.4468096 1.150767 -0.29248935 3.2214339 8.564435 -7.2957416 -1.3635961 0.88319415 -4.016247 0.92356277 7.3359118 -5.294687 -9.826534 2.5706844 -0.81857616 0.28305584 0.77011615 -0.8664728 1.1915207 -7.344653 -1.5659363 -0.120692834 -0.92795455 -1.9821756 5.3048387 -1.0690906 8.334285 4.178865 -2.9713197 -3.8124764 -1.267396 0.2974674 5.1206603 0.48685747 2.8036015 -2.6706975 4.3035064 -1.0089619 -5.59601 -0.307678 7.484837 -1.4560906 -6.55389 -1.7784324 2.7321813 0.3471504 -7.500933 1.4223015 -3.119452 0.020727254 5.911906 -1.5090355 0.49612042 -2.4153912 -4.0368075 -0.4688666 5.9000916 -0.41207117 -0.13927422 0.13976759 0.6447782 -7.4406595 1.3242792 2.6289706 0.071886785 -0.77985865 1.707355 -3.2365973 6.5513945 1.6106755 -0.9519157 6.4033294 2.5261247 0.06338268 4.796424 0.099992506 -2.6278536 0.5037339 -0.31557462 -3.3891804 2.159803 -4.347454 -6.3587685 -2.1858172 -6.049496 2.0723379 4.374295 -0.5182784 0.79375 -1.8115604 2.7897422 8.45397 2.0029554 -1.4474471 -2.831009 -1.1492103 -3.6906552 -0.8710868 -0.57210445 -2.1624937 -0.83439666 -3.4140234 -2.2307532 0.14920796 -0.45820886 -1.4759179 0.6755938 0.014187807 -4.32066 3.3512697 1.5508552 6.0352397 2.2997637 -1.4734471 -3.4903529 -0.6410879 3.7136247 -3.325012 0.40696135 -5.277015 -1.0108027 -3.3007414 -6.106618 1.054735 -5.7189703 -0.6986461 -0.2102499 1.1987259 0.8502675 3.3824306 2.0898879 -2.4879904 1.670157 7.3523374 4.9950647 -2.8375285 2.8470705 5.962819 0.41432774 -0.6750474 -7.068191 -4.040054 -4.0123787 5.5497007 2.0533807 -1.6134944 4.930324 -0.9067574 3.2908983 0.9881775 1.2313625 1.7388971 3.086051 -1.0798883 1.6970208 -2.7533805 2.0905929 0.19242314 1.0972813 4.0453563	2'-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2'. It has a role as an anti-inflammatory agent. It is a member of phenols and a member of chalcones. It derives from a trans-chalcone.
132472330	5.915797 7.817207 2.5041955 -7.0961504 -3.2541986 -6.4683433 -6.6410384 2.3064382 -11.130505 8.610967 14.53143 -6.4334297 6.4831657 0.92510474 1.5889714 -5.9645796 5.77496 6.023893 -12.034908 3.3948236 -1.97107 -3.6822584 -0.57139087 -10.277636 -6.2513533 5.7601347 4.903302 12.990998 -5.306315 -7.5451202 -1.7712594 -6.709521 -3.8204892 5.077934 14.393247 7.69414 0.3255196 9.174518 0.9558177 7.5655417 1.585107 -8.571436 -0.97662973 -1.1810627 -7.9510264 4.4441934 -0.61280596 0.6816194 -4.263992 2.3536727 9.743053 5.866524 6.508052 6.8322926 2.259101 -4.9782376 -2.33576 0.35960907 1.0073676 -4.0754685 0.85399157 -7.9427934 -2.232514 10.985319 2.8220143 1.5646839 2.8841364 0.33581942 6.2310786 -10.728578 6.1106677 -1.180134 -5.5609193 0.3470238 -2.4373806 2.1058407 -5.0527377 7.639753 3.9998357 3.7711165 -4.1670804 -0.37170607 1.6727089 10.894953 2.7899036 -0.8595589 -4.226433 -0.3870983 9.559401 -7.3654327 2.6610937 4.710536 8.151079 -1.4316622 -3.4924593 -0.4356353 -0.6881978 0.19941889 -0.1728493 3.7453923 4.909007 0.1533149 -5.8802576 -1.7498262 -8.402501 6.005477 -0.9114427 -0.59344757 5.0970364 7.038008 -4.528609 1.006957 -12.672152 -5.6325507 -0.62747765 1.9883703 -6.9978733 7.934996 6.366392 9.750401 14.459182 -1.5863318 4.490244 0.28837296 9.278309 -18.824446 9.882098 13.168715 -4.22982 9.862171 10.126875 -8.315476 -5.5956273 3.264997 7.740669 -4.2786174 4.1333103 -0.69876045 13.172026 4.745673 -1.8761886 0.5856149 3.1849003 5.80424 8.969829 -16.339767 -4.2324233 9.717798 -6.3833194 -2.0510716 -2.0122428 -1.8713478 -10.163742 1.6083343 -0.9561464 0.08228024 -0.27233046 8.412533 14.347704 -3.117748 -12.4505205 7.619353 -0.2796876 -5.761514 9.970412 -0.2768025 2.0475621 12.060461 -4.431087 5.3649206 -0.7636885 8.766855 -0.6616444 4.7690864 -0.840536 2.4771051 12.0719795 3.3189664 -5.786645 -5.4880934 3.271548 2.2541475 -6.2893996 -0.3946149 6.6255407 1.8426232 -6.377257 -0.6786873 2.5934806 7.3248715 3.358873 11.853683 1.7203666 -2.1693034 2.4324706 6.7176642 8.200346 3.6620893 6.3170137 2.5907025 -0.908808 1.7410595 2.4575386 0.5613767 2.306345 -6.236105 2.1299896 -5.216404 4.184482 -2.662144 -3.804981 3.135025 8.690495 -9.246772 5.989034 -4.888015 -0.13760236 -8.70548 5.8966002 -3.1761546 -2.918358 11.105048 -7.574924 3.9630938 -16.168694 5.7703686 -7.0107884 -1.3425488 -5.392261 5.235938 4.816355 2.439013 -1.2431525 -5.8697777 3.0799205 -0.69126093 8.977994 -5.071543 -7.341753 -6.9132366 -2.72264 -1.7381579 1.1948268 -3.6424017 -0.40501708 5.040582 -2.5108845 1.5688126 -4.653026 11.453163 9.4271345 2.4554832 -1.4915336 1.706496 3.345454 -5.71168 10.855958 -2.2360704 -8.909246 -7.6476936 5.309588 -6.6287556 -4.259784 -4.5890317 1.0732272 3.2773583 8.062836 -3.641103 8.95078 -3.0757592 -6.1318116 -2.1271257 2.410722 4.202245 -2.8872883 11.96087 0.02470025 2.7416427 6.4395037 -5.343336 -8.888698 7.8316216 -4.397851 1.4646918 6.8381376 7.9943957 2.2116337 -3.9021585 6.932112 7.7620106 6.710721 2.856111 3.382313 -0.62054026 3.3203018 -1.0676372 2.3457358 1.9871248 2.8363907 2.892263	(7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoic acid.
129626756	3.0007975 5.6418033 2.1039343 -1.6383772 -1.3196437 -8.1412735 -0.7080076 2.0307016 5.0675116 3.3843775 3.9671712 -2.7161708 -3.1766431 3.7346241 0.8942323 -0.90753365 3.5585258 -1.6565025 -10.222513 4.115198 -3.5473685 -8.369117 -7.027611 -0.9088687 -6.3548603 1.5239695 0.06159275 4.097335 -0.13841347 -3.2979255 0.47713205 -1.6073227 1.5875702 4.00756 7.7317934 0.23467311 -0.38801146 5.1408873 -1.6871645 -1.2746737 -6.9454646 1.7702844 1.3210177 -2.192041 -2.0797606 1.3565018 1.881044 0.69979674 -2.895297 3.509589 5.5497365 -3.3108628 4.0281467 0.62644553 5.33873 1.7847179 -2.4706886 3.4737358 -3.485561 -1.3244401 4.086706 -3.9682877 0.34413147 6.4537086 -0.62286526 -0.93667716 2.3427293 1.6890697 1.5405121 -4.0565977 -1.4094349 1.9840341 -5.2399707 1.7255653 1.860578 -0.5028025 -5.929986 5.4872456 0.7964811 1.806701 -2.2111428 -4.022477 -1.5542831 0.4662322 -1.0114138 -2.3342109 5.833626 1.5836328 5.461357 -1.3479911 0.7427844 -0.36606222 -0.42443663 -1.0656774 -3.4708083 1.7395742 5.3153234 0.5707093 0.48169485 -0.93277186 4.6269817 0.31920308 -6.2289453 -1.0802687 2.9637325 0.9707161 -0.017365962 -1.949586 1.2199866 4.3135967 -4.3872323 0.5318467 2.8155632 -0.2448546 9.916783 -1.9794333 -2.0192084 -0.8202742 5.0158005 2.891738 4.5777497 0.6378136 -8.839847 -0.76192564 2.8521876 -8.348745 5.4243937 5.5393143 -2.9919875 5.011132 -0.5010798 2.2400074 -6.349144 4.4785533 10.099131 2.4515412 5.6350303 -0.9717461 7.3678093 4.795141 -0.29012114 0.7393956 0.08012202 1.3635628 5.908882 -4.773877 -2.8497975 7.103194 -4.1590023 0.5824377 3.1290433 2.9573326 -5.9897714 -0.5865921 0.7707171 3.7524033 7.555821 5.0566607 6.4840455 -2.3168705 -5.6476526 0.81573224 -4.5226808 -1.8088653 0.16362056 -2.6469595 11.565335 2.4495437 -6.9758563 -0.7112497 4.2132287 6.0975437 3.4385953 -2.2514987 -2.5363681 -0.6715382 5.63069 3.4619677 1.2043246 0.2592696 -5.0116525 0.5844508 -6.3586655 -0.37914893 0.97585094 -0.5717289 2.4035716 -2.120659 1.2496492 -0.5984349 3.3062055 4.8212633 0.8332664 0.724657 -0.42323908 2.3124144 3.6007845 -0.18835348 -1.2907269 0.40947184 -1.9155786 -0.0075214226 3.5175169 6.3262734 3.97233 1.0930305 1.042649 1.2577333 3.1016848 5.204486 0.81198543 -1.6737036 -3.5369787 -2.7978196 -1.9381781 1.6323191 0.5290602 1.6083788 4.507493 0.1633184 -0.9157065 -3.660567 -1.5387571 3.9119685 -1.5010133 -5.6834874 -2.8624794 0.63418174 1.4257923 -0.12781662 0.6931547 1.6444439 0.79003084 2.5967152 -1.3461735 -0.7540482 4.3219995 -0.8023065 -4.1087704 -3.0748384 -0.3982553 -0.7240713 -2.6555316 -0.24189818 4.8589005 -0.21886906 -1.3857244 0.13653144 0.12615591 -2.0062683 2.1696374 -0.013258599 -1.5855871 2.6851587 1.5468276 3.1743689 -0.5394372 -5.4223633 -1.4289435 2.0547152 -2.9334195 -0.9954883 1.4869635 0.2845591 1.9028172 -2.6762333 1.3781549 -0.7219889 2.9937634 -1.7015727 1.347381 1.1204128 1.0426865 -0.8757175 7.7745786 5.59716 0.8254942 -3.764954 0.08070259 2.7176175 1.3505275 -4.504713 -2.7690694 0.52551305 2.6670127 -5.2158976 -2.7458067 -3.1479933 3.842664 1.9452119 3.172594 -2.6056883 8.513617 -1.1317034 0.3930637 -6.3006988 -1.6237767 -0.12359295 4.9870744 3.834439	D-tagatopyranose 1-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of D-tagatopyranose 1-phosphate; major microspecies at pH 7.3. It is a conjugate base of a D-tagatopyranose 1-phosphate.
121225530	8.080335 10.515484 1.7850355 -5.640935 -2.313535 -8.612382 -7.75935 3.44053 -8.78847 7.473689 11.629145 -6.4669085 4.216016 4.558737 2.2916052 -6.9334936 6.562496 3.5801826 -15.8290615 5.5924397 -3.3524437 -7.1140723 -4.172583 -7.9737105 -8.100352 4.410875 7.127898 11.810564 -4.1568775 -8.127955 -0.95727396 -4.488584 -4.463505 5.5786247 16.177694 5.494771 0.4093905 4.928814 1.404505 2.666756 0.6993947 -4.0314107 0.9188322 1.3256304 -6.2396717 4.4762964 -1.3694758 1.1762134 -2.3012385 1.447959 7.6944566 5.269219 4.675891 5.1773605 0.16479185 -2.9152157 -2.846663 1.1434042 1.5877826 -4.6700764 2.3479357 -6.3316574 -1.8828472 8.251516 1.9807602 -0.09584815 4.323728 0.788892 5.2616386 -10.701161 7.047119 -0.18113561 -7.244346 -0.5362462 -1.9633023 1.0702603 -7.2166743 7.849857 1.8203691 4.740918 -4.185419 0.42486563 0.9198323 10.373349 2.2158453 -2.4587243 -3.6975935 -2.0806143 8.606813 -4.5284786 3.7551687 3.3507328 6.031228 -1.7805943 -2.9757314 1.9554807 -1.3649617 0.2734824 -1.9286048 1.3492938 5.107655 -1.6336653 -6.7935014 -2.3735538 -3.3536758 6.7186575 -2.346829 1.7506373 3.6170738 4.6683364 -4.600107 -0.9022304 -9.670047 -5.7025714 1.0116615 -0.52995867 -7.137047 7.1781325 6.101376 9.381634 12.2675085 -1.6012821 3.5829666 2.157935 8.429978 -17.042696 10.231726 9.689594 -4.6573763 7.197219 8.203865 -3.7177284 -5.7072177 4.846651 9.315409 -5.551327 2.6836417 0.06176357 11.224082 4.959374 -0.70043 0.21028593 3.4137769 5.9475083 8.916982 -12.268805 -4.0794177 8.238667 -5.5686064 -2.5820558 -2.5295265 -1.5234513 -9.210725 2.9191246 1.6226096 -3.0199325 -0.40506443 8.507333 12.562146 -2.334607 -11.534285 7.622863 0.87039965 -4.9947023 8.870939 -0.5441722 5.6309967 11.046932 -3.2338192 3.5619128 -2.627022 10.488655 -0.7536684 3.2130647 -3.9683096 3.853462 10.8206 3.999364 -2.7563448 -3.9729896 2.6304889 2.4132774 -9.552279 -1.9013879 4.528526 2.1512873 -5.681945 -3.0409842 2.5659695 5.2070875 4.0014863 10.593244 2.017291 -2.5867465 4.54746 6.8988256 7.8964834 1.6164612 6.322916 2.6585162 3.2246516 1.9234304 0.70509607 0.6839255 2.3442879 -4.3319283 1.3598865 -6.6737046 4.4408073 -2.662139 -0.37597224 2.4499002 6.6136374 -7.065113 4.877005 -3.3754122 2.050138 -7.6750016 3.7643142 -3.285788 -1.4703692 6.797593 -4.5005684 3.8827755 -11.868884 2.9516718 -8.213766 -0.6558835 -2.3259053 5.703004 3.17561 2.2982807 2.802361 -3.071743 3.3993404 -3.204599 5.173965 -5.2768426 -6.6730185 -10.951204 -4.1141253 -1.9442501 0.43627936 -5.4365892 1.1919514 6.6605806 -3.6064677 0.11117585 -4.19865 6.8980775 7.565368 3.2317426 -0.2677356 2.468092 2.7953756 -4.146334 9.022114 -1.4681984 -9.805695 -6.0351534 4.4685774 -6.297352 -2.8430395 -3.8295093 1.0479313 3.9729075 10.176996 -1.6700857 8.744394 -0.89874864 -3.901348 -1.9520186 1.5820789 0.74338853 0.6999442 10.31508 1.360186 3.2178504 5.440288 -3.4631748 -7.9108295 6.4789176 -4.330902 3.6776655 6.917674 4.4550953 -0.16750187 -2.0507464 8.299291 6.571231 6.188524 2.5571208 4.3182526 -0.68396735 1.0186591 -1.7026532 -0.3661024 2.5107687 3.4716246 3.0425365	5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate is an epoxy hydroxyeicosapentaenoate anion arising from deprotonation of the carboxylic acid function of 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoic acid; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a 5(S),6(S)-epoxy-18-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate. It is a conjugate base of a 5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoic acid.
25245982	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-6-deoxy-beta-L-mannose(2-) is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a dTDP-beta-L-rhamnose.
91828248	-15.267277 39.83505 21.212374 -2.86042 4.360976 -109.68358 13.181907 -3.5690658 67.51423 22.9854 -3.5261517 -26.119717 -55.255943 39.55333 30.424337 -15.011669 30.66688 -48.188633 -134.42818 63.120632 -32.96133 -84.12098 -61.255238 -26.116898 -52.092655 13.53168 12.392054 34.495953 9.842449 -33.63254 13.456383 -9.583593 15.807508 48.68475 96.42941 -1.4856235 -27.869867 57.61948 11.388712 -0.3781549 -61.731342 22.89122 -12.0709 5.209083 -15.998942 -1.7825828 -6.209402 37.60567 -4.227433 117.40362 39.741863 -17.934921 56.15716 6.317068 87.39443 2.4774976 -22.808292 54.527985 -21.92081 -10.070218 23.547256 -40.322998 3.8749323 31.655796 -33.987095 -0.84947574 24.32329 23.462822 -3.0477545 -43.516502 2.727787 24.80909 -58.55076 26.613213 0.96334463 -36.826126 -96.63484 63.649773 -5.1058617 15.540241 -54.880913 -38.742653 -28.82601 16.697311 31.296043 -13.071601 49.30403 13.531493 43.52976 -20.439444 -8.580829 -1.4101095 -2.419823 18.338324 -11.193469 -28.008327 47.281273 16.24501 3.7796712 -21.528156 54.450916 -6.471197 -75.268974 -2.2648485 52.134174 24.973452 -6.101634 4.440743 8.190201 28.198528 -41.19622 35.892017 21.89744 -10.761106 81.45956 -52.76012 -23.346256 28.90732 58.168118 43.0775 52.401516 19.63903 -62.562775 -20.645035 36.641144 -111.99291 91.85573 43.171635 -70.608055 44.638313 -0.9326738 21.141386 -69.19711 92.79372 118.54425 26.53491 28.78828 -19.694632 83.159645 77.22778 -46.400887 -1.4275588 19.031673 22.724333 121.26937 -40.465527 -42.857983 90.17634 -70.9962 12.127132 49.24816 24.132046 -51.925682 22.289684 -1.7305752 32.507977 101.37943 55.147476 108.81885 -25.22864 -102.10022 6.83348 -47.553814 -1.4742802 32.94561 -13.824725 155.43016 43.83633 -61.128944 -1.3514378 45.911983 63.247967 43.814247 -12.354651 -18.042206 3.200213 69.67027 68.761154 -17.290361 -11.188063 -60.981136 13.466998 -54.85683 0.70174897 5.737512 -21.715345 15.541999 -44.585697 19.01596 -6.0307345 35.55696 29.8612 14.315378 38.012188 6.9364276 38.807255 8.799141 4.435292 12.195517 13.572328 5.070854 -8.370868 30.871582 76.39291 30.016344 -5.231439 -15.041186 4.176686 -4.093435 44.668617 11.138761 -16.741663 -43.599957 -23.679218 -30.028135 47.318535 -10.313957 1.5707672 25.168528 -33.677505 -13.130936 -6.0492764 -2.0150638 51.42192 -22.693565 -53.865616 -55.076035 17.009455 27.037563 27.012987 0.4945031 14.495155 16.572119 7.269594 -13.562855 8.2629795 61.435745 -5.0712447 -77.92902 -35.37198 -18.181099 -7.6332927 -3.057929 -13.758263 47.344666 14.144871 9.949873 -41.09293 -13.62854 -14.082495 18.791561 18.283272 -35.62173 33.294804 36.22315 48.42668 0.07532129 -81.97331 -35.69508 22.822649 -41.655037 -33.481365 13.35989 -7.999176 12.148933 -22.863544 38.73986 30.712622 55.566116 -11.256016 5.8420453 1.4187616 7.2445097 4.3042393 84.586655 76.45401 -9.600791 -37.773148 40.986217 36.4542 2.558075 -17.968977 12.533675 3.6141 53.789917 -49.280975 -33.554832 -24.237486 67.85593 18.42069 25.55245 -33.43428 96.211876 -9.480027 24.73502 -81.467125 -15.20175 -22.62419 44.766586 20.574276	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-{alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[alpha-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
5280795	9.088047 9.444966 -3.5884001 -3.1971152 -5.442107 -4.7203116 -6.5699935 0.29436302 -4.0744247 9.288978 7.2336054 -10.030971 -0.24062642 13.537329 0.7605049 -0.025170416 9.969094 -1.6982453 -6.7151113 5.5840335 -9.500941 -4.4989953 -8.537221 -5.5873322 -8.607994 2.4985304 2.20144 17.899778 -1.374213 -4.2841706 1.4737427 1.0645798 -3.2639427 7.2415524 14.325796 -0.2493036 -1.6402168 2.3329062 -5.837659 1.1055028 -4.0813766 -2.6479151 10.604068 -0.6988505 -5.2286167 -3.8352842 3.3145769 -1.6008308 -1.5737437 3.4560966 6.970671 -1.1703768 3.968348 1.7125591 0.78020066 4.28347 1.3352207 4.322919 0.10234706 -1.5005032 3.193335 -8.347576 -3.2747118 11.288216 -0.42241383 0.59329706 2.5717082 3.8040957 2.1978745 -6.269516 -1.2536838 3.3265917 -5.746841 -2.955202 3.668402 -4.983145 -3.8753097 13.890981 6.4299803 5.2085013 -3.8308282 -0.88968325 -1.27385 10.482862 3.838943 -6.484689 2.5766282 -5.771303 17.37229 -8.216643 3.541275 -1.601206 -2.6761904 0.9065024 -4.4947705 5.1899014 -3.0049736 1.1489824 -4.687012 1.320799 3.1473987 -7.9727764 -9.052209 1.2392043 3.9169397 5.4369035 -7.81336 -2.71813 -3.5462103 8.066268 -7.894111 2.0691857 -0.35269293 -1.9751498 3.6045887 -6.3861413 -3.3633807 -0.72038734 8.313044 10.98607 4.4935784 3.8819106 -2.6934004 -0.8863568 6.2035584 -12.052253 10.535257 6.2334957 -3.7024603 7.383433 7.5305324 -1.7672892 -11.520019 1.0412921 9.000084 -0.1770646 4.768965 4.769924 9.429691 6.372387 -6.945147 0.16927806 2.4506578 7.979922 2.2152588 -5.724962 -7.4187665 7.3166475 -5.217892 -0.7969207 -4.941999 -4.4672847 -9.499783 5.8125863 4.4672565 -6.3580923 2.0400887 5.680063 7.0401 -4.2154903 -5.29899 3.8538127 -5.732028 -6.4901795 -8.571721 -1.6219765 7.4524674 2.7430243 -1.2535697 -1.5689796 -4.614467 6.1054487 -0.2905438 1.9294517 -3.162356 -3.3940265 -0.6632796 7.358698 -4.3542604 0.32925949 1.1744456 5.3651323 -5.3734016 -0.96225876 6.0198555 0.3092545 -3.1978607 0.09853317 3.1517963 5.8796616 7.7346964 9.1046715 5.5160055 -6.857849 0.00710994 3.0425043 6.937875 0.48732266 4.203579 5.4802217 5.153344 -0.007618457 6.1238546 6.7028694 3.73578 2.7914422 2.9896402 -4.367059 2.8014429 3.081464 1.0690243 -1.6811663 -3.1213706 -5.585004 1.9901029 1.5407763 1.6002817 -6.558208 0.43083546 0.35996136 4.2762313 -3.4502454 -3.5462945 0.47753817 -5.175491 -5.287556 -4.88421 -1.5828044 -3.430852 6.7059026 0.9020244 -1.2127504 6.1094117 -1.968881 4.30718 1.2214087 4.4160833 -0.28544018 -0.18162738 -9.151346 -7.8665323 -4.905531 -3.8461697 0.4376507 -5.2380047 3.3520453 0.5045288 3.501724 -3.4670334 -2.3775675 4.8367314 3.411428 -0.40715873 3.9768205 0.6569857 5.476436 7.579173 -4.146868 -2.5364995 0.09725906 -5.253892 1.282536 -6.397632 -0.37330216 -7.2367845 -1.0350574 3.8506055 -1.8722363 6.335016 1.4847093 -3.1854484 -4.163055 -3.7080107 8.230316 4.37123 -0.8297311 -0.111954615 1.539444 -0.9598824 -9.149747 -14.065643 -1.3617772 -2.9675922 0.9031528 2.361393 -5.723347 -10.609475 -3.1577284 9.664151 5.701451 2.3173814 0.9855533 10.850498 0.4045179 -2.136748 -11.817877 2.3024192 -2.9419694 -1.260044 5.73103	Calciol is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a human metabolite. It is a seco-cholestane, a hydroxy seco-steroid, a member of D3 vitamins, a secondary alcohol and a steroid hormone.
70698989	5.6867332 11.715606 3.3811216 -11.784961 5.777643 -11.037149 -5.355188 11.133043 -8.850116 6.583936 11.543407 -13.477492 1.620548 -4.088333 -2.5458517 -6.486563 -1.1105461 9.087363 -19.460302 1.3546256 -11.278958 -8.588264 -2.51935 -21.553448 -6.751384 13.111766 1.2850302 14.821736 -10.656408 -10.3667555 2.4297745 -7.84866 -1.5918072 11.273853 14.053511 10.159702 -7.656174 23.458845 -4.777782 10.4227 -4.178027 -14.4817705 -2.4967372 -4.6860385 -18.73307 0.21772224 -3.2277882 5.8035207 -1.3110588 10.764122 13.052512 6.103683 10.549049 9.687843 9.40062 -12.887828 3.4403768 -1.5439681 -0.77774847 -9.034267 -2.9458587 -17.912878 6.5753274 22.120173 8.780649 1.3212897 0.44876796 -3.1205075 6.2062726 -2.5634372 0.19698486 -1.0955049 -10.981861 10.050024 -4.112417 2.63875 -4.963761 10.809751 2.6796522 4.197554 -12.701003 -3.4931853 0.9058793 12.596311 2.6011465 -1.655473 7.1173415 5.9206476 22.568588 -10.183982 3.159632 10.118566 9.255581 -2.3132377 -0.87184334 -0.62000585 4.2279143 -1.4680179 10.01012 13.59977 11.165558 10.113556 -9.055315 -1.7813585 -13.253885 6.5337725 3.3524194 2.5306363 6.76599 17.421124 -11.071353 6.66092 -15.240297 -2.7028503 4.7853703 -2.1435394 -5.0531726 6.4920444 10.915749 16.405401 20.674988 6.8882813 -15.142866 0.53734 8.557549 -26.426428 15.929446 20.062292 1.0805854 13.293805 20.499321 -10.368653 -8.062309 10.079784 14.494271 -5.741444 8.239831 4.3218684 24.869627 0.91531754 -9.492772 1.4651836 1.6502888 10.17453 20.766743 -26.633846 -8.797785 22.590424 -17.489283 2.7686105 7.6623373 0.5427846 -12.909057 5.2773056 -10.269195 7.270576 11.93543 20.284094 26.166838 -3.1190822 -17.84641 3.6633346 -13.1907215 -12.619148 14.495848 0.62841094 13.417071 14.898884 -9.404458 11.422253 7.6916013 17.52149 -0.84831375 -0.59863156 -5.221127 -2.8132753 26.878689 10.489752 -19.843805 -23.124569 1.326864 2.8103597 -9.037757 1.819823 14.566788 9.159768 -1.4183517 -0.95538765 9.531429 14.422387 6.293751 22.634247 -4.0509915 -3.068481 -1.3048549 4.1215396 2.0835698 10.805026 7.3392167 1.6317132 -12.414838 -3.2914379 7.6207643 7.303886 4.7620606 -10.906802 0.2581191 0.2306416 1.4377227 2.4001856 -6.2267294 -1.970865 8.178871 -14.900503 -0.5134728 1.0747218 -11.287178 -2.1518424 15.614607 -5.5406814 -6.6057854 8.984349 -8.11128 8.583473 -30.453875 1.6789999 -10.941094 0.09541623 -10.556615 12.727682 -0.36424658 4.4974365 -10.384299 -7.293135 1.6454052 0.22486757 19.927786 0.11984948 -8.468747 0.4824411 -0.36951056 -4.601111 6.7245398 -5.5050597 9.186541 5.3923264 2.6337929 -5.704658 -5.8231106 13.653535 10.916329 -0.6419919 -0.07712163 4.345658 2.6940253 -5.404318 10.252493 -14.907365 -11.55802 -7.026156 4.376535 -9.780129 -2.2928743 -8.338795 12.647186 -1.2944832 4.0462847 -9.29203 13.569902 -6.929984 -8.748969 -4.6902695 3.470114 0.07288058 4.802419 20.716963 -7.1810946 -9.736361 11.917652 -5.150922 -6.1885095 -3.0521832 -6.374028 -2.7989464 17.10816 4.484033 2.9264503 -1.56499 11.591889 8.15714 14.888906 2.3077583 11.397175 -2.8450222 6.7908854 -12.379195 5.617386 1.5795673 7.145175 9.183979	N-(icosanoyl)-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is icosanoyl. It is a ceramide phosphoethanolamine (34:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an icosanoic acid.
70697764	4.408485 10.902813 2.6899476 -2.7121089 -5.6954436 -21.619442 -6.0578513 -3.0462887 15.174541 14.165338 9.193297 -11.734497 -11.861254 23.223457 10.781559 -2.506893 19.721464 -11.522764 -33.316414 15.5516405 -9.04056 -25.27145 -19.746304 -4.4158177 -20.722818 4.2320952 1.2268178 25.27253 1.9085311 -12.659553 4.9915423 2.3621821 0.7762568 14.496672 30.08202 -1.9159857 -5.7179427 14.191072 -4.5540705 -3.6616495 -16.03473 9.144282 13.90555 -3.2187204 -3.8543203 -3.4334872 1.3104602 3.284138 -1.048309 24.779528 13.665025 -13.116099 16.0403 0.4048565 16.923983 10.724512 -4.377506 15.689958 -6.533385 -3.9173515 12.051591 -14.913527 -4.041886 22.05962 -10.862258 -5.7985954 6.6674585 7.266885 3.5588136 -12.224633 -6.8373885 7.0172205 -17.606403 3.4958205 6.472507 -11.015867 -17.663616 23.467354 2.9695733 6.7227807 -12.002053 -7.3084164 -5.5112834 11.066559 8.057761 -8.878781 11.777959 -5.5168967 19.235264 -7.9671764 3.9200583 -2.3216696 -2.4814727 4.494979 -2.4252713 0.027716905 7.5651674 6.905141 -4.280455 -8.701996 10.221425 -13.591493 -19.47817 1.5240406 15.073106 13.307043 -8.116752 -11.118237 -3.304913 13.556882 -16.01856 10.968444 7.25596 -4.1623254 20.822199 -15.728739 -4.948593 2.9970915 16.895489 16.65478 13.575277 8.100548 -12.104239 -4.82747 15.60321 -34.413673 25.863756 9.532005 -17.249516 17.13878 1.8066044 4.3437634 -22.193405 18.405615 29.536032 10.126306 10.071069 1.8373065 24.20018 23.264412 -16.293098 0.34661797 4.1878133 8.838836 22.45601 -17.026165 -14.76083 20.069767 -19.034887 2.4950042 1.9770377 0.45572475 -16.872978 7.171851 6.5322914 4.190452 20.833134 16.216604 27.334301 -10.077161 -24.041138 4.291735 -13.236207 -6.0568466 -8.559929 -1.9122499 35.992275 11.179614 -17.758999 -3.676411 10.701773 18.39499 6.9612455 -0.27586335 -6.647092 -3.113994 9.979089 19.694752 -3.932396 1.6225369 -15.152455 9.305301 -17.993963 -2.181832 8.873533 -3.787148 -4.248213 -6.668783 5.5431566 0.34085792 12.976718 11.474729 6.9670625 -0.7727431 7.2519274 7.784348 9.78687 -2.0686123 4.658875 8.142432 6.536829 2.0673852 11.401586 22.898548 10.033421 4.9729447 3.4316616 -1.1018298 2.295539 14.032016 0.93620765 -3.581512 -16.801733 -14.092876 -2.4382322 10.015117 1.3817396 -1.9629552 4.3320346 -3.4000618 4.461969 -8.050674 -5.5217295 8.365963 -1.4965218 -18.22149 -12.948958 4.868831 7.219974 12.191902 -0.70143646 3.4724958 8.411961 -3.2380269 0.967799 5.3012486 14.599969 -1.1279832 -16.774864 -17.979567 -9.949895 -0.6738249 -5.6128807 0.7854026 0.2879705 1.7667822 0.09962142 0.5716762 -6.655877 -8.77759 3.1056895 4.4156413 -8.58428 5.730553 7.9778247 18.312195 5.0467377 -19.09176 -3.6936722 4.2672935 -16.9185 -2.9742262 -4.860933 -0.98579973 -3.6788096 -9.384215 9.098636 3.4398632 14.035899 -4.0951543 0.33113408 -2.7652922 -3.5395756 11.426112 22.36155 10.765935 -3.293711 -3.6343505 4.6288447 -0.80828595 -12.792266 -4.982511 0.5945171 1.5622977 7.9524913 -15.488252 -19.577272 -4.592094 22.852024 9.171535 8.828468 -5.370261 31.782309 2.2576578 -1.1557546 -26.714943 -0.68715346 -6.608695 8.864975 10.684419	Sapinmusaponin Q is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a member of oxolanes and a tirucallane triterpenoid.
86583348	2.925928 7.4668064 2.1543236 -5.8987064 -2.7173138 -6.4585447 -5.7398977 2.8974366 -8.516603 6.3718085 10.512132 -8.081079 2.7350385 1.1730781 0.23112696 -3.8453286 2.1492891 3.7645075 -11.070206 2.1803563 -4.5240245 -3.9049885 -0.6170668 -10.099087 -4.539137 6.5804033 2.7694805 9.871599 -5.040539 -7.8311644 -0.7336024 -6.9638696 -3.4405646 5.5460324 11.173241 7.00039 -1.3183498 9.736268 -2.2826827 7.26665 -0.37305906 -8.770191 -1.2800846 -1.8020297 -8.735463 3.086479 -0.6040758 2.6281168 -3.0306442 5.4165583 8.579167 4.6913667 7.158327 6.729805 3.8647387 -4.5816526 1.4279151 0.6054427 -0.5322768 -3.9433396 0.15606534 -10.1564 0.9641792 11.51571 2.6873193 0.6944536 2.8823888 -0.942295 3.1915693 -7.156607 3.946149 0.195969 -5.3709197 1.6719313 -2.97272 2.8734791 -3.0156386 6.844011 3.302626 1.9590819 -4.8535857 -1.6898329 2.37503 8.7733755 2.875144 -2.6163108 0.72494584 2.093215 10.06065 -5.935726 1.6432192 2.3267395 6.0434446 -1.8811486 -0.83545136 1.9828465 -0.3723839 1.0531671 0.9022927 3.6280823 4.8896313 1.5140418 -6.0177217 -3.244653 -6.8489976 3.4992359 -1.6827329 2.3798246 3.5588415 6.7661767 -4.8825097 0.108961284 -10.786391 -4.055192 0.47037745 0.8812274 -5.8786488 6.037087 6.6397443 8.948426 12.377834 1.5866908 -0.35062662 0.606529 6.205127 -14.4762 8.2801075 13.259914 -4.411799 8.144231 10.211892 -5.520398 -5.0030336 2.701173 7.9571733 -4.21042 2.3367305 0.115541235 13.372937 1.9278512 -3.749617 -0.13714753 2.3387098 5.9016542 9.320983 -14.44874 -2.653067 8.397795 -6.219574 0.29887065 -0.8318066 -1.2790632 -11.198815 2.3751988 -1.4111958 1.464124 2.3646424 8.534473 13.262621 -2.4773293 -10.815795 5.1050944 -1.6643777 -6.4285893 7.856475 0.3210367 3.8807812 7.640677 -3.2601619 6.932033 0.49623525 8.693065 -0.36405426 1.9543587 -1.4520886 1.972465 12.166114 5.478004 -6.8541055 -8.652717 0.8226155 1.6816016 -5.8096385 1.8406134 7.4210434 1.7644814 -3.1437309 -0.5593387 5.2906914 7.910488 2.7703054 11.438975 -0.32632056 -2.2601244 1.78124 5.22416 4.859732 4.9088535 4.0735574 0.9655282 -1.5433862 2.221741 3.4566615 1.0791454 4.1669135 -5.0112653 0.03094871 -3.120657 2.9208963 -1.14294 -1.7250627 1.0664679 5.750905 -7.2402964 2.976692 -2.0701876 -1.7858316 -5.7091637 6.600753 -4.279924 -3.3526492 7.4031596 -4.7446346 4.475798 -15.91999 3.4378781 -6.6514745 -0.40043896 -6.276886 5.8313136 3.6654754 1.6300064 -2.416108 -4.5335474 4.539252 -1.5378504 9.969923 -2.47042 -7.091544 -4.6135263 -1.374105 -1.7026047 1.8575021 -3.111984 3.511311 3.870333 -2.2921464 -0.06941307 -4.3361 9.8559 9.194446 1.8655386 -0.9696574 4.218864 2.8672836 -4.8124804 8.9398155 -3.3715434 -7.863851 -4.2445016 5.4212546 -5.0977116 -2.619097 -3.8737218 2.4623957 3.3334997 5.464245 -4.1426306 9.09483 -3.6542156 -3.4560802 -1.9052758 -0.46632016 2.5183585 1.4086493 11.669453 -0.8621888 -0.43661022 6.012121 -3.947515 -6.657059 5.0300426 -2.8994887 0.862206 9.271996 6.03904 0.34325123 -3.4341753 7.691047 6.275003 6.843143 1.9717729 6.90588 -3.685849 2.4444103 -4.495615 1.2191571 1.4919796 2.4654503 3.0738187	(5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an icosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid.
5282175	2.9605103 6.1695833 1.0162107 -5.832685 -2.0782251 -7.130373 -4.1156693 3.693136 -2.9755814 5.5205817 6.034714 -7.769115 -0.39906672 1.4073284 -0.6843007 -1.2321523 3.358475 2.7797704 -12.708839 2.6849158 -5.390964 -7.5970254 -1.8984246 -10.34631 -5.1206703 7.118808 2.7408605 13.372537 -3.3374343 -6.633881 0.7926471 -6.5373893 -1.572489 7.269262 11.849755 4.784341 -3.2199152 11.080153 -3.0894783 5.3385468 -3.9110038 -5.3834434 1.1396693 -2.9211395 -10.393713 -0.48540744 -0.25997913 3.3638277 -0.9754175 8.799277 7.799976 0.78352904 7.4214797 3.9822114 5.938399 -4.387621 1.2279193 0.7667551 -0.9469716 -2.8838165 0.7418364 -10.288097 1.1654742 13.225562 1.0704545 -2.1893373 2.1747487 2.3898823 4.6593394 -6.9380336 -0.17094545 4.136261 -8.639226 3.4418933 -0.06293816 -1.170648 -6.8163266 8.926635 3.4206884 3.520116 -5.856572 -3.5425005 0.30735144 7.2926297 3.1452599 -2.5886424 3.2136946 1.4344637 12.020195 -8.06389 1.6046376 4.4859333 6.552745 -0.34267476 -2.018484 0.8777834 2.790388 0.53899574 2.0039496 0.49852824 4.584071 0.47674787 -7.325544 -2.4838657 -3.4135747 4.570289 -1.9667342 -2.2254543 2.1052177 9.64515 -5.5944724 0.34874505 -7.6299987 -1.5388967 2.710784 -1.2598454 -1.9332087 6.632685 6.096835 8.247728 10.640533 1.576146 -3.6227431 -1.1448476 5.7740006 -17.84281 11.31873 11.645704 -4.2335367 8.999151 10.800006 -4.706901 -9.309714 5.9592896 10.863496 -0.8696249 4.386438 3.059307 14.323424 6.684465 -5.753613 0.33989832 -1.2482579 5.1740375 10.674819 -14.636864 -5.4951563 10.986966 -9.1597 2.3155553 2.4223812 1.0048709 -11.890923 1.4628239 -2.7970111 2.393875 8.23978 10.169662 16.494268 -6.0184813 -16.156975 2.3167758 -5.0661516 -7.309109 3.8801005 -1.0385673 9.527268 10.697306 -8.3889885 5.3782306 3.533684 9.151574 0.1756709 3.1683488 -2.4298472 -0.67014146 12.788398 8.533211 -9.341755 -7.8725157 1.7725797 1.6964009 -7.666588 1.9411947 7.453688 2.3402472 -2.881894 -0.40776843 3.1930175 8.084801 4.18604 13.545623 0.6139798 -2.2944844 0.24473399 3.418138 4.590339 7.1727834 4.79801 3.549395 -3.2864618 -0.0802242 5.406865 5.705635 3.7032342 -4.112603 1.3620739 -1.5084673 1.0522988 2.105843 -1.3159575 -0.43009526 2.2737207 -8.82987 0.8133879 0.54827076 -3.681684 -4.746323 6.374059 -4.4594707 -1.9077331 5.327014 -6.4763103 6.293024 -15.81332 1.0594306 -6.799859 2.2202728 -5.149676 4.172405 6.271877 2.0109882 -4.038401 -5.5829897 2.0391884 1.6029935 13.1020355 -0.84349024 -6.1190658 -3.8434477 -2.820192 -0.7195257 0.8472049 -0.31258753 3.0397632 1.8087375 -0.19380106 -0.08059638 -3.6576526 4.741638 8.667737 0.99627256 -4.069813 2.0778844 3.814461 -0.83821994 8.847989 -6.8349266 -7.584326 -2.7055635 0.9111082 -6.636733 -1.8254273 -1.7507937 4.115427 1.4711508 3.1734693 -5.498209 7.936903 -3.66911 -5.145406 -2.132088 2.423948 1.9731485 4.4558997 10.731473 -1.7956133 -4.718777 4.4177537 -4.196033 -5.8814673 1.6068829 -1.9281986 -0.6979364 7.5035086 1.0498793 -1.4746139 -4.930012 8.449289 4.2913017 6.1089835 -0.038494125 11.1078 -2.6571832 2.5715075 -11.159014 4.384953 -0.77958 3.81596 6.27047	Isopropyl unoprostone is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It derives from an unoprostone.
46173376	-0.4744538 4.6404076 -2.5136719 -4.805112 2.5841892 -8.171295 -7.9777055 2.3526742 -6.765203 6.115216 10.075552 -10.472384 4.0737514 1.7283342 3.1995308 -3.3739655 2.957053 -0.32135427 -12.482282 5.2269993 -3.6684225 -2.6106498 -0.5001079 -9.373044 -1.4163994 1.5819967 2.195207 9.477048 -5.4146886 -5.532715 -0.10627109 -1.4187002 1.2140735 5.560624 3.4516115 2.853723 -1.7983402 5.0220947 2.083791 3.1373153 -3.4320061 0.070610985 -2.504245 -3.1789896 -3.4504454 -3.3410985 2.4608665 -3.4986417 -2.075218 4.3442388 5.332718 1.0836916 1.4009608 3.0696163 0.7809447 -0.98098665 -3.3342257 -1.1521052 -2.0189762 -3.2814877 -0.66557956 -1.9807703 0.8907988 4.0100775 -0.023523457 0.88809466 2.1874087 1.4988943 -0.39886147 0.9301858 4.3627224 1.1077616 -6.0754223 2.2641363 -3.3624747 -3.2601962 -6.207864 5.5172973 5.6820855 9.027174 -3.4630802 -5.2598515 -4.914167 4.7865725 1.7739409 -2.672644 -2.9645045 -0.8480264 9.364093 -2.9288182 -1.5137486 -0.5576664 0.30561987 2.435061 0.21720797 -1.2922597 0.85502666 -3.4402022 -2.4644523 3.1942978 3.3456078 -1.1405878 -5.701189 -1.4886111 1.6309819 1.6473287 1.8986467 -4.4193707 1.7686967 3.5596347 -4.9724855 0.013881162 -6.555206 -1.2466837 6.469595 -3.4350538 2.290757 2.2071898 0.41998205 6.440439 4.8267465 -1.7748575 -2.841161 -0.86367565 4.453781 -8.263952 6.3122063 7.416356 -1.0817679 3.745683 6.3410788 -2.6057765 -5.411516 3.2841103 4.3683047 -0.6706918 -1.5886704 -2.2287526 7.675631 4.360505 -2.0970185 -1.2579569 1.175785 3.338739 8.931646 -9.687883 -4.2590146 6.071906 -7.302108 0.9015826 5.422016 -1.2548112 -5.359836 2.5251524 -1.682201 2.0142684 4.7400093 3.76639 5.815247 -5.1873827 -6.6290846 -0.1868677 -1.2957654 -3.906569 9.259467 -2.6391597 8.618785 6.5551124 -3.572773 -2.216395 -1.5264624 4.25508 2.8855996 0.4518868 1.8506719 -2.179337 7.0871353 2.7107894 -8.001416 -5.5437756 5.4126806 -2.2291992 -6.6541996 -2.8878484 5.061948 1.0804297 -5.037973 -1.0751954 1.4981282 3.6282966 7.378832 3.6767156 1.4345918 -0.2747779 -5.3878293 3.2151172 5.63573 -0.12497459 3.555368 -0.66497576 -1.7696608 -6.675942 2.4001486 3.9303176 -0.41907683 -3.0157664 0.79859406 0.41453892 5.2731905 2.2176716 -2.9916768 4.9558797 3.7109373 -4.237936 4.2931314 1.0831555 -2.870804 0.21713844 2.1538064 -1.1059378 2.1034503 -1.8167183 -5.9992723 2.003477 -8.664931 2.6565993 0.95815414 -2.4739075 -3.40925 1.0814645 -0.29217532 5.535188 -3.3142745 -3.3762262 -1.7583401 2.4306748 1.3622706 -1.1862968 -0.34251225 -1.999941 1.5774195 -1.493464 -0.068924844 -0.57184625 0.50043523 -0.6930975 2.0244544 -1.1329218 -1.0114707 5.2936606 4.085015 2.3579009 0.7289655 2.950397 -2.3908894 1.1611195 3.6851592 -6.4953346 -0.4721536 -4.675308 1.4112692 -6.7852488 -4.5486665 -1.1366737 -1.4819374 1.1385436 1.4893465 3.7964528 3.1811018 0.94150233 -3.6153827 -2.4414074 2.833388 5.348987 2.6415277 -0.64442515 1.3673939 3.840202 3.450983 -0.17695183 -6.8867493 -4.573159 -3.605019 1.6730137 6.087177 -1.8791168 4.335637 -0.3167159 3.2669337 0.02174601 3.2974613 -0.48534244 3.4781675 -0.17912732 2.4671476 -4.7742567 3.0914028 1.0019518 3.6149974 5.6966205	Feruloylagmatine is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.
3459760	-0.5873635 2.5804524 -0.9481047 -0.6567513 0.3380305 -1.2096294 -3.2705355 0.114260234 -2.6926665 0.92241275 2.4341664 -0.96572495 0.82979953 1.0901253 1.4894656 -0.76836556 0.21129802 0.37816405 -3.102796 1.9024844 -2.3302567 -0.2753501 -0.8015245 -1.6537663 -0.48398843 0.39820668 -1.7320093 1.9149827 0.4178248 -1.9320339 -1.4816545 -1.3974668 1.6219518 1.2442899 0.12716319 1.2516383 1.3438282 1.0002351 0.9440329 0.024026267 -1.7809076 -0.98089194 1.0162404 -1.3435024 -0.7091253 -0.8070798 2.7369933 -2.3946753 -1.5095352 0.49349853 2.3864284 -0.38184446 1.9101958 0.9257135 0.02274552 0.68389726 -1.5391911 -1.6947029 -2.949916 0.32433334 -0.2294206 0.32513 0.63962704 1.298486 -0.027606454 1.790407 -0.8707423 -0.029807575 -0.69209665 1.1214132 -0.25121742 2.623427 -0.88375753 -0.42363572 -0.79468465 -0.003115639 -0.07781884 1.5266012 1.9229686 2.5918849 1.1906097 -0.48632166 0.8590315 0.43370456 -1.44245 -1.485774 1.0870727 -0.59775645 2.873002 0.4203024 -0.16338626 -2.3264983 -0.03638965 0.23336148 -0.5049209 1.4524567 -1.0747902 0.07519521 -2.3402176 -0.18711528 0.32997024 -1.3634839 -1.9010953 -1.3145982 0.88155746 -0.0614527 0.840341 -1.3158655 0.34867013 1.1750922 -0.1157306 -2.328434 -1.4247003 -0.92764103 1.2347226 -0.76534873 1.7817569 0.23742136 -0.47188997 1.3863665 0.41914043 -1.5029433 -2.0596151 -0.39113212 2.143977 -2.2131376 1.5661783 0.95436096 1.1036458 -0.18043448 2.324501 -1.1234897 -2.6489904 1.5530195 1.7161465 1.4369962 -0.12386009 -2.1072092 0.45500875 0.31296444 -0.5085203 0.729405 0.40889823 0.89221567 2.5095527 -2.518638 -0.58292454 0.9901992 -2.0840633 0.6593156 2.504804 -1.809135 -3.7612066 0.12695903 -0.6448691 -0.13115135 1.7595134 -0.56116855 -0.67127025 -1.9683762 0.35555917 -0.21099953 -2.035819 -0.9229191 1.6162659 -1.3861542 3.958501 1.5986111 -1.1208652 -0.47631633 -1.065928 -1.4387162 2.0221057 -0.70896006 2.0432189 -2.3073936 1.4362442 -1.2110627 -2.3563592 -0.9840466 2.956062 0.57303035 -1.5307226 -1.2541533 1.7729135 0.3538525 -3.841949 1.8774998 -0.6549034 0.113207676 3.3578784 0.5234753 -0.96613353 -0.94175947 -2.1486003 -0.89055675 1.7242993 -0.7458768 -0.042456664 -0.7265137 0.6115787 -3.7386365 1.491682 1.0461019 0.12375216 -0.24396534 0.08463982 -0.47172564 1.5831816 1.6291887 -1.3509836 3.8588216 1.8983529 0.113988124 2.8752198 -0.23108804 -1.8522682 0.8917506 -0.15412165 -0.3309348 2.244691 -3.79776 -1.5828232 -0.96271324 -2.9356403 0.26483846 2.47981 -2.6293824 1.0397247 -1.1564566 0.7307408 3.2516308 1.5855241 -0.48970222 0.2871573 0.20084898 -0.8769169 0.47284976 0.3461345 0.9866915 0.28177202 -1.9852978 -1.1088785 0.7761196 -1.548417 -1.659807 1.5179391 0.14709795 -2.7413425 0.816633 0.2625563 2.4826736 2.369059 -0.15209684 -1.5030556 -0.8274172 1.4098735 -1.1753377 0.48203328 -2.189918 -0.33668143 0.07654072 -1.7130903 0.91211265 -1.9350897 -1.1720498 -1.001606 -0.05413778 0.99825 1.9320679 0.31155202 -0.68175185 1.1309744 2.6847615 4.0524554 -2.9416842 1.6948581 2.5820794 -0.7169825 -0.8120485 -2.372587 -3.43905 -2.4029253 2.5732808 1.8154831 -0.48165438 1.4080694 -0.120536506 0.73660433 -0.6228113 1.2015556 1.284991 1.1289003 -2.213273 1.6112523 -0.055222496 0.81434566 1.4500943 0.40858185 0.50658095	2-(chloromethyl)pyridinium is a pyridinium ion obtained by protonation of the nitrogen of 2-(chloromethyl)pyridine. It is a conjugate acid of a 2-(chloromethyl)pyridine.
107812	-1.1948438 0.819825 -0.5563953 0.88671714 2.427575 -1.4370121 -0.5757321 1.1322255 -1.1657859 1.9484062 0.5506589 -2.428546 -0.4940233 0.5271236 -0.694371 -0.21571586 0.115949765 -0.7138451 -3.7577152 1.0628306 -2.14099 -0.34323472 -1.633581 -2.2854226 -0.16046618 2.1737351 -1.2613108 0.6170293 -1.30404 -1.0212427 -0.93137324 -0.14805493 0.7938969 2.4098885 1.0958844 -0.1482887 -2.713334 2.546217 1.0376505 1.1831224 -0.09213288 -1.6293714 -2.0083268 1.1484191 -3.0393333 -0.33013964 -0.44469136 0.98384476 -1.0430171 1.4863092 -0.4368618 0.43982586 1.3709183 1.2310482 1.1072613 0.029009074 1.0151813 0.14213657 -0.78695095 -2.3903675 -0.7071892 -0.45940992 2.4084165 0.9680343 -0.8009933 0.74134827 -0.08339544 0.8701182 -0.5919623 0.89633274 0.7618097 1.2730261 -2.4404361 0.3067823 -1.0317599 -1.0947423 -1.0862627 0.26040906 1.2902317 1.3422182 -0.78035104 -0.51573217 -0.8991832 2.5052414 0.59073114 -0.30382952 0.684517 1.8754764 1.7759434 0.40371218 -1.1361163 0.95675766 -1.1058908 0.69529796 -2.0462875 -1.1295128 1.0678996 -1.1460627 0.86938417 1.8770046 1.3465977 1.4830576 -0.546363 0.7320411 0.101099476 -0.21042123 1.6834275 0.38521606 1.2640105 1.8177621 -2.240671 1.0209498 -1.3686074 -0.50537497 -0.49197963 -0.51839006 0.36089075 -0.95337147 0.94549745 1.323905 1.8899382 0.20615433 -2.9254303 -1.4228191 0.076746956 -1.6049969 2.5400586 0.6145195 -0.27109835 1.8693703 2.0770085 -1.77503 0.7090164 1.782656 1.0806965 -0.47445488 0.49498206 -0.14482169 2.6396706 0.5160998 -1.4791449 0.16323781 2.3022583 2.521341 3.0529916 -0.7249737 -1.628679 3.0571613 -3.5353308 0.3797093 1.0348078 -0.15734203 -0.5699041 0.30334195 -1.6148074 1.1042303 2.1865995 1.389258 2.4872773 -0.18747963 -1.0754851 0.61540985 -1.8007455 -0.6965763 2.037841 -0.5916863 1.8977672 1.2442166 -0.029943086 -0.049364846 0.2454887 0.96364117 1.0879214 -1.0166183 1.3567609 -1.1273115 3.6223893 0.70635605 -1.7002571 -2.2300081 0.3281352 0.75966364 -0.511841 -2.2526422 2.9518569 1.2413766 -0.9009308 -1.1387807 2.5343733 0.6843857 3.8816562 2.4955297 0.21028663 -0.86955726 -2.0628269 1.550785 -0.63494563 1.6334212 1.3265778 -1.0629687 -2.4524713 -1.7082038 1.7163326 1.180173 -0.14232403 -0.9815984 -1.2491289 0.0665102 0.43049794 0.86336225 -1.5753827 1.907358 0.58044547 -0.64812416 0.86198556 1.2901399 -1.2808751 0.1658485 0.7131269 -0.92145145 -0.6188571 -0.118605584 -0.33399767 1.4140384 -3.492756 -1.8803151 -0.943149 -1.2149669 -1.052181 0.69873315 -1.0828571 1.9291168 -1.3066813 -0.8345452 0.3216479 1.8132832 2.1009433 -0.30375877 0.14139888 -0.07471201 0.30052978 -0.111814305 0.78629255 -0.18842632 0.105268836 -0.40035632 1.2234536 -0.78424865 -0.16239737 1.3028238 0.7620761 1.0509388 -0.48401654 2.2083929 -0.28976774 0.55254126 1.739743 -4.2594595 -0.19608474 -0.45732486 0.53358537 -1.4189327 -0.62177736 -0.90309757 1.9118661 -0.8021567 2.580099 0.7837198 1.8102747 0.35897768 -1.329953 1.1912364 1.9155941 0.7234371 1.482298 0.93138105 0.013508799 -0.3196982 1.0271585 -0.758553 -1.0510516 -2.489838 -1.7065661 -0.9267835 3.2947369 -1.1339169 0.8728343 0.5331352 1.2952548 -0.0018001255 2.9928195 -0.9867289 1.1830893 -0.53166115 0.71945316 -1.38658 0.2565118 1.3508221 0.69838786 0.7985238	Hypotaurine is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine zwitterion.
70678973	-26.041748 49.022697 10.724906 -12.198562 -1.353262 -142.3583 14.767385 1.6643481 70.84757 37.478058 6.813581 -31.272968 -66.67678 26.803715 31.041668 -23.339394 42.285236 -67.71683 -167.09648 79.94611 -48.91902 -114.69449 -80.308655 -33.38643 -58.570805 16.546896 23.612041 49.446236 8.681835 -49.89239 18.55252 -18.800358 17.46065 71.682625 121.43994 5.9451003 -37.28201 75.422554 16.733229 9.727504 -73.264824 39.126152 -14.747948 1.3335098 -28.07392 -9.519938 -11.736544 44.673637 -15.147746 147.99303 55.39318 -24.923107 72.735275 14.631036 113.329185 9.906799 -30.017992 74.16347 -34.412197 -13.647449 37.22933 -43.744198 14.669303 44.19733 -60.848495 14.907026 46.41609 37.89651 3.2188265 -48.76121 7.8089886 35.271755 -103.7454 25.291737 -10.485066 -50.102654 -135.7804 73.0076 8.865221 41.948627 -96.00499 -56.15748 -44.615345 38.333614 52.240208 -34.568905 46.49506 16.480589 60.685135 -19.761667 -20.791988 6.5943227 -10.498046 43.72355 -31.087656 -29.272785 56.898796 6.2332587 4.2540956 -30.345098 79.30669 -16.765747 -96.76918 -6.421894 66.2013 23.144701 -20.064472 -11.726835 1.391804 45.441017 -62.049213 40.179264 11.690136 -4.0545053 106.459145 -70.63385 -16.445555 50.804913 73.40402 59.866882 57.420696 25.124262 -68.57742 -31.888231 55.62608 -142.92296 135.49823 60.757545 -90.68201 56.964657 10.581887 29.041443 -105.37663 136.7344 147.86554 24.925549 25.310726 -27.367474 123.72057 103.64941 -45.22208 -18.316483 16.223213 39.63476 148.69536 -64.895874 -52.075363 124.26012 -92.02612 5.4832306 50.682693 34.29069 -61.08804 28.041454 5.910748 30.2243 133.93935 64.27207 137.77705 -40.35107 -143.67638 4.186851 -64.07355 -1.3684181 42.07525 -25.19223 193.93427 67.51688 -96.682014 -11.168592 51.614246 82.5769 58.411686 -6.619712 -20.914356 -7.052285 96.369385 100.201294 -31.304907 -31.311623 -69.15915 10.491335 -75.055435 4.52055 8.389878 -24.29554 2.0190468 -51.66178 33.199776 -1.1284966 57.60554 39.516 28.98503 46.073776 4.337867 42.586666 25.652275 7.5217047 21.406734 18.11443 -6.776201 -19.000937 40.556618 107.55003 32.66621 -2.9343302 -2.5424418 15.983981 0.208537 55.731983 11.772163 -22.42848 -46.964943 -30.19442 -23.873741 61.27154 -10.942847 -7.6387563 26.484348 -28.415764 -13.130797 3.6014636 -18.169641 66.184364 -38.11434 -57.02442 -70.30134 25.011635 15.240395 47.821533 -10.424125 21.943 3.9348571 2.327016 -9.260014 21.12054 70.18775 -14.128635 -96.69296 -48.364815 -13.107772 4.933127 -4.173713 -22.032732 49.869267 6.165654 17.313805 -45.627457 -22.864017 -19.894934 35.543377 19.11993 -43.249 53.819023 34.93054 61.765392 12.238985 -104.25994 -26.715727 31.707426 -47.72218 -45.270184 8.900784 -20.599436 15.140037 -23.561056 47.141647 54.515896 84.76477 -19.271015 2.9727507 -4.680293 18.485697 12.276838 97.05235 79.745 -17.023346 -41.952713 49.85738 49.237225 -14.101389 -19.111507 26.306133 11.159929 65.17033 -66.26983 -41.099377 -22.130962 82.88385 16.353266 50.154064 -60.93374 118.088524 -19.627989 20.35036 -115.78209 -21.186138 -29.864239 58.779137 28.166119	[beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)]2-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc dodecasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
10260788	-16.47647 2.3074486 -20.218494 7.289644 -22.688242 -18.97126 -4.4666195 -4.7395277 1.2689145 7.9338713 2.2303994 -33.93699 -4.628845 29.071178 -9.961082 -3.5060415 13.700259 3.646976 -30.94351 9.648607 -20.877617 -8.44588 -13.165961 -14.026859 -14.782551 -2.2021196 1.8459674 34.441944 -15.346052 -18.299244 4.574335 -18.824013 -1.4656734 23.990732 27.914633 7.761025 -3.922235 -11.0312605 -22.365189 5.255935 8.806559 2.989177 -7.393259 -11.160598 -24.387466 -15.100009 11.727635 9.0834465 17.835802 13.244805 15.592635 -7.5634613 11.139937 10.272826 -7.437493 -2.069903 1.6431154 -3.803776 -10.060011 -12.787681 -0.45708683 -10.987601 2.4408107 28.656477 -8.381208 -6.230444 24.498735 23.819653 2.7371716 1.4227726 -6.3168383 11.753656 -22.320755 -10.635473 7.732526 -14.974362 -21.844376 30.287954 22.080868 25.98577 0.97162485 -3.0645049 -0.8978741 31.901934 3.217445 -6.4484816 16.157942 -5.654371 39.864105 -28.000612 -9.01847 -6.614751 8.439358 2.3112922 -17.969656 32.161488 0.6819088 15.769094 -0.72211933 3.8255863 -3.1623683 -13.748208 -23.06114 6.501434 15.8630085 2.612727 0.6328953 -3.2664347 -13.823584 30.14306 -9.7572565 -21.146334 -32.91487 -17.205143 21.289686 -3.7605927 4.021935 11.796099 18.412884 21.120218 -0.028691366 -0.994681 -13.651128 6.4663687 16.433039 -29.817905 42.76462 21.345499 -0.77067184 25.347946 28.538918 -17.292171 -29.826029 15.430618 30.607054 -2.6975236 16.25508 17.661978 20.90473 21.09213 -12.638133 -10.076263 -8.552868 14.079484 30.642963 -11.620398 -12.359012 22.835966 -15.933809 -9.37533 2.3275871 -14.891402 -56.924084 12.977968 -0.4384573 -18.247538 16.179138 14.543702 20.09364 -18.63013 -14.575114 12.528352 -39.83755 -13.891647 0.89335847 -13.126826 36.589146 26.42216 -15.820932 -19.373632 -2.9936543 31.931353 19.295673 1.4207408 -10.108664 -21.490591 15.879986 40.07738 -19.63952 0.6044662 4.222766 2.01503 -11.196669 -14.188262 19.356617 -20.709875 -5.7930737 27.706427 11.613315 12.210995 16.942646 16.0426 10.200824 -8.695792 4.7217484 10.640553 5.745284 2.868342 4.348615 14.324331 7.830392 -16.125286 7.8145432 14.834174 3.5142956 12.560771 12.383117 -24.201914 2.231948 -2.6188235 19.741692 -5.247962 6.248373 7.604319 4.1496825 15.234757 9.031648 0.23669517 -13.332627 -1.6026433 10.965831 -33.175934 -9.338077 -3.5630302 -37.20881 -10.231803 -4.5891414 -10.360244 -14.808246 2.2678304 11.15721 12.185563 4.621221 -2.4829202 11.004081 -7.716267 12.870963 -2.7259996 -2.5724905 -9.966319 -8.864835 -12.201374 -3.2120132 -0.95893544 3.7313325 -3.1616662 1.9253688 -0.84984016 -11.355404 -4.117168 32.09134 20.979755 -4.1588464 7.7224107 -14.913633 6.3809257 11.94536 -11.798625 -2.6626701 0.16480999 -1.4996558 -8.339543 -31.17595 -4.8287725 -14.025045 7.428715 6.3310347 5.0849113 16.11962 11.384731 9.856768 -34.12159 -13.228388 18.792175 19.853012 -9.127721 5.846438 10.569493 -12.314234 -24.951393 -44.008297 5.1487703 -23.126556 19.932312 21.971027 -8.7169 -15.130903 5.746266 26.433847 9.730215 6.17029 -8.011184 41.162487 -24.551275 -6.5388446 -28.820728 0.9814061 2.0777402 -5.8496237 10.023267	Cyclosporin A metabolite M1 is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol.
13453453	-0.05552837 2.3723373 -2.0996172 -9.997568 -5.3131323 -2.9358103 -4.4759374 4.027383 -4.2500362 8.616183 7.1511064 -5.6840286 6.8521338 3.603024 4.2882237 -7.231478 4.7727594 0.5346441 -12.851473 -7.16095 1.7710576 -5.208545 -4.3548355 -10.430761 -4.020521 -1.4884548 3.648951 17.675102 -5.1631117 -6.9382167 -1.3718017 -0.8229289 2.5416508 2.0436969 10.386291 5.27624 -0.8968031 5.1115036 0.9821314 -0.2557372 6.6568794 -4.0594234 0.07275673 -7.7209697 -8.148243 3.5803163 -0.44713336 2.6291223 -0.57078725 6.1349654 7.067692 -4.120381 8.927665 9.128918 5.2728963 -3.1157494 -3.5740929 -2.8447895 -0.84372896 -7.7001066 5.32812 -6.6370277 0.8504387 11.584398 -4.8163357 3.8796058 3.0590909 -4.20646 8.010786 -0.305974 5.6600723 4.329566 -11.408079 2.2774632 -3.5452127 0.56275225 -6.792217 3.3057303 4.4037237 -5.7582426 -6.509786 0.49346986 -3.3383253 5.100377 2.710644 0.06984055 1.3050705 -3.236453 7.2844434 -2.455826 -1.3148712 3.586836 10.339588 1.3114707 0.43786103 -0.5497927 5.501894 0.90423036 3.509586 -1.9999087 3.4389408 -1.3187608 -7.7657995 -4.4013705 -5.2311473 5.6621027 -1.1334963 -1.1808977 6.2509356 4.503328 -3.4156835 3.063212 -11.868486 -3.0230386 -3.2381463 -5.259446 -5.1576667 4.762723 5.916431 13.349615 9.37039 2.0675237 10.771796 4.8394356 1.6915522 -16.1318 9.113122 9.672695 -2.2327957 9.246151 5.883382 -2.2598658 -10.123115 6.4544306 9.621408 -2.0513475 -1.7020156 4.0895557 20.401396 9.975484 -8.705043 0.40247816 -1.066652 7.5456147 6.635031 -25.296167 -3.6273806 3.4003272 -15.121015 2.4979875 -6.6626105 -0.8044122 -16.437008 7.67043 4.963211 -2.4620452 6.3009963 12.978435 17.826214 -6.8838353 -15.938914 4.355893 -2.0921226 -10.539623 2.9800868 -0.3068267 1.8523378 11.368218 -7.761887 3.3090365 4.53855 11.664241 -1.5006037 4.5023656 -6.919447 -3.4405098 12.505204 10.500635 -6.9616776 -6.616458 -0.13604398 0.18789595 -9.026276 -0.84686494 9.143544 3.0306892 -5.492404 0.92445254 0.24900623 2.5568717 0.9609649 13.850738 4.655637 -3.9102101 1.9592577 2.1665668 8.017272 0.7811338 3.3290865 5.778568 0.0736593 1.1765383 4.926575 5.6354327 -1.550941 -3.2941654 3.0894654 -5.0710173 2.937396 0.28783274 -7.0510345 4.291868 0.8237722 -10.749784 4.9475894 -2.6542487 3.560511 -1.4440751 8.464666 -2.456923 0.35101402 10.62738 -7.744174 5.0942974 -13.532634 7.172326 -4.218799 3.3028052 -0.6100911 3.428836 1.8020892 2.2423944 -4.796467 -6.769545 3.9449816 1.4088886 3.543726 -5.9141474 -6.0429716 -9.087221 -2.1956313 4.2955475 0.23307988 -4.0000787 -2.6452415 4.6927834 -0.34534 0.15256627 -4.435605 9.849888 3.5689013 -0.46169683 0.40214282 1.4544504 2.4964478 -4.442742 6.0061045 -6.4944897 -3.8701599 -3.3046062 -2.5679886 -12.151427 -5.196979 0.2943739 -0.02490379 8.227832 4.908283 4.3876643 5.33667 -2.8790088 -5.65207 -3.453387 3.8859546 4.969749 0.09600812 8.185699 -0.85628456 2.0850408 4.9544544 -0.38283172 -12.897022 11.999952 -6.9815483 -2.467985 7.253531 -1.502478 -1.821482 -1.4139775 12.156328 9.298722 9.178728 4.3023643 6.5238504 3.16542 -0.6419415 -7.4754615 2.8350253 4.626663 3.501904 2.480155	Ditrans,polycis-polyprenol is a polyprenol in which all linkages of the isoprene units are cis, except for the two furthest from the hydroxy group which are trans.
16061100	2.9125495 4.6711173 0.11827793 -3.8575163 0.38903463 -5.4615445 -2.3455882 4.7314425 -1.4233999 4.2726583 2.0985332 -7.191717 -2.4169233 0.091450036 -1.3880087 -1.3219413 2.5578244 1.6270466 -10.265018 1.8246557 -4.801855 -8.371752 -2.6305428 -9.374366 -3.0673323 8.016367 2.7727776 9.231925 -2.874089 -6.0036736 -0.36176136 -4.8093066 1.0060382 6.7558937 7.1229467 3.2725425 -4.0692306 10.892279 -2.4548264 5.367268 -5.244367 -3.4854953 3.02553 -0.84832656 -9.008323 0.20110057 -1.3161912 3.3501723 -0.90115976 7.533313 4.6117015 0.4988887 6.264457 4.143286 4.869247 -2.607569 1.0171015 0.8169738 -0.19707398 -1.9859691 2.1704152 -8.619299 1.8963975 10.021293 1.178671 -3.2769835 0.80250275 1.7622585 3.3353388 -4.761091 0.2988131 3.1687272 -6.308695 3.1124215 0.98094004 -2.576088 -4.4744625 6.449728 2.1206846 1.7519912 -4.9693704 -5.6544724 -0.0023193508 5.748206 2.8708966 -2.1047087 3.1017146 1.880427 8.900821 -5.803105 1.7881699 5.4934483 4.8503075 -0.2326746 -0.73503447 0.26479113 2.1819065 -0.76718014 1.4268656 0.57308024 3.6944852 0.89310515 -7.2471695 -2.7044637 -1.8347858 4.507782 -1.699421 -0.9651131 2.2686646 8.341063 -4.5096455 2.4210157 -4.7538066 -1.4336334 3.4028473 -2.9672973 0.6248091 4.9543204 4.7483387 7.356753 7.880058 2.0633245 -6.3474607 -1.9260505 3.401432 -12.640357 7.9799457 8.261139 -3.199077 6.485968 7.9489603 -2.9192054 -7.467711 4.971085 9.893842 -0.17846487 4.649957 2.7767057 13.232157 5.0661736 -5.038061 0.7164109 -0.33899137 5.7772136 9.6074915 -11.153712 -6.0327063 9.775341 -7.3398385 3.8144584 3.2993612 1.6279854 -8.98002 0.5616399 -3.3516684 3.1793804 9.970103 9.426654 14.241268 -4.0757046 -14.831716 1.1460901 -5.4282765 -5.5107203 3.3631668 -1.6709017 9.2855425 7.9456377 -7.2605133 4.737136 3.4648166 7.012385 1.480744 1.5680861 -2.2099411 0.20710376 11.345491 8.138776 -7.4550533 -6.9902687 1.7299674 0.5242226 -7.520556 1.5813235 7.0546927 2.4794004 -1.7674454 -1.660269 2.876616 6.8398824 4.6847 10.97725 -0.2681722 -1.0073806 -1.628506 4.150877 2.8199477 6.7856655 4.2761507 1.9115611 -4.4502325 -1.2901713 4.3094225 5.7401757 2.050808 -4.362831 0.5834114 -0.08949677 0.47079325 2.800095 -0.35119098 0.7100706 1.9524708 -8.189585 2.236172 -0.101723105 -5.6483254 -5.009943 5.3332644 -4.5277133 -1.0284034 4.155049 -5.29869 6.640314 -12.88664 -0.66173327 -5.486266 2.6084635 -4.06486 3.3336554 2.9599657 0.13401075 -3.836682 -3.8403203 -0.48946384 1.784383 11.14251 0.4443142 -4.4346046 -2.5770226 -1.6445252 -1.99804 -0.6072659 1.0381923 3.354337 0.018712588 1.3768656 -0.11054497 -2.7538154 2.4471598 7.352637 0.9548189 -4.926936 2.7987206 2.5440173 0.023103744 7.668313 -7.2132077 -7.1044903 -4.0337887 0.010916263 -7.1699967 -0.9805429 -1.2979655 2.729564 0.38376367 2.2505548 -6.415139 6.8183208 -3.3670218 -5.034036 -0.037644953 3.4277427 1.7039709 3.583301 8.527612 -3.1048384 -5.431645 2.356964 -2.879665 -4.0802236 -0.6032022 0.47438884 -2.9385114 6.292559 -2.1744623 -1.1152521 -2.673622 8.1157465 2.984195 6.117054 -1.2535043 9.987793 -0.5237424 1.919018 -10.237576 5.0817227 -1.4475733 5.46339 7.107475	13,14-dihydro-15-keto-PGF1alpha is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin F1alpha. It is a prostaglandins Falpha, a ketone and a diol. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 13,14-dihydro-15-keto-PGF1alpha(1-).
129595	-1.9666047 1.2933397 -6.0709834 -8.904824 -8.17654 -7.470037 -3.5134892 3.531922 1.696076 4.7563596 10.304901 -11.2647295 4.3786755 12.4775505 7.6984916 -5.150174 10.438517 -2.4286466 -19.931198 -2.9240594 1.9743441 -13.895847 -3.1601114 -8.820216 0.27926916 -5.722765 4.776694 18.177336 -5.3088074 -5.7183695 -1.9651942 -2.509635 3.1686826 3.3537111 5.812492 8.09008 -0.68096614 4.522167 2.7608612 -1.102077 3.3277106 -0.43705416 -1.2046945 -15.688112 -2.7278173 0.55199945 4.4337263 -3.0404449 2.172301 10.884783 8.742687 -3.8195806 6.6869216 12.316812 2.0596871 4.208834 -9.2254305 -5.421042 -3.9762979 -5.9534345 2.3205094 -5.546886 -1.7302941 8.980415 -7.283647 1.9391558 7.3492184 4.249785 0.41006786 8.316465 7.4160495 -1.9996673 -11.821212 -0.12861304 -2.956853 -5.282752 -9.956124 9.933259 11.602878 7.380848 -3.6581125 -5.9238386 -4.4448195 5.300833 3.1713116 -1.5704191 0.4382288 -4.693276 10.17371 -3.4120967 -2.9807816 -1.2740129 4.0434613 -0.18715829 -0.38522458 5.021171 6.291381 2.0338588 -4.1117444 -2.9216576 5.4471374 -12.584146 -15.283175 -5.0036693 2.1236603 3.3587973 -0.7229655 -2.9241571 1.6518242 -1.8967066 -5.0556617 0.51073015 -9.939012 -4.3578033 4.4712844 -6.2121 0.5881227 -0.18981734 3.8871489 16.709858 5.944602 0.5824972 1.2337735 -0.25385642 5.794728 -12.588525 10.658047 5.937885 -4.7109933 7.9094696 8.21669 0.19622636 -15.848093 4.67458 17.199137 4.0789084 -1.1724937 1.9619961 19.842506 15.221531 -9.738583 -5.18057 -6.962312 8.613918 9.49838 -19.137245 -4.602262 0.905599 -12.812081 -0.5329157 2.1379714 -1.7962489 -26.037565 6.496025 0.7896857 -1.9278467 10.928364 9.381181 6.947312 -9.674857 -10.832298 5.8857584 -0.4919021 -9.943417 6.341843 -4.7923193 11.814544 10.422105 -8.142512 -4.5642896 1.4800197 11.124533 5.69094 1.2908 -6.228544 -2.4766 11.0155325 9.6139145 -5.5768075 0.19590794 2.8056567 -3.9514847 -14.448571 -5.471033 5.799391 -3.948267 -11.697354 8.289327 0.62227434 2.2152715 6.0002594 9.500738 4.1872845 -0.7288636 -2.3913126 0.57041645 10.475959 -3.4924428 0.9712122 1.7958188 -0.6968999 -8.929046 3.212542 8.412337 -3.8732793 -1.938644 5.70906 -5.139285 6.9649143 2.2677305 -4.5441008 9.059155 1.4497769 -7.099113 6.812129 -0.13526787 1.8649051 3.2811894 3.5637765 0.692804 0.7924285 0.4919693 -7.6366787 6.003082 -10.929824 1.4834449 5.825343 -1.8290792 2.1547172 -3.1495614 6.0207496 6.2369184 -1.3804946 -7.2059417 0.6635885 1.644677 -1.2994967 -5.921233 -2.9497097 -9.002197 0.19863045 0.41520536 -5.352305 -2.2368834 -0.6161759 -1.5850291 2.7393315 2.9559298 -1.5231099 2.6783414 3.2815711 4.2055 -0.74213064 2.5272768 -2.4272616 -3.709981 4.7233453 -6.8804636 3.5936396 -5.528994 -0.23431349 -15.128311 -6.8408184 3.265203 -6.8501186 8.280571 4.1001596 7.7989354 3.3513658 0.31302005 2.7927551 -3.9021764 3.6479094 17.471796 4.330591 -0.4218163 2.122601 10.905732 3.2444487 -2.5799165 -18.19816 2.2220826 -7.9774356 2.5509942 7.7385163 -8.116433 1.694555 3.3872197 13.363978 3.2885156 7.706838 2.4047515 10.894605 1.4724768 -1.9365113 -11.688106 5.6544857 0.8336109 5.7870183 5.449264	Drummondin F is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.
165618	3.281966 5.661341 -1.6356263 -3.0944815 -2.1828802 -3.5747402 -5.0026145 3.0623481 -1.7169397 2.2919116 2.8861773 -2.830834 -0.3885485 3.5230002 0.6336768 0.048094213 4.9830236 0.56307834 -4.1729536 4.459261 -3.345593 -1.1578965 -2.8916073 -4.186674 -1.9610868 -1.5557766 0.704212 6.6628847 -1.0355717 -3.437171 0.40310794 -0.2289634 0.62153715 3.7677598 4.2588496 1.4243891 1.9145564 2.2594094 0.25961962 1.6211809 -5.143724 3.4957414 5.3069663 -1.3685488 -1.9704674 -1.0488263 3.5067558 -1.065497 -3.5763872 2.8534799 6.4491367 -0.12653475 0.41295502 1.3782326 -0.03812745 0.59760916 -1.0460186 -0.56878287 -3.1249516 0.8109645 2.4332163 -2.6458488 -1.5788153 3.8523598 -2.2374988 3.5079165 -0.20167768 1.5644023 1.5800375 0.46281713 -0.89796424 3.293713 -1.6913105 -0.37053964 -0.3525787 -1.8589226 -4.2040057 6.780482 3.9773805 6.0335884 -2.5451128 -3.9226437 0.74272186 3.9276423 1.1383325 -4.605566 -0.49687728 -2.1257384 7.972773 -2.6565247 0.26762858 -4.08126 -1.24076 4.0229974 -1.2629205 2.5058749 -0.009351134 -2.5623932 -5.3948493 -0.68542546 -1.3147144 -4.5937357 -5.646075 -2.0827105 3.3695564 0.7992499 -3.5532012 -5.4068184 -1.6185832 2.7218053 -1.232455 -1.7344828 0.19624275 0.28160277 5.0164976 -2.923525 1.9078368 2.0281577 3.1181881 4.706347 -0.036943674 -0.46701908 -3.680193 -2.50319 5.1809506 -5.1450825 6.038099 2.9759433 0.36582148 2.1230323 4.252266 2.475428 -8.702935 5.260089 5.5994525 2.4954379 0.3018068 -2.5460799 2.6106594 5.483209 -0.4078128 -0.5866829 -1.2445552 2.6346376 5.3162136 -4.672195 -3.1996663 4.9473 -2.4327772 2.6770716 2.504251 -1.6097622 -5.6441007 1.1450902 0.9194869 -0.32921323 3.6764884 0.63054514 3.3197467 -4.5382423 -4.2507463 -1.5502264 -4.8308587 -1.600777 -1.301213 -4.7021017 9.024739 3.7131908 -3.8979363 -2.1450903 -1.4801513 -0.44942906 4.3791995 -0.1996856 0.7527999 -0.88677037 1.3567997 3.3947492 -4.0305667 -0.41056794 5.141341 -0.46152344 -5.266088 1.3045756 2.6251802 -0.28373238 -2.6539552 -0.0052956045 -1.4791659 1.3472477 5.411032 1.5081832 3.2093005 -2.383374 -4.0168576 -0.6606605 3.07564 0.08214545 -0.2607947 1.3585688 0.011276834 -3.4392915 1.4003941 4.912641 1.6676543 2.883806 3.1206741 -0.040575206 2.9368067 6.393884 0.039150015 0.9904901 -0.5898185 0.10658135 5.07524 0.917731 -2.6942647 -3.6212137 1.0350204 -0.67927366 3.0722213 -2.43009 -5.3339653 -1.5850068 -3.4459348 -1.0047187 -0.071098514 0.31336242 -0.024877727 0.66167307 -0.635699 3.263465 1.0817208 0.04889244 -0.64809525 2.547648 0.15178967 0.4663847 -0.12522674 -1.5928484 -2.2855058 -3.188635 -3.3108873 1.8662685 -3.3731182 -2.9166317 2.979204 1.5676395 -4.466126 0.31535372 3.8316755 3.0074694 2.6291215 -1.2582573 -2.7065022 2.859882 3.1072185 -4.83815 1.5022688 -3.8912127 -3.651939 0.23341233 -3.4613943 0.052195065 -5.1585174 -3.1110575 -1.1536356 -0.8374507 3.5986555 2.99209 1.4901123 -0.44857705 0.8203801 6.715641 6.7605896 -4.437229 -1.5932198 -1.5343859 -2.2859924 -3.0665812 -5.885882 -5.4084344 -2.8522398 2.6909504 1.0629656 -4.549948 0.9676499 -3.9961407 2.7631204 0.21956402 2.6969135 -0.42506352 5.2045345 -0.9775953 0.6150152 -5.4361453 1.6188375 -1.7119964 -0.35400772 5.7927923	Monocyclohexyl phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with cyclohexanol. It is a metabolite of the commonly used plasticiser dicyclohexyl phthalate. It has a role as a xenobiotic metabolite. It derives from a cyclohexanol.
86290133	2.147484 2.7506974 1.1783612 -5.832324 0.28334916 -4.45163 -1.9717653 4.5594826 -4.20864 2.5178864 3.713728 -7.0866046 0.058552526 -2.6503322 -2.2513506 -3.9876525 -1.9716885 2.765315 -5.9395804 0.0041831606 -5.6052685 -3.7990491 -0.6682469 -10.092367 -1.8996363 5.821988 1.3855308 6.0566964 -4.1646967 -4.5296097 -0.135977 -5.286265 -1.1393322 5.127906 4.942127 4.150789 -3.4594777 10.274001 -1.9702501 6.7204366 -2.7440865 -6.4322195 -0.17207173 -1.1575371 -7.616064 0.19918355 -2.387026 2.3476326 -0.8397353 5.4351087 5.4875255 2.6635375 4.3749485 4.945882 3.5742664 -4.493214 2.4202156 -1.0963619 -0.20533031 -2.1719074 -0.960146 -8.539179 1.4259824 8.938611 4.4807944 0.07041055 0.48016316 -1.2732213 2.146994 -1.4160842 0.16720967 -0.06269066 -3.932769 3.4207275 -2.7804704 0.07615587 -0.6680036 3.5168283 0.79024625 1.2888982 -5.2066636 -2.345185 0.20923495 4.377152 2.1804142 -1.3340065 2.5183423 3.2921321 7.9430933 -2.9817774 1.2607429 5.2336416 2.7927642 -0.8734502 0.29221448 0.3354852 0.57497835 0.03669154 2.5887706 4.722135 4.183425 2.6693358 -4.3056674 -1.8775988 -6.2345986 3.4769068 0.27523196 1.538128 2.1646416 6.4063034 -3.5898743 3.0466304 -6.540104 -0.9713992 1.4934723 -0.8012827 -0.045997858 2.8498828 4.389399 6.823201 8.625917 2.438222 -5.7974443 -0.62670267 1.9530085 -9.109446 4.903389 7.9215245 0.4400386 3.1987603 9.061079 -5.0959377 -3.6432893 2.9706264 4.6905236 -2.1116228 3.2668238 1.7776942 10.804138 -1.4443276 -5.3161187 0.46400398 -0.3429129 4.7766113 8.135923 -11.080658 -2.9020042 7.0198407 -4.8388686 1.7615925 1.6817502 -0.18210793 -6.3344955 1.7163438 -3.2550335 1.9756219 5.3405156 7.3999414 9.936158 -0.20880324 -7.97104 1.9255438 -3.8007677 -6.2382364 5.379239 -0.46897587 4.878848 6.3470154 -3.9579515 5.323825 2.1306043 6.6202993 -0.8530307 0.68365765 -2.0448012 -0.9174129 9.628778 4.7510858 -8.156597 -11.059873 2.21811 0.9608054 -4.3629255 1.6263924 5.469467 2.73531 -2.8251183 1.4306061 4.219471 7.561431 2.5940924 9.931279 -2.8996727 -0.057526022 -1.5547523 1.2298727 1.3357456 5.1857376 3.1161 0.3892259 -5.280124 -0.8619887 3.0550628 3.9055982 1.125797 -6.1481867 1.0262408 0.475326 0.9265702 1.5263355 -2.3875573 -0.6880958 3.3231459 -6.2511396 0.8184463 -1.2535709 -6.158233 -2.501605 5.633448 -2.6895316 -2.1807442 3.641128 -3.689575 4.064788 -14.142243 1.0127228 -2.9363487 1.3454545 -5.5799136 5.3901386 -0.5150979 1.6100574 -4.3382297 -3.963962 2.3262968 0.09200478 8.826035 -0.279772 -2.795467 0.83112025 -0.09254882 -1.8820634 2.3726985 -2.3729687 4.0396824 1.8894522 1.3431344 -1.3362844 -3.6978803 4.497844 5.393649 -0.04133573 -1.4328479 2.3299606 -0.02793546 -2.115126 5.17559 -4.9399323 -4.680214 -3.1739714 1.9626834 -4.552422 0.31249997 -3.0311093 3.8501925 0.9664843 0.5080664 -4.908728 6.4503117 -2.6415296 -3.250523 -2.689787 1.9328175 2.442017 1.6097482 7.0167046 -1.8886955 -3.092365 4.010113 -3.388548 -4.694526 -0.4615121 -1.7690511 -1.918818 7.0467887 2.3175442 1.0664083 -0.40151688 4.684549 3.035947 7.5462747 2.4597776 4.7770076 -1.3130312 1.2383422 -6.9810925 3.458108 -0.049058706 3.8200915 4.5225673	14-hydroxypalmitate is a hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14-hydroxypalmitic acid.
130034774	-2.0969229 0.8210044 -1.2138898 -0.6792958 -0.75457907 -3.5342076 -2.7879736 1.8083305 0.090440005 1.7193358 5.423229 -5.9706225 1.622438 7.140548 5.29395 -1.1493317 3.9496362 -0.06766576 -8.529476 3.1081145 -2.4576163 -3.2692032 0.37347305 -2.9832964 1.1711954 -0.61677057 -1.7885909 4.8082166 -2.4228876 -2.4636033 -0.9039141 -1.5292913 3.4416757 3.4020314 0.8454646 1.3759007 -0.15579242 2.4513597 2.4805655 -1.3750687 -0.9175327 0.17854989 -1.1379607 -4.4783177 1.7178508 -1.0585338 5.876839 -3.242612 0.5944857 4.294559 4.44369 -1.0268377 2.3389575 3.1461914 -0.78538305 2.0698977 -5.7584124 -2.3589034 -2.0224178 -0.93853337 -2.0568514 -1.868621 -1.4329488 1.1473529 -0.7673771 -0.55256194 1.0373034 2.0866826 -0.6648237 2.5805547 2.5621672 -0.77155745 -1.0380253 0.34065214 -2.3539603 -3.2146084 -4.640087 6.5058556 5.5156064 5.2683487 1.1941559 -2.4796028 -0.058137313 1.1389552 0.19129574 -1.3401673 -0.44738442 -1.4671117 6.2192006 -2.2604682 -0.80833685 -4.199226 -1.1247635 -0.5866115 0.5348579 0.39315364 1.7971845 -0.25388318 -3.3087432 0.58027524 0.41235447 -4.9034734 -4.8676543 -0.31167257 3.2512124 1.0572016 1.1590195 -2.6730492 1.8328383 -0.9773354 -3.5337834 0.7379894 -0.3497353 -0.33708674 4.911386 -1.8809973 -0.109595925 -2.688834 2.1216147 5.1539054 2.8628113 -0.39025703 -3.6933973 -2.67463 4.586685 -4.581119 3.3925278 3.498567 -2.8861263 1.8585339 1.0389796 -0.15896283 -4.501223 -1.0779711 6.763757 3.3627052 -0.722396 -3.3795397 2.0434282 5.40177 -2.6977062 -1.0013729 0.13467218 3.9917574 7.0880017 -2.9069715 -1.4789065 1.0626332 -4.714665 -0.5692854 4.970378 -1.8833117 -9.155179 2.0385273 -2.4981968 1.93306 3.2885926 0.7731418 -1.3104059 -4.3023925 -0.4223255 0.7271792 -0.46780357 -1.5511909 6.857053 -2.6964164 6.9669967 3.126996 -1.3755316 -3.3667996 -0.8510376 1.6009792 4.1225696 -2.2284682 1.6606857 -0.6522335 3.0671825 -0.44082886 -1.939958 2.2002912 2.3138118 -1.4502108 -5.8240085 -3.2138553 2.2642682 -0.77271265 -5.6273704 2.271279 0.61925864 0.98768187 5.0649576 0.25372595 -0.024265751 1.1048917 -4.521623 -0.4494157 3.6556816 -1.8246683 -0.75863886 -1.797254 1.3337173 -5.5138655 2.141631 2.7029788 -1.5063609 -0.7548005 -0.61836416 -2.2545223 3.505181 2.0306413 -2.3603354 5.4471507 0.6897628 -0.8412642 3.4271493 1.0164571 -0.9531388 4.4991326 -0.6346892 -1.6005929 1.8312199 -6.251964 -3.0437467 -1.976478 -4.256434 -1.2114925 4.7245474 -3.232233 2.1507494 -3.3733304 3.012561 7.438684 2.8532891 -1.343212 -2.8424265 -0.33373347 -2.1344306 1.9091295 -0.3870793 -2.2932491 1.7340493 -5.7488437 -4.3928423 -0.38497162 0.22118622 -1.3152962 2.705914 -0.04352711 -3.3745594 1.0616524 1.0072025 4.5201063 3.8122075 1.9670043 -2.4157956 0.42044985 2.1793172 -4.703526 1.0258625 -4.900225 0.19290487 -3.5629253 -3.4788997 2.538466 -5.63272 -0.37980232 -0.28292677 0.69299287 1.4329956 3.6763356 2.586784 -2.486263 0.07483882 8.538489 6.457232 -2.2408068 3.7703567 5.8052344 1.5325203 -1.4024621 -6.601872 -5.108926 -4.3874564 4.6481643 4.5946054 -3.6531763 0.7246944 0.6542398 4.868825 2.1198838 1.4391221 0.18697104 4.349583 -1.3155032 2.5827756 -2.3085127 1.5655581 -1.2953707 2.5433385 1.3608283	Paerucumarin is a hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has a role as a bacterial metabolite and an iron chelator. It is an isocyanide and a hydroxycoumarin.
101689	-2.513906 2.6256268 -1.1972921 -1.0259093 -0.06390372 -7.936703 -6.8314695 0.5718194 0.2073331 1.1778477 7.746568 -7.971936 -0.37496245 11.369066 6.2507944 0.50516903 4.549982 1.7683092 -10.244732 5.221759 -0.6196405 -6.6649637 -4.4356833 -3.0107248 -1.4658266 0.36704278 -3.5303874 9.997044 -0.016521074 -3.0072143 4.5577793 -4.2091227 4.9750423 4.304557 1.2581239 2.4880319 -0.3883394 4.561298 -1.7719985 -5.2737126 -5.1941543 3.8678095 3.3607426 -5.2663198 4.895737 -7.548216 7.223528 -5.907058 0.5817772 4.2779303 6.293486 -4.472285 5.9730234 3.1190982 -0.13661441 4.3830776 -7.883405 -0.091216534 -3.6650262 -0.46043456 0.87072784 -3.2577558 -6.3278995 7.634589 0.040944494 -3.281977 3.5326107 1.9486731 0.05827166 1.4702067 0.11560884 -2.8493838 1.3371067 1.5677311 0.8884335 -1.7185092 -7.371393 13.454235 7.741506 4.742989 1.6986394 -2.7849154 2.5166311 1.9556509 0.9317288 -3.7215068 1.1161633 -6.620779 12.559704 -3.9796069 -1.1913884 -4.211663 -2.5668674 -1.7512466 -1.2477586 2.4761734 0.93558854 2.261755 -3.4459956 -0.6086376 0.1641182 -9.245217 -8.205738 -3.1527083 6.3705525 4.6257844 0.10849233 -7.313911 2.5320764 3.2612498 -3.0731356 -0.573245 -1.6500015 -1.5318236 10.467139 -4.2204237 -0.9476887 -0.7684423 4.239806 6.287039 2.5226705 1.1939683 -3.243752 1.2386928 9.085404 -11.197626 6.2438455 6.774092 -3.4869866 3.2043896 -0.08255391 1.6592531 -8.599811 1.3365077 11.500733 8.115617 0.4297269 -2.5051012 3.177141 7.4264064 -1.6350054 -0.14265323 0.22096059 2.519623 5.7890177 -6.7149777 -2.2313347 -0.7412158 -7.640326 -0.1637481 4.4787683 -1.7936535 -11.529438 2.3664947 -0.6918288 2.2958753 5.918356 -1.7364291 0.66155183 -7.304473 -3.7740908 -0.14059049 -1.4981622 -3.8555107 5.599365 -1.5309197 11.12369 4.69456 -3.875482 -6.2523108 0.38388723 3.4675827 5.9700294 -2.9134817 -0.9194505 -1.3907127 2.6979637 3.2973926 -4.0067215 5.159971 -0.6509073 0.5090585 -10.3435545 -3.4655156 3.921674 -0.27294403 -4.6942143 2.7405312 0.6061273 1.2055929 4.5580688 -3.9688458 -0.00885725 1.351407 -3.2488177 -2.1961977 6.4819646 -2.6276116 0.49690664 1.1689631 3.748429 -5.1760178 1.9297346 4.629944 2.7880943 0.1265972 -1.2725233 -1.7795987 3.0304885 3.068336 0.021456733 2.8417294 1.2693237 -6.1371922 4.834389 2.9588034 0.7880413 2.1965287 -3.46694 -0.66522413 6.900788 -9.6353445 -6.8845387 -3.4119256 -3.6571102 -4.2717404 4.5704947 -3.0680056 3.1527777 -2.4889317 4.4625764 5.965124 6.054808 -1.5155448 -1.1489477 0.8701996 -3.3573747 3.234979 -3.6802175 -4.292021 -0.08282554 -8.49148 -9.125516 2.0111396 0.14989245 -3.7478333 3.7174854 0.72814804 -6.367852 -2.2061086 3.310815 7.480239 5.199353 2.9645634 -4.584725 0.7251408 3.448301 -4.623988 -1.1349409 -6.5038147 -3.266872 -5.819156 -3.727772 3.6039374 -8.687087 -0.9321581 -2.9414384 0.6979663 1.003064 4.4375434 2.1141682 -6.2184186 0.11538718 9.118675 11.085228 -4.970361 2.611782 6.993143 -1.6705368 -0.70767385 -13.50377 -5.8654704 -6.718989 9.8962 5.5139265 -5.4635077 -0.27619565 -1.8233662 9.115986 0.96915066 0.9296131 0.69200444 10.223903 -1.4152814 2.910963 -7.036272 1.1734998 -4.320663 2.2533247 8.1414175	(+)-pisatin is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It derives from a (+)-6a-hydroxymaackiain.
441421	-2.5467536 19.570768 12.650583 -0.3803457 1.9737728 -47.202682 3.547445 -2.1314313 29.943897 8.117811 -2.4314868 -12.793326 -21.903006 18.929989 11.351232 -4.897948 13.468529 -17.19609 -58.268337 26.204954 -11.642714 -36.004417 -25.34764 -11.624934 -24.910479 8.154525 4.2373815 13.729708 4.292259 -14.554679 3.6312234 -2.9535575 8.436359 20.695292 41.60472 -0.5383612 -10.123325 23.621077 4.2536235 -1.0391427 -28.30884 8.19551 -2.4015708 2.7244108 -7.476659 1.1999865 -1.9132041 14.193664 -2.3231184 47.03343 15.706645 -7.007887 20.609175 0.2573262 33.70319 3.7438583 -9.641539 21.023005 -7.422204 -3.7252686 9.893348 -18.411936 0.5295982 15.412622 -11.715544 -2.8678293 7.171906 9.522004 -2.7852242 -20.57721 1.2964278 11.193098 -19.280132 12.058081 4.196918 -12.24488 -34.39136 29.353275 -6.3531837 5.443916 -17.40776 -17.412155 -10.3073015 5.1588645 9.464757 -3.2307916 22.928593 6.491286 17.180206 -9.898428 -1.0833808 -3.0507967 -0.053413555 4.4120703 -1.5403352 -9.955939 21.30848 8.646351 -0.41964513 -8.093454 20.63042 -1.0015483 -31.212778 -0.5370439 22.102777 11.746277 2.5354857 4.2102313 5.104133 9.929991 -14.975848 14.396956 12.311755 -7.0999393 36.158745 -21.405819 -11.350399 8.322461 25.148638 16.990114 23.149971 6.1742597 -30.167004 -8.6767645 11.606449 -47.021244 33.247337 18.295969 -28.33184 19.987707 -2.2014658 8.692976 -24.719015 32.67586 52.807663 11.869879 15.771734 -5.849019 33.408634 30.783215 -18.319065 2.6813412 9.654169 6.933426 51.597054 -16.405745 -20.739468 36.251274 -28.355093 6.2961564 23.322681 9.365004 -22.697702 7.974467 -2.1317022 18.431837 40.666706 23.15589 43.731174 -11.073348 -39.369392 3.098286 -17.545586 -3.2420852 12.574117 -5.151286 67.695724 15.866059 -20.76766 0.6208739 19.669018 25.227493 18.475159 -8.819025 -6.8506827 4.5533366 29.12307 24.94385 -6.528344 -0.38187566 -26.045753 4.2626443 -24.894901 0.14619215 5.271904 -7.9031396 9.865699 -19.791634 4.969817 -4.9886065 16.787434 13.330298 4.585386 14.554562 3.3947995 18.804262 4.654923 2.5295653 4.686601 4.065785 1.4420649 -2.054702 12.978422 29.864561 13.235062 -4.221569 -6.5582056 -0.12123628 -1.1776993 19.619747 6.3481917 -5.403042 -20.575205 -11.33245 -12.604693 18.397625 -5.7556934 2.9132833 13.836753 -15.769848 -4.989176 -6.334089 -0.14853568 21.750898 -8.283262 -23.893087 -23.878338 4.6670403 13.370124 7.462038 3.21704 4.5596347 8.431179 5.723869 -7.451881 0.8688564 28.688114 0.6444341 -31.676043 -15.22244 -9.374856 -7.70057 -5.4814453 -2.2085528 21.729872 5.067501 1.1840106 -17.47513 -4.190811 -4.864265 6.5043693 8.134895 -14.927249 13.360217 18.25694 22.881641 -1.3817604 -34.85415 -17.645329 8.4176855 -19.395609 -12.240859 7.4010878 0.2504973 5.977918 -11.47057 18.477728 8.159373 17.686647 -3.789753 1.4202034 4.137337 0.6283515 1.3514247 35.71728 37.17913 -1.2364866 -14.760995 15.706871 14.271807 4.4552484 -10.13256 1.0894544 -1.7819091 21.723316 -19.887215 -15.011122 -11.725818 27.455013 9.691311 8.098089 -13.455097 43.54795 -1.2789248 10.705126 -32.000957 -4.4068174 -9.918632 19.732416 11.095405	Ajugose is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It derives from a verbascose.
152946	3.0826693 5.406496 -5.3928595 -0.9517299 -1.9318334 -5.353773 -9.515177 2.0531137 0.8849874 0.8705708 5.2928553 -8.718769 -4.377249 13.866659 -0.37348962 2.2281797 10.838368 1.5809281 -10.600145 10.173167 -7.201868 -2.220412 -4.7838407 -7.317735 -3.9491415 -1.3137536 -0.04656577 9.96386 -1.7842133 -1.8771867 3.0959778 1.8428799 4.5097113 7.5568986 5.9199 1.4780717 3.5353549 3.1383512 -1.5169926 -2.814441 -3.4559891 4.194533 3.4875538 -2.9020822 -0.4033124 -1.8096242 5.4044867 -4.8453794 1.5616214 1.7521076 5.9219704 -2.1516628 2.3771799 3.1813154 -2.7858536 1.5254786 -1.2171696 -2.4450285 -5.9236064 -3.0939956 2.3345463 -2.5482411 -1.3862541 6.9220953 -2.9009683 -0.9643904 0.1907079 4.8926315 1.4283433 1.2181622 -0.43084502 2.592704 -2.4208612 -2.6934953 -0.54444456 -5.2204094 -3.5042963 12.262618 12.201486 7.992907 -2.9522047 -7.4797482 0.32226568 7.8272786 3.659061 -6.2716794 2.1236532 -1.3671142 14.922122 -7.8706727 -2.4636996 -5.153944 -0.9988387 1.3983923 -3.3878212 5.847016 -2.0442123 -3.8796644 -4.525183 1.6944051 0.8254419 -9.036421 -9.4251995 -1.9845291 7.924298 2.4291508 -0.860544 -3.9915 -4.9545207 7.642593 -2.2926219 -0.15008688 -0.2278147 -0.09284277 10.27436 -9.051143 0.20709646 2.7268891 6.786831 7.3626328 3.9591234 -1.6580887 -8.036693 -1.7683362 8.280075 -8.479612 13.063608 5.545878 -2.5836148 6.4359245 6.63132 0.8233767 -15.7740755 7.942726 16.127981 3.6462963 5.3184547 -0.052035004 4.994257 10.430166 -2.417229 -2.6565068 0.5642594 6.958891 7.4984 -4.850622 -6.130188 9.585142 -4.4634123 2.5125666 3.5024335 -0.78503215 -9.469778 1.4912908 -1.8813156 -1.0877917 9.622873 3.1541088 4.298256 -7.208494 -7.815292 -3.043114 -11.592566 -2.5266335 0.06269094 -10.762746 14.232525 4.711801 -3.9515069 -4.3951383 -2.9178064 -1.5536062 10.638475 -3.5686996 3.3011904 -1.9176741 0.9201709 5.7037425 -2.65475 4.7846656 5.8141694 0.5794495 -4.0913115 -1.9106671 7.922942 -4.8583426 -3.0851305 1.7416972 0.90800786 2.5645077 10.1191025 -0.09422377 2.9829443 -3.6346276 -5.4165187 1.2883751 1.204992 -3.6238256 -0.992418 2.3548841 5.1377974 -3.2656605 1.4146136 3.469987 1.1293279 5.7057505 2.1805105 -3.4062068 2.7495408 6.015038 0.67539656 3.8848455 0.8274977 3.578038 8.767468 3.348277 -0.09140224 -2.6940398 -6.4244766 -1.6347075 6.07212 -9.202486 -7.0852385 -4.916637 -6.656222 -4.813461 1.7406225 -3.9471009 -0.17360118 -1.3625157 -1.5019488 5.418909 2.649439 -1.1667463 -1.1530559 2.9412067 0.29060492 4.2512627 1.2497051 -1.8379728 0.6027237 -11.271322 -8.297301 3.016263 -2.644869 -2.4703948 6.3035736 4.8762307 -6.614878 -0.6193144 6.807457 5.914371 7.4168706 0.7556915 -6.928391 3.5518553 6.362237 -11.64312 3.2015352 -6.077798 -6.2498145 -1.6847689 -7.4101996 3.2664785 -11.428589 -3.645536 -1.6655924 -1.4166899 3.588265 5.068178 3.6363456 -2.0737803 -0.016167723 8.405145 12.548137 -5.3788304 0.073149145 -2.3471656 -5.4800606 -5.524699 -10.683432 -5.85538 -6.8134317 3.871438 2.4219759 -7.992453 -2.4032629 -2.7210045 4.7329593 0.36978382 1.8027449 -3.8836057 13.846576 -4.783331 0.97408843 -10.626813 1.3665652 -1.3266466 0.46059442 7.3896384	Moxifloxacin is a quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. It has a role as an antibacterial drug. It is a quinolinemonocarboxylic acid, a quinolone, a member of cyclopropanes, a pyrrolidinopiperidine, an aromatic ether, a quinolone antibiotic and a fluoroquinolone antibiotic. It is a conjugate base of a moxifloxacinium(1+).
441667	-3.6320472 5.683026 1.1500595 -3.769229 1.5755789 -17.394333 -5.082455 1.5508375 3.6511853 2.026501 7.5485015 -11.236806 -2.7162774 16.021074 11.450534 0.47147787 7.845404 -3.0195088 -22.77223 9.865776 -5.782666 -12.491935 -1.4733994 -9.559965 -0.733793 1.2159066 -0.032480888 10.438253 -1.9479625 -3.2241056 0.48988643 -0.91487604 6.5101004 6.82128 6.4885526 3.6206644 -1.8028046 5.7068853 2.2863002 -2.9059207 -7.324202 1.8594205 -1.5539694 -6.936798 2.700173 -1.1949522 8.4889345 -1.6722699 2.5423932 17.441673 8.738417 -0.3856978 6.6126127 4.0348277 3.915846 3.3815773 -9.679692 0.49897662 -3.815667 -1.8836864 -3.0117216 -6.573385 -2.383328 3.358316 -2.30638 -2.5927866 2.2422147 3.2903163 -3.6445837 1.1717181 5.670867 1.094838 -3.518061 3.0686464 -3.150251 -7.279211 -13.613893 16.17439 8.637741 7.6950173 -0.69244355 -7.8679705 -2.2753112 0.19109204 3.2569606 -2.0481617 3.3197763 -2.3344033 13.717846 -6.0726213 -0.88579607 -9.268168 -1.0264806 0.0064588413 3.074688 -0.5540571 5.176231 2.7150862 -6.7139006 -0.1289157 5.2661996 -8.455402 -14.210009 -2.9671268 10.401101 2.8570435 -1.3762652 -2.129344 4.596006 -2.0954883 -8.2532 0.5249695 -0.33111897 -1.8417195 15.489667 -9.66739 -0.40051514 0.41602713 7.1684995 11.053285 9.223088 1.2078867 -11.423791 -4.123876 10.883651 -14.767024 9.4974785 10.387774 -11.167029 3.9680393 0.96015805 3.1169384 -13.107698 3.6374953 20.61984 9.3043995 -0.071269125 -7.7591276 10.7911825 13.003395 -7.7937016 -1.8814086 -0.10477494 6.3309584 20.78341 -10.790652 -4.9185724 5.842934 -11.7567835 2.7269354 14.2629595 -1.9707925 -19.10965 4.4096875 -4.740158 7.652019 14.099285 4.7322927 5.8838415 -10.580291 -9.057643 1.2601211 -3.7866857 -3.95581 12.278559 -3.9189692 22.763384 6.396813 -3.9847128 -5.2491326 2.4474745 6.9483347 11.076688 -4.4559746 1.595228 0.4441897 9.661761 4.9618554 -5.79068 3.6603596 -0.44661087 -2.2546895 -14.475901 -4.046878 5.1994863 -4.039542 -3.893898 -0.7926195 -0.17616451 1.853043 8.263652 0.9540151 1.9247028 3.794838 -8.429791 2.7293026 5.01869 -2.4263055 -1.3840723 -2.605465 3.9784393 -9.837123 5.5948467 6.3773394 0.7459021 -1.70959 -4.09029 -1.1701828 5.444155 5.459232 -0.95696735 6.5949163 -3.6545532 -1.7208298 2.0759406 3.7309682 -2.2362769 5.575736 1.6796156 -7.6326675 1.4633459 -9.626917 -5.497611 1.8999939 -7.1221623 -5.906235 3.6730845 -2.571198 3.8076975 -4.4550443 4.8207474 10.429028 4.729921 -0.9164884 -6.480738 -0.8909344 1.5085702 2.1304164 -5.5251875 -5.2118526 -0.5848841 -8.0097 -5.6656537 -0.08408407 6.5685 -0.24477346 2.5624464 -3.962393 -2.9832034 1.7878795 1.5484335 8.519647 0.6178062 4.6665034 -0.82580024 3.0812182 2.4510155 -12.761055 -1.362302 -4.7270155 -3.6494217 -7.9086185 -3.7564533 4.658231 -8.041704 -1.5112422 2.6270754 2.440686 3.7339506 5.319433 4.2216554 -2.8419225 -1.4005798 13.098094 15.573824 4.1741114 4.432738 3.442348 6.1504974 2.2358115 -7.5664024 -9.138846 -3.9520226 5.940965 10.613376 -9.304099 2.2167645 -2.9494925 12.446989 3.5881774 1.4272457 -1.0431758 13.755107 -2.344149 4.628946 -9.622243 3.10046 -5.59567 6.4150753 4.7084303	Cyanidin 3-O-beta-D-glucoside is an anthocyanin cation that is a cyanidin cation linked to a beta-D-glucosyl moiety at position 3. It has a role as a metabolite. It is an anthocyanin cation, a beta-D-glucoside and a monosaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-beta-D-glucoside betaine.
129011064	7.705256 13.213855 4.9753766 -13.624351 5.533396 -9.70482 -6.3628597 12.154159 -10.192305 9.100441 14.871702 -14.057479 4.350203 -4.9661684 -1.3482184 -8.922072 -1.0787241 11.911469 -20.20077 0.8589338 -11.665197 -8.431995 -1.2919124 -25.59259 -8.387259 15.0641 2.2775307 18.60625 -12.629439 -12.584481 0.7579215 -9.662121 -3.9309514 12.151735 16.927969 12.54134 -7.114039 27.664602 -5.297448 11.989432 -4.683172 -17.29931 -2.8918986 -6.460623 -19.916277 1.7802398 -2.8134084 5.191033 -2.7073593 10.32215 16.755135 7.7726 13.391186 10.648939 10.334474 -15.988832 2.7285328 -1.983556 -0.063123226 -8.717384 -1.6034198 -20.629265 3.5354753 24.703337 12.39235 0.78261805 1.1868856 -5.110505 8.812487 -5.506743 1.1549529 -2.3797467 -10.825546 11.615358 -4.2560005 3.6100879 -5.082027 12.781045 4.578098 3.4316666 -13.03384 -3.8348544 1.5053731 13.282133 2.9588146 -1.2726425 7.6312256 7.182047 25.811394 -12.822464 4.20065 11.825477 12.913315 -3.22312 -1.5452831 -1.5132425 5.258947 -2.1263165 11.81114 14.382416 11.955564 10.713116 -10.429861 -2.0151129 -16.958609 8.968948 3.3652751 1.159876 8.223059 20.002728 -12.054129 7.895406 -18.879671 -3.1089246 4.0236497 0.9232968 -7.644038 6.8394737 12.206022 18.23659 25.481213 5.784323 -13.256641 -0.54285264 10.609474 -32.63459 16.9387 23.342453 0.7486239 17.045677 23.006298 -14.49616 -9.039613 9.753859 15.550375 -6.0920973 8.700675 4.713756 27.368362 1.686419 -11.206921 1.3770897 0.9337317 10.603707 22.869545 -31.135815 -7.6271133 24.055428 -18.338058 2.1296701 6.3819304 0.15177593 -15.087545 5.3013783 -9.682446 7.341751 11.380847 22.991331 30.004292 -3.4754586 -20.784077 5.404505 -12.951279 -14.195022 18.154522 0.5503812 11.651499 18.129896 -12.256725 14.294345 8.999873 18.45671 -1.8922399 0.4594788 -5.08244 -1.8658482 28.766775 9.588816 -20.263403 -23.641373 1.8254455 4.1355686 -9.785197 1.661162 14.588445 9.821491 -3.291766 0.5492789 10.104545 15.914372 4.1879206 27.102676 -4.9771857 -1.9750211 -1.4119782 4.095391 3.9936502 11.86013 8.203752 3.3398473 -13.9614315 -2.406607 7.8322086 7.9557476 4.8181477 -13.235906 0.698254 -1.2736678 1.6728776 2.7059321 -8.599116 -1.6065725 9.888016 -17.984255 -0.18428048 -2.4480765 -11.40783 -3.449829 19.190063 -6.8678317 -7.04805 13.138822 -10.099215 9.324088 -35.545612 3.2375247 -11.000287 0.15343153 -10.917537 12.965167 0.9954813 5.8673506 -9.43056 -10.85725 3.296259 -0.009526268 23.459728 -1.2761537 -9.502142 -1.2065637 -0.14602502 -4.792412 7.3624225 -7.677257 9.006511 7.5353045 3.5414214 -5.3545833 -6.5444183 17.588535 12.694584 -1.2061552 0.24972087 3.1952267 2.4715898 -6.0163975 13.258755 -16.181923 -14.000807 -8.6865 5.3431554 -11.309331 -1.8593538 -9.614961 13.36388 -0.8526066 3.4841216 -10.812507 16.029078 -7.99265 -9.793718 -5.4202914 4.1211367 1.8213936 4.1611166 23.85062 -7.207275 -10.805559 15.002984 -7.086904 -8.0721 -1.4923329 -8.839223 -4.232911 19.19159 7.991079 3.5420232 -4.1735477 12.855099 10.221129 16.223883 4.7851677 11.731096 -1.5929937 9.661621 -12.2169895 7.503706 2.045062 7.5173903 10.477687	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-) is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine.
122198224	6.697135 4.1048517 -2.1372414 -1.5580692 -3.1987011 -6.7226677 -5.654761 -0.29063344 3.205009 7.7496276 8.718616 -5.2373676 -2.6648045 10.900642 2.8336017 -0.6197736 9.654529 -2.0164733 -9.457592 7.948153 -7.93729 -7.2951927 -7.855602 -0.80627775 -8.232589 -0.041013643 0.0407795 14.542375 -2.7553384 -4.0540366 -0.075979084 2.4386547 -1.763244 6.6513624 10.146252 -0.12767209 -2.4190118 4.995166 -5.0231977 -1.7897446 -5.6773257 2.6537907 12.040499 1.4456922 -1.1417571 -2.5427186 5.3767977 -3.5450373 -4.2009306 6.127168 5.676733 -3.953788 6.447224 -0.2916291 0.7665855 7.8838377 -1.8424593 6.2858496 -3.547343 0.106040925 6.8137474 -4.856859 -4.2201424 8.646284 -5.4669285 -1.6375773 2.0219302 4.4023647 3.8257856 -3.367478 -4.7504406 0.84177387 -2.4708657 -1.166194 3.9489455 -7.0676165 -3.724959 11.124646 5.9145722 6.5866685 -2.551909 -3.4694903 -1.0190457 7.3695765 1.7552679 -7.3422084 1.9624239 -2.9242601 12.27758 -5.0561323 5.336948 -1.5754449 -6.327621 3.3264563 -3.4163742 5.125793 0.73376465 -1.0124707 -4.1721563 -0.6383804 -2.2088697 -8.556925 -9.178561 1.5837734 6.632657 4.029836 -8.451468 -10.804289 -5.73235 7.9331884 -12.131929 2.8747027 7.7933307 -0.5253072 7.9687896 -4.608385 0.14780006 -0.9452038 4.3885903 8.756567 4.3590903 2.6496696 -5.724409 -6.0654836 9.280202 -10.410429 10.540072 2.213894 -3.2901056 8.457121 3.5279887 0.59205425 -8.162977 3.6649737 6.6819777 2.602781 9.436184 2.705833 6.0127835 7.966894 -7.0034347 0.4834222 0.55480087 3.5755086 2.2766316 -1.1550561 -6.815322 7.375744 -3.019841 -0.35703844 -1.644575 -2.3537312 -2.7505956 -1.3938063 4.490839 -1.212027 5.2829103 2.2515745 5.3515134 -2.5026388 -6.817535 1.222468 -9.338615 -0.86406463 -10.695357 -3.861861 8.796822 0.9575538 -5.7625875 -3.1586359 1.3685098 3.0997248 2.2740223 0.68937904 -2.9201417 -1.570846 0.8430805 9.275986 -0.98372585 3.5729012 -2.7817538 9.552232 -6.7859144 0.5527313 4.6701937 0.78605366 -0.16803613 -0.22471845 3.0912962 2.6187863 7.9170647 7.6068945 6.4421835 -4.4396005 1.1656663 0.88156873 7.1215343 0.06810955 0.841037 2.9967835 2.5547676 -2.1792526 7.905244 8.070564 6.5019517 7.9150114 2.3285358 0.5298092 1.3508517 8.242887 -1.8052397 -2.1325185 -6.369094 -4.4279537 2.7368429 2.5719576 1.9490129 -6.575274 -3.9600515 1.3173229 4.015752 -6.678619 -5.0986614 0.61119354 2.3586764 -8.942514 -2.2866373 1.2033677 1.2329929 5.417607 -1.1977402 0.38982284 5.8533525 1.021168 1.03274 3.622776 4.992342 1.4055811 -1.6217712 -7.4940257 -4.738571 -4.1466956 -4.1549945 2.0499134 -6.3715744 -0.3743083 2.587099 4.7204723 -2.4224098 -5.298615 1.6106479 1.9732215 -0.5439213 1.2504219 -2.305805 7.4198337 5.513003 -5.7354646 2.1299312 1.10488 -5.602044 1.8254712 -3.3108685 0.80175126 -6.4426217 -7.0337434 -0.56634766 -1.6401371 5.16569 1.650492 -1.2776804 -2.2440178 -3.7216852 8.986537 10.059091 -1.7861114 -0.8429837 -4.4522777 -1.1279324 -8.377772 -9.648699 -6.2572427 -0.884711 2.9111035 2.67129 -10.096984 -8.783526 -2.4214582 11.367646 4.021566 3.6648993 -3.8590698 13.475074 -0.20427683 -2.4204693 -9.979116 0.6377038 -3.3043234 2.7049227 5.5597873	Epiandrosterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate base of an epiandrosterone sulfate.
118797970	0.19462387 3.2613013 -0.5668225 -2.6237788 0.39255536 -5.696669 -3.7598884 2.9435196 -1.9265609 1.9751484 2.2412362 -3.7205746 0.2154403 0.48187682 0.5944263 -2.3460624 1.4027879 0.22892734 -5.4813766 2.016987 -2.9685442 -3.1624136 -1.0613401 -4.8617873 0.8904391 0.5422219 0.27963135 3.742105 -1.000242 -4.726741 -2.183689 -3.2841046 1.5704745 2.4851034 0.5704877 3.305996 0.9292513 3.5242422 0.60954344 3.440525 -3.253612 0.8715891 1.447632 -1.3682746 -3.4460196 0.3924796 2.5560699 -1.3306762 -1.6612697 1.5793842 4.669843 0.6478774 2.0381854 2.785984 -0.7104935 -0.99544644 -0.39645207 -3.908543 -2.4005897 -0.7162126 0.38337606 -0.75334007 -0.21232021 0.3663844 -1.8999118 1.7116104 0.6005475 1.3078079 -0.34498233 1.9771863 1.7479267 2.1272957 -3.045541 -0.4589532 -2.1647682 -0.8919542 -3.2715034 1.839733 2.8840961 4.5535607 0.40406513 -3.935516 -0.54206365 1.4369481 -0.12898657 -1.3468205 -0.7285829 0.7512547 2.013505 -0.31442332 -1.2991283 -1.8237238 -0.016143866 1.8709655 -0.8991016 0.84216785 1.0319219 -1.6224588 -3.8772662 -0.90195745 -0.41927093 -1.5132289 -3.0414264 -1.8319924 -0.16569176 -0.43180403 0.32847285 -3.1797276 1.5980177 0.9609004 -1.298203 -2.2146564 -4.0512066 -0.4989698 4.1742945 -0.71058744 3.4772432 1.0101283 0.69167966 3.3780534 2.3231502 -2.374025 -3.1803288 -1.4499369 2.6448898 -3.3275068 3.7879887 3.8085947 0.40181872 0.6691892 4.2609663 -0.38060758 -4.1431675 2.6777768 3.2762392 1.7402357 -1.5139924 -2.476868 3.250961 2.5007343 -0.034414887 -1.0848725 -0.90516305 2.8641214 6.140602 -4.11669 -0.52311033 2.1063824 -2.3611298 0.97964257 4.6541576 -2.011378 -6.040512 -0.4794314 -1.1013706 0.55878884 3.6420581 0.18553074 1.7313164 -3.6659458 -3.017963 -0.32904926 -1.5647924 -2.5800078 2.7449877 -3.7665038 5.8606853 3.063611 -3.0549703 -1.0212271 -0.74292266 -0.42860636 4.516717 0.46033502 2.4886746 -1.1733624 3.4420898 1.2190773 -1.8086405 -2.2963965 5.6811914 -1.2077204 -3.4234524 -1.2404144 2.77528 0.57274026 -4.864928 1.6751349 -0.056929685 1.5855899 5.2295303 0.822062 -0.0872755 -0.95420814 -5.0624533 -0.5525739 2.3453133 1.2379726 -0.41805577 -1.7424718 -3.342728 -4.800209 0.7557025 2.7018328 -0.10487171 -0.38627118 2.3491151 -0.9229996 4.0693173 2.5370727 -1.3112683 3.3041916 0.9037284 0.79144925 3.5832803 0.32213295 -3.0976946 -0.19039187 0.4307561 -1.5109482 1.106136 -2.4123497 -4.64419 0.44200924 -6.0055437 0.36813116 2.4748104 -0.5632018 -0.93108064 -1.7848996 1.695477 5.4481273 -1.6712687 -1.145622 -0.2073898 0.8473316 1.574051 -1.4236219 0.34228334 -0.3048069 1.2335924 -1.577281 -2.4055483 0.8011307 0.085683584 -3.3550248 1.8540457 0.9374781 -2.4563184 1.1587832 3.4099154 3.1770754 0.54510665 -0.46700388 -2.2463517 0.71595365 2.8933964 -3.0863004 0.9280859 -4.6017303 0.79151595 -3.4169734 -1.380727 0.7336169 -1.7973533 -0.06631166 -0.6322866 1.3579557 1.1780238 1.4006256 0.47145838 0.5863419 3.8133261 5.63568 4.5096493 -2.1153946 2.0255065 0.8936927 -1.7854873 -0.6258843 -3.3504739 -2.978757 -1.3962792 1.3196757 1.8404295 -1.641775 3.7274587 -0.7502361 1.4283886 -2.4018238 4.8505177 0.55405456 2.5308197 -1.8634174 0.57273245 -3.4235697 1.5181093 0.4433491 1.0464731 3.0881584	2-aminobenzoylacetate is a 3-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-aminobenzoylacetic acid; major species at pH 7.3. It is a conjugate base of a 2-aminobenzoylacetic acid.
174367	-6.041552 17.167961 8.724959 -3.7264392 -3.0586066 -42.79538 3.8798614 -1.37029 22.990004 9.760498 1.837773 -11.177276 -19.227652 11.4812765 9.192115 -3.738917 12.25076 -17.532915 -49.656162 25.253132 -13.092551 -34.8005 -24.751377 -12.121942 -16.842787 5.7794323 8.283943 14.775488 2.6297004 -14.532345 6.451555 -8.111067 4.495219 20.266521 34.450565 2.632256 -11.815796 22.434969 2.8687558 1.1093174 -23.708017 10.203888 -0.6857785 0.9487709 -7.9507413 0.31207523 -2.3724792 16.760406 -6.331415 43.089268 17.600471 -6.182852 21.113668 5.845402 29.554184 2.256755 -5.958343 24.34649 -7.660304 -6.240823 12.065627 -17.182278 4.3665614 16.60559 -14.580108 -1.3834784 12.973779 7.9552393 -1.2901767 -14.740965 1.6667585 10.551768 -23.616169 7.22442 -0.34020358 -12.597564 -33.927044 23.202564 0.4411082 6.721544 -21.045568 -16.814085 -10.924282 7.421477 13.496912 -7.8227997 18.83152 7.0893726 19.502417 -4.9947143 -1.3711578 -1.6569825 -1.4155499 9.357709 -3.8067636 -4.604128 17.940645 5.1750565 -3.7463763 -8.550335 21.794662 -2.6930516 -30.071455 -4.3324747 18.619715 6.6078176 -6.3721514 5.343526 2.7251034 12.809973 -15.654287 10.383216 6.0473776 -4.2494183 31.959917 -20.477413 -10.404998 12.88772 22.170319 17.714218 17.155222 8.29331 -25.217531 -7.8157635 16.180183 -38.435078 32.74464 20.955704 -25.457863 17.471514 0.241489 12.446175 -30.79343 35.034817 46.01024 6.5314393 8.642679 -6.5350037 38.755077 28.06502 -17.268444 -1.3972756 7.440548 11.661808 46.086536 -21.227943 -16.59267 34.52078 -24.73372 4.047501 14.4848385 10.8107815 -23.452219 8.95184 3.8307507 11.587476 40.286015 23.08846 41.733303 -10.032502 -38.78694 -0.4409984 -19.770851 -1.9466182 10.347881 -6.5300937 58.999283 14.849831 -24.957937 1.138986 15.807052 23.430616 19.41482 -6.186786 -8.50717 1.9291495 33.66632 31.234419 -8.636564 -5.6333942 -21.599094 2.3302412 -22.871862 4.316 3.8486853 -5.120495 4.9919596 -14.461103 10.204743 -0.60927975 16.533484 12.789611 6.876535 11.3646145 2.9556465 16.57396 8.473328 3.4927375 6.015699 3.944222 1.3353894 -0.619521 12.445952 27.953995 12.329974 -2.7620637 -1.478421 -0.5378671 0.7152833 16.709352 7.609492 -4.9216957 -15.407118 -6.7991576 -7.952564 17.438295 -6.989186 -1.1614727 12.95209 -11.191092 -3.2856486 0.29019582 -3.4560483 22.893785 -13.658445 -18.94519 -19.81275 10.88191 5.977095 13.351301 1.4326506 6.515466 3.9114225 2.2320065 -1.9911591 0.90936255 21.017452 -0.34782964 -31.489439 -16.381578 -4.6361256 -1.5243442 -1.7678251 -5.418605 18.73198 2.9371302 1.2104621 -13.369322 -7.7484303 -3.0606782 10.741933 7.5482836 -13.253915 13.064483 12.503123 15.291437 2.113608 -29.262796 -12.462153 8.012221 -14.343764 -15.399886 5.648615 -1.9453934 4.2046027 -8.320278 15.705322 11.569051 23.120249 -7.6671453 3.5962763 2.6813643 -0.50865465 3.1857698 33.209442 30.383562 -5.0094237 -14.3658 13.410992 13.386728 -0.69882417 -2.9838238 5.712348 1.3967608 21.883825 -18.742065 -13.332447 -5.9002495 25.940145 6.1589713 14.242656 -16.534674 39.730797 -6.0475917 6.696124 -35.94105 -6.3999624 -8.714637 19.57448 10.628869	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp is an amino pentasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-glucosyl residue at the 4-position and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
18757047	-0.6831649 2.9178178 -1.2423978 -1.6180239 0.53936785 -4.9173164 -4.2641554 2.8723338 -2.2905278 2.8027108 5.430002 -3.6862998 1.1936803 5.8699327 3.298865 -2.66561 1.0159273 -0.77252144 -6.27783 3.7714696 -5.2225885 -1.332086 -0.8204566 -4.671579 -1.1396061 -2.0827794 0.06971437 4.757024 -4.4667606 -0.9345866 -2.028912 -1.017366 0.20286421 2.5717113 0.96052134 2.396277 0.3273994 3.198863 -1.2140675 -0.8602251 -0.49740377 0.18247753 2.2171595 -0.21661374 -1.1449305 -2.2571664 4.72075 -3.185931 -2.185036 2.5077124 4.366032 0.83189386 3.6020384 3.1542273 -1.7023171 1.3226521 -3.8514376 -0.79422843 -2.6006937 -0.21429285 0.18584436 0.6486832 -2.6525528 0.9769963 -1.3105326 1.7187979 0.017655812 -0.79737353 1.8927715 -0.3241498 2.1832526 -0.15361102 -0.31842947 0.7219124 -2.2721097 -2.0194635 -5.8788047 5.7551613 5.439161 5.505629 1.8799579 -2.7530856 0.42453757 0.15348849 -0.8861709 -0.8716133 -2.2539794 0.25204083 4.619031 -0.95424426 -1.4344311 -1.8783169 -1.269545 1.6219425 0.00040455908 -0.19578895 3.6912823 -2.2528014 -3.4901452 1.7821457 -2.0717158 -1.3673003 -4.3546157 -0.097654745 0.52404916 1.3869745 -0.34144923 -5.2004137 2.156765 0.8006404 -4.7104616 -1.9605885 -2.0247915 -2.149364 2.2400265 -0.41651264 1.5072615 -0.04399982 0.2537819 4.773509 2.8521538 -0.8391878 -3.3771346 -3.8846607 4.737112 -3.7559564 2.5969627 0.61974543 0.1411914 0.39274177 1.9121127 -2.3496733 -3.0768428 0.6127434 2.1857674 1.5329132 1.6981524 -3.7212403 1.4091175 2.698585 -2.4699464 0.322716 -0.18167067 1.1565757 7.013782 -2.3871818 -1.151587 2.175992 -2.451073 0.64020383 4.2118306 -3.3054342 -4.1457458 -0.3382933 0.70870405 0.46726996 0.3604962 0.68007207 1.9205525 -2.506412 -0.27294585 1.0122447 -2.3372896 0.47972095 3.3494267 -1.0156457 3.4675415 1.7544253 -2.1952932 -1.4908283 1.5833569 0.7373297 2.7190633 -1.6504204 1.2656916 -1.2523268 4.5659857 0.72936195 -1.1449609 0.62571645 2.933786 3.060721 -3.049509 -1.0287368 2.6878507 -0.0660263 -4.5910954 0.5697776 0.28048524 0.27635574 5.7653527 1.296935 1.1822153 0.54877204 -2.840308 -1.446503 4.336654 -0.011796042 -0.020787 -0.55016494 -1.6143655 -6.764915 3.6975145 2.5940251 0.5019878 0.7379409 -0.77036035 -1.3693575 4.0388894 3.091758 -2.6792495 3.1753747 0.1060762 0.26257396 2.9771051 0.044361725 -0.4092045 -1.1550115 -0.6878016 -1.8063565 -0.0865686 -2.7370791 -5.24184 0.09528145 -3.9663105 -0.6165217 3.0938387 0.49634612 1.2020179 -0.8701618 0.5979179 6.0309563 2.8653693 -1.656346 -0.79100543 -0.9726733 0.7117591 -0.3957059 -1.3323197 -1.5020729 1.2259972 -2.4430852 0.52823544 -1.7028962 -1.0258306 0.2676524 3.2914538 -1.3195329 -2.2247987 1.4693221 -0.520123 3.9655046 2.4727933 -0.6318831 -3.0078163 -0.49005395 2.2875056 -3.4579358 0.016915455 -3.2464108 0.17735702 -1.6996782 -2.1390023 0.19002903 -4.2873044 -1.2682489 -0.5519911 1.8331512 0.24511197 3.7730174 0.19529393 -1.8340422 0.50536346 6.271908 5.293416 -2.3505301 3.3485725 3.4382794 3.1227586 -2.23898 -6.408752 -4.738226 -4.9929895 4.921776 3.9482722 -3.8146863 3.1618714 -1.90429 4.614591 1.1794783 3.0876815 0.12298675 5.4644017 -0.30809295 1.0745881 -1.395591 0.030228846 0.35642368 1.9281534 2.8321476	4-vinylphenol sulfate(1-) is a phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-vinylphenol sulfate.
4684006	-2.0374074 2.4545069 -1.6991013 -1.5903718 0.43985865 -7.3671446 -2.8219037 2.154134 -0.76699686 1.7348394 4.3323755 -4.1060543 -0.4598649 3.854968 3.5553386 -2.6790483 0.3919236 -0.7890841 -7.1440578 3.4454532 -3.9856946 -2.6068296 -0.7755603 -4.5313053 0.22720891 -1.8614925 -0.29014978 4.848243 -3.637942 -2.0754983 -1.6443939 -0.7580253 1.3731902 3.1926022 -0.12065147 3.7298317 0.2786027 2.8413587 -0.05907397 -0.33873078 -0.88365924 2.9380195 1.4543691 -1.3159292 -1.8847386 -1.9147515 4.5138617 -2.343534 -1.6789359 4.4026113 4.1251965 1.0895159 3.504326 3.1044068 -0.29228982 0.87621075 -3.9874575 -2.0325005 -2.5514057 -0.95368606 0.92317164 -0.18491967 -1.0439855 0.50725985 -3.833577 2.154655 0.75687414 -0.5107014 0.7951125 2.0010169 1.7176882 0.41610825 -0.87825173 1.1357553 -1.8950655 -2.5829437 -5.4776635 4.356681 4.322846 4.9720454 1.4123571 -3.2517622 -0.12455137 0.4012278 -0.37618482 -1.7553108 -1.3708262 -0.07559174 4.213687 -0.509864 -1.0646927 -3.0605752 -1.4747167 2.488381 0.9163452 0.09839116 4.10574 -1.9298873 -3.385214 0.22038913 -3.0200095 -1.2421765 -4.5353084 -0.4761451 1.684548 0.96436936 -1.55198 -4.2248664 1.2638289 1.5390525 -4.3458652 -1.744688 -1.7679288 -2.0744002 3.4702864 -1.4193655 2.9733083 2.5195158 -0.34043857 5.220485 1.531161 -0.31364053 -2.8166625 -3.2813292 4.5504227 -3.404203 4.8466735 2.1921 -0.27837223 1.7712559 3.111503 0.46836802 -3.8704314 2.9982708 2.9792202 1.7391387 0.5215327 -2.5217948 2.296594 3.5247877 -2.9173765 -0.41676086 -0.8254728 1.1597829 7.426737 -3.9861248 -1.809688 1.9166261 -2.4620953 0.74073803 4.9566236 -3.5831664 -3.5100336 -0.3636545 0.29871362 0.5000029 2.8596609 -0.2852502 2.4114838 -2.9504766 -1.7510386 -0.025287341 -2.5765634 -0.27519658 2.8169162 -2.043162 5.919386 2.190151 -4.505275 -2.0938227 2.6486053 1.2791117 3.7883549 0.14085118 0.26605022 -1.0883976 4.724305 2.975452 -2.750394 -0.9244558 2.594095 2.6699188 -4.411685 -0.027998403 1.9367038 1.4519521 -3.5665913 1.5072148 -0.2722409 0.18255532 4.9433136 0.48745942 1.9862353 0.5746633 -2.2528884 -2.565056 4.2157154 0.6148679 -0.8787417 -0.84559184 -2.1023302 -6.686983 2.2978044 3.4036958 1.0665274 2.0172963 0.17224112 0.09129685 3.7192404 3.7121615 -2.5430067 2.645386 0.060303643 0.36506152 3.2540665 1.6891874 -1.3692745 0.09733168 -0.71037596 -1.8450165 -0.28991428 -2.6962397 -5.821623 -0.17932755 -2.931881 -0.60055476 2.9347827 1.8323634 1.6770424 0.11794475 1.2572939 6.6801643 0.42733306 -1.3341947 -1.1685655 0.21051306 0.18743123 -0.021321837 -2.634362 -1.3427815 0.3347634 -1.3056935 -0.8026318 0.24809861 -1.9133301 -1.5243182 4.1975846 -0.9509196 -3.0604322 0.528 0.3632316 3.6616104 2.2623994 -0.36251736 -3.9270806 -0.12945263 1.3355132 -2.466743 0.67234504 -2.7336168 -0.5883553 -2.5367405 -1.1737517 1.6304489 -3.6216838 -1.6340475 -1.093593 2.0415633 0.13028777 2.4437537 0.9787585 -2.2806726 0.3304354 6.4233193 6.628113 -2.0032399 1.109466 1.4969051 2.0151806 -0.58886844 -5.818264 -3.460009 -2.5821934 4.6133327 3.81458 -3.7392602 3.7002409 -0.47495815 4.884827 0.5663726 3.9785085 -0.7702466 5.475481 -1.9417541 0.21183224 -3.2381587 0.22611833 -0.38466272 3.0712245 3.1861312	4-acetylphenyl hydrogen sulfate is an aryl sulfate that is 4-acetylphenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a member of acetophenones. It derives from a 4'-hydroxyacetophenone. It is a conjugate acid of a 4-acetylphenyl sulfate.
52921999	4.871362 11.00595 0.8482322 -6.0439653 -3.58575 -6.6538258 -7.975394 0.8058215 -12.526257 8.889465 14.953815 -6.7947164 5.8412185 4.3773627 3.5502195 -4.1698966 7.5857124 6.296368 -14.885841 4.831781 -0.8734276 -2.5791154 0.46840763 -8.772424 -7.4359746 5.2187624 4.5023136 13.193512 -5.5095468 -7.0908356 -0.46969235 -5.6232486 -5.1569166 4.975575 16.282755 8.99141 1.065443 7.4773517 0.19438215 5.480261 2.9321988 -8.320068 -1.9694078 -0.54621494 -8.770514 4.3512373 0.05465676 1.6060699 -3.8119662 3.4118125 9.120754 7.252355 7.2755113 6.6053677 1.4011233 -4.938581 -3.272028 2.199132 1.3373928 -5.8348703 1.2929485 -9.851449 -1.2298197 11.991524 2.1980622 0.9081494 3.7887926 0.19191761 5.4111595 -12.337861 7.0767007 -1.468731 -5.1434226 0.29666856 -0.943444 4.0721383 -5.103978 9.445656 5.1589413 3.6243114 -3.5658193 1.7481205 3.54728 12.771846 2.401023 -1.9036657 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263165 2.2259848 9.310139 -3.0785103 -2.7606456 0.92384136 -2.0166526 1.1249106 -0.56717205 3.151416 4.847859 -0.44049546 -6.6693935 -2.2544897 -6.8812566 6.5969534 -2.9540527 2.3514712 4.755351 6.6909027 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277697 2.3674495 -10.153577 9.84188 6.5224276 10.277378 14.301848 -0.45025355 5.890083 2.2760978 11.199738 -19.908648 10.637461 14.627041 -7.4001613 10.952065 10.242927 -7.079789 -5.0218563 1.8638396 9.243125 -6.4890885 3.1772745 -0.48622817 12.739199 5.0883904 -1.7807711 0.20226601 4.3772182 5.6754875 9.06919 -16.353802 -4.257107 9.402697 -7.921611 -2.3107376 -2.5105174 -3.6916416 -12.245258 3.4941204 -0.716738 -0.13421164 -1.7988688 9.621722 14.917021 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109077 10.49568 1.3610091 2.5916696 11.0498705 -2.633134 5.218806 -1.7953635 9.055758 -0.55305934 4.229074 -1.1736923 4.1473308 13.065612 3.2204177 -5.6713686 -3.9276848 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.856497 -2.9167743 4.366603 7.156999 2.9367433 11.2319565 2.5146892 -3.5975952 5.092301 7.823878 8.942537 3.1690536 7.152174 2.8466048 2.649482 3.201968 1.441914 -1.6354828 4.230663 -4.839699 1.2358716 -7.83592 5.2062373 -4.033696 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041474 6.020384 -4.8267736 -3.8349292 11.002992 -6.1448326 4.218562 -16.28137 5.956604 -9.925597 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626051 8.617666 -4.5751553 -9.63933 -10.116581 -4.368815 -1.6774039 1.7468376 -3.9539287 -0.2870842 5.9972734 -4.651758 0.45400408 -5.1478643 13.038618 10.200938 3.027125 -0.9860405 2.7571104 4.7438707 -7.374076 11.800437 -0.6244964 -10.738853 -6.452115 6.3192434 -5.6047163 -5.6124663 -4.7547474 1.2230368 3.8120592 10.901089 -3.68602 9.34979 -2.723297 -5.3154383 -1.9353544 -0.8212237 2.2185264 -1.9522998 14.030061 -0.3501448 4.1171846 8.251492 -5.547299 -8.930238 9.287709 -3.5163844 4.464954 7.8970666 8.678858 0.74889934 -4.5137267 8.43801 8.711584 4.7478476 1.391121 5.1681232 -2.1367412 3.2414095 0.084502384 1.1317511 2.242187 1.5494838 1.1078216	(14R)-HDoHE is a 14-HDoHE in which the stereocentre at position 14 has R-configuration. It is a conjugate acid of a (14R)-HDoHE(1-). It is an enantiomer of a (14S)-HDoHE.
11323257	6.2521687 4.944793 -1.5443765 -2.4804718 -4.028343 1.9044102 -4.611237 1.5180295 -2.7904654 9.227127 6.605893 -5.870587 0.11526972 9.390745 0.4585772 -0.75074935 13.091549 -2.4166992 -4.830919 1.9304363 -3.403984 -6.3384213 -7.679993 -1.4517493 -6.9399004 2.1322415 0.5963091 12.758345 -0.48643982 -3.6499615 0.67434955 1.0352916 -3.0420175 4.133318 9.113645 -2.0672753 -1.6590184 4.072052 -2.7677195 0.34296274 -3.2633712 -0.74551165 10.430115 -2.628462 -2.7157583 -2.5409937 -0.41463 -1.793194 -1.992787 2.2421818 4.618468 -3.4846115 3.7551885 2.2030241 1.4777969 7.7591834 -0.5241478 6.511673 0.13904145 0.37444744 5.1912403 -4.63283 -3.4981558 11.071201 -0.042340636 -0.7696484 2.0588276 2.0883985 5.1910505 -3.8701227 -1.5607617 2.2793136 -5.290359 -2.0142503 3.5845594 -2.9336438 -1.6624335 8.118802 4.2774186 4.006605 -4.655015 -0.92009646 -0.65264153 7.597243 3.142967 -2.5004146 1.5417256 -4.253402 9.691708 -3.682343 1.7072076 2.719617 -1.7226887 2.9304256 -2.1647353 2.4695523 -0.6825016 0.45007586 -3.1102583 -0.011557534 3.7626483 -8.290121 -5.785105 0.42335784 0.7647066 5.0374665 -5.2532606 -6.32236 -0.49767107 7.190239 -4.433217 2.7263663 -1.1490216 -0.1667068 1.60781 -4.282523 -0.9924723 -4.2146163 5.3328004 7.178424 1.7087778 2.870805 -1.3708911 -2.2467713 5.3217998 -8.27035 4.7564807 -0.19150692 -1.597748 5.2827187 1.111923 -2.793767 -8.978556 1.6233504 6.162344 1.651144 2.4329844 3.4592733 9.010328 4.6390667 -5.114478 -1.7267219 1.5800847 6.7151465 0.6326187 -6.4292707 -4.550928 4.884366 -6.476531 0.7968111 -6.8537054 -0.62925625 -7.376434 4.071502 5.317313 -3.1246316 1.4649543 7.511591 6.8791137 -4.5773234 -2.9839878 4.2426286 -3.217251 -5.558282 -7.7622476 1.2967458 3.533618 3.143526 -1.9162738 -1.3790282 -2.6473835 3.1910539 -1.7598019 -0.2739443 -2.1179807 -3.4997241 -0.21198854 3.5192502 -0.40951177 1.4223355 0.5336684 3.2822044 -2.714056 -0.5804361 7.8534327 -1.5739878 -8.217488 0.18278494 2.6579928 2.8099592 7.738767 6.0033226 2.4887989 -5.269822 0.24309775 1.398023 6.7793336 -0.6039429 3.3771544 3.5042517 0.879166 0.061167035 5.5446463 6.1759505 -1.0748498 -1.281953 3.5960174 -1.5600444 2.5861855 3.711915 -0.187168 1.9918207 -2.8699176 -7.2641068 4.13664 -1.1292994 0.13762686 -6.167484 3.4023848 2.6638856 4.856759 1.2491937 -4.272332 1.2334089 -5.912383 -3.0187209 -3.1459782 0.8861898 -1.7754335 5.3385983 -2.36798 -1.5966091 4.0956764 -6.2873526 2.5541747 3.3068368 5.5505753 -2.2083454 -0.7451156 -9.173856 -2.4150946 0.54227173 -2.3132374 -1.2939612 -5.934474 -0.9686092 -0.39927393 3.6230273 -2.206577 -1.2266202 2.0292258 3.3077202 -2.3589118 1.0420579 2.418438 6.5874505 7.3607454 -5.4883685 0.40878493 -2.8784688 -5.951442 0.6845196 -5.4252186 -3.710905 -5.881747 -1.3563378 3.0208652 -1.6533965 4.755001 -1.5891097 -4.688058 -0.032706276 -0.84455097 6.402639 1.5117378 -2.7349334 -1.0772978 3.715466 -1.3980104 -7.007376 -11.692791 -2.749373 -3.460307 -0.4306977 -1.3837619 -4.905117 -9.154858 -2.6933641 7.7261662 3.2544134 3.4524167 0.07440765 9.082128 6.1350026 -3.01485 -8.317016 3.0544908 -1.3406006 -0.80798763 7.051236	Sclarene is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14. It derives from a hydride of a labdane.
21123132	6.9382405 4.1992636 -2.374467 -1.2108469 -2.7529533 -7.0050373 -5.6278462 -0.28842378 3.2221155 8.01262 8.759508 -5.4357786 -3.1153822 10.669266 2.880593 -1.1540585 10.004204 -1.736391 -9.107607 7.4358797 -8.370844 -7.64294 -8.457831 -1.0259387 -8.343563 0.7155723 0.27959785 15.122446 -2.7059557 -3.866674 0.34356079 2.2220647 -1.5549664 6.8895216 10.173938 -0.5569986 -1.8343436 4.681029 -4.8435135 -1.7381693 -5.4140553 2.8129973 12.408664 1.3864828 -1.2108445 -2.5945408 5.516902 -3.9452236 -4.2162 5.7405596 5.5695744 -3.8056948 6.2673416 0.116514295 0.3710869 8.536808 -1.7557681 6.411113 -3.2997746 0.029342704 6.36683 -5.391772 -4.1840878 8.324007 -5.2976923 -2.210954 2.3753386 4.4429407 4.0101166 -3.1477568 -4.7611685 0.66195786 -2.1866283 -1.431417 4.414562 -6.8846793 -4.1558156 11.227592 6.374962 6.1789217 -2.3993165 -3.33333 -1.6740162 7.6901455 1.7237117 -7.1399245 1.6435959 -3.0930722 12.171011 -5.2318535 5.6109366 -1.9030493 -6.352406 3.1818101 -3.5240245 4.6950936 0.90559554 -0.9051676 -3.9063182 -0.5240883 -2.015272 -8.736891 -9.460855 2.1914918 7.0698977 4.3315134 -8.062436 -10.584396 -5.522082 7.7851715 -11.712259 3.2087646 7.409379 -0.5765022 8.095427 -4.9329247 0.17006733 -1.0488715 4.645718 9.668335 4.320427 3.216525 -5.052128 -6.0826745 8.840842 -10.171813 10.649775 2.2979438 -3.5404096 8.46724 3.0903332 0.455643 -7.880149 3.1719453 7.2180343 2.6935825 9.566686 3.0968277 6.4580517 8.149461 -6.5922117 0.30169722 0.7802477 4.1544642 1.5470374 -1.3919137 -6.5362296 7.2709403 -3.00097 -0.6123441 -2.2449641 -2.2354205 -2.37955 -0.7471168 5.031524 -1.409465 4.980163 2.258488 5.4130907 -2.932228 -7.188661 2.006337 -8.765339 -1.1747345 -11.059572 -4.0167036 8.919581 0.9523568 -5.7397723 -3.0939677 1.209146 3.61048 2.390587 0.76078564 -3.3885682 -1.6612959 0.096543044 9.247375 -0.9723877 3.6195517 -2.594541 9.218196 -7.3847637 -0.011325277 5.1290555 0.88956755 -0.32448986 -0.33414367 3.0282004 2.962719 7.761449 7.6341467 6.106244 -4.715219 1.0394044 0.71827304 7.2579536 0.062133554 1.2036229 3.0755694 2.5678039 -2.0699627 7.7155533 8.457274 6.2973967 7.8322654 2.4864364 0.83636713 1.7180222 8.000644 -2.1828892 -2.334669 -6.1584024 -4.960239 2.572467 2.660878 1.736148 -6.855383 -3.6024926 1.3790787 4.283354 -6.1661677 -4.9786315 0.7882344 2.7666242 -8.5951395 -2.2555044 1.1936985 0.5825494 5.866378 -1.487298 0.31273282 5.6024137 1.2026109 1.2796174 3.6750164 4.469982 1.5869424 -1.6481016 -7.619922 -4.807572 -4.212849 -4.627061 1.8661503 -6.1261277 -0.3176145 2.4287057 4.6770744 -2.3026893 -5.286687 1.2884367 1.8264754 -0.41081363 2.146799 -2.1819887 7.386562 5.3582683 -5.7596803 2.048435 1.0530946 -5.4994903 1.7273451 -3.2656276 0.2442177 -6.39822 -6.7407174 -0.024943218 -1.0364087 5.3584313 1.8503058 -1.3284245 -2.3719115 -3.6227767 9.4317255 9.462766 -1.9241946 -0.83153623 -4.014553 -1.4628329 -8.309969 -10.088127 -5.8228707 -0.7993692 2.7458205 2.551451 -9.740093 -9.309905 -2.7741332 11.814504 4.680893 4.4490247 -3.394397 12.759607 0.10017414 -2.870302 -10.095508 0.8084016 -3.8107693 2.6950295 5.54861	5alpha-dihydrotestosterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5alpha-dihydrotestosterone sulfate.
46878409	4.3634586 7.414714 2.5311906 -2.0310423 -0.21365863 -7.901252 -0.44109753 5.0944595 1.956189 2.976411 6.065666 -3.0197256 -1.3250611 0.44395465 -0.65168184 -3.5070908 -0.24508214 0.4260832 -6.7495966 3.4295666 -6.5138297 -6.1029162 -5.266603 -2.5706909 -6.0336924 1.1239067 0.4345302 2.787804 -3.2623298 -3.5073168 -2.127833 -2.3904624 -0.47033367 2.572735 5.11102 2.6369753 0.7662061 4.473262 -1.1593031 1.3924081 -4.4332905 0.5940315 -1.641611 -3.360978 -3.9643774 2.7862737 3.069517 -0.864045 -2.862078 -1.2539158 8.417203 -1.3129427 3.7752738 2.4804926 5.9940515 -2.006958 0.20257625 -1.7247727 -4.617357 -2.2704725 1.5501932 -3.4713514 2.0744834 3.5014684 1.1092522 2.453821 2.7941027 -0.6711879 3.2104092 -0.7675053 0.5816863 3.3531194 -5.5078893 0.5955408 -1.5209596 -0.19794814 -6.550186 1.1259625 1.1222515 1.9371665 -1.7934672 -4.560063 -1.628641 -1.7962096 -0.6264478 -1.5312256 5.3986835 4.6774187 4.8596535 0.26663715 -1.2111344 0.11668028 0.8262646 -0.8752216 -3.9828231 2.6094952 6.8852277 -1.4348049 1.9998547 0.49964923 5.0115623 2.6602383 -3.3427877 -2.7668045 -4.146457 -3.0322926 -0.95066977 -2.425246 3.294389 4.4358554 -4.603504 -3.158241 -1.6569716 1.8889848 5.715649 2.4025052 -1.200054 -2.89743 3.5821147 0.8112006 6.6230083 -0.44877547 -10.035939 -0.2810001 2.1367095 -5.540913 6.8662496 6.379493 1.3281292 3.924077 3.508588 1.1514808 -4.7640724 3.7953176 5.777894 1.2115134 5.243265 -0.930024 6.9833746 1.5411649 0.600285 -0.45420504 -1.9290764 3.7317073 6.9725847 -6.549697 1.5156499 7.2063675 -2.2783983 1.2568144 3.4829614 2.3267996 -6.7644024 -3.054634 1.2795577 2.8815148 4.972314 5.969151 5.0735645 -0.6617728 -3.9154723 3.0913234 -4.3298745 -2.811861 2.1152103 -4.454912 6.1008563 1.2501198 -7.2676187 1.3723655 3.4224718 6.2538233 2.5311282 -1.7124104 -1.6277069 -2.4036276 7.5422225 4.1881433 4.4265027 -3.9794657 -0.99068576 1.2786804 -3.9946609 -1.3109055 0.37912723 -0.71337664 0.37879992 0.113593556 2.8610075 1.6062363 2.3038042 7.5865927 1.5833131 -0.6399659 -3.978468 -0.47199714 3.411242 0.19004074 -4.417151 -1.1209278 -6.8141794 -2.1011322 4.546289 5.5708313 2.5312297 1.7902241 0.5153411 2.6792932 5.354738 5.8555484 0.06733113 -2.1673768 -1.2344557 -0.39244276 -2.3081446 -0.03084141 -1.0199125 1.5259416 7.478507 1.1136936 -2.782303 -0.80474305 -2.2616577 2.9635262 -4.522258 -4.053033 -0.40279743 0.5702259 -2.446626 0.11836043 -0.016305178 4.9088836 -1.2835282 -0.56525755 1.1087432 -1.5965874 5.007593 -3.5444767 -1.1760635 -1.2823422 2.6033804 0.5817809 0.59472674 -3.795416 6.1798058 -0.4894416 -1.621497 1.1609168 1.5661851 0.46900693 2.0519598 0.16779362 0.64489716 -0.13177685 -0.055031486 1.3075116 -0.04764265 -4.7809167 -0.00036802515 0.27077985 1.7855651 -1.074917 1.7269474 -2.056906 3.5327992 -1.2435067 -1.044153 -0.5754562 2.3562765 -3.2480576 0.6309923 2.9926596 4.252829 -2.97231 6.1908717 3.701905 1.0927902 -7.289009 0.40886402 2.0029342 3.033068 -3.7453647 -4.8978243 -0.11820567 4.0105705 -3.0469732 1.8026977 -2.6470547 0.5990161 -0.29506552 5.587365 0.7339 2.5265486 -3.5064917 1.4892597 -2.5413957 -3.6047235 2.5466223 3.3565483 3.4405022	3-phosphonato-D-glyceroyl phosphate(4-) is tetraanion of 3-phospho-D-glyceroyl dihydrogen phosphate arising from deprotonation of both phosphate groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-phospho-D-glyceroyl dihydrogen phosphate.
10501120	2.9353602 9.409218 0.8599397 -7.7469325 -3.4468284 -12.281357 -9.26893 2.418289 -10.367931 5.886169 14.381899 -11.136987 5.657703 3.6093175 2.0204828 -5.776052 2.1979656 0.060583126 -15.110002 6.355817 -6.656332 -4.907355 -0.62278533 -9.700433 -6.338259 0.9935149 4.9956713 13.228767 -4.8501344 -8.985023 -0.6335238 -5.193751 -4.1640353 5.620177 11.175817 6.4109936 1.6576089 4.124267 0.69074947 4.82503 -1.439661 -1.2965411 -1.6548679 -5.134128 -7.0129714 -0.5048938 1.9030579 -0.42237687 -2.2833455 4.118443 10.321188 3.7044468 0.68822426 3.9151058 0.15919259 -2.5682065 -0.54806507 -0.41442835 -1.6646155 -3.9516442 -1.6832155 -4.886216 2.2528677 9.05091 -1.3526525 4.8459554 4.09356 1.2485422 2.6158702 -4.5412946 3.7673793 4.8655815 -9.824021 0.12454529 -4.343004 -0.41155794 -8.7962885 8.614606 4.422187 10.544195 -3.7320576 -0.67817277 -0.4586547 8.466625 1.7507957 -5.005415 -1.7220434 -2.2316685 12.024794 -3.016897 0.08377749 -3.8312726 2.760773 1.7349856 -1.4082154 2.9106371 -0.741796 0.062048633 -6.4816594 1.7055758 4.537329 -1.0952027 -5.219406 -3.2766006 -1.714665 2.010519 -1.6904194 -1.598771 1.0707654 3.4850845 -2.6862247 -6.3086267 -11.75255 -4.6901684 4.673911 -1.4425735 -1.9510462 8.925835 4.0760975 8.479075 6.8771205 -0.8019785 0.19623084 0.45351297 7.0178595 -13.2739315 10.388189 12.065625 -2.6345577 3.0642655 9.669969 -2.698609 -9.622148 4.6382704 6.7083473 -2.148763 -2.463599 -2.790699 10.183813 3.9517899 -1.8495961 -0.19463201 0.16575356 4.5754623 11.009935 -15.025217 -2.8521626 5.5096707 -4.8091545 -1.1577482 1.2346123 -3.582946 -12.568904 4.8228836 2.6592968 -1.7866641 0.083316766 5.025574 9.318604 -6.8172994 -7.7202477 3.7135558 0.8986087 -6.987513 7.275732 -0.3772682 9.824633 8.826172 -3.9179986 0.25735885 -2.636885 10.749875 1.610964 3.5167763 -1.8978788 -1.4314624 10.731787 4.949592 -8.644633 -9.08152 5.7082267 -0.8308561 -9.272871 0.17888775 5.218866 1.7004727 -8.077831 1.3387558 1.1409817 4.7539644 6.8323755 7.5345116 2.1392238 -5.007489 1.942693 2.4369137 9.773046 1.7805376 3.6064868 1.6298327 1.2655984 -1.3008035 2.662747 3.0349734 2.013917 -3.2904184 2.5993907 -4.053762 7.4431643 -0.23974662 0.6277451 2.5295389 4.763069 -2.3929646 3.656253 1.5472448 -1.9388291 -2.251764 4.143681 -2.7724109 -0.17798406 1.834768 -7.3789797 1.4377239 -12.381876 4.955143 -2.9423077 0.26708454 -4.110235 5.302296 5.021171 8.449837 -0.7821377 -4.064593 3.066718 -3.203268 2.405669 -4.166796 -5.599588 -6.0282507 -3.1519728 -0.18182239 1.2913656 -3.2590868 1.5425018 1.7847745 -3.7615275 -1.2467874 -6.1492906 4.9392605 5.542049 5.154759 0.9057829 2.6947744 -0.42786103 -2.0049987 6.9321594 -2.032958 -2.8598425 -3.7014954 2.4242141 -5.35807 -5.897205 -2.099914 -1.0921158 4.5166554 6.1107154 1.4643351 5.813481 -1.21947 -1.0493709 -5.605386 -0.5066861 4.2160254 5.0944586 3.9569576 1.914344 4.619228 3.4140592 -2.3641665 -9.223896 2.4522479 -4.5122466 6.577902 6.529539 3.251037 2.1714606 -1.0912952 5.1179233 3.2173495 5.418738 2.3166478 5.02598 -6.035899 0.032333292 -7.4324107 -1.0228729 1.6648389 1.9434164 5.4161053	YM-47522 is a cinnamate ester obtained by the formal condensation of the carboxy group of trans-cinnamic acid with the 9-hydroxy group of 7,9-dihydroxy-8,10-dimethyltrideca-2,4-dienamide (the 4R,5S,6R,7R,9E,11Z stereoisomer). It is obtained from the fermentation broth of Bacillus sp.YL-03709B and exhibits antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is an enamide, a secondary alcohol, a cinnamate ester and a primary carboxamide.
485	-0.510471 -0.9500953 -0.63999695 -0.54312456 3.629446 -3.5582237 -0.65818423 0.9814601 -0.55190766 1.6734431 4.319937 -3.3658469 -0.70006996 5.0946507 2.451699 -3.5507994 -2.8169982 -0.7368611 -7.682095 2.0801756 -2.4497454 -3.8700924 -1.1907237 -1.3576925 -2.244862 1.0267287 -1.0758139 4.1750727 -2.896535 -2.6694605 -1.6593088 -2.5798893 -1.1288902 2.0184686 1.9494683 3.2177265 -2.0719128 6.371996 -0.35753822 -0.18178411 -0.95200956 -1.0254463 -0.8543832 1.4895763 -4.2294555 1.4078013 3.9757571 -2.4553795 -0.5565139 1.418225 2.3433874 -1.077703 4.418655 -0.058786377 1.4136857 -0.51272595 -1.5759867 0.5635253 -1.4803556 -3.019147 1.3548324 -1.9072571 0.90654594 0.599746 -1.9641914 1.7387294 0.9210218 -0.6581695 1.2595592 -2.2529292 0.69514954 -0.6461575 -0.7286402 1.1503098 -0.06416757 -0.12825224 -5.3909793 2.893966 2.2353184 4.363174 0.10013172 -0.6205649 -1.3833468 1.6035184 -0.48444772 -0.84264904 -0.2913688 1.8079417 4.111506 0.9739097 -1.9160919 0.7230963 0.30411085 -0.31077704 -1.7197297 1.6989322 4.673056 -0.7559159 0.29136086 2.7154794 -1.182192 1.0475246 -0.8883023 1.2564152 -3.228327 0.839957 -0.93946934 -4.309465 2.7961438 3.3838792 -6.8810806 0.09233381 -2.5712757 -1.5312866 3.8883536 4.751313 0.7062789 1.9440992 -0.52529144 4.1583667 5.11087 -0.79910934 -3.1758015 -1.5750436 1.3456632 -8.438366 5.7742667 3.2139559 -0.14152232 3.1675844 2.2199807 -3.482891 -1.1121323 1.4488107 0.5342192 2.2131264 4.0219717 -1.2245384 4.240661 1.4211652 -3.7014103 1.9793701 0.4724752 -0.34096774 6.5374923 -1.8447788 -0.5819202 4.1990943 -1.6508071 -0.75943875 2.8621898 -1.8321563 -2.6907067 -1.1510845 -1.202405 2.7896428 0.03396347 1.217667 4.5726748 0.583887 -1.1041744 3.3337128 -3.3318179 -0.22314349 3.5364993 -1.907216 0.8709832 3.3820546 -1.2407495 1.919169 5.7509966 5.296086 1.90587 1.4650601 0.1424485 0.9150395 8.116747 2.9558063 -2.1599002 -3.2835217 0.33988845 4.1519914 -2.8604684 -4.217301 2.3584294 1.9122155 -3.4787493 2.1438725 -0.025084767 1.6486567 5.344836 5.637323 0.9456378 0.24959546 -0.38578677 -1.9727098 0.80736196 2.498073 0.5594299 0.21692815 -2.6090708 -3.3426244 2.20631 1.0491122 3.127648 1.4035484 -0.4741388 -0.70801026 1.7053417 2.4393725 -3.34665 -0.5348296 -1.8342859 -0.8403629 -0.85328853 1.2128824 0.22335814 0.8449764 0.58231276 -1.0507945 -1.4489264 1.533089 -2.8044353 -0.18248187 -2.0959418 -3.6174488 -1.4351652 0.7768186 2.2837846 1.0558662 2.4236865 3.891246 -0.22131589 -0.9605987 1.8816196 0.0880142 2.8908534 -0.39341357 -4.3450985 -1.0418998 -0.16152364 -0.36940742 1.0954481 -1.3020061 0.38478678 1.0755668 2.0383015 -0.5111886 -0.63767344 0.23520134 -1.3132893 4.247057 2.4585793 0.678128 -1.7315422 -0.4571632 0.67606705 -1.4581405 -0.6486091 -2.612092 2.562106 -2.2218728 0.25216904 -1.7107495 3.5861077 -0.87419444 0.7421226 -0.068046436 1.1670191 1.6792196 -1.3299556 -1.1095814 2.2234914 4.487724 4.3669724 1.2172711 0.862334 -1.0256459 2.2850063 -3.155661 -1.68854 -1.8862863 -2.4075656 2.327707 4.1929426 -1.6038873 3.7890985 -0.42524338 2.6968632 0.90900904 5.3475566 0.66321266 3.2623734 -2.2383387 2.3068233 -3.448716 -2.9750407 3.3115249 3.613216 1.9151664	Choline sulfate is an ammonium betaine that is the conjugate base of choline hydrogen sulfate, obtained by deprotonation of the sulfate OH group. It is an ammonium betaine and a member of choline sulfates. It is a conjugate base of a choline hydrogen sulfate.
134692083	1.0619811 1.6978191 -1.6240065 -0.60141826 -2.7394617 -2.0270529 -1.9236192 0.23370291 1.5300388 3.7334971 2.6760206 -1.9653145 -1.6872334 4.8056936 0.4613437 0.21605942 5.3786817 -0.58111095 -6.5369506 2.1900382 -1.9266123 -5.594162 -4.2085547 0.63378656 -3.7251964 0.63428825 0.03731796 6.4728312 0.2584402 -3.1187005 2.018918 -0.5834542 -0.6717798 3.2650943 5.686462 -0.41275787 -0.78713477 2.4210563 -2.743655 -1.2619505 -3.429324 2.7958622 4.239054 -1.953952 -0.41509897 -2.797784 0.8536803 -0.3061008 0.1281281 2.980185 2.8851485 -2.6862874 2.82785 -0.6037527 1.2777855 3.6556747 -1.8335053 3.0842721 -1.0656672 -0.00861232 2.877809 -2.0823617 -1.3833846 6.949345 -1.8860762 -1.5874883 2.8677537 3.3859472 1.8161807 -1.7571534 -3.281152 0.34495553 -3.6137154 0.2485786 2.433556 -1.435603 -1.8628464 6.3160205 1.7130878 2.740229 -2.359208 -0.5119443 1.5164837 3.9611895 1.1290702 -3.6271813 2.4646897 -3.0877676 6.273815 -3.3944826 1.1875194 0.12133582 -2.106961 0.25907484 -2.8296719 2.4334908 -0.39035222 1.8055141 0.27292594 -1.9736727 1.0105138 -4.6123886 -4.061273 0.26855457 4.88798 2.5910356 -2.1201153 -3.4572508 -2.8574054 3.2204223 -3.3372295 0.77645665 1.5922768 -1.65551 5.2562923 -2.9622965 -0.378659 0.11618338 3.1460698 2.704925 0.7244842 1.522625 -2.4916189 -0.48988307 3.9013457 -6.2546363 5.4993153 0.7883634 -2.2168293 4.1709285 1.0131295 1.4870178 -5.3251343 2.532483 6.253225 1.5902315 3.2690015 1.8072768 3.1855702 4.6617723 -1.0921569 -1.0480053 -1.3607892 1.4094605 0.6799379 -0.99159986 -2.962837 3.4418423 -3.590724 -1.3689829 -0.65400666 0.054324254 -4.9237704 1.2578921 0.8990599 -1.5488824 4.4476523 1.3376219 2.4341722 -3.4355178 -3.9038477 0.23377872 -3.1691859 -1.5136008 -2.75077 -0.7598006 6.9439006 3.268746 -4.3206573 -3.0553737 0.52307266 3.3723345 1.4031596 0.26916862 -3.1070538 -1.4284456 0.14178637 3.7007961 -0.28817627 2.4344757 -3.044481 1.1767439 -4.082741 0.103993826 1.367997 -1.2951255 -0.803913 0.76453817 1.2651284 -0.12178262 2.2636993 1.9815716 1.2848059 -0.92713034 1.7782997 0.30372065 3.1596549 -0.22142176 0.7308017 3.1637266 1.4214838 0.19710588 1.7147923 5.304491 2.2110493 2.114987 1.3627219 -0.6696397 0.79793817 2.3783262 1.9005439 -1.1751637 -1.1296542 -3.1676788 0.76005065 1.806676 1.8390181 -0.7643885 -1.5115113 0.31869537 1.4389668 -4.0664597 -1.5332482 0.055366218 -0.4917425 -3.873164 -2.071454 0.17126834 0.30478758 1.1995009 0.83386207 -0.7021417 2.4377072 0.3253994 -0.4033162 0.87056255 1.247277 0.114465736 -1.6470379 -4.280758 -2.4348567 -2.3047984 -3.665908 1.3623278 -1.1658101 -1.3458138 -0.298082 1.3474516 -2.0568395 -4.4336715 3.1812901 0.6499352 -0.6549546 2.7450833 0.062598825 3.5067828 2.8711212 -3.0673773 -0.0030921102 0.8353267 -3.9384449 -0.19316776 -2.5275762 -0.33370566 -3.149566 -1.3800104 0.8320985 -1.2388186 2.7900124 0.8279856 0.2636395 -2.7366982 -0.85545 1.8613777 3.8469772 -0.89402264 -0.5540994 -0.17809902 -1.7416824 -2.0914285 -5.943074 -2.187206 -0.81656796 3.0510063 0.77470315 -4.326061 -5.481372 -0.94795465 5.2897363 2.0106826 -0.032918483 -3.154345 7.3419757 0.5158337 -2.3108792 -7.103233 1.1439757 -2.2261047 0.08628675 4.384736	(1R,4R,5R,8S)-8-hydroxy-4,8-dimethyl-2-oxabicyclo[3.3.1]nonan-3-one is an organic heterobicyclic compound that is 2-oxabicyclo[3.3.1]nonan-3-one which has been substituted by an oxo group at position 3, methyl groups at positions 4 and 8, and by a hydroxy group at position 8 (the 1R,4R,5R,8S stereoisomer). Isolated from the plant endophytic fungus Pestalotiopsis foedan. It has a role as an antifungal agent and a fungal metabolite. It is a monoterpene, an organic heterobicyclic compound, a tertiary alcohol, a monoterpenoid and a delta-lactone.
20849034	7.974469 5.1281753 -0.8287043 -4.2272725 -4.640591 -6.7119656 -4.531673 0.4791081 0.9915762 9.180104 6.957978 -7.191235 -1.977428 8.358575 0.18296018 -0.0494126 9.314533 -3.17504 -8.397843 6.2675295 -9.210114 -8.330721 -9.568306 -2.802277 -10.011605 3.961177 2.8804579 16.637894 -0.99791014 -7.1568117 0.53138924 1.8168932 -2.0829086 7.2058325 12.0882225 -0.742942 -2.0065267 5.391267 -5.467155 2.8002102 -6.6390963 0.33824408 11.121658 0.38140553 -2.9656749 -1.8593884 3.395771 -1.3632811 -2.7046785 5.747464 6.0932794 -3.708968 6.0116787 -0.7916999 3.4718778 6.1291246 2.0872016 6.3906727 -1.6871521 -0.18228284 6.6847787 -8.443968 -2.3069916 11.21532 -4.0404644 -2.3308816 3.1959727 3.9614058 4.0565176 -5.1798787 -5.3134212 3.4894803 -6.374896 -0.8414236 3.00647 -6.4849253 -2.8570104 8.520657 3.373547 3.7129843 -4.094493 -2.8635328 -1.7639569 7.9525194 3.2992542 -8.292297 5.206048 -3.2172902 12.015622 -5.013439 4.815463 -1.0917289 -3.7966094 2.6891744 -3.7166307 5.7184796 -1.7557918 0.63448566 -4.0153112 -1.6415368 1.9861202 -8.505419 -9.48884 0.38186988 4.8734136 4.959245 -9.161634 -7.7798915 -6.51201 9.232388 -9.261935 2.7981884 5.378412 0.28599975 7.1607428 -6.603798 -0.029229522 -0.48987874 6.455593 8.400792 4.8942294 2.9540389 -4.6680064 -2.5783718 6.1274133 -11.125019 10.303186 5.199239 -5.483814 7.526413 5.096216 0.9379092 -10.231051 2.0522578 7.3497734 1.5658157 7.0854945 3.8040059 10.215577 6.244793 -6.66543 1.5066413 1.5412993 6.1284637 0.7973464 -5.16628 -6.312782 7.039678 -4.8842754 1.0269753 -4.0447645 -1.3434848 -6.741815 2.0947952 5.3590465 -2.952387 6.808572 4.9178166 7.385192 -2.8686402 -9.576414 1.8715694 -7.0249867 -5.514937 -11.89305 -4.568525 9.040618 2.389136 -5.1323333 -2.0603256 -2.2975001 3.7529616 1.3488107 2.001007 -3.2363825 -3.5068583 0.85105246 10.262225 -2.892592 0.13250603 -1.5147672 6.9507065 -6.6296196 1.2581524 6.077784 0.570721 -0.4148974 -1.3874514 3.7563915 5.3282986 8.653829 8.985938 4.8266826 -7.45015 1.0159514 3.575835 6.448134 1.8598948 3.1386573 3.4429893 3.1617713 2.2964842 7.110571 8.274578 5.019117 5.1642466 3.3089352 0.4385816 2.024554 6.832105 -0.2380427 -2.963714 -6.424144 -6.47613 2.2878888 2.6588955 0.44673213 -6.0011454 -1.1258743 0.6534035 5.2745237 -5.973273 -4.6478662 1.4086825 -0.23504381 -7.4103208 -4.8534184 1.1627655 -2.371003 7.3645396 -1.353918 -2.2641463 3.288691 -0.16572574 3.3110137 3.6664822 5.764414 0.5911439 0.106102526 -7.6056437 -5.5820913 -1.6345345 -3.6406338 1.7816848 -4.737858 -0.63696146 -1.6187463 5.7908273 -3.3824253 -5.409915 5.0375147 0.76445544 -2.290149 4.4829984 -0.41774362 8.7869625 6.7915034 -4.827675 -0.21148793 2.1496212 -5.2435746 1.3517807 -4.219488 0.003778696 -4.6583915 -2.5202992 1.5823946 -3.5315833 7.114782 -1.3017514 -3.6124918 -2.000989 -2.197662 6.2306623 9.304851 -0.81489456 -0.6536596 -3.6855633 -3.073203 -7.8273873 -8.891836 -3.836513 1.2041703 -0.6021595 1.3916588 -8.498476 -12.180693 -3.2678804 10.633533 3.6659818 4.450445 -1.2671685 12.7997265 -1.1600082 -4.1892724 -12.53532 0.80172986 -2.7190557 3.1095624 5.5064178	Isolithocholate is a bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an isolithocholic acid.
72551542	8.598722 28.160936 5.05003 -10.263702 5.181351 -29.010796 -8.359431 14.101339 -4.3625784 19.881649 26.919159 -19.064625 2.648168 11.476543 8.507256 -9.758939 12.592647 4.6031656 -43.00702 17.53332 -19.124285 -17.994823 -17.186022 -22.189854 -21.42001 10.574589 6.2026267 27.413208 -10.435651 -18.243904 0.6233292 -4.9738407 -1.6344925 18.499863 32.109615 14.419069 4.615786 25.30991 -0.09770304 7.052073 -9.617307 -7.14614 -7.891023 -8.599136 -25.771502 2.8649688 7.4567385 1.8777974 -4.9795184 14.37283 27.324982 5.7105784 18.428724 15.263325 20.017729 -9.890571 0.91666305 1.7191572 -7.8862424 -17.47518 5.4896436 -20.792494 11.17636 27.03223 -2.5541012 -0.03146816 8.445917 1.5656943 9.021486 -6.203719 5.105784 5.5689464 -23.633589 10.384845 -1.1864653 7.4953027 -20.159216 17.579895 10.17169 8.85625 -11.624767 -7.15975 2.6100533 19.333815 4.430786 -4.2997184 10.8684635 4.9339824 25.628328 -18.053667 -2.5284932 -0.33099002 14.859369 0.31194815 -8.57736 -1.0036618 12.1524725 -1.3542374 6.638539 6.20997 14.01392 9.580285 -16.664965 -3.3510919 -6.9407334 2.569131 -0.33929282 2.3407364 11.131751 27.837532 -22.11683 -4.4268084 -22.345404 -7.701086 12.580017 -0.46425432 -11.767646 10.330239 18.999584 20.583988 29.314466 -1.0567768 -20.152044 0.82503515 20.45405 -37.69332 36.917152 27.787327 -11.066061 30.361208 21.42198 -5.9393315 -21.771215 21.216316 33.983368 -5.0495567 10.340468 -0.17627116 35.88849 20.241732 -3.8548944 -6.2674994 7.9445806 20.196352 34.28523 -35.093765 -9.2899275 34.032906 -30.386953 2.5007234 14.633781 -2.2928193 -33.006176 6.553692 -9.614732 7.1191998 18.600328 27.880966 35.513016 -15.223611 -22.347622 6.791459 -22.326857 -13.4078045 17.487688 -9.23848 31.38831 20.101627 -17.427843 2.2405517 5.5034347 17.96504 12.367692 -2.8596742 1.8513325 -3.1841226 34.115993 11.247229 -7.5615344 -7.353553 1.1800164 0.27602273 -10.378767 -2.5042076 22.124212 3.1730242 -5.7027044 -6.3278427 7.590023 4.2618194 16.688871 20.369028 4.623101 -6.388479 -1.164233 14.081473 9.116836 -0.6579455 2.6773303 0.84461915 -5.906817 -8.108008 14.001111 14.129993 7.706417 -1.220718 2.7441351 -9.931832 15.108457 9.950288 1.8810265 7.8903337 7.6456103 -4.3985615 4.1149173 8.74955 -2.5815022 1.1966329 16.894035 -6.4772606 -7.476524 0.8241418 -12.404483 10.989613 -30.769476 -4.933998 -14.611824 -0.118347116 -2.4628181 3.0793996 5.649927 13.998943 -6.5253797 -10.541255 3.0451367 1.8109145 26.422737 -6.825625 -12.020116 -12.375093 3.2016842 -0.7672828 0.5511989 -7.6541643 12.104256 3.2398207 -2.6331408 -8.379622 -7.717302 11.008195 22.748163 10.820944 4.233343 3.21971 1.6531646 2.401485 13.885664 -21.630676 -14.102103 -7.1078067 1.5774693 -13.135344 -8.605728 -6.4668255 8.161334 -1.5297649 16.246323 -0.69162226 17.040894 -8.531702 -4.299501 3.9829874 10.398387 -1.0468448 19.983622 18.004154 -3.8156219 -10.609573 8.053657 -2.4902108 -5.028635 1.0613091 -10.801547 4.6279774 18.83807 -1.6824491 1.0842528 -11.465375 14.787718 1.2130693 16.080788 -3.1781766 19.408674 -7.8893237 6.255466 -18.23959 -0.88413894 9.63766 6.1023283 8.026868	(3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-).
4087444	1.1912478 0.9701935 1.0429429 -2.0188904 -0.7948807 -1.6535922 -0.87867856 1.4973557 -2.0018733 1.504612 2.511 -2.3107378 0.48616645 -1.0670984 -1.0380454 -2.5592206 -0.24962184 0.5015341 -2.6850722 0.027409824 -2.71408 -2.0556047 -0.31124175 -3.202967 -0.50412625 1.7236786 0.53401434 1.9692025 -1.2717837 -3.0872464 -1.0907258 -2.9759767 0.061902333 2.471538 1.8539197 1.4729182 -0.6221129 3.483163 -0.052597545 3.9846666 -1.4835339 -2.3113863 0.31566027 -0.61685944 -2.6610124 1.0968108 -0.16201936 0.42032257 -0.63611645 1.1285574 2.9426262 0.7415801 2.0639827 2.8477848 1.3856554 -0.7073632 1.3805633 -1.379623 -0.62309873 -0.53064686 0.3496038 -2.626599 0.46052694 2.555818 1.0405416 0.44346622 0.5669965 -0.84290767 1.3115735 -0.8914263 0.7446598 0.18681799 -2.814942 0.032929108 -1.6890544 -0.488946 -0.6095214 0.60433656 0.061997846 0.15358569 -1.2677238 -2.060915 -0.7630713 1.7586735 0.50325763 -0.5200153 -0.15758106 2.054567 1.7349491 -0.63985145 0.28826177 2.0785186 0.24206391 0.1905214 -0.43284145 0.95861465 1.2394485 -0.007299073 1.2660351 0.61807185 1.5135009 0.08493544 -1.5777289 -0.75676525 -3.087469 1.0948611 0.13818298 -0.33004627 0.622147 2.3655674 -1.7444748 0.89378494 -2.3057077 -0.68986857 0.27829581 0.38641226 0.6593925 0.23960933 1.4135431 1.8733712 3.8328648 -0.4465292 -1.5195894 -0.95587486 0.17516857 -3.1453803 2.1154141 2.7549388 0.6711164 1.3909086 2.9332979 -1.6269529 -1.8541589 0.8869757 1.7908498 0.11895505 1.5496815 0.11307399 4.7293444 0.24860704 -1.5448136 0.17798992 -0.22917306 2.1717162 3.408495 -3.7892616 -1.1513871 2.5526528 -0.8037137 0.82501626 0.18728027 0.1940109 -3.476339 0.025314005 -0.802197 0.18160756 2.65014 2.0192335 3.3964474 -0.20437148 -3.975514 1.07464 -1.4487145 -2.3927393 1.989149 -1.8188746 2.0824375 2.499848 -2.2938144 2.2203512 1.3807155 2.4502518 -0.2026912 0.9247409 -0.09802261 -0.07777273 3.5379767 2.1267025 -1.6907996 -3.7491727 1.4927591 0.3015855 -1.7457895 1.1118073 1.7265301 0.3915016 -1.6682187 1.0199813 1.1143814 2.4187334 1.4982646 4.2914004 -0.42826357 0.25380623 -1.5889281 0.5088084 1.3690956 1.8650059 0.8770385 -0.30175823 -2.3702545 -0.46612898 1.2670503 2.7715864 -0.740155 -1.5362417 0.7971981 0.6817673 0.7056207 1.4244251 -1.7944866 -0.07367424 1.0466726 -1.970495 1.8164519 -0.9350891 -2.6381414 -1.6037164 1.7771658 0.0077501386 -0.48206958 1.054135 -2.0504534 2.2972662 -4.878183 -0.05037929 -0.30576372 0.19011772 -2.085612 0.56347394 0.15265307 0.6056509 -1.8698044 -1.2084492 1.0014372 0.26105326 3.248856 -0.6301218 -0.8348446 0.3045358 0.99317586 -0.50934184 0.0018728375 -0.50174654 1.5629728 -0.27748868 1.1033704 0.75021994 -1.678074 1.1934043 2.5201743 0.40328276 -0.76225996 0.9257343 0.2536894 -0.6799553 2.2240067 -1.469244 -1.1034111 -1.7662619 1.6345689 -1.7495365 0.085102394 -1.0434114 0.96954393 0.9392217 -0.037388206 -1.5648763 2.8253765 -0.8047338 -0.794641 -0.58270967 2.9479506 2.6525679 0.7064944 1.857847 0.6640401 -0.3991803 0.36580223 -0.9765148 -1.6988435 -0.2792462 -1.0998766 -1.1918555 3.2053044 0.7094435 0.7309772 -1.0055732 1.631373 1.0577278 4.9688897 1.088356 2.592218 -1.1731651 0.28704485 -2.9259634 0.22343872 0.41083816 2.769365 1.2338331	Sodium hexanoate is an organic sodium salt resulting from the replacement of the proton from the carboxy group of hexanoic acid by a sodium ion. It has a role as a human metabolite. It contains a hexanoate.
440483	2.211003 4.422643 -3.9695058 -2.2010195 -1.9327155 -3.172244 -4.190301 1.3157761 1.0843321 3.5123458 6.470696 -7.3407164 0.7684324 12.640157 2.5312157 -0.54053146 9.019993 0.4247089 -9.7355585 4.0704803 -3.8732283 -7.304825 -3.0892758 -3.3274076 -1.7823182 1.0457882 0.17947356 12.2627945 -1.5788119 -4.012571 -0.25025526 0.11275351 1.904649 5.1095467 5.3374352 3.2632358 -0.58796877 3.5345082 -3.1696768 -0.17870635 -2.7857444 0.622185 6.766934 -5.6057534 -1.9704539 -1.7672942 5.3297863 -3.2105615 0.019599654 5.1597204 4.5258083 -1.1030271 3.1841812 2.5414958 -1.1220995 4.5519204 -2.8325772 -1.4191054 -2.4308996 -0.054037683 0.8894291 -3.3778303 -2.9290938 4.3432007 -1.5229301 -1.6682459 1.5504949 5.8049955 0.7066271 -0.3791904 -0.04598474 0.19271396 -2.1546636 -1.8464016 2.950117 -5.429144 -3.2349145 9.148564 7.207953 6.179989 -0.88351035 -4.887455 0.28259277 3.475249 0.7366592 -2.8936956 1.3443768 -2.8225837 10.201743 -6.7562056 1.1114742 -1.2793862 -1.0630897 0.18298258 -1.7287657 4.7042146 -0.7594785 1.6853759 -4.7335553 -0.85058546 -0.45884055 -9.596534 -8.579225 -1.3803717 5.760321 2.3603292 -3.0909896 -6.3337646 -1.3647577 3.616051 -6.518256 -0.2756973 -0.55552816 -1.7457992 6.503789 -4.3363605 2.2196355 -2.3012364 2.6037931 7.3899775 3.5555744 2.1864479 -5.8391743 -4.2639756 7.820611 -9.394577 7.543899 3.5503745 -2.5303206 6.7915525 4.852197 1.1621622 -8.765844 0.41501814 9.77132 4.3252835 3.5428035 2.5913265 7.1701894 8.936233 -4.7122865 -1.5952736 -2.0599492 5.5276365 4.245346 -4.9688764 -4.415207 3.6721249 -4.8016872 0.21230574 2.1852224 -2.5009704 -11.494344 0.9182847 -1.9825661 -0.50038093 6.142569 2.5600357 2.6476793 -6.4454536 -4.332137 2.4780314 -5.9711046 -4.3682947 -0.7456168 -3.5246882 8.361649 3.8246236 -3.210398 -2.6726139 -1.3179762 2.615612 3.9250784 -0.09633918 -1.5850325 -2.7356417 1.6380388 4.3218107 -2.7892368 3.391222 2.6147094 1.2676152 -8.183141 -1.7516465 4.7536182 -1.5625774 -3.6855254 3.0542996 0.9947937 2.5580676 5.718033 4.34473 3.4691885 -2.8727634 -2.9073825 1.4002923 4.226595 -1.5444224 0.03790758 0.32410613 0.6511329 -5.583748 3.952097 4.977202 1.7095258 2.6349697 1.7560606 -2.0983791 3.2716076 3.0316472 -0.65805846 3.1846142 0.10915065 -2.8788376 3.0758617 -0.39118516 -0.4933579 -0.9624613 -1.3321829 -1.3127444 3.3272204 -5.956937 -5.686775 1.3906256 -4.874678 -4.5170646 2.6107135 -1.7800219 -0.31849495 -2.9999275 2.6160574 3.1084056 2.6578004 -2.7808504 -2.2915285 1.6042566 2.1790278 -0.14599971 0.2638272 -5.2952356 -2.0924406 -5.016216 -5.9346137 0.9475777 -1.9407747 -2.2677917 2.752659 3.595357 -1.0914103 -0.42717424 3.1057653 4.2760687 -0.9149895 1.3508227 -2.7394016 2.017777 5.805304 -5.5096393 0.81824255 -3.0812614 -2.953719 -2.774902 -5.2286873 3.5335383 -7.0531416 -2.2535636 0.753494 -1.0898776 2.8487942 1.8517499 1.1034594 -0.7727499 -1.0078188 8.288512 6.4854803 -2.1208172 1.4071473 1.4973963 -0.7458915 -5.1466837 -9.912637 -5.8938727 -3.5294206 3.3349829 3.5530534 -6.4697065 -2.865509 -0.13097566 8.768664 2.441937 0.32842755 -0.6601488 9.418961 -0.051136285 -0.6532612 -7.305054 3.6445992 -2.8282974 0.6828238 4.7992725	3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
14605550	6.0530753 6.528027 -1.1292284 -2.1727614 -5.269022 -5.7784476 -4.019882 -2.3508205 2.7442234 5.854103 5.37848 -4.6525316 -2.2246852 8.910182 0.23895471 0.5520602 13.97792 -1.4340194 -8.458675 4.9694386 -2.969026 -9.447745 -7.6255364 0.19217584 -6.6023664 0.28625238 -0.32461566 10.836886 0.6953999 -2.877361 1.81062 1.2110103 -0.2008842 6.7369676 9.449659 -1.3444109 -1.3336061 4.7792478 -2.219943 0.22721407 -6.539855 2.9607754 11.472183 -2.941892 -1.6337129 -3.9325361 0.48812494 -1.1836427 -3.6765878 2.5005481 7.3147526 -2.933993 3.6028483 2.5328114 2.0209072 10.226359 -1.2411638 7.0005326 -0.87755364 -0.67549664 7.38627 -6.329155 -4.1158276 11.90241 -3.6385787 -1.9113717 4.517107 4.3071294 3.008446 -1.8814374 -3.9237664 1.5946597 -6.274963 -2.0200474 3.8800497 -4.769546 -1.630014 10.090216 4.6893606 5.6911197 -3.5511792 -2.9263844 -0.68042135 8.570828 3.2377708 -6.6329412 3.4112031 -3.1938138 9.669545 -3.2720366 3.4482179 -0.9335755 -5.7949233 2.7014956 -4.9689617 3.3738415 0.914604 2.0796075 -4.9604793 -2.168165 4.0766115 -8.790809 -8.757381 0.6535313 6.874537 5.436929 -5.6863947 -6.511144 -4.245355 7.4803824 -5.938257 3.755452 5.8488827 -0.038379945 7.4382024 -6.0540543 -1.5895112 -2.402929 7.639582 5.9564543 1.2608701 1.9452404 -4.933627 -3.3935761 8.376532 -9.223221 8.708516 2.6205578 -3.573735 6.99144 0.11071479 1.5111053 -10.40168 3.4766297 12.891086 3.8203173 4.7755947 3.1799617 8.945307 6.9248395 -3.4328594 -2.05593 1.5752647 4.4125786 2.847796 -4.852419 -6.7281456 6.141112 -4.887427 -1.4682801 -3.430693 0.09063184 -6.274099 3.716529 5.0138817 -1.1279178 6.2616525 4.016716 4.912129 -4.0542955 -6.0224123 1.2993748 -4.5493903 -2.434978 -9.371864 -1.8027898 12.987121 2.5418823 -5.606821 -5.4758873 -1.7706106 4.3566446 3.279385 -1.3877633 -2.7855594 -3.5097284 0.9258843 5.5873456 -1.1539354 5.1933928 -3.4637136 3.6833925 -7.4735756 -0.34027135 4.7212286 -0.43837613 -5.2088313 0.8747232 4.6207657 1.1861143 8.483585 3.9817185 4.5071483 -4.8323784 1.4006648 1.3855532 8.62836 -0.88000536 2.1987524 3.5556126 1.696844 0.5826359 3.602755 8.984813 3.0084913 2.365307 5.22054 -1.2493513 2.9586878 5.9450417 1.6166222 0.23616923 -4.1506085 -6.8577623 4.4190574 2.4801896 -1.0814465 -4.580293 1.3336536 2.885494 4.539683 -5.3836184 -3.6969783 1.0414745 -1.2284474 -8.295268 -2.824723 0.2663415 0.6032771 4.9980206 0.12385416 0.8288331 4.461604 -1.8109152 1.1339012 4.756367 2.8558323 0.67712677 -2.8538141 -8.328754 -4.1019874 -2.4451497 -7.426674 2.2974596 -4.8923936 -4.4459586 0.24890086 4.099634 -3.9164302 -5.923518 3.9968343 2.0118644 -4.1661196 3.012101 1.3410444 8.845166 6.2330685 -4.9452105 1.4700863 -0.12657216 -7.7687216 -0.7639508 -3.1571672 -0.22327733 -5.570715 -5.5849504 3.1800575 -1.3134406 4.9838924 -2.2723303 -0.47959697 -0.10278366 -2.2549593 8.573407 6.3294477 0.018193752 -2.356206 2.0307488 -3.689085 -4.678403 -11.270806 -4.420818 -1.4291391 1.4688678 -1.1204355 -6.595367 -10.78596 -1.245388 8.345611 2.04682 4.673409 -4.39719 13.865542 3.911954 -3.0045226 -12.564676 3.2538106 -5.0821314 2.9431458 7.949368	Gibberellin A61 is a C19-gibberellin, initially identified in Triticum aestivum; it differs from gibberellin A1 in the absence of OH groups at C-2 and C-7 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
23665731	-2.2168093 6.519052 -4.462191 -4.298409 -2.0675223 -8.10145 -7.881973 2.500494 -3.7905602 5.331128 6.617599 -7.656143 1.453831 7.4737277 0.48092693 -5.263878 2.3899732 1.0455776 -8.122574 7.9187074 -5.301286 -3.1846983 -7.817586 -7.5040298 -4.8221107 0.13589332 1.068871 6.0614924 -3.2405832 -10.283199 -1.2622623 -2.706669 2.0285892 9.7256565 5.532911 6.1757836 1.2665637 0.25764647 0.20894931 3.7235527 -4.9483724 3.295896 4.9077983 4.508569 -7.6235185 0.11919148 11.352683 -6.208888 -4.535645 -2.5035923 12.784997 -0.8072144 4.9340982 4.3490133 1.121148 -0.8217266 0.9250295 -3.1628516 -4.5593195 -1.7906744 0.6658878 -6.015461 -0.7406779 8.259727 -6.1649237 4.249545 -0.017579213 1.951534 -5.1794577 3.4968662 0.8732114 5.4708 -9.26717 -4.569745 -6.125356 -1.5390109 -10.77254 3.6229305 6.844212 9.226939 -2.4411197 -6.0810847 2.399619 7.053936 -2.0307205 0.36507714 4.093629 3.6250434 12.403354 -5.539685 -9.289651 -4.217727 0.55891025 6.547144 -6.7434144 4.2866793 3.025864 -3.174114 -5.7816916 1.2913551 4.1103725 -6.300097 -8.066938 -2.7947338 2.9371717 -2.782271 -0.32782105 -2.8655374 -4.491869 9.410578 -2.092137 -4.234662 -11.324005 -5.8503666 6.258295 -3.884637 4.286574 3.3800614 4.9628596 7.196909 2.6809669 -5.620881 -7.238326 -1.1390833 9.958087 -9.544416 16.488447 6.859043 0.78625005 4.2384067 8.125546 2.8990867 -13.780816 8.508517 13.356587 0.33357692 1.7769005 -3.7730641 8.5128 7.1396127 -1.1421221 -0.19334109 1.0503194 5.5305595 14.165446 -5.961729 -4.7702217 11.436138 -7.0446377 -0.39349285 8.760618 -4.494636 -12.306321 0.7014541 -0.90559125 -5.0998216 5.53284 3.1247265 4.605673 -11.3648205 -7.3875775 0.8690469 -14.242068 -0.826898 1.6492196 -11.593731 19.478975 6.8933167 -4.1277995 -2.5728106 -1.4792986 -4.356786 13.84979 2.1985567 3.571773 -4.088738 8.342879 6.5829887 -4.0191813 2.5357533 6.320207 -0.5859948 -3.341336 -4.4359174 3.3805892 -3.7671542 -6.6391935 6.143195 -1.2476392 -0.64280355 16.535336 0.077885926 2.7514617 -5.022118 -5.01064 0.08366519 0.9677917 -0.063994594 2.0021439 -1.1630257 0.1649665 -11.892033 1.3998317 6.8984046 -0.18103012 2.447094 6.126083 -5.286217 8.7103 3.7983308 4.5416527 4.90929 7.1914177 10.045416 6.2508926 7.1959095 -5.0546007 3.434675 -1.260536 -0.55536354 6.184781 -9.590044 -6.6748667 -2.39183 -14.867747 -2.1665773 7.415279 -6.765426 -5.0253625 -2.2777 2.667608 8.254801 -0.41581684 -4.2971644 1.2903271 3.267391 -0.6141367 -1.883106 2.565724 -0.025354445 2.0193458 -9.115454 -5.516041 -2.5995626 0.26347372 -4.1247635 7.2933145 1.8790104 -5.74039 0.08400344 8.166179 9.02305 3.247992 -1.5818639 -5.519189 3.635957 8.107135 -6.2775397 1.8328038 -8.361051 -0.4256984 -5.5147443 -10.824072 -0.0605561 -5.5368643 -1.886253 0.49786982 6.8412046 7.5026207 5.292953 0.65271527 -0.3040946 6.9071946 13.036583 12.113336 -6.0749454 4.083922 0.6628602 -6.046276 -5.480664 -6.4317203 -4.7656984 -5.5231957 6.142824 5.8155146 -1.3779266 3.6592348 1.4418713 1.6405104 -1.4127423 9.3697605 -0.19038586 7.813368 -2.6749485 3.892281 -10.298694 0.6572523 5.83315 3.1204412 3.4409032	Cefamandole nafate is a cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has a role as a prodrug and an antibacterial drug. It contains an O-formylcefamandole(1-).
9831636	-4.688756 7.669197 -10.542155 1.0245312 -2.6849473 -11.40184 -7.7789607 3.0896127 -0.5359172 6.0400443 1.0163258 -9.361117 -0.9195377 22.08086 3.8590353 -0.56600887 10.910305 3.72951 -20.064089 8.166855 -11.529206 -11.036721 -5.6586123 -8.355971 -4.0308876 2.0015733 -2.4518065 16.421812 -4.1841927 -7.7810616 -1.1805903 -4.8263345 6.6020885 9.035154 10.159903 3.9693124 1.0816642 0.7066158 -8.797084 -2.3774843 -1.0332566 5.1728635 3.7165844 -8.717961 -4.2421117 -9.696694 10.494108 -0.73093885 4.880849 9.564442 8.898968 -5.8390594 9.414136 4.407275 -1.1163836 0.8542945 -6.738784 -5.260383 -8.093566 1.3995296 -1.3904699 2.0978389 -2.8960853 8.852081 -3.8158927 -0.9385443 2.5530293 11.054779 0.8126422 0.43871272 -1.4263294 5.749082 -8.481473 -3.8187516 2.890741 -8.964984 -11.608109 17.022339 14.894709 14.130098 0.95338225 -6.0606556 6.092203 7.9295025 -1.5207442 -3.7827344 8.199249 -7.52602 17.65961 -11.230144 -2.485711 -6.4422054 0.20316544 1.4494255 -6.3516645 10.187474 -1.8368465 4.1551437 -4.6577272 -3.0179443 -2.42659 -13.752462 -15.740395 -2.3305585 16.662636 4.13334 1.1171491 -10.20901 -2.8882182 9.156605 -8.594613 -8.020766 -9.344938 -6.5579796 17.622051 -10.246981 8.638845 -0.18777217 9.392999 12.408289 4.322322 -0.6295838 -13.436538 -5.0794325 18.385014 -18.982046 19.752054 6.601122 -2.8610198 13.114925 12.459802 -3.0577316 -18.554647 8.235658 22.740173 7.157071 4.471176 -1.9769417 7.0244107 17.712475 -5.0170302 -4.8339796 -2.6469743 10.587859 16.677568 -3.5668151 -3.6934347 9.766136 -15.855397 0.9466049 9.782052 -6.112639 -31.694176 3.2393937 -3.2600894 -7.2971344 16.274586 1.8180202 4.0553555 -16.457945 -6.8819633 4.360618 -15.685027 -5.949236 4.465284 -6.3727846 20.251791 12.033618 -9.225946 -10.595412 -1.273932 8.480305 11.766008 -2.752741 1.1282732 -10.374473 4.3542914 9.92092 -5.6017623 7.4394536 7.0266614 -0.21085371 -10.3208885 -7.70047 9.314962 -11.687729 -9.391591 9.0700035 3.2580838 -0.20940468 13.291575 3.1681316 2.4325604 -2.2663517 -6.9302616 1.5234039 5.3282294 -3.15813 -1.8285655 3.048122 3.8752253 -18.07559 8.035675 10.389858 3.1811118 6.066616 0.84107304 -8.395023 6.0770264 3.9932384 3.7113721 9.20755 4.337043 -0.4302087 7.623918 6.4217353 2.586262 2.1808798 -7.750815 -6.2367435 6.8956466 -21.044165 -7.977301 -3.6246576 -15.261869 -8.038605 3.8251383 -8.156236 0.5876239 -7.35389 5.0954065 9.168753 9.69265 -1.7619746 -3.5042133 -2.4389405 2.9012303 0.8811756 1.2743874 -4.8660827 0.6856386 -12.975502 -9.592771 1.679499 -0.562261 -5.9079237 5.9605174 1.3600162 -3.0219693 -2.6191766 11.751982 12.18329 0.33002806 4.901963 -6.7451997 4.7811427 11.645084 -13.946795 0.7773019 -6.2712026 -6.9001 -3.615892 -17.587364 0.4288309 -18.327045 -0.4375078 -1.158204 0.2521264 6.241177 9.001795 4.8374615 -9.420455 -1.5678446 14.547656 13.707368 -10.93644 5.2330084 7.04843 -3.8186133 -7.8791876 -22.716389 -11.484227 -10.618894 13.00133 7.675473 -13.382622 -3.4377048 -0.98090804 17.744263 2.4522552 -3.2371392 -5.2712927 20.959925 -6.261192 -0.81416845 -12.729778 6.6516 -3.7196014 -1.4534013 7.4664845	Jaspamide is a cyclodepsipeptide isolated from Jaspis splendens and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent, an apoptosis inducer, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and a member of phenols.
6506224	5.526128 4.9535265 0.72626853 -6.084816 -5.5921764 -4.30752 -7.3090224 0.5911172 -4.9560823 7.1844845 13.214444 -6.800631 5.1225066 7.1583533 3.9631557 -4.8007565 8.521716 -0.7648857 -9.270398 3.7804976 -1.004167 -7.0961328 -4.843419 -7.357359 -7.134344 1.5479522 6.064686 15.27636 -3.0926738 -8.419797 -0.55599463 0.6643017 -1.2061808 4.401411 11.711769 4.1821213 2.6706665 1.9073977 1.641394 2.0593023 -0.68139595 0.67104965 4.509797 -4.117041 -0.70560795 3.6733546 0.45107418 -2.6805758 -1.4119366 -0.5968247 7.227929 -0.94838053 -0.25036788 3.0745397 -0.14030705 2.9248977 -2.509284 4.087067 0.7438242 -2.7640007 3.988417 -2.3074431 -1.8538644 8.306522 -2.6843145 2.5622187 2.314866 2.6758528 3.3565981 -6.131833 4.888866 0.90981823 -9.245736 -2.5377507 -2.250513 -3.1767066 -6.9957337 9.040837 5.787086 5.4279146 -4.2507772 -2.3340666 -1.2106255 8.261554 1.9061447 -2.6632574 -5.2920895 -4.4993415 9.275201 -3.3626926 0.66002065 -1.1644194 3.413127 3.1749277 -1.3915169 2.2299092 0.6334079 -0.7109605 -4.9066067 0.45052493 5.239094 -7.4846 -5.481313 -1.3215137 -0.8553488 4.420777 -3.1529408 -2.841029 1.3147548 3.617808 -2.589198 3.0720363 -7.59711 -7.4636264 3.1693094 -5.3120394 -3.2613528 5.257245 4.3484774 10.445721 5.1227703 -0.1866004 4.646244 -0.7662085 5.970608 -10.6237335 8.429017 4.489811 -2.6785367 6.0048885 1.3519831 -0.6267512 -10.753577 3.9527462 7.555988 0.9986687 0.6232508 -1.3122473 13.443591 8.735121 -2.1390676 1.3725331 1.1729734 5.094768 4.450669 -14.891565 -7.7476587 6.2372246 -2.9859862 -2.383415 -5.2532845 -1.5233561 -8.179909 3.9707935 5.104091 -4.1010203 0.24299814 5.961939 9.506027 -5.7211804 -6.672951 5.5962334 -0.9060158 -4.651169 0.40569907 0.6085153 5.3166738 8.344677 -4.9655776 -0.56046677 0.6307137 8.907313 0.07928331 3.9028378 -4.883649 0.13506517 4.677739 5.2216806 -2.6410465 -0.27744156 1.1471598 -1.8064364 -9.35575 -1.2412088 1.6186936 -0.73880893 -7.772343 2.1036646 -2.681181 -0.016548209 6.367827 6.6193047 5.3039956 -3.4303849 4.8048477 4.1652117 9.187371 -3.7509022 4.6666183 3.124187 3.416848 2.2401423 1.6167134 5.411592 -1.7794588 -1.1318774 5.060423 -4.3361955 4.8456573 -0.3897846 -0.63651013 3.3284419 3.551239 -3.0999677 6.348188 -2.275954 0.7958355 -4.711655 2.1706781 1.9812698 3.2143655 3.6565948 -7.2930584 1.5312742 -4.477965 2.069381 -0.28335774 2.1828818 0.8379482 3.898517 0.04425996 3.5489476 0.62906164 -4.720304 0.62809753 -2.6072335 -1.091037 -4.176637 -5.0718412 -7.711845 -3.8596892 -0.27992904 -2.840751 -1.2198164 -2.0209894 2.5769656 -1.1906047 3.2090669 -4.2592793 1.8117371 2.9441006 2.5979276 0.3071507 0.6151694 -0.003850691 -1.5789552 6.166435 -1.9493874 -0.65251046 -4.9176793 -3.2019508 -4.2584124 -6.464382 -0.81059855 -5.0701523 3.1976125 6.3941503 1.4274824 5.071936 -1.828691 -1.9405338 -2.3531978 1.581494 7.275681 -1.3634381 2.429935 -1.2235409 4.6211762 -0.23430337 -2.7952366 -10.86923 6.208994 -1.9754659 0.025087804 1.144095 -0.64051276 -2.5341432 0.8507034 5.0415845 6.3533936 4.534274 1.4712186 3.4461846 2.6106858 -2.5099928 -6.3758426 0.79445696 1.258097 3.0801451 4.697758	All-trans-18-hydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-18-hydroxyretinoate.
10298166	-3.907426 5.192186 -0.38247514 0.25213996 -0.54398656 -18.669031 -0.265014 0.94214714 9.56686 5.4812856 1.0353963 -4.894995 -6.600114 5.872124 6.702417 -3.493528 3.951813 -7.1992297 -19.144903 11.574453 -7.365145 -14.28494 -8.31308 -5.7691555 -5.7525816 0.111785546 2.8025224 6.3724384 -1.7448326 -5.093173 0.94573885 -2.5617385 2.1518722 9.168224 11.119793 3.3416839 -3.5658736 9.239908 0.82130516 0.84916705 -7.8077774 5.4855347 1.6331534 1.5393348 -2.7591143 -1.9091194 1.4697335 2.4275672 -3.2011197 17.249048 8.00724 -1.0820075 10.829738 4.112583 10.779436 2.120469 -5.875517 7.6128254 -3.2339778 -2.8027716 5.76217 -7.3161488 -0.30096012 5.509411 -8.394737 1.7699107 5.117693 4.982715 0.42746997 -3.6850042 2.9638917 2.0562947 -8.065495 1.6121199 -1.4940188 -7.4842176 -15.163759 10.479273 4.020967 6.262248 -6.118388 -6.5286036 -2.9071407 3.646118 5.0457144 -4.2113113 2.810234 2.8989406 8.890912 -2.0847418 -0.6597642 0.4576893 -2.1689203 5.353528 -1.6175102 -3.3422964 9.307359 -0.22652686 -2.5581424 -2.1474414 4.476925 -1.6327155 -12.968087 0.01714608 7.53056 1.7169566 -3.4429693 -1.3365049 0.9384892 2.8761015 -8.964046 4.6173964 1.7810435 -2.0636346 10.774259 -6.8858147 -1.487748 6.082844 7.3956275 10.054068 8.673507 2.006643 -9.5267 -6.9594474 8.007435 -13.684383 15.344611 6.142726 -9.431785 6.912412 3.0134795 4.8426924 -10.902951 14.389089 16.606932 3.805855 4.8966646 -4.073587 14.132803 12.14182 -7.314224 -1.1482549 1.3114328 3.2862 19.866627 -8.452188 -6.609896 12.187453 -9.106846 0.87900513 7.628103 -0.5204239 -6.6209908 1.9979032 1.6229208 3.6422143 16.164171 6.2847924 14.922587 -2.993571 -14.951912 0.66546196 -8.096827 1.478635 4.8052993 -3.5284994 21.771303 5.445359 -12.85361 -1.6813629 8.4625635 9.1852865 9.008092 -0.28198618 -2.5062506 0.9851363 12.928672 13.609664 -2.516723 -1.8846235 -5.8169794 3.948342 -9.711615 0.3475209 2.1030622 -1.3048865 -0.54144657 -4.014218 4.557383 0.64461786 6.636485 4.9634156 4.1432858 6.707211 -0.09235588 2.8694885 5.2491765 0.80379343 1.5075195 1.55838 -2.4084501 -6.016235 5.7776456 12.628619 3.4247017 0.82528603 0.9096717 0.07645467 2.3162084 8.624502 0.06815155 -1.161859 -5.463137 -3.1286993 -1.6084085 6.234315 -3.3159597 -2.4391222 3.2971275 -6.224711 -3.5404968 -0.25024524 -5.20759 9.130115 -4.3952003 -8.888844 -6.8798685 6.3837075 3.2614088 4.7527084 1.4448436 6.2178535 2.262857 0.7429887 -1.253529 0.6894534 8.493232 -0.49953675 -12.610838 -5.7485323 -2.9258993 -1.9737768 -1.8286961 -0.6825011 5.0358696 -0.08802378 3.9036725 -5.554638 -4.646359 -3.7411869 3.626573 4.786235 -4.499821 4.853964 1.9455273 4.829485 2.374731 -12.445492 -2.6083305 3.117702 -4.8666286 -5.840967 1.7099433 -1.7453767 -1.5340366 -5.30268 4.8862157 5.2362638 6.867979 -0.3078822 1.7708416 -0.5595079 0.5823673 5.8126793 12.687097 7.977065 -0.9004347 -4.564528 6.827089 3.8754342 -4.2743807 -0.85089874 2.9489405 3.9483278 11.159315 -10.149012 -2.5518067 -2.2094765 10.657027 3.5690432 7.263228 -7.885544 15.859299 -2.3622673 1.5995362 -14.092284 -0.83710825 -4.648726 8.648328 5.2095556	2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose is a (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate in which the 4-deoxygluc-4-enosyluronic acid component has beta-D configuration. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-).
65037	1.784015 2.0995545 0.23715931 -6.733112 1.2516774 -3.7640438 -1.3340828 5.254831 -5.0110116 2.7086182 3.2211666 -9.0188465 1.0178967 -1.855121 -1.9335427 -4.285017 -1.6271693 2.9620984 -6.9455767 -0.25486857 -5.3664446 -3.406136 -0.47177267 -11.099835 -2.1453161 5.909637 0.7093422 7.501145 -5.3748717 -5.102297 0.29107958 -3.794796 -0.6475637 5.866871 5.39516 5.4061666 -4.455745 10.617345 -2.227297 6.8911347 -1.8677226 -6.8809233 -0.38545263 -2.1343129 -9.312797 -0.1513252 -2.1300378 2.998069 -0.081373855 5.9647956 4.9382715 2.6607928 4.0781455 5.536973 3.4946396 -5.4987545 1.9385412 -1.5487813 1.1147556 -2.7242417 -1.8086573 -9.921097 2.2869143 11.198522 4.0534167 1.2428641 -0.038362212 -0.97180337 2.563653 -1.5380971 -0.021785378 -0.9181305 -4.6560664 4.3559628 -2.0052097 -0.40880048 -0.9110017 5.116581 1.2048417 1.6397448 -5.8024273 -1.2977984 0.21891412 6.227296 2.0462873 -1.3315579 2.8617785 2.5079474 10.360959 -4.302704 1.5757421 5.5649323 4.182284 -0.86085343 0.94144446 0.3019781 0.37740076 -0.09674998 3.403746 6.0353866 3.6893606 3.9607747 -4.3256745 -1.1337316 -7.1539245 4.8238826 0.09882368 1.8209628 1.9699222 7.750269 -4.005336 3.9291244 -7.16097 -1.4375219 0.15439966 -1.2361356 -0.0062369406 3.9010563 4.601124 8.49209 8.797986 3.85173 -5.885239 -0.2083692 1.7536008 -10.724847 5.9660873 8.923892 0.42213863 3.5576544 10.238781 -5.6478453 -4.2317057 3.1854517 4.87376 -2.06482 3.0848231 3.1004305 12.588081 -1.3434957 -6.1504946 1.2579167 0.039419815 4.610762 8.4147005 -13.155585 -4.733666 7.933636 -6.3642955 1.8827461 1.6755061 -1.1031741 -6.934718 3.6070554 -3.3224304 1.7760148 5.328817 8.663027 11.555469 -0.0909502 -8.418821 1.9301655 -4.561452 -6.8163095 4.921733 0.22952372 5.5282803 7.7590523 -4.1034265 5.2420926 3.123707 7.7677274 -1.4738222 1.5004249 -2.612938 -1.6229995 11.406318 5.1703687 -11.006687 -12.066074 2.2529316 0.5999034 -4.0540495 1.9706148 7.026167 4.544181 -2.455124 1.1753386 4.325523 8.349043 2.7328491 10.893391 -2.9406126 -1.5886167 -0.8758181 0.8283219 1.0043774 5.846929 4.6014814 1.1456058 -5.988921 -0.27941003 2.9414096 4.3189836 0.3298101 -6.6683154 1.3895204 0.22495678 1.0321391 1.1769334 -3.0821981 -0.6067399 3.2595894 -7.7145457 0.9698836 -1.2610389 -6.207553 -1.6417264 7.4094014 -2.866027 -3.304245 4.671922 -5.205942 4.3740635 -15.312986 1.8344953 -4.381581 1.4732444 -5.822596 6.391315 0.21210742 1.2301768 -5.2298913 -4.300636 1.6424072 0.6146096 9.182029 0.35043034 -3.1812158 0.76136136 -1.6303927 -1.6779296 2.6858578 -1.4844264 2.8285553 1.9499655 1.9632859 -2.4853275 -4.280832 4.557693 5.39305 -1.0163358 -1.3042244 2.2851255 0.5736337 -2.5369418 5.311654 -5.3031044 -5.4133005 -3.1850545 1.3351045 -4.7087965 -1.1495113 -2.898543 4.657593 1.1538181 1.4613051 -5.61883 6.171387 -2.7223306 -4.1909485 -3.828424 2.021953 2.5090475 1.4289684 7.426826 -3.0947576 -2.2813244 4.8230953 -3.9344912 -5.8316493 -0.33082092 -1.5711261 -1.7487556 7.0580144 2.5716176 0.42396495 -0.68547827 5.5599966 4.2982817 7.9068813 2.186391 5.308282 -1.2944955 1.2826492 -7.9442205 4.430953 -0.29574934 4.0360794 4.9227815	Tuberculostearic acid is a methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10. It is a methyl-branched fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid.
9952396	-0.8638733 2.3666263 -0.24311045 -5.617457 -3.123493 -5.4991484 -1.3745224 4.338766 -7.08752 5.005759 6.7606635 -4.9207635 3.409647 0.40106612 1.7487084 -4.879507 4.356317 -0.4449758 -9.3947525 4.290115 -8.606774 -4.751364 -1.9726349 -9.319404 -5.0754175 0.28651026 4.0478606 8.601213 -3.7924662 -7.9258523 -0.77902764 -2.2975883 0.12299225 9.290855 4.568018 7.542834 2.7295542 4.679841 -0.5517362 6.281732 -2.5992324 -0.40793777 0.16140598 -3.9137123 -6.2355824 -0.43844426 6.5863075 -2.0001655 -2.854767 6.02525 8.340752 1.5934674 3.6446395 3.3742838 3.0030224 1.9975682 2.6833377 -2.0010984 -2.298857 -2.145979 0.63500625 -3.6365113 5.7614703 7.7345343 -3.112555 3.9464984 3.4850574 0.70827574 1.029546 0.26034567 -1.2948155 7.1212263 -8.757081 2.6924927 -3.0795002 -0.33720478 -5.5615077 1.3346932 4.3937683 7.8778186 -4.747985 -1.4106828 0.11304815 6.757745 2.077312 -5.1222377 2.923483 0.71216536 8.784877 0.24501678 -1.7528737 -1.8904613 0.63495815 5.032955 -0.41503137 3.8813953 1.0279481 1.1101781 -2.7461991 2.3120453 2.085083 0.31353575 -1.8470134 -3.3834453 -0.020146072 -1.1601562 -3.9083009 -0.80134183 0.9617826 7.3976054 -6.9514956 -6.984644 -10.486128 -2.4136362 0.42631206 -2.3938327 2.7964306 5.228183 0.6637527 6.941984 2.381371 0.023845978 -2.8267446 -1.8007607 4.9774175 -10.554678 9.406549 8.70174 0.8024645 4.954566 10.66693 -2.1056473 -9.355843 6.1089077 3.7897184 -1.264763 -3.0609243 -2.022234 9.637952 1.1578562 -5.6157126 -2.2285004 1.7803109 5.190543 10.47467 -13.207524 -2.5690725 5.1202703 -7.411132 1.1121429 3.9445045 -5.79525 -10.122002 5.471165 -0.7433741 -1.8963037 2.9843102 2.2125542 6.1828494 -6.2495813 -5.2624335 1.585607 -5.238634 -5.648999 2.5333304 -2.3973203 11.36247 7.902515 -5.6393795 -1.6524979 -0.6873776 5.481661 3.3129022 1.9799937 1.5062693 -6.436389 10.477463 7.4572783 -11.382074 -8.254594 8.951148 -1.8262064 -4.379391 3.4338148 4.695115 0.8977587 -6.090674 4.202503 0.88353664 3.7442422 7.725514 4.1397357 1.1867092 -4.990912 0.80662835 0.48827225 3.8624716 0.86493933 2.2225978 0.4193573 -2.506993 -5.789107 3.4929638 4.448137 -3.190472 -1.4648464 2.6414106 1.5083643 5.3778853 3.3188534 2.1857924 4.995908 3.0594673 -0.25522774 4.5024304 2.8229442 -6.6920447 3.2080808 3.3408873 0.41818604 2.3669503 -2.614814 -4.9895663 0.11764489 -11.004976 0.8748872 1.9881427 1.4244429 -3.4081476 2.612442 1.3139858 7.588545 -4.007533 -2.334126 2.3719983 1.6338494 0.121243015 -1.2976973 0.6870446 -1.0707221 1.5529532 1.607937 1.3196921 -2.5811622 0.10081244 -1.6905582 1.2910421 -0.97035646 -7.4171386 3.1885767 4.7982264 6.4525113 4.7527127 3.5825124 -4.523698 -0.60578376 5.4471927 -4.5958495 1.4120369 -1.3820595 0.4372502 -1.4035866 -5.674874 -1.8889858 -2.408435 0.5885221 3.222547 1.7080628 7.341877 0.7131275 -0.412256 -2.9809985 2.0672202 5.510581 9.490724 -5.5805664 -0.7400228 4.4164577 -0.16747923 -1.9255681 -9.716801 -3.2671905 -7.207148 5.489429 8.533435 -0.4441401 1.5328082 0.5504446 5.8263245 1.7992499 9.114976 0.37886748 8.19618 -5.589843 -1.3804445 -8.3785305 0.548604 3.9759762 3.594498 3.069055	GI254023X is a L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has a role as an apoptosis inducer, an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a L-valine derivative, an aldehyde and a member of hydroxylamines.
2720	-2.305574 3.123963 -4.829086 1.3001475 -0.35573393 -3.5186248 -4.082351 0.6221216 -0.42882758 0.07411262 4.238612 -3.86081 0.5086204 3.6615846 2.2974918 -1.0244417 1.4001248 0.3875309 -8.3999405 3.4167461 -5.2274013 -2.231605 1.1272194 -2.4101207 -0.89678186 -0.29428077 -2.4468372 1.9757886 -3.4709198 -3.063339 -3.661027 -1.4988501 4.2172775 7.3909883 -0.57145137 4.071327 -0.64481807 1.9331806 1.6460327 -1.43052 -0.5779121 -0.8133417 0.725549 -2.6362755 -2.0232382 -1.3424907 6.540004 -4.324186 -2.6757002 1.1112163 4.075118 0.99925333 5.1229787 3.7703245 -0.630754 4.3282185 -5.5118933 -1.8163242 -4.034626 -2.440014 1.2075593 0.8842973 -0.23209025 2.2712936 -4.0095253 0.96117634 1.2174652 4.477117 -1.5841895 3.5760632 2.2118397 3.2526536 -1.5041003 -3.0357883 -1.9549352 -2.551778 -3.9364557 5.2068176 9.269932 8.195084 3.9373868 -3.148353 0.80478746 3.836243 -1.4545408 -1.039517 -1.2430853 1.1469676 7.1595287 -1.6095845 -1.7702795 -4.3710012 -2.4250305 2.173053 -2.4188814 3.7692838 3.8411994 -1.6743872 -4.3634133 2.9985564 -0.71259147 -3.0394452 -5.9225283 0.8197092 4.0392294 -1.1180551 0.716909 -2.4742715 0.480811 2.974676 -4.8961453 -1.5482622 -0.97135377 -3.221375 3.2326293 0.9851959 2.386259 -0.18653208 -0.66416895 5.7645884 2.0227885 -4.276922 -7.625476 -4.180227 5.800141 -2.8962865 7.058379 -0.40129417 1.4457706 3.6771905 3.5366743 -2.984529 -4.9076486 2.9119334 6.8432093 0.827403 2.895188 -3.9545107 1.217915 4.8016467 -1.5272025 -0.69759256 0.0074926913 1.1535374 7.0950785 -1.1343163 -5.4547973 4.876598 -3.5053973 -1.223338 5.6214123 -3.3504047 -5.1636415 -0.9448234 -0.9416771 -0.69724226 4.689154 -0.73197234 -2.6706076 -3.9560556 2.697 -0.5031376 -7.2017 2.676776 3.1546102 -5.080281 7.281912 2.97055 -3.642272 -3.5259948 -0.6204716 -1.2623179 6.371825 -2.646485 3.0685732 -1.084284 3.6825414 0.22047374 -0.3368696 2.6672883 1.2549216 2.7979362 -2.7532647 -3.9445512 3.3043747 0.9558164 -5.4194083 4.340492 1.5516502 -0.82066053 7.9718475 2.17034 1.3419003 -0.8819728 -3.153383 -2.5890846 4.2656083 -1.3360951 -1.2796743 -2.1266823 0.93627524 -9.417685 4.533552 3.1817365 1.1379799 3.0253747 -0.38483077 -2.3584604 4.2530317 3.7593703 -2.858341 7.6529856 3.3246129 3.2374907 6.603642 1.4706874 -0.72505933 2.5966377 -3.5308578 0.3280672 2.519764 -10.295728 -3.612099 -2.2210393 -4.381604 -4.7101173 4.413022 -6.23408 3.6451623 -2.1279142 2.6107688 9.797875 3.0238855 0.4222702 -0.9837034 1.5788391 -0.7336776 1.9407564 0.9437942 0.7236677 1.2527667 -7.480501 -3.489377 2.371717 -4.607251 -2.3603344 6.6865215 -0.06676593 -3.8313906 -0.985977 1.0680704 4.103323 4.4844255 0.078995354 -5.1980925 0.4534948 2.142134 -2.7490232 2.4030023 -4.7470937 0.42362654 -1.4720572 -3.2884538 3.5280335 -4.5600123 -3.7630963 -0.5118727 1.7551461 2.210504 3.8422081 2.2779334 -2.3738372 0.5572809 8.178789 7.4969 -5.6615276 2.8865669 4.1513095 0.11265095 -3.103835 -6.6897407 -6.4118867 -4.618553 6.029566 6.170012 -4.392654 2.3208637 1.1013061 3.5228133 -0.6583005 4.356149 -1.3676692 4.764818 -2.6526358 2.63558 -1.3318683 1.9690272 2.9805617 1.6333274 1.027975	Chlorothiazide is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.
70698240	6.7698956 8.27634 -2.4042072 -4.3225284 -6.6788607 -8.496251 -7.645564 -1.9197906 -0.6440823 9.097554 7.192538 -9.662162 -1.19004 14.277832 3.869057 1.1815007 8.923212 -3.302223 -12.225331 8.144807 -9.889945 -9.9809885 -8.664907 -3.3483582 -12.744171 3.8756185 2.3615787 18.947163 -0.622556 -6.971993 3.0774317 0.51086694 -3.980587 8.024887 16.930134 1.6110109 -0.99208015 2.5731409 -7.1585283 2.1251364 -5.221879 -0.038591474 11.08247 -0.225851 -3.7508352 -3.376409 4.4177494 -1.7556627 -2.079197 6.9190354 8.974551 -3.9622 6.3375006 -0.68942064 3.2047212 5.4822783 1.5869722 7.1484113 -1.0133227 -2.7057967 4.951239 -11.454505 -2.48206 13.925916 -4.5200315 -2.4787464 4.343434 7.4319105 1.9912812 -7.4949236 -4.811081 6.2203774 -8.93833 -2.7650745 2.9815032 -5.6376605 -6.0045786 12.603695 4.6924458 6.661237 -3.972493 0.5263345 -0.42947313 9.994488 3.52404 -8.555846 4.072909 -6.448947 15.553815 -6.0738525 3.5948195 -3.8585658 -2.2878757 1.6260258 -2.5521188 7.106786 -1.47859 4.4950957 -6.5730643 -2.7190824 2.8246062 -9.718062 -8.135768 1.304596 7.411765 3.7428799 -10.208678 -5.0865974 -5.7052417 7.454841 -9.542279 0.18580341 1.0502803 -1.1143149 6.320714 -6.1643567 -2.17039 2.1681757 7.4586535 9.982906 6.194904 2.874112 -3.341728 -0.17155881 8.122106 -13.887836 12.991823 7.3877473 -7.2108374 4.6163783 6.584612 1.4321785 -10.757838 0.7778449 8.394599 1.4318987 4.250266 3.0852723 9.875898 6.6076894 -6.7883134 1.4989343 0.7274076 5.095272 2.6563911 -8.032886 -6.484243 5.4041677 -5.755614 -0.9525249 -4.214142 -4.186821 -10.182983 5.697916 5.9212294 -5.00651 4.098595 5.8508945 7.5853887 -4.787387 -6.459252 4.049009 -4.041242 -5.288072 -10.94706 -1.1868792 9.485007 2.8544698 -4.311979 -3.0992548 -2.6476877 8.010028 0.17344277 2.5546896 -4.1384063 -4.0225253 1.1137551 9.763835 -4.116513 -1.0117756 -2.0149493 6.0909314 -8.056102 -0.5219642 6.6221876 -0.065092474 -3.8157463 -0.73909587 3.466919 5.854886 7.876235 8.370317 4.7961426 -8.735798 4.7316256 1.8669108 7.5678096 0.02879937 4.205081 4.970717 6.4469404 2.8859494 5.8879128 7.00438 4.6104546 5.190184 4.4359474 -3.3772373 4.0165386 3.895868 2.595165 -2.3655207 -6.536068 -5.3584123 -0.14766535 4.5242586 1.7392339 -3.3991966 -0.36058336 -1.0002149 3.9898288 -7.266073 -3.4398415 0.75789094 -1.2764944 -7.1640916 -6.914957 1.9958587 -1.9076085 8.491677 1.1221384 0.91189516 5.7003627 -1.6795324 6.2597585 0.81101996 4.26115 0.1081524 -2.2334871 -10.483582 -9.966057 -0.78823984 -1.9999319 1.3087323 -3.2811162 2.0275035 -4.12564 3.7198265 -4.9574685 -5.6731973 4.1592455 1.8612113 -2.055415 4.492652 1.932316 6.308909 5.84816 -3.1421814 -0.41702133 3.9868202 -5.825376 2.5973787 -6.5571775 0.12890293 -4.169069 -1.5576439 5.342086 -1.199551 5.97516 -0.30155897 -1.1754377 -3.9111133 -6.0461364 6.3646584 8.579121 0.293093 1.3480616 1.6931742 -0.0888896 -7.274598 -10.493277 0.10313507 1.4539746 3.9212651 2.856332 -6.3443003 -13.9804735 -1.6435328 10.5557 5.476505 3.2491963 -0.25726238 13.444675 -2.4653692 -5.6657953 -13.5348835 -0.6933274 -3.2527034 0.8142921 4.6089587	(22E,24R)-ergosta-7,22-diene-3beta,6beta-diol is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid and an ergostanoid.
91666424	3.5529978 8.722149 4.3926725 -14.255983 2.289713 -9.857595 -6.0656414 9.551821 -10.8687315 6.4185295 11.233239 -15.490599 1.554083 -4.6536493 -2.8681493 -6.8221383 -2.4617953 8.459529 -17.568974 -0.14484298 -10.844265 -7.904471 -0.19100565 -22.802511 -4.472084 14.113106 2.514023 14.06795 -9.853768 -11.470773 2.928097 -9.959937 -2.4925764 10.9266 13.403178 11.320387 -9.0327635 23.41444 -5.1432986 12.934228 -3.9759586 -16.747507 -1.5765196 -3.8316932 -16.929846 0.80442315 -4.592973 7.3312783 -2.1884394 13.083771 12.4368925 7.1976633 10.940026 9.592136 8.507088 -11.9378195 4.195485 0.019137323 0.73959893 -6.3408465 -2.678479 -19.357132 4.7949257 22.13697 9.686681 1.2006991 0.35841697 -2.478159 3.9001226 -4.0445085 -0.22495553 -2.1227407 -8.494924 9.29519 -5.053913 1.3758211 -2.4166028 10.042366 2.8767269 2.79267 -13.027752 -3.553536 1.5629853 13.357941 4.697866 -2.5243294 6.9257355 5.678991 22.281675 -9.504605 4.4742713 9.193876 9.369041 -2.0261977 2.5871167 0.21729179 1.3195655 1.4118872 7.3903875 13.03864 9.54568 8.4147005 -9.601697 -2.583971 -12.994052 7.1755624 0.6519847 5.7800126 6.173079 14.770827 -9.302981 7.3773155 -14.8855505 -3.9610052 2.996913 -2.9690387 -5.032918 8.610261 11.0219755 17.505772 19.888554 7.6910086 -11.731885 -0.3051262 7.628646 -24.822721 12.828268 20.881247 6.660819e-05 11.236424 19.934113 -9.941681 -7.6897116 8.269282 12.996356 -6.2792625 6.1271825 3.6247141 24.921375 -1.2927386 -11.94515 1.5052744 2.593859 9.764422 19.678366 -26.982363 -8.353066 18.329643 -14.8425865 2.1492684 4.578985 -0.7435423 -13.776879 6.436421 -7.9509373 5.55502 10.025822 17.752089 25.925257 -2.2629995 -17.917404 3.7891111 -9.981441 -13.373231 13.702019 2.8053293 11.336026 14.486601 -7.787978 13.337623 6.113291 16.5349 -1.8911035 0.7948042 -5.464256 -0.59789497 25.094643 11.778252 -22.38731 -24.179487 1.2510524 2.2156436 -9.048974 4.329865 13.272146 7.7718463 -2.668646 0.33712396 10.412336 16.31785 4.417452 22.053692 -5.334236 -2.1231976 0.30521876 3.789384 2.400894 12.051219 9.066105 2.2201438 -9.565372 -0.55277175 6.7120314 5.7660055 4.1704054 -13.321989 0.32829788 0.24836056 1.2412927 0.576405 -5.214005 -1.2072905 8.9259 -14.75201 0.24604672 -0.3884433 -12.054013 -3.382486 14.94783 -7.508965 -6.1028147 11.194876 -8.078183 8.95011 -30.926582 4.0154505 -9.691346 1.081021 -12.485595 14.095387 0.19675758 2.7635293 -9.730431 -7.242763 3.0454078 -0.91327447 18.331312 1.0033867 -9.02895 0.39080173 -1.8644282 -5.740015 6.3695126 -4.739987 8.143376 7.256346 2.662824 -5.190732 -7.7117486 15.032113 11.894476 -0.64525586 -1.4453323 5.786007 3.1092734 -7.2364993 11.857357 -12.240887 -12.190663 -6.4877696 4.0268493 -10.397524 -2.2259176 -6.9082174 9.281247 0.7101221 2.9292533 -9.834217 15.303024 -6.779272 -7.919336 -7.2988644 -0.28269786 3.4019666 3.2260783 20.246143 -7.3270187 -6.7594056 12.599538 -6.862028 -9.589395 0.4049404 -4.2217293 -2.471129 17.760513 7.4244013 1.3287629 -1.0319355 13.12226 11.039902 14.594856 3.7176828 12.324168 -3.0880158 5.3294573 -13.700715 7.9648066 0.41218746 7.666071 8.878856	N-(11Z)-icosenoylphytosphingosine is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
6995001	0.7052147 1.9623687 2.2705457 -5.369949 -2.3720572 -6.5795975 0.01777333 2.0206854 -2.0529668 1.0776557 3.6728616 -3.5149462 -0.22712174 -2.9434428 -2.4595523 -3.196991 -2.6986928 -0.5903419 -2.6749084 1.703229 -6.721178 -4.635248 -2.9556096 -4.2349806 -1.7692959 1.7337329 3.430292 2.2450974 -1.1959982 -4.5780754 -1.0563176 -5.624875 -0.7861339 3.5225642 2.7754035 2.106726 -0.25194806 2.8167708 0.37822405 7.2422924 -2.4698095 -2.12778 -0.6621989 0.09247509 -4.39122 1.0401467 0.7838818 1.0141277 -2.3386605 3.0948672 6.174185 1.1010857 1.8251297 3.1687632 3.461841 -0.23563415 3.8682382 -0.22292927 -1.5041586 -0.21667394 0.93977714 -1.6160768 2.4917316 1.4309478 -3.3801932 2.5029757 3.5886564 0.91899556 1.4256206 -0.7640494 1.0706649 3.7690978 -4.666145 -1.5845468 -4.1486616 -0.5427016 -3.5013578 -1.7204968 -0.5001633 3.9581227 -4.0549617 -4.336975 -2.3232207 2.4318993 3.0409431 -3.2232666 -0.47847152 4.4983516 0.26738054 2.3558156 -1.2970474 1.1343127 -1.9117187 2.5484834 -2.8798566 2.238316 0.9997864 -0.3088582 -2.909324 -0.21410829 1.9144559 -0.09770766 -2.3934562 -3.1910262 -1.7662792 -2.7209182 -1.7850289 -1.6223764 -0.70561844 2.7620337 -3.2771401 -3.3832767 -3.4338439 1.8740785 2.3979807 -0.7523241 2.277616 1.1931784 2.3429358 1.8479496 3.8230038 -2.0135105 -2.7986014 -1.6742628 1.0899576 -3.761454 5.867749 6.35117 -0.013164014 0.18468788 5.509953 -0.08109486 -4.148978 2.9602787 2.1842697 -0.045475848 -0.3095001 -1.6468288 7.6370006 -1.0045474 -0.5609423 -1.9834111 0.79937434 4.7797165 5.279491 -5.0111246 1.0155207 2.7678297 -1.1584651 0.08294865 0.23704174 0.9140021 -4.302525 -0.6688591 1.0054473 -0.41442072 4.3978014 1.5041912 2.9593937 -0.82492054 -5.9125905 1.5940448 -0.9034565 -4.694355 0.7128284 -6.2514853 4.817004 1.7664748 -4.003255 1.955648 -1.193466 3.5663173 1.1360102 0.7004844 0.574529 -2.0920444 5.5026636 4.941736 -2.7687058 -7.608533 5.035132 -0.08709119 -2.6069224 2.3734946 1.6390724 -0.48239118 -3.1769717 2.1551125 2.5677738 4.416676 5.411461 6.232275 0.9923548 -1.7896184 -4.0594463 0.8095046 2.0003917 2.0289636 0.9759628 -1.2044995 -4.715147 -0.98369133 1.6267636 4.1847258 -1.275951 -0.98418814 3.760989 2.1516151 3.0260086 3.3431678 -0.035903286 -1.2978327 -0.37790865 -0.11203216 1.8953635 0.7821159 -4.758596 -1.4811436 1.6774725 1.4209993 0.9128263 2.439818 -2.625105 1.9439971 -5.521201 -0.3491739 -0.37387455 1.0382823 -4.811698 2.7238326 -0.15732986 2.5385482 -4.550079 -1.699075 3.6762452 0.09506363 3.5558567 -1.2497907 0.009315729 1.5654775 3.8715525 1.4143215 -1.042768 -1.7365011 2.5706737 -2.9425073 -1.3892536 2.206492 -3.645771 0.9227072 5.1835036 2.5303972 -0.7652099 2.7817996 -1.8990947 0.4065654 4.4264226 -3.0049293 2.7334328 -0.5556967 2.2897067 -3.0033467 0.79261136 -0.59349066 0.5037008 2.3000877 1.4222353 1.7247024 5.066214 -2.026093 -1.4164927 0.9667427 3.7908027 4.62877 4.7847834 -1.8145635 2.0254807 -0.056608245 -3.6663685 -1.7305808 -3.0033364 0.434749 -2.361383 0.32715276 4.6157045 0.15607569 0.29206693 0.38563904 1.7629989 -1.5396531 8.5888605 0.7655701 3.055366 -4.0525403 -1.7801819 -4.579272 -1.4846959 0.037363186 4.6086183 1.3939004	Ala-Asp(1-) is a peptide anion obtained by protonation of the amino group and deprotonation of the two carboxy groups of Ala-Asp. It is a conjugate base of an Ala-Asp.
54960	-2.855161 5.5286984 -2.12224 -5.4354157 0.5647267 -7.5210323 -8.421797 1.9290943 -1.5888814 2.917221 10.368194 -7.5574718 2.0016189 9.4706745 5.0381813 -4.9906077 3.2606106 -0.09397277 -13.457632 7.995654 -4.970844 -2.8032868 0.8901812 -7.5233703 -3.175531 -3.2626386 0.23779893 8.403425 -4.3645716 -4.1806345 0.8244201 -1.2792236 2.3394227 9.021388 1.371685 6.9252934 1.300173 5.000664 2.5017564 -1.0867441 -1.1261716 4.6444097 -1.0643528 -4.278676 -2.8157294 -6.5076365 7.8932304 -5.5451226 -1.3016298 6.924936 8.132939 0.44732916 5.5315676 6.0814085 1.1646208 1.0663867 -2.53976 -2.6163716 -6.448354 -2.58171 0.33186734 -1.0131651 -0.8613827 4.034871 -3.6455677 -0.26542524 1.3322833 1.7712792 1.3000772 4.8089232 0.5154635 1.7147089 -6.412629 1.1620933 -4.1331124 0.12827845 -9.91332 8.19208 7.977052 11.72375 -1.3254963 -5.8368864 -0.70849276 2.788116 -0.4133234 -1.8014694 -4.9095216 -0.9705664 10.639269 -2.030809 -4.6938257 -4.0547833 -0.40385503 5.1004486 2.2199616 1.9015932 4.8537345 -0.8599191 -3.6941648 1.4586349 -2.8006263 -4.153845 -7.4918137 -2.5324626 1.6892185 0.95747674 -0.16768123 -9.902466 1.3591945 5.443291 -7.54367 -4.610442 -7.2525616 -2.6535375 6.1216245 -2.0491862 4.8415565 4.7789674 -0.2914377 7.13322 6.05927 -3.679542 -5.328368 -3.6247556 10.822642 -7.9587646 12.842462 2.839668 -1.7628057 5.2046413 7.553459 -0.5540119 -10.229294 7.787079 7.617975 2.4776125 -1.3588344 -3.7905395 5.9983597 8.906391 -4.922193 -3.1378176 -4.397629 2.2858024 10.513822 -9.107583 -5.2290444 4.376776 -8.611869 1.7695447 9.026293 -3.6853213 -9.710413 2.9272985 -1.2301569 0.8062491 4.973395 -0.14985141 5.2203827 -8.499817 -6.0509963 -2.4864924 -7.8930297 -1.2426927 7.6760845 -6.2735133 11.653858 7.621511 -7.037041 -2.5805068 3.3268273 0.4648991 7.0661726 -0.34266904 3.9888961 -3.5486867 7.6298695 5.319448 -5.36308 -2.8597186 7.2339406 1.5690438 -2.7175562 0.3464164 5.8303027 0.7779341 -7.2105484 4.939952 -0.31488648 1.2652743 7.434238 -1.2939062 1.2682624 -2.9806685 -3.3670347 -3.698155 3.1773174 -2.1037316 0.92384475 -1.9913834 -0.3019269 -9.16337 4.366101 6.5567813 -0.7780371 3.175239 0.24184096 1.803534 8.274486 6.3321347 -4.2975554 6.387212 2.4766665 2.9624352 5.236697 4.4836426 -4.148085 4.026792 -0.5542915 -0.7874893 3.343932 -8.279314 -9.405345 0.39269787 -8.163168 -0.65495145 7.693829 -2.2103093 2.5966635 -2.0582013 0.60413814 11.801561 -1.7934225 -5.1644607 -0.9845351 4.516493 0.55987394 -0.07296267 -0.0009765271 0.7114855 2.2412739 -3.7599936 -2.0451682 -2.296541 -1.9769614 -0.8961233 6.900391 -0.91308296 -3.7676778 2.0743165 1.1030344 5.0779495 8.06587 -2.4045327 -7.10077 0.266492 3.0772312 -5.018461 2.9673798 -5.941763 -1.3910747 -4.5541954 -5.609543 4.994719 -4.2107863 -1.9295967 -3.3086226 4.5438776 1.8429797 3.8029282 2.5676613 -3.5227537 4.856797 10.332137 12.035595 -7.429956 4.1196694 3.0763206 3.5198817 -0.27547285 -10.30683 -6.687803 -6.604021 8.489452 8.282034 -3.0960364 8.412524 -1.7445574 5.0913663 -4.349608 6.370803 -1.1862468 8.342713 -5.408517 1.2285234 -5.522267 -0.7010364 2.3279989 1.5463428 6.5920715	Bensulfuron-methyl is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It derives from a bensulfuron.
91825585	9.825423 91.54554 2.2741754 2.7484226 31.206238 -126.059006 -24.596907 60.873577 74.71229 29.153994 37.99141 -74.66468 -28.897438 97.458336 28.900175 -18.267982 29.104677 -11.493131 -161.64487 70.22064 -67.639084 -61.88772 -93.828545 -33.793987 -64.71565 0.3488262 -17.56851 57.372055 -3.7403672 -59.413822 13.120527 12.313353 27.68436 40.325325 99.804886 3.8532858 11.9517565 56.082737 14.572846 -35.877834 -45.778606 29.18252 -22.161316 -27.452877 -56.98604 -4.9353156 21.2474 14.119572 8.276717 48.47049 75.75855 -23.92297 41.0457 41.38995 63.055836 -29.956743 -16.231014 -20.569822 -53.759815 -36.955517 8.539976 -26.413593 30.670282 41.120224 -43.871204 3.715724 12.791079 27.766176 17.626364 1.7740685 9.067536 16.019522 -70.545364 26.012188 -8.57783 5.6395674 -82.97147 72.997345 23.01867 37.502296 -24.181301 -49.975945 12.32035 33.171806 -10.300771 -1.4048705 70.78914 28.481016 52.088474 -58.68116 -20.080996 -26.103645 23.355024 0.023784861 -31.05077 -9.885536 51.138508 -13.445411 5.9733233 -11.612513 21.244898 14.834012 -82.45762 -1.0265014 44.11891 -7.912224 39.295143 -9.323557 15.595575 67.82298 -55.599735 -7.282283 -19.533709 -20.386564 93.72835 -26.630697 -4.126237 2.915052 85.077446 53.08352 74.882034 -8.272652 -129.2992 -11.691459 65.602005 -87.10233 134.66818 50.345215 -21.54795 75.73354 29.979906 20.095499 -84.168625 90.22029 150.30376 20.762348 49.34483 -7.1530766 89.06848 98.199875 8.981216 -25.797646 29.124502 54.23521 128.48264 -37.41986 -29.540628 119.770096 -97.46512 8.371096 86.68747 8.817087 -129.08546 -3.5480626 -23.01165 29.850506 106.94586 70.37469 86.609695 -51.15412 -48.62953 -6.0313063 -114.21928 -23.579712 29.535517 -65.4922 172.98306 42.38712 -49.734978 -20.20411 34.856106 13.522409 76.74697 -47.520214 14.973394 -18.801168 66.54687 13.2727375 32.909958 33.72132 -23.681953 1.8481421 -21.323023 -29.417696 64.80873 -28.68767 -1.5086565 -29.255354 3.8664095 -44.791298 85.601875 12.612099 10.501863 -4.2432013 -27.68573 36.234436 -6.4851723 -38.300526 -24.02662 -7.4025555 -3.340047 -47.470856 46.09919 70.43811 43.481884 32.37347 10.316364 -46.101135 44.452106 57.424633 26.402618 20.961353 -16.667492 49.166718 -7.9310412 61.53557 13.335642 41.982418 20.226143 -32.391163 -19.890232 -109.05239 -32.879448 17.49246 -47.847713 -64.442444 -29.217102 -33.358818 33.73807 -34.32981 -4.242197 47.674362 3.5716376 6.6317706 -25.50526 1.5652876 73.32007 -5.0845118 -24.99383 -27.057192 12.4370575 -47.273464 -37.044678 -9.93494 45.57652 -10.1981535 14.963901 -40.35497 -9.977835 -20.731625 46.32916 38.601547 22.358034 7.917194 8.092346 63.66344 -12.477318 -107.66608 -35.90484 -7.350243 -37.682804 -25.239473 -12.795768 19.790829 1.9248304 -26.720806 17.239843 19.132397 9.436772 1.7863996 15.244943 32.98282 34.083893 -23.193104 107.018326 35.501022 21.176725 -52.72005 2.2842994 23.416065 20.55703 -52.280273 -22.439512 6.0661693 35.8755 -70.94868 -14.588475 -48.178783 36.16285 -25.955229 17.296211 -26.139547 84.29012 -33.56344 16.433748 -56.072083 -28.379925 4.8430595 4.8940363 24.741934	5'-AUGUAGAUUA-3' is a synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A.
5281600	-5.1961875 4.916625 -3.7381053 -5.3949966 1.669508 -14.990796 -11.089417 7.158279 -1.6468441 1.8930576 13.815216 -16.58326 1.4675294 22.431307 14.245253 -1.8926599 10.176729 1.7120997 -22.14842 8.768278 -8.220127 -10.574784 1.9677559 -11.135714 6.24188 -0.98847604 -3.2349024 13.699268 -7.079844 -4.863315 -2.5359514 -1.9663712 8.898313 7.0123787 0.02606149 8.121784 1.6162001 3.0947926 3.5163965 -3.868091 -2.632619 1.7636203 -1.7084969 -13.42234 4.2067933 -2.984509 17.906017 -7.5196314 3.7611246 14.906319 12.356124 0.45275554 4.9040422 8.201552 -4.211559 3.8718581 -13.874612 -9.688862 -6.4967546 -1.7105414 -6.4104176 -5.5763206 -3.7079391 0.44779137 -0.7765719 -0.8937081 1.937463 5.247137 -3.853137 10.034656 8.527248 -2.9891405 -0.44736892 1.7197362 -5.7969327 -8.622605 -13.391038 20.936104 15.911669 14.615557 2.699597 -8.963882 1.7627642 -0.19318792 1.3210918 -1.7846692 0.43735257 -4.9192767 18.422388 -8.319828 -2.1698198 -14.871841 -2.2436554 -1.650697 4.3208933 1.3262787 2.0541618 1.1108375 -10.845016 1.2115177 -2.279147 -13.877639 -14.270851 -3.6949756 11.79918 2.5105011 -0.9331988 -7.064352 4.9494195 -3.6224012 -9.898624 -3.6023881 -3.695741 -0.5855999 15.552786 -8.465705 2.197598 -5.066375 6.4388976 14.677825 8.208683 0.58182794 -10.631747 -6.6678195 16.00716 -10.734858 7.608656 12.135169 -8.858329 2.6586776 5.225401 3.405878 -14.266343 -1.0256068 20.206188 11.880785 -5.320621 -8.645268 5.9758024 15.30726 -5.8846416 -5.648141 -2.962552 11.473704 20.638994 -10.784091 -1.9172918 0.42613423 -13.03553 -0.19203356 18.743685 -7.4663734 -27.577528 5.329439 -9.313622 4.500834 10.785786 2.3165655 -3.1928532 -15.700025 -3.073475 1.1748706 -2.981964 -6.896721 19.630663 -6.590273 20.89724 7.7650075 -3.941413 -9.758101 -1.1537019 4.5609326 12.525554 -5.0443854 3.6962202 -2.3577142 8.88227 -0.46361735 -7.2652707 8.017917 9.943416 -5.2736425 -17.738031 -6.569171 6.2451935 -3.4898648 -12.39609 7.6103334 -0.54828125 3.5017953 11.049783 -2.6998208 0.19964601 1.5249196 -15.841761 -2.693279 7.3433833 -3.7204535 -5.1039877 -4.6678133 2.9558048 -18.42164 2.8728375 4.997439 -3.127042 -0.3314702 -1.9726202 -5.162434 10.21923 3.376223 -3.8210685 14.231578 1.2327719 0.9443113 7.473686 3.1596673 -2.1071465 10.641237 -3.2039566 -8.231143 2.70462 -17.828392 -10.898407 -6.4619308 -11.593644 -2.0367227 15.429382 -7.7552137 4.423448 -11.71693 8.069395 18.750164 7.284004 -4.7621017 -9.369807 -1.6213251 -4.123248 3.1100729 0.78261226 -5.918628 1.4313439 -13.776206 -12.591937 0.019165525 3.846453 -5.234518 8.208912 -0.9569392 -6.1860685 3.5257912 3.4580553 12.940292 7.739775 1.3336369 -7.7538667 -1.5466334 6.7141848 -10.838191 2.196637 -14.933772 1.0902815 -9.826297 -11.262568 10.079261 -16.443897 -0.5052509 -1.8006107 0.90781534 2.1468372 11.429634 8.710438 -5.5690494 -1.6876491 22.294756 18.865786 -4.0088763 9.287911 10.487239 4.3734226 -2.1425426 -16.969234 -14.454256 -8.736205 13.611524 11.106248 -9.348965 5.95066 -0.28111982 15.532817 4.397158 0.077074364 1.359963 12.5733595 -4.009958 5.222988 -6.9458876 5.734856 -5.331845 3.982998 7.345077	Amentoflavone is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-8 of the chromene ring. A natural product found particularly in Ginkgo biloba and Hypericum perforatum. It has a role as a cathepsin B inhibitor, an antiviral agent, an angiogenesis inhibitor, a P450 inhibitor and a plant metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
439418	2.3173854 4.947165 1.0021114 0.40906805 -0.89013356 -6.693461 3.8485038 5.460075 2.7748654 5.4161615 2.6840127 -2.210318 -0.4055627 2.866781 0.75703406 -1.3290073 6.319529 0.27050975 -8.848571 5.1709332 -5.3934827 -5.6551704 -4.283291 -5.085804 -6.2877207 0.96736896 0.71478873 7.4060144 -3.6685753 -2.500164 -2.2592247 1.6005594 2.3729503 5.248501 5.7728734 3.2417717 2.9365277 6.07578 -1.8452319 1.2539636 -3.70749 1.8508528 -1.3115755 -3.8476999 -6.8851056 1.2048216 3.9103305 -0.83957016 -0.869138 1.3158453 5.863139 -0.603083 4.258012 2.6619089 5.6368647 0.5678238 -0.8779138 -0.473046 -3.123199 -5.2615786 2.7740865 -5.839558 4.8902593 8.107129 -0.51551723 0.22305459 1.3359873 -0.56796175 4.274517 0.8626672 1.0125601 4.04065 -8.1765995 4.798143 0.99663633 0.8128157 -5.5085883 3.627839 1.0872296 0.443509 -1.2749783 -1.9745908 -0.025887767 0.68393946 -0.6559482 -1.3837503 4.901503 3.314978 5.8381486 -1.7827634 -1.6348113 -0.040107135 3.1658163 0.5719023 -2.6142755 0.87342834 5.8082237 -1.7061963 4.2450156 1.2229061 5.437983 4.263936 -3.5445373 -1.7291753 -3.033934 -0.8276981 -0.7983625 1.8476387 3.8907964 7.7511315 -5.6471744 -1.5461458 -4.393547 -1.7440267 2.5283015 -0.065593846 -1.3404086 -0.11332838 2.2645915 3.2372062 3.9610834 1.7918159 -8.956899 -0.059701577 0.3090314 -6.0552716 7.2466044 5.724106 -1.829356 7.5812817 4.025461 0.00016227365 -6.2526984 4.6579995 7.8519783 0.059242338 5.383443 2.4535527 9.883433 3.1480222 -3.2756872 0.16680741 -0.2550203 5.1881857 8.660144 -9.538527 -2.67134 8.893097 -6.7696443 3.4140928 4.686119 -1.4789367 -8.660696 1.7757431 -2.050605 4.4636507 5.921137 7.9573693 8.586268 -2.0126224 -4.710851 1.788441 -8.078499 -2.2115953 0.03776504 -2.6361606 10.390066 3.9166324 -5.3232875 -0.6350186 5.058887 7.0668473 4.0590043 -0.58535737 -1.2975947 -3.203363 10.788793 5.1626315 0.020383395 -0.2148113 0.5057127 -2.2674496 -3.8229742 0.105418436 3.9868922 1.3701478 0.93111277 -0.77155983 0.57842976 -0.3602148 4.4505835 5.9987817 3.4024463 -1.9444845 0.27968982 5.2243943 3.9857154 -1.2877128 -2.5814793 -0.0041780695 -6.705051 -2.5744276 5.5816426 5.127674 0.98309225 0.7257117 -0.66266125 0.1685881 3.2690156 4.829945 2.377324 0.7618965 -1.0406356 -1.1644506 0.66299194 1.8867694 -3.5910745 2.7669523 7.989624 0.7707854 -3.0434911 -0.8710202 -2.3159463 4.1064715 -5.5882654 -4.766172 -3.3875844 3.5393846 0.22936666 -0.17734835 1.6638507 4.015495 -1.8775164 0.13718966 -2.3369045 -0.40748015 5.72592 -2.241644 -3.8619058 -3.0538602 1.2983978 1.4141494 0.104569554 -2.3174684 4.9619203 -0.84838736 -1.5065291 -2.1162298 -0.7273575 -1.0208654 3.62997 3.0512369 1.6309862 2.0291402 -1.1448202 1.1922021 0.6117511 -6.532634 -2.0456269 1.1522667 -0.7732178 -1.3263552 -0.8027664 -2.699816 3.41216 -2.0777247 3.697207 -2.287276 1.6462296 -2.9956048 -1.0520095 2.2687652 4.650187 -3.0636127 6.8146496 4.3340755 -4.647856 -6.359323 -1.5326471 0.05967486 -0.37942123 -2.516354 -5.7645054 -2.4775062 2.7442048 -5.596964 0.8951939 -2.749275 3.751566 0.46409923 4.5733333 -3.463048 4.421382 -3.5250392 0.13890894 -5.076813 -2.47838 4.9945774 5.9392323 3.9630055	(R)-5-diphosphomevalonic acid is the 5-diphospho derivative of (R)-mevalonic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-diphosphonatomevalonate(4-).
126843444	6.8064413 5.241564 1.1682687 -6.4589486 -6.328607 -5.160321 -6.6783047 0.6389465 -4.1966596 7.5711784 13.669873 -6.1942844 5.594884 7.3511753 4.304383 -5.6737185 8.667969 -1.6634072 -10.228239 3.5800235 -1.2364452 -8.79155 -3.8774173 -6.585227 -7.8418922 1.4850063 6.956291 15.672537 -2.781872 -9.001293 -1.5435112 0.52407575 -1.6343911 4.7336674 12.317526 3.841783 2.5781376 2.1360102 1.0879655 2.4349003 0.101743266 0.89830387 5.282365 -4.724491 -0.30009753 3.396794 0.13713028 -2.5516486 -0.3923827 -0.58737427 8.207497 -1.7606794 1.0545615 3.3761852 0.94809484 2.5567265 -2.4676352 3.0212374 0.21807888 -1.978557 4.9087243 -1.2282898 -2.4637105 7.944877 -2.9161718 1.8373828 2.5475345 2.9918473 3.897538 -7.2534266 4.725248 0.962001 -10.846835 -2.8177629 -2.8488967 -3.721205 -7.498146 7.8160233 5.677962 5.006574 -3.5406618 -2.5461824 -0.93989575 7.6361284 1.2389947 -2.3255584 -4.916232 -4.7973475 6.7893376 -2.727632 0.6558253 -0.3590644 3.2121263 3.0821671 -1.2053423 2.492637 1.7165885 0.40115967 -4.360206 -0.4213649 4.924369 -8.347997 -5.366305 -0.79828393 -0.035412148 4.601299 -2.8727825 -4.4841638 1.9618338 3.2481718 -3.3726099 3.5439494 -7.356687 -7.1061 3.8085072 -5.333356 -2.4668024 4.1908813 4.161268 9.446551 6.1505823 -1.4496566 5.3717675 -1.2591989 5.8007402 -11.690206 8.149113 3.5965447 -2.6989067 5.8055005 1.316246 -1.7377264 -10.434357 3.315123 6.52476 0.7445734 0.94216555 -1.7817868 12.040725 9.086008 -1.8750974 0.50976264 -0.2758069 4.6770554 5.3467417 -14.303846 -6.3862386 5.6740513 -3.0695043 -3.205563 -5.3476663 -0.7090624 -9.064909 3.7385383 5.8529778 -4.7506447 -0.35486495 5.678974 8.6019125 -6.027752 -6.7413874 6.2330637 0.11884445 -4.441617 0.6116173 0.82919663 4.3578014 8.875213 -5.8409195 -1.263417 0.2194241 9.972663 -0.50544816 4.299638 -3.8440607 -0.733799 4.152721 5.953348 -0.77587557 -0.16301271 1.4256222 -0.584424 -8.919553 -1.4388204 -0.059892744 -1.7716398 -9.229984 2.1972387 -1.6985567 0.42969054 5.782795 6.927763 4.2321253 -3.3938656 4.9413486 3.9407957 9.317909 -4.2387347 4.164777 3.3451488 3.0237064 2.072226 1.6491 5.215318 -2.3459055 -1.1967694 4.721999 -4.2354364 5.5916286 -0.19977304 -1.0862793 3.746227 2.828326 -3.3169823 5.783317 -2.118006 0.8672863 -4.245784 1.5406785 1.8709838 3.4486203 2.7253196 -6.877348 1.5792037 -4.4406676 1.2590913 0.6159676 1.3040572 1.0300103 3.8510137 0.58975405 4.8100204 1.3307862 -4.956769 0.8938411 -3.172334 -0.8076121 -4.8839803 -4.1137156 -8.109436 -2.5142279 0.6369939 -2.61612 -1.9497807 -1.8851439 2.7744858 -2.2836642 3.8400877 -4.3990526 1.4543244 2.1829584 2.6756358 -0.8564337 1.1133473 0.24768372 -0.13998684 5.7075763 -1.5322556 -0.5820483 -4.500978 -1.9630337 -3.8380191 -6.286914 -1.1973058 -5.339136 4.6423645 5.557939 1.6912229 4.357312 -1.9031092 -2.1173854 -3.1043348 2.0038586 6.7956357 -2.2261636 1.6457115 0.55694765 5.683084 1.0945661 -2.5065265 -10.866322 5.974595 -2.5692146 0.06731157 0.7567042 -0.3591399 -2.796752 0.85337764 5.4919944 5.859303 4.6504674 1.9430568 4.607024 1.7168798 -3.395442 -7.182527 0.37405404 1.8917171 3.317476 4.11795	(S)-all-trans-4-hydroxyretinoate is an all-trans-4-hydroxyretinoate that is the conjugate base of (S)-all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (S)-all-trans-4-hydroxyretinoic acid.
70697761	4.4712715 5.101469 -2.7474613 -2.9132373 -8.513809 -7.084471 -5.8559165 -2.9956362 6.5199137 8.355173 8.621103 -5.269156 -4.489166 15.180347 3.5618258 -1.714252 19.230024 -0.25486794 -19.002647 4.6018114 -2.430372 -20.629614 -13.024103 3.866627 -9.338654 1.8022585 -1.8341103 17.261806 1.0818789 -9.656203 4.424787 -2.9071448 -0.5283695 9.624651 16.592592 -1.0484701 -2.3803098 7.6086936 -5.9394755 -4.0621862 -6.7165136 5.755055 15.71942 -8.649859 -1.7817506 -7.57138 0.05081228 0.11692101 -2.5257933 7.0548215 9.400972 -7.0092707 8.288361 2.3019652 1.3029495 14.601418 -7.367069 9.091075 -2.295228 -0.9303559 10.736144 -8.07274 -5.7186775 18.719965 -4.6893506 -4.765621 8.516174 8.599406 4.5131307 -3.4022346 -8.255291 -0.503922 -10.017611 -1.6480888 7.6421957 -5.232347 -3.8420272 18.701298 6.694913 9.903246 -4.762242 -2.3559642 2.118495 12.47669 2.2230022 -7.2764883 6.1748257 -7.845591 17.282175 -7.0959764 5.6549177 -0.66260475 -6.8574605 -0.6024183 -6.9847827 8.219514 1.1789027 6.4385185 -4.608926 -4.27798 2.9257836 -15.305439 -12.793041 0.33041447 14.068025 9.284487 -3.55851 -11.446446 -5.466023 9.590318 -10.16544 5.9261913 4.0271583 -4.2295194 16.186535 -7.4611273 -1.7577804 -3.3065062 9.75651 12.550397 2.751123 4.343601 -7.8103027 -2.8443651 15.32651 -19.083803 15.484247 5.0598407 -5.435464 13.6950035 1.8085946 3.0755587 -15.428052 8.972539 22.576994 5.8100543 7.440328 3.3381414 12.987483 14.08956 -4.1815944 -3.1968884 -0.6759988 6.6848574 3.2048383 -6.50403 -10.459878 8.085963 -9.1476145 -6.7536182 -4.2257543 -0.12292653 -14.278202 5.6523986 3.5881515 -4.0880218 11.033155 5.2448316 8.003327 -9.32963 -7.751899 3.2310872 -7.8682513 -5.2885303 -8.197867 -0.022213154 19.783173 7.0818253 -13.108159 -7.9998317 2.611804 11.427499 3.3430865 -0.7760035 -9.034219 -4.9009814 0.9749378 9.674225 -2.6709604 6.4217 -8.828598 3.3382313 -14.845469 -0.949221 4.31179 -0.78924906 -7.283186 7.0409455 5.038341 1.1509094 8.804019 5.7261496 4.1750593 -2.7185519 6.38648 -0.1891781 14.509717 -1.7296181 2.4691896 5.2516313 2.619619 -0.91481465 4.318295 16.086979 5.059252 3.546785 8.579339 -3.936041 3.661329 5.474624 2.0214455 -1.0879008 -3.678915 -12.784141 4.565504 3.2330127 2.3167243 -1.1904562 -1.3516755 4.2935824 5.7621913 -12.044846 -4.862664 2.425295 -3.4607763 -12.380565 -1.8618982 1.2503004 3.747884 4.9489264 2.2519958 0.92655355 7.726546 -0.76782566 -0.6453418 1.488538 3.4140682 1.31956 -7.5526752 -14.433788 -5.3467894 -3.662517 -14.125869 3.1900082 -3.7541785 -5.534121 0.79301494 4.182357 -5.9727855 -10.083341 6.721438 2.8392205 -5.433919 5.21244 0.8920791 9.306221 7.298811 -5.8695183 0.9256521 -0.5071728 -11.552285 -1.6142234 -5.0416827 2.758895 -6.7985783 -7.3918877 1.8174936 -1.2596873 6.921415 -1.0313518 2.7365963 -5.7357407 -4.5330844 12.778971 10.925665 1.200185 -1.0734794 5.508742 -5.601938 -5.728251 -18.224426 -5.338371 -2.8298817 8.386658 2.6996143 -9.922742 -16.370245 0.21427867 16.672424 7.0087776 4.7761636 -5.6562557 22.37276 4.5226855 -6.199409 -19.34006 6.2205205 -6.549922 3.5562093 11.5495405	Lancifodilactone G is a triterpenoid that is a nortriterpenoid isolated from Schisandra lancifolia and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a triterpenoid, a gamma-lactone, an oxaspiro compound, a cyclic ether, a diol and an enol.
71728429	5.801491 12.767616 5.1001735 -13.256289 -1.1007193 -9.926353 -9.880284 6.2040195 -14.063031 10.827347 18.525476 -12.139442 6.7145934 -2.3147779 -0.2306321 -7.0223475 5.5209794 12.770786 -20.146238 1.2058088 -4.452052 -2.9616508 2.313131 -20.381115 -7.2234855 10.720625 2.065498 20.04238 -10.586459 -11.371434 1.5669249 -10.955948 -6.210686 8.970401 20.801748 12.453794 -4.9967017 22.032293 -1.5426831 11.680681 0.22990865 -17.499313 -3.2262127 -5.9084272 -17.781885 3.0413263 -2.6961737 6.5481405 -4.44135 11.116219 15.420324 9.62298 13.206215 10.568712 6.91771 -13.064632 -0.09411914 -0.27105677 0.118516766 -7.4005585 -1.6479859 -19.397982 -0.3389591 24.379698 8.138156 2.6451628 2.3605769 -2.2038295 10.318692 -11.218585 3.6721623 -2.6729896 -9.366176 7.512942 -4.022182 4.198631 -5.465268 15.47611 6.7155643 4.477889 -10.7846155 -0.036411103 2.8891902 17.456676 4.6200757 -0.47785455 2.4775116 3.9565942 23.218363 -15.523873 5.3247733 8.34048 14.13324 -3.8823423 -1.8470875 -2.4343271 2.1976845 0.7521105 8.1711855 9.990656 9.386389 5.303067 -10.436941 -2.3693724 -17.21301 10.185866 1.2667401 1.1971488 7.9922028 15.922811 -8.694173 5.6181664 -19.45519 -6.8392196 -0.47316545 2.876017 -11.173763 11.630712 12.724855 17.231781 25.062809 3.46124 -0.88393325 -0.23415135 13.606675 -34.031876 16.577496 24.964798 -3.5950418 18.211348 20.78817 -13.992716 -8.462525 7.752731 16.281055 -6.456932 6.651765 3.549902 24.456827 5.9645996 -10.377044 1.1184267 3.0049202 8.3384 19.411474 -30.550537 -8.172869 20.317516 -16.80089 0.3922777 1.5752655 -1.307518 -17.18031 4.8863454 -6.9366236 5.4241123 6.1043344 18.881014 29.880974 -5.2695003 -22.132772 7.8196225 -6.660173 -12.472363 16.467474 1.9425589 8.835498 19.21638 -9.456312 13.955773 6.0200863 15.431682 -2.4818447 5.288807 -3.222969 1.858423 25.186258 8.205117 -19.17865 -17.058552 1.4273386 3.910448 -9.050456 2.0505998 13.877217 6.800559 -5.3908815 -0.23808122 9.488392 14.720105 3.2527199 24.356153 -0.90250605 -2.2656326 2.9460745 6.202695 9.040375 11.288241 10.539318 5.2825103 -6.975032 1.3311589 6.0556846 3.6350038 5.9971876 -11.649738 1.5244153 -4.311373 2.8794048 -0.46203038 -9.384759 2.1230872 12.191402 -18.774534 3.6209877 -4.664005 -4.512038 -9.487018 16.52273 -7.560585 -7.401263 17.087675 -12.013744 9.828476 -34.086052 8.269442 -13.28085 -0.53456277 -10.912165 11.481939 7.653841 4.243483 -6.035981 -11.545789 4.5233274 1.6873318 22.638237 -3.2025495 -13.696403 -6.222663 -3.8154507 -3.5272534 5.4856057 -4.945972 2.8075533 8.108903 -0.1875473 -1.5028834 -7.921394 21.252659 14.928129 0.14838743 -2.8263588 2.0984697 7.278302 -9.175561 16.373615 -10.807087 -14.628978 -8.933834 6.6643786 -10.849422 -3.868164 -8.220185 9.082019 1.81438 6.6155987 -9.154392 15.862388 -6.443882 -10.009934 -5.869673 1.0974414 5.086696 -0.080172345 25.857578 -5.1378884 -3.5590043 15.468306 -8.609038 -12.222153 6.3483977 -7.256014 -0.3478145 16.066996 13.1665325 3.5608635 -8.998927 13.360857 13.370839 12.859704 4.2928295 12.123154 -2.0070696 9.377965 -8.450969 7.9729342 0.50850827 4.0044055 7.016437	2-oleoyl-3-arachidonoyl-sn-glycerol is a 2,3-diacyl-sn-glycerol where oleoyl and arachidonoyl form the 2- and 3-acyl groups respectively. It is a 1-arachidonoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-arachidonoyl-2-oleoyl-sn-glycerol.
10037021	-0.5296239 2.0793269 -0.50010145 -4.6989985 -1.093326 -6.7563167 0.40582934 1.9894863 -2.5928404 0.43234408 2.3317184 -6.125614 0.055280406 -1.0229746 -1.9951091 -2.16626 -1.5525584 -1.506376 -5.6146364 3.4870787 -5.9985633 -3.6504657 -2.954172 -4.6716876 -2.578403 1.1925682 2.3801131 2.6152494 -2.2500286 -4.1786885 0.70742345 -2.6297898 -0.38248837 4.2024775 3.1931853 2.599135 -1.0084702 2.9059103 -1.0049222 5.802014 -1.119522 -0.9469956 -2.3436558 -0.5068182 -6.511346 -0.39912444 -0.28521118 2.2108624 -1.6243978 4.071361 3.440026 1.8327384 -0.47773653 2.7744002 2.7730916 -0.13453169 2.5094595 1.2431893 -0.64297646 -2.5631955 -0.7769984 -3.7627962 5.75226 4.9728713 -4.43109 3.1169975 3.6404796 2.9053366 -0.409059 0.36724877 0.37112534 4.6461706 -6.0960426 -1.060455 -2.782478 -0.50796163 -3.0875573 -0.3424042 0.7024077 4.7845783 -4.4770875 -1.0417873 -2.3077586 4.4467773 3.4685304 -3.282807 0.12071374 2.9576197 3.5877218 0.6631535 -1.6034138 0.53767097 -1.7150855 2.7977805 -1.1885546 2.4113042 0.21065645 -0.008270845 -2.9071887 2.2225924 2.6361797 1.8658491 -1.7909242 -1.9861584 -0.3621467 -2.8381064 -1.593011 1.6318547 -1.3447664 3.0469532 -1.8875897 -3.5884428 -4.748132 0.841594 -0.1438231 -1.4157069 2.315235 3.521359 1.6931894 4.050864 1.5416383 0.3049896 -3.3989623 0.6520653 0.9808069 -4.369062 6.343423 6.1277075 -0.13654815 0.32486242 7.3993325 -0.050102934 -4.6325426 4.3011737 3.8385055 -1.8623445 -1.9514308 -0.16612688 8.353258 -0.47357947 -2.266315 -1.3297856 0.9587109 3.7025506 6.127012 -7.278902 -2.2782593 3.592825 -4.2305703 0.2608591 0.17442141 -0.8246287 -4.5432897 3.2313235 0.08018844 -0.6597593 3.7718482 2.9957836 3.8586273 -1.8192466 -4.0604434 0.0020704009 -2.118603 -4.4409194 0.82689124 -4.179382 6.7057157 2.2903974 -1.8368733 -0.69873005 -1.9847982 3.8970926 1.3097442 0.59551656 -1.5368412 -2.5345073 8.483157 6.2107882 -6.8916903 -8.7032795 4.1641498 -1.8542349 -2.399807 2.0269792 4.9736857 2.355081 -2.0332456 0.8022101 2.9666023 4.273608 5.2495666 4.9686155 1.4072559 -4.164801 -1.5841696 0.72208095 2.4564857 2.4709637 1.6860648 -0.7708205 -3.075509 -1.5757016 1.9817911 3.500774 -0.8150652 -1.7584313 3.5011485 1.1141018 2.962467 2.3690152 1.7109077 -0.69628537 -0.73284477 -0.100024775 1.7161868 2.6343162 -4.070191 -0.098835275 2.8802006 0.09975076 -0.6119736 2.2107804 -2.8105981 2.2960794 -7.819356 0.035758406 -3.7269738 2.3084526 -4.7498226 4.4428287 0.3476917 2.6301618 -5.2552323 -2.339625 3.1896527 0.88060486 2.9069438 -0.32711744 -1.5736983 -0.3954494 1.5123265 1.4297 0.537549 -1.0126681 1.9314209 -2.091746 -1.7814941 -1.4013822 -3.6863463 1.1176906 4.59109 3.0804741 -0.66375065 3.4269848 -2.604197 0.38848478 3.7863965 -3.2213778 1.7886919 1.54965 0.20851426 -3.6260307 -0.8150631 -0.5040381 1.9971887 1.3199605 4.2053556 2.524096 4.1547866 -2.415838 -1.4004583 -0.9705137 1.7033359 2.381801 4.594822 -1.0836562 0.039221834 1.0238763 -2.305042 -1.746233 -4.1726003 0.5099336 -1.5289001 1.8239839 5.532161 -1.0902961 0.012568504 1.1960951 2.601288 -0.96349883 7.719573 -1.6509234 3.8200593 -4.2149663 -3.2096698 -5.6245513 -0.91677606 0.65298265 3.3496485 2.4343019	Leu-Cys is a dipeptide composed of L-leucine and L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.
796857	0.2969358 2.5490975 -0.75394326 -2.9094472 0.078895286 -5.080615 -3.616147 1.7247055 -3.4459214 2.48961 6.068533 -3.9400606 3.0523105 2.9577703 2.757768 -1.8230274 1.7393372 0.2554903 -5.46481 2.3656313 -1.663614 -2.693184 0.111800686 -4.773147 -0.4142376 -0.91999125 2.0207012 5.7250085 -2.108956 -2.7268944 -0.69953054 -1.2847304 1.1322964 1.5682535 1.9117489 2.633812 2.408335 1.240251 1.0206202 0.6067397 -0.055743784 1.6074504 0.8544058 -2.855607 -0.52006567 -0.32834843 3.2631414 -1.5664886 -0.75391346 1.6158442 4.2374277 0.79783744 0.123052694 1.7212992 -1.0810736 -0.14540239 -2.9351342 -1.5652215 -0.4241189 -0.4256575 -0.7941419 0.41669127 -0.117316686 1.1911035 -1.3751286 1.7865613 0.24808797 -0.19237718 0.19128682 -0.3486371 2.2064483 1.0017656 -2.2715168 0.78695863 -1.8175871 -2.049385 -4.584463 3.751449 4.0616045 3.797983 0.29219452 -2.0566497 -0.20191549 0.6521379 0.02858238 -1.4701061 -1.4052676 -2.0391078 3.803762 -1.5714142 -0.464298 -3.1115615 0.9656755 1.2289455 -0.15351957 -0.57547903 1.1654719 -0.78471386 -4.5099554 -0.16808437 0.65551925 -2.3865063 -2.9907804 -1.3839983 1.1118397 1.5922744 -0.5862159 -2.867293 1.668628 0.053598158 -1.5787789 -1.8455081 -3.6060727 -2.5439732 3.1748528 -1.9862713 1.4963359 2.3605537 0.6355792 3.9593394 1.3932505 -0.85844964 -0.2461954 -1.4568303 4.274707 -4.401299 2.5472255 4.1687136 -0.86326385 1.2696459 1.8814292 -0.0331614 -5.031084 0.21188995 2.9437006 1.5579854 -1.0323684 -2.8816736 3.1780362 3.6068366 -0.1411554 0.62795854 -0.25519848 2.279501 5.0867047 -6.2639794 -1.6291944 1.4356939 -2.8566024 0.06446059 2.9097722 -2.3610303 -6.1206336 1.7156322 -0.11621669 -0.19512747 0.5211932 0.5954817 1.8891827 -4.2337694 -2.0315444 0.5487015 0.24461275 -2.2237236 4.0034504 -0.44723088 4.372969 3.7699122 -2.6132715 -2.1381695 -0.08025329 2.7475462 2.625472 0.89398736 0.3534835 -1.1727386 3.6683683 0.34843877 -3.0206728 0.12782933 3.5668504 -1.3707961 -5.173808 -1.012101 1.3581097 -0.13159472 -4.761509 0.28474253 -1.8069522 0.19747102 4.1879063 0.36204672 1.2480375 -0.77239305 -1.1499506 0.76295507 4.763679 -0.46198002 0.78374296 0.29788348 0.43622068 -3.8877656 0.8547285 1.7421181 -0.18672778 -0.86637497 0.90643835 -1.9199456 4.3077354 0.562542 -0.7335428 3.3798392 2.3206997 -0.9627292 2.947258 0.43836993 -0.7716361 -0.36373055 -0.12507139 -1.6508198 0.88535 -1.2735702 -5.1556625 -0.5974059 -3.2940218 2.063938 2.0108767 0.09046671 -0.31182384 -0.27597493 1.7711387 5.160549 0.520794 -1.914994 -1.6851327 -0.5796923 -2.1015751 -0.7718922 -1.3505422 -2.215155 -0.27133858 -0.8530772 -0.45857412 -0.47715616 -0.05344686 -0.33424458 -0.0620912 0.4833395 -2.4860523 2.002546 0.91334546 3.3042948 0.49781707 0.33583623 -1.8323908 -1.1925488 2.5002604 -1.4119989 -0.5560442 -3.4574654 -0.12388907 -3.0767882 -3.9363723 0.55099696 -3.955739 0.996354 1.0344826 0.81745803 1.0208344 1.0857846 0.30005682 -1.6683406 0.4405901 4.472034 1.9561626 -1.038105 1.4303799 4.080056 1.2632698 0.24171999 -5.1806526 -0.9880915 -1.6966777 3.2723906 1.4072427 -1.2978203 2.5040503 -0.057001427 2.6718173 1.8962712 1.0880865 0.9351868 2.1962807 -0.5245101 0.27660745 -2.6543882 1.5839273 -0.39541674 1.3988905 2.254466	P-hydroxyphenylbut-3-ene-2-one is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is a member of phenols and an enone.
5742673	-1.5484343 4.6515484 -7.8936234 -2.581727 -3.0623667 -8.920717 -5.778709 -0.47847158 -0.63952166 5.897903 1.4477422 -6.810343 1.6768346 3.6625848 -0.7780796 -2.7284677 3.439141 -0.60236394 -8.951231 6.958583 -0.5131942 -5.668972 -6.362187 -6.7682447 -4.468697 -1.5936506 0.76840043 6.294137 -4.81207 -7.73526 0.46607468 -0.31089187 1.9557048 9.081735 4.4042706 4.898549 -3.2029455 0.5860795 0.6850778 2.5968366 -2.6219747 7.821425 0.5077078 2.6693575 -4.5519133 -3.8323784 7.463105 -5.670221 -3.0126498 -0.07188246 8.880097 0.28457624 5.6833553 5.1088567 4.249239 0.582654 -0.93390644 -2.3505516 -2.0894594 -4.4302077 2.0292456 -7.9564767 0.6876793 8.725606 -7.9955854 4.262209 3.6550124 3.1427016 -2.0785356 5.083074 3.1499295 6.4274406 -12.99359 -4.867503 -5.7550035 -4.700001 -14.664284 4.015802 7.5761714 9.374797 -4.0330915 -7.232263 -0.74196714 7.0744967 1.038171 0.93809205 3.242871 5.327271 13.522855 -4.399 -9.780694 -2.333698 -0.97241503 9.348458 -6.048455 2.9870338 6.2732873 -3.551389 -1.0246644 0.7672708 6.2768507 -8.539088 -9.819648 -3.7559395 4.2932487 -3.4240594 -0.85872364 -4.4486866 -3.1934679 9.101603 -1.6736103 -2.0580943 -12.779646 -3.5412676 5.707748 -2.7061505 5.288478 3.6309342 1.7613336 6.7209907 3.6735656 -7.0066004 -3.733594 -0.51009834 7.9772844 -8.323536 16.777464 6.3081145 0.5707828 9.08349 7.274439 3.3760612 -11.998462 11.07243 12.094773 -2.443075 0.8071764 0.597098 10.044049 6.8399243 -4.468807 -1.5806235 -2.825457 2.4807122 12.468046 -9.349659 -4.4929543 11.119971 -9.7831745 0.7266106 5.11539 -1.9691094 -7.8982058 1.8982112 1.701952 -2.2876322 9.159923 5.323967 7.1624174 -9.69439 -9.599545 -1.1497015 -12.96279 -1.5851026 1.459732 -9.179924 18.945147 7.9201527 -4.8615637 -3.0659158 0.9964445 0.14842778 12.610142 2.9506109 -0.3952496 -4.040079 9.488163 10.854346 -3.133523 -0.29503864 3.0513546 -0.46954376 -3.1069005 -5.540957 3.1681676 -3.0895927 -3.9748533 4.3643727 1.0256402 -1.44387 14.194652 -0.17718568 6.049763 -1.7045045 -3.9167006 -1.267122 3.0944753 0.22962826 1.0868629 -1.9811249 -3.4914966 -10.064987 2.3757396 8.305749 0.08066662 0.89928186 4.4960437 -3.0187917 6.999428 2.7983677 4.4090242 1.7680022 5.7557163 5.53622 4.6855803 9.22107 -4.6428947 1.9720565 1.5101805 -0.54888517 4.276103 -5.9119797 -5.975013 -0.096149564 -12.921994 -1.01724 4.6335993 -2.1007555 -5.468789 -0.44905713 3.646353 5.7924466 -2.6618485 -4.233558 -0.44057885 4.3701515 -0.08088098 -2.2730365 -0.8030564 -0.8857225 3.302957 -5.9543443 -1.7870756 -1.8470465 -0.3377259 -4.2362704 5.8254094 -0.08669968 -1.3901641 0.9109973 6.7151814 5.9721417 -0.77644676 -0.06915464 -4.107525 4.884611 4.2127337 -4.8917217 3.031508 -5.4855733 -1.7689861 -6.9840183 -7.9450126 -1.5008605 -3.2513793 -1.7722076 -0.6655828 8.604154 3.7535446 3.1735933 -2.6650705 0.91132575 5.528499 8.517532 6.9501443 -5.765429 -0.010652646 -0.7932884 -4.701559 -0.5029118 -7.208071 -1.4283761 -2.5074325 2.7536035 3.8496416 -3.9219925 5.1042824 2.2717526 0.7302836 -1.595042 7.7111373 -4.6334085 6.7608714 -2.275793 1.9051238 -12.284099 0.138145 4.985863 2.5635881 4.5194387	Cefotaxime is a cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups. It has a role as a drug allergen and an antibacterial drug. It is a member of 1,3-thiazoles, an oxime O-ether and a cephalosporin. It is a conjugate acid of a cefotaxime(1-).
70680286	-4.956355 8.111126 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861226 -11.610264 6.0927653 6.210119 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366787 -15.0478115 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.166449 4.099534 11.65404 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342877 -13.337428 6.024906 -2.0362947 1.4981009 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.35718 9.783367 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670476 -9.2943125 2.6850896 6.6582565 -8.997618 0.89066756 6.9024305 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957155 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293354 -9.887864 -8.037347 4.248757 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.31229553 6.442786 -2.96637 -5.6519456 11.8098545 3.638749 -0.53201485 -4.781621 12.958442 -0.95787597 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.6159363 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028873 12.826271 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257682 0.54571223 7.1940475 -17.730225 22.747011 26.900908 5.0258827 5.823395 -4.662908 22.806747 17.912111 -10.264706 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.3372407 -13.343934 6.0942955 1.1107395 6.141402 24.185482 13.328827 26.627548 -5.800734 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675986 0.27128237 10.221562 14.771435 11.504003 -2.3691032 -4.4036617 -0.15077181 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359285 -12.779517 1.0429623 1.3834078 -4.3403487 3.0244102 -10.050365 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790236 3.1550963 3.2426007 0.31477743 -2.7119968 6.910839 17.615334 6.106352 -1.4076209 -1.6065607 0.8984368 -0.24386126 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291823 6.8063073 -7.090293 -2.4803095 0.62697023 -2.4734058 13.039025 -5.89617 -11.714987 -12.208286 5.221115 4.565081 7.5411854 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754895 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601089 2.405508 -8.785032 -4.2295365 -2.2563262 5.117706 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.868662 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350575 -2.4357896 3.9907255 0.6903733 13.142957 -12.096896 -7.104081 -4.105922 15.906132 4.4780316 8.678224 -8.684417 22.774786 -2.5706868 5.48164 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide comprising N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
72193800	8.996044 23.075483 6.0329347 -13.752014 9.731013 -28.411755 -5.525009 21.182257 -0.70402807 16.29166 21.152843 -22.258184 1.4798009 4.843921 4.1333013 -12.054069 5.390902 6.430789 -41.44236 12.722529 -23.869886 -19.93177 -17.755842 -31.007376 -18.668694 16.13545 4.899688 26.800152 -13.647903 -18.187477 1.4977437 -4.2804136 3.0533555 21.17131 26.82768 13.8898945 -1.9821825 33.71939 -2.0497355 10.40908 -13.73194 -10.313056 -6.1759233 -9.597974 -28.64594 -0.3337105 3.4441698 3.3655593 -2.8619745 15.970692 27.08068 3.8764257 17.58975 16.678885 22.27843 -14.237531 3.385879 -1.8735303 -6.1249223 -16.296675 1.7670966 -22.976723 11.349141 30.170895 3.0477493 -0.33068508 3.3270354 0.60773766 8.823954 -0.023425885 0.34276918 3.5464716 -24.824715 16.380724 -2.6785188 3.8977141 -18.13228 15.923697 7.175425 7.4635377 -16.050983 -10.492295 0.34482104 17.263783 4.012322 -2.6797779 14.828571 8.496431 28.80082 -17.597836 -0.9513839 6.149242 14.680117 1.5707253 -5.156571 -3.4922025 15.2411785 -3.325837 12.026536 13.043217 16.251345 14.651481 -16.772894 -1.5672331 -10.506842 4.909294 4.6914167 2.1748402 12.196573 31.227615 -22.185474 4.054556 -20.587719 -5.3780003 15.237991 -4.4953933 -5.4997516 6.863439 20.063046 24.540083 30.320728 3.2560942 -31.485212 -0.8257802 15.740007 -37.980484 34.819847 25.770157 -2.8203187 27.04067 25.012094 -8.736652 -21.22842 23.286787 33.335495 -3.3838804 14.2476425 3.3977866 39.847088 15.292668 -8.816296 -3.1949127 5.7538466 21.065619 38.076286 -38.860905 -13.681896 38.192394 -32.593765 4.626609 19.36114 -0.328103 -29.134357 7.576978 -14.423169 10.148925 24.316711 31.54189 39.359554 -12.372741 -23.491425 4.011215 -28.071333 -17.333887 17.878931 -8.160569 34.67625 23.148977 -19.334526 5.6863546 10.690881 21.067488 9.750657 -5.2619057 -1.4848447 -6.928072 38.227287 13.080209 -16.451044 -17.637505 2.523843 -1.0604324 -11.260074 -0.8748938 23.282698 7.1578517 -4.1028514 -4.5577226 8.394919 8.428597 17.23985 24.561766 -0.28686213 -5.461862 -4.8657994 10.433886 3.6230006 3.5810592 4.3942695 0.45819044 -15.099782 -11.011215 15.843826 18.446173 4.521302 -7.1481905 3.45323 -4.1712465 11.518907 12.033324 -1.3135554 4.0810246 7.7988753 -7.684121 1.9981761 9.747777 -13.461972 6.342915 21.41907 -5.997028 -7.701099 -1.5381068 -14.047 12.931964 -36.10102 -6.5717707 -11.798854 0.79489315 -5.3437004 7.493537 -1.1177478 14.501474 -13.048837 -9.596792 -1.2550588 1.9834648 29.45309 -3.5864635 -8.270391 -3.5385404 3.8632433 -4.6073475 2.4590352 -7.9485025 14.504929 3.6129282 4.4310627 -12.218351 -8.264431 8.560859 20.0702 5.8782964 3.77783 3.6060896 -1.1148696 4.4351788 10.919979 -29.395649 -13.757352 -8.140672 -2.2895272 -15.188835 -5.8350916 -7.449507 12.021919 -4.2789173 10.43851 -5.6531873 17.028223 -9.510728 -6.898731 0.44823205 13.58118 0.20602047 19.796112 18.89437 -8.442371 -17.142408 9.064329 -3.463675 -4.76641 -7.2759337 -12.085014 -2.4648416 20.673203 -4.324375 2.039578 -6.7795076 15.672281 2.3769011 21.793665 -1.5097764 19.635103 -4.6073503 6.6528816 -23.616356 5.1828876 7.5626965 10.965235 12.615166	Trans-octacos-2-enoyl-CoA is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-octacos-2-enoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-octacosenoyl-CoA(4-).
86289101	1.7816361 3.3739452 -0.38836133 -6.395991 -0.21328491 -8.379063 -3.012621 3.3243368 -4.247956 3.5977507 4.690976 -7.8018146 0.68560946 -3.558412 -2.1973972 -5.7381268 -3.4965048 -1.6698121 -5.293303 1.1861995 -6.2556624 -3.84132 -4.7706866 -4.89757 -2.2399483 3.0830655 1.9177189 3.1335561 -2.4000843 -6.071867 -0.7538899 -4.1442623 -1.161081 4.4163156 4.6902103 0.44317892 -2.892828 3.382213 0.88567895 7.2597528 -4.3095546 -3.1231437 -1.362039 -0.44528604 -6.4551635 -0.011140838 -0.8610251 0.6583945 -3.916039 4.042681 5.9253 0.22125225 1.7335335 3.2210255 4.35736 -0.45171782 2.7466035 -0.80427456 -3.8499777 -1.3669567 1.5456079 -2.6696765 3.4582558 2.4872837 -2.887988 4.504952 3.901641 2.0792186 -0.10593153 -0.40915337 2.5086336 3.7784681 -7.47894 -1.170351 -5.0970006 -0.88472986 -2.5515141 -1.3987182 -0.6980435 5.9657226 -5.3520637 -3.8668208 -5.134964 4.5353622 2.2094476 -3.81864 0.16262975 4.528174 2.3324065 2.4552393 -1.7744598 1.3164995 -2.7529752 1.5457239 -3.046299 1.4226336 0.14753678 -1.6667705 -2.3253736 1.6019424 3.5601869 0.7504135 -4.2751746 -2.1374378 -1.1621815 -2.425168 0.5491963 -1.8779982 -0.8960765 3.290714 -3.6480985 -1.8050364 -3.128048 2.3033714 4.72085 -2.2311714 4.6572723 0.8026418 2.8044076 4.3466535 5.34505 -1.9821898 -2.6562388 0.23246522 -0.4025152 -5.391689 7.161154 7.7706127 0.8760712 0.27402893 8.288751 -0.9085763 -2.786072 4.3526115 2.8862278 -1.0124825 -0.12191121 -0.03434518 9.156996 -1.6969727 -0.6774168 -2.681557 2.0382154 3.7908275 5.46776 -5.6607623 -0.22329481 4.6046796 -3.955574 0.12917382 0.81987876 1.3176557 -3.5210366 -0.77670425 0.7140455 -0.39816737 5.889401 2.6626358 4.1138597 -0.6472774 -6.3075666 0.62516856 -0.81976026 -5.997873 2.7870696 -5.8731346 6.2367816 3.3353393 -3.9376147 0.5209377 -2.001246 3.994408 0.21746597 1.6309648 0.59792185 -4.0272493 5.428942 5.30684 -5.336505 -11.169981 5.0485024 -0.24693404 -3.028425 0.73324955 3.0559113 0.1527184 -2.6107652 0.7240015 4.4025893 5.732727 7.5655875 7.5799685 -0.5630114 -0.790887 -5.415493 0.85913163 2.399584 2.3464787 1.8885295 -1.4068744 -4.8895097 -2.4287372 1.9927216 5.5324583 -1.4365052 -2.742945 4.0900335 3.928769 3.7875836 4.404512 -1.7360913 -0.13049501 -0.3085048 -1.5196927 1.9705373 1.5893261 -4.378282 -0.64693415 2.4587476 0.87395746 0.64696985 -1.076576 -3.939997 2.230597 -7.7100105 -0.08050295 -1.9307935 -1.861334 -5.957454 3.9675746 -2.0010571 1.8803724 -6.3811545 -1.4649026 4.114231 1.9519589 6.0827684 -1.9063693 1.3136922 1.1293479 3.5118103 2.4426396 -1.3459393 -1.006831 1.0900244 -3.0218067 0.11624925 1.0145427 -1.920561 1.9102348 5.324929 0.9969982 -1.3287027 5.975888 -0.6741905 2.8202608 3.707969 -4.894099 1.6917598 -0.9265443 2.7715156 -3.3085878 0.5309319 -0.686177 2.9926167 2.4824774 0.73765737 3.9904811 4.941885 -1.3194357 -3.6831932 0.63628435 4.427754 3.0436537 3.7979076 -0.69292134 3.3294265 0.18145344 -1.5698335 -1.005757 -1.3888649 -2.8260908 -2.3661785 -1.1301252 6.126072 -0.76768744 0.6838473 -0.8298818 1.1900413 -2.1168673 9.1508 -0.06912866 3.1681564 -3.6291473 -1.8509401 -5.9206295 -1.270889 0.808509 4.8130593 2.4968681	D-octopine(1-) is an D-alpha-amino acid anion arising from deprotonation of the carboxy groups and protonation of the guanidino group of D-octopine. It is a conjugate base of a D-octopine and a D-octopine dizwitterion.
132472335	6.7405186 12.787429 1.6937814 -7.0565524 -4.7067204 -8.085079 -8.895456 2.1769753 -12.482678 9.240572 14.843187 -6.6231375 5.817482 5.353155 3.4899971 -5.4329 7.2136235 5.720247 -16.412254 5.758022 -3.6517992 -5.1226344 -1.4239094 -9.104647 -8.832398 5.7885737 7.291912 14.037579 -5.8602476 -7.9291334 -1.3138165 -6.1940413 -5.7981315 5.344636 17.141848 8.616103 1.6400039 5.7074003 -0.50951684 5.5247154 2.6455393 -7.4153914 -0.79170907 0.6743399 -8.196998 5.1325912 -0.3237302 1.1165534 -4.1484847 1.7961538 9.59125 7.072401 6.662912 6.179941 0.9942386 -4.209332 -3.0690129 2.154746 1.453155 -6.0428514 1.6224041 -8.736955 -1.6621493 9.7875805 2.4628208 0.41187578 4.792276 -0.1672816 5.5921416 -12.150942 8.189591 -0.30042225 -6.844658 -0.6299655 -2.4027724 4.1147685 -6.7322865 8.527117 4.327966 4.3748174 -3.9814353 1.4164579 3.2462728 11.560818 1.9663535 -2.6234875 -4.3693767 -2.0180418 10.598784 -6.661365 3.8567297 2.013626 8.151847 -2.8872578 -3.0866187 3.2245076 -2.0822463 1.2203611 -2.0727005 2.527733 5.92031 -1.2602345 -7.00068 -3.4251416 -5.8124886 6.0929275 -3.9414725 2.6435192 4.550801 5.6778946 -6.280068 -2.182797 -13.384214 -6.709134 -1.0836245 1.6523248 -10.08216 8.675226 6.5233936 10.506114 14.298824 -1.4972949 5.503125 3.1210508 10.262219 -19.036936 10.686557 14.134715 -7.02325 9.309142 10.502577 -5.75298 -5.0419507 1.5385486 8.970329 -7.6039596 2.5252726 -1.0126969 13.063103 3.9741292 -0.9568451 0.4905484 4.3755274 6.9537716 9.07137 -15.812199 -3.1484976 8.061191 -6.7987175 -2.99264 -3.2843585 -3.5297227 -12.421364 3.6852114 0.9253437 -2.0174198 -2.4220316 9.730423 13.792823 -2.7994883 -11.254268 9.924144 2.0590136 -5.6736636 10.248475 0.49758148 2.4013095 10.24728 -2.1393056 5.159555 -3.1394262 11.068793 -1.498242 3.5303478 -2.596174 4.3471627 12.786045 3.871434 -3.9331167 -5.1404753 2.8338182 3.0889254 -9.361278 -1.2965328 6.529806 2.6486137 -6.577284 -2.68783 4.1091156 7.4639635 3.7150397 12.356896 2.4568124 -4.4951577 5.353678 8.180575 9.004962 2.2429652 6.669036 2.0860415 3.9002333 3.1673782 1.264079 -1.9772754 4.359164 -4.165681 1.3691587 -8.325464 6.6975036 -4.133179 -0.74175847 3.8794405 8.762953 -7.982506 5.3844447 -4.3868656 2.4955523 -8.735793 5.3794928 -3.9994693 -2.3808715 9.419247 -4.682911 4.174073 -15.291974 4.791809 -9.1774025 -0.57529885 -4.1097045 6.6556854 5.4083195 2.4606102 2.310747 -4.9865985 5.81397 -4.012461 6.6206822 -6.1896234 -8.259766 -11.506316 -4.4255414 -2.0854473 1.9022684 -6.642042 1.5152256 7.187125 -6.1031575 0.63540435 -5.1101794 11.410711 9.699167 3.836847 0.3366695 3.7219179 3.527643 -7.5264907 11.814302 0.21265823 -10.238496 -5.960614 7.2642584 -5.88087 -4.9765344 -5.053775 1.2968079 5.541932 11.739568 -2.324049 9.462895 -2.7204692 -4.4988413 -1.9564701 -0.4808308 2.0443795 -0.071328595 13.029859 1.3184524 4.593944 7.275351 -5.307393 -9.117622 9.1877165 -4.7996497 4.9144974 8.76272 7.656123 0.08659418 -2.9726455 8.770025 8.382936 6.049948 2.8886027 4.7148075 -2.9209042 1.4838896 0.22493204 -0.42494556 3.6144638 2.8363154 0.7239472	(7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid.
91666346	0.8703102 1.9404628 0.80213493 -4.175721 0.738518 -7.774185 -2.029026 1.0077928 -3.1316388 2.1608727 6.8946905 -5.2039866 2.1625478 2.2312467 0.6436863 -2.7109864 -0.37532115 -0.45608282 -9.41025 3.5483854 -2.7533264 -6.308762 -0.29800788 -5.3572726 -3.851253 2.5707276 2.1812236 8.6974945 -2.2045054 -7.0145564 -1.8652987 -4.7012324 -1.5035436 2.9494731 5.011972 4.666851 -0.33922428 7.3972063 2.055108 5.9841633 -2.900131 -0.41824624 -2.0730927 -1.5306652 -6.0462623 1.5169863 1.335971 -1.3994012 -0.86053663 0.9830117 5.6422143 0.25754184 2.6016986 0.42622367 4.644881 -1.6511155 1.0593133 1.5103067 -0.865491 -2.5664403 0.91005003 -3.2134511 2.4117632 3.947053 -2.857918 3.1753044 2.8818626 0.9159417 3.987096 -3.9583123 2.1987917 3.7461596 -5.723074 1.2958733 -2.3622386 0.042670287 -7.639708 2.2867563 2.0989227 6.216463 -3.3272808 -2.3398004 -2.1763737 3.8541098 2.22725 -2.7721808 -2.020128 2.1605115 3.6626859 0.19598192 -2.4770675 0.3594017 2.539879 1.8817401 -2.5002372 1.3465507 2.5571444 -1.1332313 -1.5399147 0.66397274 3.0868683 -1.0416166 -1.6975242 -2.3141568 -5.4057546 0.46347272 -1.8769635 -4.2262297 2.051986 4.8189225 -3.541169 -1.7087885 -7.6038976 -2.0898001 4.1135316 3.2437935 -0.4998998 4.830278 1.9454933 3.2034214 5.794586 -2.5401423 -0.36153153 -1.6737914 0.951616 -10.207279 7.956261 9.121476 -2.2233257 3.3045585 3.2622025 -3.2190063 -5.533055 2.5504537 3.3190358 1.746573 0.94174045 -1.2414526 9.981931 2.1702483 -1.6645741 1.0620584 0.15571527 2.6876588 7.5412908 -8.7303 -0.40603793 4.6623893 -1.9484428 -0.26939315 0.62474656 -0.48951104 -7.8609858 0.973654 0.02030383 2.167138 1.762393 3.846803 8.018174 -2.3363545 -5.832606 4.9250827 0.013725087 -4.8204308 2.9616919 -3.9334357 4.1313457 6.944571 -2.1419125 2.7157483 2.7031934 7.618735 1.421525 4.7904673 0.062361687 0.50019175 9.669408 3.10685 -3.9467015 -5.4258275 3.9196308 -1.2527268 -5.90199 -3.441465 3.293458 0.79519373 -7.9476085 2.6995456 0.022823438 3.0844724 8.09425 8.062749 2.1051185 -1.9849014 -0.2970086 1.1625024 4.625596 2.4284132 2.145929 0.09392364 -3.941794 -0.23388699 1.486567 1.6814427 1.3278233 -0.8749335 2.9820294 -1.4015967 4.159432 1.2721913 -1.8531822 0.30848488 0.80316395 -1.947187 1.1895474 0.91111267 -2.431821 -1.3500967 4.436689 -0.090375125 0.059042808 5.5401287 -4.879388 2.3933578 -6.0219812 0.25013483 -3.0041726 2.8785665 -0.86668503 2.0954776 4.9130034 4.625904 -3.181552 -4.1315384 2.9947293 -0.3527953 4.4411707 -2.1448486 -5.5192723 -1.215495 -0.38945907 1.4505011 0.27679646 -1.518883 2.1727567 -0.8918513 -2.198565 1.6073415 -2.5937552 0.50821424 3.3179348 4.7563505 -1.0228708 1.1981922 -0.75095874 -0.4644973 4.874247 -1.4483274 -0.25657815 -3.0586815 2.8809662 -4.688386 -0.36659762 -3.2539709 2.328862 3.2986703 3.5742395 -1.450199 3.3016891 -2.290737 -2.9500954 -0.3551734 4.8577843 6.0939035 2.4220066 2.7838638 -0.345353 -0.85374653 -1.1969001 -3.6051478 -4.1702595 1.8152647 -0.86655915 0.8740026 1.3335576 1.9143981 3.6425273 -2.2708933 0.80347705 -0.6786823 6.9658012 1.7505746 2.4421897 -3.758693 0.5571027 -6.7714305 -2.1196406 2.9737663 4.473147 3.8104517	O-fumaryl-L-carnitine is an O-acyl-L-carnitine in which the acyl group is specified as fumaryl. It has a role as a metabolite. It is an O-acyl-L-carnitine and an O-fumarylcarnitine. It derives from a fumaric acid.
11471380	0.064316496 2.6262891 -0.01592505 -2.8862498 -1.2064421 -7.2358837 -0.30748886 1.7851603 2.1877322 2.0083253 0.7345315 -4.3618617 -3.3283167 3.6975002 0.46309197 -0.12043185 2.503851 -2.2952535 -11.837686 4.559008 -4.964426 -7.582806 -3.582018 -4.818212 -4.220256 2.212113 0.61343974 6.8046494 -0.72534174 -3.9677217 1.1964352 -2.0818553 0.5242615 5.6733155 8.7603445 2.1389403 -2.9005756 6.4314065 -1.7868896 1.8868129 -5.0979867 0.09144363 0.092022136 -1.1973383 -4.159486 -1.0236298 0.11375286 1.8309637 0.5916123 8.101124 3.9997125 -1.6655338 4.567532 1.2334256 5.4355826 -0.5135806 0.17643715 3.1267745 -1.0881357 -1.2891493 0.27424845 -5.0610514 1.7044588 7.272979 -2.2550988 -0.5392395 2.4140587 2.3616123 1.6653117 -4.030117 0.12587106 3.4986181 -6.6263146 2.8709006 -0.5604615 -2.7430067 -6.5988717 5.898647 1.0482587 3.4127183 -6.5767903 -2.8895614 -1.3807468 3.514271 2.953594 -3.4016268 2.3394105 1.2356946 6.586629 -2.9801304 -1.2349362 0.8941855 1.2519675 1.1029408 -1.2476106 0.019820094 1.6453269 0.060506716 1.1357925 -1.050297 4.0947328 -0.7364202 -5.0485044 -1.9630885 1.6785841 3.0671053 -2.8500102 -0.78429455 -0.74760866 4.4624166 -4.505265 0.5535189 -1.0474052 -0.5915835 4.55821 -3.9671752 -0.5298384 3.4629407 4.1772523 4.308455 4.6030536 1.8758918 -4.912361 -1.3070956 1.8675889 -10.311263 8.080867 5.499878 -5.9956045 2.6497097 3.2169163 -0.33799028 -7.5332823 6.0143805 8.431388 0.7931627 2.262839 1.2707465 9.375707 5.1354823 -4.348935 -0.02558589 -0.46815896 3.2638125 8.674396 -6.398636 -4.7398443 8.126039 -6.5758247 1.4231491 3.0327663 1.140883 -6.9146914 2.2626092 -0.8904266 1.9634676 8.118986 6.0289526 9.34375 -3.3459072 -9.99729 0.6223922 -4.327049 -2.6690335 0.6941043 -1.684783 10.872537 6.312879 -5.223713 0.99013233 3.1653886 6.227477 1.606461 0.5968723 -1.7504662 -1.3119365 8.217974 6.1152515 -4.457913 -3.8879433 -0.9277612 -0.039123356 -5.4090953 1.6899855 3.5049238 0.7815661 -1.1906989 -2.2402053 1.7284362 2.9379904 4.520289 6.080491 0.86193115 -0.77486193 0.2637922 2.2486792 1.8642057 2.6044226 2.7339344 1.5849223 -1.6393893 1.1058925 3.3447177 6.43787 1.9187205 -1.3288468 0.030111153 -0.49703252 0.29029724 2.7425554 1.1574199 -1.2789717 -3.4515462 -3.6551757 -0.6328312 2.5815856 -1.6024326 -1.2914063 2.8603928 -2.088001 -1.6522418 0.9857315 -2.3901494 4.7148757 -6.262244 -2.0665007 -5.1030335 2.5519626 -1.0769799 2.6471076 1.7093352 1.1358954 -1.2042104 -0.92708075 -0.24682067 0.5935292 6.960895 0.27697158 -5.048658 -2.8969185 -2.3430924 -0.112591624 -0.49480593 0.27715117 3.841673 0.50110126 0.38575518 -1.7913319 -2.7962422 -1.7326672 4.5495105 0.83914536 -2.8786387 2.4213316 2.164586 1.8145587 3.4664729 -5.635182 -2.6863027 1.2961882 -2.631236 -2.750745 -0.616584 -0.3560819 1.6709285 0.010640293 3.148286 -1.5469605 4.6656647 -1.3632693 -1.3322204 -1.0681207 1.6876636 0.25243154 6.1862373 5.668107 -0.96568525 -3.3278244 0.9761668 -0.01987195 -2.5744696 -1.3850701 1.5656468 0.45300013 3.7755678 -3.232233 -3.1539032 -2.3615854 6.122039 1.5289788 3.3915935 -2.9476128 8.649536 -3.072759 -0.2954002 -9.417656 -0.10114628 -1.3558214 3.1454582 3.3259277	Ascr#1 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of an ascr#1(1-).
5706744	9.570408 11.677438 0.58219147 -14.482287 5.7009974 -11.135958 -13.9965925 14.899502 -17.397451 12.366289 22.880974 -24.412905 5.186657 6.8367605 3.9913528 -14.50346 4.402985 13.211529 -23.91097 0.39911094 -10.547906 -9.736095 -1.8053522 -26.7726 -4.152547 13.635758 1.7385153 24.111797 -14.771081 -18.503174 0.28757128 -9.02659 -3.422755 11.297887 14.298745 15.474972 -6.2298937 25.54767 -6.249025 10.848506 -5.4250994 -15.784173 9.591555 -8.066645 -19.24717 1.3367546 1.027082 1.340034 -0.53408957 6.1082163 17.8767 6.4608183 13.136204 13.129478 -1.7383534 -12.45959 -2.8737211 -4.9825873 0.48563772 -6.510346 0.63963044 -17.74308 -4.34024 25.255545 11.038419 1.7688174 -3.9752119 -2.235276 1.1720353 -6.8530264 1.6238772 -10.416298 -10.81815 9.101868 -2.58534 -1.9956095 -2.1881564 19.665167 9.60773 12.840874 -4.9997497 -2.9636145 0.9384771 20.160383 -0.40118045 0.07888016 2.5804658 -2.2008398 29.126131 -12.903679 7.207835 8.069543 10.980034 -4.7351236 3.7278512 2.9089253 -0.059157543 2.2669642 -0.3078634 17.288483 4.5721955 1.4989672 -12.173837 3.6195142 -16.133522 18.088146 4.8464613 -2.4785926 9.013181 19.349821 -12.460975 12.755035 -20.38606 -12.698048 7.2665706 -3.7369182 -1.9164643 8.317505 10.686461 29.607668 25.946886 4.817183 -11.779791 1.3156605 17.28802 -38.049404 17.834558 20.000689 6.085997 15.54038 25.37184 -17.532818 -12.645967 7.0877595 18.282007 -2.1955104 7.353805 1.9923018 24.31781 7.4390874 -17.351995 6.3733344 5.8783383 8.429004 28.142527 -32.12673 -18.896704 22.586863 -16.832458 -0.22038826 11.544161 -9.564852 -20.357534 7.66457 -8.441259 1.2228253 4.9584904 18.86093 29.97672 -5.825201 -13.243663 7.6201973 -14.82197 -14.707032 17.760841 5.6713257 18.203644 23.309319 -9.7490835 9.245359 9.050821 19.491503 -0.55786747 3.8963144 -3.8061984 -1.8561041 25.336576 7.398958 -29.598724 -20.40371 8.615206 5.1032615 -15.71382 -4.8400364 14.795189 9.676746 -16.477335 6.621222 4.739409 15.280388 14.296296 22.325825 -6.11867 -4.2081685 0.7776407 1.6660056 6.2069836 9.882999 13.194515 5.0782013 -4.73033 -9.968402 6.0819335 7.0445676 3.3290925 -11.8793125 4.875306 -7.9268804 7.597252 -0.47508794 -10.307808 8.103023 13.984866 -16.898409 7.147821 -6.0232263 -11.511099 -3.9191518 12.173957 -8.972806 -0.62660044 3.0907333 -17.37232 1.8977468 -36.27092 3.4494736 -5.3664017 -4.859818 -4.9015713 14.3632345 3.0303695 13.747165 -3.1665924 -10.618939 -1.0602877 -3.1086578 15.789268 -1.1116463 -9.457625 -6.3334303 -5.5967693 -13.750637 -0.93109804 -3.4273822 0.024910577 10.639346 10.934603 -1.5963027 -12.877345 17.06978 12.029191 6.883882 3.120567 -0.6646126 -1.0651643 -6.8362956 13.861565 -12.368821 -16.491924 -18.755547 3.25091 -13.203191 -10.760346 -4.996932 2.9097712 -0.41404825 4.8410077 -10.424536 16.862232 -1.4286346 -6.0004497 -13.769768 2.0299122 18.024364 4.150756 18.081745 -5.222633 6.4430785 14.063135 -12.207408 -20.901382 -6.176049 -11.6933 1.268778 18.781792 8.532084 5.265879 0.81218076 18.723446 15.3502655 18.211157 9.508628 17.366613 1.6097074 8.420616 -15.658607 11.327317 1.9160177 11.297865 13.714324	DilC18(5)(1+) is the cationic form of a C5 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a Cy5 dye and an indolium ion.
92136107	4.4615407 4.326289 -0.6222128 -6.2138095 -2.3095434 -2.009318 -4.6677713 3.3495235 -5.9989815 3.3178356 5.8859797 -7.1365128 0.2999525 1.7603323 -2.0922322 -1.4936175 3.2227745 2.3648376 -3.8033793 1.4809052 -4.018059 0.94167364 -4.6730223 -8.21031 -3.2817621 2.6381898 2.4831874 10.599053 -4.0723433 -2.970458 1.7946168 -1.6011417 -2.250315 5.119998 7.924826 1.8001033 -0.42762658 5.0650115 -1.7942343 2.2502286 -1.9816608 -4.5227456 1.8873334 -1.0496497 -5.779549 0.578419 0.34970716 -1.3101037 -1.7705085 2.5921068 5.4605308 1.8254828 1.3004621 1.7692523 0.1886098 -1.7470436 0.266115 1.0747638 -1.2556453 -2.7251244 1.4860308 -6.5021505 -0.37611157 8.953858 1.5439391 2.1279538 0.24228898 0.98397684 3.093905 -2.8638594 0.213641 1.1426271 -3.7645679 0.6075849 -1.2365649 -0.66716135 -1.4424411 8.035807 3.9955544 4.2810183 -6.6876373 -1.8338946 -0.87598336 7.4760203 3.9554071 -4.2280064 0.30254975 -0.7389748 11.810644 -5.9775047 -0.13397847 0.8102788 1.6522273 0.7262353 -2.9696424 3.404737 -2.7807178 -0.67615813 -1.175933 4.6824574 2.7643828 -1.8413833 -4.944285 -0.98914 -2.7394733 3.7200265 -2.520343 -0.89902 -0.008892849 6.016502 -2.53934 1.0300379 -4.9780197 -0.6828832 3.4515917 -2.7974138 -2.3153028 3.5733232 4.790246 7.822189 4.335684 2.0316167 -1.619171 1.2502774 3.099399 -10.222651 7.203383 7.926441 0.24129489 4.6768355 7.0770135 -3.7272286 -8.4596195 5.5964313 5.388323 -1.9190975 3.0923908 1.7038833 8.077106 1.9765489 -2.61828 0.14158574 1.6057866 4.770235 4.645511 -9.22588 -5.5302944 8.535014 -3.8766804 0.6423873 -1.5820264 -0.931399 -4.137056 2.1669858 -1.6514125 -1.1166183 0.40419444 5.077569 8.299505 -2.0518277 -6.1739163 1.1454235 -5.3014402 -5.7681303 0.7094548 -2.7295914 5.6006455 6.9002485 -2.6360948 1.2126117 -2.069948 4.2342434 0.42425126 0.5952828 -1.8772018 -0.75771403 3.3484528 4.160567 -8.697971 -6.073096 3.3657334 0.6461153 -3.6727319 2.5214078 5.035944 1.7571355 -0.80000275 1.2070291 -0.09668733 6.8720045 3.90496 6.4859886 2.236838 -2.7058666 -1.2927972 1.6586298 2.2181323 1.9645962 3.5209565 3.0933654 0.8848143 0.8756637 1.7013239 3.2298853 1.6412625 -1.5548253 2.9646828 -0.8424221 0.382915 2.8287609 -0.3886587 -2.0991821 1.2895118 -3.698955 3.0934496 -1.6621437 -1.2832702 -5.2636075 1.6050885 0.5177088 1.4357932 1.8760319 -4.401257 -1.4865822 -9.066543 1.0942129 -3.5583193 -0.74629855 -4.603279 5.516759 -1.548302 -0.15194298 -1.9436895 -2.107326 2.574675 1.2722355 3.658837 -0.524644 -2.0093796 -2.4638574 -3.0542748 -2.5179813 -1.6158545 -1.2007526 -1.8410853 2.199139 0.862882 0.69819987 -4.822994 3.7933855 6.658542 1.2057676 2.5748463 1.5065813 -0.9753915 -0.1090422 4.722625 -4.5433655 -3.0336738 -4.4481306 -1.3390651 -1.5414249 -3.0266676 0.17890304 -0.057842698 0.8689376 0.51860094 -2.9996812 5.598151 0.52198327 -2.463467 -3.0674963 -0.58847904 3.1626344 2.8386412 2.1367822 -3.2868848 -1.6933932 -0.3037246 -4.388182 -8.045902 0.9127912 -4.302469 -0.13883162 3.9005775 0.61640394 -0.5022068 -2.4531286 3.5917225 3.6220975 4.0676994 0.94921595 4.1391687 -1.1666127 0.31542516 -6.000841 2.1757455 -0.83421487 -0.8689126 4.0761037	N-[(Z)-11-methyldodec-2-enoyl]piperidine is an N-acylpiperidine resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of piperidine. It is an enamide, a fatty amide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
126843491	11.925505 24.77367 1.0800134 -7.520352 2.5517955 -28.267944 -6.478006 13.552215 8.206746 20.120634 19.520626 -18.87495 -3.0168803 19.00533 6.3369994 -6.7274656 17.312626 -3.5200949 -38.504875 19.996738 -26.322958 -23.778603 -27.89521 -15.226076 -24.554253 8.764844 5.4662585 32.02125 -7.2129283 -18.222767 1.3638935 3.5573547 2.4027379 21.030415 28.479965 6.059416 2.8686829 20.2635 -5.182323 2.6845455 -16.95695 3.5387573 5.9182353 -8.031157 -19.906555 -3.3193543 11.421898 -1.9526856 -4.5272303 13.717683 23.642841 -4.4312024 15.511718 9.151633 19.119625 2.382224 4.0879326 5.4232206 -9.405737 -12.519801 9.855394 -17.663803 8.640104 24.374535 -9.545117 -3.2480237 8.621789 6.6145196 8.309616 0.62761104 -4.777622 10.579665 -24.187937 7.1839623 4.669524 -3.1731718 -19.401459 17.709152 9.830161 10.369052 -10.715434 -10.952882 -2.0088701 15.883758 4.434811 -10.1081705 16.29331 1.9231948 27.309156 -15.745292 0.08051904 -4.834349 3.0810354 6.1541495 -9.63395 5.2005215 11.72513 -1.8369612 1.4982023 1.2290831 9.876658 -0.6309885 -19.92256 -0.84210443 5.7005887 1.607131 -7.120405 -7.6973133 0.24659109 29.06868 -25.43651 -2.5613415 -5.5034013 -2.098022 19.68139 -8.522217 -3.2876673 0.45947364 17.652342 20.31912 18.543863 2.175881 -28.202024 -3.1588337 17.464306 -29.496046 37.085358 17.615582 -8.792323 27.748135 16.24029 2.865981 -26.09093 19.697285 33.274273 2.1837819 13.691444 5.217927 32.95211 22.940186 -6.782785 -4.659859 5.8695445 21.785984 24.33754 -24.342226 -12.466662 30.12924 -26.998 4.05437 11.589859 -2.099392 -28.404123 6.474273 -2.35043 2.122659 24.249136 22.942644 27.455036 -15.019708 -19.711363 2.5843325 -28.922682 -13.431743 -4.360248 -14.519141 36.800133 11.95299 -18.524105 -5.841442 3.7556813 13.479111 13.637519 -5.191334 -1.6997265 -9.794012 21.942745 17.26268 -4.058296 -0.5474092 -0.21844323 3.7581365 -12.251082 -1.6548707 20.589699 2.4293506 -1.589292 -4.847457 5.638167 1.4423733 22.102169 17.121632 9.321283 -12.435534 -3.1952922 9.952084 8.648032 -2.9382272 -0.61287385 1.1790009 -3.4955132 -9.165386 18.573008 22.732918 8.03755 10.25794 5.301521 -3.9497914 13.205134 18.445202 4.938136 2.1686993 -5.479295 -1.4376793 3.0485506 15.255258 -3.736132 3.6365905 10.021931 0.08761381 2.0322654 -15.585243 -11.716215 8.297998 -13.554526 -17.19783 -9.105344 2.5192344 0.56053466 3.6490436 -1.3303342 9.930555 -2.139854 -5.163543 1.573578 5.538761 20.338633 -2.403163 -2.3379462 -12.849265 0.10568764 -2.1077769 -6.1725917 -2.8827534 5.6498036 -3.2075315 0.3176715 -3.3810878 -5.5744133 -7.196585 17.159563 8.819213 4.026688 4.1794868 -3.849075 16.247065 10.030587 -23.492466 -3.9876885 0.14081205 -9.414224 -6.858105 -9.351322 -1.2795167 0.19563916 -7.5292997 10.041716 0.32056955 13.70044 -6.983668 -1.9213619 4.0613537 8.752735 3.7275596 29.863083 3.0081282 -4.417591 -15.412076 -3.7180831 -5.4697847 -7.7414417 -10.24884 -6.9547668 2.000186 12.314348 -18.566736 -12.508998 -8.5959835 19.108845 -1.8425856 15.650312 -6.2571597 25.933855 -6.292637 -1.8564634 -27.531044 -1.2851973 4.9040456 7.419636 11.602396	3-oxocholan-24-oyl-CoA is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. It derives from a 3-oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxocholan-24-oyl-CoA(4-).
53480864	6.627429 13.072531 4.1360946 -11.3813095 5.3789597 -11.006264 -7.0727673 10.714676 -8.994158 7.9674306 13.547979 -13.519112 3.8106976 -3.0960298 -2.4647589 -6.54754 0.454099 12.262624 -20.447178 1.0449455 -9.31531 -5.7054567 -0.7935541 -22.768934 -7.4874954 12.59465 -0.55369395 18.878641 -11.341429 -11.05815 1.6193354 -7.8682075 -3.2978442 10.683702 17.18341 10.447959 -7.7513647 25.166285 -3.736016 9.508213 -3.6183784 -15.76754 -3.7325892 -7.1693625 -20.221285 0.96038795 -3.2018676 6.0850744 -1.7641163 10.323718 14.866943 6.765871 11.7130375 10.105938 9.204539 -15.245455 2.066331 -2.8580034 -1.124321 -9.108428 -3.2661083 -19.164745 3.839874 25.142916 10.004228 1.9030385 0.47930837 -3.8856363 9.807223 -4.4429445 1.3652005 -1.1711212 -11.56887 11.484257 -4.165219 3.5860343 -5.8342714 14.51915 4.74796 4.414729 -12.044203 -2.2006567 1.202666 13.585454 2.442945 -0.5866736 7.843677 6.652613 25.147526 -13.38279 3.9277384 10.194796 12.391118 -3.622862 -2.660497 -2.2645352 5.551867 -2.5451455 12.716326 13.384571 11.9084425 10.064539 -9.955091 -2.1089337 -16.779732 8.34481 5.019289 0.32350558 7.9349217 19.19169 -10.646042 7.4815946 -18.026937 -3.256464 3.2718112 0.6117684 -7.4078617 6.331566 12.78132 16.577671 23.849438 5.9456086 -12.842336 -0.31775895 10.049037 -31.889719 17.650358 23.131552 0.87897974 16.371365 21.906946 -13.545844 -8.748475 10.518955 16.570663 -5.340167 8.576378 5.66085 25.95496 3.512864 -11.212473 1.7453555 0.85580117 9.143032 22.097534 -29.460354 -8.927155 24.33486 -18.920713 2.4675457 6.783474 1.0732412 -15.102497 4.7925563 -9.756061 8.49321 11.765073 22.378029 29.61161 -3.6363716 -20.070951 4.743638 -13.348174 -13.269935 15.551236 0.61720765 13.108438 17.517685 -10.362165 13.578805 10.099745 17.280737 -1.6381713 0.8994767 -4.7459617 -2.235398 28.282516 8.3525 -19.926987 -21.448956 1.2643254 3.295269 -8.845415 0.41599476 14.98192 9.605131 -2.524778 -0.16542625 10.086102 14.218928 5.115113 26.125574 -3.0469553 -2.9979138 -0.8862364 4.7566566 3.9829571 11.493468 7.8794866 3.532906 -13.771659 -1.9827107 8.1589985 6.8463283 6.1822395 -11.328305 0.47187573 -1.4795595 1.0060667 2.6846092 -9.127882 -1.1911733 9.009277 -17.164698 -0.24253087 -1.579642 -9.733626 -3.422448 18.94266 -6.0768604 -7.6326723 11.080549 -9.803639 9.848539 -34.433365 2.859243 -12.245556 -0.5331459 -10.408057 12.027741 2.9675772 6.3382106 -9.194705 -9.534846 2.4791603 1.4688747 24.052097 -1.296232 -10.045819 -1.4504857 -1.5562696 -4.0722446 6.7601886 -5.727138 7.549228 6.059296 2.898386 -4.940412 -5.9022703 16.46621 11.446628 -1.7448132 -0.9298204 2.3258142 4.409355 -4.927395 11.560012 -17.320696 -12.941668 -7.1246037 4.817796 -10.307037 -1.4259177 -8.966837 14.116409 -1.2059776 3.7486997 -10.412835 13.977425 -6.9819965 -10.090851 -4.9196515 4.2800274 0.77672946 4.1249437 24.990213 -7.229333 -11.350407 13.8755455 -6.7037377 -7.049955 -2.64272 -8.70075 -4.528297 17.24376 7.0668507 4.107799 -5.990307 11.686694 9.42676 14.311051 3.6430764 11.702173 -2.3468387 9.701549 -11.734134 6.730271 1.3335674 5.814591 10.162599	1-[(1Z,11Z)-octadecadienyl]-2-palmitoyl-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z,11Z)-octadecadienyl and palmitoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
56927979	-7.6641107 14.93714 5.3856397 1.0565506 2.9953005 -51.33995 4.934859 1.6603262 27.515509 10.918923 4.864872 -14.285077 -21.658384 15.640317 16.461948 -11.07542 7.9812956 -19.296812 -58.11187 28.285149 -18.756958 -33.83366 -23.96608 -12.896025 -19.399054 1.9865453 4.204573 16.577078 -3.1844642 -12.766426 1.5559242 -3.7096715 5.3828006 23.932833 34.840298 3.7300692 -13.411172 26.779997 3.4883103 -3.227103 -23.448938 11.683968 -1.4476955 5.9233937 -11.137858 -0.5234887 2.400514 10.9420395 -5.25506 49.47898 16.2703 -2.8808599 26.464085 9.2341385 31.395922 4.356759 -14.323568 22.958078 -10.360662 -8.038432 13.555318 -15.838012 0.7055524 12.173979 -20.128717 1.5090384 11.958528 8.130775 2.4464643 -14.363692 5.4598804 5.7805467 -20.459858 9.683348 -1.4152668 -17.202963 -42.81254 30.517588 3.4760382 12.201155 -16.95073 -18.348713 -12.778263 9.128424 10.692417 -6.964658 12.421317 8.909199 20.528252 -6.9824014 -3.087657 -1.3914273 -4.8869514 11.013362 -4.153671 -9.725745 27.658869 -0.15013212 -0.17740493 -5.000283 13.746354 0.29882815 -34.37457 1.8801212 18.702305 8.559087 -5.2059674 -2.7235162 5.580767 11.8691635 -25.993418 13.472104 9.322567 -5.998535 31.222593 -16.8737 -7.504466 14.28327 19.67322 24.453712 24.486698 7.016612 -28.243439 -15.235534 19.408201 -43.007706 41.484203 15.004634 -25.85244 19.50888 2.4170454 6.0235295 -25.907532 39.713745 44.827747 9.169451 17.694105 -9.8295965 32.863132 30.629538 -20.173477 -1.1929526 6.1863103 6.9506917 54.606926 -15.830583 -19.850716 37.913567 -24.848684 2.7132797 22.757547 3.8211741 -13.982282 3.7727194 0.6678401 15.226661 40.196335 19.641195 44.055428 -7.089427 -39.77953 1.8336596 -24.677835 3.8859146 12.653529 -7.6328983 62.03702 16.37138 -28.211054 -2.7671585 23.822454 26.789648 21.085207 -5.089099 -7.9753737 4.0306296 35.041233 32.15426 -6.473403 -5.1132154 -23.646244 13.8806715 -23.28268 1.3819633 5.4640245 -1.9633746 6.6235995 -16.741228 9.285897 -1.7295647 17.448914 15.779819 10.757808 18.17992 2.4044788 10.789875 9.100232 3.4266646 2.217849 3.7270195 -4.4741554 -11.81369 17.640842 32.455784 14.697414 2.416896 -5.337846 1.5197448 -0.4544201 21.86175 0.07449703 -7.166441 -18.556448 -7.403209 -8.37854 19.262556 -3.7226987 -4.3899274 7.45373 -13.732868 -9.861082 -1.0553639 -7.820333 21.761776 -8.459761 -24.699297 -21.8613 12.110431 12.389288 13.527569 0.44621783 12.6438675 6.587286 4.4869037 -5.1266637 3.4546254 27.979965 -1.6867473 -36.71797 -15.46993 -6.3085737 -3.8762429 -0.6575056 -4.093737 14.732094 5.7670984 10.205345 -20.901236 -8.682186 -6.304471 5.9342875 10.630657 -10.957011 12.286523 8.068248 18.062525 -0.029067978 -33.530285 -13.599705 6.9355636 -12.393031 -15.302838 8.617931 -2.5633795 4.4585457 -14.315538 14.843129 14.962261 19.529753 -0.532979 2.7971716 -2.0399578 3.1038444 8.273665 38.49475 28.923607 -3.5963738 -17.638777 21.137482 10.726137 -3.5321875 -8.461011 2.925081 7.5024056 28.379988 -24.814459 -6.5733385 -9.928739 31.989964 8.796419 18.542292 -19.227848 41.97015 -5.832654 8.677905 -32.700356 -8.618948 -8.639142 23.477827 10.358624	Beta-D-Galp6S-(1->4)-beta-D-GlcpNAc6S-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S-(1->3)-D-Galp is an amino pentasaccharide comprised of two N-acetylated glucosamine residues sulfated on O-6, and three galactosyl residues, one of which (at the non-reducing end) is sulfated on O-6 while another of which is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite.
6611528	-0.149745 7.003528 -4.0439024 -4.9220047 -0.01993614 -9.965206 -12.076149 8.096151 -1.0866758 1.8738399 12.9293 -14.86086 -1.965004 19.69603 7.9399457 -4.495504 9.230816 0.8966208 -18.599012 8.313824 -7.317623 -8.909149 -3.0770922 -8.487885 0.55135953 -0.9957212 -3.5332584 15.629465 -5.1533246 -7.3227067 1.0948147 -2.1505785 7.956351 7.5311985 1.7460281 8.625297 0.94224787 8.280533 -0.4926861 -3.3333366 -3.9493346 5.665909 2.4469962 -11.77747 2.9017038 -4.9266186 14.478614 -7.4392643 2.5209935 8.378155 11.375785 -2.0889344 6.8919206 7.755762 -1.5578452 0.83619964 -7.669638 -8.7215605 -7.2504344 -0.7292132 -1.8439126 -3.2460809 -5.438357 3.5784686 -1.910203 1.8553991 2.1191049 3.7330287 0.89366853 4.3791037 4.002836 -2.3004382 -1.0633669 1.1583368 -3.7295542 -4.565944 -11.059671 19.241753 13.98805 12.012129 1.3413668 -8.023919 3.8191228 1.5122055 0.6437621 -2.2676108 0.954893 -3.6413457 17.249348 -7.72307 -4.6852093 -9.87232 -1.6821667 -1.2102656 0.8162621 1.7989604 2.4885278 0.12649924 -6.5166025 1.5579576 -3.9349535 -13.096861 -11.509907 -4.904051 6.9800253 4.0997176 1.3246912 -10.190496 5.006452 3.4084332 -6.9285264 -2.7150009 -5.939056 -1.2350228 12.93319 -6.72731 1.6541103 -0.3846287 4.9335904 12.4329815 6.831072 0.1727748 -8.0136 -3.8313596 13.435356 -15.293309 11.295598 10.392268 -4.4160886 4.7530346 7.282267 2.7055836 -13.110939 4.4918656 16.657068 9.358941 -1.2281302 -5.2295275 3.7756515 14.000256 -3.6716568 -3.642282 -3.5141027 9.012305 16.173643 -10.686477 -1.8246711 3.4944956 -11.591295 -0.68887293 12.47981 -5.1459126 -20.29701 2.3946548 -4.3710403 1.0154885 8.34967 1.576455 2.6437736 -13.297848 -5.040526 -0.19926554 -6.4397774 -8.160642 13.975583 -5.7878385 15.886936 10.159395 -6.027282 -5.805846 0.74653924 3.8818886 10.653351 -4.055334 1.2271885 -3.8463278 8.103921 2.1897047 -6.518724 4.3447185 7.966074 0.04684876 -12.822071 -3.7063506 4.41301 1.183395 -10.500057 6.788234 -0.5247821 1.0618032 11.194391 -3.5694933 -0.2236072 0.45439565 -8.998003 -5.6616693 5.7248335 -0.94166994 -4.0947456 -1.7537217 -0.737864 -12.157833 1.0807347 6.204851 -0.02385506 2.507868 -2.1114538 -3.6027832 7.8059344 4.8235345 -3.9399827 9.564232 3.2935452 -0.15935668 8.419636 3.7447574 -1.9123511 5.8175917 -5.0032425 -4.7737627 4.432213 -13.539031 -14.567691 -8.15171 -10.299483 -1.5296897 14.071666 -5.7332206 3.6432598 -8.782902 6.327875 15.942596 6.757058 -5.9665565 -6.488428 -0.13699448 -1.7573886 3.2249024 -1.9435877 -3.431402 3.2154129 -12.637813 -10.879255 0.95373493 -0.059790686 -5.9489164 9.673108 1.8706154 -10.841362 1.0597632 3.504254 9.949907 10.897491 -1.5785292 -8.674681 -0.5176487 7.100102 -6.5139275 0.5689686 -16.280113 0.15927158 -8.168738 -8.104166 9.175492 -13.587081 0.11990386 -6.188388 -0.91674805 -0.15797758 8.810149 5.2358 -5.6494374 1.6237861 13.587383 20.91567 -6.684824 4.68376 7.6247234 0.14199935 -2.0467012 -17.500994 -12.600353 -9.620167 14.0901 7.3741565 -6.7466187 4.6821265 -2.0402932 13.004165 2.5042238 2.0864682 2.457855 14.558313 -5.9068384 5.808893 -9.70898 1.6548796 -0.31970355 -0.3311814 9.857371	4-methyl-2-oxochromen-7-yl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate is a carboxylic ester obtained by formal condensation of that carboxy group of {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid with the hydroxy group of 7-hydroxy-4-methylchromen-2-one. It is a benzodioxine, a member of chromones, a member of coumarins and a carboxylic ester.
10171359	0.9567558 1.7377752 -0.33165792 -1.364106 2.9283638 -1.7029294 -3.4936862 1.5242999 -4.2215147 4.7425866 3.710741 -5.6869707 2.307967 -0.47868353 0.2517409 -1.5344478 0.9671044 1.1357924 -6.8666 1.5654038 -2.2909944 0.5029433 -2.463375 -7.529067 -1.3973014 4.5256176 -0.3268367 5.1511507 -4.657669 -4.6562514 -1.0200676 -0.72775644 -1.2020894 4.8773513 3.3580875 0.84050953 -5.0115266 7.620069 0.38053578 2.7471812 -0.8334744 -4.2400546 -0.84857774 2.363068 -5.5591044 -1.8264043 0.3259058 -0.5108406 -2.3379295 1.8602248 3.921466 0.40334523 2.7536569 3.3721685 3.0620503 -3.9039013 -0.10502154 -0.15438078 -0.34502938 -1.8254877 -1.1017157 -5.52535 1.0514313 7.8133564 2.1024017 -0.040015362 -1.7229774 -0.19266541 -0.5884814 0.042606026 0.3411662 -0.7070858 -3.713334 3.0191386 -1.3935556 -0.2859397 -1.6003658 -0.3498376 1.1805947 1.6236182 -2.9217024 -0.27182618 -1.5449371 6.4923344 -1.0173231 -0.9803699 1.2965391 1.5957258 5.0142617 -2.2019114 0.63209826 4.1797924 1.1817882 0.594949 -0.49593645 -1.8730673 0.37356395 -2.6841753 3.3649518 4.7595606 1.3473004 4.633661 -1.1390593 1.5249698 -3.0384305 2.4409025 3.1002815 0.21373345 0.6341716 6.9583645 -3.6587832 3.284284 -4.761045 -1.1258156 -0.95935076 -1.2227662 -0.41865024 0.90839106 2.141997 4.554184 4.36406 1.3728209 -2.5107234 -1.1359415 3.0136313 -5.8208165 5.19866 3.9903746 1.7773488 4.555763 5.817066 -4.551206 -0.72779983 3.5804315 0.66347355 -3.5718482 1.5841377 0.89126796 5.092042 0.6485639 -3.5190568 0.80702835 3.1769671 2.8054495 6.28444 -3.8904994 -3.4100807 6.033856 -5.645273 0.8293913 1.0829287 -0.23126164 -1.1622778 0.9282071 -2.1748476 0.5554633 -0.18419065 5.387355 7.0680914 -0.2514186 -5.193469 0.71890146 -3.5730152 -2.318751 4.499918 0.24366334 2.9013352 5.4624248 -1.9141152 2.1359763 0.5054908 2.7255611 -0.8147978 0.0041076243 0.23019233 -1.2495921 7.868685 1.7365296 -7.0199943 -6.6358504 1.7511256 1.144017 -0.19528955 -0.61209524 4.4478464 3.313006 -2.653818 -1.7600548 3.139889 4.0184016 4.722741 4.8650403 -1.8991641 -1.3795098 -2.4633276 1.5985103 -0.7763817 2.7679243 4.7841544 -0.7937047 -2.9833732 -3.015058 1.9936926 1.8324773 0.49775732 -3.8092678 0.24842928 -0.2235793 1.6202874 -0.27644154 -4.1820984 2.054847 4.1733036 -3.3467805 2.3835115 1.7762884 -4.178457 1.2743922 3.5543995 -1.7572634 -1.5800666 0.84741986 -1.4262638 1.3191683 -9.988628 1.9639282 -0.82507384 -2.1787732 -2.741515 3.2959492 0.015024806 2.0109496 -3.7979398 -1.9782752 -0.7290722 2.196956 3.545456 0.004175841 -0.49312842 0.6442465 2.1680553 -2.9091191 3.234768 -2.1856284 -0.4239237 0.6713965 4.610791 -3.0183153 -1.7091067 5.0581036 2.2375839 -0.6403024 0.96877855 1.5706409 0.275314 -0.21031363 3.4895296 -6.489183 -3.5012896 -2.0807617 2.2621226 -2.834024 -3.5407293 -4.1807003 2.1031835 -0.2765209 2.0407672 -1.2283394 5.065077 -0.77140963 -2.9692075 -2.4132848 2.9248939 4.3001842 1.858191 2.2422464 -0.63736004 -0.31996003 3.4592793 -3.4945807 -2.4438982 -4.4543557 -4.1728163 -1.2510461 5.2711663 2.2930655 1.9997435 0.010506299 2.3661103 2.9194791 4.655748 1.4273214 3.0469599 -0.16422375 2.5978281 -2.8639114 2.032186 1.770062 3.3929749 1.0297835	8-(methylthio)octylisothiocyanate is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of an octane.
90659858	-6.6491055 13.785699 7.6246557 -1.5806618 1.0954947 -40.20491 5.0548177 -1.4705799 24.330166 9.222526 -0.8589282 -9.833601 -19.931372 13.2725315 10.751309 -5.454177 11.331159 -18.444376 -48.43097 22.878668 -12.055352 -31.311316 -22.805267 -9.795498 -17.855844 4.4683 5.3040557 12.715075 3.4308732 -12.52973 5.3585844 -4.0894885 5.8428397 17.98917 34.527092 0.13642508 -10.844268 20.887968 4.7606406 0.34346068 -22.047173 8.596902 -4.1249676 1.8846908 -6.1412005 -0.50810426 -2.1964333 14.639994 -1.9229002 43.15196 14.699845 -6.6017113 21.036463 3.0470548 31.736471 0.47531408 -8.286309 20.642937 -7.843488 -4.4339466 9.23478 -14.6778345 2.470867 11.1844425 -13.066187 0.23345709 9.6008 8.646891 -1.4394275 -15.450921 1.3780361 9.251207 -22.341736 8.802109 -0.26299262 -14.0366745 -35.570225 22.491047 -1.0527205 5.24291 -20.427996 -14.481801 -11.382967 6.415923 11.852048 -5.222173 18.15851 4.934658 16.458572 -6.744341 -3.1108599 -0.049084995 -1.0191398 7.7525005 -4.327938 -9.726674 17.402668 6.1352587 0.78219444 -7.871675 20.217218 -2.369252 -27.99586 -1.0726666 18.92291 8.467081 -3.3552914 2.386201 3.097672 10.713763 -15.728004 12.889459 7.604898 -3.9335515 29.624723 -19.89114 -8.217059 11.357222 20.785961 16.52595 18.68961 7.255621 -22.578138 -7.5991206 14.076596 -39.853912 33.93995 16.327251 -25.661171 16.640589 -0.027645286 8.989419 -26.427553 34.81895 42.938423 9.047665 9.941489 -7.455598 32.409294 28.360626 -16.94545 -0.79765964 7.2326107 9.163486 44.42794 -15.637906 -15.755953 33.304653 -26.300106 4.1077046 17.28705 8.739908 -19.759092 8.736036 0.26086694 10.690553 37.687122 20.246696 40.46884 -9.34596 -37.8742 2.2032304 -18.123274 -1.0421822 11.974851 -5.352359 56.5149 16.301888 -23.387909 -0.3963169 16.54483 23.488659 16.548552 -3.9298089 -6.8953266 0.6050007 26.56093 26.544357 -6.646749 -4.660989 -22.008738 4.619781 -20.056293 0.68043876 1.7543044 -7.872583 5.303395 -15.996403 7.510135 -1.6644866 13.563231 10.883195 5.468863 13.766563 2.1494741 14.323458 3.871396 1.972478 4.6653185 5.0335526 1.8416054 -3.2829463 11.214912 28.007782 10.4962 -1.7858926 -4.4519815 1.6903434 -0.84597063 16.139896 4.0593996 -5.665985 -15.2623625 -8.152087 -10.633332 17.326294 -4.268469 0.45817727 9.437687 -11.936216 -4.549184 -1.3191707 -1.6412674 19.549625 -8.657174 -19.427935 -19.665215 6.956956 8.992061 10.520372 -0.18269773 5.2509904 5.1626096 2.850993 -4.931424 3.0223067 21.33927 -2.066021 -28.674774 -12.850876 -6.401207 -2.0142903 -1.1562743 -5.503202 16.971687 5.1337457 3.837857 -14.360367 -5.6350217 -4.916365 7.4638505 6.8433366 -13.285784 12.220233 12.916809 16.838432 0.49751705 -29.577702 -12.660638 8.252195 -14.698463 -12.996903 4.7099113 -3.0023606 4.0312247 -7.938129 14.119365 11.951345 21.31051 -4.6029415 2.3987567 0.27201572 2.859049 2.3234107 30.829811 27.804115 -3.827149 -13.643512 14.997555 13.679927 -0.14959294 -5.542708 5.3376427 1.446439 20.011005 -18.410555 -12.104471 -8.047878 25.117262 7.018659 10.653305 -12.755215 35.316208 -3.852803 8.499886 -31.16002 -5.405192 -7.8044086 16.955606 7.738466	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-beta-D-GlcNAc joined by a (1->3)-linkage with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc, an amino pentasaccharide and a glucosamine oligosaccharide.
4099458	-1.5347803 2.9766061 0.85012925 -1.8879458 0.4385683 -6.3788185 -3.3174064 1.9602696 -2.9192214 1.367754 4.1770625 -3.40095 1.3104454 2.703556 1.4366552 -1.6929917 -0.8252481 1.9820108 -4.995532 3.006493 -5.653208 -2.6339617 -2.058159 -4.608913 0.15893435 0.565675 0.26054507 3.4617198 -1.5564258 -3.01021 -2.4613607 -3.8500578 1.6535516 0.7327883 1.2002928 2.1486652 1.597219 2.4453895 -0.08229865 3.485502 -1.7280954 -2.0074444 0.9026706 -1.4831762 -2.130267 -0.49588776 3.9253905 -0.12625486 -1.8187457 2.5842526 5.4339952 0.48225558 2.8298213 2.3399706 -0.26941162 -2.6287527 -0.2179355 -3.7871008 -4.0486865 0.25370157 -1.7070603 0.567343 0.3166133 0.59859645 -2.3289034 2.9516578 -1.5143669 -0.7587713 0.3365937 0.39036494 -0.33123755 3.6040277 -1.6380157 -1.2234228 -2.3517253 0.23235735 -3.1490955 1.4720817 1.5672015 6.3399835 0.7390754 -1.774635 0.64254737 0.96108556 -1.4296308 -1.1199596 3.295971 0.5537782 1.1935009 1.4776254 -0.6536319 -0.8843255 -1.505627 0.33940795 -1.7828484 1.4211327 -0.959988 0.3348737 -6.198797 -1.2054449 -1.3568704 -0.74682623 -4.219899 -3.1795282 2.1186166 -1.2531422 2.4332721 -4.0800695 0.23339823 1.2100651 0.036295876 -5.4199414 -3.2085726 -0.06455739 5.33504 -3.0538306 4.6641855 0.44601676 2.6774466 3.917889 2.5976057 -1.3455353 -4.875192 -0.26148877 4.3582807 -4.5367928 3.3671467 5.03122 1.7661521 0.87028056 6.6226 -0.44976535 -5.7316594 1.6752881 4.442041 2.1487153 -0.8906877 -5.4651074 2.8714585 3.3783286 -2.28609 -0.28502965 1.619034 5.5458245 7.698198 -4.053458 1.1870518 1.0414648 -4.03026 2.478169 4.287623 -0.13979739 -9.669669 -0.657652 0.12877901 -0.5789115 4.192401 -0.17319918 1.3377278 -4.069018 -1.866119 1.9468249 -1.3551322 -5.2911477 3.0881135 -5.686513 5.2217607 1.7075317 -2.5968552 0.09263934 -2.2002068 0.76085144 2.947785 -2.246098 2.8362782 -3.028596 3.4651508 0.54776686 -2.6533458 -4.7218924 8.254419 -0.07229307 -2.6793647 -0.51092136 3.7783737 -1.6576099 -5.6669645 2.710148 -0.21219134 1.2925435 7.1478615 2.4173138 -0.7616627 -2.3098671 -6.1465554 0.8528281 1.839538 0.24117616 -0.76302564 -1.5865644 -1.0109715 -6.250581 2.1582685 1.0479658 -0.29815325 0.8586784 2.0840366 -0.54661787 4.573649 3.4595013 -1.3798018 4.3925757 0.17194948 0.19841714 4.207178 0.5445184 -3.8833132 1.2736715 -0.4891206 -1.9005308 1.291515 -2.3372567 -2.9986808 -1.6593877 -6.8595014 -0.11865357 2.099878 -2.6600518 -0.110343084 -0.047046326 -0.4587608 5.3151655 0.38940835 -1.4331491 0.533781 -1.2998382 0.753168 -0.36784714 1.4985132 1.2214702 2.9900067 -2.8733845 -2.8454022 -1.4510546 0.7254132 -3.2971568 0.20515054 2.0302444 -3.6677985 3.699265 2.4010835 4.2603283 1.0689987 1.0127836 -4.2714148 0.37395436 3.4271402 -6.6508536 2.551552 -3.1695511 0.14564742 -1.972438 -2.4838715 1.1774005 -3.4198577 0.4505583 0.8556922 0.930161 3.0631893 1.2140032 0.5212282 -0.020129725 1.5195932 7.0818872 7.8536806 -3.116912 4.1542616 2.6476414 -2.4826913 -2.7562914 -3.1882987 -4.957904 -5.939531 3.2173479 3.723744 -2.8649864 2.1734536 0.41927195 3.9809024 -1.3855156 5.0626407 2.5282693 4.158874 -3.5184126 0.72540957 -1.6836424 -0.2534599 0.44133186 2.7764769 2.3873184	Tryptophan zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. It is a tautomer of a tryptophan.
45266601	10.48048 20.717813 4.6071854 -6.8576765 6.004255 -23.371471 -7.781152 15.688011 5.4803333 16.191118 16.442503 -12.332676 -1.393923 11.12488 8.423047 -10.366172 7.002986 -1.7310827 -28.877115 14.13104 -22.831066 -19.683546 -21.263592 -15.049088 -16.417334 7.181776 3.9601266 17.203993 -7.74221 -16.220322 -1.3237482 -2.1196237 2.8571765 16.053968 18.808193 6.482046 5.2627716 17.445951 -1.1461754 4.613428 -14.696983 2.5475652 1.4294615 -7.2787476 -14.165902 0.6481466 10.021895 -2.6945443 -5.696736 6.4599986 24.283226 -3.9133673 14.408047 8.685208 17.72768 -3.125622 3.024197 -2.1918626 -9.992278 -10.833372 8.76908 -11.075357 7.196322 12.103428 -4.2157927 -0.72990245 6.476364 2.8123088 3.2988768 2.5147974 0.050129164 9.177717 -19.268953 4.894532 -1.1474526 0.9148157 -17.44463 6.7252965 7.1349707 6.5478477 -7.458442 -11.639947 -0.5525258 7.26557 3.302838 -4.439154 12.736637 6.5829706 16.613308 -8.522787 -3.9518163 -1.4915363 4.4864206 4.5419908 -8.488142 1.5845851 13.776084 -2.4430206 1.535816 1.8038057 7.908555 5.6679606 -11.193983 -1.2181104 0.8741199 -4.79194 0.31158087 -5.120734 6.101158 20.44964 -18.344135 -5.6757207 -10.433388 -0.808534 17.285418 -0.8191959 -0.96901685 -1.5539033 14.727704 12.229427 18.130928 -4.434055 -24.805202 -0.9789437 13.372835 -23.042463 29.141256 14.532074 -1.9112056 21.192732 13.102186 2.7310803 -18.974783 18.092396 25.495766 4.05586 7.962286 -0.37862742 24.244034 16.967926 0.60162616 -6.596448 4.356567 16.739265 25.548042 -20.668776 -3.6666026 24.509314 -21.602444 3.476642 14.695637 -0.2770257 -22.404112 0.85514003 -5.426937 3.4033458 18.178759 19.157005 19.890654 -11.410205 -12.2269745 1.7796702 -21.338041 -10.6264105 8.5062475 -13.406674 26.163452 10.4110775 -19.78483 -3.2893493 5.9499846 10.676969 12.148671 -6.803519 3.0396311 -7.1344347 19.623947 10.107673 2.7853022 -2.9282312 2.813063 0.7317074 -7.250377 -4.4841747 11.938325 -1.8595692 -4.9363365 -1.6955843 1.6095295 -0.737167 15.925637 11.243944 2.7180285 -2.626031 -9.522118 3.9591603 3.4549546 -4.494116 -3.7589228 -1.367074 -7.5693593 -14.002837 11.421554 18.94091 1.6214789 5.9953356 4.366752 -3.503098 14.113458 15.748181 2.7623973 4.014928 -0.9594234 5.1186347 -0.17823231 11.268946 -4.9979925 7.038647 11.380074 -2.0112648 0.2838494 -10.823831 -9.201064 4.9790235 -14.532915 -13.23447 -2.5690475 -0.5288927 2.1288161 -3.4110222 -1.8646386 14.189118 -3.397849 -8.257761 2.545797 3.3399098 17.033367 -4.742923 0.17450953 -6.2862434 7.3343167 -1.3239787 -3.2055163 -6.844909 9.922102 -2.637137 4.071568 -4.593332 -3.8933167 -3.5850058 13.411693 9.734899 7.353008 -0.1593266 -2.4341674 10.23247 6.632645 -20.164024 -2.853439 -5.0621986 -3.9422412 -6.5340242 -5.7889977 -3.1539419 3.137807 -6.190716 5.230504 3.6906567 9.209576 -4.4089837 1.2127242 7.9827056 13.208755 1.2936755 22.68214 -0.3182614 1.2676568 -12.021194 -1.1277506 3.30137 1.8724389 -8.362745 -9.517115 1.7180812 13.676588 -11.4823 -1.57967 -6.685745 6.2631316 -4.989287 15.598429 0.77470124 16.02798 -5.272569 2.809693 -17.748777 -1.9970851 7.59079 4.285127 8.644338	Cyclohexa-1,5-diene-1-carbonyl-CoA(4-) is tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cyclohexa-1,5-diene-1-carbonyl-CoA.
5460804	-1.3169376 2.106339 0.03401582 -3.1463141 0.8297587 -5.9251313 -2.085803 2.1702917 -3.154152 1.4068019 4.521392 -5.0094404 1.0890348 2.3450162 1.3310882 -0.8649663 -0.73106116 0.97546875 -5.128129 2.2268488 -4.4678326 -3.184321 -1.5219041 -5.161802 1.166889 0.72843754 0.38538924 2.911631 -1.7265534 -2.229008 -0.6083078 -2.7349052 1.4738456 1.8715612 0.1543044 2.5544286 0.9002611 1.3612226 1.0719577 2.0774562 -2.3031263 -1.0757606 0.8348609 -1.9747336 -2.387776 -0.5380604 3.4755218 -0.28756574 -1.6167535 3.8835475 4.3326435 1.2966211 1.0735389 2.1878865 -0.14107564 -0.34714702 -1.2041484 -1.9903426 -1.74184 0.10743989 -1.6372145 -1.308473 0.5380378 1.6087705 -2.0006654 1.8054795 0.4475698 -0.7526872 -0.1960823 1.7388812 0.6769978 2.0173187 -0.6771279 0.6214223 -1.8445086 -1.1573632 -2.7267747 2.4743392 1.8421354 4.1571527 -0.4124502 -2.4914987 0.4844275 0.5900478 0.5126061 -2.0790563 1.4927385 0.75175124 2.8172855 0.32377887 0.10057354 -2.4792647 -0.77603763 0.5602734 -0.8323945 0.8053346 -0.05304347 0.15828215 -5.012791 -0.596479 0.16919911 -0.80569696 -3.895907 -2.7084248 2.2505891 -0.039131746 -0.4637633 -1.7075595 0.40654644 0.531242 -1.8598986 -3.5073333 -2.4989727 -0.49516138 3.2025023 -2.1560068 2.945653 0.72248095 1.8195906 2.858146 0.91694033 0.19717085 -3.988984 -1.2288347 3.3862026 -3.2831357 2.7420356 5.618437 -0.05883707 -0.65743893 3.7376215 1.3954812 -4.328639 0.5605376 3.3479526 1.630453 -1.039264 -2.2322702 4.260188 0.46906856 -1.1427166 -0.14069146 1.3589973 3.9785028 6.895343 -4.8766737 -0.08697465 1.6058176 -3.4543438 1.7577579 4.101196 -1.6886021 -6.860448 0.47266364 -0.572699 0.9658798 3.6692114 1.3764405 0.9603528 -2.5906339 -2.2345228 0.3328504 -0.76462245 -3.1525745 2.7182412 -3.2789664 7.1204863 1.6694307 -2.4665961 -0.7749065 -0.40075254 1.5425268 3.1605768 -1.3460331 1.1813368 -2.0514429 5.5334067 0.4483765 -4.4229474 -2.829891 5.1738772 -0.7489308 -4.764662 -0.17823006 3.247871 0.60464936 -3.818668 0.555307 0.2862805 1.79608 5.163961 1.8735672 0.190273 -2.4995308 -4.2865825 0.428981 1.1093051 0.78068626 0.6731413 -0.8608931 -1.8591948 -3.9852936 0.5506808 1.4137672 0.08114505 -0.30489743 1.2141064 -0.66050243 3.6959395 2.5083601 -0.1665138 2.6790376 0.42263997 0.2286076 2.440148 0.92085284 -3.4819343 0.83455366 1.546125 -2.0000298 0.6371529 -2.1087644 -3.5168478 -0.07229094 -5.3195558 0.34156114 1.3093325 -0.45277184 -2.0210588 0.7824664 0.55472326 5.4584417 -0.77597314 -1.5436215 -0.06767343 -0.097790405 -0.30184644 0.5718097 0.3081037 0.13753104 0.794342 -1.1056535 -1.3168955 -0.14842378 0.49944624 -3.1856856 -0.37620756 0.073113486 -3.9369407 2.2306218 2.0949106 3.7740235 0.29596162 1.5290431 -2.5258522 -0.26874268 2.6075785 -4.220593 0.9723609 -2.1548727 -0.19534373 -2.5029724 -1.6539024 0.963393 -2.541984 -0.08868675 1.7023319 0.37728965 2.847693 1.3548379 -0.050928682 -0.09448693 0.14635338 4.676675 6.282607 -2.1626282 1.2486185 2.4639008 -1.2392483 -0.89578384 -3.7350764 -3.5758364 -2.7787733 3.0913448 3.9165015 -1.6558987 1.7141241 0.50747645 3.8706107 0.21846257 3.8881128 0.27108067 3.3604717 -2.4075117 -0.19819067 -2.9967012 0.9506742 -1.0247357 2.3234603 2.2048583	Tyrosinium is an alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. It is a conjugate acid of a tyrosine.
65733	-0.06541403 7.797958 -3.7567651 -3.2288775 5.689049 -8.364344 -10.723777 3.992542 -6.1729207 4.7871566 6.826841 -8.507803 0.76940817 9.563198 5.785905 -4.145677 1.9344803 0.8928503 -11.545266 3.9766834 -4.9195824 -2.01414 -0.651312 -5.3006616 0.684533 0.27418068 -3.4156742 5.5817795 -1.3605025 -6.985907 -1.4517124 -1.1357205 3.8807082 4.306535 0.29904264 4.4843225 2.0005698 2.7989783 2.1931274 -2.1956475 -2.89402 3.449837 2.654169 -3.073573 -3.531172 -1.0110121 9.558034 -4.5570574 -1.1631942 1.8153007 6.5133486 -0.44702506 3.7463186 2.156538 -3.9295936 -1.1541331 -5.2151957 -6.5854588 -6.501605 -1.4852415 0.8488418 0.109508745 0.26996666 0.0017720163 -2.3755326 2.0042186 -2.5083683 1.5570629 -4.4516125 4.2794285 0.98258615 1.2902626 -2.730244 -0.59259087 -2.4505813 0.043392975 -4.6882315 7.297414 7.7007246 8.193834 4.7675962 -5.0169306 1.7466451 0.8031141 -4.0278716 0.082056984 0.91571367 -1.6811774 7.0549393 -2.20198 -2.7563272 -9.59899 -0.88449144 -0.10510616 1.7349371 1.8981727 0.20952953 -1.3332661 -8.551986 0.517385 -4.693216 -4.9030876 -4.4983206 -0.6612442 3.7641852 0.9290409 2.6223264 -5.0539155 3.7076254 1.4352515 -4.896439 -3.6444626 -5.6469936 -4.121468 9.916307 -2.6395936 6.4822383 0.93745416 0.826347 7.8856564 3.8731322 -4.4478106 -7.5126286 -1.0041872 10.096147 -6.410864 7.302215 5.967127 0.5476677 1.8686789 5.3294683 1.0580064 -7.7851305 1.5737268 8.011219 3.8606944 -3.3247132 -6.448701 0.036038548 5.106071 -1.6060674 -0.26853138 1.6557506 3.763679 10.989764 -3.35518 -2.565159 2.6957033 -8.129511 1.6661314 12.741175 -6.302151 -13.708575 0.51228744 -4.8583636 0.09891766 3.1398997 -0.35166 1.061167 -10.03252 2.6873536 -2.5782151 -5.559189 -3.1889162 7.846452 -3.7378116 11.958373 4.596175 -1.2571056 -3.4609704 -0.03624021 -4.428431 8.643354 -0.582098 6.61352 -2.780804 4.847717 -3.1140165 -4.5653615 1.0053201 8.255114 -0.9812885 -4.7433453 -6.285765 6.154435 0.94254327 -9.462632 2.932728 -1.2679205 -0.7821859 12.581875 -3.4384525 -2.6170878 -1.9180667 -7.37602 -3.0556614 1.605509 -1.2904524 -1.2588147 -3.311117 3.108993 -12.398202 1.3778555 1.7452376 1.3788443 2.423249 1.3421884 -4.6901975 10.73824 3.0373816 -3.2377472 12.206048 3.617282 6.134887 5.9227095 3.5694299 -1.0384068 6.2852855 -2.5950842 -5.208934 3.8107789 -15.313861 -8.26249 -4.813692 -8.65073 -0.102304645 7.7429686 -6.540477 4.0964813 -5.006621 2.9531076 12.313571 2.9044976 -2.5705676 -3.3869731 1.2498231 -2.0631232 0.08020006 4.2412915 -1.530193 1.7559319 -8.099816 -4.3734546 1.6671898 -3.0315356 -2.759578 5.4406433 -0.34669027 -3.5466185 3.8474417 1.4868621 8.113877 6.898834 -0.50732404 -4.143259 1.3757347 3.199041 -3.8887384 -0.18080625 -10.769506 -0.5667316 -2.722352 -7.8617544 7.041856 -6.017919 -1.0989017 -4.0495515 2.7667007 0.062951975 7.6456695 2.1947145 0.40050185 3.1296914 8.709957 11.619803 -6.247284 6.581258 6.3064394 0.58188164 -0.9502019 -4.1059866 -9.820715 -2.4446495 9.002297 2.8372152 -3.2655976 6.733797 -1.5122817 2.0633748 -3.0958633 1.6683931 2.3433042 5.731006 -3.4952765 2.9221642 -4.2421303 1.3718327 2.892435 -1.0861065 2.0040357	3,7-diamino-5-phenylphenazin-5-ium is an organic cation that is 5-phenylphenothiazin-5-ium substituted by amino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'safranin O'. It has a role as a histological dye and a fluorochrome. It is an organic cation and a member of phenazines.
99486	8.237862 6.946196 -1.4661877 -8.820399 -3.4814115 -9.184715 -8.331593 3.3966672 -2.5422952 11.270513 9.206783 -13.441374 -0.07331255 8.228425 0.2809915 -1.9186575 6.7027965 -0.2443555 -13.135762 5.4922037 -12.966941 -10.164072 -9.291809 -10.977339 -11.44579 7.529853 1.459677 22.848179 -6.1262903 -9.710476 2.6729665 -1.2070737 -4.256204 9.9721365 16.179022 3.724618 -6.548062 13.792018 -9.1774235 6.4378405 -6.1482544 -4.5756235 11.309547 -1.9927979 -9.264787 -5.6828685 2.157209 0.49263 -1.4995112 11.223046 10.703221 -1.9193208 9.9455805 2.0243645 5.9074597 0.31648186 3.8439066 4.355508 -1.4198368 -2.2522864 3.7832549 -16.833092 -1.7643636 20.755638 0.35770625 -0.8309895 2.211457 2.7536001 5.431479 -5.029105 -5.9673295 2.3699064 -9.733851 2.8979585 2.3057067 -5.6769085 -3.78207 14.028459 4.76919 6.543882 -8.44565 -1.1515864 -0.24137996 13.289763 5.038367 -8.674319 7.5555496 -2.2580614 23.034578 -10.292235 5.031846 2.8796968 1.0467294 1.34069 -1.940142 5.716144 -1.260976 1.5413507 -0.29484856 4.79668 3.6208913 -5.9487586 -11.683217 0.62314194 -2.4420645 8.588211 -7.406574 -7.7248464 -4.2298803 14.961852 -12.271089 5.2739367 -2.454965 -0.6886045 5.5489845 -5.713232 -1.0030857 3.252921 9.969829 14.714891 12.20277 6.6938686 -7.426032 -2.2294855 9.306736 -22.324509 15.582711 12.689102 -3.5222645 12.204445 15.824569 -4.693946 -12.477595 5.109564 11.406637 0.13340488 8.100591 7.3758073 17.963135 6.0031447 -12.527576 2.2683723 0.040461004 8.460088 7.983478 -17.95646 -8.959653 11.992571 -11.023972 2.1974592 -2.3579137 -4.1943426 -11.254359 5.3440585 1.3970896 -0.9040516 8.495057 12.592814 16.812304 -3.2199576 -14.267748 3.535195 -10.92793 -11.194514 -6.574 -1.4102763 11.176833 8.791595 -8.112876 2.895669 1.799816 11.340665 -1.5951556 4.2995462 -4.836207 -4.8705516 8.962387 13.935635 -13.846033 -10.28841 -0.02848415 8.888176 -9.182579 0.6883418 11.594838 4.2058835 -3.3049896 1.5355456 7.2352314 12.308668 8.405644 17.12054 2.7282164 -7.1541348 2.268522 1.2073442 7.259666 6.886829 6.6312 5.7292085 -1.0675386 -1.052172 10.041668 11.025749 5.893425 0.6995685 4.4296885 0.14536239 1.9108136 6.873737 -3.3370728 -4.926603 -3.035309 -13.203442 0.719775 2.8601584 -3.816298 -5.4684677 4.8240113 -2.0330374 2.3702154 -1.775689 -8.812888 3.6982863 -13.281565 -5.1570687 -7.816932 2.2325785 -6.005946 13.100724 0.407257 0.46509558 0.45104185 -6.457867 5.045666 4.087679 12.957651 1.151903 -2.56118 -6.8659835 -7.874501 -2.6096122 0.7152748 0.27536613 -2.6915257 2.7512307 0.93933904 2.9578164 -6.0826764 -0.9880811 7.0906816 0.5743215 -3.139258 3.801293 0.54941994 5.2204156 9.902687 -8.643324 -3.648549 0.7312709 -4.487565 -1.0583911 -5.895625 -3.1590762 -0.40320268 -2.7098815 1.5086591 -7.9354687 10.7373495 -3.2968512 -5.6100597 -6.8067 -3.8232455 9.04357 8.86968 4.019913 -3.6061134 -4.6453834 4.392002 -11.034882 -15.051733 -3.8092186 -2.6262472 0.48132387 8.211985 -4.56873 -10.236809 -3.1027768 14.032432 8.250825 9.704575 2.3842888 17.047335 -2.1112518 -2.3013964 -17.988832 4.578387 -3.56235 3.5081732 8.64568	Cholesteryl myristate is a cholesterol ester obtained by the formal condensation of the hydroxy group of cholesterol with the carboxy group of myristic acid. It has a role as a mouse metabolite.
6326961	-0.20181537 2.0119724 -0.10205452 -0.27747947 -3.2635403 -2.4976835 0.8138726 1.1482283 -1.223912 2.1474304 1.2189345 -2.1880903 1.3170402 -1.7146465 -0.015781939 -1.6945299 0.5591904 -0.3856824 -3.5357618 2.206446 -1.8875455 -2.7302043 -1.2741729 -2.827575 -2.0620022 1.0099728 0.48567516 1.7575715 -1.1801643 -3.4398894 -2.3122458 -1.1496164 1.1421881 2.8538017 1.2891134 2.0789382 -0.29715177 1.8476449 2.0942566 3.9226215 -2.1920774 0.64347297 0.3276358 -0.065674156 -2.2580345 1.5607693 1.3304517 -0.46906814 -2.5066662 0.0028719306 3.2589033 0.729445 0.39483315 1.9662565 2.4343452 1.5841272 -0.1563517 -0.5519852 0.09023761 -0.45729396 0.53899115 -1.660408 0.35178307 1.5341094 -2.731059 2.1267426 1.630033 0.6115675 0.5827167 0.98840415 1.741053 2.4077392 -2.7516432 -0.27741563 -1.1004721 -1.5246534 -2.0401297 -0.2087592 0.49988765 1.7626581 -1.7254295 -2.7182071 -0.42345327 1.9141289 1.2663691 -2.103001 -0.72769195 1.3570149 1.0593371 0.29305074 -0.14991331 -0.56329316 0.60485655 2.042895 -0.8053348 0.78319144 2.1849394 -2.4525895 -1.6969538 -0.85025346 1.7830032 -0.4014023 -2.1691916 -1.4451855 -0.67400074 -1.4037008 -1.0790719 0.55494857 -0.21863872 2.4730594 0.041638494 -0.40252522 -1.8172286 -0.11890085 -0.03731569 0.6190314 0.66085464 1.1186982 0.8581737 1.4523592 -0.5446121 -0.52929324 -1.8072913 -1.4709052 -0.82580507 -0.7813708 2.7356448 2.8458803 -0.52096653 0.8907215 1.9933265 -0.080237046 -3.2451942 1.3705873 2.359063 0.43022096 0.66972494 -0.41469026 4.7162905 0.09412724 -0.062581845 0.61781335 -0.39591962 2.374943 4.0374327 -3.64192 -2.0436716 2.2766223 0.46961147 0.5750483 0.6904978 -0.84696466 -2.2215583 -0.331139 0.5802914 1.4130083 3.9231336 1.3920314 1.5267341 -0.48252606 -3.088296 0.8809705 -0.70483476 -0.46878392 -0.0823375 -3.2588332 5.04694 2.5848513 -2.9332643 0.43189391 -0.13423584 1.1163731 1.8614115 0.2517223 0.6492563 -0.07449593 3.9198396 2.6404092 -0.9737453 -2.0393956 1.4235575 -1.4346635 -3.0966563 0.50451684 0.40621734 0.94939077 -3.1261888 0.98061347 0.78618646 -0.026776962 2.9529445 3.0488727 2.072706 -1.0020196 -0.6224171 1.3193511 3.125497 0.7914353 0.8529831 -0.7054571 -3.1491742 -0.98029727 1.2821647 2.6518056 -0.8119583 -1.1660919 1.6284468 0.09254938 1.7463005 2.246031 0.83988255 1.3882335 1.4486287 -0.119119026 3.8434315 -0.16584893 -3.1330814 0.07477777 3.0162861 1.0018368 0.57060355 0.7179813 -1.713321 1.8660768 -3.9722843 0.21586332 -0.3373443 1.2863119 -1.1631181 0.71557903 1.4756349 2.6110365 -1.6239061 -0.2446528 0.48185664 0.19466226 0.467988 -0.17669734 -1.5621856 -0.6437595 0.6853813 -0.7102387 -1.4437957 0.59611684 -0.09868528 -3.0262444 0.3190208 -0.0854753 -2.8579483 -0.63461185 2.5655124 0.7818785 0.5806388 1.8632584 -0.28979695 0.18716073 1.2697564 -1.4715536 0.34884745 -1.0874144 0.06750461 -2.4603162 -0.811865 -0.9702686 -0.5575422 -0.42792717 1.571128 -0.24927281 1.8780035 -1.5872264 -1.2064133 1.6167006 1.4796149 2.1516676 2.0110433 -0.74425054 -0.6399567 -0.6297652 -0.9681314 -0.9577338 -1.1960503 -0.1528905 -0.22445802 -0.67864263 1.8760531 -1.215597 0.05806876 0.98333913 0.5578956 0.9696892 3.8697736 -1.6403905 1.2122333 -1.7111254 0.6843042 -1.1125206 0.553823 0.25108775 3.1088579 0.88553977	3-[hydroxy(oxido)phosphoranyl]pyruvic acid is a member of phosphinic acids. It derives from a pyruvic acid and a phosphinic acid. It is a conjugate acid of a 3-[hydroxy(oxido)phosphoranyl]pyruvate(2-).
129656953	-0.75959456 3.1149259 1.2051009 -6.3181014 1.7479366 -8.53046 -0.8377168 1.7694228 -4.426945 2.128659 3.9354606 -7.791273 1.066274 -0.7695811 -0.41388178 -2.6632793 -0.7637253 -3.4007196 -7.904759 5.075625 -7.9072795 -5.2218666 -4.2245703 -8.988751 -3.532754 4.981128 3.5890145 6.229476 -4.5875945 -8.186575 -0.8619746 -3.249404 0.117964394 9.308244 5.1290607 4.3550553 -4.919653 5.809194 0.8575382 9.002302 -0.60189646 -1.5960763 -0.66487956 2.2820055 -9.250122 -1.3508661 1.27338 1.757592 -1.9851573 5.52333 5.065166 0.6240942 1.1914759 4.792871 6.9907923 -1.8142908 4.6051555 2.389831 -0.50145954 -2.9715583 -2.8062665 -6.4450803 7.204811 8.966651 -6.225359 3.157561 2.6854284 3.458402 -2.613181 1.0794659 0.6307124 4.9277062 -7.522367 -0.044896692 -4.0306816 -0.35194418 -5.090665 -2.5661035 -0.23653913 4.019326 -8.86207 -1.402772 -2.7710013 6.7593055 4.296948 -4.678407 -1.9299726 3.9880905 4.007567 0.87100005 -2.0187843 2.8742838 -0.10314797 5.6958537 -0.897568 0.3899088 -0.41948056 -1.7264926 -1.6856666 3.2826815 1.7677854 4.664217 -0.99502283 -1.6255078 -1.3537551 -2.979335 -2.0486138 1.5791014 -1.6620094 7.3641386 -5.186698 -4.412189 -7.4718213 1.2022628 -1.5820612 -3.6033895 2.1932504 4.5713387 4.1367426 5.6598654 1.9843041 2.2025614 -3.156057 -1.1825665 3.7118106 -6.3464184 10.855017 7.3580785 -2.2426724 2.101811 9.374107 1.1616594 -5.6289635 8.528993 3.468163 -1.8891704 -3.3540916 0.49723768 11.185244 0.7550508 -1.2529022 -2.1965373 2.1259677 6.9037514 9.757724 -7.7296953 -2.0756552 5.818651 -6.501964 0.64896846 0.14841247 -0.27563748 -4.1616282 3.5944474 -1.304884 -1.4997675 2.7505224 4.1712914 7.1632624 -4.266284 -10.127904 1.121487 -2.8002374 -6.962235 1.777705 -5.2870755 8.623219 6.121219 -5.143101 0.9994415 -2.8077517 4.9659867 0.382461 2.0341995 -0.12595922 -4.176426 12.651828 8.738948 -9.768032 -12.53401 6.1018977 -2.3958516 -3.2018204 2.7360137 6.4783297 4.2500863 -4.361421 -1.7478411 4.7828646 5.9889774 7.125714 6.008118 1.7707713 -6.1290116 -2.7908711 1.3000246 0.7886144 2.005837 3.6558874 -2.7654414 -5.1954327 -4.212139 1.80723 5.0549316 -2.741643 -2.2381716 4.8870635 2.4371455 4.954566 2.2710876 -0.6860946 0.22222364 0.800398 -1.3088617 3.7723067 4.6624265 -7.2890487 0.7723695 4.316593 0.27893937 -0.930636 3.9902275 -4.032043 3.444903 -11.6907835 1.2177031 -2.996086 1.7996559 -6.18282 5.2569766 1.8608309 3.59092 -8.320642 -4.023339 2.5089993 2.6527905 4.739705 -0.47753227 -0.09671677 1.1365572 4.1562896 2.462094 2.3867157 -2.223071 1.4078617 -3.8519068 1.9244527 -3.3364115 -5.005703 1.8451267 6.702855 2.0272217 -0.81804156 3.5922046 -2.750263 0.15071139 8.254737 -5.516971 1.094261 0.21895498 3.0026152 -5.0185785 -5.2214584 -3.057605 3.0299757 2.3058772 6.6750913 3.101551 8.725528 -2.9022696 -1.6953038 -2.0054681 5.4546404 6.390196 7.3605747 -2.1780877 -0.48653245 -0.114403546 -1.8630658 -4.061838 -5.129348 -1.1157063 -1.5667682 4.19541 6.9063325 1.2880613 1.2769612 1.6251125 3.803701 -0.57665455 11.671606 -0.17730053 4.883382 -4.5092535 -1.9797951 -6.6717653 0.12799619 1.2445542 4.802532 1.156971	Met-Ala-Met is a tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. It derives from a L-alanine and a L-methionine.
447416	9.523087 21.997202 -6.5917273 0.5676422 0.8834043 -21.7024 -1.2479739 17.182003 20.494806 3.4141502 9.929095 -16.521152 -1.1726909 31.736217 1.894928 -3.8682997 13.493793 -0.55299926 -41.027203 21.277115 -11.392112 -19.564476 -18.499195 -8.563387 -14.257378 -2.6736898 -1.07597 19.510664 -3.9750485 -17.030807 0.530934 1.873127 8.402417 14.187612 22.423677 5.8971243 4.1658535 14.181954 -6.770307 -7.3769197 -5.292919 10.693372 3.2183807 -10.39753 -12.812599 1.1025592 5.81815 2.4164765 5.1688204 6.6127534 16.80544 -11.312044 7.7671432 11.494324 11.329192 -11.017436 -5.556597 -9.502464 -14.562475 -4.2194943 2.2076724 -0.97894555 5.92571 14.543954 -11.711159 0.8428843 0.6046615 12.760731 7.196051 -4.3353205 3.676137 5.815195 -15.706852 4.6713314 -1.1625637 -2.7956429 -21.227993 17.716248 12.185617 11.389719 -8.265899 -16.116827 8.053286 9.187151 -7.116438 -4.559249 18.412592 5.1922274 15.783697 -16.590445 -6.1353083 1.5884104 4.8322396 3.856148 -9.14524 3.6994157 12.587672 -3.2058558 0.8808131 -4.0043654 0.83833385 -3.0131795 -23.844372 -3.3160777 15.369033 -0.12221579 6.2585807 -9.786567 0.26664245 17.581173 -13.051227 -2.4068377 -0.10772115 -2.4784105 20.019623 -8.0801735 1.0576868 -1.4420669 15.413148 12.181834 16.560696 -0.08480264 -30.801538 -7.647211 16.142931 -25.555262 28.783285 9.677642 -2.3234644 18.225765 12.050202 4.053192 -26.865637 21.803764 36.03507 3.6086354 20.26934 3.7739239 19.331903 29.362547 3.0727174 -5.866229 -0.20119253 11.243167 33.79703 -7.25202 -7.86212 29.74768 -18.829342 1.7107306 17.576937 5.4167485 -36.81218 -3.085613 -4.791279 5.857964 25.797201 17.716997 15.725542 -12.798733 -17.428646 -2.9392693 -35.38173 -3.2420394 4.8102164 -16.436201 37.222805 13.489768 -17.37776 -6.945975 8.432647 4.560065 17.782164 -9.366247 0.65255225 -6.2111464 22.404211 12.962275 9.121112 13.15374 -3.3578262 3.2694283 -5.790394 -1.0344459 12.030937 -8.705465 -1.6534995 -4.359706 1.4278826 -6.9782224 15.055752 6.6450534 0.9012969 -3.4572396 -7.384989 12.812544 -1.1220613 -8.90116 -7.924664 3.8316083 -2.4164662 -12.279225 8.873943 14.081616 12.776611 9.189714 3.4483988 -13.234013 8.156275 13.401855 10.76869 5.3767323 -7.2280054 10.381775 -1.6702313 8.908437 2.431079 9.007727 1.3739336 -10.836946 -7.8265734 -19.853033 -9.966851 3.8084402 -13.87219 -17.38432 -7.161261 -8.244773 5.0342007 -10.369321 3.146347 11.278475 2.4870899 3.570923 -10.024363 -1.5892736 14.914409 1.0072116 -5.067875 -6.975407 3.35925 -15.848928 -11.925096 -2.100719 8.03313 -4.8497577 7.028354 -5.146428 -5.153652 -2.1001718 9.965353 11.408341 3.5783322 0.16917032 -0.23478843 12.55366 0.42013764 -24.506075 -7.0676804 -2.2407577 -6.4774327 -5.354419 -9.543466 5.12333 -5.2243133 -6.686924 4.387823 -1.3552842 0.64410245 -0.23046392 6.6423335 5.7066503 5.925304 -6.358234 21.923923 7.063818 6.595549 -11.580386 0.990674 1.4572467 0.05222655 -14.22596 -9.189314 4.5537825 7.995792 -19.894854 -6.896445 -6.235615 12.786613 -0.78079224 -2.900092 -11.235907 29.057005 -9.220963 0.41435158 -16.855724 -6.8285546 1.1390936 1.1280401 9.286062	Thymidylyl(3'-5')thymidylyl(3'-5')thymidine is an oligonucleotide composed of three deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages. It contains a thymidine 5'-monophosphate residue.
10794638	-3.8603947 9.661344 -8.098145 -3.5053804 -4.9432044 -15.218538 -7.8269367 1.8822197 -4.7367783 4.9305415 6.047458 -13.855792 3.1268616 2.9813712 -0.61078566 -2.9362683 6.263458 2.3235536 -18.159647 5.902772 -8.783355 -11.407736 -2.4205508 -11.995894 -4.7098565 2.1832998 3.468189 13.153617 -7.679263 -10.412003 -2.0999093 -7.7006893 4.520118 12.974756 8.128131 7.3473005 -4.7141523 2.9415696 -0.3537705 5.935376 -1.9250312 2.8802643 -1.6922002 -7.8727345 -7.584381 -6.8344607 4.9206667 2.2212858 -1.3337941 9.517964 10.496444 -1.2912319 5.259067 9.134829 -0.29852474 1.7531359 -4.650376 -2.2170978 -5.0923476 -3.2517648 -0.43984035 -1.4957086 -0.21744071 8.484633 -7.5123262 1.6759247 9.355279 12.049771 -1.6473639 2.3073223 2.5765474 9.448624 -12.080841 -4.8649263 -0.022185005 -8.201859 -14.864958 12.762567 13.454053 16.949034 -1.0462822 -9.872203 -2.4149976 13.330428 3.9618099 -6.0271044 1.2376672 -2.5298674 16.937948 -6.765763 -2.3387687 -4.015573 -2.5082912 6.475802 -5.9509993 8.072093 1.9411653 -0.01695577 -9.777915 -1.5222346 1.6957554 -9.844286 -16.460978 -4.4173136 14.187499 -1.0260714 -0.7398604 -7.3897023 -3.1487694 11.641114 -6.034523 -8.445156 -10.897103 -2.222715 13.097398 -5.400177 5.7356343 2.8343809 5.5959024 12.656542 4.983495 -3.5243149 -12.179367 -4.4992166 15.226261 -15.561721 20.686907 10.176207 -1.23579 9.654427 13.409055 -4.341581 -16.8283 10.013081 20.237677 3.2799516 1.5442332 -3.2138171 14.093014 14.141103 -3.1001863 -6.6709166 -2.9341838 10.231133 16.844202 -11.779745 -7.5335255 9.982356 -10.39653 -0.8651436 6.8979373 -1.9778596 -24.49229 4.0199695 0.5783601 -4.822245 16.620708 4.559136 6.4411736 -14.339776 -11.20328 2.6192546 -12.047084 -5.721589 8.323309 -8.851528 23.308949 12.483184 -13.53538 -10.159306 -6.5057483 9.145226 11.102488 -2.6237752 0.25341883 -7.659356 10.376572 13.6852 -7.6055875 -0.60702753 4.8332105 -3.6338863 -14.546402 -5.2438903 8.87551 -6.343749 -11.499198 7.5797057 5.3576756 3.173135 14.4059515 7.509088 4.6456714 -3.6063352 -8.420213 2.7575738 13.870645 -0.115593895 0.9010789 0.632234 -1.7734575 -14.669912 6.170111 13.324405 -0.18048944 1.2170542 5.620237 -4.336865 8.290286 5.5058846 4.188284 8.026744 5.940546 -3.5078413 12.561677 4.1083555 -3.893933 -0.5467864 -0.45010746 -1.4262294 7.561365 -11.464749 -9.526678 -0.20550755 -18.240526 -2.5238929 3.444315 -5.022588 -4.0441685 -0.9852222 3.3066087 10.349516 0.6049905 -3.785365 0.06518468 1.1799014 2.9276726 -1.5140742 0.41196787 -5.3228593 1.858618 -7.5209274 -7.2949486 0.51452476 -0.9507107 -9.244444 3.6773489 0.92518353 -5.346239 2.4184244 14.664211 8.162703 -3.4494984 4.5648384 -6.286296 4.509846 9.2673025 -9.058133 1.8979269 -7.2785416 -1.2401952 -11.127329 -12.827635 1.008718 -9.085697 0.30656543 4.02184 5.5652704 9.154873 1.4573904 3.3536792 -6.510718 0.41998148 14.575298 10.04403 -5.552985 4.476953 8.115318 -1.2655631 -5.68062 -19.724495 -7.152601 -6.429897 9.745184 10.85693 -7.6976304 -2.1751933 2.6240046 13.4425745 0.31394958 6.6600676 -4.868152 15.19147 -5.185588 0.18180114 -11.668325 7.7131724 -2.9275968 3.6832726 9.850614	TMC-95C is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a S-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
119307	4.82681 5.680862 2.1784713 -3.2720664 -7.449568 -11.473244 -1.8609347 -0.5351472 8.587371 13.719727 9.163678 -9.085404 -7.0139422 16.53697 6.6585503 -1.344373 20.809225 -7.2885613 -23.70719 6.5174036 -6.123952 -19.470709 -11.710645 -4.4995103 -15.308878 2.962132 1.680789 23.119282 0.19492808 -9.08583 2.9606624 3.4439187 0.8140891 11.118548 21.738865 -0.28905421 -1.8794289 9.277033 -4.7154717 -1.0895219 -10.83871 4.8006363 13.273411 -5.8468256 -5.947738 -0.09738198 1.9451362 3.2353654 -1.4813801 16.03585 9.360103 -9.123257 12.247798 0.99509525 11.02895 11.131261 -3.8348086 11.988082 -3.7726161 -4.9755936 11.647484 -12.465691 -0.6461702 19.805174 -7.259416 -4.782482 6.060673 4.3790207 4.656667 -9.239502 -6.808457 4.9391804 -15.729221 3.2787657 5.744118 -6.0391626 -8.666725 16.726624 4.3702917 2.260472 -7.8614674 -3.099421 -3.498763 10.098166 4.903201 -6.2861013 9.553815 -4.573253 15.24642 -4.691533 4.6214724 -2.992791 -1.7091525 3.032884 -1.1000448 3.5341506 5.361988 7.4974747 -2.9006407 -5.596691 7.147392 -9.532178 -12.064814 1.9995391 9.835593 10.159696 -8.656981 -6.060895 -1.1513028 13.618924 -13.800733 8.245548 3.2084491 -5.5780706 12.552063 -12.427357 -3.6155505 1.9323653 11.893962 15.112398 8.540654 6.7502513 -6.5367103 -3.116884 10.825407 -24.92923 18.2958 8.423056 -11.093618 15.373218 1.9299194 1.6099176 -17.503494 11.292683 19.913061 6.6630096 6.280874 3.755144 20.58521 15.487372 -14.90179 -0.37859344 3.8761837 8.45395 13.790298 -16.059103 -13.144034 13.990228 -15.348052 1.512999 -2.5606399 -1.4551834 -14.733652 7.742587 6.4671316 1.6752374 12.943808 12.349493 21.663359 -8.064555 -15.654605 4.463738 -10.665774 -7.0080547 -12.540359 0.98082083 24.35917 9.679609 -13.320119 -4.3299704 8.058698 15.675887 3.0530415 1.2019975 -5.420766 -5.1578093 7.0996027 16.04094 -5.6918006 1.4767737 -8.423334 4.9806967 -13.514392 0.18596111 7.2673564 -1.4024467 -3.9692879 -3.4802938 3.268226 0.7593342 10.58267 9.934184 6.2188253 -4.731634 8.764295 7.750824 8.77408 -2.0295608 3.167302 7.0980864 5.0565233 3.7232816 8.851488 14.855007 5.4378257 3.8300257 4.29442 -2.066242 3.1472266 9.00385 1.2803903 -0.49117368 -11.9566965 -11.300717 0.9495099 6.5707536 0.7922561 -1.9842423 5.625063 0.0799518 5.162022 -4.8056555 -6.189465 4.8376937 -4.1594176 -13.710004 -9.869519 4.8836427 5.235339 9.589065 0.47808236 2.5791712 4.6897073 -2.4434419 0.05309195 4.261347 10.941975 -1.733016 -11.219442 -15.554793 -7.688749 1.8858778 -4.8806973 1.0795486 -2.3214846 2.296135 -1.300861 3.0223882 -6.7962785 -4.7119775 3.2018836 4.4306626 -5.0479507 4.890514 3.6026936 12.268159 5.006949 -12.966459 -2.03708 3.1130505 -12.701849 -0.5658572 -5.727711 -0.8178217 -2.9756827 -5.597688 7.6533575 1.7500823 11.507834 -3.8134272 -0.6447166 -3.3891428 -2.6555586 10.392475 15.945151 7.538387 -5.423303 -0.8546554 1.3823115 -3.5291462 -13.203478 -3.2793608 -2.4187403 -1.8260456 4.077205 -11.066594 -16.449217 -3.8380055 18.67271 9.412425 8.6631 -3.7584207 24.66752 2.8398883 -3.8313217 -22.063377 1.233588 -0.8425573 7.2924666 7.706455	(20S)-ginsenoside Rh2 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a cardioprotective agent, a bone density conservation agent and a hepatoprotective agent. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a ginsenoside, a tetracyclic triterpenoid and a 20-hydroxy steroid. It derives from a hydride of a dammarane.
3866	-1.4179989 3.5796635 -1.6783202 -1.6769092 0.08025359 -4.7208014 -3.141154 1.3750788 -3.8493624 1.2699194 2.4860437 -3.2654274 0.28499788 0.893366 0.5999865 -1.1169605 -0.38018322 -0.08326475 -4.599792 2.9105978 -2.8454986 -1.5846784 -0.18779242 -3.0561252 -0.035692804 -0.18129307 -0.56701726 1.545416 -0.90598786 -3.420889 -1.1800618 -1.3678908 1.416827 1.6836507 0.008462992 2.4845674 0.6897325 1.157406 -0.34781277 2.2432995 -2.9442098 1.900389 1.4617528 -0.87753373 -3.1372628 -0.81124574 2.4776273 -0.70712453 -1.8145653 1.3823947 3.5675135 1.3001313 -0.042078972 0.33480498 -1.178579 -0.14960799 -0.56869483 -1.5218496 -1.8882213 -0.63079417 -0.7986441 -0.70256984 1.5295771 2.3289368 -1.8148724 2.6613119 0.10520722 0.51511854 -1.3539784 1.5645844 0.2966649 3.6216972 -2.091987 -0.0019340664 -1.3757173 -0.80348706 -1.5595956 2.2193177 0.83495426 4.0468626 -0.06977865 -1.9441748 0.615731 1.1483908 -0.69878936 -2.2473655 0.78090906 -0.5562187 3.3866954 0.62109345 -0.7261998 -3.772719 -0.944082 2.510727 -0.19970721 1.497172 -0.65538204 -0.50938654 -4.605193 -0.39282447 -0.05773573 -0.73639196 -1.9409994 -2.181652 1.5257313 -0.3901626 -0.7051879 -1.3020067 -0.1581791 -0.236958 -0.44418472 -3.7349613 -3.0293663 -0.87367654 2.4480925 -2.0625286 2.9261491 1.3882877 0.037279397 2.3516352 -0.7385988 -0.52720565 -3.396336 -0.7000819 2.945068 -2.3162699 2.1942186 3.6644385 0.22682488 -1.1985538 3.458892 1.1685652 -3.381134 1.4551237 2.7711143 0.7901773 -2.4716015 -2.5780559 1.7347606 0.24325451 -0.9349012 0.25485796 0.5805134 2.2054594 6.953885 -3.710666 -0.9562706 1.2599514 -2.5997689 1.2715905 4.4581246 -3.5140278 -5.3206997 1.3660021 -0.03718759 0.83892107 2.604897 0.15215272 0.54887664 -3.7752795 -0.732393 -0.66286856 -1.6776811 -1.6413127 1.1334163 -2.0925198 6.6887484 1.8333354 -1.1071503 -2.179601 -1.341878 -0.5651171 3.26445 0.3820195 1.6011989 -2.3350534 4.520177 0.62430584 -4.4649673 -2.4653468 4.4406815 -1.0786127 -3.8246946 -0.36809587 2.924466 1.9373901 -3.5479317 0.5809339 0.13839045 0.27574176 4.3832674 -0.17104697 0.7801444 -2.9046273 -3.077317 -0.52707607 2.645112 1.1467968 -0.28836727 -1.1656625 -1.3882711 -4.0175076 1.1670214 1.6161189 0.8007101 -0.2856647 1.5475416 -1.0152527 3.4006774 1.8366617 0.9733278 2.7814467 0.020192161 1.3646076 2.8332508 0.8149572 -3.1090143 1.3603333 1.1334398 -1.5869741 0.87817156 -2.5408597 -2.9970806 -0.7742088 -5.6465654 0.60668015 1.0826614 0.17016461 -1.6323388 0.34862652 1.1195987 5.2742615 -0.37219402 -0.7936664 -0.86361676 0.18856876 -1.0364345 -0.0840269 0.1600107 -1.1323818 -0.086015955 -1.5328192 -1.2811188 0.51877743 -0.497545 -2.5332234 0.17970967 -0.8021858 -3.018839 1.2334921 1.9380511 3.7794516 0.4094379 -0.039448008 -2.3974226 0.93344593 2.3856344 -2.3870559 0.78533244 -1.4486804 -1.465625 -1.8159965 -2.2047007 0.7659435 -1.7047638 -1.1667519 0.34984177 1.0260398 1.3642876 0.9476521 0.06796096 -0.70683426 0.69454646 3.644435 4.9563546 -1.9959329 0.8313807 1.489955 -0.90983796 -0.97317535 -3.7667196 -3.9896553 -1.6951909 3.0898566 2.6878605 -1.5969533 2.5578208 0.39227676 2.2122731 -0.7049951 2.9960635 -0.99419516 2.8530798 -1.937897 -0.26801816 -3.174052 0.33859253 0.482149 1.0636055 2.152762	Alpha-phenylglycine is an amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine. It has a role as a human metabolite.
51351806	6.4826107 5.06008 -1.8540919 -4.0770164 -4.5270047 -7.257029 -3.9565501 0.109025985 1.5770446 9.088507 6.094816 -9.249314 -2.8797967 10.276319 0.7400717 1.8417605 8.620475 -4.453362 -11.016246 6.1832285 -9.202408 -9.176936 -8.992322 -3.2616725 -10.5809765 3.4794443 2.442261 17.297752 -0.8298365 -6.298799 2.159597 1.6731895 -3.1382618 7.8272095 14.249969 -0.23892127 -3.6198225 5.056201 -6.854076 0.8043154 -6.2411547 -0.039819896 9.37889 -0.72009647 -4.6488085 -3.1394203 3.0885935 0.176486 -1.0844733 8.506939 5.672278 -4.770385 6.276106 -1.1568516 4.2833524 4.5306664 1.1881362 7.256612 -1.8961865 -1.6939943 5.507946 -9.52613 -0.8251248 14.511039 -3.8995223 -2.7870548 3.702745 5.4888616 2.522623 -6.553539 -6.439671 4.405035 -8.290949 0.36283502 3.8405828 -5.625056 -4.3501415 10.606708 4.2181764 4.629813 -4.868544 -0.5200187 -1.5471687 8.776689 2.9562747 -8.39303 6.6604447 -4.4926248 15.074321 -5.7983174 4.276778 -1.4920266 -2.8386312 1.3122468 -3.284438 6.205871 -1.6636455 2.2865567 -3.877458 -1.6115103 2.3840916 -7.08972 -9.217595 0.69828105 6.9819345 5.651094 -9.459711 -5.962583 -6.4144883 10.118739 -9.972795 1.698792 4.326804 -0.7543589 7.532391 -7.7213564 -0.7235106 1.6701701 7.189236 9.442 4.904154 4.718375 -5.891475 -1.3288765 6.3986053 -13.485153 11.71033 6.355912 -6.742356 7.47135 6.6415496 0.7644776 -11.667646 3.6514623 8.336901 0.82091105 6.179647 4.3575006 10.6948805 7.0327134 -8.321651 1.2418045 0.80032766 5.307917 2.2643101 -6.2415895 -7.9175763 7.594397 -7.0699234 0.6138501 -3.6476598 -1.6728324 -8.598447 3.8297043 4.796508 -3.3843338 6.8771887 5.8947983 8.698382 -3.7048798 -9.15829 1.3712764 -7.434975 -5.7282844 -11.503812 -2.2295613 10.948107 3.9196641 -6.5887423 -2.8704228 -1.4485885 6.470389 0.7604635 2.4554563 -3.962558 -4.443289 2.5638852 11.7568035 -5.811382 -1.517006 -2.478652 6.638994 -6.740238 1.5196351 6.40739 0.933707 -0.29849276 -1.8657075 3.9511108 5.858258 8.05 9.202728 3.847425 -8.02482 3.269221 3.7922344 6.1762 2.4484859 3.6454651 4.630575 4.761104 3.0297115 7.000786 8.228164 5.6996694 4.196949 3.4830747 -0.87813497 2.3667076 6.0898414 1.067925 -3.4256468 -7.620298 -6.620295 0.056617916 4.190805 1.154922 -3.9028518 -0.4914478 -1.0102359 3.4486117 -6.643358 -3.8689098 1.6654432 -2.8393385 -7.7080765 -6.4606133 1.6669511 -1.5495553 7.8682737 1.1357414 -1.1398011 2.7302785 0.032109797 3.1805172 3.1247182 6.3343153 0.5786112 -1.4886742 -8.204433 -7.912863 -0.363467 -2.0219805 2.5138645 -3.4570413 0.7836942 -2.07527 3.7845535 -3.7885377 -5.5301867 4.6428313 0.4733891 -2.8293912 4.264408 0.51183695 7.7703123 5.35644 -5.2321196 -1.2365171 4.445996 -6.0839353 1.8405366 -5.3107524 1.031743 -3.1219244 -1.963926 2.921243 -3.1551132 7.2021475 -1.0025405 -2.2473881 -3.981485 -4.2463727 4.4910326 10.572321 0.683339 0.09676933 -2.8180175 -0.91790956 -7.4162807 -8.901163 -3.9493418 0.6842272 0.77674043 2.4029746 -8.403124 -12.686599 -2.7964458 10.791498 4.426453 3.0478146 -1.7960632 14.193498 -1.9131335 -4.700145 -14.458156 1.096895 -2.374601 1.9191157 5.4792023	5alpha-cholestan-3beta,15beta-diol is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.
5283344	2.002088 4.5244627 0.0054542497 -2.558007 -0.76680064 -3.0855694 -2.987019 2.063315 -4.4126515 2.7897117 4.7160745 -4.3420224 1.5270764 1.8533809 0.47576144 -2.146935 2.1434557 1.5305456 -6.209851 1.5233204 -2.462272 -2.6871953 -0.42933998 -4.270039 -3.0680046 1.9467368 2.3428516 5.2141685 -2.7728124 -3.2755208 -0.11042108 -1.7986 -1.6426944 2.9983492 5.8137546 4.013253 -0.19562705 2.6299446 -0.7799251 2.276381 0.2534956 -3.0002558 -0.06895074 -0.28032666 -3.51776 1.667016 -0.08334038 0.3715175 -0.72693056 1.5451888 3.2540236 2.1175613 2.059832 1.9910378 0.3364039 -1.3739489 -0.7493862 0.031057134 0.58837384 -1.8359 0.14981897 -3.7478495 0.5626307 4.444535 1.1596124 1.0306904 1.1565644 -0.07624447 1.7325431 -3.2527227 2.0799966 -0.196432 -2.8581955 1.084379 -1.1733054 1.0035417 -2.3428106 3.3228016 1.2754898 2.0446234 -2.6986053 -0.38039637 1.0602052 4.0585833 0.518158 -1.6949654 -0.65948486 -0.648027 4.780364 -2.1267836 1.2921101 1.3946594 2.3208911 -0.6008822 -0.04686942 1.2945029 -0.47517374 -0.18023936 0.16705291 1.3714131 2.35897 0.40303296 -2.5860965 -1.4414208 -2.1880178 2.5166101 -1.3775724 1.4944501 1.2524469 2.751328 -3.4093468 -0.21330078 -4.713449 -2.002564 -0.24426706 -0.46125197 -2.5446718 3.3952186 2.7081122 4.2470646 4.810726 0.90739685 0.018148571 0.26552767 2.4723296 -6.3098855 4.2082367 4.5258017 -1.8203276 1.9615548 4.312052 -1.6177074 -2.199345 1.3257358 2.6450582 -2.4274426 0.83172107 -0.054509655 5.380149 0.8126172 -1.0201856 0.5186767 0.8036877 2.77979 3.6652682 -5.730608 -1.905343 3.1838453 -2.2440057 -0.57460815 -0.43139744 -0.88409984 -4.1078844 1.5982555 0.0076450408 -0.70652336 0.30052572 3.5076983 5.3083196 -0.5630476 -3.840726 3.4603844 0.113125905 -2.5995736 3.6199696 0.59324443 2.0807323 3.3676026 -1.5011997 1.574524 -0.12440723 5.9396315 -0.901452 0.54016685 -1.97003 1.0619249 5.0828843 2.0070562 -3.1246402 -4.4367948 0.8514025 0.42433962 -3.9645634 0.004633844 2.5345612 1.3516765 -2.038982 -0.83235216 1.9893607 2.706129 1.5194395 4.986382 0.50276846 -1.1922144 1.6568553 2.1128736 2.304355 1.0353478 2.389156 0.84283125 0.096024394 0.4179513 0.55773616 0.2664349 1.250242 -1.1747615 0.29803017 -1.4449953 2.3155763 -0.28870833 -0.6196009 0.83283085 3.056296 -3.1766593 0.76324856 -1.4820267 -0.19489968 -2.3783133 2.1252723 -1.913767 -1.1714245 2.8710675 -1.6028501 1.7378403 -5.4702797 1.6570169 -3.0197835 0.04145828 -1.8309484 2.9507465 0.67628014 0.9125559 0.25927252 -1.7292057 1.8728983 -1.7769914 2.1023126 -1.95033 -2.808717 -2.9286196 -2.068702 -1.1213341 1.5417874 -2.0100622 1.5019262 2.4605112 -1.4123604 -0.30170384 -2.3534954 3.3348634 2.6087444 0.8224145 0.59554476 1.7480731 0.8661015 -2.6559794 3.7202156 -0.8465571 -2.8459504 -1.3579962 1.9184403 -2.095986 -1.8068749 -2.456713 1.1041067 2.1665382 3.676615 -1.0879267 3.6140563 -0.628953 -0.7607508 -2.1312902 -0.52074 0.5056237 0.50879073 3.982181 0.028340466 1.1534315 3.2190142 -1.5037261 -4.0342617 1.8019092 -1.9651291 1.6809331 3.790549 2.0174007 0.024382897 -0.6069875 3.1159909 3.0390086 2.364376 1.2579271 2.5661125 -1.1433027 0.032126613 -1.6138589 0.05780177 0.6123363 1.273675 1.0520991	4-hydroxynon-2-enal is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has a role as a human metabolite. It is a hydroxyaldehyde, an enal and a 4-hydroxynonenal.
56927947	0.48630816 7.580103 0.17469233 -6.035392 1.0461739 -8.732143 -5.254172 5.994973 -2.7958205 3.7426488 5.462781 -5.7111254 2.149114 -1.302153 0.060152404 -4.1596212 0.7724038 1.82153 -7.347596 3.96075 -5.9559317 -5.6592937 -1.617128 -9.230097 -2.5224767 1.6115674 2.3524222 5.972853 -5.0346475 -6.255107 -2.7634134 -4.241743 2.1230006 4.1815457 1.1075588 5.921201 0.639987 7.571539 0.8362527 6.7776628 -4.208578 -0.03193594 1.4097054 -1.9106588 -6.3466268 -0.66970444 3.8314803 -0.34472474 -4.0999823 3.422094 7.7464056 1.2326858 3.8769546 5.627843 2.5369885 -2.7291367 1.4560063 -2.7076814 -3.5101423 -0.688312 -0.18932769 -2.5998766 1.2291378 2.7645082 -0.6380788 3.3856182 2.7586315 1.2882345 2.615154 1.7533133 1.3841786 1.7704533 -3.018035 3.4113388 -3.4551547 -3.7639172 -4.4329023 3.2577212 5.0572815 2.9468787 -2.950014 -7.2991695 -1.7015982 1.4600276 2.6740892 -3.080093 -0.8295549 3.835128 6.285396 -1.4451854 -0.52099097 -0.13944739 1.329327 4.2065253 -0.09864855 0.14422931 3.9684799 -3.6390553 -2.8818746 0.60625196 0.30194056 0.6339975 -4.851001 -3.5743797 -2.7421317 -0.013164423 -0.7458352 -5.058897 2.4056952 4.595964 -5.9849544 -1.7519546 -5.6441526 -0.65795404 1.9910548 -2.0991018 -0.09818375 1.9475665 0.38427064 5.8201675 4.48711 -0.88342774 -5.551791 -4.812858 5.717464 -6.8519473 6.658794 7.975377 0.28154403 3.660523 5.2177787 -2.1150477 -4.8307714 4.5654817 4.542328 1.9132181 -0.25088215 -3.2785494 10.442956 2.212337 0.107181326 -0.50386167 -0.16131066 5.836389 10.35274 -10.145683 -1.42698 7.391691 -5.786389 1.9827256 6.1792364 -3.1293366 -6.745987 -0.7638483 -1.1638291 1.718153 7.284409 5.123499 6.474009 -3.372229 -9.68048 0.7270533 -5.115039 -3.8051796 3.9476268 -4.591761 10.488069 5.5255084 -7.6676316 -0.86468065 2.5955307 2.519102 4.805727 -0.7208176 2.5477831 -2.7066543 11.24567 4.8936543 -7.8877225 -3.6118 6.148536 -1.5431992 -7.0292306 0.82928324 4.299738 3.4554448 -5.48662 2.7585015 0.15000127 2.6859844 7.425684 5.209316 0.12060338 -2.8928185 -6.0910597 -0.8389035 4.4535275 3.4684124 0.5224219 -1.2050239 -7.278407 -5.9867253 2.7816992 5.7614202 -0.619268 -1.9649659 2.7453015 1.1034513 4.6491733 5.6031632 -2.1391675 4.1070147 2.021009 -1.3776152 4.001138 -0.31618005 -6.323719 -1.7684959 3.3673973 -0.9574016 1.0425047 0.40904105 -7.6114597 1.741643 -8.241105 1.2382076 5.8616443 0.89455414 -3.0531745 -1.7278494 0.744104 5.967319 -3.073493 -4.0519686 0.39495632 2.4503093 2.3117576 1.0076218 -0.55872524 0.81100345 2.6372206 -2.560407 -2.3298972 0.24282858 2.0047314 -4.17204 4.1750493 0.056827392 -4.996883 3.7270927 4.980416 4.525113 1.8631537 -2.3372166 -4.7364135 -2.71177 7.1569605 -5.6945357 -0.42664 -6.7145257 2.3292978 -6.561815 -1.4153082 0.54933167 -1.8597379 -1.1615999 -0.6301043 1.4649479 3.9440358 -0.28889933 -1.0582445 1.5775253 6.1473894 7.4057593 9.086654 -0.017221685 0.69516313 -0.38000894 1.0834634 -0.25247294 -7.7470727 -2.3735251 -1.9810188 1.6987468 5.886937 -0.8919145 2.9936914 -1.2924461 5.260064 -0.27614993 9.543546 0.84074944 6.5538197 -1.9643512 4.201342 -4.618515 2.6530924 -0.41235414 4.5961914 5.005643	N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl]glycine is a glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrobenzyloxy)-5-oxopentanoyl] substituent. It is a glycine derivative, a C-nitro compound and a carboxylic ester.
44229191	1.6464977 11.285014 -3.1492667 -21.313778 -9.387032 -15.479 -7.483116 11.501175 -3.8692205 20.82167 15.758754 -15.033138 12.170325 11.747739 11.23177 -17.944553 13.815572 -0.3138065 -39.920856 -9.702604 -0.6041709 -18.535633 -14.890271 -24.947638 -14.22877 -1.5492259 7.8469296 41.822212 -11.922453 -18.036394 -3.3688803 -0.69063723 7.9311113 9.182565 31.39823 11.254002 -2.6505256 16.265043 1.6486242 -0.4440415 8.619393 -7.5529633 -1.5801368 -17.892992 -22.478853 9.495431 -0.08113565 7.4576416 -3.596883 20.163301 20.945658 -10.299499 24.500965 21.722343 19.694098 -8.3875 -9.344863 -3.68848 -4.8992167 -17.928104 13.951063 -19.173958 3.3899755 29.81873 -12.641594 9.084066 7.9819336 -7.3468904 20.00455 -4.1569786 12.832228 12.769308 -31.51463 8.415974 -7.3826013 0.616274 -22.365486 11.847001 9.333631 -11.145079 -18.323195 -2.539307 -9.100799 11.417957 5.832853 0.06906551 8.605412 -4.51888 19.701204 -8.174764 -3.3769565 8.612179 23.987015 3.8217545 -1.0675355 -3.1945531 18.690754 1.573513 10.441208 -4.910526 12.256961 -0.61244047 -23.678171 -11.076344 -8.538856 13.267466 -1.554797 -3.2232528 15.810781 13.559312 -12.613855 8.825272 -25.349333 -5.173421 -1.5441531 -13.850036 -13.822644 10.171465 18.479122 32.498512 27.011702 5.04216 14.775377 9.315726 6.3561134 -45.29115 27.933422 25.825245 -9.928644 25.54016 14.982848 -3.9630814 -26.933102 20.725182 32.013527 -4.5580773 1.0122926 7.3953643 50.65289 27.96595 -20.889557 0.9551032 -1.4633324 18.775927 24.255299 -59.129612 -10.426371 15.980963 -40.51733 6.7460694 -8.808298 0.23216277 -41.836884 17.479727 9.188925 -1.6499646 22.755648 34.74713 47.68661 -18.010809 -42.77142 10.573198 -10.992647 -22.918518 10.241877 -3.568477 16.524601 28.105614 -21.24538 6.695648 14.213195 30.02273 0.099565476 8.2525215 -16.06899 -7.908618 34.747623 25.764149 -14.816565 -14.741437 -3.882539 1.691952 -22.63422 -2.269782 23.204504 6.3242326 -9.163432 -2.379062 1.8962381 5.07603 4.336252 34.8036 11.722589 -7.768512 3.081457 8.274073 18.149178 2.4335363 5.472176 12.369456 -3.074125 0.9707259 15.2529125 18.296724 -0.1125474 -6.4057937 5.3445086 -9.624603 7.6791377 6.0529647 -14.653686 9.13204 -2.3301206 -24.510939 8.509523 -3.4185648 6.174138 -1.7477092 23.946579 -8.228704 -2.615076 21.878418 -17.865816 15.424415 -33.15579 10.837097 -14.030429 7.461113 1.2461268 8.32339 3.7700443 7.2029524 -10.623625 -14.082307 7.353292 4.161442 15.999525 -14.220117 -16.874544 -22.66718 -5.9956417 8.892639 -0.27435896 -10.400709 -1.1106765 10.515912 -0.56987345 -3.417411 -9.630147 21.306267 9.562292 -1.1127844 -0.91236866 5.373227 8.208257 -3.4408348 13.422501 -22.453283 -11.347569 -5.623356 -8.021876 -28.839737 -9.833921 0.43750727 3.5430324 15.555112 14.321413 9.639169 15.047107 -7.531323 -12.358091 -5.2386756 11.594339 6.7378316 7.486216 26.237415 -2.593107 -1.7364299 13.871443 2.357967 -24.437647 22.44991 -16.268827 -5.923871 20.071533 -7.4347963 -5.5887876 -7.485706 31.252623 20.597698 21.940685 6.246604 20.438274 6.188578 0.95630956 -20.269869 4.4922056 10.431013 10.395261 7.3795075	D-mannosyl ditrans,polycis-undecaprenyl phosphate is a polyprenyl glycosyl phosphate in which the glycosyl moiety is D-mannosyl and the polyprenyl group is di-trans,poly-cis-undecaprenyl. It is a polyprenyl glycosyl phosphate and a mannose phosphate. It is a conjugate acid of a D-mannosyl ditrans,polycis-undecaprenyl phosphate(1-).
131801246	7.954658 4.7480855 0.8153045 -4.034203 -7.550489 -5.1814556 -4.583236 -1.851087 5.79025 10.726993 12.479063 -9.734024 -5.1521335 15.513338 5.44823 0.21543162 18.826733 -4.708351 -10.414001 6.817153 -4.527021 -18.33967 -10.944228 2.0039694 -11.096726 4.831139 -0.11758631 17.952013 -0.15610069 -10.8735695 2.8141305 1.3968709 -2.8740654 8.565491 14.828276 -0.8260176 -2.1880994 7.489354 -7.348791 0.811364 -9.890409 6.877014 21.43736 -4.6580477 -3.4450812 -0.8265689 1.0520021 -0.5093955 -4.144726 4.9429526 9.601479 -9.403519 7.064074 1.0793408 3.6189346 14.125783 0.046550523 12.408274 -2.1427956 -1.1603625 12.392508 -10.160869 -5.1271152 18.34925 -7.267038 -6.3145103 3.8139951 5.181505 1.7942256 -6.369352 -8.300564 0.62901133 -12.521141 -2.9855561 6.1414742 -6.154447 -0.06476176 12.7785225 4.717723 6.2460437 -4.4017534 -3.2565029 -2.4581487 10.333858 4.4530435 -6.683945 3.5400064 -6.499567 11.998628 -2.1464972 6.436454 -1.7138805 -6.07398 3.807583 -0.8276471 7.84131 1.3123763 5.828352 -10.340195 -5.3465576 2.7798676 -14.324046 -7.265655 2.5927677 6.714087 8.4951515 -9.59583 -13.429705 -4.308008 12.146015 -11.617199 8.696113 5.2238154 -1.1061845 10.910391 -7.199873 0.4464912 -3.6169405 8.721953 11.485287 5.4478235 5.367562 -4.843049 -2.8532922 13.470866 -15.408728 11.231632 4.2772846 -5.12404 10.4423065 0.22485936 2.5751338 -14.040208 3.1467571 12.700523 7.409481 4.390379 2.411826 14.59054 10.384473 -8.776081 0.40874216 2.3905268 5.740477 3.9589503 -10.695591 -10.187968 6.601335 -4.5692043 -0.6118938 -7.745779 -2.7947073 -8.927648 3.30929 8.755059 -1.0716329 6.3041525 6.725947 11.1047535 -5.5855346 -6.2903223 2.6581147 -7.0822034 -3.5662193 -16.708315 0.5388293 13.662989 3.116547 -10.2598295 -5.657058 4.292998 9.034423 0.60818624 1.3570114 -3.4545317 -4.0762553 -1.817708 10.058885 -1.6793826 2.4425917 -6.8464894 5.9216948 -10.454524 -0.032185733 6.9386415 -0.011916123 -10.183036 3.0672264 3.5541818 2.210949 11.758675 6.7029376 5.727645 -8.829587 6.3897133 1.2876861 10.326392 -2.3358874 2.7242997 3.7935693 3.3337448 4.6930766 6.9515867 12.755013 4.5837655 5.1295257 9.939337 -1.1113132 5.2504153 8.765539 1.0820403 -0.99472874 -11.457426 -9.344182 4.7113037 1.7552379 -0.61120677 -3.1059775 2.3411226 4.022732 7.9138727 -7.191134 -7.742571 -0.46831855 0.16243158 -13.856326 -3.763756 4.53699 2.401355 10.13291 -1.3637692 2.9547517 4.3649974 -6.0246105 2.9861982 4.0713077 5.683101 -0.96312493 -4.9702406 -15.04152 -5.913886 1.7490473 -8.087668 3.0469294 -8.0840845 -3.5957267 -1.4112082 9.648811 -5.900141 -8.188368 1.574908 2.619757 -5.0372276 1.5480874 1.5087667 13.409251 6.613431 -5.8656416 3.8839262 -0.6541254 -11.801916 2.2577457 -7.562626 -0.15233803 -4.6107254 -7.682571 4.4361224 -0.24358572 7.727138 -6.011306 1.8086739 -0.6166278 -4.2384553 15.619527 9.545614 -0.6597308 -2.8072996 3.3155437 -3.8311841 -7.3960247 -14.03344 -3.5256684 -0.26549864 0.1062811 -0.87755966 -7.4327793 -15.596391 0.51285386 12.380355 5.7958307 9.939211 -3.2838926 19.533186 6.1562557 -7.189398 -18.19889 1.2812629 -4.949981 4.81606 9.235731	Cochalate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. It is a conjugate base of a cochalic acid.
5459926	-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->4), at the reducing end. It has a role as an allergen. It is an amino trisaccharide and a glucosamine oligosaccharide.
75659	1.5270677 1.4619334 -1.5027086 -0.99364275 0.9565239 -0.12759528 -3.6767094 1.1801865 -3.6393542 3.343034 3.2122068 -4.5327654 1.7769914 -0.77550673 -0.9046208 -1.7207706 1.1121178 1.2859529 -4.916584 -0.051448423 -0.79193085 0.53317446 -0.49907297 -3.769774 -0.82074875 1.0524181 -0.6700885 2.3755958 -3.6807063 -3.601232 -0.4272895 -0.24702339 -1.052476 2.8225815 1.4856132 0.5305696 -2.3642993 4.0692205 0.3558333 1.6837738 -1.1840949 -2.3038557 -0.6293171 0.3895836 -3.7171555 -0.8376031 0.053546537 -0.70245445 -1.5707238 0.75896794 2.3788474 1.2012566 1.2303407 2.4652293 0.7193118 -1.6001436 -0.26073486 -0.7764933 -0.4860183 -1.3144817 0.4675893 -3.2961383 0.7219035 4.5149217 1.8567343 0.77486724 0.13019337 -0.9373123 0.64285886 0.7781285 0.87055886 -0.97993326 -2.60171 1.9195569 -0.96713144 -0.37079027 -0.53372496 0.85642195 1.5420786 2.1594417 -1.4341038 -1.279151 -1.2184474 5.380682 -1.2913817 -0.65767235 1.5204482 1.1941395 4.840751 -1.7194324 0.87632567 2.0522437 -0.25635198 0.16230027 -0.34685475 0.025241375 1.2701963 -1.7304379 2.0503294 3.2667212 0.93102604 2.3500779 -1.9863027 0.6705611 -1.9556453 2.1249065 1.7869239 -0.7330389 -0.1539546 3.9850202 -3.1313543 2.6168041 -2.535624 -1.1268448 0.06463549 -0.024005514 -0.5610195 0.7679431 1.2926883 2.6942654 2.9989104 -0.40115708 -1.6662916 -1.2549862 1.6833458 -3.132416 2.8193805 3.3664896 2.154772 3.2306514 3.7586806 -3.1301513 -0.5990418 1.7450966 0.6539464 -2.5222762 1.630558 0.40682784 3.4111793 0.27274838 -2.1500425 0.17389862 1.8840525 0.94224674 3.8053434 -3.384439 -2.9238925 3.9343655 -3.4834015 -0.007168539 0.64869183 -0.48877326 -0.29856616 0.50290686 -0.5037442 0.5611067 0.51351374 3.8132539 4.1957088 0.8222995 -2.7200813 0.5112526 -2.7502723 -1.1022029 2.9876657 -0.26250756 2.1497808 2.4391212 -1.2796166 0.79286146 1.056368 2.880813 -0.041773356 -0.109073885 -0.18851778 -0.3111028 5.1035438 1.3769355 -4.5976415 -4.480385 0.72843546 1.7337011 -0.58751464 -0.35840935 2.9040785 2.477836 -1.0241934 -0.27258688 1.8231764 2.5725286 2.960475 3.7436078 -0.56873167 -0.42573974 -1.3715305 0.83417153 0.100148626 2.0832174 2.584726 -0.39319026 -1.966677 -1.9933361 0.9054842 1.3349383 0.6949015 -1.6275718 -0.062277675 -0.11674021 1.0701997 0.60406226 -2.7236056 1.399008 2.7023711 -2.3165653 1.2466521 0.8637807 -2.0971653 -0.38939232 2.1176486 -0.78417283 -1.2600932 0.40150616 -1.0833046 0.7683959 -5.691035 1.2969385 -0.7072246 -2.051441 -2.304566 1.880585 -0.8261267 0.90212095 -1.7242966 -1.3629884 0.03966038 2.1986098 2.1117284 -0.054673333 -0.638849 -0.42443037 0.70497054 -2.3202786 1.516391 -0.2869057 -0.42135102 0.28709793 3.128537 -1.0156543 -0.7220999 3.649934 1.423681 -0.1009813 0.20745431 1.0116582 0.3309173 0.20231631 1.8582904 -2.9908295 -1.8594444 -2.0781193 1.623227 -1.5160892 -1.9996551 -2.1618955 1.6102287 -0.62733746 -0.0027147233 -0.65690917 2.5357056 -0.6455739 -1.8866457 -1.5385482 0.9591444 2.591202 0.60688347 1.3580643 -0.848788 1.1068219 2.7702696 -0.96844244 -2.3319793 -2.570824 -2.243025 -1.0644456 3.9145012 1.1811819 1.3769587 -0.8137306 1.4666727 1.9428723 2.9035337 0.80587757 3.1998992 0.14338988 1.753526 -2.4661155 1.1086185 1.4983764 1.4345397 1.8730916	Hexyl isocyanate is an isocyanate in which a single isocyanato substituent is located at C-1 of a hexane molecule; found to be immunogenic in guinea pigs. It has a role as an immunomodulator and an allergen.
135478684	-1.9225341 5.093592 -2.3651972 -2.2460382 0.32308665 -3.5587661 -7.594556 1.1194961 -3.9338384 4.31831 5.8460827 -6.7979374 1.7208092 9.00058 4.4693537 -1.9925246 1.8447276 0.07298456 -8.725193 3.9760783 -3.2309384 -0.05364822 0.25647044 -5.3824687 -2.8575668 -0.66248864 -2.505427 5.142189 -2.4922698 -3.2880945 -0.6702291 2.1097448 2.9517117 3.2181816 0.8276884 3.025691 1.2035325 1.72241 1.8392565 -1.1919906 -1.0651627 2.336652 -2.1390147 -1.5703349 -1.1430804 -3.8434503 6.2336307 -5.440837 0.1720665 1.8962876 5.1237807 -0.6376972 3.6779704 3.2949538 0.7086102 0.231307 -3.9657612 -2.9600813 -4.2294893 -0.13060829 -0.37046516 -1.8728969 -1.3022102 2.4642353 -0.9525531 -0.83241343 -0.80464417 0.09272418 -1.7639296 2.8581512 1.462507 2.2031171 -3.9561977 0.46823305 -2.2636805 -0.19711451 -5.9538836 5.120025 4.728683 5.3752737 1.538823 -3.6435432 1.650053 1.3515999 -2.088813 -0.28104943 -0.41638207 -2.5054712 6.0976925 -2.8697608 -3.549003 -5.968964 0.7744012 -0.039611533 1.5270463 0.14971235 -0.35529783 -0.6749704 -2.1066759 0.6866255 -1.493904 -4.297433 -4.6315913 -3.087675 3.2542057 1.1954619 0.892333 -3.2386389 1.5504003 2.1102645 -3.2391224 -2.1370249 -5.8740478 -3.5493615 4.594359 -3.3583062 1.9849794 1.0127075 1.8602655 4.0771317 3.9371204 -2.8057537 -3.4281266 -0.94711554 8.003272 -5.7727 7.1847916 4.3142915 -1.2882925 1.5842434 3.1175575 -1.0072279 -5.4443827 0.078443944 5.678457 1.6353124 -1.5774107 -4.6754565 1.5124537 3.8262033 -3.4927843 -0.7673824 -0.8692436 4.3226237 7.287654 -5.1163344 -2.22242 0.9168721 -7.3808618 1.608459 7.3419724 -3.9435139 -10.240694 1.5855188 -1.1119783 -0.33899206 1.6914352 1.0355244 2.602744 -6.7918434 -1.1238213 0.048949778 -3.655316 -0.5300022 6.3028092 -2.0145333 7.6391172 2.759988 0.78249884 -2.4692435 -0.5800587 -2.4125397 5.248677 -1.606016 3.3845704 -2.7480843 3.0628207 -0.40418142 -2.400489 0.2701751 4.5585294 -0.3588248 -2.752441 -3.6252918 4.998355 -1.1119545 -6.1802053 1.5469457 -1.0875579 -0.45721793 7.760546 -1.9175125 -0.4695053 -2.197244 -3.8716366 -0.8537176 0.8771066 -2.7003727 0.44662768 -1.8614453 2.9408574 -6.3451924 1.8667111 2.4084408 0.044184696 1.9175378 -1.9147025 -2.2515078 6.841551 1.5119424 -1.4400741 7.381721 3.9834137 3.264029 4.8826876 3.4639695 -0.358687 3.2778053 -1.2337927 -2.6252666 2.4873059 -10.280568 -3.6525016 -2.8320332 -6.524554 1.6882991 6.8141546 -5.381708 1.5109702 -3.2402835 -0.8254148 6.451596 3.0577822 -4.277285 -1.2675016 0.98291224 -1.7844017 -0.37769762 2.218773 -0.95061135 1.0917896 -6.5980887 -2.5268137 -0.6308931 -0.34518328 -1.0215869 4.0578136 -0.4938982 -2.3328052 2.0781872 1.2053515 4.1862917 4.858163 0.022781573 -2.6052675 1.4100845 3.649192 -4.5758038 -0.4406473 -5.733112 -1.0766574 -3.3914285 -7.0123286 3.0723352 -6.4261074 0.3955866 -3.087474 2.2848363 0.32154104 4.470189 -0.48635846 -1.3570292 3.2808154 6.9396877 7.8437533 -4.1767435 4.3622146 4.0940747 0.58080274 -1.0182766 -5.7570567 -5.6411805 -3.7299404 4.820742 3.9751437 -1.978695 4.104801 -1.4012318 2.8565397 -1.4687049 0.52683353 1.16695 4.1344695 -2.796964 3.0913446 -1.8986683 0.46975434 2.8167715 0.11004086 2.1232872	(Z)-4-methoxy-2,2-bipyridine-6-carbaldehyde oxime is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (Z)-(hydroxyimino)methyl group at position 6. It has been isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus. It has a role as a marine metabolite and a bacterial metabolite. It is an aromatic ether, an aldoxime, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
86289247	3.459555 5.436124 1.158366 -4.9799237 2.981323 -5.259118 -0.6554269 6.167851 -3.6816537 4.2843595 6.651302 -8.034792 0.40592286 -1.6300061 -1.7051749 -3.191341 -0.17027172 4.353348 -10.283781 2.1279485 -6.318337 -5.8087554 -2.754662 -10.934403 -4.3253465 6.5485897 0.18886662 9.306978 -6.3791084 -4.5901346 -0.7892058 -2.4444573 0.26592827 5.455883 6.337014 6.150358 -3.1793756 13.806383 -3.5418067 5.3692265 -4.2513804 -5.212829 -1.0758773 -3.0942428 -9.689105 0.3856735 0.23122679 0.30018082 -0.87284994 4.849423 7.1076317 2.2321663 4.9861665 4.9770646 5.53963 -6.282648 0.62378556 -1.9289939 -1.6024835 -4.086951 -1.4493276 -9.449607 2.8093736 12.375542 4.593757 1.0546826 -1.1622033 -1.8116941 4.3192177 -0.035674807 0.025698438 0.22098324 -5.504127 6.3838773 -0.6206621 1.3874619 -3.1983097 6.3838058 0.92282844 1.7685761 -5.1469135 -3.1167715 -0.25371507 3.9708192 -0.004405096 -0.9827206 4.836715 3.6578364 12.966073 -5.091645 0.2595012 4.9644055 5.5708523 -0.5470611 -0.7656156 0.2988953 4.5181994 -2.1358144 6.3181643 6.224606 6.2736926 4.8403177 -5.971874 -2.6457996 -8.307586 2.7097561 1.9117371 -0.6859833 3.9291265 10.667513 -5.9377027 3.1944673 -7.7134047 -0.3753138 3.1352408 -1.1135262 -1.2740127 1.9701095 4.1641517 8.423026 10.602985 2.9629784 -10.779904 -0.42463028 3.2966783 -13.479674 9.181637 9.585165 1.2088338 7.385782 11.079802 -5.0841928 -5.461296 7.3128424 8.896742 -1.1898035 6.4341583 2.9967911 13.401996 1.7667369 -5.3616977 1.8363373 -1.2116537 4.260463 11.112818 -14.813438 -5.0290594 12.400573 -8.052269 3.0386276 5.0773826 1.419584 -6.315972 0.78344125 -5.040058 5.2677135 7.6377535 11.201817 13.812457 -1.4317192 -9.444639 1.8597329 -8.55337 -6.0786424 6.33072 -0.7937285 8.169657 7.160164 -6.1531186 5.821963 5.640797 8.869634 1.5852883 -0.56189036 -2.7370868 -1.9317584 14.291706 4.859513 -8.224213 -9.927136 0.7041652 1.5424895 -4.993142 0.03179443 7.593157 4.5181923 -0.08995719 0.25747854 3.108578 5.9101872 3.241218 11.333151 -0.74643624 -1.6725101 -1.2388788 1.8881019 1.6001564 5.1073413 0.9684415 0.36186403 -9.3956 -2.3413208 4.727922 4.159164 3.5172963 -4.2350383 -0.35846958 1.8322413 0.49661487 4.1362715 -3.4572687 -1.7520474 3.801229 -7.9421124 0.32843232 -0.4427507 -6.824275 0.2840227 9.06813 -2.2067006 -4.31008 4.997029 -4.772617 4.6049485 -14.725639 0.46889785 -4.151181 0.38103613 -5.5136814 4.2449846 0.6697926 2.787684 -5.593913 -3.4495716 -0.9074678 0.43259102 10.245787 -0.848144 -4.5761237 0.3126132 0.38608804 -1.2068751 2.492138 -1.7677346 4.5850787 1.3605447 1.7380638 -2.0768094 -1.5381508 5.047382 4.855368 -0.77857167 -0.512174 0.018272996 0.0003761351 -1.7713091 3.050704 -8.179556 -5.0551615 -2.973981 1.0304449 -5.38124 -0.12946096 -3.9790742 7.17485 -1.2891108 1.3005757 -6.566917 4.331362 -4.5738473 -3.8369038 -1.5674143 3.616819 -1.324578 4.362424 10.856308 -5.004283 -8.050452 5.2045946 -1.811369 -2.3591173 -3.36459 -5.066755 -2.8499017 7.039279 0.6244996 3.4421787 -1.4725025 5.553438 3.2981267 6.529708 0.3077284 5.7087846 -0.9128694 4.12951 -6.4615254 2.4702919 1.9308258 4.6431384 6.790223	1-tetradecylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as tetradecyl It is a conjugate acid of a 1-tetradecylglycerone 3-phosphate(2-).
91819804	6.583756 10.267744 1.6531918 -7.1203938 -3.3765152 -9.818143 -6.997349 2.3793395 -10.299021 7.6208324 13.601555 -7.7937765 5.0523357 4.9695044 2.6213045 -5.559647 5.7232375 4.3670683 -14.284418 5.84144 -4.3596606 -4.948358 -2.300892 -9.546284 -7.1438694 5.528836 6.6208544 14.067192 -6.142 -7.082057 -2.326604 -6.0272136 -5.09985 5.591864 15.113465 7.9003057 0.6189623 6.255189 0.06282273 5.65135 1.5335933 -7.509145 -0.5160245 0.22326346 -7.920793 3.8245413 -0.98534656 0.6890585 -3.7266314 1.900588 8.478708 6.0024257 5.4050827 6.03053 1.2113203 -3.5669262 -2.1133127 1.6452584 1.3130512 -5.157769 1.2801571 -8.605839 -1.4201432 9.724148 2.2121096 -0.13070437 3.763033 0.6209871 5.3675156 -11.12811 7.3312364 -0.021234423 -7.058144 0.45103386 -2.7173967 2.7243743 -7.3211803 8.031679 2.7862742 5.3732314 -4.4469485 -0.26515478 1.6582017 10.966084 2.3251073 -2.8920648 -4.206668 -0.56395435 9.246704 -5.008594 3.2445538 2.4544165 6.5806437 -2.2344956 -2.6145506 2.2193632 -1.6180853 0.48934802 -1.6281149 2.1775484 4.9701376 -0.27088574 -6.4325747 -3.603175 -5.7968707 6.1158214 -3.713461 1.6031847 4.1661263 6.8907394 -6.7139244 -1.9230503 -12.069043 -5.1693187 -0.6460731 1.6744667 -8.040033 7.2018886 6.185572 9.962343 14.527102 -0.9275974 3.4841712 2.1376054 8.983503 -18.128124 9.885292 12.238409 -5.8165174 7.715578 9.610782 -5.6263647 -4.5993075 2.4018166 8.004556 -6.846557 1.9179864 -0.061548382 12.446646 3.425288 -2.3750257 0.5157214 4.52733 6.283895 9.101164 -14.269993 -3.638816 7.5429773 -4.950746 -1.7757866 -2.1888082 -2.0575 -10.276784 2.5307772 0.41933504 -0.96966314 -1.4401866 9.162699 13.253324 -1.8843749 -10.883251 8.326552 1.0711845 -5.730323 8.6925535 -0.15147391 3.7821803 10.108458 -3.2277958 4.6957436 -2.1952817 10.533965 -2.2132406 3.688997 -2.8840692 3.610167 13.296343 4.3494296 -5.1962595 -6.2303877 3.5034525 2.361928 -9.167877 -1.2246199 6.194415 3.0130153 -6.79891 -2.0263305 4.282012 7.266277 4.760183 11.951966 2.3944812 -3.994091 3.556462 7.490944 8.838183 2.7702105 6.625045 1.2596396 1.908574 2.4434876 2.103836 -0.26012167 4.6133556 -4.130044 1.4885269 -6.5922136 5.5128913 -2.889256 -1.5247885 2.7762196 6.52396 -8.051327 4.530801 -3.9584718 1.3229574 -8.1575 5.0052557 -3.4848142 -2.3896165 8.308092 -4.5275574 4.093823 -14.619228 3.8998866 -8.284459 0.49083734 -3.9996455 6.38593 5.226707 2.7423017 1.0551708 -5.0773625 5.3072257 -3.1277263 7.3222656 -5.5251336 -8.08296 -9.863796 -3.2967505 -1.2865838 1.4193985 -5.585242 1.0173391 6.320058 -4.542961 -0.12572621 -4.680636 9.05629 8.851335 3.6418836 -0.49247992 2.3841 3.0884507 -6.013897 10.077689 0.17401312 -9.022779 -4.7420273 6.4600763 -6.1376715 -2.851338 -3.7793968 2.759676 4.683168 10.460405 -1.9943599 8.942467 -2.678563 -4.4709153 -1.803965 1.0342721 2.434822 0.2722628 11.48899 1.4187809 3.918917 6.006355 -4.939539 -8.329925 7.461596 -4.9326534 3.5884912 8.56508 6.733118 0.65622014 -2.797934 8.068085 5.9942656 6.605466 3.1936274 4.7167745 -2.2886353 0.91731834 -1.310416 -0.33079338 2.6173892 3.7842524 1.787666	5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.
11954200	0.9312473 11.725681 -7.6898637 -8.2159605 -8.200755 -11.782977 -1.5113596 12.438951 -0.029693961 2.5827281 -1.7186291 -19.842403 4.6515584 20.709137 2.0731027 -10.150967 16.764221 2.794446 -19.646263 7.367035 -10.710183 -15.96005 -6.9684463 -22.631098 -4.440373 7.4058285 5.4560156 19.684517 -11.710338 -13.167723 -12.146094 -1.8369597 12.027457 16.796892 4.7168474 17.088057 0.80168426 18.094088 -2.2895544 14.10472 -7.747846 -3.472993 6.371419 -13.978512 -16.10984 4.195619 5.700787 -2.9814734 -0.90543526 6.592313 6.6841955 -0.49018118 9.541458 20.296104 4.933755 3.5424187 -0.04787599 -9.322757 -3.3683846 -1.4550688 4.2810273 -12.247351 -0.93974566 17.606066 -6.0398355 -1.2035058 1.3930451 11.739096 6.0142517 -1.7246482 11.095775 4.8347507 -15.500841 -5.73857 -0.2620322 -10.286786 -8.451175 12.094938 15.302473 14.05615 -0.13785812 -20.038902 3.412921 10.261631 2.950974 -3.4773123 -0.5860706 11.631714 9.017611 -11.071903 -6.8421025 7.299923 8.968652 0.6575439 -2.7315025 9.91052 -0.76238656 -5.1855297 -6.8026676 -2.2343068 4.3788114 -16.711996 -23.014097 -12.117531 -2.1320996 3.7887194 -0.43944186 -5.145481 0.03395229 11.161643 -4.980518 1.4403881 -17.130226 -9.623298 4.622422 -9.975922 11.20727 -1.1940835 4.1501064 22.240814 10.968813 1.5706182 -17.867853 -10.02874 7.755554 -18.901564 18.239843 7.84196 -4.2360363 13.297024 17.105446 -4.829988 -20.39123 2.3419552 29.09417 4.542771 2.4607124 6.481228 36.80332 15.845322 -12.975677 -3.6038437 -1.14846 17.317606 15.439758 -23.981184 -10.459536 10.249804 -14.087224 9.255211 6.2982836 -2.671256 -36.79432 -2.19675 -6.745688 0.50121 24.044882 16.825043 18.466543 -11.98921 -21.593027 9.477406 -10.393117 -15.79847 1.4513514 -13.309036 21.662685 10.85937 -5.5686584 5.523695 -1.9757093 2.5058038 14.976832 0.75391823 0.6134045 -1.8041886 19.940174 14.046008 -5.5840716 0.0014516637 16.25372 -9.483323 -16.126997 -3.8414679 19.480276 -3.2401388 -17.109194 9.122769 7.676016 7.675783 27.161388 18.280607 2.9817119 -7.516765 -8.959041 8.023823 10.883816 1.5540648 4.8609123 -7.8070607 -14.379613 -8.83446 7.4796515 12.384773 -8.6904745 -0.38134223 8.060359 -3.9209867 11.169881 9.041384 1.9745657 17.509573 8.274794 -9.786929 21.362825 -5.851753 -9.8082075 -9.189686 10.300032 0.47402745 -0.15783828 -2.6371388 -16.839088 14.629019 -27.716919 -5.763892 6.3256617 -0.233765 -2.6784964 -8.640186 5.479375 5.8218093 -2.9007463 -15.280886 2.9313204 3.4697092 18.365086 -1.1527684 -0.771666 -2.598043 8.5053005 -7.335929 -15.782748 2.9345942 0.1347511 -15.228278 8.428325 5.466494 -4.579232 -0.8642068 23.147497 6.9247046 -10.175763 5.1510243 -5.539991 -0.0291228 22.908741 -13.614476 -1.800751 -17.050028 3.8321137 -20.62601 -9.190783 7.9010553 -16.224913 8.36894 6.6229205 -7.3195343 7.2623444 -4.2931695 -6.7098346 8.951629 16.13365 22.333033 11.099222 -0.44214776 -4.600421 3.235083 -12.049824 -12.811634 -20.57841 -3.5910397 -2.2533693 -4.365537 9.631255 -11.40344 1.0678203 0.56336576 21.355429 -8.026236 18.057589 -4.606874 20.55665 -4.874076 -2.9537458 -13.81809 7.2222114 -1.518293 17.080503 11.713563	Precorrin-1 is the first intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, in which one methyl group has been introduced at position 2 of the tetrapyrrole framework. It is a conjugate acid of a precorrin-1(8-).
56601863	2.9747646 11.43774 3.4198458 -2.37597 -5.8505745 -23.144842 -3.328772 -2.9629421 17.50396 12.563091 7.1294045 -13.724426 -13.970502 24.475388 10.631938 0.898421 19.89757 -11.424048 -34.557873 16.713898 -8.67996 -30.317358 -18.351025 -3.5250509 -17.9913 7.611948 0.58693814 20.344984 2.288128 -13.760127 4.761904 0.27038354 0.9911977 14.290317 29.516703 -0.1722048 -7.1121955 15.984787 -5.510897 -1.0767696 -19.342657 9.573119 14.924459 -3.955045 -4.694044 -2.3586657 -0.20404434 5.5714407 -3.0724201 25.64435 13.559247 -12.425054 14.466008 -0.85333186 17.450134 11.220824 -4.681823 18.490469 -5.8984246 -1.4356273 12.393319 -14.739542 -4.5600257 21.02317 -10.508257 -7.2255797 5.4749293 11.154953 -1.4862158 -15.117476 -6.190682 6.014019 -18.872196 2.9980543 7.933812 -10.478614 -15.702571 24.445139 2.6628745 9.018425 -10.645781 -9.430482 -4.2225056 10.118396 7.740167 -6.6719017 12.62586 -4.6049547 18.263512 -7.6932297 3.8070655 -2.8825552 -2.6930692 3.3429003 -1.0811293 2.013268 8.368881 8.409165 -8.24528 -9.064345 10.300118 -12.768391 -19.528532 1.5960884 16.7314 11.708241 -6.0395 -9.844044 -1.4568439 13.602507 -16.049007 11.818206 7.195729 -5.372199 24.632257 -15.67577 -3.244844 2.094434 16.882444 16.166561 13.511975 7.560449 -16.293314 -5.7930713 16.092539 -33.093338 23.975595 10.362493 -17.571857 16.937101 1.1927587 5.370407 -22.42392 16.190548 33.24493 11.898489 9.445808 -0.02869642 25.386816 23.717594 -15.296986 1.7328813 4.145535 7.0232263 24.586819 -15.595065 -17.169437 19.747652 -16.43972 3.0736828 4.994315 1.0168357 -19.487434 6.1547747 4.5390825 6.5898085 23.51456 15.568846 27.307184 -11.112035 -21.719276 3.7949855 -12.484416 -2.922449 -6.164914 0.16847192 38.861076 10.470968 -18.041616 -4.609422 11.832776 18.837824 7.667442 -1.2781492 -5.369248 -2.1891816 10.435189 18.238245 -4.781561 2.332514 -15.655768 6.339475 -19.96533 -2.4943767 7.524626 -5.430193 -5.384452 -5.4197583 4.4704313 -0.8812595 15.493516 10.820563 6.3140497 -0.5362563 7.2480865 8.225127 9.404529 -1.306562 3.99967 5.3028603 5.0107594 1.4073207 11.315995 22.287266 9.805424 4.0607276 4.01386 -2.4385214 4.264464 13.883664 3.932271 -1.5041788 -15.81039 -11.782051 -2.6298852 9.349995 -1.1043193 -0.6366257 6.096312 -5.8850155 2.923666 -10.156483 -5.7257543 9.031429 -4.4016156 -20.5825 -12.156374 5.8330107 9.125102 8.622744 2.3394566 6.4528117 7.921389 -4.978652 -1.3968085 2.8733203 16.375036 -1.2707675 -16.685968 -18.678322 -10.313784 -1.1963 -7.6288095 3.2099626 2.3316169 -0.57645476 -0.29900467 -0.3196165 -5.850812 -10.185414 4.801506 5.2217073 -11.036011 6.65612 9.559077 18.193232 5.4567924 -18.704147 -5.0830064 3.6353936 -18.71842 -4.4886756 -5.381876 0.62080157 -2.7313628 -9.495707 11.636635 2.2416475 12.333989 -4.849008 2.4096348 0.36481988 -3.9499457 11.421254 21.967682 13.358568 -2.4143326 -3.1685047 4.6988873 -0.07495245 -9.885463 -8.4273 0.50830483 1.7983633 8.697029 -15.156781 -17.452456 -4.5131235 21.9517 7.8970256 7.225577 -8.307002 33.14801 3.666071 -1.4863863 -27.9341 0.37277478 -7.883823 9.674891 12.077936	Clethroidoside H is a triterpenoid saponin that is (2alpha,3beta,21beta)-ursa-9(11),12-diene-2,3,21,30-tetrol attached to beta-D-glucopyranosyl residues at positions 21 and 30 respectively via glycosidic linkages. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a beta-D-glucoside. It derives from a hydride of an ursane.
46224556	3.7301602 5.8578796 3.006866 -7.3200464 0.136982 -7.5765376 -1.8569012 7.1177287 -3.9434075 3.6239424 7.0306377 -9.694439 -0.43791893 -1.3151612 -2.8009684 -5.6853414 -3.0257113 2.3810232 -9.426724 1.4335897 -9.545295 -6.8402724 -3.5090938 -11.39979 -4.4744263 7.686276 1.3474449 7.7082877 -5.513341 -7.033519 -1.1857533 -6.2779827 -0.60857236 6.5803933 7.1995363 5.8322606 -3.7946513 12.375043 -3.6963475 7.7441444 -5.1663237 -7.167209 -1.0477554 -3.3246307 -9.534081 1.9449598 -0.62456465 1.8002608 -2.690521 4.5823655 9.609384 1.3594404 6.2090726 6.5302505 6.5208845 -5.4226866 3.6227026 -1.8862257 -2.5663638 -3.1239746 -0.07040173 -9.972302 2.434884 11.022131 5.0333433 1.3032506 1.7815286 -1.3146521 3.7179306 -3.0082684 0.41614735 1.207846 -6.687162 3.9118142 -3.582234 0.009711012 -3.3558767 4.300241 1.0010318 1.4513614 -6.2758923 -5.2832217 -0.80721736 3.6436634 2.0204747 -2.323972 5.351621 5.7604623 10.577528 -2.5277104 0.72809815 4.494828 3.7230268 -1.2390271 -1.0076804 2.6129715 3.8130121 -0.46272197 4.053711 5.2832704 6.7076187 4.6069202 -5.782203 -3.2869728 -8.966693 2.2081552 -0.21129261 0.58675635 3.9191253 9.100634 -6.6085258 1.6612029 -7.3783064 -0.28288087 4.0093837 0.041000873 -0.9591601 0.92094016 6.5348363 7.357017 12.311457 2.6615503 -10.796404 -0.77738965 2.3246646 -12.240349 7.9553475 11.617494 0.3808684 4.7669315 10.324455 -4.587731 -5.523698 4.438307 7.0614715 -1.5822245 5.632567 1.318378 14.807931 -1.3476887 -4.937349 0.806261 -0.17375332 6.6120367 11.256328 -14.258321 -2.2874854 10.284203 -5.1112237 2.1880972 2.8575761 1.3062502 -9.531584 0.58129334 -2.0154078 3.4538255 7.720021 9.931827 12.412977 -0.05566854 -9.646786 3.2590716 -6.2880244 -7.524305 5.9015236 -2.402885 6.869604 6.596017 -6.7040944 6.566299 4.2936873 9.779759 -0.029167883 -0.51804125 -2.8332667 -2.0727346 13.8177395 6.840811 -6.7406626 -13.158084 1.1368268 1.4360751 -5.556345 1.7730821 6.008698 2.7969732 -1.1294541 1.3024117 6.1093044 8.383761 3.2305918 13.647105 -2.1130855 -0.93775916 -3.3052998 1.4050771 2.2260811 5.4541616 1.3215379 -0.4796723 -8.375518 -0.5510655 5.581927 6.2425714 3.2892563 -5.2051005 0.58093303 1.7392747 2.8692856 3.6768532 -2.9215465 -1.9436587 2.1391928 -6.2904205 -0.40195215 -1.4592699 -6.673191 -0.93817 9.661018 -2.0720823 -3.3776033 2.7193375 -4.9201765 5.627236 -15.544102 -1.0204482 -3.0139832 0.9364875 -7.2753525 5.472328 -0.6505078 3.4293675 -5.311572 -3.5854185 3.085816 -1.6343966 10.9692745 -1.8071821 -3.4001632 0.5063807 0.9497826 -1.9878542 2.2864165 -3.8168497 7.152297 2.0323198 0.78061795 -0.9724891 -2.9187744 4.5870504 6.3064137 -0.3601339 -0.6939384 3.1277664 0.45561528 -1.5363271 5.2653794 -6.8736277 -4.90949 -2.688723 2.875648 -4.791637 1.1890337 -3.2440624 5.6648684 0.9346417 0.09644992 -5.4259944 7.434195 -4.3659916 -2.865875 -1.5074798 3.603974 1.0282805 5.1441617 9.142102 -0.8862438 -5.9740887 4.316101 -2.1418157 -3.2355113 -2.373024 -4.461869 -2.280876 9.494255 1.4671321 1.0005227 -1.6305964 5.250991 3.3119545 10.236145 2.8433824 6.6770906 -3.5760808 1.8253113 -8.483795 1.1937249 1.2773373 5.699581 6.114883	(9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.
148195	3.6221368 7.5420313 -5.4733653 -6.8919616 -1.6107421 -7.9030585 -14.219433 4.634278 -4.5285044 4.12638 6.7069354 -10.595383 -2.9356368 12.871193 1.1095829 1.3264045 11.118474 0.16352007 -12.9517565 8.241748 -11.085741 0.84424824 -8.571095 -11.433324 -3.0741951 1.5772341 -1.8231055 18.733326 -2.3424828 -2.9648943 1.525852 0.59675205 4.703172 9.077273 6.015497 -0.1703046 2.1572447 5.4943666 0.41255775 -3.4776688 -9.862641 -2.4790435 3.3489485 -4.5871673 -1.6523516 -4.9379272 8.472372 -8.905449 -1.4402987 5.22618 6.9666576 -2.6100745 4.950682 3.0239005 -0.82309854 4.6446013 -4.293881 -1.1592754 -6.730974 -3.3115993 1.375338 -1.9392152 -2.87819 5.7103076 -1.3511683 1.0500243 0.84665805 0.51044524 0.8621793 4.677203 0.030710042 5.4469 -2.4623442 -2.7748609 -0.39662072 -5.068766 -1.9798833 12.327654 14.805743 9.674341 -3.4221113 -8.075975 -2.5874496 6.7880635 5.812684 -9.464994 3.1102757 -2.544323 18.505512 -9.190982 -0.3864092 -7.090654 -5.2766824 0.069709964 -5.403617 6.4513893 -6.7260265 -2.2281542 -6.2275624 1.4899025 3.139461 -10.263793 -12.350597 -3.660963 6.621812 2.504584 -3.423534 -6.176699 -4.125197 9.478077 -4.5213633 -2.5968049 0.32333696 -0.03329751 13.948051 -8.79101 0.7910251 2.3699143 9.277546 8.978634 2.8795266 -3.1510835 -8.402488 -0.2408764 9.604188 -12.442262 14.148376 8.972728 -1.9097644 8.408989 6.953795 -2.4289548 -18.73673 8.137964 15.160786 6.4583373 5.281593 -0.14963934 8.530053 9.747234 -5.150402 -3.038463 2.710314 7.746395 6.329019 -6.5044165 -7.9366627 11.75548 -10.329143 2.7149343 4.0304017 -3.4132376 -10.978634 -1.2617415 -0.9161945 -2.0160565 9.295383 1.8038789 3.0587146 -6.4795313 -7.544046 -3.2825406 -11.811221 -5.839343 -2.881787 -12.181325 15.268446 4.6294336 -2.6675892 -3.9080548 -6.90939 -2.8494432 11.302506 -6.240178 4.6643057 -4.255824 -2.4185889 3.9159517 -5.938754 4.6573396 6.9536004 3.086896 -5.280216 -1.9808804 9.769989 -2.9657426 -3.9228914 2.7821333 -1.6245803 5.132901 14.318993 -0.90337384 5.129255 -3.0182567 -10.388165 0.77929604 3.735519 -3.304233 0.88238937 1.4981713 8.785887 -7.3408685 6.637869 4.3443313 3.5253294 5.3058157 0.6893071 -1.8742743 1.3659108 9.079746 -2.312581 6.105189 1.634401 2.0966146 11.4764805 2.0688274 0.91632 -4.484265 -5.868004 2.125342 12.240642 -13.670564 -8.2371855 -3.9536672 -6.0562634 -4.462098 3.15413 -10.302821 -0.89449036 -3.4237316 0.8548758 2.2597055 4.96229 -1.0249377 1.5168908 5.6560245 1.378587 3.5031598 2.211762 -1.32703 0.46173787 -12.966636 -10.170125 3.9535549 -6.184836 -3.5649817 6.0678325 6.0370383 -6.541682 -1.1553824 10.018222 7.483956 9.936289 1.5679568 -6.839066 6.864314 8.772637 -11.903016 3.015777 -9.453349 -5.79855 -1.9884481 -5.8110485 3.5223532 -14.417279 -3.581801 -4.399512 0.21562031 5.7356715 5.094651 -1.4120545 -4.020042 0.99562633 13.918804 17.264421 -9.67835 -1.7010524 -0.9316895 -10.244293 -6.744383 -15.684441 -9.4652 -8.929302 1.5927986 2.9057126 -10.512424 -2.1346326 -5.1557674 6.1382117 -3.1873975 1.3581417 -2.9146156 14.240238 -6.253281 3.7786663 -12.823526 4.681889 -0.36196432 0.9069679 8.147206	Lonafarnib is a 4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide that has R configuration. It is used as oral farnesyltransferase inhibitor. It has a role as an antineoplastic agent and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
25244088	-0.7688604 0.35192224 1.2553945 -0.20640203 1.8163278 -0.94988495 -0.33228406 1.4852602 -1.1597286 2.5037806 2.5352902 -2.1448388 0.12449784 0.11724004 -0.03285347 -1.6439056 -1.3370676 -0.20098111 -2.288292 0.29989338 -3.3399565 -0.037591517 -2.4132218 -2.2198083 -0.363133 2.6092725 -0.8188416 0.4499905 -1.7253569 -0.8737829 -1.4958236 -1.6819313 0.08613406 1.7307123 1.3491186 -0.15707894 -1.9327025 2.753355 1.2758007 1.0437875 -0.6574179 -3.917161 -2.0752964 0.72283304 -2.2250073 0.33229357 0.8045088 0.3161596 -2.0621455 1.2386566 1.973693 -0.24602374 2.6650188 1.5778403 1.7643079 -0.70588994 0.6906624 -0.09871014 -1.5295238 -0.81692636 0.47944802 -0.6983728 1.0265101 0.3770496 0.050580926 0.97025675 -0.3932987 -0.11961556 0.3925083 -0.32665733 0.38668978 0.7449492 -1.734747 -0.1541773 -1.2875443 -0.81668806 -1.1985835 -0.37836373 0.80104095 1.1610014 -0.601009 -0.9825119 -0.588925 1.5157137 0.11218108 -0.53057015 1.7208204 2.5293534 0.8007578 1.844027 -0.46076113 1.480806 -0.6884859 -0.021365855 -2.7737255 -0.9919197 1.5308013 -0.56155264 0.61871576 0.73565805 1.2333258 1.6094823 -0.68585736 0.2784153 -0.749703 -0.077608585 1.9741421 -0.73128265 1.8350177 1.3505703 -2.358379 0.5005338 -0.90306807 0.4523639 0.37641266 0.8004353 0.2653467 -2.276842 1.5185087 0.62900287 3.406788 -0.55115646 -3.0405676 -1.8912345 0.38161987 -2.4873426 2.5361276 0.56507057 0.5455117 1.1810294 1.7417538 -1.450217 0.9270555 0.7486483 -0.02920647 0.009194016 1.7139742 -0.5665531 2.4161313 -0.34231582 -1.3743058 0.2696811 2.7629232 2.8822255 2.6945226 0.08816221 0.49235773 2.5283697 -2.1156785 0.20842235 0.4610264 0.30372593 -1.5772902 -1.0962647 -0.3406616 0.7361922 1.3735939 0.9397904 2.1894841 0.9258797 -1.0446565 1.2520314 -1.2909453 -0.7161661 2.487862 -1.3416613 0.516216 1.1466368 -1.3543006 1.4058994 0.8757626 1.329685 0.19364096 -1.1505355 1.6610217 -1.4503217 3.1742547 0.37367678 -0.21574146 -2.7411494 0.6959726 1.8642144 0.1667787 -1.8800954 1.4701712 0.109511346 -1.6161363 -0.3869456 3.1120725 1.4009256 3.2398014 3.7941942 -0.86453366 -0.09485844 -3.2910242 0.9046089 -1.0911844 1.3923583 1.6240807 -0.29371107 -3.259799 -0.88133466 1.686144 1.6391053 -0.55975425 -1.148751 -0.84457195 0.18167207 0.8302188 1.5413895 -2.327372 1.483433 0.48642728 -0.7557777 0.08499855 0.0045757145 -1.2885374 0.5469642 1.5179777 -1.0067271 -0.29695642 0.38101953 -0.66811836 1.0712286 -2.8773894 -1.8321723 -0.056520298 -1.6830394 -1.5241973 0.9676275 -1.690876 2.1352594 -0.6773203 -0.80619806 1.3224868 0.5393936 2.2000592 -0.54604125 0.71271616 1.2310339 1.5684645 -0.04324015 0.5551306 -1.4162254 -0.0533659 -0.31065953 0.43714124 0.10263364 -1.341426 1.9948452 0.3533524 1.0010501 0.3672253 2.0859842 -0.23733406 0.2708724 1.401795 -4.3764577 0.45116496 -0.60679924 1.1391768 -0.54908407 0.04308684 -1.14399 1.5045501 -0.28774598 1.3560607 0.92836 2.5406487 1.0861604 -1.1126858 1.1360803 2.0085645 1.0374033 1.9780422 -0.3456047 1.1551402 -0.09480708 0.54925036 -0.89806926 -0.60370046 -2.1318572 -3.3559928 -0.7931069 3.8045654 -0.6301992 0.26916876 0.23500866 1.6185768 0.6445764 3.4988837 -0.0689314 0.3963704 -1.123479 0.77262235 -1.1569346 -0.46254942 0.98438543 1.3632746 -0.15123849	Hypotaurine zwitterion is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine.
12178130	2.679537 6.4297433 2.7221053 -7.479356 0.16676557 -5.4955287 -3.8481352 5.0380664 -5.0809164 4.578328 6.6605406 -6.9702535 1.3257402 -2.7165732 -1.3892553 -3.6040716 0.642093 5.591332 -10.623384 0.254415 -4.4929085 -3.3058193 0.19083656 -11.835163 -3.284875 5.853491 1.120457 8.901381 -5.635501 -5.9873238 1.3234283 -5.6452475 -2.618851 5.614909 8.58851 6.200647 -4.055321 12.951715 -2.061342 6.115605 -1.7273839 -7.5920506 -1.329332 -3.1531553 -9.170375 0.856432 -2.26855 4.511725 -1.4231286 7.4489207 7.241422 4.3104076 6.332985 5.092941 4.186506 -6.6836243 1.6207592 -0.004857868 0.076092854 -3.923896 -1.1893053 -10.81204 1.6031481 12.612632 4.9573135 0.61861026 1.1496602 -1.9268892 4.346928 -2.2551007 0.44864842 -0.60521543 -5.028647 5.0537763 -2.7749474 0.9970713 -2.5260532 7.287147 2.6156464 2.2348318 -6.837728 -1.1831635 1.0900109 7.2812047 2.5171123 -0.7996406 3.652427 4.0424485 13.296159 -6.5828295 2.4233575 4.8641715 5.6356664 -1.3453456 0.5543219 -0.46271145 1.5438449 0.20878166 4.8925734 5.8946705 5.449693 3.4216626 -5.67221 -1.84548 -8.131188 4.4261274 0.35808203 1.9144169 3.4520278 8.032109 -4.40968 3.4336958 -9.098114 -2.5962858 1.2308252 -0.2435378 -4.00404 5.0220556 6.074858 8.890173 11.482391 3.2999556 -4.9645386 -0.76349235 4.6396565 -15.145857 7.4749165 11.816081 -0.55388975 7.5790157 10.89222 -6.125614 -4.5025215 4.603084 8.464419 -2.5997446 3.048876 2.87597 14.18145 1.2959765 -7.2828126 0.73290825 0.31294486 4.969055 11.619294 -16.221111 -4.4653907 10.712591 -9.01956 1.5555906 2.4588034 -0.0360149 -8.546241 3.0991125 -4.194941 3.5846188 6.136044 10.867826 15.73567 -2.0040462 -11.490276 2.6248198 -4.947139 -7.268097 8.057281 0.80557555 7.1983843 8.745306 -5.4742694 7.9071336 4.5076895 8.959799 -0.6810959 0.95301497 -2.8679655 0.16093159 14.051685 6.0538874 -11.285844 -11.525435 0.6395029 1.1935318 -5.741045 1.7701939 7.1552143 4.145873 -1.7967997 0.9637154 5.144389 8.145534 2.0358593 13.1142235 -2.1409788 -0.41734153 0.5849958 2.0286689 3.120369 6.6446834 4.7432823 2.1412716 -5.3285866 -0.390146 3.579521 3.754378 2.4590962 -6.9895616 0.22334714 -0.59433836 0.67693347 1.2699258 -3.6832159 0.12827267 5.086772 -9.151946 0.25444692 -1.223066 -5.4056983 -2.9434965 9.630673 -4.2066 -3.2741086 7.258285 -5.0059204 6.21338 -18.352755 2.3871002 -5.6098466 1.7069503 -5.923236 6.475115 2.0668929 2.4898965 -4.077903 -5.5932064 1.7530992 0.21265766 11.645996 -0.42227876 -6.330359 -1.752162 -1.233995 -2.4910653 3.5697863 -3.0174208 4.389742 3.834593 0.62386173 -1.7520865 -3.7873366 9.071236 7.003982 -0.12317243 -1.2645128 1.5831149 2.297524 -4.5956817 7.328539 -7.639209 -6.5795865 -3.40281 2.2328296 -6.335295 -0.66347164 -4.34924 5.3560963 0.25988665 1.6626171 -5.5185757 7.9555035 -4.061367 -4.25644 -3.2167137 0.24123102 2.1488886 2.3641934 13.041293 -3.8130655 -4.4442964 7.425942 -3.6459594 -5.7564263 0.85371 -3.0136967 -1.6927167 9.599003 4.112103 1.5037702 -2.2788126 7.433958 6.2682967 7.849982 1.9535261 7.726934 -1.4752834 4.1430864 -7.27553 4.303274 -0.26952976 3.9259787 5.185976	1-oleoyl-sn-glycerol is a 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. It is a 1-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
92136197	0.58092976 5.7669673 -3.1135283 -2.2910635 0.2368223 -2.5977724 -8.096307 3.1597414 -8.739162 4.670244 12.325629 -9.766581 2.6561944 6.7979846 7.3791337 -5.73027 2.3432744 -1.2686915 -13.035449 6.9715333 -9.055946 -4.5982704 1.2550153 -6.577644 -1.2682712 1.8624442 -6.010069 6.518428 -1.0181785 -11.410218 -2.4208436 -2.756826 1.5050972 7.7168694 3.0625656 5.2980924 0.41749007 6.343737 5.6904917 -0.42870533 -3.8655527 -3.0119863 -0.009949394 -8.585374 0.53424215 -0.1233546 10.477976 -7.856771 -1.2396256 5.531945 9.764108 -0.29666018 6.7851057 6.6508293 2.3092723 2.539854 -4.32022 -7.4195037 -6.2234964 0.7756309 -0.31068236 -4.5461683 -0.69744474 6.2343183 0.11118573 4.74702 3.083642 -0.6090585 -2.0202408 4.0770626 0.80009854 -2.338123 -3.2632885 1.0882133 -3.807065 -0.645255 -1.928875 10.313996 9.880588 5.3265066 2.6835294 -2.2276607 2.1714125 3.19556 2.3429465 -2.1573334 1.8933581 -1.0851724 12.782224 -3.4920611 1.1996001 -5.740754 -0.7701991 -2.1038482 1.3488096 3.556113 1.9861922 0.030173188 -1.9543004 3.0375547 -1.736963 -6.2085223 -5.189314 -0.67670965 0.44454408 3.2784858 3.9106333 -3.2233558 0.9468267 5.096379 -8.223192 -0.25207937 -7.138811 -3.5813022 3.1648846 1.2124443 -0.672889 3.231491 1.7127981 8.548842 6.2065973 -3.8937201 -4.1024513 -2.5232275 8.882277 -9.749808 6.3208575 8.363317 0.066637695 4.7440925 9.169555 -5.144578 -11.307491 6.5641093 9.182661 6.432037 0.6540586 -6.22108 5.1252127 4.803047 -3.1461077 2.3451016 -2.0649595 1.9114374 11.484601 -8.278521 -2.6159267 4.2438617 -6.0127234 0.5274305 7.7832656 -7.217864 -13.004194 3.2630239 -4.7644424 -0.882757 5.3652306 1.1883425 0.6958446 -7.530833 -0.9444463 -1.12788 -7.4311385 -0.7605322 11.363691 -3.6105235 13.039545 9.171967 -6.1180377 0.5891131 2.9657474 3.4430728 5.4196544 0.74817574 4.427534 -3.985934 9.60837 0.33764616 -8.240865 -0.85629326 5.5320525 3.039793 -8.623967 -3.2926533 3.661923 3.4011474 -12.292604 9.1268015 -1.1632814 0.46917576 7.2107487 2.818242 -1.5513477 0.9882988 -3.2176766 -4.7359295 4.9468455 -0.0150692435 -0.28201222 0.41536325 3.130402 -11.807697 2.844173 3.2211409 -0.69104654 -0.054994628 -1.2606936 -3.4765878 2.2356412 3.9406495 -7.1373415 11.037857 8.470418 0.5317719 9.51366 2.1550345 -3.0762374 4.476159 -2.6060114 -0.937518 3.4248538 -11.67915 -8.0312195 -4.046118 -8.538413 1.748512 8.152317 -8.4828415 6.6284943 -5.4314537 6.9320235 11.647198 5.289273 -4.7210655 0.01597771 2.171801 -0.7814391 3.130241 1.2237949 1.0694437 0.9477105 -8.486724 -2.7181444 3.6537647 -5.5864916 -4.0865808 10.692324 -1.8098978 -11.139415 1.5311152 1.3032876 5.299492 11.32933 -0.2903065 -3.5966926 -1.6444341 5.2432523 -0.5207069 -1.0498275 -12.255854 2.1072032 -0.3108794 -7.295542 4.689663 -4.8158603 -0.5240074 -1.4380102 -1.8720007 6.031566 8.172995 1.6030409 -5.1409507 3.3052406 9.833051 13.241054 -7.77205 3.0124106 8.090482 5.522573 -3.848664 -9.564221 -7.4170785 -3.36434 10.964013 8.08384 0.4976374 5.2204266 -3.538655 4.541849 2.265632 2.99839 4.503212 6.1676674 -5.8877745 9.199208 -3.5061812 2.9372797 3.8600335 -0.2862426 2.8233523	Pyronin B-FeCl3 complex is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).
92732	-4.5598993 1.918752 -1.0830112 -0.8853043 -0.47021523 -7.1037445 -7.150174 -1.6711323 -1.2812604 1.8553019 8.718017 -10.219763 0.6927767 15.9900465 6.6572676 0.8241782 5.647293 1.6323895 -9.845913 7.605159 -3.3049033 -0.8801176 -0.09997603 -7.456533 -0.752784 0.5440937 -2.5365782 12.77705 -2.661195 -1.4031261 3.4624078 -2.7527318 4.645341 5.036345 0.9892802 2.8018646 1.0558283 1.7916889 -0.40264803 -2.2071726 -1.8074958 2.7771652 -0.25230265 -7.231891 3.3547795 -8.468573 7.749437 -6.694081 4.1938987 4.912815 5.251003 -4.214337 3.4253109 3.1159048 -1.4616297 2.0961976 -4.693089 -2.1323152 -4.5593204 -2.3948705 -4.748917 -1.7907975 -5.400093 6.3438873 1.7315459 -5.197263 0.18931724 0.44620755 0.78606445 3.609579 0.93362796 0.4911448 -0.69021773 1.0879738 -0.67848146 -3.2999563 -7.7875414 12.056616 8.546572 8.113924 0.2594185 -4.727663 -1.2449963 1.7894523 2.340306 -2.8287258 -1.5970104 -5.8737683 13.747006 -5.069283 -2.416706 -4.9735603 0.7652981 -0.7896663 2.3450253 4.180891 0.51389855 1.6837089 -2.18782 -0.45577586 0.179887 -8.805388 -7.838416 -2.4678574 4.042473 4.054836 0.64188147 -9.249012 1.3932463 4.641624 -3.4324803 -3.179407 -5.3628926 -2.3467314 9.904354 -4.20629 2.5365443 0.80873775 2.9968166 4.3003173 3.8365486 0.781265 -3.7189293 1.3806157 9.531735 -11.144638 8.182885 6.0669537 -4.3860106 4.184129 3.2017202 0.6694593 -10.70688 2.5722885 9.867786 6.097791 0.16202375 -0.40941584 4.3045444 7.362238 -6.3949037 -0.9847444 -1.7377418 2.780822 8.342537 -7.0332284 -3.298092 1.1484137 -5.8494883 4.26703 6.4198065 -3.5652168 -14.017087 2.7617853 -3.057508 3.7223842 6.35325 0.7577027 3.5955644 -7.3262153 -6.4619923 0.10163938 -5.8289347 -2.7290773 6.9689965 -4.724585 9.638537 6.6649075 -3.2459402 -3.9248307 1.4456707 2.5562003 5.9209127 -1.5283884 2.6221168 -3.2618587 2.413361 5.6510963 -7.269401 1.6114697 5.6319304 -0.18422562 -5.909953 -4.1012797 6.809086 -4.938684 -5.39868 4.4471607 -0.796636 3.5589905 3.59166 -3.418404 3.006272 -1.4626282 -4.6079726 0.9533109 1.950984 -3.5045896 1.4361109 0.8126209 5.663443 -5.0598726 3.9985776 2.1146708 1.5794412 1.2582059 -1.5788572 -1.3350034 2.3169327 3.932831 -2.1678262 3.9579697 0.7597893 -1.1152912 4.6469965 1.6778518 -0.44815493 3.7068667 -1.4957101 -1.6221142 7.540044 -10.051955 -5.860046 -1.2381809 -7.015649 -3.2676804 6.2947145 -2.8643088 -0.8870852 -4.3596196 3.6155078 8.439383 0.942618 -3.481089 -1.0912699 1.8648866 -1.629617 1.3480029 -1.0531244 -0.87485135 -0.32868138 -5.9092937 -3.639747 0.073970035 -0.34517935 -1.9770967 3.4705875 0.12608883 -2.9688892 0.7889501 1.0558287 6.9754443 6.6662774 -0.08138008 -4.790129 -0.2034939 1.7873611 -6.5416303 1.2955831 -5.3350186 -3.0517597 -4.9310904 -6.401651 2.9726832 -8.271987 -1.0433669 -3.2179847 1.6360254 0.98181105 5.5647073 1.9641759 -6.4729624 -0.026907958 10.373304 10.596737 -5.9085903 3.4907649 5.270577 -0.24323341 -2.7079377 -12.672504 -6.2867537 -10.414317 6.6467147 7.3955936 -5.3669033 4.5371304 -0.3490982 6.7909493 -0.6548064 0.30706817 0.22151527 10.519187 -3.5252533 2.2031968 -5.0041447 -0.25817215 -2.5398138 1.7299086 7.1318254	Laudanine is a benzyltetrahydroisoquinoline that is norlaudanosoline carrying four methyl substituents at positions N-1, O-6, O-7 and O-4'. It is a benzyltetrahydroisoquinoline, a benzylisoquinoline alkaloid, a member of phenols and an aromatic ether. It derives from a norlaudanosoline. It is a conjugate base of a laudanine(1+).
86289715	1.2520659 2.7913601 0.49433172 -5.393297 -0.68319726 -4.6244583 -2.145443 3.4107738 -3.9833086 2.68636 4.613578 -6.5839543 1.5190233 -1.0682174 -0.51401997 -2.1080348 -0.12522438 2.7688315 -7.559434 0.85211974 -3.6137238 -3.6143887 -0.25336167 -9.8249855 -2.9853725 4.6955323 1.5815644 8.118286 -4.1997147 -4.230084 0.4432129 -3.1004207 -0.9458018 4.7722106 6.5706487 5.331052 -2.7729998 8.379942 -1.9013066 5.0348134 -1.109081 -5.314117 -1.047257 -1.7420553 -6.5586963 0.5861345 -1.4533545 1.6811333 -0.8795899 4.509925 5.0371375 2.6864154 3.2690215 3.6420014 2.7143955 -3.9928765 0.76737046 0.8810464 1.2239442 -3.0228891 -0.9588417 -7.287336 1.2090508 8.894776 2.4215777 0.6582109 1.0058581 0.2912212 2.3853009 -2.7352486 1.494852 0.43426472 -4.2743554 3.0511496 -2.2904317 -0.06659305 -2.5446107 4.9035797 2.3842146 2.7745523 -5.2584295 -1.1321635 0.28836754 5.5496254 1.7571977 -2.1638231 0.14570564 1.4479588 8.503684 -3.8214402 0.76733446 2.635631 4.3461776 -0.3654495 -0.064326406 -0.15322158 -0.061330706 -0.61402583 1.1730777 4.709001 3.9846783 1.7887387 -4.1721745 -1.6519734 -4.487668 3.3643289 -0.7151408 1.7741892 2.3306155 5.172796 -3.074864 1.9991395 -6.748454 -2.2407265 1.100811 -1.4046215 -2.3479226 4.5739245 3.9802997 7.4991283 7.39888 2.398452 -2.638517 -0.22234404 2.4715893 -9.70739 5.5084367 8.311811 -2.19927 3.4740689 7.2601542 -4.9662237 -4.181737 2.3068557 4.808135 -2.3678482 2.2096148 1.307888 10.217377 0.16350889 -4.0095453 0.94436675 0.03507727 3.7869546 7.0943007 -11.846091 -4.156125 6.7433705 -5.182054 0.28335387 0.6421356 -1.441556 -5.741615 3.020347 -1.7203054 1.8725346 3.3047922 6.6574063 9.409734 -1.3322346 -6.837668 2.42969 -1.9615405 -5.278976 4.532794 0.5430222 4.4396167 6.9431825 -2.594007 3.7792933 1.2895983 6.8723817 -0.7266189 0.97016823 -2.2725916 -0.5658448 9.175951 3.7059186 -8.14001 -8.317521 1.3523397 -0.47935504 -4.7306314 0.73683167 5.080409 3.3579936 -2.8053272 0.414419 3.2924159 6.05364 2.608864 8.630189 -1.0249507 -1.2991197 0.5529884 2.1277921 2.9310236 3.6511948 3.9361074 1.1778545 -3.84575 0.75007963 2.423545 2.4806426 0.9496641 -5.518576 1.459529 -1.297977 1.5489452 -0.60285586 -1.8518448 0.27993578 3.194645 -6.01027 1.4376107 -1.3254894 -3.91039 -1.7414423 5.722779 -2.6659167 -2.1599164 4.8378863 -4.1466694 3.6901097 -11.715997 2.341913 -4.132282 1.4441075 -3.8745115 5.7396283 0.8487212 2.3471107 -3.5043745 -2.8906083 0.9627822 -1.3977079 6.3767853 -0.66252255 -4.172756 -1.0480009 -2.1257377 -1.4037254 1.7122293 -1.4623177 2.6168065 2.5378282 -0.20119648 -1.6041157 -3.5891237 4.733888 4.99364 -0.088906735 -1.0836997 2.7279255 0.42043918 -2.7571466 5.4647293 -4.5959 -3.921106 -2.2996044 1.0047244 -4.118615 -1.2557673 -2.5083773 2.3208308 1.4189948 3.5930111 -3.9464958 4.811286 -2.8777122 -3.0610485 -2.9244602 0.17004317 2.310675 0.9320757 7.632525 -2.2677827 -1.7686684 3.5810537 -3.4415367 -5.461688 1.4517608 -1.4173546 -0.7151067 5.018841 2.7303476 0.090849504 -0.3653022 4.489627 4.49203 5.1112986 0.96697575 3.636385 -1.6232748 0.8156434 -5.176285 3.034197 -0.016272873 3.197977 3.659601	(2E,14R)-14-hydroxypentadec-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-2-pentadecenoic acid in which the 14-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-pentadecenoic acid.
102571795	5.2336974 9.62568 1.4219127 -6.467671 -2.9031343 -6.5819073 -7.188206 1.3868848 -11.124626 7.6470118 13.471379 -6.583532 4.577243 3.027712 2.013134 -4.8037405 5.5091825 5.0033903 -12.372998 3.9955711 -2.397089 -3.093736 -0.52911913 -8.341671 -6.2618866 5.2164464 4.468589 11.281739 -4.6725774 -6.819583 -0.9594921 -6.1660204 -4.596081 4.7000556 14.390967 7.374033 0.77666783 7.1738234 -0.18823907 6.004787 1.8916222 -8.405316 -1.1896695 -0.30129465 -7.843071 4.076298 -0.41233668 1.2011117 -3.6364799 2.9161315 8.946575 5.9787984 6.611139 6.195686 1.8993953 -4.2518873 -1.6727504 0.9805509 0.58148587 -4.4029145 1.1116756 -8.639175 -1.0070057 10.148942 2.6783864 1.0436531 3.285268 -0.3372692 4.7785077 -10.765454 6.1112566 -1.3240542 -5.036671 -0.015656643 -2.209814 3.3179898 -4.3194675 7.487409 3.7145844 3.3240056 -3.594689 0.5377345 2.501784 10.543515 2.2891214 -1.6309246 -3.12182 -0.76111007 9.200087 -6.7932825 2.5478988 2.8034966 7.176905 -2.733785 -2.8001099 1.0542177 -1.5850707 0.9992108 -0.40577704 3.1888182 4.799932 -0.0047641844 -5.7249727 -2.1819904 -7.037852 5.9436054 -2.3025367 1.5434891 4.111015 6.3948784 -5.3064494 -0.38803846 -11.374811 -5.3299794 -0.7484666 1.7843333 -7.9195137 7.647118 6.3343678 8.851313 13.919813 -0.887656 4.037036 1.5573789 9.039451 -17.307909 9.4856 12.853756 -5.5461435 8.914435 9.454097 -6.677818 -4.5906124 2.0166917 7.844682 -5.1912804 3.3015954 -0.74395674 11.755744 3.630572 -1.6109529 0.11327546 3.8141103 5.632055 8.31482 -14.098477 -3.128894 8.453735 -6.012757 -1.6637894 -1.9459276 -2.4638762 -10.538243 2.4377398 -0.9632003 -0.5935593 -0.88685477 8.261595 12.737515 -2.5792832 -10.317435 7.429684 0.22977483 -5.025992 9.531352 0.24516447 2.0136757 9.714037 -2.8675075 5.0227513 -1.6569353 8.330933 -0.97088027 3.8328476 -0.8574033 2.8908968 11.222572 3.1868393 -4.8685317 -5.117263 2.0236964 2.9652774 -6.226958 -0.4446766 6.6719637 1.845372 -5.2128963 -1.6443527 3.9904108 7.174137 2.9917073 10.730099 1.3386366 -2.4412997 2.9315193 6.495575 7.2617865 3.2106466 5.9231563 2.0602846 1.4130841 2.3694477 1.5899035 -0.315649 3.5647166 -4.7295504 1.304424 -6.0388203 4.51797 -2.7356262 -2.6544168 3.0107884 7.555561 -8.173581 4.612196 -4.0176244 1.6557698 -8.196704 4.7163744 -3.7914977 -3.0963316 8.856422 -5.5341167 3.4929037 -15.043401 4.607147 -7.8930597 -1.4131832 -4.709143 5.2950935 4.812573 1.8812823 0.18757942 -5.331351 4.520958 -1.3219473 8.192978 -4.3145423 -7.547572 -7.753751 -2.8242779 -1.4954865 1.5259228 -4.04605 0.56015855 5.278497 -3.6664054 1.1460423 -4.4284496 10.902685 9.1157675 2.8963456 -0.7956177 2.554156 3.8555946 -6.0605454 10.270496 -0.6917844 -9.200738 -6.0316496 6.0894 -4.9314575 -4.1348953 -4.225062 1.7588767 3.7721477 8.440969 -3.174531 8.821516 -2.3028278 -4.668482 -1.8271431 0.6784018 2.6524436 -1.2562675 11.674207 1.0070086 3.552181 6.825409 -4.6796427 -7.733901 7.2624636 -3.8009028 3.343923 7.6151533 7.5291123 1.0581368 -4.0489507 6.906906 6.9648743 5.5726357 2.6022494 4.7466216 -1.8895214 2.4834752 -1.2082928 0.7903245 1.8887897 1.9883422 1.2748868	5-HEPE(1-) is an icosanoid anion that is the conjugate base of 5-HEPE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HEPE(1-). It is a conjugate base of a 5-HEPE.
5325	-1.5133222 5.430847 -4.194285 -3.2294524 3.6521554 -6.2830424 -7.4799542 4.3254232 -2.3333912 3.7789612 6.2190404 -6.6497736 1.0381253 6.816855 4.0595217 -4.078355 0.18463972 -0.038827837 -10.173058 3.892555 -5.7241354 -2.0137103 -0.85130817 -4.1575 -0.7291148 -0.91679645 -0.6137854 5.1779304 -3.8632205 -4.253305 -0.58237565 0.7048949 2.1177182 6.087647 0.5647285 5.38786 1.8958929 2.8027136 1.3912158 -2.1046293 -0.38340855 2.5627418 1.6487724 -1.0503417 -4.767959 -2.6264284 7.7891936 -4.0510864 -1.4767885 4.5167503 4.68909 1.684057 4.5627937 3.2685578 -1.1788675 0.20810378 -3.1758187 -3.0782504 -4.8321886 -2.1209407 1.8559164 -0.1728558 1.116399 -0.4834878 -4.6117735 1.1703873 -0.08157706 2.2384639 -1.6229235 3.3983052 1.7453247 -0.10562811 -3.5118535 -0.51048833 -3.1688895 0.6145979 -5.325898 5.359366 7.301342 7.8392854 2.132025 -3.4840987 1.9602702 1.6791947 -2.891553 -0.059045047 -1.0972875 0.22913034 5.851681 -2.5469568 -3.3992097 -6.108703 -1.4587848 1.7856168 0.68311274 1.5357292 3.0357726 -1.4067287 -5.0254107 1.9005167 -4.6825833 -2.435035 -5.2508082 -0.055734415 3.188412 -0.26591653 -0.034012888 -3.7930326 1.9625069 2.4120133 -7.8154573 -2.395617 -3.3184984 -4.545887 5.9856167 -1.8999116 5.2252545 2.9978292 -0.12293959 7.504065 3.5532408 -2.9593036 -5.9972315 -3.457852 7.760741 -2.970798 8.897051 2.2452657 0.09913413 3.6535802 5.2494903 0.7611738 -5.2512145 3.1438487 5.1652164 0.73299426 -0.6326754 -4.566886 2.851369 5.505542 -1.5743517 -1.875207 -0.7030287 2.7075965 8.112106 -4.4851966 -3.7238524 4.191076 -7.5687017 0.15237626 8.854764 -4.8012595 -7.066325 0.086192176 -1.9478071 -1.3746498 2.981756 0.08691959 1.2276585 -6.050297 1.0894246 -2.1354475 -7.0553455 -0.50273275 4.8283486 -3.8694594 7.939086 3.4655378 -2.200465 -3.3401933 1.2835588 -3.37188 6.649215 -1.1175431 2.8897498 -2.1893797 4.4707046 0.33154622 -2.0211823 -0.13622531 5.00984 1.2739903 -1.4540972 -1.6804202 4.1860976 2.4161277 -4.071885 2.417347 -0.2543558 -0.72925097 9.1849785 -0.9326096 -0.510729 -1.2880256 -3.5847483 -3.2978559 0.27181253 -1.7354283 -0.09875706 -2.9879026 0.58850664 -10.319178 2.692008 4.0425005 0.3257611 4.568106 0.29023734 -1.6759739 8.729767 4.1638145 -2.7091508 7.8582826 2.7238157 6.137624 3.577848 4.2387934 -0.5609701 3.6435204 -3.3520508 -2.5490093 0.44650552 -11.675167 -7.9823008 -1.3179492 -5.098389 -0.938781 6.389643 -3.4964542 3.934224 -2.2108095 -0.75875294 10.03347 1.0893388 -2.954902 -1.4000857 2.6921997 0.43785685 0.39899537 2.3341045 -0.33853555 1.3196437 -4.560916 -2.610207 -0.10382602 -2.0768461 -1.311887 5.9181657 -1.4914204 -2.7176604 1.1487439 0.81422716 4.7927065 5.876108 -0.5316516 -5.642517 0.4569263 2.6374657 -3.371378 0.54007864 -5.4456053 0.007264301 -1.7717923 -3.8580134 5.741954 -3.8238902 -1.4309715 -2.0855029 3.2466416 -0.15596175 5.71576 1.1801543 0.20332947 2.2811832 6.011128 9.862421 -6.3158045 4.3706074 2.6689985 2.4887402 -0.10669105 -4.66776 -6.2323956 -1.0351446 7.3127418 4.7661533 -4.109462 5.076194 -0.9922099 3.1668098 -2.8980594 4.031265 -0.7931777 4.6515956 -3.3994834 0.009297509 -3.9225984 0.5222327 3.4143455 -0.021793142 1.3615091	Sulfamerazine is a sulfonamide consisting of pyrimidine with a methyl substituent at the 4-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
441248	-3.0156384 5.680421 3.5641901 -0.6514531 0.38321427 -17.42313 2.100004 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.621466 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404038 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.5554175 -1.2270783 18.21573 6.2506 -2.5790226 8.912764 1.5489719 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773434 2.6123803 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624516 -1.0004293 -0.14575222 -0.31283554 3.6748881 -1.4741967 -3.79322 7.765076 2.8330188 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.6363132 7.9330134 3.0964508 -1.5401485 2.1666486 1.7829067 4.2865148 -6.762325 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.8152657 2.7135582 -9.89644 -3.3403144 5.7920923 -15.893104 13.864364 7.3369083 -10.627998 7.357533 0.09222978 4.7523613 -11.119014 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.900019 -0.08366779 3.5998845 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546462 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.72834 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.45236927 12.011855 11.693874 -2.8398209 -1.6615162 -9.02425 1.6792967 -8.6778755 0.43218178 0.8979102 -3.1821642 2.643866 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.291048 5.5715857 0.49096274 6.7232337 1.921892 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067775 4.626726 11.323122 4.173009 -0.8849814 -1.3674092 0.5186644 0.11566678 6.7783012 2.022514 -1.7408844 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.9268897 3.4121532 4.264014 0.04057984 1.9982303 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819297 -2.1532805 7.223575 2.1306431 1.411733 -5.7355113 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.34460115 -12.434985 -5.606279 3.1432872 -5.907887 -5.9274664 2.1298008 -0.8459115 1.3950286 -3.2963898 6.32989 4.954126 8.969791 -1.9347847 0.9374967 0.640154 1.1638666 1.2708904 12.996082 12.440014 -1.3949245 -5.772747 6.3572984 5.883057 -0.13015234 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.110266 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909296 3.4862492 -13.641368 -1.9073099 -2.9195173 7.5373664 3.6764088	Beta-D-Galp-(1->3)-D-GalpNAc is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has a role as an epitope. It is a D-Galp-(1->3)-D-GalpNAc, a galactosamine oligosaccharide and an amino disaccharide.
17756763	9.705919 29.254282 9.366317 -26.33427 11.122474 -44.219692 -7.929687 25.41892 -7.719217 18.116163 21.366386 -39.218575 -6.0199285 -7.0947275 -3.3480654 -16.413845 1.8545945 11.780024 -61.570747 16.244968 -32.852066 -35.277344 -11.446749 -52.991554 -21.429884 27.200682 5.006107 40.54241 -22.678097 -27.779339 8.24506 -21.1592 -3.5672214 34.25801 45.529877 20.40069 -23.45718 64.358734 -8.109401 26.949087 -26.62034 -22.734852 -5.1020327 -9.483865 -46.95557 -4.708642 -9.193767 18.470064 -4.346341 49.09693 38.972214 10.239772 31.509188 21.975231 36.73711 -27.354036 5.0215297 5.215669 -7.7978225 -16.86515 -0.879919 -51.63836 12.0424595 58.551388 14.755603 5.310525 4.7403674 -2.0525236 16.702513 -10.927716 -2.1068394 1.8292329 -37.45934 32.039375 -8.037333 -2.7411013 -27.576786 36.66541 5.024018 12.406107 -41.22175 -16.320436 -5.124741 28.925505 14.45844 -9.360786 26.655003 15.708348 58.6794 -26.546886 8.060765 23.526537 18.520084 2.5664573 -4.218736 -6.2983828 20.936676 -4.393181 23.113007 20.714512 34.88779 19.473106 -36.733994 -7.6146007 -22.711308 20.432205 3.8307848 2.5611563 11.598873 46.968346 -30.768108 22.215576 -28.555317 -3.6484184 24.01393 -11.628355 -9.917513 21.689377 36.38537 39.589577 51.969997 16.68136 -45.111855 -8.046934 22.208685 -73.00345 51.859566 52.726242 -9.324149 34.132812 47.44686 -17.71567 -33.70855 41.01644 53.012142 -7.839981 24.018251 8.515641 68.42394 14.445523 -31.39192 1.7562584 -0.6040005 24.151289 67.50153 -64.882515 -23.23607 61.61478 -44.2937 10.716627 24.829134 5.274078 -38.489838 13.290967 -21.183836 22.245949 49.036446 54.191277 77.62179 -9.616011 -59.295135 7.665312 -37.62668 -28.910654 32.469982 -4.3813915 60.540665 42.78739 -35.030704 24.68875 26.807196 50.27683 5.323075 2.7651703 -14.165517 -3.5804636 68.899216 35.270138 -48.098106 -53.658752 -4.8059907 6.466118 -31.322577 6.028464 32.129448 14.882173 -5.7431226 -5.709972 27.261307 31.956493 19.155685 57.706085 -4.6951647 4.3542356 -3.5187807 12.031571 9.565643 25.83827 16.522179 7.943528 -31.061064 -10.583846 23.355598 31.792168 17.146494 -25.375856 3.6758661 4.153132 4.2814507 21.166746 -11.58191 -9.088837 10.996472 -34.396637 -7.328686 8.3209305 -30.435593 -7.4031706 39.99351 -19.259 -18.011839 20.360916 -21.364027 30.838108 -73.80542 -3.595217 -32.49697 7.7712727 -21.89808 31.735466 3.1550252 13.98565 -20.696661 -19.226204 4.3555355 6.6840196 58.54311 -0.86037153 -32.88814 -2.9947176 -4.9635353 -10.166449 13.771841 -13.319952 27.106327 10.700253 8.246361 -19.235836 -19.174484 20.732243 28.27448 1.0392611 -12.271257 12.462694 8.600093 1.845426 23.630957 -46.097664 -28.52514 -7.9776382 -0.59306437 -28.785778 2.3560874 -21.39325 30.138437 -5.5484796 8.653034 -17.611616 40.146023 -15.205928 -15.601327 -13.614437 9.656105 4.6768503 26.112724 51.993767 -20.937754 -32.28584 32.99796 -7.52973 -17.451345 -10.455941 -10.0802355 -4.4809914 40.962826 2.6417696 3.9516106 -13.589809 31.469687 14.878396 38.10746 -2.2804909 43.584156 -7.6570544 16.791124 -53.08948 14.587609 -4.4087524 22.715706 27.821712	Beta-L-Ara4N-lipid A (E. coli) is a beta-L-Ara4N-lipid A that is isolated from E. coli. It has a role as an Escherichia coli metabolite. It is a beta-L-Ara4N-lipid A, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a beta-L-Ara4N-lipid A(2-) (E. coli).
25674	0.06283724 1.7656283 -0.021957658 -1.7766075 0.79851085 -2.6347103 0.17988735 1.810999 -2.0291498 1.6603978 1.5919149 -4.3926024 0.7389053 -0.2819415 -0.8392529 -1.8134335 -0.75430334 -1.0048578 -3.9424262 2.5086749 -2.8722 -2.5887315 -2.3736134 -4.4546413 -0.7938185 2.8265948 0.6513116 2.3098733 -2.1366951 -3.861943 -0.7318857 -1.3929753 0.49044606 3.834328 2.6135237 1.8708693 -2.3545265 3.5706124 0.76466763 3.279459 -0.9704601 -0.8619236 0.2634221 0.39248002 -3.9433074 0.042551443 -0.22535735 0.7970433 -1.0889896 2.1879547 2.1424534 0.33948812 0.56562585 2.096147 2.311645 -1.0749745 1.1984137 -0.315538 0.11584103 -1.5777297 -1.7716477 -3.9685173 2.460545 5.4284644 -1.6509056 1.8044742 0.82536906 0.90765256 -1.2604697 1.3470883 0.4891504 0.9795582 -2.5849197 -0.011363961 -1.5261557 -0.26842153 -1.2826612 0.9296711 -0.71904695 1.2861953 -3.0288672 -0.39503825 -0.16785099 2.5104487 1.4734442 -1.7226225 -0.54260325 1.6708732 2.24162 -0.23716496 -0.7868138 1.4045001 0.5304099 1.870574 -0.47194612 -0.0989292 0.29210675 -1.1251175 -0.11907917 1.0086408 1.1665611 2.1826465 -0.6765542 -0.31181136 -1.8607835 -0.38140988 0.29716027 0.9924261 -0.6998811 2.0380492 -1.1321689 -1.0186156 -3.5851374 -0.30420685 -1.1322056 -0.94066083 1.0628206 1.3011907 2.1211758 3.133308 0.8114933 1.2082646 -2.3937695 -0.25970978 0.75524807 -2.0932457 4.128547 2.6548939 -0.7906209 0.4690858 3.9662602 0.27090696 -1.6788238 3.0025651 2.2646697 0.03600432 -0.93050516 1.3501862 5.2327733 0.6278432 -0.46539402 0.93745685 0.5060164 2.7038665 4.847836 -3.6488798 -1.8024615 3.3300078 -2.361676 1.4763649 0.59384984 -0.24710454 -2.8164392 1.1173964 -0.6740386 0.8453173 2.00067 2.6952848 2.9952836 -1.5975053 -3.9300127 0.5463448 -1.0760089 -2.7865071 0.8607713 -2.1434991 4.2332244 3.0999691 -2.0702877 0.72137 -0.45773235 1.9399253 0.9797493 0.4610509 -0.21665008 -1.0450413 6.119272 2.453349 -3.1421704 -4.1636753 1.832951 -1.1294376 -2.6096091 -0.40553313 2.9515314 2.6393776 -1.8776448 -1.3959463 2.1012998 1.5130233 2.5446253 2.9392893 0.4852686 -2.2073572 -1.3626841 0.8126548 -0.07547653 1.3629864 1.5698968 -1.3215256 -3.0559385 -1.5353562 0.54762375 1.8121605 -0.5049631 -0.7251673 1.4068074 -0.44523787 1.796583 0.64765406 -0.5688895 0.5680449 0.8195443 -0.9960515 2.0592625 1.2135005 -2.9157975 -0.20735244 2.7192166 -0.19123265 -1.2334839 1.9991041 -2.1467426 2.14634 -6.4398127 0.47449982 -2.2281528 0.29335222 -2.4638097 1.7647474 1.0676396 2.435066 -2.3899632 -2.3477669 0.4614812 1.0723649 2.832838 -0.31576204 -0.30652544 -0.82150745 1.1069012 0.33284414 0.9166834 -0.31074524 0.074460216 -1.8044395 0.9139206 -2.074356 -2.3084638 0.15114185 3.2648697 0.8814597 -0.72970074 0.71459144 -0.5520648 0.11552143 3.4947865 -3.542342 -0.43220514 -0.63745034 0.5935224 -2.5578408 -2.0869324 -1.4438983 2.205733 0.52909255 3.8031676 0.13436177 3.7179883 -1.0192418 -1.5169853 -0.7810917 2.994031 2.7108037 3.2624552 0.37136567 -0.7025131 -0.9357436 0.21953523 -2.317682 -2.2313654 -1.2077624 -0.077835605 0.9318819 3.203771 -0.014180839 1.0389231 0.22347283 2.257512 0.37141392 4.859421 0.062552586 2.164294 -1.3857843 0.40922654 -3.5381336 0.7686913 0.5201226 1.6607058 1.5013356	L-ethionine is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has a role as an antimetabolite and a carcinogenic agent. It is an enantiomer of a D-ethionine.
21639410	3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078	2-trans-abscisate is any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid. It is a conjugate base of a 2-trans-abscisic acid.
77563	0.25714177 2.3385363 -0.25092527 -3.4759104 -0.07378766 -3.3701177 -0.7469967 4.236373 -3.3062577 2.8958297 2.6746595 -4.7379427 0.9316811 -1.201268 -0.94329 -3.0082388 0.7798773 3.3637562 -6.018281 0.111359 -2.6316652 -2.4719083 -0.69885445 -7.3771005 -1.734433 4.3774414 0.8787097 5.6485257 -3.3423796 -3.6505024 -0.48735344 -2.8826766 0.52364165 4.399498 4.4465227 4.7381344 -2.3464198 8.202188 -0.97211426 4.959777 -1.4780102 -4.826785 -0.106763884 -0.97376186 -6.532421 1.17344 -0.7829933 1.5538783 -1.2876981 3.6224012 3.9943438 2.0223238 3.9643533 3.5688796 2.4585118 -3.421999 -0.35548437 -1.1163918 0.67615545 -1.79419 -0.62010586 -5.707099 0.6175878 6.941795 1.7339365 0.80217075 0.083355464 0.089507446 2.951997 -2.3758888 1.1615304 0.19582933 -2.5449257 3.2729309 -1.303239 -0.4171764 -1.046417 2.875422 1.0968534 1.5295192 -4.22792 -2.445025 0.42631933 4.0252843 1.0506327 -0.6460258 0.7523171 1.8370078 5.5054364 -3.3458745 0.90592337 4.6048007 3.861181 0.10869166 0.053911313 -1.2340019 0.64871794 -1.0418984 2.3100696 2.9657433 2.8029118 2.1688485 -3.5431557 -1.3311895 -5.051792 2.8705566 0.12066316 0.7319254 2.7360575 4.380291 -3.1202579 2.864139 -5.5062294 -1.1947438 -0.16904712 -0.7547385 -0.044672407 2.7876785 2.5413957 6.225918 6.015777 2.524706 -3.3893406 -0.9181325 1.8792632 -8.3397 4.3276057 5.8692193 -0.3350036 2.8150249 6.526757 -3.7726061 -2.4945776 1.7642059 3.6933906 -1.721792 2.7958422 1.3100615 9.033854 0.3608352 -3.6347392 0.79690075 0.58214474 3.9895532 6.1998644 -8.816573 -3.533613 6.261037 -5.314103 0.5360074 2.0651345 -0.84594804 -5.221178 1.2082096 -2.3105865 2.1651409 4.305137 5.3896976 8.868941 -0.6530701 -7.1063814 2.6064334 -2.7586052 -4.1468825 4.0557594 -0.25857735 3.5410547 5.83738 -3.0985603 3.5097888 2.1176867 4.553047 -0.14709267 0.47295365 -1.4678875 -0.63894445 8.10235 2.6691246 -6.77625 -6.9842987 1.528322 -0.29923487 -3.4437308 1.1401777 4.592104 2.6890416 -2.2827015 0.14978515 2.8402705 4.628712 2.7598226 7.367536 -0.7929323 -0.79630274 -1.150615 1.6788821 1.7617291 4.248519 3.4641662 0.6531493 -5.4137278 -0.56686044 2.3381515 2.5445063 0.502066 -4.1857204 1.0194931 0.8102945 1.0693847 0.56432146 -1.9556814 0.98960954 3.2827287 -6.3293552 1.8136165 -2.6772354 -4.127176 -1.7345879 5.5246367 -2.3257382 -2.3496583 4.5691195 -3.911282 3.6876967 -9.776242 1.7906437 -2.797329 1.1031076 -4.413667 4.1917176 -0.33674625 0.65400636 -3.6080022 -2.2355213 0.22282349 0.4783037 6.2391844 -0.63152397 -2.7667654 -0.080558255 -1.3048028 -1.6993037 1.1059107 -1.2142111 1.3985046 1.0366759 0.9548847 -0.88576466 -3.0021222 4.499659 4.476882 -0.77595526 -1.0813091 2.04344 0.741076 -2.2067342 4.6827297 -4.714183 -3.6189313 -2.4727309 0.77479076 -4.4344864 -0.69052625 -2.7208407 1.5881699 0.32409543 1.7828311 -4.0063734 4.509496 -1.9576082 -4.0058527 -1.6232562 1.4676986 2.1618972 0.09100014 6.3357177 -2.3540354 -2.2038276 3.0338268 -3.0817215 -4.822141 -0.011608496 -1.3821144 -2.0229275 4.869934 1.3584156 0.6912959 -0.369283 4.7469144 3.898431 5.0209284 0.21476361 3.2829163 0.008785352 1.0808387 -3.2278464 3.3467534 -0.43452662 3.7607617 3.0695682	12-oxododecanoic acid is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. It is an omega-oxo fatty acid, an oxo monocarboxylic acid, a medium-chain fatty acid and an aldehydic acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-oxododecanoate.
4510	4.7117314 9.258675 3.3377304 -3.6859262 -0.19309442 -7.6703343 -4.114555 3.2376034 1.7991737 2.7726352 10.128974 -2.9145331 -0.11564971 -1.080709 0.24453147 -1.7978493 -4.3045154 -0.35616106 -5.914419 3.2855418 -6.600463 -4.5935965 -1.8535362 -3.3213365 -7.1095104 -0.7637476 -1.4007964 3.079931 -2.2975698 -3.2278342 -2.8560445 -3.546922 -1.0807022 2.4291239 3.092298 4.3894234 -2.2115293 6.877937 0.85536283 2.0566058 -4.4966035 -3.7116778 -2.063765 -0.37892807 -1.2109674 3.3026438 4.3607535 -1.52928 -5.3026204 -0.3243274 8.481132 -1.4381044 2.4206295 3.8238547 4.6806536 -2.195566 2.716198 0.9800466 -6.2324758 -0.26525116 3.4062982 -1.9698851 1.0838754 0.49068567 1.9779963 2.992267 6.2398024 1.1286895 3.0094807 -0.2628338 1.0004307 -3.37285 0.971445 3.3296592 -2.779723 -3.5316002 -1.7362871 3.3320267 6.911966 -0.6853143 -3.4874961 -6.9496713 -3.067925 0.6542746 3.1455598 -5.3126593 -1.2477183 5.3454933 4.1570153 2.5117273 -0.48359644 -0.17955393 0.25599682 0.18646495 -3.8081439 1.9469262 6.6013794 -5.4857235 1.0900267 1.88187 2.0798445 3.7800317 -0.65870965 -1.8189778 -6.3269944 -1.3094954 0.65809166 -4.045785 4.6971264 1.0612571 -7.912891 -0.68294317 -0.8971588 2.044315 1.6135546 1.6810626 -10.244252 -2.3964562 2.9248128 1.4678715 6.802248 -0.24818683 -6.350361 -8.250888 4.4529033 -5.1132455 5.4521313 6.742093 -1.6802157 1.2683514 -3.4290643 -6.616868 -3.0551507 4.23911 -0.45389152 2.5710754 4.236653 -5.823026 7.325857 -0.15401235 3.7785745 -1.7493279 -0.9798094 3.7766724 9.321231 -3.08437 0.4353459 11.8484535 0.29376566 -1.0371706 2.1556969 -0.32300425 -0.7688894 -4.5761833 1.6836109 4.378298 3.4339905 4.233312 2.0600057 2.9566026 -5.6891627 0.72989976 -5.4061713 0.6051396 2.5007532 -3.2634742 6.502923 4.2579346 -8.120573 -2.0874796 6.7084417 4.961996 2.0200555 -5.4574757 4.110169 0.01634783 13.309253 4.9761934 -2.5803838 -0.8059293 -1.3688352 0.9827026 -5.253056 -1.1474009 -1.742713 4.5076184 -2.7666314 3.0996144 3.1861138 0.87712926 2.50666 8.134804 -0.84953856 -1.3493987 -7.574067 0.22595644 2.8585196 0.16888979 -1.3594677 -0.24395533 -8.426428 -1.5185366 4.646777 5.722626 2.0158522 -1.8448848 1.6442224 -1.2214798 1.358377 5.660386 -4.5209546 0.2612136 -2.4302802 2.2467833 -0.8087977 -2.8246772 -0.36472082 -0.6392088 2.4401758 0.84489125 0.81487644 0.05445257 -2.4939554 -0.040524304 -3.2414112 -3.7828293 7.459173 -3.7913697 0.755514 -2.8062086 0.7846868 6.756325 1.0482552 0.83502626 3.4270725 0.11091593 -0.3738141 2.3107708 -0.45550954 0.6087509 4.1827435 -2.9990554 -1.7873654 0.08916053 4.059178 -0.3423734 4.911305 0.23821044 -4.24345 4.2417083 -0.6382497 5.6451154 6.5530953 -3.402904 -4.523899 -3.4106934 3.2290783 -7.1173105 0.9277508 -4.411254 4.771949 -1.3738617 3.768107 0.22224429 1.5041114 -3.4896824 -1.0660715 2.2473874 5.1846986 0.9308395 1.7920437 2.3501763 5.5843024 4.4589977 10.28652 1.7325349 5.5857916 -4.216317 4.114532 -0.0048182607 -2.7478204 -2.586472 -4.7244334 0.79285085 7.8418965 -1.1935155 -0.067743525 -1.9926594 1.1452143 1.1997813 9.841079 2.5214078 4.22416 -5.9890127 8.244525 -1.0514677 -2.7897155 -0.63016415 3.3055034 1.6183193	Nitroglycerin is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.
5317667	-4.4507527 4.6136413 0.48427004 0.74432796 2.185231 -15.253237 -2.743939 1.2851416 2.7717896 5.1824255 2.1694136 -7.1024504 -2.500783 8.940041 7.8149676 -3.7743807 3.0487554 -2.9810553 -18.94082 10.013929 -7.598322 -7.3331127 -5.127733 -7.780621 -3.3234985 -0.0012840927 0.030142128 7.435719 -5.750159 -5.903772 -4.8034153 -2.3255332 2.8296208 6.6452646 7.5766654 3.5782256 -3.6116135 8.41869 -0.35956877 1.203263 -5.364182 1.4336984 1.666934 4.084336 -5.104355 -2.0181575 6.771995 0.38741812 -3.0161366 12.380634 7.01446 0.35879618 9.859043 3.8183613 5.654669 -1.0344591 -6.6463475 0.52325654 -4.6372256 -2.141901 1.153219 -5.059024 -0.5722122 2.935521 -6.3728595 1.9825426 -1.434809 1.8764806 -1.8713553 -1.5500388 1.69698 3.467985 -4.579786 0.7185823 -2.0812218 -4.6342907 -12.594096 8.39049 3.0928144 8.302151 -0.3831923 -4.8546033 -1.689874 3.6127243 -1.495205 -0.5113414 4.561125 1.6612211 6.204468 -1.130136 -0.99527204 -1.382722 -2.4806695 3.503393 0.75267255 -1.7347612 5.7861514 -0.30013072 -5.164631 -1.0675586 -1.6188412 0.8400804 -11.037073 -0.8053748 7.7220154 0.7075993 1.6778319 -3.0313246 2.657937 3.6575642 -7.329853 -0.51610255 -1.4792883 -3.3360317 9.216442 -5.8707237 3.3110795 2.6119165 4.7379627 10.674568 7.548976 0.0098048225 -9.868309 -4.6214066 8.900092 -11.858102 10.896867 5.372668 -2.9543433 7.2497435 6.2340093 0.065121524 -7.5132837 9.678309 11.41887 1.6878618 2.3680606 -7.434992 6.9997473 10.395407 -8.894709 1.0515068 2.2536373 4.515803 20.63448 -3.983776 -4.834807 7.7547946 -10.12969 3.2611728 10.327622 -2.4618013 -10.143301 0.47927994 0.0461569 3.2971463 9.49276 2.9505353 10.512132 -5.976999 -9.671911 1.814196 -7.198558 -1.4962775 5.7717414 -5.225702 17.555443 5.156897 -5.678398 -2.0054405 3.09566 5.556465 8.090178 -2.0779238 0.67909014 0.115888506 10.21777 8.187312 -3.1961615 -3.7193599 2.403675 3.5469098 -5.1847205 -1.7379467 4.3130107 -0.88003385 -3.2622206 -2.029643 1.8838375 -0.11107223 10.854226 3.7902994 1.7074661 2.5692372 -5.6246233 2.9107795 3.8088894 1.0776844 -0.26408303 -2.3065696 -1.1004678 -11.995354 7.3800845 7.515758 2.9468846 1.1073577 -0.6341143 -1.5548499 6.015541 7.116557 -2.3676295 4.724575 -2.8048553 -1.0288628 2.3123643 5.6701317 -4.0886674 1.7989134 0.46163946 -7.079841 -2.304352 -5.1426954 -3.215554 2.7965584 -9.035948 -5.1054482 -0.6618872 -0.15873021 4.403498 0.43771318 2.4888139 7.1119304 3.394675 1.6416118 -3.4634848 -0.7685941 5.7564087 -0.6280334 -6.927438 -3.3072803 1.6275871 -7.4413877 -1.789727 -2.3345077 2.5279636 0.14264542 5.6137624 -5.658847 -3.5469537 2.4412785 2.2615187 6.966546 -0.6104293 1.3034377 -2.0441284 3.975215 3.2533922 -12.832555 -2.4502854 -2.515823 -1.9833063 -5.8915133 -3.3495908 0.22303298 -4.4846163 -4.4971614 3.228566 5.426271 5.364056 4.322247 0.8459474 -2.4105804 1.3609834 12.7404 15.248166 1.945901 4.35102 -0.74515015 3.7418444 -2.4382951 -5.679708 -7.673407 -6.1998534 4.751909 10.8031845 -9.178994 3.6143816 -1.780725 11.910519 2.8484707 8.549999 -2.2183244 12.924412 -2.8935301 3.206271 -6.572636 -0.08339192 0.56003773 8.300464 3.9008615	Glucobrassicin(1-) is an indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a glucobrassicin.
44224043	4.1120195 13.628345 -8.949941 -34.94773 -15.17939 -12.139702 -12.273267 20.84105 -14.703574 31.814117 27.112638 -20.803152 26.566818 12.875604 14.659015 -28.89768 18.941511 5.2940016 -49.79434 -23.064116 1.4936676 -21.393318 -18.430504 -37.397972 -17.357578 -2.8071647 11.471051 65.21188 -21.522257 -26.206804 -7.4858217 -0.21751085 11.49295 9.455886 39.542603 19.111914 -1.251713 21.503567 0.70733863 0.2352227 21.56569 -14.751401 -1.424545 -30.081795 -36.104008 15.387302 0.44295937 7.6344223 -5.9926763 18.166174 30.212883 -14.490597 34.82667 36.147892 23.583021 -14.109146 -13.378603 -11.8287325 -5.8699026 -28.472595 20.886927 -27.285059 5.333853 46.38033 -16.25349 15.660734 10.587298 -14.891368 34.908722 -0.70396185 20.308256 17.654745 -47.188484 11.129692 -12.585664 4.40258 -26.556541 11.436568 16.94968 -19.257269 -24.67346 0.6177602 -11.630897 17.405037 6.04746 0.82881695 7.9299965 -8.72811 28.877823 -11.199795 -5.3621507 15.282861 39.86161 4.592977 -1.6691796 -2.1194575 25.181423 -0.18646553 17.652687 -5.378568 14.812782 -0.11276745 -30.796078 -18.088455 -20.922924 18.509079 -2.641131 -7.108948 25.320177 21.026009 -16.487406 10.734561 -45.20938 -6.096553 -12.147015 -15.863155 -19.545708 13.12594 23.683771 48.684055 38.58364 6.7348423 30.903063 17.823406 7.2673244 -62.300255 36.6041 38.01174 -7.499395 37.036972 25.631512 -9.208066 -37.242435 24.551762 38.944454 -10.969727 -1.44956 13.893481 74.38193 36.506798 -28.419992 1.878922 -5.1205187 29.275375 25.160706 -94.15859 -11.74529 16.558977 -58.354923 9.302564 -20.786556 -1.8400656 -62.985546 26.54891 15.113621 -6.662052 26.27588 51.241386 66.73564 -26.016216 -59.068134 16.601412 -13.571968 -36.801693 13.3396225 -4.675613 8.4725685 41.375256 -29.275951 10.460894 18.000221 41.88395 -4.549034 15.459993 -25.064665 -14.268754 49.94884 34.83322 -22.660992 -24.408432 0.26713678 1.3224823 -30.4972 -3.5952682 37.41951 13.888922 -17.887716 1.8875806 1.9868058 9.77009 2.485118 54.407234 18.498562 -17.371485 4.5944033 8.529194 29.67441 3.331061 7.699661 18.684986 -7.3190746 1.7795262 22.514664 21.693665 -3.8803794 -10.329765 10.527184 -15.191684 13.359564 4.554945 -25.74868 16.21973 2.2427387 -38.5007 17.897837 -11.380404 10.792329 -3.7550654 37.026505 -8.954128 -3.2948947 38.417156 -29.536354 19.846737 -52.995453 24.113655 -16.890997 11.767424 -2.563102 11.635136 5.524755 10.280367 -19.628408 -24.658735 13.33129 5.932929 18.75581 -24.148361 -18.727154 -33.66929 -7.1502028 16.574608 0.9723595 -16.103628 -7.4686747 14.964261 -1.941397 -1.6740888 -14.01287 36.30465 14.141668 -4.4110975 2.6727757 5.9275217 8.015859 -11.918706 22.810602 -27.27963 -14.432093 -11.532807 -7.5439277 -44.19741 -18.657436 0.72863877 4.9596243 27.839529 18.313099 12.22057 18.904837 -12.695386 -21.00043 -9.358134 19.529583 10.244702 2.2767706 33.552715 -4.1056857 0.8489517 18.02257 -0.72396094 -40.92254 38.80914 -27.781183 -9.180258 27.10083 -7.0010066 -4.9184737 -9.015754 43.428017 31.55312 34.32731 13.46501 21.572308 10.799909 -1.4064972 -24.155125 8.904702 20.29232 12.74884 9.777265	Octadecaprenyl diphosphate is a polyprenol diphosphate compound having eighteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
70678710	-4.103099 8.953223 1.8376961 -0.32810086 -0.58785933 -30.27084 3.6893117 0.5261647 15.556027 5.40027 -0.13501287 -7.24779 -12.370039 6.494874 7.044656 -4.52022 5.2348123 -10.415421 -30.223225 15.571473 -10.060272 -19.275812 -12.833177 -8.234821 -10.131426 2.4226446 2.927546 8.177727 -1.0138493 -6.4029284 0.39430663 -0.91235125 4.808479 14.364162 19.881283 3.2478888 -6.4826317 13.462682 3.7189178 1.2870805 -14.144255 7.6279554 -1.5330803 1.9805145 -5.794139 -0.16160786 0.13918872 6.1555486 -4.237926 26.84415 9.314945 -1.8136251 13.191483 4.9218163 18.943502 3.3911154 -7.4720025 12.695833 -4.966902 -3.4252963 7.7435584 -9.282394 0.98357517 7.338689 -12.597722 2.1751466 7.1788516 6.2836504 0.92366767 -7.70164 3.549671 5.118623 -13.629689 4.0503497 -1.2212152 -11.353556 -24.554277 15.662026 2.203126 7.556849 -11.27181 -12.316687 -7.156106 6.3227997 7.4617586 -5.319136 6.0124807 5.4098544 9.6925535 -3.3105917 -2.1281712 -1.4715729 -3.5383976 8.069456 -3.0690582 -5.6727586 13.534766 0.721715 -0.44839144 -4.993686 9.208034 -2.2397273 -18.860401 0.17577997 11.557955 4.7701464 -4.7771173 -1.76858 1.4301697 5.941582 -12.758708 6.8208566 4.5415835 -2.790867 16.628706 -11.566537 -3.2197096 9.799697 12.241621 12.962683 12.265167 3.4459016 -14.168071 -9.308037 10.17909 -23.372065 23.617474 10.182976 -16.815228 10.384126 0.87776303 4.53881 -15.457411 21.572144 27.44608 5.4864235 8.286792 -4.4093065 21.225233 17.153605 -9.908873 -1.754441 3.9549167 4.9371867 29.641293 -11.2716255 -11.194168 20.146753 -13.764003 2.051165 11.951907 2.1173162 -8.380278 2.3397658 1.3788886 8.114382 24.293297 9.693227 24.015017 -5.6722465 -24.863369 1.4714286 -11.972381 1.3381578 6.0151777 -5.524811 37.399685 10.613551 -16.683687 -2.6002607 12.257404 14.553026 11.889979 -1.3018022 -4.0565143 1.8897928 19.377485 18.108664 -5.2015834 -1.9349318 -12.079517 4.7374845 -15.979723 0.36852637 2.8562138 -1.9188576 2.2978873 -9.931816 4.7063975 -1.1230297 11.600019 7.968991 7.007205 9.366577 0.65446013 6.4965096 6.5118046 2.5471575 1.65134 0.99431413 -2.9704127 -4.2867427 8.735347 19.129936 6.1384196 1.2182612 -0.5145499 2.0736923 0.9794716 11.86664 1.124447 -3.0431764 -9.72653 -3.7137353 -2.0750978 10.73912 -3.6404126 -3.173309 5.275454 -6.8830805 -4.8386745 -1.4524347 -5.338042 12.344088 -5.3408856 -13.593334 -11.762933 6.9646845 5.544421 6.614998 0.6873591 7.3029976 2.367485 2.4601355 -2.6578107 3.133248 14.106633 -1.0938612 -18.774271 -8.290662 -4.574042 -2.241996 -2.8044403 -0.6345832 7.697267 0.9679618 5.3366175 -9.8194065 -5.4405665 -4.929703 5.6448817 5.1321654 -8.28357 8.229802 5.7088213 11.384994 1.7706358 -18.954962 -6.067499 5.0003104 -7.93447 -7.995947 3.6634877 -0.27465698 0.84018695 -6.188096 9.293815 7.3002553 11.957359 -1.0717978 0.7534954 0.122323416 3.2898412 5.2337084 20.0753 16.077076 -3.0249424 -9.154915 8.969889 6.861236 -2.2582862 -4.1112795 4.3223443 2.1563892 13.698797 -13.159389 -5.0743637 -5.0207944 16.810009 4.7921295 10.868785 -12.211426 22.627476 -3.7753046 2.7617185 -19.894123 -3.9271696 -7.000387 13.594548 5.260482	Beta-D-GlcA-(1->4)-alpha-D-GlcNAc6S-(1->4)-D-GlcA is a linear amino trisaccharide that consists of a 6-sulfated N-acetyl-alpha-D-glucosamyl residue flanked by two beta-D-glucuronic acid units connected by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It has a role as a mouse metabolite. It is an amino trisaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
7413	3.2379441 2.0690966 -0.90748394 -1.3812777 -2.0976295 -0.6486964 -1.4170617 0.6406155 -1.4887041 1.8713702 1.0186573 -1.2507148 -0.7887532 1.0607232 -1.3996191 0.6791602 3.2871156 0.23729488 -0.071236044 2.391858 -1.967227 -0.07731065 -3.656155 -1.2329558 -1.7586069 0.3578946 0.9708529 3.9726439 -0.53701866 -0.5468769 0.9314914 1.663696 -0.0577043 2.1896052 3.7080166 -0.8389813 -0.07335332 0.75069016 0.33653063 0.81646967 -3.3004982 1.4309839 4.12975 0.76653385 -0.4901283 0.2461361 1.0990741 -0.8724054 -2.648555 1.0986059 2.2843003 0.10012981 -0.71384734 0.16823284 0.1090986 2.5245605 0.56635624 2.2370358 -1.0794904 -0.060151003 2.4235387 -2.1565318 -0.66993314 2.6416495 -1.059059 1.3361058 -0.082531705 1.2597477 1.7578375 -0.6369955 -0.392814 1.934071 -0.6948559 -1.3716903 0.630044 -2.7331116 -0.6395372 4.110637 1.3745247 1.8819463 -3.0615788 -2.1682093 -0.7358401 3.2035227 2.9973423 -3.36368 0.22815289 -1.424213 4.8206425 -1.8499507 0.6990369 -1.2756202 -1.7619712 2.854255 -1.857547 2.3540955 -1.561584 -1.4463421 -1.9795246 0.083041 1.0415108 -3.64684 -3.550327 -0.45202327 1.7819316 0.9380872 -3.8714104 -1.9338207 -2.393499 2.4729328 -1.0247344 0.32450595 1.8919015 0.97909796 2.3816543 -2.9720309 0.3894503 0.6885672 2.2023408 2.7277925 -0.7199618 0.97631055 -1.6728225 -1.2831625 2.1000528 -2.6737628 3.9491622 1.1305612 -0.6435745 2.2324238 1.6782336 1.8384848 -5.339115 3.2972138 4.4251394 0.563553 2.2686281 1.0035125 3.117432 2.3769317 -0.40988594 -0.12346831 0.65821415 2.5250971 0.639522 -1.7602777 -2.7126737 4.2656612 -0.118063025 1.8396468 -1.5065596 0.26119313 -0.5759071 0.6360383 0.98204714 -0.9200948 2.2665205 0.8939985 2.2293072 -1.2083914 -3.3270276 -0.6019367 -3.421886 -1.2954277 -3.2789083 -3.2821393 4.576375 1.9815532 -0.53090674 -1.2135078 -1.9784029 -0.22158512 1.8179629 -0.27391827 -1.3364515 -0.28221756 -0.6732764 2.4310381 -2.0502932 0.4314135 1.227697 0.46687192 -2.76351 1.3585827 1.6219671 -0.1980419 0.8857765 -0.9372171 -0.73847574 1.0356239 3.1929822 2.415545 3.4286532 -1.7039559 -1.757119 1.2310638 1.5088893 -0.026552059 0.59101665 1.3044604 1.1076112 0.3445111 1.255059 3.2170386 1.1200482 2.0439422 1.3318722 0.92430943 -0.6689663 3.9968553 0.8847319 -1.0914931 -0.97478104 -0.08822641 2.9879968 0.6045878 -0.8635316 -4.190136 -0.26482442 1.0695267 2.1052504 -0.7249807 -1.6269819 -1.0004057 0.10707932 -1.8063865 -1.5933253 0.29863393 -1.5076916 1.8412105 -2.5978546 -1.295082 1.0785109 0.5246949 0.6498791 2.413287 0.0501422 0.7219679 -0.058961637 -1.8223696 -1.907691 -1.958871 -2.6780841 0.8904897 -2.9704995 -0.7961629 1.4093498 1.4615324 -2.0472865 -1.1295204 2.5485976 0.68077487 1.204105 0.94149804 -0.551417 2.691114 2.2187445 -2.7653193 0.14573838 -1.539214 -3.3015094 0.8184161 -1.4868213 0.22455859 -2.7166193 -1.6206374 0.3575195 -1.3391055 3.3049304 1.604172 -0.68589365 0.44248062 -0.09763202 1.8974679 2.6165845 -1.8154415 -2.659295 -2.661748 -2.3491313 -2.394107 -3.206 -2.0972416 -0.46420532 -0.43927988 -0.3693016 -3.753591 -1.9749833 -1.9274433 2.2911081 1.1719368 1.6831417 -1.5395347 2.214451 0.43599913 -0.8873638 -3.6940296 0.42914551 -1.6670284 -0.16948217 2.946512	Cyclohexanecarboxylic acid is a monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. It is a conjugate acid of a cyclohexanecarboxylate.
72941815	3.7245812 4.6107597 1.9861202 -6.9201183 0.7893901 -3.4976838 -3.9567971 4.994991 -6.18709 4.799746 6.9383283 -7.309654 3.1953294 -2.4396935 -1.6556821 -4.543777 0.75430334 6.3028274 -8.994203 -0.66959274 -3.446877 -2.0708582 1.0889267 -11.783901 -3.1102374 6.100785 0.2602253 9.165623 -6.169026 -5.7253857 0.97108114 -5.0350137 -1.8410969 5.6912313 8.125016 5.5303755 -4.2077646 12.955122 -1.3582418 6.7918267 -1.245684 -8.006485 -0.78083 -2.9499235 -9.310817 0.24143957 -2.3480453 3.1297317 -1.0250819 5.806431 7.2277346 3.793972 5.8213882 5.979301 3.784491 -7.3953786 0.9280468 -2.0804565 0.35052377 -2.9157622 -1.7244918 -10.464339 -0.31012505 13.140627 6.2096357 1.197572 -0.52623284 -1.6962485 4.6539507 -2.7178485 0.022491887 -2.567977 -4.904984 5.475503 -1.831722 1.12654 -1.6722264 6.89301 2.0276585 1.2444043 -6.4079294 -0.663911 0.75138587 7.8039255 1.7658818 0.09279071 2.4258957 2.5586638 12.415288 -7.137344 2.740192 6.699685 6.602924 -1.0841327 0.5328461 -1.2631711 2.0951874 0.0260585 6.2408895 6.5981703 4.413266 3.6174295 -4.8201838 -0.43729573 -9.608109 5.7952685 2.2181106 0.102536336 3.4647279 9.203608 -4.3335986 4.9792404 -9.288074 -2.2584097 -0.08041999 0.41300794 -2.504007 4.612474 6.1638126 8.996987 11.894113 2.7206128 -3.790734 -0.5961154 4.894166 -15.841804 7.0201573 10.798748 1.3651482 7.8503294 11.772204 -7.4145656 -4.161297 4.638293 7.1555643 -2.2681007 4.4357033 3.5180407 12.656396 1.2912312 -6.521546 1.7307737 -0.38519168 4.033795 10.1334305 -15.715788 -5.055708 10.113662 -8.574487 1.5575902 1.5800748 -0.2125002 -7.6091075 3.0602567 -4.7580104 3.4185352 4.8108773 10.299483 15.274792 -1.6096263 -11.398159 3.0417697 -5.5149302 -7.0241833 7.7819586 1.0900177 5.3731093 10.553926 -5.6919613 7.3736787 4.665918 8.918837 -1.780671 2.5434678 -2.427638 -0.46354836 13.349937 4.995387 -11.62158 -11.369904 1.5137974 2.0028093 -4.5600505 1.3224409 7.2543654 4.292955 -2.8370411 0.6109764 4.4681935 8.333364 1.2303214 12.884776 -2.1693282 -0.93034565 0.68845636 1.4940093 2.4497423 6.4460588 5.3033776 2.6249692 -6.147026 -0.55688787 2.9041197 3.115899 1.320784 -7.108841 0.9350076 -0.0028702542 0.63972664 1.0466498 -5.2712483 -0.09163653 6.2796035 -9.992351 1.601234 -1.7004793 -5.727436 -3.3669493 8.864403 -3.1058152 -3.6414948 7.248898 -6.1933036 5.0059834 -18.482157 3.5230343 -5.403545 0.1349856 -5.9927616 6.2267447 1.8271694 1.8761659 -4.2947173 -5.7337065 1.0070173 1.7348394 11.68322 -0.84526265 -4.562878 -0.722098 -1.6401206 -2.3161964 3.8396635 -1.9775928 1.6308775 3.4397817 2.8083887 -1.9267098 -4.197998 8.761824 6.3279996 -1.2761447 -1.3085514 0.7374 2.2411113 -3.6875122 6.621148 -6.5995154 -6.8037148 -4.910869 2.1858637 -5.175568 -2.582355 -4.8525386 5.470056 0.28051776 0.9414289 -6.1324387 7.644187 -2.5898607 -5.0521255 -4.48643 2.0424037 2.8070319 -0.0089767 11.074597 -3.7884355 -3.2323353 8.059933 -4.699553 -6.1764436 0.3120651 -3.7763596 -1.4756576 8.244606 5.657811 2.5653403 -3.1901608 6.4010086 6.8129725 8.016278 3.1994982 5.9439034 -0.053963356 4.544334 -5.755052 5.5854177 0.109812796 2.669387 5.088807	Ethyl (9Z)-icosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (9Z)-icosenoic acid with the hydroxy group of ethanol. It derives from a gadoleic acid.
37497	2.5012193 4.1055226 -1.6034955 -4.7589054 0.3918353 -0.8871244 -3.7072926 2.8323648 -5.5095644 3.092773 6.852696 -6.542956 3.3923578 3.7292309 1.0425687 -4.2784224 2.7871466 -1.709716 -7.971888 2.8813117 -3.9905345 -3.7086675 0.24207124 -5.6236243 -0.25475374 1.4006662 0.46884 5.1627564 -1.9684305 -8.027889 0.8301551 -1.8764251 -1.2617992 6.3901343 2.5282068 4.9311485 -0.43555665 5.9788737 0.59765905 2.8775399 -1.4547672 -0.06880402 1.1349871 -5.6163163 -3.4471352 0.28012335 3.7374856 -1.6307769 0.7822144 4.9691324 5.0778375 -0.62794614 1.8920616 5.130481 0.41890717 -1.829301 2.4796405 -3.6748898 -3.0146806 -1.2639201 -1.4636631 -2.200748 2.6474166 4.5239096 -1.4162557 2.970892 0.5977094 0.23955218 -0.73779905 1.4014082 -0.49322245 1.0557451 -5.3710046 -0.8616253 -2.2129812 0.3639162 -1.6267321 1.9664471 5.444182 4.0440664 -1.6567049 -0.8134832 0.08708873 4.829312 0.72254014 -1.429776 1.9618791 -0.038464755 6.4012384 -2.1239707 -0.9363526 1.2377938 -0.983351 1.1795089 0.6840725 3.866722 1.5986999 1.6360449 -0.17461312 1.9956238 -0.68468136 -4.019381 -3.5358293 -0.10330145 -0.2206505 0.850635 1.1076841 -3.2460463 -0.6295192 4.660326 -4.7922716 -1.9080236 -5.9529305 -3.2514913 2.015796 -1.043886 2.8295457 4.9079185 0.55005884 4.8845625 3.7092226 -0.22770686 -2.718118 -1.6644609 5.6621485 -8.285542 6.825939 4.2473507 1.3774694 4.284656 8.684632 -0.9192793 -8.553358 5.6176805 5.2329717 1.0818005 0.2131038 -0.7810903 6.672003 4.582373 -3.191399 -0.78211236 -3.5157542 1.3671623 6.6803718 -8.033987 -1.783737 3.8600962 -4.8524303 1.8089546 1.9071763 -2.3920221 -8.982847 3.1696048 -1.6647651 -3.068653 3.4461336 2.5690076 3.4974513 -5.6828623 -4.2507253 -0.68933886 -6.657784 -3.4818854 4.710194 -2.622253 6.915009 6.834902 -4.311217 1.0764889 0.7385887 3.8877308 3.2423785 1.7157694 0.032148972 -3.3391044 7.4643984 5.7087116 -6.833176 -4.7706723 5.180689 1.3591789 -3.5778978 1.839167 3.718762 0.91501826 -5.5350986 3.9634984 -0.9457042 2.442311 3.4460475 3.1829462 -1.1781001 -1.4196936 -0.6709106 -2.6981907 0.8239977 0.22697252 0.5838932 0.21977925 0.4461637 -5.5696135 0.8830675 2.707667 -1.2134054 -0.3714525 1.4430673 -0.81043863 2.478328 3.7397513 -2.4970415 5.15217 4.1842027 0.38920748 3.878334 1.5252283 -3.8262453 2.2434163 1.0501304 -1.6398287 0.0072561502 -1.8556967 -5.696426 1.3282794 -8.240807 1.0587142 3.1664362 -1.2562801 -0.7792189 -1.8788946 2.2064688 6.2052226 -1.6159923 -4.4994817 0.4499321 2.0795727 0.2945807 -0.37897396 0.23428826 0.020663217 1.2523074 -0.725524 0.5636386 -0.115480274 -1.1557589 -2.5975065 3.8205984 -0.36878118 -5.244772 2.8607492 1.8791348 3.3810751 3.1176572 0.009834424 -2.0632434 -1.2385439 3.8388333 -1.1425782 0.40517786 -5.077904 1.6123124 -0.73568356 -4.4343677 0.66122556 -1.0024568 2.0834498 1.4052892 -0.5214225 3.114157 2.1355317 1.3142847 -2.6099265 2.3464046 3.2668161 5.7481318 -4.817831 0.55449027 3.929948 3.3001847 -1.3124063 -6.073738 -3.2599535 -2.6075068 5.3915615 4.643222 0.63009304 3.4181058 -0.5623858 3.108451 0.46817788 4.19743 1.4525731 5.8148384 -4.486957 0.60595584 -7.3195305 1.4458979 3.0268574 -0.547812 3.231185	Etidocaine is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.
443195	-1.2833567 3.8829336 -1.9338049 -1.0981234 0.5259528 -4.6120176 -4.3388987 2.7478318 -3.3931003 2.3331442 4.9960194 -3.6674857 1.3644239 5.8210287 3.3442185 -1.5456889 3.3995128 1.1272664 -6.8446593 2.415254 -3.039522 -1.6568011 0.581092 -3.5190485 0.6337687 -1.1865463 -0.25451508 5.5315866 -1.8581077 -2.4489777 -1.5284991 -1.4728632 2.3816998 1.270531 0.8061153 3.8323016 2.7017987 1.044622 0.26885203 0.83705914 -1.3653803 0.66708934 1.1298851 -2.9993384 -0.8640851 -0.08679709 6.069715 -2.9845834 -0.5173631 1.1610172 3.9683323 0.41441447 2.2747717 1.7850063 -2.3106396 -0.28000343 -4.2578034 -3.5612566 -3.3652728 0.07991654 -1.0679762 0.7410339 -0.68292576 0.5671508 -1.7387305 2.0675046 -0.77056533 0.8841032 -0.8169002 0.6162521 0.8039541 1.2370428 -0.52416736 0.75625694 -1.2351216 -1.053781 -3.2173848 4.570697 4.3725753 5.3680267 1.383507 -2.9124475 0.8366613 -0.6996578 -2.012735 -0.7524067 -0.13261116 -2.4069374 3.7320755 -1.2833647 -0.88123 -4.3132434 -0.066935495 0.610147 0.5239145 0.79023623 -0.27304095 -0.066122904 -5.0405416 -0.40040222 -1.7851589 -2.9803097 -3.6152034 -1.8180903 1.8690212 0.33439264 0.29351443 -3.0371683 2.4188352 -1.4921966 -2.3912632 -2.6758993 -3.1902874 -1.9688408 3.9279323 -2.2602322 2.0388982 0.7234418 0.548321 4.491632 1.1506221 -0.35814723 -3.1015198 -1.1960114 5.6566067 -4.436654 2.460713 3.469179 -0.5194896 0.066559285 2.9950294 0.74938494 -4.6948533 -0.12646036 3.690622 2.5101092 -1.9965773 -5.2764373 -0.010344662 3.941372 -1.0340626 -0.3265365 -0.20784488 3.5993881 5.927551 -3.065454 -0.8417924 0.7498693 -4.199063 0.25830883 6.858832 -3.6647513 -8.974987 1.0898777 -1.2403053 0.2331477 1.7056444 -0.6883215 0.2555029 -4.9837956 -0.78179896 0.96387327 -1.5560637 -1.8634063 4.3810935 -1.5039545 5.9472523 2.607309 -1.6766577 -3.5000842 -0.9309057 0.004957542 3.7498088 -1.3033128 1.8680956 -1.5690886 2.3148193 -1.4506842 -3.61447 0.00087875593 5.438371 -1.3966305 -4.307219 -1.5775051 2.2927392 -0.9482229 -4.979238 0.949265 -2.0290713 -0.5324284 5.101232 -1.2999768 0.20772555 -1.1513523 -3.7376156 -0.63802904 2.5399816 -0.88031006 -1.1670488 -0.69870853 1.1081525 -6.842887 1.5065086 1.5449489 0.9189849 1.7318392 0.8085127 -1.3688731 5.4957104 1.7899039 -0.8476342 5.1719418 1.1546315 0.40975183 2.849723 -0.25288287 -0.64302945 1.4245951 -0.5591688 -2.738997 1.1893582 -4.365975 -4.1470957 -2.1392827 -3.375887 0.86245674 4.1031256 -1.4984939 1.0087175 -2.3492775 1.7487159 5.496172 1.8098121 -0.7210823 -2.0932636 -0.84993875 -2.4616375 -0.5485365 0.8560029 -1.2667665 -0.47803402 -3.9243853 -1.8209506 -0.38581574 0.2532924 -0.5990786 1.2339244 0.7886063 -2.8620484 2.9241884 0.9725316 4.0751443 3.1802266 -0.90532243 -2.780015 -1.2387371 2.745394 -3.0848389 0.74819994 -3.849809 -0.60326886 -2.8439643 -3.9029014 1.4677796 -4.8879886 -0.14900959 -0.43744642 1.1659925 1.2276897 3.6734364 2.2349384 -1.438529 0.85844743 5.8527203 5.5076156 -2.252601 3.1618807 4.63931 0.7410888 -0.8226241 -6.2069793 -4.7283034 -4.1710277 4.911765 2.547806 -2.5524395 3.4797077 -0.8087216 3.3659687 0.56264734 0.7337704 1.187389 3.8980496 -0.86958885 1.2413739 -1.2506195 0.85939837 0.26763517 1.1626589 1.7490677	1-hydroxy-2-naphthaldehyde is a member of the class of naphthaldehydes that is naphthalene-2-carbaldehyde substituted by a hydroxy group at position 1. It is a member of naphthols and a member of naphthaldehydes.
70698254	-5.180307 8.238235 0.8704151 -2.681927 0.4647384 -21.862288 -4.6079025 1.491013 8.237638 3.7473 6.106552 -12.204331 -7.5613647 19.864017 11.020402 -1.7067081 9.631188 -5.566062 -30.59391 13.371678 -8.571543 -15.412662 -6.157537 -8.791356 -5.499585 1.6489115 -0.9176053 12.568772 -1.2811236 -6.1482687 1.9001584 -1.8489113 7.332129 10.783709 14.163993 3.3097086 -2.6332958 8.522306 2.406752 -2.9060247 -9.821869 4.1129103 -3.2080963 -6.5344396 0.5008541 -3.8067927 8.090179 -0.392266 2.4065623 22.588428 11.434699 -2.7941113 10.403335 3.3664236 9.839477 2.7051876 -10.189585 1.6381637 -6.881554 -2.3243918 -0.4594127 -7.8169556 -2.5099905 5.6495214 -3.6585746 -1.6479734 4.0399914 6.353298 -1.6314604 -1.9143819 3.4324212 1.5122527 -7.3585696 5.0100403 -2.0154588 -8.734361 -18.927986 19.827005 6.9783688 9.1064005 -5.7094655 -9.933243 -2.4050846 1.2033713 4.248572 -2.5326028 5.982612 -2.077548 15.149879 -7.144468 -2.5070326 -8.008169 -0.64490664 0.64648247 1.6827202 -2.0935931 7.28264 3.7270963 -3.1234503 -3.114336 5.7273946 -8.301199 -16.618284 -1.912962 13.663958 5.893165 -0.030580599 -3.5161827 3.6950583 1.4149258 -10.467801 2.8160353 0.816426 -2.5133536 18.834906 -11.545618 -1.6710062 1.4890748 11.121737 11.485633 11.075124 2.652325 -13.30249 -5.499148 11.796987 -21.063236 16.18 10.968474 -15.099002 7.4298816 2.2617955 4.44914 -15.942428 11.64246 26.102818 9.5829935 1.8261261 -6.282399 12.598187 17.939459 -8.928683 -2.4973075 0.97027254 7.4118466 26.125902 -9.609684 -6.75463 11.717982 -16.183928 1.8976285 15.970512 -0.7833942 -21.2248 5.7165675 -5.1834865 6.5901337 18.99102 7.1103687 12.593772 -12.312824 -15.297832 2.5802972 -6.5526257 -3.8906844 14.038766 -5.1032777 31.555267 10.72102 -9.993084 -5.299697 6.101925 11.302039 11.355917 -3.919848 0.0051788837 -0.8260708 11.741293 8.305679 -5.828839 3.2011878 -3.5888498 -0.6659805 -15.9185705 -3.7860384 3.546581 -5.7830896 -3.474868 -2.343995 2.2923672 0.33217868 9.152575 2.2860239 1.9222829 5.2904577 -6.4339547 3.8029919 4.1228595 -1.8477484 -0.6911989 -0.32665977 3.2800374 -9.157636 5.5808997 12.544623 3.0430543 -0.48497555 -3.968309 -1.4579487 5.396516 7.893602 -0.9646709 4.8747325 -5.284848 -2.7583504 -0.71182644 7.8516846 -1.6843266 7.332554 1.5348649 -9.129812 0.71907055 -12.119935 -5.147503 3.8702166 -8.655018 -9.322659 0.9785138 -2.574413 6.1412272 -3.4188492 5.597195 11.274909 5.733158 -0.29607385 -6.9350886 -0.4059253 5.7481523 0.8703691 -9.809914 -7.31661 -2.6829743 -9.1678705 -7.581836 -1.0889854 8.33493 0.4224619 5.311268 -5.8260884 -4.5183797 -1.0048746 3.5595748 8.749628 0.110784456 5.860215 1.4684772 6.3351994 3.1719112 -17.230024 -3.7353997 -3.2055247 -6.895131 -7.777655 -3.8210444 4.9253573 -7.0609026 -2.4243464 3.3511794 3.84379 7.334944 5.5846825 5.019481 -4.2716665 -0.21092807 10.443805 21.027393 7.868699 4.5315404 0.92497116 7.844594 3.4412506 -9.37213 -10.218757 -4.7023296 7.754915 12.278442 -10.89062 -1.6774113 -4.6215525 16.430527 4.7805824 1.6353657 -3.3320887 20.43661 -3.9185014 5.466384 -13.914924 0.836257 -5.7830215 7.2267213 7.2504597	Acacetin-8-C-neohesperidoside is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
10883375	5.9499774 7.2527795 -0.4854573 -3.0228834 -6.5399632 -8.509268 -2.1976533 -1.9038478 2.6609943 6.356298 4.5687156 -5.0690794 -2.503331 6.694175 0.34329277 1.25786 15.012385 -2.4931903 -9.435169 7.490779 -3.418099 -11.004571 -8.167697 -1.8407494 -6.619667 0.5678505 1.1098288 10.91469 -0.41758546 -3.6961575 1.284959 0.7403672 0.15890932 8.302737 9.921879 -0.6802753 -1.7468886 6.5267434 -1.5714712 2.339667 -8.746534 5.0260653 12.451811 -2.3191767 -2.842925 -2.0434463 0.34509072 0.012938514 -5.5006046 3.3411472 8.455167 -2.818946 2.564361 3.529025 3.6464312 10.792709 -0.69142854 9.062897 -0.642731 -1.1089416 7.8364544 -7.1934314 -3.0752637 13.301801 -5.7000713 -1.05617 4.5290866 3.4751377 3.8403478 -2.582458 -2.0131605 3.456666 -9.194144 -2.5607326 2.507957 -5.285423 -2.8820956 9.240462 3.932154 6.1800523 -5.548669 -4.647752 -2.3165536 8.6185665 4.7848983 -7.6400933 1.4361724 -1.4896431 8.455257 -1.7024649 3.4222336 -0.49805754 -5.4751606 5.3788085 -4.2394915 3.5459728 1.5472662 0.39611754 -6.9723673 -3.1174421 6.1745024 -8.057788 -9.076754 -0.4602585 5.0683503 4.81533 -7.653405 -6.293861 -4.0936694 8.937693 -5.0493207 4.0548725 4.9913864 0.2644374 7.979731 -7.2859883 -0.61190575 -0.3984374 7.715244 6.238045 0.66727895 2.8428924 -5.3812523 -4.0108495 7.9422045 -8.519972 8.692218 4.1919765 -4.31437 6.6933513 -0.74184644 2.872818 -12.759155 4.0138493 13.707156 3.667265 3.7286785 2.8336456 13.920868 6.915249 -4.4498897 -1.367081 1.7249496 4.5158725 5.174846 -8.622511 -8.112746 7.5887303 -4.317231 1.0725113 -4.3084297 0.9149812 -6.3546844 3.0366957 6.529765 0.9874964 8.547869 5.6382213 7.046043 -3.5047762 -8.731569 0.40514547 -4.304589 -1.8320918 -10.85295 -3.294595 15.486773 3.4856484 -6.563727 -4.240534 -0.7492348 4.6236153 4.5203614 -1.2059753 -2.2870748 -2.7193809 4.376934 7.7393804 -2.5644503 2.9549809 -2.6341567 1.8369777 -8.204936 1.7878177 5.352916 0.27060035 -5.8952165 -0.10192208 4.5122166 1.2251574 10.809399 5.2784853 5.791181 -5.726182 0.58669055 2.5072854 9.590863 0.28884175 3.6832664 2.280589 -0.39285046 2.3467236 4.6228266 9.764049 1.9315102 1.0034401 6.17302 0.11119455 4.082382 7.6098003 2.2969933 0.2787689 -5.176341 -6.460236 6.57504 2.1871736 -3.0473862 -6.409312 4.4051743 3.6128924 3.7499459 -1.864145 -5.4901047 2.6803577 -3.552856 -7.373038 -4.398068 3.7719548 -0.9805069 6.647155 0.33511758 1.7061198 1.5318917 -2.506653 1.0926358 5.34664 3.3470976 0.72061205 -4.8829017 -8.753993 -2.6181521 -1.085225 -6.244777 2.3465714 -4.590875 -5.70768 -0.8392885 3.9642367 -4.2371025 -5.340229 4.8148904 1.7913659 -4.7670135 3.4449003 1.9364889 8.773691 6.3178186 -6.1030154 1.7756994 0.048501167 -8.067744 -2.0841393 -2.990847 -1.4876925 -5.3304667 -5.2278147 4.5864806 -1.2016817 5.92533 -4.394841 -1.8241137 2.2845113 -1.5363315 9.514169 5.9707966 0.5855173 -4.0911303 0.53171116 -3.8625278 -3.6664748 -10.294378 -3.19901 -0.044843674 -1.0897957 -1.1562176 -6.957337 -8.819188 -1.4899086 7.7568436 1.45467 7.594461 -6.9428296 14.362296 3.4223063 -3.7464063 -13.598308 1.9471737 -6.1339326 5.744253 8.389257	Gibberellin A13 is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid and a hydroxy substituent is present at the 2beta-position. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12.
165337	0.21352139 0.3885442 0.17060009 -1.8517526 -2.6166246 -2.1667528 0.17661029 0.2097512 -0.56727487 0.48218933 1.5042447 -2.106772 0.078476585 0.3027777 -0.7833411 -1.0704886 -1.1355393 -1.0800614 -1.5231502 0.56152236 -2.8279958 -1.907689 -1.2734933 -1.554848 -1.3709227 -0.22155863 0.48918837 1.9777181 -0.3438388 -1.9056367 -0.14751847 -2.2396553 -0.8827876 1.5889279 2.2842193 0.99117476 -0.3502325 0.48247182 -0.5250964 2.665633 -0.6530126 -0.23568082 0.21006544 -0.81729627 -1.1960596 -0.1460915 0.88557696 0.14063752 -0.3004083 1.2513185 2.8911428 -0.018687189 0.45063466 1.2862569 1.1174337 0.39295927 1.3804355 -0.27852434 -0.7134315 -0.31678212 -0.113087006 -1.349737 0.36279386 1.6532785 -1.2465056 1.011783 1.8587708 0.87086904 0.34393638 -0.6653496 0.20434773 2.1462636 -2.596315 -1.4601138 -1.68941 -0.92835504 -1.7387476 0.32394817 -0.19239506 1.736036 -0.9552389 -0.56976855 -1.1120634 0.8584418 0.8383085 -1.5573249 -0.6732491 1.0655985 1.1292536 0.23470816 -1.2099234 -0.08649589 -0.9146197 0.69014204 -1.2335482 1.8745217 0.55734575 0.7461313 -1.3712219 -0.14988649 0.71127677 -1.3513492 -0.7119484 -0.45721474 -1.0048994 -0.66617906 -1.0757303 -0.967086 -0.694658 0.6263821 -0.50310886 -1.7118645 -1.3799397 -0.11484255 0.73805606 -0.1529229 1.1173351 0.30413562 0.7418614 0.88034606 0.8417475 -0.32229233 -0.34673128 -0.03674315 -0.30911687 -1.4762337 2.4124541 2.325468 0.15963027 -0.35900834 2.1809144 -0.32919583 -2.5620089 0.61799175 0.52060765 0.6671521 0.061183047 0.340693 2.89444 0.1396937 -0.90401804 -0.14611611 -1.2721672 1.1545916 1.7362623 -2.4972801 -0.38570732 0.676793 0.1018346 -0.16062613 -1.1165725 -0.41967928 -2.5204616 0.3672761 1.2499921 -1.1367208 0.7489482 0.3793499 0.59390247 -0.5912613 -1.3567196 0.76826257 0.31035906 -2.2103264 -0.77643424 -1.716414 1.7123046 1.2063658 -1.5622855 0.24202558 -0.30406746 2.1059158 -0.21704048 0.978427 -0.36745328 -1.6219546 1.0115123 2.0687916 -0.96494377 -2.8188956 1.7776698 0.29635885 -1.2129138 1.029907 0.039474837 -0.32209146 -1.6032071 1.5056 0.2193767 1.7369968 1.6036468 2.3216224 0.76447237 -1.0116733 -0.5717699 -0.87691057 1.2019614 0.7459058 0.18549159 -0.13679525 -1.4496417 0.49003676 0.57875335 2.2647798 -1.0625607 -0.14257854 1.6004664 0.16223556 1.0972147 0.9134504 -0.28426144 -1.4646947 -1.0748715 0.116051525 0.61287606 0.48533505 -1.0976541 -0.35639533 0.4388426 1.0333793 -0.09733083 -0.05620899 -1.4521766 0.4801284 -2.1931658 -0.1350176 0.04683222 0.61199707 -1.5811357 1.0512701 0.7601731 1.9737842 -1.2769127 -0.9664072 1.7007341 -0.45608163 0.8298126 -0.81048393 -0.039512306 -0.4055149 -0.0040827356 1.3143814 0.12534387 -0.13742812 0.76869315 -0.55716664 -0.30601716 1.0145836 -1.1606121 -0.68364745 1.5123714 0.69579864 -0.5288995 0.7009729 -0.69370264 -0.00494349 0.73920715 -0.34057385 0.7418496 0.4827216 0.47066334 -0.27224687 -0.16702011 0.388606 -0.29206812 1.3482149 0.370023 0.27703518 1.1886357 -0.6816641 0.07813591 -0.8640621 0.91943854 2.234219 1.8045485 -0.5934268 1.8473843 0.47691292 -0.8754947 -0.8857881 -1.9215164 0.08242372 -1.3206019 0.6507909 1.6735245 -0.07295592 -0.39411268 -0.2017959 0.8197479 0.20080215 3.445022 0.8190453 1.7100686 -2.3961916 -1.2744836 -2.3526242 -1.5464777 -0.07898149 1.1757698 0.591783	Isobutyrate is a branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a branched-chain saturated fatty acid anion and a fatty acid anion 4:0. It derives from a propionate. It is a conjugate base of an isobutyric acid.
25201336	8.133307 13.737876 4.9201727 -1.9194779 0.32168472 -18.311687 1.260854 8.630888 8.139904 5.9818606 8.8491 -4.6153812 -7.920386 7.266509 1.4239266 -5.7769036 1.5958209 -2.4167025 -15.801479 9.429595 -13.722974 -13.036617 -12.66476 -3.176629 -12.54726 2.6749175 0.6049219 5.337782 -3.0825026 -4.552232 -3.41986 -1.8696423 0.88637656 5.826565 14.789685 2.1125517 2.2989154 8.844117 -2.417862 0.18653546 -12.259483 1.6655111 -4.27355 -5.6454406 -6.2898636 5.408914 5.108881 -0.91526294 -5.265723 2.992487 16.679064 -4.902175 10.943202 3.1757388 14.656421 -3.2742772 -1.4247108 0.20802233 -12.024601 -4.8362617 7.9618473 -6.6673045 1.687619 6.933498 1.2411559 3.563957 4.3169885 1.7897121 3.866664 -6.129151 0.66258013 5.077393 -12.05779 2.6455355 -0.645036 -1.0610381 -16.200335 5.0517 1.806734 1.6117682 -3.7457213 -10.752962 -4.051029 -4.044553 -0.9240987 -0.72257644 12.601036 6.86241 7.9068913 0.1186053 -2.1123595 -0.44617468 0.86940366 -2.2530327 -7.965175 1.5461419 15.926092 -1.7563918 5.711181 -1.2866739 10.892131 4.4741297 -9.581085 -3.4227629 -2.5341797 -3.8205192 0.026921023 -3.809259 8.0665245 6.9215307 -12.290838 -1.647871 0.6719885 2.5931942 14.566098 0.90421396 -2.1318817 -4.639001 10.176302 3.0229943 13.694612 -1.0440062 -20.697966 0.27020147 4.4932966 -13.595844 13.440241 10.299458 -3.158311 8.91519 3.65907 2.8528214 -9.258863 9.931579 15.028528 4.2512064 14.137173 -4.513805 11.861858 8.087814 0.36883605 -0.3545135 -1.5409427 5.4425793 16.085854 -8.17554 0.46825606 16.471659 -7.55735 1.9830136 10.579856 5.0861673 -12.749428 -6.748502 1.8740183 6.140135 14.197609 10.848719 12.063478 -2.1113074 -8.427826 6.6941547 -11.380191 -1.3997627 4.187724 -8.304027 16.258404 2.7775514 -16.08706 -0.26726165 10.624803 12.746549 6.3755937 -4.278128 -1.4320998 -3.224493 11.386061 7.3217635 11.122332 -1.3063241 -6.7973104 4.636817 -7.0201945 -4.176827 -1.2629902 -4.4470367 4.275116 -3.7847533 3.8671267 -0.6998322 3.4851298 11.369853 4.4290447 2.7258415 -7.2009406 1.5156844 4.7150373 -0.98870325 -8.61019 -0.73788524 -8.814497 -4.982958 8.962582 12.662852 7.4791913 5.9947968 0.084699675 4.71461 9.226395 13.505753 -0.39830184 -2.9116523 -6.3608484 0.50034094 -6.0955606 0.26437125 0.5641367 3.386872 11.014315 0.0454033 -6.188519 -6.8710537 -2.328492 6.6678076 -2.7213733 -12.823424 -1.5842268 -1.1160562 0.27317792 -1.638167 -2.026878 7.996684 0.7135222 1.7507955 0.03589209 -2.355702 12.3877 -7.440743 -3.119005 -2.8717668 2.866788 1.0487462 -0.052237257 -5.374374 12.6928425 0.023373313 -2.0918906 0.5816554 3.99034 -3.2603793 2.644667 -0.8728425 -0.17396478 1.6753783 3.2007954 6.5947547 -2.2340252 -11.627315 -1.6405375 2.5675144 -1.6710031 -0.46503067 4.3335505 -2.62167 6.4360476 -3.7234468 -0.5740472 0.38238472 4.5414596 -3.077051 0.8017322 7.130329 8.3404455 -7.851213 13.851476 7.9229984 1.8829842 -14.8726015 2.21744 6.3002744 9.4792595 -9.349335 -8.20134 -1.6182138 6.5020666 -9.521746 1.3582268 -7.78354 0.81707406 -1.267138 6.4354124 -1.0022737 7.859178 -3.8674974 3.1817687 -6.752228 -7.905628 4.0244856 6.9234486 5.2142863	Myo-inositol 1,3,4,6-tetrakisphosphate(8-) is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.
4980	-3.2605824 2.2910128 -2.3338745 -0.20315456 2.6046922 -3.4568357 -2.9442637 2.1894665 -3.0291185 1.9016747 1.994632 -3.3290126 2.2086 6.0294013 5.1753564 -0.60395384 2.8879085 0.9559035 -7.814986 3.6605475 -2.764978 -2.5548341 0.069639415 -5.199742 0.529734 0.64128983 -0.5307029 5.0277433 -1.1370958 -4.139225 -0.6047843 0.15562382 0.44564044 3.0614493 2.847932 2.244922 -0.15630321 4.4206505 -0.83532006 -0.5022599 -0.60677576 -0.5161702 1.0591035 -3.5441904 -1.1674355 -0.8660434 4.446948 -2.1350055 0.9751548 3.6015148 2.9668264 -1.3731084 3.1765757 1.5214783 -1.0918963 -1.5747293 -1.6953527 -4.1026206 -3.0700245 -1.6406549 -4.303909 0.68316495 0.9832851 3.128792 -1.9208446 1.3233466 -2.331233 -0.9017245 -0.8954058 0.7015456 -0.5312208 1.4706758 -1.7715576 0.81397814 -1.418634 -0.9760932 -2.5002964 3.2980752 5.2304025 5.3937383 1.0580412 0.15316983 0.2566497 0.6725946 -0.5326471 0.3614701 3.3641129 -1.1688305 3.7886944 -1.2038753 -0.75253373 0.059864238 -0.9976301 -0.23464009 0.38029307 0.8554494 -1.2914417 0.46290323 -2.0659335 -0.4908338 -1.6286556 -3.3465981 -3.3752248 -1.1094241 2.793514 1.6034162 1.8557129 -4.1178665 -0.107901536 0.38713852 -2.4697196 -3.0762818 -4.625661 -2.7745848 4.5961137 -3.473956 3.3252769 1.9386257 -0.19789714 5.5022535 2.7956696 0.61160785 -3.750356 0.45382762 5.0355487 -6.581845 3.8012967 3.6785011 0.36901593 3.6024587 6.420221 -1.2819802 -6.985982 2.2909777 5.704869 2.796348 -0.9861928 -4.2467003 3.0599902 4.853201 -4.7891254 0.20310867 -0.32898593 2.3914356 5.563838 -3.9844007 0.7119032 0.24472404 -6.085128 2.864895 4.788045 -2.477151 -9.694329 2.1471348 -2.1907935 -1.6006136 3.2377086 -0.5384246 2.0262444 -5.8459363 -1.3974174 1.6542475 -2.9978507 -3.103244 3.6986487 -2.774609 5.739404 4.4625106 -0.53251195 -0.029110208 -0.6562385 1.1117406 3.6572406 0.4088288 2.3563693 -3.3325787 2.4946568 1.2180696 -5.488148 -0.95304084 6.4461026 -1.3915704 -4.1530876 -1.3668488 4.4700403 -2.5293853 -4.6489835 3.6098146 -1.8983381 0.670322 6.140259 0.4274321 -0.3633335 0.12518272 -2.8232167 -0.3519587 1.9212707 -0.9129108 -1.029154 -0.02329851 2.5504208 -7.0691843 2.2930725 -0.83542734 -0.24598359 -0.34256554 0.6413316 -0.23270291 2.5147321 2.088233 -1.8115668 5.891866 2.4673893 -1.4634802 4.5645285 0.80437374 -2.1371331 3.5346708 -1.1018114 -2.579072 -0.091140844 -4.4641037 -2.735575 -0.6484733 -5.4180813 -1.1529527 2.5268106 -1.7297124 1.6109213 -2.816559 1.8526291 3.9515276 0.37645414 -0.9774998 -1.1821735 1.2600743 -1.5675472 -0.51498777 0.8926867 -0.16400518 0.77445865 -2.5664828 -1.5564989 -0.8119819 -0.4654932 -1.3359759 1.7850213 0.7876868 -1.4580321 3.293529 2.2534726 2.3710804 1.1750122 1.3854406 -3.4051642 -0.8515961 2.8497941 -6.5914154 1.1435909 -3.4053593 0.92839384 -1.168687 -4.022556 0.95381737 -3.7421145 1.0800745 1.6818862 0.120453306 1.8586998 3.799118 0.5898588 -1.4353752 0.44121772 7.000608 6.726308 -2.9773896 1.784678 2.63144 0.94965607 -3.6110868 -5.4546614 -5.589284 -4.7176595 3.732649 2.204934 -3.6733541 4.182466 -0.68797606 4.5910115 0.301679 1.3384455 0.9982481 4.8391347 -1.3071587 1.0041878 -3.2697213 2.3098602 1.431143 3.3434978 1.9475112	Psilocin is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional hydroxy substituent at position 4. A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a serotonergic agonist, a fungal metabolite, a human xenobiotic metabolite and a drug metabolite. It is a tryptamine alkaloid, a tertiary amino compound, a member of hydroxyindoles and a member of phenols. It derives from a N,N-dimethyltryptamine.
161527	8.742973 4.3360014 -0.8917258 -3.539604 -6.2186575 -4.3561196 -4.906365 -2.3225212 3.9957838 10.339164 12.633829 -9.917269 -3.8836508 15.530948 5.1294785 -0.073551655 18.9953 -3.8106117 -9.653813 6.863311 -3.3468556 -16.27411 -10.554896 2.4222362 -10.501043 4.0107555 -1.3153117 17.53803 -0.79380643 -9.860964 3.1447625 3.3939443 -2.4584112 8.12269 13.66642 0.48892087 -2.0311773 6.563259 -5.6054654 0.41259557 -9.183083 6.972403 21.304993 -5.0178 -2.884634 -1.050369 1.4757249 -0.79760545 -4.7153783 4.9551353 8.078284 -8.65037 5.546243 0.74062955 2.516565 14.34654 -1.1026639 12.436751 -1.5578074 -0.4250732 12.132451 -10.525106 -5.0571 18.053219 -7.326203 -4.4378514 2.7035723 5.203608 2.1476586 -5.063052 -8.361367 -0.11690886 -10.782367 -3.1718762 6.8356333 -6.51111 1.4609389 14.13028 4.966586 6.9387984 -4.0050964 -2.8948026 -1.5963827 11.495299 4.3310637 -6.962178 3.1056201 -7.3340044 13.298927 -3.2248368 6.815832 -2.2235231 -6.619324 4.4367633 -0.10577823 8.27821 -0.894091 5.4134297 -9.918281 -4.045247 1.341008 -15.295193 -7.1568823 2.753431 6.3166537 8.523134 -9.867917 -14.207731 -5.4808974 12.465321 -10.830212 9.330912 4.432525 -1.7645615 9.994474 -7.5501947 0.69814616 -3.0094624 7.4824266 11.932953 3.7627523 6.583249 -4.5501614 -3.5610056 13.894547 -14.663021 11.782967 3.6805155 -4.244178 10.619809 0.08299205 2.5051818 -13.589248 2.85499 11.8169985 7.2180505 4.2398767 4.0458446 14.740586 10.116714 -8.990219 0.8773496 2.7272255 6.2407846 1.6007586 -10.252296 -11.113803 6.535681 -3.823007 -0.7050595 -8.761839 -2.9468536 -8.156741 3.669827 8.469745 -1.4476614 5.77098 6.4320054 10.696328 -5.754905 -5.636958 2.9022906 -7.6002254 -3.2721384 -16.99162 1.7330971 13.065512 2.7218623 -8.719501 -6.429944 3.732041 8.239634 0.76687354 1.7670051 -4.1177545 -3.6688688 -2.1553128 9.114388 -3.6058733 3.4334886 -6.9533896 6.3958883 -10.960375 -0.110230334 7.0397825 0.7191209 -9.311677 2.3850331 2.5785441 1.776645 12.010157 5.8368278 6.398816 -10.239712 6.506364 0.7067047 10.656448 -2.8964992 2.9483683 3.332794 3.363533 4.5931435 6.745285 11.787647 4.2522445 6.1152463 9.237469 -0.69603497 4.953023 8.297316 0.23092182 -0.7541004 -9.2558565 -9.223316 5.9462123 1.8272952 0.25033754 -4.814238 2.4985356 4.703595 8.269266 -6.8925924 -8.472752 -1.5433882 0.3980485 -12.974831 -3.352727 4.5651655 2.8919208 10.491266 -1.6772844 2.2518973 4.936396 -6.6394763 2.8143988 4.6382113 5.0381513 -0.6049765 -4.479531 -15.548762 -6.898631 1.1323062 -8.090854 3.7193534 -10.124015 -4.0553327 -1.2606918 9.432091 -6.1883087 -7.4424186 1.6919574 2.5114927 -3.8559422 0.3950774 0.9296029 12.682872 7.3490877 -5.2471623 4.188457 -1.41908 -12.758466 2.2122972 -8.965353 0.24694312 -5.8679547 -7.77997 4.074471 -0.99620986 7.77108 -5.097617 0.7699231 -1.3288265 -4.434368 15.529472 8.751889 -0.6225364 -4.0218 2.9183075 -3.8975306 -8.649738 -14.2375765 -4.3089314 1.0145756 0.5407195 -1.267107 -7.179489 -15.356615 0.7992322 13.184492 5.4343038 8.555373 -3.2144742 17.983078 5.934862 -7.088331 -17.421211 1.6240008 -4.5277953 3.622247 9.4189415	Maprounic acid is a pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
71728459	0.28737512 2.0752234 -0.8957789 -0.048753086 -1.8303794 -5.70022 -2.7217743 1.1238986 2.0785475 4.254166 -0.8229554 -1.3088526 -0.89891267 3.1121533 2.6599197 -1.20747 1.1728127 -1.3843306 -4.5671606 3.5188415 -3.758831 -5.9898 -2.866203 -1.9562039 -0.35765478 0.9775495 0.69904983 1.937089 0.26162538 -3.1680655 -0.95006245 -2.6646678 0.95883775 2.4434664 3.3413546 1.3641652 0.2886868 2.921596 0.12759754 2.509932 -2.953048 1.8093538 3.4139762 -0.7017535 0.5614971 -0.5450697 1.1537681 -1.2698079 -2.1219232 3.4522882 5.2026463 -1.1907378 4.504762 1.1515663 3.1353986 0.54916173 -1.2268186 -0.4753669 -1.3600641 0.25700107 3.231792 -2.8158581 -1.7506713 0.919323 -1.8955146 0.782463 0.6619137 3.074863 -1.2468277 -1.5545613 1.4807872 2.4816723 -3.257161 -1.2154247 -1.0706527 -2.6318307 -2.312226 1.4382932 1.1182367 2.5870337 -0.88887537 -2.6442096 0.13436967 0.6122686 1.4645379 -2.415434 1.590219 0.6002525 1.990549 -0.2582402 0.022680908 0.38575512 0.0076775765 1.1771393 -0.5595511 -0.0071696676 1.0351634 0.27939516 -3.5300498 -2.2768233 0.8664566 -2.067411 -4.334114 -0.6360234 2.9077113 -0.96170664 0.116331704 -1.6803061 -0.7400404 -0.4766681 -1.2346805 -0.098211914 -0.08902103 -0.041783586 4.070993 -1.9735882 1.868449 0.56659144 3.26308 1.7258339 3.3611207 -2.0644612 -3.0992897 -2.0647647 2.5308483 -3.6677704 4.531767 2.6962976 -2.4174802 1.5381231 3.4191422 3.4037962 -4.031204 2.0044024 5.487126 2.5697265 1.3842076 -0.6564239 3.2760193 3.451637 -0.77910155 -0.7854538 -0.39682037 1.368877 5.2195497 -2.237349 -1.042965 1.3851045 -1.8448616 0.9265251 2.6483216 -2.0099752 -4.521502 0.03608249 0.25136948 0.28843164 5.003977 0.57714415 2.0421734 -0.7358154 -3.953774 0.6211757 -1.5505241 -0.530098 1.8206862 -3.131896 5.1916656 1.017552 -5.0843434 -0.38945934 1.0914439 1.8936386 3.112729 0.74778533 1.4022796 -0.3969119 1.4838717 2.9442434 0.70336276 0.4359323 1.8744963 1.386801 -3.1363235 -1.2060853 0.8275856 -3.1005883 -3.8219616 0.43822926 0.23519143 1.5809966 3.6058102 1.1784598 -0.2189304 1.7964814 -1.8582056 0.8360669 2.5224626 0.7145164 0.3443343 0.72503716 -1.0783803 -3.6243505 1.0515627 3.44214 0.10845585 0.5655124 2.3073487 -1.4680805 2.396744 2.9658167 -0.27209336 1.7560979 -0.67918396 -0.5777029 0.452339 0.45185912 -3.2297688 -0.7672334 1.2867186 -3.9714203 -0.050290093 -2.0295498 -2.1365933 2.1256764 -2.4294853 -3.1058698 -1.1093297 0.31075343 -0.13166916 -0.7339787 1.6240796 3.3100362 1.3701013 -1.1162544 -0.2514392 -0.039389223 2.9294307 -1.0565625 -1.6400623 -2.235271 -1.7952718 -1.6841348 -2.2589746 0.7733475 0.7507615 -1.5766916 0.6511294 0.78286123 -2.6999946 -2.8714554 2.0441098 2.3436315 -1.6076593 2.0118613 1.7738774 1.4441433 2.558271 -3.5508645 0.37131003 0.21528043 -2.4120986 -0.5150589 -1.3427608 -0.7061569 -3.4065304 -1.5605885 0.7706423 -0.53480554 1.0292643 1.1017802 0.87106466 1.22163 0.17788178 2.6663952 2.9126441 -0.27064547 2.2648764 0.49208614 0.46764082 0.3509687 -1.5521604 -0.8009673 0.4729517 0.85718143 2.7867823 -3.0996513 -1.1200632 -0.13477942 0.85545695 1.5642799 0.92720586 -0.882374 4.5705776 -0.5010324 -0.5031335 -4.3390203 2.1320698 -1.8010063 1.2118605 2.8101664	(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate is a hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.
946	-0.07945349 0.05000018 -0.9746655 -0.017052278 -1.2419955 0.009467781 0.0021995604 0.433478 -1.0456728 1.4785583 1.0165142 -1.0861615 0.4176343 -0.6181576 0.14318916 -0.6337734 -0.04148227 -0.7288232 -1.6377572 0.5676578 -1.0317843 -0.25914824 -0.62011516 -0.29794803 -0.77314293 -0.2847331 -0.31527573 0.20020252 -0.7108907 -1.5389516 -1.2299827 -0.039977893 0.1474497 0.7591221 -0.08150208 0.35078484 -0.552796 0.2681975 0.5588238 0.7276094 -0.7988016 -0.13292743 -0.5004174 0.7432754 -0.23341203 0.31170958 0.9849111 -1.2351358 -1.5014133 -0.4991186 1.0019008 -0.14060019 0.52335733 0.52606326 1.0031759 0.4836864 -0.9280596 -0.29658377 -0.47808182 0.2925958 0.95634663 -0.24052334 0.054134764 -0.104959965 -0.5657735 0.72112155 0.89434713 0.23357616 -0.030238412 -0.0806699 0.50575453 0.094304904 -0.9714545 -0.040898085 -0.49809057 -0.63248914 -0.70429206 -0.3860017 0.8218115 0.8754008 -0.6263184 -1.1764437 -0.7447397 0.7718883 -0.30000272 -0.5760943 0.17506798 0.74918866 0.69175416 0.26241776 -0.09679863 0.42471257 -0.8413254 0.2956861 -0.57287127 0.31440663 0.8930005 -1.2501924 0.20111477 0.27081543 0.13659349 0.22747755 -0.6528336 -0.27307233 0.39375764 -0.28956738 0.3043501 -0.30185273 -0.21129942 0.7638018 -1.221345 0.47434807 -0.48459214 0.124654666 0.21652888 0.43125075 0.07197532 -0.51201427 -0.16720584 0.23745424 0.16603723 -0.9625696 -0.66987395 -0.6184743 -0.044587106 -0.08293263 0.61811703 1.1114459 0.556479 0.36726007 0.69348973 -0.68175036 -0.5797553 0.5812439 -0.40039474 -0.8106359 0.72592306 -0.9494598 0.53944427 -0.17848384 -0.17908724 0.2331152 0.040773723 0.4095399 1.4348818 -0.06383444 -0.7201284 1.133612 -0.16510081 -0.46569094 0.3804999 -0.31193912 0.18864842 -0.49946076 0.40404505 -0.0058177263 0.42336744 -0.06428397 -0.030525476 0.22431956 -0.4510531 0.10829076 -0.85383695 0.65470994 0.575021 -1.4448363 1.162455 0.64634395 -0.7472527 -0.12171392 0.21962056 0.09767544 0.44563422 0.17410019 0.34471828 -0.2554676 1.2562981 0.53251976 0.08896169 -0.6476936 0.27603874 0.40389898 -0.3865011 -0.33082724 -0.17167395 0.7439997 -0.8544998 0.52103317 0.42357016 0.16907173 1.3317379 0.88035345 0.42359993 0.10764506 -1.1413951 0.14294812 0.78609306 0.13419159 0.2395704 -0.39409474 -0.91027963 -1.3201336 0.6736919 1.0258646 0.4803625 0.1355728 0.09277077 -0.21711019 0.63716257 0.26584372 -0.85517067 0.9242666 0.9088911 0.25161025 0.98188186 -0.1237755 -0.2803676 0.3197813 -0.19799304 0.52715075 0.30244762 -1.0120599 0.013423368 0.26033998 -1.4122417 0.108940735 0.79024166 -0.9936033 -0.31164345 -0.27154273 0.12910286 0.56566596 0.112681516 0.41995132 -0.024863675 0.479193 -0.6546849 -0.07844603 0.07641675 -0.10719316 0.6980161 -1.5774964 -0.52643657 0.18070385 -0.24735242 -0.34896052 1.2457176 0.14956208 -0.49093187 0.5769685 0.2789294 0.15227145 0.7905921 0.63060474 -0.5973927 0.2815723 0.11468431 -0.61190075 0.3824187 -0.29724222 0.63065356 -0.25768453 -0.432951 -0.13673694 -0.47919863 -0.32032886 -0.42397082 0.5548054 0.8500861 0.50306624 -0.65769136 0.024645515 0.58016884 1.1543769 0.78716445 -0.9652505 0.79232115 0.406942 0.06749222 -0.09295574 -0.72583765 -1.1270614 -0.82487756 0.07759574 1.4589353 -0.8296625 0.46645406 0.2826204 0.15644988 0.8842446 0.98606473 -0.66169083 0.46484962 -0.59610724 0.63848865 -0.070857346 0.10956472 1.1694719 0.77237386 -0.15930755	Nitrite is the nitrogen oxoanion formed by loss of a proton from nitrous acid. It has a role as a human metabolite. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitrous acid.
86290068	8.023789 17.562622 6.430051 -7.186199 1.8453803 -21.023478 -2.1469932 10.346213 3.5959296 7.079382 12.256137 -10.033477 -4.556658 3.0107834 -0.16915286 -7.572126 2.6049037 2.1844094 -23.351828 8.142782 -15.189233 -13.824248 -8.090617 -12.493623 -12.744748 6.625087 0.9338718 12.262281 -7.466298 -10.504547 -1.3091509 -6.3084707 -1.7099596 11.005151 19.032751 5.6550493 -2.3661237 18.614088 -1.8315274 6.342478 -13.191475 -3.8419654 -4.424381 -9.1385975 -14.526434 2.9124799 1.7082316 4.185419 -4.4161954 10.768248 20.02715 0.09047875 13.273148 6.866237 17.434153 -7.7950945 0.38915807 -0.30937052 -10.433401 -6.287999 4.337733 -15.185672 3.6416588 16.815987 2.8878696 3.607653 4.8796034 -0.25008315 8.221193 -5.077959 0.32017744 4.6331134 -15.808197 7.807691 -2.8160064 -1.0670788 -16.64193 10.973628 2.745348 4.558331 -9.203061 -10.1545515 -3.9631236 3.8073075 2.1028574 -0.7943455 13.657762 9.800195 17.568342 -6.6594844 0.9364539 4.083479 4.8818073 -0.7890613 -5.739478 0.5182253 16.38671 -2.059139 10.168454 3.2287734 13.797039 6.6217046 -12.903009 -3.3920379 -8.844033 0.84004474 1.9754556 -3.450162 6.4090734 14.234965 -12.868405 1.8267275 -7.178088 0.33893776 12.531921 0.9241572 -4.4655256 1.3149469 13.96421 9.083848 20.109262 1.5013108 -20.994467 -2.1359093 7.918929 -25.322306 19.956741 18.839825 -1.6161002 14.9563675 12.448032 -1.8058597 -12.943296 14.463135 21.468346 2.3630364 12.732007 0.14052942 22.779663 9.661929 -6.354922 -0.5140128 -2.149305 7.501522 24.862778 -20.060259 -3.8844113 23.143082 -14.401136 3.726214 11.827745 5.5149193 -17.289425 -1.8670492 -2.77264 7.8515162 19.044018 19.190441 25.232267 -4.925788 -19.467045 6.0404544 -14.832816 -7.691425 10.018238 -6.7856407 23.043875 10.82069 -19.236177 6.476798 14.152902 19.181692 3.7965424 -1.213501 -4.0008435 -2.849125 22.630789 12.201128 -2.9588408 -11.79682 -4.2488055 4.257185 -11.191868 -0.38810104 5.6251793 0.35067457 1.868559 -1.6518846 6.69198 5.8236837 5.6001987 21.119242 2.942972 1.7499549 -4.7850976 1.5709074 6.245834 5.915869 -2.7416227 1.2622315 -12.755763 -4.800485 9.775503 15.080921 7.6489487 0.19262575 0.9574735 4.15408 6.581763 13.714807 -4.2030168 -3.890037 -1.2559623 -6.874573 -5.2885084 2.4126425 -5.9921255 0.16849762 18.260729 -2.8918605 -7.5086546 0.7483262 -7.4928246 11.029766 -18.451632 -7.871766 -7.324197 1.2005309 -4.561181 4.0226755 1.8512218 8.732377 -4.65239 -5.594793 1.8435106 0.5968207 22.096542 -5.1538515 -8.955925 -2.5650587 1.2553971 -0.27358693 3.0666893 -6.5135636 13.126853 1.0630562 0.91419697 -2.3773901 -0.62704986 3.41749 7.637457 -0.49818772 -2.495629 1.5172575 5.4703503 4.172732 3.9454587 -16.577139 -6.824262 -0.44258064 0.9322756 -6.474839 3.3863263 -6.5554748 11.89552 -3.1548014 0.33702278 -3.3871515 10.959473 -6.378757 -3.2922702 2.0678954 8.644098 -3.2225735 14.802331 18.401999 -3.119185 -16.84333 9.077513 2.9576793 3.3920913 -7.832306 -8.531751 -2.495858 14.246654 -3.4369247 2.6114979 -10.590344 7.2802267 2.495039 13.528322 0.5400816 15.532956 -4.935258 7.1416616 -14.507035 -2.847133 1.468441 9.223792 9.522695	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).
52925149	4.302135 9.454968 1.9281635 -6.0639386 4.2958794 -8.142921 -3.065375 8.253873 -3.149749 4.409575 6.6826515 -8.514044 0.06936526 -2.9563344 -2.5421305 -3.7283938 -0.32227403 5.6850834 -13.4214325 1.6260422 -7.543883 -5.574791 -2.344612 -13.405452 -5.074411 6.997715 -0.36073917 9.6012535 -7.181845 -6.9126725 1.0823998 -4.543745 -1.7460696 7.32373 8.982683 5.843475 -4.7680383 16.140705 -3.0021033 5.5077915 -4.0114074 -6.5734444 -2.589264 -4.73232 -12.502805 -0.051683135 -1.7303628 4.3835497 -0.3882368 7.3578978 8.982411 3.3343742 6.2693043 6.1750503 6.652457 -8.310808 2.704207 -1.7497163 -1.856358 -6.1559134 -2.127568 -11.732908 5.236484 14.857389 4.933394 0.65106004 1.0128804 -2.7479134 5.399269 0.78911805 0.06586883 0.6885855 -8.164232 7.4721217 -2.8530452 1.4712182 -4.446745 8.2132635 2.204322 3.9016762 -8.043181 -2.8472085 0.11782956 6.7612524 1.6063288 -1.1668032 6.6342654 6.128177 15.848593 -6.861997 1.035814 6.1690993 5.478736 -1.1462967 -1.4388312 -0.5048698 4.750618 -2.680669 8.027952 8.276066 8.084398 6.7252245 -6.1839952 -1.8125341 -9.436658 3.1837275 2.8956783 0.3508708 3.7861285 11.9475355 -6.324166 3.4008582 -10.00259 -0.8384449 4.3251424 -0.66662896 -2.8706439 3.0621743 6.9514494 9.072153 12.827804 4.303656 -12.615903 -0.5970051 4.492456 -16.576221 11.128811 12.774378 1.3183124 9.506266 13.224515 -6.3221626 -5.9759774 7.9032135 11.115627 -2.1839905 5.2894483 4.3518257 17.078325 1.9596457 -7.077046 0.2869479 -1.2044322 6.30575 15.084717 -17.726303 -5.2766514 16.273678 -11.9095335 3.3373997 6.758445 1.8151232 -8.940084 2.5888486 -6.8520837 6.461101 10.639764 14.887978 17.902126 -2.4383125 -12.569376 1.3348423 -10.203522 -7.913348 9.343637 -0.89301145 11.559509 9.440774 -7.436845 7.7077694 7.0354133 11.185865 0.71407646 -1.0782349 -3.391388 -2.4053195 18.322811 7.042929 -11.74118 -14.271133 0.729391 1.1595862 -6.3275414 0.42852634 9.545374 5.761864 0.10330183 0.43262827 5.8517985 8.234746 4.287098 15.301172 -2.0218558 -1.1193037 -1.5804359 2.2916207 1.7104816 7.264846 2.9538028 1.1945742 -10.3894005 -2.8902707 5.6689577 6.466453 3.6245117 -6.3052354 -0.13975385 0.787325 0.24576594 3.79892 -3.846669 -1.7912285 4.3324637 -9.109036 -1.3585331 1.2406963 -7.634159 -0.68096864 12.037789 -3.172096 -4.498726 4.7759633 -5.4216523 6.602947 -20.74355 -0.5471792 -7.004634 1.4126332 -6.190215 6.810827 0.6865512 4.7236247 -6.8805733 -5.592854 0.75834066 1.1857815 15.005761 -0.09448591 -5.722759 -0.12503022 0.60665894 -1.8401133 4.5279527 -3.7529383 7.35192 2.0228107 1.6693157 -3.0999112 -2.2553463 7.711174 6.997118 -0.2663838 -0.12291242 1.2828257 1.1186688 -2.35258 5.5251 -12.479981 -6.594193 -3.3993635 2.681716 -6.7150474 -0.045589022 -6.14851 9.532349 -1.880034 1.5753244 -6.462299 7.90294 -5.066104 -5.1138577 -1.484336 3.408628 -1.1774181 5.742191 14.538638 -5.309597 -10.0348 7.2020383 -2.0833178 -2.6225693 -4.257428 -5.074916 -3.265603 11.267328 0.5739239 3.0190814 -1.8077292 7.1316185 3.6344883 9.855788 0.6213218 8.833429 -2.2879224 5.42014 -9.49761 2.5719476 0.6229025 5.038675 7.7487473	1-heptadecanoyl-sn-glycero-3-phosphoethanolamine is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as heptadecanoyl. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 17:0. It derives from a heptadecanoic acid. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
70678836	3.2484555 3.6611323 0.5837539 -2.7981772 -2.985514 -3.7830415 -4.120715 0.84560204 -4.537614 4.6630445 7.6713643 -2.648909 4.6825337 2.6446075 2.394494 -3.5670576 4.4457493 0.95928586 -6.5285616 1.8040655 0.069814116 -2.693161 -1.4335791 -3.3267155 -4.6671696 -0.12463449 4.352467 7.570138 -1.9410241 -3.857567 -1.5206887 0.057689458 -1.4256725 1.7573652 7.65596 3.7056785 1.7674425 -0.10287577 2.1962051 1.3506408 2.2197082 -1.1388118 0.010110486 -0.98003745 -0.49152848 3.1397839 0.023494355 -1.3426272 -1.25421 -1.8441042 3.7530797 1.6206388 0.5098268 1.5646966 -0.4474977 0.13732602 -3.2226865 0.87467986 1.4915437 -1.7968063 2.0762606 -0.42258972 -1.2005906 3.2013288 -1.2333349 2.0796075 2.0375597 1.0487635 3.3332496 -5.0434666 4.618511 0.4888008 -4.624529 -0.30777365 -2.0285103 -0.48431456 -4.980591 3.6846871 2.122743 3.5333197 -2.01527 -0.15723255 -0.10611791 4.9888387 0.31608963 -1.1753913 -3.8221292 -2.185694 3.165818 -1.2382246 0.64962065 0.54989296 3.1378548 1.0167725 -1.321269 0.00012306124 -0.15413037 -0.99829525 -1.7693273 0.108689465 2.6448994 -1.7445669 -2.4805665 -1.2724 -1.1728451 2.421101 -1.2688589 -0.13818404 2.3634422 0.79768515 -1.6691525 0.24548571 -5.4434156 -3.6850944 -0.6014616 -1.1417613 -3.3368402 4.2458005 1.9567527 4.5078287 4.164131 -1.5886893 5.223303 0.269131 2.9916692 -6.4384828 3.9374764 3.042461 -1.8719246 2.252071 1.1431297 -1.5944533 -3.4597306 1.6727134 2.1077032 -2.1637294 -0.40284222 -1.8355253 5.3722343 3.33296 0.25953555 0.4934874 1.3454794 2.300576 2.9048748 -7.6767573 -2.8341188 2.690351 -1.692008 -2.7298565 -2.388471 -0.584328 -3.6449685 1.9739419 3.289311 -2.5204563 -2.021236 2.7368681 5.037035 -1.4955314 -3.8250616 4.756822 2.1309996 -1.9559658 3.2392738 0.9211341 0.8397011 5.3442845 -1.8784531 -0.4058366 -0.7551364 6.1779885 -0.8683737 2.145642 -2.3333666 1.2613038 4.0758634 1.0340866 -0.6762235 -0.82591665 1.5994612 -0.973397 -4.7433953 -1.5750875 0.353145 0.34599748 -4.465884 -0.20850429 -1.0613508 -0.13756455 2.4429553 4.0788393 3.001027 -1.7831794 3.3847096 3.7079434 5.4299016 -1.793458 3.182204 2.2723696 1.7845771 1.4133462 0.19353497 0.32746467 -0.66025084 -1.1794399 1.547074 -2.6761613 3.4200976 -1.9193225 -0.72997946 2.5708287 3.5678754 -2.1121178 2.9284956 -2.6147661 1.882773 -2.9088771 1.4743127 -0.06933823 0.13694145 4.1899166 -2.6734278 0.7299883 -2.4720128 3.1977108 -1.5770105 -0.043269843 0.24949759 2.5233235 0.6958971 1.9654849 1.355205 -1.6122917 0.6898556 -2.5777798 -1.5022284 -3.754662 -2.8277316 -5.0901003 -2.7311237 -0.10747765 0.14139797 -2.1522787 -0.9045173 3.612597 -2.7185845 1.1004648 -2.1054533 3.4381487 1.2661275 1.2643163 0.6698415 0.97758806 0.56928617 -2.4851542 3.1932185 0.07972677 -1.6161754 -1.8457189 0.6579074 -2.9917803 -2.3685555 -1.695794 -1.9070634 3.0257354 5.4269624 1.1608024 2.7596028 -0.48679554 -1.9943182 -1.8769358 0.60829765 1.5998119 -2.4015594 3.0632205 0.5189628 3.9132419 1.6497498 -0.9912776 -5.7086096 5.383299 -2.763946 1.0614191 1.1335304 1.865693 -0.15766594 0.32478523 2.4581678 4.0143495 1.8561332 1.4065531 -0.21953458 0.94878256 -1.011625 0.43243814 -0.8924584 1.8075098 2.1814356 1.0130008	(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal is a hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is a hydroxyaldehyde and an enal. It derives from a hydride of a 4-methylheptane.
10649	1.9293294 8.318622 -3.9613855 -5.1680984 6.0599327 -6.5321474 -10.18589 7.527976 -8.056879 5.13863 9.804381 -13.438639 0.39251965 12.521126 6.8277407 -7.9183006 2.7683303 2.7512097 -16.757757 3.8337533 -7.043373 -3.897241 -1.4039934 -9.834386 1.0978725 6.6720285 -5.039471 10.314326 -3.8989623 -11.108312 -1.1695883 -4.8169336 5.3194823 6.2139425 3.5719905 7.0502095 -1.3363688 10.306816 1.455879 1.5843055 -4.896145 -2.3888953 1.7573259 -5.882211 -7.7526608 1.7594311 8.926196 -3.8631368 0.11651429 2.7081156 8.05732 -0.5296608 6.040373 5.8220882 -1.9817748 -5.2303944 -5.0409245 -8.079152 -5.5323267 -3.0089414 0.38267204 -4.453062 -0.28965777 4.1713667 -0.30545664 3.9507751 -4.663531 2.7345762 -5.8254395 2.424923 1.0487659 -1.4874468 -4.510066 -0.06885989 -2.7112918 -0.9567319 -4.2801075 10.709585 9.44154 11.307296 2.2719898 -5.458534 0.7108107 6.1523952 -2.870915 0.12971932 2.4968796 -2.4564931 12.975859 -4.334025 -1.8336241 -6.516686 3.2227569 -2.6010585 1.9185729 2.5135922 1.5292357 0.35475674 -6.271947 5.3226414 -1.6237693 -4.182587 -6.5117755 1.2598459 -2.4628778 3.2553248 5.831248 -4.619058 7.8037653 4.2584167 -6.66449 2.4870934 -9.865652 -5.518608 10.681473 -1.4769434 5.9149637 0.5038193 2.7625194 14.947117 10.072545 -2.485277 -10.138241 0.55259717 10.43724 -17.001984 9.911201 9.854778 2.0618868 5.974543 11.724603 -4.244866 -8.828511 2.2773495 11.600212 2.9646244 -0.4829037 -5.9448767 6.447487 6.1975355 -6.5839286 2.411359 2.8605077 4.9284573 16.880676 -10.646581 -6.068399 8.177894 -10.913006 1.0990773 14.846711 -7.609125 -18.452147 1.7916633 -8.825059 2.8589513 6.128593 4.874022 7.7874126 -10.224848 -0.27279434 0.52861065 -7.81686 -7.369604 12.385938 -1.9653748 13.790536 10.278791 -2.506821 0.96461535 2.0012572 1.5469704 6.908958 1.0976999 4.7679696 -1.9868678 11.297387 -0.29119647 -12.239991 -7.513152 9.72396 -0.012651186 -7.8742437 -8.596095 8.254168 3.064948 -13.027711 4.5822215 1.5901599 4.3943706 15.189181 5.637337 -4.4202113 -1.7147152 -7.216936 -3.7500815 1.0219443 1.7912028 1.4596775 -2.5098867 -0.11947306 -13.896104 3.733683 3.1376672 1.4883935 -1.1351746 2.2067976 -5.792252 10.4400835 2.9460595 -5.8329635 12.542958 5.8494887 -0.01798585 5.8209605 0.9453574 -4.709464 6.3821764 2.151186 -5.642075 2.3298814 -11.378411 -9.859493 -4.241506 -16.03777 -0.66756105 4.4963684 -6.7395577 2.255973 -1.4925886 4.7856193 14.616599 1.1596583 -3.664215 -2.1788905 -0.45403594 2.9911344 0.63134634 1.6217309 -0.60981166 1.0753783 -11.877871 -5.206753 1.7294286 -1.9720883 -0.18587434 9.2649555 -1.4974005 -7.1961007 6.2597384 3.7722385 8.84258 8.216519 0.9243982 -2.3387194 0.5590515 5.9523463 -7.065684 -4.041346 -15.692777 1.7014999 -6.0350475 -7.9645734 4.8095984 -2.0497365 -0.6415777 -3.375645 -0.76911426 3.2411065 5.9899635 -0.17027761 -2.1642709 5.1435113 12.5173855 9.37735 -1.78879 3.8654444 7.13615 4.3855486 -4.41442 -6.715507 -11.056002 -5.5118146 7.5219097 9.21488 -1.8132056 7.6872916 -0.32884467 4.8798494 0.9340538 6.5086145 4.4105277 8.104952 -4.482374 6.531071 -8.033282 3.6777067 2.9425926 1.4825186 3.6875253	Dequalinium chloride is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antiseptic drug, a mitochondrial NADH:ubiquinone reductase inhibitor, an antifungal agent and an antineoplastic agent. It contains a dequalinium.
144935291	-1.4382467 4.637936 -2.5838218 -3.0588791 -1.0748259 -3.183364 -2.1193678 4.2790504 -1.6112248 2.9118645 4.5975137 -6.789584 1.8386774 4.4091997 0.896155 -3.5905797 1.299479 0.66516256 -11.325856 2.0004637 -3.9341586 -4.8262763 -2.202111 -6.7569027 -3.0805407 0.1068345 2.4998598 5.9093037 -3.4252055 -5.6514516 -0.8875902 -2.903759 2.3298726 6.1393704 5.2542434 6.918727 -1.8908794 5.326778 0.024481341 2.1491742 1.3825805 -1.5384948 -2.4493892 -2.9228504 -4.538138 0.801612 2.1453028 1.0046018 -0.8735072 3.8949425 5.2672315 -0.0063381344 2.2596605 4.9140096 1.8709731 -4.426701 0.33131263 -2.5893428 -1.8948443 -2.1841786 -0.7264494 -0.30622634 2.5160353 3.5090969 -2.2933125 2.9252663 1.3764256 3.4499838 -0.19722441 -0.46157175 3.222058 0.93438226 -5.1455274 0.5679239 -2.5186484 -1.591723 -3.4990766 4.287303 5.0434732 4.8093705 -4.3715963 -5.58376 0.07570912 5.4299784 -0.016843379 -0.86897755 1.2114147 1.396835 6.2597923 -3.3618078 -1.8871682 1.471121 2.1156588 2.1053534 -0.8732823 1.529061 2.0132372 -2.3769763 -0.71745825 2.769882 0.4883699 0.41269767 -6.7166967 -1.9737115 1.5246655 -0.037434563 2.0875325 0.71225005 1.0817425 3.8635435 -5.3792653 -0.37996003 -5.474108 -2.446337 4.0929294 -2.1312923 0.9518307 1.7102715 1.2709354 8.31 4.8019867 -0.2007147 -6.140573 -2.8684301 3.9054208 -5.5358725 7.942468 4.667381 0.10672061 5.9639425 7.019275 -2.6647887 -6.8998466 4.305885 7.2672143 -1.8121566 1.7785956 -0.9729895 9.490851 6.3216324 -2.2504678 -3.5649922 0.6644376 6.5606713 7.9691806 -5.4870186 -3.653434 6.974218 -6.738964 -0.6358423 3.2974026 0.3037082 -10.822591 1.6125662 -0.7607775 -1.6547558 7.0102963 3.0630538 5.260555 -4.631054 -5.3709025 1.3772753 -6.6570826 -4.320516 6.994815 -3.7778862 6.307991 5.9849596 -3.910198 -0.7061877 -0.10581146 2.282332 3.050855 -2.4122653 0.5396862 -1.1060886 8.098855 3.7292805 -3.8896751 -2.9756906 1.465083 -1.8104814 -2.7966843 0.6184062 4.405382 -1.0330014 -2.739245 2.1108406 1.9049076 -0.51489985 6.3690453 5.984601 0.18996811 -1.2040596 -3.50917 2.4406013 3.3030438 -0.060679622 0.57244784 -1.1057438 -2.2715447 -5.732548 3.5347779 5.515351 0.5766538 -0.12327737 1.6301465 -2.4012737 4.590673 1.333402 -0.2296553 5.4124393 3.8306468 -0.5534949 5.014793 0.46107036 -1.4142737 2.5469568 0.8905586 -1.4282064 -1.4683727 -2.1369584 -4.9570293 0.621979 -9.108978 0.43234545 2.2695534 -3.197998 -0.9678621 -1.1085795 -2.2614992 2.6886723 -2.796942 -1.5963763 -0.87837577 0.1123833 2.5927207 -0.67520076 0.92562234 -0.9593854 1.9966549 -5.1179175 -0.98985845 -2.8249283 1.5566883 0.17554334 4.286498 -1.0228131 -1.0352407 5.3294253 5.7155113 0.8366583 2.0902188 3.4924037 -2.194443 -1.3965089 3.9463599 -5.48899 -1.6772337 -3.158179 0.83153206 -6.781747 -4.9781175 0.82354283 -2.5863194 2.4904006 2.3182478 1.0399128 3.8221185 -0.7464621 -0.7224579 -0.29506862 1.0893317 3.7331755 3.1876774 2.021753 1.4083616 1.0459154 3.965641 -1.9252611 -6.49524 -1.7894468 -2.365999 0.5889436 6.7842493 -1.5001937 -0.30380055 1.8599987 5.394927 1.8626724 3.0814643 -0.3392255 5.6173587 -2.1544967 1.4445293 -4.3378534 1.628172 1.4209055 2.8826585 2.6799514	6-[(5-hydroxypentyl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
45105201	5.37092 8.948229 1.507874 -6.3051977 -3.6330898 -6.505706 -7.225182 1.0750091 -12.238666 9.20162 15.843487 -6.6028123 7.3137236 2.4431272 3.030914 -5.123267 7.955081 6.176276 -13.422207 4.5515866 0.040906318 -2.8738618 0.3390579 -9.354509 -6.8925643 4.631844 4.765917 13.577369 -5.509401 -7.5271306 -1.3732084 -5.7030573 -4.364015 4.9677796 15.693261 8.830382 1.2132573 8.18446 1.7092944 6.5122013 2.670848 -7.8204584 -1.7912747 -1.3575578 -8.095061 4.789833 0.040741228 0.7969579 -4.4115596 2.588082 9.398192 6.734518 6.4209294 6.865282 1.4594802 -4.677556 -3.6513858 1.5482706 1.5035715 -4.9190116 1.2172723 -8.41792 -1.8928422 11.88933 1.5242511 1.8225639 3.443139 0.94201094 6.2876253 -12.059208 7.1154876 -1.2805858 -5.204601 0.09585746 -1.2757503 2.68208 -5.649754 8.99329 5.1654963 4.2972927 -3.630842 0.7627796 2.491111 12.687916 2.9392982 -1.3361878 -5.3391676 -1.7394425 10.381559 -8.576031 2.7881348 3.4172828 9.297952 -1.5652994 -3.421518 -0.6142824 -1.4521704 0.15036264 -0.9806612 3.0207283 4.3432417 -0.44554937 -6.2559867 -1.8417976 -7.5989356 6.3604665 -1.977311 0.13630685 4.9483933 6.855043 -4.3995543 -0.016857177 -13.297126 -6.9356656 -1.7849835 2.477402 -8.973211 10.056924 6.158888 10.058817 14.055889 -1.4689344 6.7443113 0.73524785 10.948064 -19.721745 10.672994 13.901127 -6.3018036 11.076899 9.663692 -7.9129596 -5.8639865 3.1009884 8.554251 -5.0140276 3.4884017 -0.7756231 13.070319 6.246877 -1.3182799 0.33526453 3.8579159 5.3285403 8.7356615 -16.96719 -4.9011593 9.733029 -6.970174 -2.4208922 -2.6525748 -2.861453 -11.043055 2.2960553 -0.3961156 -0.044534296 -1.4457905 8.612373 15.020244 -4.0738773 -12.599205 8.0093565 0.5180688 -4.784842 10.295839 0.4614292 2.4929154 12.434519 -4.0397444 4.675575 -1.3690293 8.609627 -0.047876067 5.3478723 -0.6494492 3.631532 12.656811 3.0453985 -5.6654544 -3.3166993 2.4076917 1.8742318 -6.745679 -0.6977345 7.43862 2.1143687 -6.7375875 -1.8423455 2.5106416 6.4990025 3.2849019 10.930009 3.1269248 -2.89952 4.278906 7.716348 9.863705 3.061407 6.9963856 3.155518 0.8807193 2.6181643 1.8513701 -0.5934335 2.7333467 -5.598879 2.0759091 -6.793322 4.7477884 -3.5456266 -3.14112 4.599363 9.488697 -9.659628 7.1227603 -5.1245203 1.932102 -9.671363 6.0488763 -3.9275193 -3.5980563 12.67056 -7.986615 4.049661 -15.809848 6.965796 -8.657774 -1.0793753 -4.71444 5.2350416 6.5185976 2.3333988 -0.15384409 -6.1437125 2.8822334 -0.50553465 8.513773 -5.082539 -9.216124 -9.054235 -3.9065757 -1.2971374 0.98055905 -2.893151 -1.6088573 5.055523 -3.6124656 1.3610007 -4.9836707 12.605489 10.082284 2.9069207 -1.7307568 1.4655943 4.207129 -6.679673 11.768105 -1.1552587 -9.750715 -7.6721764 5.5352187 -6.627678 -5.5867276 -4.539913 0.2779242 3.3424616 10.308719 -3.4569805 8.876041 -3.0545084 -5.986989 -1.8798257 1.1178535 3.6076384 -3.551865 12.932573 -0.7108045 4.02093 7.1310344 -5.421967 -9.524826 9.834997 -3.5196393 3.1281693 6.278772 8.770367 1.9651673 -4.640043 7.5098734 8.423595 5.113525 1.4958096 3.5967968 -0.86759746 3.623553 0.035478577 1.9813088 1.9358321 1.9360855 2.396016	(4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoic acid is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent and an antineoplastic agent. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate.
46891779	6.913923 11.869871 6.129065 -13.774794 4.743395 -10.988777 -6.2082405 12.658312 -8.485632 8.263534 14.589714 -14.0228195 3.572472 -6.1440086 -3.0582488 -9.398315 -1.7051848 12.802657 -18.793613 -0.7604265 -11.577739 -6.6260815 -1.124272 -23.97064 -7.1808877 13.9568615 0.21035933 18.140453 -12.921156 -11.530485 1.2323343 -10.878633 -3.8616695 11.109967 16.37059 10.752464 -8.25405 27.71946 -3.6424632 12.02112 -5.69873 -17.508743 -2.8591845 -8.02311 -20.500097 0.65870446 -2.517095 6.678071 -2.9452028 11.373455 17.944336 6.2898536 13.116834 10.811867 11.03186 -16.005901 2.4457133 -3.8429227 -2.182041 -6.8388066 -2.5528548 -20.53333 2.4788346 24.49851 11.017732 2.178713 0.31140977 -4.6367073 11.076368 -3.9287255 -0.19580053 -1.2703438 -11.160774 11.668572 -4.921142 2.4403646 -6.1001534 12.8496685 3.5149786 4.882159 -13.071578 -4.16504 0.51823914 12.344527 3.1058953 -0.5533097 9.485484 9.025189 24.685669 -11.817656 4.8481073 12.457826 12.24363 -3.166628 -2.624819 -2.4037995 7.0644207 -1.9851663 12.755277 13.04996 11.946164 10.52391 -10.346435 -2.2329047 -19.124271 8.188408 5.197239 -1.5659239 7.95841 19.69053 -10.2102375 7.89316 -17.419968 -1.7122997 4.945274 1.8735737 -5.351686 5.19173 13.192074 16.574896 25.292786 5.6429453 -14.8922825 -1.6086372 9.64798 -32.785194 17.835705 23.308317 3.4942446 15.901724 22.874556 -13.151496 -8.880903 10.3170395 15.790954 -4.034736 10.22242 6.437973 27.602264 2.1367373 -12.358344 1.3522083 -0.10202861 9.992663 23.145746 -30.335424 -7.044128 24.72225 -18.18129 3.2258444 7.3836513 2.4770823 -15.678711 3.0563235 -9.378164 8.612468 13.113343 23.030918 30.876247 -2.7249053 -21.947582 4.971093 -13.292482 -14.605597 16.380507 -0.4880292 12.916525 18.66626 -13.817353 15.896133 11.470155 18.741749 -2.6578577 0.9432312 -5.22804 -3.1873832 29.047894 10.110403 -20.568468 -24.98916 2.5763721 4.1071057 -9.258655 1.8031566 13.262287 8.640033 -3.2336988 1.7893181 10.850122 16.529577 4.7761393 28.55705 -4.6672444 -1.2293445 -3.1072183 2.3613324 3.5713313 13.184137 8.380573 4.2904778 -17.221592 -2.3124642 8.172557 9.247507 4.8467493 -12.514243 1.6542773 0.9908741 1.2980599 4.842581 -10.393613 -2.9369266 9.326771 -18.453999 -1.4918894 -1.8174653 -12.1230135 -3.2084718 21.283491 -5.740226 -7.3657017 12.438944 -11.668257 10.104842 -35.708054 3.0795722 -10.9576645 0.16882613 -12.641693 13.260805 1.6712885 6.47798 -10.723134 -10.879204 3.3188624 1.5011448 25.801859 -1.0474625 -9.312033 1.3968328 0.21713002 -3.9375122 6.9627023 -7.399369 7.7061353 5.473276 3.4676948 -3.5799453 -7.0564404 16.529064 12.044035 -2.065233 -1.074007 1.8210762 4.082337 -4.9643226 11.645522 -18.210344 -12.093881 -8.054325 5.4521036 -10.738021 0.003421545 -10.082337 14.620193 -1.4541371 0.5973513 -11.0839405 15.330307 -7.323454 -10.681787 -5.256277 5.568501 2.372689 5.225181 23.98926 -7.2701287 -12.642471 13.907338 -6.5642567 -7.0314484 -3.3088691 -9.96238 -5.2229414 18.534332 7.4357104 4.0914626 -5.904303 12.641928 9.866723 17.513021 5.2400103 12.397182 -2.6043243 10.087411 -13.718493 7.4613614 0.07166309 7.98436 11.250123	1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
3082	-0.11517446 2.8433352 1.1790317 -0.8935514 1.6369562 -1.2505107 -0.5520152 -0.43228552 -0.2771291 1.8534007 5.8420286 -3.5936775 3.2398798 2.378467 0.9969859 -1.4426373 1.1145803 -1.5123684 -6.2637086 6.4005404 -1.5767584 -2.238365 -3.197977 -3.1520793 -3.3070674 0.7751252 0.31864434 3.571105 -2.6125982 -4.4891915 -0.1657523 -0.722392 -0.8832825 5.6966925 2.9944413 2.2640512 -1.995878 4.5425005 1.8650775 0.28574693 -0.6914922 2.4241674 -2.0418105 0.43305176 -1.9805307 -2.0961556 2.8016596 -2.5929558 -1.6406167 1.0470723 5.5920386 -2.7745128 1.4417679 2.1470041 3.7009358 -0.9035312 1.3100288 0.26916224 -2.049953 -1.6088165 -0.87954605 -2.34105 1.9493437 6.5490484 -0.6946643 0.22098196 -0.37139595 0.1625698 -0.04379709 1.6703368 -1.1851355 0.8509067 -4.721449 2.2168324 -1.3165869 1.0077553 -5.045445 -0.010529079 0.73126197 3.185943 -2.588595 -0.9638246 -1.3183513 2.8684866 -0.19822136 -1.8822533 0.009854493 0.41970187 4.509645 -0.7014197 -2.5857568 1.9460683 2.0355117 4.3210497 -0.8896535 0.2541681 3.891881 -1.5588602 2.9780843 0.18658873 1.8548917 1.7741594 -1.337632 0.4500095 -2.0902603 0.2536772 1.3594067 -4.675206 -1.1794633 7.119767 -3.6458988 -2.2677917 -4.8474703 0.13522302 -0.56653154 1.0611964 -0.42940944 1.416332 0.18904646 -0.24819812 1.6642885 -0.3027583 -2.1314216 -1.4680629 3.218991 -4.9398975 7.278764 0.4228528 -0.5626157 5.528108 3.1874354 -1.0917444 -3.1821706 6.08463 1.4329727 -1.0434043 0.28363723 1.4272491 4.679116 2.8427045 -0.1754422 0.957717 -1.0649642 0.026967956 4.074984 -3.0673594 -0.7195662 4.127854 -2.2691905 1.4074155 0.8230425 0.6068928 -3.151482 1.2047725 -0.07648587 1.1599061 0.5083355 2.6695402 4.271642 -3.0083263 -6.059897 -0.69384664 -5.017101 0.15467437 2.7343447 -2.3006513 6.0920124 5.8229756 -4.861929 -0.09485185 2.265025 1.8818343 2.2482905 1.3341519 0.42507452 -1.3946788 6.404102 3.1699333 -1.6168711 -1.2063487 0.065849334 1.0659285 0.3020926 -0.14823873 1.9368155 0.157507 -2.7829127 0.065557875 0.45752853 -0.31543314 2.330347 1.3784428 0.48922545 -2.8045156 0.27843195 0.26945505 0.43569818 -0.42881754 1.9550852 -0.3428182 -2.143198 -1.0032954 2.4382906 3.1499903 0.35714346 -0.8418528 0.38716665 1.7286046 2.0833926 2.699562 -1.6827855 0.077177495 1.364347 0.66622484 0.19396275 3.6213686 -3.2761698 3.8235524 2.3592515 0.60045516 0.089817375 -0.7457845 -0.9359443 1.4108503 -4.3015866 -0.24672063 2.237671 -0.63664645 0.059508607 -0.62183833 2.8246975 4.257034 -3.2176776 -2.9213433 0.47079414 2.7511938 0.13221402 -1.2445999 -0.8748692 0.34320575 2.5515182 1.0513036 2.958534 -2.620471 -0.44585225 -1.5712141 1.9556597 -2.2005482 -0.79622346 0.45195466 -0.19291385 0.22933207 3.7670007 -1.9633664 -0.7267461 0.778463 1.2089105 -2.9516866 -0.21042037 -0.2985181 0.9584727 -1.8569446 -4.1475186 -1.9864874 2.3826241 -0.17078337 1.7539517 1.834722 3.1850626 -0.13260469 1.008195 -1.5503767 4.738097 1.755542 4.2014284 -2.9131715 1.8398728 -0.8795693 2.1630259 -1.0110908 -1.7958926 -3.503297 -5.2622724 1.9817522 3.5052981 0.87518585 3.5672348 0.08368127 0.08417785 -1.5083071 4.343625 -0.15498659 2.3239665 -2.3637133 2.1428018 -2.4726486 -1.7744911 2.8645113 1.4984674 1.6262641	Dimethoate is a monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, an insecticide, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a monocarboxylic acid amide. It derives from a N-methyl-2-sulfanylacetamide.
5282268	1.0796769 5.0477977 -1.7229555 -2.400937 -0.41468364 -4.3374643 -4.655415 2.2463448 -4.6924253 6.2825775 4.540657 -6.2967057 0.25982666 2.8022137 1.635559 -3.0259027 2.4012427 3.3331864 -9.344547 1.6169891 -3.2716687 -5.6992784 -1.2864583 -6.2661595 -2.084883 6.1897326 0.51681685 8.309396 -1.9144402 -6.353121 -0.516168 -4.889361 -0.601254 5.3760886 7.239075 4.0658526 -3.1003733 8.974384 -1.4370567 3.7604098 -1.4807441 -3.5704792 2.4178119 -2.7662168 -6.5206766 -0.6578271 -0.6964425 1.2011973 -0.86660266 5.7438574 6.1015215 1.7735078 6.5549254 4.015274 2.9574738 -2.496116 -0.3567916 -1.5359589 -0.2140966 -2.6218839 1.6862397 -7.0839753 -1.0795217 7.687576 1.9288666 -1.2004473 1.6793523 2.5368738 3.0076578 -5.0260353 1.1532676 0.6537949 -4.2424726 1.2713675 0.75577205 -1.4333961 -1.8813221 6.335728 1.7834631 2.037941 -2.4432688 -2.1846182 1.7773255 5.8044796 2.4756968 -0.8613504 1.3088022 0.11688512 7.55925 -6.7339654 1.8237253 4.431305 5.740997 -1.6427296 -1.394054 0.32933164 -0.5371991 0.632963 0.5292661 0.72832286 1.1935718 -0.60576355 -5.846705 -0.8698293 -1.9557341 3.5085316 0.5155034 -1.4225869 1.4849795 6.3055468 -4.1190057 0.6728211 -7.2636456 -2.520555 1.5358784 0.19294865 -0.48941657 3.4865088 4.0674973 6.1323605 7.960807 0.8302946 -3.6967125 -1.3211706 5.9454956 -12.328662 8.138626 7.781813 -2.6002052 6.6262546 8.862511 -3.643718 -4.3187675 2.4960506 7.348765 0.4738226 4.5227485 2.7313855 8.863346 3.9202154 -2.78918 -0.5987989 0.103373826 4.943607 8.218406 -8.625054 -3.5701332 6.259745 -5.867256 0.36246908 2.3817263 -2.4606764 -9.430151 1.0837748 -3.8468368 1.3457992 5.288569 6.2690015 10.206443 -3.2432 -9.040889 3.1180148 -3.954766 -4.9797745 5.831913 -0.845691 5.353973 7.290077 -5.8917365 3.2974784 1.6436442 5.988594 1.2579769 2.0267174 -0.011685431 -0.84048843 7.7610908 3.9827065 -5.164433 -3.3016748 1.5515423 2.1850173 -5.3601813 -0.6337622 5.981176 0.7109735 -4.7546706 1.3679178 3.2485468 5.584161 2.8228269 7.5121474 -0.26535708 0.21784493 -0.50509036 2.865391 4.6379166 4.9942446 3.849336 2.2256653 -3.6502535 -3.2092714 1.9690281 3.7504046 1.3210303 -3.6563048 1.6217794 -3.3082874 0.9106922 -0.42564547 -1.5884141 2.7853003 5.1969295 -7.820782 3.266856 -1.6967478 -3.8923042 -3.4838548 3.6823728 -4.4658055 -1.3569387 2.4423144 -5.365487 4.1694098 -11.760509 0.13569766 -4.2245803 -0.020192303 -4.042987 2.4773998 3.2719467 2.0894573 -1.43679 -4.885077 -0.4509851 0.916863 9.319467 -1.414578 -4.788186 -4.2308507 -2.3837395 -2.5283399 -1.2550545 -0.48942837 0.38024265 0.07508541 0.9803861 -0.7129467 -4.100262 2.8256512 7.1621814 1.6209792 -3.7067513 2.7197263 3.2306397 -1.3887796 7.9673357 -4.102004 -6.424062 -4.7333727 0.7493958 -4.948143 -3.5322027 -1.6922984 -0.15200987 0.0131947845 3.0518007 -5.6352606 4.965145 -1.6666431 -4.2504096 -1.3712384 0.6091311 1.9259502 1.1817405 6.7190995 -1.332122 -1.0802872 4.533699 -4.3251915 -5.7341843 1.0405576 0.09140582 0.80778074 6.1071053 1.5627347 -0.8208119 -0.90012586 6.2446437 4.7296166 2.7035322 0.03841515 6.679978 -0.45949504 2.0661554 -4.9753375 5.682004 -1.1263713 1.9693054 4.9767103	(9R,13R)-12-oxophytodienoic acid is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.
448537	-0.6060595 4.024498 -1.5678515 -3.6478724 1.8615158 -7.323559 -4.2507415 3.6313422 -6.5094566 3.79349 6.703812 -6.8559656 2.3388517 4.363599 3.9675508 -1.2636877 2.510232 1.3148471 -7.0139117 3.3554728 -3.6588776 -3.5695045 0.8334993 -7.15749 2.273246 -0.55523026 -0.8621468 7.0609145 -2.5045688 -4.9248333 -1.1465276 -3.5377603 1.2496927 3.3242252 -0.39273787 4.0940423 2.3653722 2.9039543 -0.047939345 1.0518503 -2.5647898 2.9291246 2.2244174 -4.884971 -1.4894451 -2.016448 6.157128 -2.2381942 -1.4664012 5.3521028 6.68495 1.2024424 2.4759798 2.954434 -2.1058545 -1.1054647 -4.0234623 -6.249629 -3.3721519 -0.10272272 -0.92221844 -2.9335036 0.42969716 2.4003425 0.0021915883 1.8295429 -0.69699454 -1.4518772 -1.3310138 2.7071228 -0.09497523 1.2706382 -1.5080582 2.4276128 -2.0368447 -2.802465 -4.5181966 5.419055 4.8094463 4.355422 2.0768316 -3.1178813 0.44039136 0.22361565 -0.7483629 -2.2457116 2.5100927 -2.330499 7.5825634 -1.230759 0.20940672 -4.09925 -0.6090646 1.7585957 1.4261599 1.4072659 1.0459291 -0.24288893 -5.813102 -0.9808887 -1.9066837 -3.4575644 -5.393705 -2.570813 2.8432128 1.8531044 -0.3671223 -4.4599705 0.6137382 2.7263803 -3.0674074 -3.7757652 -5.159728 -2.301056 5.7743473 -3.096543 5.3521285 2.1275644 0.28593555 5.509535 1.3930374 -0.82490164 -3.701882 -1.9375288 7.488748 -5.2126694 3.2694368 7.1986566 1.0677158 2.9410512 5.565683 1.3812582 -7.94989 2.255755 4.130669 3.6838899 -2.5376167 -2.9178252 3.3576622 3.8861501 -2.410377 0.5426165 -1.2065685 2.904615 8.638004 -7.4681034 -0.99243855 2.014811 -5.4211774 3.342764 6.3438005 -3.9432602 -10.608473 2.4688368 -1.799405 0.291192 3.6270812 0.8026155 1.8213164 -7.0964146 -2.1803665 -1.6266881 -2.020896 -3.6860693 5.1721954 -2.0406172 10.211784 4.2071433 -5.628663 -3.3628027 0.793332 1.2581908 5.473771 1.4396155 1.6429958 -2.6975543 5.2281666 0.90500325 -5.805537 -0.49754384 7.1001387 -0.20133293 -6.6175294 -0.67792094 4.0177627 0.28419197 -6.7023544 2.0839238 -2.4498756 1.8328396 6.2964664 -1.4872077 -0.94477236 -1.1000584 -5.2789626 -2.0833647 5.7798305 0.1926938 -1.2988738 -0.69768924 -0.24533859 -9.337432 1.00887 3.1427376 0.75810516 -0.31751215 1.5467288 -1.1862222 5.956965 3.7658815 -2.0356708 5.706787 3.15425 -1.2582304 4.298296 1.4478321 -3.4688888 1.3382126 0.3194554 -3.7880137 1.833296 -5.2984934 -7.2697277 -2.3949108 -7.7368836 2.784851 4.322053 -0.15402651 0.11626926 -2.0661361 3.5041263 7.5895085 0.73580235 -3.4262319 -2.451519 1.4874178 -2.2530155 0.5333479 -0.39756697 -2.9895496 0.5093713 -1.375759 -1.2755749 1.3119066 -1.3711524 -3.334669 3.2785609 0.27313942 -4.3708425 3.3766294 2.784644 6.5082664 1.9111297 -0.68572766 -3.7810988 -0.7119977 2.3862095 -1.7947872 -0.8471786 -6.067929 -1.1900959 -2.5334954 -5.474035 1.7868187 -5.0076275 -0.8864735 -1.0379765 0.33708045 1.7374204 3.354431 1.4264226 -2.5475936 0.54756033 7.1147346 7.624136 -3.5911384 1.8513896 4.520341 1.576498 0.56598413 -6.4589434 -5.380119 -3.2197967 5.7175813 2.9873896 -2.2413836 4.8784595 -1.7438214 4.2785625 0.46854365 2.948177 2.5556757 5.6558924 -2.6328208 1.2567189 -5.6578546 2.9285226 -1.1169878 2.2268043 5.3583465	Diethylstilbestrol is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an endocrine disruptor, an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor, an autophagy inducer and a calcium channel blocker. It is a polyphenol and an olefinic compound.
57281443	-0.4883958 3.2227905 -0.4612204 -4.8030457 -3.5188193 -6.7537026 -1.2327135 0.16000137 -3.4555364 -0.0056294724 3.9873729 -7.1887093 0.81217885 -0.9280668 -1.6866661 -2.1314263 -1.7841722 -1.9212599 -6.8289943 3.504497 -6.0421867 -4.5840325 -1.0019494 -4.265346 -3.7358508 1.0676094 2.0163865 3.1689725 -2.011432 -3.672871 1.8572322 -3.4695413 -1.2795541 5.3989124 3.9245818 3.490252 -2.2119951 2.2506719 -0.1253354 5.7864656 -1.6210351 -0.10993932 -2.8879616 -2.1094928 -5.1374435 -0.9037523 0.3583721 1.5687251 -1.647187 5.3207164 4.732402 2.1941547 -0.7429424 3.3892026 2.7553148 0.6172826 3.611966 2.0863569 -0.7290436 -3.2244139 -1.2331003 -5.461113 4.79706 5.970778 -3.2791483 2.3548887 5.4913826 3.1599061 -1.1058319 0.76441014 -0.3039704 4.5981374 -5.533063 -2.2398126 -1.8623189 -0.37979457 -3.522189 1.0683923 0.66211843 5.1718316 -4.7349963 -1.0077393 -1.9488558 5.3478045 3.4811625 -3.895004 0.14437151 1.9739251 6.2739625 -0.36686337 -1.1245543 -1.5237205 -1.7026145 2.5256538 -0.66266 4.45999 0.34661698 1.9021295 -3.376025 1.0774419 2.7341392 -0.089222044 -2.293906 -2.406555 0.5404325 -2.9835474 -3.381183 1.6506097 -2.280281 2.8302221 -2.420406 -5.3818946 -5.2085805 0.4819243 1.6086718 -0.8258595 0.9459845 5.0447288 2.5008736 3.9368048 1.278699 0.32058823 -3.6670356 0.41883463 2.541107 -4.112675 7.1148987 6.8524585 -1.300056 0.013092548 7.0223384 1.0375559 -5.009212 3.53198 4.8837 -1.7801749 -1.741102 0.5811727 8.70746 -0.78070533 -1.7895551 -2.1166875 -1.1503127 3.128259 5.7760334 -7.897482 -1.4004843 2.3887854 -2.291864 -0.4201705 -0.7083257 -0.89361477 -5.949567 3.0977302 1.1352588 -0.7436316 4.0023956 2.9702637 4.110536 -3.0918822 -4.3449354 0.28567588 -1.4817581 -4.597568 1.3016883 -3.498113 7.58718 2.9656146 -2.6653824 -0.07236891 -2.4590926 5.882241 1.1336588 1.6234477 -2.6402657 -2.0711246 7.8722672 7.3628054 -6.477412 -8.907916 2.5967097 -1.1188314 -4.142332 2.6847553 4.9228845 1.7832087 -1.973884 1.3453385 3.5509663 4.555562 3.8018496 4.327868 1.7569438 -4.060274 0.74041843 -0.42931584 3.6435387 2.1429925 0.8794378 -1.4904362 -1.2968959 0.005168557 1.9061311 3.1828146 -0.68659586 -1.1167802 3.605867 1.4556065 3.3406024 2.2253609 2.991833 -1.0881709 0.49698228 1.3444898 1.6936663 3.7407155 -4.094425 0.0065522417 2.7067914 0.34761447 -0.7207069 0.3561601 -2.6724548 2.443508 -7.428975 0.6955768 -2.751209 2.1439314 -4.750896 4.0429273 1.0922598 3.4830315 -4.42378 -2.5830598 4.103797 1.0783001 2.3931322 -0.5901173 -1.6475817 -0.72262216 -0.4810905 1.9592469 1.7502818 -0.43568712 2.0166304 -2.2301207 -1.870492 -1.9680841 -4.0296745 0.23342697 4.4673533 1.5788589 -1.2418064 2.8937795 -1.5210811 0.058122985 2.8293421 -0.45878088 1.3751831 1.4373744 0.7614848 -2.9076965 -1.6537806 0.7978677 1.5154799 2.0458305 3.1062922 1.959673 4.5730605 -2.9111612 0.27671197 -1.9268224 -0.49467862 0.5906435 5.002485 -0.8140244 0.07554752 0.18728147 -0.5853084 -1.3994678 -2.9130878 1.1216936 0.38416755 3.9299412 5.5041685 0.1587679 -0.29576802 1.7191708 2.1273623 -1.1325517 7.0963745 -1.6210327 3.9340112 -5.6814637 -3.0351996 -6.4769936 -1.928895 -0.1850016 1.6881179 1.8945957	Thr-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-isoleucine. It derives from a L-threonine and a L-isoleucine.
72551475	10.212091 28.363205 6.0849934 -12.516273 5.2437143 -29.454346 -10.047615 15.416513 -6.2905455 21.163492 30.422142 -19.920977 5.3963385 10.661518 8.608929 -11.250192 13.139998 7.466614 -44.937828 16.69244 -18.741735 -17.256655 -16.967798 -26.31659 -22.41428 13.440289 6.4591575 30.757196 -12.407135 -19.25595 0.6869954 -5.544157 -1.0314893 19.562897 35.30725 15.9141035 3.5796144 28.787794 0.26322985 8.52275 -8.537067 -11.014885 -8.256022 -9.381257 -27.301758 3.287963 6.3787117 2.0288594 -5.7138114 14.138598 29.458925 6.3780675 19.863775 17.067234 20.532827 -12.603325 -0.507694 1.2003552 -6.8861647 -18.02915 4.375319 -21.926546 9.220079 30.425365 -0.36303806 0.45529148 7.1132183 1.8208861 10.86846 -9.049674 5.523331 3.6355913 -24.550491 11.535285 -1.5233159 7.6646123 -20.979197 19.481552 10.980248 8.928664 -12.879607 -6.967499 2.8643417 22.030508 4.421162 -2.9710267 9.526561 4.534399 28.251865 -21.153343 -1.229235 2.0134988 18.021353 -0.4768385 -8.961755 -3.1692982 12.801547 -1.5341378 8.23744 9.300285 15.329396 10.76928 -17.552292 -2.0493195 -9.816921 5.352929 1.8780572 1.4070016 13.408132 29.785313 -22.722572 -1.4255344 -24.765463 -9.412307 12.715057 -0.49007767 -13.395868 11.591358 20.994099 24.19172 33.640217 -0.7558779 -19.613745 1.1117008 22.916286 -43.932377 38.380432 30.170706 -10.362467 32.948486 23.720194 -9.736592 -22.26123 21.891996 35.58695 -5.4560595 13.191893 0.0067801513 38.32774 21.28921 -4.5305247 -4.8022165 9.04056 20.764227 36.141697 -39.698193 -11.989005 37.76765 -32.971806 1.4235995 14.717784 -2.5241408 -33.6383 7.050723 -11.241015 7.8832726 17.767702 30.058321 39.801346 -15.868592 -24.833157 8.260086 -23.3911 -14.910134 20.610767 -7.968023 30.865286 24.500813 -18.378532 4.0807104 6.5343575 19.759384 10.85668 -2.019798 1.2089767 -3.4505992 36.965645 10.9387 -10.636357 -8.990795 1.248717 0.9225868 -10.97514 -2.6068637 23.782667 4.357119 -6.092629 -7.0147076 7.5917907 6.2492123 16.485804 22.889458 4.4104133 -6.8026924 -0.52582335 15.266605 9.998706 0.549327 5.1942544 2.124203 -7.363652 -7.628696 14.768199 14.246313 7.21804 -4.21487 3.2937279 -10.461503 14.699672 8.261468 -1.0776535 8.203223 10.434885 -8.118394 5.6755815 7.2636313 -3.615546 0.2352801 18.795225 -6.92357 -8.370325 3.2195764 -15.271201 11.855543 -34.86154 -3.0516126 -15.858265 -1.7264374 -3.5877333 5.2977962 5.298906 14.360258 -7.7667317 -11.234077 1.6497357 1.8411043 28.891022 -7.545146 -13.168749 -12.064292 2.0325315 -2.4529212 1.0750282 -8.132239 10.571057 5.399502 -1.3283617 -8.8225155 -8.43131 14.924459 23.666882 9.413151 3.971547 3.3497756 2.798917 1.2230678 15.486984 -24.04413 -16.467873 -9.746244 1.5534749 -14.179301 -10.020405 -7.426685 8.785049 -1.9593723 17.490108 -2.4411736 18.608746 -9.062055 -6.9258404 2.3887827 11.378917 -0.078972325 17.072598 21.947752 -4.5508795 -10.234432 10.670295 -4.026383 -6.686339 1.6216692 -12.743781 3.430217 19.870512 0.73630023 1.7827591 -11.882881 16.48924 4.8939934 17.624811 -2.3528805 19.220325 -6.113873 7.994951 -16.913443 1.5529929 9.492659 6.752744 8.576603	(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).
135398659	-2.5417728 9.216691 -5.581555 -4.3361373 -0.35629696 -9.086296 -5.4114137 7.5649133 -3.732332 3.0215092 7.1007066 -10.900215 0.7553171 6.006896 0.8062725 -3.9105105 3.510365 1.7371227 -14.48107 6.480037 -8.952422 -5.306391 -5.920289 -9.924175 -3.3112273 1.2161652 2.4560897 7.053841 -3.3505006 -8.783894 -0.22014904 -3.8577077 5.584222 11.022857 5.2388654 8.542216 0.8934283 4.514807 1.4134572 2.671181 -1.5371177 1.9650764 -2.2201712 -3.6245096 -8.058822 -0.48817953 5.4638076 0.40456936 -2.3747094 5.750489 8.141267 0.6277956 3.3795772 7.4517784 1.6976392 -3.5880225 0.2948093 -4.0644727 -5.224624 -2.2996435 1.249657 -0.3561774 4.0188394 4.24389 -6.663551 2.9199853 3.4470224 5.8240256 -0.43923187 0.90573144 3.310274 4.527591 -8.635419 -1.4595914 -4.010333 -1.417402 -6.6470942 5.4415355 8.369218 9.534551 -4.5248218 -9.529443 0.15269497 8.191294 0.9052715 -4.2701793 0.73664147 3.175356 8.816423 -4.2092304 -2.5056877 -2.8808067 0.6802904 4.418325 -2.4094174 4.121251 0.6528597 -5.6866455 -6.7276516 1.8952167 -0.549131 -2.3487546 -10.525986 -3.9724798 5.6501436 -1.79284 0.535071 -1.4747049 -1.2447432 7.708784 -6.3313384 -4.886552 -6.83172 -2.6134682 8.617085 -5.6297817 5.0536585 4.788537 3.2640529 10.829889 3.596896 -2.6738229 -10.101464 -3.294421 9.478447 -6.8268967 14.630175 9.359068 -1.6988086 7.023809 10.816997 0.18942383 -13.2868395 7.3869243 12.855172 -0.28238678 -0.87664527 -3.2472503 12.7551155 8.218755 -0.40676445 -5.863601 3.495238 10.885342 11.606922 -7.2488375 -6.039113 9.829343 -9.865053 0.8834437 7.683599 -1.2802954 -15.870043 1.5234042 -1.7127655 -2.7421498 12.364241 2.6358757 5.4854307 -8.807618 -7.6395297 -1.7837594 -10.6896515 -5.157996 6.311285 -10.852828 14.949192 8.032272 -6.0829616 -3.0212371 -2.9652448 -2.7525532 8.595185 -3.1645865 3.7315888 -2.942661 9.465386 5.969896 -5.432365 -2.3138478 7.799879 -4.259439 -4.706776 1.2789941 9.700592 -0.24333034 -5.2269897 2.8077426 3.0719254 1.6492643 14.208726 3.5200877 -0.031670682 -4.6988 -7.835367 2.159748 4.281309 0.72621 1.8507774 -2.4893672 -0.8865658 -9.760824 3.736276 7.238329 0.63149863 2.5086405 4.9607673 -3.0412884 7.8989143 4.0795784 0.844379 9.819401 5.1560345 2.3499837 11.312082 3.4812768 -3.173736 1.6457107 -0.7145399 -1.4206629 3.0568469 -10.106094 -10.764277 -0.172196 -13.455489 -0.55372304 2.8287957 -4.658148 -2.2542257 -0.4438099 -3.317384 6.46688 -4.5636225 -2.7115364 -0.46442363 2.274667 3.583078 1.4183437 2.8958924 -0.36670893 4.2562838 -8.677099 -6.377847 -1.0329183 -0.7120445 -5.191308 5.6329207 0.36286214 -4.979197 5.0951366 11.744992 5.3431425 4.7558823 6.0192485 -6.4769287 1.3652723 8.538282 -9.367962 0.58951664 -6.5777154 -0.9875375 -7.299063 -7.4181957 3.8038046 -7.56688 0.7916471 2.5132287 2.304225 6.5582323 0.81855917 -0.4262659 1.8801923 3.3470953 7.424371 11.223068 -3.9678462 3.052164 2.1452763 -1.6348767 -1.9121578 -9.533078 -4.9403152 -1.3334898 5.264857 7.6793194 -4.659438 -0.7338784 0.41659713 6.384908 -3.079701 6.9704113 -4.2791457 10.595486 -5.7970667 -0.6570573 -7.9244466 2.0899553 -0.35435554 3.7310035 4.7275805	5-formimidoyltetrahydrofolic acid is the 5-formimidoyl derivative of tetrahydrofolic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-formimidoyltetrahydrofolate(2-).
11966166	4.915214 20.04251 3.1455114 -5.8273363 4.4957747 -26.70965 -2.7547812 14.154945 6.3482094 13.684905 15.612663 -13.775588 -0.21494901 8.508526 6.8073554 -7.7518864 9.068714 -2.490372 -33.557503 15.464171 -18.416332 -18.191435 -19.620289 -16.798273 -17.054674 5.2215357 5.665825 19.520332 -7.3013434 -14.789338 -1.0711514 0.67699254 4.6019473 16.767815 19.698566 8.1767645 4.5050716 17.454071 2.0601575 3.1353803 -11.962503 4.1625886 -5.1569433 -7.870935 -18.186777 0.3656061 6.9791102 0.08052042 -2.362032 9.637667 20.256983 -1.8324242 10.888032 11.581755 18.326736 -3.2649508 1.7740772 0.1337707 -7.8129635 -14.028954 5.0613728 -10.544694 11.624669 16.594498 -8.60908 0.4142004 6.5734143 2.4277344 6.165561 3.8618305 2.2403607 9.715745 -23.162186 8.263765 -1.420651 1.6045821 -20.73324 9.150194 6.005465 7.3045435 -8.83244 -10.041186 -1.9724311 9.841919 2.6756015 -4.1845317 9.633753 5.791336 15.045877 -9.212143 -4.9949527 -2.5869484 7.068846 6.4427834 -6.8261847 -0.8017552 15.435491 -4.2457833 4.0881104 1.084274 10.803559 7.279919 -12.407255 -2.9182773 -0.07383412 -2.8491774 -0.1224431 -0.5025463 6.4963565 21.522198 -16.731388 -4.7641273 -12.287511 -3.6718843 13.458766 -4.3112535 -2.931457 3.965953 12.76529 14.116551 15.406022 -1.4967281 -23.10435 -1.0109905 10.729946 -20.567625 29.814085 14.644529 -5.198494 20.228498 11.397308 2.5123305 -19.930737 20.738419 27.322815 0.74908626 6.809359 0.11967188 28.964264 17.948727 -1.1686038 -5.47232 4.0416336 17.319815 27.60917 -24.535545 -7.9107666 25.541096 -23.021852 4.111256 14.624754 -0.15761864 -23.888445 4.780197 -5.116631 5.0312676 20.425856 20.23816 24.346977 -13.217059 -15.760544 1.2202328 -21.091919 -9.8137665 6.8161793 -11.95277 32.159107 12.919503 -17.255077 -3.462905 6.213744 12.157271 13.017328 -5.2355933 0.7048315 -6.6395755 24.823647 10.822267 -1.1568121 -3.0775661 1.8066053 -4.06752 -8.741724 -1.253643 14.995141 1.7727878 -3.6250408 -4.5725646 1.8760915 -3.2874832 17.108501 10.912847 5.8987107 -5.414386 -4.299407 8.243603 5.70314 -4.8354826 -2.5793254 -2.0411563 -8.095714 -9.308351 11.970411 17.44197 1.3081182 3.3150022 4.315902 -3.9325686 12.884475 13.669914 4.9460425 5.1730275 0.11732256 3.8313396 3.6259754 12.417756 -5.793282 7.78038 12.823691 -0.29234648 -3.2447574 -7.532051 -9.705887 9.076402 -15.526398 -8.975988 -5.8280506 4.212976 1.9594178 -1.3941314 -0.06511225 13.341426 -8.22762 -5.08957 -0.9707506 2.2233198 15.593987 -4.9220085 -5.7404695 -6.4882426 5.9208612 1.7537479 -2.243905 -5.1227393 10.783093 -3.3729818 0.76117426 -8.64294 -4.7795153 -2.3699198 14.721313 8.172157 4.7256002 1.0147963 -3.038714 8.259823 4.3359857 -20.161886 -4.1786823 -2.2812803 -4.290202 -10.750606 -4.957864 -2.4861076 4.611414 -3.0558627 10.433653 4.2745547 8.496969 -7.405771 -0.2778772 6.181046 14.004028 -1.0184026 21.850386 5.102847 -3.9897594 -12.455824 -1.3491061 2.8711321 -0.1567222 -4.2894063 -7.0447283 0.36507288 10.809532 -11.469831 -0.2138701 -5.648838 8.81631 -5.27304 16.048874 -5.9705997 14.901847 -6.189792 0.90355265 -18.199333 -2.5790894 8.38284 8.67307 7.3722315	Mesaconyl-CoA is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has a role as a human metabolite. It derives from a mesaconic acid. It is a conjugate acid of a mesaconyl-CoA(5-).
70680276	4.9319677 21.160212 3.3363667 -6.1700635 4.857527 -26.124264 -1.8638905 15.592412 6.289354 13.204867 13.6178465 -14.222522 -0.97165215 7.88317 5.4613404 -8.89615 9.458985 -1.5608535 -33.58004 15.868626 -19.256895 -18.897469 -19.88106 -16.396889 -16.34172 6.4592 5.3951983 17.43738 -7.7143884 -15.675655 -1.6466961 -0.1719652 5.0271235 17.520859 18.353336 8.392262 4.2278485 18.732428 1.5177864 5.3786 -13.345687 3.6039279 -4.5541687 -7.5351033 -20.348736 0.8709925 7.260401 1.035909 -3.4556959 10.113154 20.306705 -0.66531086 11.650159 12.372566 18.777998 -3.4069326 2.5910542 -0.99274987 -7.7256002 -13.139593 4.9274635 -11.881217 12.126337 16.077663 -8.267396 -0.3463137 6.8241177 2.34543 6.1593003 4.6950536 2.0390105 10.226304 -22.2107 8.592929 -0.9658606 1.0392479 -19.47319 7.871037 5.549682 7.3011527 -8.670754 -11.592914 -1.6757503 9.391282 2.697233 -3.511563 10.871551 7.8838663 15.001062 -10.04933 -4.988183 -1.348516 7.0090957 6.4629345 -6.3323517 -0.28601354 15.454571 -4.03313 3.9765334 1.119797 9.848445 7.959259 -12.965707 -3.4274056 -0.65566826 -3.4789927 -0.1185325 -0.83686334 6.6593165 22.088898 -17.210735 -4.911038 -12.442955 -2.3739214 13.090245 -3.284323 -1.6177831 2.8120692 12.057073 13.706944 15.321794 -1.4264073 -25.53554 -1.2871504 10.39898 -20.174004 29.437094 15.218827 -4.4076185 20.353996 12.897188 2.254867 -18.959177 19.591137 27.592117 0.68484485 7.2062216 0.515534 29.895765 17.176176 -1.3350775 -5.6206603 4.3955774 18.163845 28.505941 -24.015478 -7.754799 26.112883 -23.5567 5.0929217 16.294352 -0.20165578 -25.105331 3.654366 -6.665533 5.9972363 22.345472 21.072506 25.025366 -12.773117 -17.141 1.3041425 -22.33426 -9.880898 7.4689794 -13.365005 32.89113 11.921875 -17.05852 -2.5103152 6.477009 10.860634 13.753934 -6.0491767 1.5824007 -6.390894 25.627327 11.1559515 -1.9098358 -4.0986013 2.989822 -4.284908 -8.273041 -0.32505864 16.222143 2.2621536 -3.2783897 -3.970765 2.090618 -1.9145031 17.6995 11.710922 5.3521323 -5.927905 -6.0087085 8.064445 4.6382513 -2.9740663 -2.6575618 -3.1941028 -10.148212 -10.460421 12.607525 17.85004 1.2611245 3.0140913 3.7174993 -2.4961622 13.136437 14.846916 5.8729277 5.69718 0.025665246 3.6209402 3.9776824 11.606452 -7.930051 7.538467 14.135177 -0.83900714 -3.446232 -7.1647964 -9.757749 10.007218 -17.257006 -9.846003 -5.340053 4.4206204 0.79854745 -2.071908 0.12413551 12.7287855 -8.992285 -5.9595103 -0.92657244 3.0765977 18.019375 -4.13553 -4.2435913 -5.852992 6.521758 0.962797 -2.6941357 -4.815683 11.499859 -5.3883476 1.2340411 -8.549506 -4.536493 -1.870558 16.028734 8.35596 3.9593527 0.9362856 -3.2047546 8.561786 5.816529 -20.8585 -4.674487 -3.3353925 -3.4055529 -11.685386 -4.6302214 -2.250309 5.0578194 -3.6133747 9.716382 3.042788 8.753055 -8.242922 -0.8169068 7.677862 14.921686 -0.92699444 22.96259 5.424562 -4.338169 -13.700802 -2.3644273 2.248731 0.64916855 -5.481357 -6.321196 -0.3818081 12.093244 -11.526883 -0.08204555 -5.891675 9.945053 -6.0390997 16.72805 -6.00135 15.926827 -6.2482376 1.7169962 -17.994682 -2.085122 7.8453097 9.208738 7.8541317	2-oxoglutaryl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. It derives from a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutaryl-CoA(5-).
643798	-0.41508108 1.1096276 -0.72896594 -1.0976107 -2.5232306 -4.256504 -0.750939 0.52672553 -1.030509 2.0519168 1.9308536 -2.2025626 1.1973985 -1.0257634 0.6105972 -1.1007713 1.3156009 -0.8607424 -3.5423546 1.3889372 -0.37984955 -2.7209122 -0.73175466 -4.252631 -1.6942084 -0.1419209 2.0406709 4.3416023 -1.481938 -2.8676445 -1.4614533 -0.8181175 1.0089393 2.8551102 2.125731 2.5689602 0.058996104 2.0414228 1.6587027 2.6047227 -0.80497676 1.9606594 -0.032651793 -0.9096151 -1.9223756 0.6703549 -0.43175292 0.13763466 -0.7221126 1.2072862 2.4933605 -0.1392676 0.2537164 2.2246208 1.4891126 0.91618544 -0.57475996 0.6259992 0.5292561 -1.8013781 0.8010814 -1.3828694 0.6106334 2.7383757 -3.203556 1.9699459 1.6494113 0.6521754 1.724037 -0.26117572 2.6106005 2.7109945 -3.9386187 -0.39401102 -1.5745376 -1.727111 -3.832394 1.1330949 1.1309197 1.7434363 -2.066108 -1.9848002 -1.037371 2.3528721 1.722974 -2.4401956 -2.5895882 0.13968366 1.0818064 0.41464722 -0.39469868 -0.022507817 1.0648934 2.8481586 -0.92252254 -0.16518432 1.436099 -2.1133862 -1.6343783 -1.1331967 2.0979326 -1.3797451 -2.200399 -1.9269589 -0.97819126 0.4604839 -2.135571 -0.08177249 0.017956391 1.626909 0.37682033 -0.24645548 -2.8215153 -1.8001543 0.19529836 -1.3434356 0.2995628 3.5848758 0.9564754 2.9209833 0.48926824 -0.0077561177 0.8860676 -1.094507 0.12775183 -1.8912549 3.6289546 2.6052036 -1.7755191 1.0518965 0.94336474 0.5347084 -4.1011558 2.4298606 2.7283752 0.44246304 -0.49516556 0.023434341 5.9252734 1.7890182 -0.62173194 0.20571862 -0.97144383 2.437229 3.1853406 -6.0296535 -2.227568 1.5767174 -0.6245511 0.5344975 -1.1717749 -0.7960347 -2.5751774 1.3052242 2.2233322 0.0077452064 2.844287 1.6435235 3.56298 -1.448469 -4.5728 1.050224 0.6834087 -1.9657172 -0.286753 -1.581715 4.2987328 3.5827415 -3.301424 -0.050740615 0.22055136 2.8391786 1.314092 1.473224 -1.0474846 -0.4120928 4.045584 3.1464286 -1.3618265 -1.9680195 1.3417053 -1.8225617 -4.3657966 0.51397765 1.1169603 0.7818333 -3.5538878 0.010832757 0.21250805 -0.039262503 2.9120615 2.3681748 2.4679615 -0.7087845 0.09585301 0.9921197 4.2056 0.108032376 1.0612704 0.094532385 -2.0377288 0.80829734 0.12980215 2.8057287 -1.3011957 -1.2501403 2.6585996 -0.5917578 2.015982 1.0642384 0.051343277 0.8882325 1.0395385 -1.6017963 3.7971447 -0.1788952 -1.5194147 -1.8877933 2.5168536 0.44870037 -0.28259292 2.7916753 -3.290844 2.0832403 -2.8558161 1.7204041 -1.1439035 3.2012682 -0.905805 1.7952158 0.6907262 1.9452376 -2.2769067 -0.9643698 0.35158706 0.12186164 0.10394015 -1.4146065 -3.7831516 -1.6687344 -0.31299692 1.487752 -0.6251014 -0.033637002 -0.1439881 -1.7163777 -0.52066445 -0.030810975 -2.4621472 -0.5858688 2.618869 0.38288993 -1.1799805 1.0738118 -0.37045616 -0.58364505 1.756628 -0.65867984 0.129277 -0.86938 -0.39699832 -3.4125876 -0.7177957 -1.2156541 -1.2311089 1.2691984 2.4497697 0.23950908 1.160854 -1.8211775 -1.2777222 0.051758543 2.0516262 2.7770574 0.42739704 0.80109644 -1.6265229 -0.032620043 -0.8682195 -0.11295277 -3.4970732 2.563929 1.2087015 -0.8945359 -0.16299528 -0.8800125 0.41974968 0.43343323 0.89092624 1.0208766 4.0952754 -1.2770073 0.97013277 -0.9320693 -1.0907984 -2.7258146 0.7493292 0.09884009 3.3639822 1.8535244	Citraconic acid is a dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has a role as a human metabolite. It derives from a maleic acid. It is a conjugate acid of a citraconate(2-).
6857401	0.98965347 1.2674716 0.7062026 -2.4251294 -2.8308375 -3.6312292 -0.6649826 1.0114053 -1.8733842 1.4946417 2.0958722 -3.2128947 0.7991375 -1.7400596 -1.3302226 -1.906837 -0.77919436 -0.7146407 -2.2563765 1.1151922 -3.0463378 -2.8653026 -0.7911754 -2.9305685 -1.7039196 0.18994871 1.5013775 2.991625 -1.922307 -2.6063337 -0.7847073 -3.3276663 -1.0355897 2.2741134 2.2787373 1.5147823 -0.80858463 1.6123986 0.10944833 3.9853172 -1.3210944 -0.052515656 0.06777095 -0.7064175 -2.2550004 -0.06290965 0.17991407 0.4613527 -0.89819825 1.7967025 3.5747766 0.1566142 0.8435045 2.2405198 1.4815927 0.09639513 0.883002 -0.63736224 -0.8299455 -0.572185 -0.2900092 -2.3630354 0.71406 2.7123454 -1.1854556 1.7929786 2.4014025 0.8459105 0.8984757 0.5031982 0.4202745 2.4443424 -3.559782 -1.3492697 -1.6985304 -1.4329652 -2.3945544 0.26430744 0.023939215 1.6479269 -1.7808797 -1.0756702 -1.1401498 1.8477792 1.7700013 -2.1376362 -0.5068757 0.86017895 2.0436847 0.43675718 0.037232272 0.77307516 -0.7630158 1.5993863 -0.97043425 2.1639674 1.0778685 0.33619475 -1.6050386 -0.6127757 1.2717303 -1.0016258 -1.6035154 -1.2027624 -1.3319943 -0.86175835 -1.4841471 -0.73439 -1.0608898 1.9927723 -0.351484 -2.0069501 -2.6907012 0.20153324 1.1221439 0.3894184 1.3881112 1.906993 1.3838009 1.7043271 1.4165504 -0.8400264 -1.1871836 -0.48832518 0.30748254 -1.9565685 3.6842136 3.0375555 0.49279517 0.10008606 3.8819125 -0.40227014 -3.601204 2.4314651 1.8042995 0.39234695 0.45416975 0.4710076 4.3651 0.25067452 -0.8729842 -0.37696594 -1.916116 1.8222322 2.8306446 -4.28285 -0.31653705 1.1922296 0.31862342 0.53562546 -1.1678231 -0.17463258 -3.37304 -0.06315395 1.3732985 -0.8150977 2.44731 1.1618139 1.8858374 -0.7213584 -3.5265148 0.881 -0.37979987 -2.717016 0.026778596 -2.632023 3.225895 2.426902 -3.081888 0.1376848 -0.5175662 3.192942 0.3769753 1.371517 -1.0642276 -1.131233 2.8183327 4.013182 -1.2931063 -4.5489907 2.0319135 0.074713394 -2.3647957 0.9776395 1.0620545 -0.48440367 -2.734451 1.4900002 0.94121146 2.2158577 1.8663082 3.677225 0.7610669 -0.6222782 -0.96585476 -0.39252234 2.71191 1.1557871 0.110804856 -0.13895294 -2.1408253 -0.60769486 1.260153 3.181729 -1.0934637 -0.7421386 2.2365265 0.6349031 1.9471636 2.194775 0.14768885 -1.0015062 0.30336803 -0.34188288 1.7680373 0.549915 -1.9504224 -1.4699852 1.3489481 0.5554843 -0.15485099 1.16044 -2.4868364 1.4950261 -4.3892355 0.7573549 -0.57926196 1.3721294 -2.4190295 1.460218 0.96002245 1.7090901 -1.8118323 -1.4211231 2.4014626 0.1668657 1.8377568 -1.3356386 -0.79710555 -0.3959669 0.2456815 1.0292585 0.7259183 -0.5115505 0.806598 -1.473672 -0.33885556 0.60481197 -2.120011 -0.5263456 2.2611828 0.94109285 -0.83590865 0.4640566 -0.8148252 -0.11485124 1.1020011 -0.29068726 0.6654721 -0.2124775 1.1146138 -1.6536704 -0.6304598 -1.1736195 0.37127924 1.5784534 0.37785953 0.654351 2.0297503 -1.1300641 0.30847648 -1.38712 1.429529 1.8803089 1.3700637 -0.8896603 0.9318786 -0.034209043 -0.4248736 -0.82074076 -2.3246293 1.1395862 -0.20357749 0.45924062 1.823665 0.22864603 0.377362 -0.11564165 0.84722936 0.26309305 4.5759892 0.82415384 1.4687964 -2.739547 -1.0332631 -3.1906328 -0.6025161 -0.08402337 1.2877874 1.5419636	(S)-3-methyl-2-oxovalerate is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (S)-3-methyl-2-oxovaleric acid.
91857209	-6.429013 55.383522 16.343952 -8.830064 -6.539009 -99.515945 0.79672116 -0.9200902 50.591427 16.909483 0.07811101 -24.063854 -50.68142 34.082798 17.034101 -4.2874346 26.967396 -30.326506 -123.92964 61.50318 -35.074543 -74.10358 -56.350624 -28.203337 -46.36317 20.441273 10.247154 36.42629 5.549556 -28.450802 16.381098 -17.265532 9.365782 47.848896 87.8656 2.0034657 -24.458765 54.33813 -1.9720399 -0.32012966 -60.008373 19.507574 -5.882737 -2.002888 -21.2388 -4.127261 -7.3145404 34.673992 -16.869171 98.28389 37.217712 -14.6903715 42.20365 5.493512 62.450947 9.544983 -12.228147 52.718697 -19.87591 -14.655458 19.378952 -42.979244 10.901335 48.326706 -29.304018 -8.596449 30.508049 20.724531 -0.31814384 -30.663143 -0.10344388 29.157719 -47.087303 18.384214 1.6090531 -25.253597 -73.40028 62.698536 0.6648171 23.03263 -49.205997 -37.266026 -17.024487 17.792625 29.501665 -19.92272 44.45728 18.164219 51.09793 -17.848316 -2.7938607 -13.020705 -8.324031 10.769947 -10.587124 -10.453993 34.63304 7.893902 -1.6741912 -14.560908 52.718857 -5.981491 -64.32719 -9.747643 46.940567 17.905897 -8.23582 13.827649 4.3644795 24.869709 -33.912064 20.511309 15.75488 -9.123861 79.670265 -43.802944 -29.626266 24.963928 53.425884 35.390522 39.799896 21.009151 -70.37372 -17.479408 29.400555 -93.43423 74.93225 50.85393 -63.57124 36.02364 2.3023796 17.47098 -62.66449 73.51344 112.138756 15.364806 23.970455 -11.818582 80.88178 60.293686 -37.804176 -3.7971597 18.546919 25.183561 103.604965 -47.75753 -37.194805 81.15255 -56.914543 10.634053 39.58275 25.94361 -45.833145 16.051615 0.55076206 37.32726 97.16229 56.19825 86.93753 -25.305237 -82.81576 -1.1611335 -41.85107 -3.314551 24.800873 -14.401889 139.47209 27.501833 -47.389843 0.79776204 36.258526 49.719566 40.196945 -20.952187 -18.263927 8.600521 72.82524 63.574833 -22.173504 -11.354635 -52.660545 1.143218 -55.933357 4.2922153 15.788057 -9.716496 21.338606 -34.027752 26.835897 0.1505337 35.808254 34.50827 13.345751 28.341742 4.356153 38.19027 20.97529 9.376569 12.117417 5.653258 2.022901 0.31182438 33.97067 66.88394 34.80901 -5.6453185 -8.969105 -3.221619 -0.6811299 39.33454 18.492165 -11.314482 -39.32708 -18.705286 -18.817402 38.46935 -10.607996 2.2374513 30.450794 -26.024374 -8.134253 -11.094833 -1.7905369 54.678154 -36.244865 -50.53071 -47.778748 20.929918 14.461738 25.65507 5.2613688 19.041857 12.348996 6.370205 -1.1895405 0.27476403 56.78793 4.2076836 -68.148415 -37.95979 -14.060618 -11.69598 -7.24684 -7.0151253 51.713226 4.3567657 -0.80053514 -32.032887 -13.379125 -9.653181 26.042528 16.115398 -28.626045 33.773365 33.07567 37.544544 5.736328 -76.88791 -26.02562 23.52356 -35.82963 -29.25311 17.624296 -3.3652768 17.729933 -24.037003 38.698166 18.074862 46.21279 -15.959919 5.040741 8.66592 -6.603382 -2.1257489 80.7558 77.078804 -7.7120485 -37.698456 26.910957 28.968548 6.8186426 -16.66969 9.35021 3.5928917 51.930847 -43.16968 -38.227608 -14.8706455 57.44401 12.488038 23.929327 -39.803806 93.06717 -17.51053 14.554715 -78.272484 -15.1431055 -26.02184 43.11725 24.054575	Beta-D-Glc-(1->3)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo is an oligosaccharide derivative that is a dodecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 26 lipopolysaccharide (LPS) core region.
6433334	-3.3966382 5.104923 -3.7882922 -4.632534 0.47573858 -8.906054 -6.588482 4.8520265 -8.209599 5.3955784 6.666807 -8.341068 2.3276923 5.434123 5.016357 -1.4922578 2.4101381 -0.44231713 -13.148898 5.618368 -7.203609 -3.2584836 -0.42423406 -11.206813 -1.8055736 1.4928964 -0.35567397 10.681944 -1.479499 -8.816313 -0.91171634 -0.91707665 1.1924658 6.4834275 5.1162825 5.605722 1.6302931 6.254407 0.44015557 1.5587772 -3.4995465 0.84414357 0.66394854 -4.7316694 -5.1376824 -0.8454069 5.6998734 -3.9760864 -1.1507815 4.06718 7.201252 -0.79642946 3.2948053 3.9059668 -0.6966433 -1.6723096 -1.7387651 -2.2570705 -3.6224537 -2.2943194 -3.7060614 0.49143603 2.7334485 5.319871 -3.8591757 3.4014013 0.05154258 -2.0498035 0.1085652 0.8525663 1.3493022 4.791136 -5.465699 1.8008907 -4.3889747 -1.0542599 -5.3921123 5.7829485 8.466388 7.266941 -1.1264296 -3.328608 0.37769046 2.3447804 -0.10711056 -3.3953152 0.28041375 -0.72344327 7.6919947 -1.161021 -1.2412438 -5.8726683 0.16663761 1.4459676 -0.48951286 1.619084 -2.6472113 -2.6116452 -4.283593 -0.10289122 -0.6942378 -3.5862963 -5.258852 -4.4633574 1.5627527 3.3021872 -1.753392 -2.8562787 0.38113606 3.3859563 -4.9488106 -5.046497 -9.543819 -6.6674175 6.6307125 -4.5497456 2.2194648 7.7509794 1.8173237 7.5916643 3.7880573 -1.1226528 -4.3933587 -1.4513562 7.4948535 -9.246689 8.234253 8.967522 -2.1833742 2.4064724 7.260783 -2.28471 -12.326294 3.9972596 7.2337093 3.1121557 -1.7496932 -6.8938055 7.1268272 3.170781 -3.7109544 1.0822476 0.49919835 5.095167 10.074509 -10.825415 -1.9569007 3.8873165 -7.7683306 2.032463 6.143659 -7.1370373 -12.922827 3.6544523 0.4921397 -2.9932728 4.054711 0.5247742 4.5031695 -7.7120624 -2.9892192 0.14546683 -4.539515 -3.3331573 3.467532 -3.8513238 11.920887 7.8254237 -2.2522233 -0.6456889 0.34658402 1.7487891 6.614579 1.1849426 3.7908053 -5.5199356 7.1083612 0.7246374 -9.832733 -2.8554082 8.727206 -2.9574647 -7.3396306 -0.91743803 6.690678 0.92586946 -8.851296 3.5568516 -3.0272267 0.6121277 10.862827 0.7887389 0.47186285 -1.9869359 -3.4334064 -0.97969836 5.8330235 -0.6569762 0.43510622 0.4500239 1.8761857 -7.1124473 3.6423671 2.7038982 1.4061624 -1.0717138 1.9096049 -2.5508804 5.9673147 2.1417394 -2.6762352 8.7924 5.202471 1.2137659 8.51318 1.9384118 -3.6629193 2.158372 0.8836178 -2.5019214 2.0652714 -6.1199427 -8.251386 0.62156236 -9.31101 2.1124485 3.5070508 0.08047281 0.9607309 -0.98407453 2.975353 9.058733 -0.28209868 -2.2829006 -1.0684012 0.4802156 -2.425679 -1.3444464 -1.9715664 -1.186783 -0.36497867 -4.3508353 -2.8030143 0.570545 -0.4358079 -1.7787111 2.0602622 0.5512982 -7.162249 2.7508678 5.4466243 4.915092 4.1472297 1.856883 -4.4711995 -1.1317532 6.960091 -7.421049 0.9313746 -5.7471533 -0.23659864 -2.2957938 -4.52977 0.92239386 -6.132652 2.1729522 2.3907902 0.18800661 3.1884873 2.9536533 0.0035125464 -3.145721 3.2277884 10.248574 11.506712 -3.3445246 0.3236463 3.6870642 -1.4229856 -3.4764183 -11.181263 -4.9855824 -4.2935534 5.034841 1.7914577 -1.936788 5.5557823 -3.0110004 4.2257643 0.614606 4.073985 0.45298803 6.1823893 -5.112854 0.62241876 -7.618997 2.7100887 3.6738758 5.6111393 3.7205472	Dexbrompheniramine maleate is the maleic acid salt of the (pharmacologically active) (S)-(+)-enantiomer of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It contains a dexbrompheniramine.
44593449	-1.5676168 4.4452243 -3.38482 -5.000258 -3.9604926 -9.585455 -5.794832 1.2466117 -2.4087224 5.6732717 9.9055195 -9.507292 3.4296477 15.2323675 7.695228 -0.84854215 8.468216 -0.25400355 -15.322232 4.361435 -3.3797565 -8.809661 -2.714088 -9.551707 -2.047463 -1.0044079 2.4430966 16.60054 -2.6698363 -1.9052365 0.38841113 -2.3783019 4.218297 4.543435 4.39581 3.9201689 1.2069772 3.4058645 0.30946535 -3.1010716 0.7709023 1.2633007 0.7589925 -9.018754 1.2728164 -5.986339 7.251389 -5.5064063 2.5586562 8.993922 8.4514885 -1.8354247 5.8296533 6.967404 1.8357095 3.9527392 -7.030552 -3.1108708 -3.3285322 -3.2702641 -2.610222 -4.028196 -3.2705567 7.8647895 -2.3776853 -1.0542562 3.922284 1.8090761 1.6193588 4.5226836 5.359296 2.1352556 -4.7533 1.1481268 -1.3109828 -4.4493012 -11.360292 12.049475 9.908389 6.3623767 -3.0428338 -3.8942664 -0.98062134 1.827292 3.4959886 -3.699869 -0.17756787 -6.2280645 12.478892 -3.2643988 -1.4410657 -4.104164 1.6083051 1.1670389 0.37888724 3.107288 3.1956625 1.5321717 -4.152871 -1.6464267 4.2351832 -10.3965435 -11.974464 -4.763225 3.6971025 3.5104082 -3.0798666 -4.4398994 3.7559779 0.17369676 -4.7728243 -3.9249842 -7.074612 -1.8002967 6.5472913 -7.05705 0.8381034 -0.58786255 5.2915792 10.562917 6.076703 1.6307943 -1.8996644 -1.0329543 9.282725 -12.431921 8.68176 8.045589 -6.1375237 5.058464 5.464775 1.3558267 -14.266115 2.438803 15.163726 5.075392 -2.1914787 -0.08263439 10.951688 10.203538 -7.538609 -2.9796574 -2.7357326 9.054181 11.218402 -15.479996 -1.6779763 0.040707536 -11.636614 3.229568 4.485334 -3.522508 -21.036173 6.8286057 0.13884273 0.96110886 8.182366 5.676652 3.425798 -9.903038 -8.590093 3.8914366 -0.76503193 -9.0484295 5.5828757 -2.9859571 11.4953 8.780829 -4.8201838 -4.7011337 -1.8278879 6.7714753 5.430472 -0.7330403 -1.3600395 -3.6695468 8.659056 6.359947 -5.3311987 1.1849186 6.235417 -1.7326552 -12.023152 -4.5234046 7.519526 -2.7701225 -9.776833 2.86497 2.1530602 3.5035832 4.358821 4.472495 3.1022706 -1.9723073 -6.1071925 0.81295 7.443105 -3.5417051 0.81692946 0.9942086 2.7497995 -8.976353 4.826016 5.241618 -0.7268332 -1.5107768 -0.55182856 -4.3689036 6.866608 1.9164486 -1.8947366 7.321072 0.2836622 -5.261316 4.495937 1.9243516 0.2804547 2.2815025 2.6242895 -2.7822177 3.3431432 -4.143853 -6.618266 2.350518 -10.781366 -0.3921442 3.8358128 -0.9045777 -0.6444811 -1.5472056 5.707647 8.61335 2.9860363 -5.817156 -0.2538442 0.7424954 -1.9379963 -1.1735163 -1.950505 -7.102162 0.2430518 -4.2925854 -4.459254 -3.4573374 1.3905785 -0.7451503 1.200815 -0.97085464 -3.1633801 1.7013546 2.0617783 9.1073065 2.3434322 3.3464677 -3.0629478 -1.9999006 5.2692003 -8.541121 0.28981745 -3.9123762 -2.0875347 -9.090697 -6.2622232 1.5765936 -9.406413 3.7858667 2.3746068 2.6758132 3.1735706 3.7483385 0.44600022 -4.3515 0.9346488 12.514669 8.810096 -3.3222637 3.8168688 7.3783283 3.217368 -2.019131 -17.674921 -2.9832182 -9.278397 7.3101096 8.284601 -7.4879622 1.4842315 -0.67759895 12.485918 3.0798345 3.9193847 2.1794589 10.387745 -1.5019432 -0.33968958 -8.316678 3.7724564 -2.6873236 3.3443527 6.5971146	Leachianone A is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
53356765	5.1132684 14.540584 -8.970471 -10.995808 -8.302775 -1.8837037 -14.593305 5.896944 -4.275227 9.238911 12.305221 -18.06501 5.788676 31.324234 7.466475 -10.59703 18.433073 -1.9096344 -19.507023 5.793594 -5.196956 -8.897983 -1.8538135 -12.558449 -10.13266 3.7918208 -1.8159885 16.147211 -8.419852 -6.3212156 -5.5252166 4.2946157 5.424944 13.752097 6.26574 7.674256 0.83239377 13.135371 -0.14194894 0.34513035 -0.5196077 -4.2088876 0.123407036 -15.880156 -3.610546 -4.885498 7.2389235 -10.156029 -0.3380393 6.974118 8.720388 -4.021101 9.273013 15.216619 5.5822773 12.505562 -3.37607 -2.6195843 -4.31925 0.77269906 6.7358603 -8.681843 -8.634853 14.43979 -3.9491568 -4.6342554 1.0325096 9.164339 1.6461741 -0.42045158 8.389698 2.9029055 -16.262468 -3.614162 -2.790386 -1.2662485 -7.9686003 14.38706 18.951237 13.635164 3.326277 -8.868941 3.8181806 7.9675136 2.1858644 -0.41348183 -2.995081 1.7832336 10.880336 -11.300804 -11.926684 -1.5002458 5.375414 -3.5870738 -0.905091 6.079856 3.8232658 2.3480182 -5.992073 6.4914594 5.0673547 -23.311674 -15.5431595 -7.1830993 -2.0554302 5.089381 5.356548 -7.168062 4.6614194 3.1671782 -6.1635847 3.7676046 -13.981921 -9.128921 4.1684875 -6.4103165 1.8355367 -5.2592807 4.481028 16.202911 12.93163 -5.0522327 -8.761057 -5.0414314 9.27982 -14.196448 13.593725 1.2442352 -7.411486 7.68825 6.321183 -11.847496 -15.277469 -6.005936 21.59111 7.6255527 2.0349522 1.1346095 19.60829 11.578319 -12.74001 -4.424389 -7.0756845 9.880047 8.311568 -17.836473 -7.785975 3.6540446 -17.343788 6.06951 2.922437 -6.3436537 -32.75453 5.031235 -4.741838 -0.61971277 7.041593 14.419558 9.457915 -14.799658 -3.196239 7.1359444 -3.9628725 -9.366652 6.7082534 -0.8406377 9.259253 8.705794 4.368803 1.2004591 -2.9201362 0.9421301 6.487831 -4.972568 3.9880946 -5.279782 13.148841 3.5697203 0.09559355 7.405987 8.632015 -3.8401878 -10.317868 -8.35425 15.885159 -6.537114 -23.484123 10.039855 6.168234 4.042691 23.251778 8.18013 -2.2343245 -7.3612494 -2.956297 0.5863824 6.624032 -9.030624 5.596191 -3.79623 -3.0011282 -6.7158747 6.583825 6.1504602 -10.252123 -2.8158305 -2.1213174 -8.076194 13.059166 4.895328 -1.8796946 21.642372 8.995258 -1.0410644 16.14463 -1.3750498 1.5100187 3.0913718 3.975083 1.7480304 3.6906824 -11.986284 -12.913099 3.4378345 -18.802624 -1.1058125 12.735177 -11.317513 5.826456 -9.196963 3.5143325 11.103287 6.8252735 -21.405008 4.861987 3.3214402 9.663319 0.4849236 5.192232 -4.2090597 6.4487376 -4.8030906 -6.8416 -2.2570612 -3.9413877 -6.0828547 4.408475 3.400338 -2.227549 0.49558935 7.067833 8.810968 2.4908423 4.1460667 -2.9081845 2.4194 16.020943 -6.2626667 0.9057783 -17.064018 -0.44166905 -10.052615 -11.833079 6.4806085 -12.916238 9.52463 4.0509086 -2.351937 -1.8878273 1.7606392 -5.720823 5.8953924 12.619384 15.189505 7.5262327 -7.125547 5.17452 14.061468 0.34656197 -10.221333 -19.444551 -5.273808 -8.401646 4.6775193 5.551986 -5.053259 -0.46506864 -3.7122328 12.447342 -5.936289 4.902864 0.507229 16.23005 -3.458994 1.1864349 -9.583867 6.406431 7.795167 3.6035798 7.3302894	Heme d trans-diol is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).
483522	-3.3491166 5.2326946 -2.6806245 -1.7941744 0.93953335 -5.2431707 -8.3705 2.6055584 -1.9112109 1.7082082 5.7535906 -6.739472 -0.031246707 11.057156 4.094924 -2.0662196 3.433652 1.8782821 -10.553373 4.4959345 -4.096391 0.3109764 0.022704601 -4.6117063 -0.5535572 -1.8313029 -1.6038344 6.6507564 -1.9065567 -3.6356862 0.013709426 -0.7571364 3.8679605 2.7211764 0.30695838 2.7890763 2.4131916 1.3462129 0.75817204 -1.172821 -1.024738 3.8679013 0.26478627 -3.6436555 -1.3824444 -2.8330083 7.6423426 -3.902523 0.6044742 0.74645317 5.627192 -1.2010531 2.185493 3.255021 -3.138427 -1.3962953 -3.09405 -6.114125 -6.002344 -1.960078 -1.8233373 0.95123243 -1.5410665 1.7238593 -1.9551017 0.038225055 -1.44659 1.2720667 -0.7506519 2.9452395 -0.8590857 1.1693385 -0.84272087 0.4602334 -1.761872 -0.74241865 -4.266938 6.5369716 6.1137285 7.3819275 1.6245948 -3.9815557 1.6713634 0.66105086 -2.490667 0.016775161 0.9092883 -2.4620967 6.8543825 -3.5027788 -2.500891 -6.0201707 0.6863595 0.13814527 1.3859427 2.3957632 0.13553604 0.15533595 -4.5442176 -0.05847223 -3.838914 -3.6736426 -4.57191 -1.3511856 3.9659877 0.8412603 2.266705 -5.323242 0.68606263 2.1578724 -1.87752 -3.4232922 -4.105969 -2.9253824 7.4652586 -3.3644166 3.7491677 1.2776837 2.722573 4.181197 2.2363982 -1.5797024 -6.417183 -0.6357488 7.323447 -5.5979652 5.9141884 4.764702 0.17768314 1.7403162 4.2746534 1.5024279 -7.5153465 1.9968674 7.8221116 3.5136714 -1.3504553 -4.493834 0.56137997 7.1741257 -2.1646497 -1.259715 -0.46812996 4.399898 8.84468 -4.1972528 -1.4967763 1.9091444 -5.6356297 0.8873094 8.797009 -2.9956472 -12.25458 1.4376099 -2.3882725 0.23382889 3.204071 0.34300375 1.2362142 -7.3324943 -1.5665737 -0.38156953 -5.412516 -2.3400772 5.6453166 -5.3793464 9.640729 3.6345923 -2.8602211 -3.0314214 -0.5818838 -2.2647598 7.1164546 -2.014504 4.033279 -3.1638393 2.4599776 -0.541802 -3.7288015 1.2148149 6.9265175 -1.1393863 -3.2384717 -2.161513 4.658127 -2.3652804 -5.8845124 3.744632 -1.8702009 -0.13812591 7.5017323 -3.0390918 -0.33246583 -2.831398 -4.56072 -1.6345913 0.5867164 -2.7328916 -1.1791868 -1.219768 3.9350164 -7.0469637 0.8143012 2.0564444 1.0894674 3.5268822 0.359201 -2.7335153 7.504502 3.0868363 -0.5997472 6.6044755 1.8005961 4.6034355 4.3926463 2.511483 -1.2592095 4.883532 -2.0883443 -2.6202927 2.827936 -11.003052 -5.322249 -4.086117 -6.460029 -0.39598554 7.331613 -4.047282 1.0761477 -4.6634574 1.0759144 8.479482 1.2083073 -2.1675923 -2.4671035 0.37321296 -2.375719 0.7190583 1.9336189 -0.7485973 0.5633657 -7.064291 -4.060895 -0.6220702 0.693283 -1.2272127 4.337195 1.1023256 -3.5387216 2.002452 2.547846 4.3147984 5.869006 -1.6212202 -4.8903284 0.38191852 1.9592261 -5.104107 0.6116087 -6.2677965 -1.4629364 -3.498648 -6.4518437 5.065323 -6.030181 -0.42612952 -4.17609 0.7215749 -0.12662196 4.6365337 3.9126155 -2.3898568 0.96227497 7.666195 10.455883 -3.7172077 4.347904 3.7925348 0.15109926 -1.6256425 -6.4927773 -7.3048153 -6.2751946 6.315251 3.4794097 -3.0313447 4.2205415 -1.0985572 3.3821971 -1.2172976 0.944769 1.7118148 7.1061416 -4.040142 2.1504297 -2.4835055 0.10035285 1.3740007 0.82005954 3.845085	1-methoxycanthinone is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.
25113626	-1.1455362 6.0204315 -4.173215 0.9874927 2.3615184 -6.7816167 -10.4463625 1.605749 -2.2875652 4.649482 1.7274413 -4.3711085 -0.58541065 9.247329 2.9447367 0.7622734 2.9836626 0.6295782 -7.76726 5.7952743 -7.7489815 -3.4408393 -1.9571114 -5.38179 -2.1006591 2.593442 0.17626593 4.3599772 0.6511267 -2.0051818 -0.2684658 -0.25506884 4.4519606 5.846609 0.47927678 0.9189446 5.692666 1.8014506 -2.7354558 -3.049775 -3.5378225 2.5389245 4.04437 -3.4764073 -0.9197573 -5.4102135 5.493169 -4.2726555 0.35374406 2.8552516 5.4624877 -1.3834224 6.00344 0.92316145 -1.8664547 1.5272238 -1.4827328 -3.6385615 -4.457414 -1.0180491 1.7965492 -0.3704988 -1.8774767 3.2419996 -0.81723696 -1.1107235 0.260351 3.372002 0.043478195 0.40530747 -1.2073882 5.3968964 -1.8038744 -2.2825673 -0.7990926 -3.0877585 -2.9915268 6.623009 8.281525 4.6617184 4.629892 -2.9772553 2.0376103 0.8585582 0.21361029 -4.0545945 3.291735 -2.6408315 9.476162 -2.3569386 -3.627112 -7.4338484 0.2105943 -0.012320921 -1.2860996 2.497706 0.09794484 -0.16925563 -5.988408 -0.6907352 -0.725867 -6.232855 -6.1864643 -2.430555 6.4120097 2.574114 0.7976117 -2.8322475 -1.0902356 2.5012085 -3.0855184 -3.3138676 -0.73491997 -2.8038487 6.4904003 -6.612127 2.337872 1.7149949 3.1510732 4.885409 4.8897862 -3.5377655 -6.9049625 -1.9365118 8.205741 -7.1492677 8.996999 3.6977146 -0.5803332 4.1177673 5.8353333 0.73472327 -8.897945 1.9147749 11.879397 5.525193 0.4452242 -4.2479753 1.195588 7.0549273 -0.8810836 0.82280767 1.8289075 5.042388 7.449096 -7.5226526 -1.9365681 1.4052556 -8.153189 3.6004405 6.194567 -4.926566 -10.971905 1.4679768 -1.766109 -1.7616096 8.917516 1.730619 0.22962153 -8.125564 -1.3531728 -0.41884848 -4.932733 -1.9335979 1.8096985 -4.647377 8.870618 1.0119977 -3.674033 -4.184808 -3.6692407 -2.964142 9.4321575 -2.2080548 5.305043 -5.107452 1.8321029 0.91341937 -1.93824 4.3814917 5.5090775 1.9766306 -4.792731 -5.3509045 9.056223 -3.584707 -6.994442 1.7242931 1.094331 0.91266686 10.297052 -0.3266853 -1.2077563 -2.1815472 -4.482624 -3.1992958 3.440851 -1.7006758 -1.4923242 1.6688211 6.051519 -7.8055544 3.029401 3.7389379 -0.17176452 4.0713105 -1.1640784 -2.830798 5.986709 4.243833 -0.48304197 8.069681 2.9143817 1.5799592 6.931989 2.378322 -1.6782479 1.5045857 -5.241318 -4.814414 5.5591803 -11.955261 -6.5908446 -4.0016003 -5.450078 -3.2361484 3.0946724 -3.1210053 2.9591753 -3.4986792 1.4118901 9.334066 4.7681465 -3.3422396 -0.5801332 2.8121436 -1.1254714 3.0287082 2.8583229 -1.9753891 0.25070977 -6.463532 -6.1750813 4.672961 -0.8714962 -3.3109295 5.2744865 1.9146099 -5.023535 -1.974501 4.220492 6.778883 3.9353833 0.9838691 -3.7780678 2.8428855 5.8595886 -7.350528 0.8958814 -4.322997 -5.018349 -1.0468293 -6.240672 3.103354 -10.271226 -3.2881308 -1.0762532 -1.6658659 0.8555362 4.431099 3.116928 -0.70819676 0.36346444 7.0806913 10.791523 -6.3804574 3.6988778 3.9358304 -0.85571337 -1.4610885 -7.4733877 -4.8599005 -4.016947 6.892757 4.86194 -5.1253467 -0.8936488 -2.5660546 2.8175435 0.039823204 0.35774648 0.4708264 8.86617 -1.742421 1.5312734 -6.63701 3.5459886 -0.6246692 0.21122706 4.4555507	Golgicide A is a diastereoisomeric mixture comprising racemic cis- and racemic trans-goglioside A in a 10:1 ratio. It is a potent and rapidly reversible GBF1 (Golgi-specific brefeldin A-resistance guanine nucleotide exchange factor 1) inhibitor. The (3aS,4R,9bR) isomer is the most active (see Bioorg. Med. Chem. Lett., 2012, 22, 5177-5181). It has a role as a cis-Golgi ArfGEF GBF inhibitor. It contains a cis-golgicide A and a trans-golgicide A.
9854489	3.0983684 9.513332 -3.426743 -1.9884158 -4.8397155 -10.041479 -9.923199 -0.21248807 1.8694081 12.398139 10.135819 -7.1838202 -3.0344622 12.819991 5.0434556 -0.87491494 14.237975 -3.7441127 -19.103907 9.990902 -9.414942 -16.748672 -7.8062406 -0.6471946 -8.697716 1.9345466 -0.46442202 13.905559 1.1024178 -12.196491 -2.8789105 -0.75059664 0.07330473 11.521798 9.033437 1.8956015 0.99216837 9.44615 -5.351938 -1.3418652 -6.82036 5.9039545 12.924059 -7.359165 -4.190889 -5.627288 3.6160958 -4.340752 -3.936352 5.7081566 12.73519 -4.89035 9.829887 0.5171607 4.2389216 8.078567 -1.5068078 0.9195454 -4.8279552 -1.5595121 11.11384 -6.1270533 -4.08979 11.919011 -5.2587013 -1.238565 5.520293 7.0296464 1.9822435 -0.92803997 -7.3743367 4.818636 -10.087669 2.7844474 2.0344396 -6.3613605 -3.5336885 9.363138 6.1091137 7.6885166 -1.343463 -4.040247 -0.13137436 7.939339 2.7886665 -9.652211 5.671927 -2.76956 14.567714 -3.1634378 0.49839664 -4.406596 -1.0514433 2.1582744 -3.6880467 6.0296407 4.2671313 0.7223718 -7.3491793 -4.2678514 0.08244449 -8.992889 -7.3540487 -2.751617 7.752229 5.7581725 -3.884559 -9.92607 -5.1086946 10.331333 -12.442606 1.2375331 2.6212947 -0.69378346 8.676279 -5.4013295 -1.3071358 -0.19884256 5.533469 6.616415 5.0195575 -1.2725222 -8.276718 -3.7437534 10.405887 -14.103133 13.113159 7.9133606 -4.219138 10.295765 7.44623 1.9987166 -13.1234255 7.2627416 14.155779 6.950217 3.7443182 -0.8975162 7.0479026 10.24172 -4.105278 1.9815729 -0.101961784 6.214533 10.126827 -9.606182 -8.411177 5.213788 -6.7761517 -0.5927252 2.2888968 -6.518547 -9.849426 3.0987928 0.58415914 -2.2600682 9.82171 5.889303 5.1627502 -6.997097 -5.798532 1.0518241 -6.306583 -3.1183283 -7.084662 -4.054888 17.35458 4.428974 -16.313614 -4.6086864 1.2226264 5.766904 6.6653404 2.4239085 3.037 -8.289431 7.956026 7.9773893 -4.3657794 3.0365658 1.5950229 5.8011494 -12.254047 -2.5124102 6.0543394 2.4177814 -14.738517 6.7484384 4.201374 3.6800299 12.598642 5.198583 3.4530811 -7.3039403 2.807281 -2.3082588 12.551889 1.3060949 -0.20662715 4.525185 -0.14596373 -4.773864 2.878869 9.737659 3.195655 5.109299 4.787254 -2.1249645 7.307515 8.811102 -1.7130902 5.9459076 -2.4111648 -5.9307146 7.795889 3.3730748 -5.914055 2.76844 -2.5164633 -0.3569509 4.8726544 -11.439359 -5.5832605 -2.5953 -5.928654 -7.635201 1.349314 1.9284275 4.7899737 2.9021628 6.0829926 12.170572 4.9134645 -5.916824 -0.39642763 5.6149745 1.7569884 1.6817894 -2.467963 -11.3226795 -2.992364 0.19977087 -8.609213 7.168986 -6.9018083 -7.833029 3.9303253 4.6155477 -8.323013 -8.277655 4.61446 4.1038537 -1.0432322 0.64812624 -2.3726177 8.053303 6.368242 -3.8603046 2.9281764 -1.5341039 -7.2453585 0.048518546 -6.8332434 3.3857765 -6.2048974 -7.1521683 0.3985446 -3.8364415 2.9156091 -2.6862574 2.4166486 -1.1510239 -1.541517 9.964917 16.192377 -4.6676536 -0.8002826 2.6924791 -1.4854004 -6.034577 -12.037774 -5.2005305 -1.88064 8.690004 3.4781082 -5.6185627 -9.0699415 -0.088917375 7.7412944 4.340809 3.9926145 -0.96817803 17.472954 1.3667051 -1.566046 -13.653812 6.87273 -0.24454647 2.2619576 9.267866	Fluticasone furoate is a trifluorinated corticosteroid that consists of 6alpha,9-difluoro-11beta,17alpha-dihydroxy-17beta-{[(fluoromethyl)sulfanyl]carbonyl}-16-methyl-3-oxoandrosta-1,4-diene bearing a 2-furoyl substituent at position 17. Used in combination with vilanterol trifenate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as an anti-allergic agent, a prodrug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a corticosteroid, a fluorinated steroid, a steroid ester, a 2-furoate ester, a thioester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a fluticasone. It derives from a hydride of an androstane.
23925	0.14925951 -0.09686773 -0.1066326 0.19875364 -0.30457267 0.50773394 0.18527244 0.012074297 -0.14023027 0.27234918 -0.20999226 -0.028250923 0.11616297 0.17117389 -0.07468384 -0.26773286 0.2662778 0.015147089 0.3301218 -0.05356538 0.013902436 0.1619862 -0.19137453 0.015549924 -0.026506402 0.20079422 -0.09439091 0.16719705 -0.13563076 -0.048964966 -0.33113226 0.06951821 0.07716556 -0.00075325207 0.089745805 -0.08181065 0.11079661 0.34891468 -0.112168655 0.3500105 0.06982063 -0.31602898 -0.01582211 -0.019881314 -0.025774166 0.26678294 0.079448715 -0.3164508 -0.24179135 -0.37841633 -0.045778 -0.18083686 0.03865874 0.24566767 0.03573556 0.23953357 -0.060285788 -0.024562486 -0.002952665 0.033708736 0.31945443 -0.1872259 -0.026761113 0.24461864 0.014592143 -0.018518925 -0.12547578 0.24051341 0.060142852 -0.06147696 0.16044497 -0.011343901 -0.508054 -0.22149578 0.08518324 -0.18316641 0.050589405 0.057466477 0.36006692 -0.042339314 0.05817735 -0.14081217 -0.08687852 0.17039096 -0.11789462 -0.140857 0.037920877 0.20467779 0.03469405 0.05296654 -0.18310261 0.081277505 0.041797865 -0.06566993 -0.40939444 0.19598527 -0.0009806396 -0.29442644 0.0796564 0.09557772 0.32376796 -0.39045498 -0.29414693 -0.14919975 -0.1349907 -0.040930476 0.17103884 0.23608302 0.2609023 0.093790844 0.046991378 0.44064224 -0.20843479 -0.17945088 -0.040608685 0.028311675 0.0047676344 -0.31847695 -0.15006875 0.24667329 0.0607949 0.037701093 -0.052292276 0.053298958 -0.16378076 -0.04618336 0.026271319 -0.18113595 -0.03528128 0.118243955 0.0042184344 -0.25714982 -0.16219993 -0.15776503 0.0735936 -0.21112318 0.17993644 -0.0214952 0.20070927 -0.1791044 -0.18660098 0.079358354 -0.105218254 0.1860167 -0.21048072 -0.09782606 -0.048244074 0.0871452 0.05660085 0.03689547 -0.305612 -0.19713879 -0.31550887 0.06471165 -0.15429924 -0.04653476 0.11676547 0.28731316 -0.014121717 0.1266409 0.011395907 0.09330743 -0.16440316 0.021714635 0.036087662 0.042692617 -0.12532581 0.1489602 0.2819672 0.033222295 -0.07573261 -0.16709727 0.022788977 0.04342495 -0.050563134 0.07000847 0.25410068 0.22086912 0.13049203 0.056753885 0.13737457 -0.23514242 0.047106825 -0.3434798 0.110463455 -0.053667888 -0.43583453 0.26722693 0.2863551 0.04959696 0.31539792 0.351905 -0.13752939 -0.030827533 -0.12624477 0.28533626 0.36121818 -0.050398074 0.13651027 0.09706877 -0.3123274 -0.05624849 0.15173449 0.27664736 -0.0859375 -0.2534297 0.2035809 -0.15841784 0.055609137 0.11944552 -0.047913346 0.29434764 0.22690822 -0.08577275 0.4505569 -0.24007644 -0.08061055 -0.07124442 0.05019319 0.11997603 0.041236576 -0.083165 -0.021361621 0.11339629 -0.44805723 -0.22486164 0.21214846 -0.037679967 0.19804546 -0.05079565 0.18313438 0.0815522 0.061824225 -0.09855868 0.28090778 0.07047641 -0.0019422838 0.018635849 0.045250412 -0.0728329 0.32279897 -0.15453218 -0.279642 -0.018366843 -0.10834552 -0.30500627 0.07916744 0.109419435 -0.269243 -0.19930731 0.10328627 0.20504415 0.10782453 0.35607925 -0.011931256 -0.046229564 0.31026325 -0.19922996 0.21136555 -0.32952714 0.12565935 -0.18332106 0.043196443 -0.053535078 -0.123601146 0.014566022 0.19477424 -0.13020171 0.14458756 0.12279781 -0.19754903 0.24976082 0.46252182 0.21567579 0.06602859 -0.17654876 0.04672771 0.11950514 -0.47692123 -0.31740436 -0.3073551 0.06093496 -0.35953817 -0.1199966 0.0655557 -0.3444571 -0.121870525 0.2102472 0.02077891 -0.0035164505 0.39487857 -0.24674825 0.06509908 -0.027640391 -0.14510787 -0.098512165 -0.11758444 0.2608425 0.5508122 -0.05789148	Iron atom is an iron group element atom that has atomic number 26. It has a role as a micronutrient and an Escherichia coli metabolite.
18950	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	D-mannopyranose is d-Mannose in its six-membered ring form. It has a role as a metabolite. It is a D-aldohexose, a D-mannose and a mannopyranose.
11176927	3.377064 12.187615 -3.310709 -1.0545917 -2.142976 -8.116301 -8.661083 3.279813 -0.9696 9.276896 3.3105001 -5.4718904 1.0359066 13.972082 1.096983 -0.04514361 11.806152 -0.9921473 -13.467932 6.6188912 -5.5769825 -8.730509 -8.148864 -5.536338 -5.3858633 -0.6384727 1.8903126 12.217179 0.107185915 -2.0275269 0.60155004 -3.073519 0.11120576 4.341827 8.095225 -2.3886302 0.8549964 5.1539497 -2.6816938 -1.0061429 -5.177944 2.196144 7.8768487 -2.351991 -2.633476 -10.5083275 3.3650901 -3.0254786 -0.9042791 6.541982 9.965563 -1.9993099 5.6524963 3.3019733 3.2314305 3.4228523 -3.8297114 0.30675995 -1.8303783 2.3535588 1.091858 -2.490996 -6.0635343 9.663952 -0.7232391 1.2937384 3.366645 4.3236337 3.0806146 -0.315512 0.4800461 3.4615304 -2.8367167 1.0991803 3.0392847 -3.9569798 -9.4978285 11.789044 6.9994607 7.089478 -4.4206047 -3.5026119 2.5437548 4.575969 0.75938976 -4.419393 4.2011485 -3.8155682 11.347396 -6.0392385 0.32499737 -0.49308103 -2.7303994 3.6159322 -5.114615 -1.1926607 3.2384162 -0.8006047 -3.9501085 -3.6184812 3.9150176 -7.3397083 -11.866042 -1.3665264 6.885235 4.1654577 -2.7627952 -5.0195103 0.41525102 3.2688355 -4.6233315 -1.58375 1.0266823 -1.0814992 6.7679024 -7.274041 0.24543123 -2.8043919 8.615308 4.932228 1.4210819 0.60898834 -7.223677 -6.06588 8.0591135 -9.625002 8.084404 3.2235203 -2.9916413 5.2129507 4.5362215 0.84939563 -10.729576 3.0537207 14.002614 2.4362464 2.2759688 0.6999811 5.6437554 8.071961 -2.3699532 -2.7822049 0.22687665 6.9925985 10.879263 -4.0366306 -2.6349893 5.6570573 -11.363389 1.367564 5.0777884 -1.8337697 -14.4160185 4.1888714 2.529444 -1.8595037 9.356006 6.3471084 3.6743946 -7.530532 -8.183792 3.3566868 -3.7514772 -5.068733 -2.6476364 -1.644923 15.085074 5.698399 -5.695739 -4.6844697 -3.2056413 2.8212957 5.35553 -0.8803021 0.44311255 -3.657634 5.499157 4.959337 -0.63442916 6.4581037 4.213259 2.0841067 -7.5354033 -3.050815 5.5860925 -4.100831 -7.978079 -1.9111339 5.5986214 0.96482754 8.645606 4.266184 0.7578827 -1.6744237 -5.364478 2.6508627 7.2226562 0.6871022 2.587861 4.920647 0.9683831 -10.657676 4.5565376 7.1971245 2.8096747 -1.3681643 1.7456955 -4.629655 6.7396317 5.458827 3.2157576 4.43315 -0.1360455 -5.812031 1.2664443 4.5671525 -1.3586824 -4.028456 2.966847 -3.5078769 1.9183824 -6.79744 -3.7681665 3.651751 -9.810649 -4.316964 -1.6113117 -2.537445 -1.4173858 0.84706473 5.059529 3.6432974 7.6185856 -2.14286 -0.5869915 3.3842192 4.404759 0.104316056 -1.1251439 -6.588602 -2.271354 -7.4918985 -5.3188043 -1.5462881 0.9221645 -4.6155005 1.0646136 -1.0288813 -3.1660213 -4.484445 5.1820393 8.225439 -4.4793954 2.3281379 2.0853925 4.3252516 7.8066864 -9.616206 -2.0906713 -1.6220902 -4.221674 -2.775143 -4.0593796 -4.0132213 -11.558844 -2.6560633 1.8466836 -1.4874485 3.864186 3.50134 -3.1400352 -0.33266026 -0.86224985 8.5973625 7.5038223 -4.107701 2.6618645 3.8549407 0.8125988 -4.5877705 -15.229687 -8.19849 -5.352584 5.4618874 1.599788 -8.496284 -5.690802 -3.6403813 8.797774 1.2539686 0.6279017 -2.3898056 13.961562 3.6358597 -0.120284975 -10.537253 6.8666205 -6.059595 0.4599567 8.931342	Ixerochinolide is a sesquiterpene lactone isolated from Ixeris chinensis and has been shown to exhibit cytotoxic activity against human PC-3 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpene lactone, a carboxylic ester, a member of phenols and a secondary alcohol. It derives from a 4-hydroxyphenylacetic acid.
34313	0.53579396 3.9008677 -2.9317672 -4.438406 -0.9635365 -1.997868 -4.0010815 3.8874998 -2.1523976 0.21838275 4.210256 -3.8350568 1.7688246 7.219876 2.8558493 -3.8608758 4.4291825 -1.0350126 -7.504268 3.2970521 -2.389043 -2.9260232 0.019754127 -3.8630946 0.38209775 -1.5517111 0.36981314 5.619129 -2.0759017 -5.014833 -0.051428363 -0.825854 2.210178 4.113949 0.56182015 6.1847315 2.2230382 2.4616785 0.28870815 0.28222966 -1.5848507 2.2277308 1.4315952 -5.5446897 -1.4569637 -1.5346507 5.806292 -2.8577237 0.9363518 4.251808 5.6248016 -0.8103603 2.2553277 4.1671977 -0.6512071 -0.9971628 -0.6088166 -4.0117607 -3.4142656 0.37819883 1.3861302 -1.4536623 0.008685492 1.4071734 -2.0512936 2.7283106 -0.34604752 2.63662 -1.3953397 0.9300474 1.5300689 0.7898531 -4.4537563 -1.252841 -2.607312 -0.47485068 -3.392928 4.280269 5.3416557 6.5835156 -0.018510044 -2.7048469 1.4079252 2.544949 -0.68664455 -1.5256732 0.5465548 -2.699677 5.334041 -2.0783439 -3.2217767 -2.6284122 -0.022277696 1.2995119 0.634755 2.263402 1.1620612 1.3494902 -4.1500616 0.78084666 -1.4732533 -5.7891245 -3.8357635 -1.8489805 1.3705693 0.67332006 0.9305681 -3.9914825 1.8180592 -0.5922399 -2.783602 -1.256821 -3.8629522 -2.2947822 3.0077744 -3.5175552 2.7444918 1.3573501 -0.1744807 5.2969317 1.7229514 -0.64690083 -1.5703306 -1.9413941 5.691615 -6.184095 5.0734468 2.1071184 -0.6086054 1.8112048 5.1269703 0.9094888 -7.070218 2.777863 4.8648934 1.9848733 -2.512455 -3.272606 3.0405006 6.6814837 -1.5260075 -2.4872894 -3.5583925 2.656402 7.3978715 -6.148539 -1.4371332 2.3759422 -5.260496 -0.26125103 5.2675767 -3.9621065 -10.137433 2.4216688 -0.89628947 -2.513224 2.375527 0.66251355 0.72331464 -7.201757 -2.5136693 -0.4860031 -3.3313677 -2.8435771 4.83232 -1.7980537 7.116516 5.216275 -2.4548614 -2.5541432 -0.62021226 0.24378546 4.396142 -0.062332362 1.1936584 -2.87283 4.1561 2.3388734 -3.773034 -0.3262089 5.9836993 -0.5707733 -3.7450945 0.668673 0.8996848 0.70226496 -6.3621917 3.8338816 -0.8673909 1.1090603 5.0497756 -0.90078694 -1.0336103 -2.0723386 -3.4006753 -3.673816 0.77813107 -1.7830404 0.23254365 -0.86590075 -1.0139545 -6.262448 0.17595266 3.2367818 -2.704203 0.8563619 1.4857962 -2.002732 4.9307528 2.676117 -0.7958131 5.8741336 1.4297404 1.4282111 3.3048859 0.06915029 -1.7076052 3.8582911 -0.47574377 -1.4713175 0.940236 -4.6877565 -6.2766857 -1.4673861 -5.1625056 0.75266147 7.3069124 -2.931759 1.3834457 -3.5760593 1.8869625 7.8438225 1.5255859 -3.055541 -1.0969863 -0.17312849 -2.0660899 0.35531148 0.8565264 -1.0483344 1.3530532 -2.4890373 -3.9614615 -0.50760674 -0.55221444 -2.037466 4.1790724 0.35732365 -4.171759 1.3935483 0.71251065 4.8077054 4.5144014 -1.6013392 -3.7530649 -0.060534246 4.0014925 -1.6161917 1.1531339 -6.452254 -0.28863502 -2.2963119 -3.3486996 2.9494772 -5.1987705 0.9613909 -1.5196526 1.368842 -0.5310431 3.6229243 2.0319176 -1.3665661 3.0084724 5.6284103 5.246003 -5.8690577 2.400648 5.824667 1.5762329 0.23290843 -7.2683926 -4.071865 -3.384245 6.3730454 3.1575227 -1.7595867 2.7117004 0.24604434 3.7366023 -1.2480807 2.0127501 0.33872667 4.9753394 -3.2391129 0.9429282 -5.10347 1.2632798 1.747681 -1.2657776 2.9317763	Methfuroxam is a secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 2,4,5-trimethyl-3-furoic acid with the amino group of aniline. An obsolete fungicide formerly used to control Basidiomycetes pathogens on cereal crops. It has a role as an antifungal agrochemical. It is an anilide, a secondary carboxamide, a member of furans and a furanilide fungicide.
134716619	2.8982234 10.792022 0.07794359 0.43935955 2.8535168 -14.095681 -1.9822006 6.51717 6.253623 4.9116173 6.023002 -7.675165 -4.0993505 7.9285693 1.2654753 -4.5083823 2.286317 -1.3909123 -16.522497 7.366371 -7.243581 -8.063001 -9.040135 -2.9429138 -7.644524 2.1711924 -2.6193676 5.768751 -1.7447914 -7.4895883 -1.1119208 0.013135657 2.2205572 5.991544 10.864099 0.73671126 0.8973782 4.862527 1.0321333 -2.6584122 -6.28809 4.278614 -1.2253406 -2.7632623 -7.376681 0.8592465 3.697313 0.61469424 -1.7693981 3.226237 10.235135 -2.2533486 5.162496 3.1138525 7.7921844 -2.294026 -2.635845 -3.0489013 -6.589014 -3.874364 3.5504146 -3.9248524 3.1756196 3.8032558 -3.7005286 0.774671 2.734645 2.920576 2.097928 -1.8968574 2.0303397 3.6188147 -9.510741 2.9416447 -1.139464 -0.18432194 -9.744729 6.9918633 1.9084135 3.2485714 -2.7066903 -7.4078846 -1.2186916 1.18252 -1.062616 -0.6217408 8.054136 4.766941 6.1821427 -4.352468 -2.3408275 -3.2698472 1.7517165 0.37051368 -5.0169783 -0.053807713 7.8961067 -1.6367115 1.8413227 -0.7543927 4.052909 2.5127816 -8.721743 -0.38815925 2.370641 -1.3950717 3.958149 -1.7586627 2.8502083 8.0421915 -7.4881644 -1.8079485 -2.552878 -1.2670474 12.242269 -0.8095629 -0.52427614 -1.7939866 8.557549 4.8278027 8.947185 -2.2155113 -14.193425 -0.6701887 5.5435963 -10.329367 13.602406 8.555998 -2.003242 9.242092 3.588454 2.397423 -8.862054 8.10732 15.002265 1.76214 7.1801944 0.4036938 9.393171 7.972127 1.3374896 -1.8806106 1.3152034 4.619645 15.24276 -4.178265 -2.8108902 14.5338955 -9.06534 1.5520421 9.890876 1.1346524 -12.654282 -1.7401655 -1.4122549 5.540971 10.6343565 8.658681 8.773216 -5.5351152 -5.6124687 -0.77125263 -11.332849 -2.957977 3.7827687 -7.445787 18.108822 4.7140226 -7.558804 -1.3026131 5.0679407 3.434725 7.5579324 -3.846701 0.37013227 -2.4458232 9.985166 3.0619657 4.9094205 2.1113677 -3.5367112 0.90489435 -4.705475 -3.8186378 3.5648432 -1.6415665 0.9728833 -3.5865617 2.248098 -3.447582 8.1178465 3.395338 2.1734514 0.7598849 -4.519764 4.637335 1.9415832 -2.759314 -3.3318887 -0.8588495 -4.2271104 -6.365302 4.753321 8.599687 5.7288804 3.1893752 0.4441792 -3.201428 6.0654373 6.4560328 0.96593803 1.4629838 -2.2878768 3.967401 -2.560731 4.8938107 0.43114704 5.015142 5.0914946 -2.634338 -1.8269238 -10.819077 -3.4133065 2.8570776 -5.901816 -6.9716024 -4.252162 -4.1391487 1.8051195 -2.588118 1.2095006 6.465592 0.8755967 1.5219646 -2.6117213 -0.30993804 8.768195 -1.8694024 -2.3799245 -3.6467593 2.4937222 -4.647724 -3.875348 -2.1837184 4.7089643 -1.3135549 2.0972648 -3.0516608 -0.27654037 -1.4674304 4.750352 3.7121518 2.4242482 2.1697748 2.4871736 8.518423 -1.0709263 -10.254989 -3.920936 -1.046025 -2.2205877 -1.2992079 -1.0040375 1.2101537 3.0889418 -3.8782082 1.7656587 2.2854555 2.6025574 0.22893047 -0.12311561 4.3179364 5.579166 -2.8294146 12.115154 5.8256235 3.8286622 -7.607315 0.9298464 3.3349783 4.1365447 -7.7650676 -4.288327 -0.079663664 5.5237665 -7.4187183 -0.67169946 -5.607088 2.8042943 -1.0582671 3.479263 -2.5002234 9.338218 -4.157681 3.2013497 -6.774282 -3.6141236 1.898961 1.5539882 4.255698	Cytidine 5'-diphosphoramidate(2-) is major microspecies at pH 7.3 It is an organophosphate oxoanion and an organic phosphoramidate anion. It derives from a CDP(3-).
14608480	-1.153461 3.3150995 -0.2895302 -5.19244 3.0273807 -7.5844235 -4.8803887 5.4935513 -5.535611 3.042363 4.620417 -7.457327 3.171409 5.2830553 3.2992868 -3.0944898 2.121004 3.15487 -7.6164694 2.3039105 -5.257334 -4.6698303 -0.4444173 -10.411108 1.8290306 2.0794477 0.8637882 7.9605 -4.9041047 -3.4086761 -2.1265347 -3.2267606 2.5157423 2.7313156 -0.39980185 4.4564786 1.5157726 4.636993 -0.9113147 2.7109804 -2.8028512 -0.83598447 3.7790747 -4.384448 -5.067254 -2.2326791 5.9096823 -1.5254891 -1.7899609 5.34003 5.892447 2.7167063 2.7242415 4.0189533 -1.9629065 -1.4284304 -3.5188136 -5.5601373 -2.0424383 0.23825811 -3.4102786 -3.196596 -0.80911916 3.064817 1.0855559 0.9311809 -1.3735571 -0.6499169 0.43066573 2.1542847 1.1691427 2.238312 -1.2489643 3.3941925 -2.2684746 -3.2847695 -4.21522 5.904123 5.035316 5.28221 0.33618152 -4.430326 1.0994265 -0.35347724 -0.44665927 -1.0355026 2.2593248 -0.49546015 7.9226913 -3.3241572 0.23026355 -2.5213113 1.0848364 0.3847757 0.9291512 -0.36226124 0.7695368 -0.020244181 -6.215539 1.1864841 -0.12934437 -1.961624 -6.389968 -3.8859265 2.1492076 2.764055 0.41234612 -4.5945997 3.0324087 2.297242 -4.039119 -2.5722747 -6.4358387 -1.697518 5.2920504 -3.9480288 5.5532494 0.32969385 1.3383774 7.237112 3.4567559 0.68733877 -6.469928 -2.226298 7.531053 -8.38003 3.6478 8.447589 0.93244576 1.9595376 6.9441066 -0.29485938 -6.151159 0.47447014 6.9424944 2.3925295 -1.5576714 -2.4705098 6.785172 3.1793437 -3.3383 0.781651 0.44442636 5.023033 10.4364195 -10.023175 -1.7135473 3.0343006 -7.9860587 3.3684022 8.92899 -4.314592 -11.012072 1.2240973 -4.452842 2.1722553 4.7072253 3.280497 4.31525 -6.63703 -4.71118 0.54497415 -2.259439 -5.183599 7.1490893 -1.8809812 9.45679 4.522033 -3.230054 -1.4693564 0.7890266 2.0591636 5.243696 0.100602135 1.4789797 -3.4851515 7.881289 0.018550584 -9.052393 -2.8838296 8.570814 -1.1993068 -7.955148 -1.2211422 6.493992 1.5995314 -5.9452724 1.7938824 -1.1894974 3.730999 8.093904 1.782051 -1.1444969 -2.3365386 -5.766824 -0.5453406 3.0500755 2.5072742 0.78316855 -1.5464096 -2.7551613 -9.091404 2.6527846 2.6649559 0.46840635 -2.5181475 0.026420355 -0.38803637 6.000985 2.8932147 -1.7386858 5.3562646 3.290415 -2.405531 3.3590543 0.19874275 -5.3595037 0.86415017 2.2360387 -4.6348605 1.0512013 -5.0481954 -7.8479576 -0.45601282 -10.629838 2.1078038 4.354519 -0.50947 -2.7183275 -1.8477896 2.1336427 7.2450595 -0.7529418 -4.038953 -2.2511115 1.0575007 1.3887458 0.85172737 0.83963686 -0.48007536 0.4209436 -3.5924737 -1.6535757 -0.5052634 1.1678394 -2.943604 2.5829446 -0.5703921 -3.846527 4.2312093 3.4238217 5.5177755 0.53525937 0.17097484 -3.830974 -1.3923838 5.279631 -5.375744 -2.2205844 -6.9572988 0.14289738 -5.1293507 -4.7093415 2.3526702 -4.260921 -0.8251236 -0.5805248 -0.9048493 2.650126 2.44626 -0.5148649 -1.0226166 1.2480654 7.5853524 8.178654 -0.3728633 1.2935464 3.5462198 1.0867256 -0.50200737 -6.814987 -6.5024514 -4.27715 4.0312524 5.5812597 -1.715113 4.825269 -1.1036711 7.216332 1.006906 4.074535 2.0073283 6.029461 -1.0452226 1.8745152 -4.8591423 4.4400635 -1.8345159 2.540141 4.885457	1,7-bis(4-hydroxyphenyl)-3-heptanone is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxyphenyl group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a ketone.
53241505	2.5073123 6.0032835 -2.1192868 -5.1776834 -0.49667507 -4.7801194 -11.379317 5.139921 -6.2017055 4.76497 10.410029 -6.2302165 -0.12751527 9.089265 2.5519729 -1.5006057 8.918217 2.440795 -8.290912 4.3595276 -7.54069 0.34669384 -2.8223245 -10.485808 -2.4973128 -2.5787191 0.39877287 14.533535 -4.669988 -4.0686836 0.7614327 -0.73346883 5.140478 7.6347766 2.674602 4.7124443 7.2570763 3.5127728 -0.8157034 -1.2810098 -4.296366 0.81659806 3.5040095 -4.6145706 -2.530256 -3.0608249 10.228757 -8.111858 -1.7891111 1.9961216 7.395842 -0.41438103 5.8789496 1.6264967 -1.7061987 3.0800996 -3.6780417 -4.333524 -5.489183 -1.7238435 3.98615 -2.3661246 -0.08845581 6.3744826 -1.4203732 1.3799652 0.5148768 0.21871263 2.0538514 1.7298459 -1.329738 2.98626 -3.413564 1.7431878 -1.4980174 -0.40527874 -4.63919 8.207255 9.1727 6.2859645 -1.1301749 -4.0256143 2.0992672 3.1310077 0.63870794 -5.1770134 1.0610061 -1.586313 11.260109 -3.5800812 -2.890953 -7.0558696 0.4986049 2.9324644 -2.071949 3.2731009 -0.94981235 0.12914509 -6.068649 1.688312 -0.8227464 -4.144768 -4.0125275 -3.3415205 3.0072653 2.4889357 -2.3661375 -2.8788185 1.9997256 7.3442397 -3.91873 -4.7696342 -6.2266803 -4.858538 6.0938344 -4.666215 1.8762645 4.028516 2.4240773 7.098799 0.39165008 -3.213098 -2.5945323 -0.85889995 6.3909698 -8.396469 9.084154 6.7351465 1.2500569 5.68398 3.651146 -1.10827 -11.987149 6.428154 5.972413 3.1223545 -1.7118288 -2.0121427 3.438816 5.756643 -2.6759453 -1.1759477 3.5373056 5.276845 8.015507 -10.009554 -4.8383484 7.3100953 -8.592739 1.2995111 5.560935 -5.3550286 -7.2871943 2.700005 -1.3285656 -1.1986147 0.5150269 1.2277546 4.6396627 -6.787692 -1.7143618 -1.3277742 -6.8759656 -4.738012 1.4656957 -4.63183 12.410806 7.584785 -4.8575306 -3.8035045 -0.70472676 -1.0197546 6.2276974 -1.8210227 3.1070695 -4.4848948 3.4084835 0.9247294 -6.571622 1.1268122 9.287751 -0.7985543 -4.4953203 -0.5095622 5.263514 0.6845513 -6.6254864 3.0927434 -2.9681506 0.7541541 11.276244 -3.107751 1.3107988 -2.5908685 -2.9212048 -0.7404272 2.5748923 -3.9142597 0.7654556 1.0450948 2.7131424 -6.6916943 1.0825834 3.397932 -0.38135728 4.7604117 2.0830853 -2.7697964 6.033065 4.32496 -0.1250957 6.4826503 3.056501 2.6401663 7.0304923 2.1294038 -1.139269 -0.76297253 -2.9112854 0.6000703 7.157936 -9.081719 -9.394007 -6.0337768 -6.92005 0.75338346 5.2224026 -3.9502902 2.4532535 -2.395265 0.376364 7.5400186 2.17373 -2.257752 0.33910897 3.2217088 -2.7737722 2.0597215 0.039929383 -1.3005978 1.9127517 -5.577189 -4.6539426 0.4124128 -4.0906487 -1.3441443 6.2671933 2.4960136 -8.945469 1.6099231 5.6286006 8.517528 9.686073 -1.6501223 -7.4860606 0.5007448 4.497479 -4.3315597 0.26026276 -8.227469 -3.1336842 -0.837224 -6.6065674 3.3250694 -7.4918966 -2.1023018 -3.2504392 0.8042031 3.011359 5.1791806 0.6249877 -3.0953274 2.274644 7.0914645 12.62864 -8.465503 -1.2352834 5.3774314 -5.461698 0.36134622 -12.46485 -4.2910886 -7.4697175 6.14377 1.9318675 -3.3300858 1.4791957 -3.4645307 3.675232 -0.62106043 5.100095 2.098915 9.128554 -4.940561 2.045411 -7.839368 1.1756302 4.253824 -0.51804024 4.531943	Pyrimorph is an enamide resulting from the formal condensation of 3-(p-tert-butylphenyl)-3-(6-chloropyridin-2-yl)acrylic acid with the amino group of morpholine. A fungicide developed in China, it shows high antifungal activity against diseases caused by Phytophthora infestans, Phytophthora capsici, Rhizoctonia solani, Peronophythora litchi, and Pseudoperonospora cubensis. It has a role as a fungicide. It is a member of morpholines, a chloropyridine, a tertiary carboxamide and an enamide.
2754	5.2185507 8.563436 -3.6314163 -3.8002205 -0.69957894 -1.2656965 -9.754121 3.436727 -2.829691 3.3100023 5.9473567 -8.050351 0.49299964 10.79986 0.11978939 -0.34842402 6.0461116 4.078499 -6.036284 5.0133524 -6.327156 0.8567989 -5.8898163 -7.327809 -4.9079146 2.0023334 -0.999188 10.867252 -3.5562263 -3.5109653 1.6674751 1.7055058 2.5335753 7.0784974 6.114821 1.1824697 1.4224358 4.2824636 -1.4632769 -1.2069168 -4.8302383 0.105619326 4.7939715 -1.4065624 -2.3959894 -2.2016156 6.195729 -4.1926775 -2.4461389 0.94206667 6.9118166 -0.7235633 2.2428887 1.8923521 -1.1630312 0.9233151 -0.22500709 -1.6270494 -3.823965 -0.7018854 0.9147592 -4.8422647 -3.0444212 6.5941586 1.0847354 -0.44071683 -1.7365165 1.6465864 0.54533386 1.195279 -0.46765515 1.9439298 -1.2070726 -1.8610679 0.4635198 -2.6748385 -3.942916 10.308007 8.675518 7.555615 -1.7151364 -5.0904226 2.115084 7.0965567 0.74887824 -3.3523805 2.8922641 -1.2229918 15.2685175 -8.431108 -1.8970028 -3.7866983 -1.0133489 0.61712116 -2.6225002 4.6195564 -1.9233149 -3.5545275 -3.1905317 2.948141 0.018948551 -6.6094255 -8.114289 -1.8828242 3.8774266 2.2699661 -0.8236314 -4.7095313 -3.4900377 9.237349 -3.095321 -0.76332045 -2.274274 -1.2311618 8.775886 -5.3521276 1.4128449 0.7311757 5.923422 8.959676 3.76462 -0.21012872 -9.539942 -2.2906935 9.729107 -10.185177 12.534782 5.3473983 1.4036777 7.1431975 6.924665 -0.72008896 -11.420543 4.7843328 12.520929 2.9733143 4.316146 0.48603252 5.8182745 7.4700556 -3.0554075 -0.6304948 1.064099 6.2931395 4.926651 -5.059881 -6.499771 9.57579 -5.3765893 3.6726873 3.7329564 -0.6783117 -9.506916 0.0991317 -2.699598 -2.7440178 5.4801645 3.7433534 5.4311604 -6.796051 -4.054255 -0.3514362 -12.277609 -3.450113 0.5010429 -7.518157 9.84606 5.093557 -1.0759275 -1.2163807 -2.6012592 -2.4630678 6.705386 -2.62469 0.86413634 -1.9251976 -0.08075203 2.8884974 -4.1489344 3.2768009 4.5313005 0.19584331 -4.3521 -1.8472204 7.292525 -1.9973449 -1.4655467 3.4284012 -1.3869704 2.6605027 10.768537 3.555902 2.090411 -4.2304163 -5.157695 0.5924174 0.35962334 -1.1518782 1.5852604 1.4215738 3.9956937 -5.585764 2.8863692 4.780841 2.4348583 4.4278154 0.74351686 -2.674382 2.8061023 5.7113066 -0.34016925 3.6748369 4.7604465 2.7908888 6.7758007 3.0890923 -0.3692389 -1.3364203 -2.8689716 0.11233294 6.3535004 -11.064542 -7.096914 -4.1124396 -9.096162 -3.6996703 3.8577118 -7.076824 -0.61682093 -1.7113732 -3.0177903 3.3095465 3.6621685 -3.0628371 -0.28420448 4.198787 3.4463532 2.8787374 2.9834297 -1.2979647 -0.63226163 -10.1201725 -6.399697 0.0812151 -3.5576675 -1.6418209 7.633812 3.1781275 -3.209213 0.5733135 5.5118012 4.8406596 6.8593497 -0.2432097 -5.084527 3.0952764 6.1097736 -9.133385 -0.8290805 -8.030364 -3.678805 -0.86830455 -6.879769 2.6145947 -8.064718 -3.289717 -2.8707318 -1.7753289 4.757358 5.254366 -0.41358137 -0.86946285 1.1025538 7.8838606 10.754925 -4.9518 -0.4290449 -3.4962838 -3.9044564 -6.532848 -7.917466 -8.68502 -5.6701617 2.4177349 4.3770466 -5.7308307 -1.015047 -3.582979 5.0699153 0.45578855 1.5039699 1.3907372 8.265655 -1.1689514 3.8209538 -7.4008355 3.338031 -0.7856233 -1.3161781 5.6619973	Cilostazol is a lactam that is 3,4-dihydroquinolin-2(1H)-one in which the hydrogen at position 6 is substituted by a 4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy group. It has a role as a bronchodilator agent, a vasodilator agent, a fibrin modulating drug, a platelet aggregation inhibitor, a neuroprotective agent, an anticoagulant and an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor. It is a member of tetrazoles and a lactam.
6646	4.697233 7.4945264 -0.7936353 -3.729653 -1.4637195 -4.955011 -7.700989 0.6879869 -2.7775857 4.183628 4.9119625 -2.8517237 0.20905402 6.0678697 0.54713845 1.4985104 3.6492777 -0.25807527 -5.769643 6.6697783 -4.284236 -1.4230938 -3.8233318 -4.129586 -4.238768 -1.0265218 -0.70425916 9.888079 -1.605607 -3.8766751 0.33619803 -0.67328095 -1.8743551 3.1344259 4.9758377 -0.6195067 0.24482837 4.1066594 -1.4958966 -1.0321842 -5.514539 3.739399 4.7263813 0.58863014 -2.4014623 -4.541468 4.718582 -2.9278126 -0.7944685 2.717566 5.886836 -2.8671086 3.0472188 -2.1169653 1.6856507 -0.3681298 -1.036394 1.3473425 -4.061746 0.6813869 1.0435315 -2.9292939 -0.63458097 9.190196 -0.95840204 2.8924296 -1.2854685 -1.5233957 1.0485659 0.51864773 -3.6272478 4.8722534 -3.162792 1.4784739 -0.17951694 -2.052795 -6.3881383 7.4695296 3.1275764 5.14853 -1.857749 -1.217802 1.1978426 3.3837764 -1.3198888 -5.7321672 4.3520355 -2.6012597 11.995756 -2.7543314 -0.1910418 -4.8024144 -2.3332727 3.5508466 -2.7364156 2.5094929 -0.09211156 -1.0157872 -2.8825712 -1.7243692 0.66690403 -4.3760715 -5.71424 -1.7995824 2.0777023 2.4262187 -4.7358575 -7.0445657 -2.6635005 5.6847854 -3.597872 -2.428311 0.29927346 -0.13541877 4.7285967 -3.4663281 -0.14829542 2.8286467 3.0086322 2.2091994 0.95525545 0.2084311 -3.8215353 -1.9582695 6.9651294 -9.146949 8.181364 4.635936 -0.5538292 3.4077797 4.4832234 0.43227908 -8.096277 4.847337 4.426811 1.7909949 1.2496511 -1.3275111 0.88458025 2.938575 -3.6600015 1.6850413 -0.08223514 1.1412272 6.829588 -4.569247 -1.5315866 4.919714 -4.759393 2.5218976 3.2765021 -2.9956372 -7.1361637 0.10357072 1.6240605 -0.21202657 3.008666 2.8914583 4.424831 -4.4414325 -6.311519 -0.52117884 -5.975277 -3.0667617 -4.0610647 -2.4913788 11.044097 4.441225 -4.3942404 -1.4763755 0.5406408 1.0619369 3.3388126 3.1779456 0.2773829 -1.7047236 3.5671806 5.3858624 -4.8906293 -0.16978008 2.6443987 3.7873795 -4.5486627 -0.7430826 2.783505 0.22251827 -3.9364579 0.24522871 0.021607429 2.22481 6.9646783 3.675397 1.6020637 -3.7963912 -1.8329053 -1.3293164 3.6769972 1.8193315 -0.10241582 3.766072 2.2587705 -4.2720304 4.745822 5.200538 4.720029 2.5439243 1.6747339 0.40650252 3.52466 6.92881 0.74596995 -0.4843094 -2.1933067 0.2739179 0.610757 4.3380756 -1.6805637 -1.3393772 0.076676644 -1.4397914 3.253939 -5.1919365 -3.3999689 -1.7925117 -5.481894 -3.7206385 0.43578824 -0.4624394 0.072628796 2.4921916 4.6227894 4.6196404 3.5697963 -1.2232461 0.99119514 3.551252 0.87492037 1.802706 -1.8231289 -1.81747 -2.096737 -4.161708 -1.5982654 0.4705214 -2.44046 -1.7816536 0.92052597 1.3017852 -4.3754787 -1.7535094 0.628432 5.652544 2.0499866 -2.2834394 -1.410687 3.8586545 3.9400322 -5.5613565 0.486214 -0.74993896 -2.822266 1.0835208 -3.3294506 -1.3610103 -4.15143 -2.5456107 -3.3514552 -1.2282335 3.9183006 2.6611476 0.03822015 -3.167964 1.0666764 5.1899385 9.198408 -4.819594 -0.31526354 -2.746307 -1.9444203 -3.9579635 -6.879423 -6.5167646 -4.591642 4.029792 1.616815 -3.9761472 0.9432254 -3.9783967 3.1404872 -0.29923394 1.9516581 -0.73935586 8.825078 -2.5830486 0.94070005 -9.39035 -0.82894737 -0.5221137 0.41317135 4.5680165	Homatropine methylbromide is an organic bromide salt and an azabicycloalkane. It has a role as a muscarinic antagonist, an anti-ulcer drug and an antispasmodic drug.
70678777	-2.8780506 4.0153294 -2.0983155 -1.969459 1.7702963 -9.09427 -3.6230004 1.1298081 -1.2060473 3.0574954 4.8619866 -5.5064507 -0.08532445 9.589981 6.507992 2.0844047 4.364871 -0.73890233 -12.133508 4.878037 -4.9753613 -7.331534 -1.509682 -5.6843133 0.5798319 1.5892103 -0.47480762 8.081763 -1.335337 -2.4281185 1.0910717 -2.0646682 3.3941483 3.9028084 2.844026 1.2810117 1.2622907 2.7913818 -2.3050942 -2.4279525 -4.1206203 4.1294885 1.5187575 -5.6540008 0.5017183 -5.568573 6.7093654 -3.0380676 1.11149 8.946657 5.9608173 -0.8596698 4.6317983 0.6927813 1.6783623 1.7940425 -8.023998 -1.4835215 -3.4399698 -0.07497947 -2.352271 -1.0063957 -1.5221548 3.207134 -0.5886151 -1.3911033 1.8115746 2.8605828 -0.5319614 0.5946805 0.82113624 1.9265187 -2.2222831 1.8759124 -0.52772826 -4.9564524 -8.393653 8.602623 6.6363764 5.1035714 0.39552224 -2.9674685 0.3984589 -1.5365415 0.20578471 -2.789828 1.311108 -3.977529 9.429712 -3.3804302 -1.2265973 -6.284915 -0.68538177 1.1145864 -0.80071664 2.028775 1.5346562 1.7541031 -4.3784237 -1.5661811 1.8093818 -7.1493926 -7.725861 -1.0213882 8.449072 2.7528138 -1.9447112 -5.5588665 2.5384395 -0.5835724 -5.196787 -1.7306888 -2.0752683 -1.9355699 9.753579 -6.4776254 2.954293 -0.97904944 2.9139955 5.1402674 2.7764802 1.5921614 -5.5079966 -2.1914527 9.370871 -10.041742 6.5372877 6.074963 -4.4301825 3.485937 1.8023347 1.9713196 -8.528263 1.8506817 10.402212 5.7906747 -1.5004318 -3.7885242 4.6007957 7.417121 -2.3379164 -1.0406008 -0.4113084 4.4533653 9.962238 -6.686336 -1.5913206 2.8455698 -9.372047 1.3014623 7.643286 -2.8699493 -13.106946 3.0836465 -3.1293528 1.495926 7.183445 0.8270798 1.0173353 -8.935241 -3.8260505 0.5609687 -1.4202522 -3.1039145 6.4384575 -1.1891954 12.714078 5.508995 -5.0714526 -5.468288 0.20014808 3.483202 6.298251 -0.5069432 0.8508962 -3.089766 3.4463491 1.8271712 -4.526219 3.1875222 2.2657459 -0.9275893 -10.515806 -3.9084804 3.4076674 -2.849983 -4.764316 -0.5038276 -0.9799925 1.035766 5.8683496 -1.074888 0.9374438 0.80478513 -4.8840456 -1.0863416 4.478328 -1.8115586 -1.2095304 -0.53089863 3.2731032 -8.1447935 3.065182 5.7981186 2.1409914 -0.5821034 -1.5592809 -1.9377061 5.430776 2.921764 -0.98838437 3.3326597 -0.500554 -3.1544719 1.3779315 3.0946665 0.0873501 3.316439 -0.5629716 -5.469197 2.784474 -9.5218315 -4.729769 -1.2470785 -6.518947 -3.538733 2.3829288 -1.0185918 0.6638715 -2.80008 5.003774 8.383777 2.9608257 -0.9201339 -4.5459146 -0.37584704 -2.7374632 1.375168 -2.3156524 -4.5197163 -0.32723752 -4.6419373 -4.371907 0.6186034 2.3198392 -1.442697 1.4678369 -1.051308 -1.8346248 -0.3644948 2.6923294 7.2639 0.4622805 3.2057176 -2.3682132 1.2754568 2.970966 -7.8680263 -1.5702083 -2.162106 -3.6207247 -2.8151886 -5.3329806 2.0943108 -7.941602 -0.39178246 -0.57353485 0.91639555 1.9200566 4.7818937 2.4292636 -3.7615209 0.07081294 6.788524 8.971656 -1.9190941 3.9286945 4.325812 2.2511845 2.0089784 -8.90397 -6.909781 -4.037024 7.2545156 4.83716 -6.8514056 1.1387762 -2.4207065 8.20328 1.8449515 -0.75836605 -1.123964 8.583354 -1.5598165 1.2049327 -7.217302 2.2897704 -4.782994 0.8670684 3.9164104	(+)-3'-hydroxylarreatricin is an antiviral lignan isolated from Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by a dihydroxybenzyl and hydroxyphenyl groups at position 2 and 5 respectively (the 2R,3S,4R,5R stereoisomer). It has a role as a plant metabolite. It is a lignan and a member of oxolanes.
9817411	0.6231344 7.604486 -1.6029932 -3.8545947 1.6750646 -7.405849 -8.033102 4.755289 1.0639596 5.8937583 5.0417404 -9.878479 -1.3328208 9.320333 3.1869054 -2.4086676 1.0421587 -1.6919745 -12.77757 4.7352223 -7.921755 -4.4963727 -8.204956 -4.019243 -5.7479596 0.99177474 -0.89653647 6.6743927 0.3844555 -5.799309 3.3097467 0.71083176 1.0950372 5.717465 8.626131 1.8192464 0.16446966 3.8568547 2.6205447 -3.2073815 -1.5804926 0.79753864 -0.8434925 -1.6348673 -4.3870564 -1.9877247 3.7305589 -0.08403367 2.2188025 5.761503 5.908223 -2.282698 4.820129 2.7124863 3.0006218 -1.1038437 0.96349835 -2.2146788 -4.449531 -4.3638644 1.1024922 -3.6356688 3.4006226 4.03818 -4.343186 -1.2022977 0.80609226 4.3557568 -1.2671472 1.5025417 -1.1044765 2.594117 -8.086835 -1.4266841 -2.1053839 1.220784 -3.6883812 6.0071197 3.755937 4.791648 -2.1695244 -2.0901258 1.9979879 5.11639 0.16608289 -2.0194614 4.125495 0.38092765 6.932403 -6.0368595 -2.1920142 -3.297425 1.50158 -0.7271526 -1.0895817 1.8374537 -0.87756157 0.5812456 -2.6246681 -0.14819928 -0.4399653 -2.1712728 -6.161322 0.4633626 4.2696176 -1.1689664 2.076955 -0.14815788 -1.5721166 5.647359 -5.109892 -3.1225643 -3.6950817 -3.1082344 8.315651 -4.397763 2.3292272 3.9046612 6.6306415 6.113181 6.127374 -1.843131 -9.59688 0.50163126 7.0720053 -5.9770017 14.852653 4.487841 -2.9473674 5.116108 5.5932 2.3124547 -8.989325 6.5884247 9.969764 1.4528728 0.52241755 0.08053035 7.9347987 6.9517455 -0.38807753 -3.1021228 0.8288492 5.8298497 6.8779607 -4.6657925 -4.398107 7.9802933 -10.281215 1.0884045 5.93527 -1.3588294 -12.713109 1.5214714 -2.1904447 -1.4397415 7.398204 5.1631575 5.158962 -5.949401 -2.3331032 -2.5435176 -8.958687 -5.1448765 1.6697825 -6.018831 11.949152 4.6918664 -2.3656611 -1.4046493 -0.95357525 -1.9225992 6.7738495 -3.139787 2.9151917 -2.8794613 1.6174583 0.5951215 0.62105215 0.46612832 1.640451 -0.13058876 1.73185 -1.9303689 7.936491 -2.147962 -2.5476933 0.821762 0.09194356 -0.7345454 9.173259 -0.47975788 -2.6510336 -2.5991855 -2.496061 -0.09626591 -2.6888018 -2.9578578 1.6004221 0.39711472 4.7293344 -3.9714346 2.9783502 5.1409597 0.4167869 3.0442817 2.0991712 -5.0885797 6.4706655 2.868706 0.3852249 5.185624 1.8494943 6.87646 0.46346113 6.435372 1.6852299 4.0487957 -2.4133182 -3.6420867 1.1412069 -13.700868 -4.60067 0.16486089 -6.517866 -2.7126262 0.75778073 -5.5926657 1.800791 -1.8409045 -1.1170405 4.779376 -0.40760362 -3.2255118 0.6504932 2.4009318 5.590796 0.12965682 1.4705882 -1.3332884 -0.4308318 -4.7741613 -2.7141495 -0.4620232 0.946562 -0.6382785 0.48673636 -1.7104282 -3.1916215 -2.5150263 4.34405 3.3732061 4.761194 0.7466797 0.511693 2.6778774 2.2410786 -7.8000426 -1.1089963 -2.7145133 -3.2880971 -1.5982493 -4.6068215 4.744442 -2.7104504 0.18289986 0.39434254 1.0547994 0.9785011 2.950785 0.743776 2.1657023 1.2855313 -0.095413804 11.108133 -3.4753337 5.6577816 -1.5999012 -0.42034918 0.12531392 -0.8057091 -3.067724 0.68328357 3.1225243 3.4938579 -3.724754 -1.7341897 -1.8505918 0.7024547 -3.5527616 1.2766811 -0.24515405 6.7209425 -5.4153934 -0.9297967 -7.052254 0.23460698 1.9992577 -3.3957725 0.3584839	6-de(cyclopropylamino)-6-(isopropylamino)abacavir is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. Unlike several other synthesised abacavir analogues, it is completely deficient in T-cell reactivity with abacavir-responsive clones. It derives from an abacavir.
91825720	1.2490774 5.2986155 -1.5603031 -6.4756274 4.246551 -8.695353 -6.9681187 4.457466 -7.333641 5.68541 9.038707 -8.949125 4.001103 -0.73130554 2.5752003 -5.4657483 0.35369506 -0.21340573 -10.138214 3.3459349 -4.3907676 -3.6465201 -2.379504 -8.309164 -0.77985775 2.618227 2.8249345 6.981771 -4.2865767 -5.791993 -0.6564867 -2.3155675 0.16780764 4.41489 4.1110168 2.1352434 -0.6600309 4.9518433 1.7634454 3.4663036 -4.0241175 -1.664939 -0.85342777 -2.6431215 -4.975598 -0.9652127 1.7351466 -1.2105654 -3.5791566 4.372795 5.73169 1.784188 1.4292873 2.5255766 0.6341769 -1.6132675 -1.7380497 -1.4094691 -2.4931378 -2.3341467 0.37237665 -0.92469823 2.1947649 1.9603972 -0.9742587 3.317464 1.3102347 1.1570765 -1.1810126 0.023381859 3.2179925 1.7358115 -5.927642 1.6820338 -3.6448796 -2.293777 -4.431182 3.5082328 4.056413 7.7786613 -2.8276765 -4.090534 -4.0397463 4.398286 0.9786629 -2.54218 -0.8535539 -0.26258045 6.5108094 -1.3351834 -0.7033225 -1.2437621 -0.08950195 1.8767412 -0.91092193 -1.726071 0.39063746 -2.4656649 -4.2956076 2.5366306 3.189786 -0.28717053 -5.336405 -1.1402308 1.5351613 0.8658327 1.7380316 -3.500965 1.6101823 2.8392417 -4.4779253 -0.97357607 -4.870414 -0.94985914 6.6966896 -3.2126062 3.8300886 2.215449 0.9474997 7.142574 5.044797 -2.1922207 -2.8314679 -0.6438877 3.6460817 -7.9363313 5.3370132 6.894552 0.44332778 2.7474225 6.91456 -2.095781 -4.0059237 2.9917066 3.7938926 -0.37839645 -0.97072935 -2.5261674 7.4855633 2.775771 -0.16156432 -1.0181807 2.292809 3.3316283 7.5140624 -8.665694 -2.6513963 5.668568 -7.2269964 0.35250303 5.0947948 -1.0120865 -5.2062607 1.5202212 -1.6760741 0.49839014 4.5754395 3.1623464 4.9588895 -4.78099 -4.758286 -0.55195534 -0.76156116 -4.713181 7.905954 -2.210303 7.7305503 5.6202927 -3.9754019 -2.3844898 -2.1064105 3.9315772 2.594868 0.82387286 1.425496 -2.7607338 6.179257 1.3592776 -7.5039706 -6.408669 5.3910313 -1.623185 -5.5943365 -1.8729383 4.2035394 1.1223962 -4.6234684 -1.3233277 1.423392 3.4286928 8.151157 4.619815 -0.7057109 0.059550475 -4.970531 2.0109043 5.668482 1.1213685 3.026872 -0.28436106 -2.0405333 -6.7385807 2.1715784 4.226583 -1.0197476 -3.5210445 2.0580015 1.2916749 5.70729 3.098827 -2.1529746 4.9142823 3.309131 -3.4209642 3.532759 1.2125242 -3.0650835 -0.2606439 1.7061592 -1.662575 1.2908522 -2.0379066 -6.70479 1.1396061 -7.222389 2.6716223 -0.18073903 -2.1703157 -3.2498937 2.1348069 -1.4730587 4.8240085 -3.39393 -2.8029094 -0.4586869 1.5959872 2.5220697 -1.3800998 0.7397297 -1.2292022 1.578841 0.69622517 -0.2501369 -0.48766792 -0.046753734 -1.3003712 0.5248046 -0.6402292 -2.186842 4.536803 4.3621254 2.2915988 -0.28503445 3.9070015 -1.5821005 1.3204918 4.3043885 -5.3478184 -0.7829119 -4.844091 1.4412438 -5.619917 -3.735675 -0.9546545 -0.32719278 1.160476 1.9008859 3.7169843 3.8182778 0.8942081 -3.2350717 -0.83512485 2.6128578 4.028158 2.697538 -0.841243 1.8415347 3.4342332 2.3335078 0.07786782 -3.9001746 -4.205962 -2.2615404 1.6929994 5.294246 -1.3002398 3.106594 -0.4885141 3.0153193 -0.18868147 4.6599927 -0.1271055 2.5121286 -0.18937908 0.7366274 -5.6148686 3.136979 0.9591541 3.6225848 4.3802385	(Z)-p-coumaroylagmatine(1+) is a p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate base of a (Z)-p-coumaroylagmatine.
5315508	2.9144893 6.6690955 -1.2004731 -3.2554252 -7.680442 -9.901613 -4.061538 -2.0602803 6.7856736 4.886671 7.0109615 -5.7999854 -0.7398073 11.468803 1.5638804 -0.70174044 13.886734 -1.7583379 -17.817654 6.2182984 0.55779696 -15.432849 -7.6054406 -0.71468866 -8.665172 -1.33827 1.0025089 13.666445 0.46195793 -6.865396 3.8716125 -3.035273 0.6613037 9.208911 11.950135 0.63844264 -2.438461 6.998044 -0.78370494 -1.2310898 -6.101455 6.5657887 7.439626 -6.8495283 -1.3383001 -6.27014 1.1061833 -0.048720587 -0.702171 8.146455 9.88514 -6.1549597 5.9258833 3.4346595 4.829283 7.9039273 -4.3933864 4.199 -2.6200957 -1.1697623 5.0015254 -6.8033457 -5.1837983 14.598213 -5.8340044 -2.1983676 6.950868 7.466184 3.2382653 -2.4341621 -4.115926 1.9587566 -9.699426 0.43880063 3.299751 -3.6257365 -10.45989 14.884865 5.1152673 10.000672 -5.250556 -3.9000497 0.061743125 8.280281 1.913445 -5.9505763 3.3370123 -4.4583 12.783415 -4.9489055 1.2971491 0.42358866 -3.7921028 3.0604963 -5.7796774 3.890393 6.326686 4.8501673 -2.4886243 -5.154559 4.275607 -11.251259 -11.4387665 -1.1755608 9.315218 5.5716934 -2.0040486 -10.29517 -2.379023 6.9672456 -6.71046 3.20606 1.0042453 -2.4240806 13.360124 -5.2559986 -1.146637 -0.28610584 8.305579 7.47502 3.9186685 1.6783576 -6.3958464 -4.5693183 9.54848 -16.88089 13.310272 4.323566 -4.2627497 9.792676 2.281816 3.0979707 -12.17859 7.410234 17.758465 6.152728 4.375421 1.9011042 11.922327 13.644632 -3.8705041 -1.4448434 -3.4547496 2.4806774 8.954579 -8.225096 -7.3056517 6.6121807 -7.467431 -3.456162 0.9026131 1.810286 -14.232699 4.5167966 3.0710113 0.29728326 10.504476 4.4591804 8.47418 -8.071169 -11.440152 2.7462323 -3.8904057 -4.553534 -3.5868506 -1.4975935 20.11027 9.498973 -12.731231 -4.648183 3.9753 10.947855 4.461714 1.4549778 -5.1204386 -3.2147238 4.6494284 9.562091 -1.9185734 3.3331547 -5.089445 0.9844227 -12.702679 -0.8900819 1.3131522 -2.2381902 -6.549626 3.596683 3.7239258 -0.16131619 5.946315 4.98169 3.7728891 -2.0285246 3.349534 0.2735489 9.95702 -0.9369193 1.8930664 4.2578254 -0.47173554 -1.3868393 2.9109867 12.373969 3.193762 2.4353817 6.316704 -0.08861309 5.119792 7.0685105 2.7233324 -0.94358253 -4.0435066 -8.913973 0.88089085 4.7122836 -0.67992747 0.72092134 3.0404892 2.1841748 2.8699913 -7.6501637 -4.5181165 4.517312 -3.8623202 -8.784014 -1.3032936 1.8397686 2.8863037 2.1361365 5.717318 4.615728 2.6702263 -0.5744257 -0.43769327 2.9955196 2.9935405 0.28138107 -6.567606 -7.8362675 -3.8470232 -1.9822103 -9.590196 1.0880725 -0.1537138 -5.2502813 -0.2805716 1.6826148 -4.9090576 -7.2584696 3.6822686 2.221192 -5.4338875 2.4181223 1.3887562 7.8993196 2.7578268 -7.201087 1.0273435 1.692881 -6.9673405 -4.6598425 -2.015352 0.713139 -3.6507645 -2.8179479 2.3347116 0.8041146 5.072619 -1.1051098 2.424585 -3.791422 -0.104889154 10.718891 8.299464 1.8820535 0.045542315 2.533268 -0.47036076 -1.1794705 -14.064272 -4.8780527 -3.937451 5.449236 3.8914819 -7.8201656 -6.6232066 -1.4583664 11.422428 2.5936754 5.7896485 -4.621688 18.32216 2.2099428 -3.1296465 -17.355982 3.181866 -5.598333 3.9961503 10.151586	15-O-acetylbruceolide is a quassinoid that is the 15-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antifeedant. It is a quassinoid, a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an acetate ester, an organic heteropentacyclic compound and a triol. It derives from a bruceolide.
6992093	3.1064148 3.3648112 -2.6970856 -2.1076596 0.92451584 -1.9777348 -1.8219805 1.3822591 -3.1672933 2.847503 0.24181607 -3.4565778 -0.7695081 -0.469 -2.2790732 -2.440967 0.7704896 1.0360386 -1.9694984 1.4301506 -1.6494817 -1.9125532 -2.159792 -2.558665 -1.9582847 4.014583 0.15416494 2.4979784 -0.73236233 -3.1880782 0.33447036 0.29789197 -0.1680786 4.5328712 3.2638445 -0.56309223 -4.139388 2.6870034 -1.287255 1.9253966 -2.2674277 -0.40993533 2.3888552 1.2519679 -4.977607 0.77116466 -0.09592201 0.20633256 -1.280008 0.42219883 0.42995963 1.0152746 2.1586807 1.542784 -0.20529169 0.86320937 2.0406218 -0.26882225 -0.90237486 -2.4134612 2.173027 -3.2584856 1.326623 4.336145 -1.4232342 -0.11765087 0.59738845 1.8683869 -0.06940486 -2.243443 -0.10024126 3.486059 -3.979244 -2.403693 0.07097327 -3.225064 -2.2449975 2.0396647 2.368061 2.0958085 -1.1549747 -3.3307133 -1.9795258 4.569582 2.4834626 0.45137048 2.0838604 1.3312725 5.5053153 -2.7003686 -1.284782 1.2399678 -1.204852 1.5399956 -2.8144073 1.6425012 -0.31845346 -1.4486287 -0.052594602 1.6000404 2.7661574 -3.337119 -3.4220867 -1.1003156 0.6121094 0.59137887 -1.1422871 -1.7398355 -0.4478411 5.062613 -2.3531168 1.0207195 -2.984668 -0.54488766 1.7380447 -1.541898 2.5094619 0.75827134 0.0046490133 4.1221128 3.4855332 -1.0786784 -2.5150826 0.4955296 2.8715222 -6.2966423 5.7531 3.4365318 0.7963575 3.9852216 4.4646554 -1.7433423 -3.6929417 3.0628982 4.298358 -1.8978834 2.4934487 1.3634436 4.535263 1.1716824 -2.6250918 -0.0033396482 1.1742815 2.4571638 3.681019 -3.0333526 -2.9983532 6.017633 -4.3333144 1.3545234 0.5787419 0.20550098 -0.6842901 -0.09189312 -1.3947308 -1.4401339 3.7492964 3.4463797 5.48115 -3.9249833 -4.1970744 -0.43841356 -4.943773 -2.157892 -0.42702746 -1.9848655 4.413434 2.7517962 -0.79359466 0.84374595 -1.2687972 1.8663906 2.1113143 0.9740274 -0.016822968 -1.694632 3.098248 4.331039 -3.5622916 -2.980669 1.2737529 1.1631002 -2.3692298 -0.48262346 3.631786 0.80481404 0.2594264 -0.05226741 1.9078072 2.446279 6.221279 4.4684086 1.6406115 -1.6052017 -2.3177779 0.541855 1.7160733 3.4361472 1.0248224 0.38196862 -0.9948902 -1.9128373 2.0575528 2.3377395 1.0375413 -1.1751938 0.82633686 1.0257628 -0.24786201 1.7950357 1.0069809 0.32743686 1.6416909 -1.8758354 3.054307 1.5086714 -2.4827523 -2.9307775 0.6459406 -0.53906643 2.46835 0.092649125 -2.0100346 0.121353835 -5.0329022 -1.1275989 -2.0248277 -0.9354374 -4.4467263 2.1514616 -0.24017042 -0.7641758 -2.0601642 -1.8233814 0.75071245 3.1559386 3.4161947 0.010330424 0.25977224 -1.0811925 0.9129449 -1.8035977 -1.4033325 0.58546233 -1.4373773 -0.40906242 1.6714406 1.4340708 -0.20433801 2.066322 3.9241548 0.64185315 -2.8327112 2.4602547 0.38974965 3.236065 4.7733755 -2.5720534 -1.3267426 -4.4964056 -0.8483037 -2.8312473 -1.68881 0.5045626 1.0488831 -1.414322 0.32588032 -0.0032007992 4.2932825 -0.18356928 -4.4618034 1.6870788 1.8072686 1.2542062 0.8752717 0.781506 -1.4380676 -1.9161817 -1.3221579 -2.7517362 -1.5377939 -1.4399885 -0.19967699 -1.407168 1.5074122 -1.4754685 -0.0009170808 0.2166852 1.737718 -0.35572916 3.7323534 -2.4345424 2.8407676 0.7724004 0.23417553 -5.6170382 1.8885666 0.48066062 2.0571198 2.8849175	(R)-lipoamide is a lipoamide obtained by condensation of the carboxy group of (R)-lipoic acid with ammonia. It derives from a (R)-lipoic acid.
162400	-3.3423407 4.2973275 -4.605183 -4.5525804 -0.21261111 -10.39877 -4.9957147 2.022575 -6.118309 6.476212 9.567561 -11.674595 2.9412603 5.279391 5.7809005 -1.8495761 3.081131 -2.1197858 -14.227223 6.2295113 -6.805641 -5.4985857 -1.7119539 -6.730453 -0.14656898 -1.0881563 0.47810036 5.834506 -5.159429 -8.260798 -2.4399703 -1.3799781 3.6817365 5.208561 -0.88397825 6.1092486 -0.71526307 2.98194 3.8607643 5.049449 -3.7942314 2.7418232 -1.8647927 -2.001722 -3.3551164 -1.1717749 8.69349 -4.159983 -6.2563467 6.533113 8.8324 2.2264645 2.6824498 6.00921 4.8068285 0.80388194 -5.4707093 -0.58355075 -4.123919 -0.8141779 2.6923025 -3.6999738 2.1351528 1.2437578 -4.915542 5.024764 3.0782998 2.4287307 -2.956792 4.482023 3.4811413 1.1033949 -6.6340647 2.2800205 -4.221545 -4.3707123 -6.473865 1.2985954 8.181815 8.933838 -1.8952645 -8.030944 -3.5270028 4.47557 0.24869587 -3.8673627 1.4789519 1.7130637 8.182113 0.52063715 -0.03694744 -5.1627984 -3.5400186 3.9096634 1.1263654 2.005517 5.6870475 -3.5939379 -7.658501 0.83828384 0.47617024 -1.3691218 -8.955646 -3.916935 6.3862534 -2.4096913 -0.85571265 -2.543994 2.3616989 3.968941 -9.329312 -0.9512737 -5.6289415 -1.2040668 5.6550364 -4.03857 4.41545 0.9153207 1.1434757 7.2567625 2.47226 -2.417553 -5.8417006 -4.8224897 9.560718 -4.6639376 6.644488 11.359852 -0.55895245 4.1292105 5.3843045 3.0146847 -8.306708 4.1253066 5.169286 -0.76374465 -3.0270793 -8.333301 8.946201 3.4122543 -4.4037185 -1.7040042 2.3055177 5.098476 15.14857 -9.3882885 -3.8619728 4.320533 -8.649009 0.34859473 8.354773 -6.1226215 -10.649165 1.5534642 -0.8426537 0.87172645 7.5262027 2.7813826 2.8953834 -4.2864585 -4.873822 -0.2623209 -5.2413926 -2.1151502 8.790789 -4.7535224 14.669433 4.826286 -5.7523303 -5.609555 1.0377958 2.936605 7.6038203 -0.26542878 2.4770396 -2.6325815 13.963038 4.8191814 -10.302571 -5.09031 7.0619183 -1.3313957 -7.861375 -1.5120293 4.4786696 3.1996975 -8.422205 2.6825855 1.2377867 0.57505035 11.518555 2.0310812 3.1618145 -3.5108087 -7.688712 0.878864 4.9696097 0.9286971 1.0323023 -4.5057483 -3.762472 -12.464301 2.611717 4.854708 0.41796505 -0.38341507 2.975088 -0.20021784 9.955471 5.234577 -3.568652 9.557504 2.6341693 2.0400522 5.64576 3.9674063 -6.6862416 4.918988 2.9222615 -3.8117166 0.6329992 -8.1045885 -6.1946864 -0.104385905 -9.107139 1.3563764 7.880915 -1.8146682 -0.8600799 -1.1820351 2.2037287 10.352349 -2.2420516 -2.0978446 -2.0820258 2.9363961 -4.499082 -0.12452006 -0.16873981 -1.7637159 3.3723118 -5.463828 -1.8739057 0.53257525 -0.47945103 -5.110606 4.9414034 -2.0010762 -4.5426564 5.8360543 2.118299 8.390776 3.7047849 3.6266732 -6.361862 0.82402945 4.6833673 -6.1059065 2.6746907 -4.449862 1.0091567 -6.704583 -5.3259597 2.2153022 -7.028914 -1.2773157 0.8013805 5.3322926 4.260169 2.6486204 0.80171573 -0.39413458 1.0993327 12.944757 11.238571 -5.719554 3.8244665 7.575016 2.6172156 1.3556272 -8.959105 -8.682698 -4.380429 6.747642 10.924831 -5.486383 5.942189 1.1668851 5.509961 1.4514409 7.297161 -2.363111 8.160092 -4.080493 1.2050112 -5.4450264 1.2283617 1.8775045 6.9704604 3.0624208	N-acetyltyrosine-4-azobenzenearsonic acid is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a monoazo compound and a L-tyrosine derivative. It derives from an arsanilic acid.
5280801	1.2547766 3.6230433 -0.2352625 -1.9010625 -2.7165437 -5.3026843 -1.5465049 1.3215777 -3.437236 3.4431627 3.5164492 -3.130438 2.853257 0.082443826 1.2224146 -2.4473896 3.3640218 0.71914977 -5.969773 3.2600152 -0.5772436 -3.4868443 -0.90191334 -5.3451633 -2.7637491 0.70934105 2.7755842 5.062969 -2.4214005 -4.441452 -2.3714228 -0.7484052 0.45944858 3.5643654 4.461086 4.463734 0.1750078 2.7338803 1.8798229 4.3757615 -1.504616 0.32936907 0.46809214 -0.14633994 -3.008421 2.485757 0.1522778 -0.009319156 -1.978111 0.04195541 3.7826073 2.0779486 1.0787495 3.4506054 1.2656875 0.439549 -1.1994239 0.73067576 1.1101438 -2.153928 1.6711621 -3.1336179 -0.34864098 3.8314335 -2.4555 2.011286 2.071337 0.97719765 2.1646247 -2.352404 4.477563 2.1356828 -4.0388365 -0.7702736 -1.7795378 -1.5495801 -3.929477 2.1139205 1.1993731 2.6202579 -1.7949607 -2.0664918 -0.329997 4.0997257 1.5644386 -2.145191 -3.7137072 0.7622608 2.173892 -0.8708549 0.33941367 0.47605318 2.486042 2.3733542 -1.022714 0.27909267 0.07083881 -2.2694325 -2.7106497 -0.3085671 2.403664 -1.479742 -3.463029 -2.4244435 -1.6836901 0.802318 -2.770401 0.6084791 0.75729674 2.3749588 -0.15493208 0.0040725693 -4.400083 -2.7929442 -0.7499395 -1.0003324 -0.9834795 3.9806445 1.4660711 4.255467 2.6294394 -0.77602607 1.40765 -0.7570961 1.8744248 -4.053276 4.1650386 4.3685675 -2.5575144 2.0249674 2.1539202 -0.3022391 -3.902547 1.664658 4.019499 -0.2333918 -0.3429199 -0.5919783 7.925657 1.9793117 -0.74500626 0.39387193 0.5500143 3.1576812 5.020726 -7.6787024 -3.3026452 2.92355 -1.2655611 0.15583634 -0.7367169 -1.5108706 -4.2949305 1.2638994 2.1222634 0.22502363 2.7448654 3.2166607 5.3477917 -1.000735 -6.0335083 2.7218962 0.60654676 -1.7288002 1.1599435 -1.901039 5.310999 4.609586 -2.641198 0.61990225 -0.37622607 3.2145543 1.7763156 1.4813576 -0.64467686 0.9528762 6.079323 2.997 -1.5966583 -1.5846031 2.648934 -2.0642128 -5.331174 0.09576076 2.0763555 1.3697002 -4.6045737 -0.46588188 0.52520525 1.0299363 4.0048943 3.8878515 2.8047082 -1.8642222 0.3584667 3.1053915 5.469251 0.5165642 2.5723698 -0.21750978 -1.8953451 0.9406402 0.30430597 2.1197448 -1.3096133 -1.8658653 2.9166129 -1.9223546 3.147179 0.45839977 0.7457829 2.420442 2.3647206 -2.4153543 5.5242195 -1.8089443 -1.9403545 -3.6093533 4.350742 -0.23980746 -0.7800133 4.4466166 -3.7795856 2.9177125 -5.3635316 1.5983305 -2.2747672 2.8602886 -1.4251511 1.9580848 1.5375627 2.1237698 -1.3598491 -1.4772127 0.3710382 -0.73379666 1.3672761 -1.8452876 -4.302179 -3.3509407 -0.9324509 0.24304764 -1.3879577 -0.5171019 -0.036130775 -1.1241561 -1.468209 0.07936852 -3.1815276 1.3410888 4.518077 1.1895384 -1.5632119 1.0648654 0.10826709 -1.7237017 4.1706223 -0.8960402 -1.5429864 -2.4004762 0.6224596 -4.662238 -1.5318655 -1.8042617 -1.7188637 1.2727634 4.8729453 -0.45668474 2.4437222 -2.2503057 -2.471069 1.20893 2.3613484 3.0873885 -0.117709756 2.8224094 -1.8579885 0.5096606 -0.5419345 -1.4213893 -4.0505095 3.6129618 0.84921134 -0.7589768 1.0820074 0.26397926 0.6715994 0.28750485 2.5058784 1.9662435 4.829606 -1.4766163 1.4158716 -0.5643147 -0.5568205 -1.6280563 0.114051804 0.5868496 4.690712 2.2442808	2-hydroxyhepta-2,4-dienedioic acid is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4E-geoisomer). It has a role as a mouse metabolite. It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a 2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a 2-oxohept-4-ene-1,7-dioic acid.
3541112	0.22211078 1.4335185 0.40380794 -1.8086046 -1.5241398 -2.6601303 -0.52833045 0.6664162 -0.9553045 0.7305681 1.0504855 -2.1268704 -0.45098835 -0.09414524 -0.87883043 -0.9064795 -0.43322515 -0.8778527 -2.9333265 1.0788431 -2.8123968 -2.814951 -0.8115875 -2.24786 -0.99561137 0.32128966 1.0261015 2.40868 -0.570438 -2.3136666 -0.4247802 -2.530769 -1.023307 1.8845816 1.9135684 1.4523047 -0.6741268 2.1609893 -0.84528714 2.6822019 -1.383271 -0.58522725 -0.04783943 -0.3736351 -1.9454823 0.3035313 0.3778462 0.14004174 -0.23655884 1.7361065 2.4596024 0.7140404 1.4292455 1.3675146 0.9781519 0.17306888 1.8638687 -0.15331909 -0.4440841 -1.053173 0.37030217 -2.1911604 1.1731834 1.8220369 -0.5479077 0.22551194 2.0838857 0.19060588 0.39331955 -0.41461125 0.8095677 1.8586358 -2.4197369 -0.43205103 -1.8650517 -0.5747291 -1.2090003 0.5197017 0.21598268 1.4844111 -1.5661545 -1.4691695 -0.8861335 1.0432551 1.1566865 -1.9326292 -0.043967165 1.4637644 1.5424986 0.012543321 -1.1422026 0.3218646 -0.54971147 0.62875277 -0.843866 1.7461611 0.17942634 0.2412251 -0.680954 -0.0906912 1.4476018 -0.9140011 -1.3182102 -1.7257153 -1.123049 -0.51263726 -1.3230742 0.18618274 -0.42070433 0.79639673 -1.4341191 -1.3506392 -2.1431963 0.09421916 0.5937791 -0.27611893 0.44114876 0.73740697 0.6818586 1.0955014 1.5441709 -0.19051382 -1.3241806 -0.45082825 -0.46931213 -1.4776676 2.158531 2.7040172 -0.892482 0.072691426 2.3760114 -0.56860065 -2.0392146 0.5989281 1.1701535 -0.3559579 -0.25941303 -0.008254632 4.1170354 -0.018714339 -1.1053321 -0.37558866 -1.2726985 1.8926697 2.507483 -2.9933922 0.058891453 1.2651411 -0.2882573 0.43053046 -0.07523169 -0.34347424 -3.165203 0.45552698 0.29451755 0.034899928 1.9883624 1.5256182 1.64567 -0.5637169 -2.6010623 0.90078735 -0.07013397 -2.270254 0.38997385 -1.8892937 2.0686283 0.928167 -0.8554075 1.0032499 -0.3927946 2.1328266 0.78339535 0.5027939 -0.5124224 -0.2870782 2.214211 2.0551455 -0.7783545 -2.9388769 1.1787488 -0.33634537 -1.7309496 0.65756404 1.0354208 0.05105903 -1.7176327 1.3588313 1.2004101 2.2473755 2.225132 3.1390476 0.096320525 -0.30220073 -0.93591785 0.2885036 1.4412054 1.1271329 0.40744483 -0.70788264 -1.6096172 0.13238975 0.94945705 2.091955 -0.06837461 -0.46996856 0.88474584 0.2252307 1.2976296 1.069049 0.46467406 -0.6470719 -0.33533886 -0.16869143 0.5376704 -0.32221958 -1.6302904 -0.7990197 0.88658696 0.14524046 -0.2630132 0.773017 -0.6661875 1.7246029 -3.0600834 -0.20865801 -0.08692824 1.0612862 -1.8035566 0.6566203 0.5821582 1.2268816 -1.2210159 -1.0249555 1.8925649 -0.54933935 1.6974626 -0.58971685 -0.6494369 -0.54039764 0.4138374 0.8858342 0.38601184 -0.70889616 2.328528 -0.48291725 -0.79178643 0.73972636 -1.3616683 -0.43812427 2.3721673 0.867437 -0.7595413 1.1259226 -0.49687117 -0.37362933 2.0402236 -0.67537653 0.109842874 0.03182715 1.2724115 -1.5365705 0.39114058 -0.48799837 0.2571984 1.691916 0.7773995 -0.5097742 1.7023757 -1.0072646 -0.12791997 -0.13959147 1.1196895 1.6533663 2.2267897 0.59471697 0.91520417 -0.6326294 -0.8986871 -1.031989 -1.8068877 0.36659336 -0.27333206 0.19873229 2.1911094 -0.033918623 0.010775566 -0.027577605 1.0156565 -0.41683266 3.3226597 0.6802467 2.0329492 -2.4557848 -0.8942895 -3.2224755 -0.9955438 0.32812533 1.6071694 1.08394	3-hydroxybutyrate is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 3-hydroxybutyric acid.
62020	0.055957258 3.65499 0.4901303 -1.8012295 2.0652115 -2.767121 -4.087615 1.8228462 -7.696144 4.6101904 4.6292872 -4.0975003 2.5398912 0.7032472 1.7444144 -3.2782063 1.0422255 0.116759375 -5.6075845 2.2541513 -4.4187326 -1.5346358 -0.5128473 -7.6426063 -0.19425377 3.021864 -0.30153394 4.9807043 -1.9284356 -6.000074 -1.849528 -2.2527366 -1.2397757 5.042563 1.5876589 3.2544036 -0.56424916 5.245421 1.0301039 2.5053637 -2.5560944 -2.092823 2.2289114 -1.4456701 -4.788782 -0.3420777 3.742966 -2.0501223 -0.5519675 2.6525154 4.9498982 0.12480177 2.4028687 3.8509712 0.13315764 -2.6555328 1.6443058 -3.8025084 -2.616666 -1.0763689 -2.514596 -2.6698594 1.3622717 6.2419095 0.6261425 2.6671207 -1.6807352 -2.2846277 -1.1769102 1.4825732 -0.87454367 0.9128965 -3.8509023 1.466747 -1.4165105 0.0018981174 -0.4659031 2.7787116 2.5437562 1.9307443 -0.4241913 -0.2689011 0.526302 3.1803422 -0.09844929 -0.8713082 2.1293037 -0.47912318 5.8088303 -1.181699 0.40878958 0.6259317 -0.21734034 0.89588684 -0.44721532 0.78186333 0.07439388 -0.7274662 0.16368797 1.2961717 -0.9021533 0.2667336 -1.9880477 -0.44689044 -1.5915856 1.982439 1.9466946 -1.5925893 -0.48024946 4.6005225 -2.9368699 -2.4427292 -6.805359 -2.9091132 0.73725396 -1.4133381 1.5386119 3.5536518 0.98861563 4.670016 2.2527897 0.49582192 -2.7065303 -1.1477027 4.778181 -6.75942 5.237449 4.8471317 2.0795293 2.768233 7.933522 -1.9326792 -6.4371157 5.0324287 4.041156 2.0514002 -0.798028 -1.9470578 4.0943108 2.1306093 -3.0202289 1.040351 -0.4657835 2.747871 6.7665596 -5.6106324 -1.1076229 2.7310343 -3.7811852 3.0789003 4.4306664 -3.7113626 -6.647991 2.1563597 -2.7600245 -1.8507961 1.8294823 1.2410226 4.5101695 -5.2516007 -4.7203546 0.120896496 -4.440611 -3.2306554 3.7627182 -1.3823007 6.930566 5.2384877 -3.8663971 1.018585 0.8493479 1.9860334 2.8496618 2.2800121 2.0619745 -2.8749433 6.574961 2.4621043 -8.1546755 -4.0649137 5.245759 0.42017916 -4.428358 1.029834 3.9411058 1.7329072 -5.043919 2.7493513 -1.0627413 1.7801745 4.056224 2.1963282 -0.9757279 -1.2419821 -1.6963923 -1.2893 1.7883976 2.1716943 1.0242548 0.47251546 -0.5950552 -6.7981315 0.52583337 2.3966804 -0.60963273 -1.1938847 1.8912497 -0.45413217 1.7437907 2.5722418 -2.3468993 4.0349436 4.8611517 -1.5147716 4.8508935 1.6800386 -5.2025876 0.8740946 1.7090693 -1.2471955 -0.04376228 -1.9551008 -4.0105143 1.0589268 -8.794482 0.9086753 2.1980767 -0.7563673 -1.3768767 -1.4020479 2.2277012 4.461862 -0.9376598 -2.5157666 0.3176371 2.8363879 0.7097852 -0.9124145 0.525074 0.78489864 0.32455325 -0.6732271 0.195067 -0.1390726 -1.0108129 -2.558307 4.2354054 -1.2073199 -4.997587 2.2771997 3.4379916 2.287481 2.1509647 -0.2451413 -1.498521 -1.3030919 4.21511 -3.056038 -1.3611184 -4.869215 2.1837382 -1.421062 -4.90428 -1.3621266 0.17729294 1.0908592 1.4717145 -1.0639621 4.289937 2.6827512 -0.04123791 -2.3335738 3.945947 5.217952 6.0793557 -1.9294711 -0.7613754 1.7229929 2.2928307 -2.5812128 -4.5727587 -4.2328663 -2.8716893 3.2137158 4.211786 1.905274 5.021283 -1.5626744 2.4656973 1.0683625 4.297016 2.2128613 4.518504 -1.7656326 3.0750883 -5.7162094 2.9971795 1.8081038 1.3083911 2.4654293	Prosulfocarb is a monothiocarbamic ester that is carbamothioic S-acid substituted by two propyl groups at the nitrogen atom and a benzyl group at the the sulfur atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of benzenes and a monothiocarbamic ester.
23615311	1.8173184 1.0106707 1.9189823 -2.9760847 -5.477476 -5.207415 1.308289 2.3553026 -1.1056304 3.5514362 2.6302984 -1.3994147 0.51464367 -1.5800571 -1.793094 -3.2379458 1.5686259 -0.6118845 -3.396996 1.580146 -5.8086514 -4.9805026 -1.7024977 -5.354827 -2.8455157 0.72027 2.9739673 4.428738 -1.5564071 -4.0073605 -3.216945 -4.4224577 1.2765796 4.282747 2.4429061 2.0976002 1.3073595 3.128186 -0.026806831 7.4516983 -3.058971 -0.7513869 1.7857627 -0.4897914 -2.9107916 1.8296962 2.1018038 -0.524492 -2.9908037 1.1843951 5.526926 0.6918056 3.3275073 3.0138407 3.5718474 2.6001928 2.4659379 -1.3217031 -1.3831854 -0.6011496 2.3358965 -2.4435658 0.81962925 1.8820999 -1.7243451 1.3862861 3.5462542 0.20615542 2.3219054 -1.1297798 1.8563988 3.791062 -4.7402773 -0.89454865 -3.386534 -1.1293089 -2.7630157 -1.2059809 -0.13397633 1.1994756 -2.4989939 -3.8823547 -1.2248895 1.1642143 2.176589 -2.7028046 -0.9436528 4.503022 0.06659728 1.9671222 -1.4942428 0.48663265 -1.1912074 2.3441756 -2.5408282 2.777252 2.2128248 -0.27936536 -1.8425056 -0.3165185 2.734963 -0.8105266 -1.3601068 -2.8813398 -3.0661001 -1.4364288 -2.43051 -0.069738 0.8402422 3.0159097 -2.2556665 -1.7970389 -3.2152114 -0.59048426 1.3346505 0.21947505 1.8792832 -0.40560368 1.9414464 1.5428882 2.7907462 -2.224364 -2.0110471 -2.4846869 -1.4739432 -2.4658227 3.9619708 5.2108746 -0.07073191 1.7418419 3.1427321 -1.3129587 -4.437051 1.6158693 2.5627916 1.3750211 1.2276226 -0.17864023 7.1518097 -0.5624621 -1.8668056 -0.70034426 0.16555896 4.572174 5.640841 -5.52456 -0.65742 3.2098238 0.46401864 1.2063186 -0.12275662 -0.9976812 -4.457007 -0.47491753 0.485584 0.58788735 3.5121477 1.4153227 2.5373847 0.109320365 -4.5702977 2.2160754 -1.1028166 -3.678583 -1.1226412 -5.495073 5.0142198 3.3417635 -3.8062594 1.3135788 0.44860023 2.9960127 1.5511295 1.6277863 1.6683928 -1.9607595 4.0431623 4.4587564 0.0029671192 -3.4046235 5.140179 -1.4025086 -2.9596736 1.7506989 0.063304394 -1.2962679 -3.5317554 2.744416 1.3500783 2.7944207 5.1477876 4.915757 1.547308 -0.3150829 -2.3396235 2.3228588 2.673072 0.33830258 -0.057229057 -1.6921315 -4.689824 -0.8864535 2.2289732 4.268123 -2.0522797 -0.5541756 2.2867808 0.5450487 3.065001 2.9043202 0.5826179 0.04724158 -0.37384307 0.5521532 3.556876 -0.356924 -4.5253944 -1.5188644 2.2596374 2.5769987 1.5357606 0.30104047 -2.9933133 2.173675 -6.0979466 -1.7543993 0.7338087 1.5857637 -2.4181626 0.12796764 0.9053631 3.546902 -2.4030375 -0.45444098 2.0777676 0.07317416 3.2107983 -1.517421 -0.3076344 -0.32734862 3.35584 0.6100385 -1.5677269 -1.6563264 2.2559657 -1.5445769 0.41223678 2.4269662 -3.147949 -0.9819102 4.553011 3.488796 -0.25287852 2.7343032 -2.3216257 0.42223072 2.7766328 -2.414542 0.88615143 -0.9369085 1.6143234 -1.573171 0.7611922 -1.1044459 -0.7942795 1.2534144 0.56649375 -0.40994564 3.8121097 -1.7463828 -1.0350685 1.3433388 4.917652 5.4295206 4.1266255 -1.0835733 1.0266647 -0.73979163 -3.4514852 -1.4345503 -3.6169703 -0.3737386 -3.3806562 -1.68958 3.2544532 -1.3709583 0.29537505 -1.325377 1.5094445 0.2233311 8.67083 0.8191123 4.2020655 -3.869871 -1.1822274 -5.0226417 -1.1977807 2.0448742 5.260328 0.9664201	(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tricarboxylic acid trianion and a 3-hydroxybutane-1,2,3-tricarboxylate. It is a conjugate base of a (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.
10412099	-1.5371476 7.777249 -1.4522392 -2.6629455 -0.14435151 -17.329107 -3.039263 1.6179144 4.642356 2.3372211 5.427492 -8.493985 -3.1755795 12.244763 7.2312675 0.1652376 7.5645876 -2.0482583 -19.054306 9.530938 -5.619444 -12.066214 -4.1676803 -8.007695 -2.263965 1.7765485 1.2260088 10.514338 -1.6878622 -2.8536093 0.38497213 -0.61423206 6.6778574 8.896532 7.5311594 3.287092 -0.50516874 5.412204 0.8279362 -2.5654109 -7.1000366 4.456555 -0.03985326 -5.8270874 1.0966008 -3.7630005 7.1535406 -2.341468 0.6868155 13.959235 8.17535 -0.97435284 6.619982 3.577688 4.4828243 4.3562384 -8.74001 0.5174683 -3.717127 -1.5640293 -0.23678775 -4.4809384 -3.470024 4.069626 -4.057373 -1.9223759 3.4865267 5.30781 -1.9624944 1.0873944 4.273628 2.015753 -3.6884782 1.8402969 -0.8436395 -8.398003 -13.964972 14.090363 7.7760606 7.9190035 -1.3904544 -8.432621 -1.6805071 1.0986041 3.17691 -3.7186773 0.8502195 -2.8008795 11.32083 -5.5534277 -1.4481512 -6.630641 -2.5680509 2.749659 0.5240529 0.06652698 4.7153077 2.0514705 -4.9429336 -2.07939 4.0513434 -9.823372 -13.166847 -1.6394669 10.087231 4.0448213 -3.1720195 -4.374645 1.913958 0.13267916 -6.686915 -0.44238448 -0.11266129 -1.8304998 13.025676 -9.013025 -0.2544816 0.27550954 6.922301 9.77043 7.7915606 1.2446321 -9.504568 -4.9027514 10.839264 -14.395203 12.000166 7.992524 -10.51706 5.590995 1.4298385 2.576645 -12.20518 4.7139263 20.153011 8.539037 1.3091135 -3.8415334 9.513327 13.203023 -5.9485455 -1.996043 0.7519316 6.5577655 17.13817 -9.623142 -5.848229 5.889466 -10.720367 2.9110277 11.780833 -2.328771 -16.581293 3.4022837 -2.8584464 4.320608 13.933431 3.1561487 5.0243583 -10.201572 -10.558387 1.8473338 -3.9997065 -3.5600982 7.9929934 -4.2852054 22.747658 7.4042506 -7.112105 -6.9142303 1.0234672 5.7160654 9.652635 -3.172856 -0.050990988 -0.9543484 7.694982 5.8914337 -4.6084743 5.7132764 -0.5140099 -1.3722047 -15.430299 -3.9711778 4.0113287 -3.6275275 -3.745585 -1.5325757 0.4371824 0.791467 7.1791697 1.0152466 3.4801283 3.5416102 -7.422673 2.069087 7.061378 -1.68628 -0.8641 -0.8782112 2.1464896 -9.002367 5.0915866 9.456615 1.4104425 0.17417008 -2.6044254 -1.5085201 4.869858 4.844884 -0.07386198 4.7663546 -3.0416646 -3.8015547 3.2547054 4.2267485 -1.7489097 2.210287 1.141996 -5.7186613 2.6233335 -9.577348 -6.0536785 2.6465874 -6.72345 -7.033376 1.6576546 -0.8919207 3.1063368 -2.8874984 5.244373 9.007274 4.9378457 -1.0104834 -5.3967924 0.032594413 1.4928715 0.7524997 -4.833596 -6.5405188 -1.7684488 -8.146029 -7.8863626 0.4204179 4.2565804 -2.099406 3.0235536 -2.528723 -2.8322072 -1.3515337 4.490979 9.028115 -1.1246557 4.172385 -0.8689516 4.0720496 4.1921735 -12.2926855 -1.4512295 -2.5005636 -4.4563036 -7.2955813 -4.031812 3.2718225 -8.409215 -1.1406035 3.5167246 1.7118458 4.545197 3.9132974 3.621606 -2.3274777 1.0601405 11.347843 13.723837 3.3976808 3.554544 2.0259893 3.5566216 1.5971626 -10.797445 -8.12884 -3.4830983 5.994618 9.32129 -9.823015 -0.9850675 -2.6303463 13.716379 3.4566455 1.774742 -3.0638638 14.419201 -1.5670128 2.4631536 -11.527987 3.4081755 -6.4761643 5.9942007 6.3890595	(2S)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid is a beta-D-glucosiduronic acid that is the 7-O-glucuronide of (2S)-eriodictyol. Isolated from the flowers of Chrysanthemum indicum, it exhibits inhibitory activity for rat lens aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucosiduronic acid, a member of 3'-hydroxyflavanones, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
86583469	-0.08990706 2.4802258 -1.5033681 -8.191093 -4.640999 -4.210892 -3.1454315 3.4161665 -4.004573 7.088462 6.4302936 -5.482591 5.178047 1.3603808 3.1797836 -5.679767 4.189858 0.23322394 -11.01475 -4.2867117 0.34854692 -5.360907 -3.2650337 -9.726533 -3.6859872 -0.42783353 3.4489918 14.956155 -4.7377634 -6.640409 -1.7841363 -0.82924825 2.7551224 2.9195886 8.478756 5.4974365 -1.1824942 5.197597 1.0290767 2.0995696 3.690523 -2.530943 0.053415 -5.870335 -6.7661805 3.8371363 -0.50002944 2.151331 -1.3228776 4.6088095 6.1201463 -2.581985 6.381825 7.48826 4.3731346 -1.9217138 -2.4655259 -1.1323004 -0.3581747 -6.234957 4.214333 -5.8322105 1.034677 9.463414 -4.6611347 3.721045 2.7586646 -2.0622852 6.7065682 -0.78320074 4.986566 4.3953314 -9.820405 1.4077945 -3.5075817 -0.37150073 -6.088796 3.041986 3.493078 -3.22741 -5.8133273 -1.0351106 -2.9416628 4.5579305 2.7561433 -1.0932817 -0.33819723 -1.7353642 6.230052 -1.6254945 -0.8275393 2.7306108 7.8023233 2.3298192 -0.13792694 -0.34001046 4.340018 -0.46937475 1.6471803 -1.3597046 3.321755 -1.2208285 -6.867903 -4.7288966 -4.2566795 3.985469 -1.940961 -0.5299307 4.7185707 4.4513407 -2.4598348 2.2016048 -9.589 -2.5538576 -1.7738411 -4.4476566 -4.260713 4.7538924 4.8756967 11.068158 7.4961996 1.4395356 6.8262076 2.8187313 1.2752047 -12.480377 8.13996 8.373923 -2.3436534 7.0928288 4.5738144 -1.4279218 -9.167152 5.8551755 8.424309 -1.07178 -0.9485561 2.272162 17.509481 7.8085203 -6.241318 0.698456 -0.90286404 6.686787 6.2939324 -21.19836 -4.062334 3.610866 -10.705669 1.9619033 -5.00361 -0.68806225 -12.575336 5.743147 4.0451746 -1.5502743 6.430358 10.170918 14.438642 -5.5334535 -13.414624 3.3623996 -1.3898176 -8.388051 2.3762777 -1.2404426 3.720312 9.727285 -7.0369444 2.323503 2.9986086 9.09708 -0.47173148 3.603461 -5.3214946 -2.684956 11.037133 8.442012 -5.815836 -5.7979193 0.4405069 -1.1276159 -8.271288 -0.058396347 7.2984443 2.8468597 -5.030645 0.8083536 0.30546385 1.9556779 1.8985659 11.164133 4.638126 -3.091558 0.8853403 2.0805736 8.133746 0.72871315 2.469734 3.8413928 -1.5548038 1.2964888 3.9498236 5.6509624 -1.619099 -2.950624 3.7138255 -3.2020938 3.1548822 1.0590497 -5.024584 3.6500456 1.0334362 -8.449851 5.716835 -2.8667104 1.3340095 -1.7581019 7.823325 -1.7344693 -0.1480432 9.260328 -7.640336 4.678972 -11.4899845 6.008061 -3.5812626 4.318076 -0.8637742 3.0217078 1.346896 2.4592073 -5.169711 -5.0022 2.5842519 0.89715666 2.8951595 -4.847654 -5.723242 -7.2108245 -1.6476632 3.4682305 -0.81277686 -2.4545312 -1.5638236 2.3400798 -0.503328 0.17836207 -4.4233847 7.0202785 4.5138607 -0.89707756 -0.17941609 1.5140967 1.5996138 -3.3191168 5.506415 -5.317118 -2.8990488 -2.9089072 -2.0854793 -10.819862 -3.4536011 0.15419443 0.29716966 6.1921177 5.0432587 2.4956648 4.338657 -3.6803255 -4.6091485 -1.7406052 4.257033 3.976016 0.86925143 7.5368404 -1.4918687 0.41227424 2.974714 -0.015248045 -10.13509 9.372855 -4.4264035 -2.075599 5.4504128 -1.6506454 -1.3086238 -1.2866801 9.068348 7.1003 8.585627 2.220124 5.2708917 1.9255974 -0.88033706 -6.799538 2.4261415 3.5235574 4.609419 2.8082862	(2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of (2E,6E,10E)-geranylgeranic acid. It is a diterpenoid, an alpha,beta-unsaturated monocarboxylic acid, a methyl-branched fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (2E,6E,10E)-geranylgeranic acid. It is a conjugate acid of a (2E,6E,10E,14E)-omega-hydroxygeranylgeranate.
21592283	4.1658297 7.8758507 -3.6260734 -3.784792 -7.499916 -6.249576 -2.9366038 0.08104291 3.0975585 7.9068184 7.9894185 -10.269423 -2.5187361 13.671661 2.1350331 -2.3700793 14.027324 -3.002708 -13.847099 4.9390097 -4.495378 -14.8924465 -6.5703344 -1.173429 -8.211074 2.4353294 1.2268578 15.87854 -2.087551 -8.847516 0.2901551 0.8804175 -1.0965364 9.024662 11.278018 2.839679 -3.0628746 5.66633 -6.972724 1.0167413 -5.515237 3.200843 11.578501 -7.4693384 -6.3981786 -2.6049483 1.704106 0.08382094 -0.91755927 5.692465 7.3231297 -4.4083586 6.240668 3.3743386 2.9179657 8.779158 -0.50079775 5.0253263 -1.4834709 -2.2264793 6.6433053 -7.483226 -3.5855272 13.109686 -5.2846537 -2.7605515 6.0384817 8.838068 0.59061944 -4.2601767 -4.1134715 3.2224622 -11.06977 -1.5551977 4.0667458 -5.6619854 -2.9265943 11.621683 6.0593977 7.135343 -2.803716 -3.1463306 -1.7801723 9.015397 2.573575 -5.5938344 2.8565757 -4.4711423 13.085105 -6.095443 2.9293356 -1.5530703 -3.1689935 1.5000806 -2.384365 7.335198 1.9510267 5.447257 -6.0422473 -2.9149742 2.2518353 -12.1950865 -9.525964 -0.06818152 6.447 6.015398 -7.541993 -7.927648 -4.037186 9.053382 -10.480162 4.008057 1.0571901 -3.3206162 7.192553 -5.945318 0.18817711 -2.2550287 6.081223 11.028601 5.2431498 3.167809 -6.0244265 -2.6936727 9.147223 -13.477136 12.2414465 4.217853 -5.016963 8.857855 5.148872 0.57500374 -10.04727 1.6162655 13.300652 4.5084815 4.1719365 4.6760817 13.053097 11.398555 -8.137513 -0.5322263 -1.3699073 5.8184958 5.106523 -8.780403 -10.52006 5.413313 -6.166253 -1.9054582 -2.3041704 -4.198243 -13.407525 3.628225 3.6571865 -3.2801824 7.4127817 5.307805 7.8048644 -5.8657694 -6.433075 4.3144135 -5.985845 -5.346121 -9.864371 -0.55615747 12.933281 4.3729286 -8.941156 -5.2807493 1.0552168 8.794422 1.8118393 1.5835865 -3.6846957 -5.2944927 1.9989969 9.782256 -3.5151095 1.3963102 -2.6286383 3.2247188 -10.113529 -0.3079573 4.6892495 0.5659741 -8.284321 4.4697948 4.070366 3.5592623 8.05955 7.7362947 4.6839237 -6.9070187 3.7094786 1.2211325 9.872129 0.5333971 1.8341376 2.7290747 1.3085027 -0.3303627 5.672024 11.0802965 2.7937772 4.161022 6.4357023 -1.6622101 5.691746 6.0084486 1.896084 2.2053826 -5.7208176 -7.967367 3.9077594 1.073133 -0.88224757 -1.4956018 2.5117278 1.6426508 3.0926583 -6.7694707 -5.743087 2.1671183 -4.246348 -9.188682 -1.5328603 2.5464704 -0.0070823506 4.54089 2.646632 3.7405777 2.351017 -5.028929 1.4454775 2.2914271 6.209633 -1.369998 -2.905076 -10.944105 -5.5621734 -0.2029956 -7.6055694 2.537137 -4.4592395 -3.1933115 -0.6610061 5.1896105 -3.6917422 -6.652139 4.887378 1.9014158 -5.791452 1.5972233 -0.62489223 7.4335594 7.9408894 -3.829127 1.579494 1.0648937 -6.6349773 -2.3309119 -6.3734975 2.8749378 -4.467473 -2.2293563 4.579581 -1.0782744 5.030078 -4.7110243 1.8032324 -2.8122633 -1.4064724 12.253591 8.071247 1.513442 -0.62968075 3.0386748 -1.4219649 -6.9000216 -14.248871 -3.532946 -0.046345904 1.5007831 3.0636685 -6.860543 -11.012163 0.62036127 13.431257 4.3672 6.043333 -2.721672 17.053703 2.266786 -6.1448708 -16.048637 3.5460825 -2.9088705 4.1195107 7.8834743	Lucidenic acid N is a tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antineoplastic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a dioxo monocarboxylic acid and a secondary alcohol.
26249303	-2.1155918 5.5146174 -1.159967 -5.260132 0.26645613 -9.8067465 -8.51367 2.6035285 -5.5076065 3.0750818 11.0741825 -8.667681 4.658275 11.3269205 8.18004 -2.1270623 5.9205313 1.5131235 -13.583279 6.543921 -4.2943544 -4.264768 2.1088517 -9.999897 0.4432017 -2.1669745 1.6534507 12.40157 -3.5758247 -3.512138 -1.507756 -2.4991283 4.410816 3.3858519 1.4904954 6.215144 5.0877385 2.5473607 0.9381991 -0.3169906 -2.8210273 1.8588247 1.2081518 -8.043415 -0.91369367 -3.6727643 9.409909 -5.608048 0.3564507 5.3414416 8.8634815 0.53608495 2.9317129 4.151094 -3.5539045 0.15951182 -7.487929 -5.177319 -5.0217853 -1.1213883 -2.987569 -1.2446142 -1.5051807 3.924449 -0.35331625 1.1175935 -0.9874388 0.87516963 -0.7427124 3.8514633 2.8856559 1.0494742 -3.9917974 1.2527082 -3.4440823 -4.1199017 -8.570987 11.343626 9.098895 10.612026 2.1810648 -5.3882847 0.655918 -0.13905084 -1.5539962 -2.6313343 -1.4035137 -5.280658 11.519803 -2.4596758 -1.6331277 -7.6525173 1.9957229 1.149754 2.187035 1.8282613 0.8093035 0.15904573 -9.251953 -0.5857849 0.27808046 -7.3301997 -8.7411 -4.0745234 3.5603871 2.9999983 0.8257497 -6.9127283 3.8597033 -2.0121796 -2.8973114 -4.861796 -7.4141636 -3.7530487 7.5953074 -5.381768 3.7047777 1.7330438 0.856478 8.652272 4.261523 -1.2219236 -5.0709577 -2.459027 10.782056 -10.217584 5.534865 6.365669 -3.0361488 2.043403 5.961932 -0.18223226 -11.773839 1.1451858 9.781772 5.733061 -3.8455813 -7.502651 4.0850153 8.29645 -3.8416862 0.2976381 -1.7758948 5.48612 12.542821 -11.803569 -2.2520008 0.6769661 -7.8425565 2.1593678 11.159072 -5.9244947 -17.87607 4.0283566 -3.2631116 2.4726882 5.0463185 0.6366773 1.855022 -10.660274 -4.8304186 0.7068135 -1.5193187 -4.4945555 10.003729 -2.901903 13.547859 7.356465 -3.3602314 -5.617771 -1.2503335 2.14452 8.197096 -0.60926807 3.489223 -3.0909405 6.576062 0.27666333 -8.126024 0.6496259 10.0206 -3.087356 -10.076058 -4.198969 5.4245825 -2.02348 -9.782915 3.321965 -2.707557 1.7345378 7.3539863 -0.8835232 1.1761956 -2.179002 -6.7512827 0.07929063 6.7072372 -3.170557 -0.32188866 -0.8867113 1.9572192 -11.15754 3.6194458 3.7756572 -0.84646827 -1.63088 0.93112373 -3.6944723 8.93105 2.830884 -2.2203226 9.443911 2.9255488 -1.1174566 5.92225 -0.062583834 -3.060039 3.6148298 0.6919873 -4.400114 3.752903 -7.255769 -8.808426 -0.64113045 -9.797701 0.83100986 8.1593275 -2.3856647 1.5355214 -4.557041 4.9737515 11.789676 2.419615 -3.1095057 -4.0885677 -0.79858315 -4.5384154 -0.9466574 -0.29489365 -3.0998545 -0.08098845 -5.705667 -4.0430303 -1.0778476 1.3634393 -1.1825676 1.8595694 -0.29624307 -3.9580836 4.8583956 1.3646044 8.816528 4.1878223 -0.83234525 -5.361864 -2.2146013 4.5231004 -7.303172 0.89746857 -7.726596 -1.062397 -7.4811544 -8.194607 3.2872517 -8.544239 0.26717383 -0.42586488 2.7730381 0.9263977 5.664402 3.6413794 -3.9175973 2.5600665 12.261343 8.97349 -3.9741814 4.8695154 8.93048 2.578801 -1.1537228 -11.891576 -6.9248796 -8.294277 8.143986 5.9816246 -4.386316 7.7901173 -0.6301957 6.93867 0.5394602 1.6418935 2.7459908 6.5657115 -2.1022508 2.8309913 -4.361656 2.9794593 -0.76412094 2.9228687 5.8358684	2',4'-dihydroxy-3'-(2-hydroxy benzyl)-6'-methoxy chalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', 2-hydroxy benzyl group at position 3' and methoxy group at position 6'. It is isolated from the aerial parts of Ellipeiopsis cherrevensis and exhibits antibacterial, antimalarial and antineoplastic activity. It has a role as a metabolite, an antimalarial, an antibacterial agent and an antineoplastic agent. It is a member of chalcones and a member of resorcinols. It derives from a trans-chalcone.
2724505	-0.93734413 3.217793 -1.1341735 -2.959716 0.65768975 -4.7535686 -2.8370101 2.9416323 -3.6243603 1.4114182 1.9098268 -4.56164 0.47260958 1.666089 0.28809744 -2.2123876 -0.26451233 0.4157431 -4.9401345 2.5970452 -3.8101566 -1.9361796 -1.1560615 -4.5616255 -0.31459174 0.71711814 -0.22544587 2.3599024 -2.0196702 -3.4229617 -1.3132309 -0.9747181 1.5257185 1.742655 0.5001052 3.0800114 0.7458122 2.038206 0.021192737 2.5659106 -2.456798 0.6444618 1.2963951 -1.6200801 -4.324338 -0.5723424 2.1436143 -0.49397036 -1.8959137 2.018117 3.4313874 1.1304938 0.19767916 1.6318359 -0.6889405 -0.6847478 -0.48891088 -2.3397021 -1.8753145 -0.63777065 -1.0258929 -1.8793023 1.8346628 3.5288303 -1.2676417 3.165265 -0.42571306 0.40599146 -0.57059306 1.5792629 0.28479367 2.8171 -2.6650102 0.6402625 -1.6562252 -0.78388894 -1.3615314 2.6558688 0.8912275 4.199163 -1.0432394 -1.8084347 1.0781695 1.1478407 -0.31761792 -1.85323 1.2898647 -0.12707226 3.6032176 -0.042905748 -0.4199013 -2.1731222 -0.126367 1.1512833 0.05832331 0.76778346 -0.6989608 -0.5742386 -4.020617 0.27014178 0.04816694 0.39883643 -2.1994295 -2.4690995 0.45841408 0.2205071 0.30009237 -1.4019842 0.37876177 0.47184744 -0.9621532 -3.0043266 -4.058635 -1.097571 1.9952352 -2.418251 3.4650958 1.7032511 1.1713643 3.614705 0.44257745 0.30910555 -4.2342114 -0.6546273 3.2416842 -3.5600963 2.6628866 4.4905367 0.2182827 -1.1265244 5.0076094 0.7199566 -3.2936113 1.4588692 3.8040233 0.9309025 -2.0975904 -1.8027126 3.6625707 0.36996078 -1.4802169 0.78106916 0.76954204 2.7954319 6.8694587 -5.233296 -1.5446545 1.7442042 -3.5222707 2.1336112 5.0568495 -3.503026 -5.998994 1.2589608 -0.98380476 1.2791556 3.07486 1.3043187 1.9331443 -3.2427728 -2.1765234 0.09444867 -1.5395647 -2.7632885 2.0498857 -2.3005588 6.823868 2.0783808 -1.270074 -1.0724868 -0.5676024 0.4765712 3.069039 0.05033301 1.2436055 -2.5890694 5.9994845 0.92020226 -5.805749 -4.1153874 5.4411645 -1.1070431 -4.5266433 -0.48173624 4.0622663 2.4748015 -3.4208944 0.50854945 0.4974296 1.0740584 4.922188 1.0601709 0.2678648 -3.3908803 -2.7888486 -0.003628388 1.3657604 1.6276671 0.5303656 -1.2740664 -2.463997 -4.1671953 0.7731881 1.3984067 0.30961034 -0.6365291 1.7407134 -0.75068146 3.887146 2.1329322 0.17460875 3.3777192 0.6978787 0.16805908 2.559049 0.37872928 -3.409301 0.8391279 2.0247364 -1.8345761 -0.0531912 -2.394379 -3.6898174 0.21905671 -6.5725355 0.81038487 0.54956806 -0.10943239 -2.1042337 0.22240391 0.60748374 4.971258 -0.70360553 -1.6514461 -0.4376081 0.27242118 0.3599037 -0.29405466 0.54153466 -0.66198087 -0.043285802 -1.8198975 -1.2019503 0.29286265 -0.12831335 -2.6817176 0.46209374 -1.1516302 -3.1887608 1.3830516 2.388571 3.4428189 0.54879063 0.24715628 -2.387021 0.3659264 3.5846918 -3.6132843 0.3533344 -2.1384287 -0.8718354 -2.4284852 -2.5256026 0.9300488 -1.1955214 -0.55784047 1.0031123 0.59599996 1.806039 1.0542936 -0.7164071 -0.5460835 1.6859448 3.8486555 5.5612216 -1.4471438 0.43027952 1.8429158 -0.68484753 -1.2360742 -4.230876 -4.058855 -1.8980904 2.687477 3.5595362 -1.5326904 2.9870489 -0.076019585 3.116148 -0.54633033 3.6637957 -0.17463142 3.3093135 -1.7578053 0.12601888 -3.3252447 1.0607902 0.14625382 1.328242 3.06313	L-homophenylalanine is a non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain. It has a role as a bacterial metabolite.
10073778	-2.6059365 7.5829854 3.9386783 -2.4276252 2.3451898 -19.324457 -0.6524895 0.84876573 9.193409 4.0052676 1.5564042 -7.8440995 -7.1984034 11.214894 7.503234 -2.1705027 6.463043 -5.5357714 -24.612396 11.070507 -6.591746 -14.215354 -8.48505 -8.214951 -7.2427197 2.2218451 1.7108406 8.756193 -0.649467 -4.9522905 1.0089772 -1.6451266 4.058067 8.506427 14.979139 1.6024734 -3.4084823 10.132342 1.4134893 -0.8713418 -11.112718 1.8751485 -0.76578355 -1.525088 -2.6140544 -0.5837407 3.1406257 4.162194 0.11708768 21.208544 7.9749017 -1.7971447 8.850535 1.2375928 10.5738 0.9685887 -6.1969104 5.42203 -3.58257 -2.2248974 0.7815278 -7.935301 -0.35260195 5.569503 -3.7140527 -1.3161229 2.4743607 3.0508356 -1.796666 -4.7070265 2.0184858 3.9284995 -6.8060675 5.0384817 -0.7276203 -7.1722255 -15.127693 13.917477 0.9757384 4.5102715 -5.789326 -7.690428 -3.4803116 0.96075445 4.127068 -1.6096302 8.154863 1.5298041 10.652265 -4.9170604 -0.7545652 -2.9406128 -0.2213463 1.0607698 0.34802872 -4.458248 7.105857 3.0395353 -2.8439565 -2.0812922 8.440447 -2.3079283 -14.128359 -1.620769 9.6522045 4.972643 0.061530054 0.11981684 2.8574967 2.997232 -7.8399777 4.0536647 2.2715082 -2.5590513 15.623882 -9.980306 -2.3688715 2.7568412 9.056035 9.755074 10.263823 3.2842007 -13.964548 -3.7618244 7.7154913 -20.13681 14.082507 9.112832 -11.655978 7.2311378 1.5287391 2.6914718 -12.000273 11.662655 21.847166 7.0699906 3.8666122 -3.9980032 14.717752 13.198482 -9.875238 0.6020374 3.3352323 4.7111363 22.981092 -9.784277 -7.8981385 13.834594 -14.144807 4.0680118 12.824958 1.5742936 -12.893347 3.6632407 -3.2852468 7.9854164 17.627872 9.690752 16.064913 -6.5537486 -15.841344 1.2814013 -6.937278 -2.7371957 9.114216 -2.9360433 28.590918 7.3094864 -8.312069 -1.1339142 6.78731 10.187198 9.404211 -3.8942573 -1.7627618 -0.0567839 12.740076 9.353111 -5.6091437 -0.8307759 -6.2482367 0.6492083 -12.63179 -1.7559385 3.6683617 -3.803771 1.4039406 -5.9689307 1.8465242 0.14523664 8.640944 5.148514 1.4831547 5.420694 -2.747912 6.8290772 2.4810443 0.83378303 1.7311904 0.7789345 0.7238607 -4.8156466 6.054436 12.204263 3.7537644 -2.2876723 -3.851346 -0.20084257 1.5808959 8.176955 0.59200644 0.37720144 -6.4888735 -5.151535 -3.390635 6.742733 -3.604755 2.5746787 4.596682 -7.9279103 -1.1849222 -5.2053685 -2.5606894 7.5461187 -7.080471 -8.807237 -5.6742525 1.0137365 4.443545 0.736242 2.1242104 5.597003 3.4977527 0.45229042 -4.249913 0.9806065 9.915945 0.46518102 -11.138678 -5.6165767 -2.3856723 -4.50013 -2.0588675 -1.9103007 9.038377 1.3963919 1.6799563 -6.31306 -2.4544392 -0.054408163 3.472943 5.776924 -4.1614356 5.148652 4.7149196 6.603387 1.0723484 -16.192003 -6.1526914 0.41214797 -6.186561 -7.5056705 0.108393505 0.5501971 -0.4087868 -4.1779137 6.5397263 3.8173351 7.9175835 0.6757983 1.1303219 0.3379992 0.31501994 4.365563 16.98917 11.993155 0.7500119 -4.003488 6.893972 4.9864917 -1.784737 -6.771144 -1.393547 1.1980603 11.846289 -9.394743 -3.0701904 -4.1130767 13.506114 3.9012535 3.3117993 -3.351532 17.072918 -1.243185 5.500473 -13.033537 0.0002271831 -4.759682 8.081711 4.9702563	Scroside D is a disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of catechols and a disaccharide derivative. It derives from a hydroxytyrosol.
9546969	6.1374846 11.75716 3.9687328 -12.521502 6.4248543 -11.882257 -5.4821706 13.25079 -7.99784 6.5908284 11.425816 -15.458193 1.9257047 -6.7658844 -4.6788497 -7.633343 -1.8017696 11.7191515 -19.992264 -0.068283595 -11.585807 -7.142906 -0.8261146 -24.69571 -6.2072563 13.924301 -0.7370753 16.880539 -12.521309 -11.090476 2.1224227 -8.905468 -2.285559 11.653345 14.274433 10.132814 -10.071502 28.612211 -4.060528 12.388647 -6.467082 -15.344688 -2.9236395 -7.4159217 -21.747774 -1.2055945 -4.479019 7.404311 -1.2060213 12.637779 15.344566 6.5301666 10.88338 11.059774 10.939681 -15.352379 3.833177 -4.2232537 -1.518412 -7.9690194 -4.706379 -20.656391 4.968744 25.603653 10.56809 1.7686276 -0.5265844 -3.458992 9.366987 -1.0580719 -0.8760132 -1.3615117 -12.018242 13.40315 -4.6636972 1.3804557 -5.0254607 13.122623 2.923556 4.887335 -13.9005575 -4.421171 -0.28991294 12.756482 3.7427423 -0.39038473 9.467609 8.790242 25.63243 -12.710079 4.164314 12.645365 10.946063 -1.9478319 -0.9598905 -2.5205028 7.1297207 -3.3037684 13.681719 15.222406 12.766551 11.195469 -10.056889 -1.6131977 -18.81421 8.24645 5.8986235 0.34933782 6.9876094 20.763914 -9.8979645 9.62682 -16.572466 -1.9381129 4.9334736 -0.61023396 -3.70158 5.844868 12.40465 16.970572 23.118586 7.295953 -18.275343 -1.4955401 8.049282 -29.996698 17.531424 22.02811 4.3861775 15.095608 23.462862 -13.158278 -9.042118 12.032786 16.860998 -4.052226 10.070798 7.6554627 27.956444 1.6542745 -13.1419 1.6746165 -0.96820205 9.823536 24.158596 -30.451052 -10.077448 25.923384 -18.794249 4.504029 9.766916 2.1321828 -13.711251 4.6184974 -12.201005 9.885669 15.594366 23.83279 30.968874 -2.8675349 -21.264816 2.991398 -15.59483 -14.605727 15.430432 0.2821447 16.045794 18.524837 -11.7568445 14.4630165 11.322536 18.263803 -1.7972733 0.7080069 -5.5853124 -3.6338491 29.959562 10.773534 -23.524572 -25.874222 2.4463444 2.4480107 -9.708513 1.8718686 15.512327 10.056572 -2.0593865 1.3075246 10.625998 16.331202 6.226542 26.904242 -4.292262 -1.6796932 -2.7199078 2.575273 2.5189538 13.972611 7.919783 2.9708078 -17.70151 -3.8780713 8.781991 9.661312 5.1035185 -13.263955 1.3737278 1.732373 -0.114041686 4.7961335 -9.2707615 -3.0941846 9.54328 -17.742325 -0.9681216 0.3344921 -14.278429 -2.353764 20.284285 -5.513973 -7.8085785 10.19968 -11.271863 10.625839 -36.64998 2.3172429 -11.360702 1.1359506 -12.652288 13.404764 1.1698055 6.501285 -12.90642 -10.322411 1.3575734 3.015894 25.952383 0.44861788 -9.1288185 2.2494576 -0.42674258 -4.675569 7.413429 -5.6167765 8.604882 4.6816916 5.293905 -5.4735384 -5.977571 14.265513 11.909309 -2.312611 -2.0000582 1.7781126 3.0182416 -4.2325797 10.48075 -19.10993 -12.598702 -7.7152505 3.9822383 -11.760425 0.0008259248 -10.005283 15.34907 -2.5177288 0.97555214 -12.407509 14.313903 -7.6471095 -10.882358 -5.491831 6.0174813 1.8359107 5.336721 24.424665 -9.517404 -14.343876 13.824802 -6.379309 -7.2085547 -5.7176676 -8.283105 -6.0289745 17.928854 5.4503136 5.1293473 -4.077201 12.064733 8.254518 17.678143 3.4333358 13.248354 -1.6249331 9.318347 -15.754984 8.684122 -0.3076889 8.450188 12.559815	1-hexadecanoyl-2-icosanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl and icosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a hexadecanoic acid and an icosanoic acid.
70678675	-0.8854329 3.8700638 -1.2506462 -4.3488665 -0.73333114 -10.046944 -4.338094 2.8983738 0.1156584 2.9934702 10.005894 -9.338558 1.6548707 10.493441 8.178533 -0.61034197 8.159802 -0.22791523 -14.588709 5.022793 -3.4683425 -10.49102 0.48546088 -6.980458 -1.0136204 1.0911791 2.437541 12.115437 -2.5090418 -5.0805335 0.0038956888 -3.1889563 4.194831 6.3591385 4.9672084 3.7061806 2.9353452 3.612052 0.3327902 -1.4500742 -3.4771037 2.0618606 2.0951467 -8.507939 0.70807624 -2.0539558 6.050047 -3.0683513 1.4528844 7.856729 6.8453383 -1.0704432 3.8211877 3.258614 0.24475104 4.2214603 -8.862396 0.16124676 -1.3180498 -1.3910972 -0.35017812 -2.9751966 -2.2452006 4.4829454 -1.8710523 -1.9252336 2.9821033 4.36426 -0.5766673 -0.06734207 2.3630848 0.5189596 -5.180021 0.8886525 -2.1672816 -5.54375 -9.23896 11.015742 9.118057 8.123139 1.2938739 -3.920759 -0.7421833 1.2180053 0.75209993 -3.0750177 -1.6843115 -4.0994015 10.197478 -3.4437642 0.030981526 -6.345495 -0.08124154 0.49512064 1.1214579 0.83179295 4.0460267 2.388988 -8.130554 -1.6612083 2.9790702 -8.576762 -8.874836 -1.4646606 6.731813 3.4334981 -1.6706665 -5.4071226 3.0019543 0.08449069 -5.2127395 -0.5691876 -2.5013568 -3.2471719 8.977831 -5.317254 0.8996549 -0.280342 3.8285654 10.018131 5.729169 -0.849541 -4.1923203 -3.379574 9.431107 -10.710924 7.4945326 6.587431 -5.842091 4.037388 1.3091891 0.46329963 -10.22676 0.83629304 12.123863 7.214812 -1.1803005 -5.013851 7.12629 10.028926 -3.4688776 -0.041314643 -1.4605172 3.621098 10.922952 -11.24946 -4.9303136 2.1131968 -7.693518 -0.07772853 6.453431 -3.3294878 -15.197959 3.6701555 -1.5306005 2.1682062 6.397898 1.7132901 3.1102827 -9.215758 -4.627168 1.6662554 0.040388808 -3.9151776 5.8728456 -0.95741206 13.761776 6.720484 -6.4216604 -6.5188293 -0.00906257 6.3687906 6.270731 -0.74582744 -0.07362692 -2.3793352 4.142991 2.6189005 -4.147336 3.2962286 3.0510607 -2.9735596 -12.283676 -3.9090889 3.7046306 -2.476533 -8.872651 2.0033479 -0.9299521 2.2738607 6.888415 0.8183852 1.4339037 0.3331246 -2.5837812 0.48014584 8.019802 -3.0833933 -0.017746888 -0.28675985 2.4219697 -6.597469 2.999199 5.4254446 -1.8670224 -1.6934088 1.0866536 -3.6411672 6.809951 2.3675413 -1.4917246 6.698916 0.38908488 -4.7478423 4.2016296 0.67037624 -2.049655 1.936603 0.59101516 -3.4837432 3.2665608 -6.9739375 -7.9843154 0.16679472 -5.795731 -2.0199473 3.2977269 -0.3239668 2.3583121 -2.656684 5.925882 10.379633 2.882753 -2.4457145 -4.2213693 -0.71058375 -0.86276394 0.04377997 -3.5574458 -5.810661 -1.0831326 -3.5434399 -5.373088 1.0292808 1.7668447 -1.2901167 0.640203 0.516981 -3.9564176 0.45114547 2.6685362 7.844203 -0.25201172 2.448344 -2.8814359 0.62007284 4.3704042 -5.880886 0.01600857 -4.739633 -1.5456189 -5.9717684 -5.9916525 2.2778168 -8.015784 -0.15697002 2.670414 1.3283596 2.1954994 2.352711 4.033512 -4.634697 -0.18795326 12.080247 7.4334316 -0.6425468 3.7595003 7.861484 1.9307848 -0.30243668 -11.096213 -4.39015 -3.58111 6.6099577 5.865121 -5.4691014 0.44636297 -0.887906 8.536939 4.389471 1.8201298 -0.5189713 8.931889 -0.31590295 0.16238387 -8.009103 4.315527 -3.3888156 4.4561515 4.6078806	Abyssinone C is a chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
62935	0.860698 9.441958 -4.5395966 -4.5241823 2.059479 -4.1002765 -14.21117 5.9552703 -5.7135596 2.4211104 7.421612 -8.973143 -2.934787 11.779738 -0.3070451 -2.2241077 6.2997885 3.6627822 -8.942617 5.761256 -6.613165 4.4965987 -6.51796 -8.735442 0.22401947 -0.8941637 -0.94688773 9.351946 -5.1530457 -5.44303 -0.977052 -0.26649615 2.407486 5.861483 -0.43487978 2.7863545 6.7667875 3.3103848 -1.7861427 -3.4875832 -5.03515 -1.8853849 4.5366087 -1.8683841 -6.252701 -0.91010207 8.508825 -8.602689 -0.2838808 -1.1521772 6.8176484 1.3610317 3.5312493 0.2182174 -5.5595264 -0.07385471 -4.515277 -5.9919662 -7.659573 -1.9171065 3.1646383 -1.7078784 -0.14917687 5.6732273 -1.1129365 1.8450809 -2.8993356 0.07946056 -0.72638583 4.6583943 0.9639945 1.2852732 -1.2465813 0.2697612 -2.2994733 -0.7405797 1.1996597 9.797465 9.870644 9.28488 -1.0040555 -6.4447217 2.3191323 3.9035025 -1.3214413 -4.5622683 3.9470925 1.5738807 13.59968 -6.3425484 -2.8696308 -7.1351767 -0.017582228 0.14615756 -4.209367 5.0624995 -5.9518075 -0.9829976 -6.38909 5.107472 -2.9516892 -4.023251 -7.784521 -1.4601337 1.8117454 2.9977064 2.5730264 -3.080735 -1.0993552 6.5697675 -1.3757113 -4.0902762 -4.6480713 -3.642878 10.48813 -5.6361237 0.9349422 3.0110447 2.6885302 7.0056295 0.8267259 -3.5622613 -7.297316 1.6815032 6.737789 -6.7347846 8.746109 7.9056478 4.068356 5.1039453 6.3490767 -2.015878 -12.827741 6.9236298 10.7639475 2.3944817 0.48394802 -1.6366225 2.0845149 5.6549315 -1.9998085 0.56478107 4.5134077 4.040566 9.996878 -5.184537 -6.487108 8.736139 -7.048864 1.5041431 10.198775 -5.5010266 -7.272236 0.25633764 -3.802062 0.0143452035 3.5288186 2.5011716 3.528592 -5.678663 -2.021194 -3.559859 -13.949028 -3.5526755 2.6279306 -8.6781435 15.624443 5.0776134 -2.7783215 -2.2866588 -1.8320456 -4.9128876 9.574347 -3.047248 5.0481377 -3.5063133 2.8975573 -0.38463584 -8.758128 1.0737298 9.394671 0.67067057 -4.0524297 -1.256443 6.70024 0.5865248 -4.833562 5.425011 -2.8254464 1.7364528 12.868184 -3.2428665 0.56878436 -2.7423205 -6.6218247 -1.3642554 -1.0596423 -2.5675943 0.019900355 0.9523431 6.0519905 -9.296712 0.20722713 0.9216835 2.9730294 4.730144 3.3966277 -5.0339594 5.722606 4.2861686 0.34405738 6.076592 4.7860403 5.135469 6.8991833 0.49661636 -0.6512047 -0.18374908 -5.6487193 -0.91434616 6.6506786 -14.119933 -7.636045 -7.733517 -9.3288 -1.2468055 3.9612885 -7.5108986 1.6157253 -2.7573826 0.51848364 5.747741 3.1984801 -0.77257186 -1.6591675 1.3617167 -1.0807649 3.156718 1.4387122 0.09589271 1.3772182 -11.6913805 -9.11794 0.5119692 -3.802687 -2.7353127 6.281253 1.9575292 -8.2532215 2.6842055 8.714092 7.727347 10.274544 -2.0979555 -7.736807 0.60008144 4.618986 -5.9282746 -0.77196664 -9.664192 -1.1510714 -1.1709831 -7.3075433 6.00723 -6.6800075 -2.794415 -5.2629247 -0.5482688 1.8192004 6.5164056 1.2112958 -2.859572 0.38164285 7.9048886 13.980798 -6.1782002 -0.90573674 1.5945687 -6.975454 -2.3117685 -10.254136 -6.602889 -7.167049 4.3016896 3.6084502 -1.271814 4.1297064 -2.9994097 1.8627868 -1.1387764 0.48237658 0.2335484 9.932758 -5.7774954 4.1454105 -5.9394794 1.396897 2.273256 -0.48395103 3.4096491	Trazodone hydrochloride is a hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride. It has a role as a serotonin uptake inhibitor, a H1-receptor antagonist, an adrenergic antagonist, a sedative and an antidepressant. It contains a trazodone.
73341	1.162834 6.368671 -1.5631353 -3.1024837 3.6149616 -1.2498543 -7.312594 4.337371 -3.1664643 4.1123705 4.809132 -6.1856565 1.6337675 9.466733 3.3107839 -4.7790885 1.1850214 0.52473897 -8.681513 2.0499847 -3.3297827 -1.5271207 -3.2904754 -3.7526755 -1.7549071 1.5363673 -2.7657135 4.7523265 -1.3846369 -6.2180862 0.16839859 -0.3362986 2.020169 2.8320038 3.2574432 2.4002385 1.7741588 3.724552 1.425912 -2.164879 -2.4834433 0.0517883 1.0741036 -2.6921813 -5.1810393 -0.05562358 5.4126487 -2.6859665 0.96469647 -0.22703013 4.5082955 -1.4409575 2.8548193 3.0839975 -0.8686086 -1.8207588 -1.0087755 -5.444204 -4.189559 -2.334266 -0.13057123 -1.9345939 1.1440501 2.7473216 -0.9140766 2.3105063 -3.7262838 -0.88560665 -2.3633194 2.6778307 -0.40858805 0.52612567 -4.8215394 -2.5812037 -1.4930056 1.6160672 -4.1137147 4.74709 3.7333891 4.8177233 1.7675874 -1.881731 2.504369 2.719175 -3.4369686 1.6282277 2.9863634 -1.4299998 5.627149 -2.7487757 -3.128272 -3.4648294 1.9653854 -1.7935505 0.110011764 1.4738599 0.6679527 0.72345465 -2.4976585 0.38733953 -0.59932655 -2.7371933 -3.5364192 -0.16683626 0.03890615 1.0402143 4.00429 -2.5613046 2.0193257 2.9403274 -2.0331523 -1.1960834 -5.61834 -4.793857 5.5631313 -0.98551595 4.9438925 1.2048349 2.9128218 6.092768 5.171495 -2.34466 -5.5169287 0.7521848 5.7517514 -7.5362854 7.8935423 2.886383 2.1641736 3.9393263 5.756179 0.15315369 -6.5686593 2.4809053 8.3376875 3.1018531 0.11376536 -2.6050575 5.508545 5.720032 -2.0752518 1.1400076 0.85759723 3.3344483 6.9235315 -5.7611914 -2.3765078 3.9077146 -7.810679 2.0156164 7.054928 -2.7416077 -11.761978 0.23828961 -3.4893124 -0.24505669 3.4281092 2.5197494 4.414034 -7.052266 0.007921666 0.3742647 -5.5527763 -3.5638108 4.588644 -3.9581323 8.094873 3.6734207 -0.1403853 1.2425921 1.4279753 -0.8520652 5.4543495 -0.032252863 2.4107075 -1.5539665 3.9185293 -0.23784278 -2.027133 -1.8624804 4.218134 -0.41885045 -1.6496162 -4.8622274 6.1223087 -0.87540936 -5.919016 2.7578015 -0.63339645 -0.41367972 9.93311 2.2688842 -2.5307283 -1.3111957 -3.0875788 -2.6487563 -1.7307992 -1.5037531 0.84476525 -1.4396186 2.786397 -7.0564637 2.2322228 2.9377105 0.035458077 2.1916707 0.74229187 -3.7843273 6.9426947 2.833815 -1.5557579 6.762614 4.3487153 3.9944763 2.7457314 2.940838 -0.83619106 4.843025 0.4506173 -2.6465824 1.7187907 -8.876109 -5.33608 -0.7959589 -7.4701834 -1.160933 3.0019784 -5.2423706 1.9221522 -4.1291704 0.59852874 5.804808 1.2734029 -3.278752 -0.22411504 0.5137598 1.0961739 -0.5729999 1.7813804 0.37584496 1.4868109 -6.686858 -3.8296442 -0.07054937 0.54162145 -1.0099403 4.787535 -0.07647709 -2.0204005 1.1104661 1.472114 4.9422126 4.959597 -0.1044828 -0.20930777 1.2035342 3.0315354 -4.7647643 -1.8202777 -7.7266436 -0.759983 -2.2006266 -6.274525 2.6858606 -1.3784559 0.2887599 -2.3182845 1.5515877 0.210661 3.2406244 -0.12185405 1.1375498 4.1074004 5.07551 6.2125897 -4.0486503 3.5137758 2.309347 -0.37277967 -1.3436695 -1.2845751 -4.6029973 -3.2260714 3.6982932 3.702753 -2.382257 3.838723 -1.5891316 0.86530936 -1.6396854 3.0092895 2.046957 4.091249 -3.073818 2.4729874 -5.143712 0.16430032 3.1670535 -0.70862424 1.5596114	Amprolium is an organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat. It is a pyridinium salt and an organic chloride salt. It contains an amprolium(1+).
7762	1.6705831 2.274113 0.6573867 -1.5464962 -0.41470432 -0.91304386 -1.996875 0.902908 -1.8317947 1.5981351 2.8667045 -2.0835123 1.3879125 -0.4020097 -0.92053896 -1.7551811 1.3675523 0.5716647 -2.8924885 0.44791764 -0.972424 -0.68601716 0.74088657 -1.83713 -1.0612307 -0.47896475 -0.17519379 1.8785791 -1.9164288 -2.7286484 0.0696714 -1.7502848 -1.2243879 2.117609 1.9150879 1.0119665 -0.40036705 2.6748724 0.74896383 1.957573 -0.87762743 0.113642305 -0.013716824 -1.9023925 -2.272344 -0.27230263 -0.16579151 0.84762526 0.0916449 1.8164009 2.1854298 0.55784583 0.82626915 2.0201972 0.87294734 -0.81760716 0.9429258 -1.5510719 -1.031765 -0.34789902 -0.5231286 -2.72108 0.43295342 3.7650757 0.81320643 0.95778215 0.57064253 -0.83343035 1.8762884 0.75515884 -0.32664776 -0.16760114 -2.4046092 0.885061 -0.59711486 -0.10963251 -1.4789562 2.0317788 0.23647654 0.6060685 -1.366654 -0.32253116 -0.45736647 2.1349134 0.60563594 -0.012327176 0.55073637 1.1533532 3.5668573 -1.7546239 0.51764154 1.7435433 0.64216655 0.94084007 0.3958739 0.677804 1.8228177 -0.0019198898 2.2732487 0.30329317 0.5461775 -0.10933687 -1.0782112 -0.23432755 -2.9263134 1.0764225 0.76767814 -1.30116 -0.8040575 2.8089674 -0.936361 -0.33445746 -2.6597881 -0.6569444 -0.4247132 0.9279359 -0.18282293 1.5461446 1.3684684 0.9861255 2.2796884 -0.16123053 -0.6348811 -0.8991191 1.1239393 -3.3322215 2.4258564 2.3579166 1.5780654 2.5851579 3.1354258 -0.6293587 -2.3084097 2.6636002 2.385305 0.9025022 0.53633124 1.6760844 3.7520003 1.803246 -1.4448833 0.40554783 -1.7177103 0.63824165 2.832259 -4.260059 -1.0205033 1.9876709 -1.6211332 1.6869125 -0.05124584 0.6468457 -2.753324 0.80183095 -0.67345405 0.35648602 1.9803685 2.8658214 4.353398 -1.3344693 -4.363608 0.38909873 -1.9430962 -1.829533 1.5126314 -0.83506733 3.0706968 2.7490137 -3.1382625 1.7448878 2.195047 3.3514972 -0.364553 1.7581182 -0.85613394 -0.22081669 3.9635088 2.6634002 -2.329069 -2.7985759 0.9340779 0.38935113 -1.8128448 1.0056039 1.9256793 0.50603384 -1.20682 0.9361058 0.14816037 1.3796397 0.25103062 3.4596858 0.41193736 -0.076258466 0.61558354 -0.7414178 1.6275903 1.4605414 0.5257147 0.82953393 -1.6005975 -0.6032928 0.35254884 2.0087721 -0.5570548 -0.25663716 0.4377013 0.7932302 0.26106906 2.0449116 -1.5876101 -0.3478139 1.644353 -1.9785914 0.9533175 0.7970273 -1.5855523 -1.634061 2.3013287 0.3232208 -0.8904316 1.8851383 -2.3329422 1.9833573 -4.638555 1.1817409 -1.0651488 0.918104 -1.3863527 -0.09749499 1.5667686 0.65427387 -0.8288829 -2.8625004 0.6720773 1.7586178 3.3065042 -0.5879976 -1.2193155 -0.661534 0.0870004 0.7329572 1.5480571 0.08015728 0.19910412 -0.7723034 1.490418 0.013156578 -1.0828785 1.0505149 1.6873894 0.07419425 -0.58903706 -1.3271524 0.7890108 -0.91832054 1.5039473 -0.6955676 -0.8151826 -1.3248153 1.2028639 -1.0096519 -1.6531816 -1.8449603 1.7807885 0.4069342 -0.36156088 -0.902082 1.9140846 -0.3895463 -0.18062921 -1.433869 1.9689155 1.1249281 1.1227973 1.4566836 -0.8352703 -0.73332644 1.9387332 -0.38751835 -1.6961287 0.11414558 -0.81101245 0.7391373 2.2470663 1.431136 1.5865009 -2.3533928 1.4113102 1.0726553 3.171386 1.2800438 2.8165884 -0.78561765 1.3714266 -2.577886 0.34395948 0.15002659 0.24304788 1.9360957	Ethyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It derives from an ethanol.
16500	1.9469575 16.451366 3.5115674 -0.4264183 5.2447643 -25.294254 -2.596479 8.06746 14.529511 7.169039 4.9555674 -12.485353 -8.642347 14.784536 7.212278 -2.5595226 6.0030613 -4.993055 -30.417614 13.320251 -11.54328 -13.796096 -17.901165 -5.504597 -13.330956 2.0085166 -2.322072 9.680455 0.81876487 -9.651304 2.9346597 2.8984127 4.732649 8.456871 20.74926 -0.10923338 0.15320903 11.490076 3.8600338 -5.5558224 -12.894418 4.616663 -4.631491 -3.3103757 -9.605293 0.66800624 3.338488 3.6294024 0.89903754 14.177321 12.805855 -4.792157 9.615701 5.1130624 15.280635 -3.1827574 -3.3146544 1.7275637 -8.264969 -7.703603 2.9371562 -7.8658075 5.571122 7.837778 -7.403993 -0.5455489 2.6562479 3.4295666 1.5105668 -1.9480777 1.3459458 4.454034 -14.366332 5.55633 0.26875693 -0.6098348 -17.080288 13.784833 1.5403279 4.2633324 -5.0165567 -8.223675 -1.2677399 5.090212 0.19712907 0.06900439 14.259819 3.1902378 9.511266 -9.429168 -2.6787903 -4.530504 3.353437 -0.98310584 -4.281333 -3.0019302 11.435014 0.21370266 2.5241804 -3.0450976 8.492003 2.6783757 -15.11731 -0.006321516 7.6167026 0.56874967 4.5304394 1.1749636 4.5887294 10.551252 -11.217821 2.0502498 -0.14884841 -4.269521 18.426767 -6.988158 -2.9375365 2.628958 15.624284 8.997218 14.394025 0.23759784 -23.33647 -0.6281986 9.499693 -18.372608 23.713415 10.128337 -8.986252 13.217864 2.7350538 5.2505727 -15.064343 16.906305 28.025782 3.7913296 9.73489 -2.78029 18.651562 17.087334 -2.3597565 -2.2997005 4.9835467 8.692299 24.310232 -9.702913 -7.677156 22.458155 -19.80071 3.256435 15.915164 2.2223055 -20.661041 1.5198565 -3.5950906 6.903681 20.601082 14.832668 19.274315 -8.169375 -11.863267 0.31636372 -17.911291 -3.3966572 5.5425186 -9.450969 33.54399 7.422301 -8.5257 -2.6192408 8.148687 6.9384556 13.618027 -7.5104427 0.13983756 -1.4831142 13.547818 5.408423 4.412172 3.560113 -8.241914 0.46722874 -5.7332625 -4.607175 9.590315 -3.7746708 3.1485384 -7.956533 0.43391353 -6.1583486 13.896014 4.910791 2.0339234 1.3319849 -3.868487 7.492057 -0.8263536 -4.919181 -2.4755478 -0.85865426 -0.1879996 -5.359087 9.667304 14.648867 7.2206163 3.4178236 -1.0429949 -5.0008464 7.100299 12.1216 4.1715965 2.7260602 -5.2966847 5.7590733 -4.325312 11.289735 1.2088345 7.312393 6.827948 -6.1208396 -3.8126397 -15.292435 -3.7621007 7.2548122 -6.5512033 -12.711769 -7.127009 -2.9290926 6.5737734 -3.070178 -0.47215974 7.5410237 1.106848 1.3993037 -3.7143877 0.90471184 14.369514 -1.8794212 -8.389431 -6.444358 -0.82970774 -6.2650027 -4.8794646 -1.7301513 10.751805 0.3584121 0.27108276 -8.0409155 -1.212471 -4.5877895 6.5018415 6.1363697 1.2710123 2.790507 5.187505 12.190032 -2.414651 -19.997093 -7.5469384 0.11162092 -8.349182 -5.1824894 1.0754874 2.4066906 2.7124689 -5.1770816 5.846891 3.5780847 4.01881 -0.22641602 1.1654668 5.880903 5.8077374 -4.6484413 20.835722 10.4448185 1.5726342 -10.8155 2.2033322 6.242541 5.3032036 -7.7178383 -2.1096437 -0.86069906 7.865199 -13.5793495 -3.1130219 -8.677601 8.041163 -2.997448 4.982967 -5.426356 15.086387 -5.257466 3.5246964 -12.652549 -4.4308505 1.2369834 4.3576074 4.9226375	ADP alpha-D-glucoside is an ADP-aldose having alpha-D-glucopyranose as the sugar moiety. It has a role as a plant metabolite and an Escherichia coli metabolite. It is an ADP-aldose and an alpha-D-glucoside. It is a conjugate acid of an ADP alpha-D-glucoside(2-).
51041303	4.331566 6.614581 -2.6403458 -3.890097 -3.871506 -7.354058 -6.904944 -0.46676522 -3.1405523 6.5583663 8.417972 -8.838066 0.68105376 12.249867 3.5157006 0.9421674 6.508239 -1.004765 -10.096122 6.692101 -8.374138 -5.3808937 -5.7044654 -5.6563134 -6.788412 3.062073 1.3265451 16.903198 -1.8744352 -4.185606 2.216435 -0.38379204 -1.7858319 5.9980197 10.445947 1.6126819 -0.040149406 2.8703978 -5.174229 0.50817794 -3.7426367 -0.38833323 6.8761845 -2.1951542 -2.1178715 -4.5387487 5.8818398 -3.1656263 -1.0064349 5.9624004 6.518329 -1.290539 4.4255204 0.4626913 0.50446373 3.5281293 -0.75175804 3.174973 -1.8227308 -1.6169162 0.06820014 -7.0911016 -2.4097633 8.939814 -1.6734728 -1.3300858 3.248129 4.36945 1.5476902 -4.3571773 -2.0718136 4.712405 -4.14625 -1.58924 2.1008294 -4.9194565 -5.956678 10.842618 6.68501 6.2958627 -1.4648671 -0.18705034 -0.56602275 7.0731673 2.5427866 -7.3350058 2.5288641 -5.567188 14.813865 -6.6821685 2.5622687 -5.046007 -2.1354191 0.4775568 -2.2604575 5.451298 -2.4033666 2.5283535 -5.9948287 -0.1668057 1.8476727 -9.012117 -8.423525 0.19851504 5.378789 3.3433163 -7.6723876 -5.6314363 -3.662487 6.355144 -7.4604173 -2.2282052 -0.27076504 -1.9977274 5.8561816 -5.5155826 -0.7639785 1.7723967 4.765239 9.506871 4.452461 2.829405 -2.083318 -0.26527297 8.674189 -12.6558895 10.008956 8.379325 -5.0555344 5.7497854 7.133569 -0.57074285 -10.203181 -0.15212071 7.5799212 1.8587515 3.5264587 2.2152746 7.8727336 5.9018135 -6.0084906 0.5827279 0.61903393 5.649432 3.0891902 -8.432654 -4.708811 3.7383006 -6.4352016 0.4439752 -1.6369882 -4.8940687 -10.4053 4.1021614 2.6367705 -2.983001 2.6462116 3.6559336 4.617004 -5.8607364 -5.3261185 2.782964 -4.0693145 -5.756371 -5.1685386 -2.2549438 7.488389 3.1179383 -2.1719127 -3.0745435 -4.342806 4.3975687 1.9854035 1.1648147 -2.5977929 -3.8870673 1.3134788 6.683305 -5.655186 -0.16828 2.1716638 5.1564355 -7.4831324 -1.0214274 6.88474 0.22379388 -3.2086453 0.021178469 1.4103281 6.0730133 6.9992266 5.4828916 3.7432568 -6.3750076 0.38249424 0.9156431 6.4795604 0.5547917 2.9766698 2.7624278 6.245039 -1.4443624 5.0705776 4.433222 4.153626 3.5824428 1.7013178 -2.575409 3.5846977 3.068925 -0.11576548 -0.00935483 -2.5205612 -4.603279 2.425222 2.9490347 1.3219876 -3.1794443 -1.3860196 -1.2058407 4.0293727 -6.670002 -5.1118946 -0.6544836 -4.071888 -3.1092618 -2.0849338 -0.5694877 -2.8364708 4.3853607 2.3436983 2.9869535 4.5608087 -2.4274702 3.2752843 1.0152363 1.84123 0.7827386 -0.95178556 -7.1580234 -6.39129 -3.1935759 -2.162038 1.0674717 -3.210501 0.5812159 -0.8250396 2.8955622 -4.0060062 -1.8540053 3.7757015 4.3001103 0.48723695 4.0638676 -1.2125354 2.8067791 6.386852 -2.948525 -1.3010135 0.28652436 -3.0742376 0.47658464 -6.4185166 0.70263803 -6.969758 -1.227531 2.4489865 -1.5491183 4.649889 1.6219826 -1.3512682 -4.529342 -4.640886 7.841546 9.000285 -2.3103664 2.3472486 2.5603857 -0.26275778 -6.764242 -11.149717 -3.3721704 -2.2519207 5.1650248 4.11706 -5.02013 -7.5177584 -2.3594234 9.802303 4.6683893 1.9144212 0.70215 10.417887 -3.4292936 -2.1816826 -9.137484 0.5395021 -2.811974 -0.11518571 4.2580295	(22E)-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is (22E)-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3.It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
449538	-2.3923776 16.071444 1.6765072 -5.5942364 0.52335453 -30.493984 3.5643716 9.042098 11.865471 3.1214893 7.0247436 -13.253953 -6.0046883 9.728001 1.5234106 -6.6690707 5.5028553 -5.9396253 -32.66201 18.523958 -16.323393 -19.512106 -15.868606 -12.000921 -13.736903 0.8793484 4.9362283 13.53877 -4.562297 -14.6479225 0.81163317 -4.383948 5.1936584 16.279245 20.799746 7.497278 0.18026881 13.8467 0.40428585 4.7449265 -10.703789 8.366804 -5.1633906 -5.675983 -17.368902 -1.107133 3.486862 6.970591 -1.9057733 18.634647 18.868898 -1.604464 9.076213 9.705042 19.73073 -4.79202 -0.4916714 4.3280153 -8.060362 -6.7005258 3.1742349 -9.566979 11.06125 13.144909 -13.403141 6.2105374 9.353759 6.68857 5.923093 -4.4524803 3.7857544 11.899529 -21.086649 6.1036954 -4.776783 -4.339657 -24.106924 11.7326 2.826717 10.697499 -14.341145 -13.910202 -5.2750797 7.878547 4.7108903 -7.306195 10.503345 10.117205 15.521989 -6.4700994 -4.644397 -2.1099281 2.8018396 9.647655 -6.445807 -0.19672045 13.020018 -1.749229 -1.159663 -1.4442251 10.530228 4.1560555 -19.588507 -5.921882 5.8531685 -2.1266477 -2.5757272 -1.6963415 1.0276761 16.423372 -15.190801 -5.0895433 -6.5062556 -0.13108738 15.878212 -8.143123 -1.0367808 6.919113 12.844102 13.451395 13.909693 1.2183366 -22.317944 -4.736526 12.482449 -24.924492 30.685175 19.264217 -8.979316 15.584473 11.800961 6.2216825 -23.054354 23.12591 31.087793 1.5626913 7.2080207 -1.2865722 29.87038 17.120764 -4.2383404 -5.002452 3.9252596 12.78236 33.413128 -18.966711 -7.598818 25.454271 -19.696882 1.60279 14.012385 2.066182 -24.767218 5.1021085 -0.19542879 5.8443713 25.481619 15.946463 25.349949 -10.842702 -23.862326 0.94561374 -20.819826 -7.86608 6.6916 -13.77833 40.373135 11.834058 -18.55164 -1.9043474 7.6363263 15.151468 13.701082 -3.1379251 -3.1952746 -6.8120203 28.533043 18.68221 -6.4163437 -6.9681587 -2.5378594 -1.2116488 -13.691429 3.8920326 10.879167 -1.0020941 -1.4684398 -4.9686623 5.5436573 -0.016308546 17.781057 11.718794 7.8773513 -2.6949685 -3.6753712 8.180135 8.266808 0.28898776 -1.9635549 -0.5354422 -9.350823 -7.839253 9.826156 20.158218 6.4608307 2.137304 5.1535525 -0.289472 8.362049 13.6900835 5.8925095 -1.8039136 -6.606724 -0.3107397 -0.68085563 10.850821 -8.464006 3.4154828 12.024113 -4.0639586 -5.0885057 -4.3091774 -9.538142 10.309503 -13.934384 -9.805497 -11.587499 5.122561 -2.0075972 4.5523233 1.7498393 8.727803 -6.365959 -0.5337986 -2.602586 0.25898576 15.9123125 -1.678101 -13.967778 -5.398234 3.120318 -1.7350127 -4.2364025 -5.2427816 11.777768 -4.6342945 0.9192399 -8.033878 -7.1607485 -1.3582885 14.062927 7.9110575 -1.8655679 6.897545 0.37999815 10.078803 5.3917184 -18.416948 -4.1442065 3.2902532 -4.426756 -9.974489 -2.700057 -0.694229 2.5534813 -3.66448 8.844504 6.075672 11.09325 -7.497769 1.5208763 2.0535047 7.751663 1.1556516 23.493624 12.4314785 -1.8375165 -9.564323 1.0246229 5.096275 -4.0165215 -5.191864 -2.9020817 4.082486 14.326755 -11.465146 -4.070134 -5.8571544 13.71232 -0.50519836 13.279314 -10.501749 23.347952 -10.575046 1.2143294 -19.764597 -6.675331 -1.7435071 11.638341 8.719725	UDP-N-acetyl-alpha-muramoyl-L-alanyl-D-glutamic acid is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-).
86290088	5.103742 8.960022 4.0083694 -7.9521503 1.65072 -8.439866 -4.361539 7.9705787 -4.341118 4.5490026 9.596879 -8.541575 1.2191479 -3.7243507 -2.5014246 -6.3431363 -0.44616312 6.211851 -11.855777 0.27583382 -8.230715 -5.016988 -0.6399087 -12.729548 -4.973618 6.3954034 -0.20769195 9.288572 -7.9446054 -8.12395 -0.10390398 -6.4757075 -2.4630337 6.8926816 8.909016 6.4031334 -4.1111 15.543797 -1.576582 7.669003 -5.495599 -7.384601 -1.5628654 -6.2528386 -12.196416 0.6901171 -0.7562111 3.6508586 -2.0225317 5.987322 11.696215 3.28169 7.1663404 6.8276668 7.702321 -7.8010454 2.324986 -3.2637904 -3.255848 -3.8950963 -1.2019165 -12.372028 2.2487843 14.17955 6.020057 2.0959725 1.4446465 -2.4824293 7.300534 -1.0748476 -0.43621522 0.6776401 -8.343216 6.312331 -3.3951368 0.20808911 -5.243626 6.9541106 1.9995147 2.9750988 -6.93863 -3.993326 -1.1347305 5.9936476 2.2076652 -0.28271732 6.568331 6.5930676 14.359928 -6.7340226 2.4099603 6.426527 5.8631725 -1.1957004 -1.4090945 0.40158933 7.0118275 -1.5507274 8.153001 6.530197 7.727233 5.2849092 -6.2462068 -1.737779 -12.5633135 3.264451 2.3368301 -1.8234248 3.6759775 11.83398 -6.1073117 2.86324 -9.285078 -1.023218 3.5695817 2.2312713 -2.7044883 2.3280487 7.899565 8.006545 14.41444 2.3003948 -10.747251 -1.6153185 5.4373264 -17.40684 11.192112 14.077444 3.5022964 9.439015 12.93682 -5.875342 -6.8086815 7.394731 10.558538 -0.88271487 6.4188395 3.8165572 16.642427 2.0851176 -6.5021367 0.1759777 -2.0351486 5.7540584 14.354175 -18.148487 -3.680004 14.342129 -9.20711 2.846684 5.0124555 2.0508747 -10.008836 0.83354485 -4.760228 4.775268 8.913918 13.954985 18.126913 -2.2069945 -13.4274235 2.9927063 -8.317049 -9.078713 8.360434 -1.93903 9.769456 9.881299 -9.956082 8.481934 7.7468567 11.873434 -0.98614657 0.9997154 -3.6563275 -2.020515 17.5177 7.3749676 -9.670422 -14.487611 1.3734298 2.0068607 -6.637705 1.5734973 7.0042143 4.211756 -1.696919 1.9160701 6.0436983 9.043919 2.7017958 17.093086 -0.9980526 -0.2577412 -2.3958235 -0.48377794 3.8756025 7.53885 2.2872229 1.5380914 -11.118184 -2.3199518 5.451553 7.4047008 2.736584 -5.167475 1.6463684 2.100699 1.9670889 5.096875 -5.8347263 -2.3450105 4.817624 -9.283609 -1.0177968 -0.06824804 -6.80851 -1.7630455 13.595908 -1.8289464 -4.9050474 5.9164906 -7.7134237 7.0685377 -20.324835 0.88483346 -5.1120186 1.3385656 -8.013982 5.8151946 1.6170337 4.8913774 -6.5055795 -7.3421884 2.4102526 1.3286233 15.797359 -1.5738597 -5.3545165 0.2846918 0.88480544 -1.5127946 4.026261 -4.3510094 5.9701324 2.0131943 2.6966147 -1.1930499 -2.6846588 7.4747705 7.153198 -1.2206967 -1.472039 -0.56874454 2.2548528 -2.2063713 6.586241 -9.515768 -6.2156987 -4.388526 3.7611318 -6.2443476 0.8598114 -5.912429 8.758983 -1.0836228 -1.1899847 -6.3287535 8.633308 -5.0996313 -4.7541194 -2.5941982 5.296064 1.6231667 4.8348966 13.76324 -3.9551287 -9.001811 7.788664 -2.2880065 -3.2341022 -2.8499663 -5.4741235 -2.3630397 10.595029 3.4343681 3.4407377 -5.0322714 6.4661937 4.37846 12.372116 3.5577836 8.666565 -2.4536526 5.635328 -9.197058 3.1120617 0.6419769 5.405014 7.7867365	Didecanoylphosphatidate(2-) is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of didecanoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a didecanoylphosphatidic acid.
6437084	4.507137 7.7256956 1.0878918 -6.1122136 -1.5587989 -7.5562153 -4.9144583 2.473947 -9.089641 7.002819 11.510799 -7.8413672 4.5802565 3.1634614 2.2045956 -4.5327744 5.015848 5.1888976 -12.465457 3.9842722 -2.746904 -3.2329764 -0.7126223 -10.031843 -5.296492 5.723736 3.8001041 12.844077 -6.1258535 -6.4896717 -1.6604779 -4.734538 -3.2636018 5.7429857 12.468863 8.060196 -0.73709893 8.485799 -0.0671988 5.9967737 1.1016325 -7.8001895 -0.95554554 -1.1861333 -8.810473 2.885884 -0.8442992 1.4087243 -2.7281318 3.197855 7.193648 5.578593 5.774683 6.080183 2.0087683 -4.7740226 -1.7315794 0.9285457 1.7201731 -4.9164076 0.562736 -9.473206 -0.7354711 11.432313 2.6910987 0.17616236 2.0096176 0.16053905 5.424297 -9.46588 5.6739254 -1.0069281 -5.818984 2.4157054 -1.3638477 2.1836278 -5.3732095 8.383052 3.1170635 3.8992507 -4.5521855 -0.51743424 1.826509 10.932114 2.125442 -1.8389566 -2.5400243 0.15830009 10.09111 -6.605894 2.8908212 3.4245403 7.629385 -2.0163326 -1.7004833 0.07498136 -0.8678157 -0.11853407 1.2147002 3.306359 4.1253843 1.384805 -6.049857 -2.3469634 -6.7904673 6.5862465 -2.2734299 1.0732051 4.36341 8.069258 -6.1046786 0.68144923 -11.22671 -4.896296 -1.414534 1.5837264 -6.763817 6.939609 5.9254675 9.762156 13.4782295 0.88945645 2.245557 1.0019343 8.057019 -18.04045 9.060628 12.157854 -5.1471477 8.663942 9.61619 -6.496685 -4.3456697 2.5169764 7.8384 -5.4654202 2.3618987 1.3222277 12.739658 3.6141162 -3.941423 0.7497256 4.1422863 5.4637637 9.330562 -14.784789 -4.8854184 8.640636 -6.742565 -0.73527807 -0.8501194 -1.9819499 -9.578572 2.8512545 -1.4078643 1.4084245 0.3225374 9.49669 14.362138 -2.0409217 -11.219641 6.48422 -0.9325022 -5.542142 8.20223 0.4429904 4.19155 10.213362 -3.8255591 5.320236 0.40407416 9.094106 -1.5097615 3.6800516 -1.9820076 2.7992575 13.897417 4.0651712 -7.598689 -6.323629 2.236021 1.8107748 -7.0850983 -0.4001456 7.360149 4.0234466 -5.5068336 -1.9062018 4.5263615 7.113097 3.8232722 11.638717 1.6229806 -3.3813298 2.5912664 6.444326 7.3816586 4.0616984 6.869021 1.7209133 -0.78198564 2.0723186 2.3782077 0.43924016 3.9981039 -5.00462 1.0951189 -5.110658 3.6937244 -2.2620034 -2.964855 2.8858125 6.1283927 -9.706158 4.3260984 -3.8473797 -0.3103341 -6.803405 6.8064713 -4.0699496 -3.4568262 9.343804 -5.3825636 4.6280894 -15.548534 4.08695 -8.225556 0.48988205 -4.5574613 6.132534 5.2662444 2.148515 -0.883682 -5.353788 3.0729916 -1.038839 9.133571 -3.6304936 -8.324361 -7.402378 -2.9507992 -1.5299914 1.2914721 -3.1097767 0.16401348 4.765999 -2.177143 -0.97214437 -4.5965066 9.614709 8.689978 2.029991 -1.4910166 2.086726 3.6747117 -5.1915455 9.758863 -1.9178406 -8.857034 -4.8308578 4.749732 -6.263972 -3.208852 -3.5483425 3.1059582 2.9311817 8.422622 -3.8586082 8.244048 -3.1381886 -5.5325274 -2.0706127 1.0462666 2.8911088 -0.6846317 12.070369 -1.055377 2.0950792 6.39113 -5.1648355 -7.882147 5.985169 -3.7356062 1.4610566 7.9139304 6.522126 0.9165798 -3.450498 8.006752 6.403327 5.9736795 1.875769 5.3265557 -1.4377383 2.462513 -2.3802426 1.9346087 1.5841895 3.5862885 2.6969612	15-HPETE is a HPETE that consists of (5Z,8Z,11Z,13E)-icosatetraenoic acid in which the hydroperoxy group is located at position 15. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15-HPETE(1-).
442306	3.4770615 6.4443517 -0.6710745 -2.250353 -4.6815724 -6.182125 -5.5756207 -0.07298308 3.361814 6.8444405 5.152803 -3.2843962 -1.71716 8.233968 1.3072886 -0.99001545 10.267364 -2.0796323 -9.354987 4.280878 -1.7771301 -7.979712 -8.616136 -0.6625292 -6.5837293 -1.4601686 1.3780632 11.17667 0.31188005 -3.7701423 2.2683465 -1.503407 -2.062684 4.232319 9.149213 -1.4059455 -0.5933834 5.296276 -1.62066 -1.4941407 -4.356596 4.117634 8.701413 -2.6835327 -0.76572406 -5.45999 0.524138 -0.21040171 -0.9222016 5.1055064 6.717257 -3.6295223 4.078823 0.7327001 2.647375 5.0480266 -2.8145027 4.4820204 -1.6258007 0.053960368 4.317114 -4.452016 -3.2009373 9.9878235 -2.8149245 0.07847442 4.279635 2.263716 3.0738714 -1.182081 -2.6027997 1.826237 -4.141037 0.47191614 3.247423 -2.9559236 -5.003221 10.345419 3.5868585 5.1157527 -3.836266 -1.4654738 0.70280766 6.657557 1.9472909 -5.8412237 3.98268 -3.1236737 10.827005 -4.2390656 1.9156194 0.114254974 -2.858715 2.210423 -4.033487 1.2514309 1.4354517 1.7643373 -2.6426332 -1.8788605 3.1949527 -6.6995654 -8.539507 0.66184914 4.7094326 4.1241612 -3.1740205 -5.9278326 -2.6290715 4.879418 -4.1349673 2.0447464 2.89589 -1.8076447 8.102569 -5.3070335 -1.986071 -0.74477255 4.904167 6.3915005 0.734415 2.3509161 -3.6124065 -1.94521 5.3515778 -9.734729 8.437801 2.5875382 -2.7382722 7.154308 1.9276439 1.5265903 -9.357541 4.6278563 10.973496 3.0517778 4.394346 2.9382648 8.691152 7.5508084 -3.5974026 -2.075334 -0.18418473 3.5977895 4.3060837 -5.5816894 -4.7470994 6.349126 -6.371563 -0.9783813 -1.1952133 0.122687906 -8.049817 3.5204754 4.3889704 -0.5922176 5.501785 4.9988127 6.065821 -4.511444 -7.2323875 2.0754564 -4.1653705 -4.2061615 -5.7186418 -0.90018016 12.702006 3.8481421 -7.1795144 -2.2708275 0.25469255 4.9821653 3.0494106 0.32456887 -3.4575791 -2.4655998 2.0980265 7.167164 -0.9752146 2.8832672 -2.8428986 3.0112064 -7.7862644 -0.9701334 2.2470665 -1.8215715 -4.0440164 0.67853665 3.0127275 0.9302356 6.16883 4.297216 2.0094457 -1.5908134 1.491028 1.3029261 7.682237 -0.44733065 2.3991914 5.1318545 0.92702687 -2.1867177 3.0589547 8.556479 3.0765018 1.8830625 3.285346 -0.8542296 3.3485143 5.283883 1.3895289 -1.3348738 -2.9004433 -7.569308 0.8915052 2.5847752 0.13953221 -3.116048 1.714226 2.0971854 2.841795 -3.2719836 -3.1620355 2.5967026 -1.8883562 -5.0729556 -2.5128994 0.6136279 0.8999456 4.718722 1.0176924 -0.14055085 4.7151146 -0.68941593 0.18536237 2.3975446 2.8302193 0.55245364 -3.955169 -6.353426 -3.3246553 -2.3263707 -5.2493525 0.30746186 -2.0651238 -2.5687692 -0.4079294 2.4668057 -3.8514194 -4.461053 3.7385507 2.9458513 -2.5229452 2.5692577 1.2995692 4.7510147 3.0812023 -4.792545 0.18590508 0.8693107 -4.9485826 -0.82318974 -1.9869117 -2.7177184 -5.6925845 -3.2790594 1.1803077 -0.23565707 4.2052183 -0.4798268 -1.0645143 -2.5539975 -2.3911805 6.941124 5.5665584 -0.49530828 -1.4878752 0.66908276 -1.0265716 -3.1765432 -10.881375 -3.3650677 -1.9690086 2.4547195 0.80228865 -6.526396 -8.446337 -1.8735702 8.47589 3.7252893 2.6183548 -2.053351 12.073027 1.6005415 -0.79028106 -11.122567 2.8266563 -3.8121543 1.6372563 7.38052	Tetraneurin E is a sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively. It has a role as a metabolite. It is a sesquiterpene lactone, a gamma-lactone, an organic heterotricyclic compound and an acetate ester.
6435921	0.60056174 6.5236096 -2.9824023 -3.1141405 0.7202233 -10.865418 -9.845274 2.790732 -5.229881 3.022794 8.71254 -9.353332 0.56601536 8.966922 2.940415 0.4464271 5.9762297 1.5389881 -13.300551 8.978164 -6.7726912 -6.511214 -4.48802 -11.61452 -3.8933377 1.9702659 0.26735964 13.414123 -1.7709475 -4.3354926 1.2791336 -1.8277204 4.942703 6.9450135 4.2793493 4.5064664 2.9546719 5.711523 -1.7109454 -1.7831023 -6.895562 4.7760425 3.4129176 -3.155532 -0.8277852 -4.499113 7.0270658 -5.689375 -1.1466092 4.402221 7.749316 -0.13046229 4.498874 3.4890027 -0.70405054 1.647196 -5.0064144 -0.46120515 -5.4398017 -1.0518281 1.4885509 -1.6439801 -3.2000344 6.978661 -1.8412402 -0.19205569 2.6385856 1.7952542 2.9107735 -1.3500228 1.8554337 4.3343596 -1.7294414 -0.33123595 -0.896573 -4.4523187 -9.522239 12.363464 10.498747 6.251561 0.4335662 -6.5090523 0.9189074 3.1004767 1.5751654 -6.2307086 -0.731693 -3.41123 14.408472 -4.557469 -2.4049048 -7.5739245 0.3792611 1.512628 -2.9906018 2.6442204 -0.78173244 -3.4241476 -7.658773 -0.2627107 1.4052881 -8.432798 -10.524974 -5.8628225 7.1536202 5.1240196 -2.3952374 -5.4980273 1.2287482 6.6870084 -3.246907 -3.7998757 -4.8383784 -3.4687195 11.178425 -8.786122 -0.43846345 4.8788795 4.6443996 8.649122 4.2093105 -1.3605176 -5.4171057 -2.3898363 10.837325 -12.763659 11.267245 10.854079 -3.69991 4.1218777 4.3174424 -0.31868675 -13.678615 4.9499125 13.185598 7.0299087 2.539142 -4.038864 6.807972 7.628047 -0.9787745 0.023706935 2.229202 7.2822247 10.41623 -11.156145 -3.678609 5.0499725 -8.032339 2.5415556 4.2635937 -3.5527036 -11.770122 0.9737749 0.6221838 -0.32264584 9.138581 1.15754 5.5059032 -9.557949 -8.051778 -0.24986848 -4.375138 -4.2029376 3.7809768 -5.494761 14.986251 6.7219853 -4.680536 -4.717161 -2.0155015 2.5315223 8.88688 -1.6426026 1.7005867 -2.8545482 5.9767475 4.1911087 -5.948255 3.359249 6.1495137 -0.26664537 -11.809291 -2.3791559 8.402006 0.14366409 -6.198836 -0.24069235 -0.09215088 2.0873294 11.410784 -0.5646621 2.310973 -2.2120786 -4.7484035 -0.16671301 8.53035 -1.2699099 0.21999149 1.5640427 2.0133667 -6.179132 2.9636514 5.1885905 2.471376 0.9637693 -0.078122154 -3.003038 4.5251055 3.8230639 -0.3046761 5.498805 3.7853916 -3.0336268 10.644828 3.535307 -1.9725436 -2.7746377 -3.6417623 -2.9795697 7.294373 -7.12138 -12.467822 -2.771152 -7.673961 -1.517074 2.3702447 -0.81302774 1.2750587 -0.43813616 2.0672312 8.206262 4.251646 -2.580187 -2.8164492 0.61097103 -1.5760552 3.1194 -4.030494 -3.8270826 -0.3310197 -8.596496 -7.881662 3.2826173 -0.8652128 -4.3714123 4.4431543 2.4671073 -7.85406 0.96966124 6.606186 9.31236 4.546442 2.608205 -7.286429 0.5946069 8.191097 -9.500782 -1.2651765 -8.505588 -5.244497 -5.316482 -5.6641626 2.3304932 -12.2392435 -1.6836987 0.10353032 -0.2819245 2.5634522 2.9921985 0.79923856 -2.957228 1.7775158 8.105695 13.281103 -4.255494 -0.053881064 2.2177355 -2.8551023 -1.6052405 -14.175956 -5.349255 -5.709351 7.7887545 2.6749725 -5.845371 1.1296394 -4.250375 8.463018 1.096003 2.5018299 -1.8118745 11.053794 -3.453927 2.8117151 -9.00462 1.3047374 -2.9323761 3.952331 9.080934	Paroxetine maleate is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).
86289514	-9.587738 25.543083 7.5967226 -15.990883 -21.61077 -48.520496 2.1402016 -5.703755 12.659731 10.904567 15.1528 -13.085232 -16.24591 1.4001358 2.5882514 8.035963 16.331188 -16.103996 -54.28662 33.15574 -18.655987 -56.928326 -30.423336 -16.30762 -12.962677 9.464049 20.042686 24.605118 2.8697302 -25.079088 13.344233 -25.930496 -1.3620921 28.287754 32.60861 16.609562 -15.727984 26.016329 -3.6315844 7.716467 -26.543396 21.180153 12.935722 -4.2210417 -13.28599 -0.7354691 -1.8198937 21.288666 -22.42605 42.34403 28.962837 -4.372387 19.779648 14.967998 24.13174 11.449812 3.4545116 44.007755 -5.3966246 -10.152547 25.147419 -22.981749 14.261483 36.574303 -24.731014 -4.3319635 31.460281 8.838773 3.9756832 -15.025629 1.5422752 15.411884 -38.35424 -1.1080215 -0.5313307 -8.855485 -32.2032 24.501816 10.483839 15.282406 -35.266018 -24.545181 -11.685217 16.064682 23.958967 -23.21473 17.775925 8.827218 35.46824 2.8583157 1.690347 -4.8987517 -1.950881 22.104492 -8.016324 23.44061 20.92274 0.677011 -17.246796 -13.584688 30.841925 -8.63849 -36.93988 -19.380087 17.153803 -0.9531214 -25.772966 9.633653 -2.0170898 28.005669 -20.803568 -3.3376994 -4.968812 -1.035917 38.7832 -22.848223 -14.334553 23.497114 24.554901 18.74441 7.4799476 11.093654 -27.2401 -10.0071125 27.984001 -35.76044 34.73697 41.851624 -27.269182 21.290833 1.5482801 27.908295 -57.236057 39.814972 55.49318 -4.7604523 0.6424627 -4.913392 68.43351 28.118282 -13.791442 -6.760347 0.60270315 21.97981 48.16354 -47.153534 -19.109678 39.540257 -16.854034 -0.18221785 -2.9420104 19.474634 -37.870075 15.040373 21.035671 7.783392 51.225914 30.599411 45.48131 -16.09136 -46.58909 -9.981717 -28.052721 -5.2154684 2.0697896 -11.903889 62.76942 16.738602 -36.73598 4.283717 15.00754 24.888363 26.023787 -7.137156 -14.964437 1.6230645 62.24677 53.484814 -20.508482 -13.815901 -16.249208 -9.493376 -33.897655 22.05173 10.224727 6.4633307 -3.3614817 -1.6796541 19.3671 5.6154737 28.52352 21.263353 17.067509 -1.7973808 8.3845625 18.33341 28.435114 9.263554 12.865642 0.68444073 -2.9182737 8.34616 17.190853 31.172203 14.453927 -4.8714266 13.625743 -7.33512 6.633827 15.709387 20.19561 -4.014968 -13.099824 -1.3692182 5.7011795 17.027903 -18.051163 -8.740286 22.643469 -1.862483 5.5482955 11.390551 -15.108193 34.08894 -34.078114 -12.301016 -18.393656 30.73122 -9.002887 25.824326 5.343001 10.306072 -4.2495494 -4.3484206 10.7154875 -5.027833 12.566892 5.749063 -41.23709 -31.671854 3.3255582 5.0098267 -6.1472845 -7.5981283 23.36659 -7.8313427 -5.235567 -8.835557 -18.339622 -1.091957 24.139172 10.152956 -11.844274 18.594692 5.6562557 7.78285 11.785808 -21.6603 -6.2904005 9.560148 -14.118374 -22.161428 6.8742337 0.6433795 3.9885364 -6.299838 19.693716 10.431803 32.60384 -21.537909 7.362714 5.9584556 -9.989774 9.631258 37.579185 33.143745 -10.906896 -13.662472 7.9028625 13.334719 -12.401208 8.693069 10.429347 8.257937 27.1324 -19.808504 -19.254242 3.3999825 28.258604 3.3446958 33.083706 -36.90251 56.144943 -18.79859 -5.6119857 -58.563232 -11.7299 -13.669497 29.813139 20.769276	[8)-alpha-Neu5Ac-(2->]5 is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.
25203224	-2.1260383 3.889519 -1.6496785 -3.2728574 0.19735728 -8.138157 -7.3048134 3.157349 -1.5173198 1.7456698 7.074644 -8.476877 -0.08293021 10.666159 5.863299 -2.060312 4.106464 0.07519199 -10.730351 4.486473 -4.282039 -5.249589 -0.26596215 -6.0468683 0.8628718 -0.80460376 -1.6938561 7.13541 -3.105736 -3.6129694 -0.60340273 -0.05802697 4.3791285 2.812152 0.71211565 4.326978 0.012844585 2.1692338 0.67373717 -0.8378497 -0.73702 2.2229512 -0.30185652 -7.1076636 3.3298678 -3.3748245 8.087244 -4.6405835 0.3218369 4.964249 6.9085207 -0.7559988 3.3040268 4.3455358 -1.6537173 1.0732725 -5.4438095 -6.4596076 -4.3782735 -0.22268647 -2.4276478 -1.6205512 -3.4652011 0.052289695 -0.68855274 0.6971779 1.3156452 1.9982542 -1.2017698 4.551099 2.0380888 -0.50958514 -0.19072284 1.1731143 -2.9040344 -4.0524473 -6.9598727 9.858749 7.7869425 7.754447 1.6082017 -5.3235407 0.5809044 -0.6060905 0.66565895 -0.611085 -0.3503524 -2.12894 9.257677 -4.2709975 -2.2982538 -6.856187 -0.8344272 -0.8240758 2.0257652 0.5900942 1.9584398 0.06319289 -4.5458145 0.90650916 -2.91625 -7.45421 -6.7834873 -2.6080284 5.757225 1.6012888 0.7505289 -6.4237843 2.5420506 -0.2846362 -4.1146913 -2.1382008 -3.3337426 -1.3886987 8.021672 -3.9655504 2.0245283 -1.4346241 2.7964487 6.884135 4.28498 -0.9829937 -4.445501 -2.0669448 8.087122 -6.644738 4.8884277 5.9322205 -2.9524362 1.3145856 3.725049 1.580231 -6.58041 1.2915099 9.304742 5.6499243 -1.5911446 -4.9443116 2.0158265 7.6275434 -2.772882 -1.7163585 -2.9423106 4.8448176 10.034464 -6.483899 -0.8807462 0.61453986 -5.572764 0.61663413 9.506199 -3.5306358 -13.345977 2.0877843 -3.1026292 1.2915944 5.3332896 0.45495605 0.36665797 -8.305973 -2.394864 0.13482107 -1.9068984 -3.020676 10.058106 -3.468113 10.080117 4.2767406 -3.224084 -3.9522216 0.6141674 1.10104 6.2726502 -2.8613997 1.7518799 -2.687996 4.3009048 0.888051 -3.5966349 2.4782119 5.2925334 -1.2625514 -8.558119 -3.7782474 2.6074095 -1.7131162 -6.1895833 3.9567425 -1.0113757 0.54329145 5.095862 -2.5439498 0.67658144 0.8369596 -6.91396 -2.8526907 4.2130065 -2.1014977 -2.3590884 -1.7207973 0.8581075 -8.9671135 1.2257384 3.4563437 -0.017411996 1.1668911 -1.1945044 -1.7236111 5.6476564 2.5600717 -2.6444745 6.6899743 1.1236457 0.25927162 5.0361753 1.3613344 -1.0745354 4.576135 -1.4258738 -3.7238836 2.081879 -9.370364 -6.499584 -3.2428217 -5.3881116 -0.17005901 9.476937 -3.782772 2.2833674 -5.743689 2.5561674 9.643147 3.2665184 -2.8045497 -4.1797237 -1.243532 -3.4990487 0.97816014 1.8325278 -2.1709952 0.59708273 -6.452035 -5.452774 0.49915206 0.9418754 -3.1177323 4.7549376 0.32267046 -3.3638852 1.4505136 0.81057805 4.885398 4.4256954 -0.6381246 -4.284097 -0.72273946 2.9931521 -4.7951007 1.5615201 -7.645226 -0.958954 -5.341142 -4.953179 6.086234 -7.9142423 -0.29021603 -2.7099986 0.80087 -0.5309917 5.2204432 3.4825678 -2.4568 0.47798032 9.881178 11.045746 -2.2316248 4.9613757 4.938789 1.7997956 -0.64331967 -8.707474 -7.658391 -5.5548415 8.081862 4.905558 -5.184711 3.5185347 -0.31160384 7.4449425 1.855816 0.6201966 2.1317089 7.7763467 -2.547165 3.035229 -4.7232614 2.0031695 -0.69636977 1.5139774 5.926902	Biochanin A(1-) is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.
54549907	2.048124 10.749448 6.8132434 -10.3948345 6.8660326 -26.027327 -3.4827638 10.985273 1.2511222 10.352404 10.7144785 -20.634113 -8.014243 1.9856257 3.1084964 -12.182466 -1.7142179 1.4282048 -36.15458 8.899749 -17.607538 -17.226341 -8.853584 -26.605038 -11.119644 14.674124 2.3284454 17.283524 -12.54178 -12.019292 1.9072009 -9.041919 -0.6587435 18.670494 23.784079 10.496727 -14.573625 33.386425 -3.987514 10.113713 -13.852387 -14.259823 -0.2789382 1.6560243 -20.154835 0.38572562 -2.137659 9.456912 -3.0710087 30.451975 15.742767 6.49271 18.63573 10.184811 16.731297 -10.272312 -2.24423 5.6983976 -2.788705 -8.469302 0.6700746 -23.391865 1.7709266 22.603273 3.8334208 0.28506866 1.1866882 0.6872545 4.4388127 -9.482804 1.0666676 -3.0377154 -11.867797 13.559374 -3.4347155 -7.4703507 -14.419626 22.74062 2.5840423 7.829167 -15.650607 -9.337246 -3.7193289 14.816417 6.665453 -2.0479813 10.786138 9.037882 27.743694 -11.662762 4.590529 9.571778 5.808211 -0.44918987 0.7056091 -5.5938163 12.337094 0.27027684 7.213509 13.806646 11.670988 10.123954 -20.97697 2.8507173 -6.517938 13.08183 2.3066878 3.9826093 8.267409 17.727709 -18.95896 16.430563 -6.5230703 -6.7590337 15.2469425 -7.8943357 -5.5885 10.5343685 15.864844 27.222141 29.712301 10.16723 -25.156956 -7.5999923 12.025999 -39.13946 25.696844 20.882492 -6.621222 16.27665 20.948288 -10.819053 -12.794514 20.6464 26.881046 -1.682394 16.40377 0.9504828 31.91405 9.816986 -21.974628 2.7826064 5.5237427 9.7709255 40.3939 -27.630514 -17.99401 33.2593 -22.245773 3.9095855 16.707394 -0.11910246 -12.550675 5.3384953 -9.571811 12.599196 24.320107 23.881063 39.656624 -2.1965141 -28.49897 3.961132 -19.049126 -10.344334 18.978058 -0.11863218 32.76392 19.912182 -16.207535 11.519599 15.962824 23.789722 4.679018 -2.752555 -7.3130736 1.5078557 34.39344 19.40465 -24.437372 -25.483746 -7.2727585 9.758413 -16.15016 2.5160897 13.564228 7.87732 2.4018023 -5.9594545 12.939681 13.919769 10.872496 27.590534 -2.617798 7.1171083 -0.84406257 7.0981884 2.756703 13.437788 9.714674 3.3549151 -11.887038 -7.7445145 12.989125 19.685598 8.55722 -11.822884 -2.8000183 1.1552573 -0.04095637 10.605876 -8.42421 -4.0128083 0.8036126 -17.809013 -3.7516084 4.9275146 -13.190226 -3.1987834 15.021973 -13.815544 -10.737737 6.5763397 -10.973769 15.106261 -31.41323 -8.177356 -16.82166 3.3232982 -4.811569 17.844467 -1.9370093 8.595345 -5.768104 -3.4407144 -1.1661556 1.4824938 29.652931 1.7811142 -20.078495 -2.7239442 -5.160386 -9.627954 4.891488 -5.9100227 11.7783575 10.725595 10.347617 -12.581865 -9.9992 10.470516 10.643348 2.3449674 -4.6262646 8.080406 5.273678 1.0176075 8.143511 -26.240646 -17.786514 -5.088786 -1.5254402 -14.762199 3.3998504 -6.5420747 12.131464 -7.9364057 7.906625 -6.2025948 20.42086 -3.7070737 -7.118683 -7.415678 0.6127466 6.8046594 17.383432 30.202219 -7.6599903 -13.640575 22.119219 -3.3534036 -8.286119 -7.617984 -4.8677087 -2.940555 28.455452 -3.1760714 0.028863162 -3.2750874 24.02242 14.494864 20.492756 -2.0835304 25.907873 -2.0818865 10.260014 -23.369312 5.7357016 -3.8514981 16.090218 12.368787	3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl alpha-D-galactosyl-(1->4)-beta-D-galactoside is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a disaccharide derivative.
35755714	-3.5210326 6.5137362 0.6010433 -2.5832899 -1.2785174 -16.298635 -6.179082 2.0723832 3.5917952 2.4132621 6.963192 -9.002138 -4.4059715 13.605957 7.7068377 -2.8319652 5.978409 -2.8099527 -19.565413 9.889933 -6.9059925 -8.726645 -3.2655215 -7.4855657 -2.7029667 0.51281583 -1.4614259 9.15923 -1.529659 -4.507007 -0.7123634 -1.9116707 6.0279546 7.086883 7.2849026 4.872161 0.19243374 4.781336 3.0580842 -0.43590382 -6.0512786 3.7905447 -1.9813676 -5.9175725 1.2180885 -3.0089517 8.0788 -3.5677621 0.855191 12.394485 10.3026285 -2.1138482 6.4879904 4.613668 4.645755 2.0198784 -6.360239 -2.2325475 -6.6462593 -1.1587684 -0.61964864 -4.4046817 -2.9856071 3.4276261 -2.2616062 0.31031632 1.9707232 3.5532143 -0.8143031 0.98435324 3.2621906 1.887823 -5.139508 1.9595997 -3.1942356 -6.1400976 -13.423402 14.4842615 6.2762566 8.932847 -2.8830163 -9.062246 -0.68157405 1.0866243 2.0632057 -2.31483 1.8949027 -1.454563 11.301055 -4.265774 -2.7455695 -7.8697286 -0.9470701 1.195662 1.2464292 -0.50217026 4.267662 1.5299457 -3.8063078 -2.1774998 1.8589547 -8.105199 -10.729747 -2.7658596 7.535338 3.8488138 -0.115523815 -6.0746956 3.4736092 0.49243143 -6.611037 -0.27825618 -2.0778527 -1.3932705 13.560495 -7.486968 -0.036868587 0.5281482 7.5626125 8.304763 8.423637 0.3185219 -8.674628 -4.9491315 10.077306 -14.49039 10.697416 8.384278 -9.551182 3.6751695 3.2765532 2.6232018 -12.021131 7.0451584 18.23946 7.9990797 0.5821376 -5.890168 7.574607 12.367441 -5.5743914 -2.978902 -0.58531594 7.495142 19.455301 -8.781801 -3.0376503 5.737024 -8.997919 1.036573 12.724356 -2.9126186 -16.987457 2.6100936 -3.9473193 5.0656643 11.751523 2.3599527 6.7491493 -10.62517 -10.543189 1.8819504 -4.9067316 -3.9721112 11.825096 -5.4065084 21.225424 8.09683 -6.9070296 -3.7643673 3.464267 5.3544836 9.015213 -2.577366 2.5489066 -1.5539368 8.703974 5.2450094 -5.2620387 1.4183147 2.2726774 -0.34473678 -12.256482 -3.101986 3.4806094 -3.706315 -6.2314134 1.3933315 0.58489686 1.0057746 8.150801 0.1652662 1.8064477 2.5344245 -7.576126 0.9281723 4.548462 -1.27662 -1.8260814 -1.892678 1.0902197 -8.417829 3.9771938 8.940082 0.7187178 0.086559206 -1.1926584 -0.94471896 5.1517935 6.031773 -2.3854914 5.4751916 -2.7488353 -0.2602139 3.5978937 4.2385893 -2.8307893 5.0298834 0.3075257 -5.1922874 1.8496937 -10.572345 -6.083218 0.3921978 -7.9190955 -5.600712 6.056937 -2.581859 3.545239 -4.316396 3.6239803 11.53614 3.830502 -1.3961387 -4.104405 -0.57752293 2.0782032 0.101863414 -4.2705007 -3.7542214 -0.7287195 -7.997513 -7.2606797 -0.7143805 4.6466737 -1.8760009 5.664071 -2.335324 -4.844434 0.5583242 2.438135 7.4939823 2.7170882 1.7832785 -1.4703857 3.7370207 4.0043573 -11.880373 -0.03496871 -5.4025 -3.4960666 -5.715972 -4.116935 5.3493953 -7.5618753 -1.8133664 -0.79213417 2.127627 4.2977266 5.5154643 4.574665 -3.0379 2.304054 12.180087 15.908605 2.9373474 5.5932546 2.411133 3.5603535 0.355474 -8.807457 -9.051949 -6.1769176 6.5816827 9.055446 -7.0769677 2.1837616 -2.3518133 11.210009 2.4331071 3.5318472 -0.9068316 13.745745 -4.014142 4.0823193 -8.943188 -0.42142475 -3.7465203 5.235018 6.126373	Wogonin 7-O-beta-D-glucuronate is the monocarboxylic acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a wogonin 7-O-beta-D-glucuronide.
11439282	-2.8731263 1.9197111 -3.385006 -0.96538603 -1.8494562 -6.443254 -4.7914968 2.0239558 2.2728648 1.7135618 8.379409 -9.286354 -1.8294338 14.447285 7.1958404 -1.5091735 9.430915 -0.24295631 -15.040136 3.9333088 -2.9598072 -8.981337 0.21774258 -2.6032424 0.0061667114 -0.40202293 -1.303805 11.3007345 -2.5224895 -4.0469646 1.3421425 -2.11119 4.390718 4.934502 3.423597 3.4200215 -0.09418382 3.2369719 -0.5974919 -2.9433503 -1.004452 3.1301613 0.15787795 -9.734518 2.410348 -4.1195393 6.710314 -4.51979 4.2151036 7.2486315 5.1731863 -2.368156 5.0753474 4.7410235 -0.7234998 4.724632 -7.009299 -3.0474627 -4.126865 -2.3828843 -0.16665617 -2.638717 -2.9931157 4.811867 -1.6149437 -3.030964 3.7036266 5.585679 0.10303695 3.0226796 0.80054307 -4.0975084 -2.8728116 1.1193165 -0.68690974 -4.525826 -5.515272 12.216326 8.752266 8.8321 -1.1316324 -4.728837 -0.47642154 1.5413519 1.3415308 -1.7505178 -1.7419364 -4.747135 10.387955 -4.0739503 -1.5541708 -4.7758465 -0.5357502 -0.8280157 2.4385016 3.4674895 2.5827343 2.5796492 -3.315796 -1.1265036 -0.1237093 -10.249297 -7.779742 -1.0665333 5.557275 4.124937 0.79224503 -6.294948 2.1693444 -0.7716958 -6.2871723 1.4678843 -3.3367572 -1.3035864 8.977499 -5.0051603 0.5569539 -3.033189 4.371928 9.044008 4.925334 1.5244782 -5.10814 -2.1377323 8.379138 -9.198935 7.509044 3.769545 -6.283456 5.0347743 3.0268416 0.98808116 -8.900033 2.753407 12.42694 5.794471 -1.6441271 -2.4254792 4.5186586 11.109879 -4.4710183 -3.4810505 -2.9584274 5.8382244 9.261397 -6.1119637 -3.0645187 2.1826737 -7.3831577 -1.4243408 5.785984 -2.7006912 -15.51421 3.7976172 -3.0713258 1.9950725 7.1790004 1.8682206 1.7378556 -8.630713 -4.1058664 2.3000844 -1.4818708 -5.244026 7.456853 -2.5829134 12.067832 6.6260166 -5.223664 -5.843797 1.6816231 6.228807 5.016441 -1.9639789 -0.24033289 -1.399841 2.247713 2.2622995 -3.5108173 2.316299 2.4451568 -1.9431401 -8.715567 -4.133409 3.4757853 -2.937882 -7.7379503 5.2403636 2.2671998 1.7522675 4.488352 -0.6505508 0.49655342 0.70575833 -3.377084 -1.2747223 3.9720118 -3.9059024 -1.4484266 -0.81166875 2.0125046 -6.592422 2.670069 6.0321774 -0.9421239 0.44235995 0.21881476 -1.9242852 5.391152 2.174642 -3.0071564 5.363894 -0.7687113 -3.5552752 3.201319 1.2468542 0.49957716 5.327791 -2.156218 -2.3355255 2.9062734 -8.738112 -5.098576 -1.3302157 -5.157501 -3.693203 6.3084946 -2.9935565 3.1891031 -3.3613873 4.87286 7.9863877 2.6563568 -2.4273508 -3.4016328 -0.5584748 -0.50084597 0.36726537 -1.9052831 -5.467794 0.4473247 -5.741848 -6.6583023 0.5695994 1.619627 -1.1082548 3.7475617 1.2342347 -3.169988 -0.42247653 1.9478668 5.4767313 3.37882 1.1119639 -4.110982 0.1446811 3.7725425 -6.5898056 2.3633404 -5.8346047 -2.0632277 -5.0465546 -5.6160626 4.5582924 -6.9652324 0.68478894 -0.8433968 0.86017615 1.9995683 3.9536707 6.174618 -5.5829225 -0.12084921 10.930721 9.447406 -2.0352633 4.7078023 6.7856717 2.1029954 -1.8327695 -12.936548 -5.7292147 -5.9622493 7.324736 5.5187883 -5.966303 0.09443802 0.682722 9.861639 2.4147968 1.9980884 -0.080106944 11.114501 -1.7506981 0.4685107 -6.440851 2.0677702 -2.3175538 2.5444117 5.160044	6-O-methyl-2-deprenylrheediaxanthone B is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by hydroxy groups at positions 5 and 10, a methoxy group at position 9 and methyl groups at positions 1, 1 and 2 and an oxo group at position 6. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is an organic heterotetracyclic compound, a member of phenols, an aromatic ether and a cyclic ether.
44584504	2.7565286 5.0066 -5.18598 -3.2468512 -6.400262 -4.680596 -5.7376795 0.93176156 0.21359 6.903858 4.815315 -5.095677 2.2814183 9.984883 2.5258749 -2.2603967 5.6744523 -2.086387 -9.61347 3.0354192 -3.148796 -6.5595446 -7.0325117 -4.8002157 -6.156861 -0.69516075 2.1557102 13.891237 -0.9413484 -4.9164343 1.8487892 -2.688582 0.5667706 6.030169 10.091834 1.8577363 0.48614743 2.8906014 -2.0979075 -1.269455 -0.28561687 3.0856268 4.6564746 -4.1543055 -2.916612 -4.7797465 3.006727 -1.7932614 0.10766018 5.8704233 7.838142 -4.118784 5.216166 3.896211 3.5746837 0.91573614 -0.88843155 -0.44472793 -1.0712109 -2.6868145 3.0773604 -4.8244915 -2.062081 9.2642765 -3.6675918 1.5531003 3.9613988 2.4523647 2.732633 -1.6969887 1.4349352 3.8408096 -6.3847847 -1.0792239 1.371422 -1.5551527 -6.796358 8.227642 5.948712 3.272147 -4.5422144 -0.8249201 1.1412634 6.7297773 2.8864248 -4.705502 2.3630853 -5.0400267 11.6006155 -5.3200254 -1.2008202 -0.062878646 1.8725001 1.5209321 -3.8950284 2.17867 2.5304987 0.79320824 -1.1137794 -2.2282212 3.1656792 -6.420719 -7.745461 -1.5012946 2.177162 3.413753 -2.6036098 -3.7699485 -0.8048132 3.0774174 -3.563233 0.197687 -4.8564777 -2.2086246 3.9105747 -4.3723288 -1.5314518 3.1955159 6.7858167 7.7280226 3.506121 1.7126038 1.413382 -0.65350956 5.1153955 -12.680852 10.285928 5.986441 -3.826515 7.7965326 6.709441 0.9027 -11.017882 4.07875 10.20092 0.9419811 2.1649015 4.3331013 10.245422 9.034816 -3.8462546 -1.6535634 -2.441692 5.778398 4.545631 -10.864023 -3.0573394 4.3103814 -8.128839 -0.37993366 -2.8574615 -3.1685462 -11.8823595 5.0003343 3.6732297 -3.5632248 5.3420377 5.5267277 6.2358966 -5.4567866 -9.50845 2.5626373 -4.113972 -6.286073 -1.4217156 -1.9990914 6.3425894 6.986397 -7.220037 -1.5020093 0.36421722 7.531948 2.558732 3.633932 -3.6023011 -3.0297253 4.376596 9.518231 -2.5266232 -0.24789031 0.6563562 3.121981 -6.740576 -1.3996851 3.7056491 -0.42389685 -4.621949 2.1107159 1.5173752 2.7080152 3.616225 6.653778 3.3662584 -2.0921228 0.70512104 1.4244916 6.292394 0.071647815 2.8672116 4.653795 1.5833488 -2.714775 3.6926982 7.6954646 1.4532557 0.72576 2.6172762 -4.590596 2.9624856 3.0566475 -0.08669459 0.07728827 -0.3909264 -5.3380814 1.3388232 3.1937037 1.1667421 -1.3327004 1.7881243 -1.5074713 1.9337896 -1.4032509 -4.7979474 2.1063688 -6.617098 -1.5604101 -1.9435525 -0.15322584 -1.412506 2.5661073 3.7068312 2.6120532 3.0328932 -3.8918295 3.6915498 1.7860277 2.1722112 -1.2076917 -2.6949553 -6.3475256 -3.5792556 -2.379771 -2.9209547 -0.62294745 -2.048373 0.26213527 1.4845216 1.4133071 -4.203868 -2.3550045 3.556309 3.9419947 0.6754568 2.9188204 0.55186516 2.0247183 5.5001273 -4.5269594 -1.1851134 -0.54680616 -4.123635 -2.390478 -5.674171 -1.1618531 -6.161318 1.3980881 2.219318 0.5441779 3.9078293 1.0059351 -1.5740371 -3.8451233 -0.39013198 6.712281 3.5124087 -2.6579309 1.4765366 2.6904025 1.1407745 -2.8633058 -12.557299 2.371124 -3.9801288 3.1280704 4.880809 -5.469523 -5.749433 -0.32932422 6.966684 4.1597843 3.4379902 0.67060935 9.038594 -1.3606595 -1.6537702 -11.036283 2.9468915 -1.8129207 -1.2755181 5.151752	Dilopholide is a diterpenoid isolated from the brown alga Dilophus ligulatus and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a bridged compound and an acetate ester.
135867728	-0.8852615 5.951065 -3.8406138 0.46070403 -2.3172684 -4.3181934 -3.7019756 2.3314188 0.50228477 1.2277677 2.6243315 -5.3175797 1.1646518 4.9141154 -0.9190885 -1.2173772 0.9694324 1.487072 -8.855809 2.3992295 -3.4862528 -3.7304254 -3.1265512 -3.0991173 -3.7485964 -0.113405034 0.20725058 2.9343114 -0.764475 -3.32304 0.21770902 -1.2920877 3.205659 6.302668 4.1051197 4.3384624 -0.40835547 0.5863319 1.0932045 -0.2618717 1.6549835 1.4334679 -2.3418498 -2.917243 -3.0487444 -0.19924779 1.5181191 1.0671364 -0.30984744 0.81483287 4.2242985 -1.7255644 1.1441915 4.10528 0.9482342 -1.2156055 1.6421921 -3.5713513 -3.1951478 -1.2042624 -0.21777296 0.9448904 1.0812161 2.6112618 -4.713147 0.32555097 1.8303779 5.870271 -0.9099337 1.2196006 2.1491435 2.2313094 -6.7807803 -3.8199954 -0.74187756 -1.3692364 -3.7585719 3.1956642 6.215025 5.2848744 -1.0518651 -5.502331 1.5972157 5.2480793 0.2542211 -0.9160075 2.018024 1.4676381 3.3138103 -3.6011527 -2.5905724 -0.8854581 0.24230343 1.8912429 -3.2675562 4.2357078 1.7479548 -3.071972 -1.9068066 -0.89084285 0.5532439 -3.715482 -5.99512 -2.1901312 4.5091033 -2.1755424 1.9348447 0.41133147 -1.7122886 3.5945694 -2.0203292 -2.8368094 -4.4323573 -2.3212967 6.2695217 -1.7662729 2.7302797 0.46681488 3.1151545 4.878585 2.389973 -1.9061692 -7.742699 -2.8950076 4.2681193 -2.2963703 9.600136 2.1514878 0.2608456 5.244783 4.6435833 0.38551718 -8.405256 3.0807176 9.960444 0.29125017 2.4582217 0.31381214 7.49286 7.517047 0.56697345 -5.0057306 -0.3695778 6.718998 5.109821 -1.4522934 -2.7301462 5.3940597 -4.070609 0.06866977 2.1993914 1.8128539 -12.3233795 -1.1686766 -0.33523765 -3.0201716 9.082858 1.1708704 1.4362512 -6.0820475 -2.229761 0.4210612 -6.8533335 -2.4426675 2.5075295 -6.3262906 6.5751305 4.1140137 -2.3369205 -1.8002574 -2.322836 -2.0290718 4.70785 -3.3220496 2.6851456 -1.2605487 3.5004764 3.6439137 2.3107529 2.5119512 0.81770873 -2.5919788 -1.8147786 -1.5517498 5.295097 -4.0165825 -3.301311 3.5864983 2.7891948 -2.5696526 7.8235083 3.2998657 0.73854685 -2.8274064 -4.3363047 1.4715981 2.4821467 -1.8361787 -0.5773718 -1.6455722 0.36422133 -5.3050623 2.7661042 4.7962875 0.13580567 3.0751104 2.383368 -3.1455832 4.535611 2.4386802 1.9498969 6.076255 4.0626135 3.9414551 7.0910587 2.5405426 1.2687546 1.8207028 -2.3853033 -0.05918035 2.0024574 -8.4932375 -4.239983 -0.16354439 -7.323274 -2.2953713 2.868834 -5.108914 -0.29051977 -2.977736 -1.6936774 3.325813 -1.6276188 -2.1031532 1.2292378 1.547858 2.6391253 -0.43015164 3.5414875 -0.85410833 3.288293 -5.1379385 -3.662314 -0.3971511 -0.6998362 -3.8622718 3.1484883 1.5892833 0.42500186 1.0280496 6.164049 1.4009277 0.8854068 3.4116044 -2.099523 2.0403848 2.7508492 -5.195648 1.7203995 -2.8764234 -1.512325 -4.592519 -5.15727 2.8325875 -5.0195103 1.346611 0.8551928 1.3570046 2.3373265 0.63641655 0.7477863 2.6372545 0.9400949 3.1767707 3.5216227 -2.5222702 3.3507159 0.56689894 -0.68277043 -1.9835497 -3.192138 -2.2651906 -0.028880894 1.631214 2.8610642 -4.0010066 -1.4609879 1.3624687 2.0714722 -3.345914 1.9322263 -2.3569965 5.4573603 -2.8207633 -0.9334018 -4.3375587 1.2776743 -0.5328219 0.38206697 1.3620008	6-pyruvoyl-7,8-dihydropterin is a 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position.
10627002	2.2200704 7.46405 1.0568944 -10.832951 1.2039554 -8.131096 -6.716948 9.776798 -7.2098036 6.849894 7.361124 -14.9443 2.008399 1.942493 -1.4979678 -6.782411 -0.8005588 8.552547 -17.288548 0.39276722 -9.009306 -8.397731 -2.3017898 -19.926363 -5.0964003 13.085875 1.3364096 15.205349 -8.9843 -9.78112 2.6754467 -8.502713 -1.8084807 9.689226 13.234915 10.009858 -7.3454375 20.749733 -6.5429516 9.552836 -3.299748 -14.177641 0.22208686 -4.178958 -14.276465 -1.5605364 -3.5285516 4.338006 -1.5140713 11.780761 12.057671 5.5765176 10.691896 8.46408 6.800005 -10.366159 1.7752986 -1.8479348 1.1692225 -4.5662026 -2.6794455 -17.567495 0.66112643 20.216702 9.470102 1.3732501 0.21250188 0.49240226 3.8599384 -4.3905334 0.6207185 -3.3290257 -7.103552 8.926241 -3.1633918 0.3164048 -2.2819731 12.302333 4.7499084 4.8161736 -11.862211 -2.1368325 4.5148234 11.55024 3.894064 -3.1518877 7.1748447 2.853477 21.23571 -10.042787 3.2339442 8.464314 9.310507 -3.3970857 1.0506637 -0.013751671 1.1917278 1.5709863 6.143143 10.917026 8.172099 5.559676 -10.163963 -2.2067647 -10.099484 8.02701 1.6909399 3.409935 5.43674 11.996138 -8.11146 7.4885087 -13.547264 -3.86121 3.871762 -2.8807523 -3.4270408 5.511614 11.244008 17.222351 18.5038 7.059074 -10.9835205 -0.82755387 7.2139225 -23.942999 12.60389 17.561272 -1.2348369 10.190807 19.279774 -9.325858 -7.2237973 5.811439 14.36172 -4.7409077 6.1945233 4.682325 21.216192 0.8180915 -11.432414 1.6305951 1.1504481 8.23652 16.85017 -23.217861 -7.766829 15.6355505 -14.2971115 1.2934538 4.6995015 -2.3005483 -15.366624 6.3307605 -7.2220078 4.1635556 9.901372 15.463678 21.34722 -2.3137805 -14.524487 5.661787 -8.003138 -12.400828 12.5095625 3.468351 10.205745 13.828882 -6.7675524 10.339544 5.2057643 14.962085 -0.97712916 0.59041536 -5.4529543 -1.3499266 20.39695 8.699058 -18.492287 -18.956413 1.086014 2.207342 -9.658186 0.96876276 11.399854 5.466164 -4.137889 1.8689561 10.948244 14.018392 3.8318467 19.563526 -5.6521087 -1.5109129 0.53689736 2.9972315 1.4041659 9.492443 8.327006 2.9655042 -8.81465 -2.0110636 5.3749366 5.5231915 4.069553 -11.408506 -0.20851092 -2.1113389 2.7317982 -0.11151749 -3.8897007 0.21692264 8.957188 -14.541642 -0.9376266 -1.4715775 -9.573324 -2.201224 12.539571 -8.403541 -5.6605515 6.1579885 -7.4699893 7.6771884 -28.322744 2.261378 -8.575581 -0.5651637 -9.642356 11.541527 0.76597285 3.4357004 -4.7551537 -6.937463 2.755175 -1.7933384 16.97545 0.15225121 -7.262758 -1.3155512 -4.4457355 -7.6739235 2.5594425 -4.284269 7.018827 6.2883024 3.2575576 -4.7464104 -7.325458 10.530974 11.340248 0.5043245 -1.7042034 7.385385 2.1374667 -5.449476 11.443972 -12.411263 -11.236101 -5.674156 1.8367434 -8.574196 -2.9099941 -5.851849 5.7829113 1.0576876 3.256733 -9.892958 12.608883 -3.6902962 -6.3534856 -7.079675 -1.5993721 3.5683188 3.1711342 16.963575 -5.24537 -4.7019424 11.887529 -6.887042 -11.791595 -1.0908577 -4.490422 -0.5346891 15.851198 5.167209 -1.1731229 -0.93957627 13.257079 10.564761 9.695399 3.457595 12.050595 -2.3712494 4.421281 -12.961341 9.725619 -1.9966762 4.218565 9.749123	Cohibin D is a member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has a role as a mouse metabolite and a rat metabolite.
144	-2.4289727 2.7196107 -1.7377034 -1.4778328 1.3718424 -6.3122206 -2.3163083 2.3286798 -2.346038 0.18985292 3.0516577 -5.46521 1.9690377 4.7535896 2.6111915 -0.6468427 1.473579 1.3438474 -8.304742 4.6589994 -4.0767384 -4.0989428 -0.3744815 -4.8461733 0.25618488 0.25979495 -0.45653218 3.7438953 -3.0957727 -2.779359 -1.4985551 -1.6244389 3.4051495 2.0576015 0.75993216 2.846462 0.38768303 2.947787 -0.10960361 2.3555615 -1.2206497 0.59940755 -0.014156282 -2.7805138 -2.1452868 -0.89094174 3.528481 0.05246999 -0.7147924 3.9841406 3.1673198 1.1911485 1.2574877 2.47536 -0.19605488 -1.0316494 -2.3826437 -2.9025486 -2.2261395 -1.5374128 -3.6158855 -1.1603569 1.5457695 1.9227288 -2.9012265 2.0649366 -0.48705053 0.9221728 -1.1239374 1.9583206 1.2693578 3.2199671 -1.5539175 -0.50971353 -2.117662 -0.93903136 -3.4268582 3.3725998 3.2883544 6.459941 0.06277025 -1.5161791 0.14700304 1.5059083 -0.25819105 -0.82274044 1.7647963 0.026233763 4.0368924 -0.9491396 -0.95876896 -1.8402216 -1.4946643 1.137804 0.1120711 1.1207281 -0.23889409 0.09372519 -6.336834 -0.2871449 -0.17164165 -1.495812 -4.8580055 -3.007001 3.0994186 -1.1715205 1.4366393 -2.694294 -0.010921933 0.4552493 -0.6766414 -4.503282 -3.2050636 -0.37646788 4.067282 -3.4910529 4.672739 0.88934743 2.1458097 5.6687117 1.2600288 -0.48102307 -5.416201 -0.39907065 4.846681 -3.9304748 3.685144 5.2032366 0.012920931 1.2919669 6.1649117 0.10020296 -5.6282215 1.2043046 6.917093 2.0716858 -1.8699578 -3.7966344 4.777152 4.307561 -2.6701102 -0.060705364 0.38089567 4.3174934 8.520948 -5.818845 -1.430931 1.2695485 -5.346614 2.595838 5.285306 -1.1834606 -9.682812 1.0232437 -1.2804635 1.242575 5.593203 0.9951861 1.3649876 -4.9921875 -1.7807063 0.9377674 -1.3327392 -4.696717 3.5241947 -5.0515137 7.1293044 2.488705 -0.889304 -2.2122178 -2.5229383 1.1013534 4.1640286 -1.8032743 1.6174979 -2.1038141 4.965998 1.2865107 -3.7009625 -2.9516926 6.6010337 -2.3104157 -4.5891843 -1.3911957 5.6514087 -0.12869897 -4.7740808 1.4443816 0.28801802 1.2061111 7.230247 1.1139053 0.81605434 -2.249909 -4.6621428 1.1831255 2.6323726 -0.36891815 -1.1268039 -3.179151 -0.4780876 -6.9885077 2.4256582 0.14733797 -0.5131455 0.26568305 1.396572 -0.7474185 5.006736 2.8578503 -0.18714957 5.3239317 0.40021446 -0.18434162 4.5405173 0.9267584 -3.300635 2.001394 0.4519835 -2.4180825 -0.246056 -3.0587025 -4.0209603 -0.5026461 -7.3447165 0.16292566 0.7524931 -1.9372056 -0.33458042 -0.8863317 0.7563031 5.7076297 0.25847656 -2.1422322 -1.4002802 0.22260162 0.49342597 0.38650113 0.93273336 -0.84844136 1.8322631 -3.0721607 -2.1097395 -0.31685564 0.67648864 -3.1619031 0.6100562 -0.057266384 -2.2051606 2.606496 2.5058503 4.366031 -0.27784762 1.2783518 -4.6477985 0.30019936 3.605987 -5.921716 1.4353669 -2.720147 -0.4449932 -3.5483992 -3.5214252 1.7725489 -3.9494972 -0.20449749 2.2412987 0.96108836 1.5211954 0.62673897 0.3353827 -0.46491978 0.51304513 7.2351637 7.3004875 -2.4601333 2.704611 2.3832464 -0.8843732 -2.2820582 -4.3716383 -5.3351564 -3.3968077 4.1062546 4.2482986 -4.5326314 2.743213 0.64281684 4.6454105 -1.0569055 4.051021 0.075767815 4.8232737 -2.8324504 0.17001909 -2.4682748 1.2731037 -0.30985764 2.4074004 2.4931998	5-hydroxytryptophan is a tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has a role as a human metabolite and a neurotransmitter.
86289937	-1.5355527 0.9246987 -0.7357745 -2.2114549 -1.5679661 -3.5063713 -0.6080199 3.3310375 -0.009616489 1.8192791 3.6576762 -5.422792 0.49413884 4.4822855 0.31596223 -3.1275942 -0.580822 -0.64622164 -5.9995103 3.652633 -4.9414396 -1.2808746 -6.3842163 -2.2929804 -1.605035 1.1391914 -1.054192 2.5694008 -0.14802535 -6.1243615 0.62523127 -2.9064915 -0.019475743 3.1313014 4.278766 -0.36005706 1.41545 3.724435 0.55279195 0.08148706 -2.6941288 -1.463359 -0.8297385 -1.6586112 -4.4339848 0.7941644 2.3244176 -0.24050778 0.19882497 1.3584945 3.8949037 -2.9823174 2.2858129 2.4768584 2.1604488 -0.93614966 -0.33913842 -2.429497 -4.391835 -2.0012622 -0.943732 -0.34074312 2.1731572 3.7965717 -2.3315284 1.9099106 0.16864677 -1.2090727 0.01935758 1.3164178 -0.28812677 0.7981643 -4.6760325 -1.5883032 -2.8469043 0.47199902 -2.9433565 0.5720582 1.5441389 4.1358786 -0.96157867 -1.3835363 0.38733786 3.6771166 -0.66834915 -0.61732656 3.5840807 1.0010202 1.3252971 -0.85687447 -2.6752067 -0.1611139 0.8584461 -1.6200391 -2.1614733 2.7919128 0.14477387 0.024642993 -0.5034544 -0.47759786 2.5995662 -0.7811584 -2.873674 0.23932469 -0.6969079 -0.45201427 3.092011 -1.22333 -2.2946658 3.5182302 0.15821561 -1.9566287 -3.6996582 -2.4985266 3.514195 -0.16431636 3.3112788 0.6856266 3.280858 2.596874 2.3685958 -0.6175329 -3.0974805 2.7949033 0.9603557 -4.02372 5.7680554 3.16309 1.3190391 2.1502287 4.441579 -1.3343009 -6.5193076 2.9041142 4.903017 1.068892 2.73659 -0.53870696 6.7602634 1.8535192 -0.82635784 0.24360403 2.003003 2.674499 4.3112903 -2.5019004 -0.6859708 4.713134 -4.1789365 1.1620537 2.056191 -1.1606869 -9.107089 -0.090662435 -0.850459 -1.3085108 3.8380587 2.7058082 2.807492 -2.00582 -2.007873 0.6788832 -4.884556 -2.3657637 1.0711808 -6.3613567 6.644032 3.5574505 -2.2077332 1.200417 0.41638237 1.3799882 2.9923902 0.120967746 0.9714327 -2.5281157 2.5286958 1.4790887 -0.903952 -2.5119913 2.7776315 -0.37334272 0.5151346 -1.5388818 2.92626 -3.8517778 -4.2643895 3.6358402 0.41555306 0.94071996 6.8139367 2.4943254 -1.6561544 -0.086664066 -1.3123305 0.21833356 -0.78026605 -0.91217744 0.74773735 0.61070955 1.3777865 -1.9592686 2.721537 2.142421 -0.15334323 0.11709131 1.9255819 -1.5516639 2.4404588 1.8168205 0.3772862 1.5706851 1.968949 2.7054958 2.3588974 3.1999967 -0.90923417 3.6209514 -0.35344 1.1296757 1.759792 -5.5960712 -2.2261665 0.24245334 -5.8869667 -1.1948733 -0.40553412 -3.0549405 -0.8648373 -0.29953194 0.33005267 2.7951634 -1.214908 -1.199707 1.9102988 -0.571002 1.475602 -1.3240823 -0.22294079 1.3552667 2.3762922 -2.899691 -2.1658316 -1.1453598 0.18136315 -1.7498438 0.6424606 0.96091515 -3.4437053 -1.0101534 3.925446 4.0081725 3.4829822 3.592032 -0.9599082 1.5009229 1.6145177 -4.8790407 0.2466167 -2.4598677 0.68829334 -0.7968526 -3.371274 -1.4374108 -1.7344217 1.450351 0.41908732 1.1791555 3.5011992 0.74481064 -0.07709448 -1.6574965 2.9746943 4.3376966 6.0129733 -4.531304 2.6442378 1.4123226 -4.1292305 -3.2427852 -2.2292793 -2.2528188 -4.871405 1.3751982 3.3537393 -2.6195412 -0.26836854 -0.37342447 1.4988594 -0.27909228 4.5323453 -0.51935124 4.328714 -5.6377554 -0.7771105 -4.549148 -1.7165245 3.3179207 2.875812 0.80296564	Ovothiol C zwitterion is an L-alpha-amino acid zwitterion formed from ovothiol C by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It derives from a L-histidine zwitterion. It is a tautomer of an ovothiol C.
71464686	-2.5059907 7.2620378 -0.8141916 -10.2214 1.6768028 -13.94785 -2.998994 6.9793577 -6.5214167 0.88391685 5.409852 -10.78781 1.3540341 -0.7897568 -1.2368557 -5.74545 -0.16529672 0.85311973 -13.288441 7.5139146 -11.13925 -7.384228 -3.6536975 -11.8765335 -3.3057256 2.9192622 4.36751 7.091294 -6.794029 -10.188892 -1.4284587 -5.3410406 3.4952133 8.695148 3.7266312 8.121618 -0.47851065 8.565013 -0.6972862 12.567657 -3.3620617 -0.6041722 -1.7347518 -2.5976808 -14.192054 -1.5770404 2.4156384 3.9080157 -3.8926244 9.171086 8.247614 4.0198083 2.346447 7.305208 5.237415 -3.8542051 4.391762 -1.6529328 -2.662562 -4.0501447 -3.326219 -4.7783966 9.747395 6.9768887 -8.091896 7.422835 3.5962152 3.3401093 0.20899497 2.279316 0.82335305 9.277133 -9.671883 0.74158293 -6.2854023 -0.27192608 -7.4523535 1.6422265 3.8287725 12.728675 -9.253622 -6.20339 -2.2490017 8.192353 4.2624836 -4.7357244 2.4965007 5.6371665 9.85146 -0.2549209 -1.9425582 0.37298173 -2.1364095 6.3269672 -0.9613948 1.8499668 0.06162101 -1.4591916 -8.731322 3.6105325 1.5934784 2.9335766 -7.9999084 -7.3800726 1.1550392 -4.011943 -1.2556711 -2.7266119 -0.2335052 8.386396 -7.0465665 -8.373288 -10.549721 1.162224 4.694776 -5.847979 6.5039835 7.209467 3.9736917 11.338184 5.340086 -0.5899971 -10.383434 -0.8108835 8.560879 -12.159148 13.336968 14.856526 -0.36494115 4.802482 17.607162 -0.34726238 -11.038766 9.6245365 11.797261 -1.3089145 -4.6994686 -5.1185474 16.616407 3.1023288 -4.053831 -2.8039446 3.3429236 10.79225 16.750599 -16.58712 -3.880908 7.71495 -12.722772 2.5024436 8.155155 -2.2264597 -12.788742 4.406466 -2.8783255 0.75850266 12.2446165 5.1298466 10.397258 -8.026193 -12.168017 1.2173208 -6.36141 -11.148286 5.5949664 -10.903299 17.368584 6.4636335 -6.278135 -0.16361019 -3.8996334 6.1313047 5.484419 -0.1927813 1.0887321 -6.6093793 17.418964 10.929614 -16.012999 -17.581696 13.233563 -3.9052446 -7.870588 3.4583325 11.997191 4.7478347 -7.0703716 3.0150657 4.3342195 7.3450413 14.621945 8.5952 1.9899913 -7.601837 -7.0922823 1.9575276 5.6182327 4.5570536 1.4064178 -4.0567856 -6.973709 -11.036749 4.90111 6.407271 -0.9845085 -2.9575002 6.996085 3.532866 9.118273 6.893003 0.4947325 5.7092476 1.8774381 -3.5026307 6.8380995 3.9773088 -11.675964 0.6834513 5.2246203 -1.703814 0.3311383 1.6595458 -8.457561 3.4045691 -17.566538 1.1202338 -2.4572263 1.9602847 -7.0188084 5.1092734 0.5720383 6.5632024 -8.934595 -5.084241 1.8049157 3.1137764 7.1473594 -0.097173184 -1.0418397 1.5747014 5.278637 -2.014727 -2.5242703 -1.4808565 3.839137 -6.8920546 0.37817967 -1.2552739 -7.338633 5.9738135 10.789837 6.6298437 -0.61411726 4.6435246 -7.4593873 0.10977569 12.290513 -9.528251 3.512702 -3.943201 1.7334906 -9.147556 -5.1317945 0.91335577 -0.2426965 0.49001506 5.15272 4.066817 8.248072 -3.9365892 -2.4797115 0.054012243 5.1235228 10.505987 13.734451 -2.5899642 0.5051611 2.4863667 -3.901803 -3.2548625 -9.650633 -4.452669 -3.4532356 5.997504 10.766955 -3.5360403 3.5794206 1.8346062 7.709358 -3.0435898 14.684426 -1.0798055 10.539165 -6.3698473 -1.2179027 -9.511086 2.557842 0.78440326 7.0592203 6.4436374	Glu-Lys-Trp-Ala is a tetrapeptide composed of L-glutamic acid, L-lysine, L-tryptophan and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-lysine, a L-tryptophan and a L-alanine.
7019105	-1.1738126 3.396651 1.2113785 -5.160246 -1.1115297 -5.812521 0.100019425 1.8446146 -1.3699796 0.42546213 2.706517 -4.3690057 -1.3309634 -1.6587238 -1.7499571 -1.4342191 -0.58435977 -1.1522722 -6.444839 3.4493256 -3.9851599 -3.9362519 -2.3515916 -3.5071855 -1.4668765 0.9720378 1.9056185 0.45338416 -1.5679022 -4.0174317 0.95397747 -2.567877 0.32385677 3.1445024 2.8037722 3.153535 -1.6640904 3.6104267 0.8077572 4.1877136 -1.7798135 -0.007399928 -1.3815349 -0.86459297 -4.4974213 0.64011097 -0.47774777 3.0584178 -2.264839 5.0464377 2.9322176 1.4591477 0.23917328 1.6929368 2.8237233 0.014866583 2.0867538 1.8567393 -0.4422189 -2.1327593 -0.47695464 -2.7927194 4.9163823 3.4830656 -4.126519 2.6716065 3.473012 1.9259958 -0.6849682 1.1929626 0.32965285 3.4634635 -3.1461535 -0.40400237 -2.752719 -0.6664417 -2.4989855 0.8073949 -0.0013354421 3.165179 -5.0539265 -2.926032 -1.2805547 2.9328754 3.582011 -1.9192533 0.84963083 3.7486362 4.0622215 0.49602237 -0.4001972 -0.6601156 -1.4436114 2.653362 0.079843745 1.4922445 0.73092043 0.19692005 -2.7038174 0.8432444 2.5139704 1.185158 -2.756888 -2.876408 -0.28141934 -2.3630438 -1.7712407 2.2789962 -0.23684059 1.4690744 -2.8540602 -2.51596 -2.454954 -0.26361257 1.9020066 -1.9007063 0.10978298 3.0838885 1.7852052 3.2383358 1.3911204 0.49310085 -4.7412195 -1.0046113 1.7149935 -2.9597695 5.0409966 5.6469655 -1.3521686 0.80369705 4.2854714 1.7775242 -3.3858087 4.1378174 5.3058634 -0.10151012 -1.3868752 -0.48538297 8.565023 0.0016389191 -1.7308345 -0.60016793 1.8966162 3.3992488 7.333358 -6.1176867 -2.2694151 4.6456 -3.5780487 1.1815112 2.4448783 -0.053642035 -3.475461 1.5530314 -0.3472245 1.4578246 5.404792 3.098663 4.701194 -1.8099523 -4.8931346 -0.5117759 -1.9910551 -3.009834 1.357504 -3.7359922 8.205892 1.3750927 -2.2796295 1.3451825 -0.24975933 3.0104043 2.3404474 -0.57493573 -1.1148865 -0.86777735 8.498421 5.935746 -5.2196393 -6.0981474 1.693805 -2.327325 -4.2443886 2.0080214 3.3754082 1.7037208 0.07252363 -0.15001279 2.7935176 2.0907385 4.5951886 3.9654915 1.7351671 -2.0898273 -1.373869 1.7169816 2.0789108 1.7595147 0.8865693 -1.405903 -2.640975 -1.849663 1.7397343 3.165025 0.5312662 -1.4200813 1.9232656 0.9735983 2.2070696 2.8404787 1.3809433 0.7079463 -0.2530038 -0.4577301 0.94734657 2.1444533 -3.883682 0.4508515 3.889552 -0.54415035 -0.60876286 2.1280024 -2.152631 3.8919067 -5.4007235 -0.23749247 -2.6871715 2.2742293 -3.3999228 2.624475 0.62679195 2.148983 -3.788634 -1.3802426 0.7271711 0.7063128 2.6134539 0.4676332 -2.4344912 -0.525085 1.785952 -0.4855746 -0.018829023 -0.75864816 2.6197171 -1.9263098 -1.5625584 -0.9811249 -2.115653 1.659029 4.3199277 2.476316 -1.0405554 1.7612742 -0.5623373 -0.9942042 3.9368422 -3.7791615 1.1178895 0.6460426 -0.4837137 -4.1401205 0.5184551 0.12819767 1.3950665 -0.18531221 3.432439 2.0566177 3.7868052 -2.8847027 -1.2118067 1.1267054 0.92111206 1.8706887 5.132973 1.4746834 -1.1285923 -1.206276 -1.0598563 -0.5157244 -3.009117 -0.07352169 0.29935783 0.937973 4.8866467 -1.9014778 0.53824604 1.1910657 3.1848023 -0.38575166 5.8133745 -2.490989 4.315713 -2.5708477 -0.66970944 -4.846025 -0.2652364 -0.37552345 3.7868123 2.174448	Ser-Ser is a dipeptide formed from two L-serine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-serine.
25354	-0.17341323 3.823957 -0.328674 -2.7645102 1.535326 -3.3442063 -3.4519348 2.651393 -4.382249 2.4024112 3.7609637 -2.3691568 1.108347 -0.052317467 1.6379502 -2.2692301 1.0998561 0.20182839 -4.175813 2.0293326 -3.3391323 -1.3762951 0.044963203 -4.8890853 0.29641905 0.06574389 0.6699238 3.0270407 -1.4579058 -4.252304 -1.1996787 -2.0873384 0.2574296 2.3298693 -0.22877292 3.4164355 1.9858853 2.6851234 -0.10735482 2.6213572 -2.6619873 0.58398765 0.90753186 -1.5890852 -2.950899 -1.1585438 3.0994236 -1.3577332 -1.0040904 2.089735 4.2071056 1.0806233 1.765186 2.0175238 -0.38294548 -1.9157981 0.40655258 -2.7716365 -2.3237233 -0.1878423 0.5059014 -0.9587331 1.5621661 1.9665838 0.028085928 1.6646403 -0.36061037 -1.0602429 -0.6881659 1.3864027 -0.4626991 1.3110524 -2.8090012 1.3804741 -0.95800585 -0.3509819 -1.6948682 1.5379848 1.5561049 2.7959304 -0.14461216 -2.0983503 0.1584605 1.6563118 -0.8063767 -1.5781517 0.87142754 -1.4429961 3.8714178 -0.40151256 -0.09405799 -1.4979237 0.03138467 1.9976351 0.52358097 0.17837673 0.2367462 -0.9900597 -2.403181 0.09806352 -1.0795908 0.03844363 -2.0488324 -1.0498512 0.6288455 0.94026786 0.2622934 -2.2281563 0.25639865 2.272962 -1.4959519 -2.7522545 -3.4272563 -1.157594 2.4681377 -1.706877 2.0091152 2.1408195 -0.24097036 2.960878 1.2373779 -0.89289707 -1.7960131 -0.71208274 3.6789248 -3.7944453 2.501054 3.0307927 1.1473278 1.9729259 4.658011 0.045940273 -4.4102592 2.7899246 2.2507079 1.0180514 -1.9525518 -2.7739964 1.8227124 2.5116806 -0.93741506 -0.5262305 -0.3735385 2.5097847 5.059135 -4.5566087 -0.5153189 1.6432248 -3.555452 1.615297 4.3860517 -2.7692294 -4.5521803 2.1712596 -0.9492208 -0.8144599 2.13552 0.22777033 2.2765875 -4.3786926 -2.420812 -1.089202 -2.2182903 -2.1948197 3.4969394 -1.7846184 5.29196 2.5356438 -3.528188 -1.3298417 -0.3426386 0.028710082 2.295475 0.9840414 1.5605496 -1.8956921 3.5105467 1.630208 -4.8183546 -3.1676812 4.8970084 0.07637021 -2.678585 1.0138527 2.651308 1.6967872 -3.4366155 1.3270639 -0.83944845 1.0021311 3.1109982 0.17244117 -0.61591727 -1.0593104 -2.9874032 -1.2411385 2.9703603 1.2347713 0.2072756 -0.21650767 -1.0064658 -5.228791 0.7179166 3.0472603 -0.7101544 0.05829057 1.8026688 -0.14616832 2.793988 2.504199 -0.8765242 2.9991534 1.7410364 -1.0175512 2.8631074 0.9482598 -2.9611323 0.20413119 0.33957273 -1.3351734 1.0485336 -0.88627076 -3.8146756 -0.33324856 -4.602525 1.4778796 2.0618126 0.1434071 -0.46113265 -0.9193495 0.19824304 3.6258535 -0.56190956 -1.9362493 -0.22558498 0.8643779 -0.57367414 -0.24629566 0.49851453 -0.24854426 0.7358093 -0.5266619 -0.7356908 0.34421188 -0.53699034 -1.9160327 2.5347269 -0.444579 -3.202579 2.302712 2.9780848 2.9946964 1.8769212 -0.70940655 -2.6764438 -0.19552317 3.033393 -1.3625623 -0.004403159 -3.502229 0.10165794 -1.9532675 -3.4549444 -0.13482511 -1.4526275 -0.5584319 -0.5205716 1.0643 2.1683466 1.3957167 0.54954714 -1.4000405 2.2821212 3.951042 4.3398504 -2.9347308 0.3453506 2.2993243 0.4371587 0.14628452 -3.8462706 -2.701865 -2.0454276 3.373946 2.8467572 -0.21398124 2.953158 -0.84400463 2.1022701 -0.9639124 3.4729743 0.90316653 3.0683837 -1.1619616 1.090541 -3.719359 1.4435409 0.77704 0.9820992 3.104591	N-propylbenzamide is a member of the class the class of benzamides that is benzamide substituted by a propyl group at the N atom. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a benzamide.
118398858	3.1767354 5.411478 0.14361648 0.21044865 0.75156134 -5.508371 0.087101094 2.696928 2.6013708 2.7014084 2.210543 -2.6132946 -1.9193583 3.5232108 0.33595157 -0.7529714 2.6911807 -0.3901289 -7.725935 5.035245 -3.5094743 -4.732754 -6.072966 -1.0952493 -5.379548 1.2856284 -0.34207645 4.4929824 -0.38129327 -2.0197203 0.53392035 1.2315234 1.1955419 2.8202128 6.2608495 0.41905802 0.2897424 3.3515766 -0.83943105 -1.5562656 -4.095733 2.6136682 0.442841 -0.3507022 -3.067084 0.3257389 2.090341 -0.42239454 -0.3625637 2.3018289 3.3077824 -1.0452228 2.3780808 1.0014356 3.9763803 -0.30463767 -0.6987781 1.1273738 -2.5956783 -1.836912 2.264984 -3.4081776 1.9413918 5.133299 -0.92811084 0.31867695 0.63513774 0.65415597 2.2774541 -1.2803767 -0.66804457 1.9485471 -3.7420905 2.193688 1.9571903 -0.76110697 -3.7777178 4.6535096 -0.03298585 1.0238291 -1.9662758 -2.1841893 -0.5733083 0.8346111 -0.16661724 -1.9288754 4.7965837 0.06402926 4.575252 -2.568401 -0.29614943 -0.45827198 0.8790271 -0.2407534 -1.7469894 0.45028022 3.2298849 -1.2622923 1.8235232 -0.6582628 2.9026453 0.8149534 -5.2506523 -0.7153645 1.5979235 0.43509662 -0.258772 -0.80894506 0.7487683 3.9999833 -3.0182607 -0.13473167 1.207651 0.39866203 4.862582 -2.2542534 -1.3765817 -0.5888125 3.5556014 2.217978 2.7938306 1.2901113 -6.7421203 0.025274642 2.0670478 -5.3777614 5.594695 3.532768 -2.2806025 4.232804 1.5320773 1.5969924 -4.989972 4.40185 7.470888 0.4531821 5.1968536 1.1151373 4.736014 3.8814373 -0.4035469 0.08834416 -0.065705426 2.2653708 5.210997 -3.2452114 -2.249597 7.0853457 -4.404418 1.7888615 3.3047354 1.0040061 -4.9737835 0.052045908 -0.54748833 2.540136 5.7696586 4.787933 5.48338 -2.171988 -4.7656817 0.26726356 -5.637198 -1.1646297 -0.17458305 -2.6004584 8.681393 1.5745392 -2.9639766 -1.0830883 1.7611346 3.4938402 3.470765 -1.6836884 -1.9073336 -0.39822033 4.18365 2.8124406 1.1548439 1.224155 -2.2954059 0.8879009 -3.1982236 -0.26986197 2.9172616 0.18831536 2.830319 -3.0038764 0.76833224 -0.5681947 2.6579466 3.5253563 1.8615776 -0.7492906 -0.122752205 3.0876026 1.5369086 -0.59140974 -1.5860133 0.74481183 -1.6391665 -1.5110965 3.3967965 4.123053 3.1349561 1.8386518 -0.29659814 -0.09388839 0.8830497 3.991085 1.4768022 -0.83905596 -2.0839028 -1.5495284 -0.8548188 1.8856182 -0.32390317 0.33324045 2.652967 -0.8179747 -1.1516075 -2.347369 -0.58662367 2.3066182 -0.81820154 -3.8293595 -3.6314301 0.31254935 -0.10086611 0.45301265 -0.46767366 0.27415264 0.9575325 1.6862767 -1.4628949 -0.18984535 4.0846243 -0.33364412 -2.325273 -2.6236649 -1.2867867 -1.5000718 -1.1520073 -0.08928625 2.9011137 -0.18311179 -0.82599866 -1.2253873 0.10845299 -1.4165663 2.131997 1.0312409 -0.2005178 1.7017554 0.71474546 3.4510434 0.3645441 -5.564662 -2.483231 0.7682263 -2.537813 -0.5839515 -0.46330917 -0.4092004 0.77104366 -2.277792 1.9439782 -1.4896021 1.8860217 -0.45814112 -0.47635257 1.3098121 1.2107018 -3.7219143 5.301574 3.5580869 -1.0679344 -5.358899 0.11577822 0.3669979 1.0761466 -3.3317792 -1.4942296 0.015806418 1.2728714 -4.934696 -1.669806 -2.3935435 3.2366836 0.2098143 0.5155255 -3.112472 4.8818755 -1.5341426 0.9828359 -4.3070006 -1.9389837 -0.0786177 1.81345 3.6253119	2,3-dideoxy-beta-D-ribose 5-phosphate is a 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate. It has a role as a Mycoplasma genitalium metabolite.
52929752	4.124706 8.978866 1.9798222 -7.109618 2.7107325 -8.2205515 -2.3302803 8.399653 -4.110066 4.591936 7.6318545 -9.277074 0.5461933 -3.0726428 -2.1851325 -4.350926 -0.9952997 6.4243636 -13.149349 1.397209 -7.814674 -5.6880746 -1.9649231 -14.000268 -5.19218 7.895613 0.22974196 9.354526 -7.2092767 -6.3521285 0.9403341 -4.7811303 -1.4844767 7.098518 8.885905 6.93665 -4.7927256 16.725145 -3.0077214 6.4695926 -4.5276213 -7.527895 -2.2890031 -4.5329795 -12.592341 -0.0067107975 -1.8436556 3.9388347 -1.0189826 7.4330745 10.019039 4.3562074 6.868796 6.828529 7.577097 -8.407789 2.005356 -1.3184484 -1.3620892 -5.0548267 -1.5138907 -13.638231 3.7233906 16.318302 6.3524847 0.86519414 -0.16297325 -2.607673 5.715368 -0.34927258 -0.59051174 -0.37638503 -7.6077194 8.093953 -2.216397 1.1189588 -3.585354 7.858417 1.6483709 2.986645 -7.449412 -2.9625332 0.382605 6.8929315 1.5911057 -0.94531596 7.0884714 5.402219 15.5081415 -7.3337803 1.9814708 6.4495516 6.6217375 -1.7850972 0.0494072 -0.4103737 5.025431 -1.7348397 7.8532953 8.194799 8.292324 6.3563323 -7.280554 -1.9434851 -10.527491 3.978119 2.1290987 1.6273841 4.431364 11.487085 -5.8255324 4.410036 -9.387977 -1.2453253 3.3817954 -0.703378 -2.8619163 3.5741246 7.38551 9.846888 13.6847725 4.61833 -12.484785 -0.82454515 4.8434315 -16.332407 9.82014 13.395136 1.3915131 8.776809 13.251729 -6.292282 -6.196683 6.840797 11.233621 -2.7919796 6.7945733 3.8579147 17.030577 0.7156285 -7.698217 0.82237697 -0.9807658 6.214482 15.3834505 -18.824638 -5.5387135 14.918417 -10.877215 3.1601443 6.483154 0.7736969 -10.109824 2.836156 -6.613502 6.0811853 9.86987 14.733749 18.748629 -2.0582645 -12.45281 2.3520372 -9.3526125 -8.440803 9.207501 0.011739528 10.983376 9.865937 -7.368847 7.980448 6.72219 11.68275 0.21874301 -0.36607006 -3.7891145 -1.3535154 18.222124 6.691404 -12.106475 -14.170506 0.60239613 1.2252859 -6.717649 1.5812495 9.407549 5.5118546 -0.5653249 0.63466203 6.074162 9.136462 3.1829107 15.813844 -2.0332885 -1.1758655 -0.9261675 2.3200397 2.544334 7.7300496 3.1840081 1.3180208 -10.150853 -2.2439208 5.943892 5.6914372 3.3522081 -7.474468 0.6059224 0.9971291 0.97588223 3.6425102 -3.623944 -1.360452 5.2728662 -9.90346 -0.620619 -0.07285968 -8.423013 -0.4105519 13.22951 -4.1231737 -5.4608536 5.632584 -5.71521 6.9640875 -21.105038 0.4299195 -6.457057 1.9695085 -7.6948166 7.643587 0.67340213 4.163254 -6.8811665 -5.3970695 0.33153147 -0.07442902 14.604338 -0.37489274 -6.119902 -0.04702639 -0.349841 -2.8392673 4.2069864 -3.9874055 6.872314 3.3178184 1.2340647 -3.4595368 -2.712598 8.002916 7.054221 -0.7129306 -1.3234814 1.6900258 1.2480665 -2.7862701 6.0462623 -11.334505 -7.672496 -3.3781948 1.7887269 -7.0159225 0.18550205 -5.6362734 7.934298 -1.6110158 1.2931056 -8.442897 8.321394 -5.507275 -5.1954055 -2.7848248 2.52387 -0.15567292 4.1424336 15.237651 -5.85862 -9.245567 8.285768 -3.5389419 -3.690646 -3.1265347 -5.0732 -2.8479478 10.841592 2.0277104 3.0003788 -1.6970456 7.6091323 5.072804 9.993128 0.7403592 8.542427 -1.5762106 4.559552 -9.1957035 4.094124 0.17923325 6.4648485 7.76111	1-icosanoyl-sn-glycero-3-phosphate is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-sn-glycero-3-phosphate(2-).
40428952	-1.8599813 1.9882205 -0.65269864 -2.9813309 -0.42600375 -6.943536 -3.5799677 2.421583 -3.5042744 1.8348452 4.957701 -6.047148 1.4336183 4.2920833 2.8470805 -1.04142 -0.18899345 0.26871446 -6.2347755 2.6428845 -5.610716 -3.6075168 0.5773751 -5.62667 1.088774 0.2928038 -0.9104676 5.32848 -2.4423025 -3.7043188 -1.2934234 -3.670834 1.9543692 2.5647757 -0.099004515 2.8458388 0.9163516 1.4589517 -0.5262564 2.832672 -2.6218817 1.0764655 1.3589606 -3.116423 -0.62790924 -1.0326163 6.3341546 -2.3176217 -1.0569724 3.3956084 5.600129 0.7220158 1.6625538 1.9972883 -0.93741846 0.11397305 -2.66668 -2.8948665 -2.6980762 0.44099435 -2.729346 -0.79546905 -0.39734927 0.73962516 -1.5313332 0.6560408 0.9509801 0.1523884 -0.72890073 1.3139322 1.5226674 3.3347366 -1.4497455 -0.00016465783 -3.4562347 -1.8133974 -4.1224265 4.289128 3.9254959 5.2495694 1.3036429 -2.9088917 -0.23185687 -0.96354944 -0.06384275 -1.8322436 0.09039453 0.12783554 4.9830627 -0.75396734 -1.604026 -5.1918445 -2.0737143 1.261838 -0.20252536 1.9965773 0.44557384 0.3391642 -6.1380787 0.24455118 -1.3623469 -3.5531611 -3.9143686 -2.1031766 1.790212 -0.25135106 -1.0965549 -4.026056 0.87276274 0.31753123 -2.6383312 -3.9193985 -3.1289897 -0.6055563 5.5239444 -2.3711364 3.3388164 -0.38696006 1.2365766 4.228545 1.6864259 -1.2519946 -3.8062024 -1.9251246 5.1577263 -4.3454 3.3055477 6.9726562 -0.35762095 -0.39734155 3.7603827 0.6216461 -6.077512 -0.7893664 4.5143123 3.1912005 -2.0695646 -3.659332 2.3888724 2.2154095 -2.4745824 -0.6304855 -0.60930336 3.6631682 7.788342 -4.7486215 -0.23437417 0.39408866 -3.6330938 1.2231357 5.362353 -3.4259644 -9.380045 0.9991732 -0.7511479 0.37543938 3.0384328 -0.3722583 -0.58459705 -5.124301 -0.809332 -0.5488755 -1.3060721 -3.4312453 3.6409352 -3.510489 6.5329547 2.5356312 -2.0940166 -2.7952366 -0.88734937 0.110187076 3.5920205 -0.11414553 2.4457126 -3.1432073 3.4595447 0.37032005 -4.201663 -1.3325086 6.4685535 -0.49363452 -5.0703316 -0.6346446 2.9895651 -0.08731803 -5.604291 2.3337955 -1.4293836 1.9940028 6.269999 -0.05002714 0.10524805 -1.367368 -5.343442 -1.6641716 3.3647623 0.45617732 -1.5639222 -2.068418 -0.05443702 -6.171217 2.4298816 2.825755 -0.35636038 0.27956155 0.93554246 -1.266943 4.864265 2.6453843 -0.7197098 3.155639 -0.32008418 1.4389601 3.603125 1.5732304 -2.5799482 2.2526631 -0.65202326 -1.7253306 1.9780991 -5.347851 -5.8265786 -2.7333624 -6.426941 0.29179335 4.065467 -0.9561192 -0.90746045 -1.592408 2.5718253 8.181733 0.3778977 -2.6168509 -1.1160393 -0.29823816 -1.0448766 0.82605535 1.9321389 -1.0590273 1.0269352 -2.5298333 -2.1566315 -0.23607619 0.45610026 -1.8245935 1.6740415 1.2159058 -3.979151 1.5506546 2.3314445 5.383663 2.161538 0.5891062 -4.373044 0.14512974 2.820803 -2.6820972 1.0155505 -3.8866358 -0.18391673 -2.4826744 -2.8638713 3.145154 -4.958592 0.62472254 -1.1000655 0.7373228 1.9355843 2.4816625 1.50354 -1.8919657 0.8834036 7.69099 8.219045 -2.9527745 3.7665758 3.7587924 -0.39281842 -0.9333224 -5.7156425 -5.421705 -3.875543 4.976968 4.183658 -2.3803282 2.7844667 -0.80732816 4.2200966 -0.1405657 3.7036037 1.3696886 4.7622533 -3.4626062 0.15315312 -4.019341 -0.20809181 -0.8854078 2.3991275 2.152322	Desmethylnaproxen(1-) is a monocarboxylic acid anion that is the conjugate base of desmethylnaproxen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of a desmethylnaproxen.
9908032	-3.0156384 5.680421 3.5641904 -0.651453 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084927 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373111 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.6094607 6.555418 -1.2270783 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769293 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.0960956 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.7920923 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169586 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135213 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.024249 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.6317581 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.4117332 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298003 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615678 8.7298975 -7.987284 -4.9175014 -3.1102662 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GlcpNAc-(1->4)-beta-D-Galp is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-beta-D-glucosamine.
71296225	8.073123 14.376847 5.3792005 -12.377575 0.45157635 -11.690638 -9.104573 8.74336 -12.217629 10.491171 19.588385 -12.641495 5.346914 -2.6157205 -0.7891691 -8.490299 3.4773703 12.279451 -19.967384 1.3812232 -7.6707964 -4.851957 0.32982886 -20.019539 -8.973552 11.159234 1.1335584 18.616713 -11.688589 -11.684303 0.23182382 -10.5338125 -5.635291 9.296353 19.89013 12.254864 -4.4617524 22.963608 -2.1788433 11.553677 -2.7229776 -16.261728 -3.5601816 -7.145044 -18.391363 3.3048034 -1.1244204 5.018795 -4.706048 8.806866 18.173279 8.240411 13.432844 11.1891 9.481008 -13.391374 0.39673483 -2.1576133 -2.2541542 -7.3526707 -0.9125183 -19.828856 0.47368705 23.948784 9.307925 2.9894245 2.4170609 -2.7946234 11.137226 -10.033656 2.9797618 -2.0053127 -10.837428 8.072279 -4.038427 3.8631601 -7.037978 14.059005 5.948687 4.6909976 -10.227623 -2.475687 1.7306889 14.858286 3.6450613 -0.5888004 5.308255 5.8201203 22.799238 -14.146991 4.420064 8.956554 13.467939 -4.4350147 -3.4173248 -1.2991921 5.893201 -0.7390784 9.91905 10.636424 11.020434 6.8601904 -10.368187 -2.3653426 -19.024946 8.3902445 2.2320514 -0.7075777 8.513727 17.467491 -9.776044 4.868145 -18.194868 -5.0136237 2.430546 4.1538897 -9.760348 8.414262 13.4650755 15.745222 26.222002 2.899427 -6.883486 -0.41571945 13.34604 -33.19664 17.786114 24.939848 -1.0246946 18.211296 20.850868 -13.176476 -9.342075 8.71496 16.689983 -5.209114 9.582366 3.5475535 24.512491 5.17866 -8.945597 0.52296597 1.1850343 8.836225 20.63611 -30.034048 -6.7986174 22.38571 -15.89328 1.1948024 4.0759892 0.13296497 -17.247484 2.6186368 -7.0610433 6.572964 7.7937226 20.448107 29.230114 -4.4804907 -21.203825 8.036939 -8.97457 -12.821777 16.361834 0.073750794 9.987546 18.436174 -11.893113 13.255244 7.6847315 16.784702 -1.8812056 3.7015712 -3.5553267 0.12745729 26.218632 8.40178 -15.697142 -18.13067 1.1922277 4.65984 -9.307541 0.98247313 12.807696 6.3022814 -4.3640504 0.015400857 9.93598 14.669826 3.3642268 25.447424 -0.6957364 -1.7971078 0.19514373 4.6305256 8.434395 10.875095 7.566285 4.216304 -11.075573 -0.39871782 7.261526 5.978054 6.3211946 -10.056862 2.0480912 -2.3459537 4.0500264 2.0154777 -9.518494 0.12719727 11.097016 -17.513191 1.8341494 -4.00512 -5.017058 -7.344269 18.493868 -5.9102025 -8.316696 14.231857 -12.388423 9.352841 -33.44994 5.531723 -11.962442 -1.1270908 -11.562357 10.777282 5.7798443 6.0905547 -6.9430313 -11.204487 4.3991528 1.226032 23.96342 -4.00818 -11.780844 -4.6267104 -1.6776004 -3.162414 5.570961 -6.339611 5.203715 7.1663995 0.6856142 -0.99308956 -5.886122 18.912888 13.928623 -0.40976834 -2.0982924 1.1983614 6.0179462 -6.9420066 14.311136 -12.246832 -13.859615 -8.908753 7.2764506 -9.705799 -2.2623255 -9.114061 10.708165 0.28043935 4.4184685 -9.974969 15.401408 -6.899328 -9.516945 -4.3514094 4.1112323 3.2384238 2.0712986 25.053064 -4.662519 -7.4197397 14.918901 -6.8049984 -8.867386 2.395043 -9.149025 -1.0163834 16.170845 10.786431 4.57423 -9.07266 11.762745 11.37236 14.9307995 5.0011516 11.833286 -2.5414112 9.71676 -8.728111 6.0498533 1.545253 5.3300743 8.579291	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate.
9542989	0.022603296 4.61016 -1.3853391 -2.9082355 -1.7913576 -7.067731 -3.6075761 2.9623966 -2.2844684 2.6518962 4.9484663 -4.803758 2.212233 2.3235495 2.6126397 -1.8512746 3.5178428 0.4877429 -7.8176746 4.3728666 -2.4882102 -5.0508275 0.08202932 -7.1274023 -0.8231949 -0.863006 2.826427 6.2173643 -3.0425806 -4.9184866 -2.1453283 -1.92573 2.2136524 3.9461188 2.7756886 5.2880974 2.8264775 2.8243105 1.6742328 3.9988651 -2.3989503 2.2086604 0.7230128 -3.1136138 -2.195795 0.95338833 3.1812406 -1.6556997 -2.1984851 1.6621192 5.901371 1.2569418 0.56991833 3.3394277 0.017364591 0.37438118 -3.1919663 -1.4981489 -0.6369301 -1.2480154 -0.17871995 -1.4520144 -0.23749125 2.2601242 -3.477396 3.1899998 1.3160193 1.6802653 0.49121082 0.93436813 3.8313806 2.4518182 -4.0648355 -0.63959926 -2.7184763 -2.9081953 -6.2642083 3.5008092 4.971012 5.878496 -0.74170405 -4.4056673 0.02558066 1.9498609 0.63539785 -2.5152376 -4.02068 -0.39939705 3.462895 -0.9224239 -0.55902904 -2.8470955 1.151581 2.95527 -0.3316964 0.0405451 1.7422551 -2.6493776 -6.245874 -0.8692976 1.2106055 -3.2560654 -4.958428 -2.5319867 1.3913676 0.3470971 -1.8753933 -1.9689866 1.0284362 0.20904233 -0.38983187 -2.1058886 -4.3478107 -2.9595375 2.7979412 -1.5468962 1.3153032 3.678268 1.186077 5.465949 1.8371469 -1.659336 -1.7601101 -2.6449392 3.907885 -3.8098297 5.2921586 4.739439 -2.5372388 1.0966815 3.1179342 0.57591355 -7.2457895 2.1912704 5.3309445 2.2294364 -1.1748618 -4.016346 5.7914095 4.881566 -0.33528003 -0.15408522 -1.0696037 3.49615 7.019866 -7.8204293 -3.2016308 2.3496187 -2.6823614 0.7910985 3.4480052 -3.214262 -7.5247016 1.3525846 0.892569 0.33676216 3.9687972 0.9096469 2.738914 -4.286337 -4.454088 1.1529477 0.0052609816 -1.6606563 3.5918305 -3.757908 8.355176 4.5133753 -4.0609384 -2.2432313 -0.41293108 2.2800195 4.4144616 -0.06532024 0.8698242 0.292603 5.555318 2.1650338 -2.95647 -0.6680449 5.3093014 -3.500374 -7.263644 -0.9000813 2.2198489 -0.3676737 -6.505081 0.69254917 -1.1527934 0.072934866 5.3374095 1.379348 2.652353 -1.0846992 -2.7941313 0.9679128 5.634989 -0.31651616 0.84284097 -0.81789476 -2.1261916 -3.8052163 0.53590655 3.6071372 -1.1062824 -0.9049189 3.2670703 -2.7779965 5.6336527 1.9887075 -0.34187084 4.772725 2.3052905 -0.8371948 6.168261 -0.7074226 -2.8820207 -1.556114 2.4068327 -2.0459254 0.34537542 0.87478584 -6.4768057 1.6554749 -5.203904 1.641084 1.3775032 1.6542263 -0.03884767 -0.64441764 2.3385642 6.2418785 -1.0788169 -1.6134207 -1.5397631 -0.64930314 -1.1945325 -1.5580875 -2.6540725 -2.1981106 -0.69079316 -2.141825 -2.3158338 0.43104458 0.6263178 -3.0542507 0.5048543 0.9153717 -3.3393111 1.5823479 3.6711748 3.6745436 0.18464553 0.27939123 -2.507821 -1.690355 4.288391 -2.9953983 1.0778637 -4.084354 -0.1000854 -5.2726154 -3.7288783 -0.5778794 -4.6052713 0.42335278 3.261499 1.021341 1.5391887 -0.06460828 1.0037358 0.10153118 2.1429384 7.0965023 3.010135 -1.1522273 0.5557473 2.9911194 -0.8988265 -0.85050225 -6.4178324 -0.28328463 -0.7093984 2.175327 1.6739397 -2.1790335 2.8419437 -0.11728515 2.4951808 1.3728063 3.4954739 -0.9200377 2.8034167 -1.4237819 0.273656 -3.0901895 2.1862216 -0.05395305 3.781138 3.7204137	2-hydroxy-3-carboxybenzylidenepyruvic acid is an oxo dicarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-carboxybenzylidene group at the 3-position. It derives from a pyruvic acid.
10255409	1.3412764 13.010371 1.4502934 2.6349921 2.44448 -21.358395 1.4526416 3.1099074 10.307765 5.406766 1.7264935 -6.885479 -8.819707 8.556428 3.0856898 -1.5354382 4.8905926 -5.118567 -25.6343 14.334658 -8.380609 -15.06761 -13.525178 -4.2707872 -11.750683 3.7965348 -0.5626098 6.3730206 -0.21906902 -4.7179484 0.7191253 1.3466654 4.3844113 9.515765 18.116266 -0.07254501 -3.9341273 10.224416 -0.34873956 -2.0935078 -12.2759 5.3645577 -3.2519977 -0.7793772 -7.378281 0.5932325 0.6419256 3.1630867 -1.9237775 14.927261 8.602207 -3.4055867 8.360545 2.0460265 14.623524 -0.04809113 -3.7147036 6.1883364 -7.298919 -5.9392996 3.6352756 -7.663762 4.0858927 11.044246 -4.9047265 0.54948306 2.249109 4.560595 0.92665315 -4.639345 1.0825835 7.907284 -13.265252 5.472219 2.2382727 -3.490878 -15.751764 11.925055 -1.2720344 3.8440604 -6.962374 -7.513816 -4.396435 1.8606862 1.8998702 -2.0945797 11.217965 2.952435 9.669114 -5.2082143 -2.188431 -1.5151796 0.87354153 1.4947993 -4.2006135 -3.5758882 11.67534 -0.62138927 3.1236918 -2.1065626 12.370212 3.0976374 -13.669363 -1.2872308 7.0063863 0.7223378 2.0144935 0.98251194 4.019993 6.8515806 -8.581976 2.390275 1.9835935 -0.8398866 15.5229645 -7.921595 -3.007831 1.5835679 9.800759 6.9677315 9.852093 2.3216472 -19.519115 -0.6840693 4.6393466 -16.820135 17.037691 8.320893 -10.95234 9.016493 3.4510283 3.9556572 -11.259696 15.516257 23.638134 2.3011904 10.758247 -1.927788 14.048059 12.343928 -4.505824 0.358375 2.0972588 4.9875197 22.394659 -7.7105136 -8.053914 19.58045 -13.804083 4.5752473 13.006019 3.6283157 -11.133827 1.1980103 -2.9572158 9.631843 19.559744 11.994376 18.10292 -5.8055964 -13.95661 1.009212 -12.601777 -0.05995223 5.4762354 -5.038267 28.489193 5.759794 -9.310516 -1.5118246 9.092544 11.406786 9.597415 -5.093813 -2.4996321 -0.04008226 14.978596 8.654893 1.171369 -0.7446128 -10.133405 1.7659392 -9.158723 -2.5872297 6.2090483 -1.6940179 6.1032515 -9.995752 3.8091276 -3.396792 6.8541846 7.220259 4.4643245 3.1625094 -1.4211633 9.286346 2.5104854 -0.07321988 -2.4356256 0.38744587 -4.039917 -4.706982 9.474242 11.519104 8.3070755 1.1359848 -3.2479014 1.5903991 1.7351451 10.748369 2.8892512 -0.91239727 -7.5961866 -2.4269555 -4.068857 7.6903176 -1.8752085 3.4517295 8.00312 -5.4470844 -6.022184 -5.276401 0.5162002 10.3498 -4.311911 -11.880646 -11.323969 0.049198307 2.9555786 2.5061762 -0.34500504 4.8417892 1.1984724 3.575213 -3.927466 0.48124927 12.8431635 -2.4856367 -10.817455 -5.699877 -2.7645826 -2.0357893 -0.91700673 -0.8803962 9.376947 0.20587188 -2.0262744 -7.5701165 1.1456083 -2.7956562 3.1393254 2.1751924 -4.636722 6.261975 5.8573647 9.899983 -1.3450931 -17.193192 -4.9713144 4.2970676 -7.7639275 -4.674347 1.8118103 -1.7162662 5.6454535 -6.3847256 9.139567 2.7128663 6.0596223 -2.6762257 -0.04079312 4.23732 3.2129927 -7.2564583 15.002834 13.933361 -1.662689 -11.582134 4.6154437 6.1128325 6.310104 -7.516275 -1.5554596 -0.41252083 7.212246 -11.999622 -2.4942954 -4.2149754 8.351571 0.26519254 3.3702419 -10.195193 14.181744 -2.2453659 3.8409927 -11.78383 -4.0995445 0.21105525 6.994449 5.589826	BetaD-GlcN4P-(1->6)-alpha-D-GlcN1P is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.
253924	-2.0021536 5.7879643 -3.7196262 -2.082225 0.059989363 -4.1165075 -7.020251 3.4031765 -4.068442 4.3901415 4.9328756 -5.4460907 0.7842243 6.1490655 3.5221872 -2.7651026 0.8137575 0.34475023 -8.144436 3.7379353 -4.6129026 0.75284326 -1.7730334 -3.1108913 -1.4605528 -1.5791572 -2.4391232 3.9528112 -1.7510781 -5.406161 -2.0666223 0.5206608 1.7518046 2.5004249 0.004119333 3.1546 3.1192653 0.9485727 1.9663234 -1.0487818 -1.6647159 2.7439737 1.4032469 -1.1873959 -3.8329213 -2.003444 7.4020076 -4.196977 -1.9191301 0.8459696 5.940815 0.061623164 2.3895075 2.7404585 -1.4559476 -0.42977047 -3.1706443 -4.731663 -4.970664 -0.20856808 0.7944048 -0.76873034 0.61202276 0.96427 -2.249346 2.0376287 -1.7939409 0.5274924 -1.6519482 3.2024088 -0.19379094 2.2343678 -3.2224343 -0.17651209 -2.2825613 0.3632415 -3.4573371 4.9603896 3.9630754 5.808026 1.4169259 -3.2006366 2.8620071 1.7002292 -3.776234 -0.35773325 2.5143628 -1.8383839 5.6143265 -2.6220555 -2.1785252 -7.0710034 0.21039468 0.12439583 -0.039556507 1.4294046 -0.88705766 -1.3896339 -4.071031 0.47628903 -3.9190443 -2.4635541 -3.7522314 -1.9535857 4.184578 -0.15658896 1.7881455 -2.6627243 -0.10668426 2.8288927 -2.51807 -2.8951533 -4.357745 -3.4850848 5.335682 -2.5827532 3.2163136 1.3517002 1.6101722 4.5849895 1.2537727 -2.364848 -5.508078 -1.4358757 6.757473 -3.4488745 5.180641 4.1596384 1.7833301 1.4411821 4.5228715 0.06909954 -6.4491177 1.4916729 5.4573193 1.1545392 -1.3291788 -5.4147224 0.98162293 4.676169 -1.2372743 0.86004806 -0.11045691 3.98551 8.4950075 -3.6760893 -2.659093 2.506028 -5.6797957 1.0660818 9.211997 -4.7819767 -9.12835 1.2119241 -1.8414361 -0.53867364 2.49577 0.3746856 0.80715084 -7.1764007 0.50539446 -1.5957222 -6.034743 -0.5239772 3.5946493 -4.485217 9.706402 2.4728234 -1.0118232 -1.9238894 -0.63417464 -4.6835217 6.5097013 -0.9803641 4.002802 -3.5880547 3.0099993 -1.7439737 -3.323014 0.114483505 5.8679867 -0.3897886 -2.2532876 -1.8441957 3.7572582 0.8524201 -6.0018506 3.5726323 -2.4831975 -1.4164128 8.641598 -2.1119292 -0.69184977 -2.5777352 -4.353914 -1.9235766 1.5429595 -1.1129146 -0.30794263 -1.4736509 2.5543644 -8.494584 1.4140937 2.9357378 0.9195814 3.1276617 1.1645622 -3.1485286 6.9364934 2.917742 -0.67671424 8.133978 4.1039777 5.1990023 5.0292745 2.7403183 -1.5978214 4.0832863 -2.0377328 -1.8885729 2.1556392 -12.450485 -3.9108617 -3.4124203 -7.140502 1.359408 6.335517 -4.634395 2.1875985 -3.7525468 0.11756408 7.6105 2.774127 -1.2130902 -2.2697685 0.5014997 -3.240356 0.61132467 2.3451385 -0.76055014 0.6161266 -7.549851 -5.3783727 0.47760704 -1.4421407 -2.302495 5.2520127 -0.6785605 -4.4553556 1.4429777 2.542267 4.4016623 6.0272264 -0.90980756 -2.9894981 1.4517677 2.515865 -3.9608967 -0.41219023 -5.330629 -1.2168742 -1.3871266 -6.7030573 4.268656 -5.8423777 -1.583833 -3.5142295 0.99637616 0.477519 4.9278107 0.8487347 -0.26424915 2.040905 7.048544 9.560282 -4.7702436 4.182531 3.374924 -0.7287501 -1.1838791 -3.8426607 -6.6365495 -3.038339 5.6194816 3.6770763 -2.6126287 3.5302653 -1.0910294 2.117649 -0.52896786 1.2017499 0.71575826 4.0984645 -3.2964964 2.4357214 -1.9815955 1.0278975 2.4018056 -0.16840166 1.8672448	3-nitroso-2-phenylimidazo[1,2-a]pyrimidine is a member of the class of imidazopyrimidines that is imidazo[1,2-a]pyrimidine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is an imidazopyrimidine and a nitroso compound.
71485	-0.10331288 6.799058 2.6893494 -0.14174771 -0.043085992 -11.957952 -2.7232504 -2.616305 6.483237 2.5192811 2.4770026 -2.7919946 -6.102117 4.2005706 2.6043248 -0.14480317 5.192458 -4.3453536 -18.125843 8.350986 -4.1400867 -11.91069 -7.992326 -2.2896936 -7.2928786 3.546153 -0.36243838 6.1473603 3.1277893 -4.64569 -0.18472756 -3.1961732 3.7416728 8.435788 11.35825 0.38684455 -2.9250472 7.5560164 1.1138546 -1.0870408 -9.3451395 0.3666667 1.8595797 -1.1424389 -1.5817617 -0.8960597 -0.6437605 1.5198599 -2.8120215 11.376417 4.9722075 -2.747907 8.022743 0.55204844 9.90038 5.074909 -5.1059265 6.214882 -3.9473846 -1.3152119 3.8215384 -5.334355 1.1020379 7.9334316 -2.6132705 -0.61945564 3.0384667 3.6027715 -0.23277813 -5.0720673 -0.72997195 5.222831 -5.331814 2.057779 1.5722318 -3.273594 -6.1310983 8.571986 0.66487306 3.312623 -3.3658335 -4.0446267 -2.0913699 1.8404809 1.6349884 -3.6159859 7.170769 3.1237404 7.2862525 -1.0988419 1.9137824 0.1178579 -0.8797282 1.4239583 -2.9084082 0.2959965 3.7862227 3.6987784 -1.35409 -2.675086 8.444581 -1.0768955 -10.347946 -1.0257812 6.627959 3.818509 0.9106797 0.9149974 -0.111783475 5.303543 -4.206451 1.8340659 4.0602465 -2.9401643 10.221173 -5.7055078 -2.9555156 2.5818787 5.492687 4.9798093 6.115559 -0.4936401 -9.605195 -2.8521624 4.205502 -13.459968 9.628487 5.0592937 -6.3774476 6.382895 0.38990483 1.2359291 -9.337143 12.919966 15.887902 4.264251 5.5522437 -1.3688695 10.852196 6.9979353 -3.4185688 0.88437414 3.0827823 0.75097364 12.181572 -7.145076 -6.766547 11.412107 -8.329094 0.29503995 4.084334 3.2934437 -6.0004373 1.3802379 1.4304098 4.6515746 13.274346 5.533884 9.375939 -2.3743649 -9.898679 0.18336162 -6.0229974 -2.55797 1.1844194 -2.471722 21.615093 4.907401 -9.087845 -0.052626863 3.6770396 6.715627 5.7445965 -3.637121 -1.9108864 -1.3957918 8.90082 4.907414 -2.5413785 -0.39763886 -6.7129674 2.7337937 -8.2937975 -0.41640383 2.4018762 -0.28014305 -0.4962668 -2.9745157 2.4405386 -1.192626 6.63537 4.767314 0.6212502 3.630464 0.7187777 4.425611 4.8282065 -1.227833 1.1469651 0.91851306 0.9865845 -1.477303 4.188939 8.507299 5.1363974 -1.6685433 -0.36864632 0.55125827 0.21185973 5.5350695 -0.6922618 0.42195642 -3.579255 -5.697103 -1.138453 3.3470395 -3.0779521 0.03868079 3.1290119 -2.2146735 0.52820873 -4.43757 -0.48825455 6.800304 -2.4772987 -7.191324 -5.8679137 -1.9123832 4.772494 2.2439377 2.9555032 1.4124618 3.7478104 2.7991936 -1.0465761 0.97497874 8.151172 0.55742526 -10.9174385 -2.8465283 -2.6436121 -1.4705379 -2.5688062 2.041724 3.0652015 -1.1623229 1.528379 -3.216896 -3.795167 -3.0466745 1.8411074 2.2488275 -4.531557 3.2700999 4.1372304 4.540055 0.39452514 -7.090504 -3.6788983 2.5431411 -4.494225 -1.7251666 3.6462088 0.5920508 1.5331162 -5.179826 4.294171 1.0825651 5.355698 -1.6004807 0.6513288 -0.5609226 -0.10968131 1.7558985 12.997867 7.6101465 -0.3200512 -1.9297708 1.6972892 3.5679874 -1.5742415 -4.4186745 -0.30984035 0.91321796 5.325386 -4.205709 -5.326116 -3.2750127 6.774139 2.6151052 3.4339325 -2.1907547 12.502394 -2.1430416 4.0938964 -8.504667 1.3972185 0.03708547 5.986808 3.3122802	Sucralose is a disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent. It is a disaccharide derivative and an organochlorine compound.
326	-0.89370966 3.2365317 -1.8560159 -1.858231 -0.76142865 -2.8443704 -3.002427 1.0261039 -3.8613658 1.3096536 4.4277573 -4.7523246 1.4650145 4.769291 1.4344634 -1.0126522 0.6061536 -0.11522702 -4.448602 2.3094344 -3.5444045 -1.0791533 -0.32891077 -3.2394867 -1.4120971 -1.0630549 -0.018842079 5.253882 -1.3930112 -2.4447153 0.5355613 -1.7642077 0.34032646 1.8409159 2.7978811 3.6950467 1.6885707 0.32010624 -1.1922978 1.0337007 -0.66248477 0.36008778 0.7289908 -2.2545474 -1.201263 -0.87888956 5.012392 -1.8459634 -0.2817219 1.4636385 4.030882 0.32943004 0.7781239 0.6753132 -1.2632186 -0.6419165 -1.0911899 -1.9748299 -1.2229552 0.10238797 -1.7321244 -0.40273035 0.17468196 2.296608 -1.3154112 2.086159 0.39901796 1.1030354 -0.29304135 -1.2300014 -0.13126811 2.4406466 -1.5806391 -0.27310115 -1.5545272 -0.6314504 -3.0993252 3.6748521 3.5914311 4.903606 0.84581625 -1.0371459 0.58692 0.298882 -0.7167486 -1.8982079 0.05139008 -1.7511132 4.2169404 -1.5481068 -1.7942953 -3.145983 -0.04822673 0.7956782 -0.08029036 1.5658574 0.55172235 0.5745634 -3.8390727 0.1753512 -0.43115294 -2.5350976 -2.226476 -1.0260717 0.8746437 0.37942827 -1.0235622 -2.113259 0.71030843 0.29814106 -2.0709865 -3.2824185 -3.5105796 -1.7911179 1.9745959 -1.2442062 2.3408449 1.9758136 -0.03955245 2.8609054 0.45756054 -0.06787258 -1.5424964 -0.33564374 3.109344 -3.965287 3.0192356 3.2087874 -0.19827515 -0.5942024 2.9873466 -0.034901038 -4.4481897 -0.24854827 0.79033095 1.0078485 -1.6831479 -2.5296798 1.3811135 1.9100533 -1.4246812 0.47170082 -0.90571404 1.1211159 3.8651068 -3.8398552 -0.82666177 1.0063232 -2.7242444 0.07330572 2.7584147 -3.105961 -6.4938617 1.3771068 0.51675373 -1.3035158 0.23399004 -0.0018656179 0.2164244 -3.597766 0.20489839 0.6866096 -0.45585135 -2.0342605 2.261632 0.03653857 3.183108 2.1422505 -0.76249367 -2.116402 -0.9292857 1.2738581 2.00622 0.092929944 0.07170747 -2.1631327 1.8431001 -0.4083073 -3.3967059 -1.3822323 3.3525393 -0.3057184 -2.2608645 -0.8764999 1.4151372 -0.10225849 -3.5471396 1.3210866 -0.76344585 0.1738882 3.3861988 0.12805268 0.31991622 -1.6508373 -1.173025 -1.4055616 2.123993 0.24868274 0.40987426 0.5496571 0.47281066 -3.1756616 1.1518205 1.7869148 1.0197126 1.2418102 0.68340576 -1.246771 3.929169 1.015274 -0.3210056 2.1874382 0.6935079 0.42180204 0.7147027 0.29451 -0.065297544 1.5985224 -0.18528345 -1.7724469 0.7102272 -3.1002684 -3.8359458 -1.3146932 -3.271919 1.2933446 2.4537654 -0.6673137 -0.59278893 -0.2653085 1.9035736 5.2919326 0.7225734 -1.9340981 0.6838393 -0.78657854 -1.69251 -0.4156164 0.32108027 -0.7248557 -1.178632 -1.2788109 0.54378015 -0.026426554 0.04167193 -0.061322793 -0.1589325 1.0475806 -2.698953 1.334889 0.87672114 2.8864706 2.3150232 -0.28870136 -1.9176583 -0.76892686 2.0216901 -1.0396522 0.6413542 -1.461468 -0.78421295 -1.3293743 -3.014491 0.7649957 -3.2095108 1.2156464 0.7645288 0.655765 1.2644515 1.8815647 0.954264 -2.385136 -0.78047097 3.1017516 4.337998 -2.2467632 3.168726 4.024765 0.9860365 -0.48638424 -5.502748 -2.5571682 -3.1086571 4.8990583 2.4746978 -1.1753786 1.0062848 -0.07257648 2.375333 0.49807316 0.6647098 1.3779103 3.567334 -2.295451 -0.31504053 -2.7396748 -0.7758219 0.46710712 -0.06982048 1.4617666	Cuminaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride of a cumene.
5460964	0.3801844 0.8354425 0.51164794 -1.6676953 -0.71727675 -4.1240897 0.33068925 1.429822 -1.2457986 1.0594178 1.6825681 -2.6991487 0.11067982 -1.3490355 -1.8478582 -1.5854342 -1.7175986 -0.08318469 -2.369587 2.043733 -3.7185493 -2.4664023 -2.8045108 -2.7519345 -0.8748143 2.0049748 0.7789952 0.34483027 -0.64484054 -2.2853107 -0.7712882 -1.9048986 0.6832169 1.5548838 1.7253541 0.46040303 -0.63244176 2.1490014 0.015468955 3.889333 -1.2249014 -1.2041211 -0.8963574 0.48228565 -2.1352649 0.8667573 -0.7289604 1.0187988 -2.0617394 0.947264 2.0838175 0.6259936 -0.21942261 1.4634337 1.468528 0.013084196 0.8993806 -0.126613 -0.7942203 -0.4803633 -0.2290549 -0.7878887 2.2545588 1.7212137 -1.8532788 1.6783602 0.87880224 0.81752616 -0.10618529 0.113200665 0.80575454 2.09058 -3.0296946 -1.2312629 -1.9920235 -0.23608378 -1.1429213 -0.85336095 -0.761841 1.6804335 -1.6757827 -1.6866895 -1.2179961 1.2522719 1.36853 -1.1599174 0.35101026 2.5104127 -0.4487626 1.4439821 -0.83372706 1.0339143 -1.6759434 1.3672639 -1.547029 0.83622915 0.5110799 -0.8528668 -1.0596967 0.628503 2.1545706 1.2591058 -0.74495685 -0.9261666 -1.2443862 -1.7188724 0.8975449 0.24238218 -0.18573065 0.952584 0.3834419 -1.1277606 -2.1055179 0.4550833 1.0961552 -0.84607327 2.2855587 0.15250747 1.6466384 1.3632181 1.4711053 -0.8905959 -2.391635 -0.08561772 -0.16736734 -1.4580507 2.4277623 2.4388425 0.81042874 -0.32402793 3.0632162 -0.13753535 -1.8630234 1.6362414 2.2117486 -0.11631678 -0.11134255 -0.54327726 4.008238 -0.5857414 -0.7716385 -0.029461816 1.5328484 2.4135432 3.55245 -2.4581916 -0.84721357 2.4081516 -1.2596846 0.9187465 0.14148399 0.83879083 -2.2956746 -0.061131656 0.13834707 0.48751193 2.8674908 1.2005666 1.2547642 -0.11808176 -1.6697342 0.06877197 -0.7415404 -2.1343086 0.70441604 -3.2208958 2.6362536 0.9856072 -0.7655996 0.32266915 -0.4320535 0.9518334 0.49448052 -0.4724474 -0.089328125 -0.8516395 4.24397 1.9862233 -1.2757734 -3.70551 2.6514618 -0.8066673 -1.0059828 0.21500276 2.2580862 0.17678481 -1.1765323 -0.248496 1.5417731 1.2187101 3.3178718 2.8417318 0.23998015 -1.4763274 -2.678985 1.375925 0.9504482 1.1859858 0.6081915 -1.0500063 -2.6639798 -0.8331206 1.868835 1.5018587 -0.035044663 -0.9980928 1.3962469 0.54121673 1.0347608 1.3796389 0.13370368 -0.100703955 -0.5630647 0.7526289 1.769572 1.0445424 -2.1722736 -0.3775217 1.1989635 0.26046365 0.008770578 1.2598817 -1.4072888 1.2300262 -4.5438805 -0.8488587 -2.1110442 -0.03336817 -2.4045491 1.7685146 -0.6135951 1.8846701 -2.3822522 -1.1926514 1.5586352 0.11240852 1.9782438 -0.6913347 -0.077394545 -0.0885195 2.353304 -0.36276633 -0.5358598 -0.68612057 0.7606542 -1.3933425 -0.9101307 -0.01933568 -1.5369848 0.8022424 2.2151668 2.0777986 -0.2461171 2.1856804 -1.3863189 1.0742881 1.6576262 -3.8496482 1.3335829 0.3590476 -0.43262044 -1.9680811 0.7025118 -0.66333234 1.1314929 0.578865 2.3236067 1.4384627 2.634044 -1.2295427 -1.6780345 0.7466708 2.7818053 1.6128726 2.1556082 -0.41147783 0.92332876 -0.34307802 -2.0185082 -1.0397602 -1.0955366 -0.99938583 -2.3037236 -0.6826728 2.7927744 -1.4825317 0.60839176 0.27822536 1.1794968 -0.99877316 4.9755063 -0.87952816 1.7727656 -1.7290115 -1.5145503 -2.909196 -1.1364977 0.68696564 2.8910103 1.4134258	Cysteinate(1-) is a sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a cysteine and a cysteine zwitterion. It is a conjugate acid of a cysteinate(2-).
991	3.6576564 9.090083 1.4770325 -2.3778057 3.1023827 -5.9274025 -5.0315294 3.1890504 -1.6457522 3.6114762 10.474534 -6.8947124 3.7645664 5.0776954 1.6685928 -2.173077 0.15248832 0.16165626 -8.285378 6.4140573 -5.1176376 -2.5895412 -1.7151589 -5.4360175 -4.850808 -1.3629873 -1.6358496 5.422689 -3.9246528 -4.710971 -1.4209014 -0.6738641 -0.5264177 3.246238 2.8124428 3.3790743 0.3420005 5.768958 1.1289694 0.028569087 -2.253757 1.5565962 -1.261478 -2.7713473 -2.540524 -0.89223933 5.9293647 -3.1319196 -2.373283 0.12355977 8.666487 -1.3929065 1.6714106 3.770949 2.0406613 -4.2658396 -0.69487166 -4.0592265 -6.006836 -0.05156699 -0.14358349 -2.1408336 0.7023746 4.535004 1.7436812 2.5494921 0.4862604 -0.6313547 1.2533374 1.9164221 -1.201842 -1.9139366 -1.794881 3.9458966 -1.4720777 -0.12957454 -4.2722845 4.1472616 4.92058 1.8683106 0.11651795 -3.6672392 -0.7164687 0.4079486 -1.6560608 -2.4629912 2.007069 1.185114 6.7395577 -1.2800261 -0.8750109 -0.90269053 1.424312 1.6133722 -0.7518541 1.4645566 5.5887036 -3.1291413 0.8949887 1.1161238 -0.9040696 2.0379682 -3.1250646 -0.25704527 -2.9182749 0.65284926 3.381478 -6.713794 1.2532297 6.037092 -5.945059 -3.1166437 -4.377152 -0.55287206 2.3183575 0.08422613 -2.0916646 0.06082636 1.801801 2.07809 4.5725985 -0.7777963 -6.5780745 -4.509267 7.493362 -6.460261 7.1447043 5.0591817 1.4655238 4.6518326 3.0200922 -2.643168 -5.965907 5.1074047 3.2162492 2.1609685 1.8160108 -2.8399513 4.3968744 3.5117264 0.8553156 1.0059445 -1.6312298 1.8154743 9.371125 -3.8008542 0.05524803 7.3081694 -3.3017812 2.8882039 4.931451 -1.2423879 -7.1851463 -1.1413474 -0.1618402 2.206572 2.6208284 4.386239 3.7996292 -2.8011394 -4.7511024 -1.0066391 -7.4640045 -0.01660403 4.444023 -2.740194 9.06374 5.514402 -7.289665 -2.248231 4.3867264 2.9814258 3.9460611 -1.7026608 2.4569771 -2.7299886 10.035812 2.1886322 -2.9720073 0.34718126 2.4593005 1.8940905 -3.5820806 -1.5920393 2.6359348 1.4591908 -3.9191248 0.8342529 -0.52508134 -1.200943 4.23308 2.7097304 -1.2264967 -3.014785 -4.2994685 -0.66684824 2.080071 -1.0275741 -1.8547454 0.15408659 -3.4788373 -5.736123 2.9357789 3.5374804 2.51319 0.7913525 0.60254633 -1.0759506 4.148383 5.780524 -4.0026755 2.4895003 1.0348965 2.228991 0.8118538 2.0443163 -2.3874521 2.8342485 2.7059593 -1.7855988 -0.18131219 -5.0085135 -4.406647 -1.5441204 -5.9218864 -0.45078874 5.3071265 -3.7028913 2.5199227 -3.790853 2.9421136 7.5605326 0.629255 -2.7710404 -0.84929824 1.7189486 -0.5243392 0.29077947 0.8219738 0.3733462 2.7776942 -2.9379933 1.4212499 -0.93314767 0.5532117 -2.28922 4.6156116 -1.605562 -3.0917537 3.595386 -1.0543715 4.0960016 6.3039575 -4.594219 -3.5155911 -0.8081943 1.3600988 -5.777092 -0.5200985 -4.375041 1.3353009 -0.9585838 -3.9767966 -0.11421366 -0.077902645 -1.6628228 -0.6936699 1.654415 2.7332816 2.5087037 2.953732 -0.48122597 5.241787 2.7584379 9.875027 -1.8239231 4.838437 -1.0791854 4.639938 -0.6348384 -2.6411922 -7.7012 -7.280295 3.859009 4.3071365 -1.0987959 4.5776806 -3.4950993 1.3416193 -0.84469175 4.3424816 2.8700776 4.467371 -3.7479467 6.002044 -1.511965 -2.357679 1.4394376 0.7786183 3.4408371	Parathion is an organic thiophosphate, a C-nitro compound and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, an agrochemical, an avicide and a mouse metabolite. It derives from a 4-nitrophenol.
4876	-0.19849265 3.1726072 -1.178068 -1.8614694 0.70375246 -4.8233075 -3.0692098 2.4971406 -1.5539031 1.8975458 2.4025204 -2.8306298 0.24260445 1.4622731 1.0722961 -1.6912824 0.6181188 0.05078076 -4.038864 1.7149912 -2.6593113 -2.0564046 -0.8732468 -3.3230455 0.90700746 -0.25705627 -0.6380695 2.7229915 -1.1563686 -3.3741968 -1.2048385 -1.881289 1.6863155 2.1889896 0.3660621 2.488514 0.9521978 1.377213 0.65812665 1.323532 -1.942632 1.9945229 1.5214988 -1.3892697 -1.4911137 -0.5922236 3.2015793 -1.6332511 -1.8378546 1.0014648 4.2266884 0.115372956 1.8251432 1.7967052 -0.3378027 -0.75478053 -1.4107257 -3.729826 -2.2994256 -0.19051817 0.70832646 -0.2262069 -0.38780406 -0.64539737 -1.5394973 1.731456 0.315261 0.35980844 -1.014123 1.692077 0.9818226 1.0679501 -1.6585908 -0.42332828 -2.0742662 -0.80567634 -2.6265256 1.1854517 2.5334504 3.204348 0.7254371 -3.3406892 0.097316876 -0.37909794 -0.7145983 -0.9923631 -0.15949938 0.59745586 1.7059264 -0.040113762 -1.2704084 -2.407639 -0.7432763 1.4303333 -0.19161354 0.3538622 1.1718771 -1.1390965 -3.97766 -0.8949033 -0.8975909 -1.7418181 -2.2651997 -1.0321261 1.2505472 -0.043722183 0.3709197 -2.8729513 0.99982035 0.62906903 -1.6844249 -2.0051599 -2.1197734 -1.0103855 4.455242 -0.8667701 3.568544 0.15098514 0.8170017 2.2599456 1.122676 -2.3628488 -2.7210755 -0.9915888 2.9705646 -1.6626147 2.9356916 2.9782715 0.44800273 0.86940265 2.8795376 1.4976993 -3.5346196 1.5462234 2.345424 1.4650217 -0.98167515 -1.790417 1.5676837 1.7875627 0.30312884 -0.7106571 0.0676671 1.4472765 4.7671466 -2.2529514 -0.26888713 1.9813842 -2.5068347 0.954443 4.023129 -2.1418297 -4.5006146 -0.4374423 -0.6295607 0.24521278 2.3530958 -0.52363306 0.45233363 -3.000605 -0.58356076 -0.9806612 -1.2301353 -1.4405992 2.714714 -3.1583078 5.3656745 1.9001356 -2.3946211 -1.2320713 0.08980994 -1.3542712 3.3062525 0.19599482 1.9265695 -1.3739265 2.183079 0.33803117 -0.5598069 -0.6744017 3.9409873 -0.31587964 -2.4827313 -1.4850006 1.3737855 -0.05214542 -3.678229 0.8181659 0.2304731 0.6104528 5.008144 -0.7409085 -0.3140149 -0.052642107 -4.172842 -0.6059036 1.8863069 0.074294746 -0.55695134 -1.7321237 -1.7029357 -4.956453 0.49988437 2.1939588 0.7308881 0.76900995 1.8936775 -1.1480289 4.2181797 2.081391 -1.4139357 3.472084 1.0042318 1.3142451 2.6412182 0.91782755 -1.8234785 1.2184341 0.049615204 -1.6905047 1.5362641 -4.433858 -4.2312937 -0.5553615 -3.78851 0.026051342 2.5863805 -1.3522215 0.063567854 -1.5934179 0.92738235 5.0183077 -0.32619432 -0.9439067 -0.8546861 0.6092334 -0.13372493 -0.92129517 1.3593848 -0.45532835 1.1491576 -1.8310418 -1.3795708 0.7251222 -1.0494548 -2.6516776 2.473606 0.9830882 -1.5117666 1.2370924 2.0190017 2.9671965 1.3504218 0.25455317 -1.9453897 1.1118432 1.6308688 -1.9145999 0.6272734 -3.6558626 -0.15907334 -0.9323175 -2.1911678 1.5235214 -2.3946443 -0.8430143 -1.1860195 1.5267125 0.71021265 1.9182956 0.5306752 0.79155433 1.8087784 3.893506 4.362559 -2.5960195 2.8078208 1.763479 -0.5281982 0.43218598 -2.3777645 -3.4295704 -1.0494982 2.5343423 1.0882313 -2.1393676 2.4331365 -0.2759958 0.74525535 -1.2008823 2.7873018 0.7709585 2.6675828 -1.5431427 0.5057671 -2.5008857 0.78330034 0.19823483 0.6599553 2.133238	4-aminobenzoate is an aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is an aromatic amino-acid anion and an aminobenzoate. It derives from a benzoate. It is a conjugate base of a 4-aminobenzoic acid.
12855889	2.931788 14.551771 7.805169 -3.0759544 -5.80466 -34.106308 0.2732431 -0.85944486 23.789501 16.851748 7.479577 -14.918708 -18.068289 25.808392 12.514908 -4.7873516 26.045506 -16.278284 -51.636925 19.641367 -12.008284 -35.272 -24.276712 -9.835367 -26.906424 5.7240934 3.2908006 29.128813 2.4634259 -15.358119 5.202141 2.4106014 4.530709 20.743912 42.02729 -1.0604967 -7.2312446 20.810072 -1.9619149 -2.5597358 -24.229778 8.980565 10.295519 -4.3728695 -8.8365 0.028044418 0.50534743 10.646357 -1.8534607 39.4064 17.084522 -12.758355 22.288437 1.5682801 28.217714 11.164944 -8.328433 21.461597 -7.7433805 -6.6427336 15.276951 -20.346998 -0.9682729 25.866812 -13.160831 -5.574148 9.621646 8.618903 3.8066692 -18.725191 -5.853551 10.01451 -25.113325 9.274974 6.6255555 -12.66686 -26.991327 30.600416 1.5003558 4.787255 -17.118786 -11.446077 -8.678143 12.373444 10.245577 -7.5432196 20.262169 -1.4208162 22.668594 -9.742985 3.4918997 -3.9637253 -1.5594413 5.1940875 -2.131656 -3.6087308 15.268648 10.825365 -2.1734774 -9.774067 17.618433 -9.792201 -26.967611 1.6753036 19.867739 15.974742 -7.294962 -4.648147 0.9089101 17.623693 -20.554539 15.653373 8.982665 -8.239492 29.02748 -22.649982 -9.292069 6.3481236 24.359188 23.102184 20.330517 10.183625 -20.26556 -7.047127 16.948658 -47.94317 35.18727 16.447828 -25.276978 23.935219 1.1717963 4.998817 -29.37694 28.399122 44.47579 12.738196 13.067905 0.5817083 35.99054 30.819212 -23.898582 0.106128685 8.230576 12.338157 39.002934 -23.193789 -22.222237 31.841919 -29.672443 4.6788316 8.959482 3.479232 -24.892746 11.2800255 5.6737337 10.571618 32.84291 23.85085 43.075527 -12.912526 -36.067917 5.6237607 -19.191294 -7.6248765 -5.367466 -1.7361329 56.501316 17.66812 -23.614729 -4.1197305 17.288532 27.635883 11.76631 -3.2929716 -8.911261 -3.1150615 20.803509 27.651127 -7.7815337 0.6699303 -21.433647 7.922015 -24.167446 -0.14765556 8.994215 -5.7699976 0.62221396 -13.839244 6.445189 -1.5445454 17.4514 15.680224 8.010339 3.198773 9.540462 16.370916 9.812113 -1.0023429 5.5049167 9.56771 5.970976 3.100496 15.139782 29.71141 12.261607 1.9970574 -0.084075466 -1.8912246 1.7280077 18.149193 3.5247018 -3.8256254 -21.821455 -16.546389 -5.728881 15.852517 -1.1429851 -0.85908395 11.746925 -7.821769 1.9060391 -6.9874954 -5.975788 15.313952 -7.9203963 -24.639055 -21.352013 6.705482 11.649021 13.831051 1.1917039 5.2051272 9.138733 -0.6910621 -3.2254212 5.279111 25.092096 -2.3381548 -26.69721 -22.168306 -11.9221735 -1.5827012 -5.9254417 -1.0644284 7.9010544 5.383353 0.12675072 -5.8681717 -8.830645 -7.116762 6.036312 7.7300324 -11.963417 10.434809 12.596812 23.319532 4.659427 -30.418173 -10.5033655 6.8776026 -21.678162 -7.4963245 -2.1493578 -1.8723994 -0.42084706 -11.058179 16.143322 6.7576118 20.719025 -5.6799645 -0.055279776 -1.7886953 -1.3266892 10.316924 33.283146 24.806515 -5.9479284 -8.884507 9.604885 3.644788 -10.757145 -7.7649746 -1.1103762 -2.4595275 14.82238 -20.360113 -23.51617 -9.306131 32.09416 13.400973 12.13067 -9.348084 43.879864 1.8436174 2.5148637 -36.471874 -1.2902724 -5.569527 15.500451 12.415764	Ginsenoside Rc is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
134160310	-3.0235703 47.159477 28.791277 5.1791487 12.339838 -116.16745 9.024386 0.97439 75.34415 18.1818 -5.8702536 -28.092537 -51.776814 43.17207 31.159927 -17.948841 26.362822 -40.922 -144.04257 66.246284 -31.111712 -83.3075 -64.6221 -31.408758 -63.59115 17.011492 7.7113686 33.882187 8.098967 -36.019863 8.847218 -4.291148 19.551971 48.7768 101.366646 -2.0139763 -23.729422 61.55352 11.047831 -4.412665 -69.36057 24.1504 -10.131701 10.013547 -15.643151 -0.5103297 -3.3640065 29.177315 -2.5205183 116.69903 39.806114 -17.376926 52.630253 3.2414718 89.53938 4.162739 -20.904669 46.277596 -21.139236 -6.3123846 19.428753 -43.065662 -3.8808854 36.19293 -27.45084 -5.8943033 19.807117 21.15229 -1.1975061 -48.462677 5.047195 26.133488 -47.238262 36.07063 8.428938 -29.287634 -93.207954 72.00349 -17.390139 16.208248 -48.946407 -39.950016 -22.4116 11.376426 26.567833 -7.857217 53.984684 18.692444 41.84427 -28.550352 -7.688369 -4.611973 2.7026045 11.904158 -7.7370286 -33.663345 53.056023 13.311746 4.0253487 -19.349764 50.252316 -1.5171859 -75.66094 -1.5145895 51.845177 30.127632 7.222717 2.2485018 12.378128 26.255194 -34.59418 36.018055 24.81345 -14.520126 86.051575 -48.339657 -30.99611 19.223854 65.52694 38.87106 60.033787 17.244822 -72.05309 -22.30524 32.144787 -124.247086 88.782196 42.592606 -68.96262 46.484055 -1.987114 15.43711 -59.21586 86.448654 127.151184 31.731623 38.3486 -11.1152725 72.98212 77.09985 -44.663475 2.8453176 20.09865 20.257793 130.61156 -39.059067 -44.911278 93.01002 -70.52591 15.583477 60.46737 22.567427 -50.175785 16.594883 -9.633086 48.985733 96.80928 59.234352 109.23378 -23.83973 -101.53311 7.387493 -46.07987 -4.077015 37.843414 -13.339006 165.80978 43.1443 -50.203438 2.0312815 48.720795 59.618786 45.619057 -23.143568 -16.506002 9.939235 74.08963 60.858837 -14.000304 -4.286336 -62.383923 17.413101 -59.44154 -3.056262 14.307143 -18.113653 21.293585 -52.34474 12.790923 -13.079041 37.108 30.22779 10.940384 39.198776 8.59337 44.60614 2.9825454 4.2107472 11.593576 12.37393 -1.3778025 -9.659557 31.166985 75.2217 35.482964 -10.893644 -23.143145 -2.0402164 -11.488875 46.817955 13.609557 -20.017733 -50.716007 -28.321814 -34.970776 51.43531 -10.55282 1.1129782 30.309153 -41.308804 -15.823777 -11.298569 0.5807946 49.946705 -22.525673 -56.41762 -61.954605 8.410977 33.228577 21.151281 3.6500328 14.3597355 24.407425 6.6613846 -14.8375025 7.6569767 76.44649 -1.3696669 -80.10175 -37.81948 -20.96894 -18.953205 -4.477033 -9.080536 53.715874 13.620487 8.53852 -49.491398 -9.535821 -10.6270685 14.160841 21.154095 -32.229614 29.405954 40.83423 58.691254 -3.3568177 -90.75036 -46.175217 17.93018 -45.509354 -31.868208 16.877602 -5.825147 15.303424 -31.895258 42.949 23.435905 45.216824 -6.258344 2.2690277 10.575794 7.450887 -3.6763694 89.60501 87.758705 -3.202819 -41.5871 43.16606 36.98352 13.890408 -26.447395 4.8129716 -1.1204262 54.16406 -49.51598 -33.9343 -30.809647 69.054695 18.420063 19.020931 -29.690311 101.939674 -3.9398503 35.1061 -72.75075 -16.211313 -23.365002 39.727085 25.901913	Alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->3)-{alpha-D-Araf-(1->3)-[alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)}-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-D-Araf is an oligosaccharide (octadecasaccharide) consisting of a linear sequence of six D-arabinofuranose residues all linked alpha(1->5), to the residue distal from the reducing end are added via alpha(1->3) and alpha(1->5) linkages two branched sequences of alpha-D-arabinofuranosyl-(1->3)-[alpha-D-arabinofuranosyl-(1->5)]-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl-(1->5)-alpha-D-arabinofuranosyl.
71365885	-0.21146904 1.4966068 -2.5216372 -2.6006384 -1.5578071 -2.4562395 -0.5701482 2.3187406 1.1248937 -0.64515865 2.6323736 -4.493115 1.7572901 7.252875 3.4653196 -0.30546403 4.64452 -0.7836596 -6.564247 2.928847 -1.097088 -4.6996145 1.238382 -4.142966 0.9795796 -0.9758561 0.7435258 4.9261374 -2.481308 -2.0674803 0.062466882 -0.7414275 2.6975536 4.5000334 1.1531521 4.956185 0.119533375 2.0971313 0.59437156 -0.08000484 -1.0085151 0.9982648 0.19503278 -5.6087265 0.32389367 0.08408974 4.309359 -1.214248 1.9562831 5.169255 3.3090653 -0.7875695 1.3825936 3.8166063 -0.048598137 1.0704408 -2.868215 -2.3085024 -0.36911482 -0.7747012 -0.33282685 -2.8257456 -0.565546 1.7401563 -2.3497992 -0.36562514 0.57859004 3.3148863 -1.4395846 1.8300328 3.434948 -0.26621833 -2.2949352 -1.8564787 -1.9586234 -3.3604615 -3.71903 4.257052 5.335328 4.620549 0.5007749 -2.8318336 0.10952602 1.4514892 1.0428641 -1.6707697 -1.2687956 -1.1741846 4.1922193 -1.9794036 -2.2522361 -1.5764185 0.6888205 0.87842077 0.5458326 2.3768299 1.7391565 1.1433907 -3.3314927 0.45965463 0.9284976 -6.163901 -4.5555544 -1.222063 1.2478666 -0.024830855 -0.9686971 -1.7743597 1.0254196 -2.2913356 -1.7318027 0.10305067 -1.7670124 -1.4032396 2.3404639 -2.7609146 1.7615434 -0.062395796 0.590401 4.253356 2.260783 0.6182903 -2.5229497 -2.3221595 3.293394 -3.7136738 4.0035114 0.94415754 -2.576674 1.4570088 2.0967805 1.2083067 -5.9401484 -0.55540997 5.621658 2.9113915 -1.2889808 -0.72481984 5.624708 5.5232077 -2.6005647 -1.6516688 -3.8960829 2.1528304 5.1827292 -5.5600276 -1.9268407 1.3018367 -3.128482 0.944744 2.8345962 -1.7648941 -8.749175 1.9441144 -0.9498411 0.759811 4.4573503 1.7092024 0.16429539 -4.3895564 -2.937663 0.20610535 -0.686234 -2.1356695 3.5341768 -2.1090298 5.3512826 3.981057 -1.6682184 -1.9144645 -0.39569327 1.6673985 3.8951375 -0.43514168 -0.30635333 -0.41047207 3.2915142 2.7591143 -1.4144881 1.3360448 2.8499477 -1.9605185 -5.114491 -1.2218984 1.0567615 -1.6066903 -4.148385 1.8899971 0.40742365 1.9420105 3.724567 1.5299699 0.76826423 -0.04692641 -3.5330684 -1.0103737 1.2026703 -2.8636613 -0.030663928 -1.5814213 -1.0309746 -3.052321 1.1437505 2.5053658 -3.1877801 -0.30796447 0.7612834 -1.8866575 3.7318492 2.1673937 -0.62627345 3.8418672 0.3611915 -0.33924434 2.594021 -1.1183872 -0.7061231 2.1490462 1.8553624 -1.8980763 -0.07697147 -1.8438474 -4.3100786 1.089637 -4.3524218 -1.4103806 3.2778637 -0.58356476 0.78633386 -3.4136217 3.0963078 5.879228 0.25909 -2.3786082 -0.8081042 -0.12349582 -0.9809885 0.2648947 -0.06352824 -1.3392539 0.66438586 -1.6170323 -2.4417505 -0.045799345 0.531094 -1.6877162 1.8685408 0.5592182 -1.4875131 0.2740194 1.2616187 2.8754563 1.009745 -0.13325825 -1.8069112 -0.71058893 2.4670644 -3.0627377 1.2273525 -3.2873101 -0.00439395 -3.5402985 -2.587349 1.4429986 -4.304822 1.3246813 1.4762858 0.29556748 -0.16276789 1.7718592 1.6048546 -0.30158734 2.0033243 5.7331457 2.5393407 -2.80401 1.7081325 3.2973998 0.92795926 -1.000013 -5.0317373 -1.7680986 -1.829088 2.6094275 3.0579422 -3.3293812 1.3699878 1.0938228 3.1408856 -0.20048127 1.6848265 -0.2326957 3.2274292 -1.8686433 -0.14724322 -4.0088634 1.9740453 -0.803951 1.1434829 1.8271514	5-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 5 is substituted by a methyl group. It has a role as a fungal metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It derives from an o-orsellinic acid. It is a conjugate acid of a 5-methylorsellinate.
6919011	-0.4159293 2.5666533 1.3937378 -3.2624843 -0.29940918 -5.4865103 -3.1130035 1.8824881 -3.499275 2.049352 4.44412 -3.1249406 0.27907485 0.7269671 0.18310732 -2.1269875 -1.9874843 0.75165707 -3.0621061 1.4510927 -5.2809696 -1.830065 -2.4603791 -4.094621 0.44184884 0.96614873 0.421678 2.1528776 -0.6637782 -3.0578375 -1.6516002 -3.7456217 0.3918277 0.53863674 0.3680832 1.7895334 1.6205816 1.1646305 0.74662757 3.1434736 -2.8205209 -1.913809 1.4570168 -1.0299984 -2.6754537 -0.33114082 2.9485426 -0.67273 -2.3093443 2.0305343 5.4914384 0.5056628 1.6029398 1.9233338 -0.23622984 -1.2184705 0.5489793 -2.5863302 -3.2700145 0.9178068 -0.26839343 -0.12017254 0.30386576 1.1482862 -1.2212905 2.671459 -0.3499846 -1.227236 0.34688938 0.6930481 -0.33235216 2.8536415 -1.9183488 -0.27648878 -2.230895 -0.15837285 -1.7388712 1.1444446 0.08668874 3.9679503 -0.093321234 -2.373452 0.7143215 0.2898497 -0.47273 -1.7631104 2.3080153 0.76218104 1.1034012 1.6704569 -0.095237374 -1.862135 -1.034329 0.19100228 -1.8014474 1.0039035 -0.57969934 0.2170338 -4.6288395 -0.81496763 -0.30005878 -0.19862702 -2.5744164 -2.5323005 0.67310566 -0.40382034 0.9111724 -2.6715915 0.6503211 0.6027589 -0.79395723 -3.936277 -2.8585784 -0.34021878 3.5470753 -1.6662683 3.1269498 0.38980326 1.9452095 1.7399954 1.6667427 -0.89804083 -3.4830263 -0.6831294 3.1868236 -3.6645763 2.334417 4.870423 1.4893737 -1.3717691 4.5200977 0.5060278 -3.9628346 1.184048 2.1122723 1.5986127 -0.76233137 -3.4108558 2.2383206 -0.05702149 -0.8363491 -0.01104258 1.5164667 4.237061 6.3494773 -3.6784885 1.207375 1.1704146 -2.237162 1.5526774 3.9246323 -1.6125162 -6.539768 -0.5190569 0.0917846 0.050450247 2.5026941 0.28520387 0.964043 -2.435847 -2.2322578 0.7917916 -1.124888 -3.4598057 2.2541053 -3.6450896 5.6416802 1.1486907 -2.6473913 0.37475085 -0.58653414 0.6569522 2.2639632 -1.0814043 2.1217437 -2.8971386 4.3662333 0.24094364 -3.7316818 -4.4122825 6.124039 0.79607564 -3.2957733 0.16017857 2.1998863 0.083173 -4.320875 1.7095469 -0.118850954 1.5544862 4.783536 2.1774323 -0.5275634 -2.6900296 -4.7955456 -0.0046122223 0.6908393 1.3347698 0.39948338 -0.50548595 -2.147832 -3.7166781 0.6110995 1.816432 0.21718256 -0.053379938 1.891561 -0.5748011 3.206628 2.6364746 -0.758118 2.300368 0.15576008 0.8764961 2.3442059 0.49535108 -3.7270489 0.525426 0.5932013 -1.1421428 1.3860363 -2.040999 -2.6937025 -0.803953 -5.289644 0.14496315 2.3118703 -1.3670499 -2.0383198 0.66493607 -0.18511163 5.2481246 -0.2938381 -1.1865962 0.9785535 -0.8596293 -0.04007362 -0.5191314 1.0938557 1.0179517 1.5383759 -1.3418754 -1.7842435 -0.687462 0.35560834 -2.8707533 -0.18138167 1.0588702 -4.1387334 2.337644 1.8604687 3.8747861 1.2075416 0.7539089 -2.3843057 0.26651397 2.8809187 -4.167179 1.6446091 -2.5042417 0.06241359 -1.502956 -1.2642949 0.7349999 -1.895626 0.13322228 0.12098205 0.7262938 3.1632457 1.6658888 -0.20089875 -0.09209627 1.8025949 4.757345 6.2715397 -2.5999217 2.4676654 2.5256371 -2.264637 -1.3734238 -3.0694294 -3.604338 -4.449023 2.4943292 3.6757257 -0.65444326 2.0876353 0.18350762 2.8954306 -0.50767374 4.705146 1.8482487 2.7319157 -2.6158607 0.3407526 -2.4404266 -0.1890598 0.20375615 1.8513093 2.1601012	D-phenylalanine zwitterion is a D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is an enantiomer of a L-phenylalanine zwitterion. It is a tautomer of a D-phenylalanine.
676454	-0.698252 3.3951378 -0.9977343 -2.0413692 1.4462 -3.1133986 -2.6134086 2.0109394 -3.889496 1.9515017 2.9732962 -1.7737207 1.9529799 -0.7109119 1.7303605 -2.5877006 0.60916734 -0.47333977 -3.7476044 2.9734778 -2.454565 0.12125686 -0.9975656 -2.7301538 0.647436 -0.270753 -0.030090481 1.8090327 -0.82720745 -4.081285 -1.3828851 -0.3831487 0.009350091 1.826269 0.11384992 1.5860217 1.1013486 1.5658102 1.0512152 0.44931957 -2.7209327 1.4930036 0.9668538 -1.3776159 -2.6967235 -1.1903764 2.8053386 -1.5402975 -2.3764994 1.2573296 4.2247596 0.17315677 1.1386958 0.96863896 -1.1256865 -1.125611 -0.40852696 -1.9159555 -3.1610198 -0.18575475 1.3821459 0.8329666 1.0621326 0.8815382 -1.1274896 3.0253482 -0.80733263 -0.090719044 -1.6930019 0.9419489 -0.08540052 2.2188551 -3.7140346 0.521873 -1.6863803 0.2818822 -1.6329206 0.87194955 1.4548669 3.9511297 0.36550468 -1.2407827 -0.9860138 2.0130467 -1.1678438 -1.3018368 1.1026288 -1.6494665 2.4844916 0.028185926 -0.6612121 -2.4360352 -1.252864 2.1195896 0.55495113 0.17593446 -0.31986493 -1.3357389 -3.1424465 0.11982054 -0.88540804 -0.33546007 -1.5575627 -0.35152286 1.0097402 -0.3478072 1.1628695 -2.8269763 0.109170005 2.2197099 -2.110502 -2.3809361 -2.6294477 -0.6602199 1.5464464 -1.645951 2.8755884 1.56207 -0.9374678 2.9329212 0.23313186 -1.5556823 -1.4162339 -0.16470388 4.1827707 -3.2925498 2.6611562 2.6655176 1.0784175 0.76482177 4.313903 -0.7436278 -3.3538842 2.3655033 1.500818 -0.05368852 -2.6520472 -3.1379378 0.47479075 1.7280099 -0.07785489 -0.26399902 0.9655724 1.1141963 4.939712 -2.0826333 -1.3294603 1.5048753 -3.0589237 0.9221568 4.8180523 -2.7512414 -4.0600405 1.0597032 -0.5699439 -1.0670035 0.8775279 -0.79945457 0.8202374 -4.151738 -1.11017 -2.0207462 -3.088166 -0.23044363 2.5435944 -1.7111748 5.8284264 2.588682 -2.0176563 -2.0372689 -1.2870117 -1.5359629 2.6797538 0.11263176 2.940953 -2.513029 2.6006494 0.43435952 -4.1037602 -1.0315195 4.393913 -0.30987057 -1.4880667 0.82071316 1.6930685 1.2592001 -3.864847 0.88259625 -1.152205 0.1392493 4.570154 -1.1141127 -1.0188931 -1.79551 -2.8045573 -0.7640677 2.4474685 0.7923521 0.7538313 -0.09439241 0.47331285 -5.5948753 1.2640944 1.3069612 0.118308954 -0.45047832 1.2592608 -0.53597975 2.4319885 2.1964216 -0.71481436 4.6315317 1.221794 1.1624855 3.4103062 0.9867948 -2.7415655 2.1916854 0.059858814 -0.75962853 2.1339087 -4.0634284 -3.0934143 -1.2333529 -4.0414553 1.6184738 2.566744 -1.9567126 0.09347941 -0.55722594 0.14643814 4.2834625 -0.05085312 -0.74555117 -1.5090593 0.70780224 -1.3243828 -0.24055028 0.8583824 -0.9100854 1.7069923 -1.6111788 -1.5374599 -0.4079546 -1.6581516 -1.5440308 1.9787667 -1.360687 -2.5309308 2.11649 1.2824355 2.9948533 3.2393897 0.07591832 -1.6912569 1.4967157 2.171588 -2.2082894 0.46075708 -2.932195 -0.90707666 -0.96264833 -2.8045652 0.9318291 -2.2322462 -0.82570875 -0.50793505 2.5574598 1.4976532 1.9268134 -0.13531929 -0.64384866 2.1204515 3.2032366 3.653859 -3.4891455 1.9710805 2.988928 1.0118498 -0.5185816 -2.6685555 -4.4794455 -2.4931068 2.461061 2.2880251 -0.841156 2.5248377 -0.77820665 1.2581044 -1.406367 1.7554296 -0.8346455 1.9934605 -1.0958422 1.3091286 -1.9912097 1.0158193 0.9764389 0.6152941 1.6869286	N-phenylthiourea is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a thiourea.
70697827	6.7367983 13.284608 2.456295 -6.229624 -7.2999015 -21.621105 -6.801649 -0.9559474 13.813096 15.1554785 12.426013 -12.955415 -12.764831 23.442043 11.137164 -0.8532646 25.343628 -9.863814 -31.739979 16.454199 -8.952444 -28.930988 -19.190214 -3.2419798 -18.230913 4.9451222 -0.13882884 25.554789 1.5022951 -14.9061985 5.6375093 -0.33941442 -0.25530225 15.162762 27.878382 -0.7453255 -4.6036243 15.448613 -7.522347 -1.2757692 -20.521515 11.969718 20.858646 -5.2341294 -6.2474494 -3.1453943 2.851527 4.192173 -5.6418695 22.403671 16.975084 -13.182674 15.392242 1.5153574 13.095935 13.326739 -5.7213936 17.828117 -8.002096 -1.8366443 14.874343 -15.866282 -5.0694623 24.719448 -11.323413 -6.480577 6.0800257 7.3589745 0.7869365 -11.375941 -10.341583 5.868844 -19.00298 2.8107927 7.490332 -10.500228 -15.571355 25.183731 6.343992 11.181874 -9.495303 -8.3148 -4.4364657 12.37711 5.1569552 -9.117738 10.758801 -7.347848 21.730349 -6.5304394 5.7641516 -5.800023 -5.8254704 4.8792076 -2.3428957 3.5935411 6.9275584 7.7762203 -12.103526 -9.60564 7.590931 -15.80957 -18.454584 0.9941084 17.066734 12.95893 -9.31011 -15.619146 -2.5143743 15.770503 -16.7714 10.981123 7.32172 -3.9163961 25.395172 -16.061737 -2.070607 2.2949002 16.601511 18.597952 11.74138 7.5455327 -14.972255 -5.9178944 20.902895 -33.99038 23.145334 11.687094 -14.197984 15.9963455 2.0155182 4.603036 -24.26368 15.628495 30.452066 12.770609 7.539629 -2.6048582 23.4076 23.595774 -15.248975 1.41272 4.4278545 8.128735 23.37267 -17.800009 -17.054659 19.051033 -17.367971 2.0654404 3.962122 -1.4832045 -18.704828 6.509801 7.1420875 4.547428 20.455505 14.186744 26.340597 -13.009274 -20.449102 2.1468468 -13.446433 -4.2458262 -11.088466 -0.34457222 39.494698 10.64865 -20.976347 -8.061089 11.240925 16.981094 8.540706 -0.4960631 -4.848128 -4.8501163 7.951028 17.641827 -7.9004035 1.2626693 -12.141222 7.272238 -20.810205 -1.1651535 8.578949 -1.712094 -8.616739 -3.2243345 4.143606 0.5349044 17.615185 9.00287 6.0730276 -3.6785326 6.156957 5.2256556 13.16122 -0.42032036 3.832735 6.3280497 5.0409546 -0.09323813 11.378904 23.920403 9.675803 5.5081806 8.858022 -0.3685867 7.509987 16.849148 2.5808012 -0.60631216 -16.896574 -13.138665 1.0590414 8.916751 -1.3449981 -1.731231 5.491853 -2.8989737 7.12019 -11.8192215 -9.750094 6.2477617 -4.9867783 -19.555668 -9.036941 7.3540564 8.142265 11.305698 1.6925592 7.9792123 7.763813 -4.004572 -0.9691681 4.693299 12.301283 -0.18885012 -14.863251 -19.312492 -10.050647 -0.8169424 -9.188595 3.739031 -1.792768 -2.3710248 0.3954869 3.541395 -9.625103 -8.496775 3.8686326 6.442381 -9.111009 3.1495025 5.163618 18.775797 6.858438 -18.67989 -1.0304894 1.6868594 -19.15212 -2.5713089 -7.3179135 -0.42017573 -4.6301174 -12.514393 7.9962645 3.8891644 14.19875 -4.427879 4.1927047 -2.3403652 -3.836988 17.755909 24.641983 8.501308 -2.795744 -0.41746092 1.1829207 -2.079602 -14.657461 -10.515407 -1.0801107 4.1050158 6.5739875 -15.327727 -17.536005 -4.9999824 22.145346 7.9011607 11.807426 -6.953234 35.1615 5.0822268 -2.5016012 -30.305313 1.9477123 -8.851042 9.617413 14.195105	Glochierioside B is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a benzoate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
10054040	-3.4114993 6.6984377 -7.3254843 0.8737357 -0.764877 -11.950289 -14.817006 1.8578305 -0.88741195 -0.22589256 12.1333885 -15.191419 -2.1369734 25.42773 10.431883 1.1656457 13.062611 3.5169473 -20.128159 10.96986 -8.18294 -6.942949 -3.5263503 -8.767069 -0.0047514588 0.15798867 -6.001116 18.269848 -2.4414375 -2.113233 3.6851707 -3.6415796 13.017316 7.674155 3.00796 5.581061 0.27572033 4.7917857 1.5334295 -6.95711 -3.5967605 3.8738008 -2.1693683 -11.921023 9.460968 -8.435424 16.547915 -11.929453 2.4924545 6.1521077 8.517325 -6.136368 8.54693 9.188024 -2.717959 3.7304423 -11.596109 -7.324615 -10.792218 -3.4309478 -1.2371328 -1.4018677 -8.252566 6.2223387 -0.60943645 -2.5096707 2.6226969 7.681681 -1.056884 3.9348412 2.4334774 -0.560665 0.17086543 -3.2648845 0.080458745 -6.7193127 -11.936961 23.264008 20.692076 14.588565 1.7280477 -8.770775 -0.0033972263 3.7081115 2.200406 -4.2814994 0.68818796 -11.552084 23.17255 -8.394306 -2.529284 -9.81407 -3.8544412 -2.2536912 -1.5520937 7.3915405 -0.85114986 0.2955486 -7.6368523 0.4379609 -1.3163205 -18.14387 -16.573948 -6.206636 13.279325 3.8894095 2.200847 -12.011352 3.6609192 3.6316874 -5.873541 -3.1808925 -5.6238713 -0.6431586 20.01395 -10.051935 -0.12961777 -2.8297017 10.137408 13.380837 7.15125 0.6359493 -10.431205 -1.0682287 19.363491 -17.15853 14.0925455 11.817703 -7.006635 8.754712 5.69568 4.0909925 -18.598993 2.9254766 22.274178 11.657771 -0.03440626 -6.9848123 2.8621259 18.257261 -6.709499 -5.2975864 -0.77517 12.193714 9.957418 -6.476192 -2.4377494 -0.4991126 -12.718272 1.28649 9.457497 -5.321908 -27.686893 3.0268502 -4.431684 0.5969015 14.318572 -1.3298995 -0.8387833 -14.845245 -6.8136363 1.0289148 -7.475808 -7.516836 13.366183 -8.93725 14.700423 8.845399 -4.624085 -11.069063 -5.707689 1.9359605 10.789724 -6.5981307 2.240611 -3.0232787 0.45914838 4.4497175 -5.328343 8.107655 8.375903 -0.049665965 -12.72193 -7.653282 9.972114 -7.1322784 -10.189306 6.343254 0.88857806 3.4534872 10.89039 -4.939043 1.5915327 -0.54668057 -13.2476845 -3.3794765 9.286878 -5.67828 -3.894558 -2.154358 8.661246 -13.5680275 5.9547777 5.4522123 2.7693672 5.3090267 -1.9449772 -4.8654017 6.631285 4.856306 -3.3226318 11.512186 1.4648709 -2.8939314 13.091749 4.4491925 2.1040125 3.4711053 -9.456357 -2.416833 10.993323 -19.386019 -11.122717 -10.449687 -8.895137 -7.7492166 13.72366 -8.739696 5.0400114 -10.075111 6.4692097 13.031846 8.78311 -4.086494 -2.4143806 1.9435062 -4.166327 4.0634623 2.0782022 -4.738008 1.4798601 -19.2733 -12.996546 2.2169092 -0.8873245 -5.4045014 11.489762 3.7479558 -8.252501 0.18466721 5.9979506 11.2451 13.753519 2.0868258 -10.698432 0.20139638 8.724521 -12.953906 3.7082856 -15.723451 -5.3596516 -10.492189 -11.702621 9.746267 -20.91808 -0.7329844 -6.9855385 0.915823 4.538084 11.62789 7.0773454 -8.185892 0.40738648 19.341337 20.841803 -10.2449045 7.6555004 9.511575 -1.9195347 -6.080182 -24.748707 -15.473825 -16.059929 15.825875 10.823661 -14.498533 3.5545597 -1.9341459 14.426157 -0.7585822 -0.5644194 1.5865551 17.337936 -5.0803022 5.134148 -9.500773 1.195662 -5.0983305 2.1691773 11.921891	Bidebiline D is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a biaryl, an isoquinoline alkaloid, a member of isoquinolines and an oxacycle. It derives from a (-)-annonaine.
2734310	-1.1915562 2.8195572 -2.2287364 -1.3812299 -1.6379884 -3.6973064 -2.0644693 1.3240186 -2.1791546 2.5188181 3.1795967 -3.977142 1.0615079 1.8910056 2.3589544 -1.8016405 1.1011102 -0.58094263 -5.2726855 2.4137516 -1.902318 -1.1466168 -1.2935241 -2.9383984 -0.6858343 0.30610666 -0.9558848 3.661323 -1.0512613 -3.775956 -1.4677801 -0.7121709 2.0842574 2.656051 0.8097038 1.6267556 0.45965442 1.3371234 2.4406204 0.7488427 -1.5203884 2.249145 0.14459373 -2.0063517 -1.7973379 -0.7906979 3.2667584 -1.9343693 -2.0945818 1.6869671 3.804577 -1.101115 1.1740552 2.024129 1.1499066 0.24234946 -2.2543926 -2.5390527 -2.0471277 -0.4817434 0.31198305 -0.82781285 0.4982568 1.9543386 -2.5226038 2.163574 0.39514363 0.4677086 -0.9296984 1.6435829 0.7468343 2.4217749 -2.8228054 0.44219542 -1.2754859 -1.0086943 -3.0184917 1.522021 1.9113265 3.4483793 -0.04185129 -2.1105466 -0.1447852 1.7210197 -0.38406968 -1.525272 1.0401034 -1.4982325 3.3363628 -0.62458473 -0.98692685 -3.0637043 -0.09121218 1.0352147 0.40485692 0.03738668 1.8383013 -1.5172343 -3.1499417 -0.8518889 -0.046412617 -1.733619 -2.599706 -1.1455861 1.7583143 -0.06541618 0.29792705 -1.6787162 0.23031794 2.0546947 -0.6901109 -0.6697788 -2.2946475 -1.2547507 2.3987992 -1.3478379 2.2937968 1.0309151 0.88689417 3.2340658 -0.57275105 -0.9533019 -1.5913432 -0.41036144 2.0843484 -2.3787918 2.8918889 3.3102899 0.07682629 1.3285108 2.990138 0.54488873 -4.086363 1.0482788 3.2877388 0.76377964 -1.1254109 -1.685933 2.5993495 2.4192002 -1.3766003 0.6772983 0.49377838 2.1911712 4.8207297 -4.3950667 -1.6485399 1.4416844 -3.0600858 1.1340588 3.4160879 -2.2248228 -5.4556785 1.297306 -0.5693028 0.1619418 2.5526876 0.97569966 1.1852239 -3.6984835 -1.1899799 -0.14244322 -0.976984 -0.83107793 2.689745 -2.6514754 5.63088 2.6911392 -2.6988862 -1.2479197 -0.6582139 -0.30634493 2.7484586 0.7632794 1.1018934 -1.840351 3.049747 1.1819212 -2.403607 -1.1099039 2.6535122 -0.32010025 -3.5837123 -1.3487345 1.585771 0.801065 -4.584226 1.5631404 -0.25477642 0.05581492 4.6998672 0.541612 0.44990024 -1.151048 -1.8552811 -0.43075112 3.0216916 -0.026027538 0.5759801 -0.92189705 -0.21752606 -3.8258054 0.9056069 2.204277 0.07878077 0.059467524 1.2257164 -0.8121518 3.3287096 2.375504 -0.49900186 4.6012883 1.8031499 0.01732826 3.7420166 1.7446517 -1.829108 2.6819315 1.2192835 -0.16216597 1.8024555 -3.2579815 -2.8196268 -0.7604757 -4.1025896 1.2689085 2.1478686 -1.0905719 0.104094714 -0.5061113 1.346798 4.9942484 -0.20987873 -1.925159 -0.16217697 1.1234523 -2.0196223 0.028957367 0.49345654 -1.1872251 0.24700233 -1.9570963 -1.5490596 0.9857067 -2.4920707 -2.4408379 2.084913 0.10167584 -2.7399366 0.74413633 1.6599411 2.3932173 2.3778715 1.5543425 -1.2830323 1.1232387 1.4583169 -1.5583777 0.3887921 -2.8782713 -1.2815524 -2.185882 -3.5453823 1.3859551 -2.668072 -0.2005312 -0.069677845 0.78298736 1.4227103 0.81404626 -0.5810963 -0.2719325 1.249247 3.9857073 4.14042 -2.5049253 1.2576774 3.309789 0.20623943 -0.45711568 -3.1466389 -2.7480981 -1.6339614 2.6823702 2.0955236 -2.0811317 1.3446766 0.7651231 1.567667 0.07790893 2.1966548 0.08607015 2.591193 -1.5268904 1.0287827 -2.6142988 1.0975257 0.5504191 1.8141232 2.1080205	3-acetylphenylboronic acid is a member of the class of boronic acids that is phenylboronic acid substituted by an acetyl group at position 3. It is an aromatic ketone and a member of boronic acids. It derives from a phenylboronic acid.
11610019	5.000772 10.873355 0.09770177 -7.086974 -3.052319 -8.270117 -6.569413 3.9800475 -9.012802 6.292265 9.416725 -8.519345 3.4799156 4.0544825 2.1791387 -4.8149567 4.938072 3.3793151 -14.690752 5.556885 -4.763639 -6.3871245 -1.7045321 -9.890808 -7.3361387 4.477023 6.8036337 11.82129 -6.339075 -7.2903776 -0.5752483 -4.1567497 -4.571798 6.4716454 13.472099 8.2542305 0.28625077 5.543436 -1.401073 4.4877963 0.7104919 -4.6635737 -0.77275413 0.32200682 -8.603926 3.8659966 -1.3860292 2.1389134 -2.7222333 3.6810284 6.8103256 5.8435397 4.4604335 5.262827 0.74869263 -3.5558105 -1.4622587 2.5556545 1.7725823 -5.901939 0.9897401 -9.545431 1.4668959 9.847448 1.8681923 0.4950323 4.3080506 -0.46130365 3.6583939 -7.0370245 6.2955837 1.3932707 -6.9631305 1.3530347 -2.7491083 2.7065644 -6.0988793 7.4466925 3.7587678 4.9269776 -5.496772 0.7797183 2.6050885 9.4447 1.9764357 -4.4013367 -1.9343355 -0.6009213 11.258348 -4.188537 3.0824091 1.482918 5.8415065 -1.7031729 -0.5598719 3.5748286 -2.3125725 0.17016834 -2.2852998 2.2706745 5.191985 0.02081965 -7.115281 -4.7810345 -3.2162879 5.0017934 -5.1874695 4.4159045 2.4527166 5.374248 -5.848767 -2.408881 -11.288349 -4.9819484 -0.7068514 -0.6130866 -7.413581 8.369024 5.256121 10.235477 10.560463 0.97147584 1.3535292 2.5871725 6.7012525 -13.9812155 9.011579 11.889118 -6.507664 5.513168 10.071311 -3.0353794 -5.0855393 2.2581182 8.064288 -7.597502 0.5122151 0.42773306 13.31752 1.6157694 -2.734088 0.3759762 2.6055558 6.628762 8.7079935 -14.853632 -3.4587712 6.182526 -6.1253004 -1.0159066 -2.2017164 -3.230706 -11.102229 4.6997786 1.2102792 -1.9505326 0.5654654 9.540398 12.436715 -1.8787231 -10.083634 7.2544413 0.99766827 -5.6793404 7.706203 0.19903496 5.959124 7.9285707 -2.676334 4.2274 -2.177985 11.181763 -1.0518202 1.8889382 -4.2220206 3.119496 12.816954 5.5197954 -6.073474 -8.0854225 2.900378 0.87730163 -10.308535 -0.22137713 6.493741 4.193266 -5.870805 -1.9361941 4.4353247 7.077552 3.9657087 11.599379 0.99119544 -4.303663 4.8722258 6.029174 7.623926 2.3576446 5.449957 1.2610039 2.3453703 2.316384 1.3430498 -0.22866103 3.2856832 -4.2013474 1.2329268 -5.9540615 6.1722784 -1.6719342 1.2331126 3.2802618 6.006816 -6.6144867 3.6591134 -2.8617785 -0.2297643 -6.1682262 6.0515814 -4.3880377 -2.2743192 7.3464117 -3.3172219 4.824312 -14.468202 3.3707004 -7.9767647 2.677762 -3.4863214 7.1826673 3.420179 2.5660272 1.1565049 -4.381633 5.263414 -4.3164845 5.5135765 -4.1420465 -7.1413946 -9.499126 -4.4480963 -1.5020434 2.2209413 -5.61947 3.728799 5.463709 -5.279331 -1.4373127 -5.481039 7.5526834 8.057166 2.9073126 0.35428625 3.9928787 1.0955417 -6.39042 10.015521 -0.7848426 -7.76311 -3.251093 5.252201 -5.9312763 -3.2609882 -3.785608 2.3483157 5.072403 9.974286 -2.1967561 8.064617 -2.9985929 -2.0773559 -2.6126685 -1.363303 0.70412785 2.7607732 10.592138 -0.695944 2.3224878 5.711984 -4.101038 -8.39542 6.664617 -2.312086 4.139431 8.410018 4.33687 -0.74710137 -0.91638446 8.249705 6.011 5.8504844 1.8667288 5.310512 -3.6287236 -0.47855818 -3.6824074 0.20016445 2.633616 3.4856377 2.5741627	18-hydroxyleukotriene B4 is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has a role as a mouse metabolite. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 18-hydroxyleukotriene B4(1-).
1125790	-3.8529024 4.2353845 -3.2115076 -2.9169526 3.1466851 -7.879018 -7.634387 5.8736515 -4.713797 3.555785 5.2297363 -5.6841307 -0.22359681 7.0986404 5.785265 -3.4338043 1.628583 0.48881215 -11.049997 4.2646317 -8.459234 -0.666266 -0.55989254 -6.475914 0.9875117 -1.3904644 -1.5961324 6.1822877 -3.035597 -3.8518953 -2.4906669 -1.3501831 3.4468107 3.2827435 -0.9201191 5.176941 2.7496784 3.6156623 0.37210405 -0.80191 -2.327132 0.95811313 1.0044357 -2.6093726 -4.6255975 -2.7300992 9.606281 -4.088955 -2.1272233 4.3627553 6.085911 1.3017436 5.4321666 5.094225 -3.2043557 -1.3646269 -4.380709 -4.620024 -6.6838527 -1.8438898 0.8660712 1.8259066 0.7401701 -1.0378202 -3.5227587 3.0704286 -1.2241153 0.13458717 -2.070975 4.4492617 0.12161276 1.9078546 -2.0707123 1.0485795 -2.6548848 -1.1123875 -4.0557446 5.8159018 8.157339 8.422822 3.273275 -3.8222654 0.83793503 0.9691557 -3.4719212 -1.363075 1.0222397 -1.5677238 7.3855357 -1.0849113 -1.0066152 -7.9045544 -1.3395636 0.94432 0.49299377 1.8503857 0.6618296 -1.8713192 -6.633749 1.587275 -5.45115 -1.1514473 -6.482448 -1.911417 4.0062056 -0.062031463 0.9555368 -5.0930476 2.6041367 2.0817063 -6.5273213 -4.6103106 -4.7724853 -3.7842247 6.7511344 -3.2069054 5.4291553 2.785739 0.8217844 8.534485 2.956495 -2.5781279 -7.578594 -2.4838703 10.048325 -6.142263 6.5551615 3.999058 1.0315342 3.5478382 7.4537005 -0.87719494 -7.2153893 3.5128586 6.543034 2.755354 -1.6806657 -8.875802 1.2452872 6.2376213 -3.6166947 -0.9019805 0.2917831 4.8735228 11.00919 -5.389293 -2.4537618 3.314599 -8.374323 0.67155904 11.701247 -7.3752513 -11.020041 0.6394206 -2.0629692 -1.1235232 4.1682677 -1.2962451 1.0874919 -7.174157 0.21464513 -2.0503013 -7.547879 -1.6495453 5.8448367 -3.8752797 9.324435 3.0361512 -3.5143642 -4.1313815 0.4731158 -2.7026165 8.631739 -2.6398237 4.917421 -4.24514 4.753415 -0.41044572 -6.7797804 -1.4742813 9.08937 1.4256569 -2.9588358 -1.5069631 5.6602707 1.7321032 -6.2756376 3.3764215 -2.6389189 -0.3565833 10.469242 -2.0580308 -0.31857422 -1.7867706 -6.4027276 -3.612146 3.214388 -0.4929704 -2.0070114 -2.2697513 1.3332254 -13.524079 4.6876497 4.2797666 1.164099 3.4174423 0.3618018 -1.8311343 7.9776816 4.933581 -4.3185973 9.3170185 2.020339 4.324594 6.3160777 2.4552402 -3.2555845 2.3023162 -2.8360252 -3.379256 2.073765 -11.154173 -7.171576 -3.0827477 -6.5485587 -0.512614 7.7422314 -2.540127 3.9119992 -3.7605982 0.72246474 10.244065 2.2908509 -0.74321073 -2.3829281 0.48457986 -1.3710212 0.45006785 1.4049354 0.33556244 1.7915778 -7.003138 -3.6863515 0.6518858 -0.8658255 -1.6920391 6.6040435 -1.2998751 -5.528023 2.8976703 2.3576596 6.5560637 7.3689175 -1.7052779 -7.0374494 0.0015936047 4.297339 -6.5727806 1.6485426 -6.896677 -0.5346886 -2.8350844 -4.8560925 4.7610536 -6.866973 -2.6562564 -3.7198246 2.9935656 1.0724757 5.914202 3.412325 -2.6402996 2.8487782 11.335814 13.468252 -6.049532 3.7776105 4.7949066 0.105778635 -1.9813478 -7.6557164 -9.4564905 -6.2670665 7.1802235 5.941267 -5.128801 6.7846665 -2.0530267 5.2885885 -1.9842422 4.5273743 0.7643577 6.9234867 -4.280757 2.428725 -3.5388632 1.269226 2.837227 2.2734299 3.2288165	Pyrabactin is a sulfonamide obtained by formal condensation of the sulfo group of 4-bromonaphthalene-1-sulfonic acid with the exocyclic amino group of 2-pyridylmethylamine. Mimics the action of the abscisic acid, a phytohormone. It has a role as a hormone, a plant growth regulator and an abscisic acid receptor agonist. It is a sulfonamide, a member of pyridines, a member of naphthalenes and an organobromine compound.
156989	3.812251 3.376877 2.0603776 -9.400075 2.6280265 -3.0408292 -3.6246104 8.534826 -8.237332 5.5549235 6.454013 -10.299013 2.433 -3.7831573 -2.7383015 -4.7119327 -1.5559635 7.534581 -9.657139 -2.272131 -6.9073715 -2.8250723 0.11594002 -17.961342 -3.0043046 10.18816 0.14646706 10.859007 -7.8646355 -5.1469316 1.8125267 -5.8267665 -1.3768872 6.8776355 8.725966 6.842263 -7.8572583 19.719069 -3.9908679 9.182297 -2.5800517 -14.473096 -0.13262615 -1.4294564 -11.615225 -1.3763345 -4.4402456 3.532438 -0.9565954 8.27588 8.682045 4.4630027 8.049724 7.6333613 5.259978 -9.955198 1.5905613 -1.028431 2.0712051 -3.31507 -2.9050393 -13.888534 -0.42884183 18.044699 10.678536 0.43682963 -2.8244834 -2.7753983 4.821027 -3.6306765 -0.52492934 -4.7563033 -4.348494 8.99432 -2.0493586 1.0427604 -0.29302368 8.175266 2.1707344 1.4394684 -9.372578 -1.4139388 1.4531844 9.727964 2.5915112 0.19746782 4.0651875 2.9239326 15.644234 -8.049325 3.353059 11.068747 8.329675 -2.139968 1.5152942 -3.1055589 1.2524146 -1.1678044 8.02088 11.769138 7.512703 6.9488463 -6.349791 0.3195072 -12.915833 8.52289 3.6996973 2.4664388 6.162831 11.600179 -5.4246535 9.31026 -10.6749525 -2.137385 0.15744686 -1.962841 -2.5873806 3.8652372 8.68439 13.158672 15.237057 6.01394 -9.07187 -0.81971335 4.720013 -18.949741 6.5463996 11.7274275 2.1703463 6.601099 14.48172 -12.212044 -4.6854553 4.6607246 7.678876 -4.438525 7.2796855 4.0666847 16.25633 -1.9510548 -10.153605 2.2025316 1.1549531 5.8697853 13.679799 -18.810417 -7.59335 14.735924 -11.836285 2.1336887 3.3691823 -0.41751295 -7.9330277 4.9552984 -6.9155574 4.836329 5.7260637 14.623306 19.282015 0.20067963 -11.076897 3.6357927 -7.6307907 -9.747113 9.942115 3.826739 5.135913 13.094044 -4.282622 10.15648 4.943324 10.367704 -3.593014 -0.15400258 -3.1161256 -1.080781 17.495417 4.665906 -16.59644 -16.339085 1.7803988 2.528627 -4.1558642 1.3523299 10.827549 5.864535 -4.0593805 -0.21064973 7.520285 12.121435 3.1604552 16.346819 -5.6429796 -0.60939616 -1.1571035 2.9362695 0.7218157 9.250389 8.802076 3.0411031 -9.709213 -1.5497932 5.0697436 3.6788228 1.2489635 -12.601123 0.9587748 -0.81158155 -0.7891413 0.013266437 -6.6874657 -0.26199177 7.65001 -13.489837 0.60951823 -3.1977918 -9.247035 -3.0793567 11.472516 -5.4165545 -4.7456236 8.974716 -6.3005905 6.32803 -25.173054 3.9406493 -6.8030376 -1.126259 -9.086218 10.537804 -1.2634245 1.2891822 -5.8377748 -6.0953736 0.82279515 0.6536602 14.920363 0.8213856 -4.966717 1.8875377 -1.6116368 -5.3476787 6.1298237 -3.9800918 3.306398 6.336658 4.275516 -4.4469337 -5.4176116 10.893511 6.7163253 -1.8787034 -1.3706053 2.5138626 2.8027196 -4.3242226 7.6472144 -11.302558 -10.034418 -6.414265 1.3771876 -6.46621 -1.636526 -7.400747 6.223497 -0.47790712 1.3204263 -10.194013 10.14367 -2.6312008 -8.885247 -6.3320594 1.117591 3.3052008 -1.6201177 13.631404 -5.221743 -3.725551 11.022082 -7.6200757 -8.875248 -2.8593888 -5.8698473 -3.9364452 10.445018 5.075753 1.5821093 -1.2474861 8.274489 8.727168 9.994021 3.9345534 7.378333 2.2050838 5.0953298 -8.030366 9.101268 -0.8081976 4.585698 7.4867263	Nonacos-1-ene is an alkene that is nonacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It derives from a hydride of a nonacosane.
51041756	-0.52712363 3.7514172 -3.906126 -6.000939 -2.4980013 -9.566698 -5.154251 2.927439 -1.8206844 4.5687943 9.380802 -9.114576 4.2415094 13.275346 8.592493 -1.8884926 8.842594 0.115766615 -15.722426 1.1851914 -1.911648 -10.031675 -1.911982 -9.649045 -0.15391931 -0.8839575 2.5096877 15.465856 -4.2883773 -2.8504465 -1.0062413 -1.7927248 5.4176846 4.9410024 4.4258957 4.311127 1.5196044 3.2837036 0.22196996 -4.443668 1.0141174 -0.07987097 0.55431086 -10.353288 -0.2680701 -2.2372797 7.796812 -4.2066393 2.5978339 9.82255 7.873315 -2.0656345 6.871737 7.7865477 0.9296684 3.64741 -9.565812 -4.3425393 -3.1270065 -4.178539 -0.43474242 -4.774166 -2.4504986 6.849035 -2.437137 -1.9453123 3.7775986 2.0256383 1.2830229 4.5946274 6.8566623 1.3161374 -5.073913 0.86124617 -2.138453 -5.29844 -10.062793 11.497384 10.514106 3.8047826 -0.8273599 -4.0106616 -2.1104333 1.3666519 2.2470803 -2.1035771 -0.77680004 -5.9470696 11.8601885 -4.3254085 -1.4319953 -4.5959044 2.6388423 0.24596192 0.60968435 2.4186354 3.7982605 1.880028 -3.91654 -1.2971506 2.8986557 -10.608553 -12.118836 -3.5964189 4.511913 4.225288 -2.1409645 -4.017405 4.324474 -1.2913951 -5.2586217 -1.231204 -6.0855966 -1.9155964 6.108999 -7.7652235 -0.71559423 -2.0130463 5.18528 12.866795 7.988747 1.0021361 -0.13795933 -1.4090948 9.380941 -13.349301 8.671335 8.137658 -5.461621 6.4851594 4.171126 0.22439867 -12.827744 1.0698136 16.158422 5.3427014 -1.5552216 -0.097675025 12.039468 12.848478 -7.5785575 -2.3079913 -2.7955146 8.4901705 10.622554 -16.189642 -3.226588 0.28372392 -12.918719 2.6109188 4.8896475 -2.9266157 -21.406076 6.1102514 -1.0449113 0.88410324 9.23999 5.756438 4.481622 -11.100444 -9.295129 3.0475113 -1.2501054 -7.9171143 7.1040826 -2.910099 10.561113 8.523704 -5.0686135 -5.896455 -0.79096746 6.8543787 6.214334 -0.34423417 -2.0698822 -2.9395156 7.252514 5.8249664 -4.9910293 3.4780416 3.8119013 -1.8681571 -13.725934 -5.077137 7.200502 -2.0889678 -7.1529436 2.3569827 0.25489643 3.403561 3.5630798 4.9326334 3.5334542 0.023033036 -6.2856226 0.64344054 8.447786 -3.3329 -0.5081909 0.7535598 3.2587264 -8.652186 5.091234 5.6938095 -2.136378 -1.6238965 -0.2980328 -5.1765738 5.524549 1.509028 -3.408643 7.623026 0.14426622 -7.092993 5.305021 0.22061065 2.216678 1.9229095 1.9785978 -3.6224952 2.8345046 -4.187483 -7.5126667 1.6739829 -10.3313055 -0.29855672 3.5177858 -2.0075965 0.72898436 -3.7589576 5.8352065 8.119713 2.8826334 -4.377058 -2.2556727 0.3522701 -2.114797 -1.4475739 -0.94823116 -8.301374 -0.24733803 -4.1895766 -6.241429 -1.7553611 0.7307789 0.14752339 2.0220642 0.031354763 -2.4954817 3.3206766 3.3542714 7.97934 1.3439593 2.7490046 -2.7377036 -2.598835 5.526237 -8.776247 -0.74818695 -5.4553328 -1.729737 -10.487024 -7.5464325 3.4995615 -9.633677 4.1581635 2.7341528 3.0338955 3.2114973 4.139259 1.4630897 -4.4131756 1.9876946 13.547814 7.3075986 0.27212346 4.027463 6.723934 3.6403375 -0.864955 -16.085163 -1.241575 -8.294537 5.248477 9.217575 -7.6721187 1.181917 -0.71543324 13.818286 5.053772 3.6476207 1.864181 9.69757 0.7364316 0.46199214 -8.710561 5.032216 -3.0706604 3.2522392 4.7018714	(2S)-5,7,3',5'-tetrahydroxy-8-[3'',8''-dimethylocta-2''(E),7''-dienyl]flavonone is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a tetrahydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.
70697920	1.3792549 5.3338428 -2.755085 -2.4160607 -3.033965 -8.41963 -6.0578537 1.2946581 -2.6206398 5.018334 9.771714 -6.6807117 3.2776115 14.171248 6.2326674 -0.9538716 10.804538 1.7322199 -13.493605 5.574873 -3.3815072 -6.403685 0.5878336 -8.271369 -3.2657306 -1.4527714 2.4375272 14.652859 -3.7422013 -1.4923762 0.66795737 -1.0072707 5.532308 7.189003 4.2779384 4.730035 4.9267225 1.5629501 -1.1593248 -1.7865173 -0.77109444 2.7409258 1.7982678 -7.8191037 1.6404555 -5.23868 9.599822 -6.7556295 1.1267434 4.730654 7.0615435 -0.12224165 5.2274675 3.2781477 -1.0292258 5.488552 -6.2683387 -3.5932355 -2.70829 -2.523643 -0.3811546 -2.9472792 -3.3187058 5.959594 0.07062154 -3.1169739 2.7578363 3.2576122 0.582566 1.6697862 2.7131727 1.9300818 -2.564839 2.6150641 0.23069535 -3.2971063 -9.349633 11.440894 9.513904 7.1744556 0.5748807 -3.466438 1.1432548 1.0186611 0.5849119 -3.5998495 -1.952784 -5.1675816 11.399313 -4.5170608 -1.5856014 -6.9312887 1.3668494 1.036439 0.8403326 3.7970994 2.3910544 2.5617712 -3.929891 0.50882745 1.3192211 -8.826292 -7.214455 -2.7229867 4.8447986 3.6559741 -2.886018 -3.583415 4.451631 1.1938663 -5.870052 -3.7856848 -5.5401707 -4.9010963 6.513542 -4.193611 0.7359082 -0.88538176 2.6764421 7.482194 4.3695025 -0.46048945 -2.7806497 -2.4092777 8.283821 -10.414032 7.136768 6.2068243 -5.0174575 6.16137 3.0151682 -0.34350127 -9.899149 0.009902447 10.494888 4.774656 -0.91685396 -1.1266739 3.7093537 8.529205 -5.2312317 -1.7063695 -0.49875847 6.1155562 10.097545 -10.196055 -3.9562707 2.2659183 -8.24562 2.0026994 6.7325664 -5.260261 -16.263737 5.781629 -2.326939 1.2635933 3.5200167 1.950258 1.3113011 -8.360391 -3.7063904 3.0043964 -2.0379176 -4.509341 5.1448483 -0.7165346 11.379591 8.112861 -3.9334717 -7.1317363 -0.26941442 5.104627 5.520675 -1.5692185 1.4319212 -2.8168044 4.9400177 2.9758382 -4.1070876 5.2727213 6.7323003 -3.3737473 -9.433182 -3.9514403 3.3381193 -3.0688996 -6.4696426 1.389162 -0.29929313 1.5724213 3.384046 -0.35846472 2.744483 -1.2600269 -2.7338364 2.4103112 5.8781233 -5.5906444 0.37352073 0.97758996 3.374672 -8.15602 3.3623188 3.7014632 -0.15133403 1.3211231 -2.139774 -4.3392816 7.4230504 1.2917502 0.71731555 7.0931993 0.6601842 -2.393963 4.0656347 2.0624676 0.3874819 2.8688087 0.72085774 -1.7103156 4.4326444 -8.808199 -5.8064675 -0.35165662 -7.1593966 -2.9647846 5.183027 -1.9390897 2.06745 -3.0561152 5.7905293 9.525907 4.6603794 -2.2541552 -3.075935 -0.9662195 -3.0217688 0.27471915 -0.022991419 -6.28194 -0.8945172 -5.180771 -4.0964394 -1.7295153 1.5769079 0.62631786 1.1784871 -0.121595696 -2.9302754 1.0340192 1.7448208 9.900471 3.7999704 1.8855145 -4.3438087 -1.5122073 4.023923 -6.144599 -0.24503039 -3.8137312 -2.288436 -4.086041 -6.468786 1.3164122 -8.299209 0.44376814 1.847997 0.7525965 1.8092197 4.9039497 3.0197327 -3.9024851 0.9754229 9.3534 8.110837 -2.908388 3.0373087 7.3118277 1.8137546 -0.99467623 -14.845982 -4.925161 -9.245251 7.787656 5.8914165 -5.612929 0.97341913 -1.7236857 9.909158 3.102641 1.3404164 1.1521537 10.588001 -2.0773375 0.51952076 -7.1476283 2.875983 0.16612515 2.6300676 5.366914	Tephrocandidin B is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a tertiary alcohol and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
3278	-0.1727046 3.8101325 -2.1440442 -3.8321712 -0.5844898 -4.034894 -5.1554437 1.5587736 -2.5588229 0.6475544 4.567338 -5.4264054 0.079458 2.37561 0.3513468 -0.13495582 4.576505 0.15970829 -9.181825 4.1535516 -4.1516714 -4.5522876 -0.15973838 -6.7892 -0.91520184 -0.403873 -0.037031367 8.030064 -1.156727 -3.7983181 -1.6554513 -3.4904902 3.8789804 5.3038344 0.9869383 5.9328284 0.92020476 4.4685235 0.6265628 2.724653 -3.948987 0.142247 1.3900214 -4.3306513 -2.134602 -1.6203938 3.5814173 -4.4491515 -1.229998 3.079093 5.076942 1.070679 4.67746 4.7266893 2.2234566 2.0182648 -2.93147 -2.1842928 -3.113073 -1.1084144 -0.09592056 -1.6842194 -0.3020672 5.688256 -1.3472921 2.5210006 2.1162577 1.421943 1.3177353 3.6078055 2.3927422 4.2344284 -2.726526 -0.46394262 -1.6484684 -1.5017006 -3.699494 4.049875 6.7744255 6.4127727 -1.332445 -3.844977 -0.28016302 1.7651153 0.87865263 -2.9617333 -1.5470581 1.8473186 7.7697616 -0.66640735 -1.076925 -0.5311596 0.9275201 3.8845248 -0.79352254 2.8693576 0.5259524 -0.8464135 -3.4438086 -0.07005477 3.085076 -2.7007296 -6.776869 -3.7566168 -0.2701376 0.53277606 -2.0377216 -2.3876362 0.4279159 3.991314 -1.0686847 -3.6926591 -5.1632605 -0.94599175 1.6933197 -1.8345083 2.236374 3.0825326 0.19846255 3.636667 2.3337617 -3.2654636 -4.099291 -2.23007 3.2551324 -4.6785727 5.568809 4.0467973 -0.9006343 1.05658 4.907076 -1.6168329 -8.611521 6.308254 6.4798384 2.8760269 -0.51788616 -1.0106535 6.7298512 3.196691 -1.5003383 -1.6109083 -1.9610355 2.4229207 6.357311 -10.28143 -2.5295792 3.93708 -4.30186 1.1373401 2.5522463 -1.2923993 -7.3582563 0.909491 1.8815057 0.36785486 6.4564943 1.8155566 1.443555 -3.528668 -4.9998846 0.38290402 -3.5294406 -3.5119328 1.7205663 -4.9030995 9.8157625 5.003162 -5.4854937 -0.116746135 -1.118496 1.3643577 5.9970455 -1.4053221 2.1408558 -2.491296 5.5236893 0.41697153 -3.348114 -1.8443977 5.2726526 0.36538112 -4.6410174 -1.6200966 5.2108555 0.90666145 -7.7979746 2.899064 0.06796499 1.2317494 6.090807 2.3163042 0.9504905 -1.6907816 -4.268577 -1.5044727 3.958285 -1.1123577 -0.23045304 -1.0960162 -2.414694 -6.097316 1.8910329 3.2337406 -0.64394796 -0.8239743 0.101002246 -0.44255975 4.0961637 2.2284217 -3.813134 4.8982806 3.2025945 -1.8026068 5.913274 -0.39865622 -4.3509235 -2.2702584 1.8567572 -0.098568514 2.3390758 -0.15396088 -6.0125847 1.8345722 -7.2898526 1.3217318 2.2770584 -2.4943478 -0.43777296 -1.0098214 3.4612033 4.6419563 -0.044221383 -2.8504605 -0.11838293 2.4320579 2.6589785 -0.58933014 -3.1658754 1.1378864 0.68297505 -2.803425 -0.37877882 1.5515245 -0.92371655 -3.555666 3.4148211 1.5982054 -4.350996 0.5964755 2.680749 3.3315878 1.2345366 -2.2036388 -3.5704339 -2.303104 4.316851 -2.479 2.4515176 -4.395494 0.36734733 -3.3182464 -1.7200241 -0.41144192 -3.8015778 -0.39306888 0.07724128 -0.06838469 1.6441764 0.10256168 1.0740936 -2.2534986 3.0272071 6.3767056 6.8080606 -3.825671 -0.6840097 2.8104162 -1.7374074 -0.8024409 -8.447795 -3.7459686 -2.9888089 2.453829 0.9850211 -0.56482816 3.119951 -1.7330669 2.900425 -1.8594743 4.4534173 1.798992 4.226194 -3.6563187 2.9933076 -3.014337 2.2530653 2.7186062 1.5838618 4.682245	Etacrynic acid is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has a role as an ion transport inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor and a loop diuretic. It is an aromatic ether, a monocarboxylic acid, an aromatic ketone and a dichlorobenzene. It derives from an acetic acid.
4170	-2.913042 5.104077 -6.294157 -0.9844533 0.014170139 -6.529487 -8.047434 1.862736 -0.44217288 0.53852683 5.696926 -7.587502 -1.2749748 8.009838 3.4510987 -1.7268472 3.4891531 0.44738746 -11.304717 4.6965265 -5.919858 -2.970397 0.74573064 -4.3142576 -0.075992435 -0.6103803 -1.809364 6.3054156 -3.573854 -6.0598273 -2.8901792 -2.0472867 4.1139274 7.4366283 -0.078339644 5.8288493 -0.14015548 2.1179345 -0.7849809 -1.4612213 -1.1441886 2.2689211 2.5123928 -4.9414916 -2.820775 -2.6464212 8.573336 -4.7594123 -0.48609933 3.2332995 5.3140855 -0.3583871 4.853334 3.6165183 -2.43893 2.128689 -5.6209555 -4.011529 -5.5295534 -2.0075624 0.59601027 1.8391404 -0.77666 1.3092273 -4.974553 1.5734481 0.93937445 6.291177 -2.4763396 3.7504172 2.1812663 2.8513527 -1.6199174 -2.880237 -1.7445129 -4.624719 -5.6724434 7.662693 11.437797 11.43875 3.8949091 -3.8730068 1.0312561 4.078009 -1.9786267 -1.2364442 -0.15524822 -0.3683536 9.431596 -3.929171 -3.0413265 -5.257807 -1.5872625 2.5936046 -1.6293355 4.637203 2.1919997 -0.2076686 -6.459437 2.5014963 -3.279087 -4.875218 -7.2581 1.4026587 5.540033 -0.07322289 0.6223775 -5.6506267 0.3909128 3.8922396 -5.037181 -3.2495117 -2.894914 -4.4576654 6.768163 -2.2734375 4.3220744 1.5284251 -0.17096071 7.5377107 2.996932 -3.3582878 -7.258362 -4.1673865 8.11049 -5.8946495 8.756593 1.7399157 0.67127967 4.322073 5.330639 -2.455515 -7.518198 4.1451445 8.781666 3.156806 2.010097 -4.040563 2.432928 8.118856 -2.894151 -1.6959968 -1.2213526 1.3511809 11.355277 -4.3102417 -5.602964 6.180523 -5.4994483 -0.3812986 9.267483 -5.465625 -10.168432 -0.24012454 -1.4065845 -0.92813015 6.004466 -0.08656776 -1.0448977 -6.940585 0.06946139 -0.7716105 -9.451337 0.26887175 4.7032385 -5.659156 11.710563 5.06931 -5.9692993 -4.3445907 -0.26444232 -0.72100306 8.875622 -1.8275827 3.3833964 -3.6324759 5.084469 2.9568045 -3.496949 2.5217824 4.8907337 2.691816 -4.9074087 -4.6303763 4.04737 -0.0748872 -7.436936 6.5593367 -0.24852693 0.028936852 9.22165 0.7764528 1.5463357 -0.96907306 -5.1460304 -3.545645 3.3870764 -2.7165349 -1.580496 -1.392043 1.8438379 -11.930135 3.7312422 4.3074875 1.3105911 3.4899962 0.05221905 -4.5764484 6.1606364 3.4881935 -2.1283965 8.943434 2.5621178 4.30763 5.7085643 1.1958735 -1.0089308 2.944295 -4.664503 -2.5300722 3.553768 -11.313389 -6.5575857 -3.995194 -6.9902315 -3.457581 6.4495287 -5.8805804 3.138923 -4.6317525 4.4967594 12.899598 3.0470018 -1.3864279 -3.0164368 0.2961799 -0.85234857 1.5709897 0.24788682 0.22168884 0.49751878 -9.0233965 -5.1179695 2.8227892 -4.014067 -3.6171002 7.983498 0.23073667 -4.9616933 0.09124829 3.0352886 7.911502 4.7406287 -1.5661638 -6.140474 0.107331336 3.766672 -3.0114787 1.6930484 -7.4244843 0.39062726 -3.126921 -6.2878437 4.581185 -7.457528 -2.587028 -1.3619556 2.1797938 0.59048605 4.8906746 3.0497456 -3.8350673 0.5775752 10.066626 10.803187 -6.72283 3.277585 4.758647 -0.66833675 -3.2544057 -9.959291 -7.253925 -5.3271213 8.711826 6.1688123 -4.8346395 3.2395067 1.04825 5.9788723 -0.30871817 2.4442778 -0.61716187 7.7063217 -4.885954 3.277913 -4.2118926 1.9865345 2.4637005 0.4339167 3.7273357	Metolazone is a quinazoline that consists of 1,2,3,4-tetrahydroquinazolin-4-one bearing additional methyl, 2-tolyl, sulfamyl and chloro substituents at positions 2, 3, 6 and 7 respectively. A quinazoline diuretic, with properties similar to thiazide diuretics. It has a role as a diuretic, an antihypertensive agent and an ion transport inhibitor. It is a member of quinazolines, an organochlorine compound and a sulfonamide.
33191	0.21214671 2.8718917 0.24969375 -2.5617847 1.118054 -3.3744345 -3.1628275 2.900398 -4.3272038 2.3602657 3.1408813 -3.6151068 1.2276437 0.67426145 0.7617222 -2.6648872 0.9588989 1.0757277 -3.7903423 0.9944637 -3.4901855 -1.6395278 0.21756929 -5.213094 0.6944803 0.8786634 0.041393638 3.8731816 -2.1417665 -3.857132 -1.6621374 -2.694724 0.6567743 1.4718447 -0.16792089 3.1028147 1.1142015 3.4497488 -0.5145379 3.2876527 -2.3334029 -0.61015785 2.318545 -2.0509913 -4.324486 -1.0174872 2.5222087 -0.79812294 -1.0309991 2.1549432 3.8899953 1.1373641 2.4837623 2.695736 -0.8089882 -1.5973393 -0.13535166 -3.503909 -1.9919411 0.18232708 -0.65622026 -2.4210296 0.32586306 3.4190948 0.613449 1.4625499 -1.3191053 -0.7740059 0.66640425 1.0879723 -0.6711782 1.6468031 -2.3985615 1.5094936 -0.6783736 -0.49827686 -1.4407319 2.6226475 1.3400337 2.6369476 0.34520614 -1.9270585 1.1013585 1.6412809 -0.7212802 -0.8253385 1.7716476 -0.5250419 4.3855886 -1.6549966 0.44388574 -0.42029446 0.8921184 0.75665355 0.29472 0.5836333 0.056671754 0.033793844 -2.0916524 0.16351902 -0.6474799 -0.5131198 -2.697252 -1.9496384 -0.6438501 1.5006889 0.8866512 -2.600807 1.3598019 2.344196 -1.6054847 -1.6352139 -4.8457775 -1.587307 1.5864327 -1.2164409 2.6505857 1.74071 1.0402532 3.3961048 2.4230917 0.16822036 -2.9805188 -0.9409744 3.8497882 -5.3856163 2.6032286 4.2673225 1.6723347 1.4185323 5.3517056 -0.8714576 -3.9679515 2.3985267 3.1320558 0.850934 -0.7017646 -1.763805 3.3280084 1.9675069 -2.0140703 0.95331496 -0.6571502 3.0542512 6.11028 -5.8621364 -0.8761975 1.8850931 -3.652546 2.1856725 4.4082675 -2.5099506 -6.429041 0.93041587 -1.884314 0.45357338 2.1857042 1.7225196 4.0995145 -3.950432 -3.755982 0.22091646 -2.6204345 -2.969995 3.3330612 -1.1351526 5.3868775 2.707844 -2.5715392 0.5010953 0.7935103 1.5300577 2.7830389 1.0286055 0.99632764 -1.7943761 5.097011 1.1290307 -5.3695116 -3.7808077 5.0016656 0.43070146 -3.442266 0.19786483 4.119002 1.690548 -4.0642204 1.6665463 -1.0828197 1.7808752 3.6303968 1.667901 -0.34982368 -1.8033506 -2.4078135 -0.8261468 1.8481312 2.1836228 0.35689533 -0.2700259 -1.9538171 -4.5193315 1.3661879 1.8788483 0.343891 -0.903197 0.7430926 -0.36497042 2.4830842 2.4794412 -1.3254917 2.5245771 2.369856 -1.4800009 2.4103906 -0.07791874 -3.6756892 -0.8068062 1.5695282 -2.4108875 0.22791198 -0.7562987 -3.6868064 0.404056 -6.9107404 1.9394201 1.9340652 -0.24518296 -2.0629747 -0.6787998 1.403461 3.623878 -0.35848734 -2.3118052 -0.32270902 0.3438784 1.126281 -0.5446079 -0.47131667 -0.24994107 -0.052493677 -1.551494 -0.3809144 0.24472786 -0.025206016 -1.699997 1.5925151 -0.3288534 -3.0857515 2.432135 2.278241 2.8477247 0.23177674 -1.2131616 -1.49445 -0.49893206 3.6173916 -2.0352411 -1.2311617 -4.0862813 0.2913308 -2.8114178 -2.928561 0.10163047 -1.0344052 -0.4105156 -1.0522314 -1.1305684 1.796898 1.149334 -0.18944417 -1.4585067 2.1199632 4.2488394 3.9632294 -0.37581807 0.19839656 1.9459978 0.34694123 -0.89388704 -4.0864215 -2.462846 -2.536726 2.4089036 3.1224432 0.21939173 3.4521642 -1.1828474 3.567876 0.15286705 3.8010054 1.512568 3.3302693 -1.2497454 1.5506821 -3.3224027 2.0299444 0.6508366 0.5961906 3.3289268	1-phenyl-2-hexanone is a ketone that is hexylbenzene carrying an oxo group at position 2. It is a ketone and a member of benzenes.
45480578	-3.6701765 13.561283 5.5556707 -2.4036555 -1.5040522 -26.404991 0.80558646 -0.9127185 13.759951 3.8788998 -1.1261609 -7.087418 -14.036625 10.063127 5.0709257 -1.5801085 6.073324 -9.198414 -33.058926 15.185709 -9.047076 -18.62557 -13.870088 -7.466454 -11.516491 5.091816 3.1839623 8.026644 2.510856 -7.26383 4.4397464 -4.5155754 2.4585817 11.31211 23.00246 0.4871685 -6.432406 13.191734 0.690758 0.00028146803 -15.336865 3.2061481 -3.1156082 0.15087244 -4.857712 -0.37893018 -1.937696 10.222634 -3.2569156 27.826477 8.848504 -3.1318398 11.813181 0.51430994 16.88076 1.4580044 -3.0792313 13.756336 -4.65188 -3.1367733 4.8082504 -11.230488 2.9450345 9.901866 -6.9414973 -1.9815847 7.5176973 5.9446945 -2.2224987 -8.967304 0.20865116 7.59482 -9.927569 4.8041425 0.13844289 -7.120195 -18.861223 15.6977 -0.71996504 3.8492596 -11.712047 -9.393612 -4.7919874 3.5226543 7.6480656 -3.6398816 13.332829 4.4165034 12.338975 -4.214541 -0.64815694 -4.1731997 -1.9715756 2.0871732 -0.51619244 -3.6015615 8.80007 4.545314 -0.6157219 -3.9388275 12.52989 -1.3470589 -17.35978 -2.397829 13.472884 4.7632856 -2.0362804 7.287042 2.0808494 3.6611056 -8.765372 5.7560487 5.502755 -3.5508199 19.308191 -12.129834 -8.604941 6.80519 13.84169 9.250682 10.734855 5.402921 -17.543085 -4.8433957 6.4253197 -23.144653 18.34452 12.511599 -17.041674 8.7167635 -0.15261994 5.258411 -14.7350025 18.441338 28.613104 4.2745347 5.9758277 -4.1117115 20.209671 15.593772 -11.157253 -0.37310737 6.4341865 6.233762 27.664541 -10.359784 -9.234073 19.176788 -15.078625 2.534504 11.23171 5.727722 -13.230855 4.8127604 0.039251268 8.175014 24.81725 13.469088 23.025347 -6.5661926 -20.950115 1.1539164 -9.814216 -1.0644727 7.334831 -2.471756 35.85519 6.1237946 -10.851819 1.0010498 8.942786 13.489764 9.960541 -4.6149764 -4.7886076 3.3645732 17.18687 16.908234 -5.288509 -1.686439 -14.515093 0.40348122 -14.113739 1.1232878 2.5981853 -4.8727007 6.492839 -9.146982 6.224905 0.26906183 8.354291 8.451936 2.4694452 8.8566675 1.6893811 10.340959 4.443297 2.6474006 2.6322978 1.8241864 3.3576863 -0.005009033 8.391345 16.447908 8.76199 -1.5733808 -3.6895213 -1.1777703 -0.34952086 9.619004 5.605711 -1.9357462 -10.166117 -3.688324 -6.7762256 10.098675 -2.8561065 1.5830603 7.4983764 -8.805347 -2.222719 -2.9965913 0.94624025 14.528691 -7.629749 -13.489107 -11.608137 4.866901 4.636494 5.503624 1.4546555 3.7708004 4.1386795 2.6816733 -0.92579484 -0.99898607 14.518865 1.0188929 -17.669004 -9.122647 -5.542972 -3.8492959 -1.9464449 -2.0067482 14.804178 3.386497 0.021789238 -8.797742 -3.4698818 -2.2144403 6.389937 4.994194 -8.415595 8.8772545 10.006002 9.172574 1.0039835 -19.252987 -8.490595 6.6968093 -9.448766 -7.6793747 5.2273073 0.41164714 3.2731702 -4.868239 10.049792 4.705499 12.181849 -3.1620448 1.9836305 1.4083717 -2.8763056 -0.6451428 20.880787 21.562828 -1.5797029 -9.4360895 8.515308 7.5108128 1.6372476 -3.037371 2.9531054 0.7334578 14.545171 -10.5578985 -10.430167 -4.289655 16.090828 4.680209 4.239337 -8.386433 24.019733 -4.4349627 3.9093943 -19.907257 -3.6541922 -6.7212563 11.179585 5.3986707	Beta-D-Glcp-(1->4)-[L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp is a branched trisaccharide consisting of one D-glucose and two L-glycero-alpha-D-manno-heptopyranose residues (one at the reducing end), linked as shown.
86583453	4.478889 9.216321 1.596414 -8.494167 -1.2582588 -7.624169 -6.6175275 3.8810592 -12.790881 8.968818 15.182856 -10.680388 5.735182 0.039773278 0.93506235 -4.399283 4.0519934 8.7819195 -15.637651 2.2313175 -3.0051458 -3.345837 1.2625661 -15.443448 -6.536039 8.865753 2.5558293 14.694112 -7.6162624 -7.552919 0.7081842 -7.6757364 -4.1637187 6.51342 16.55341 10.926834 -2.633062 15.013704 -1.6835403 9.593576 1.6670917 -14.320857 -2.79431 -2.2300124 -12.579716 3.5905857 -1.5248191 3.3471706 -3.9201944 7.4187794 11.471695 8.402094 9.777954 8.664268 4.8321195 -8.991245 -1.1360714 1.2155421 1.7340648 -5.794428 -0.80906504 -14.997126 -0.23767246 18.4826 5.718431 2.309874 2.0095825 -1.0130639 5.5938764 -11.588508 4.904624 -3.448696 -5.8165956 4.3554454 -2.1137636 4.320478 -3.0517719 11.275757 5.4954114 3.2528918 -7.752573 0.44042566 3.952469 14.5894165 3.3414385 -2.2555852 -0.4168606 0.94242096 16.421452 -11.02019 3.8041081 5.1463056 11.038458 -3.7901764 -1.8687605 -1.2399392 -1.0094829 0.52283114 3.0686538 7.990754 6.814304 4.0093355 -8.072532 -2.414149 -11.240552 8.348383 -1.1025312 3.456889 6.5596266 10.915989 -6.9765873 3.4910808 -14.604537 -5.654037 -0.9879118 1.4135895 -9.1358595 10.489354 10.10786 14.183202 19.2587 3.0064917 0.90556616 0.44196296 11.098029 -24.899778 12.154919 19.18495 -5.911666 12.808702 15.545032 -10.70372 -6.3849382 4.1112647 11.773964 -5.9831567 5.227434 0.7925639 17.554714 3.2827349 -6.23555 1.0335424 3.912319 6.946538 13.921882 -22.333515 -6.455003 14.250101 -11.0321665 -0.5417351 -0.16068171 -2.8675146 -13.232338 4.030229 -4.2313786 3.741205 2.8379765 12.74907 19.956715 -2.8742685 -14.540528 7.4511065 -3.1377728 -8.233074 12.893832 2.3069317 4.930354 14.387649 -4.9939513 8.602216 1.172338 11.599652 -1.1325922 3.9493594 -1.3119297 2.3153863 18.457092 5.332657 -13.664808 -11.72334 1.0158265 2.9348075 -7.284649 0.7478865 11.472804 4.850719 -4.9757667 -2.3123853 7.9178047 11.237443 2.9157395 16.509878 -0.20887303 -3.0191615 3.030144 7.2650127 6.6045074 7.2856245 8.450731 3.2333317 -3.0782268 2.3875973 3.7011096 0.14182846 4.918717 -9.182426 1.200849 -5.2950726 3.710514 -2.40549 -5.1899624 2.5402613 9.9409 -13.507161 4.639338 -4.8442082 -2.1180348 -8.528311 10.316957 -7.199109 -6.420253 13.36773 -8.509653 5.7631264 -24.977964 6.5839972 -11.649443 -1.7795917 -7.8929815 9.78641 5.675373 3.1135526 -3.2566168 -6.9204903 3.399544 -0.22939134 14.612657 -2.860972 -10.69336 -6.1957483 -3.9642122 -2.8594847 3.5453193 -2.8550274 1.3135183 6.7891774 -1.8128072 -1.2703245 -6.727265 16.757706 11.958971 1.4317386 -2.0486925 4.3265214 4.615349 -7.44294 12.715823 -6.582344 -12.079832 -6.6941943 5.24545 -7.2974215 -4.7028537 -6.3228 4.3700747 2.2605517 8.729433 -7.482978 12.5863085 -4.3280473 -7.1974144 -4.0242467 -1.2053854 3.7136142 -1.7196368 18.152603 -3.0751011 0.14445153 11.547386 -7.4720564 -10.216084 6.1255007 -5.2520466 1.7222496 11.872809 10.252489 2.109941 -5.467199 9.824745 11.101657 7.898402 1.9292945 7.809156 -1.7433431 5.456789 -4.308446 5.34932 0.40228903 2.8197353 3.4897563	(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoic acid is an ultra-long-chain fatty acid that is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriacontapentaenoate.
102089122	-16.522923 3.0934298 -19.238083 6.3869524 -22.433033 -19.492687 -4.3282847 -4.3039865 1.58458 8.518107 2.31081 -34.3552 -5.405551 29.021345 -9.5174265 -3.2822926 14.219261 4.156432 -31.442492 9.881084 -20.85666 -8.607946 -13.724052 -14.735191 -14.833902 -1.0218712 1.774659 35.23856 -15.442837 -18.89406 4.942369 -19.259338 -1.453835 24.088364 28.603325 8.194685 -4.2651305 -9.956658 -22.751682 5.456265 8.198823 2.2082229 -7.1235933 -11.304519 -24.84535 -14.388828 11.885354 10.2435665 17.62368 14.221273 15.115145 -7.3080616 11.738791 10.245787 -6.9772797 -2.6035125 1.6908165 -3.0445638 -10.071086 -13.252352 -0.57016236 -11.538644 2.664114 28.94325 -8.245439 -6.682869 24.02746 23.145481 2.4460936 0.85537875 -6.4149528 11.470788 -22.09643 -10.294694 7.5097547 -14.745092 -21.356247 30.8888 21.973442 25.709726 1.13756 -3.2888844 -0.9209492 31.579733 3.234227 -5.7079988 16.842245 -5.0543294 40.07256 -28.278437 -8.570276 -6.834291 8.582929 1.7048947 -17.32634 32.068638 0.4767031 16.209663 -0.91136664 4.0759172 -3.3243923 -12.895642 -23.503891 6.466258 15.241123 2.7485223 0.5642745 -2.4835813 -13.069947 30.740025 -10.176498 -20.739721 -32.63507 -17.576155 22.142134 -4.064887 3.7474382 12.178973 18.630653 21.967205 1.2604101 -0.41218078 -14.404456 6.8546815 17.212582 -30.383797 42.827152 22.578674 -1.2359564 26.233614 28.499958 -17.225012 -30.047224 15.539734 31.446476 -2.0191698 16.4362 17.34096 22.29396 21.166513 -13.9695635 -9.926314 -7.5964804 14.198555 31.441916 -12.190627 -13.058009 23.660393 -17.001612 -8.601206 3.3651462 -14.8998 -57.50503 12.446513 -0.87893146 -17.39249 17.293158 15.124829 21.50576 -18.352047 -15.249526 12.171535 -40.435932 -14.265617 0.97868395 -12.884912 37.393562 26.421276 -16.059307 -18.67412 -2.3949444 31.797659 19.501366 0.80253613 -9.9781 -21.446836 16.415524 40.31148 -20.785637 0.59422773 3.653624 1.6100655 -11.236184 -13.455113 19.51932 -20.610851 -4.443663 27.783117 11.540959 12.113793 17.33719 16.178024 9.91597 -8.254219 4.5170884 11.066807 5.4385834 3.2935896 4.4517894 14.1288395 7.9485292 -16.082945 8.430504 15.035697 4.2932596 12.121318 12.033134 -24.164877 2.0762453 -2.438357 19.685297 -4.8959465 6.1269464 7.0648565 3.9371433 14.84636 8.768358 0.7603778 -12.274299 -2.1239274 11.065054 -32.971184 -10.006279 -3.2492745 -37.850075 -10.526447 -5.072084 -9.829869 -14.661853 2.2273567 11.691354 11.995807 4.050536 -2.4193523 10.324183 -7.7702765 14.160757 -2.3314319 -3.5754154 -9.901582 -8.696585 -12.773144 -3.568033 -1.0310129 4.491583 -2.5713847 1.620258 -0.69218516 -10.996529 -3.0916643 32.980194 21.13372 -4.0079327 7.818251 -14.4186125 5.623802 12.404263 -12.570913 -3.5683053 -0.16936365 -1.8105994 -9.238629 -30.44988 -4.473433 -13.441985 7.1346903 6.656266 4.942925 16.56865 10.512784 9.438495 -33.251087 -13.650526 19.115229 21.244562 -7.2342267 5.2490945 9.652195 -11.892654 -24.801819 -43.74491 4.9074655 -23.427595 19.151081 22.879541 -9.095716 -14.962168 5.2618175 27.335258 9.977314 5.9235535 -8.656134 42.50222 -24.530018 -5.982662 -29.623613 1.1648626 1.8740808 -4.596502 10.324334	Cyclosporin A metabolite M8 is a cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol, and in which residue 9 (N-methylleucine) has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative, a tertiary alcohol and a primary allylic alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M17.
92155	9.350906 4.267656 -1.1189498 -3.6018913 -6.0729585 0.24750571 -5.7039886 -2.0422614 0.5255687 11.696751 12.334526 -9.020893 -2.7438266 14.11282 3.0200934 0.13464223 17.98901 -3.8903568 -7.762403 4.2578974 -4.345138 -12.563449 -11.050702 1.5078768 -11.405803 2.8634007 -0.7402884 19.66645 0.31924355 -7.555801 3.56926 5.325698 -3.8244865 5.703847 13.74595 -2.2718756 -1.4295337 5.2975354 -5.5272446 -0.4605198 -7.415342 4.4336815 18.903023 -3.3163095 -1.6056008 -1.2215691 1.8976219 -2.9819224 -2.7539597 3.877578 6.806697 -8.109187 4.8339214 -0.40499103 2.3633394 12.958589 -0.39670256 11.352902 -1.4043714 -0.26156098 9.96133 -9.230051 -3.943717 17.411573 -4.699159 -3.3265142 2.9198124 3.4569693 5.092582 -5.1573677 -8.745071 0.9124731 -9.313092 -2.8114002 7.0371995 -6.1628194 0.7007773 12.8343315 5.0891976 4.3936114 -5.491423 -1.2477134 -1.9690826 10.763994 3.9610271 -7.400286 4.7193775 -8.042892 14.544091 -3.748051 6.5327845 -1.6754111 -5.818926 4.6391516 -1.9042628 7.3036556 -1.9038116 3.9217482 -6.1527324 -3.535841 2.6591632 -14.601743 -8.218529 2.7859337 6.202793 8.042677 -10.979653 -12.474693 -5.839075 11.866125 -9.794538 7.071243 4.6763873 -0.04849863 7.929525 -8.501726 -0.29281947 -3.5236042 7.15766 11.163121 2.4093883 6.354351 -2.6379726 -3.2192855 11.038665 -14.007402 11.133261 2.3237302 -3.7007523 9.367153 0.9278721 1.2848202 -13.616943 3.2291949 8.756938 5.329234 5.2413197 4.450071 12.56902 8.116063 -8.867004 -0.37561652 1.9648257 7.2188225 -0.912976 -9.172392 -7.7876997 6.452743 -5.4114757 -0.33045977 -10.079904 -1.8431007 -7.2047143 4.807702 9.6021185 -3.8915904 3.8810177 6.3494353 9.835495 -5.4504914 -5.345705 4.0149207 -7.6952367 -5.6809797 -18.28543 0.6929828 9.101995 2.9549286 -5.8312554 -4.7460766 -0.113517374 6.2991357 -0.7856614 1.7664644 -4.7766485 -4.7508674 -3.908352 9.250367 -2.4026918 2.9188983 -4.7677116 6.9612246 -8.139996 -0.12592629 8.331501 -0.30087686 -7.526457 1.3190696 2.5686054 2.6880136 9.729904 7.062832 6.3821287 -9.981084 5.6489115 1.0412235 9.205618 -2.4673285 2.9826467 5.529913 4.786917 4.339791 6.7004457 10.544583 4.0158467 5.556025 7.603051 0.015188683 2.4311001 7.9062214 -0.09748657 -1.8878618 -8.890453 -9.843091 4.6695714 1.7574192 1.2971013 -6.263509 1.5274785 4.9117894 8.655556 -4.398992 -6.6511507 -1.9313111 1.360849 -10.433814 -4.3196645 2.5139985 -0.01582411 10.634455 -4.3143816 -1.4921559 5.7365084 -5.307932 3.71067 5.546287 3.759176 -0.53641075 -2.3690512 -13.54055 -6.682855 1.308622 -6.360639 2.0339415 -10.62907 -2.3760486 -1.9811693 9.675122 -5.0899873 -6.3380084 1.3599489 2.0505557 -2.5736809 1.771016 0.7055898 12.587926 7.217085 -5.6976213 3.6679192 -0.6522182 -11.102031 3.839041 -8.246838 -1.791405 -7.2032337 -5.8230066 2.19943 -2.1159015 7.7365093 -2.949592 -2.1113706 -2.6459937 -4.726608 11.830995 7.9605255 -3.9489334 -4.6522474 1.7307628 -4.22791 -9.578418 -15.398225 -4.6479816 -0.42663714 0.2424385 -2.9315374 -8.507806 -16.166128 -0.8076777 12.706503 5.974331 6.221067 -2.0399969 15.471041 5.916498 -6.9635086 -15.871922 1.3377482 -3.6244476 1.2684058 8.440103	Hop-22(29)-ene is a triterpene consisting of hopane having a C=C double bond at the 22(29)-position. It derives from a hydride of a hopane.
10368235	4.2155066 5.033123 -1.661633 -6.297847 -9.575871 -5.0996017 -5.1225038 -1.3730204 5.3806863 6.9437666 10.166926 -9.060645 -0.5979077 15.647331 3.5564053 -3.3847992 16.319256 -3.7044854 -14.863294 5.341725 0.33629137 -14.812088 -6.8186603 0.2689475 -7.6505175 -1.3645573 -0.50437844 15.8963 -1.8408784 -9.286943 2.4056618 -0.27172995 -2.532989 7.765784 10.863271 1.9317102 -3.8755956 8.294717 -2.830849 0.27326578 -4.3333645 7.0319963 12.668351 -10.097559 -1.8796717 -2.9072871 -0.4901225 0.17442754 -0.32896557 6.4782953 8.801218 -8.744539 3.5712755 4.2686877 2.237395 9.319421 -3.0256486 3.9179308 -3.9952235 -2.1067307 6.4174967 -6.9757304 -4.6139874 14.392437 -6.1788335 -2.3398037 4.5908265 6.7100253 1.764739 -1.6183833 -3.5294204 1.5174193 -11.217188 -2.401966 2.7348514 -5.6263657 -4.3277774 13.840285 6.7612395 11.09958 -3.6645923 -3.377549 -1.5898566 10.442006 2.976422 -5.2241817 1.9463437 -4.7345123 13.813663 -5.279324 1.4700497 0.35109687 -2.444735 2.3552747 -1.7676746 7.403384 3.1015468 5.841726 -6.365575 -2.979902 2.93026 -14.540035 -9.598854 0.8320144 5.364263 5.523433 -2.6717358 -13.730585 -3.7934384 8.710079 -7.147394 5.54277 -1.3238925 -3.982783 10.540449 -5.0839767 1.3718808 -2.667356 4.226712 10.423711 3.8093505 3.0679247 -4.462698 -2.3122008 9.042157 -15.811349 12.255748 2.2118535 -1.361913 9.879461 4.398714 0.65847355 -12.665951 4.3603206 13.630283 6.9670258 4.00354 4.7841825 16.484762 12.831366 -8.221577 -1.8135452 -4.1920395 2.4668262 7.253009 -12.349124 -9.367819 6.89007 -5.6504245 -1.4431463 -3.9495146 -1.3626509 -14.798506 4.4300814 4.7211127 -0.6590829 6.333544 8.334917 9.8258095 -7.0534744 -7.5278735 3.3646724 -5.1410713 -5.455073 -7.2932277 -0.010730378 14.79966 6.6737957 -11.214409 -2.4932127 4.903839 10.366558 1.4023253 2.2728028 -4.166284 -4.4156 2.7902267 10.049025 -2.490198 1.2410583 -2.8310072 2.9905355 -10.717464 -1.5562828 3.294478 -2.8642037 -12.175672 7.6703076 2.0851212 1.9890424 8.917002 6.36905 3.1609228 -5.94182 5.017167 -1.296654 10.923352 -3.1537755 2.049064 3.8854132 -0.633495 -0.041504644 3.3389516 11.777823 1.5895983 3.2044637 8.600411 -0.414383 6.615616 8.026463 0.05211021 1.8000278 -5.4881053 -8.621041 3.6388829 0.82742524 -1.2305636 0.5971275 4.257102 4.2918363 3.9939873 -4.559938 -6.601111 2.382723 -4.274003 -7.9664526 0.9853203 2.3507106 2.553702 3.7420897 3.0305846 5.755662 2.165647 -7.904686 1.2483392 3.1651945 3.3134563 -1.6148539 -5.3462586 -10.290727 -3.699496 2.080267 -7.2396483 2.1002665 -6.16318 -5.777705 -0.21221025 5.9829035 -4.7467294 -5.8253584 1.0684143 1.9630622 -3.8974946 -0.43152678 1.4366759 6.7146015 2.901236 -3.660864 4.145126 -2.1273742 -6.7214384 -3.120812 -6.2430954 0.82023174 -4.285064 -2.7862058 1.904687 1.4072735 2.408243 -4.8208013 1.7695096 -2.6864245 -1.3947543 13.903879 5.8846116 -1.1563376 -1.0324526 5.8419003 0.044738203 -4.919852 -14.533893 -4.0477033 -3.502734 2.236192 1.7702842 -6.5306273 -7.761312 1.9462001 10.664662 3.9177878 7.0256495 -1.3732065 17.63392 2.2969148 -4.504118 -16.308182 2.5673623 -2.2741632 3.5411456 10.43589	Andrastin B is a 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 5beta steroid, an acetate ester, a 17-oxo steroid, a 15-hydroxy steroid, an enol, a 19-hydroxy steroid, a methyl ester, a meroterpenoid and a primary alcohol. It derives from an andrastin C. It is a conjugate acid of an andrastin B(1-).
9887712	-1.6915278 7.428037 0.090043925 -3.0701718 2.7299132 -11.357222 -6.0225563 1.8089064 0.10838854 2.3434308 4.7310915 -8.768662 -2.4444096 9.535221 4.4412723 -1.5008922 3.6420088 -2.0717359 -17.693882 7.075 -6.8918023 -6.8952966 -3.7966094 -8.452813 -3.250371 1.6813321 -0.490913 8.697885 -1.5558417 -4.4912863 0.5902089 -2.2733154 5.377626 6.484001 6.0295463 4.1596932 0.38762802 5.3690877 0.9411427 -0.7946427 -7.628059 2.1331902 1.3080008 -4.5756774 -3.0371873 -3.493003 6.4244776 -1.1279199 -0.8317251 11.386126 7.133507 -0.2611481 7.582153 2.5425305 5.168036 -0.6497414 -5.532538 -1.8502935 -5.7211056 -1.2879146 -0.50729394 -2.9520147 -0.9762777 4.973259 -1.1347704 0.9984486 1.0606463 1.7889872 -1.2157605 -0.3676637 0.46729183 4.088087 -2.8994765 2.514544 -0.78612584 -2.8309867 -8.10411 10.382195 5.280323 5.1553845 0.35379124 -5.6993546 -0.45772177 -0.72477925 0.015529476 -0.89072025 5.1780224 -0.20980228 10.573598 -3.3650975 -0.7495106 -5.307228 0.09254022 0.8401082 1.5525969 0.20160525 3.2724805 2.5809326 -4.721445 -1.0320969 2.0192902 -2.9656909 -11.046885 -2.2573898 7.3380976 3.5367186 1.8967643 -2.2025385 2.65847 3.3801787 -4.9872694 -1.7716898 -2.3723168 -4.045673 9.961852 -6.845871 2.081898 2.4602747 4.0597696 6.930721 5.9365206 -1.0430334 -9.771499 -2.2777526 8.173468 -12.598998 8.95583 8.11415 -3.7617168 4.6751018 4.814991 1.5113702 -10.007349 8.439525 13.684905 5.310106 0.7016092 -4.036512 7.5637274 8.225233 -4.5256124 0.38831058 2.082832 3.6677566 15.652092 -9.624924 -4.3240657 7.4642034 -11.458478 3.426488 11.085262 -1.9887034 -13.046592 2.127449 -1.5467931 2.6283355 11.533413 4.1510177 7.422462 -7.9100847 -8.148122 -0.29057267 -6.5219364 -3.7827573 7.538375 -3.4071329 19.224958 6.483894 -6.7121115 -2.7365518 1.8805562 4.4031315 8.974452 -2.9816408 1.8483492 -2.9243436 7.6758766 2.6099756 -5.786262 0.34546942 1.4994147 1.2044023 -8.687509 -2.9040434 4.7143736 -1.2829092 -2.6233714 -1.8534055 -0.5748815 -0.6805701 7.955843 0.59169036 -0.3430574 1.1113167 -4.1328797 1.1395957 2.001624 -0.44176054 -0.83974034 -0.34931022 1.9858478 -8.592075 3.528166 6.1931415 3.1010814 0.39170438 -3.0551753 -1.7213253 5.242948 4.8214383 -2.7737641 5.1965833 0.35423106 -1.8035362 1.6494036 4.741678 -3.4288023 3.1337476 1.8215444 -5.5905156 2.6732051 -9.57398 -6.7686734 1.7485379 -7.884756 -3.6542206 1.9496334 -3.538501 2.8477416 -2.266227 3.7020352 8.124151 3.276412 -0.930659 -4.091336 0.84939724 4.0478673 0.43908295 -3.846501 -1.1702036 -1.2812635 -6.5478973 -2.0151942 0.732087 2.4747722 -0.64647543 4.2220573 -2.0724592 -4.519359 1.6477947 2.654985 6.6069846 1.2061449 0.2190022 -1.393829 2.0459862 3.3046227 -9.424558 -3.0890243 -4.7124834 -3.4870167 -4.046712 -3.285456 3.1697955 -5.382528 -2.5140035 1.0218529 1.8662825 3.9100103 3.9153275 2.32971 -2.5097795 1.0897418 6.0730844 15.830359 2.07346 2.5601168 2.2390106 3.729354 2.5628781 -6.767234 -9.152075 -5.0411625 5.814029 7.476059 -4.7046022 1.9413075 -3.9212196 9.580074 1.0757767 2.2489095 1.0599701 12.369905 -3.1574607 5.3451676 -7.7911587 1.4338233 0.22177525 2.4089444 5.8663793	Dapagliflozin is a C-glycosyl comprising beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-(4-ethoxybenzyl)phenyl group. Used (in the formo f its propanediol monohydrate) to improve glycemic control, along with diet and exercise, in adults with type 2 diabetes. It has a role as a hypoglycemic agent and a sodium-glucose transport protein subtype 2 inhibitor. It is a C-glycosyl compound, an organochlorine compound and an aromatic ether.
53239768	7.3275814 7.880688 1.5113328 -4.3326216 -7.5335546 -11.599779 -4.4388294 -2.136416 9.5696535 11.757759 12.136202 -10.931717 -7.971287 18.625769 6.3226414 -1.591704 19.758152 -6.3727803 -18.812166 10.04308 -6.9593973 -22.451708 -15.096487 0.22562996 -14.100133 5.0724926 -0.57436705 20.248508 -0.3170302 -11.498535 2.9693904 1.5901091 -1.8950444 11.1614685 20.862125 0.04102893 -3.8629336 10.321296 -6.902406 0.707652 -12.681273 6.7307377 20.177078 -5.1570635 -4.4722958 -1.0934029 0.89807594 1.2874874 -4.3946705 11.996244 11.581569 -10.529086 10.117395 1.4375452 8.061841 14.448442 -1.8804839 14.333163 -3.490431 -1.0651162 12.56565 -11.538195 -5.48207 19.469976 -8.972174 -5.5005603 5.097087 7.1630316 1.310122 -8.162983 -8.287147 2.5639298 -14.674077 -2.246265 6.888106 -8.512378 -5.8087735 18.86119 5.066536 8.363441 -7.042339 -6.189863 -3.554529 11.655722 5.3003016 -6.8225694 6.2130346 -5.1961036 16.270445 -5.5342884 5.806313 -1.9399115 -7.5314755 4.391713 -2.6568491 6.397111 2.9237418 7.9405746 -9.082344 -5.7970805 4.458346 -16.489943 -12.259152 2.5736382 10.25649 9.916729 -9.376373 -14.459461 -4.1391554 13.210722 -15.058928 10.356771 5.854486 -2.779863 15.990442 -10.098647 -1.2378768 -3.085838 11.7139635 14.7703285 9.076866 6.2374396 -9.353145 -5.0475307 15.593907 -23.27645 17.66568 6.2445073 -8.285107 13.398259 1.1547127 2.10617 -16.429346 7.0896826 20.983614 10.007733 7.709992 2.889203 20.018618 16.429298 -11.752189 0.026703328 3.230193 7.660699 10.722545 -13.10835 -13.438192 11.60082 -8.869968 -0.77053756 -3.7854264 -1.6483347 -12.607966 3.5541646 7.4376407 0.7479255 12.58051 8.776455 16.914062 -8.28763 -11.93374 4.651893 -10.53346 -4.730913 -13.757649 -0.38074848 23.224674 5.554933 -12.961106 -5.4424114 7.1543527 12.595847 2.0866218 0.23277019 -4.6516128 -3.9679775 1.3646297 12.859799 -3.2416196 2.8153508 -10.648418 7.3557863 -15.151878 -1.3130904 7.318008 -1.8500142 -8.742575 1.2723638 3.325458 1.16086 13.854812 9.629402 6.5961823 -5.46398 5.8756557 3.0291514 11.698312 -1.9163729 2.1874611 4.126293 3.8423498 2.2570364 9.696778 18.418411 5.8808055 6.4528875 9.122479 -0.1268669 4.87916 11.705044 1.2781663 -1.7377592 -12.953224 -11.2143135 3.6931071 3.6691844 -0.5631489 -3.5174735 2.9801412 3.0641289 6.9349403 -8.972648 -7.5769577 2.693541 -0.88802576 -18.243227 -5.8472686 4.3977575 4.626139 9.772704 -1.751526 3.3569357 6.15919 -5.8708787 2.3154109 4.6022296 9.646301 -1.3426447 -7.8626094 -16.571186 -7.7080054 -0.1224466 -9.402937 2.3770614 -5.275429 -2.8125494 -0.33616462 7.706668 -6.239775 -9.064607 3.3024197 3.4577754 -7.792891 2.2545085 3.407913 15.425282 7.5479193 -11.847501 2.6436768 1.2523504 -14.228473 0.08944687 -7.0320377 1.0386012 -4.759494 -8.890761 6.9163957 0.74061507 10.854161 -5.869766 2.225031 -0.7191804 -3.3074207 17.581451 14.269425 4.7540326 -2.575799 1.202533 -1.9161079 -6.3850145 -14.535547 -6.519342 -0.47175103 0.06447044 3.4673772 -10.852934 -17.645607 -0.2949785 18.186018 7.520212 11.066683 -4.2565527 25.31472 6.046844 -6.0621295 -23.20171 0.6929046 -7.0941267 7.526876 10.287172	Soyasapogenol E 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol E 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol E 3-O-beta-glucuronide.
25079986	-1.8807305 12.768729 9.00455 -0.82938504 0.6217571 -31.357431 1.7898744 -2.038022 19.836695 5.9520884 -0.9241351 -8.641899 -14.423418 12.619911 7.481656 -3.2266006 9.847477 -11.699713 -38.229942 17.39686 -7.3657217 -23.762495 -17.193161 -7.5552163 -15.720925 4.842651 3.1140563 9.53262 2.7656934 -9.429894 2.7680037 -2.4575686 5.1845512 13.757187 27.417372 -0.5376832 -7.3102612 15.653967 2.899421 -1.1673543 -18.595987 5.0211735 -0.9822457 1.0889058 -4.653722 0.55208904 -1.6087029 10.38397 -1.6644778 31.193722 10.471786 -4.8900547 13.852462 0.06642946 21.261143 2.5785716 -6.8604245 14.179361 -4.7163105 -2.865063 6.5177956 -12.254024 0.5774928 10.594045 -7.563681 -2.134231 4.619499 6.04924 -1.7942407 -13.437578 0.29403535 7.5600677 -12.746372 7.389746 2.5894125 -8.475741 -22.282969 19.656315 -4.0026793 3.7006733 -10.709555 -11.233114 -7.4164424 3.472192 5.903692 -2.4009037 15.76512 4.2371902 12.003474 -6.205336 0.33178896 -1.6839333 -0.46275854 2.62354 -0.90738165 -6.2594247 13.6124115 6.5345807 -0.9143179 -5.1423945 14.03237 -0.8512052 -21.116076 -0.44832996 14.500482 8.106245 1.4650553 3.2667768 2.9402328 6.6354966 -9.896002 9.502625 8.946075 -5.1504846 24.558615 -14.832843 -7.6329136 5.638063 16.232174 11.975831 15.198417 4.4226246 -20.32164 -5.325434 8.056349 -30.84631 21.636633 12.3876915 -18.380001 13.590145 -1.4562014 6.5508566 -16.971884 22.322422 35.098106 7.492314 10.117764 -3.939723 23.322012 20.444344 -12.946901 2.0121207 6.9424806 4.548901 34.06609 -11.624607 -14.159035 24.094439 -19.182285 4.335066 14.918558 6.7517414 -15.637732 5.6434617 -0.63923234 11.719198 27.463203 15.855408 29.479458 -7.4829063 -26.047344 1.7465098 -11.504039 -3.0519943 7.96452 -3.435295 45.46079 10.347584 -14.32304 0.94118655 12.721561 17.01254 12.265313 -5.816854 -5.369847 2.678699 19.660362 16.832527 -4.6189575 -0.7588102 -17.291119 2.577749 -16.478985 0.40600896 3.139273 -5.114997 6.6678367 -12.510278 4.034952 -2.6514404 11.27278 9.171592 2.526431 9.721781 1.924896 12.547109 4.0493364 1.7398572 3.4658816 2.9590075 1.6827431 -0.5707019 8.6306 19.943007 8.810885 -2.931572 -3.7397046 0.4968397 -0.1934987 13.224513 3.6022215 -3.3691678 -13.403097 -8.14705 -8.279239 11.637459 -4.052483 2.4346998 9.747838 -9.971675 -3.1009395 -4.4138126 -0.2247793 15.377746 -5.7978544 -15.884683 -15.461801 3.3729901 8.715694 5.567435 2.5637069 3.0436375 5.380924 4.368956 -5.1669474 0.1390619 18.30446 0.6419544 -21.726173 -9.968084 -6.08035 -4.636179 -4.1397705 -1.6537546 13.937146 3.4300227 0.37380868 -10.516541 -3.091077 -3.1046133 4.5238314 5.1695952 -10.497569 8.428387 12.546489 14.344401 -0.9104885 -22.872953 -11.366976 5.7317076 -12.621485 -8.462718 5.681929 0.39465526 3.7968116 -7.7911158 12.007635 5.1656823 12.217725 -3.0702448 1.2773138 2.3498406 -0.16211587 1.6706014 24.451183 25.156012 -0.89294106 -9.384025 9.746272 9.6573515 2.3666413 -6.3078823 0.29682523 -1.1880634 14.69889 -12.969607 -10.1450615 -7.31562 18.656982 6.849682 6.0703425 -8.4838085 29.54137 -1.0068944 6.900914 -21.942135 -2.1989727 -6.3332233 13.9466305 7.7035656	1(F)-alpha-D-galactosylraffinose is a tetrasaccharide consisting of raffinose, to the furanose O-1 position of which is linked an alpha-D-galactosyl group. It derives from a raffinose.
70789069	4.4158154 8.779473 4.8550463 -17.732864 4.894294 -11.709055 -6.0603623 13.439583 -13.000422 6.4658813 12.135824 -20.447586 0.7784345 -7.9939976 -4.8770237 -8.598859 -6.0689535 11.260203 -20.410522 -1.6972382 -14.476114 -9.548198 0.09525201 -30.248508 -4.4929695 19.360382 2.1130507 16.25605 -12.764152 -12.55437 3.9892652 -12.064354 -2.083712 13.207829 14.229926 13.541049 -13.39411 31.872808 -6.813619 17.114098 -6.45117 -22.045303 -1.5630789 -4.20643 -21.727274 -0.96445966 -7.0720716 9.126459 -1.9090494 16.77609 15.472467 8.887564 12.890979 12.168359 11.375704 -16.194921 5.797393 -1.3601596 1.6058156 -6.882614 -4.6503835 -25.124115 5.363405 27.925373 14.242568 0.9339889 -1.6265182 -2.9089823 4.2990503 -3.7651944 -1.8730886 -4.342173 -9.479739 13.773224 -5.9109316 0.76841533 -1.2420056 11.811648 2.0709271 2.9490654 -16.998903 -5.297491 1.4956273 15.808544 6.087084 -2.371959 9.8141 7.6969748 27.821545 -11.609896 6.129516 13.823037 11.337458 -2.6079004 3.9618175 -0.8660513 2.0986974 0.7689536 10.600824 18.801828 12.678941 11.905742 -11.45864 -2.2151828 -18.02502 10.133263 2.6500316 7.551059 7.9693136 19.745453 -11.033007 12.544037 -17.136423 -3.827917 4.686313 -4.431053 -3.9546602 9.461692 13.799069 22.140406 25.03854 10.7545805 -18.761587 -1.0038095 8.189185 -30.208523 14.983638 24.517286 2.9551635 12.435358 25.608484 -14.024735 -8.678665 10.281528 15.263747 -7.1602354 9.75393 5.874641 30.703182 -4.0401793 -16.252903 2.518556 2.5863647 11.968588 25.487492 -33.346813 -11.6185465 24.22351 -17.924465 3.453896 8.07061 -0.45506597 -14.772386 7.6923513 -12.373686 8.356442 13.896575 23.188005 32.379913 -1.0124302 -20.987053 3.7468154 -13.924995 -17.245964 17.274553 4.4352336 14.350194 19.105991 -9.177604 17.207355 8.34426 20.530918 -3.2581298 0.27345258 -6.9051423 -1.7037907 31.660273 13.963657 -30.284794 -32.444084 1.9677204 2.7246308 -11.053529 5.004341 16.694077 10.451207 -3.180372 0.9673609 13.584601 21.75362 5.838861 27.73542 -8.311012 -1.7049828 -1.3442664 3.6754313 0.62065685 16.42648 12.00005 2.700938 -14.765578 -1.9648218 8.401657 7.930698 4.936811 -18.928875 0.89549536 1.4178774 0.03177564 0.96414113 -7.434655 -2.8944426 11.892328 -19.288069 -0.6171199 -0.32130826 -17.872677 -2.881125 19.222225 -9.399791 -7.8486247 12.607924 -10.314619 10.5938 -40.133244 4.4977045 -11.481131 0.9960409 -16.58315 19.123089 -1.6945057 3.6619172 -14.073644 -8.946292 2.394835 -0.4512291 24.030035 2.8016806 -9.960387 3.802915 -1.8955154 -8.668929 8.436128 -6.0169725 10.297408 9.176412 5.548181 -7.450508 -9.431987 17.393257 13.7772045 -1.9068066 -2.3578413 6.749657 2.839111 -7.995955 13.041629 -17.071718 -15.907122 -8.630539 3.7099564 -13.152289 -1.073197 -9.4255705 12.594609 -0.59888494 1.7228084 -14.926916 18.711351 -8.04248 -11.32942 -9.639999 0.62802505 4.65055 3.1017096 25.118143 -10.597179 -10.521715 16.376783 -9.223157 -11.615227 -2.7568133 -5.8337235 -5.0431395 21.76318 8.699369 2.4068148 0.515938 15.590692 13.119326 19.060265 5.119432 14.71826 -1.9008424 6.914135 -18.519386 12.049218 -0.943545 10.887187 12.266292	N-octacosanoyl-4-hydroxyicosasphinganine is a C20 phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 phytoceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
14035697	1.8273773 8.866462 0.87960184 1.4128065 1.5459037 -12.469906 2.8856156 3.9695818 6.2934523 3.552493 2.8918152 -3.9742005 -3.449917 5.516451 1.7667664 -1.1739722 3.1569839 -1.7976835 -14.011315 8.564064 -5.473909 -8.614103 -8.950036 -2.3351119 -7.355052 1.4201108 0.098863676 4.401557 -0.63870406 -2.650922 -0.27118373 1.4574031 2.361742 4.5396366 9.533073 1.034562 0.064253554 5.9355154 -0.20603058 -2.0543983 -6.5513964 3.823727 -2.8511648 -2.2331536 -5.531356 1.0273864 2.1847382 0.51803017 -1.0321497 5.5798273 6.530094 -1.657397 4.998435 2.5830355 8.982126 -1.3769561 -2.1505687 2.330824 -5.1817837 -3.945154 3.2000585 -4.8433075 3.4504828 7.9476295 -2.3135254 1.1390275 1.0481483 1.4926579 2.4254687 -1.5941842 0.5105827 3.729679 -7.814677 4.3963585 1.9698253 -0.4252968 -9.026235 5.9540095 -0.39143175 1.6226585 -2.1197488 -4.057574 -2.2076092 -0.122324236 -0.97544146 -0.565951 7.6146045 1.9482611 5.5089107 -2.4681382 -1.7820312 -0.858979 1.8202499 0.17213565 -2.5784612 -1.1036161 8.722676 -1.3752062 3.1853318 -1.378324 6.542313 2.8959763 -8.308363 -1.6876673 2.0013337 -0.7758371 1.3692131 0.46395087 3.6131556 4.587362 -5.5598354 0.26434505 0.41788945 0.014703065 7.243834 -3.3697193 -2.255827 -0.35517368 5.398968 3.4884856 5.9572563 1.6402965 -12.07269 -0.28501612 2.9926143 -8.244303 9.162771 5.8468432 -4.5288634 6.044183 2.1134577 3.2598026 -6.944952 8.617657 13.12507 0.92581934 7.477581 -0.8301692 8.889 7.122264 -1.2331494 0.34068176 0.48716155 3.4354742 12.133645 -5.596308 -3.4053655 10.644954 -7.9389887 2.620243 7.818245 1.8125736 -9.081834 -0.13081999 -1.3399574 5.3169637 10.740748 7.709928 10.388819 -3.4923952 -7.331859 1.3779427 -8.90037 -0.15429586 2.5802395 -3.5627842 15.5394535 2.5652769 -6.72546 -1.4252206 5.739975 7.31207 6.1064787 -2.3471649 -2.071678 -0.48638514 9.594997 4.6742535 2.4785593 1.432982 -4.757305 0.67347527 -4.9453115 -0.9754016 3.7907503 -0.45557663 3.7686334 -4.6762805 1.040886 -2.4085515 3.9066386 4.910735 3.4764214 0.22162028 -0.3308699 5.295126 2.7549539 -0.4831608 -3.6332424 -0.29956168 -3.7276053 -2.7508602 6.0823665 6.122258 4.8720407 2.152094 -0.9511077 0.80615556 2.562389 7.3007183 2.493559 -0.5106329 -4.050853 -0.7297069 -2.270253 3.3571043 -1.6958219 3.06109 6.635969 -2.4823341 -4.7108436 -3.044959 -0.33991128 5.7359495 -2.111262 -6.8918705 -4.9188795 1.2427512 1.1661196 -0.1090023 0.51813567 3.4492133 -0.31314301 2.4435542 -3.086405 -0.9315963 6.8721604 -2.4525535 -5.540591 -3.3497362 -1.1633703 0.09851426 -0.76196575 -0.86680955 6.5778136 -0.46639937 -1.8741863 -4.1170983 1.1034266 -1.9757334 1.9594606 1.3476944 -2.003728 2.0757554 2.2655754 5.0094194 -1.4540286 -9.298592 -3.2822948 2.7253304 -3.979506 -2.6517274 0.84164655 -0.36077726 3.0775843 -3.025704 4.4985585 -0.4217769 2.1323626 -2.233232 0.5421426 3.1483424 3.0144668 -6.0481195 8.620057 8.125091 -1.7092824 -8.514171 1.7886838 2.8580322 4.176775 -4.3603015 -3.067459 -0.28286222 3.5498257 -7.321006 0.19179446 -3.2661948 4.2141066 -0.6246266 1.537642 -5.88317 6.498032 -1.7654874 1.4514617 -5.509345 -3.8470669 1.1611519 4.5277615 4.052135	D-ribofuranose-2,5-bisphosphate is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 2- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribofuranose-2,5-bisphosphate(4-).
86289296	-4.956451 22.188162 9.199257 -3.1260145 1.8559036 -45.3537 3.5487618 0.93010485 24.508263 8.617088 0.3413842 -12.223537 -22.374043 15.778537 8.434101 -4.6941733 10.944684 -16.483213 -56.21351 26.916847 -15.866384 -32.634438 -26.050976 -12.927938 -21.092093 7.424619 4.7212367 16.017492 2.7127368 -13.455457 6.2429523 -5.8704596 5.2635617 20.244556 39.465034 0.91706127 -11.029218 24.878702 2.2340264 -0.505025 -25.058336 6.847536 -6.4868684 -0.8303484 -10.77139 -0.50910616 -2.1042356 16.366856 -4.1006126 45.488224 17.152538 -6.5875015 21.33039 3.1042826 31.884954 -0.6459721 -5.5953555 20.936106 -10.03899 -8.219691 7.826854 -17.887907 6.797016 17.272257 -12.885864 -0.8038764 11.960747 8.648535 -0.45523047 -14.34353 0.9820423 13.039818 -22.368042 10.144193 -0.6467892 -11.972185 -36.277245 26.986551 -1.000138 7.4775553 -21.81874 -16.162462 -10.336223 6.5925174 11.993114 -5.7946043 22.360235 8.779959 22.756603 -7.705253 -3.1473277 -3.3398364 -1.6038661 5.592605 -5.028969 -8.293617 18.31421 4.9082475 2.3470008 -5.39338 23.541666 0.8111578 -29.672028 -3.4735174 18.773708 7.2665505 -1.7204906 6.293087 4.7167826 12.399103 -17.479038 10.318278 6.0315704 -4.1820993 33.71198 -19.852104 -12.175985 10.5536785 23.202318 17.07848 21.14261 9.158199 -31.77886 -7.1382284 12.70028 -43.816517 36.57503 21.558844 -27.069977 18.402367 2.4873118 8.057419 -27.21202 36.55086 49.11954 8.311345 11.757624 -6.0588894 37.5854 28.942007 -18.433657 -0.5953784 8.902454 11.910653 49.727272 -20.430492 -16.651793 39.014828 -29.34896 5.473018 21.19724 11.07884 -22.54376 8.1342535 -1.2544134 15.554857 43.73273 25.909912 43.18026 -10.8946495 -39.050053 1.2284771 -22.108383 -2.2694185 13.955561 -6.93959 63.010235 14.512702 -22.993628 1.3336054 18.059212 25.020714 18.660513 -7.580578 -7.9280334 0.97502303 33.363815 28.869905 -8.757124 -6.2407794 -23.495039 2.7201679 -22.527884 0.29407233 5.9650173 -6.03815 10.086133 -16.420023 10.201213 -0.75891054 16.152729 15.597343 5.3626547 13.212784 0.9395969 17.397959 6.280103 3.739948 3.6707351 3.6047487 0.098026395 -3.0337617 15.176129 30.618809 15.048679 -1.9955802 -6.249856 0.37799898 -0.58930135 18.690714 5.895231 -5.460363 -17.287348 -8.315782 -11.886167 18.380533 -6.1429625 2.8507676 14.431818 -12.717882 -5.369614 -4.2426167 -0.76606566 23.94574 -14.074967 -23.165474 -21.76169 7.9113626 8.215891 10.587596 1.2466562 8.175865 4.1426473 3.5280871 -3.3538933 1.3401517 26.947063 -0.65854037 -30.634022 -14.159978 -6.4296 -3.4285276 -1.1369317 -5.641988 23.838007 4.2451477 1.2340813 -15.739531 -5.3900633 -3.8053873 10.009849 7.626652 -12.393259 13.113686 15.012139 16.72087 0.44987634 -35.513134 -13.649726 10.064646 -14.692884 -14.345921 7.622943 -2.5537796 9.271326 -9.826151 16.77802 9.977346 21.289772 -6.703191 1.6196673 3.343095 1.2824197 -2.6716635 37.13452 35.389977 -3.8458865 -19.39398 14.4174595 14.1426325 3.7313044 -8.495547 2.5509846 -0.11854919 24.83811 -20.357294 -13.766947 -8.137101 26.334074 5.9708276 10.7490225 -14.6362 39.377686 -7.32213 9.437007 -34.40733 -8.041116 -7.9710317 18.972263 10.467437	Alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-6-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino pentasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino pentasaccharide and an oligosaccharide phosphate.
129320325	0.95292056 3.4058647 2.774266 -6.877304 -2.1947398 -8.4318075 0.5109888 4.7286444 -3.094555 3.0856297 3.3258226 -3.5895739 1.287322 -6.230344 -2.425585 -6.0120225 -0.025317773 0.28363228 -4.352377 3.9383013 -7.2250695 -7.26855 -4.9044595 -7.9499645 -2.5350983 4.580564 6.575743 3.4682062 -3.367122 -7.441761 -3.506244 -6.1514 1.121121 5.867771 2.1895978 3.8670921 0.38666418 6.89436 0.5400125 11.748889 -3.8748863 -1.4165372 -0.07902296 0.45928678 -7.540305 1.6385922 -0.4377699 2.007089 -4.616263 3.2211814 6.8310437 2.3397117 2.473072 5.6623716 6.00863 -0.25527024 3.7888098 -0.01277709 -0.6004599 -0.98063856 1.5807838 -2.092569 3.9566388 1.6528125 -4.076158 2.99098 3.979064 0.9197032 2.6510184 -0.014697835 2.6965318 5.6604815 -7.6832376 -0.7225111 -4.5002246 -2.1311197 -4.9400663 -3.3448553 -0.29486927 3.1557283 -5.8504243 -7.59386 -3.628647 3.4269009 4.6005416 -2.748775 -1.2677826 6.0672655 0.8440516 1.4345745 -0.80109024 3.4172316 -0.9365813 6.0516815 -1.9280422 0.9544193 3.0707495 -2.5790257 -3.1035068 0.37286517 3.5758362 1.5241518 -3.9520097 -4.012098 -2.8904724 -3.2155068 -2.28355 -2.046353 0.6536409 6.231656 -3.1519275 -2.0871456 -5.8998623 2.0498877 1.9146988 -1.0142581 3.157997 2.347033 1.1288953 4.170379 4.5848994 -2.888336 -3.3123074 -1.8015679 1.5011163 -5.5206637 7.4607415 7.172126 0.7281 3.6608796 7.415403 -0.29981178 -5.568154 5.2909575 5.116267 -0.7576256 -0.7164005 -1.8009998 12.479058 0.3658376 -0.5508109 -2.1062388 1.8543671 7.452287 7.952506 -9.375181 -0.60580075 5.109048 -3.3357532 1.1581765 1.2994893 0.65833366 -4.534794 -0.2182861 -0.28464302 0.06286448 8.265249 3.4458046 6.768416 -2.0207255 -10.723807 1.2708075 -2.9328566 -5.5189295 2.6705315 -8.008776 7.0060287 3.678128 -6.226033 1.6886152 -1.2705551 2.9388254 2.3289635 1.1022004 0.28846505 -2.2960517 9.132206 8.283445 -4.7434916 -9.192158 7.059375 -1.8534133 -3.7168915 4.203703 4.1449766 0.99569273 -4.1669455 2.193868 1.9835035 4.6060934 7.491289 7.3494434 1.4202983 -2.2955606 -5.7900233 1.5622267 4.485209 4.001092 1.1820945 -2.231658 -7.418239 -3.017662 3.6189888 6.766843 -2.5391095 -3.5438209 4.4482746 4.000021 3.6662288 4.956399 0.68840474 0.33731946 1.039434 -1.637142 5.336428 0.85303074 -8.431306 -3.1706808 3.9710603 1.2951181 1.6830797 5.8002543 -5.311048 3.8213325 -8.871285 0.28241926 -0.6832222 4.014538 -6.015052 2.4668117 -0.65319055 1.392739 -8.119338 -3.9801154 3.3335128 1.6083361 5.548879 -1.7543178 -1.3750954 1.1806885 5.949294 0.49323985 -2.0839498 -2.1095865 2.9651856 -4.955006 -0.3934934 0.63299346 -4.0125184 2.2532156 8.348684 3.7096505 -0.97880715 3.2925277 -3.268629 0.49057186 7.003486 -4.137888 1.8621473 -3.1450412 1.917679 -7.7599597 0.06998492 -1.8006245 0.3393575 1.4594593 2.3050456 3.0466998 6.1222887 -5.0990753 -3.2927258 2.7909293 7.406541 6.0280323 4.956963 -1.0854096 -0.43260983 -1.1991135 -4.674842 -0.87144744 -4.047523 1.9893563 -1.2954392 -1.9127573 5.619557 -0.71420485 1.1752013 0.5549604 3.1354911 -2.1781917 12.426236 -1.5169809 4.5877 -2.0198236 -1.7010498 -6.4203153 0.6084559 0.6521189 7.740637 3.5876029	N-(4-oxoglutaryl)-L-cysteinylglycine(2-) is a peptide anion obtained by deprotonation of the carboxy groups of N-(4-oxoglutaryl)-L-cysteinylglycine; major species at pH 7.3. It is a peptide anion and a dicarboxylic acid dianion. It is a conjugate base of a N-(4-oxoglutaryl)-L-cysteinylglycine.
3182	-2.8031087 5.0109043 -1.9335257 -2.736857 -1.673757 -5.0471096 -4.8237476 4.7838426 2.1965108 0.29415086 4.404416 -9.604249 -2.9068418 10.26305 -0.23504408 -2.3832767 3.0616148 1.5061629 -9.913921 4.1532693 -5.971143 -0.37837127 -4.658489 -2.9505002 -2.4678297 -2.2095833 -0.2227662 4.1998878 -1.3869832 -5.7861533 2.2559757 -2.0835164 0.8769109 3.6756518 4.289365 2.2642395 2.9156523 1.289401 -1.3511306 -0.8443282 -0.88465995 0.2981428 -1.1726124 -2.3110495 -5.733914 1.8158315 3.5530686 -0.06186484 2.5069232 0.8933738 5.095108 -0.644827 1.660039 2.931634 -1.9048374 -2.6159382 0.9207756 -3.7589033 -4.8682723 -4.875613 0.20717308 -2.7692108 2.366928 2.8864853 -2.3401546 -0.5762748 1.4981203 2.505971 -0.8282846 3.1533983 0.07183886 -0.5718135 -2.5739746 -0.24901427 -2.8977644 -0.92522204 -2.2297022 4.8849325 5.384487 5.0732026 -1.6263506 -3.2934518 1.0058167 5.2315073 -0.524019 -0.6603764 4.557602 2.4016492 7.711437 -6.4061613 -2.462909 -2.5362284 2.145604 -1.5499824 -2.0232215 4.815262 -0.08763509 0.56424963 -1.375997 1.6586403 -0.75541645 -1.1711742 -5.40234 0.6574162 1.3426514 -0.7460556 2.6655867 1.8923671 -3.0423646 4.988497 -2.3764007 -2.0065536 -3.0428903 -3.7391586 6.702165 -2.2849395 -0.35378233 2.703311 5.2900343 4.3960214 3.347249 -1.1833541 -7.215536 1.4374477 2.5253553 -2.831371 8.359318 5.650548 -0.27291006 4.1212945 4.4892592 0.68208885 -7.296954 3.7154272 9.898397 0.2148023 2.7470262 0.48398733 6.591661 5.777694 -0.91706556 -1.42909 1.6415385 4.258004 8.769082 -3.3129256 -3.4346893 7.562833 -4.410449 -0.9555594 6.056542 -1.9479002 -11.049587 1.2132705 -3.0916536 -1.9835023 4.818064 5.0093274 4.629881 -3.2804523 -2.178175 -0.47607955 -9.39845 -3.1444063 2.4309175 -7.355944 11.252913 2.541711 -2.6864371 -0.5367048 0.7820322 0.53700656 7.5493984 -2.0088854 1.4229218 -1.5605531 3.5316987 2.3370154 -1.7375596 0.55957687 2.913896 -1.6821349 -1.5477047 -1.3962138 5.328324 -3.5368037 -1.8512607 4.8599916 0.20160869 0.36301124 7.761688 1.2017357 -0.64383125 -1.4606669 -1.1083443 0.8916395 -2.014458 -2.790367 -0.70650786 1.2615947 4.451603 -3.3745418 0.25999373 1.3415358 1.4844462 3.1249413 2.765642 -5.724108 4.9048076 1.8498648 2.859783 2.9742446 2.1218896 7.449177 0.022067726 3.5772095 1.189869 3.5876353 -2.802994 -2.030015 0.7825574 -9.40099 -3.0440059 -1.3612806 -6.5473742 -1.1302409 1.1508925 -3.287061 -0.69243073 -2.9742398 -0.10504952 4.231271 -0.67578435 -1.1352048 0.92537415 -1.4014581 2.3775084 1.0861017 -0.28072658 -0.51088905 -0.02363579 -7.639042 -4.7997904 -1.6276336 4.661833 0.7353876 2.00477 0.7597807 -3.9332414 0.04443142 6.7445264 4.421203 4.8912725 0.25173908 -3.707919 -0.56168854 2.230208 -4.617591 -0.81635666 -3.1867876 0.9978448 -3.5275052 -2.9459844 2.3521025 -2.1248126 0.5404267 -0.20445094 1.3089746 1.361376 1.0544189 4.241311 -2.0589356 -0.53607655 3.6480834 8.54907 1.3652663 1.9647522 -1.2063928 -2.5963135 -2.3284144 -3.6270428 -0.10063505 -2.9807196 2.3937466 4.027191 -1.2819746 -1.2453364 -0.47101486 1.0631793 -0.25606054 1.960535 -0.5022156 7.904029 -6.523299 0.68534803 -5.7720594 -1.540976 2.6956122 1.4049298 1.1343173	Dyphylline is an oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs. It has a role as a bronchodilator agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and a muscle relaxant. It is an oxopurine and a member of propane-1,2-diols.
16061181	3.129765 7.34294 3.0574462 -5.461551 0.7800153 -5.362004 -4.6472125 3.3362794 -6.961768 7.767227 9.897743 -7.1842656 2.3730776 -0.29453734 1.6757053 -5.438938 3.729046 4.0205564 -12.775766 2.9303648 -3.1637895 -5.1652613 -2.7393858 -10.894811 -5.022214 7.67919 3.1934547 10.826334 -4.6429625 -7.899624 0.34472972 -5.9099874 -2.797704 5.999575 12.666095 5.9035325 -2.2593641 11.800824 -0.8462137 5.621374 -1.2378824 -7.8217554 -0.6106912 -1.172824 -9.14018 2.5298867 -0.40538573 2.9534512 -2.0789082 7.566706 7.25301 4.225328 7.7208905 5.511844 4.5855627 -5.6708302 0.12513924 0.98999465 0.22337699 -4.307348 0.55398744 -8.677984 0.847225 11.0250845 2.8311613 -0.4837126 2.4340928 0.10730904 3.8675978 -8.436311 2.2712107 -1.1737955 -5.4425063 3.022235 -0.51325464 1.3357918 -3.9874768 8.713519 2.4802375 1.6254013 -5.498737 -1.6578379 0.7975023 9.067332 3.044605 -0.26808745 0.98300886 0.73086494 10.651181 -8.4735 1.9516162 4.8980856 7.216966 -1.2436433 -1.6233279 -1.8707548 1.1253073 0.8148579 2.378969 3.5750344 4.115966 2.5129855 -6.9124336 -0.08220466 -5.474207 5.8553343 0.62520903 0.66839933 4.212467 8.945542 -6.226609 2.2624185 -9.4867325 -4.5026565 1.9404945 -0.0359855 -6.01317 6.314813 5.9234257 10.587603 13.3537655 1.6255956 -1.0114625 -0.070706934 8.115582 -18.853302 10.769501 11.839638 -4.553505 11.397745 10.708913 -6.758237 -5.8505535 6.068766 10.327112 -2.837786 4.080084 0.9435061 13.76301 5.748725 -3.9790075 -0.15676817 3.0075996 6.4921103 10.893242 -14.17256 -4.6804457 11.980834 -9.579103 0.7023088 1.8891997 -1.0058465 -9.144179 2.6426523 -3.893946 2.6602516 4.757918 9.538927 16.183321 -4.5758615 -13.566479 3.341585 -4.3347425 -6.352321 9.881822 -0.25179014 6.812075 10.555299 -6.0459404 5.60649 1.3436912 7.645092 0.5227548 2.289709 -1.7413284 1.2029066 12.589489 5.8965325 -8.295005 -7.1191587 -0.026169956 2.580599 -5.5723186 1.1366374 7.540381 2.7675 -1.5920153 -2.1853013 4.152547 6.0115447 2.513566 11.067729 -0.61409765 0.7631923 1.230074 5.827485 4.37008 4.8928657 5.5220547 2.717287 -2.11771 -0.68756485 3.6816602 4.2841706 3.0290425 -5.928515 0.22390762 -3.1888993 0.7519484 -0.16830969 -2.8945332 1.2460614 5.409702 -10.247469 2.313757 -1.2029696 -1.8159553 -5.4596806 5.8966565 -4.8338485 -3.1950033 8.576262 -6.1570244 5.636295 -15.481726 2.8206425 -8.5205345 -0.20005688 -3.791844 4.8016043 3.0693164 0.94832456 -2.5439572 -5.376469 1.6287934 0.9786083 11.810603 -1.8796663 -7.672657 -4.814493 -1.2580327 -1.9222703 1.3290827 -2.2721686 2.2357593 4.032241 0.36206904 -2.0371218 -4.2742248 10.127328 10.081031 1.8039755 -1.5108407 2.3801575 3.8993363 -3.4443767 9.622354 -6.013903 -9.59879 -6.3034673 2.618321 -7.130907 -3.3213546 -3.3087144 3.681732 0.6951355 6.9335737 -2.816212 10.228847 -3.0312018 -5.34076 -1.3103803 1.9393885 1.8296394 2.5587177 11.920305 -1.3746169 -1.3560784 7.3580275 -3.6647708 -6.2119994 3.8725119 -2.6061988 0.61417437 9.168489 4.1483116 -0.07267158 -4.1192102 9.407228 6.427077 6.5324907 0.5147853 7.5746226 0.1500389 5.001141 -5.6005974 3.9517283 1.1702243 2.4458683 4.097654	N-[(8Z,11Z,14Z)-5,6-epoxyicosatrienoyl]ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 5,6-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(polyunsaturated fatty acyl)ethanolamine, a N-(long-chain-acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 5,6-EET.
118797945	3.903882 7.5642405 3.7115667 -15.329183 2.171551 -9.652742 -5.580446 9.384429 -11.174018 5.8131723 10.603854 -15.35832 1.9586786 -4.462649 -2.7442937 -7.1790986 -3.133844 8.214101 -17.001001 -0.22028387 -11.150985 -7.249901 -0.7697237 -22.551807 -5.4107656 13.348825 2.67766 15.207009 -10.290161 -9.496016 3.31681 -9.945609 -3.1364834 10.517607 13.67085 10.89357 -9.200694 22.35944 -4.878617 12.448017 -3.001837 -16.85187 -1.5047216 -3.4667733 -17.438976 -0.76927984 -4.8775463 6.9881015 -1.6785033 13.379559 11.970421 6.8555756 10.175538 9.471041 8.121547 -12.168827 3.627417 -0.09527369 1.0802786 -6.7446074 -3.4608662 -19.62073 4.36823 22.212336 9.634663 1.4877397 0.719469 -1.6260111 4.361832 -4.346695 -1.1360106 -2.1453865 -8.747233 8.870789 -4.6799517 1.2108333 -2.9099083 10.465586 2.3406417 3.429929 -13.248762 -1.8501937 1.1073252 13.424674 4.684155 -2.093381 6.1678247 4.5054364 22.692924 -9.3609705 4.6312275 10.06374 8.605951 -2.5807216 1.942672 0.55539095 0.8342975 1.9391584 6.616262 13.367084 9.321426 8.057806 -8.959903 -2.0259128 -13.232876 7.975452 0.8160741 5.390266 5.745289 15.282199 -9.655591 7.180512 -14.924898 -3.6637821 2.6321874 -2.5392082 -4.550121 8.787454 10.561212 18.009558 20.15575 7.476096 -11.714535 0.7568003 7.869874 -25.303549 13.332091 20.161615 0.8309244 9.756028 20.817545 -11.092787 -7.7320185 7.9021277 11.750031 -6.2006097 6.707523 4.0822964 24.295061 -2.2371898 -11.766697 2.104132 2.1732073 9.567033 18.864878 -27.302462 -8.818837 18.21207 -14.77814 1.8759485 4.3644724 -1.4681249 -13.189809 6.848018 -8.343244 4.2152133 9.234588 18.122322 25.203806 -1.8066798 -16.753292 4.203518 -9.511371 -14.14151 12.924541 2.8264604 11.036754 15.475473 -7.9609003 11.939078 5.3597355 17.239578 -3.3493724 1.1402918 -6.0805635 -2.1159885 24.655022 11.378717 -22.989822 -25.25742 2.179522 2.767421 -9.192739 3.8067975 13.445933 8.43273 -3.5967104 0.91501904 9.98568 16.97766 5.0318656 22.385025 -5.8497033 -2.7369618 0.17275605 2.5891209 2.2267377 11.622792 9.64684 2.6172693 -9.184872 -1.4608421 6.654044 6.7073216 3.3627038 -13.587173 1.3345692 -0.34449816 1.7651671 0.58416766 -5.9002557 -1.8069284 8.625295 -15.314519 -0.21714652 -0.21338755 -11.32328 -3.3001566 14.220779 -6.6414857 -5.851929 10.130085 -8.5289955 8.456807 -31.177305 4.34445 -9.927085 1.3985946 -11.865695 14.844531 -0.08569382 2.5633996 -9.629069 -8.1170435 3.759451 -0.63891256 18.245823 0.8313335 -8.448678 0.7677903 -2.6074905 -5.2824674 7.147689 -5.525858 7.609392 7.643306 2.2794693 -5.9113836 -8.220073 13.655644 10.875146 -0.7444072 -1.1648148 4.898426 2.6506546 -7.5836754 11.086139 -11.058626 -11.930562 -6.4294305 3.4376044 -9.700569 -1.9124554 -6.811416 10.333232 0.76884663 3.5831354 -9.351892 14.556218 -6.1671414 -8.233211 -7.9524 0.57290447 3.2217834 3.0041776 18.97241 -6.2426333 -5.1661277 12.897774 -7.315334 -10.178147 0.5655575 -4.434059 -1.1348658 16.951277 7.5115433 0.8907333 -0.6444081 12.357507 10.390158 15.117317 4.6206126 11.146932 -2.703479 4.476796 -13.616684 8.152904 0.06397846 7.034517 8.2376795	N-docosanoyl-14-methylhexadecasphingosine is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.
25200752	1.3640018 1.1672043 1.9321544 -3.468747 -0.09332746 -3.461818 -0.99512446 2.2741156 -2.7619665 1.8958358 4.1067405 -4.630901 0.21923178 -1.9931302 -1.9658455 -2.3513665 -2.9507868 1.1495607 -2.541181 -0.3290529 -4.723808 -3.0848696 -1.7848141 -5.1255393 -0.4528154 2.9926353 0.94713396 1.9615209 -1.5697501 -3.1513512 -0.26270655 -4.009303 -0.6617466 2.5894833 2.837878 1.9227648 -1.4002706 3.9298959 0.23201324 4.5755363 -1.7955376 -4.832156 -0.16843586 -0.5305096 -3.3776767 1.2873914 -0.2737805 1.1532884 -1.1691202 2.8134027 4.4552417 0.7027284 2.269808 2.5509324 1.8891743 -2.0276945 2.109141 -1.3407426 -0.9948982 -0.21190043 -0.39642507 -3.3156953 1.1314664 3.9834719 0.698402 1.5964451 0.4674037 -1.2596312 1.3769448 -0.643842 0.13142836 0.17464015 -2.4749436 0.41595352 -2.2073913 0.24179186 -1.1619039 1.0335315 -0.40431845 1.7055706 -2.7485914 -1.828053 -0.069078185 2.5640326 1.3032019 -1.6696246 1.7324264 2.547785 2.1033497 0.5575143 0.6330405 2.5357234 0.34757864 -0.4109023 -1.6552261 1.0440276 0.47846147 -0.10118865 0.49309412 1.3278923 1.8297989 1.60856 -2.305363 -1.0812868 -2.857623 0.93081665 0.5983571 -0.38209468 0.08721903 2.981533 -1.8745756 -0.17488383 -2.7707386 0.020574711 1.9789188 -0.5470933 0.7869738 0.95745325 3.6527278 2.5383961 4.6930447 0.4450843 -3.143938 -1.0429249 0.44027936 -4.4136744 3.495641 5.0098104 0.6500037 0.6934341 4.94397 -1.4776031 -2.8328636 1.7536908 2.0479953 0.10082206 1.8261198 0.1540073 5.8784175 -0.98973846 -1.8972303 -0.007077582 1.0849417 3.6480446 4.5159144 -4.51718 -0.26809546 3.5095944 -1.6483175 1.2495903 0.028500646 1.2579514 -4.0381007 -0.07254152 -0.16472957 0.43051374 3.1775818 2.8758392 3.7891293 0.40886045 -4.050951 1.5916511 -1.3953607 -3.8627973 2.2783394 -2.7381628 2.8281038 2.528967 -3.3657236 3.2961407 1.1470524 4.1555753 -0.5840535 -0.28167862 -0.02550514 -0.952628 5.3173766 2.3896148 -3.3528593 -6.705884 2.7315469 1.2172275 -2.2613337 0.8359397 2.370233 0.3025984 -1.979952 0.59981483 2.3488061 3.7435498 2.1063714 6.3364873 -1.1476803 -0.8394394 -2.710228 0.94059205 0.004043758 2.2945418 1.8355116 0.46852303 -3.4310505 -0.00068672 1.0155746 2.1218486 -0.035402905 -1.807822 1.4168959 0.2954753 0.84703803 1.9197128 -1.9375507 -0.8112227 0.80520976 -2.1870723 0.85344344 -0.00296548 -3.2648737 -1.2245693 2.4184675 -0.65145874 -0.56216604 2.7042515 -2.0015838 1.5265149 -6.861327 0.04856652 -1.8356556 -0.6984466 -3.4391274 3.1457372 -0.6691839 2.0602136 -2.565442 -1.9497901 2.3019829 -0.46751785 4.0101523 -0.4360867 -0.5132713 1.2051878 1.3227723 -0.25938237 0.3162971 -1.0437828 1.4865541 -0.7153334 -0.113955945 0.87557423 -3.191495 2.5809383 2.952343 0.71107996 -0.33298743 2.1994052 -0.12872393 -0.58760715 2.647526 -4.098345 -0.10697301 -1.3090874 1.2833455 -1.7872148 0.27387843 -1.5477923 2.1821992 1.4392649 1.3393142 -1.3985789 4.9592047 -0.68751514 -1.6755868 -0.9840585 1.7223147 2.298598 2.366049 1.3212004 0.3676427 -0.45682418 0.3854028 -2.1153128 -2.1707833 -0.73301953 -2.6660254 -0.8569428 4.170391 1.0356121 0.21084069 -0.21252826 2.491326 1.2410679 5.722753 1.9632258 2.5978532 -2.014757 0.33939552 -3.923674 0.41489813 -0.041145355 2.7893858 1.9649822	2-aminooctanoic acid zwitterion is an alpha-amino acid zwitterion that is 2-aminooctanoic acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 2-aminooctanoic acid.
10652060	2.9337215 6.0672126 -5.0724688 -5.0681076 -9.506261 -7.286266 -7.268194 4.198713 2.5564167 9.070224 13.734176 -10.777576 2.8075361 19.164486 7.439117 -5.4928164 21.16357 -0.8659692 -24.607817 2.6428447 -2.074267 -18.900333 -4.866242 -6.4338903 -7.935377 -3.173286 1.7930697 22.872728 -4.6471686 -11.695855 -0.0011132918 -2.5157394 2.8447733 12.701721 12.599219 6.3495994 2.518159 8.867088 -1.6767713 -3.5541322 -1.0059175 3.027787 8.034243 -16.705061 -2.1884406 -6.7830043 6.3341556 -4.3577247 2.0297189 10.043808 12.438716 -6.096905 12.407888 9.352949 3.7089014 11.759375 -10.439964 -0.9236964 -3.4721172 -4.0332193 7.395386 -7.8203297 -5.856516 18.01072 -5.194172 -2.4209907 9.704147 7.3803234 3.7820086 2.548646 -0.583388 0.86773986 -12.603237 1.3457334 1.0248238 -4.6167984 -12.389559 16.225618 14.215046 12.853627 -2.9830022 -2.4133787 1.5046697 9.975244 1.6679996 -5.1542225 1.883555 -7.1229014 16.476618 -5.8413897 -0.99164677 -2.087031 0.37878254 1.5125263 -0.7994548 6.4504066 6.9100776 6.132703 -5.725703 -2.9098577 3.5425153 -15.737422 -12.856537 -1.7241728 7.420469 8.118024 -2.7699218 -9.177963 1.105915 7.6314983 -8.694727 0.64087975 -6.5600705 -7.1122723 7.724598 -6.033346 -0.6845933 -2.2074397 8.820127 16.494404 6.9678154 0.97186834 -2.7835708 -3.4875426 13.00462 -19.65729 15.848333 5.626708 -6.0773535 12.602528 5.5169287 -2.2335176 -18.297886 7.5147424 20.078026 8.142882 0.058505893 2.05004 15.140598 17.663988 -9.922889 -3.7995763 -4.714632 7.6648555 14.015708 -18.596113 -10.393478 5.853849 -16.40201 -1.1383985 1.2327808 -5.4760847 -26.152252 9.444661 3.4911866 -2.6146786 8.565268 9.169604 9.144659 -11.550882 -8.944425 6.232463 -4.8301325 -8.401868 -0.2099438 0.25354365 20.163334 14.595952 -14.384764 -9.192353 2.573203 13.147761 5.092785 -2.0900145 -4.5239363 -7.5454664 9.027623 9.547097 -3.7705832 4.615775 2.4251323 -0.48266685 -14.600551 -4.4781704 6.2818546 -3.064462 -18.784538 7.7868695 3.4434304 2.1050937 8.8969555 5.5046563 1.4434979 -3.1637933 3.5270514 -0.6038277 12.073134 -5.7310205 2.9306004 4.520605 1.0983409 -7.3483734 4.3317204 11.980868 -3.1148517 0.37757272 5.0023456 -8.292484 8.85845 3.819629 -1.1891425 10.272787 -1.5820595 -10.139107 7.4655466 2.715667 0.103991464 3.1242945 4.287241 0.9965135 5.0762315 -9.660955 -9.698752 2.482552 -13.039569 -5.1915503 3.4120135 -1.919763 7.111804 0.16289783 8.1802845 12.808073 6.956013 -7.677032 -0.63265055 1.1347245 3.1468554 -2.5041604 -5.5141087 -13.930035 -1.7768763 -1.8828646 -7.8657293 -1.3782988 -2.7749872 -4.6648884 3.6211114 1.4555535 -8.631163 -4.022531 4.2063003 10.306999 1.5055277 0.63106406 -2.0914137 2.6267612 7.920254 -8.367565 1.2321591 -6.3321195 -5.1164055 -6.716334 -10.577589 -0.61901975 -10.160331 -0.57813823 5.3563523 1.8795019 5.846367 0.456097 4.1826477 -7.7516274 1.2155176 18.580853 13.674584 -3.1593227 2.7715697 13.877293 1.189928 -5.2373676 -25.244452 -5.7630787 -9.859207 10.179081 7.109538 -9.0412035 -8.255756 -0.32872736 17.78366 7.866889 8.345607 1.011739 22.178806 0.9135862 -2.3673997 -16.595903 7.030149 1.8173671 4.9410515 11.164172	Gaudichaudiic acid I is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound and an oxo monocarboxylic acid.
440015	1.354015 2.3431776 -0.83757496 -0.20154378 -1.8411493 -3.8722053 -0.67400163 -0.40089583 0.46185893 1.2467587 -0.07717413 -0.8045635 -1.1171626 0.85008335 -0.19670025 1.8005912 2.6485777 0.2738029 -2.3904557 3.3728762 -2.443643 -1.9945643 -1.331672 -2.6802216 -2.0981913 1.1863488 0.58914894 1.6297991 -0.5713049 -0.15589046 -0.30019018 0.8998431 1.7150087 3.2857208 3.4990878 0.4625604 -1.2155241 0.8013276 0.012836605 0.971895 -2.010039 1.2685108 0.6804074 1.0049813 -0.30097887 -0.032254085 0.10458997 0.7504916 -0.8551844 2.2624874 1.0174471 -1.0265911 1.1621776 0.44384295 1.7968053 1.3949553 -0.27994132 1.83355 -1.3284596 -0.26677412 1.1257913 -0.9087765 -0.13867927 3.1692853 -2.5003293 -0.8183056 -0.063568994 2.748622 -0.09863159 -1.4468329 -0.11640198 3.5549085 -2.8110838 -1.4407189 0.5024861 -2.8899438 -3.143396 1.9654521 1.686787 1.4050875 -1.4806674 -2.3994157 -0.42895842 2.8310947 1.8693098 -2.131662 0.56172574 0.044535093 2.6671596 -1.3885472 0.582868 -0.12801269 -1.5519116 2.453542 -1.6739738 1.0767114 -0.5759134 -0.85095906 -1.3342398 -1.5876707 1.8342614 -2.5539646 -3.0101664 -1.0186698 3.923861 -0.15753616 -2.7325683 -0.8256425 -1.8324128 2.8143106 -1.243145 -0.48723003 0.98607177 -0.22599545 2.8814328 -3.991485 0.507964 1.6826427 2.3221245 1.809181 0.782889 0.32248783 -3.1150942 -1.6591617 3.0535228 -2.7832701 4.801683 1.8096386 -2.169932 1.8293072 0.8136778 1.039283 -4.1394367 2.9774022 5.070372 0.5908935 2.0967486 0.2836892 3.7700727 3.0785804 -1.4540379 -0.9736825 1.09156 2.4565492 2.8865323 -1.2081213 -2.5030706 3.538384 -1.8298632 1.6271458 0.33173916 0.92950475 -2.344117 -0.7115139 0.36294186 -0.5290378 4.9961224 1.0857155 2.6871607 -2.385338 -4.4437118 -0.1750994 -2.885113 -0.005503565 -1.7980142 -2.2682097 5.7713747 2.1514943 -2.3362205 -1.1099416 -0.9789322 0.9628171 1.8541527 -0.055092677 -0.08838093 -0.22697325 1.8884628 4.346116 -0.48373607 1.4512417 -0.4788335 -0.38329524 -3.2013912 0.71021074 1.9420209 -1.6617928 0.09721668 -1.3858104 0.89594656 0.25778374 4.0074162 2.1928272 2.0444355 -1.2691 -1.1171252 2.1967716 2.5606318 0.17343208 0.31743816 0.26132715 0.8390658 -0.14447707 2.0095968 2.4168634 0.46490946 0.8505446 0.9588004 0.3410699 -0.07214083 2.2305236 1.8913144 0.6341407 -0.3715869 -0.19649479 2.996254 2.094705 -0.5518563 -2.2127392 -0.46847662 -0.65146947 1.2772713 -2.117252 -0.93193275 0.5500323 -1.8534085 -2.9253325 -1.838821 0.3533175 -0.9005498 0.80113316 -0.298211 0.12405056 0.20505914 0.7916677 0.010097329 1.3782943 1.559247 0.8410024 -1.1164463 -1.2546082 -0.3580271 -2.232052 -1.9945011 0.6738108 -0.7579556 -1.2033643 0.5663892 0.872799 -0.53151184 -1.0953306 3.040996 0.9027241 -1.7956264 1.3879613 0.3408712 2.1124513 2.6529975 -4.209008 0.100127585 0.34027028 -2.9615445 -0.6854632 -1.593627 0.3946636 -2.8834789 -1.467459 1.4087763 -0.4898016 2.7847793 0.01713349 -0.78191096 1.0031623 0.16145274 1.5572463 2.4175467 0.50070596 -0.5725465 -2.1959288 -1.6160103 -0.8835168 -1.9168665 -1.1040294 0.75228816 -0.49969205 0.4965512 -3.6150217 -1.830756 -0.21570559 2.744371 0.024404228 1.4586146 -3.5583632 3.8755674 -0.4927208 -1.219296 -3.4044015 0.7379236 -2.0677643 2.3937144 1.3603216	Cis-4-hydroxy-L-proline is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion.
3857	-0.04165814 3.6785507 -1.3270737 -0.6433823 -0.74915344 -3.8240113 1.7074773 2.8605063 -0.05074528 1.0987381 2.272084 -3.5704613 -0.4534173 0.4984553 -0.994453 -0.9506463 -0.2399683 -0.47792485 -5.913871 3.6550562 -3.501084 -3.834112 -3.1538112 -1.8994071 -2.635894 1.3228121 -0.5523528 0.84712553 -1.2198286 -2.4916093 -0.5233093 -0.02227048 2.2485797 2.7119768 2.6355047 1.8463805 -0.14858042 2.1821694 0.77249146 1.6185372 -2.4342299 0.962061 -1.4417464 -1.0997491 -4.159177 1.690412 1.0922186 -0.11124949 -1.5233406 0.55022204 2.8378909 0.010341227 0.06170757 1.697983 2.7863822 0.17213193 0.13626209 -0.21712506 -1.3569036 -2.2105372 -0.18561682 -2.320098 3.4590712 4.548248 -2.3333082 2.1897986 1.0100967 1.2220556 0.5006816 1.1112366 1.063148 2.6966896 -4.123553 0.5880204 -0.5782549 -0.15533894 -2.027901 1.4475206 0.074085325 2.2406163 -1.8590235 -2.0046575 -0.43485552 1.0966344 0.27417606 -1.7199365 1.2455367 1.68775 2.5150976 -0.34755692 -1.155201 -0.7048423 0.4090634 1.0067635 -1.2009227 0.9345443 2.817282 -1.6757262 0.10774973 0.2638985 2.9907694 1.611927 -2.5139022 -1.5927022 -0.98216224 -1.7897964 0.07282832 0.9300595 0.49085835 1.619829 -1.9188659 -1.5173365 -1.5320054 0.12507895 1.0422767 -0.50902236 0.57683134 0.31617105 1.4740753 2.030874 0.76818866 0.56346965 -5.6667495 -0.22578192 0.14035043 -1.5083 3.7858787 3.519956 -1.0119165 0.80705637 3.088182 1.239685 -2.907722 2.0661073 4.6132092 -0.32880694 1.6485711 -0.02733633 5.571366 0.5551326 0.10476114 0.83683413 0.07283234 2.3005419 5.294128 -4.387421 -2.383319 4.583718 -2.5852256 1.6795665 3.0946722 -0.32248497 -4.38285 0.50530803 -0.6183544 2.7272391 4.728151 3.2633069 2.4870634 -1.4579376 -2.0341113 0.4507551 -2.9539433 -0.8630185 0.4962842 -3.6079009 6.307583 1.4708818 -1.800703 -0.3063193 0.58371973 2.1808708 2.4869173 -0.6803389 -0.41396126 -0.8362499 6.468782 1.9649793 -0.84889644 -2.0291433 0.43130496 -1.6447423 -3.4182887 -0.2549902 3.0441985 1.8535426 -0.08268543 -1.0787762 1.5335209 -0.19748703 3.2019348 3.787554 2.4056683 -2.5152028 -1.048119 2.1097188 1.7410197 0.4446406 -0.91648483 -1.4879352 -3.62384 -1.475336 2.479641 1.6945336 1.265814 0.37404525 0.8592897 0.31377295 2.4417214 2.9690866 1.2508726 1.2272602 -0.17630416 0.30125594 1.547055 0.65184927 -2.2659042 1.5581399 4.0537972 0.39211297 -1.9326558 -0.104148105 -1.3727082 2.6069758 -3.9055316 -1.2306066 -2.4671957 0.516621 -2.2439175 0.7212504 0.33666557 3.2294626 -2.1389174 0.021619603 -0.5903049 -0.01745975 1.8310488 -0.7454914 -0.94950813 -1.0975939 0.6059644 -0.34071916 -0.7360179 0.22168662 1.4135671 -2.0882018 -1.232905 -1.1253498 -0.84964687 -0.21208334 2.3899248 0.8962711 -0.13640839 1.7487663 -0.38582236 1.21967 1.408953 -3.688169 0.21694078 0.7416489 -0.6450266 -1.9865582 -0.31821263 -0.18750772 1.6859373 -0.6936084 3.2720053 -0.7208559 1.7947903 -1.8753427 -1.3365848 1.6303364 2.0833185 -0.9122043 3.2640572 1.2228782 -0.92263895 -2.3467798 -0.6172458 -0.7836528 -0.53600657 -2.2312963 -1.1761087 0.05635956 2.7866702 -2.8737237 1.0644704 0.20121424 1.2352463 -0.36020315 3.1032765 -3.216863 1.7843307 -2.0012262 -0.26507628 -2.3548665 -0.6371845 1.3332593 2.6091783 1.820914	2-amino-3-phosphonopropanoic acid is a non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has a role as a metabotropic glutamate receptor antagonist and a human metabolite. It is a non-proteinogenic alpha-amino acid, a member of phosphonic acids and an alanine derivative.
10314423	-0.8740852 5.0082974 -2.4196076 -2.5052288 0.2979932 -9.4115925 -7.3396225 0.5539769 -1.2875831 4.617248 6.843862 -6.7031326 0.73605037 11.302976 5.7635612 2.5629828 4.814392 -0.013508901 -12.232117 6.924177 -4.5028634 -4.9286575 -3.0242927 -7.3406367 -2.180082 0.39084303 -1.644868 10.884791 -0.59214526 -0.911718 4.511037 -2.032648 5.2165174 5.158987 3.2922547 0.8068006 0.9404884 2.7396805 -3.2544842 -3.863806 -5.4293313 4.6877265 1.505383 -3.6781087 2.0054188 -7.790388 8.910012 -4.668753 -1.0450433 9.193997 6.756635 -3.452435 4.8000364 1.8769118 1.0353811 1.8479693 -6.06143 -1.4246899 -4.420639 -0.26585788 -2.287351 -3.450488 -3.8772717 5.268684 0.5480788 -4.252718 2.8172119 1.9567312 1.1895995 0.22386536 -0.3476382 1.5904765 0.5285078 2.8680573 0.70452857 -4.97331 -9.61279 10.393912 7.7815046 4.2794604 0.12788753 -4.5458765 0.16030931 -1.9830229 -0.6053142 -4.1556506 0.38225618 -4.2608185 11.6834345 -4.576956 -0.26598066 -7.2358766 -0.3266002 0.5635819 -2.236375 2.1166453 1.4581602 -0.7895559 -4.157567 -1.9316574 1.0824319 -8.268454 -9.117017 -2.6843214 9.715151 3.7728338 -2.035109 -7.4422817 2.0278645 1.4774901 -5.1316037 -2.1727889 -1.3818464 -1.3504801 12.241128 -6.135298 1.3169013 -0.32970056 3.5146873 4.665217 3.6830316 1.7340591 -5.714552 -3.44086 10.422725 -11.404612 6.4860744 7.8173313 -5.48952 3.5699513 1.0335388 1.3282293 -8.794046 1.26087 9.148427 5.895093 1.227282 -3.0363119 3.7605195 7.4476266 -1.8262538 -0.20683315 0.06974357 4.6516194 9.010098 -7.336618 -0.8686759 3.5648584 -9.047032 2.1414206 7.333513 -3.5838165 -11.200713 2.416672 -2.0353637 3.1810472 7.9024425 0.95171416 1.5357534 -8.32086 -6.1303754 -1.4356859 -2.2396863 -4.029774 5.396644 -2.322144 12.754813 5.9501996 -4.6766562 -6.0250397 0.3655832 1.9717783 7.2710443 -2.6276207 1.6529143 -2.797292 4.203217 2.4382985 -5.747308 3.7545688 2.1204643 0.6772422 -10.948743 -3.5623088 4.894804 -0.7809124 -1.2197586 -2.4057746 0.17638871 0.7953596 4.781882 -2.1756601 1.5965142 0.87852025 -5.9208884 0.35606414 4.3952446 -1.9491491 0.05972746 -0.97861236 2.9735024 -6.7745996 3.6611521 6.716381 4.3992686 0.2986597 -1.265836 -1.7893767 4.6755185 3.933785 -1.6853297 2.0391142 -1.2002349 -3.721165 1.6330905 4.395137 1.9263986 2.5492442 -1.035188 -5.0636415 4.87847 -11.321212 -6.8012424 -0.07242459 -5.459946 -3.3691683 4.018193 -1.3253824 -0.38237312 -3.5652356 4.111493 7.8233705 2.932947 0.43243563 -2.6212177 0.80767494 -3.7523158 3.3796144 -1.9326512 -3.2142298 -0.25806844 -5.988176 -4.238393 0.8653588 2.3130152 -1.6621847 2.4697952 -0.2919962 -2.5729597 0.27409202 1.7052422 6.77362 2.199307 2.0748959 -3.8812904 1.6042955 3.2698762 -8.815031 -1.7857612 -2.4673893 -4.0163527 -3.446381 -4.107963 2.6304731 -7.989932 -2.6244612 -2.5118911 0.5895178 0.9297024 5.6482606 2.0255997 -3.8636487 -0.2889818 7.0569015 12.661992 -2.1469736 5.4457 3.8784883 1.4733765 2.307509 -9.379459 -8.139138 -5.1776733 8.248403 5.0330987 -7.654174 -0.06983054 -3.437257 8.492159 1.1168816 -0.26362142 -0.7732303 10.7979 -2.9097052 2.9483173 -7.2253814 2.0131621 -4.8986764 1.4656557 5.032261	(-)-demethoxylpinoresinol is a lignane that is the demethoxy derivative of (-)-pinoresinol. Isolated from Balanophora abbreviata, it exhibits inhibitory activity against nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a plant metabolite. It is a furofuran, a polyphenol, an aromatic ether and a lignan. It derives from a (-)-pinoresinol.
122391292	5.064199 7.4742594 0.93677527 -6.5015564 -1.6673472 -10.528852 -3.7002645 3.4375637 -7.1195564 5.828709 9.6505995 -8.84852 3.8527882 4.820811 2.4669933 -5.2235126 3.7584186 3.8905745 -13.236421 5.775084 -5.452182 -5.241529 -2.738995 -10.392211 -5.7380733 6.1561446 5.585248 13.9997015 -6.806593 -6.081621 -2.7401702 -4.1876335 -3.0881798 6.555306 11.298007 7.498799 -1.6854091 7.2127414 0.061738983 5.3591523 -0.45892006 -5.449093 0.04962752 -0.4220342 -8.284596 1.5646398 -1.8338808 0.9969448 -2.392949 2.4476507 6.020093 4.6492243 3.4687588 5.19275 1.6640543 -3.356989 -2.0073254 1.4428356 2.1532605 -5.02744 0.347519 -8.398569 -0.9085843 9.395506 2.2908163 -1.5559402 2.2621841 1.5804763 5.225559 -7.95846 5.9144745 0.7687551 -6.952766 3.047037 -1.5934113 0.42780346 -7.831687 7.454786 1.1363358 5.4072585 -4.965114 -1.675375 0.14718054 9.498466 2.3208952 -2.672481 -3.0116816 0.46185008 9.16976 -3.6422427 3.5291932 3.188412 5.9431324 -0.9193274 -1.0677652 1.4752046 -0.7283092 -0.50191975 -0.22993267 2.3978417 4.2324495 0.9820384 -6.176346 -3.2503202 -4.851577 5.938533 -3.4992533 1.1505908 3.678793 8.11863 -6.9603434 -0.4894046 -10.448978 -3.9775739 -0.612093 0.8670192 -5.237415 5.2323956 4.706236 9.776707 12.0854 0.9617567 -0.4639066 1.5092541 6.8416114 -16.47193 8.728214 9.969183 -4.080076 5.743215 8.754753 -4.652245 -3.930352 2.7701855 7.0003357 -6.277565 1.3021002 2.4932604 12.638677 2.1530254 -4.7848716 1.1092403 4.37707 5.9561977 9.639267 -13.216953 -5.126043 6.8656406 -4.954119 -0.75050366 -0.32950854 -1.4553826 -8.144531 2.8408415 -0.31237817 0.96912354 0.58255744 9.977895 13.451651 -0.7109165 -10.296943 6.396938 -0.7429559 -5.9298153 6.2386227 0.08188104 6.183346 9.594774 -3.8272645 4.2991853 -0.008249011 10.664648 -2.5970244 2.940934 -4.152915 2.5280404 15.055176 5.3619986 -7.518344 -7.4979954 3.827191 0.9873061 -9.681465 -1.1820095 5.9744344 4.912607 -6.877573 -1.6298466 4.44203 6.956424 5.6791816 11.682219 2.1586049 -4.513433 2.4375436 6.3812013 7.7679825 3.3932154 6.9099703 0.5452109 -0.9005182 1.6224198 2.7846584 1.1725023 4.4448466 -4.5996914 1.3549137 -4.8728833 4.202904 -2.0460782 -1.0947003 2.0533535 4.450523 -8.402306 3.4849052 -2.684583 -1.907109 -5.388192 6.5192056 -3.0382733 -1.988685 6.9190974 -3.6650112 4.8731294 -13.650467 2.2362628 -7.4510484 2.992483 -3.9357333 7.08622 4.4544587 2.8259869 -0.52032596 -4.677381 3.502562 -2.5958555 7.254247 -4.084291 -7.5785236 -8.088192 -3.0814543 -1.6690261 1.1009076 -4.685833 0.8500137 5.1154394 -2.319478 -2.735939 -4.360199 5.6328826 7.3361526 2.6522024 -1.3088593 1.7221149 2.1540232 -4.210458 8.062803 -0.8649893 -7.8678555 -3.0885484 4.118553 -7.195363 -1.4061255 -2.723812 3.8514085 3.031109 9.066887 -2.4348736 7.4061203 -3.3976119 -5.131006 -2.1175401 1.7535424 2.3958626 1.2954794 10.336362 -0.8929223 1.6955175 4.7050295 -4.927049 -7.49948 4.876261 -3.842904 1.302217 8.151226 4.3135757 0.12880419 -0.74380904 8.499685 4.3308206 6.8163466 2.2864072 4.6620135 -1.6761336 0.11307988 -2.984597 0.80320174 1.9588174 5.9530997 3.4736788	(9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid is a hydroperoxy fatty acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a hydroperoxy fatty acid, a lipid hydroperoxide, a long-chain fatty acid, an octadecanoid and a trienoic fatty acid. It is a conjugate acid of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate.
5460016	-0.46716788 1.5065875 0.05010125 -2.7581081 -0.35740808 -4.5315747 -1.2847104 2.1880846 -1.2131333 1.0810289 2.8904788 -2.9424644 1.2961199 3.417064 2.2009523 -1.2495377 2.0683374 0.21630117 -4.817378 1.9337554 -3.2933276 -3.3953955 -0.2782212 -4.7437086 1.4278846 -0.02856797 0.95328504 4.0647507 -1.358645 -1.9958794 -2.192579 -2.114415 2.1938534 1.9631319 0.15252173 2.2406237 1.0149112 2.1667523 -0.18928976 1.8211029 -2.3247244 -0.38555965 1.375704 -2.4768727 -1.3198469 0.09214127 3.5548043 -1.664765 -0.20950861 3.1168432 3.6236858 0.67927873 2.5693676 3.0521712 -0.426964 1.0650003 -2.1951382 -2.9691622 -2.0517976 0.024523169 -0.5805247 -1.4779795 -0.67128736 1.0826191 -0.76930356 -0.1733435 0.47495443 0.449717 -0.3802021 1.7957281 1.9555073 0.5279803 -1.5460687 -0.17137946 -1.9011686 -2.5913217 -2.6811914 2.8280158 2.6369135 3.102022 0.9420391 -3.6665785 -0.35907462 -0.6007809 0.17680752 -1.0406066 -0.16927207 0.6629685 2.689182 -0.6471789 -0.7492556 -1.7130567 -0.018150963 0.7326092 -0.0032446682 1.710285 0.44072965 0.1563026 -3.407133 -0.6726642 0.96189564 -3.3365357 -4.3038836 -2.268342 0.90805346 0.4324073 -0.4633569 -2.1854167 1.3048388 -0.86716247 -1.9855809 -1.5830666 -2.7068105 -0.6692312 3.0859683 -2.4650514 2.6211128 -1.2765815 0.7957533 3.3982759 2.6092627 -0.45542508 -3.4589877 -1.6711984 2.9611835 -3.5249925 1.8701316 2.8585057 -0.7354453 0.9397185 2.6315596 -0.12056756 -4.297855 -0.09239377 4.3444557 2.8884754 -0.8492326 -2.06502 4.130378 2.2407255 -1.9229146 -0.29448175 -0.81228876 3.2539825 5.5584493 -4.6078787 -0.38963693 0.7218938 -2.7372549 1.3784277 4.1492295 -1.7151518 -7.364867 0.53009677 -1.8700379 1.1571058 3.799743 0.9694005 0.5559995 -3.1802006 -3.0217843 0.86771405 -0.72637296 -2.8983653 2.7971315 -2.8238165 6.084965 2.2777538 -1.5835836 -0.9856842 -0.48422742 0.818133 3.6057408 0.07087142 1.206072 -1.162339 2.817275 0.7370604 -2.0313466 -0.01731892 4.78292 -1.3042716 -4.4975963 -0.86219597 2.2915373 -1.1242825 -3.333336 1.6824985 -0.6392799 1.82216 4.20202 1.5758244 0.47313714 -0.35334897 -4.6316786 0.705804 2.3239832 -0.42240277 -0.84430826 -1.7205219 -1.4764719 -4.688361 1.8449754 2.5498593 -1.1566374 -0.831432 0.811008 -0.37455505 3.278331 1.9722835 -0.96692336 2.7235134 0.31795752 -0.6980181 2.5428648 -0.8267601 -2.630752 0.05090192 0.8314314 -1.5045052 0.94109666 -2.6620245 -2.9433644 1.0687982 -5.011331 -0.8323344 3.270672 -0.60633594 -0.6944018 -2.5320075 1.862854 3.61792 0.1344749 -1.1974547 -0.98303175 -0.14388523 0.12285316 -0.6266035 0.0733833 -0.91324127 1.502531 -1.6827964 -2.4227648 -0.43834475 1.4451482 -1.7608885 0.8548643 0.6794782 -1.1607448 1.0972947 2.252841 3.3624997 -0.35316104 0.68382394 -2.0228183 -0.2796489 2.2260194 -3.671812 0.11673022 -2.9256384 0.73585606 -3.4061265 -1.8711164 1.4146466 -3.334236 0.50692374 -0.28482518 0.5558951 1.3225992 1.8000826 0.80693537 0.045451254 2.5356483 6.2486076 3.9021385 -1.5840518 2.3071725 2.3065739 -0.62551844 -0.74873513 -4.2941294 -3.06637 -2.9074144 1.177052 3.0568254 -2.5328486 2.8223872 -0.41326997 3.5134137 -0.26818377 3.4428818 1.0111612 3.0351446 -1.0601898 0.30705163 -2.3458214 1.4906535 -0.8267571 2.8415778 1.7160995	(2,6-dihydroxyphenyl)acetate is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. It derives from an acetate. It is a conjugate base of a (2,6-dihydroxyphenyl)acetic acid.
71728435	3.5052204 7.9032497 4.1426744 -10.873289 0.9773504 -7.6992917 -5.5883236 7.2727337 -7.683515 5.634939 9.681866 -10.389473 2.824929 -4.6644955 -2.5761213 -5.9287195 0.6235065 8.672069 -14.098463 -0.5157126 -6.421118 -3.8255808 1.4897702 -17.104841 -3.7012184 8.686109 0.73219705 12.900808 -8.495472 -8.752699 1.6840985 -8.141496 -3.0863936 7.9178505 11.444483 8.157232 -6.531148 18.936773 -1.812159 9.87619 -3.1988494 -11.718627 -1.4028207 -5.344435 -14.318301 0.13699228 -3.4036615 6.121117 -1.9510653 10.069525 10.8073845 5.801035 8.542651 7.71543 6.4729075 -9.97466 2.2003706 -1.8176991 -0.36429054 -4.66059 -2.6696768 -15.058902 1.3958459 18.109837 7.1469755 1.7455 0.67697555 -2.1901686 7.215059 -2.9967816 -0.04358229 -1.056148 -7.676239 7.8457217 -3.861575 0.6886598 -3.4444587 9.901329 2.9937875 2.9453883 -9.575412 -2.0352778 0.28717017 10.465797 3.771019 -0.11235176 4.836861 5.5195312 18.099434 -9.838909 4.2095428 8.022444 8.358282 -1.2445694 0.50999117 -1.4314653 3.5589647 -0.20145056 8.061618 8.667064 7.70865 5.393432 -7.6070156 -1.703543 -13.454323 6.831585 2.1673222 0.8139348 4.5540743 12.912978 -6.208656 6.031816 -12.594439 -3.1876702 1.1351848 0.4971822 -4.4047327 6.4486017 8.906832 12.411294 16.66242 4.2342243 -7.098217 -1.5250614 6.69737 -22.371782 11.541108 16.889364 1.5647606 10.930786 16.176699 -9.199646 -6.5849447 7.3525643 11.7736845 -3.0655127 5.2250357 4.763186 19.975887 2.1188772 -10.099217 1.3110934 0.09051202 6.5484757 16.15499 -22.777325 -6.7390265 15.509288 -12.430537 2.3153841 3.6939518 0.478653 -11.291962 3.9122558 -6.599034 4.9795218 8.770978 15.357794 22.787622 -2.7709105 -16.688107 3.377784 -7.736976 -10.821772 10.737273 0.75015944 9.844313 13.528648 -8.4292755 11.374431 7.1672544 12.727343 -2.2290497 2.6478724 -4.019137 -0.60077065 20.16657 8.220781 -17.118847 -17.300705 1.9077069 1.747264 -7.4771786 2.8703892 10.093107 6.2022533 -3.2180455 1.7329974 7.325103 11.953313 3.1442974 19.488005 -2.4874475 -0.8268526 -0.008725859 1.5779635 4.260487 10.112176 7.0398593 3.129579 -9.266865 -0.9052239 5.2244477 5.8166885 3.0227861 -9.635524 1.3683469 0.22145228 0.60473114 2.4784763 -7.063519 -0.6793454 7.6662397 -13.44107 0.71936834 -1.2879884 -8.602079 -4.1899943 14.125725 -4.706989 -5.0273547 10.336184 -8.7457 8.621014 -26.280245 4.274139 -7.8446183 1.7307633 -9.372397 9.139531 3.1146772 3.533603 -7.4006124 -8.739198 2.4615896 1.8910618 17.720354 -0.4126073 -8.256614 -0.537826 -1.6587857 -3.2571895 4.9466476 -3.7269268 4.4014645 4.370808 2.7934504 -2.6719918 -5.8357835 12.138952 9.658092 -1.2652849 -2.5767283 1.0301794 3.7879636 -5.2542286 10.102909 -10.553282 -9.224671 -5.735643 3.3027766 -8.985052 -0.6944391 -6.293535 8.748828 0.11906518 1.0294254 -7.8904214 11.203156 -5.4434595 -7.158241 -5.35716 2.509395 4.147749 2.3935456 17.911581 -5.866649 -6.585997 10.622319 -5.632006 -8.090282 0.41942498 -4.637423 -2.7991176 12.798923 7.084076 2.9020379 -4.794435 9.785413 8.181496 12.44955 3.6158936 10.230602 -1.4765046 6.3944397 -10.765111 7.187267 -0.7169085 5.3826036 7.733147	1-oleoyl-2-decanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol where oleoyl and decanoyl are the 1- and 2-acyl groups, respectively. It is a 1,2-diacyl-sn-glycerol and a decanoate ester. It derives from an oleic acid.
442089	6.539248 15.531942 6.8622084 -2.5726745 -4.561051 -25.844723 -2.2547913 -3.5040648 15.827235 11.577507 6.837612 -12.415605 -13.19326 20.117579 6.8480062 -2.4912257 21.12904 -10.694274 -34.58594 18.628803 -8.801283 -24.06762 -21.801323 -4.57045 -19.548845 4.21785 1.7259827 18.724482 2.135156 -9.599084 4.9655676 -0.21520256 1.6832901 16.058683 31.547571 -3.792201 -7.017354 16.652967 0.34952486 -0.73646104 -20.301092 6.5034456 11.143832 -0.8089983 -4.9088583 -0.9544488 -0.92827505 7.3881974 -5.7761683 26.97458 14.881733 -8.860825 12.170958 1.744383 17.901308 10.763026 -6.2486415 19.630741 -5.5973983 -2.2735195 11.968428 -15.756869 -3.7579353 20.029926 -9.412089 -3.183723 5.020277 7.5403066 1.6044192 -13.431981 -4.073663 6.4500227 -14.955907 2.8554242 6.269491 -10.721663 -18.4074 26.568125 1.0878232 8.154298 -13.05919 -11.695577 -7.3687844 12.04087 8.050585 -7.465811 13.714656 -1.5997097 19.137894 -7.807858 4.3403215 -1.8275329 -7.1908517 6.0169086 -4.2067456 -1.1017158 8.924366 6.6261277 -6.115749 -5.699094 13.462337 -9.822973 -22.950094 1.5148578 15.516768 11.508058 -5.0960007 -6.408708 -1.2870266 12.870627 -13.388647 13.005753 11.379879 -3.3448765 25.50242 -16.660484 -6.6838417 1.1643775 18.75674 15.840614 12.577874 7.803193 -19.437384 -7.428776 14.927755 -31.941929 24.841188 10.539437 -15.731575 16.19778 -1.9553219 5.011646 -23.368902 19.705217 34.889942 9.380605 11.262661 -1.2413566 25.890875 21.794258 -15.1157675 0.25065628 9.108537 8.998841 26.919792 -11.751049 -17.401352 24.304916 -17.323463 3.242251 5.241065 6.017514 -16.814878 6.975859 5.3137455 7.699531 24.480125 16.932768 28.875565 -8.853025 -24.74504 3.4804816 -14.466372 -3.9211006 -4.788376 -2.550312 43.638012 9.547755 -15.192006 -3.6133583 8.185668 18.036728 9.661926 -4.8813505 -6.4771576 0.44064668 12.649995 18.41838 -4.8508773 2.7888968 -17.267336 6.37984 -18.430256 1.0515491 7.2781367 -5.8597302 0.42369145 -10.181015 5.801275 -0.4726798 16.18654 11.353948 6.697567 1.4337983 2.370512 11.520388 10.374439 -0.9672622 4.639708 6.3499947 4.6157045 2.157449 11.6054735 23.232752 11.317956 1.4636883 2.2535229 0.18285532 2.7175117 16.543139 4.084075 -4.573043 -16.025091 -12.545792 -2.6973493 10.419725 -2.4239094 -4.5956492 8.863209 -3.1589644 2.9722784 -6.387027 -3.3456018 10.195444 -4.52049 -20.831308 -15.545505 3.581582 7.701237 11.986961 -0.5605102 1.6612055 8.646346 0.27172986 -1.5753999 5.2685633 16.917406 -0.51419395 -19.239931 -17.1047 -8.935813 -5.3049664 -8.300269 -0.6262596 3.4932044 0.34139156 -0.42731065 -2.831028 -6.505508 -6.2095833 6.190762 6.3711104 -10.421902 7.533706 11.297458 19.820738 3.9704936 -23.138897 -5.961944 2.7914276 -18.233154 -5.718105 -0.83056563 -1.2630758 -3.1570477 -10.848401 11.234835 3.8949578 16.197287 -4.124173 0.19120869 1.2010549 -3.053816 11.285187 23.595972 17.115833 -4.1265364 -5.971538 4.2688746 0.63064027 -9.726709 -9.136459 -2.0560336 -0.6847614 10.028536 -15.918221 -17.908482 -6.8822064 22.80312 7.3921065 8.639367 -8.412516 33.148064 4.286807 2.1696436 -26.960373 -0.85998404 -9.940262 11.61737 12.389786	Stevioside is a diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has a role as a sweetening agent, an antioxidant, an antineoplastic agent, a hypoglycemic agent, an anti-inflammatory agent and a plant metabolite. It is a diterpene glycoside, an ent-kaurane diterpenoid, a beta-D-glucoside, a tetracyclic diterpenoid and a bridged compound. It derives from a steviol and a rubusoside.
5324580	-0.56349397 2.7418644 -2.3433707 -1.2574823 -0.5386576 -0.6851779 -2.0990849 1.8009385 0.5683501 -0.06536752 0.85894084 -2.272544 1.09038 4.2232633 0.9391168 -1.1158476 2.0159757 -0.0987951 -4.319365 2.0993447 -1.104051 -1.5504565 -0.25596628 -2.203737 -0.8782018 -0.51371294 -0.0753001 1.5611056 -1.3769063 -2.155714 0.056781568 0.4242393 2.2605352 3.2881482 0.9892491 3.1818285 1.119928 1.5967288 0.5812164 0.41235295 -0.18573889 1.7202556 -0.014426621 -2.3637245 -1.3844011 0.32994768 2.2924976 -0.3803673 0.28325814 1.314129 1.9249029 -1.2036699 0.87145954 2.3834023 0.4007821 -0.4318427 -0.5086701 -2.0379312 -1.5736109 -0.44628072 -0.48072708 -0.69181186 0.510773 1.4104539 -2.6872983 0.66953313 -0.49614227 2.1259394 -0.25529265 0.36750686 1.3071358 2.5176263 -2.0407107 -2.6996896 -1.1970327 0.06341866 -3.312855 0.64963365 3.3277256 3.3985589 0.3774767 -1.3310527 1.2783309 1.8431063 -0.5682967 -0.19061184 0.07917736 0.27668464 1.6999447 -1.5432879 -2.667188 -0.12472977 0.27059662 1.0713385 -0.40677384 1.2821171 0.38863453 0.09699213 -1.8185631 0.066856034 -0.555687 -2.936771 -2.6050367 -1.3252077 1.7538354 -0.77229047 0.22690535 -1.4230325 -0.32739472 1.0943244 -0.17910469 -0.98836803 -1.3659203 -1.8970643 2.0770772 -1.7831397 2.3840163 1.1830858 1.0026834 2.6230803 1.1816046 -0.37292248 -3.2120852 -1.7435365 2.4034023 -2.4231203 4.218659 0.2582457 0.4037495 1.4356 2.079896 0.83866507 -4.0877857 1.1431139 4.278147 1.2469851 0.6631445 -1.197964 4.3139906 4.886157 -0.6844365 -1.3923721 -1.428354 2.0897923 3.437936 -3.5718195 -1.5398108 1.9479784 -3.1121943 1.0663545 1.5069394 0.11041102 -5.8858027 0.056615062 -0.08255017 -1.1786834 3.0936215 1.0535291 0.8101992 -3.4562955 -1.04865 0.32514912 -2.8951528 -0.3874339 1.6414367 -3.4665122 2.8719516 2.0215504 -1.0317477 -0.20460561 -0.92655677 -0.96193445 3.3310957 -1.3350148 0.7377401 -0.78599274 1.9875989 2.1565492 0.84058297 0.6224104 2.2851722 -1.5397996 -1.1348969 -0.52069503 2.45595 -1.525668 -2.945155 1.3774463 -0.16428612 0.14946043 4.3100333 0.9735422 -0.1283557 -1.1418701 -2.1148288 -0.88262135 -0.1119648 -1.7967129 0.1561847 -1.1577784 0.10243382 -2.0831954 0.46109772 1.9362062 -1.2724296 1.8744884 0.94212055 -1.0620106 3.0351248 2.531228 0.2031966 3.3727736 1.2118003 1.5467672 3.317143 0.32215303 -0.3912064 1.5815657 0.52276415 -0.4908507 0.24052367 -2.1933222 -3.5248718 -0.015680004 -3.4110098 -0.87685627 1.7257237 -1.3170297 0.38154647 -2.2971706 -0.71848387 3.5673807 -0.46497676 -1.8806134 -0.30727798 0.4614343 -0.013120651 0.64046323 0.7650494 0.4067484 1.3032413 -2.3826122 -2.2276065 -0.13269314 -0.15689613 -2.3761027 2.3547628 1.3025395 -1.1051464 0.23306087 1.7433065 1.3863573 0.9541321 -0.3922671 -1.4099578 0.5905832 2.123254 -2.7931068 1.0419339 -2.3085923 -0.8879409 -1.2259104 -2.5510988 1.104518 -3.6034112 -0.062937155 0.26853442 -0.10489784 -0.074595585 0.45128393 0.5174392 0.79662573 1.5954516 3.3378408 2.4185386 -2.7146618 1.2422564 1.1470212 -0.7766374 -0.7455293 -2.2548022 -1.479589 -0.7165292 1.96469 1.5876503 -2.6410646 0.4740558 0.19699462 1.3522271 -1.1343062 1.4584836 -0.594905 2.375747 -1.7792752 -0.33965474 -2.246359 0.46532297 0.43021426 0.42444882 1.4169304	4-methyl-pyrazole-3-carboxylic acid is a memebr of the class of pyrazoles that is 1H-pyrazole with methyl and carboxylic acid group substituents at positions 4 and 3 respectively. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a hydride of a 1H-pyrazole.
72348	1.3284017 2.6886377 0.65750754 -6.2293143 1.8615532 -3.8976083 -1.5283769 5.430322 -4.561937 2.619646 3.4686706 -6.4430985 1.504171 -4.2993193 -1.5489528 -4.451213 -0.53228647 3.2292123 -7.0064125 0.6746942 -4.806116 -4.6602597 -0.37122345 -10.883543 -1.2329427 6.1726065 2.2449667 5.2652082 -4.9319997 -5.813979 0.0074528456 -4.144354 0.35349458 5.893306 3.739765 5.4580793 -3.1288872 11.433452 -0.823326 7.728309 -3.2533307 -5.635101 -0.10993326 -1.3402828 -8.572389 0.10582327 -1.7621673 2.2646432 -0.9256662 5.4553194 5.35257 3.237567 4.3403897 5.46274 3.7498643 -4.7898574 2.3653765 -1.0300267 0.7380628 -2.907117 -0.8323401 -7.4426994 2.3804266 8.637881 3.2783763 0.7912763 0.13038045 -0.65421414 2.3263228 -0.72472 0.4861552 -0.4037755 -4.384498 4.263004 -1.8661757 -0.7650777 -1.1901393 2.8730316 0.7800209 1.2955217 -5.6413703 -3.5769644 -0.7797065 5.930701 2.5641732 -1.2511722 0.9343824 2.8657837 8.047921 -3.9734528 1.5437541 5.347362 3.7011907 1.393532 1.127701 -0.6618218 1.5836227 -1.2157816 2.9369094 4.743634 3.716473 3.4119046 -4.397025 -0.9822774 -5.7798147 3.3387983 0.08940984 0.46882623 1.8289118 7.162391 -4.234775 3.8059196 -6.106552 -1.1382653 0.82142663 -1.395048 0.03781277 3.7088563 2.913345 7.361402 7.7231464 2.139726 -5.1755285 -1.1033765 2.6053045 -9.696954 5.705473 7.589584 0.8434004 4.9202614 8.893407 -4.227068 -3.3069413 3.851531 5.4683914 -1.926943 2.7712033 2.0359006 12.229138 -0.031739958 -4.3426685 0.30922627 0.59111536 4.8876104 8.4257345 -11.831223 -4.1892843 7.968257 -6.17189 1.5509707 2.9283302 -0.7943919 -4.9680104 2.431113 -4.0096684 2.1875138 6.326761 7.769435 11.017404 -1.1893216 -9.443545 1.296165 -4.881109 -5.6891165 5.4768333 -1.1818126 5.8278456 7.0844336 -4.97668 4.7312717 2.218206 5.883943 0.20186472 1.420733 -1.5129329 -0.74053955 10.731697 5.266118 -9.855116 -9.995911 2.749004 0.116733894 -4.3547144 2.514927 6.4152126 4.122245 -2.5199883 0.51021963 3.3204806 7.0048065 3.362401 9.046057 -1.7630788 -0.9405421 -1.5717459 0.95933884 1.8496422 5.8487597 4.1185164 0.15961975 -6.3262315 -1.2286927 2.5272465 4.095599 -0.7364703 -5.877919 1.6819501 1.4919214 0.6613287 1.820069 -2.4481483 0.08918944 3.9952128 -6.8301573 2.3675942 -0.6565762 -7.5002604 -2.4362025 6.0952673 -2.081206 -2.2509267 5.861653 -5.002056 4.3955526 -12.743612 1.9446919 -3.0310373 2.0438972 -6.048456 4.804215 -0.6649703 1.0384041 -6.1753116 -4.283699 0.6879636 1.4572403 7.9909215 0.59536713 -2.9664059 1.3011308 0.37913913 -1.8492273 1.5583326 -0.9250454 2.3981714 0.41238958 2.427299 -2.0837905 -3.9213107 4.7864776 6.5473695 -0.4622671 -1.6403568 1.4892688 -0.20483355 -2.3780544 6.058969 -5.1029773 -4.4367113 -4.3595285 1.491954 -6.106442 -1.0735787 -2.8322856 3.1831794 0.053074628 1.0628657 -4.107366 6.3204803 -3.0978673 -4.297494 -1.9912666 3.1764019 3.3816023 1.1980995 5.873093 -4.1928434 -2.8666549 3.5518599 -3.0416625 -5.17495 -0.1013228 -0.67187166 -2.0637856 6.673232 2.2241566 1.4481797 0.007897871 5.4549065 2.5191975 8.723167 0.097935244 5.3334517 0.11695333 1.6778516 -7.1850615 4.5579815 -0.19964013 4.843156 4.8160105	N-myristoylglycine is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has a role as a human urinary metabolite and a human blood serum metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetradecanoic acid. It is a conjugate acid of a N-myristoylglycinate.
86289221	-7.14381 34.183365 13.389162 -6.1686907 -1.3509104 -68.88411 4.5088606 1.8920105 36.674526 14.507865 2.0449421 -16.939533 -34.127686 21.423912 14.322511 -7.0991116 19.126102 -24.714998 -84.86215 42.13338 -24.013683 -52.286324 -40.826523 -19.322762 -30.663298 10.159997 9.421451 25.32008 3.084502 -21.236126 10.575772 -11.688432 6.7500362 31.481382 59.372456 2.0371802 -16.997389 39.046288 2.0643082 -0.16825518 -38.52003 14.677549 -5.8271255 -1.0593411 -14.77863 -1.0227015 -4.40171 26.25807 -7.9931536 69.39703 26.605564 -11.0842285 32.481663 6.7250867 46.980682 2.1173882 -9.09861 35.643578 -15.175461 -11.80272 14.858834 -27.54852 8.621557 29.398415 -21.137257 -3.0391684 20.366747 13.026026 -0.08419225 -20.88207 0.5293556 18.82037 -36.27604 14.574806 -0.25788963 -18.25593 -55.010315 41.3359 -0.0535703 13.120016 -34.597233 -24.703058 -15.078318 11.659754 20.929214 -12.052973 32.411434 12.50463 35.3427 -11.372885 -3.0790825 -4.1956806 -3.419737 10.24878 -8.001475 -10.389953 27.19329 6.4680114 0.02101253 -10.139425 36.187572 -1.735692 -46.724583 -6.435525 29.552275 11.836056 -6.0713077 7.681698 5.3855653 20.070198 -26.265259 16.416471 9.962255 -5.9901204 53.367012 -31.106398 -19.399714 17.37403 35.681377 27.102005 29.140532 15.392328 -46.768185 -10.559194 22.760012 -65.525696 54.850925 33.59328 -41.30159 28.01896 2.8902183 14.10741 -45.80518 56.59 75.881 12.342168 16.886295 -9.4280205 59.228954 45.245457 -27.99918 -2.5730023 11.574731 19.180418 74.77785 -34.504704 -25.591948 58.989403 -42.91475 8.002225 28.402 17.728626 -35.750744 12.580675 0.19168702 23.059875 67.25336 40.523415 65.69051 -16.407072 -60.635914 0.016638812 -33.492104 -2.3503003 19.383587 -10.334542 96.70643 22.152214 -37.946575 1.263452 26.388466 37.58137 29.401829 -12.428233 -13.3484 2.302475 52.29353 47.046284 -13.753541 -9.523209 -35.579556 3.444025 -36.582237 3.4611456 9.147354 -8.34421 12.010252 -23.409025 16.398853 -0.3475527 24.95951 23.567038 9.343276 19.880943 2.9288926 26.27786 12.413885 4.8874435 6.844971 6.936058 1.2300141 -3.5970697 22.823088 48.045364 22.641672 -3.1633341 -6.619545 -0.49085957 -0.5283833 29.38116 10.922582 -8.955787 -26.300888 -13.684044 -14.806637 27.442907 -9.199728 0.90344375 20.64934 -17.462362 -7.6566358 -3.682566 -2.1340475 36.57052 -22.628345 -33.67499 -32.926407 15.713601 11.276865 18.991549 0.9939699 12.029283 6.842616 3.1002657 -3.023903 2.332574 38.64408 -0.5505959 -48.687122 -25.160835 -8.052692 -3.5375984 -1.2475203 -8.48385 34.55185 4.2058086 1.031845 -22.932417 -9.603493 -5.782044 17.283875 11.223669 -19.438875 20.512718 21.343029 24.47763 2.2790813 -52.209293 -19.604963 14.468666 -23.605219 -23.628336 10.782203 -4.5604835 12.15167 -15.854006 25.560469 15.987583 34.405956 -12.283905 4.6025906 5.3217683 0.0328414 -1.1140076 55.90511 51.45878 -7.599564 -27.409857 21.331303 21.146751 2.6747837 -10.051006 6.1018887 2.2148304 36.651844 -32.34304 -22.7357 -10.623823 41.69502 8.614663 19.066242 -25.768295 62.716465 -10.77873 12.425762 -55.146854 -12.066312 -14.370733 30.812904 16.787344	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched oligosaccharide phosphate comprising two D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino octasaccharide.
10405997	0.20905249 2.9689147 -3.8597035 -7.3338304 -4.8104525 -3.4169948 -4.2160373 4.1669044 -2.5538733 5.7239428 9.100676 -7.554506 6.1615086 10.35288 5.8145046 -5.0518503 7.8019457 -0.521953 -14.322976 -3.0912406 -0.08513951 -6.7713675 -2.18693 -8.535606 -2.4844356 -2.5848658 3.418625 15.714664 -4.9371815 -4.4370975 -1.3405161 -0.56487566 3.835411 2.9526281 7.2817388 7.1508913 1.1848469 3.8910103 0.6508254 -0.79308814 4.4669504 -2.9729595 -0.059050575 -9.391527 -4.187421 2.692553 4.542062 -1.8263111 1.541399 6.757752 6.6092443 -3.3505893 7.068159 8.60485 2.8773186 0.06728582 -6.3741646 -4.5965137 -2.369289 -4.6514525 2.1730924 -4.696664 -0.16771314 7.9234023 -4.771192 2.3385851 3.0162191 0.3294107 5.017149 0.76796275 6.3579073 1.8084651 -8.257583 0.58309084 -3.2153413 -1.2335068 -7.7101965 6.000932 8.108587 0.87047976 -4.0451384 -2.535653 -1.7468896 3.0728073 1.3002796 -0.94067705 -0.42265925 -3.3900843 7.47474 -3.0729392 -2.7152371 0.8269143 6.918076 0.49296418 0.568707 1.7856199 4.6521535 1.0873075 -0.496297 -1.2825303 2.8924384 -6.4363565 -9.558622 -4.245737 -1.3140594 3.5315664 -0.9605557 -2.5654562 5.5449004 -0.2505388 -4.626538 1.2482243 -8.816092 -2.7404144 -0.10159776 -5.506459 -2.0053928 2.1249297 4.3416185 11.80916 7.751788 1.7148187 4.7421694 0.6000855 4.0614433 -13.481282 8.2364025 6.391178 -3.4975703 5.8310328 5.1912365 -0.77546436 -10.786459 2.851841 10.176942 0.9248568 -1.1828312 1.1396518 15.4105425 10.581842 -6.895014 -1.6686941 -3.5524697 7.2340226 7.348684 -19.036661 -2.7296205 1.9960093 -11.934727 1.279226 -0.88266057 -1.4177641 -18.229654 5.464753 1.9128975 -0.4875425 6.46033 8.787265 9.573389 -7.3735833 -11.335657 4.7571483 -1.6659492 -8.030947 5.436797 -1.9085336 3.996052 9.522927 -4.676075 -0.6420168 1.4687532 8.557832 2.3413243 1.4592035 -4.179618 -2.522256 9.569751 7.4407887 -4.7468767 -2.510493 2.8230631 -1.368584 -9.247486 -3.0250177 7.1771016 -0.6348933 -6.679095 1.7455962 0.28527087 2.5913255 2.8076687 9.149032 3.6626165 -2.1979501 -1.2970117 1.5590408 5.293951 -2.5844007 1.3993529 2.7831059 0.5019474 -2.9793093 4.246446 4.228013 -2.1677186 -1.1761514 1.8626664 -4.486741 5.233183 1.0014375 -5.4882865 6.0978312 1.0900283 -6.71995 4.101815 -2.9302878 3.452541 0.7566699 4.981307 -2.918564 0.22847101 4.3376737 -7.711146 3.7316682 -10.623992 3.721104 1.1608328 -0.38110715 0.04194486 -1.2755446 2.981234 4.8532124 -1.689117 -5.4462795 1.2780664 0.37289178 0.33307445 -4.3008065 -2.5853581 -6.4429064 -0.71346015 0.038781673 -1.2186961 -3.0971484 -0.74865425 2.5867105 0.36721298 1.4454075 -3.2507877 7.3336806 1.7808777 2.818797 2.0207925 1.390375 -0.3383084 -4.4465075 4.909429 -6.7359953 -0.5140339 -4.084176 -0.84088653 -10.082472 -5.8556466 1.3474658 -5.09327 6.7175174 3.9560385 3.6390731 3.1249602 1.4491875 -1.6574095 -3.0334492 3.2206922 7.735166 2.3086967 2.1301017 2.4488494 5.5699825 4.472893 -0.9093826 -13.507743 5.0464535 -8.142679 1.5983098 6.9441943 -4.127625 0.497366 -0.17303577 10.414227 5.9402943 5.664939 3.296338 6.925532 1.0933133 -0.7028257 -5.72495 2.148262 2.3901174 2.1655948 1.529175	Ilicicolin B is an ilicicolin that is 2,4-dihydroxy-6-methyl-benzaldehyde which is substituted at position 3 by a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group. It is an ilicicolin, a member of benzaldehydes and a member of resorcinols.
441774	-3.5033717 1.6989 -1.1898892 -3.5343335 0.7156217 -9.140301 -5.6552887 0.77769876 -0.8094905 0.5920935 9.691147 -10.023913 1.648608 14.876262 10.746396 2.0641277 6.8524656 0.25477883 -14.274851 6.1669893 -3.1127858 -7.7288566 3.8242726 -7.0849085 2.8774023 -0.047651604 -0.71470875 9.949481 -3.0403757 -1.0416402 0.2018741 -1.062673 5.394727 4.657236 -0.38580254 4.173027 -0.35306156 2.0584824 1.6264099 -3.3272257 -2.0882034 0.9163544 -1.8090422 -8.938733 4.949345 -2.5541713 9.3588705 -5.6830707 4.075285 10.366712 6.365165 -0.07663724 3.4396043 4.726564 -1.7263914 4.3624077 -9.096639 -2.7091334 -2.9847622 -2.1880527 -5.0936465 -4.768891 -2.8480473 2.7079654 0.26705697 -4.068398 1.8771328 2.1016755 -2.4070015 5.6696463 6.2000284 -1.9042169 -0.6349751 1.3198508 -4.0758915 -5.3583393 -8.629972 12.991545 10.324213 8.070107 1.4029856 -5.3939543 -1.1935837 -0.4878469 2.1071005 -1.590634 -1.7048333 -4.350173 12.852097 -4.3232145 -1.2149279 -8.511539 -0.305259 -0.8686249 3.8905091 2.494042 2.5059507 1.3229097 -5.963541 0.99430287 2.5311115 -9.800218 -9.941707 -3.3709972 6.3441954 1.3502398 -1.5239586 -4.3206477 3.7856297 -3.7417917 -6.2525473 -1.9061254 -3.028574 -0.1887068 9.637473 -5.4705358 1.1226321 -2.0447989 2.9128413 8.353195 6.1623607 0.12125905 -6.214388 -2.6720088 9.534416 -7.8141465 4.7286253 7.15217 -7.38263 1.4088748 1.3075144 1.5146086 -9.979903 -1.9386283 12.966538 7.6755476 -2.603902 -5.7536926 6.0297875 8.766132 -5.316958 -2.6372764 -3.2598214 4.8771963 11.985469 -9.180048 -1.9313211 -0.60363704 -7.2377405 1.7283943 10.134666 -2.806344 -17.010128 3.9272962 -4.512213 6.043619 8.039886 1.3188068 -1.4780515 -9.0926695 -3.620729 1.0426922 -0.46042225 -3.496447 11.111607 -4.18169 12.227827 4.8728104 -0.8965781 -5.954236 -0.14652361 3.4876623 7.859586 -3.2753732 2.6244857 -0.17428347 5.160366 1.5307689 -4.931505 4.014607 3.8634088 -3.2566004 -10.976306 -4.6202564 5.333454 -3.414174 -6.2104635 3.6321604 -0.555303 3.3643436 4.570033 -0.90168184 1.7910275 1.0237709 -8.6491995 -0.3052076 4.6161723 -4.136223 -1.7781835 -3.397059 3.880489 -8.933988 4.0074887 1.7628299 -1.8652985 -1.8332493 -2.6856098 -1.1261306 5.484672 2.4392784 -2.335906 7.6357355 -0.61071473 -0.99855816 4.2504673 0.12050658 -1.2380883 6.252244 -0.33953142 -4.469487 2.976741 -8.664284 -5.304086 -1.0326588 -6.0920486 -2.2856076 7.9191103 -3.7201383 1.2252256 -6.4830203 5.3916583 10.112725 2.9002435 -2.1226003 -5.0728884 -0.20794404 -3.6983728 2.026526 -0.26437685 -3.6699474 1.1952685 -6.6757617 -5.212576 0.09739174 3.5397038 -1.1053354 2.3423197 -1.4148 -1.4690114 2.270538 -0.37137276 7.0503907 4.2612844 2.8784783 -4.122503 -1.2322071 1.9959223 -7.3620205 1.9824001 -5.8869863 -0.3166926 -6.79696 -5.506853 4.856968 -8.651851 0.80070305 -0.32931137 1.4587556 0.27543828 6.098575 4.2664185 -4.140822 -1.2130121 13.593005 9.586927 -2.459198 5.392308 6.782545 4.2844133 -0.33431038 -9.63188 -7.2784395 -5.8463054 6.6114264 8.277686 -6.7081766 5.2245626 -0.82861865 7.7449164 1.7888478 0.3197078 0.87327284 7.2369523 -2.168378 2.7527175 -4.7358932 3.3886747 -4.489056 3.6629996 3.5873537	Petunidin is an anthocyanidin cation that is flavylium bearing five hydroxy substituents at positions 3, 3', 4', 5 and 7 as well as a methoxy substituent at position 5'. It has a role as a plant metabolite.
5353939	-0.68795145 2.8871446 -2.3173625 -2.3199217 -2.1169875 -7.7701855 -4.197007 1.604061 3.8198261 1.2224724 4.735161 -6.009478 -2.1051936 10.983464 5.8726554 -0.41253078 7.8940077 -0.7161681 -12.796172 6.3099003 -3.5569346 -8.567451 -1.7315944 -4.6281614 -0.7616169 -1.181806 -0.4874892 8.452885 -2.238597 -3.3767571 1.3865161 -1.2624094 3.796475 5.906737 5.7393613 2.6964502 -0.1466952 3.6515236 0.31600076 -1.7417964 -2.3546796 3.0953178 -0.7528704 -6.741944 2.8579352 -2.6716394 5.194601 -2.9983854 2.2197795 8.883007 5.6519046 -2.0846374 3.709217 3.5928118 1.2617917 3.1128943 -5.7128882 -2.0710423 -3.3875415 -1.8925421 -0.97638786 -4.347921 -1.8246825 4.528842 -2.2135222 -0.92932177 2.4908698 4.9528875 0.23983753 2.837312 2.1922715 -1.7840228 -3.2849095 0.14531529 -1.5423101 -5.235006 -8.523481 10.841267 6.7044806 7.7521553 -3.078477 -4.4287877 -0.044228673 2.4082286 2.7018085 -2.5548286 -1.3114624 -2.5584521 9.256197 -4.5116267 -1.5356952 -2.1917632 -0.85433817 0.99685174 0.34328383 1.4944094 1.906633 0.86134607 -1.5984324 -1.189831 1.696266 -8.595603 -8.095157 -0.8562689 5.3776264 2.5132916 -0.3823589 -4.5348997 -0.3201458 -0.8071757 -4.189038 0.5938035 -1.2484568 -0.3400919 7.330232 -5.0915794 0.1527344 -0.26962745 4.974133 7.4267945 4.481651 1.8774444 -4.421167 -3.1709137 6.7991633 -8.210165 8.72649 3.5141456 -7.295154 4.027965 3.1000485 2.632156 -9.650379 5.577426 12.418666 4.939372 0.48001894 -1.2339352 6.1254206 10.457111 -3.4009514 -3.4003162 -3.639813 4.5261955 8.668321 -5.228774 -2.5249994 4.4070396 -6.841053 -0.13779713 5.1331105 -1.2302657 -12.101144 3.085899 -3.407882 1.1124991 8.1074705 2.952276 2.4069903 -6.952122 -6.7890754 1.0561049 -2.0991528 -3.4889657 6.715494 -4.3985243 13.204058 6.040609 -5.4633236 -3.205731 2.0568943 5.7612495 5.252761 -1.1816928 -1.8627083 0.32210863 4.527964 4.3157244 -1.9620374 3.0686264 1.3465556 -2.206002 -8.741214 -2.1452625 2.5527985 -3.561622 -4.629599 2.902987 1.2501599 1.6119593 3.778321 1.4189583 1.2360101 2.144454 -4.125974 -0.95190746 3.2747183 -3.1856694 -0.790401 -0.28068784 0.23136827 -5.6261377 1.5151168 6.8964925 -0.6842522 -0.16806427 0.79849184 -1.9256768 3.0182018 3.3221173 -1.6305374 2.6951087 -1.2251271 -2.1253796 1.8763399 2.1913197 -0.1258333 2.9897563 -0.70953673 -2.9991288 0.50895727 -4.680792 -3.8563437 1.0540929 -4.6123056 -3.2002654 2.7619746 -1.4422289 2.6588488 -3.2046227 4.429492 6.3044553 2.503267 -1.3722854 -3.0085273 -0.2703439 0.4280026 1.0084138 -3.4999392 -3.9707146 -0.15232365 -5.3447986 -5.863649 0.116421804 2.955136 -1.6122744 3.7361693 -0.17790875 -1.8700684 -1.8398464 2.552217 4.305163 1.9100546 1.602549 -1.6140478 0.5331415 3.5760105 -7.186363 1.8150238 -4.080987 -2.3539104 -4.306102 -3.9662588 2.1356947 -5.955774 -0.055898324 0.5531068 0.9580466 2.488704 3.7404597 4.1490407 -3.4217856 0.53132486 8.648771 7.877139 -1.1067086 2.634953 2.2512794 0.96280056 -1.1789429 -9.402572 -3.441165 -3.071966 6.065278 4.4296145 -6.5626254 -0.14427581 -0.7300384 7.628904 2.1733327 0.949428 -2.060053 9.015403 -2.3822277 0.62862587 -7.16683 1.9899149 -3.1869156 2.2153888 4.8143473	7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1H,3H-pyrano[4,3-b]chromene-9-carboxylic acid is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is an organic heterotricyclic compound, a monocarboxylic acid, a member of catechols, a cyclic ketone and a cyclic ether.
64689	-1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593	Beta-D-glucose is d-Glucopyranose with beta configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-glucose.
173183	6.208099 4.8375096 -2.641521 -4.744571 -6.140871 -8.031908 -6.3104734 -1.8540584 0.19576629 9.038948 6.6525354 -10.033358 -1.2699054 12.28421 2.1707792 1.1111624 7.5824018 -4.59476 -9.045795 7.042194 -11.168659 -8.898291 -10.128142 -3.3286917 -11.475957 3.7448347 1.4239688 18.216663 -1.4472016 -6.790343 2.219328 1.7219381 -3.6645598 7.68118 13.702287 0.70698965 -3.2039812 3.8428981 -8.168173 1.9448457 -4.6802826 0.41667438 10.342533 -1.1774348 -2.771147 -5.085784 4.429642 -1.6281376 -1.6157198 7.96488 6.794278 -3.7300582 5.708763 -1.4694558 3.587782 6.3011928 3.5357096 6.9336457 -1.2247703 -1.4050515 5.376324 -10.789429 -1.8173798 13.271374 -3.988197 -2.3249972 3.9559572 5.774824 1.8088598 -4.74082 -5.764814 5.3760085 -7.831849 -2.2151518 4.1072407 -6.332521 -3.7359598 10.251297 4.094087 6.018709 -3.903842 0.16198198 -1.4457834 9.944236 4.246297 -9.093163 6.0592666 -4.5771346 16.247644 -6.115949 3.267815 -3.0021784 -3.2085254 1.8777364 -2.9418056 8.139951 -2.936894 3.145288 -5.387798 -0.06983505 1.0129356 -9.111573 -8.715648 0.82557195 5.415823 3.7548776 -9.822463 -6.4778924 -6.898576 8.964568 -9.770133 -0.022617549 2.0535884 0.30094153 5.9007645 -6.305697 -0.1670959 1.2516863 6.5128407 9.459457 4.852049 4.471271 -3.5953777 -0.78677547 7.4048333 -12.666744 11.790238 7.107723 -6.131658 7.7255383 7.978868 0.57381076 -10.765445 1.3762368 7.681117 1.4986823 4.610583 5.3891883 10.630194 5.6311736 -8.817496 0.9662343 0.35321197 5.9343953 0.6787074 -8.277824 -5.945714 4.5175047 -5.5393224 0.7207476 -5.2856607 -4.6620274 -8.409114 4.5149574 5.4928675 -4.3532724 4.9463935 5.6221194 6.9404874 -3.6974196 -6.7512903 2.4279926 -6.398555 -7.2092123 -11.985017 -1.9698228 7.796235 2.14589 -4.3631372 -2.4506586 -2.511419 6.7593193 -0.17361458 3.3347774 -3.8842525 -4.9670935 0.66472155 11.511956 -5.8607044 -2.1972969 -1.3868854 7.577759 -6.7062454 0.14487875 7.579717 1.0932724 -1.735566 1.2930503 4.1003475 6.9413767 7.7011614 8.927958 5.239499 -8.556261 3.2412348 0.99841225 7.209596 1.6605887 3.360355 3.765191 4.9026165 0.9071811 8.090528 8.558928 4.638396 5.3000116 3.506213 -0.89300597 2.4476216 5.21804 0.8968597 -3.785164 -6.803764 -5.5484157 0.4514478 4.797275 1.1406362 -2.9941676 -0.9517019 -0.059471503 4.7724004 -7.3103743 -4.2990437 0.21597667 -1.6645066 -7.300743 -4.9510136 1.7609545 -2.0995216 8.664658 0.30085877 -0.1298261 4.0695257 -3.0733757 5.6506495 2.7363126 4.97875 0.7493659 0.15136218 -8.647357 -7.6624417 -0.10400751 -1.7980074 1.6109653 -4.676692 0.9232535 -2.1471858 4.030711 -3.1458805 -6.2949724 3.8173523 1.8014386 -1.9386041 4.622327 -0.42877984 7.5630355 6.2427354 -3.0227594 0.6986652 4.5184546 -6.466965 2.8196108 -6.0561037 1.2895055 -4.615117 -1.8625888 3.0301824 -2.5240111 5.8691735 -2.0236394 -2.0571198 -4.0870285 -5.8900075 6.3820696 9.545506 -2.868164 -0.20758784 -1.1515026 -1.1395643 -8.207106 -10.784779 -2.0104496 0.078993455 2.910205 3.3657176 -7.425665 -13.106987 -1.2457787 10.480099 4.241634 3.793576 0.21874648 13.3422 -3.7521214 -6.0522738 -13.770125 -0.36067444 -3.125985 1.0695087 4.804137	Campesterol is a member of phytosterols, a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a mouse metabolite. It derives from a hydride of a campestane.
25244622	2.7790585 5.8611407 1.1465966 -5.156475 -3.8650777 -11.548746 -2.2870474 1.3259379 1.8502007 4.5294104 8.942786 -5.5597987 0.74157125 6.2763295 4.3394904 0.8515398 6.852659 -1.4136057 -12.580029 7.65996 -3.741153 -10.723734 -3.6108334 -5.4723315 -3.403211 0.015029132 4.39576 9.719793 -1.7196822 -4.2427745 -0.37342015 -3.640245 1.5003657 5.448776 7.9002533 2.0039234 0.7551933 5.7404246 0.4283008 1.4517134 -6.0418615 4.398811 3.5399437 -3.4766111 0.288617 0.7260918 3.2897978 -0.6969459 -2.7264156 6.6529217 8.118737 -1.7014507 1.5694945 2.1809962 2.4001055 3.1642303 -5.2835803 4.213462 -1.736122 -0.38075924 2.115355 -2.1633363 -1.9617052 6.631833 -4.158684 -0.67295074 2.612254 1.684291 0.7666679 -2.9737797 2.7778978 0.9373006 -6.4402256 0.790083 -1.3801944 -4.1333137 -9.427266 9.267139 5.6324525 7.1611094 -3.007858 -6.5328436 -1.5537156 2.3107994 2.1277285 -4.211476 -1.4872768 -1.6058806 7.256746 -2.6572301 0.6607855 -3.24212 -0.9083848 2.7553864 -1.1162148 1.2859067 4.574224 -1.1667845 -7.2897754 -2.5239305 4.682111 -5.364531 -8.536987 -2.1973286 4.454938 2.6130197 -2.8204043 -5.728252 0.9672021 2.2322087 -4.422956 -0.17952293 -0.13575761 -1.0511461 10.589228 -4.3140607 0.19792283 2.580834 4.506052 5.7148557 4.212262 -0.9989806 -5.472735 -3.5893967 6.935604 -9.650918 5.9209576 7.2846184 -5.8909893 4.002782 0.6776511 1.2997687 -12.44537 2.8374412 11.802597 4.788139 1.3015082 -4.7391415 9.024212 8.379033 -1.5388896 0.3692632 -0.7853119 3.1594696 10.539192 -9.549923 -5.2478795 5.555542 -3.4486542 1.2723067 3.777213 1.0667391 -10.42364 1.6690361 0.6503277 4.1442423 7.5927286 4.0139546 5.142801 -5.841584 -8.600953 0.35271022 -1.8521086 -1.463609 3.0929031 -3.7369394 14.402052 6.273907 -7.705109 -3.5872822 1.4045454 6.158405 5.531387 -0.022724643 -0.16507857 0.74376404 6.8415866 4.88828 -2.5874841 2.162948 1.1498549 -2.5019758 -11.108406 -0.3288308 1.9539884 -2.6292782 -5.0070143 -0.65357697 -0.5027296 0.50929505 7.2063785 3.83341 3.4262633 -0.20115599 -2.0689957 4.460052 8.50417 -0.7415613 1.0189712 0.84912825 0.2775786 -2.839943 3.9327018 6.1039677 1.8255976 -0.8263152 2.9002666 -1.9265307 6.0384455 4.668861 1.0505372 2.0301929 -1.8875271 -2.8339815 3.7509904 0.9546437 -1.970473 -1.639427 1.5966834 -1.4814701 1.8440955 -1.886118 -6.366975 3.4687824 -6.0674243 -2.7633414 -0.558655 2.852845 1.4656662 -0.11757261 4.9366274 6.6976604 1.3607914 -1.1610494 -2.9676409 -0.14601348 1.0634391 -0.93891543 -4.99314 -6.22523 -0.0658333 -2.3828392 -3.3375614 0.664551 2.6831887 -1.6237737 -2.0323174 0.6376794 -3.2974153 -0.114979 4.0936007 4.5155997 -1.9947796 2.8321884 -0.6080999 2.2340846 2.3530073 -6.483206 0.6509725 -1.8620135 -2.9503908 -5.546016 -3.8093681 -0.2331965 -4.666427 -0.19151454 4.0097795 1.2503344 4.434114 -0.20432904 2.0771613 -0.7978382 0.13507184 8.176943 5.961205 1.2477256 2.1057734 1.9182531 1.1239219 -0.16359839 -6.9867673 -3.4100416 -3.287655 3.060656 3.5380573 -6.0721884 0.6286497 -2.431748 5.3103886 2.7078 3.5955927 -3.725783 9.688146 0.17196584 -0.51127774 -9.006382 1.9055544 -3.4617488 5.906004 4.86896	Trans-5-O-caffeoyl-D-quinate is a hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a trans-5-O-caffeoyl-D-quinic acid.
86289294	-6.236999 19.183708 8.867483 -3.2206197 -0.89341044 -42.506496 2.8541534 -1.0241365 23.451239 7.7017446 -1.0619376 -10.8975725 -21.76772 14.578946 9.499013 -4.524695 10.382216 -16.676626 -52.202976 24.654285 -13.8799515 -30.822676 -23.371334 -11.6718445 -18.66715 6.6340723 5.725689 13.3503275 3.59775 -12.283378 6.6006293 -6.401693 4.8044996 18.556791 36.625977 0.5615872 -10.811393 22.00492 2.8273106 0.10454751 -23.986443 6.9367604 -4.7875857 0.99037147 -7.390058 -0.55001074 -2.9033725 16.46945 -4.234834 45.23528 15.0199 -5.9275727 20.353495 2.4880633 29.736866 1.2350266 -6.22157 22.038952 -8.037586 -5.306906 8.5505295 -17.159502 3.8834305 14.444061 -12.288206 -1.8281906 11.5874605 8.926156 -2.388183 -14.845429 0.64940214 11.387204 -19.011337 8.365146 -0.28933427 -12.719611 -33.56553 24.807322 -1.2181695 6.002319 -20.04788 -15.249164 -9.518211 6.078609 12.771523 -5.856047 20.612503 6.912789 19.368143 -6.929249 -1.7976689 -3.8973808 -2.2981365 5.524411 -2.459837 -7.936032 15.946148 6.714909 -0.5633958 -6.9495187 20.871239 -1.9811977 -28.840858 -2.9824364 20.392666 8.103828 -3.4894478 7.7786236 3.4640183 8.527662 -14.947 11.03858 8.255164 -4.944913 31.401758 -19.915922 -12.253346 11.40018 22.26329 16.19453 18.439783 8.55817 -26.863089 -7.7268777 12.642179 -39.59093 32.3075 19.244938 -26.961138 15.4953165 0.09833765 8.838443 -25.580568 33.03291 45.857956 8.032559 9.879935 -7.1182294 33.588036 27.03989 -18.212431 -0.82896894 9.318532 10.376203 46.13035 -17.540705 -15.289148 33.126694 -25.60215 4.337959 18.114025 9.470507 -21.118004 8.2788315 0.29791117 12.771294 40.076466 22.332676 39.849037 -9.883637 -36.711933 1.5298716 -17.604763 -1.4464681 12.4967985 -4.8132696 58.778473 12.746615 -20.665733 1.0817488 15.472714 22.666204 17.049082 -6.579526 -7.6495566 3.2817822 28.669825 28.009052 -8.145001 -4.1241913 -23.200153 2.5719395 -21.989614 1.6138415 3.5390842 -7.679116 8.554194 -15.669539 9.526903 -0.24708727 13.778936 12.777827 4.6082077 14.534766 2.317623 16.25424 6.01081 3.3105597 4.521692 4.151431 3.8263063 -1.6052347 12.932889 28.042667 13.163255 -2.5387268 -5.405475 -0.52307934 -1.0319679 16.360945 6.9884415 -4.557355 -16.296188 -7.2264323 -10.949048 17.24351 -4.942233 1.3977857 11.592258 -13.363556 -4.129517 -2.991739 0.042070076 22.449604 -11.331579 -21.107632 -19.684944 8.124953 8.065017 10.4647 1.0315373 6.0062275 6.0893345 3.3112333 -2.4532995 0.59530246 23.283693 0.05909523 -29.61502 -14.290401 -7.5212164 -4.3252335 -1.6164448 -4.833605 21.489426 5.302334 1.5042073 -14.792689 -5.914802 -3.6559956 9.30854 7.7045555 -13.499145 13.239381 14.898563 15.788279 1.1295435 -31.42552 -13.576282 9.605289 -14.925941 -13.593007 7.3939424 -1.2234809 5.2020335 -8.546168 15.596835 10.109279 21.095634 -5.5852222 3.0286055 1.7993966 -1.4086013 0.4297167 33.683834 32.819347 -3.3004801 -15.152336 14.872484 13.117597 1.6901999 -5.0861616 5.082032 1.2998853 22.924177 -18.168522 -15.122727 -7.166102 26.24243 7.16046 9.25067 -13.464073 38.3072 -5.8619456 7.9399796 -32.650257 -6.1659846 -9.725236 18.406097 8.608572	Alpha-D-GlcpNAc-(1->2)-[alpha-D-Glcp-(1->3)]-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino pentasaccharide comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues, with linkages as shown.
7009432	1.3156838 2.149901 -1.6701828 0.0028493702 -1.948235 -1.4439952 -1.5171536 -0.49970844 -1.4693028 0.5231255 0.13234888 -1.6018562 -0.70103633 -0.74956113 -2.1853073 1.4973418 2.55554 0.6710397 -1.2789372 2.706322 -3.019866 -0.18274894 -0.93526703 -3.0181057 -1.5955665 1.222216 -0.062331747 1.2359513 -1.0226021 0.8359807 0.16463313 1.3343741 2.5306654 3.1157286 2.304905 -0.6402091 -1.5451833 -0.49735817 0.51744425 0.5618588 -1.2862842 1.2397193 -0.66752833 0.38578022 -0.11443879 0.15123121 -0.61323714 0.04019873 -0.42989448 0.97594726 -0.025546461 -1.0265131 0.12491959 0.27082875 0.4306565 1.4170456 0.86686057 0.6276683 -3.036357 -0.13182989 0.24288164 0.626235 0.9000263 2.2220922 -1.904228 0.44048837 -0.22692992 3.23984 -0.21599156 -1.6049881 0.16737401 4.443673 -3.2794054 -3.3331697 0.9159899 -2.472732 -1.7425517 1.9066378 3.2027183 2.428575 -1.6646233 -2.9194791 -1.2860932 3.4405758 2.8783295 -2.0748165 0.7279395 0.24411744 3.8800604 -1.7991582 -0.2287043 0.13392854 -2.0951378 2.680652 -2.871964 2.1660185 -1.9906892 -1.9766816 -1.2622751 -0.45031863 2.2659228 -3.2381508 -3.0321043 -1.6641198 3.9831831 -1.1391413 -0.9654044 -1.4418403 -2.0701087 3.493455 -0.5196981 -0.7719928 -0.4714412 0.85057807 4.093692 -4.4444413 1.0179646 0.97194517 2.082325 2.0162683 -0.47675464 -0.16354918 -3.8770404 -2.0935655 3.2043042 -3.608625 5.7851944 1.7947164 0.43371296 2.8168721 2.2703185 -0.23831332 -4.756454 4.030365 4.9461293 0.4856568 2.152771 0.33047235 3.091251 3.0733273 -0.6736174 -2.627058 1.6122009 3.9686644 1.8541819 -0.85319614 -1.525178 4.0150423 -1.9366719 1.2027675 -1.144961 1.5645121 -1.7940621 -1.9575925 -0.11009497 -1.6279644 4.26517 0.36916083 2.0241003 -3.0254717 -3.2758014 -0.6580299 -4.3506117 -0.6890205 -0.94349873 -3.057595 4.5761094 1.6159391 -0.8881539 -1.3256736 -3.0229344 0.14355338 2.2909935 -1.1513512 1.4555695 -0.64886296 -0.52732366 3.917937 -0.3429028 0.6262305 0.42169344 0.009142645 -1.8589771 0.32884854 3.6724725 -2.2522042 0.14967807 -0.5109792 1.0911813 0.46279016 4.904983 2.3408775 2.1035442 -1.8229842 -3.1924098 1.0566102 1.8418682 -0.045663644 -0.17042461 -0.2771965 0.6327078 -1.5771167 1.9105797 2.006503 0.21096696 1.6799053 1.1276091 1.4855313 -1.1062169 3.1039884 1.7941827 1.0393183 0.4408713 0.23631011 4.5955787 1.4389386 0.3949844 -3.0318031 -2.0342207 0.7752356 2.95598 -2.0332303 -2.0797875 -1.3275057 -2.403901 -1.9276654 -0.2900318 -2.2687016 -2.2193768 0.84038806 -2.6660745 0.025043137 -0.3677239 -0.64736694 0.63266593 2.4289868 1.5044526 1.2547323 0.8430376 -0.4531303 1.9151335 -2.9407341 -2.6892023 1.0325615 -2.254383 -2.0759506 1.8385274 2.1277802 -0.54378194 0.9002954 3.2349312 0.8362736 -0.49852908 1.5810019 -1.5566039 3.1705399 3.5096362 -5.718584 1.6799932 -1.1221987 -4.150631 -0.87115675 -2.219236 0.6646132 -3.8588417 -1.2298408 -0.2673215 0.8601611 3.4018307 0.7099048 -1.5343281 0.9575421 -0.14187345 1.1491385 2.0031686 -2.360781 -0.93750364 -1.7179471 -2.4134655 -1.108059 -3.2537692 -2.2628038 -1.6700361 -0.48176396 0.48338342 -3.6416812 -1.0302106 -0.11648669 1.8291754 -1.6205034 1.6403738 -3.6351714 3.5326219 -0.3686614 -0.3178649 -3.040864 1.2510467 -1.7940538 0.99564815 1.2757146	(S)-piperazine-2-carboxamide is a piperazine-2-carboxamide having (S)-configuration. It is a conjugate base of a (S)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (R)-piperazine-2-carboxamide.
6014	-0.7514933 6.962584 -3.9011495 -1.6405674 1.2700032 -4.927815 -8.314332 1.1352669 -7.752295 3.5619657 5.5554147 -5.736015 0.6448562 7.9463873 5.035866 -1.101857 1.7104783 1.7415473 -7.8430157 4.3946047 -3.7198515 0.10741669 -0.4936361 -5.030832 -0.40620998 0.370326 -2.256753 6.441666 -0.54981893 -8.782868 -0.49573988 -0.9648255 -0.7966701 3.5976763 1.4086635 2.6280236 1.4404751 3.8743734 -3.5543547 -0.5005088 -3.1593874 0.9398401 5.4652834 -2.7620485 -2.208097 -0.7201317 7.0951147 -5.0165715 1.0576644 -1.2654854 5.339816 -1.6291091 4.4137306 -0.89195824 -3.5944602 -0.55807745 -1.03469 -4.3115325 -4.9482946 -1.9957039 -2.2734096 0.02239734 0.5600308 5.7045736 -1.9180646 1.389375 -1.6869891 -1.272357 -3.2144153 0.28606096 -0.26903248 3.1113386 -2.0966506 0.060436323 -2.1421711 -2.2286205 -1.9371866 5.0663066 6.662664 6.978546 4.1442456 -0.54257905 1.3503824 3.0251503 -1.7344035 -0.623789 3.8956747 -1.0569106 8.0478945 -1.6236262 -1.5333463 -5.3038845 -1.0371639 0.5649792 -0.17219931 4.2102094 -3.8321745 0.85841656 -4.080193 1.15013 -2.7590852 -5.107381 -2.0539572 0.039281383 0.69921243 2.281114 0.14793447 -3.381305 -0.66044164 3.1911945 -2.9733775 -5.1738596 -7.4710875 -5.181918 5.1105175 -2.453867 2.2472506 4.4634547 -2.916232 6.0335436 2.1979916 -1.6096972 -3.3792613 2.2936537 7.057804 -9.02695 6.115052 6.206327 2.685777 2.603431 6.684765 -2.9815037 -8.816418 2.9918294 3.861746 2.7381694 -1.9311541 -4.2512274 -0.26041502 1.2207954 -4.691017 2.4209776 1.9090807 0.7412497 9.453756 -5.0021453 -0.87782574 2.641465 -5.260544 1.9303505 8.231766 -7.8395224 -9.061037 2.4852304 -2.0951042 -3.5593812 0.20580518 -0.32928026 1.7720739 -6.432764 1.117799 -0.5775246 -8.415422 -2.890947 1.6107199 -1.7816496 10.165052 6.070166 -0.33405486 -1.2574501 -0.66556823 -0.5305024 6.0769396 2.3676887 4.572353 -5.455431 4.5529103 1.606657 -9.266223 -0.21444133 7.5362234 0.54619294 -4.0470037 -2.746901 3.8039744 -0.25245833 -7.2179856 6.901698 -4.217559 0.087787494 9.286365 -1.350918 -0.23742072 -2.349744 -2.4059258 -3.173892 1.8950961 -0.36049336 -0.67461276 1.7128905 5.5034223 -8.433027 0.8045839 -1.0045033 2.7928848 0.25832385 0.9569403 -3.5237238 3.8229692 1.093819 0.5718239 6.7065687 3.6899772 3.2946618 4.5799065 2.308692 -1.4444419 4.3945494 -2.9369092 -2.9803138 3.4692116 -9.710409 -4.840253 -5.8649683 -7.7880926 -0.22720736 4.9437914 -3.939045 1.3469771 -1.6676128 5.160079 8.872992 2.4720013 -1.2464416 -0.71591204 0.48063427 -4.4690804 0.77431273 -0.55618584 -1.4572121 0.5585698 -5.331918 -3.5840268 0.7557405 -3.0728772 -0.54508734 3.3913515 1.0968091 -5.2497597 3.1677885 3.6306047 7.8857317 5.4483676 -0.3547643 -3.7668245 -1.2643992 3.6303403 -1.47657 -1.363483 -6.6961784 1.8805418 -1.0135146 -5.8406887 1.9006203 -4.682352 -0.32357192 -0.91183805 0.24058701 1.5844412 5.500614 -0.00831731 -3.8280423 0.20511845 8.222632 10.920952 -5.0504937 1.755811 5.410806 -2.0113602 -3.7473378 -8.203484 -5.4312677 -4.7661023 6.928763 3.0988836 -0.5725597 5.1446867 -0.87226254 3.2471545 1.0292144 1.7211448 2.3449059 6.7676764 -4.9256353 2.352894 -4.768823 0.5726792 4.336625 3.1646976 0.99299705	Promethazine hydrochloride is the hydrochloride salt of promethazine. It has a role as an antipruritic drug, a H1-receptor antagonist, a local anaesthetic, an antiemetic, a sedative, an anti-allergic agent and an anticoronaviral agent. It contains a promethazine(1+).
45480636	4.752496 13.763719 1.9643406 -12.114438 6.648128 -10.338958 -6.001861 11.658641 -7.5873137 7.769233 16.698072 -14.483541 2.4973297 5.0050726 3.6434329 -11.143343 -2.2690897 4.1290717 -24.052713 4.2889233 -13.625424 -11.9736395 -7.6257105 -17.175253 -11.342237 12.331346 0.7082584 15.842435 -7.6157804 -15.484786 0.4605096 -7.557149 -0.25825834 11.227583 14.497939 11.912752 -4.036428 23.3691 -0.15175304 6.822206 -6.621277 -11.875359 -3.0301404 -5.301348 -17.137327 2.32945 6.3862133 -0.34143555 -2.6920168 7.199638 17.12439 1.6271914 13.491921 8.046258 12.042536 -10.519594 1.9691501 -2.088251 -4.6306815 -8.267828 0.4117088 -14.316931 6.114031 15.368388 3.6016433 4.4030924 3.185414 -2.5395546 3.8451424 -4.0821652 0.10313397 -1.0062538 -11.143915 7.523734 -3.8902044 4.787351 -9.833124 10.455002 6.4630127 8.281928 -10.162325 -5.300968 0.9797075 11.336587 1.0413294 -2.5265312 6.759385 4.853682 21.614735 -8.474836 -1.5583327 3.466031 8.990715 -4.1323957 -2.0239956 2.014273 6.696467 -1.7470499 4.739704 11.621264 8.505957 5.141903 -9.425012 -1.6920552 -10.764337 3.9506974 2.502642 -1.4420251 7.460278 17.822659 -14.676196 3.3684728 -15.306779 -4.003929 9.804953 2.9202654 -4.104779 5.8457484 10.379727 16.78299 19.749739 2.2093892 -16.359308 0.72744 10.525518 -29.420341 20.26962 20.791157 -0.7875382 13.814129 17.448196 -9.49622 -12.087088 8.797369 15.156907 -0.7749878 6.7500043 -2.1795774 24.334473 4.2610965 -6.702317 1.7251613 3.203903 11.466549 21.964527 -23.034893 -6.7956915 22.094404 -17.736374 0.01783353 11.333082 -2.0864372 -19.870255 4.8609414 -9.631732 4.845779 9.629454 17.296026 21.018866 -6.08334 -12.508375 5.7652645 -14.810881 -10.779877 16.938992 -5.768451 14.774882 16.373865 -9.224869 9.059519 6.9847326 13.407998 4.809231 -0.5061519 -0.5207013 -2.7706695 25.785738 7.554294 -14.025898 -16.941376 2.8510923 2.639929 -8.640461 -3.9235682 11.6373415 7.856692 -8.110407 3.467547 6.011443 10.28461 12.482822 19.00933 -4.3443875 -3.9853218 -2.4725592 0.5739248 1.5504782 7.138954 7.0246506 0.94669676 -7.9804726 -6.753461 7.0019255 8.279173 5.421276 -5.4759865 0.7103672 -2.947474 7.3514967 4.6224923 -6.357779 3.4617476 7.0281754 -7.5147433 0.8193016 3.7940001 -7.2773485 4.8029137 12.942384 -3.0007155 -1.4991266 0.122326076 -10.261553 4.2674804 -25.885975 -1.5936345 -3.89058 -4.783444 -2.9322248 7.1620507 1.4283895 9.041966 -5.410807 -8.62461 3.8486197 -0.4323311 14.116552 0.36582124 -5.5058 -0.15794505 1.8382546 -8.069487 1.5365916 -6.0174217 6.8458486 2.9577014 3.9517424 -3.256566 -7.385241 9.857207 8.982794 5.0869255 8.796505 4.6914864 -0.48016745 -3.1997104 9.768995 -11.798829 -8.877206 -12.107479 5.38023 -8.82238 -5.5899158 -3.81348 8.94676 -0.2439101 2.726529 -6.0645404 13.313835 -3.1080792 -6.471114 -1.7450352 6.985731 4.884197 13.165815 10.860704 -0.72701985 -4.4820905 9.211179 -5.809516 -5.7984376 -6.1354446 -6.49991 3.8086154 17.13699 1.8108577 3.033586 -1.985963 9.5345745 4.099889 15.547751 4.8019924 11.806003 -6.7569222 9.462369 -11.80817 1.9244183 6.6814322 5.489218 6.683762	N-{6-[(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]hexanoyl}sphingosylphosphocholine is a phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.
53355241	2.2269602 8.332801 -4.822231 -1.8073295 -8.397188 -11.73631 -8.420799 -2.4842305 3.61627 10.042836 7.2207465 -7.2729726 -2.1941857 14.673062 3.129705 1.1743778 9.930071 -2.231763 -16.803883 8.195373 -9.7453 -13.781122 -11.313084 -1.2300959 -9.459122 1.9783745 -0.10928321 18.67926 0.39785624 -8.489758 2.983401 -2.746591 -2.5847883 7.3844023 13.277167 0.4891025 -2.8554027 6.121969 -6.5426836 -0.9097931 -5.66595 6.4648395 9.407626 -6.278841 -1.3863276 -8.7907295 3.4427235 -1.2599976 -3.1464953 9.687961 11.156768 -5.0212646 7.67775 0.53692526 4.26015 5.465258 0.49547222 6.0672646 -3.350133 -0.10739297 7.3314 -7.6842813 -3.5230186 11.577118 -4.4615355 -1.2266037 8.097949 7.600659 4.156044 -3.2981946 -6.050504 3.9644284 -9.377387 -0.5090864 5.1075993 -7.0935893 -6.370624 13.314067 5.4291773 8.505582 -5.160455 -2.6706529 -0.22373946 8.9061365 4.266668 -10.66974 8.118708 -4.308565 18.585842 -7.0898285 2.6066904 -2.7602944 -2.565377 1.9404062 -5.665498 8.447472 1.3291365 2.4198377 -3.4324412 -3.4408326 1.8302824 -11.105969 -12.570072 -1.0469911 8.101698 3.5423558 -6.1014967 -8.9459 -7.410246 9.915435 -10.062158 -1.2960236 1.2752082 -1.1248183 11.857657 -5.847576 -1.6539258 1.1021385 7.950217 7.4027324 2.9171827 2.5335987 -6.262171 -3.0381324 10.173002 -15.90191 14.7827215 9.227366 -5.8098683 12.794376 8.0493765 3.8171835 -13.65759 4.6763844 15.3160715 3.3312297 6.9943075 5.383812 11.441877 10.991417 -6.353619 -0.15847293 -2.4411588 5.810606 4.4789577 -8.71837 -5.717016 6.422002 -6.5768876 -1.7280141 -2.4646897 -2.8070114 -13.37063 4.5088997 4.390303 -3.6564507 10.934569 5.3484006 7.9807754 -6.739618 -8.928568 2.6224291 -8.193919 -6.094361 -6.490254 -3.9565992 14.420069 4.3228736 -10.394268 -2.4884365 1.3903902 8.4489 3.9803014 3.1485467 -4.5892525 -5.8968096 4.352062 12.359823 -5.062412 1.9268653 -2.47514 7.02115 -11.837889 -1.9298434 5.3902206 -1.0429453 -3.9845514 5.479062 4.567334 4.1028304 8.010813 8.087202 6.7479343 -4.1972795 3.8969288 0.14835064 10.943609 2.2231252 2.0031683 4.825567 2.149448 -2.7516847 5.8366184 10.927132 5.586523 7.1344795 3.9444537 -2.3185802 2.557237 5.6542172 0.7949795 -1.1994168 -2.3264744 -6.62338 1.982338 5.382606 -0.51544416 -2.9986231 -1.2191957 0.6914579 5.1179247 -9.561373 -4.880274 2.659011 -3.2108266 -7.312787 -2.7068865 2.304631 -0.13320296 4.8018675 2.1719098 3.2078657 6.391365 -3.808289 3.13531 2.3530529 4.2732134 0.5987438 -3.266125 -11.034724 -7.008851 -2.0250044 -5.9809175 3.109357 -3.5018854 -3.2594788 1.2163852 4.0310555 -4.1305423 -7.970895 7.008998 2.7437203 -2.8607376 6.1791177 -0.8618025 6.9516964 6.130244 -3.8299053 1.0269762 3.1506064 -6.8636947 0.66313154 -5.9553704 1.2273929 -7.552699 -3.3098612 0.9240073 -3.472974 5.4598804 -0.823198 0.10282399 -4.2137036 -5.90199 6.52728 11.625212 -0.9051129 -1.6352341 -1.5623105 -0.7612058 -5.36359 -12.297999 -3.7249708 -0.6542091 7.3453174 4.6074867 -7.770438 -12.132091 -0.7918794 11.182895 4.5638256 1.7260507 -3.235905 17.21801 -3.4905581 -2.8628397 -14.689942 2.112984 -5.4861364 0.07113899 8.342931	Paraminabeolide C is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18, a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an acetate ester, an ergostanoid, a withanolide, a secondary alcohol, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
8141	1.7545033 1.255461 0.8066755 -2.102663 1.4552333 -0.4071613 -1.74576 1.716323 -3.4018717 1.57681 3.1608706 -3.9056592 1.0004559 -0.93923855 -0.89728504 -1.7512466 -0.5705029 1.4424953 -3.3641982 -0.8757397 -2.1888077 -1.3181242 1.2749116 -4.6210318 -0.40221053 2.1332989 -0.38566563 2.652612 -2.3166735 -2.5969121 0.69091415 -2.0094683 -0.9089992 2.3964067 2.2961402 2.165816 -1.9474796 4.995603 -0.5339937 2.8246152 -0.90531653 -3.5857985 0.050168507 -1.22458 -3.3487432 0.013266891 -0.67012334 0.86564493 0.9394051 2.3958042 2.3195302 1.4563733 1.9566517 2.445158 0.85976887 -2.6424472 1.3904836 -1.4115862 -0.028360978 -1.2796891 -0.9243518 -4.5485716 0.8824197 5.606725 3.2608788 0.39104462 -0.76141196 -1.3583479 0.98336 -0.5322876 -0.6328724 -1.95544 -2.155424 1.79433 -0.3140994 0.41522342 0.3956082 2.494307 0.3132246 -0.30310565 -1.9838383 -0.027813777 0.35244417 3.5083961 0.54012764 -0.10557686 1.4303885 0.32744274 4.765567 -2.4349291 1.4871317 3.037932 1.7291805 -0.88235545 0.67392933 0.30009443 0.68797606 0.33056164 3.2132573 2.6963055 1.6980493 1.7221725 -1.5338249 0.6148277 -3.4313154 2.8836126 1.3014306 0.7304279 0.48573843 3.7010708 -1.8592771 1.9746516 -3.047864 -1.3774992 0.13391657 -0.017874956 -0.29884243 2.0223248 2.7808003 2.9702747 4.419586 1.4853954 -2.090101 -0.4941853 1.2474713 -5.084295 2.4041886 3.4185553 1.2694535 2.5956807 4.602993 -2.582766 -2.212834 2.1765854 2.3507025 -0.44669628 2.0577893 1.5444523 4.753349 0.4217716 -2.7592425 0.6301123 -0.73202765 1.2416024 3.7376938 -5.1801863 -2.0405073 3.7020986 -2.5372694 1.23982 0.35485548 0.17021072 -2.8598313 1.5446075 -2.122168 0.6736393 1.8105068 3.7448072 5.2852707 -0.44303745 -3.5573065 0.6980716 -2.5582361 -2.8574786 3.2521152 0.55120575 1.9989417 3.6251988 -2.1085181 2.8020182 2.1635761 4.5449924 -0.9170482 1.174331 -1.2902682 0.25181317 4.9228983 2.2161126 -4.4551167 -5.181737 0.1895058 1.0813308 -1.4704177 0.7173499 3.2195725 1.3988903 -0.8421757 0.2559847 1.7528852 3.1849356 -0.07453557 4.870082 -1.2964345 0.20566732 0.3408457 0.1775111 0.32867736 2.46857 1.9887291 0.97659874 -1.6587796 -0.5805422 0.8391924 1.4625164 0.00087677315 -2.1805658 0.15790194 -0.04789971 -0.37728196 0.7082119 -2.4267664 -0.60920966 2.6121576 -3.4543805 0.32574642 -0.080996186 -2.424557 -1.2346869 2.4178927 -1.5716681 -1.8015493 2.1709752 -2.0128179 2.0002782 -6.7922544 1.0877916 -2.0386364 -0.61479396 -2.4784284 1.8908763 0.18051058 0.4781186 -1.5927538 -2.111326 0.47799197 0.63906735 4.036926 0.028251532 -1.5525131 0.48916864 -0.61455333 -0.82350916 2.2391763 -0.21852645 1.0845919 1.2701436 1.8642545 -0.78610617 -1.8079667 2.4645858 1.8689656 -0.53332365 -0.6913861 0.5448698 1.0620154 -1.3941735 2.029603 -1.8659955 -2.8765028 -2.0806904 1.0945544 -1.3956914 -1.4553125 -2.229116 2.5942132 0.4960854 0.12717152 -3.139541 3.3496997 -0.26896814 -1.1767102 -2.7408454 0.5814407 0.7819339 -0.39880627 3.0119321 -1.3790754 -0.8098533 3.5918665 -1.4750917 -2.0936856 -0.571961 -1.2021991 -0.21825519 3.4546673 2.0102098 1.2548295 -1.0482161 2.091325 2.2990265 3.4397926 1.5607789 2.778349 -0.57771707 1.4428144 -3.595514 1.5749842 0.066646636 0.7451869 2.1830027	Nonane is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
52929453	7.2466593 15.316741 4.3578916 -12.886551 1.4432476 -12.651377 -8.3624325 9.565598 -13.092181 10.840955 19.496788 -14.446263 5.935048 -2.6708496 -1.0265098 -7.7692018 3.8835871 13.603821 -22.672207 2.3486025 -7.773817 -5.3439035 0.15737037 -22.546223 -9.13079 12.762745 1.1747832 20.495523 -12.160235 -11.736239 1.183831 -10.091832 -5.076313 10.454007 21.099144 13.189797 -5.734106 25.805723 -2.4890623 12.034668 -2.5703278 -17.435158 -4.185884 -7.2882495 -21.203846 2.1781836 -2.2712796 5.9752502 -4.0372043 11.100371 18.197943 9.668779 13.742025 12.304303 10.308302 -14.788798 0.2904777 -1.5846474 -1.3196642 -8.531491 -1.9725711 -22.224173 1.7812818 28.085367 9.533322 2.8917468 1.0479428 -2.8846142 11.68713 -9.312756 2.6330018 -2.4441597 -11.945253 10.553119 -3.4636312 4.320519 -6.524571 16.047382 5.748288 5.2297025 -11.396301 -1.8157787 2.1817844 17.068405 3.6940706 -0.6235301 5.913555 5.316364 25.430347 -16.274822 4.882885 9.92586 15.119309 -4.322094 -2.3520029 -2.3819892 5.6792703 -1.191509 11.131911 12.290787 12.229016 8.237738 -12.045288 -2.4673774 -19.609314 9.73786 3.0377567 0.91011596 8.97154 19.377789 -10.110026 6.594506 -19.74505 -5.488259 1.6778051 2.416177 -10.031639 10.182783 14.035505 18.188496 27.265188 4.7796125 -8.404187 -0.29520413 13.810452 -35.218422 18.922714 26.543856 -1.6496396 19.40914 23.147682 -14.159384 -10.156692 9.990443 19.050257 -6.6491675 10.39746 4.5318456 27.305954 5.384253 -10.792446 1.2078955 1.71121 9.583825 23.17563 -33.154068 -9.246191 24.523329 -18.658552 1.996832 5.599616 -0.49780595 -18.743896 4.623388 -9.355179 7.9206786 9.838164 22.746937 32.893936 -5.3237176 -23.095304 7.5468397 -11.065644 -13.645069 17.617695 1.1487218 12.620489 20.337013 -11.350885 14.029087 8.23459 18.154638 -1.5820062 3.9697213 -4.1441135 0.3439774 29.356699 8.842635 -19.999283 -19.703617 1.3902322 3.942202 -10.02706 1.8616557 16.129553 8.16654 -4.1594057 -0.567134 10.418165 15.711035 4.399769 27.055773 -0.794816 -3.0241551 1.434912 6.494067 8.46434 12.37361 8.980045 4.4592576 -11.797295 -0.52261585 8.420054 5.572064 6.890299 -12.134645 1.9069905 -2.7199059 3.178353 1.9105539 -9.325486 0.6343628 12.377497 -19.526047 2.745922 -3.5137987 -7.529347 -6.954073 20.12157 -7.4771585 -9.588006 15.46197 -12.723035 10.5791855 -36.83834 6.3122597 -14.128059 -0.27200428 -12.683747 12.650412 6.2603493 5.916844 -8.839246 -11.349651 3.101759 1.4002457 25.596579 -3.1551628 -13.485946 -4.5175276 -2.931297 -3.8754556 6.1228065 -5.9159575 5.2901254 7.5921283 0.4226557 -3.2103329 -6.846656 20.184341 14.978368 -0.441371 -2.8853276 2.205381 6.2288456 -7.3661485 15.09134 -14.502383 -15.721888 -8.909218 6.220277 -11.530049 -3.01919 -9.507217 11.660221 -0.05652278 6.2460866 -12.078715 16.22828 -7.889791 -10.9489 -5.4377837 3.380078 2.782131 1.6980671 28.053936 -7.1834435 -8.360273 16.328136 -8.502022 -10.156369 2.368151 -9.315518 -1.5030453 17.309582 11.082137 5.0574703 -8.417161 13.536032 12.175346 15.002851 3.0796633 12.938649 -2.1079965 9.794432 -10.371143 7.7637844 0.9572712 6.543276 9.591572	1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as icosanoyl (arachidoyl). It derives from an icosanoic acid. It is a conjugate acid of a 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
52924897	7.795308 16.748358 4.6016364 -12.108431 2.035176 -12.5990925 -9.929769 8.908143 -12.744671 11.985805 19.74947 -13.034492 6.6703844 -1.4895128 -0.5355638 -7.3014293 6.378213 13.673492 -23.886425 3.0002542 -6.454611 -4.868206 -0.24021894 -21.863886 -9.867859 11.621311 0.99984837 22.562872 -12.2529125 -12.93948 1.0950521 -10.030052 -5.834704 10.875036 23.34623 12.727104 -4.804073 24.6908 -2.4113064 10.706667 -0.7818228 -16.859716 -4.8184466 -7.7145844 -21.324379 3.371073 -1.6509964 6.3497887 -4.040106 10.583102 17.543304 9.041134 14.130302 11.839552 8.960499 -15.018702 0.058854155 -1.4441379 -1.7288597 -10.406422 -1.9568791 -20.267744 2.652027 27.251575 7.76894 2.9329317 2.9048889 -3.1413405 12.316051 -9.804858 4.387941 -1.114291 -12.991457 9.289913 -4.1281805 5.5462008 -8.145384 17.438171 7.5269322 6.324568 -11.831874 -0.83875483 2.4672647 17.921345 3.3986964 -0.88844883 4.5863237 5.4726543 26.318289 -16.865751 3.9225883 9.071574 15.362539 -4.204415 -4.575389 -2.6726618 5.0701914 -1.7545781 11.133009 11.710353 11.849517 8.169275 -11.46056 -2.635061 -18.44291 9.233538 3.2652614 -0.7942828 9.096045 19.673683 -11.047864 4.8526354 -21.865353 -5.8357024 1.7921609 3.07854 -11.644477 10.476912 14.028072 18.129137 27.50471 3.9167404 -5.814868 0.46361664 14.731185 -37.647552 20.931644 27.396502 -3.5177834 21.674477 23.500814 -14.704311 -10.14935 10.727397 19.64234 -6.874334 8.4497175 4.5070124 27.785284 7.9967065 -9.833853 0.6485532 2.0556242 9.840041 22.61444 -33.23059 -8.807405 25.916191 -20.854677 1.3667053 4.550682 0.013622105 -19.0542 4.6069927 -8.770255 7.97987 9.5724535 22.910065 32.944195 -6.541659 -24.417076 7.67633 -11.152582 -13.081083 18.345165 0.11810239 12.431779 20.548897 -11.697586 13.905279 8.306085 17.707767 -0.8971303 3.8905993 -3.5799766 -0.17250353 29.640705 8.919959 -19.009193 -18.662535 1.3490306 4.265473 -9.642757 0.45385772 16.54763 8.472923 -3.8852603 -1.2703212 10.193349 14.615256 5.098226 27.252724 -0.15808678 -3.570216 1.7631001 7.477149 9.005382 11.493477 9.078498 4.8180375 -10.9592085 -0.33468845 8.249847 5.566619 7.514917 -10.629678 1.0444835 -3.9412446 3.306237 1.4209285 -9.825529 1.2853261 11.686765 -19.505096 2.7801065 -3.2956116 -5.13591 -8.246882 19.240541 -6.885965 -8.782591 16.059416 -12.772455 10.548566 -37.022224 6.0474844 -15.478554 -1.1111716 -10.764038 11.592695 7.474782 6.475869 -7.7992706 -11.777372 4.045603 2.383831 26.254267 -4.021075 -13.966018 -6.589682 -2.687567 -2.4765663 6.221022 -5.815356 5.13277 6.9714284 -0.24911886 -2.367704 -6.714893 21.79288 15.79841 0.16169636 -1.4627224 2.1156943 6.86966 -7.6658936 16.05191 -15.358664 -15.033089 -9.2113495 7.711971 -11.40239 -4.3084235 -9.839571 12.907561 0.37617174 7.7755966 -9.372859 16.267757 -7.6507473 -10.961014 -4.0781054 3.7705114 1.751708 2.8907487 28.613276 -5.997205 -8.036214 15.654968 -7.508528 -9.815061 3.1450818 -9.641808 -1.3738763 17.9635 10.681002 4.8683443 -9.774865 13.745447 11.965959 14.339076 2.964002 13.171543 -3.1950698 11.083166 -9.237229 6.1027594 2.1660807 4.285294 8.958757	1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. It derives from an oleic acid and an arachidonic acid. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine zwitterion.
726854	-2.0702555 3.4550283 -0.85898477 -2.9669878 -0.82596534 -5.650069 -2.2908602 1.4702141 -3.2467897 1.5017872 3.0902824 -2.6269042 0.21559913 -0.028873205 1.1039269 -1.581892 0.2980161 -0.5826223 -4.5816617 2.939933 -3.1611 -2.2394671 -0.49322164 -3.8091197 -0.47208259 -1.1076053 0.97705543 2.5850239 -0.92137355 -4.183086 -0.8557417 -2.1291146 1.5083313 2.4072008 0.043348152 3.703169 1.2727088 1.6928399 0.47740692 2.848885 -2.2570934 2.7538667 1.240443 -1.0256859 -3.281474 -0.9933285 2.7339044 -0.062143702 -1.6988393 2.8634112 4.4287677 1.0734458 0.9187728 1.5938345 0.6556834 -0.37772644 -0.16456488 -0.50734156 -1.8194418 -0.39490342 0.23687208 -0.5914206 2.0166726 2.0475287 -2.8067975 3.4645934 0.9595832 0.12634182 -0.17391577 1.3836063 0.39291182 3.90436 -3.6361635 0.1971984 -2.1883788 -1.0805529 -3.4064548 1.8377111 1.358309 3.955078 -1.6704105 -2.7647333 -0.15565415 1.8545496 0.38435748 -3.031911 0.6014896 -0.30180103 4.1987348 0.9192776 -0.71370053 -3.0839484 -0.5915879 3.920098 -0.23391765 1.1156951 0.33845824 -0.71180713 -4.615049 -0.86993194 0.28574476 -0.90340424 -3.0123382 -2.9385872 1.0586406 -0.61421484 -2.430493 -1.7207129 0.08725501 1.787195 -1.6022651 -3.712756 -3.8802307 -0.726414 2.4793894 -2.7592971 2.3912215 2.9182975 0.25979567 3.2037866 -0.42627287 -0.15599352 -2.5722878 -1.4325645 4.1866655 -3.660973 4.333003 5.036859 -0.21807966 0.3478857 3.5588543 2.0531547 -5.8296986 3.6006153 3.420336 0.7238452 -2.5568633 -2.795242 4.316819 1.4587169 -1.4735907 -0.485745 0.40358824 3.4431062 7.7236547 -5.958207 -0.9639033 1.9157481 -3.3110929 0.8396364 3.5620468 -3.3258245 -6.2626696 2.1606429 0.59328544 -0.19585109 3.3054824 0.21671864 2.7192698 -4.1380835 -3.3709605 -0.62532055 -2.3560758 -2.4182184 1.1464963 -2.4878008 7.640756 2.7637975 -3.3312867 -1.492239 -0.4961273 0.57490116 3.8136203 0.95773685 1.3625672 -2.9660237 5.9461365 3.2964168 -5.313295 -3.5697668 4.4072814 -0.79266196 -3.9233644 1.5619329 2.4916627 1.9578071 -4.4353886 1.4228773 -0.028342914 0.6864996 4.9475994 0.34753796 1.325745 -3.0558698 -2.4987082 -0.8323608 3.4809368 1.266635 0.2352695 -0.55532473 -1.8396401 -3.9877326 1.0299494 3.2551558 -0.24036475 -0.50418013 2.456999 -0.08614683 3.407078 2.5193007 0.6914636 2.445438 0.2646368 0.5056922 3.2767334 1.6423424 -3.937535 0.4778152 1.4921633 -0.79205877 1.3473481 -0.9136461 -4.029634 -0.32269973 -5.3854475 1.0849347 1.4731565 1.5501592 -2.1954465 1.1726222 0.85853523 4.579713 -1.4053812 -1.1413443 -0.24343225 0.9136945 -1.3136647 -0.078583196 -1.3927869 -0.96396434 0.89409 -0.6693549 -1.2874925 -0.34173182 -0.2780584 -2.706589 0.6664691 -0.48889825 -3.937724 1.48783 2.718863 4.038327 1.2044525 0.37690794 -2.802013 0.09306085 3.2173393 -1.9167707 0.9647726 -1.8567694 -1.0510721 -2.6859262 -2.649262 0.57612985 -2.6760397 -0.8339405 -0.4139065 1.6637573 2.436378 -0.11623315 0.368564 -0.98712534 1.438871 5.131385 5.543222 -1.9290644 0.112087 1.9455601 -0.85376394 0.040961817 -5.024438 -2.167476 -0.92723936 3.3565297 3.1825879 -1.6111107 2.5280259 0.23021746 3.0387707 -0.4176166 4.641703 -1.1330521 4.063893 -2.7834992 -0.3890716 -4.3694367 -0.21681538 0.09722068 2.4690912 2.3366172	N-acetyl-L-alpha-phenylglycine is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. It is a N-acyl-L-alpha-amino acid, a glycine derivative and a non-proteinogenic amino acid derivative. It derives from a L-alpha-phenylglycine. It is a conjugate acid of a N-acetyl-L-alpha-phenylglycinate.
21800	4.4739933 8.446643 -2.34727 -3.1599736 -5.9141097 -9.355539 -6.5938683 -0.370688 1.749439 11.475324 10.909077 -8.044248 -1.7818124 9.48697 2.8034987 -0.6069036 14.358924 -1.9870195 -16.07215 7.5364747 -6.9543324 -15.459662 -6.247664 0.7872338 -7.8528824 0.7188651 -0.6183498 14.40885 -0.5536691 -11.754952 -1.2311382 -2.5131512 -2.7490404 9.388546 9.745921 3.2213626 -1.4196546 10.394551 -4.69632 1.9295355 -6.709878 6.210738 10.995241 -8.657843 -3.755906 -3.2976587 1.3227679 -2.130228 -3.9164655 6.7479014 11.034529 -4.0091896 8.05969 1.4004685 4.4190474 8.049776 -0.2877247 2.7064896 -4.4407887 -1.9075873 9.904043 -7.7037706 -3.4960396 12.514005 -4.4846706 -1.1370875 5.7113566 6.1302924 3.396778 -0.98963076 -6.1127243 2.753853 -11.469408 2.5524385 3.7731824 -5.8885794 -3.8817017 9.31776 5.6676207 6.9748893 -2.9216325 -3.6290574 -2.6830518 9.871309 3.8356483 -8.430409 6.6985335 -0.7612953 15.784854 -4.5849257 3.5692675 -0.2734346 -1.90276 3.2180219 -3.5071435 8.60254 4.9010134 0.7336926 -3.6289608 -4.184683 1.9100302 -9.878272 -9.179139 -2.2936263 2.9416234 4.276285 -5.2114606 -10.873379 -6.668856 13.528799 -12.175092 1.1293182 1.0300895 -1.0231445 7.8328443 -2.2797081 -0.7887094 0.8135046 4.7003555 6.3966813 5.8037424 0.12389406 -6.8126955 -3.3217614 10.159486 -14.828982 13.061737 9.603522 -2.2915564 13.45288 8.135174 2.3933291 -13.449117 7.307706 13.543076 6.2454915 5.5260305 4.0831323 12.1562 9.619163 -6.554981 1.1794605 -2.9914956 3.7748237 6.700206 -11.648562 -8.421779 5.2997336 -4.6449475 0.35491508 -1.8034451 -3.6414018 -9.513341 1.589181 2.277909 -1.188284 10.2442 7.1093388 9.14369 -4.7458296 -8.583133 1.836533 -8.685935 -4.866558 -8.567124 -3.3972387 15.6283455 4.419469 -15.954799 -1.4434235 4.1914773 9.110771 3.9449968 4.076293 -0.5339924 -6.2339125 7.5079985 10.7540865 -4.655241 0.96317744 -0.37255093 6.571826 -11.90991 -0.50271803 6.511665 1.3016582 -11.4874325 7.8347783 2.7107737 3.8667152 10.234199 8.49761 5.8183103 -6.307677 4.7924876 -1.9213163 13.4459305 3.0487702 -0.35858345 4.2762523 -1.5857811 -2.6232455 3.286388 8.71317 4.2846637 5.3989697 5.5431833 0.13588098 4.352378 9.473335 -2.6942427 2.3267794 -1.3782082 -8.180754 6.354559 2.0337992 -5.269018 -2.1456943 0.6613376 1.6119117 3.3456662 -5.0951586 -6.255776 1.2657224 -6.1725836 -5.4384456 -1.0864688 3.8229158 1.2353147 3.4025338 5.971111 6.7513466 2.3921478 -7.877458 1.1450318 6.628535 5.9469967 -1.4998714 -5.5648975 -11.914572 -3.778306 2.6473095 -5.137371 5.535007 -6.140943 -7.075225 2.4547613 5.4828453 -5.184293 -6.5410385 4.7946444 2.212654 -4.5632563 0.17323424 -0.34888113 5.424827 5.569092 -1.030415 3.3673708 -0.004900366 -5.2475004 -1.0811999 -4.9598856 0.32348835 -2.762419 -5.7264895 0.40163213 -3.8876011 3.6303742 -5.3725705 1.0387148 -1.1545079 -2.4571898 8.843746 12.338387 -0.45035923 -3.8359046 -0.75403106 0.092398465 -5.5749683 -11.319553 -3.3671987 -1.2039365 5.3754625 3.1104412 -4.1443634 -7.647212 -1.561822 8.052249 4.4117537 5.8949122 -1.8595085 16.794144 0.78141296 -2.2455003 -13.243339 5.498595 -1.2283043 3.140589 9.291964	Betamethasone dipropionate is a steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It is a steroid ester, an 11beta-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a propanoate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a betamethasone.
671223	-1.8239639 3.6939251 -1.7470157 -4.4653845 -0.512312 -7.014639 -4.33262 2.1107237 -4.882769 1.0361445 4.314178 -5.953236 1.7248322 2.320897 1.6904635 -2.1922503 0.14573708 -0.5267364 -7.4698143 3.6022773 -6.3392925 -2.3606663 0.52944046 -5.1102953 -0.025534868 -0.28442466 -0.6232921 5.301162 -2.3298163 -5.0982604 -0.22217016 -2.3855703 1.2642705 3.7570603 0.8794683 3.9473667 0.82857406 1.7533029 -0.39453107 3.2575982 -2.3242648 2.104182 0.38696152 -3.8669894 -3.5039868 -1.8573772 5.7633643 -1.7555236 -1.9614143 3.4897773 6.2422523 1.3943187 1.1476277 2.1067414 -0.98750806 -0.7867782 -0.18462524 -2.1402714 -3.5179715 -1.290091 -1.0626497 -1.5070536 2.338291 2.6692317 -3.254839 2.9219248 1.7664424 1.9280174 -2.043113 1.3147115 -0.14701545 5.129934 -4.4231887 -0.3364613 -3.0098045 -0.26525295 -3.859277 3.252183 3.6092556 7.6310077 -0.45402098 -1.6813889 -0.643621 2.1908855 0.16822293 -2.6880805 0.9109702 -0.8923427 6.484156 -1.2853005 -2.267297 -5.707509 -2.308166 2.7163658 0.26185322 3.3083997 0.01576437 0.9349952 -6.7658043 1.2649632 -1.6377164 -2.0271447 -2.3163083 -1.6303202 1.7363771 -1.7519437 -1.1797655 -3.8330648 -0.0053774267 1.6813568 -3.3600204 -5.5339622 -4.816963 -0.68504775 4.4251957 -2.4435182 3.8828819 2.6607356 0.8568932 5.2389474 0.65062404 -1.7858127 -3.8150637 -0.36581993 6.4483523 -5.4491086 5.0451965 7.178749 0.06351892 -0.15631932 6.638727 0.52804685 -6.2486033 1.2690384 4.547776 1.1853969 -4.2649574 -3.830134 2.6753054 2.4424195 -1.8494002 -1.4602202 -0.5032622 3.0810854 8.012791 -6.426467 -1.7770249 1.4725797 -5.108159 0.3472094 6.342573 -4.8719573 -9.075934 3.0903041 -0.7947435 -1.0706989 1.7236865 -0.015444338 0.800189 -6.5834427 -0.6028255 -1.6538312 -3.1890295 -3.8291967 3.4137232 -3.171546 7.945965 3.2896552 -2.3107371 -3.4676163 -2.4696927 0.4376335 3.5549417 0.31422135 2.3380089 -4.4947786 5.3160863 1.6379256 -7.611991 -4.210015 7.3746095 -0.7522352 -4.1359143 0.7490901 4.4919057 2.1872833 -5.7079077 2.4313104 -1.0952711 2.3857427 7.032106 -0.76873064 0.3854391 -3.993394 -3.2542956 -2.7845478 3.542292 1.4501932 -0.574265 -1.9683604 0.30238557 -6.873695 2.1787634 2.3973103 -0.3193372 1.1311313 2.4278674 -0.9620287 5.6651917 2.5266085 0.49065512 4.198909 -0.12384269 2.5681882 3.3913786 2.950975 -3.1763697 3.1521425 0.17477572 -1.0684469 1.8445983 -5.397275 -6.2339034 -2.720479 -6.932258 1.9504274 2.88733 -0.82379097 -1.1779307 0.26374128 1.2856468 8.791067 -0.85870343 -3.51683 -0.44392586 0.45733285 -1.0261176 0.3865863 2.0460317 -1.5505618 0.13108364 -1.4088029 -1.0565549 -0.4930583 -0.75774074 -1.6432123 1.315256 -0.63539726 -4.883229 1.9874928 2.7192388 5.0091743 3.115693 0.014218643 -4.586871 1.1702687 3.7970119 -1.6118306 1.6000143 -3.0914083 -1.3134936 -2.1619792 -3.6629908 3.947873 -3.128987 0.44853997 -0.43465346 2.2392673 1.9790916 1.693783 1.2940421 -2.3073747 0.9220128 5.611979 8.494456 -4.1329894 2.6931949 4.8909864 0.37843037 -0.6472981 -6.279291 -5.1975555 -2.9733763 6.8550706 4.213454 -1.6207111 2.6179001 -0.22813734 3.6226768 -1.7228657 4.380137 0.1932571 5.2345037 -4.3228545 -0.33491704 -5.2019544 -0.18669444 0.5466291 0.63862705 2.8523197	L-valine 2-naphthylamide is an L-valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-valine derivative.
11170189	-5.8417063 11.302363 6.897868 -1.6529818 0.5932933 -32.999565 3.3837578 -1.6485572 19.804487 7.784891 0.23987114 -8.421169 -15.696647 10.858636 9.17723 -5.2681947 9.119291 -15.250851 -39.567154 19.898691 -9.457669 -25.098896 -18.873661 -8.456707 -15.149773 2.771946 4.7054386 11.319256 2.398155 -10.563667 4.792737 -3.817766 5.100666 15.789448 28.175491 0.74574506 -9.150343 17.57755 4.491912 -0.0741036 -17.474546 8.418835 -3.3658166 1.4412581 -4.8130527 -1.0891557 -1.3586934 11.886362 -1.4289194 35.774086 12.574743 -6.2129745 17.122599 3.5186644 25.732054 0.0006271899 -6.3252635 16.568096 -6.8857217 -4.8406363 7.4785957 -12.414083 2.1221097 9.789898 -10.834127 -0.38099408 8.079311 6.430559 -0.4737183 -12.082697 0.6891153 8.028271 -18.401516 7.0872817 -0.46471316 -11.417664 -29.75494 19.006342 -1.5338554 4.782208 -16.959412 -12.355718 -9.875134 5.2881336 10.311447 -4.845764 14.727623 3.9974432 14.748367 -5.491625 -2.6982467 0.81602293 0.052688926 7.202657 -3.2216122 -7.7676506 14.778086 5.421663 0.5115522 -6.59424 16.685686 -1.6393133 -23.419518 -1.3908716 14.036895 7.255965 -2.7273805 0.44278353 2.664611 9.85889 -12.79731 9.896282 5.1747217 -3.296872 24.922855 -16.129532 -6.8197494 9.650274 17.018646 13.394897 15.666174 6.170654 -18.864668 -5.669129 12.311896 -33.417496 28.331564 13.374722 -20.859106 14.532332 0.5724796 7.9272513 -22.46417 29.485512 35.2242 7.4844794 8.444395 -5.293439 28.04614 23.732563 -14.526589 -0.63874185 5.2435966 7.6941037 37.702465 -15.086433 -12.947197 28.339619 -21.780497 3.9002626 14.039209 7.248138 -16.996317 7.743625 0.39340737 9.588075 30.744164 17.699799 34.415024 -7.523735 -32.45707 1.0514945 -15.422432 -1.4384468 10.806108 -5.1671205 47.010773 14.132536 -20.20541 0.52143973 14.020484 19.39504 14.516425 -3.4180508 -5.7354608 -0.1329546 23.720163 23.247875 -5.8404107 -4.764313 -17.37363 4.13574 -16.116785 0.9240699 2.3752055 -6.308484 3.9886236 -12.73944 6.4095764 -0.77015114 11.224241 8.6440935 4.573861 10.935044 1.4417284 12.182017 3.631721 1.0150244 4.2009735 4.562189 0.97903025 -2.8010912 9.470914 23.773897 8.610513 -1.8740778 -3.2423558 1.8240002 -0.6641265 13.948799 2.794611 -4.954324 -12.638985 -7.33146 -8.63232 14.276141 -4.5275087 0.78102356 8.644247 -9.386097 -3.3530233 -0.59901845 -1.8997574 16.428726 -7.3037744 -15.524159 -16.103754 6.457278 6.8740683 9.416631 -0.24404643 4.6204104 3.469426 1.4663938 -3.060738 3.224845 17.391493 -1.7310698 -24.193935 -10.611067 -4.643449 -1.242628 -0.15997466 -5.44072 13.493669 4.040454 2.9344447 -11.707643 -4.862685 -3.3510625 5.891567 5.5085535 -9.971296 8.845963 10.405865 13.850786 0.21827804 -24.462858 -10.271546 5.8318343 -11.731772 -11.449248 3.7491746 -2.5544655 3.7318606 -7.2368054 11.313983 10.398544 17.565424 -4.6073017 2.006222 0.1527293 2.9542716 2.4212644 25.87738 22.706434 -2.983686 -11.198523 12.890215 11.374018 -0.83639 -3.7577147 3.5787303 1.5124272 17.09858 -15.456613 -9.098355 -5.707474 20.496548 5.089841 10.164082 -10.446389 29.826563 -3.6778688 7.613791 -26.144184 -5.2761116 -5.9703417 14.572052 7.6697235	Beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-OMe is a methyl glycoside that is beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc in which the anomeric hydroxy group is replaced by a beta-methoxy. It is a methyl glycoside, a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc.
16061139	5.84314 12.787239 0.43673992 -7.1560802 -4.0869756 -8.087111 -8.767608 2.5745199 -11.814353 8.381794 13.617384 -6.909712 5.7471743 5.7274966 3.9522078 -5.013867 7.5136724 5.8131785 -17.203688 5.9280243 -2.489843 -4.9583235 -0.9512987 -9.168844 -8.460568 5.1187873 6.622592 13.778232 -5.9885793 -7.700923 -0.26211274 -4.8273597 -4.9759626 6.006013 16.59217 9.241537 1.1900514 5.6334405 -0.4665847 4.491889 2.1572113 -6.381957 -0.8874476 0.09303756 -8.604478 4.8293657 -0.7984908 1.4544908 -3.803359 2.251047 8.6568 6.847756 5.780202 5.9880314 0.31146133 -4.419956 -3.4952025 2.472583 2.6212559 -6.6694975 1.1554631 -8.9220295 -1.1288664 10.508484 2.2490811 0.7245656 4.4615836 0.34429437 5.417862 -11.473583 8.08587 0.14630166 -6.279534 0.32631955 -1.7871054 3.51419 -6.8123546 8.846984 4.4505324 4.7169156 -4.117885 1.5885261 3.3385038 12.197089 1.8906336 -2.6684778 -4.7469044 -2.5149395 11.395894 -7.174359 3.7904022 1.6874446 8.458479 -2.390937 -1.8637373 2.506822 -2.4143326 0.86347085 -1.8370595 2.5574925 5.783295 -1.0174673 -6.6370697 -3.3909829 -5.087833 6.437178 -4.465008 3.2753649 4.1101494 5.6925693 -6.218923 -1.7968814 -13.328809 -6.9627438 -1.5841018 1.0043576 -10.406334 9.540041 5.8104115 11.046506 13.493991 -0.6322746 5.1144633 3.2525277 10.278171 -18.901384 10.749492 13.532408 -7.0061584 8.434929 9.88518 -5.366698 -4.8822536 1.5680677 8.945921 -7.700704 2.2424219 -0.28936893 13.432333 3.8851106 -1.2350762 0.73162824 4.589511 6.294492 8.932443 -16.446617 -4.6457114 8.216559 -7.459523 -2.870704 -2.8449488 -4.1107454 -12.045453 4.577049 0.39597142 -2.0500278 -2.0607035 10.196666 14.370676 -3.1244671 -10.671816 9.498242 1.5913287 -5.305028 9.744766 1.3010765 3.6622365 10.267096 -2.1970203 4.701912 -2.5467803 11.470924 -1.2244307 3.404903 -3.4350083 4.3572106 13.798253 3.8926697 -5.2720895 -4.972957 2.0702465 2.1244018 -10.040126 -1.1280743 7.134163 3.5895233 -6.635565 -3.0590014 3.6613693 6.9633846 4.1270804 11.882761 2.6691208 -4.932134 6.040046 7.7197657 9.501176 2.2698166 7.192668 2.2970586 3.8304882 3.5281522 0.8994622 -1.9806919 3.8310418 -4.2845 1.3991896 -8.126469 6.4811053 -4.2237234 -0.23725575 4.330373 8.865515 -8.339289 5.6010857 -4.08613 2.115197 -8.1798115 6.0428815 -4.237981 -2.6380558 9.698518 -4.74516 4.3065157 -15.286308 5.1740007 -9.534105 0.4750955 -3.953966 6.934527 5.368347 2.4917758 2.0971742 -4.850015 4.8574133 -3.9424686 6.088058 -5.429834 -9.015303 -11.541708 -5.515572 -2.2366686 1.9150562 -5.505477 0.9693149 6.908017 -5.6971936 -0.2997259 -5.600096 10.86106 9.429842 3.3952954 -0.10505858 3.4402118 3.9113386 -7.5666623 11.7111435 0.26953435 -10.196 -5.7505136 6.374676 -5.974717 -5.4486375 -4.838536 1.0771729 4.9854136 12.078483 -2.7152147 8.701501 -2.664377 -4.285835 -2.604381 -0.9535341 1.8247697 -0.47298044 13.370651 0.06175093 4.541748 7.124538 -5.267642 -9.201159 9.267966 -3.3754628 5.1520195 8.495019 7.359337 -0.40725255 -2.500515 9.090004 8.616797 5.1884227 2.0031126 4.784082 -2.7030566 1.1901191 -0.69131374 0.32670254 2.9199917 2.571941 1.2871692	Resolvin D5 is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17S-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, a mouse metabolite and a marine xenobiotic metabolite. It is a diol, a resolvin, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D5(1-).
145937	-3.0755453 1.8898709 -0.89017045 -4.3489513 2.1583943 -12.276359 -3.9875193 2.7094748 -0.5586647 -0.86546314 9.371784 -10.645232 1.7979212 14.199515 12.148664 1.988192 6.5922003 0.6607678 -15.156602 5.574687 -4.461478 -10.497864 1.3456825 -6.942581 2.4284563 0.8397745 -1.3942753 11.451405 -3.0659015 -2.6836634 1.0457478 -3.8539395 6.9056807 6.0352855 0.16972716 3.3157423 1.3644651 3.1557398 1.6139874 -4.6535892 -3.9789572 0.9055398 -0.55123645 -10.489784 5.2006288 -4.0232425 10.391789 -5.697591 5.3621984 10.264018 6.590801 -0.46590862 4.713904 5.091643 -1.0375088 5.723233 -12.716026 -2.4795084 -3.1584723 -2.6332064 -4.422942 -4.4836507 -2.6854317 2.0740306 1.5285306 -5.6076612 2.9033277 0.32911372 -3.1883245 7.434064 6.722209 -2.264358 0.21762922 1.7507852 -4.4104776 -7.894747 -9.112781 13.617091 11.595324 7.4717836 3.6290956 -4.896835 -1.669464 -1.5409948 1.6600277 -2.5051472 -1.2549887 -5.4164424 14.621345 -3.3375282 -1.9051853 -9.3881035 -0.72909594 -1.0004996 3.1960933 2.4627643 2.6644683 2.5990515 -7.480148 0.15045351 2.8516319 -11.504147 -11.247861 -1.7638842 5.691297 3.071778 -1.0418504 -5.047368 4.6871595 -3.062155 -4.6548595 -2.0806131 -2.0403728 0.39854598 9.330873 -5.6172943 0.9085959 -5.2342253 3.812871 9.812328 5.7128963 0.3382082 -6.364339 -2.8660572 11.868735 -9.926909 6.6588936 7.259076 -6.8768406 1.9828827 0.76212734 0.40082148 -11.479348 -2.86505 14.052337 9.67032 -2.4848104 -5.3091836 5.0483756 8.483505 -5.1029067 -1.8789201 -2.1574726 5.9083223 12.941147 -9.933663 -1.8779774 -0.39779133 -9.183043 0.824205 10.25771 -3.336407 -20.336779 4.151383 -4.7202544 5.504668 8.916557 0.58505946 -1.6467495 -9.300853 -2.9219577 0.6798603 -0.11204517 -5.2888765 10.731427 -3.108098 14.292632 6.287453 -2.0511982 -9.046554 -1.4165981 3.221924 9.044251 -4.5411334 2.4164827 -2.1379678 3.662342 0.9381859 -4.990122 6.102859 3.4989424 -2.459629 -12.975303 -6.3333297 5.3518486 -4.0906944 -8.591 3.1552134 -0.7487191 4.699425 6.312691 -1.8669344 1.0147228 2.0650802 -9.578222 -1.378764 6.506914 -5.570876 -2.1822357 -3.0060682 3.4686031 -11.239337 5.349978 3.751917 -2.9417267 -4.3103085 -3.120666 -3.7022321 5.2929187 2.3500247 -2.178433 7.7837462 -0.37420848 -3.3154685 4.906307 0.81746906 -1.0016787 5.3177524 -0.3538099 -4.3695374 4.95136 -10.435915 -7.239537 -2.0760586 -7.6460395 -4.0133314 7.5071363 -5.1398745 2.1012368 -5.943709 7.322102 10.802227 5.662301 -2.6463227 -4.513296 0.07766433 -4.1856275 2.8167024 -0.114952534 -5.3600187 1.0974255 -6.63731 -6.6619005 0.4573102 3.8984592 -1.6898265 2.8086412 -1.5583559 -2.7484384 2.038784 0.6701308 11.300226 4.295753 3.0758111 -4.860575 -1.5146098 2.519861 -7.7937403 0.13366976 -7.648861 0.08109431 -8.109059 -6.134102 3.21935 -11.042167 -0.04068447 -0.0759458 2.580649 1.4356501 6.189542 5.1141343 -5.6344705 0.030873736 15.451614 10.463065 -3.2180831 6.3905516 8.239654 2.8105457 -1.465214 -12.402688 -8.3233795 -7.640506 8.230369 9.71064 -8.286362 3.5822256 -0.76889557 10.076624 2.673527 1.1154836 1.6886885 8.216568 -1.8412703 2.5264947 -6.330229 3.640515 -4.8955517 4.413955 3.5756958	Eckol is a phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a phloroglucinol.
6438578	1.5194737 7.709577 -1.6365048 -2.8455672 -0.80208635 -4.39858 -7.593336 1.8499898 -4.071025 3.009343 8.365132 -4.9598193 3.3657014 6.5958815 2.7776294 -3.1458998 1.9455175 2.2156527 -8.060296 3.8308716 -2.3668184 -1.1211108 -1.2977364 -3.8953986 -3.2746108 -1.4032239 0.25598392 6.7081046 -1.2038343 -4.912531 -0.39483866 -2.1493273 0.89269173 2.9369805 4.366007 3.813589 3.8997014 1.9386069 1.5741066 -1.2637075 -1.4431072 0.44047603 1.16417 -3.9876895 -1.6402327 -2.0247695 3.9877307 -2.7657495 -0.9507929 -0.26453725 6.1674767 0.35572472 1.45047 2.158141 -1.2158138 -1.6715584 -2.6565988 -3.597849 -1.4543602 -0.1878918 -0.2204315 -0.43816853 -1.9371709 3.8168697 0.9309016 2.877653 -0.12282963 -0.045874953 0.33794636 -0.78392506 0.5296333 -0.33490452 -2.6336234 0.31243473 -0.83664054 -0.7736993 -4.677472 7.8074236 4.763128 6.40244 1.7797129 -1.6746527 3.25594 2.5332878 -2.2799056 -1.08493 0.0062009916 -3.0005794 6.802897 -3.575902 -0.8813899 -3.3788965 2.1868825 -1.1102483 -1.002257 0.74311185 1.2939789 -0.46895194 -3.1368558 -0.2008402 -0.036721148 -3.2656305 -3.628311 -1.5623473 0.2554648 2.2392623 2.364598 -3.1179824 1.4095308 0.9692937 -1.3915124 -2.6907966 -5.0499134 -3.950974 3.1525273 -0.20701075 0.032023847 1.7878758 2.4741244 4.6673827 3.4553742 -1.7809696 -3.0382152 -1.42067 6.8355174 -8.085925 5.0098243 4.283985 0.48429078 2.075046 4.0119133 -1.5993237 -6.1353106 0.8487455 5.5483713 2.7429266 -0.08016199 -4.036006 1.8929198 5.265907 -0.31253642 1.6057925 -0.46605548 2.5385222 6.881687 -5.856959 -2.7114084 3.2327273 -4.140677 -0.10680312 5.256652 -3.1353903 -10.838511 1.8488821 -0.87554544 -0.9238986 1.08519 1.28049 2.4118853 -5.4587326 -1.4233782 1.7602346 -2.3541088 -2.4036808 5.362278 -0.37867475 6.987551 4.583745 -2.8368254 -1.5630562 -0.16973808 1.5853826 3.7580125 -0.46544665 0.86525846 -0.97948265 5.3286233 -0.8839607 -2.2573214 1.6903162 3.2852197 -0.78111017 -5.569925 -3.3095865 1.7854391 -0.047521755 -6.71203 2.3715267 -0.8718025 -1.0573276 5.074033 2.0218036 0.20743038 -1.9316868 -0.78276515 -0.009469509 5.0836763 -1.0664326 1.603351 0.92544544 0.9931431 -5.5465126 0.3807863 2.9471738 1.0852671 0.9388006 0.5341667 -5.4711432 5.2057652 1.2198225 -0.6806846 5.8678403 4.9704375 -0.84298277 3.8988879 0.23146701 -0.1674946 0.31770867 0.3553336 -1.0626031 1.6291307 -5.591844 -4.7770066 -0.6089993 -6.7711005 0.8555136 3.6842837 -3.5957363 1.5192212 -2.108162 3.0469637 6.4955473 5.0234466 -3.278062 -0.33276072 -1.0708119 -0.63641024 -0.2975529 -0.75005585 -2.5429773 -0.9868697 -4.640119 -2.3144224 -0.08690846 -0.18171507 -1.0514207 1.679646 0.03362566 -3.607339 1.6319537 2.3919754 5.025747 2.5706005 -1.254915 -0.7125888 -0.74877703 4.2191553 -2.182408 -1.7374297 -5.599475 0.536772 -3.1193397 -5.722948 0.22577965 -4.115304 0.1255392 0.47919184 -0.18107074 1.5845535 3.2087817 0.22481173 -2.2698834 1.8878301 5.032359 4.413386 -1.1770418 3.2638564 5.0720115 1.8428787 -2.562333 -6.2957897 -3.3251805 -3.3429308 6.7066965 4.4097686 -0.6454241 1.8730795 -1.3114859 3.3604228 1.4361118 0.16724133 2.6143262 4.2878633 -1.5658361 3.6842937 -2.8869143 2.2877805 1.0344609 -0.6615913 3.839994	4-(ethoxymethylene)-2-styryloxazol-5-one is a 1,3-oxazole compound having a beta-styryl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a member of 1,3-oxazoles and a gamma-lactone.
46174046	-3.7104254 6.724778 1.2757628 -10.288539 1.7045265 -16.457832 -11.693428 2.8366222 -8.729247 8.784668 27.527388 -19.607876 9.9972 15.28853 14.765778 -3.769758 10.302185 1.2537946 -26.809101 14.885321 -7.493134 -12.125073 2.8740983 -21.447948 -4.522277 4.6251183 7.8982797 25.61011 -8.178478 -9.636046 2.115508 -6.0661807 4.493353 14.306512 8.683419 11.103767 1.8966467 13.361192 4.0725427 2.2305496 -2.7180738 -1.0827391 -6.109855 -14.993744 3.0557053 -6.308723 10.911292 -10.852936 2.5234888 11.961805 14.801255 -0.53946257 4.695471 9.051707 1.4878689 1.062952 -8.625455 -0.26181287 -2.2526789 -6.9427795 -8.6783 -3.7550359 -2.1371295 11.460631 1.7699671 -4.3043613 4.031624 0.51966393 2.7829397 1.8432784 8.637733 -2.0690413 -8.763501 6.118713 -8.991812 -7.948259 -18.185843 20.060421 18.219992 17.69739 -5.590956 -10.618256 -5.343138 4.7463107 5.8918457 -4.488017 -10.864435 -5.8398075 23.77515 -7.0561075 -3.4912024 -4.128006 4.7170844 3.3686118 4.1328754 0.4577674 5.9604435 -2.8126662 -5.959016 4.135721 7.032608 -11.6561165 -14.262292 -4.3165693 0.6449197 7.6708674 -0.16733299 -13.594112 6.073793 5.237806 -11.02792 -3.0530672 -15.409366 -5.7501874 12.715225 -5.0704923 -0.806237 6.5741687 1.186792 16.418146 15.571305 -1.9654818 -5.1416283 -4.3128533 16.840715 -23.408804 16.156393 12.618244 -10.987284 9.497977 9.5568695 -5.126492 -20.842014 4.464764 17.60097 7.371234 -1.7295128 -8.568273 16.81892 14.463366 -8.704184 -0.5534377 -2.7731035 7.5098658 17.277527 -25.039572 -7.916763 6.30049 -12.115348 3.2188916 11.845183 -4.6835713 -23.89305 9.141461 -5.436438 6.1204853 11.314923 3.889347 10.878928 -14.869189 -15.631979 2.7984426 -3.138769 -8.122075 22.736582 -6.6062264 18.395014 18.77151 -9.181697 -4.75043 0.89669514 10.814541 8.040815 -0.24579346 3.3569005 -2.879677 14.831305 7.768714 -17.568283 -3.3726933 10.893422 -5.318916 -18.481276 -4.765669 10.413837 -4.104158 -14.182053 5.269274 -1.3277844 6.8596096 8.7933445 4.6772823 4.822883 0.46705738 -5.9638066 4.930183 13.687334 -4.699305 5.2122054 -0.4492539 3.2114546 -10.379843 8.306806 7.970252 -2.4085073 -8.047684 -0.14869775 -2.0009122 9.24445 3.9369633 -6.619969 12.050842 8.188075 -9.550688 11.272955 -0.8666477 -5.96047 4.353687 3.016594 -3.5955915 6.545553 -2.3497012 -15.7972355 4.8615127 -15.689027 0.75239164 8.412547 -0.092926964 -1.1978701 -3.5676074 6.1034408 17.706535 -4.064921 -9.139625 -5.0174694 2.1931279 -2.8858955 -2.3994212 -4.1504254 -4.2664433 0.96250165 -4.7285795 -1.3950646 -4.0227656 4.6488357 1.286883 2.203841 -2.2682078 -6.057195 8.382936 5.026175 9.821153 8.060024 3.8157692 -8.718503 -6.8390408 7.7852654 -12.1643505 0.59350663 -10.80023 2.28365 -16.491762 -11.023205 1.3760717 -8.790588 5.8057737 5.5018516 3.6992638 6.1241307 3.843858 0.7499284 -8.937561 5.485173 17.319378 11.9875145 -3.0043688 4.3712115 10.613986 9.54477 -3.502294 -22.859922 -5.398602 -13.098208 9.48941 15.661827 -4.276274 11.404083 -0.6210009 11.468648 3.8901792 4.8208747 2.8727877 11.039146 -1.85305 5.3466134 -11.26733 5.897727 -1.2042298 9.593518 11.109464	N(1),N(5)-dihydroxyferuloyl-N(10)-sinapoyl spermidine is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.
5461005	3.3380904 5.5674 1.7057378 -5.567733 -1.4918699 -4.2433214 -4.658625 1.7762887 -8.181774 5.943695 9.701771 -5.436301 3.2716572 0.14414278 0.33291298 -4.100975 2.73459 5.142988 -8.53898 1.2618012 -2.191035 -1.7030791 0.23501018 -8.496238 -3.7883725 5.6912966 1.6802413 9.038631 -3.8202174 -5.4728994 -0.53504395 -5.978491 -2.5448248 4.3160596 10.15067 5.6130095 -1.1801115 9.298034 -0.52916217 6.4722266 0.43791002 -8.410073 -0.9917995 -1.2467434 -7.5162287 2.3713894 -0.76160073 1.5423572 -2.5292268 3.7669144 7.618975 4.3642774 6.5699387 5.8252697 2.8956127 -4.931439 -0.4501578 -0.38534915 0.010163784 -3.1648276 0.22820628 -8.032673 -1.1059654 9.923302 3.7005575 0.67491686 1.4516659 -0.64578617 4.275364 -7.543581 3.1317344 -1.6312047 -3.6206973 1.2739823 -1.6826959 1.9739969 -1.8989177 5.8891506 2.787669 1.3399998 -3.4202487 -0.4880392 1.483661 8.082568 2.052295 -0.1331324 -0.9701272 0.772249 8.136695 -6.5915937 1.8160521 4.3588915 6.406811 -2.196681 -2.0940528 -0.6343144 -0.1212165 0.9609576 2.1835234 4.0988913 4.0212555 1.183701 -4.598611 -0.7838743 -7.8285756 5.074344 0.1529708 0.2074397 4.134456 6.5744343 -4.1098604 2.313915 -9.311387 -3.6536598 -0.27533615 1.5961388 -4.504878 5.155316 5.5147543 7.577075 12.108959 0.20825133 0.9960425 0.29940334 6.751979 -15.139222 7.3015924 10.989363 -2.6169517 8.00202 8.948835 -7.367619 -3.8010046 2.121927 6.3523097 -2.8948126 4.2065115 0.26809847 10.704067 2.4998446 -3.154493 0.38099352 2.1998048 4.5915728 7.8581214 -12.755722 -3.2105925 8.584305 -6.4159727 -0.56249166 -0.38822722 -1.4326698 -8.616043 1.5446947 -2.7646449 1.522001 1.4571538 7.446918 11.962303 -2.0943189 -9.617546 4.8689113 -2.0970185 -5.190376 8.000545 0.17181937 1.7681639 8.942926 -3.508537 5.4805937 0.88035417 6.104579 -0.5809236 3.0907762 -0.22744192 1.049225 9.949852 2.8566132 -6.095979 -6.1102924 1.3712558 2.6672702 -3.5199997 0.40829012 6.287975 1.7595577 -3.7398846 -0.34016222 3.779689 7.038304 2.0426702 9.98716 -0.34666082 -0.9441179 0.54124385 4.1838098 4.4552464 4.4061446 4.923032 1.8330882 -2.2105198 1.067504 2.4267926 1.3571669 2.2724273 -5.5256557 1.0788367 -3.0331354 2.1480904 -1.3789427 -4.021513 1.650167 6.1245303 -8.2648115 3.5172274 -3.4143763 -1.2894659 -5.9431477 5.2444615 -3.1155028 -3.0175676 7.4292607 -5.573859 3.6181283 -14.681769 3.52762 -5.5996847 -1.4517347 -5.3059425 4.5660114 3.064335 1.318976 -2.1579564 -4.827569 2.6635559 0.67464226 9.447859 -2.4500914 -5.5848713 -3.3435307 -1.3952943 -1.6982111 1.5984159 -2.274334 0.49935317 3.520427 -0.53420526 0.621051 -3.7515779 9.57 7.677215 0.99593544 -1.6103096 1.9073762 3.2845805 -4.087324 8.12359 -3.029399 -7.511402 -5.701903 3.976382 -4.5008197 -2.8979173 -3.6392808 2.2425704 1.6759862 4.120841 -4.356119 7.6342497 -2.3693154 -5.183813 -2.0108232 1.6921427 3.153294 -1.7669227 10.30033 -0.3388893 0.6847706 5.9853845 -4.5349817 -6.0853295 4.154558 -3.0488186 0.23773801 6.752227 6.2614503 1.5361406 -3.6205678 5.7007833 6.096166 5.9698534 2.2619846 4.32989 -0.88052905 3.357647 -2.247402 2.750443 0.8727598 2.0281806 2.2647328	Alpha-linolenate is a linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an alpha-linolenic acid.
4944	-1.7201214 2.685882 -0.24812546 -3.0724158 -0.7310794 -4.5109386 -3.2874882 0.023478122 -2.278204 0.212066 4.778476 -3.303585 1.9785154 2.447269 2.105146 -1.6152027 -0.25090152 -1.2735685 -6.327257 4.3189726 -3.2664382 -1.1842694 -0.111059666 -4.3219066 -2.653749 -1.9795773 0.20004916 5.676293 -1.2635175 -3.733298 1.3963516 -2.0381153 0.18279119 3.7881784 1.4543048 3.9428096 1.5433515 2.3204844 0.12766963 0.6465185 -1.3973306 3.0697389 -1.1220577 -3.2102795 -0.80176824 -4.2342715 4.5364842 -2.574262 0.69545615 2.9835591 6.3676972 -0.11518174 1.7733796 1.9208983 1.0640205 -0.7498812 0.7855526 -1.047353 -3.2726564 -0.8416091 -1.1221509 -1.1935844 0.8111314 4.0331883 -1.1811758 1.8542283 1.1876093 -0.33791566 0.07529944 1.5636955 -0.3973647 3.5603945 -3.9534972 1.4447294 -3.0591593 0.104174644 -5.2290535 3.815046 3.435317 5.876368 -0.69507664 -1.3420854 -0.6175925 1.8896348 0.084485635 -3.712025 -0.4186016 -1.0056965 6.6725564 0.122421384 -3.5183296 -3.521329 0.15236416 3.1689157 1.17826 2.2980266 1.6957415 0.29182434 -2.1871188 0.33557418 0.45432985 -2.6789625 -2.439713 -1.8619902 -0.49664554 0.15533844 -0.8728488 -4.6422057 0.41496873 2.2419991 -1.6276307 -4.3721294 -4.782423 0.06489253 2.2371893 -1.5071661 1.8690164 2.7969291 -0.5278464 2.1393793 1.5165713 -0.68062615 -1.568055 -0.7971625 4.5137105 -6.084416 5.7844963 3.9991043 -0.4594876 1.1352023 4.3029017 -0.6710919 -6.2259793 3.689589 2.1552124 1.8009921 -2.45284 -2.2665017 3.0378835 2.4728286 -2.1852105 -1.2173456 -1.9668773 1.3279488 5.9939547 -6.846186 -0.749315 1.294316 -3.2664425 0.9815828 2.9416738 -2.4823756 -7.121199 2.8053648 0.7783417 0.080942065 1.0418204 -0.012797371 2.110239 -4.4560947 -3.4272323 -0.8871416 -3.1368346 -2.5340838 2.4543674 -1.2472178 6.3754654 5.100571 -3.3131926 -2.1080568 0.32716292 1.1078358 3.3269975 0.7788855 1.8271056 -2.9953933 3.947109 2.7791553 -5.5921483 -2.9008155 3.8306367 0.22675991 -1.7855225 1.0736014 2.0883617 0.31862342 -4.6896763 2.8258638 -0.997866 2.2211406 3.208293 -0.4102304 0.34930694 -2.6175022 -0.94030815 -1.9184052 2.543655 0.2830799 0.8419892 0.16056068 -0.24508984 -3.015584 2.2063506 3.6854017 -0.6965437 -0.25202852 0.7824899 0.6560642 2.943531 2.5811656 -0.84062904 1.3488053 -0.26922637 0.81516176 2.1342046 2.349374 -2.6655073 3.0200915 0.95449895 0.020001985 1.9500461 -4.101212 -4.301551 -1.151291 -5.1243815 0.15907723 4.434509 0.3902583 -0.69809526 0.6881429 1.7858007 6.4079256 -1.4520935 -2.2532036 0.71906704 0.98942846 -0.980469 0.38297462 -0.4211311 0.32542512 0.5428773 1.0041485 1.2492746 -1.231161 0.4004099 -1.3000625 0.9642313 -0.79036945 -3.2976372 1.7547641 0.15661153 3.4050586 3.979992 -1.3411483 -3.5715234 -0.33363965 0.86006933 -2.2243812 0.99636084 -0.95168996 -0.18258736 -0.7383324 -3.004805 0.57209873 -2.0068944 0.47910684 -1.9774009 1.6089195 1.2635837 2.0729558 1.7821437 -3.1970735 1.5363475 4.1346345 6.3888493 -4.038318 2.756328 2.7634616 1.0679268 -0.5873523 -5.8051276 -3.670092 -4.5862465 4.785346 4.1909027 -0.4396981 2.9354677 -0.7505232 2.6818185 -1.0570446 3.8709037 1.6823617 4.667407 -4.129634 0.39058733 -3.799798 -2.0348349 0.89307904 0.50680125 3.1009355	Propoxur is a carbamate ester that is phenyl methylcarbamate substituted at position 2 by a propan-2-yloxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It is a carbamate ester and an aromatic ether. It derives from a methylcarbamic acid and a 2-isopropoxyphenol.
21117710	5.14534 8.716484 -1.0253226 -1.353951 0.808964 -9.203054 -3.4633934 6.3445263 5.5494447 4.665116 5.859616 -7.1834173 -2.2803686 8.865166 1.0726949 -2.7624567 3.6757143 -0.75180006 -14.216891 5.6265984 -4.4501486 -7.2114487 -7.783036 -2.265393 -6.291013 0.5876781 -1.5110977 5.9239717 -1.4231613 -6.514368 0.022235814 0.7509981 2.083041 5.0908775 8.279714 1.8468171 0.62024057 5.163967 -0.8186358 -2.9777558 -4.356555 3.6026156 0.8996093 -2.6816256 -4.838828 1.5566717 3.548486 -0.1909132 0.19317164 2.3553553 6.888414 -3.725023 4.317665 3.7027822 4.641281 -2.3417375 -1.6472106 -3.21578 -5.190935 -3.1039262 2.9197912 -2.262552 1.8246739 4.020887 -2.8347902 -0.7028202 1.0746057 3.190846 1.7234411 -1.0519618 1.0828315 2.0261374 -6.894978 1.1385468 -0.4810952 -0.22011021 -7.637857 5.5852537 3.8965075 2.9673665 -2.1076396 -6.015752 0.85055566 2.1186624 -1.8543594 -1.079874 7.154301 2.5734682 5.604958 -4.523267 -2.5632823 -0.61524665 1.2679625 -0.6569704 -3.9963286 1.7925866 6.0345483 -0.75695825 0.71174455 -1.2938834 1.7197809 -1.1139882 -7.75637 -0.8543803 2.527671 -0.4068265 2.1541 -3.477259 2.239795 5.8301997 -5.8925767 -0.9460838 -0.31071594 -1.3921431 10.1004715 -2.153005 0.15439248 -0.9971112 6.8009415 3.5693727 7.68426 -1.5347056 -11.862629 -1.274665 5.802104 -8.548597 10.861046 5.262845 -1.9975367 6.6792245 3.2569613 2.058649 -9.040061 6.9460616 12.13279 1.7686241 7.335267 0.6883199 7.155718 8.141479 1.0457268 -2.0101843 -0.8509908 4.1707487 11.185004 -3.6915495 -2.9056835 11.619543 -7.2898617 1.4512494 7.046509 1.3144323 -12.101572 -2.3293893 -1.6280146 3.4214532 8.64963 7.3901863 5.9578805 -4.189722 -5.2762585 -1.2798445 -10.797563 -2.5932753 1.5951136 -6.4535575 12.906467 4.5879273 -6.2564883 -1.5919888 3.8196402 1.5343406 7.2232375 -3.3544054 0.43500736 -1.8860949 7.676788 4.255777 5.3539095 2.8459675 -1.6791824 1.2937365 -2.095958 -2.537214 3.7342434 -1.8342769 0.022260562 -2.1864448 1.4100709 -1.1294812 5.9027777 2.7545414 -0.03109014 -0.05767566 -4.097171 3.485081 -0.6578549 -3.3128943 -2.6028993 0.40522933 -1.9380105 -4.3332233 3.8991692 5.9832067 3.8625467 2.2997587 0.8822425 -4.0828137 5.255717 5.254773 1.3293406 2.4376345 -2.2762704 4.3158426 -1.8929212 3.751212 2.0435236 4.2834873 1.8535872 -3.0828714 -1.9061687 -8.879726 -3.710728 2.6022675 -5.635782 -6.650431 -1.5076563 -3.8389313 1.1519555 -3.6473992 1.2072153 5.4059587 0.8742523 0.8637655 -2.3024485 0.4393668 6.793562 -1.1596259 -0.40211725 -3.0104947 1.8087897 -4.9372463 -3.7202663 -0.78100437 3.7226255 -1.0079451 1.5439548 -0.6590718 -0.23713015 -0.81578887 2.777401 3.6901045 1.6776048 0.022114217 0.88624066 5.4818807 0.09501269 -8.874869 -2.4404407 -2.4221387 -1.6359371 -0.829309 -1.4556147 2.3150768 0.21577069 -2.4154994 0.50798297 0.44118422 0.23767057 0.962533 1.2235988 3.843551 4.6436677 -2.5923624 9.525407 2.1443536 4.337863 -6.145875 -0.27681673 1.7918879 2.6689165 -5.662634 -2.864556 0.7713684 2.6229134 -7.5287127 -0.87746155 -3.1335025 2.622496 -1.2860461 1.7080765 -2.548633 8.819388 -3.5616696 0.68536395 -6.8213964 -2.578306 2.5448318 -0.08310348 3.1946812	2'-deoxy-5-methyl-5'-cytidylate(2-) is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2'-deoxy-5-methyl-5'-cytidylic acid.
59397470	-2.6332662 4.683397 -1.6505063 -2.3513644 -1.3377624 -11.536438 -6.5119925 0.13050227 -2.1639485 3.2466335 10.675152 -10.032854 2.3736873 10.50625 7.3208313 0.14237839 5.5618706 0.33125272 -13.221096 8.422179 -3.390236 -5.272889 0.8901366 -9.173716 -2.2689524 1.0380929 1.478531 12.931269 -3.1102853 -3.187397 2.0774355 -2.6324503 5.302614 7.231447 3.584089 4.9395185 2.0069866 3.747651 1.8513218 -0.0062466785 -3.0654027 4.6816587 -0.6733356 -7.1984105 3.0690043 -6.5774655 6.5699816 -6.261921 1.5456688 5.2724113 7.477537 -1.5815414 3.1401043 4.332142 1.2899727 2.671073 -6.77477 -0.6885176 -2.2883687 -2.7627206 -3.0180194 -1.9389933 -3.9350584 6.143769 -1.2548559 -2.521728 3.0094204 2.666708 2.6570563 1.274653 4.0215235 1.2105033 -3.2766268 1.0542123 -2.5218227 -5.302066 -11.530307 12.067039 9.235856 9.124784 -0.07071123 -5.630925 -0.6780136 1.2354482 2.6213872 -4.186031 -6.5610495 -4.106974 11.128548 -3.278587 -2.0817685 -5.6449428 1.2916111 2.0682707 1.2363901 0.6960333 2.9522583 -0.21986152 -4.505051 -1.2425035 2.1611726 -8.978593 -8.350466 -2.3824625 3.7055807 3.6993968 -1.7681412 -8.057363 3.4899974 1.4130843 -3.5217981 -2.1014688 -5.8132505 -3.725121 8.405714 -4.6979036 0.9931679 2.852963 2.6928594 6.7897015 5.986658 -0.61386824 -2.6546252 -2.448838 9.424466 -11.087908 9.331754 6.8625774 -7.1721196 3.1289678 2.0670319 0.78716254 -10.955613 2.3051867 11.557422 6.176907 -1.0144525 -3.3368773 7.141222 9.010327 -3.5566099 -0.6895832 -1.2596312 4.0224047 11.177122 -12.015599 -3.865443 2.1854732 -6.339625 2.5178266 6.55033 -3.1660082 -13.945007 3.7463598 -0.59154963 4.042217 7.709876 0.8072628 4.1367755 -8.8117075 -8.624065 0.9742032 -0.64713746 -3.191377 8.696394 -3.2126868 12.752452 9.012396 -5.8881297 -4.955519 0.42219698 4.310254 6.750319 -0.6259352 1.4294679 -1.9703164 6.2229934 4.612031 -5.486126 1.5424182 4.607716 -2.416216 -11.30776 -4.5513964 4.6741805 -2.2250261 -7.645167 0.6089329 0.27359495 1.5535938 4.766111 -0.97275364 3.7450767 0.38575107 -4.195548 1.2777368 7.62479 -3.6735005 1.6220596 -0.057787128 2.4168582 -5.017549 3.3175209 5.7835994 -0.2369574 -1.1549768 -0.58937865 -2.6715102 6.1883903 3.0167062 -2.263887 5.4207864 1.8836744 -4.6170692 6.251151 1.5617683 -1.5288488 1.2875531 1.6104894 -3.0518777 4.451428 -6.5307565 -8.905627 1.5884914 -6.994851 -2.090162 3.9445927 0.49143088 0.3016767 -2.0972805 5.7527437 11.166395 0.96312505 -2.8465493 -3.142783 -0.13465852 -2.5687568 0.15394604 -3.7404602 -3.5672822 -0.85653454 -5.5524364 -4.4906664 0.3420382 1.1204485 -1.8577999 1.6645062 -0.47972912 -4.4590173 0.32352057 3.040299 7.533703 2.7165923 1.7523863 -3.1639996 -0.6700882 4.3682036 -6.928906 0.041420653 -4.9703074 -2.0544448 -7.3386126 -5.311314 2.043481 -8.5377445 0.9770594 1.2487339 0.83147633 1.0345064 3.2682035 1.5932701 -4.876606 2.4109397 9.733111 8.026345 -1.718528 3.6709938 6.131015 2.1419125 -0.08898398 -13.080359 -3.6081798 -4.9909153 7.162202 6.510572 -5.3498583 3.6798658 -0.9908062 7.5576305 1.4386692 1.9694256 -0.7889855 8.289895 -2.6700432 1.7906797 -6.136981 1.1470258 -3.8608637 4.053041 7.4839215	(-)-DCA-CC is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a lignan, a dicarboxylic acid, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CC(2-). It is an enantiomer of a (+)-DCA-CC.
51351814	-3.4561813 4.971529 2.4495213 -0.70286864 0.09927674 -16.194715 2.2196665 -1.2381091 9.699881 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606266 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800825 -13.791971 -8.998228 -3.709497 -6.8084745 1.9226274 2.1020977 5.0360403 1.6972651 -5.5896997 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.54658186 -4.4435635 8.03726 1.9065545 0.46441567 -8.712343 3.6201742 -1.4509234 0.55682707 -2.6371546 -0.52313715 -0.73252326 5.5656133 -0.62567693 17.47581 5.8898253 -2.52457 8.643674 0.76441586 13.027607 0.5333422 -3.4550116 8.799057 -2.7650037 -1.4849024 4.1174397 -5.753386 1.6190422 4.358885 -5.65484 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165966 -0.12108173 -5.82092 -14.447621 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843208 6.5580235 -2.4533641 -1.7423292 0.03769703 -0.3654736 3.6459274 -1.9328243 -2.9164605 7.155291 2.6017997 0.5926475 -3.4614651 8.189345 -1.5010539 -11.1937895 -0.43487126 8.274846 3.117076 -1.9479232 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.42158 -2.5424266 5.1038647 8.153813 6.471145 6.967555 2.641585 -8.330765 -3.3983326 5.58012 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.07607746 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474407 -3.095138 13.758374 11.613991 -6.199783 -0.4694088 2.5891123 3.574291 17.208113 -5.972797 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369337 -8.381016 4.0777206 0.32017386 3.263523 15.210184 7.3227277 16.115828 -4.5094104 -15.194188 1.3788558 -7.158009 -0.66793835 4.446071 -2.1097567 22.21553 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744097 10.535022 11.075677 -2.8021553 -1.717701 -8.806937 1.3394964 -8.406212 0.31011143 0.3580064 -3.417936 1.56123 -5.9603148 2.8621895 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723953 5.3032475 1.8320382 1.0946119 2.073747 1.7349932 0.5873836 -1.287705 4.41593 11.110479 3.627031 -0.37784004 -1.2592254 0.7607328 0.1593951 5.9100933 1.8905395 -1.9615644 -5.7258024 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603926 -0.3403612 -1.0293423 7.9382105 -3.493579 -7.6951547 -7.665783 2.735078 3.2879372 3.8753905 0.015179172 1.9298507 1.6398311 1.4105377 -2.3379974 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727739 6.8272104 2.0315335 1.866798 -5.419997 -2.3350782 -2.6756182 3.4007235 2.94008 -5.4499307 5.781832 5.0256524 6.7272534 0.60962427 -11.349316 -4.751653 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124816 5.7002077 4.589789 8.731659 -1.5547241 0.8888959 -0.5150639 1.2007989 1.1636461 11.704965 10.734145 -1.7165729 -5.0965157 5.823711 5.6573377 -0.9604038 -1.906851 2.7103105 0.9277991 7.6660423 -7.298913 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105	Beta-D-GlcpNAc-(1->2)-alpha-L-Rhap is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylrhamnose derivative.
2042020	0.112250164 1.6456031 1.3055273 -3.9947236 -2.2349486 -5.5918217 0.342458 1.5831358 -0.8336941 1.3413268 2.3081203 -2.0898292 -0.28063256 -2.3472285 -1.540538 -2.9886153 -0.98701805 -1.1831086 -2.5595021 1.5522228 -4.2202263 -4.67694 -2.5417612 -3.3993194 -1.2433631 0.60520065 3.1307764 2.1434407 -0.7065994 -4.402553 -1.315414 -4.346087 0.19257051 2.558166 1.936892 1.9152863 -0.23458624 2.7928066 0.91224235 5.8555536 -1.662772 0.10660836 0.31309068 0.14852999 -3.2161007 0.9187124 -0.04966735 1.0483685 -1.9197612 2.7209334 4.6390133 0.5917261 1.9122946 3.2683773 3.7695036 0.0018451065 2.4058383 0.074525796 -1.0688518 -0.20345479 1.4458518 -0.86271435 1.8521398 0.5940798 -3.0930293 2.6362956 3.2114205 0.48043522 1.4987142 -0.5884795 1.7533065 2.542968 -4.642185 -1.0827866 -3.693121 -0.8898963 -3.3491356 -1.3607376 -0.27856302 1.8356831 -4.037958 -4.2916965 -2.342752 1.521438 2.8120801 -2.4791393 -0.8822293 3.28168 0.15915376 1.5556666 -1.1163921 1.4668126 -1.3175125 2.8825834 -2.0977046 1.1308118 1.8608166 -0.945392 -2.0104418 -0.75478464 2.1503036 -0.5621666 -2.5815523 -3.0324457 -2.0568583 -1.7829435 -1.9436525 -1.5988798 0.0018607676 2.6826742 -2.8684967 -1.4248224 -3.0121496 1.0150338 2.0634418 -1.3163741 2.1709774 1.3763058 1.8395283 2.2059562 2.7192829 -1.4501 -1.5302508 -1.7913525 1.0457135 -2.900883 5.0429473 5.395026 -0.4855981 1.0773983 3.6462953 0.7232996 -4.256362 3.4965456 2.6074784 0.24011071 -0.22595163 -1.3309238 7.729816 0.4024044 -0.3605669 -1.4822459 -0.104478806 4.2333455 4.8866553 -4.8691845 0.39319187 2.6090252 -0.9848902 0.01989238 -0.0510948 0.6024949 -3.7123256 -0.28726614 0.73656726 -0.3988271 4.3679066 1.109757 3.575012 -0.6790767 -6.315089 1.257854 -1.167664 -3.7160742 0.77793896 -5.037632 4.0529885 2.2187448 -3.929972 1.641576 0.17876174 2.936359 1.6230663 1.4392867 0.33173656 -1.5854996 5.076584 5.1850057 -1.741565 -5.5308537 3.4919646 -0.50446737 -2.7630274 2.3135083 0.9295146 -0.17473924 -3.0047112 1.8573978 1.7533654 2.861208 4.677002 4.479258 1.3365687 -0.77724063 -2.826946 0.82215023 2.2542925 1.6408324 0.60592926 -1.4696987 -4.1946645 -1.2795895 1.206436 4.018388 -1.0724083 -0.9141757 3.1091723 1.8329238 2.2329545 2.7931838 -0.51786107 -0.85928345 -0.056653686 -0.51933485 2.271849 0.6224539 -3.9583704 -2.0165436 1.3441839 1.5897117 0.610769 2.3882055 -3.1411088 2.241203 -4.2553806 -0.09739082 0.22868204 1.614682 -3.5104396 1.5665703 -0.3195119 1.4177058 -3.7158816 -1.4922413 2.35328 0.83886236 2.592823 -1.1835601 -1.2258694 0.5977895 3.508536 1.0690901 -1.0130553 -1.7987505 2.136599 -2.3239882 -0.019665526 1.7070111 -2.332036 0.2189616 4.154685 2.1038034 -0.7092656 2.1766837 -1.7721484 0.06722018 3.8351743 -1.9899069 1.4612043 -1.2346184 1.7770469 -3.3813174 0.6686019 -0.5975213 -0.36994427 1.7285169 0.17131016 1.6187494 3.7304013 -2.299447 -1.3133559 1.0285286 4.2273993 4.9271626 3.1534963 -0.61268604 1.2049043 -0.3993407 -2.1352172 -0.43694457 -3.1491928 0.7776549 -0.5047485 -0.32250726 3.313066 -0.7535685 1.2100853 -0.13275963 1.5920503 -1.1406544 7.568941 0.053181898 2.9804218 -2.753285 -1.1719975 -4.201605 -1.1171153 -0.054918267 4.3264217 1.2247236	N-acetyl-L-aspartate(2-) is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-L-aspartic acid. It has a role as an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-acetyl-L-aspartic acid.
56927720	1.2034055 4.723188 0.0024841279 -5.8923573 1.7065505 -4.1796765 -1.9496286 3.3810787 -5.018269 2.306926 3.0321681 -3.4323306 2.411122 -1.0593846 0.14378795 -3.79015 -0.029013976 0.5787362 -4.5397153 2.9841769 -5.448288 -4.0471873 -0.73042214 -7.1765475 -1.2158878 2.2622354 2.6690066 3.5665147 -3.0561006 -5.791899 -0.49720705 -2.4478455 0.20038664 4.9002423 1.4013084 4.7659807 0.7290733 4.559101 -1.7203524 5.714051 -2.6432855 -1.3819084 0.8798828 -0.8181749 -5.971274 -0.7317361 3.3341532 -1.3901465 -1.173048 2.223341 4.6381974 2.5631256 3.4577358 3.124065 1.5021393 -1.3795298 3.1414824 -1.6676161 -1.1135454 -2.1627645 -0.30591226 -3.4844077 4.2763596 4.712499 -1.7949846 2.485686 0.8622577 0.3304496 -0.57188374 1.0454507 -0.5589848 3.6097252 -5.447517 -0.06673537 -2.7007432 -1.0939168 -4.131327 0.76634747 2.6109068 4.421493 -2.763655 -3.4068568 -0.83044356 3.8426993 1.6018169 -1.1221756 0.6708891 2.1379068 6.4740896 -1.191465 -2.080599 -0.22206683 -0.6912036 4.1287622 -0.05400317 1.5508583 1.0225159 -0.09889074 -1.5806453 1.8829882 1.1720407 -1.1956611 -3.0919232 -1.7984678 -0.3429879 -0.72515285 -1.5111307 -2.0817132 -0.2017665 5.1530447 -4.2940035 -3.3160543 -6.557695 -0.9362 1.2130764 -1.3954442 2.494434 3.5036235 -0.79806453 5.216049 4.2877865 -2.1487892 -2.7390628 -0.09114689 4.757077 -7.3292017 6.899218 5.1459947 1.4886403 4.531794 7.765822 -0.89248 -5.850871 5.3521123 4.8229938 -1.3261485 -1.8004364 -1.7270603 6.2174416 1.6098794 -2.305253 -0.22552705 0.21859604 3.5826235 6.735133 -8.452644 -1.3552783 4.245233 -6.360108 1.3487264 4.000907 -2.611304 -4.115482 2.9943855 -2.3303804 -1.776974 3.9976165 2.681886 5.448316 -5.9408994 -4.8148584 -0.49190775 -5.3052807 -4.540808 2.8650913 -3.604284 7.646566 3.832037 -3.4015088 0.026255518 -0.95539373 2.9082634 3.1772518 1.8640894 0.38403723 -2.9731185 7.031799 4.960102 -7.9474583 -6.880048 6.0882034 0.045598652 -2.938087 1.2683398 5.10393 2.2130675 -3.3574686 2.060028 -0.1096887 2.4082124 6.5130177 3.56377 0.8079337 -2.1354473 -2.314209 -2.0078537 2.5843077 2.3197072 0.37344712 -1.0153357 -1.6719295 -5.823694 2.5694528 4.1144915 -1.3911456 -0.9897244 2.6366751 1.0663362 3.242745 2.9946125 0.4116166 1.645365 2.7430475 -0.8358281 2.5316687 3.0040748 -5.1871867 -0.37175336 1.3146735 -1.1544834 1.3514837 1.3211023 -3.9185462 0.70187235 -7.311394 1.2666285 0.61122984 1.4327809 -3.142694 0.3404908 1.243178 2.9543061 -3.3612583 -3.8483074 1.4499173 1.4345976 1.562186 -0.001988627 -0.1108239 1.0579356 2.6191404 -0.8337852 0.063355625 -0.38204923 1.4313102 -1.36679 1.770451 -1.0772669 -3.4508505 3.0475209 5.12565 3.3985043 0.6640402 -0.14249593 -3.2163422 -1.1036452 5.762553 -1.0184433 0.5955593 -3.9292793 0.88495773 -4.063602 -3.8648028 0.38266113 0.6919523 -0.095167935 0.77874845 2.3616016 4.3445287 0.09302899 -0.9996447 -0.50093544 3.40303 4.4235306 5.076674 -3.2563283 -0.52252614 2.0102055 -1.505229 -0.8500739 -4.5562067 -0.36241394 -1.7797034 3.3975322 4.4246674 0.5384431 3.043375 0.49087408 2.634607 -1.5063671 7.3384395 -0.2432892 4.1805296 -1.8477159 -0.0900816 -6.5817304 1.0814369 2.3586922 2.6762333 2.2327576	N-butyl-N(2)-(2-thienylacetyl)-L-alaninamide is an L-alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and 2-thienylacetic acid. It is a member of thiophenes, a L-alanine derivative and a secondary carboxamide.
160511	-2.8773303 3.146781 -1.373796 -1.6009536 1.3110325 -5.205191 -2.8668225 1.8397034 -3.13012 0.3951222 2.4415798 -3.1586998 1.9210448 3.554353 2.6994734 -1.1160096 1.3524686 0.96351993 -6.3803945 4.284342 -4.318685 -2.4927557 -1.1517696 -4.3542194 -0.9006676 -0.63457584 0.54155326 3.9779558 -2.4061522 -3.7262216 -1.6165596 -2.0290718 2.0664332 2.0410326 0.86074626 3.69814 1.4092858 2.9124565 -0.45771158 2.7607224 -1.2259527 0.9805386 0.40906346 -1.7318823 -2.8925812 -2.1026149 4.0523586 0.03906499 -0.6821834 3.8595858 4.0020056 1.0704131 2.0873036 2.4179726 0.419679 -2.1689973 -0.4222434 -1.9040878 -3.0779018 -0.87047434 -1.9067254 0.17461643 2.0117943 1.9039944 -3.014163 3.233457 -0.83069485 0.3183825 -0.35520512 1.0326794 -0.23151708 4.005436 -2.3912323 -0.17662889 -1.5618231 0.16406244 -3.477354 1.8865037 2.3987966 6.3516736 -0.1266709 -0.6871071 0.27907315 2.677027 -1.1844846 -1.7349839 2.0689476 -0.92380387 3.8630576 0.30308634 -0.9987637 -1.8433818 -0.91300195 2.0311992 0.29324648 1.4458535 -1.0523698 0.10921717 -6.072663 -0.40770715 -1.594617 -0.913207 -4.530106 -3.2294972 2.918823 -1.066002 0.8301292 -3.205266 0.05581691 2.0343733 -0.83399135 -5.7526574 -3.9095936 -0.6271167 3.4340994 -3.931021 4.534283 2.59645 1.1921986 5.1472898 1.1057812 -0.3374584 -3.902182 0.15428938 5.421171 -4.7031293 4.48597 4.6777115 0.63798165 2.3602161 6.846064 0.019857496 -6.0819874 3.2137709 5.176695 1.0482936 -2.6860838 -5.161297 3.9426103 4.1601377 -2.7561677 -0.66216207 0.6778877 4.345898 7.6811943 -5.772004 -0.5052096 0.9227786 -5.6427407 2.3679135 4.5376763 -1.8825116 -9.191198 1.7431726 -0.20980127 -1.1397761 4.515888 -0.054008417 2.3115723 -5.170105 -2.4774103 1.0564287 -2.714277 -4.7699833 3.0895672 -4.1499662 6.4034534 3.116872 -1.9531293 -2.0825152 -2.5566344 0.55945134 3.9166634 -0.7712383 1.7270067 -3.0641282 4.317845 2.5602703 -5.0473914 -4.5726557 7.4450746 -1.7554991 -2.6559432 0.44692498 5.1360035 -0.09530033 -5.0303445 2.514966 -0.28608108 1.1100466 7.3004775 0.7409192 -0.030105293 -2.746177 -3.5242798 0.0002696067 2.6792536 0.24716184 -0.7183923 -2.083168 0.058424965 -6.9935107 2.6226716 1.6194307 -1.085818 0.44238588 2.0623345 -0.009312987 5.020822 3.2949586 -0.5234996 5.123016 0.8125931 -0.20368508 4.736704 1.3048027 -4.1987114 1.7311162 -0.25215465 -2.3781877 0.6733749 -3.3460858 -3.843785 -1.2210673 -6.7603836 0.36927164 2.1874652 -0.79948133 0.35882536 -0.081902996 -0.18164878 4.3607903 -0.32304597 -1.3453305 -0.43486598 -0.12042827 -0.15929411 0.0596729 0.6595719 0.51486063 1.6963525 -2.439339 -1.6151593 -1.0994853 0.413008 -3.130941 0.93562347 -0.20006165 -3.119298 3.017313 2.4047036 4.408861 1.1965014 0.69742256 -4.9917502 -0.14853287 3.8962352 -5.053049 1.521218 -2.711459 -0.10171243 -2.214737 -4.1470804 0.825675 -4.2754173 -0.056701384 1.2182835 1.2048895 1.9397272 0.9206834 1.1501396 -0.97826374 0.9229807 6.5548224 7.5101185 -3.742911 2.788673 2.7617683 -1.1884434 -2.0057569 -4.7217693 -4.7999454 -3.7222621 5.132919 4.0470924 -3.2133908 2.7196374 0.40599087 4.049593 -1.5471555 4.5748305 0.51124936 4.938823 -3.2959628 -0.16851366 -2.0541425 0.011748731 0.34120196 1.9159437 2.59803	N(alpha)-methyl-L-tryptophan is a N-methyl-L-alpha-amino acid that is the N(alpha)-methyl derivative of L-tryptophan. It has a role as an Escherichia coli metabolite. It is a L-tryptophan derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N(alpha)-methyl-L-tryptophan zwitterion.
9908448	0.535973 5.4384227 -5.230442 -2.225066 -1.1292835 -5.234003 -6.4450846 3.8783638 -4.805048 6.073779 8.173879 -10.893818 0.92417717 11.925527 7.6596804 -3.2472773 7.0506015 0.37446514 -10.121356 4.4671664 -4.9126787 -6.011725 -3.3380215 -5.527465 0.14681113 4.150286 -2.8507848 10.756563 -1.9724607 -10.997657 0.29572874 -1.7626599 0.9049821 7.5665226 3.5390697 4.583768 -1.2721722 7.157039 -0.34229028 0.3012608 -4.4937205 1.6028222 6.986042 -8.068081 -1.4860822 -0.09101369 6.100245 -5.4365726 -0.61569494 2.234226 6.234506 -4.613309 5.7809343 5.1238356 -1.2342019 2.6767967 -3.236874 -1.9225798 -3.3092368 -1.3345935 0.87874115 -2.8669903 -3.272914 6.571916 -2.9486208 0.29450464 0.28040522 1.395114 -3.0602496 -0.066500664 0.8139577 -0.4202767 -3.8116095 -0.84033877 0.1256923 -3.8984373 -2.5947163 8.251201 9.993381 8.315671 2.7645006 -3.7830896 -1.7514136 5.3592033 2.3700619 -1.541311 -0.066773675 -2.3220105 10.155278 -4.077455 -0.32115275 -3.128634 -2.2018116 -1.3015682 2.0109887 5.279672 -0.98007417 0.39561778 -5.089446 -0.32254067 -3.3305907 -10.693571 -5.9242167 0.6795769 0.81317824 4.249251 -1.359088 -7.1519513 -0.13650653 5.1592345 -7.1346846 1.7137659 -5.152615 -5.683731 6.6264286 -1.4741497 2.9992566 1.2252707 0.45387337 10.882595 5.961525 -0.5405322 -3.5608263 0.07413982 9.387894 -12.134757 8.649791 6.1440086 -0.23924518 5.516605 7.2217045 -1.0901848 -10.805905 0.5350322 10.134827 5.6740165 -0.060460657 -2.127667 6.881369 6.87494 -7.32706 1.5665154 1.1435273 2.4186835 6.1617885 -7.6276984 -6.0356336 2.1430619 -5.052863 1.9867371 5.1118684 -6.9015403 -13.8670435 2.3194215 -1.9280612 -3.100213 3.9616625 1.00977 5.1938324 -6.8331213 -1.179477 1.4255478 -6.794415 -2.8616548 2.8272054 -3.040688 10.178659 6.458727 -3.8250313 -0.70776427 1.6695395 1.8717611 5.0828695 2.0384483 1.7859715 -2.7331002 3.1100388 3.422594 -8.238 1.2347676 5.0614176 -0.18842208 -9.621 -3.8222227 5.8900566 -0.9556545 -11.02846 7.02585 -2.6834886 2.4946005 10.990692 2.4467015 1.3950969 -0.68376625 -2.4036567 -3.2569313 5.7642765 -0.69431376 0.92178607 0.14065585 4.434861 -7.527826 2.9697702 3.0736084 0.9854587 2.839467 3.0260293 -2.5943952 4.4227037 3.802666 -2.9954002 9.48143 3.289725 -2.3726768 8.678343 -0.8712982 -2.043982 1.767268 0.5855187 -1.0984368 4.824732 -7.850044 -7.9831305 -1.5461652 -5.875037 -2.979263 4.6074877 -1.6427684 2.5884686 -2.0567417 3.4985006 8.31218 2.48649 -5.2842374 -0.12026956 2.3537192 -0.764604 -0.41240603 -1.1358571 -4.521355 -1.8387191 -6.0609074 -6.9478545 2.892985 -6.048824 -2.5154028 6.7126703 3.1491332 -5.9246798 0.40680203 5.066139 5.562996 4.2523537 1.1138138 -2.5980518 0.107049346 6.1052065 -2.499245 0.4167764 -9.428292 -1.0317463 -3.0026445 -6.297144 4.217992 -8.153712 0.4729739 1.5595182 -0.6945499 3.849288 3.8301768 1.2423993 -2.3060277 1.8321891 14.461223 8.337104 -4.6500616 0.2396816 7.8499045 -0.8913841 -6.2411222 -12.136109 -6.1954007 -2.753053 5.4126434 3.9008489 -3.508848 1.9245284 -0.60662955 7.0169196 2.2324784 4.1385207 1.6735631 8.925808 -0.676023 1.1647079 -8.241081 3.843163 0.40640718 4.95873 5.7124867	ATTO 610-2(1+) is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
107966	-0.070227236 9.110875 -3.7601728 -3.9280226 -0.44846812 -5.1361346 -12.413467 4.2117004 -6.202971 2.8264918 7.7450604 -9.412527 -1.9645929 12.021514 1.3554293 -2.7584326 6.4461756 5.2623687 -8.939943 5.266163 -4.7090344 2.8010418 -4.9279966 -9.933455 0.537323 -1.508632 -1.3656262 11.484762 -5.3347397 -5.5218725 -0.5437511 -0.84822017 1.364802 4.708732 1.1246979 3.6471353 2.566566 4.0406065 -3.0717425 -1.9545075 -3.7302792 -0.9393251 5.1625185 -3.6121278 -3.5629356 -2.7232587 7.617573 -7.022278 0.42759138 -0.9191998 8.57102 -0.21398184 3.2956085 1.390631 -7.0979214 -1.1026919 -4.2464414 -6.284991 -6.541388 -1.8655188 0.7803708 -0.5745304 -3.8814414 5.512901 -1.0547593 2.1363907 -2.249252 -0.57054245 -1.5394578 5.5957074 0.82458925 0.12081738 -0.8475406 0.63901055 -1.0191838 -3.4430416 -1.2002714 12.756018 9.992923 11.285875 -1.7641498 -6.5541034 1.8299985 5.0539713 -0.3160134 -4.701568 2.7585573 -2.2205482 15.055451 -7.0687184 -1.7278695 -5.2349434 -0.8533061 -0.033678785 -3.243787 5.200362 -4.608502 -0.72907126 -5.382421 4.466796 -4.087887 -5.7852 -8.190227 -1.5501779 1.8293595 4.3598933 1.2703053 -6.263227 -0.2709453 5.782618 -2.5693595 -3.6574314 -6.026852 -3.0323255 11.243696 -5.1203218 0.4699266 2.5939121 3.2566404 7.6915293 1.2297843 -1.1071839 -7.4537086 2.144275 8.84549 -10.562008 9.39325 8.79359 2.6165454 4.7935743 7.6283407 -2.5974984 -12.476589 5.5067477 10.798715 3.4417136 0.7487199 -1.6176975 1.535185 6.6992164 -4.703729 0.5040736 1.8417253 5.091018 11.886094 -5.289728 -6.3931103 6.873969 -5.681932 1.4137089 10.91471 -6.360967 -10.488747 1.5113869 -3.6733935 0.14759547 3.4742665 1.4108337 4.189868 -6.3059273 -3.6011412 -1.4162349 -12.824215 -3.4735122 4.9539585 -6.4492126 14.521595 6.3265743 -3.692088 -3.286272 -0.4098072 -1.6166824 7.840954 -2.5691998 4.069804 -3.5015304 3.8150692 2.7643812 -10.482796 0.6413514 9.03828 1.2670858 -6.320755 -1.7679126 4.735668 0.0037991703 -5.3860707 6.940023 -2.5397766 2.5662267 8.398611 -2.2658603 2.5067203 -1.9916289 -7.4765534 -1.6244915 1.2235174 -1.9195868 0.6455073 2.4503322 4.6943808 -10.006001 0.5526195 2.142902 3.9998863 3.8673003 2.824861 -5.752674 4.8105025 3.7958987 0.86758995 6.2236857 3.7402418 3.0128677 6.9120855 -1.0102508 -0.74945235 -0.5373287 -3.9496756 -1.3836234 6.495206 -11.290037 -7.1922836 -6.616859 -10.946784 -2.1418452 5.558101 -5.527695 0.85987514 -2.3210552 0.8163208 7.1326327 3.4109163 -2.0063884 -1.2467507 0.32828096 -1.971672 1.555495 0.8920457 -2.3841374 -0.76469433 -11.984101 -9.17398 -0.75639224 -2.6145754 -3.2097387 6.0407796 1.2148265 -7.653787 3.657226 8.4526825 7.909322 9.127667 -2.4477394 -6.1048193 -0.33826512 4.7453513 -7.1378107 -0.76647466 -10.025491 -1.5533028 -4.7541914 -8.241513 5.2898383 -6.0599847 -2.3017879 -4.4040318 -0.14862104 2.1800156 5.531224 0.886145 -4.1115966 -0.42877007 9.947596 13.483195 -3.2989826 -0.5701437 1.782411 -3.7447093 -3.970648 -12.987439 -7.5440154 -8.681295 5.322676 5.679874 -2.686631 4.608569 -0.64261997 5.2797627 0.6623226 0.58046955 0.7013377 12.121034 -4.7886 4.4525747 -6.98821 2.5104592 -0.06707922 0.9631674 6.4041514	NAN 190 hydrobromide is a hydrobromide obtained by reaction of NAN 190 with one equivalent of hydrobromic acid. It has a role as a serotonergic antagonist. It contains a NAN 190(1+).
24488	0.5279653 0.8145887 0.56525356 -0.033226155 -2.9077868 -0.83494633 0.43042976 0.5825154 -0.49109554 1.7908529 3.1048784 -0.9135006 0.90934694 0.3760063 0.54931426 -2.332615 -0.68097794 -0.11815465 -2.4415689 0.72388685 -2.4538546 -1.0956653 -1.9796126 0.47103506 -2.0859785 0.28132647 -1.0395949 -0.008343382 -0.5486305 -1.7725579 -1.7691238 -1.1552386 0.7082085 1.3690006 1.6574577 0.5089971 0.024608517 -0.42547846 1.1936135 2.1448 -1.2839862 -1.8861945 -0.21015748 0.08135667 0.07387261 1.7625823 1.5885596 -1.2641166 -3.3807776 -2.2732174 3.5569396 -0.66099656 1.3233469 1.8152977 1.601727 1.68406 -0.2554375 -0.21691988 -1.1234621 0.32881546 1.9794991 -0.19029632 -0.5979765 -0.88026303 -0.6323885 1.1460333 1.3307602 0.66775167 -0.33286703 -0.6981652 0.90859836 -0.148547 -2.5917706 -0.8305284 -0.90584564 -0.8979894 -0.33432698 -0.8437035 1.1547494 0.6738945 -0.4766321 -2.0246046 -1.057796 0.8454651 -0.73211163 -1.2209104 0.04083798 1.9095573 0.52548754 1.1293166 0.031355247 -0.7029635 -1.1237525 -0.28030163 -1.5289314 1.4830189 2.918754 -0.72025603 -0.26885378 -0.2839523 1.5512886 -0.80714667 -1.1846087 -0.06855936 -0.80549186 -0.9140257 0.036996335 0.5461014 0.7497925 1.4611073 -1.9512827 0.5540476 0.7769282 -0.300561 0.4215148 2.2147655 -0.8078068 -2.9913135 0.7122921 0.17992523 1.7508826 -2.199203 -1.8360382 -0.66690576 -0.7344925 -0.6772123 1.5492587 0.80483913 0.6014873 0.39463317 -0.03909445 -0.36495245 -0.6912534 -0.9162411 0.88277245 -0.33775443 2.720275 -0.7662231 1.2964773 -0.4670852 0.18052208 0.39748466 1.1177546 1.1759601 1.8628235 -0.1696933 -1.3767266 1.9225723 1.5810708 -1.4242507 -0.10834728 -0.37537825 -2.0270734 -1.2084708 0.7697782 0.11450516 1.3883691 -0.49481428 -0.6473543 1.1309607 0.6080961 1.0376582 -1.2974629 0.7712218 0.67655134 -2.4580576 2.0540082 0.93517166 -1.5031726 0.44785488 0.94310594 -0.19673085 -0.1430251 -0.4965926 1.3397475 -0.35386974 1.6441715 0.92131305 1.7706865 -0.32973313 -0.492091 0.6318113 -0.97292954 -0.7672626 -1.4014564 -0.032057527 -2.049202 1.1710099 1.9851 -0.39064234 1.8145486 2.5540204 0.7402913 0.18437444 -1.2724792 0.9208213 2.177558 -0.8978876 0.40062165 -0.43140817 -1.2721274 -0.67015076 1.8669915 2.916398 -0.6078682 -0.082235925 0.73749083 -0.2036602 1.834766 1.3064011 -1.2655832 1.7999953 0.5200889 0.97504616 2.2114718 -1.2338612 -0.7967925 0.75921714 0.75311404 1.7883778 1.4032315 -2.7360506 -0.3909904 1.6960891 -1.5747858 -1.9772344 1.1374087 -1.7858377 0.51618016 -0.44068566 0.085130826 1.8095726 0.72476256 1.3482965 1.427281 -0.5246268 -0.27493444 -0.332918 0.76514685 -0.58845866 1.4362726 -1.7713592 -2.2579796 0.18888037 0.102819294 -0.27970305 1.3250623 1.2252896 -1.6605185 0.17090806 0.6562092 0.7916609 1.5317847 1.8778394 -0.10885669 0.22497211 -0.38785905 -0.8923216 1.3694341 -0.0023125894 0.919147 0.3629861 0.20435107 0.7938423 -0.13509816 -0.98213315 0.2331195 1.0282118 2.1973517 0.41814235 1.0396348 1.3009249 1.7883606 2.4500086 1.4795018 -0.18958779 3.0111473 1.140192 -0.5980984 -0.078570694 0.610809 -1.6008404 -2.6318545 -0.19201471 3.4195762 -1.0809222 -1.317918 0.27536714 0.18595201 1.6130227 4.1714544 -0.47294816 1.5139024 -1.7593442 0.25891292 -0.66660506 -1.172264 1.8512832 2.7192626 -1.7861125	Sodium chromate is an inorganic sodium salt consisting of sodium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent, an oxidising agent, a poison and a diagnostic agent. It contains a chromate(2-).
15607820	-1.0294826 4.6043296 -0.8348789 -5.764611 2.0602274 -7.7809277 -3.4313283 4.6063843 -5.162676 1.6926925 3.6394525 -6.713694 -0.10750663 -0.3782765 -1.282108 -2.9454782 -1.137279 0.42538214 -8.02109 3.443268 -6.4314775 -3.4603105 -2.6225867 -7.092444 -0.8204421 2.2865672 0.7096349 3.4127874 -3.2910943 -5.694646 -0.5221467 -2.7615855 1.8771814 3.4802673 1.2066618 4.169927 -0.5886091 4.333809 0.1870692 6.072829 -3.0221925 -0.73804706 -0.011619747 -1.3898841 -8.215163 -1.0316553 1.1394367 1.573715 -2.739063 4.7476196 4.702161 2.2630308 0.6730987 3.429687 1.5154971 -2.0649807 2.07013 -1.674355 -1.9529877 -2.277755 -2.035525 -2.6851559 5.209593 4.8736825 -2.8768382 4.513289 1.2368243 1.175296 -0.8209216 2.3426487 0.19959837 4.5204735 -5.196816 1.5221148 -3.2692842 -0.17567882 -2.4791558 2.4961355 1.525005 6.3345585 -4.8429346 -3.2560024 -0.09583656 3.9982128 1.851297 -2.6865144 2.2447486 2.134106 6.6383333 -0.3394671 -0.48721477 -1.3964604 -1.1137109 2.4694557 -0.87060964 0.47442558 -0.45780325 -0.9294625 -4.6239715 2.64974 1.39587 2.392935 -3.6003516 -3.703477 0.3714698 -1.0965626 0.30094585 -0.93755364 0.96061254 3.5302749 -3.8228924 -3.9889076 -6.1530023 -0.3635372 2.7634974 -3.3145747 3.674628 3.388345 2.5258915 5.5684376 2.2317865 0.35625672 -6.7690067 -0.34505564 4.752011 -6.777829 6.0711036 8.622024 0.42240542 0.6430228 9.451991 0.09505432 -4.943956 4.922412 5.9242535 -0.32586104 -2.7161996 -2.4096568 7.890626 -0.020818204 -1.818577 -0.3075124 2.0367224 5.6089497 10.472014 -9.260724 -2.7381494 5.175539 -7.1526933 1.8896656 6.754282 -2.9060316 -6.6340156 2.4271638 -2.5394592 2.0215244 6.5661573 3.3024135 5.1605186 -4.097646 -5.6783805 -0.13663253 -4.079366 -5.4866667 3.6601214 -4.5293717 11.047959 3.6363142 -2.688058 -0.3990646 -1.0715215 2.558116 3.472315 -0.35685652 1.0915592 -4.1347976 11.044349 4.1697416 -10.698669 -9.81299 7.135914 -1.4901626 -5.6945786 0.48034763 6.8785644 4.369709 -3.7121432 0.6630832 2.3159378 3.5093207 7.6672835 4.103453 0.71358824 -5.015313 -4.325682 1.0147554 1.4953747 3.4793987 1.4274416 -1.9537859 -4.532593 -6.5219383 1.9204602 2.927481 0.8650599 -2.0813937 3.052696 0.77006286 4.743893 3.3097289 0.019702822 3.5335214 1.4821732 -1.0152926 2.9557836 2.071086 -6.609308 0.494558 3.1905658 -1.683017 0.09452913 -0.98347795 -4.7005706 1.7408856 -10.773911 0.61823136 -0.87247723 0.033784077 -4.64083 2.7006054 0.19488432 5.762986 -3.992341 -2.493578 0.2495727 1.887037 2.9445245 -0.18271391 0.104678206 0.4023616 1.2256762 -1.620514 -0.70999265 0.21242785 1.5284878 -3.6555228 0.5418457 -1.683891 -4.5546556 3.3620024 4.9338336 4.427341 0.16099575 2.00038 -3.4626079 0.11289124 6.3093414 -6.117796 0.99871933 -2.5900679 0.17574489 -4.7360077 -2.7136028 0.29412657 0.61655337 -0.954183 2.5071228 1.6233717 4.557365 -0.3362683 -2.0995693 -0.09510416 2.7608688 5.0737486 8.111102 -1.2089273 -0.14168915 1.4979316 -1.3213618 -1.3529468 -5.7450128 -4.8992224 -2.5857756 3.4192345 6.901748 -1.7223824 3.4354813 0.97429967 4.1469584 -0.8996094 7.700442 -0.513726 5.410984 -2.797427 0.106761895 -5.8585525 2.2162795 0.69715667 2.3719854 4.2221684	Phe-Lys is a dipeptide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of L-lysine. It derives from a L-phenylalanine and a L-lysine.
92136195	-7.5231824 13.7335615 8.32449 -2.2245464 1.21892 -41.717373 5.4105544 -0.76681346 24.774569 10.374251 0.17247033 -10.296276 -19.34135 10.608588 10.638207 -6.7009926 11.119918 -19.81454 -48.716072 23.782614 -12.231849 -32.563892 -24.549067 -11.149954 -17.484617 3.8942223 7.181487 13.406821 2.883241 -13.557429 5.681023 -5.0525627 6.4454517 18.898722 34.310783 1.3111279 -11.506111 22.082758 6.2280593 0.93855274 -21.987 9.755521 -3.7082753 2.3375978 -7.030988 -0.17579791 -2.0425842 16.221481 -2.863613 44.765984 15.954764 -6.8890862 22.140898 5.187591 32.895016 -0.6389252 -7.8940887 21.773243 -7.9697976 -5.925421 10.41275 -15.223328 3.6234846 11.200453 -14.344327 1.0440624 10.972191 7.937022 -1.1631523 -15.024091 1.9934379 9.973494 -24.040916 8.308698 -1.2181638 -14.48135 -37.437138 22.5973 -0.80849373 4.97673 -21.629183 -15.743416 -12.7635765 6.804712 13.064552 -6.029075 18.988935 6.140441 18.255634 -6.415596 -3.080436 0.7684874 -0.6388577 9.880016 -4.9100127 -9.986413 18.95593 5.808344 -0.47968793 -7.792314 21.299791 -1.5920153 -29.857887 -1.7523382 18.044323 7.7680807 -4.492282 2.4159985 3.8144078 12.518717 -16.552467 12.898465 6.6916766 -3.7913606 30.729053 -20.603312 -8.805723 12.497875 21.247866 18.151447 19.208021 7.5652695 -23.609068 -7.7899723 15.946189 -40.80032 35.787502 17.9169 -25.524107 18.036234 0.79667 10.774081 -28.575788 37.338593 44.14576 8.783906 9.727503 -7.6694164 36.18511 29.358232 -17.319883 -1.123001 7.609414 11.078518 47.313778 -18.81237 -15.9354515 35.706524 -27.21027 4.161109 17.34167 9.080025 -21.231087 9.560367 1.3693988 10.737674 39.444687 22.192413 43.451233 -9.118181 -40.651634 1.110226 -20.315722 -1.8638668 13.024924 -6.2851176 58.41176 17.297813 -25.489899 0.35198176 16.751493 23.947872 18.592546 -4.33365 -7.26461 -0.23356237 30.434813 29.527617 -7.564703 -6.0314856 -21.877634 4.904388 -20.65539 1.5335165 2.3243053 -7.1467643 5.0857654 -16.572926 8.320948 -1.1688488 14.968833 11.098109 5.8671627 13.966173 1.4986095 15.442863 4.585062 2.442183 5.044489 5.569846 0.78339803 -4.3122196 11.452384 29.21009 10.507611 -2.3729672 -3.3225155 1.5531284 -0.9263079 16.774332 4.0018516 -5.9012885 -15.046292 -8.17936 -10.39269 18.471058 -5.947254 -0.35819262 10.90019 -11.648502 -4.387106 0.6318223 -3.3775759 20.959944 -9.597998 -19.33351 -20.285095 8.479166 7.993602 12.502263 -1.0308942 5.3833685 4.0853925 2.1976287 -4.2518215 3.8404937 21.519714 -2.3426716 -30.258772 -13.237385 -5.369669 -1.1214988 -0.07474005 -7.103426 17.134844 4.7759466 3.8879247 -14.779975 -6.6744537 -3.6978796 8.036311 7.34981 -13.154666 11.700003 12.450922 16.6774 0.8333884 -30.72418 -12.954345 7.3727107 -13.717609 -15.202343 5.1400337 -3.7497704 4.3293405 -8.704528 14.551867 13.803896 23.132317 -6.1561003 2.5625672 1.0261465 3.9087327 3.3357022 32.28037 29.139603 -4.446678 -14.374501 16.254982 14.680813 -0.78210485 -4.484581 6.1196523 1.2568011 21.521973 -19.707516 -11.796639 -6.9823728 26.057726 6.958284 13.689554 -13.762058 37.06226 -3.9976678 9.512226 -33.778416 -6.0470657 -7.259332 18.782822 8.726561	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
5283454	1.9903574 4.397677 2.766101 -7.560488 2.0218308 -3.146467 -2.8973098 5.3223023 -6.008375 5.2960668 5.917617 -6.781269 2.2916622 -3.2640655 -0.61895335 -4.9538603 0.47789532 4.692046 -8.760514 0.33530688 -4.856045 -4.367656 -0.7661746 -12.814246 -2.4391713 7.6883373 2.4707901 8.40988 -5.7071247 -6.5656204 0.39072555 -5.227469 -1.1268423 6.0834765 7.530887 6.095456 -3.7350907 13.048342 -1.9884082 7.320957 -1.9545902 -8.87217 -0.41285515 -1.7015525 -9.427362 1.4736962 -1.6619444 3.0853877 -1.3194038 6.287516 5.950211 3.8873718 6.1754827 5.130817 3.5729334 -6.840034 1.7528067 -0.49125284 1.2272542 -4.018468 -1.192258 -8.333707 1.706128 10.5336 5.1141667 0.11515589 0.14127745 -1.4662786 2.8555536 -3.1318061 0.4876957 -1.3985476 -4.724456 4.7865353 -1.9409637 0.339939 -1.0932555 5.7269425 2.0723536 0.75078905 -6.348168 -2.1280615 -0.102723956 6.894675 2.367232 -0.050691366 1.6106215 2.2211668 11.1982155 -6.149216 2.0493565 5.9948764 6.1582437 -0.27502897 0.42658916 -1.588259 1.2139357 0.021188445 4.031348 6.352535 4.1892886 4.6210294 -5.0953135 -0.26742536 -7.042148 5.017343 1.245896 1.3865504 3.9127326 8.651563 -5.852316 4.1910267 -8.482481 -2.3580146 1.0240555 -0.9430379 -2.5825665 4.496715 4.0693083 9.821693 11.113118 2.742226 -4.218904 -0.12831624 4.1992965 -14.127065 7.0413165 9.807522 -0.40366188 7.892691 10.98091 -6.807807 -3.9940717 4.3102136 6.664308 -2.91418 3.232466 1.7290356 13.625938 1.3799529 -5.742448 1.2559395 1.3928232 5.469183 9.39641 -14.465184 -4.898897 10.072124 -8.873522 1.4851677 2.5200229 -1.0114963 -6.185027 3.5390348 -4.8075404 2.6749246 5.752226 9.163966 14.358964 -2.1301253 -10.870705 2.1555064 -5.345022 -6.847219 8.270065 0.2590172 4.9206176 9.112281 -5.4951944 6.4462624 2.9665928 7.49078 -0.8878288 1.5332702 -2.0507674 -0.5602293 12.231948 5.269567 -11.504539 -11.323579 1.677447 1.0018834 -4.4343433 2.0798528 7.0934186 4.5056276 -1.6770128 0.1483351 3.9413128 7.423667 2.3300385 12.076209 -2.4959364 -0.15387589 -0.43413466 2.604596 2.3233852 6.1146874 5.0155478 1.5933063 -5.348947 -1.2785897 3.8771214 4.2243953 0.6219129 -7.043728 0.7753198 0.01044856 0.69197726 0.88460326 -3.7863688 0.6534798 5.186432 -9.253952 1.6546732 -1.759977 -6.408329 -2.4749794 7.330676 -3.4951024 -2.7970133 7.6467795 -5.560491 5.170504 -15.964435 2.5839684 -4.847199 1.3082411 -5.0550566 5.2945127 0.10746168 1.2034333 -5.275568 -4.8557034 0.90451425 0.8383121 9.936071 -0.27305847 -3.8234072 -0.050421953 -0.64932954 -2.2340407 2.8451066 -2.2639644 2.89839 3.3544376 2.2087183 -2.508632 -4.1994314 8.480669 7.7417636 -0.85544574 -0.46447003 2.0029333 1.2750802 -4.1284375 7.6547894 -6.505166 -6.620519 -5.162702 1.7884994 -6.644687 -2.4234796 -3.4611564 4.956807 0.4096353 3.105793 -4.1368165 8.433191 -3.3122835 -5.017827 -2.9094024 2.0791376 2.7118487 1.3229876 9.54934 -3.444954 -2.9374485 6.3304944 -4.152427 -5.9781904 0.98082155 -2.6757605 -2.0638828 8.960404 3.7773228 1.2854283 -1.2116046 6.96379 5.7158976 8.051547 1.6788734 5.17501 0.45506617 3.5369217 -6.46355 5.6473675 0.93130636 3.9676197 4.5961876	Oleoyl ethanolamide is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide It has a role as a PPARalpha agonist and an EC 3.5.1.23 (ceramidase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It derives from an oleic acid.
15703351	-2.0326307 0.57177615 -0.9361593 -2.7732587 -0.43620577 -5.565858 0.2778703 2.42773 -0.55773056 1.3436239 3.2117014 -4.2941074 -1.0085597 -0.29111096 0.7463268 -3.670068 -0.77904516 -1.4746093 -4.7829356 2.6939764 -4.5262985 -3.5414195 -2.2758882 -3.689205 -1.0950651 -0.09136976 2.353748 2.37406 -3.4854896 -3.6157997 -0.8861229 -1.7495347 0.16806176 4.8527927 1.4377774 3.6831925 -1.0050006 3.6214495 0.15277362 2.622313 -0.5621847 0.61426127 0.37549308 0.78131855 -5.155909 0.48981097 1.4223238 0.7619228 -1.8708633 5.0144815 2.5239947 1.4706631 1.9456534 3.2723293 2.376896 0.6982495 -0.17514741 1.5634632 -0.8464814 -2.104581 1.3663497 -1.4476862 2.7668922 1.7587416 -5.134086 2.7919462 2.837271 0.9594821 1.3406373 0.8045936 2.0521524 0.9040685 -3.635556 0.13766763 -2.639517 -1.9776739 -4.1946836 1.7940942 2.3027956 4.206305 -3.1663556 -2.61897 -2.0040262 3.6906044 2.0485303 -2.720481 -1.8648498 2.4993014 3.8094954 0.97284514 -0.63778794 0.24329275 -1.2216175 3.4596825 -0.7472042 0.9643282 3.3067472 -2.013278 -2.1269064 1.4995472 -0.73037195 1.2429622 -3.8815923 -0.58418053 -0.8118637 -0.6735696 -2.9432404 -1.0117643 0.15793885 3.433726 -5.925484 -0.6434498 -2.279842 -0.65677994 0.633185 -1.225421 1.4705675 3.6847343 -0.02153742 6.3819957 2.37868 0.78582424 -2.1807778 -2.589468 2.3701024 -3.202473 6.9990044 3.7069602 -1.1368043 2.230811 4.9361076 0.37387085 -3.556659 4.730645 2.6985674 -1.2504333 0.6427143 -0.89233774 7.418547 1.6046598 -2.532931 -1.1047908 0.77983457 2.8271854 6.519638 -5.1328998 -2.7054546 3.7165916 -2.492243 -0.5077573 1.3683097 -2.0456603 -1.250618 0.7426047 0.7843348 -0.35331053 3.752797 1.1040158 4.728491 -0.53505385 -4.9800334 0.22811855 -3.292675 -1.5740868 1.1098514 -3.414095 4.831571 2.5916836 -4.549575 0.23135489 1.952637 3.471404 1.9852529 0.91255426 -0.87383837 -1.1441302 7.6163807 6.659166 -4.6967087 -6.0173664 2.2950997 1.2346184 -3.3533256 2.458029 2.4392498 3.345583 -1.8291297 1.2698014 2.2714725 2.172571 4.723298 4.4885597 2.3785536 -0.9768806 -0.40821975 -0.87185436 2.5432625 1.7631103 0.74977 -0.7199757 -3.607972 -3.251749 2.1698904 4.394722 -0.40896517 0.40801084 2.1195416 1.3716028 2.2966306 3.493121 -1.2601452 0.3087345 -0.48738346 -0.7092856 2.5573351 1.5494298 -2.9567115 -1.0909702 0.697236 -0.019037694 -1.4622017 2.1229582 -4.729436 1.8270509 -3.648148 -0.9108481 -1.3057216 3.2557683 -1.5289773 3.4436376 -0.7026794 3.1200035 -3.5490713 -0.83382654 1.3866781 1.3242213 2.2447388 0.29699147 -3.2202961 -0.27381247 1.5480336 0.39331877 -0.7701383 -1.0129296 -0.23222476 -1.2136238 2.59066 -1.4398774 -3.6033728 0.33478433 2.9104636 2.2388291 1.522859 2.103383 -3.2631025 -0.8364078 2.989924 -2.0238595 0.8934827 -0.99501073 1.4209185 -3.600313 0.023181349 0.3011622 0.23110825 -0.6081774 1.9090773 2.5032215 3.0842094 -1.1235504 -0.3809473 -1.3710068 1.6766077 4.927564 4.770231 -0.53082806 -1.1378633 -0.048211746 1.0127548 -1.0825591 -4.9042788 0.3820117 0.32618684 1.9994881 5.6424704 -2.3441434 1.5906938 0.70739245 4.319039 0.90966266 7.391881 -2.6328378 4.0325594 -2.644841 -1.4741883 -4.267743 -0.9260393 0.28826207 4.4228673 1.6563972	N-acetylmethionine sulfone is an N-acyl-L-alpha-amino acid that is N-acetylmethionine where the sulfur is oxidised to the corresponding sulfone. It is a N-acyl-L-alpha-amino acid, a L-methionine derivative, a sulfone and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetylmethionine sulfone(1-).
75704	-0.07941373 2.0623088 -0.45759144 -2.4546978 -0.51325035 -2.8582592 -0.52146083 3.3156219 -2.5577595 2.5209494 2.1007118 -3.5629654 0.81263083 -0.580726 -0.62667274 -2.4814718 1.2668471 2.3793137 -4.986366 0.41942504 -1.9270915 -2.1224573 -0.77204263 -5.370243 -1.4955995 3.0127845 0.874735 4.55524 -2.5158815 -3.1796947 -0.71380424 -2.2608519 0.5476238 3.7239373 3.634598 3.9605486 -1.4038719 6.0400405 -0.5362456 3.9196856 -1.1499403 -3.278562 -0.01980159 -0.80965406 -5.1667395 1.3182639 -0.24514481 1.0834216 -1.1910824 2.7359762 3.0622816 1.4539357 3.162883 2.814804 1.7915705 -2.1718216 -0.5386035 -0.89615935 0.4167123 -1.435387 -0.25395954 -4.1482267 0.6377337 5.1921096 0.5855918 0.80527675 0.438949 0.23877388 2.5854673 -2.0073857 1.311414 0.72888434 -2.1427882 2.2265673 -1.0618979 -0.4897264 -1.159647 2.1103628 0.98315537 1.4378198 -3.1880255 -2.2044094 0.29461992 3.0884051 0.7564641 -0.6757357 0.20267949 1.4420121 3.8452497 -2.4818733 0.45848536 3.4988046 2.946276 0.40946203 -0.12051268 -0.8850421 0.5273908 -0.9709419 1.4818289 1.5744275 1.9951794 1.3360244 -2.8971274 -1.3503226 -3.7003195 1.9848014 -0.2772382 0.36560902 2.0362482 3.0684512 -2.528651 1.654861 -4.48171 -1.0253155 -0.4037038 -0.5266302 0.09874218 2.3356283 1.6676524 4.7668204 4.312191 1.8386971 -2.214084 -0.8724771 1.3795592 -6.274846 3.5487971 4.4757333 -0.6514088 2.0691667 4.87547 -2.5185752 -2.166673 1.3041749 2.881353 -1.2543025 1.927444 0.83792096 7.3392887 0.73692596 -2.5519214 0.527073 0.4292572 3.343432 4.6871386 -6.760401 -2.6912277 4.64336 -4.156192 0.4003954 1.4740251 -0.7800785 -4.546029 0.80270684 -1.3289735 1.4885861 3.5319152 3.9047444 6.8640146 -0.7656176 -5.940512 2.3052363 -1.8914438 -3.1006465 2.9201608 -0.6687683 2.9276035 4.4038076 -2.6435611 2.4138048 1.5751673 3.4495833 0.17403945 0.44249234 -1.1203039 -0.48333353 6.261728 2.1478875 -4.7927885 -5.0416913 1.3787389 -0.54413253 -2.8954508 1.0257953 3.5824165 1.9429322 -2.0355535 0.11458044 1.9757736 3.199155 2.4828184 5.6244435 -0.15161969 -0.7460098 -0.9686981 1.4340968 1.8722775 3.16843 2.574365 0.39050728 -4.2891154 -0.409286 1.8487824 2.1669884 0.19696113 -2.7481334 0.8966658 0.76720786 1.1652532 0.63476664 -1.2744174 1.154722 2.4056125 -4.8812976 1.838453 -2.3968077 -2.9778814 -1.5924885 4.274161 -1.7119076 -1.830788 3.7871811 -3.2078052 3.1492758 -7.116597 1.4648498 -2.090232 1.2032727 -3.4093637 2.8818789 -0.14856979 0.4093585 -2.7069588 -1.7076675 0.25924253 0.4277344 4.6150947 -0.8093347 -2.2734957 -0.46727562 -1.1019325 -1.0095265 0.6030392 -0.829434 0.98475736 0.32912034 0.4698853 -0.40119067 -2.4441962 3.3374531 3.7241888 -0.47458345 -0.8929988 1.6940324 0.60469854 -1.7995828 3.9556358 -3.4755538 -2.4991252 -1.811713 0.69793224 -3.6359465 -0.71632016 -2.083348 0.7801747 0.48972124 1.7716913 -2.8152504 3.4550624 -1.5579709 -3.0502856 -1.000907 1.3541358 1.8237408 0.23593998 4.663806 -1.6359595 -1.4813676 1.891699 -2.3117409 -4.071432 0.3303727 -0.85396016 -1.4706035 3.716062 0.72361064 0.45396227 -0.45133373 3.8863606 2.996153 3.9466634 -0.16845214 2.6458313 -0.21261784 0.53188574 -2.3052495 2.2706916 -0.27345577 3.1091325 2.3149357	9-oxononanoic acid is a medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid, an omega-oxo fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a 9-oxononanoate.
165328	0.18395263 4.0005403 -1.9641112 0.9255166 -1.3745155 -5.2506275 -1.9618503 1.1139812 4.0365295 1.9766746 0.55361396 -3.6225548 -2.44655 6.4797287 0.010782868 0.9215814 4.4031177 0.5232597 -10.045221 4.131766 -2.7219381 -5.6098075 -4.711534 -2.2963204 -3.847848 -0.438554 -0.40161714 4.506036 -1.096793 -3.3852954 0.50363725 -1.1703336 2.0187376 4.895472 6.998675 0.7489366 -1.8358672 2.3475106 -2.500614 -1.1954389 -2.9694853 1.9340643 1.7217559 -0.008039534 -2.1250322 -0.5303774 0.5902267 2.540831 0.78845817 4.2743673 3.1781332 -3.0633442 3.4376514 0.5723938 1.1868278 -0.653008 -1.6416082 0.5831325 -2.6574507 -0.95915806 1.4044406 -0.27785268 -0.20513356 4.574737 -2.5897863 -1.8026772 1.7162423 4.800145 0.00083753467 -2.8564444 -0.72338283 2.5239694 -3.3300648 0.3548921 1.5888144 -3.7778754 -4.860994 6.39935 3.08033 3.5881631 -2.5796993 -4.271803 1.242618 4.8843393 0.6925005 -2.2623978 4.979021 -0.97342557 6.0497613 -4.583978 -0.5849367 0.4608922 -0.0088467 0.86835754 -3.5710545 2.628862 1.2006983 0.5641108 -0.5454223 -2.1114254 0.6885398 -2.2439308 -6.5455894 -0.8044545 6.861561 1.4940394 0.04735373 -2.0198731 -2.132284 5.4060364 -3.4659727 -0.94759417 0.6193409 -1.8250399 7.709441 -4.2790165 -0.7580876 0.48765028 5.4414597 3.4943483 2.6740296 0.07903254 -7.9235516 -1.6466678 5.1597605 -8.10104 8.642321 2.7800183 -1.838936 4.9839196 2.0764565 -0.10617122 -7.465889 6.147326 9.866402 1.4706799 5.199394 0.8644269 4.575388 7.3089414 -1.4600333 -1.2647716 0.7824713 3.2596095 7.791366 0.5838055 -4.541528 8.51666 -4.674939 0.37790957 3.2979171 1.6918756 -8.898317 -0.22365707 -0.3895529 -0.57290167 8.597882 4.0933022 5.4500346 -3.3514316 -6.0993543 0.0398556 -8.931811 -0.073801994 0.06850232 -3.1756775 11.049695 4.209095 -5.575456 -3.5184019 0.842008 3.421341 4.278515 -2.2913988 -1.1049819 -1.6240299 3.9286053 6.157823 0.15388921 3.4959326 -2.6097288 0.32700402 -3.6023014 -0.9082616 2.277188 -4.3135695 0.49642488 -0.344168 1.7804246 -0.6853279 4.8640704 2.9783862 1.1094604 -0.25825244 -1.12503 4.425351 1.203801 -0.96960604 0.10871892 2.5390043 1.1815696 -2.2851703 2.3478756 5.163494 3.0896404 1.9379141 0.5995397 -3.7261066 0.4956975 2.7933807 3.87229 0.6752011 -1.1240377 0.06828728 0.46174982 2.7745063 1.633697 -0.38556403 -2.1121325 -2.6139991 1.046283 -5.5292034 -1.0424621 0.6150793 -4.540649 -4.979994 -2.779174 -2.3624914 0.5009259 -0.98516715 -0.010499015 0.70704544 2.9567623 1.0880749 -1.4139425 -0.012558833 4.345755 0.17259195 -1.7924805 -3.6065166 -1.5319344 -4.611742 -3.002217 0.793755 1.3881553 -0.99575365 1.8667647 0.06958735 -1.341904 -1.580365 5.708781 2.8669894 -1.7889498 1.3918309 0.4348181 3.4978025 2.1407557 -6.8722415 -2.533751 -0.67466545 -3.5205958 -2.4747071 -3.7943003 0.122846276 -3.167698 -2.2124574 1.5885696 0.54281616 3.7168765 1.5512632 1.4176648 -0.86292744 -0.5942135 0.67680347 6.0986443 1.7253691 1.3400902 -2.5970519 -0.5596585 -1.2708046 -3.6876125 -3.0005991 -1.2332305 1.5298812 3.48587 -5.573911 -4.389185 -0.5420378 5.665051 1.069387 -0.7269475 -3.238873 9.818508 -1.3680686 0.9489017 -6.3830066 1.4037749 -1.6141572 0.23638555 2.9968028	5,6-dihydrothymidine is a pyrimidine 2'-deoxyribonucleoside having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a thymidine.
446756	0.5894985 8.670142 0.6695838 -5.3563423 1.0900354 -10.052073 -2.4845805 5.8730006 -2.159191 2.502206 7.911476 -7.4877663 1.7946682 1.4908619 0.2927034 -3.0615616 -1.1657819 0.41360447 -9.447529 6.2357597 -8.508181 -6.8180676 -3.136519 -8.101188 -4.3877554 0.9378223 0.93147755 5.715394 -4.304884 -5.7309794 -2.0113838 -2.9960957 2.7388754 4.9450393 2.5229845 6.0672793 0.34036326 6.6441045 0.31738392 5.1854367 -3.8617716 0.011410131 -1.1229867 -2.1568933 -6.383594 0.2899869 5.633071 -1.3282198 -3.8761322 2.2134268 9.247569 0.49036697 2.7713325 4.795168 4.184814 -2.7413416 0.79317343 -1.9179069 -4.905019 -1.1242812 0.13596025 -2.5519838 3.236723 3.8127313 -1.7379513 4.5430846 3.04945 1.904726 1.7606237 1.4141154 0.666229 2.2286353 -4.4761224 3.1390214 -3.2708356 -3.1439734 -5.471098 3.0108798 4.8246746 4.0942464 -2.8285933 -6.876832 -2.3621953 1.0618541 1.133546 -4.8239484 0.21832448 3.4939258 6.920601 0.26051953 -1.0495993 -1.6324499 0.68639445 4.0838947 -1.2252816 1.6592268 5.0228877 -3.3596225 -3.0910952 1.2299626 0.6521389 2.4572177 -5.3532987 -2.9123387 -2.4784796 -1.5606899 -0.9923657 -4.7356796 2.6007793 5.2986836 -7.3026395 -4.1674647 -4.6206517 0.8140295 2.4623034 -1.9125293 -0.4314597 1.3936375 1.5059638 5.222347 4.5106077 -0.11512928 -8.2395115 -4.817319 6.2813416 -6.8043594 9.128219 8.879228 -0.5951555 3.0206032 5.062795 -1.3454149 -6.9611664 4.9741225 4.949223 1.685905 0.849868 -4.5379267 9.802688 1.8498592 0.693272 0.010887153 -0.08799504 5.868485 12.035641 -9.150972 -1.3025432 8.3958435 -5.0570474 1.5948308 6.5350447 -2.7982583 -8.868039 -0.5123313 -0.28649214 2.1913838 6.868102 4.1180854 5.332551 -3.2204714 -6.850472 0.62026167 -6.588725 -3.1148748 3.6373966 -5.3633614 11.446991 5.7008142 -7.8248577 -2.722281 2.4629664 4.0256495 5.182525 -2.1820068 2.2393696 -3.9114366 12.992386 4.8343563 -7.050918 -3.9912639 4.7952514 -0.9212465 -6.9264755 0.50884616 4.692555 3.451629 -5.0625534 1.9550881 0.7156726 1.6558626 8.057571 5.8739963 0.9386341 -4.762756 -6.681076 -0.64436483 3.9464433 1.657288 -1.2579497 -1.5932895 -6.971827 -6.433276 4.5655026 5.8757424 0.9517531 -0.5688239 2.5454404 0.91230583 5.779275 6.428409 -2.0732663 2.9182577 -0.013647005 1.1995689 2.8089497 0.6084924 -5.731732 0.9376148 4.4835567 -1.4577127 -0.22270036 -2.0248497 -6.629782 0.5888126 -7.5276594 -0.7394486 4.5339117 -0.4719165 -2.0585687 -1.2552713 1.1363249 7.731898 -3.282756 -2.315147 0.16995947 0.97859323 0.56271356 0.73306036 -0.61520255 0.91291595 2.5751443 -2.3310003 -1.4723574 -0.5667878 2.836764 -3.7201047 2.4773407 -1.0190413 -4.869684 3.4906378 3.2638996 5.0237756 4.020252 -0.9022143 -5.060313 -1.6653887 5.131075 -6.3953695 0.54336524 -4.1479297 1.291085 -4.967866 -1.8467064 1.2726372 -0.70691067 -1.4958643 0.7440507 1.4042009 4.0742383 -0.58870363 0.7523144 1.175867 5.498205 4.974896 10.709765 -0.551055 2.7927563 -0.77809 0.9775307 -0.6844621 -5.715267 -5.0784054 -4.6104155 3.1881378 6.327122 -2.2264893 3.1654875 -1.390445 3.7334175 -0.6244618 8.721566 -0.20986986 6.012233 -4.7590184 3.058475 -4.0031767 -0.8993665 0.39552397 4.8422194 4.0648975	N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.
71296156	-1.5226943 7.85475 5.163622 -0.85120857 1.6906428 -22.07433 0.664934 -0.01343327 11.175039 6.159134 2.0988712 -6.2803698 -12.326332 7.4517083 6.029782 -1.8031651 3.7662938 -7.374623 -24.44103 12.35211 -10.27993 -15.267957 -13.974629 -4.9697704 -9.184639 6.3221045 2.084452 6.424723 2.914599 -4.750761 2.9828339 -3.5624533 2.096195 10.6799 21.867268 -2.6346936 -6.0514474 11.314179 1.9000927 -2.1132755 -13.638414 -1.8008869 -2.9061854 2.1533558 -2.8214185 1.0517277 0.40540522 7.338762 -1.9533979 24.61375 10.744283 -6.0011797 13.365919 0.6157695 16.881098 -0.99397326 -5.9757667 9.460427 -6.651542 -0.6477213 5.2894855 -7.782041 -0.54172474 7.625826 -7.3763657 -1.6057684 2.5190759 4.9731865 -0.6908338 -8.799262 -0.60278374 5.1390915 -9.924035 3.6162386 0.2781735 -6.93441 -19.728308 12.655246 -0.80061084 4.7032046 -10.698343 -8.632117 -4.1010914 4.975806 4.610121 -4.717242 12.593171 2.2042315 7.6103573 -1.6838642 1.448829 0.927732 -1.8208337 1.6678739 -5.6262956 -5.5005407 6.948621 3.5073023 0.7641875 -7.569212 10.407128 -0.6778453 -15.535608 -0.6318805 14.242117 3.6463737 0.20817547 -0.43297738 1.6286998 3.5619838 -8.830391 5.383302 6.189502 0.84929985 20.155588 -11.851701 -3.2500465 3.5787542 14.783893 7.345154 13.42774 3.4522243 -15.530661 -4.1376066 7.1013803 -22.537365 18.718046 7.8953505 -14.379247 6.323126 0.91576314 5.3590784 -12.318817 16.129154 22.877443 5.3679314 9.239271 -5.3083982 14.989947 14.442186 -8.214644 -0.8267631 6.2813954 5.8769336 22.542913 -3.477396 -5.5693717 18.0078 -14.243438 3.1037254 10.936703 7.9892793 -11.910192 0.3286797 0.44135022 6.986915 22.243681 9.845384 18.858385 -3.9133391 -19.561785 1.7041018 -8.301167 0.5090541 6.1172895 -5.168867 28.674332 7.729255 -14.348581 1.1536548 8.164451 12.417284 7.413173 -4.4885015 -1.9216042 0.71182466 11.785759 12.116093 -0.7484965 -2.820032 -11.518572 4.5870624 -9.222164 -1.1759102 0.7181448 -7.270712 3.7220674 -10.793516 6.658981 0.65737957 6.1657267 8.921912 0.24764115 8.401928 -3.6234882 9.2787285 0.26476163 0.59081084 4.0222664 5.4592257 0.32001746 -0.6509071 7.2276945 13.587167 6.844441 -0.63329023 -2.3495653 1.4953455 -0.79645216 10.423675 1.9281683 -3.0665889 -9.142086 -5.054541 -7.3980107 8.228671 -0.9321972 0.7504658 4.4278827 -8.843034 -2.4141448 -2.3169978 2.3192742 10.417798 -3.6126122 -13.245315 -13.6666155 0.6947307 2.6021647 6.901192 -0.43806732 2.208955 3.590106 5.27337 -0.63594306 0.13107836 12.981599 -0.5423816 -11.877981 -3.4953756 -2.8633277 -2.996621 -1.9226906 -2.4058757 7.9965262 0.9459015 -2.8029735 -6.332628 -5.370394 -2.5118659 4.028887 2.3010554 -6.632357 9.132886 10.27821 10.5689 -0.94562626 -22.289433 -3.696289 7.045003 -7.3706613 -3.9573464 3.3741035 -3.4211488 2.9139786 -4.1515303 8.168703 5.6434207 12.467212 1.2013056 -0.40911263 0.9276632 0.027001984 -1.1569903 17.581947 11.945829 0.7799349 -9.062522 5.833721 5.4908 2.9468627 -5.359413 -0.09388508 0.33109188 11.836879 -12.240198 -8.937296 -4.9678597 13.689497 4.847693 3.1905162 -8.072277 18.650597 -2.7653842 2.9047413 -17.931747 -2.5079422 -6.8459253 9.265708 3.0994697	3''-deamino-3''-hydroxykanamycin B(4+) is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin B. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3''-deamino-3''-hydroxykanamycin B.
10154203	-0.27968723 2.90857 1.9352779 -3.512943 0.46383655 -0.40372592 -1.104388 0.7926125 -1.0851091 1.7064172 2.4803298 -3.1989741 -1.8978523 1.4743993 -0.24938107 -1.3453424 -0.5859956 -0.2727809 -4.8253636 1.4228715 -3.527066 -2.0601804 -2.0127983 -4.600313 -2.2845485 1.6554437 0.06595209 5.6866684 -1.8601682 -2.7436843 0.91726494 -1.400137 -1.5797415 2.545579 4.788852 1.43751 -1.3826392 5.624618 -2.5877259 -0.34786996 -1.9511319 -2.29183 -0.42758858 -2.1434844 -3.4532313 0.3552542 1.3421285 0.8976083 0.91326296 4.5750413 2.0415425 -0.5908394 2.030475 -0.2944668 0.7330402 -1.841781 1.2589087 0.062447295 -0.70372 -2.7725399 -1.7999965 -3.1208522 2.6100776 4.440417 0.3033125 -0.06445959 1.6750581 -2.2727177 1.0740396 0.11684224 -0.06121443 1.8786931 -1.9727045 1.5014961 -2.3555179 0.55258477 -2.0254338 5.211938 0.3437544 0.9568467 -2.337492 -0.6972322 -0.7956604 -0.2834953 0.36425346 -0.60657096 1.3026872 2.5850885 7.8934956 -1.4158133 -1.6195345 -0.58583 1.2912961 -0.6986774 -0.70477676 0.3782604 0.41499555 -0.28107116 1.651726 2.010394 2.225804 0.9368687 -2.235478 -1.7396551 -2.278521 0.50822 0.97964656 0.35925943 0.14401174 3.7248898 -3.8630147 -0.95800763 -4.2016263 -0.6686469 2.2832031 -0.92100275 -1.2309756 1.2738817 -0.007237494 4.5193796 3.9439952 1.3316653 -4.00867 0.6003372 0.48676848 -6.421508 6.040236 3.8670573 -1.5793371 2.2528586 4.2939773 -2.6595483 -3.2350616 3.834683 3.736321 1.7292999 -0.33941352 1.1777725 7.2084436 1.7104001 -4.0315924 1.5971355 -0.55785996 1.0978779 4.5578065 -5.8790064 -2.0564654 5.44394 -3.9624407 1.9750471 2.6416905 0.86833525 -2.26363 1.2649347 -1.4025131 2.3208246 3.7329643 4.7790976 6.2981524 -1.683557 -4.4804945 -1.1949853 -3.3446183 -3.0730662 2.6353788 -0.5699002 4.534219 2.1592515 -2.304136 3.6664562 3.507777 3.425211 1.0017109 -1.521551 -1.7126689 -1.93786 5.4759736 2.930936 -3.9396577 -4.895262 -0.9767697 -0.45396936 -2.6101003 0.02155028 1.7695272 1.6430473 1.6543827 1.3781813 0.46564084 0.962579 1.9116399 4.7852383 -0.6018872 1.1934806 0.20017706 0.16614605 -0.11238139 1.7989193 0.86439157 1.0768898 -2.6871967 0.07822473 1.7390615 3.9243665 1.7725093 -0.6972795 -1.176272 -0.589748 -1.3394145 1.2805077 -1.7251432 -2.228117 -0.9907033 -3.1519268 -1.8908969 0.7874623 -1.6471605 1.6724299 3.153251 -0.4337209 -0.24254574 1.1448958 -1.9729625 2.7455928 -5.3714824 -0.38855645 -1.7825999 1.4894465 -0.39661804 0.32785422 1.0219218 1.2471386 -1.5380517 -1.4862077 0.3529192 -0.34943706 4.371573 0.8380511 -2.5292811 0.26345292 1.2422742 0.39526558 1.4369484 -1.8315471 3.6852446 0.91007644 0.33607292 -0.88014394 -1.1841353 1.189865 2.087179 0.021586534 2.1523662 -0.12345642 1.1623557 -1.9797051 1.4799416 -4.275352 -1.3518873 -0.07302995 0.57839704 -1.9140012 0.09056641 -0.76149607 4.8234143 0.42217457 1.7305319 -0.19337861 1.2718937 -1.5017272 -1.1705203 -0.7806283 1.4173911 -0.4124533 6.2038345 5.5128646 0.04004687 -4.014877 1.2668585 0.11442445 -0.67453206 -1.3506896 -1.3988973 -1.3992535 5.0724206 -0.86074984 -0.117426574 -1.3743333 2.9296074 1.8555183 0.9290782 1.1783162 4.1320047 -2.3915205 2.9331696 -4.8312254 -1.3653188 0.66157615 1.3762205 2.2882483	Pluronic P-123 is a triblock copolymer composed of a central hydrophobic chain of poly(propylene oxide) (70 units) flanked by two hydrophilic chains of poly(ethylene oxide) (20 units each). A polymer with the formula HO[CH2CH2O]2O[CH2CH(CH3)O]70[CH2CH2O]2OH. It has a role as a nonionic surfactant.
44151818	-1.2495779 7.3687234 -4.8272166 0.01848282 1.7307674 -4.899342 -13.703573 -2.0075111 -6.779874 5.2973146 7.9485745 -5.8129344 0.19127272 11.095851 -0.321971 -0.55735123 7.838963 0.11251779 -12.511063 8.934996 -7.1885257 2.381675 0.94171906 -8.224586 -4.456011 -0.5063822 -0.56079566 7.920303 0.82689565 -4.3057795 -2.2850816 2.3639581 4.350114 8.834437 0.17941323 1.601066 7.947764 1.420892 -0.2655382 -3.5533707 -4.2795453 1.2048715 2.9010375 -2.9534776 -5.5542517 -5.41436 9.748543 -8.468885 -0.22665642 -2.2761195 7.8662744 3.4644632 4.9491076 0.7570026 -5.5374827 3.1682785 -0.694706 -7.443964 -6.206017 -4.041022 2.0159245 -0.17813325 -0.9380851 4.967824 -1.1319387 2.1236897 0.8811856 0.67619544 -0.2765671 4.416371 -1.7665961 6.360843 -1.0056655 -0.58048433 -5.3663244 -3.395623 -2.6467888 6.4659863 11.730582 5.7482963 5.8833404 -4.367024 -0.5515403 3.9872189 1.1026893 -5.3786707 1.6742277 -1.9214125 14.1108265 -1.3571012 -7.74365 -13.422552 0.27622348 1.4537311 0.4819482 4.033018 2.6074772 -3.1483045 -7.114692 4.481667 2.3851497 -5.684849 -1.7419277 -2.1634643 -0.024913922 5.6848907 1.0715742 -1.1237152 -0.5113781 6.884816 -4.103335 -2.8048522 -3.3770833 -4.8271847 3.1213067 -5.532646 -1.3286334 2.469899 0.18058504 4.9658117 4.718556 -7.654648 -5.4270926 -1.1715491 6.1476927 -8.320118 10.918528 7.7843847 0.71956205 5.6836696 6.300426 -4.358693 -13.610911 6.328533 9.597353 5.215318 -1.3181319 -5.7827215 -0.15357958 4.2374177 -2.5146837 3.5259817 6.177808 6.8736587 12.448952 -10.536401 -7.43609 7.1590915 -8.2345705 4.4533324 6.3445196 -8.89086 -6.672363 5.489991 -3.5449753 -1.2911793 4.029221 4.3213344 -0.11447193 -7.2162247 -0.40642107 -2.3093505 -6.127797 -0.05076757 0.34444907 -6.5792327 15.259738 3.489146 -2.6629994 -5.0811114 -4.70455 -2.6965675 12.137839 -2.1545677 10.687911 -7.8634744 8.156452 0.22305004 -7.9538474 2.3474116 12.3106575 1.8512808 -2.7451801 -5.1679916 8.933062 0.2676563 -10.8933935 3.3510346 1.8651258 3.1356463 15.358077 -0.9012393 0.046140075 -8.461346 -4.4088616 -2.7575383 2.943968 -2.4967093 -0.19072436 2.9339128 6.9299397 -5.8118615 2.553699 1.3378811 0.35125366 2.4085968 -3.011496 -4.930964 7.2172394 3.7043393 -2.816183 9.814724 2.975317 5.1105423 11.634929 5.3791857 -4.9455757 5.964438 -5.6340995 -1.133324 10.174102 -11.089378 -7.237792 -8.8768835 -9.538312 -0.61568516 4.9744034 -3.6703348 3.0478296 -1.2868791 5.367811 15.992361 2.6430461 -3.2869828 -1.6369256 4.772124 -5.677165 4.974627 2.578618 -1.9303098 3.0967216 -7.5566993 -4.4640203 5.9391203 -3.618085 -2.1964343 8.118194 2.4515004 -9.165633 3.0938196 3.276906 11.34388 12.772073 -1.0584843 -8.893411 2.016359 5.016391 -8.8028965 2.6951313 -9.220814 -4.595935 -0.5501231 -8.667379 2.1550055 -7.7791653 -5.316022 0.27081877 1.349729 3.0919695 4.2736945 3.633656 -1.6910605 4.970201 11.523967 17.408762 -8.323295 3.3937237 6.8128905 -2.8436856 -4.5179567 -12.172349 -6.719204 -12.718394 7.8850555 4.7323933 -1.9364983 1.3824137 -5.272847 1.4922903 1.4328824 5.357348 3.4445436 10.858453 -4.0794086 4.9805174 -9.564858 0.24230373 7.457001 3.8560212 5.679715	Flutianil is a member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines. It has a role as an antifungal agrochemical. It is a nitrile, a member of thiazolidines, an aromatic ether, an aryl sulfide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
84956	-0.37238145 8.145461 -1.0956011 -5.2554674 2.3241632 -7.6907783 -9.112618 5.5407915 -11.411005 5.3022933 7.230175 -7.0718074 3.0409136 2.7761538 3.788921 -5.497687 -0.02118098 3.8031738 -10.673861 3.2089393 -7.9665723 -0.15631534 1.0446608 -12.186932 -0.7025547 2.6983757 -3.248891 8.902483 -3.3241525 -8.614631 -3.3803196 -3.9074032 1.822996 3.5835655 1.6050726 6.258284 2.0534508 8.082887 -0.67768896 3.7177114 -5.658118 -2.6482334 5.5155334 -3.910119 -9.481536 -3.5311587 7.333383 -2.7596078 -2.396929 3.6846967 11.559147 2.3811228 5.269986 4.143662 -2.6320128 -5.5774374 -2.470126 -8.0960245 -6.1054244 -0.19999036 -1.2305082 -4.483905 0.30879372 9.033116 3.3760061 5.0278664 -4.94001 -2.2306073 -1.0611384 1.7024848 -2.6202016 3.4497695 -3.8868895 4.538735 -1.8444803 -0.14001474 -1.9501305 8.979467 3.136822 6.47543 0.8283582 -2.831468 3.8691835 4.4249525 -4.2583585 -2.5081775 5.8022633 -4.5918894 13.220486 -3.5161657 1.9340092 -5.8889637 3.0039525 -0.16104946 2.3594398 1.1099668 -1.2655016 -0.71164817 -5.4083323 3.650421 -1.9758184 0.0003041178 -5.3269987 -2.4791346 -1.0915989 4.494537 3.0586178 -3.939206 3.9225364 5.6739545 -2.915065 -2.2063506 -8.969697 -4.6059165 5.5215526 -3.8070352 4.905352 3.0810604 3.0769649 9.268641 4.541973 1.237484 -8.681514 -0.93505234 10.352491 -13.804864 4.269954 10.101851 4.4255214 2.0575635 12.518568 -4.352267 -8.754693 2.86818 7.218868 2.365224 -1.1269908 -6.1336884 3.2896187 1.8758681 -5.463316 3.5828948 0.991987 6.4240265 17.020813 -12.535931 -4.0683317 5.7485237 -9.07034 3.357228 13.58538 -9.052929 -15.059264 4.484461 -5.965462 2.0404444 3.6973517 3.5824003 6.872847 -9.385898 -3.3192008 -0.41714895 -7.534496 -5.1555057 8.200283 -0.7786878 13.95999 8.585211 -4.845232 0.2717152 0.6632581 0.54206 5.0669284 0.97664374 4.726147 -5.9926553 10.719059 -0.12931673 -15.063009 -8.330542 10.573016 1.7283554 -7.3251157 -0.7226669 7.3433375 4.756703 -10.512283 3.6844635 -0.9553301 4.3704658 8.459142 3.3384354 -3.621417 -4.386704 -5.6218476 -2.4485254 4.8080473 4.020376 2.0402377 0.5084262 -1.068409 -12.124246 3.868281 4.2146244 2.3269591 -3.9733782 1.9936378 -3.5454066 6.3839316 3.9610648 -3.0985255 8.751304 5.381591 -2.9753594 6.6902466 0.43616676 -8.410978 3.3120823 4.2712064 -5.3109555 2.623957 -7.9185133 -7.419301 -2.6166093 -18.036446 2.8348765 4.303156 -2.7679853 -1.9381117 1.178158 2.639048 11.208043 1.4948533 -2.8974042 -2.56665 -0.903024 0.11979377 1.1983151 0.3462285 -0.2609876 -1.2084342 -8.308112 -2.019572 0.19192569 -1.6929939 -1.5822535 5.2291994 -3.2163537 -9.27353 7.063084 3.4499764 6.6706467 5.4174943 -1.337015 -2.8240619 -0.92255366 6.2654777 -7.18373 -4.4060535 -9.56768 -2.1754322 -3.0921085 -8.625352 0.6776403 -3.2774773 -3.7739673 -4.0528684 -3.7861972 4.7233753 4.669353 -1.32015 -4.381192 2.5037518 9.576183 9.717765 -0.6808174 1.6031519 5.27169 3.9681726 -4.8280964 -9.116646 -10.404944 -8.015636 6.763928 7.552245 0.60216326 6.7135525 -1.2832067 6.638498 2.865272 5.804266 4.514315 8.109894 -2.3445365 5.4525695 -6.1420665 5.3491907 1.0218239 1.774246 6.4235473	Dodecyl(triphenyl)phosphonium is a polyatomic cation consisting of a dodecyl group and three phenyl groups attached to a central phosphonium. It is a polyatomic cation, a phosphorus molecular entity and a heteroorganic entity.
3954	1.3201138 9.934894 -1.536695 -4.825727 -0.17812434 -7.249382 -12.263695 3.1637287 -10.110666 7.069037 9.8928175 -5.4041414 2.8151484 8.015304 5.019648 -1.1221123 7.656904 1.746954 -11.555774 6.9578395 -8.046424 -1.092751 -3.4826813 -10.589487 -1.6598567 -1.3462896 -2.8252091 12.49374 -2.5927725 -9.329284 -1.8659258 -0.80141556 2.1038747 5.9695816 2.7308233 3.4747634 6.0039005 6.8736286 -1.233028 -1.3766955 -7.031281 1.1905873 10.547808 -5.7292547 -4.530412 -4.3893504 9.917655 -7.404023 -3.4120917 2.1282046 10.602062 -2.056477 6.639772 0.38859928 -3.5197144 2.8373783 -3.7756603 -3.659173 -7.3177633 1.1082467 0.38590533 -0.3052106 -0.7378883 11.478939 -1.6606684 4.49438 -3.4465673 -3.892232 -0.8736298 3.4160051 -3.4951522 4.8268085 -3.6726842 2.872886 0.14653361 -1.3114905 -0.83172464 10.172051 8.619953 8.838357 2.9218051 -2.6315362 2.6028347 3.426561 -2.6747437 -6.1905675 5.689987 -4.2048793 14.596096 -1.0305145 1.9163756 -9.854476 -2.9244542 3.1666718 0.32437652 4.2130094 -4.3365083 -0.3270576 -8.867558 0.6649097 -3.0306394 -5.235497 -6.382535 -2.8685727 2.9110754 5.765525 -1.2925093 -6.976748 0.52168477 6.0754457 -5.620369 -6.160673 -6.055244 -4.872654 9.0837345 -5.4013004 3.5927963 3.0330184 -0.45361206 7.808841 0.54492086 -1.101514 -6.876091 -0.9481697 11.356667 -12.426434 7.20633 7.5581517 4.143258 4.606999 7.8576097 -1.8332072 -14.518083 4.6116962 7.681514 6.2663393 -1.6829156 -5.363683 1.2299514 2.7948601 -5.344092 3.118473 3.138714 4.6677127 10.899591 -10.688473 -3.3755069 3.8535762 -8.884698 4.044526 9.048738 -9.771749 -13.293249 4.7067723 -0.8927635 -1.6564779 2.1428761 -0.46250153 3.3582463 -8.800408 0.34595448 -0.99528617 -9.9569435 -3.6260204 1.3250991 -3.0850272 17.546057 7.634248 -4.4044147 -3.5130687 -1.2580317 -0.31153855 7.6668687 0.0031150281 6.0674405 -8.02809 5.446717 -0.27630976 -13.665416 -0.60074764 9.129678 1.9152818 -8.93742 -1.5169653 8.153452 2.3000963 -11.672978 6.1483264 -5.0689754 0.2573583 13.713623 -0.3534856 0.38205427 -5.768039 -4.6413455 -3.564985 7.930253 -1.8825809 -0.32112187 2.4157834 4.297328 -12.378402 4.688016 3.7000136 3.720438 2.3103778 1.9757688 -2.0275521 6.5786524 6.95043 -2.9056962 9.526974 3.47339 -0.9124821 9.834327 1.9202986 -5.146898 2.247298 -0.19187075 -1.1047404 8.328719 -12.849985 -8.752263 -5.9554315 -10.185618 -2.0934255 6.341833 -3.4042323 3.704074 -0.3636078 3.4511018 11.64448 6.3361845 -2.1657252 -1.3410054 3.3468442 -4.552331 1.4739429 -1.2584825 -3.2710943 0.6162169 -6.8254685 -4.877145 1.8200911 -8.689936 -4.615113 4.0955234 2.3804178 -11.121826 2.847384 4.0291324 9.395109 9.166756 -0.6021544 -6.1566744 1.08963 6.533954 -7.5126715 2.1915164 -8.475107 -5.1885757 1.4777615 -9.863558 1.5608263 -9.317362 -4.742677 -2.4121962 -1.0416483 4.243303 7.4606876 2.0463665 -5.320782 0.4099174 14.4097395 17.00408 -10.415389 -0.47029778 9.531052 -4.4529886 -4.892319 -15.990941 -12.857354 -11.429294 8.940236 2.3030424 -3.6302655 5.4153385 -3.5730271 7.267356 1.9092393 4.084973 3.313558 12.254466 -3.4153006 2.6684268 -8.610425 3.4666562 2.4119136 2.9213772 5.0849705	Loperamide(1+) is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a loperamide.
46906083	-3.0156384 5.680421 3.5641904 -0.651453 0.38321432 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.9712415 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.852349 -4.6197805 -7.0799866 1.8131328 2.7582636 5.1147976 1.3561683 -5.438837 2.2072089 -1.8117899 2.9284067 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.50479984 -9.373112 3.5404036 -1.3663774 1.14697 -2.9379938 0.35247564 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.5489719 13.035561 -0.028020032 -3.2983682 8.769292 -2.8911633 -2.364067 4.3032575 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.1741104 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112026 -0.076742254 -5.8988385 -14.446834 9.180297 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913384 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575228 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.5577951 -12.216718 -0.63631344 7.9330134 3.096451 -1.5401485 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.316429 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.357533 0.092229635 4.7523613 -11.119013 14.335929 18.169582 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366779 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.724535 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144016 8.525611 17.333166 -4.002394 -16.046192 0.80673444 -7.9093366 -1.0921237 5.0677996 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.55693 -1.7682359 -2.829959 0.4523694 12.011855 11.693874 -2.8398204 -1.6615164 -9.02425 1.6792967 -8.677875 0.43218178 0.8979102 -3.1821642 2.6438665 -7.0413346 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218922 1.3305719 1.9678881 1.8866725 0.631758 -1.5067775 4.6267266 11.323122 4.173009 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.324389 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769916 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982302 1.7562027 1.7494054 -2.2627363 1.0840659 8.780198 -0.72121954 -11.870954 -5.2775545 -2.937754 -1.0583959 -0.8819298 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.739869 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.9541254 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949245 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.3706923 4.993473 -5.549119 15.249858 -1.4909297 3.4862492 -13.641369 -1.90731 -2.9195173 7.5373664 3.6764083	Beta-D-GalNAc-(1->3)-D-Gal is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.
134716587	3.6554627 16.43477 -10.71728 -16.896177 -9.8148365 -5.1074104 -17.739733 9.345806 -8.059212 11.849528 15.746887 -22.92768 10.111098 33.604683 9.864611 -15.412855 16.220816 0.057638854 -27.136473 1.316659 -5.865594 -11.370535 -3.550786 -22.183401 -12.161022 3.4268074 1.4481791 26.910456 -11.475761 -9.938543 -5.7833147 4.1959214 7.119285 14.297938 11.439376 14.093753 1.740418 12.869877 0.64531904 1.4358987 4.4581823 -8.105294 -2.8664372 -19.23679 -9.945909 -2.3267398 9.575077 -8.98683 -0.26691028 12.782331 14.680144 -3.0905395 14.743995 21.529398 9.470089 5.60851 -3.5236824 -8.115183 -4.4968405 -3.5540586 6.2290816 -13.300809 -6.2549896 17.551567 -6.8205967 0.6978129 3.548278 6.0626245 5.8465834 0.12148595 13.984017 6.7689495 -21.629337 -2.1827018 -7.9773264 -0.46881476 -13.676855 15.477517 21.996922 10.802435 -2.0901341 -8.911922 3.283868 8.529671 3.775962 0.11145261 -1.5600262 -0.3060587 14.872347 -11.214756 -13.7057905 -1.5568638 12.51219 -3.207646 -0.45901906 5.0759764 7.2641435 2.3359778 -2.4016328 5.3663034 6.329478 -21.790148 -20.5179 -12.463439 -5.3741317 6.764274 3.1285148 -4.5629683 9.458011 3.3799536 -9.266149 2.0709176 -23.99844 -9.345295 0.6976972 -9.869851 -0.44917113 0.37752926 9.0117035 24.487514 21.079363 -4.003049 -2.1011553 -2.8345616 10.839484 -24.890583 22.009756 10.229751 -9.29634 11.140125 14.913814 -11.564764 -20.362564 -1.8983133 25.973341 4.7223535 -0.7205216 1.7610083 30.353012 16.815245 -18.594105 -4.6016107 -8.144188 16.477535 13.5688715 -32.509014 -7.561128 4.3721466 -26.914543 6.799244 2.2517505 -7.6492457 -43.635624 9.249002 -1.5303884 -3.9712229 11.80263 20.081425 18.372458 -18.556759 -13.747502 10.710598 -4.44165 -16.379602 11.769778 -1.7981904 8.231075 14.953559 1.1138058 3.075179 -0.53958476 8.1171255 6.5402255 -0.9421253 -1.1675355 -7.7403555 21.643312 10.408723 -5.4872627 -0.22762305 11.144672 -4.0617423 -15.036061 -8.617427 19.037989 -4.0552053 -23.537 10.425501 7.1225004 6.147747 21.226387 16.939066 0.85946244 -9.351747 -3.894902 0.7368553 7.9999094 -7.1431117 6.371479 -1.0902369 -3.4063506 -7.893037 8.480131 8.740323 -10.25603 -3.2082882 -2.4933388 -10.287003 15.317894 3.1497347 -5.6344557 23.964808 10.935962 -4.6699386 16.614733 -1.5383908 2.791881 3.0211594 8.328834 -2.9966152 2.4085674 -6.682437 -17.454948 5.7654524 -27.184565 4.3142104 11.567556 -10.306005 4.071298 -6.7026935 3.6921954 13.550926 3.43921 -24.884905 8.658755 2.7353826 12.150822 -3.2095828 3.1073375 -6.4549704 3.4515772 -4.105112 -6.598221 -5.8994465 -1.9388642 -2.0184252 5.6968822 3.4101393 -6.0795684 7.9097366 9.718787 8.409347 4.699632 5.6043997 -3.0615585 -1.8347762 20.425743 -10.455132 -1.901699 -18.900833 1.059834 -18.128231 -14.205792 7.2250524 -12.382971 16.884985 6.848934 1.4496057 2.4064403 2.4524567 -8.12962 2.9968567 15.056729 17.031263 9.337802 -1.0099788 5.548641 12.262696 4.7505264 -8.707226 -25.84494 1.863378 -11.538208 3.6442041 13.214435 -4.3352485 1.2137376 -4.5440917 19.462246 -1.6430169 8.81058 5.5195208 16.814636 -5.325982 2.1262865 -13.15294 7.1051264 10.300707 3.224273 7.61576	Ferriheme a is a ferriheme in which the 1-hydroxy group has S-configuration. It has a role as a cofactor. It is a heme a and a ferriheme. It is a conjugate acid of a ferriheme a(1-).
5497165	6.0729156 10.266708 3.9298515 -12.680798 1.1851324 -8.172551 -7.144288 9.683758 -9.965331 8.263169 11.815857 -11.9785 4.6018887 -5.4303684 -2.4925687 -7.4190226 1.132028 11.825997 -17.226412 -1.3030586 -7.1342635 -4.660991 1.4968605 -21.700516 -5.892953 11.55947 1.5353031 16.965763 -11.038325 -10.563978 1.6796905 -9.480557 -3.8385637 10.07181 14.775299 10.60184 -7.144043 23.30803 -3.5670164 11.93361 -2.4413245 -14.546728 -2.1101573 -5.5749316 -17.127605 1.3362842 -4.269568 6.8838964 -2.4568949 11.075167 13.3768835 7.8822584 11.440528 10.076678 7.5659943 -12.896484 2.034184 -1.6065799 0.8009374 -6.2209063 -2.5274448 -19.235882 0.802927 22.97401 10.140107 1.461666 0.6794842 -3.622324 9.097405 -4.881566 1.1887066 -2.7732165 -9.3951845 9.77574 -4.35768 2.2304718 -4.148987 12.592788 4.8606615 3.7966726 -11.797012 -1.6123949 2.0192175 13.801309 3.7150478 -0.86961085 5.1488485 6.3199716 22.836222 -13.010455 4.817558 10.329706 11.89197 -2.6013136 0.30616936 -2.0829558 3.393734 -0.6535405 10.271761 11.656259 9.186806 6.684396 -9.362819 -2.102552 -16.319399 9.156673 2.0828757 1.0688232 6.5201244 15.61788 -7.616725 7.7758517 -17.264606 -3.9311357 0.50775164 0.78842974 -6.1873636 8.530253 11.320323 16.429068 21.613998 5.159676 -7.1313815 -1.219759 9.072413 -29.002102 13.349088 21.0784 0.28708136 14.343795 20.71765 -13.0118265 -7.1564946 7.540816 13.991258 -5.068461 6.2911158 5.484 23.75537 2.0824609 -11.968765 1.6008216 0.05406023 8.312772 19.208769 -29.15201 -8.082208 18.634054 -16.17033 1.7634101 3.6970978 -0.36630005 -14.234018 5.3102536 -8.190175 6.4157205 9.605231 19.200089 28.088593 -3.2137277 -21.006702 5.7076283 -8.959399 -13.282711 14.707149 1.7510117 10.282259 17.625263 -9.889865 13.805631 8.133837 15.83812 -2.5739357 3.0427978 -4.453145 -0.094707265 24.466213 9.010446 -20.811682 -20.771008 2.2894065 3.0972064 -9.121138 2.5387154 13.138173 8.294718 -4.3791103 1.5118033 8.981 15.394669 2.6294334 23.858097 -3.7106397 -1.4529675 1.0899384 2.9408007 4.963015 12.453019 9.21801 4.225456 -11.072168 -0.58767796 5.7801757 5.58704 3.5547 -12.924321 1.3801713 -0.60759854 1.290241 1.2856483 -8.267987 -0.013941228 10.612828 -17.724024 1.6765232 -3.2296643 -9.606477 -6.075533 17.105236 -6.612706 -6.1549683 13.756713 -10.48576 9.701419 -33.7951 5.541344 -10.026598 1.4024184 -11.190174 12.097824 3.431006 4.14408 -7.829058 -10.555873 2.8651607 1.4343824 21.662235 -1.5235268 -9.961501 -2.4820864 -2.5401 -4.185319 6.302887 -5.0089393 5.323812 6.8874617 2.6940627 -3.0598493 -6.9857564 16.880533 12.168046 -1.5098652 -2.3026314 2.6716437 3.7140715 -7.1008854 13.391624 -13.153585 -12.271462 -7.6436005 4.894475 -10.8645935 -2.4534714 -8.625169 9.923184 0.5499564 2.0471783 -10.743863 14.019549 -6.618299 -9.013059 -6.8109407 2.0172143 4.7505455 1.5901164 22.63021 -7.0783315 -6.9334283 14.109838 -7.4463854 -10.675727 1.3610021 -6.149057 -3.245229 16.234266 9.534519 3.44313 -5.0364966 12.578236 12.019517 14.49779 4.74554 12.256449 -1.1741822 8.09739 -10.766555 9.578356 -0.1941356 6.1651134 8.843552	1,3-dioleoylglycerol is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.
9971251	3.5233397 4.38384 -2.9916282 -1.6188548 -2.0252683 -4.482039 -4.806056 -0.51211035 0.89752173 4.0011296 6.7956634 -5.227741 0.005170986 11.601829 3.242072 1.8148046 9.003374 0.14288476 -7.821226 5.6719174 -4.585324 -5.4775786 -4.2395215 -2.855884 -2.5551848 0.4494024 -0.11556671 12.126601 -0.4883687 -2.4800463 0.86411595 0.75098634 1.8488559 4.6729455 6.194869 0.3011983 -0.047656484 2.7050211 -2.585374 -1.1818373 -4.479271 1.8707294 6.8797092 -3.220387 1.1292241 -3.5870512 5.186976 -3.2221494 -1.1175226 5.1308174 4.6047883 -2.051536 2.9525163 0.79301775 -0.57481444 5.4114504 -3.1361837 1.818036 -2.3515234 0.64599884 0.97249067 -2.930688 -3.866062 4.826753 -1.7499694 -1.7355554 1.3602414 4.070179 0.49003595 0.21998875 -1.3631936 1.041465 -0.7436256 -1.021254 3.278188 -6.05153 -3.715489 9.482082 6.575401 5.4885464 -0.9567535 -3.908701 -1.0197165 4.186776 1.5498203 -5.4566593 1.5184773 -4.2128053 11.062329 -5.1270003 2.9736779 -4.18279 -3.3782387 1.563927 -1.6275251 4.255705 -1.42383 0.56466186 -4.8994575 -1.0637538 0.63604534 -9.798426 -8.753504 -0.67466307 7.0098767 2.3550022 -5.247548 -6.393083 -3.4370065 3.5649302 -6.3280835 -0.11554925 3.3433719 -0.5585213 7.2799215 -5.712185 0.81396484 -1.7843156 3.532273 6.724341 1.9673764 2.0642984 -4.5872827 -3.1909635 8.843279 -7.8855615 7.143771 3.9973395 -3.5911787 6.2774806 2.9628751 1.6807362 -9.097287 0.7519011 8.631487 4.5934687 3.2085156 1.2731838 4.9854574 7.17285 -4.8321934 -0.83101267 0.057875074 5.183726 2.0064936 -2.8066792 -4.323468 2.9038055 -4.44566 0.9440867 0.8351354 -2.4010353 -8.748585 1.8569458 0.49635935 -0.8056165 5.647859 1.4775403 1.5664704 -5.090179 -4.452508 1.4097072 -5.583216 -3.1609898 -4.4040422 -3.462987 8.297223 2.1650145 -2.5538197 -4.0907907 -2.488481 1.3821745 3.3828537 -0.45800164 -1.7588472 -2.0379734 -0.4706042 4.2147636 -2.4702055 4.8373675 1.4731221 2.4272883 -7.789161 -1.52231 4.5282793 -2.0128183 -2.2872033 0.9014489 0.30531242 2.4942183 5.8373585 3.0414796 4.4624667 -3.311776 -2.5962887 1.4548466 5.5430007 -1.7679572 0.32050154 1.3964258 3.9041457 -4.2255588 4.4878044 4.666785 3.7172651 3.9071443 1.369938 -1.0222008 2.096772 4.137587 -0.7787659 1.9317373 -1.9829736 -3.0976253 3.614677 1.9144596 0.44513428 -2.2593627 -1.9255248 -0.07853229 4.7562766 -7.2516246 -4.066498 -0.16288617 -1.2539396 -4.921323 1.5439118 -1.7443097 0.14259802 -0.17139477 1.166029 1.1908292 4.6235614 -0.6311932 -1.2374465 2.4641948 0.35605997 1.237747 0.3595838 -5.442465 -3.4366822 -5.3369746 -5.1291385 1.6032442 -3.5791683 -1.7808857 2.1931493 3.9072165 -0.68964267 -1.8472853 1.9807472 3.895443 0.1519809 2.0751941 -2.3464148 3.6925087 4.747807 -5.1440115 1.5022767 -0.74976474 -4.4871044 -0.548938 -4.9634204 1.231688 -8.284813 -3.94835 0.022425812 -0.961172 3.4799058 2.460756 1.0002633 -1.9604602 -2.5348518 9.436429 7.2187405 -3.4403129 0.8710351 1.0132176 -1.7742596 -5.4965773 -10.181876 -6.6075773 -2.3121345 3.260893 2.0464587 -7.598501 -5.043842 -1.3110886 8.389973 2.9676428 -0.069901206 -1.0681812 9.443246 0.15260926 -0.862964 -6.8021274 3.1853943 -3.8502698 1.0595973 4.677414	4-hydroxyestrone is a 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4. It has a role as an estrogen, a human urinary metabolite and a carcinogenic agent. It is a 4-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a catechol. It derives from an estrone.
10888332	5.0188813 3.394351 -0.68477976 -0.59414625 -2.9070296 1.1564884 -2.9841568 -0.7341949 -1.3348421 2.879672 3.1971333 -2.6706572 -1.0984664 4.5943956 -0.74466765 2.3542616 6.6078954 0.392567 -1.0512525 2.6639383 -2.7774377 -0.27794638 -4.2299185 -0.49039757 -4.170291 1.5067888 0.20845243 5.975469 0.0921213 -0.414795 1.6487763 2.163854 0.6032511 3.0962884 5.9260473 -2.2869823 -0.012985587 0.7947992 -0.6922426 -0.53859144 -4.0552754 0.8154913 6.205772 -0.38696614 0.13874939 0.14957437 0.96861976 -1.3927275 -2.988811 0.86296636 2.523067 -1.6286024 -0.36358535 -0.64329207 -0.17978634 4.3661737 0.62344 4.190376 -2.2430148 0.15742815 3.9451497 -3.2840638 -1.4592302 5.57765 -0.24630398 -0.7361529 -1.173629 2.5080698 1.3518466 -3.1534781 -2.0278604 2.1925812 -1.0097809 -2.3102036 2.984568 -2.3225338 0.81837493 6.8041983 2.858954 1.9735861 -2.6872065 -2.573689 -0.4176597 5.0133376 2.7037592 -3.9260976 2.1643198 -2.8798459 7.996072 -3.074186 2.2070565 -1.8743678 -2.990984 2.1326563 -2.292306 4.426817 -2.6325355 -0.9452094 -3.1069632 0.045275457 1.2608154 -5.3891473 -4.517533 -0.4075818 4.2867975 2.0873804 -3.7045636 -2.9168973 -2.8630307 4.598612 -2.2237854 1.3410603 3.848472 0.64824396 5.245163 -4.116487 -0.2594517 -1.133426 3.2600026 3.8514695 -0.46454883 1.7727978 -4.027857 -1.9431896 4.4924016 -4.794977 4.9192452 0.87200856 0.016299993 4.679874 0.18460025 1.9133689 -7.641005 3.3605368 6.0315995 1.4596405 3.7213776 0.5812475 2.8576834 3.371824 -1.4920119 -0.64913636 2.4497323 3.9904878 -0.37136596 -0.73794657 -3.9000974 4.9366374 -0.4505699 1.9344726 -3.2884154 1.2112331 -2.356967 0.65367603 1.3541853 -1.589054 2.466972 1.6693181 3.1522384 -2.158917 -2.0460253 -0.62643516 -6.062421 -1.3652462 -5.478895 -2.3020165 5.3026114 1.4136524 -0.53715646 -2.0773551 -2.883158 0.51425195 1.3425148 -1.5580021 -0.92777324 -0.33892575 -2.8280847 3.0953197 -1.4984992 2.2528985 -0.84040177 1.3325993 -3.423743 1.7044126 4.1609097 -1.1297289 1.2093129 -0.91898227 -0.581253 0.81094944 4.6162944 3.072608 3.9604878 -3.7350903 -1.2961881 1.7147896 2.6256344 -1.7424446 0.42629305 2.121842 3.5782373 1.443691 2.4043846 3.546749 3.3164105 3.3094487 1.6983528 0.0141462125 -0.94051445 4.9756846 1.6674292 -1.1912658 -2.5009124 -1.4369417 3.664859 0.5090917 0.5938889 -4.7144003 -1.079113 2.1333983 4.2824936 -3.3746154 -1.8033743 -2.9430962 0.51355004 -4.467777 -1.8765166 -1.3838924 -0.18222183 2.478164 -3.7204692 -1.7042626 3.2743633 0.3614428 0.5064571 3.245475 0.6173756 1.3840306 -0.1139691 -4.007451 -2.304299 -3.5711987 -4.5938497 1.5938234 -4.6493187 -0.6044818 1.5579666 2.8452053 -2.2544744 -1.0620813 2.4993541 1.2381159 1.4937254 1.7627254 -0.68446594 4.819224 2.5598376 -4.401857 0.52861744 -1.947627 -6.3007474 2.10047 -2.7748919 0.97627294 -4.542163 -3.2866738 -0.22958392 -1.8655788 4.1341043 1.7221293 -0.26904505 0.7027714 -2.2623346 3.2074876 4.4823284 -2.4428115 -3.1622915 -2.035285 -3.2495732 -3.6057649 -5.0938687 -3.8119018 -3.1893768 0.24043535 -0.33051097 -5.127642 -4.9209614 -2.585077 3.569318 1.5272827 0.5228751 -1.7037922 5.230308 1.9424961 -0.90083367 -5.252745 0.7798222 -2.3862875 -0.38554087 3.1184814	Isonitramine is a azaspiro compound that is 2-azaspiro[5.5]undecane carrying a hydroxy substituent at position 7 (the 6R,7R-diastereomer). A synthetic Nitraria alkaloid. It has a role as a hypoglycemic agent. It is an azaspiro compound and a secondary alcohol.
56927912	2.9538765 6.0608463 -0.85213345 -3.0005155 -2.0338235 -5.5538416 -5.1146164 2.6476047 -5.484635 7.9866333 6.322348 -6.161272 2.6388173 3.487471 3.180018 -4.085968 4.6784067 3.432517 -10.464678 2.8592153 -3.464255 -5.177345 -1.3408202 -7.945622 -3.1977282 5.011213 1.8781561 9.814178 -2.8816094 -6.720626 -1.04455 -3.8396564 -0.5996461 5.768022 10.154269 5.044392 -0.9250269 7.6930447 -0.10605396 3.7778885 -0.7458314 -4.5243955 2.0289037 -2.5051997 -6.2985044 1.5762036 0.42726028 0.4265814 -1.7496419 4.610739 6.7744255 2.6009557 7.181134 4.6846313 2.4781344 -3.152285 -2.1175225 -0.7449642 0.89767987 -3.2463763 2.199942 -7.6019874 -1.6714087 9.03955 1.2092649 0.73228925 1.4594676 1.0617837 3.0993829 -7.001184 3.238967 0.21003734 -5.665074 0.7925125 -0.25630254 -0.42657804 -3.3511417 7.887007 2.9718773 2.885352 -2.8828306 -1.174186 1.5411522 7.5194693 1.6597469 -1.6752007 -0.4384839 -0.43960574 8.792512 -6.574615 2.658002 3.2174573 6.157759 -1.5694687 -1.1009063 -0.27910137 -0.41852686 0.1293798 0.023994923 0.7493023 2.103248 -0.33776402 -6.588384 -0.87380445 -2.1079228 4.6104164 0.0077221543 -0.23873657 2.4779093 5.040182 -4.4806633 1.8561969 -7.746015 -3.8251827 0.38695756 -0.69369006 -2.9525535 5.0185523 5.767123 8.221111 9.520429 0.50001186 -0.20352617 -0.74953926 6.4031215 -14.4963255 8.379802 9.190976 -4.2255363 7.71055 9.193158 -3.703928 -5.043013 2.3659399 8.429006 -1.3272451 3.2698398 0.9249008 10.143167 5.0182276 -3.4807203 0.71881294 1.8464352 4.69064 9.288316 -11.178066 -5.029866 7.1043086 -6.974052 -0.22230932 1.3206117 -3.4029582 -9.907378 2.3127253 -1.9059441 0.53314644 3.8569474 6.4627748 11.516508 -3.2247498 -10.330059 4.3769526 -2.518572 -4.150403 6.6220775 -1.2208778 6.3429427 8.354339 -5.71247 3.9558535 1.8140875 7.1934133 1.0983524 3.0054781 -0.28603035 1.2090182 8.461502 3.5157242 -5.5680904 -2.8915417 1.9998866 2.1235015 -6.1150475 -1.0437721 5.7641287 1.558535 -5.0796165 -0.3491889 2.3408656 5.1449428 3.2267365 8.893794 0.5299459 -0.5451658 1.2851288 4.05744 5.8778725 3.7511153 5.105033 2.9085608 -0.985875 -1.5264211 2.4175498 2.5791404 1.3721449 -3.2248256 1.5137575 -4.406211 2.1416447 -0.36204827 -2.2956498 3.7199247 4.9081674 -7.9249096 4.209835 -3.049427 -2.3198986 -4.585021 5.185595 -4.7144356 -1.7308923 4.4126215 -5.43799 4.4777517 -12.154152 1.0787723 -5.614983 -0.59733814 -2.700426 3.2895079 4.608313 3.0422764 0.266167 -3.7341647 0.3064051 -0.41772082 8.067774 -2.0290484 -5.8138366 -5.9281373 -3.8908784 -3.5188773 -1.2668457 -0.5059035 -0.1671544 2.227257 0.0075715184 -0.54540145 -5.4665523 4.8298564 7.121802 1.658768 -1.8992745 3.0107362 3.923633 -2.4492116 8.708389 -4.6269646 -6.720125 -4.4088836 0.7930288 -4.704053 -4.0372934 -2.0579877 -0.9479439 0.93479395 5.2925735 -4.629189 6.206084 -0.81003016 -4.2573843 -1.8075943 0.34731495 2.8553138 0.73230195 8.029844 -0.9652941 0.96816874 4.8279943 -4.417259 -7.023052 3.2015061 -1.6640877 0.82300913 6.693034 2.4040053 -0.5952215 -2.0393608 6.6193814 6.6582184 3.4689138 -0.13370356 6.328506 -0.5565785 2.6736317 -4.089132 4.7690578 -0.18126398 2.465665 3.6596537	15-deoxy-Delta(12,14)-prostaglandin D2 is a prostaglandin D derivative that is prostaglandin D2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It derives from a prostaglandin D2.
443919	-5.171229 12.350356 4.416783 -2.9791012 2.5652282 -32.760086 -4.740975 0.42706206 12.21043 4.3919764 5.3094864 -14.364677 -11.220337 21.99918 14.13941 -1.4937611 10.925208 -9.143153 -41.188248 18.036177 -10.026444 -23.04028 -9.53894 -13.261931 -9.535896 4.118881 -0.05095202 13.723432 0.48393053 -8.304255 2.2544498 -1.2022207 8.569385 12.313964 20.06333 3.2903874 -4.5782084 12.876487 3.1300654 -2.4938636 -16.124365 5.151133 -2.7331724 -5.4513435 0.24305989 -2.3093548 7.0342555 2.2224486 1.6063838 30.74117 13.781791 -2.4617991 13.347262 2.826045 16.276802 3.4525006 -10.958762 6.5664544 -6.577472 -1.4043279 -0.28837085 -10.679195 -2.73108 7.1116586 -6.230551 -1.6272862 3.868788 5.887179 -4.3273497 -6.864115 4.6573915 5.641438 -10.589228 7.654279 -1.6678114 -10.249455 -25.516825 24.37946 6.4846087 9.443397 -7.9274073 -13.124875 -4.9310493 2.351046 6.077016 -3.2915332 10.286284 -1.0091884 17.478264 -9.454884 -2.4527287 -10.355557 -1.2857169 1.4440312 1.8006811 -4.755595 11.145623 5.047074 -5.2471433 -3.3216343 10.6385355 -8.583907 -22.576954 -3.1618674 17.991177 7.0967584 -0.6189439 -2.0684762 5.603263 2.4429245 -12.855724 4.8501 2.7514904 -4.3545337 26.358507 -16.415665 -2.5460212 5.085067 15.284353 14.856231 15.680095 2.949088 -18.875536 -6.93705 14.266892 -30.291862 21.118437 16.099741 -20.19808 9.532942 0.74914217 5.563756 -20.73716 15.598482 35.938137 12.120879 5.0253797 -10.168141 19.239002 22.50541 -12.6257 -1.3068472 2.6562328 8.001508 36.513958 -14.073822 -10.6373 17.348988 -20.490053 4.5273 21.723118 0.2960811 -24.55487 6.457686 -5.339735 11.737826 25.807022 10.087059 20.6925 -14.881848 -21.594275 2.5877173 -9.743788 -3.892493 15.868407 -4.733738 42.513863 12.029195 -10.71594 -4.8184185 9.489036 14.707761 15.992071 -5.897041 0.3698231 1.2613366 17.655165 12.668431 -8.144578 2.1763277 -8.701065 0.30849934 -20.849236 -3.7951636 6.0771213 -6.4246454 -1.5696192 -7.5773983 1.1171738 -0.28641918 13.402203 3.937301 3.4004707 8.154353 -5.9643607 7.088074 5.177523 -0.8932984 0.5322094 -1.0893593 4.658534 -10.231819 9.283144 15.817473 6.03183 -1.6208221 -7.096357 -0.47829416 4.8452277 11.367506 1.1522858 4.000555 -9.51868 -3.9957023 -1.8559679 10.911604 -2.77584 5.7259707 4.6773996 -12.373824 -0.23660843 -11.889172 -5.8525634 7.363485 -9.148957 -12.771396 -3.7876377 -1.4232329 8.021677 -1.2332758 4.3177495 12.168488 7.23989 0.38476145 -8.424988 -0.628895 10.614555 1.9091278 -15.016367 -8.924408 -4.3081985 -9.872005 -6.4915767 -0.7127037 12.497139 1.4899222 4.243686 -9.546833 -5.0704274 -0.91282916 3.4919026 10.64727 -3.8191562 8.959975 4.5783362 10.890028 2.8962767 -22.329538 -6.948858 -1.8601373 -11.003446 -9.642785 -1.7462779 4.6768947 -6.322649 -4.820618 6.963861 4.7408924 9.291235 4.51819 3.840146 -2.4364364 -0.6077435 11.958969 27.199547 14.774683 3.022703 -1.8517524 10.446168 6.740594 -5.7806892 -12.916884 -2.7942903 6.638066 15.836902 -13.915071 -2.0899444 -7.5768647 20.791828 5.6389937 3.3275135 -5.0465746 27.280382 -4.2984734 7.6833143 -19.219631 0.4669009 -8.218128 10.740626 7.952243	Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 5-hydroxy position. It is an anthocyanin cation, a rutinoside, a beta-D-glucoside and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.
15868	2.377981 3.2245924 0.86337394 -3.5097716 2.0808866 -4.2684407 -1.4146804 5.01095 -2.371184 2.6759143 2.4249113 -8.075825 -0.66984963 -1.7348014 -1.3039203 -4.637041 -0.6298408 2.9251943 -9.159767 0.108403355 -3.8845346 -4.7153664 -1.9028662 -9.85268 -2.6120296 6.9583135 0.45558113 6.980216 -4.158567 -5.779685 0.64446074 -3.3250766 0.28701642 5.7755146 5.8102694 3.2942731 -5.20304 11.287043 -1.0848756 5.12959 -3.5790098 -4.118645 0.8780973 -1.076996 -8.351153 0.15397346 -2.0402787 2.9062746 0.095747456 6.6091666 4.5556016 2.341239 4.8553505 5.271082 4.2864957 -4.2733817 1.0045037 -1.0510807 0.2155762 -2.291429 0.2054736 -8.783224 1.0226728 9.517711 3.6721306 -0.9196194 0.16110212 0.25940663 3.0333555 -2.8508666 0.15088093 -0.506006 -4.3602576 4.135877 -0.2328288 -1.3355521 -2.112397 5.372059 0.32473755 0.93139446 -4.924085 -2.8982685 -0.41871586 5.610057 2.0716693 -0.4171083 3.3709452 2.290957 8.39949 -5.4455385 1.6812483 6.017465 4.4194846 -0.83337915 0.4947582 -1.2394441 2.0762312 -0.30052555 3.5425663 4.325108 3.8032174 2.3528328 -5.8968353 -0.27203608 -5.2272487 5.0360003 1.3466462 0.70606357 2.846821 7.5957584 -3.2423956 5.1867404 -5.5391994 -2.216277 2.2156622 -1.7153724 -0.0705297 2.7895575 5.0278883 8.372259 8.506148 3.3619213 -6.650988 -1.2348598 3.0447824 -12.277312 7.0496855 7.8292947 -0.06977186 5.235729 8.639877 -4.9627185 -4.625408 4.964006 7.737472 -1.0388407 4.6745286 3.356876 11.594334 1.6681689 -5.620977 0.53910553 0.17285751 5.111806 9.925325 -11.029083 -5.238715 9.529182 -6.7587123 2.0899622 2.7941759 0.11763625 -6.7295365 1.9710109 -4.0870514 3.5890846 6.7172885 9.0948305 12.726858 -1.4210943 -10.303853 1.2606921 -5.3938613 -5.908395 5.8321524 -0.22548722 7.955739 7.838441 -4.4099445 5.307629 3.312665 6.7216983 0.57487905 0.56438106 -3.062517 -0.08997913 10.737124 5.6957564 -8.022571 -9.14138 0.305394 1.3193829 -4.8330784 0.8778652 6.1780434 3.409069 -1.5619686 -0.8844294 4.3931665 6.516954 2.5779333 9.487038 -2.297094 0.65798116 -0.8391027 2.3885467 0.46084172 5.390461 4.5423903 1.3702072 -6.018326 -1.2629726 2.47916 4.923113 0.9645105 -6.3365417 0.2596909 0.048863284 -0.495932 1.3881698 -2.462742 -0.76010704 3.0961928 -8.242681 1.0912168 -0.3825721 -5.8155613 -2.6693192 6.4667344 -3.6546092 -2.544055 3.7505236 -4.5384197 5.470355 -13.558628 0.36294657 -5.35445 0.536813 -4.2722263 5.7759576 -0.13803592 1.0405952 -3.648457 -3.555857 -0.283332 1.1954327 10.301627 0.36447683 -4.5820465 -0.8774792 -1.107098 -2.7716057 1.0910685 -0.63363695 2.8767698 1.6926582 3.3109822 -2.5762537 -3.320096 4.2776036 5.589617 0.034453213 -3.023128 2.4505618 1.6998436 -0.033512056 5.3550014 -7.331273 -7.094906 -4.940609 0.32598132 -5.886009 -0.51917726 -2.4496598 3.392905 -0.4466677 1.361345 -5.533667 6.6344137 -2.4017453 -4.4425144 -2.0067375 2.739477 1.7002114 2.2527614 8.712018 -2.9507418 -4.2542796 4.746919 -2.811335 -3.998807 -1.417572 -0.828097 -2.2876651 6.753525 0.5671278 -0.03237173 -1.5597386 7.549503 4.011612 7.2630568 0.7667495 6.923698 0.14258943 3.2184885 -7.2352557 4.3645897 -0.8521541 3.871249 5.9287324	9,10-epoxyoctadecanoic acid is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.
943	1.749487 2.9175792 0.9556564 -1.0562059 -0.012840986 -2.5404031 -1.8563454 1.2234242 0.47385466 1.5375192 3.3271806 -1.1932319 -0.15965992 -0.24403647 0.1517164 -0.68240136 -1.7091715 -0.17260301 -1.0873221 0.93998015 -2.074993 -2.021855 -1.1162735 -0.9070753 -2.085715 -0.37043387 -0.30498552 0.14270939 -0.8395405 -1.0115044 -1.433539 -1.3502951 0.20287007 0.1126547 0.58801323 1.4738343 -0.63261867 1.9199966 0.017829666 1.3778713 -1.5140563 -1.9514898 -0.18748972 0.9402449 0.2498738 1.6511703 1.7195623 -0.92984295 -2.2529442 -0.8553405 2.6668444 -1.0829935 1.0187426 1.572943 1.1136129 -0.8635745 1.0066261 0.06965886 -1.8134774 0.6425057 1.4547579 -0.072758704 0.0083091 -1.1219636 0.9959496 0.9784118 1.7766032 1.117095 0.06899239 -0.52081174 0.4283471 -1.87148 0.55271125 0.46394512 -0.6882882 -1.9503901 0.10356147 0.16501993 2.8670835 -1.1190307 -0.8734169 -2.7895067 -1.5725353 -0.26784882 0.8365566 -1.7800081 -0.5850243 1.4087156 0.21523246 1.6514603 0.011537053 0.7266675 -0.27190533 0.28225368 -1.4418335 0.62565374 2.0353673 -1.7104722 -0.28183478 0.32273623 0.021322072 1.0380318 -0.40790316 -0.5735441 -1.776879 -0.42761552 0.23163237 -1.2811229 2.1405225 -0.50013787 -2.7451541 -0.2255009 0.5240647 0.74018425 0.76155835 0.14727259 -2.9337287 -1.138177 0.33298987 0.6771224 2.2740164 -0.49708787 -1.9154093 -2.8035576 1.3994594 -0.34291023 1.292445 1.2656661 -0.26044303 0.0035367608 -1.757016 -2.2880034 -0.9602178 1.051152 -0.9315281 0.9918068 1.9434242 -2.8005335 1.8058681 -0.1092027 1.9146234 -0.2514641 -0.473981 1.1888673 2.1446073 0.098737955 0.361833 3.6715765 0.6977837 -0.26710945 0.3519733 -0.45217288 -0.11366142 -2.0621421 1.1002473 0.68953 1.0170879 0.13658895 -0.42088518 1.5740023 -1.3724583 0.5384082 -1.6946371 0.5122287 0.45596227 -1.4423871 1.4742442 1.4709188 -2.4318357 -1.3565952 1.8860291 1.1805055 0.76416266 -1.9411423 1.8121156 -0.055356756 3.6293576 1.9541554 -0.12862602 0.34601223 -0.30880767 0.14487612 -1.7020948 -0.88516146 -1.0144196 0.8042714 -1.5028148 1.1876203 0.83772904 0.02459123 1.0725868 2.4694018 -0.79976445 -0.3097812 -3.8325274 -0.00697995 0.89480275 -0.45210254 -0.63143563 -0.13821153 -2.6545732 -1.0455871 1.7331656 1.8494799 0.18819617 -0.73713475 1.0431517 -0.37671292 0.9063047 1.8994579 -1.5133089 0.8188577 -0.6039229 1.3182596 0.2682815 -1.8342408 0.1406152 -0.6212389 -0.67333233 0.115263075 0.34579405 -0.27118495 -0.8014186 -0.36854237 -0.118030384 -1.5960128 3.791465 -2.309245 0.67639166 -1.8965654 -0.28666863 1.7416763 0.7732061 1.3403192 1.2223396 0.17653358 -1.4107932 0.9029901 0.96735317 0.6205279 1.7665501 -1.612377 -1.4552673 0.49070916 1.137651 -0.08831317 2.349132 0.86089915 -1.3301604 1.3330963 -0.30644733 1.9605376 2.1282706 -1.2159113 -2.2366004 -1.5859667 1.2538772 -2.271554 0.7592279 -2.20151 1.8077989 -0.34997767 1.0662478 0.36850438 -0.47152966 -0.84134954 -0.1742831 1.1543617 1.788186 1.2557874 1.0576497 0.93478405 2.520978 2.4005432 2.878021 -0.7182635 2.8268619 -1.0092531 0.50008744 -0.12818447 -1.4290227 -0.7508784 -1.5868233 0.099188656 1.9545588 -0.9765328 0.108159035 -0.39944026 0.055368003 0.47376615 3.5524848 1.0626056 0.45346874 -1.8293844 2.4434528 0.03739649 -0.49968576 -0.015941598 1.3429819 -0.04012385	Nitrate is a nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3. It is a nitrogen oxoanion, a member of reactive nitrogen species and a monovalent inorganic anion. It is a conjugate base of a nitric acid.
91854761	-10.741671 27.75604 13.534074 -4.767892 -2.2446861 -72.25755 7.7409244 -2.8699691 41.297062 15.924644 0.78382593 -17.537966 -35.41683 23.699657 18.173105 -7.3810678 21.361261 -30.912493 -87.09084 42.561546 -22.753395 -58.242123 -41.15597 -18.26798 -31.243828 9.547515 10.833805 24.652342 5.692216 -23.694569 10.593426 -10.78035 7.9781804 33.48684 61.648067 1.4752576 -19.58564 38.409893 4.908525 0.6823721 -40.40657 16.586258 -4.5309772 1.5847164 -11.824812 -1.2380027 -4.5807433 26.682749 -6.745139 75.552956 28.327589 -11.432491 36.820774 6.8678126 54.0999 3.4864063 -12.791885 39.811195 -14.179265 -8.21045 18.18638 -27.887411 5.049645 25.63341 -23.934677 -1.5913771 19.757397 14.952275 -1.5159959 -26.793608 1.5956717 16.79748 -41.021637 14.845226 -0.284927 -23.273806 -61.469517 40.714455 -0.18145657 11.8972225 -37.55982 -26.529663 -18.609324 12.472617 22.472042 -11.868311 31.55516 9.858548 31.253075 -10.6438 -4.4425044 -1.7394669 -2.5015905 14.0757065 -7.5705967 -12.136574 30.069777 9.609943 -1.3400724 -14.942101 37.280537 -5.6818266 -50.148655 -4.620574 33.679703 14.008538 -8.549263 5.2910504 3.9714642 20.797913 -27.403994 20.68741 11.871925 -6.731488 54.27487 -35.044422 -16.120443 21.074644 38.090218 29.072836 31.198969 14.222205 -41.26094 -13.449911 26.532305 -69.91038 58.9329 32.203083 -45.604767 29.25902 -0.24922635 17.34024 -50.564995 61.40928 78.30308 14.046293 16.0031 -12.418985 60.793438 49.80711 -30.304132 -2.3693976 11.821666 17.365578 78.20427 -31.453466 -28.084799 59.134647 -44.53998 7.0103836 27.232069 17.838531 -37.187836 15.316913 3.0255995 19.620544 68.11301 37.66709 71.18093 -17.402174 -66.681114 1.976037 -32.40817 -1.4647399 19.000029 -9.886936 101.22319 27.41647 -42.463165 0.17827696 28.860277 41.53535 30.30956 -8.545379 -13.776949 2.3172038 51.281517 49.834553 -13.393926 -9.194584 -38.882984 6.042752 -37.75282 4.321959 4.6205826 -11.694914 8.249662 -25.848686 15.79724 -1.9903846 25.4724 21.093943 11.0934 22.076458 5.644429 25.861095 10.804823 4.1133904 9.521171 7.910736 3.2864616 -2.5716226 21.080767 49.728596 20.57511 -3.5985377 -5.931608 1.1508003 -0.52554417 28.69059 10.300529 -10.150294 -27.416468 -13.686752 -16.397644 30.326057 -8.56896 -0.5392874 18.534128 -19.880247 -6.9662037 -1.6299156 -3.2804325 36.45496 -19.958765 -33.761127 -34.958157 15.683978 13.708389 20.902937 1.4092085 10.78557 8.773575 3.8056324 -5.801026 3.191555 37.37082 -2.0776348 -53.151047 -26.36046 -9.584803 -2.96019 -2.6465163 -9.291594 31.542982 7.0275 4.580294 -24.624094 -11.294266 -8.2239275 16.063784 12.280643 -23.262201 23.038715 22.115364 28.469658 2.2938821 -51.37564 -21.485199 15.321579 -26.447727 -23.625135 8.642198 -4.623165 7.5481424 -13.925832 25.737219 20.159712 38.887897 -10.580286 5.4738145 1.5540663 1.4140048 4.215952 56.073956 49.855255 -8.153095 -24.391047 24.334332 23.373692 -0.7906598 -8.072279 9.538307 3.5708911 36.067024 -31.977932 -23.01382 -12.899011 44.80727 10.974659 20.550991 -25.869211 65.57596 -9.344353 12.692817 -58.23534 -10.883921 -15.480416 31.184467 15.543086	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino nonasaccharide comprising a linear heptasaccharide chain consisting of N-acetylalpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and beta-D-glucose residues, linked sequentially (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with alpha-L-fucosyl residues linked (1->3) to each of the N-acetyl-D-glucosamine residues. It is a member of N-acetylneuraminic acids and an amino nonasaccharide.
70678937	2.8965065 3.1407614 -0.51956075 -2.564286 -3.2764106 -3.2690425 -2.7555943 -0.510915 2.626187 3.7979968 3.122357 -2.3222172 -1.9844615 6.647847 2.1718662 -0.6760452 7.5151377 -1.4641217 -6.7012978 3.827168 -2.5024204 -9.8977585 -5.2374096 -0.48259592 -4.554604 1.4070575 0.12799722 7.466667 0.32620272 -5.297135 0.91179526 -1.2576156 -1.0397607 4.0521197 7.8575644 -0.38538235 -0.85207576 4.1298184 -2.5118203 1.2132626 -4.9344144 2.5486917 8.043 -2.1683447 -0.55923283 -1.982113 0.687219 -1.0663196 -2.096231 3.1407669 6.638467 -3.94347 4.0764666 0.8241758 3.2899442 5.520446 -1.6662155 3.6343727 -1.8751833 0.4872631 4.685681 -4.3177977 -2.660608 8.06526 -2.8975198 -0.74571437 2.1847658 4.1179647 0.6715255 -2.8571427 -2.992064 1.9389154 -6.52079 -1.8876842 0.84166974 -3.3097138 -2.8284116 5.9518642 2.3849502 4.6264815 -3.2451978 -1.4092999 0.23223211 4.42953 1.6549487 -3.930331 2.3893857 -2.763456 6.388313 -1.9151232 1.6321249 0.3752616 -2.4221194 1.6512022 -2.5427105 2.856031 1.0770857 2.9074192 -3.9442773 -2.545318 3.4539697 -6.652648 -5.2458982 0.17387947 5.3188415 2.5114684 -2.8153162 -6.387906 -2.8800206 4.413898 -3.8581612 3.0570278 1.4276905 -0.6659719 6.3849874 -3.8515692 1.0721776 -1.5427377 5.0280886 4.6455026 2.7623928 0.18248856 -2.8570707 -1.4447669 5.356137 -8.35716 7.3136396 2.053211 -2.1584926 4.3528852 1.8307208 2.232986 -6.7987766 3.2330155 8.152859 3.8092322 2.6097913 0.26707247 7.0309963 5.852823 -2.4489622 -0.414603 -0.9386412 1.1322343 2.8000174 -3.7454271 -3.6586337 4.220578 -3.4170806 -0.77829605 -1.7160549 -0.011378951 -5.659645 1.5263402 2.8131266 -1.4770685 4.6920424 2.048279 4.1169715 -3.239439 -4.4137187 1.9118899 -2.1248717 -1.1046277 -4.2685075 -1.7351917 8.324657 1.8459593 -6.071606 -1.9091773 1.6321464 4.475332 1.2773719 1.0221244 -2.1839242 -2.4187772 -0.80370545 4.7621884 -0.17515036 0.7199741 -1.5020672 2.2105746 -5.478184 -0.8142678 1.366798 -2.8645375 -5.5456324 2.3604164 1.8439114 1.780806 5.6825128 3.0913124 1.3903042 -1.7886989 1.8528339 -0.55638087 4.2589216 -1.0099541 1.3163704 1.9519073 0.89835733 -0.2760145 2.3490243 6.824973 1.4993863 1.4459145 4.319516 -0.07306589 2.691044 4.906906 0.509121 -0.14703715 -2.7693312 -4.1457567 1.4056054 1.3899434 -1.8006189 -1.5338204 0.77652806 0.46000248 3.0931993 -3.932169 -2.219415 1.0881879 -1.1945972 -5.9269505 -1.7763234 0.68989426 0.3956923 1.9629714 0.4269641 1.6263473 2.046211 -1.8221558 1.0459596 0.85741496 2.2216775 -0.6136284 -2.4152076 -4.720847 -2.514212 -0.525117 -4.248988 1.3158509 -1.6424081 -2.5657084 -0.18233728 3.449113 -2.5615602 -4.8935647 2.1395411 1.2930509 -2.7562022 2.4385395 1.2029576 5.395879 3.299978 -3.561392 1.7083232 0.39285868 -5.2045145 0.018959343 -3.1999252 -1.3860607 -2.975546 -2.6918733 0.63489616 0.30175793 3.5688486 -1.6192223 0.65358543 -1.0142711 -0.66245925 6.27258 3.7845337 -0.9048383 0.05245471 1.7713134 -1.7502403 -1.8282868 -6.3722153 -2.2062116 -0.36113697 1.2595973 0.7452679 -4.6511183 -5.920492 -0.5792943 4.750652 2.3054097 3.355228 -2.1271312 9.898264 2.0999663 -2.4698792 -9.498673 1.8656869 -3.0197084 1.9206151 5.238061	Pentalenate is a hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenic acid.
72193760	7.831415 23.241516 5.273527 -12.861062 10.254601 -28.650684 -4.137539 21.094772 0.2259405 15.509655 18.415121 -22.96847 -1.1096355 4.831559 3.609469 -11.265176 4.194258 4.879932 -40.887444 13.152647 -25.191868 -21.13587 -17.87648 -29.556454 -17.992867 15.0892935 4.6484556 24.91388 -12.7784195 -17.803179 1.7360116 -4.5391984 2.4183767 21.009018 24.712608 13.431638 -2.2027411 33.12437 -2.991827 10.325191 -15.249607 -8.508611 -5.926874 -9.034663 -28.93659 -0.9498031 3.805065 3.8417723 -2.2565022 17.386824 26.18949 3.9667878 17.223322 15.880411 22.652594 -13.19168 5.0543957 -1.6483722 -6.7790747 -16.221107 2.39323 -23.92117 13.27856 29.110678 2.3878121 -0.8215866 4.18561 0.15352446 7.4656854 2.3311896 -0.27462387 4.7690916 -24.443989 16.625437 -2.6634564 3.8251379 -17.161327 15.04212 6.518465 7.5133867 -16.18267 -11.005367 0.26613176 15.816258 4.4141703 -3.9688554 16.903322 9.422672 28.390863 -15.650164 -1.6540605 5.279414 12.738014 1.9584844 -4.53961 -1.7918457 14.753874 -3.240545 11.531953 11.807991 16.012844 14.572918 -16.746943 -2.8434947 -9.432617 3.3065035 3.0046048 3.5969968 10.853272 31.028952 -22.368542 2.665658 -19.533684 -3.892682 15.415825 -4.7737155 -4.062748 6.2050505 19.233522 22.877825 28.266428 3.8698735 -33.590515 -1.17332 13.944046 -34.494556 34.394978 25.244759 -3.1020408 25.447872 24.9156 -6.6114326 -21.175604 23.22448 32.814636 -3.6006966 12.554077 3.8442562 39.667248 13.743738 -9.584421 -4.3004274 4.861715 21.359238 38.236782 -36.998047 -12.105996 36.614544 -31.552801 5.8845468 20.065283 -0.18460777 -29.402433 7.620615 -14.105698 10.286925 26.180302 31.344471 37.744465 -11.577697 -22.560385 2.9441848 -28.163301 -17.226536 16.269985 -8.884108 36.017216 20.661217 -18.990501 5.307508 10.383323 20.744434 10.833492 -6.0611672 -1.3059347 -6.869076 37.83179 14.083722 -16.020824 -18.590406 2.654587 -1.3804657 -11.394741 -0.6197279 22.97049 6.9685698 -4.042457 -3.8239198 9.545812 8.3472805 17.812252 24.365463 -0.92925924 -5.114706 -5.7467637 9.575134 2.5937326 3.813905 3.0637481 -0.47120398 -15.142428 -11.700624 15.729231 18.833214 5.4164863 -6.070823 3.067406 -3.5841298 11.7998705 13.628219 0.7367727 3.5479853 6.1790895 -5.895033 0.40439647 10.859794 -13.960323 7.1148005 21.185183 -6.3691587 -7.4991217 -2.8909535 -12.118251 12.783927 -35.555157 -8.019766 -11.495209 2.269429 -5.5578575 7.0215936 -1.0176284 14.466359 -13.008871 -9.607775 0.091781974 2.020701 29.15026 -2.6298604 -7.779451 -3.3337178 4.7619023 -3.8414133 2.6057005 -7.983465 16.589788 2.3966544 3.7729478 -12.421557 -8.294326 6.1941996 20.155071 6.884252 3.7885456 3.941903 -2.0787852 5.070728 10.288117 -28.6337 -12.884655 -6.383592 -2.1630547 -15.209599 -4.386021 -7.3396373 12.475529 -4.070145 9.209581 -5.491801 16.866287 -9.513225 -5.5464807 1.2126397 12.752067 -0.31097722 22.513884 17.179985 -8.664549 -18.480825 7.970526 -2.9541445 -4.1096516 -8.292269 -10.846986 -2.003515 21.179255 -5.896718 1.6575164 -6.2525997 15.118163 -0.10098741 21.681984 -1.8241146 20.672901 -6.0875964 5.645334 -26.17263 4.1805034 7.4929357 11.183657 13.071607	(R)-3-hydroxyhexacosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexacosanoic acid [(R)-3-hydroxycerotic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-3-hydroxyhexacosanoyl-CoA(4-).
28125559	-3.2401204 6.6184454 -1.2120227 -3.387903 2.2235496 -7.1282043 -9.885915 0.44167706 -2.8501532 1.2118914 8.977043 -5.8880286 -0.40765503 8.976704 0.027363107 0.82790816 2.0689201 -2.5289638 -12.94302 6.8570857 -12.581302 -1.8286318 1.4993169 -8.492493 -4.8677506 -0.70123094 0.19923817 8.215568 0.26251125 -2.8946304 -1.896004 -0.3229198 5.221295 6.6943393 -0.7651252 4.35905 7.6275716 2.3597143 -0.9235342 -0.03061086 -5.216022 0.4872678 -1.0154148 -5.7516146 -4.525773 -5.950231 8.178025 -5.6872883 0.58066344 2.3496513 8.499676 4.1439457 6.5227003 1.2053684 0.8495267 2.1387806 -0.8121291 -5.4083753 -6.90637 -2.4839468 0.30224964 0.38378292 0.2996089 2.2369833 -0.5358606 2.4280937 3.31173 -0.25091255 2.780376 3.041638 -1.4132189 6.5969315 -2.0125203 0.7552512 -6.3262477 -1.2895651 -3.9813828 4.9474325 8.544188 4.508144 5.631987 -3.5715814 -0.14734358 -2.1342764 1.0704063 -3.8470566 0.913626 2.186598 10.600908 0.45072663 -7.2415752 -10.9558325 0.8743503 1.9359092 0.42337894 2.6422622 4.0681977 0.22107626 -6.24213 2.8340566 2.7373872 -2.2529888 -2.6562681 -2.650283 -1.2312195 3.0128345 0.39948857 -1.2242756 0.5691011 4.98114 -4.501068 -5.8834434 -3.258579 -3.025465 2.0654495 -4.027168 -0.33309865 2.4763467 1.4144096 2.572511 6.120717 -6.437154 -7.8611145 -3.5226054 5.1059275 -7.321017 10.486426 8.117782 0.51096004 2.1096263 6.061663 -3.0772069 -11.468319 6.454606 7.815842 6.9734197 -1.6658316 -6.063146 3.5025034 2.9341722 -1.5386606 1.4464175 2.312658 6.734618 11.604294 -13.353873 -2.6983178 4.874522 -7.1805844 2.4543796 5.7115607 -5.593137 -8.974852 3.4833238 -0.22771862 -1.4185786 6.2202992 2.9277148 1.1783828 -5.703002 0.0019062348 -0.57430094 -4.62386 -3.0275364 0.9757017 -6.3916445 13.088831 2.6938887 -4.7606816 -3.45024 -1.8727187 -0.5381829 9.608075 -2.1887255 7.186152 -8.662585 7.067003 -1.551498 -4.469803 0.19238794 9.079451 2.0358005 -3.6995206 -2.8875136 8.084213 0.008179218 -9.172575 3.9851415 1.0142173 2.252737 13.447438 1.6267686 0.18750955 -6.39966 -4.000233 -3.8870926 2.2413583 -2.28876 -2.852999 0.8563542 2.0994077 -4.837206 3.3884945 3.37582 -0.7179555 3.151004 -3.3748698 -2.0841095 7.224331 3.8105483 -4.8221803 5.1020617 1.698004 5.809534 6.8821607 4.8953204 -5.195425 5.6750746 -3.8595765 -1.283878 6.1200967 -11.265675 -9.594008 -5.2637253 -7.7204704 -1.6394441 5.8619514 -3.3177085 2.5395122 -2.110095 3.7021725 14.951923 1.9163545 -4.179715 -0.843476 2.3264332 -0.8622001 2.6464021 0.9619088 1.8628819 1.4969459 -2.7993064 -1.071144 3.6666605 0.8280091 -1.1892664 6.2346935 2.8123305 -7.3496194 0.816876 1.1871797 8.653653 8.798265 -1.7226255 -10.413038 0.7626838 3.317472 -7.2604046 2.5876706 -3.752544 -2.1794915 0.7346851 -3.5170472 2.7030163 -6.516141 -2.4617538 -1.5977688 1.0258923 1.7632492 2.5791874 4.7888684 -3.2736568 4.30945 8.237539 17.40666 -6.3050356 4.584931 3.4771867 -1.33278 -1.4962211 -9.932631 -6.5261745 -10.4116335 7.1965723 5.635467 -1.2148609 1.3523846 -6.385693 1.8102186 -0.31924224 6.3653994 5.0319653 7.870584 -6.6462193 3.6293359 -6.669632 -1.4456905 6.8844266 1.9006451 4.011602	(S)-haloxyfop(1-) is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of (S)-haloxyfop. It is a conjugate base of a (S)-haloxyfop. It is an enantiomer of a haloxyfop-P(1-).
14299174	-0.2902593 4.468643 -3.9759345 -5.4198966 1.7892413 -9.238061 -4.1265364 3.7246788 -5.7290297 4.373008 3.3434815 -10.730486 0.17147444 -5.3229847 -3.162153 -4.863619 -0.1058338 -2.2434072 -10.617419 3.3683648 -4.912916 -3.4790163 -2.584345 -6.1266026 -1.5900816 2.3464985 1.5669732 3.6678169 -4.990794 -7.1995144 -0.36297935 -1.5937634 0.48520792 6.2861648 2.980967 1.4689867 -5.6084185 4.1523185 2.413531 7.7858453 -4.4735866 0.561411 -3.258444 -0.05252932 -10.11615 -0.9560432 -2.3351817 1.591415 -4.3184385 4.9986143 2.9684792 2.2210288 0.04429631 3.1764536 3.5333977 -0.40413326 0.9862674 -0.64529127 -1.831286 -4.007406 1.245243 -4.1956925 5.9371433 3.6744606 -4.9650273 5.053775 5.0623255 4.067247 -1.6736531 2.5196466 3.587232 4.3856397 -8.563971 0.23212092 -3.761383 -1.5120653 -2.6577508 -0.5449197 1.470182 8.537684 -7.3127275 -5.310552 -6.6326904 7.26118 4.433181 -3.5842898 0.16626886 4.5134315 4.9498386 0.57518566 -1.8755453 2.0209644 -3.016554 4.1610575 -2.271872 0.014188148 -0.107455105 -3.8389115 -2.2986434 2.8672595 4.114311 2.7770398 -4.267028 -3.0497186 0.65872204 -3.221131 0.9451902 0.4099147 -1.24924 4.2006273 -4.721301 -0.50812393 -5.6555386 1.9632443 3.460954 -2.9837053 4.407357 2.8734663 1.9944391 5.2653656 2.0377405 -1.4113411 -4.902721 -0.4784149 0.6931841 -4.5707326 8.1731415 9.5016165 0.7989579 1.3192215 9.748259 -0.5342344 -2.9410443 6.547571 3.8020377 -4.0336027 -2.602614 0.87052125 11.082995 -0.5922603 -1.2650349 -3.344397 2.3686652 4.2137365 9.203307 -7.340214 -3.5952725 7.395463 -7.2358937 0.2871206 3.3501556 0.24117143 -1.9346185 0.7963025 -0.39959663 1.5549643 7.3820343 5.260032 6.6324134 -2.167551 -7.935732 -0.6749049 -1.6864797 -5.167288 3.3057745 -5.8854895 10.681631 3.6774054 -2.9799926 -0.6394015 -3.458881 4.2913785 2.816796 1.0767716 0.7400126 -3.252501 10.24106 6.388462 -8.200732 -11.816491 4.633623 -2.667867 -5.508834 -0.6794112 5.897001 3.842792 -2.9622798 -1.7640465 6.1450214 5.2863917 10.01649 7.1259155 2.1175654 -2.8568802 -6.0737224 3.1989014 3.4027064 3.0496588 3.2004917 -1.9795334 -6.863936 -5.3849454 0.8409786 3.7742162 -0.10901994 -2.744501 4.292481 3.593011 4.9501243 4.16467 0.13327396 2.323238 1.4918547 -2.4032276 3.317977 2.4776196 -5.0764394 -0.81544286 4.8565006 0.6571009 -0.27199996 1.0370581 -3.8428667 3.7386248 -10.517522 2.5012372 -4.4344883 -2.205749 -8.032668 5.2907453 -1.3324322 1.9934098 -7.7040544 -2.099869 1.5072625 5.219325 6.025619 -1.656541 0.54881024 -1.287149 3.3578446 1.1905968 -0.57515675 0.24175742 0.072730154 -4.2335534 1.0566828 -0.69188523 -1.1852187 3.6272905 7.164834 0.5630484 -3.485661 5.46869 -1.290602 4.877667 5.682091 -6.3866177 1.6008306 -1.5335228 1.7984183 -6.5978236 -0.5408739 -1.6783482 3.813403 0.9053188 2.9236255 5.401032 5.357936 -2.3845122 -6.2125473 0.923178 3.963865 3.294291 3.161819 0.018842354 -1.2410866 -0.08152303 -0.68343645 -1.1999118 -3.8103735 -3.515104 0.32264316 -1.25228 5.7359543 -1.9798746 2.3276887 0.51886034 1.2984022 -3.336861 8.132337 -3.3615382 2.956484 -2.048337 -0.25801247 -6.5538344 2.9102952 1.862156 4.13863 4.883317	Asn-Arg is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-arginine. It derives from a L-arginine and a L-asparagine.
2703	-4.0755625 2.3480017 -2.8989635 -0.34356722 1.7178687 -7.671578 -8.542754 1.0469512 -1.6796268 1.3821983 9.466916 -9.284528 -0.6098089 16.472912 8.460853 -1.7958132 5.4560437 1.259702 -12.963642 7.168023 -2.1739972 -4.405828 -1.1241199 -4.659649 0.5938521 -0.4254599 -4.500566 10.189024 -0.92054737 -3.0490355 2.3145463 -3.473639 7.034823 3.8603532 0.5539535 4.2758126 -0.00792627 4.1948485 1.1256137 -4.1388197 -2.0016239 4.9350195 -0.25988704 -6.129188 4.727892 -4.9115343 10.505905 -8.0307255 1.7801805 2.3280919 5.8518453 -4.3030114 6.1285176 5.7614655 -1.5701991 1.1625602 -8.01177 -4.55168 -6.2296767 -2.102117 -1.184826 -0.8529016 -5.371456 4.0726852 -1.8446319 -1.350954 0.034406923 0.5132336 -2.1889825 2.7584162 1.0385199 -1.4507527 0.16913481 0.2353247 -1.7801441 -2.2307107 -8.34635 12.417651 9.594948 8.655422 1.7194086 -4.9795585 0.022096753 -0.0118401125 -0.46296114 -0.23648039 -1.0594143 -6.041008 11.627533 -2.6009777 -3.881293 -6.880105 0.17789687 -1.2563694 1.2357266 2.7586892 0.98544544 1.0506845 -4.827835 -0.21930818 -1.514035 -8.79426 -7.3426294 -3.6920388 4.093685 3.6910472 2.3439243 -8.539274 4.4700227 1.8352853 -3.4998062 -1.6772265 -6.5609074 -1.904775 11.283519 -4.0382214 2.09406 0.33021057 3.3664374 7.806229 5.4937544 -1.390485 -4.387404 1.8175346 10.974245 -12.146936 7.108174 7.3895407 -3.5751538 3.4089077 3.687182 1.9557687 -10.172911 1.2376113 12.047487 7.226226 -1.5677067 -6.3318033 1.418061 8.980545 -4.369993 -0.2041566 -0.21832392 4.547819 9.033325 -6.4462233 -1.571521 -0.46841645 -7.7755847 1.0467013 8.818318 -3.7370498 -15.534119 2.791134 -2.4994092 2.2542837 5.6418834 -2.047451 1.8350246 -9.702445 -3.344455 0.100889735 -3.021295 -4.0199103 10.235796 -4.0309606 10.505821 6.3702207 -3.6613634 -4.678409 1.6096194 1.7014002 7.2333875 -1.6385361 2.8964562 -1.758705 4.123244 1.5864121 -5.8526115 1.7297661 5.900413 -0.6023166 -7.874707 -5.2920113 4.874271 -2.4820454 -8.89613 3.5578985 -1.2354898 0.7862783 8.828783 -4.5883822 0.016388893 0.28235438 -5.230223 -2.6752143 5.3008957 -3.1403093 -1.4338698 -1.7098697 4.920549 -8.834803 3.032349 2.9732165 1.7106513 2.3053987 -1.3855817 -1.7924936 6.698644 2.4649413 -2.9457078 6.9619813 1.6893258 -1.1462373 6.803985 3.5479 -0.75541234 4.7577167 -3.5698032 -2.1629136 6.0289116 -10.83011 -7.7740364 -5.862477 -5.88884 -2.8600576 8.173036 -3.6282446 3.9917645 -4.7539234 4.5404925 9.684752 4.196169 -2.9104104 -2.319233 0.23197478 -3.9207213 1.8216155 -1.4510674 -2.08574 1.3650689 -9.410378 -6.5701175 0.021780469 0.48869357 -1.6163825 6.7086263 1.3064837 -6.5760107 0.64400494 1.3240716 7.159992 9.18685 0.408638 -5.2286506 -0.61794424 3.1711555 -5.3317914 0.51034445 -10.451705 -1.7626327 -6.215116 -6.9073973 6.4025674 -8.228107 0.18374816 -5.404337 2.4725807 0.6293381 6.194171 4.020325 -5.2396994 3.084304 11.784554 12.735011 -5.235414 4.9768934 8.22398 0.83337355 -1.4380901 -11.705377 -8.287321 -8.77239 10.227705 5.8617134 -5.4338384 6.017828 -1.101099 6.3484488 -0.36635065 2.2422554 2.7181706 9.293572 -4.2260075 5.0417695 -5.0941687 -0.99569917 -0.7076565 2.9477756 6.639104	Chelerythrine is a benzophenanthridine alkaloid isolated from the root of Zanthoxylum simulans, Chelidonium majus L., and other Papaveraceae. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antibacterial agent and an antineoplastic agent. It is a benzophenanthridine alkaloid and an organic cation.
16759163	0.6182545 3.5182476 1.2819363 -8.343296 4.0483203 -5.734592 -3.7209775 6.971378 -5.9358573 3.9112601 6.8033886 -9.57596 3.1125052 -0.12553337 1.6642885 -4.064142 0.55781925 4.7100396 -10.700404 1.0353947 -7.0548987 -6.3341126 0.26211438 -14.938824 0.03852561 7.1694264 2.1983213 9.248561 -6.841945 -5.5598664 -0.18462765 -5.0490627 1.0769155 6.5307226 3.9011045 6.592149 -3.2706218 12.903397 -1.4975348 6.6519074 -3.8360975 -7.604603 0.6258298 -4.0921345 -8.356518 -1.2034636 1.5332297 0.9506854 -0.37426937 8.814885 7.5478115 4.0262256 5.5232663 6.190154 2.43472 -5.2279973 -0.59392416 -2.8971264 0.20211528 -2.9281178 -3.0090942 -8.842179 1.0667241 9.755077 5.3323317 -0.41516453 -0.70330876 -0.7984326 1.4515533 0.8192515 0.76962125 -1.972596 -4.0759873 5.6871505 -2.6741312 -2.4328415 -2.3937669 6.7960873 3.8630836 3.6197894 -5.106092 -4.2395477 -0.19898568 4.975951 2.4643428 -0.7932486 2.2139947 1.3795985 12.829825 -5.892505 1.8717151 4.063428 4.1524863 0.35814178 2.118628 -0.6361176 1.995492 -0.2901497 0.88260555 6.53121 4.451223 2.134319 -6.822797 -1.049347 -4.1856685 4.923312 1.2745663 -0.80352485 3.638198 7.317858 -6.454734 3.296259 -8.043911 -1.2815505 4.217637 -3.1656992 1.1247258 2.2776568 4.0225587 10.709621 10.29223 2.8395522 -8.733688 -1.7595162 6.3096876 -13.711083 6.6230507 10.159601 0.75337267 6.1893725 11.08498 -5.136637 -6.119955 3.114101 8.693261 0.13212737 1.8520168 0.49459398 13.572147 1.8188838 -6.6723285 0.5340417 0.40262157 6.2814755 12.389396 -15.564979 -4.8183894 8.724537 -9.87743 2.8805923 6.975038 -2.2404056 -9.550795 3.8122633 -7.1312485 3.8124504 8.078161 8.938058 11.165755 -4.0978484 -9.352868 1.4480553 -5.51152 -7.9369903 10.2649765 -0.8726476 9.040412 9.114827 -5.3059974 3.5444303 2.262565 7.2723927 1.4514184 0.5131779 -0.9342527 -1.929759 12.698992 4.296342 -13.744753 -10.19791 5.274441 -0.42484042 -7.708045 0.6143352 8.583961 3.5381079 -3.9436207 1.6811485 3.01813 8.392602 5.1851144 9.936952 -2.6986043 -0.69758373 -4.390696 1.0892215 2.055798 5.58922 4.1053734 -0.19772857 -5.843698 -5.874689 4.0571666 4.680799 -1.1240888 -7.3586984 0.70360816 0.4226315 2.4223516 2.126614 -4.1742873 2.3425906 5.3239985 -7.993487 2.373087 -0.6168068 -8.718714 -0.06920335 6.225945 -4.484016 -1.1344798 2.2504344 -7.2679634 3.5848212 -17.184492 1.7836473 -0.78223157 0.27111965 -5.412525 2.9012792 0.49022493 4.617676 -5.1679015 -5.6770997 -1.1168015 1.5508163 7.9537835 1.1492641 -1.7499552 1.0491043 0.56032073 -4.1903787 1.4054943 -1.8424778 3.689759 1.0800321 3.9334514 -3.0114925 -4.2598886 7.19382 6.7255626 2.089003 -0.03066979 1.9188824 -1.9228002 -3.1275125 6.5701365 -8.677819 -5.09335 -6.777073 1.570236 -7.6227 -3.729582 -2.0026677 1.4853717 -0.2718848 1.142181 -4.1038046 7.821942 -0.5014225 -3.4108222 -3.6336849 2.090047 6.751582 4.2463846 5.3658175 -2.3518357 -0.85925853 6.297394 -3.4390035 -7.95001 -4.1210365 -4.3171864 0.09539177 10.32166 1.0324252 3.4957929 -0.103421174 8.337723 4.0886464 8.647634 1.9934379 6.7416635 0.6719235 3.3527853 -8.236842 7.1359496 -1.3842363 5.1365633 5.901072	N-palmitoyl dopamine is a fatty amide resulting from the formal condensation of the carboxy group of hexadecanoic acid with the amino group of dopamine. It is present as an endogenous compound in the mammalian brain. It is a monocarboxylic acid amide, a fatty amide and a member of catechols. It derives from a hexadecanoic acid and a dopamine.
99613	0.22025853 3.5651386 -2.8950183 -5.6829615 -1.29983 -6.7222238 -3.650207 3.8707805 0.77373743 0.43144011 7.1268306 -8.810069 2.7502613 10.481116 6.340928 -0.6419597 6.1380987 -1.009122 -12.071773 5.41063 -2.2321239 -7.990449 1.3376002 -6.6677413 1.6821119 -1.3392183 0.8832751 7.7746806 -3.6094937 -4.7709475 0.35245508 -1.3080668 3.6729164 6.8405256 0.21726081 6.5200095 0.7498527 4.170395 0.8715215 0.02319664 -2.7507398 3.6512477 0.81067914 -8.773378 1.1946002 -0.60256 7.0648503 -2.658748 2.6363444 8.3337555 6.5715556 -1.1231714 1.851788 4.849152 -0.050663855 1.35922 -6.1814103 -4.167085 -1.7533671 -0.78659457 -2.6231153 -3.0344963 -1.231816 1.2073975 -3.0159938 -0.36806595 1.4385657 2.4959593 -1.0973465 4.481794 5.3145494 1.0732535 -3.1409748 -1.0112332 -3.8724363 -4.3841863 -8.77488 7.0851593 9.2984 8.1015005 1.2377388 -4.8650756 -0.042251036 1.1823747 1.1568735 -2.3197427 -1.885613 -1.0085802 8.713583 -3.6847148 -2.9056451 -3.3003778 -0.6112546 2.2519324 2.0301282 2.4466596 3.3273635 1.0696247 -5.6902866 0.26497564 0.38575 -9.352986 -8.043249 -1.690599 2.9474854 0.008472532 -1.9178435 -6.450118 1.7342893 -0.46961862 -3.3170044 -1.8717265 -2.570947 -0.7106886 5.7399487 -3.715604 3.5343676 0.5402694 0.70459783 6.7014546 3.6941679 -0.34586585 -4.428361 -4.282984 6.7542324 -7.40301 6.9569635 4.6792192 -3.1091943 2.1459253 3.7426672 1.6566463 -10.321803 0.21174948 9.260985 5.8621655 -1.3200606 -2.032875 7.909476 8.909383 -4.170496 -2.4122243 -5.765576 2.6269097 10.653817 -10.155085 -2.6390016 1.574276 -5.8075185 2.1793923 6.297558 -2.0003374 -14.135733 2.119818 -1.8529696 2.4675279 7.3516335 2.1934013 0.1641296 -7.4602757 -4.426399 -0.61384803 -2.8973114 -2.902663 6.657344 -4.6978188 10.246578 6.183416 -3.9839146 -3.4404798 0.12996888 2.650026 7.2797456 -1.2651625 0.89201415 -1.4416964 6.2262683 4.860548 -2.9403389 2.3370047 5.2881856 -2.0200167 -8.762273 -1.7480308 2.7993643 -1.7771827 -7.341345 3.4578671 -1.7028701 3.3923757 5.4358315 0.9502399 1.1223272 -0.12204161 -6.953775 -2.426106 2.8437288 -3.0311341 -1.0493476 -2.3055508 -0.8108538 -6.571984 1.7257881 3.248456 -3.4396672 -0.86823744 0.26109618 -2.1728506 5.4792547 4.3894873 -1.558616 5.953938 0.39543653 0.44169375 4.6549387 -0.020221233 -2.8128355 4.2656465 2.1488602 -3.0465226 1.47177 -3.907948 -8.181581 0.25452015 -7.4460783 -1.5209652 5.998265 -1.1169752 0.6984887 -5.5695357 5.835406 10.854596 0.36041516 -4.1659875 -3.8873026 0.44992107 -2.0004432 1.2453468 -0.21466008 -1.9619981 1.737596 -3.5798614 -3.6748614 0.4883057 0.48018414 -3.9441643 2.9148746 0.9503458 -2.8532832 1.9442327 1.4822494 6.9805465 2.5783615 -0.18947123 -4.067251 -0.9580165 2.437033 -4.4636035 2.493959 -5.9843144 0.30842575 -5.029923 -4.8707185 2.5111413 -8.494879 0.88438576 0.39054102 0.7199477 -0.37325633 3.1055021 2.6856508 -2.1379352 1.3976164 10.597559 6.947619 -5.3367486 3.0874047 4.459232 1.2875085 -1.1780486 -8.082018 -5.3248663 -3.617489 5.318248 5.299589 -5.2414823 3.870924 0.3582831 5.7452693 0.6200384 2.1062133 -0.039981514 6.060586 -3.5631764 0.2794398 -6.593213 2.5171866 -1.963753 1.9549115 4.0664287	O-orsellinate depside is a benzoate ester. It derives from an o-orsellinic acid. It is a conjugate acid of an o-orsellinate depsidate(1-).
72551480	13.852163 29.07591 9.141517 -16.754309 5.136804 -30.1009 -13.291153 17.723267 -10.0266 23.390417 36.189655 -22.177004 5.7283807 8.308262 8.234118 -15.543218 10.480821 10.327621 -45.57126 13.655727 -21.649687 -18.13051 -15.906888 -31.007948 -24.158178 17.40066 6.7705226 33.627174 -15.659473 -22.019314 -0.1538072 -10.382577 -3.5419748 20.469152 38.668694 18.838167 2.0157905 33.799656 -1.1476052 13.474683 -9.714272 -17.47233 -7.3664165 -9.916644 -28.607553 5.1003413 6.4573035 2.2047465 -8.480976 13.176661 34.946396 7.732448 24.16874 18.49943 22.26862 -16.267029 -0.05770898 -0.50269127 -7.465312 -17.732384 5.275927 -25.620295 6.0350914 31.316723 4.759172 0.95286286 8.934948 1.1565447 12.118869 -14.314518 6.0321136 1.6310643 -23.973015 11.182059 -3.640083 7.982584 -21.58684 19.797485 12.493283 8.883481 -15.231215 -8.71451 2.9957616 23.658075 5.9768004 -2.7493722 10.262517 7.210627 31.909925 -21.95645 0.29336667 5.658046 19.664387 -2.681052 -11.153135 -2.7831912 13.291506 -0.48712462 9.359955 12.918582 16.822422 11.9801445 -17.906065 -1.6549578 -15.785703 7.0639467 1.878799 -0.21568336 16.117218 32.726025 -25.094133 0.23822105 -28.206644 -10.219241 14.634655 3.0894058 -15.128584 11.436101 24.589176 27.257196 41.490673 -1.7223797 -19.903791 1.0326387 26.070177 -52.455715 40.73273 35.736813 -8.442078 35.82826 27.85127 -14.755282 -22.499285 21.539494 35.25898 -5.4144955 15.747265 -0.2665885 41.6113 19.746094 -5.633444 -5.23735 9.389347 22.29624 39.124073 -44.83014 -10.980142 42.094933 -33.639774 -0.25720027 13.790214 -1.6614083 -34.788876 4.8861117 -10.874702 8.04822 16.15811 33.070053 43.342667 -14.292434 -27.432854 11.708817 -22.44543 -18.618078 25.146284 -7.9095817 27.642319 28.535301 -22.225103 8.307179 7.454248 23.022587 8.367508 -2.0001452 0.8645761 -3.841047 40.365242 12.401786 -11.6524725 -15.050378 1.6900251 4.3361573 -12.669728 -4.0440135 22.38057 4.331604 -8.33673 -5.6870804 10.684633 11.351015 15.729541 28.836834 2.0168514 -4.94781 -3.2059774 13.367922 10.662688 3.0347764 7.399485 3.4159293 -10.406475 -7.889159 14.470341 15.996614 8.382826 -6.893229 4.1185436 -10.593532 16.42107 7.515592 -5.3984504 6.417541 12.960106 -12.16732 4.143349 4.231285 -3.2327354 -2.8644917 21.998457 -7.42255 -8.644918 6.913391 -18.394464 11.690576 -41.966217 -1.9217132 -16.23945 -4.9101076 -6.818243 8.352685 4.634173 15.680368 -7.7608294 -14.543703 5.034217 1.6881825 33.980553 -8.973139 -13.4504175 -11.725422 3.0738127 -4.269582 2.3981745 -11.371449 11.828056 8.879779 0.9628628 -6.2302003 -9.493927 19.745329 25.961119 8.883821 4.3378735 3.168165 3.8689804 -0.59707344 18.876854 -24.782442 -19.35207 -13.577198 5.2817674 -14.786374 -8.5440235 -10.252545 11.174676 -1.8946836 15.386908 -4.044677 22.997087 -9.721844 -9.528331 1.582848 13.013066 2.885343 16.291733 25.847748 -2.4874525 -10.873753 14.713188 -4.8944163 -8.125901 1.4610336 -15.778549 2.6693664 24.251558 5.19151 2.1545975 -13.986671 17.435577 8.352665 22.71804 4.0190487 20.465117 -6.2826605 11.552661 -17.468449 2.7288046 10.232974 6.9421554 10.262494	(2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.
8185	1.1070415 2.0773883 1.5413386 -4.0346375 -0.25958645 -0.6237545 -1.8201056 3.2951837 -3.1999307 3.7729912 2.4503782 -3.433054 0.69977486 0.041695 -0.68968713 -1.6958157 1.2850361 1.7932427 -3.8097715 0.16963312 -3.0213604 -1.1286403 -1.4855734 -6.78719 -1.9218608 2.8107965 0.48834205 4.9098215 -2.9545197 -2.2934608 0.50418365 -2.2022157 -1.0439771 2.801591 4.694734 2.2893534 -2.7668624 7.7676907 -1.9277474 2.8799188 -1.033327 -5.645891 0.477415 -0.020503089 -3.8421757 -0.13659236 -1.3041551 1.4150392 -0.6707357 3.8595996 2.937307 1.0095471 3.5047975 2.7437062 1.5287799 -2.8488178 0.27827013 0.8991816 0.74768573 -1.5127696 -1.0296263 -4.4316244 -0.19038913 7.2374125 3.5156562 0.02310314 -0.5918455 -1.6358136 2.361227 -1.8822201 0.5823386 -1.0539535 -1.5699954 3.2231207 -1.0323169 0.123348646 -1.1136804 4.394541 1.4056087 0.8382652 -3.5476015 -0.5608439 0.38404384 3.3614285 1.1701415 0.3702209 1.0345328 1.1394805 6.2563443 -2.8840973 0.292281 4.1907253 3.3426754 -0.45740438 0.38786846 -1.6666266 0.31030443 -0.7003367 2.4050014 3.939177 3.02722 2.4174674 -3.2139683 -0.17388448 -4.8834925 3.0399172 1.3426301 1.1464639 2.9055037 3.7237515 -2.2945983 2.4115753 -4.527745 -1.2693733 -0.47599342 -1.3869076 -2.0337832 1.0419273 2.9814913 5.522422 5.4878106 2.492408 -3.2705617 -0.22044453 1.6296809 -6.9431224 2.3576725 3.7704682 -0.50659204 2.1074953 4.6431055 -5.096899 -2.731822 1.8602557 3.423003 -1.5370762 2.2861302 0.9999802 7.30013 0.21428004 -4.5842 0.9444458 0.98920506 2.5610778 5.4850063 -7.0494294 -3.2645836 6.0721865 -5.6856403 1.6069286 1.0911252 -0.27834225 -3.7957518 2.5151935 -1.3679702 1.7681636 2.0414565 6.3028083 8.344435 -0.26253292 -4.6914005 1.6260755 -2.7715573 -3.767371 3.310533 1.6005335 2.350901 4.710297 -1.438351 4.0853353 1.7886219 3.3953247 -1.2186044 -1.0566062 -1.2077168 -0.5328828 7.0861974 1.9636629 -5.3957896 -5.0952816 0.5346309 0.45170835 -1.474004 0.66791326 4.5016317 1.5170978 -1.8990443 -0.4199635 2.5222595 3.5317974 2.3182223 6.369858 -1.9968877 0.294405 -0.450991 2.3785403 1.4250563 3.0401564 3.6401043 1.5002716 -3.6459184 -0.77212423 2.942105 2.319142 0.08501011 -4.79121 0.035080954 -1.1240537 -0.2002263 0.37499654 -2.0948613 0.9529022 1.9404005 -5.4293056 0.37269425 -1.9214032 -3.0483303 -1.5405108 4.820221 -2.2193182 -1.6411414 4.293916 -2.2045586 3.6292484 -9.682184 1.4931391 -2.7815347 0.27011666 -2.8188663 3.0179305 -0.38659385 -0.155538 -0.83475685 -2.406084 0.49424827 -0.07440678 5.6534934 0.14737251 -2.3377895 -0.19006222 -0.3146155 -1.9896427 2.5840871 -2.2675176 1.6403449 2.5930037 1.0612084 -1.8143842 -2.1156728 4.298325 2.9433615 -0.07576975 0.034825586 0.7913831 2.2209637 -2.32606 3.542201 -5.2045326 -3.8925812 -2.4004781 0.23985012 -2.6786888 -1.19728 -3.2298899 1.565414 0.1255583 2.1809857 -2.8734667 4.0348606 -0.7718657 -3.8647325 -1.8685973 0.42960447 1.2997693 0.45407385 5.1662145 -0.97559106 -0.42531967 3.9225974 -3.2026365 -4.588817 -1.0046906 -2.7789152 -1.5816208 4.2378445 0.28179067 -0.3232659 -1.2081189 3.9185896 3.898657 3.2545626 1.3564284 3.6596231 1.1738161 2.0202203 -2.8284256 3.0547264 0.016989984 1.6990422 3.3800745	10-undecen-1-ol is an alkenyl alcohol that is 1-undecene in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol, an alkenyl alcohol and a primary alcohol. It derives from a hydride of a 1-undecene.
6918736	-5.2101903 3.6259475 -0.9402226 -3.5755358 -0.96333724 -8.889404 -8.39246 0.048875093 -3.4758148 2.7962322 12.625899 -10.971956 2.6022773 14.433507 8.533698 -3.869558 4.4867864 0.12607996 -15.555837 9.826015 -4.5208135 -4.3078 1.4855572 -9.549804 -3.9556658 -0.75071585 -0.034805983 12.397127 -5.132571 -4.042512 1.9586741 -2.327782 4.7291284 8.215074 2.0249326 8.220169 0.18055236 6.065293 1.8453652 -1.0035682 -1.6521752 3.6228442 -1.0627211 -6.4914083 1.0230995 -7.2448783 9.479365 -8.139704 1.3239766 6.153592 8.156019 -1.5393981 5.8164062 6.139332 -0.052148394 1.9467673 -4.141026 -2.7896705 -5.1387486 -4.135545 -2.9559822 -1.9046284 -4.1110716 6.476664 -1.5008464 -2.3711426 2.2217174 -0.019869104 2.501273 2.1290941 3.8926692 0.28899956 -3.1894608 3.1696572 -4.0425673 -2.7089858 -10.184082 12.653119 9.068218 11.572244 -1.2953117 -6.4735155 -1.0673993 2.4841814 2.4697495 -3.5218797 -7.149478 -3.7500741 13.756041 -3.2637389 -4.225379 -4.5901504 2.4609709 1.0579286 4.4372377 2.221356 4.8229103 -2.0072713 -3.2613401 1.0835001 -0.79343015 -6.850296 -8.995099 -3.4898927 1.0430233 3.9644647 0.02097813 -10.850026 3.2116303 4.122382 -7.398678 -2.5768185 -7.350104 -3.4106019 6.330075 -2.304404 2.9279153 3.5991867 0.097230606 7.351569 7.0447707 -1.1373291 -3.5913286 -1.911246 9.76332 -12.3780575 10.445931 5.7400665 -6.113306 3.286678 6.2928123 -0.5987666 -9.5501175 3.3525536 9.316733 3.93148 -0.47190017 -3.3320365 7.077947 7.9290447 -6.4876604 -1.4233538 -2.980079 2.863524 12.028241 -11.693474 -5.005584 3.0038052 -5.995005 2.8790653 9.37461 -4.634587 -13.018629 3.192687 -1.7581698 4.7323046 6.9889636 0.82560706 5.7597203 -7.4103312 -9.228251 0.3773835 -4.4756746 -1.5354223 11.851346 -5.870748 10.221768 8.706767 -5.8195305 -2.8169863 3.3384259 2.4980905 7.0859146 -1.3432659 4.0893664 -1.9560235 7.978499 5.6624455 -7.3533545 -1.9760916 6.6116443 0.62907475 -6.8189116 -2.6358063 6.3897324 -0.41851044 -7.7487807 3.7404332 1.1944661 3.2276125 4.9504004 -0.752223 3.7371395 -1.6935757 -2.6369781 -0.18984765 5.2055435 -3.0969467 2.8843312 -1.3483202 0.98844856 -6.4042907 4.8051257 5.355598 -0.0072032847 1.0735396 -2.1192975 -0.39798707 6.6992445 5.4217587 -4.605057 7.166613 1.7691464 -2.237092 7.24399 0.19123918 -2.495644 4.3953643 0.9704329 -1.6506188 4.276378 -6.641634 -9.82709 1.5513844 -8.415278 -1.5941252 8.18288 -1.0852338 -0.30027908 -2.7181604 1.6947415 12.512178 -0.7927575 -5.373243 -1.18094 1.5417969 -0.75333196 0.6373216 -1.7655375 -0.8551074 0.55862737 -4.7972517 -2.0525987 -1.6280106 -0.11253382 -1.1717879 4.8331494 -1.2104002 -5.268222 1.9012687 0.21379772 5.461932 8.552592 0.39799923 -5.934336 -2.616762 3.4812458 -5.8881373 1.0884666 -6.996523 -0.83478796 -8.187606 -5.641048 4.2709513 -6.4182777 -0.19548357 -1.3255644 2.5963707 0.77826625 4.685351 0.9285138 -4.84971 3.2810264 9.884358 11.921717 -4.6702833 4.108903 6.1570606 5.2639894 -1.7354443 -13.217807 -6.1902018 -8.88429 8.648257 10.903359 -4.1722145 7.3333807 0.48457634 8.080601 -1.1163452 5.189057 -0.2094575 10.721382 -4.5464993 3.0957818 -4.6213136 -1.4482992 -0.1375438 3.4768057 8.17615	Rigosertib is an N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine in which the double bond has E-configuration. It is a non-ATP-competitive inhibitor of PLK1 with an IC50 of 9 nM and exhibits anti-cancer properties. It has a role as a microtubule-destabilising agent, an EC 2.7.11.21 (polo kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a conjugate acid of a rigosertib(1-).
71668359	4.469096 13.831079 5.4864135 -10.4414015 3.3027925 -18.720535 -2.9813104 8.951015 -0.67159146 6.2803187 9.281326 -13.998273 -2.789898 -0.7616191 -1.2288544 -6.4600067 1.3600998 5.2725463 -25.20252 4.5449343 -12.316451 -12.406669 -3.235537 -19.79168 -9.666915 11.8329935 1.397188 14.784072 -8.220163 -11.292604 1.5100235 -7.96279 -1.1730254 13.011957 19.141619 7.7582293 -8.074692 24.443705 -1.6164491 10.858956 -11.317289 -10.669242 -3.2284038 -6.6770663 -17.845322 0.22910528 -3.1073036 8.228899 -2.6966186 17.811007 16.976171 4.5522985 13.057082 7.848676 16.252851 -10.74101 0.83282053 1.1205325 -3.7994032 -5.641834 0.25111353 -19.996998 3.2740123 21.201925 5.1504188 1.8519682 1.8581957 -0.35274613 6.5602036 -5.7266455 -0.22364503 1.1979426 -13.244968 11.32226 -3.0827947 -1.7062602 -11.256333 14.078159 2.1151295 4.33151 -12.957078 -8.028254 -2.6880264 10.350643 4.50395 -0.5889622 11.840122 8.1107645 21.525757 -10.822731 3.7408366 7.796831 7.8360357 -0.30905434 -0.8167714 -2.1958654 10.9894085 -0.16527301 10.431738 8.372472 13.497782 7.5396833 -13.882542 -1.7064381 -10.215637 6.9525805 3.3436706 1.3419324 5.684715 16.200525 -10.927021 8.724157 -10.05034 -2.2627263 9.291455 -2.9652674 -4.5014668 7.034271 14.5910015 15.070519 22.03752 4.9393234 -18.028135 -3.4365542 8.097863 -30.244541 19.262228 21.16341 -2.2849095 15.3958 16.8535 -6.9041867 -11.8623295 13.640009 22.320663 -0.80055696 10.464119 2.908333 26.936672 6.958912 -12.480977 1.1976615 0.41177955 7.615067 27.471064 -25.062252 -9.726167 24.13961 -17.876492 3.8768601 11.361919 3.3941665 -15.985054 4.16925 -7.5114703 8.590686 19.482439 21.115181 31.093418 -4.86275 -23.580917 4.657975 -13.866912 -11.239856 13.30985 -1.5824499 23.611395 16.397816 -14.856773 10.635469 12.811465 19.829048 1.0579015 0.8338859 -4.7942047 -1.0152484 26.115011 12.9988365 -17.158346 -18.433723 -2.823484 2.8393576 -12.2654915 2.1632013 10.324835 4.133485 0.1896154 -1.683321 8.418308 11.447533 6.711363 23.753931 -1.0794909 1.3191307 -1.7769113 3.770051 3.972365 11.40817 5.343625 2.67951 -12.038451 -2.9078326 8.503024 12.54438 5.9633408 -8.422451 0.90337193 2.3158429 2.2494974 8.579002 -5.7770796 -2.8332322 3.6805174 -13.130457 -3.304573 2.668992 -11.616729 -1.5333843 18.908705 -7.130129 -6.7298675 6.341463 -9.033659 11.949584 -27.94337 -2.7992857 -11.289648 1.743416 -7.3603015 10.240977 2.7793448 5.932024 -8.136879 -7.3259983 0.72016394 1.9912387 24.740211 -0.6733485 -11.508951 -0.71305126 -2.554058 -4.375982 4.143614 -5.2024245 10.5323925 4.5598497 3.6906774 -5.9053516 -5.2061157 8.850322 10.066144 -0.65734524 -4.974898 4.1143637 6.507626 1.5314617 7.8362913 -18.737421 -11.875828 -3.0353332 0.22256914 -10.254325 1.9135354 -7.3069143 12.127733 -2.1844964 2.7532992 -7.7413616 14.717113 -6.5380063 -7.536353 -3.7089398 4.7013545 2.5136936 10.338201 24.700882 -7.210692 -13.74589 14.094198 -2.2208722 -3.870593 -5.4821935 -6.1085167 -4.435504 17.745325 2.1089633 1.4970882 -7.7007627 12.460779 7.920121 14.947309 1.1036742 18.164362 -2.350359 8.02973 -17.986265 5.3868527 -2.3374276 10.665684 10.506983	1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a phosphatidylinositol 28:0 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl (hexadecanoyl) and lauroyl (dodecanoyl) respectively. It is a phosphatidylinositol 28:0(1-) and a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-1D-myo-inositol.
16133751	0.17606187 42.51834 3.5319543 -74.51765 12.65053 -78.50191 -30.022636 34.992596 -46.435722 18.17348 43.306416 -64.09557 3.9281201 -18.14359 -4.9385347 -34.492878 2.1676347 1.3885638 -62.216274 37.133923 -68.55995 -34.355495 -36.56327 -71.475426 -22.129435 27.908678 40.332863 47.02472 -37.45024 -56.301785 3.2518406 -27.129585 2.816327 52.34806 26.890917 33.079033 -3.7188292 39.932674 0.07294477 67.23862 -27.748384 -14.49746 -4.8321376 -3.2545257 -76.38404 -10.028796 12.545202 13.845474 -23.445408 53.31958 49.143867 23.976824 9.648385 32.599506 34.29454 -14.6819105 34.055946 4.853451 -15.919785 -21.733118 -4.817068 -26.637173 52.837303 30.652048 -39.012375 30.853065 27.165565 20.651623 -2.5492282 11.750413 0.8158938 48.48046 -59.620537 5.9760933 -32.00964 -4.6465945 -40.89475 3.7408106 21.271776 63.253742 -64.50699 -40.80027 -26.839941 55.912548 39.770924 -33.232616 13.508333 31.034967 64.96938 -6.213645 -4.7295003 -1.9331609 -15.289903 38.932743 -8.739413 11.0394125 -3.478029 -9.817448 -41.284534 26.611372 14.308713 14.899721 -45.098293 -31.670963 14.85669 -23.740765 -19.989132 -11.914928 -5.081947 66.15984 -55.590034 -39.411644 -49.02614 16.948807 35.93453 -37.029957 23.955893 41.30148 22.20777 60.833214 31.726078 -7.1491218 -45.967445 -1.1721343 49.46582 -75.33024 86.043625 85.64135 3.0852122 35.925926 94.051186 3.0237699 -61.6306 65.87296 58.90889 -14.848607 -21.76819 -17.07145 92.93007 11.133096 -15.685652 -28.818932 29.395525 59.900887 79.25518 -86.8857 -18.275394 52.06399 -70.42543 5.191785 36.80066 -5.9699655 -38.09838 20.820978 -20.948643 -6.0370135 58.761284 30.68134 60.025246 -41.146767 -74.69419 -4.4429855 -45.687057 -59.049686 29.655441 -59.88874 96.63663 35.472004 -40.45343 -1.3029482 -30.937323 33.296898 26.15602 4.2679 3.5743155 -37.068333 84.59415 73.63026 -99.457436 -98.22882 66.57803 -11.788488 -38.1095 27.492592 59.154427 24.440327 -23.570839 12.231548 23.155483 51.64952 78.29216 49.22294 12.372783 -38.540268 -39.507908 7.9627275 25.88367 24.81752 16.79996 -12.291119 -23.285374 -56.84732 22.276127 42.578514 -6.48312 -15.592705 41.994446 31.081457 38.105045 44.67195 7.804999 15.823622 13.207178 -13.200891 30.420378 35.871338 -62.982403 -1.5114859 17.9579 -0.117684424 18.951086 3.5334191 -44.12718 9.004459 -80.898575 5.1772056 -12.595921 8.528688 -48.41732 35.71239 -7.7779756 21.64575 -60.868755 -26.484121 21.712383 28.64903 36.68943 4.653585 0.09016609 12.384528 35.235867 -5.461992 -15.2434 -9.716197 14.09832 -31.202736 6.8306093 -7.367286 -42.12282 34.14698 72.0645 35.138515 8.154779 30.352541 -35.76621 7.7794213 65.78798 -46.14811 17.440468 -24.427406 8.715674 -48.641525 -26.863686 5.232852 3.8815212 1.2645909 21.984417 36.08757 59.966473 -18.08031 -20.538225 0.19404954 22.94032 47.566444 76.26955 -26.495733 -7.178119 6.225529 -25.999313 -13.31615 -47.01062 -15.712608 -19.162249 27.355413 61.54942 -11.024017 9.977199 7.375075 36.349285 -19.882069 81.27607 -9.134574 52.30222 -27.072327 -11.647498 -62.471058 16.2189 0.8072425 37.589165 30.23519	Cosyntropin is a synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent.
4156	-1.2844367 -0.55976737 -0.9263967 0.33671823 -0.031022292 -2.0717645 -0.7814951 -0.065565765 0.5542423 0.46481454 2.4075785 -1.8098702 -0.82351696 2.2188025 1.2735792 -1.451521 -0.09211402 -0.78102195 -3.2600589 1.9425861 -1.9109585 -0.71548796 0.11331864 -0.48649198 -0.61614037 -1.257807 -0.5728906 1.6877145 -1.865428 -0.70501506 -0.17118931 -0.3221399 -0.590412 2.8034172 0.71647614 1.3940237 -1.2139037 1.5660429 -0.48094836 -1.3603673 0.3751627 1.1428152 0.056007504 0.39019406 -1.0144114 -0.9004792 1.9250005 -1.4597759 -0.21019654 2.2395473 0.60248977 0.21882933 1.7322631 1.0673058 -0.41368222 1.333334 -1.3262557 0.21839048 -1.350313 -1.4497443 0.6850308 -0.36701122 -0.023183376 0.85674965 -2.2508798 -0.113770425 1.0137823 0.43204346 0.83554345 0.6546949 0.28407434 -0.926482 -0.6115879 0.120255366 -0.85760635 -1.4265362 -2.4529202 2.4461005 2.0100596 3.2177606 0.27398103 -0.65509033 -0.8732029 1.3859955 -0.13498591 -0.6957171 -1.7306163 0.5424986 2.6387901 -0.013292242 -0.8890677 -0.13991615 -0.906812 1.267542 -0.22308163 0.9831959 2.5625434 -0.8369061 0.1843771 0.8153149 -1.5288478 -0.15952638 -1.661995 1.1269978 -0.013166934 0.6029377 -0.51047313 -2.1764016 -0.040197026 1.0708889 -3.511064 0.027746812 -0.3618275 -0.9816755 0.55287427 0.63204914 0.80195546 1.3421143 -0.78379613 2.2305782 1.6770555 0.16130641 -0.7486495 -1.893623 1.4067323 -1.4726938 3.064435 -0.79099536 -0.40373576 1.5186908 1.5854645 -0.8377914 -0.70450175 2.1617472 0.2331953 -0.059392154 1.7092417 -0.24309033 1.0128527 1.8078876 -1.9317439 -0.20203546 -1.0769473 -0.9093644 3.0018675 -0.9072187 -1.6816527 1.7242091 -0.46872452 -0.7007023 1.2397116 -1.4176512 0.7266338 -0.29392225 0.4272918 0.34979725 0.4818247 -0.5417516 1.4890165 -0.34424 -1.3503683 -0.11202631 -1.7908121 0.8558474 0.9161086 -1.1199384 2.037418 1.5296736 -2.3669357 -0.366363 2.5192783 1.6591282 1.0745008 0.35542944 -0.22820966 -0.1012391 2.2255712 2.191686 -0.7003919 -1.2088678 0.05571855 2.5170133 -0.7720198 0.034733035 0.63464034 1.1985941 -0.711948 1.1951109 0.76641333 0.32649377 1.2686948 1.3510752 1.5417874 0.48151216 0.5394444 -1.6356671 1.126822 -0.00036898255 0.02610007 -0.07891005 -1.0808651 -1.9740998 1.7990617 2.4044178 0.4769208 1.569776 -0.3070627 0.77839196 0.8251068 1.9461125 -1.7838777 -0.13934809 -0.91324896 0.12280159 0.4602867 0.58460957 -0.06969329 0.21800198 -1.0328145 -0.34107885 -0.9606497 -0.59333086 -1.8988372 0.40043277 -0.3713475 -1.47283 0.4106595 0.9496799 0.96995836 0.7989504 0.52518785 3.225971 -0.27025115 -0.009721413 0.21830764 0.573399 0.647533 0.33825472 -1.9104769 -0.52055615 0.10197911 -0.19485404 -0.11896157 -0.25891292 -1.0122448 0.49873015 2.5310528 -0.78854954 -1.0554811 -0.8710703 -0.77412313 0.6606596 1.7439876 -0.07920981 -1.7428871 -0.06701377 -0.019628733 -0.8757867 0.54738283 -0.35820752 0.37976706 -0.7558833 0.19933322 0.6112901 0.2234954 -1.3713205 -0.06514685 1.1604303 0.16441074 1.2035543 0.7931807 -2.09607 0.20828451 2.4637744 2.6179607 -1.04843 0.10567899 0.009844609 1.7487984 -0.8278596 -2.8236384 -0.9351869 -1.7584379 2.424653 2.982464 -1.5948734 1.8681533 0.12069527 2.106375 0.5379936 2.8101118 -1.4264039 2.1837308 -1.5152127 -0.34743407 -1.4730033 -1.353708 0.5503001 1.340448 1.2370722	Methyl methanesulfonate is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol. It has a role as an alkylating agent, a genotoxin, a carcinogenic agent, a mutagen and an apoptosis inducer.
2723716	0.7263849 4.598719 -1.7511264 -0.21179345 0.9856395 -3.3452 -4.608418 0.6899267 -3.0487132 2.1440985 1.3995464 -1.7967484 -1.0507648 2.955515 1.1294988 0.3134262 1.788613 -0.028934259 -4.712708 2.9454253 -2.0046122 -1.059747 -1.7612267 -2.0780013 -1.0076189 1.1856841 -0.9950412 3.0282767 -0.026695713 -1.9111086 -0.1837384 -0.37937078 1.2281132 2.0710778 1.6091058 -0.17365554 0.18913594 1.4694953 -1.369552 -0.70189005 -3.4215672 2.073064 2.4581344 -0.12707421 -1.6426574 -2.1034546 2.4555516 -1.3990579 -1.0388516 2.0934794 2.5151823 -1.1900822 1.5746602 -0.46093547 -0.42863768 0.037691463 -1.9753448 -0.89589894 -3.4842124 -0.80785847 0.18161422 0.19246078 0.00688719 2.961399 -0.63627106 0.3099438 -0.72047025 1.4866617 -1.0174558 0.5097173 -0.5960021 3.7352428 -2.0937924 0.3054616 0.31263423 -1.4271109 -2.5464244 3.584497 2.3482227 3.0290265 -0.071377486 -1.3485765 0.41934395 1.4869266 -1.2811567 -2.4410934 1.7014992 -2.6280034 4.8715687 -0.89597565 -0.071293965 -3.4860303 -1.1055862 1.1465373 -1.3629091 0.8168399 -0.8806734 -0.58315617 -2.7068357 -0.8247313 0.3573277 -2.0668623 -2.8573895 -0.5774435 4.0312557 0.70020413 -0.114839256 -2.7313411 0.29789555 1.1643298 -1.3182237 -2.1661553 -0.79515135 -1.1268569 5.0182457 -3.8811173 2.3166063 1.0239809 0.5945568 2.39832 -0.037329115 -0.25310314 -3.6529853 0.15933979 4.2637444 -3.9309568 3.5706875 2.1294587 -0.95321 0.48796883 2.5775497 0.3834071 -3.6885474 2.5070345 3.74538 1.3183656 -0.4418423 -2.3429878 -0.46549445 2.3308673 -0.7226921 -0.019869253 0.6164813 1.7189915 4.902225 -0.938446 -1.6135491 2.576536 -4.1271057 1.8268611 4.779218 -2.0180197 -4.0244527 0.38818473 -1.0563864 0.5194469 3.4590254 0.14440149 0.5331838 -4.0081606 -1.8999659 -1.0373814 -3.0314412 -0.8092724 0.48887074 -0.8656002 6.021303 2.2134717 -2.0044787 -2.958258 -1.0346552 -0.94339275 3.3727963 -0.51772857 1.7475247 -2.0040872 1.629893 1.0262022 -2.8726118 -0.05746624 2.1233552 0.48390025 -3.2092438 -1.5366257 2.2286654 0.36437446 -1.7342325 -1.308751 -0.1569801 -0.23168094 3.005544 -1.2701648 -0.13456264 -1.2255021 -2.8228457 -0.089065924 1.5731869 0.15877557 -0.13379614 0.7422479 1.3414268 -4.84532 1.3526645 1.5271676 2.5727026 0.2863568 0.23059508 -0.77007633 2.426435 2.2200754 0.16053969 3.1443098 -0.30675542 -0.23120612 1.6444052 1.9041207 -0.35341933 0.93220174 -0.766107 -2.166276 1.828616 -5.5255632 -1.6549425 -1.0046093 -3.4336705 -1.6364421 0.6791973 -2.17035 0.48658228 -0.14680709 1.020394 3.4943151 1.894568 0.98205775 -1.7104571 0.9108796 -1.0182252 0.4197504 0.2949633 -1.1930509 -1.1668228 -3.0122926 -2.1855178 1.1722881 -1.346817 -1.8549043 0.7625923 -0.3074219 -1.5982089 0.09138514 0.75060934 3.4720137 1.0118594 0.33491707 -0.9097238 1.4255664 1.9479849 -3.9366212 0.2274752 -1.7381281 -2.1693218 -0.3087129 -2.741508 0.14403781 -2.6190398 -2.1245863 -0.48147804 0.80851305 0.5930096 2.638739 0.2714405 -0.8963558 0.5030798 2.266302 5.31075 -2.0985286 1.5831367 0.9971207 -0.18325213 0.23544747 -2.8442833 -5.2096853 -1.1903386 2.9889278 1.0508839 -3.3903248 0.9563732 -0.42722598 2.155398 -0.34053335 -0.34261262 -1.3434434 4.059813 -0.5463507 0.96832657 -3.0806558 1.3988429 -0.46617717 -0.77858996 2.3789341	(1R,2S)-tranylcypromine hydrochloride is a hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It contains a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine hydrochloride.
45259170	-1.8857484 15.426017 3.1509433 -10.533844 -1.7592597 -32.49158 2.282754 7.4034567 13.401113 14.910835 7.91861 -14.026132 -6.5354824 11.770404 10.113952 -11.526959 11.341456 -10.984794 -45.080383 12.685144 -11.121125 -27.556198 -22.816208 -17.694086 -18.497381 1.6776328 7.032937 27.793182 -5.1036735 -15.988284 1.50437 -2.7438662 5.5841837 16.555891 34.880646 7.0456944 -6.140042 20.976116 2.0820894 -0.7711118 -9.213837 3.8359385 -4.5968175 -8.94175 -17.328733 3.4525847 0.3863446 11.4803 -1.7775236 32.70136 21.181406 -9.067616 22.397675 13.067124 28.860195 -6.1773467 -7.307546 9.77044 -8.679974 -13.490999 10.935952 -18.098257 7.394531 22.643702 -13.123482 5.7885046 10.440494 0.03472644 9.4248085 -8.632779 6.6384892 12.151336 -31.556717 10.222667 -3.7855837 -6.169786 -33.275345 19.925137 3.9880323 0.1794216 -21.21206 -9.888243 -10.826007 8.671644 8.862006 -5.124338 17.224913 2.5330431 22.624882 -7.9449553 -4.268746 3.5868382 10.858621 6.456587 -5.710505 -5.2083483 20.53138 1.9105927 6.788263 -4.8863845 20.06949 2.491871 -27.285513 -6.424579 3.750934 8.671208 -3.7842987 -0.59549206 9.200024 17.743391 -18.2894 8.117805 -9.663053 -3.0329425 18.80522 -16.173788 -10.13551 11.076028 20.507833 24.182463 23.532156 7.958601 -13.107496 1.1138527 11.964422 -43.585796 36.06516 24.145758 -18.644623 22.740776 10.321998 4.788354 -30.692698 31.589859 39.97016 1.9917104 8.469265 0.4886968 45.368702 27.99224 -17.960224 -1.0217159 1.5047388 16.0256 39.23247 -38.292473 -12.456063 31.35941 -34.1645 5.8002048 8.092503 5.3349395 -33.058167 13.105205 4.1304364 6.418095 33.010406 30.338709 45.447636 -12.737788 -40.22859 5.027754 -21.015192 -11.345715 11.848848 -6.8052077 42.212105 21.82674 -25.827942 2.6912022 17.373714 29.620132 11.653385 0.27426526 -11.884209 -6.4772797 36.853226 29.295347 -10.079837 -12.147576 -13.579862 3.5830793 -20.849083 0.39767325 12.485129 0.5591146 -0.21651962 -9.590017 6.526477 2.1081667 11.8115 24.024353 8.409173 2.4016128 1.2554743 12.204146 10.919789 1.7934628 3.0779648 8.121642 -5.003026 -3.0693479 15.069468 26.62331 7.6354218 -3.077363 0.14822263 -2.7794833 4.691988 14.644529 -3.0637593 -1.2623156 -10.433819 -13.974823 -4.131481 10.18978 -1.8787984 1.3575236 18.977427 -8.350742 -6.0349255 7.873303 -10.121339 18.381603 -21.000097 -8.083447 -18.650797 8.73202 3.6763353 11.697552 0.8923584 8.054235 -3.667761 -5.6295705 1.3942593 2.716705 20.906322 -8.370549 -24.81136 -17.014242 -3.8501363 4.6840134 1.652622 -10.2510805 11.983777 5.8232355 0.3297966 -10.999695 -7.520182 5.411124 9.542656 4.1420994 -4.610174 9.3436165 9.174439 8.604749 5.170134 -27.80642 -11.479732 2.9341733 -10.193175 -19.293325 -2.0741746 -3.5205579 7.5675845 1.0784156 14.181815 11.313855 19.184727 -8.242788 -3.542353 -1.5585464 8.407792 0.9462658 24.701473 27.003733 -4.697668 -11.924924 14.371893 9.224635 -9.206233 4.7926636 -5.237966 -1.4576972 21.11562 -16.088457 -7.9244776 -7.65105 26.635134 10.282484 17.913816 -6.670937 29.11694 -3.5577981 5.3535266 -29.606405 -4.2665515 1.9430015 15.347752 10.005633	Beta-D-mannosyldiacetylchitobiosyldiphosphodolichol is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a beta-D-mannosyldiacetylchitobiosyldiphosphodolichol(2-).
5318268	-1.6152424 1.5514102 -1.2272267 -1.7537922 -0.7109732 -4.3000984 -4.4211054 1.8724577 0.53529525 1.0586569 5.9286547 -6.93572 0.28068388 10.247196 4.933641 -1.6242267 4.4357767 -0.536619 -9.146095 3.9146078 -1.7584906 -3.9438517 0.9405724 -3.227312 0.7313599 -0.15141658 -1.2850507 5.8498697 -1.8181952 -2.7135723 0.49298134 -0.9602844 3.1759892 3.5884638 0.6250632 3.4167628 0.30423966 2.1650684 0.6245742 -1.4567297 0.023136303 1.8578744 -0.43560573 -6.1263757 2.2920709 -2.1843112 5.5267906 -3.028454 2.4016373 4.9509554 4.2210846 -1.7632751 1.751753 3.19587 -0.72450495 1.2279234 -3.5889957 -4.1041365 -2.2552338 -0.7239938 -2.7107375 -1.611132 -1.7142291 0.9959618 -0.64864576 -1.6440678 0.8487446 2.3179975 0.3088319 2.2211971 2.4519289 -0.6877214 -0.46429574 0.41319793 -2.09282 -2.616716 -5.37306 7.573252 5.875946 5.156732 0.5199937 -3.112148 0.8010467 0.49653834 0.83321846 -0.615957 -0.9557388 -1.9985529 6.784832 -3.2159972 -1.7572756 -3.2727373 0.005136192 -0.21800192 1.8438473 1.1067007 1.427691 1.4633499 -2.100382 0.18709025 -1.6830319 -6.376179 -4.7718315 -0.9814416 2.7751026 1.7670099 0.33978057 -5.0464573 2.4457304 -0.19189008 -3.6877735 -0.45989907 -1.7300632 -0.5141835 5.0658956 -2.310879 1.1197087 -1.071509 1.5303562 4.3966293 3.8407967 0.5262794 -2.672663 -2.5961843 4.8674498 -5.898662 4.0504255 3.3115132 -3.3027024 2.037526 2.0347009 1.2404363 -5.538367 0.6239253 6.991764 3.7089925 -0.13540874 -1.0685775 2.7068017 6.813487 -2.632819 -2.2646375 -2.880748 3.2005246 7.2584467 -4.768527 -0.66580147 0.6646017 -4.084555 0.0012240112 4.689818 -1.5600085 -10.081905 1.8639586 -2.3096416 2.0300617 3.7238014 0.8355669 0.12929493 -5.7258763 -2.3055081 0.042945907 -1.9431123 -2.5217347 6.861884 -2.4066346 5.868654 4.232284 -2.0770814 -2.4823084 0.66344243 2.130578 4.310495 -1.6891896 1.4642872 -1.3355778 3.6427448 2.2500951 -2.1274812 2.165124 3.1116405 -0.35758224 -5.280407 -1.9712577 2.3661897 -1.1894294 -4.5485396 2.827513 0.20040044 1.7621495 2.6023207 -1.136036 0.10200436 0.06950617 -4.0148425 -1.1488929 1.2741156 -2.4262896 -1.2919226 -1.2867318 1.1384598 -3.8216996 1.1357601 2.311487 -1.0885957 -0.13515109 -1.4939017 -2.0550797 2.9017518 2.0431595 -1.7950368 3.7637393 0.0133931935 0.08459619 2.2967885 0.63662046 -0.28213036 4.3661413 -1.3281012 -2.2458518 1.3301988 -5.4105844 -4.3894715 -1.871618 -3.9198885 -1.5263482 5.6767592 -2.1404881 0.5871038 -4.5007105 3.3741407 7.741404 1.5315757 -2.2487836 -2.7709665 -0.3163555 -1.4120727 1.6406468 -0.014174263 -1.902253 1.0670555 -3.895313 -3.4631565 -0.20475134 0.74725056 -1.3002913 2.7744231 0.1933065 -2.8037252 0.6210039 0.27149373 3.9517975 3.5630217 -0.19958279 -2.5707498 -0.6402646 1.2617366 -2.46018 0.7574787 -5.4539948 -0.0072481483 -3.0898478 -3.3532903 4.3522944 -5.4103613 0.24180615 -1.7577145 -0.39850256 -0.70332676 3.8116634 2.384395 -2.9737625 -0.062624075 6.2972255 6.5279827 -2.2703948 3.2233336 3.8445237 1.8387251 -1.181274 -6.524475 -4.0822034 -4.3624372 4.9709473 4.0718827 -2.908165 2.0739527 0.3495763 5.4966702 1.2320843 0.059590958 0.7393959 5.312068 -2.759037 1.2030057 -3.108024 0.2283647 -1.2920206 0.47464263 3.1759381	7-demethylsiderin is a member of the class of hydroxycoumarins that is coumarin which is substituted by methoxy, methyl, and hydroxy groups at positions 4, 5 and 7, respectively. It has a role as a fungal metabolite. It is an aromatic ether and a hydroxycoumarin. It derives from a 4,7-dihydroxy-5-methylcoumarin.
25202369	6.0012236 9.696629 4.559481 -10.67538 2.82262 -9.804819 -4.962968 10.425913 -6.337112 5.5486827 11.127404 -11.674844 1.5366151 -5.3791304 -3.3457375 -7.747849 -1.7447488 8.837029 -14.607554 -0.5456754 -10.109575 -5.9488573 -0.44474018 -18.081175 -5.610509 10.034491 -0.19709316 12.204002 -10.1486 -9.37944 0.499965 -8.133909 -2.5269856 8.694173 11.074149 8.476693 -6.6245656 21.30952 -2.7388997 10.442577 -6.37045 -11.513193 -1.7947644 -6.6904583 -15.838231 0.30392015 -2.190474 4.90541 -2.2801735 8.351122 14.181719 4.7973914 9.303593 8.838536 9.48083 -11.134853 2.813304 -3.8510761 -2.5640001 -4.8519044 -2.1783066 -16.529024 2.1950617 18.845379 9.082314 2.0876884 0.49639714 -2.880473 8.277944 -2.0575223 -0.8359052 -0.7438402 -9.415582 9.102632 -4.038714 0.40155575 -4.9416795 8.994264 2.3027086 3.2196298 -9.711686 -4.6349664 -0.7835322 8.491992 2.992115 -0.20349097 8.034029 7.6463857 18.787096 -9.038029 3.6031272 9.37585 8.3029175 -1.9977546 -0.9439645 -0.5289701 7.335367 -1.7399439 10.361639 10.240375 9.881186 7.505773 -7.968947 -1.6867574 -16.167242 5.626466 3.3979008 -0.8465807 5.542139 15.332217 -7.6849294 6.087982 -12.017124 -1.4750262 4.1953344 1.6229824 -3.0869265 3.5335157 10.229548 11.897474 18.957338 4.129751 -13.8812685 -1.737066 6.7698703 -22.91311 13.268934 17.793402 4.3460436 11.427973 17.340256 -9.219424 -7.683094 8.621482 12.7239685 -2.129353 8.734566 5.075598 21.161257 1.082209 -9.389648 0.8955184 -1.6274488 7.4770503 18.388111 -23.631622 -5.926365 18.655933 -12.29487 3.2083151 6.5887456 1.8752229 -11.809233 1.9148854 -7.3778615 6.57941 10.975845 17.914854 23.473385 -1.9068671 -16.53641 3.7958982 -10.629479 -11.868673 11.3887 -0.8451879 11.405327 13.70416 -11.169412 11.404558 9.193577 14.816008 -1.8424988 1.0809454 -4.5832176 -2.4354763 22.426023 8.764933 -14.959649 -19.667902 1.7723181 2.6599214 -8.099783 1.8785169 9.696711 6.201381 -2.3559797 2.0099494 8.349022 12.856074 3.440474 21.74134 -2.7082193 -0.39185566 -2.8809347 0.16898316 3.5808067 10.419089 4.6600256 2.2384698 -14.1171465 -2.7401502 6.756534 8.411415 3.5501978 -9.001039 1.973908 2.215596 1.7114403 4.9090204 -7.6514297 -2.7853105 7.1566 -13.145092 -1.0840278 -0.81605506 -9.873296 -2.141977 16.930517 -3.4658275 -6.288701 8.001661 -9.589363 8.504325 -27.417229 1.7536173 -6.9976087 1.0714582 -10.692123 9.308104 1.1152301 5.5437746 -8.90836 -8.7498 2.3131354 1.4634748 20.128262 -1.0996974 -6.6699014 1.315939 0.3438178 -3.352202 5.3672504 -5.377083 7.0734572 3.900008 3.9899466 -2.485248 -4.172462 10.573985 9.160381 -2.0243545 -1.9742001 0.3630095 2.6185262 -3.292107 8.525157 -12.818777 -9.201848 -6.1512413 3.9660878 -8.373789 0.92859477 -7.6124063 10.913638 -1.5252916 -1.1602786 -9.505078 11.445135 -6.1653304 -7.302295 -4.253797 5.5988975 2.5249171 4.44839 18.221674 -5.869997 -10.928373 10.834333 -4.341287 -5.235994 -3.761919 -6.8825364 -3.8359027 13.67202 5.1271815 4.0736265 -4.81347 8.7610035 6.784534 15.236816 4.5796914 10.365458 -1.8632438 7.099199 -11.657319 5.98156 0.2124551 7.142693 9.79909	1,2-ditetradecanoyl-sn-glycerol-3-phosphate(2-) is a 1-acyl-2-tetradecanoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of both phosphate OH groups of 1,2-ditetradecanoyl-sn-glycerol-3-phosphate(; major species at pH 7.3. It is a conjugate base of a 1,2-ditetradecanoyl-sn-glycerol-3-phosphate.
6999703	1.9707847 1.3274224 -0.35837686 -0.7440493 -2.0449822 0.2860531 -1.2565762 -0.7652997 -0.9251801 1.0592383 1.4003682 -0.727757 -0.45707422 0.91878945 0.014811307 1.1003982 2.6360545 0.17858592 0.40635732 1.9213874 -1.7446775 -0.059646577 -2.4124227 -0.9667268 -1.5528077 1.0556033 -0.25203782 2.7249134 0.18924956 -0.3809417 0.75140256 0.7763151 0.2919957 1.4468426 2.8030155 -1.4576676 -0.11653296 -0.009019285 -0.20796935 -0.26184335 -2.4544117 0.48423284 1.9962157 0.31993163 1.2810608 -0.3143267 1.0807261 -1.495982 -0.9049974 0.5525252 1.3559101 -1.2165481 -0.022129864 -0.4943293 0.68359566 2.0976503 -0.018605769 1.5874934 -1.5292053 0.8258479 0.89858687 -0.66064054 -0.97602624 2.5310853 0.21208549 -0.14530492 -0.4596571 0.9725114 0.6771288 -0.7327585 -0.92491186 1.4153776 -1.4942927 -1.056297 0.3221792 -1.8691221 -0.9818795 2.33451 1.2344035 0.9905393 -1.5112188 -0.74054956 -0.2108871 2.234249 1.2838324 -2.3791206 0.5215327 -1.5743176 3.4914834 -1.5889536 0.081854016 -0.69660395 -0.8817923 1.0489695 -1.2036111 1.8058995 -0.997115 -0.80415934 -0.20791927 -0.66791826 2.2405963 -3.2847276 -2.1343274 -0.016261928 1.8189096 0.613265 -1.7665564 -1.6428976 -1.9235519 2.6867087 -0.5174135 0.7584994 1.1115599 0.38495523 1.8363602 -2.773071 0.20572951 -0.23463404 1.6361216 1.1843323 -0.52532756 0.5892024 -0.47148457 -0.5310577 1.6628125 -2.3674405 2.743261 0.12622187 -0.5997172 1.0880384 0.43967593 0.25301552 -3.3178465 1.973207 2.431305 0.77418494 1.9219486 0.5136985 1.8308036 1.3736343 -0.59370816 -0.15073027 0.5566164 1.1711999 -0.1879955 -0.72543913 -1.4707389 2.967574 -0.48869032 1.123188 -1.3698428 0.8834154 -0.9883865 -0.46042275 -0.08313465 -0.8698951 1.5718964 0.4331916 0.80510414 -1.2156978 -1.9174341 -0.18922341 -2.1387453 -0.068635955 -1.7557538 -1.7849112 2.9898632 1.292627 -0.8053951 -0.39481723 -1.2477651 -0.18491414 0.67103666 -0.04333201 -0.7314702 -0.38045323 -1.4275881 1.9663339 -0.8076178 0.8487555 -0.12775578 0.636042 -1.3067687 0.18741038 0.7313856 -1.3262783 0.02877888 0.26875734 -0.27360827 0.70102715 1.6987431 1.5814551 1.5653484 -0.52881575 -0.4561116 0.57108194 0.9458532 -0.76898086 0.9670576 1.1072091 1.7415318 0.19645981 1.4795192 2.0807483 0.4276716 0.72999996 -0.021264754 0.83472574 -1.6604385 2.3905354 0.42640546 -0.31540453 -0.030940264 -0.31735373 1.7846141 0.686124 -0.025655046 -1.8081863 -1.2715347 1.0704051 2.9005733 -1.4737928 -0.24878351 -0.9777978 -0.32625365 -1.1031219 -0.10704607 -1.0903143 -0.8932255 0.5323893 -1.1553502 -0.41238266 1.2070398 -0.27195603 0.5804712 1.0448811 -0.427341 1.0062556 -0.03059271 -0.24014406 -0.25751814 -2.029903 -1.655696 1.0054486 -2.0095444 -0.7404758 1.1319875 1.264047 -1.1445379 -0.92088425 1.1983494 1.0352566 1.3760034 1.1651412 -0.045164887 1.6276273 1.7421596 -2.3824887 0.5107061 -0.76426625 -2.6898773 0.796546 -1.6558881 -0.45974842 -2.612026 -0.6513885 -0.41718453 -0.47926462 2.5509713 1.082526 -0.5884275 -0.4420427 0.0032861233 1.1054704 1.6806718 -2.553223 -0.7776497 -1.0488739 -1.9943076 -1.4559397 -2.3984694 -1.437558 -1.5905734 0.10421911 0.22014064 -2.5703206 -1.909788 -0.7660599 1.6548606 0.38425565 0.36308295 -1.3535037 1.8451117 0.12340991 -0.0806963 -2.2216942 0.1104697 -1.388033 -0.17423601 1.0763397	(R)-2-methylpyrrolidinium is an organic cation obtained by protonation of the imino group of (R)-2-methylpyrrolidine. It is the major microspecies at pH 7.3 It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-2-methylpyrrolidine.
6992087	0.22885495 0.7312734 2.1100302 -2.0906937 0.36905813 -4.2506847 -0.9215226 0.6515423 -1.8720229 2.2891252 3.012747 -3.4264984 0.079877906 -0.45802534 -0.59128535 -1.1110449 -2.0271134 -0.92180264 -2.2227073 1.0550816 -4.5932665 -2.8819234 -3.4931965 -4.551373 -0.6613218 3.36545 1.1755072 2.6974263 -1.0678442 -3.334926 -1.3860807 -3.348052 -0.5185658 3.312789 2.8605492 0.9156065 -2.4180126 2.5515134 1.0165882 4.06023 -0.8629423 -3.5155294 0.4696694 1.6511279 -2.4835448 0.63596356 0.9287295 0.4544344 -1.4169159 2.0305173 3.6711962 -0.75707835 2.0345564 2.155764 2.639518 -1.2169802 2.026809 -0.123472616 -1.2816 -0.21684432 -0.8359327 -2.292941 1.3129412 3.378322 -1.754199 0.9014202 0.23574495 -0.057601925 -0.45373338 -0.30154455 0.47133538 1.5547884 -2.2959716 -0.72828525 -2.1561742 -0.23367102 -2.1734445 -1.2248106 -0.9673848 1.1833962 -2.55275 -0.84030503 -0.73675936 1.9874734 1.1006168 -2.1563597 0.06252822 2.2426643 -0.50350976 1.9336641 -0.68762743 2.2030122 -0.09727013 0.9411507 -2.2220466 0.36800742 -0.4802593 -0.69199145 -0.4386683 0.3642004 0.6143037 1.8167843 -0.598702 -0.5396603 -1.3223454 -0.6777116 0.28906375 -0.18858217 -0.4060678 2.6503403 -1.255752 -1.6749054 -2.5060167 0.5105196 0.79464513 -1.511072 1.1256198 0.08976309 3.1805384 1.4722111 2.1942093 0.84553957 -1.6553274 -0.9836494 0.32576776 -2.4112208 3.9241016 3.0355113 -0.38176137 -0.13593967 3.2574291 0.08277914 -2.204353 2.38722 0.21889111 0.3701143 0.23905231 -0.16090755 4.37723 -0.027328566 -0.6398341 -0.45453793 1.6227231 4.2815547 4.104116 -1.7339549 0.62765384 2.6066005 -1.433088 1.0337424 -0.93865573 1.5060749 -3.0251176 -0.41002026 0.55090755 -0.8308238 1.081392 1.599361 2.3300784 -0.48144045 -4.0760922 1.7144808 -0.3378844 -3.4806168 0.8451625 -3.0983562 2.0305655 2.2935798 -3.1957104 2.2334814 -0.42974338 2.1182055 -0.54609895 -0.3194929 0.99671286 -1.7029059 4.2799397 2.1202188 -1.778565 -5.241379 3.365459 0.38889092 -1.1620543 0.3541715 1.6405835 0.05499786 -2.8226712 -0.6890661 1.9644885 2.7975447 3.17443 4.137274 -0.5088782 -1.8973019 -3.4110937 1.168209 -0.81982374 0.8418477 1.9919965 -0.64054215 -2.874442 -0.5861345 0.67564476 2.141038 -1.2236807 -0.69593304 1.581042 0.30379617 1.5898267 1.204141 -1.6692611 -0.33804795 -0.22005314 -0.42957866 1.8759515 1.0328509 -3.0071063 -0.34954295 1.3348277 0.07435224 0.09225495 2.0948586 -1.1156871 0.9460516 -5.393715 -0.2888745 -0.66511905 -0.6406633 -2.485584 2.4041615 -0.035179574 2.386098 -2.6652236 -1.4655713 2.0752068 -0.2673632 2.3650692 -0.52768314 0.78852296 1.2060689 2.3997834 1.0016085 0.4728287 -1.498338 0.7069294 -1.9382203 0.55173105 0.33883864 -2.9096208 1.3076725 2.4884732 0.73639965 -0.1282986 1.9685274 -0.59828264 -0.048271477 2.756423 -4.560402 0.77796555 -0.3655961 1.8119037 -1.3735257 -1.0812465 -1.9356226 1.3012332 1.8317417 2.9653814 0.24291778 5.155699 -0.3217358 -1.0260209 -0.36023653 3.0311856 3.4882662 3.5787697 -0.7251105 1.3079445 -0.4773677 -1.5080822 -2.7764215 -1.333651 -1.2276813 -2.8410027 0.08206257 3.1607385 0.67688483 -0.015520006 0.5568947 1.9544407 0.40919387 5.905463 1.8620658 1.5521504 -2.3469024 -0.31756592 -2.640741 -0.75231326 0.43858767 2.942339 0.2840585	L-methionine zwitterion is zwitterionic form of L-methionine having a anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a L-methionine.
4282258	2.262113 7.9414325 -4.029364 -3.7693 0.26327136 -5.43544 -10.368722 5.5331955 -5.216296 4.8756523 7.211245 -8.9203 -2.1278722 10.450783 0.4156696 -3.202688 8.512593 2.071471 -7.6094246 5.313525 -5.7532635 -1.8467337 -6.0488586 -7.9207306 0.1919915 -1.1357362 1.0175182 11.494691 -4.1793423 -6.959666 -1.1281787 -0.6387765 0.47711563 4.9140306 0.076829 2.971845 5.2126393 4.499636 -4.61821 -1.0506451 -5.323781 2.285768 9.954437 -3.6915777 -4.9243927 -1.7602599 7.560383 -5.509636 -0.9318317 -0.234263 7.4091496 0.118844815 3.8800511 1.480597 -7.117828 1.0573277 -2.3513563 -5.205145 -5.167648 -0.8798813 3.387179 -0.52740276 -2.5090287 4.737814 -2.8609602 1.8617938 -0.5736471 -0.4984817 -0.7927699 3.4199302 -1.1885659 1.125488 -1.5867957 0.1340532 -0.55369794 -4.7637267 0.009277783 9.375143 9.957599 9.155092 1.4804718 -5.545364 0.6530182 3.912566 0.025340483 -5.9705644 3.1443143 -1.9686235 12.537642 -4.478181 -1.4367362 -5.9589095 -1.7893398 0.9938694 -2.2610023 5.2858653 -2.972241 -0.66150427 -9.2660475 2.437606 -3.6396434 -7.049285 -7.530558 -0.9105117 2.8824873 5.301674 -1.2597535 -6.319908 -2.2463226 6.7049656 -3.9347281 -2.174419 -3.1994991 -3.3717859 9.216425 -6.3578725 2.3694701 2.5497642 1.2916067 8.983769 0.33375427 -1.2126296 -6.4312797 0.6718482 8.142011 -9.503422 8.941534 7.1984534 2.4004395 5.7305055 8.577235 -1.0956389 -12.476109 4.330571 9.790226 3.8420582 -0.09961872 -1.0606973 2.9853153 7.2489853 -4.4065804 1.3742063 2.9211876 4.3820543 9.264133 -6.7120543 -6.495675 6.5085073 -5.9858947 1.8538448 7.22176 -7.001743 -8.414945 1.1287066 -0.80267036 -2.4604206 3.7343385 2.3995664 3.7530546 -6.202491 -2.9551978 -1.8416992 -9.266261 -4.1160846 -0.499216 -5.6010904 14.4374485 3.4102292 -4.8758883 -3.7754633 -1.1185997 -2.2026458 8.661592 -0.9042539 3.0392272 -4.71461 2.5676827 2.586458 -8.77769 1.2674321 9.255987 2.5441787 -6.4706907 -1.8625335 5.531224 1.0333186 -7.848588 5.554549 -1.9679952 2.4964435 12.334744 -1.486342 0.73221564 -4.246676 -4.5993905 -2.1872206 3.550585 0.11180405 0.30071643 2.7650313 3.5468936 -9.26331 0.6054077 3.7438455 3.0137022 5.0690203 3.1316342 -3.5144048 6.1278353 5.371574 0.18003067 6.5906496 1.9932944 1.0532664 7.547315 0.006405245 -2.545009 -1.3431013 -4.881172 -1.6617583 7.400665 -9.851063 -9.318467 -6.2077813 -7.7016206 -1.6095741 4.5724072 -2.3253608 1.9801822 -0.055020638 1.8548113 7.957212 3.3660595 -3.1699789 -1.1802757 1.9021957 -1.58715 2.6895247 0.53491706 -4.0990605 0.05344695 -7.9711123 -8.624723 2.5226483 -4.279299 -4.209361 6.1591177 4.9156733 -8.119616 1.5182277 7.303524 8.221831 6.9212265 -1.7903486 -7.196962 1.8110105 5.3629584 -4.933889 0.33396083 -8.887991 -2.3778033 -2.879853 -7.2205625 4.207404 -8.252152 -2.8716848 -2.284688 -0.24900773 3.2809322 2.9185443 2.3783195 -3.120785 -0.98209554 10.351555 13.446293 -5.468515 -1.113233 4.3179173 -4.7017426 -3.1767275 -12.973304 -6.71448 -5.381383 4.406029 2.60473 -3.9239714 0.527466 -0.7062865 6.3860936 1.0798479 2.8225594 0.8684199 13.468195 -2.8925698 2.1285024 -9.088227 2.6281853 0.12956269 2.5117247 7.4234805	LY-310762 is a member of the class of oxindoles that is 1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-one in which the ethyl group has been substituted at position 2 by a 4-(p-fluorobenzoyl)piperidin-1-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a serotonergic antagonist and a receptor modulator. It is a member of monofluorobenzenes, an aromatic ketone, a member of piperidines, a member of oxindoles and a tertiary amino compound. It is a conjugate base of a LY-310762(1+).
1855	-1.3740542 4.4230695 -0.57321763 -2.6212225 -2.2240393 -3.245249 0.1475795 3.0638425 2.2611923 -0.9202511 1.9041804 -4.964379 0.5214123 7.824077 -0.37671614 -1.3855212 2.0699658 0.25608194 -9.361845 3.4245858 -3.9743228 -3.6726472 -2.2847388 -3.9745803 -1.5515988 -0.6886463 1.0596328 4.161522 -1.4981433 -2.996844 0.014880121 -3.0138125 1.9399025 4.114992 4.8404255 4.9240236 -1.0980707 3.250496 -0.94866335 -0.14685038 1.8458649 -1.7782736 -0.9821024 -5.017543 -2.5234113 -0.20299098 1.3979163 2.975034 0.74504673 3.9842699 3.2971492 -0.77350134 1.1229676 3.9050016 0.37037757 -3.3291643 1.6201655 -2.611171 -2.6165948 -1.0964665 -2.2885487 0.08193383 2.0849378 2.9346464 -2.6957784 1.9823028 0.8834364 3.9860723 0.07917656 -0.077534586 0.7381588 1.8802601 -2.2323577 -2.5371158 -2.1201527 -1.7728404 -2.3348584 5.16799 3.5676043 4.67082 -2.2804754 -3.5887377 1.9246024 3.2610855 -0.227839 -0.012970582 3.5332837 2.1881044 4.9883184 -2.8752966 -1.8497767 -0.20326348 0.53545046 0.20440927 -0.85427797 3.3266609 0.2923177 1.5181743 -2.3339224 0.8308699 0.13681385 -1.5118494 -5.816212 -2.4369676 2.1463335 -1.0964496 1.5495969 1.3658553 0.12529108 0.86548096 -2.5226643 -2.3709805 -2.4705381 -2.7826824 3.724651 -2.0295749 1.1189249 0.32963443 2.1589694 5.175455 3.1733716 1.2318733 -7.481823 -2.3607082 3.2463682 -3.85827 6.0350027 2.1367412 0.5497355 3.1763897 5.2383556 -0.11920933 -5.951006 2.8891802 8.699616 0.56030375 1.6361827 0.36154294 7.9514976 5.9455967 -1.9438205 -2.4717276 0.45873305 5.563434 7.589883 -3.369467 -1.1189312 5.232611 -4.1956 0.3755249 2.6351442 1.2677109 -12.710376 0.26384652 -0.65945935 -1.6837181 6.840768 2.6965203 3.391637 -4.680708 -3.1254077 1.353816 -5.3507605 -3.9454455 3.4081144 -3.910788 6.8830237 2.9966388 -1.959253 0.8229462 -0.66549844 1.612618 3.146267 -3.379068 -0.7482404 -1.4721375 5.9947114 3.6640725 -1.098619 -0.5161122 0.542025 -1.5432899 -2.394451 0.5548458 3.9265733 -3.3184552 -1.2585341 3.1556199 2.5528982 -0.59525687 6.166203 5.3086553 -0.9764835 -1.8723149 -2.8694456 1.2353556 1.2022774 -1.257803 -1.092788 -1.3933318 0.08939332 -4.0773387 3.3906708 4.0271535 1.2105262 1.670541 0.0660286 -2.7357166 3.027082 2.0168984 1.820732 3.9965343 1.301611 1.805215 2.4799187 0.55443126 -0.36718404 2.7909875 0.84577394 -1.8119831 -1.284759 -4.151675 -3.1221669 1.5998151 -6.2595367 -2.5869248 1.8240931 -2.6912124 -0.03533408 -2.6464596 0.030925393 2.9254572 -0.3275657 -1.3786256 -0.17413105 -1.4774613 2.6815734 0.7603158 0.24275139 0.0006694943 1.4066057 -5.061178 -1.835455 -2.1746852 2.943108 -0.39218557 1.9467864 -0.30413592 -0.756748 1.9355773 3.8613038 1.8162521 0.41209137 1.1916387 -0.80318105 -1.5876542 3.1824996 -5.1455245 -0.5211004 -1.3063146 -0.56741065 -4.462996 -2.1563473 2.6310675 -2.7516992 1.6879019 1.5426607 -0.37541994 1.8753905 -1.0988576 1.5044882 0.8161079 -0.6501294 1.7807117 4.5735292 1.9676281 1.8463459 0.15851697 1.0502384 -2.4543457 -4.0929427 -1.6421902 -2.9232962 1.9019978 5.1252165 -2.6493194 -1.461381 1.5990223 5.2868843 -0.30024844 1.4628754 -0.35496742 6.4932985 -3.7872033 0.3253288 -4.2637544 -0.49369788 -0.37739125 1.3937457 2.242852	6-(1,3-dihydroxyisobutyl)thymine is a pyrimidone that is thymine in which the hydrogen at position 6 is substituted by a 1,3-dihydroxyisobutyl group. It derives from a thymine.
137333894	4.15495 4.919835 1.0497214 -4.1871977 -0.19222224 -3.719925 -3.3955717 4.811335 -4.950158 5.002402 5.7852645 -6.8460355 1.8745298 0.4857499 -1.041048 -5.7009883 1.3658941 4.1742563 -7.756151 0.22893554 -4.132817 -3.8074415 -2.0009053 -8.901761 -3.1149204 5.901123 2.526916 8.155805 -4.023287 -6.0013933 -0.24990964 -4.876351 -0.85880744 4.965337 7.9157257 3.6085856 -2.054702 8.3998785 -1.1197174 5.177215 -1.01398 -5.7371573 1.2244145 -1.2403326 -7.1919827 0.872348 -1.4630963 1.1258726 -0.88199794 2.6555867 6.1697598 3.0699365 5.39424 5.451302 1.9934543 -3.9329934 0.046488225 -1.9759616 0.9946037 -2.106426 1.0067732 -6.8661366 -1.2775873 8.404192 3.8446662 0.2692752 1.2021986 -0.17548239 3.8736105 -4.590781 2.4043016 -1.940095 -4.7699423 1.7884825 -1.0209875 -0.5639997 -2.3346882 6.490276 1.926304 1.8846105 -3.4078598 -2.0689054 0.80199605 6.325306 1.8013587 -0.32582214 0.22669163 1.2720793 8.108266 -5.5456057 2.348058 5.6924906 4.5812373 -1.4427339 -1.7140924 -0.28347608 1.20406 -0.051853977 2.7584689 3.9184809 3.3615928 0.9712583 -5.3938375 -0.012055874 -5.969751 5.539133 1.2146043 0.045226183 3.3463538 5.850503 -3.8621564 3.905113 -7.744399 -3.3551478 0.7637182 0.0024512708 -2.0293202 1.9981991 5.396018 8.279063 10.016617 0.7971751 -2.4551003 -0.8852152 3.7772477 -12.85205 7.1445007 7.8589544 -0.20538619 6.78756 8.860521 -5.93566 -4.196397 2.8881881 7.208921 -2.1780953 4.2221913 2.1195388 10.353174 2.5404806 -3.988557 0.8106805 1.6432966 5.2044067 8.486753 -10.694583 -3.9489033 8.076473 -5.475451 -0.059999675 0.8122991 -1.200089 -8.121968 1.9441006 -2.2258112 0.12905805 4.037705 7.242419 10.960864 -1.8783246 -9.373706 3.811436 -3.3059042 -5.6350293 6.7254796 -0.15372999 4.9204 8.0575075 -4.0122786 4.7000422 2.0330093 7.0734878 -0.22233123 2.0031502 -2.1692696 0.7701093 8.541031 3.9189513 -5.415665 -6.0898848 1.8861965 1.8963218 -5.099773 -0.7214102 4.936919 2.061448 -2.8878324 0.23902155 3.76921 5.783267 2.1541476 10.529612 -0.851038 0.19780073 -0.6006583 3.1002665 2.9171479 4.0419545 4.6008945 2.1822915 -3.8726075 -1.2667851 2.147225 4.139712 0.7815321 -4.9388237 0.837104 -2.8844035 1.5621928 -0.3627777 -3.0206037 0.4038346 4.9341803 -7.8675246 2.4585207 -2.4970129 -3.1288981 -4.82294 4.9771895 -2.6836216 -1.7095016 3.7745848 -5.0824795 4.336204 -13.192364 0.7067619 -4.291961 -1.1618211 -4.056068 4.302245 1.6203823 1.4801744 -1.161579 -3.6127481 1.3718317 -0.73349035 8.508395 -1.8805766 -3.2849529 -3.0953627 -1.7071038 -4.0658765 -0.38030106 -2.0105116 2.015934 2.9337578 1.8127296 -0.15690252 -3.6061122 4.954424 6.9027996 1.6734651 -1.7449093 2.8720348 2.029962 -1.6803107 7.183669 -5.379754 -7.105747 -5.525837 2.2794142 -5.460974 -1.8585653 -2.9098754 1.4859852 1.7994084 2.6254096 -4.3775826 6.737085 -1.0551146 -4.5054517 -2.521014 2.9727194 2.9565713 -0.38523552 8.181025 -0.5707136 -0.5522716 4.1830845 -3.7602198 -6.7236667 1.4647835 -3.2481902 -0.9920126 7.175812 2.756448 -0.17067789 -1.9830766 6.9157786 5.1943035 6.464357 2.2966611 5.4127526 0.10502214 2.9548237 -5.1345224 3.7792947 -0.21837388 2.9930704 4.68636	(9S),10-epoxy-(10,12Z)-octadecadienoate is a long-chain unsaturated fatty acid anion that is the conjugate base of (9S),10-epoxy-(10,12Z)-octadecadienoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a linoleate. It is a conjugate base of a (9S),10-epoxy-(10,12Z)-octadecadienoic acid.
122164873	4.496518 9.356346 4.11623 -8.448019 -3.5097013 -10.940262 -6.015433 4.428515 -10.390944 7.943692 13.348008 -9.896104 3.6340115 0.39372748 -0.27844223 -6.522629 -0.44035983 4.266475 -13.585169 4.0338836 -9.301806 -7.3917894 -4.8762307 -12.90416 -5.8068895 8.257583 6.494926 11.609472 -5.909399 -9.544547 -2.522762 -9.366861 -4.1980486 8.181849 12.86885 7.998367 -1.5227923 8.968857 -0.39923218 9.6970215 -1.4018371 -10.424104 0.20348719 0.68082905 -10.532479 4.4949274 -0.031740174 2.2003806 -5.190088 5.1054726 11.992863 5.1484466 6.9575047 7.431357 4.064686 -4.6610775 2.7095542 0.35897142 -0.5985303 -4.7926064 -0.32653987 -10.811554 1.3489392 11.758038 1.056601 1.9048104 4.07633 -1.4866116 3.711912 -6.952877 5.922709 3.2845895 -7.539032 0.16143745 -5.6289144 3.1992784 -6.244475 5.3695397 1.2843384 5.019711 -7.1302595 -1.7994167 2.1280339 9.500168 3.080603 -4.205186 0.46782878 3.740578 8.86455 -2.308504 2.0001814 3.9799466 4.719371 -0.7240393 -3.6813936 3.6377156 -0.8964166 0.08627718 -2.013006 3.0545456 6.7763834 2.4103456 -7.0518785 -4.853865 -6.521406 2.7426143 -2.6127977 2.7317 2.2964144 7.5398974 -5.6895366 -3.2804496 -12.674123 -3.92066 0.850314 0.072791874 -5.410763 5.617103 8.122373 9.950436 12.980178 0.40174296 -1.9196701 0.44571042 5.767496 -15.459407 11.502707 14.802032 -4.049734 5.640651 12.755249 -4.1553235 -6.6277575 3.6338277 8.044155 -5.7838435 1.6039879 -0.1776128 16.330093 0.7628438 -3.2391315 -0.03171359 4.929647 10.369632 12.748338 -15.782535 -1.8197873 9.491598 -6.356697 0.23958129 -1.4838326 -0.31395888 -13.000374 2.3802698 1.0020385 -0.6666612 2.5637255 10.104636 12.835616 -2.090009 -12.501334 7.954005 -0.5449347 -9.2699585 7.84421 -4.105126 6.915382 8.471033 -5.0144014 7.5443034 -1.8831409 11.240193 -1.1589146 0.26597837 -1.9710349 1.0116936 16.046576 5.9547167 -6.6641903 -12.874434 5.525071 2.2220743 -8.892821 1.4673803 7.0971146 2.9687424 -6.972094 -0.6057663 6.187012 9.308926 6.3956223 15.817991 -0.5092248 -5.166033 -1.1314516 6.1180344 4.9983873 4.353693 5.9605317 0.032903098 -2.4059064 1.5213046 3.2231903 1.9559196 3.5109038 -5.035814 1.814785 -4.4874206 5.81204 -0.71118385 -1.0062429 1.5888212 5.5204844 -5.856814 4.1698575 -1.2443838 -4.6708736 -5.599478 7.4222875 -2.8972607 -1.5846585 8.930454 -4.164548 4.9286194 -19.161795 2.7745345 -6.9454007 -0.3131836 -7.7628727 8.743685 2.4595528 4.938181 -2.900692 -5.8679895 7.289137 -3.673002 9.496132 -4.3636627 -6.1162157 -5.638322 0.23505087 -1.9017789 1.3836231 -6.9170947 4.858686 3.0057397 -3.7257707 -0.24658301 -7.9228272 9.682054 10.541268 4.120163 0.2350568 5.9614816 1.0267558 -5.0816684 11.426583 -5.60252 -6.2618184 -4.1761603 6.574265 -7.1400414 -1.8113533 -4.895238 3.6580226 5.2580166 9.9446 -2.4266725 13.2025175 -4.060564 -4.343893 -1.6267585 1.7781045 4.9243927 6.0714903 10.339034 1.1733668 0.7609384 3.4857597 -5.860447 -7.912467 4.6751976 -5.848819 1.4208679 11.862339 6.0965424 -0.9241236 -0.83013266 9.464787 5.896888 12.627989 4.635946 6.5484567 -5.819071 1.1849778 -6.047408 -0.10308416 3.1682534 6.5705285 2.9428568	(12R)-hydroxy-10,11-dihydroleukotriene E4(1-) is an icosanoid anion that is the conjugate base of (12R)-hydroxy-10,11-dihydroleukotriene E4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion and a dicarboxylic acid monoanion. It is a conjugate base of a (12R)-hydroxy-10,11-dihydroleukotriene E4.
15890103	0.6333847 5.950987 0.23126686 -3.3283136 0.43631068 -6.583651 -5.483582 1.846489 -1.5272975 2.4719348 5.734087 -4.0741596 1.761391 2.8701568 0.53506875 -1.0443897 -0.14889877 0.70995545 -4.9063387 3.1315322 -3.0175965 -2.0010018 0.22010633 -5.0861897 -2.689874 -1.8565063 -0.55719376 4.826888 -2.505064 -2.4933941 -1.4027078 -2.0024529 0.7990812 1.2843156 0.21470219 3.7188406 -0.10665272 3.3478324 1.2921913 2.107314 -1.888467 1.5254904 0.71849954 -1.7810241 -1.0779445 -2.3298154 4.3288503 -2.4209204 -2.1258843 1.174303 5.927423 -0.60861313 2.0998201 3.260067 0.42867425 -1.6496563 0.42304367 -3.3275726 -4.245423 0.20139514 -1.2641361 -0.6925066 -1.3576095 1.6967342 -0.19815806 2.5016446 1.7566657 1.1423535 1.4498827 1.813574 0.09872827 0.13126266 -0.25424016 2.429053 -2.1962795 -2.4600122 -3.701296 4.222843 4.590774 2.7284663 -0.8280789 -4.538916 -0.88870764 -0.07731453 1.4534137 -2.4705596 -1.0616968 1.0771695 5.1882076 -0.07774773 -1.1194181 -1.8543043 0.3642648 2.3242114 -0.36551404 0.9564346 2.7495222 -2.3545315 -2.2248998 -0.027607515 -0.6557317 -0.9932214 -2.8461485 -2.6728551 -1.0496624 0.07719177 0.91059965 -5.6329613 1.6890975 2.5747013 -4.0703983 -2.6511629 -4.0182567 -0.46037018 2.5476656 -1.4097319 -0.63228154 0.27317932 0.70933914 2.1204283 2.7739656 -0.9645988 -3.8398023 -4.133629 5.1197953 -4.7681475 4.4317656 4.542543 0.5613277 1.5082353 2.0667973 -1.8715639 -3.9272485 3.8438754 1.7831086 3.2842157 -0.069287375 -2.8360796 4.481762 2.0058463 0.4712589 -0.2273731 -1.6624645 2.0431483 7.6213746 -5.25769 -0.5000698 5.09801 -2.9609096 1.3985956 4.6279764 -2.2610607 -4.783299 -0.5702086 0.022228919 1.7594374 3.0112295 2.3520017 2.232144 -2.611264 -4.764157 0.13777919 -3.2650712 -1.3438363 2.663378 -2.8810635 8.15619 3.9647064 -5.4828563 -2.0083115 3.2197013 1.8074911 3.891799 -1.1680249 3.180236 -2.296228 6.8094153 2.0381682 -3.9548357 -0.100792706 3.7665458 -0.16134986 -4.293272 -1.4720333 1.5719805 1.0785122 -4.782501 2.6656675 -0.4788543 0.08151671 4.504815 1.4305532 0.35766444 -2.9579022 -4.4291053 -1.1842222 3.006419 -0.047692418 -0.2972859 -0.20852676 -3.8414214 -4.519766 1.5691056 3.5971293 0.8726494 0.280104 1.6402311 -0.025259852 3.9010499 4.3720994 -2.3668256 2.652424 0.4495498 0.8163018 1.5432118 0.26014414 -2.436979 0.7388246 1.233222 -0.49125847 2.1061404 -3.3368027 -4.4846644 -0.40797168 -4.3816414 0.1273315 6.898633 -1.756396 -0.3337003 -3.2103503 1.9405293 6.695993 0.2072685 -1.6643023 -0.026830465 1.4012433 -1.2039998 0.9201516 0.48092154 0.61709887 1.510318 -2.179352 -1.7831563 0.2657712 0.47179374 -2.6634138 3.7294753 0.6608753 -3.4828825 1.7566787 0.076130085 3.880054 3.4892888 -3.2886982 -3.6594718 -1.4985423 2.446607 -4.0471845 0.7124647 -4.3088884 0.5998393 -2.4797914 -1.5403677 1.219861 -2.0440383 -1.4117775 -1.7112145 1.9931158 1.1321954 2.3382583 0.9661258 0.1782161 3.6844416 5.4205384 7.7682104 -1.8941481 3.1427784 0.8242522 1.8203857 0.48404142 -6.237546 -3.727049 -4.300574 3.267563 3.4809384 -0.7535114 3.7156932 -1.358053 2.2516327 -0.6713165 4.965748 2.1904755 4.625083 -2.9094613 4.310691 -1.7940223 -0.11768514 -0.5611235 1.0673853 3.8187158	Methyl 4-nitrobenzyl carbonate is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group.
93052	1.4982628 1.3203053 0.9239672 -2.4269018 -0.21809605 -1.7679986 -1.1644626 1.9530919 -2.1982427 1.5243385 2.2745879 -2.7144473 0.46550223 -1.3005881 -1.350186 -2.545749 -0.20442912 0.72183216 -2.5997467 -0.096597336 -2.7128193 -2.0636284 -0.40694046 -4.0573564 -0.4676749 2.1721053 0.7100869 2.4336116 -1.6914179 -3.0538836 -0.9317382 -2.950307 -0.075741395 2.6674428 1.8748324 1.6265365 -0.9814027 4.3947883 -0.24064548 3.911832 -1.4602563 -2.5360942 0.5870261 -0.7581848 -3.2905576 0.68136644 -0.5146698 0.5446031 -0.3676583 1.5684551 2.7796571 0.9269422 2.204781 2.9401896 1.4405073 -1.3233625 1.4963968 -1.5613414 -0.43360862 -0.7098781 -0.04363948 -3.176025 0.40896118 3.5157623 1.4950389 0.33610347 0.3488571 -0.9445395 1.5929425 -0.8233527 0.545304 0.04582931 -2.4163182 0.39575684 -1.5587683 -0.4463158 -0.534572 1.0218492 0.0046126246 0.25701845 -1.6104829 -1.8912407 -0.41431296 2.0110278 0.74960023 -0.22495535 0.22639464 1.8337936 2.3255444 -1.2215924 0.31166863 2.8219082 0.8069393 0.14414729 -0.3585572 0.4824291 0.94621646 -0.0481242 1.468006 1.2812297 1.5989232 0.577888 -1.703776 -0.6550056 -3.4163194 1.6542373 0.47055137 -0.5597806 0.73624474 2.699253 -1.5845457 1.1541256 -2.8980777 -0.5907428 0.39830965 0.052251816 0.7606463 0.78313506 1.89342 2.3939757 4.0050864 0.18298513 -1.8863847 -0.87294436 0.5024339 -3.8030121 2.2184997 3.0937526 0.888997 1.6974643 3.7041922 -2.1135104 -2.0195332 1.3936439 2.0308368 0.12096349 1.5875717 0.5206171 5.320447 0.286017 -1.7144703 0.3467638 -0.3890537 2.3149352 3.5665488 -4.665693 -1.2036613 3.022629 -1.6141431 1.1282301 0.37585717 0.2991804 -3.2251272 0.26855615 -1.1583947 0.46405214 2.5372221 2.8586466 4.2903204 -0.3433723 -4.495526 1.110026 -1.6547968 -2.8102043 2.259556 -1.4662993 1.9402403 2.8346307 -2.3850846 2.49731 1.3589783 2.9292676 -0.16209447 1.0146486 -0.5317847 -0.26387024 4.0055466 2.2168047 -2.4607797 -4.3485956 1.5906276 0.47930765 -1.7429962 1.1156169 2.4023404 0.6936269 -1.5351721 0.9373787 1.1278337 3.0907667 1.5698099 4.5542827 -0.7700687 0.12426621 -1.4529748 0.37278664 0.9759778 2.378035 1.1947098 -0.20742619 -2.7637188 -0.48736557 1.2136687 2.4836009 -0.40518293 -1.8792806 0.7242493 0.6654352 0.4550269 1.262454 -1.7595351 -0.38926372 1.3685248 -2.6648803 1.4002427 -0.8615769 -2.9662516 -1.8800335 2.1731243 -0.3730682 -0.8862127 1.7722039 -2.3133366 2.2281215 -5.690206 0.34995216 -0.6222608 0.31517655 -2.6741064 1.0509089 -0.060731154 0.5479955 -2.1173108 -1.9155443 0.9949345 0.57904035 3.9145021 -0.59475327 -0.9330399 0.5303596 0.6224226 -0.3904333 0.6406257 -0.6336468 1.4506979 -0.23310357 1.2275741 0.42854336 -1.5965328 1.4295183 2.7438717 0.006960839 -1.0513865 0.6842329 0.4114074 -0.6932805 2.6290414 -1.7240207 -1.7985094 -2.2953804 1.5397763 -2.1127298 -0.26915523 -1.454006 1.3567293 0.95739084 -0.10130155 -2.144589 2.8794641 -1.0855681 -1.5805113 -0.8058589 2.6391287 2.153818 0.4001541 2.2312088 -0.100256726 -0.85346305 0.864316 -1.2856503 -2.1814466 -0.12439263 -0.9265246 -1.2578334 3.0429156 0.95675105 1.0258389 -0.9538004 1.9330292 1.1064436 4.6755924 1.3825719 2.4349496 -0.7320868 0.6084405 -3.1367202 0.8989993 0.16238528 2.1838436 1.9628718	Heptanoate is a medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a heptanoic acid.
2284	-1.7120928 3.9036458 -1.7912546 -2.3958707 1.7098653 -5.2231016 -4.790516 1.6639662 -3.4304276 0.45534176 2.2215638 -4.629374 -0.08948653 1.9208761 -0.33711818 0.0598132 0.28026193 0.10412276 -7.4654484 3.1317139 -3.6390715 -2.5262368 0.08911939 -4.9494596 0.32491112 0.22620754 -0.9016992 4.7772164 -1.0697289 -3.6878402 -0.9740405 -2.6191225 2.2471797 3.3034878 0.54083776 3.4555628 -0.001442045 2.93264 -0.063494414 1.6472571 -2.8336003 0.30315763 1.3174037 -1.9521557 -3.858359 -1.8157392 2.997447 -1.3313968 -1.1760156 3.3034241 2.943375 1.8565903 2.1860662 1.3748252 -0.6952132 -0.15177676 -0.4619143 -2.1082091 -1.9353495 -1.3051684 -1.6158494 -0.75917226 2.1826057 2.8978622 -1.670057 1.9924724 1.2943007 1.0751832 -0.66159445 1.7333236 1.1894586 3.8223004 -0.94740653 0.6414161 -1.9701602 -0.8418129 -1.3686466 3.5853367 3.3480866 4.9691906 -0.8947803 -2.6389263 -0.1108173 1.0323572 0.23463927 -2.6855159 0.5543646 1.38101 5.785528 -0.2518859 -1.2033103 -3.3744085 -0.775097 2.3076255 -0.13042602 1.6672417 -1.6615912 -0.5147132 -4.2529387 0.5583131 0.72972775 -0.56266224 -3.628406 -2.9414463 0.8470101 0.36053964 -1.1620593 -0.5917938 0.19539791 2.044597 -2.2062407 -3.6421323 -3.4671333 -1.5787246 3.1010902 -2.479878 2.8910136 2.1624222 -0.35913086 2.9930606 0.49483067 -0.9204577 -4.4412794 -1.335427 2.0861244 -2.7502139 3.2938573 4.790012 -0.4780178 -0.035815112 3.8993692 -0.35544628 -4.1489325 2.6903894 3.5193367 0.94920576 -2.4687781 -1.3671793 4.296765 0.5561881 -1.0941266 -0.062771216 0.5860632 2.0308173 6.518165 -6.2382812 -2.0126045 3.6807988 -4.2614036 1.2490318 4.3580866 -2.2859638 -5.256494 1.2425438 -0.077828646 1.2254579 5.024344 1.521417 0.96565026 -2.9711955 -1.841899 -0.81653935 -2.435269 -2.967977 1.7094059 -3.0104628 8.461401 2.762981 -1.5790241 -0.6471567 -1.0483042 0.22035085 4.2906914 -0.7315861 1.632932 -2.2951384 4.883475 -0.3888772 -5.0484953 -3.0945632 4.0961556 -1.004904 -3.626101 -0.93614036 4.2422915 2.4907434 -4.037573 1.0511743 0.7551032 1.1905074 6.8661165 1.725446 -0.44855326 -2.0050263 -3.5968585 -0.19838503 2.6848252 0.5980797 0.31178534 -1.8592428 -1.0041547 -4.9804134 2.0889163 2.4187086 1.7011523 -0.2738263 0.059400186 -0.5932145 3.8620005 1.4869701 -0.98468155 3.5735316 1.2516799 -0.104273304 2.9018118 0.6767174 -3.3964937 0.25112453 0.5636674 -1.3345846 1.5572023 -3.216267 -3.731599 0.46814665 -5.9692297 0.4273135 1.1123645 -1.3450686 -0.7213154 0.27461997 2.1089005 5.0302873 -0.22829752 -1.0474794 -0.4513199 1.2139711 1.5899124 0.95668834 -1.401916 0.16000293 0.18470308 -2.0226166 -0.72421277 1.2525175 0.28985438 -2.5502243 1.5916458 0.0005301386 -3.9275823 0.45127898 2.6065845 3.174936 0.64629763 -0.12671575 -2.638322 -0.92529356 3.3509803 -2.6717837 0.3740704 -2.605383 0.0118797645 -1.9456702 -1.1123734 1.2863988 -1.7400007 -0.5680579 0.47987777 -0.06755108 1.63778 0.782081 -0.13828723 -0.6772408 0.66680413 3.7700226 6.9003243 -1.4579947 0.45180103 1.4644587 -1.3691992 -0.3247472 -4.9883027 -4.388501 -0.8909719 2.766178 2.132968 -0.6682897 2.1980689 -0.18554974 2.3773556 -1.5792878 3.1595304 0.9413435 3.6101348 -3.589081 1.3389748 -3.7318928 0.70466685 1.0099083 1.5776501 2.7091448	Baclofen is a monocarboxylic acid that is butanoic acid substituted by an amino group at position 4 and a 4-chlorophenyl group at position 3. It acts as a central nervous system depressant, GABA agonist and muscle relaxant. It has a role as a muscle relaxant, a central nervous system depressant and a GABA agonist. It is a monocarboxylic acid, a primary amino compound, a member of monochlorobenzenes and a gamma-amino acid.
160577	-2.0685003 3.7203796 -4.0990777 -4.1668534 -1.4774277 -7.6654487 -2.0829678 2.8095315 -0.8640575 2.4815373 0.8916616 -7.2245674 -0.46972018 1.0697484 -2.7162285 -3.2577553 1.5743539 0.31855053 -7.3660264 6.260674 -3.6526716 -7.995543 -6.2559624 -7.1069984 -1.7957466 2.4551132 2.3480008 2.7609894 -3.8254347 -7.6274705 0.52982795 -3.1831613 2.778479 8.023216 4.739054 5.3236732 -2.6251 3.2678359 -0.58395886 5.950504 -4.106661 1.4761951 2.497102 1.6151817 -7.0065203 0.9884936 2.7218735 0.12161716 -3.9869614 2.417321 6.6316447 0.74462247 3.0948737 3.7496004 2.8994417 -0.508282 0.7217535 0.16949087 0.2180616 -3.3116455 0.5203066 -7.009753 2.3652349 7.7561555 -5.291729 4.404496 2.924067 3.0256257 -2.5527275 1.984421 1.9117436 4.471711 -6.6687503 -3.1083126 -4.1837177 -4.0010676 -7.1060305 3.2008066 3.6366062 6.1537056 -4.780088 -5.8565927 -0.239774 5.4699144 2.5067716 -0.4070174 2.981774 4.9507856 9.976283 -3.775642 -4.5747404 0.77707183 -0.014947551 6.297941 -4.327017 3.1398814 3.1589663 -1.3952343 -3.7282758 1.7933488 4.9757214 -3.0160015 -7.682981 -2.5864124 1.2174064 -2.3472416 -1.8519996 -0.5756864 -2.9317644 5.8500338 -1.8248215 -0.63061315 -7.0918345 -2.992634 3.4816384 -3.1284418 3.3441472 3.3980715 3.1949425 7.2431507 2.4474657 -1.8042549 -6.671596 -1.0107807 4.3301616 -6.163398 11.3994255 6.5163913 -0.78198206 3.8452747 6.9936657 3.0853221 -8.427017 6.727415 11.169566 -0.6973131 1.9341173 0.34503216 12.677276 3.792998 -2.422006 0.74056584 1.1188531 4.006939 11.397683 -8.104827 -5.22139 10.105576 -5.5544825 1.0163969 4.533434 -1.9499669 -7.601973 1.4690948 0.014791539 -1.2195961 9.939802 5.3536882 6.954338 -5.287917 -8.95202 0.70041394 -9.273859 -2.5636365 0.83212703 -7.5008397 14.85891 4.930545 -4.7710724 -0.74158627 0.11432856 1.4852066 8.683848 0.6079233 -1.3434892 -2.3731768 10.743439 9.156256 -5.746805 -2.4293501 2.5079656 -1.6836631 -6.353514 -1.5800236 3.847441 -0.93680626 -1.7850419 1.9499822 1.6909021 1.4312607 10.42844 4.2385025 3.5591123 -2.3693137 -3.5000765 1.2555982 1.7365367 2.797179 1.6301776 -1.7077173 -4.5748606 -5.999672 1.5641644 5.878022 -0.004385967 -0.797058 4.9406476 -2.4385266 4.1376753 3.2420044 4.813788 0.6491357 2.6057975 1.9443933 3.4717185 3.2379832 -6.1658707 -0.87954026 4.0354605 -1.4274015 1.1394162 0.8761239 -5.431591 2.650542 -11.48022 -2.258893 -0.8953812 0.68125975 -6.567812 1.8532478 1.5525162 3.6888976 -3.8886971 -3.6534886 0.6628265 1.5367855 2.6125083 -0.62472713 -1.4563129 -0.99990416 0.04995528 -4.3069096 -2.40786 -1.1119976 2.1014366 -3.8810568 2.2161887 -0.35450134 -3.2215505 0.29062366 8.242292 4.710954 -3.1195698 0.7899693 -2.498107 1.7195957 7.0622826 -5.542495 0.58154696 -3.8015337 -1.624692 -7.3652477 -3.8436224 -1.3538971 -0.49542138 -1.4331578 3.961463 3.3822927 5.7424955 -0.962378 -2.238913 1.1817801 3.7243297 6.7127304 5.795828 0.9302129 -1.8372685 -1.7580448 -3.2981827 -3.2208579 -5.7272124 -0.7159853 0.36729038 1.1527375 5.527504 -2.979695 0.77545494 2.697555 3.485294 0.3915759 7.9133234 -3.698504 6.7063456 -0.5133346 0.98191065 -10.772634 2.6302161 1.5906187 4.9120784 5.4849815	Deacetylcephalosporin C is a 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of a deacetylcephalosporin C(1-).
86289322	4.625208 7.3589487 3.4948916 -13.15943 3.50331 -8.00817 -5.706424 9.533202 -8.827647 5.2676153 10.796481 -13.365242 2.2763474 -6.721698 -3.981605 -7.19493 -3.445363 10.420722 -16.007887 -2.6410234 -8.970754 -5.2211823 1.5298883 -22.981234 -4.307445 11.9635315 0.009641856 15.686126 -10.658226 -9.171427 2.6601055 -8.773253 -3.0301533 9.691349 11.480948 9.448398 -9.66503 25.869741 -3.2333944 11.498609 -5.123589 -14.543213 -1.6926491 -6.3787866 -17.369423 -1.822554 -4.8490863 6.216541 -0.6863162 12.576159 13.56518 6.2378144 9.532953 9.409626 8.9425 -13.560656 3.2386196 -3.4757621 0.22715095 -5.392455 -4.3237925 -18.901522 2.0447118 22.861448 10.7577915 1.835755 -0.44538185 -4.289982 7.7242374 -1.8983719 -1.080681 -2.9492092 -8.576406 11.7666235 -4.506783 1.0626487 -3.1501095 11.226227 2.5619788 3.2708051 -13.021963 -3.2711215 0.27821797 11.913141 4.327673 -0.8514912 7.046723 6.7836795 23.567402 -11.082231 4.410951 11.425102 9.58958 -1.8565496 0.6295869 -2.4577522 4.8817635 -1.6073982 11.583229 13.576269 10.574794 8.028504 -8.35696 -1.5149131 -17.35691 9.06416 4.229791 0.6114719 5.235317 18.020382 -7.9869294 9.873955 -15.307458 -2.3036184 3.453245 -0.7671788 -3.2539163 6.8869925 10.826276 16.38608 20.07131 6.364878 -12.366113 -2.2435625 7.055233 -27.827515 14.279442 19.725485 4.363669 12.389359 21.030296 -13.021086 -8.095295 9.979998 13.084249 -2.976107 7.6048656 6.944846 24.364471 0.2845382 -13.394919 1.6087524 -0.94317025 7.6140747 20.413578 -28.385906 -8.936291 20.516958 -14.757407 2.7148058 6.1373425 1.4753115 -10.888754 5.0548296 -9.867427 7.298701 11.247762 19.79489 27.39702 -1.8485024 -18.749254 2.9916115 -11.098278 -14.317887 13.745162 1.9706012 11.664322 17.416645 -10.551586 14.489536 10.090427 16.652 -3.2408707 2.0383103 -5.180396 -2.4464917 25.436174 9.911339 -23.150496 -24.34606 2.3207934 2.8098445 -9.2127495 2.6920383 11.795443 8.770175 -3.9979205 2.8905206 9.376658 15.5968895 3.947682 23.543343 -4.6543756 -0.5252073 -0.6902484 0.59173185 1.9958686 13.134006 9.101784 3.8486567 -14.539968 -1.9392338 5.5166774 7.6783323 3.4894958 -13.459608 1.9217575 1.3272467 -0.92861724 2.5685804 -9.545434 -3.6985312 9.506683 -17.322227 -0.48248306 -0.10435288 -12.80795 -2.8580942 16.996761 -4.755514 -5.856379 11.504399 -10.636168 8.919177 -33.215366 4.5011177 -8.778551 1.2637138 -12.018167 13.233636 1.2731907 4.953841 -10.774338 -10.116662 2.0299377 2.585045 21.638323 1.0967907 -8.721699 2.4120262 -0.37159032 -4.1408496 6.736224 -4.9735656 5.863589 5.5428915 6.1194034 -4.1749954 -6.9165745 13.297816 9.822559 -2.308056 -1.9646487 1.7032486 2.3504453 -5.02499 9.577869 -14.640017 -11.141743 -6.989402 3.4249594 -10.1127205 0.08013788 -9.054384 11.611138 -0.8749343 -0.9839387 -11.419805 13.083886 -6.5034866 -9.704406 -7.948032 3.697904 5.32755 2.6042027 20.669409 -8.60641 -10.176707 13.740266 -6.4909787 -9.2999935 -3.219261 -6.4071517 -4.9472003 16.050364 7.825118 4.2566633 -3.3868558 11.026511 9.73542 15.483163 5.297357 12.4547205 -0.89098394 8.480859 -15.294194 9.459721 -1.3579011 7.205918 10.483372	1-palmityl-2-acetyl-3-stearoyl-sn-glycerol is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and stearoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and an octadecanoic acid.
4601	-2.1394854 6.056026 -3.2114556 -3.1682081 1.6497941 -4.024367 -6.77781 2.946421 -6.5511327 3.3780615 5.153856 -4.878205 0.85195535 6.6525865 4.312425 -1.8318355 0.92084 -0.120844096 -8.998223 3.7083044 -4.089712 -0.8797516 0.023513071 -6.4124846 0.23417476 0.78497434 -2.025631 7.183288 -0.15659697 -7.4666576 -0.03131202 -0.8485511 -0.41712746 3.7640903 1.6850667 3.9522884 1.3476905 5.3647 -2.3484995 -1.0527184 -3.3027565 1.7688864 3.8891764 -4.8658185 -3.890328 -1.8575537 6.0536604 -3.9121675 0.1492059 3.2318568 5.918946 -2.4667706 3.0131986 0.29928625 -2.4254684 -2.5955443 -0.48952422 -4.90095 -4.352057 -0.50089014 -4.194081 0.9693172 1.7407467 5.091914 -1.703448 3.0497816 -2.4582791 -2.5964897 -1.3013413 1.2325699 -1.6239113 4.8077335 -2.741142 2.1495337 -2.3180537 0.60462976 -2.5221593 5.2669806 5.1178727 5.8919435 1.1175337 -0.83910614 1.8072749 -0.14515924 -2.4729335 -1.8138163 4.40181 -1.5896515 7.6341243 -0.688217 -1.3841101 -4.878978 -0.65428793 0.9228837 0.28335905 2.038617 -2.1306593 0.18166736 -2.5922565 -0.07935673 -2.5915031 -3.8237948 -2.969263 -2.3455982 1.3348124 2.5527174 0.2246918 -5.3580933 0.43287024 1.7726877 -4.261809 -5.1200705 -6.9151835 -4.044522 5.394591 -3.1211677 3.7846947 4.1041384 -2.1865854 4.8818736 1.8497292 0.52193594 -4.59593 0.07468833 6.736346 -9.959594 5.361225 5.5972333 1.4180478 1.3330398 7.7596483 -0.8214825 -8.677222 3.4017498 4.4366636 2.8085613 -2.4157631 -4.3053885 1.1585243 2.0388718 -4.656455 1.5294017 -1.3303865 1.6347355 8.647036 -6.441238 0.8707298 1.7972559 -6.3443346 2.8808877 7.7104874 -6.0549655 -10.746385 3.3184588 -1.2388024 -1.5711297 2.069563 -0.2795496 2.1611156 -8.045234 -0.79030216 -1.1852589 -6.5099816 -2.707092 2.7664502 -1.5656316 9.28409 5.713136 -1.843097 0.14397301 1.0503154 -0.6418284 5.307165 1.341778 3.0378768 -6.0476284 5.792554 0.8967063 -9.36901 -2.7669594 7.1862717 0.5572805 -5.3076057 -0.7412803 4.143153 1.573009 -6.4509254 4.1363935 -3.4417582 0.39891028 6.29648 -0.23925409 -1.2636704 -2.4582956 -3.0500445 -3.9366465 1.6365159 0.21076104 -1.141227 1.2865177 2.02724 -7.2985005 1.7200218 1.0000503 3.215701 0.07337272 0.5740238 -1.616287 3.5234501 2.942188 -1.8301449 5.8102393 2.2541451 1.1375463 3.5033596 1.7007477 -3.0217266 5.361931 0.030768164 -2.656873 1.7446351 -7.1101284 -4.84085 -2.5444703 -8.070529 -0.099635385 5.055955 -1.2683442 0.06472877 -2.0629597 3.690606 8.980549 0.93307024 -1.8426616 -1.2968286 1.0534424 -3.341295 0.076009125 -0.08613191 -0.3585517 0.032492407 -2.6763911 -1.1043556 -0.15050228 -2.3135636 -1.9807765 2.2522001 0.07413281 -5.479229 3.094635 1.4314777 4.6299148 4.804035 -0.56616336 -3.2847612 -0.5386736 3.47884 -4.1459684 0.6761811 -4.5377765 -0.0063252747 0.4651627 -4.259261 1.7709557 -2.9677217 0.12196815 -1.5053499 -0.14140263 0.88622534 5.3620067 0.3842929 -3.3701136 1.5902447 6.116566 11.100751 -4.54051 1.1850413 3.3329089 0.063232705 -2.806353 -7.2724566 -7.95448 -5.398008 6.2088575 2.5181947 -1.0822886 5.803297 -1.5525565 4.2133923 0.30376735 1.1233414 2.1959767 5.8969994 -3.8579063 1.9596312 -6.1974077 1.3133851 3.211645 1.2256515 2.8735683	Orphenadrine is a tertiary amino compound which is the phenyl-o-tolylmethyl ether of 2-(dimethylamino)ethanol. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant, a muscarinic antagonist and an antidyskinesia agent. It is a tertiary amino compound and an ether.
24776445	-4.0191765 6.1251254 -5.0422144 -4.686198 3.5659976 -8.757824 -10.3154955 4.2098875 -3.741258 0.27233222 8.238186 -7.726723 -0.1932328 6.5547934 5.1716876 -2.8328824 1.6099536 0.6676647 -13.0808325 6.042181 -9.1352625 -3.0822797 1.2800763 -8.02786 1.4816061 -1.7408061 -1.841283 7.3560867 -3.3698237 -6.367208 -2.9547594 -2.4127574 5.39519 7.040709 -1.9187505 8.608074 3.6897774 3.730143 0.9569154 -0.65365195 -3.868199 1.220727 2.6500704 -4.9332795 -4.3566837 -4.240762 11.313359 -7.9852915 -2.758475 6.0407977 8.114405 2.1880877 8.015534 5.782867 -1.0294745 1.8741083 -5.8448095 -4.5078607 -7.8367205 -0.91224813 1.4243392 1.2284976 0.23323025 1.8861765 -5.5091953 3.7037983 1.497268 3.5450373 -2.562194 5.300741 2.426092 4.1036944 -2.7446241 -0.79404736 -4.4074507 -1.0475038 -5.6930895 7.2867117 11.741423 12.116835 3.5872927 -4.7830987 0.81337017 1.5483694 -2.5106983 -1.8216009 -1.6749226 -0.63242924 9.757869 -1.4820523 -2.9284642 -8.693939 -2.4338262 3.9932673 0.7034374 2.7078424 1.4549804 -0.6988812 -9.477103 2.050923 -3.8580794 -3.5349557 -8.807926 -2.3785486 4.791146 0.24971227 -1.1842816 -5.609533 1.6708856 3.1596572 -6.996818 -6.049164 -4.328751 -4.551113 5.479933 -3.516346 5.785582 4.162269 -1.2453221 9.004272 4.320334 -5.999408 -6.3960257 -3.918303 10.630808 -5.1568646 9.459005 4.5999465 0.78928787 1.5401722 7.291623 -1.7191862 -9.579395 5.983185 7.721794 3.9606657 -2.1115851 -8.013656 2.2654152 6.9132695 -1.911428 -2.0073235 -0.9630524 2.1055999 11.104402 -9.664592 -4.831269 3.8417435 -8.922185 -0.2075926 12.222596 -7.719079 -10.365937 1.3050725 0.27891207 -2.4498262 5.2416277 -2.3460116 -1.2348616 -8.640185 0.14748621 -2.428078 -8.637999 -0.5556511 5.9514422 -6.199872 13.751543 4.4391 -5.5160556 -5.1445117 -1.0053257 -2.9684381 9.882359 -2.446759 5.2717214 -5.3752604 5.4098063 -0.9997234 -6.1228814 0.02766338 9.172098 2.2735314 -5.2957387 -1.9091372 6.275887 2.773726 -9.874033 5.708615 -2.3017466 -0.09963007 12.40103 -1.4255149 -0.19022527 -2.371222 -6.8912773 -6.1279907 4.031255 -2.2542505 -1.809912 -2.960025 1.8080227 -14.864332 4.0457206 4.714328 0.17685045 4.4649463 -0.61538357 -2.4318092 8.889209 3.5722983 -4.9757085 10.971139 4.026047 4.337442 7.9744515 2.6089268 -3.958814 1.5398877 -4.7725377 -2.5644536 3.651308 -12.4162 -10.805101 -3.9192557 -6.1998444 0.6675084 9.228231 -6.764918 4.289416 -3.789185 1.8724403 13.807745 3.1272378 -2.934682 -2.397375 2.495647 -0.4727255 1.2457368 0.0011405703 1.8387916 0.6984022 -8.054164 -4.605396 2.3507495 -3.3729968 -3.277467 9.7545805 0.02304169 -8.016802 0.8118802 2.9163375 7.939812 7.409041 -2.9385495 -9.278766 -1.3563509 6.153525 -2.8327272 2.429807 -9.112222 0.3250981 -2.9885955 -5.1532326 6.6479383 -8.794888 -3.038315 -3.0318103 3.3331997 1.214468 6.464818 3.7906163 -4.196179 3.2150323 13.1148 14.748602 -9.275663 3.6528823 7.1056995 -0.26988822 -0.72518367 -12.367913 -9.293482 -4.6382737 10.4422865 5.9445395 -2.5768337 6.7870464 -2.5445895 6.127574 -3.282806 5.4628057 1.3727605 6.1185484 -6.551488 3.9045544 -3.645888 2.1533136 4.415446 0.99145997 4.364278	Vismodegib is a benzamide obtained by formal condensation between the carboxy group of 2-chloro-4-(methylsulfonyl)benzoic acid and the anilino group of 4-chloro-3-(pyridin-2-yl)aniline. Used for the treatment metastatic basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist, a Hedgehog signaling pathway inhibitor and a teratogenic agent. It is a sulfone, a member of benzamides, a member of pyridines and a member of monochlorobenzenes.
4298878	0.98965347 1.2674716 0.7062026 -2.4251294 -2.8308375 -3.6312292 -0.6649826 1.0114053 -1.8733842 1.4946417 2.0958722 -3.2128947 0.7991375 -1.7400596 -1.3302226 -1.906837 -0.77919436 -0.7146407 -2.2563765 1.1151922 -3.0463378 -2.8653026 -0.7911754 -2.9305685 -1.7039196 0.18994871 1.5013775 2.991625 -1.922307 -2.6063337 -0.7847073 -3.3276663 -1.0355897 2.2741134 2.2787373 1.5147823 -0.80858463 1.6123986 0.10944833 3.9853172 -1.3210944 -0.052515656 0.06777095 -0.7064175 -2.2550004 -0.06290965 0.17991407 0.4613527 -0.89819825 1.7967025 3.5747766 0.1566142 0.8435045 2.2405198 1.4815927 0.09639513 0.883002 -0.63736224 -0.8299455 -0.572185 -0.2900092 -2.3630354 0.71406 2.7123454 -1.1854556 1.7929786 2.4014025 0.8459105 0.8984757 0.5031982 0.4202745 2.4443424 -3.559782 -1.3492697 -1.6985304 -1.4329652 -2.3945544 0.26430744 0.023939215 1.6479269 -1.7808797 -1.0756702 -1.1401498 1.8477792 1.7700013 -2.1376362 -0.5068757 0.86017895 2.0436847 0.43675718 0.037232272 0.77307516 -0.7630158 1.5993863 -0.97043425 2.1639674 1.0778685 0.33619475 -1.6050386 -0.6127757 1.2717303 -1.0016258 -1.6035154 -1.2027624 -1.3319943 -0.86175835 -1.4841471 -0.73439 -1.0608898 1.9927723 -0.351484 -2.0069501 -2.6907012 0.20153324 1.1221439 0.3894184 1.3881112 1.906993 1.3838009 1.7043271 1.4165504 -0.8400264 -1.1871836 -0.48832518 0.30748254 -1.9565685 3.6842136 3.0375555 0.49279517 0.10008606 3.8819125 -0.40227014 -3.601204 2.4314651 1.8042995 0.39234695 0.45416975 0.4710076 4.3651 0.25067452 -0.8729842 -0.37696594 -1.916116 1.8222322 2.8306446 -4.28285 -0.31653705 1.1922296 0.31862342 0.53562546 -1.1678231 -0.17463258 -3.37304 -0.06315395 1.3732985 -0.8150977 2.44731 1.1618139 1.8858374 -0.7213584 -3.5265148 0.881 -0.37979987 -2.717016 0.026778596 -2.632023 3.225895 2.426902 -3.081888 0.1376848 -0.5175662 3.192942 0.3769753 1.371517 -1.0642276 -1.131233 2.8183327 4.013182 -1.2931063 -4.5489907 2.0319135 0.074713394 -2.3647957 0.9776395 1.0620545 -0.48440367 -2.734451 1.4900002 0.94121146 2.2158577 1.8663082 3.677225 0.7610669 -0.6222782 -0.96585476 -0.39252234 2.71191 1.1557871 0.110804856 -0.13895294 -2.1408253 -0.60769486 1.260153 3.181729 -1.0934637 -0.7421386 2.2365265 0.6349031 1.9471636 2.194775 0.14768885 -1.0015062 0.30336803 -0.34188288 1.7680373 0.549915 -1.9504224 -1.4699852 1.3489481 0.5554843 -0.15485099 1.16044 -2.4868364 1.4950261 -4.3892355 0.7573549 -0.57926196 1.3721294 -2.4190295 1.460218 0.96002245 1.7090901 -1.8118323 -1.4211231 2.4014626 0.1668657 1.8377568 -1.3356386 -0.79710555 -0.3959669 0.2456815 1.0292585 0.7259183 -0.5115505 0.806598 -1.473672 -0.33885556 0.60481197 -2.120011 -0.5263456 2.2611828 0.94109285 -0.83590865 0.4640566 -0.8148252 -0.11485124 1.1020011 -0.29068726 0.6654721 -0.2124775 1.1146138 -1.6536704 -0.6304598 -1.1736195 0.37127924 1.5784534 0.37785953 0.654351 2.0297503 -1.1300641 0.30847648 -1.38712 1.429529 1.8803089 1.3700637 -0.8896603 0.9318786 -0.034209043 -0.4248736 -0.82074076 -2.3246293 1.1395862 -0.20357749 0.45924062 1.823665 0.22864603 0.377362 -0.11564165 0.84722936 0.26309305 4.5759892 0.82415384 1.4687964 -2.739547 -1.0332631 -3.1906328 -0.6025161 -0.08402337 1.2877874 1.5419636	3-methyl-2-oxovalerate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.
47759	0.22233167 4.3168244 -2.3035033 -1.7905898 -2.1233127 -2.4242127 -1.4678087 1.8876175 -3.9016736 3.4542363 7.686573 -5.722345 2.0039124 4.0446043 4.691777 -3.8361676 4.227083 -0.4569018 -10.936369 3.7602649 -3.2458887 -5.365604 -1.0761292 -4.809604 -2.558829 1.6727846 -2.0423226 9.400086 -0.39585 -9.885772 1.2913371 -2.2440677 -1.0469842 7.542425 5.5805783 2.563401 -1.6090503 8.237594 1.3457625 -0.403682 -3.3287797 1.9741404 3.4543161 -7.1859055 -2.3217337 -2.3315902 4.1294107 -4.598387 1.2332646 2.8656752 7.363044 -3.333354 5.2697005 3.9909482 2.7607262 2.8239336 -0.7381614 -2.5333261 -2.5451107 -1.6089717 -2.3423119 -2.3206315 -0.9829853 10.467713 -3.325538 1.8791549 2.3372066 -1.9216527 -0.33005252 1.2385976 -1.6080347 0.54986095 -6.113519 1.847305 -1.3818407 -0.5111766 -3.8845122 6.1790495 5.6114798 5.9012175 -1.9310795 -0.76306015 -1.0478852 4.452795 2.6345859 -3.095951 0.6051618 -1.8290344 9.054365 -2.2651014 -0.015629072 -1.124757 -1.5870893 0.52283967 -0.2698538 2.2726088 2.337299 -0.58275527 0.7763123 -0.74826145 1.5832518 -6.2906227 -3.0231192 -0.6205548 -1.2658452 4.172345 0.07186051 -6.289262 -0.9667861 5.4304404 -5.5363617 0.50023293 -5.9819465 -2.372759 3.5094802 -0.28544465 0.94307524 2.4679685 1.5207322 6.203668 3.4708226 0.98444325 -2.111534 -0.3009177 6.2501755 -12.479876 9.162846 5.918917 -0.17511374 6.271935 7.3744397 -2.9941378 -10.161174 6.0657783 7.2585654 5.3168807 0.46541145 -0.6541795 6.5610595 4.5798345 -4.8775826 0.94076556 -2.6719887 2.1565588 7.5119867 -8.367686 -3.0070906 3.692463 -5.055105 0.8645803 2.7342684 -3.415826 -9.764573 3.3195379 -1.6035837 -0.7303883 3.0300002 0.9957179 5.205591 -6.5761194 -5.828996 1.1837344 -5.3852797 -2.7221708 1.7231488 -2.651887 11.026587 10.064431 -6.3345046 0.7386323 2.9985213 5.8108125 3.0605145 3.0308135 1.2695554 -3.6892855 5.085764 4.206228 -7.319251 -2.5410283 2.706814 0.84294975 -6.878418 -0.3791104 3.222963 1.2735898 -9.54104 6.0112534 -1.0025644 2.3941648 5.517489 3.7753162 1.5901299 -1.5466465 1.4488298 -3.361322 5.0878882 0.7235725 1.999203 2.492381 0.7734034 -4.1813073 3.0861404 4.5493712 0.87794995 -1.1107206 1.5980269 0.15274808 1.437793 4.028375 -3.1792076 3.3993711 3.3682528 -4.5389466 6.3906507 2.8060827 -3.0241203 3.6330767 2.0652957 2.805199 2.4571624 -4.044024 -5.701915 0.07852005 -7.851874 -1.7189252 3.0635598 -1.3612899 -0.16606796 0.92606544 6.0154448 7.9236603 -0.854967 -3.7114444 0.6070604 4.042287 0.47965097 -0.26025987 -3.3498392 -2.6107092 0.64260817 -1.2504472 -1.8891147 0.15674637 -4.064324 -3.0088553 3.7299747 1.3709944 -6.2219124 -0.37852448 2.3186812 2.4107742 4.377796 1.392669 -1.5724121 0.87035817 4.455491 -4.367092 0.2592909 -4.8424 0.09872612 -1.7447493 -4.4969225 -1.2685515 -1.6143093 0.053246215 0.6148903 -0.8203134 4.547849 2.1441936 -0.1638371 -4.248476 3.46057 9.311387 7.958428 -4.289917 -0.579522 3.6287093 1.1745883 -4.8038135 -10.504078 -5.1408916 -5.3094635 5.0482397 4.118918 -0.8839511 3.0898418 -1.0654675 5.8592525 2.8629954 6.2668366 0.41712967 8.516544 -2.3710232 2.5209901 -8.29904 2.2070532 0.9932678 4.3102193 3.6522124	Furathiocarb is a carbamate ester and a member of 1-benzofurans. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical.
64968	5.3710556 13.576302 -2.2273133 1.434668 2.0527422 -13.253638 2.9230409 9.869319 10.235561 2.9817538 6.1906447 -6.931122 -1.9503486 13.070198 1.3774627 -1.9272479 6.3183374 0.40801337 -20.013794 11.534545 -7.627916 -10.761829 -11.012088 -3.158983 -8.939487 0.055150107 -1.1595919 9.570878 -2.7804835 -6.6206803 -1.1834646 1.9543439 4.3568735 7.0244493 12.091136 3.3705997 3.2750077 7.5344343 -3.3738625 -4.361784 -4.866626 6.0992465 -1.0216877 -6.586821 -9.071702 1.8754162 4.6143146 0.025310561 1.6729842 1.3688515 10.754691 -5.033557 4.931172 6.271222 8.673008 -5.007069 -3.1122 -3.345633 -8.511804 -4.995713 2.2736635 -2.4304764 5.539794 9.780755 -4.466794 0.8118067 0.45807928 3.7292657 5.5731125 -0.9968946 2.4111571 4.873151 -11.9804535 4.568499 1.3398604 -0.7223866 -11.899765 8.502656 4.5476446 4.028414 -2.6873655 -7.4208517 1.430535 2.5642755 -4.209322 -1.8499268 10.640672 2.6052358 8.4458475 -7.189875 -3.115861 -0.43127805 3.9554217 0.7427951 -5.935782 1.8851542 9.736581 -2.6798954 4.448552 -1.5941433 5.057173 2.3578134 -11.782272 -2.3604312 3.9095862 -1.3283548 2.3934076 -3.05086 3.0687292 10.495634 -8.630525 -2.6100166 -0.80061805 -0.30819798 10.773524 -2.7310011 -0.8090737 -1.7965429 7.464915 4.784315 8.8425 0.9792416 -18.484867 -1.3052453 6.441145 -12.212216 14.7131605 7.157713 -1.6140925 10.673769 5.4056606 3.4466558 -13.694423 10.414922 18.914333 0.5825869 12.6902275 2.0362413 12.0200615 13.030151 1.3205955 -2.103637 -1.4481971 6.5824556 16.550922 -7.02053 -3.3661463 16.61218 -11.0413885 2.366454 10.151205 3.1456168 -19.139296 -1.1004423 -2.329582 4.909763 13.7572365 11.434208 9.609753 -6.2686224 -7.470635 0.11697213 -18.587564 -1.0112348 2.442618 -8.21512 18.852304 5.0242085 -9.361249 -4.1328034 5.9887133 6.306181 9.41771 -4.8128853 -1.9669428 -3.7297518 14.46894 6.2604704 6.068518 5.5793576 -3.7990618 0.5784738 -4.0828414 -0.704617 6.3140106 -2.125464 1.8947906 -3.3766825 0.5593389 -4.1793823 7.0679793 6.887187 3.4847465 -2.9574883 -3.6969056 7.0779867 2.887641 -4.3402348 -6.2244887 0.62760675 -5.2817674 -6.008361 7.5187244 8.241738 6.902775 4.931191 -0.07743465 -3.6977642 5.7110977 8.977448 5.036006 2.0264392 -3.7071228 3.9288568 -1.5123535 3.797766 -0.11523512 5.5003433 5.921456 -3.3040626 -6.0343585 -7.9108596 -3.7680283 3.8179348 -5.5906086 -9.170618 -4.4988656 -1.5574542 1.2285236 -4.2829785 1.2728946 6.502054 -0.02957479 2.0044591 -5.508492 -2.1914697 8.239496 -2.3885393 -3.7730856 -4.6847224 1.6569691 -4.3309865 -3.8480046 -2.054231 6.702807 -2.6463525 0.35821342 -3.11215 -0.050012127 -1.7599541 4.787335 4.3378468 1.9029431 1.2388295 0.6227796 6.297067 -0.8131442 -12.099285 -3.7172816 0.6548247 -3.2238193 -2.8229265 -3.7101212 0.6548628 0.86092556 -3.9281504 3.4353452 -1.6595734 0.4933935 -2.1979692 2.1783895 4.1110497 4.6850295 -7.1703115 11.58025 6.108176 0.44684497 -9.648603 -0.066244185 1.6977702 3.002423 -7.4301605 -6.544823 0.8840469 4.0312257 -11.012048 -1.0625143 -3.7027724 5.3442597 -1.2764198 0.23110579 -7.4392056 10.957355 -5.416149 0.30844557 -7.4570165 -5.251192 2.5865285 3.1991506 5.902362	DTTP is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a thymidine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTTP(3-).
92886	2.9185371 1.6110448 0.008250233 -0.6285497 -1.482217 -1.2808564 -1.2305973 0.05775086 0.3371193 1.7054203 0.7924713 -1.1535137 -1.8326358 2.6913924 -0.43529916 1.9097137 3.1164 -0.86799693 -3.0124013 2.3963115 -1.9995776 -2.248528 -3.0005023 -0.51478547 -2.4594986 0.87359405 0.9641715 4.057902 0.94716394 -0.20625335 1.1006701 0.72684646 0.22899239 2.0677123 4.7437053 -0.76565415 -0.32492614 0.69874185 -0.335387 -0.1942647 -4.0356545 0.6557596 3.348036 1.1917037 0.030811056 0.7478703 1.364516 -0.076913096 -1.6629825 2.4280112 1.8812953 -0.6194821 0.58292556 -0.6583484 0.822304 1.8701501 0.5795264 3.2619867 -1.0302145 0.0160544 2.3399901 -2.2191687 -0.037683085 2.687799 -0.6952644 -0.615127 0.09837885 1.5988252 0.39504576 -2.7392294 -0.6166847 1.3400626 -0.9434443 -0.1332291 1.7667233 -1.9863884 -1.2229578 4.6448374 1.2404773 1.0387676 -2.590311 -2.6207511 -0.60499036 2.3429122 2.2484307 -2.5828278 1.9417541 -1.520006 3.965247 -1.5804039 1.0620168 -1.7130656 -0.6475464 0.9876549 -0.7608326 1.9089584 0.023962341 -0.6787255 -1.1648061 -0.88493353 1.030778 -1.860697 -3.492181 -0.5724201 3.200254 1.2170266 -2.8475327 -0.437233 -1.3135846 1.816239 -1.9949874 0.111096874 2.9180696 0.6449072 3.6147277 -3.0781834 -0.67455345 0.7528918 2.8614905 2.1464586 0.20682682 0.3613025 -2.3093224 -1.3578936 1.5202066 -3.3939288 2.2775438 1.3234829 -2.2281013 2.3888173 0.32395786 1.9233968 -5.2899137 2.599762 4.67507 0.7808833 2.625036 0.21560568 2.195613 3.2612245 -0.8726347 0.0878676 0.51558584 1.6259477 1.6745276 -0.46074557 -2.854596 4.3942347 -1.1614211 1.443107 -0.0047440827 1.4740529 -1.8862395 0.507354 0.6933632 0.029464707 3.3243785 1.5868607 3.112667 -1.9398367 -3.6639993 -0.3924416 -3.4689336 -0.6719326 -2.7999375 -1.9583584 4.7198696 1.5807297 -1.1357119 -1.2873315 -0.68238825 1.1867585 1.5532908 -0.60674196 -0.8362563 0.43746102 0.3400057 2.463914 -1.3741038 1.3024168 0.05426906 0.6404956 -2.7668614 1.2994856 1.4170845 -0.69941586 1.9335585 -2.3964207 -0.6291802 0.6078571 2.4359367 2.5570967 2.4957652 -1.5700744 -0.6852821 2.584458 0.9152538 0.2227013 0.42612275 1.6521837 2.3422325 0.36897308 1.8669395 2.4886487 2.0640645 1.8535206 0.40562612 -0.0393482 -0.58579344 3.3525202 1.5457585 -0.3806013 -2.1770065 -0.041898403 0.94181126 1.4364924 -0.10005472 -2.8712058 -0.66735816 -0.23281282 1.6340241 -1.1296754 -0.5528669 0.39590588 0.7750011 -2.239266 -2.0957868 -0.017387033 -0.11848141 0.49715623 -0.92275155 -1.6242708 1.6588994 1.3992666 -0.33744806 1.1273601 1.682606 0.52512306 -0.13474771 -2.4425807 -2.6073833 -1.3091134 -1.6923608 1.636759 -0.56198096 0.55761147 0.40270492 0.95502764 -1.2657657 -1.0556283 1.818759 0.66721565 -0.10140233 1.5320927 0.6902992 2.7410035 1.2513603 -2.605476 -1.019032 -0.17221257 -3.3272862 0.47787005 -0.82327634 0.5118176 -1.2316272 -1.3167974 1.0440866 -1.0671732 3.2716806 1.679073 -0.158967 0.61681825 -0.8927033 0.07709671 3.2480266 0.12435624 -1.492604 -2.7651496 -0.64974684 -1.5145092 -1.0306852 -2.4023974 -0.12820208 -0.37409878 0.28209358 -3.868295 -2.4519622 -2.564684 2.3128633 1.1138225 0.062075384 -1.6761435 4.282296 0.3061669 -0.40736878 -4.5877166 0.35753447 -1.2715629 0.21510279 2.4929483	Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.
135468721	-0.7567315 4.2600603 -2.8928733 -1.2679316 -1.3132585 -4.4520664 -4.154872 4.1046653 -2.8873088 2.5621643 6.8510127 -8.662334 1.8282866 7.596411 3.850312 -4.780208 3.1241372 0.16962531 -10.330655 5.165058 -6.365449 -4.527242 -0.6832285 -6.3612237 -0.71857584 0.3625082 -1.7982731 5.430045 -1.7929239 -7.8815064 -1.3578309 -2.5026314 1.6224872 6.392087 3.7165127 4.4106135 0.5344205 5.6894073 3.1114311 0.26014912 -0.5479721 -0.13662511 -1.3854414 -6.966324 -0.32051396 0.22099592 6.46105 -3.2206354 -0.18751234 4.546121 8.382775 -1.5311605 2.788128 6.2523174 -0.23030637 -1.3088995 -1.765839 -7.284713 -3.9935367 0.23595825 -2.6532087 -0.89126146 -0.9978828 3.8934646 -2.2091706 3.894367 1.0941052 1.9501117 -0.028309323 2.441429 0.7363194 -1.5362 -3.3894138 0.2078134 -2.763279 -1.9319756 -4.2999263 7.829739 7.955343 7.0420027 0.026382536 -4.442181 2.2214694 3.7158835 1.1595275 -1.1772463 1.7329274 0.15781862 7.342939 -3.6660566 -0.505683 -2.547033 -0.9006547 -0.64950097 -0.12362677 1.5912633 2.9133883 -1.9513237 -1.770552 0.5391089 -2.9624145 -5.471262 -5.618445 -1.0458726 3.2013016 1.4783275 3.7259893 -3.598387 -0.90553874 3.478695 -4.9232388 -0.79117125 -5.5306053 -1.3667613 5.6230097 -0.5077947 1.55946 1.8579654 3.4167414 7.5607767 4.751274 -1.5947244 -6.6465397 -4.083977 6.747106 -7.824126 7.852119 6.004398 -0.3239752 4.133954 9.065179 -2.3147583 -9.9689865 4.958619 10.134165 4.356272 0.8108615 -4.171867 4.221726 7.5048223 -3.1622853 -0.8306564 -1.615488 5.1097054 9.125319 -4.2649794 -0.6773186 3.092256 -3.8000474 0.37668252 6.098517 -2.5478635 -13.849048 1.9094617 -3.6111379 -1.9768517 6.1801844 0.5579031 1.611162 -7.5895715 -2.1879418 0.8099237 -5.595136 -2.2577243 8.5116005 -5.4548216 9.663176 6.4383574 -5.3224325 -0.18545915 1.052386 2.0072424 6.012679 -0.14682539 2.6269083 -1.9703902 6.594803 1.4558265 -3.955965 0.919878 4.8184586 -0.33240643 -6.649422 -1.5435566 3.373218 -1.7662925 -8.261377 6.9336147 0.62627304 -0.42005002 6.2931266 2.0939019 -0.31769595 0.7815421 -3.384508 -1.7674615 4.2477026 -0.34176886 -1.0961801 -0.061479278 -0.2324333 -8.341434 0.7988971 3.6724894 -0.4878205 1.103707 1.3730766 -2.7018309 3.14239 3.7026598 -2.9874725 8.157292 5.74085 1.0029514 7.770806 2.0682046 -2.1064098 4.4721813 -1.7232573 -1.5654078 0.14616328 -7.6266685 -6.3866253 -1.4645531 -8.292511 0.18209846 6.20459 -4.5681553 2.8396413 -4.652879 3.0717883 8.501518 2.0554504 -3.5760684 -0.8607274 1.242635 -0.28069174 0.8967905 1.4366853 0.10985868 1.7891344 -6.261447 -4.2482553 0.90976894 -1.9646592 -4.6073623 6.1629558 1.1408901 -6.3501425 2.1081154 4.5071864 2.844193 5.8221436 1.2467326 -3.6265748 -0.32914627 3.9456594 -4.4041543 1.7326374 -7.6350694 1.4595323 -2.7917192 -6.35855 3.168262 -4.9523487 1.5731734 0.06823909 -1.2311463 3.6674004 4.7537827 3.1788235 -2.228774 1.747993 7.6381693 9.101126 -4.249691 2.8549166 4.626134 2.7068784 -4.13426 -7.8556147 -5.7203565 -3.6235557 6.805843 4.841539 -1.4056084 2.6020906 -0.6689764 5.184229 1.5752844 1.7745634 1.0711617 7.3776946 -4.3420124 4.4670105 -4.665528 3.0075576 1.1663847 1.3817528 3.4231653	Celestin blue B(1+) is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carbamoyl and diethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'Celestin blue B'.
118987298	13.839402 28.00815 10.05814 -25.44606 5.2800384 -23.418827 -13.062775 22.020329 -17.03505 17.262821 28.790155 -25.791706 9.861562 -8.320942 -3.557282 -15.456953 3.958687 25.613712 -41.22341 2.1674435 -18.342607 -11.889177 -0.06466502 -45.42897 -16.463829 24.289673 1.5610877 38.762695 -24.358732 -24.111809 2.694358 -17.955029 -8.354714 22.842873 35.657288 22.821856 -13.577055 50.86235 -7.2228236 21.387562 -7.7322984 -29.241993 -7.1790867 -16.675611 -40.671356 3.042737 -5.5104437 13.103381 -5.161829 21.657894 32.879723 15.400176 24.854626 22.051836 20.974129 -29.627989 2.5932148 -4.086469 -3.4556375 -16.553623 -4.6762867 -41.200855 5.567342 51.794636 18.755156 3.592875 2.8542135 -8.235856 23.401312 -9.191054 2.5368176 -1.6331453 -24.3852 22.965729 -8.715906 6.4906945 -12.973191 28.357038 10.436924 10.058981 -24.362751 -4.6577134 2.7375412 27.222084 5.725595 -1.2710586 15.483251 14.903664 49.453285 -28.77249 8.61597 19.968424 27.59839 -6.402921 -3.204446 -3.5260763 13.165662 -3.9138663 24.666763 24.093267 23.860537 17.932343 -22.026478 -5.034734 -35.665413 16.435974 6.75676 -0.21107182 14.940345 37.216286 -18.709602 13.745831 -37.215546 -7.059302 5.1477737 3.2197433 -15.788009 14.841751 25.967209 33.36066 48.194023 11.182923 -22.171541 -1.6803811 22.076593 -64.48364 35.220055 48.53722 0.5349845 34.178127 44.10448 -25.003284 -19.288511 19.889448 35.246693 -11.895306 16.800837 12.034623 53.586163 7.766288 -23.581602 1.5004851 -0.5233331 18.584118 45.25126 -62.45938 -15.568376 46.439095 -37.656467 4.6181784 12.002485 1.0273758 -34.35783 9.847109 -17.826206 15.858482 23.314566 45.546825 62.22864 -9.00876 -45.16254 10.995129 -24.655437 -27.375135 31.36861 0.5739681 27.406218 36.57827 -24.175486 28.19511 20.056074 35.26366 -3.142257 4.5494475 -10.985841 -3.1616967 57.080387 19.239714 -39.595757 -42.789867 3.380326 6.492821 -19.070904 4.9803658 28.896765 18.166697 -6.075796 1.6701435 20.260275 30.013206 7.689718 53.78606 -5.1556315 -5.476998 0.8165699 8.00618 11.917144 23.625448 14.883675 7.5885057 -27.873926 -2.4216423 16.322983 14.910869 11.291056 -23.143646 3.0354035 -1.8226811 4.332958 6.587465 -17.01689 -1.6395569 19.012691 -35.128605 0.3633089 -4.164983 -19.720148 -7.9050922 42.264618 -13.132568 -15.981076 25.638243 -22.47337 21.381176 -71.112656 8.453387 -23.792133 2.9206152 -22.386675 24.884682 8.586621 12.695593 -18.873676 -22.084078 5.945057 1.9167502 49.363365 -4.1928773 -22.487265 -5.106666 -3.6008034 -7.470191 13.100539 -13.319351 14.363338 12.555655 3.7789154 -8.593175 -12.663121 35.07584 25.583944 -2.9522028 -3.042045 3.9826415 8.791208 -11.05241 26.224771 -32.555332 -25.94988 -14.3660965 10.064227 -22.635204 -3.3497329 -17.91845 25.400629 -1.3746312 5.714355 -21.148993 29.7179 -16.547634 -18.697418 -11.116683 7.101448 3.7779076 8.979345 52.261875 -15.320731 -22.026398 29.298252 -13.9330635 -16.570316 -0.6271109 -16.646292 -6.9920764 34.717308 16.279318 8.066482 -13.577787 26.12817 20.796265 31.226723 6.4301844 25.814596 -5.7797527 18.479445 -23.407856 14.812912 1.8465576 13.736757 20.674759	Tetraoctadec-11-enoyl cardiolipin is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as octadec-11-enoyl. It has a role as a Mycoplasma genitalium metabolite.
16722149	-1.5135412 6.707273 -3.8837247 -6.3993354 6.087949 -6.700432 -12.671422 4.7729034 -4.107315 1.146242 8.0314665 -8.415105 0.9521165 5.6173015 1.4136881 -3.6312277 5.61351 2.3189673 -17.869278 6.5910587 -7.1367817 -4.825696 -1.0116521 -11.298386 -0.88932586 2.301405 0.20078245 8.61443 -3.3641036 -7.9569354 0.9176892 -2.6099331 5.403527 8.883597 1.8487513 6.825235 2.3829892 8.984207 2.5115333 -0.6698343 -4.519435 -0.89739597 -1.1332161 -7.4160566 -4.701688 -3.4619777 7.595383 -4.908618 -0.62606186 6.271783 8.864654 2.5805678 7.6619573 7.4228787 -1.2361038 -1.8463672 -0.36301854 -4.4971776 -6.080056 -5.424535 -0.66958386 -0.92525315 1.7920043 6.2528963 -0.18339972 2.6687028 2.2470062 1.2336541 -0.95561355 5.793377 2.0329401 3.6971178 -5.18232 0.83037984 -7.8720193 1.2450854 -3.9784102 7.1905355 11.831315 11.328951 -0.32121944 -5.004836 -1.544832 6.554632 -0.46420473 -1.8197751 0.8493328 0.48502174 15.153823 -3.0829213 -5.4653587 -6.263514 -1.4590107 2.5158412 2.9776068 2.601394 2.8956583 -1.147594 -5.6162796 6.442668 2.207447 -2.600974 -7.0741167 -2.270724 -0.591318 2.0740507 2.9795816 -4.055175 0.681452 7.9980116 -7.1935287 -2.2623405 -6.454998 -3.255718 6.466484 -6.1072607 2.4197679 5.4943566 2.0375822 10.298218 9.232452 -6.965901 -8.691233 -1.5510659 11.10039 -9.906989 13.170521 8.645002 -0.12246381 4.960198 10.472487 -3.4522886 -11.263874 7.953465 13.309138 3.8000283 -3.0593061 -5.947045 8.479723 8.566348 -2.9621499 -1.7682303 2.1865895 5.387324 11.540761 -15.623368 -7.9451504 8.023935 -13.534085 2.0405986 10.187793 -3.2657504 -11.595104 3.9018357 -2.7982996 -0.13853621 9.018699 4.607505 4.1052694 -8.211174 -4.719793 -1.8096654 -9.496362 -4.178412 9.071808 -8.218753 13.429643 6.943312 -4.9158654 -2.6642437 -2.2104368 -0.7736716 10.835723 -5.673733 6.2133827 -6.6172185 8.7994 -0.58798647 -10.481949 -3.611698 9.341104 0.6529645 -3.3450286 -2.3443084 10.284717 2.3735335 -9.0772085 4.669885 -0.1351961 3.5083945 13.864776 0.646647 -3.523167 -3.7648478 -6.0957236 -3.892361 0.26399234 0.2608885 1.9351039 -2.8339736 2.6569157 -9.937267 3.8435323 2.2152565 -2.5560768 0.8405538 -2.8710113 -1.0664201 6.7300096 2.6983404 -6.0447307 12.239025 5.5668745 1.842556 9.51766 3.9936218 -6.8899903 4.0239573 -1.3676765 -0.9727281 5.6182804 -7.6579337 -11.200462 -2.6823192 -12.549563 2.083342 6.4275436 -6.544427 1.4907417 -2.3449435 -0.6538446 13.249712 -0.97260404 -6.5293984 -2.8527014 5.0584393 2.9502656 2.5705423 1.6015092 1.303828 4.090655 -8.049391 -2.1266544 1.6663384 1.2854007 -1.4681892 8.960008 -0.12307322 -6.840087 5.39449 4.7088017 6.4367337 10.38261 -1.553228 -8.610291 -2.324514 7.911852 -9.328171 2.9787486 -10.648252 -1.314662 -4.9061146 -6.141767 3.7960913 -5.1547976 -1.5377586 -0.23535667 1.6036044 4.7522616 1.8520074 3.3644724 -2.4512691 5.172353 12.120412 16.198612 -4.9036646 2.0052457 6.1793656 2.2798223 -0.79656976 -11.594709 -9.943244 -7.583889 6.447135 8.83951 -1.2751921 4.565761 -3.3994377 5.5932827 -2.610886 7.249697 3.03914 10.603027 -4.1696777 4.9657073 -9.362803 2.8137903 5.8001294 1.4399067 6.823698	Linkable pelitinib analogue is an analogue of pelitinib where the 4-(dimethylamino)but-2-enoyl group is replaced by 6-aminohexanoyl. It is an aminoquinoline, a monocarboxylic acid amide, a nitrile, an organofluorine compound and an organochlorine compound. It derives from a pelitinib.
5280834	-1.4202242 4.247492 -4.8389053 -16.296099 -7.5547395 -5.957641 -9.436049 7.1105022 -8.767701 14.087017 14.072379 -11.557991 12.886161 10.126863 9.6041565 -12.678981 9.380689 1.8168406 -24.946575 -9.88064 1.4023513 -9.347253 -5.1353207 -18.922432 -5.58942 -2.9678051 4.951789 31.828737 -9.319217 -11.374539 -2.2566028 -1.6299006 6.381967 4.1499305 15.422839 9.820464 -0.41977248 8.810154 1.2142477 -0.3341178 10.492055 -6.016647 0.30732882 -15.226187 -13.432453 3.317566 2.7472584 1.0489991 -1.5226845 10.800176 14.244192 -6.538694 16.265219 16.85395 7.8256974 -4.6550317 -7.829835 -7.460469 -3.778996 -12.217999 7.2194567 -11.66269 -0.04245779 19.651741 -7.224399 5.929586 4.685639 -6.37826 13.286148 2.0599155 9.328377 6.5769653 -18.693338 4.5260286 -6.5186005 0.67425716 -12.879844 7.825436 10.552001 -5.6926656 -10.664868 -0.88424873 -5.2689223 7.3964825 3.4690924 -0.41285095 1.0370417 -6.9478183 15.282055 -4.4703894 -2.7884996 4.2822404 17.407938 2.2114096 1.9308001 0.12519723 9.314592 1.2433236 3.9123392 -3.311923 4.252749 -4.4854 -15.480507 -9.164389 -6.542005 10.0285225 -1.1971402 -5.740538 11.344153 6.528067 -6.6699677 3.418892 -21.689987 -3.8921587 -3.9401124 -8.669094 -6.083987 6.6450067 9.875885 23.116661 16.376183 2.832227 15.896257 7.163629 5.9521003 -28.999651 15.629549 16.816662 -4.4036236 15.39917 12.441743 -3.8611355 -18.95802 10.361649 18.003656 -2.2066708 -3.9736 4.4899693 32.107677 18.063713 -14.784707 0.06723134 -3.2118442 13.755806 13.032743 -43.217937 -5.405334 3.9168944 -26.724144 4.5035806 -7.140652 -3.2192605 -31.926506 13.723024 6.044528 -2.4616883 11.747765 20.079933 28.00115 -14.138765 -27.21575 6.8880434 -4.055487 -17.631933 9.053574 -2.6015158 5.4124904 20.906904 -12.824738 3.0682638 7.020196 17.694414 -0.32794487 7.032627 -8.707758 -6.610598 21.393112 16.079102 -13.9762125 -11.146806 4.106335 0.17338783 -15.667878 -2.9995978 17.679642 4.469826 -12.376851 2.7693257 0.39781752 5.744718 1.8201265 20.990366 7.6795435 -7.4304533 0.20885614 2.6101975 13.40806 0.34621704 4.9562497 8.232125 0.23548032 -2.26114 9.654027 9.555105 -2.4398937 -5.6436605 4.76423 -7.841593 7.533617 1.3754044 -13.051754 9.841861 1.6209284 -17.43565 9.990573 -4.6001034 4.357068 -0.568002 14.146199 -5.6243305 1.7913122 14.285419 -15.019918 8.004307 -25.593801 11.6810875 -3.4077513 4.0250177 -0.5302379 3.7364447 3.9876106 6.9813356 -8.0175495 -11.889581 5.5556173 3.5027986 4.7078056 -9.886159 -7.589177 -14.984032 -3.346218 5.166278 -0.5871539 -7.0519276 -4.4652185 6.478955 1.3206768 -0.5369829 -7.937944 17.579807 4.874734 0.5107839 3.0054305 2.0997205 1.6127341 -7.2140303 10.6623745 -12.764818 -5.425848 -7.5459614 -4.167755 -21.379684 -10.901366 2.487126 -1.8450189 12.811862 6.1184444 7.537572 8.105288 -2.2312384 -7.673542 -6.676514 7.8526835 11.267045 3.2013125 10.87144 1.0629053 5.8678203 9.189163 -1.3381047 -23.832315 15.564627 -14.7540245 -0.735286 13.898994 -3.6654272 0.24432872 -3.2598007 21.415058 14.162404 15.630498 8.506524 12.502849 4.159013 -0.03803945 -11.646116 5.4596996 7.6213794 5.6386857 5.6070704	2-methoxy-6-(all-trans-octaprenyl)phenol is a 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.
72193755	11.443299 26.134508 8.033519 -13.670895 6.233922 -28.231096 -9.392121 17.914742 -4.224901 19.766191 27.609266 -20.300007 1.6243222 7.502501 6.664052 -13.705032 7.842112 5.8208523 -40.70719 12.94489 -22.914753 -19.565718 -16.638578 -26.368526 -21.175724 13.501546 5.967331 27.685354 -13.332294 -20.17257 -0.3921113 -8.203337 -2.220655 19.304443 30.969376 15.542315 2.270921 29.21234 -2.0196228 11.15759 -12.076524 -11.205058 -5.928818 -9.201172 -25.793058 3.9355388 7.213555 1.9266669 -6.4119945 12.543191 30.21926 5.1585855 20.959238 15.507321 21.209143 -12.773441 2.748966 -1.0285699 -8.3052025 -16.214916 6.015487 -22.696234 8.823646 25.642542 2.313982 0.376399 9.134735 0.18758021 9.267546 -7.1158323 3.8269277 4.440244 -23.145699 10.604746 -3.689887 6.4114842 -19.93547 15.594583 10.351758 8.091323 -14.0882015 -9.929492 1.6571537 17.748222 4.9614725 -4.1539006 13.027188 8.892076 27.343103 -16.277487 -1.6300391 3.4147277 14.118569 -0.67409897 -9.419547 -0.39490682 13.618254 -1.0754586 8.528455 9.131533 14.528502 11.4136305 -15.9277935 -3.0882287 -11.1246395 2.9216218 0.235757 0.25557736 12.611987 29.362186 -23.585487 -2.236973 -22.928005 -6.538286 14.813581 1.7407398 -10.125778 7.5129824 21.14744 22.099926 33.564716 -1.224728 -22.954603 0.01359478 19.629507 -41.195477 36.444252 29.7182 -6.8018603 29.964012 23.991335 -8.727018 -21.096972 20.730124 31.66808 -3.760352 11.5710745 0.22841449 37.609142 17.101042 -5.3460064 -6.2211194 6.578367 20.90891 35.73903 -37.42289 -7.7821813 36.071472 -29.732718 1.9744886 14.328284 -0.35997415 -31.596174 4.1548557 -8.781882 7.258583 18.581644 29.28323 36.28897 -12.509309 -23.362238 8.230384 -21.909313 -16.79151 19.144747 -10.123643 28.79948 21.532015 -21.339672 5.824575 7.745264 20.309885 9.84463 -4.22218 0.67383474 -4.663564 35.43586 12.838781 -8.284583 -14.394939 1.9716676 2.3803976 -11.398716 -3.2603402 19.13611 3.6301699 -6.6308703 -4.1534204 9.757554 8.081138 15.608021 25.079336 1.1488013 -4.1684184 -5.219981 9.872842 7.455346 1.5446444 3.2624993 1.1033416 -10.675431 -9.404207 13.573593 16.981302 7.1561165 -2.7921474 3.3431876 -7.2906513 15.803056 11.058883 -1.817636 4.8167353 7.418725 -6.517144 1.1881263 6.613779 -4.569477 0.8533807 19.837578 -5.821351 -6.814214 1.8788443 -14.017152 10.842006 -34.747246 -5.617854 -12.2327 -2.0177305 -4.654994 5.0139093 2.6850574 15.036025 -7.241535 -12.226501 5.205196 1.3869047 29.483358 -7.188977 -9.513705 -9.383045 5.1421723 -2.2559836 1.6995468 -10.156105 14.50313 5.055985 1.2828362 -6.4659567 -8.066214 11.913274 22.491594 8.856413 5.0040107 2.831286 0.8930239 2.4276497 14.7169075 -23.251669 -13.902524 -9.135236 3.6215813 -13.124622 -5.507141 -8.202512 10.930401 -1.8132102 11.1905575 -1.7405833 19.241247 -8.909146 -5.3034844 3.1965067 12.712323 1.5856289 20.67288 18.437202 -2.3124974 -13.118754 9.6703005 -2.111006 -4.7925014 -2.1544168 -13.094905 1.813731 22.045729 -0.20967934 1.2126273 -11.985314 14.37434 2.7155027 21.501844 3.08415 19.974586 -7.8422256 8.590023 -20.093287 0.45350173 10.110597 6.9188523 10.299711	(3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA.
2764	2.6641755 6.3535967 -5.091012 -2.3016226 -1.2649215 -4.811406 -9.015079 3.489996 -0.08297464 0.71291524 4.3949037 -7.8642488 -3.5938823 11.143188 -0.60126215 1.4755225 9.021337 1.3934417 -8.512301 7.5002747 -7.2200027 -1.4812124 -4.369626 -7.459192 -1.5830952 -1.1336073 0.4255014 8.274189 -2.9397483 -2.35423 0.45517746 1.714889 4.057212 5.420312 2.1393185 1.7265499 3.7073398 2.9012647 -1.5842797 -1.694528 -3.6435034 2.2488282 3.2895663 -2.698644 -0.7836774 0.19118358 4.942754 -4.447195 0.75417894 0.532653 4.6188397 -0.6793523 2.073258 2.2634888 -3.2171233 0.74074346 -2.1234229 -2.7872796 -4.9371085 -2.3597167 3.2469568 -0.8932295 -0.89986867 3.6452866 -3.271525 1.2939501 -0.27200755 3.6012025 1.2694348 1.6639534 0.2452837 1.9145966 -1.4338583 -2.9848084 -0.8965033 -4.1218796 -0.8785026 9.027608 11.223498 6.930916 -0.6495281 -6.775884 0.7706527 5.290356 2.7557244 -5.338954 1.70052 0.42660192 11.927008 -6.548003 -2.283278 -5.270167 -2.066444 0.87747806 -3.2243285 4.674556 -1.909497 -3.0279675 -6.472124 2.4988072 -1.2356598 -7.2020783 -7.943678 -1.6838354 5.419236 1.0728476 -0.7480816 -3.244028 -3.1855261 5.924382 -1.8957473 -0.65997237 0.3625594 0.19305587 8.312297 -7.3658834 -0.5903863 2.096967 5.0308666 7.1832757 2.8656027 -2.9883327 -7.6468935 -1.4757077 7.0782886 -6.34799 10.645695 6.389792 -0.18306166 4.849383 5.506792 0.2594238 -13.323095 6.5642104 12.781535 3.6948826 3.3224146 -1.8498987 3.6114416 8.450452 -2.069631 -1.7995226 1.4915293 6.0304136 7.226417 -4.803173 -5.184925 7.221381 -4.0477095 2.0015748 3.9772158 -2.140485 -8.045519 0.039161004 -1.7835455 -1.3589299 7.256253 2.6590323 3.166919 -5.563832 -4.405798 -3.1300812 -10.81233 -2.8714964 -0.06371772 -9.216034 11.502452 1.9250435 -3.1198823 -3.5522394 -2.7934618 -3.076444 9.496877 -3.420501 3.7608502 -1.1110115 1.0022107 3.8713424 -1.9363996 4.6543307 6.257195 0.811641 -3.5189836 -1.1532418 7.184433 -2.5425062 -3.1732302 2.7480597 -0.20415369 2.0803142 10.055254 -1.2258567 2.7698405 -3.0347707 -5.910795 -0.33242255 0.70139503 -2.4567933 -1.9638116 1.0740473 4.258648 -4.0150175 0.3591478 1.8942658 0.21600482 5.9642577 2.6389835 -4.226874 3.3838553 5.5923595 0.5178852 4.6965914 0.5491511 4.164519 8.509268 1.1380427 -0.100934 -2.8729925 -6.041665 -1.6844094 5.1083794 -7.5696125 -7.9821806 -5.430418 -5.52622 -3.5387526 2.3471901 -3.562621 1.1835959 -2.4435563 -0.9276478 5.4200525 3.2534943 -1.683937 -1.5590969 2.146053 -0.42267546 3.9413323 1.9293995 -1.2804062 1.4082224 -10.160724 -8.710693 3.5172594 -3.1731322 -3.014488 5.5441837 4.8638163 -6.244184 0.5103672 7.151068 6.4505825 7.0100093 -0.8086443 -7.6847663 2.6944122 6.041662 -8.74504 3.3532078 -7.2295523 -4.3629246 -1.9568516 -6.0710196 5.197336 -10.524783 -2.7411206 -1.9319057 -1.7988056 1.8669208 3.473623 3.1687002 -0.5982383 0.11662823 7.784421 11.726718 -5.197022 -0.45840716 -1.309766 -5.784114 -3.6985931 -8.846882 -4.403357 -4.893346 3.7774796 2.137767 -6.6454306 -1.2048838 -2.3186524 3.1720235 -0.45016313 1.323567 -3.6461854 12.002582 -4.3391356 1.3469228 -8.4746065 1.545661 -0.5465764 0.26080436 4.7301483	Ciprofloxacin is a quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively. It has a role as an antiinfective agent, a topoisomerase IV inhibitor, an antibacterial drug, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a DNA synthesis inhibitor, an antimicrobial agent, an environmental contaminant and a xenobiotic. It is a quinolone antibiotic, a fluoroquinolone antibiotic, a N-arylpiperazine, a quinolone, an aminoquinoline and a quinolinemonocarboxylic acid.
86289967	9.050825 10.221416 -0.55585617 -10.005031 -6.157036 -10.844673 -10.572055 2.3230655 -5.2417946 13.482552 13.325266 -14.22975 1.957783 10.540321 1.751236 -2.3642092 9.485723 1.2912548 -16.923996 7.1420975 -12.701621 -10.600932 -9.125858 -12.321509 -14.184557 8.576287 2.3758497 26.271852 -6.688448 -12.016056 2.5334673 -2.5617397 -5.520081 11.310066 21.52601 6.028903 -5.3545294 14.368027 -9.459044 7.0906625 -4.766364 -6.377199 10.028754 -2.7024775 -10.251227 -3.2872372 2.9793375 1.2211009 -3.2810922 11.922755 13.24228 -0.21877536 11.855907 3.2207665 6.4811597 0.16062227 3.4118552 6.2091413 -1.3629439 -3.7307236 4.7921906 -18.650307 -2.0409563 23.562584 -0.26728737 -0.59173906 3.8522651 3.0179815 6.504184 -8.706005 -3.8941498 3.5151727 -11.023639 1.935946 1.8726376 -3.7399845 -5.6737175 16.629679 6.716831 7.666558 -9.064164 -0.63272494 1.2467109 16.520245 5.6178627 -9.969975 6.6360035 -2.5187085 25.49986 -12.263594 5.293209 0.84979457 3.6688137 0.74865365 -2.8907697 6.642004 -1.8658891 2.4866545 -1.4010243 4.238767 4.4779644 -6.660458 -13.311305 -0.7830644 -2.923215 8.525659 -9.202958 -7.083041 -3.033338 15.65432 -13.331808 3.2859395 -6.0320687 -2.3845072 5.1582584 -4.832032 -4.7510386 5.976311 11.930227 16.805033 15.412799 6.005929 -4.299778 -1.5409266 12.893513 -27.114191 18.375359 16.932743 -7.2340536 15.464309 17.102161 -5.569641 -13.655959 4.78798 14.184533 -1.5339326 7.232499 6.3742976 20.339367 7.618497 -12.612369 1.9775882 1.4752437 9.349819 9.098785 -21.398546 -8.901453 12.951167 -12.602159 1.159472 -4.2659063 -5.1093693 -15.227686 5.9543567 2.4868786 -0.84868926 7.340121 13.844704 19.85782 -5.0619907 -16.773727 5.620037 -9.597678 -12.037687 -4.8484864 -0.7026866 11.111734 10.51965 -8.106924 4.5971966 0.90891916 13.142402 -1.2101833 5.1610904 -4.965484 -3.2434685 11.383387 14.504905 -13.698807 -9.782813 -0.81093013 9.32051 -10.620532 0.9012583 13.223204 4.03736 -4.1258607 0.5091913 8.61183 12.891474 8.440098 19.238407 4.149799 -8.749641 4.9165254 3.4592876 9.987178 6.7854776 7.445593 6.257585 0.8522171 1.3976065 10.900657 9.372882 7.8019023 0.5734421 3.8118343 -1.9774617 3.4911487 5.196448 -2.8628926 -3.333186 -1.4247501 -14.101374 2.0467267 2.2308278 -1.3203112 -7.4905987 6.224925 -3.376448 1.5502325 0.9510809 -9.668321 4.31693 -15.913251 -3.5704398 -10.639128 1.6649327 -6.2594867 14.214958 2.8279943 1.1946769 1.8159268 -7.3956347 6.9746556 3.1181426 14.547224 -0.33372462 -5.571224 -10.592825 -8.766437 -2.4956548 0.63977766 -0.5123379 -2.9905534 4.5996943 -1.8488266 3.3345046 -6.9671264 3.1944733 9.9169855 1.5278565 -2.689295 5.2518387 2.1050963 3.4919705 13.170824 -8.334108 -5.5118976 0.07044731 -3.0215547 -1.8788769 -7.586989 -3.1790957 -0.9317161 -1.2870138 4.6801124 -7.418025 13.04449 -4.6612606 -5.8621974 -6.5393925 -5.4932036 8.783079 9.074174 7.716033 -3.4235773 -3.5616565 5.9246707 -11.812141 -16.501629 -0.07854173 -3.2051747 2.3804116 9.995522 -2.0397568 -10.865734 -5.0658836 16.333593 10.32931 9.43068 2.1204877 18.648088 -4.029142 -1.6003652 -16.839062 3.5647235 -2.555414 2.7781115 7.9219193	(24S)-24-hydroxycholesterol 3-linoleoate is a sterol ester that is the 3-linoleoyl derivative of (24S)-24-hydroxycholesterol. It is a sterol ester and a 24-hydroxy steroid. It derives from a linoleic acid.
70678747	-0.98585886 6.220061 1.2148749 -7.457697 3.6278875 -11.350698 -4.0220723 6.4396825 -4.306252 4.063114 4.282092 -5.794568 -0.019914925 -3.1365023 0.5469279 -5.2519274 0.03586795 0.34186232 -10.206759 4.952808 -8.934145 -5.263358 -5.4601364 -11.967534 -1.67972 4.9798703 3.4674969 5.9815125 -4.880883 -6.434012 -1.2261057 -3.4624505 1.547226 6.541842 2.9319422 6.121898 -0.34277248 8.31744 0.27324027 8.125725 -5.7988744 -0.9961375 0.16677111 -1.0581032 -9.108489 -2.3962357 1.9156933 1.3820386 -3.4222808 8.537576 5.787142 2.721471 2.8305435 5.074013 4.3593845 -3.4739907 3.120753 0.021300912 -2.4786823 -2.5118446 -0.5021328 -1.8523355 5.3489933 4.159692 -2.615862 2.518268 2.649436 2.1696398 -0.3018224 1.3853219 0.2779457 5.0825367 -7.2690206 2.9303417 -2.81626 -2.6464484 -6.111504 3.3571742 2.673087 7.252679 -7.3978205 -6.5718446 -2.4740598 5.889298 3.2659612 -3.1726956 2.0570107 2.723875 9.21491 -1.8725119 -0.7352023 0.36594743 -1.144155 5.420149 -1.0037404 -1.9525274 0.6479511 -1.1593324 -3.258739 3.1342554 1.8808973 1.7652133 -6.30008 -2.3866713 1.041952 0.8177613 -0.35254502 -3.0306952 1.7460909 7.449159 -6.994318 -3.138593 -6.271935 -0.6905612 5.930418 -5.926553 1.8055813 4.4340687 2.2693179 9.249773 5.51794 0.62942034 -7.6692247 -1.839123 7.407836 -12.034385 9.725448 8.833498 -0.6367949 5.944262 11.240089 -1.3994411 -6.9318657 8.81546 9.495599 -0.31559294 -1.595027 -1.9825728 12.105266 3.961659 -2.37671 -2.6929972 2.9746902 8.274404 13.004211 -13.625021 -3.7432187 9.259503 -11.300413 2.2777615 8.531539 -2.4335043 -4.547339 2.8896203 -3.903824 1.560283 10.338556 4.2658634 9.380393 -6.6379747 -11.114164 -1.2447737 -6.9809184 -6.8272834 7.431978 -5.2134914 15.256295 6.703497 -7.133902 -0.65336794 -0.97291154 3.551064 4.0565586 -0.52148813 0.6958407 -4.941306 13.392432 8.16878 -14.401072 -11.137504 7.6116285 -0.6303153 -7.555409 1.7332913 7.49246 4.7095866 -2.9035344 -0.49390388 2.0563173 4.2934017 9.775218 5.3430114 -0.11901876 -1.7000569 -5.767195 1.3357736 3.5945115 4.1724296 2.2524283 -1.7268151 -5.3719897 -8.725539 3.8640897 8.622063 -0.4431842 -3.0783153 3.442383 3.0686243 3.445006 5.137418 -1.0025606 3.1519558 2.1362066 -4.094824 4.1638994 4.131055 -8.681439 -1.0225375 2.834567 -1.4357982 0.8394942 0.3758281 -6.8579493 2.9831297 -11.055309 -0.4437034 -1.1620411 1.6705986 -3.340627 2.9374247 -2.3174872 5.46307 -5.1651554 -3.7154255 0.95173484 3.7611864 5.0716653 0.4926443 -0.87334657 1.132538 2.245441 -1.2788547 -1.4492868 0.11365686 2.6892524 -3.5582337 4.3531327 -3.000943 -5.47027 4.3154144 9.31275 4.6212845 0.6751344 2.0320787 -3.885178 0.18208937 8.356021 -8.803959 -0.29147622 -4.7000794 0.70260805 -6.768481 -3.5775425 -0.13937908 -0.11646844 -2.0562067 3.9628825 3.3332233 8.16596 -1.0727134 -2.4859667 0.8651115 5.728508 6.004235 10.809279 -0.21003604 -1.3517218 -0.101411864 -0.26795018 0.4662913 -6.3314505 -4.865131 -2.6288738 2.6966517 9.189521 -1.9875058 2.2573237 1.1748043 7.2689795 -1.1256069 11.000407 -1.6928451 6.830315 -1.5167117 1.2898419 -8.89148 2.9771624 -0.6445229 4.7805424 5.24794	TMC-52D is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{4-[(3-aminopropyl)amino]butyl}-L-phenylalaninamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2), with IC50 values of 280 nM, 6 nM, and 49 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
11568	-0.77751905 1.8446193 -1.0401214 -1.175038 1.7819207 -4.216125 -3.1424901 1.3326882 -1.9621288 1.377423 2.1421864 -2.9950392 0.73195857 2.771937 2.3898795 -0.73711354 1.2051318 -0.12872271 -4.7745337 1.5957756 -1.5265326 -1.8189495 0.16966036 -2.2883718 0.9824907 -0.19976588 -0.96118414 2.1300282 -0.914878 -1.8611281 -0.73513764 -0.5431987 1.343957 1.6953852 -0.16706839 1.6036972 0.5005168 0.88813335 0.43710303 -0.96332294 -1.4101872 1.0555029 1.0913337 -1.6442754 -1.1961486 -0.78478664 2.994834 -1.2784204 0.046896897 2.138651 2.4467754 0.19597602 1.0106276 0.59038806 -1.8456554 0.45259738 -2.2430093 -2.4471827 -1.8422047 -0.88518935 -0.5175207 -0.39573675 0.44160473 -0.064130574 -0.6473775 0.12477256 -0.20052418 0.44140425 -1.7073739 2.094775 1.1348658 1.1047744 -0.9086253 0.33852082 -0.95719117 -1.1767433 -1.8647941 3.089985 2.7162266 2.9110599 1.3457491 -1.8026354 -0.23103207 0.12772225 -0.7015276 -0.69804114 0.64247894 -0.94628775 3.2801144 -0.8459261 -0.48750928 -3.2840812 -0.48705268 0.3492511 0.47136718 0.22319148 0.021982208 -0.1323426 -3.5089326 -0.258432 -0.8568018 -1.7027211 -2.2091336 -0.6244639 1.9652158 0.57845396 0.46908164 -1.908768 1.4555668 -0.67474324 -2.1535766 -1.9249554 -1.2193316 -0.6704402 3.6316323 -1.4624838 2.1807973 -0.34308627 0.33174455 2.5576758 0.8189603 -0.92517585 -2.611544 -0.7393366 3.3136215 -2.0546825 1.6283613 2.5891457 -0.21679457 0.45610657 1.7654169 0.56020933 -2.534292 -0.12771356 2.9608712 1.4788265 -1.1258535 -1.4792104 0.8052195 1.7505128 -0.41045928 -0.30051148 -0.041170932 1.3930132 4.7676826 -2.2709258 -0.60144055 0.74245405 -3.0362117 0.85059714 4.6797895 -2.2286701 -5.0559173 0.54914665 -1.6636711 1.3266217 2.0358343 -0.2264628 0.12011941 -3.6777606 0.04087864 -1.1647232 -1.199543 -1.1352895 2.8294566 -1.3114918 5.08737 1.6881202 -0.43702653 -2.281872 -0.39800248 -0.7582276 3.2265785 -0.5348257 2.1497684 -1.3276173 1.9536222 -0.44643664 -1.7394645 0.46868476 2.6606498 -0.53757435 -2.7316742 -1.8499832 2.467299 0.38620317 -2.6902363 0.28083223 -0.17780855 0.81172293 3.5645564 -1.0116326 -0.17942178 -0.33144617 -3.4686072 -0.33841407 1.535423 -0.7541697 -0.5474267 -1.3328977 0.509383 -4.4531646 1.1994401 0.70567226 0.14965424 -0.26337332 0.3422177 -1.3331114 3.1430273 1.2182646 -0.48674738 3.7302778 0.32204637 1.0066979 1.8832747 0.63155156 -0.65228766 1.9850092 -0.5989232 -2.066332 0.9072908 -4.85153 -2.7031147 -0.9433084 -3.0501685 -0.2896695 2.0786533 -1.6165439 0.11803457 -1.8682202 1.2927614 4.36474 0.843423 -0.31426257 -1.5941279 0.6380711 -0.92640173 0.14582339 1.4648901 -1.3549497 0.38959777 -1.5362056 -1.0616515 0.854054 -0.59888625 -1.5296985 1.0755892 -0.80102575 -0.78400886 1.3998786 0.6283241 2.8852153 0.9563801 0.46929312 -1.224224 0.39438954 0.95603836 -2.1232474 -0.06770078 -2.75686 -0.36218148 -1.147542 -2.6738043 2.0967224 -2.3533602 -1.1920211 -0.5460392 1.1465534 -0.053979687 2.6882691 0.5028492 -0.04155831 0.3600379 3.183345 3.7993453 -1.8743002 2.0864716 2.0056667 0.4418468 -0.16311729 -1.9151429 -3.4055312 -1.1087439 2.6992016 1.5892568 -2.0013578 2.333813 -0.1104453 1.4836149 -0.46555558 1.0149877 0.2543823 2.1564486 -0.8721014 0.5086294 -2.0763166 1.181389 -0.58396256 -0.01971951 0.8158389	3-aminophenol is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group.
89640	-1.527305 6.3784432 0.96761525 -0.30537438 -1.2167413 -14.510657 -2.2683253 -0.6680821 8.661679 4.1601043 -2.4590786 -3.9642506 -7.10918 8.056543 4.3686433 0.03320694 5.942717 -5.129315 -17.45314 9.340612 -4.7908754 -13.0042515 -8.771264 -4.921007 -7.470439 2.5097997 1.4980792 6.303238 1.0739573 -5.3251343 1.808931 -1.451735 2.4507139 7.767861 13.5950775 -0.10065998 -3.3609123 7.872533 -0.6808789 0.07467966 -9.794379 4.0547266 1.4641724 0.399248 -1.0684606 -2.322954 0.03599027 3.338962 -1.4039248 15.087966 6.972009 -4.378438 7.678603 -0.08899403 10.413847 1.013308 -3.5878913 6.216287 -2.234332 -0.48302826 2.7801914 -6.421845 -1.6555461 6.7376566 -4.5279307 -1.0079795 2.5895586 5.5223613 -0.29954743 -6.491016 -0.12722138 5.263038 -7.8430037 2.3830984 0.85374826 -6.196544 -13.179741 9.990519 0.69583154 4.381617 -5.9254465 -5.05451 -1.93705 3.6945465 3.8163686 -4.191362 6.0408587 0.18938011 7.4663887 -3.7585382 -0.7396852 0.04112293 -0.09234138 2.377945 -2.7792552 -2.5842059 5.0482926 1.9155934 -0.87509835 -4.5057173 6.2277355 -3.0437796 -10.818787 -0.6178959 9.268964 3.7050602 -1.9221808 -1.7643588 -1.0573258 3.9330645 -5.033479 3.192024 3.5776281 -1.8646667 11.717379 -8.64658 -1.5624952 4.39318 8.741106 5.7089415 6.6927314 1.9292647 -8.832244 -3.6774569 5.7990537 -15.081845 13.776067 5.300441 -10.208201 5.768647 1.2541977 3.985539 -10.082661 10.978058 17.127485 4.6756864 4.4706397 -1.9552894 11.294621 12.221202 -6.3204618 0.21096016 1.3591142 2.4078372 14.716357 -5.0223985 -6.588099 10.849754 -9.585728 2.3931699 6.2097335 2.1205204 -8.50466 2.0263476 0.5575244 2.8047504 14.58646 6.5255404 12.748693 -4.800062 -14.372569 1.2557538 -4.799074 -0.70189327 1.9327166 -2.7668326 20.606987 6.3190107 -9.935751 -0.811342 5.0786815 7.575131 6.6191163 -0.420314 -2.471979 0.08232896 8.17861 9.9803 -1.6085078 0.98966223 -6.1931343 1.3601303 -9.79094 -1.0483027 1.620897 -4.0446105 -0.017045557 -5.180142 2.3236578 0.0973771 5.999732 4.025932 2.1573086 4.0751452 0.07434703 4.296556 3.3195298 0.7588158 2.4039369 2.6231675 0.5660199 -1.1898403 3.6288388 10.877873 3.7255569 0.21978933 -0.026874192 -0.42951083 0.92027473 7.162761 2.34631 -0.71088636 -5.717613 -4.22062 -2.168645 5.771555 -1.7882799 -0.34804353 2.760191 -5.869669 -1.2671148 -3.5651426 -1.3463558 6.3654866 -3.781767 -8.083582 -7.052131 2.3444936 3.4333427 1.3891358 2.6562393 3.0546854 3.24819 0.99138343 -1.4848306 1.010097 7.479895 0.6635857 -9.325575 -5.104321 -3.9149585 -2.9401386 -3.8492055 1.0305456 4.893581 -0.6950902 1.5885706 -2.9382646 -2.2594128 -5.0618715 4.9145184 2.5655203 -5.747841 4.2581596 5.224138 7.0967665 2.4987414 -11.538046 -3.6134176 2.6498406 -7.0458283 -3.9015722 0.11853058 -0.8317274 -1.8730124 -3.4241507 5.073539 1.6146083 6.42921 -0.37591234 0.42084366 -0.509329 0.69555885 3.3087482 11.631952 7.5546565 -0.4158734 -4.177843 2.3750768 2.789695 -2.3584912 -3.0963175 2.321182 1.6176976 5.9976845 -8.853352 -6.062513 -3.7084122 9.216079 2.4894273 1.7410204 -5.0582767 14.642677 -0.69343084 1.573154 -12.590854 1.2145728 -4.8477435 5.270063 5.5463295	Loganic acid is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively It has a role as a plant metabolite. It is a cyclopentapyran, an alpha,beta-unsaturated monocarboxylic acid and a glucoside. It is a conjugate acid of a loganate.
9988405	-4.7166977 16.133696 5.1432853 -2.312235 0.43750226 -37.622017 -1.7044284 0.40821642 21.413717 4.930824 4.9383197 -17.090704 -14.512796 25.005583 13.723661 -4.6714206 12.838715 -10.653124 -49.913914 22.136152 -10.199951 -27.976715 -14.566127 -13.006733 -15.721291 4.19088 1.3351506 16.934254 0.3456932 -12.730635 3.0038974 -0.8178809 9.034118 18.503685 28.569668 4.159357 -7.833794 17.71118 4.7231827 -3.353685 -19.069927 6.8193336 -4.3731813 -6.451273 -1.4120066 -3.0248635 6.2901926 4.7004013 1.9370258 37.742508 16.658054 -6.386588 17.321318 4.9892974 22.838749 3.4389694 -11.228281 9.252669 -7.986662 -3.590409 1.9428865 -12.508612 -4.1212773 10.476628 -10.250341 -3.33526 6.7713056 10.043087 -4.598245 -7.73124 5.4310727 7.3215537 -13.5243225 7.8713727 -0.34048578 -13.304973 -32.22232 29.343706 5.984457 13.61075 -11.721637 -15.739726 -6.643795 4.44481 7.799468 -2.3737185 13.663357 0.07454714 20.450026 -11.456913 -4.336119 -6.510656 -1.2187406 3.291129 0.95763385 -6.0854926 17.073034 6.489464 -2.8154702 -4.5680656 12.441588 -8.791145 -28.198175 -1.5418949 20.218594 8.4154215 0.47308946 -2.8000014 4.7626667 6.318809 -13.765953 6.8882103 5.185787 -5.388626 29.84593 -16.741186 -6.3782005 4.8745685 19.610502 16.816534 21.34457 3.7846887 -24.279793 -7.8962564 15.774909 -38.54424 30.44689 15.286028 -23.678253 14.49364 2.2775824 5.8010726 -24.59126 21.503103 45.124275 14.249239 9.629338 -6.626241 24.526693 30.56361 -18.325808 -0.8006016 1.4978275 7.5762177 43.45461 -16.376427 -16.547592 23.934265 -25.014072 6.4566956 24.874876 2.6442304 -29.57642 8.220037 -3.2337546 13.78624 33.806187 15.850483 28.220495 -14.781967 -29.575033 3.6863446 -15.5983515 -2.4901283 17.39452 -7.699074 53.486053 15.852763 -15.888513 -4.0526466 12.809164 17.129147 17.491585 -8.271743 -2.7962213 0.44262892 22.387926 18.895128 -6.164239 3.413314 -13.880485 3.3484318 -22.783957 -4.8973646 5.1030126 -9.050829 -0.32565486 -8.233249 3.0223532 -2.5143225 12.409771 8.534533 4.960681 10.430482 -5.019169 9.910794 4.2629895 -2.1213496 1.9641715 2.0013285 3.6216974 -9.100046 10.876634 22.524485 8.035954 -0.09828696 -8.299701 -3.044792 2.9188995 14.494816 3.317379 4.5005507 -12.8786125 -5.203281 -5.0102057 13.273488 -3.1885815 6.4237347 8.401757 -13.755062 -1.4015765 -11.71651 -4.349253 13.284769 -11.082128 -18.48519 -8.392867 -1.3798285 11.508235 -1.416714 5.7199593 13.79099 9.256228 -1.5047551 -7.164918 1.3528419 17.764284 -0.1825606 -18.644905 -12.116277 -7.3824115 -11.567104 -7.5577097 -1.9694023 14.758547 0.57091755 6.2179546 -12.873655 -5.196523 -3.7930305 5.7147517 11.203506 -5.0928836 8.050396 9.363758 14.654651 1.4820745 -28.083158 -9.683341 -0.30827588 -12.610375 -15.141487 -1.376481 3.7294316 -2.484894 -6.33464 12.886468 7.247626 12.434948 2.0221865 3.3991284 -0.48742425 1.6907039 10.311786 33.595695 21.782907 3.4716642 -6.8259664 14.206401 7.127906 -6.7443004 -14.192375 -4.361408 6.0230107 22.117235 -18.77684 -6.680703 -8.433845 26.16434 6.857109 4.0808372 -6.843364 35.3493 -4.151239 10.473553 -26.05016 -0.6044576 -7.2376184 13.568612 13.182644	Torososide B is a monohydroxy-9,10-anthraquinone that is the tetrasaccharide derivative of physcion. Isolated from Cassia torosa, it exhibits inhibitory effect towards the release of leucotrienes. It has a role as a metabolite, a leukotriene antagonist and an anti-allergic agent. It is a tetrasaccharide derivative and a monohydroxyanthraquinone. It derives from a physcion.
54671805	1.7838382 3.9352813 -1.7161261 -2.5177047 -2.9187593 -4.630772 -4.31541 -0.45905292 -0.3620061 4.3319063 1.7853037 -3.391882 -1.2125508 7.4335475 0.30428123 1.0486804 4.084906 -1.22608 -6.8704634 5.876908 -5.75082 -6.26472 -5.792482 -3.3498838 -4.550823 1.8632176 0.37892774 8.259103 -0.39719898 -3.2128346 1.4375159 -0.7647063 -0.65187675 3.6742716 7.242018 0.778713 -0.6998328 4.147437 -3.372011 1.848006 -4.9990396 1.1072357 4.792952 -0.3916705 -0.57031286 -3.0484872 2.5935524 -1.0223275 -1.764127 5.8508573 4.9370213 -2.1394007 2.650801 -0.768281 2.7049866 2.7790048 -0.04849542 3.2011924 -1.5149953 0.2721679 0.7123206 -4.7534432 -0.45352298 6.7553706 -1.9970093 0.9563448 1.7890462 3.3057604 1.2633144 -2.1603312 -1.4781759 4.098204 -2.7095735 -1.6876513 1.1004536 -4.439573 -3.0840588 6.5072904 2.3327777 4.1933436 -3.658062 -1.1841778 0.8440492 4.10926 2.759727 -5.820825 3.2798448 -2.0304062 9.528993 -3.2283978 0.81953114 -1.1578071 -1.3999104 1.6838543 -2.4767585 3.460553 -1.5221113 1.3228363 -2.944159 -0.8987719 2.838683 -5.3701897 -6.434972 -0.8882208 3.752654 0.6084281 -4.3327727 -2.7168014 -4.048603 3.4040225 -2.8198469 -1.2355884 1.2231481 -0.60752577 4.5864105 -4.860644 0.8648382 2.1673622 3.766298 4.341877 0.9779723 2.2099826 -3.6372023 -1.4321659 3.6052065 -6.908781 7.797298 4.034605 -3.099478 3.912063 5.2727275 2.1956954 -7.9781795 2.8294828 7.750222 2.6244094 3.3838434 1.9702638 7.7062063 4.3008165 -3.9445817 1.0397627 -0.83705395 2.7129493 2.332097 -4.6910796 -3.193263 4.56523 -3.942517 1.8075781 -0.95330787 -1.7612387 -5.828064 2.2703211 2.297303 -1.69161 6.3253503 3.063635 3.7963717 -2.556281 -5.729118 1.322229 -3.403291 -3.0811346 -4.235393 -3.0117145 6.726817 1.4672656 -2.718063 -0.67666477 -0.6651618 2.8508523 2.3327832 1.1352783 -2.9928143 -2.3287127 1.8943001 6.0642486 -2.6450703 -0.46301472 0.87652 2.3282907 -4.9501257 -0.030501982 3.47352 -2.1647835 -1.2280283 0.51979786 1.551025 2.6824615 5.0350785 4.516303 2.7172506 -2.3376274 0.3634023 0.42252597 2.7371337 0.8182779 1.5452608 2.2016978 1.2611897 -0.87586474 3.1372612 5.2882886 2.0363083 2.245038 1.8592783 -0.050763402 1.3854141 4.491742 1.7436525 -0.58779335 -1.216741 -2.3088992 1.1957363 2.2812335 -1.2039397 -2.2270894 0.271983 -1.5127075 0.953017 -2.5257037 -2.4305468 2.2379267 -2.0968137 -3.2834847 -2.9927025 1.4232404 -2.047687 2.0187876 0.18669826 -0.09877516 2.569289 -1.2235566 2.0426955 0.6252198 1.5771714 1.2292179 -0.7033834 -3.0586636 -4.2480865 -1.8148961 -1.815515 1.823578 -0.668641 -1.8805085 -0.3693013 1.9214274 -1.6311841 -3.785435 3.093369 1.5011034 -0.91939837 3.7577045 0.04819834 2.0518465 3.847901 -3.4693851 0.19000784 2.1294074 -4.3362064 0.19674075 -3.5546372 -1.7102622 -4.5350137 -1.5991883 1.7000549 -2.0308316 3.1405272 0.08016421 -1.5706297 -1.4762902 -2.6368709 2.621499 5.0751133 -1.8924272 -0.7834709 -1.7495186 -1.5928301 -3.3852172 -6.3199506 -2.197881 0.70937383 2.1681726 2.1613252 -5.844581 -5.514373 -0.9998348 4.8679843 2.992701 0.65281254 -2.7229004 7.8809004 -2.0321386 -2.36791 -7.9334407 0.9987271 -2.8951404 0.7455087 4.712632	Mitchellene E is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpenoid, a hydroxy monocarboxylic acid, a carbobicyclic compound and a member of octahydronaphthalenes.
72193682	4.724592 13.712045 -0.39641732 0.0013163388 0.014895439 -16.613235 0.5792423 7.4721317 11.70073 2.6130352 5.3835754 -7.946772 -5.000557 14.333099 2.0656435 -3.1379235 4.7574778 -1.9827752 -23.986849 11.723086 -10.077897 -14.433812 -11.727993 -4.934301 -10.9896555 1.5301863 -0.0047558695 10.741737 -2.1758888 -9.005788 0.30927595 -1.6533726 2.8279796 9.593781 16.353098 3.3627615 0.8774422 8.396027 -4.2533245 -1.9682801 -8.053835 4.968572 -0.033123374 -5.433726 -7.4146914 1.2572159 3.9055455 1.9144815 0.1892909 6.746294 12.960037 -5.4215455 7.7184825 4.693338 11.01224 -4.2881694 -2.0784197 -0.5372186 -8.527354 -3.3939996 3.492754 -4.9390564 3.2393146 8.362013 -4.6141186 -0.12809193 4.2062345 5.523387 3.2924666 -5.309671 2.030285 5.878542 -11.521582 2.947999 0.19993055 -2.5997665 -15.073641 9.929408 4.6706467 5.5809712 -5.8693986 -9.18566 0.52198744 3.2366002 -1.0204407 -3.0740263 12.009579 4.151094 9.947993 -6.876282 -2.9103713 -0.3116452 1.9196575 1.1694181 -6.6485386 2.6002398 9.853804 -0.09068978 2.4168475 -1.9361691 5.5318017 0.11151868 -13.325726 -1.9733067 7.4699807 -0.26704997 0.85873795 -2.8950288 1.5462012 9.460237 -9.1350355 -2.1242118 -0.32210603 -0.91305536 14.451348 -3.260711 -2.0603437 -0.2850271 10.804733 6.136846 10.766992 0.5645541 -17.987589 -2.6469312 7.8961596 -18.065077 17.336105 9.441213 -4.3509974 11.021132 5.4303885 2.785273 -15.604198 12.402214 21.33297 2.1201444 11.619744 1.0676144 13.802919 14.881773 -0.8429707 -3.5683565 -0.96658254 6.474905 20.420784 -7.264879 -3.5739136 18.162746 -11.511808 0.25762483 9.450271 4.272481 -19.378803 -1.0375998 -0.2901909 3.7756903 15.518817 11.867595 11.5903015 -6.7694297 -11.23658 1.3002036 -17.007334 -2.5454268 4.4564233 -8.113853 22.327784 7.1170545 -11.860082 -2.8141317 6.5658865 8.858972 8.797988 -5.2131634 -2.4153593 -2.8103988 15.091018 10.303571 4.8591065 3.3435519 -5.6219497 2.6191752 -6.9631453 -0.9713143 3.9298117 -4.337152 1.0665088 -2.8797176 2.0127637 -2.0568678 7.3729553 8.053607 2.105466 0.05194845 -3.7870898 5.7978845 2.4590447 -2.5560174 -3.9019094 1.6882513 -3.2105489 -5.2408943 6.253643 11.647774 7.8525696 4.523166 0.44725388 -4.507809 5.1714134 8.906691 5.4809575 -0.45053753 -6.2530518 3.6873713 -4.1550984 5.4983983 0.5237857 4.0899262 5.003095 -4.798708 -4.0665274 -8.350647 -3.7806716 4.4447703 -7.6949177 -10.821291 -5.267101 -2.6788769 1.855491 -2.0011864 1.1089826 6.79471 2.0695198 0.8428509 -1.7764267 -2.0916433 11.009789 -1.4438331 -5.7756395 -5.96451 0.3649165 -5.5355606 -4.3841543 -3.1989079 9.160108 -0.6948007 2.5980773 -3.055459 -1.610471 -2.1920004 5.746789 5.3027673 0.1990341 2.9629836 2.3034205 8.640085 0.26798457 -13.341404 -4.821757 1.1802038 -3.3537512 -2.8064358 -1.6224116 0.71522504 1.1197603 -3.7898421 3.627544 0.583204 4.346665 -1.4688953 2.5837235 2.7763743 2.9274695 -4.273272 14.795666 8.762022 3.0441282 -9.069558 2.410112 3.3888116 2.5318072 -7.0523853 -5.0424905 2.0311131 8.268912 -10.0589 -5.319978 -4.851818 7.970565 0.34203827 2.21418 -4.8235955 16.670723 -7.142509 1.57055 -11.780355 -5.8762846 0.39340568 3.264647 6.368217	DTDP-alpha-D-fucofuranose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-alpha-D-fucofuranose; major species at pH 7.3. It is a conjugate base of a dTDP-alpha-D-fucofuranose.
25244891	-2.5823798 4.4431176 -2.5255003 -2.4994485 0.16491988 -9.128071 -3.7695844 2.1673265 0.31812787 1.8413798 6.017171 -7.9259257 0.40545648 10.101787 6.144748 0.651373 4.760101 -0.45690972 -11.950484 4.248146 -3.2783794 -7.9403124 0.129399 -5.1812468 0.60140944 1.0817423 0.80107594 7.771331 -1.4076827 -2.3733377 -0.015447516 -2.4139972 4.8980703 4.85951 1.2022239 3.0732508 0.44410843 2.3492777 -0.473335 -2.1548827 -3.2357373 1.5944533 0.031027347 -6.3263006 2.137206 -2.8152196 7.164531 -3.4526026 0.94425595 7.8206215 5.7008867 -0.6999352 4.0563784 3.1896694 0.46937346 2.6252844 -8.576041 -3.0817754 -2.7326696 -0.7430932 -2.3998873 -2.2318778 -3.0086617 0.67795944 -0.6978202 -1.9400618 3.3161013 4.348011 -2.3145154 2.8101842 3.774909 -0.34145498 -0.37018213 0.7640638 -1.5932446 -5.6030025 -7.5794845 9.697256 8.780083 5.9824567 1.9264811 -5.0502386 -0.119999275 -1.386787 0.9823842 -1.8953613 0.13010219 -2.488242 9.34766 -4.170268 -0.6067403 -5.0408244 -1.3468448 -0.43762928 0.2826322 1.8291366 2.7550707 1.4391187 -5.597548 -0.3167678 1.6253978 -8.195042 -9.336755 -1.5904723 7.2553525 0.85648435 -1.1184696 -2.791958 2.3748736 -1.5519669 -4.76681 -1.5114082 -0.98819035 -1.3411195 9.089376 -4.611642 1.4035653 -2.8825033 3.094726 7.277125 5.0696125 -0.29876956 -6.41742 -3.452998 7.8743773 -7.4492145 5.210704 6.216677 -4.5123196 2.661233 2.2268755 1.4744158 -8.390299 -0.47913724 11.773745 7.4626846 0.1933849 -4.176111 5.095382 8.184183 -2.9642324 -1.7628071 -1.8772833 4.5779977 10.417469 -6.793978 -2.3561854 1.3761455 -7.402267 0.8550564 8.949365 -2.6189966 -15.256896 2.5726264 -3.2864165 2.049772 8.739615 0.29326326 -1.378967 -7.3777714 -3.6060562 0.9159834 -1.2688938 -2.7905786 7.9468327 -3.4623127 12.376553 3.9655254 -4.362524 -6.535327 -1.3453168 2.2721872 7.6100593 -3.2814252 1.1769242 -2.0541317 3.840535 1.9748917 -2.1955752 5.242316 2.2568712 -2.0804372 -10.757903 -4.3600926 2.097131 -3.1487663 -4.2737813 1.821116 0.23473087 1.2143478 3.2116745 -0.30645934 1.2285956 2.531433 -7.152537 0.018849358 5.3103905 -3.44207 -1.8684282 -1.0657321 2.0292976 -9.393587 2.2496579 4.650889 0.16911079 -0.76618177 -1.1063232 -2.7190204 5.2789125 2.848097 -0.38546312 5.803171 -0.027645977 -3.1935592 2.9322796 1.0363947 -0.5377444 4.0023394 -0.10253075 -3.754411 2.7564454 -9.265294 -5.2859683 0.15154533 -5.596178 -3.5423343 4.7721252 -3.2991452 1.3302159 -5.156511 5.3012123 8.08137 4.50186 -0.76543987 -4.630931 -1.1176912 -2.675629 0.84950894 0.48932213 -4.250108 -0.30782604 -6.5391006 -6.3952727 0.51648843 2.9548979 -2.467605 1.8613471 0.036975242 -1.5431352 -0.2609565 2.8714788 7.707657 0.92149377 3.6263928 -3.4991713 -0.18149218 3.0187418 -6.4420447 -0.13665086 -3.8411124 -0.4474269 -6.0820017 -4.269152 2.95581 -8.108086 0.31668326 0.37548357 1.1826229 0.5989779 4.29636 3.7721698 -2.8979294 0.074983895 10.349959 9.315629 -0.84467506 5.000214 5.0800705 2.9345138 0.3413962 -9.85708 -6.7980204 -4.2395396 6.8125796 7.4028473 -7.219037 1.2172453 -1.0697914 8.488141 2.8853772 -0.63193786 -0.14108711 8.012808 -1.3826973 2.686452 -6.425634 4.613495 -3.708263 3.1196125 4.627343	(+)-taxifolin(1-) is a flavonoid oxoanion that is the conjugate base of (+)-taxifolin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a (+)-taxifolin.
91666396	7.509013 13.441197 5.123265 -13.938051 4.006899 -9.949035 -6.136034 12.439251 -9.4236 9.878416 14.388046 -13.132444 4.7308073 -5.678579 -1.4442637 -9.615041 0.9578986 11.67331 -20.254236 1.0020986 -10.899437 -8.67868 -1.4578586 -24.668522 -8.498254 14.087136 2.9199426 18.791666 -12.94754 -13.274456 0.49738544 -10.221493 -3.8802874 12.612274 17.237034 12.450379 -6.3667655 27.166683 -4.8965263 12.75068 -4.549866 -15.570187 -2.6316032 -6.942358 -20.041992 2.2830794 -2.359451 5.742641 -3.287737 10.570121 16.753984 7.567419 13.468441 10.9747925 10.334034 -15.082621 2.3902698 -1.9116082 -0.6329905 -8.647262 -1.296756 -19.940191 3.406508 24.085392 10.734494 1.1629925 2.0173016 -4.717811 9.773576 -4.8915186 1.3107011 -1.3296027 -11.718114 10.856359 -4.488491 3.0546212 -5.943032 12.4363165 5.0474806 4.1416845 -13.187272 -4.0111475 0.9377058 13.173229 3.2451916 -1.2028302 6.7762556 7.65368 25.177696 -13.1231785 3.811363 11.653708 13.02085 -2.1893044 -1.5475383 -1.6962831 6.0064993 -2.0248108 11.325092 13.041765 11.393546 9.858907 -10.693954 -2.1421556 -17.03998 8.26972 2.6359236 -0.15848538 7.8821373 19.496729 -11.395646 6.962864 -19.070562 -3.0733178 3.7144537 1.2566658 -6.9547615 7.3622055 11.517619 18.11477 24.671888 5.1235867 -11.681789 -0.59719884 10.486862 -32.359077 17.181873 23.327835 0.24406043 17.847198 23.121191 -13.466662 -9.322771 10.003389 16.178144 -5.8471518 8.15199 5.041357 27.973598 3.06616 -11.017746 0.8987546 0.042040557 10.752609 22.388718 -31.734653 -7.3007746 23.56226 -18.995317 2.3705726 5.928778 0.23854706 -15.756186 5.0484753 -9.171563 7.190688 12.107973 22.483961 30.48182 -4.532472 -22.833853 5.5440392 -12.513783 -14.062772 17.702248 -0.5833404 12.241231 18.499718 -13.602149 14.014985 9.015849 18.068525 -1.2440805 1.49348 -5.125518 -1.9861728 28.356297 10.766465 -19.96678 -23.193073 2.4716277 3.73972 -9.928866 2.4543772 14.333106 9.390866 -3.285808 0.97298455 9.4868765 15.732441 4.118556 26.97646 -4.1168165 -1.7949882 -1.0381798 3.6106253 5.42683 12.069296 7.714963 3.3920107 -14.238531 -2.4233153 8.012159 8.706455 4.037246 -12.583312 1.2026753 -0.14225079 2.3965957 3.6193128 -8.388281 -1.125954 9.751872 -18.178091 0.66744196 -2.3507779 -11.211057 -4.2364635 19.485765 -6.2062726 -6.8455515 14.123494 -11.315429 10.04454 -35.306778 3.6857796 -10.77846 1.3914977 -10.992486 12.145824 1.8511786 5.7015285 -9.862118 -11.404884 3.2573016 0.91681767 23.7071 -2.0610223 -9.681882 -2.0105457 -0.17154296 -3.6765683 6.8996654 -7.3215885 8.23658 6.562909 3.07622 -4.275603 -6.5267944 17.638794 13.907962 -1.0590847 -0.12536138 2.8166776 2.4390655 -6.245585 14.173502 -15.741263 -12.94377 -8.957712 5.6025324 -12.044427 -2.5832875 -9.443648 12.817791 -0.54010177 3.1907022 -9.768505 15.875502 -8.52917 -9.498459 -5.0442977 4.7185206 2.4123428 4.751999 23.572556 -7.2634845 -10.609168 14.250525 -6.6600957 -8.683291 -0.29564685 -8.366518 -3.9035106 18.794561 7.6334386 3.8314705 -4.863884 13.45959 10.30371 17.105755 4.071225 12.311613 -1.9170165 9.402778 -12.136074 7.745113 2.1488461 7.6205306 10.627827	N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyllysophosphatidylethanolamine(1-) in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine.
18431	2.6392207 2.9023986 2.492075 -7.6301565 3.2552211 -3.449907 -2.346971 6.2980294 -6.3484483 3.7935984 5.2793436 -9.572781 0.5370997 -3.7335052 -2.2259223 -4.353979 -2.9238467 6.2018743 -8.523929 -1.7200134 -5.8182464 -3.3491704 0.45407206 -14.853369 -1.8673248 9.312281 -0.0013954751 8.36514 -6.222536 -4.7653913 1.7980458 -5.017718 -0.8318988 5.5263424 6.925433 5.907145 -6.910934 16.107124 -3.1201403 7.6165395 -2.8580015 -11.272976 -0.2673877 -1.56611 -10.142962 -0.29177934 -3.2710848 3.7664504 0.19469629 7.4347224 6.5167894 4.065724 5.96074 5.598974 4.2426147 -8.87129 2.0314639 -1.8331205 1.4155116 -3.3046222 -2.9544988 -11.719646 0.90598255 13.46276 8.347016 -0.055813886 -2.3217707 -1.8109391 2.433211 -2.7145307 -1.1243653 -3.9390097 -3.666392 7.1843395 -1.8713641 0.26967794 0.782739 6.8742037 0.76087606 0.07381886 -7.2510715 -1.7412887 0.6880968 7.135229 2.2565575 0.3840817 4.262532 2.7562778 13.086351 -6.48572 3.1990223 7.957198 6.5011697 -2.408008 1.4070252 -1.9832102 1.0400227 0.0411622 6.431936 9.707043 5.8283806 6.074247 -5.2889676 0.32552275 -9.814686 6.8486996 3.1886463 3.317826 4.6930475 9.817585 -5.0396934 7.9749393 -7.8288536 -2.31672 2.0034797 -1.8750966 -1.2750006 4.020882 6.397833 10.897737 12.841934 5.2812886 -8.824867 -0.38190743 3.487316 -15.102767 6.5227466 10.325436 1.9675052 6.0578995 12.378108 -8.843954 -3.7568529 4.2831144 6.7565594 -2.5317986 6.327155 3.5139115 13.8724785 -1.4245288 -8.739886 2.2501898 0.7330252 4.8248563 11.678644 -15.351723 -6.697185 12.293597 -8.737669 2.1595879 4.3819656 -0.39322746 -5.9241385 3.4298618 -7.045115 4.8220515 6.3736067 11.263797 15.733583 0.29425615 -9.607745 1.9011229 -6.9487276 -8.037587 8.733589 2.7003684 5.7574134 10.532893 -4.1175714 8.421367 4.7957535 9.342905 -1.9680467 0.59664804 -3.0894213 -0.8601395 14.146976 5.0737376 -14.411389 -14.659089 0.53929186 1.6166528 -4.6368785 1.2530124 7.6636486 5.009954 -1.3180833 0.42218807 5.9761577 9.843913 2.0379424 13.486127 -4.4910088 0.57301044 -0.89348745 2.2308273 -0.14726353 7.7792873 6.317969 2.2372808 -7.591349 -1.483667 3.9314928 4.129693 2.0913756 -9.704912 0.54436624 0.0992181 -0.8109625 0.3185265 -5.1009765 -1.1555156 6.258448 -10.839789 -0.17600042 -1.7958336 -8.484996 -1.2115672 9.104014 -4.9219527 -4.231686 5.830856 -5.4205384 5.044651 -19.67095 2.115417 -5.559497 -0.2868471 -6.9236383 8.342623 -0.9498751 1.6429758 -6.200856 -4.0524774 -0.23902464 0.4504064 12.093685 1.2508868 -4.185129 2.5365553 -1.4814807 -4.8230977 4.0574 -2.6102397 3.8318396 5.073745 3.8232708 -3.3223474 -4.4572372 8.266257 6.124731 -1.945023 -1.2945983 2.5494058 1.9349523 -3.7389598 5.6802545 -8.980018 -8.679262 -5.1177635 0.77704126 -6.1259317 -0.740932 -4.8581767 6.554749 -0.667125 1.1065547 -8.524301 8.48819 -2.6724293 -6.348904 -4.915781 1.1047913 2.3835053 0.12936054 12.380477 -4.7923975 -5.215866 8.675067 -5.2707815 -5.8148203 -2.3650599 -3.7449164 -3.7548814 9.555457 3.9874995 1.881013 -0.13364081 6.9146676 7.0948124 8.159161 3.0702875 5.855206 0.7526485 4.223201 -8.234607 7.0064297 -0.8262534 4.8092446 6.1257625	Tricosan-1-ol is a long-chain primary fatty alcohol that is tricosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from bulbs of Polianthes tuberosa, bran from the Italian bread wheat variety Pegaso and its 11 near-isogenic lines, and from the aerial parts of f Centaurea austro-anatolica. It has a role as a plant metabolite. It derives from a hydride of a tricosane.
91972250	-2.0661948 7.9667172 5.815736 -2.4448376 -1.1206014 -20.097235 1.4714237 0.22221427 10.059179 3.3583732 0.524109 -6.1639075 -9.1150465 6.6571956 2.9612372 -2.8880405 3.4632354 -7.0360856 -22.788157 10.87736 -7.2810717 -13.517646 -10.162018 -6.231111 -8.787342 2.5624816 2.2815795 5.7539277 1.3078165 -5.6914096 1.5218933 -3.7418244 2.3635132 7.7967887 16.501444 0.44264615 -4.7910094 9.871367 1.6102194 2.0323749 -10.776847 1.5589786 -2.2870054 0.6770352 -3.362522 0.8399309 -0.71565616 6.7828403 -1.7145509 18.94518 7.9607677 -2.2292888 8.47617 0.9626148 13.396616 0.098650485 -2.039129 7.686055 -3.9478981 -2.0009 2.391395 -7.0309873 1.3656071 5.2588353 -5.5752153 0.34992144 4.360232 3.5370705 -0.52587587 -7.3632956 1.0113341 5.9098845 -7.988782 3.4187148 -1.5120254 -5.820479 -14.278526 10.251825 -2.3796697 2.6289725 -8.147481 -7.646018 -4.953279 2.0311131 5.0132947 -2.2085202 7.963731 4.912454 7.134331 -2.425581 -0.8977887 -1.4663837 -1.2367108 2.2049093 -1.4582374 -3.6441135 6.8475556 3.180253 -1.2183836 -2.900502 9.02945 -0.34727648 -12.463615 -1.9284879 6.382373 3.0396857 -0.5809818 2.5736907 1.5963522 3.230814 -6.109872 3.7095497 3.6679094 -2.3586528 13.902345 -8.48283 -3.975459 3.7874064 9.59907 7.155443 10.044414 2.5281582 -12.200308 -3.4726772 4.074723 -17.62681 14.416266 9.187466 -11.065725 6.1250844 0.8164523 3.259596 -10.581807 13.573652 20.120562 4.936481 5.2775826 -2.9822342 15.555877 10.831302 -8.504781 0.46818548 4.305801 5.07149 21.891708 -7.641985 -6.964126 14.839576 -10.743996 3.0153904 8.922379 3.8960955 -10.056385 2.409549 0.1860744 6.6832776 17.31204 9.096808 17.496056 -3.9032147 -16.736647 1.3709375 -6.7630005 -2.661736 5.125984 -4.1836977 26.560997 6.286687 -8.935882 1.4681319 6.5717106 10.235893 7.174544 -3.1089525 -2.599894 0.5201823 12.742212 11.461592 -3.013069 -3.6019683 -7.8766193 1.3411613 -9.929938 0.90261614 1.8245289 -3.6624346 3.1724684 -6.8425293 3.6228755 -0.07680907 7.6638155 6.824667 2.004347 5.516579 -1.1967565 7.144237 2.4495687 1.7592043 1.6264073 0.9072449 -0.22603293 -0.36820143 6.0678573 12.883678 5.276038 -1.4730093 -2.4550734 0.5850882 0.45887458 8.263072 1.8144587 -2.83744 -8.089236 -3.6401298 -4.2509613 6.722988 -3.4590635 0.24460448 5.7720156 -5.746246 -2.3644412 -1.3082725 -0.917409 9.49577 -5.4801106 -8.87961 -8.671241 2.7599547 2.936016 4.054166 0.94049346 3.1691017 1.6418151 1.7081157 -1.621278 -0.34351438 11.352302 -0.33900958 -12.551136 -4.7028766 -2.262493 -2.6184964 -1.4658393 -2.3663905 9.3868885 2.0099597 -0.101135455 -5.3244495 -2.9990904 -1.2084708 4.485607 3.9136846 -5.971099 5.1701565 6.428631 6.5372252 0.92981404 -14.209285 -5.40648 3.6143355 -6.2197413 -6.489335 3.8756323 -0.28823644 2.1787133 -3.2706037 6.9030423 3.8619874 8.674749 -2.7328293 0.40668732 1.5717524 1.214518 1.672195 15.680833 14.284915 0.0796871 -7.0715137 4.6135964 4.7720866 0.55541265 -3.490609 -0.099830806 -0.7289466 10.431215 -7.5789423 -5.1543336 -4.1313725 11.219045 3.2239125 5.8912616 -4.4431453 16.441242 -3.312551 3.7156243 -13.606886 -3.0300193 -3.7302084 8.928238 3.8346257	2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glyceric acid.
132472366	1.7514714 9.769141 1.8236442 -1.8557312 -3.141125 -25.117865 0.44046956 -0.7107303 16.666378 6.603189 -1.2363127 -5.7294664 -12.398101 11.891569 5.107017 0.19180995 8.299845 -9.794717 -29.47277 15.176074 -8.354696 -19.269712 -15.467847 -6.4386578 -14.563545 3.3671393 1.4681833 10.675474 4.004558 -4.7902246 5.187134 -1.5625936 5.8290715 12.700642 24.628468 -2.2712228 -4.78402 11.454512 -0.48728067 -0.16028169 -18.726908 5.757449 -0.66203135 2.6666176 -2.1605477 -1.3801476 1.3693972 5.623825 -5.839334 26.354607 10.714186 -7.1116033 11.688812 1.2722665 18.78389 2.9123478 -5.302539 13.335363 -5.885738 0.08257918 6.7036877 -11.4988985 -1.2923048 10.136283 -7.682655 -2.7914348 6.01908 7.102885 0.19123136 -13.049119 -0.3791528 5.641915 -11.2207985 5.1372995 2.2032876 -9.826762 -23.55029 16.852694 1.8175426 2.911565 -12.839369 -12.53133 -4.697848 3.3761816 4.6598563 -5.119986 9.754796 1.8558785 10.494168 -6.077428 -0.9074541 -3.3537881 -3.0900762 2.8524504 -6.0231137 -5.113214 10.133439 0.706907 0.25473255 -7.6665335 12.602802 -4.9502425 -17.561792 -2.29449 16.669977 6.5011044 -2.7900991 -1.6412549 0.7669037 5.903477 -9.910579 7.828423 7.328339 -1.376748 23.240013 -13.061054 -5.5215044 6.8794904 16.275372 8.932775 12.864443 2.826157 -15.099919 -8.244021 8.649806 -27.212782 19.561808 12.346425 -19.132524 8.681624 -2.5678322 4.2837605 -16.44382 17.17555 27.994452 7.2654033 10.144337 -5.114208 16.969137 17.897076 -7.0305357 0.3859048 5.0111628 4.7715526 24.217834 -7.3869834 -9.328006 19.522392 -14.316771 2.5200632 10.288508 5.5935516 -9.017129 2.1902874 0.62612224 8.658713 24.93313 10.990279 22.101675 -6.851747 -25.171461 0.24053648 -9.274533 -0.4208562 4.286079 -4.4737 36.421402 9.6747055 -13.883117 -3.4336572 10.945516 13.488702 9.48166 -2.985693 -3.4634984 2.152749 12.769524 13.634237 -4.2771163 0.8464967 -13.804354 2.3948889 -15.872474 -0.33822167 1.5113778 -4.7713194 8.176093 -13.04681 3.993525 -2.058004 8.679645 6.4116235 4.0530434 9.771216 -0.5583599 10.383638 3.3050706 1.9313395 2.3992443 1.5537505 1.2542293 0.55609965 7.8702254 19.040699 8.46252 0.594893 -0.9189608 1.0658789 -0.07417013 11.244704 3.043657 -4.6966863 -11.522939 -4.537928 -5.8142414 11.092864 0.7086069 -1.6509844 3.0340297 -8.583577 -0.63521564 -6.5244236 -2.5863326 12.508803 -3.6672027 -14.332935 -10.9414625 3.905352 5.779188 1.4658799 2.5958376 3.227149 4.9873157 5.0348253 -2.402664 2.2566059 13.180166 0.8166086 -14.809773 -7.1882133 -5.171563 -5.3531365 -4.287423 0.9276218 11.922045 2.222143 3.1145732 -6.483768 -3.9759276 -6.066743 4.855108 4.001919 -9.527219 8.933913 7.3843136 13.0148735 2.0179834 -21.516182 -6.639665 6.618729 -11.070373 -5.994127 3.363093 -0.41946316 0.0321576 -5.8457007 7.2176614 4.798168 12.070509 1.056323 1.6091546 0.67923343 2.0128052 2.321888 21.26817 16.038717 1.4566576 -9.188096 4.745464 8.513281 1.2563431 -7.3502135 1.8392283 1.3956202 10.400727 -13.96381 -10.437454 -8.645284 13.9135685 4.1668835 4.443278 -8.878468 24.441708 -1.5607046 3.9990902 -21.055447 -2.4743576 -8.698804 10.332638 4.3445473	Glucuronoxylan D-glucuronate polyanion is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid anion. It is a conjugate base of a glucuronoxylan D-glucuronate.
86289613	-5.474697 8.067948 0.88022995 -2.388556 0.556607 -22.363588 -4.9449525 1.1889026 7.805889 3.9721951 6.0450983 -12.360636 -7.4501667 19.888573 11.157619 -1.9879386 9.688408 -5.3923726 -30.721373 13.531217 -8.109724 -15.385827 -5.8738947 -8.924467 -5.3868213 1.8682387 -1.11515 12.47169 -1.0284325 -6.028056 2.0037227 -2.326371 7.274931 10.593215 14.030275 3.296448 -2.4296918 8.36118 2.3220744 -2.8761568 -9.742766 4.065563 -3.0555332 -6.421317 0.51182234 -4.020488 7.986916 -0.4091076 2.3121252 22.44832 11.352281 -2.844398 10.254918 3.4350133 9.780638 2.7650502 -10.037704 1.53015 -6.803723 -2.2097826 -0.96912265 -7.7974358 -2.3533554 5.674248 -3.548172 -1.8351319 3.9217575 6.301192 -1.8170545 -2.1553628 3.4307764 1.855161 -7.121591 5.0353436 -1.9481852 -8.582298 -18.943266 20.089966 7.233571 9.078461 -5.8720293 -9.932868 -2.5204957 1.4056102 4.2581124 -2.5256667 6.0065455 -2.2841518 15.1681 -7.127374 -2.4715378 -8.116593 -0.7223535 0.41671294 1.5225549 -2.0570908 7.063731 3.8689775 -3.302277 -3.254766 5.6752734 -8.543846 -16.644867 -2.269109 13.7317505 5.944142 -0.008937474 -3.500585 4.0160465 1.2678019 -10.532032 2.9499094 0.9101193 -2.565914 19.127392 -11.64273 -1.414722 1.5068984 11.007847 11.665965 11.138971 2.6889925 -13.131127 -5.5124626 11.850029 -21.243134 16.007753 11.403957 -14.971019 7.4430575 2.2811687 4.4639482 -16.087536 11.618217 26.204748 9.334163 2.1974852 -6.224775 12.685948 17.970118 -8.8720045 -2.6535494 0.8888395 7.543477 26.128834 -9.602044 -6.6937 11.674792 -16.280241 1.9189372 15.910219 -0.78914523 -21.33784 5.7302837 -5.227049 6.843624 18.947102 6.7606263 12.633386 -12.50381 -15.448339 2.3224227 -6.6277256 -3.837107 13.985945 -4.9541607 31.303661 10.605372 -9.695504 -5.4868817 6.0855355 11.306083 11.560179 -3.8718631 0.35800397 -0.6832022 11.825495 8.6152525 -6.0430975 3.0112495 -3.3970666 -0.67588234 -15.690143 -3.7013102 3.7875497 -5.6505594 -3.4191773 -2.521408 2.5340996 0.7789071 9.007504 2.0902898 1.8115151 5.3026404 -6.387475 4.0686073 4.1757407 -2.024885 -0.5546921 -0.47130185 3.6516514 -9.04711 5.758196 12.6286125 3.3259938 -0.6865642 -3.8550982 -1.525483 5.4029613 8.159908 -0.5430374 4.8878183 -5.3142776 -2.9275055 -0.6052716 7.840345 -1.400175 7.167652 1.3815099 -8.942808 0.60945845 -12.074795 -5.1845074 3.8405485 -8.66278 -9.390091 0.8498442 -2.6501033 5.62182 -3.2007842 5.3834453 11.414307 5.6196127 -0.09190147 -6.6787357 -0.19219945 5.638146 1.2526733 -9.676486 -7.3247814 -2.7923524 -8.894401 -7.5039997 -1.0207012 8.482441 0.37527853 5.1463037 -5.8300314 -4.689553 -0.940029 3.6486251 8.885627 -0.11896473 5.98297 1.4790093 6.039698 3.1904285 -16.876785 -3.9954877 -3.423407 -6.936578 -7.763461 -3.7542968 5.174362 -7.0514007 -2.6473858 3.1418285 3.8435361 7.167362 5.744811 4.7321453 -4.192269 -0.19554009 10.4041195 21.07393 7.81742 4.4014325 1.0164208 7.6697755 3.4039834 -9.171381 -10.0108385 -4.614463 7.808717 12.295236 -10.653104 -1.3743176 -4.495685 16.460121 4.561548 1.743962 -3.322733 20.27797 -4.1893654 5.387678 -13.878984 0.7144959 -6.13226 7.253526 7.2037168	7-O-methylvitexin 2''-O-beta-L-rhamnoside is a dihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It has a role as a plant metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a disaccharide derivative and a monomethoxyflavone. It derives from a vitexin. It is a conjugate acid of a 7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-).
167817	5.442025 4.72341 -3.6888597 -4.6330338 -6.021052 -5.058647 -5.5990124 -0.54437864 0.53469104 8.281557 7.6133738 -11.491817 -1.4888328 14.14702 3.2818668 -0.5426481 9.880543 -3.8711839 -8.414975 4.650085 -7.9773655 -10.286301 -8.036575 -2.5306888 -8.842337 3.4645898 -0.1391509 18.112118 -1.73266 -7.7026424 1.8335752 1.4871854 -3.2128663 7.6953225 12.127782 2.1474383 -2.672001 4.140666 -7.7430854 1.8144137 -5.1425247 0.51887774 13.173227 -4.815767 -5.0656137 -4.616603 3.1601603 -1.2074734 -0.92051816 6.3116527 6.411751 -4.0644135 5.7413864 1.0897325 2.3746474 7.0983195 1.7509056 5.6031823 -0.70848113 -2.023077 5.110122 -10.593436 -2.6263435 12.906816 -2.8780136 -1.6490688 4.1048813 5.3325343 1.0530045 -4.074074 -4.915987 3.069552 -8.9793 -2.376816 3.9231198 -5.451942 -0.9125588 12.140034 5.8893423 6.285994 -3.1055644 -0.43714294 -1.3219762 9.617652 4.183832 -6.8141966 4.33753 -5.1904407 17.047377 -6.022023 2.8533688 -2.4813294 -3.3078947 0.43992683 -1.1167963 7.811733 -1.6007141 4.7896533 -6.0692797 -0.2214277 1.4657414 -11.152098 -7.5432 1.0054349 4.0239177 5.3604813 -8.2915745 -7.350641 -4.4333806 9.301301 -10.06546 3.5951202 -0.32360753 -1.5798562 5.20867 -5.3670635 -0.5603919 -1.3906863 6.2699304 11.548575 5.438373 4.9810786 -3.6078973 -0.74331975 7.894416 -13.934946 11.238103 6.1509643 -4.576204 8.732802 7.5582237 -0.3309731 -11.0467615 1.23156 8.974841 3.3721247 3.0982184 5.379139 12.100522 7.098655 -9.651215 0.62419295 -0.22323117 6.3942604 1.3366036 -9.973772 -8.07787 4.5759225 -5.754196 -0.9360805 -5.7766867 -6.374093 -10.097464 5.473122 4.1887603 -4.2498465 4.0193825 5.92612 7.4833274 -4.143679 -4.1218395 2.9649777 -6.2733707 -6.786089 -11.1878395 0.004800871 7.6648006 2.234849 -4.977791 -3.5868216 -0.17425254 7.4722605 -0.29572546 3.2451828 -3.9070306 -5.6868124 -1.4881887 9.194166 -5.724063 -1.7937843 -1.5946252 6.3730736 -6.786312 -0.96450955 6.45535 1.694329 -5.6811857 4.1591406 2.974092 6.086424 7.478885 7.4563184 4.803627 -8.001381 3.3779798 -0.5115365 7.9610953 0.19723701 2.644722 3.3595889 3.289526 0.5310085 7.1482067 9.752439 2.941451 4.0143166 5.683642 -1.965541 3.3391824 5.296889 -0.031020977 -1.4781504 -6.798846 -7.144082 1.7854371 1.8503125 0.47781414 -1.7927988 1.0568069 1.3815998 5.1400743 -6.601982 -5.770347 0.3473738 -3.3781037 -8.319611 -2.1210485 1.9385157 -0.505164 6.909482 1.246657 1.5776283 3.6908128 -5.7017565 4.8489885 2.3157108 5.717159 -0.51356643 -0.55364144 -10.046622 -8.036684 0.30217892 -4.485243 2.6741407 -5.8581 0.21869375 -0.0997471 5.2567773 -4.4516997 -5.3644495 2.930315 2.594891 -2.028256 2.061676 -1.1665156 7.327986 6.702839 -2.582212 1.8729339 1.6480815 -7.609033 1.6974049 -6.7780766 2.105365 -4.496353 -2.8739522 3.3162055 -1.0825802 5.398782 -2.189503 0.37068713 -4.405163 -4.260846 11.175003 8.14925 -1.721174 -0.0012993813 2.5190225 -1.2756417 -8.279582 -13.756634 -2.2826371 -0.88833874 1.9982247 3.18125 -6.2026186 -12.011727 -0.10552134 10.724405 4.887851 5.7111835 0.9751316 13.8854265 0.26727715 -5.780655 -15.516529 1.8902168 -1.95873 0.4603137 6.6783113	4,4-dimethyl-8,14-cholestadien-3beta-ol is a cholestanoid that is 5alpha-cholesta-8,14-dien-3beta-ol bearing two additional methyl substituents at position 4. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.
146014763	2.3606188 12.295273 -4.2007546 -6.884675 3.112329 -12.6630535 -17.457947 2.9981847 -7.2132297 3.7997704 12.022974 -10.008008 -1.5742877 14.528765 5.0708156 -0.44653004 10.829757 0.71358734 -13.093178 14.301332 -12.514078 -2.5938923 -3.284694 -14.210796 -0.9380599 0.5691959 -1.1103227 12.849656 -0.72811866 -3.285046 0.99315137 2.9519267 7.0249047 7.458509 1.9100432 3.7010653 6.5458446 5.1812096 -0.9091308 -2.7917795 -9.135316 5.3967743 5.6064744 -6.877304 3.6804721 -7.1157837 13.695858 -11.903058 -1.3475167 5.1054444 12.39641 -0.03328824 6.708156 3.8948312 -2.9164708 3.2048016 -3.8239017 -6.473268 -11.165184 0.9807992 1.307478 0.67500013 -6.2817297 4.3379917 -1.3095164 3.205467 -1.1494477 -0.02028516 -1.8891782 6.7329593 -0.6242795 5.5762005 -1.5385197 0.1237855 -4.5319924 -5.9936266 -7.219481 14.244665 18.347113 11.801791 3.687428 -8.784303 0.22264029 2.1948583 1.9977258 -9.057852 0.58606243 -3.4366562 21.258854 -6.8656 -5.688079 -16.716625 -4.1484947 2.1976526 1.2631971 3.331001 0.10706648 -5.466412 -12.143537 2.2697105 1.6592457 -14.772948 -12.0253935 -5.2353134 9.399888 4.9228024 -4.3375487 -9.681738 -1.8603115 9.265756 -7.47817 -2.7117991 -0.5036956 -1.8457649 13.724788 -14.276734 3.5538702 3.199454 3.6389434 10.753104 6.8566732 -5.808814 -8.635185 -2.763824 17.01079 -13.478233 14.997639 10.763562 -3.7933095 3.0011866 9.529255 1.6744226 -19.440964 7.1239624 17.215965 10.845299 -0.7263502 -8.848207 3.1825938 9.615902 -5.2976832 -1.7386401 2.4131696 7.8821073 13.89577 -14.672522 -5.4551544 5.9670954 -11.168988 6.380776 13.094884 -8.199634 -16.393188 1.7287034 -4.594482 -1.2488045 11.707145 2.4118614 1.1940924 -13.539632 -5.2126546 -4.5674934 -9.9425745 -2.9785707 6.114813 -8.207904 20.607794 3.65655 -5.4348764 -4.8999324 -4.0948687 -6.3393626 15.430734 -3.3442895 9.153895 -7.067242 5.3702087 3.4365149 -9.407489 4.991537 13.470839 2.8262177 -10.345238 -4.774655 10.779744 -1.8555808 -13.113192 4.411315 -0.053627282 3.463784 17.501429 -3.571838 0.7403471 -4.284442 -10.593148 -5.3904357 7.7881284 -2.239249 -0.9867984 2.657901 7.9182634 -14.28839 4.199355 4.580078 1.666757 6.0253286 -3.473871 -0.4863597 7.8369646 9.076816 -5.167985 12.979916 3.3725696 3.2325923 14.844345 5.9245057 -5.498075 0.27828553 -7.2090654 -4.379247 12.433292 -16.73074 -15.364924 -7.446773 -10.971554 -1.4234515 12.487524 -5.8156013 4.7535467 -3.4450328 1.918958 17.28757 7.286002 -7.762555 -4.0195327 4.614355 -3.722323 6.344152 2.7637382 -0.26158565 2.639801 -13.105774 -9.804146 6.7116365 -4.703691 -7.522491 11.024178 5.225194 -11.728907 2.3048592 4.469925 14.560043 12.770929 -0.75735444 -10.23327 2.764946 10.428885 -12.388912 6.417322 -13.291427 -8.195205 -2.8555102 -9.0378895 6.697825 -19.038694 -5.907834 -6.0928116 0.44713137 3.4780552 7.3513455 5.441564 -1.6464682 1.9811935 17.491926 24.388254 -12.360965 3.6833286 4.743786 -2.3670142 -2.5030737 -17.441257 -14.744513 -10.753127 13.274993 5.6167684 -9.291399 2.8264666 -5.815396 9.385567 -1.5975013 2.6984043 -0.30834672 18.612232 -5.6413913 5.177542 -14.606865 2.979373 0.040867686 2.9759169 10.552693	(3S)-3-{[3',4'-difluoro-5-({4'-fluoro-6-[(3S)-pyrrolidinium-3-yloxy][biphenyl]-3-yl}carbamoyl)[biphenyl]-2-yl]oxy}pyrrolidinium dichloride is the hydrochloride salt of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide. It is a beta-catenin/BCL9 protein-protein interaction inhibitor (Ki = 2.1 muM). It has a role as a Wnt signalling inhibitor and an antineoplastic agent. It contains a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide(2+).
89609	-0.881477 7.025322 1.3335215 -2.0172462 1.2974014 -12.519265 -3.1883368 1.4853642 3.2070892 2.6104248 4.117697 -5.1673317 -3.6969924 6.2895336 3.4554076 -0.67582476 1.3274304 -3.0768652 -13.47981 6.374672 -5.898564 -8.656603 -3.7982397 -5.118077 -4.949698 0.49374855 -0.72886705 4.7482224 -0.34691435 -4.083989 -0.44190043 -1.0419068 2.4540854 3.644049 6.6608105 2.5149727 -1.4064611 5.700971 0.67601234 0.83751684 -5.947768 1.2503152 -0.49989247 -0.8859485 -0.8220264 -0.7196834 3.7261703 -0.15851697 -1.4756799 7.813376 6.741064 -1.3745239 4.974933 1.0920606 5.651179 -0.40058535 -2.1721153 1.4130373 -4.610634 0.8684692 1.3721402 -1.8696823 -0.6749734 0.9454117 -1.62674 1.8795801 2.2898884 2.6335468 -1.004538 -2.3901834 0.35358527 0.6491753 -3.1985373 3.7215044 -0.97722065 -5.026258 -8.042837 6.8231297 4.2885447 2.1666741 -3.1691473 -6.331908 -2.2731826 0.3659352 2.2001872 -3.2196105 2.5590906 0.17368801 4.9549937 -1.2473233 -1.3501314 -2.9827385 -0.5898373 1.7628559 -0.61844707 -0.88773245 4.4875684 -0.23442435 -1.8656217 -1.4492304 1.763124 -1.373389 -6.403299 -0.9949446 4.316233 2.2422247 -0.31154937 -3.4618232 2.4765499 1.920697 -6.4794374 0.26865283 0.308322 -1.1901299 7.436457 -5.378313 -2.0178714 1.7254732 4.3989964 4.434935 5.024497 0.669047 -6.7515793 -5.1857777 6.1194925 -9.582268 8.326274 5.6762843 -6.048506 2.8326287 -0.698568 -0.64949393 -7.414574 6.491593 8.8080845 4.3901553 2.0476527 -6.0295825 6.520041 6.418479 -1.598968 -0.27668977 0.7164492 3.1790385 13.138132 -3.7726207 -2.8795686 8.582649 -6.140393 1.2089311 7.472842 -1.2749977 -7.459098 0.37264955 -0.43323943 2.4854083 8.196728 2.672961 6.398005 -4.0449057 -7.472466 1.2329806 -4.9436927 -0.4285688 4.3334737 -1.9209493 14.7785225 5.6900573 -6.7275515 -3.3874187 4.848965 4.8857813 5.253539 -2.8612185 2.1762657 -1.0683788 8.054586 4.621239 -3.904866 0.9595312 -1.9005575 0.5661956 -7.772588 -1.6111474 0.76251507 -1.0687925 -3.099307 -1.25022 -0.13087702 -1.0345236 6.0053363 2.3983245 0.49641788 0.8614327 -4.481184 1.0514812 2.427013 -0.12799409 -0.3036094 -0.053438112 -1.1233416 -4.9636955 3.9440672 6.6389146 2.5273807 -0.02381428 -1.2025503 -0.42179105 2.8964982 5.224242 -1.1565049 2.0870755 -3.188857 0.604789 -0.20789647 2.4022007 -0.8887101 1.0080236 0.5574004 -4.069228 0.72739714 -4.695564 -3.147591 0.7403828 -3.104437 -4.118984 2.8814018 -1.9542459 3.375287 -1.8927609 0.63418216 5.863367 2.701866 0.2500966 -2.0226681 -0.0735715 1.0215139 0.94138604 -3.4770496 -2.0818264 -0.46326905 -3.8788538 -2.8734655 0.20083342 3.699661 -0.23653243 4.010206 -2.3044484 -3.3909853 0.6069738 0.9030136 5.422646 1.0309211 0.9786961 -1.0958642 2.1459064 2.395684 -8.216939 -1.7353427 -1.9954369 -3.0830777 -2.4722817 -0.5433579 1.8798223 -2.6754537 -2.150882 1.2464507 2.5414977 4.372551 2.3891523 1.9614966 -0.39879173 2.3567164 4.8755603 11.26658 2.6692834 3.1915922 -0.6270331 3.8249872 1.8851256 -4.3083053 -5.593561 -2.04616 3.1497393 5.15519 -4.2724047 -0.5936112 -3.160937 6.3896937 1.5553992 3.5361347 -0.13977271 9.331402 -3.1362514 4.2227583 -5.570188 -0.46678135 -2.2591045 3.6052117 3.0779674	4-nitrophenyl beta-L-fucoside is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
12178	1.0575027 1.5809429 0.23440516 -1.4232353 0.19882783 -1.04336 -1.6509192 0.6397087 -2.4182782 1.0708374 2.3042202 -3.5779095 0.11730513 0.19318563 -0.53197974 -1.0860813 -0.3898834 -0.4517921 -2.5763717 0.45730498 -2.262963 -1.6557405 0.7208523 -2.6286092 -0.8788383 0.3245535 0.27388042 1.902555 -1.4839616 -2.1894078 0.58087194 -1.8581263 -1.8766613 2.1546266 2.115736 1.579727 -0.65536284 2.226229 -0.52012384 1.4728568 -0.87686807 -1.2890292 -0.3610804 -0.9675011 -2.2115245 0.11037958 -0.3910854 0.786848 0.8537915 2.7167587 1.2991493 0.919417 0.920938 1.4345481 0.3257619 -0.8115897 1.5818256 -0.065676644 -0.83785456 -1.3065058 -0.3762733 -3.6762328 1.9800246 4.0308304 1.6532543 0.13777623 0.79226816 -1.089964 0.071293026 0.34899282 -0.41143155 0.06826031 -2.0633245 0.63384646 -0.5704365 0.6474952 -0.19074357 1.9290508 0.64406675 0.36197644 -1.4204407 0.4807046 0.44919443 2.127005 0.7942667 -1.3334676 1.5237858 0.2057988 3.7423658 -0.73910874 0.646454 1.0256832 0.05538398 -0.6968715 0.62700504 1.5489897 -0.16857082 0.6992026 1.0210615 0.57194746 1.0516212 0.48232424 -1.5516025 -0.6842979 -0.8437013 1.1632606 -0.48549443 1.3630707 -0.88510203 2.1607668 -1.4981772 -0.9699562 -2.591814 -1.080443 0.29045364 0.04102385 -0.53182805 2.2808738 1.7818074 1.5631106 2.226073 0.9965973 -1.3001344 -0.06532204 0.6992294 -2.1313145 1.9738451 2.6723835 -0.4451256 1.1135436 3.3547328 -0.5490688 -2.5249705 1.9134439 1.7622397 -0.8093247 0.26344636 0.9129675 3.4587877 0.19578995 -2.029622 -0.33195814 -1.2974368 1.1187949 2.256166 -3.3704562 -0.36930713 1.2286013 -1.1303514 1.3307343 -0.70368874 -0.04759933 -3.268606 1.3703842 -0.29235476 -0.52100927 1.5209112 2.3462927 2.9114013 -0.75865823 -2.3693435 0.30880117 -1.2355607 -2.1005654 1.8294027 -0.0922341 2.4837434 1.4032925 -1.861389 1.2445959 0.765123 3.8221684 -0.32345602 0.72149473 -1.4129494 0.22071423 3.1836424 2.6654434 -2.217088 -4.1225815 0.21865563 0.5832379 -1.8972268 0.7705959 2.2479508 0.4561358 -1.1435307 0.60839313 1.3865353 1.9373709 -0.15826961 3.2747061 -0.8607885 0.22504687 0.96673536 0.055455446 1.1306384 0.9559157 0.35091618 0.52268255 0.32326543 -0.32486778 0.72310996 1.3744427 0.3114373 -0.6991214 -0.031415954 -0.41035527 0.4777344 1.2538742 -0.32973263 -0.24759173 1.0583144 -1.2484112 -0.15670371 0.64871955 -1.0193609 -1.2878613 0.8763131 -1.4328097 -1.0206 0.9121437 -0.57514757 1.6832613 -4.6057053 0.44738626 -1.5243363 0.81614465 -1.3670236 0.9907491 0.4788496 0.56158906 -0.20949984 -2.0483274 1.9550301 -0.050245576 2.4520996 -0.36801025 -1.4418619 -0.75694054 -0.5180435 0.4439702 1.9597642 -0.4187406 2.018588 0.5624773 0.039817423 -0.6126379 -1.6776097 0.8840902 1.5079699 0.62386674 -0.3196065 0.7929669 0.07716255 -1.1874137 1.6677773 -0.1273908 -1.2789849 -0.3152085 1.2100277 -0.64122266 -0.97683275 -1.2562494 1.8556949 1.1676823 0.6919805 -1.139188 2.7028103 -0.22638085 0.9755475 -2.1353757 -0.5791224 -0.28249305 1.3905472 1.1097801 -0.29521042 -0.15891516 2.1691537 -0.4980663 -1.6039284 0.458844 0.067891896 1.3300558 2.8430548 0.8317833 0.34606487 -0.8241356 1.4006302 0.6194186 2.0134141 1.1051217 2.5720685 -2.0442743 -0.12309538 -3.7494996 -0.17015433 0.4994855 -0.22508293 1.7241683	Hexan-3-ol is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol.
90659832	-2.6403706 3.5024195 0.42867947 -0.34933585 2.6578932 -12.902142 0.014399931 1.57952 5.4532313 3.4393044 2.030603 -4.3602405 -5.314826 1.8290149 2.8244686 -2.5936992 1.1961429 -4.479675 -15.26652 6.605825 -5.6645346 -9.622855 -6.437521 -5.3009486 -4.2219024 0.8659389 0.8301057 5.180679 -2.2085865 -4.480125 0.39079428 -1.5461112 1.3009275 7.0192966 8.150185 2.8521068 -4.3011527 8.897821 0.5146992 -0.02747032 -4.884519 2.0847702 0.10476071 1.8539767 -5.2197347 -0.6044825 0.76927507 2.8237462 -1.3501766 13.181598 4.0275083 -0.051132623 7.0593605 3.100525 7.0770283 0.37138602 -2.3350668 5.167076 -1.7682483 -4.0158153 2.687684 -3.9508958 2.5278842 3.7052414 -5.413127 1.4879898 3.6184623 1.1051924 0.9648639 -1.9515424 2.16144 1.6169057 -6.6990047 2.399246 -1.7580942 -3.8610916 -11.143493 8.45 1.8595667 4.6047177 -6.2100883 -5.1757054 -3.505886 3.8535626 3.1468952 -2.75955 2.2821305 3.1692655 8.345245 -2.0333002 -1.5927016 1.0045321 -1.307409 3.885058 -2.152256 -1.9170517 7.4906077 -1.6489937 0.59670484 1.1075646 3.4412408 1.5862024 -8.442535 0.21538246 2.9528298 1.5577333 -1.3719288 -1.8612616 2.0404468 5.501524 -8.779098 2.6431704 -0.25240153 -1.3392519 8.02555 -4.21426 -0.923982 4.4673896 4.256881 7.67773 6.94213 2.175943 -8.383691 -4.0555325 5.117262 -11.846434 12.293239 4.8568497 -5.594367 6.605177 3.2698648 0.44095397 -6.848847 11.282074 10.900758 1.64407 4.320758 -1.7004077 11.500052 7.6486487 -5.2338634 -0.104962744 0.79567724 2.793494 14.968845 -7.020726 -6.3172984 12.507664 -7.9583936 0.8012836 6.44971 0.764015 -2.66075 1.3937722 -0.9547571 4.575077 11.13073 5.9480686 12.834221 -2.0430279 -11.057592 -0.07850389 -8.108119 -0.3698343 4.4806795 -2.4545813 15.236961 5.406841 -7.6737537 0.7099993 7.2885275 7.5535555 5.631821 -1.6837002 -1.7442881 -0.28113303 12.464786 9.810209 -4.478947 -4.7284336 -4.514896 3.6944377 -6.445867 -0.0026833713 3.6481354 1.8632739 1.0387473 -3.3766181 2.8813312 0.96028155 6.770077 5.9413586 2.9542131 3.6039383 -0.3111171 2.1560729 2.499379 2.712322 1.5781901 0.5541869 -4.2838793 -4.7919264 5.509974 8.778077 3.274833 -0.17822818 -1.2772282 0.70635664 -0.7181915 5.207382 -1.4870118 -2.1734514 -3.509542 -3.0909564 -1.2624048 5.51903 -2.3619044 -2.0737846 1.964475 -2.563043 -2.3475015 1.5790817 -3.843155 5.926881 -4.984726 -5.9396725 -6.333745 3.5074687 1.5492524 4.429654 -0.694676 3.9621568 -0.58455104 0.18805511 -0.87107354 2.038798 8.3545685 0.089111954 -9.405528 -3.6178646 -0.40662792 -0.5786388 0.687023 -1.3501178 4.1481857 0.77843773 3.522711 -5.371652 -2.3999596 -0.4833211 2.5260181 2.9060037 -1.1594146 3.3863764 0.7008891 3.1864662 1.26285 -10.128949 -3.03484 0.33850297 -1.2342448 -4.5986347 1.726876 -1.7679176 3.219243 -4.2145596 4.1222024 3.6435752 5.2359157 -0.72816527 -1.0943584 -0.32741037 2.1941857 2.764654 9.977472 7.8973904 -1.7545626 -5.6071353 5.8252063 2.3718975 -2.2483037 -2.9707928 0.50973225 1.3601876 9.16243 -6.9185696 0.054213993 -1.4758301 8.374542 2.2142215 7.4222198 -5.4781356 11.487919 -2.2909248 2.8417444 -9.855248 -2.1869297 -1.3063887 6.2817874 4.1530147	3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide is the monosaccharide sulfate that is N-acetylated 6-O-sulfo-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a glycoside and a monosaccharide sulfate. It derives from a D-glucosamine. It is a conjugate acid of a 3-aminopropyl N-acetyl-6-O-sulfonato-beta-D-glucosaminide.
445639	2.1413302 3.3008678 0.89790267 -5.6236167 0.6757484 -3.3148577 -2.404931 4.3855906 -5.2404647 3.7782822 4.7283945 -6.5270844 2.1316094 -1.8347839 -0.9314906 -3.8288982 0.66179794 4.852496 -7.698936 -0.28486747 -3.0124626 -2.5742779 0.52233577 -10.621838 -2.1095285 5.954441 0.6995521 7.804518 -4.9391437 -5.0600805 0.1788649 -3.9344068 -0.34415704 5.394962 6.441173 5.5407743 -3.4823956 11.034882 -1.3695748 6.2757893 -1.2426814 -7.0725355 -0.4397268 -1.7604727 -8.478103 1.0818061 -1.7516432 2.462677 -0.9486627 4.7056813 5.445408 3.5095503 5.3532004 5.541381 2.8184803 -5.845972 0.49848387 -1.0801977 1.1393445 -3.2267084 -0.76839745 -8.891764 0.38313642 10.747949 4.382649 0.62106365 -0.28612313 -1.1359305 3.463258 -3.1842191 1.1267914 -1.4723825 -3.8922005 3.9345915 -1.4266149 0.43887973 -0.9798832 5.2136326 2.0526273 0.9095099 -4.966457 -1.3167806 0.8411209 6.8463306 1.4765763 -0.50891536 1.1178339 1.9545187 9.365527 -5.698157 1.9863466 5.4501777 5.8417225 -1.108398 0.27371693 -1.1356579 0.7160678 -0.21216412 3.9812982 5.262135 3.7453194 3.0349116 -4.6180973 -0.8403019 -7.115482 5.116165 0.7103498 1.0590928 3.5003831 6.978242 -3.7762191 4.5314755 -7.683306 -2.416629 -0.31155443 -0.40597895 -1.7186253 4.2113495 4.768298 8.372152 9.645856 2.7998154 -3.1692822 -0.3458389 3.7300804 -12.675067 5.6391144 9.137324 -0.485224 5.7652287 9.366555 -6.2341743 -3.3674362 2.6557634 5.8075533 -2.6206355 3.6399863 2.202464 11.643641 0.70017165 -5.306264 1.2980053 0.7324469 4.2623835 8.452086 -13.178613 -4.809155 8.49519 -7.313561 0.91058767 1.2375917 -1.0876333 -7.0406885 2.6966426 -3.641478 2.6931453 4.222469 8.330742 12.482104 -1.0961254 -9.488364 2.853518 -3.9550443 -5.768317 6.384288 0.48413453 4.3603625 8.374327 -3.9946637 5.8952756 3.1646416 6.718962 -0.6029097 1.6891806 -1.890398 0.11027516 11.137601 3.8415525 -9.414927 -9.153602 1.3108267 0.9581807 -4.0584707 1.2413176 6.7030287 4.0742435 -2.7681727 -0.08490278 4.0667825 7.278632 2.1190763 10.507458 -1.8371162 -1.1477897 -0.06983631 2.2392972 2.4001882 5.5124774 5.0016103 1.4208294 -5.175945 0.07382541 2.5906546 2.6513138 0.8222253 -6.352553 0.9946235 -0.5625447 0.9886782 0.1924969 -3.6438282 0.8677621 4.792069 -8.606127 2.488603 -2.648421 -5.100719 -3.059195 7.359388 -3.3130105 -3.2319937 6.4143744 -5.141387 4.686054 -14.981718 2.575152 -4.591804 0.5230199 -5.2815366 5.6452374 0.91473657 1.2640989 -4.001559 -3.8505657 0.6415662 0.6829771 9.1904 -0.43368036 -4.301268 -0.6987845 -1.6720892 -2.315449 2.1288135 -1.3239006 1.7217828 2.5009568 1.7452884 -1.6247872 -4.083638 7.1138716 6.073537 -1.1100767 -1.7273606 2.0246866 1.7275554 -3.0963988 6.5773344 -5.540402 -6.210374 -4.4928284 1.7762034 -5.18149 -1.8372737 -3.2852926 3.484063 0.6752943 1.9938495 -5.733666 6.4314384 -2.732109 -4.750797 -3.0056539 1.6499155 2.7000027 -0.6106893 9.477001 -3.3407245 -2.2294455 5.437153 -4.3246965 -5.6623845 0.9645064 -1.8968849 -2.0757613 6.698545 3.8595936 1.3111044 -1.5973302 5.963948 5.586688 6.8949127 1.4617273 4.7018056 -0.34335756 2.866838 -4.8884816 4.7504826 0.024833642 3.457589 4.1483335	Oleic acid is an octadec-9-enoic acid in which the double bond at C-9 has Z (cis) stereochemistry. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, an Escherichia coli metabolite, a plant metabolite, a Daphnia galeata metabolite, a solvent, an antioxidant and a mouse metabolite. It is a conjugate acid of an oleate. It derives from a hydride of a cis-octadec-9-ene.
91859396	-3.3782043 9.003949 5.365927 -0.33170962 1.1108854 -25.42624 2.8154418 -0.84819645 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263465 7.2272925 2.1638873 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.8272607 -4.177796 0.4827569 -0.7798535 8.5398855 -1.5238715 26.271612 9.003043 -3.5822322 12.423177 1.5314546 19.237255 0.38725936 -4.7269244 12.057488 -4.1310983 -2.7228746 5.840465 -9.368538 1.5947088 6.7084217 -7.7930436 -0.015222013 5.437951 5.2346077 -1.6461514 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.579743 -7.847579 -20.646643 14.047774 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601194 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694576 11.684587 4.974271 -1.1210828 2.6074607 2.6469789 5.851186 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.404693 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.9457946 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.634181 -0.13913915 6.0221252 -15.0780115 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955717 -9.737084 0.2515691 4.9870863 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.7659144 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.5011555 -10.823299 -1.3619893 7.4627156 -3.439642 35.13739 9.552128 -13.006109 0.07958088 10.114423 13.960609 10.627421 -3.1372552 -3.6944225 1.3371643 16.745968 15.7678795 -3.860646 -1.672817 -13.267673 2.6065028 -12.812603 0.25469366 1.8054115 -4.5890107 4.2632256 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127186 2.684463 2.523518 0.6437389 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.574162 10.725505 -3.2950535 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771401 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.4120045 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500904 13.874313 -0.7299574 -16.94214 -7.776946 -4.6019373 -2.4676201 -1.4848166 -2.5791008 10.932325 3.0399098 1.7972952 -9.004242 -3.2135122 -2.495034 4.3149943 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942214 -18.462202 -8.657502 4.5258384 -9.023317 -7.8240213 3.2131672 -1.0046694 2.3559644 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836344 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.303061 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639527 12.355228 -11.248758 -7.202732 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236	Beta-D-Galp-(1->4)-alpha-D-GlcpNAc-(1->6)-D-Galp is an amino trisaccharide consistinng of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and D-galactopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-alpha-D-GlcpNAc.
73484	0.033119574 4.439344 -3.1852772 0.30641145 -0.35531858 -5.037144 -6.565781 1.2041894 -0.34363902 2.3515658 1.671391 -3.4260151 0.8110034 10.630305 3.5705676 0.30237642 5.5692024 1.3841089 -5.169654 6.215412 -3.5816948 -0.70201063 -2.767339 -3.6672502 -1.0429127 -0.20903039 -0.7826376 8.091751 -2.0815115 -1.9943075 -0.24202171 -1.2451435 2.5414367 2.473551 2.7413926 0.9780077 2.7737498 1.8945781 -2.9866498 -0.3286748 -0.6933696 1.7999737 3.34845 -2.1640916 0.9653295 -4.064463 5.4242396 -3.6501215 1.6318746 2.3453221 4.120124 -3.2783532 3.1625464 0.41810122 -1.091107 -0.78528666 -2.4774232 -2.9619787 -4.161328 -0.6290568 -1.2366908 -0.27946913 -2.9309418 3.2057042 -1.319853 -0.074836284 -3.5988832 3.48612 -1.1385504 0.3405643 -0.31705984 3.2854652 -1.0636854 -2.1181164 0.49764588 -2.672761 -5.253836 5.635719 6.501028 7.2231765 1.3884733 0.34401178 1.2021457 3.9815152 -1.8012826 -2.5003135 3.2482424 -4.678004 7.356007 -4.768615 -1.0267663 -1.590418 -0.82431686 0.5094117 -1.6196815 2.8212504 -2.429215 1.4768205 -4.9989724 -0.5667149 -1.6584352 -6.077352 -6.005765 -0.013073936 5.536226 0.8406283 1.1898189 -5.6697826 -1.9934374 2.0618346 -0.14705683 -2.633313 -0.8265656 -2.1597059 8.157841 -6.143879 3.4570305 2.0180714 4.112523 5.0124774 1.6165721 0.28533784 -2.9780886 0.32466653 6.939726 -6.7902665 5.9544826 3.22176 -1.1335675 4.320569 5.4916506 0.8176011 -7.5647674 2.0301905 8.30547 3.673277 0.7294885 -2.167761 1.5443732 8.779241 -3.4267213 -0.5956169 -0.11278336 3.2241366 6.189431 -2.9353485 -1.7227547 1.591064 -5.741776 3.243256 3.9998896 -2.637818 -10.1635475 0.7455891 -1.0550644 -1.6899041 3.751688 0.26125723 1.2323695 -5.8608313 -3.1433055 1.8676597 -4.42688 -3.3980176 0.81274277 -4.395814 5.4218025 2.8228314 -2.4098253 -3.2959669 -2.6927006 0.52769125 4.7476954 -0.3529325 1.5061904 -2.333356 -0.6658165 4.0504355 -2.6723635 1.3092225 6.7487035 0.951476 -3.2841332 -2.6366034 4.742598 -4.5735507 -5.315625 2.896534 -1.3281615 2.5732906 6.6472526 -0.7461571 -0.41022912 -0.8545599 -4.0396338 0.71997505 1.9198128 -2.1783895 0.03807113 1.4769396 5.56364 -7.952693 2.7200465 0.38808575 1.5343121 2.8846889 1.788285 -2.128451 3.7126143 4.0348773 -0.6135104 5.2510123 0.34033206 0.34579813 2.8686533 2.6932619 -0.20382565 0.896908 -3.8886602 -3.81053 2.6777802 -7.359909 -2.6379282 -2.9419289 -4.998942 -3.0163572 1.4843875 -3.5314748 1.4185661 -2.48041 2.6802404 4.6689014 3.654886 -1.291125 0.09613762 0.5641658 -0.32171524 1.048529 -0.16382183 -0.7797611 -0.98970854 -6.8216805 -4.5563207 0.24874237 -1.2110976 -2.525109 2.338158 2.0512938 -2.2084172 -0.36773324 1.4187002 5.837023 2.1001873 -0.17991403 -3.0740256 0.41363928 4.428657 -6.686192 2.0553362 -2.5441356 -2.190424 -0.30450416 -6.2296104 -0.6032879 -8.547507 -1.3399873 -0.22358885 0.18584722 0.97218657 3.2719274 1.697039 -3.0491142 -1.4424963 8.519405 6.449652 -5.3086233 3.7172458 2.9410155 -2.0267472 -4.202706 -7.5325813 -4.314768 -5.2822604 4.3000712 1.825157 -6.4515686 -0.0943948 0.56571656 4.0993395 0.57219714 -0.35458112 0.24314588 8.226449 -2.0951324 0.07339058 -4.2975807 1.5731195 -1.1778036 1.0764759 3.7435658	Agroclavine is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is a conjugate base of an agroclavine(1+).
53477627	14.511263 24.428234 5.258698 -11.398688 1.8051828 -32.554546 -7.8926487 16.216944 8.814944 21.419992 21.057472 -21.274462 -5.0794606 16.965675 6.953512 -7.895973 14.368863 -5.3643928 -40.8546 18.219845 -29.440287 -27.87944 -26.634361 -17.92571 -26.845762 10.90227 7.526386 31.503008 -8.324771 -21.318478 0.39108303 0.0388138 -0.18997866 22.968727 31.812866 6.870949 0.5560859 22.375454 -7.177955 5.1404934 -20.651367 -0.038350806 5.5760913 -8.020167 -19.83166 -1.2917626 10.784321 0.50711554 -5.1358967 15.351309 27.27949 -6.75816 19.609606 6.9644437 23.208729 -0.3812249 3.0669723 5.356829 -10.794014 -12.436778 12.120153 -19.451414 7.325723 24.5872 -7.818911 -3.8375304 11.251984 8.225661 6.3297057 -4.4301434 -5.6869345 11.985473 -27.515253 8.082479 1.3337238 -3.8820636 -24.042494 15.067176 9.085742 10.042079 -12.5602865 -11.871998 -3.6804662 15.661917 4.728878 -11.477407 19.85054 4.643901 27.877779 -12.40083 0.74962515 -2.5429587 2.2190316 4.515904 -11.470912 6.414958 14.888884 0.41924733 0.8617174 -0.2590236 11.769063 1.8071108 -19.64165 -0.83886445 5.7479696 1.0179114 -9.134708 -7.7852936 0.5490216 30.080202 -28.156807 -3.4042573 -3.8441195 -2.3921885 23.776175 -8.193517 -3.5035634 1.3866619 21.549465 20.213766 23.41061 0.34911495 -30.850346 -2.2914402 17.606745 -34.332188 39.302032 20.908457 -9.376567 26.458559 16.85914 3.109383 -27.321732 21.871456 32.98704 2.9307096 14.2450485 3.0749364 34.387543 21.958797 -8.054816 -4.785797 5.4192133 19.834146 29.143148 -24.779655 -11.754675 32.164936 -27.275942 3.255007 12.79096 0.050299734 -29.720957 3.1207592 -0.30036807 1.33294 26.02065 24.975637 28.897797 -13.380478 -22.153425 3.282413 -26.841047 -15.300023 -4.195111 -14.536357 37.994644 14.917227 -26.122921 -5.1062665 5.3528466 17.33138 11.906065 -4.1988373 -2.461653 -11.16806 25.14687 22.134901 -2.3956168 -5.449953 -1.5089974 5.6067653 -13.716219 -1.6012843 15.41423 0.80268836 -2.4239585 -5.9620767 7.8421917 4.6440363 21.65561 20.538872 6.053737 -9.831529 -4.670123 8.239901 8.475656 -1.9435948 -0.16896176 3.33217 -4.2448936 -7.972244 17.661968 25.134672 7.800948 7.865345 6.6353703 -3.2408223 16.063698 20.187979 4.6099634 -0.13940087 -9.057751 -1.3889856 -2.0291333 15.632974 -2.4480946 4.6972423 12.114534 -1.972441 0.53106254 -16.481272 -11.730213 8.808573 -17.017458 -19.689886 -11.157087 1.6615677 0.6120483 5.115981 0.90081847 12.301549 -2.8604045 -4.5500665 4.107095 4.974349 24.0448 -4.106258 -2.6913383 -12.813339 0.29349574 -0.6934335 -4.816487 -4.445173 9.224959 -0.8618758 0.45468313 -2.6961856 -5.8877063 -8.210669 17.492542 8.585579 1.8309953 3.7876902 -1.5541898 17.01951 8.995342 -24.229294 -5.4355516 2.2151675 -7.1469355 -5.9665675 -5.6507797 -1.5457156 4.0727 -6.6810265 7.8933396 1.6435709 15.645839 -7.489942 -1.4071045 3.2582936 10.555319 2.9631748 33.266983 5.13255 -0.2177773 -16.721373 -1.1977494 -2.5150187 -3.3651552 -11.285309 -6.550798 1.1094713 15.036016 -18.218313 -13.10573 -10.716475 17.43165 -1.4725609 18.610315 -2.2594528 29.18921 -7.5405006 -1.8614614 -30.800928 -2.0417511 6.115084 9.015992 12.08626	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA.
62380	3.5667124 7.5565143 -2.3354049 -4.6977825 1.3297768 -3.8267422 -7.348142 4.1755133 -9.382371 5.518378 3.8507783 -4.6792474 0.12317565 6.132956 1.297184 -3.1125839 4.4111524 2.1890664 -4.4397635 5.5569644 -5.71513 -0.2246032 -4.093921 -7.6038265 -0.5015142 1.2221267 -0.4246454 8.146316 -2.1796188 -6.6630588 -1.3732996 1.1566142 -1.386298 4.5925555 1.7251562 2.5430448 2.6719344 5.1725755 -3.0117826 0.5111164 -5.743634 -0.14678748 6.6859684 -0.140862 -4.243698 0.19576797 6.914554 -6.2241025 -1.8199375 -0.17829967 6.1526027 0.7766596 3.5912263 0.4278716 -3.976995 0.2645725 -0.43799636 -4.3014126 -5.2179637 -0.7414173 1.623689 -3.3274584 1.3057234 7.4393167 -1.8718611 4.191833 -2.9912405 -2.6093981 -0.23734698 1.5430323 -1.5560356 2.8934839 -4.0908895 0.051135376 -1.6008432 -2.876371 -1.1623374 7.395406 6.3981986 6.379206 -0.20625177 -3.9213128 1.8103002 3.3629663 0.3521635 -3.6586118 4.9139485 -0.38612992 10.399694 -2.0550773 -0.9069866 -3.91434 -2.9132187 1.864142 -2.6235106 3.8268583 -3.8689818 -1.2258708 -3.861324 0.99742335 -2.1546526 -6.1599154 -5.6794605 -2.4957795 1.2426081 2.3791513 -1.0486754 -5.4094524 -1.3030362 5.0134706 -3.4978173 -3.4983826 -6.461232 -2.5978048 5.532253 -4.445598 3.3849144 4.0615277 -0.7271763 7.248533 2.153239 -1.7875582 -4.3761415 1.0429211 8.202924 -9.804619 7.515742 6.6458716 3.062344 4.569363 8.812857 -1.3910564 -11.473438 6.221802 7.15139 1.6417141 -0.44660142 -3.4227011 1.7549863 2.771129 -5.0232105 2.3479426 1.6495976 2.461823 7.6944838 -5.517108 -2.4580584 5.105051 -6.3863273 3.3035736 7.0935965 -6.2369194 -6.9114103 1.4570283 -2.2950342 -2.7189782 2.7484848 0.8776871 4.7003884 -7.421412 -3.38551 -1.6654857 -9.827671 -3.6804218 -0.26061094 -4.176698 11.99426 4.603205 -1.8535122 -1.3579248 -0.6920197 -1.6939052 7.154105 1.4116672 2.734898 -3.9139562 4.3493967 2.7085116 -9.660866 -1.277607 8.826038 2.4417262 -5.3502054 -0.31216428 5.3766875 1.247028 -4.939034 4.534206 -2.9576497 0.68820155 10.422195 -0.30208105 1.7110207 -3.0549707 -4.2454405 -3.1136463 2.787879 1.6469584 -0.55299497 1.8098273 2.7415082 -9.19756 1.7407562 2.4995623 3.009522 2.5529494 3.1937394 -1.3419296 3.4899487 5.2398505 0.6168586 5.3446317 3.7800734 1.108315 6.399647 1.0615836 -2.5637822 -1.5852519 -2.6589854 -2.3741903 4.1430473 -6.688595 -5.796733 -4.32397 -7.4819956 -0.66720897 3.4942968 -1.7271017 -0.2766959 -1.3773948 2.0909405 3.5734162 2.4635985 -2.10509 0.25537413 2.746954 -2.0691903 0.8334997 1.2446667 -1.5200016 0.308572 -5.96606 -4.9503317 0.8144466 -3.8143847 -2.9372766 3.3820496 1.4194632 -6.3273644 2.733353 5.2830396 5.8496995 5.1069183 -0.7555047 -4.3360643 1.2522941 5.7031536 -3.3715496 -0.110471904 -7.5734034 -1.329052 -1.3861724 -5.7292805 2.8530984 -3.5378473 -1.4803623 -2.4020836 -0.3381404 3.0803268 6.201147 -1.8427176 -1.094714 1.9101846 5.8327966 10.059802 -6.0095077 -1.9425695 1.4637926 -3.5133452 -3.300285 -8.3845215 -5.7265086 -3.7733536 3.8687563 1.8944601 -1.897485 5.5784006 -2.7405858 2.863016 -0.6917708 2.0972502 -0.17951328 7.908296 -2.5252404 2.0547967 -7.875642 1.8284831 1.6627619 1.2580043 4.418936	Thienylfentanyl is an anilide resulting from the formal condensation of the aryl amino group of N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes and an anilide.
11721134	2.6426516 13.2657 -5.000293 -5.0836368 -6.058687 -10.840198 -11.900886 3.9581556 -0.8180588 9.038058 12.9635935 -7.462962 1.6997695 14.037741 6.194666 -3.7008893 14.05562 0.45280653 -17.86312 8.243033 -4.768052 -11.974187 -7.4400177 -3.3167243 -7.3443193 -3.7972744 -2.0307531 17.015123 -1.1101898 -11.265292 -0.72890973 -3.3555763 1.2486882 7.4211106 8.939589 3.964417 4.4807315 6.5193458 -0.97678757 -0.71700704 -7.335379 8.023024 10.866968 -8.316844 -4.0670857 -7.468646 6.6211557 -4.5779223 -4.064454 3.5649865 14.6656475 -4.3675413 6.6967106 3.729795 0.9316313 5.1469297 -7.568381 -1.5501528 -5.9995527 0.74223834 6.4717875 -4.688835 -4.623341 12.470979 -4.698645 3.9052937 4.6431046 3.8732712 2.362835 -0.38912442 -4.469397 4.384465 -8.697024 1.0645283 1.0410924 -1.9580753 -10.689652 15.277342 7.6774735 14.256753 -1.412942 -4.312822 3.3607929 8.747468 -2.9481423 -7.6002483 2.8386347 -7.931829 17.530434 -5.063169 -1.3677659 -6.22776 -2.41622 3.043606 -4.0862403 3.6012683 2.1412537 2.2301736 -10.210621 -4.921933 -0.9541677 -11.917192 -10.67123 -4.733644 8.332332 4.588267 -1.6523567 -14.163868 -1.6278547 6.4560857 -5.9586124 -2.1187792 -3.4284744 -4.5353765 11.871236 -5.5569797 1.686368 1.187644 6.8125925 9.947074 1.8009751 -1.5854299 -6.0598583 -2.803323 13.943728 -15.613497 12.601853 7.241419 0.3376221 7.55955 6.6468024 2.192898 -14.186932 4.6370354 14.871695 7.4293575 -0.118848994 -4.9398727 7.7906227 13.643101 -1.7887836 0.4487583 -1.4279056 5.186779 10.837436 -12.453957 -7.010464 5.090728 -10.874108 -1.9188561 6.318179 -5.671399 -18.736061 4.5460916 2.8268356 -1.5135232 6.347199 2.908107 6.5289874 -12.219662 -4.7070236 3.9377508 -4.903738 -5.1314697 -1.4770763 -4.000397 19.85806 7.5178747 -12.372373 -7.379519 -0.26280007 4.384182 6.6025505 2.241777 -0.61864287 -6.4123626 3.8628016 4.282265 -5.046448 2.479905 4.542492 0.6081332 -14.520185 -3.8947413 5.0429506 -0.77160037 -16.312132 6.580091 -0.5627345 0.838707 15.253922 2.205592 2.5695667 -4.800837 -0.41088894 -3.0315316 14.7028 -1.1595505 0.3644486 2.5266948 0.87919056 -10.596404 4.201744 11.344501 2.4338958 5.4846992 8.312426 -2.5001156 11.981564 8.383367 1.7075658 7.4965053 2.0945055 -5.6092196 7.7123103 1.7093228 -2.863759 0.6555711 1.2520769 1.5187172 7.2600713 -10.952959 -9.800829 -2.4243495 -7.9278674 -3.3531716 4.7295294 -1.0357382 4.354448 -0.351016 3.5178368 10.06877 6.320778 -5.0338893 -1.3838315 2.9733067 -1.4515424 -0.92089593 -1.8175068 -8.470502 -4.7239876 -5.2556458 -10.158216 2.6855938 -5.0450883 -7.301546 4.069154 3.8283482 -9.320138 -3.3236215 5.430458 7.4523506 1.2050894 -2.0140638 -4.197792 6.4028873 6.7332726 -5.31085 1.9823891 -4.9886017 -7.088523 -2.3474247 -9.309866 1.035799 -10.642882 -5.496153 -1.6393056 0.5387031 4.3276925 1.678541 2.2380195 -4.367261 1.1796407 16.462244 11.90538 -6.693306 1.8830223 8.148103 -2.5759175 -5.035606 -18.016306 -9.342958 -6.393201 10.908092 3.664061 -6.8739486 -2.7818434 -1.7755469 7.991687 2.3449566 5.4938245 1.559002 15.267422 1.9765145 -0.18124893 -12.363624 5.163371 -2.851254 1.4395268 12.332292	Scutebarbatine E is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene lactone, a diterpene alkaloid, a pyridine alkaloid, a benzoate ester and a butenolide.
10323393	-1.2988561 3.5917478 -5.5929537 -6.720149 -4.45209 -8.762855 -5.394341 3.461885 -1.0083783 5.885382 11.14952 -9.601969 5.3999496 14.6852865 9.196798 -3.062483 9.747592 -0.23091559 -18.454157 -0.9745841 -0.7991538 -10.455823 -2.6786351 -11.475482 -0.4792314 -3.2699773 3.9147856 20.132454 -4.6768823 -3.1142373 -1.1756259 -1.33559 6.5240097 4.0441933 6.6371818 5.8846827 1.5415456 3.6472123 0.76486194 -4.9413543 3.6393075 -0.68083096 0.14439303 -12.458547 -1.6871926 -2.2536724 7.924945 -4.734562 2.758787 10.435804 8.980461 -3.201501 9.168762 10.797481 2.1325452 3.204287 -10.284274 -5.663521 -4.3221908 -5.5638766 1.0614982 -5.120416 -2.7477393 9.346649 -5.1756372 0.015387505 4.652716 2.1965568 2.561665 5.470417 7.4899015 -0.073207125 -7.601037 1.3324848 -2.1994495 -4.7943835 -11.674576 11.44264 11.718665 2.7296855 -3.2208567 -4.676517 -2.7608507 2.1274164 2.4650192 -2.4529567 -0.8878355 -6.990446 11.638657 -3.8603253 -1.8860403 -3.3970783 5.0037336 0.71495557 0.9307155 2.973239 5.010816 1.4438463 -3.0991216 -2.5534 3.943165 -11.115194 -14.317205 -5.092873 3.7433693 5.333803 -2.3230674 -3.2003121 4.5625005 -1.4254594 -5.6327286 -0.88751966 -8.895304 -3.2578828 4.9596047 -9.339586 -1.4761041 -0.016947448 6.453914 15.64319 8.75701 2.1770096 2.092924 -0.2843306 9.188254 -15.398456 10.482528 8.439479 -6.5277987 8.245753 5.793236 0.7714976 -15.767492 4.0632753 17.70514 5.224006 -2.220319 0.675468 16.066128 15.279756 -9.205841 -3.112416 -3.1950862 10.568876 10.831179 -20.58287 -3.7781136 0.28404114 -15.699165 2.8662155 3.1773906 -3.1318805 -24.86629 7.737789 0.18291451 -0.2161437 10.270828 8.319518 7.2139316 -11.805891 -12.520911 4.8479815 -1.6497537 -10.061917 7.0700374 -3.6396956 11.3962345 11.270642 -6.810782 -5.2601624 0.17343058 9.461684 5.895286 0.76647377 -4.4516854 -3.1074202 10.293189 8.285899 -6.596002 2.0840292 4.2011094 -2.799742 -15.226774 -5.4028926 8.774412 -2.4628468 -8.477978 2.8547943 0.70698607 2.8679934 3.799464 7.7476225 4.5833845 -0.70332575 -5.076936 1.9145646 9.519008 -3.7313492 0.79752624 2.8743165 3.2642443 -9.257129 5.6678514 7.0480604 -1.7111346 -1.6390247 1.1413403 -6.260748 6.2381997 0.53749734 -5.6945853 8.424461 0.88857335 -8.612902 6.239459 0.56840277 3.333397 1.4653425 2.817762 -3.6410499 2.878829 -1.9141535 -8.719306 3.9463644 -12.439623 1.2157428 3.1965253 -1.4105704 1.748361 -2.7819576 6.3022466 7.2373095 1.2261796 -5.1361365 -1.1216363 0.80228126 -1.5028538 -3.760075 -3.4609008 -9.730527 -0.4783812 -3.9940407 -6.0936456 -3.1340196 0.30341792 1.2542953 2.867852 0.65557605 -3.1325927 4.8789988 3.2448432 7.3496914 1.7618495 2.9765031 -2.5956964 -4.2664332 6.356117 -11.104403 -0.5425502 -5.146161 -1.9937422 -13.034538 -8.573184 3.1677308 -9.276842 6.6432524 3.6983676 5.279323 4.5341463 4.027617 1.5936005 -4.8247504 3.0710804 15.006418 7.1336045 0.49361682 4.1566076 8.147635 4.7351274 -1.1123735 -19.856276 1.3037999 -10.528644 4.8603 9.771161 -8.473744 1.2716452 -0.5214999 15.974709 6.386406 5.556013 3.1243422 11.616465 1.514602 0.21203412 -9.437152 5.3069525 -1.2449456 4.383061 4.931146	Nymphaeol C is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.
44233477	2.2601845 5.030104 -2.3671353 -5.271744 -2.8702624 -8.325584 -4.136855 3.978924 3.2733698 5.9876733 6.699242 -6.1882753 -1.1459676 7.2357044 5.305557 -2.4620805 12.159118 -0.37228197 -15.710345 5.320077 -4.170608 -16.427158 -5.0738373 -3.2467272 -1.9163306 1.9306719 2.5295177 10.908458 -2.788125 -8.908387 -0.07131128 -4.2614193 2.125219 8.967553 7.619242 4.189829 -0.5852431 8.203263 -1.4287413 0.46505028 -4.912516 3.7736752 7.313519 -8.60851 -3.8268805 -2.3860133 2.692804 -0.47122064 -3.1874912 9.185177 8.466813 -3.2833264 7.8037987 4.7981353 1.8235257 5.8996882 -4.11258 2.420757 -2.9049444 -2.3770754 8.365429 -6.0732083 -1.6537074 9.144849 -5.1882033 -2.867955 5.265386 6.703385 -0.028556943 0.15619472 -1.9258515 1.6095284 -8.555304 1.3244379 1.305403 -3.8182733 -4.1841135 7.7365093 7.0726156 9.734892 -3.0594265 -5.761192 -1.5756015 6.9456434 2.1917741 -4.9491763 1.7577718 -2.3529012 9.929693 -3.2230484 2.155289 -1.0110888 -1.4825295 2.4248855 -0.10756404 4.578814 3.7745872 0.82652456 -8.7588 -3.7218773 1.2885215 -8.0463 -10.292337 -2.6780405 8.502216 3.6558473 -2.4334164 -8.35176 -2.1623814 5.661728 -7.9716115 0.82419723 -0.47044396 -0.59733796 9.537076 -4.506455 1.5243617 -0.5397322 4.387214 10.314615 4.443177 -0.918945 -6.8704457 -2.8059897 11.089253 -11.628853 10.712062 5.675365 -5.3881054 8.407972 4.8433847 2.298704 -11.055626 5.861699 13.816272 3.5797825 1.1148254 -0.20170853 10.760988 10.824773 -2.5820565 -3.4847722 -1.1876915 4.893853 8.775428 -9.779494 -7.864223 5.8501306 -8.468784 -0.45057997 4.0324125 -2.679536 -13.171071 2.4970758 -0.25517517 -0.23267275 10.067231 5.395986 6.323857 -7.520564 -8.80019 -0.12171543 -5.210839 -4.4956565 1.0728714 -4.103477 16.350725 6.990838 -12.461787 -5.352711 1.3780947 5.494217 5.3011746 -1.7641374 -0.3819672 -2.94535 5.890649 6.498266 -5.0390296 1.9136593 2.218637 -0.13247028 -10.6577635 0.008069649 5.7693243 0.47432888 -9.848264 4.5343933 1.080902 3.0228434 9.556883 3.3415422 0.66128826 -2.6483483 -0.99937963 0.44840676 8.976191 1.1055889 1.9349878 0.33206737 -1.5148163 -5.5828786 3.3012848 9.360001 -0.6945306 0.25570908 6.1557055 -2.2092004 5.7819953 5.7608805 -0.9806654 5.8030295 -2.4714777 -7.040443 5.914217 -0.047587037 -4.902808 0.25088617 2.3293147 -1.8651526 3.7870193 -5.591854 -7.3553896 2.7984755 -7.8593874 -3.609471 1.7626278 1.3227758 2.3410387 0.7676391 3.543357 7.1014147 0.4759454 -4.2492123 -1.8935716 2.5226357 4.593827 0.16350439 -3.6546233 -9.017729 -0.055055637 -0.93124944 -7.754732 2.0320435 -1.3536392 -5.6277313 1.8976767 1.47175 -5.2668653 -2.6359248 6.0083356 4.531984 -2.0952787 0.89468324 -1.5692962 3.7738202 7.3017497 -5.846159 1.5561304 -4.2256947 -5.2610345 -5.210124 -4.284601 3.594501 -4.847242 -4.0692225 2.795909 -0.6735398 4.459076 -1.6830081 3.3891451 0.04913065 -0.1544897 11.261265 11.225175 -0.33973074 1.128808 5.486921 -1.325326 -1.615327 -10.386271 -4.4954867 -1.9689133 5.106795 5.2984276 -6.5203347 -6.1258683 0.75808054 10.135004 1.6989431 6.7470713 -3.6998105 15.558694 1.0173594 -2.2875834 -13.019434 7.51 -2.6221046 4.7228723 7.838473	Platensimycin A1 is a polycyclic cage that is the 5-hydroxy derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
54672081	7.580924 16.13102 5.4543567 -5.9001827 -8.733782 -33.541252 -5.215401 -3.3967183 24.571384 17.167192 11.468429 -15.099558 -17.059284 28.863214 12.820412 -1.9855858 28.187908 -15.543686 -47.50203 22.854555 -11.151793 -39.70224 -28.370527 -4.9829865 -28.232548 5.2105064 1.3151137 31.195936 2.3334885 -18.886187 8.053788 -0.2909459 -0.18416631 20.347141 42.83665 -3.0536745 -8.708709 24.256552 -3.6835878 -0.9789699 -25.672052 15.351078 19.3672 -4.619673 -6.8076878 -4.5206685 -0.8301852 8.872226 -4.5873055 36.85708 20.331709 -16.762953 18.6947 1.2263935 25.37576 14.60376 -7.8234363 25.59567 -8.060158 -2.24908 16.634144 -21.80193 -4.909082 30.95936 -16.878683 -4.7533755 9.440139 7.890006 4.0662513 -16.491114 -8.727234 7.640974 -25.623753 5.4861565 8.489443 -14.012335 -27.875095 35.169918 3.5112963 12.958889 -20.685862 -13.316195 -7.1920724 16.784117 10.854759 -11.5708885 15.9008665 -5.030527 28.192047 -10.987258 3.6249294 -3.4247153 -7.5007777 8.268206 -4.783167 0.26753908 13.588508 8.8381815 -7.648587 -12.143054 15.667188 -18.036898 -26.996595 1.3074836 19.533386 16.49136 -9.891586 -17.82445 -2.9288948 20.62805 -20.601873 17.083666 9.226706 -4.7021914 34.578426 -20.137306 -5.921453 5.828848 24.60997 22.815628 17.476997 10.990541 -20.361542 -9.552303 21.633324 -48.59714 36.89687 16.255007 -22.018795 23.699026 0.6344521 6.4634523 -33.244843 26.756088 45.46108 15.864664 12.833082 -0.91403824 36.7462 32.17915 -20.282957 0.8099312 5.8265905 10.742522 34.25852 -23.975082 -21.520922 29.650194 -23.311695 2.7180135 4.2152886 4.2802143 -23.272253 9.343859 8.404767 9.320948 32.18061 23.064648 41.708553 -13.630768 -35.17931 5.5719204 -18.22938 -7.0337806 -10.022227 -1.9035172 55.69704 16.83243 -26.799593 -4.2671943 18.974043 28.452826 9.221182 0.48251334 -9.431262 -2.0214295 15.396872 28.058754 -8.700563 -0.34342444 -22.838556 8.854137 -28.377949 -0.5741359 9.327031 -5.9317384 -5.2921944 -8.384649 6.0037956 -0.9060371 21.746258 16.187376 10.407757 1.0192859 10.432999 9.913388 15.592283 -1.027651 5.6209807 8.824102 3.298331 2.8399253 15.937258 34.075214 13.342652 5.376102 7.2550817 1.2797552 4.718008 21.771511 4.6072965 -8.947177 -23.378918 -18.496948 -3.5229015 15.437557 -0.71510434 -3.9045773 10.077791 -2.3913212 4.981736 -7.969604 -9.791879 13.001916 -5.027478 -27.246351 -19.185587 10.366725 12.235188 16.60464 1.2823577 5.473343 10.340019 -4.567747 -0.19428429 8.084689 22.239174 -0.9197011 -25.81231 -24.643496 -12.218517 -0.7647778 -9.63321 1.1115507 4.050936 -0.92844045 0.36115563 -0.9081962 -10.04606 -13.302235 5.774959 7.321425 -13.8912325 8.106297 10.764823 25.904335 4.1677556 -28.364326 -4.10147 6.1052856 -24.020058 -5.2953534 -4.1450906 -3.1531909 -2.9966283 -13.30475 11.87058 5.719734 20.243307 -7.621987 2.2696574 -2.2305093 -3.2058845 19.273928 31.062199 17.325085 -6.675886 -7.4670577 5.4825287 0.8979813 -15.971085 -10.618719 -0.05030396 2.064075 11.333714 -21.349197 -23.27078 -8.726736 29.665127 11.20657 15.7331085 -10.070292 46.104065 4.2093816 -1.0155916 -41.15941 -2.7574022 -12.739002 14.877608 15.912053	3-O-[3,4-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside is a triterpenoid saponin that has hederagenin as the sapogenin. It has been isolated from the stem barks of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a primary alcohol and a triterpenoid saponin. It derives from a hederagenin. It derives from a hydride of an oleanane.
54675764	-0.36216363 1.7660179 -0.7088502 -0.88395 -2.2467434 -4.286438 -0.41133565 0.7866311 -1.4316044 1.7519507 1.5601003 -2.3543062 1.2019551 -0.8452411 0.62426066 -0.9209306 1.6800584 -0.4261583 -3.7326307 2.1922452 -0.7881457 -2.9390142 -0.29985252 -4.6950555 -1.4651488 0.1931794 1.5716892 3.5262363 -1.5803772 -3.1159542 -1.6747484 -0.44322592 1.4966439 3.0866597 1.9045616 3.1238642 -0.19984856 2.1945078 1.5486476 3.4942305 -2.0537565 1.6433592 0.11528513 -0.6012088 -2.0517201 1.4067768 -0.039788336 -0.05767244 -1.3288541 0.6267811 2.391696 0.56911784 0.05282946 2.4258657 1.2837892 1.2009665 -0.36254644 1.0197606 0.6295903 -1.5501338 0.8804944 -1.8181249 0.34010953 2.3854487 -2.9166615 1.712477 1.7018163 1.0795573 1.4960822 -0.50913495 2.9225488 2.7831173 -3.2229447 -0.7549433 -1.6229776 -1.9600965 -3.2647994 1.1709206 1.0018388 1.9658489 -1.729621 -2.4947608 -1.1222988 1.9805167 1.5933172 -2.433103 -3.542705 0.9394775 0.91017354 0.35575873 -0.1118948 -0.5446284 1.2174085 2.7358584 -0.76782167 0.006422542 0.68391246 -2.5429566 -2.2904835 -0.6118198 1.8209504 -1.4568478 -2.4959133 -2.2695193 -0.61750615 0.00062796474 -2.4135747 0.44134662 0.09291567 1.5297861 0.36323494 -0.39443707 -2.6100492 -1.798087 0.19988807 -1.2450265 0.09388894 3.2722197 0.82026136 2.7915466 0.71982753 -0.31864905 0.18536028 -1.359251 0.320939 -1.4574385 3.345919 2.9651544 -2.2838182 0.5621129 0.58101445 0.58367324 -3.6706007 1.6692683 3.1031816 0.9769398 -0.6627237 -0.5716349 5.888757 1.203951 -0.46353054 0.43706626 -0.5607025 2.3077605 3.6304767 -5.404223 -2.4927435 1.6334908 -0.10748263 0.76941264 -0.5513253 -1.1508938 -2.2799423 1.0332246 1.9318192 0.6624528 3.573033 1.5377399 3.3579648 -1.087919 -4.366156 0.9854542 0.7498707 -1.1837343 -0.11420347 -2.042495 5.1769395 3.2954476 -2.4371495 0.019486059 0.110806465 2.0512044 1.7246889 0.8651902 -0.5073308 -0.00021377951 4.274348 2.4564545 -1.5151572 -1.5721264 1.969921 -2.6595225 -4.7158 0.2979011 1.4471844 1.0629716 -3.373145 -0.27905658 0.34791997 -0.072327 3.1862235 2.2689517 2.5279043 -0.8030856 -0.5365972 1.2490987 4.197914 0.11964086 0.9694801 -0.6299707 -2.5009658 0.8447474 0.122432604 2.5517058 -1.3117647 -1.1455857 2.8575175 -0.76708615 2.0950477 1.0902544 0.36725348 1.4511782 1.0719854 -1.2290043 4.5790763 -0.8385947 -2.143708 -2.240649 3.3394608 0.059832186 -0.29516795 2.6486173 -3.318758 2.4221668 -3.2326312 1.0856565 -1.2600361 3.4792628 -0.7619723 1.036257 0.8755668 2.2142026 -2.1797345 -0.5835061 -0.070035815 -0.36693862 0.29927564 -0.89327675 -3.7824159 -1.4652827 -0.2830081 0.6770353 -1.4141743 0.54260427 0.22468145 -2.264111 -0.58307314 -0.20378211 -2.553386 -0.603755 3.3129454 0.4122979 -1.3323697 1.1566803 -0.4405293 -0.74879193 2.535087 -1.1282214 0.25387836 -1.282462 -0.40720764 -3.7367997 -0.5621542 -1.1206863 -1.3821819 0.67454183 3.2047577 -0.15287489 1.088468 -1.9179019 -1.2249557 1.1214887 2.279107 2.727679 0.80137277 1.3553033 -1.8004661 -0.576818 -1.4378309 -0.32121933 -2.8502145 1.9432027 1.6199511 -0.84527755 -0.09188609 -0.8772068 0.70687395 0.16905777 0.75711703 0.7692635 4.0306106 -2.0999753 1.0433645 -0.8935747 -0.7655771 -2.1950834 0.43100655 -0.1190505 4.0404253 1.9819034	Enol-oxaloacetic acid is a dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid, an enol and a C4-dicarboxylic acid. It derives from a butenedioic acid. It is a conjugate base of an enol-oxaloacetate.
49791971	4.547864 7.4813857 -1.3020823 -13.723991 -7.4762435 -8.257889 -3.6057835 10.813281 -1.725225 15.027481 14.649056 -8.961909 7.77372 6.2872653 6.758903 -13.494708 8.741214 0.63038445 -22.338099 -8.563169 -2.1837187 -13.3001795 -10.663023 -14.771782 -11.359246 -0.56557065 4.2961245 28.71001 -8.902724 -12.440216 -4.0871334 -0.82572997 3.407053 5.1788535 19.661736 7.8744783 0.4264884 11.111753 -0.55051816 -1.1713476 5.2127547 -3.4393022 0.40177646 -16.039614 -14.808087 6.6743855 1.7096331 1.7990776 -2.155591 6.06769 17.192364 -9.218595 16.429367 15.010707 13.180255 -4.524125 -5.4015236 -5.07986 -6.2093525 -12.786966 11.740768 -11.442807 1.9788728 20.518696 -5.9530687 5.7422667 7.075886 -5.4435062 15.236373 -2.4617476 7.011427 8.666883 -23.82058 4.6535363 -4.20802 1.265689 -14.172964 6.209636 7.574721 -6.7391586 -10.041877 -2.3836372 -6.0580387 6.473777 2.4148674 -0.88770264 7.325616 -1.8981414 13.522528 -4.16392 -2.700753 5.3125772 16.008211 0.5968886 -4.2628703 0.6451642 14.809194 -0.2533273 8.160413 -3.4008384 10.507203 -1.3613962 -13.9912405 -6.73557 -9.498107 7.1589856 -1.1070582 -6.363973 10.84678 12.98578 -9.988143 3.8938115 -17.812536 -3.6524718 0.7074526 -5.151473 -7.3371463 2.7699797 11.780695 20.023636 18.072958 2.0330467 7.515567 7.2700157 4.9444413 -29.79639 19.355324 17.100697 -2.618074 18.58377 10.810295 -3.3659835 -18.831785 12.359132 18.995846 -1.7153541 3.7978005 7.0498004 33.913067 17.011879 -10.880001 -0.5589425 -4.2524896 13.287238 13.223118 -40.84787 -4.3111396 11.893881 -24.370533 3.4276137 -7.778733 0.53196955 -28.723225 8.4249 8.307824 -1.1276379 11.906906 24.022022 28.62207 -11.129538 -24.112494 8.478696 -7.746062 -16.419315 3.212232 -3.5042546 7.522149 17.343533 -17.991148 4.482457 10.1947975 21.4456 -0.261824 4.9868784 -11.234767 -8.753687 21.898848 16.60891 -3.96488 -9.84199 -2.2585387 2.9111514 -14.625753 -3.4961598 12.580179 4.1934123 -9.168433 1.6730528 2.2548795 3.1392689 3.6396298 24.981367 7.621995 -5.8498974 1.7977825 2.3971841 14.792403 -0.20112178 1.1966212 8.65957 -5.8763003 0.15279959 10.387339 13.78931 -0.16696589 -2.2329834 5.3577843 -5.4535565 7.747415 5.2217727 -10.788609 4.999896 -0.66132164 -16.705385 5.2260604 -3.868185 5.0839643 -0.8124766 17.43694 -0.5413517 -1.1762265 12.80118 -13.001742 8.817942 -20.146425 6.0299506 -6.3499603 3.738641 -1.1131805 5.256053 1.1805167 7.117185 -6.358134 -11.741027 5.9766355 1.5593896 10.331295 -12.046942 -9.191023 -15.137415 -0.2708679 8.828261 0.1437312 -7.4403067 -1.0120509 5.3012075 -0.87124527 1.6582441 -5.2891655 11.445728 5.7955933 -1.3586662 0.9889097 2.254192 3.7201385 -1.448169 8.268021 -11.830145 -5.143408 -4.834168 -3.6458118 -16.002169 -6.726121 -1.2000335 3.0510995 9.361234 5.4969683 5.251328 8.285168 -7.1552176 -7.7619205 -2.4255657 9.735027 4.5602345 4.877176 13.010931 -1.4079819 -1.2598486 6.4768496 1.2712433 -15.274256 12.671474 -13.849174 -4.628495 10.362383 -5.1866174 -3.5981154 -4.814915 17.522842 12.186791 17.27464 6.313691 11.333641 2.6843863 -0.23766938 -13.227664 1.3321166 9.986312 6.9562097 6.89161	(1R,2R,3R)-prephytoene diphosphate(3-) is trianin of (1R,2R,3R)-prephytoene diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a (1R,2R,3R)-prephytoene diphosphate.
52951513	-2.1209118 2.9243093 -1.6453093 -2.167604 -4.3058825 -8.89765 -9.246363 2.0660405 0.104294255 5.3682723 11.4397335 -10.887275 -1.3124715 17.507927 9.578022 -3.3400633 11.481639 0.53521705 -19.009018 5.91389 -5.717577 -9.816875 -0.5299885 -6.490704 -3.2909572 -0.087526694 -1.8000977 16.394457 -3.4995408 -6.1338634 2.4719877 -1.3864491 5.5037527 8.078142 4.5019164 6.933311 1.2435315 4.301882 -0.91803616 -3.496498 -0.050996363 5.038555 1.089503 -13.997189 3.6516764 -7.102345 10.280853 -6.7012806 2.3417337 8.28175 9.915267 -3.1779866 9.293184 5.8577833 0.39596537 6.8121085 -4.823263 -4.9973493 -5.461898 -4.3061156 2.9612536 -6.8821816 -3.679078 7.906153 -0.60494244 -4.8096085 5.897765 2.7798305 1.5571678 5.3153396 -0.75932705 0.19246343 -4.9259853 3.2696774 -0.8656514 -3.154378 -8.461922 14.487435 10.347433 10.792464 0.04410778 -4.2769766 1.1080496 3.1722922 3.4909093 -3.876205 0.72333944 -4.3289385 15.668877 -4.718657 -2.765672 -8.484919 1.8848678 -1.9186459 5.0946665 6.1588387 3.5589879 3.6953948 -2.774516 -0.26197857 -2.2718887 -10.689388 -6.697639 -3.9777036 5.737748 4.5674486 -1.1062787 -7.709864 4.2615447 4.6601596 -7.552168 -3.72375 -8.6037655 -2.9331272 9.043162 -3.1065953 0.38448352 -1.0228288 4.6054177 9.202465 6.613195 0.16121319 -4.236035 -0.36590356 10.209223 -13.971426 10.585666 8.461483 -7.056895 8.157891 5.485121 1.0239319 -10.8778925 3.8308344 13.721357 6.5782514 -2.3052785 -0.2857684 5.0648527 10.533957 -8.272646 -4.011472 -3.1547256 7.322304 13.45671 -14.054614 -3.3482318 1.2199671 -8.499236 0.86500233 7.491749 -6.157742 -19.270721 5.816745 -3.4274569 2.602093 6.2572656 3.3073206 5.512303 -10.352485 -5.0330453 1.9659426 -3.7044737 -7.1646137 9.963692 -1.6617036 14.156385 10.086528 -7.4511704 -5.036081 4.0166545 8.40451 6.136868 -3.1516979 2.0135589 -4.733407 7.085446 6.1225567 -7.0908947 1.802973 6.2941904 -0.94070685 -10.809387 -4.8033147 5.5683866 -1.866272 -10.147727 7.9653378 1.5198951 3.1550412 4.602923 -1.748613 1.5283208 -1.4876026 -1.1789255 -1.4672992 5.7659373 -3.8522592 -0.95358163 -0.103933364 1.5173357 -7.28081 2.9574037 5.1847477 -1.1727233 2.3047469 -2.2301528 -3.5677514 5.962588 1.901593 -2.6196718 8.269191 0.10916935 -2.458708 6.4187307 3.0062642 -1.8046527 7.7174454 0.50254005 -2.0828953 6.5394363 -12.299549 -7.853691 -3.1456842 -9.547772 -3.955604 9.870093 -1.6064446 4.6432896 -2.839432 5.51848 14.632864 3.2902133 -5.8769736 -2.0051694 -0.8458422 -0.3560432 0.69370914 -2.2704537 -8.30848 0.2666506 -4.4948325 -5.4098277 -0.96198523 1.3005288 -1.2401804 4.444003 0.10472721 -6.8450575 0.3462155 1.1294951 9.05925 8.394051 0.45757392 -5.6356792 -0.6328498 3.7946987 -7.1185374 2.1133528 -7.5391564 -2.7782872 -4.893948 -6.5975785 6.090011 -8.00241 -1.1288719 -1.8953693 -0.65258396 1.8021383 4.357894 5.4273124 -6.0867968 -1.1502147 11.004715 17.038599 -2.5421023 3.2884262 7.4698596 2.6964195 -2.1103263 -15.096008 -7.3831496 -11.250107 11.063985 9.226538 -5.613778 0.06755084 0.8403803 12.818902 3.9251647 4.281613 2.906019 16.36104 -6.0500526 1.4964176 -9.614583 1.1263111 1.7202014 3.2805626 9.483774	Pierreione A is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.
121232653	-5.687523 6.566429 0.51556253 -3.7473888 -0.89331305 -14.534809 -9.489666 -0.97000414 -3.618143 2.4187517 14.555393 -12.279682 1.5325632 12.750973 7.78431 -1.6557924 1.4439162 -0.5102127 -18.78706 11.862232 -7.047188 -5.040032 1.4506165 -11.028068 -4.036171 -0.64181364 0.10796441 14.002562 -5.0924745 -4.271152 1.9833443 -3.971866 2.9250996 7.325097 3.426463 7.846874 0.16262507 6.240885 -0.43859366 -0.90584 -2.592075 4.166405 -1.3774749 -5.5872 0.50362474 -6.606778 8.213592 -5.8589883 -0.40930727 7.720636 8.875364 0.77834874 4.1014647 4.2372384 -0.30728936 1.6688138 -4.836811 1.1755545 -4.1703143 -3.8385482 -3.3096173 -2.4053009 -2.3228862 7.2244234 -2.437821 -1.3812613 3.310883 -0.3227521 2.7985072 0.55168027 3.4062274 2.4738698 -1.8676939 2.2263138 -4.9723806 -3.0613756 -12.232679 14.705353 9.809553 12.2164755 -0.49339265 -6.778308 -0.50835687 1.3855157 1.6991928 -4.6359267 -5.4591827 -1.4458852 14.996663 -2.1834028 -3.2450297 -8.213124 0.5889269 2.5342822 3.575886 3.188056 5.2169485 -1.9369919 -6.0342884 1.2298237 0.37130836 -5.317383 -9.420157 -4.595082 2.1080785 3.222978 -2.040126 -7.014671 3.7753768 2.977333 -6.9333467 -5.01005 -6.9031477 -4.523783 9.027987 -2.885896 0.36557877 5.6125717 1.117181 7.7114286 7.180935 -0.17971303 -6.3747697 -4.3295436 10.376733 -11.647291 10.553216 8.694824 -6.4836893 1.9957019 3.8746974 0.023854405 -10.886917 4.159941 9.687664 3.967131 -0.23986594 -6.082049 7.5805736 6.6783047 -6.5828114 0.39471155 -1.2814484 2.8977711 16.002487 -12.811411 -4.295862 3.970125 -4.2883773 2.8469667 8.306045 -4.426259 -12.652332 2.460804 0.4713717 5.539128 7.2721353 1.3186896 7.0119658 -7.8642173 -6.9594116 -0.045371532 -3.886338 -1.8801965 9.813937 -3.3378615 13.143261 7.189401 -5.072976 -2.293997 3.9223318 5.11009 6.8135796 -2.027568 1.3313973 -0.60132223 11.515637 6.2153025 -8.020048 -2.850929 3.9916327 0.15801466 -9.739472 -1.4772911 6.4781756 0.43573666 -6.4015894 2.592964 2.0638337 2.276981 6.4145093 1.552015 4.130397 -0.58523446 -2.3987794 0.5696116 7.946913 -1.7609862 1.1285942 -1.5421607 1.441098 -5.8512216 6.761646 5.787374 3.9768531 0.7154307 -2.4206765 -2.2619472 6.386635 4.717444 -2.5494833 4.667638 0.48087817 -0.38028818 5.687864 2.190351 -2.777671 2.9592874 1.5864055 -3.7139204 3.02542 -5.9391055 -9.994895 2.59343 -9.162996 -2.2222366 5.0641375 2.7702835 0.64364994 0.36862102 3.8914082 14.516281 0.35006106 -3.7176194 -1.4724263 -1.9526274 -0.33806542 1.5068786 -7.2160463 -2.366426 -0.3284558 -4.5434794 -0.46387905 -1.6419704 3.1631508 -0.09960209 2.2009223 -2.829409 -6.162964 2.7843266 0.70050555 8.069277 5.858091 0.8526653 -6.1215224 -3.0295324 3.5081778 -6.9587708 0.38256395 -4.132281 -1.6372819 -7.3853335 -2.7135727 3.4245918 -5.742341 -0.8964742 0.2508376 1.9593475 1.457997 2.9212058 2.5222657 -5.600389 -0.9868367 9.210885 14.208531 0.0018558502 3.648775 3.2663019 5.0381155 -1.5123919 -12.475699 -5.468033 -8.009521 10.2499 11.014024 -4.921785 6.5109496 -0.46294945 9.163421 0.9527035 4.73308 -1.2527804 11.6320915 -6.95489 2.0332146 -6.6927357 -3.031605 -1.5773454 6.2108088 7.9617515	(2E)-3-[4-({1,3-dihydroxy-1-[3-methoxy-4-(sulfooxy)phenyl]propan-2-yl}oxy)-3-methoxyphenyl]prop-2-enoic acid is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a primary alcohol, a secondary alcohol, an aryl sulfate and a methoxycinnamic acid. It derives from a guaiacylglycerol and a ferulic acid.
145742	1.6103668 1.7354854 -1.0274724 -0.35236043 -2.03607 -1.4548918 -0.6205799 -0.36967152 -0.87944776 0.5717394 0.017861903 -0.8758817 -0.822476 0.21090946 -1.1743944 1.3513185 2.2466986 0.7979698 -0.54363036 2.4864955 -2.3973596 -0.46707666 -1.4337409 -2.1187608 -1.444662 0.83579004 0.114953965 2.0449471 -0.86875224 0.5835171 0.36235166 1.370863 1.4528838 2.4846685 2.3490505 0.14480348 -0.7880095 -0.19442186 0.49026918 1.0870439 -1.8124107 1.4851631 1.2552087 0.36414647 -0.047204226 0.007667914 0.26986817 -0.1970097 -1.0716243 0.9137532 0.92325735 -0.17790043 -0.11284601 0.6468084 0.46736512 1.8318329 0.41681623 1.3650742 -1.4457401 -0.2138765 0.9406502 -1.0004268 0.2719703 2.4065137 -1.4215277 0.38478833 0.0023891926 2.0008764 0.9179404 -0.97566956 -0.1671027 2.8791225 -1.6603342 -2.1887882 0.81902575 -2.8671186 -1.4567542 2.6648011 1.8970479 1.6220498 -1.5199528 -2.394017 -0.40700716 2.6075735 2.666877 -2.282118 0.08408414 -0.20356923 3.4753149 -1.5196791 0.3660627 -0.61013216 -1.6294987 2.4268072 -1.7017248 1.9957377 -1.3601801 -0.89719117 -1.1604584 -0.46452117 1.2423165 -3.1574507 -2.653769 -0.8680837 2.4743671 -0.01900835 -2.5852296 -1.4731686 -1.742724 2.5781028 -0.7691599 -0.36657456 0.34920102 0.41370803 2.1923382 -3.1034505 0.37527043 0.8975869 1.7122406 1.8080724 -0.35789776 0.45054162 -2.5537632 -1.7671274 2.7103631 -2.694181 4.359413 1.5346934 -0.5913981 2.1545634 1.356727 0.69884056 -4.1371856 2.807041 4.278073 0.6237991 2.088517 0.6536418 3.1686513 2.1631935 -0.77135754 -1.1481085 1.0175941 2.9566743 1.6015004 -1.7068579 -1.8133397 3.4595232 -0.74561805 1.3679972 -0.92704177 0.5844401 -1.4319435 -0.41375348 0.3469038 -0.6938555 3.2391255 0.6026746 2.1905434 -1.9267151 -3.0855877 -0.16128786 -3.3007908 -0.63171995 -1.666005 -2.686759 4.5623875 1.6046649 -0.83086485 -1.0705717 -1.4386644 0.4501863 1.759397 -0.5095628 -0.22695762 -0.26499516 0.3219173 3.1064072 -1.1779782 0.72351974 0.5888484 0.13459243 -2.6785097 0.6591534 2.3433826 -1.0370301 0.35227773 -0.58390844 0.31968272 0.554606 3.58419 2.0703983 2.7361088 -1.4823163 -1.8405689 0.90291524 1.7451086 -0.06952782 -0.002048593 0.009770665 0.53212297 -0.3165354 1.6079786 2.603736 0.26981196 1.5756247 1.1814382 0.86136657 -0.5922436 2.7758493 1.2612824 -0.013067369 0.043331172 -0.109393924 3.552338 1.0027282 -0.679775 -3.2380726 -0.596939 0.66771173 2.0520384 -1.1612916 -1.5661112 -0.5725585 -1.0263568 -2.1532602 -0.79746 0.10440743 -1.5424074 0.97233236 -1.7323174 -0.1985799 0.33680698 -0.032622404 0.4871173 1.5935588 0.52309406 1.0051638 -0.21179774 -0.9083634 -0.2460745 -2.4162297 -2.236761 0.96783936 -1.7852811 -1.3086126 1.3195475 1.331329 -1.2317883 -0.18225713 2.6832047 0.8697806 -0.36818883 0.9690658 -0.7346546 2.1726875 2.6699023 -3.4971688 0.632522 -0.8060908 -3.2678356 -0.09720689 -1.6636772 0.6054157 -3.0524735 -1.358022 0.411886 -0.63499665 2.900097 0.72185636 -0.74418664 0.74209464 -0.025556177 1.5574893 1.9220554 -1.2311323 -1.6271303 -1.7989444 -2.075363 -1.4110136 -2.8547044 -1.3741901 -0.412139 -0.25132287 0.23716882 -3.0528505 -1.3445455 -0.50760156 2.1458924 0.057131566 1.9205873 -2.646431 2.8725486 -0.35367277 -0.8400608 -3.1191068 0.43122253 -1.9867702 1.0663768 1.6163051	L-proline is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has a role as a micronutrient, a nutraceutical, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a member of compatible osmolytes. It is a glutamine family amino acid, a proteinogenic amino acid, a proline and a L-alpha-amino acid. It is a conjugate base of a L-prolinium. It is a conjugate acid of a L-prolinate. It is an enantiomer of a D-proline. It is a tautomer of a L-proline zwitterion.
197082	-4.0812488 5.744002 0.7253563 -2.75885 0.79988676 -16.031103 -4.467262 2.6618373 4.9936996 2.131728 7.0945873 -10.817438 -3.576398 14.9415045 9.424606 -1.1348746 6.99128 -2.6609352 -21.83151 9.575558 -6.4384975 -11.406584 -3.1559126 -7.7675023 -1.7234263 0.83376414 -1.1729064 9.3001585 -2.1991432 -4.5565066 0.274536 -0.6679982 6.0944066 7.17267 7.626353 4.625045 -1.9890008 5.957765 2.512699 -2.4032013 -6.214806 2.1517923 -2.027146 -6.599121 1.9635745 -1.5870464 8.559978 -1.2827759 2.4618392 16.04594 8.768932 -0.81625694 6.323946 4.189946 3.9870188 2.497805 -8.3569975 -0.31344318 -3.856451 -1.4410199 -2.5727866 -5.8028884 -2.2218437 2.3901503 -2.6088266 -1.1336645 2.7701542 3.6496437 -3.1053128 1.6096175 5.0696573 0.28581476 -3.3115504 2.7569816 -2.61443 -6.985606 -12.989717 15.860682 7.686319 8.175244 -1.6132585 -7.944105 -1.0104991 0.7366525 3.2655706 -1.3282738 3.651677 -1.3496871 13.059743 -6.343344 -1.8668593 -8.318656 -1.3068222 -0.03707125 2.683583 -1.2840092 4.799593 2.1125312 -5.0392065 -0.3431146 3.0778935 -7.614182 -12.638339 -2.332075 9.606647 3.3217528 -0.89672494 -2.280398 3.8789778 -0.33320794 -7.740299 0.5264775 -0.17033581 -1.6008884 14.114462 -7.971689 -1.47828 -0.44954818 7.3957143 10.463064 8.995575 1.3478212 -11.054611 -4.5761123 10.303291 -14.091713 10.155044 9.081848 -10.269731 4.517182 1.5627694 2.85448 -12.272971 4.7366123 19.910156 8.835569 0.21859641 -6.1927605 9.75871 13.246461 -7.478685 -2.1175978 0.15508604 6.5664616 19.811558 -9.509493 -5.304836 6.4934745 -11.315176 1.587419 13.817704 -2.3724968 -18.177086 4.1297445 -4.517797 6.018429 13.445671 4.6270647 6.3277555 -9.808767 -8.214774 1.238607 -5.4348493 -3.5242984 12.638576 -3.7371376 22.161543 6.568676 -4.5461674 -4.2486863 2.946234 6.273471 9.953808 -4.572588 1.191853 -0.4357363 9.724225 5.123385 -5.025427 3.9131472 -0.69628805 -1.987731 -13.472854 -3.5233407 3.905708 -3.609311 -3.94363 0.5194919 0.44880506 0.5088463 8.015575 0.735809 1.9629353 3.768211 -7.6316395 2.3616266 4.4792385 -1.5792392 -1.5339897 -2.0066135 2.370718 -8.983226 4.789563 7.59616 0.589006 -0.5668426 -3.6341565 -2.3087544 4.444025 4.683121 -0.8080642 6.2345476 -2.862979 -1.0816541 2.1270123 3.95758 -2.0609064 5.7066083 1.1550728 -7.0713243 0.99794567 -9.645192 -5.618977 1.4041257 -7.201021 -5.4894485 4.2438183 -2.8394563 4.449466 -5.1284633 3.8294463 10.023774 5.2776103 -1.5201975 -6.3263497 -0.98624516 2.5600736 1.4437072 -5.055618 -5.117512 -1.026238 -8.660378 -6.6284347 -0.18102092 6.11689 -1.1198657 4.443736 -3.688914 -3.8919158 1.3129503 3.133112 8.266154 1.614088 3.1554594 -0.52607906 3.0358996 2.4891975 -11.898102 -1.771354 -5.394475 -3.0920806 -7.4488215 -4.3277793 5.265523 -7.4593515 -2.1149006 2.4951653 2.0836089 4.289581 4.9102993 4.282825 -2.2603555 -0.8997374 11.579632 16.052872 4.7433124 4.4666224 2.2457993 5.7251134 1.5555011 -8.0570755 -9.108281 -3.8568707 6.3454165 10.540908 -8.4862585 0.6455474 -2.5300148 12.8566065 4.157667 1.142227 -1.0520972 13.833979 -2.9447002 5.1284294 -9.379298 1.8896278 -4.5502343 5.3161125 5.4227824	Cyanidin 3-O-beta-D-glucoside betaine is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a beta-D-glucoside and an oxonium betaine. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-beta-D-glucoside(1-).
122198202	-2.292457 2.5368605 -0.82208306 -0.6630525 0.11068398 -7.6437297 -5.3479223 -0.5410621 -1.7826691 2.3113575 8.372767 -5.97762 1.4653196 7.75689 5.179996 -2.4849806 1.2154086 -0.09664892 -9.264327 5.9457088 -3.2312355 -1.800359 0.97224164 -5.0377913 -1.9243747 -1.9348986 0.26883113 7.086821 -3.7461874 -0.95919013 -0.111696854 -1.0091244 1.2254803 3.782582 2.3474858 3.6609514 0.5999498 2.6587033 0.46879756 -1.817185 0.2450991 1.8898122 0.10357837 -1.837628 0.37625477 -3.687883 4.822738 -4.363577 0.21953197 3.1873894 4.6197433 0.6561838 3.031218 2.7609303 -1.3879285 1.53618 -4.887727 -0.61308175 -1.6741381 -1.993706 -1.1132705 -0.47496435 -2.8170853 2.764632 -1.5550356 0.058869794 0.95567256 -0.11922462 2.0553074 -0.12016976 2.6172652 -0.45910746 -0.5857224 0.81731796 -1.9795439 -2.7485309 -7.48753 8.563569 5.829389 6.5414143 1.3282877 -2.690759 -0.13283274 1.4719949 0.221052 -1.9759718 -4.508637 -1.9314694 7.468302 -2.2032652 -1.454204 -3.2109907 0.51129234 0.9780894 1.1160971 0.117524646 4.026375 -1.4684561 -2.5728464 1.229267 -1.0500185 -3.2478485 -4.821701 -0.42399913 1.127402 2.6437864 -0.67844605 -5.600005 2.4552672 1.0422105 -4.7386136 -1.2341623 -2.922769 -3.2118738 3.4721048 -0.7302843 0.8007214 2.7724833 -0.068782225 5.1819367 4.0598416 -0.62127995 -1.7521013 -2.880396 5.6903152 -6.611002 5.8941183 2.0433667 -2.5868587 1.8029534 2.2280316 -1.2133486 -4.3748355 1.973071 4.007029 1.8297644 1.6357069 -3.1919415 2.010916 4.764079 -3.0083134 0.6633993 -1.1353835 0.5887451 7.9224024 -5.4934034 -2.728785 2.1803172 -2.0018313 0.39546275 4.1165414 -3.3252995 -4.8981147 0.9942312 -0.16076535 2.2151089 1.7329909 -0.10578364 3.2558286 -3.7789109 -3.0051146 1.2714407 -1.950955 0.3428406 5.8570113 -1.2635201 5.23622 3.9326336 -3.0244908 -1.9712214 2.6039488 3.396607 3.5825534 -0.23144422 0.46880522 0.3197347 5.099413 2.9150884 -2.488834 -0.214656 1.9861333 2.4908948 -4.9875436 -2.3190317 2.7458656 0.00030580163 -4.213811 0.56943405 0.60886365 1.099499 3.1796622 1.321456 3.0583704 0.49874327 -0.6561576 -0.22405633 5.114229 -1.4791174 0.8165317 0.07109487 0.82420176 -4.4932733 3.3009994 2.9106133 1.2821938 1.2116615 -1.2123055 -1.5826315 3.7935784 2.8664489 -2.6982234 2.517838 0.9217452 -1.0444026 3.5850103 0.63988787 0.26799062 -0.2317799 -1.1012292 -1.8108772 0.37857667 -2.7981596 -5.410803 0.7991015 -3.4089823 -1.6526814 2.6848283 0.7047525 1.1729059 -0.06298962 1.7850419 7.9793496 1.7730515 -1.5338007 -1.0101631 -0.8751284 -0.61887676 0.0051724315 -3.7200496 -2.0262914 -0.7918801 -2.2447896 -0.005479155 -0.7575417 -0.56645125 0.6245153 2.4121091 -1.650821 -3.2739365 0.98369086 -0.79742867 4.2901664 2.8935318 -0.17471954 -3.1737852 -1.2917637 1.5410503 -3.312435 -0.105519176 -2.9450362 -0.22939593 -3.4899056 -2.5984015 0.9730557 -3.7545784 -1.1624066 0.046762034 1.5593283 0.090757854 3.6700683 0.80881953 -4.1708336 0.19620599 5.768456 5.25135 -1.2401023 2.703694 3.181939 3.5928047 -1.9941927 -7.3646207 -2.217793 -4.647159 6.2074986 5.528562 -2.7201848 4.2884855 -0.32808274 5.188589 2.0184574 2.642292 -0.00050130486 4.968673 -1.9081537 1.4226815 -1.7357405 -0.8590477 -0.3515123 2.654765 3.7274995	Isoeugenol sulfate is a phenylpropanoid that is isoeugenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate, a monomethoxybenzene and a phenylpropanoid. It derives from an isoeugenol. It is a conjugate acid of an isoeugenol sulfate(1-).
4609868	0.9348397 1.9445596 0.9173565 -2.7743335 -2.424014 -4.6315427 -0.15604371 2.342732 -0.76028705 1.5996066 1.5056181 -2.590657 -0.008771345 -1.455282 -1.8983797 -2.7352667 -0.8434953 -0.39228302 -2.6770527 1.2535449 -4.3515325 -4.2702594 -2.5084329 -3.8223388 -1.3913867 2.039878 2.3593817 1.9284343 -1.2229885 -3.3979926 -2.0897574 -4.0322495 0.29275903 2.5130587 1.9793925 1.499794 -0.13070355 2.787926 -0.4914517 5.503855 -2.0413923 -1.5179641 0.7591839 -0.23916642 -2.9054275 1.537459 -0.357514 0.5945692 -2.1700966 1.571027 3.7907655 0.6589911 2.0165644 3.1018724 2.6008472 0.29170188 1.8154366 -0.770293 -0.91293883 0.0035775155 0.30930975 -1.8734592 0.8897417 1.3576213 -0.70849997 1.1194278 2.249129 -0.47829652 1.3716606 -0.85962343 2.0003119 2.6414638 -2.9585423 -0.8310013 -3.129716 -1.0299629 -1.9145201 -0.5370919 -0.15829521 1.2944977 -2.1297607 -3.5947027 -0.90394926 0.15242507 1.283884 -1.6479315 -0.2762372 3.6805198 0.71174586 0.8143458 -0.57329947 1.0687798 -0.7234653 1.0471697 -1.36846 1.4980452 0.82655776 -0.68469834 -1.6513947 -0.030442402 1.9588728 -0.15770106 -2.4314127 -2.9488497 -2.2097604 -0.43919355 -1.5106167 -0.60872996 0.40371814 1.5730911 -1.6738561 -1.1160455 -2.299791 0.6631241 1.4844242 -0.49670613 1.3973057 0.0061901957 1.8336091 2.064712 3.384188 -0.6753756 -2.2921462 -1.3527294 -0.17122784 -2.2159379 2.7657747 4.205544 -0.2840599 0.1598753 3.4599028 -0.3731542 -2.636572 1.0442402 2.5623116 0.73773646 0.41260412 -0.8348299 6.1180015 -0.55170107 -0.7562736 -0.16502213 0.15520157 4.0087 3.9652605 -4.3086133 0.20631519 1.6980904 -0.19054028 0.9241512 -0.020784698 0.4266313 -3.9924755 -0.8105085 0.8010112 0.14486831 3.9470425 1.7463609 2.6710346 0.15893474 -4.8580093 1.7452935 -0.3712693 -3.111481 1.0282128 -3.4808977 3.001266 1.2270443 -2.793092 1.8397666 0.013756126 2.8125062 0.5132064 0.34741843 0.080982916 -1.1358172 3.7822366 3.2906773 -1.0551993 -4.8403683 3.175549 -0.34038204 -3.0974104 1.7142262 1.5099611 -0.27436012 -2.2906647 1.2921423 1.3958058 3.0224986 3.4364672 4.727044 0.04984331 -0.64206815 -2.7716684 0.8797941 1.5300529 1.9623926 -0.20092519 -1.69886 -3.343633 0.066438295 1.6852535 2.8835058 -0.22305793 -1.3042161 1.2215797 1.2706336 2.0641243 2.1851442 0.026961049 -0.6433976 -0.38431072 -0.7631351 1.9329925 -0.5242102 -3.7926729 -2.15869 1.8573838 0.2562933 -0.08224432 1.4708285 -2.165146 2.2409658 -4.863933 -0.72035336 0.060490415 1.4337543 -2.7995245 1.0766772 0.060091265 1.5517465 -2.145029 -1.4479401 2.0875916 -0.6653252 3.1253605 -1.2778845 -0.72106683 0.0023878962 1.70109 0.2560307 -0.8249777 -1.0119737 2.7117867 -1.6007172 -0.27937105 1.3132597 -1.7184973 0.5035843 3.5025377 1.3847734 -1.1615977 2.2051775 -1.0409126 -0.24524015 3.1152651 -2.211959 0.16924125 -1.0189679 1.7382079 -2.6049197 0.7509595 -0.6321824 -0.0798796 1.7411773 0.53021395 -0.1666749 3.0673046 -2.3191214 -0.7214601 0.94271255 2.979542 3.2872434 2.9382029 1.2627416 1.3203629 -1.0166776 -1.784408 -0.92876273 -2.1596239 0.12121208 -1.2598791 -1.0398148 3.4894848 -0.42063597 0.17584369 -0.6337345 2.0448859 0.14306396 5.6571813 0.89342743 2.7531087 -2.2253857 -0.8799579 -3.3126264 -0.47516203 -0.019756317 3.8743596 1.2182033	2-hydroxyglutarate(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. It is a dicarboxylic acid dianion and a 2-hydroxyglutarate. It derives from a glutarate(2-). It is a conjugate base of a 2-hydroxyglutarate(1-).
57376220	7.2414804 21.688786 4.9896355 -10.34093 9.170601 -26.211044 -3.802117 19.0758 2.073509 14.565372 17.266138 -19.257854 -0.47857243 5.9980874 4.1480865 -10.592945 5.704691 3.333078 -37.69143 12.753111 -22.546253 -19.202036 -18.226086 -24.807985 -16.904821 12.787458 4.047492 22.029379 -10.940069 -16.434633 0.8920733 -2.9468002 3.6554582 19.200552 22.363718 11.077444 -0.2837038 28.541037 -1.2861117 8.019787 -14.091853 -5.7921214 -5.254807 -8.980457 -25.623518 -0.7445531 4.955729 2.5703502 -2.238425 14.252468 23.994385 2.1373856 15.563502 14.900261 20.988537 -10.531078 3.8524084 -2.1518486 -7.1815915 -14.85631 2.781973 -19.61093 11.829535 25.0113 0.102430984 -0.9632871 4.017429 0.72377765 7.148869 2.6899662 -0.16527705 5.2916613 -23.006212 13.786685 -1.6024879 2.9982016 -17.161936 12.929711 5.8545823 6.5375175 -12.827408 -10.569266 -0.3261682 13.701272 3.2225235 -2.4472427 14.871315 8.2984295 23.827269 -14.476982 -2.3283 3.646355 11.509551 2.6341887 -4.967801 -1.8785397 15.29398 -2.869454 10.318558 9.24983 13.724037 12.659268 -14.829723 -1.6139811 -7.3761835 2.0355244 3.5779135 1.6236763 10.172779 27.941584 -20.313036 1.2484946 -16.659107 -3.6807842 14.37555 -3.7612991 -3.3008897 4.355318 17.020351 19.845776 24.74137 2.079587 -30.545334 -0.85940325 13.27705 -30.622799 31.945917 20.994175 -2.1661098 24.260363 20.81291 -4.612184 -19.67444 21.782633 30.753592 -1.5589042 11.740315 2.84488 35.172764 15.144148 -6.606636 -4.0885496 4.994601 19.51895 34.326305 -32.289703 -11.131578 33.43137 -29.307903 5.3824925 18.868093 0.14164601 -27.205275 6.342567 -12.412856 8.787739 23.7729 27.818733 33.566372 -11.909486 -20.11527 2.3181179 -26.669569 -14.571023 13.940077 -9.336591 33.394184 18.425259 -18.045948 3.0033069 9.746671 17.378584 10.895544 -5.9619627 -0.35579687 -6.832616 33.32131 12.106645 -11.653108 -13.224402 2.3641431 -1.6466799 -9.384865 -0.82251287 20.75563 5.2968545 -3.0148263 -4.2127533 6.53572 4.9471927 16.760191 19.872608 0.65139073 -5.1925473 -5.61591 8.61615 2.364833 1.9212446 1.450576 -0.822153 -13.09681 -11.337496 14.61168 17.986462 3.9158182 -3.1460836 2.8720694 -3.2486281 11.172193 13.151278 1.0978534 3.9396708 4.675412 -3.505033 1.4801837 11.183686 -11.56635 7.4858675 18.530884 -4.2696404 -6.3225126 -4.875771 -11.619457 11.297 -29.009972 -8.443551 -9.330205 1.6042753 -3.3092449 3.7483785 -1.0211482 13.286657 -11.469007 -8.137597 -1.0122528 2.6677475 25.532269 -2.8989372 -5.991042 -3.3400111 4.9817204 -2.7066147 1.1401331 -6.579862 13.922359 0.565312 4.02142 -11.232643 -6.513597 4.04216 17.891174 6.520069 4.0115128 2.3194401 -1.5700217 6.152345 8.014886 -25.954674 -10.921408 -6.2589507 -2.5658295 -13.1812935 -4.9424925 -5.7485986 10.453351 -4.469105 8.724888 -3.275506 14.083144 -8.426767 -4.482037 2.706924 13.739606 -0.7468661 21.11558 13.743836 -7.1169205 -16.377934 5.5392613 -1.3270857 -2.1607094 -7.777599 -10.1304 -1.6523204 18.047289 -6.938833 1.2849108 -6.5688305 13.42105 -1.067182 19.73125 -2.5533056 18.567062 -5.0040483 5.219635 -22.303116 2.6232612 7.6129675 9.845142 11.11148	Nonadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a nonadecanoic acid. It is a conjugate acid of a nonadecanoyl-CoA(4-).
37542	-0.7658544 5.2159824 0.016346008 -1.7217038 1.033038 -9.31602 -2.988326 2.6272285 4.191517 2.6774251 1.7559764 -6.1369343 -2.8283753 4.2648535 1.3796957 -3.1426337 2.2953515 -3.1832218 -13.033907 5.191398 -3.3571587 -4.915121 -6.816483 -2.6780596 -4.1044474 0.5512488 -0.62318635 2.6070764 -0.08746907 -4.987141 1.4429817 0.4711741 2.4913008 4.348536 7.421287 -0.3986861 -0.97508657 3.6396565 3.0600598 -0.33025825 -6.12463 1.3815186 -1.056922 -0.26305008 -4.006383 0.45638883 1.0173895 1.2914025 -1.0557643 5.9527173 4.2957325 -1.4117535 3.6706939 2.043159 5.41045 0.30476457 -1.970412 -0.396828 -3.0611157 -2.3280253 1.3529123 -3.331349 1.3685825 2.092486 -4.3502007 0.866368 1.7658523 1.939608 -1.5863616 0.0109680295 1.042498 2.0196238 -4.9672594 0.3573349 -1.606849 -1.2535747 -5.5710115 4.198339 0.67180234 3.8715427 -2.4531698 -3.7650483 -1.1405203 3.391783 1.4149003 -0.37013873 4.502816 1.635299 3.1749218 -3.307329 -2.3968437 -1.9072962 0.47811472 0.46425736 -1.411856 -1.2765565 2.5805626 0.470016 -1.2331898 -0.68789274 3.2882304 -0.47109067 -6.3515644 0.119163625 4.2760096 0.22275169 2.1070752 0.9337695 -0.5224717 3.8317993 -2.046877 1.2061484 0.2162228 -2.1596155 7.2618914 -3.7855563 0.40413326 1.830225 5.67194 4.7240276 4.4894266 -0.9857272 -7.2165227 -0.12686846 2.8482418 -7.543051 9.41954 3.9541183 -2.4762936 4.388494 2.3244987 1.4855341 -6.3500338 7.1770396 11.012459 2.1480885 2.7448878 -1.0403129 8.493632 6.706598 -1.2719418 -1.0045768 2.9181898 2.8192737 9.870755 -3.7689276 -4.645372 8.842681 -7.7722335 1.1518899 6.084657 0.7092409 -6.7926173 0.7197098 -0.9459778 1.569318 8.325848 4.8922505 6.9111795 -3.5524783 -6.170803 -0.89388573 -5.66081 -1.0700704 2.2772222 -4.8685923 14.546475 3.7061877 -3.3604808 -0.76826924 1.2444211 1.3221503 6.049933 -1.9585044 1.0494455 -0.5744919 4.3640924 3.13161 -0.1462946 0.62883997 -1.8931081 -0.2723128 -2.992147 -1.7421035 2.7916377 -2.518624 -0.2574166 -2.453495 0.4244925 -1.4829301 7.277685 1.233537 0.0070302486 1.0000265 -1.4770647 2.9775214 0.11691576 -0.9341489 1.1988121 0.5657573 1.3859391 -2.691714 2.0912075 5.6399155 1.376173 0.73619694 0.69546723 -1.2701482 2.6374404 4.519163 2.0490603 1.2927628 -1.1768388 1.5879745 0.42532313 5.4905844 -0.25514096 2.401986 1.3209043 -1.317446 0.35455737 -6.213049 -2.5940747 2.2219567 -4.100352 -3.6843624 -2.849278 -3.1788716 1.8029063 -0.3056982 0.0033843517 2.395797 0.0307637 0.539018 -1.1047218 1.6112121 5.010058 0.15177032 -2.4448726 -1.8885897 -0.43307582 -3.1112475 -3.781348 0.43952382 2.2203414 -0.61727524 2.020895 -1.4150467 -2.1875854 -1.9863143 4.286932 2.735622 0.0070776083 1.8410988 2.1149242 5.7278447 0.40781212 -7.55872 -2.4927654 -1.9660556 -2.7086158 -3.233529 -0.55715686 1.0424513 -0.07211043 -1.6407248 2.044447 3.4335494 3.2906501 0.22552533 -0.71346307 1.4275507 2.5607693 1.5391176 7.7665057 2.4968839 1.1931448 -2.1093812 0.124601334 1.439219 0.4791475 -3.0299215 -0.22479728 -0.20268002 3.9122667 -4.6761703 -1.9803157 -2.6644258 3.6063116 -0.8617815 3.0555348 -1.9421791 6.5800323 -1.6839688 2.2771456 -6.4383674 0.41876465 0.97729236 2.2522957 2.4825828	Ribavirin is a 1-ribosyltriazole that is the 1-ribofuranosyl derivative of 1,2,4-triazole-3-carboxamide. A synthetic guanosine analogue, it is an inhibitor of HCV polymerase and possesses a broad spectrum of activity against DNA and RNA viruses. It has a role as an antimetabolite, an antiviral agent, an antiinfective agent, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an anticoronaviral agent. It is a 1-ribosyltriazole, an aromatic amide and a monocarboxylic acid amide.
5281657	-1.2245327 1.7098441 -1.9182551 -2.8990264 0.009429812 -6.733367 -4.922688 3.7754862 1.0229471 0.9427561 7.021891 -8.998848 -0.17029752 11.95068 7.1448965 -1.2991174 6.6004486 -0.86589086 -11.300143 4.077061 -3.308239 -6.648265 0.38084948 -4.800514 3.048669 -0.2770718 -0.6967631 6.2706113 -2.8574185 -2.8534029 -0.6545246 -0.85667753 4.161847 3.6765294 0.6492626 3.5133018 0.47878572 2.335 1.2813437 -1.8324881 -0.6394918 0.91920567 -0.63124645 -7.7040343 2.8304691 -0.3706821 7.429998 -2.7421396 2.6655185 8.030378 5.038812 -1.0293231 1.5192194 4.251383 -1.794749 2.1474395 -5.97818 -5.0052385 -2.3359601 -0.91617984 -3.0230238 -2.421098 -1.1542099 -0.0047684014 -1.4802039 -1.3799429 0.7852605 3.6152883 -1.3318828 3.908474 3.9719276 -1.3296075 -0.8251816 -0.050285153 -2.797204 -4.9607897 -6.5272713 9.678768 8.317507 6.6290407 1.7241285 -3.890796 0.26701778 0.8511626 0.9114016 -0.42726085 -0.33515123 -2.084043 8.304739 -4.70038 -0.9884748 -5.27704 -1.367967 -0.4470419 1.732049 0.6932578 1.6824664 1.351628 -4.9484954 1.019986 -1.3864479 -8.329621 -7.18182 -0.44770333 5.430501 1.2757242 0.18694441 -4.4327493 2.6839006 -2.369867 -4.970823 -0.05650243 -0.94341743 -0.18524396 6.938402 -4.3607206 1.24968 -2.2948105 2.5920103 7.9214754 4.5146604 0.86399543 -4.753738 -3.9480503 6.721273 -5.979615 4.585656 4.710049 -4.655242 2.0661395 2.442592 1.6573528 -6.898425 -0.18863592 10.002869 5.155551 -0.9887835 -3.0707362 3.7992983 8.964333 -3.1758945 -3.4021814 -2.88023 5.570835 9.619544 -5.3098836 -0.7308626 0.64419574 -5.641386 -0.3691663 7.126427 -2.318395 -13.512069 2.2704022 -4.258458 2.172187 5.384031 1.6755137 -0.88654834 -7.822957 -2.110923 0.06594668 -1.7647779 -3.8465943 9.08254 -3.0302305 8.985521 4.0780134 -1.6455864 -4.2124 -0.43720374 2.7557092 6.1319485 -2.7052271 0.9188102 -0.55631423 4.0391946 1.4409568 -2.602343 4.0515246 3.9829648 -1.6497027 -8.41674 -2.99322 3.228958 -2.0211987 -5.3678246 3.403199 -0.49145013 2.280514 5.0842247 -0.6686267 -0.3537624 1.1238332 -6.9796467 -1.4775385 2.3066857 -2.5584474 -2.6652548 -2.5142155 1.5367141 -7.127601 1.420522 2.7275019 -2.2105668 -0.89917535 -1.32714 -3.2065828 3.8186355 2.1409767 -2.1490545 5.5691257 -0.30949795 0.287318 3.3033369 0.9451631 -0.38874123 4.7483816 -2.4358659 -3.9690626 0.5627037 -6.899658 -5.31834 -2.9098907 -4.696836 -1.9609195 7.298742 -3.1732974 1.5267693 -6.0936813 4.3921633 9.312875 2.5062726 -2.2370186 -4.6051626 -0.8597261 -1.9627848 2.131032 0.30001596 -2.8346782 1.5077507 -5.7509437 -5.0142527 0.20198822 1.7928593 -1.9556345 3.250327 0.10132396 -2.9003227 1.2428209 1.1680915 5.760048 2.7751362 0.3970345 -3.432184 -0.95678633 2.6096475 -4.363023 1.6326287 -7.4274096 0.55079615 -4.9669795 -4.5966372 5.216647 -8.151554 0.41020614 -0.45567966 -0.4711568 0.10585191 5.2380495 4.1317887 -3.0376475 -0.81770754 10.20405 8.0685005 -2.1141305 4.2359276 5.088685 1.6313646 -1.8226125 -7.6883307 -5.7621775 -4.245949 5.6575584 4.9265695 -5.0352273 2.09942 0.784392 7.6832466 2.4816537 0.14200056 0.500965 6.1838617 -2.1566598 1.3060017 -4.572473 2.4456396 -2.341185 1.6115751 2.7175193	Norlichexanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol.
49787005	-0.7278553 1.6541848 -2.1052575 -0.40612942 -3.1549597 -0.9649442 2.2996926 1.5183307 -0.6771882 0.18350664 1.5703458 -2.7368581 1.2109646 -1.3115509 -0.22645375 -1.7543721 -0.9414053 -1.4729779 -4.450039 2.7636056 -3.0014467 -2.4580119 -1.5369734 -2.0139515 -2.431087 0.91990805 -0.8542157 0.3006963 -0.35951403 -3.8362722 -1.1081098 -0.75644046 2.0743492 2.845505 1.9900109 0.8778529 -0.4070474 0.7904053 2.8071651 1.9751513 -1.7989393 0.22670856 0.12699133 -0.8300144 -3.0534368 1.0359135 1.1146346 -0.15954517 -2.1258442 0.7053316 2.1848621 0.4025333 -0.36826915 1.2756709 2.0850892 1.5794121 -0.3548466 -0.8873735 0.10347482 -0.9233386 -0.6611967 -1.2805248 1.7006137 3.174515 -3.358858 2.811021 1.7515267 1.0103319 -0.19526465 0.8768258 0.3899575 2.6985528 -2.1293914 -0.62481934 -1.533928 0.11632593 -1.5389825 1.4695467 -0.2911534 2.781341 -2.386857 -1.5091326 0.40153736 2.537857 1.1103182 -1.8995464 -0.5238124 0.23901296 2.3055482 -0.47810337 -0.6366981 -1.2765123 0.008102876 0.9656602 -0.2531654 0.8797176 1.9595824 -1.8800302 -1.9503067 0.17418945 1.9417748 0.024608932 -1.2673866 -1.1483976 0.2410802 -1.4129977 0.40940246 0.73775774 -1.4078956 0.79699075 -0.31985855 -0.10745075 -1.3741668 0.1818772 -1.085033 0.6875608 0.8328921 0.55304754 1.5614809 1.9807928 -1.6487646 0.11250833 -3.0664487 -0.3934918 -0.7435735 -1.1201326 2.1081946 2.994416 -0.525446 -0.6192374 3.2303026 -0.50192 -2.5406637 1.1386961 2.6221077 -0.2559862 0.25172538 -0.62107927 4.385706 -0.33545715 0.25946057 2.0077848 0.44185713 1.8945168 4.653934 -2.93685 -3.3012955 3.12453 -0.73869264 0.64255214 1.8806312 -0.8301854 -2.2965531 1.0121413 -0.7910431 2.0136476 3.2717798 1.957829 0.44834358 -1.5129187 -1.2283866 0.0702448 -0.95669276 0.3622433 -0.13647193 -4.22369 5.4214787 2.214366 -1.6463097 0.9451508 -0.6682925 0.56571126 1.1848974 0.33035696 0.5827893 -0.27889395 4.153185 1.2414039 -1.5481954 -2.5767875 1.0344044 -1.244142 -2.9338741 0.0614977 1.331161 2.5614338 -2.199631 0.31022277 1.1870099 0.7076098 2.9086058 3.2139008 1.8748274 -1.9963402 0.65872335 1.238267 1.6117224 0.87930024 1.479126 -0.9186845 -1.6715264 -0.86387634 1.8182877 1.191461 0.34552193 -0.6323368 0.700951 -0.9258587 0.53325546 1.7133137 0.9867898 1.3101315 0.81859267 0.03274995 3.1583571 0.7633771 -2.476939 1.6500696 2.5787773 2.2293196 0.9544723 -0.6874275 -0.82814574 1.518124 -4.6565 0.16653451 -2.3711958 -0.35959905 -1.7503618 1.7760838 1.1313016 3.386136 -0.910759 -0.2390881 0.36091083 0.19583726 0.17372946 1.2743673 -0.07696307 -0.41200727 0.42400667 -2.2139864 -1.2279288 1.2161419 -1.1846639 -2.0473049 0.2835179 -1.07515 -3.012515 -0.6922095 1.977831 0.4907105 1.5767695 2.256729 -0.20492029 1.4552829 1.3216664 -2.3607733 0.08920501 -0.36823195 -0.9573789 -0.9379746 -1.3689711 0.34491315 0.8008141 -1.0803473 2.1072319 -0.6405305 2.8684032 -1.4071246 -2.3572812 1.0019329 0.8763852 1.3857088 2.3024752 -1.2635916 -0.13599114 0.54199857 0.035842806 -2.0739584 -1.2962633 -1.3921739 -0.42518866 1.0997857 3.7721157 -2.236659 -0.9118535 1.4788496 1.1243427 0.647284 3.128016 -2.2139769 1.8801402 -1.7490706 0.99238473 -1.2815148 0.9349356 0.28634486 1.0690753 0.3518097	3-selenino-L-alanine is an alpha-amino acid consisting of L-alanine having a selenino group attached at the 3-position. It is a member of selenocysteines and a non-proteinogenic L-alpha-amino acid.
10029455	-3.8324976 5.512667 -1.1704608 -8.628705 3.954165 -14.337946 -8.4644 7.95745 -5.311166 2.899139 9.708402 -13.758849 4.6691275 13.115051 9.457852 -2.3742483 6.288998 3.413116 -16.352318 6.6228533 -7.985495 -8.642662 1.2125337 -16.16169 4.5617537 0.2599546 1.0911132 14.5996 -7.187715 -5.166527 -2.37336 -4.976949 6.399253 5.910608 -2.0195587 7.4945674 3.5865088 5.8815455 -0.07536664 1.6251423 -5.577505 1.8966979 3.5652797 -10.621292 -3.5111737 -4.6144285 12.667223 -4.2001705 -0.55095327 11.258656 11.226619 3.0754652 4.622826 7.117639 -4.014488 -0.2630358 -9.766484 -9.165651 -4.792999 -0.63392496 -6.3368263 -4.0637317 -3.1128578 2.574314 -0.7267082 -0.017510295 0.5310758 0.32304582 -1.0251415 7.8661575 4.685687 2.53184 -2.058115 4.2746115 -5.792431 -6.5324836 -10.232399 12.33606 12.435294 11.959427 2.8894827 -7.958674 0.546472 -1.2665832 0.23198995 -3.009081 0.1962178 -2.4839475 14.648061 -4.4622097 -1.7942677 -9.171878 0.075181626 1.7717855 3.1850433 1.2069364 3.806789 -0.53413635 -12.681444 0.4079014 -0.25832245 -7.2824244 -12.689329 -5.4865465 7.2664914 2.6945705 -0.6500572 -9.048467 4.2938194 0.64788806 -5.600428 -6.1785665 -8.544457 -0.95832 10.946168 -6.4527135 7.887379 -0.7695904 2.1747465 11.644527 5.412625 -1.041791 -10.518772 -3.864301 13.498629 -12.183338 7.9494667 12.629931 -1.7934701 1.8140956 8.65426 1.1192278 -13.063493 -0.04244028 13.578681 8.039962 -5.339029 -6.8140345 8.666331 9.091353 -5.8119726 -1.4320258 -1.7080257 7.3362265 17.946178 -15.556367 -2.354745 1.9507267 -11.86391 5.2718816 15.808151 -6.948207 -22.050238 2.7829769 -5.785273 4.3736544 10.323842 2.7587342 1.8482021 -12.571383 -6.0203896 -0.38708895 -2.8666196 -6.6191006 12.736276 -6.1205673 17.986465 7.4099226 -6.043903 -7.2673364 -0.56411135 1.4550058 11.9950285 -1.6960201 4.4796457 -4.791707 9.236589 0.2477604 -11.713773 0.8498515 13.695309 -3.8339107 -14.7689905 -4.3008847 9.221374 -0.80761856 -11.305252 4.7269225 -2.7563534 5.1568613 12.123848 -0.8186845 -0.0060981214 -2.539122 -12.679684 -1.7364732 6.230284 0.6122868 -1.3620912 -3.395002 -2.1315444 -16.35581 4.0722756 4.993226 -1.6365697 -2.3870804 -0.68500644 -2.0761774 11.088432 5.5127535 -3.6643882 11.0557165 2.9409013 -1.0750399 8.0145645 0.7818161 -7.5089927 4.5934677 1.9396497 -7.6245117 4.5775156 -11.453092 -13.9182205 -2.215969 -15.974876 0.8545973 10.257909 -2.0304523 -1.2220681 -6.8782797 5.9883127 15.955272 -0.041280866 -6.108837 -5.5779424 2.2363868 -0.83129287 1.3553445 1.7419535 -1.8810729 1.0917084 -6.8366003 -4.9135733 0.3069572 2.0573614 -6.2266006 4.6310353 0.012026727 -6.184144 5.7281213 4.4688454 11.607533 3.9018326 0.31879422 -9.211119 -1.7561054 5.6435566 -10.502392 1.1560957 -11.170562 0.052489743 -9.581963 -8.548478 4.771455 -10.968333 -0.8926203 -0.89129114 2.1967628 3.112724 6.922822 4.1925497 -3.440704 1.3814836 17.191652 16.4028 -5.38602 5.121525 8.043991 1.7252822 -0.54135424 -13.235215 -12.814973 -8.776696 8.537313 9.802416 -6.458637 8.429323 -1.8633991 11.575605 0.12623292 5.1714005 2.8034625 10.632117 -2.806779 3.168485 -7.932622 6.4029064 -3.9524894 3.7294226 8.552196	Littorachalcone is a member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has a role as a metabolite and a nerve growth factor stimulator. It is a member of dihydrochalcones, a member of resorcinols and an aromatic ether.
92136211	1.0590575 11.10052 5.114908 -6.49447 -0.9935522 -14.498201 -5.0552583 0.4053223 -2.1919699 6.970911 10.293959 -7.7669363 -1.3943746 3.804832 2.9981325 -3.6643858 5.9324346 2.2364964 -21.29602 7.0774574 -4.100483 -7.3245635 -3.3303273 -10.338154 -8.512732 5.434901 1.8099838 11.731433 -3.3315938 -8.1143875 1.7713088 -6.217279 -2.8423889 7.614144 19.120243 6.477511 -3.6475399 13.531039 1.0614631 4.741994 -4.9447017 -6.9824743 -2.9035451 -2.4529216 -9.392555 1.8390332 -0.84166396 6.1320367 -2.963574 15.06898 10.776953 3.8442922 10.191827 4.0891385 9.692074 -4.832117 -2.1890638 4.717063 -2.017559 -4.7818484 0.78087014 -12.093847 0.6244273 13.150332 0.38964126 0.7324239 3.9461865 1.2475669 4.187894 -9.976027 2.7306523 2.2531855 -7.2193937 4.395078 -1.4830408 -0.44982463 -9.689019 12.905851 2.3260953 3.5372274 -7.473614 -2.7398427 -0.61783177 9.396104 4.9652014 -0.5953199 5.057632 2.5676844 14.150616 -9.530566 2.239851 1.7962412 6.544709 -1.3859023 -1.7999563 -2.7182639 4.0862045 2.8916728 2.3278 2.408233 8.635428 1.3693118 -10.70992 -1.4713478 -3.6253798 6.082312 -0.23866849 2.1125185 4.2692394 8.6351795 -6.9667883 3.1785438 -7.1537385 -5.5328574 6.6056256 -1.9787328 -9.26602 8.084683 10.2098 10.327821 16.094906 2.1988077 -4.8862896 -1.3310237 9.943138 -24.804804 15.3739 16.229095 -8.475227 12.742629 8.5445795 -4.3023753 -9.095488 9.776139 17.742043 -0.9323324 5.5883293 -0.043686043 18.025545 9.383001 -8.151913 0.17505726 4.1342 5.450046 19.077915 -17.043308 -6.9995127 16.566273 -13.282567 0.9821452 5.0313034 0.6797073 -13.043165 3.7167048 -3.0741959 5.1116343 9.773348 13.096908 22.373432 -5.3730817 -17.43935 4.468918 -5.536723 -6.0769277 10.715107 -0.0637778 16.700615 11.368285 -7.7661715 6.580776 5.4766474 11.492868 2.6411011 1.0136592 -2.390643 1.7449744 17.370846 8.836365 -8.895486 -7.023176 -4.4655166 2.856488 -8.911429 0.94281656 7.0003843 0.5221301 -0.83339506 -3.8107135 5.5890117 5.651537 5.105158 13.508219 1.4529607 1.5709482 2.0591948 7.104863 6.2580543 5.21614 5.7112164 3.2218082 -1.1280483 0.9411177 5.476616 7.125058 5.944609 -5.5505524 -1.0089417 -3.2737365 1.5183444 2.901121 -2.8913953 0.5543771 2.16001 -10.051701 -0.80613667 1.9934123 -1.4638233 -4.4564056 9.891387 -6.862355 -4.3903537 7.295535 -5.4815803 8.785789 -16.970083 -0.23284386 -11.295097 0.8083162 -2.8604045 6.310296 5.473825 3.2122152 -0.76158196 -5.1773047 1.9418273 0.89187855 15.762293 -1.6405329 -13.632698 -6.8192844 -3.605612 -2.807471 1.7136135 -3.5856643 5.347304 5.0419827 -1.4090261 -3.2849581 -4.2079573 9.937848 9.019469 2.7835414 -4.151668 2.9412563 8.09383 -1.1566132 8.349506 -10.489005 -10.473607 -2.5052445 0.28358674 -7.5735526 -0.48343748 -3.59021 4.715213 -1.4237273 7.8881865 -1.4861891 11.496661 -4.1460667 -4.5861344 -1.2823293 -0.06205909 2.303409 7.285206 20.08918 -1.8091643 -3.9597058 10.401425 -1.1379035 -4.6596823 2.9165251 -2.3067994 0.8904364 12.106338 2.9543574 -1.4188662 -6.943899 11.546137 7.599771 6.7110496 -0.6790104 13.758486 -2.5498378 6.6010156 -9.570789 1.4773557 -1.2835785 4.9922915 4.607062	2-(7Z,10Z,13Z)-hexadecatrienoyl-3-(beta-D-galactosyl)-sn-glycerol is a 2-acyl-3-(beta-D-galactosyl)-sn-glycerol in which the acyl group at the 2 position is specified as (7Z,10Z,13Z)-hexadecatrienoyl. It derives from an all-cis-7,10,13-hexadecatrienoic acid.
126843458	-3.445262 16.757559 8.109853 -0.65776134 2.727967 -41.598553 3.1620238 0.034918427 24.511267 7.646425 -3.1413043 -10.978182 -21.397148 15.176202 9.595705 -5.762042 10.546771 -15.572211 -49.688087 23.485691 -12.119261 -28.06235 -21.979565 -11.482353 -19.313364 5.878484 2.8807855 12.0868225 2.48906 -10.154613 3.741758 -2.1858447 6.8975587 18.471363 35.905266 -0.5928404 -10.463502 21.337101 4.0122175 0.4794641 -23.909576 6.184206 -5.0853305 2.4476933 -6.656667 0.826951 -2.6886554 14.11567 -2.2362685 42.46838 12.985198 -5.997545 19.000654 1.5594424 29.316998 1.4064782 -7.532904 17.335686 -7.6216717 -5.178054 6.283076 -15.161567 1.6849996 12.133461 -11.744894 -1.1140007 7.360932 8.841873 -2.3072307 -14.864721 1.523534 10.628062 -17.950283 9.600504 0.34846774 -13.85885 -33.20977 25.025732 -2.6471937 6.623044 -17.128632 -15.13533 -9.5729065 6.3779593 10.782508 -3.806118 17.618307 6.96408 16.087711 -8.00966 -2.001459 -1.7177215 -2.737436 4.8107758 -3.4050903 -12.461469 15.422883 5.9089727 0.982293 -6.244667 18.851252 -1.0479655 -26.655514 -0.6699938 18.740887 9.754505 -0.28875467 2.651176 3.449337 8.672687 -14.312371 12.849321 9.099786 -4.9356594 29.874966 -19.692434 -9.066952 9.727622 21.302319 16.639687 20.51374 7.3370147 -25.85851 -7.5386605 10.905405 -41.029266 32.135677 15.934912 -25.878443 15.675276 0.60916126 5.1566615 -21.497803 31.845037 44.39801 10.939616 11.715217 -5.768044 30.062397 27.116043 -18.355968 0.51794523 8.741777 8.180655 45.272957 -15.370478 -17.623178 33.406475 -26.600266 6.5453105 20.780254 8.623791 -16.636633 5.962557 -2.3091595 15.479855 38.59829 20.409588 38.90976 -8.827851 -36.839123 2.142518 -16.619354 -1.0574554 12.402863 -5.7730436 59.508785 14.66867 -20.049065 -0.49360767 16.430014 21.997616 16.445736 -6.9999905 -5.9619875 1.8638209 25.535612 23.270527 -7.682253 -4.306092 -21.539299 4.627939 -21.319023 -1.5141679 4.269624 -6.8493476 8.01246 -17.803534 6.728046 -2.4307554 14.6124325 12.022568 4.431773 14.144695 0.053416252 15.612738 3.2893622 2.869202 4.2667284 3.764553 1.3221568 -2.545881 12.167939 28.007212 11.500478 -2.4719155 -6.9093623 2.2911365 -1.5655792 17.789482 3.290454 -5.242853 -16.760885 -10.01098 -9.680005 16.550022 -4.8577547 0.03872651 9.7354 -13.33715 -5.801897 -4.784482 -0.16196841 19.221037 -9.458419 -21.371561 -20.54623 5.1219087 10.400924 8.159647 1.0516101 6.606746 6.0633044 3.9012218 -5.2562857 3.6570072 25.234884 -0.9826795 -27.321491 -11.827365 -7.63007 -4.626267 -1.6022071 -2.300276 17.905607 4.3033414 3.1173232 -14.344296 -4.5008736 -4.257723 7.538236 6.059397 -13.731969 11.518166 15.021026 17.648447 0.43155593 -32.677303 -13.2924385 7.662079 -15.159761 -13.036586 6.095954 -1.7918766 5.7167797 -9.942982 15.802982 9.254403 18.631691 -3.4030082 0.46914023 3.1420035 2.6587458 1.1039565 32.345398 30.16926 -2.707897 -15.250721 13.082127 12.387564 3.159554 -9.17995 3.3103616 -1.6986581 21.043407 -18.503418 -11.964991 -8.895754 24.542118 6.9086447 8.681186 -11.212884 35.0358 -2.705921 9.896548 -28.866842 -4.2468085 -8.940283 16.75505 7.9653654	Alpha-D-Galp-(1->4)-beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpOCH2CH2NH2 is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a pentasaccharide consisting of alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is an alpha-D-galactoside and a pentasaccharide derivative.
70678789	-0.7725774 5.3166184 3.1513429 -0.773036 1.0417053 -14.485014 0.39117283 -0.06017147 7.3217616 4.13952 1.4211733 -4.097567 -8.152907 4.986276 3.612381 -0.2803857 2.5248315 -4.7633824 -15.836754 7.953362 -7.133959 -10.476203 -9.3299885 -3.1603014 -6.044183 4.7113967 1.6664075 4.3697605 2.4282804 -3.040005 1.9038329 -2.5491219 1.331707 7.2341585 14.725673 -1.7915977 -3.695936 7.268732 1.3786677 -1.396201 -9.207526 -2.0501478 -1.7208475 1.3906286 -2.0745687 0.8463935 0.5323063 4.7137666 -1.597444 16.452967 7.5502205 -4.144763 9.069758 0.071021646 11.400843 -0.71454585 -3.8928142 6.4594846 -4.255864 -0.049199894 3.9729884 -5.0673156 -0.07329291 5.3875256 -5.26099 -0.8208143 1.3811345 3.3274133 -0.63020647 -5.866149 -0.4947013 3.375212 -6.4782963 2.1090276 0.32204175 -4.381326 -12.829257 8.335202 -0.15347606 3.3514922 -7.305033 -6.0518417 -2.5027506 3.7620497 2.668775 -3.6205575 8.548627 1.0360262 4.9239516 -0.866124 1.24474 0.56215394 -1.4821123 1.1735537 -3.9872606 -3.073817 4.442818 2.3902597 0.5142287 -5.55359 6.5918813 -0.52151847 -10.320208 -0.5724577 9.971758 2.1125948 -0.09296104 -0.42749888 0.9222291 2.0795627 -6.1522427 3.0174236 4.3908386 1.0520402 13.326154 -8.082062 -1.6967928 2.5992212 10.061499 4.4874196 8.912435 1.9183503 -10.2794695 -3.0441022 4.3944993 -14.512403 12.226872 5.268426 -9.735414 4.1697373 0.59011084 3.9521208 -8.151752 9.938655 14.937058 3.2973917 6.2242966 -3.868045 9.840801 9.42705 -4.8371277 -0.50561816 4.300464 3.6949327 14.212999 -1.6857919 -3.5547802 11.591025 -9.390306 2.0506935 7.2017927 5.543434 -8.274824 -0.06122484 0.69649696 4.1794486 15.0846195 5.9270463 11.848108 -2.773572 -12.989329 1.3221824 -5.354099 0.15252793 3.3583593 -3.7726521 18.400984 5.158595 -9.819097 0.6736304 5.378446 8.220401 4.5741367 -2.7097712 -0.6933177 0.71153224 7.2867994 7.8779254 -0.57162267 -1.4381721 -7.2863965 2.8800623 -5.945789 -0.6404283 0.4269272 -5.12538 2.507792 -7.2150407 4.2042565 0.58361953 4.268176 6.3775277 0.050642416 5.050425 -2.8090937 6.178406 0.13531646 0.84098417 2.7637086 3.735527 0.24003914 -0.19022548 5.011839 8.428265 4.2470655 -0.106427684 -1.1895001 1.1471316 -0.15651032 7.00329 1.462098 -1.7246313 -6.0583487 -2.9830184 -4.841876 5.251874 -0.664526 0.34310544 2.7198648 -5.889722 -1.1252775 -1.5942212 1.5584326 6.7674294 -2.1283414 -9.124322 -9.051346 0.18392521 1.480491 4.323906 0.11334513 1.0924612 2.193944 4.0418625 -0.33770093 0.099924386 8.548063 -0.11991811 -6.935875 -1.8637896 -2.1115813 -2.1512773 -1.7433022 -1.2009482 5.090797 0.2868414 -2.5654423 -3.7573895 -3.9004724 -2.0047135 2.6628766 1.5147974 -4.294102 6.363203 7.0148683 7.1347966 -0.5873571 -15.1568165 -1.7644752 5.105067 -4.642535 -1.8128933 2.1810546 -2.1842995 1.6262996 -2.1465096 5.4304466 3.1833262 8.350211 1.2736615 -0.64161897 0.6395888 -0.11251944 -0.6262692 11.401567 7.186617 0.5884347 -6.1347585 3.4255018 3.102396 1.8609711 -3.8602927 -0.31415808 -0.036412094 7.7662153 -8.129512 -6.056255 -3.5780606 8.69071 3.2849967 1.7667463 -5.606798 12.458336 -1.9211358 1.219267 -12.236983 -1.3130913 -4.978771 6.1135445 1.9439329	2'-deamino-2'-hydroxyneamine(3+) is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2'-deamino-2'-hydroxyneamine.
24874	0.22681326 0.7386527 -0.7013975 -1.1494762 -0.43382186 -0.90098083 -1.3514905 -0.10112723 -1.7192135 0.28806126 1.3452733 -3.12693 0.36604494 0.60133433 -0.9425545 -0.9267064 -0.93168914 -1.0049479 -2.483913 0.9511615 -1.5777489 -0.8873588 -0.24632645 -1.2216117 -0.71079963 0.22079468 -0.5209098 1.5048983 -0.74888873 -1.5525206 0.8362837 -1.1033028 -0.9729495 1.3552489 2.1368692 0.36309993 -1.1731195 0.83747077 -0.056737095 0.7662412 -0.32654035 -0.44999418 -0.7917712 -0.8707794 -1.8166946 -0.4102667 -0.2061517 0.27445257 0.4301322 1.526202 0.9312487 0.19318992 -0.13920996 0.7710892 -0.29614156 -0.25195423 0.99728 -0.5826334 -0.87799966 -1.4630191 -1.1061306 -2.1560664 1.8216133 3.1300082 -0.38282442 0.6731713 1.1624806 1.038837 -0.99338204 0.43214592 -0.65373385 0.9720552 -2.0513935 -0.8034394 -0.5914841 0.02827175 -0.41040516 1.1970137 0.24667923 1.5062985 -0.9341162 0.7381148 -0.4631034 1.7125058 0.81553215 -1.031325 0.6388452 -0.28910404 2.3344402 -0.4747556 -0.6383435 -0.028917864 -0.54590726 -0.012013362 -0.00867115 1.6360027 -0.049684145 1.1354079 -0.2209813 0.3911062 0.85487974 -0.07206616 -0.18619063 -0.011392713 -0.3934035 -0.3219309 0.2997456 0.47834635 -0.9801043 0.42983663 -0.5306739 -1.5717771 -2.1515074 -0.3389019 0.43015376 0.017145246 0.9483146 1.3392241 0.7647064 1.4060274 0.6738696 0.08300006 -1.2336485 0.9462498 0.18426749 -1.3994023 1.7754403 1.7189175 0.35198927 -0.19805051 2.9859464 -0.54873174 -1.3789669 1.2257272 0.68621314 -0.44549048 -0.33980963 0.74099094 2.199417 -0.2048211 -0.80779636 -0.09412362 -1.0683779 0.24916562 1.5335565 -2.432734 -0.5748164 1.0893403 -1.0984088 0.4998813 -0.2752627 -0.42585444 -2.3479245 1.0357124 -0.047544293 -0.25758225 0.5836884 1.3733497 1.003237 -1.0163445 -0.72257745 -0.08175703 -0.815108 -1.6018515 0.5363517 -0.5567386 1.9233133 1.3987838 -0.37117767 -0.106129594 -0.5365465 2.0647898 -0.02946354 0.7295398 -0.99750197 -0.75059503 2.211916 1.573972 -1.8794549 -3.12194 0.6621751 0.0482423 -0.93312365 -0.34675723 2.02682 0.4445588 -0.7229457 0.363447 1.0318173 1.4993217 0.7617554 1.8366677 -0.16870385 -0.9825041 0.47088656 -0.3708831 0.55357826 0.7080614 0.49267328 -0.09576006 -0.046513915 -0.428115 0.80883884 0.72349995 0.12182777 -0.068254754 0.44553626 -0.11820359 0.6107192 0.32278684 0.05668807 -0.4945788 0.031941935 0.1539231 -0.056468397 1.0738542 -0.26469982 0.25072908 0.35161754 0.04665891 -0.6711488 -0.5053185 -0.88881576 0.7436049 -3.1562333 0.68644977 -1.1659096 -0.13353622 -1.2955068 1.0780451 0.37899762 1.3633444 -0.79568297 -1.3840919 1.5130305 0.54693794 1.3580794 -0.31796882 0.09193455 -0.4626932 -0.5909915 0.8001315 1.6538713 0.09319076 0.4195897 -0.018669836 -0.350433 -0.557197 -0.9447957 -0.0047285035 0.7333473 0.32034454 -0.14468667 0.2257771 -0.068750754 -0.0077655017 0.4882536 -0.45989636 0.029601976 0.28162122 0.25762594 -0.13508195 -0.76333857 -0.13954507 1.772667 0.7573457 1.0146581 0.39827484 1.3705174 0.2704827 -0.16510536 -1.4575263 0.053741984 -0.4187874 1.1962647 -0.59370965 0.8564259 0.45051736 0.8972668 -0.86306363 -1.2072817 -0.4131895 -0.4380992 1.5003551 1.8606514 0.041199103 0.2738803 0.17061162 0.62460655 -0.16597074 2.0953448 0.32269835 1.06948 -1.8834169 -0.5389422 -2.3262215 -0.49455437 0.770134 -0.7549961 0.815931	Sec-butylamine is a primary aliphatic amine that is butane in which one hydrogen at position 2 is replaced by an amino group. A fumigant fungicide with a high potential for bioaccumulation, it is not approved for fungicidal use in the European Union. It has a role as an antifungal agrochemical. It is a primary aliphatic amine and an aliphatic nitrogen antifungal agent.
24778711	6.669365 10.002031 4.6880455 -13.358002 8.220173 -11.266125 -4.9713407 12.389823 -9.285934 6.732397 14.218884 -16.472195 3.1143894 -3.0363986 -3.103271 -10.030326 -4.3449826 11.51749 -22.02978 -0.5190275 -11.343364 -9.406039 -0.24813282 -23.85346 -8.248091 15.774844 -1.0725017 18.856344 -12.777211 -13.452358 1.1905396 -11.051913 -3.3928092 11.066195 14.872285 12.421244 -10.037985 31.795801 -3.5683806 13.995721 -7.4647846 -16.480593 -3.6718948 -7.4679203 -22.680117 0.34062254 -1.7979923 4.947831 -0.9702059 9.987399 17.622425 5.076927 13.368996 8.858601 13.345661 -16.451017 3.3660176 -4.107699 -2.13095 -7.9194217 -3.1635294 -22.468916 4.1690564 25.120405 11.43179 2.970894 -0.31602833 -4.377556 10.026423 -4.794479 -1.6747851 -1.6380907 -11.341923 13.983849 -3.2153802 2.5749547 -7.2050886 11.921658 2.8882117 5.99258 -13.187807 -3.7659454 -0.51461875 12.4982 3.4274516 -0.3871872 10.645771 9.037988 25.930109 -11.340653 2.824733 13.034207 13.201184 -3.3500676 -1.7024803 -0.46148598 8.728556 -1.6165632 13.6271715 15.761136 12.553049 10.501149 -8.580839 -0.9760338 -22.466908 8.939312 4.740143 -2.386194 8.784653 22.559933 -11.676668 9.456974 -18.828062 -2.6983728 6.8556976 4.690015 -3.5649748 6.6513066 12.400102 17.196442 25.664759 5.8115845 -17.465328 -0.93224823 8.308415 -36.3703 19.321236 25.178413 4.820258 16.356386 23.346663 -15.055077 -9.782983 10.226121 15.481215 -1.7704366 11.303986 6.884428 29.195335 0.77661943 -14.42588 3.121994 -0.3781815 9.199089 26.093859 -31.078526 -7.5038204 25.627497 -18.03558 3.3074498 9.472432 1.2368648 -17.615505 4.3993196 -12.193847 10.310628 12.26226 24.133522 32.80173 -2.2219076 -20.293056 7.067498 -14.967071 -16.08916 17.701324 -0.005505667 13.025255 21.236626 -11.441075 16.540648 13.813789 21.588823 -2.1614075 3.164919 -5.180602 -2.534584 33.172104 10.526789 -23.579098 -27.14537 3.111527 4.154389 -10.954819 -1.8817513 14.984544 9.396458 -6.559724 3.7204113 9.457127 17.314468 8.179828 29.47299 -4.912109 -2.2677023 -1.8937778 0.6454733 1.9457371 15.0077505 8.465514 3.8498323 -17.615345 -3.6289105 7.355032 7.9006114 6.6555557 -12.520191 2.0509777 0.72389567 1.8150437 4.8292623 -10.646724 -3.6708658 8.8858385 -17.842653 -2.7709303 0.40045068 -13.489927 -0.2252085 22.144154 -6.153419 -7.4976215 12.018833 -12.174798 8.50084 -36.784016 1.2303703 -11.285166 0.25568378 -11.138552 13.714636 3.6081963 7.428816 -12.166181 -12.497649 3.979299 2.2214582 25.78932 -0.27695072 -10.780686 2.2078028 -1.104564 -4.4833827 8.095372 -7.513421 8.4482765 5.7654605 5.098438 -3.92156 -5.945653 14.451817 9.929414 0.72039104 -0.6405769 1.8029547 2.8495438 -4.169234 10.92416 -16.5475 -13.406415 -9.820563 5.7654037 -12.042279 -0.20466888 -11.65985 17.135382 -1.3177924 0.30135384 -13.969592 15.289142 -7.3735824 -11.709201 -6.140275 7.3805547 4.3836594 5.6006103 24.238544 -8.403869 -13.074116 14.667447 -8.683733 -7.0867596 -5.414273 -9.290328 -4.598109 17.654848 7.648901 6.509737 -4.5323267 11.4478 8.566016 19.706244 7.0627284 13.302549 -2.822238 11.179507 -16.66225 6.403175 2.7661939 9.682675 12.870231	1-palmitoyl-2-icosanoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively. It derives from an icosanoic acid and a hexadecanoic acid.
11622593	4.670261 4.286364 -1.6460414 -2.4054885 -3.137465 -3.9042764 -2.9175866 0.03159347 -2.1147797 1.5861791 1.8745887 -3.241909 -1.8082972 0.7777673 -2.2395506 1.5986964 5.075925 1.6617577 -0.39315692 4.68838 -4.026785 0.2955587 -5.1344624 -4.134072 -2.9212399 1.1422014 1.4460115 5.5016713 -1.7247581 0.08087841 1.0860617 2.3255534 1.2018025 4.590894 4.4390736 -0.81707287 0.32354274 0.03827817 0.59947205 1.7703358 -4.0470457 1.5608395 3.7304091 2.2176533 -1.0016311 0.52002466 1.0416114 -1.5124859 -1.8392684 0.75897807 2.3502421 0.013998089 -0.96719545 0.043728784 0.30447432 2.8826327 0.7801372 2.393631 -2.8066282 -0.27589136 2.2633173 -2.3071103 0.07365662 4.4091444 -2.8777628 0.8074304 -0.4283144 2.78354 1.5677546 -0.8578785 -0.39340192 4.204027 -2.7215233 -2.8957286 1.106608 -4.267126 -2.5029783 4.8062005 3.3341491 3.6165988 -4.233005 -4.4827156 -1.1646553 6.0568614 4.379097 -5.441272 0.48250937 -0.4034873 7.2636685 -3.4394627 0.7157179 -1.2225689 -3.0759678 4.4760437 -3.6734643 4.034512 -2.7894309 -1.8784108 -2.5451086 -0.3767966 1.6955123 -5.3765745 -5.510122 -1.2875462 3.691384 0.15678816 -5.1046076 -3.1540923 -3.608787 5.6666756 -1.360448 -0.46385422 1.1594656 1.8227277 5.0837574 -5.789307 -0.007883176 2.0305705 4.0189357 3.6932065 -0.7094464 0.6101519 -3.4687817 -1.6589102 4.222222 -5.2556043 7.9288235 3.3690891 -0.17145064 3.7770333 2.5226982 1.7211735 -8.007829 5.8653865 7.1495013 0.6234336 3.761308 1.547411 5.1413965 3.587568 -0.8097073 -1.813189 2.79396 4.67554 2.8129358 -2.7035127 -3.8225632 7.057367 -1.3389478 2.055526 -1.378026 1.2327293 -1.1192939 -1.151663 0.2013646 -1.1824632 4.2586746 1.6457278 3.9743168 -2.5702965 -6.2402635 -0.9513597 -6.8377857 -1.7609873 -4.11607 -6.171345 8.853445 2.8672588 -2.0254154 -2.0396962 -3.7924867 -0.34092084 3.6090596 -0.4734581 -0.39140454 -0.30208063 -0.09692335 6.0166793 -3.5720944 0.55823445 2.2194939 0.83910996 -3.9964085 1.7051733 3.8020992 -1.3332684 0.9461924 -0.80471647 -0.19038868 2.4348793 6.4982696 2.538363 4.951236 -3.098183 -3.6442592 1.5438579 2.1027918 -0.35277793 0.6773644 0.9872765 2.3729568 -0.5574026 1.9763225 3.955182 1.2214558 3.021968 3.0229394 1.9851784 -0.8362281 6.0607486 2.9156027 -1.2621311 -0.5908185 0.51619077 5.2739058 1.7394171 -0.9487065 -6.3559074 -1.9476289 1.4610486 4.7996078 -1.8841734 -2.6756887 -2.2716956 -1.633643 -3.1808524 -2.085909 -0.2042964 -3.4774086 2.6272247 -2.9707367 -1.5227395 -0.35898957 0.22943528 1.9870349 3.689032 0.7284843 1.7644454 0.06378893 -1.54861 -0.47432482 -4.0587683 -4.742142 1.4170203 -4.061518 -2.5611765 1.5587952 2.6308246 -3.4072182 -0.09456496 6.1010885 2.3660908 0.8100889 1.0478958 -1.7030578 4.147317 3.9934382 -5.370223 0.97749233 -2.0264611 -4.91702 -0.6341704 -2.586991 0.851254 -4.3292494 -2.3088632 -0.033575267 -0.5335818 5.396778 1.4241393 -1.503717 0.97263443 -0.018361717 3.0150583 4.587004 -3.1126137 -3.366924 -3.9870415 -5.377517 -2.8833864 -5.319991 -1.7706938 -1.4270035 -0.86436194 0.481716 -4.815635 -1.9127935 -1.7087928 3.0696936 -0.6126141 3.4871745 -3.8891363 5.619172 -0.6368997 -1.6358223 -6.126727 0.38943413 -3.2345388 1.5306029 3.0108347	Pro-Pro is a dipeptide formed from two L-proline residues. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It derives from a L-proline.
46878516	-4.4142337 1.919796 -0.68481517 -2.654506 -0.9382511 -8.786764 -7.390956 1.370645 0.16859241 1.3533245 9.891635 -10.913783 0.057756364 15.050414 8.835522 -1.1094686 5.7412033 -0.21033797 -13.570882 6.4769745 -3.3617866 -5.7092514 2.0372438 -5.8908906 0.8120098 -0.15801848 -2.6561236 8.776206 -3.2293112 -2.6481094 0.5935068 -1.7227148 5.536616 4.989439 0.46245965 5.115276 -0.64420736 2.5127285 2.303287 -2.2967787 -1.0384525 1.6566924 -3.1527247 -8.899789 5.3068986 -3.7169614 9.288726 -6.006594 3.2418673 7.6202316 7.2282434 -2.4719577 3.3765829 5.221612 -0.5937344 2.728455 -6.815298 -4.921625 -4.401789 -1.7235894 -4.54274 -3.7200408 -4.1373477 1.8251147 0.7893947 -2.8699849 2.3394163 2.6105647 -0.8255525 5.0672774 4.9059234 -1.8658903 -0.8167137 1.2827102 -3.864865 -4.3735094 -8.953539 12.883622 9.306811 8.570752 0.2685656 -5.870885 -0.33649334 0.1731404 2.635928 -1.1952425 -2.3345797 -3.2318113 12.004027 -4.445832 -2.6742272 -6.812282 0.10124613 -1.8142581 3.3860393 1.703913 2.5629728 0.6685258 -3.3301196 0.5184865 -0.37477326 -9.56374 -7.964174 -2.8874998 4.4363017 2.2592995 0.32635456 -6.5925584 3.4316964 -0.33479005 -5.381341 -1.1767762 -3.0256262 -0.2446856 9.076987 -3.483686 0.51120716 -2.323069 3.6057012 7.082126 6.7153797 -0.15525888 -4.320482 -2.8466058 8.692494 -8.404726 5.9796968 6.3042793 -6.563446 1.5820906 2.696258 1.4247241 -9.129542 0.7731639 12.290101 7.3578115 -1.4090339 -3.891069 4.4050655 9.310979 -4.6458144 -3.4843984 -3.9756203 5.197969 11.303485 -7.4968476 -1.49882 0.26163363 -5.8224487 0.67676675 9.222335 -2.8111396 -16.262869 3.043685 -4.64018 4.107938 6.963647 0.59808344 0.13120434 -8.616529 -4.36142 0.5497628 -1.7608063 -3.1448498 13.054949 -4.845397 10.373055 6.0307894 -3.0630634 -4.343924 1.2983512 3.3260856 6.6083207 -3.4764066 2.857012 -1.2939626 5.388269 2.6518538 -3.8590298 3.1278074 4.252395 -2.170622 -9.345371 -4.380061 3.5798697 -3.2668185 -7.1868687 5.2432275 0.7519903 2.5350637 3.6456013 -1.8071678 1.1895423 1.1647922 -7.751434 -1.2123859 3.565126 -3.9296813 -1.8452095 -2.406725 2.4741838 -7.266634 2.2152524 3.484014 -1.6234686 -0.4453539 -2.0443714 -1.9117415 4.4911447 3.1740499 -3.332509 6.8224936 0.22153585 -0.49280965 4.8382273 0.9730016 -0.26391283 7.274615 -0.9899775 -2.9190712 3.1078014 -9.327799 -6.2659063 -2.290852 -6.2395005 -1.8531137 9.857504 -4.815549 1.7486283 -7.069321 4.064854 11.139315 2.847356 -3.44332 -3.9437811 -0.4799986 -2.6699457 1.5077431 0.3195404 -2.3531382 1.0132529 -6.8589807 -6.1340566 -0.57646066 2.3543103 -2.1951683 5.063656 -0.20413364 -3.061487 1.1401386 0.060742207 5.9467263 6.3996058 0.6947238 -4.451957 -1.354775 2.4032629 -5.431472 1.9316901 -8.165184 0.012103066 -6.5540676 -5.1044436 6.2789216 -8.292228 0.45585442 -2.745681 1.0202168 0.06483229 6.033184 4.568344 -4.5592666 0.7112127 12.281354 11.098624 -2.3109336 5.884848 5.786455 3.3291082 -1.6151234 -10.302775 -7.062537 -7.2144403 7.5461626 7.6763196 -4.905785 4.4352617 -0.036764413 8.091056 1.5437818 0.7266571 1.5089825 7.721851 -3.7443817 4.1025 -3.8266995 0.9841936 -2.3906648 2.5211542 5.7122884	3',5'-di-O-methyltricetin(1-) is the conjugate base of 3',5'-di-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3',5'-di-O-methyltricetin.
54730541	1.7259815 5.645772 -0.5124027 -3.1574953 -1.8461324 -7.5574703 -4.9709816 2.911622 -4.40028 4.1193914 5.6551557 -4.4892797 3.0421302 1.0045035 2.2549856 -3.826582 2.9331725 0.3237962 -8.18091 3.6982877 -2.9977129 -3.955129 -1.062908 -6.562397 -2.2655394 0.19582117 2.33537 6.4923463 -2.3994374 -6.5939827 -3.4837527 -1.9119987 1.47503 3.650019 3.9847999 4.5435476 2.1180398 2.1257324 2.3724792 4.044931 -2.4320493 1.400889 1.8336977 -1.6022838 -3.2928896 1.8043816 2.6559236 -2.0019367 -2.940257 -0.47920516 6.5374107 1.256991 1.3220198 3.1464822 -0.5174775 -0.18043414 -2.0244224 -2.6615517 -1.5655545 -1.5047268 1.594694 -0.5763827 -0.5797426 1.885811 -3.0973086 3.4857252 1.451847 1.897483 0.95688564 -0.38407847 3.9516516 3.1816545 -5.6764836 -1.3677189 -3.2499185 -1.8021669 -5.627045 3.1152334 3.8154883 5.9091263 -0.7597078 -3.7170315 0.09400059 3.4067092 -0.09921496 -2.3383534 -3.068676 -0.5616611 3.1587384 -0.2147913 -0.16586578 -2.604979 1.1600379 2.689843 -1.2215244 0.66017485 1.2512549 -2.9707 -6.027731 -0.7648098 1.0173209 -2.6565952 -3.996176 -2.3645875 0.7879523 0.69482875 -0.6399001 -2.5478215 1.7610612 1.1189917 -0.76750827 -1.8241258 -5.2710133 -2.8767722 3.6554685 -1.201802 1.4415145 3.187149 2.045686 5.005858 2.6952558 -3.291196 -0.81276363 -1.5105997 3.871108 -4.9754457 5.0534406 5.176352 -1.074053 1.466722 3.9683862 -0.59112567 -6.3807993 3.0551283 4.6838546 1.0096656 -1.55212 -3.7647457 5.0494137 3.623935 0.682775 0.08571468 0.017687336 3.713625 7.690444 -7.6478443 -2.6746445 3.2661254 -2.1863396 0.10057834 3.264757 -2.9769745 -6.821836 0.8339846 1.0861846 -0.2455853 2.8285966 1.2528728 2.9740472 -4.2805653 -4.0170403 1.3629422 -0.43717495 -1.8974754 3.5306647 -4.0287766 7.7829227 5.5439625 -3.5747411 -1.4978068 -1.3496573 1.4479854 3.8542333 1.3443434 2.0380793 -0.71398103 5.0758257 1.4708595 -1.527474 -1.87568 6.1761427 -1.9796554 -5.9442816 -2.0390296 2.2713215 0.83020866 -7.3509827 1.2970847 -0.48445368 0.6596954 6.226742 2.083357 1.8358989 -1.9283452 -2.7581642 1.5572767 5.464802 -0.49058497 1.2989221 -0.7738196 -1.4480578 -3.7449067 0.6818676 2.9600682 -0.6692784 -1.2394012 3.5017605 -3.312541 6.013092 1.5755862 -1.0083685 5.629226 2.8073502 0.40930218 6.36591 -0.7613157 -2.4673908 -1.0743178 1.875905 -1.0805364 1.5360951 -1.3978664 -5.7915745 0.77326775 -7.0462127 1.8260801 1.4185028 -0.22008723 0.057983324 -0.058927357 1.8210926 7.0781736 -0.378903 -1.2563049 -0.3703307 -0.62888104 -0.34471512 -2.5998144 -1.0338753 -2.8821716 -0.12858023 -2.2525063 -2.6019595 0.12306347 -0.951664 -2.305286 0.63984835 0.93566364 -3.5513568 2.2146568 3.6984644 3.4099932 0.9807624 0.632519 -1.9182161 -0.096338645 3.9974186 -2.6663952 0.20233446 -5.224464 0.5096655 -4.0077405 -3.5141943 0.05137396 -3.3323424 0.3915382 2.526754 1.4131726 2.0770316 0.7583585 -0.45949915 0.6461836 3.2759697 5.86271 3.0633862 -1.1740708 1.9048095 3.0370905 -0.9085634 -0.92428267 -5.1666517 -0.3848386 -1.5226941 1.7890995 1.327435 -1.1656201 2.8101084 0.042207927 1.7004445 0.55632657 5.089678 0.32812423 2.0914438 -1.5794929 0.39779085 -2.4012334 0.8966597 1.3915193 2.6665843 2.7552028	(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid.
21158448	3.8259594 5.434177 2.0741 -6.1471786 -1.0556234 -4.2848735 -4.754257 2.9115586 -8.152515 6.1781073 9.718852 -6.0147996 3.700768 -0.6201856 -0.13711327 -4.379955 2.6938133 5.6928444 -9.009473 0.57589144 -2.459786 -2.0657725 0.28237635 -10.226078 -3.5784638 6.1765842 1.7454188 9.988095 -4.77844 -5.9555535 -0.63390064 -6.128796 -2.3721666 4.785533 10.453627 6.2562394 -1.5417544 10.605934 -0.908686 7.0729384 0.5935411 -9.612665 -0.9132599 -1.5380592 -8.401002 2.7405617 -0.9497111 1.7468064 -2.432297 3.891737 7.846408 4.743076 7.246014 6.413438 2.9298718 -5.992659 0.022816919 -0.78011894 0.43550685 -3.5120807 0.11498469 -9.169453 -1.0019835 11.404085 4.337416 1.0147738 0.9871015 -1.2910078 4.7100983 -7.5850563 3.0888858 -2.0098763 -4.5104437 2.0528386 -2.1578217 2.3299057 -1.9084587 6.6137986 3.1207561 1.5220298 -4.4436746 -0.75266 1.7671846 8.873577 1.8004446 -0.4236813 -0.5382399 1.3919388 9.241036 -7.093807 1.9451505 5.054646 6.9487987 -2.389616 -1.8261443 -0.9494571 0.16992772 0.5732574 3.1396816 4.7256894 4.2756896 2.0375075 -5.0530562 -1.1601706 -8.599869 5.758626 0.48627353 0.28569958 4.6845293 7.2746353 -4.571173 3.0526867 -10.02285 -3.6154068 -0.4809399 1.3904634 -4.5735736 5.4106717 6.3284674 8.764284 13.378028 0.8569461 0.8127678 0.073445074 6.531946 -16.434551 7.3671303 11.755491 -2.5163743 8.554853 10.207865 -7.988632 -3.9981833 2.4719975 6.8965187 -3.3526812 4.127982 0.48312736 11.840727 2.5537982 -3.9528496 0.7500038 2.04902 4.8554416 8.675504 -14.351797 -3.7854211 9.476009 -7.2314687 -0.15174344 -0.29578936 -1.2000055 -8.994337 1.8059236 -3.072175 2.0066473 1.9607049 8.180332 13.3279915 -2.0633025 -10.858774 5.0558743 -2.4165936 -5.9908943 8.547997 0.107058585 2.2396493 9.705946 -4.0726748 6.459797 1.5986638 6.955762 -0.90970814 3.047208 -0.6407011 1.242811 11.094363 3.1574368 -7.592645 -7.691806 1.5134829 2.5408826 -3.8903418 0.712831 7.037873 2.6035068 -3.6095188 -0.47331548 4.2982035 7.7297225 2.0608568 11.522445 -0.7876339 -1.136381 0.4805448 4.2826796 4.399772 5.18395 5.4168377 1.9138861 -3.1261768 0.9665 2.781473 1.5240242 2.3053992 -5.9853506 1.0350058 -2.6074529 2.0657387 -1.0541193 -4.7619953 1.5093797 6.2227526 -9.374467 3.5423486 -4.038233 -2.0032806 -6.0363784 6.3756447 -3.6230881 -3.5587976 8.321765 -6.013309 4.220114 -16.395163 3.9025154 -5.928248 -1.4894682 -5.5708513 5.157211 2.9894526 1.5100962 -2.663182 -4.9196243 2.4689333 0.4521508 10.52669 -2.4811993 -5.8385096 -3.1508138 -1.4586844 -1.8167852 1.9314245 -2.2605195 1.0032644 3.898839 -0.15876827 0.39980233 -4.2112904 10.463162 8.055 0.3988387 -1.5204161 2.2010798 3.267794 -4.3662825 8.757612 -4.2740803 -7.7708254 -5.843198 4.1341305 -5.0104637 -2.6860983 -3.953462 3.077947 1.9902531 4.0608573 -5.127729 8.247128 -2.6191666 -5.4239936 -2.372502 1.7601757 3.4532008 -1.6745623 11.291818 -0.83816326 0.09070739 6.516083 -4.9643435 -6.6796975 3.7802343 -3.8367531 -0.5460044 7.605432 6.632212 1.8704476 -4.0083666 6.266743 6.780204 6.9220843 2.6014197 4.9514503 -0.76811033 3.8380816 -2.9605439 3.52862 0.9122353 2.2910357 2.7875128	All-cis-icosa-8,11,14-trienoate is an unsaturated fatty acid anion that is the conjugate base of all-cis-icosa-8,11,14-trienoic acid arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and an icosatrienoate. It is a conjugate base of an all-cis-icosa-8,11,14-trienoic acid.
10472401	-0.22905068 6.5591626 -4.400357 -2.4241033 -4.796763 -6.5508366 -4.9700203 0.44070882 1.5217896 4.428185 6.368495 -5.5110555 -0.49097362 11.182532 3.9971597 -1.2353997 7.736168 1.8200399 -11.88463 3.686573 -3.3863854 -8.865577 -2.8734357 -0.84914684 -0.468344 -1.7503395 -1.2302061 9.075487 -1.4741024 -5.699988 -1.310762 -1.9406561 1.5094469 4.682877 4.6218014 3.3078315 -1.1949182 3.5181985 -1.8192003 -2.3810945 -1.532061 3.1067991 5.506439 -7.915861 -0.30456677 -2.9986951 5.0787673 -2.6581104 -1.6153216 3.9267495 7.527551 -1.8950691 3.6707883 3.3077593 -2.1186278 5.2873936 -5.0698714 -1.443863 -2.7315905 -0.952203 2.5261416 -0.3690527 -4.953313 4.800418 -3.4729166 -1.1961061 2.799486 6.2262573 -2.6018624 3.4682267 -0.28487307 1.3056387 -4.0284557 -0.4619376 2.01063 -4.1778035 -4.248371 10.409527 7.939782 9.908963 -0.41975483 -3.7108684 0.62471634 5.2161236 0.08423571 -3.892685 1.4900124 -5.285433 10.061378 -6.012967 0.91561097 -4.018092 -2.0846057 -0.011227295 -1.9558876 5.4272637 0.5630196 1.3612603 -6.157205 -0.73737127 -1.3953985 -8.248235 -9.172067 -1.4349658 9.61165 1.0406978 -1.2588543 -5.3486514 -2.0282664 3.0208814 -5.940793 -2.9074345 -0.69292474 -2.0119283 9.26378 -2.054923 2.30985 -2.1014147 2.8150492 6.2258997 2.1986067 -0.1560237 -6.6642995 -0.86221176 8.819707 -7.5487423 7.002356 4.353832 -3.0415876 4.9130535 4.3649673 0.52418673 -9.713716 -0.056501295 12.547785 4.555728 1.5529956 -0.5906384 3.9625688 9.86482 -3.2513003 -1.8652728 -4.1345077 3.8832674 6.0783763 -4.1741652 -6.685019 1.5897188 -4.7139354 -0.57889783 5.7100782 -3.756016 -13.96812 3.5220554 -1.6803409 -0.17535883 5.961912 1.0989693 -1.6462951 -6.9625144 -1.3274273 1.6401968 -4.6365404 -1.9832057 2.5709786 -4.047682 12.269599 4.3533244 -6.1968117 -5.3331647 -1.0422953 3.1061416 4.6775184 -2.8814137 -0.09658806 -2.4504678 3.1494937 1.2232013 -2.329234 4.7452445 1.7074947 -0.33776233 -9.386537 -3.3798904 2.2351923 -1.9752966 -9.175364 7.1122737 -0.4956358 -0.60879844 4.487609 3.127759 2.2529154 -2.6317053 -2.970848 -0.7005954 8.102094 -1.2906784 -0.11457823 1.5398964 1.3285688 -8.288156 2.1329749 5.262103 2.9957302 4.1579285 1.3595334 -4.5555696 5.7382092 2.4637687 0.7990284 7.3925185 0.56338376 -1.2804735 5.232517 -0.10060564 -0.6753462 2.4922848 -1.3843753 -0.7318454 2.51653 -8.606685 -1.8017442 -0.9721834 -5.829468 -3.4200563 4.4580083 -2.7820117 2.7282608 -3.1631114 3.8647346 7.4540563 5.2516026 -3.2052193 -2.3297858 0.15936157 -1.8760964 -0.33604604 -0.27720863 -7.300722 -2.1611154 -6.4968147 -7.5792747 1.3630964 -2.3957307 -4.531925 2.0787077 0.5032991 -2.8902714 -3.122879 4.069694 3.9221616 1.4421862 1.8813982 -1.7035531 0.6931317 4.3696427 -3.1791368 2.9406254 -3.1995516 -3.3382766 -4.973343 -7.5626326 3.2486982 -6.342618 -1.8303773 3.0099394 -0.4766431 1.7475239 1.5040747 3.8215072 -2.4550104 -2.7777772 10.334896 7.5747757 -2.0928519 3.285949 4.9334946 0.013960879 -4.4984374 -11.76363 -7.33914 -5.076101 7.750402 4.88564 -6.43576 -2.848471 1.3161265 9.3289385 3.616491 -0.19489996 -1.5250484 10.19529 -1.1540277 -0.80777895 -6.9289207 5.9101458 -1.6983429 1.6518137 7.4928546	Ochracenomicin A is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has a role as an antibacterial agent. It is an angucycline antibiotic, a member of phenols, a member of p-quinones and a tertiary alpha-hydroxy ketone.
90658377	-0.7920917 4.473363 -3.0214238 -5.820699 -2.409607 -7.8566346 -6.609623 0.6528845 1.1810937 -2.334577 8.811221 -9.072436 0.82849014 10.653802 4.279977 -0.17100497 7.3020325 -0.45313182 -14.198948 5.5323887 -2.9833653 -7.512631 3.5397575 -7.3913364 -0.45321035 -2.196993 -0.3865791 9.800066 -1.4757102 -3.9746182 -0.55010724 -4.2667475 6.9404836 7.8820953 1.1993461 8.771717 0.08841085 3.5118117 2.196168 0.8423985 -3.0042856 -1.0880663 -1.8440077 -11.414442 2.6451774 -2.0698702 6.6948543 -6.187087 1.7030271 5.422514 6.9767146 -1.454192 5.218053 7.942604 1.5997534 3.1855943 -6.546036 -5.725425 -4.9471507 -1.5796007 -1.8631504 -1.6151612 -2.8378925 2.7780287 -1.5227726 -0.056794763 3.7424212 5.4604425 -1.267514 5.520165 4.6108356 2.0632539 -3.4475007 -2.2896175 -4.2785873 -3.902039 -7.0416255 8.762052 13.016135 11.503251 -0.13328592 -7.79174 -2.0020375 1.3613422 2.077686 -3.1856434 -4.410056 -0.44538736 10.524111 -2.1740673 -3.225407 -2.3224375 0.8391038 1.5639722 -0.06800912 5.3133936 2.903122 1.8247142 -5.126877 0.48167935 3.7886343 -9.477159 -9.594097 -4.645817 1.6434028 0.4500575 -0.024227086 -5.554866 2.2207582 0.57555014 -2.8239372 -2.6249533 -4.100465 -1.2950679 6.0077214 -2.6165931 2.7234976 0.9166174 1.5680617 5.6196513 6.254843 -4.554697 -4.688724 -3.498085 7.084302 -7.54281 8.081938 3.1399362 -2.8666253 1.5422205 5.118942 -1.29282 -13.113782 5.549426 11.093695 6.629337 -0.6326321 -3.609289 8.015167 9.194456 -2.76702 -3.5744624 -7.4982934 1.8539796 9.15109 -11.100697 -4.104934 4.0431275 -5.3839917 -0.09220691 6.2282968 -1.086374 -15.645311 2.3171525 -0.96015203 1.3416439 9.388739 -0.01408492 -1.1291264 -7.0796924 -5.483217 -0.31526268 -3.1154494 -2.7841957 8.419951 -7.49057 12.2371235 7.791031 -6.826997 -3.0663612 -0.120531455 3.5137286 8.367895 -3.3914032 2.5402055 -2.725982 5.9441085 2.0851047 -2.3002958 0.36588442 5.4492607 -1.4557436 -7.480214 -4.2726245 2.5138514 -3.0632315 -10.4895935 6.6026726 0.71109414 2.3988347 5.2828197 2.0098343 1.3333838 -0.10388413 -8.047364 -3.1752558 4.208291 -6.6842895 -1.0130169 -2.2011151 0.18850015 -7.3758163 2.864354 3.90405 -1.9308529 -0.048013553 0.42334384 -1.0183811 6.1950603 3.681597 -5.102623 7.7409887 2.5038643 -0.24916178 6.241961 -1.2586738 -1.5983739 3.6360295 1.2516873 0.2779178 3.9895368 -5.766048 -7.4921665 1.593085 -6.7716565 -1.17481 8.672001 -7.9056587 3.030911 -6.8516965 6.650146 10.373597 1.0705867 -2.520733 -0.9344121 0.90832484 -1.2877421 -0.32643005 0.32664964 2.1550038 1.0250827 -5.2835684 -3.9076257 1.591413 -0.2358502 -3.1113951 5.985401 3.404444 -3.5936549 0.43790072 0.50224274 4.4938064 4.7308187 -2.5314507 -5.472754 -3.0759609 3.962275 -3.2698889 4.9209876 -7.590541 0.51323557 -6.1454186 -2.4373465 4.0203934 -6.5717463 0.8934814 -1.4971802 2.4164844 0.55311245 2.6652336 5.1713204 -4.3084655 5.117138 13.165215 8.761753 -5.609008 4.4151645 6.0034537 -0.2151443 -1.4222468 -12.213058 -5.373025 -7.5937943 6.049048 4.7503896 -3.06682 5.715453 -0.2942692 3.8291452 -3.1847453 3.9005704 3.1501465 5.62807 -6.5389423 4.2726836 -4.5655446 3.0364168 2.587846 1.6705725 5.5660057	Dihydrogeodin(2-) is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.
122331	-0.6602396 6.259274 -1.0549928 1.4495189 -0.060088612 -9.988795 -2.2525043 -1.5137892 6.3897176 1.4690245 1.0595989 -3.57847 -5.754581 7.88511 2.1739383 -1.9265097 2.8959944 -2.7667863 -12.871621 4.9450912 -2.5454338 -7.688155 -9.497106 -1.589174 -5.648306 3.6509762 0.42506957 1.421213 3.365878 -3.0455961 2.2347426 -2.2610059 3.220541 6.391302 11.418862 -1.5418307 -0.78414416 3.9306645 1.3920739 -2.9744363 -6.9007373 -0.10467681 0.026498035 1.6208155 -3.8565657 0.4432382 1.9288651 1.8021656 -2.8579504 8.354432 6.5542607 -2.516817 4.9368095 1.7676947 7.2825494 0.679531 -3.2147183 4.555034 -3.177338 0.2141267 4.009682 -4.7727733 0.35284626 5.921603 -3.9484704 -0.5303577 2.4255753 4.995944 -2.1309373 -5.349501 1.791491 1.0964824 -2.5807178 0.5283022 1.5554168 -0.71779007 -6.3162303 3.6792257 0.48434606 -0.16770896 -3.8909163 -5.466957 -0.61047626 2.3781018 -1.5133023 -1.5004722 5.878552 -0.33932203 1.8073238 -1.0899557 0.639313 -1.7819728 0.25107288 -0.31449544 -3.4655664 -2.3867512 5.312129 -0.015176758 0.09654176 -2.8357885 5.974008 0.94814014 -9.098037 -0.58743656 7.2318645 2.5992227 1.6539574 4.4359775 1.410408 -0.72465354 -2.9658663 2.6236455 4.3739886 -1.9142618 8.737119 -6.0568337 -2.9580321 1.3466825 8.455494 4.842221 4.403925 1.557321 -7.249552 -2.945719 3.0311608 -8.477772 7.611291 3.2104735 -6.5800123 4.208014 -2.8725286 4.4336905 -5.523502 4.79445 13.540366 1.1550183 5.770439 -1.6362004 7.867899 7.3941216 0.86744976 -0.9794176 5.4491463 2.9708767 7.8678946 1.6741719 -3.6860738 7.87748 -7.520097 -1.3384311 4.6978683 2.4251354 -5.7634926 0.86559725 1.9441621 1.0428641 9.24566 3.274733 5.570316 -3.257321 -7.886137 1.0459809 -3.5123453 0.71129394 3.3043568 -2.4277306 13.523822 3.2160497 -6.2454896 -1.8149142 2.6211083 3.9417918 4.1438518 -1.7709702 -1.8957765 1.5446225 5.349192 4.450452 0.020175934 3.209444 -7.350553 0.3818259 -5.7417283 0.052076716 -0.7127719 -2.0943277 3.878046 -5.5005193 3.8856168 -2.4540854 3.7690713 1.212806 -0.8300809 3.4439456 -1.3173089 4.408775 1.2592691 0.054875612 2.2614303 0.3860463 1.9136441 0.6949942 1.752503 6.8848357 3.8987837 -1.400104 0.9678924 -0.552695 2.1053305 3.494908 2.4532905 -0.803652 -3.5116472 -2.0549726 -2.7364643 3.91484 -0.16375881 2.3868413 2.8337626 -4.4511275 -0.9951262 -5.7645736 -0.21356916 4.476921 0.08584485 -5.970288 -4.979293 -2.3417878 1.4169306 0.7110704 0.9728546 -0.4783763 1.5333148 6.3391075 -0.94966584 -1.0376846 3.5626552 0.7891295 -5.200869 -2.1372728 -0.9652216 -5.6055984 -5.789373 0.12259647 4.042382 -0.37765452 2.085297 -3.045502 -2.791668 -3.4888244 5.862486 1.3865976 -1.9802972 6.6742024 5.775798 5.4482145 1.6329223 -7.7800336 -5.2156725 1.2156172 -4.333563 -1.5290905 0.8395835 1.0946498 -0.6989728 -2.119337 3.6279511 1.0227058 6.045253 0.2582746 0.4306959 0.1687483 1.438705 1.3348815 8.645005 6.9826035 2.4603727 -1.2193128 0.48176718 3.1996326 0.4486368 -3.1432612 -0.060520172 0.41680413 4.661159 -4.607954 -6.668339 -4.7172203 4.4383073 1.8472676 1.4306076 -3.2202268 9.384309 -1.0527511 1.6577654 -7.18188 0.51195264 -4.3895926 5.092121 0.5592308	1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is the 1,2-cyclic phosphate derivative of 1D-myo-inositol. It has a role as an epitope. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2-cyclic phosphate(1-).
5282096	-0.29945105 2.8010502 0.14987482 -2.8930476 0.3388525 -4.789856 -3.3425012 1.0116632 -2.0494938 2.3385437 6.3412857 -4.5613623 2.1704848 4.95159 3.9871488 0.095428 2.829832 1.2062081 -6.2337613 3.010954 -1.6210177 -2.5142357 0.3554655 -4.5382586 -0.048175663 -0.04328519 1.4445083 6.082449 -1.9779441 -1.6966567 0.007010378 -1.476441 1.2685344 1.8501393 2.8253417 2.3075368 1.2465929 1.7605253 0.59510607 -0.73404217 -0.7943877 -0.48435396 0.17701843 -3.0063815 0.36396098 -0.29411367 3.774849 -0.95481056 0.67096466 3.2682593 3.2067425 0.89486325 1.1638081 1.2548114 -1.4199864 -0.018630542 -4.1535325 -0.37691265 -0.15981312 -1.2705643 -1.5536481 -1.2108754 -0.93566835 1.7590511 0.19372848 -0.5152278 0.16074234 -0.09115718 -0.33358067 -0.3449884 2.3576415 -0.48908472 -0.78362375 0.6076385 -1.5218875 -2.5274014 -3.9253082 5.8138576 3.981003 3.413551 1.4019246 -1.5504308 -0.036935043 0.23269159 0.113077015 -0.71046305 -0.96001005 -1.6811445 5.576404 -2.5676465 0.08951052 -3.1978867 1.4053143 -0.3393378 0.76087606 0.047200978 0.61538136 0.55708325 -3.9539275 0.6315189 1.4719168 -2.770201 -3.9186306 -0.76701885 1.2241138 1.6561761 -0.60338676 -1.5040628 2.1621306 -0.5923954 -2.0068595 -1.0663651 -2.2685575 -2.238019 3.5960798 -2.0777488 -0.21388677 0.9008959 1.0063022 4.353285 3.199044 -0.040472288 -1.8665113 -0.67921615 4.8687034 -5.020698 2.4647446 4.009765 -2.4360635 1.8729159 1.0226032 -0.34688658 -4.3779254 -1.051309 4.56542 2.8586192 -0.8277456 -3.0143898 3.5799115 3.7026975 -2.1276257 0.7718749 0.68943167 1.9799564 5.722899 -5.7945437 -2.0796037 1.7880251 -3.8211892 0.7673133 3.7712116 -1.9580292 -7.41504 1.8463535 -1.3394734 1.639545 2.0227563 1.6172814 1.9400915 -3.5823326 -2.1072192 0.89064616 -0.02935183 -2.0802116 4.8967557 -0.2529158 5.485111 3.186938 -1.3756768 -1.4645839 -0.16562709 2.3762417 2.8401892 -0.53540236 0.10026489 -0.05692345 3.2187514 0.12158003 -2.8961947 1.6299329 1.969395 -1.6370213 -5.527909 -1.9745183 1.8394284 -1.2214892 -2.719275 0.22159234 -1.0082424 0.91246706 3.3416934 1.1171145 0.92967534 0.11890011 -2.1207542 1.7812657 3.9036446 -1.0498781 0.63673735 0.018042356 1.8094649 -3.3981712 1.7527235 1.3779649 0.15954223 -1.2978413 -0.3577762 -2.5653849 3.3261538 0.34044635 -0.77577066 3.4490895 1.5076607 -1.9076866 2.0260124 -0.647125 -0.4030027 0.6658767 0.7751198 -2.6277614 1.2081207 -2.0727332 -3.7232072 0.18767272 -4.033225 -0.03125601 1.417514 -0.5012389 0.3326144 -1.4827464 2.9374177 4.401218 1.4513228 -1.3261933 -2.3113766 -1.0398291 -1.1038995 0.098674804 -1.9985237 -2.4288628 -0.5115468 -2.653847 -1.2511849 -0.5813955 1.4049772 0.7681751 -0.75347924 0.09487775 -1.3079939 2.9183717 1.5438054 3.9273586 0.56146765 0.59298176 -0.7871661 -1.6689138 2.0941505 -3.369935 -1.3434671 -2.792774 0.04627279 -3.8218474 -3.3655179 0.4341713 -3.3631568 0.4579091 1.8799989 0.351022 1.6401714 1.4200264 0.660329 -1.4358473 -0.605608 4.603035 2.87719 1.0293517 2.000628 3.2854593 2.0418217 -0.5752655 -4.852708 -1.4657226 -2.6558802 2.7073529 3.5166936 -1.9916203 1.7891941 -0.34121022 3.8131864 2.6834157 -0.07068536 0.6538707 3.11202 0.036911912 1.6078242 -2.2864554 1.8466557 -0.8716033 2.27578 2.0069296	Caffeyl alcohol is a phenylpropanoid that is cinnamyl alcohol in which the hydrogens at positions 3 and 4 on the benzene ring are replaced by hydroxy groups. It is a catechol and a phenylpropanoid. It derives from a cinnamyl alcohol.
125094	-0.2630588 1.4250338 2.366225 -1.7436392 -3.1956158 -2.6319973 -0.029369362 0.6378053 -0.028693676 3.4477165 1.8445287 -1.1617796 -0.6297685 1.6842642 0.3100363 -0.1210652 3.709888 -0.64421666 -5.8870997 1.42517 -2.5207558 -2.9376929 -0.97999156 -3.6422255 -2.688447 0.23133966 1.5282062 3.8936255 -1.4093155 -1.1440582 0.48230866 -1.0599716 0.54302084 3.0468585 2.8251655 2.5078988 0.7631539 2.3233469 -1.2209064 1.5827347 -1.2694848 -1.2405187 0.40350103 -1.6201763 -1.5500257 0.70850194 1.5792203 1.4458555 -0.9461632 3.7888694 1.3789029 0.69948775 2.5144436 -0.089533344 1.633645 2.6254332 0.92786515 1.5540792 -0.2257185 -2.4184918 1.2568364 -3.7612336 2.8405209 3.369507 0.19105777 -1.2901882 2.148753 -0.09630571 0.1783188 0.06465632 -0.4685046 2.8866396 -2.1167276 1.4995756 -0.53502154 0.18347317 -0.8007988 1.7597332 0.48419884 -0.08758487 -1.5285194 -0.13322695 0.7741433 0.8060929 1.7044443 -1.1776695 3.0320868 2.3879273 3.8790324 0.24699967 -0.17271715 -1.7135012 0.39150774 0.3775918 0.923281 1.9906874 0.7281634 2.60019 -0.2606985 1.2068309 2.1849468 1.2829183 -0.93360513 -1.3464828 0.08713165 -0.29572695 -2.1737666 4.821852 2.0806935 2.422961 -2.139141 -1.8415693 -1.8972869 -2.6690722 0.98579556 -0.7634152 -2.1068172 0.891747 0.60342973 1.9074335 0.9266682 1.2860084 -2.8027852 -0.58358276 -0.97010976 -2.271596 1.8332145 3.201595 -1.0375448 3.4111807 0.85185057 -0.20971105 -2.824657 1.4526467 3.0275557 0.2420253 -0.063967615 1.3394715 5.4658747 0.13320291 -4.690277 0.05818543 1.7718174 2.652962 5.063202 -5.926878 -2.1335304 3.3519325 -2.802313 2.145778 0.823592 -1.4218667 -3.6759906 2.4152274 -0.676789 1.7372863 2.147174 3.3068285 4.050483 -0.39182544 -1.2289995 0.39844945 -2.0801842 -2.222488 -0.51808256 1.0852095 5.4563665 1.8046465 -1.1352421 0.71021247 1.5938398 3.677577 1.1185722 -1.176149 -0.63277614 -1.1046966 5.0343037 4.365279 -2.711921 -1.3890338 0.3744824 -2.246491 -2.2637925 1.5275376 1.0740185 -0.40378612 0.9590325 0.67462796 0.9329313 0.5421614 1.6591876 2.3920283 0.34301335 -0.21550031 1.9656389 3.3361402 1.1041486 -0.6995538 0.35292155 0.45666093 -0.13604057 -0.101812296 2.2968898 1.9198598 -0.1893327 -0.7144087 -1.199691 -0.746344 0.90335834 0.82336617 2.6974452 0.86604446 -0.8498652 0.02019146 -0.3557033 1.7983638 -2.1513424 1.7245288 3.2624526 -0.10991338 0.47170457 -0.6216022 -0.023663238 2.3496063 -3.9565713 -2.2557206 -1.3056287 2.812881 0.5211255 0.6641659 1.1315223 1.7896649 -0.3020701 0.35178223 0.1963169 -0.8791128 1.6527679 0.59085226 -2.51207 -1.9930532 0.3005337 0.48854578 1.060339 -1.3315172 3.2153494 1.8671138 -1.4689811 -0.8495835 -1.5820127 1.3300827 2.2274585 3.3497007 0.98043305 2.037912 -0.26783115 -1.8983905 0.39980742 -2.6960664 -0.89559484 1.597024 -0.8914985 -0.3383033 0.2670354 -0.6746545 0.85533756 -0.87255853 2.781622 -0.19233969 2.6540966 -1.3849505 0.4244557 0.2364549 -1.4093697 -0.0015858561 4.570838 2.5151858 -1.9597986 -0.72162616 -0.018777005 0.3807219 -2.0409694 0.1285466 -2.7601566 -0.5207609 3.7254946 -1.9762552 -1.7964414 -0.21120311 3.6277008 2.4145129 2.9209914 -0.6170266 5.106307 -2.7597673 -0.65377873 -4.7627244 -0.89542305 2.3145204 3.408355 0.84129065	2-methylerythritol is a tetritol that is erythritol substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from an erythritol.
5283183	5.3612175 10.271646 0.46330595 -6.745189 -2.2353764 -7.1220603 -6.438718 4.13591 -9.247898 6.423358 9.699429 -7.6721187 4.244016 3.5426002 2.130451 -4.953355 5.244423 4.28916 -14.446664 4.531908 -3.9849107 -5.7000566 -1.2236611 -9.87637 -6.620678 4.921111 6.1401124 11.478061 -6.3452897 -7.2270746 -0.69165695 -3.6862643 -3.5801535 6.037864 12.840579 8.062735 -0.063317955 6.1506643 -0.97907454 4.7994647 1.0101129 -5.41212 -0.27454278 0.22903576 -8.375463 3.913708 -1.1272185 1.7472531 -2.540004 2.4736512 6.8986444 5.812108 4.6946774 5.5193605 0.6157577 -4.136491 -1.8367203 1.4299791 2.3226326 -5.5163193 0.8078079 -8.858896 0.38943785 9.673657 2.3274724 0.75140685 3.1099644 -0.5804212 4.203932 -7.549802 6.224027 -0.097374745 -6.6530924 1.4671545 -2.2514303 2.401743 -5.6257577 7.24689 3.314228 4.170196 -5.020274 0.5118156 2.3766391 9.889213 1.4281282 -3.2031577 -2.5773704 -0.8742732 10.621362 -5.0203567 3.4756486 2.3891704 6.6003966 -1.5878866 -0.6873718 2.674893 -1.577353 -0.12751631 -0.92134345 3.0037177 5.0306816 0.4278435 -6.451475 -3.501041 -4.452428 5.8363895 -3.7984452 3.4169447 3.1237476 5.6027136 -5.618259 -0.6735519 -10.719878 -5.1095767 -1.0980455 -0.4438771 -7.037181 7.658425 5.3813725 10.183543 11.050391 0.7742644 1.7388191 2.2039647 6.7497897 -14.869342 8.6631155 11.241803 -5.1094904 6.2494473 9.668284 -3.815046 -4.445497 2.0612288 7.8407125 -6.767384 1.4381596 0.5870773 12.917518 2.2178416 -2.3808908 1.0682194 3.0180776 6.105448 8.676796 -14.607186 -4.2875853 7.038346 -6.3743076 -1.2424325 -1.7342815 -2.9470265 -10.018309 4.4684987 0.36207914 -1.4324387 0.081838414 9.45396 12.805657 -1.6756499 -10.105728 7.3425145 0.5421544 -5.3900175 7.993316 0.43228397 4.8608694 8.716906 -2.4684644 4.688838 -1.3220518 10.801123 -1.3242804 2.3113132 -3.7517552 3.3062062 12.715587 4.5492268 -6.3280416 -7.2019672 2.7216449 1.1304967 -9.333444 -0.38900506 6.455676 4.3899117 -5.322301 -2.3238068 3.9371784 6.89556 3.7724385 11.451663 1.196862 -4.2727494 4.4282527 5.9064436 6.9325123 2.7902095 6.19797 1.452278 1.4879379 2.2182841 0.9697623 -0.5181054 2.6700175 -4.2452035 1.2994175 -5.634692 5.4131308 -2.1471512 -0.18265645 3.0837562 6.6835423 -7.3724003 4.1664 -3.3110666 -0.4856665 -5.972953 6.342685 -3.9130652 -2.5363986 7.8233037 -4.0514154 4.602909 -13.995103 3.6853118 -7.783968 1.346988 -3.593423 6.7729554 3.3100164 2.2379093 0.6742939 -3.9167771 3.8227954 -3.677741 5.4743133 -3.9235954 -6.7587757 -8.639734 -4.3417354 -2.0797453 1.9974821 -5.034479 2.3810582 5.463819 -3.9398937 -1.1262072 -5.053469 7.970974 7.6654677 2.0514936 0.17081723 3.3953722 1.9440169 -6.190028 9.650253 -1.284818 -8.240822 -4.3555565 5.059869 -5.8872046 -3.7652624 -4.1209826 2.2788377 4.5664325 9.398337 -3.0059862 7.657072 -2.6415431 -3.2740452 -2.595789 -0.31630212 1.4303985 1.1163596 10.822378 -1.0617328 2.3940103 5.9925694 -4.3080835 -8.134467 5.975793 -3.0540228 3.1434438 7.867759 4.8804917 -0.07567026 -1.2225157 8.079847 6.78833 6.2025986 1.9391702 4.879707 -2.3835704 0.5383985 -2.6058276 0.86924154 2.3618476 3.8042784 2.278365	8(S),15(S)-DiHETE is ab 8,15-DiHETE that is derived from (5Z,9E,11Z,13E)-icosatetraenoic acid and has (8S,15S)-stereochemistry. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHETE(1-).
10238657	-3.274509 3.3955104 -6.471016 -1.6674107 -0.5862433 -4.891975 -5.591201 6.6812034 -2.1108434 3.0128014 7.4098372 -8.591021 -1.3360509 11.312002 5.8033037 -4.8375325 2.7685409 -1.830131 -14.80362 6.364086 -10.203694 -2.1060026 -2.6173635 -5.462215 -2.1308837 -1.1195961 -1.7460248 6.289208 -1.896801 -6.695797 -0.6362263 1.0806736 1.9520314 8.520309 2.8335135 2.8896275 2.0724277 4.451951 1.2270807 -4.8512154 -1.5807188 0.7227525 2.2107403 -3.6837678 -4.7321906 -0.35181284 9.438481 -6.495655 0.30042857 2.868599 5.52146 -0.44766998 6.24556 6.216058 -1.8642038 2.923419 -3.9882467 -6.141098 -5.2425594 -3.7091193 -0.49597603 1.6120191 0.44219306 1.7611966 -7.523844 2.208505 1.0053937 -0.9167055 0.0023941398 4.085736 0.36111385 -0.49600247 -2.35503 -0.96397316 -4.5685053 -2.6596012 -3.1300113 6.968515 12.34372 8.860478 2.6446044 -3.3048139 1.428369 3.495927 0.34413618 -1.8825107 0.5349149 1.0546817 9.116924 -4.1785116 -3.555984 -6.5958014 -1.2777361 -1.3594911 -1.069781 3.918765 3.9108405 -2.9558036 -3.0950737 3.384142 -3.891702 -4.549128 -5.5160017 1.2233136 2.7538977 1.2041667 0.8865783 -3.2975132 -0.8605002 3.9077344 -8.540494 0.21610492 -3.141483 -5.360117 4.714724 -1.8897271 2.6950727 3.936809 1.5968213 9.169966 4.8952823 -2.7309957 -8.133797 -2.7209797 6.1585298 -6.4734097 10.578278 3.710658 0.47740555 5.1961217 8.259263 -3.1511817 -11.074464 4.5134163 8.68116 2.850713 3.6768074 -6.495434 4.522954 6.846967 -4.5271444 0.39605406 -0.11226947 3.4722888 10.81058 -5.5832176 -5.218043 6.957547 -6.688167 -0.4913164 8.386024 -6.6622944 -9.262449 0.7236974 -2.1174202 -2.1932104 5.3848248 0.976403 0.32136622 -5.66911 0.13796853 -1.7272007 -9.6472645 1.6198562 2.0563693 -8.270113 11.000126 4.358591 -3.7480335 -0.2242997 1.8571335 -2.4957101 10.737713 -1.3649995 6.0172377 -3.8701506 4.5818133 1.6477739 -2.9185863 1.5051885 6.2937975 3.6291585 -2.2266302 -1.6100327 5.552289 0.41240698 -6.9789877 6.1437283 -1.1332533 0.4677186 11.472193 0.4319404 1.6347076 -1.4764112 -1.4246268 -5.2425017 2.2343163 -2.9454036 -0.6533291 1.0355152 4.433894 -9.469798 5.4116225 3.1667714 0.35290354 4.368962 -0.9575372 -3.2068114 6.2409477 5.7087913 -3.207668 8.501888 3.662273 6.4509497 8.700293 3.254667 -0.19600964 4.80928 -4.985512 0.05774542 1.8204601 -12.617805 -7.8472123 -2.353422 -6.926749 -3.324454 5.9293056 -3.8095424 3.7151155 -3.0046008 3.0935543 12.017315 1.775697 -0.49306726 -0.45129162 1.6741104 -1.5396652 3.4519515 0.72907007 -0.4188895 2.5000634 -8.554486 -6.2033973 2.1498947 -3.1463218 -0.28734118 8.087491 1.3941479 -8.282724 -1.1891093 3.525511 5.2295003 11.080742 1.2837465 -6.312506 1.2671775 2.550888 -7.197666 2.2115278 -7.5073643 0.053448796 -1.2291098 -3.4005294 4.8052206 -7.1478667 -2.2311459 -1.6378055 1.0331194 1.0004473 5.9073124 2.4174232 -2.6082697 1.793951 10.826655 13.752612 -8.5672245 2.5303738 3.7354302 0.9762832 -4.678803 -8.9378805 -6.307474 -6.549829 7.3456807 7.0224223 -6.219118 3.8810277 -1.9347944 4.6391525 1.1774503 5.2129884 -2.081611 9.51642 -6.288298 1.7876445 -6.7264123 1.2061017 5.4155397 3.4036632 1.5434711	Amisulbrom is a member of the class of bromoindoles that is 3-bromo-6-fluoro-2-methylindole substituted at position 1 by a 1-(dimethylsulfamyl)-1,2,4-triazole-3-sulfonyl group. A fungicide for use on potatoes to control late blight (Phytophthora infestans) and downy mildew [Plasmopara viticola). It has a low mammalian toxicity but it is considered to be a reproduction toxicant, is moderately toxic to birds and honey bees but poses a greater risk to aquatic species and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of sulfamides, a sulfonamide, a member of triazoles, an organofluorine compound, a bromoindole, a sulfonamide fungicide and a triazole fungicide.
10447050	2.501189 6.2925687 -0.33905268 -5.9111605 1.3200579 -10.066539 -8.070476 4.0441027 -8.276591 5.0785127 12.877846 -7.8893137 6.9198713 6.7640834 5.685655 -3.7269015 4.3393507 2.1729014 -11.323756 5.6082287 -3.849519 -4.825414 0.2572326 -9.446703 -1.3065743 -1.1746329 4.5962276 11.17471 -4.619477 -5.119638 -1.6099763 -2.0850115 1.4326859 2.4941401 5.161864 4.939662 5.265898 1.5297619 1.8635491 0.6871551 -0.41026685 1.2969975 1.9219261 -4.415341 -0.6986983 0.19659139 6.302719 -3.245887 -1.973259 1.0748321 7.710361 3.3257654 -0.21078706 2.5296292 -4.061302 -0.84490526 -6.8126 -2.365203 0.2631812 -0.7372139 -2.0361092 1.0259008 -1.5324074 1.5852576 -0.5826981 2.8061259 -0.027921572 -0.3487376 1.1560894 -2.401823 4.779987 0.86784047 -3.2791467 1.1458622 -3.625131 -3.5298254 -8.561754 8.465655 7.4818487 8.502166 1.5911235 -2.8165307 0.216468 1.9099258 -0.98214966 -2.223397 -3.9804926 -4.0119143 7.8616414 -3.1630898 0.6999748 -6.243156 2.3552628 0.98992133 -0.34155476 -1.1739827 0.46451378 -1.4517109 -9.647067 0.9141432 0.95209163 -4.042125 -5.977328 -2.317766 2.75206 3.9684217 -0.8276811 -4.8459296 3.5757227 -0.43144837 -2.8603451 -4.104023 -6.6691084 -5.4609575 5.911836 -3.3430836 1.5213505 4.5575237 1.6612753 7.7124505 4.2504897 -2.8369443 -0.02033998 -2.1956472 9.49471 -9.442239 4.4124627 7.852045 -1.8658633 2.083156 3.5210621 -1.0300415 -8.282119 -0.23152916 5.7582 2.0953443 -1.9909577 -6.519308 4.364822 6.17859 0.27099222 1.9815941 1.3456069 3.7302742 9.500304 -10.832822 -3.3858893 2.786277 -5.4415913 -0.67828083 5.8792863 -4.861472 -10.812727 3.0563307 -0.29140633 -0.664633 -0.4302036 1.1901587 3.431319 -7.287847 -2.999676 2.050649 1.2891312 -3.4300156 8.994758 -0.71325713 8.055641 7.5008326 -2.849464 -4.2631454 -1.5124002 4.8439426 4.5170383 1.4979726 0.48667952 -0.74096674 6.557105 -1.8836079 -5.5158877 1.4698259 7.862521 -2.507946 -9.659637 -3.4752197 3.0754147 -0.016147867 -8.756678 -0.30819625 -3.9263384 0.7175313 7.9769616 0.8670114 2.0953412 -1.8438172 -1.7103713 2.4953184 9.715629 -1.1881312 2.1832592 0.6735573 2.7142255 -7.154482 1.7279067 1.5518812 0.3371404 -2.0100114 1.4832575 -5.0906043 8.61815 -0.12491071 -1.2645564 7.4110317 5.4424233 -1.6468399 6.0234747 -0.53967345 -0.6420348 -1.4751794 -0.006689176 -4.035939 1.8399122 -2.7788339 -9.650068 -1.6396823 -6.7417846 3.6914072 2.9322264 -0.9743081 0.37752718 -0.7424445 3.8213236 9.99502 2.927323 -2.8724442 -3.7387688 -2.5103228 -4.0656776 -1.8875151 -2.057168 -5.3423038 -1.9012425 -3.3306026 -1.3867342 -1.4516363 -0.21615355 1.0972495 -1.2657008 0.9141138 -4.441708 4.6979566 1.9588343 7.0618324 1.3633472 0.09188629 -3.3816998 -2.8108833 5.837593 -2.77952 -2.361383 -7.3580394 0.5261271 -5.9490623 -7.3997507 0.7732487 -7.411247 1.5702436 3.8752582 0.8519011 2.0793834 2.9044452 0.41411942 -3.226681 0.29893962 7.7512946 3.8501496 -0.6087506 3.5074317 8.470272 2.169981 -0.4705921 -9.556729 -2.0747268 -4.70316 7.13114 2.876749 -1.2864554 5.0549345 -0.52800775 5.381192 4.2526174 1.0353473 2.4633176 3.2426076 -0.24267492 0.79974866 -2.8068297 2.5370786 -0.043998536 2.8392785 4.3415284	1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one is a diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.
5312765	3.7003813 7.082919 0.4074117 -5.5023427 -1.1749787 -5.141585 -4.708976 3.0754347 -7.434816 5.106719 7.9240527 -6.4993377 3.3181453 1.6693269 1.065348 -4.0048976 3.9233596 3.7284553 -10.501039 2.7569687 -2.5139425 -3.615484 -0.3149811 -8.460416 -4.3442073 4.1149344 3.483924 8.954341 -4.965006 -5.935956 -0.47203457 -3.500111 -2.3714309 5.103397 9.869547 6.524214 -0.58306897 6.7485266 -0.5927835 4.7682595 0.5391011 -5.519554 -0.55063444 -0.650916 -7.439263 2.931539 -0.8645302 1.6509738 -1.9593015 2.968475 5.8409457 4.555683 4.592931 5.1577215 1.1553216 -3.916244 -0.90722793 0.5059351 1.4512234 -4.1059923 0.48121786 -7.9393916 0.5022421 9.223904 2.2121327 0.9929064 1.9030718 -0.67814726 3.5998716 -6.037588 4.2561984 -0.632177 -4.9060383 1.598591 -1.7123923 1.7103232 -3.5136633 6.0468316 2.8658452 2.8018153 -4.101003 -0.050391227 1.7275445 8.3703985 1.4192343 -2.0364175 -1.5834968 0.026164636 8.768731 -5.0358443 2.2707558 2.7887862 5.696912 -1.3447317 -0.60676396 0.9018339 -0.86911345 -0.10295449 0.5637572 2.9607482 3.7162633 1.0136228 -5.098432 -2.257551 -4.973286 5.0996714 -2.1430593 2.0288255 2.7771327 5.486848 -4.3812013 0.62024593 -8.722209 -3.9235203 -1.0193416 0.010323858 -4.989847 6.2511015 4.7141676 8.187294 9.753121 1.0178996 1.0469676 0.95779216 5.517848 -12.778903 7.0443144 9.60823 -3.7308218 5.9317846 8.2205305 -4.290342 -3.8291385 2.0904968 6.4878883 -4.449614 1.866672 0.7182684 11.000755 2.2069893 -2.6799085 0.76045966 2.1938646 4.656743 7.3960576 -12.465194 -3.8850727 6.746944 -5.752435 -0.32632214 -0.91121703 -2.052971 -8.287742 3.1841843 -0.85842055 -0.0989707 1.1052393 7.6604667 11.252391 -1.6936373 -9.022385 5.113094 -0.7610891 -4.5576973 6.7794967 0.14728856 3.9924235 7.7118645 -2.8986359 4.3414483 0.08483259 7.8418517 -0.67173374 2.400791 -2.1727767 2.107558 10.5697 3.650541 -6.204022 -6.2179627 1.8136821 1.0112903 -6.2171493 0.27396873 6.0773306 3.4139476 -3.9940372 -1.4242979 3.4130077 5.9849076 2.7911093 9.507304 0.4894932 -2.5946786 2.5023565 4.3062778 5.317278 3.2368908 5.111934 1.3853837 -0.42772818 1.5333432 1.2643965 0.6009801 1.8094094 -4.11886 1.0973835 -3.6113157 3.4544268 -1.093741 -1.5954677 2.3934958 5.3459835 -7.0668383 3.6084082 -2.971241 -1.0061883 -5.170653 5.5808253 -3.3751757 -2.7918873 7.059599 -4.3981686 4.0224094 -12.683704 3.328885 -6.1780825 0.6617357 -3.6804347 5.06448 2.8511515 1.5817571 -0.7549796 -3.826493 2.5353875 -1.3641819 6.3114295 -2.4759421 -5.7707 -5.4957223 -2.8982022 -1.4229461 1.5534489 -2.7108407 1.3688403 3.5514717 -1.8719116 -0.6152216 -4.2025847 7.2843513 6.759397 1.0917062 -0.7243587 2.3220584 2.1621919 -4.662469 7.997147 -1.9641567 -6.779904 -4.1615567 3.8123636 -4.813588 -3.100046 -3.2335808 2.1923738 2.9370809 6.302838 -3.360956 6.564271 -2.2659843 -3.2798975 -2.1996238 0.5226109 1.860996 0.044905715 9.178962 -1.2767498 1.3604238 5.1350503 -3.6993763 -6.5602465 4.4143906 -2.1208146 1.5827471 6.4076 4.492451 0.5957674 -2.1077638 6.3095164 5.5531178 5.423429 1.418775 4.481454 -1.5737526 1.4437135 -2.9267755 1.7143036 1.2019341 2.7661204 2.4038541	12-HHTrE is a trienoic fatty acid that consists of heptadeca-5,8,10-trienoic acid bearing an additional 12-hydroxy substituent. It has a role as a metabolite. It is a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a heptadecanoic acid.
119058211	4.4019833 8.345202 1.3495653 -8.006684 -0.92675143 -8.676172 -5.0956826 3.9277556 -9.772418 7.5462723 12.02691 -8.283618 5.284034 1.1434104 2.1184595 -5.836616 5.1563935 5.3590083 -13.746987 5.058587 -4.196715 -5.305994 -1.5508939 -12.21289 -5.513578 7.063022 5.7650394 13.218667 -7.0653157 -8.357077 -1.8362837 -5.741916 -3.0867305 7.1127086 12.729684 9.385571 -0.42079443 10.516032 0.1153191 8.123183 0.03520462 -8.289986 -1.0450162 -1.1570433 -10.480506 3.0029392 -0.88568306 1.61097 -3.4353979 4.391824 8.4148655 6.269185 6.55111 6.9443426 3.1839314 -5.2949705 -0.6120423 1.330262 1.6634083 -5.729467 0.7620161 -9.531906 0.59932435 11.699053 2.3898742 0.5985891 2.7516198 0.37650293 5.598905 -9.005376 5.9819636 -0.20647798 -7.2031064 3.1491046 -2.072651 1.9256427 -6.229657 7.8434467 3.1808472 4.5568004 -6.1087956 -2.1565342 0.88763654 11.937982 3.1966107 -2.5949352 -3.0468664 0.89489245 10.981185 -6.807904 2.8810275 3.8538857 7.789989 -0.33629337 -1.4072232 0.0036818683 -0.21319915 -0.8103472 0.82499206 3.517473 4.7326965 2.1572683 -6.9866447 -2.7684398 -6.730702 5.984705 -3.0355432 0.42136914 4.161487 9.400695 -7.594044 0.4324782 -12.180166 -4.541685 -0.8758862 0.99216276 -6.754904 7.6952457 5.3708854 10.925877 14.355599 0.36717534 1.7844853 0.7300217 8.703655 -19.312508 10.606053 13.477 -5.297062 10.100714 11.174674 -6.258661 -4.826443 3.8473125 9.021348 -6.072374 1.9188933 1.1090598 15.451298 3.8745518 -3.7232218 0.006861329 4.721924 6.90006 10.554477 -16.668432 -4.9312096 9.768985 -7.922606 -0.76666504 0.10750212 -2.2845764 -9.661084 3.2221396 -1.9341578 1.258624 2.1644483 10.4292345 15.799121 -2.8594646 -13.5458975 6.3747497 -1.9617554 -6.472646 9.021708 -0.9386349 5.50764 10.994089 -5.5412774 5.401086 -0.24156973 9.412569 -0.83657694 4.075108 -1.7857107 2.328155 15.515457 5.7367735 -9.397543 -7.966833 3.6555858 1.603196 -7.935426 0.73277175 8.362271 4.873931 -5.900279 -1.7770275 4.6421046 8.074766 4.93787 12.630032 1.681003 -3.8269978 1.8898969 6.4206543 8.095458 5.063142 7.2043867 1.2045711 -1.9802506 1.4465028 2.908894 1.4805803 3.0968273 -5.6318417 1.7884424 -4.024639 4.1285057 -1.3509122 -2.7277565 3.0238671 6.458323 -10.151718 4.9523525 -3.2313318 -2.254579 -7.344903 7.103522 -3.8118598 -3.1513407 11.027087 -6.289689 5.20653 -16.515444 4.494608 -8.174799 1.6283038 -5.913577 6.3763957 4.6996436 2.16612 -2.9190993 -6.5467134 3.6000054 -0.49063158 9.81445 -3.5699534 -8.3599825 -7.009897 -1.815211 -1.3538142 1.0011121 -3.229563 0.61718714 4.0592947 -2.117159 -1.4327183 -5.317594 10.349802 10.793647 2.5329483 -1.3702852 2.2182295 2.6489134 -5.613787 11.449326 -2.4298465 -8.592682 -5.6395392 5.1410484 -8.16068 -3.477506 -3.5529437 3.2623613 2.8450487 8.75007 -2.6981728 9.645456 -4.1057124 -6.1284513 -1.6193877 2.1919894 3.9021862 0.57214165 11.396724 -1.9883565 1.8487 6.058527 -5.113914 -8.872192 6.485183 -3.3633225 1.4675335 9.270672 6.574145 1.0831599 -3.0102413 9.045194 5.467042 8.349763 0.8985681 6.537178 -1.1313856 2.2506247 -4.163601 2.679319 1.9637849 4.791676 3.4988198	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acylglycine, a fatty amide and a lipid hydroperoxide. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate.
150923	-1.7715735 3.3760974 -2.6080077 0.6169033 -0.51415163 -2.3120828 -2.681226 0.25165436 -0.80118006 0.55960727 1.0362351 -2.0405035 0.23472422 3.89011 1.3152632 0.04773128 1.423388 1.7905557 -4.026099 1.3279132 -1.9209547 -0.9484188 0.47089088 -2.4235659 -0.3329542 -0.17114133 -1.1152521 3.0028398 -0.95411026 -2.26686 -0.82139295 -1.6614269 1.5770228 2.570715 0.8837559 2.0150235 0.4213342 0.51298064 -1.3474599 0.13994107 -0.51481575 1.6373262 0.9465705 -2.6612394 -1.077258 -2.6834598 1.9278361 0.19956082 0.59555227 0.9209692 2.897515 -0.68819207 1.805325 1.1333439 -1.3583505 -0.61716014 -1.2565073 -1.9419854 -2.0246956 0.41962647 -0.7432179 1.3443861 -0.8311081 1.5630277 -0.94575053 0.14632647 -0.0005674362 2.8969045 -0.56476974 -0.06623203 -0.5944793 2.1062183 -2.04707 -0.73027277 0.5198739 -2.259849 -3.013481 3.9541116 3.5740387 4.5057187 1.8082447 -1.855786 1.6948465 2.3513334 -1.1694231 -1.1839027 1.4329621 -2.0786319 3.5132473 -1.5338125 -1.1600633 -2.2748537 -0.05544795 0.84355843 -1.228709 1.8205389 -0.058289975 0.8162543 -2.2698317 -1.2409627 -1.3294259 -2.7791421 -3.0864248 -0.77716005 3.4439974 0.3864492 0.7161206 -3.1059873 0.16700846 1.8156364 -1.138713 -2.9891956 -2.736114 -1.9675045 3.401505 -1.6784462 2.239992 -0.16857988 0.8303486 2.5302944 0.8553439 -0.46022457 -3.8104277 -1.1408573 5.0680757 -4.345005 4.137677 1.1548926 0.91920304 1.8844055 2.51293 -1.3674711 -3.8840504 1.1465659 4.361257 2.0461652 -0.12876758 -1.8719467 0.41580546 3.8638813 -1.0056603 -1.039063 -0.6776508 2.0507207 4.6873803 -1.0598581 -1.2228683 1.7571135 -2.949901 0.4720487 3.472824 -1.6384406 -7.9333353 0.87351096 -0.5240413 -1.2895064 3.1380115 -0.24385181 0.81967187 -4.6628327 -0.420714 0.66494185 -3.6949358 -0.5206655 2.1235166 -0.6103425 5.115153 2.750763 -2.9706287 -3.015638 -0.83463305 0.58942175 2.859091 -0.9238968 1.0498304 -2.6627295 1.2208791 1.5211506 -1.523084 1.4752845 1.7823584 -0.68861276 -2.7281716 -2.035094 1.8252082 -2.372614 -4.074485 2.884951 0.38723814 -0.45734668 3.8437498 0.38661876 0.11772099 -1.206193 -2.2428486 -0.6223383 2.3800778 -0.8238098 -0.39035302 0.41588497 0.43605527 -4.594047 1.1078385 2.9780743 0.4975918 1.1239111 0.46889466 -2.3008757 2.619446 1.117685 0.72397846 3.6834848 1.8525021 -0.26638687 2.9612374 0.39956164 -0.46106198 0.80102855 -1.2970858 -1.8055389 2.1571944 -5.587391 -2.0656805 -2.0300987 -4.4520288 -1.4455919 2.4155648 -1.792739 0.53256404 -1.9868234 1.1081059 4.41905 2.1670575 -1.1734552 -1.169767 -0.4711069 -0.13112924 -0.063931234 0.36867747 -1.2189572 0.15062842 -2.9795356 -2.1946895 0.74843544 -1.1440474 -2.1897697 2.218565 0.37584072 -1.2381428 0.45262718 3.0085342 3.2216318 -0.12833379 0.1617393 -1.5878316 0.8485384 2.6900904 -2.6467152 -0.15165415 -2.6065388 -1.1870718 -1.4843291 -4.584844 0.7771753 -4.076831 -0.80524427 -0.8008551 0.28328285 0.90893495 2.2174876 1.5112269 -1.924802 0.22756737 3.882614 3.0513268 -2.7337878 2.0560708 3.0114257 -0.38546413 -1.6882176 -5.0754538 -3.5897968 -2.2116773 3.8631263 2.4015362 -1.8940018 0.35172623 0.0984366 3.2511053 -0.3500987 -0.39581007 0.05084295 4.24301 -1.0651715 1.2757277 -1.5310774 2.0317512 -1.3545246 -0.8865156 2.1115873	3-methyloxindole is a member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group. It is a member of oxindoles and a methylindole.
6400629	-1.1493733 0.6559268 -1.65159 0.060672794 -1.7011583 -1.8884295 0.11066088 0.028227255 -1.2980983 2.3709157 0.4736018 -1.8469765 0.79023314 -0.9429935 0.87973547 -0.40808952 0.72563046 -1.2232711 -3.3049 1.4985045 -0.45418227 -1.5217941 -0.7590553 -2.669359 -0.9985165 -0.22030506 0.56469095 1.62638 -1.1870686 -2.6228263 -1.5985317 0.0044110566 1.0307331 1.7374444 0.89840716 1.620517 -1.0175923 1.1455331 1.4780736 1.9819167 -0.98580825 1.4386942 -0.80257607 0.7866238 -1.3471926 0.19975692 0.77433735 -0.47395372 -1.0052689 1.3599813 1.7207297 -0.03452204 0.7425919 1.2507237 2.3634975 0.72429794 -1.1746502 -0.021849476 0.05095053 -0.7682104 1.0103209 -1.5240092 0.8580256 1.5509917 -2.4632282 1.7857809 0.9897684 -0.024848297 -0.39213556 1.0531827 1.8721504 2.0412636 -2.7469082 -0.099525094 -0.99240094 -1.3631876 -2.732687 -0.26532936 0.6234116 1.0360645 -1.4147663 -1.9375184 -0.9077561 2.003076 0.983276 -1.6281049 -0.2657615 0.028003417 0.8363617 0.15161906 -0.3256626 -0.08878636 0.052076668 2.0737028 -0.14657149 0.028809637 1.1305375 -2.1070292 -0.5032873 -0.6977733 1.473004 -0.38946986 -1.8039758 -1.3679157 0.7828225 -0.31793728 -0.9953356 0.3764975 -0.39849713 1.568808 -0.5405055 0.41519466 -2.1324046 -0.83732104 0.18772194 -1.2266006 0.73778427 1.3587059 0.3793942 1.6620133 -0.290951 -0.322767 -0.06433849 -0.93878186 0.16546379 -0.6711702 2.406445 2.5209875 -0.8935828 1.410214 0.9927658 0.41589192 -2.5315447 1.8894306 1.171968 -0.56160116 -0.4143307 -0.57412636 3.962512 0.8718806 -1.3285098 -0.018945444 -0.21099629 2.0089743 3.7516098 -2.898542 -1.5236865 1.4385171 -1.5099585 0.9284103 0.1874483 -0.95813996 -1.795952 0.52932954 0.9761204 0.21200174 2.569803 1.1139097 1.922922 -0.91628945 -2.9344704 0.4724884 -0.6299787 -0.538235 0.28243572 -1.6738048 3.8190422 1.9876493 -1.7556758 -0.27031618 -0.10081549 1.612895 1.437866 0.55118454 0.1716248 -0.3307862 3.3578517 2.9169993 -1.2863798 -1.7297556 1.2098384 -0.97403455 -2.4789686 -0.077889994 0.82700527 0.66044027 -2.3794527 -0.34569642 0.54152 -0.09845073 2.7482305 1.7034101 1.801476 -0.5429316 -1.3454567 1.2001365 1.8826828 0.38951582 1.0022179 -0.5918317 -1.6084746 -1.046261 0.7468514 1.6747084 -0.40078446 -0.6785084 0.80157167 -0.76584923 1.3266537 0.95234644 -0.11818358 1.2119873 0.94715786 -0.5236425 2.6030948 1.1020632 -1.2695185 -0.16198558 1.3389395 0.08571491 0.06479847 0.8357527 -0.8623183 0.8317091 -2.9831085 1.2127192 -0.19860199 0.81523114 -1.1592546 0.7161528 0.3851515 1.130377 -1.2217356 -0.4132898 -0.21978357 0.37380755 -0.6233393 -0.46802187 -2.0775197 -1.0311139 0.9465976 -0.7889484 -0.11523 0.13986868 -0.24218605 -1.4120637 0.61077857 -0.71015877 -1.1899865 0.7022943 1.6753716 1.1429547 -0.019324414 1.4086406 -0.4697053 0.4394443 0.9984347 -1.6974914 0.0011692997 -0.46088895 -0.4299675 -2.3191612 -1.4399798 -1.3031495 -1.6867473 0.34872228 0.8113028 1.2409847 1.4071816 -0.47477362 -1.7526636 0.027539983 1.0674766 2.9048927 0.8303987 -1.1699654 -0.8720476 0.2740808 -0.06665167 -0.2706321 -2.5551944 0.21251348 0.16678494 -0.76081985 1.3691146 -1.7518299 0.780516 0.5753879 1.1256121 0.8916435 2.3268733 -1.6450418 1.2025658 -1.0263518 0.16122943 -1.7888764 0.7241109 0.49645147 2.4363897 0.55960524	Pyruvic oxime is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of a pyruvate oxime.
78423410	2.2741644 4.7877746 -2.5871055 -0.1007616 -1.5857381 -0.8784958 -4.8143363 0.1736584 -3.7652526 1.9546237 3.1130118 -2.4573598 0.7346233 4.9772906 1.4029107 1.153925 3.4052935 1.7754879 -2.2080343 3.4842021 -4.4730988 1.0883703 -2.6478329 -3.1956735 -1.3796833 1.4131877 -1.3258327 6.01324 -0.074842766 -0.9852351 -0.06765835 0.14229953 2.8846536 2.8857346 2.407936 -0.32138035 1.4192421 -0.029795704 -0.12564793 -0.5347736 -3.460366 0.36464968 3.7791724 -1.3453861 0.46662137 -1.9452274 4.0216603 -3.2780476 -2.39431 0.44789162 3.0669005 -1.4186726 1.4400752 0.6379905 -0.8877226 1.9283539 -1.235509 -0.2521515 -3.724639 0.6137133 0.27790245 0.076277226 -1.662483 2.7162127 0.07696183 1.1887667 -1.6564656 2.0744684 -0.12628084 -0.70239043 -0.860549 3.96938 -0.93385583 -2.5268955 1.5599334 -2.4187343 -1.8026514 5.51282 5.162564 3.7417984 0.52162516 -2.3276868 0.500082 3.2727387 0.31827572 -3.5984032 1.7118543 -3.7551734 7.7848043 -2.7854383 0.99809813 -4.0510616 -2.313283 0.92727405 -1.8398297 3.8031914 -2.3308923 -1.3594575 -3.8397007 -0.61329263 0.49171522 -5.904872 -5.127666 -1.6789796 5.112173 0.34848118 -1.4473169 -3.1761625 -1.359103 3.4005346 -1.3594115 -1.7904224 0.17807683 -0.73395145 4.990009 -4.131799 1.5659158 -0.6588863 2.3298693 4.038139 -0.041933052 0.14082944 -4.176091 -1.27474 6.246093 -5.3283896 5.103534 2.2993221 0.477776 3.0738204 2.8586795 0.60049313 -7.0654984 2.3246489 5.587316 2.350637 1.7158686 -1.9954554 0.61824876 3.5975332 -1.6108055 -0.4345876 1.9061915 4.3995824 2.191266 -1.1592526 -2.3328605 2.8704743 -2.6946561 2.1691432 1.2275531 -1.9997759 -6.5844793 0.07373687 -0.8253479 -2.3089588 3.5204158 -0.20993027 0.058722485 -4.3249593 -0.9641757 -0.22025959 -5.845591 -1.4606626 -0.97684807 -3.1785562 5.133799 2.0891647 -0.660429 -2.7066119 -3.8685284 -2.0616057 2.9860053 -1.5746208 1.3249291 -1.841855 -1.6261625 1.4912829 -2.1833935 2.1569538 3.6460125 0.7517176 -2.8081224 -0.9326065 4.1222844 -1.6996672 -2.6723373 1.0436783 -1.2924709 0.6182508 5.1628966 1.1354153 1.7558079 -2.6846094 -4.312885 -0.18751258 2.7575192 -1.4645165 -0.038123272 0.6811166 4.0148654 -4.4388595 3.3087034 2.674249 1.9422619 2.4258716 0.28260288 -1.3835106 0.9640847 3.8158422 -0.062027678 3.8402803 1.1000658 0.5942519 5.4795322 0.7931628 -0.19230942 -1.7020999 -2.3691638 0.027864397 5.515025 -6.448925 -2.7338598 -3.1517665 -3.276402 -2.2539153 2.8948042 -3.3623185 -0.004209444 -1.0303814 -0.5823023 2.4817019 3.673216 -0.61066127 0.25625098 1.3730087 -1.3140916 1.8668828 1.3931373 -1.2798542 -0.64415133 -6.4420395 -4.2704935 1.4948802 -4.051126 -1.9195626 3.2419488 1.6682663 -2.8649168 0.7153431 1.6875725 4.402292 3.8899493 1.0833077 -2.5320415 2.097491 3.879842 -4.6815686 0.8356284 -3.634344 -4.0943255 0.3513888 -4.2461567 1.3159491 -7.4860272 -2.7243726 -1.6203055 -0.32059494 3.0408232 4.182518 0.51059484 -0.74185824 -0.49544588 5.235305 5.5313478 -5.5883603 0.96632355 1.7337288 -2.8226404 -3.2123778 -6.2461686 -5.7656245 -4.277414 3.496673 2.247846 -4.824322 -1.1223946 -1.2174541 3.5654356 0.19712728 0.100985244 -0.67960155 4.622034 -0.92151153 0.9215266 -3.1311934 1.5492972 -1.4266622 -0.48023525 2.407787	Tetryzoline(1+) is an imidazolium ion resulting from the protonation of the dihydro imidazole ring of tetryzoline. It is a conjugate acid of a tetryzoline.
72551441	-2.2850747 5.6003823 -2.4852824 -3.0185509 -0.091857046 -14.095331 -3.4329948 1.338749 4.122535 3.2283483 6.0184226 -9.077657 -2.4264886 13.506011 8.462746 2.4126513 7.60209 -2.3599272 -19.492094 8.364654 -4.479302 -12.432716 -3.5709665 -6.2402086 -2.057361 1.1177921 0.92954993 11.199748 -0.1782013 -2.560793 2.4557426 -2.8686495 5.717746 8.102279 7.2299666 1.5746702 -0.5129072 4.9770317 -1.1541508 -3.944873 -8.033823 3.5460947 0.39846474 -5.4688244 1.7312372 -4.074703 7.7923408 -2.0691905 0.47324955 15.715745 7.981678 -2.4102643 6.5822325 2.8049366 4.0481386 3.8640218 -9.833149 1.3626367 -3.7735972 -1.45775 -1.5008446 -5.186196 -2.5771093 4.8728566 -2.3545787 -4.197325 4.3881764 4.917304 -1.8916413 0.32753968 3.3481255 0.49436575 -2.7947376 2.9228919 -0.28148896 -7.9101415 -13.311324 14.838211 9.172572 6.719011 -1.5339016 -6.815462 -1.1013194 -0.0068519767 2.0436904 -3.2348058 2.5627224 -3.5674524 12.826779 -5.817775 -0.6285958 -6.2310762 -1.6217909 0.6787652 -1.0095391 0.8809359 4.580972 1.8110608 -5.068763 -2.5578022 4.840449 -9.138106 -13.34073 -1.8397173 11.685227 3.4920604 -2.5391355 -3.819114 2.232193 -0.36764562 -7.226915 -0.081619695 0.681326 -1.003364 14.356888 -8.297437 -0.24987543 -0.6105208 6.45814 8.946372 7.1400843 1.4327588 -9.444782 -4.8585796 10.097526 -14.148833 9.148556 8.588525 -10.07778 4.990666 0.9096883 2.1739702 -12.589271 3.0242963 17.943409 8.459078 1.9801551 -4.4794846 8.322608 12.502133 -5.09002 -1.7487628 -0.5293775 5.3953304 15.4765835 -8.426722 -4.3418136 5.6271887 -11.725853 1.6245737 10.792696 -0.98262453 -16.824577 3.942595 -3.379609 4.740935 14.286716 3.4758127 3.6229877 -9.566892 -9.642846 0.5243782 -3.4625678 -3.2436476 8.125372 -3.6488023 21.1415 7.002866 -7.080632 -8.045767 1.2568356 6.0319 9.647834 -3.4979951 0.19988127 -1.1803629 6.582969 4.7932987 -4.6012 5.949893 -1.236733 -1.2630751 -14.365825 -4.0864334 3.5424795 -3.704332 -1.7677987 -1.7766012 0.68685687 1.1458234 5.112791 1.0985153 2.0955002 3.90655 -7.098478 2.870225 5.847387 -2.4463336 -0.8991133 -0.41756234 3.1108787 -8.826561 4.6220946 8.816274 2.1263535 -1.4186265 -2.105437 -2.6384256 4.58236 5.1630125 0.6864865 4.2942133 -3.230386 -4.3663106 0.8392779 4.5082655 0.01671236 3.5745053 -0.33694953 -6.2066827 2.87428 -10.165261 -5.351243 2.7921603 -6.913213 -6.9571967 1.5666847 -1.6716669 2.5406678 -4.2384734 6.909412 8.548896 5.280453 0.12149058 -5.325524 0.43533972 0.31207532 1.8336298 -4.1751227 -6.863588 -1.7199514 -7.257566 -6.770529 0.75244796 5.77682 -1.1580378 1.896887 -2.134251 -2.5420089 -1.3559833 3.695798 9.111497 -1.5334382 5.523083 -1.5936273 2.901896 3.0281236 -12.076178 -1.8904568 -1.7534198 -3.7049975 -7.4299245 -3.9136963 2.3697493 -7.888888 -1.1712383 2.592586 2.289787 4.075137 5.243762 3.9623058 -3.8049376 -0.6761723 10.178318 13.964495 2.2461917 4.7303762 2.88354 4.30114 2.0372694 -9.892186 -8.272086 -3.95235 7.199134 9.580021 -10.540985 -1.2641525 -3.0832014 12.206714 3.4944453 -0.14555544 -2.810683 14.045239 -1.2566819 3.0184965 -11.611127 4.2256427 -6.662895 4.965561 5.630427	(+)-taxifolin 3-O-alpha-D-arabinopyranoside is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-taxifolin.
86583429	7.230935 21.484179 4.6768565 -10.331456 7.882375 -27.164715 -3.5561352 17.874357 2.673432 14.128818 16.956007 -19.67823 -0.5973702 6.813675 4.370104 -9.67656 5.6628013 1.4828277 -36.610367 13.961366 -23.171076 -19.166847 -18.664915 -23.097483 -17.40828 10.734712 4.272701 21.701866 -10.231067 -16.2429 1.1561204 -2.1975565 2.6036763 19.126629 22.712318 10.599423 0.22890313 25.271366 -1.6042914 7.082713 -13.291817 -4.1825376 -5.393408 -8.75767 -24.018908 -0.74503875 5.5489564 2.4745026 -1.8220341 14.116068 23.341305 1.1346693 13.929906 13.755063 20.19436 -9.189714 3.9968808 -1.5999237 -7.273665 -14.448903 2.3337777 -18.420897 12.535572 24.035858 -1.5011952 -0.14111601 5.0747743 1.4997411 6.2726073 3.4102123 -0.69417024 6.089279 -23.334425 12.261147 -1.7518939 2.803904 -17.887726 12.386382 5.680475 7.2477245 -12.101524 -9.015073 -0.75967073 13.51051 3.029233 -3.7439728 14.506674 7.620314 23.124182 -13.315697 -2.7042563 1.8140526 9.410821 2.9195845 -5.41467 -0.25099117 14.487095 -2.1532466 8.603009 7.5909195 12.534081 11.741211 -14.020196 -1.559504 -5.2891736 0.40238306 1.7619603 1.4601438 7.917378 26.848696 -20.074661 -1.3677425 -15.684146 -3.2852664 14.412784 -4.3375316 -3.0998871 4.6302614 16.652884 18.68924 22.620754 1.9843011 -29.423603 -0.55205727 12.428825 -28.111044 32.20189 20.215712 -2.918637 22.196644 19.879602 -2.8236587 -20.171146 21.632887 29.624914 -1.2811923 10.378859 2.7246814 33.829002 14.889103 -6.0505233 -4.5355525 4.2880244 18.60675 32.40347 -30.285168 -10.029798 30.999388 -27.332561 4.945487 17.19803 -0.28094792 -26.93349 6.3623676 -10.358556 6.947302 22.709528 25.823486 30.511477 -11.811843 -18.121696 1.9404196 -25.36394 -14.136929 11.27347 -10.179975 33.3177 16.722797 -17.950968 1.138183 8.176643 16.750586 10.835281 -5.259043 -0.75440985 -7.6766496 31.337585 13.000684 -10.178999 -12.51079 2.3734117 -1.5584979 -8.795598 -0.43983868 19.549225 4.731269 -2.7058084 -3.8189566 6.0641847 4.1543765 16.398863 18.417076 1.2619599 -5.8411593 -5.0344796 7.792887 3.1041565 0.31882757 0.31709355 -1.0722347 -11.576573 -10.573424 14.2473135 18.102715 2.9575589 -1.5550231 3.6183984 -3.0084035 11.914523 13.912963 2.2379053 3.086787 2.6503363 -1.1099898 0.8605771 12.207649 -10.0355015 8.02764 16.911335 -3.4944775 -6.1817427 -6.2540684 -10.679386 10.602287 -26.81209 -9.101551 -9.168936 2.2370043 -2.6254883 3.148372 -0.2602911 13.7025385 -10.703077 -7.371387 0.30461887 2.4824677 23.104929 -3.339877 -5.243914 -4.141236 4.6642485 -1.1487529 1.1665845 -6.1268272 13.311065 -0.1832274 2.6280603 -10.962182 -6.4786696 2.0296588 16.945164 6.9496903 4.3295093 2.096816 -2.2444396 6.6459856 6.5719576 -24.318724 -8.741858 -3.5819898 -2.6489213 -11.408071 -5.1111927 -4.4882727 9.831111 -3.4687479 9.019269 -1.1595582 12.855686 -7.972044 -2.496439 2.1418371 12.78759 -1.2703546 22.38659 10.559151 -5.288905 -15.117173 4.116265 -0.96028084 -1.4417138 -7.4791255 -9.436797 -0.10092808 17.11317 -7.901195 0.51058084 -6.4350967 12.2950325 -2.2723126 18.959877 -2.5760207 18.04037 -6.830499 2.9386723 -22.462488 0.5189788 7.413924 8.733723 9.984286	2-methylhexadecanoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexadecanoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-methylhexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoyl-CoA(4-).
21145194	5.6948767 11.082569 1.2061944 -1.4445126 1.8596929 -12.035233 -2.5700047 8.218429 6.6351147 5.831054 7.0032125 -7.1003532 -3.2843878 9.022667 1.5711676 -4.022322 3.4445536 0.16216022 -16.386189 7.125714 -7.4176493 -9.492362 -10.167782 -3.9045951 -8.481069 1.5361449 -1.5807586 7.663619 -2.7847784 -6.53923 -0.7573723 -0.22584498 2.261652 5.3185444 10.729685 2.1467285 1.3282201 6.79005 -1.6645973 -2.7903337 -6.8998404 2.9235766 0.22358477 -3.6578832 -6.499581 2.1187186 4.4459677 0.1043168 -0.9732139 1.7407482 10.074831 -4.2532206 6.440624 4.025921 7.062016 -3.3202744 -2.2304509 -3.1238155 -7.641235 -4.7559385 3.3391771 -3.5125797 2.8458097 5.5250134 -1.5400522 -0.2730446 1.8696961 1.9667308 2.7410855 -1.2695931 1.1859542 3.2546036 -8.918842 2.4370198 -0.38889378 -0.12765026 -9.660552 7.109989 3.5940902 2.5945659 -2.5230668 -7.385566 -0.031857133 0.535393 -1.8709624 -0.8366422 9.80277 3.9428644 7.9684997 -4.3623652 -2.1303527 -0.5719057 1.8910328 -1.547197 -5.6700788 1.5553081 8.1882715 -1.1128935 1.9707164 -1.1984336 4.496516 1.5199134 -9.519716 -1.7034928 1.0918998 -1.0037704 2.7071218 -3.031334 3.6568654 7.8572164 -7.6577663 -2.068145 -0.80409825 -1.4996784 12.502428 -1.5210274 -0.79163384 -2.1645908 8.481028 4.561615 9.981673 -1.5295789 -15.773812 0.0978159 6.306873 -10.799434 12.977765 7.9419103 -1.4916779 9.107076 4.410041 2.5522518 -10.9084015 8.461902 15.170371 2.4876504 9.652674 0.36220056 10.362627 8.890747 0.53192914 -1.6792979 -0.3726298 5.817008 13.56359 -6.071469 -2.4025595 14.64095 -9.73183 2.2124364 9.218113 2.2437346 -14.605941 -3.2366927 -1.4900572 4.7001224 11.468173 10.126702 8.520316 -4.2124276 -6.5207233 -0.19895819 -12.811261 -3.6476283 2.7609746 -7.7354956 15.566941 4.1110353 -8.66925 -1.4953376 5.638113 4.1809006 8.116096 -4.806798 -0.71667403 -2.777938 10.496352 5.007807 6.7966895 2.085641 -2.9192183 1.2946287 -3.4665034 -3.213213 3.94658 -2.4225407 1.5403045 -2.475439 2.043477 -1.7998205 6.7007675 5.528492 0.6451354 0.76911247 -5.5558667 4.1132617 0.8327107 -3.5117204 -4.2457523 0.38626486 -3.9171824 -5.98172 5.7680626 8.552722 5.350198 3.0207217 0.6257998 -3.1841316 7.048562 7.510504 1.3877827 1.9619327 -2.734057 3.6147711 -3.2657816 3.5844247 1.3921375 4.7013097 4.9976954 -2.855652 -2.950597 -8.922173 -3.931003 4.124495 -6.260834 -8.252196 -2.3383508 -3.7732544 1.3070823 -3.635268 0.21866548 5.695157 1.0768343 0.5639771 -1.9124807 -0.42533582 9.00802 -2.8117523 -1.1071925 -3.3268092 2.2431257 -5.033412 -3.436096 -2.448164 6.8549623 -0.6836917 1.336454 -0.64918905 1.0100095 -0.8754854 3.854573 3.5740921 2.2292454 0.39649677 1.3493289 5.4847755 0.21001339 -11.358673 -3.2027879 -2.2529182 -1.9090942 -2.301549 -0.8168179 1.0715843 2.284067 -3.8700593 0.6865186 1.0888977 1.5223345 -0.33808142 0.97994894 5.3629966 5.984204 -3.5209095 12.614695 4.78148 4.1488047 -9.045175 -0.086722635 2.9407723 4.3175516 -7.1431127 -5.126024 -0.05276477 4.529829 -9.131667 -0.40544742 -4.49371 2.8497272 -1.4896876 3.252818 -2.1513665 9.857842 -3.6948407 2.2547553 -7.302023 -3.6505888 3.3845806 1.8626804 5.2250795	2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate(3-) is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the three diphosphate OH groups of 2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate ; major species at pH 7.3. It derives from a dCDP(3-).
74190	1.5866663 3.81805 -0.012948506 0.08552391 0.58933395 -2.717938 0.40086067 1.6646227 0.3028655 1.8309225 2.9996295 -2.001189 0.15338334 2.0172932 0.027394876 -0.7524934 1.2601914 0.069409415 -4.1394186 2.9669394 -1.9045818 -2.1531103 -2.51274 -0.6513811 -2.8662481 -0.08103725 -0.6364146 1.5528617 -1.0825896 -1.371555 -0.37653872 0.5251795 0.05616346 1.7878207 3.0327258 1.1996946 0.6198089 2.2381744 -0.00036212802 -0.7718748 -1.5129058 1.2137159 -1.1470413 -1.8614521 -2.7094855 0.37767953 1.4812704 -0.6696009 -0.05979006 0.24487281 2.6984432 -0.28520197 0.90164304 1.6630887 2.2608595 -1.1499429 -0.3364537 -0.8534929 -2.159834 -1.9255232 0.5286769 -2.2174544 2.0015676 4.1958857 0.16280907 0.8615997 -0.09494233 -0.5493066 1.6060431 0.7981235 -0.40836233 0.9821795 -2.936979 1.4084007 0.68389493 0.76753163 -2.056732 1.9194784 -0.15143739 0.4613823 -0.16898125 -0.75132257 -0.5544696 0.31870332 -1.1589369 -0.075862415 2.5764303 0.41291258 2.8677201 -1.083382 -0.856262 0.40236822 1.1940764 -0.28775272 -0.7497707 0.7948358 3.1904073 -0.55421966 2.268463 0.15615645 2.0009909 1.4639711 -2.1730392 -0.6087514 -1.4881724 -0.5694746 1.0620898 -0.37731576 0.9793552 2.7218666 -1.995597 -1.1347321 -1.2096022 -0.04454366 1.5735368 -0.07300532 -0.5436478 -0.29098654 1.1993883 0.6983495 2.2220616 0.48771754 -4.464945 0.40647143 1.1040496 -1.9160048 2.8934536 2.266405 0.14729425 2.5761251 1.9344925 0.87998 -2.8683383 2.8460932 3.7546074 -0.045626387 3.0492098 0.5863082 3.5389109 1.919655 -0.10887766 0.47870222 -1.1067492 1.023585 3.524445 -3.1363242 -0.93151194 3.7394943 -2.5153186 1.9209222 2.056725 0.50728136 -3.839713 0.1412311 -0.7218057 1.6356832 2.7512076 3.3671184 3.4900422 -1.4796368 -2.106358 0.3308683 -3.698902 -0.40201306 0.98098457 -1.4587743 4.286961 1.0423661 -2.6913133 -0.12927425 2.1083443 2.9743786 1.7367699 -0.2831264 -1.0178874 -0.92768157 4.2214584 1.5334166 1.0141891 -0.39001054 -0.59071493 0.11169642 -1.2485662 -0.08073734 2.1211789 0.32294858 0.9941752 -0.8259923 0.11807387 -0.5014977 0.9163954 2.6449895 1.2021728 -1.172045 -0.04199788 1.4767731 1.5902038 -0.491984 -1.8849677 -0.23797755 -2.27472 -1.1162298 2.3569474 1.8106406 0.9620972 1.0727241 -0.1607842 0.51851183 1.3431494 2.8748872 0.23092034 -0.081219934 -0.27254698 -0.53182614 0.117584795 0.82833594 -1.0238905 1.5124724 3.2152457 0.046888612 -2.239308 -0.7243967 -0.5932723 1.7018057 -1.9047225 -1.4190578 -1.4584217 0.58672625 -0.4084627 -0.6355113 0.5844757 1.4862471 -0.8057024 0.07291384 -0.9488778 -0.13487893 2.1747727 -1.1392989 -0.77637553 -0.9257185 0.17548577 0.5792176 0.68289393 -0.44862923 1.85284 -0.63481265 -0.5669684 -1.0357687 0.6795501 -0.15251717 0.83683133 0.17959563 0.20648621 -0.5090495 0.31802368 0.5722518 -0.4543009 -2.4268575 -0.72791296 0.17526995 -0.44927436 -0.16921335 -1.0445143 -0.6212714 1.7838016 -0.9026977 1.4160802 -1.1210082 0.6465756 -1.014904 0.26448125 0.6361195 1.865461 -2.671459 2.3778324 2.1538672 -0.73471355 -3.2270815 0.7428769 0.029060975 1.3330475 -1.6976788 -2.144819 0.38898662 1.1569955 -1.854357 1.519204 -1.2344825 0.68457437 -0.40860143 1.1947299 -1.4409997 1.1099663 -1.2003586 0.5197166 -1.2107226 -1.8311043 1.5167735 1.0512636 2.128193	Ethyl dihydrogen phosphate is a monoalkyl phosphate epitope having ethyl as the alkyl group. It has a role as an epitope and a phosphoantigen. It is a conjugate acid of an ethyl hydrogen phosphate(1-).
86289507	-4.4675426 9.027551 -3.6558127 -3.8064537 -6.4793015 -16.566113 -7.5165677 -2.4100218 9.417572 3.6222916 10.202454 -11.795733 -3.085473 23.204512 9.4223 -1.6297622 14.744001 -3.436998 -29.738539 11.936652 -3.2279913 -16.780418 -3.0243742 -4.6564484 -6.638405 -3.1141834 -2.1554947 17.013922 -2.9852185 -8.644114 1.7674551 -4.163755 4.6897254 12.761557 11.415908 6.768152 -5.5035663 10.484821 0.46070814 -1.3018551 -4.106482 7.185008 -1.3226452 -13.75007 3.2489119 -8.225037 5.1144886 -4.0733433 2.8135266 14.185223 10.622987 -6.7112722 7.9490952 6.2930326 5.405368 6.6413484 -9.777162 -0.87034464 -7.1114945 -3.881997 1.1565975 -5.754609 -6.9224963 10.703169 -5.541261 -4.276078 6.090133 10.955119 -0.04324183 2.897235 0.115576535 1.0140735 -9.502183 3.3212757 0.35241795 -6.9433103 -16.871193 19.68654 10.803762 17.86761 -5.8084273 -9.224965 -1.8915563 6.6861587 3.5464916 -5.288503 0.1618459 -5.097576 17.69719 -8.170672 -5.2178245 -1.3023325 -0.026656508 1.9126672 -1.1185127 4.640324 6.880431 4.706591 -2.6724684 -3.0489357 2.8360243 -13.968773 -16.484396 -3.0633807 11.457898 4.3651237 1.7441187 -13.596994 -0.8630735 4.5682106 -8.791773 0.8897853 -3.8238945 -2.9882686 16.921473 -5.3041253 0.7762951 -0.0687071 7.043772 8.310045 7.9738708 0.7580026 -10.313671 -3.5683966 12.072196 -19.701164 16.630787 5.129032 -10.715903 8.506661 4.3442454 2.4567156 -17.063366 9.301124 22.672575 9.5203705 2.7798471 -0.7137858 13.091678 20.343029 -8.70471 -4.173596 -9.377705 2.6042864 16.695536 -10.80456 -9.237449 7.5898175 -11.711873 -0.22237499 10.450111 -0.24862446 -24.196594 6.9176 -4.0583553 5.7805567 15.290795 6.1922693 9.039595 -11.759443 -12.738011 3.543635 -6.238563 -3.2698643 10.973417 -6.6840525 25.467274 11.509578 -14.971454 -5.8875537 5.8945665 11.181615 9.019901 -2.7353363 -1.0956641 -3.0519252 10.17956 9.8575325 -4.03631 2.5750523 -2.0224328 -0.5854753 -15.27697 -5.271826 4.126843 -7.002471 -12.953475 7.5066214 2.2931182 1.6858486 7.1451387 2.7600164 4.10254 0.49973884 -2.0891643 -0.36764193 9.417284 -6.2777023 1.1884472 0.88366866 0.5791383 -7.959778 4.2485414 12.993051 2.5848784 3.3684702 1.6559306 -1.4345484 8.353681 8.814645 -1.0391271 5.442449 -3.3778167 -5.8073545 2.373452 2.7448456 -1.3478482 7.5702505 2.3536189 -2.0054293 2.6134152 -9.887971 -4.033371 4.613711 -8.782818 -8.341063 5.274756 -1.8562359 6.137955 -5.7070036 7.3775306 12.460525 3.4945683 -5.8248096 -3.3769767 1.8728336 2.1878128 -1.9462429 -6.238061 -8.005535 -2.9830637 -4.472528 -7.6086364 -0.12680978 1.8056056 -4.893714 4.800808 -1.315906 -3.6116216 -5.2445354 3.849429 4.4264355 0.31627452 1.7867571 -1.1933281 3.8220608 2.4860754 -8.896439 3.478586 -2.872302 -7.4366717 -9.78374 -6.913648 5.339934 -4.8827157 -1.101445 1.8248858 3.259379 1.8682021 0.930282 6.534222 -6.2605867 1.2454339 14.4462595 15.120691 0.1507047 4.1204095 5.999754 4.830628 -1.572128 -16.882992 -8.789971 -8.920131 11.472257 10.025446 -10.393097 -0.09084952 0.18950346 12.817555 0.19698787 2.350871 -2.1220121 21.03745 -4.3173523 0.9942579 -14.125366 2.279133 -3.529561 4.73654 12.349409	8-demethyl-8-(2,3-O-dimethyl-alpha-L-rhamnosyl)tetracenomycin C is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
16004	-0.27558067 4.510698 -1.736304 -0.98219347 -0.120554864 -1.1244025 -4.4167495 -0.08930719 -2.524304 0.56475586 5.2933054 -1.708513 0.7969342 2.5930767 0.41485447 0.5325116 1.8103638 0.66573745 -7.4550357 3.0522935 -4.9070325 -1.3020056 1.0287868 -2.52811 -2.8910263 0.07241675 -2.1561534 4.3391037 1.5242608 -1.8397688 -2.537536 -0.5712292 4.9346294 4.8438926 0.6931053 3.8886807 3.937187 0.2968334 1.8262755 -0.19139631 -2.7968524 -2.509972 0.880913 -3.6010199 -2.1294434 -1.2205856 5.2317657 -5.4318695 -2.1361988 -0.77449083 3.5742424 1.5894939 4.5110664 1.3642656 2.4605455 4.6893444 -3.2715068 -2.1921144 -4.372579 -0.6263235 1.3257604 0.19589591 2.0949328 3.4078286 -0.49012324 1.0864332 0.8387972 1.465103 -0.70896834 2.1960757 0.34597015 4.3278494 -1.7072951 -0.5588211 -1.2436466 1.1143458 1.0083517 2.0959113 4.6640124 2.443288 1.900835 -1.9055157 2.3400912 -1.0403192 -1.5775601 -1.8688674 1.3548249 1.6871814 4.350291 0.3294305 -0.4188064 -4.6015344 0.8186136 1.5810326 -1.5530033 3.0976405 -1.0659788 1.0240655 -2.6501737 1.0188793 3.286628 -0.299819 -2.7034042 -1.6400267 0.5424193 -0.019323835 0.109198384 2.0292063 0.9142393 4.0455523 -1.7985382 -4.2897377 -2.3019407 -3.5469522 0.2515298 -0.2833665 1.3180462 1.012997 -0.9588206 0.93941665 1.2045244 -4.5183825 -4.353235 -1.4998506 2.0977015 -1.623117 3.353271 1.4118661 0.52508855 2.062568 2.0214558 -2.6544664 -6.391861 3.741154 4.2220078 2.4391718 0.7666075 -1.9193519 1.892495 -0.3370651 0.6554109 0.10335466 0.93720365 1.7774051 3.5445943 -5.1539946 -2.6997461 3.938564 -3.9692326 -0.51906025 2.9882827 -2.736878 -4.201585 0.7860389 0.25704676 0.42674395 3.5827067 -0.46495444 -3.2843158 -2.0442162 2.2992802 -1.1715875 -5.1969767 -0.56256425 -0.030188426 -3.0436707 8.329996 2.8762376 -2.0549097 -1.3833193 -1.3103663 -1.3144048 4.1859016 -2.8387613 3.7989628 -4.392252 3.0826917 -4.017193 -1.3863301 1.2620744 2.967585 0.5968596 -0.8170784 -2.0774634 2.7755394 1.4776987 -4.9663005 2.8698606 -0.35954183 -2.474433 5.856775 0.64098614 -0.4876836 -2.4414463 -1.8166201 -0.43280363 1.8636947 -4.0575504 -1.1224985 -0.76087517 1.7081921 -4.9022365 2.7400851 0.93016154 1.3303577 1.1618859 -1.6863028 -1.8299938 3.4021235 -0.03009899 -2.5974522 5.7341604 3.8746955 2.6055427 4.0839276 1.3875753 -1.9159253 2.1092248 -1.3383827 1.6296896 3.9949367 -8.051278 -2.4911752 -1.4483346 -2.756905 -0.95430684 2.9454947 -7.171139 3.6666303 -2.1980197 2.927515 5.1252947 3.1152775 -0.29513338 -0.1635981 1.1910696 0.12259664 0.7940293 -0.32372338 2.7183223 0.6060778 -4.358712 -0.90569097 2.3216352 -2.5663815 -0.93079 3.2686195 0.69430345 -4.5630417 -0.5931228 0.18076132 3.8773696 4.8411593 -0.41926423 -3.5422223 -1.3026001 2.1220806 -0.21782206 1.4114491 -2.5148757 -0.64362943 1.4179435 -1.877019 1.8391023 -2.5621426 -2.566565 -0.76822096 0.44624847 1.3953631 2.1655982 0.71525645 -1.2484337 2.0104046 3.1253276 7.551777 -5.2416196 1.6869553 3.3124769 -2.469065 -0.4478599 -4.6186566 -4.3615894 -4.214887 3.3123899 0.5168846 0.9029898 1.0346026 -2.0359013 -0.05289086 -1.5484735 1.1168816 2.280373 0.7503128 -4.186791 3.5856164 0.9054856 0.839615 6.586627 0.33011752 -0.81828177	Nitrapyrin is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.
86289158	-4.173338 8.218226 3.730247 -0.57682157 0.07732867 -22.456118 0.9176508 -2.7612004 13.5321665 5.0357623 0.22675055 -5.0126567 -11.576368 9.484054 6.8495545 -2.1545985 7.212708 -10.13516 -29.201633 14.358271 -7.264556 -18.1095 -12.469113 -4.8719163 -11.528168 2.4126925 1.395077 8.619785 2.6793401 -7.4977517 2.9885767 -2.795861 3.7666922 12.082231 20.59553 0.39499956 -6.263411 12.248966 2.1756926 -0.5805549 -12.645931 5.4571376 -1.9267871 0.07497786 -2.5970817 -2.3890815 -0.9693703 6.1342106 -0.7260398 24.568655 8.6921625 -4.827034 12.770481 1.1274841 18.631147 1.98441 -5.5759826 11.404741 -5.645692 -2.5575647 4.9906282 -8.518609 0.8562919 8.171076 -6.9612722 -0.732751 5.5700164 5.8420014 -0.085067675 -8.661298 -0.22662549 6.2565317 -13.084896 5.083148 0.24516466 -8.114511 -20.054808 13.522634 -0.42671543 4.7326107 -11.988074 -7.7445803 -5.960842 4.05395 6.7766986 -4.2688394 9.820185 1.9992218 10.480579 -3.8804858 -2.1384194 0.62499774 0.029785722 4.479473 -2.9893727 -4.1713867 9.05977 4.276524 1.2776455 -5.202698 12.478301 -2.3790398 -16.024029 -0.6723439 10.905451 5.8888216 -1.5893657 -0.65482086 0.63325113 7.388412 -9.155921 6.218479 3.764774 -2.8702362 17.20948 -11.077904 -4.0726027 6.575508 11.45908 8.106891 10.755717 3.4466186 -12.6697645 -4.1427827 8.42037 -23.896444 20.490501 8.231447 -15.16494 10.0077 0.33314323 4.161163 -16.183039 21.285728 24.70149 5.8079467 6.4399652 -3.2622094 18.291132 16.34676 -9.510422 -0.54505587 3.021391 3.9773295 24.74782 -9.712694 -9.532796 19.730194 -15.526932 2.224745 9.134443 4.7673883 -11.311079 5.27388 0.05984454 6.286762 21.358784 11.17193 22.08368 -5.6083627 -21.562721 1.5303875 -10.135801 -0.60687214 6.499389 -3.4965892 33.29638 10.4469185 -14.750996 -0.21165311 9.70919 14.002906 9.1840105 -2.0339837 -3.6727731 -0.9065592 15.0710535 14.650859 -3.654914 -2.816644 -12.308537 3.4746633 -11.593411 -0.3655532 1.7509669 -4.7611265 0.94629955 -7.8642616 4.521087 -0.7016704 7.9717264 6.3324695 3.161262 7.361275 1.7937043 7.3172193 3.1915894 -0.6336073 3.0150895 3.053011 1.3105302 -1.9801457 7.0265336 16.814775 6.432347 -0.799519 -2.735596 1.3972003 -0.21038067 9.233461 0.9897884 -2.9151006 -8.39269 -5.94923 -5.7103624 9.574679 -2.3584309 1.0329386 4.64907 -6.1110563 -1.7334689 -2.4629598 -0.3891226 10.932697 -4.8268127 -11.2724285 -11.167029 2.4665105 5.8797584 5.771626 0.7348255 3.7280731 3.7202935 1.1134831 -2.1383781 2.3320956 12.15008 -1.1893916 -17.26281 -7.2549896 -4.057957 -1.1732756 -0.82370764 -2.3296142 8.3608885 2.4358373 2.939115 -7.862921 -3.599117 -4.3047743 3.8463428 3.8323948 -6.873578 6.8525496 7.2314353 9.699598 0.48102784 -16.02471 -6.5377603 4.9043827 -9.131571 -5.786021 2.0071452 -1.7364007 2.0817168 -5.310381 7.547441 6.401579 11.736144 -2.3739285 1.388358 -1.4651016 1.7347101 1.5957578 18.252123 13.728219 -1.7894753 -6.553632 7.947245 7.5474305 -1.788645 -3.6072192 2.1928895 2.5009532 10.76144 -9.949515 -7.2164207 -4.600344 13.948996 3.3883636 5.836541 -6.6925955 20.232832 -3.7153704 5.0724688 -17.06984 -3.0864694 -3.5072525 8.937993 4.971945	Alpha-L-Fucp-(1->3)-[beta-D-Galp4Cl-(1->4)]-beta-D-GlcpNAc-OMe is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by chlorine and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
86289513	1.0686784 9.96039 -3.8862574 -6.0009427 -5.8998647 -16.30493 -3.4819152 0.28053188 6.1999774 6.2639666 9.243767 -9.84112 -6.6909328 18.852003 6.833638 -0.09633173 14.253889 -1.8518403 -29.232521 12.3515625 -5.3724203 -17.187649 -7.3321133 -4.7680683 -5.869565 0.40476927 -2.5843058 16.869469 0.503839 -10.462234 3.2675674 -3.4899561 0.34977973 13.679662 17.49877 1.1203367 -7.6057596 14.20796 -3.0283813 -5.9247584 -10.892157 4.3616724 1.4362086 -10.93529 0.83451676 -4.324281 5.2383413 -1.6604813 1.9479707 18.391935 11.976717 -10.181494 11.512592 4.5908823 8.436273 5.6950293 -11.331035 2.4258332 -10.565925 -1.9387408 0.28510636 -3.6128576 -5.8528147 16.314695 -5.874426 -3.2555697 5.647504 9.676787 -1.5999429 1.5565733 -0.36547723 1.664406 -12.994788 2.9819176 -0.44067526 -9.572746 -19.843344 19.15034 12.788337 15.883025 -10.135694 -7.1187077 -2.3144865 8.084047 2.819842 -7.1164536 6.045666 -7.2520266 17.23598 -7.824458 -1.4044702 0.1455691 -3.7637193 0.41129792 -5.4255934 5.5261884 5.663386 2.3779848 1.8778626 -4.92447 9.204512 -14.523822 -18.455887 -2.0069413 14.488948 6.198649 -2.901789 -10.048258 -4.442578 7.8022475 -11.432192 -0.32567376 0.8160621 -2.8058257 20.563894 -8.885201 1.3468778 1.0446906 10.342895 9.817755 10.519158 3.1741269 -13.577245 -2.026132 15.094306 -24.318035 19.683336 6.6887507 -11.105894 9.111053 5.981379 -0.30966625 -23.652308 14.072743 25.924587 10.94157 7.4328084 -2.6835556 13.117022 20.733967 -10.232948 -2.584238 -6.7114916 2.4197862 18.061996 -6.535748 -9.905452 14.039299 -16.552135 3.7026622 11.112479 1.289398 -25.261839 4.6891003 -3.2987328 2.370414 19.881395 8.071038 7.7743983 -12.345024 -15.884136 1.8054458 -10.71722 -0.74978316 5.8595934 -6.4754887 29.312836 14.338985 -16.189634 -6.4611073 5.9266977 12.541264 8.343481 -2.2754161 -4.002561 -3.4521348 11.279838 10.099996 -3.2900574 4.2060947 -5.738034 1.157797 -13.837692 -3.8473325 0.42311215 -8.995862 -9.352723 4.1804423 4.0321817 -0.08116328 4.17671 7.720118 1.4309821 4.7374754 -4.6177497 -0.5191634 7.4780884 -3.997503 0.78497446 6.673937 3.6899266 -8.994725 6.392349 14.486719 7.4793897 1.5430008 -1.061137 -0.91000986 4.3083124 7.9448113 -0.09171486 6.370732 -4.1047316 -6.303502 1.0257263 6.5053325 2.9275856 5.2974634 -0.0014938787 -2.7719553 1.0907198 -10.713256 -1.2511075 6.602305 -10.762351 -10.314166 -2.2745621 -3.9901602 6.4505663 -3.0689368 9.723445 8.657535 6.7404127 -1.5465736 -4.1683564 2.633209 4.0748515 -3.284217 -8.488765 -9.660072 -3.0644653 -8.54412 -8.07409 0.5124291 1.8122758 -5.429397 5.415009 -1.9234321 -3.2290215 -7.128208 6.504481 6.4514127 -0.5541835 5.8251896 4.669443 5.2929897 5.8664794 -15.89931 1.5093752 -2.0540454 -5.9931407 -7.6977944 -8.786299 -2.2624083 -3.926758 -1.2054658 4.9743934 2.8312235 9.746475 2.466035 5.359699 -7.5783925 2.8869505 12.624336 19.360851 2.145747 4.057055 0.42782632 3.7559292 -2.2183695 -15.399805 -13.920774 -6.597195 10.629917 8.786085 -14.144078 -2.6749558 -5.647245 17.168606 4.1259212 0.28000185 -6.1618037 23.771595 -4.703829 2.7274594 -19.003746 4.3933907 -2.5443568 7.695005 12.872474	Aclacinomycin S zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.
86289280	4.886583 7.100688 2.7814915 -6.5921555 2.9981785 -5.513057 -2.6588058 7.0612936 -3.8626006 3.931307 7.919146 -7.7967587 -0.72641134 -2.1777809 -1.7705089 -4.7587385 -2.6915588 5.028273 -10.24412 0.22294596 -8.24767 -5.0673165 -2.0199723 -12.286003 -5.1323395 7.244255 -0.21362284 8.11589 -6.7135944 -5.4111853 0.22426893 -4.2855744 -1.9752076 6.0294805 7.7740016 6.1298575 -3.7910917 14.87961 -3.7972417 4.8801475 -4.779341 -7.885468 -1.9489471 -3.863103 -9.593256 1.2223004 -0.21952146 1.8271654 -1.1075616 5.1842256 9.572177 2.6164303 6.5633464 4.885834 6.225066 -7.667409 1.9284573 -1.8240844 -2.013151 -4.5703144 -0.56096274 -11.302697 2.7368593 12.618733 7.437317 0.45782244 0.6790346 -3.4506936 4.360468 -1.3513074 -0.41638052 -0.641099 -5.366102 5.9575176 -2.5484576 1.6942928 -2.9185274 6.1975365 1.7415575 1.7292119 -6.3164444 -3.2497647 0.46317846 4.049653 0.8226841 -1.1222718 6.639024 5.392945 14.070245 -4.7683487 1.1380178 5.44193 5.116067 -3.0814552 -1.2685928 0.5338923 4.288028 -1.3557646 7.09338 7.8182645 7.3800206 5.7007637 -5.3168097 -1.8684016 -9.365838 3.1883 2.106869 0.6202247 4.263464 10.352801 -6.653356 3.430906 -8.154561 -0.6083509 4.8055096 0.43724754 -2.930496 1.2728404 6.7320232 8.326073 13.249995 3.1881528 -11.921713 -0.5745905 4.4623313 -15.3082905 9.111414 11.575776 1.5540874 7.364892 11.51257 -6.5889297 -5.1666965 5.923076 8.317248 -1.4508158 6.172235 2.5541008 13.90139 -0.10604889 -6.397966 0.577003 -0.8200867 5.0890675 12.761454 -15.279154 -3.3298051 13.72185 -8.454472 2.1633883 5.084725 1.6869748 -7.442927 0.92504966 -4.9851675 5.108898 7.1327066 12.676918 14.586083 -0.6896208 -9.126866 2.3473017 -7.7416534 -7.3830485 8.867529 -0.40348023 7.233392 7.525799 -7.1817546 7.581736 6.413339 10.174201 -0.06647806 -2.037343 -3.264118 -1.8698467 15.156767 5.382499 -7.9485536 -13.102908 -0.3365508 2.418271 -5.388921 -0.05941513 5.984902 4.0384617 -0.13747123 0.86406356 6.0358467 7.966123 1.7362993 13.858722 -2.9627218 0.2297407 -2.1901126 0.84454936 0.85750836 5.7438684 2.035567 1.1953261 -9.395475 -1.8398132 4.5691156 5.5130963 3.5179443 -5.680566 -0.087308496 0.6313574 0.9063212 3.0409305 -4.434835 -2.5942535 3.6309605 -8.264889 -2.2926817 -0.7011661 -5.7787023 0.46823102 10.808825 -2.9732258 -3.987855 4.0531197 -4.5280757 5.0712986 -17.881813 -0.8975436 -4.338132 -0.043367803 -6.0267525 5.9480186 -0.5701498 4.188637 -4.7455883 -4.48471 1.3439376 -0.9007783 12.579192 -0.6721086 -4.0835323 0.58933365 1.4777758 -2.4812684 3.9813313 -4.6867623 7.302216 3.6464527 1.9209738 -1.8115141 -1.7946978 7.160841 5.180322 -0.8627979 0.7401077 1.0587294 0.72140765 -2.335898 4.6360397 -9.884587 -6.004941 -3.298561 2.5603468 -4.4146647 1.031884 -5.227168 7.9455705 -1.5356492 -0.20956305 -6.7162414 7.2544146 -4.278773 -3.7651165 -2.063209 2.682926 -0.87619805 4.664893 12.583357 -3.1773047 -8.8331585 7.3123064 -1.8949919 -1.7402108 -4.132333 -5.462234 -2.9399643 10.240726 1.603188 2.2836974 -1.6348306 5.5763664 4.5430884 8.211538 2.8925304 7.114399 -1.8868909 5.207495 -7.597444 1.9981412 1.3816435 4.627419 6.654927	1-hexadecyl-sn-glycero-3-phosphate(2-) is a 1-alkyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-hexadecyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-hexadecyl-sn-glycerol 3-phosphate.
9543688	3.9192972 7.5922704 4.329494 -12.988552 2.9959815 -8.868275 -5.282331 9.932823 -8.817205 5.182449 9.81919 -13.779826 1.8905476 -7.177456 -4.1628394 -7.003083 -2.334355 10.160151 -15.564134 -1.6573534 -9.113536 -5.0033813 1.6784434 -21.875034 -3.4036586 12.113844 0.3259249 13.631194 -10.303859 -9.208555 2.4433293 -9.416818 -2.645553 9.298335 11.188667 9.341113 -9.635766 24.512274 -2.9013247 12.669267 -5.2366366 -14.952136 -1.2734306 -5.500361 -17.294823 -1.4387919 -5.16563 7.289026 -1.5428548 12.579945 12.600206 6.733087 9.424979 9.286216 8.45227 -12.564856 3.5581243 -2.9033523 0.15600283 -4.72395 -4.1533875 -18.747381 1.9911876 21.565317 10.171742 1.482932 -0.8338344 -2.4219706 7.1252813 -2.22613 -1.4918696 -2.56484 -8.124874 10.928608 -4.3968043 -0.015479362 -2.420834 10.650526 2.0363903 2.9795148 -12.160035 -3.458414 0.04421328 11.667227 4.7680097 0.0004028827 6.992376 7.0108523 21.425713 -10.7922 5.2682037 11.17694 9.106829 -1.4252461 1.6521276 -2.0495286 4.176328 -0.7497753 10.167735 12.575167 9.764932 7.774043 -8.602582 -1.3602653 -16.683329 8.608277 3.634834 2.096558 5.4172277 16.138485 -7.1498685 9.5861635 -13.479287 -2.8286777 2.5117075 -0.6606841 -3.1352553 6.6973014 10.518938 15.100486 19.540962 6.3831124 -12.560917 -2.1628714 6.59164 -25.00445 12.658067 18.667425 4.097982 11.135243 19.649363 -11.610662 -7.136692 8.751433 12.958362 -3.3231645 7.6939187 6.3835917 23.49828 -0.12710615 -12.963214 1.9646041 -0.12083198 7.8911457 19.947145 -26.400213 -8.881318 19.246262 -13.968528 3.4391937 6.397431 0.8549553 -11.387264 4.627514 -9.712967 6.87887 11.610769 18.813778 26.569035 -1.6704047 -18.203262 2.933892 -10.524324 -13.299518 12.795674 1.8331398 12.0405445 16.236603 -9.2122345 13.782855 8.674863 15.252078 -3.1679003 2.0859058 -4.9965816 -1.4991859 24.278038 9.711202 -22.371721 -22.975166 2.4249303 1.929721 -8.750693 3.3923562 12.168792 7.8868 -3.4002416 2.3162947 9.344712 15.483014 4.1963706 22.845606 -4.6091385 -0.3415798 -1.4156551 1.1376293 2.627647 13.047316 8.7874 3.2601848 -12.967591 -2.1071744 6.2615814 7.4780235 3.3823843 -13.3256235 1.7717745 1.3335203 -0.47696096 2.96014 -8.375816 -2.1463482 9.463172 -16.04639 -0.11068236 -0.84695 -12.888359 -3.499167 16.732817 -5.779374 -6.0813403 10.706642 -10.0441675 9.546804 -31.940718 4.3220024 -8.691597 1.7793369 -12.130879 12.42078 1.4743158 4.105796 -10.542427 -9.738923 1.8595761 2.2856815 21.25363 1.1486032 -8.530359 2.3586655 -1.4193797 -5.2664013 6.342764 -4.490875 6.003835 5.3474627 5.0321436 -4.28567 -6.8121204 12.950487 10.537233 -2.1250055 -3.2381563 1.52795 3.335965 -5.470815 10.317727 -13.732611 -11.448052 -6.9970555 2.8834062 -10.6750965 0.42388964 -7.9609 10.984861 -0.96910805 -0.19187312 -11.394963 13.205578 -6.1738186 -9.294233 -6.868496 3.2686996 4.9454584 2.4624276 20.55436 -8.179373 -9.385032 12.876723 -6.9664984 -9.115171 -2.2863548 -5.5452094 -4.6346965 15.2631035 7.512637 3.6636438 -3.355962 11.1064415 9.057883 15.482597 4.5066867 11.775242 -0.5845355 7.247181 -14.353658 9.836924 -1.8578796 7.7348814 10.114408	1-hexadecanoyl-2-octadecanoyl-sn-glycerol is a diacylglycerol 34:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and octadecanoyl respectively. It is a 1,2-diacyl-sn-glycerol and a DG(18:0/16:0). It derives from a hexadecanoic acid and an octadecanoic acid.
46850046	-2.5605927 5.1811366 -1.7242401 -4.273395 1.6058407 -9.614093 -3.544232 3.6422384 -4.451289 1.1962885 3.5107193 -6.8691115 1.3192757 0.91945994 0.5371347 -3.5713987 0.81899166 0.4417997 -10.164612 5.567004 -6.336454 -4.345304 -1.3097372 -5.9987445 -1.1720293 0.49486393 1.4358698 4.6105766 -3.7936275 -6.1183515 -1.7681893 -3.1844168 2.6104522 3.8934016 1.6549389 3.7964172 -0.35841227 4.310872 0.6118101 6.590838 -2.8164787 1.4307325 -0.47088403 -2.166435 -7.4632435 -1.5676832 2.5494516 1.549537 -2.6395836 5.0261035 4.971645 2.470887 1.4094328 3.5246449 1.1951376 -2.0942693 0.6083233 -2.85611 -3.3967164 -2.4855278 -1.7941885 -1.2416008 4.2173576 2.2005281 -5.912286 5.207262 1.303465 2.4019208 -1.0220459 2.251179 0.77138907 5.8448663 -5.3585467 -0.6266581 -3.1226902 -0.18022096 -4.037837 1.3399386 2.7039433 9.563215 -3.124059 -3.5045269 -1.8925655 4.2991233 1.6422632 -2.2642179 2.1863778 1.5881166 4.1643395 0.55628556 -1.8091769 -1.048017 -2.3660579 3.710308 -0.99565804 1.3638579 -0.47825918 -1.0463381 -7.878828 0.07065472 0.24174862 0.13523585 -5.341915 -4.7275605 2.6220393 -3.1756952 1.4167343 -2.8515856 -0.5511099 2.9776306 -2.1416593 -6.218254 -5.878706 0.45777172 4.782008 -3.984721 6.452901 3.5878322 2.3986237 6.66599 1.6216938 -1.5238196 -6.664442 -0.3190832 5.830601 -6.11485 7.2016497 8.2135 0.99922454 1.9745674 10.672159 0.28859034 -7.400055 5.482232 7.577466 0.17268541 -3.615313 -4.7182016 7.788451 3.8616037 -2.44679 -1.926708 1.2227416 6.1805296 11.486959 -8.0036745 -1.5141684 3.465315 -7.5319557 2.1207125 6.3813343 -1.5241485 -9.926152 1.3271445 -1.1598234 0.38597912 7.5367055 1.8499886 4.517365 -6.442961 -5.371529 0.6565438 -2.6355407 -6.957596 3.676198 -7.5802593 10.961814 3.6406803 -3.0196407 -1.680655 -4.2476497 2.2635558 5.248926 -0.67923516 2.3135796 -3.9953265 8.658342 4.630636 -7.354111 -8.732871 9.231284 -2.9130876 -5.2587194 0.18328974 6.958875 1.3487583 -6.4511375 2.1438532 2.315103 2.7184885 10.977292 3.4919698 1.6516668 -4.4275675 -6.0698113 1.6072366 4.3245683 1.5125723 -0.076695666 -3.063686 -3.3079114 -9.081111 2.4312406 2.2642925 -0.5648524 -0.23197135 4.313086 1.2730771 7.074185 5.0480933 0.58422583 5.757451 1.1551838 -0.25865096 5.853429 2.0691473 -6.2739377 1.4852501 1.8006318 -1.5722994 0.69318247 -1.3831496 -5.4842896 0.4501714 -10.504979 1.4640497 -0.18857613 -1.6468925 -3.084761 1.6676348 0.31611302 5.7418923 -3.3570316 -2.7101123 0.074444234 2.0650122 3.0081666 -0.7822745 0.7424494 -0.19617066 3.670455 -1.8876619 -2.670573 -0.94112545 0.6574008 -5.1330605 0.8218839 0.26502246 -3.9388413 3.7011409 5.6243305 4.929956 -1.0242505 2.2935529 -5.5430484 2.28197 6.836768 -6.8699574 2.9306796 -3.6660593 0.07571973 -5.7436886 -3.4595149 1.2070205 -2.0286593 0.11083256 2.5377123 3.5508213 4.090354 -0.8213911 -1.2046375 0.31138292 2.7192085 8.212685 9.09068 -3.4472845 1.7894614 2.1880696 -2.412782 -2.9823012 -5.706329 -5.177609 -3.4419563 4.5394263 5.306759 -3.8379576 3.7348108 0.9993945 4.354129 -3.758848 7.909983 -0.6222816 5.612302 -4.01153 -0.06168312 -4.458791 1.8315804 1.0766852 3.525144 4.49637	Asn-Trp is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-tryptophan. It derives from a L-asparagine and a L-tryptophan.
40429039	-2.0165026 2.6446319 0.39937076 -1.9800519 0.74303705 -6.413559 -4.4788494 1.493546 -2.2111607 0.2547074 4.9867945 -4.294477 1.2814065 3.276445 1.1741731 -0.53590775 -0.6994603 2.0043283 -6.823928 3.4484556 -6.337355 -3.6556983 -1.550652 -5.1101975 0.27208763 1.1306252 -0.17548701 4.2140064 -1.6119372 -3.076811 -2.5730243 -4.404868 3.072984 2.0977888 1.159371 3.0072627 1.5034375 2.4787061 0.4447082 2.9214506 -1.9841955 -3.1264174 0.6878873 -2.6616988 -1.6439763 -0.87241113 4.514706 -1.5147783 -1.6911353 3.2523105 5.1532817 0.6220392 4.086495 2.7381425 0.76837766 -1.385371 -1.2601886 -3.5389733 -4.2386518 0.24261856 -2.2221868 0.8321181 0.23800984 1.1476222 -2.4184074 2.437072 -0.4964916 0.1198639 0.15910956 0.74021685 0.75355524 4.0372157 -0.7153579 -1.7883084 -2.8125262 0.20599042 -2.7138171 1.7643155 3.2782276 7.1003394 0.9787365 -2.2719045 0.29528219 0.3979617 -0.81919146 -0.91208905 2.5132973 1.8747965 2.2598097 1.2731148 -0.961833 -1.155305 -1.4435222 0.62007606 -1.567437 1.9899099 -1.3344477 0.84951216 -6.7234426 -0.79533774 -0.37264633 -1.1308362 -5.1969633 -3.2869587 2.078247 -1.2341945 2.2024581 -3.6857634 0.09797557 2.0189614 -0.39352685 -5.9190044 -2.9020834 -0.4895659 5.272999 -2.9607503 4.652863 0.59945935 2.33491 4.068806 3.196746 -2.870467 -4.9943914 -0.77220446 3.946943 -4.110203 3.993026 5.029495 1.3681786 1.1552992 6.467163 -1.1922292 -6.6500173 2.3914714 5.5880723 2.7199411 -0.50047827 -4.732716 3.9684725 3.5640233 -1.9924984 -0.5473457 1.7127861 4.7021275 7.201696 -5.4246607 0.21604985 1.7998552 -4.516122 2.0137794 3.8714979 0.48516122 -9.2199955 -1.0878265 0.83178127 -0.41405547 5.5556326 -0.24239078 0.30301946 -3.5487561 -1.6194578 1.6972022 -1.9869645 -5.261672 3.3330088 -6.683328 6.188138 2.122284 -2.8618293 0.38777563 -2.6045275 0.96435416 3.503552 -3.2065084 3.139926 -3.3773184 3.4940588 -0.17992705 -2.3162532 -4.243486 7.901271 0.24118064 -2.8727157 -1.159767 4.4743423 -1.7333283 -6.2106857 3.0710042 -0.14899327 1.250052 8.4325285 3.0140429 -0.7814391 -1.9315869 -6.211339 0.85451186 1.7398876 -0.9504916 -1.0463976 -2.4560306 -0.20120719 -6.5443683 2.820521 0.5968677 -0.32431084 1.090812 1.133403 -0.613491 4.41298 2.930634 -2.487704 4.956102 0.86759245 0.040197592 4.896629 0.5790653 -4.0034304 1.0022836 -1.1112723 -1.3588533 2.1066003 -3.2999992 -3.6383688 -1.519854 -6.331846 -0.17671074 2.1205668 -4.6510186 0.5505666 -0.58399194 0.21981308 5.7947893 0.9382114 -1.697695 0.46288472 -0.90009165 1.7915764 0.13597411 1.093442 2.3256214 3.2569337 -3.5789816 -2.5448682 -0.33720452 0.10605822 -3.2648573 1.3316462 2.625542 -4.0450993 3.0850732 2.6075237 4.1617184 1.384724 0.86962265 -5.0190287 -0.3787346 3.6848543 -5.8930655 2.933036 -3.6624112 0.50858235 -1.5524291 -2.2344015 2.008682 -4.299828 0.39949203 1.1143242 0.7948003 3.1102226 1.2241269 0.6900204 -0.74795455 1.2037464 7.6496396 8.69386 -3.926083 4.2877297 3.5241756 -3.0490148 -2.6125498 -4.1299424 -5.253599 -5.7844586 3.385235 3.4195101 -2.2659905 1.9341366 0.082333654 3.9212031 -1.7412674 4.830007 3.2109828 3.8033273 -4.478365 1.6094322 -0.9690449 -0.06549905 1.2749857 2.763168 2.0134528	5-chloro-L-tryptophan zwitterion is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 5-chloro-L-tryptophan. It is a tautomer of a 5-chloro-L-tryptophan.
448653	6.6063094 11.968414 4.5438094 -12.723201 5.976765 -11.306675 -6.1496944 10.476435 -9.791108 9.055059 15.536607 -14.523246 5.624091 -0.005162062 -1.1155646 -9.149334 0.53153783 12.4113655 -23.955793 1.3210025 -8.174758 -8.205937 -0.5269611 -22.302425 -9.650794 14.022723 -0.26143298 21.921082 -12.172664 -14.051785 0.88090277 -10.162896 -3.8685539 11.131637 18.765425 13.011712 -7.489823 29.213963 -2.8939116 11.775389 -4.321904 -15.613644 -4.789435 -7.7755327 -22.72142 2.6305265 -0.6646702 4.7162204 -1.5782945 9.424246 17.112217 5.518877 14.31798 9.034843 11.918236 -16.07655 1.2584677 -2.4201539 -1.855984 -9.6527815 -2.064807 -21.352924 3.624195 26.259203 9.247097 3.3863916 0.69060427 -4.340614 11.681507 -7.1891317 0.752615 -0.64444315 -12.591281 12.560698 -2.7234316 4.434017 -8.792687 14.235399 5.18854 6.4073443 -12.205748 -1.509979 0.746344 14.33037 2.4423463 -0.59643257 8.439396 6.976044 26.0259 -13.490989 2.3639207 10.649916 15.820321 -3.9500823 -2.7347116 -0.9307395 7.851948 -1.1123276 12.8497505 13.291721 11.840428 9.0840845 -9.513779 -1.7647202 -20.804462 9.238967 3.5301015 -2.7990239 9.768588 21.427586 -12.03636 7.357429 -21.090034 -4.190298 4.6799417 5.122468 -6.751527 8.562884 12.463961 17.772915 26.047888 4.792549 -11.516173 0.19814503 10.3987 -38.76822 20.348995 26.801737 0.28551108 18.968332 22.974667 -14.842417 -10.233995 9.618003 17.194782 -3.5534558 9.768735 5.7691684 29.107016 4.2817264 -13.281036 3.1460018 0.83895993 9.198444 24.655079 -32.11546 -7.401433 24.61342 -20.145922 2.0591247 6.8861365 -0.20336585 -20.549446 5.4028544 -10.59444 9.604193 10.34614 23.319231 33.696224 -4.44715 -22.136017 8.681744 -13.536919 -14.903535 17.791113 -0.26241362 12.261125 21.579483 -10.850195 15.656965 12.896647 20.734234 -1.0286683 4.647135 -4.565872 -1.1860092 32.60982 9.503872 -21.770697 -22.814457 2.5281036 4.0841446 -10.477518 -2.1117187 16.010548 9.301911 -6.8313093 2.129911 8.74608 15.539604 7.5452466 29.260038 -2.7896812 -3.9681377 0.9684553 3.492238 4.8239355 13.3511505 8.583305 4.5442624 -14.314444 -1.6658041 7.6630425 5.7486024 7.1845093 -11.060304 1.6232994 -1.5971568 3.2624023 3.5214748 -10.045837 -0.71893835 8.925846 -18.325422 -0.5822803 -1.133573 -9.759503 -1.7460535 21.73986 -6.7673626 -7.840019 13.999519 -12.2055645 9.226037 -36.05468 2.518456 -12.979053 0.44141382 -9.295118 12.32014 6.5023794 7.175329 -9.838917 -12.103117 4.1969256 1.7118531 25.070862 -2.4078605 -12.713215 -2.2973747 -2.833604 -3.1055145 7.2583857 -6.8748865 6.6879444 6.2613363 1.9620883 -3.4325502 -6.343348 17.376959 11.371099 1.2722782 -0.2216841 2.4415798 4.3164907 -5.384573 13.206663 -15.594864 -13.581158 -9.503833 6.1512904 -12.120359 -3.0118155 -10.572903 15.550431 0.24934612 3.6661532 -11.989595 15.17631 -7.418793 -11.135281 -5.689654 5.882099 3.5520263 4.8982835 25.812681 -7.4838295 -10.340706 14.453515 -9.38627 -8.369131 -1.1196456 -9.161315 -3.0235634 16.81953 8.746046 6.00876 -6.726763 12.660395 10.305013 17.122059 5.275864 12.8672695 -3.546639 11.1014595 -13.314044 5.731409 4.162797 7.7697124 10.893058	1,2-dioleoyl-sn-glycero-3-phosphocholine(1+) is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine.
14559021	-0.26780167 5.4471574 2.279632 0.2474243 -0.36509922 -7.9045086 0.035334796 -1.4497495 4.440857 2.0192838 2.835883 -1.9939817 -3.6968088 3.3888555 1.8827008 0.12925923 4.593792 -3.0654354 -14.59203 6.6601753 -5.376507 -7.672581 -3.9863095 -3.1149042 -7.062778 1.5041138 -0.22209516 4.3927855 1.7994983 -2.6149807 -1.1331137 -1.0122607 4.7999263 6.7003818 8.438087 2.5054977 0.52374065 4.0094805 1.8804892 1.084199 -6.994315 -1.909452 -0.7883769 -1.4460446 -1.7747749 0.51437664 2.2175496 -0.30085602 -2.2346964 7.4991245 4.6013227 0.046793085 6.7310324 0.0214452 9.17159 4.670905 -3.3104303 3.7144985 -2.73025 -1.8325238 2.845221 -3.9297457 2.0805032 4.7262764 -1.5581083 0.067323476 2.652419 2.4107833 -0.04240965 -2.9754388 0.56586623 5.541386 -4.7362976 1.9840254 -0.021829255 -1.7067361 -5.476127 5.6032867 1.2715771 1.1376369 -2.7257922 -3.6842318 -0.77639186 0.6168322 1.9565551 -1.641003 5.6592045 3.211883 5.584627 -1.1692295 0.48639458 -1.9443185 0.8159852 1.8812784 -2.3174484 -0.22909783 4.0395155 2.6400363 0.05869638 -0.24746373 7.9384184 1.2793441 -6.2315736 -0.93277013 3.602315 1.8792586 -0.45919484 3.9483013 1.7711338 5.310153 -4.1413703 0.1845898 1.471061 -2.6040542 4.644304 -2.5463116 -3.0991185 1.5993766 3.5481994 2.51995 5.115391 -1.746674 -7.9055104 -2.434539 1.5024605 -9.346837 7.280561 3.741075 -5.007879 5.473468 0.030866101 -1.0900577 -7.4734406 8.899438 10.972466 3.1240954 4.3127685 -1.2556804 8.141987 4.150312 -3.3411481 0.70364296 3.377336 2.573112 11.322084 -6.398616 -5.2084217 9.730412 -7.063646 0.65080667 4.636931 0.6739244 -4.5833526 2.066609 -0.26525506 4.061081 9.796004 4.6949253 6.5234485 -1.4872218 -5.9597797 0.6216208 -6.414208 -0.7472718 1.8899261 -2.1212835 16.426966 4.7799516 -5.3709936 -0.38014567 3.0999594 5.736556 4.468277 -3.6980307 0.6190973 -1.896722 8.272199 2.5945716 -1.5827823 0.4318041 -4.0180364 1.0607221 -4.5212936 -1.1268903 1.9524454 -0.53207535 -0.33759534 -2.1553109 1.3914586 -2.3417807 5.206712 4.3146744 1.4412123 1.4438436 0.100320786 4.448716 2.267134 -1.7882404 0.4102009 0.8709656 0.4872542 -1.6140035 4.373446 5.821517 2.9408143 -0.77872443 -2.9546566 -0.72502756 -0.086993456 3.1847503 -0.20491642 1.4578996 -1.6338786 -1.5590028 -0.4070479 3.9443426 -2.3904698 1.7368144 2.8147435 -0.7576606 1.0715413 -3.6860263 -0.30550885 3.678083 -2.4469066 -5.7094617 -4.0744505 -2.9732876 4.507883 0.6109849 2.370453 3.1300216 3.271036 1.3756762 -0.8359199 0.83513224 5.9349575 0.5800681 -6.9869204 -0.8551039 -1.3660393 -2.9708304 -0.4176223 0.3246737 3.0055554 1.2633882 1.5593866 -2.7210617 -3.4195185 -1.4521437 1.2251326 3.5302517 0.09113231 2.4447753 1.7841094 2.6979868 0.97116935 -6.1806474 -2.579819 1.5035301 -3.343482 -1.296766 1.6399838 -0.6848102 1.3692011 -4.253019 4.363129 1.359918 4.9630146 -1.0209798 -0.06042862 0.21268868 1.3932632 0.6212466 10.240881 4.999332 -0.63938975 -1.4715173 1.3479025 2.7764204 -1.3367637 -3.0643663 -3.1121066 0.22915457 5.2423205 -2.7909017 -3.655246 -3.0659132 4.883512 1.7359396 2.6920726 -0.990833 7.621461 -2.9144273 4.63826 -4.8344884 -0.4413726 3.3585963 4.532711 0.42905676	Trichloroethyl beta-D-glucoside is a beta-D-glucoside in which the anomeric substituent is specified as 2,2,2-trichloroethyl. It has a role as a metabolite. It is an organochlorine compound and a beta-D-glucoside.
129626829	2.8523386 9.15343 -0.9113393 -4.3412147 -1.8643982 -9.005597 -5.0773983 3.280743 -3.4566822 5.6199474 4.787006 -6.6016603 -0.9785483 5.229619 1.361011 -2.1287787 4.0945425 1.5956867 -14.035234 5.5965285 -4.7732215 -7.4200153 -5.4264297 -8.179195 -7.6865153 6.6206083 3.131468 11.431015 -2.5680785 -6.324211 0.96262187 -4.3823576 -0.92676127 7.7902713 13.807368 4.581082 -1.5392516 8.081328 -3.910595 1.8953824 -2.3929732 -3.2187085 0.82020175 0.10203664 -8.934372 -0.7042113 -0.83422065 2.447346 -1.1470346 7.49454 6.4029565 0.8509147 7.0478697 3.3450754 5.026833 -3.249473 -0.12813506 2.038115 -0.049599774 -4.2394333 1.6564721 -9.689935 1.0443016 11.560931 0.03459046 -1.3490837 3.8210435 1.6353226 3.0688226 -7.7736006 2.5395339 3.6790895 -6.1337886 2.843194 -0.41329545 0.6905144 -6.4972086 8.256539 1.9705999 3.0205224 -7.2614875 -1.5862937 2.7068527 7.147288 2.4998264 -4.755011 1.7891295 -0.24452859 10.091393 -6.308743 1.1691546 2.0995805 5.1864076 -1.5181863 -2.300301 1.1517663 -1.5014505 -0.6815709 -0.09897113 -0.11964431 4.828749 -0.5884502 -7.4027977 -4.0240417 0.40857 5.252238 -3.5601614 1.4964027 0.94190526 6.312635 -5.5123553 -0.6078464 -6.6496754 -2.6779573 2.7984636 -2.5073214 -5.1659527 5.6763873 6.788676 8.193142 8.402328 3.2563167 -3.1709855 1.1209133 6.3702784 -15.7087965 10.509867 10.593497 -8.256867 6.020216 8.172342 -2.2791963 -6.375284 4.01358 9.987675 -3.4958546 2.599781 2.1733363 11.413472 3.2710948 -1.7403436 -0.31089908 2.3019118 7.258442 8.976146 -10.875893 -4.009453 8.900811 -8.626688 0.04209732 0.90925175 -2.0143828 -10.591537 3.138122 -1.3687005 0.5405842 5.351348 9.310151 11.777783 -3.691194 -12.533295 3.6115525 -2.1264114 -6.054734 4.0193343 -0.5842103 9.604457 7.8371882 -4.894732 2.9187138 -0.7495252 8.305842 0.6873064 0.15853706 -2.871375 0.44339818 10.644772 6.36092 -5.4099975 -4.9108443 -0.6651511 1.3322749 -8.854539 0.850575 6.487064 2.8133245 -2.5100954 -3.8397183 5.4284205 6.2494187 4.541671 9.139213 -0.5236665 -2.2517018 1.7193478 5.543167 5.068946 3.4160264 5.0616713 2.0881567 -0.1706346 1.2401544 2.438088 4.3108225 5.418802 -3.8874135 0.7680519 -5.109492 2.5577555 -0.7912725 1.7106357 0.20848791 1.2374637 -8.863165 0.9756318 0.16343573 -0.21693414 -3.977555 4.771118 -4.851897 -1.6536306 2.780496 -2.9010289 5.240456 -12.464758 0.018853396 -8.798247 1.6463261 -3.7863865 6.5029607 3.1487172 0.2809944 0.36367688 -2.353669 3.072573 -1.7363608 9.26091 -1.0973424 -7.8725963 -6.997599 -3.2865133 -2.6952612 -0.47969335 -2.8458173 5.1006317 2.1668043 -2.694446 -2.900074 -5.171417 2.7772028 9.019104 1.9507425 -1.9417702 5.0319242 3.5939093 -1.4875002 9.040018 -5.460498 -8.195781 -1.5658402 0.9202831 -4.553634 -2.354256 -2.478781 1.5643119 1.4611459 6.9086018 -3.5612943 7.5211396 -2.7515073 -4.0354786 -1.1393726 -0.07331377 -0.45029205 6.060036 10.348722 -0.23366196 -1.6027826 3.2384326 -3.272034 -6.406913 2.7340672 0.12225734 2.3135073 6.693226 0.42523175 -5.5585513 -2.2605138 8.5445 4.543439 3.5305042 -0.5138139 9.358511 -3.5345385 0.86955464 -7.8536 2.5358372 -0.5423804 2.7981598 3.73487	19-hydroxythromboxane A2 is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, an epoxy monocarboxylic acid, a secondary allylic alcohol and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 19-hydroxythromboxane A2(1-).
6430754	6.011261 2.2969031 -1.3927549 -1.5818003 -5.2883186 0.97378266 -3.4713526 0.18075633 -0.6974909 6.031061 4.8302383 -2.2108293 0.62737226 9.510786 1.261591 -0.04825756 10.4829235 -0.54997754 -4.1116986 2.2930036 -3.2554936 -3.4482532 -3.665789 -2.0701692 -5.3336744 0.22768445 1.0811647 11.320581 -1.5634867 -2.3618836 1.3882188 2.1993263 0.4135009 5.215083 6.208226 0.6515943 2.741435 0.95523536 -3.2478464 0.42223135 -2.7485034 1.3467783 8.4074955 -3.0475566 -0.43896985 -1.297949 3.9308484 -2.6620426 -1.6465204 2.6409512 3.7123966 -2.6101086 2.0598428 -0.30273908 0.3756128 6.970325 0.8403787 2.5623415 -0.70155424 -0.19410142 4.6833124 -5.1389174 -1.4922261 6.643702 -0.21263257 -1.9691119 0.7035291 2.3229432 1.3653905 -1.4862217 -1.7140741 1.8779782 -2.9202616 -0.8743584 3.3571887 -1.0657308 -0.19220573 6.652073 4.370549 1.9484729 -2.024216 -0.33001187 1.4080424 5.4330664 1.9787277 -3.786916 2.3184502 -3.202405 9.270834 -4.0460343 1.3203309 -2.4133325 -1.8532863 1.9096557 -1.0204874 5.6695294 -0.9400905 2.805183 -1.7135276 0.7241943 0.5671548 -6.8615313 -2.6245906 0.5862619 2.7218833 2.3647702 -5.2939467 -2.183621 -0.7564324 5.2499895 -4.713509 1.0197688 -0.14503887 -3.0930746 2.9480414 -3.1312222 -0.38865897 -1.2558966 2.7727585 5.103898 -0.20881212 2.440007 -0.53264624 -2.1693287 2.8961701 -6.0723486 5.287581 1.595447 -0.80655074 7.294502 1.4723158 0.41472203 -7.6263676 1.0324332 4.797548 1.836874 2.286179 4.066039 5.108954 4.7704425 -5.160943 -1.0380523 0.52003556 3.9652727 0.3965899 -5.419227 -4.8351107 4.0702767 -2.3107123 1.1091442 -3.7711675 -2.933144 -5.564541 3.4775875 1.6582205 -2.145048 0.39698172 2.9873748 3.0083823 -2.8358636 -1.267204 1.669025 -5.4557576 -3.3714797 -7.5890183 0.42069998 4.4463325 3.2621856 -1.234267 -2.4886522 0.15564603 3.3425684 0.099363394 0.82419425 -1.2303298 -2.3608606 -0.667957 6.0923057 -1.9782816 3.3459916 1.5905176 0.7815243 -3.7094922 1.1908756 1.9685938 -1.1977096 -1.4546195 1.7431109 -1.1026647 1.4247006 3.2273753 2.8118315 3.8292773 -4.1816335 2.3686442 2.4944634 2.3631 -3.688365 1.2060689 2.6610308 2.625768 0.15819505 3.0620203 3.584577 0.21989635 3.6050494 1.4247043 -1.9098862 1.2943919 3.059003 2.583461 0.10320929 -2.6658244 -0.76889855 1.958059 1.6335232 0.4839965 -1.7500768 0.3708818 2.9443672 4.3297014 -3.9558346 -2.2605326 -1.0516438 -1.5055972 -5.3194284 0.1043846 0.27000642 0.97515315 1.293577 0.023775801 0.6767264 3.9078631 -1.1406178 1.5278924 2.135918 0.81743824 0.7753712 0.40712094 -6.152981 -2.3584332 -0.69340146 -3.161701 0.20425746 -3.63381 0.8837138 1.1047825 2.9346921 -2.081177 -2.3178618 0.8358663 4.363723 2.649741 1.2360208 -1.7617772 3.057467 2.1622891 -2.3570068 1.0706431 -0.38507193 -4.676036 3.8522625 -3.7811048 -0.3012015 -5.1342506 -2.4904442 0.86909235 -1.3956221 2.7697828 1.6424801 -0.08763924 -1.1021066 -1.7441671 5.8783827 3.4260883 -4.4141083 -2.8342593 1.1643074 -2.522553 -3.980611 -8.648353 -2.208558 -4.2277865 0.33489966 0.6837751 -5.047652 -6.3029995 -1.8291245 6.171017 3.7627754 2.1535435 0.2562588 7.6907873 0.026270851 -3.251805 -8.30748 0.77911043 1.1902059 -0.24608688 2.9069865	10-epi-gamma-eudesmol is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11, has a double bond between C-4 and C-5 and has inversion of configuration at C-10. It has a role as a volatile oil component.
25474	-2.0362897 3.911065 -4.9980383 -10.225651 -1.9050212 -9.555364 -6.560267 4.6896114 1.1532106 -6.251518 9.896275 -10.469565 -4.10805 14.305432 6.584996 -2.065104 9.915253 0.65404946 -22.273592 11.853966 -9.24487 -15.240063 -2.6025624 -7.8664603 4.4612694 0.15464127 -1.3391645 10.647087 1.7925328 -2.9901245 0.71697164 -4.219879 10.844618 6.756346 2.1318753 11.095029 2.5555036 2.790719 3.8564966 -1.2194046 -5.406724 -7.2012587 -4.827849 -14.175151 7.246457 2.2407737 12.888978 -10.983648 -1.0569986 9.096071 10.295791 3.8201423 8.216924 14.080596 0.93987405 8.633505 -6.6505947 -3.6184227 -7.577455 -3.311776 0.78419554 -2.389823 -0.69215995 2.471957 -4.7211895 6.2987175 5.865919 6.6904006 -6.5525436 11.614716 8.155107 -2.7322762 -6.748797 -7.290999 -8.192274 -6.66932 -2.059463 10.677848 20.230183 15.261903 -4.469885 -5.951777 -2.3392615 -1.5097973 4.882102 -2.6403546 -0.2898795 1.8313044 13.930515 0.006712377 -2.527502 -4.7407875 -2.9271905 3.0540433 -0.93649673 8.291332 0.6982704 4.893449 -8.521192 5.1038795 10.109673 -10.423604 -14.565817 -5.1437817 2.311153 -1.3825362 0.23928237 2.5059147 1.7502481 -2.218861 -4.054815 -3.2215707 -4.5999703 0.44874528 6.5552387 -5.930643 3.0216944 3.1895967 3.532682 10.909909 8.426892 -7.252953 -9.592695 -2.8604224 8.74776 -4.9260535 7.8228607 2.9298892 -8.067426 0.7178876 9.70655 -0.052403927 -20.085054 10.819352 20.37648 10.106282 -1.5433537 -8.924111 11.303841 11.830548 -3.9704826 -5.3203773 -6.3347692 4.402545 13.541829 -17.150969 -3.796958 7.04465 -9.557292 -3.4921787 8.63386 -4.118099 -20.352753 3.8007135 -1.7524054 -0.3648402 17.91015 -0.58524644 -10.049982 -7.050784 -1.6572647 1.1500909 -7.9505367 -5.3598123 11.939004 -12.174152 20.321894 7.8589125 -3.6193337 -4.439779 -1.6834282 3.4808757 14.451271 -10.087298 1.4676682 -2.922027 9.353407 -4.2689805 -7.286734 3.293743 7.1330214 -1.5068243 -8.020748 -4.4788475 4.025778 -2.8442333 -11.309187 14.0714445 1.1193105 -1.2392153 8.221476 1.5120206 0.12870108 1.3782793 -13.153517 -6.766582 2.794559 -8.509465 -2.657364 -3.4637027 1.6925981 -18.939856 5.480765 3.5413961 -4.234586 -1.4412409 -2.1929898 -1.8211882 4.966243 0.14911503 -6.6420617 15.488892 5.476543 8.015113 9.283701 -2.3210812 -5.571037 5.1363544 -3.0619369 0.99272937 5.7401094 -6.851309 -9.848186 3.7489593 -6.518137 -4.2596073 12.585218 -12.452532 9.595286 -8.548699 8.266976 12.967716 4.6170635 -2.3894663 -1.3872082 -1.5908554 -0.97395664 0.43657064 -3.467829 3.9606135 1.0080215 -12.690317 -9.049499 1.005618 5.8637614 -1.8673248 10.331121 2.5323339 -9.426248 -0.19499952 0.73232377 10.1970005 9.964891 -1.587685 -11.353751 -6.7270575 9.542701 -9.380781 14.1886635 -9.339526 -2.375163 -8.143302 1.9709457 4.4111547 -7.8081455 0.77013946 4.896686 3.8002543 5.4362783 3.9156506 12.132825 -4.6162715 2.9737701 17.631828 16.466753 -6.590772 3.3712168 7.9337645 -1.9236901 -1.0811561 -17.3586 -7.863946 -11.20475 8.096627 7.6644225 -3.8124838 6.370223 2.1923516 6.7188544 -2.2061903 4.31613 0.059184417 7.432619 -9.241262 6.235377 -5.8912826 5.351442 5.967099 6.525955 5.9079995	Rose bengal free acid is a xanthene dye that is fluorescein bearing bromine substituents at positions 2', 4', 5' and 7' (on the xanthene ring) and iodine substituents at position 2, 3, 4, and 5 (on the phenyl ring). The dipotassium salt is the biological stain 'rose bengal'. It has a role as a fluorochrome. It is a member of benzoic acids, a tetrachlorobenzene, a xanthene dye, a member of phenols and an organoiodine compound. It derives from a fluorescin. It is a conjugate acid of a rose bengal(2-).
91862646	-4.956356 8.111125 5.012676 -1.4075849 0.6082785 -25.615892 3.3619864 -0.65539545 15.083271 6.551408 0.10824731 -6.486123 -11.610266 6.0927653 6.2101197 -3.7564156 6.811029 -12.336332 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963482 -8.537881 3.5201426 -3.166449 4.0995336 11.654039 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.83428746 -13.337427 6.0249066 -2.0362947 1.4981014 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357178 9.783368 -4.093353 13.600582 3.2138393 20.038912 -0.4159472 -4.7517495 13.490626 -4.584091 -3.7552876 6.6704764 -9.2943125 2.68509 6.6582565 -8.997617 0.8906677 6.90243 4.9555616 -0.9974687 -9.145967 1.5526876 6.1811037 -14.957154 4.747697 -0.79038656 -8.881934 -22.732826 13.487686 -0.31028917 2.8236701 -13.293354 -9.887863 -8.037347 4.2487574 7.9410944 -3.8129115 11.709257 3.644156 11.226465 -3.7008882 -1.9309231 0.49266824 -0.3122953 6.442786 -2.9663703 -5.651946 11.8098545 3.638749 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124529 4.427537 -3.0391152 1.9244184 2.431238 7.6521544 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.1573186 7.9028873 12.826272 11.207603 11.503091 4.4100194 -14.289061 -4.9064927 9.729334 -24.354027 21.824532 11.18357 -15.60464 11.257681 0.5457123 7.1940475 -17.730225 22.747013 26.90091 5.0258827 5.823395 -4.6629076 22.806747 17.912113 -10.264707 -0.6671397 4.725071 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686737 2.357654 10.4593525 5.33724 -13.343933 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.627548 -5.8007345 -24.88982 0.7342709 -12.525169 -1.4818714 7.862955 -3.9436045 35.488472 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504003 -2.3691034 -4.4036617 -0.15077193 18.951862 18.426798 -4.70821 -3.5937338 -13.192572 2.7359288 -12.779517 1.0429627 1.383408 -4.340349 3.0244102 -10.0503645 5.018941 -0.65269923 9.544186 6.772223 3.7283998 8.288073 0.8703673 9.529584 3.0175486 1.7790236 3.1550963 3.242601 0.3147776 -2.7119968 6.910839 17.615334 6.106352 -1.4076205 -1.6065607 0.8984368 -0.24386144 10.032387 2.6191208 -3.27968 -8.916222 -4.641253 -6.2198725 11.32622 -3.8611224 -0.17291814 6.8063073 -7.090293 -2.4803095 0.6269701 -2.473406 13.039025 -5.8961697 -11.714988 -12.208285 5.221115 4.565081 7.541185 -0.607777 3.1479433 2.1347368 1.5680689 -2.7243195 2.246205 12.754897 -1.3828734 -18.312761 -8.069628 -3.3914263 -0.64556026 -0.40474004 -4.2765675 10.449599 2.8601084 2.405508 -8.785032 -4.2295365 -2.2563262 5.117707 4.639448 -8.071118 7.3378763 7.558364 10.061698 0.7078283 -18.551647 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146424 2.4004788 -5.0265994 9.004824 8.400123 14.218525 -3.7329233 1.51759 0.6351226 2.4410276 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350577 -2.4357896 3.9907255 0.69037354 13.142957 -12.096895 -7.1040807 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.535273 -4.255344 11.556312 5.516659	Beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc-(1->3)-D-Galp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GalpNAc-(1->4)-beta-D-GlcpNAc.
6030697	3.1736314 5.135401 0.5622519 -3.1681604 -2.734284 -5.24511 -3.1567402 2.482652 -3.034934 7.2101345 5.160612 -4.9856367 0.7857027 4.5398045 -0.41340053 -1.6592622 8.891788 2.8621936 -12.03254 3.231415 -4.3254356 -6.638214 -0.4344969 -10.102863 -6.3773923 4.6218834 2.2961721 12.973263 -3.345606 -4.7020197 0.047463983 -3.4596417 0.26219553 8.439926 9.7890215 4.387219 -1.4571571 9.024764 -2.8096642 4.4165063 -2.1455166 -3.7718525 2.9116561 -2.057597 -7.3508434 -1.2591972 1.0105876 1.1739459 -0.07355131 6.5523667 6.390899 1.2663909 7.195225 3.4705224 3.1736097 0.5607587 1.2016331 -0.81238145 -0.7964997 -4.1876197 1.2300909 -9.066096 -0.0072728693 12.10746 3.0195904 -3.6842773 1.7442888 2.2422829 4.32185 -4.9403834 0.06309226 2.404438 -6.296323 4.019124 1.5122842 -1.0814477 -5.0996485 8.852745 2.8737478 1.4115124 -5.18235 -2.2651854 1.3739686 7.0201373 3.2794871 -1.9209218 1.9118655 0.07578692 10.920652 -6.748461 1.628731 3.872513 5.47005 0.1499881 -1.2523282 1.7547653 1.1878225 1.2441868 3.565127 1.8427489 3.8496833 -0.19619858 -5.0906653 -1.5732278 -2.3679838 5.3860984 -1.6202624 0.80149 2.684386 10.315461 -6.5687056 0.116604164 -7.569638 -4.193332 1.7175708 -1.3273214 -2.4229276 3.8958673 5.113243 6.4604187 8.5857725 2.0920947 -3.4158573 -2.0621188 4.8660803 -14.481531 8.8891535 8.265055 -2.79206 9.572018 8.450915 -4.5447593 -7.103242 4.701767 8.943559 0.18506235 4.515446 5.135684 10.71446 4.9910703 -5.9673114 0.12177949 -0.2249169 5.8203716 9.551627 -11.848832 -5.7445774 9.420515 -7.8130183 2.5719576 1.7770233 -1.6642251 -9.35392 4.065676 -3.8652275 2.1062422 5.0835853 8.362379 13.305628 -4.4761696 -11.32862 3.6178367 -5.3799915 -6.2403173 2.1528568 -0.19954804 9.560872 10.310227 -6.782077 3.0437973 3.0517178 9.890705 0.114531055 2.1873376 -0.6228165 -1.8076353 10.326345 7.4918146 -7.3364105 -3.7855844 2.9458158 -0.19168812 -6.9108763 1.4175413 5.872639 0.4870886 -3.0548756 -0.26478216 3.7794425 5.7242804 2.7805195 9.467678 1.7254212 -1.589383 2.130103 5.5339947 4.3368173 2.5660582 3.764067 3.3861752 -2.3101509 -1.5751755 3.9756145 3.8165581 1.1077732 -2.818867 0.029557731 -2.0666988 1.1536427 0.5589057 0.23645091 1.4090899 3.8273773 -7.373665 2.1294062 1.3297418 -4.026445 -3.1168685 4.504113 -2.1593182 0.49366924 2.5550733 -4.340803 5.3065057 -13.270599 -1.1903222 -5.4744244 1.9968379 -3.4192073 1.9727229 3.9581363 2.086582 -1.153007 -3.5839689 -0.4662411 1.5350268 9.163137 -1.039322 -5.050148 -4.6591544 -1.767954 -1.4633696 0.54650223 -2.19812 2.5306265 2.7476351 1.2465441 -1.1014425 -3.686208 3.1656044 6.627324 2.8357959 -1.7197471 2.6355681 1.592421 -1.621506 7.0255013 -6.636514 -6.6746845 -2.5911317 -0.021837637 -3.9168386 -3.3307967 -3.4752347 2.214929 -0.589599 4.230517 -4.5667715 7.4734874 -1.617945 -3.8016028 -2.289097 1.8865435 3.1319268 3.592692 6.8530097 -3.6784532 -2.799883 4.0898395 -4.467676 -9.63428 0.03317381 -5.8070908 -0.52401876 6.4534945 0.14416465 -1.010309 -3.7514217 8.57143 5.487302 5.832279 0.21687521 10.666668 -1.3058761 1.4599532 -8.868713 4.6382117 1.1945206 4.47756 5.676972	Methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.
86417	-2.4118347 8.100992 -4.897612 -3.5807817 3.8981001 -7.069515 -14.424773 4.6428328 -1.4457428 1.4256359 7.679279 -9.263923 -0.61778426 11.7395525 2.480298 -1.0158484 3.2365746 2.0732694 -14.436956 5.651283 -8.211195 -1.2541031 -1.6312747 -6.7153482 -0.9541943 -0.6098796 -2.2759073 7.6077576 -0.5981685 -5.6263847 -0.82345927 -1.0491939 6.39964 6.152985 -0.37385812 4.4238143 6.637307 2.3635495 1.2394687 -4.00495 -3.6346872 0.51268935 2.5752273 -5.766055 -3.6311834 -2.5792458 9.0956745 -7.6065536 0.54809755 0.7435224 6.329085 1.0678232 7.0678563 4.1526427 -2.3232522 1.5588169 -5.14075 -7.0505977 -7.414706 -2.238667 -0.14466521 1.0350507 0.3675301 2.9905233 -2.6088185 0.123781756 -0.03187535 1.8906137 -1.9284848 5.7513814 0.23082343 2.4768407 0.3132392 -1.5912434 -3.880642 -0.34751415 -1.4376699 7.35844 11.792313 8.87351 5.080021 -4.6122074 3.0231116 0.21689898 -3.256961 -0.9740412 2.3769982 1.7650667 10.457408 -5.032364 -4.704092 -9.803143 1.1611193 -0.09092276 -0.07795434 4.079584 -2.3089283 1.0741224 -8.222286 2.1487396 -2.1418304 -3.8770957 -6.9278255 -1.5384247 3.2142162 1.1625392 1.7962596 -2.0060072 -0.5012878 5.2419415 -3.07061 -5.714566 -3.6950836 -6.033872 8.286989 -5.338002 4.159113 3.9975991 2.0672255 6.7446394 5.030308 -7.067942 -9.630744 -1.2237906 8.138376 -4.156776 9.741151 5.98112 1.97961 3.1063702 5.230054 -0.6067794 -11.757207 4.0697775 12.346971 5.3015423 -0.21414384 -4.9918447 3.424454 6.524024 0.17751363 -0.41790405 2.2694895 3.6911826 9.437784 -9.349708 -4.6490083 6.111441 -9.665125 0.7291907 10.542554 -4.7375875 -12.627516 0.49118713 -1.5560989 -1.5472263 7.3725905 1.2916846 -0.6102234 -7.7324395 1.8393128 -2.4040518 -9.83642 -3.4115217 3.0264702 -8.665068 15.671179 3.1057024 -3.3378851 -2.467573 -2.139297 -5.705619 12.543346 -4.202531 7.3536744 -5.841171 2.8992174 -4.691064 -3.2203522 3.50386 8.335562 0.7314089 -2.9619615 -4.507942 9.6604185 -1.099692 -8.999391 5.086102 -2.8225076 -1.2060373 15.8784275 -2.5164711 -3.2394412 -3.8312323 -4.9562626 -3.6845753 0.024084538 -5.3232403 -2.522916 -1.9345976 7.5713825 -10.20453 2.2701957 0.91283596 0.10197506 5.121769 -0.6203612 -4.41277 10.218844 2.5540454 -2.2854583 10.781415 6.024272 8.5359955 7.148047 4.202079 -1.7005893 3.5713398 -6.528632 -2.1685545 6.111049 -18.013172 -9.336832 -5.776129 -7.507571 -0.67355734 7.201526 -9.588414 4.9463587 -6.2049565 2.7879667 11.584967 4.037218 -2.6493485 -2.6732488 2.2776928 -0.025433816 3.3325753 1.9030536 1.7918861 1.6487216 -10.436835 -6.338148 4.015385 -1.3536847 -1.6628879 7.661229 2.8999984 -7.3929095 -0.3474265 5.0562778 7.945922 9.089692 -2.736123 -7.874673 -0.8265789 3.9623947 -5.1551547 1.2785536 -9.621636 -1.189203 -0.7898338 -6.1113663 7.960988 -9.855425 -2.4153943 -4.8067017 0.6394517 0.31874546 5.2408667 4.3696647 -2.329288 1.9032462 9.688224 16.68446 -7.9179215 4.584903 5.2179546 -4.0310397 -1.2650121 -7.694648 -7.7423944 -4.54619 7.9424467 2.278349 -1.9475389 3.4449873 -4.0078325 1.6341368 -3.0381541 2.3526042 3.4907863 7.655265 -6.8440423 4.349567 -3.7050111 1.7294006 5.2048154 0.52655953 2.3247688	Fluquinconazole is a member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of quinazolines, a dichlorobenzene, a member of triazoles, an organofluorine compound, a conazole fungicide and a triazole fungicide.
5460853	-1.4768606 3.376973 -0.688185 -1.6191369 0.6115975 -5.914342 -3.260707 2.2500675 -2.8763683 0.8545461 2.930532 -3.7015448 1.4584959 3.1354804 1.1353126 -1.9469442 -0.06105259 1.39174 -6.2642703 3.7959046 -4.94587 -2.70673 -1.392256 -4.1101227 -0.27578032 0.31434727 -0.3579629 3.223598 -2.1745837 -3.465458 -2.3285894 -2.5894468 2.4833236 0.62847984 1.0893312 2.118815 1.1342077 2.659281 -0.49892634 3.6118753 -1.473612 -0.051831782 0.86641043 -1.6853902 -2.6649568 -0.833101 3.1451247 -0.24048053 -1.7692509 1.9692507 4.324513 0.76343393 1.7964514 2.2535405 -0.3419031 -2.1648862 -0.5719353 -3.8447213 -3.6811614 -0.6085052 -2.347099 0.24717832 1.1536534 1.1868222 -2.3801522 3.2281477 -1.2970227 0.38908648 -0.6283013 0.8921666 0.08230985 3.831172 -2.3720903 -1.1471368 -2.3624542 0.102494754 -2.519457 1.7463789 1.7263801 6.143081 0.26726782 -1.6428816 0.44817966 0.8809382 -1.281229 -0.5785493 2.5766573 0.29565972 2.0605443 0.24440674 -1.1125588 -1.3007314 -1.695728 0.8958074 -0.8703066 1.3213787 -0.64410657 -0.048105136 -6.081968 -0.53154606 -0.75483865 -0.72143054 -3.7174487 -2.9936037 1.8836457 -1.4154629 2.7006745 -3.6127048 0.18075274 0.737566 0.120292604 -4.9639645 -3.671438 -0.4280735 4.6444025 -2.9911876 5.3161874 0.6594508 2.2215228 4.4266753 1.64604 -1.4836295 -5.072662 0.12825766 4.530042 -4.0982985 3.1898422 4.656773 1.6625731 0.8498976 7.041462 -0.5208527 -5.167987 1.9819026 5.334634 1.8773983 -1.601267 -4.866385 2.8087888 3.51863 -1.9429492 0.0806066 0.8227209 4.6208463 7.9503407 -4.4814215 -0.100373045 1.2303123 -4.284606 2.3373656 5.049283 -1.1220946 -9.022729 0.009477839 -0.7384063 0.07480347 4.330826 0.049532086 1.2668257 -4.639511 -1.611318 1.3628987 -1.650744 -5.0619416 3.085397 -5.3989716 5.83266 2.1375513 -1.3284792 -1.0828228 -2.52799 0.35053533 3.2323532 -1.4437349 2.3985834 -2.8687408 3.8909307 0.73658574 -3.0872889 -4.4938545 7.8035097 -0.9943166 -3.0614276 -0.99543595 4.478725 -0.6044191 -5.1875095 2.1994824 -0.10467918 0.77652454 7.1039495 1.3695194 0.05364822 -2.5101032 -5.1381207 0.8890337 2.2242851 0.25911918 -1.3107262 -2.7443547 -0.9930887 -7.148199 2.3629925 0.60966545 0.18644291 0.743589 2.0890281 -0.527902 4.996357 2.966637 -0.92714995 4.818818 0.34520268 0.5763682 4.2913365 0.8669878 -3.6246943 1.6182257 -0.44848245 -1.7642245 0.49199185 -3.223919 -3.4980536 -1.1736361 -7.372925 0.14930063 1.7694614 -2.6864843 -0.24085985 -0.70216703 0.025860682 5.4819784 0.42062414 -1.8504153 -0.39934328 -0.49844784 0.82601506 -0.66696393 1.5477114 0.10142905 2.5813916 -3.2838228 -2.369048 -0.9573889 0.5206323 -2.9844651 0.8532362 1.0410725 -2.430034 2.920526 2.2434797 4.321527 0.45613366 0.58674634 -4.602902 0.8239265 3.8722768 -5.975708 1.8999457 -3.0321884 -0.27928594 -2.4540656 -3.0140233 1.5295359 -3.1552124 -0.016104907 0.7058431 1.3796849 1.9289868 0.8473312 0.2514658 -0.153983 1.9228774 6.9570456 7.3213415 -2.9440374 3.9756434 2.420028 -1.8075744 -2.4538426 -3.7487533 -5.5912523 -4.9741974 3.679858 3.6026716 -3.567451 3.0617716 0.31281662 3.705683 -1.7719023 4.8883877 1.6497934 4.4339075 -3.0528011 0.5753083 -1.8655887 0.2891043 1.025691 2.104289 2.4809203	L-tryptophanate is the L-enantiomer of tryptophanate. It has a role as an animal metabolite and a plant metabolite. It is a tryptophanate and a L-alpha-amino acid anion. It is a conjugate base of a L-tryptophan. It is an enantiomer of a D-tryptophanate.
129011049	-4.258094 5.3877845 0.3685794 -2.6087728 0.3498892 -15.100491 -0.047280207 -0.60041726 5.017804 5.3030987 6.2512207 -3.4750512 -5.779473 9.0723915 5.6342745 -2.7659132 7.583464 -5.924312 -23.87645 11.0652485 -7.3932023 -13.954152 -6.9939413 -5.306356 -10.531086 1.4053583 1.0982342 10.969343 -0.62402993 -7.7767954 3.4101608 -3.6065392 0.12865399 11.373119 18.26384 4.8701844 -5.1775002 13.863926 -0.29267403 2.0813117 -6.9517593 2.3107805 -2.3593116 -2.3132336 -3.7290435 -5.529974 0.30798563 1.3030553 1.0727056 18.818737 9.509617 -3.5530252 11.6755295 1.0737895 13.967069 1.500808 -4.913449 6.646399 -6.5656505 -1.6504108 2.407048 -6.7289824 0.5320555 11.272043 -5.0610604 0.72393036 5.159927 5.53359 5.3264184 -7.458318 -0.75757706 3.6430504 -13.288134 6.4568257 -2.3099754 -4.724411 -18.408504 11.60841 0.9997734 9.146175 -15.834457 -6.274962 -2.7995675 5.3806605 6.4042563 -4.7779346 1.7006823 -1.2515742 11.816612 -4.132327 -4.6197114 4.989854 3.3255177 5.3081856 -3.5614254 -2.9904933 6.2070303 0.14240743 5.5777583 -2.3403654 10.28649 -3.1951292 -10.62029 -1.9633034 4.380153 5.9360585 -0.8257867 -7.8663406 0.88917786 8.0941515 -10.571606 4.074418 -5.069903 -1.2009004 10.560816 -6.4791937 -1.4287357 6.8233275 8.925484 5.9237285 10.9834175 4.5151153 -7.280507 -4.2316403 9.272222 -24.59881 20.06948 5.290953 -11.520551 8.176782 4.938012 -0.0921592 -13.999969 19.13105 15.838981 3.0909708 3.9564664 -2.3739626 16.148903 14.228634 -6.2721577 -1.2209889 -1.968552 4.5544643 18.456327 -10.683404 -7.0185614 17.761847 -13.8201685 0.18700881 7.2856493 3.9733405 -9.249965 5.9645977 -2.1942725 4.878331 15.084268 8.6615505 20.563694 -6.996549 -20.758114 3.1142442 -8.217988 -0.33781427 9.739272 -2.0822036 22.005974 14.208498 -14.90996 0.06234098 10.556335 14.587309 3.684513 0.9651566 -2.9290874 -3.4331708 13.931566 11.974893 -6.6999874 -8.646174 -6.329185 1.7670337 -8.416764 0.21402074 2.4247642 -3.9882257 -3.9548104 -3.5257354 4.9949183 1.7512809 5.558582 7.0574017 4.330106 4.179388 2.1131315 3.0298543 3.790843 0.05778241 5.275339 3.6117654 -3.5446236 -1.7481078 7.16594 15.262292 4.50947 -1.037519 -1.1514866 4.021956 0.72624683 6.026706 -2.4504437 -4.5873146 -3.1260245 -9.076426 -4.5986204 5.4416842 -0.67028207 0.4159683 4.6981106 -4.6270947 -1.8608027 2.8238742 -3.2095437 8.567674 -8.389287 -5.020806 -8.597401 3.4376228 -0.009598244 5.703876 -0.4361188 3.6676672 -1.4388435 -2.6517177 -1.1774279 2.024189 9.211788 -3.4361649 -13.8903885 -4.931031 -2.690484 0.905272 1.9077822 -5.1940084 6.4347734 2.8108149 2.5792036 -6.0447392 -3.627982 -1.3082678 3.9156373 1.3716439 -1.6069617 5.452527 4.556949 4.119285 3.4005563 -13.417677 -3.8903139 3.9600067 -6.631906 -4.817314 -2.6751428 -5.8408732 3.5572498 -3.1663027 4.619036 4.2220917 10.624205 -1.2267411 -1.0103337 -4.8321347 4.1031027 0.6830332 9.799721 8.717978 -0.9316188 -4.2585773 9.673928 4.9476767 -7.9742975 -1.9761761 -1.938257 5.1766987 9.903846 -5.4323406 -2.0620024 -3.7774308 10.700524 3.1601505 6.1273866 -5.3599944 14.985884 -3.8261006 2.4535105 -12.499018 -3.7440028 -2.8980079 5.084261 5.6428547	Alpha-D-Rhap2,3Me24NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an N-formyl-2,3-di-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
126843460	0.39130178 4.1251473 0.24990314 -2.1288471 0.50470227 -3.976408 -4.2778068 1.8739786 -3.0371146 2.7509015 4.444048 -2.2739806 0.9790171 2.419226 2.4135342 -1.9390397 0.41071448 0.3815372 -3.7237399 1.6967295 -3.0126636 -0.9842972 -0.73013175 -3.3258438 -0.92694294 -0.52116454 -0.44147855 3.000957 -1.2835602 -1.9395694 -2.2406626 -1.7227209 1.1759248 -0.118473545 0.3894432 2.7403097 1.2166697 2.0360796 0.19916596 0.8429128 -1.9401108 -1.1959203 1.179198 -1.0229995 -1.5803709 0.1459488 4.194068 -2.186045 -2.0647128 0.32655954 4.2367024 -0.24486066 2.3510392 2.458408 -0.49195164 -1.1990455 -1.413262 -2.2000954 -3.4396002 0.4094344 0.87719345 -0.5556066 -0.5026575 0.55761355 0.80088186 1.8408544 -0.15842114 -0.050506856 -0.2068847 0.47394258 0.19673043 0.53971815 -0.99796283 0.8200442 -1.0353919 -1.5118132 -1.1445211 2.3509912 3.0771842 1.4194736 0.8784497 -2.15023 -0.32441175 -0.1371687 -0.91472054 -1.5830939 0.7071004 -0.75610054 2.999819 0.67462707 0.21621618 -2.226882 0.7472316 -0.16440886 -0.4046316 0.635906 0.12412681 -0.8893961 -3.4548054 0.04561676 -0.7408546 -0.42210492 -2.6104822 -1.9888533 0.4631787 0.6204119 0.807822 -2.1088889 2.7755532 -0.12322736 -2.0837734 -2.0989377 -2.267758 -0.8789226 2.0488875 -1.7103032 -0.3036884 -0.11702999 0.48874366 2.8260648 2.2244532 -0.5331469 -2.2390811 -1.6206082 4.6597824 -3.7600188 1.3211493 3.2907512 0.50548816 -0.06854891 1.4273219 -1.6244705 -3.1925673 0.98336923 1.5773706 2.0704403 -0.36772376 -4.6285486 1.5840884 1.2891741 -0.45592734 0.3589369 0.3265726 2.7087963 5.779795 -3.6220417 0.1571237 2.0821357 -2.5679994 1.2282792 4.240327 -3.2579286 -5.6823716 -0.21771045 -0.2938144 0.5993392 1.495685 0.46138102 0.9592396 -2.2906837 -1.8095565 0.5665708 -2.0032744 -0.9318474 3.102385 -1.2675257 4.7107573 2.3301847 -2.0696979 -2.1281278 0.43771577 0.3156672 3.0362072 -1.3837799 2.5609488 -1.6171248 4.4900355 0.4822252 -3.5464816 -0.5069748 3.7390625 -0.0649533 -3.6287773 -1.6499022 1.8243943 0.97588575 -4.21463 1.6040602 -0.7457214 0.35897553 3.3607955 1.0807741 -0.8387065 -1.6371876 -4.2785797 -0.18330069 2.4476027 -0.06667674 -0.22194743 -0.014827423 -0.87776524 -4.844229 1.8711375 1.7853391 0.33379057 -0.7914003 1.1330647 -1.6459637 3.0448577 2.15419 -1.8292143 4.0930157 0.75174886 0.3076215 2.6048114 -1.3077683 -1.355387 0.45665666 0.21094775 -1.7571125 1.3095747 -2.9459682 -2.6960115 -1.1863099 -3.7888122 -0.071800865 4.7852993 -2.3390214 0.5412341 -2.3843935 0.6845169 4.1962595 1.8871816 0.11681074 -0.36312026 -0.576148 -2.244002 0.0147815095 0.8362285 -0.30246866 0.6819267 -3.0702324 -1.8445265 -0.031849176 0.07128186 -0.944502 2.0384057 0.18857604 -3.1564832 2.8190498 0.17281303 4.26181 2.7798567 -1.3071917 -2.510538 -1.7239403 3.0794642 -3.4986017 0.109355636 -4.1934075 0.42764956 -1.7278585 -2.2947035 0.88841766 -2.9601245 -1.09697 -0.50882006 1.3001868 1.6382647 2.763688 1.0106276 -0.24255015 2.4077652 4.7948337 5.588363 -1.5487796 2.9729865 2.4696355 0.5199654 -0.7779077 -3.9217315 -2.9700518 -3.9830372 3.0671077 3.0129018 -1.0154229 2.4189765 -0.50530577 2.4220436 0.645304 3.1419146 1.877873 2.323455 -1.4483751 2.9749973 -0.543399 0.45594215 0.45427865 1.3394105 1.5719949	1-aci-nitro-2-(phenyl)ethane is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is an aci-nitro compound and a member of benzenes.
136663909	2.97836 13.17553 -7.752936 -6.6450553 -9.336609 -4.9779115 -10.809377 4.5345387 0.058461234 5.3517575 7.8228335 -12.840651 5.6994433 23.915709 4.568107 -7.717456 12.617402 0.08125965 -19.807419 5.8676634 -4.042309 -12.235654 -6.118 -8.149801 -8.788697 1.9199889 0.6079974 16.327408 -5.1112175 -10.24571 -2.4790454 -2.9017189 3.084711 12.461255 8.682534 9.404518 -1.0546149 8.876055 -0.26438653 1.0641845 0.7530832 -1.9504194 3.1696818 -15.152531 -1.6043502 -4.8565903 5.0664654 -5.0977616 1.4844762 5.6626277 10.128072 -7.6589217 7.5469885 12.2011175 3.7048228 2.3095622 -1.089362 -7.639733 -5.8674808 0.6853145 1.6658424 -5.007151 -7.5418034 11.57672 -1.6415644 -0.4901355 2.2112155 11.698061 1.2888806 -1.8610631 4.6724844 1.5902734 -13.173615 -6.8206973 -1.0793151 -4.645934 -10.100834 15.976361 15.020445 16.277313 0.42759973 -8.302083 4.380819 9.163757 -0.07620941 -0.5255278 2.4659781 -1.6549965 12.123243 -9.427427 -8.565914 3.3063967 4.4890532 -2.729591 -3.7030354 11.156081 3.5086794 2.1380904 -2.1180758 -0.2835545 2.1539736 -19.291027 -16.258942 -5.644824 4.9448676 2.4391522 6.145369 -8.90843 -0.36518234 3.865164 -4.2912874 0.22821657 -11.572161 -7.741857 9.905905 -4.195077 2.9971974 -5.0843797 5.282367 12.031646 9.567697 -1.7947223 -9.974691 -4.9930806 9.442962 -16.5305 15.311754 0.75144136 -0.8100989 9.715632 11.41935 -4.6494265 -16.548544 1.7549236 21.146545 5.7916737 3.9296315 1.1446682 18.34255 18.17789 -7.224042 -4.560134 -8.33203 7.694032 9.123216 -11.475434 -5.734061 7.093899 -11.672587 2.7344933 3.1816123 0.19429483 -32.26511 2.7916222 -1.4886007 -5.9425497 12.880197 9.794966 5.6895514 -14.512996 -7.6067595 7.802583 -6.186596 -7.4658837 7.0213814 -6.68616 11.935979 10.595323 -5.7520885 -0.17410526 -2.5075724 2.0099895 6.779687 -1.3727263 0.32281834 -4.64143 7.1777935 7.9281993 2.2131827 5.781714 5.1783 -2.4807475 -9.546048 -7.2657084 5.86403 -10.658377 -16.682318 12.999907 4.663868 2.6924384 13.382944 10.002211 -1.1919627 -2.8641138 -5.092916 -1.3142505 9.025212 -6.912103 2.7257104 -1.2524639 -1.4722534 -10.323203 4.7444744 10.066235 -5.479063 3.2157192 3.8315923 -5.333661 10.057928 6.0747685 -0.2708713 15.725221 7.815629 -3.3710096 11.746615 -1.6235255 0.29259983 3.0366676 1.8951205 2.1557896 4.4868717 -13.712397 -8.007027 4.8277025 -17.977797 -5.3436666 12.235706 -9.093337 4.4139256 -10.588465 5.266189 9.691692 5.149416 -12.956395 4.8997874 1.1178395 6.5018225 -2.3339584 4.657531 -4.166991 3.5833254 -5.844818 -10.073346 -0.58677626 -1.9879513 -8.565456 7.688921 4.2679133 -1.5526456 -1.4378906 9.80742 4.2144475 -0.9136824 2.063228 0.06596681 1.052887 10.391092 -6.7248764 1.0516983 -11.994166 0.5700433 -9.652713 -10.404351 5.2304263 -11.814471 7.6616073 1.8576643 -1.2813106 2.7621212 3.2096035 -1.6101444 1.3381238 7.1240916 14.394892 7.579014 -6.3641114 6.9207397 9.970855 0.9020302 -9.124853 -16.975407 -6.9412546 -8.027959 6.5033865 8.012254 -7.881176 -1.8106091 0.6246377 11.630944 -4.420292 4.2320266 3.0431538 16.513638 -2.7591321 0.5812559 -11.055235 6.753104 2.3869736 2.4552705 10.159906	Epoxypheophorbide a(2-) is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).
5282037	-2.7273562 5.223325 -5.884221 0.73836404 -4.292673 -9.571156 -3.1140008 0.5430585 4.431569 9.933506 4.1737103 -4.3767653 -6.4135346 15.295473 6.1098557 -1.516153 10.837231 -4.0562797 -24.02343 7.8513937 -7.4923882 -18.498304 -9.440273 0.79510796 -7.3170967 2.948881 -2.008758 11.185164 3.3573358 -12.832951 4.5900354 -3.4604862 -2.9158585 10.895621 19.090752 -0.81359833 -5.5090017 11.138008 -6.0477843 -4.3829627 -7.4764414 6.614362 5.3949027 -8.115898 -2.1666918 -6.889156 0.13377151 1.0071436 2.764899 14.866407 9.4782715 -8.251529 13.002337 0.07437293 8.170906 5.1952896 -5.6011963 4.0782146 -6.162371 -0.063803986 4.5719075 -2.7122068 -1.8106018 15.255716 -6.2222824 -1.9186784 7.1327066 8.480554 2.3281922 -5.971779 -6.341307 1.3982522 -14.14362 2.4231374 3.6620545 -6.484068 -9.767895 12.974773 4.5973725 7.7940245 -8.025137 -1.3952345 2.091613 8.837901 5.6056843 -5.933358 8.545497 -5.9501905 12.778086 -8.014339 -1.0796447 4.0142875 -1.4902014 -0.47005466 -6.1626916 3.5772338 1.5473597 5.210249 4.746609 -6.9083424 4.183417 -10.888287 -10.036015 1.4940255 11.115735 6.888854 -1.3813204 -8.533509 -6.057254 6.702841 -11.3020525 0.8288074 -2.2653584 -5.909962 12.265479 -6.895013 1.6107235 4.381355 7.6616116 6.559697 5.689635 3.3760786 -7.8304577 -0.8200206 11.391957 -21.02073 19.099787 4.317365 -8.440683 11.296839 7.828689 1.8892887 -16.62009 13.007946 19.71668 5.269428 8.134838 1.7730199 9.675922 14.406769 -4.9976783 -2.4283814 -4.726322 2.7803216 9.277651 -1.7764332 -5.4132795 10.63647 -12.848856 -1.9854969 2.974934 -1.0257821 -17.277935 5.0837426 -2.2877367 -5.8096776 14.785463 3.8048089 11.585597 -10.500677 -12.289188 3.1201124 -10.3209915 -1.0352558 2.162396 -1.7942015 20.739363 12.689886 -14.953629 -2.9708028 7.1800566 13.360839 4.3112803 3.998453 -4.5534554 -6.181821 4.898632 10.508125 -2.4622724 3.5128846 -7.321769 3.74096 -10.851406 -1.3009167 2.5070286 -8.458595 -6.267747 3.8169906 2.7168026 -0.40420753 5.465169 5.7286744 2.6275442 3.5895267 6.181374 -0.11862382 6.668982 -0.030759268 1.0725118 8.288799 3.1172056 -4.756384 4.121826 12.801188 3.7832026 2.662748 1.1471655 -2.0995035 -0.0577512 4.3944464 2.9296038 0.33918527 1.2730644 -7.429264 1.4853964 5.9916725 2.8615484 2.0015118 -3.7153213 -3.5594132 -0.95358217 -9.080306 -2.092148 4.0648394 -5.442909 -9.382009 -6.552733 -0.20791048 1.8555137 0.4106964 3.6287951 1.7933848 5.3857193 -1.5694003 -2.603504 2.1832786 5.7034807 -3.1976974 -7.581132 -10.472788 -5.6914797 -1.7680959 -4.6179247 1.2413422 -0.6067656 -1.6462206 2.6500742 -0.62395865 -3.7265897 -10.419184 8.891862 1.6527828 -4.837386 9.602538 4.217498 6.207285 6.5397515 -9.42344 -2.3755774 1.6142023 -8.233308 -0.17798263 -8.5777645 -2.1245317 -5.4947405 -1.2130796 3.903158 -2.0468106 8.8226 3.3513327 1.0644308 -7.321777 -0.3351611 1.4461293 9.447848 -0.64652246 -0.97819173 0.48702797 3.1546326 -2.9511008 -11.835172 -4.994181 0.7976034 10.297217 3.9853294 -8.9340105 -8.246355 -2.5252783 12.715694 6.114816 -1.7385587 -7.3718286 17.75673 -1.2518046 -2.901111 -15.860638 3.8994858 -3.86388 0.45791256 7.931731	Pikromycin is a macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a pikromycin(1+).
3657	-0.2562257 1.0735766 -0.5468489 -1.5367062 0.722306 -2.4416413 -0.773618 1.0455579 -1.6579398 1.3376129 1.5903099 -2.076185 0.6441553 -1.9398036 -0.26403552 -1.8269895 0.059744418 -0.9919606 -2.7329478 1.4623957 -1.0879766 -1.1726226 -0.45689934 -1.7415963 -0.073571876 0.45783275 1.3592019 0.8283274 -0.9252404 -1.8851995 -0.48376533 -0.57939017 0.21556455 2.058238 0.86470544 0.998403 -0.7817358 1.0016434 1.4606389 2.1061065 -1.3594496 0.36993793 -1.1968559 0.06325397 -1.9576502 0.19048615 -0.21566954 0.27565873 -1.0980048 1.5352895 1.0432482 0.5152944 0.20879759 0.95640206 0.6023912 0.15584427 0.52117634 -0.0017362204 -0.98808026 -1.0494146 0.5259157 -0.11270957 1.6287742 -0.36887515 -1.8040472 1.4410329 1.0418736 1.0761995 -0.967262 0.4088216 1.174939 1.3500606 -2.6816409 0.03379462 -1.2565595 -0.4669846 -1.413063 -0.67340213 0.6246562 2.204748 -1.5150226 -1.5813493 -2.2415857 1.8842325 1.2333964 -1.2856073 -0.8415049 0.7116614 0.48762923 0.5982524 -0.9973874 0.41174313 -0.9572318 1.9073901 -0.5033606 -0.3373595 0.27770793 -0.94787836 -0.9780407 0.0795143 1.3264722 0.25549194 -1.1154532 -0.5124094 0.55909747 -1.0659434 -0.06445236 -0.3303908 -0.08001917 0.9220956 -1.2355899 -0.5924869 -1.1936795 0.32750016 1.1232709 -0.9800408 1.2655845 1.2270246 -0.08954798 1.4813049 0.4756952 -0.7103406 -0.81809086 -0.34143212 0.025293585 -1.0284427 2.4606996 1.590634 -0.2466304 0.4765358 1.8169081 -0.12039377 -1.2958755 2.081379 0.7924483 -0.71123004 -0.84853154 -0.75230235 2.7303548 0.9363798 0.21413463 -1.3158469 0.5244566 1.0153278 2.278734 -1.6133193 -0.8887395 1.9541365 -1.5149025 -0.08191741 0.874134 0.20593649 -0.5020185 0.06697555 0.07314616 -0.24469763 1.7218261 0.26400164 1.1739125 -1.0825912 -2.245846 -0.58368176 -0.5066467 -0.78723127 1.5426842 -1.4450653 2.9859211 1.3886309 -1.2234538 -0.8894719 -1.1237066 0.80507064 1.4752566 -0.02917058 0.8236532 -0.6455863 1.9278984 1.5889788 -1.4337184 -2.1165733 1.1123973 -1.0229579 -1.3073745 0.42157465 0.9650159 0.25330895 -1.2310404 -0.60934305 0.56851935 0.6681091 2.8544128 1.0483049 0.5140196 -0.44109088 -1.7113256 0.9454151 1.2664851 0.23512161 0.8969065 -0.54088074 -1.3049294 -1.4493892 0.2882743 1.2908949 -0.7599507 -0.6653893 0.84626925 1.2857844 1.1756852 1.2648768 0.08531128 1.0630828 0.14397164 -0.0063375616 1.5029724 0.5169401 -1.4223839 0.04775423 0.36545628 0.055932596 0.2696195 0.26755637 -1.2330346 0.7967792 -1.4482343 0.6916229 -0.15552345 -0.4850121 -1.3566656 0.90359646 -0.7996877 0.7681986 -2.277396 -0.003841505 0.24913886 1.1918002 0.79936767 -0.6331508 -0.051446453 -0.3243091 1.1260948 0.92238724 -0.16693792 -0.2725913 0.004298657 -0.98406184 0.43928966 -0.1977735 -0.29009485 1.1326839 1.5041735 0.37728712 -0.30715862 1.401475 -0.74597293 1.0002724 1.0897821 -1.667658 0.8550676 -0.50604075 0.29405057 -1.6806009 -0.19688034 -0.35339308 0.47283816 0.3239168 1.2103703 2.3082633 1.5869735 -0.20232141 -0.80225384 0.33078283 1.4616909 0.8555397 0.5484448 -0.5951468 0.329539 0.37191534 0.15836185 0.23306149 -0.7375734 -0.8078385 0.23147582 -0.3658885 1.1307946 -0.5709973 0.66865146 0.33638328 0.24153337 -1.2076013 2.3027256 -1.2675345 0.26602775 -0.55125487 0.056458935 -1.375238 0.44587737 0.6388584 1.4251561 0.9127234	Hydroxyurea is a member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has a role as a DNA synthesis inhibitor, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an antineoplastic agent, a genotoxin, an antimetabolite, a teratogenic agent, a radical scavenger, an immunomodulator and an antimitotic. It is a member of ureas and a one-carbon compound.
23421172	0.57704335 7.8438215 -2.2699318 1.3434489 1.6112098 -11.184806 -7.343791 2.8451257 5.434973 3.6542115 5.464316 -6.9682345 -4.694166 9.895194 1.0682684 -4.7125964 1.9762288 -0.87647027 -14.042897 4.748917 -3.9021409 -5.382956 -11.841027 -2.190479 -5.0695763 2.2954032 -2.57373 3.2800543 1.2985932 -5.7640786 2.4235919 -2.430858 3.130613 5.5336647 10.137401 -1.417467 0.21513468 3.4921608 1.5175577 -5.6313944 -4.9795585 1.5763055 1.0244381 1.2105643 -5.5451045 -1.0750988 3.474392 0.5485234 -2.4053266 4.2829337 8.36848 -2.9912024 4.2775283 4.16336 4.5629287 -0.726023 -3.2637563 -1.3586261 -5.0675106 -0.7630574 3.2224598 -3.745062 0.7670319 5.026533 -3.866686 -0.8530635 2.7837465 5.573235 -0.16126892 -2.689282 2.1410792 0.42662528 -3.7036412 0.6695835 -0.7513732 0.69176745 -5.7031446 4.697825 2.1557357 1.3707767 -3.1802385 -6.22314 1.370403 2.6290388 -2.51265 -1.6289499 6.1576076 2.365303 3.2938108 -3.483564 -0.28868783 -2.8410242 1.2553655 -0.7495681 -5.83428 -2.4852326 3.8299487 -1.8083422 -1.0862292 -1.8210094 3.0955615 1.1898283 -9.585982 -0.48007613 5.9343805 1.6952996 4.5697756 1.9040815 1.2113647 2.9075584 -3.34347 -0.26443583 0.6590109 -3.101094 11.492364 -4.301693 -2.113141 -1.2625504 10.232089 6.105955 6.6035385 -0.45709187 -10.092607 -2.590083 6.6477385 -7.98621 11.147782 4.4585633 -2.5679746 6.0855227 -0.83215237 3.9522188 -7.352929 6.3657002 14.697748 1.6375083 6.4006343 0.7868037 7.890334 8.1658745 3.3029666 -3.1354902 5.9452424 5.5329337 10.244489 1.5879498 -2.9456434 11.631649 -8.841781 -1.2785383 6.764204 0.50435364 -9.680097 -1.317853 0.35810515 2.0222936 8.926381 4.766885 4.858675 -4.737215 -5.69382 -2.142809 -7.840113 -2.3514807 3.9115338 -5.648478 16.198883 4.4583826 -6.3302674 -1.9657598 1.8954895 -1.0002478 6.570988 -4.247184 -0.33072135 -1.2423043 7.077669 1.8492095 2.7232344 4.1475005 -4.648752 0.69424343 -4.421942 -2.4094458 2.4122841 -1.814216 0.7830396 -4.230179 5.028293 -4.188316 7.3171406 -1.6025473 -1.8730359 2.743212 -4.6899824 4.391006 0.4465211 -3.0343018 1.2745134 0.035770178 0.46374705 -3.4240088 1.655791 8.397182 5.1973276 -0.62986684 2.6825192 -4.6063967 4.320497 2.918465 1.2883146 0.6144833 -1.4994202 1.3574567 -1.7967643 5.242014 1.9684886 3.9090953 1.101778 -4.819217 -0.57236624 -12.843298 -3.0309181 2.1778083 -4.022272 -5.2317195 -3.9544415 -6.1127596 0.931519 -1.8368402 1.0683894 2.4143963 1.8830342 5.693672 -1.7231405 -0.8985617 4.4374647 0.9865104 -3.1601372 -2.3406165 2.8623643 -8.965884 -7.999638 -0.38737583 2.3341055 -1.8319349 4.6753473 -2.7300797 -3.6636295 -2.6709266 8.290178 4.058081 2.0389943 4.3700957 3.65257 6.315656 2.0047305 -9.276027 -5.751099 -2.532917 -3.1724682 -1.5811371 -1.1216923 2.5972211 -1.3537083 -4.193324 0.9901985 2.0123942 4.5183716 1.8144206 1.1474738 1.6043866 4.4268928 1.4682204 11.664295 4.525017 6.686967 -1.4600939 -2.0427613 3.4655616 0.2965289 -5.5026965 -1.566938 1.8260347 4.5702543 -5.918257 -5.734748 -5.76174 3.621838 0.08440164 2.40663 -1.8216225 10.400181 -2.9376254 3.026739 -7.0840626 -0.102268875 -2.622859 1.302674 1.5084964	2',3'-cyclic CMP(1-) is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic CMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic CMP.
177341	5.7203074 5.53717 -1.348649 -3.6913412 -5.2183776 -7.6933784 -5.6229396 -1.0925181 3.2028463 6.7428036 11.068819 -8.80473 -3.9152942 13.829301 4.9545665 -0.01604717 16.395166 -1.6364049 -13.166898 5.971347 -3.015719 -13.805083 -5.735452 -0.5833887 -6.891267 2.4299505 -1.5606403 16.116095 -0.122651525 -8.26702 3.2172024 -0.027594728 0.37054276 8.788606 10.523267 1.4989339 -0.85723877 5.621123 -3.4308465 -1.6086096 -7.60255 6.2939553 12.179546 -7.155953 -1.0696266 -3.3320377 3.3717499 -1.4884768 -0.857728 6.818342 7.5665994 -6.7284102 6.508139 2.1643758 2.8784864 10.053688 -3.4719532 5.891725 -2.6886988 -0.88742495 8.004965 -7.42307 -4.2100906 13.969298 -4.9372044 -5.500372 3.9598606 5.521373 1.532753 -3.6118577 -6.181385 1.5441883 -8.602193 -0.22693287 4.7202206 -5.165732 -5.184773 12.806268 6.873848 7.9562116 -2.4003048 -3.7094178 -1.9661856 8.600992 2.5416136 -6.1623926 2.4140544 -7.186266 12.919432 -3.5986748 4.3413687 -3.665648 -4.435349 2.558941 0.06743542 5.820643 1.7021078 4.757507 -6.824913 -5.1629686 1.1113312 -12.766731 -8.67418 -0.020318955 8.939823 7.6275954 -6.2102947 -11.871241 -2.8823757 9.729023 -8.703985 4.0777783 2.7425895 -1.6933348 11.836253 -7.64075 1.0336169 -0.58761877 6.8718867 9.987945 4.3432217 3.053853 -3.855095 -2.32106 12.7989855 -14.628933 11.407669 4.594985 -5.104101 9.412366 1.3866198 2.5057476 -12.934385 4.9650865 12.562854 6.917673 2.5152478 1.897403 9.799422 11.539724 -6.979717 -1.1447814 -0.24410602 3.5819876 5.274332 -8.368334 -9.350276 6.1062293 -7.068129 0.089204445 -1.4803339 -2.3115788 -11.21235 4.2919297 4.2176003 -0.8736279 7.015046 3.9335985 8.785372 -8.671159 -7.7143245 1.3243161 -5.087581 -4.230851 -8.26678 -0.17808187 15.4595375 6.1006637 -10.664482 -6.20641 3.0817943 8.866408 2.3974962 1.7196287 -3.5514755 -3.1561644 0.17062232 8.890135 -3.5834842 3.1193755 -2.341422 3.0923035 -10.777638 -0.32696128 4.917977 -0.3890387 -8.716822 2.4999075 2.4715843 3.0060034 8.738388 2.825097 3.3140035 -6.2546363 3.271693 -0.028829932 9.730652 -1.2891233 1.6709714 3.700593 3.703049 0.3191912 4.894851 10.473632 3.6060145 4.28236 6.484958 -0.27854025 5.0507793 6.7377334 -0.47317815 1.6770704 -5.45823 -8.392016 3.8925896 3.551734 -0.4325421 -0.8194221 1.0311435 1.1463763 7.557565 -8.60568 -7.292485 -0.26728034 -2.0673406 -9.220237 -0.9010193 1.8416133 3.1238847 4.8164997 3.5693028 5.5815973 3.1978755 -3.24861 -0.22614795 3.3559659 3.7989194 0.55570424 -4.659885 -10.386335 -4.8831263 -0.96402586 -8.463513 3.5337777 -6.3973694 -3.9431076 0.7894722 6.227469 -6.1847916 -5.7064714 2.5734766 4.303744 -1.9072449 0.43267378 0.09287115 9.186307 6.163668 -5.0335665 1.7201267 -2.762786 -9.06258 -0.13995638 -6.389382 1.496933 -6.505011 -5.303656 2.1465962 -0.47261557 6.3315587 -1.4769393 2.1845744 -4.2470512 -1.4567338 12.719407 10.754246 -1.4213312 -0.7951624 2.994203 -3.3906863 -4.519803 -14.114395 -5.771706 -2.1782649 4.249748 1.3864458 -7.0759335 -9.016545 -1.1647117 12.339161 3.5011988 6.07602 -2.9286077 17.724472 2.0637457 -4.46208 -15.96171 2.7268276 -4.4436064 3.9732127 10.427249	Tolypodiol is a diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, a diol, a secondary alcohol, a polycyclic ether, an oxacycle, an organic heteropentacyclic compound and a methyl ester.
766948	3.420588 6.5956187 -4.588803 -2.256977 -0.28382587 -2.4238634 -7.549207 1.2733104 -3.9437943 1.2781785 4.06649 -3.5449917 0.9499664 6.730124 -0.40489686 -1.5255554 6.5646667 1.8773123 -7.4312496 5.770973 -2.8882232 -0.0004671216 -2.2863142 -4.8449583 -1.6089836 -1.151427 0.15138513 5.6520433 0.3178224 -3.4483733 0.6272744 0.44583938 2.8105817 5.744237 3.628112 1.3832103 4.2387104 1.0347162 0.88059914 -1.9293463 -4.1288967 1.2575985 3.2439873 -3.1346946 -2.8746157 -1.7804544 6.216564 -5.1098676 -2.4874554 0.2037903 6.312579 1.6933153 1.1956962 3.5846567 -4.267708 1.2658832 -0.23193309 -3.4285133 -3.9503272 -1.7085572 0.61162144 -0.88810253 -1.0270711 3.135651 -0.9907032 4.0530825 0.5539125 2.047789 -1.3669751 2.4913445 0.54761255 4.0852284 -2.176228 -2.4417574 -2.9671543 -1.0581056 -2.8020508 6.1778436 8.436525 7.3453784 -0.43568516 -4.5904627 -1.6293818 6.4310007 0.16524497 -3.8928316 0.40974414 -2.8047297 11.420202 -2.534607 -2.8685853 -8.043148 -3.3356767 2.2226532 -0.6378355 4.10756 0.9844898 -3.3737764 -5.766827 2.514964 2.7721572 -7.066393 -5.136946 -2.7122312 2.323565 1.9880406 -0.8734873 -2.5673153 -2.1214786 3.5330746 -2.6191132 -1.5800948 -1.3672109 -2.1412692 4.577982 -4.2471156 1.3163874 1.8607324 1.2671096 6.752903 2.1997705 -4.3887134 -3.4402802 -0.876404 7.0112777 -5.18393 8.486203 4.286195 0.29402792 3.9545195 5.629355 -0.42257044 -10.8969 4.7888746 8.780924 1.7593912 -0.5992794 -4.374897 1.0423235 5.644696 -0.8180169 0.065368176 2.1574645 4.4954076 4.789346 -5.2784705 -5.8740945 5.3113174 -5.1778307 1.4108425 3.4064393 -4.267245 -5.703565 2.9169116 -1.3790476 -2.9333193 3.3021593 0.9383431 -1.3954599 -5.8384485 -0.79971814 -1.3044211 -5.81537 -1.153562 -0.014546573 -6.5987678 9.251866 3.3466063 -0.35468775 -3.9202788 -5.187241 -1.7448001 7.8166175 -2.6439335 3.6631308 -3.4208255 1.7263631 -0.22988853 -5.444119 0.9037014 7.60046 0.037252903 -2.7021577 -1.0407284 4.5683117 0.06956043 -5.232518 2.2018888 -1.5740092 1.5559676 9.437132 -0.22222814 1.3192775 -4.3264084 -5.0399065 -2.9423258 2.6963458 -1.1288608 0.010410789 -0.21618187 4.6637197 -5.4067926 2.3086505 1.8314962 1.0114994 2.1765997 0.13963938 -1.7247217 3.8668323 3.283132 -1.3836036 6.3629894 2.1125684 2.483781 8.904941 2.6421113 -2.9192152 0.9191267 -2.1523392 1.38865 5.785216 -5.4997387 -5.031384 -4.578199 -4.76515 0.78922135 4.2698007 -4.4795985 0.76564324 -0.9931872 -0.090862416 6.23476 1.7424755 -1.0087192 -1.0252081 3.391745 -3.5558057 1.8945558 1.9080333 -1.6322128 1.2594405 -7.42037 -4.990253 2.4200325 -3.2636962 -1.4696572 6.0371532 2.1066027 -4.560311 2.7928848 2.3821373 5.772347 7.907053 -0.35116556 -5.620207 1.4428488 5.190647 -5.2122016 4.152718 -7.4476295 -4.5392613 -0.43245995 -4.929613 1.7690469 -6.533802 -3.795459 -0.018010259 1.6792295 3.5946057 3.6463933 3.573751 -0.22395732 2.4677386 11.28715 9.294671 -6.8578997 1.2967829 5.24257 -3.0047953 -3.2030692 -9.418796 -6.7838917 -7.1962123 5.022273 2.0195625 -2.981191 1.0755332 -2.9446764 2.4504297 -0.3192335 3.5901194 0.8733855 5.834983 -1.3157544 1.4739816 -7.3073983 1.8782727 2.7237718 0.22776765 4.5760927	N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.
11615187	-0.25649062 1.8516752 -0.4375455 0.1807913 -1.8195102 -4.9070005 0.1629985 -0.79288036 1.7324711 0.85366976 -1.0737909 -1.0729852 -1.9988976 0.993994 0.032233894 1.6753327 2.3258274 -0.4807214 -4.438012 3.5442693 -2.3432467 -3.5434268 -1.4845865 -2.779819 -1.9951193 1.4599022 0.62935144 1.4132243 -0.16111398 -0.11577612 -0.10249001 0.23566851 2.0737948 3.5697231 4.159639 0.94563055 -1.3983499 1.4552662 0.21362014 1.1515265 -2.9476826 1.4531444 0.058105215 0.60153884 -0.5599406 0.30125743 -0.044238225 1.5779703 -0.77141625 3.9563327 1.2803371 -0.7985844 1.6340545 0.8368899 2.460429 1.1072013 -0.30759495 2.5399046 -1.0886254 -0.29799944 0.9658451 -1.3855646 0.60041505 2.8527923 -2.6375868 -0.80273235 0.5666494 2.5135112 -0.2250651 -2.2324562 0.42508537 3.4550824 -3.1634736 -1.215344 0.75880146 -3.0283725 -3.699653 2.829903 1.4896256 1.5346031 -1.7176795 -3.3177192 -0.8539632 2.1726613 2.198966 -1.676543 1.105466 0.7618208 2.0747206 -0.90730757 -0.021336943 -0.46995002 -0.6638644 2.1951063 -0.9435017 0.67771816 0.5726415 -0.1735625 -0.95338976 -1.8864576 2.3541632 -1.7710361 -3.603186 -1.1514308 3.8509736 0.11897603 -1.871988 0.08042997 -0.8563277 1.9733459 -1.1425194 -0.35067642 0.42165828 -0.38764697 3.6439264 -4.2473507 0.040255114 2.4123087 2.452569 2.0439827 1.250963 0.18181306 -3.604929 -2.1808643 2.466436 -3.8970401 4.763149 2.309995 -3.3061392 2.2293427 0.50390273 0.8926842 -4.6203485 3.2199986 6.7473283 1.1098063 1.9451115 -0.32154378 4.9456196 3.7315087 -1.8572216 -0.8989095 1.0736028 2.2297494 4.666671 -2.0788813 -2.5976565 4.033032 -2.3603666 1.8037047 1.2413576 1.2489403 -3.1691215 -0.061446205 0.5127919 0.48296756 6.413418 1.4838951 4.1321044 -2.8779945 -5.4961014 0.2504515 -2.7096617 0.19212386 -0.60804063 -2.1478882 7.5422163 2.5337446 -2.710935 -0.8599291 0.4032148 2.1472545 2.6419132 -0.35477304 -0.006023526 0.16856913 2.8432333 4.333591 -0.9448279 1.1901498 -1.0488343 -0.68659544 -3.9712815 0.3797949 1.9619298 -1.9321747 0.60363317 -1.7979302 0.9649406 -0.15415367 3.807662 2.382289 1.7285023 -0.33857852 -1.0008792 2.5110471 2.4810536 0.73781157 0.32347804 0.057055857 0.24027678 -0.29263672 2.2759316 3.2355196 0.27296302 0.53885144 0.7372691 0.45370758 -0.09010181 2.4474263 1.9276794 0.85927933 -0.8298096 -0.48628882 2.4421594 2.1286457 -1.0304611 -1.7213259 0.45214912 -1.1651647 0.7419401 -1.4483988 -1.2204556 1.9623712 -2.2149236 -3.1686199 -2.0853364 0.8219251 -0.17317423 0.30982476 0.3085466 0.5974885 0.08169909 0.8129694 -0.48166057 0.7202999 2.4496763 0.732046 -1.9967023 -1.4237244 -0.5498609 -1.8653613 -2.0381634 1.0251479 0.88244987 -0.94900024 0.29937965 0.36144873 -0.9640089 -0.9157124 3.2693706 1.0600297 -2.657018 2.081202 1.0533168 2.2333272 2.1925442 -4.942817 -0.3356672 0.7188955 -3.2183638 -1.3581998 -0.8883487 0.3800927 -2.0685186 -0.9147345 2.4473002 -0.028053582 3.2606897 -0.00475426 -0.22698197 0.99874014 0.19816998 1.1938355 3.2397835 1.9441233 -0.68949986 -2.2243824 -0.53643304 0.1358842 -1.3841674 -1.1910514 0.6717185 -0.5792902 1.4060453 -3.5048432 -1.6451471 -0.62395364 3.2018795 0.27650666 2.0133686 -4.0053625 5.18296 -0.8141792 -0.7295468 -4.5817213 0.5385626 -2.3966682 3.166637 1.6555129	(3S,4S)-3,4-dihydroxy-L-proline is a L-proline derivative that is L-proline substituted by hydroxy groups at positions 3 and 4 (the 3S,4S diastereoisomer). It is a dihydroxyproline, a dihydroxypyrrolidine, a pyrrolidinemonocarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
203443	0.48763222 4.165466 -0.9870744 0.9919562 0.1826381 -6.8965044 -1.828162 -0.922663 2.5838249 2.0933468 -1.0144767 -2.7960472 -4.5694146 2.6898437 0.2858284 1.5954487 2.3966694 -2.5449796 -9.476494 4.5109386 -2.1294208 -5.895955 -3.6450481 -1.1122088 -3.7925205 2.7314298 -0.25704896 2.1158557 0.873095 -1.528855 1.1268524 0.032462 1.7095532 4.6968465 7.5735946 -1.1929041 -3.535375 2.628144 0.026118428 -0.23190269 -5.0571604 1.1468502 0.57420623 1.4554856 -1.9348197 0.06527349 -0.8068548 2.1645749 -1.1982309 7.2563696 1.8736807 -1.9664638 3.0506303 -0.7648554 4.3362026 0.80251515 -1.9624171 3.614141 -1.9470923 -2.1007607 1.3605648 -2.4887156 1.3450549 3.7392375 -3.0537724 -0.54475075 1.1089841 3.1496978 -2.1825094 -1.8310404 0.64416265 3.360581 -4.5053205 -0.008789003 0.5808914 -2.5394723 -4.615964 4.725031 1.1460851 1.5805702 -3.905686 -3.3028765 -1.6066426 2.7915587 1.5590943 -2.032229 3.1361015 -0.645917 4.261984 -1.9425932 0.091726005 -1.083024 -1.742358 1.2417068 -1.4091536 -0.6150122 2.113577 0.26480588 -0.24487856 -1.4628344 4.7240744 -0.61897385 -4.821553 0.29849836 5.501611 0.48824492 -0.113058984 0.8729862 -0.14426449 1.4023006 -3.0419254 1.2368546 1.9470236 -0.29976398 6.992413 -4.804096 0.26443207 2.4482784 3.582855 3.0665758 2.0912023 -0.17783062 -6.2636175 -0.3439033 1.2569335 -5.354422 6.6844974 2.5122998 -5.893363 2.3538127 1.3369341 1.6401105 -4.101465 5.1388283 8.589513 0.29708046 2.684133 -1.270026 3.9877698 4.015476 -1.0932667 -0.19457749 1.3422191 0.7264994 6.7601066 -0.11983827 -4.339761 7.132325 -4.940546 1.4974018 4.072989 1.75071 -2.0106153 0.60098267 -0.6041208 2.4591932 8.131539 2.792476 4.7337546 -2.3209667 -5.64552 -0.5257287 -3.2477188 0.272506 0.49151063 -1.6443559 10.0671425 2.506925 -2.8585587 -1.5997181 2.154553 3.0705912 2.976436 -1.377126 0.23088676 1.0754361 2.8244107 3.7845726 -0.6133195 -0.19410583 -4.5901866 0.39284948 -3.4012635 -1.343858 1.4332279 -1.3390301 2.7547398 -5.185995 2.2226384 -0.54579955 2.360948 1.8034841 0.7982114 1.3451533 -1.0914488 3.766654 0.18667597 0.80698705 0.82059914 0.61282647 0.66080606 -1.5636826 2.6887603 2.9259286 2.8196833 0.18248427 -0.72040856 0.43442646 0.61619556 2.816017 1.3474166 0.73067003 -2.7042015 -0.34281397 -1.1837982 3.4429526 0.22817436 0.27732348 0.5443073 -2.4134662 -0.10738604 -2.810749 0.556888 3.9105413 -1.5364255 -5.0509634 -4.90065 -1.5953848 1.1489754 1.6496649 0.37442833 0.64166915 1.0540457 2.8199563 -1.2030866 1.7646675 4.1562934 0.2675413 -2.334783 -1.6794487 -2.3995268 -2.1537318 -1.0346928 1.1800077 1.6748083 0.03379816 -0.6910791 -1.776605 -0.2581537 -1.4438474 1.062118 0.5762465 -2.2677543 3.7843735 3.1795244 4.056218 0.075625286 -6.8146996 -0.46478295 1.751309 -2.9318767 -0.55985445 -0.0935376 -0.7833092 1.2822448 -1.692307 3.8337708 2.0536892 3.1785722 0.5688159 -0.6482349 0.77082324 -0.41970038 -1.1826941 4.650439 3.6582422 0.10845889 -3.21738 1.8662974 2.0128334 1.5679165 -3.4540775 1.9667255 -0.2967952 2.1975207 -4.8192573 -2.4502096 -0.71722627 2.3788807 1.010769 0.56648445 -4.4704595 6.2630777 -0.353267 0.42240256 -6.021622 0.8429061 -1.2592193 1.4129094 1.0014715	2-deoxystreptamine is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen. It has a role as an antibacterial agent. It derives from a streptamine. It is a conjugate base of a 2-deoxystreptamine(1+).
442387	3.8692172 0.4106604 0.06748657 -1.6250596 -6.9095325 -1.0232747 -2.422469 -0.22285873 2.5313387 5.6900826 6.490938 -1.619889 0.13414966 5.4740863 2.8697653 -1.7721343 10.216693 -1.1196716 -7.4424562 2.6257117 -1.8286953 -7.4926295 -5.06576 -0.1745024 -6.3481073 -1.3411616 -0.48747644 10.22562 -0.45004323 -5.299944 2.1266115 -0.018049192 0.2602639 5.802389 6.864283 0.05816868 2.0145988 3.7568433 -0.46085227 -1.80545 -2.8078265 5.0773344 7.8690033 -5.3481894 -0.5654912 -2.1748195 2.0738728 -1.84998 -2.3790324 3.2632506 6.1732926 -4.4294453 4.190368 0.77479064 2.1984398 8.114843 -1.543335 2.7320912 -1.792954 -1.0519432 7.0602136 -5.3977876 -0.9007199 10.671986 -2.8204815 -1.735641 3.8028336 1.6028693 2.1955702 -1.2264254 -4.778105 1.1693364 -6.606225 1.2293046 2.780074 0.23302214 -1.9484892 6.4133945 3.1002095 3.9628785 -3.241455 0.4014382 1.4316705 6.536346 2.2839754 -5.4240236 2.890082 -3.8948362 7.7890034 -2.3497844 1.9155376 -1.4578187 -1.6401385 1.373693 -1.3445152 4.0016365 1.8676232 2.4207284 -2.4709532 -2.3519764 1.8468089 -5.377654 -1.7377293 -0.1256577 3.3258417 3.4713228 -2.9987986 -5.539828 -1.421683 7.5575833 -4.2556324 1.0944408 -0.98228896 -2.0951474 4.565601 -1.6090151 -0.109510325 -0.43739 4.3767433 5.223353 -0.58804363 1.7540681 -0.43400857 -0.6882539 4.2521324 -9.19003 6.580448 3.6846209 -1.1130121 7.7891665 1.2000809 0.1037112 -8.681673 4.095763 6.460301 2.8323145 1.4383726 2.9832306 7.2972713 5.403516 -3.3212628 -1.1330487 0.031261414 3.1284165 3.0288835 -8.908938 -5.4645276 4.191228 -3.3906798 -0.9361135 -3.355493 -1.9598254 -5.8171864 3.414156 2.3999407 0.12918319 0.9981122 3.6037993 5.058894 -3.4267523 -3.220055 0.46290728 -3.3946176 -3.2268062 -5.4989705 0.17342708 9.741743 6.0600376 -7.684323 -2.4336345 2.7347548 6.013985 0.36667174 0.99142057 -1.3407845 -3.150335 1.7649107 5.3730145 -2.1927142 1.3531051 -0.8964691 0.7078249 -5.5571384 0.8006513 1.8243545 0.9381041 -6.545026 3.902733 0.3751072 0.5406476 4.661618 2.1068945 1.5075722 -3.165828 6.0425596 0.4730572 5.4293566 -2.3360755 2.2650387 2.669542 0.28300816 1.4440576 1.6024932 5.909701 -0.13023344 1.8831111 3.6851363 -1.071352 2.3372428 3.5405364 1.0682683 0.16952142 -2.6389425 -4.4971476 3.183244 2.0567663 -0.9761423 0.49119043 1.3974557 4.588345 4.8213434 -4.76743 -3.2515476 -0.862224 -2.975984 -3.4928126 -0.4799742 1.5826712 2.8366501 3.9707189 1.4566524 4.440097 3.085718 -2.5856013 1.3856331 2.5854108 0.63795084 0.90874064 -3.628405 -7.429637 -0.29227632 1.1615872 -3.7403345 1.1897838 -4.1144543 -1.998394 0.60758376 2.2104433 -5.977798 -4.368758 1.4061745 3.1196623 2.688899 1.6502465 -1.3251759 4.503897 1.4296126 -2.6173937 1.165913 -0.7702058 -5.256861 2.1349757 -3.8440056 -0.4327447 -3.4680293 -3.783807 -0.2182344 -0.9253566 4.058796 -0.63930565 0.58191043 -2.5320268 -1.2518827 6.4890337 6.5263367 -4.301664 -1.7785742 3.8753972 -2.8127666 -1.899279 -8.602363 -2.4354944 -4.4924417 3.465243 1.3412172 -3.9488716 -6.8863072 -0.7701894 6.058664 3.7604222 5.945085 -0.70817506 10.265458 -0.67793185 -1.9488153 -9.569071 1.570254 0.39905974 1.0830247 4.180651	Phytuberin is a sesquiterpenoid commonly found in potatoes. It has a role as a plant metabolite. It is a sesquiterpenoid, an acetate ester, an organic heterotricyclic compound and a cyclic ether.
440979	-0.06677765 2.3083754 -0.73590624 -3.5048003 -1.2475804 -4.129169 0.23784135 1.8899426 -2.6545165 0.28978467 2.6746154 -5.2798295 0.8626368 -0.41742885 -0.98431665 -1.607177 -0.56251216 -0.8104799 -4.122444 2.143846 -4.050662 -3.1229358 -0.735362 -4.336602 -1.9798825 0.31083143 1.464992 2.4103231 -2.207386 -4.187924 0.16998859 -2.0009282 0.04053323 4.6287656 2.4600706 3.6176462 -0.4635437 2.6511414 0.124655485 4.889552 -1.9224449 -0.31748164 -0.6560619 -1.3493136 -4.8070803 -0.15963607 0.6763539 0.97411036 -0.4970705 3.6760423 3.2495983 1.4151788 -0.00077727437 2.7022557 2.6906614 0.076642916 1.8296233 0.8424002 -0.25128582 -1.2969006 -0.61346996 -3.8724983 3.3949263 5.235702 -2.5671058 2.6893744 2.7395997 0.86070603 0.85427046 0.30932292 0.95113325 2.4030995 -3.9465222 0.033958465 -1.9747355 -0.7081146 -2.6267238 1.0981231 0.06394218 2.8962405 -3.787465 -1.3732271 -0.98188436 4.0685678 1.6990844 -3.7075593 -1.1807839 2.114495 4.1234503 0.017463535 -0.35689557 -0.037675872 -0.4474473 2.4003572 -0.2056055 2.1515102 0.16216333 -0.52400583 -1.5759313 0.7243277 1.0520681 0.5653819 -2.7703857 -1.9146951 -1.1700414 -0.40120515 -2.6577601 0.4787451 -1.7492192 2.7301302 -2.3585284 -2.7272413 -3.014867 -0.2192441 -0.56773174 -1.4511185 1.099147 3.7544577 1.6905032 3.422398 1.5961896 1.1389005 -1.7679467 -0.94187164 0.970075 -3.0694041 5.4714584 5.43083 -1.6210625 0.6146595 4.9388785 0.74150527 -4.3585477 3.0771396 3.5474334 -0.21554063 -1.2323502 0.29971617 7.5851197 -0.3402262 -1.6898795 -0.5489169 -0.13470021 2.6436298 4.9094043 -6.0260863 -1.9874327 2.3348796 -2.0918467 1.1022525 0.07204236 -1.2055506 -4.002102 2.2529101 0.5873371 -0.25342947 3.876945 2.2573695 3.647359 -1.1587393 -4.853436 0.48352537 -1.6849476 -3.310816 0.36616933 -3.2418776 5.9882736 2.9038363 -2.8735907 0.30260104 -0.18754064 3.7106001 0.92235035 1.7643936 -1.2290692 -1.5308601 6.527934 5.2697062 -5.6333485 -6.2791095 3.1365428 -1.735071 -3.6334116 2.6242342 3.7697144 2.169821 -1.7953287 0.7204672 1.9285775 3.1373236 3.5723634 4.074862 1.5003183 -2.43714 -0.32420486 -0.30733764 2.0735433 1.5650635 1.0496387 -0.79074985 -2.5763261 -0.31873217 0.9482488 3.3558857 -1.2524784 -0.93920225 2.6634173 0.6719556 2.326785 2.4375978 0.1555293 -0.49106935 0.31354338 -0.96563345 2.2567422 1.0741298 -3.7210171 -1.0563823 3.007759 -0.37385875 -1.1237187 1.7451406 -3.3951223 2.45328 -6.0077324 0.44189048 -2.372244 2.4633803 -3.1407976 2.4393847 1.0210115 1.8420228 -3.7425325 -1.6558979 1.7573717 0.80751336 2.5098772 0.03532737 -2.022135 0.001194194 0.04088977 0.94461346 0.06447295 0.12119633 1.1379442 -2.2926683 -0.0063559934 -1.3095641 -3.2887943 0.34377787 4.0320306 1.7573593 -0.859465 2.1035428 -1.341967 -0.671483 3.362008 -1.2785865 0.45959014 0.3861112 1.1232368 -2.3363638 -1.289378 -0.7135769 0.58716565 1.2921395 2.5957396 0.04667513 3.0479703 -1.9331595 -0.4078071 -1.3382201 1.4980241 2.5263033 3.472931 -0.23996921 -0.6698842 -0.06801917 -0.5400745 -1.3107324 -3.8699524 0.21452644 0.5425348 1.8446219 4.1012073 0.07289772 0.53329176 -0.622693 2.1499507 0.18542288 5.675226 -1.429153 3.9058986 -3.3852882 -1.770896 -4.469356 -1.0834677 -0.6681823 2.7027073 1.767214	(2S)-2-[(R)-1-carboxyethylamino]pentanoic acid is the (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate and a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.
5242389	0.52840304 0.63048446 2.5491858 -3.5863345 0.21055448 -3.8711638 -0.7044461 2.6588688 -1.6258211 2.1013672 4.0298314 -3.6187854 -0.2472108 -2.31652 -1.9469249 -2.341351 -3.979097 1.2979622 -1.6257534 -0.39570615 -5.0951357 -2.8123121 -3.7020512 -4.477345 -0.16667713 3.4095447 1.1125697 1.3643351 -1.198476 -2.1685324 -0.4654289 -4.6599727 -0.5584616 1.8184285 2.6979687 1.3077178 -1.0919024 3.3666952 0.7704398 3.6034777 -1.7724453 -5.920148 -0.78685796 -0.15715358 -2.9797559 1.6169108 0.340715 1.5232701 -2.1670067 3.099152 4.9306054 -0.15972517 2.8620026 2.0623026 2.0763717 -2.2126653 1.9777528 -0.9248682 -1.3405334 0.30379224 0.24755168 -1.9919008 1.1373703 2.385742 -0.23026927 1.6448605 0.39340246 -1.1178976 1.5778968 -0.7078215 0.17964426 1.2707596 -1.8025799 -0.12491358 -2.5079317 0.27222428 -1.8614355 0.49065307 -0.58659214 2.7486875 -2.8052578 -2.398859 0.00637231 1.7454023 1.0992938 -2.03323 2.620648 3.3554165 1.0072682 2.2876122 0.37453675 2.2745616 -0.14053097 -0.45884806 -3.0290565 0.42069733 0.1400425 0.06854047 -0.60947484 0.31067997 1.4460554 1.9022608 -2.1981559 -1.8367661 -1.8016425 -0.13953957 0.8666532 -1.2771673 0.8470968 1.9385117 -1.8720365 -1.1926038 -2.0340183 1.3104469 3.1863632 -0.5752443 0.95732236 -0.5062142 3.3704104 1.7513785 4.651576 0.0064738467 -3.9240668 -1.2066067 0.08791199 -4.209293 3.4574783 4.5085335 0.57052743 -0.03420587 4.070385 -0.6503798 -1.7481098 1.0317382 1.2367597 0.28249758 1.8098319 -0.39028865 5.6795015 -1.3165815 -1.3943149 -0.13669017 2.3836913 4.3221164 4.0016756 -3.2145002 0.9717294 3.5829105 -1.8048346 1.167892 0.553686 2.1220264 -3.9513385 -1.2818221 0.6710862 0.79095703 3.7617915 2.277819 3.1083765 0.971585 -3.5046632 1.6245141 -0.9601156 -3.4977732 1.9769464 -3.5247536 2.2699971 1.747988 -3.6718774 3.7534962 1.1018728 3.255165 -0.5471431 -1.4784724 0.7873227 -1.6628026 4.728005 1.6736945 -2.4873862 -6.5140905 3.2547128 1.3140681 -1.6628119 0.33076656 1.4934716 -0.27320898 -1.771735 0.50209737 2.6663146 3.5543697 2.963295 6.524723 -1.7080466 -0.7755792 -4.3932195 1.4133195 -0.9262704 2.2376177 2.1647263 0.697726 -4.357011 0.25254548 1.2710277 2.0795324 -0.14033532 -1.7027593 1.4048188 0.682024 0.9721299 2.2422068 -1.7459408 -0.6109945 -0.055284016 -1.8975652 -0.03120257 -0.3971072 -3.1178613 -0.7345241 2.532879 -0.5088794 0.20307499 2.6248343 -1.3339999 1.2792467 -5.380638 -0.781551 -1.6604782 -0.7171155 -3.4530315 3.350934 -1.5295025 2.2504528 -2.4822783 -1.0168095 2.665057 -0.988268 3.8279412 -0.3041698 0.33589953 2.2292175 2.2245307 0.30566952 -0.36596024 -1.4766297 1.5280093 -1.4661198 -1.7282935 1.5280814 -3.4606164 2.8793204 2.8112156 0.8315902 0.17023878 2.491428 -0.13571477 -0.5301662 1.9857208 -5.720151 1.3407907 -0.5415394 1.3562412 -1.2777888 1.3035862 -1.1826379 1.9565777 1.135516 1.4192381 -0.3221313 4.977619 -0.20489764 -2.12978 0.66883737 1.6948739 1.8283358 3.4720614 0.16682735 1.1290843 -0.7190359 -1.3109415 -1.7383324 -1.1010575 -1.2200006 -3.5055754 -1.4041612 4.346053 -0.01664859 -0.6527947 0.48556626 2.5266948 0.82032394 5.3618054 1.4833555 1.8355298 -2.1866143 0.099226326 -3.6283133 -0.166351 -0.5039818 3.2442718 1.2775186	Lysinium(1+) is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate base of a lysinium(2+). It is a conjugate acid of a lysine.
49791995	4.2228713 12.8073435 1.308629 0.171958 2.6407936 -19.751604 -1.987941 6.7702336 10.280939 6.401186 6.0866585 -7.936042 -7.622813 12.266351 2.8783362 -2.693175 4.7612157 -2.654912 -23.755726 10.612565 -9.942837 -13.809601 -11.967272 -3.796923 -10.864299 2.5890431 -1.975646 9.363713 -1.1614966 -8.21003 0.14460951 -0.38815594 1.956588 8.206141 16.82282 0.8782768 0.067615926 7.7853107 -0.79373056 -3.7574365 -10.552118 5.6630435 -0.66857684 -2.954866 -7.390045 0.3149074 4.0064435 1.4176482 -0.89033294 8.499998 12.365379 -4.3605933 8.37947 2.2767859 12.24736 -2.139525 -3.6060052 0.71097535 -8.314744 -3.6239724 5.0223856 -5.623725 3.1591034 7.144489 -4.5499945 -1.0351672 3.9141164 4.3426447 3.1184669 -5.657645 1.6851344 5.228834 -13.296862 5.3762527 0.21424046 -1.864819 -15.378928 10.976984 2.278433 4.271757 -6.418389 -9.437282 -1.6334643 1.8321582 0.4300577 -2.122794 11.171641 4.415596 8.701915 -5.9475045 -2.1877198 -2.8337967 2.3412726 0.43994945 -6.4282627 -0.36706498 10.2174 -1.1170669 3.2252965 -3.1558921 6.64528 1.8842696 -12.203551 -1.44197 6.2387037 0.869462 1.8707576 -2.9323866 2.439056 10.301542 -10.72807 -1.7732142 -0.57155335 -1.547765 16.842928 -3.956485 -1.9836615 -0.19099952 12.052979 5.8379064 11.799788 -1.4376813 -17.248014 -1.9445562 8.045621 -17.089672 18.40114 10.438449 -6.5630355 12.142294 2.8557847 3.854412 -14.500182 12.995578 21.43761 3.1340854 9.984459 0.37651145 12.794543 13.670618 -1.2001873 -2.7467067 0.9830435 5.519668 20.668821 -5.4120164 -4.737108 19.953049 -13.5711355 2.5024002 12.019986 3.2748187 -16.204065 -1.6928294 -1.494467 6.261628 16.18854 11.931663 14.263667 -7.99154 -11.553401 0.07131314 -14.724198 -3.1470573 3.6802123 -7.4897666 25.411343 7.6433487 -11.841371 -2.0595634 8.539491 8.041933 8.490885 -4.4267197 -1.1675537 -2.4363074 14.128035 6.8200355 4.8922696 2.964823 -5.822191 1.9001211 -8.005636 -2.96756 4.0622873 -3.4616942 1.7364978 -6.2408104 2.1908545 -4.013563 9.599199 6.0563154 3.0905879 1.297295 -3.9676208 6.3596954 2.209526 -2.6929007 -3.4391017 0.94113016 -3.5065687 -5.904714 6.7833724 12.809849 8.106247 4.236303 -0.35657147 -3.401309 5.866962 9.2175 2.7119257 0.03408792 -5.974541 3.05935 -4.770301 7.6055927 1.3187498 3.9386666 5.182149 -4.725019 -3.098101 -11.160372 -3.2562864 4.8844514 -6.3960147 -10.043157 -7.285881 -3.0882044 3.7366366 -2.6127658 2.1630197 6.3450375 2.3837628 1.6020731 -3.4925833 -0.3378893 12.616802 -2.1867943 -6.1369033 -6.5826826 0.74465954 -4.5578666 -4.5034647 -1.8510869 8.103038 -0.21704714 2.335946 -4.0106206 -0.24619907 -3.4542825 6.372608 5.15464 0.19284856 3.3458924 4.40884 10.921071 -0.26250833 -14.135725 -5.672316 0.75017124 -5.255172 -2.0438483 -0.6415837 0.6325152 3.5528505 -4.964703 3.435819 2.0965943 5.3851185 0.116901994 0.5346478 4.348571 5.8132725 -4.7369466 16.585403 9.630853 3.1293564 -10.692771 1.9347228 5.4074726 4.872353 -9.013663 -3.4204328 0.6065085 6.591633 -10.645045 -3.1379578 -8.6588955 6.597409 -0.6561483 2.9806294 -5.0615025 15.546735 -5.161284 3.3108318 -11.954256 -4.8337317 0.54844284 3.0348778 6.3373284	CDP-3,6-dideoxy-D-glucose(2-) is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.
56588024	5.8381996 4.6826196 -1.7414374 -2.78652 -4.514147 1.0856664 -4.898237 0.5403936 -3.1691186 9.006924 8.801315 -5.595228 1.1407793 9.706914 2.0522692 -1.2035604 12.603267 -2.267006 -6.1706023 1.671032 -2.361905 -6.0416865 -6.75524 -1.2252485 -6.644612 1.2038357 0.7034816 13.492665 -0.27053034 -4.0233445 0.879601 1.3880109 -2.7557516 3.7414298 10.256042 -1.0521611 -0.65799075 2.9679708 -2.2501984 -0.49378484 -2.4002404 -0.5069436 9.241569 -3.8020313 -1.9889414 -1.8036975 0.012449712 -1.9733758 -1.5804834 2.364347 5.4032598 -3.7632816 3.444612 2.5699751 1.4331818 7.0284085 -1.1512306 5.5854983 -0.41492173 -0.55021125 5.475089 -4.1384006 -3.4622147 11.027889 -1.5263071 -0.4116553 2.5649178 1.9965733 4.3914275 -4.3383627 -1.115509 0.7569147 -5.9010725 -1.8588786 3.2038386 -2.1188018 -1.5386497 8.444671 4.239656 3.0592906 -4.3814034 -0.3570039 -0.7190348 7.850817 2.822024 -2.5441608 0.61033976 -5.4188924 9.0147915 -3.9023168 1.765298 1.352381 -1.0589178 2.7158911 -2.0771997 2.8737414 -0.72248024 1.2054249 -2.7765622 -1.1822312 3.496661 -8.483399 -5.145635 0.81298554 1.2992871 5.342146 -4.6667814 -6.2363844 -0.931161 6.353664 -4.865049 3.1712193 -1.7256093 -1.4130781 1.9784207 -4.8924103 -2.0470026 -2.6726687 5.7794952 7.778471 2.2318265 2.8209085 0.83981055 -1.4466739 6.073068 -9.353391 5.695694 0.3805166 -1.9792638 6.071756 0.8400658 -1.9844389 -9.029063 1.983177 6.3167567 1.6781092 2.2031274 3.1461868 9.391183 6.22814 -4.501676 -1.8447521 1.5007349 6.033272 1.0540079 -7.275489 -4.8564377 4.9471307 -6.218472 -0.552981 -7.0062943 -0.76857555 -8.010277 4.3297668 5.5910716 -3.6018784 1.1925398 6.5316267 7.297203 -5.1795096 -3.5406394 4.0638103 -3.2726939 -5.227345 -7.061235 1.5469329 3.7914257 4.0875573 -2.9203033 -2.2856555 -1.7257152 4.945009 -1.5926902 0.51466274 -2.6996 -3.453782 -0.018153429 4.322138 -0.90026045 2.0904124 -0.7519488 3.2493663 -4.256044 -0.31333387 6.6567445 -1.3712238 -7.3660955 0.2649947 1.8056145 1.6030381 7.046248 5.411885 3.5228753 -5.328706 1.6927072 2.2478967 7.325335 -1.768939 3.2804968 3.9376633 2.7215478 0.9243983 4.782185 6.180692 -0.18542796 -0.22858551 4.081677 -2.7064779 2.132626 2.8799305 -0.46152502 1.568309 -2.3827796 -6.880327 4.2440557 -0.5824596 1.7105682 -5.3978376 2.1521742 2.5437603 4.766973 0.66205776 -4.417698 0.38547072 -4.487076 -2.5763476 -3.149407 0.10639684 -0.99112964 4.9189453 -1.5413042 -0.96336246 3.5057907 -5.222052 2.3900557 2.5217946 4.0429316 -2.7436216 -1.9528404 -9.598744 -3.0126 0.6291865 -2.688691 -1.2026938 -6.1138043 -0.10665785 -0.5724993 3.617957 -3.2003684 -0.75334454 2.0474687 2.7061982 -1.6344985 0.9382231 2.3520584 5.5119324 6.4192696 -4.5509973 0.34174037 -2.3294005 -6.4250703 0.42637938 -6.1122622 -2.717906 -5.943779 -0.68611264 3.6940904 -0.066782564 5.204695 -1.1086533 -3.6517444 -1.1797802 -1.1653563 6.722585 1.2853657 -1.8078712 -0.85609865 4.2850037 -0.5878905 -6.30889 -11.959086 -0.7530496 -3.4845624 -0.14956897 -0.8226539 -4.2535605 -8.816584 -1.5649185 7.828932 3.9543333 3.2679644 -0.19838436 8.666071 5.80967 -3.3105671 -8.278709 2.256687 -1.2438939 -0.70038426 5.748999	Syn-labda-8(17),12E,14-triene is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
10256066	0.8129339 4.1419363 -4.7456717 -5.1512938 -11.049685 -5.293135 -5.2432556 2.968844 -0.5503314 10.682184 9.570743 -5.646111 2.0273514 11.015507 5.25286 -5.0850086 14.682423 -1.2123069 -16.495655 -1.0485032 -0.17667913 -10.620384 -4.65077 -5.872058 -5.5302153 -4.2067065 2.0659528 18.88126 -3.4505973 -8.768668 -1.1531883 -2.5147066 2.6217604 6.905917 8.587973 5.55036 2.9231288 4.294619 -2.0656495 -1.4590912 0.59419906 4.701003 7.821791 -11.217938 -5.2017775 -3.0688045 5.628288 -2.4610813 -1.7432815 6.3831587 11.641883 -5.716486 8.528727 6.904587 1.4649972 7.1097608 -5.4982195 -3.4300988 -3.8909013 -4.3594112 7.9430456 -4.912066 -2.1286259 12.845072 -6.5189214 0.66164 6.3001065 2.9629683 2.9763107 1.7613117 -0.47522196 4.122 -11.478356 2.2194006 2.1429932 -1.1856122 -6.9355655 9.838223 7.9475794 4.854296 -2.5331924 -1.4443591 0.9884358 8.189796 1.6401526 -4.6239457 3.0360641 -7.2167706 10.683597 -3.9482055 0.35252398 -3.4073522 2.5198324 2.153041 -1.5745107 5.246616 4.5284567 3.75215 -4.069412 -3.721824 0.5861903 -8.5234165 -7.828264 -1.9650358 4.025915 5.673084 -3.5009913 -5.829749 1.3301541 7.228606 -6.3816566 -1.1148598 -8.194288 -6.9800982 5.381417 -4.684654 0.5135345 1.9158049 5.0470743 12.678784 1.8971319 0.8417632 2.1653066 -0.41617405 7.6912875 -15.415325 10.952501 7.5358415 -1.8059082 11.465305 6.601919 -0.8576752 -14.820648 5.814492 13.539941 3.362468 -0.30463868 3.740405 12.851585 13.435347 -8.488556 -2.910864 -2.4573824 7.8328876 10.334301 -17.278173 -7.2229342 4.424855 -11.362165 -0.15475494 0.027432293 -6.192293 -19.997118 7.92618 3.627746 -3.0771663 4.3044724 6.541453 8.354844 -10.342599 -7.5133715 3.3746414 -4.938881 -7.4666476 -2.926378 -0.21949749 13.139002 10.982196 -11.950678 -5.9824758 2.9904976 10.208589 4.224652 2.143014 -2.9830642 -6.8854713 8.314375 10.595066 -5.703139 1.6874444 3.137014 -0.3331777 -11.928714 -1.0480877 4.604563 0.49708253 -11.866135 6.8052206 -0.10830767 0.4308743 6.2494335 5.1729894 4.008748 -4.515489 3.1266682 1.3312341 11.734333 -2.1995335 2.1008997 5.2431126 0.78243184 -6.0204177 3.211687 9.576069 -0.33026552 2.2095017 5.570421 -7.180949 6.912083 2.8511994 -0.30437595 7.248784 -0.25143656 -7.1046963 7.179293 2.4834087 0.6558771 1.8421892 2.7481675 2.1116698 4.74338 -4.933641 -7.5893016 0.52203083 -10.902882 -0.7799801 2.3204348 0.9870152 2.396743 1.3832442 5.3810143 8.347466 2.5241477 -4.9428816 0.28638023 1.3699142 -0.5471526 -2.9632735 -4.7072144 -12.140074 -1.4076566 -0.3871661 -6.273377 -0.6919409 -5.405599 -1.4779646 2.5475347 2.8366454 -7.8141484 -0.024190173 4.867389 7.268405 2.031237 1.4895773 -2.3274786 1.389054 5.3334546 -4.401659 0.708462 -4.0868735 -5.646889 -5.1206937 -9.317972 1.0074526 -7.5232377 0.710323 2.2043889 3.2758908 4.812503 0.39737403 1.0568337 -6.1141367 0.41020328 14.576393 7.942509 -2.8281825 -0.86908966 10.1479 -0.3551454 -3.2283437 -20.102062 0.14930877 -9.180735 4.9480157 4.656223 -6.0121665 -5.338314 0.7003795 14.590783 6.9276676 8.490532 1.231288 15.952839 0.18641584 -2.8809044 -13.79123 5.347101 2.541445 3.022444 7.6564565	Ochrocarpinone C is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol, an aromatic ketone and a beta-triketone.
70678641	-4.3799334 5.906244 -0.52835584 -6.238542 1.7710881 -10.747537 -3.4678473 4.621529 -4.447391 1.9050199 4.655249 -8.731463 3.0858674 1.7743474 2.2854033 -5.076038 1.4944625 0.95026636 -12.781487 8.760141 -7.3400574 -6.7890444 -3.3447711 -11.386881 -2.4461508 3.4475567 3.525989 7.586765 -5.8931713 -8.873858 -2.2103822 -3.9485607 4.276882 8.216667 3.1326745 7.619922 -0.82757556 8.176401 1.165777 8.691455 -2.8725255 0.4968048 -0.045966998 -1.5177437 -9.0981245 -2.443646 4.513925 0.15953714 -3.3642418 6.9019804 8.513162 1.634056 3.7331057 6.419092 4.3047705 -2.882321 1.7172334 -2.732096 -2.7528946 -3.6339364 -3.7619495 -4.9583282 4.4995847 6.9958653 -5.7663584 3.8135223 1.4364243 2.3685813 -0.31390333 3.018697 2.1415534 6.290694 -6.313338 0.85474974 -4.9942904 -0.918142 -7.7657785 2.7095869 3.064463 9.251439 -6.001183 -5.1012406 -1.2854908 5.149921 2.9088416 -3.4929903 -0.41402596 2.605065 7.636339 -1.458762 -2.6327345 0.78157085 0.7672608 6.0746665 0.7185918 0.8279184 1.2672259 -2.748607 -6.4056206 0.6186967 0.6810141 0.8662252 -7.5474696 -5.236927 1.3831698 -1.5654508 -0.40476876 -4.3246903 -0.5842872 6.4094305 -4.357331 -6.0705857 -8.812621 -0.120857716 3.3974855 -4.6932764 4.774523 4.044925 2.6028128 9.011445 3.7944407 -0.38002136 -7.2822013 -1.6533376 7.0867443 -9.447015 11.430707 9.3452215 -2.4334378 4.818783 12.039813 0.9933388 -8.715126 7.625019 10.568474 0.5997254 -3.7321732 -3.39467 13.594516 6.1914105 -3.0341601 -1.5212123 1.8442365 9.224011 14.594337 -12.544269 -2.5928884 5.8315086 -9.346478 3.6936197 7.136196 -1.9585494 -12.462457 3.1291435 -2.2555926 1.374249 9.745965 4.189842 7.84992 -8.303728 -11.707741 1.6280081 -4.4585557 -7.5728817 6.12397 -10.29993 13.844476 7.2443666 -5.8583107 -0.73631227 -3.259767 2.2203312 5.9795146 -0.4203893 2.504889 -3.8752468 12.811179 7.604238 -9.8781595 -9.333447 10.98913 -3.5733314 -6.9040895 1.3704089 9.378706 2.8651354 -7.38536 1.7932084 2.7941792 4.7837844 10.553953 4.7427697 1.698071 -5.5142083 -7.0082326 1.8225641 4.26252 1.5937214 1.951586 -4.167718 -4.9972143 -8.865774 4.192497 5.5185704 -1.815856 -2.116161 4.241415 1.2581418 7.558119 5.5919585 -0.7004521 6.227166 1.7188909 -2.5866714 7.818755 2.8985114 -9.423095 1.8243403 3.9825463 -1.4250631 1.1093371 1.463006 -7.454467 3.168624 -14.182557 0.6506195 0.78247917 1.209016 -4.575025 1.1121527 1.132652 6.8992834 -6.6168823 -5.7335706 0.5635906 2.679305 4.1338525 -0.22042981 -0.7564479 -0.14041564 4.627896 -2.8419688 -2.7553012 -2.2078395 1.9987904 -6.1036024 2.296977 -2.071187 -5.6926827 4.5110726 8.577697 5.3019958 0.74500525 1.6562569 -6.562446 -0.48060533 9.92351 -9.390782 1.7595985 -4.916464 0.82062024 -9.3882 -5.556089 0.92939985 -1.8004775 0.16317546 4.803305 3.5566008 6.8546557 -2.0476415 -1.4477853 -0.14586899 6.0278726 11.234636 12.475802 -2.4692602 1.3318614 1.6481742 -1.5352907 -3.9914293 -8.873259 -4.232166 -3.8768163 4.8026476 8.523876 -3.601929 3.875906 1.3275429 8.464341 -2.7314036 12.297837 -0.6054978 9.134124 -4.0092583 0.88421017 -6.9852157 2.193916 0.8815208 7.640532 5.8838725	GammaGluCys(4MeOI3M)Gly is a tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a glutathione derivative and a tripeptide. It derives from an indole-3-methanol.
132472347	6.4772205 11.695604 1.3948853 -7.6861796 -3.30894 -8.169716 -7.9150653 3.2468753 -11.51447 7.925172 13.082146 -7.740061 4.689981 4.0590606 2.3679767 -5.7904205 5.4803076 5.123802 -15.304688 5.132232 -4.6446548 -5.578448 -1.6694267 -9.974273 -7.8084373 6.1730437 6.821507 12.760666 -5.9469 -7.765895 -1.0660375 -5.8871074 -4.9449596 5.7993217 15.500964 8.208921 0.45835334 6.808725 -0.9308884 6.0058227 1.4250985 -7.5294724 -0.4745226 0.5815853 -8.605215 4.4064274 -1.1004242 1.445294 -3.6627135 2.5159948 9.215332 6.471564 6.021936 6.171857 1.5151374 -4.384557 -2.0254915 1.432818 1.4932792 -5.3970695 1.0633942 -9.134534 -0.76908845 9.884238 3.1137977 0.5853022 3.9209275 -0.37332952 4.90738 -10.326235 7.1067677 -0.5173755 -6.6517353 0.44761756 -2.8655112 3.1789272 -5.9356136 7.684559 3.4057384 4.302632 -4.751424 0.5604753 2.5547569 10.684828 2.107576 -2.670502 -3.253828 -1.0671283 10.635694 -5.8130455 3.6744616 2.8439202 7.2274175 -2.4719024 -2.2237914 2.8635318 -1.8700869 0.7370779 -1.4330945 3.4975674 6.036401 -0.15098977 -6.736006 -3.2903264 -6.1398892 6.249424 -3.5721529 2.905453 4.034705 6.3271737 -6.2558064 -0.981999 -12.270473 -5.663246 -0.41094658 0.59365284 -8.3408165 7.8971305 6.453602 10.451923 13.918168 -0.5990235 2.7807662 2.5199046 8.725328 -17.616661 10.178228 13.215635 -5.592258 7.81444 10.592335 -5.6125383 -4.8708344 2.0522335 8.473098 -6.967955 2.8288987 -0.32887477 13.452429 2.564935 -1.8287303 0.6571716 3.9581394 6.9698486 9.431063 -15.411805 -3.556142 8.233379 -6.337719 -2.1175838 -2.1100993 -2.9831212 -11.249475 3.7446642 -0.010076709 -1.7310963 -0.85109377 9.873616 13.56187 -1.9326984 -10.764873 8.761519 0.8506338 -5.9934287 9.789283 0.3641975 3.3724127 9.991231 -2.491224 5.289971 -2.400326 11.141072 -1.6900682 3.0943806 -2.8780236 3.3445148 12.983414 4.3468375 -5.419993 -7.096485 3.135438 2.6563447 -9.186283 -0.84315723 6.555481 3.138098 -6.1131415 -2.0304165 4.368999 8.050876 3.9863214 12.450344 1.2985823 -3.8741798 4.0786896 7.0545206 7.668324 2.9536936 6.545459 1.7453723 2.1739423 2.4819703 1.379345 -0.7159808 3.754699 -5.030971 1.4973767 -6.8597083 5.940536 -3.071176 -1.0144736 3.0174096 8.052702 -7.9245157 4.4437895 -3.784186 0.5816108 -7.6688604 5.6164494 -3.9073706 -2.4476898 8.375611 -4.6813283 4.1400366 -15.707751 4.0864434 -8.425904 -0.1336968 -4.640045 7.0210047 4.033361 2.4634564 0.9077403 -4.9153204 5.269186 -3.6260931 6.884718 -5.095781 -7.3436365 -9.409725 -3.9217594 -2.3888724 2.0513008 -6.2644806 2.1671896 6.6412864 -4.7863955 0.08330592 -5.0645776 9.959637 9.059335 3.2361681 0.13124166 3.61015 2.821629 -6.796907 10.812005 -0.65719736 -9.736593 -5.6939187 6.4671783 -5.9737153 -4.0777216 -4.835281 2.1560361 4.95988 10.097601 -2.950567 9.216841 -2.6787136 -4.38033 -2.4476418 0.22107297 2.1314094 0.40744075 12.203012 0.71279275 3.4662273 6.9658713 -4.9633694 -8.673563 7.2554955 -4.3215413 3.9015775 8.831264 6.6637564 0.25603646 -2.123179 8.2881 7.481466 6.7557836 3.1536007 4.9193788 -2.5000024 1.0923343 -1.7951845 0.35446325 2.7878966 3.6430485 1.6845723	(7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoic acid.
16667347	3.031764 14.071934 2.2978544 0.06979221 1.8303719 -20.79174 1.955301 7.313005 14.868603 3.2369576 4.748311 -9.454681 -7.32464 14.950266 3.5022402 -4.9947486 5.8096824 -4.3199725 -27.257208 12.990866 -9.903146 -16.035727 -13.036702 -5.4346275 -11.659503 1.7547448 0.12155508 9.192162 -1.5899271 -9.548635 -0.02532592 -0.9485759 4.4140077 10.015453 18.589888 2.8180616 -0.0069999397 10.331589 -1.0928382 -1.4653294 -9.99098 4.7664814 -1.3713204 -5.0333023 -7.5413175 2.4136715 3.2923748 3.712801 0.005363241 10.841884 13.473344 -4.7879944 8.9921875 4.315847 14.231396 -4.47702 -3.6601238 0.23638025 -8.582293 -3.3989286 3.7409964 -5.636265 3.2586083 5.9469914 -5.795835 1.2969627 3.5504203 5.76818 2.458941 -6.697232 2.8427277 5.668958 -11.545792 4.0856633 -0.112388685 -3.6687448 -16.758703 11.276855 2.6046214 4.5375915 -5.8905005 -10.763193 -1.7467611 2.6234367 -0.21444675 -1.3811941 13.397347 5.624985 8.752819 -6.754812 -2.7515197 -0.20444277 2.0432515 1.4913721 -5.487385 -0.84919804 11.939224 1.4868904 2.44011 -1.9542537 6.9916816 1.4242435 -15.609189 -0.8696564 7.37708 0.4492801 2.9845395 -1.5911806 3.4531162 8.754126 -10.226345 0.9456266 1.2710613 -2.0726628 16.41459 -5.056201 -2.4889765 -0.2645651 11.868567 8.284945 13.620208 0.63837814 -19.623264 -3.5303812 7.680137 -20.331928 19.37834 9.919159 -6.2452946 12.830587 4.283117 3.6232176 -14.809833 14.4937105 25.038181 4.0205164 12.58999 -0.5129411 16.747656 16.833502 -2.683291 -2.8488955 1.6892908 6.5133805 25.175827 -7.6291404 -5.077778 20.70335 -14.156776 1.5186392 12.539593 4.554167 -19.955896 -0.46869963 -0.8523338 5.927506 18.31919 12.382302 15.894571 -7.004088 -13.728842 2.3263667 -16.780579 -2.7895327 6.919242 -8.743041 27.851982 7.716549 -12.885402 -1.89273 8.673357 10.575233 10.485775 -6.210762 -2.1204064 -2.2230484 15.952619 10.239302 4.8518324 3.0316484 -7.900393 2.737588 -8.492811 -1.9914682 3.4135191 -5.515904 2.4198904 -5.334754 1.7393672 -3.8431873 8.947807 8.092697 2.384698 2.6884058 -4.6966515 7.0700903 1.9965029 -2.9444568 -4.0915365 1.0570976 -3.7792282 -6.1591306 6.8306713 13.934057 7.6731644 4.1817007 -0.9116021 -2.7928672 5.2742505 11.235713 3.8557973 -0.324432 -7.25024 2.0225902 -5.1718397 6.0166335 -0.8013303 4.8391447 7.1355615 -6.09353 -4.8688765 -8.022961 -3.8867865 5.887972 -6.2055883 -12.536638 -6.714044 -3.1080604 3.9267414 -2.1791775 0.45556885 6.675648 2.1506152 1.7040541 -4.23819 -1.8534276 12.859425 -1.4734211 -8.388419 -5.1828914 0.2216712 -6.4376516 -5.146595 -3.8248236 10.066077 0.1931778 2.8947296 -4.3633456 -1.6427839 -1.8784307 5.284593 5.724949 -1.2285264 3.6364732 4.530573 10.426324 -0.5535284 -16.090527 -6.257333 1.1304182 -4.9506345 -4.417987 0.34723872 0.6188037 1.8714478 -4.5674872 5.1420283 2.0788221 5.19094 -1.8763405 2.1874943 3.7914348 4.304294 -3.0338023 16.591473 12.375963 2.2291243 -9.750146 4.435473 5.292564 3.144176 -7.9856215 -5.387276 -0.011309922 9.755161 -10.741807 -4.606903 -6.581085 9.994329 1.5536388 3.428988 -4.432829 17.903162 -5.5836973 4.112522 -12.310987 -5.5936694 -0.20161676 5.4230084 6.6977863	TDP-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-alpha-D-glucose. Major microspecies at pH 7.3. It is a nucleotide-sugar oxoanion and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a TDP-alpha-D-glucose.
5281227	14.054015 11.482099 -0.6457296 -11.56418 -12.725581 -8.305607 -15.356899 0.98733395 -9.398078 13.988539 28.507187 -12.752019 14.580412 18.991673 8.85569 -12.47907 19.24411 -0.17865346 -21.217934 6.652292 0.6494684 -14.100546 -7.0343723 -10.718576 -14.711721 0.5933254 12.990024 30.461617 -6.0793996 -16.615076 -2.4680312 3.3681946 -4.091397 8.328316 24.146275 9.50718 6.4715767 0.3763961 2.8662062 0.96399254 5.4122896 0.9534541 8.565144 -10.857348 -0.53379047 6.027423 0.21590585 -5.822952 -0.22571161 -4.80696 14.320935 -0.7450241 -0.29141825 6.94577 -2.0359988 4.494877 -6.341365 3.7926874 1.9245098 -4.236792 8.998147 -0.6367301 -7.0671844 13.685814 -5.1362386 4.3303967 5.056662 7.5607553 6.4559627 -13.392945 11.985942 -0.6364826 -19.89655 -5.584642 -3.4013715 -5.0953884 -14.147148 16.270811 13.367026 13.247196 -5.69853 -2.1002152 -0.1413418 18.442198 1.0017197 -3.4207284 -10.853795 -11.986397 15.761576 -8.134187 1.4331123 -0.7061756 7.738806 3.9984136 -3.0213602 6.0788226 1.4762472 0.9666867 -8.87931 0.9505701 7.756258 -17.244741 -10.145629 -1.6354147 -0.13698971 9.8431015 -4.3947935 -7.812734 4.11244 5.3066607 -6.3121223 6.0388913 -17.170427 -15.684837 4.5473123 -8.53423 -7.031341 7.85157 7.9246817 19.7883 12.4707985 -3.0268185 13.789204 -0.46747798 13.346033 -23.411507 15.664764 6.4947734 -4.141923 13.502466 3.7156906 -3.8103669 -18.774902 4.0994596 13.738592 -0.95040655 1.1712362 -1.1418839 22.40115 20.207272 -3.9430447 0.11048254 0.710901 9.486028 7.9939847 -27.750748 -14.180559 9.0504675 -6.7553463 -8.658798 -11.213509 -3.6564212 -20.332932 8.33503 10.474151 -11.564798 -5.066348 11.1089 15.139357 -11.7875 -9.269376 14.096377 -0.20515825 -8.520599 3.9621673 4.4300523 4.2761407 17.71392 -8.233286 -3.3260436 -0.92431295 19.214882 -2.639226 8.447179 -8.541678 0.19384737 8.872706 8.728076 -1.8455426 2.6793556 3.230598 -1.2060382 -17.039127 -4.859157 0.53393865 -1.9415855 -19.328941 6.2218456 -4.6852584 -0.33783394 9.894194 12.461947 9.511623 -8.892284 12.107981 8.232676 18.766285 -9.99021 9.40838 6.66386 9.055345 2.8615868 2.1506343 6.6883087 -4.4876885 -0.96967137 7.9700274 -11.992461 11.708355 -4.854347 -1.2099454 9.956998 8.632036 -4.953593 11.5628805 -5.731268 5.756925 -7.128635 1.8958833 4.04231 5.9210067 5.426924 -12.755397 1.2731175 -8.728159 4.2991347 2.000032 -0.08465123 3.5645828 6.525388 1.5909966 9.079304 5.179775 -11.554404 1.8160311 -6.902377 -3.7402325 -10.69944 -6.7377157 -18.679207 -7.485286 -0.46398097 -5.722703 -5.341373 -6.57427 7.5473766 -3.8510041 6.7498045 -7.314083 5.3275 3.5534408 6.6196537 0.999249 0.35775733 -0.7667688 -3.1158752 11.693031 -0.022479445 -1.5770425 -9.479293 -3.7472632 -7.9092484 -14.350471 -0.14545798 -11.0228 9.183298 13.412609 3.9622047 6.986348 -3.097706 -3.2568846 -6.0059953 2.1684644 12.9206915 -7.566181 4.008699 1.288963 15.239272 3.579311 -5.844329 -23.011562 13.362587 -7.0529737 2.4838786 2.0955493 1.3119392 -5.3246307 3.789455 12.334991 12.308736 5.7464123 5.455473 6.8671274 4.211221 -6.3267493 -10.214756 0.36442983 5.052576 3.9133673 7.532531	Canthaxanthin is a carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has a role as a biological pigment, a food colouring, a fungal metabolite and an Escherichia coli metabolite. It derives from a hydride of a beta-carotene.
67420724	-1.8730367 5.820759 -6.271703 -1.7825922 1.6533219 -5.1997514 -9.4668045 0.89706886 0.4783033 -1.5516695 5.4375625 -7.345227 -2.1323156 9.545763 0.9690961 -1.0867056 5.6254272 -0.6472645 -14.151885 6.518737 -5.6730685 -5.2557573 1.0178293 -5.492014 -2.0827684 -1.256948 -0.9304341 5.8917613 1.9191146 -2.427055 0.210355 -0.31780785 7.2284803 8.888062 1.5251352 6.2547345 3.8646035 1.176123 2.0134614 -3.2083423 -2.586679 1.4679568 -0.60532403 -8.594412 -2.1710434 -3.7045646 5.8405194 -7.0012445 1.433284 3.125606 4.7158756 1.1463137 5.093197 5.910391 -0.86561733 4.2711253 -3.0686812 -6.0057526 -5.5900426 -3.6935163 1.0730096 0.16760704 -0.3650087 2.98141 -2.7393284 0.3418115 3.3620596 4.919767 -1.4248197 6.8311076 2.351183 3.2299314 -3.031696 -2.815343 -3.2423813 -2.1394427 -1.511219 7.8549366 12.126941 8.485461 1.7193302 -6.0129313 -1.5931568 -0.14539948 0.7083876 -2.2582684 -1.7524981 1.2752073 10.546645 -2.5451849 -5.0094457 -6.632566 1.4811122 0.43899873 -0.33361238 3.644462 1.3337399 -0.5302768 -4.8138394 2.3196208 3.7500732 -6.710771 -7.2898383 -3.5668075 1.9051018 3.2738073 1.6578029 -0.09054887 0.05168766 1.4743848 -3.7958229 -1.981784 -3.3634295 -3.9765985 5.2528305 -4.99781 2.011401 2.8689427 0.959163 5.047763 5.8604293 -6.2618065 -7.2760725 -1.6217712 5.2870207 -3.1425142 9.564165 3.4739602 -3.179213 2.5110688 6.093773 -0.27263585 -11.590364 6.154761 12.291862 4.5377297 -0.39824945 -2.3192441 5.193662 6.492171 -0.9756671 -1.508005 -2.7853856 3.3831475 6.975137 -10.848585 -5.3061786 4.472997 -7.6870203 0.49107593 6.199824 -3.4443338 -10.598969 2.7928114 -1.7201182 -0.25292712 10.950167 1.8952188 -1.6395872 -7.2973127 -1.7856872 -1.9653378 -4.679009 -2.4482768 4.4098682 -7.316477 13.218762 3.626281 -3.3752022 -1.9132047 -1.107214 -1.7647723 10.91 -3.3371146 4.896787 -4.696449 4.9829116 -2.0266416 -1.6693066 1.6302543 6.547533 -0.48697883 -3.9906905 -5.037054 7.434444 -0.07819167 -7.9441476 4.076067 2.3525398 0.8122271 8.799766 0.2443431 -0.17456329 -2.6012254 -5.413448 -3.6627004 1.8395615 -5.9678144 -1.4930224 -0.8634336 2.7322285 -6.4486837 2.0191681 2.5692043 -0.8899467 2.3382766 -1.6617643 -2.6595492 7.4849987 1.1511742 -5.8577237 10.128136 4.6571927 4.0374293 7.888714 1.6063498 -2.4076278 2.466337 -4.0354214 -0.55831516 4.2250233 -10.81773 -7.643696 0.3583116 -6.4262156 -1.693722 6.3504987 -7.4517856 4.542419 -4.5597596 4.0197845 10.868201 1.3600159 -3.4294145 -0.7777927 3.4692888 0.9602817 1.2795224 1.2736804 1.9831616 0.25313506 -6.6068077 -4.3958173 5.3180537 -0.59890276 -3.383564 7.590067 2.871153 -4.1199656 -0.656325 1.7817438 4.0652256 5.466196 -1.7905507 -5.609872 -1.0018976 5.1688724 -5.816752 5.265554 -7.01563 -2.341149 -3.0547209 -3.4572957 6.4374995 -6.2505507 -2.074058 -0.6950576 1.6057054 0.14241537 2.6997392 4.8373337 -0.5046012 4.366612 8.785755 11.937379 -4.9336944 3.558392 3.8758743 -1.2917037 -0.54632616 -8.694699 -4.328972 -3.8614314 6.528308 2.295715 -1.7376498 3.2697837 -1.8351691 0.759418 -3.9905796 2.6687882 1.6315104 6.0259666 -4.7768383 3.3758032 -5.7269382 3.0426729 5.364038 0.048361827 4.63583	Florpyrauxifen is a pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has a role as a herbicide and a synthetic auxin. It is a pyridinemonocarboxylic acid, an aminopyridine, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aromatic ether.
135428133	-4.0646405 7.615515 -4.0917416 -0.039343514 1.9307351 -9.098532 -8.403332 2.5594745 -3.7367077 1.2720301 4.344713 -6.1741424 4.285172 11.942552 7.0187144 -1.1617036 4.1952667 4.6160684 -10.816775 6.1418347 -4.542142 -3.619489 0.23888648 -5.7351027 -0.4555271 -1.4042894 -2.5446782 7.883711 -3.8783739 -4.4925375 -4.5518317 -1.2953693 4.032858 2.685953 0.7640991 6.169061 2.277345 3.1341655 -0.6416433 0.5620716 0.7557955 0.8590668 1.5846003 -5.9572196 -0.10320693 -3.844899 8.350538 -3.033078 0.6671542 3.142081 6.5212393 -0.3027314 4.6232285 4.327936 -3.8264136 -2.9191115 -4.79923 -8.217536 -5.216516 -0.5825351 -4.396317 0.8752352 -2.7668505 0.36308503 -2.7240186 1.7948456 -3.2558048 2.500839 -2.9590652 2.6972716 1.402972 3.5323944 -1.4956582 -1.2857971 -1.5017396 -2.065406 -6.153822 7.8036623 8.651241 11.9414 5.2818456 -2.1155272 3.0076938 3.2927818 -4.0691442 0.29004538 4.9432445 -4.121057 7.2414613 -3.9406433 -2.8631334 -4.8316183 -1.462401 -0.87921536 0.14909813 2.9637904 -1.1829438 -0.13900784 -9.232443 -1.3323884 -5.076072 -6.453059 -8.489544 -4.3206253 8.009613 -0.67896044 3.763288 -6.4413004 -0.10435333 1.9613094 -1.2974219 -7.536007 -5.469819 -2.484337 9.550105 -5.626541 5.6486297 -0.9096623 3.1336362 8.501147 3.7635863 -2.192468 -9.128482 -0.77324283 10.91157 -7.5088544 6.055565 5.995761 1.219448 3.6776319 8.379807 -1.4791629 -9.313706 -0.99003625 11.58557 5.1063004 -2.1161814 -8.657275 2.2057073 11.438269 -4.8470197 -1.0125774 -1.247182 6.783845 11.191955 -5.8379173 -1.7682376 -0.3499002 -8.181836 3.450858 10.521805 -2.6306875 -19.653605 1.4372585 -1.7889299 -2.0757442 6.851549 -0.740335 -0.19558729 -11.194724 1.9467403 3.57615 -3.927169 -5.023367 7.087346 -6.3775983 8.330496 2.794354 -1.8162091 -5.367692 -4.663058 -2.7383783 7.372294 -3.6953175 5.323955 -4.374072 1.9372535 -0.5395494 -2.3572283 2.473431 10.399041 -2.6586633 -6.0300517 -4.4817915 6.576249 -4.01989 -10.906138 7.0485964 -2.019163 -0.22084187 12.004745 -1.4033315 -0.6055296 -2.2471085 -8.280283 -0.31375086 7.573655 -3.3254492 -2.5205393 -3.4922955 3.268336 -14.343635 3.627923 1.0318966 -1.4453362 3.6741009 1.6095946 -4.079007 8.862426 4.0962663 -1.1583788 13.782826 3.82516 0.5425201 9.73255 0.38972622 -2.4590466 4.2028875 -3.8139567 -3.9374943 2.5476177 -12.304629 -4.8860946 -4.579156 -10.602384 -0.87310374 8.300007 -6.305805 4.1063185 -7.236632 1.1761206 9.158054 6.2279663 -4.149573 -1.5241756 -0.505682 -0.91291666 0.35867995 3.7534437 -2.0975606 1.8291078 -7.8500404 -7.035154 -0.3455593 -0.3532795 -6.36069 3.94131 1.8652071 -3.446198 3.3158112 4.398541 6.7483377 2.1184916 -0.6541931 -6.373358 -0.5363463 5.034046 -7.4627542 2.5951543 -7.738029 -0.18113233 -3.9049163 -9.410844 5.0836544 -10.110594 -0.3385635 0.38175088 1.0782307 -0.048020914 4.3684697 2.630325 -0.20970406 -0.069502145 13.016865 11.63766 -5.279797 7.744189 6.771425 0.28578246 -4.7814612 -6.9252043 -10.281959 -6.1701837 8.623131 4.633427 -7.0150704 3.2113 0.9701868 6.5059404 -2.7093651 1.4280161 3.4928222 8.313969 -3.2996655 2.3412933 -2.6012378 3.7154646 -0.2762521 1.4836866 4.273931	Proviolacein is a hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has a role as a bacterial metabolite. It is a member of hydroxyindoles and a member of pyrroles. It derives from a L-tryptophan.
135426867	-1.7377067 4.3362746 -1.9875082 -0.756352 1.5403626 -2.2287688 -2.6987913 3.4662738 1.4078178 -0.24308906 1.8989606 -3.6657887 2.0841846 6.032557 1.7546325 -0.7898719 0.10728339 0.8458086 -7.656125 2.9507248 -3.6895063 -2.359613 -2.3229136 -2.923046 -2.9645047 -0.842829 0.12148796 2.284333 -0.9259975 -2.7643533 1.0680304 -0.1427072 2.4058535 4.043675 3.7531793 3.4195828 1.49819 1.5690114 1.7100368 -1.6841905 1.6176506 0.42299458 -2.7007802 -2.2258666 -1.99263 -1.0643927 2.8476965 0.18451549 1.2390267 1.8264117 3.148658 -1.1107603 1.7228025 3.1032796 0.93477964 -3.098262 1.1897103 -2.5414784 -3.661024 -1.1847838 -2.0693357 1.1789389 2.6560652 1.5428791 -2.7726274 0.5317681 -1.3153487 2.769658 -1.0701234 0.90534747 -0.21508533 1.0236084 -4.0965567 -2.0936153 -2.1265736 1.3502885 -3.410195 2.248527 3.3198953 4.7676005 -0.51945406 -1.953129 2.4178452 3.511774 -1.9532124 0.27995655 2.0830386 0.110332325 1.5912756 -2.2025235 -3.4560401 -1.3473555 0.41270322 0.86269164 0.011761382 1.6773691 -0.085018896 -0.55879474 -1.6681468 -0.3813157 -1.6106852 -1.3745924 -3.726729 -0.9782623 3.9006503 -1.8831694 2.6280396 -0.93449414 -1.0498917 2.725547 -1.7232716 -3.309446 -2.792457 -2.2405236 4.057377 -2.805035 3.3319473 1.4404366 2.750262 4.1812005 2.8661468 -0.8779515 -5.652875 -1.5344664 4.8554273 -1.8851849 7.430072 0.6268936 0.83565325 3.9157093 4.0151663 0.11996722 -6.1675363 3.179607 6.788501 0.6462423 0.24215892 -2.8403971 5.106593 7.042186 0.074885115 -3.4797678 0.2569915 5.2016215 3.650322 -1.562788 -1.1369733 3.2622108 -6.0255966 0.40012434 2.5738947 2.1672907 -10.06408 0.20670168 -0.27027678 -3.1278787 4.906041 0.06580621 1.2997324 -5.5846567 -0.44469142 0.5933577 -5.888213 -1.6755301 3.1395538 -5.144349 4.5917625 2.7314396 -0.65974784 -1.6500596 -1.7396879 -2.2047737 4.161156 -3.008474 2.5046272 -1.2692697 0.8146503 0.4358083 0.883347 1.2251568 2.1703088 -2.3263938 1.3843466 -0.3791563 4.9289017 -3.824198 -2.3568144 2.195245 -0.39785632 -2.1550982 7.4618225 0.7600927 -1.8591864 -2.0938067 -2.1387808 -0.21015579 -0.46261692 -2.7652082 -1.0276889 -2.102408 3.1655006 -4.6133146 2.9397857 2.4558764 -1.140357 3.2925172 1.3152194 -1.405568 4.595729 2.4934623 0.7863114 5.2428527 3.0519636 4.3086367 4.486782 3.414061 0.353531 3.5952473 -2.6879475 -0.6179315 0.62176406 -8.198574 -3.0244002 -1.7292886 -4.494173 -1.6082294 3.462085 -4.6883082 2.0038393 -3.2081845 -3.488987 2.9656472 -0.51951873 -1.9714454 -0.05937153 0.451583 0.7180604 0.09604839 3.430997 0.55667996 2.3056612 -4.08673 -2.2502713 -1.4110475 1.1999767 -0.864322 2.3585203 0.40072963 -0.022439033 1.4059403 3.1341136 1.4178805 2.6252608 1.1817597 -3.1791885 0.8943215 2.0944588 -5.7447124 0.92604667 -2.300286 -1.093972 -1.9084213 -4.9467726 2.5823886 -4.006299 1.60777 -0.08806398 1.5493125 1.5783913 1.5474904 1.5099151 1.2341704 0.74592644 2.8611495 4.657873 -3.7165525 4.084453 0.9350301 0.2982015 -1.8234127 -1.6963006 -2.859941 -1.7033117 2.9309719 2.6197658 -2.5692563 0.07076854 0.1364133 1.9381672 -3.395595 1.4643171 -0.40606415 3.2126274 -2.27673 -0.64957064 -1.9828594 -0.6025433 1.207081 -0.30155674 0.6044686	N(2)-methylguanine is a methylguanine in which the methyl group is located at the N2-position. It has a role as a human metabolite. It is a methylguanine and a secondary amino compound.
53674638	3.4396636 8.417891 -2.149302 -2.2623925 -6.204807 -7.4985385 -4.6263733 -0.9774774 2.7846384 8.815272 8.337957 -6.638727 -1.5526162 11.673524 2.200659 0.7808172 12.120469 -1.3301065 -12.600398 6.408313 -5.0086174 -12.658492 -8.708059 0.055014864 -7.814209 0.99470073 -0.27179265 13.692186 -0.4601389 -6.5603466 -0.3725077 -0.029207312 -0.1129287 6.476915 9.488578 2.5342574 -2.0754232 6.493116 -5.4067225 1.551838 -6.4720883 2.8698974 11.364682 -4.006207 -1.536827 -1.5806665 2.1832848 -2.0275047 -3.582593 4.4387956 6.996139 -5.4117265 4.683805 -0.022626719 2.9569745 7.990156 -1.2544603 5.14487 -2.3219385 -0.45381725 5.8461056 -5.115606 -4.775556 10.550737 -4.0329986 -2.153425 3.6757574 6.5373464 1.2391119 -3.227161 -3.5607734 2.558704 -6.1359506 0.18708605 5.650116 -4.498408 -2.223893 10.549352 4.221349 5.214125 -2.9556625 -4.2172713 -0.48507214 6.9207535 1.6851052 -6.5943418 4.7526913 -2.886318 12.740506 -5.742263 3.8072035 -0.3956636 -3.5015895 2.5155187 -4.6128273 6.772402 0.41653025 2.1418052 -4.884259 -2.8390493 0.7505243 -9.896288 -10.0436535 -1.321224 6.6838913 2.9282165 -6.019732 -8.083843 -4.9721646 8.808579 -9.682934 1.7137108 4.3142176 -1.5324321 9.318744 -4.765652 -1.5888057 -2.1517925 4.7239103 6.837712 2.7731173 2.9313514 -7.422196 -3.5861826 8.133311 -10.612123 9.653398 4.7210298 -3.2044015 9.074436 2.9942431 2.9124844 -10.463801 1.6962293 11.6272955 5.797663 6.5106854 3.1532736 10.31268 9.514389 -5.3002133 0.31021214 -0.8558416 4.693273 2.3483264 -6.159485 -7.589159 4.627767 -3.9883387 -0.749968 -1.4927541 -1.6469772 -9.5822735 0.94163567 2.8553631 -0.6067179 8.1044035 3.698956 5.3000813 -4.064737 -4.744028 3.4574082 -7.997297 -4.0379467 -9.49186 -2.7173495 10.757193 1.5123214 -7.983325 -3.4960613 0.25672156 4.846217 2.9461586 -0.5383347 -2.102978 -3.4776387 2.4894657 7.9757037 -1.5193245 4.7152576 -4.0656137 3.8698826 -10.923625 -0.12138124 4.881752 -0.9962878 -5.201733 3.5357733 1.2992 0.8155374 7.9313064 6.4571276 6.3023915 -5.425362 1.81633 2.1011455 9.923812 -0.82180583 -0.08199194 2.45618 1.3435079 -1.574315 5.2017994 7.641936 5.9045267 6.396283 4.793688 -0.8451363 3.6218007 7.304675 1.8234009 0.71241784 -3.9471974 -6.340318 3.9247978 0.60576355 -0.3935415 -2.6648555 0.21788526 2.501852 3.2959616 -4.9632573 -3.7181263 1.394226 -1.0453473 -8.203928 -0.8698405 1.0934252 0.8110387 1.2023407 0.6030348 0.5813969 4.1442237 -3.1141498 0.91347784 3.539991 3.0206442 -1.0094905 -2.353429 -9.442839 -5.1350756 -1.3177515 -6.9021163 2.8198318 -4.5545583 -4.690525 -0.4144714 5.3908424 -2.0671592 -5.3251243 4.706777 1.0405573 -4.0426483 1.9406793 -0.33953032 5.6634297 5.038652 -2.9523294 2.7938068 1.8334197 -7.121859 -1.5870205 -4.393679 1.8067313 -5.001984 -4.944016 3.089031 -2.419563 3.250872 -3.6843042 0.27246243 0.39325905 -3.69178 9.239617 8.408173 0.63296825 -1.9939642 -0.42926717 -1.9113961 -6.3965163 -11.158712 -4.410018 -1.0138295 2.1251886 1.5575708 -7.401871 -9.594524 0.07382537 9.5551815 3.8444881 1.6579622 -2.7370684 13.896967 2.7689424 -3.599501 -10.642714 3.6897748 -3.0133276 3.1965213 6.657675	6beta-hydroxycortisone is a C21-steroid that is cortisone bearing an additional hydroxy substituent at the 6beta-position. It is produced as a metabolite of cortisol by cytochrome p450-3A4 (CYP3A4, an important enzyme involved in the metabolism of a variety of exogenous and endogenous compounds) and can be used to detect moderate and potent CYP3A4 inhibition in vivo. It has a role as a probe and a human metabolite. It is a C21-steroid, a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 17alpha-hydroxy steroid, an 11-oxo steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a cortisone.
472335	2.3624563 10.485618 -3.4625876 -3.98104 -2.9018366 -7.628314 -9.957783 4.4978633 0.6386398 3.230661 9.880423 -10.230796 -0.24086618 13.706332 2.7576108 -2.039902 6.169764 3.506195 -10.845636 5.066341 -5.5882416 -5.56892 -4.47122 -4.9374504 -3.4795291 -2.2211432 -2.5317917 9.32279 -2.85147 -4.8332295 -0.1425423 -4.013605 3.6516905 5.917794 2.2490745 5.3765364 0.9028325 5.220397 -1.324867 -1.1142837 -2.8473942 1.1998734 3.2452297 -5.063845 0.09438285 -0.47531778 9.243788 -4.8777785 -0.97877383 0.15643588 8.631275 -3.211865 3.6221702 6.940084 -3.2601304 0.34570533 -3.6706102 -3.9884915 -6.6190352 -1.6112081 1.6583134 -1.5858833 -3.5671425 5.295985 -0.5397731 -0.09681663 2.4823523 4.5819855 -2.453302 4.4045186 -0.15778345 -3.5110922 -0.29762557 -0.83210856 -0.17098415 -3.5735452 -2.7791932 11.246042 12.6855545 6.918777 1.5367312 -6.8797417 1.3049814 4.934392 -1.2010821 -4.074449 2.1018374 -1.7863582 11.771611 -5.2041492 -1.4242691 -4.6880035 -2.7621062 -1.9720497 -3.3112433 6.621351 1.3446178 -0.23189297 -5.470837 1.9639962 -2.7383711 -7.10019 -9.062143 -1.3225335 3.3365145 1.1150829 1.540247 -5.055426 0.5484271 3.341945 -6.2859836 -1.8484101 -0.8558643 -2.4088569 11.49577 -4.320133 -1.8205729 0.04759459 5.6016607 8.5643215 4.8276405 -1.186922 -9.494421 -2.5796123 11.239249 -7.534178 8.985303 8.034233 -0.4104479 4.687385 3.5611987 -1.0271026 -12.0235405 1.1834868 13.086422 6.072346 3.3272948 -4.321768 5.16805 8.323988 -1.157502 -1.9828042 -1.8846768 5.4785323 7.6719775 -4.380697 -4.421599 5.7322025 -6.0944247 -0.6859149 6.819487 -3.31484 -15.284538 -0.26986748 -1.5410542 -0.52782327 6.2116184 1.4563513 -0.6663817 -5.5766845 -2.2601454 0.25290495 -9.049649 -3.9713242 3.2216334 -6.8144803 12.477197 4.201881 -6.127958 -6.3002725 -0.14116514 0.9337702 9.215225 -4.6731067 2.0644126 -1.7695452 5.9246 3.807158 -3.986112 5.3301883 3.3374515 -0.24871434 -8.314745 -3.2016468 4.1507983 -1.2980428 -7.0462055 7.8254685 -0.084641986 0.81240433 9.892259 1.6600466 -1.3065534 -2.5255458 -6.942558 -1.6507554 4.6153817 -3.1998365 -2.3403246 -0.4544335 3.4339213 -8.962379 2.5503335 4.272682 2.2208114 4.2930255 3.2071111 -4.2738304 8.372798 5.947881 -0.6815573 8.452002 2.4496512 3.8093116 6.0719314 1.0176854 0.27063122 2.518395 -4.777518 -0.8016555 4.2125506 -12.694178 -6.1985397 -5.544278 -6.3614197 -4.1512637 10.534987 -8.520701 3.467446 -6.989812 2.5060008 8.543826 5.590086 -2.2527223 0.17924452 1.8268774 -3.3793309 2.4802268 3.0563235 -1.4741671 0.9763837 -12.286435 -9.077681 2.0848606 -0.20864134 -3.8452187 7.4315476 4.0406294 -5.990695 0.928169 5.4441304 7.3372254 8.384576 -0.7380703 -7.209201 -1.9512594 5.741129 -5.3772173 2.2246382 -10.160951 0.39253247 -5.131398 -6.768695 6.456609 -9.181737 -0.9815078 -2.3494916 0.95859456 3.332909 4.551817 5.9011793 -2.2772312 1.7289717 13.653713 14.464577 -5.3998723 5.7098055 4.7939487 -2.124465 -5.074922 -12.669024 -7.358341 -7.5365815 8.024693 5.3640738 -4.8037863 0.326485 -0.3916991 5.080261 -0.2806525 4.3286767 2.2379632 11.222949 -5.0378313 4.0991817 -6.245021 1.7313935 -0.93897027 2.6618931 5.6488266	Rubitecan is a pyranoindolizinoquinoline that is camptothecin in which the hydrogen at position 9 has been replaced by a nitro group. It is a prodrug for 9-aminocamptothecin. It has a role as an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a prodrug. It is a pyranoindolizinoquinoline, a C-nitro compound, a semisynthetic derivative, a tertiary alcohol and a delta-lactone.
7009555	-1.434121 3.54008 -1.0228269 -5.9538174 -1.1787369 -8.220734 -1.9689612 1.9512485 -4.3973236 0.2688169 4.633435 -7.682191 1.5838155 2.4668589 0.50725317 -2.111449 -0.44571194 -0.7007798 -8.171464 4.102612 -6.8226247 -4.740833 -1.2743604 -6.356035 -1.4642913 0.49678555 1.3691672 4.791771 -2.9209814 -4.41334 0.2671076 -3.0158005 1.2445854 4.319226 2.078572 3.9093626 -0.081506155 1.958911 -0.24750724 5.081585 -2.2563965 0.7251861 -0.31192884 -3.275753 -5.621875 -1.6426805 3.464938 0.59454316 -1.8389707 5.4538503 5.7793913 2.7481172 -0.33182138 3.3819318 1.5639222 0.4751644 0.9004314 -0.99792254 -1.5108274 -1.9044503 -2.6144917 -3.4481363 3.7359838 4.0260854 -4.1338105 3.284239 3.3773081 2.199407 -1.2608116 1.685376 0.4691666 5.2975893 -4.746842 -0.3982022 -3.083504 -1.6174682 -4.4413896 2.5523195 2.5001833 6.9256454 -3.1606505 -2.78316 -1.2469141 3.2396688 2.4403942 -3.5432372 0.71706927 1.5861816 6.407948 -0.83950347 -1.1490066 -4.0513797 -1.8194906 2.5944629 -0.68262637 2.8031588 0.4398291 0.9803472 -6.9554343 0.9763194 1.6141202 -0.96152866 -4.1329656 -3.4493582 2.6002696 -2.077556 -2.4510047 -1.0481877 -0.7251204 2.242308 -3.7053173 -6.103708 -5.085291 0.115743935 3.0815816 -2.6254346 4.249528 3.2625146 1.946409 5.0142536 0.90898144 -0.34817135 -4.9197783 -0.473078 4.9930596 -5.5546594 6.3506837 8.856838 -0.45428556 -0.07239159 7.6550364 1.2613074 -6.585783 2.6683671 5.5241795 0.39476904 -3.2447422 -1.860589 7.729966 0.054781064 -1.8388633 -1.4461432 0.1760368 4.406397 9.056003 -8.883975 -1.4530265 2.248182 -5.0805054 0.5659331 4.309173 -3.4891114 -8.1394825 2.893983 -1.0398366 0.3442378 4.559844 2.1779952 2.5106971 -4.832711 -3.795215 -0.28622338 -1.7540498 -5.5336185 2.5259566 -4.4040318 10.338212 3.2841396 -2.4811592 -2.253013 -2.4516063 3.9810123 3.5899963 0.80579513 -0.1621267 -3.8626256 8.600004 4.23128 -8.493909 -7.1172204 6.449197 -2.0622187 -5.8220253 1.364273 5.4571114 2.3106503 -4.1393266 1.7243024 1.7104945 3.9532444 7.0802917 2.87123 1.9913666 -4.7721977 -2.7284493 -0.72558653 3.2566633 1.8835881 0.50863063 -2.215939 -2.3562856 -4.866552 1.6834624 3.0077035 -0.25340962 -1.0554906 3.2532246 0.60648066 5.6407948 2.73353 1.3580999 1.8414944 0.18256304 1.0737209 2.6407545 3.3542564 -5.0377088 1.941538 2.4302907 -1.0971763 0.07694002 -3.1344957 -5.411423 0.43449664 -8.249654 1.0546734 0.4160593 0.7234296 -4.15726 2.1658926 1.7106197 6.817003 -3.4815316 -2.975286 0.9477463 1.1474093 0.7147061 0.17754355 0.0292732 -0.3415402 0.70909923 -0.003669709 -0.19366604 -0.18986158 1.1825707 -3.4673574 -0.6645651 -1.0904878 -4.3238263 1.4857814 3.9587104 4.578351 -0.26571184 2.6477041 -3.8492365 0.2785995 4.5984206 -2.7017477 1.4698997 -1.2629231 -0.09245561 -3.7299962 -3.1369731 2.3536444 -1.7974817 0.48430496 2.3082185 2.2749844 3.324786 -0.59694093 -0.067228824 -1.2515574 0.26934803 5.449958 8.358584 -3.203337 1.632195 3.1569915 -1.5495718 -1.0144496 -5.640307 -3.3327358 -2.3141835 5.6910043 5.797245 -1.6199646 1.8905488 1.1285849 4.0519547 -0.92141765 6.8409433 -0.74808806 5.374947 -4.9029965 -2.0433156 -5.638006 0.34964994 -0.6799501 2.3244524 2.4433486	Val-Tyr is a dipeptide formed from L-valine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-valine and a L-tyrosine.
522220	0.6496373 -0.80544585 -1.4073184 3.8962917 -6.1788206 -0.76355934 2.2536566 -1.7293634 -2.2457502 9.749901 1.5881097 -2.2997482 4.3945765 0.672811 0.09916875 -0.46244985 4.141409 -2.4335432 -5.569126 1.6520586 -3.2521427 -1.251468 -1.3245752 -1.9981719 -6.74631 2.317005 -1.1793162 4.5551753 -0.8413349 -4.94382 -5.4553127 2.9347777 0.6859292 7.157335 2.3597202 -0.9954713 2.2698393 2.4206629 2.1730673 4.739337 -1.6115859 -3.104897 3.0251725 0.34085122 -3.3913565 0.079161026 3.2198648 -5.013487 -8.054675 -4.0311537 8.007725 1.3684506 3.2635884 1.6271311 5.0253816 9.981308 -2.073703 2.604175 1.4500386 -3.484636 4.7798834 -5.409664 1.8353233 8.186005 -0.5519214 1.8510906 2.2903564 -0.034587078 1.6498791 0.4075716 1.9808317 2.9067624 -8.1931305 0.96691746 -3.029334 -0.95832694 1.3648596 -1.3521984 3.9812598 -0.9811178 0.06654855 0.09159975 2.052678 4.8266096 0.08411876 -1.9941788 3.9219868 4.2519217 4.5903034 1.900779 -0.38795215 -4.650151 0.21739274 2.0644631 -4.663745 1.5760446 6.562718 -3.0355723 0.0070898086 4.387181 7.0660243 1.6432558 0.075861424 1.5820141 -2.035157 0.35342586 -0.77415407 6.1578307 1.1596159 9.005869 -3.180321 3.2107868 -4.0295596 -5.0822897 -4.063941 5.245672 -2.4762995 -0.38136527 1.7802023 1.2335155 -1.058146 -4.009143 -2.6514862 -3.357933 -2.0364692 -1.288439 3.8721986 3.554557 0.60338974 7.640485 1.3715055 -5.2240534 -4.703717 1.387257 2.2364457 -1.2523997 0.9780138 0.24904087 2.8789904 -4.7597175 -2.8302002 5.1989546 6.004979 2.588222 4.190427 -6.0138526 -4.815691 4.5039554 -2.1463845 -0.8424964 -4.140401 -7.2914143 1.3524574 4.6353426 2.3021321 2.7789378 0.22020435 4.1088753 -0.34868127 3.787929 3.4378433 1.0289629 -4.2147927 3.304183 -5.7685733 -0.52285826 6.63279 4.4856415 -0.8650378 -3.3648248 1.1941506 1.3263823 1.7597814 0.8872518 4.429389 -4.990951 8.244831 0.36954087 -2.6567485 1.5205431 0.110487334 2.285467 1.323828 -2.1204088 0.9523435 2.1345267 -7.3718286 1.5401189 3.1283524 -2.5058074 6.8279986 1.8604604 3.5082383 -3.970322 5.24553 3.6611974 4.9011693 -1.6069232 2.658803 0.19988073 -2.1188602 1.4848151 4.1017528 0.9167948 0.71296716 -5.079734 0.7443513 -3.2036421 2.6020555 0.22359028 2.3320496 5.449516 3.6797721 3.659206 7.9005556 5.436192 -5.0674853 5.010298 4.011758 3.8193026 1.8489802 -5.1067657 -0.5629426 -0.45558745 -6.4459186 -5.55741 -2.314375 -0.4435351 3.1251483 3.0471022 5.9664044 8.106775 0.56179875 -0.47499925 2.1723924 5.381107 -2.5729752 -0.39306512 -2.1269393 -5.3067465 1.7600604 1.7093552 1.0249937 2.2631347 -4.9761972 -1.7857836 1.4245363 -2.6580915 -5.4827824 -1.2199732 1.0635128 4.054572 5.6452127 7.1036882 -2.4746542 2.5192335 -0.32663363 -1.5262157 0.50528944 1.7826262 -0.3395692 2.132867 -3.2404327 -4.766617 1.7203431 -4.2883973 5.5627995 -0.2826556 4.0332727 -3.2198079 -3.3203754 2.128038 0.30813193 2.757752 4.8964925 -3.7711759 -3.732305 5.312456 -1.9103917 -2.8585176 -4.34359 -2.1298845 -7.360879 -2.8675601 2.4449167 -0.89883024 -2.97964 -0.59433085 -1.0224534 6.424809 6.9843245 -1.2714719 3.0635448 -1.6419973 -0.6209058 -3.1334698 -0.15265277 10.4997635 9.866696 -2.4086983	Acetone d6 is a deuterated compound that is acetone in which all six hydrogen atoms are replaced by deuterium. It has a role as a polar aprotic solvent. It is a deuterated compound and a member of propanones.
25200948	6.4874153 5.4831743 -2.8141725 -2.03322 -8.477861 -2.3032959 -5.4419518 -1.258145 4.0415516 10.774516 14.294882 -11.122321 -3.4729125 16.863495 4.7273955 -1.061065 17.655533 -2.4435828 -11.259636 5.2060413 -4.787256 -17.002392 -10.389229 2.9468825 -9.669131 3.7518413 -1.5096873 18.865278 -1.2674267 -11.586882 1.657771 0.18440497 -2.9307036 8.426422 12.995291 1.0087554 -2.014473 6.162474 -7.096805 1.1730078 -7.5299397 6.053368 20.51689 -6.9100165 -4.2866344 -1.1612132 1.0516434 -1.5934937 -3.8682616 3.2135897 8.796761 -8.63964 4.7084765 2.650913 1.1031023 13.350039 -0.019924447 8.9660635 -1.9738605 -0.33425173 10.680532 -7.5567513 -6.1642027 15.777267 -5.919251 -5.6252084 4.975853 7.0143557 2.0583324 -5.4449773 -7.0173807 -0.7318627 -11.3574295 -3.9067607 7.5411487 -5.271635 1.7199703 14.176584 6.08966 7.806684 -3.5285397 -4.2063437 -1.3906306 10.392035 3.0150354 -5.597668 2.0336714 -6.66323 13.593513 -4.7369494 6.0811696 -1.1075914 -5.817281 2.8150978 -2.4757075 9.569312 -0.115650035 5.3086386 -10.154681 -5.290073 -0.10702959 -15.588492 -7.45206 1.6014013 6.5997915 7.3927107 -7.9405994 -14.564164 -4.9437733 12.024459 -11.67781 6.6266747 2.008929 -2.6254754 10.485158 -4.8420825 0.8579808 -5.7134337 6.74553 11.238951 4.210201 4.724028 -5.236777 -4.0600004 13.266135 -13.530033 11.3732605 3.2941482 -2.0497813 10.697992 1.9469106 1.6407868 -12.958012 0.39395824 11.269136 7.6366587 5.0599356 4.4368715 13.432628 11.093587 -7.4212112 -1.217982 0.40004033 7.1052837 1.18638 -8.617332 -10.164629 4.6516204 -2.4243202 -2.7591646 -8.044449 -3.4817944 -11.115896 2.466892 7.1605124 -2.5714746 5.643983 4.7882724 8.524314 -5.8912735 -3.3445125 4.658941 -7.9341674 -4.1375365 -14.735408 -0.41363272 10.977485 3.1526942 -9.780697 -5.8000264 2.730913 7.9644322 -0.6483429 1.0817866 -3.2289965 -5.100664 -2.56504 8.78865 -1.4783467 3.4709072 -5.43661 5.269766 -11.59796 -0.77156574 6.5514736 -0.36782095 -11.60019 6.851135 2.9185302 1.6737032 11.06871 6.9936547 6.4092712 -9.142372 5.1726174 0.76716876 11.712092 -2.694128 1.6335303 2.5019493 1.0123681 2.52679 5.933516 11.91797 3.7557034 6.789173 10.661757 -2.4029663 5.1833367 6.6748023 1.1927255 -0.043685094 -7.3966365 -8.976339 6.498432 -0.57729673 -0.30353218 -3.992015 0.8314825 6.2667527 8.024272 -7.654839 -8.398457 -1.2460587 -1.6341681 -12.963915 -0.47708458 2.5697956 1.595527 6.6667805 -1.3815053 3.134516 4.8394313 -7.698027 3.0260694 4.5965443 5.158951 -2.4958525 -3.033888 -15.6926365 -5.729674 0.9866423 -9.580893 3.1413848 -9.991437 -5.206931 0.50568223 10.812135 -5.397988 -7.647545 3.8763876 2.3728302 -4.5486784 0.68017215 -1.0624182 11.015211 7.3445816 -3.808467 4.976932 -2.4997377 -10.053552 1.4288332 -9.162211 1.8564079 -6.7654023 -7.0460377 3.5850728 -1.0515332 6.4862456 -4.795379 2.4382992 -0.7546063 -3.983156 17.561684 8.195591 -2.390983 -1.8321477 5.0291815 -4.236046 -9.535105 -16.556765 -4.9205656 -1.8349063 1.584624 0.33557877 -6.687544 -14.46122 2.3540232 12.748992 5.5700407 8.364605 -1.9051307 17.547062 6.4387755 -7.0753984 -15.609169 2.6770651 -4.704828 2.6491442 9.44492	3-oxoglycyrrhetinate is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is a conjugate base of a 3-oxoglycyrrhetinic acid.
71728359	2.428047 5.400185 -1.7971203 -7.0850782 -3.1915154 -10.506002 -3.0894785 1.4876539 -3.7675827 1.4193833 3.7437 -8.937885 -1.0505166 -2.314306 -3.2886398 -3.0392306 1.728815 -1.0640366 -6.327983 5.2577114 -7.009133 -3.2561178 -4.954283 -5.974738 -3.8369944 1.2288218 3.334656 6.7887597 -3.3242562 -5.1161656 1.4934242 -1.6294672 -0.5718163 7.3835626 5.7188644 1.4681115 -1.7410856 2.2205722 0.9849745 6.9352016 -4.4234595 0.87711227 0.42698497 0.015208207 -7.9849176 -0.15980214 0.19313513 1.0746335 -2.2882032 4.354738 4.898486 2.271331 -1.3343314 2.2968369 2.3563988 1.753118 3.472404 1.3136202 -2.2343621 -3.410455 1.1777748 -4.7842216 4.8549786 5.418533 -6.8799567 3.9100149 4.5547485 4.7923164 0.057038814 1.4074826 0.44150758 6.565078 -8.195684 -2.520486 -2.5004466 -2.6660626 -4.5617347 2.2917562 2.2894223 9.076017 -7.594694 -4.812266 -4.616865 8.664737 6.315538 -6.8845143 0.0003386289 2.6210513 7.2286754 -1.0922565 -1.6708996 -1.0729208 -3.8884673 5.8208613 -3.4926286 4.529919 -1.0070422 -0.5504348 -4.980633 0.8623426 3.0592911 -2.1717615 -5.083936 -2.5341728 1.378214 -3.2828262 -4.8017936 -1.849294 -3.7390661 6.0536885 -3.5830982 -4.135999 -3.804441 2.9987714 4.6728654 -4.140874 2.8783314 5.1874194 3.9125524 5.719827 0.984825 -0.56629246 -4.2414193 0.18527383 3.1559312 -6.7209644 11.160213 8.725677 -0.08111623 1.7897129 8.522035 1.2672998 -8.482371 7.4485292 6.677833 -1.8000265 -0.98772407 1.6052656 10.725386 1.0241553 -1.6100165 -3.622504 1.5175025 4.6891537 7.3200765 -7.9728746 -3.5538392 6.927419 -4.208141 0.34622258 0.5497451 -0.38399702 -3.6075 1.2057754 0.15430051 -0.4158044 5.7046976 3.7622702 5.778537 -3.4405656 -8.250724 -1.1229229 -4.5805616 -5.9766583 -1.9622884 -7.996624 12.538897 4.329247 -3.9197829 -1.562745 -5.1629214 4.2999215 3.8428054 1.7405698 -1.0124466 -3.0946074 6.9027133 9.197155 -8.7487 -9.193267 4.9564543 -0.9977968 -5.192532 2.4336312 5.40877 1.7612853 -2.3129683 1.0765862 3.5322173 6.2301474 9.238235 5.6125965 4.426868 -5.058386 -3.6739419 0.509431 4.029073 2.124084 2.074718 -0.33576915 -2.0453422 -1.9960861 1.7873513 4.983061 -0.1480663 0.43823966 6.1570635 3.598451 3.3026562 6.000022 3.4755902 -1.8206654 -1.1477695 0.76891994 3.5583768 3.80514 -4.3058834 -2.79625 1.7567567 2.083569 2.6000624 -0.010417081 -4.530537 0.2863418 -7.29507 -0.17035544 -4.2207017 0.814405 -6.9809303 6.051433 -0.38526946 1.9295144 -6.3994594 -1.8858204 4.608795 4.566868 4.0915275 -0.2319919 -0.42095786 -1.0152669 1.2658211 0.69212633 -2.3766813 0.21699928 -1.6943339 -4.1843324 -0.8305937 1.0628569 -5.214545 0.3319563 8.65677 2.8451095 -0.856475 3.194766 -2.2491148 4.447587 5.472648 -3.8524232 2.9228234 -1.2465491 -1.2252147 -4.1653175 -1.6110823 1.2153463 1.1537066 0.6878765 2.430856 3.4836032 6.577383 -1.8889656 -2.6632814 -0.17982402 1.6813304 4.017116 6.939225 -3.217719 -1.7413244 -1.6687485 -5.049152 -2.9687543 -5.660025 -0.50979173 -0.6713919 1.3048228 3.9604979 -2.4234207 -0.31523755 0.29578918 2.3618546 -3.6228538 9.068233 -3.156748 5.612525 -4.763088 -3.397978 -8.859973 -0.18427935 -1.1481634 2.9083776 3.7620418	Val-Asn-Pro is a tripeptide composed of L-valine, L-asparagine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine, a L-asparagine and a L-proline.
65098	0.31337088 1.5398673 -0.8835628 -1.7306126 0.10747529 -2.1717863 -0.3960855 1.6034809 -2.0008345 0.59408 1.7732053 -4.188914 0.27823192 -0.51643056 -1.359309 -1.374597 -0.73759127 -0.44839236 -3.784778 1.3978041 -2.416886 -2.4955335 -0.4506942 -2.590271 -0.651293 0.89860976 -0.03561707 0.61729443 -1.6264931 -2.900919 0.1433502 -0.9443714 0.64885205 2.4910233 1.6017023 1.8925556 -1.0593338 2.095259 0.47015238 2.8437335 -1.1134559 -0.3395242 -0.5240741 -0.86971515 -3.0624225 0.8391499 -0.509542 0.8392189 -0.64895296 1.8346739 1.4246203 0.77003396 -0.11589974 1.5128018 1.0044869 -0.09925629 0.86519206 -0.4795395 -0.12525594 -1.3521435 -0.8399569 -2.8293912 2.5538893 3.8729577 -1.1045899 1.9074563 1.0786053 0.3934738 -0.1676252 0.85376287 0.68882084 0.866888 -2.4953578 -0.024213824 -1.1961836 -0.10237352 -0.6490892 1.2452395 0.052459955 1.6464354 -2.298645 -0.85985357 -0.030423358 2.370733 1.2082888 -1.5111285 0.141525 1.240295 2.403185 -0.32718542 -0.054689385 0.57284284 -0.20529655 0.981316 -0.13358624 1.1725402 0.39441144 -0.49167454 -0.20827015 0.5935205 1.3937829 1.0225072 -1.2119136 -0.9251766 -1.2152306 0.11273806 -0.26018783 0.6197298 -0.919112 1.0975189 -1.0873252 -0.8652135 -2.303204 -0.5218669 -0.06837198 -0.4788015 1.0774335 1.8151877 1.8489611 2.0777664 0.9842458 0.5616566 -2.2260993 -0.5835253 0.18237346 -1.6116917 2.6651893 2.9754057 -0.55130875 -0.0038556308 3.3717322 0.2432062 -1.9710156 1.7088754 2.5404074 -0.05376567 -0.35275525 0.7551414 4.645724 -0.19251518 -0.8134787 0.35343885 0.02968961 1.6027972 3.5689194 -3.5728068 -1.7589568 2.1626024 -1.3643477 1.2386717 0.49329668 -0.39919204 -2.7128918 1.1802843 -0.12225632 0.83954304 2.7933474 2.0856686 2.1620574 -0.5307197 -2.5069697 0.2800825 -0.97741574 -1.9612539 0.78460026 -2.0896134 3.7412426 1.7455877 -1.3266298 0.4369882 0.27131397 2.545891 0.6014838 0.52071315 -0.59752035 -0.2834223 4.8928146 2.2918954 -2.8524072 -4.0520005 1.4582678 -0.8474416 -2.631569 0.295722 2.8888211 1.7635133 -1.0420021 -0.5254837 1.721908 1.3998171 1.705918 2.9479997 0.8094783 -1.5627356 -0.51774395 0.6674113 0.6747001 1.1583968 0.733251 -0.789047 -2.0762792 -0.5048988 0.4166245 0.97580504 0.014357176 -0.47276333 1.188218 -0.018297948 1.4169763 1.401049 -0.0799001 0.35811424 0.30888206 -0.63526165 1.2146091 0.57034403 -1.8115631 -0.55731744 2.1627412 -0.42719048 -1.4229468 1.4100178 -1.8545218 1.9293345 -4.6356483 0.38163042 -2.4148722 0.3521317 -2.3154173 1.4862114 0.353119 1.8516128 -1.7388977 -1.6916506 0.7789309 0.6700777 1.9384022 -0.3739924 -0.7187455 -0.83250993 0.0028991997 0.13010502 0.59242624 0.43984815 0.36960107 -1.3414247 -0.1319941 -0.7805222 -1.6610656 0.46684772 2.130069 0.8327502 -0.9700804 1.201424 -0.4425765 0.11384508 2.274887 -1.8494171 -0.0012631342 -0.026628822 0.19525592 -1.7899504 -0.7567839 -0.7198699 1.5968387 0.6444779 2.0794723 -0.18182833 2.2448924 -0.8814315 -0.91327983 -0.7499599 1.2240846 1.251848 1.7655023 0.18304026 -0.57523257 -0.101150066 0.39108697 -1.0148025 -2.3554847 -0.70194757 0.2547478 0.6353277 2.7394118 -0.55705965 0.8281081 -0.22327182 1.5703211 0.20133778 3.6480126 -0.61964834 2.2820644 -1.5985876 -0.5224525 -3.2516491 0.34918308 0.38012785 1.2378291 1.5887289	L-2-aminopentanoic acid is a 2-aminopentanoic acid that has S-configuration. It has a role as a bacterial metabolite. It is a (R)-fenbuconazole and a 2-aminopentanoic acid. It is an enantiomer of a D-2-aminopentanoic acid. It is a tautomer of a L-2-aminopentanoic acid zwitterion.
86289291	-0.57544243 3.046614 -0.9291773 -5.2353425 0.24662076 -9.416427 -4.9314766 2.72306 -2.6720095 2.3738024 10.135446 -8.580045 4.082334 8.029369 7.0281124 -0.35108623 4.866474 0.36476976 -10.904909 4.89896 -3.6309264 -7.0797696 1.8862965 -7.911376 0.9020905 -0.7688268 2.6230266 8.989813 -3.7071788 -2.8065097 -1.4696875 -2.344896 3.470975 3.7276475 1.6446767 4.546901 2.5381887 2.3263261 1.5269222 0.09507108 -2.0340624 0.27735758 -0.61309177 -6.7298656 2.2704809 -0.18805729 7.2331886 -3.6562982 0.6784308 5.9536653 6.534323 0.98150134 1.265408 3.563044 -2.0461054 1.7590564 -8.104621 -2.4125748 -1.0696592 -0.8739428 -2.8432112 -1.9781554 -1.5620141 0.3118744 -0.8231882 -0.33027628 1.8473262 1.9407952 -1.3287734 2.6535447 5.336684 -0.64853954 -2.3082664 0.17031813 -4.248442 -5.564536 -7.992276 8.66049 8.924674 7.7131977 1.8666339 -4.891093 -1.1046896 -0.14982188 1.2471963 -2.2147324 -2.912252 -2.1233199 8.676625 -3.1053457 -1.1774961 -5.5064006 0.07039658 0.39252985 1.1517661 0.80991656 2.4937794 -0.22061263 -7.9011045 0.9071151 2.5202582 -7.239382 -7.3971624 -2.2055728 3.3607857 0.85965663 -1.164348 -3.8230627 2.8576066 -2.5297937 -3.4973283 -2.038663 -3.2655623 -1.7338704 6.905128 -3.70118 1.1847949 -0.044997834 1.7728878 7.6097517 4.844329 -1.5582998 -3.7717402 -3.3215783 7.7921124 -6.6118517 4.1154027 6.5506716 -3.8784614 1.2234151 2.001621 -0.33782822 -9.074436 -1.7846467 8.681918 6.15096 -2.0073154 -6.0732384 5.886798 6.8319535 -2.2821884 -0.3335908 -2.3473182 4.0347447 9.2815485 -9.76824 -2.7029452 1.0664513 -4.9261107 0.5284112 7.1608086 -2.818995 -13.207381 2.7275174 -2.5369503 2.5331745 4.877064 1.1955868 -0.42168236 -7.0450234 -3.1464257 0.6718583 0.8756906 -2.9097867 8.958992 -2.9311411 9.817896 4.782095 -2.853953 -5.0409174 -1.2484936 3.4331439 6.257918 -1.2962093 0.99341416 -0.81776786 5.078678 0.7012327 -3.4079535 2.9678752 5.236684 -3.7234943 -10.523198 -3.8339295 2.5339 -2.6856222 -7.0938644 2.2297838 -2.0225904 2.3012867 5.8157353 0.7235143 1.7788055 1.0031705 -6.2600536 0.81196016 7.037549 -3.2906542 -0.62643963 -1.5658596 1.3777666 -7.6919622 2.532864 2.8182383 -2.40245 -2.1724937 0.32175696 -3.1286309 6.313024 1.6150365 -1.3998625 6.4589596 1.813527 -1.7802914 4.7533784 -0.650245 -1.4832382 2.0591125 0.15005068 -3.0915284 2.1027675 -4.530977 -7.0900745 -0.2937891 -6.081333 0.52399975 5.304143 -1.6989803 0.9817723 -4.343799 4.511416 9.153117 2.5056815 -2.4531324 -4.0307913 -1.3083075 -3.739582 0.09259616 -0.17240292 -3.5512176 0.6974395 -4.208071 -3.5355039 -0.26751044 2.679149 -1.0046062 0.5619837 0.626754 -1.9060792 2.8899763 1.7876564 6.87797 1.4907776 1.539567 -4.1075606 -2.0653121 3.0397658 -4.882991 1.0168461 -5.6600995 0.98606205 -6.823465 -5.513302 2.144208 -7.624486 1.3809351 1.6691118 1.701839 1.161564 3.2243836 2.7887669 -2.629934 0.8086319 10.845788 5.107749 -1.7977052 4.378857 6.4162374 2.4092827 -0.50568 -8.702501 -3.685914 -3.7315736 5.387247 5.3485236 -4.7864065 3.8627648 -0.04097995 5.469242 2.8038108 1.0579755 1.3078612 3.7105267 -1.0822649 1.8423796 -4.227759 3.703754 -2.0150254 3.6586943 3.3295605	2',3,4,4',6'-pentahydroxychalcone(1-) is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone.
15478	6.6954846 7.00232 -1.9929571 -2.1199124 -3.6870108 -7.2509747 -7.643537 0.1573733 4.1966496 9.457169 8.18182 -7.484113 -3.223009 13.358109 3.72956 1.8460789 14.179766 -2.1322124 -11.804814 7.4240203 -5.0044613 -12.348736 -11.314182 0.64186543 -10.323904 0.9689165 -0.02791351 15.735743 0.45054314 -6.8286185 1.842524 1.3995638 -0.7801472 6.599971 12.12663 0.1449809 -1.2035646 6.5067472 -5.436514 -0.7979142 -8.465167 2.8544781 13.930466 -0.55258024 -0.18585792 -2.9916804 3.718402 -2.834309 -3.5989654 5.3727727 7.455695 -6.6457376 6.26078 -1.8951938 2.5641382 8.554993 -1.971329 7.36965 -2.334383 -0.71907127 8.893747 -8.292963 -4.9432445 12.727815 -4.118187 -3.7319038 3.0479074 6.1438236 1.3110324 -3.6153638 -6.233098 1.3718255 -5.824009 1.2994998 5.557228 -5.488941 -3.0340266 13.197237 4.8445764 4.830588 -3.8318636 -2.737924 0.5529909 9.426129 1.5510558 -9.384098 6.8870673 -5.6743984 14.668378 -5.8466153 5.266883 -1.8359568 -4.509605 1.2248623 -5.3785114 5.2812133 -0.8822026 1.7105167 -5.7265525 -3.4226434 1.2531847 -10.193392 -11.16696 -0.41570643 11.225677 5.719696 -7.4234405 -8.461305 -5.9365034 8.856145 -10.551937 4.116291 8.664652 -0.3272007 11.202928 -6.829267 -2.5755095 -1.7332029 7.1767364 7.7467523 3.2970102 3.335313 -6.804551 -2.075824 8.853136 -12.087729 10.2559185 4.820691 -6.0928535 8.570503 1.7002825 4.4981456 -10.03563 2.5779357 11.615898 4.339492 7.4927564 2.5686734 7.8159976 8.872318 -4.8196845 0.910704 1.2746863 4.0389085 0.9836001 -2.6987994 -7.4357433 6.102989 -5.5320396 -1.0450168 -1.8029354 -1.4623483 -7.867932 2.2025955 4.5192785 -1.101043 8.185324 3.771329 5.99148 -3.8339396 -7.377204 1.5995712 -7.4851484 -3.4251199 -11.8658495 -2.632513 13.507269 2.1104617 -7.394848 -5.3380265 -0.27787313 4.040294 2.8853023 0.15172264 -3.4432383 -2.3850148 -0.17087537 8.61662 -1.6938382 5.9586945 -5.1040716 5.4132586 -10.892387 -1.0705888 4.6505756 -0.011929549 -3.1213639 -0.37715855 2.9540715 2.0561256 9.064391 5.324349 4.707689 -6.1118946 2.774095 3.5163064 8.665226 -0.99263656 1.8645321 5.2501945 4.4134192 0.6036669 5.1334753 8.449017 6.974805 6.0603876 4.1886253 -1.5665395 2.8937163 7.8676467 2.3001738 -0.6269303 -6.195186 -7.650561 2.23034 3.1125705 0.9334106 -3.9945195 -3.2331715 0.8379168 5.9581156 -9.153102 -2.9806416 -0.9388385 2.878209 -10.587644 -3.1757689 0.19459449 2.4028914 4.1088614 -0.14606735 -1.6578339 6.981109 0.62146795 0.9723872 4.6172967 2.6064017 1.6991248 -1.9004292 -9.691023 -7.5726833 -3.7838678 -7.6537013 3.6301548 -5.045747 -3.3774335 -0.8579873 5.54052 -4.000111 -7.479928 3.8989253 1.5203091 -2.3886185 3.6191337 -0.19326776 8.553699 4.807361 -4.39259 1.0327765 1.4890242 -7.6726394 0.46722192 -4.2527227 1.5554057 -6.0987372 -6.746221 1.5323635 -2.456778 5.306047 -0.30907387 -0.1599988 -1.2843434 -4.7887344 7.8454943 10.607749 -1.0646226 -2.6589763 -1.0707431 -3.623258 -7.072326 -11.191648 -5.037682 0.9109835 2.5811787 0.113982975 -10.051808 -13.618693 -1.3334223 10.614072 4.117909 1.4688245 -2.7296948 15.176312 2.8894103 -3.254218 -12.923702 3.2312353 -4.1133738 2.4897075 7.7414875	Digoxigenin is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has a role as a hapten and a plant metabolite. It is a 3beta-sterol, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is a conjugate acid of a digoxigenin(1-). It derives from a hydride of a 5beta-cardanolide.
52921818	5.422802 10.409236 1.9774795 -10.271922 -0.83614373 -7.7959266 -8.451392 3.8565073 -16.128403 10.610666 18.404102 -11.904726 6.3634152 0.036456615 1.5067499 -5.99264 5.017415 11.426317 -17.4577 2.0521016 -2.3835888 -1.958142 1.999053 -17.843071 -7.1632032 11.540337 2.1705906 17.545444 -8.64321 -8.655499 0.844591 -9.218561 -4.9359426 7.4793 19.50302 12.303647 -3.6431649 19.373896 -1.3876003 11.026381 1.6490167 -17.453106 -3.1483533 -2.304337 -15.292001 3.248714 -2.125784 3.8709915 -4.301017 8.539547 13.82299 9.790994 12.139228 10.650934 5.3424034 -11.473523 -1.9426516 0.57229203 1.8092957 -6.7543316 -0.61155045 -17.67008 -1.5751821 21.587885 7.887161 1.349934 1.2566335 -0.56811017 7.2371125 -14.742433 5.2818103 -5.118368 -5.6730886 5.414 -1.5748994 4.5981355 -2.8839393 13.328817 6.074176 3.1347485 -7.955187 0.442096 4.1967034 17.627222 4.1514673 -0.70563567 -0.8751941 0.3377094 18.647236 -14.339698 4.48609 8.084207 14.139119 -4.9445014 -2.406703 -2.7465904 -1.0845577 1.0086095 4.877425 10.2630205 7.919299 4.1474576 -9.103846 -1.0441103 -14.987071 11.015164 0.437702 2.943193 8.563975 13.7550745 -7.7114434 6.3399053 -17.604485 -7.5659704 -1.0137876 2.3415525 -10.497152 12.002798 11.063154 16.458616 23.389275 2.9198265 0.8783162 1.0700765 14.17895 -30.61245 14.098474 21.697077 -5.666553 16.02997 17.911554 -14.833243 -6.4904623 4.281795 12.945576 -7.20569 8.28143 1.616772 20.080185 4.1482096 -7.3380156 1.0974518 5.0485888 7.7836757 16.020826 -26.006742 -8.322577 18.250658 -13.772163 -1.133679 0.8062375 -3.5237014 -15.13482 4.349877 -6.9051332 4.611614 2.2892234 15.929443 24.78561 -3.7073898 -17.256012 8.660472 -4.5593553 -9.5233965 16.294277 3.4296596 4.504674 18.418396 -5.436081 10.796835 1.8414668 12.130756 -1.546575 5.1300015 -1.0068526 2.8637877 21.121414 4.8403535 -15.698353 -12.309047 0.8976179 4.449754 -7.214379 0.18622437 13.475705 5.3770313 -6.274375 -2.342952 8.598667 13.904563 3.4194846 18.808207 -0.8655893 -2.4329448 2.9749074 8.5704565 7.9464073 9.18648 11.275474 4.5622735 -4.109309 2.2490487 4.262442 0.77827734 5.6679063 -12.205414 1.6979976 -6.785237 3.2723732 -4.0738535 -7.4453244 3.6011848 13.281527 -17.509895 5.9712887 -6.2930226 -2.159972 -10.327186 11.789513 -7.9846616 -7.250879 15.65414 -10.749501 6.443007 -29.801792 8.214877 -13.163936 -2.9112434 -9.94858 11.516047 6.2391253 2.6661048 -4.4559855 -8.929356 3.3499942 1.1112423 18.587736 -2.845593 -12.474036 -6.3981147 -4.3533087 -4.462834 3.9034398 -3.7876444 0.31253523 8.408115 -0.945105 -1.067654 -7.48734 20.180094 14.271732 1.0799868 -2.91722 3.5646245 6.505182 -8.809188 15.136761 -7.265101 -16.175295 -10.315277 6.3513765 -8.821341 -5.532073 -7.5444894 5.1351852 1.7409879 9.303869 -10.26264 14.578116 -4.47881 -10.699947 -4.6340537 0.24177378 4.5430627 -4.38902 22.41812 -3.8856678 0.35001862 14.202369 -9.370135 -11.994363 7.4707747 -5.812569 0.96157336 12.834943 12.929844 2.8167787 -6.001894 11.646435 13.007141 9.294112 2.8835864 8.393151 -0.34544173 7.5602984 -4.2491207 7.306604 0.48403573 3.370134 4.7228427	(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.
9865528	-1.6331853 9.293695 -2.4644766 -6.797582 4.40043 -6.789382 -8.609507 5.5408864 -8.292219 4.4174795 5.316843 -7.2726717 2.9798949 5.334454 3.5139587 -4.3757763 0.60861236 1.1997756 -10.626993 4.956762 -7.2815933 -4.8404503 -2.9206533 -10.05652 -0.63795245 2.986382 0.7374375 7.208042 -3.8226035 -7.493109 -1.4785166 -1.9774458 2.3068516 4.958285 0.59490454 7.3737435 1.5480531 4.7436924 -1.6855013 2.6317196 -5.2440705 0.74587554 1.9899131 -2.548556 -6.264682 -2.7136843 9.157294 -4.616487 -3.0979948 4.718703 7.549638 3.7690432 4.6917305 3.49676 -1.648297 -1.9164239 1.0770015 -4.4444656 -4.3960094 -2.748098 -0.5802022 -2.0081525 2.9854786 3.5359027 -1.6457553 2.49176 -0.5204427 0.37386602 -2.8005538 3.2216241 1.2374846 6.2874484 -6.985315 0.56402504 -4.16646 -0.4700571 -5.826415 5.1997066 6.728069 9.562163 -0.31016707 -5.6754766 1.22925 2.1360054 -1.4497796 -0.7035675 3.1379707 0.10394796 10.545907 -2.4206734 -4.5309334 -6.8055897 -0.88142526 3.9670377 0.6501433 2.5143213 0.344271 -1.2596881 -7.2666698 2.0351267 0.5160787 -4.4186454 -7.6169906 -4.705521 4.0438275 -0.23494604 0.24857792 -4.0641513 2.001519 4.755372 -5.682381 -7.155139 -10.092227 -3.135101 7.060541 -4.30877 6.8659954 2.549717 -1.4935951 8.680681 3.8697245 -4.0518527 -7.712442 -0.26913935 10.205233 -8.808682 8.5391 7.7527847 0.37707442 4.125507 9.911229 0.08169929 -8.867692 4.645129 8.173069 -0.58239424 -5.572254 -5.461876 5.603636 4.0191064 -3.9666057 -1.1078452 0.67322665 5.6531057 12.078332 -10.526947 -2.5316741 5.1971483 -11.995103 3.6822004 11.912985 -6.0518937 -12.1862755 2.942449 -3.6931813 -1.2730869 6.7553077 2.5977063 3.608953 -11.354993 -1.9080647 -2.168489 -8.022225 -5.836194 7.568483 -4.449114 12.888058 4.978475 -0.9274698 -3.3257623 -2.5591636 -2.3549035 8.603542 -1.3936708 3.5906405 -5.058699 8.159864 0.9170755 -9.614015 -4.5947742 10.572342 -1.7533398 -5.030069 -1.5641292 8.114542 3.004983 -6.20581 3.1183488 -0.90592676 0.26809078 12.426727 -0.6597507 -1.0707328 -3.8870845 -6.5642524 -2.0285313 2.291834 2.1987143 0.67585516 -3.332192 -0.4266174 -12.7939005 3.9451814 4.2011395 0.7846579 -0.45303273 0.50986975 -2.0995438 7.9044247 3.0595245 0.5785547 9.345828 4.4855776 3.2615333 5.4267445 4.527956 -6.4671807 4.517949 -0.40971708 -4.0866256 4.413777 -9.677463 -7.9957814 -1.4643178 -12.383425 1.7774166 7.150707 -3.1027956 -1.1784685 -2.5461779 -0.12971596 9.702915 -0.31328568 -5.3626885 -1.1343616 1.1446098 0.211953 0.057428133 3.302664 -0.19989233 2.674662 -5.3526735 -2.255522 -1.3428729 1.556443 -2.8381202 3.6693566 -1.4939047 -4.1685977 5.311231 5.3091283 8.129136 4.350116 0.5932901 -6.89699 -0.0378401 7.364525 -5.0300617 0.7730664 -8.66938 -0.925181 -5.2661614 -6.411579 4.225208 -4.215925 -0.52348125 0.30548984 3.9011226 3.9572532 3.9814618 -0.057005867 1.1890823 2.375918 7.000909 13.217043 -6.1144543 2.88395 4.088342 -0.44688052 0.59132963 -7.6238685 -8.588605 -4.3613653 6.9072757 7.116589 -2.8041272 5.794843 1.120448 5.626211 -4.1961007 5.645738 -0.86615205 6.868181 -3.6816273 1.0185267 -8.397691 1.8588083 3.3739126 0.8736663 3.9946685	Mirabegron is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has a role as a beta-adrenergic agonist. It is a member of 1,3-thiazoles, an aromatic amide, a member of ethanolamines and a monocarboxylic acid amide.
21145065	-0.26988265 1.9320987 0.7065847 -4.5127764 -1.0453701 -5.67856 -0.6974696 3.3035066 -2.3981414 1.820483 3.243149 -4.4065576 1.028716 2.15385 1.9932997 -2.3839016 1.2720867 0.71754986 -5.2221174 3.2472868 -4.213552 -5.471026 -2.0476356 -5.3201513 1.2066755 1.0861442 1.4013138 3.998602 -1.835855 -2.6366956 -1.5244403 -2.9831297 2.1919377 1.1706877 -0.18792628 3.173831 0.6313372 2.2513552 0.6238215 4.1773777 -3.2284017 -0.44458014 0.7832235 -2.2092133 -0.2005286 0.8008907 4.187388 -1.816424 -2.3182805 3.2596538 5.625897 1.390112 2.2910058 4.3855853 0.81044924 1.2523502 -0.8701453 -2.4412482 -1.4664025 0.07205249 -0.2097199 -1.8727942 -1.0747602 0.019226566 -1.9715881 2.157039 1.3922586 -0.00907667 -0.40291122 2.6390188 2.5794914 0.66720504 -3.2323375 -0.91052103 -3.101796 -3.155326 -2.9377725 1.1548659 3.3222811 3.339566 -1.3251656 -3.6600077 -0.61653876 -0.78687084 2.3516898 -1.3416396 0.27169734 1.4905626 2.7350466 0.00891199 -0.78041595 -1.0829611 -0.7664761 1.9236965 -0.33811265 1.9490134 2.1066544 -0.31713068 -4.651412 -0.058505677 2.4457846 -3.1792169 -4.596074 -2.9977684 0.29582536 -1.1990823 -0.86229867 -1.9972539 1.4324371 1.3000097 -1.5567517 -1.6614182 -3.3707113 0.6678343 3.5087135 -1.3581582 3.7803774 0.3778866 1.2968986 3.2639244 2.2054927 -1.8004689 -3.745617 -1.2640393 2.6923466 -3.2210994 3.0463765 4.398691 -0.6059305 0.40944636 4.2238584 0.53911984 -5.9570994 2.070282 4.877022 3.43537 -0.7789259 -2.7333264 5.6298685 1.876761 -1.4100562 -0.51361537 -1.5283478 3.3516653 7.04476 -6.9604406 -0.10065892 1.9500886 -1.9394953 1.4952439 3.6292245 -1.8144939 -6.8322253 -0.43159902 -1.2105459 1.3584557 5.8985896 1.0135456 0.007998042 -2.2963164 -3.4876204 1.0192174 -1.4419763 -3.2114317 3.6382346 -4.636017 7.239329 2.5196238 -2.1144438 -0.7508694 -0.122949064 1.5061674 4.6818423 -1.0712205 1.3475049 -1.2430061 4.3121567 1.7524252 -2.9564555 -1.4617578 5.421392 -1.1803391 -4.4845867 -0.57598025 2.0155888 -1.22486 -4.3997164 3.4675362 -0.26419446 1.0452414 4.6263523 1.4629431 1.2836635 -0.6308243 -5.2770343 -0.234626 1.8042734 0.3151162 -0.35926515 -1.7719389 -3.2525692 -6.141172 1.5915463 2.5064416 -1.7491224 -1.5002944 1.0706385 0.29347792 3.3568199 2.9405112 -0.45496935 3.3942049 1.6622088 1.4712174 3.886347 -0.7831964 -4.630992 0.51289696 1.3650298 -0.91927147 2.1160414 -0.86991245 -4.8500495 1.718166 -5.7915397 -0.0062842146 3.9959111 -0.20883206 -0.7622436 -2.0125568 1.9758589 5.4328504 -1.0166817 -2.1276531 -0.17861082 -0.267859 0.20988357 -0.7974179 -0.5368248 -0.111790024 2.0726223 -1.8960023 -2.601854 -0.6680803 2.5082767 -2.8906288 1.268256 0.8676511 -2.7443287 1.1072812 2.2621818 4.7245917 0.7308583 0.86460316 -3.831934 -0.45765492 2.85611 -4.1417866 2.7421513 -3.614087 -0.21052265 -4.8500547 -0.39045513 -0.05605653 -3.3600092 0.62583566 1.0308679 1.2373607 2.1517315 0.5195641 1.1501017 0.68742174 1.8885058 6.50697 5.3472166 -2.7252588 1.4966265 1.3110471 -1.3387654 -0.012285501 -4.556679 -2.3964763 -3.632444 1.377715 3.7160664 -2.353585 3.0849817 0.94487345 3.1350353 -0.15271847 5.0433574 -0.47224835 3.0758872 -2.0779188 0.6680432 -3.0320067 1.6816034 -0.08618887 4.0358777 2.6008317	4-hydroxy-3-iodophenylpyruvate is a phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate base of a 4-hydroxy-3-iodophenylpyruvic acid.
44224052	-0.16725926 0.8894754 -0.3164352 -1.706333 -0.84027976 -2.890703 -0.14139965 1.4049819 -1.4141871 0.84422153 1.8975065 -3.7987976 0.27164224 -0.3715427 -1.6186526 -1.8132231 -2.0512402 -0.34506255 -3.372449 1.6503167 -3.6398132 -2.487682 -2.6228664 -2.2442741 -1.2076435 1.9647253 -0.071886875 0.45802867 -1.0289943 -2.786749 -0.23297921 -1.9655052 0.86834484 1.7786202 2.1729522 0.45490783 -1.0879169 1.7618204 0.85108066 3.5333006 -1.1994389 -1.1766407 -1.1166964 0.45500806 -2.7737126 1.2222078 -0.18232146 0.34354055 -1.9807334 1.1361084 2.477621 0.14653276 0.120006055 1.4332502 1.6651604 0.10223164 1.3259182 -0.36408627 -1.1157277 -1.0862999 -0.83056396 -1.5030414 2.4788098 2.30095 -1.955486 1.8685033 1.0412273 1.070087 -0.8567363 0.43056896 0.9669109 2.358763 -3.0796976 -1.1918778 -2.1526015 0.15028048 -0.90884167 -1.0692081 -0.60285807 2.0618865 -2.1199093 -1.3418615 -0.9601286 1.576871 1.1034219 -1.3244452 0.60973316 2.1793742 0.33461565 1.0181293 -1.1505308 0.33785573 -1.0891547 0.8966571 -1.4962012 1.0875336 0.95508236 -0.6984922 -1.3757954 0.34640524 2.2989914 0.71039677 -1.0071174 -0.9342404 -1.3094689 -1.6241534 0.7809525 0.27707213 -0.3403239 0.9239754 -0.65435416 -1.3708934 -2.1093233 0.07992288 0.867783 -0.25235105 2.1675525 0.003975844 1.9689517 1.5717311 1.3114016 -0.9720857 -2.4836307 -0.08564169 0.06567271 -1.3130116 3.156164 2.9319057 0.38313198 -0.6142188 3.4718394 -0.10668184 -1.4459922 1.1149827 1.8014586 -0.32484725 0.04198541 -0.06926717 4.046041 -0.9014738 -0.41298258 0.13207331 1.3875906 2.427396 3.349715 -2.7745192 -0.67151797 2.2217224 -1.6466262 0.60820746 0.13626921 0.2174716 -2.909559 -0.25711972 0.23389211 0.5511724 2.5278676 1.5288498 1.1962174 -0.19087341 -1.5241833 0.89141154 -0.7123228 -2.4776871 0.7462562 -3.5461812 2.932462 1.4392515 -0.46525115 0.50801307 -0.8937183 1.3002046 0.3938347 -0.33465338 0.33163595 -1.1629015 4.187179 1.4563491 -1.3596603 -4.469896 2.5022616 -0.33716992 -1.4724962 -0.59844005 2.6309028 0.43066907 -2.0182023 -0.36262488 1.9786984 1.4235761 3.613726 3.4253075 0.56815493 -2.0097115 -2.053007 0.9386255 0.041917674 0.8334147 0.7389623 -1.6748908 -2.4724762 -0.6366883 1.481715 0.74370545 -0.039615076 -0.60908645 1.365318 0.27289537 1.8827038 1.3050566 0.07256485 0.5208849 -0.12163196 0.90041584 1.5193584 1.32983 -2.0244727 0.40711483 1.3177085 0.4349181 -0.4169192 0.6345291 -1.5975045 0.9751676 -4.512188 -0.18372098 -1.6319908 -1.1923845 -2.8898842 1.8952427 -0.8375786 2.7113338 -2.1463556 -1.933066 2.0557568 0.6411491 1.8719144 -0.9024378 0.49199325 -0.3073045 1.6467407 -0.042134687 0.24398722 -0.6534842 0.37103024 -1.4614503 -0.5741753 0.16871479 -1.4678037 0.81537867 1.908612 1.7850254 -0.28452018 2.3455775 -1.1914701 0.8963111 2.2371087 -3.3666127 1.0874072 -0.062459268 0.21031514 -1.8129236 0.082880594 -0.4851631 1.4236504 0.79318297 2.3929865 1.2742245 2.8052285 -1.0129937 -1.5467007 0.8062556 2.210298 1.9203956 2.5382407 -1.07565 1.2388536 0.23722224 -1.2499466 -1.3365813 -1.617727 -1.4473115 -2.0727987 0.057188053 3.0803986 -0.87366754 0.48452133 0.50380486 1.1790875 -0.7392464 5.19898 -0.15276575 1.2439204 -2.2498431 -1.1629196 -2.3593397 -0.9609145 1.3093691 2.3123236 0.47186685	Se-methyl-D-selenocysteinate is a D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinate.
7487	0.3021372 4.663403 -0.860676 -2.4730525 0.074909344 -6.1914682 -4.0402737 2.7925684 -1.4706367 2.4939425 5.3512106 -4.077279 0.7376012 1.674339 1.2947685 -1.3733658 -0.5167465 0.047820747 -4.1608624 2.1018784 -3.1968942 -3.0771494 -0.7105751 -4.0191364 -0.98538667 -1.1444306 -0.21975726 3.898115 -1.6841601 -3.0423195 -1.8980789 -1.9837515 1.6752932 1.0172902 -0.22966109 3.6406572 0.866362 2.4863234 0.8631868 1.9204277 -1.435228 1.1421788 0.46204558 -1.5139016 -0.7014717 -0.12259799 4.3036118 -1.9640951 -2.6871204 0.8300958 5.2965884 -0.956894 1.8436363 2.9692435 0.72771966 -1.670413 -0.67506754 -2.881432 -3.5297747 0.6494117 1.1717069 0.35549548 -0.11165946 -0.39128625 -1.0572422 2.809368 1.8056198 0.9782082 -0.023841111 1.3311287 0.80165094 -0.5262596 -0.45920378 1.6052483 -1.4936274 -2.7143428 -2.6860225 1.7451231 5.197608 1.5204237 0.022728622 -4.3593907 -0.90092856 -0.20334291 0.71803975 -2.746442 -0.16276723 -0.19232363 2.4435663 0.9947886 -0.7752806 -1.9397523 -0.041040674 1.9897947 -0.61708105 0.8290403 2.6946187 -2.1480267 -3.3574321 -0.8311649 -1.6541394 -0.63750565 -2.4430735 -1.720388 -0.46866608 -0.051979706 -0.28217745 -4.003504 2.3223405 0.8769772 -3.3132114 -1.9894274 -2.3906186 -0.6579178 2.454939 -1.8550334 0.015377358 0.899245 0.44662666 3.320642 1.2136716 -0.8539724 -2.3609784 -3.58878 4.177522 -2.2823074 3.3191094 3.8444872 -0.1654166 1.1616585 0.989862 -0.97984964 -4.5314083 2.2539449 1.0899853 2.0446289 -0.3817248 -4.062371 3.209734 2.4435034 0.9720224 -0.7681161 -0.8010718 2.7812386 5.800406 -3.5490718 0.023190126 3.7142327 -2.2742677 0.5381677 3.37787 -2.5737298 -4.9985394 -0.7166354 1.2387309 -0.2825504 2.2497869 0.33964825 0.6012726 -1.8972623 -2.3723571 0.027294245 -2.2974176 -1.2558938 2.2795904 -2.0500958 4.9773035 3.3097682 -5.015779 -3.1024706 1.8355958 0.9265076 3.3181148 -1.3730879 2.474182 -1.7513819 5.7133503 2.3110445 -3.0225081 0.24931668 3.2863696 -0.10939368 -4.4331465 -1.1518003 0.4755964 1.2762518 -5.0763674 2.2562425 -0.66500807 -0.50590193 4.354801 0.73794806 -0.32730287 -1.7205195 -5.098299 -1.0454948 3.0413172 -0.06582055 -0.95144135 -0.4420894 -2.8486025 -5.1871433 1.2231503 2.7535045 0.67912084 0.3958444 1.8923073 -1.0802712 3.6979415 3.3330023 -1.9945787 3.8343565 0.42829606 1.4230018 2.2466679 -0.22861393 -1.0496709 0.3010158 -0.3207409 -1.2300274 1.433299 -2.3134031 -4.4640675 -1.825182 -2.283485 0.6457536 6.3046155 -2.147844 1.0440303 -2.3545249 0.74313253 5.5963297 0.60477227 -1.1213688 0.2908836 0.85446835 -3.207937 0.7161815 0.9698584 -0.16577467 1.3608366 -2.0939775 -1.9943879 0.7096416 -0.5330618 -2.1478171 3.8768938 1.1637771 -3.4370778 2.2735403 0.5610424 4.3114376 3.5905273 -1.8551424 -4.21599 -1.3785756 2.3247087 -2.3029604 0.78428924 -4.6097064 0.5889302 -2.3236167 -1.2995206 1.8295572 -3.4718654 -0.42007482 -1.1425211 1.9201943 1.5781841 1.9165428 1.3006177 -0.028034218 2.9035027 5.3571916 5.943736 -2.8343616 3.122012 2.2328515 1.2567452 0.45685533 -5.5208464 -2.714523 -2.280001 2.6112173 1.9246708 -2.00543 2.0619512 -0.2790471 1.8223734 -0.35279828 4.0611424 2.1188798 2.975649 -2.5674953 2.8602235 -1.634077 0.59401286 -0.2903007 1.7700584 2.7975013	4-nitroacetophenone is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.
12283	-1.4263623 2.1504312 -2.1627584 0.3144 -1.0478072 -1.81349 -0.22293021 2.5666294 2.418011 -1.580436 0.3103442 -2.7813158 1.2363046 6.34481 -0.15246858 -1.1779277 1.1996944 0.968024 -5.195164 2.132724 -2.1756034 -1.9013827 -0.017803214 -1.8378042 -1.0130848 -1.4368922 -0.14064458 2.1871312 -0.7784922 -1.9927721 -0.52925074 -0.97569174 2.797855 3.2925544 2.1529062 3.373521 0.6484988 0.55633754 -0.33898383 -0.85259116 2.0520947 1.1366379 -0.6018499 -3.1552923 -1.068476 -0.23902945 2.05419 0.41247955 1.4571986 0.70810825 2.5618348 -1.3556964 -0.2665877 2.3576548 -0.92222023 -2.1906745 -0.04305671 -3.6092904 -1.6779588 0.44953346 -1.6025509 1.6588632 0.17102467 0.7212641 -1.8056505 1.006318 -0.610919 3.614233 0.11730865 -0.25942317 1.4545841 0.8380439 -1.2881266 -1.9376607 -0.95778203 -1.3306626 -2.0125759 2.6671066 3.2532718 3.6484573 0.50061643 -3.043591 2.135768 1.6543051 -1.5813216 -0.35748208 1.1415268 0.5902804 1.6977141 -2.7014196 -1.870667 -0.61050117 0.6719378 0.96875995 -0.5005456 1.8278186 0.30551726 -0.17978299 -1.5993979 0.10431269 -1.9372609 -1.7706716 -3.1631932 -0.6703349 2.5162652 -0.71515983 1.6630893 -1.285007 -0.4779679 1.1535983 -1.7101882 -2.139157 -1.402371 -1.4722803 3.1088233 -0.96235245 2.2773888 -0.88005054 1.0071664 2.8726285 1.6121248 -0.46714318 -4.405237 -2.889213 2.8337445 -2.0514066 4.538695 0.77574253 1.076387 2.6823745 2.8996713 -0.09838429 -4.318611 0.89190096 5.150237 0.95540965 1.3178716 -0.008046806 2.966103 5.3185472 0.19471946 -2.644802 -0.19210556 3.0873792 4.365804 -0.45461005 -0.35628942 2.186355 -2.170188 -0.5049738 1.5449529 0.7166427 -8.891741 -0.60311157 0.13576263 -1.3806367 3.4805884 -0.2395115 0.2315504 -4.065686 -0.44479036 1.0513346 -3.826612 -1.6076466 2.0144382 -3.0078897 3.5305848 1.7379274 -1.3751497 -1.0167336 -0.976129 -0.47955868 2.568279 -2.313725 1.2986965 -1.3125199 2.08988 1.0449457 1.1978018 2.341813 1.3558861 -0.8291002 -1.3832428 -0.17498401 2.3784933 -3.1928394 -2.4781313 1.9356277 0.9537544 -1.6968255 4.2514668 1.4622598 0.168392 -1.3809094 -2.298205 0.34160334 1.3895967 -2.241097 -1.6993902 -1.1591959 -0.059903376 -3.1253567 1.8579388 1.5642314 0.23145261 2.611626 0.6000076 -2.355318 2.6773453 0.8279871 1.3108214 3.0293436 1.097847 2.0560744 3.213612 0.22713378 0.34343576 1.8482146 -1.3764923 -0.81066 -0.14783256 -4.3446665 -2.796326 -1.191591 -3.1867566 -1.4593096 1.9695942 -2.83896 0.2786431 -3.7587945 0.047578022 2.950499 0.6250049 -0.6000354 -1.1421967 -1.0409228 0.8827536 0.16952673 1.5601447 -0.3003879 1.8363646 -3.7680378 -2.4275663 -0.283923 0.45586303 -1.5438175 2.528134 0.25449547 -0.40112045 0.9084282 2.9897757 1.2565391 0.85626954 0.92662466 -1.478527 0.91755074 1.5381798 -2.5870266 0.45084152 -1.5294443 -0.27465242 -1.9240756 -3.6809464 1.9220966 -4.1721745 0.87248623 -0.41697285 -0.31467322 0.07275197 0.1972962 1.4757363 -0.06416141 -0.3733434 2.4737551 1.8174963 -0.96885103 2.183007 1.4110882 0.42165363 -1.9329754 -3.2088435 -2.1398895 -2.145689 2.0644803 1.9693109 -1.7206594 -1.1230713 0.5524936 2.7623117 -0.2117784 -0.6103582 -0.46948442 3.9683983 -2.3374302 0.024481837 -1.6293212 -0.115692526 -0.14919174 0.30450347 0.9603275	6-methyluracil is a pyrimidone that is uracil with a methyl group at position 6. It has a role as a metabolite. It derives from a uracil.
70698089	7.502822 15.340589 4.8359156 -4.8018403 -7.1356587 -30.089418 -4.201472 -3.4391065 23.57661 16.858833 10.488047 -16.416819 -19.54095 29.778755 12.992433 -0.68345344 27.96055 -15.467559 -44.56361 23.081793 -11.776849 -36.885765 -27.255238 -4.0267124 -26.387493 8.044226 0.57783055 28.726204 3.4179893 -15.623338 9.355438 0.8647999 1.5453364 20.276423 41.036224 -3.720664 -9.1217575 20.861254 -7.884033 -2.4821332 -27.905096 11.733725 19.070995 -2.3087797 -6.121411 -1.87548 0.61812675 8.447671 -6.460933 35.100536 17.907066 -16.51759 19.497633 0.87148064 22.58258 15.157687 -6.5009236 27.1234 -8.457506 -3.2242062 17.021046 -22.227036 -5.389743 29.219065 -13.650624 -10.182163 8.45123 11.27455 0.6982393 -18.87485 -10.251511 6.324762 -22.395681 4.682697 9.797369 -14.821445 -23.07349 32.97962 4.8999195 9.179721 -15.9865055 -12.264454 -7.6045823 14.122439 9.497472 -9.654956 16.611475 -5.19608 25.699835 -10.207189 6.0463743 -4.668335 -7.3424754 4.3820677 -4.174989 0.4950419 10.884729 9.3665 -8.706763 -10.996473 15.544769 -16.45904 -25.94501 1.9808714 23.409262 16.522327 -9.958275 -12.04003 -2.6608167 18.670069 -21.468391 18.171982 12.955396 -4.55534 34.2014 -21.277363 -7.684089 3.472402 23.986382 22.35741 18.920113 11.29742 -22.272635 -8.042842 22.121666 -45.413486 31.929506 15.263851 -24.140839 20.426712 -1.5752438 5.944489 -29.370813 23.224808 42.751934 14.776421 14.591866 -2.1139402 32.174606 30.00104 -20.235018 1.8055475 8.393282 9.6948 31.540714 -18.75451 -21.949633 28.804085 -22.478308 3.0717936 5.0986586 3.6186204 -19.53529 7.801537 7.325713 8.897711 31.882105 21.496288 37.455593 -12.253189 -31.142422 2.802545 -18.345533 -3.4854782 -9.96167 -0.8299607 53.264282 12.776969 -23.458021 -7.635747 16.40723 24.142658 10.692927 -3.6130605 -8.590356 -1.783444 12.726787 24.024069 -7.511966 2.3197818 -24.26878 9.300402 -24.977222 -0.99633276 9.370066 -4.700026 -0.21008597 -10.92676 7.274176 -0.8329673 18.42398 13.398825 7.9360485 1.7788427 8.498521 12.4162855 11.649515 -1.1525189 5.5111003 7.7710376 7.546696 4.506107 15.158182 31.554384 14.505769 4.892411 5.254832 -0.33761883 3.3983324 20.296862 4.347783 -5.954589 -23.703316 -16.274458 -4.382356 13.792143 0.61632705 -2.4263508 6.805912 -6.201462 5.06441 -12.578081 -7.2064023 12.7269535 -3.393445 -28.354118 -17.50448 8.601224 10.994284 14.044484 0.41387317 4.694411 10.756007 -1.5866779 -0.97076243 5.836403 20.783249 0.14304426 -23.307478 -23.139412 -12.939368 -2.8190336 -9.09335 2.7752082 4.778847 1.2654951 0.32432988 -0.25321653 -8.917659 -12.06963 4.659547 5.9274716 -14.229629 8.687872 11.239191 24.82705 6.011694 -28.128836 -5.574995 6.2787113 -24.168531 -5.172229 -3.6254208 -1.0389946 -1.6681826 -15.129393 14.006403 5.5707383 19.695429 -6.0318747 4.123985 -0.7487158 -5.107742 14.8659 32.25294 19.584919 -3.647652 -6.74196 5.0644364 1.6367592 -11.052887 -11.01632 1.4992567 1.639376 11.635079 -21.338974 -26.279842 -7.387828 29.013227 11.010373 11.792267 -11.24726 44.806023 5.4813356 -0.3918427 -38.534454 -1.047015 -12.14608 14.507972 13.996598	Candidoside is a triterpenoid saponin that is primulagenin A attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a primulagenin A. It derives from a hydride of an oleanane.
11846406	-1.8054786 2.2106078 -2.264166 -0.40724993 -1.4246697 -4.2449713 -1.0678092 2.3378518 0.6865725 -0.39239672 -0.21461192 -2.7940233 0.59030974 2.556629 0.9824674 -0.79901147 1.6756812 0.18010509 -4.278831 3.7185335 -2.349005 -2.8822963 0.10087613 -4.451048 -0.1707014 -1.4612093 0.12945026 1.9605793 -2.036278 -2.5518208 -0.7884525 -1.1224973 2.5641856 3.8589234 1.2295351 4.6229277 0.71711916 1.5912765 0.9277015 2.2990708 -0.79815596 2.8157747 0.13899192 -2.3476775 -1.1315278 0.38631064 2.5247333 0.066961296 -1.0341191 1.6442437 3.4105136 -0.5060665 0.18501794 2.964713 0.2787706 -1.1085424 -1.3788842 -2.2409954 -1.1942502 -0.013254754 -0.41058642 -1.241468 -0.19490395 1.8666105 -3.2840488 2.2019486 0.12020489 2.5233536 -0.30896986 0.8373189 2.4958196 1.5456284 -2.1268373 -1.7804723 -1.8596952 -1.7550842 -3.3876512 1.698476 2.9623542 3.6121144 0.024020717 -3.5365481 0.45844418 1.2767133 0.20177889 -1.5632074 -1.4368995 1.3648653 1.2303874 -0.955413 -1.2334435 -0.9724614 0.27921432 2.3146038 0.30556875 0.8437966 0.29032177 -2.0212352 -3.2345161 -0.22253753 -0.73309726 -2.1764545 -3.4978092 -1.6558933 1.401913 -0.8066164 -0.41973054 -0.9398987 -0.9555682 0.88252324 0.15308893 -1.3763505 -2.196404 -1.7823857 2.5573993 -1.7814531 2.4648597 1.573594 1.005352 3.319635 0.7062217 -0.16964099 -3.2390404 -2.368023 2.345293 -1.1139632 4.0049653 2.2477665 -0.6035975 0.9823735 2.3953605 1.830657 -5.2466245 1.8863437 4.473515 1.5193447 -0.35712367 -1.3568506 5.165227 4.1789093 -0.68981457 -1.7384856 -0.8464117 2.201487 5.09049 -3.4907234 -1.6611991 2.0862699 -1.9099085 1.3832871 1.9917202 -1.0806956 -5.8198953 0.017875893 0.781934 -0.29743755 4.564884 0.27181107 1.4209372 -3.0267305 -2.748445 -0.4075556 -1.7622583 -0.61668843 2.0466566 -3.9743104 5.3197203 2.0628443 -3.0185208 -0.71442056 0.18146306 -0.5175602 3.3791099 -0.80591273 1.0564356 0.097890645 3.664738 2.7818599 -0.85334945 0.4627875 3.2805932 -2.5788696 -3.1855638 0.5937193 1.9524927 -1.4180171 -3.265172 0.68869877 0.3303656 -0.20382911 4.4866033 0.26888168 1.0116752 -0.42815855 -3.1158452 -0.10756102 3.0482826 -0.81217986 -0.40296412 -1.4812735 -1.9140711 -2.5540216 0.78458565 3.1352398 -0.85412073 1.2170041 2.89921 -1.1589507 3.4283776 2.6915662 -0.12364194 2.7779617 0.52604663 0.3935472 5.140469 -0.13764122 -1.9924958 -0.46191365 1.6582599 -1.2056973 -0.10396146 -1.1191146 -4.7635727 0.53027487 -4.221485 -0.28891653 0.6639193 0.95637953 0.06667364 -1.7602506 0.8985315 4.187102 -1.4719671 -1.1473875 -0.7508841 -0.27049142 0.3129573 0.05534593 -0.7258449 -0.1292122 1.0718827 -2.5495877 -2.2995012 0.69622314 -0.19660196 -3.6102152 2.426347 0.7724265 -2.0035486 0.5313364 3.7699838 1.3404992 0.30198085 0.060958743 -1.6005734 0.35539714 2.729102 -3.2496395 1.4970095 -2.1142488 -0.9017488 -2.6732674 -2.8490129 0.73241913 -4.2734237 -0.10330022 0.750509 0.18575902 1.0176693 -0.3232357 0.9600658 0.9081675 1.6316562 4.974052 3.0606422 -1.1401005 0.71447724 1.1481863 -1.2193869 -0.9015099 -3.231115 -0.97557676 0.100284226 1.5735707 1.4727936 -2.1943393 1.0869372 -0.21116075 1.7039415 -0.8474822 2.5314257 -1.5172912 3.4487934 -1.8021417 -0.32152113 -2.501041 0.57620937 -0.93316424 2.704451 2.6887717	Pyrrole-2,5-dicarboxylic acid is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 2 and 5. It has a role as a metabolite.
9837455	-2.3007421 2.914667 -0.6451475 -4.5179186 0.44761583 -6.350244 -2.7125216 2.4809518 -2.0459578 -0.22610813 2.5023959 -5.1662874 2.0972605 1.3714565 0.32248357 -1.7057875 -1.6842777 0.31238842 -7.077664 3.7726638 -5.649025 -2.6851516 -2.2705977 -3.7883687 -2.4970808 1.2246412 0.76447785 2.6285827 -3.1487834 -4.3740363 0.44740438 -2.012315 1.5698973 3.074357 1.6728423 2.430752 0.89981496 2.175428 1.0213703 4.6994925 -2.0718348 -0.5912874 -1.4628861 -0.85294867 -5.8262367 -0.9372878 1.6482438 0.8915907 -1.536052 3.0732791 3.6614382 1.5616716 0.9281106 2.5069377 2.5686157 -0.95208466 2.0264556 -0.24672179 -2.1859283 -2.3252826 -1.951734 -3.0433342 4.4300756 3.374071 -4.6377716 2.830154 2.1347356 1.8932788 -0.24498074 0.5437521 -0.012005005 4.82554 -4.566415 -1.7635398 -3.10568 1.1085701 -3.9896028 -0.87640136 1.3476677 6.1268387 -2.6440263 -0.90567774 -0.0148846805 4.038965 1.753019 -1.807742 2.4012766 2.3376274 3.507532 0.28191626 -2.9317615 -1.0135746 -1.7698629 1.986299 -0.9478154 1.7437677 -0.06118232 1.0576566 -5.0047994 -0.08140174 0.6741365 0.85432667 -2.7315047 -3.4120991 1.2225151 -3.5157633 -0.07400355 -0.78744024 -1.3299724 2.8282263 -1.9917672 -5.238075 -3.2455313 0.34292534 1.9898102 -1.8712317 3.7673874 3.585545 3.291939 3.9510689 1.7367798 -1.093517 -4.6868014 0.23225212 3.5471475 -4.097715 6.9383125 6.144156 1.4798144 0.863798 7.1765394 1.157553 -5.2967114 3.524501 5.889505 0.39696902 -1.6368011 -2.9979002 8.299135 2.229216 -0.30872416 -1.4358492 1.7869788 4.580042 6.839974 -8.084569 -0.53039503 2.448098 -5.9548244 0.5454489 2.6806154 0.09876847 -6.786309 0.6345992 -0.2968371 -0.60351825 5.1409955 1.7684997 3.4561284 -3.6575851 -3.2181296 1.7178344 -2.9789767 -4.6140013 1.4453806 -7.1226234 7.2858973 1.8811384 -1.6951785 -0.8111189 -3.453523 1.7404919 3.169363 -0.26730523 0.40758193 -3.2808821 6.5101557 4.536579 -4.7827516 -6.890726 4.7486267 -2.252705 -3.0316098 0.55538553 6.522829 0.30673566 -3.6350236 2.083614 1.6370336 2.7635224 9.363425 4.342755 1.4348992 -4.0828795 -2.5051591 -0.10281424 1.3511891 0.14497592 0.34518367 -3.1344905 -0.70818126 -4.7281795 2.3936422 2.088022 -1.7013549 1.1400796 3.5236661 1.847076 5.3525224 4.395909 2.14876 2.208815 1.2017674 2.0179992 3.213118 2.8422 -4.2217326 2.3699028 1.6651099 0.07844688 0.6303591 -2.0683377 -4.3954673 0.60289794 -6.7527223 0.08061218 -0.80725306 -0.6273291 -2.521883 1.1119295 -1.3272297 3.9275217 -3.493656 -2.8027537 2.3773224 2.0058053 2.24761 0.34961212 0.8279028 1.1996853 2.148204 -0.57081926 -1.9109888 -0.6198345 2.3653133 -3.1498854 0.5864991 0.0016027093 -2.9828813 1.1308995 4.628463 3.1920767 -0.33400443 2.4498801 -3.9706426 1.7986894 4.705856 -4.4744387 1.6945983 -0.27347174 -0.392158 -2.8627408 -1.7178111 1.0924336 -0.7186329 0.22253875 2.2231226 2.1169853 3.5385964 -1.2794493 -1.0354373 0.48509797 1.5659978 4.9205346 6.538352 -3.8803124 1.7982411 1.0683322 -2.9791121 -1.9637377 -2.5829997 -1.7141285 -1.9049972 3.6604362 5.4406843 -2.7141383 0.7403756 0.47563925 1.7516862 -2.6371355 7.4076247 -0.5149511 2.945668 -3.77715 -2.1238284 -3.3420699 -0.2594906 0.36020342 2.7854276 1.3906823	Ala-His is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.
151275	0.50817174 3.056484 -3.023138 -3.6295326 2.417933 -5.6215577 -3.8159392 2.5908668 -5.026186 4.1853495 3.4413779 -8.050332 0.7257163 -3.648172 -1.7096723 -3.3320994 -0.23478615 -1.6955074 -7.7908773 2.8119166 -3.3730648 -1.6378999 -1.9972336 -4.692616 -0.83858675 2.1397917 0.9127294 2.472033 -3.9785972 -4.7816553 -0.4321196 0.094886646 0.2938016 3.9554482 2.205206 0.8839591 -3.797729 2.8549855 1.6960686 4.853399 -3.0042577 -0.33240002 -3.0394404 0.70744705 -6.240006 -0.3499629 -1.4361229 -0.02201891 -3.305351 2.95061 1.8641192 1.1072296 0.04059826 1.7652904 2.0045066 -0.7345899 0.13523507 -0.66542846 -1.8157655 -2.754406 0.54596514 -3.1419535 4.5417967 2.5557864 -2.3357918 3.279235 2.4303172 2.400056 -2.2710078 1.657179 2.629335 2.4314814 -6.170172 0.77893895 -2.8299437 -0.8623582 -1.7838805 -0.3730088 1.4120312 5.917913 -4.780116 -3.311017 -4.856156 5.084995 2.198706 -2.3438365 0.541057 2.7716398 4.025169 0.03651061 -1.2771653 1.5646362 -2.2071056 2.4856238 -1.1585059 -0.50548905 -0.30112696 -2.863585 -0.6170806 2.915542 3.2000778 2.7362409 -2.5749068 -1.2930202 0.887895 -1.8228306 1.538365 0.27205843 -0.5085225 2.7561998 -3.8636353 0.46430528 -4.08535 1.1332911 2.833912 -2.5085206 2.75984 1.5373927 1.0602727 3.8376765 1.9017739 -1.2083324 -3.4391565 -0.017851442 0.23268367 -3.0569496 5.061467 6.010154 0.7767067 1.0878887 6.531767 -1.0842607 -1.0842698 4.274622 1.7645721 -3.4258738 -1.6292689 -0.061052255 6.7200527 -0.22981042 -0.92867035 -1.9448092 2.5150979 2.4692793 6.3627687 -4.895099 -2.6973202 5.7625346 -5.4485054 0.2143279 2.8524709 0.3361898 -0.48683846 0.67315626 -0.54724526 1.0529573 4.1676426 3.8734074 4.213016 -1.4094213 -4.649171 -0.6120053 -1.4681822 -2.7914922 3.7695093 -3.180915 6.9907928 2.497702 -1.1978104 -0.8869568 -2.4263046 2.7502964 1.6321397 0.20322934 0.77119195 -2.0085359 6.90212 3.2767522 -5.8458242 -8.039044 3.0195487 -1.4587458 -3.4357681 -1.4649959 4.3520617 2.6279554 -1.4786776 -2.3383348 3.5610268 3.2576075 6.6544695 4.540325 0.7853291 -1.5770261 -4.6392546 2.7209258 1.5291152 1.346927 2.3312638 -1.5790031 -3.950883 -4.404527 0.8720807 2.0040038 0.37646508 -1.9947368 2.031152 2.4321454 3.4628325 2.2995696 -0.728176 2.3758683 1.2453585 -1.4561658 1.5513324 1.8487844 -2.7984474 0.15080638 2.6537738 -0.10017668 -0.40981883 0.03230022 -1.7124958 2.1545649 -6.908874 2.024208 -2.6442623 -2.550187 -5.0950537 3.3897138 -1.7999214 1.5057344 -4.910911 -1.3056126 0.70529205 3.3354843 3.1503935 -1.2857411 0.98761433 -1.2128148 2.3222864 0.20937395 0.46257603 0.009730555 0.06726888 -1.7170826 0.97526777 -1.0342356 0.16457948 3.8840895 3.7713773 0.22405197 -1.4760187 3.7915168 -0.9393621 3.3410888 3.0653691 -5.4559827 0.90086144 -0.48992795 1.176281 -4.0019526 -0.8647295 -1.5484173 3.092015 0.48644105 2.1952157 4.530939 3.7173395 -0.5911416 -4.326023 0.19544749 2.6233032 1.5690758 1.5793333 0.034893185 -0.03946353 0.794435 0.827669 -0.09987837 -2.095019 -3.506457 -0.485435 -1.2093145 4.368915 -1.5230329 2.0309823 0.444203 0.7745944 -1.7070258 4.7641916 -2.00956 1.7042054 -0.85535914 0.48575693 -4.3255 1.9395424 2.2486782 2.858955 2.984995	L-arginine hydroxamate is an arginine derivative obtained by formal condensation of the carboxy group of L-arginine with the amino group of hydroxylamine. It is a hydroxamic acid, a L-arginine derivative and a member of guanidines.
636693	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	(R)-2-trans-abscisic acid is a 2-trans-abscisic acid with (R)-configuration at the chiral centre. It is a conjugate acid of a (R)-2-trans-abscisate. It is an enantiomer of a (S)-2-trans-abscisic acid.
52924901	7.760644 16.069075 4.5128994 -12.8620825 3.4678566 -13.085602 -9.323062 10.340568 -12.880361 11.033474 19.121532 -14.858208 5.5772696 -3.1750836 -1.700124 -7.673436 4.069643 13.848983 -23.976204 2.2693696 -8.2076 -5.580071 -0.14912987 -23.958265 -9.251853 13.229504 0.58827686 21.83554 -12.959302 -12.767591 1.552347 -10.476272 -5.361887 11.354777 22.007843 12.874206 -6.6519675 27.38343 -2.9193127 12.112958 -2.3821836 -18.028929 -4.573107 -7.651698 -22.479994 1.9883871 -2.6958354 6.8904214 -3.5030742 11.91162 18.093372 9.215334 13.944004 12.4049015 10.050604 -15.941995 1.1724479 -2.2361484 -1.5544901 -9.99138 -2.952393 -21.877724 3.2742293 28.374144 9.262579 2.6745045 1.868203 -3.1741204 11.737567 -8.542868 3.139499 -1.9122446 -12.903907 10.97765 -4.3416214 4.7453275 -7.2727337 17.16729 6.417937 6.23643 -13.029968 -1.9410692 2.0487084 17.873604 4.0034633 -0.8153073 6.0089874 6.437316 27.430984 -16.667042 4.384666 10.751406 14.891213 -3.9840639 -3.6658173 -2.8254454 5.5257845 -2.2082963 12.1348095 13.76337 12.828823 9.439454 -11.594757 -2.317294 -19.86995 9.829224 4.202237 -8.0913305e-05 9.026114 21.150076 -11.200268 6.794606 -21.384182 -5.250806 2.8558092 2.2248182 -10.183782 10.122882 14.475187 18.872862 28.111803 5.150947 -9.710563 -0.11331898 13.959182 -37.527084 21.010197 27.31658 -1.4064343 20.884455 24.771755 -15.443289 -10.26389 11.512892 19.744299 -6.5086684 9.7607355 5.4978976 29.048264 6.2521777 -11.254092 0.9422941 1.6404309 10.321216 24.389627 -34.111908 -9.826514 27.496262 -20.848787 2.3097003 6.4660153 0.47775075 -18.249306 4.781583 -10.575372 8.977153 11.381281 24.386116 34.052364 -5.5912175 -24.377737 6.8308415 -12.783713 -14.163849 18.889431 0.6541617 13.810075 21.345423 -11.873881 14.852392 9.090331 18.761215 -1.4078045 3.2880177 -4.093973 -0.86343557 31.298008 9.715399 -21.61745 -21.74685 1.66681 4.1214 -10.18523 0.82331467 17.277063 9.162658 -3.7379265 -0.7339637 11.060296 16.238876 5.780959 28.286198 -1.4246948 -3.017887 0.59872675 6.710435 7.5199385 12.988496 9.639639 4.5984535 -13.160453 -1.3265396 8.634489 6.724597 7.467708 -12.403 1.2841415 -2.8866248 2.3523684 1.9965184 -10.229475 0.038473785 12.314213 -20.17968 1.9831712 -2.4806702 -7.889788 -7.3665895 20.180328 -7.1399107 -9.144749 15.387291 -13.132954 10.756464 -39.136505 5.660956 -15.382736 -0.9290444 -12.183449 13.127491 6.085322 6.7218666 -9.739696 -12.073291 3.4921489 2.7110252 27.62209 -2.6969457 -13.582071 -4.208814 -2.1776671 -3.5660791 6.9466443 -6.066268 6.1834784 7.004676 1.3429053 -3.3352816 -6.9473295 21.054802 15.67396 -0.29619622 -1.8730702 2.1475887 6.235825 -7.3396106 15.297269 -16.886486 -15.7633915 -9.591405 7.190123 -12.027715 -3.2244864 -10.656944 14.066269 -0.4911658 6.539446 -11.289239 16.864264 -7.848257 -11.822921 -4.7596436 4.3783984 2.0985427 3.152882 29.026836 -7.352495 -9.871964 16.386534 -7.8163776 -9.839003 0.89527434 -9.845387 -2.4730234 18.889185 10.263155 5.3135056 -8.445792 13.91907 11.639308 15.939774 3.3438413 13.866735 -2.598305 11.203972 -11.595646 7.3176703 1.23987 5.7687316 10.333841	1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as octadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite.
4407718	-4.6662707 6.2693887 -14.870283 -4.4087977 2.8039298 -24.190378 -20.41481 9.084037 -4.5427666 13.796697 23.868448 -29.635616 -2.1037455 24.4135 20.00836 -7.5105925 7.6488566 -4.375633 -38.52289 11.075933 -17.489712 -10.138087 4.123565 -11.266275 5.3949013 -4.498325 -2.6542802 17.299675 -18.398542 -14.066621 -9.433059 -1.4065082 5.6632833 16.97111 -4.630028 15.130393 -5.5525494 9.01919 2.781499 -2.7184007 -4.9737787 3.6054692 -0.5096593 -6.42029 -4.236759 -1.5902479 27.889847 -17.384605 -7.858874 17.016613 13.846333 2.857302 12.783243 13.885921 -2.9637346 6.946734 -22.239649 -7.5339384 -14.638355 -7.8009577 6.972027 -3.2832227 -3.1130059 -5.7623596 -11.953709 2.7606204 5.807181 13.151609 -3.572127 10.626688 13.351403 -6.985177 -5.6801534 -1.2929211 -10.624109 -11.0083275 -18.542894 19.776344 32.513474 29.340666 9.173732 -16.345522 -5.9014883 7.288318 -4.4979243 -1.1219772 -7.6954412 3.445325 20.861233 -5.306151 -3.2118285 -13.369625 -13.796088 1.9898137 2.6711059 8.497871 19.032671 -7.8181133 -13.7914295 9.469151 -15.173282 -10.153183 -21.15984 3.3487191 13.289808 -3.2406988 -0.102878615 -16.949726 10.099403 0.73847353 -30.448387 3.5677564 -4.494468 -9.613214 20.097319 -1.2114682 9.969901 -1.1513699 -1.9578676 26.635712 15.149568 -8.387463 -16.135504 -17.396238 21.518497 -8.095739 16.95401 10.000409 -0.90567684 10.852944 10.725031 -1.8096293 -12.128848 5.2703705 11.802956 1.706248 3.783422 -18.971663 6.016712 19.004269 -14.359521 -8.16461 -3.9430847 3.591854 32.134186 -6.0999303 -11.922787 9.551116 -15.158478 -3.27193 26.176409 -17.743597 -21.336214 -6.179491 -6.7484326 3.860253 11.860795 0.9674248 -2.385695 -9.908287 -0.24669684 -1.923752 -15.914045 1.9646862 22.360212 -12.808589 21.13637 7.7505245 -9.442982 -13.481724 7.114449 2.369125 19.873865 -5.119804 6.371263 1.1231124 20.967438 9.278043 -8.450822 -0.24417084 13.457355 9.574007 -13.245313 -10.971103 9.297967 5.1234713 -15.707293 12.141094 2.0577266 2.5160098 23.491144 4.6058745 5.8640265 3.6375594 -21.619377 -10.734959 7.8976173 -2.3979318 -6.097129 -11.756507 -2.0418735 -36.428856 11.936342 11.368702 4.2317305 9.187605 -0.19231603 -5.9945927 22.627283 14.661816 -16.506565 24.58555 0.55495936 11.804016 12.026808 3.8060043 1.3849165 10.8246765 -9.371096 -11.01655 -3.1258712 -27.414082 -18.262068 -4.8196645 -13.194889 -7.1974926 24.223951 -8.963938 11.6566515 -12.5719385 10.140034 34.1581 1.6526079 -1.5869181 -8.777361 3.896353 -3.1110885 0.08487302 3.0014775 -5.525151 5.9717627 -21.55489 -9.451436 4.4896755 -5.9021344 -3.16793 22.887556 -4.9050817 -5.1524076 8.063439 -1.8993905 18.342295 15.797577 -0.65754056 -19.20319 0.8985776 5.5460563 -11.390469 7.3879285 -17.937986 6.7429667 -14.713392 -5.8029604 14.800566 -18.621859 -3.0993934 -5.463998 10.670093 -2.215739 20.028599 7.1491385 -6.7335286 2.3249736 35.196384 29.01334 -14.208653 15.307204 12.436998 11.224114 -5.1365 -22.825886 -22.940758 -13.852463 20.254778 26.312464 -20.614689 20.62212 -2.1202674 17.63785 0.92483586 12.351996 -4.7644053 20.39512 -8.274051 3.2577076 -11.210691 0.76511365 8.243231 10.146903 8.977447	Trypan blue(4-) is an organosulfonate oxoanion that is the tetraanionic form of trypan blue. It is a conjugate base of a trypan blue sulfonic acid.
6994776	0.38964915 0.55672383 0.7067089 -1.4291112 -1.8871176 -2.3686643 0.57196134 1.8987663 -1.1780987 1.8985215 0.63792175 -1.4223633 0.3502767 -1.641811 -0.92643327 -1.613023 0.20666575 0.20743677 -1.8002464 0.4759583 -2.1428945 -2.3392136 -1.1494522 -2.4996836 -1.0886428 0.89977175 1.0835156 2.0731754 -0.9162539 -1.9749542 -1.8576105 -1.8609222 0.64659506 1.2110355 0.87804717 1.336368 -0.20928207 1.6644776 0.524968 3.7546167 -1.5059359 -0.6164811 0.2231941 -0.18207502 -1.7081931 1.0094221 0.6681558 -0.104671486 -1.5606657 0.015308619 2.8720908 0.29719362 1.1511182 2.6504977 1.6029608 0.48511344 0.48094842 -0.79474914 -0.18997529 -0.2664135 0.7463956 -0.57393074 0.14369991 -0.17144708 -1.1309414 1.388759 1.4870362 -0.5356925 1.2149721 0.71359926 1.5138004 1.5702316 -2.5203304 -0.5272071 -1.3972218 -1.3839672 -1.2096053 -1.0016135 1.029998 0.51301175 -1.626663 -2.7722814 -0.98783624 0.56120634 1.2899727 -1.2999464 -0.3748935 1.7952121 0.15136367 0.6901559 0.028765015 0.5198812 0.08369301 1.3322438 -1.1905982 1.0032679 1.2654274 -1.5153073 -0.98977935 -0.44824925 1.4085613 -0.3643633 -1.5969064 -1.875482 -1.4896946 -0.7541975 -0.9490367 -0.63241684 0.46840245 2.2308009 -0.38364977 -0.679594 -1.8924121 0.4402747 1.0966978 0.39218062 1.3329474 0.6203592 1.2516177 1.1636635 0.82396585 -1.4894968 -1.2245679 -1.0495142 -0.09158358 -1.2419474 2.2336204 2.093693 0.17918926 1.0322181 1.9968213 -0.9408391 -3.0504258 1.4893675 1.6076096 1.1171647 0.6022121 -0.56571805 3.688053 0.21151426 -0.18636002 -0.39145428 -0.6198735 2.4070446 2.8985462 -2.90766 -0.42310205 2.0251923 -0.024188519 0.3040663 -0.17991757 -0.36725968 -2.0737722 -0.9731558 0.94776154 0.29205263 2.7896652 0.5767577 1.21205 0.29372036 -2.8590524 0.7478348 -0.6133844 -1.6593215 -0.14004411 -2.8012805 2.320335 1.5450343 -1.8471766 0.6630672 0.1511707 1.2882333 1.5406337 -0.63279796 1.0841255 -1.0169646 2.0374455 2.1452508 -0.36916995 -2.176435 2.5335195 -0.50350624 -1.3374087 0.3456685 0.64240205 -0.3762539 -2.69763 1.2380657 0.48237413 0.5460497 2.5823178 2.093265 1.1453296 -0.49887213 -2.3918817 0.759518 1.692424 0.6837074 0.23286867 -0.49760237 -2.9759586 -1.2533642 1.1476078 1.9995859 -0.7187213 -1.1000038 1.4012913 0.42611453 1.2895337 1.7375649 -0.63043815 0.94677806 0.7435923 0.044940025 3.0874882 -0.7170911 -2.491583 -1.3244427 1.6043878 0.63924605 1.1054242 1.3610077 -2.0810685 1.499163 -3.0130231 0.4676933 0.5534543 0.33652964 -0.7926019 -0.088978894 0.82020986 1.1385105 -1.410232 -0.4914005 0.78556 -0.0102497935 1.4603852 -0.9508332 -0.52983457 0.04729241 1.9939883 -0.47918388 -1.2020885 0.09393603 0.8723726 -2.0012522 0.58263135 1.1333026 -1.4762325 0.34810674 2.2217703 1.2385243 0.22708979 0.75350535 -1.1129007 0.37979522 1.7784748 -2.1368794 1.2435678 -1.5905646 0.4613426 -2.1831446 0.050590955 -1.370407 -1.1887916 0.5317421 0.24083835 0.54841954 1.5401049 -1.4949628 -0.55624616 0.64712274 2.32184 3.4675295 1.9941899 -0.9059893 0.09693183 -0.6664345 -2.0510678 -0.8711447 -1.9464812 -0.07165784 -1.4987631 -1.6136912 0.6278377 -0.89690787 0.4713436 -0.27037364 0.38440695 -0.071465775 3.7999496 -0.11806081 1.528399 -1.3758593 0.34244066 -1.7068812 0.5721933 0.70917386 2.8095355 1.0294077	3-bromopyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a 3-bromopyruvic acid.
363	-0.42934787 1.2211176 -0.9684151 0.49978456 -0.20944703 -0.9173535 -0.42009535 1.1022727 -1.2328777 1.4951816 1.2353307 -0.9482975 0.37416884 0.26898655 -0.4567348 -0.59256846 0.9332292 -0.0072933137 -2.5670843 0.6203413 -0.63272315 -0.88889515 -1.1979765 -0.6825002 -0.9784604 0.5316858 -0.11875349 1.405735 -0.001401607 -1.447994 -0.45181847 -0.6844167 0.19177762 1.3165684 2.168311 1.2669315 -0.024102144 0.79151416 0.5136341 0.6074251 -0.039068684 -1.049655 0.036311653 -0.17802264 -1.6601074 1.0023222 0.6567067 0.11994821 -0.5259116 0.59660006 0.4287551 0.039208986 0.86451226 0.08172871 -0.07368024 0.16590881 -0.29906297 -1.0297525 -0.39682847 -0.745915 -0.61426497 0.18068829 1.1613111 1.0313189 -1.2570182 1.0887215 0.636485 0.7706962 0.5368529 -0.9008044 0.59187794 1.2170702 -1.0384113 0.11822684 -0.43902203 0.21054813 -0.621966 0.99100006 0.4614718 1.5839461 -1.2739186 -0.832003 0.23763673 1.3852465 0.1972515 -0.49020925 -0.0049413443 -0.09758188 0.80901 -0.3660211 -0.47532368 0.787457 -0.028137177 0.24829485 -0.722655 -0.31983232 0.034296617 -0.82295275 0.3182022 -0.20544128 0.82919145 0.30530208 -0.27591062 -0.30867684 -0.34664318 -0.19850837 0.47084945 0.045875143 0.53505415 0.2793833 -1.3530229 -0.5324957 -1.5757775 -0.27454382 0.10181796 -0.18981649 0.3540936 0.6303885 0.3529638 1.2142608 0.54017514 0.57161057 -0.60642624 -0.2729506 -0.01728684 -1.6348833 1.3931688 1.0865932 -0.29015493 0.251028 1.6489341 -0.55238366 -0.6782903 0.81484693 0.48333025 -0.22935489 0.33189666 -0.21170726 2.0558774 0.82162035 0.23969866 0.17384619 0.2660634 1.2274085 1.0866665 -0.96666557 -1.1827106 2.1696439 -1.6266524 -0.071878806 1.1567304 0.14000942 -1.131947 -0.18347579 -0.37679827 0.54148984 1.6228397 0.292261 1.0332406 -0.69220674 -1.1199386 0.9484706 -0.469192 -0.38820836 0.799499 -0.9340334 1.0847268 1.2245066 -0.6979367 -0.018536784 -0.043151088 1.0243255 0.34935173 -0.19677016 0.13311802 -0.53170544 1.2970335 0.09469799 -0.8839124 -1.3489039 0.37871516 -0.4935212 -0.75993395 -0.53631616 1.0267775 0.30844378 -0.30036026 -0.16063783 0.3895474 -0.16640858 1.4315441 1.4213779 0.7492366 -0.19212039 -0.30803615 1.1210966 0.65668535 0.6313481 0.74554497 0.079632476 -0.90571797 -0.9689367 1.0611104 0.36956614 0.53691185 0.39401063 -0.07933073 0.42042094 0.30027464 0.20704228 -0.24684466 0.90996265 0.9609065 -1.2001367 0.5261775 -0.7434442 0.22641623 -0.14577465 0.26451164 0.009087428 -0.09294566 0.30992547 -0.50191414 0.8611018 -1.297316 0.31383672 -1.1023856 -0.66544116 -0.99857897 0.38916883 -0.24156424 0.4020636 -0.44190043 0.30355978 0.18449073 0.39581957 0.87890303 -0.68586135 -0.068498954 -0.34748253 -0.5988245 -0.0342184 0.25441495 0.25516444 -0.0509447 -0.3080809 -0.3261287 0.4696882 -0.5470817 0.84221613 0.95827055 0.11671013 0.4808061 1.1032355 0.5609896 -0.55785775 0.79161656 -1.6450691 0.09534916 0.08459586 0.16556889 -0.46003512 -0.6752257 -0.9993228 0.18230383 -0.09790031 1.7235069 -0.03796032 1.42538 0.49074823 -1.3449633 0.41511148 0.06826198 0.03789881 0.5399623 0.19171824 0.45882633 -0.019563168 0.37934542 -0.38875863 -1.3144399 -0.7891838 -0.8559711 0.06838316 1.4834092 -0.83871114 -0.00012387149 0.30461952 0.8511643 0.7565528 0.6381292 -0.6072677 0.7367803 -0.18783242 0.010538667 -0.19238365 -0.014616299 0.17365171 0.053677663 0.24457937	2-aminoacetaldehyde is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an omega-aminoaldehyde and an amino aldehyde. It is a conjugate base of an ammonioacetaldehyde.
135402045	-2.379008 6.147561 -3.364093 1.2833072 -2.219709 -5.032007 -2.8461514 0.89827716 0.31965214 -0.6893278 1.4737486 -5.741295 -0.32428676 5.7017827 -1.1151295 0.9060379 0.09740296 0.7637113 -9.879974 3.423594 -5.7011237 -4.271322 -2.641221 -3.5979445 -4.471187 1.386743 -0.2284815 2.2375696 -0.09587467 -2.7206597 1.3287092 -1.7222508 2.63149 6.8707232 5.9357696 4.013521 -1.6728847 0.10253533 -1.1270893 -1.6411862 1.5386286 0.21673597 -4.135971 -2.8532846 -3.1225855 -0.3310545 1.5502658 2.9286726 0.44264537 2.9100702 3.4560168 -1.3293043 0.5978904 3.6345034 0.34056163 -1.2889137 2.9390452 -0.2663069 -3.4070692 -2.2051294 -0.59099334 -0.13974681 3.1494598 4.2128 -3.2303565 -0.8525193 2.6148252 6.5398364 -2.1554117 -0.5659912 0.66013134 4.3526287 -5.710407 -4.9273868 -0.4588734 -0.8989949 -3.7138536 5.1397486 5.5361214 5.0747476 -1.2026782 -4.363531 1.3969262 5.4268456 0.107833594 -1.5883627 4.0418453 1.3030808 5.3590937 -3.380627 -2.0845487 -3.381689 -0.05340576 1.3253133 -2.8381345 6.0296855 -0.06415214 -1.069307 -2.7577147 0.4375158 1.19266 -3.042146 -6.2858696 -2.2609982 7.375367 -2.5337853 1.0791153 2.9587688 -1.9149053 3.7769508 -2.3161829 -4.789844 -3.6448257 -2.1587408 7.444041 -3.193783 0.76363075 0.95979595 4.1859293 4.947029 2.3995523 -0.36662933 -9.215845 -2.1242342 5.788955 -2.8743396 8.896584 2.7180073 -1.2338111 5.2796097 4.3497686 -0.102142684 -7.9553375 2.7830994 10.893051 -0.77471334 1.9221321 -0.59229016 6.768118 5.962468 -0.052259564 -4.632524 0.38000792 6.957893 5.5823846 -0.74580276 -2.0384636 5.0263224 -4.1751204 -0.23949482 1.262705 1.7180244 -13.197352 0.80017275 0.050144657 -2.8962774 9.209953 1.7528282 1.6197559 -7.00072 -1.1305807 -0.06960066 -7.3329053 -2.0544844 2.4344828 -4.5483193 7.661523 3.483328 -0.55245835 -2.1182513 -3.7321315 -0.19294503 4.332609 -4.561413 0.9244948 -1.4078246 3.8511796 4.5869956 0.87326556 1.6367769 -0.77807575 -2.3386893 -1.483437 -0.8957889 6.5077376 -4.2931232 -0.66595423 2.3758442 4.5685153 -1.3021815 6.7234855 3.704142 -0.19335617 -3.1200056 -2.8985016 2.1011722 2.7284684 -1.2161654 -1.4004669 -1.4884964 3.1384835 -3.036199 4.425877 3.8429058 2.1145375 2.546829 1.8962452 -3.8175614 3.001391 0.8956202 4.376966 4.7484045 2.3429482 4.644919 5.7682753 4.1454105 1.7050979 2.0353758 -2.7549798 -1.0124375 1.6970124 -10.081335 -2.0315483 -1.1064396 -7.7713337 -4.0977426 0.4856122 -4.100671 -0.45060903 -1.2577194 -2.0899518 3.5956264 -0.4921082 -0.5646413 2.119448 -1.0851887 2.3338513 0.7538903 2.6482944 -1.6079574 2.226734 -5.522971 -2.5605578 -0.40239707 1.4593145 -2.2357485 1.1703614 -0.7218937 -0.07678304 1.6133944 6.750755 1.569335 0.5604047 5.2122216 -1.8793356 2.4019108 3.2945442 -5.913256 0.352518 -0.9894519 -1.8142968 -3.1636682 -5.689044 3.2930493 -4.7212057 1.1719912 2.2101905 0.9870028 4.0759616 0.5143929 2.1519039 1.1607921 -2.481424 0.9057628 5.5639896 -0.37516168 3.3271782 -0.36650848 -0.4482533 -2.7332985 -2.9503124 -2.1125557 -1.0646771 3.786653 4.7560983 -3.9593644 -3.5496259 1.8851466 3.8134236 -2.342138 1.0618211 -3.6953087 7.1888657 -4.5173826 -1.8446709 -5.423509 -0.828871 -1.0978593 0.2185317 1.1095982	5,6,7,8-tetrahydrobiopterin is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.
86289330	-1.815289 3.8685405 -1.617763 -3.0583727 -0.005691629 -7.856864 -6.9620714 3.1755583 -1.6968819 1.6628588 7.302985 -8.237355 0.19824424 10.186213 5.565824 -2.1738465 4.029244 0.7621336 -10.449698 4.122755 -4.350175 -5.390674 -0.08080673 -6.0794773 0.7238252 -0.6294713 -1.7262042 7.1375713 -2.913654 -3.7992992 -0.63794315 -0.17265102 4.313425 2.7130125 0.49112925 4.241479 -0.026316449 2.5527458 0.5395725 -0.9084906 -0.64107656 1.9991312 -0.1763655 -7.540899 3.4675577 -3.4207797 7.790629 -4.5271516 0.54302496 4.5023913 6.44127 -0.7506473 3.504384 4.7336125 -1.9105762 1.0252074 -5.5868998 -6.283325 -4.108568 0.08050321 -2.6815782 -1.1736653 -3.54346 0.029288858 -1.2723634 0.42226002 1.5376073 1.8030598 -1.6656513 4.55018 1.931739 -0.46849212 -0.03750968 0.9276286 -2.5855606 -4.229214 -6.7638016 9.698022 8.091461 8.227326 1.5393779 -5.4616547 0.27515346 -0.35017386 0.66549367 -0.41450432 -0.21454468 -2.0563543 8.950692 -3.797385 -2.1049492 -6.4436517 -1.2524533 -0.7011003 1.9064045 0.57753253 1.72469 0.04746507 -4.585766 0.70508444 -3.0296044 -7.282952 -6.7323136 -2.7535362 5.578464 1.535165 0.93098295 -6.1675196 2.4921927 -0.37642068 -3.6193516 -2.5146987 -3.6019797 -1.0071852 7.95049 -3.8857834 2.1057606 -1.3564321 2.6534295 6.755724 4.4304943 -1.0584023 -4.779644 -1.9409174 8.53906 -6.7666664 4.8867793 5.9080873 -2.3059752 1.5375569 3.90731 1.1497179 -6.9328256 1.0045718 9.49482 5.721356 -1.6947931 -5.2550306 1.7331516 7.49006 -3.3526628 -1.5626694 -2.8625793 4.8908763 9.616315 -6.6541758 -1.2416315 0.5669682 -5.565105 0.6108609 9.590886 -3.4558463 -13.1393 2.3654664 -2.3078234 0.8651121 5.6086044 0.16526301 0.19143532 -8.197886 -1.9751501 -0.044148363 -2.420377 -2.8720002 9.528524 -3.4436116 9.944483 4.3654523 -3.5329971 -4.1511965 0.63765013 0.78509367 6.1643405 -2.6151013 1.9378078 -2.9199553 4.3275175 0.84669214 -3.6491725 2.5897713 5.476644 -1.4968332 -8.366934 -3.662223 2.4973495 -1.5710837 -6.43002 4.071889 -1.2301928 0.16650958 5.156668 -2.5352285 0.71353763 0.78509724 -6.7721877 -3.136294 4.7298937 -2.393643 -2.4304688 -1.5935507 0.8731918 -9.045404 1.6220236 3.6552644 -0.10392475 1.2457664 -0.9800545 -1.9074838 5.6985044 2.016753 -2.301046 6.8587627 1.4084722 0.284104 5.2769666 1.2517241 -0.98800063 4.281496 -1.2828758 -3.2678611 2.2913232 -9.274586 -6.4926353 -3.4010878 -5.5867305 -0.08990663 9.328161 -3.5849829 2.3429134 -5.5670633 2.5823088 9.505502 3.6153066 -2.9095278 -3.9348466 -1.1361915 -3.300137 1.1931995 2.157199 -2.264733 0.92411566 -6.589197 -5.549307 0.42263192 0.9818103 -3.2253356 4.6176286 0.642499 -3.7639234 1.3109846 1.2515 4.993817 4.475351 -0.9169029 -4.380313 -0.9342434 2.7305653 -4.548254 1.512991 -7.728269 -0.62201005 -5.325497 -4.9115644 6.1114097 -7.4502053 -0.4183864 -2.7230277 1.1131363 -0.426786 4.9119024 3.1953034 -2.3140166 0.7676551 9.859206 11.103067 -2.550631 4.7467327 4.9731116 1.570766 -0.6224123 -8.749771 -7.832805 -5.4696603 8.106744 4.983654 -4.916219 3.5604837 -0.35306054 7.1834855 1.6644496 0.9513737 2.2079332 7.5827684 -2.7477238 3.0044768 -4.837787 2.1647396 -0.6687126 1.6050466 5.7974367	2'-hydroxyformononetin(1-) is a flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxyformononetin.
129011094	2.779354 7.1584 -0.38004822 -2.109271 -3.5113502 -13.964057 -4.394288 -0.804182 6.365174 5.0982413 6.2710385 -7.3828692 -4.1374235 13.373931 4.582984 0.23458344 9.590591 -3.133053 -15.46517 10.279361 -7.97637 -10.596192 -8.486226 -5.9463463 -6.673619 3.1859326 0.3973311 13.65463 0.3699323 -4.224959 1.22182 0.31570554 3.7286122 8.466672 12.361877 0.46642792 -1.5659074 6.575257 -1.0829775 0.19144928 -9.600747 2.9930794 5.7100463 -2.9383526 1.6216984 -3.6005428 4.673174 -2.121031 -2.3074691 11.599658 7.951952 -3.9083705 6.5612946 1.1336763 6.693855 6.372801 -3.6060295 5.3062525 -3.3141057 0.7830279 2.2809067 -4.9893064 -4.920151 6.132898 -3.852289 -1.6430922 3.0379813 5.5103793 0.45958757 -3.8231223 -0.28030443 4.263109 -4.671026 -0.57858574 2.3496137 -9.177097 -10.94795 13.141327 6.5528316 7.0306983 -4.0865846 -7.9286604 -2.965884 5.4020066 4.3499246 -6.524654 3.3545368 -1.894159 12.962102 -6.5825853 1.8751942 -4.388387 -5.046133 2.9957004 -2.6276321 1.8148295 2.2263398 1.6856575 -4.5181966 -2.6269674 4.1146083 -11.3577175 -12.935621 -0.22410414 9.6933365 3.7946172 -5.9828563 -7.9066725 -2.7633426 5.725116 -8.680228 2.3500628 5.4119153 -1.0114356 13.331052 -9.025229 -0.58997667 0.34553793 8.363907 9.086622 7.2537413 1.9708941 -8.206624 -5.5611773 10.643965 -16.118402 13.785576 7.5033283 -8.976075 8.568358 2.3816445 2.448881 -13.230623 5.3799405 17.641346 7.7405047 6.626002 0.18760337 11.131481 12.238224 -8.060676 -1.2855697 1.7092359 6.5925207 10.158164 -6.45422 -7.076484 7.6487446 -7.246755 2.170541 3.929999 -1.3506867 -11.23622 1.2778277 0.94862455 2.128002 12.687902 3.0245917 8.230055 -7.2044477 -11.958228 2.2575366 -8.4045315 -3.6629725 -1.9994339 -5.4965715 17.742208 4.709608 -6.4217396 -3.265593 0.47557265 4.6846957 6.068291 -1.0991131 -1.6270633 -1.6808091 3.0361204 9.398066 -2.8773172 4.508713 -2.2785914 4.021219 -12.300981 -1.9839565 4.7446957 -4.1132035 -1.6554309 -1.7067236 1.0863787 2.3242009 8.992647 4.7497296 6.0311513 0.35603642 -3.2444627 3.64304 6.69229 -0.84287965 0.6877217 1.0814023 4.02831 -3.6254656 7.0537567 10.193899 4.452364 4.105141 0.22873285 0.03404048 1.48716 7.6754384 -0.62486094 0.6792307 -5.177638 -3.977668 3.3921158 4.507909 -0.83701867 -2.8451717 -0.4670196 -1.5507361 4.807067 -8.788601 -5.4908714 2.9867163 -2.607734 -9.955534 -1.0042366 -0.9644662 1.4757769 0.33734924 0.9553201 4.015857 5.662619 -0.836214 -1.4719185 2.9034035 5.417012 1.2035229 -3.794726 -6.191276 -4.4427786 -7.033967 -6.8996363 1.6331024 -0.5735726 -1.5903705 3.5730956 2.2385468 -2.393046 -4.0713115 4.107003 5.656794 -2.2861834 4.747519 0.04067269 8.073067 5.5748825 -10.85076 0.07054089 0.34930065 -7.020458 -2.2893884 -3.199318 1.9550301 -9.219437 -5.0987234 1.6771921 -0.01793649 6.9282002 1.7791623 0.34087572 -1.5883565 -0.71852565 11.383601 13.326812 1.4914603 1.145127 -2.1874168 -0.73229337 -3.702885 -9.532414 -8.472402 -1.850829 2.1990526 6.1803207 -10.6124 -7.388241 -3.333443 12.903047 4.2116823 2.3529534 -3.1493552 15.858937 -1.0932083 0.6443899 -12.590796 1.3067403 -6.3181744 4.7987595 6.3490415	2-hydroxyestrone 2-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 2-O-(beta-D-glucuronide).
2484	-2.3445442 3.1803493 -1.8789763 -2.401884 0.20960471 -4.3927674 -6.2981515 4.73689 -7.3323307 5.744064 6.2079854 -4.7771974 3.2564101 8.712383 5.6101003 -3.2167463 6.0447865 1.8073893 -10.148835 3.0251987 -6.3742094 -0.8222894 1.842001 -9.406914 0.10645247 -1.5628226 -1.0835955 9.870756 -3.3179376 -5.1098776 -0.54691577 -0.042217515 3.0960255 4.8840423 0.061693754 5.405851 4.488445 2.9057367 -1.2768898 0.89082706 -2.2454891 2.0914629 3.9793503 -6.160899 -3.1719859 -2.6444519 10.8890295 -4.7645836 -0.9066335 3.343728 6.864473 -0.14856382 6.0169024 2.0994067 -2.3504539 0.12595074 -2.189066 -6.879207 -5.291521 -0.41326085 -1.4783069 -0.3367033 0.39177775 4.7122264 -1.4897907 1.7719101 -1.3803295 -1.6468213 -1.3767343 2.5762632 -2.7044027 3.447995 -3.214409 4.1276126 -0.8202675 0.322819 -3.0831327 5.1289682 7.7541723 5.8566537 3.057323 -0.49276027 2.9304993 -0.335876 -1.4878047 -1.0585878 4.7268825 -1.9592757 7.8019404 -2.1182761 -0.7753673 -6.95441 0.17734456 1.0235274 2.095674 2.0892441 -0.0047653764 1.9399319 -4.640335 0.93277997 -4.349971 -2.7497892 -2.0616333 -1.5444257 2.4189963 2.0498695 0.20000574 -3.8013504 3.3956308 3.436914 -5.856141 -6.119877 -8.805742 -6.1553044 4.2730775 -2.987598 4.8419166 2.6291602 -0.91116655 6.895837 0.7463196 -0.94292814 -3.891567 -0.9000234 7.8485374 -9.381244 4.3970776 7.7976303 1.7043426 4.699843 8.462217 -1.2623767 -9.02684 1.830918 4.445087 3.5381324 -4.0523486 -4.7739754 0.48668063 3.6452632 -6.437081 -0.13333628 1.0350498 4.4307866 11.11251 -8.603082 -0.78610796 1.6590583 -9.33749 3.231649 10.256501 -9.286074 -13.732201 4.613121 -3.5583272 -1.4136958 0.30554736 -0.39598167 2.6709113 -8.685587 0.41847485 -0.6072736 -6.3842297 -3.9231982 4.2653337 -0.47961077 10.898859 7.3007936 -2.7223208 -3.34074 1.6311916 0.5482199 6.0930824 0.6439565 5.5990705 -6.736039 6.430886 0.4894928 -10.138756 -0.09111443 11.752227 -1.8418996 -4.6079664 -0.643715 4.7174287 0.13365567 -7.843719 4.3949556 -3.6743722 -0.29045397 8.117847 -3.0208597 -1.0808612 -3.2741184 -1.9178873 -1.7895014 1.6910112 -1.0990083 -1.1177487 0.81337667 2.0927098 -11.778569 2.2131667 0.3119688 -0.5033843 2.273331 -0.030336007 -2.3624177 7.056135 2.4418783 -0.7152079 9.653555 3.146482 2.3374062 5.5460205 3.6812592 -3.8605704 6.059613 0.09641149 -2.6643043 3.3545644 -10.595162 -7.4997797 -3.7397082 -9.1009655 0.24741727 7.6391983 -1.8275717 2.4578192 -3.2680447 3.465836 11.153361 2.0623415 -2.4587402 -2.5138226 1.343935 -2.878665 0.48940122 2.5289948 -1.0760126 0.97377694 -3.418013 -0.84375185 -1.2692565 -2.3137228 -0.55521506 4.265507 0.16305041 -7.1212964 4.4717083 1.9506464 8.190377 7.0016313 -0.5453171 -6.6543217 -0.95806944 4.344359 -5.408543 0.7827313 -6.789626 -0.88301146 -0.11136122 -7.1274486 2.2105203 -6.645186 -1.1914344 -1.0691187 0.8424778 2.484712 6.9073663 2.4848762 -3.2918315 1.3121035 9.306697 12.6125765 -7.3095264 0.99827045 7.850791 1.0023992 -1.7435145 -10.633135 -9.546554 -8.769256 8.16496 3.4752793 -2.0778482 6.032826 -2.645908 7.069715 1.5320773 3.816669 2.7548099 9.089687 -3.8844097 2.0477185 -5.930596 2.435227 5.3699346 1.8206185 3.0091445	Butenafine is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a tertiary amine and a member of naphthalenes.
7362	-0.04329875 2.8999991 -0.8953677 -0.855802 -0.687032 -2.1692832 -3.2041976 1.6229802 -2.3623893 1.9758576 2.8865252 -1.7698357 0.60336804 2.6102145 1.3558671 -1.9011743 2.286842 0.23819712 -4.114171 1.3740522 -1.4280154 -1.2572974 -1.2924279 -1.2223086 -1.4918814 -0.8515534 -0.06107653 3.1231215 -0.94892377 -1.9146918 -0.6565198 -0.26171184 0.86834985 0.97175044 1.9369547 2.5191565 1.7109082 0.72935134 -0.27530557 0.20213628 -0.5472312 0.3180819 0.7951654 -1.1284126 -0.06695816 -0.45516744 2.9028695 -2.198676 -0.8742438 0.49105644 3.0184515 -0.0821936 1.7909297 0.69045365 -0.51983297 0.23225287 -2.286626 -2.299058 -1.8626933 0.49985832 0.29104635 -0.36987907 -0.28394473 1.1447831 -0.62481564 1.9057904 0.6150674 0.58440816 1.0418353 -0.8216211 0.2955961 0.6985542 -0.2887036 0.74040145 -0.9923941 -0.489008 -2.1804934 2.9956977 1.5053537 2.6182017 -0.11053629 -1.7471113 1.2579336 0.026124373 -0.7560792 -0.67497945 0.019763887 -0.95955795 2.2808127 -0.91218376 -1.1741302 -1.5379063 0.61411047 0.37777665 -0.2662325 0.055399846 0.029653072 -0.061189532 -1.172946 -0.6677738 -0.9819493 -1.9199692 -1.6895024 -1.588353 0.7223634 0.74743557 0.23962262 -1.9909021 1.9261572 -1.1803017 -1.4326279 -1.0030775 -2.1895828 -1.1534895 1.525869 -1.3649917 -0.039871596 0.49556917 0.612223 2.2612739 1.0318122 -0.25304037 -0.53418523 -0.8176399 2.323123 -3.3143215 1.7602978 1.3717055 -0.21253158 0.11988035 1.0721859 0.2316804 -1.4982731 0.98172617 1.572669 0.7568236 -0.29950815 -2.5329285 0.09101208 2.1162796 0.111171044 -0.2802694 -0.068100974 1.9530665 3.0829887 -2.1585634 0.19086733 1.1887404 -2.2128954 -0.9604595 2.7643075 -1.3658289 -3.767233 -0.011056185 0.4852117 -0.32996702 0.6675521 -0.191068 0.7422773 -2.3139381 -1.1631323 1.3365042 -0.1984415 -1.1234819 2.422921 0.019840002 2.8893518 1.6445351 -1.1164757 -1.7454506 -0.40860862 0.43308675 1.84786 -0.71130913 0.2631498 -0.95839643 1.398933 0.030202664 -1.250085 0.046147488 1.8589268 -0.45448703 -2.6262999 -0.94202757 0.27227497 -0.11515953 -1.8141644 0.31540716 -0.42490503 -0.55253655 1.9399129 -0.9730871 0.58357745 0.1311624 -1.2038265 -0.5291612 1.7853484 -0.6442148 -0.5364957 0.0751193 -0.661355 -2.460831 0.30548573 1.822207 0.5383721 0.733211 0.28607133 -0.2880797 2.585644 1.1435217 -0.38204592 2.0424697 0.94555485 -0.82252 1.1013094 -0.8643862 0.44372332 0.44209445 -0.47776175 -1.2870759 0.26562718 -1.7812959 -2.0065582 -1.2462649 -1.1039989 0.8220206 2.7194324 -1.1855919 0.10338627 -1.052646 0.33829385 2.2542727 1.8129659 -0.28386724 -0.6591406 -0.84862137 -1.978316 -0.26773003 0.26692653 -1.3285499 -0.30322686 -1.9778861 -1.3714515 0.060239613 0.036138803 -0.16701846 0.3212637 0.72493446 -1.6541386 1.5794839 0.65951186 1.8616076 1.680495 -0.7334136 -1.0467172 -0.49519238 1.3596851 -1.6222428 -0.08699238 -1.9188013 -0.42918321 -1.3838886 -1.1915827 0.7558986 -2.9754043 -0.00019364804 -0.8863346 0.77867913 0.18425216 2.4680436 -0.002225481 -1.0784706 0.66960585 1.6123878 2.793745 -0.8755198 1.7335807 2.2824078 0.5309927 0.19119136 -4.187035 -1.1078919 -2.3092136 2.9817827 1.3444299 -1.1038251 0.95710534 -0.46242687 2.2523293 0.8918365 0.16675067 1.1645296 2.2967892 0.09210181 0.8987868 -0.6063582 -0.06944015 0.09726435 -0.22988339 1.3976617	Furfural is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It has a role as a Maillard reaction product and a metabolite. It is a member of furans and an aldehyde. It derives from a furan.
49	-0.3832968 1.074303 -0.52997565 -1.5892396 -3.1343374 -3.1336422 -0.042432845 0.32237682 -1.1449039 0.8070374 0.78671217 -2.814799 0.5721423 -0.5287911 -0.64638925 -0.9376434 0.12929648 -1.0607096 -3.2601774 1.46698 -1.9779811 -2.3052275 -0.48314488 -2.6226053 -1.7748982 -0.6358069 1.0148598 2.9724283 -1.2353917 -2.5498261 -0.29793555 -1.5037473 -0.4648179 2.7501 2.1630697 2.2625477 -0.37539667 0.8699062 0.024459556 3.228748 -0.84071904 1.192983 -0.15447408 -1.0832183 -2.258643 -0.22098705 0.8128521 0.3929512 -0.49637157 1.641779 2.929026 0.41829407 0.03782698 1.4471987 1.3285078 0.8518951 0.88231826 -0.06486154 0.07019948 -0.9651848 -0.28971493 -2.2806282 0.9969862 2.7637956 -2.7676814 1.6694522 2.3811212 1.4552855 0.56069195 0.4529189 0.76156634 3.271045 -3.415261 -0.9720656 -1.3370334 -1.5323019 -2.6858287 0.51770294 0.7459091 2.8875856 -1.5220227 -0.8069018 -0.9702256 2.00779 1.5606544 -2.4668896 -0.9507429 0.57259786 2.0687149 0.05101553 -0.9915646 -0.52807754 -0.36821005 2.2083726 -0.7527517 1.9040636 0.9225505 -0.11562151 -1.9603558 -0.6369121 1.0015591 -1.3470626 -1.4123976 -1.1809798 -0.44680274 -0.9480703 -2.361952 -0.25314885 -1.0651101 1.2278291 0.1500795 -2.0015166 -2.4338865 -0.380214 0.18270278 -0.31548688 1.1018298 2.2245522 0.35099065 1.6474597 -0.3959125 0.11738931 -0.50050336 -0.32892615 -0.5442957 -1.3632711 3.4846177 2.8623059 -0.55834544 0.1713478 2.5372221 0.12722982 -3.7540684 1.4716927 1.5591173 0.25235868 -0.6353371 0.63944113 4.410338 0.7945352 -1.3489463 -0.2744404 -1.9888834 1.4336927 2.6550446 -4.3717585 -1.4673084 0.9111155 -0.28286612 0.29641926 -0.8574517 -1.0644225 -2.982628 1.1296364 1.9558957 -0.65941834 2.019179 1.015414 1.4714714 -1.1526773 -2.6283183 0.68675756 0.2584401 -1.9336486 -1.2190934 -1.5972236 3.7134838 2.1352656 -2.2124205 -0.5390094 -0.6718031 2.5261185 0.86098677 1.0812217 -0.74919015 -1.4056381 2.5736976 3.371006 -2.1116986 -3.2902105 1.691828 -0.82999885 -2.555713 1.2208503 0.7520026 0.56550163 -2.4705076 1.3768595 0.32027698 1.2941728 2.0090244 2.3024342 1.838485 -1.6603283 0.036942944 -0.64386046 2.7437193 0.95562106 0.61049855 0.013560213 -2.0008721 0.34689462 0.5484134 2.7663572 -1.2755628 -0.37549093 2.106873 0.29955918 1.915206 1.4300774 1.0065384 -0.77977896 -0.49424368 -0.34898108 1.7726219 0.6117314 -1.6266338 -0.49815375 2.0408278 0.7817173 -0.47249353 0.9330589 -2.0457544 1.2167319 -3.057517 0.7340098 -0.62920815 2.2514095 -1.777126 1.88218 1.4009607 2.2850087 -2.1426861 -0.96838194 1.5983506 0.14025839 0.5179431 -0.7694225 -1.4452614 -1.1375239 -0.7520437 1.7769867 0.3648053 0.15794224 0.38054255 -1.6787214 -0.90427953 0.37571186 -2.0216074 -0.9104507 2.3404512 0.37136394 -0.8253196 0.64748335 -0.7742043 -0.1258917 0.8528362 0.057677157 0.92631984 0.63714266 -0.0045252685 -1.6073396 -0.7162514 -0.40599105 -0.45932382 1.1775998 1.2786905 0.21523203 0.85180557 -1.3565391 -0.17147255 -0.8922289 0.3185801 1.9902167 1.6861207 -0.692673 -0.13074364 0.35002488 -0.8836378 -0.6068781 -2.6904144 0.861724 0.39049336 0.46042448 0.888995 -0.48588443 -0.30437633 0.5329243 0.95872575 0.3745998 3.436537 -0.39877832 1.6598673 -2.636222 -1.458408 -2.7833636 -0.63330734 -0.16878611 1.7394559 1.3576561	3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
57370964	1.1343379 1.2498087 -0.47700143 0.2841373 0.19626454 1.425556 0.11144066 -0.6239191 -0.31522125 0.48400038 1.4822729 -1.4508837 -1.1510913 1.5282607 0.18270671 -1.3130171 0.039638147 -0.32710832 -0.8370237 0.7789542 -0.39995566 1.31938 -0.18860288 1.318054 0.24626082 0.45454988 -1.0490146 -0.6529354 0.24963006 -0.5672582 0.2602679 -0.8673816 0.34007394 0.0023783594 0.587343 -1.3574842 0.12050948 1.6201103 0.28995383 1.1893055 -0.9701112 -0.7141248 -1.9386878 -0.30466443 0.6251087 0.9755969 1.4169738 -2.082201 -0.6291008 -0.8458982 0.5923408 -0.014760464 0.9816645 0.25179628 1.4184293 0.9942033 -0.52898353 0.18756819 -1.4202564 0.026374057 1.646117 -0.6631336 0.17338721 0.13463184 0.11432052 0.5236868 -0.12363247 1.6630375 -1.0973669 0.41407704 -0.097202666 -0.9786048 -1.3061972 -0.34022415 0.81579506 -0.5151267 0.3867708 -0.10231206 1.8527 0.60898817 0.040938593 -0.92298985 -1.7314429 0.570112 -0.71190584 -1.4628143 0.7242098 1.1091394 0.82701945 1.1672466 -0.13743341 -1.3823737 -0.75037485 -0.1911607 -1.3295051 1.1269612 1.3744926 0.09200276 0.6777741 -0.09267361 1.7853733 -1.0680518 -1.3444325 0.35192493 -0.48678192 -0.81484056 0.78511834 1.0090077 1.1961706 -0.84309816 -0.95265126 1.3375467 1.4952028 0.574138 1.5474015 0.6849054 -0.226796 -2.004569 -0.766747 -0.26653382 1.322271 -0.8812501 -1.0454427 0.14256667 -0.57045037 -0.14727953 0.5843743 0.26484388 -0.19783622 0.65554965 -0.61778694 0.18282954 -0.0032680556 -0.58569527 0.014376476 -0.13133514 2.0084558 -0.25676733 -0.06741752 -0.8362368 -0.8914145 -0.030181073 0.11978401 -0.66019744 0.43140438 1.0931388 0.22514147 0.4838822 0.043578222 0.12938663 0.5472862 -0.64065146 -1.7978716 -0.41634324 -1.2743835 1.0663954 1.0112859 0.24598725 -0.6554395 0.9894291 1.1185017 0.0072221756 -1.0015283 0.21822637 1.1869475 -0.6177882 0.8749937 0.3798597 -0.046143845 0.3029936 0.6302895 0.0010300875 0.45001897 0.5930299 0.3249171 0.64111304 0.7862594 0.23909241 0.50762373 -0.673332 -0.300642 0.076929204 0.2007381 -1.9863868 -0.024859294 -0.36822122 -1.4907613 1.0427098 2.108255 -0.06522876 1.1532029 1.6829429 -0.4284288 0.87281 -1.187953 -0.18345173 1.0615419 -0.12471418 0.16159897 0.6894388 -0.2936578 -1.2636346 0.6737573 1.2522367 0.27623707 -0.16745205 0.3062804 0.7909006 1.1920937 2.1330454 -1.1232661 0.9901839 0.33376887 0.23769444 0.058285102 0.050079443 -0.34851474 1.1109675 0.4043337 0.0751959 -0.19715706 -2.7056925 0.45761696 0.18880975 -0.48020908 -1.4417413 0.28022093 -1.532003 1.2710998 -0.23759703 1.9020139 1.5775533 0.5486131 1.358915 0.41025817 0.54732096 0.20390233 0.7543794 0.03897404 0.39809725 1.357616 -1.8426473 -1.52179 0.44409633 -0.2645754 -0.7189374 0.5969704 0.60427344 -1.2506 -0.82613313 -0.3180442 1.2643669 1.0739815 2.4134247 0.51343286 0.85531676 0.11225855 -0.81411284 1.0210707 -0.033039033 0.8100097 0.5385858 0.9574741 0.004436489 0.6423561 -0.3032927 -0.9590055 -0.4838774 0.48049986 0.92817295 1.1096709 0.23386654 1.072257 0.9705574 1.4439574 -1.338973 1.0748363 0.08780087 -0.6688888 -0.019623458 -0.16180585 -1.8754935 -1.9267043 0.9132213 1.5722889 -1.3690019 0.25796106 -0.64189076 -1.0360465 -0.012672491 1.0118932 -1.8973501 1.7078154 -2.0505965 0.05095344 -1.6917425 -1.7833652 0.47267008 1.533596 -1.2808075	Magnesium dichloride dihydrate is a hydrate that is the dihydrate form of magnesium dichloride. It is a hydrate, an inorganic chloride and a magnesium halide. It contains a magnesium dichloride.
70679093	2.275041 11.368559 4.8848248 -15.172417 2.9491577 -20.63699 -4.106992 10.064765 -4.8920393 6.3541017 9.188457 -21.181456 -4.0016475 -1.5873158 -2.0591688 -7.4183354 -3.7750692 3.459296 -27.96581 4.4709535 -16.535078 -15.041138 -5.6000915 -26.915016 -10.032779 15.859986 3.7538736 16.958508 -10.034427 -13.138447 4.3635707 -10.102015 -1.8452107 15.496664 20.307678 12.20436 -12.316254 27.704517 -6.69068 14.498285 -9.901052 -16.070124 -3.132914 -3.4179807 -20.215103 -0.86970633 -5.002966 10.188476 -1.5993004 23.436865 16.16053 6.388097 13.752643 9.748012 16.323677 -11.749975 4.6198983 3.5935829 -0.34720662 -7.096275 -3.3340118 -25.120882 7.1830935 25.420555 7.2711344 1.172527 2.7195127 -0.12405038 1.6782146 -6.5960937 -0.52399284 1.7950513 -13.207367 12.366443 -5.6340823 -1.5685885 -9.34837 14.4376955 1.856456 5.9710665 -17.870907 -6.6333213 -0.916544 13.979313 7.6566215 -5.089457 12.96063 8.156078 27.36891 -10.754334 3.1477013 8.080827 8.223269 -1.7493712 2.5673132 -0.5442653 4.017635 2.8587108 6.129829 14.412867 14.489031 9.411338 -14.9165745 -3.6812422 -8.839143 8.2591915 -0.88675493 8.467172 5.9503503 17.619429 -12.675296 8.607949 -13.128242 -3.5189333 10.028909 -8.023655 -5.4271007 10.460345 15.862236 21.9074 24.232159 10.897319 -20.749193 -1.3187643 8.1646595 -33.215862 19.87623 25.596909 -4.730249 12.39456 22.69101 -8.795778 -13.243374 14.257257 21.681377 -4.756502 8.262834 3.3885972 32.267113 1.2928638 -17.371952 0.85655475 3.3818142 12.1550045 30.287914 -31.648619 -12.089537 24.698208 -20.080326 2.965967 9.850738 0.24138057 -17.452827 9.354393 -8.368993 8.2452135 18.233511 22.899702 33.26454 -3.0296292 -23.855503 4.186377 -13.39968 -16.011301 15.646182 2.3169022 25.166162 16.856441 -10.821311 12.845463 8.031265 23.41782 0.56485635 -1.6531909 -7.290975 -2.5767767 31.563774 18.433838 -27.322762 -30.009493 -1.8249569 2.7813106 -13.915154 4.779629 14.717236 7.1137824 -1.0851879 -2.0051098 13.162272 18.646566 8.529132 25.625914 -5.432416 -0.9947612 -0.046737224 5.970531 1.6702588 13.92675 9.847844 2.3006907 -10.893107 -0.92632 9.298785 12.168226 6.5626526 -15.289437 -0.08586599 1.5395216 1.824361 4.362091 -2.528269 -4.612473 3.935838 -16.330788 -4.1825824 4.585285 -15.095688 -0.797316 18.051565 -10.753506 -7.470571 8.560108 -7.775136 11.870638 -34.609783 -0.9335163 -13.972897 2.9237266 -12.36276 18.72123 -0.03100799 5.2018795 -10.452493 -6.5966096 3.2286923 -1.9887167 23.921127 1.5942621 -13.758612 -0.7039467 -3.924039 -6.2588515 6.714601 -6.037944 14.160042 8.582083 2.663588 -9.081824 -8.986468 12.602738 12.898576 1.0170267 -4.095811 10.165169 4.272228 -2.3259258 10.809648 -19.485825 -14.51944 -2.4999378 0.92772764 -12.5522585 -0.2656492 -7.1276693 10.927165 -0.8859751 6.0635853 -8.456426 19.001345 -8.216937 -7.4002047 -8.04404 -1.5728227 3.8029523 12.36886 26.03595 -7.3018484 -9.995836 15.376427 -4.590432 -9.461695 -3.061634 -4.619349 -1.9791211 23.833982 3.384119 -2.4905436 -0.9913542 18.007236 12.096246 17.262854 2.6521502 20.889757 -5.5050035 5.5692887 -22.186806 7.1052623 -2.112769 12.012366 11.391003	N-(2-hydroxytetracosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
46873828	3.8005874 23.14286 3.2667634 -11.102457 7.7154813 -30.443653 -1.4186281 18.217152 4.4218006 12.5068655 15.367211 -17.653801 -0.24265188 5.784096 4.8042393 -11.589523 7.3115325 -2.0988064 -37.967594 19.41107 -23.871656 -21.357817 -22.649885 -20.74645 -17.487339 9.056573 8.060194 17.480778 -10.465795 -19.018284 -1.3130616 -1.2819304 5.8238587 21.320343 19.801878 11.410986 2.6834607 21.959991 2.508104 9.48202 -14.479878 1.6426619 -6.067665 -6.3186817 -25.58542 0.42958787 7.2513475 1.932572 -5.5659013 13.825581 22.730978 1.359074 11.939514 14.642476 22.007475 -4.2922587 5.5133142 0.87031686 -8.023895 -15.42387 3.0941682 -14.151624 17.023746 19.349047 -11.018531 2.3696916 9.038885 4.1031055 4.3775396 5.8362355 3.1127474 12.351728 -25.131575 9.2628145 -4.2334833 2.029768 -21.484762 7.564708 4.7425666 10.355118 -14.611744 -12.783159 -3.092543 12.175005 5.530519 -5.603358 10.196043 11.178246 17.502172 -9.456015 -5.4779935 -1.2047703 6.1115217 9.399928 -6.492393 -0.5866704 15.309472 -5.3900023 2.333228 3.9376678 12.028734 11.527106 -14.6776285 -4.3392615 0.0986094 -5.195538 -1.407028 0.40201086 5.1978717 24.842022 -21.327286 -7.5090594 -14.845631 -1.518674 12.620503 -4.760687 -1.6178029 4.3570085 13.343887 16.930246 17.402178 -1.6587782 -29.029474 -1.9115748 13.075014 -24.047338 34.865913 19.425646 -6.0181074 21.224224 18.268097 3.3078604 -19.7593 23.645031 31.467873 -1.5020345 4.800646 0.4165331 35.992817 16.305826 -1.6837425 -6.800499 7.793048 21.672268 33.844254 -28.029226 -8.513962 29.812325 -27.70404 4.951997 18.717373 -0.60948086 -25.636875 6.1325603 -7.9324107 6.6045647 25.425436 23.353273 27.216867 -14.292705 -20.85238 1.0916576 -24.922432 -12.5717745 8.998021 -18.107782 38.989952 13.89743 -18.19021 -2.817795 3.9907885 11.965626 14.561061 -6.2876973 1.3308414 -8.449695 33.20037 14.549064 -7.7100163 -10.531508 6.1723237 -5.014129 -10.443083 1.1573813 20.250036 6.1331763 -3.5877757 -5.648743 5.9055905 1.0143607 21.587461 14.978548 5.6119456 -9.342483 -7.8914294 8.806353 4.339796 -1.7161604 -0.7227061 -5.615187 -12.663986 -12.462657 13.848899 19.69965 0.85505396 1.8027104 5.551088 -1.3563352 15.16983 15.976106 6.0737705 6.4905114 -0.36687636 3.597096 4.545534 14.865643 -11.864109 7.7778854 15.308746 -0.007865742 -3.9537184 -5.18121 -11.223975 11.975455 -22.167618 -10.168301 -8.048629 4.870481 -3.4803329 0.764551 -1.1495434 14.434182 -13.194761 -8.422924 0.6288336 4.6885138 20.404158 -3.624073 -4.5266085 -5.006291 9.333417 0.36082536 -2.1199539 -6.2556767 12.900472 -6.2135005 1.3438977 -11.590172 -7.2416544 0.3098249 20.29312 10.298635 4.439045 3.340655 -6.0264893 8.019234 10.659598 -24.03098 -3.2743273 -2.7040598 -2.2963488 -14.915328 -5.443759 -1.9301783 7.873762 -4.0937753 13.701875 7.080319 14.28395 -9.382951 -1.997643 7.7173862 16.994415 1.3399101 28.252298 4.323756 -4.8803244 -12.861843 -2.7220798 1.2739027 -2.252744 -6.6673822 -6.4630914 2.2047539 17.30586 -11.395445 0.34666768 -4.9131365 13.404843 -7.8329134 23.774866 -7.940184 18.881697 -7.8510933 0.6925726 -21.472586 -1.9613404 8.656751 12.083189 8.251604	CoA-glutathione is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. It is an organic disulfide and a glutathione derivative. It derives from a coenzyme A. It is a conjugate acid of a CoA-glutathione(5-).
12302582	5.7853007 4.896597 -1.2657853 -4.1509905 -8.0568495 -6.7708693 -3.4099789 -2.6212275 4.292386 10.223177 7.900166 -8.201879 -3.845448 11.792597 2.7672946 0.86070955 18.447067 -4.781555 -11.646588 6.1982384 -4.395563 -16.050169 -10.731634 -1.1108835 -10.638029 2.5267913 0.5864601 17.98586 0.50426185 -8.006934 2.5355148 3.3839247 -1.6100887 8.018711 13.966264 -1.261529 -2.5066288 7.530095 -4.7172885 1.1910625 -9.447129 6.643103 17.623959 -4.2694774 -3.1086173 -2.2485857 0.068340056 -0.46309605 -4.044018 6.23583 8.769313 -7.8449817 5.370034 0.8603842 5.3508167 13.339824 -1.8252836 11.988096 -1.3111678 -1.2525465 10.466466 -9.441422 -3.4373493 18.069132 -6.865199 -2.3076568 4.9371576 4.5228314 5.511053 -4.9043956 -6.726904 3.7312741 -12.677282 -2.4018161 5.154419 -7.6304255 -3.1488109 11.779878 4.646823 6.139791 -6.118823 -3.811543 -2.5154455 10.271045 4.714452 -8.63673 3.7787187 -4.095614 12.499906 -2.2896733 5.709607 -1.3614253 -5.1842365 5.7416477 -2.7682946 5.6994905 0.9109548 3.2164288 -7.4738636 -5.37678 5.3491187 -13.125137 -10.206155 1.6086764 6.914754 7.5194006 -10.939394 -11.5142975 -5.8475776 12.988536 -9.381765 6.4149656 4.4710193 -0.7413865 9.470532 -9.661142 0.4195555 -0.6304489 8.042075 11.0122175 2.5765116 5.555795 -4.898995 -4.620512 11.400088 -15.656357 13.653608 5.047725 -6.083064 10.379248 1.1195971 2.517412 -15.585337 6.114944 14.407987 6.3118887 4.613785 3.9587665 17.581852 9.137357 -9.393183 -0.53832954 2.1000502 6.615874 4.3288274 -12.940909 -9.283051 7.4651465 -6.7096863 0.33762848 -7.547466 -1.8433615 -9.002508 4.626355 9.430272 -1.0008299 8.7174835 7.5671253 12.052931 -5.755175 -9.43355 2.9594016 -6.7144656 -5.4429555 -17.711273 -1.191136 16.358839 4.810984 -10.287378 -4.36307 2.079533 8.039499 2.2693343 2.2458305 -4.408842 -5.4246144 2.2664256 11.428393 -3.9183042 2.296982 -4.8345175 5.176408 -11.614707 0.05816883 7.728099 0.16621213 -9.196035 1.3217878 4.610728 1.9466865 12.193106 7.394288 7.5884256 -8.065994 5.6495457 1.2903769 12.041932 -1.0580348 3.9692872 4.2715225 1.4592454 3.940559 6.549097 12.835326 3.3851457 3.6102169 9.07766 0.027297903 4.166406 8.676729 0.49668986 -0.7633835 -9.054101 -10.449249 5.729996 3.0648632 -1.4111155 -5.5143337 4.7836223 4.5948772 6.341229 -3.8916383 -8.105398 2.1424859 -2.039816 -10.712749 -5.411592 5.5946717 0.7051996 10.234292 -0.80362856 1.9263443 3.4794204 -5.1664243 2.0843518 5.848292 4.843985 -0.15888429 -6.4789066 -12.740585 -5.1775546 1.873258 -7.38941 2.9819624 -8.139753 -5.03714 -1.7943181 7.636357 -5.2911696 -7.3134613 3.361455 2.0636487 -5.6588798 3.069737 1.8268797 12.379735 7.2574096 -6.4571705 3.0282307 1.3869095 -10.727787 0.66828865 -5.862057 -1.2057419 -6.326761 -6.1927094 3.350426 -1.2552323 6.987241 -6.0919237 -2.1216006 -1.0803857 -3.1827934 12.981059 9.178324 -1.2610028 -5.6516933 1.6826292 -4.4501433 -6.8899817 -14.72185 -3.9807851 0.88866985 -0.53753775 -2.2208583 -8.683516 -14.665353 -1.0213253 12.395979 5.1482916 8.383618 -5.226386 18.347986 4.3681602 -6.8033366 -17.603973 2.3385437 -4.417857 5.8937216 8.514195	Isoceanothic acid is a steroid acid isolated from the roots of Breynia fruticosa. It is a steroid acid, a dicarboxylic acid and a 3alpha-hydroxy steroid.
90476128	5.323146 8.8971195 3.8613796 -9.273157 6.4623213 -9.218695 -4.069198 8.706823 -6.291941 5.2328753 11.923098 -11.772285 2.6381884 -0.5542301 -1.8368006 -7.92325 -2.3971028 7.5797153 -17.902111 0.71323633 -8.525074 -8.008238 -0.5408854 -15.826019 -7.2927523 10.316219 -1.0883999 14.4832 -9.471218 -11.569122 0.28473637 -8.564609 -3.2968805 8.36396 11.624589 9.310902 -6.267797 23.147207 -1.8249036 9.83536 -6.152508 -10.287706 -3.3240461 -6.811492 -17.217386 0.9199182 0.35340247 3.066004 -0.58374333 6.441697 13.894164 2.803375 10.163116 5.842298 10.677895 -11.450304 2.6335409 -3.2267702 -3.1687226 -6.4842086 -1.6989456 -16.233423 4.24964 18.121662 6.8384132 2.98332 1.1063454 -3.7804904 8.5603075 -3.3204648 -1.0752497 0.4941285 -9.733374 9.7984 -2.2500148 2.2847555 -7.658005 8.861425 2.4334207 5.6257787 -9.02822 -2.8034818 -1.0414165 8.750683 2.2507746 -0.50602674 8.447224 7.458009 19.289352 -7.884647 1.0349835 8.610219 9.541568 -2.1469872 -2.4001756 0.9343529 8.243246 -1.3327379 10.314211 10.195874 9.322123 7.1698484 -5.9967284 -1.0525663 -17.061024 5.396291 3.1485353 -3.8514597 5.9854164 17.312582 -9.310237 4.6198545 -14.729987 -2.0206604 5.917071 5.6024456 -2.9913166 4.8431067 8.905131 11.360049 18.850416 3.0675492 -12.76431 -0.7496269 6.3096 -28.110899 16.20601 19.604477 3.5546374 13.372955 16.741505 -10.03896 -8.471361 8.385996 12.233072 0.09952012 7.830397 4.995867 22.41709 2.2809825 -10.094612 2.0426838 -0.98973155 6.6146016 20.042952 -22.85382 -4.134279 19.156797 -13.403933 2.7650023 7.108 1.5003431 -14.914908 2.7773101 -8.267404 7.6044087 9.169367 18.193726 24.782017 -2.672097 -15.62958 5.8627105 -11.498432 -11.904217 13.158922 -1.6462693 10.571448 15.502323 -9.62108 12.156713 11.64371 17.174965 -0.87687874 3.0430744 -3.7902644 -1.912143 25.809616 8.441839 -15.6452465 -19.374949 2.5131948 3.1747968 -8.7617 -2.3392806 10.945801 6.41202 -5.571134 3.5795925 5.999142 11.596232 7.071816 22.500605 -2.3468595 -2.0665312 -1.1661109 -0.33366895 2.3879297 10.68739 4.9063125 2.7992644 -13.1168995 -2.9986126 5.3975616 6.3905406 5.435135 -6.7698455 1.5596685 0.5515506 2.1985185 5.1110444 -7.921672 -3.010416 5.3773785 -12.050431 -2.6715844 1.5221603 -8.892742 0.34318894 17.142235 -3.698102 -5.422144 8.891077 -9.360889 6.3471603 -26.145424 -0.072805166 -8.456777 0.6563447 -7.121336 8.475274 4.360903 6.450219 -8.562007 -10.386231 4.124975 2.019181 19.292963 -0.9881932 -8.807611 0.66093326 -0.2930828 -1.7242732 6.0838866 -5.974311 6.7932887 2.93524 3.1584384 -1.9832628 -3.7139485 9.802992 6.918637 1.9258782 0.11266489 0.40532368 2.3040335 -2.5406294 8.015785 -11.592986 -8.927187 -7.176493 5.4579687 -8.848118 -0.3078447 -9.109881 13.903398 -0.65529144 0.25679493 -9.205104 11.071399 -5.7750325 -7.8869357 -3.6508749 6.9263043 3.0310338 6.1803718 17.550892 -5.5315695 -10.184275 10.098937 -5.6038103 -4.0839186 -4.046344 -7.177717 -2.3888147 13.039366 5.10968 5.560404 -4.860529 8.0055895 4.956903 15.409189 5.529867 10.75421 -3.7078505 8.983697 -12.971866 2.0989285 3.4104772 7.0761604 9.851701	1-octadecanoyl-2-hexanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and hexanoyl respectively. It derives from an octadecanoic acid and a hexanoic acid.
102256095	2.7221048 5.4991503 -0.7367971 -1.474276 -2.0332296 -7.21333 -6.452314 0.56090283 0.3204229 6.333563 1.202724 -4.885458 -1.6157036 5.3048697 -1.4043479 2.784609 4.9223385 0.35867918 -8.0634985 4.2414846 -5.379449 -4.4624166 -4.627207 -6.9162426 -6.176751 5.8866954 2.005663 10.455217 -1.0716873 -4.6515293 1.9493649 -0.6250222 -0.64316493 5.570065 7.5042048 -2.819233 -4.5081806 7.4705105 -5.5146255 0.015628675 -5.908038 -0.75709856 2.6920948 1.2504735 -3.1759038 -5.721736 1.1261503 1.0470859 -0.84752905 6.741553 4.2823267 -3.647643 6.7872415 -1.0629797 5.277449 -0.6187376 0.9107202 2.3412533 -2.0808177 -0.005738765 1.9712862 -6.1812844 -3.1003828 8.730051 -0.14977843 -3.4692776 2.1177828 2.9457917 5.296243 -4.835139 -3.8060389 4.3277216 -4.2496123 2.8400195 2.3849144 -5.898136 -7.235006 5.8392835 2.1122591 3.5357082 -2.920225 -2.878317 -2.0604634 4.562165 1.7127376 -5.938941 4.8599324 -0.080347344 9.927335 -4.2721143 3.288498 2.2719383 1.9603631 1.9844329 -3.3771632 1.8593612 1.5358498 -0.63438046 1.6386454 -1.9957519 2.6748676 -3.364052 -9.534527 0.019113004 2.4907491 3.6641343 -3.8529866 -5.249147 -3.7397397 8.233889 -4.8006363 0.27861148 1.7846589 0.27921087 4.517339 -4.270195 0.1888358 3.636921 4.4359136 3.642576 4.9733706 1.9682097 -4.5748057 -3.164949 5.4975386 -11.695696 9.916437 5.085884 -3.0387466 8.420745 6.799496 -1.8726181 -5.7310953 4.8958726 7.7513843 0.6353619 6.647741 3.5647852 7.409453 5.608219 -6.5273848 2.7967718 0.5426296 2.293631 5.244634 -5.085764 -3.0705757 7.174115 -6.6421623 3.4987068 1.7186191 -0.8115572 -5.559266 0.40329474 1.5743946 -0.09647912 8.41997 5.706644 9.461382 -2.406141 -12.201175 1.3261689 -4.981569 -4.252395 -5.5653024 -2.9291632 8.324931 5.8525968 -6.6075683 1.6423508 0.5361573 3.5774145 2.130834 3.0742848 -2.4950535 -2.27619 4.9940166 8.9626875 -3.8929617 -0.6907409 -0.5211105 6.0216613 -5.770336 -1.2733933 5.2876678 -0.39670882 1.5996838 -2.2679677 4.572824 4.760967 3.6119308 7.426578 3.438992 -1.2921368 0.24796578 1.5747988 3.5769143 3.704093 3.9241126 4.245094 0.17685273 -0.9564598 5.058116 5.7245584 5.112929 2.0364683 0.8144121 1.7332714 -0.41142482 4.2828407 0.51164365 -2.4164276 -1.4867808 -6.242383 -1.0913821 2.946893 -0.210219 -3.3634167 2.1168594 -2.6178901 1.152663 -4.5905437 -3.5735326 4.287187 -3.872445 -3.9238143 -5.4973707 0.7663334 -2.8619273 4.143085 2.2757394 -1.0194688 0.8562732 0.6010541 2.0070288 2.701883 5.3079705 2.893468 -1.6503005 -2.076773 -3.551837 -2.7032142 -1.7773867 1.3233646 -1.0003374 0.19449872 1.0754235 2.0911906 0.18732028 -2.3406913 5.402873 -0.13860123 -3.3918867 2.7228904 1.4245493 4.965072 4.0153027 -5.605151 -5.021116 2.687951 -1.4629272 -1.1572154 -1.0694551 -2.153179 -0.85338014 -1.8852247 -0.85266364 -5.2502165 4.2188053 -1.1847012 -4.286531 -3.5855248 -1.1234941 2.123606 7.203871 2.2301855 -2.890786 -5.4606915 0.37841687 -3.382357 -6.1136565 -4.0634904 -0.71397877 -0.48003647 3.1816993 -5.0036106 -4.8304577 -4.7433257 7.5653853 2.568656 2.2162926 -2.611582 11.422194 -2.8016264 0.08574003 -7.819962 3.0190043 -2.4066389 4.1360598 5.434542	Methyl 6-(pentacyclo[6.4.0.0(2,7).0(3,6).0(9,12)]dodec-4-yl)hexanoate is a fatty acid methyl ester consisting of methyl hexanoate, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl hexanoate.
86290120	-1.4269215 3.7229476 -1.3508486 -4.3893 1.4965613 -4.604039 -8.868851 4.8582754 -1.9075764 2.645955 8.582866 -8.249279 -0.08668271 6.697023 1.5505233 -2.8755622 4.3415375 2.6632564 -10.616185 2.904468 -5.3899164 -4.655127 -4.315267 -4.575651 -1.8519272 1.5868592 -2.830068 9.285124 -2.789457 -7.8759375 0.68350345 -2.3806038 2.817669 3.7904875 2.1932316 3.2062693 3.6922352 3.7478096 -0.28791282 -0.69867444 -4.2776794 0.8202276 6.8010464 -4.685342 -5.703215 -1.8084944 5.1689954 -4.227395 -1.6689377 1.3703034 6.074401 -1.0270358 6.088707 3.1676269 -0.7522085 3.9153214 -3.0116043 -2.0461311 -4.9222684 -0.1548396 2.1690953 -4.1052256 0.6029748 7.8580074 -2.7577133 -0.26712453 1.0388261 1.8089583 0.19217178 1.1362388 -2.9370863 0.58509386 -4.072504 0.5979854 -1.269037 0.55390126 -0.97143114 5.7488313 5.9258347 7.4159083 0.46494347 -1.9933627 2.1963158 3.1928964 -1.4996214 -2.5458 3.0409896 -0.06481126 8.985166 -3.569067 -0.87879395 -4.2828627 0.442385 0.22448967 -1.0281123 3.4110613 -1.7835717 2.5005207 -6.541945 -0.4958879 -0.75230503 -4.162289 -5.093119 -2.1457078 2.4174614 3.0351274 1.0680695 -5.7779584 -0.8212942 8.012847 -3.4713886 -2.8686252 -4.4442067 -4.7645245 7.230107 -3.7468011 4.0841713 1.1136003 3.1349812 7.8567915 3.0719652 -1.961801 -5.693051 -0.1191096 6.9482884 -8.067844 8.362028 5.4905353 2.6057463 4.5868793 3.1584167 -0.050321937 -8.157391 4.11577 9.290836 4.332901 0.41886535 -0.76646775 7.954313 5.651619 0.056195028 1.2237358 2.5343013 1.748209 7.1038384 -10.732511 -5.373632 6.420847 -7.4517474 0.029349096 5.5440984 -3.7938716 -8.728126 0.070889026 0.3223334 0.1032643 4.7919464 2.4664316 5.084033 -6.1525645 -1.9293922 -0.5773726 -6.9431124 -4.933411 -0.104244836 -3.826538 15.374673 5.441163 -5.454374 -1.6618806 1.167199 0.18213388 5.410937 -1.380947 2.1112432 -6.0382767 2.8425927 -1.3283757 -5.967432 -1.3654985 4.4147377 0.11406119 -6.3764243 -2.1712766 7.859831 1.7354734 -9.153371 4.205192 -1.7343519 -0.46013847 13.224242 0.016045064 -1.6050394 -4.100675 0.029372483 -2.4802372 2.3359888 -1.9684463 1.0257198 -1.4303548 1.3623943 -5.611474 1.9984128 4.507657 -0.30911922 2.551165 4.1203885 -1.4714247 7.1210613 3.2548678 -0.9244268 4.9766326 3.0682187 -0.5058722 4.5102425 1.0171931 -2.6147811 1.1498725 -1.222956 0.15451312 5.4405804 -11.41094 -9.082336 -3.0353782 -6.1215005 0.563875 2.8519797 -3.996566 1.9568789 -0.86626744 0.1867234 7.2418346 0.92519915 -2.5579717 -1.0440608 1.4948627 2.0453978 1.6886845 -1.9491394 -1.7122395 0.9012247 -3.8888693 -6.3900847 1.8659935 -2.188383 -3.4403381 4.672586 2.2429225 -8.258539 -1.5716466 4.685449 5.0760865 4.2351403 -1.4621757 -4.657243 1.8213233 4.044018 -3.8790364 -1.173133 -6.301244 -2.4661036 -0.5345344 -4.6298614 3.9713187 -4.1961017 -3.311001 -1.5312349 0.07506476 2.9122176 1.7847768 1.7952332 -2.4290557 1.8763108 8.3603325 12.054739 -4.0899343 1.5579638 5.6507783 -4.554031 0.16467616 -7.394049 -7.2022815 -3.4749026 5.6597686 2.5631065 -0.89025575 -0.48335052 -2.371708 4.7165766 0.71191794 6.833134 2.1046028 8.145812 -3.1895332 0.9299765 -5.7282 1.3896366 0.8660831 2.5334423 3.617049	(S)-oxpoconazole(1+) is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+).
123132014	2.0062933 5.955955 1.9398825 -3.0657299 -5.744198 -11.519844 -4.808986 -7.3892293 9.274051 5.811587 6.9701223 -5.0032887 -3.9726 15.3495245 4.162126 2.8078592 14.691769 -4.7874107 -16.581848 11.84384 -2.4411895 -10.929919 -9.984546 1.2517192 -12.333212 -0.021332696 -0.246286 14.765854 0.74964154 -5.703067 4.9014454 -1.4368244 -1.6838356 10.136377 14.280683 -4.0285387 -3.604515 11.062829 -5.146086 -3.4990134 -8.305222 9.617923 7.1119037 -5.7205443 1.4287834 -8.090984 0.029356722 -2.2210367 -0.8382573 8.206078 7.973099 -10.791405 5.1692376 -2.6130443 6.4936705 8.722654 -6.4130025 9.721687 -7.934122 -3.2355738 7.9980373 -7.99124 -4.8634896 20.480757 -2.8483014 -6.9613338 2.4291482 4.5021 3.7875693 -4.1977086 -10.056711 2.471076 -8.9669485 3.5038064 5.994571 -2.9871793 -9.12588 14.015628 2.3570297 10.553326 -5.40406 -2.1914184 -3.3803935 7.9008617 0.16969918 -8.585384 5.834152 -3.3438792 16.20676 -4.410435 1.5429335 2.2597642 -1.3777907 2.0372803 -4.2417383 6.267196 2.5554647 4.3913536 -0.51614875 -4.451831 5.9952974 -8.11004 -11.654604 1.8030006 9.518193 7.41674 0.7454848 -15.056057 -7.693223 12.44817 -5.7268143 4.108527 3.9878078 -2.0287945 17.912924 -7.6121187 0.38479865 2.5276906 7.6898317 3.6827934 2.4873815 4.2452283 -7.361935 0.3029054 10.341967 -19.836573 13.08848 4.0535784 -6.8156395 12.229134 1.2216526 3.1427732 -14.139377 12.213036 17.247013 6.1129174 6.9158163 2.9853992 13.248494 11.646769 -7.2463083 1.4419515 -2.300593 -3.6302655 7.011641 -8.739982 -8.8739605 9.526114 -6.604466 1.1980072 -0.112045944 4.7408986 -9.734779 3.8837562 1.8719821 5.5921288 10.022016 7.2758646 13.344506 -5.7582207 -13.95515 -0.3122795 -7.8135104 -1.7233133 -5.8562293 -4.0011926 22.905285 7.679441 -16.560198 -1.553497 7.8587117 10.770866 5.669023 2.4570308 -4.5990314 -2.9602506 4.7740574 12.065677 -4.84437 1.2459221 -7.526554 4.2537675 -10.134652 -1.365651 5.0031123 -5.0408945 -3.345484 2.6425867 2.2072418 1.7390671 6.711926 3.2139864 3.7435172 -2.2315679 8.448792 2.2814353 8.782424 -3.3811007 4.0656395 6.5581026 5.5698023 3.0564263 4.481593 10.429088 9.621239 3.7131758 6.0481586 3.7586563 4.053041 10.863531 -0.9359662 -5.5763116 -7.7412686 -9.551016 -2.5757136 4.6232157 -0.10080566 2.2834704 2.8235679 1.8569727 4.188898 -9.687474 -0.4259895 4.7863336 -2.5409522 -10.68208 -5.0299864 2.2823558 4.5936546 4.741181 5.1555037 2.4122083 1.4957736 -0.27671838 -1.0196197 4.686665 2.66248 0.5767878 -10.037146 -6.0752106 -4.7259293 0.99158025 -4.8096704 2.434993 -1.3535554 -3.6343577 -2.5036478 1.9175435 -1.8373258 -7.7158275 0.10430885 -0.47039378 -3.1561105 2.7165554 2.59152 8.66883 -1.8446643 -7.569184 1.5214621 7.128179 -9.858337 0.3918149 -3.1488388 -1.085568 -0.6602728 -5.989968 -0.9179623 0.35692307 3.4300692 -3.1837232 2.4388134 -5.8951154 -3.5380554 6.3806863 12.085048 0.9963529 -1.481811 -1.850557 -1.3720477 -1.5125898 -8.862144 -5.543844 -8.131347 4.818922 1.9389088 -8.164737 -6.1216936 -2.1027706 6.8463736 1.8323199 2.3738325 -6.372558 21.607544 -0.5433935 -2.1210742 -15.330595 -1.7285135 -3.554599 5.911667 9.855139	Hypaconine is a diterpene alkaloid with formula C24H39NO8, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite, a human urinary metabolite and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.
118987332	3.7750309 15.383688 -4.127438 3.351413 -3.0059524 -15.304041 -0.081998765 7.0729604 12.693302 5.3283114 5.7682056 -9.752735 -3.6141744 14.960495 -0.13132511 -0.91566294 10.882495 1.9770448 -25.039742 12.135379 -6.497214 -15.485032 -13.355899 -1.6015388 -12.722303 -0.22972493 -1.4692242 10.646955 -3.2866836 -10.233674 -1.5025599 -0.99281883 5.003435 12.189337 15.889219 2.7845817 -0.7821525 7.1255016 -7.0379915 -3.5718057 -8.017281 8.971427 3.6330194 -5.746227 -10.899204 0.3449897 3.342657 3.7296152 -1.2195944 3.2662432 12.470683 -7.3812237 7.300851 6.5526705 6.8380337 -2.2450933 -4.204063 -1.0125213 -8.084835 -5.1902504 7.1377215 -4.7711034 1.4444534 16.149378 -6.687838 -2.8454096 4.057333 9.793135 3.017417 -3.892413 -3.307806 6.162227 -12.244266 3.3162277 5.134524 -5.2953124 -12.129697 13.720937 5.6551733 9.601289 -1.5936332 -9.510576 0.9578312 8.168333 -3.225842 -3.755662 13.350486 1.2188921 13.122877 -9.82891 -2.9029508 0.9543429 2.5685492 0.97060674 -8.472149 6.4777546 11.506523 -0.4735106 0.31757137 -5.428605 3.7481067 -1.8032475 -15.464392 -1.4979467 10.225525 0.8383676 3.505809 -7.5578623 -1.8220189 14.441447 -8.129624 -2.1758223 0.7634145 -3.1753325 16.368359 -5.3700395 -1.9152952 -3.929717 11.5463915 7.0743027 8.610851 -0.570058 -23.635664 -2.5583515 11.962057 -18.229996 19.902102 8.385667 -2.0320206 14.370138 5.7975097 2.2454422 -16.118166 13.100467 26.544498 2.263897 14.944866 2.8724701 12.797812 18.114872 -0.6111256 -1.2349758 -0.9415275 5.627202 20.751417 -4.6334834 -11.161657 21.594795 -10.565836 1.7647781 10.847706 3.766716 -23.847164 -1.8008944 -1.2110195 3.3674493 19.759706 13.081979 13.810593 -8.651687 -12.553808 -0.12986982 -21.956865 0.39717308 -1.8103738 -8.585291 29.391842 7.644044 -17.026772 -8.458323 6.1830873 8.691979 12.335546 -4.923204 -3.1953297 -4.112596 14.687405 12.356933 4.477296 10.014882 -6.5150237 0.74123436 -9.747605 -2.7772179 7.372639 -5.2772255 1.1415303 -1.2348795 3.3921638 -3.5498636 10.982288 9.000758 4.2458696 -3.9642072 -0.23568548 10.55677 7.7004967 -2.706193 -4.819764 3.826364 -3.9432144 -6.5836535 8.125317 13.176308 9.040405 6.150852 4.6946044 -8.307513 5.7013206 9.905868 8.711207 1.9320022 -4.910815 -0.7746402 0.5251638 4.9474072 0.5754559 3.4093595 3.628227 -3.4194212 -1.874709 -14.125214 -3.0902402 3.5281243 -10.328483 -14.149529 -7.019724 -2.6320379 1.349693 -3.4099684 4.325821 6.9863663 3.0173006 2.7685716 -5.1444674 -0.5346278 12.189208 -1.65199 -4.598751 -9.830396 -2.5007603 -6.8348746 -7.459892 2.3943932 5.8735704 -4.9908338 1.2252259 -0.6849096 -1.1138016 -4.7139125 10.715051 5.5752926 -5.054116 -0.63976943 0.43800554 10.670917 1.2942003 -15.664405 -5.084557 -0.10144873 -5.647734 -5.3655033 -6.822274 1.7939091 -1.6663811 -7.5921 5.832677 -0.58528924 5.0436525 -1.7868482 5.0247297 1.9894452 2.9798148 -1.7447581 15.249096 9.438345 2.644623 -9.232245 -1.5826368 -2.2049322 -1.2896303 -9.708714 -6.6831694 2.7483404 6.9126606 -13.8803625 -7.505515 -1.2279598 10.557001 0.6946542 2.1003764 -9.612655 21.202 -2.0852911 2.222515 -13.708325 -0.82069373 -0.41697964 5.1479597 10.432291	Thymidine 5'-monophosphate dimer is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
51351672	-0.29046518 10.094352 0.88533473 -3.7258744 -5.247204 -13.209961 -3.8992522 1.5311742 4.9627333 4.0161767 1.6103653 -3.5125153 -4.9222198 4.8198943 1.8100877 1.1002336 5.599911 -2.4629745 -17.351866 10.05249 -6.1900764 -13.957942 -8.688732 -5.4517365 -5.77821 3.0119567 3.2974863 7.38041 -1.0292549 -6.3030157 3.4213436 -5.7381787 0.009237621 7.704904 10.942898 3.880269 -1.8799478 8.384188 -2.6554704 1.6379468 -8.72195 5.3816867 4.022482 -2.2174408 -2.196972 -2.077019 -0.2584666 3.6330905 -4.7281313 12.050009 7.6195574 -2.4534702 5.5720673 1.2035856 5.823778 3.7904468 -1.1992007 8.1120825 -1.3648659 -2.0960543 4.594834 -8.071304 1.1285362 11.657055 -5.122795 -1.8658656 6.899246 4.241665 0.4814123 -2.3608477 0.4844406 4.3180714 -6.9203916 0.60566026 0.10796264 -3.0115979 -7.2454743 9.729606 2.8624597 6.8745737 -6.8547993 -5.1094484 0.919241 4.278086 5.821197 -6.9488206 4.9252763 2.116132 11.502591 -2.8152864 1.1248357 -2.1438775 -1.6517364 2.2388787 -1.3214467 3.4666064 3.2078009 0.07711568 -4.382571 -2.2563064 6.5233483 -3.9762642 -9.722938 -3.4155612 6.6435328 1.6057076 -4.140794 1.7415054 -2.0780818 3.4337227 -4.2646313 0.3016857 1.3687667 -1.6702656 12.023101 -5.927006 -4.586141 3.6585543 7.5593033 5.6675367 3.978443 3.004072 -10.50911 -3.2702332 5.6950116 -11.058842 9.915192 9.715114 -8.265457 5.6097374 2.6717622 5.6391234 -12.359867 8.498496 17.106127 1.7384307 2.1679904 0.009212241 15.247864 8.535061 -4.2970195 -1.169382 0.41979423 4.8778205 13.24747 -12.021795 -5.710904 9.890506 -6.3529325 1.3391327 3.0991225 2.2170343 -9.889723 2.969955 2.1346931 3.6556115 15.012577 8.375624 9.857091 -4.5211864 -11.574501 -1.7437582 -4.940726 -2.3036764 1.8787858 -2.556296 18.694778 3.141541 -8.963031 -0.39481577 3.7336109 5.9567823 6.797115 -3.3474498 -3.432784 1.7088842 12.696143 12.025027 -3.573555 -1.0163581 -4.019408 -2.2016943 -11.214003 2.9093533 3.5849087 -0.21718393 -0.1244968 -1.1763892 4.8963003 2.0303874 6.4809713 6.110027 2.4047737 1.7694939 0.76131296 4.561083 6.8171935 1.8056786 3.0123386 1.229818 -0.94903994 0.6989149 4.1198926 10.411895 3.5969603 -0.7694196 2.4284842 -3.3546247 2.5847082 6.114483 4.8276787 -0.6373096 -4.488606 -3.8968887 0.6748482 4.1371546 -3.1735814 -1.5723617 5.704977 -3.3707786 -0.19061685 -0.96514106 -3.7097588 8.767539 -8.861149 -6.1591506 -5.8649044 6.512485 -0.70732826 4.1732683 2.6494348 3.9647028 1.8004922 -1.3434263 2.0420647 -2.0494041 6.06474 2.2640061 -9.202215 -8.312406 -2.2761276 -2.6569836 -3.7848644 0.39342135 7.4784455 -3.2079113 -1.8511274 -1.5343858 -3.9219322 -2.7604342 7.319942 3.5284536 -3.154352 5.299617 3.4126158 2.3920279 4.848867 -9.655803 -1.4920356 2.8056822 -5.4089837 -4.5575104 0.6196446 -0.58097386 -0.969581 -3.978949 5.9315963 -0.7221716 5.900544 -3.6969852 1.8575164 2.0402107 -3.6129508 2.8844488 11.159936 9.431454 -0.6871064 -3.136558 1.6515932 2.4753146 -3.558644 -0.22764727 2.5779836 3.1193352 8.284352 -7.6032495 -8.010389 0.1649202 8.688834 2.799659 4.889134 -8.6277685 16.814255 -3.9117332 -1.427864 -14.809227 0.34619045 -5.8699594 7.050723 7.465667	5-deoxy-4-epi-2,3-dehydro-Kdo-(4->8)-alpha-Kdo is a carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
85837000	0.8235424 2.7326217 1.2375546 -5.745175 0.41949767 -4.2820244 -0.7197926 5.3211718 -3.4691188 3.082103 2.7808893 -6.8700705 0.083114296 -3.121744 -1.7366645 -4.426828 0.07826545 3.3707132 -6.580014 0.4767844 -4.285694 -4.3570786 -1.3492786 -10.5611725 -1.42307 6.382144 1.6295555 6.5095267 -4.7981 -5.187414 -0.60681164 -4.470961 0.7703148 5.479891 4.1687717 4.7041087 -3.6220515 11.455698 -1.5407809 7.1713376 -2.8738923 -5.55625 0.52943003 -1.4263378 -9.0353565 0.7421912 -1.9375046 3.1275172 -1.4491585 5.6712766 4.4991846 2.5493002 4.4596677 5.1474676 3.3731441 -4.4259033 1.045846 -1.1953657 1.1537409 -2.2475224 -1.3128743 -7.9959884 1.5588218 8.555703 2.575087 -0.24627694 0.12830421 -0.27944356 3.0483408 -1.4949487 0.8654512 0.7744935 -3.516426 4.2690682 -1.9951463 -1.565325 -1.6168057 4.0660067 1.065355 1.2084887 -4.98123 -3.7664695 -0.3129502 4.4351215 2.228822 -0.4446143 1.5937271 3.601983 8.353128 -4.161626 0.994892 5.6992903 4.4384317 0.6496729 0.3701816 -1.1750792 1.4535282 -0.7546434 2.2162297 4.644045 3.4732533 2.880657 -4.9794517 -2.0086608 -6.6870127 3.7579272 0.43126833 0.8346837 3.3696253 6.491314 -3.6344109 4.2174187 -6.6205745 -1.3098179 0.6897874 -1.2649698 0.055845022 3.202163 2.8057947 8.224768 7.9665933 3.1118383 -6.219778 -0.98706675 2.1059754 -9.748496 5.847672 7.573174 0.08331915 4.2807145 8.4595785 -5.0789237 -3.6795504 3.049721 5.860061 -1.4304476 3.2382593 2.0226457 12.861847 0.5079883 -5.5275044 1.6778476 0.6645669 5.415062 8.724958 -12.387737 -5.0352197 8.42256 -6.4983754 2.4192126 3.315773 -0.39811924 -6.1816425 1.8445662 -3.90239 3.4317794 6.456842 8.276086 12.401727 -1.0570669 -10.067865 1.6870604 -4.378347 -5.8380914 5.323722 -0.49193087 5.982796 7.1072235 -4.4148192 5.757313 3.2467988 5.6393867 0.35428938 0.78341854 -2.1140451 -0.8685283 11.366513 4.9675465 -9.484882 -9.833249 2.051166 -0.5868737 -5.3074327 1.870743 6.3058248 3.9411674 -2.540891 1.0258852 2.926506 6.9019623 4.0682373 9.798564 -1.6498625 -0.33997723 -1.9561598 1.6800256 1.9551644 5.898012 3.8765628 0.369646 -7.035756 -1.0530779 3.724076 4.7134776 0.92452115 -6.506593 0.78053397 1.0979016 0.73836756 1.5860503 -2.1910768 0.3901671 3.584685 -7.7881875 1.9958252 -2.112962 -7.158177 -2.2542992 7.578963 -2.8186452 -2.4603148 5.984385 -5.321088 5.1197186 -13.761881 1.8125985 -3.2167127 2.7876718 -5.3172817 4.9375 0.18769279 1.0525478 -5.621761 -3.9193933 0.1333434 0.9817114 8.861787 0.6059815 -3.6431124 0.7978294 -0.42421827 -2.386989 1.0220287 -1.5183295 2.831807 0.7267242 1.944253 -1.5947151 -3.5350661 5.0062013 6.433705 -0.62075037 -2.0240717 1.5039707 0.7354103 -2.4151957 6.1065207 -5.955354 -5.4583583 -4.32744 1.0011358 -6.8416667 -0.08032957 -2.4050252 3.6936128 0.1782482 1.7548605 -5.3588185 5.597709 -3.9231386 -4.9303336 -1.3215649 3.579262 3.2231078 1.5868411 8.950373 -3.6658568 -3.8233783 2.9404979 -3.2918406 -5.292343 0.34468827 -0.7294575 -3.4915433 6.4945135 1.3282539 0.89059436 -0.48835924 6.3101206 3.8909683 7.354187 1.1202693 4.6833754 0.03350915 2.3613715 -6.4915442 5.038432 -0.45259616 5.3096538 5.172074	16-hydroxy-10-oxohexadecanoic acid is an omega-hydroxy-long-chain fatty acid that is hexadecanoic acid substituted by an oxo group at position 10 and by a hydroxy group at position 16. It has a role as a plant metabolite. It is an oxo fatty acid and an omega-hydroxy-long-chain fatty acid.
71464636	-1.7004492 5.715638 -0.9293498 -8.925614 -0.75364065 -11.134492 -2.487971 3.972447 -5.9603457 0.99304265 4.506642 -8.906673 0.2870176 0.0023541749 -0.7885423 -4.4180326 -0.80559075 -1.6386068 -9.976926 5.4637313 -9.049421 -5.350791 -2.2791367 -7.879349 -2.7449725 0.14020187 3.5010376 5.4929504 -4.294254 -8.073388 -0.30171418 -4.643718 0.28949106 5.531643 2.29351 5.958914 0.49189845 4.2310166 -0.32933274 8.935757 -3.817884 1.1477499 -0.5932138 -2.0878546 -11.195095 -2.002217 2.7291474 1.4662884 -2.80243 6.892301 7.805944 3.4785748 0.65731674 5.02715 2.9121106 -0.9959549 3.3515155 -0.36183834 -2.5193238 -2.845802 -0.83183944 -4.8902464 7.1931176 6.0691166 -6.5235457 5.901262 4.7381334 3.0783095 -0.39879113 1.7152493 0.3969967 7.608645 -8.134933 0.39553475 -4.4080324 -0.93075687 -4.8998837 1.2100973 2.0973196 8.876294 -6.4838123 -4.0799313 -1.8877759 5.5606747 4.044025 -5.1884027 0.6355538 2.9731457 7.3303723 0.010203838 -1.7079201 -2.3852804 -1.6867199 4.480981 -0.72896296 2.8823657 -0.13942645 -0.24413656 -7.969619 1.703758 1.5504915 0.82620555 -4.8286204 -5.6551704 1.058512 -3.0741963 -3.1676164 -0.65309733 -1.0507361 4.508977 -5.3879747 -7.257605 -8.089268 0.34483364 1.7827128 -2.9950151 4.645812 6.2696333 1.9550691 6.6799707 1.694714 -0.3270877 -6.2885976 -0.5866641 5.9596224 -8.16795 9.5629 11.856243 -0.49182686 0.19176398 12.303193 1.1019107 -8.42274 6.582071 6.7457957 -1.3597841 -4.4677777 -3.0557039 11.371594 0.06797111 -2.4329512 -2.273259 0.55526805 6.8331985 12.459461 -12.556893 -2.0789628 4.170499 -7.2545037 0.75540674 5.66265 -4.695626 -9.751463 4.236068 -1.1269746 -0.12460984 6.5162067 3.718457 6.3872685 -5.794095 -8.513539 0.3330116 -3.88611 -7.515254 2.8486187 -7.221212 14.739709 4.019454 -4.2751427 -1.4478524 -3.0817795 4.988936 4.963306 1.6042073 0.080508456 -4.948918 13.42069 8.166254 -12.895437 -12.953971 9.303722 -2.577218 -7.0963883 3.2111506 7.5096927 4.4707704 -6.2875547 2.8032875 3.0696712 6.183324 10.033147 5.735786 2.7568429 -6.8896837 -3.7201188 0.028850451 4.625595 3.7419877 1.7617397 -2.3443332 -5.071699 -6.6871614 1.5402924 5.657963 -0.78487617 -1.8088261 6.239806 1.4447489 7.617076 5.056357 2.191018 2.5953858 0.82001054 -0.37511963 4.0650816 3.003789 -8.437058 0.4130182 4.085901 -0.8526846 0.03453259 0.23485813 -6.4447546 2.597019 -11.956859 1.7774091 -0.42498845 2.9304106 -6.8617544 4.2543583 1.6777228 6.5993476 -6.0331445 -3.7305667 2.4307277 1.7644 2.814353 -0.37652427 -1.6226275 -0.098000936 2.037812 0.5099656 -0.88251793 -0.9779147 2.6597304 -5.2104173 -0.6950369 -1.4578876 -7.1073236 2.1969948 7.3728633 6.224524 -0.70954156 2.8676279 -5.304095 0.011444062 8.857596 -3.7455258 2.3896968 -1.7119831 1.1475804 -6.4320393 -3.5407355 0.93654406 -0.7470901 0.9743444 3.092206 3.2647007 5.6302767 -1.6045263 -0.9799688 -1.2690089 2.8345187 7.5886736 10.471947 -3.6366348 0.18226552 3.404154 -3.4639456 -2.3025775 -8.903756 -1.8524678 -1.9058881 6.246507 8.156646 -0.95854676 2.9933953 1.4040029 5.1776137 -2.0526695 11.164647 -0.94622856 6.9337144 -6.212044 -2.2698245 -7.8058295 0.9208216 0.44949144 4.218037 4.5330186	Leu-Phe-Asp is a tripeptide composed of L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-aspartic acid.
439917	-3.1035073 3.717394 -0.9846054 -2.5287633 0.34732452 -6.7763367 -2.4283888 1.903053 -2.5139365 0.74604166 3.0259848 -3.3871498 1.5232303 2.9250214 2.576227 -1.7674873 1.689379 0.7169478 -6.8687005 4.3644643 -4.112994 -3.2201614 -1.1378578 -4.61951 -0.7383645 -1.0519933 1.1649789 4.2931743 -2.3006728 -4.135162 -1.747195 -2.2938323 2.6494498 1.958738 0.8801277 3.8940325 1.4405326 2.973641 0.24759455 3.6013486 -0.9122149 1.6856569 0.5891964 -2.094826 -3.7170827 -1.5482893 3.4743428 0.8415305 -1.2390405 4.195253 4.447363 1.1061645 2.1472657 3.2746644 1.510854 -2.2079308 -0.65946305 -1.954635 -2.8207965 -0.9557147 -1.3960359 -0.117035285 2.101368 1.5379267 -4.2685 4.0902634 -0.120984085 0.5064273 0.13189565 1.1467936 0.25499153 4.094462 -3.5765483 -0.3788252 -2.14723 -0.30536947 -4.4948244 1.7213672 2.5508657 6.1181617 -1.4053597 -1.9974468 -0.18817134 2.5001543 -0.14855057 -1.7385976 2.084555 -0.26104936 3.815112 0.14756526 -0.7813512 -1.4283677 -0.87695897 2.8147569 -0.16595206 0.92668885 0.023894757 -0.22646812 -6.530498 -0.99139667 -0.9106597 -0.8632184 -5.003071 -3.9273033 2.5629737 -1.5616473 0.15720923 -3.149178 0.24750602 2.7403965 -1.3925267 -5.190867 -4.374442 -0.36119735 3.8475335 -4.1963243 4.371484 3.2236495 1.744851 5.841505 1.1100142 -0.3862759 -4.0592365 -0.34113467 5.920473 -5.248472 5.51088 6.174383 0.31787974 2.6840105 7.011106 1.0895505 -7.549786 4.3120656 6.303167 1.310529 -2.6019797 -5.060127 5.9862065 4.926203 -2.619156 -0.8462696 0.61393553 5.470334 9.124348 -7.169749 -0.69283533 1.589647 -5.9191937 1.9754882 4.617226 -1.741613 -9.782265 1.8200796 -0.34082207 -0.8161055 5.379156 0.39333993 3.9099307 -5.470796 -4.2094765 1.0917175 -2.733254 -5.2647333 2.9726176 -4.9963183 7.537179 3.2307193 -3.2418718 -1.1972696 -1.9286299 1.5947132 4.2647443 -0.4327137 1.7029886 -3.4290504 6.3066177 4.106412 -5.3874183 -5.2185717 7.427112 -1.9109242 -3.8573704 1.1334225 4.898598 0.421209 -5.7055364 2.767428 -0.009373248 1.0322762 7.8682585 1.3537284 1.0825824 -3.119932 -3.7383208 0.4758882 3.5090759 0.49565834 -0.5836021 -1.9836361 -1.0348971 -7.2396026 2.1015973 2.0981247 -0.9818857 0.3621298 3.010153 0.1575473 5.0738006 3.6704435 -0.45320618 4.9113564 0.86471665 -0.57917213 5.0703473 1.7841336 -4.779295 1.2182946 0.728713 -1.7013159 0.7307023 -1.6199836 -4.7067595 -0.40378666 -7.0596924 0.95708144 1.5267628 -0.093723655 -0.3625512 0.18855953 0.2347541 4.2654095 -1.1051741 -1.7564409 -0.4857494 0.48621207 0.1692139 0.01525588 -0.65640247 0.27079177 2.5656621 -2.2465205 -2.328452 -1.3104177 0.56796944 -3.6252112 1.1308953 0.12905335 -3.4958014 3.079471 3.322668 4.4973826 0.8626079 1.0087986 -4.8361154 -0.07945469 4.629189 -4.89542 1.8252038 -3.1036797 -0.24623322 -3.6061985 -4.009582 1.225943 -4.1860127 -0.21562226 0.9710238 1.9080967 2.4272816 -0.4256806 0.70413786 -0.50193775 1.6756772 7.93173 7.755272 -2.6909053 2.0755222 2.7194772 -1.3166865 -1.4931276 -5.082233 -3.5387125 -2.8337286 4.6424966 3.9959288 -3.679934 2.9065366 0.42067862 4.5024233 -1.3477459 5.618772 -0.04950394 5.5546365 -3.4866436 0.091597036 -2.9826176 0.31249815 0.057753406 3.1729321 2.664142	N-acetyl-D-tryptophan is the N-acetyl derivative of D-tryptophan. It is a D-tryptophan derivative and a N-acetyl-D-amino acid. It is a conjugate acid of a N-acetyl-D-tryptophanate. It is an enantiomer of a N-acetyl-L-tryptophan.
25200826	2.4267218 2.9027247 1.363225 -3.1265647 -3.839735 -4.846082 -2.2415733 0.46863067 -2.618095 2.0084326 6.057823 -1.1385164 2.5629098 -2.917664 -0.35991484 -2.2494798 1.5596915 -0.49465162 -4.182839 2.700254 -2.810268 -4.054819 -1.3133277 -4.929371 -3.6925528 0.99659544 2.7706976 5.9517636 -0.94509006 -3.760661 -4.124249 -3.3661597 1.8861734 3.445324 3.6184683 2.565402 1.7161083 2.0225375 2.507053 4.639624 -2.340853 -1.2596924 1.2667543 -2.067873 -1.3535569 1.3123295 0.26812792 -2.950935 -3.4412172 -1.5397885 5.6948233 0.49102095 1.9080714 3.0669012 2.7926526 2.874861 -1.2539661 -0.7055516 -1.3102276 -0.560449 1.7170984 -0.23473768 -0.47860774 2.4143982 -1.9001478 2.821793 2.613134 1.1255682 2.879442 -1.5186952 3.6089904 5.09119 -4.5799985 -2.4785068 -4.2136116 -1.6739857 -3.7162158 0.47702456 1.7262708 2.6412988 -2.0115712 -3.8076103 -1.2052006 1.2631143 2.0464778 -2.7697341 -3.6938746 1.9259982 1.3049073 1.3457623 -0.044938266 0.04259911 0.51478297 3.0505311 -2.7995367 0.9008889 0.86372375 -2.1396003 -3.6772418 -0.12090251 5.049483 -2.0160408 -2.70359 -3.2824454 -1.8232638 0.39831775 -0.80591726 -1.4342368 0.2762522 3.0549803 0.14759132 -1.4882433 -3.4882383 -1.8000824 1.5425398 0.17350942 -0.15255173 1.9315249 0.99416196 1.6766922 3.2657406 -4.8039975 0.51002467 -2.0968328 0.423094 -3.1364527 3.780272 3.2786517 -0.5668032 0.5818762 1.5139501 -2.8292873 -5.7414775 4.201282 2.4976392 2.1536233 1.0072392 -1.6757683 5.9180813 0.37723458 2.3810668 0.55818504 -0.15741505 2.7917235 3.3844256 -7.5294333 -1.7894375 3.2256517 1.4326804 -0.54167676 -1.7914333 0.11972502 -1.4407923 -1.2044072 2.4473195 0.3131625 2.740945 1.0276352 0.5542732 -1.1278133 -4.43518 1.8847035 1.1301745 -1.995478 0.18148051 -4.6822677 5.1295485 3.881476 -3.9795518 0.69760764 -2.1715782 2.9722571 1.2572362 0.7707974 1.1224889 -2.0307462 2.8665786 0.73045814 0.89858806 -2.2509952 3.8372293 -1.3870265 -4.1183896 -0.4487159 0.29165882 -0.5663769 -6.169047 1.9657108 -0.011407882 1.1472462 4.739921 4.1091614 1.8551751 -0.44174853 -2.2862735 1.4757668 5.8865 -1.8441058 0.52843726 -0.17739578 -2.8055866 -0.36511764 1.5955298 2.9105306 -0.9428777 -2.2873814 2.2217789 -0.6492502 2.824659 0.3879461 -2.6057913 1.691464 2.5394595 -1.4939396 5.2903404 -1.8124725 -3.2839644 -2.819625 1.577051 2.9824536 2.9649117 2.062477 -4.380357 1.9087299 -3.3315024 2.0794194 0.6263011 -0.77691066 -0.30960834 0.74601716 1.6645848 3.2698746 -1.041302 -0.9565882 0.5912781 -0.9632844 1.4883235 -2.6851766 -3.1981437 0.3364861 1.6107106 -0.62611055 -1.8333099 0.3079258 -0.27300566 -1.7580982 0.40122485 2.3150246 -3.2358642 -0.4330665 2.4037874 2.0419433 -0.2872586 0.4384673 -1.2334206 -0.52103436 3.1188478 -0.81828535 1.6869328 -3.0714731 0.7030295 -2.286005 0.3413455 -1.675267 -2.2411563 0.7793746 1.9040496 1.207627 1.6474928 -2.459363 -1.247034 0.08120314 4.4108734 5.256658 0.6673472 -0.6541703 1.2049309 1.1350886 -2.9571886 -0.26647648 -4.508232 2.2033699 -2.0189023 -1.1403917 -0.6718474 1.2355617 0.5808647 -1.3115422 -0.5998817 0.44490388 4.8413076 1.9353415 -0.7673944 -2.0238605 1.0614386 -1.0291837 0.67839867 2.1661808 3.5248518 1.5052904	2,3-dichloromuconate(2-) is a dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is a conjugate base of a 2,3-dichloromuconic acid.
6087	-3.9564068 1.923748 -3.93928 -1.900205 -2.0987911 -9.242645 -3.176071 -1.1682689 -0.94323814 2.9763424 5.602398 -7.2980256 -0.33405 5.972358 2.3082876 -2.13072 5.320933 -0.10517524 -9.425177 6.967764 -1.4049256 -6.692883 -0.95779896 -4.3713403 -1.4305145 -0.66850245 0.20205164 6.426812 -1.9230474 -6.0817833 2.004806 -1.7235643 2.8825693 7.9012566 3.6573265 5.624022 -1.3069203 0.81555206 -1.4798614 1.836965 -3.3232412 5.7207456 2.7939968 -3.0326962 -2.3763285 -3.9753904 5.3416986 -3.1519334 -0.29404724 2.48636 6.9109926 -1.2921255 4.8492975 3.8167896 0.5435983 2.914802 -1.8073198 -0.94007516 -3.4065943 -2.6878045 2.022714 -3.5131547 -0.9916363 6.8734155 -5.239772 -0.16390064 3.5688047 3.047182 -1.5982144 2.3719664 -0.78985167 2.6262348 -7.615715 -1.4627783 -2.3026032 -5.1326275 -8.506725 6.029546 6.023439 8.95039 -2.1588097 -6.2279735 -1.7732663 4.970291 2.2496703 -1.8956878 -0.17252964 -0.80844724 9.81833 -2.4258676 -4.736012 -2.9120872 -0.20434426 5.5824594 -1.0513253 4.9716845 3.292795 1.1114857 -3.5109339 -1.8528306 2.4216042 -8.712383 -6.9125524 -2.6519475 4.3576465 0.97642696 -2.5666587 -7.5807924 -1.6596283 5.989799 -3.3712142 -1.9636412 -6.846041 -3.1552145 5.7378592 -3.8181229 5.2829957 3.06368 0.64655507 5.1450324 2.5410218 -2.0966282 -2.711284 -0.031768233 8.480353 -9.301067 10.955273 4.0868125 -2.5747786 4.757784 4.5125217 2.2973745 -10.4282 7.38268 10.229076 1.6790537 0.39132774 -0.5533454 7.0543747 6.5491533 -3.4436634 -1.5840616 -2.6743689 2.0547047 11.469608 -7.8249803 -4.8338256 6.801052 -4.8660126 0.4632628 5.742722 -3.443445 -9.701822 2.9970553 0.014859416 -0.44160903 7.841218 1.2305903 5.6293626 -8.650519 -8.437971 -1.1370294 -8.369546 -0.33734694 2.6653574 -4.6504083 16.34124 8.550706 -7.0386667 -5.384383 1.8854043 2.9154878 8.432238 1.3021921 0.7024706 -4.6457243 6.75343 8.517515 -6.2210574 -0.020074233 3.2901866 -0.36621118 -5.8599424 -2.6537573 2.8839755 -2.8400593 -5.855716 3.8801863 0.92296916 0.5861738 8.103883 -1.3072804 4.0355535 -2.293081 -1.6895623 -0.23916095 4.427166 -1.0242188 0.9294625 0.0836608 -0.27179527 -5.898507 2.3869627 7.1222425 -0.26188198 0.8240923 3.5188534 -1.1289144 4.465427 3.4290843 2.9421844 1.8852645 1.4184722 1.0121976 5.10585 3.539599 -3.5916097 1.8893331 0.57544416 -0.84967047 4.894189 -5.8798647 -6.400555 -0.20995253 -8.355359 -2.9031472 3.7076917 0.24547346 -3.1329308 0.6333687 2.7977643 7.53576 -2.2503874 -2.644568 -0.8559176 1.9782522 -1.4345074 -1.0251143 -2.0795 -3.1159494 0.14267439 -2.1322813 -3.1147254 -0.5651257 -0.6511286 -2.9666815 3.1868145 0.3100103 -4.162657 -0.28898036 4.0580935 5.40791 -0.3353765 -0.59463227 -3.7871008 3.1385095 3.6318345 -3.8534622 1.803714 -4.2458987 -3.2589924 -5.6759477 -6.016765 1.3150859 -3.23042 -2.4146156 -0.0072354972 4.8419085 3.5599895 2.2497742 1.6323061 -2.8970873 3.100068 7.4694996 7.3289814 -2.99376 0.7115158 3.0517993 -1.7297444 -1.6639199 -8.441645 -3.1466928 -3.660457 5.6851974 4.326643 -3.1645672 2.257275 3.0341928 5.188996 -0.5706514 6.7824407 -4.208918 9.089802 -2.5131464 -0.3168596 -9.918332 -0.038136728 0.9093931 4.2802405 6.4009743	Methicillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).
53359575	-2.5560293 1.7068559 -2.0821505 -1.0568058 -1.9710523 -4.845071 -3.5314493 -0.97810537 1.1841807 1.8896415 3.7147882 -4.0975947 -0.8229861 9.242063 3.6751027 0.82497245 4.626879 0.37116146 -8.426664 3.862513 -2.400948 -4.8274326 -0.6026634 -2.5673716 -0.51098305 0.5865204 -1.3354895 6.6865973 -0.8123513 -2.3059857 1.7365327 -0.91124564 1.6001972 3.704452 2.9683483 1.2492855 -1.0853158 2.4933012 -1.7905201 -2.1168077 -1.4248803 2.6176467 0.54896253 -5.404053 1.8471025 -5.235328 3.4578578 -2.7352693 2.0327895 5.1421757 3.5081513 -2.5082426 3.0132747 1.2437634 0.455349 2.807268 -3.8629947 -0.41487885 -2.1616607 -0.39296085 -2.2914245 -0.25722393 -2.6292746 3.7273147 -0.73019105 -2.3459399 1.9411253 3.1447444 -0.2341584 1.6932971 0.59881365 1.3723843 -2.478033 -0.09126975 -0.08579152 -3.3325136 -5.9301476 6.8442235 5.358659 5.793056 -1.5428464 -1.6699667 -0.18691154 1.8184276 1.781014 -1.8726488 -0.19426356 -4.100168 7.812546 -3.831095 -1.9846479 -1.7960451 -0.95136243 -0.16587172 -0.041026816 2.1007206 0.5862424 1.7635043 -0.50960857 -1.0702884 1.1537371 -6.4625893 -5.1981125 -0.69805527 4.3727283 2.3080852 -1.1117043 -4.7686505 -0.5417227 1.6095386 -3.304381 -1.4629976 -1.3512943 -1.5915073 5.615216 -3.7046053 1.7045656 0.34058595 2.291598 3.4201434 2.56887 0.98192096 -2.1493533 -0.4287468 5.8720503 -6.4032636 6.422843 2.4988213 -4.066879 3.04416 2.6074572 0.77788377 -6.706825 1.3351765 8.673675 3.5179977 0.874824 0.10148913 3.2678936 6.674013 -3.546818 -1.3096079 -2.7293916 1.828723 3.6733494 -3.384711 -2.7636106 1.155038 -4.840017 1.3708633 3.2942235 -1.6650318 -9.297819 2.5950546 -1.651683 -0.17782697 5.665009 -0.08838553 1.038806 -5.8058906 -3.7925873 1.2306129 -2.1658554 -1.184691 3.4890294 -2.5788465 6.570833 4.230945 -3.1293032 -2.3979228 0.8447262 3.080865 2.3983302 -0.082216926 -0.44387126 -2.2675369 1.2405584 3.4324672 -2.208729 2.2148051 1.2177794 -0.5685047 -5.1160097 -2.2421823 1.9523203 -3.6669686 -3.7904794 3.0142877 0.30517423 1.3171109 1.6224964 0.40888232 1.8740392 0.3543699 -1.9177921 -0.73426497 2.6260493 -2.1832032 0.020482272 0.76245284 2.8187768 -3.7203665 2.7036426 3.6649082 0.5592901 1.0926816 -1.4082272 -1.0243685 1.9593344 1.1684593 -0.2169691 3.00567 0.9438469 -1.2386234 2.2506464 1.6270336 0.74077725 2.8178935 -1.3703026 -1.2828615 2.1386056 -4.765274 -2.068245 0.11395216 -3.7771564 -2.9198906 2.194976 -1.5233347 0.19976406 -3.0334876 2.7954051 4.6101594 1.8881698 -2.201518 -1.9041584 0.8398439 -0.847976 0.46465373 -0.86962426 -2.4352844 -1.1016089 -3.7122326 -3.378385 0.20807053 0.38531455 -1.3870403 2.5751197 0.15562758 -0.21625204 -2.5996354 1.8728482 3.2754436 1.61714 2.3545809 -1.1712224 -0.20427686 2.512287 -3.8220303 0.7505122 -1.6201489 -2.3566766 -2.5562122 -4.499304 1.4131 -5.561414 0.04618503 0.09265196 0.433819 1.3233588 2.2138808 1.3067567 -3.674338 0.31385136 5.7150035 4.861924 -2.7620578 1.6865999 2.1703238 0.4430166 -1.7739737 -8.070493 -3.9643483 -3.585914 4.7539506 3.268711 -4.4047036 0.35763413 -0.46506214 5.9879136 1.549186 -0.8442857 -0.8600941 5.8426676 -1.6213535 -0.203416 -4.734228 0.9863185 -2.4196339 0.8600125 4.6955137	(+)-(8R,8'R)-4-hydroxy-5-methoxy-1',2',3',4',5',6'-hexanor-2,7'-cyclolignan-7'-one is a lignan that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, a methoxy group at position 6 and methyl groups at positions 2 and 3 (the 2R,3R-stereoisomer). It has been isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a member of tetralins, a lignan, a member of phenols and a monomethoxybenzene.
516902	0.617905 0.62584823 0.101510346 0.31052527 -3.372821 0.9697934 2.1778445 0.55324614 0.04114152 0.8424205 2.2815938 0.076121874 1.0257376 -0.91837823 1.237034 -2.0355694 -1.4065824 -1.133554 -1.2243923 1.0072577 -2.4738088 -0.5390015 -1.2352682 -0.32563534 -2.2075615 0.10564233 -0.9757681 0.14331259 0.51413554 -2.565676 -2.1047935 -0.7883835 1.2043227 0.6098285 1.2668402 -0.40093613 0.2910605 -0.9175819 1.752394 0.8169246 -1.5660086 -1.288866 0.74149185 -0.34186438 0.27465442 1.2746882 1.9773357 -1.5257511 -2.1561725 -1.6207674 2.588666 -0.8743381 1.0658879 1.2556738 1.5347016 1.0043943 -0.36003065 -1.4610735 -0.32817551 0.7347898 0.5271146 0.27095157 -0.5773158 -0.4772662 -0.45618492 1.3956697 1.3531998 -0.15887289 0.054121897 -1.794339 -0.22741976 0.56174296 -1.3994896 -1.0762907 -1.3913946 -0.008508518 -1.168335 0.6536918 0.021513067 0.23576176 -0.9344075 -1.28329 -0.68440306 0.24268116 -0.21588247 -0.8603708 -0.112686455 0.21663862 1.0399125 0.08646349 0.09035526 -0.97609913 -0.5271888 -0.8426021 -0.3960361 0.6936812 2.462066 -1.1798719 -0.25501162 0.12314317 1.3376156 -0.7949803 -0.2089642 -0.5750113 -0.34443733 -0.65921146 0.55957305 -0.115055844 0.038195863 0.5466767 -0.74221116 0.7714734 0.58233184 0.042581435 0.06907652 2.122896 -0.2595954 -2.2154653 0.67904633 0.121885724 0.17643532 -1.323312 -1.4126433 0.5162821 -1.2178975 -0.82569087 -0.11284456 1.5210754 0.85430884 -0.35332766 0.65875363 -1.3479483 -1.2126732 -0.6126407 0.12820566 0.26904982 1.6777879 -1.4639691 0.7497815 -0.6972964 0.5697293 2.1567225 0.16596046 1.0502058 2.2204375 -0.17785747 -1.4102092 1.9754578 1.9982573 -0.32577837 0.75417525 -0.38498133 -0.82472324 -0.32597733 -0.3159232 0.9048014 0.6152069 -0.19167252 -1.5984855 0.18045948 0.37509045 0.5432779 -0.5058113 1.6154087 0.06774683 -3.649208 2.3738961 1.1476804 -1.254796 1.8122582 0.17167345 -0.7310324 -0.32693693 0.573475 1.3873303 -0.74013376 0.17391403 0.33694425 2.2353082 -0.4031657 0.065943286 0.34797493 -0.76321393 -0.73078555 -1.6936772 0.52780974 -2.063751 1.4287689 0.7160019 0.63329226 0.8639032 2.4848108 0.11688951 0.3601916 -0.58666337 -0.23013297 1.4674087 -0.37406558 0.773955 -0.075745404 0.049203664 -0.49136505 1.9422984 1.8335553 0.34888238 -0.45579726 -0.21253052 -0.7395363 0.10751614 0.7243131 -0.7752748 1.0577203 0.6826511 0.19390795 2.5777428 -1.1839414 -0.71255213 1.4470794 0.58882946 2.988646 2.560079 -2.431747 0.18246064 0.7061208 -2.0631623 -0.82592154 0.5853883 -1.6910996 0.31313446 -0.011031002 1.0072908 2.1638668 0.95752096 1.2592843 0.50615305 -1.0673896 -0.7937017 1.0090063 1.2465842 0.22413984 1.5548689 -3.1414409 -1.8897194 0.8543904 -0.3587932 0.2203411 1.3700724 0.58229125 -1.818217 -0.4533149 0.063265346 -0.3839513 2.56721 1.3361875 -0.25996357 0.63398033 -0.4089902 -0.8344856 0.54052484 -0.83577156 0.16735959 1.1076895 -0.6234028 0.48726392 -0.4291919 -0.78413427 -0.49126858 -0.53975725 2.212856 0.47500765 -0.7704126 0.86016 1.3664161 1.8469049 1.5496969 -1.2725486 2.3958373 0.6328139 -0.34215114 -0.86469764 0.8217784 -1.5706775 -1.9026918 0.9927583 2.711326 -1.6712656 -1.3236704 0.58415776 -0.3669425 1.4418725 2.398438 -0.22143498 0.56064516 -1.1818818 1.4818944 0.048088044 0.0209293 0.93936634 0.76239574 -1.5273099	Sodium chlorate is an inorganic sodium salt that has chlorate as the counter-ion. An oxidising agent, it is used for bleaching paper and as a herbicide. It is also used in the manufacture of dyes, explosives and matches. It has a role as a herbicide. It is an inorganic sodium salt and a chlorate salt.
86290093	5.886438 10.241476 2.3183677 -6.4235773 -4.0301423 -8.519236 -7.3711963 0.51501197 -12.324423 9.820033 16.654556 -6.7923875 6.153722 4.974015 3.5641422 -5.0123196 6.985049 6.619985 -14.431047 5.2103868 -2.4137926 -2.6555545 -0.9128706 -9.2601185 -7.508214 6.5911975 4.9519043 15.403595 -5.640811 -7.1917315 -2.2826374 -7.2423143 -5.48158 5.049757 16.77013 8.6135645 0.96622336 8.042535 0.40235892 6.7220235 2.7370586 -9.803459 -1.4727119 -0.74082935 -8.6320095 4.1047673 -0.040811136 0.77802527 -4.3366127 2.5203576 9.886252 6.8388853 7.7429175 6.7407637 2.3872495 -4.8468637 -2.9638712 1.653314 0.8506955 -5.44294 1.377332 -9.351264 -2.7870593 11.546237 2.8264465 -0.16336885 3.6919289 0.5736783 6.812507 -14.06702 7.6394906 -1.2099757 -6.010549 0.31858736 -1.5151899 3.8966534 -6.479738 9.663278 4.130801 4.103872 -3.5133464 0.38720766 2.696143 12.60372 2.663668 -1.2592856 -4.332031 -0.9854687 10.068535 -8.246903 3.2719023 3.0489957 9.180835 -3.3157036 -4.09973 0.6245956 -1.3727092 1.2293437 0.06334263 2.830375 5.0150127 -0.30327314 -6.5990615 -2.2710638 -8.150527 6.8427835 -2.416457 0.2997794 5.790462 8.14444 -6.7664876 -0.8277959 -13.891046 -6.495853 -1.400113 3.6799278 -9.808795 7.95641 7.067489 10.084726 16.726664 -1.3821034 6.009863 1.9190205 11.569451 -22.208044 11.084069 15.050765 -7.0609074 11.723639 10.450481 -8.434618 -4.9421244 1.994297 8.968017 -6.3019958 3.449011 -0.27754682 12.885244 5.3704033 -2.517376 0.17205448 5.499737 6.312087 9.725136 -15.989799 -3.746332 9.663481 -7.166976 -2.485485 -2.4001963 -2.5646462 -11.981628 2.0679672 -0.84459925 0.82344383 -2.1813316 9.773152 15.3493 -3.16476 -12.368181 9.065848 0.5843574 -5.8257875 10.457389 0.50828815 1.7319908 11.743736 -3.4964004 5.790954 -1.4133005 9.361777 -1.6837234 4.899086 -0.82642597 3.8402147 13.967876 3.3873792 -5.2037635 -4.2621384 2.3481941 3.769204 -7.112933 -1.3076732 7.434279 2.2821486 -6.761815 -2.2702255 4.698299 7.6815004 3.7658734 12.543952 2.882931 -3.6037378 3.5166907 8.718458 9.454109 3.5144553 7.340088 2.3546767 1.6303098 3.021413 2.6725237 -1.01993 5.687249 -4.925099 1.1648604 -7.8014297 4.9780965 -4.248031 -3.5239568 3.6814969 8.207804 -10.316262 5.5441446 -4.923178 2.6708853 -9.566244 5.8432775 -4.1563525 -3.3012998 10.939746 -6.014059 4.199254 -16.8454 5.1934476 -9.61899 -1.432405 -5.073743 6.0152645 7.364547 2.3712156 0.7527706 -6.4236097 5.064167 -1.3735577 10.27994 -5.896521 -9.825353 -10.26896 -3.0346057 -1.5356933 1.1962577 -4.7173395 -0.7018179 6.489305 -4.340408 0.78946745 -4.6532164 13.054447 10.723676 3.8153436 -1.3251642 2.4132712 5.258338 -6.5280075 11.922913 -0.42036387 -10.854708 -6.435915 6.954121 -6.257637 -4.4201236 -4.481135 2.123928 3.9066823 10.763852 -3.1766713 10.049871 -3.2171147 -6.7573233 -1.4312943 0.8817381 3.50509 -1.8723209 14.277849 1.3248086 4.295013 7.6739135 -6.1641455 -8.865301 9.197092 -5.481233 3.232111 8.808892 9.297758 1.0788443 -5.200628 8.69693 7.997932 5.821029 2.825201 5.1616564 -1.9750725 3.4080048 0.45051637 0.64042157 2.8368053 2.6183264 1.1425434	14-HPDHE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 14-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a HPDHE(1-). It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14-HPDHE.
56666481	-6.717672 7.457505 -0.36446887 -3.8365564 -3.1951654 -15.427593 -12.990895 -4.8042884 -0.018678129 3.566255 17.121906 -15.233993 -0.30072975 24.265343 11.198201 4.836935 7.256632 -1.1571925 -25.956923 15.758018 -6.1236873 -8.215002 -1.0375565 -11.047112 -7.1788363 0.55022675 -3.3455353 20.574402 -0.84178364 -2.1863146 10.150502 -5.425951 7.7641497 10.604608 5.873209 5.4615626 -1.2949411 5.797755 -2.6877756 -6.3917723 -5.784406 7.84972 -4.413679 -11.150791 7.305804 -15.523558 12.914119 -10.350885 3.2400193 14.899008 11.807597 -7.5240855 8.198192 5.118866 3.4425054 4.0943575 -6.8246374 0.33188403 -9.132847 -4.8518424 -6.1634965 -7.1950207 -6.439302 13.953078 1.9538198 -11.012656 7.101123 2.361856 3.3027022 3.0114176 0.7485697 2.597872 -1.0296861 4.635898 -1.9777868 -5.456508 -17.197304 21.271568 13.323207 12.067409 -3.6815825 -8.531021 -1.5232117 -1.3565503 2.9945192 -6.680248 -3.034763 -7.269882 25.065308 -5.2186236 -4.7007823 -10.754066 2.2507265 0.5372356 2.4938107 7.6291203 4.5509744 1.0716928 -2.4180884 -2.6074986 4.451555 -14.882946 -14.525569 -7.314028 8.8146305 6.6003857 -2.2059674 -13.046362 4.240013 4.028254 -7.7461996 -5.5725923 -7.1349163 -1.4708583 17.717106 -7.2216654 -1.597057 1.0472425 5.3089585 5.7581444 9.825084 2.6353893 -8.896656 -2.8110788 16.25006 -20.774818 14.74866 12.025199 -13.338588 5.2674503 3.1527715 2.3616242 -17.464668 4.955192 18.384453 8.7972555 0.5829241 -3.1496246 9.502632 12.567078 -8.523254 -1.5566252 -4.0146523 6.292944 17.15431 -16.742657 -2.6290276 4.138749 -11.348358 5.1472263 10.787386 -2.6453333 -23.421955 6.1130567 -2.2837152 9.147476 15.133084 2.518028 6.9312806 -13.685031 -13.967422 -1.0508564 -4.8598876 -6.213709 13.716304 -5.97098 20.62522 12.728148 -7.4143558 -5.6605053 3.8595786 5.464562 10.212456 -5.440666 2.8529055 -3.7100995 10.3715515 9.483775 -10.773334 0.7810984 2.2849436 0.65611875 -15.484286 -5.4159594 10.099317 -4.1197624 -4.581064 1.8120462 3.4490888 3.8565993 3.5892017 -1.6676549 4.100999 -0.5531951 -6.433765 1.2882624 5.376068 -6.13809 1.2990488 -2.1221294 7.1456575 -5.2779365 8.262761 9.447897 6.62022 -0.414234 -5.068782 -1.7906973 5.6160717 6.5920687 -3.5650597 3.702494 -2.7461486 -4.6253796 3.2227972 5.5843034 1.0096871 8.839378 1.5810411 -5.465557 9.82447 -16.088085 -8.929987 3.170264 -11.811666 -6.731473 9.037914 -1.4525963 -0.43997073 -4.938539 7.50751 15.652504 1.4776855 -2.8953545 -0.849013 0.76040536 -4.478329 4.1072297 -5.161467 -3.8788078 -0.5653416 -8.4636345 -3.8557942 -1.5735023 7.1682105 -0.5761471 3.5965185 -2.0512898 -4.0305057 1.474627 -0.3103064 9.843418 9.207478 1.9110984 -6.208008 -1.2608428 2.6071446 -13.86907 0.09327948 -2.4671826 -6.1290226 -8.641459 -5.17768 6.0781393 -9.473742 -1.4497277 -4.220797 1.6837158 1.8890512 6.7716637 5.2798862 -8.894821 -0.4740374 11.35931 22.842407 -1.3617663 9.8137865 5.371219 5.756317 0.90425444 -17.731213 -11.218602 -14.374941 14.258092 14.517064 -10.631285 3.3486605 -2.6038005 12.818677 -0.45721692 1.6809819 -0.19391495 19.722591 -9.176757 5.1018577 -11.708554 -2.83179 -6.0174794 4.00383 11.378484	(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5,5'-pentamethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a member of phenols, a primary alcohol and a secondary alcohol.
86289452	3.82596 5.4341764 2.0741003 -6.1471796 -1.0556235 -4.2848735 -4.754257 2.911559 -8.152514 6.178107 9.718852 -6.0147996 3.7007682 -0.62018603 -0.13711332 -4.379955 2.6938133 5.692845 -9.009474 0.5758915 -2.459786 -2.0657728 0.28237635 -10.226077 -3.5784638 6.1765847 1.745419 9.988096 -4.7784395 -5.955553 -0.6339007 -6.1287956 -2.3721666 4.785533 10.453627 6.25624 -1.5417544 10.605933 -0.90868634 7.072939 0.5935411 -9.612665 -0.91326 -1.5380592 -8.401003 2.740562 -0.9497107 1.7468066 -2.4322968 3.8917372 7.846408 4.743076 7.2460146 6.413438 2.9298718 -5.992659 0.022816956 -0.780119 0.43550673 -3.5120804 0.11498475 -9.169452 -1.0019836 11.404085 4.3374166 1.0147738 0.9871015 -1.2910079 4.7100973 -7.585057 3.0888855 -2.0098753 -4.510444 2.0528388 -2.1578217 2.329906 -1.9084585 6.6137986 3.1207561 1.5220298 -4.443674 -0.7526598 1.7671846 8.873578 1.8004444 -0.4236813 -0.53823984 1.3919389 9.241036 -7.093807 1.9451504 5.054646 6.9487987 -2.389616 -1.8261442 -0.949457 0.16992813 0.5732574 3.1396818 4.72569 4.275689 2.0375078 -5.0530562 -1.1601704 -8.599869 5.7586255 0.48627353 0.28569958 4.6845293 7.274635 -4.571172 3.0526867 -10.022848 -3.6154068 -0.4809401 1.3904635 -4.573573 5.4106717 6.3284664 8.764285 13.378028 0.8569461 0.8127681 0.07344498 6.5319457 -16.43455 7.36713 11.75549 -2.5163743 8.554853 10.207865 -7.988633 -3.9981823 2.4719973 6.8965187 -3.3526812 4.127982 0.4831277 11.840727 2.5537982 -3.9528494 0.7500035 2.0490203 4.855441 8.675504 -14.351795 -3.785421 9.476009 -7.231468 -0.15174344 -0.29578957 -1.2000053 -8.994338 1.8059235 -3.0721755 2.0066476 1.9607048 8.180331 13.327995 -2.0633028 -10.858775 5.0558743 -2.4165933 -5.990895 8.547998 0.10705877 2.2396488 9.705947 -4.0726748 6.4597974 1.5986636 6.9557633 -0.90970814 3.0472078 -0.6407012 1.242811 11.094362 3.1574366 -7.592645 -7.6918054 1.5134829 2.5408826 -3.890342 0.712831 7.0378723 2.6035068 -3.6095188 -0.47331542 4.2982035 7.729722 2.0608568 11.522444 -0.78763443 -1.1363809 0.4805446 4.2826786 4.399772 5.1839495 5.416838 1.9138863 -3.1261773 0.9665 2.7814724 1.5240247 2.3053992 -5.985352 1.0350059 -2.6074533 2.0657387 -1.0541193 -4.761996 1.5093797 6.222753 -9.374467 3.5423486 -4.038233 -2.0032809 -6.0363774 6.3756456 -3.6230881 -3.5587976 8.321766 -6.0133095 4.2201138 -16.395163 3.9025154 -5.928247 -1.4894683 -5.570852 5.157212 2.9894528 1.5100962 -2.6631818 -4.9196234 2.468934 0.45215073 10.52669 -2.4811993 -5.8385096 -3.1508138 -1.4586847 -1.8167852 1.9314247 -2.2605195 1.0032647 3.8988392 -0.15876843 0.39980233 -4.2112904 10.46316 8.055001 0.39883873 -1.5204164 2.20108 3.2677932 -4.3662825 8.75761 -4.2740808 -7.7708254 -5.8431983 4.1341305 -5.0104637 -2.686098 -3.9534621 3.077947 1.990253 4.0608573 -5.127729 8.2471285 -2.619167 -5.4239945 -2.3725026 1.760176 3.4532013 -1.6745623 11.291819 -0.83816314 0.09070724 6.516083 -4.964344 -6.6796975 3.7802343 -3.8367536 -0.54600453 7.605433 6.632212 1.8704479 -4.0083666 6.2667427 6.7802043 6.922084 2.6014197 4.95145 -0.7681102 3.838081 -2.9605439 3.5286198 0.91223526 2.2910357 2.7875128	(5Z,8Z,11Z)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-icosatrienoic acid.
11954233	4.887721 17.526949 -11.291238 -3.6362877 -0.5065595 -9.68596 -20.327335 3.2688928 -11.700304 9.6588955 9.052455 -11.67817 -0.969741 22.994188 9.042759 -5.77132 11.824694 4.441526 -11.248093 10.428671 -11.3147545 2.3257356 -6.992065 -7.631271 2.3309608 -1.1699783 -5.4980626 18.039124 -2.1942933 -10.641343 -1.8957386 -0.6243896 4.4289093 4.6719823 2.7181902 2.7621577 6.0924067 4.240521 -2.7946107 -3.1209884 -7.579879 2.2483132 11.041695 -10.706209 -1.0899509 -6.1106625 17.296497 -14.50277 -3.3752303 1.0015929 13.051961 -3.249219 7.8957553 3.4659963 -9.01006 2.6567814 -7.1128373 -9.132301 -13.306655 -0.5367305 7.5201526 -2.817119 -7.313437 2.6565547 -1.658152 4.5306354 -4.148351 5.505916 -7.3612804 7.310213 -2.2673259 4.58375 -3.953603 -3.989369 4.2678466 -7.3911853 -2.3151457 18.010092 18.548706 16.84172 5.017127 -7.786472 -0.72592926 7.089626 -0.96676505 -9.755647 6.9384627 -10.380732 22.650627 -9.250964 0.8579173 -14.756131 -5.1724973 -2.5560098 -2.8098204 10.1924095 -8.334145 -0.16412231 -14.763407 -0.069082886 -7.1568832 -17.241014 -12.9558325 -3.9672694 11.692342 2.8256764 0.4028323 -10.81186 -1.4050233 3.8806825 -4.2014837 -6.581405 -5.019494 -3.7438467 19.664764 -8.09882 5.3332067 -0.17328316 3.9594204 11.262958 1.9800081 -2.6427567 -8.711568 3.5184915 19.078545 -14.646416 10.527266 11.763431 1.1857351 7.09374 11.31928 2.18327 -20.011894 2.2684908 14.3312645 10.294329 -1.0535101 -7.373821 -2.8169878 11.764988 -8.448169 1.117934 1.0972733 8.329966 13.551135 -5.235279 -7.623238 1.6622031 -9.569565 4.3093376 17.25562 -18.826717 -23.782137 4.515629 -8.239571 -5.2659183 6.1778398 1.0862527 -0.28815976 -12.359976 0.12313916 -2.3035982 -15.85714 -4.7344995 6.325529 -7.6682215 18.981407 6.353169 -5.691294 -8.145482 -4.916542 -3.0654647 12.935448 -0.15857744 7.260536 -8.588707 1.9048992 2.0895972 -13.112524 4.6404147 18.250732 3.2620735 -11.911053 -9.0927515 9.437394 -1.5908642 -17.424786 13.761896 -5.6115584 3.1203337 15.050041 -4.450491 2.6684406 -4.4965773 -14.3820505 -6.1052847 10.832229 -0.8967017 -0.29638845 4.814473 10.186669 -23.209955 2.7542686 3.4150927 6.449677 9.72363 5.5960317 -8.6516905 9.141307 8.276467 -2.6000152 18.29602 3.7314656 3.439633 13.034717 0.576561 -1.5182124 1.4956346 -5.4616065 -6.1872253 11.913289 -25.49538 -9.131993 -10.825215 -12.088859 -2.7552924 13.256779 -8.968526 8.379628 -7.385921 8.089836 15.563727 12.627729 -5.2554617 -0.28323716 1.8936071 -6.3592234 1.8791015 4.4880257 -7.480104 -4.1285095 -19.251905 -17.134457 4.5853567 -10.584184 -9.631332 9.362215 3.0408401 -12.226784 -0.078777194 5.732077 16.057365 13.378941 -2.2328362 -6.803771 2.6601431 11.47745 -7.5013094 4.135122 -16.455072 -6.119103 -3.9345527 -15.027788 7.335847 -17.855373 -7.39352 -6.327238 -1.1437829 2.2214997 13.115265 4.4249835 -3.018287 -0.77883065 21.358435 22.489105 -14.117977 5.7169995 9.39257 -7.4717383 -8.0248995 -21.363007 -15.942916 -12.298669 18.320053 8.083487 -11.896441 3.532303 -0.6958782 8.84089 0.18624207 -2.2895858 0.06752576 18.267845 -5.3147826 3.4319391 -12.990401 6.8067365 0.95729494 -1.4638186 11.200434	Cyproheptadine hydrochloride sesquihydrate is the sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has a role as a serotonergic antagonist, an antipruritic drug, an anti-allergic agent, a gastrointestinal drug and a H1-receptor antagonist. It contains a cyproheptadine hydrochloride (anhydrous).
70697715	3.4922395 15.937517 4.113492 -3.6035802 4.1582003 -25.193478 -0.8913907 11.120888 8.804424 6.1343718 8.628785 -14.144084 -7.0726423 9.500474 2.1463063 -7.636092 2.476343 0.51531357 -30.096169 12.444224 -15.615651 -16.812769 -12.3145685 -13.436512 -12.338822 5.5696316 0.2293233 13.679102 -6.0884433 -12.020573 0.49790132 -5.8367863 1.5271215 12.730672 22.166117 5.121543 -3.0037947 18.17256 -2.3908844 2.8179855 -12.010486 -0.17859524 -2.484315 -4.7338977 -14.006522 0.54686964 1.7697548 6.1050897 -1.0462686 15.683934 19.02742 -1.5924817 12.470999 6.969231 16.1868 -8.81809 -2.7543144 -0.7918934 -9.243119 -5.059147 2.7338767 -12.916755 4.2043977 14.31434 -1.5146537 1.9092296 3.9494739 2.8603377 5.971137 -6.5600533 2.006476 5.1051693 -14.69543 9.434863 -2.4380772 -2.6180038 -18.496359 14.960764 2.1354864 6.417466 -11.265769 -11.413677 -1.2402008 6.4554596 1.9383122 -3.9031208 15.65726 8.194262 16.820341 -8.446268 0.086168334 2.6151998 4.9641743 1.229517 -6.314079 -2.0197964 11.521717 -0.68118376 5.571364 0.7761518 10.574124 5.924991 -18.25061 -2.8667002 1.684151 3.2694213 3.3531065 -1.6633848 4.260324 15.729842 -13.327649 1.635644 -5.4174566 -1.7698557 18.393234 -4.7562914 -3.1362534 2.104437 16.90669 12.794514 20.149801 2.4009914 -23.872444 -3.9996197 10.400069 -27.699747 24.884995 17.811714 -4.9436584 15.605492 12.149288 -0.031975675 -17.031536 17.963032 28.120811 1.9826608 13.224114 1.183694 23.726929 14.424816 -6.7441473 -2.7823772 2.51399 10.355095 31.397728 -15.706086 -5.2931886 26.140858 -17.807539 3.0092142 14.408038 4.748809 -23.018696 0.25345385 -3.3853307 8.904297 22.326332 18.640743 24.997135 -6.5131416 -19.422329 3.4787602 -18.562159 -7.8279896 11.062532 -8.453986 31.983976 12.252672 -17.459248 3.3526618 10.757378 16.911514 8.618052 -5.120052 -3.812155 -3.0543454 23.821861 12.662804 -2.8067348 -7.627186 -5.860962 3.383351 -12.689635 -1.539438 7.9871564 -3.2087255 -0.6930378 -5.120419 7.7624087 2.0694222 11.108693 16.30361 1.0928533 3.655539 -5.2855144 7.584915 4.7511945 1.0739768 -0.9320126 2.651951 -9.322063 -7.481883 9.302153 16.4424 10.234345 -0.30528694 0.67029923 -2.0345457 5.9142303 12.51533 1.0878762 -2.6866424 -3.1896899 -4.437724 -5.701052 5.912295 -5.1826935 2.1896286 12.48997 -8.3143 -6.70561 -4.167272 -5.9491696 8.80244 -17.9218 -9.972876 -12.051133 -1.1385295 -1.4063994 4.1372375 0.70952916 8.241762 -0.769836 -1.2115873 -1.5470308 -1.794864 20.346216 -2.0262563 -11.967976 -4.599217 0.95485055 -6.640495 -1.7159431 -6.1911774 12.765666 1.4907819 2.8641808 -6.506762 -5.393307 2.1092968 11.044489 4.9678383 -2.0546665 5.3880897 4.648862 8.710093 3.144944 -21.270264 -9.388011 0.5697819 -3.2706287 -7.809882 0.46860096 -4.6908855 6.4640894 -4.852874 4.0730596 -0.6854318 11.636128 -3.450664 -0.42301124 0.12989137 4.6685724 -1.3488584 18.56118 17.466505 -0.4665969 -13.516529 7.908214 2.858402 -0.71087855 -8.882975 -7.413801 0.064487785 15.117245 -8.294177 -3.0336957 -8.583865 12.968733 3.8199644 9.361681 -2.6861358 21.100483 -6.6730638 5.968971 -18.117731 -2.8055444 -1.7921668 8.101389 10.135329	UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine.
53356744	4.8209605 16.079283 5.5087943 -16.133823 5.296146 -24.083527 -3.404602 13.2791195 -5.595942 8.103633 11.874498 -23.396612 -3.7745802 -1.4913895 -2.467912 -7.529514 -2.6336386 6.8270254 -32.95017 5.570408 -19.023752 -17.740057 -5.106205 -30.983217 -11.991841 20.139612 3.9254434 19.235666 -11.562344 -14.617445 3.8594027 -10.377734 -0.64836633 18.027346 23.674717 13.367134 -12.684835 33.72564 -6.62384 16.503351 -12.6553545 -18.783388 -4.6309805 -5.5333223 -24.717169 0.34121525 -5.742929 10.997798 -2.7217045 24.604225 20.736803 7.8548193 16.517834 12.090831 20.391691 -15.454677 3.9499907 3.530852 -1.7378342 -8.649212 -1.5592765 -29.000216 8.333447 30.907982 9.353082 1.6588699 0.9089917 -1.0186104 3.4106286 -7.0194626 -0.28444114 -0.4643285 -15.979777 16.106083 -4.803857 -0.06541152 -10.352286 16.725718 2.7706387 5.089932 -19.963543 -9.788076 -0.50466424 16.024572 6.4552703 -4.1754475 16.004501 9.237733 30.883383 -12.695862 4.92868 10.027851 11.12511 -1.9586749 2.3923438 -1.0318631 8.356429 0.87822396 11.100401 16.468904 18.245989 12.966635 -18.26728 -4.03357 -11.832116 9.198102 1.6978561 9.42109 8.783783 21.616055 -16.024975 11.94247 -15.050415 -3.20253 11.985526 -8.460142 -5.8204155 11.533961 19.545746 24.395536 29.270948 11.107666 -26.753681 -2.3663912 10.184529 -37.61191 23.146301 29.429348 -4.702925 17.148714 25.683237 -9.653589 -15.058957 16.320457 27.38941 -5.7745934 12.859997 2.7917097 36.89735 2.5454092 -17.824633 1.731132 3.60067 13.04222 35.63016 -35.30273 -13.901043 30.613293 -23.754145 4.3619976 13.967205 1.6404326 -21.08106 9.044418 -11.208935 11.298168 23.932646 27.637686 39.32013 -4.1742845 -27.730137 5.567193 -18.602005 -16.453411 18.815533 1.8417643 29.159584 20.149414 -14.316936 14.754397 12.220711 27.757118 1.3441081 -1.126075 -7.2690806 -1.4692191 37.12705 19.123331 -28.898243 -31.005232 -3.1399276 2.911579 -15.889148 4.3878183 17.477081 7.6979246 0.5351058 -3.838593 14.864393 19.384901 9.274901 30.753641 -4.9076495 -1.2448311 -0.7862984 8.23289 2.238587 15.57497 9.129955 2.0463233 -14.396113 -2.6115253 11.768579 12.82344 8.703473 -15.778264 0.09976516 2.2991946 3.4786649 6.884416 -3.6886168 -3.2741275 6.9261947 -17.57325 -3.8056293 3.917891 -18.427525 -0.2614357 23.032045 -12.408238 -9.639185 8.765959 -9.389951 14.328541 -39.631744 -2.5148127 -16.216368 1.8985149 -12.885427 19.468319 0.110711426 6.3234487 -12.74405 -6.320117 1.0667169 -1.4933554 29.15332 1.1107094 -14.44534 0.4026723 -3.6374948 -8.098496 7.0098257 -6.623077 16.239445 8.964046 3.2691925 -10.608202 -9.112349 14.576906 14.6256695 -0.05280097 -4.4919825 11.496633 5.5735736 -1.2697958 11.267067 -24.341684 -17.045898 -3.5928197 0.5384858 -13.860587 -0.39995697 -9.590232 14.123486 -1.3332276 6.5384736 -12.199902 21.68947 -9.246801 -9.538153 -7.522304 0.37772256 1.7203889 12.315159 31.2121 -11.226664 -15.654137 18.596905 -5.4708962 -7.6830444 -6.213796 -7.111586 -4.2374277 25.98135 3.303775 0.12343654 -3.1893468 18.4651 12.946787 18.64534 0.7167833 22.660038 -4.537462 7.1083884 -24.154575 8.642353 -2.0142446 15.150238 13.2522335	Ins-1-P-Cer(t20:0/2-OH-26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the very-long-chain fatty acid.
71581010	8.95215 27.253843 5.7061396 -10.793657 5.0774193 -29.086107 -8.310712 15.108335 -4.405496 20.289837 27.67638 -19.02013 3.8901286 10.090149 8.083546 -10.591707 13.317496 5.6918507 -43.099785 16.847046 -18.5194 -18.653402 -17.663628 -23.7968 -20.901066 12.214749 6.317373 28.295048 -11.021149 -19.075733 -0.17258686 -5.887271 -0.39812744 18.641863 31.79184 14.980358 4.187366 27.538792 0.5757859 8.755151 -9.776467 -8.245292 -7.306685 -9.004753 -26.64598 3.0821986 7.2701015 1.6224132 -5.727892 14.045445 28.278011 5.580521 19.10552 16.721048 20.554785 -10.308859 0.1659011 0.51596874 -7.2933254 -16.867496 4.822404 -20.833086 9.704986 27.543106 -2.5799434 0.01504273 7.7155304 2.2744455 10.323867 -6.552063 5.5785747 5.3604074 -23.911524 10.508673 -0.9248655 6.597161 -21.33274 17.479103 10.266261 8.857299 -11.434933 -8.381998 2.0453064 20.152216 4.746257 -3.193805 9.663466 5.2533712 25.6515 -19.363203 -2.202819 1.2524589 16.449879 1.1998787 -9.012425 -1.9647056 13.5148325 -1.9561372 7.0731854 6.8945765 14.101482 9.48957 -17.084154 -2.916844 -9.041027 3.019082 0.622221 0.41606718 12.47352 28.984434 -21.844093 -3.0930831 -23.482363 -7.662128 12.431398 0.1946136 -11.107399 10.331752 18.815039 22.01307 30.822578 -1.495534 -20.252043 0.14736272 21.336319 -40.1468 37.807182 28.056316 -9.7041855 31.745003 22.250057 -7.379271 -22.147285 22.141731 35.04254 -4.0388713 11.529806 -0.015012752 37.410892 21.499504 -3.5334017 -5.4308906 7.909221 20.89823 34.84589 -36.926258 -10.549453 35.367203 -31.032711 2.52638 15.114851 -1.7915226 -32.890247 5.961218 -10.571564 7.789623 18.92363 28.311209 37.57987 -15.983719 -24.326206 7.2695336 -22.983604 -14.113514 18.205324 -9.416193 30.980042 22.141705 -18.659073 3.0859869 6.1982474 18.004251 12.557056 -2.3002727 1.9302496 -3.3805914 35.62924 11.546731 -8.631306 -7.717931 2.1677473 0.32785875 -11.014486 -2.3980594 23.110262 3.7637298 -6.5239606 -6.370058 6.5462985 4.863144 17.30092 21.05127 5.2473035 -6.759674 -2.0523021 13.716899 9.634118 0.70102 3.3575509 0.73182225 -8.248024 -8.438438 14.523397 14.508449 6.9967613 -2.3763933 3.1317031 -9.116903 14.397189 9.901219 0.5418124 7.5241666 8.839719 -6.242893 5.638364 8.532835 -3.7540414 0.025505543 17.844498 -5.893403 -7.5994678 2.7742329 -14.611737 11.5545025 -31.959166 -3.806483 -14.527363 -0.2069583 -3.4294014 3.0030856 5.8789296 13.778168 -8.117204 -11.153304 2.0256505 2.5913994 27.544008 -7.044788 -12.642502 -11.751827 3.4231374 -0.986486 -0.21197182 -7.1568613 10.65343 2.5577428 -1.360373 -8.186927 -7.8334713 11.8756895 23.54465 10.316792 3.4910755 2.152874 2.048808 2.2553067 14.360729 -22.12114 -14.768973 -9.310017 1.6237526 -14.673299 -8.846099 -6.7266736 8.369611 -2.026062 15.976801 -1.3775471 17.02903 -9.292276 -5.901899 4.129166 12.703905 0.45831802 18.4991 19.027029 -4.7135563 -10.6936 7.907499 -2.7306058 -5.6497025 1.4414403 -11.0593195 3.2514403 18.50293 -1.0844088 2.1329892 -11.983944 15.741 1.9081436 17.980968 -3.0704348 18.950344 -6.6223216 7.385736 -17.41432 1.0981729 9.310542 6.8482647 8.87573	(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-).
38479	4.5199833 7.7671013 -0.24091196 -5.5568056 -0.21667254 -4.858463 -6.276279 4.042523 -1.4870268 2.371064 10.475513 -8.515165 1.9758391 5.90756 1.3817182 -2.9005435 -0.051231742 -1.7192047 -7.343774 3.6165166 -6.199225 -6.8206162 -0.30989558 -5.034544 -4.027052 0.21077088 0.41898686 5.644682 -3.1035054 -5.361369 -0.9869971 -4.056097 0.6339395 4.818892 2.3836212 7.445551 -1.3827627 6.3918514 0.769761 3.30403 -2.2313375 -3.546528 -0.40900925 -3.9379206 -0.6761403 1.9750893 6.2415648 -2.5499334 -1.1641507 3.434604 6.8757577 -2.016626 2.8687108 6.693584 1.8196337 -2.2927737 2.9615233 -1.5475012 -5.89653 -0.34389648 1.8693374 -2.220353 1.640148 1.2650162 0.9332566 2.8108997 3.9053936 5.0277967 -0.73335934 0.22289512 0.8819957 -2.9395285 -2.0790198 -0.7077773 -2.623535 -3.4344904 -1.049238 3.9697144 10.1025 1.6486825 -1.6685135 -4.947925 -1.817558 3.3084915 2.942529 -4.332338 -0.50063527 0.6232431 5.489718 0.89783883 -1.473631 0.8043903 -0.44346547 0.47397983 -1.3545046 5.001723 4.4170146 -0.118113756 -1.9230126 2.007878 -0.6867378 -2.3053656 -3.8755212 -1.0403558 -3.165601 -1.0290643 1.0329689 -4.073398 3.8793228 0.83153296 -7.980279 -1.4410536 -2.8412545 -0.90630925 1.6220798 -1.865885 -3.4597628 1.3753358 1.6897231 5.7047973 6.5038238 -0.4070058 -4.922846 -6.651771 7.167976 -5.42651 7.092345 4.2112045 -1.4159855 2.4051805 2.204259 -4.329314 -7.46317 4.4768705 2.5641716 2.1658595 2.0061228 -5.461691 8.087324 4.1735525 0.88389003 -2.4779706 -4.8080993 3.8279104 7.638343 -5.6014094 -0.8171338 8.090606 -2.7391052 0.13383766 1.7833904 -1.9038032 -8.825607 -1.3910568 0.9462662 -1.2797413 4.478717 2.8846636 0.48028114 -1.7971934 -4.9410253 0.30062002 -7.058009 -2.4952962 4.0766726 -2.7684083 5.514832 7.282789 -6.7028565 -3.9595451 2.432281 4.6236496 4.270425 -3.6729403 2.1976132 -1.9360372 10.63276 6.789203 -4.2402735 -1.4874135 2.82497 0.63714963 -4.6655474 -0.90164995 1.1613915 1.5219934 -6.453044 5.051817 1.3081234 1.7568748 4.333356 5.840948 -2.554037 -2.5899348 -6.5914516 -2.3717127 0.8306644 -2.08642 -0.8573122 -1.0534037 -3.0514922 -5.2861743 3.8546274 4.188369 -1.8672913 -0.40782917 1.7654942 -2.3641915 4.200421 5.505144 -3.9393902 5.7326474 0.93056244 3.9857528 1.8960153 -2.1166754 -0.61492103 0.6524885 -1.3535281 -1.4451544 0.30437827 -3.300339 -5.9024324 -1.1460626 -5.02198 -1.6066672 10.85173 -6.053701 1.5139014 -5.353517 0.7757883 8.150615 1.3118963 -2.4452622 3.2863717 1.2169132 -1.990874 2.0588415 2.7074773 1.7201922 2.8367918 -3.7297764 -1.766341 0.34931132 1.9406099 -0.90310585 6.507774 0.7102287 -6.0154886 3.5001383 -0.46870714 6.3815274 6.8976803 -3.2631545 -6.0673623 -4.6555643 5.205365 -3.2142603 1.3379505 -7.8544483 4.047862 -2.4406526 -0.64044577 2.83522 -2.866927 1.0387638 0.52940416 1.8978931 4.021777 4.0072513 3.5118709 -0.45568168 5.328343 5.587082 8.625576 -5.2709208 6.2508755 2.4760234 4.5812793 -1.1972163 -7.5305133 -2.7397258 -3.9002047 5.126693 6.8294644 -1.2225127 1.3585842 0.04955499 2.443403 -0.8627882 7.8722744 3.4044197 4.4359736 -7.093703 4.301139 -4.122899 -0.78525424 1.404242 -0.42373973 2.3062031	Pendimethalin is a member of the class of substituted anilines that is N-(pentan-3-yl)aniline bearing two additional nitro substituents at positions 2 and 6 as well as two methyl substituents at positions 3 and 4. A herbicide used to control most annual grasses and many annual broad-leaved weeds. It has a role as a herbicide, an environmental contaminant and an agrochemical. It is a substituted aniline, a secondary amino compound and a C-nitro compound.
5460358	-0.044800274 2.0549176 1.2631108 -2.0254703 -1.8883018 -3.8826988 -0.14383127 1.0536029 -0.16612573 1.128638 1.5220292 -1.8737063 -0.56867385 -0.661396 -1.0749346 -0.770295 -0.6386044 -0.5245372 -3.333664 1.4458084 -2.9668927 -3.2556474 -1.7380414 -2.426131 -1.1130229 0.8060528 1.4250163 0.85120416 -0.49278963 -1.9301056 -0.30899695 -2.8057458 -0.45400447 1.0832962 1.9898905 1.3678081 -0.6376158 1.944025 -0.3133508 2.8433034 -1.3587084 -0.94909394 0.083467215 -0.36171994 -1.2453394 0.8645652 -0.100648545 1.2251952 -1.4557093 2.402085 2.5743103 0.6524524 1.2709916 1.373593 1.6268395 0.18223172 1.1933348 0.59058607 -0.7839809 -0.47043103 -0.027158476 -1.3231794 1.3629653 1.1690528 -0.83348995 0.78594995 1.9698486 -0.00915575 0.08970301 -0.25861555 0.79839253 1.9430315 -1.5294032 -0.56972826 -1.9076662 -0.7601149 -1.4593623 0.28101674 -0.089273095 0.8521065 -1.8042156 -2.0477898 -0.53125054 0.18139341 1.2458996 -1.2574816 0.6552045 2.4856124 1.7857202 0.6191572 -0.05573959 -0.43570805 -0.9326719 0.56745124 -0.40398556 1.4330639 0.4137239 0.17570265 -1.6047671 -0.0021561459 1.7347698 -0.12457232 -1.9694887 -2.1156719 -0.5954365 -0.8788834 -1.3444918 1.1586325 0.27658048 0.4708119 -1.1468128 -1.3325903 -0.8091607 -0.07932375 1.9764692 -0.9152546 -0.1533801 0.5820525 1.4244063 1.4227277 1.926611 0.20397398 -2.4311717 -0.9098091 0.2321741 -1.4520837 2.0912845 3.248576 -0.44275454 0.2124832 1.9021667 0.73095685 -2.1939023 1.3861543 2.8075101 0.8329303 0.1282659 -0.5938711 4.554792 0.01977384 -1.2528728 -0.026429698 0.3922945 2.5175543 3.80674 -3.1398373 -0.20088498 1.874056 -0.50305206 0.82193816 0.41409776 0.4843073 -2.9121969 -0.24131662 0.6672612 0.45876712 3.110602 1.5102651 2.2934537 -0.17216733 -2.6953118 0.635127 -0.45346224 -1.9000398 0.88444984 -1.6570897 3.4638598 0.2808768 -1.7136288 1.5505048 0.27160126 2.5342975 0.83654165 -0.5144311 -0.47913367 -0.38256848 3.3615503 3.0855422 -1.18118 -3.1450424 0.9606751 -0.5708831 -2.6986032 1.2369925 0.9161773 -0.5839554 -0.5992702 0.5069647 1.2802745 1.4771425 2.4108496 3.0424411 0.23524895 -0.26179922 -1.119553 0.95943356 1.1682389 1.1047648 -0.17535117 -0.94078094 -1.2022791 0.09134083 1.372143 1.8566232 0.4314592 -0.7066994 0.19965793 0.4239971 1.0789931 1.5892634 0.6844221 -0.52468586 -0.4466662 0.081037134 0.4871817 0.5918159 -2.3902302 -0.7373039 1.5563884 -0.56434876 -0.19133335 0.9538035 -0.7865698 2.103713 -2.9636185 -0.78825736 -0.5429717 1.2643234 -1.4269136 0.9542619 0.4646199 1.4595412 -0.88725805 -0.41776574 1.0214349 -1.0632795 1.514246 -0.24088818 -1.5577153 -0.46090734 0.81017387 -0.21169585 -0.04632625 -0.6852942 2.6516888 -0.43616003 -0.7958686 0.48186237 -0.97557217 0.77708286 2.1062365 1.3964608 -0.6885258 1.4467669 -0.20438683 -1.1026536 1.493152 -2.3158154 0.1878465 0.29987267 0.34661373 -1.7919909 0.73736036 -0.2951541 -0.10868193 0.62421614 1.0279217 0.29027742 2.322857 -1.7345358 0.2679922 0.7404773 0.2416957 1.3861217 2.9764051 1.8870318 0.47066724 -1.392108 -0.6081126 -0.26128352 -1.0307753 -0.025629044 -1.0279667 -0.11684143 2.9990706 -0.89598 -0.119071454 0.053859666 1.9339136 0.5252475 3.19453 -0.28313172 2.6846251 -2.0922544 -0.3480095 -2.76071 -1.0728923 -0.4742251 2.734599 0.7552853	D-glycerate is a glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a D-glyceric acid.
440854	-0.571987 2.829094 -1.6771456 -2.1695385 -1.3517989 -5.343995 0.25023556 2.327468 -1.1759851 0.3740035 1.0565718 -4.632229 0.121820986 -0.6274424 -1.4531088 -1.0577699 -0.66245186 -0.6148002 -6.365036 2.9707224 -3.541534 -4.54343 -1.2021915 -3.6188018 -1.9000463 0.88696194 1.2351745 0.85145867 -1.8509566 -3.1295025 0.06704396 -1.7874247 1.1734525 2.985578 1.7467433 2.6746063 -0.7925764 2.336437 0.14835493 4.244423 -1.9692078 0.42329448 -0.92538965 -0.6198492 -3.9523482 0.98435086 -0.68766683 1.3568056 -1.9994524 2.9130797 2.5798328 1.5510912 -0.16266383 2.0386682 2.1887336 0.90445715 0.6297922 1.1139545 0.13935682 -1.8032026 -0.57250845 -3.379503 3.2605367 4.008215 -2.9767008 2.2951534 2.9129436 1.5400178 -0.31239307 1.0460656 1.8396734 2.892613 -2.802161 -0.14184755 -1.9167497 -0.89341956 -1.7898561 0.622735 0.5894861 3.1955566 -3.4352207 -1.8991292 -0.16961013 2.148597 2.0337 -3.1554384 -0.82409203 2.54535 2.9682598 0.36964285 -0.46707624 -0.7244979 -0.54549766 2.2129507 -0.27563515 1.9725332 0.38565773 -1.0198443 -2.8383768 0.551165 2.2961018 0.6406863 -2.2707317 -2.9309692 -0.36912277 -1.4117726 -2.3042212 1.840348 -1.0394776 0.34476936 -1.0168782 -2.068976 -2.3034503 0.23490804 0.2012575 -0.94518715 1.0445753 2.569013 1.7604811 3.0246298 0.39157945 0.8111129 -3.702339 -1.0069121 0.3370368 -1.5141488 3.915701 4.51385 -1.6031746 -0.91170585 3.8548927 1.3955486 -2.7916405 2.0182266 4.197841 -0.08583176 -1.2476319 -0.010704875 6.5654774 -0.62961686 -0.9569841 0.20293266 -0.058660865 2.7698488 5.5586977 -5.4805565 -2.1538577 2.4428506 -1.5028872 1.0278717 0.9282235 -0.9988585 -3.9648333 1.5477383 0.7876353 1.5982722 4.7274146 2.777935 2.5545044 -0.48952812 -3.469256 0.6938023 -0.67939055 -2.4608285 0.32934302 -2.7749035 6.3707013 1.5805365 -1.4205358 -0.07476708 -0.840915 3.2040343 2.0267322 -0.113980785 -0.8939929 -0.50044096 7.116103 3.8250692 -3.9902785 -5.2868843 2.21978 -2.2510104 -4.9516983 0.82713014 3.5366464 2.2053325 -2.0046778 -0.70200956 2.7807744 2.1472816 3.7109056 3.6690543 2.0064533 -2.8274581 -0.6839705 1.2102306 1.4682688 1.4484863 0.5186618 -1.7667437 -3.0433345 -0.04033804 0.6809057 1.243693 0.16672175 -0.8593712 1.6944269 0.1236609 2.9842572 1.8597951 2.0883265 0.28985444 -0.04476527 0.1463375 1.9494195 0.8622432 -3.4570127 -1.1604526 3.4585807 -0.7006788 -1.5261536 2.0272222 -2.1876526 2.9422007 -5.6354184 0.023929805 -3.1899984 2.312001 -2.7730026 2.963271 0.61958045 3.1221242 -2.2394662 -1.1862437 1.2099137 0.06423876 1.8131744 -0.18152317 -2.1138453 -1.6480422 -0.15796241 0.5599674 0.09695327 0.15194881 1.6181216 -2.214664 -1.3722233 -1.3691059 -2.4118812 0.3962955 3.3821988 1.8718147 -1.7013814 2.3342357 -1.7051481 -0.13297985 2.8904335 -2.834475 0.68458813 1.0999045 0.033162244 -3.3267608 -0.09348495 -0.95610535 0.47173756 0.48656824 3.4477742 0.2021063 2.7358115 -2.36292 -0.589543 0.20811903 0.49432674 2.0600495 3.4379196 0.9355582 -1.4172937 -1.1132408 -0.95786893 -1.284452 -3.1461148 -0.34187412 0.8053967 1.0795412 4.010131 -1.5707191 0.36101606 0.68912315 2.4924412 0.22417894 4.74448 -2.2226374 3.015711 -2.7862062 -1.6099548 -3.6022797 0.28063506 -0.12663656 3.2450652 1.5930408	Erythro-4-hydroxy-L-glutamic acid is a 4-hydroxy-L-glutamic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-glutamic acid. It is a conjugate acid of an erythro-4-hydroxy-L-glutamate(1-).
56835784	0.8146224 12.957772 1.1859068 -4.1334963 2.0171402 -18.805437 -4.478576 7.239483 6.6856327 4.4484124 7.155516 -12.804271 -3.1842277 8.345506 4.1937222 -2.827597 2.5786157 -2.8202496 -22.077635 9.147298 -10.765021 -9.341184 -12.588052 -6.0523963 -10.325602 0.79943943 -0.73331076 7.638519 -0.8524473 -9.646821 3.2916486 0.8221975 3.0398014 7.431473 12.962922 2.8052883 0.088479385 8.350433 4.0458884 -0.3891533 -7.9041147 3.3161168 -4.5014143 -3.1370468 -9.227878 -0.85053337 3.5466957 1.9718674 -0.37301603 8.653889 11.135781 -1.4304984 4.629961 6.7656097 10.366116 -1.943613 0.74477935 0.015545964 -5.1697955 -6.487045 0.69325876 -6.5803986 6.2077045 6.290377 -7.964341 1.7280754 4.3561745 3.3705115 1.1900359 2.4900384 0.73610747 4.370829 -11.385323 1.5455613 -2.2507083 1.0151042 -12.03687 7.9046054 2.6472216 7.1361666 -5.2821603 -6.066588 -0.3101669 7.435874 1.2113566 -2.1156795 7.2348366 4.1886644 8.820535 -6.818581 -3.2696111 -4.5655265 1.7223169 1.665689 -3.338652 0.6758009 6.5154524 -0.8471898 -1.7573397 -1.1418247 4.3339944 0.9243754 -10.277874 -1.4406763 4.5151706 -3.1608176 1.3527821 -0.45460397 1.3749307 9.777241 -7.553812 -2.7004464 -4.6059546 -2.2275841 11.182328 -3.731347 -0.46049452 4.307697 11.194114 7.654057 9.274366 -1.2409183 -16.642723 -0.81311566 9.077595 -11.841749 20.888855 9.641781 -4.220762 8.495747 5.6243105 4.0437846 -12.217242 12.479867 19.683613 1.5977275 3.1452887 -1.857745 16.495033 10.183457 0.33179337 -3.9241629 3.1197758 8.508028 16.789127 -10.478963 -5.0021434 14.769745 -13.565529 0.9908414 9.884795 -0.05741182 -16.84584 2.0157793 -2.104234 2.9491642 13.929667 9.808014 12.976153 -7.1856284 -8.458563 -0.8935129 -12.885405 -5.3485107 3.2161694 -10.163332 24.821062 6.568129 -5.7208314 -1.6110251 2.378909 3.084388 10.625514 -4.5578375 0.97560906 -2.6353571 10.740304 5.1406918 0.1771363 -1.5029058 -0.98455393 -1.3844671 -3.8435717 -1.8469445 10.360102 -0.79919225 -1.5573536 -2.522086 1.0148695 -2.3060668 13.494702 3.1270373 1.9403211 -3.5535955 -3.1940536 2.6676202 0.25039834 -3.258088 -0.7677986 -2.2814255 -1.0358622 -4.0958223 6.442307 10.535524 2.7695312 2.0852132 3.5313795 -3.83629 7.77467 8.70203 4.3887844 2.4275537 -0.95833224 7.1532383 0.35839015 10.409401 -1.1875712 5.3767943 5.026025 -2.5655785 -1.1924683 -12.257706 -5.741749 3.9375997 -8.992675 -6.945236 -3.2147915 -1.7839465 1.1883243 -1.839933 0.026741628 7.4472246 -3.4813926 -0.899026 -0.113904245 2.310299 8.93112 -0.6262092 -3.9767056 -2.9987059 1.3653394 -4.4567494 -4.1589265 -1.1863549 6.550834 -2.5404212 -0.12402227 -5.744277 -3.5325441 -2.7863371 7.788311 5.5563407 2.8385484 1.5717676 0.08337632 7.402536 0.12896645 -12.798158 -2.9616175 -1.3338637 -3.9825134 -5.2912784 -0.959447 3.5179713 0.71607465 -1.8714513 3.0788245 3.7513704 2.9359813 -1.5063518 1.1589625 4.001408 5.2380667 -0.89995664 15.989474 2.2257407 1.9834231 -6.1272097 -1.6291387 2.6233523 0.90035236 -4.346246 -0.77115905 1.7853799 6.451466 -8.4482975 -0.83108157 -4.979011 4.5016665 -4.8568997 8.340784 -3.5606143 10.167476 -6.839598 0.02200389 -9.974126 -3.778988 1.1397861 2.1350627 3.3139448	L-threonylcarbamoyladenylate is a threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
86583376	4.819538 8.704248 3.8619828 -7.3900733 3.754128 -7.3947115 -3.0343812 8.479987 -3.2742348 4.8800297 8.835979 -8.119068 0.54365087 -3.6063318 -1.8750132 -5.514188 -2.209612 6.2877865 -11.624615 0.40839106 -8.819087 -5.5368643 -2.600472 -13.43685 -5.2728148 7.7286973 0.1724742 9.404978 -7.73708 -6.866924 0.49863982 -6.5485783 -2.833375 6.8097177 9.199177 6.091834 -4.170109 16.499155 -2.801466 5.853161 -4.6247034 -8.874564 -2.2214947 -5.167218 -11.50029 0.5264794 -0.45470998 3.8843055 -1.5259778 6.831145 11.510876 2.8893373 7.782145 5.9897776 7.3901134 -9.054172 2.3082583 -2.0145733 -2.51858 -4.3714576 -0.7254619 -12.180579 3.3822072 13.708359 6.111114 0.80478966 1.0512515 -3.858897 6.2858152 -0.5738766 -0.40243807 0.33717072 -6.9511237 6.727702 -3.1630359 1.6818877 -4.724271 7.159392 1.610952 3.747228 -7.7190323 -3.5329833 0.41962612 5.676969 1.3781358 -1.2763934 7.708379 7.064457 14.907737 -5.1948576 1.8833916 6.9240637 5.69504 -1.94423 -2.31047 -0.30831024 5.0600266 -1.7684791 7.5511513 7.229091 7.7048306 6.768627 -6.1770535 -2.1272292 -10.272782 3.1308672 2.866002 -1.0143993 4.2204633 11.475979 -6.3944373 2.8029869 -9.685904 0.08521679 5.244153 1.1155288 -2.9644423 1.7536383 7.6034923 8.447472 14.473374 3.4275188 -12.345016 -1.2566013 4.986015 -17.867683 10.992436 13.045674 2.326794 9.025123 12.8062935 -6.218338 -5.7107024 6.6662717 9.606188 -1.4891735 6.1731567 3.8104618 16.857414 0.94830644 -6.991851 0.078395426 -0.8553773 6.5253034 14.838571 -17.121212 -2.7008543 15.574167 -10.518746 2.9118001 5.89644 2.6680636 -9.652549 0.930928 -5.179951 5.7341437 9.452083 14.572184 17.581055 -1.4202721 -12.435559 2.2682521 -8.954195 -8.298492 10.080915 -1.4005859 9.3995695 9.423005 -9.370318 9.357344 7.605598 11.981612 -0.4430948 -1.4658997 -3.3163917 -2.546047 17.841364 6.827743 -10.071025 -15.1753235 1.0774752 2.5113416 -6.0546365 0.6530164 7.3516455 4.537654 -0.75891036 1.4273095 6.366539 9.1037035 3.334755 16.825392 -3.2359064 -0.08309726 -3.0108418 1.1477762 1.3511147 7.251332 3.3825352 2.1195645 -11.360988 -2.211465 5.117924 6.9589496 3.1171312 -6.3704486 0.29856867 1.0717205 0.7679127 4.467921 -4.9192905 -2.7707484 4.1586566 -9.529921 -2.6626785 0.0906328 -7.4664326 -0.56065094 13.14313 -3.2430735 -4.072094 5.82181 -5.7095585 5.9309006 -20.142801 -0.38857543 -6.0343895 0.69441235 -6.929491 7.328438 -0.075974986 4.783218 -6.0370235 -6.093662 2.1904542 -0.035486273 15.140329 -0.384977 -5.1931796 1.1454012 1.8956783 -1.7317163 4.4676013 -5.529923 7.2280498 2.3759387 1.111801 -1.8508457 -3.194703 8.461845 6.505598 -0.27598268 0.5183309 1.1247439 1.4580102 -2.486605 5.450502 -12.282464 -6.0731378 -3.6778154 3.578493 -5.7856083 1.0237495 -6.6179457 9.423516 -1.5733584 -0.04645419 -6.2610264 8.812895 -4.6735325 -5.138148 -1.5154185 3.4918287 -0.51924247 5.9894123 13.402185 -3.9388921 -9.687505 7.254724 -2.0627947 -1.9689323 -3.8704538 -6.605672 -3.1905015 12.029246 1.7182721 2.2681365 -2.3604608 7.308736 4.3185205 10.575188 2.55236 8.252727 -2.8181496 5.9440413 -9.20447 1.8467207 0.18342414 5.6218657 7.3110495	1-heptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine.
45479433	-3.1870334 8.121598 -2.753392 -1.3244416 1.145974 -10.422052 -6.0547166 3.7235785 -2.6078453 -0.77410203 3.7885232 -3.8466845 2.943295 8.556336 4.9364934 -3.2523038 3.809763 3.9947386 -10.212067 7.4086733 -5.8480835 -4.273993 0.075752586 -8.367928 -0.014684677 -2.8553884 -0.6761409 7.575918 -3.3342843 -6.1611104 -6.122618 -3.314251 4.589253 2.8536687 2.0813282 7.0193644 2.980601 4.650604 0.50710803 3.315296 -0.470055 2.1400208 1.1107172 -5.9539347 -0.57338214 -2.3523545 9.183072 -3.170441 -0.8268599 2.1094453 9.581534 -0.09755586 5.327055 6.701174 -2.3130627 -4.274651 -3.9811633 -9.323983 -7.472351 0.41552347 -3.6242306 2.2176483 -2.2986863 0.56976634 -4.7231593 5.448103 -3.746954 2.5019076 -2.4971344 2.7258973 2.2726812 5.282615 -3.5970573 -4.5052166 -4.738486 -1.9768658 -8.368079 5.7408137 7.8207474 14.209797 3.2849069 -4.5024548 1.5821699 2.7365053 -4.6158323 -0.5782494 2.8949404 -2.6700933 4.331129 -0.85618895 -3.8314645 -3.2327836 -3.1401424 2.7062123 -0.5244258 2.9742217 -1.6203126 -0.8208516 -11.013071 -1.1774257 -3.2705932 -6.9505086 -8.501998 -5.005185 6.2578125 -1.740886 3.2637835 -7.917212 -0.67308176 1.8099608 0.72532696 -8.670235 -6.4574637 -1.8561459 11.178705 -6.586993 8.252971 -0.27198145 3.663809 9.106979 5.6685305 -3.5584142 -9.743321 -2.0059726 11.9044895 -7.7242675 8.173156 5.7452874 2.1926272 3.4284425 10.477176 -1.2074884 -13.012537 3.7515945 11.832299 6.193557 -2.524731 -11.345259 4.3425236 12.409096 -4.6185975 -2.7157543 -0.69143426 8.086938 13.984436 -6.023583 -0.6974163 1.1732695 -7.8407855 4.3494616 10.473626 -2.3049755 -21.001503 0.47684085 0.10253078 -3.0510921 8.139686 -2.5540123 0.07477164 -11.423644 -1.6664089 3.5402446 -4.5372586 -5.1639876 7.1657715 -10.563303 10.992491 4.0204186 -4.040996 -3.7022815 -5.147795 -3.190933 8.319031 -3.195928 5.878953 -4.8762207 2.6340246 1.0448024 -1.012829 -0.5524218 13.812282 -2.287482 -4.8349943 -2.9515874 5.8608217 -6.3613358 -13.082756 7.4531903 -1.7563007 -0.17952888 13.866687 -0.17366916 -0.707001 -1.8243812 -11.649808 -1.0817605 8.215051 -2.7519221 -3.0999322 -4.0263367 1.074088 -15.134317 4.647348 3.5295873 -0.9358388 3.2656736 3.6755881 -2.602827 9.741214 5.3763323 -2.111006 12.773603 1.830454 0.7669697 12.189988 0.24312347 -3.9353025 2.6019995 -2.520249 -3.0856876 2.9766428 -9.932065 -7.0456557 -4.580756 -12.455198 -0.9585409 7.5970316 -6.4919763 3.810251 -6.32261 0.77012974 10.576667 3.6271 -2.7931352 -2.4777846 -2.1324296 -0.3840103 -1.8155363 3.3441076 -0.38309988 4.29114 -9.139768 -7.756588 -1.7375845 0.5855176 -7.330252 5.3491955 3.834795 -3.7224817 4.118628 5.3589344 7.7822514 2.9833636 -1.179208 -7.176152 0.91987526 6.4031205 -10.068244 4.3205643 -8.785807 0.02775909 -4.6652718 -9.725786 2.2884784 -10.833977 0.44524342 -1.0866604 2.3198457 2.3177624 3.0024767 3.693484 0.31788963 3.9676895 16.50227 12.562668 -5.718538 8.98923 5.7720866 -1.6603067 -4.5097923 -9.052001 -10.871776 -8.399629 8.154201 4.887348 -7.447924 5.6160045 -0.27687562 7.035868 -3.7793226 4.7852216 3.052337 9.05155 -4.380377 2.9303107 -3.3278809 1.4172376 0.72960824 3.6437654 6.414672	Chromopyrrolate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of chromopyrrolic acid; major microspecies at pH 7.3. It is a conjugate base of a chromopyrrolic acid.
24480	-0.11683495 0.58596665 -1.1832039 0.5679985 -1.8012333 1.4478817 0.5817782 -0.50230354 -0.49640962 -0.69598913 1.2899287 0.15824777 0.8032526 -0.87584114 0.723298 -0.18568295 -0.18110988 -0.8571634 -1.660139 1.5723252 -1.446258 -0.28992736 -0.11199302 -0.20061743 -1.4341006 0.1913987 -1.0968113 0.6352874 1.2617388 -1.6689405 -1.4116801 -0.49040028 1.4460019 1.4692719 0.82855153 0.112654105 0.8095014 -0.5404925 1.9433194 -0.43289727 -1.0030843 -0.9211839 0.92539704 -1.0307186 -0.58261037 -0.22585605 1.3036615 -1.6322364 -1.0118432 -0.40985566 0.7843098 0.09365161 0.680259 0.40447223 1.319011 1.8774815 -1.123727 -0.9908767 -0.4483748 0.31902105 0.07074132 0.5648298 0.16579565 1.2720506 -1.1831253 1.2785279 0.6945213 0.23088802 -0.105744936 0.006490946 -0.2142871 2.0207832 -0.21778178 -0.80391115 -0.522272 0.70237416 0.15872614 0.9983479 0.2703791 0.91905236 -0.052001595 -0.21606414 0.6733657 0.66068184 0.14092758 -0.9637086 -0.19662018 -0.677171 1.4703667 -0.20707873 0.3447802 -1.2168267 0.32031333 0.13601413 -0.23193175 0.98341537 0.29703724 -0.43457085 -1.0050648 -0.021647822 1.4155258 -0.22233725 -0.4167348 -0.5676614 0.5424962 -0.18871176 0.7016601 0.4358962 -0.59045184 0.9450135 0.14414553 0.005354166 -0.13716193 -0.3199087 -1.2550256 0.8941641 0.0074332505 -0.027482241 -0.08896992 -0.008909404 -0.9595579 -1.0909691 -0.44652995 0.26609823 -0.8765092 -0.28968 -0.29712504 0.42649895 0.41036564 -0.0738325 1.0308492 -1.6895307 -1.6604639 1.1754065 0.7505208 0.16278556 0.8163221 -0.6534896 0.97118855 -0.4426216 0.89937025 1.5330658 0.11535926 -0.014350884 1.0155505 -1.0584785 -1.5631795 1.2484572 0.34626037 -0.34354076 0.25185472 -0.3773166 -0.0030930191 0.1575056 -0.065463245 0.7429061 1.2071459 0.027234316 -1.7851188 -0.66378754 0.45305374 -0.36023375 -0.65098095 1.3410136 -0.37544388 -1.9485044 2.3813858 0.9878588 -0.9899941 0.8289856 -0.9780098 -0.4512134 0.15228818 0.083946526 0.97353655 -0.8531462 0.15900327 -1.1970681 0.043228716 -0.25050795 0.2550242 0.42652464 -0.32807043 -0.3401073 -0.30257046 1.2797441 -1.7660041 1.2084458 -0.2779708 -0.108928084 1.1502929 1.4119503 0.38254794 -0.4225621 0.52746975 0.033189707 1.3286414 -0.70957756 0.5326855 -0.038354263 0.8642044 -0.76691896 1.6222489 0.2804427 0.362663 -0.32751924 -0.82343686 -0.8035407 -0.74334115 0.08096659 -0.6109454 1.1299417 1.3639826 -0.17826982 2.150124 -0.07021031 -1.0482087 1.043972 0.04860398 2.2668154 2.1607687 -1.9118047 0.29256976 -0.34749532 -0.64428115 0.23551399 -0.24435264 -2.0689955 0.839898 0.25908375 1.6357498 1.2595466 0.85087514 0.66558367 0.443816 -0.14126317 -0.17473136 1.1195368 -0.064365864 1.2045894 -0.057535492 -2.2553723 -0.42039126 1.3597605 -1.9458158 -0.6270603 1.3037176 -0.36963838 -2.2765284 -1.3079125 -0.24286194 -0.13735464 2.1133988 0.37210214 0.05192665 0.3310553 0.07760915 0.41372976 -0.103818804 -0.6695703 -0.58871627 1.112006 -0.5858767 0.5150913 -0.461631 -1.1969855 0.03956098 -0.7320734 1.1185793 0.058023427 -1.0893623 -0.2383568 0.17113584 0.80601 1.1336393 -2.045236 0.4210189 1.0561607 -0.1881116 -1.1450888 -0.49777067 -0.81902975 -0.8384012 0.8645996 1.0129752 -0.24478102 -0.89778686 0.505766 -0.3910804 0.098460406 0.24187939 0.10008299 -0.46929327 -1.082677 1.8101989 1.1987082 0.5034822 1.0765254 -0.39814582 -0.5953826	Manganese(II) chloride is an inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure. It has a role as a nutraceutical. It is a manganese coordination entity and an inorganic chloride.
71768077	-2.217071 10.513028 -6.615405 1.6637651 -3.346379 -8.955066 -9.4524555 1.0222092 2.7307503 8.872718 0.110576615 -4.4286995 0.13412437 19.530512 5.3524804 0.6264249 12.129898 0.5947572 -17.308035 8.751626 -7.9754596 -13.444703 -7.190384 -3.7983441 -5.1608615 1.3838729 -0.93274236 13.124305 -0.63557136 -7.4328594 -1.7161245 -4.0005503 2.610477 7.5500693 10.932431 1.2017812 0.2912862 6.305784 -7.7596517 -0.031435214 -3.584333 4.338713 10.4777975 -6.6080503 -3.099796 -10.050357 5.073853 0.15616903 -1.2763627 9.103727 11.39701 -4.842742 10.08031 1.8709996 2.374064 1.8057679 -5.148565 -1.2196492 -5.314863 0.7433711 3.1775203 -1.253402 -4.835268 9.08309 -3.6916718 0.33405808 0.85981405 10.274483 0.5247886 -3.5187695 -3.159943 7.862127 -7.807981 -3.8722448 3.4079812 -6.222117 -7.26988 12.569113 9.2367935 12.558691 0.3403567 -2.8989275 5.1692867 7.6358023 -1.5167155 -4.05911 9.491043 -6.7612925 14.284492 -7.082777 -0.49482942 -0.6707366 -1.9159992 2.3360763 -5.0911245 5.409307 -0.035184693 4.562757 -8.8057375 -4.4317937 -1.0786388 -10.595861 -14.600132 -1.079516 15.406837 1.6273202 2.3641284 -9.78088 -3.0689054 6.0986032 -6.2919164 -4.6211467 -2.4635313 -3.9107988 13.994139 -9.571731 6.6307983 -1.6807618 7.84916 10.229737 4.447101 -0.9700214 -11.50671 -4.3131433 14.584125 -16.240532 14.49931 3.7275264 -2.0114007 12.359786 11.84595 1.356581 -14.878164 5.673821 20.717081 6.369687 4.033571 -2.4542928 8.109601 17.45789 -5.817108 -2.3938003 -1.824662 7.374054 12.9580555 -4.3915415 -5.081723 5.854298 -14.455851 2.0743506 6.078678 -3.2678804 -24.242222 4.2077274 0.49749395 -4.9099965 14.497755 2.6333773 5.5502906 -12.669216 -5.0426583 4.769444 -9.534611 -5.1710544 0.5131084 -5.1301255 14.955169 5.651809 -10.275002 -7.5174623 -2.723018 5.345453 7.536894 -1.9982635 0.91940725 -8.455941 1.8253646 7.737416 -2.193249 5.1511707 4.7367425 2.3505569 -8.490028 -4.7004714 7.715464 -9.469482 -11.08239 6.523873 2.631885 -0.24792947 13.330087 4.23688 1.2741435 -1.7561942 -3.6991363 1.5219288 9.288371 -1.2663691 -0.6582554 3.1309004 3.6161048 -15.343134 7.3023515 9.91534 1.8968134 4.2816577 4.2312427 -6.1553407 7.697237 7.430991 2.9171116 9.631823 1.0777485 -5.0291247 5.771488 3.156179 -3.2390673 1.7735395 -2.5815496 -6.718949 4.374436 -14.003022 -4.5026345 0.051454864 -10.476512 -9.688421 -0.043878973 -3.9459262 2.8834722 -3.7295725 2.507784 6.598974 9.141069 -3.3913445 -3.0394223 -0.01708743 4.71821 -0.44179153 0.40956542 -6.933431 -3.3197618 -8.055986 -8.639312 1.0107648 -1.9135596 -6.200414 3.245461 1.9229867 -3.811584 -4.872793 7.0922804 7.7629232 -3.8099337 4.83746 -1.9136908 6.1875396 9.598827 -11.70985 1.1477741 -1.4966486 -8.964302 -1.2896023 -12.609279 -0.70069164 -14.490414 -3.847095 2.531168 -0.910639 2.8338037 3.4302952 2.5588357 -3.0548449 -4.3052754 12.209406 10.169627 -6.390147 4.893665 5.9243445 -0.009767294 -6.684877 -15.0234785 -10.727431 -6.9479795 8.420462 5.5759983 -12.686311 -6.7239404 0.258481 11.432793 3.3276856 -2.7063196 -3.0105834 18.8556 0.26914185 -1.5047934 -12.17742 7.4120555 -4.8914304 -0.42838344 9.566443	Chaetoglobosin Fex is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
71581030	-2.7361681 24.326286 2.4988053 -22.485985 -7.5905156 -48.873257 -1.8391474 12.482318 16.488735 28.706537 16.86597 -22.227983 -3.875403 22.332668 20.438194 -23.216354 23.474567 -14.758478 -79.91983 10.363785 -12.039092 -44.60469 -34.84617 -32.624805 -29.884638 1.8510916 11.89536 53.86125 -10.150074 -28.624723 0.6229237 -3.7034862 12.397913 24.233446 60.281868 11.586062 -10.183285 34.56633 4.6714573 -1.174451 -9.117443 1.1285743 -6.003374 -18.349276 -29.169464 8.690983 -1.2267374 18.661377 -4.7817802 53.727943 35.22374 -16.605093 42.216763 25.838615 47.447815 -9.054995 -16.315453 12.643004 -13.296589 -22.820864 21.81335 -31.084158 6.551136 40.80641 -23.547758 9.862852 16.41139 -1.3358892 21.543222 -15.609183 13.993003 20.816017 -53.541077 16.90202 -7.7334466 -10.29838 -54.05138 30.536982 9.262826 -6.109289 -36.232716 -14.311725 -18.477621 16.61084 15.272692 -4.8875923 23.924131 -0.091149 34.6102 -14.35756 -6.75061 8.992246 24.238564 10.56439 -6.7457128 -10.834988 34.583725 4.7998686 13.526277 -11.259168 30.860811 -1.4653002 -46.97732 -12.491217 5.063718 19.609644 -4.6762476 -3.4466 18.877365 25.517849 -27.086756 18.546894 -20.988113 -7.231451 23.574598 -28.842165 -20.687819 18.885767 35.942783 45.681175 43.005585 11.732873 -5.6146235 4.1255665 19.157047 -79.65113 58.349438 40.200993 -30.125082 40.762676 15.973986 3.462202 -50.746674 50.949303 68.171455 2.3966045 10.512213 1.8337483 78.602356 52.08109 -34.16036 -0.57084024 2.671832 27.579185 61.462227 -74.32396 -22.071835 45.853687 -63.24448 10.358127 5.676631 8.241775 -59.813393 24.615866 9.2468405 7.6101427 54.291866 53.76939 81.7709 -25.840666 -74.04424 12.294593 -28.84885 -23.122313 20.426834 -8.938778 63.210526 41.94296 -42.317505 5.8311605 28.88034 50.489597 14.195506 4.838415 -22.644386 -9.202873 59.13605 48.110176 -19.179653 -19.201828 -22.152622 5.654809 -38.749504 -1.6075032 25.316322 0.7865172 -5.185572 -15.052713 8.477586 3.3740902 15.384411 45.1146 17.506018 2.5662272 4.5186615 19.603203 22.3093 2.7348876 7.934488 16.7809 -3.9789922 -2.802778 25.762978 42.94431 9.484591 -6.9564233 1.4887276 -7.895015 7.583651 20.495966 -11.580727 3.5942693 -14.649359 -31.019325 -0.39763337 10.91043 2.702692 -1.0266317 33.196407 -16.442614 -7.46109 21.19704 -19.671934 31.305765 -40.835594 -5.23198 -30.649727 14.158962 8.0768175 17.70147 2.9815512 12.86297 -7.042967 -13.227377 3.5501473 6.6360908 33.999416 -17.371212 -41.081585 -33.89659 -9.429659 8.70034 0.18111047 -16.660048 13.39135 13.653132 2.208383 -15.757893 -13.68703 16.93243 15.992716 4.367379 -10.07537 15.128114 17.736946 10.580733 13.422229 -47.330936 -21.129606 1.35636 -19.474243 -39.64352 -6.6876993 -3.7385607 8.35336 8.430856 25.223547 19.859953 32.767967 -12.732613 -10.380066 -4.689013 15.731753 6.6395116 33.702805 48.243717 -7.042064 -14.747478 25.887642 14.026602 -23.902939 17.255625 -13.22755 -4.1710234 36.315887 -23.635962 -14.515518 -14.262825 51.26854 24.740824 31.67249 -5.389491 48.517365 1.7969129 8.209868 -45.94707 -1.9572264 5.125603 24.711147 14.26713	Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol is a polyprenyl phospho oligosaccharide that consists of the pentasaccharide alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
54675784	0.48814148 2.9092555 -0.29218566 -1.4433569 -3.4955533 -6.514797 -1.8602873 0.7370685 -2.3293633 3.8367374 2.8478768 -2.903712 2.8647332 -0.7300701 1.3669916 -2.3536386 2.8602185 -0.52579767 -5.5724 2.391456 -0.17458442 -3.7284288 -1.3077449 -5.604763 -3.0445554 -0.030099362 3.423786 5.848259 -2.1204476 -4.641653 -2.7749496 -0.2616159 0.90150374 3.7208707 3.8767703 3.7735422 0.69182867 1.8406361 2.3620672 4.142906 -0.94063216 1.7185692 0.7160561 -0.8580243 -2.3918688 1.6094844 -0.40306276 0.12665474 -1.3118707 0.31568804 4.1437106 0.68871653 0.568716 2.846093 2.4036973 1.4118634 -1.1552268 0.6454164 0.82761025 -2.1862166 2.28873 -2.4970148 0.08799712 3.5775464 -3.9719265 3.0586972 2.1615548 0.6590407 2.2824485 -0.5440502 4.636043 3.4458241 -6.02891 -0.8103621 -2.605757 -2.2504282 -5.220352 1.2490469 1.2146919 2.5393682 -2.4254427 -2.2457652 -0.80974895 3.63222 1.754053 -2.752994 -3.0308113 0.34511572 1.1480339 0.4972805 -0.22697872 -0.010287985 1.8458118 3.7169583 -0.8363435 -0.07727133 1.5230855 -2.7654476 -2.87387 -1.280871 3.1777759 -1.8981793 -3.412186 -2.4597151 -1.1063173 0.45270172 -3.0799952 0.43324125 0.28942215 2.4992304 0.9617466 0.39162782 -4.1673 -2.846368 -0.22620893 -2.000853 0.27493966 4.2074533 1.5796847 4.3578534 1.2135643 -0.60925764 2.0764365 -0.9430637 0.30267775 -2.5067725 4.46039 3.6208906 -2.261591 2.0177753 1.1995851 0.8777617 -5.483138 2.743985 4.2896514 0.3985076 -1.2706578 -0.46939376 8.567401 2.5139241 -1.2169861 0.256998 -0.4760729 3.519003 4.9478216 -8.8643 -3.3564422 2.039689 -1.1955487 0.7355548 -1.5421801 -1.1001444 -4.350183 2.0139966 3.3831983 -0.16333607 3.6559725 2.9674017 4.881079 -1.4133394 -5.8354974 2.3533428 0.86681527 -2.4622014 -0.33272278 -1.8128414 5.893896 4.6100774 -3.9685829 -0.21154433 0.061958075 3.890884 1.6675677 1.7038454 -1.1168667 -0.18919215 5.65855 4.4800887 -1.2225231 -2.3927925 2.3236365 -2.4099765 -5.803273 0.16873357 1.1372684 0.7792488 -5.424394 0.10763493 0.4431573 -0.15271828 3.9031844 3.5217288 3.324601 -1.6788384 0.33837453 2.5250483 5.751049 -0.38973475 2.2090201 0.24253595 -2.0361075 0.8011364 0.15675181 3.398161 -2.2613394 -1.6909208 3.5158107 -1.4934628 3.6282117 1.1485298 0.65838647 2.0379536 1.5255021 -1.8801315 5.2025914 -0.52114266 -1.8723232 -2.7831633 4.169409 0.70325863 -0.2412284 3.6966736 -3.8294163 2.7729926 -4.4735384 1.8070393 -1.7085035 3.8754559 -0.64088285 2.8571212 0.5590074 2.7147224 -2.181522 -1.5537376 0.5735769 -0.3384655 0.17438526 -2.360848 -4.760671 -3.103248 -0.59504044 1.7996482 -1.0569974 -0.7629161 -0.22154607 -1.7786027 -1.6426591 -0.14476904 -3.2443624 0.27107003 3.4610794 1.2405531 -1.5538403 1.5928786 -0.3318155 -0.9505049 2.2351575 -0.58379686 0.078803495 -1.0806375 -0.4949611 -4.568922 -1.5771328 -1.9645833 -2.0780184 1.8317947 3.9790776 0.85394186 1.7411087 -2.5951607 -2.3135011 0.74537855 2.1908445 3.439656 -0.46824944 1.1402103 -2.2815406 0.6442849 -0.8301723 -0.14653338 -4.147732 4.2684746 1.6809965 -1.8633654 -0.084176615 -0.9073127 0.25523874 0.93343866 1.6525449 1.9039435 5.280667 -1.1832566 1.1178176 -0.62883824 -1.7286795 -2.6986158 0.24819095 0.6946912 5.0447035 2.2015278	2-hydroxy-5-methyl-cis,cis-muconic acid is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. It is an enol and a polyunsaturated dicarboxylic acid. It derives from a cis,cis-muconic acid.
51040466	4.035258 10.239058 -2.1848016 -7.3103085 -13.2445 -16.110346 -11.162677 -3.0409524 4.0732217 12.147961 14.873628 -8.793605 2.3622975 10.18956 4.320827 -4.3148613 16.884739 -3.9866836 -21.961306 6.254444 2.497736 -19.61404 -10.170593 -3.5092015 -13.224581 -5.2812085 3.9484496 25.186775 -2.6848927 -13.75456 1.8654519 -5.4008865 -4.3691964 11.420198 16.366322 2.078567 -2.16916 11.926917 1.2753502 -0.44340318 -3.8299472 14.826487 12.281037 -13.034061 -3.4260938 -13.451243 0.13697729 -0.60007477 -0.8663111 12.233464 18.136068 -9.13056 9.171982 5.916597 8.440004 7.943948 -7.400297 2.5898347 -5.2275577 -2.6672819 7.552741 -9.678727 -6.2336392 23.433311 -9.754892 3.4690216 12.071363 3.662093 10.968352 -0.26866758 -5.133647 7.2303386 -16.965288 2.390461 1.2979938 -4.8209314 -20.141514 21.098396 6.7918434 14.205016 -7.9190073 -5.5615273 -0.83707 14.08753 4.5751867 -9.187776 3.1323218 -6.883098 21.223484 -6.0954957 -0.35309213 -1.1126472 -1.1776874 8.642076 -5.6939473 4.5776167 11.433096 5.315028 -2.8811831 -9.287803 5.518796 -17.298306 -15.144739 -4.1799865 5.2645683 8.407525 -5.8556237 -22.588182 -2.46982 12.295872 -7.410499 2.1596346 -8.370778 -5.373211 14.2091255 -5.8610497 0.28284565 4.023916 7.5776067 12.651666 3.1034636 0.7184726 -0.9389776 -5.525709 12.605225 -24.69033 21.274101 8.508266 -1.658872 16.252527 6.689489 1.5673254 -18.938225 15.639084 19.515368 6.554735 2.4502459 3.6955793 20.877285 18.799488 -7.5034437 -3.1866913 -7.792721 5.7074637 14.523032 -23.66376 -6.966788 9.309385 -11.924669 -3.42208 -3.4844267 1.0491543 -20.90367 6.73585 10.02321 -1.8663926 9.981488 10.553005 17.679558 -13.572927 -18.926706 7.1792603 -4.1144476 -10.631853 -7.743934 -0.75647753 25.012482 16.035082 -24.383596 -3.6716154 6.6660624 18.885489 5.2096243 9.522172 -8.04265 -7.7543535 9.656048 20.337502 -5.0275636 -1.2325009 -2.865924 3.2817447 -20.549364 -2.5238762 2.1799207 -2.1576667 -16.992264 8.167401 3.7480593 2.8184648 10.636291 8.786629 8.24279 -4.849228 7.279337 -2.8652642 23.373344 0.3711956 2.5262098 8.099014 -5.5051208 -2.93405 5.2096314 19.871965 3.1508355 2.7471507 11.191368 2.792307 9.72891 11.989424 0.26884696 -3.346078 -3.2010324 -16.914318 5.0205936 7.0599713 -2.751205 -2.7447376 7.7727675 7.7555656 5.1841598 -4.690337 -11.43976 5.0471745 -8.998744 -4.931048 1.0010507 6.5238404 1.4744482 9.844705 8.775473 10.016726 2.101393 -7.741848 2.0526905 6.762605 3.4207346 -2.9181113 -11.903992 -14.096175 -4.045441 5.6839304 -8.799154 1.1340595 -6.302575 -7.8554134 -1.9191171 5.4444585 -9.169394 -7.0213823 6.270977 4.8267193 -8.8936 -2.2360592 -0.56831896 10.064308 1.9884144 -5.765399 3.101356 0.28581965 -7.0460014 -5.990958 -4.585291 -2.5682166 -8.108406 -0.66531783 -3.9763076 2.880924 6.495358 -3.7128968 -0.70840883 -10.336893 0.9382159 19.315365 9.913166 -3.0880544 -4.4019146 4.3013964 0.3111391 -2.8035266 -26.435358 -0.76073545 -5.256716 7.530116 3.446205 -7.9638324 -4.9738784 -2.6739411 16.631672 4.370591 14.142812 -0.68124855 23.27096 1.5828876 -4.3659563 -24.984846 4.452655 -4.5936904 3.398129 17.052332	15-acetyltrichagmalin E is a limonoid that is the 15-acetyl derivative of trichagmalin E. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid and a trichagmalin E.
24868421	1.5315208 8.995272 2.1855338 -3.4133792 -3.7920144 -16.11381 -3.0922303 0.59129626 7.6990285 5.9342914 4.7979255 -5.6593056 -5.2188277 8.371511 4.293628 -1.4403555 10.516753 -3.0328584 -19.225805 8.511652 -3.7377896 -13.600235 -9.220613 -3.7031906 -6.548912 -0.029805332 1.0360521 10.018786 0.77656025 -8.167005 1.0453019 -3.5644627 1.4085658 7.879635 12.234236 1.6312543 -1.2617407 8.305092 -0.80359834 -0.88558763 -9.96442 6.300017 6.1865296 -4.132108 -2.969339 -1.6024904 1.1837556 2.6996386 -3.8043334 11.849716 10.759844 -4.103504 7.1266375 2.190569 5.9714994 3.3830998 -4.8270583 5.2698965 -4.3830404 -0.19449018 6.6520376 -5.7918615 -2.3675425 10.159147 -4.8518176 -0.6173554 3.7970433 3.634285 0.039814696 -3.6385906 -2.6092262 3.2031152 -8.730666 3.4046438 1.9262258 -4.7360168 -10.490301 12.470497 2.819872 7.497768 -3.9072092 -6.7034554 -2.1406667 5.102681 0.9987289 -4.6889524 6.8012195 -0.86642706 10.467844 -3.0794885 2.4113722 -3.1847236 -1.8617387 2.5509512 -1.6561656 0.8641147 5.9417186 2.0726042 -5.9294295 -4.3788395 3.5823836 -4.770369 -11.72681 -1.7044889 8.352077 5.494473 -1.548948 -5.810354 -0.6250348 6.2273793 -6.3280787 2.2960913 2.9495547 -2.716688 14.791494 -7.6112795 -0.85859704 2.6613715 7.716673 8.338192 5.2636776 0.83903426 -9.806941 -3.7679062 9.960738 -16.73584 11.360103 8.26429 -5.758307 8.5012455 2.0777571 3.4294643 -13.69137 11.175155 18.80965 5.7610455 3.0042083 -2.6201396 11.469682 12.954164 -6.0717134 0.3226031 1.7958827 3.565691 16.595037 -9.900548 -8.713699 10.565767 -9.430885 1.0045997 7.0694857 0.8180673 -12.248466 3.194554 1.8102003 3.4960606 12.521358 6.252804 12.5107 -7.7682085 -11.834336 0.18177588 -7.2570124 -2.3304057 0.21456443 -2.6608331 25.2729 7.177127 -13.128212 -3.6601233 5.1395864 7.8693147 8.132484 -1.2218527 -1.9654797 -1.7696027 9.952438 8.864864 -5.427096 1.2240837 -3.7456331 1.8776584 -12.599885 0.00156755 3.00943 -0.16711111 -3.8601925 -0.4652077 1.2357056 -0.29027182 8.988293 4.092275 2.1496542 0.17337063 0.495069 2.8649676 8.406523 1.3616223 1.4701345 2.2658257 0.18671954 -3.1376967 3.7963767 11.894324 5.1296606 1.2531472 3.9353793 -1.2623507 4.6463284 8.313864 0.99540955 1.7861348 -5.22292 -5.4666643 1.0890577 4.52567 -3.0344408 -0.21032053 3.861019 -2.0943246 2.0336347 -6.348995 -5.152803 4.80395 -6.706251 -7.0789704 -2.638161 2.3345594 4.60148 2.6584444 3.7945611 6.895677 3.6484797 -0.45912093 -2.7576363 1.7129827 5.3260956 -0.11527942 -9.062934 -8.752813 -3.418774 -2.3152108 -6.1697464 2.1565309 1.2202123 -2.730802 1.5914613 -0.48015746 -5.1168847 -1.8419822 5.153712 4.827224 -4.0101495 1.182931 2.0710502 7.1966667 2.6257222 -9.759477 -1.931305 -0.42500764 -7.6136303 -4.266082 -1.7665693 1.538242 -2.454754 -5.7785463 2.8622699 2.0298886 6.3846703 -0.99373084 3.010835 -1.0577891 -0.37323096 8.427403 15.026778 6.643078 -0.41978833 0.21761174 0.46997356 1.6205709 -6.527051 -6.315692 -3.0126212 3.8068027 5.849762 -6.4450097 -4.360665 -3.4374094 11.220324 2.9444053 5.837454 -3.2828217 18.16891 0.15783454 1.7976544 -13.877507 2.41574 -4.139098 6.4990134 8.499733	Albiflorin is a monoterpene glycoside with formula C23H28O11, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite and a neuroprotective agent. It is a benzoate ester, a gamma-lactone, a beta-D-glucoside, a monoterpene glycoside, a secondary alcohol and a bridged compound.
5283756	9.502999 9.880334 -2.0105472 -2.471867 -7.6860685 -6.069845 -6.271436 1.372121 -2.5981293 12.310472 7.5647264 -8.0405245 0.11819959 15.191444 1.965675 0.044634715 14.748084 -1.6529384 -10.901329 5.8032055 -9.535899 -7.6734695 -7.888652 -7.2079 -11.1587305 2.193946 4.4888816 19.650335 -1.9164412 -4.433942 0.58482414 1.9032227 -1.4549081 9.151409 15.073477 0.745924 0.7760182 2.134096 -6.1191545 1.5153347 -4.610548 -1.9630163 11.235343 -1.7933002 -4.6123395 -3.0812385 4.356537 -1.3959755 -2.1227942 4.988388 8.075373 -1.5333656 6.3405128 0.8312005 3.1117902 7.3841276 0.5126078 5.126027 0.59677666 -1.858256 6.420681 -9.463062 -2.563121 12.862945 -0.6858093 -1.2826219 3.7624612 3.7911212 2.5295982 -5.7049694 -0.9548283 4.5877376 -7.195467 -0.3186825 3.8553817 -3.7927856 -5.5092287 13.515197 6.560876 4.0498595 -4.46199 -1.2012386 0.7809241 10.062875 3.4516785 -7.072607 4.7186017 -4.6440067 17.016237 -7.0376763 3.506888 -3.0849771 -1.6555885 2.2392411 -3.8526678 5.636156 -0.6400998 2.5612125 -4.0252523 0.66593844 4.166507 -6.889612 -8.954416 0.1449256 5.4285874 5.0872407 -9.564553 0.5620814 -1.173808 8.694374 -9.5730715 1.0181828 -0.32649627 -4.1223736 3.9407637 -6.9571433 -4.7901015 -0.7796491 9.311575 10.460632 4.070674 3.2059913 -3.5746665 -2.4435363 5.106723 -11.857895 10.772172 6.3893003 -5.3308787 9.793792 5.2403584 -0.6847913 -12.175843 1.3088288 10.912152 0.017391339 4.186475 4.722825 10.144053 6.9633126 -8.3198185 -0.56905454 3.696774 8.915106 5.929558 -7.8683114 -8.129604 8.244124 -6.823986 0.29358235 -3.4291394 -4.8546214 -11.792084 6.9854555 4.669695 -4.495603 3.4899888 7.1408687 7.9613605 -4.5322137 -5.7146006 4.7924824 -6.105465 -6.671329 -9.855934 -0.04096493 11.344046 4.5908484 -2.9237509 -2.7709565 -2.6360426 8.212593 0.6406273 1.0040464 -2.132235 -3.4487622 2.7333016 9.98802 -3.03217 3.1193411 1.2525611 2.9211338 -7.2107167 -0.6021851 4.647531 -1.2388523 -3.1825566 -1.2240202 3.9161034 3.96345 7.7120314 8.96847 5.802349 -6.481952 2.2023559 6.695128 6.8499823 -2.2357764 3.7477894 6.2050185 5.23483 -0.32963035 6.8812547 6.250847 2.8375747 2.966635 1.4761983 -5.2825594 4.7159843 3.1129255 4.660417 0.2885425 -3.9693987 -4.3264127 1.6963918 3.3975427 0.9277666 -4.95566 2.4186194 0.35156754 4.8760815 -4.7891607 -2.484198 1.4908286 -5.9882307 -7.8692694 -5.9510126 -0.33137128 -0.74231493 6.1914625 2.086179 0.34124148 7.3323174 -0.19591424 3.1684752 0.656773 4.7969303 -0.27096993 -0.9962281 -11.485864 -6.4384217 -4.1874394 -4.0556083 -0.77992475 -3.0691304 4.3580832 -0.8934033 2.1889875 -3.9403112 -2.76499 5.420489 6.328891 -0.1478296 5.486463 0.5480846 5.712852 6.9567876 -6.1957 -2.5640445 1.7148126 -5.9686446 2.1811335 -5.9836354 -1.683421 -7.5953984 -1.6855569 5.9112635 -1.8972907 7.3095737 0.9426629 -2.7141454 -3.090217 -3.6294808 7.8081236 6.466699 -0.18320754 -2.303388 1.2653723 -0.92611146 -7.670519 -14.3685875 -1.3063816 -4.6950207 0.38977894 2.9057941 -7.51866 -12.25387 -4.129908 11.414048 6.8826656 2.7804453 0.086841874 14.283079 0.12546265 -3.06051 -13.968114 2.7430794 -0.24879867 1.5963558 5.346713	(24S)-1alpha,24,25-trihydroxyvitamin D3 is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).
86289714	2.8791494 3.1044974 1.8393681 -5.758099 0.10707265 -3.3289218 -2.673313 4.203671 -5.056542 3.9761887 5.1983166 -5.5906367 2.0348184 -2.0971873 -1.4520942 -4.280811 0.15626146 4.484111 -6.637629 -0.5979756 -3.7781253 -2.7495682 -0.20527674 -9.990413 -2.0390148 6.0225406 1.1375567 7.5340824 -4.2910204 -5.109005 -0.48323038 -4.9913864 -0.64448595 4.889943 6.4609118 4.589775 -2.903703 10.350746 -1.476114 6.665904 -1.1721737 -7.5597744 -0.006162327 -1.4775003 -7.5976696 1.4847564 -1.621226 1.8857961 -1.2911533 3.7856357 5.957837 3.026293 5.59696 5.3911424 3.018168 -5.4007797 1.1152797 -1.650261 0.42979404 -2.5601342 -0.5127093 -7.8015356 -0.2938254 9.391939 4.5947776 0.5821059 -0.03683117 -1.508825 3.6375456 -3.5593538 1.1942112 -1.2884376 -4.112418 2.8934715 -2.310693 0.6447566 -0.9543028 4.3529634 1.5683986 0.7119551 -4.571969 -1.7513889 0.53104067 5.8062835 1.3215091 -0.17925724 1.0022788 2.449113 7.8535986 -4.8763094 1.6393437 5.566059 4.937886 -1.2792847 -0.570433 -0.7606264 0.97593236 0.121767335 3.7791672 4.793476 3.8505461 2.6390061 -4.153693 -0.8962401 -7.3951683 4.6015725 1.1251806 0.11128284 3.6054118 6.4702177 -3.7985692 4.049267 -7.477326 -1.8533518 0.27328902 -0.0064595193 -1.2737081 2.9453652 4.941278 7.4866424 10.2123375 1.6928115 -2.691723 -0.47863007 3.2732525 -12.18289 5.255183 8.747611 0.043268718 5.470919 9.038397 -6.3906555 -3.2166102 2.4482744 5.1770215 -2.114661 3.750147 1.4182935 10.835717 0.52618366 -4.6254997 1.1323341 0.63769007 4.4182463 7.842266 -12.009071 -3.554095 7.9132657 -6.251678 0.727684 0.8249592 -0.4284264 -6.730615 1.7159761 -3.2797241 2.1729918 3.8212867 7.322405 11.201859 -0.84362435 -9.1983385 3.1603026 -3.4923086 -5.9123816 6.257686 -0.36159578 3.0157497 7.7723985 -4.028785 5.934132 2.7448096 6.289677 -0.93594813 1.7390758 -1.4081217 -0.19538015 9.710733 3.5063162 -7.786371 -9.034705 1.871181 1.6029706 -3.3936415 1.2036893 5.7116528 2.9883287 -2.6710978 0.54184 3.7188728 7.1853766 1.9950926 10.493185 -2.0687091 -0.62923515 -1.0162678 2.118643 2.0192266 5.2033744 4.1927714 1.0627255 -5.0609226 -0.12581173 2.7865012 2.8356922 0.862446 -5.8563104 0.9759007 -0.21683872 1.025421 0.4050827 -4.0806446 0.19713856 4.2495427 -7.7825255 2.097832 -2.7982285 -4.809546 -3.3287234 6.2352467 -2.5744433 -2.599535 5.572086 -4.7667456 4.173907 -14.214517 2.0396576 -3.5464642 -0.26761132 -5.2719107 4.755471 0.5760225 1.2805917 -3.781059 -3.7310426 1.4027127 0.4541236 9.043039 -1.2076398 -3.2900634 -0.30363926 -0.69895804 -2.0600321 1.9264895 -1.9218429 2.0549777 2.5638704 1.5755465 -0.5421748 -3.5958002 6.816416 5.8790956 -0.74063456 -1.3942796 2.04997 1.5907531 -2.648169 6.292055 -5.15071 -5.54743 -4.559397 2.3690586 -4.681566 -1.2499167 -3.1865988 3.4300063 1.1622257 1.1794088 -4.9927 6.5006976 -2.486608 -4.540873 -2.61372 2.4854903 3.159609 -0.44174027 8.505297 -1.6172693 -1.9075522 4.7012606 -4.0577245 -5.160342 0.7574888 -2.8355622 -2.3679802 6.7327127 3.9138167 1.5300109 -1.9546702 5.2016196 5.0422053 7.3719535 2.535595 4.288096 -0.4432389 2.6834445 -4.4686923 3.9883351 0.44431326 3.306924 3.6063182	(10Z)-heptadecenoate is a monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a (10Z)-heptadecenoic acid.
1201551	3.3002965 0.5981702 -1.1542351 -2.5173123 -4.524748 -0.5411701 -3.4345536 1.8219643 -0.37139514 7.014628 2.6842008 -1.3094554 2.5812159 7.6986346 2.5956373 -0.590691 7.532541 -1.2062304 -5.366219 0.5707296 -2.5839407 -3.7186713 -3.5070071 -4.746186 -4.518513 -0.4352352 1.7610607 11.527228 -1.9588408 -2.7666817 -0.19117038 1.336932 1.1779486 3.7479696 5.7001677 1.6232412 2.6965046 2.302738 -2.5826607 0.6072613 -0.13494372 0.54245764 5.951419 -2.2280493 -1.8938996 -1.5105749 3.4045007 -1.6224566 -0.31406078 3.5907402 4.0612707 -2.5919108 4.815488 0.97416604 2.480945 3.1958735 -0.2763786 0.44923314 -0.4740472 -2.6186574 4.341973 -4.518264 -0.0029027387 6.7471266 -1.4694057 -0.3548025 0.9322541 -0.36709595 2.7862973 -0.4009812 0.78507495 2.9325964 -4.554316 0.69490784 0.9888606 -0.4431285 -1.9688327 3.7123039 3.7750478 -0.683672 -2.7248106 0.7180586 1.529777 4.2738175 1.9834433 -2.8988607 2.826407 -2.7761977 7.033652 -2.3435125 -0.4110152 -0.776036 1.891823 1.3994327 -0.38758534 2.3906314 1.0496054 1.3722309 0.06709467 0.19684911 1.2931644 -3.2912474 -2.9581196 -0.3596804 0.39186835 1.9625587 -3.3872159 -0.34719345 1.614867 4.008099 -3.8938632 0.61339813 -3.1090415 -2.6628525 0.39194185 -3.2486377 -0.85329664 1.278314 3.7433038 5.376875 2.250074 1.5090048 2.7310984 0.12672815 1.7248979 -7.8098016 4.836654 3.6219964 -1.9465986 7.337785 3.5057704 0.06048426 -7.2452464 2.1165824 4.995171 0.8893954 0.49716908 3.7406178 7.07215 4.9171667 -5.5321593 -0.5632556 -0.12778592 4.5220485 2.6884634 -9.893216 -2.8181806 2.6426826 -7.0144787 1.8600631 -3.2585557 -3.4466724 -6.6894183 4.6279488 2.0318727 -1.3126348 1.6249553 5.2019534 5.5077834 -2.489511 -4.522334 1.7989209 -3.8901134 -4.9648604 -3.9636402 0.1649715 1.8739524 4.4730706 -2.6444235 -1.2949638 1.4948965 4.9960184 0.385593 1.9475565 -1.2986138 -2.7376928 2.8582323 6.5064626 -2.3486755 0.47736347 2.2831166 1.0280533 -3.0046678 -0.22767314 3.3135939 -0.2534212 -2.583756 0.6441909 -0.5228548 1.2253681 2.7445917 4.2448545 2.8259091 -2.5668328 2.188736 2.5827186 2.3519132 -1.9914305 1.368119 3.3817313 1.7856059 -1.2533958 3.3934798 3.0874338 -0.86157596 1.3005544 0.70515156 -3.177277 1.6799668 1.7954302 0.19821234 1.6827961 -1.6824871 -2.4422567 1.5876154 2.050466 0.79494214 -0.23959306 1.3859645 -0.2844506 2.7228632 -0.03184083 -2.925537 0.6086893 -3.8343103 -2.2075865 -1.6365914 1.2957506 0.90975356 1.4936674 0.73563254 1.0286984 2.5672898 -2.8783116 1.9057122 1.6416601 1.7114534 -0.61344767 -0.9960176 -5.4619017 -1.7841675 0.3594309 -0.6785223 -1.0138208 -1.990268 2.2482414 0.62473726 1.2848631 -2.9641366 -0.3738351 0.68480515 4.125856 2.6424363 2.020396 -1.2208678 0.69812346 3.0588586 -3.6670635 -0.060208865 -0.051125273 -3.5190256 0.54342747 -4.3523736 -1.9165623 -3.9276097 -0.04376997 2.1617348 0.13574138 2.3117204 0.95758945 -1.6936796 -1.7426146 -0.74494356 4.65589 2.317965 -2.7664983 -1.9840071 1.6560323 0.15652755 -2.1908894 -8.683805 1.7428651 -4.760706 -0.65177727 1.8996757 -4.33445 -4.0350256 -1.225147 5.142416 4.6152134 3.1482463 1.3233047 6.808581 -0.36270338 -2.2908614 -7.400421 1.2095329 2.762323 0.6220701 2.4549136	(+)-epi-alpha-bisabolol is a sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It derives from a hydride of a bisabolane.
5311101	2.2819407 7.604406 -2.8635297 -0.35104525 -4.591446 -7.7133923 -6.449601 -1.764345 3.105046 11.450247 8.583775 -6.182318 -3.6845508 12.366756 4.0747795 0.91981894 13.134202 -4.04741 -15.7528105 8.578578 -8.662652 -15.55723 -7.1672716 1.1009058 -8.206149 3.3580287 0.11587456 11.494056 2.1038551 -9.484944 -2.664508 -0.16378075 -0.09726691 10.428642 8.425815 0.7240689 0.20674717 8.160317 -5.8999662 -1.7660997 -6.304258 4.167968 12.120419 -5.8579564 -3.9654 -3.3408496 1.9539602 -3.1416516 -3.0639577 4.324574 8.934969 -4.9122176 8.185496 -0.9254386 3.9381924 9.208227 -0.58275586 3.5337846 -3.3332 -2.4518678 11.05766 -4.9553833 -3.795622 10.821661 -4.775216 -3.543416 4.748563 7.2418528 0.5107862 -2.344764 -7.0423903 3.7592325 -9.587014 2.0179489 3.9148724 -5.6731453 -0.46034962 6.965277 5.012626 4.5278053 -0.8317801 -2.5015693 -1.1850977 7.780549 3.0196214 -9.142011 5.6827908 -2.737552 11.848268 -3.0348547 1.7119795 -2.9968045 -0.9385438 0.5827043 -3.7834349 6.4508867 3.6866937 0.8794107 -6.5738273 -3.2389197 1.94057 -7.3727193 -6.2163606 -0.76893187 7.1480594 5.258645 -4.2267213 -6.0830965 -5.9336367 11.118871 -12.355212 2.7177994 5.334288 -0.98126197 7.009534 -4.710826 -1.7545288 -1.0147984 4.858518 5.398622 4.298608 0.059336506 -7.432457 -2.249238 8.002379 -11.039306 10.5970125 6.555807 -5.1468782 9.641696 5.3976126 1.6754377 -11.515803 4.178794 12.432826 6.0568247 4.8899217 1.0276738 7.2705283 7.804398 -3.7877295 2.306673 0.70300865 5.2158065 6.226042 -7.6158586 -9.178389 4.1675644 -4.7531147 -0.3989619 -0.42125225 -5.7062755 -7.4968815 2.847118 0.0009752512 -1.5029274 8.911274 5.938251 4.0204067 -4.5237775 -4.077665 0.8769404 -5.7684 -1.96876 -8.763175 -3.2482877 13.804884 2.0983891 -13.775904 -3.735043 0.865497 5.476607 4.7242584 1.3136337 2.5674677 -6.6338263 6.227563 6.540358 -2.4319854 3.869269 -0.94873035 5.763933 -9.8811865 -2.0449462 6.2096257 1.6702945 -12.512184 5.2059336 4.6616616 3.0508268 10.842362 6.3799567 3.079199 -7.755334 4.64471 -0.31569088 10.372581 0.5146835 0.58110577 4.809562 2.0800514 -1.6332413 3.0433826 7.197447 3.6531458 5.0071845 3.5715044 -2.8316915 5.682188 7.0415163 -0.823409 4.889992 -3.167438 -5.5099616 6.844146 2.5768907 -4.353376 2.6315694 -2.9254823 0.44025737 4.1333566 -9.334089 -3.3054833 -1.6577295 -3.6804872 -8.145725 -1.3787279 2.1519883 4.4454613 3.684171 4.60519 9.101606 4.1734624 -5.2835155 0.37840235 5.167729 2.3771026 1.2592092 -2.6268306 -11.08133 -3.3488975 1.1071662 -7.0978045 6.6407857 -6.281943 -6.3704505 2.4334192 4.0836816 -6.377958 -9.078259 3.4831913 2.68439 -1.5799243 3.1266837 -1.0858963 7.16105 5.6920276 -2.4979167 2.810294 0.8600302 -7.546016 0.4089431 -6.1615877 2.4493673 -4.377378 -6.704081 3.4719164 -4.2866945 2.9353302 -4.896772 2.1672325 0.2350348 -3.0573611 7.5368724 12.817589 -2.8460562 -1.415489 1.7743118 -1.1010548 -6.5949583 -9.23217 -3.2414746 -0.9724271 6.126794 2.6788874 -5.1049294 -11.414277 1.0557292 6.6376452 5.091706 3.05067 -2.915257 15.481349 1.6957355 -2.91293 -12.022826 6.137872 0.37181517 3.3348484 6.592316	Fluticasone is a trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has a role as an anti-allergic agent and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a corticosteroid, a fluorinated steroid, a 17alpha-hydroxy steroid and a thioester. It derives from a hydride of an androstane.
52921811	5.117675 9.382511 1.9634464 -10.587989 -0.03506428 -7.5738807 -7.523689 4.962939 -14.954663 9.697148 16.430809 -12.280132 5.5899653 -1.0123154 0.69095045 -6.206451 3.5051537 11.314172 -16.787737 1.311135 -3.3950455 -2.4747655 1.7918208 -18.728672 -6.5128946 12.145644 1.8686467 16.865078 -8.81275 -8.467629 1.0331513 -8.96077 -4.084093 7.8692846 17.912626 11.859206 -4.7954135 20.327375 -1.8892487 11.342909 0.6021257 -17.20077 -2.7382855 -2.3561113 -15.573175 2.5483992 -2.7304654 4.1757145 -3.7787533 8.929709 13.344737 9.216797 11.715435 10.516824 5.720022 -11.802672 -1.3048605 0.027104676 1.9361608 -6.457761 -1.1084706 -17.765558 -1.2311759 21.456656 8.590014 1.1320469 0.5668704 -0.7516518 6.884101 -12.913832 4.2595315 -5.024176 -5.6751437 6.357498 -1.7720058 3.7918355 -2.350247 12.580929 5.3548455 2.7755606 -8.539283 -0.17757596 3.6444817 16.562014 4.0590844 -0.5685686 0.16988432 1.0637943 18.783611 -13.66295 4.5569043 8.892911 13.591115 -4.5397205 -1.6916349 -2.8266551 -0.6208921 0.7473863 5.611286 10.992572 8.110594 4.864618 -8.977178 -0.9025785 -15.060457 10.879516 0.9561071 3.0391421 8.374321 14.008783 -7.620945 7.4428363 -16.843983 -6.769657 -0.519345 1.5290365 -8.918927 10.996171 10.806432 16.549345 22.658224 3.6807625 -1.4615576 0.7712113 12.799455 -29.519045 13.431905 20.889881 -4.2285295 14.860934 18.152466 -14.661271 -6.2636275 4.4999495 12.491846 -6.8204246 8.526713 2.320424 20.42496 2.9463568 -8.215751 1.4235309 4.419368 7.888139 16.36057 -25.863468 -8.628107 18.27813 -13.861222 -0.6261592 1.6621668 -3.1708465 -14.340533 4.507654 -7.499713 5.033062 3.6061256 16.242952 24.725008 -3.0412767 -17.008728 7.8632846 -5.5307937 -10.007258 15.71692 3.4004278 5.1994505 18.168407 -5.641636 11.081994 2.6858 12.349446 -1.7202611 4.4911656 -1.5643556 2.0668864 21.34991 5.275412 -16.78695 -13.9518 1.1512585 4.103247 -7.240169 0.48884463 13.317437 5.942497 -5.928738 -1.8177719 8.74125 14.347169 3.5251045 19.165127 -1.8267837 -2.2045186 2.135543 7.6108313 6.7008615 9.736238 11.108341 4.268014 -5.638988 1.6241056 4.5096407 1.6228698 5.098983 -12.859687 1.7298589 -5.568386 2.70428 -3.379475 -7.4452806 2.8625076 12.733479 -17.437954 5.2366114 -5.8132343 -4.137753 -9.044406 12.344551 -7.767254 -7.0306835 14.67027 -10.477957 6.6891136 -30.041296 7.4463444 -12.3265915 -2.350398 -10.301261 11.970095 4.938322 2.6736767 -5.4654446 -8.598992 2.7986746 1.137513 18.657959 -2.1199076 -11.446448 -4.781169 -4.07488 -4.9293456 4.152408 -3.8106942 1.0452648 8.094408 0.16455197 -1.7809291 -7.4585586 18.937824 13.560127 0.3595642 -2.948307 3.6637728 5.734851 -8.153708 14.267529 -8.322741 -15.623501 -10.003885 5.5072703 -9.056161 -4.801085 -7.479804 5.715212 1.2441614 7.8687153 -10.790688 14.232118 -4.6123486 -10.736171 -5.0658383 0.66121244 4.565345 -3.8450787 21.860815 -4.634258 -1.0103426 13.866021 -9.301816 -11.61004 5.7884107 -5.5760517 -0.22557619 12.975519 11.888047 2.7652273 -4.934021 11.54415 12.589281 10.056179 3.0422823 8.380016 -0.07230424 7.2574563 -5.4644933 8.074492 0.16953947 4.203892 5.509561	(21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 21, 24, 27, 30 and 33 (the 21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoate.
439430	-0.16159816 2.3182442 -1.7880547 -2.5070984 0.018960014 -3.9058645 -0.922451 1.1389555 -2.3438299 0.75494903 0.48546407 -5.2980847 -0.2508719 -0.06394413 -1.5302286 -1.8930348 -0.9037676 -1.2695735 -5.5397325 2.8926592 -2.8617342 -2.9596522 -1.2773521 -2.8845205 -1.1858231 0.9210855 0.4189077 2.442913 -1.3781143 -3.1892912 0.38934952 -1.3416903 -0.2780791 2.6404223 2.6730998 1.1726949 -1.7232505 2.4808488 -0.46296802 2.8422809 -1.5310848 0.067618355 -1.0756541 -0.53976166 -4.7020125 -0.06836601 -0.7894279 0.85458076 -0.64164704 2.5797286 1.8051963 1.2330755 -0.03883131 1.3220868 0.40700886 -0.3725857 1.6867318 -0.3279376 -0.5545724 -2.9989653 -0.67653036 -3.5700278 4.107409 4.2190866 -2.5004714 1.7806315 2.5867727 2.2919497 -1.0139065 0.6475736 0.6404495 2.6192844 -3.4706435 -0.3126601 -1.6288649 -0.41433245 -0.9952271 1.2772136 0.65330404 3.7208548 -3.2168012 -0.7740231 -0.98417944 2.8990076 1.9863355 -2.5523021 0.38835782 1.2351997 3.1814725 -0.26288962 -1.8146238 -0.06541541 -0.829885 1.3284496 -0.4803555 1.9851478 -0.31895757 -0.054406554 -1.3461745 0.86095035 2.2144115 0.6341652 -0.88306767 -1.7151488 -0.7613544 -1.210279 -0.8003538 0.9296538 -1.3602104 0.8028951 -1.3065163 -1.7276472 -3.5884159 0.29092374 0.91798675 -0.9526926 2.209297 2.2665384 0.82916355 2.8703659 0.65455955 -0.0029568635 -3.2327025 0.8046191 -0.6482904 -2.0532653 3.7190633 3.9517944 -0.9033969 -0.9165801 4.9246902 -0.43208784 -1.6016366 1.9294586 1.899014 -1.536607 -1.6056213 0.9089714 5.5990577 -0.9599554 -1.0261699 -0.57450235 -0.4991959 1.8426157 4.0565815 -4.9034176 -1.3925909 2.8706303 -2.5420506 0.62405044 1.1469669 -0.95673573 -3.5652502 1.8396494 -0.40917552 1.2183542 2.9519138 3.2066147 2.36406 -1.0645597 -2.6632996 0.14433442 -1.2901713 -2.8116841 0.59020776 -2.677821 4.9355264 1.8496165 -0.21087559 -0.12208406 -1.4891264 2.583451 1.843008 0.9657012 -0.85477793 -1.0683948 5.55219 2.7551355 -3.971322 -5.576289 2.2067122 -1.4327934 -2.485448 -0.65729487 3.9258573 2.0698218 -1.631845 0.11108446 2.9752986 3.221712 3.8683944 3.6530046 0.31978345 -2.2091017 -1.0475718 0.7571377 1.4866599 1.7276871 1.4772192 -1.3349594 -2.3597648 -0.9952295 1.1355392 1.4612525 0.8018686 -0.82610714 1.2666823 0.14783734 2.35039 0.9459535 1.1116894 0.19739638 -0.21804246 -0.16760911 0.5483385 0.9371122 -2.0885522 0.017181396 2.3300807 -0.10508455 -1.0836942 0.8588313 -1.7872883 2.2424312 -6.011067 0.7709473 -2.6627722 1.1219816 -2.701414 2.7783277 0.4441488 2.6292307 -2.6019332 -2.0109198 1.876256 1.1690632 3.163669 -0.1917271 -0.95432806 -1.0026712 0.02992284 0.97367924 0.9985018 -0.23825368 1.6210777 -1.426249 -1.4380394 -1.0076598 -2.0841606 -0.23536918 2.9416797 1.146206 -1.1319908 1.2630442 -0.9518233 0.4198978 2.6372976 -2.3559377 0.46802953 0.59616625 0.2421003 -2.6270878 0.064934276 -0.39087743 2.4129121 1.2010119 2.4581418 0.49733534 2.0542917 -0.8685891 -1.9036838 -0.2946785 1.0807147 0.733098 3.0261102 -0.23767166 0.03585364 -0.73519623 -0.66932225 -1.8151064 -2.5957592 -0.89142704 0.28199047 0.7685637 3.0084693 -1.1409509 0.5189198 1.1285392 1.3997661 -1.3957161 4.279468 -0.9722822 1.9071968 -2.9535506 -1.3323016 -4.750156 0.2057156 1.2580082 1.2242608 1.8553501	(3S,5S)-3,5-diaminohexanoic acid is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 5-positions and (S,S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S,5S)-3,5-diammoniohexanoate. It is a conjugate acid of a (3S,5S)-3,5-diaminohexanoate.
440102	1.0991777 5.38338 0.08277413 0.0092816055 -0.49420583 -8.630708 0.5220895 1.2070711 4.991868 2.845307 0.9494061 -2.5905228 -4.0139966 5.138472 1.4422418 1.1447848 3.4032083 -2.1495767 -10.53259 6.184715 -3.6968238 -7.0298743 -6.3603454 -1.5814298 -5.6166387 0.68137574 0.0417113 3.9077513 0.899511 -1.223892 1.4524925 0.36084348 2.2728288 4.209775 8.335244 0.27017695 -0.31772387 3.5948627 -1.0754427 -1.4884188 -6.3971715 2.2820494 -0.8442254 -0.30979484 -2.760322 0.35083905 1.927695 0.9518578 -1.6513584 6.8030252 4.5928025 -2.148565 3.6533709 0.77799135 5.9296546 0.31006745 -1.2011131 3.752574 -2.7384887 -1.8973837 2.279444 -4.3704314 1.7890877 5.359553 -1.9127823 -0.518761 1.080243 1.7064173 0.919644 -3.2344103 -0.13633788 2.7392716 -5.226917 2.5956616 1.8877692 -1.6308607 -7.205488 5.628688 0.4682834 0.82514 -2.8179185 -3.820919 -1.5808438 0.5324913 0.06516829 -1.4340451 4.952699 0.2091583 4.316478 -2.340602 -0.53380567 -1.4151113 0.46405497 -0.12470607 -2.4525568 -0.55088687 5.113718 -0.41942543 1.3962013 -1.9961451 4.846684 0.68255734 -6.1146035 -1.7378097 4.098148 0.63998 -0.6676473 0.44819063 1.7233027 2.8916266 -4.440211 0.36129928 1.7505412 -0.029199824 7.42068 -3.9136755 -1.9150983 1.427501 4.782855 2.5388198 4.179473 1.2048024 -7.7678995 -1.238756 2.232681 -7.0071125 6.0226893 4.737402 -5.667959 3.932898 -0.19799554 2.4439654 -6.0531864 5.3160114 9.831766 1.3099036 5.420439 -1.482192 6.5291967 6.1263175 -1.4368172 0.51418674 0.7393568 1.9779354 8.09916 -3.623498 -3.3645835 7.7175293 -5.9915347 1.6520795 4.9621377 1.5013982 -5.441679 0.3889476 -0.5400256 3.4225123 8.640912 4.9150314 7.660134 -3.1723142 -6.5690064 0.536742 -5.2034373 -0.44680953 1.0528814 -2.0713015 11.8978615 2.517606 -4.641653 -1.6090505 4.2806005 5.7289653 4.100863 -1.7678045 -1.2996476 0.15442029 6.1655374 3.8447359 0.044637606 1.2467166 -4.200472 -0.012492638 -4.9948335 -0.0079150945 2.3753333 -0.66708577 3.7782845 -4.1525145 0.50850284 -1.3997641 3.2921584 3.3899443 2.570961 0.7314161 -0.682741 4.2268534 2.1324682 0.4242957 -1.2056007 -0.14527333 -1.2630072 -0.57491285 4.343591 5.5010624 3.3279605 1.236777 -0.53741795 0.6026597 1.4495772 5.075943 2.0269587 -0.5845385 -3.6585805 -0.79868233 -1.5719 3.045065 -0.16629523 1.2970814 2.8494384 -2.3711975 -1.8845878 -2.655855 -0.68912685 4.3349133 -0.8520314 -4.9431577 -3.4733152 1.443623 0.98433965 -0.7601191 0.86728024 1.4051119 0.29771847 2.5669901 -1.7681539 -0.2300609 4.486546 -0.4014478 -4.403522 -2.7061696 -1.5523168 -0.9619862 -1.5508676 0.250537 5.1327586 0.34558925 -0.98853946 -1.8533335 0.120075315 -1.9882346 1.8498194 1.0155263 -2.3098981 2.5490122 2.0402117 3.8536758 0.13283391 -6.991788 -2.133885 2.3579926 -3.7988324 -1.6561835 0.89533603 0.12506643 1.2443889 -2.2577188 3.4021995 -0.24209896 2.613321 -0.5695438 0.3944958 1.4049072 0.9747276 -2.569259 6.913573 5.9371223 -0.5935639 -5.1215153 0.6878044 2.5204318 2.0640867 -2.8930712 -0.828596 0.2475264 2.7231774 -5.6618876 -1.8563436 -3.0352688 3.6706252 0.38897994 0.720475 -4.5511146 6.9495807 -1.4146953 0.66362906 -6.0382805 -1.6020443 -0.9476795 3.5934157 2.5722573	Alpha-D-xylose 1-phosphate is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It derives from an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-).
3969	-0.1582321 4.2276974 -0.89521825 -4.9494486 1.2406023 -2.8469987 -6.2526617 4.1469874 -1.4828229 2.624238 5.1963544 -7.087604 1.9916528 7.0438538 2.8601272 -3.08196 2.601291 2.2037807 -10.484883 1.7828974 -3.7913382 -3.4950786 -0.661379 -9.240255 -2.0200691 0.7404654 0.45445192 7.425968 -4.2640963 -3.8811743 0.04907263 -0.25893548 2.2961254 4.9580927 3.0731523 4.962678 0.90319 6.239216 0.11293499 -0.07645405 -1.1557359 -1.5120945 -1.0066448 -4.668682 -3.3726578 -1.0797796 4.860949 -2.4790373 0.48189008 4.2435346 5.854572 0.30235338 3.892903 5.105172 0.9063071 -1.3534174 -1.2658898 -4.3611965 -3.2996836 -1.8912728 -1.7615848 -4.407177 -0.07635706 6.816063 0.29736844 -0.1798622 -0.20266709 -0.18782043 0.36346096 4.004315 1.3205776 -0.49554616 -4.961436 0.3630364 -2.7061164 -0.028012395 -5.203231 6.0177894 7.0419374 5.841882 -1.4203906 -3.4652164 2.425549 2.9598908 -0.73750186 -0.016511425 1.2075721 0.45600694 8.403104 -3.403435 -2.9074621 -1.1617934 2.262465 -0.84836096 0.5028418 1.4861683 2.1895068 -1.2677326 -0.66459167 1.835319 1.5741745 -2.3570056 -6.0617757 -3.3646872 0.82598746 2.4464092 1.8843055 -1.8906195 0.87087804 3.9572108 -2.881814 -0.7273933 -7.192782 -2.7174604 5.2859454 -3.695767 2.292401 2.215485 3.4516711 8.582748 5.9907503 -0.2524271 -7.236917 -2.0537837 6.7466993 -8.659175 9.208269 4.8045087 -0.0056034476 4.587415 7.2667046 -1.6675653 -8.695423 4.3297453 10.479366 2.3964047 0.073710375 -1.5353315 9.14524 7.114336 -4.6402664 -1.605945 -1.7850025 4.941945 7.4627624 -9.606386 -3.2700217 4.6807165 -8.364237 3.118034 5.406567 -0.5839955 -11.793467 1.5867333 -3.1303976 -0.635663 5.6625853 4.3317623 5.347767 -6.8700557 -4.664103 1.263891 -5.218643 -3.7741125 6.65971 -4.1341248 7.6101055 5.984106 -2.6629581 1.0223538 1.5877235 1.7645819 5.222388 -1.0936108 1.1143073 -1.288921 6.719352 2.5300183 -4.7769947 -1.9441037 4.542561 -1.8279959 -4.610914 -2.3672624 6.519039 -0.6038506 -4.3855915 4.1246014 1.0018342 1.7651962 7.04445 3.9221418 -1.6561649 -2.1306694 -2.8776906 -0.6435761 -0.24167332 0.16936204 1.8546431 -0.61961347 -0.5003032 -6.0317345 1.7020333 4.0902767 -1.5506097 0.16309834 -0.18848905 -1.3958911 5.000053 2.8467486 -3.0358534 5.7545342 5.567606 0.2619841 4.788725 2.785639 -1.393388 3.0114913 0.6621106 -1.4672784 0.5485667 -6.074526 -7.0790014 0.8987546 -11.329628 -0.31852177 4.67206 -4.4632974 0.8886471 -2.5580144 -0.30913687 5.7417502 -0.8942335 -4.6346235 -0.22911286 2.8185356 3.30697 0.41933447 1.4184564 0.31970054 2.27779 -4.403037 -1.9372413 -1.3983952 1.4150155 -1.3374629 5.5922465 0.98485726 -1.704408 2.6377797 3.458527 2.356518 3.887713 0.06836149 -3.9096239 -1.4076324 4.0809064 -7.5947046 -0.5040935 -6.345902 0.58135396 -4.6256294 -5.1660676 2.3111014 -2.6882648 1.4722085 -1.269555 0.18661904 3.1421888 2.5053666 0.57471395 -1.5794834 3.2606556 6.5999136 7.921526 -1.9840533 0.855178 0.7558278 1.6200575 -1.8291265 -5.7825146 -5.007937 -4.154984 2.2227323 5.9594393 -2.4949708 4.0023727 -1.7166917 5.4077106 -0.9745445 4.206806 2.3436856 6.2240686 -2.3221366 3.1000018 -5.1771135 2.5051305 0.9440062 1.5192723 3.6966708	Tomelukast is a member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity. It has a role as a leukotriene antagonist and an anti-asthmatic drug. It is a member of tetrazoles, a member of acetophenones, a member of phenols and an aromatic ether.
92136128	1.8681228 19.285057 9.966221 -16.592936 -0.36375725 -34.02501 -4.412371 8.202622 2.3553848 11.082473 13.48702 -18.971745 -8.926553 1.0370643 2.2670786 -8.393068 4.551948 -0.39900607 -44.947723 14.24189 -18.648615 -28.673038 -14.826477 -28.988178 -14.883347 17.587303 7.9363155 22.68052 -8.498561 -18.733438 6.2721715 -15.76703 -0.39710182 22.232054 32.39147 12.324258 -14.904351 35.71425 -3.9584708 13.4146805 -17.910625 -10.374867 -0.07227923 -2.827918 -20.859482 0.085222006 -5.885122 15.563533 -6.7039294 35.730324 23.801065 3.654051 22.536068 12.932302 24.954237 -9.377869 1.0148959 14.178817 -3.3152816 -9.567836 4.896252 -28.585133 5.791427 31.502075 1.8562424 -0.8139192 8.232584 1.3471801 4.76472 -13.335328 0.5011728 3.4004843 -22.487167 12.515646 -4.778981 -4.940206 -21.696167 22.644032 2.3052542 7.541862 -25.029993 -13.778759 -4.2492213 16.967455 12.196802 -6.728383 16.179646 9.882945 32.027122 -12.206629 4.300866 8.944775 7.7724705 3.021606 -1.0986805 -1.2503701 12.430405 3.2602282 4.4128103 7.878962 22.755672 5.793374 -25.701872 -4.9743776 -2.6255417 11.274337 -2.427432 6.574339 7.154354 23.154198 -17.8694 12.879117 -10.857177 -5.4711404 22.79922 -13.342045 -11.287813 14.683025 24.331886 25.872389 29.760723 11.046774 -26.234848 -4.924611 18.169506 -47.449604 30.792685 32.44345 -13.134808 20.880299 19.216608 -3.2534766 -25.963041 27.17371 38.89656 -2.4044259 11.852075 -0.071636096 45.943512 14.540362 -20.00521 0.48973832 6.0850534 16.424751 45.301975 -39.08011 -17.596066 38.40109 -27.276173 3.4707975 12.340061 6.662402 -25.471378 10.361744 -6.0572996 12.499272 32.18951 31.324783 48.373585 -7.8503327 -39.296368 3.4504728 -20.71972 -14.669354 19.351961 -1.9925736 44.153343 22.730381 -22.422451 13.763879 14.873283 29.531446 8.404583 -3.6932876 -9.993986 0.34937248 44.59015 29.019356 -25.785658 -27.02793 -10.260774 4.016362 -22.663246 7.338931 15.0568495 5.430863 -1.1180837 -6.9716797 16.213085 16.106773 15.071075 29.562815 -0.8708344 3.7911758 1.3490834 12.86576 8.200434 13.936707 13.222891 3.839235 -9.687548 -0.8798097 13.473054 22.152554 11.112581 -14.9934845 1.2112405 -0.9939813 1.6109403 10.015206 -1.1611454 -5.1550508 -0.07810411 -18.96926 -3.5160398 9.616501 -16.209736 -4.803849 21.965425 -12.244822 -6.426051 10.835714 -10.450926 21.595661 -39.44904 -6.898354 -20.5093 7.23976 -9.218024 21.949806 0.91091144 6.8741255 -7.1831903 -7.06457 2.7451453 -1.134052 30.585745 0.95821667 -27.112507 -9.560853 -2.4406204 -6.8932433 4.6665893 -8.851813 19.106358 7.8442707 2.9303544 -11.916895 -11.917049 12.678217 17.728561 3.7854033 -8.671294 12.8545 9.925059 2.320901 13.161347 -28.222084 -18.668959 -3.0500247 -3.960339 -18.399744 1.6588459 -8.392849 12.154207 -5.1612635 11.585398 -3.5194376 28.020315 -11.713752 -6.352456 -4.580897 0.08831993 6.3566403 21.772947 37.138107 -8.765082 -14.097551 19.457668 0.8892417 -9.172216 -1.6716442 -2.0982814 -1.2641597 29.542143 -2.850125 -6.667535 -3.996562 26.4361 13.238575 24.172297 -5.9770412 35.712925 -6.1459913 8.885379 -33.77343 3.7828214 -5.5144544 19.281351 14.669109	Alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(1-) is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and an alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(1-). It is a conjugate base of an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0).
72193774	11.292311 27.939854 6.990433 -16.135014 7.6529436 -30.638815 -9.816972 20.113558 -7.0835443 21.484068 29.996449 -24.008152 5.3694663 7.193635 6.4787903 -13.147697 10.288375 10.529506 -47.49013 14.444051 -21.900827 -19.067842 -16.932486 -34.28365 -22.190948 18.169968 6.2329884 33.941727 -15.738892 -20.806223 1.3805696 -7.0948715 -0.07093409 22.22385 36.184944 18.186453 -0.44773826 36.814896 -1.7802585 12.213569 -10.303184 -16.093737 -7.9993143 -10.161965 -32.10952 2.5706236 4.151659 3.7925844 -5.35226 17.017385 31.693613 7.6983705 22.253305 19.53216 22.723225 -17.327501 1.0913905 -0.32688862 -5.6421123 -19.036646 2.7887905 -27.315804 9.614338 36.440758 4.038927 0.56897795 5.01064 0.5940782 11.927591 -8.245229 4.058514 1.9296334 -26.514647 16.047937 -2.8391252 7.4076867 -20.1531 21.498474 10.8972 8.996039 -17.260185 -8.493428 2.9468412 24.254648 4.8613787 -3.0452812 12.469225 6.9334946 33.919746 -23.282804 0.16384524 6.4672794 20.455086 -1.0670485 -7.5136514 -4.4950657 13.879897 -2.3722773 12.136106 14.366814 17.929083 14.561113 -19.602818 -2.2330623 -14.265529 8.2635765 3.7908368 2.558055 15.634707 34.237453 -24.671007 3.6409104 -27.448473 -9.02955 13.6296425 -2.1165562 -12.268779 12.045553 23.881073 29.360577 38.721134 2.4831107 -25.270912 0.4651293 22.649303 -49.64057 39.856224 33.8456 -7.9801154 34.32124 29.623564 -13.529719 -23.105982 23.686964 37.842873 -6.7753015 15.674372 2.184503 44.32802 19.138401 -9.094121 -3.387583 8.668254 22.85555 41.332756 -46.63412 -15.115736 43.000626 -36.96411 2.7035022 17.24245 -2.114274 -35.022705 8.551068 -14.760755 10.593522 21.65007 35.065125 46.45291 -14.871338 -28.936092 8.453054 -26.994532 -18.984484 23.609133 -6.9681735 33.66744 28.836712 -20.361546 8.267697 9.543716 23.771835 9.497855 -2.6209712 -0.6886759 -4.4688783 43.24697 13.06455 -18.510841 -17.395355 2.043476 1.1027509 -12.833349 -1.694683 27.066803 7.7561603 -6.2756877 -6.5288014 10.558208 11.195389 17.348286 29.429914 1.2980795 -6.9006414 -1.9109988 15.058617 8.402888 4.7571263 7.8937297 2.6111195 -12.807949 -8.7748375 16.675064 16.26449 7.4957023 -9.162402 3.6092994 -8.70407 13.79358 9.092819 -3.6347961 6.8834586 12.32404 -13.017591 4.899795 6.3717604 -9.371919 1.0458881 23.81607 -8.850628 -10.075012 5.213386 -17.31505 14.139428 -43.906834 -2.576467 -17.235083 -1.470433 -6.8834615 9.835951 3.421417 15.2113495 -11.684202 -12.403381 0.8066784 1.7797352 34.370975 -6.3764052 -13.710181 -9.22338 1.7065785 -4.877414 2.997995 -9.16755 12.911021 7.3510222 1.4500628 -11.049239 -10.350046 17.674572 25.34024 7.291967 3.528195 4.6743813 2.3754706 0.5138502 17.190685 -29.649448 -19.161654 -11.338866 1.0720732 -17.053204 -9.008816 -9.376157 12.35511 -2.583602 16.02468 -6.917158 21.687454 -10.511147 -9.750424 -0.064278394 12.169223 1.1449662 17.322395 26.840368 -7.7136106 -14.115416 13.910316 -6.4407067 -8.898277 -1.3469651 -14.703606 -0.013538897 23.941267 1.7580751 2.6984038 -10.984 19.247715 7.5662446 22.20382 -0.8328387 21.52765 -5.1379094 9.636416 -21.302206 5.968556 8.788114 9.587044 11.898456	(2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-).
12568515	6.5866475 4.6456017 -1.3787531 -4.320233 -5.5553503 -3.7396977 -5.5075507 -0.35393775 -0.08435544 8.748498 7.293701 -9.205534 -2.0188923 9.086053 0.2205755 0.34788033 8.22952 -2.8221712 -8.41575 4.0558968 -8.334489 -7.913243 -10.127262 -1.6557004 -10.271375 3.8434768 1.4700449 17.689623 -1.6124066 -6.8189697 3.5411153 1.8627604 -4.1068473 6.552091 13.315459 -1.2260426 -2.6179352 4.481928 -7.208977 0.39615792 -5.316038 0.24858868 11.140863 -2.318068 -4.0508976 -3.734674 2.4337182 -1.2866366 -1.8647375 5.719353 5.873239 -4.15788 4.716452 -1.2663647 2.3893583 6.132224 1.5703384 7.230722 -1.6280864 -1.3178167 6.1024084 -10.912071 -1.2297808 14.99486 -2.106876 -1.8682482 4.210397 4.601815 4.148189 -5.3461685 -6.6373897 2.4185271 -7.518286 -0.83625495 4.296099 -4.1969414 -1.2807742 11.304403 3.8966675 5.198206 -4.9000998 0.41220555 -0.9246141 9.154731 3.2390358 -8.406491 6.0232005 -4.512218 16.032393 -5.5255346 4.3187027 -1.8704283 -3.352056 1.2195452 -3.4973574 7.9159713 -2.3845682 2.3482258 -3.6381693 -0.2878859 1.9905118 -8.538232 -8.319555 1.2638497 4.956118 6.0702815 -8.522596 -6.5866904 -6.3782997 9.409611 -8.534707 2.2803712 3.3751664 -0.0645379 7.289825 -5.671045 -1.2404902 -0.31728026 6.357347 9.846081 3.5944 5.3219986 -4.747785 -1.0108384 6.628182 -13.553829 11.362967 5.9561925 -3.91484 8.159089 6.1537547 1.0402324 -11.395155 3.9576917 8.047879 0.35769975 5.815454 4.8380947 10.343774 5.556685 -6.836501 0.26039898 1.0243645 5.854604 0.22126222 -8.003399 -6.796892 6.6404023 -5.552766 -0.54200983 -6.1452413 -2.2995253 -7.1655765 4.371825 5.228958 -4.14398 3.9845693 5.679409 7.459247 -2.8061304 -5.8510036 1.4138587 -7.508799 -7.2914586 -11.624995 -1.9580878 9.215444 3.7756598 -5.3321977 -2.747183 -2.0338242 5.4480963 -0.35530743 1.5688479 -4.9740963 -4.5314612 0.57246065 10.138606 -6.076577 -2.6453993 -2.6415257 6.434754 -6.6715784 1.6071281 6.9575667 2.8900752 -0.75570846 1.1144831 3.6230693 5.8448887 6.3848743 8.658436 4.326609 -7.396771 3.480421 0.97984326 6.817562 1.6263206 3.9438243 4.7336154 3.8611689 3.3440142 5.6871576 9.698303 5.2056994 4.291442 5.408268 -0.5853395 1.4668728 6.4820437 0.80624986 -5.2085333 -7.6885695 -7.8991113 0.79870677 2.3474228 1.4111036 -4.217327 0.19855547 1.9007868 4.221892 -6.74903 -4.8228683 -0.5538088 -2.6318188 -6.9844437 -5.310128 1.3344178 -2.3115332 9.3136 -1.3613173 -1.1385547 3.3103733 -1.2488987 4.7266192 3.160049 4.63116 1.3825625 -1.3210266 -9.003538 -6.626316 -0.16204217 -4.2746563 2.0553422 -4.9945197 -0.36086822 -1.3538797 4.248713 -4.974798 -5.5618854 4.5224524 0.3402421 -1.1371818 4.3199005 -0.2638863 8.1722 4.8955255 -3.6362066 -0.5789457 2.7054262 -6.1725087 3.2259367 -4.3409905 1.7452581 -2.321214 -2.7404761 0.86534816 -3.9956343 6.5968866 -0.64652014 -1.5117131 -4.3997025 -5.223489 5.785837 10.656989 -1.5783727 -1.4416208 -0.49430192 -2.4980707 -7.1113124 -10.60474 -3.853816 -1.2169437 2.2943702 2.7003345 -7.3640265 -13.30238 -2.7121665 10.322713 5.1054764 4.6467323 -0.34028324 13.152081 -1.1594232 -5.569198 -14.166113 0.5133496 -2.908141 0.5922196 5.583812	5,6alpha-epoxy-5alpha-cholestane is the epoxy steroid formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with alpha-configuration at both C-5 and C-6. It derives from a hydride of a 5alpha-cholestane.
72930	-1.0409245 3.6253612 -1.7383637 -1.5760584 0.83185744 -4.415782 -3.9139197 2.5869377 0.019266248 1.7409112 1.3958203 -3.5687327 -0.3071282 2.1088555 2.0544343 -0.32411397 0.92425144 -0.061744526 -5.3481436 2.1464858 -2.3539472 -1.6468068 -1.4953424 -2.7651591 -0.4471776 -1.0355799 -1.3361375 2.10711 -0.8263836 -3.5240498 0.2105511 -0.16600415 1.6427195 2.4456148 1.6073307 2.7617288 0.952493 1.7483139 1.2438469 0.19244246 -2.04331 1.9781685 0.53277785 -1.5872368 -2.5015202 -0.890158 2.1498232 -0.58971304 -0.6063931 1.5471063 3.2123857 -0.29764563 1.1907504 2.0106466 -0.6623011 -1.0091538 -0.47759902 -2.297601 -1.541328 -1.7181556 -0.1338798 -0.75254023 0.55825454 1.0219412 -2.603494 1.3848789 -0.07891345 0.8903639 -1.1319425 2.6546688 0.80574954 1.0614207 -2.5641475 -0.60750735 -1.4005551 0.31205353 -2.7584565 2.3569486 2.5786812 3.5046625 0.6030189 -1.6571954 1.1915675 1.6949202 -0.91539955 -0.37329358 0.23594785 -0.35555014 2.339511 -1.3749924 -1.5432549 -2.723704 0.072722405 0.72087747 -0.40704602 0.07104206 0.53312415 -1.2488518 -2.8109455 -0.82872766 -0.9414355 -1.4250736 -2.6130214 -1.0898147 1.4951379 0.062121242 0.5941303 -1.5051767 0.5470209 0.5473363 -1.1546512 -1.5090032 -2.0794315 -1.994099 3.5392857 -1.3477101 1.918698 1.8934745 2.3115916 2.7187185 1.3914814 -1.2287227 -3.773137 -0.27538106 3.301303 -1.571491 4.6524673 2.0363824 -0.59226733 0.77810085 2.3358452 1.5030367 -3.729804 2.1978154 4.278042 1.3664057 -0.7031699 -2.0871289 2.7990048 3.2786818 0.5307955 -0.9457897 -0.42234144 2.015915 4.380078 -3.6551855 -1.5321923 2.277573 -4.0478406 0.89778715 4.125766 -2.0773308 -5.657132 0.43823782 -0.19600105 -0.09578231 3.3058178 0.3785839 1.5963039 -3.3352947 -0.5695263 -1.1783874 -2.6478498 -1.0354441 1.8672318 -3.3964696 6.2759705 1.8274385 -1.214272 -1.3934819 0.13876918 -1.7944437 4.1732593 -1.0741926 2.033262 -0.96285653 1.9969137 0.21396667 -0.6573942 -0.040307105 2.4887097 -1.5705239 -1.568502 -1.4351972 3.3390534 0.48256195 -2.8247707 0.5601353 -0.45560947 -0.38943937 5.309858 -0.79689515 -0.047490045 -0.73946357 -3.0961342 -0.95877653 0.5847308 -1.1067388 -0.17088482 -1.6387506 -0.1567365 -3.1793048 1.002782 2.893301 -0.15584294 0.81480056 1.804735 -2.4202826 4.283314 2.4863503 -0.69493777 3.9644203 1.343847 2.5984044 3.070485 1.390163 -1.0648723 1.6346533 0.12906252 -1.813628 0.51249427 -4.811746 -3.9778914 0.121051624 -3.906426 -0.4733824 1.8461568 -1.2720699 0.5780949 -2.076051 0.062954426 4.7908883 -0.4336719 -0.9851478 -0.6126158 1.1883099 0.32985407 -0.5367721 0.5667702 -0.51249874 0.20906033 -2.7615557 -2.2537775 1.1722627 -0.028239071 -2.5642564 2.0126908 -0.15613496 -1.6575847 0.013821308 2.3574004 1.7616051 1.4762607 -0.5922694 -1.1821533 1.4168892 1.9311876 -3.805664 0.28037667 -2.7823627 -1.2142978 -1.4911197 -2.035375 1.8009865 -2.1443763 -0.73935527 -0.10335739 1.1857381 -0.23470944 1.5619093 0.6911574 1.1433257 2.2083035 3.4765534 4.877345 -2.3132396 1.7419286 0.6697975 -1.5526822 -0.2545986 -1.7719721 -2.05542 -0.18528351 1.7955761 1.077534 -2.5894036 1.7373182 -0.83294964 0.38540983 -2.0526984 2.7177148 -0.26498502 2.0807493 -1.6987138 0.15786962 -3.1787758 0.87728024 0.72750735 0.1240498 1.5323718	2-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 2 of the pyridine ring. It has a role as a metabolite. It is an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
5283640	5.56538 5.0074167 -2.247127 -4.4542465 -6.1451006 -6.0087667 -6.959428 -0.7748612 0.4509945 10.970354 5.370361 -9.163318 -1.6325576 12.864679 2.6437094 1.612996 9.231002 -4.621041 -9.364299 5.870595 -10.327793 -11.246703 -11.164588 -3.3728533 -11.5709505 3.540771 1.6141521 19.625868 -1.2180674 -7.2460833 2.2843904 0.8002616 -4.309226 6.948416 14.297391 -0.13998286 -2.5974722 4.3199267 -8.150737 2.1816237 -5.3496475 1.0283751 13.608677 -0.35864922 -3.783154 -5.5148373 4.0044994 -1.3449508 -1.4739009 7.182665 7.9428425 -5.2338533 7.1236205 -0.6967892 4.051413 5.6622257 2.2247543 8.140883 -0.055833098 -0.75350577 5.495396 -10.605545 -2.2263093 14.597013 -3.8738883 -1.7707729 4.0829663 4.27926 4.3962407 -4.9160557 -5.6392074 5.541588 -9.236865 -2.0603783 3.4065692 -6.445061 -4.905751 11.643851 4.2953973 5.6533394 -5.531715 -0.09799978 -0.7317015 8.1720295 4.5544806 -7.8691673 5.6821356 -5.273623 15.412669 -4.533607 2.1674423 -1.0892265 -1.9437447 2.8117301 -2.7676766 6.1716332 -0.4135558 2.9845438 -4.425315 -1.8047497 2.106103 -8.995271 -8.901118 0.8588481 4.889645 4.7773366 -9.839665 -7.2923083 -4.308063 8.257089 -9.010036 1.2481236 1.0243157 0.9828067 5.244544 -6.3299494 -0.8061496 -0.29673824 7.479309 9.080916 4.607417 3.6686225 -3.233656 -1.2926958 6.5096645 -13.468029 11.184849 5.6795535 -6.0867033 6.3866973 6.235076 0.46010977 -12.116529 1.9661957 8.758306 2.0873065 3.5977848 4.041956 11.32649 6.972869 -8.639045 1.4849831 -0.2821624 6.0321283 2.0539649 -9.513461 -5.5307446 5.691948 -8.125155 0.9493207 -5.4295993 -3.0207474 -9.457821 5.963854 7.3461986 -4.5212197 5.4636984 7.204698 8.556758 -4.608663 -7.5752177 3.4214783 -4.9035683 -6.557156 -12.092405 -1.5368955 8.248086 3.3411376 -4.941204 -2.361147 -0.926942 6.4962063 -0.27127203 3.0627651 -3.8218963 -5.244437 1.111403 10.139449 -4.386987 -1.471398 -1.2824736 6.6263947 -6.571595 -1.3664992 7.632675 0.12317729 -4.325325 0.49280345 3.7020917 5.7168303 7.783685 9.452118 4.7910795 -7.833923 2.6450691 0.61008626 7.4106364 1.5114093 3.7879014 5.263852 3.2259674 0.707244 8.158286 10.231917 2.8564453 4.379545 4.6262217 -1.6748867 2.9666424 5.8868384 1.1596724 -2.7657137 -8.097095 -7.4350224 0.2155087 3.6799428 0.6106154 -3.74926 1.1353121 0.23767242 4.983776 -4.6601434 -4.5652857 1.4721076 -2.3810663 -7.50014 -6.0134244 3.269742 -1.9604399 8.534499 -0.072947204 -0.5741197 5.044395 -3.8987846 5.866006 3.065163 5.2783203 0.4810092 -0.22383651 -9.9352455 -7.648776 0.5945979 -2.2137053 1.182205 -3.9995909 0.98597926 -2.5225387 4.8081093 -3.9773483 -6.339655 4.6461515 1.9951911 -2.774207 3.7168975 0.9270819 8.395495 6.505852 -5.1932898 0.7000516 3.4844866 -6.783501 1.9893688 -6.2736316 -1.0532229 -4.207494 -1.1959143 4.214444 -2.1178179 6.8114014 -1.0596743 -2.8471673 -3.7593653 -4.161316 6.986539 8.051623 -2.3943815 -0.5669688 0.36042172 -0.9518121 -7.319592 -12.542105 -1.669219 -0.16106212 1.8802502 1.6867785 -8.408539 -13.386827 -2.6327615 10.934913 4.666688 5.312445 0.15597813 14.15775 -0.5019881 -5.4672036 -15.534458 0.14539939 -3.237793 1.4225124 7.0698175	24-methylidenelophenol is a 3beta-hydroxy steroid. It has a role as a mouse metabolite. It derives from a hydride of a stigmastane.
118796892	-4.447855 8.599032 -5.5105395 -6.2022586 2.715628 -6.7872753 -10.7286 6.6945395 -7.7111387 6.8923297 11.503771 -11.1112385 3.1417146 14.185974 9.022621 -4.951298 7.196655 -0.5464369 -16.873226 9.497978 -8.1294155 -4.004652 -2.397465 -11.175187 -2.6792529 1.115635 -0.30347988 11.597592 -1.7620406 -12.324202 2.2006304 0.85523474 0.98103166 10.181655 5.015287 6.4699044 1.5937372 10.550054 1.4454257 -1.5771236 -2.5010304 1.9429985 0.13091151 -7.312559 -1.5834503 -3.3658254 10.36917 -9.663661 1.7317482 6.009592 9.599121 -4.330526 8.894893 6.6571937 0.069381975 -0.80085784 -1.3318975 -3.6132655 -8.807665 -3.1228116 -3.3619287 1.371035 0.7329168 8.54902 -5.148804 1.6463257 -0.69096875 -1.3036431 -2.243853 2.1058683 1.3313088 0.76054865 -8.718899 2.935301 -6.1778774 1.1605568 -7.870423 9.120293 13.797443 13.509442 -1.1334231 -3.9189198 -0.1348553 4.8113613 0.41587657 -0.55493224 1.0018852 -2.0323164 11.60332 -4.1842837 -6.6894803 -4.618745 -1.3694853 1.8341845 1.6484699 2.566191 -0.7611345 -1.4347517 -2.2650392 2.3350465 -2.4563556 -9.140403 -7.8558445 -1.9470116 0.51620746 3.171498 1.6506717 -8.946018 -0.3694306 5.913186 -9.386953 -4.319861 -11.921023 -7.0431037 8.290662 -6.783392 3.3892763 7.593041 0.5175182 11.38074 8.716803 -3.1917646 -5.857981 0.31200168 14.536566 -13.947353 15.260347 8.242751 -2.7894313 5.392779 11.177852 -2.9346428 -17.023237 7.3431144 12.62361 4.413184 -3.147807 -9.4559355 6.9535666 8.82422 -7.470019 -2.2582426 -1.5875539 5.016818 10.957067 -11.157668 -3.3121877 4.4604397 -13.504623 2.964378 12.619422 -7.250606 -19.500446 6.7076216 -1.8996826 -5.8515744 3.9854252 0.7067196 6.455232 -12.473089 -4.4387374 -0.6569496 -13.510963 -3.0771487 8.542635 -6.2518497 14.810435 11.063517 -3.4287815 -1.7065171 0.71063834 -2.7369392 10.7744665 0.37781358 7.462781 -7.8884287 6.7787066 2.7697718 -11.044843 0.19428685 11.706831 -1.7441458 -4.6236615 -1.040424 9.27461 -2.958934 -12.425733 8.348177 -4.3995056 0.7729385 14.863812 -3.5192099 -1.4564582 -1.5877277 -3.2875998 -3.746411 1.9918109 -3.578263 1.3514706 0.80177873 7.150981 -12.203687 3.7464871 1.8860883 -1.321605 2.337347 0.6816353 -1.4111133 8.585039 3.8845768 -3.3444648 14.206543 7.4198947 4.6493554 9.650011 4.7630405 -2.7446826 6.4815454 -3.3017247 -1.7042333 3.6503959 -13.328437 -11.171578 -2.3509777 -11.541545 1.5420853 10.874653 -6.431551 2.6154883 -4.7528033 -0.15953372 12.336973 1.402248 -7.7502637 -0.9902481 5.1004286 -2.8391097 -0.961208 2.0714011 0.054301336 2.377524 -6.965111 -4.7328906 -2.8861122 -1.7309637 -0.9193251 6.742819 0.9757299 -8.068613 4.0349317 5.2016478 6.777807 11.325825 1.0029776 -7.4751353 -1.1579527 7.9377255 -8.492288 2.329651 -10.576406 1.6404763 -3.697057 -9.077333 4.4628763 -8.875417 4.0388207 -0.45845255 3.2586977 4.114978 9.067735 1.0089808 -3.7946877 6.408717 13.848906 17.435413 -10.419571 3.7636425 8.158768 2.597951 -4.0119886 -15.734897 -9.865504 -7.577183 10.500853 5.8755364 -3.0762367 8.640265 -3.7202563 5.9371967 -2.5935373 4.3910885 -0.15041552 11.553237 -5.706003 2.7428646 -9.967621 2.667978 7.6121607 3.6085231 4.0558567	Osimertinib(1+) is an organic cation obtained by protonation of osimertinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an osimertinib.
226966	-2.389037 4.4723597 -2.3603404 -2.2924113 1.2310067 -6.2629204 -7.9521923 3.4405732 -3.247272 0.9797781 5.46388 -5.7916107 0.26138598 7.4633036 3.7445138 -2.1138275 2.3889782 1.3188779 -8.958979 3.4960556 -4.812987 -2.0351675 0.83454996 -4.888017 1.9335194 -0.91227734 -2.9521632 5.8578963 -1.9776158 -4.17088 -2.1393785 -1.5380843 4.3118196 2.6100006 -0.46257627 4.896706 2.2051656 0.9209442 1.0119083 -0.63982224 -1.9734865 1.4806492 2.1051574 -5.425195 -0.91516423 -2.8048847 8.197854 -4.5704293 -0.75043356 3.0187974 6.0138273 0.6120314 3.6921782 3.0608027 -2.6010256 0.38461584 -4.8329887 -5.707589 -4.864087 0.86861193 -1.6906749 0.39808452 -1.2821934 0.93516827 -1.3128247 2.6119428 -0.46969622 1.7589085 -1.7378803 3.3938668 1.3712982 1.8275127 0.3656431 0.60098445 -1.7444806 -1.7340612 -3.589471 7.334633 6.3566246 7.1506577 2.7175612 -3.455579 2.269478 -0.8269672 -1.8284328 -0.8053514 0.96788234 -1.7761977 7.415061 -2.509826 -1.1169548 -7.842393 -0.924482 0.46998453 1.1085908 0.7953584 -1.4320993 0.4388979 -6.316719 0.5357947 -3.7676532 -4.129662 -4.7211742 -2.3019686 3.89939 1.6593593 0.5239076 -4.189977 2.183145 0.44556692 -3.3813808 -3.9116783 -2.935037 -2.4880357 6.1533575 -3.4305987 3.0423584 0.53583354 0.9244668 5.570574 1.66203 -1.858715 -4.4711084 -2.1927094 7.2854304 -4.7807236 3.1712272 5.021112 -0.70040214 0.58976126 4.2650685 0.8153702 -6.334925 2.005196 6.987323 4.14166 -2.724059 -5.024824 -0.34707767 5.267853 -0.7720634 -0.9235188 -0.2307735 4.146723 8.999505 -5.063886 -1.3912892 1.3738215 -6.1286535 -0.42081827 9.315327 -5.1940227 -10.477697 1.9882704 -1.9663612 -0.47351056 2.9375167 -0.99571544 -1.0863439 -7.499056 0.53065544 -0.8688548 -3.737514 -2.6349237 7.011606 -2.5254574 9.882889 3.6403341 -2.7151291 -3.3495286 -0.45695075 -0.47858024 6.0671744 -1.9921695 3.3510091 -3.6058214 4.1355233 -2.4461606 -4.972073 1.160606 6.9315686 -0.4020821 -6.1370897 -2.1727467 3.2740848 1.4767603 -7.4402604 3.3376079 -2.0477974 -0.7883427 7.8691845 -2.425704 -0.7699501 -1.4385676 -5.8607326 -3.0837204 3.4841406 -1.1101112 -2.336156 -1.7943779 1.7742339 -9.826412 1.3671794 2.4454534 0.87384117 1.742348 -0.28771466 -2.7496912 6.175987 1.7543913 -2.625668 7.650669 2.4325192 1.8396821 4.8913813 1.8128438 -1.8843716 3.2677588 -2.3116422 -3.2367866 2.7308052 -9.57682 -6.4957123 -4.4105406 -5.2358027 1.1511828 7.52209 -4.535594 3.0141208 -4.3740025 3.1114614 9.475251 4.112053 -1.7829082 -3.6831512 -1.0699805 -1.8746575 1.374558 0.469382 -0.5430381 -0.046234995 -6.935417 -4.9906354 1.227562 -1.4239601 -2.985376 5.281375 0.1521428 -5.849529 1.577841 1.4707634 5.400644 4.952022 -2.2241578 -4.286438 -0.5851213 4.4058824 -2.2207773 0.6685913 -7.998823 -0.9375494 -1.9209269 -5.203205 5.6186953 -7.0956974 -1.7885641 -2.7338488 0.51524365 0.37280464 5.3487034 3.2793617 -2.8158958 0.74946904 8.547217 10.520585 -3.6784256 3.7392552 6.3816648 -0.3433886 -0.7223998 -7.899382 -7.610562 -3.9006317 8.10176 1.909339 -1.4395832 3.699674 -1.1460338 5.234387 0.20986526 0.6345726 2.3609579 5.048671 -3.274071 3.5693374 -2.1399488 1.7084424 0.94247717 0.2161527 3.6882653	3-(4-chlorophenyl)-2H-1-benzopyran-2-one is a member of the class of coumarins that is coumarin substituted by a 4-chlorophenyl group at position 3. It is a member of coumarins and a member of monochlorobenzenes. It derives from a coumarin.
119058182	4.2578773 9.768211 1.4726517 -6.4264235 -4.5436788 -6.824151 -7.6220303 0.23676002 -11.5906925 8.290699 15.484891 -6.0941296 5.277654 3.2579386 2.3936615 -3.5580575 6.1210637 6.082684 -12.947714 3.661825 -1.0000553 -1.5979698 -0.11842561 -9.027808 -6.8153334 5.700034 3.2926037 13.430155 -4.755395 -6.429223 -0.49336475 -7.5147295 -5.1547313 4.5596504 16.560184 8.603961 1.1454796 8.418774 -0.82907337 6.5580616 3.1407297 -10.852028 -2.3614123 -1.2529813 -8.854053 3.9915597 0.4424743 1.3203036 -4.3924575 3.8961267 10.543436 6.6685443 8.618889 7.026191 2.6668634 -5.289634 -1.4252989 1.6103309 0.56774306 -5.063478 1.0646563 -10.378058 -1.6285187 12.769862 2.1546092 1.249631 3.8109207 0.36155045 5.178193 -13.548659 6.250794 -0.8463927 -4.9767957 -0.22175838 -2.187836 4.557302 -4.488595 9.304742 5.1797547 3.9053988 -3.7769175 0.6321814 3.6060333 12.356302 2.6604493 -1.870566 -3.3968327 -0.62515694 10.3564415 -9.429534 1.3095989 1.9780729 8.601108 -3.546778 -3.5863206 0.13726631 -1.603155 1.6568114 -0.2459028 3.514501 5.0274076 -0.35222405 -5.8471723 -2.444509 -8.3824 5.8187537 -2.2600696 1.246786 5.4289985 6.964215 -5.5832944 -0.6224273 -13.18054 -5.902146 -1.2277967 3.096955 -9.9852085 8.702694 7.1875496 9.967414 16.114614 -0.53759474 5.952922 1.7991841 10.896728 -20.672394 10.470209 15.483782 -7.311636 11.176608 10.520677 -8.963826 -4.9191537 1.1319785 8.532699 -5.5308805 3.4469938 -1.2898813 12.2300825 4.681283 -1.7382828 -0.096611366 4.182526 5.5580645 8.8066025 -16.599554 -3.6272871 10.225358 -7.3710833 -2.059269 -2.122049 -3.0311637 -12.241878 2.1583714 -1.724265 0.797384 -1.7735571 8.661299 14.193994 -4.105923 -11.22177 7.9989934 0.7624781 -5.649848 10.2005005 1.0720608 1.3546628 10.675192 -2.8462076 5.751254 -1.9629809 7.7633843 -0.78663665 4.0219884 0.10648649 2.9593837 11.794078 2.7293534 -5.911952 -4.732286 0.77103734 3.2837498 -5.4851737 0.06645605 7.846146 1.5589082 -5.023278 -1.9345703 4.807968 7.9949555 3.0801182 11.46721 1.834047 -2.8814356 3.2098935 7.3162394 8.238394 4.106674 6.545811 2.512783 1.1508 3.4147842 2.5239277 -0.80264795 4.8969803 -5.0364223 1.1902931 -6.642117 4.489256 -3.9169436 -3.3427193 2.905838 7.8288713 -9.824309 4.944502 -4.756065 3.076533 -9.150362 5.489445 -4.412082 -4.051351 10.523465 -6.4420223 3.452613 -17.213667 6.0864377 -9.011027 -2.2433288 -5.5957828 6.00171 6.7127614 2.2791274 -0.33012772 -6.02738 5.083694 -1.091485 10.674919 -4.4328303 -9.5357065 -8.292983 -2.9361136 -0.93103516 1.588884 -3.1832387 0.21500859 5.68932 -4.6029963 1.6720082 -4.8720016 14.023399 11.030541 2.9164062 -1.3411072 2.9903934 5.3183103 -6.717537 11.746733 -1.4414072 -9.999565 -6.152718 6.629791 -4.6824727 -4.523169 -4.1916575 1.4229461 3.74016 9.404101 -3.893788 9.652299 -3.071551 -5.6378284 -1.3277085 -0.39593446 3.484286 -2.1124856 14.298678 1.508543 3.8094206 7.640137 -5.7768726 -8.559226 8.834932 -4.652206 3.636408 8.44007 9.708105 0.6338041 -5.776816 7.5214634 8.269339 5.219127 2.203059 5.7938004 -2.5610223 3.844503 -0.67929786 1.2474407 1.396108 0.6329735 0.5564215	21-HDoHE(1-) is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxydocosahexaenoate, an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 21-HDoHE.
40479693	-1.9515033 8.380355 4.500462 -3.561025 -3.4763165 -16.27336 -1.5381056 0.47414386 4.2283797 1.8570255 3.2913673 -7.063073 -6.0457225 4.958507 0.6612832 -1.0121176 0.46600258 -4.7695003 -18.086588 8.033446 -8.003956 -11.07514 -6.430177 -6.0057416 -6.64686 3.296005 2.6817129 4.947772 0.076216415 -6.742555 1.5375206 -5.1727057 -0.119055055 6.4224553 11.845816 2.830138 -3.8471103 7.2698455 -1.1662263 3.8089767 -8.069687 -0.3996279 -2.4689045 -0.6153557 -3.45031 1.2411128 -0.36520627 5.404939 -2.4487221 13.2994795 7.840366 0.036277145 5.527797 1.2812047 9.359161 0.36107656 1.100645 6.11967 -2.8895965 -2.2350307 0.70620185 -7.1357207 3.6713498 5.563085 -3.917584 0.53379095 5.1099906 2.1049347 -1.7853286 -3.8932247 1.647814 6.6572633 -6.1087537 1.7122276 -3.4037783 -3.0417612 -9.505965 6.0143456 -1.1775972 3.8221436 -6.739697 -6.249619 -2.3960185 2.4582417 3.9840398 -4.522609 6.1598063 5.174645 7.6103973 -0.640056 -0.98803437 -3.5387683 -1.2734495 2.2100208 0.19109142 1.4753088 3.346709 2.9844532 -2.8958774 -0.89176816 7.492023 -0.19976526 -8.720499 -4.1414084 3.7092216 -1.098073 -3.2072275 4.978986 0.4082764 1.6180229 -4.3576655 -1.3990214 -0.03686392 -1.5423887 9.49774 -5.589044 -3.8300576 3.871703 6.85841 5.6240354 6.743203 2.675837 -10.010993 -1.8929889 2.6180303 -10.664011 10.507936 9.8993635 -7.8539786 3.5155644 2.6844335 3.8910441 -8.112862 8.379862 14.096834 1.0033346 1.5218127 -2.4061847 13.691882 4.9504857 -6.2550535 -0.3816689 2.4831746 5.353607 15.964283 -8.199666 -3.7082624 9.258337 -6.000913 1.5249482 5.0318847 2.3417752 -10.179309 2.491719 1.8826861 4.3708725 11.628011 6.6897135 12.0062685 -3.2736742 -11.301787 1.3480612 -3.8417008 -4.2199335 3.7166848 -2.2651286 18.533068 2.876642 -4.7954664 3.001069 2.8461099 9.05647 4.847683 -2.8567894 -3.343183 1.0118483 11.651247 10.357336 -3.4851458 -6.737675 -4.9219294 -0.15394464 -8.839714 2.5511434 2.0510828 -2.2293534 1.6845121 -3.5527089 4.554273 2.105526 6.2124643 6.75356 1.702693 1.3575811 0.051001042 5.149506 2.8894372 2.3932538 0.58481395 -1.0556903 -0.19198656 1.9336451 5.12673 7.606313 5.352069 -1.3094312 -1.8337672 0.69552046 2.3413568 4.469638 4.394043 -2.8202662 -4.7691803 -0.24420898 -2.8862202 5.648976 -4.127299 0.7086417 5.580193 -4.3456483 -1.920204 -0.45292884 -0.10600497 6.816618 -6.451758 -5.124126 -5.874169 2.9572775 -1.187147 5.1325517 1.3578291 3.2673154 -0.443272 1.7134782 1.5660506 -3.4787672 6.9970617 -0.053912714 -9.013372 -3.8295436 -1.4644504 -1.9031132 -0.19910876 -2.5805504 9.474856 1.7310041 -2.4622037 -3.297625 -2.977204 0.7509601 5.1166406 3.6735837 -3.2151291 5.929001 3.6249638 2.4405255 1.9625779 -8.581495 -3.1272624 4.1345162 -1.615506 -4.8647366 2.2978344 -0.598478 1.0977764 -0.33890542 5.5151277 1.8241224 7.8349395 -4.174029 1.5188022 0.008652285 -2.2673104 1.1743106 12.786401 11.646542 0.026642323 -6.098337 2.287082 2.454115 -0.27332497 -1.2799996 0.12813675 0.82811594 10.411179 -4.1059966 -4.488696 -1.1541898 8.679395 3.2812836 5.6928067 -2.8583272 12.745706 -6.956825 0.5219506 -11.319383 -4.019589 -1.4386897 7.3470025 3.3017907	Lactobionate is a gluconate that is the conjugate base of lactobionic acid arising from the deprotonation of the carboxy group. It is a conjugate base of a lactobionic acid.
46187190	2.0637364 1.7137498 -1.1961061 -1.8393972 -4.0245852 -2.5122905 -2.4176226 -2.7861052 1.706301 3.5685306 3.1621408 -3.4948075 -2.2915106 6.822949 0.8399704 1.2524624 6.495609 -1.9509168 -6.34039 2.689133 -3.5108595 -6.3910613 -5.3783736 0.6676841 -5.4811654 1.0969076 -0.8078804 9.1896925 0.33072972 -3.8641982 2.5967965 -0.16139266 -3.0821576 3.6850257 8.897998 -1.0242668 -1.5731044 3.1908112 -4.165053 -0.4750036 -3.6767888 2.0219774 6.3241568 -2.9870296 -1.072292 -3.147706 0.96821976 -0.20606788 -0.46506643 3.7483633 4.339263 -3.521744 1.9106176 -0.9888653 1.7051548 5.483265 -0.88376874 5.480732 -1.0071725 -0.18727192 3.7496204 -5.438285 -0.82144123 10.305604 -2.2607703 -2.0810373 2.5884228 3.1247485 1.4495399 -2.3829234 -5.048808 2.3665433 -5.975198 -1.7320352 2.7484534 -2.2106485 -1.1585706 7.225684 2.1786716 4.6182737 -2.6475804 0.6351656 -0.033472635 5.7389517 0.99129665 -5.0634184 3.814877 -3.0124276 9.021708 -3.1599526 1.7257677 -1.0810807 -3.0141733 0.49375877 -2.8293927 4.7817616 -1.490223 3.3746712 -2.2022288 -1.3337733 2.4929476 -6.575068 -4.6355634 1.0360703 5.0499387 2.5833344 -3.573038 -4.733513 -4.169016 5.3487844 -3.519185 1.1060554 1.2408693 -1.2767444 6.501938 -3.616316 0.7447019 0.2669694 3.219812 4.38494 0.31662637 2.8487396 -2.2719018 0.5255966 4.7486606 -8.062301 6.9521537 2.257606 -2.0527864 4.7179885 2.13309 0.79410464 -8.017988 2.3990288 6.5129356 2.0924232 2.6597764 2.647962 6.4813085 3.60288 -3.8764675 -0.48356828 -2.0073745 0.73428446 -0.9966092 -3.960059 -4.1027684 3.1429982 -3.017468 -1.2021383 -4.0941505 -0.34824294 -5.7100635 3.4697711 3.185351 -1.6015879 2.9763365 2.51018 3.8888369 -3.3956938 -3.1796591 0.49962643 -2.8532634 -2.6087835 -6.523821 -0.2281688 7.453428 2.1668918 -3.4661608 -1.7697256 0.4000537 5.0193377 -0.08091608 1.1909564 -4.1985655 -2.729584 -0.5696565 5.233862 -2.5213437 -0.1636638 -3.339296 2.8267906 -4.34533 0.07134402 2.5059872 -1.3660443 -2.165649 2.3853302 1.6449547 1.6945841 4.046816 3.605629 2.1457815 -3.9232316 4.127195 -0.71234053 4.642447 -0.20971563 2.063664 3.394487 2.344979 2.5619924 2.7095828 5.786657 2.960269 2.296601 3.4555972 -0.28352165 0.99965453 3.0666537 1.4343088 -3.301605 -3.4047532 -4.5140486 0.3618661 2.0333304 1.4523629 -0.9435088 0.1419904 1.9141204 2.0372262 -4.0437484 -1.2427137 0.28068414 -0.54895234 -4.7501044 -2.9277537 1.0204853 0.14628488 4.3731384 0.8087089 -0.478577 2.1317372 -1.0827293 1.9073244 1.516718 1.1150049 0.18359005 -1.901187 -5.1702256 -3.809685 0.9843888 -2.090882 1.789243 -2.5241191 -1.5398513 -2.1539836 2.6708553 -1.8081683 -4.8480015 1.8250295 -0.35722828 -1.4999369 3.003199 0.704373 4.328382 1.9694637 -1.5666006 1.4088659 2.7128725 -5.0361023 1.6672326 -3.165991 -0.36328143 -2.1889462 -1.6379555 1.1873031 -1.2734474 2.7577329 -1.1405375 -0.2084888 -3.0669649 -3.2210822 3.5462666 4.067541 -1.2606528 -0.88523805 0.22133502 -2.724703 -3.7787852 -6.795871 -2.0019097 -1.5452079 2.3715148 -0.06978102 -4.102723 -7.4068274 -0.787482 5.633127 2.5292823 1.546989 -2.2681923 8.458085 -0.5285615 -3.9813619 -9.057307 -0.30205345 -2.0949893 0.8232635 4.249168	(-)-10-epi-cubebol is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.
6440631	-1.5675192 3.4995282 -0.8753797 -2.6831708 0.24655916 -7.4046426 -7.6913786 2.12013 -3.4966424 2.5487132 10.430298 -8.817983 2.6619766 10.683678 6.7410483 -1.7946395 3.5299385 1.1441115 -10.221678 5.214444 -4.130725 -3.2745116 1.4310994 -6.4160614 -0.005930081 -0.88983375 -0.9205188 8.768999 -3.711799 -3.389211 0.035711646 -1.1458175 3.3694053 3.439411 1.6151488 4.141989 1.7217706 1.8496974 2.1251733 -1.466038 -0.45809123 1.7851233 -0.98222023 -6.8164363 2.9919517 -3.4901319 8.13609 -5.120663 1.6513475 4.2753034 6.701762 -0.43933487 2.2138858 3.1543746 -2.022409 0.6296778 -6.3801947 -3.7591434 -2.481389 -0.5712252 -3.2250795 -1.7299432 -3.2329926 2.241958 0.24053198 -0.24767905 0.77652776 0.7954911 0.16874371 1.7614595 3.4642324 -0.6494132 -1.35392 1.0890951 -2.668136 -3.148033 -8.550348 10.777391 7.57213 7.82171 1.8344212 -3.1239917 0.9574651 0.6490255 0.61532253 -1.2285864 -1.9753544 -3.7473123 10.067292 -4.1231103 -1.5459607 -6.472937 0.585277 -0.45285636 1.7078754 -0.4047371 1.2474546 -0.017812952 -4.6937056 0.93526804 -0.8252667 -6.7438703 -5.4291043 -1.5810326 3.312301 3.2752597 0.52086365 -6.121527 2.781954 0.21023378 -3.3804517 -2.1843622 -4.4839163 -2.212424 6.345677 -2.866343 0.5330704 0.37476835 2.172729 6.297548 4.1979847 -0.723901 -2.1308413 -2.1705198 8.465188 -8.075074 5.052327 5.653552 -3.8327231 1.6767281 2.9151092 0.345956 -7.3903847 0.14131466 7.8261733 4.571179 -2.6528924 -4.9739795 1.8420978 7.301853 -2.6361454 -0.5097424 -1.0400596 4.0405016 9.716593 -7.5994444 -1.6787122 1.1247814 -5.855403 0.3089748 7.473821 -4.0988398 -12.265835 3.7663932 -2.3688045 0.86016923 2.4202526 0.98139036 1.2961868 -8.096375 -1.9592204 0.7187422 -0.9288691 -2.92241 10.701369 -1.8402996 8.498159 6.062899 -2.7596116 -3.4235294 0.48682863 2.9315395 4.614489 -0.873059 1.5952195 -1.5080296 5.181726 -0.1558251 -4.005228 2.3008034 5.37675 -1.2540865 -8.39676 -4.162551 3.3069952 -1.0036026 -8.217596 2.351606 -1.2350261 0.6256651 5.560068 -1.2375721 0.7621304 -0.40841576 -4.6562867 -1.3302283 5.336234 -2.0017738 -0.35629213 -0.42657095 2.7577605 -7.084823 1.6513796 2.6463678 -0.6422831 -0.034969717 -1.0678365 -3.542134 5.616373 1.3033923 -2.696422 6.303193 2.6735725 -0.6795788 4.7139525 1.7276808 0.016976394 3.5574315 -1.2924228 -3.405726 2.7941966 -7.375917 -7.0581203 -3.319794 -6.001448 0.99798995 6.76099 -3.1557648 2.3465955 -3.8248725 3.9758947 10.709411 3.783418 -4.033617 -3.2841446 -1.4321493 -3.1049087 0.89228475 -0.61179906 -2.8126452 -0.00617373 -5.713514 -3.8227723 -0.8598572 0.102391034 -1.1658237 3.0436532 -0.2503734 -4.891473 2.2264917 0.42934492 6.2906775 5.0289197 -0.6619367 -3.522106 -0.74410546 3.3297107 -3.3692763 -0.05924216 -7.7700787 -0.034638748 -4.777593 -6.2544956 3.307096 -7.543596 0.56778514 -0.5910372 0.62981594 1.2805055 5.1410584 2.4199388 -4.3983636 0.3498096 8.801593 7.9173775 -2.7124243 4.561124 7.231117 2.5465064 -0.94403523 -9.509374 -5.237737 -5.374343 8.626539 4.831622 -2.5058527 3.613344 -0.5670828 6.2966323 2.4426627 0.47974366 1.998931 5.303447 -1.9341979 3.0997083 -3.1146765 1.1824751 -0.5732393 1.1998031 4.7912645	Rataniaphenol I is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a monomethoxybenzene and a member of phenols.
7009566	0.43790364 2.2245831 3.3159606 -5.960581 -0.5466906 -7.6811185 -0.77334034 2.9033246 -2.9352152 2.8708634 4.3195057 -5.4837203 0.30279404 -2.6330624 -1.8766797 -3.7392356 -2.8117065 -0.89982975 -3.6921232 2.03221 -8.044462 -6.2695804 -5.5306325 -7.6347823 -1.602263 5.1910977 3.6874037 3.6752837 -2.627079 -6.7801156 -2.3991456 -6.446299 -0.12499256 5.597989 4.1720595 2.349685 -2.757848 4.7898507 1.2046181 8.84219 -2.0815308 -4.820777 0.60612696 1.5653392 -5.972649 1.2859088 0.42443544 1.7089773 -3.4606118 4.1432953 6.7827544 -0.0005927682 3.2436187 4.4082932 5.498407 -1.4620873 3.7194488 -0.035175785 -1.6863229 -0.29096702 -0.54328626 -3.2375996 3.182442 4.2608285 -3.2928114 2.770603 2.19529 0.42500988 0.7294988 -0.4897503 1.3246764 3.7793756 -5.2517157 -0.7446901 -4.805522 -0.84600693 -4.0962467 -2.1373882 -1.3193402 2.8926287 -5.7783794 -3.844427 -2.0843067 3.2073061 3.0617173 -3.3982627 -0.25701988 5.1380525 0.52642757 2.6350424 -0.7637794 3.311068 -0.5949949 2.9308162 -3.111286 0.9459151 0.5548217 -1.484064 -2.2179203 0.9151315 1.6142001 2.738984 -2.697222 -2.6051183 -2.456486 -1.7288085 -0.8139906 -1.2258632 -0.4725104 5.2412357 -3.7706366 -2.8039002 -4.61399 1.665409 1.6138871 -2.1835148 2.1070194 1.0750268 4.351123 3.5461695 4.4500794 -0.040085495 -3.2394283 -1.9169929 1.5920281 -4.8796234 7.67468 7.500835 -0.5251681 0.90710396 7.0383697 0.116772205 -4.3149643 4.8546457 2.2779539 0.010376371 -0.28893676 -1.0317035 9.638495 -0.7751243 -0.61512953 -1.1783351 2.6769025 7.788643 7.4109597 -5.4231973 0.73128295 4.343251 -2.8493268 1.2769337 -0.3772862 1.581442 -5.1481657 -0.43056837 0.30561793 -1.1331714 4.343735 2.7441435 5.3533525 -1.2253721 -8.895295 2.5804896 -1.6300709 -6.3632135 1.8538208 -6.652306 5.0934215 3.886951 -6.1260858 3.2575345 -0.6527059 4.121246 -0.33937192 0.36494488 1.080154 -3.3145225 8.233758 5.595256 -4.735916 -10.276293 6.6250715 -0.044597827 -3.3030636 2.6430748 3.2416122 0.84442014 -4.3982086 0.5138179 3.025557 5.551834 6.318089 7.910371 -0.04378239 -3.1501493 -5.566962 1.4000715 0.2752906 2.749393 2.3597605 -1.742832 -5.884059 -1.6827548 1.9731858 4.827646 -1.9761413 -2.2415786 3.6216486 2.0279605 3.1777616 3.2384808 -1.9714367 -0.65856653 -0.029178895 -1.2830951 3.4900253 1.8329891 -6.8118215 -1.491544 2.845118 0.77591527 0.5191405 3.9349844 -3.6186562 2.1903758 -9.56752 -0.17775275 -0.7741698 0.5573049 -5.302367 3.7697957 -0.22673734 2.9719858 -6.086047 -3.1971195 3.538238 0.29923028 5.0158043 -0.9293463 0.38966838 2.1570053 4.602687 1.0803789 -0.45807263 -2.610497 2.2578905 -3.6979227 0.58246946 0.6713616 -4.599142 2.4874318 5.851224 2.1045065 -0.4139911 3.596327 -1.9966398 -0.410453 6.531573 -6.0664387 1.4938638 -1.7035141 3.0256937 -4.0749664 -0.97107756 -1.7941731 2.0032194 2.5588799 3.425989 1.423376 8.225444 -2.4281995 -2.1830277 0.34380326 5.7535167 6.434002 6.390865 -0.7498525 1.6032989 -0.5925202 -3.0201077 -3.4458485 -3.565024 -0.6709585 -3.3564038 -0.026114315 6.0697203 0.8428596 0.24038123 0.49676412 3.685369 -0.001521878 11.28679 1.9280884 3.7054458 -3.5776594 -0.96247303 -5.1834006 -0.1959933 0.46096995 5.871293 1.1677477	Gamma-Glu-Met(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Met.
102303871	10.651811 10.325774 2.269503 -17.566998 -12.334238 -13.421131 -14.842506 3.6687317 -15.867842 20.624062 26.739605 -12.123117 18.094185 7.923754 10.42464 -15.218364 14.834695 -1.0315986 -25.242575 -0.3764069 0.61461556 -12.728871 -8.84978 -18.58496 -16.285486 -0.96646225 17.47596 34.92615 -8.18461 -16.338264 -5.2117105 0.7209265 -4.251182 3.94388 26.942965 11.4800205 4.5062995 2.903299 6.9900804 4.0685797 12.149556 -3.8844595 0.87821215 -8.792999 -4.9210434 9.760846 -3.0060143 -1.0264562 -1.9479413 -0.5369261 16.55377 1.30402 5.346669 11.321908 5.1376433 -2.2552166 -8.252563 2.095945 3.3951669 -11.542734 10.624817 -6.2569485 -0.80476236 18.06333 -6.5536914 9.533674 7.5277596 -2.0770533 14.821234 -11.547089 17.354834 4.3818216 -25.387348 -0.03572987 -9.134853 -1.395191 -20.754126 11.412705 9.282723 4.37473 -12.126285 2.0511317 -3.045436 18.735365 4.434791 -3.4136977 -7.1358266 -9.334327 14.178157 -2.1582801 1.3031285 3.96458 15.331396 5.7894244 -3.0571733 0.7546536 4.2750187 -2.2696187 -2.944957 -1.0008178 12.261456 -5.476904 -12.579577 -6.5338497 -7.408823 10.636144 -6.054335 -0.27014542 10.008152 7.411408 -4.1975274 3.0639732 -24.746058 -12.261483 -2.40836 -9.795067 -12.085179 15.614925 11.324821 22.724514 17.307507 -2.4526749 22.535599 5.1663046 8.823405 -27.580671 16.008066 15.849587 -5.4825006 13.869112 7.2198987 -4.069095 -21.190022 12.053439 14.227962 -7.8700666 -4.095665 -0.6797037 33.82172 16.249428 -7.3842435 -0.19480412 2.5079477 14.16878 13.931908 -44.355076 -9.293998 8.606365 -15.831234 -3.925991 -14.381514 -1.3350105 -22.936268 14.136831 15.100097 -10.715714 -2.0656123 20.105335 26.45462 -9.574855 -21.087492 14.925349 3.9062128 -16.480818 8.152091 2.9950056 3.1556578 23.389183 -12.582108 2.3115559 -0.21113603 26.607597 -4.4368386 11.834261 -11.622698 -0.7306569 22.589321 14.833725 -6.7630343 -8.804091 5.858726 -1.4937723 -19.119596 -4.0981092 7.57076 3.5354743 -19.356325 1.9405141 -2.167285 2.0654833 7.6746035 21.11721 10.755581 -8.907087 11.942332 11.622333 22.513386 -5.0292673 11.914991 10.793926 6.832531 4.7517495 3.2799883 6.0525155 -5.1544175 -8.305693 7.8921685 -12.6564665 12.011914 -5.3466063 -6.094228 9.438418 9.098372 -12.073461 10.991429 -5.156712 6.1673408 -8.571209 10.84945 0.14786436 1.5323454 20.438398 -13.630957 5.4680023 -18.681332 15.185796 -7.9752564 5.719783 0.24202433 12.888226 2.0645137 7.8465896 -1.0559919 -11.991124 5.544618 -5.836333 -2.4901657 -14.6256275 -12.790798 -21.045706 -6.1267095 6.0019875 1.4401646 -11.157942 -3.8071473 13.606232 -8.249269 1.708537 -9.722741 14.536462 5.787739 4.805409 1.660334 3.2047997 2.303504 -9.377231 11.308971 -2.306489 -7.2233295 -7.1438746 -0.5582701 -16.199001 -10.223205 -4.15683 -5.0650754 16.583067 17.141407 6.953594 11.244771 -6.1002088 -11.333594 -7.7849364 4.5252714 7.941429 -6.4568353 11.131267 -1.8784795 12.707578 8.230385 -1.486965 -24.966038 25.513851 -11.122756 -0.40806872 6.469135 2.1380014 -2.7008853 0.99655676 15.05129 15.839598 14.25551 8.747775 3.6705105 3.840739 -6.0158725 -8.988382 -0.5372572 9.072632 8.908494 5.7969227	Nonaflavuxanthin is a C45 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C45 carotenoid and a primary allylic alcohol.
6992017	-0.2637419 -0.077047266 0.93127084 -0.102172494 1.1553497 -0.030304126 -2.457463 0.17861578 -0.16547537 1.4649912 0.89268196 -0.49808043 0.72340846 -0.747674 -1.4607397 -1.507526 0.21295999 1.4908285 -2.7291558 0.074067906 0.51255 0.93925285 -2.1356125 -2.122428 -0.2786112 1.2450202 -0.45023912 1.1090002 -1.1835059 -1.4846913 0.3953454 -1.4162116 -0.72834516 1.072174 2.2412465 -0.94582546 -0.4922694 2.2208095 1.1303533 -1.142859 -0.1970461 -3.0714548 -0.94736755 -0.2512653 -2.3392696 -0.14588475 0.6322228 0.8286514 -0.95709914 0.35435703 2.5536458 0.21732062 1.4931695 1.4344361 -1.2047708 -1.5961403 1.0210043 -0.35992423 -0.27357864 -1.1602771 -0.6584067 -1.0770144 0.56258965 2.0576632 0.6466203 0.592073 -0.046482585 -1.1072919 0.20089838 1.0414774 0.355995 1.1487668 -1.217088 -0.24355057 -2.385199 0.80898625 -0.9413736 0.1645753 0.65486825 2.3639493 -0.47810772 -0.27240625 -0.5201226 3.513891 -1.2248969 -1.0684428 2.059297 0.8170658 1.7953773 1.2247086 -0.28257945 -0.5187208 -0.63154256 -0.4142418 -0.91388774 -0.6951756 0.34832454 -0.40114725 0.11133979 1.1829475 1.5479584 1.8050799 -0.18536097 0.023659393 -1.426173 1.1052053 1.8453233 -0.22218838 0.1619767 1.4693806 -0.67151695 -0.3876506 -0.85409 -0.6549753 1.7665143 0.30019256 -0.20993061 0.1024936 0.91320777 0.99755275 2.317316 -1.295316 -1.146924 -0.14310133 0.6062948 -2.1361673 2.2472885 0.85037535 0.78900266 1.1310548 1.1307294 -1.4909176 0.030733231 0.16067132 0.8447466 -0.5148368 0.38640052 -0.20772806 1.9588441 0.4116434 -0.63160837 0.5539754 3.2656875 1.0233252 1.4825352 -1.1169447 -1.2261152 2.5488265 -2.6271873 0.371441 0.395228 0.30946434 -0.5094009 0.030381337 0.6644725 1.0170194 0.30570936 1.9385793 1.0298518 1.2528605 -0.6421669 0.4066045 -0.056534633 -0.20321707 1.2986798 -1.4324296 1.1108215 1.1472595 -0.2612341 0.9037846 -0.35715327 1.3516891 0.748426 -2.3581715 1.0631614 -1.3296669 2.669604 -0.623685 -2.458337 -2.789494 0.7560681 0.7461717 1.0647942 -1.0832405 1.0828202 0.46017957 -1.018766 -0.18188672 1.7697967 1.2765273 2.8515549 2.358781 -2.3034575 -0.30958456 -1.8726531 0.43355122 -0.94279057 1.6515279 2.9329314 0.2727193 -0.7189114 -0.032867223 0.91642547 0.0437952 0.015363157 -1.3091791 -0.5859429 0.030664671 0.38991922 -0.11522923 -1.2864783 1.5389087 0.39138865 -1.2657032 0.5409977 0.6303236 -1.1865917 1.3249393 1.9667735 0.004056805 0.739766 0.8669104 -0.07234997 -0.060751013 -1.65622 0.55744123 -1.3887682 -0.99118364 -0.78641176 1.984294 -1.3030479 1.645262 -1.1670696 0.29845574 0.2833017 0.35677564 1.2743738 0.30411136 -0.29558265 0.72675765 1.9479865 -0.96337247 0.6281202 -0.7849627 0.28770164 -0.45255142 -0.13589022 -0.25044274 -1.8668872 2.0841355 0.5692973 0.31588733 1.9926103 0.9900955 0.6545749 -0.33851257 1.0826133 -4.3146725 0.94564545 -1.04971 0.2877065 0.012645662 -0.46911353 -2.1622298 1.7472606 -0.731542 1.84345 0.85083944 2.219525 -0.52356404 -0.36968285 0.25203314 0.7856354 2.722085 2.7973356 -0.09460375 0.5283953 1.6227931 -0.6769202 -0.71328914 -0.7524841 -2.3509989 -3.555714 -0.98049915 2.0158663 0.3875006 -0.6256635 -0.7086736 1.0415924 0.7131065 2.1801417 1.4115895 1.7700629 -0.4672119 0.79783607 -2.362659 -0.53564286 0.7220032 1.9442792 1.0831462	Beta-ammoniopropionitrile is a primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of a beta-aminopropionitrile.
4475714	0.36292577 1.5317881 0.08278617 -0.1693159 -0.7671362 -4.7532115 -0.47889912 -0.5093277 3.5517242 1.8063961 -0.26158893 -1.3370891 -2.3943279 2.7072802 0.89936674 1.3532407 2.213391 -2.0217242 -6.1700835 2.7921915 -1.4471136 -4.407626 -3.3419244 -1.298492 -2.7320542 0.4331635 0.11399183 2.639297 0.9409431 -0.7084547 1.8238595 -0.4275911 1.5028452 2.6076968 4.854272 -0.30837297 -1.388559 1.9357008 -0.6538913 -0.42827693 -4.2860174 1.0380397 0.5247419 0.9278997 -0.26454106 -0.2860958 0.93146074 1.1062298 -1.4067054 5.4825196 1.9124987 -1.5914589 2.5504088 0.067564525 3.010363 0.87091416 -0.9863028 3.411605 -0.8053007 -0.2203949 1.5835955 -2.7252243 0.065313086 2.428032 -1.2382157 -1.3156735 1.3890817 1.7186172 -0.34342507 -2.9744027 0.065912366 1.0267181 -1.9027585 1.0618651 1.2657311 -2.0520434 -4.0877 3.5185568 0.88926834 0.008092426 -2.3164048 -2.4192424 -0.93950856 0.59310603 0.59566617 -1.1177609 2.2342184 -0.14739215 2.5273104 -1.2472501 0.12595436 -0.959057 -0.38023496 0.29566813 -1.4453579 -0.54444635 1.9331073 0.04193905 -0.25773555 -1.6007464 2.3416924 -0.7468003 -3.5726464 -0.7250649 4.4369984 1.2079582 -0.89126855 0.6918989 0.30112562 1.0355357 -2.1429422 1.1457645 1.7900852 -0.3872524 5.087989 -3.1313329 -1.5001068 1.6131787 3.3794854 1.7507588 2.1364005 0.6085117 -2.9798226 -1.9526753 1.7912052 -4.8624754 3.1200128 2.7580664 -4.124236 1.7728767 -1.1139302 1.5054631 -3.6101413 2.9736729 5.4096336 1.1985761 2.2289398 -0.86783516 3.5707269 3.7661119 -1.1034597 0.32431096 1.1868354 0.98086154 4.159694 -1.0625305 -2.2746782 3.9172668 -3.217638 0.19685365 1.961823 0.9630046 -1.9838649 0.6173579 0.16305937 1.4738593 5.292379 2.1007822 4.490906 -1.6965746 -4.789676 -0.17922847 -2.0236065 -0.44258207 0.3782496 -0.5831115 7.0407667 2.0212705 -2.6819282 -1.0993485 2.2276564 3.144336 2.1141438 -0.7548765 -0.8946321 0.5524439 2.9030929 2.817259 -1.1712736 0.79129595 -3.0389776 0.14149176 -3.7106366 0.07693112 0.50813115 -0.57016635 2.3153179 -2.968892 0.6422838 -0.60800254 2.0186882 1.2892812 1.0041933 1.5348796 0.003748089 2.5999475 0.8572224 0.79282606 0.8063237 0.18703315 0.4344496 0.393858 1.555575 3.3818212 1.7747877 0.07822053 0.014614409 -0.23184079 0.1333219 1.9469979 1.1032457 -0.6364704 -2.28028 -0.6591458 -1.425299 2.5884967 0.6198351 -0.39577633 0.43976444 -2.2484045 0.19045362 -1.3592005 -0.8396208 2.8954644 -0.6702692 -2.763395 -1.9856956 0.7703968 0.95911986 -0.44670975 0.9474447 0.15121578 0.9610085 1.8757699 -0.981856 0.15458114 2.2061334 0.61358845 -2.9789243 -1.6492733 -1.6277158 -1.1340783 -1.3503661 0.8964389 2.7572877 0.6816873 0.58616054 -0.75371546 -0.88048637 -1.2425336 1.0371332 0.9162247 -2.223566 2.0434475 1.4500611 2.1941502 0.69312227 -4.1424384 -1.7109544 1.4990767 -2.600733 -1.2402784 0.5051806 0.22534509 -0.2515052 -1.2490579 1.5851244 0.5607418 2.2791293 0.788921 0.54003006 0.10541561 -0.30647087 0.05519084 4.3190026 3.524741 0.5028448 -1.8924972 0.5968141 2.0348783 0.10661737 -1.2785941 0.65965587 0.57016784 1.9393328 -3.3070173 -2.43489 -1.8781471 2.9926245 1.2300022 0.42177972 -2.3103795 5.533574 -0.39663488 0.49651802 -4.8695655 0.017903894 -1.7462571 1.5610151 1.1788368	2,3,4-trihydroxytetrahydrofuran is a triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4. It is a member of oxolanes, a triol and a lactol.
443921	-5.4782586 11.815225 4.488573 -3.2302597 2.1355155 -32.693535 -4.215069 0.18369494 13.464736 4.213273 6.110244 -14.869695 -11.180592 22.928001 15.21538 -0.62356395 11.978439 -9.262079 -42.199783 18.406834 -10.043171 -23.937042 -9.182638 -13.097838 -9.327934 4.108176 0.3236972 14.4790745 0.37100047 -7.9844866 2.4116385 -1.1036909 8.963323 13.031199 20.42625 3.3550382 -4.9967155 13.196638 3.483512 -3.0651906 -16.229803 4.744319 -3.5431743 -6.2506094 1.1413012 -2.0152948 7.4719386 1.9415478 2.5524616 32.21495 13.771975 -2.7687874 13.611663 3.1276934 16.438894 4.2715297 -12.049143 7.3013415 -6.3009534 -1.9791889 -0.4121846 -11.547085 -2.844964 7.5856776 -6.2914643 -2.6950638 4.5493994 6.5514402 -4.3141627 -6.1501436 5.6344795 4.654466 -10.824818 7.3880224 -2.005635 -11.094171 -26.021282 25.25611 7.232176 9.928767 -7.9959445 -13.302804 -5.269977 2.4180975 6.7985964 -3.4216669 9.628782 -1.1114818 18.409668 -9.732751 -2.6331244 -10.18027 -1.1879027 1.4298335 2.2992485 -4.171824 11.666878 5.2230787 -5.0095425 -3.1987925 11.735851 -9.590291 -23.302635 -2.9116497 18.12149 6.8818965 -1.0123965 -1.8500564 5.7320232 1.5367851 -13.264515 5.352768 2.9861727 -3.7986572 26.656567 -16.598703 -3.461053 4.436688 15.532911 15.412463 16.6658 3.1907485 -19.465998 -7.0708284 14.368231 -30.578096 21.604898 15.799549 -21.617205 9.824339 0.10945253 5.4824953 -21.43153 15.018744 37.206078 13.063274 4.8410187 -10.30137 20.313787 23.413836 -13.514757 -1.7250507 2.2972565 8.138541 36.59324 -14.749696 -11.071388 17.14617 -20.699066 4.567731 21.676632 0.72033095 -25.704393 6.8755383 -5.7279434 12.622614 26.854614 10.621428 20.169397 -14.865094 -22.096233 3.042546 -9.4417715 -4.1225038 16.55182 -5.140312 43.118767 12.253121 -10.612803 -4.9951973 9.291396 15.275642 16.184147 -6.238426 0.09303418 1.8550532 17.656477 13.245146 -7.864575 2.9960935 -9.326057 -0.429928 -21.909048 -4.3393316 6.186612 -7.2855024 -1.4652282 -7.003043 1.3299278 0.16217053 12.995108 4.583367 3.9456291 8.674361 -6.5595784 7.6680293 5.390615 -1.5525789 0.39199677 -1.3598593 4.8673983 -9.994674 9.76604 16.048676 5.0158715 -1.987823 -7.457512 -0.60291505 4.5391865 11.202528 0.86969304 4.1753316 -10.026701 -4.5661483 -1.9395088 10.289753 -2.7806776 6.2706304 4.8731236 -12.468963 0.059472993 -11.574088 -5.4264445 8.074172 -9.335136 -13.586589 -3.6644564 -1.42313 8.342329 -2.06059 5.004872 12.143822 7.3248277 0.31796885 -8.8399105 -0.5950745 10.685972 1.9461257 -15.373291 -9.397374 -4.055428 -10.385308 -7.052772 -0.8080328 13.323624 1.8154992 3.9766955 -9.636216 -4.4413476 -0.9036764 3.6911225 10.992736 -3.7075782 9.524003 4.6271834 10.840277 2.4237607 -23.39431 -6.4330297 -1.4612833 -10.560637 -10.478832 -1.8328054 4.6211543 -6.558195 -4.260236 7.571093 4.8202553 9.584445 4.73688 4.3702674 -2.828052 -0.6913399 12.913639 26.900492 14.969567 3.421935 -1.7163045 11.100147 6.5611515 -6.5310206 -12.657259 -2.9284132 6.21332 16.925459 -14.870767 -2.387929 -7.4774904 21.353872 6.096294 3.0783217 -5.196497 27.283184 -4.0369964 7.8736067 -19.3295 0.8429005 -8.771557 11.310578 7.8234367	Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. It is a rutinoside, an anthocyanin cation, a disaccharide derivative and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.
193395	-1.0455282 5.8402996 3.2570133 -1.6617256 0.20207494 -10.672214 -0.19679989 -0.11795476 5.1466646 2.1197433 0.8020288 -3.584153 -5.501302 3.2737849 1.9742045 -0.6624532 2.2003849 -3.6246617 -13.601564 5.9757447 -3.8683481 -7.7477713 -5.14923 -3.9743607 -5.1737432 1.3575212 1.2347137 2.949134 0.27967978 -3.7146766 1.391362 -1.7292229 0.054267555 4.78852 9.3416395 1.8304274 -2.5439208 6.2463117 0.3743491 0.15450029 -5.918185 0.43771344 -1.3961678 -0.0465955 -2.2950945 0.6270771 -0.35603583 4.308984 -0.43509573 11.727292 3.9251106 -0.13635592 4.9527836 -0.16164006 7.062135 -0.016635343 -0.516922 4.9868574 -1.5885437 -2.1882107 1.3791525 -5.58846 2.3130803 4.1617346 -2.0916307 -0.7384553 2.7234066 0.96331537 -0.75177586 -3.1282861 0.38664654 3.4927244 -4.0376544 2.4688466 -0.67472094 -2.4408085 -7.217552 6.6994658 -0.6456055 1.8965197 -4.6593237 -3.6919556 -1.4934661 1.7014358 2.8988848 -1.3249149 5.985781 2.8104708 6.3031726 -2.3444881 -0.30498788 -1.0556883 -0.25293702 0.35286582 0.27057648 -1.2143658 3.340729 2.1745615 -0.17636253 -0.86296004 5.3003597 0.17976674 -6.956988 -1.4525275 3.8575575 1.733007 -1.0671586 3.0563076 0.9353303 2.0655274 -3.6285093 1.4360985 1.048364 -2.1609366 7.766007 -4.6435213 -3.8388283 3.039374 5.2127323 4.055432 5.6503158 2.38262 -7.5937986 -1.8178959 2.4687185 -9.684086 7.5226293 5.582673 -6.5605893 4.329402 0.7676056 1.9357103 -5.778099 7.065098 11.464703 1.7700627 2.240563 -0.89148283 9.671761 5.7194557 -5.7001824 0.012355447 2.022586 2.670855 12.771854 -5.8240213 -4.1229224 8.904034 -6.9996133 2.1390944 5.545423 1.7871072 -6.0317764 2.3032608 -0.6998754 3.7863736 9.507185 6.4935913 10.991041 -2.6676931 -9.062614 0.45906404 -3.7499332 -1.8868058 4.186791 -0.9628292 15.24918 2.865937 -4.446044 1.9568365 4.1999073 6.3891215 4.072663 -2.7065573 -2.1231194 0.9342291 8.379359 6.8983912 -2.733056 -2.7238898 -5.2650437 0.5229559 -6.312093 0.7405857 1.8596653 -1.3566667 2.3806503 -3.2437806 2.19727 0.2788155 3.9855356 4.6067214 0.30716634 2.9650214 0.35550356 4.1525226 1.4544215 1.5206872 1.1693184 0.63072306 0.382679 -0.3612983 3.434179 6.818377 3.211817 -1.6541934 -2.303817 -0.31914565 -0.26229727 4.216559 1.615445 -0.95262295 -3.7136025 -2.5760746 -3.4294376 4.1437535 -1.8597193 0.61637485 4.409128 -4.642584 -1.3705381 -0.13618827 0.34626162 5.8855166 -4.483783 -4.754561 -5.261397 2.3844721 1.5467553 2.313841 0.9873462 1.8052754 1.1000384 0.0009559095 -0.49598193 -0.79784536 6.861394 0.50148475 -7.876726 -3.5152001 -1.5012218 -1.8831972 0.2170808 -1.876766 6.976505 1.9314957 -1.0085042 -3.3651838 -0.93434244 0.6666588 2.6865077 2.434393 -2.5943813 2.8533943 3.957515 2.2173896 1.2924094 -8.333935 -3.9819722 2.132413 -3.0948682 -3.8666086 2.219281 -0.52312523 1.7832999 -2.2775457 4.317803 1.1119838 5.2516146 -2.14629 0.32635748 1.0258307 -1.1939664 -0.13133241 9.18136 9.936288 -0.71374017 -4.560341 3.9875224 2.814175 0.32687336 -1.4981092 0.5589618 -0.4192733 7.1202226 -4.2643046 -2.9318793 -1.6247573 6.8611827 2.2006488 2.607659 -2.5820966 10.421681 -2.0311682 2.5153763 -8.508185 -1.4646444 -1.8150254 4.777379 3.0157497	Isofloridoside is a galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a galactosylglycerol. It derives from a glycerol.
71627211	1.1007574 7.51109 -3.567488 -4.9380283 -4.5655856 -11.863762 -2.6541424 1.5058709 3.53494 4.7921977 8.789289 -8.496475 -3.7731953 14.142765 5.657178 -1.0669637 10.473646 0.2921607 -20.66098 8.660985 -4.2093096 -13.379636 -5.0642295 -4.650668 -1.5233825 0.89596486 -1.7601215 13.135636 -0.82351357 -8.635718 1.3502839 -3.6063907 0.48012626 10.6277685 12.109984 1.644797 -4.59853 10.498135 -2.0621495 -4.1035786 -7.7725997 2.53099 2.0777233 -10.047047 0.2934582 -2.6350758 5.678028 -2.2924109 1.0689692 12.914276 10.286143 -7.0095177 8.574304 4.70704 4.216715 5.102326 -9.960462 0.21860659 -8.103745 -1.5699912 -0.35959452 -2.3484871 -4.5466213 12.0147085 -4.490388 -1.8797283 3.9371367 6.993872 -2.9077082 3.7643209 0.8772985 0.18625997 -8.674019 0.4388457 -1.2297498 -7.8610373 -13.870914 14.518592 11.249945 13.099021 -5.5398436 -6.276972 -1.2087293 5.915999 0.725312 -4.9846206 4.4334474 -5.8875713 12.991931 -5.874392 -0.58574295 -1.1586782 -4.3177853 0.23131314 -3.9764311 5.3121877 3.627806 2.6735399 -0.9187175 -2.8659885 6.5255003 -12.670707 -14.833821 -0.91069925 10.759494 3.737419 -2.3597803 -7.7260714 -3.0872247 3.6400125 -8.786134 -1.2697171 -0.28409827 -3.0753393 16.549545 -6.3755503 2.4036243 -0.5608931 7.0238466 9.338197 8.1549 1.9014683 -10.983113 -1.2004458 12.392423 -16.648918 14.175312 5.950542 -7.585229 6.7757573 5.312755 -0.3722596 -18.00589 7.3087425 20.043665 9.0994 5.829213 -2.3384871 10.546388 15.137501 -7.4588146 -2.4599435 -4.663775 3.0560591 13.245118 -5.368232 -6.624268 8.692174 -12.49553 2.939072 9.448483 -0.85538447 -22.098446 3.0427792 -2.3873975 1.8829429 14.737346 5.0163555 2.9814281 -10.14251 -10.169384 2.530021 -7.670237 -1.5941716 5.3883705 -6.064959 22.1692 10.231086 -10.863978 -5.9161963 2.710104 8.492234 7.0012703 -2.1195338 -3.0535717 -2.8438263 7.8511295 6.517176 -2.8620725 4.083497 -2.540441 0.30982402 -12.0649805 -4.225804 0.78502417 -7.8852973 -8.476086 5.205689 2.4220738 0.5447828 4.646622 6.2074146 0.32329777 4.162542 -6.1541486 -0.7582737 6.7936544 -3.1465137 -0.24153942 4.1230416 2.701764 -9.68658 5.1760254 10.5656595 4.713615 0.6350335 0.026738897 -1.1459173 4.908706 5.491403 -0.40670937 7.041664 -1.4670458 -4.4053707 2.7615702 3.7562013 1.2366585 4.3383183 -0.051242467 -2.24306 1.301355 -10.003454 -2.0230577 4.101822 -8.973896 -8.279546 0.05990334 -4.2381334 4.17595 -3.0267408 7.8944273 7.8654222 5.32485 -1.4502449 -3.3121638 1.4688715 1.9728858 -2.9540238 -4.7642074 -7.5470514 -1.4251088 -8.6351385 -7.7057843 0.18270294 0.90322906 -5.425801 4.0807724 -0.26566386 -2.4228573 -4.668775 6.3024716 6.8889146 0.19549617 5.291347 2.6329098 3.1050403 6.014604 -12.617901 2.2591498 -3.4978123 -2.8837981 -6.5004773 -8.3763 -1.8763887 -5.080678 -0.27285808 4.1746473 2.0389051 7.5035872 2.7639604 4.6176085 -5.722029 2.043936 13.552115 14.515069 -0.085471794 4.5957165 2.7370267 1.6968889 -3.4173987 -13.552209 -12.000205 -6.2466197 8.152185 7.484236 -11.3519 -1.142889 -3.4645383 13.778999 3.993282 1.0278236 -3.856811 17.7799 -3.2221944 1.5138335 -14.729926 4.5930614 -2.3265252 7.298447 10.16492	15-demethylaclacinomycin T zwitterion is a zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is a tautomer of a 15-demethylaclacinomycin T.
440810	-1.1031975 2.772303 -2.3707495 -1.5720191 0.55162716 -4.7101235 -3.6638162 3.196038 0.33435306 1.0408919 2.21113 -4.9285665 -0.4612592 3.820813 -0.20795485 -2.482418 1.9530686 0.107693374 -5.562295 2.7539325 -1.8872508 -0.85760623 -2.028994 -1.9743346 0.74039495 -0.9130031 -0.5443064 2.6652043 -1.5981442 -4.0994143 -0.001978226 -1.2389679 1.4177349 2.020726 0.83276534 1.3217084 1.8284698 1.3642921 0.41998076 0.6462126 -0.8806392 1.8797247 0.10269073 -1.8527361 -3.3753464 -0.18229054 2.0350776 -0.7943231 0.039514184 1.1164167 3.3450954 -0.75045073 0.67142785 2.1870027 -1.0222996 -1.484151 -1.2757082 -4.0045176 -2.8519568 -1.0772861 -0.021560982 -0.6315557 0.6239399 0.012206972 -2.5025942 1.7269101 0.35758466 1.9997172 -0.39731002 2.1049964 1.1313316 0.28055263 -2.5071561 -0.03076953 -1.5683453 -0.77806515 -3.071515 1.7840589 3.2263722 4.496656 -0.7850753 -2.6328857 -0.3360287 2.543235 -0.29359978 -0.7999986 1.271405 0.63914365 2.426061 -2.5606713 -1.9759398 -1.3267903 0.6995277 0.9754305 -1.1927358 0.30858535 0.3713374 -0.78615946 -2.045418 -0.24492653 -1.041557 -1.2746627 -3.3345156 -0.12581223 2.0134392 -0.49714077 1.9073143 -2.1642947 -1.0171556 2.639563 -0.21229604 -1.5189958 -1.8960642 -0.52027285 4.1803927 -1.0365548 3.2393758 1.2592285 2.022241 2.6593328 0.93004227 -1.3812301 -2.1835325 -0.31900546 1.5391164 -2.0913985 3.7851825 2.8024035 1.0073301 1.394315 3.5743144 0.7959002 -4.1470704 2.871626 4.4578896 1.1972588 0.47604355 -0.26981696 2.6327667 4.5694103 0.8911747 -1.1923009 -0.17410198 1.3036857 5.5001903 -2.2306066 -1.2095398 3.6109784 -2.9865847 -0.1209351 4.1053486 -1.195258 -5.453186 0.32306942 -1.4315188 -0.38089615 2.6229858 1.0188795 1.5008428 -3.2079465 -1.9810642 -0.86962885 -3.8756847 -1.3626994 2.7480776 -4.416065 6.345243 2.4829838 -2.8922734 -1.5801494 -0.17856133 -0.33587995 4.9280543 -0.15722597 1.728206 -1.715567 2.5696895 1.238124 -1.3691568 0.2435762 3.127639 -1.2431867 -2.0339293 -1.311539 2.1971722 -1.4731123 -3.4734871 1.4650737 -0.08100202 0.27282012 4.717078 -1.0416933 -0.18113944 -0.43899998 -2.8594522 0.2988084 0.5852551 -0.2843225 -0.26723018 0.29493725 -0.7159944 -4.257609 -1.1746888 1.2687215 0.00035822392 1.3379956 2.8302584 -1.2386329 3.1085293 2.131345 0.30641752 2.457191 1.067711 2.2098615 1.8599488 1.7602865 -1.0932401 1.9072815 -0.9559435 -1.3915336 0.6294604 -4.46091 -3.6835682 -0.66148716 -3.6632426 0.5494456 0.76125646 -2.2917953 -0.73109126 -1.8197373 0.53802776 3.3580627 -0.93711287 -0.10007813 -1.2349818 0.42408895 0.39912292 -0.121745825 0.19495158 -0.36409578 0.9963604 -2.2841725 -3.7574499 0.3309877 -0.48034787 -2.7621028 2.4367175 1.0652936 -2.5859938 0.11238313 3.2920322 2.6522665 1.3259826 0.13796425 -2.1628008 1.8578551 1.3484108 -2.8801217 1.153741 -3.165928 0.14891022 -1.560221 -2.8519182 0.5169674 -1.9509567 -0.48269004 -0.44965416 1.5820075 0.5709657 1.5199659 1.5154488 -1.278459 1.2344389 4.0278745 3.663507 -1.5517082 1.5943441 1.1422039 -1.9390951 -0.84095883 -2.7154582 -2.447076 -1.6818315 1.8614222 1.0333532 -1.9463516 1.0383569 -0.5053512 1.1821119 -0.3082858 1.8196126 -1.2028548 3.6567636 -2.3171499 0.42618635 -2.8504505 1.0429434 0.6424991 0.5918139 2.7649372	N-methyl-4-pyridone-3-carboxamide is a member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has a role as a mouse metabolite. It is a pyridinecarboxamide, a member of methylpyridines and a member of 4-pyridones.
86289593	1.7904627 4.492392 -0.7200296 -1.3306086 -1.9913356 -8.422456 -5.0131464 -0.7055422 3.4945838 6.150673 2.194902 -2.8514185 -4.224841 5.708415 1.0782874 -1.2716715 8.9693365 -2.135527 -15.272322 6.203438 -4.1929407 -12.742172 -9.97837 -2.6934223 -8.168725 2.158038 -0.30117846 11.403077 -1.0347582 -8.37301 1.7158767 -0.24497876 0.32186282 7.0990434 12.080157 0.3507784 -2.1260571 9.555246 -3.0968246 0.64660317 -6.7487693 4.4531555 7.0910206 -1.4731933 -2.8556418 -4.0521383 0.20827508 0.12290865 -1.6780076 8.725435 6.1256056 -3.5916953 6.0566154 -0.9774076 4.737939 6.672074 -1.9896408 5.999486 -1.2350829 -1.2474728 4.1637597 -6.3879786 0.3664367 11.505452 -5.1334276 -0.041875258 4.6683645 3.7946231 3.239644 -2.4604228 -2.4868436 4.179584 -8.451207 1.0017551 2.4404616 -4.7727494 -6.4940023 9.203407 1.7390912 6.3996334 -8.088667 -2.733177 -0.14642933 7.4220037 4.026059 -7.9918895 3.7084439 -1.8931696 10.237431 -3.7719512 1.4895031 0.1945012 -2.5282428 2.8599532 -5.0664024 1.8174794 0.82057047 -0.76623964 -1.3254918 -1.7569643 5.217514 -6.109542 -8.288656 -1.0211617 6.414026 5.090153 -3.8944912 -6.2178226 -3.8103914 7.5255938 -5.5202107 2.527922 1.720845 -1.592859 10.560601 -6.5098114 -0.46562868 1.7785059 6.2951837 7.6401725 1.7393641 3.8186889 -6.144868 -1.9833999 5.906052 -14.673835 13.351413 5.9796414 -6.494412 8.781955 2.812235 1.9201071 -10.963585 9.551977 14.094471 2.671205 3.9628 2.3307245 12.2958 8.610523 -4.1199913 -0.2185848 0.010370329 5.297343 6.5193744 -7.8306184 -7.409654 10.825411 -8.535106 -0.039238513 -0.30540323 0.41498435 -5.72854 3.2631962 2.2004013 0.60770494 10.972388 6.535497 9.824038 -4.7774477 -10.766748 1.1148922 -5.7882805 -4.3170013 -3.828491 -2.6859455 16.58085 6.4064193 -7.8540826 -1.2466017 2.7256825 6.725132 3.409636 -0.8353236 -4.4065924 -2.871294 6.6976347 9.190848 -4.197684 -2.122163 -4.0216336 1.6388093 -10.60701 -0.6872784 5.180765 1.696137 -3.7859244 -0.73271686 4.1346927 1.3775215 8.59011 6.0212026 3.486473 -1.9625419 2.6930573 1.4583669 6.822028 1.5639575 4.3026567 2.6602206 -1.8282977 0.30052885 3.4669242 11.722506 3.7092147 0.812335 2.8972795 -0.5377245 0.7302356 5.518015 0.3892014 -2.738926 -3.7897475 -9.203896 2.8499017 4.3513503 -0.15304583 -3.3340354 0.7654688 0.9169904 1.9602464 -3.5353456 -3.469195 3.7632053 -4.4484963 -5.834618 -6.5773416 2.4855871 0.2973796 6.3255596 -0.6185817 1.1436071 2.4661098 -0.37684405 0.48649788 2.6433735 5.7700973 1.770467 -7.83758 -8.216605 -1.971119 -0.37069046 -4.7492824 1.6044779 0.5094695 -4.6559644 0.024983242 0.7613577 -3.9685206 -6.3584776 6.1019373 1.3817588 -3.0699017 5.901356 1.3307472 5.9652133 4.9150195 -7.535688 -1.0664618 0.500889 -5.8830023 -1.9662678 -2.0836825 -2.3376434 -1.6832565 -4.7658014 2.2130136 -1.3771622 5.927097 -1.6426421 -3.1276398 -1.1354549 -0.4784162 3.3620641 10.176213 1.7876607 -3.5788643 -2.5354176 -3.3364503 -0.718738 -8.048424 -3.7364247 2.5498304 2.799141 2.4205618 -8.078898 -9.052575 -1.3429564 10.183336 3.569178 5.2480936 -4.7034426 14.301052 -1.2843729 -1.1712685 -12.421084 0.8873219 -3.7372677 3.2636747 6.5327353	Beta-aminoarteether maleate is the maleate salt of beta-aminoarteether. Synthetic artemisinin derivative with potent immunosuppressive activity. It has a role as an allergen. It contains a beta-aminoarteether.
6421258	3.2372527 6.749689 1.7313077 -5.6750984 -1.8706137 -4.72423 -6.173798 0.55431664 -9.210083 6.8193245 12.141566 -6.0046825 4.9806547 1.5700293 1.2945174 -3.4322245 5.473926 6.1663156 -10.738888 2.1662707 0.014708698 -0.6496686 1.9331129 -8.88081 -4.7808504 4.114135 1.191549 11.104085 -4.8628883 -5.637683 0.42049295 -5.4832883 -3.7031307 4.778653 12.236878 7.175073 -1.322509 9.720938 0.26136902 5.6706104 2.401679 -8.6938 -2.0707476 -2.3198583 -7.761866 1.8503201 -0.43822008 1.6676102 -2.2045283 4.621031 8.141247 5.0157347 7.296027 6.1438704 2.3031683 -5.5653243 -0.99958 -0.32525206 0.01743628 -4.4491563 -0.35649425 -9.5154085 -1.5092186 12.760767 3.362909 0.860162 1.449065 -0.4796277 5.504707 -8.5004635 3.302455 -1.9576892 -4.4222107 2.3699772 -1.1219108 2.9878058 -3.606354 9.000968 4.262449 2.9201093 -4.482081 0.46756 2.0676258 10.725136 2.5938005 -0.6452935 -1.639267 -0.67763823 10.910256 -8.477768 2.0800736 4.061508 8.572299 -2.1426501 -1.6067318 -0.85717845 0.14296734 0.9279778 3.4714613 3.6435637 3.8603702 0.8670993 -5.4274526 -1.4825081 -8.085856 6.501642 0.21641292 -0.9362236 4.5721583 7.954408 -4.7198305 1.4644092 -11.299195 -4.411666 -1.2645907 2.6036177 -6.7784767 7.1137347 6.3716035 8.091495 13.931027 0.64637333 3.527126 0.6456441 9.009438 -18.923012 8.842521 12.128044 -3.8672452 10.77184 10.258508 -7.8463283 -4.6696687 3.6483505 7.814836 -3.874129 3.4870944 1.1420281 11.269585 4.9639034 -3.9927945 0.36880022 1.5881668 3.3894887 8.7740555 -15.098954 -4.1872764 9.626084 -8.140905 -0.2992655 -0.9121374 -1.4772086 -9.879566 2.9333277 -2.7342165 2.1775022 0.3781805 8.477952 14.681702 -3.6966643 -11.608731 5.283865 -1.729318 -5.3174896 9.454758 1.0172967 2.8874362 11.092588 -4.705305 6.1843762 1.7947384 7.6940746 -1.1888533 4.2057476 -0.16002826 2.0068562 11.714823 3.3893228 -7.697459 -5.9966307 0.9008762 2.7188098 -3.7605608 0.34355086 7.539781 2.0727792 -4.5659704 -0.85163426 4.4975853 7.083154 0.9076357 10.605569 1.0775748 -2.1403475 2.6571674 4.560746 6.598049 4.3430405 5.954704 3.1708364 -1.0736443 2.115258 2.634854 0.42645723 3.3243418 -4.9496264 0.97770184 -3.2734807 2.5156736 -1.2287269 -4.8920093 2.3498828 6.948017 -10.077858 3.663747 -3.7146747 0.25120968 -6.265084 6.486768 -3.991624 -3.5886152 9.631494 -6.1405506 4.109065 -16.42604 5.3315578 -7.043065 -1.4771862 -5.050577 4.755044 5.5963907 2.1381876 -1.8171928 -6.0277753 2.759128 1.2466795 10.074515 -2.8967254 -7.7779775 -5.2795258 -2.563768 -0.80666745 2.2698429 -2.1466968 -0.99264556 4.3584247 -1.0802233 0.22087765 -4.3451004 11.976859 7.916824 0.5457155 -1.2967434 0.7800033 4.781599 -4.9047713 8.867243 -3.2520778 -8.381524 -5.660836 4.1485353 -5.0144877 -4.0087914 -3.7773592 3.3187509 1.7960428 5.2388906 -4.313698 8.185332 -2.3417938 -5.225198 -3.1237261 0.5251664 2.974973 -2.056612 12.107092 -1.0714744 1.2323053 8.50052 -4.8483534 -8.325725 5.70046 -4.9133496 1.9198718 7.587411 8.079583 2.6711411 -5.461667 6.7774954 7.0017204 5.479409 2.142422 5.8655024 -1.2326045 4.5689225 -1.8649848 3.1325824 0.73440564 0.5437987 3.0420156	Methyl arachidonate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of arachidonic acid with methanol. It has a role as a human blood serum metabolite. It derives from an arachidonic acid.
1745309	-0.23367903 1.6599429 0.8142448 -3.2332375 0.47149843 -5.393389 -1.3428253 1.2035644 -2.6111455 2.3301206 2.2999716 -3.9891264 0.6306135 -1.664009 -0.76997477 -2.7187064 -0.59404886 -1.9874755 -3.8724432 1.8432784 -4.161374 -3.0346687 -2.9372852 -4.880523 -1.2990954 2.865417 2.0651236 3.43716 -2.1933064 -4.815148 -1.6794717 -2.9993794 -0.06696678 4.5930824 2.8505778 1.2429847 -3.3264499 2.9528878 1.391936 5.6882367 -1.3658062 -1.29114 0.008784562 1.3381017 -4.5576935 -0.47361583 0.06989357 0.84343284 -1.8868833 2.6524289 3.425998 0.033424973 1.4470654 3.0965643 3.7280462 -0.66198176 2.3025174 0.23450214 -1.4256121 -1.2829567 -0.37066156 -1.9442718 2.511569 2.7168865 -2.9768014 2.0834575 1.6926947 1.7489643 -1.1016101 0.096722744 1.5219427 2.8392577 -4.76325 -0.6317171 -2.8073964 -0.7143082 -2.7176898 -2.0813806 -0.47033703 2.1349254 -4.266917 -2.0844371 -2.8509707 3.2523227 2.2744842 -2.287298 -1.4259142 2.6096663 0.53938246 1.2761103 -1.398665 2.1220443 -0.82158715 2.7991102 -1.766883 -0.3348638 -0.047934264 -1.7669586 -1.1688845 1.0248697 1.5260247 1.7552036 -1.3900254 -1.0778236 -0.74752855 -1.7454438 0.002842158 -0.17728822 -0.37989652 3.9377356 -2.3855622 -1.7903447 -3.3829541 0.987666 0.8077175 -2.0746963 2.177582 1.2116987 2.4334905 2.7142656 1.7203386 0.07619184 -1.454014 -0.8295692 1.1200464 -3.273289 5.825594 4.321676 -0.42082196 1.0039748 4.9925466 -0.01383372 -2.8695047 4.6451807 1.4020886 -0.56257564 -1.2093732 -0.11597924 5.9591126 0.64144325 -0.013755798 -1.909618 1.1716148 4.2503157 5.0903788 -2.9789839 -0.5661012 3.3998513 -2.8886726 0.31692207 -0.084611386 0.755311 -2.0008786 0.18627453 -0.19996068 -1.1310644 2.2073002 1.336216 3.499612 -1.7814453 -6.243839 0.68676925 -1.0497496 -4.102458 1.5219852 -3.7242615 4.202449 3.4549367 -3.5515883 0.62406147 -1.6218265 2.2803226 0.3707248 0.97931933 1.1014569 -2.5208592 5.130131 4.4162335 -3.3903034 -6.646042 3.745788 -1.0381125 -1.7663852 1.378771 2.2722135 0.9885891 -3.093622 -0.6970036 2.6130228 3.3023767 4.970631 3.7494996 0.6029541 -1.9694054 -3.4270456 1.3509496 1.0860128 1.3691199 2.0821974 -1.5836564 -3.6092057 -2.6107416 0.88625014 3.5006475 -1.7641256 -1.5934305 2.6529386 1.898129 2.4556322 1.8791397 -1.2577778 0.2725486 0.31294203 -0.96801466 3.2136774 1.9761254 -4.2038827 -0.40703675 1.636942 0.67883116 0.23531424 1.1110824 -2.7110052 1.778484 -6.3404694 0.4002282 -0.4796035 -0.6879749 -3.6004388 2.3196654 0.021377768 1.5823236 -4.608484 -1.4187336 1.4093541 1.6476773 3.4481204 -1.0258641 0.49983415 0.92256534 3.3081577 1.4519874 0.11430439 -1.4047389 0.5935502 -2.7181826 1.9318691 -0.4216904 -2.0265417 1.1499213 4.034659 0.7732535 -0.86557597 2.8224397 -1.1636811 0.9588515 4.31585 -3.7592082 0.70846486 -1.2875638 2.2778962 -2.8489323 -1.8611335 -1.7123506 1.248174 1.5450636 2.5437624 2.3803926 4.8825006 -1.3672192 -1.7344153 -0.1644194 4.334282 4.0793796 3.3157709 -1.1070559 1.0821526 -0.3188528 -1.3701637 -1.9577252 -2.1437902 -1.583826 -1.4621763 0.39054576 3.3510365 0.38552576 0.7447964 0.31685305 1.446175 -0.949415 7.0929637 0.2618559 1.9392623 -2.121234 -0.43267137 -3.0357032 0.28126568 0.69657385 3.1709113 0.81494594	N-carbamoyl-D-methioninate is an N-carbamoyl-D-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-D-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-D-methionine. It is an enantiomer of a N-carbamoyl-L-methioninate.
71464635	-1.5795552 5.766545 -1.1216437 -9.127345 0.024577722 -11.667707 -3.5814917 4.1638017 -6.348165 1.6644802 4.939984 -9.587175 0.20250559 -1.1553018 -1.454925 -5.290173 -1.1402342 -2.1885066 -10.469462 4.82557 -9.139237 -5.038123 -2.6030223 -7.4338236 -2.5901062 0.56097245 3.5583897 5.5849733 -4.2410855 -8.2942295 0.020546302 -4.98737 -0.17382298 5.6654367 2.6038492 4.798792 -0.5724782 3.6734047 0.20144697 8.979577 -3.903053 0.7926982 -0.9574959 -2.4012618 -11.868773 -2.4129653 2.0096967 1.9245126 -3.066897 7.073786 7.3743715 3.346522 0.47510457 4.616601 2.6781378 -1.045997 3.692146 -0.98412824 -3.2283616 -3.2674155 -0.73382556 -4.1516175 7.137074 4.950929 -6.779084 6.3342853 5.19126 3.6652853 -1.1014788 2.1806102 0.34168395 7.718024 -9.016752 -0.038826033 -4.572909 -0.70107627 -4.5686536 0.82078874 2.2763813 10.065858 -6.6396194 -4.054271 -3.275276 5.9986663 4.648309 -4.677053 1.2900773 2.8981023 7.017745 0.48377076 -2.2391033 -2.081591 -2.4860325 4.45737 -1.4393046 2.6423967 -0.119789734 -0.24111894 -8.166409 2.072175 2.0104852 1.0688031 -4.6873713 -5.1296434 1.5328782 -3.675604 -1.8678763 -0.95441115 -1.0393468 4.564369 -5.354591 -7.258242 -8.077207 0.91697526 2.876062 -2.944333 5.450299 5.804121 2.1870368 6.68606 1.8150107 -0.8214143 -6.2196536 -0.027038783 5.7372804 -8.45228 9.958917 12.008041 0.55679727 0.31245655 13.245584 0.79395056 -8.371019 7.5473213 6.4625983 -1.7726845 -4.727148 -2.7613516 10.975793 0.25758415 -2.149519 -3.2177522 0.65208787 6.634923 12.399214 -11.765574 -1.8790683 4.6970973 -8.090147 0.2718369 5.757035 -3.9195716 -9.04699 3.7669952 -1.1830225 -0.5637993 6.500794 3.6315587 6.298785 -6.254416 -8.251685 -0.13874508 -3.6287546 -8.058963 3.3200889 -7.26852 14.5355 4.1664567 -4.4571695 -1.8322364 -4.1812882 5.20082 4.8005314 1.5229315 0.6334361 -5.9004774 12.808332 8.31368 -12.999296 -13.904271 9.286376 -2.1945376 -6.732501 2.6076868 7.2680635 4.1140027 -6.1731095 2.7733867 3.7031863 6.4334865 10.6242 5.976574 2.552507 -6.922853 -4.626118 0.16055362 4.506546 3.9651423 1.8284457 -1.8662851 -5.0685773 -7.525621 1.3113333 5.3618984 -0.6998063 -1.9169282 6.3363557 2.1071808 7.5835104 5.3106875 2.0593784 2.49168 0.76167876 -0.15902808 3.6849005 3.6393418 -8.06099 0.83509237 3.6100805 -0.44875592 0.7470874 -0.5103609 -6.5255785 1.9161707 -12.290054 2.22138 -0.6366164 1.0110842 -7.6079354 4.748497 1.201544 6.5511093 -6.8075438 -3.7580843 2.7765808 2.8866434 3.6641347 -1.1083634 -0.41056922 -0.17568101 2.4919755 1.3261653 -0.8386514 -1.1092687 1.9567877 -5.1738334 -0.25488752 -0.9369 -6.2938766 2.828116 7.3716164 5.78799 -1.0908029 3.4985185 -5.0278306 1.6443979 8.509999 -4.0931644 2.841333 -2.2942247 1.2199185 -6.6125064 -3.2827964 1.0856198 0.40327948 1.0283413 2.7836046 4.8564854 6.2368274 -1.3289189 -1.7256906 -1.2233707 2.7116928 7.2408237 10.160902 -3.9633505 0.70109284 3.572191 -2.9539564 -2.3339875 -8.289566 -2.6371636 -2.6039116 5.845627 8.154164 -0.97977614 3.0868871 1.503737 4.475679 -3.0946658 11.122778 -0.7525156 6.1863747 -5.766894 -1.9786656 -7.862304 1.64792 1.1292831 3.2863553 5.005252	Leu-Phe-Asn is a tripeptide composed of L-leucine, L-phenylalanine and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-asparagine.
135398098	6.339184 5.7152333 -1.984921 -5.947221 -6.2877483 -4.6263156 -5.370611 -0.80137104 0.32620218 9.591022 9.053138 -9.386005 -1.1838323 13.579913 3.465166 -0.68889153 11.843437 -3.3373718 -10.520772 3.4526274 -5.9025717 -10.567102 -9.315602 -2.976129 -10.18097 2.331916 0.8949393 20.281473 -1.0563389 -6.8093204 1.9773619 2.3813822 -2.0004194 6.0547566 14.206628 1.4270527 -2.053504 4.716083 -5.090656 -0.07356771 -4.3233166 -0.093722254 12.055719 -4.7188425 -4.1902027 -2.2871842 3.1131732 -0.188793 -1.4297447 6.899399 6.6014895 -4.946976 5.8586187 1.9049958 3.2537484 7.23557 0.45639756 6.8944855 -0.8627105 -3.0613983 6.7654777 -9.9582205 -2.1382475 13.156918 -3.9315405 -0.7564354 3.611854 2.634329 3.5215557 -4.2648554 -4.4698863 2.945566 -9.118297 -1.5251834 4.360423 -4.706425 -2.277164 13.219376 5.4392953 2.542051 -4.7147436 -1.1255966 -2.4082546 9.094431 4.5530643 -6.395541 5.4098167 -5.966099 16.15177 -5.4642634 4.451564 -2.7605386 -1.9982417 1.0083245 -1.7709056 6.0169034 -0.07392898 4.221779 -4.234664 -1.7691693 3.1118915 -10.647166 -9.401696 0.30789658 4.4170365 6.2895617 -8.281887 -6.911338 -3.4410086 9.822846 -9.4712 4.7215805 1.0220461 -1.6858208 6.4364886 -7.2482853 -2.6210327 -0.3889896 7.5346813 12.392416 5.22565 4.841276 -1.7038417 -0.6281803 7.734658 -14.907512 11.270662 6.568207 -5.2190104 9.94268 4.8569837 0.9213982 -12.775246 2.9379303 11.108865 3.5039713 4.323513 5.358008 15.174962 9.377606 -10.387886 1.1313776 0.45546383 7.058565 1.4842416 -11.686697 -8.234003 6.0065346 -7.643384 -0.09255411 -6.9191685 -3.5352364 -11.154276 6.231612 6.316819 -3.5004458 6.2563806 7.5188203 11.049742 -5.1646633 -7.78964 3.2475784 -6.8248005 -7.9166727 -12.1413965 -0.8000987 8.878379 3.3425136 -5.1854343 -1.7824187 0.88820964 8.51849 0.12205821 2.6556332 -5.775896 -5.1118855 0.791149 10.715699 -5.1024942 -0.49427462 -3.25404 6.037878 -8.68717 -0.350398 7.1192355 1.6701761 -3.945045 1.8674695 2.7164557 3.911123 7.7562037 9.470459 6.5004516 -8.157035 3.7142565 1.9178696 9.467061 0.006794546 3.142679 5.238796 4.423319 2.003419 7.6765633 9.716005 3.7063339 4.150153 5.541776 -2.1627693 2.3737895 6.182933 -1.0792358 -0.86405504 -6.3676257 -9.127241 2.987466 2.0453959 1.856916 -3.3890424 2.1008596 2.036305 5.6572084 -4.2233458 -5.8579226 2.0131955 -1.6779505 -6.9608507 -4.06213 2.2957506 -0.027122974 6.9934916 -0.19169438 -1.038741 3.9417112 -3.6781375 4.064214 2.297031 4.8645825 -0.63888705 -2.446672 -10.976585 -7.3088646 0.24195074 -5.0111895 1.6656733 -6.2830067 1.1831037 -1.450539 5.5697026 -4.529526 -3.1233864 2.7516766 1.5490811 -1.916722 2.770849 0.09411417 7.2005186 6.0338655 -4.2861223 0.953652 1.650249 -9.0689 -0.3875047 -6.027145 1.5696715 -4.579134 -1.9494972 3.6144626 -0.10280317 6.7534137 -2.2267215 -1.7296394 -3.694264 -4.071381 10.650141 8.142727 0.57558167 -2.083162 0.8686397 -1.3205168 -7.4382286 -14.07749 -0.4954908 -1.4159509 -0.07309312 2.4884536 -8.041377 -12.650345 -1.4761462 13.121189 6.420249 5.9629555 -0.33935493 14.905932 2.0380177 -5.354705 -16.157177 1.7609671 -1.9285635 2.3524675 7.0375237	4beta-hydroxymethyl-4alpha-methyl-5alpha-cholesta-8,24-dien-3beta-ol is a 3beta-hydroxy-4beta-hydroxymethyl-4alpha-methylsteroid that is 14-demethyllanosterol in which the methyl group at the 4beta position has been oxidised to the corresponding hydroxymethyl group. It derives from a 14-demethyllanosterol.
24814494	3.0604732 8.94774 -5.120459 -0.18648946 -6.339458 -7.1263685 -7.0979185 0.24903229 1.429893 7.868331 4.2423778 -3.2371333 1.613419 11.0765295 -0.023949862 -0.7754519 9.886421 -1.3531202 -11.291499 4.991589 -1.987492 -7.370672 -7.625174 -2.8936028 -6.7393074 -2.5288901 3.491362 12.515857 -0.113864124 -2.1159902 0.88546926 -2.5956922 -0.7317571 5.037666 9.269387 -1.4787279 1.0412383 3.509023 -1.0906174 -2.6153984 -0.23030508 3.4421482 4.5994644 -3.3901825 -0.9427188 -9.888463 0.18743041 -3.4445274 0.68292904 3.8927312 8.968154 -3.5798137 4.4025884 3.1842802 2.9566772 3.5269935 -3.7905955 0.31981605 -1.3738415 0.54493755 1.2921879 -1.0320834 -5.3262596 9.205167 -2.0177746 2.4152334 4.9465117 5.2154074 4.171588 -0.12721187 1.7498472 3.4128962 -5.1580067 -0.7579355 2.6264553 -3.176025 -10.8974085 10.842336 6.8578424 7.015622 -5.6745734 -2.3278916 2.3328128 7.000603 2.0199306 -4.977027 1.5162638 -5.554838 10.812505 -6.056352 -1.0212706 1.5926709 -0.933236 3.4985538 -6.0748734 0.09819653 3.5509424 -0.4500946 -0.6837378 -2.870763 4.926801 -8.558664 -9.773807 -1.1290687 4.4803605 4.13992 -2.568272 -5.2846055 -1.4056858 2.930896 -2.4509323 -0.1844847 -1.64142 -2.2905226 4.6330423 -4.767907 -1.8597114 -0.7027646 7.279172 5.3870397 1.0265236 0.12939686 -1.663355 -4.2208953 5.124529 -9.0460825 10.049899 1.2171153 -3.223162 6.1419992 4.349727 -0.19549888 -10.432627 4.411199 13.014 1.2138071 3.2379344 3.1053743 6.1393175 10.185597 -1.3228579 -2.9877934 -1.6055802 6.365622 5.8110695 -5.561358 -2.8840368 4.9247804 -7.835346 -1.1778423 -0.80959874 -0.3915718 -13.031612 5.038373 4.103289 -4.059128 6.071328 5.363654 3.2998016 -6.666283 -8.045765 5.6635766 -2.253099 -4.131454 -2.396815 -1.4968245 10.463681 6.142172 -6.7199984 -3.5169718 -2.6816373 5.5919366 2.8070219 0.8054202 -2.2252493 -2.9063687 3.5181508 6.7306314 1.9753784 5.1254025 0.8434802 1.9830602 -7.0840507 -3.5501566 2.4880185 -5.342036 -8.561363 0.63392854 4.859716 1.0725023 4.350043 5.595484 2.4219828 -1.1556491 -1.7848283 2.0683298 8.490606 -1.6265607 2.6053052 5.7105694 1.472081 -6.378079 3.1314197 7.467712 1.8322206 0.6114524 2.3770862 -4.6979785 5.028228 2.5405898 3.0420818 2.1302898 1.3029482 -5.9493246 1.6965566 3.765472 1.4851881 -3.9140277 1.210362 0.4692822 1.6281288 -2.1456869 -1.7819695 3.8615901 -6.4661674 -2.856795 -1.6413915 -1.5441601 -1.014121 2.3934462 3.8146808 1.5719326 6.3546057 -3.0551872 1.5014834 2.2560802 1.7962923 -1.9932649 -2.7788682 -7.149545 -2.7323902 -4.5553846 -4.73419 -2.2355065 -0.7164993 -2.8385456 0.50713193 0.019065417 -2.2334414 -4.9065595 4.4563394 5.8772798 -3.298831 2.831376 1.9319425 2.8412514 5.327599 -6.303927 -0.041864853 0.58620536 -3.5952718 -2.863571 -4.688479 -5.0003614 -9.293728 0.5960018 2.2591064 0.4010736 3.2848635 1.1436191 -2.1690183 -2.7570019 -0.049692877 6.9251485 0.99413323 -3.5217452 1.171065 3.9067616 0.87395155 -4.3793864 -15.885625 -1.3296998 -4.1370664 4.2305984 0.5325327 -6.2393126 -6.5313168 -1.6358593 7.7133923 3.1138144 0.39876515 -0.669538 10.217203 2.2190287 -1.1753405 -9.632178 4.944759 -3.8904376 -0.25721562 7.643675	(4betaH)-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(5),10(14),11(13)-guaiatrien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone, an enoate ester and an enone. It derives from a tiglic acid.
440875	0.39361227 0.35247064 0.12245645 -0.8322925 -3.4835129 -2.2694273 0.598301 1.02372 -0.65068877 3.1387994 1.0888697 -1.1610496 1.0213888 -0.4740248 -0.3723702 -1.1437484 3.5874114 -0.555254 -3.8581367 0.9120662 -1.6488893 -2.7224069 0.16126047 -3.5866988 -2.1508408 -0.25847763 1.3350054 3.5365956 -1.8329785 -2.4919438 -0.75279707 -0.7144244 1.2782729 3.7858791 1.3738489 2.4831994 1.4252667 1.9418315 0.5503645 3.2175877 -0.93468904 0.9779891 0.4768441 -1.3810678 -2.3859181 0.62055373 1.3751836 -0.0181215 -0.7668833 1.6483045 2.2024884 0.4628502 1.6196499 1.935766 2.2399487 2.5027206 0.63226163 -0.111802265 -0.06832953 -1.8257037 1.5972694 -3.2105746 1.8658968 3.514322 -1.3601575 0.68474114 1.8822243 -0.08409597 1.1426364 1.1267418 0.9134308 1.547721 -3.8109713 0.8376385 -0.4768889 -0.5219829 -1.3121238 0.025903076 1.5189846 0.3679828 -1.1785624 -0.8458257 -0.17026988 1.9210345 1.7697134 -1.6590292 0.44638497 1.6789423 2.0132084 0.6285453 -0.7577354 -0.2788319 0.38992903 2.141328 -0.40135366 1.4672395 2.1243289 -0.0051295534 -0.11749075 -0.12574337 1.7684993 0.09395314 -1.1396549 -0.8300704 -1.60628 0.019961454 -1.8437678 1.9763825 0.85700834 2.9659886 -1.0997591 -0.77408177 -2.8915994 -1.7943434 -0.29289818 -0.07735649 0.1710023 2.0795598 0.68501526 1.7132043 0.4661588 -0.034030676 -0.46149006 -1.0681665 -0.40980893 -1.3974183 3.1455019 3.0548162 -0.36686307 3.3419309 1.6576047 0.051177412 -4.30051 2.2259684 2.8613656 0.84469193 0.65217775 1.7270131 5.5526867 0.91235244 -2.4533122 -0.2944271 -0.49049664 2.1932375 3.4247284 -5.9537616 -2.134316 2.121718 -1.7453623 1.4556882 -0.5860534 -2.0672104 -3.3822544 1.8329928 0.3690179 0.54376274 2.1192389 2.0315683 3.281938 -0.34364048 -3.0371225 0.85856265 -1.8463076 -2.1800148 -1.313719 -0.9157073 4.795375 3.5786037 -3.1780314 -0.3070224 1.4663708 3.5665708 1.6444421 1.4196625 0.28935957 -1.5273271 4.796976 4.637611 -2.1016092 -1.1703037 1.6828785 -1.4800799 -2.7964044 1.2200706 1.2062382 0.4738395 -2.3644948 1.4982078 0.21966283 0.31913298 2.4010506 2.0937977 2.0223114 -0.9548518 1.4243335 1.6016777 2.4838874 -0.09481971 0.36132735 0.31061164 -2.267629 -0.6913991 1.0287908 2.4337397 -2.1097946 -0.42331576 1.3008606 -0.26524788 1.6507306 1.5236255 1.2662858 0.7890628 0.79506373 -0.3698658 2.439965 1.4356374 -2.5227704 -0.24066713 2.4802732 0.9682361 0.27900943 0.9230386 -2.5442414 1.5617974 -3.9739797 -0.6808339 -0.7293073 2.5327976 -0.58593 0.44385296 1.8182502 2.2078905 -1.4293585 -0.8135183 0.4278449 1.6647294 1.3098708 -0.42102987 -2.126817 -1.49937 0.920325 1.5164675 0.08878195 0.0154979825 0.19764026 -0.8499563 0.3915594 0.06560797 -2.4023092 -0.35863894 2.6162624 2.2893784 0.408878 1.4176215 -1.408852 -0.540071 1.041913 -0.5526245 0.029883318 -0.5099468 -0.13282362 -0.7183118 -1.3376278 -1.0696284 0.043119118 0.15511297 1.6586518 -0.4035103 1.792789 -0.9022455 -0.26108703 -0.33332998 1.5183761 2.3125625 2.0029497 -0.7343499 -2.612073 0.33766493 -0.7049493 -0.036468945 -3.4211347 0.94588727 -1.284366 -0.49079096 1.2578598 -1.4466299 0.3585171 -0.83568585 1.5467507 1.3516608 4.362828 -0.97783005 3.2277946 -2.2410266 -1.0877439 -4.102409 0.25367427 1.8000162 3.0927932 1.0763743	(S)-2-acetyl-2-hydroxybutanoic acid is a 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). It is a 3-oxo monocarboxylic acid, a hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-2-acetyl-2-hydroxybutanoate.
54704424	-0.30629238 3.2909105 -0.53813016 -3.905408 0.82585984 -7.5818696 -4.843166 4.584181 -3.7320256 3.0261173 8.2616415 -7.6898947 3.682008 7.1090345 5.054637 -2.7328591 3.6977978 1.1766258 -9.859944 4.307391 -4.310482 -6.093724 0.001194045 -7.7562246 0.80268884 0.27837196 1.5970126 8.345576 -4.0052342 -4.441587 -1.8150122 -2.697879 3.0422301 3.0539317 1.6294802 4.3334312 2.875981 3.1223261 0.41869712 0.9891978 -1.7017221 0.7102274 1.4632303 -5.2653003 -0.57845545 -1.0295813 6.317435 -2.8381164 -0.5752442 4.4491177 6.609254 1.6534544 1.8405976 3.4129834 -1.784021 0.5290089 -5.3053584 -4.067031 -0.9216453 -0.15206665 -2.9317017 -1.4876604 -1.050261 1.0985262 -0.6885653 0.8733496 0.6499017 0.9664886 0.34630948 0.97289556 3.4542804 0.6887748 -1.407758 1.4424815 -3.1974351 -3.6397386 -6.8046083 8.227355 6.3582435 6.6265297 1.1363522 -4.345648 0.95938915 0.18940812 0.5619234 -1.2252772 -1.2969933 -1.4319372 7.328727 -3.5591025 -0.65719163 -4.876522 0.77558106 0.587994 0.2837676 -0.88955694 1.1890808 -0.15490249 -6.7659593 0.21470113 -0.5343609 -4.86323 -5.960018 -2.4428976 2.7453265 2.0022304 -0.01666097 -4.7464375 3.3342276 -0.048395157 -3.81624 -2.6731179 -4.4755707 -2.1138942 5.3166137 -2.801553 2.1991997 0.5273145 1.9115632 7.1121554 4.2163987 -1.1906004 -3.109822 -3.5055692 7.3322015 -7.3939605 4.1271195 6.9522614 -1.8127617 2.1977377 4.0471897 -0.32148197 -6.854189 0.20833968 7.2765017 3.7704086 -1.260963 -3.889104 4.1898003 6.2546597 -1.0923272 0.35213232 -0.78749955 4.799076 9.278598 -8.415804 -1.7176291 1.5480211 -5.4264064 -0.19556454 6.865561 -3.3140328 -10.974476 1.7176771 -2.529798 1.3895639 3.228755 0.950119 2.0888739 -7.136413 -2.9360297 0.8026834 -0.53609157 -4.23127 7.6480694 -2.073481 8.535913 5.07433 -2.86068 -3.4494805 -0.41795754 3.530995 5.5235014 -0.29476708 1.241053 -1.6049151 5.6635985 -0.15289402 -4.3095894 1.6070658 6.371451 -2.173905 -8.698917 -2.3520007 3.3840253 -0.12818015 -6.7120914 1.4904892 -1.749468 1.482771 6.575888 0.4000321 1.1629086 -0.2084572 -4.252488 0.5581789 5.6208143 -0.61990356 -0.7256781 -1.2865078 -0.3644364 -7.3014865 1.9409958 2.5539684 -0.8681079 -1.4907488 0.42584637 -3.3083837 5.847176 1.437141 -0.89509666 5.448476 3.2781188 -1.3790762 4.152918 0.4533949 -2.049398 1.0273218 -0.6241733 -3.6247504 1.0060544 -4.316791 -7.6629558 -1.5064466 -6.4298162 1.5084172 4.5468063 -1.3813435 -0.34378335 -3.3831708 3.91638 8.966774 2.491559 -2.8819304 -3.8342803 -1.3937101 -1.4073001 0.43078825 -0.7547888 -3.2842216 0.4857537 -3.864556 -3.6122293 -0.21857242 1.4125733 -1.1409988 1.2061568 0.30789453 -3.801527 2.270921 2.7286544 6.222741 1.1326993 0.2420701 -3.9851148 -1.4264183 4.607522 -3.5898092 -1.2323718 -6.9780374 0.63981223 -5.5729723 -5.222128 3.1369207 -6.8858404 0.4088109 0.6445768 0.20081635 0.98875976 3.248927 1.2050971 -2.425089 0.60616446 8.666816 6.276168 -1.4881263 2.974077 5.14598 1.0721955 -0.96086115 -8.253209 -3.535268 -3.8369336 5.8018265 4.2145767 -2.397031 3.767987 -0.71655786 6.3754005 2.6477945 1.4620873 1.4085692 4.335555 -1.246167 1.5730287 -3.6832783 3.1622615 -1.5244753 1.7830505 3.7943556	4-coumaroyltriacetic acid lactone is a polyketide that is 4-hydroxypyran-2-one carrying an additional 4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl group at position 6; produced due to derailment from the canonical 2',4,4',6'-tetrahydroxychalcone-producing reaction pathway. It has a role as a plant metabolite. It is a member of 2-pyranones, a polyketide, an enone and a member of phenols.
16738685	2.7485738 17.206749 1.8572662 -1.8326088 4.3084764 -25.87296 -0.6460155 10.332396 9.501785 5.7290783 6.0992236 -14.556605 -6.604627 10.669381 1.5974135 -5.6108828 4.7549305 0.05664663 -32.72265 14.312175 -13.612435 -16.710894 -12.248952 -13.290921 -12.568279 4.9278507 -0.36195898 14.169887 -5.7998548 -11.378253 0.92143416 -3.5383337 3.1715724 13.254291 22.244032 4.6119804 -3.6424756 18.035591 -2.2603228 1.7766706 -11.459927 2.2314527 -3.0174713 -4.6523314 -15.562407 -0.43811142 0.4295725 6.510658 -0.1870896 17.00344 16.566462 -1.1747538 10.669795 7.4332075 15.670099 -7.6667895 -2.7863941 0.3652591 -8.413009 -6.7401757 1.5742089 -12.844012 6.2890544 16.880295 -2.9954736 1.8394696 3.0328898 3.8575888 5.405318 -4.9241247 2.6092882 6.1826406 -16.258293 10.44523 -1.3841772 -2.5398502 -17.614779 16.9393 2.3130224 6.7165346 -11.460004 -10.649824 -1.1026078 7.5176945 1.7941602 -3.924133 14.686446 6.860137 17.682144 -10.610163 -0.76165515 0.9683108 5.538361 2.2083135 -4.7665896 -2.6323042 11.438466 -1.7406312 5.6688933 1.4104731 11.582652 6.0809608 -18.695019 -2.7870283 2.6497664 3.857661 3.842597 0.14258133 3.8519502 16.274734 -12.75522 2.1766233 -5.5266523 -2.5254025 17.330515 -6.615632 -3.075837 3.7373414 15.720344 13.384669 17.877121 3.008734 -24.842436 -3.6918397 9.692421 -26.139688 25.348045 16.844877 -6.6504827 16.047825 12.462157 0.09017952 -17.345486 18.956367 30.479046 0.601288 12.501881 2.0776951 23.56804 15.153034 -6.9764605 -2.0920954 2.522172 9.957116 31.795322 -15.885501 -8.230234 26.742516 -18.947706 4.225221 15.466611 3.2799041 -22.616823 2.5320876 -5.3659186 10.116017 24.0037 19.049545 25.812038 -7.8257213 -19.566921 1.8740802 -20.382025 -7.0256386 10.022761 -7.669385 35.118084 12.396826 -14.584238 1.6247549 10.594759 15.96571 10.026507 -4.672337 -3.5656333 -2.434325 24.40822 12.035547 -5.026172 -6.1208887 -6.5975657 1.5129304 -12.646804 -1.3234559 11.121884 -1.6871877 0.6590506 -6.855849 7.431676 0.443172 11.993726 14.760051 2.444329 2.2516093 -3.1832201 9.758639 4.809522 1.1677368 -1.286863 1.6307182 -8.422437 -7.877502 10.457478 15.487233 10.6472645 -0.70449364 0.0135439485 -2.5340362 5.283764 12.034121 2.4212778 -0.8069819 -2.9286647 -3.8238873 -3.9006238 7.429477 -5.5664067 2.8293417 11.966954 -8.579477 -7.3903093 -5.736614 -5.803105 9.967283 -18.347088 -10.000992 -13.373509 -0.3981037 0.039403833 3.6515608 1.682719 8.333841 -1.3556328 -0.46869147 -3.889083 -0.7531622 20.430994 -1.4000565 -12.968092 -5.59945 -0.55998874 -6.686176 -1.5078962 -4.008272 12.065367 0.91030735 2.3939042 -8.563254 -4.6686378 1.7114354 11.049029 5.163067 -2.6838076 5.8661933 4.1737375 8.934812 2.9303908 -21.598343 -9.8312645 1.0048403 -5.1289716 -8.546553 -1.1225963 -3.8535962 6.1586857 -5.2422595 6.2876177 -0.9548039 10.533868 -3.663643 -0.11255197 0.19986197 3.9770565 -2.6892679 18.363623 18.212217 -2.40477 -13.468782 7.5786643 2.5648255 -1.1467403 -9.182657 -5.9300237 0.082547724 13.4871435 -9.37256 -2.3712738 -7.5839157 13.0929365 2.9847083 7.9696426 -6.1996093 21.463972 -5.780556 5.277702 -18.020826 -1.6297839 -1.5270875 7.726524 9.811571	UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-).
25203584	4.6048293 14.831835 3.4298887 -2.6333723 3.918126 -19.247255 -4.1069717 10.3066435 8.940401 6.7125006 8.827055 -10.838971 -4.164916 9.109371 4.2244983 -4.4994364 1.0968955 -1.5881025 -21.529024 7.7859535 -13.205494 -11.201748 -14.412295 -5.786027 -11.299007 2.798792 -1.895981 8.265006 -1.6665393 -10.40071 0.72413987 -0.6135932 1.7678969 5.5735645 14.499137 1.4707979 1.4866236 9.830651 2.0470426 -1.1411159 -9.67332 1.4815068 -2.8634372 -4.6484737 -8.514293 1.4703763 4.2952313 0.8825227 -1.2416439 4.680715 14.035303 -2.7989156 7.9486017 6.310684 11.689116 -3.8508108 -0.8751993 -2.5817404 -8.22433 -6.3326902 2.2102237 -5.9183736 4.8059616 4.700419 -4.340907 0.52508837 4.584913 0.5471659 3.3572726 0.53449607 1.5904263 3.6230464 -11.544053 2.2334921 -2.774217 1.2395716 -12.262263 7.2778764 2.7661092 4.643226 -3.4542186 -7.549107 -0.051407836 3.2984986 -0.6319507 -0.6076765 10.554715 6.1272187 7.9043713 -6.2564726 -2.65616 -3.1331043 2.3437982 -1.8602774 -6.138465 1.0145464 8.921683 -1.6160766 1.27821 -0.763494 6.236951 2.8621798 -10.344437 -1.0969034 1.3511086 -2.9515052 3.5008175 -1.8130507 3.7057219 10.140714 -9.0381565 -1.971704 -3.9952745 -2.3638225 14.709711 -1.015133 -1.1097494 -0.39787382 13.25848 6.6200433 13.747397 -2.0997357 -19.443777 -0.36434177 8.793552 -13.9008045 19.941732 10.988414 -2.103224 10.363757 5.111374 2.9392421 -12.146866 11.546017 19.676714 3.2925117 6.8958015 -2.3441901 15.98569 10.203612 1.2278687 -3.571813 2.4973204 9.315376 18.086296 -9.938392 -1.8787022 17.810965 -13.574498 1.4794968 10.860152 2.2186513 -17.874464 -1.7546499 -1.3500813 3.8982735 14.32591 12.3502 12.6804085 -5.1984944 -7.380409 1.1389524 -13.732471 -5.531302 5.038297 -10.620115 21.89521 5.153197 -8.521817 -0.46702275 5.2569237 4.939811 9.767268 -7.105133 0.7747764 -3.413706 11.096807 3.3928792 6.066304 -1.2165217 -2.1813056 0.9469904 -4.049218 -4.3762283 7.482332 -2.6167574 -0.31570435 -2.65781 1.1309105 -3.0238266 12.137802 6.544073 0.5868536 -0.85711944 -6.2668567 2.6511552 -0.7841992 -4.29843 -3.5737655 -2.4124298 -3.7888644 -5.2278523 7.4560585 11.574836 5.021962 3.587478 1.0364486 -4.359293 8.527239 9.613017 1.8842057 0.8400549 -2.1722682 6.8711476 -2.918048 8.030363 0.5926896 5.210764 7.0090175 -2.6701946 -2.0530336 -12.156573 -5.303522 3.737563 -8.720263 -9.226555 -2.7495863 -4.1287966 2.274428 -2.9596763 -1.1302058 8.574029 -0.49441707 -1.7428423 0.38792336 -0.46008462 11.465307 -2.8666906 -2.9661536 -3.8974054 3.1193707 -4.94632 -3.6623433 -3.7037609 9.582484 -0.70468587 0.77824104 -3.346165 -0.71173245 -2.5044687 6.268902 5.824591 4.1259255 1.2465112 0.8694073 7.8910985 -0.5226003 -15.416157 -4.1345267 -2.2960114 -2.2483523 -3.7922463 1.4457935 0.877537 2.9002945 -3.1644912 1.2090285 2.884818 3.3108065 -1.9325567 0.88914675 6.0480113 7.348877 -2.2398465 17.202223 5.5521464 4.0870357 -9.590239 -0.11806473 4.152181 4.648471 -7.167916 -4.942013 -0.57811135 7.8367815 -9.324159 -0.6356208 -7.251394 3.8797011 -4.1345515 8.856018 -0.06179592 9.876595 -7.0441823 3.045492 -8.33699 -5.6828213 3.0218418 2.992373 4.3057194	3-ADP-glycerate(3-) is trianion of 3-ADP-glyceric acid arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-ADP-glyceric acid.
79408	1.6317031 2.1587052 -0.49080056 -2.3747668 -2.0705345 -2.6624482 -3.4619293 2.6821225 -2.4064744 3.441204 5.2233195 -2.4505427 2.4530625 4.3272986 1.266895 -1.5854932 5.682497 1.2346487 -6.111241 1.3218606 -2.8588495 -1.0044919 1.5970478 -5.4605885 -1.9006546 -3.2280452 0.16397226 6.64037 -3.5170789 -2.985296 0.30409855 -0.5864388 1.7486528 4.572874 1.127979 3.6523178 3.5602345 1.3563595 -0.4108264 1.640887 -1.0078388 2.6004705 0.8904189 -4.729853 -1.4367945 -1.9032452 5.2176156 -1.5886232 -0.77204204 2.9909906 4.9442205 0.43760377 2.8679142 1.6657778 0.6317883 1.0494636 -0.88165283 -4.0944386 -1.8557391 0.046959996 1.511457 -2.4888008 0.47828263 4.0366783 -0.14523178 0.7198305 1.2807208 -0.24421392 1.2343423 2.1264634 -1.3962008 1.6861435 -2.8711667 3.3730252 -0.17628008 0.21594529 -4.4878426 2.3919919 3.9378443 2.891391 0.006158471 -0.5694164 1.3019878 1.5822902 -0.40284625 -1.8569111 1.2842177 0.020467572 5.673265 -1.5775465 -0.98146087 -2.7439075 0.9926464 3.001868 1.7296317 1.9551522 2.77943 1.4822413 -0.75178844 0.8364695 -1.7009094 -0.7741389 -0.14106178 -0.73041767 -0.390687 0.56928563 -1.3357136 -1.9163978 1.311592 4.3540006 -2.8119116 -3.7934704 -5.120109 -2.8801017 0.96994257 -0.35839063 1.9426293 1.6993922 0.5320361 2.8281617 0.16364509 -1.4415028 -0.8549343 -2.0293617 2.437565 -4.6307287 3.695099 3.9003851 1.7850118 4.611509 3.610789 -0.6780992 -5.214446 2.2424195 1.7556769 2.1965752 -2.1465948 0.84806967 2.4561112 3.3723435 -3.8354232 -0.9418558 -0.290621 1.4946294 6.6216884 -7.2986803 -2.2547207 2.8071117 -4.6710033 2.6464906 3.253092 -3.384365 -6.5828547 3.2657897 -1.1658702 0.20825382 0.122714706 1.7474424 3.5759964 -3.827108 -1.0143108 0.13356537 -3.2573602 -2.667172 1.2567625 -0.1334442 6.5742607 5.1658406 -4.40645 -1.8461435 3.0392718 3.2181196 1.7577437 1.1272784 1.625867 -2.971762 5.2701764 3.1672878 -4.2923226 -0.33893278 5.6289606 -1.6174802 -2.9279094 0.29153126 1.7830204 -0.3044945 -4.00984 2.0144043 -1.2638307 0.5372413 3.3093934 -0.07123633 0.32021093 -1.8114734 0.5364598 -0.26418108 1.4602907 -1.4168226 0.22226481 0.92252105 -1.3517033 -4.7034807 0.4705652 1.7119268 -1.8845875 2.1021013 0.20904201 -0.6893092 4.0140996 2.1044388 -0.13364774 3.3280444 1.1832542 0.742236 2.1896257 2.9458454 -2.1987665 1.8499377 2.531549 0.2541539 2.32959 -3.278892 -4.8503737 -0.7632152 -6.1243396 0.31056643 2.020997 0.265513 1.9406687 -1.3163477 2.7961683 6.1098247 0.37340152 -2.2454867 -0.9672867 1.371509 0.51090807 0.36310315 0.7088096 -1.5178734 0.84247565 0.21700132 1.1443465 -0.34276265 -1.2783667 -0.33824524 3.3483305 0.62237024 -3.4018545 2.0102806 1.6374165 5.5663757 3.6041577 -1.4992807 -3.575857 -0.5159118 0.8837146 -2.1750093 0.9002841 -2.1520302 -0.8034895 1.4384036 -4.4985814 -1.5064455 -2.6713176 -0.95659995 -0.42575753 0.28905094 2.0401378 1.8613639 1.8895626 -2.777852 1.5778041 4.497077 5.505288 -3.6427264 -0.81580627 3.1895347 0.45992157 0.44698375 -5.959724 -3.5284617 -5.069171 3.6540425 2.1974962 -0.42592868 1.7249954 -2.726235 3.2981632 1.466826 3.7134857 2.5382605 6.5467515 -2.895096 0.8237077 -4.51226 0.5858566 2.7568142 0.24532174 2.7399378	Ethyl 4-tert-butylbenzoate is a benzoate ester obtained by the formal condensation of 4-tert-butylbenzoic acid with ethanol. It has a role as a metabolite.
91826560	-3.2948961 14.145371 -9.177812 -5.513121 5.1574965 -15.761843 -18.723059 6.1554513 -15.556688 11.425858 11.659523 -9.459492 3.3265023 11.112972 12.65164 -5.3371477 3.6822758 2.3532197 -15.305776 7.029367 -11.559051 -1.8167205 0.34524277 -9.65094 5.39162 -1.8107522 -3.1839905 12.483872 -2.322686 -14.03469 -5.322249 -3.08231 4.903078 3.9681256 -4.2710342 10.206009 6.321382 5.2076974 0.6310781 -0.20007819 -7.1144648 7.669119 7.712467 -8.858854 -3.9319687 -7.1895995 17.578152 -10.521852 -8.610539 6.5583315 17.399717 1.4609674 10.302175 4.713751 -4.2568455 -4.476255 -6.8032074 -10.514587 -12.770403 1.6966127 9.194556 0.41956818 -1.7691079 -1.6702503 -2.2731607 7.656433 -2.1058762 0.2953226 -5.84377 3.8451688 0.027717933 6.0929594 -6.874661 4.300275 -4.122117 -2.3319402 -6.1256356 7.041721 10.850308 13.988079 7.780833 -8.340165 1.4442357 1.2782638 -6.973612 -6.041456 5.293079 -7.0195413 13.26792 -1.0173558 -0.6663741 -14.937247 -1.5035269 3.5460753 5.2880573 3.722685 -0.8990744 -3.4077437 -18.822773 -1.1049321 -11.383922 -6.262656 -9.961907 -5.1163015 9.439373 0.29427528 0.9796934 -12.522415 3.4782429 4.758331 -9.5321455 -9.675898 -10.070903 -4.6039085 11.57323 -6.9985023 12.112651 3.8152528 -2.5220966 11.536809 2.3707328 -7.099942 -8.208618 -3.6882827 20.864922 -10.884874 7.033108 12.210858 1.4367307 3.0378785 13.851557 2.6107578 -13.271214 2.1402996 5.8388634 5.769727 -9.0727415 -15.439478 -4.4940395 7.716198 -3.5664668 -1.8050823 3.3790889 6.393864 20.838627 -10.097698 -3.1336286 0.33652788 -12.248205 3.009031 22.638975 -18.167145 -22.020985 4.878113 -3.948742 -4.255316 4.20189 -3.419482 0.3157085 -14.40523 1.5255054 -3.929258 -9.883351 -3.8898754 14.409212 -4.6280923 19.138235 6.9064646 -9.547618 -9.561129 -1.789821 -6.78409 12.857385 -0.91866976 12.427528 -10.230688 9.040641 -2.8631768 -15.885018 -0.25442266 20.8186 3.3037314 -10.27149 -4.982318 7.943969 4.15558 -19.880491 7.714343 -5.5049434 0.4328262 17.268902 -8.452274 -2.7657933 -5.6495547 -13.865612 -5.8093257 10.077456 2.9353657 -0.26756752 -1.9529412 0.3037979 -28.002632 1.2742798 4.788118 2.7091613 5.2081237 3.5743814 -6.350604 14.887892 6.029343 -6.660105 22.927406 5.622772 3.2014413 12.2432995 1.8602037 -8.349921 7.5752683 -1.540618 -10.15455 8.070148 -21.14283 -15.347465 -9.427321 -13.294312 4.6271534 17.108688 -6.9371057 6.2485967 -4.810501 2.7653904 22.78085 6.630435 -7.08561 -6.4932294 1.219346 -8.016629 0.2152806 4.522999 -6.333164 -0.083655335 -10.162876 -7.1725273 1.6938775 -8.650502 -6.458499 10.278265 -1.398371 -11.576314 8.0310335 2.5209613 16.588732 12.057626 -1.0693562 -10.407516 1.3698616 8.733118 -3.8779807 1.1519097 -14.518686 -3.8122282 -3.3338087 -12.860909 7.5011506 -17.028976 -4.2078815 -6.3828983 2.555017 0.12323177 11.414799 4.153826 -2.6983304 2.0074227 15.1536665 20.43902 -13.726145 7.861944 15.826603 4.7149425 0.7773199 -15.50564 -18.424547 -7.584492 18.396057 9.011291 -4.2264028 9.911675 -1.8755271 7.8557277 -2.1715865 0.9290632 4.3348093 11.996396 -4.2253366 5.1328187 -5.071925 6.0847306 3.1917994 -0.1566315 9.801187	Spirit blue(1+) is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of a spirit blue base.
8681	1.5182557 6.784507 -2.5475802 -2.9373221 2.2003016 0.8919877 -3.6152332 4.917796 -0.2300501 1.8994175 2.1348543 -5.161791 1.4037073 13.688795 2.1563601 -4.7012925 1.433198 1.4079856 -8.414611 3.1920109 -2.9072533 -3.942441 -4.2536993 -3.719885 -2.7911153 2.278357 -1.3671778 5.307715 -2.273482 -4.8592024 0.5057499 0.01777114 3.329184 3.962396 4.495581 3.587913 1.1346292 3.8708684 -2.1452112 -2.1145134 -0.7376021 -0.9301761 0.8511478 -3.0676003 -4.394279 1.9135478 5.859512 -2.3571093 1.2719518 -1.4207637 3.0942106 -2.5329387 3.3611457 3.3059366 0.21639982 -2.4718337 0.2507594 -4.9347844 -3.451033 -2.5525882 -1.2171758 -1.8149931 2.008983 3.3008518 -1.7796085 2.2459652 -3.7405148 1.5751288 -2.0097413 -0.20925218 1.1362505 1.7446433 -4.4369183 -4.602627 -2.3353472 -0.44333848 -5.2295556 4.823196 5.6991634 5.037528 0.9262172 -3.4645123 3.0388536 1.6459637 -3.1330974 3.329201 3.7581284 0.83679575 6.157563 -2.6693778 -6.036393 -1.2320833 2.2643595 -0.64060134 -1.3920531 2.6187878 2.1484363 1.7202652 -1.4049119 1.2405434 0.23522978 -4.519705 -5.065185 -1.1421086 1.2582322 -0.31035525 3.5394022 -1.6853518 2.1658235 2.6609476 -2.238452 -1.0169767 -5.6430144 -4.613511 4.0327163 -0.7723985 4.4636245 -0.94551015 0.13356967 7.441379 6.4667425 -2.1842659 -6.625686 0.13730279 4.259389 -7.903193 8.867359 0.3231473 2.5651772 5.903253 5.367575 -0.6746212 -7.165416 2.1540763 9.654552 1.9249275 2.499455 -1.3963679 7.390855 7.933478 -3.646869 1.348928 0.70515543 3.0254664 6.1332827 -5.425806 -2.140003 5.460389 -8.422596 2.1675885 5.2511716 -1.011497 -12.154285 -0.259767 -2.5633686 -1.6471462 5.5902667 3.3023593 4.6872663 -7.2869477 -0.11809267 2.2212012 -7.948945 -3.551787 3.777639 -4.253568 6.347368 3.8155186 0.6175045 1.2268097 1.6011875 0.005747132 5.181105 -1.4521154 0.716439 -1.9816331 4.4709826 1.4086444 -0.6374357 -0.23556155 2.7215362 -0.49877882 -1.7128601 -4.912775 4.839212 -3.57728 -3.972804 3.8894918 -0.41517448 -2.5890243 10.47194 4.6627364 -1.2267607 -0.914445 -3.1442394 -2.4102721 -2.2486503 -2.0855777 -1.0107967 -1.6152571 1.3063312 -6.7630353 3.6689403 3.9083335 0.16480944 3.2080524 0.35338947 -3.2504065 6.0521526 2.8563797 1.5513047 6.0022416 3.4492986 3.424647 2.292088 1.5717499 -0.32974884 5.0797453 0.87443477 -2.461854 0.45903698 -6.4332623 -4.9766235 -1.1676613 -6.2330627 -3.3808239 3.152511 -4.4633074 2.3359408 -6.0572762 -0.044562653 4.0927386 0.9357637 -3.1443813 0.01358564 -0.6418382 0.98668736 -0.11887432 2.5405376 1.0957407 2.3062503 -6.8807974 -4.1950846 -1.5363516 2.277295 -0.00035783648 5.1551366 0.9761908 -0.31077266 1.4508384 2.4339364 4.096561 3.9047558 0.65595585 -0.8740119 -0.2790264 3.1682754 -4.326717 -1.5399083 -6.792601 -0.6150737 -3.730371 -5.957873 2.967662 -0.86515117 1.0962594 0.25578654 1.1525898 0.18107185 1.9968868 -0.1842717 2.9413595 3.7368455 3.508318 5.0185957 -2.482885 2.8736002 1.4672792 -0.4807292 -1.4754088 -1.670806 -3.7069092 -4.1789465 2.0524387 4.576725 -3.813405 1.9873276 -0.11968362 1.8995755 -0.45214686 1.5241015 1.1414595 4.7893667 -2.8266697 1.6196356 -5.687028 -1.1929681 3.780008 1.2796437 1.6966367	Oxythiamine chloride is a organic chloride salt having oxythiamine as the counterion. It has a role as an antimetabolite and a vitamin B1 antagonist. It contains an oxythiamine(1+).
91828234	0.13741559 9.276485 -6.3565855 -6.499382 4.9339495 -7.721292 -12.346 6.471525 -6.4582906 4.7839346 10.292125 -12.464565 3.4908814 15.529554 7.7033386 -4.5074115 3.9032252 0.60977006 -14.355265 4.9741898 -6.5311904 -3.9043489 0.38590884 -8.335564 2.0577157 0.7705345 -1.9884441 10.206689 -3.8473437 -9.851733 0.12413785 -1.0325708 5.47683 7.261528 -0.73666286 8.583337 2.398114 4.4751515 1.5975952 -1.4634591 -2.6481676 5.2052436 4.133504 -7.6943836 -2.1647701 -2.1609874 14.383277 -6.8223777 -0.425151 5.5687704 8.748438 -1.6523095 5.416445 4.6660433 -2.9017334 -2.6327524 -5.6492157 -7.775469 -7.81385 -0.12245491 0.71586716 0.51603514 -1.4824007 -0.6205435 -4.003483 2.379044 -2.2591782 3.3816023 -5.052997 3.5438113 2.7027054 1.0123947 -2.7627358 -1.197243 -4.138366 0.5017116 -7.1769567 7.9135003 13.185997 11.144091 5.895997 -5.590618 3.0647027 0.67932016 -4.286383 -0.013830744 0.75481 -2.4687347 10.007578 -5.0021973 -5.331058 -10.375509 -1.1929412 0.63184744 3.653376 4.4365273 2.8128107 0.18169412 -11.196211 2.4398227 -6.641622 -10.145051 -7.8914886 -0.30669317 5.3645306 0.40626085 1.4725792 -8.882635 4.3179717 3.51133 -7.5223813 -2.882247 -6.6852775 -6.5886965 10.970252 -4.9005575 8.881096 1.9181672 -0.022219852 11.087471 4.4519753 -4.4402843 -7.4692545 -3.2978678 13.455949 -9.839492 10.354227 7.129855 -0.138194 3.4568105 8.072311 2.0797033 -11.794806 1.3252149 9.553777 5.228024 -4.1227775 -7.556947 2.7662022 9.756907 -3.3102603 -2.1882133 -0.81006515 3.8000667 14.049384 -8.241117 -4.054786 3.7117417 -11.086567 1.6917491 14.0368805 -7.9812717 -19.693735 2.0806904 -4.3187904 -2.8997915 3.6287925 1.0413305 0.34375542 -12.852676 2.0887234 -2.6640606 -8.583538 -4.271577 10.967079 -4.5217743 12.701954 7.6830215 -3.2449303 -4.1738324 -0.019250989 -4.537924 10.463364 -0.9752332 6.5248775 -4.659644 6.394201 -0.4072942 -6.159805 2.4634695 12.236031 -0.17244416 -6.13325 -5.3768516 5.9434714 0.563969 -12.758586 5.239733 -2.9201188 0.39102048 14.796591 -4.0959845 -3.9977748 -3.049677 -8.015984 -5.5302553 -0.3793485 -2.5949776 -0.7997517 -3.5259225 3.749637 -15.7841215 0.8321552 2.4516664 -0.34206462 4.542777 0.6421881 -6.033849 13.454983 4.9278436 -4.5898066 15.836247 4.4701366 7.517759 6.799713 3.9776008 -2.055691 8.917809 -2.3404481 -6.6773896 4.952765 -17.556269 -14.0365305 -5.706047 -11.009983 0.6254674 13.134278 -8.084231 5.2381 -6.9701676 3.8443289 18.224442 3.3705058 -7.3521914 -4.117957 1.1278641 -3.3794107 1.7524775 5.1870127 -1.0413179 2.4339364 -9.882713 -5.8756084 0.91609186 -3.769582 -3.723913 8.375197 0.98515034 -6.5759373 4.9036765 0.541666 11.318384 10.324829 -1.3260326 -7.5584035 0.6255627 4.798751 -3.296856 0.26672918 -14.335528 -0.24968314 -3.3898652 -9.07324 9.209068 -11.437105 1.4769466 -4.2484336 2.303042 -0.9978368 9.040587 3.7642813 -0.7503458 2.9256446 11.274393 14.591232 -10.94073 8.118267 10.688314 3.3096993 -0.027189562 -9.389855 -12.54371 -4.4635367 13.21991 5.043208 -4.469774 6.7732944 -1.5407879 5.6999393 -3.1346126 1.5614296 2.6726556 9.508619 -5.6724954 2.4939196 -7.3712955 1.6091707 4.7808514 -1.9046283 3.8578439	Mauveine B2 is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and 4-methylphenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.
441478	-1.0630072 3.2164953 0.87974167 -0.1341962 -0.7894864 -10.048768 1.2394316 -0.44484442 5.295976 1.5142794 -1.446608 -2.6148548 -4.1749196 2.3668141 1.2962677 -0.3002383 2.1903086 -3.2082934 -9.37638 4.6043177 -2.5771697 -6.3774896 -3.943293 -2.7971702 -3.1914387 1.4727216 0.9239041 1.8697122 0.45332855 -1.797003 0.17386882 0.17170008 2.2876384 4.5587206 6.8939075 1.0690104 -1.8846736 3.2780309 1.7576253 1.2808886 -5.3282385 1.9488137 -0.71090066 0.39366835 -1.5369334 0.50806975 -0.2642209 2.3037438 -1.4591082 8.323641 2.7290766 -0.67050856 3.578304 0.51566315 6.117889 1.2465334 -2.0550084 3.8397684 -0.9912154 -0.6597859 2.2795396 -3.2981312 0.6412397 2.3103848 -3.675279 0.56433535 1.8819015 2.8629358 -0.91155547 -3.0272458 1.3472134 2.4859579 -4.0489388 0.93425626 0.12116751 -3.8202074 -6.7982373 4.4750834 0.15566914 1.6083281 -3.2298293 -4.460711 -2.2055318 1.8646723 2.2045143 -1.3759412 2.7923648 1.4437977 2.1939754 -0.98845357 -0.40451467 -1.072633 -1.1091981 2.2309558 -0.5063255 -1.7826729 3.446761 1.3758057 -0.4448329 -2.2011936 3.3552284 -1.1691215 -5.8253384 -0.19795978 4.669628 1.5787115 -1.3061575 1.0936182 0.31081125 0.7954206 -3.1193826 2.0021596 2.0540216 -1.2257777 5.2319884 -4.747968 -1.0263424 3.106561 4.374453 3.609641 3.5189376 0.7057054 -4.492674 -2.8169415 2.0552702 -6.731817 6.503674 3.7953207 -6.213199 3.1157491 -0.24662022 2.2092624 -4.6083856 5.6850877 9.669783 1.786347 2.4070652 -0.970469 7.302448 5.311443 -2.7732182 -0.2692155 2.115479 1.6495303 8.924765 -3.2925205 -4.00237 5.6221023 -4.7090993 1.0004041 4.02615 0.71269894 -3.5795288 0.9945107 0.5066853 2.4936295 8.305754 2.5774071 7.2201867 -2.5710151 -7.9764977 0.95357734 -2.7704709 -0.38315716 1.5534354 -1.8085061 12.802587 3.3006253 -4.524812 -0.9749923 3.2599564 4.565302 3.6559372 -0.25353932 -1.0597076 0.9905969 5.315937 5.1524587 -1.6934311 0.4714962 -3.888494 0.10899727 -5.8475924 -0.2468894 0.6355615 -1.5137832 1.2103333 -3.776814 0.9930877 -0.7065755 4.1335583 2.2095332 1.9233067 2.6103518 -0.1038513 3.0756536 2.0287678 1.1800215 0.66158277 -0.15805717 -0.18512458 -0.10876045 2.232351 5.5771613 1.3792077 0.12564373 0.16618694 0.7670349 0.9960101 3.5155096 1.2699567 -0.024971362 -3.061569 -0.85811746 -0.5649245 3.1641762 -1.5253497 -0.3892123 2.308565 -2.7495522 -1.1451588 -1.4511673 -1.2686567 4.277018 -1.587541 -4.5479875 -3.4917417 1.3427047 1.6420612 0.8839548 0.79912055 1.737294 0.6791977 1.6644859 -1.4206456 0.6730898 4.1328526 -0.14555 -4.8958955 -2.362704 -2.5619369 -1.3764554 -2.2537148 0.81614625 2.944107 0.13760936 0.9989861 -2.2176673 -1.5656035 -1.8215852 2.3933163 1.4122529 -3.7407694 3.1842623 3.2079093 4.126965 0.85681915 -6.07256 -2.1487818 2.074373 -3.372425 -2.1727104 0.89178157 0.8443026 -0.38475707 -1.1392558 3.6851835 1.2612062 3.718799 -0.13430427 -0.025341138 0.7661066 0.8074668 1.2460564 5.8312445 6.0064783 -0.6689105 -2.6097806 1.780366 2.5031836 -0.16610207 -1.3122464 1.80528 -0.6253168 3.6007948 -3.7606266 -2.480148 -1.7859377 4.921202 2.0255232 2.3812652 -3.6640143 7.087418 -0.9518285 0.2566803 -6.538044 -0.29469177 -2.6154625 4.025503 1.5929258	Beta-D-glucuronic acid is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.
2971	-0.36721015 3.0185947 -1.7318549 -4.621351 -2.4329903 -2.2906516 -4.5599875 1.4782057 -1.1193929 1.3565718 6.662578 -9.1604 2.2956302 9.77137 0.8321718 -3.6817477 2.6515746 3.5731893 -10.6795225 2.1363645 -1.0815284 -3.8107474 1.1678779 -7.784765 -2.3033688 1.4708912 -1.087925 10.034056 -4.523019 -4.115589 1.5074936 -1.9555018 0.06834695 5.826946 4.473497 6.537925 -3.5462098 7.2795067 -0.6289086 1.6477737 1.1688464 -3.132986 -1.1713811 -6.812356 -3.1105459 -4.249001 1.4580351 -2.3538814 2.0640733 4.2848406 6.436082 -0.07067537 3.0260165 6.639681 0.7654762 -2.5881343 0.6529873 -4.479541 -0.8262816 -2.4706 -3.010694 -5.651146 -4.2197285 8.756995 2.8854618 -1.25799 0.3837296 3.1196818 1.5118873 1.6221555 1.2958244 -1.9307883 -4.348118 1.7982899 -1.3716718 -1.4223664 -4.797112 9.293749 5.494635 7.0691676 -4.16533 -3.2332208 1.2794905 5.4283743 1.2454661 0.35136464 0.8969126 -2.1110766 10.994259 -6.284497 -1.8653355 3.4386077 4.567652 -1.0940427 0.04417087 2.8500705 3.4439995 1.8169255 3.8856895 3.9657433 1.7404193 -3.5155041 -6.92925 -2.054436 -1.9277124 3.949681 3.0288374 -3.8972914 1.8866905 5.108633 -4.1974416 1.1782159 -8.545559 -3.1366408 3.4620829 -0.09399103 0.56760615 0.6355848 3.9675448 6.2304745 8.456827 1.2698195 -5.070108 -0.7875738 4.5121074 -11.559748 7.538696 3.5794709 -0.6435449 5.378036 8.671626 -4.304627 -6.20705 1.544791 9.215245 0.8423477 4.087091 3.6580355 9.372131 6.72331 -7.066952 -0.42269096 -5.451858 2.2048562 8.1720295 -9.777615 -4.7151866 5.1293573 -5.91277 1.4831245 3.8312323 -0.9706217 -13.125931 3.6539214 -3.3677008 1.9195342 5.2648163 6.158398 6.710429 -4.9885225 -6.342267 3.8346488 -4.2107344 -4.6767573 7.8370485 -1.3234085 5.7147236 8.632835 -3.0885317 2.3870854 3.274016 5.5286145 0.526792 -0.42635563 -2.427787 -1.7005582 9.013756 4.341488 -6.0623302 -4.0009594 1.9667189 0.5281123 -4.3544455 -2.2876961 3.8298724 -1.0608813 -5.589806 5.7073817 2.968037 3.7594628 0.55039155 7.2949524 -0.12492156 -1.9919217 -1.7377496 -0.27171206 1.6963041 -0.1824681 3.5493622 1.043346 -3.2890027 -3.7359657 2.0980191 4.1262975 0.3163618 -1.4685643 -0.3795056 -2.0275953 2.545196 1.1396284 -1.8852267 3.9714746 4.447629 -3.2124114 1.5576849 -1.194441 -3.0031505 2.820766 4.1684074 -1.454797 -0.76468587 -1.560144 -3.1729963 3.642769 -12.044211 -0.68138325 3.1819131 -2.503888 -2.1818213 -1.6262655 2.2913342 5.4250813 -1.2941473 -6.529391 1.3110192 0.45948285 4.4786177 -0.79669654 -0.7041966 -0.4946253 -1.4913883 -4.419813 -1.4224558 -2.4884458 1.2847564 -0.30166999 4.660113 -1.8489014 -2.1296394 1.6522955 3.0813966 0.46144056 1.5517907 0.1540193 0.37265527 -1.2555826 4.0016503 -5.019077 -2.022871 -4.4246616 -0.19542381 -6.7520266 -3.8139613 0.6051872 1.4806324 2.298151 1.2062705 -2.3647108 1.9333705 0.19364268 -1.5139856 -3.5446403 2.5964432 5.101566 2.3137913 3.548914 0.80242 1.1498016 5.703483 -4.36626 -9.150253 -3.201903 -6.840801 2.2149358 7.9703326 -0.2908538 2.5577345 0.27787304 6.7520566 1.5331821 2.9645302 2.7679818 7.7463684 -2.0007915 2.4067965 -7.1372595 3.3556032 0.17738464 1.4487411 8.467008	6-decylubiquinone is a member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has a role as a cofactor. It derives from a 6-decylubiquinol.
6852376	0.1598788 4.903642 -2.272704 -1.5571414 -0.3004094 -4.987964 -5.481839 0.8472553 -3.481169 1.852979 5.115446 -4.3345823 0.8978246 7.768879 4.4087644 2.6244519 4.932521 1.5408968 -5.9140654 4.757059 -4.6957207 -1.3712914 -0.2452122 -6.0446978 0.9631702 1.2546246 -0.97512245 7.237501 -1.0528536 -0.7142543 -0.6191971 -0.6187168 4.1109996 3.9137204 0.5390305 1.9030641 1.7534807 1.2468692 -0.7356661 -1.541958 -3.962581 1.193539 2.7088141 -3.5732043 1.3861015 -2.786289 6.1538696 -3.7342632 0.2918354 3.8725631 3.9984972 -0.92458886 2.4234242 1.1581343 -1.9384644 1.9655176 -4.4711075 -1.5807287 -4.2294044 -0.15866995 -1.8039179 -0.21485364 -1.9500214 2.8413756 0.17231989 -1.0134735 -1.4463847 2.212424 -1.5169666 1.3123771 0.9383255 3.9187276 -0.60001975 -1.3508103 0.324947 -4.152524 -4.6177073 7.6299047 7.3712535 4.964812 2.6333334 -3.5142612 0.66161525 1.4483721 -0.020495474 -3.2185886 1.1567243 -4.1902175 9.7375145 -3.1845388 0.22206017 -6.432817 -2.0053337 1.1176236 -0.37403798 3.2225604 -1.6705759 -0.11583673 -5.907799 -0.8326204 0.47262466 -7.419386 -6.7388086 -2.246192 6.642547 0.6094203 -2.2311828 -4.337831 0.94196415 1.1401204 -2.468507 -3.5324163 -1.3348162 -1.570972 7.444778 -6.2759447 1.9093866 -0.437272 1.7375727 5.622508 1.7586234 0.44158933 -5.652541 -1.8617831 9.410853 -7.338606 5.106849 4.349269 -1.361094 2.535531 2.3020222 0.7760781 -8.742362 0.76444364 8.314144 5.3953285 -0.6450726 -3.8983674 1.6424936 5.690544 -3.4764743 -1.2720448 0.9409936 5.1360707 6.8593035 -4.486205 -1.9695396 1.2923611 -5.580509 3.1756015 5.77026 -3.5608058 -11.161219 0.94379133 -2.1216536 0.22130275 5.390958 -0.3930136 -0.47005627 -7.702078 -2.0759935 -0.43377358 -4.811068 -2.449084 2.2321584 -2.5341058 8.691767 2.9417117 -1.6381559 -4.7443695 -3.6407566 -1.3760667 5.5771804 -2.0149686 2.5250747 -2.3905113 0.59074485 1.948832 -3.9239888 3.7402954 4.851865 -0.4618098 -6.7856684 -1.9305677 5.158083 -2.268293 -4.1624436 1.3381205 -2.1770573 1.1934636 5.9929104 -1.0403061 1.4442084 -2.142478 -6.8876495 -0.76219165 4.360593 -1.862076 -1.4794964 -0.5079007 4.449493 -7.3355045 3.592928 2.5002234 0.98896235 1.0527285 -0.49787295 -1.85782 3.0344288 3.4286728 -0.25874233 5.88976 0.37022048 -0.35820323 5.5311346 0.8964004 -0.7990889 0.7099253 -2.1115396 -2.9760604 5.1669016 -8.1815 -4.4753075 -3.2074106 -5.606141 -2.908296 5.0574007 -2.854905 0.23140748 -3.5129137 2.47748 6.288892 3.9420557 -1.165211 -2.7993684 0.9416683 -2.8801167 1.8851581 0.5374856 -2.4972367 0.074386604 -7.1241817 -5.375752 1.5203387 -2.147127 -2.2148602 2.9781747 0.94259953 -2.4482722 1.93458 2.1095657 7.5736465 3.2067995 0.35177267 -3.844288 0.8151603 4.3113437 -6.9338017 0.87157655 -4.387952 -3.758105 -2.261289 -5.341704 2.6212513 -9.890177 -2.4582376 -1.6260059 0.4525856 1.7446032 5.0580916 1.8964291 -2.079114 -0.3199748 8.785466 7.9673343 -5.245175 2.7027242 3.7312186 -1.199285 -1.9394336 -8.939157 -7.2356577 -5.3179946 4.9170966 3.9857738 -5.955738 1.9235227 -1.3515972 5.9668207 0.35705355 -0.18011005 -0.3464268 6.591787 -0.73273224 1.7445526 -4.399825 2.9222527 -3.0630927 0.9040611 3.3958366	(R)-SKF 38393 is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the R-enantiomer of SKF 38393. It is a conjugate base of a (R)-SKF 38393(1+). It is an enantiomer of a (S)-SKF 38393.
52952639	-0.45637152 1.5767204 0.20055854 -3.4553752 0.8342289 -3.581685 -3.8446302 2.1603792 -1.364389 1.6502548 6.928006 -9.360496 0.7006228 9.894436 2.8776815 -2.743911 3.134737 0.98313785 -11.714681 3.7373743 -3.589939 -4.502502 -0.8539711 -9.57153 -3.031239 4.6240673 -1.020153 10.8977375 -4.5691786 -4.386299 1.599288 -3.0804093 2.2077441 7.691303 5.988306 5.934871 -5.332925 9.034278 0.2093373 2.1428487 0.63707125 -3.3956351 -1.4249206 -4.198082 -2.9172487 -4.0553017 3.0175586 -2.4923596 3.14901 5.8078623 5.9381404 -1.1474568 4.8960056 7.0720315 3.3062382 -2.7590153 -0.1586091 -2.7757998 -1.7089865 -3.3240564 -3.4004302 -7.7346997 -1.544544 10.7225685 2.6013775 -2.5454965 -0.46753052 2.2488332 0.95875984 0.47569013 1.0489087 -2.6171525 -3.488501 2.8079178 -1.9558554 -2.1594338 -4.8314404 8.066234 4.113954 4.6749015 -5.9407444 -2.7150123 0.27636212 4.7008095 2.2664587 -0.7738001 -1.2926275 -1.0071373 10.537432 -4.208132 -2.3276308 3.8614497 5.438544 -0.7635148 1.1652322 0.2029342 1.8426311 0.5983708 4.2544417 4.4388967 2.377046 -1.7549794 -4.019373 -1.0237819 -4.208097 5.3074813 3.047975 -2.7288435 3.868043 5.4287944 -4.1892147 2.9619117 -7.986064 -1.3972715 2.2844741 -2.9339998 0.38312972 0.72207755 5.077365 7.005022 8.18718 4.032228 -4.4255967 -1.47688 5.478204 -12.468346 8.44761 4.1431937 -3.0698297 5.0856595 7.9414005 -2.6655128 -6.2009187 5.248515 8.102342 0.6461177 2.3125486 3.0490189 8.910646 5.5542836 -5.9432197 -0.6493561 -3.1277697 5.2297544 10.371437 -9.8781805 -3.615981 7.0437417 -7.268779 0.48151386 3.2735417 -0.29211324 -10.019876 3.6180923 -5.2643223 2.2844684 4.20028 6.007344 9.376816 -5.2012386 -9.304453 2.9748979 -3.7938797 -6.6513815 9.644506 -0.7457238 6.2263646 11.644553 -4.296497 3.1488621 3.6015537 6.5255165 0.91348195 0.3677501 -0.94249415 -2.3637512 10.094784 4.5290127 -8.290451 -6.873697 3.1594758 0.2944849 -4.5681543 -1.7955923 5.2325068 0.9459988 -5.593605 1.8331805 4.6769476 5.855233 3.241058 6.1585903 -1.1620765 -1.6739544 -1.9431679 0.14777158 -1.1348677 0.18082339 4.187408 -0.62685615 -4.021424 -2.638948 2.4207182 4.2892327 -1.605659 -4.394895 -0.35728985 -0.6485205 2.4753618 0.50150037 -5.138517 1.9427023 3.8599243 -4.6769924 2.1024873 0.505304 -4.0199876 3.541357 3.8568172 -2.3233113 -0.8577919 -1.168473 -5.180031 2.507119 -13.533672 -0.528442 3.2444186 -2.2053182 -2.0236933 0.7545156 2.852738 6.5425477 -3.1160274 -4.4885573 -0.039370805 0.5515052 5.220726 0.47288895 -1.3294241 0.7957929 0.46449727 -3.503183 0.49734318 -3.1968486 2.4849436 1.3795655 6.4992166 -2.1921246 -3.5442634 2.7787585 1.7297496 0.26442054 3.0668092 0.066438 -1.1469842 -2.3956 4.8630037 -8.136632 -3.3308203 -5.611136 0.923151 -5.4270825 -4.147012 -0.14702293 0.64807117 1.2751712 0.45602632 -3.200025 4.923897 1.6958323 -0.79263115 -4.9905252 3.9827838 6.3414726 4.990926 3.3662505 1.137213 -0.112933405 5.2161207 -5.0728383 -8.551567 -4.326789 -7.74451 3.2949958 7.7670984 0.7724131 3.3486598 1.2302833 6.154984 2.819469 6.2330785 2.7161238 6.8335185 -2.588191 2.973214 -5.635495 1.9006758 -0.19866323 2.3048215 5.1065235	Lehualide I is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.
16759366	8.350325 15.562334 4.672273 -12.47852 4.503888 -11.125254 -10.158392 5.6153593 -17.172274 12.456823 26.039799 -14.867345 7.199272 4.2560086 2.154361 -9.050529 3.3016865 13.250029 -26.682747 3.7795844 -6.209513 -6.3184547 0.5684427 -20.427391 -12.900602 14.336302 0.3894211 24.862783 -11.893867 -14.1335535 0.57814145 -12.050452 -8.277245 9.606807 25.580643 15.536425 -4.2230253 28.348738 -2.1440837 11.377814 -1.5408052 -19.997915 -6.5056825 -6.782164 -21.778608 4.6684523 1.8599421 2.4648318 -3.8284538 8.400751 20.678095 8.220283 16.604866 9.056292 11.142353 -15.978157 -1.2264235 -0.56811863 -2.5626743 -10.881979 -0.4096105 -22.422295 2.0036137 27.109589 9.393948 3.4676385 3.3957403 -4.0133886 11.863298 -16.176132 4.2555056 -2.7020965 -10.199928 9.236899 -1.7812307 8.229211 -9.329967 17.064945 7.380954 7.1592903 -10.161304 0.59079516 3.1765926 18.321566 3.4053762 -1.0073807 4.8209586 4.100174 27.54478 -15.711299 2.3937247 8.788769 17.84606 -7.186366 -6.3591294 -0.42968884 4.9548097 0.31570104 10.10932 13.494029 12.274577 7.178979 -9.63095 -1.6138484 -22.027302 10.666895 2.457121 -2.3952394 10.942313 22.514488 -13.860458 4.427357 -24.766088 -7.4796066 4.665724 8.758683 -13.474799 12.154455 14.087318 18.652515 31.459415 1.9460242 -4.9951515 1.6441314 17.28065 -45.78985 24.495478 31.099787 -4.4113493 23.716404 23.472351 -18.342579 -11.045877 9.277608 18.171673 -4.6384325 10.774645 2.785006 28.125225 7.1081924 -10.5308485 1.8080602 4.326534 8.846158 24.74554 -33.00438 -6.3056707 27.194798 -19.43902 -0.50739205 4.492437 -1.0734333 -22.193352 4.0792623 -9.73733 8.449997 4.21909 23.568415 34.14201 -5.783419 -21.22485 11.819521 -10.373621 -13.644578 22.683468 1.149488 7.8114576 23.354855 -9.85355 15.755632 9.415618 20.659054 -1.0818032 5.663047 -2.2247946 1.3362331 32.98176 7.4296613 -18.142324 -18.656334 0.9415414 7.122526 -10.400407 -4.6015697 16.215126 6.9185333 -8.427408 0.40858197 9.531616 15.516376 7.093754 28.259045 -0.70969415 -3.6919281 3.1401074 6.989066 7.836411 11.658646 10.291154 6.1054583 -9.065622 0.5537216 6.142214 2.523515 10.859466 -10.1748705 1.1071682 -7.4942093 4.5587587 -0.3904357 -11.482928 0.35329697 12.293216 -19.68853 0.8643042 -2.8874173 -2.2998993 -6.4413815 19.00594 -8.123595 -8.531269 17.93233 -13.287003 6.87082 -37.24331 5.1893263 -16.700016 -4.051059 -9.15276 12.115622 10.437153 7.2948036 -6.2359505 -14.050003 7.1261506 1.4344038 25.847775 -4.2869754 -16.70421 -6.9315343 -2.7750342 -2.6773367 7.1238317 -8.206329 4.573813 9.091811 -1.0233622 -0.7047247 -6.555897 23.26186 13.915334 4.593278 0.7352431 2.056151 7.308817 -8.282038 16.215101 -11.769748 -17.609983 -12.09904 10.219195 -10.553275 -5.0142593 -12.110751 14.820473 1.1265612 9.120491 -11.400709 17.678507 -6.819759 -12.338804 -4.5475945 4.262462 3.125001 2.3857572 29.310413 -4.0821147 -5.815544 17.806942 -9.881152 -9.230025 3.9050276 -11.0932455 1.5372044 18.018696 14.045755 6.2292495 -9.931151 12.681272 12.375756 13.781974 6.547091 13.00297 -4.3315682 13.915995 -9.403801 2.3407173 5.5176954 4.44662 8.454136	1-hexadecyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
6093260	1.2101977 1.3275679 -0.3475682 0.14751542 0.2451747 1.3408358 -0.1739937 -0.7336914 -0.56646055 0.4550997 1.5395632 -1.3431965 -1.3227727 1.2285597 0.12519073 -1.1940954 -0.10786855 -0.18162608 -0.5536723 0.86311984 -0.41907957 1.4452465 -0.24754322 1.2081858 0.38693178 0.53054506 -0.9738952 -0.696818 0.416979 -0.6652374 0.42306197 -0.95404625 0.14212844 -0.07430771 0.49582785 -1.4212263 0.21722212 1.5864718 0.20947051 1.149106 -1.0946658 -0.73180646 -1.8253448 -0.12898414 0.74984586 0.8528938 1.3966532 -2.0846763 -0.6060778 -0.7947998 0.60121787 0.16323048 0.8908677 0.1336388 1.1906881 0.89350104 -0.4121121 0.27804196 -1.389796 0.07012172 1.5428357 -0.688345 0.14552246 0.18336801 0.17543828 0.47263682 -0.09135521 1.4773896 -1.1965381 0.62065077 -0.21148723 -0.9953855 -1.0459502 -0.36727068 0.75682855 -0.54464364 0.44622934 -0.09086907 1.8528836 0.64017427 0.122022666 -0.78816164 -1.7236623 0.7141646 -0.6629192 -1.6738374 0.6798444 0.9931312 0.98403794 1.235277 -0.010208577 -1.5694284 -0.92213744 -0.22335988 -1.3064761 1.2436061 1.0661583 0.101756014 0.61876625 -0.055353805 1.7456117 -1.0909475 -1.2854865 0.2970869 -0.4595389 -0.7838648 0.6138426 1.1290395 1.0736264 -0.8517686 -0.87440836 1.1541363 1.4321429 0.52532715 1.7434294 0.48681265 -0.26770222 -1.6415097 -0.84169114 -0.2894486 1.2745962 -0.85576487 -0.9555843 0.34190273 -0.4783938 -0.10689208 0.65275455 0.45973897 -0.2317142 0.49462065 -0.4850611 0.27319944 -0.040607803 -0.39322412 -0.08440742 -0.18330577 1.905444 -0.41749752 -0.23576793 -1.0397941 -0.80300874 -0.028282449 0.28414834 -0.7136474 0.48284072 1.0552723 0.22776899 0.46643698 0.119734496 0.08741835 0.5565214 -0.71491796 -1.475664 -0.43852425 -1.2749794 0.8329117 0.9072006 0.12917072 -0.75548905 1.0136176 1.0687324 -0.08125737 -0.8440593 0.12835716 1.146894 -0.5929494 1.0035204 0.3453216 -0.07498264 0.3884211 0.51611286 -0.07128695 0.51374364 0.6339332 0.26786292 0.6988325 0.777115 0.30264658 0.15915011 -0.81439245 -0.15446763 0.09935654 0.09080886 -1.8549745 -0.099094644 -0.2122556 -1.3672727 1.1056862 2.0184574 0.041394383 1.0833774 1.5744731 -0.56242335 0.841614 -1.2176034 -0.29806072 1.1353096 0.015788399 0.21816683 0.7746843 -0.09897856 -1.3601191 0.54489225 1.1946 0.42137125 -0.2171708 0.2689464 0.87034017 1.05337 2.055958 -1.1441276 0.89810884 0.459989 0.27614436 0.11453297 0.078622214 -0.4205805 1.0287409 0.18273106 -0.03962222 0.013924077 -2.6936247 0.5233401 0.078763485 -0.5008462 -1.3379076 0.3151508 -1.4109957 1.1846051 -0.038365126 2.0671787 1.6052785 0.48068705 1.502854 0.5060307 0.48760253 0.041636825 0.93458104 -0.1632221 0.48141035 1.3913767 -2.0137658 -1.6961415 0.5330813 -0.1068625 -0.7922975 0.547796 0.61870444 -1.4749086 -0.8662583 -0.21065411 1.3723956 1.2270186 2.3265252 0.4292976 0.6751416 0.17691308 -0.8015682 1.0202218 -0.077313244 0.9076512 0.5453594 1.1819721 -0.058659926 0.6436807 -0.34061313 -1.0457046 -0.51994956 0.60403216 0.92812705 1.1646785 0.024566114 0.93320704 1.0631169 1.6698095 -1.3505058 1.0179647 0.03821198 -0.8498963 -0.007886797 -0.22752428 -1.8383114 -1.8411528 1.0667826 1.64858 -1.2586622 0.3475526 -0.61235887 -1.0522916 -0.027044542 1.0155915 -1.836277 1.7250779 -2.1917403 0.08181714 -1.8000654 -1.7314241 0.4167836 1.6097558 -1.1386231	Calcium chloride dihydrate is a hydrate that is the dihydrate form of calcium chloride. It is a hydrate, a calcium salt and an inorganic chloride. It contains a calcium dichloride.
90658241	-1.2631649 4.0088234 0.43199885 -2.3783178 -1.6168357 -6.110483 -2.7629936 1.9260167 -2.6704783 3.0290158 2.217036 -5.301991 -1.4399688 -0.49242225 0.26535738 -0.83967376 0.040070657 -1.0284886 -7.4872427 2.7806735 -3.564351 -3.9652421 -1.6890432 -4.7758484 -1.0362039 2.0467677 2.2641816 2.6354065 -1.5860306 -5.3633614 -0.030850708 -2.7777586 -1.1945429 3.536619 3.1784425 2.90994 -1.580861 4.1601324 -1.1546217 2.8660061 -3.053334 -0.12932381 -1.1101274 -0.6065502 -3.6593544 1.2311978 0.006583972 2.0097513 -2.337346 4.8698564 3.3814535 1.1234765 1.9404835 1.4583445 2.2315133 0.15508002 1.4520125 1.2708421 -0.9183297 -2.2547746 1.2791643 -3.469123 3.4260159 2.6439168 -2.9334476 0.38289535 3.113092 1.1088815 -0.9700385 0.9220475 1.7329932 4.3932977 -3.5139813 0.49914163 -2.5219917 -1.0462075 -2.7120693 0.5861277 1.1143231 2.3564136 -3.1018689 -3.2802975 -1.2279379 2.524846 2.9577737 -3.5502224 1.3570571 2.8842206 3.6698093 0.6115571 0.13547969 -1.693952 0.13073668 2.077971 1.2164466 2.5702064 -0.22729836 -1.0826635 -2.4981837 -0.25250322 2.137241 0.07465044 -3.4339285 -3.447548 0.87904596 -2.2115483 -2.7336752 3.1730437 -0.36196938 2.108845 -1.5318172 -1.9756714 -3.5506382 -1.0963984 2.5162466 -1.9303873 -0.17439222 3.1952527 0.46808103 3.8738835 1.5833236 0.39166087 -3.0562952 -0.32468253 -0.16378237 -1.554709 4.5916324 5.485459 -2.1630392 2.0588164 3.4670017 1.2816322 -3.7068017 3.3807862 4.504074 -1.4338589 -1.6832728 -0.08821433 7.997176 0.8476131 -2.9980035 -0.91664976 0.666508 3.3181293 5.7383795 -5.569858 -1.4155227 3.0222042 -2.0270934 1.8506482 0.9535478 0.17540772 -4.3136263 0.923661 0.6929939 0.7220707 4.9659734 3.1668756 5.0734134 -1.8296044 -4.416967 -0.3684218 -0.67876846 -2.4716666 1.6654242 -1.4716057 6.2675743 1.0259867 -1.5246906 2.769246 -0.223713 3.3908973 2.4422712 -0.8886498 -1.2661241 1.1014875 6.105788 5.1004877 -3.2545257 -4.9763517 1.0059284 -2.3526158 -4.585981 1.4997566 2.9109695 0.19951433 -1.1333022 0.12502849 2.2538233 2.0597703 4.1319633 3.8581083 0.42317218 -0.565221 -0.41247377 1.9039241 2.7901902 1.6591182 0.5718365 -0.85371244 -0.8804512 0.013476908 1.783171 2.316665 1.5602494 -1.0723112 0.19762464 -0.26782292 1.7409506 1.5751241 2.090954 1.1397065 1.2351096 0.29013476 1.8176725 1.518865 -2.879299 -0.18179826 3.1051288 -1.758545 -0.3424798 1.2728393 -0.8277942 2.9878576 -5.0079274 0.6491259 -2.2258546 2.896524 -2.1442027 2.51679 0.85339177 1.6838028 -2.903559 -0.12507354 1.8410325 -1.324528 1.8851576 0.4759099 -3.8286884 -2.0680444 0.83160174 -0.46192575 -0.09653667 -0.967601 3.415059 -0.32062888 -1.5863888 -0.673208 -1.8924166 1.6423914 5.160165 1.8370403 -0.08548294 3.1716216 -0.14159086 -1.2855836 2.2999637 -2.895725 -0.7043803 0.25346538 0.9886144 -4.1071343 0.3560036 -0.8110921 -0.08613138 1.4301656 2.4548028 0.4829426 2.992985 -2.5736105 -0.054207295 0.57491744 -1.185534 0.7078541 4.4557705 3.3315618 -1.9730804 -2.726101 -0.56640816 0.17641264 -1.2239028 1.402567 1.6159606 -0.68581563 3.8670518 -1.1741607 -0.47520146 0.6895681 3.3897212 0.67716116 3.3875968 -1.8927428 3.8182654 -4.1742206 -0.8039873 -5.154703 -1.0038077 0.53207254 3.9932628 2.6707602	(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid is a hexonic acid derivative that is (4S,5R)-4,5,6-trihydroxyhexanoic acid substituted at position 2 by an imino group. It is a dehydroamino acid, a ketimine and a hexonic acid derivative. It is a tautomer of a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid zwitterion and a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid.
50909823	4.9572654 8.155157 -3.0252087 -0.4290805 -5.721053 -15.232477 -9.869548 -0.52411544 10.461308 9.03561 2.757288 -1.9529687 -9.860544 15.936393 2.893261 0.3408419 14.750648 -2.9849458 -27.506596 10.025192 -6.108718 -21.609253 -19.391077 -0.21751389 -16.473299 5.3403845 -2.6230893 14.916692 2.3031 -10.113887 7.195527 -4.2416363 3.8747337 12.244373 25.48619 -5.5729713 -3.576163 11.663285 -5.96686 -5.9417777 -14.720423 9.658903 9.487076 -0.60135317 -4.106886 -10.475093 2.0272532 0.4829785 -2.0007434 17.383593 8.91176 -11.564126 13.375248 -1.0245116 13.036776 7.3460355 -6.482287 11.496445 -5.902839 1.3213947 11.795886 -9.978435 -4.4360123 23.59164 -7.0791144 -5.696432 8.14485 12.143918 5.782818 -13.524508 -6.4575973 5.3086996 -11.0318365 4.01599 8.815817 -3.5671985 -12.80547 14.824641 1.4674511 6.8465247 -15.060826 -2.7991502 2.7783463 9.508132 1.6414249 -9.292007 9.378955 -7.6744146 14.609136 -7.4045463 0.53433794 1.80664 -3.412954 1.8065995 -10.076439 1.8463935 2.5867755 0.28096062 0.070218205 -10.555273 9.114264 -10.028717 -14.928092 -2.7946196 17.323288 10.744364 -3.6113236 -8.795685 -5.823668 8.004637 -5.804602 4.711711 7.7717896 -3.0243456 20.79161 -13.330148 -4.683424 3.1307638 18.05777 8.261707 4.611924 5.977434 -10.840479 -3.8484466 14.831723 -27.295427 22.620207 7.4850636 -14.436603 11.58934 -1.5023997 7.087039 -18.386156 16.81648 26.779158 2.6774437 8.269406 3.4422972 13.02313 16.52294 -0.014249869 -2.8677244 1.4254088 6.338321 8.451422 -3.8057227 -11.0588045 18.07633 -17.199184 -1.1525097 2.0792716 3.1329858 -11.7408285 3.2970376 3.0156076 -0.80356777 17.994574 10.55742 14.65321 -8.846574 -21.935293 -0.7438226 -9.135947 -4.7310824 -4.773576 -2.209979 28.625746 13.762494 -17.060972 -5.2145386 5.140079 10.721302 4.5825853 0.42899194 -9.287388 -1.3857818 7.053366 14.624222 -0.6143172 4.5281982 -12.701354 3.6787934 -16.018238 1.5522871 4.3290095 -2.0349019 0.13421628 -6.830096 5.913017 -0.8444743 11.247427 4.4542747 0.5751526 1.896143 5.775524 5.746133 6.5539303 -0.16330281 6.7870846 5.3502736 3.5154727 3.7327046 4.589873 19.030962 9.241209 0.20962487 3.510474 -4.0504875 0.8100162 6.301377 5.728446 -7.7792873 -10.12647 -12.991761 -3.7160718 9.363689 5.8969984 -4.4430904 0.90185976 -5.6123996 2.0731792 -11.357987 -2.860817 6.351017 -6.8066783 -10.459202 -14.010814 -0.4129532 2.5451336 5.7258005 2.5268922 -2.6750104 8.550832 6.121517 0.19934924 3.209734 11.200275 3.5211163 -14.006406 -11.990452 -4.61774 -7.695803 -12.5524645 3.1368062 5.239599 -2.90327 4.4365745 -2.751012 -7.1639123 -14.632991 13.071016 3.171299 -5.8631673 7.360744 7.1826444 12.430808 8.658741 -13.958876 -8.31017 1.6036161 -15.051559 0.82517767 -3.451453 0.46793723 -6.3855915 -8.406003 3.242432 -4.9898624 13.480415 2.0419297 -1.7562085 -3.6011412 2.0138137 1.8196222 20.556799 7.731608 2.5369773 -3.2919366 -6.6836677 3.3075333 -9.994087 -6.527402 2.1562066 8.652813 2.419785 -15.06194 -21.258131 -7.716949 15.496134 3.810507 4.5944877 -9.878524 26.137674 -1.7293435 -2.1893547 -22.303505 2.7650294 -8.362441 1.943373 9.15883	Ciguatoxin HIJKLM cyclic acetal is a polycyclic ether comprising a linear sequence of sequence of six trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
8268	-1.7137048 5.9815726 -2.4038084 -1.4220753 -0.17727765 -4.517491 -7.7034554 0.52409387 -5.467024 1.6503675 7.4601083 -2.9647865 2.328683 4.577067 1.4411349 2.055999 4.0939755 1.5262705 -12.439605 4.962539 -8.492183 -2.291608 2.5921576 -7.5159187 -2.3106596 -0.32429925 -3.0958338 9.296032 0.21401022 -3.505857 -4.328378 -2.062582 8.579027 6.1693225 -0.35375512 6.3489137 7.0361013 0.20802955 1.5620742 0.7298491 -4.6806602 -2.7095377 4.37467 -6.0516753 -3.6905742 -3.5552392 9.9860735 -8.481968 -3.591683 0.0999744 6.053346 2.765399 8.0413685 0.8639897 1.4042815 5.651509 -5.462436 -4.3232856 -6.2130322 0.021407112 0.76560867 0.80457586 1.6235614 5.041603 -0.51902723 3.1066372 0.7372292 1.3854342 -1.185212 2.8318815 0.5505162 7.318163 0.40833896 1.1510127 -1.5365884 0.7552285 0.6723494 4.042158 8.1512575 4.950193 4.02482 -2.8549185 3.2107332 -2.3316977 -2.1717582 -3.1555781 2.5606453 1.6732277 8.809453 0.71199125 -0.41079694 -9.2737465 0.6911918 2.9911158 -0.013643816 4.2870283 -1.7991577 1.4913988 -7.350962 1.4042207 2.2212424 -0.43967962 -4.610013 -3.1280756 2.1271753 1.1236379 -0.66513014 1.4637934 2.635717 5.9065866 -3.5628965 -7.595612 -3.7808163 -5.4845843 1.8130186 -1.3296679 3.3933904 1.5414739 -1.9635768 2.3525867 0.013107881 -6.6474195 -6.0831685 -2.7784443 3.4496105 -3.7268617 3.3610578 4.602398 1.3554016 2.978482 4.264591 -3.8553178 -9.713035 5.172586 5.8752246 4.6329184 -0.6192934 -3.3759563 1.3751844 -0.41574982 0.12644935 1.4833806 3.3596392 2.334343 8.453912 -9.822526 -4.397809 5.4703636 -6.5317698 0.6730749 7.1185427 -6.457834 -6.8809566 2.1282349 -0.13604873 0.88747025 4.413131 -0.97514486 -3.8414211 -3.605722 3.4647892 -1.2862324 -7.3391547 -1.5012078 1.1269205 -3.9369535 14.5883665 5.461276 -4.1192994 -3.2656178 -1.8282595 -0.7621959 6.883954 -3.1046987 7.1179423 -7.392232 5.0648212 -5.4311857 -5.7326555 1.6038588 7.914826 0.19181591 -3.5908196 -3.112065 4.8032413 2.4010706 -8.765226 3.7095957 -2.4387105 -2.1380095 10.790878 0.110019356 -0.016904563 -3.598353 -3.1911685 0.07575536 4.2928605 -5.2220187 -2.066226 -1.3184807 2.7067153 -10.786989 4.752081 0.71573955 2.6492798 1.9548029 -2.2489274 -3.3299305 5.88202 0.9620823 -3.5790172 9.388033 4.369131 2.222031 6.584056 1.9925755 -4.8627496 3.143487 -0.6775552 0.6591153 7.5108104 -12.315113 -5.890338 -3.2975721 -5.674416 -0.6553935 4.5696087 -8.117239 4.982912 -2.8859913 5.2484503 10.464823 5.4443784 0.22819425 -2.1664221 0.9511034 -0.17260318 2.0157313 -1.1160204 2.8771932 0.65640545 -6.5776095 -1.3667966 3.8429933 -4.3935304 -1.6637908 5.5294023 0.7476506 -8.372558 0.6248404 0.9462719 7.8259673 7.0803885 -0.91934955 -6.8654175 -1.9628118 3.5206642 -1.303115 0.86888915 -4.4278154 -1.9572129 3.4370298 -3.8481402 3.0074606 -5.761342 -4.551285 -0.8121501 -0.288238 1.7619035 4.305727 1.8079556 -3.2424934 1.3575596 6.6200347 12.451028 -7.778421 1.7371126 7.945508 -3.5024874 -0.4205892 -9.425923 -8.94366 -8.070278 6.0251718 0.49879065 0.38002554 2.4305835 -3.7575052 1.8795469 -0.5957927 1.6117313 4.6844597 4.038453 -6.5184226 5.6334114 0.2810636 1.9084914 8.075461 1.8409405 0.12094903	Dicofol is a tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. It is an organochlorine acaricide, a member of monochlorobenzenes and a tertiary alcohol. It derives from a DDT.
91849191	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Beta-D-Glcp-(1->3)-alpha-D-Galp is a glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and an alpha-D-galactose.
53477577	6.2664886 19.248999 -0.7694771 -23.127485 5.763637 -15.2628145 -15.059755 15.47701 -12.710912 10.319482 15.806658 -15.629369 0.029616915 -1.955038 -1.1252476 -14.196025 8.631525 5.5040793 -20.920822 14.380802 -21.593037 -12.482933 -16.214863 -31.622494 -10.567349 8.658609 11.775179 27.928938 -16.812387 -16.440504 -3.8689528 -5.753468 1.927088 18.42529 12.023712 10.802751 2.930791 29.3391 -5.0922475 14.086734 -15.105065 -7.16211 4.7836924 -2.4409497 -19.711292 -2.1672502 9.330557 -5.190785 -9.059803 14.228076 20.83936 2.0958009 8.704788 6.58458 6.103818 -7.4165297 4.2910976 -3.4135387 -8.287014 -6.715914 2.2818158 -7.624832 7.326925 13.326745 -2.7477586 8.485649 4.121739 -3.0356877 6.0667553 6.718404 1.3489083 10.268438 -12.282471 7.381883 -9.1995735 -4.1561546 -10.966843 13.605366 12.668073 15.791234 -19.554655 -19.310257 -5.903384 10.463639 9.591299 -13.870359 3.0550032 7.646021 33.073765 -7.084807 -3.2500167 3.2266943 -1.2982084 12.172618 -8.011556 -0.09329219 0.4728243 -12.206811 -7.6246667 9.748184 5.798867 0.7509053 -17.645578 -11.716249 -1.971487 2.042369 -0.6524743 -15.975183 -0.5243019 26.839626 -19.484255 -3.1867256 -16.23968 8.167413 17.639486 -13.772483 0.41293445 6.827658 4.409981 26.513363 14.405812 -2.832444 -18.50014 -4.0898156 16.216265 -33.855083 31.911882 22.727745 0.21156767 20.14217 29.542116 -10.539352 -24.234192 26.007578 22.023415 3.7522874 0.37851113 -4.914327 31.160461 13.112898 -7.2647614 -3.356482 5.518726 20.234337 25.294872 -28.538242 -8.663842 28.468555 -23.890095 5.524532 14.100379 0.36249477 -8.436913 1.3344789 -8.725313 1.3481885 20.960245 15.535763 23.929644 -13.331414 -29.906868 -3.87171 -21.477583 -16.708344 13.6024475 -19.301142 27.720688 15.979527 -20.735361 1.9120377 -1.0419471 6.4810557 11.886731 -6.2844243 4.2760277 -10.680367 24.911549 19.104122 -27.282927 -20.398273 19.46231 -0.03839185 -14.993228 4.951435 14.738125 8.980137 -8.64467 7.783911 2.2120516 13.285932 23.980968 15.53768 1.6751161 -6.240957 -17.369236 0.4432574 8.277522 8.538145 4.197987 1.430971 -13.980684 -16.429264 8.738847 17.260881 0.89382887 -3.4463055 7.7854595 6.494687 4.5550885 19.938429 -5.672136 2.4971101 3.5232732 -11.114222 13.0301695 5.2731433 -16.573196 -3.4749148 1.5968266 2.603954 10.3714075 4.805832 -19.821056 -2.0595567 -27.462263 -0.52321595 4.170034 -1.302808 -7.707524 3.3114393 -5.0078506 6.790661 -10.85161 -11.892303 4.843054 10.791811 12.311047 4.7191896 0.5870466 2.2579887 15.043054 -6.805314 -9.744469 -5.4924293 1.2500741 -10.184003 10.529047 1.7737314 -14.367556 12.302138 22.92581 10.036184 14.900135 -0.10535641 -16.34394 2.3699698 21.82963 -23.874773 2.2733126 -19.029203 1.8752832 -17.452295 -7.939363 -1.1226659 2.2930148 -3.8989964 -1.1243536 6.4261894 14.591194 -5.0681977 -8.711437 0.44208598 15.271409 15.521935 29.793596 -2.209466 -6.0364165 -10.932866 -5.3669667 -4.819978 -20.63543 -9.122311 -11.714889 -0.034429725 18.707998 -7.8861413 3.0281532 -3.2078578 16.203148 -3.5121896 18.72686 -0.80365366 22.739252 -3.7141912 11.692426 -22.866556 7.6990476 1.6855444 10.470513 16.336014	N(2)-{3-[2-(2-{[(1-{N-[(1-{3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl}piperidin-4-yl)carbonyl]glycyl}piperidin-4-yl)carbonyl]amino}ethoxy)ethoxy]propanoyl}-N(6)-(5-nitro-2-furoyl)lysinamide is a tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a tripeptide.
6857414	1.9783576 6.5387335 1.7817874 -2.7593448 -2.7416432 -7.953269 -1.9965903 2.5307908 -0.54046524 1.920763 5.8768425 -5.574572 -1.2293636 1.4131956 -0.6135002 -1.643762 -0.8595029 -0.8185096 -8.49349 3.5078652 -6.6553645 -6.435043 -3.779088 -3.7714603 -5.455376 2.179498 1.114278 4.3510075 -3.093625 -4.5482216 -0.7603588 -2.8536582 -0.84078854 3.4543278 4.9567356 4.8151875 -0.60457844 3.7223587 -3.0475285 3.7435555 -4.2364845 0.115584806 -1.9257563 -2.6887448 -3.3306653 2.3781345 2.466579 0.011429578 -2.692461 1.3693161 6.711453 0.12293372 2.1101205 2.4289522 4.496942 -0.4001832 1.7985055 0.7963023 -2.987255 -2.6277773 0.36729437 -4.866333 3.1181097 4.606703 -0.25740564 0.9252133 3.6548245 0.90849364 0.05829379 0.35395184 1.1186011 5.162149 -4.412486 0.006058499 -1.8269852 -0.45843312 -5.1967316 1.094557 1.1820331 3.4535577 -2.5397434 -3.7438643 -1.0945528 0.56178665 0.53688025 -3.5903437 4.2949643 3.4454412 6.1891255 0.17847502 -1.6193404 -2.274468 0.74326694 0.77252924 -1.279054 4.7171187 3.7963977 0.11789417 -0.6099497 1.0378512 4.418097 1.0121136 -3.7051291 -3.6583734 -1.4619995 -3.7517297 -3.4980383 1.2429802 1.1787233 2.917222 -2.82092 -4.8851824 -2.984838 0.6820269 4.2741733 0.48433992 -1.9109889 0.48915756 2.5947328 2.4075248 3.6001856 0.87371886 -7.818527 0.5598665 1.5049007 -4.4988823 6.043815 6.9240637 -0.8594495 2.2128658 4.2065935 1.7029463 -4.9829297 3.0173454 5.74792 -0.83663565 2.1412013 -0.011449099 7.7044168 0.5765533 -1.075641 -0.7596168 -2.1116598 3.795295 5.9095035 -7.7515016 0.16794743 4.4159055 -0.9347526 0.5715581 1.6369447 0.90587044 -6.6268077 -0.60594153 2.287859 1.8147972 4.4116426 4.8207874 4.1079507 -1.5370462 -3.7521663 2.139994 -2.7308383 -3.4309788 1.3405848 -2.021344 6.326994 0.523497 -3.8204226 1.2125535 0.52874947 5.8088226 2.35739 -1.592097 -3.0683243 -1.1734613 7.3156004 5.780747 0.4161132 -5.5934267 -1.1248927 0.502843 -4.764837 0.3304105 1.5383899 -0.010940626 0.30355203 0.39307344 2.7026525 2.4921262 1.9243139 5.9872155 1.8009249 -1.9622543 -0.6478274 0.49325654 3.498053 0.9192816 -2.92853 -1.4945366 -3.5022058 0.4814259 3.4761171 3.5900633 3.3234773 1.0279447 0.36501104 1.9555004 4.1792846 3.1099093 3.0378811 -2.0439749 -1.0655347 1.1559154 -1.1246688 1.7278777 -1.956491 1.4707031 5.242522 0.043590777 -2.2976975 -0.3433149 -0.97542036 2.46276 -4.9299293 -2.1192348 -1.0517457 1.5544641 -3.451424 2.2123256 0.42332214 4.0522876 -1.8507285 -0.07323262 3.0665512 -2.9179506 2.6852746 -2.4201486 -1.9548161 -2.2874823 0.08803705 1.0251212 1.112815 -1.6947452 5.9900584 -0.11578103 -2.0681524 0.25220934 -0.06817725 0.57847774 3.5499363 0.64542145 0.122598626 1.8690972 -0.398749 -0.1445865 0.7428256 -2.3031435 -0.025920466 1.7312129 2.0697253 -2.2561903 0.13421164 -0.9293914 1.9820828 0.56227356 1.50281 -0.2939249 3.1449575 -4.2224126 1.7238896 0.4129408 -0.03459262 -1.9798326 7.421073 4.7446227 0.2662723 -5.2702317 -0.15848188 1.2245994 1.1206305 -1.3036731 -2.278473 1.4667873 5.130513 -2.269713 -1.0189214 0.18374674 2.7922559 0.8973401 5.106562 0.25242543 4.3303757 -5.819142 -0.69399375 -4.4963183 -3.9441364 2.4380035 3.577004 3.1775336	L-fuculose 1-phosphate(2-) is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-fuculose 1-phosphate.
129626815	10.096101 25.332714 2.8932736 -7.523187 3.2780962 -32.44419 -5.3658156 13.5589 10.114923 20.78964 17.99567 -20.206635 -4.7013803 18.841145 7.7561173 -5.9673767 16.972843 -5.740684 -42.89472 20.804941 -26.381737 -26.226437 -27.969595 -16.00463 -26.189758 10.125945 6.7727675 30.734753 -6.411851 -19.7022 1.5026377 3.6888678 2.3087363 22.17815 31.077557 6.0630007 2.0685956 21.757317 -4.6294036 3.15752 -19.514677 2.7351298 4.0599737 -7.517486 -21.009138 -2.291109 10.401443 0.39859775 -3.7524204 17.73678 24.072342 -4.4553833 17.728884 7.431855 22.67811 1.1514151 2.5811152 7.413969 -9.376437 -13.234884 11.238838 -19.521101 9.497854 24.653938 -10.82362 -3.1840513 8.793553 7.0871367 6.830746 -1.529025 -4.470231 11.740915 -27.112226 9.0104065 3.5960534 -3.7144697 -22.330719 17.410387 8.041384 9.524234 -11.383853 -11.922394 -3.4762511 15.676329 4.489216 -9.768159 19.245256 2.8609374 26.185963 -14.250934 -0.54964226 -4.817788 3.8028715 6.267979 -8.470094 3.8648558 14.600503 -0.6302853 1.9475566 -0.3581987 12.409107 1.0565306 -21.346344 -0.53902334 7.095202 1.5419438 -6.598028 -5.034171 1.2788298 28.414942 -26.19022 -1.3029052 -4.2659235 -2.8765087 21.465738 -10.311878 -3.5090172 2.6316261 18.877232 20.30715 20.383484 1.7687206 -29.923098 -2.741501 16.406075 -31.47013 38.24048 18.731533 -11.455624 27.599848 15.096131 4.216734 -26.961437 21.919937 35.80334 2.31018 13.607943 2.8713415 35.447685 24.057531 -8.506003 -3.3861828 7.221083 20.2397 29.368465 -25.333199 -13.808354 31.620947 -29.514309 4.901191 14.632802 -1.0740452 -29.558157 6.8194275 -2.2705154 3.575535 28.152325 24.693346 31.1096 -15.523779 -22.07307 2.857391 -28.73479 -12.806036 -3.4774714 -13.819627 41.545258 13.197253 -20.743713 -5.805668 5.637893 15.952093 14.728343 -4.673525 -1.5694021 -9.318313 24.458502 19.332922 -4.5007033 -1.3937112 -3.3416507 2.9998689 -13.440679 -1.6543243 19.415905 1.2151972 -0.20809257 -7.4181695 5.7997546 0.86021036 23.054033 17.753183 9.023602 -10.602667 -2.20061 11.40204 8.715825 -2.5637393 0.063025996 1.8262413 -2.7472286 -8.355971 18.96115 23.280891 7.9726663 8.949883 4.698608 -3.4432678 13.777438 19.458641 6.170708 2.254837 -7.474522 -1.6586492 0.86815816 16.282806 -4.043101 5.8445263 12.148572 -2.2537012 0.8299376 -16.153126 -10.969582 9.961177 -13.81588 -18.880646 -12.15928 3.4191825 1.9168458 4.604275 -0.29428297 10.486541 -2.843555 -3.5508459 0.53647614 4.9506493 22.480583 -2.9307327 -4.9773993 -13.481449 -0.9032695 -1.0432731 -5.8424587 -2.8785796 8.492682 -1.9189897 -0.99340206 -5.0734606 -5.7778916 -7.647632 17.782513 9.251381 1.4752262 5.8681293 -1.2192863 17.929474 8.491779 -25.675743 -5.9917445 2.3849044 -10.162064 -7.333938 -7.50387 -1.3481636 2.4715083 -6.994298 11.47504 1.2116274 14.284508 -7.5131984 -2.2054133 4.074937 8.523329 2.1244397 31.898523 6.7565575 -4.8562355 -16.310703 -1.4047158 -2.9496756 -4.65382 -9.84848 -5.5342746 0.67357206 13.628445 -18.911825 -12.554096 -9.787368 19.339754 -1.5435447 15.305755 -7.0363855 27.954447 -6.475624 -1.5963691 -29.155083 -2.0594294 5.0554338 9.876969 11.068633	Beta-muricholoyl-CoA is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. It derives from a beta-muricholic acid. It is a conjugate acid of a beta-muricholoyl-CoA(4-).
71627245	6.708999 10.928367 5.0615497 -11.964153 2.2688627 -10.342023 -6.0207467 10.834989 -7.6984158 7.250775 12.903239 -12.20108 2.8678308 -4.934646 -2.8144104 -8.429378 -0.41011924 10.630423 -16.58161 -0.4309217 -9.765733 -5.935894 -0.38945287 -20.000519 -6.704182 11.15561 0.22242771 15.117902 -11.095206 -10.492947 0.4955712 -8.931341 -3.047766 9.565553 14.036379 9.884762 -6.6617694 22.941181 -3.1026309 11.116467 -5.4262276 -13.440427 -2.2140286 -7.081558 -17.41398 1.396958 -2.2213335 5.3056893 -3.0104356 8.795453 15.495771 5.759967 11.092833 9.781339 9.724606 -12.711916 2.0659487 -3.499531 -2.2194831 -5.984554 -1.9150844 -18.036789 1.532567 21.222181 9.885361 2.339903 0.8218961 -3.1462255 9.589488 -4.0565186 0.11276943 -1.0119969 -10.307408 9.507621 -4.3079567 1.3475281 -5.58787 10.795259 3.6390986 3.4911678 -10.593384 -4.0138817 -0.10157721 10.413489 2.975686 -0.21721262 7.710639 7.4717126 20.994776 -10.964744 4.035927 9.90801 10.6040535 -2.8196452 -1.5046885 -1.0741059 7.122429 -1.4281396 11.016319 10.96999 10.517344 7.9012437 -9.126809 -1.9662583 -17.443142 6.802291 3.256728 -0.9081499 7.011686 16.479504 -8.71574 6.564567 -14.547338 -2.3987792 3.6010005 2.0204875 -4.8344536 4.7916465 11.529919 14.071945 21.757412 4.2675595 -12.336094 -1.2514408 8.54128 -27.163282 14.747999 20.660288 2.867504 13.709708 19.371891 -10.988507 -8.224362 8.756049 14.246077 -3.4299989 9.160343 5.028992 23.287403 2.0745568 -10.135043 1.1414334 -0.9064803 8.28812 19.638378 -26.862656 -6.5920267 20.311209 -14.616581 2.536545 5.8556294 1.2793555 -13.964424 2.5513 -7.5359654 6.9352393 10.713467 19.408707 26.375072 -2.6322155 -18.90748 5.2437806 -10.732668 -12.878379 13.115632 -0.56086606 11.253935 15.774781 -11.903112 12.649413 9.49437 15.969491 -1.9740884 1.7444497 -4.7643886 -2.0557642 24.449965 9.01197 -16.318317 -20.468796 1.7537051 3.2937891 -8.653868 1.7378246 10.986648 7.0038643 -2.9976096 1.5440015 9.211066 14.091569 3.3117473 24.194057 -2.7242353 -1.0447712 -2.0803947 1.425269 4.845151 11.08425 5.8784847 2.9833374 -14.165124 -2.063448 7.3506284 8.008472 4.207616 -10.102896 1.9799047 1.247149 2.4735725 4.1925397 -8.61001 -1.8686832 8.283385 -15.366622 -0.33676517 -2.1918511 -9.418001 -3.3064682 18.491692 -4.4395404 -6.964281 10.237666 -10.63582 9.373267 -30.622244 2.7917352 -8.507618 0.6890007 -11.281324 10.392985 2.1283364 5.787075 -8.7700205 -9.509592 2.7937517 1.2374194 22.008621 -2.0682058 -8.040385 -0.29149473 -0.57182205 -3.642245 5.647371 -5.8957253 6.850242 5.2818713 3.3679187 -2.4868171 -5.0558763 13.636475 10.790218 -2.1692061 -1.9404727 1.0299312 3.5251164 -4.432694 10.733985 -13.7682085 -10.711159 -7.093221 4.6416535 -9.345546 -0.1037544 -8.070015 11.370923 -0.98920584 0.098152235 -9.970944 12.9575 -6.7670965 -8.3515215 -4.8169603 5.2181334 2.8543952 3.8963761 21.15194 -5.9508567 -10.537543 12.387024 -5.5734 -6.713472 -2.1960738 -7.7352657 -3.8414023 15.054074 6.8146377 4.103131 -5.978441 10.308486 8.915744 15.784644 4.9662824 10.944433 -2.0172029 8.076296 -11.144099 6.918771 0.8165243 6.962513 9.933271	1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate.
16061142	4.871362 11.005949 0.8482323 -6.0439653 -3.5857503 -6.6538258 -7.975394 0.8058216 -12.526257 8.889465 14.9538145 -6.7947164 5.8412185 4.377363 3.5502198 -4.169897 7.585713 6.2963676 -14.885841 4.8317814 -0.8734276 -2.579116 0.46840763 -8.772423 -7.435974 5.218763 4.5023146 13.193512 -5.5095463 -7.0908346 -0.46969235 -5.623248 -5.1569166 4.9755745 16.282755 8.99141 1.065443 7.477351 0.19438212 5.480261 2.9321988 -8.320069 -1.9694078 -0.546215 -8.7705145 4.3512373 0.054656774 1.60607 -3.8119662 3.4118128 9.120752 7.252356 7.2755117 6.605368 1.4011234 -4.93858 -3.272028 2.1991322 1.3373928 -5.83487 1.2929486 -9.851449 -1.2298197 11.991524 2.1980622 0.90814924 3.7887921 0.1919176 5.411159 -12.337861 7.0767007 -1.4687312 -5.1434216 0.29666856 -0.94344425 4.072139 -5.1039786 9.445655 5.158941 3.6243114 -3.5658193 1.7481205 3.54728 12.771846 2.4010231 -1.9036654 -3.9386015 -2.0749521 11.228503 -8.751451 3.2263165 2.225985 9.310138 -3.07851 -2.7606454 0.92384124 -2.0166523 1.1249106 -0.5671723 3.151416 4.8478594 -0.44049543 -6.6693935 -2.2544894 -6.8812566 6.5969534 -2.954053 2.35147 4.755351 6.6909027 -5.505563 -0.70353466 -13.03604 -6.9956207 -1.9277695 2.367449 -10.153577 9.84188 6.5224276 10.277377 14.301848 -0.4502537 5.8900833 2.2760975 11.199738 -19.908651 10.637461 14.627041 -7.4001617 10.952066 10.242928 -7.079789 -5.0218573 1.8638396 9.243125 -6.489088 3.1772745 -0.48622823 12.739199 5.0883904 -1.780771 0.20226602 4.3772182 5.675488 9.069191 -16.353804 -4.257107 9.402697 -7.9216113 -2.3107374 -2.5105171 -3.6916416 -12.245258 3.4941204 -0.71673787 -0.1342117 -1.7988687 9.621722 14.91702 -3.6610587 -11.48548 8.385922 0.6863655 -4.9109077 10.49568 1.361009 2.5916698 11.04987 -2.633134 5.2188053 -1.7953635 9.055758 -0.5530594 4.229074 -1.1736921 4.1473303 13.065611 3.220418 -5.6713686 -3.9276845 1.2115833 2.8347008 -7.2495437 -0.8222962 7.974229 2.690505 -5.856497 -2.9167745 4.366603 7.1569996 2.9367437 11.2319565 2.514689 -3.5975952 5.092301 7.8238783 8.942536 3.1690536 7.1521735 2.8466048 2.649482 3.2019682 1.4419137 -1.6354829 4.2306633 -4.839699 1.2358716 -7.8359203 5.2062364 -4.033696 -2.1719732 4.4884067 9.100711 -9.537859 5.9353447 -4.5639725 2.8954418 -9.041476 6.0203843 -4.8267736 -3.8349292 11.002991 -6.144832 4.218562 -16.281372 5.9566045 -9.925597 -1.097543 -4.523197 6.256155 6.4635196 1.9434922 1.0697383 -5.6981034 4.2924566 -1.4626049 8.617666 -4.5751557 -9.639329 -10.116582 -4.3688145 -1.677404 1.7468376 -3.953929 -0.28708416 5.9972744 -4.651758 0.4540041 -5.147865 13.038618 10.200937 3.0271246 -0.9860404 2.75711 4.7438707 -7.374076 11.800436 -0.62449634 -10.738854 -6.452115 6.3192425 -5.6047163 -5.6124663 -4.7547474 1.2230366 3.8120594 10.901089 -3.68602 9.349789 -2.723297 -5.315438 -1.9353544 -0.82122326 2.2185268 -1.9522997 14.03006 -0.35014474 4.117185 8.251491 -5.547299 -8.930238 9.287708 -3.5163848 4.4649544 7.8970666 8.678859 0.7488994 -4.513727 8.43801 8.711584 4.747848 1.3911207 5.1681223 -2.136741 3.241409 0.08450236 1.131751 2.2421873 1.5494841 1.1078216	(4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoic acid is a hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate.
122198209	8.855711 18.141119 6.185045 -12.590097 1.2744892 -12.350454 -12.035731 6.1148744 -16.513594 13.520826 26.698586 -13.018557 7.9612207 1.0210769 2.118145 -8.038831 5.194904 14.845083 -23.593517 3.601904 -6.673632 -3.420622 0.08575776 -20.656227 -11.625013 12.54313 1.4320105 23.3213 -11.743743 -12.410716 0.64453083 -12.255339 -8.865017 9.101419 26.672773 13.830464 -2.9156425 23.773739 -1.519349 9.750415 0.19101451 -21.224192 -5.6676216 -7.3822894 -19.659485 4.3813033 0.2096071 4.7986784 -5.8033366 9.494181 21.423357 9.949798 16.271713 11.511196 9.353724 -15.782209 -1.6253093 -0.44262034 -2.327326 -9.177182 0.0015259832 -21.11599 0.121295266 26.668617 9.327515 2.8001344 3.7198725 -3.732223 12.757152 -15.644471 5.75137 -2.680933 -10.260008 7.3362164 -3.4972348 7.617395 -8.544264 18.010193 7.64555 6.057584 -9.855939 -0.004681349 4.2454486 18.909956 3.5168562 -1.0316302 4.3597884 4.128774 25.740831 -16.325184 5.1870174 8.422472 16.635265 -6.8533044 -7.0265355 -2.05043 3.494456 -0.08105152 9.27053 10.845673 11.933428 7.3339744 -11.419101 -2.716725 -19.180574 10.057422 2.8600922 -0.86714107 10.16707 19.37506 -11.890704 3.0488615 -22.850338 -6.6914797 2.3935237 6.205963 -15.610914 10.704912 15.650749 17.230333 31.288351 1.9881098 -3.0393167 0.6516185 18.659513 -41.482582 22.338896 29.459663 -4.770426 22.67429 22.327707 -16.188944 -10.076008 8.761231 18.409739 -7.0487866 10.049006 2.3304718 26.262638 7.704652 -8.1058855 0.07705264 4.8075237 9.868642 22.360733 -32.08791 -5.9336505 25.841663 -18.584951 -0.6351757 2.7316062 -0.20249487 -20.7584 2.895525 -6.7667274 6.527468 5.035767 22.731169 32.237713 -5.754815 -22.264065 10.078416 -8.656413 -12.527725 20.899038 1.1409346 8.230039 20.853981 -11.613728 15.0153475 6.8149934 18.338774 -2.2403915 3.8104796 -2.1653633 1.1035693 29.19531 6.703673 -15.284104 -16.443092 0.5011459 6.995744 -9.169781 -0.94839317 14.848994 6.201866 -5.739836 -1.5930829 11.098409 15.042547 4.170491 27.816101 -0.29668608 -3.0121615 1.5770462 8.801638 9.685701 10.113536 10.429679 6.373681 -8.428426 1.6066654 6.996033 3.704042 9.096719 -10.537635 1.0403783 -7.6189256 4.2592936 -0.5839953 -10.822769 1.3332535 13.231718 -19.731749 2.0519142 -5.0656457 -1.2617764 -9.906991 18.64256 -7.9549494 -8.8035345 17.717117 -12.416769 8.420817 -36.241013 7.137198 -16.547653 -4.218192 -11.127629 12.303576 8.407596 6.658118 -4.600715 -12.651122 6.789659 0.43988192 26.004921 -4.828419 -15.387085 -7.684066 -2.0017424 -2.8922691 6.1277285 -8.17224 4.0852914 9.017657 -2.6128507 -0.87286973 -7.641676 24.859468 15.640732 1.8420539 -0.5996555 2.0770998 8.8898945 -8.874168 16.651733 -13.067622 -17.15977 -10.140754 9.931073 -9.290928 -4.17175 -10.720504 11.888049 0.9393115 9.384956 -9.181964 18.113361 -6.471151 -11.604981 -3.6748338 2.4251277 1.6999003 1.2702183 28.992619 -3.0525546 -5.052165 17.363522 -8.135409 -9.224981 5.846435 -11.682471 1.1616497 18.75734 14.319025 3.7549717 -11.330506 13.530383 13.320615 12.41642 5.207635 11.83975 -3.9123652 12.357131 -6.496176 3.5395513 2.1049545 3.269391 6.777792	1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
699414	-0.38598442 3.0887358 -0.5145823 -2.3228137 -0.02298521 -5.384487 -4.2393913 0.93596274 -3.1873999 1.8510419 6.524848 -4.7696667 2.480896 4.3894625 2.776058 -1.0026132 1.6483632 0.43814522 -6.045012 4.057209 -2.2005494 -1.8119226 0.63087857 -5.6010046 -1.5254335 -0.6350472 1.1412499 6.6301107 -2.2580116 -2.9071493 -0.031666264 -0.76611936 1.7457808 2.6348648 2.0955367 3.1819448 1.9163972 1.8280606 0.9206411 0.7624103 -0.8604727 2.3308222 0.22372828 -2.938548 -0.13488537 -1.8435036 3.3249383 -2.5337467 -0.44724047 0.8696104 4.166696 0.4209932 0.29853964 1.557999 -0.74483037 -0.23278072 -2.306425 -0.84971154 -0.9542574 -0.8762811 -0.9232986 0.2116503 -1.2330408 2.217246 -0.8528169 0.78084874 0.13105783 -0.14121291 1.2485374 -0.6393319 1.7382804 1.0432444 -2.054579 0.9465761 -1.8330795 -1.7341365 -5.2675033 4.7229867 3.6648772 4.8444395 0.16707787 -2.6845741 -0.12998152 0.52220213 -0.13829757 -1.7116563 -3.3240204 -1.8474157 4.4072366 -1.5424497 -0.85893047 -3.1784449 1.6991928 1.306597 0.71302766 -0.4915739 0.88831514 -1.3890028 -3.7183077 0.10341578 0.11111097 -2.3722527 -2.9723036 -1.6089268 0.8080989 2.191139 -0.20751542 -3.9967048 1.3586062 1.427865 -1.1072545 -2.359755 -4.231511 -3.0373764 3.4352279 -1.6266292 1.3538668 3.1898756 0.8178719 2.986322 2.0025482 -1.0494806 -0.38292184 -1.1568024 4.4345484 -4.674222 3.3224382 3.7545087 -2.0681868 0.8608074 1.6155789 -0.15549906 -5.019337 0.8283849 3.1388128 2.163534 -1.0251832 -2.7635589 2.6993282 3.3553991 -0.4412297 1.1458066 -0.39670584 1.3953872 5.5083385 -6.1799803 -2.2130942 1.6125813 -2.2319224 0.94936526 3.307665 -2.496961 -5.636481 1.735801 0.13179834 0.8639579 1.227638 0.41706073 3.00164 -4.1596484 -2.8364635 0.38912743 0.023320735 -1.5547091 4.585748 -1.276285 5.35486 4.605756 -2.6337037 -1.5340871 0.7727617 2.3059435 2.3882844 0.5171954 0.7032671 -1.2153066 3.8501208 0.14571154 -3.3636727 -0.29557288 3.8631303 -1.4969946 -4.8465176 -1.4586147 2.0934284 -0.119777024 -4.9099445 0.20892143 -1.4209421 -0.16183871 3.9913135 -0.32990044 1.6383989 -0.98803407 -1.0096879 0.67667395 4.485173 -0.91887236 1.2085195 0.14410783 0.310688 -2.822485 1.059607 1.7521129 0.35774857 -0.29559004 0.5705921 -1.768995 4.1237626 0.59584725 -1.3996063 3.3018515 2.344048 -0.85403484 3.6645691 0.43300095 -1.3135428 0.030401409 0.78320986 -1.7894973 1.7101215 -2.1012166 -5.6083784 0.1298944 -3.548723 1.5237749 1.9345827 0.6550537 0.43472996 -0.4182588 1.8250278 5.85975 0.100169644 -2.141142 -1.899983 -1.0558386 -1.4917675 -0.8006792 -2.1896858 -1.3497027 -0.65747243 -1.5485797 -0.6174933 -0.33307785 -0.20684615 -0.5914427 0.371225 -0.037312068 -2.7361028 1.2624636 0.77150196 2.946439 1.4709978 -0.12491486 -2.040674 -0.9055981 2.738178 -2.0945034 -0.26593292 -3.3639684 -0.8453563 -3.1807404 -3.6837032 0.44796634 -3.5958614 0.6436332 1.210659 0.20637155 0.39148173 0.7776451 0.3090418 -1.9150941 1.0860851 4.048969 3.211436 -0.68106765 1.3817984 3.1342306 0.84148884 -0.20946667 -5.527447 -1.7041814 -2.4959795 3.77687 1.4259946 -1.0665169 3.0698104 -0.61492825 2.306676 1.106139 1.0010564 0.33934486 3.154414 -1.342933 0.67729044 -2.2735898 0.33698747 0.099493116 1.9885876 3.7893143	4-methoxycinnamic acid is a methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring. It derives from a cinnamic acid.
16757114	3.6282206 13.670095 -1.849403 1.6649896 1.5625823 -17.713621 1.1519177 6.7930493 12.663941 3.491174 3.7505925 -8.227858 -5.6816473 15.490953 2.7069216 -1.0270183 7.796918 -2.568568 -26.703869 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507974 1.3711119 -1.4520869 10.379245 -1.4028007 -8.510112 0.4979612 1.0799845 4.606599 9.984448 17.29701 1.7734535 -0.26823032 9.3396225 -3.31797 -3.7696006 -7.868144 6.4409165 -0.6411197 -5.022463 -8.132763 0.58899486 2.5735466 2.0679095 1.7899637 9.171866 10.443576 -5.9008665 6.999284 4.340544 11.667727 -3.443856 -4.1889315 0.29537693 -8.55911 -3.9731462 2.433435 -3.5238428 4.4760113 9.788636 -6.538961 0.06774815 1.8554205 6.7815485 3.397737 -4.281392 2.403016 5.925959 -14.070833 4.5513935 0.9772914 -3.2517955 -15.691029 11.72969 4.440467 5.7694955 -7.3202662 -8.794958 0.22591119 4.4533477 -1.3754169 -2.9247959 11.356951 2.3034077 9.441469 -8.214957 -3.536693 -0.29740423 2.5313761 2.0690634 -6.237257 0.59639424 9.875358 -1.1142516 3.7088444 -2.7593658 7.147436 0.25263613 -14.0427265 -1.2987455 9.207057 0.7911437 2.3604355 -3.0364146 1.5131037 10.109222 -9.760818 0.04711494 0.60730726 -1.0355194 14.989027 -6.412178 -0.7289295 0.5625508 10.198154 6.6056457 10.150727 1.0408683 -19.062716 -2.8919077 7.6118865 -17.506144 19.155722 7.4477167 -6.773498 11.381918 5.0942698 3.2113738 -15.992664 14.707041 23.978361 1.8702736 12.083164 0.7910446 13.709366 16.633 -1.079634 -2.6753178 -0.14375761 6.056929 21.244762 -5.5358315 -6.2748065 20.114807 -13.966058 2.1994612 11.580706 4.013468 -18.583118 0.29913533 -3.1193492 5.5416265 18.053299 11.645613 13.326559 -8.022627 -12.134131 0.2729928 -18.420298 -0.7420459 3.818687 -7.9072285 25.735565 8.099831 -10.831737 -3.867722 7.760149 8.590691 9.858464 -4.61979 -1.7377386 -2.756806 14.81878 8.7981825 4.0210505 4.301231 -6.9655056 1.4047081 -6.670042 -1.5833642 6.054446 -4.140967 1.8888516 -5.740668 2.1348257 -4.015655 8.377592 6.9084473 3.0984075 0.012640737 -2.9352636 7.981192 1.3388608 -3.6608214 -3.803339 1.435885 -3.2364867 -6.0703297 7.689342 11.346261 8.014232 4.2068887 -0.905057 -3.668638 4.206749 9.28339 5.1523423 1.4176958 -5.998411 3.031733 -3.168374 6.809816 0.91123694 5.073145 4.0550756 -5.520338 -5.229223 -9.265321 -3.0449917 5.6682663 -6.851368 -11.504069 -8.01316 -2.9461548 3.583664 -2.5676608 1.0879726 6.4757686 1.4724268 2.5767496 -5.5767646 -0.6763871 11.027379 -1.218719 -6.99225 -5.815176 -0.2784932 -5.8908167 -5.0973516 -1.385755 7.480099 -1.3659072 2.1276584 -4.844418 -1.0468688 -2.9159844 5.5225573 5.095687 -0.6420493 4.389936 2.929636 9.49129 -0.2547118 -15.784439 -4.5460486 2.0132537 -6.130296 -2.845929 -3.3124318 0.39116058 1.2208507 -4.343168 5.6526337 0.9979274 3.8297 -0.83721817 2.2785158 2.7885747 3.614572 -5.921291 14.3538065 8.537073 0.9515277 -9.396608 2.0865493 3.8978539 2.3588772 -8.275833 -3.6559324 1.7217277 5.8494554 -12.311382 -4.1468906 -4.768946 8.793001 0.10950707 0.49309433 -9.148478 16.28005 -5.628257 1.1216564 -11.658357 -4.5220933 0.2780683 3.1321602 5.6662445	DTDP-4-amino-4,6-dideoxy-alpha-D-glucose is a dTDP-4-amino-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-glucose(1-).
57339283	-2.2685528 1.9958178 -0.31312728 -1.3479881 0.22505745 -3.4258604 -3.155567 1.6810802 -2.032066 1.0499996 3.0952075 -3.0260727 2.1860857 2.6715312 1.1112658 -0.70565903 -1.1156218 1.7050307 -5.2369123 1.9284068 -4.229255 -0.61617124 -2.2444253 -1.7726562 -1.7858567 1.3091764 -0.35305324 2.6236072 -1.6275061 -1.9073168 -0.1239555 -1.9534383 0.9708176 0.9107053 2.066842 1.5909711 1.8936058 0.5610782 1.4704397 0.95778656 -0.86054724 -3.315285 -0.8752386 -0.46569663 -2.5297234 0.2958656 2.7037842 -0.60979915 -1.3157762 1.3551891 2.967747 0.0680469 2.432725 0.9320531 0.35827887 -1.1494173 -0.36280915 -1.6750131 -2.6483014 -0.7051419 -1.5738734 -1.0583735 1.5575527 2.0150127 -2.1948485 1.6872741 0.019479662 0.16661103 1.2757162 -1.4983816 -0.42585558 2.8560534 -1.1123848 -1.4319975 -1.6667163 1.9121175 -2.906228 0.44616956 1.1388916 4.6643677 -0.14169389 0.11955157 1.8534122 2.4953303 -0.500389 -0.5588375 3.6704028 0.106686145 1.7064633 0.30672646 -1.7365669 -0.3530633 -0.5131224 -0.85797507 -1.4123824 0.8359566 -0.861683 1.0823298 -2.975657 -1.4051366 -0.15741026 0.6764993 -1.8904291 -2.4726841 0.9809832 -1.6664649 1.3833796 -0.95881367 0.027401468 0.8711174 -1.1608196 -3.4904985 -1.6981275 -0.20304385 2.0770235 -0.99049795 2.0717463 1.790786 3.3368359 2.2145016 1.8695942 -0.109253176 -3.507737 0.019936256 2.2070835 -3.4577029 3.7234914 3.349456 1.8343443 -0.29866183 4.1010103 0.19500802 -3.0534253 0.6226983 3.1645865 0.5485074 0.6782645 -3.6136777 4.4313135 2.5430923 0.26808804 -0.15197013 2.4586692 4.455559 3.8669364 -4.4325686 0.90583587 1.6362354 -3.9121096 0.24587461 2.172303 1.4112458 -6.351926 -1.2679609 0.47800255 -0.5713828 2.87056 0.64812493 1.4244472 -2.1801233 -0.6453046 3.2191973 -1.5306509 -2.4192324 1.9554145 -4.9125533 2.6974256 0.669629 -0.8833592 0.16406012 -2.4695609 0.77398914 2.0250702 -1.984649 0.8530252 -1.6650777 2.7009099 0.3452946 -0.9194089 -3.514243 2.6803691 -0.4333599 -1.1981806 -1.0492655 4.351132 -1.5051057 -2.940878 1.4407653 0.65755814 1.0186357 6.887112 3.898634 -0.18890306 -2.0356603 -2.4726083 0.5769943 -0.11757449 -0.73031 0.7696448 -1.4211218 1.2476218 -3.1107225 2.1167712 0.19701406 -0.28308377 2.4436307 0.89816093 0.7280782 3.7227542 3.14425 0.96332014 2.8142846 1.7720224 1.3375051 1.9528273 0.3391297 -0.8780044 2.1692564 -0.005678579 -0.5283914 0.7635358 -2.53691 -1.9306535 -0.75983435 -3.4029973 0.037713706 0.09428613 -2.7915215 -0.93531036 0.40256 -2.3531218 2.829145 0.15625577 -1.1350976 2.535713 0.06467899 0.27676478 0.28457677 1.3882544 1.1907561 0.7008342 -2.1880174 -1.7576706 -0.90485597 1.398231 -1.1821706 -0.049297348 1.2960656 -2.713411 2.020778 1.8768162 1.6860679 1.6237454 1.8596617 -1.7500197 0.7328314 2.4070086 -4.957506 0.9037041 -0.27339193 -0.4693905 -0.62809676 -1.2050645 0.084656 -1.6470752 0.30606616 1.5125651 0.22245517 3.1521945 1.1340353 -1.1925058 0.30341303 -0.26063338 2.7539423 4.4838977 -2.811872 2.9619708 1.623073 -1.58495 -2.078277 -1.1060269 -1.5696348 -3.619347 2.8254454 4.2374535 -2.2985182 -0.6938834 0.2753987 1.6253582 -0.62781334 3.4347312 1.1803479 1.0774604 -2.259408 -0.64949375 -0.28236687 -0.5879129 0.122881785 1.4496017 0.10036897	L-histidinal(1+) is an organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a L-histidinal.
6992109	0.22885495 0.7312734 2.1100302 -2.0906937 0.36905813 -4.2506847 -0.9215226 0.6515423 -1.8720229 2.2891252 3.012747 -3.4264984 0.079877906 -0.45802534 -0.59128535 -1.1110449 -2.0271134 -0.92180264 -2.2227073 1.0550816 -4.5932665 -2.8819234 -3.4931965 -4.551373 -0.6613218 3.36545 1.1755072 2.6974263 -1.0678442 -3.334926 -1.3860807 -3.348052 -0.5185658 3.312789 2.8605492 0.9156065 -2.4180126 2.5515134 1.0165882 4.06023 -0.8629423 -3.5155294 0.4696694 1.6511279 -2.4835448 0.63596356 0.9287295 0.4544344 -1.4169159 2.0305173 3.6711962 -0.75707835 2.0345564 2.155764 2.639518 -1.2169802 2.026809 -0.123472616 -1.2816 -0.21684432 -0.8359327 -2.292941 1.3129412 3.378322 -1.754199 0.9014202 0.23574495 -0.057601925 -0.45373338 -0.30154455 0.47133538 1.5547884 -2.2959716 -0.72828525 -2.1561742 -0.23367102 -2.1734445 -1.2248106 -0.9673848 1.1833962 -2.55275 -0.84030503 -0.73675936 1.9874734 1.1006168 -2.1563597 0.06252822 2.2426643 -0.50350976 1.9336641 -0.68762743 2.2030122 -0.09727013 0.9411507 -2.2220466 0.36800742 -0.4802593 -0.69199145 -0.4386683 0.3642004 0.6143037 1.8167843 -0.598702 -0.5396603 -1.3223454 -0.6777116 0.28906375 -0.18858217 -0.4060678 2.6503403 -1.255752 -1.6749054 -2.5060167 0.5105196 0.79464513 -1.511072 1.1256198 0.08976309 3.1805384 1.4722111 2.1942093 0.84553957 -1.6553274 -0.9836494 0.32576776 -2.4112208 3.9241016 3.0355113 -0.38176137 -0.13593967 3.2574291 0.08277914 -2.204353 2.38722 0.21889111 0.3701143 0.23905231 -0.16090755 4.37723 -0.027328566 -0.6398341 -0.45453793 1.6227231 4.2815547 4.104116 -1.7339549 0.62765384 2.6066005 -1.433088 1.0337424 -0.93865573 1.5060749 -3.0251176 -0.41002026 0.55090755 -0.8308238 1.081392 1.599361 2.3300784 -0.48144045 -4.0760922 1.7144808 -0.3378844 -3.4806168 0.8451625 -3.0983562 2.0305655 2.2935798 -3.1957104 2.2334814 -0.42974338 2.1182055 -0.54609895 -0.3194929 0.99671286 -1.7029059 4.2799397 2.1202188 -1.778565 -5.241379 3.365459 0.38889092 -1.1620543 0.3541715 1.6405835 0.05499786 -2.8226712 -0.6890661 1.9644885 2.7975447 3.17443 4.137274 -0.5088782 -1.8973019 -3.4110937 1.168209 -0.81982374 0.8418477 1.9919965 -0.64054215 -2.874442 -0.5861345 0.67564476 2.141038 -1.2236807 -0.69593304 1.581042 0.30379617 1.5898267 1.204141 -1.6692611 -0.33804795 -0.22005314 -0.42957866 1.8759515 1.0328509 -3.0071063 -0.34954295 1.3348277 0.07435224 0.09225495 2.0948586 -1.1156871 0.9460516 -5.393715 -0.2888745 -0.66511905 -0.6406633 -2.485584 2.4041615 -0.035179574 2.386098 -2.6652236 -1.4655713 2.0752068 -0.2673632 2.3650692 -0.52768314 0.78852296 1.2060689 2.3997834 1.0016085 0.4728287 -1.498338 0.7069294 -1.9382203 0.55173105 0.33883864 -2.9096208 1.3076725 2.4884732 0.73639965 -0.1282986 1.9685274 -0.59828264 -0.048271477 2.756423 -4.560402 0.77796555 -0.3655961 1.8119037 -1.3735257 -1.0812465 -1.9356226 1.3012332 1.8317417 2.9653814 0.24291778 5.155699 -0.3217358 -1.0260209 -0.36023653 3.0311856 3.4882662 3.5787697 -0.7251105 1.3079445 -0.4773677 -1.5080822 -2.7764215 -1.333651 -1.2276813 -2.8410027 0.08206257 3.1607385 0.67688483 -0.015520006 0.5568947 1.9544407 0.40919387 5.905463 1.8620658 1.5521504 -2.3469024 -0.31756592 -2.640741 -0.75231326 0.43858767 2.942339 0.2840585	D-methionine zwitterion is zwitterionic form of D-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a D-methionine.
62933	9.65444 12.732164 -3.3568327 -9.231186 -0.2314436 0.5362542 -16.269852 5.4586 -7.087562 5.6831284 16.2273 -6.5385237 -6.1618266 13.30875 0.95370173 -3.5531547 12.757974 2.990377 -15.224921 8.584893 -12.309567 -0.810458 -9.218608 -12.513931 -12.401008 -2.5542974 2.6522977 16.389307 -7.436217 -3.3451657 8.598528 2.9385643 1.3328669 18.987728 11.211256 7.6334085 7.152931 8.258095 -6.8438826 -6.6563754 -8.754317 -2.0633175 -0.60560536 -3.5986152 -2.8190348 -1.8322828 13.0960245 -11.785124 -0.08480637 6.418872 9.092582 1.6454141 10.326541 -1.039953 0.8592649 8.960841 4.1593013 4.0968275 -8.755865 -8.351169 11.579434 -10.000152 4.891106 17.215672 1.1297168 -4.62832 4.8282423 -1.4639142 3.0182827 3.9574542 -2.447627 4.410294 -10.2515745 2.5209508 -1.5567236 3.3250656 -5.24565 14.891742 15.147842 10.431314 -8.461682 -4.0327277 3.1905897 11.271368 4.3549876 -9.206585 5.2763243 3.789921 24.575773 -8.764036 -10.339689 -9.427989 -1.1472048 1.1436814 -6.0351768 11.80863 -1.5488768 0.5193223 3.1417165 10.203051 7.9628606 -9.224538 -5.777795 -6.2159142 2.9348538 2.7137542 -6.453205 2.3804996 0.56987107 14.589881 -9.753397 -6.1268716 -11.158911 -5.721543 10.4974165 -7.044665 -6.740351 5.293025 2.7982795 10.198875 4.9871 -3.5014782 -7.5974307 2.5771625 7.165899 -16.006441 20.990982 10.606514 -3.5017965 12.981075 4.635808 -5.2693253 -17.089474 13.396303 13.009994 -2.8972425 2.3078337 3.1324093 9.611912 5.166204 -9.278983 -7.897948 3.739581 8.709717 10.776823 -13.774536 -9.825614 18.536858 -14.965638 2.5791025 4.7264333 -2.2603216 -5.7725124 5.7962494 -5.843902 -2.2548018 2.6073275 8.24165 12.612441 -8.930474 -4.255158 -3.4504366 -19.79557 -6.065425 3.020977 -6.0203433 17.187944 11.591554 -1.5531486 -1.7046982 1.6879705 1.7850507 8.150092 -8.617957 2.6513996 -2.8347044 7.496127 8.47661 -9.767495 -0.66479015 6.349442 -0.17420015 -2.9998686 2.9448571 8.09219 1.6282763 2.2656329 4.8613153 0.9006492 3.7542555 12.224038 -0.11503556 2.1282256 -2.5537338 2.7781353 1.394856 -3.943387 -5.9183025 3.6162977 2.899002 6.8938746 -1.218824 2.9053602 5.1307473 -1.2211206 6.176422 -3.0346527 -3.2666497 1.7255521 6.6189985 4.1586494 3.9309587 3.7985513 7.0368943 7.108219 7.210226 2.2968416 -1.093115 -6.2042055 4.9896927 11.455492 -13.366794 -6.42982 -6.7186093 -15.207432 -6.8855104 4.7073526 -5.950469 0.9691352 0.55070204 -5.837317 6.476144 2.5663884 -4.127526 6.6283603 5.024929 2.3585997 5.3265867 0.16140606 -3.319881 7.597392 -6.482297 -2.885869 -6.0468216 1.9801836 4.323249 4.648454 2.1370773 -8.163969 5.048272 9.386709 11.167515 18.35722 1.8085704 -11.611504 -0.3670943 6.969037 -10.775063 0.85298383 -7.5516047 -2.2691407 0.44485852 -5.9964075 3.3065162 -3.0026069 -2.927669 -4.2613454 0.9624473 9.458999 6.6723533 0.034425758 -2.2170815 0.8982719 -0.12078995 22.185946 -8.4030075 -6.0489984 -2.1263142 -6.7784705 -0.15895978 -12.83662 -4.624789 -11.068716 7.0656734 11.351109 -4.895088 -2.240526 -2.7954807 6.8352017 -2.6461158 9.065041 -4.3993874 19.889736 -11.065308 1.7605429 -21.020346 -4.5893965 11.359854 -2.846827 2.5810633	(S)-timolol hemihydrate is a hydrate, which is the hemihydrate form of the (S)-(-) (more active) enantiomer of timolol. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
44263856	-5.334489 14.546727 8.039492 -0.8853616 1.2560074 -39.92086 4.5794187 -1.6012652 24.516842 8.400622 -1.7393308 -10.167884 -20.384407 15.413698 10.852688 -5.207536 11.260929 -17.280893 -48.71419 22.699526 -11.707265 -29.758696 -21.91559 -9.351326 -18.498583 4.9328823 4.0827885 12.102085 3.637408 -11.351169 4.8936014 -3.266284 5.846505 17.439137 35.009224 -0.9071446 -10.508714 20.149872 4.059155 -0.21124882 -22.768112 7.358511 -4.4571123 2.0219276 -5.5522504 0.03520176 -2.2272196 14.048311 -1.583589 42.27786 13.805702 -6.368788 20.20112 1.6910732 30.58588 1.0281911 -8.521885 19.482868 -7.843339 -3.8216386 8.242628 -14.739691 1.3593348 11.208981 -11.848759 -0.8730649 8.213923 9.032503 -2.0975308 -16.008163 1.0998232 9.145693 -19.705395 9.290123 0.7365185 -13.669915 -33.702526 22.985876 -1.9150188 4.905709 -18.183014 -13.954118 -10.38918 5.6991267 10.6988325 -3.9951794 18.333376 4.7464705 15.172166 -7.1821733 -2.399384 -1.0501058 -1.346783 5.6539426 -3.2872355 -10.343694 16.459192 6.693393 1.0043099 -7.660017 19.24889 -2.2032294 -27.156763 -0.5944373 19.459665 9.145457 -1.8105253 3.362242 3.1841817 8.849041 -14.692596 13.132305 9.111617 -4.524048 29.288282 -19.471998 -8.6211 10.078964 20.785458 15.804026 19.01891 7.0179453 -23.112888 -7.3502474 12.41897 -39.378326 31.982605 15.367269 -25.627354 15.618831 -0.6836535 7.6860776 -24.050688 32.58835 42.72064 9.5763855 10.817259 -7.1569715 29.57604 27.51552 -17.271254 -0.08657715 7.866578 7.9145446 43.47015 -13.425338 -16.015036 31.786879 -25.720562 4.644921 18.195255 8.517503 -18.85377 7.6544523 -0.6337266 11.755807 36.86339 19.503866 38.70378 -9.066723 -35.94876 2.7241127 -16.682154 -0.64468277 11.546509 -4.813023 56.343834 14.989062 -21.306538 -0.7708086 16.138168 22.818361 15.742929 -4.692615 -6.6088676 1.7284933 24.163881 24.179306 -5.766462 -3.2343068 -22.35715 4.6749744 -19.72887 -0.050569095 1.724207 -8.362627 6.6036615 -16.5009 6.9000077 -2.3069572 12.662404 10.800838 4.732924 14.0117 2.0189073 14.62404 3.247589 1.7387332 4.1802907 4.648938 2.9441862 -2.47274 11.188233 27.018114 11.030767 -1.7059594 -5.689633 1.5854906 -0.80936134 16.373669 4.248923 -5.210002 -15.945288 -8.286148 -11.015185 16.438677 -3.5033932 1.0981833 9.118415 -12.938915 -5.006375 -3.2913423 -0.15261015 19.00968 -7.8788757 -20.037916 -19.433664 5.6265564 10.114736 8.927104 0.6908967 5.1869917 6.3561983 3.8432271 -5.5357633 2.2923172 22.154694 -1.7025111 -27.737177 -12.434487 -7.4721127 -3.3159003 -1.7806537 -4.0834846 17.204893 5.5906544 3.3327239 -14.256273 -4.9001575 -5.0731974 6.8342853 6.5187616 -13.70684 12.01067 14.021449 17.213692 -0.10337681 -29.516893 -13.22156 8.518759 -15.510543 -12.188063 5.189349 -2.1000264 3.9491897 -8.15564 14.316544 10.46313 19.726837 -3.4298432 2.2835474 0.67310256 1.7724327 1.4183637 30.670378 28.174494 -2.8859713 -13.588753 14.273718 12.90476 1.3131695 -6.6680593 4.2055163 0.78443456 19.563894 -17.80197 -12.42387 -8.933017 24.672403 7.284226 8.295133 -11.562255 34.55385 -3.1202736 8.539689 -29.114931 -4.6610575 -8.136743 16.144217 7.2678695	Alpha-L-Fucp-(1->4)-[alpha-D-Galp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-alpha-D-Glcp is a branched pentasaccharide comprising a linear chain of alpha-L-fucosyl, beta-D-glucosaminyl, beta-D-galactosyl and alpha-D-glucose residues linked sequentially (1->4), (1->3) and (1->4), to the glucosaminyl residue of which is also linked (1->3) an alpha-D-galactosyl residue.
5282074	-2.0283694 2.475765 -1.763942 -3.5825443 0.9321938 -8.345951 -5.306754 3.6045346 -0.9292579 1.1688064 6.735952 -8.061955 1.0141206 10.0472355 7.5304937 -0.7912923 5.7904944 1.0920284 -11.624153 4.18704 -3.9618063 -7.2941647 0.17446199 -6.26596 2.953766 -0.6138489 -0.74623054 7.1219187 -3.0964367 -2.8530512 -0.97575074 -0.39052546 4.1242566 3.1370142 0.7961578 3.3458514 0.6031094 1.9323621 0.69752324 -2.192958 -1.2778894 0.85595393 0.1499787 -7.6246963 3.031428 -2.3446565 8.272693 -3.6985316 1.5664884 8.028777 6.233579 0.23678154 2.8191392 4.245613 -2.7729816 2.8090603 -7.450968 -5.170598 -2.970198 -0.5618575 -3.298737 -2.5605106 -1.6723962 0.39092806 -1.5490205 -0.96111214 1.4452453 2.2566507 -2.4316387 5.798904 3.5022874 -0.6954532 0.0385626 0.90065867 -2.8776171 -5.8441687 -7.0786176 10.80141 8.643078 7.932048 1.8216004 -4.528391 -0.076866835 -0.008018337 0.91941243 -0.7078213 0.3703294 -2.7674956 9.881514 -4.3795123 -1.2273219 -7.1349688 -1.7329444 -0.03953748 2.0043354 0.74876475 1.434889 0.92243993 -5.8239274 0.5171036 -1.4556953 -8.161562 -7.9802837 -2.0136247 7.013784 1.4967103 -0.70290345 -4.751446 2.489486 -3.0126505 -4.6413836 -2.0643904 -1.9838805 -0.026925087 7.9513693 -5.2028856 1.46591 -2.732487 2.6561735 8.239254 4.3972135 -0.08951901 -5.6244144 -2.8454545 8.467075 -6.170156 4.4813404 6.121973 -3.8536265 1.827372 2.5656435 1.3341818 -7.19427 -0.7471391 10.829241 6.1040154 -2.0270839 -4.6814084 3.2807603 8.263203 -3.783335 -2.2853568 -2.1470134 5.679929 10.017375 -6.9019523 -1.1912577 -0.18094775 -6.765126 0.38050604 9.546609 -3.2516148 -14.278584 2.9414704 -3.5679278 2.1985626 6.56932 1.0314268 -1.3230362 -8.661681 -1.9498197 0.24354507 -1.5851289 -3.5818205 8.796655 -2.9312534 11.564259 3.662108 -1.9940859 -5.613186 -0.7390616 1.6397921 6.8101206 -2.5497797 1.5384616 -1.7854869 3.8978264 0.75683963 -4.04788 4.661185 5.0475473 -2.5131183 -10.200996 -3.7042544 3.7037306 -2.1727402 -5.4829826 3.5416272 -1.3644459 2.0165122 5.58147 -1.4353311 0.8285338 1.2370939 -8.145502 -1.9959595 5.018622 -2.5804152 -2.6888685 -2.3470187 1.6273031 -9.62689 2.4801118 3.4816473 -1.638923 -0.48789054 -1.2822174 -2.6638494 5.0236926 1.7066283 -1.2750473 6.974731 0.2847672 -0.38237724 4.5048566 0.80607116 -0.9951785 3.9683743 -1.852589 -4.2765346 1.5353462 -8.542718 -5.4833617 -2.9295182 -5.6586404 -1.3118768 7.926057 -3.132203 1.7655638 -5.9633207 3.8027806 9.00704 3.6015532 -2.282483 -4.7305446 -0.55039966 -3.1036494 2.1912315 1.4842299 -3.9222746 0.63635963 -6.285015 -6.1071877 0.718101 2.4571438 -2.7629218 3.127591 -0.27911568 -2.7215614 1.8009456 2.2837563 6.542229 2.2690432 0.27591735 -3.744764 -1.2085887 2.48456 -6.115494 1.2342272 -6.8376145 -0.2570184 -6.002514 -5.4218 5.51286 -8.254866 -0.46924013 -0.6627861 0.9591923 0.4628817 5.749624 3.4204488 -2.3672235 -0.8333146 11.193006 9.666256 -2.0032983 4.4841013 4.9489675 1.9403709 -0.88036484 -8.651173 -7.0938787 -4.4951286 6.917873 5.8344083 -6.045842 2.7615032 -0.09800522 8.604622 2.5571237 0.31680092 1.1947339 6.9906583 -1.2669817 1.7385248 -5.366986 3.81288 -3.1641464 2.448441 4.158824	2'-hydroxygenistein is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2'. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It derives from a genistein. It is a conjugate acid of a 2'-hydroxygenistein(1-).
94156	0.50779366 6.2291255 -2.2780006 -1.4146615 0.7374064 -6.035547 -6.411428 1.5289067 -4.417935 2.3657045 3.9771278 -2.753149 0.20714393 5.8723574 3.0597086 -1.0885086 2.6598463 0.8652342 -4.8514705 3.9705467 -3.7361667 -0.16704127 -1.7274476 -3.4521239 -0.16799411 0.2212173 -1.2032181 6.486869 -0.06640501 -2.4834528 -0.63318855 -1.1168551 2.421216 1.7243025 0.33113936 1.8697305 3.4977064 1.1157582 -1.4893761 -1.0951298 -3.958335 3.0664 4.2761126 -2.1848109 -1.275164 -4.5811834 6.0568776 -3.8867238 -1.3536916 1.4263297 5.0378494 -0.045879945 2.5875795 0.7499633 -2.28978 0.20871206 -3.1042356 -3.1206813 -4.126338 0.48715955 0.62368846 0.09500065 -1.9167533 2.190713 0.03971404 1.511406 -1.4271125 0.5528745 -0.66498476 1.1127691 -1.0161898 2.9400954 -0.11580008 0.43981344 1.180289 -2.0142632 -3.2739816 6.0112886 3.9406078 4.1682134 2.4543047 -2.1604896 1.6480474 0.26853427 -1.9658561 -2.9976146 1.7495466 -5.2063203 7.1571593 -1.8456328 0.46719676 -6.1788006 -1.4423951 1.0215448 0.007725902 1.6888015 -1.7159637 0.07630889 -5.191757 -0.9173966 -2.2069476 -4.713031 -4.232118 -1.7397614 4.071594 2.2103364 -0.83081716 -4.6018248 1.3483435 0.6280103 -1.4514802 -3.4292977 -2.1110806 -1.9922477 6.0766664 -4.273719 2.539268 0.3298928 0.98198986 4.4519277 0.61667156 0.30998507 -3.5024867 -0.2888468 7.774836 -6.6003714 3.1879609 3.7210696 -0.101568595 1.7494599 3.6851823 1.1241685 -6.2431126 1.4075098 5.2482157 3.4052541 -1.3021759 -3.8525639 -1.3622091 4.080349 -1.5145376 0.36093992 0.9152465 4.164372 6.5281286 -3.6739392 -0.99827504 0.8379264 -5.1428146 2.0109286 6.665447 -5.257927 -9.109392 2.0627675 -1.1265755 -1.0136778 2.348507 -1.2468626 0.1576946 -7.21462 -1.2134509 -0.6000632 -3.1362321 -2.714792 2.096573 -1.0420772 7.8487186 2.5628576 -2.0286286 -4.2737722 -2.2548146 -1.5704279 4.812315 -0.64726377 1.787094 -3.1019125 1.1782485 -0.015413061 -4.625491 1.476204 5.4491024 0.8161062 -5.4142385 -1.4511901 3.1763942 0.8223621 -4.199875 0.7323992 -1.8478379 0.03247515 4.409796 -2.8641963 0.25945094 -2.291354 -4.9257903 -2.0358145 4.2427373 -0.33435738 -0.84452593 0.73722625 2.7290976 -7.745514 1.9824779 3.3264575 2.738972 1.2177372 0.083515495 -2.2260253 4.1681213 2.598391 -0.7112878 4.552283 0.75091165 -0.9065513 3.7056932 1.4496754 -1.0397999 0.92802864 -1.5909569 -2.8194795 4.2833667 -7.9152403 -4.365442 -2.7952254 -4.3059855 -1.0269433 4.1486773 -1.7700273 0.86117625 -1.2578629 2.5635827 5.363625 4.3979187 -0.07274431 -2.09971 -0.67931557 -3.1364565 0.82595336 0.21135195 -2.4610326 -1.6350995 -6.120092 -4.9317713 0.86098164 -1.8160083 -2.2134113 2.3259213 -0.03194238 -3.9964886 0.73117566 1.468279 6.7184978 3.443931 -0.7329849 -3.0747423 1.1909131 4.07875 -3.7737684 -0.5250301 -4.426995 -3.2336738 -1.0936677 -4.449584 1.5647734 -7.0673046 -2.4401793 -2.3944583 0.21685258 0.8278026 4.5600543 1.5988331 -2.347103 1.0983949 6.24468 7.6929197 -3.6532538 2.7024744 3.627762 -1.2348745 -1.0094073 -7.7517056 -6.3336067 -4.4978538 6.3598332 2.306365 -3.7191522 1.7572563 -1.5544947 5.31074 0.14491537 0.026368484 0.7257668 5.8532586 -1.1759949 1.8813643 -4.5694156 1.7001075 -1.3287189 -0.27325848 4.984548	Flavan is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2.
5363388	1.1412027 2.8717794 0.38813823 -2.399869 -1.4918017 -1.8474085 -2.4646685 -0.24490064 -2.118291 2.8574347 3.8716433 -1.4202359 1.4425272 0.92266566 0.5980289 -1.6219336 1.8668981 1.5146394 -4.5830674 0.46684662 0.21584877 -1.1791114 0.1180474 -2.5779831 -2.3109515 -0.051458433 0.4542324 4.762518 -1.1470267 -2.7591445 0.64344865 -2.2391658 -1.6203889 1.8396953 4.7506337 1.8194783 -0.36265236 3.5031922 0.39319187 0.9517342 0.39954776 -0.17326227 -0.37107387 -2.0645537 -2.4075475 0.23758559 -0.066565424 1.1001151 -0.11865213 2.6155796 3.4743795 0.45863944 2.1558256 1.8735911 1.2036488 -1.8122814 -0.58855265 -0.26819706 -0.44969824 -1.7298412 -0.123800814 -2.3708725 -0.052300565 4.1745872 0.4414706 1.15101 1.6808573 -1.2280984 2.0860026 -1.319158 1.1960913 0.21227622 -2.4527147 0.5792502 -0.5661833 0.69174194 -2.7021744 3.0621634 1.4157448 0.51107305 -1.98003 0.3720442 0.009793626 3.1020594 1.0446385 -0.43830237 -0.073281646 -0.22091952 5.0866756 -2.766857 0.34325853 1.115192 2.2563157 -0.01788126 -1.0849667 -0.3277486 1.3177689 0.35064608 1.6144601 0.56922865 1.8794297 -0.28445536 -1.8121057 -0.26883528 -2.9381192 1.5830388 -0.33412167 -1.2835972 0.8154411 3.3710275 -1.8217431 -0.10163953 -4.442669 -1.4966023 0.754181 0.47868 -1.6262487 2.972864 1.711014 3.0550873 3.2200942 -0.011080056 1.2926456 0.085937954 2.4223616 -7.0736876 4.2583203 4.806475 -0.87659323 4.469185 3.623244 -2.0660138 -3.1106923 2.4529328 3.3816986 0.16320036 1.1609428 1.278934 5.5482473 2.812606 -1.7545542 -0.11656445 -0.79061455 1.5369277 3.3589878 -6.647086 -1.1863265 3.4057157 -3.416012 -0.33557886 -0.80839545 -0.17641793 -4.143615 1.4026825 -0.2912546 0.4549407 1.146268 3.2946646 5.6627917 -1.9901339 -5.0362267 1.5931022 -1.3677585 -2.5714679 2.7913814 -0.22586735 2.1519282 4.201412 -3.473099 2.2755172 2.1905317 4.355113 0.4286301 2.218842 -0.7448119 -0.3880586 4.748436 3.1945643 -2.4901726 -2.4692063 -0.03155747 1.1962348 -2.4568706 -0.0018521994 1.626593 0.67982453 -1.9729228 0.7767275 0.56754756 1.8431505 0.6744456 4.281383 0.87687373 -0.18297659 1.6374774 0.58411497 2.993313 1.4265791 1.6032428 1.7276027 -1.040154 0.29055977 0.5222178 1.7643757 0.26296026 -1.4221907 0.4461537 -0.73070985 0.9297607 0.44186202 -1.7447184 -0.13511533 1.9774907 -3.6745355 1.1461929 0.6464465 -0.15216094 -1.8966864 2.3035748 0.29930604 -0.80675966 3.3570342 -2.8360195 1.9041182 -5.300552 1.3730476 -2.1817117 0.46500468 -1.4272984 1.4355172 1.869771 1.2357659 -0.37301755 -2.4475594 1.1228191 1.2907981 3.2621012 -1.2137891 -3.1263776 -2.4594367 -0.31044668 0.8914609 1.0808043 -0.91510224 -0.15828872 0.83903503 0.26759523 0.586028 -1.4939235 2.8232603 2.4901204 0.66769207 -0.09453448 0.39540076 1.1300219 -1.6004543 2.335763 -0.9292389 -1.917929 -1.7146854 1.2894078 -1.6806332 -2.2059996 -2.083225 0.8599514 0.909649 0.6218996 -0.2168425 2.1972818 -1.1803876 -1.4972783 -1.8943571 0.86407465 1.6058586 0.20325083 3.3192248 -0.770649 -0.24399853 2.5315576 -0.66868675 -2.7698076 1.9776301 -0.8325105 0.63824284 2.581223 1.7072412 1.0116814 -2.0199146 2.6608813 2.8101435 2.4677386 1.0301913 2.6456826 -1.40158 1.8637731 -2.2667181 0.13990062 0.46667746 0.29280096 1.3334901	(3Z)-hex-3-en-1-yl acetate is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid.
86289389	8.944783 10.260999 -0.93003273 -13.81527 -13.825798 -8.629786 -6.5958033 12.312071 -2.4695332 13.231835 11.242887 -17.643703 3.5392325 8.0606575 -0.8669065 -19.370142 12.542887 0.91694856 -16.589273 2.2831213 -12.061285 -22.596281 -14.565541 -13.7128315 -6.5216494 14.016268 4.4886913 20.399395 -7.991275 -24.378149 -13.621316 -12.909418 3.3173683 16.576862 9.538711 6.1809373 -1.6585885 19.566948 -1.601308 18.444017 -11.343897 -7.00985 13.423053 -13.66742 -15.117213 5.936643 2.8883274 -5.7332883 -9.09868 0.982188 16.12695 -6.889741 14.172264 19.580109 8.130937 12.15625 6.181023 -8.166678 -6.7577763 -0.48924077 13.02681 -10.414886 -7.5690775 13.744217 -5.9833574 -3.6973658 8.562304 9.064515 5.4004297 -4.5815578 5.166195 6.1252747 -22.509026 -10.544829 -6.514071 -6.687491 -3.8662422 5.931752 8.044083 14.81507 -0.25139296 -18.33811 -3.598316 9.637785 3.9773738 0.14508274 -0.9974564 11.536619 3.3871677 -6.1628857 -6.541319 9.085975 0.7600475 -2.0922592 -6.9934573 12.609578 6.008376 -0.0865821 -8.309794 -3.3140855 7.5740404 -20.87937 -15.672431 -9.350275 -7.175994 2.4632072 2.8847046 -16.918417 0.18961468 15.498348 -7.2247534 6.605905 -16.555819 -6.414836 9.607345 -0.58625156 12.0221195 -12.379768 6.159865 18.551628 17.211092 -7.36728 -10.6818285 -5.506798 4.6582046 -20.23635 16.766262 8.7596655 3.3560688 12.990034 14.867604 -11.265583 -14.277182 -0.5858684 21.418165 9.5489025 6.1347194 3.5063202 35.647102 12.565184 -9.8249035 -0.5632274 -3.8604002 15.027752 11.298934 -23.708733 -9.576179 10.763556 -7.8488293 5.0914855 1.1291045 -0.46179596 -30.698977 -6.454848 -3.1991663 -1.3864751 19.876785 14.838941 15.201742 -10.045386 -18.896626 10.72739 -7.2619157 -14.767759 -0.12176407 -16.21166 14.949826 10.711065 -12.153489 6.999591 -0.09722194 5.120097 5.934608 3.1356666 0.5137439 -7.8795576 9.348707 13.2928505 0.91383386 -6.630288 14.43611 -2.0022118 -14.369841 -3.710735 11.627571 -4.7244687 -23.731392 20.51615 4.290436 12.036777 27.380907 23.558445 -1.369033 -4.044019 -9.9554405 2.5876808 13.081951 4.126834 4.904863 -7.575997 -14.943629 -6.310857 9.292524 21.223955 -9.461005 -2.3169951 11.520893 -0.22352201 9.994239 12.239313 -3.0878508 12.871583 5.5912437 -11.426937 20.4495 -7.807044 -13.682088 -8.697039 7.898763 10.290013 9.40088 -9.028724 -14.758651 10.622226 -26.294317 -7.677938 11.70307 -2.609019 -4.5735645 -6.1678348 2.0972426 9.55929 -6.171816 -20.330343 10.598602 4.4984884 20.88258 -6.71483 2.7613163 -5.723734 11.712452 -0.38481307 -17.469662 0.7915414 -1.2277985 -16.542253 6.3616395 14.40005 -5.9759836 -4.521951 21.346022 6.885107 -8.810471 4.3706026 -2.010587 6.8501863 21.113245 -8.358935 0.9948952 -20.658316 4.922654 -18.062204 -5.721822 5.9924393 -6.878231 7.472468 0.7659575 -4.1916523 10.289353 -8.388659 -8.868454 10.909717 21.380272 28.250761 11.724568 -3.09131 6.61946 7.0179834 -15.857679 -13.243879 -16.885933 -4.363987 -6.938598 -8.162178 13.314268 -7.1209016 -3.068853 1.4319369 17.094519 -5.0137115 29.413343 3.347596 19.911995 -0.42509177 -4.011169 -19.175692 7.183366 3.5713265 18.69418 13.894992	Precorrin-6A(7-) is a precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-6X. It is a conjugate acid of a precorrin-6X(8-).
994	-1.1300046 3.2155435 -1.2153136 -2.5455625 0.34085625 -4.708337 -2.7395005 2.1326046 -3.486641 1.1224766 2.684533 -3.8579302 0.4571253 1.5831246 0.4730264 -1.676985 -0.26125854 0.13814676 -5.337618 2.869884 -3.6786227 -1.5901797 -1.0530711 -3.5662124 0.004537709 0.23677996 -0.5570987 1.9019368 -1.5470185 -3.2782125 -1.0190927 -1.3025132 1.6784439 1.1157374 -0.056167427 2.5369096 1.0189703 1.4921402 0.54889786 2.4517624 -2.466509 1.0305996 1.0144163 -1.5333116 -3.7258806 -0.9242062 2.1749325 -0.5163431 -1.8857932 1.9382297 3.3928797 1.1413565 0.018701583 1.6392789 -0.45397598 -0.5402096 -0.51185066 -1.9453593 -2.1409292 -0.5812396 -1.0780717 -1.1927414 1.7061428 2.787459 -1.8759373 2.9793637 -0.09437655 0.27660233 -0.831151 1.8221498 0.07515666 3.012834 -2.3409007 0.32970768 -1.4610283 -0.42998827 -1.1128265 2.1212113 0.65716505 4.000515 -0.6832692 -1.6458685 0.88467574 1.033429 -0.2734744 -1.5749042 1.2667513 -0.15031318 3.0634246 -0.078244746 -0.3355292 -2.71902 -0.6722988 1.2824502 -0.10538378 0.783456 -0.54242224 -0.24440834 -4.5019636 -0.1580237 0.071657375 0.048144374 -2.1269953 -2.357057 0.9640245 -0.3361438 0.45052877 -1.3034505 0.3437996 0.03058365 -0.59831417 -3.417328 -3.415563 -1.0520886 1.7344407 -1.8260849 3.2739947 1.6995875 1.0151856 2.738463 -0.3384699 -0.0954597 -3.7404447 -0.269385 3.4286218 -2.9274473 2.2827735 4.229503 0.6044665 -1.3232005 4.599147 0.972806 -3.4288921 1.5992641 3.4167216 0.97653574 -2.0728078 -2.3375814 2.70019 0.36411116 -0.8354149 0.6193016 0.6141024 2.8379343 6.9152074 -4.7902904 -1.125872 1.4411001 -3.111103 1.6773707 4.9805374 -3.3355293 -5.8897076 1.1392717 -0.8473549 1.136034 2.8916812 0.97998506 1.3418989 -3.2628796 -1.8541455 -0.21857993 -1.5741047 -2.6044984 1.8959652 -2.5863497 7.1682715 1.7988838 -1.0632966 -1.3884171 -0.9197526 0.15073188 3.1283684 -0.24855107 1.2021447 -2.383544 5.782294 0.6644614 -5.214692 -3.701006 5.000344 -1.0236961 -4.2142887 -0.26565683 3.7281613 2.2901971 -3.6300726 0.6194532 0.11874762 0.64031017 4.6600866 0.5320369 0.7882826 -3.4636178 -2.7849772 -0.03300728 1.2509474 1.2787142 0.18702355 -1.500414 -1.9176736 -4.3784647 0.50151825 1.0479068 0.5720474 -0.15590896 1.7857103 -0.8454879 3.6806982 2.047366 0.41826886 3.3045924 0.5365487 0.98024976 2.6805348 0.7882331 -3.4230316 1.0505785 1.5879512 -1.5317049 0.0063853115 -2.5532935 -3.250117 0.13728712 -5.723611 0.80382115 1.0255566 -0.41663674 -1.918913 0.3152493 0.6490149 5.284172 -0.36833748 -1.4563107 -0.5809181 0.3285355 -0.4877345 -0.27922633 0.395112 -0.63302803 0.015632726 -1.6421653 -1.0052431 0.41139212 -0.3475979 -2.7892888 0.2855796 -1.0818002 -3.1662297 1.3857586 1.7908877 3.6950848 0.38213825 0.10533561 -2.5617807 0.5608147 3.2353737 -3.1568801 0.6305131 -1.8828015 -0.9488172 -2.3042326 -2.2691634 0.9254296 -1.6729912 -0.8271903 0.87227994 0.7519214 1.5033671 1.0723352 -0.3941589 -0.48034722 1.4179275 4.0487514 5.526053 -2.066169 0.8067144 2.1588511 -1.1168259 -1.042894 -4.0048404 -3.915247 -2.056404 3.4342759 3.3986177 -1.61231 2.9422362 0.25481474 2.8349788 -0.6451264 3.704671 -0.35140947 3.0532115 -1.9782877 0.027857222 -2.690998 0.82128674 0.46395862 0.95138204 2.5384805	Phenylalanine is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid and an aromatic amino acid. It contains a benzyl group. It is a conjugate base of a phenylalaninium. It is a conjugate acid of a phenylalaninate.
23724707	-5.812494 12.185179 6.4564867 -3.236032 1.4828696 -34.60166 -4.536205 0.14074951 15.310573 4.663154 6.9841866 -16.650331 -12.218287 23.296995 15.875672 -1.4480458 12.885252 -10.472935 -44.127598 19.751654 -9.659268 -24.26272 -9.953708 -14.183718 -9.472612 4.1749496 1.0387479 15.184235 0.1977762 -7.305427 3.0832267 -1.3297868 9.933491 13.673475 21.101501 3.494134 -6.399902 13.849712 4.8003387 -3.2546122 -16.738348 4.021812 -4.826943 -6.718713 2.371093 -1.0625141 7.20097 3.1888492 2.8795614 33.45879 13.890068 -3.4031718 14.3692665 4.240395 16.747324 4.227564 -12.212939 8.015309 -6.450288 -3.7344975 -0.89220166 -12.628382 -3.0323808 7.494313 -6.053525 -3.7533813 4.9470778 6.5902805 -5.0617065 -6.1062446 6.2444453 4.949182 -9.94869 6.9164333 -2.5620027 -11.877668 -26.540047 26.71572 7.5442276 9.279256 -6.9132605 -14.561606 -6.527383 2.4375875 7.5358596 -2.7340114 9.962694 -0.19011553 19.548609 -10.014376 -1.9813526 -10.2396555 -1.8249822 0.9588509 3.414614 -5.28241 12.236539 6.3512015 -5.71988 -2.7844987 12.590615 -9.669157 -24.929243 -2.9680228 17.861464 6.953438 -1.0098836 -0.16584712 6.783919 1.057307 -13.316267 6.49453 4.3065085 -4.1880794 27.870598 -17.364475 -5.6640754 4.284846 16.24972 17.226963 18.700958 3.596992 -21.214657 -7.082248 14.856576 -31.189508 22.271029 16.385267 -22.910065 10.032719 -0.37601513 6.2000127 -21.958004 15.912027 39.32343 13.747913 6.0170374 -10.738152 22.579622 24.544172 -15.641193 -2.0177083 3.4471154 9.404581 38.83086 -16.117706 -12.076213 17.860733 -21.239712 5.3625402 22.71867 1.2549977 -27.713514 6.5074134 -5.4360323 14.242568 29.027346 11.92467 22.131561 -14.576494 -23.783854 2.7162511 -10.537424 -4.745538 17.806623 -5.9488463 45.246925 12.022257 -10.522778 -4.632753 8.7328205 15.387648 17.910738 -8.09052 -0.1616904 2.5711849 19.155657 15.169107 -7.7555447 3.0612936 -10.834828 -0.16898905 -22.43504 -4.4497566 6.8570275 -8.053724 -0.068287686 -7.774482 2.20419 0.68212485 13.115088 4.7822022 3.8343961 10.06024 -7.9275336 9.593313 5.5383477 -1.7361478 0.47308967 -1.4235207 6.210616 -9.251421 10.6994095 16.670017 5.2988195 -2.7651098 -8.2342615 -0.3571996 4.2117133 12.325056 0.63657594 4.474119 -11.06248 -4.9787064 -1.7387948 10.048785 -3.2366996 6.487038 6.2068686 -13.034509 -0.15888539 -11.495027 -5.606899 9.851065 -9.230483 -14.903675 -3.4223928 -1.1892555 8.460025 -1.7506232 4.8754444 12.221319 7.059336 1.1100625 -9.173658 -0.8001437 11.622999 1.8390785 -16.324087 -9.095192 -4.178624 -11.068838 -6.6945095 -1.0411794 14.259921 2.5801473 3.5750935 -9.481234 -4.700157 0.2628458 3.7205865 11.211147 -4.1029344 8.6998825 5.5761895 10.318722 2.1887722 -24.71697 -6.7332315 -1.8905758 -10.538759 -12.90485 -0.21505633 5.311404 -6.7901225 -4.837081 8.125678 5.3686213 10.191353 4.198487 5.0403686 -2.1616726 -0.90538925 14.162102 29.061062 17.311571 3.9806564 -2.515241 11.521112 6.2574625 -6.385207 -12.364245 -3.7135038 5.006597 19.248772 -16.122023 -2.5858402 -7.208612 22.787676 6.577949 3.8545408 -4.8418417 28.995852 -3.8174403 8.98822 -20.835783 0.9581206 -8.623454 12.92146 8.291341	Delphinidin 3,3',5-tri-O-glucoside is an anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3,3',5-tri-O-beta-D-glucoside betaine.
2355	-1.3476605 2.6963506 -1.2550749 -1.3237009 -0.36376497 -5.2325296 -5.8827543 2.9416437 -0.4815719 1.882181 6.0967064 -6.5224223 -1.3754885 9.564196 4.6464725 -2.4867828 4.511995 0.030451223 -9.026658 4.0360765 -3.1962845 -3.7668273 -0.6083628 -3.3715885 0.53212863 -0.8426485 -1.8319774 6.1668887 -1.9710826 -2.852458 -0.25785077 -1.0644783 3.8190598 2.4695344 1.197939 3.0422287 0.87669206 2.8413596 0.78948104 -0.99385935 0.21341544 2.6963375 -0.31709218 -5.5643067 2.9473014 -3.0365326 6.0142126 -3.6310446 1.0967077 4.0421915 4.5003276 -0.9222217 3.4168239 3.5344234 -0.98692346 0.47035024 -3.940824 -4.986366 -3.5135632 -0.2928493 -1.7019318 -1.2515327 -2.3386626 1.7119727 -0.8841379 0.30682597 0.910689 1.5479429 0.86642283 2.4132926 0.7400981 -1.4471416 -0.007899836 1.5525546 -2.0677779 -2.4525995 -5.150051 8.869389 4.881141 5.978723 0.29759395 -3.9428873 1.4433856 -0.268392 0.40434247 0.045980074 -0.5124605 -1.2954811 6.731498 -2.2236385 -1.7680585 -5.0185704 -0.13202988 0.096655175 1.8087671 0.39191848 0.57346934 0.69336313 -2.1806877 -0.19429393 -2.9752588 -5.6177917 -4.4094176 -2.1538174 2.9147716 2.1926062 1.3678259 -5.10469 2.8370323 -0.6531289 -3.5205123 -1.0697184 -3.6629844 -0.43188173 6.0585685 -3.1139681 0.95359266 -0.59999114 1.9772756 5.472321 3.7420526 -0.059858132 -3.590977 -1.7390627 6.0440493 -5.971682 3.841223 3.8720684 -3.1169527 2.3411634 3.3142638 1.6225092 -4.9182396 2.9599588 7.222502 3.071395 -1.6491929 -3.583349 0.033548012 5.957784 -2.4238815 -2.0957444 -1.1934459 4.9243364 7.788416 -3.787294 0.27453727 1.0915849 -5.305514 -0.8461054 6.290378 -2.1082196 -9.450383 2.0954025 -2.210987 0.48809302 3.428531 0.42242122 1.0027112 -6.4643307 -1.6596684 0.24414313 -1.7685673 -3.8844013 7.60259 -2.0436583 7.3494973 4.724102 -3.4437478 -2.8276641 1.0346494 1.5175587 4.6052303 -1.5320784 1.3132025 -1.6164521 3.6639519 0.4287098 -3.1135414 1.5408142 4.1748586 -0.95140696 -5.359 -2.1437206 1.7264771 -0.49025935 -4.7982016 2.816062 -0.17248392 -0.28750184 4.5189676 -2.9051232 -0.27921236 0.30002835 -3.7023554 -1.9515276 3.2436287 -0.8097036 -2.5621307 -1.5104083 0.09361774 -5.6988873 0.6854078 3.3011885 -0.1525764 0.6639441 -1.0277573 -1.1235034 3.9580426 1.7903972 -2.4827533 3.9650002 0.64824146 -0.21188404 3.1875799 2.2317066 -0.64862484 3.7195022 -2.440716 -2.3147037 1.5933454 -7.2065945 -4.744546 -4.0124445 -4.441144 -0.50373906 7.319169 -2.1115859 2.0240746 -3.4009495 2.948986 7.5084643 2.7973053 -1.8306073 -3.2748208 -0.8869812 -1.2982284 1.568627 -0.41603577 -2.0754764 1.5047696 -5.0196905 -4.375795 -0.5214946 0.75109315 -1.1933936 3.4945245 0.5709217 -4.285392 0.49781924 0.8849997 3.364133 4.404412 -1.2881638 -3.3563993 -0.18555942 2.0053 -2.8604739 0.7398208 -6.8263216 -0.37478346 -2.9605193 -2.9520373 5.6923375 -5.2666903 -0.065556236 -3.9262812 -0.21183239 0.03978055 4.835798 3.0172513 -3.0160747 0.3922174 6.286395 9.289756 -1.7070847 3.2394063 4.383538 1.2769735 -0.57892555 -7.7601824 -5.071714 -4.44973 6.5544024 3.0969532 -2.767959 2.7849832 -0.0028610826 5.813112 0.98795295 0.78476703 1.4935532 6.42126 -2.266873 2.1804593 -2.716948 0.33629793 -0.41912308 0.19660504 4.315799	5-methoxypsoralen is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It derives from a psoralen.
23677973	-0.14500803 2.9731143 -0.7453442 -2.9652586 -1.692399 -3.734487 -1.249085 3.0902004 -2.8000755 1.6162355 3.3291044 -2.1431468 1.4456084 -0.97426075 1.4171399 -3.6511307 0.27272153 -0.1575725 -4.5235386 3.2088692 -4.901691 -2.6845558 -1.5108794 -5.3022604 -0.8747898 0.7066975 1.4124992 2.9446476 -0.6399114 -5.51756 -2.6234996 -3.1793454 1.7377563 3.2560644 0.94385624 2.9517157 2.5667832 2.6378596 1.303203 4.3575997 -3.6314466 0.09194887 1.6343383 -1.1934385 -3.432657 0.15668884 3.6219501 -1.9115835 -2.6598074 1.2163326 6.039502 0.67692745 1.986582 3.5110102 1.1460882 -0.6142058 0.49122128 -3.1300166 -2.6825645 0.019830525 0.61191374 0.2241896 0.5644304 0.94758254 -1.8122002 2.9521275 1.0324131 0.14660507 -0.017506905 0.5581778 0.73415625 3.1977904 -3.727179 0.08586608 -2.814751 -0.08763426 -2.9729586 1.0938283 1.6859902 3.6676228 -1.0374737 -4.288863 -0.3181078 1.8577015 -0.033650428 -2.3762405 -0.9659887 0.15786538 2.4945786 0.046574235 -0.63145334 -2.644157 -0.57793367 1.9384427 -0.31418917 0.8515383 2.1493597 -2.310741 -3.6390247 -0.53530675 0.48151183 -1.1872363 -3.0236883 -2.465564 0.88724154 -0.9714603 -0.37144417 -2.646058 0.36304015 2.0266967 -1.8710784 -1.5361367 -2.9121394 -0.33752275 1.9736716 -0.69418967 2.2973347 0.08843768 0.20814604 3.1958694 1.4254587 -2.2901974 -2.5057764 -1.0011468 2.1208386 -3.6526804 2.9828224 4.2304373 0.5235375 0.65045965 4.7070622 -0.75466496 -4.4331875 1.7850232 2.9324877 0.8008588 -0.6539738 -3.9042683 3.5757675 1.5726867 -0.09500428 -0.38527858 0.13773462 3.7781298 6.0751457 -4.336847 -1.2163448 2.3464496 -1.7443442 0.5095766 4.6475587 -2.6295748 -5.3571014 0.643549 -1.0320349 -0.17369518 3.7497175 0.17423068 0.21260554 -3.6274016 -3.1928575 -0.3405538 -2.2151165 -0.9983033 2.4119384 -5.181159 6.423216 2.795679 -4.092541 -0.32531005 -1.4249375 -1.4749677 3.1423683 0.7869518 3.0260744 -1.9310955 3.1450002 1.6944563 -2.6519432 -2.6018405 5.7818484 -0.54905605 -3.0057638 1.0906729 1.1154058 1.1355276 -4.8849697 2.2912054 -0.30466124 1.6315222 4.4472384 1.5321686 0.07580571 -1.3237432 -3.7612302 -0.47256267 3.5335665 1.2255987 0.3797782 -1.2580231 -2.0305765 -4.35406 1.6478075 3.944815 -0.9841193 -0.6775198 1.9783479 -0.09438047 3.273447 3.2264462 -0.67494667 3.311955 1.158664 -0.11126596 5.2751327 0.13539545 -4.617855 0.51137376 0.8279689 0.963625 2.4548993 -2.4513497 -3.5211844 0.1641041 -5.355467 0.5762687 2.9356513 -0.31804556 -1.4951018 -0.77039504 0.5239196 4.7392154 -1.585633 -0.847859 0.5460674 0.29306477 -0.4201895 0.0419154 1.1496418 0.68497264 2.459837 -2.6918442 -3.165294 0.5675027 -0.27542478 -3.0350165 2.1032095 0.70055515 -4.435827 1.21152 4.0746803 2.9329207 2.8182595 0.9623532 -2.868561 0.555854 3.1566277 -2.3159642 1.0474036 -3.781064 0.5347134 -2.5131505 -2.1193588 0.87156236 -2.6911373 -0.66843396 -0.69350994 0.97027624 2.9559026 0.60985845 -0.1735822 0.807605 3.9185336 6.0744424 5.1668763 -3.817408 2.071728 2.5465345 -1.497172 -0.994725 -3.4813802 -3.1897662 -2.5954196 2.1920514 4.0809073 -1.4687532 1.3910799 -0.09044376 1.935999 -1.2735183 5.5255456 -0.37447163 3.7597084 -2.1621735 0.90323484 -3.3672864 1.1074965 0.92992103 2.6427126 2.06501	Sodium 2-((125)I)iodohippurate is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.
70678622	4.095774 19.97486 8.207733 -15.542198 4.078075 -32.095547 -3.7397633 11.808942 -0.0051888824 8.911961 12.464113 -24.781694 -8.693193 3.254725 0.30109292 -8.531679 -1.2492733 1.7735963 -41.732067 10.4916935 -21.642496 -23.366112 -9.587607 -30.198202 -16.103539 19.82629 4.6125717 20.172161 -10.163586 -17.492392 4.1050024 -11.269747 -0.38532382 20.868729 29.986052 12.638677 -13.783539 34.954144 -6.3491397 15.792702 -18.150923 -15.539233 -5.4774632 -5.1083865 -23.262365 1.4646306 -4.9303293 13.340428 -4.0388145 31.292368 23.437222 5.6168275 19.504656 11.039624 25.991814 -13.408253 2.7412088 7.7978134 -4.5336747 -8.705282 0.845866 -30.353922 8.134808 30.23502 5.750089 1.058832 4.064258 1.0936363 1.6638284 -9.875762 0.19888061 3.1637516 -18.475292 15.932335 -5.174293 -2.9369926 -17.58704 19.686647 1.9646189 6.300897 -21.864191 -13.222584 -2.728944 15.465196 8.388826 -5.726912 19.549871 11.074023 31.74985 -12.059222 3.817152 7.2284107 8.861049 -0.52433324 1.6731267 -1.3352493 11.446182 2.985703 9.208586 12.950858 21.057772 11.101721 -22.85748 -4.6404376 -6.0939302 8.328504 0.13845052 9.8440075 8.134076 21.002249 -17.691395 11.531325 -11.913237 -4.186834 18.544891 -10.976074 -8.349839 12.272485 22.972317 25.239939 31.135513 11.27624 -30.395243 -3.5373354 11.783497 -42.71285 28.365316 31.638058 -10.161293 18.863749 22.929106 -6.2704644 -19.091234 21.664795 34.475124 -3.282224 13.47117 0.4268353 40.3696 7.6447806 -19.880205 0.86693716 4.9561486 13.658311 42.665085 -35.211536 -14.901086 34.397873 -25.942112 4.837143 16.354338 4.152763 -24.209532 8.985683 -8.699076 12.92085 29.569832 29.48743 43.725464 -5.817965 -32.90543 5.9156814 -19.672768 -15.6806755 19.667734 0.045061335 39.46046 20.071968 -17.961533 13.925605 14.241066 30.907469 4.8857794 -3.2730887 -8.804251 -0.20528115 39.551605 23.928455 -26.032011 -29.943382 -8.547999 4.022237 -19.843498 4.1847143 15.180634 4.3078413 2.6065028 -6.9394298 15.646632 17.09551 10.8465605 31.016048 -3.27751 2.0191126 -0.38650665 10.522361 3.352808 14.203612 7.961331 2.34575 -11.896985 -2.1295366 13.391442 18.00281 11.801154 -13.821728 -1.7069302 2.72777 4.0282125 10.353263 -1.4449098 -5.084955 1.8784512 -16.382961 -6.81301 7.898104 -17.09274 0.17794687 23.705643 -14.2631035 -9.69205 6.5379386 -7.6956096 17.011177 -37.597286 -7.3466296 -18.793184 2.6138248 -10.071802 19.73654 0.4918142 7.443526 -9.838282 -4.7789617 1.7335465 -2.29646 31.496498 0.16167966 -19.205576 -2.902215 -4.485137 -8.309555 6.263343 -7.651885 20.485706 9.598548 2.7741256 -12.104059 -9.001265 12.289011 15.265819 1.937399 -6.794369 13.690261 8.429223 2.757626 10.200085 -27.79718 -18.09317 -0.6262916 -1.2649574 -15.31217 1.4927882 -9.193335 13.951352 -2.581487 8.960985 -8.084925 24.71667 -10.096841 -6.839969 -6.2965198 -0.22550848 1.7100832 20.279652 35.38257 -9.609992 -18.228436 19.716724 -1.3125424 -5.283999 -7.177957 -5.7080483 -3.29781 29.70428 -0.6524377 -3.4521382 -5.10322 22.324072 13.198238 19.558992 -0.57304037 29.435999 -7.019203 8.383151 -28.914198 4.6032157 -2.6852396 17.51064 14.274137	Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0).
23996	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Hydrogen astatide is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.
25201802	1.0854009 12.513937 2.4207017 -5.082534 3.7641819 -18.002357 -8.077566 8.695387 3.7349515 6.696819 8.316484 -11.905151 -3.2844896 10.409057 5.0557995 -4.482488 1.2558731 -2.073214 -20.019388 7.4586525 -12.4953785 -7.842962 -13.271132 -6.866137 -7.8034854 1.2711776 -1.9831198 7.9183645 -0.6443652 -10.860276 0.5575324 -1.0456645 3.226582 3.733136 10.759043 1.7545673 2.5497372 7.6867766 3.6409056 0.032364585 -9.3052635 1.5375332 -0.8644465 -3.0153198 -8.529503 -1.2395118 5.5111485 0.101551294 -1.6446266 7.006148 12.920983 -2.1443043 6.17369 6.086492 7.4481106 -3.5701637 -0.42489755 -3.8223064 -7.8848276 -4.0568833 0.7529481 -3.6696324 3.7326293 3.2929895 -5.3933597 2.7959468 1.6173803 1.3966901 0.67551994 1.6131321 0.015870959 3.656335 -9.80383 1.8388634 -3.508179 1.0600208 -9.837717 7.8329124 2.470403 6.5314856 -2.6787975 -6.8453703 1.1022112 4.261689 -1.0714012 -1.0120711 9.125853 3.0029657 7.2615166 -5.4667635 -2.607755 -5.784 0.9822339 -0.8362941 -3.8288405 -0.19026831 5.124499 -0.7042704 -4.444755 -1.4949875 2.0625167 0.79073703 -10.430074 -1.5349602 4.4030232 -1.8057534 4.5103006 -3.0642002 3.188773 8.302301 -7.6344543 -3.5403945 -4.601033 -3.648507 13.352655 -4.1095657 2.8065505 1.678291 11.345163 7.5633583 10.420244 -3.0387583 -17.006334 -0.735171 10.811952 -12.481519 17.794458 10.326262 -1.7019187 6.747165 6.901825 2.8485074 -12.200449 11.30132 17.773937 3.803364 2.6080387 -5.9190545 12.199305 9.38322 0.7893398 -2.481351 4.459935 9.341219 18.189865 -9.227538 -2.834158 13.535757 -13.765138 1.8995992 13.528158 -2.1879203 -18.503359 -0.06473096 -2.7801287 2.379543 12.798054 7.8715925 10.54559 -7.6531167 -6.7335773 -0.37688476 -12.619567 -6.730404 5.161222 -10.718486 23.537954 5.9028482 -5.979389 -2.223232 2.3365355 0.19272216 11.105339 -5.2012877 3.9804194 -4.6133757 9.144538 1.3637755 0.07982129 -1.6976796 3.2753403 0.31582513 -3.981078 -3.8158233 9.424212 -1.8476713 -3.9816098 -1.08593 -0.7045505 -2.6971128 14.86293 1.8871721 -0.24532261 -2.6329265 -7.254289 1.7756523 -1.0591145 -3.2363489 -1.632411 -2.6902192 -0.9795232 -8.740536 6.0746264 10.469337 3.416504 2.4263854 3.254841 -5.5072026 9.601508 8.746413 0.99220663 5.3292575 -0.5777016 7.555317 0.64463925 8.357934 -1.4133972 6.019691 2.6038246 -3.9073071 0.31246343 -15.8923025 -7.306784 1.625279 -9.883823 -6.5311084 1.3608731 -5.231229 2.0379403 -4.3252134 -1.1433587 9.651729 -0.23348722 -1.0676875 -0.9609063 1.1177206 7.702967 -1.5980006 -0.7567792 -2.0188875 2.3840482 -7.07689 -5.7522483 -1.7142177 5.961609 -2.3826582 2.2500606 -3.7544696 -4.11651 -1.6095737 6.245545 8.369338 4.58885 0.38445592 -1.5340067 7.1870933 1.7644929 -14.084562 -2.8279731 -4.851419 -3.5713878 -3.8863323 -1.5203851 4.1642537 -1.6564451 -2.7254145 0.4741339 3.8989115 2.5717509 2.1702657 1.2984908 3.8667192 7.0927215 3.3008814 18.336319 -0.29929322 6.0775666 -2.885431 -1.8886266 2.4385264 -0.5704651 -8.86984 -4.6664147 2.9385185 7.1754856 -8.256146 1.464367 -6.1072345 4.794105 -4.4077096 8.645641 0.84330934 10.113669 -6.0563097 1.9850423 -8.034299 -2.5612159 2.3742995 1.3121506 3.8960843	N-adenylyl-L-phenylalanate(2-) is a doubly-charged alpha-amino-acid anion arising from deprotonation of the carboxy and phosphate groups of N-adenylyl-L-phenylalanine; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a N-adenylyl-L-phenylalanine.
71581044	7.770767 22.645405 5.7428174 -11.275748 8.132035 -27.557005 -4.394812 19.441666 1.3167121 16.370335 19.035019 -19.53362 1.0667073 5.9581227 4.7724757 -11.023576 7.876971 4.4805365 -39.51455 13.60802 -21.89456 -20.616657 -18.542767 -26.393213 -17.771482 13.30172 5.1694736 25.065334 -11.555529 -18.179155 0.18086351 -4.1773076 3.213907 19.770533 24.650652 12.809046 0.4734613 29.777752 -1.2291735 9.235187 -13.370977 -6.37425 -5.4719257 -9.284354 -26.834547 0.843211 5.3803983 2.4184794 -3.4130862 14.549018 25.349691 2.9046788 17.017794 15.76735 21.210285 -11.019772 2.9458814 -1.7659074 -6.706448 -15.550063 3.2097 -20.273281 11.211848 26.166065 -0.66279906 -0.5125074 4.966035 1.0940796 8.857846 1.212195 1.6464546 6.0692444 -24.2733 13.666371 -1.866628 3.6311362 -19.358486 14.192127 7.5704327 7.4803114 -13.4082155 -10.8044815 -0.05565813 15.433229 3.73265 -2.9756973 13.542814 8.250739 25.087755 -16.006414 -2.3870447 3.7083702 13.579979 3.027093 -6.1168127 -2.1348267 15.498871 -3.29412 9.860477 8.584493 14.044122 12.10159 -16.17056 -2.7525237 -8.303903 1.9797611 2.4986057 0.38970447 11.331893 28.95035 -21.154594 0.44503736 -19.785795 -4.2127175 13.890688 -2.9569783 -4.671979 5.9578624 17.436865 21.61772 26.896006 1.28223 -28.227812 -1.2131828 14.932038 -34.315372 34.16805 23.735687 -4.273388 26.62721 22.271019 -5.640351 -20.999926 22.751034 32.689117 -2.3323581 11.274537 2.3851085 37.667248 17.247488 -6.398934 -4.1173334 5.0376997 20.718449 35.00529 -35.207664 -11.223229 34.211864 -30.660564 4.7863917 17.842869 -0.05961334 -29.191196 6.312883 -11.948598 9.057995 23.66382 28.318731 36.029903 -13.438311 -23.023813 3.8661513 -26.032707 -15.454496 14.929222 -10.144803 33.41271 19.993343 -19.43878 3.744516 9.57053 18.258913 11.961707 -4.939799 -0.24957442 -6.167129 35.233574 12.892805 -11.837731 -13.280321 3.1250894 -1.5110871 -10.756944 -1.0355469 21.880857 5.8747287 -4.681517 -4.449432 6.4824805 5.41891 17.372227 21.690105 1.8166342 -5.9711723 -5.227904 9.650892 4.7438536 2.2377346 1.996424 -0.7146071 -13.782908 -10.829107 15.214381 17.550322 4.3472323 -3.5363963 3.0515466 -3.8812685 12.170291 13.097484 0.70985687 4.648821 5.576263 -5.1340375 2.757894 10.202035 -10.846578 5.252847 19.528551 -4.7129183 -6.568082 -1.3113251 -13.02704 12.423022 -31.084372 -6.9401093 -10.563761 2.1322446 -3.7659614 3.6640317 0.85173666 13.673387 -11.45888 -9.2201 -0.32569265 2.4065676 26.738258 -4.4102345 -8.128093 -5.6069455 4.743952 -2.0514054 0.44641402 -6.7222137 13.536594 0.73792183 2.8070254 -10.615184 -7.4341545 6.250165 20.072422 7.2398243 3.707703 2.377295 -1.2311411 5.14114 10.548366 -25.94483 -11.328145 -7.32439 -1.6974009 -15.0575075 -5.744723 -5.9321213 10.447772 -3.478267 10.161352 -2.6731818 14.852005 -9.54344 -5.012883 2.8701537 14.298279 0.39647704 20.96048 15.560081 -7.2497582 -15.765822 5.569973 -1.8600491 -3.7058337 -5.2063622 -10.196971 -1.5444716 18.37994 -5.727236 1.9446448 -8.209646 14.750417 -0.2822997 20.549116 -2.6071694 18.66993 -5.7125626 5.9228644 -21.758816 3.513156 8.306792 9.577318 11.539209	(13Z)-3-oxodocosenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxodocosenoyl-CoA(4-).
125017	1.2817802 4.2602253 -2.3347988 -2.5311284 -0.72059363 -2.150731 -4.1216702 1.5182123 -5.9299755 4.740653 6.4563518 -5.848135 0.6439938 6.1603413 3.0790927 0.75988317 3.7475588 -0.107943244 -6.498575 3.6360648 -3.6743674 -2.6612568 -3.3506477 -3.360914 -1.2670007 1.5107932 -0.48397508 7.4754057 -0.006053254 -5.524312 2.2695827 -0.10734336 -1.5103254 4.201671 5.1980934 0.36773965 -0.47712126 4.1163607 -1.6777456 -0.62132275 -4.5257187 1.4080775 6.202893 -3.4680605 -0.4091842 0.029982902 4.0773606 -3.4822803 -2.1916606 3.2191575 4.798828 -1.9608732 0.7659618 -0.73562425 -1.4471048 3.2532895 -0.9440911 0.9704558 -2.690581 -0.38740605 -1.2109958 -2.287764 -0.13645373 7.3460236 -1.1636596 0.8513091 -0.7346881 -1.0410367 -0.7345674 -0.28999424 -1.7687135 1.5908725 -1.3280208 1.0648774 0.28638974 -1.6194308 -0.18659118 8.001342 5.1369357 5.2128696 -1.9278792 -1.9261311 -0.19092426 3.1520517 2.1546829 -3.6589952 3.3818018 -2.1243382 9.747437 -2.5210915 0.8905735 -3.8678167 -3.45952 1.6870914 -0.95864 4.6162777 -3.1320639 -0.3488357 -3.4020643 0.4414244 0.1331842 -6.439541 -4.5835576 -0.9308555 3.3699436 2.9993522 -3.5823135 -4.167347 -2.2712152 2.244796 -4.827492 -1.6480972 -1.9348327 -1.9597579 6.853104 -3.1064327 2.1587808 1.1979077 -0.44677582 5.2319407 0.13865027 2.5393414 -4.5790424 -0.49810874 5.859833 -7.1235824 4.5249825 5.0991416 0.22999336 3.0140362 3.9491088 1.20992 -10.276699 3.0011308 5.2984786 2.4703307 0.5935856 -2.2740507 3.4831955 1.2250594 -3.2913413 0.28872812 0.34046644 2.8585222 3.6839716 -4.732853 -1.5617038 3.1745076 -2.9955173 2.3068056 1.5698075 -2.7958758 -7.744396 3.3885438 -0.607895 -1.3807737 2.269041 0.4708731 1.6993066 -5.2029533 -0.71992517 -0.6355128 -6.1475296 -2.684666 -1.0309248 -2.310892 9.325829 5.094555 -0.87304115 -1.7069551 -1.0687904 1.2778686 3.858273 0.553956 0.4152935 -2.338025 1.7322637 1.4496368 -7.47794 0.18543497 2.5186174 -0.21541639 -6.7191796 0.86076826 4.5032535 -0.52243376 -2.8623123 2.3693266 -3.1669476 0.9773418 5.746727 1.9854045 2.3642771 -2.517933 -2.0529628 -0.77382076 4.109566 -0.9055675 -0.21344076 2.3824174 4.00947 -3.4656065 2.5952466 2.4298315 4.305618 0.86740184 1.3326765 0.14555995 1.7361966 4.1455255 0.59296286 1.3095212 0.39723063 -0.95250213 4.4496727 1.1724792 -0.8845716 0.53757286 -0.63509315 0.5079356 2.4534683 -5.5634103 -3.524878 -3.1145387 -4.2111154 -2.6780283 1.555671 -0.84755605 -1.0377672 1.4346648 0.34144932 3.3566587 1.7384099 -0.6734269 -0.2428826 3.4087007 -3.1269934 0.30119726 -0.7415815 -4.367554 -1.7824788 -2.1182935 -2.7560282 0.5201435 -3.8412037 -1.178347 0.57540625 1.8745211 -4.246773 0.93018687 2.7513092 3.0934262 3.0943985 2.864964 -2.2855434 1.387534 2.8332803 -4.4022765 1.1341906 -3.4343839 -2.9461262 1.0358747 -3.7819872 1.1543643 -4.316983 -1.0982938 0.5573919 -1.5872996 4.3785524 4.610079 0.3977536 -1.9232156 -2.456963 6.8870025 8.506563 -4.8273997 -1.6132151 1.75245 -1.1445147 -4.4729667 -8.456526 -6.881509 -4.8295574 4.68741 1.8594899 -4.089686 0.84754986 -1.7730367 5.410664 2.9378128 1.6305648 -0.22847809 5.895138 -0.4822231 -1.0490073 -7.4825025 1.8777492 0.37900457 2.0697172 3.4313962	O-desmethylvenlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.
46926245	-2.4162018 4.8512564 0.6176249 -0.83459187 -0.8987248 -17.924255 -0.041816924 2.236835 9.459622 5.6156955 2.311527 -4.5956726 -6.290425 4.91817 5.5193043 -4.7248273 2.1511977 -6.8616004 -18.530972 10.117919 -8.146613 -14.374783 -9.021316 -5.5745564 -5.726676 0.7939221 3.2894511 6.2023954 -1.5488564 -6.073175 -0.19107608 -4.514972 1.6128658 8.21629 11.107883 2.248218 -3.4311872 9.307819 0.91437376 1.3248359 -8.027647 4.849914 1.4860097 1.8038617 -2.5308623 -1.0026622 1.9603534 1.2050873 -4.345645 15.477875 9.624195 -1.6780916 10.868669 5.0036163 11.196018 1.4124321 -5.026666 6.2915196 -4.1974897 -1.5876118 6.171904 -5.9979644 -1.4565543 3.5491433 -7.5561833 1.9014639 5.6823215 4.595382 0.51832354 -4.4088416 3.182983 1.3201683 -8.79101 1.172722 -2.5838623 -6.8135524 -15.459721 9.410108 3.604719 5.9698405 -6.6743336 -7.436316 -3.9149663 2.6279097 4.372444 -3.8801184 2.9342732 3.8825924 7.9251113 -1.2261488 -1.3208708 1.2047818 -2.600688 5.31378 -3.2959816 -1.9960649 10.532715 -0.26443145 -2.2741256 -2.3269114 5.014008 -1.8939387 -12.802353 0.107295714 6.2515407 1.2348812 -2.2270975 -3.2230575 1.1151522 2.916227 -9.236148 4.0667048 1.3091418 -1.3836582 11.989877 -5.0936146 -0.863864 3.9996006 7.931289 8.881645 10.060458 -0.32872954 -9.620824 -7.0732813 7.5954714 -14.425237 15.436403 6.3763185 -7.9329824 6.7195086 3.356357 4.1287804 -10.789528 13.559032 16.15356 4.0288496 6.188592 -4.2253 13.128164 11.632993 -5.7228374 -1.1728934 0.67041016 3.1591687 19.297731 -6.758567 -4.9944816 12.250494 -7.333332 -0.04640831 7.2062073 0.4404414 -7.1308274 0.69725275 2.090288 3.1756413 14.68072 5.1034627 13.283994 -2.2870066 -14.901487 1.1896772 -8.055387 1.3417528 5.2176456 -5.2686815 20.268166 5.750368 -12.856691 -1.0032383 8.289751 8.820607 8.609684 -0.12409966 -1.8917949 0.5300764 12.204091 13.064207 -0.6362272 -1.8610514 -4.959929 5.05962 -9.514184 -0.23180671 0.92608225 -2.2607071 -1.0235229 -3.1130657 3.791745 1.0663552 7.1193824 5.9766383 3.4665883 6.813337 -1.5312101 2.529456 4.3763 1.2465364 0.8720581 1.1252121 -3.6899297 -6.7394996 5.6440053 12.838898 3.9285603 0.7572968 0.86323637 -0.33514258 2.2133553 8.352944 -0.66749746 -1.8912916 -5.5079064 -1.961795 -2.1331236 5.757547 -3.279875 -2.9293609 2.5485282 -5.104586 -2.5067406 -0.83436626 -5.164186 8.208448 -4.41477 -9.004298 -5.7356596 4.1813273 2.4597867 3.6417835 1.02048 5.9253206 2.2844372 0.7162194 -0.5444732 0.6255629 8.612922 -1.7026567 -10.6779175 -5.520892 -1.6973021 -2.763272 -2.1165948 -1.7707709 5.715446 0.47648135 4.5806303 -4.5946546 -3.9760025 -3.6490107 3.333772 4.9926558 -3.631932 5.010483 1.2261986 5.624339 1.6271785 -11.876355 -2.3009257 2.1138968 -3.3632727 -5.1223536 2.0102687 -1.8093953 -0.81116307 -4.120155 3.4808843 5.9541416 7.2287264 0.6761682 2.1850474 -0.49531072 2.4957597 6.566243 12.466997 7.42618 1.218656 -4.3717103 6.707179 3.859592 -3.9023814 -2.273046 0.8018571 3.3210552 11.182973 -9.64136 -1.7441281 -2.9691792 9.954987 3.3719337 8.476978 -6.4096103 15.060416 -2.2888076 2.1132317 -13.440522 -1.7747056 -3.842791 8.107095 5.3614936	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-) is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S.
21604112	7.56367 14.472575 3.4275703 -5.059713 -7.367325 -29.509666 -4.3624625 -3.4169881 22.022724 16.890299 10.035144 -15.347058 -18.359472 29.028244 12.734308 0.34046513 27.564512 -14.687476 -43.589176 22.899952 -12.59012 -36.959618 -27.546646 -3.9112604 -26.036316 7.5901575 0.039792676 29.043491 2.6746964 -15.954435 9.007203 0.92282754 1.3092904 19.631014 40.6586 -3.2093415 -8.277629 20.913744 -7.4335227 -1.2251863 -27.223751 11.469591 19.985712 -2.4043906 -5.6084704 -2.7290294 0.6046274 7.38191 -7.312209 33.9445 17.906603 -15.948403 18.098309 0.60028565 22.19922 15.938187 -6.6320095 27.53333 -6.974376 -1.8160294 16.906118 -22.203682 -5.183217 29.4456 -13.962499 -8.231693 8.073702 10.089881 2.570137 -17.635212 -9.353412 5.4842496 -23.055782 3.9497833 9.375489 -14.822661 -22.680895 33.128345 4.9723783 10.260026 -18.28306 -12.783673 -6.330173 14.607658 10.092163 -10.674714 14.830593 -5.363447 25.618612 -9.964552 5.4867425 -4.0874753 -8.050491 5.841434 -4.7266345 1.4038916 9.05026 7.6678324 -8.339176 -10.820868 15.077428 -17.36992 -24.850641 1.2810543 22.260923 16.150898 -11.107711 -13.806659 -3.548873 18.957958 -20.703812 17.476942 11.174495 -3.7724047 33.52018 -20.37325 -6.1717763 3.9762983 23.365955 21.46899 17.138842 11.620576 -21.210012 -9.085659 21.844093 -44.13236 32.21348 14.833483 -23.437164 19.788458 -2.4155607 6.0227275 -30.873854 22.76926 41.67307 14.625633 13.385278 -1.9392279 33.06845 29.288721 -19.242033 1.693918 7.8968034 10.253664 29.029959 -19.45448 -21.240448 27.905905 -21.442106 3.1426327 3.175732 3.8942983 -18.878126 7.941603 7.7459373 8.479923 31.748083 20.678862 36.444027 -12.063309 -30.403849 3.5469265 -18.003914 -3.7461448 -10.871292 -1.3838178 51.329834 13.1440325 -22.32729 -7.3225985 16.408766 23.666151 9.302219 -2.8858945 -8.35928 -1.5691735 12.746759 23.349483 -8.48714 1.7405641 -23.644606 8.430518 -25.46684 -0.43504578 9.898049 -4.3298945 -1.4019176 -9.885372 6.277905 -1.1397887 19.35209 13.865375 9.41653 0.86411685 7.7690015 11.069524 12.882327 -1.3426449 6.275915 6.5811954 5.7969112 4.6841083 15.676057 31.798168 13.230236 5.393516 5.9349995 -0.30538622 3.230818 19.59315 4.5499887 -6.796622 -22.73574 -16.06399 -2.4919314 12.909245 1.0202967 -4.407046 6.7701154 -3.956704 5.5680947 -10.62911 -8.264398 11.949335 -3.9789057 -27.723448 -17.341158 9.3994665 10.558389 14.00376 -0.4450729 3.8197706 10.857693 -2.6796927 -0.32144016 6.4015555 19.52762 0.21968749 -22.72626 -23.783941 -12.106501 -2.732318 -9.642052 2.4450605 4.099473 0.095324256 0.6295874 0.011942774 -9.103717 -13.0278845 5.804298 6.176051 -13.277591 9.18775 10.228469 24.373676 6.71404 -27.78877 -4.1392517 6.138458 -24.439266 -4.381354 -4.6136346 -1.5476493 -2.4379847 -14.210184 13.236955 4.288447 19.782343 -5.938284 2.712018 -0.62834555 -4.740202 16.30202 30.633131 17.207098 -5.030947 -6.279122 3.3936603 1.0042866 -12.49768 -10.857938 1.952112 1.8071796 10.740212 -21.259283 -25.743582 -7.4966097 28.56993 10.419917 12.238931 -11.142213 43.106613 4.7165194 -1.8506532 -38.172443 -1.8804877 -13.018328 14.5983515 13.727969	Salzmannianoside B is a triterpenoid saponin that is the tetrasaccharide derivative of hederagenin. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as an antifungal agent, a molluscicide and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a hydroxy monocarboxylic acid and a tetrasaccharide derivative. It derives from a hederagenin.
40488244	-1.4451582 3.5477433 -0.34115562 -0.5427755 -3.0466125 -6.410484 -0.22653516 0.69966686 2.3480864 1.1980138 0.5582278 -2.3089614 -1.881281 2.3207378 -0.79235584 -0.7476087 0.7530917 -1.0612376 -7.532329 2.83087 -3.4865718 -6.5199037 -3.2413092 -2.4671967 -3.078533 1.7261546 1.8475088 3.077853 0.40185326 -2.7487621 0.65947473 -3.6965446 1.6221236 3.721948 4.8817825 1.5006183 -0.81999105 1.9627787 -0.8445903 2.6611 -3.9317243 0.9563806 0.2175289 -0.25633585 -1.8653847 -0.9043149 0.6751671 1.3783027 -1.8521141 5.060489 4.4325023 -0.12057431 3.309511 1.606552 3.5015306 1.004645 -0.28391206 1.7902979 -0.9667789 0.02248703 1.2802955 -2.5033834 -0.14419797 2.0907922 -2.119013 0.42466745 3.993607 2.816787 0.44641602 -2.0990677 0.8055049 2.247365 -2.9751859 -0.292952 -0.348755 -2.1716328 -4.2556415 3.5114977 0.5614915 2.0571756 -2.5410466 -3.801368 0.07473356 0.46978736 1.7855705 -2.2748635 1.6634595 1.3009999 2.9446938 -0.87492996 -0.44300324 -0.8881528 -0.9311901 1.170181 -2.2019076 0.99757284 2.5331552 0.87173605 -1.4154012 -1.609828 2.6300519 -1.7272589 -5.137834 -1.7937537 3.2879047 -0.12243421 -0.98080915 1.0856216 -0.23235412 0.7476795 -2.1147947 -0.9797211 -0.32752797 -0.8883198 5.242618 -2.097084 -0.6804246 0.7663336 3.8100066 2.338825 2.630499 -0.5814107 -4.6141243 -2.5658271 1.7606143 -4.855379 5.4583883 4.3375196 -3.3167133 2.2366576 1.9610013 1.8418562 -4.6964297 3.1369197 7.7171693 1.3399259 2.3950663 -0.8745594 5.4212704 3.526176 -0.80674905 -0.6875477 -0.014353663 3.0983346 6.34278 -2.774861 -1.4978713 3.7728431 -2.3373525 -0.8396523 2.3498638 0.5965748 -6.022405 0.92700374 0.9067669 0.15818444 7.4183702 1.3030682 3.5048728 -2.377453 -5.4262934 1.3363518 -2.0769157 -1.7292856 1.6942986 -2.610974 8.541052 2.3400054 -3.9995198 -1.2611772 0.8546981 3.579442 3.1855202 -0.6240872 -1.087944 -0.62590057 3.8380153 4.6440954 -0.23337638 -0.2581096 -1.1742457 -0.6769928 -5.1086984 0.47113574 0.13084832 -1.8422458 0.43793875 -0.18834043 2.4213963 0.3138304 2.2999094 2.913709 1.8196614 1.5097396 -0.9889017 2.3374557 2.819991 0.96023744 0.09889239 -0.019105978 -1.7349763 -1.2003745 1.7448676 5.0687466 0.9970671 0.30409506 1.005373 -0.93739676 1.7744701 1.9712713 2.4320717 -0.60373783 -0.6402348 -0.7951466 0.2106531 1.9659567 -1.891437 -0.5510978 1.2734015 -1.3157741 0.48586974 -2.0870059 -2.1022987 3.57485 -3.37754 -3.1207023 -1.4191144 0.9009638 -1.0706847 0.32790366 0.8483089 1.632495 0.8222269 1.0372132 0.27116346 -1.5475897 3.0888941 -0.4604236 -2.3382516 -1.9501876 -1.2776536 -2.1983287 -3.1135545 -0.3831191 4.02696 -0.9862721 0.06443963 -0.08724961 -2.1868544 -1.6913807 4.277496 2.407104 -2.502579 4.164359 0.09143999 2.034517 2.3289146 -4.060702 -1.0370046 1.1129506 -1.0636268 -2.414465 0.35037053 0.14772329 -1.3117207 -0.07334307 2.2991858 0.49529585 3.3270812 -0.21802571 1.1115463 -0.33988193 0.22496659 1.9884896 4.840976 3.5226307 1.1272984 -1.2956257 0.37927154 1.0855391 -2.7146344 -0.9494091 -0.13683897 1.7777178 4.582318 -2.649472 -2.9065104 -0.5823698 4.084983 1.4270548 2.5134752 -2.6430202 6.5248284 -2.4572425 -0.38200855 -6.004842 0.15845755 -2.3409524 2.6995435 2.3340287	D-glucaro-1,4-lactone(1-) is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,4-lactone.
580944	0.31244543 3.7900355 -1.2798177 -3.4716697 -1.2432983 -2.8833978 -2.5284464 3.6072707 -0.38152057 0.7949827 1.8066311 -5.8385983 0.9855219 4.7381887 -0.6688886 -4.0748043 2.8393412 2.390489 -7.4299564 0.91578966 -2.3246655 -4.918544 -1.9654063 -6.367354 -0.9657895 1.8972809 0.6895947 6.2962136 -2.6196356 -4.288063 -0.12572007 -3.0184288 1.0278132 4.288055 2.7862544 5.069839 -0.5125667 5.647151 -0.7114555 2.8744907 -1.3532473 -2.7958767 1.28675 -3.6742256 -4.5819163 -1.1622199 0.68755937 -0.26493734 0.35545516 2.621344 3.9726071 2.1932797 3.1677084 5.2397375 0.6642736 -1.1514184 0.20773566 -3.3585052 0.692088 -1.1545093 -0.3109957 -4.598895 -1.3265667 4.9914327 1.3034865 1.343451 1.600212 1.7981272 1.0116037 1.0637139 1.386314 -1.6711723 -2.34554 0.5901279 -0.51471937 -1.239916 -2.702176 5.3234515 3.8463101 4.4900613 -1.7793593 -3.401873 2.2826552 4.117707 0.8277822 -0.62888837 1.1389201 0.935814 5.64078 -3.9316924 -0.91323805 2.4328902 2.048856 -1.3782732 -1.2169825 1.1667674 2.1328628 0.6019413 0.7216129 1.2230399 1.185254 -2.1544266 -5.760811 -1.7491286 -1.7589238 2.2725418 0.93361795 -0.13861871 1.0745571 2.4952433 -2.2819085 0.6101621 -4.3019505 -2.6258416 1.3182153 -0.40105027 1.1002741 0.8260618 3.2521653 6.1001096 4.7616987 0.61454844 -4.060166 -1.9080231 2.63368 -6.978098 5.0927076 3.513079 0.03949853 3.1591892 6.165105 -2.2478874 -4.4014554 1.3834586 7.516526 1.3207129 2.3927128 1.7795019 7.6763196 3.768818 -3.2269847 -0.47189823 -1.7759801 3.3640623 4.983553 -6.4616857 -3.2584968 3.8323555 -4.359708 -0.19091636 3.3122637 -1.4914106 -9.272769 1.2118336 -2.4995284 -0.03008306 4.8595843 3.764261 4.4703503 -2.6199913 -4.4832926 3.1848562 -2.3964787 -5.159801 3.3698814 -1.3098705 5.808575 3.996297 -3.0373158 1.2814232 0.8873943 3.8387291 3.0635877 -0.219816 -2.3937314 -0.11209585 6.6840067 3.0157495 -3.276085 -1.9018008 1.746127 -0.7898813 -5.0416164 -1.232607 2.6145544 0.6048037 -3.772013 3.264896 3.104997 2.6000762 3.2271433 5.4978065 -0.11797943 0.058044106 -1.1124419 0.0658021 2.209348 1.6772363 2.227683 -0.016130328 -4.1035366 -3.8517714 0.21676746 3.7549086 -0.8360186 -0.61038506 1.0546018 -1.9307181 2.6463373 0.8627062 -0.013478324 2.48618 3.8161042 -3.8635345 1.8353121 -0.84003794 -2.809524 -1.0968815 3.0314841 -0.80156696 -1.5539981 -0.06715897 -3.6705022 4.2522454 -7.683848 -0.51374155 1.0471758 -1.5511246 -1.4336114 -0.57184553 1.1257638 1.8546925 0.951053 -3.746765 0.7165569 -0.07939092 4.5086603 -0.2676298 -1.5141343 -0.44833976 -0.8285626 -3.212305 -3.4620028 -0.3912029 1.8965188 -1.8168247 3.0677795 0.10571648 -2.6597764 -0.1155832 5.4104905 1.9684777 -1.6464487 1.3082979 -0.6078282 -1.308167 5.877729 -2.8159978 -2.2265096 -4.5465145 1.29473 -5.3929687 -1.0062675 0.42956012 -0.5980338 1.5430776 1.6424906 -2.225688 2.134717 -0.33519676 -1.0647411 -0.89302427 2.9185846 5.284409 2.5663664 2.0798175 -1.0265007 0.88074106 0.41854215 -3.2173083 -6.8388524 -1.366874 -1.7160664 1.7042929 4.7410445 -0.57101375 -0.04029818 -0.4192491 6.12154 0.4411617 3.7715821 1.349704 5.760863 -1.4822325 1.6343746 -5.611795 4.0208025 -0.55091614 1.9179349 5.4386826	(4-hexyl-2,5-dioxo-2,5-dihydro-3-furanyl)acetic acid is a cyclic dicarboxylic anhydride that is furan-2,5-dione substituted by at position 3 by a carboxymethyl group and a hexyl group at position 4. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride, a member of furans and a dioxo monocarboxylic acid.
11966122	5.670892 20.399729 4.0251913 -5.575274 7.119772 -23.822365 -2.7496166 14.778951 5.5665035 12.815932 14.587724 -13.774629 -1.0341399 8.89395 5.625636 -8.134691 7.9772196 -1.2609863 -32.875828 14.190754 -19.258219 -17.571268 -18.56764 -15.442639 -15.790276 6.4190564 4.0289435 16.927374 -7.083079 -14.237531 -0.1646978 -0.044950753 3.7673748 16.047943 18.57474 7.448713 4.1148515 18.451014 0.7479419 3.1660278 -12.560857 1.4329218 -4.848984 -8.214622 -19.250347 -0.06870817 7.4656863 0.37488598 -1.7875508 10.115816 19.644753 -0.5150908 11.823311 11.381234 17.876135 -4.6969175 2.9978516 -1.1240966 -8.392324 -13.181892 4.490652 -12.336187 11.923556 16.84609 -5.2565136 -0.9487915 5.6768656 1.4203548 5.438402 4.4096494 0.53418064 7.7792478 -21.129583 8.903662 -0.4762286 2.6596353 -17.690336 9.359428 5.32399 6.1095905 -7.9745607 -9.446395 -0.94076544 9.329169 1.8497344 -2.5858893 12.306344 6.455121 16.079721 -10.444979 -4.4163413 -1.5149583 7.239996 4.0377846 -5.7817783 -0.2500609 14.727785 -2.5383244 6.4534364 2.757025 9.954619 8.772756 -11.814915 -1.7032689 -1.069308 -2.0979996 1.7210383 -0.085800305 6.9070034 21.81968 -17.552198 -4.394805 -11.878023 -2.8901196 13.280492 -2.6967955 -2.6316214 2.2457514 12.942882 13.036651 16.791313 -1.1217871 -25.060802 -0.64634484 10.945087 -20.986822 28.311491 14.49125 -3.642667 20.779696 13.106899 1.2399603 -18.144228 19.63583 26.964079 0.6227132 7.6877956 0.64155793 27.264803 16.899239 -1.5534912 -5.347745 4.281126 16.503712 27.266912 -22.694214 -7.2004395 25.882223 -23.904306 4.749633 16.109571 0.44903708 -24.054575 4.4502215 -7.8320045 5.630487 20.164543 20.888962 24.210032 -12.434705 -14.674543 0.91253155 -22.622828 -9.688591 8.64061 -11.250814 30.531397 11.735255 -15.922631 -2.1112835 7.214916 12.229083 12.394163 -6.1041155 1.2662615 -6.106431 24.73174 9.674199 -2.3969564 -4.1588964 1.666087 -2.7895346 -6.8262296 -1.3562968 16.043756 1.8150098 -1.8614697 -4.377043 2.501402 -1.7240733 15.467505 11.738166 3.6441836 -4.957849 -4.7669654 7.4738116 2.8807254 -3.1191711 -2.7018266 -2.0478153 -7.8486257 -10.602152 12.327956 16.224707 2.4919922 3.5626593 2.2988746 -3.4497004 11.619573 13.480016 4.2770844 4.7101965 0.58220494 3.2525663 1.5960872 12.492342 -6.202975 8.149003 12.695313 -1.4051011 -3.9011245 -8.524827 -8.336566 8.784369 -16.598288 -9.96392 -6.030418 2.071713 1.3775026 -2.3642046 -0.14299147 12.144962 -7.2641387 -5.674278 -0.8422985 2.4317575 17.953186 -3.7287226 -3.6891196 -5.1446934 5.9284515 0.5123478 -1.2065992 -4.7842345 11.991541 -2.7366147 1.7580912 -8.971297 -3.9099429 -1.3814662 14.378611 7.9264693 4.890291 0.6888711 -2.20645 8.052387 4.6217837 -20.174408 -5.6956453 -3.174199 -2.9245038 -9.454774 -5.0628657 -2.7736354 6.6827035 -3.696182 8.672897 2.2830684 9.162444 -6.561791 -0.022723272 5.611224 13.209647 -2.324927 21.791964 5.941576 -3.7659006 -13.006454 0.20933524 2.2661572 1.3426014 -6.181689 -7.665685 0.92519164 12.66256 -9.901253 0.1773544 -6.9517365 9.405134 -5.2778115 14.718019 -4.34165 15.59399 -6.037263 2.6578565 -17.997675 -2.3983603 8.3646345 6.804207 7.58986	Pentanoyl-CoA is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. It derives from a coenzyme A and a valeric acid. It is a conjugate acid of a pentanoyl-CoA(4-).
171360	4.6478133 3.713728 -0.6027827 -1.1449164 -2.4587157 -0.37138686 -3.1372087 -0.2076898 -0.38868082 6.1906643 6.175527 -5.5915976 -1.6985312 8.303147 1.2529805 -0.1690887 10.15563 -1.8980787 -5.075711 2.6999702 -2.342545 -5.569607 -5.6896253 0.18432535 -4.750527 1.7103126 -0.73446107 9.608364 0.015805066 -3.0796084 1.5265406 1.1041285 -1.8245412 3.5349972 7.663919 -1.5189157 -1.6278396 2.4075294 -2.165566 -0.4258714 -4.1543655 0.891277 8.472091 -2.7032065 -1.6204633 -1.4876734 0.46158543 -0.43467578 -0.8569877 2.9612234 3.129809 -3.362446 2.3766859 0.77160794 0.78899485 6.318834 -0.39853013 5.3406086 -0.82046926 -0.21189307 4.2464027 -3.971787 -2.4706728 7.858156 -1.1663646 -1.7608004 1.7972621 3.1118786 1.6085509 -2.992785 -2.887709 0.75472134 -3.7897801 -2.0265737 3.6863062 -2.9846268 0.43023205 7.4275966 2.5478303 2.5466764 -2.6525123 -0.9074539 -1.4131254 5.680687 2.4758005 -2.3478131 2.5099149 -3.9221022 8.372447 -3.1839712 2.4583585 -0.06428391 -3.065805 1.7066354 -1.222928 3.047108 -0.7875232 2.3778486 -3.2553945 -0.80539244 2.4305394 -7.413828 -4.4039583 1.3542105 2.7548776 4.2485538 -4.1617794 -4.7349443 -1.7032908 5.763588 -4.5001554 3.6384306 1.8708285 -1.1223352 4.558999 -4.5666013 -0.85334027 -3.3155081 4.3493147 5.9362097 1.30525 3.269465 -2.7186923 -1.4224135 5.092038 -6.697595 5.096989 0.10349098 -1.4102757 5.316791 0.1804831 0.09047957 -6.879351 1.7665501 5.6284018 2.8905997 2.9387078 3.0606055 6.8235393 5.1093335 -4.5545287 -0.74817955 1.552069 4.4244523 1.2097611 -3.7041776 -4.8997183 4.901231 -4.0512595 0.17821363 -4.3760285 -0.5927854 -5.551603 2.4724119 3.3401597 -1.7715161 3.069584 4.4137897 5.2440524 -3.5495076 -2.2016501 2.207977 -4.1762023 -3.3335218 -6.936377 0.7270855 5.7093587 1.7818043 -2.1519372 -2.3681917 -0.9228075 3.6540859 -0.15115324 -0.19624943 -2.4072878 -2.8876798 -1.593415 4.2986374 -0.8759099 1.6761315 -1.942244 2.9712982 -3.4167633 -0.11781686 4.524949 -1.3565077 -3.8037157 0.28956234 1.7408768 1.6032418 6.0894775 3.8887572 2.464125 -3.989026 0.53857315 1.4044653 4.579931 -1.3251753 1.5278652 2.7047868 2.6337266 0.80842566 4.1356206 6.1110754 1.1060945 0.934139 2.8510928 -0.6452259 1.2956903 4.007437 0.28855067 0.18497138 -3.6176453 -5.1832695 2.3928432 0.53501093 0.40838748 -3.5556827 1.3190295 1.9788187 4.103194 -2.041608 -3.0077543 -0.16103145 -1.5413108 -5.281885 -2.503439 0.15450633 -0.19657388 4.2636623 -1.7579396 -0.74585116 2.8946009 -2.9950974 1.1104788 2.5900314 3.8798919 -1.0610586 -1.6175059 -7.275139 -3.213736 -0.28492174 -3.357366 0.58749187 -4.6706944 -1.046969 0.14064196 3.7850995 -2.0326254 -2.2335746 1.5424572 2.3258502 -1.9531133 0.60223675 1.4650176 6.1098895 4.4731174 -4.3560224 0.7572112 -1.6002822 -6.395687 0.94596833 -4.0922837 -1.2503104 -4.249213 -3.016889 2.267743 -0.6377461 4.2208314 -1.1512645 -1.0174836 -0.27275237 -1.7721285 5.9564004 3.2800648 -0.85669935 -1.2232305 1.4302658 -1.6026018 -4.7366886 -7.9778376 -2.8807905 -1.5949187 -0.4959452 -0.51808333 -4.507543 -7.628808 -0.804285 6.7543416 2.6899698 2.5232525 -0.99358004 7.9129653 4.1917 -2.48578 -8.31356 1.3259513 -2.0693986 0.09106497 5.3406773	(+)-albicanol is a drimane-type sesquiterpenoid orginally isolated from the liverwort Diplophyllum albicans. It exhibits fish antifeedant, antifungal and antineoplastic activities. It has a role as an antifungal agent, a plant metabolite, an antineoplastic agent, a fungal metabolite, a mammalian metabolite, an antifeedant and a marine metabolite. It is a sesquiterpenoid, a primary alcohol, a homoallylic alcohol and a carbobicyclic compound. It derives from a hydride of a drimane.
94391	3.3818486 4.1157312 -2.3834708 -3.0021214 -4.2811832 -4.0871553 -4.1577163 -0.49076256 -1.536351 3.7450745 7.230308 -7.8797693 -0.3295809 8.642632 2.6372714 0.4596886 6.9112177 -1.1036336 -5.640633 4.618182 -4.5864196 -5.476984 -4.494952 -2.3625495 -3.4138303 1.0723646 -1.0262952 10.759377 -1.7184812 -5.161964 1.8035277 -0.5531882 -0.23932785 5.3738394 6.1473236 2.3736289 -0.18433803 2.5626242 -2.377374 1.0762691 -5.007144 3.1123996 8.615528 -4.3551407 -1.2298706 -1.9120193 4.590087 -2.292944 -2.456531 3.1682804 5.5961394 -2.490214 1.4704266 1.6136228 -0.20982766 5.252767 -0.40444463 3.5605304 -1.2608892 -0.4322962 2.4738202 -4.739851 -2.1531742 8.331916 -2.811492 -0.20388111 1.5467846 2.805671 0.09570878 -1.3113427 -2.0080407 2.5943599 -4.6251307 -2.570409 1.6928644 -3.6681433 -1.4589947 8.301824 5.4403973 6.865822 -1.0602276 -2.205428 -1.4850004 5.540599 2.4247699 -5.039435 0.37161106 -3.547735 10.302307 -2.8970082 1.3352408 -3.8391452 -4.3536396 2.69347 0.1266295 6.271028 -1.2487696 1.8363229 -6.973543 -0.7486212 0.06625655 -8.711509 -5.084147 0.16359484 2.9699025 2.7778008 -5.647423 -6.597425 -3.0438693 5.5511093 -4.575111 0.2955901 -0.10614459 -1.2369369 6.264213 -3.9719956 1.923949 0.17263955 2.6985672 6.840995 0.88576186 2.595124 -3.3516555 -1.3370429 7.5967727 -7.4854603 7.145955 4.721261 -1.2951761 4.1584907 2.7213128 1.5676465 -10.249543 1.2943573 6.2308555 3.460309 0.1689652 1.2568398 7.172351 5.058377 -5.423939 -0.28716615 0.33373734 3.12362 2.654787 -7.1751084 -5.89252 3.2394493 -2.4151802 1.315563 -2.1945279 -3.3931212 -8.084309 2.2669778 3.114174 -1.9324964 3.059811 2.1880703 2.935038 -4.497617 -1.6872319 0.34871054 -4.6647234 -3.4500403 -5.493269 -1.5553893 7.7957335 2.6968524 -3.0041738 -3.4810486 -0.9696729 2.766117 2.1952806 0.649632 -1.6822276 -2.503491 -0.03372459 4.3406854 -4.974779 0.48767182 0.9669035 1.5573704 -6.058648 0.44993332 4.448958 0.5777489 -5.122882 3.1389892 -0.71207577 2.2490752 7.1755824 2.5672529 3.6191437 -5.15135 -0.39646292 -1.2416011 6.044789 -0.7405621 1.3654637 0.7193893 2.5985994 -0.852348 4.0803175 6.0322123 2.0144296 3.2435079 3.7493653 -1.2274698 3.2908478 4.33109 -0.17709687 0.9315409 -3.083601 -1.8602135 4.409497 0.9503062 -0.7201474 -1.2830528 0.7943393 1.8965209 4.814517 -5.391588 -5.9959235 -1.8657401 -3.69108 -4.2052774 1.1125486 0.67271984 -0.14202914 3.048018 1.4692882 4.9448915 2.0438387 -3.7951882 1.7316983 2.204368 0.8796061 0.63081694 -1.2099814 -5.9897118 -3.216596 -2.101138 -4.180828 2.1597688 -4.7228646 -2.3098688 1.3619771 4.1898184 -4.244495 -2.3645022 2.6844563 3.8260548 1.3712075 0.073461756 -1.90837 4.0382347 4.140369 -2.6517622 2.2864516 -2.3391452 -5.205536 0.4582337 -4.950729 1.991904 -6.167907 -2.1593435 1.4531397 -0.7512 4.4602404 -0.0650321 1.4274311 -2.1779287 -2.2703285 9.88932 7.617602 -3.398756 -0.03555888 3.0348394 -2.7870018 -4.3789845 -9.809082 -4.5593047 -2.4845066 3.3533459 2.27896 -4.175964 -4.5552096 -0.031890675 6.7484384 1.5991462 4.159063 -0.6153117 9.246454 -0.89867294 -2.765434 -9.614549 -0.33484018 -2.306593 1.4339085 5.3808246	Dehydroabietic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.
5459839	0.4395314 7.30861 1.4026952 -0.9978653 -2.9961054 -6.306499 0.26611054 3.0019932 0.21172924 4.376648 5.380241 -3.4376774 -0.45726258 3.3280373 0.38473138 -0.6470084 4.2133207 -0.4486922 -10.758896 4.889334 -5.5770597 -5.732351 -3.6262875 -3.8641734 -6.0732436 0.902496 1.4645097 5.0452724 -2.2038174 -3.16942 -0.38646406 -0.99405867 0.97599673 4.565966 6.057859 4.492 1.9021701 3.707455 -1.5826098 1.0903702 -2.9609673 -0.44003937 -1.4588937 -3.1923835 -4.634086 1.7160475 3.515332 0.45487112 -2.2177496 2.8223486 5.240032 0.70422536 3.6977186 1.6521467 4.484857 1.4618206 0.18938603 1.6267623 -2.2569454 -4.1510897 1.6907084 -5.039019 4.8431444 6.6751995 -0.98360294 0.7206253 2.9485443 0.27136624 2.2550802 -0.050094 0.11698382 5.1130223 -4.9498925 2.5598538 -0.844195 1.0198075 -4.1161666 3.5092459 1.4661697 1.9120382 -2.2437344 -2.2915773 0.57953763 1.2937068 0.6700017 -2.3577068 4.8830047 2.752185 6.3325915 -0.72086596 -1.1685203 -2.5553224 1.4412631 0.4392937 -0.34546515 2.7756789 4.0066338 0.4424713 0.6606237 0.9037573 5.256564 2.5393066 -3.7041583 -3.1510131 -0.44052237 -2.157022 -2.457318 4.4946456 2.8771935 4.0110526 -4.4475417 -3.2647352 -2.84891 -1.3145169 2.4725296 -0.51729584 -3.400216 0.9525181 2.0434933 2.5986726 3.0269775 1.7202283 -7.65967 -0.46234086 0.64414763 -3.9058802 5.304775 6.0870824 -2.2816396 4.189444 2.4791915 1.0811204 -5.1802974 3.9217813 6.682095 -1.0168343 2.6929908 -0.008254375 8.71042 1.6091815 -2.6160076 0.05110868 0.8986868 4.8335576 8.008091 -8.144742 -2.3653142 6.8075213 -4.679502 1.9994322 3.5610175 -0.5628101 -7.5588093 1.9965096 -0.81162715 2.787588 4.871039 5.9302387 6.6573696 -2.093501 -3.0376189 1.6822406 -4.8296824 -2.0581172 1.3436261 -1.0732031 8.856875 1.7211363 -3.4278307 0.20643474 2.0884657 6.7580566 3.3207362 -2.276274 -1.8457949 -1.0318748 8.988109 4.8075557 -0.8883786 -1.9331557 -1.0280792 -2.3839788 -4.198175 1.2416615 3.3252347 0.34832093 1.4375224 -0.2317605 1.7433336 0.28944623 3.2883368 5.2446837 2.5568588 -2.1454723 1.7614843 4.7018843 3.7280178 -0.3075847 -1.8295001 -0.20626134 -2.1047513 -0.49820995 4.90023 3.1792345 2.4590256 1.0967811 -1.3303134 -0.12410977 2.7149205 3.4507766 3.6692762 0.9937116 -0.34882194 0.17275426 -0.33766425 2.1565309 -2.4019475 2.9609294 6.096508 -0.3618592 -1.596431 -1.4600359 -0.26215473 3.335939 -4.732352 -3.1757898 -2.4945602 2.7349982 -1.1702632 1.1706797 0.8713697 4.0698647 -0.74512696 0.88652515 0.35528222 -2.2085602 3.035511 -0.57989323 -3.884153 -2.8582385 -0.17998943 -0.19107021 0.71209955 -2.340398 5.6885448 1.3089507 -3.232344 -1.21939 -1.2632549 1.1520742 3.307367 2.9557347 1.7776158 2.6739216 -0.3891508 -0.8618088 1.1443236 -4.7019405 -1.5580031 2.194117 -0.3285879 -1.5252048 -0.44188923 -1.2017549 1.732081 -1.0711404 4.1064053 -1.5275099 3.4213817 -2.967607 0.8690798 0.9401112 -0.62551224 -2.9786124 7.0607085 5.4314013 -2.1105118 -4.1352997 0.27405673 0.56919193 -0.8967968 -0.7885537 -4.3023815 0.7453612 5.53972 -3.7075958 -1.2257812 -0.39618957 4.357264 1.6460242 3.2392716 -2.926818 5.7296233 -4.5117526 -0.3715703 -4.632401 -3.081692 3.1093256 4.0413055 2.3905997	D-hamamelose 2(1)-(dihydrogen phosphate) is the 2(1)-phospho derivative of D-hamamelose. It derives from a D-hamamelose. It is a conjugate acid of a D-hamamelose 2(1)-phosphate(2-).
56927678	5.866226 11.7805605 -1.8976349 -0.07368769 1.6146996 -14.032379 0.24757576 9.008857 11.419304 4.5999603 6.5887947 -6.8740535 -5.005167 15.601801 2.6098676 -3.4267366 6.6480875 -2.0377629 -24.389786 11.456552 -8.5908785 -14.37591 -12.571914 -2.7478049 -9.645715 1.7770125 -1.8840712 10.988406 -1.7967743 -11.126466 0.9979881 -1.2552866 1.2209071 10.281611 17.657427 1.3408859 0.77749586 11.908264 -5.4250016 -5.394761 -9.034769 4.65276 1.4593303 -6.9141574 -7.789917 0.67861855 4.0038657 0.80184317 1.5988792 7.003688 11.924756 -9.07109 9.911289 2.771773 11.391897 -4.006822 -5.2578845 -1.269342 -10.82673 -2.885889 3.723042 -2.3899627 3.1295023 11.320199 -4.369907 0.20183 2.6477323 4.5988736 4.5144706 -4.816854 0.7397097 4.052122 -12.681395 4.0161624 0.26951727 -2.199931 -14.951628 9.121358 5.643263 6.5694065 -6.784173 -7.853025 1.6428355 4.389113 -2.5288959 -3.3832443 12.854182 2.1210804 9.479671 -7.1943555 -3.1831958 2.47485 1.8161683 -0.20284958 -7.950641 2.2866 8.32136 -0.12298226 5.744446 -3.081809 6.3686786 -1.3056026 -12.903827 -0.63357264 6.7489853 1.9876919 1.4661069 -6.88709 -0.1302922 10.249108 -10.597358 -1.2615719 -0.13059428 -1.9706422 15.678895 -3.0999286 0.343711 -0.76503754 9.824937 6.139442 11.106401 1.2382209 -16.865593 -1.2543336 8.29485 -19.6046 18.176386 6.863261 -3.9907472 12.542042 5.8920865 1.2579371 -16.58356 13.610385 20.591026 3.0043013 14.217815 2.0802054 12.97308 15.551865 -0.82512355 -3.496284 -1.1769111 4.7483416 17.481464 -3.5596824 -2.704692 19.583626 -14.101917 1.2346778 9.205923 4.067074 -20.09675 -2.2594495 -1.5605885 2.6456873 15.500948 11.191525 11.505011 -7.058838 -11.35773 1.4591417 -18.028744 -1.6306949 3.7788506 -8.139367 20.881924 9.360185 -13.762313 -2.5455623 8.309263 10.044058 7.568358 -3.5338502 -2.6995463 -4.2309566 13.12293 9.019757 5.415633 3.7741768 -6.5611954 3.5849128 -5.773156 -2.133606 2.565882 -6.5497317 -0.37673807 -2.5505736 2.305645 -2.6546884 6.9851604 7.626915 0.5931682 2.6106384 -3.2680106 4.7839546 1.5554218 -3.964085 -4.165915 4.123617 -3.0618205 -6.3198113 6.7655544 11.59376 8.076827 4.1947713 -0.13521749 -2.6607819 4.1432137 9.025972 3.3555493 -0.50387347 -4.8601036 0.661267 -4.2856584 5.797911 2.8721251 5.189932 3.2776833 -3.7405407 -4.168619 -9.286732 -3.4193318 4.1796937 -6.3031635 -11.861387 -7.1942 -4.3700085 3.0843287 -2.2934875 2.0397673 4.7830014 2.947618 1.802675 -3.6267457 -0.82527864 10.87776 -2.7304006 -5.97781 -5.273928 1.5815718 -5.3777575 -4.2810707 -3.11047 5.7043424 -1.3613446 2.8052263 -1.1226826 -0.696279 -3.9999952 6.1602073 5.2342772 0.9335586 4.284971 3.137019 8.737604 1.2813747 -14.382254 -3.7635372 0.48547214 -2.9739556 -0.3187408 -4.1099153 -2.7347558 0.26058438 -3.7252789 1.7812532 -0.39685708 5.3315897 -0.20627779 2.1880908 0.03396655 4.760282 -3.636837 13.84388 4.5716505 2.190594 -8.295195 0.8153608 1.7018944 1.1255141 -9.880701 -5.5819173 2.145766 5.347449 -12.0552 -4.364753 -6.087177 8.673608 1.0067108 0.2088065 -6.0494876 16.994375 -6.8591824 1.1678586 -12.622791 -5.0581675 2.1865861 3.5087857 6.8215675	DTDP-alpha-D-desosamine(1-) is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-desosamine.
6326971	0.5555041 -0.2919025 -1.2105255 1.502188 -3.0714753 3.4156585 2.2856774 -0.07698474 -0.76166904 1.1066444 -0.28233922 0.0011333898 1.5067385 -0.050660312 0.58945966 -1.8054962 0.75913143 -0.80373836 0.9624425 0.6201911 -0.9126215 0.77418387 -1.1087636 -0.078089 -1.2841977 1.0867643 -1.0720229 0.88903093 0.03175983 -1.6236808 -2.3008208 0.22023399 0.92853916 0.65560454 1.0976932 -0.990082 0.8491981 0.7563051 1.1126767 1.1316605 -0.29883605 -1.5490271 0.6056822 -0.49692026 -0.53232414 1.204067 1.440445 -2.0855021 -1.729515 -1.9743806 0.6276878 -0.93784666 0.1432242 1.2385157 0.92006856 1.7743031 -0.64945596 -0.89524984 -0.023443323 0.28463954 1.1924272 -0.44413787 -0.30648708 1.7302177 -0.73522294 0.92787874 -0.23546463 0.8900546 0.46414676 -0.5606045 0.23267269 0.9665623 -2.3794336 -1.3120587 -0.10248441 -0.13907301 -0.33265755 1.0193774 1.1395351 0.33594173 -0.11488564 -0.46699107 0.08873646 1.658235 -0.4025768 -0.91249067 0.017627008 -0.3019725 0.97212976 -0.1839555 -0.6922457 -0.7420433 0.503631 -0.63060105 -1.5443656 1.063927 0.91511023 -2.1314392 -0.074779265 0.44111454 1.9498098 -1.9136986 -1.1384927 -0.7596942 -0.060805857 -0.59952414 1.3550315 1.0728062 0.36503816 0.9502161 0.3917464 2.5025725 -0.9500276 -0.62327486 -1.1168969 0.9951148 -0.13476437 -1.7346274 -0.13360256 1.2885339 -1.0119302 0.10084276 -0.50418544 0.5857202 -1.3595065 -0.5554799 -0.13634527 -0.09941229 0.10945913 0.39652774 0.8682839 -2.114286 -1.4823226 -0.6125169 0.4311208 -1.1394957 1.1360419 -0.7167005 1.314428 -0.98928285 -0.39662838 1.6723439 -0.23657618 1.1988146 -0.018036455 -0.49649715 -1.3202503 1.1008434 0.7122161 0.20264441 -0.7457572 -1.1584148 -1.3812166 0.60047305 -1.3281579 0.34484673 0.7659577 1.7078216 -1.070589 -0.15019117 0.51372457 0.28359255 -0.89209706 1.3881967 -0.16646045 -1.4275477 0.63060755 1.3121432 0.5920199 0.9377102 -0.8676573 -1.2163537 -0.15363048 0.82707876 0.40762645 0.18540455 0.9545949 0.5504639 0.8511827 0.18139009 0.55994904 -0.90833145 0.17039964 -1.4628937 -0.10981764 0.49156106 -2.9022622 1.9369793 0.9830121 0.38745046 1.7628214 2.5030417 -0.3031085 -0.34423274 0.57139677 1.2536378 2.3294652 -0.19969693 1.3869421 0.53469354 -0.5437814 -0.4676427 1.6464405 1.4199883 -0.16221595 -1.4342144 0.40627593 -1.3845077 -0.5788063 0.9953423 0.061916016 1.8021302 1.6748658 -0.38633978 3.4143894 -0.7565649 -1.0226151 1.1352098 0.73315144 2.3700397 1.7252076 -1.6423162 0.47956407 0.1587694 -2.970915 -0.62553126 0.49036443 -0.85627836 0.9761144 0.30395204 1.6032784 1.5465562 0.73514235 -0.04459697 1.3334457 -0.02711378 -0.74029714 1.2278067 0.67775553 0.09572828 1.6094236 -2.362945 -1.8900018 0.5605104 -1.589473 -1.5552201 1.0589447 0.002062723 -2.5835686 -1.6452966 0.3924954 0.4734397 2.5001516 2.2479317 0.4006161 0.62661237 1.0088876 -0.8641288 0.42668164 -1.9363756 0.009562492 0.012912303 -0.7200386 -0.049046237 -0.55917865 -0.6013091 0.74748003 -1.4015175 1.5820342 0.31095728 -2.0234022 1.3912681 1.840737 1.0310515 0.6444378 -2.0352063 0.50835246 1.2826393 -1.6112248 -2.321891 -0.8152298 -0.1624417 -2.0909073 0.17123285 1.4866424 -2.1064737 -1.6806545 1.635741 -0.23325035 0.45132488 1.6694376 -1.4007307 0.18941572 -0.5385349 0.5472168 0.23755738 -0.023016937 1.1204102 1.8402476 -0.85597795	Tetra-mu3-sulfido-tetrairon is an Fe4S4 iron-sulfur cluster in which each sulfur is attached to three of the iron atoms. It has a role as a cofactor.
45266504	-2.4502423 5.3203664 1.0038402 -4.3072853 1.2510206 -5.88749 -8.7124405 2.0336442 -4.2936068 2.8413157 9.273001 -8.779421 1.6013421 10.800648 6.3523726 -1.6794711 1.653716 1.5507829 -11.771285 5.873228 -5.049686 -2.968959 -0.239135 -8.771949 -2.00611 2.2218661 -1.4990597 10.376804 -4.2640924 -4.0200796 2.4792352 -3.2264156 2.1202476 4.2484164 0.3344425 5.2071953 1.5205255 4.808476 -1.4937953 -0.98142564 -3.588429 1.0053384 -0.37875593 -6.693726 0.68714625 -5.4480505 8.031738 -5.197275 1.279387 5.991047 7.5639753 -0.92018855 4.834725 2.8272228 0.6931881 -0.55894375 -2.2357082 -2.688791 -5.0139437 -1.5504375 -2.9077072 -3.498547 -1.9019396 5.6292324 2.943743 -1.8017558 0.03738817 -2.980762 1.0583448 4.1702847 1.6690089 1.3716366 -2.0579162 3.1067972 -3.1430576 -1.1858377 -5.4153104 8.517595 7.382757 8.76548 0.009851739 -3.0771074 1.6904578 -0.23416457 0.022691041 -3.542163 0.4860719 -2.3035033 12.638605 -1.102541 -2.5933595 -5.476248 1.8953972 -1.1643796 3.9421914 3.2547476 1.6725975 0.63914984 -2.6968808 0.9073485 0.518156 -5.0215483 -6.766324 -3.942274 1.6248679 2.78641 0.44962728 -6.591385 3.3617074 3.2198052 -3.214719 -4.3897614 -7.19306 -0.84080315 7.674254 -2.514613 2.9032786 0.54043525 0.60101366 4.2721114 5.3084655 0.16594209 -4.924631 -0.648965 7.906519 -11.278576 6.961646 6.7312155 -2.3360212 2.2681584 6.3728223 0.012009991 -7.7478237 2.5366013 7.4988303 3.8276162 -1.9245343 -1.8539662 5.1845484 4.0029535 -6.6118803 -0.8832406 -2.0207207 2.5905297 10.78893 -11.560893 -0.5086715 2.018412 -6.7611923 4.4956937 8.075514 -3.6349144 -13.590251 2.171822 -2.3534544 3.8084056 6.286206 2.3033059 4.5774765 -6.5150647 -4.9823947 0.04854142 -3.6560256 -4.4167747 10.516359 -2.197544 8.883294 6.4602404 -3.5722232 -1.1860418 2.636673 2.205549 4.8217297 -1.8377227 2.8276098 -3.159529 6.392145 3.4476452 -8.7884 -4.71815 6.420698 0.88560957 -6.2455854 -2.8948076 5.1938696 -0.4229226 -6.1018677 4.2539253 1.1418257 3.4854982 3.2967968 0.90435225 -0.88543504 -0.95870507 -4.143225 -1.2785876 0.8663294 -1.3066888 1.3573912 -0.498545 0.48244154 -6.6657915 3.5875819 3.5653393 -0.2741249 -1.467595 -3.1265614 -0.2621402 4.9223847 4.3819156 -3.1325245 5.4706883 2.1770484 -1.5148492 2.4772844 0.9552895 -3.5227242 5.028761 2.684822 -3.9643102 5.084626 -7.741044 -7.1742663 -0.1443499 -10.677553 -1.2140646 6.765109 -0.9272228 -0.45258686 -1.8988085 2.193274 10.891946 0.86146116 -4.820527 0.21858197 -0.58150244 0.6137059 1.1605916 -0.22735786 0.057296675 1.6151301 -3.3994546 -0.6553933 -1.9272084 2.567279 -1.6883352 2.4625812 -0.4649298 -4.4443645 4.308395 0.03975124 7.2899065 7.6926503 0.67737746 -5.200519 -2.5050015 2.7216852 -6.7946115 0.022706011 -5.181705 0.3874091 -3.5893388 -4.382105 1.8037539 -4.278993 0.14709973 -3.0484936 0.18877994 1.7404393 4.154137 2.460568 -4.5497675 -0.3576209 6.540413 12.442133 -3.7420666 3.2474606 3.8572986 2.9926915 -0.04320627 -7.9095335 -8.510072 -9.010042 6.3557286 10.211108 -2.9639287 5.4010954 -0.19900775 6.9735365 -0.11912691 2.878489 2.1029193 9.598994 -6.641652 2.779343 -5.8242507 -1.1965036 -0.3397422 2.4737735 5.847492	Bevantolol hydrochloride is the hydrochloride salt of bevantolol. It has a role as a calcium channel blocker, a beta-adrenergic antagonist, an antihypertensive agent and an anti-arrhythmia drug. It contains a bevantolol.
5353853	-4.8110075 6.0187883 -4.823474 -4.3435783 4.1098604 -7.166321 -15.095147 2.4621918 -3.0832095 -0.07859662 7.561667 -8.490521 0.55381954 6.631009 2.4786332 1.5799657 1.8132247 1.3942362 -15.668236 6.839564 -8.480545 -1.7064414 -0.53110284 -8.784076 -0.053422026 0.84008265 -3.7032351 9.973596 -2.6389563 -7.0677943 -2.9941742 -3.6676862 8.031712 5.828723 -1.6893606 7.333368 5.2604136 2.820253 0.9494174 -1.325016 -6.104413 -1.5575697 3.5916004 -4.8552237 -4.899821 -5.418365 9.8857765 -10.119313 -2.938827 2.7699513 7.4732146 1.3234711 10.043401 3.6584365 2.3598242 2.4675689 -7.1101313 -5.436274 -8.059158 -0.5565234 -0.5897963 -1.6752102 1.6543801 5.963989 -2.0760329 2.617521 0.4358073 2.4050574 -1.3852935 5.536231 1.9300048 6.845559 -0.86448693 -0.8896632 -4.529524 0.55867034 -2.8907344 6.1960664 10.8716345 10.397181 3.1164348 -4.0402074 2.442336 -1.3684456 -3.234263 -1.6979362 2.0788457 3.8568797 12.333245 -1.9313812 -3.1451664 -7.7040277 2.0830243 3.5297742 0.005867958 3.250722 -4.1376963 1.509794 -8.557929 1.071226 0.16649206 -1.5559067 -9.086555 -4.632125 3.6564555 0.14782593 1.6779547 -3.5604472 0.6454759 6.28451 -2.09753 -8.385264 -6.309545 -5.073335 5.4560785 -3.7380896 5.4776435 3.9475732 -0.5493576 5.259328 3.8338819 -8.203578 -6.6359844 -1.700317 6.8403707 -4.8351183 7.6234694 5.8206077 3.3249986 2.8810055 5.874877 -1.7867702 -10.275676 8.16921 9.255375 4.2735815 -1.6921989 -3.7867534 5.1262894 4.464872 0.701375 1.0527309 1.3021679 -0.16197687 9.931466 -14.311355 -3.803537 6.7630596 -10.593589 0.97132134 9.950591 -4.4834037 -9.304871 0.034584433 1.930944 1.3771762 8.383618 0.63144475 -0.44144017 -6.9441795 -1.3116233 -2.8827097 -9.887092 -3.4285781 3.4711359 -8.246491 18.480618 5.557066 -4.5039325 -1.5927373 -2.7673917 -3.6825004 11.2186165 -3.7498841 5.835171 -7.2574577 5.317956 -4.7405586 -6.00779 -0.6985241 8.227579 1.6808624 -4.4501815 -5.201848 9.416059 1.7769387 -9.701967 3.9980063 -3.121861 -1.2265592 15.212472 -0.8412878 -1.3475814 -3.0938938 -6.4797745 -3.090442 1.573363 -5.39801 -2.1794882 -4.407288 3.2974365 -12.831545 4.1418104 1.7764676 1.6907709 2.6376367 -0.825228 -3.5104055 8.634697 1.2258117 -4.964521 9.630327 7.1577854 3.6627772 5.92509 2.4377773 -5.1790476 1.5716434 -3.1867042 -2.134579 6.8294754 -14.671859 -8.643487 -3.6038492 -7.9973865 2.1610837 6.232172 -10.296538 3.327207 -5.4173303 4.851561 10.308532 3.648721 -1.238589 -3.1081438 2.2587879 1.1611688 2.1010447 -2.1838343 4.9571133 1.5742756 -9.6657715 -2.8704855 4.1967845 -2.7844484 -3.240106 8.849978 0.49214906 -7.853994 1.0872506 3.8447208 7.0104713 6.6882663 -4.6316786 -7.74016 -2.0523899 4.625796 -3.6038554 0.2552635 -7.5912485 0.23481405 -0.03539291 -5.3058305 5.126289 -8.306824 -4.3925123 -4.0456696 1.9185733 0.8224649 5.833183 1.5509647 -4.3775387 2.5498586 10.304974 15.825175 -9.143225 3.1268735 5.9800863 -5.5177298 0.18258472 -9.6937 -9.465562 -6.146201 6.8325186 2.9143498 0.19833843 6.16154 -4.254388 2.2427173 -2.5373654 3.3729644 5.459496 3.973469 -8.017247 7.221718 -0.24107301 2.1473877 6.711802 0.596294 3.0075567	Oxiconazole is an oxime O-ether that is the 2,4-dichlorobenzyl ether of the oxime obtained by formal condensation of hydroxylamine with the carbonyl group of acetopnenone in which the phenyl group is substituted by chlorines at positions 2 and 4, and in which one of the hydrogens of the methyl group is replaced by a 1H-imidazol-1-yl group. An antifungal agent, it is used (generally as the nitrate salt) in creams and powders for the topical treatment of fungal skin infections. It has a role as an antiinfective agent. It is a member of imidazoles, an oxime O-ether, a dichlorobenzene, an imidazole antifungal drug and a conazole antifungal drug. It is a conjugate base of an oxiconazole(1+).
446157	-0.98444444 10.191714 -6.285952 -5.471319 -1.9272747 -8.800073 -8.165501 4.588674 -6.0494127 4.3506036 8.572887 -12.366346 -0.014475808 12.19063 3.8388424 -5.6209087 1.32373 -1.5752963 -17.580853 8.538369 -10.934673 -6.306779 -1.4000033 -9.825173 -5.950513 -0.46821308 2.0417814 10.270458 -4.1277914 -7.1670294 0.8407236 -1.314203 -1.4639175 10.903668 7.8593216 7.675422 2.819293 5.3469486 -1.7613189 -1.0667123 -1.5437964 1.5236515 0.35175264 -3.7906518 -8.138052 -1.8716927 8.330344 -4.3853836 -0.17199098 6.928742 8.596844 2.8564277 5.530996 5.7637787 -1.0290896 0.9885969 -0.38286963 -2.9804764 -4.2373443 -4.7599673 -0.2944562 -4.7650456 3.16872 7.23659 -5.219315 1.6807681 3.8133683 1.765607 -0.75727177 0.95287246 1.6024904 3.5761337 -7.396943 -0.61364293 -5.373874 -0.75276375 -6.3446517 10.042372 10.477113 10.943642 -1.0200665 -3.5068882 1.8661857 3.9835856 0.9127072 -5.234387 -0.827769 0.88407946 12.675548 -4.2517796 -5.4273634 -8.144155 -0.050585374 -0.8921823 0.96440774 5.5426316 1.6545014 -1.408074 -5.6041574 3.4412448 -0.26827395 -6.3914623 -7.328609 -3.3723016 1.7735623 1.9132792 -3.640498 0.90074027 -1.5396895 3.8505583 -9.664389 -3.8915434 -8.197686 -6.8651257 5.0863647 -3.6494782 1.5590786 7.92766 1.0786217 11.301867 6.370366 -1.0526254 -7.674254 -1.4522339 7.317714 -8.469429 13.245493 9.467731 -4.2440124 2.6657007 12.151015 -1.8783249 -12.163824 2.369042 9.426721 -0.87838036 -0.5733954 -3.6269686 8.85955 4.0958767 -5.815018 -0.12506229 -3.22303 6.0577097 10.782364 -11.647635 -5.1850624 5.0474257 -7.943814 0.73098373 6.541601 -7.328605 -14.287725 4.819397 -1.986699 -2.9094563 5.3196096 5.0839376 4.106766 -8.027402 -2.7282097 0.68892026 -4.9556603 -3.1253347 4.717211 -5.1495576 12.951963 4.564221 -2.1724234 0.6874008 -0.7557658 3.0877078 8.286395 0.017171033 1.2117944 -2.9269447 9.544824 4.298004 -6.472274 -4.9139147 7.1010313 0.62388307 -7.109204 -0.7863362 7.083787 1.8522847 -8.812905 4.9624147 2.9271755 4.461858 11.903813 5.5348525 -0.17925248 -3.7049341 0.8333185 -3.092807 5.1547933 -0.26029098 1.6922083 0.4177473 3.610459 -6.8068476 2.7765598 4.294714 1.5554581 3.2662764 0.080871135 -3.9007366 10.408409 3.7153778 -0.19067384 8.319636 5.105407 3.5437255 6.802903 4.0439386 -1.5929782 2.3307147 -2.1662486 -2.7076066 -0.37857398 -9.562224 -7.7345805 0.82652307 -12.584969 0.013332829 3.3388536 -0.3424825 1.2432003 1.9833469 2.8830104 12.651603 1.423559 -6.005532 3.3347301 -0.18971038 1.3190957 1.3910326 -1.3314191 -3.3100693 -0.70670205 -4.6551723 -1.734071 -0.26832178 1.9670374 0.0054172054 2.9439006 0.40493083 -7.7986975 0.6975504 5.824371 5.21747 6.4935 3.4851787 -5.242047 -2.8540187 7.6734643 -4.2956495 0.7179353 -5.472541 1.2677631 -4.0959163 -6.4101057 4.201895 -5.3002944 2.609293 2.647387 -0.18898001 3.742611 3.7467365 2.0604494 -2.0314138 -0.34939405 7.780334 14.20762 -3.5228071 3.727146 3.7702758 3.0016277 -4.8777266 -10.672703 -2.6859467 -2.0137215 10.764172 8.13861 -2.3825355 2.3384106 -0.32327563 6.26719 0.23978044 4.9850597 -0.63104826 10.422332 -7.9860325 -1.11663 -10.1518755 0.15384547 4.497879 2.590987 3.7689576	Rosuvastatin is a dihydroxy monocarboxylic acid that is (6E)-7-{4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-(propan-2-yl)pyrimidin-5-yl} hept-6-enoic acid carrying two hydroxy substituents at positions 3 and 5 (the 3R,5S-diastereomer). It has a role as an antilipemic drug, an anti-inflammatory agent, a CETP inhibitor, a cardioprotective agent, a xenobiotic and an environmental contaminant. It is a member of pyrimidines, a sulfonamide, a dihydroxy monocarboxylic acid, a statin (synthetic) and a member of monofluorobenzenes. It derives from a hept-6-enoic acid. It is a conjugate acid of a rosuvastatin(1-).
24460	0.907241 1.354553 -0.0064741056 0.008352317 -2.510489 -0.37634015 0.39536607 0.848833 -0.435023 1.5846977 2.3888307 -0.9090676 1.0491732 0.13888234 0.3581603 -2.1381342 -0.34244087 -0.5499354 -1.6724848 0.889863 -2.2236753 -0.8471863 -2.3056183 0.065090716 -2.1483965 0.3393051 -0.86371434 0.24667889 -0.6933297 -1.7489158 -1.8461885 -0.7038089 0.6038784 1.4750909 1.3426777 0.13213408 0.035897553 -0.2034967 1.4984345 1.2386423 -1.1632478 -1.3746891 0.5577919 -0.19623777 -0.38207084 1.0624765 1.5224869 -1.5341173 -2.970038 -2.0995507 2.812326 -0.72282255 1.0677781 1.5613514 1.4610846 1.4895549 -0.24792778 -0.63278496 -0.9203519 0.2470062 1.4157628 -0.1737077 -0.7375381 0.06110268 -0.6873554 1.1838673 1.1981533 0.54599917 0.04141131 -0.39502338 0.50753236 0.17783025 -1.6132368 -0.9089676 -0.59518373 -0.71269757 -0.39366847 -0.32133934 0.88899726 0.9459517 -0.555786 -1.5007809 -0.33901644 0.96975595 -0.41828883 -0.7378625 0.4088503 0.92450905 0.8082248 0.4428801 -0.21008182 -0.22030273 -0.5198285 -0.26451665 -1.4733424 0.8332838 2.481163 -0.9930353 -0.5154233 0.12952071 1.3473291 -0.46442747 -0.99649405 0.08148071 -0.44242087 -0.49472713 0.60418457 -0.12545978 0.34180564 1.3976824 -1.1860743 0.45354414 0.24612819 0.0342748 0.2664891 1.9189836 -0.54814816 -2.3208082 1.206219 0.3238621 0.6458244 -1.410004 -1.8598772 -0.37747684 -0.58919376 -0.7085932 1.1758666 0.7097589 0.888958 0.4913937 0.61468935 -0.77346843 -1.0117794 -0.20495623 0.8555753 -0.09582865 2.321197 -0.42357707 1.4768724 -0.20975435 0.65053093 0.89387476 0.7421425 1.1453376 1.3764193 -0.5780693 -1.2015032 1.9721388 0.85360616 -0.8944652 -0.0060935915 -0.21359116 -1.1043458 -0.906915 0.53405094 0.3611048 0.72177565 0.33368582 -0.44975236 0.61373866 0.46235368 0.88522285 -1.190141 0.9591174 0.38259706 -2.425947 1.6436235 0.8280981 -1.5163424 0.4723215 0.39676994 -0.11133307 0.091059834 -0.17374015 0.85641575 -0.64598167 1.3367772 0.6707728 1.6353384 -0.24491298 -0.3934638 0.83205014 -0.60632944 -0.858142 -0.8608784 0.25134504 -1.9080744 1.1993527 1.3950715 0.047652133 1.8982772 2.191579 0.545975 -0.09640764 -0.6102009 0.5136607 1.6861693 -0.59141505 0.65298855 -0.38123423 -1.132932 -0.6682364 1.6938579 2.1670978 -0.095943674 0.084953986 0.4076965 -0.45275784 1.1971803 1.1588123 -0.6781119 1.4350762 0.77085763 0.5408339 1.7986512 -0.84894985 -0.86186004 0.6563628 0.8444747 1.9084952 1.3309239 -2.1486197 -0.3065187 1.1251487 -1.7204052 -1.3252884 0.88625515 -1.6453328 0.054709315 -0.21225801 0.0014985725 1.8362502 0.9524069 0.37341833 1.4910089 0.0003795009 -0.20950073 -0.0924055 1.0217911 -0.2978577 0.90957004 -1.5098947 -1.5085801 0.3400923 -0.6865846 -0.74643534 1.4357057 0.796082 -1.5021346 -0.34368443 0.59664685 0.11324717 1.5962853 1.3678021 0.22774622 0.6726387 -0.12056027 -0.5929241 0.6210791 -0.77443767 0.55505395 0.35550928 -0.74456614 0.4389218 0.084415644 -1.0002708 0.089962065 0.44269115 1.8534915 0.07784023 -0.2033621 1.3675824 1.0926708 1.2691587 1.0585288 -0.8897251 2.041631 0.91442096 -0.28837407 -0.44658968 0.24962388 -1.1646913 -2.0962362 0.20705062 2.631656 -1.1916721 -1.1847101 0.5229002 0.1364704 1.2252834 2.891164 -0.24342816 0.75689715 -1.1317834 0.81764805 -0.3151527 -0.42668697 1.481018 1.0230508 -0.9872273	Lead chromate is a chromium coordination entity comprising chromate and lead(2+) ions in a 1:1 ratio It has a role as a carcinogenic agent, a neurotoxin and a nephrotoxin. It is a lead coordination entity and a chromium coordination entity. It contains a lead(2+) and a chromate(2-).
9811784	3.8080957 4.2101207 -1.5081993 -1.9129502 -1.036505 -5.542313 -5.172742 -0.22563627 0.33468455 4.6155825 5.9267316 -5.58232 -0.7632423 9.968475 3.191791 1.3449849 7.772115 -0.7001443 -7.024182 5.594465 -5.0756726 -5.1460905 -4.570648 -3.3613188 -3.9820595 2.2852678 -0.08789634 11.492444 -0.2012186 -2.9126947 1.4053464 1.3911952 1.3968877 4.3748493 6.0269113 -0.52584743 0.16218293 3.3257961 -2.3038797 -0.8701237 -5.6854224 1.7978437 7.32802 -1.866459 1.151314 -3.3598564 4.8684826 -3.0641742 -1.393607 4.967958 4.195292 -2.398546 3.2845836 -0.53119963 0.69226545 5.261462 -2.0163674 3.2541718 -1.9649137 0.75889146 1.4201709 -3.7934933 -2.9599967 5.4252334 -1.6183717 -2.1198492 0.50899166 2.9433434 0.57432634 -1.5102756 -2.4383554 2.8214219 -1.1602528 -0.14757037 2.873826 -5.668813 -3.9854302 8.331036 5.3953824 4.1613574 -0.81657505 -2.6241567 -1.2094059 4.148575 1.7424506 -5.7582574 3.3797743 -4.1413465 10.152272 -4.1746435 3.351703 -4.644015 -3.3825357 1.5152726 -1.1348331 2.560267 -1.2665561 0.81765157 -4.837209 -0.99155986 0.9385799 -8.09368 -7.9762335 0.14259121 6.956507 3.0299613 -5.538 -6.1888876 -3.2285407 4.8163567 -5.6492906 0.36104807 4.795243 -0.6268213 7.339227 -6.433714 1.1362687 -0.38541406 3.9109845 6.4883113 2.1625452 2.0446253 -3.707203 -2.5364864 7.8699884 -8.306738 6.6561117 4.505289 -3.8738782 5.251264 2.0594695 1.8225578 -8.49438 0.7241917 7.8457527 4.221178 3.5546615 0.8740623 4.720547 5.8279552 -5.189563 0.32893538 1.1687784 3.8316767 2.4116967 -3.428483 -4.11519 3.0973892 -5.003092 1.9517244 0.8100739 -2.370186 -6.553107 1.9977891 1.9251024 -0.487816 5.2392607 1.5800357 3.2013314 -5.0283127 -4.9918313 0.4760762 -5.1872067 -2.8512688 -5.4542823 -2.5665412 8.382504 1.7079684 -2.2647033 -3.4513829 -2.0555594 1.2769004 3.357049 -0.17061564 -1.397822 -2.505422 -0.60087806 4.5900407 -2.9725618 3.8221858 0.88064605 3.3588128 -6.8907123 -1.0671167 4.9593253 -1.1474093 -1.8063425 -1.0017414 0.33829308 2.6844435 6.4704757 2.2506094 3.152115 -3.6986403 -1.3203149 1.0789912 4.6337395 -0.8309884 1.0659137 2.0752141 4.9089103 -2.4736402 4.2162876 4.0131264 3.9477 3.487022 0.7456819 -0.3643055 1.7830211 4.767175 -0.47097877 1.6428248 -2.7440999 -3.3268118 2.8466322 2.9195864 -0.0447733 -2.1847959 -1.5552522 -0.9919643 4.9174767 -7.433166 -4.1902623 -0.91986495 0.06564851 -4.8255305 -0.14097051 -1.3860483 -0.21410432 1.5368443 0.42737764 1.7142619 4.6914988 -0.31850392 -0.75296265 2.639459 0.78540033 2.1159294 -0.23036784 -4.6602354 -4.225632 -4.512415 -4.456739 2.0983937 -3.7384453 -1.5346512 1.3613487 3.3407624 -2.123178 -2.878648 1.4605812 3.8148353 -0.10714157 3.0852292 -1.3007 4.824245 4.569296 -4.6219015 0.228627 -0.79023963 -4.988969 0.33359423 -4.218234 0.6742 -7.6320415 -4.1216063 -0.0282394 -1.4568653 3.5739355 1.9239306 -0.7935193 -1.9226735 -2.9284859 7.3335214 8.421457 -2.95549 -0.105589375 -0.006447561 -1.9439123 -4.5746155 -8.086994 -6.379579 -1.0179243 2.7211423 1.1321945 -6.852357 -5.9940314 -2.2873507 8.06622 3.0615413 0.053665414 -1.3592895 9.503835 -0.081657305 -0.8063798 -7.713289 2.2085745 -3.707879 1.5195673 5.0220847	Estradiol is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has a role as an estrogen and a human metabolite. It is a 3-hydroxy steroid and a 17-hydroxy steroid. It derives from a hydride of an estrane.
439921	-2.0995097 3.6618817 2.7827258 -1.5350535 0.18336937 -10.12382 1.0756823 0.13674286 4.959432 3.0311363 -0.069209024 -2.9670627 -4.087778 1.0973358 1.5564631 -0.83458155 2.9601238 -4.001028 -11.301772 5.4146543 -3.141359 -8.898997 -5.7352924 -3.5775404 -3.429483 1.708283 2.342887 2.9916236 -0.07759254 -3.8756773 0.91224444 -1.9831578 1.7234045 4.8778434 7.662972 1.7325882 -3.2041893 5.6300607 1.4168948 1.5677128 -5.674464 1.1878134 -0.04578902 0.68846226 -2.407407 0.61477304 -0.10909505 4.070513 -1.2485349 10.207983 3.806246 -0.6697398 5.247247 0.8218757 6.777067 -0.13804948 -1.6446573 5.2620935 -1.2663729 -2.0792165 2.588126 -3.7676659 1.8939873 2.3229518 -3.001095 0.36339006 2.5891535 2.0166757 -0.94320077 -3.1148393 0.9626368 3.0204759 -5.039061 1.5532742 -0.43178183 -3.448814 -7.264125 4.928583 -0.64675194 0.6117121 -4.8141413 -4.6805234 -3.2992594 1.4488744 3.0016189 -1.2174437 4.7910843 1.7791795 4.75577 -1.2601254 -0.1976512 0.076733604 0.03870707 2.9019537 -0.49311712 -1.1229422 4.2564793 1.6821396 -0.9971298 -1.2448555 4.5836496 0.3723539 -7.456884 -0.883909 4.2127523 0.9929033 -1.4005276 2.0348911 0.9880995 3.1169713 -4.256316 2.0724144 1.8030174 -1.1214652 7.0146813 -5.0127597 -2.1853788 2.988844 4.0588574 4.3604245 4.1655893 1.054848 -6.299004 -1.8981165 3.3551614 -7.795622 7.566942 4.854692 -5.394951 4.7797794 0.6340057 3.2760136 -6.3763494 8.158266 10.391142 1.6419669 2.2810714 -1.6464181 9.932488 5.981536 -3.391991 0.21663125 2.410772 3.0531178 11.058955 -4.737031 -4.352223 8.354202 -6.2992783 1.278427 4.6482406 1.5538108 -5.2966013 2.0416424 0.23774844 2.3904335 10.00424 5.1455917 10.050246 -2.5882602 -9.396819 0.32225078 -5.164111 -1.4125403 2.6338108 -2.1318152 13.830179 3.6338289 -6.0333657 0.17912672 3.2352498 5.3868275 4.6645894 -1.2663584 -1.7314276 0.10501376 7.549415 7.176484 -2.2268474 -1.2128477 -4.418293 0.19000238 -5.3904004 1.0330768 0.87588346 -1.543979 1.7490575 -3.5656543 1.5074782 0.18286532 4.531853 3.1544576 1.3206236 2.7483532 -0.55713 3.9629662 1.998882 1.6226481 0.9961486 0.6753377 -0.3495069 -1.2512627 3.0262492 6.501336 1.8973289 -0.7660569 -0.035797626 0.555202 0.6981978 4.094841 1.7769063 -0.4591267 -2.8313603 -1.460572 -1.7440107 3.6268322 -2.7456212 0.18497953 3.3311157 -2.8135314 -0.7356814 0.69887936 -1.4675114 5.5089736 -2.8641756 -4.378851 -4.2239094 2.2375107 0.8545363 1.9812818 -0.12430756 0.60422295 -0.15553606 1.0363134 -1.7462438 0.13914883 4.697548 -0.21770862 -6.441639 -2.870808 -1.5850465 -0.97754 -1.3365082 -1.1357847 4.6502757 0.7853614 0.4607275 -2.865076 -1.9364547 -0.3398227 3.2698324 1.9688879 -3.2583199 2.5409598 3.0702322 2.8115385 1.0322297 -6.787051 -3.223738 1.2164314 -3.2760792 -4.290164 1.2088754 -0.26898837 1.1911727 -1.8814132 3.9892719 2.724698 5.3622284 -1.9489491 0.22633907 1.0695205 0.544428 0.6387517 7.709045 7.6406765 -1.5059292 -3.9311175 3.0699666 3.184533 -0.6322485 -0.44411445 1.3901463 -0.32385445 5.287723 -4.362102 -2.7709818 -1.1614306 6.287317 2.1778376 3.8193984 -3.826334 9.013644 -0.63897544 1.634721 -8.405195 -0.32818362 -1.2374152 4.985401 2.9597397	N-glycoloyl-beta-D-glucosamine is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.
40474549	4.1859097 7.0783153 -1.8081305 -4.309694 -2.273206 -9.243921 -6.971185 2.8548932 -1.6879314 7.2587113 2.606058 -7.629087 -2.070784 5.5046873 1.4360217 -1.3801943 1.7785785 -1.2907348 -10.646668 6.163763 -9.611415 -11.045251 -5.106828 -6.358497 -5.351348 3.1267571 2.7798088 11.468831 -2.1469905 -7.7995377 0.9415673 -6.345694 -4.049456 6.9297132 9.414829 0.91905177 -1.4905733 8.411717 -4.5380964 3.8650782 -4.640211 1.8808703 5.2527742 -1.0634754 -5.8446245 -4.465339 0.13195027 0.41304043 -0.1269448 9.096287 8.066972 -1.2495326 6.2322927 1.0258917 4.8259153 -0.00318107 2.1822114 2.0265553 -2.8572865 -1.923601 4.1831365 -9.308832 2.0239708 10.516333 -1.0315588 -0.7655479 4.082006 2.5593665 2.2799406 -1.7462815 -1.2936105 6.209297 -8.444863 0.2783937 -1.3328623 -1.8976231 -5.1551757 7.394298 2.5261683 6.551253 -6.545704 -1.8752005 1.7777587 5.341148 4.0615034 -7.9320364 4.2181196 -0.32824105 11.61279 -3.2670138 -0.35802868 1.8363262 -0.1875006 0.6697094 -1.7107474 4.484449 -0.9180366 0.38844916 -3.1981583 -2.5322297 2.648308 -3.7294824 -7.95672 -3.921326 2.706642 0.7883862 -4.008284 -3.399178 -3.0908682 6.519915 -4.915913 -2.8759174 -5.5989413 0.6477314 5.500114 -2.694918 1.7837534 4.3830585 5.9660897 4.8575463 5.9283276 0.67238325 -5.472987 -1.3653046 4.5670395 -10.720236 12.1731 8.264568 -4.8338337 4.479798 11.295154 0.9943513 -9.842219 5.885028 9.551085 -0.057419784 0.88732594 2.211834 9.458271 3.7143462 -4.2684197 -1.6848373 -3.465694 5.1407347 8.5826 -9.251554 -0.98883015 4.773232 -5.619706 2.9927456 0.5379073 -1.72833 -11.830472 2.9396644 -0.28102148 -0.82871145 8.856543 7.7048492 8.936985 -3.5652485 -11.168828 1.6772579 -3.5617356 -6.5352354 1.1589401 -4.1227007 10.471495 5.016319 -8.200826 1.4250588 0.14880122 8.915832 1.6654927 3.2310784 -2.2882805 -1.745548 5.859688 9.68238 -4.471281 -7.8642507 3.8574958 2.6714637 -7.6922092 -0.60676503 5.8961353 -1.71745 -6.916556 2.7534704 4.774556 7.5130124 5.907988 10.036966 -0.92334336 -0.39504647 -0.6054926 1.0125357 5.4949975 3.4701312 1.4971772 3.4104443 -0.94065714 -4.849605 4.2894573 8.180499 2.666164 -0.2552329 3.1893716 -1.9425012 3.8826077 5.783063 1.9862032 -0.7603122 -0.052052982 -4.554493 -0.80907524 2.635845 -4.0665035 -4.1492877 2.1367176 -5.4752464 1.0238621 -0.8870899 -2.5670202 4.0347 -11.414749 -3.778697 -5.4665246 3.8257163 -2.7650054 4.544834 3.7696328 3.6634657 1.0282583 -6.3937597 5.153258 1.3059429 8.873953 -0.7794114 -4.254978 -5.522192 -2.1718135 -0.56261027 -0.09248277 -1.6049887 4.2912893 -1.4588479 -2.3973184 -0.21459162 -5.9236727 -4.0464225 6.40431 5.0392227 -2.2896166 4.116995 0.20476726 1.5262916 7.4486756 -5.2374625 -1.864375 0.619666 -0.796661 -3.2816694 -2.7610724 -3.4887042 -1.0917003 1.4061878 1.3149582 -3.5212328 6.1101775 -0.6721944 0.1133607 -2.499576 -1.1392324 2.3649065 7.220208 -1.1132572 0.7237429 -2.9325728 0.9527446 -4.017604 -8.052216 -0.6744104 -0.5159622 3.7615273 6.9345574 -3.7835321 -2.5435376 -1.4493778 4.5312953 0.6061556 4.3981023 0.39828515 10.830086 -4.487172 -3.0731351 -13.930692 1.7478211 -1.9154396 1.1817154 7.761678	Mevinic acid anion is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mevinic acid. The major species at pH 7.3. It is a conjugate base of a mevinic acid.
91861078	-2.0635898 9.764977 5.7807636 0.36359107 1.2713976 -25.142185 2.3400419 -0.9788822 15.641001 4.5448327 -1.8791751 -7.1039715 -12.080434 10.155642 6.14777 -2.725043 6.449723 -9.716505 -30.277178 13.721107 -6.545333 -17.863695 -13.081824 -6.2202883 -12.116835 3.6525247 2.205083 6.6143055 2.3704212 -6.76058 2.215778 -1.1922061 4.4125423 10.64826 21.612852 -0.39330238 -5.8618097 11.708778 2.8381042 -0.13676752 -14.919444 3.7696133 -2.411862 1.9644978 -3.5888467 1.0260634 -0.81063986 7.948202 -1.1845598 25.397507 8.108898 -3.349309 11.587836 0.1754732 18.08666 0.9401362 -4.962502 10.897422 -4.13095 -2.1105661 4.84831 -9.430394 0.4831769 6.7329593 -6.5756145 -1.121744 4.0510726 5.6202226 -2.3042545 -10.501347 1.3643975 5.9648156 -9.708821 6.0016313 1.5792539 -7.4808197 -18.778946 14.5426035 -2.4806962 2.2716703 -9.036621 -9.181407 -5.766332 2.772937 5.329706 -1.4109304 12.039172 3.2024047 8.492265 -4.8777957 -0.8040017 -1.7426516 -0.47096908 2.4569402 -0.78678215 -6.3797154 10.57263 4.461856 -0.024191007 -4.386026 10.69521 -0.514259 -16.574554 -0.29122794 12.221344 5.652648 0.42368227 3.5835016 2.7334886 3.986465 -8.208828 7.665515 6.6161475 -3.5655181 17.857899 -11.711646 -5.808735 5.242925 13.029786 9.221865 12.117585 3.396108 -15.2781105 -4.6969204 5.992447 -23.533451 17.787855 9.365388 -15.563067 9.612424 -0.79514754 4.718785 -12.701146 17.519434 26.729158 5.9754243 7.781163 -3.7089682 16.898214 16.110615 -10.062888 0.9626517 5.6210523 4.1253657 26.930302 -7.1906304 -10.440323 18.550915 -15.252852 3.3031316 12.598663 4.5629306 -11.568801 4.004005 -0.923975 8.619799 22.014551 11.481809 22.842836 -5.5613875 -20.946596 2.0220387 -9.382184 -0.9644899 7.0343723 -2.9003053 34.966328 8.239307 -10.924735 -0.2949109 9.707763 13.290309 9.821803 -3.900061 -3.4079628 2.4606557 14.348917 13.402825 -2.9803586 -0.24613516 -13.616086 2.661696 -12.485177 -0.47631443 1.7753136 -5.0790563 5.5634923 -11.128671 3.085444 -2.3031793 8.164759 6.598734 2.4498444 8.263756 0.97093815 10.112075 1.5765296 1.5789735 2.1994355 2.1389039 1.7463206 -1.2668686 6.7114873 15.190016 6.9104986 -1.4055619 -4.076689 0.34784514 -0.34836137 10.170877 3.3217762 -2.3562279 -10.271431 -4.705947 -6.9560122 9.837888 -2.529979 1.103887 6.3642783 -9.171962 -3.1189177 -3.2493124 0.24292322 11.618442 -4.1640487 -12.765195 -11.9555435 2.1107733 6.83987 3.8187387 1.3634399 2.7606924 4.4620786 3.4438949 -3.9811432 0.82010084 14.689736 -0.3664475 -16.004538 -7.360558 -5.6728415 -3.7692313 -2.1091952 -1.1593832 11.165529 3.4968185 1.292162 -8.900146 -2.478648 -2.651866 3.6854286 4.19957 -8.40679 7.1734686 9.670541 11.466149 -0.5014716 -18.401396 -9.218423 4.7924 -9.835398 -7.0151844 3.6926045 -0.102335155 2.2739282 -5.360997 9.611773 4.8704286 10.340719 -1.1075387 0.8502352 1.7847211 0.4795326 0.26128358 18.720427 18.864527 -0.71344286 -8.496692 8.579224 7.490247 2.326954 -4.950395 1.5994399 -0.8483986 11.90812 -10.640166 -7.5221286 -6.212194 14.596338 5.0028596 3.7617486 -6.5184393 21.487717 -1.0365297 5.612374 -16.556736 -2.1216748 -4.942772 9.6094475 4.876828	Alpha-D-Glcp-(1->6)-[beta-D-Glcp-(1->4)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding beta-D-glucopyranoside and alpha-D-glucopyranoside, respectively. It is a beta-D-glucoside, an alpha-D-glucoside and a glucotriose.
126843468	7.3818197 13.532206 -3.153265 -16.79394 -5.9109535 -13.477625 -14.145656 12.376375 -5.0641828 12.773343 11.751522 -24.421146 -0.17217006 14.688283 0.04428512 -21.15186 12.23925 -1.0514584 -21.334618 2.7085989 -13.482072 -17.63383 -8.6746435 -20.224705 -6.2605567 16.172613 3.7565532 20.100801 -8.01221 -18.21044 -12.301738 -7.126925 5.96686 17.874672 6.8724074 4.366511 -3.7368667 18.891739 1.8609356 14.837923 -9.440718 -6.9595013 2.6034896 -15.081939 -15.477301 1.2627857 4.204703 -7.6275487 -6.258644 8.181851 13.384361 -1.6497877 14.231814 20.99962 10.181901 11.454113 3.7565358 -10.040315 -8.915586 -1.4029732 11.161662 -11.015738 -7.0438128 9.484099 -5.5181456 -5.258876 8.0057745 10.574662 4.157373 0.055960715 9.120995 6.8154993 -23.514961 -7.8894477 -9.493437 -5.4107347 -6.970408 6.476883 12.263381 15.334697 0.6160953 -19.953064 -5.689609 6.2136188 6.830534 2.8524108 -2.5269392 13.80885 3.373595 -7.9037685 -11.705896 4.655313 2.1464596 -2.8812451 -5.2491493 6.337254 5.7196317 0.02530133 -7.7484207 2.6229105 8.095175 -21.006008 -18.004616 -9.679001 -6.8238235 2.7750127 5.922586 -12.253795 3.7037156 13.007441 -7.8388143 4.0126877 -19.643854 -6.1169868 11.609525 -5.4389987 13.580429 -7.8167477 7.298577 20.507238 21.569963 -11.136017 -12.310535 -6.604754 6.762924 -19.226545 20.931734 11.080278 -2.2595816 11.454519 16.957533 -13.272595 -16.105553 2.0009618 24.945986 10.434045 3.6693497 2.7334206 32.242233 11.721511 -13.894273 -6.069917 -4.1123543 17.226807 14.743479 -23.115685 -6.7394905 8.964639 -17.166567 7.2852182 6.5864277 -1.7468611 -32.734016 -4.714751 -8.199696 -0.25092238 19.579376 15.826854 16.71202 -15.015609 -17.722775 7.9065332 -4.836092 -18.306437 8.109033 -14.56281 15.26568 10.169194 -5.799183 6.6317134 -3.2342124 2.75779 10.091036 1.1380345 4.338568 -9.74403 14.3961525 10.981198 -1.7140032 -6.1197615 17.822762 -2.6452804 -13.649943 -6.540312 16.639277 -5.333514 -22.270962 15.528571 8.431178 11.90846 29.896397 18.038023 -2.2213748 -3.5742884 -14.051411 2.5421689 8.008447 1.9379263 4.242904 -8.482226 -14.192275 -10.412206 6.542418 15.846554 -11.726241 -5.4342637 4.5871797 0.49190125 12.254944 9.646285 -5.438415 18.05966 8.335908 -5.643384 20.413742 -1.4446731 -10.856533 -4.8592396 5.6915236 5.126139 7.5612507 -11.909393 -18.521439 8.865449 -27.333075 -3.0728111 12.341643 -10.790713 -3.2910883 -7.597404 1.247327 11.497343 -6.4318647 -24.32833 7.269823 8.300291 23.794855 -6.311052 7.3058577 -2.4216824 12.810612 -1.0364579 -14.818059 -0.65757746 -0.4922477 -13.324509 8.931802 11.595687 -1.9820739 -0.24680157 20.181242 9.029379 -7.373791 7.9031343 -4.8967667 9.764913 23.558235 -10.72816 0.3578926 -25.260988 5.5489807 -20.813654 -6.037437 9.985737 -6.2920065 12.327946 -0.68538105 -0.5842303 7.297476 -5.428186 -11.003173 11.454295 24.62838 24.581093 14.916556 -2.0765915 6.5426383 5.100855 -10.217664 -10.801619 -15.780798 -6.3184857 -6.497602 -6.4435863 11.736373 -4.5091844 3.8629975 -4.36857 15.7250395 -11.947588 22.11657 3.0790336 17.15335 -3.5080295 0.4845471 -17.563871 8.771363 8.024864 13.781971 14.711995	Nickel-sirohydrochlorin a,c-diamide(6-) is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of nickel-sirohydrochlorin a,c-diamide; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a hexacarboxylic acid anion. It is a conjugate base of a nickel-sirohydrochlorin a,c-diamide.
9951033	6.136451 6.3222556 -0.8250813 -1.2137475 -1.2936192 -4.826288 -4.8639402 1.1985896 1.0492549 5.5494027 5.2116733 -3.4773898 -1.5303938 9.640184 1.5573105 3.2995284 9.761998 0.72411746 -10.489677 7.7377 -3.3576608 -6.532752 -7.879125 -2.9465322 -3.316593 2.1360972 0.43820304 10.330479 -0.21503422 -2.7196634 2.6484506 -1.4592782 2.1623683 7.2695327 8.242622 -2.6594684 -0.67365223 5.9241858 -3.0782154 -4.0333724 -5.591576 3.46817 6.1286516 -1.4695897 -0.64781815 -2.4798026 2.623545 -1.3308432 -1.8401624 6.575932 4.5368013 -6.0146265 4.0774293 0.84131217 1.067726 3.9210556 -4.1539426 2.9366667 -4.6184897 -1.452562 2.8099597 -1.999845 -2.3665628 11.254333 -2.4358168 -4.898426 1.05751 4.444655 -0.07329953 -1.2157259 -1.815152 1.3851682 -3.8620884 0.30251527 2.6836805 -3.4550266 -5.8269553 10.387998 6.817937 5.9280396 -3.6304393 -3.4017396 -0.15642282 5.8668065 0.66930276 -5.8418074 3.1967566 -5.574666 10.49707 -4.2382174 3.0322287 -1.1142739 -4.4050865 0.7027034 -4.4118967 4.3114743 -0.86407715 -1.2554401 -3.5230274 -3.901773 2.757287 -7.026117 -9.418332 -1.4945493 10.004415 4.4002986 -3.146961 -5.1998186 -2.8124492 5.478274 -5.4063797 0.39820108 4.7303734 -0.30345875 11.46176 -7.4531856 0.5026452 -1.1392303 6.832111 5.551235 2.9614239 2.9933763 -7.6744075 -1.3884352 10.109067 -10.1502075 8.015884 4.3077335 -4.238496 6.169887 2.3896208 1.5842229 -11.098286 4.975045 11.556057 2.4204707 3.3671207 -0.048922002 4.1272473 7.9062753 -2.03977 -1.1792992 1.9859282 4.3541813 5.1419353 -1.9764609 -6.4695263 7.5549955 -7.035781 2.8423288 2.897699 2.002323 -9.400927 0.091283105 -1.0580695 0.7340552 9.977963 4.4497375 1.9834592 -4.4696317 -8.374358 -2.3359616 -6.2005973 -1.6252599 -2.3530629 -3.5939603 12.947625 6.135778 -6.9753942 -6.2300854 -2.455262 1.6908265 4.575236 -3.3417423 -1.0737019 -0.54948467 3.9216533 6.552529 -1.5725863 4.635438 -0.29266527 0.31318834 -6.7335725 -0.4588352 5.0693703 -2.3018575 -1.7524862 -2.523103 2.4825106 1.74913 6.038851 3.6060195 0.42934597 -1.896953 -3.3158855 5.04169 3.7091477 -1.3606889 1.7347378 3.2706475 4.4594193 -2.3939226 3.928955 5.8690286 6.382372 1.3442057 1.20646 -2.3379388 2.6405308 4.998618 1.5595624 1.9950087 -3.584288 -3.8253965 2.617729 3.6553898 1.9966837 -2.3684256 -2.3524413 -2.1523504 2.9793746 -8.597827 -1.749588 0.35556215 -6.810848 -6.8868647 -3.038971 -2.0315485 1.14509 1.6585244 2.696144 1.9904187 3.792531 1.0212032 -0.5380766 4.6536818 2.1571364 2.229659 -2.7617311 -6.9309964 -0.68831277 -5.8303475 -5.2187414 1.6169164 -1.362986 -3.7387323 0.8965762 1.2261347 -1.8804755 -2.8777158 3.4517777 3.6840942 1.0027907 3.0236712 1.2790692 3.7364168 3.8577802 -10.432097 -1.1143258 -1.7684066 -4.19175 -1.6896119 -4.5876036 -0.17449257 -6.4336276 -4.53775 2.000544 -0.8627846 4.903866 3.4230196 0.41173878 0.20818634 -0.598321 4.647681 9.233269 -1.8974469 2.1944516 -0.022046432 -2.2310793 -2.5212266 -7.770867 -7.905833 -3.7687097 3.3504267 3.1506479 -9.9503765 -4.919046 -1.5965486 7.716022 0.9317212 0.31254837 -4.81037 12.610245 0.5035432 -0.55995363 -8.984355 2.8063452 -4.716466 1.5627035 6.0326667	(1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol hydrochloride is a hydrochloride salt obtained by mixing equimolar amounts of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol with hydrochloric acid. Potent and selective dopamine D1-like receptor agonist (pEC50 values are 8.97 and < 5 for D1-like and D2-like receptors respectively). Displays anti-Parkinsonian activity following oral administration in vivo. It has a role as an antiparkinson drug and a dopamine agonist. It contains a (1R,3S)-3-(adamantan-1-yl)-1-(ammoniomethyl)-3,4-dihydroisochromene-5,6-diol(1+).
129626757	4.10826 3.5522256 -1.8572406 -2.142221 -3.5036237 -2.3439999 -3.051277 -1.2685604 1.3452593 4.171528 4.357212 -2.8764596 -2.0414815 9.880011 1.8189746 1.056574 8.108862 -1.981626 -5.2105656 4.1874866 -2.1086783 -6.848001 -5.613315 -0.46205848 -3.7052686 1.5956173 0.7979665 8.191474 0.49743703 -4.0817575 1.9260719 0.48801112 -1.0269052 4.098391 7.673585 -0.24558476 -1.0572443 3.047519 -3.7746496 -0.87737983 -4.531083 2.8487864 8.012982 -1.3963904 -0.19475082 -1.6301229 1.6174182 -0.87506497 -1.1893411 3.9402113 4.096564 -3.6024673 2.5621672 -0.27706057 1.3409281 4.9445443 -0.10756339 4.5588856 -1.3990978 0.92676306 3.3378122 -2.527288 -3.513105 6.1822124 -2.6179507 -1.950336 0.87584376 3.8738189 -0.86808944 -3.2212698 -1.6370809 1.4215897 -4.2947474 -1.9176778 2.9748092 -2.785614 -2.4672878 6.118175 3.8766527 3.15491 -2.8169284 -1.0848656 -0.57446194 5.7537303 2.2731016 -3.49694 1.6760137 -5.000932 7.518337 -3.8495808 1.3091775 -0.79897124 -2.1239367 1.1001782 -2.210614 3.9679177 -0.26746202 1.9305847 -3.4361422 -1.9310594 2.5760283 -8.263938 -5.108547 0.1964878 5.0318403 2.774894 -4.2661147 -4.002513 -2.886169 4.6576667 -4.241053 2.5187557 1.9120609 -2.201008 5.470278 -5.7023845 0.3877756 0.30245772 4.331644 5.1229906 1.0430344 2.7596729 -0.81134784 -0.6182799 5.704768 -7.0978584 6.0979524 1.7676373 -2.9715996 4.9696712 1.7542021 1.8902322 -8.337613 2.511396 7.48068 2.1605155 2.8725066 2.1517031 6.281 7.127554 -3.673166 0.06997557 -1.1043668 2.3357537 0.9540425 -2.9332995 -5.528602 4.186445 -2.6345582 0.29970264 -3.0143964 -0.73483616 -5.523352 1.8115228 2.6754196 -3.0537918 3.8738194 2.7679965 3.5496829 -4.1960163 -4.496089 1.162068 -3.85399 -0.8531207 -5.845098 -0.719739 5.7972035 2.963028 -3.7439647 -1.8680229 -0.080927834 3.3513641 0.94194144 1.3330122 -3.0387566 -1.9548603 -0.5927611 6.0872703 -0.39637133 2.329251 -1.3693526 1.9795332 -4.5888414 0.022651866 0.8684901 -1.84054 -3.301076 1.2741456 0.39587265 1.0566517 4.2671905 3.2932382 3.2870944 -3.2368505 2.1142044 1.1658864 3.3665445 -1.3614476 2.275794 2.72315 3.3261876 0.9773726 2.7087665 4.3400893 2.0108058 2.5359995 1.8836955 -1.1720471 1.4376879 3.1431224 1.714873 -0.14071545 -2.030778 -1.7950168 1.9835513 1.833951 1.2933488 -1.7247283 -1.2375598 0.4157714 2.7496965 -3.3105466 -2.0613043 0.6030865 -1.8794683 -3.9631383 -0.7502976 0.21112452 -0.22314364 2.1345427 0.6318351 0.4865218 3.243227 -1.658685 0.89428586 0.8770411 0.7894796 0.27320883 -1.3966289 -5.9707375 -2.840892 -1.1269802 -3.4815621 1.251483 -3.2028065 -0.6218328 1.0933597 3.0621397 -0.96703184 -4.137641 0.98009413 1.4325889 -0.8978605 1.9857864 0.5278032 3.6532378 3.2881901 -2.1654015 0.14295374 0.007933438 -5.339224 0.8310078 -4.008162 -0.64356893 -5.2479854 -2.0367758 1.7458918 -0.25400686 3.0845902 0.2402648 0.036268055 -1.3376427 -1.8035244 5.2379336 2.4693768 -2.381499 -0.7871982 0.20658195 -1.5887336 -3.3808312 -7.115837 -1.8371594 -0.45066977 1.5366341 0.33591157 -4.890005 -5.774626 -0.5649751 6.1899705 2.8932168 0.943828 -2.2067428 7.412077 0.89533764 -2.9127634 -7.9126344 1.397289 -2.062876 -0.72046065 3.963157	(+)-(2S,3R,9R)-pristinol is a bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a homoallylic alcohol.
21786118	-0.5350705 5.3801007 -1.4601725 -3.4082425 0.2696082 -7.5610986 -5.3779726 4.644305 -3.7803988 2.922916 3.3791294 -5.0502872 0.6271188 2.7823288 2.074542 -3.278085 2.2875304 0.70450145 -7.2908463 2.7517378 -4.901662 -2.1962974 -0.7168373 -6.8559012 1.9242061 -0.4393362 -0.30283898 5.5410767 -1.769873 -5.7811184 -3.2461736 -3.5041857 3.3357744 2.8088033 -0.45298427 4.490495 2.9659758 3.3243384 -0.3202533 3.6722217 -4.2692127 1.8089275 2.5766876 -3.1935687 -4.4772243 -0.64245296 5.396711 -2.2281282 -2.7498355 2.0451276 6.7031074 0.40674078 3.422899 3.704338 -1.4381052 -1.8019298 -1.5918459 -6.776305 -4.5757194 -0.2265688 0.3970521 0.10812574 0.016209774 0.23284897 -2.2263558 3.2470481 -0.83994275 0.327554 -0.76298666 2.8630311 0.9670838 3.6492522 -4.1766105 -0.31871098 -2.6044736 -1.0204349 -4.103527 3.0095348 4.8134084 6.941209 1.9322507 -5.142055 0.48718178 0.28615314 -2.238429 -1.551202 0.8750762 -0.0507057 3.6140938 -0.07361108 -1.4798595 -3.7569354 -0.2886214 2.1677544 -0.61904347 1.2205002 0.9704783 -1.3326384 -6.9078197 -1.702083 -1.8735429 -2.6212857 -5.0259905 -3.184395 1.6062447 0.07789789 1.1852791 -4.913387 2.472796 0.7104056 -1.467651 -3.8641837 -5.245817 -1.6556689 5.653468 -2.2404375 6.1978784 1.3293583 0.9015149 5.0569534 2.1554575 -3.0548422 -4.939053 -1.5960325 5.4555783 -4.615422 4.025956 5.02184 1.3423035 1.0766749 6.904353 0.18455938 -6.803195 2.875968 4.6557164 2.5540748 -2.6761491 -4.93908 2.3421729 4.1210814 -1.3167 -0.5553456 -0.67771405 4.102211 9.148017 -5.8668504 -0.4859708 2.0093176 -5.0867753 2.2730007 8.3446 -4.628521 -11.097457 0.28288364 -1.5295365 0.33938313 4.6752315 -0.6725311 1.759048 -6.284378 -2.6983075 -1.1276959 -3.1726587 -3.54495 4.40351 -4.786663 8.985287 3.733987 -3.4585724 -2.0828075 -0.8794974 -1.6919723 6.746633 -0.08224273 4.161082 -2.915495 4.3807044 0.30478045 -3.4534414 -2.4888449 9.064131 -0.8938025 -4.0585437 -2.009886 4.1720724 0.5809197 -7.1401954 2.8148136 -1.0422746 1.0469646 7.594675 -0.86575913 -0.49803865 -1.5761602 -7.560742 -1.1604724 2.6899576 0.9310907 -1.3117937 -2.1345363 -2.8474422 -8.793525 1.5467467 3.3748164 0.4011493 0.5086964 2.674185 -1.9243128 6.6517615 3.6610563 -1.8143685 6.9683223 1.9371355 1.5980345 5.183055 0.20819384 -3.9998126 1.4975634 0.646681 -3.1421206 2.0074365 -5.662895 -6.8024583 -0.5084347 -8.285644 0.8100965 5.3080597 -2.3707345 -0.07090719 -3.0638218 2.0242624 8.178294 -0.35751435 -1.481962 -1.264409 0.82645684 -0.2378883 -1.4072931 1.7611535 0.00266397 1.5241067 -3.5093126 -3.1899328 0.84061825 -1.1623945 -4.13704 3.2362344 1.656828 -3.6188407 3.0643487 3.606481 5.4690495 2.0964987 -0.9340203 -4.2090263 0.8478516 4.0181165 -4.0555663 1.3360665 -6.842931 -0.16580734 -3.7169335 -3.7854843 2.2689967 -4.7667856 -1.0000137 -1.6857882 1.465052 1.0202605 3.2348623 1.5275378 0.082837015 4.1517334 8.499241 8.051276 -4.3533225 3.1616359 3.61706 -2.4309883 -0.5644095 -5.925768 -6.0197067 -4.218472 3.56096 2.5828674 -3.196034 5.725828 -0.62208664 3.3250225 -2.5084875 5.283915 1.3840723 4.7339907 -3.143235 1.2333877 -3.731459 1.8267344 1.4520344 1.6814889 4.295951	Amfenac(1-) is an oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of amfenac. The major species at pH 7.3. It is a conjugate base of an amfenac.
20186846	1.8743141 1.4561713 0.9231482 -4.6187863 0.18723935 -3.153581 -1.1176791 2.93503 -3.539953 2.1126916 2.6515088 -5.612101 0.61467654 -1.0801158 -1.7020917 -3.0988688 -1.4383149 0.910942 -4.42476 0.21632004 -4.810291 -3.0632055 -0.5509609 -6.5898414 -1.5867388 2.8715787 0.9652353 5.3296413 -2.9076915 -3.9578812 -0.31743363 -3.7923474 -1.4339098 3.6142113 3.859532 2.9820478 -2.402626 6.099437 -1.4767914 5.1533318 -1.3884354 -4.1191087 0.015864067 -1.1093354 -5.4369836 0.20449482 -0.7561251 1.3128619 0.055730358 3.509427 3.9291532 1.5687205 2.7793226 3.471396 2.179142 -2.8826325 2.2366588 -1.3940521 -0.07575385 -1.5680522 -0.5838729 -5.739963 1.6114292 6.3227844 2.0450246 1.1956489 0.96368325 -0.7286355 1.752974 -1.2045963 0.0969134 -0.21477297 -3.9963932 1.5048379 -2.2324603 -0.17383182 -0.9513114 2.767206 0.43101674 1.3412014 -3.6578414 -1.1931609 -0.5782415 3.6775079 1.5681746 -1.4662153 1.4921756 1.8638757 5.602641 -1.729461 0.40454012 3.4568288 1.2391863 -0.30402988 -0.3786378 1.4204897 0.33712357 0.34915107 1.6807573 2.8130362 2.4607148 1.7657634 -2.377994 -1.1594125 -4.7643456 2.1823993 -0.17999355 0.42803913 0.538023 4.56608 -2.9670615 1.2390287 -4.908414 -0.49235135 0.61200655 -0.4518451 0.74215907 2.0090985 3.1417894 4.471043 5.9677024 1.2186899 -3.306606 -0.54631126 0.4888187 -6.237709 4.2586703 5.976581 0.44055694 1.8062693 6.5817175 -3.402087 -3.4720757 2.3622081 2.590588 -0.87647146 1.5666598 1.2952155 8.214833 -0.7551743 -3.543224 0.36660323 -0.8925333 3.0184393 5.2172365 -7.6785283 -1.6969186 4.507366 -2.7488935 1.169095 0.33877283 -0.2794677 -4.9176564 1.6605145 -1.3166878 0.40309745 3.424088 4.7003417 6.259376 -0.03087661 -5.433559 1.5182643 -2.3937273 -4.866257 2.5332294 -1.3640875 3.2495933 4.423026 -2.857828 3.1719835 1.539811 5.333898 -0.66364056 1.6074595 -1.4170736 -1.0841668 6.350662 3.6109002 -5.4315524 -8.035226 2.12766 0.7393743 -2.2457423 1.2741138 3.7727575 1.7663951 -2.1103613 1.6946225 2.7818296 5.4236493 2.3658772 7.479546 -1.7029487 -0.62269306 -1.3086922 0.37990892 0.87958515 3.206052 2.326495 0.24305035 -3.796889 -0.41617286 2.0435135 3.495076 -0.113719985 -3.1538198 1.2959979 0.34375942 1.3015232 1.4954886 -2.0610642 -1.266018 1.4441124 -3.5785723 0.34513915 -0.9001458 -3.59441 -1.6324412 3.5247238 -0.9915319 -1.7416753 2.5268693 -3.081302 2.830754 -9.216043 0.77165955 -2.128265 0.6098439 -3.8474023 3.0857253 0.37119907 1.1270776 -3.045018 -2.744698 2.3796504 0.28546116 5.637755 -0.6291599 -1.4374157 0.41203475 -0.12776448 -0.12412936 1.8679323 -1.4446278 2.5530448 1.0608917 0.77097994 -0.3901361 -2.8383262 1.8303665 3.6888912 0.12941948 -0.74248797 1.4638976 -0.019107506 -1.2941716 3.352397 -2.7157226 -2.4032388 -1.6629012 1.6795444 -2.7071056 -0.3369864 -1.9849461 2.9356945 1.8619621 0.4782961 -2.669157 4.1863966 -1.32651 -2.04731 -2.30168 2.2094717 2.3408642 1.6649181 3.007614 -0.25902012 -1.106066 2.0779865 -2.387034 -3.7003326 -0.11550891 -1.5985112 -0.6782414 4.679891 1.603257 0.7878618 -0.9905105 2.60253 1.5727866 6.1796045 2.274059 3.4215953 -2.1335468 0.16131733 -5.800677 1.2798507 0.28840154 2.4907596 2.862414	3-methylundecanoate is a 3-methyl fatty acid anion that is the conjugate base of 3-methylundecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-methyl fatty acid anion, a medium-chain fatty acid anion and a fatty acid anion 12:0. It is a conjugate base of a 3-methylundecanoic acid.
11250029	-3.0686524 9.411929 -5.9626594 -7.2198753 -1.8312365 -10.945021 -8.824976 7.4495044 -4.3131886 3.7545896 9.547065 -15.001497 3.521792 13.643233 6.154608 -6.308606 4.3055096 -1.3018044 -19.508858 9.660314 -8.936743 -5.6808004 -1.3111818 -11.792584 -1.4141968 0.20045191 -2.010917 12.127643 -4.131811 -11.729596 -0.2815863 -1.9976447 5.965609 9.471295 2.6923456 9.247637 2.1976879 6.054164 2.4657605 2.2045724 -3.9151103 4.875901 1.35268 -11.354222 -5.684952 -3.1992564 11.201613 -5.5364265 -0.92375267 7.111767 11.573466 -3.51437 3.365595 8.309305 0.3949454 -2.2163868 -2.9241865 -11.177646 -7.767364 -1.9532565 -4.989922 -2.5076334 0.47252193 6.957321 -6.594833 5.5731544 0.2989846 4.1231203 -1.4671729 5.0211115 1.921661 5.7741685 -8.371956 -2.3974402 -5.9274487 -1.4302474 -9.092145 9.391453 11.523788 15.590955 0.19239737 -6.216514 3.0457363 4.3494964 -0.18702675 -2.2888658 2.0984373 -2.1104603 11.65437 -4.9894953 -5.9335995 -6.745146 -0.44309634 1.5753123 1.2100208 3.7480376 2.3867526 -0.98228335 -9.500075 0.23791453 -1.7414799 -8.509553 -9.28312 -4.4470415 6.104168 -0.82835174 2.697557 -8.696144 0.29198694 4.2808213 -4.0429325 -5.2692695 -10.437506 -4.7493477 9.626882 -4.8365436 10.000019 4.500385 2.8202124 11.369268 4.1354594 -1.4949007 -10.329861 -2.4607978 11.062185 -13.231119 13.262994 9.604069 0.7084898 2.129055 14.754703 0.88720137 -16.744322 5.898049 13.678659 5.022433 -2.93476 -5.7363005 10.817286 11.171312 -4.5652704 -1.9312491 -3.8131113 6.497463 17.654057 -15.336671 -3.6315105 5.6114616 -11.74746 4.2301154 13.123799 -6.8041253 -23.1194 3.295249 -3.1930296 -0.20056346 9.673695 2.7432022 2.8292003 -14.6155405 -5.4885206 -0.9997208 -7.693049 -5.2974477 9.525518 -10.557588 18.451517 9.482405 -5.504733 -2.3175094 -2.434762 -0.904647 11.974972 -1.2859632 5.2954674 -7.196056 11.159443 5.056893 -8.816324 -4.144332 12.572545 -1.594229 -9.067848 -3.0319917 8.939203 -0.06460956 -13.619636 7.6411467 -0.63414013 2.1845274 13.9895525 1.2527395 -0.1607987 -5.825231 -8.39169 -3.481771 3.3568292 -1.5130273 0.21908432 -2.9429803 -0.22052707 -13.204518 2.7029018 5.345021 -0.27129358 2.6936233 2.851701 -3.1382046 10.945783 7.8694453 -1.3981898 13.225548 4.7003207 3.4671743 10.479319 3.5047176 -5.2541327 8.930052 2.2567124 -2.8424084 3.2428288 -12.913238 -13.359042 -1.7258987 -16.63583 0.91313535 9.400954 -6.2751575 -1.133663 -5.554102 3.845071 18.729876 -1.3299651 -7.214283 -1.4581003 2.9093997 -1.765544 0.07023782 3.2086475 -0.14360747 2.8984919 -7.818522 -6.2562943 1.3459386 -3.4384067 -8.125214 7.5051937 0.8755398 -8.857885 2.8685145 5.456614 8.0657425 8.055246 1.0176989 -6.97254 2.940737 7.298518 -8.526022 3.178181 -11.333856 -1.643903 -6.5607424 -10.361546 6.6267695 -10.129085 0.86141944 -1.0334331 1.6721588 2.0353425 5.2928805 0.25399685 -2.2797124 4.037594 13.713818 16.790142 -11.04681 5.262159 9.275189 0.190839 -3.788353 -12.793458 -11.142347 -7.811362 11.113893 8.883475 -6.960965 6.5032616 0.9956373 8.086995 -3.1011891 6.2828207 1.1208843 10.444598 -8.567628 2.6002824 -9.340065 3.1918628 2.7322412 1.2946267 8.554868	Eluxadoline is an amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of irritable bowel syndrome with diarrhoea. It has a role as a mu-opioid receptor agonist, a delta-opioid receptor antagonist, a kappa-opioid receptor agonist and a gastrointestinal drug. It is a member of imidazoles, a methoxybenzoic acid, a member of benzamides, a L-phenylalanine derivative and an amino acid amide.
86289464	8.426674 15.706686 6.359907 -18.885288 5.732416 -13.507606 -7.9915185 16.23922 -13.301757 11.602956 17.853848 -19.033476 6.632832 -8.380098 -3.1836233 -12.153899 0.8740473 16.655207 -26.52283 0.40485206 -13.634726 -9.65503 -0.20678237 -33.913822 -9.244515 19.293787 2.5222588 25.130033 -17.16674 -16.609348 1.6139765 -13.13571 -3.8939316 16.390501 21.850666 15.810032 -10.618563 37.396618 -5.2794676 17.796898 -6.297887 -22.200392 -3.3899274 -9.42488 -28.452904 0.99162203 -4.8094797 8.5153265 -3.4141092 15.87556 21.531271 10.227324 16.788809 15.406948 13.817847 -20.679222 3.211599 -3.767743 -0.27670678 -10.526433 -3.9135334 -27.330282 3.8853207 34.13299 14.492299 2.1864495 0.24081674 -5.1092215 13.384166 -5.749542 0.64906317 -2.7381625 -15.708067 16.298197 -5.670949 3.051894 -6.6282535 17.332525 5.5837593 5.1518764 -18.032352 -4.9723353 0.64651585 18.719097 4.919636 -0.5586972 8.966072 9.261473 33.408947 -18.70816 6.3591847 16.524694 18.029892 -2.448353 -0.6886742 -3.6724987 8.137082 -2.8855448 16.272482 18.378317 15.436981 13.509187 -14.260781 -2.1406157 -24.455732 12.756707 5.374345 0.16081907 10.294801 27.072578 -14.253537 12.151586 -24.54952 -4.099786 3.7267885 0.57032514 -7.716221 10.293623 15.890173 24.672546 32.584957 7.964585 -16.441172 -1.4126835 13.423991 -43.11854 22.952112 30.793602 2.2615936 22.728102 31.676407 -18.641996 -12.3039 14.022434 21.946259 -7.6762652 11.993864 8.109846 37.335384 3.654383 -16.251665 2.2683117 0.30828786 13.724482 30.04449 -42.461212 -12.071836 31.583452 -25.276812 3.8584416 8.802365 0.19732796 -20.276157 7.484669 -14.24089 10.324757 16.959917 30.101702 41.981228 -5.5486608 -30.573206 6.421069 -17.713829 -19.293858 22.31763 0.4499159 17.288593 26.174692 -16.622185 19.223475 12.688448 23.824018 -2.8947344 3.4856982 -6.9216743 -2.8849008 38.450577 13.848815 -30.530207 -32.101124 3.8916905 4.098331 -12.638171 4.139774 20.429 13.229577 -4.8487353 1.2479502 13.2667675 21.96564 6.1425447 36.36631 -5.301612 -2.833799 -1.2196926 4.636448 6.4005623 17.590284 11.844811 4.810677 -20.028154 -3.0640388 11.06063 11.184383 5.238874 -18.274414 2.4811974 0.4904504 1.8000977 4.6242924 -12.429764 -1.5854248 14.210984 -25.264502 1.7105861 -2.5067916 -16.950977 -5.3379545 26.289755 -8.237718 -10.011424 18.359121 -16.275953 13.952112 -48.506573 6.3050413 -14.986896 1.8985145 -16.106577 17.358564 2.8887722 7.1468477 -15.339127 -15.100082 3.0522308 2.7737174 32.881363 -1.4154623 -13.101618 -0.28183907 -1.4408221 -5.703694 9.226036 -8.150905 8.865222 8.1332 5.6168475 -6.964705 -9.809759 22.93031 18.256645 -2.7660074 -1.9649187 3.1990945 4.2196994 -7.7383385 18.20581 -21.58409 -17.970749 -12.174606 6.0659084 -16.555273 -3.236332 -12.360747 17.481647 -0.9588741 3.4574342 -14.787191 20.906288 -10.617917 -14.187195 -8.512097 6.779717 4.4986773 4.506667 31.958714 -11.586326 -14.170596 19.457533 -10.4777 -12.847875 -1.1629122 -10.620488 -6.001876 23.779762 11.290068 5.777304 -6.8611 17.94458 13.904119 23.03872 4.9618845 16.195126 -1.3015056 12.183667 -17.609339 13.104536 1.1382687 10.565491 14.451082	N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
53477566	2.211915 16.982067 -1.1468235 -20.861485 -8.142286 -25.80745 -5.2693644 13.15718 2.676183 22.89113 16.480434 -17.47685 7.631699 16.106733 13.835023 -19.676332 16.694628 -3.1660953 -51.913708 -3.2038436 -4.4441643 -25.232718 -21.003593 -27.004894 -19.751532 -0.33949226 8.128306 45.648003 -12.018247 -20.355255 -2.9934351 -0.6025878 9.48715 13.450924 40.3535 11.083782 -3.77332 21.43418 1.8818184 -1.5678192 2.8357048 -5.166313 -3.5769322 -18.94976 -25.377308 10.094867 0.32944858 9.985125 -3.7466466 27.917606 25.880344 -12.349475 29.257738 22.984545 27.596375 -9.005452 -11.563082 -0.3907043 -8.344108 -20.138678 15.889681 -22.828903 4.62886 34.045937 -14.979682 8.783583 9.597853 -5.939519 21.080873 -7.201024 13.529961 15.691461 -37.660065 11.799127 -6.547685 -1.7937976 -31.060186 17.721043 8.960912 -10.110862 -21.562696 -5.9985 -11.278196 12.090488 7.0701876 -0.5297642 14.097375 -2.912075 23.933926 -10.613502 -3.9287124 7.8945527 24.617224 4.388221 -2.8512774 -5.5185633 24.002632 2.0557637 12.519071 -6.3462877 17.978863 0.51218057 -30.359165 -11.576634 -5.3894343 14.917376 -1.3163402 -2.6901107 17.649103 17.225906 -17.085688 10.996365 -23.769861 -5.8838644 6.033929 -17.246513 -16.409927 11.216538 23.77153 35.80803 32.460518 6.953121 6.532334 8.633246 9.214955 -55.214737 36.316452 30.250637 -15.058105 30.45785 15.437851 -2.0781887 -33.06126 28.235662 43.184822 -2.7111025 5.755724 6.577649 58.060753 34.64189 -24.440739 0.8542341 -0.32691765 21.407127 35.212635 -63.408226 -13.557317 25.05399 -47.500057 8.512178 -3.229937 2.6341052 -48.0967 18.618723 8.625491 2.360721 31.924986 41.30544 56.87024 -20.217878 -50.290745 11.418979 -17.193811 -22.774755 13.09145 -5.550252 30.465853 31.035404 -26.576572 5.8966727 18.682129 36.17872 4.39827 6.2371874 -18.292555 -8.23201 42.189976 30.894632 -14.4924345 -14.775667 -9.516567 2.769513 -27.043642 -2.5867677 24.429817 4.986889 -6.5448346 -6.602138 3.4202027 3.680249 7.3018036 38.71713 13.592277 -5.3836083 2.7295828 12.303556 19.735977 1.8592359 4.7520275 13.249407 -4.0862575 -0.21640919 19.148132 25.270014 3.695964 -5.975578 3.3356462 -9.171545 8.5819 11.368126 -13.428085 7.9753575 -6.2625804 -25.940538 5.529466 0.0065161437 5.3007126 -0.6050809 28.039167 -10.821617 -5.1246057 20.182491 -17.818996 20.024761 -35.056225 5.3752522 -18.807076 8.7984915 3.6195982 9.851839 4.078426 9.546196 -9.255785 -13.336732 5.614495 3.9678638 22.255754 -15.662897 -23.340164 -25.906874 -7.037105 8.354623 -0.1689237 -11.890415 3.8764575 11.10694 -0.72287405 -7.028941 -9.956788 20.078005 11.242921 0.32144362 -2.9505098 7.7503552 11.589173 1.0590185 12.66842 -30.127419 -14.636135 -3.4859898 -11.495743 -31.765228 -8.788374 -0.67977697 5.6351285 12.855086 17.631258 11.374525 18.84361 -8.891357 -11.956535 -3.9197893 12.949963 4.681948 15.709646 33.249992 -3.6686773 -6.821975 16.523563 5.454568 -22.42074 19.698898 -17.337118 -6.20331 24.587694 -12.604104 -7.64795 -10.21035 36.314316 21.358429 23.65448 3.0095704 27.688652 4.891314 3.236016 -26.383284 2.2847915 9.678166 14.481522 9.734469	Beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol is a polyprenyl phospho oligosaccharide that is a disaccharide consisting of two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).
10741413	7.621755 7.997016 -1.4414536 -1.6590399 -6.915123 -6.150614 -4.6558633 1.2974764 -0.87512624 11.90852 5.933338 -7.261554 -0.83753484 14.667739 1.8632159 0.31869388 14.728013 -1.6549196 -11.503828 4.9299216 -8.773932 -8.244975 -7.505244 -7.5830054 -10.434403 2.418285 4.0082564 19.070322 -1.3956629 -3.747353 0.92744577 1.5738605 -0.34142312 8.623321 15.021297 0.3144923 0.64530444 2.9962716 -5.2485323 1.3964128 -5.047013 -2.0793276 10.432805 -1.6265178 -4.67447 -2.8469954 3.9977074 -0.99979687 -1.8644733 6.306722 7.7437634 -1.5850497 7.009252 0.9158943 3.4825468 6.7351165 -0.597525 5.2625732 0.59886456 -1.712292 6.3103557 -9.237207 -2.6728442 12.148847 -0.4694242 -1.0896633 3.5026329 3.8978636 2.750323 -6.845482 -0.65426993 3.4343278 -7.45728 0.277781 4.5307117 -4.204019 -6.0506954 14.310752 6.4528284 3.289043 -4.2530584 -1.5721153 0.1945976 9.304599 3.5523133 -5.5487103 4.6996484 -4.1661673 16.148962 -6.898737 3.3891034 -2.2545962 -0.5209273 1.9796019 -3.917812 4.004424 0.8964997 2.9246008 -2.867692 0.8953459 4.6329627 -5.7743626 -9.136821 1.1920469 4.55429 5.9074016 -7.450262 0.7449795 -0.06313117 8.3412285 -9.408747 2.465176 -1.1156064 -4.6246886 4.1329436 -7.0044847 -4.6190414 -0.5669725 9.159056 11.072411 4.959805 2.4916906 -3.6482568 -3.3689842 4.8247004 -13.731668 11.370271 6.609557 -5.7538843 10.669776 5.2388515 -1.5672102 -12.061251 2.2132564 12.322253 1.3591185 5.1300015 4.2590647 10.773272 8.097068 -8.821265 0.060800314 4.280838 8.205398 7.576531 -8.392828 -8.818192 9.379406 -7.958917 0.38576883 -1.8867084 -4.9925747 -11.523619 7.531197 3.805332 -3.4283695 4.377941 6.940187 10.205219 -4.840442 -6.853448 5.3728113 -6.6631737 -6.06138 -8.430651 0.11895248 12.733753 5.6823125 -3.6430247 -2.4808006 -0.17169654 8.741974 1.2017323 1.3365898 -1.3707497 -3.3769846 3.098 8.978778 -3.8571227 3.815419 1.0043652 3.0285375 -7.610556 -1.6958691 4.668544 -1.6965882 -2.504406 -1.8127551 3.1700797 3.2070444 7.4907484 8.686411 5.763447 -4.8484144 2.2489634 6.8604794 5.9212728 -1.598249 4.001951 6.2439585 3.9214258 -1.5479691 6.50987 6.962957 2.071092 2.6627734 1.3866751 -5.4571 3.8177118 2.864158 3.2599666 0.4919349 -3.49558 -5.468987 1.3608392 3.1659424 0.24649069 -5.1807 3.1452363 0.06121124 4.5575066 -3.720882 -3.5974927 2.7147725 -5.960089 -8.002181 -6.461131 -0.47559127 0.30776998 5.2379727 2.1502707 0.45325685 7.237673 -0.1975786 1.5827636 1.1745498 5.8771906 -0.5773673 -1.8429492 -10.730884 -6.909498 -4.172163 -4.4186797 -0.5101659 -2.3622952 4.678128 0.1610559 1.8904523 -4.2340937 -2.573986 5.239186 6.6028767 -0.93970954 5.724835 1.0977206 5.6424165 6.2709465 -7.371753 -3.340397 1.4166081 -6.423509 1.6858253 -5.565406 -2.214664 -6.40638 -1.7899036 6.5293493 -1.5847564 7.3847237 1.4590352 -2.7534683 -3.0513885 -2.4426966 8.104875 6.107738 1.4809481 -3.1077387 1.5669341 0.32388756 -6.4271708 -14.057784 -2.055343 -5.3204794 -0.4896355 3.284526 -7.153564 -11.176132 -5.006435 11.568574 7.849219 3.2834601 -0.37488252 14.717 0.91615164 -1.7562449 -14.155459 3.5135968 -0.51502883 2.3223474 5.185056	1alpha,2beta,25-trihydroxy vitamin D3 is a hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has a role as a human metabolite. It is a member of D3 vitamins, a hydroxy seco-steroid, a seco-cholestane, a secondary alcohol, a steroid hormone and a tertiary alcohol. It derives from a calciol.
189586	4.449737 12.033516 -1.9070244 -2.8280122 -6.008024 -16.30115 -9.495212 -0.6471338 9.5479 11.64591 5.3733854 -9.049315 -5.733903 19.689205 4.8866878 -3.324504 13.728233 -5.4170194 -26.380297 11.481904 -9.199552 -20.600008 -15.139613 -3.0907316 -14.726985 4.3469806 2.8544009 20.509232 -0.1681153 -10.191029 2.8607147 -0.96016973 0.81453425 11.95714 20.41573 1.8595631 -1.728024 8.903831 -6.1186113 -2.2465587 -9.459335 4.3384314 11.86995 -4.5682645 -3.2816963 -7.22387 3.5355887 -0.1754466 -1.2554903 16.273266 12.15589 -6.267253 12.793399 -0.49509144 9.145522 7.3641605 -1.4348603 7.393307 -2.7698152 -1.0700223 9.553366 -12.002391 -5.1685157 13.556087 -6.1436777 -2.9501739 6.774604 11.269165 2.1936183 -7.9784756 -3.9052858 5.2687554 -11.08796 0.63871956 5.470052 -8.267579 -10.586711 18.54987 4.984012 8.8277235 -6.3570137 -5.7459836 0.9136248 8.610474 4.4086375 -8.869651 10.572677 -3.5754952 17.935543 -9.529116 2.9338264 -2.7183588 -1.4912391 0.98332584 -4.133761 4.2330008 4.605931 5.223891 -4.8842316 -4.623081 4.299884 -12.374724 -17.624674 -0.5654991 14.038297 7.3874044 -4.748767 -6.5776978 -5.007509 7.5833483 -11.882739 3.959312 5.9059267 -3.5954533 16.97332 -9.9488 -3.4622724 -0.013120899 11.571662 12.482414 9.33451 3.2460434 -11.670028 -5.410694 10.775066 -23.68657 19.343895 7.6557674 -11.521315 14.332644 6.1578484 4.805025 -15.109825 8.918656 24.167421 5.763174 9.752655 4.427951 15.231928 17.381819 -8.895991 -0.3879954 0.04643748 6.9213576 13.583751 -10.340193 -10.892474 12.61068 -13.04818 -0.7673702 4.0899134 -2.3291986 -16.681656 5.055749 3.3368716 -0.80653626 16.882254 10.310682 13.217629 -8.643369 -15.151902 3.9040093 -9.799757 -7.5331173 -5.09253 -2.9462688 25.590899 6.6484327 -12.611787 -4.1238317 2.9797018 10.567005 7.1345253 -1.3273398 -5.3715186 -3.683369 7.1722045 14.612859 -2.382286 4.1320977 -7.4666843 7.31893 -14.681217 -2.0796688 5.0414896 -1.8943743 -2.7782667 -0.14450155 6.503678 2.6298907 9.34686 9.67147 4.235461 -1.6738998 3.1610801 4.3455896 9.355183 0.8318438 4.5314703 6.077937 2.9056907 -3.688416 6.6201982 17.032255 5.942197 5.798454 2.8827333 -4.2968526 4.325516 8.8860035 2.7304692 -0.19864205 -7.580908 -10.245942 -1.9912592 6.2739635 -0.2789636 -1.2800397 1.0762396 -4.096656 3.1228762 -12.661673 -4.920973 7.2077045 -3.7599106 -12.831655 -5.6571593 0.98396695 3.1563215 5.6830196 2.524431 3.788234 9.480155 -1.5972863 0.9529769 0.6892159 11.405656 1.479772 -7.6708612 -13.109703 -8.022433 -4.9636393 -9.8407 1.3664273 1.3323847 -2.3083575 0.10324497 0.41678184 -5.553246 -9.964209 6.3659554 4.2874193 -6.413897 6.8450665 4.7495427 11.347551 7.672324 -10.801262 -3.5058956 3.4756365 -10.185578 -2.248706 -3.5420055 2.49453 -5.9175644 -5.7639794 5.20363 -2.3809175 6.448504 -0.14003299 -0.376988 -1.436097 -5.102585 6.622517 17.43794 5.8385115 0.69371533 -1.5121435 2.037334 -2.572844 -11.454103 -4.957653 1.1409434 5.5537333 9.035343 -11.9449415 -17.940182 -2.0249813 17.914381 7.097195 2.0181663 -3.8475926 25.887062 -1.3025064 -1.8474076 -21.020075 4.7777905 -6.049343 3.580856 9.759313	Sitoindoside IX is a withanolide saponin that consists of withaferin A attached to a beta-D-glucopyranosyl residue at position 27 via a glycosidic linkage. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a withanolide saponin, a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a beta-D-glucoside, a monosaccharide derivative and an epoxy steroid. It derives from a withaferin A.
16134407	-11.831307 18.88877 -18.397226 -4.71701 3.0862 -29.911667 -20.610907 4.500517 -6.2701583 -1.6531051 18.371536 -26.022303 -1.1753504 19.208961 10.13604 5.823077 14.278183 6.234608 -40.62913 17.921574 -22.374842 -20.690716 2.1273632 -23.0986 2.6604984 4.9829073 -2.1233613 29.02714 -6.9407797 -14.237078 -6.8478293 -14.522107 25.911915 24.800375 1.3733401 20.36855 3.0435712 1.7745689 -0.8357623 0.9036689 -9.156269 2.5416505 0.34682494 -21.109518 -4.361761 -13.4931135 26.584122 -13.749956 1.027428 18.882027 17.561396 0.7515059 20.774746 14.296605 2.3520994 8.678652 -21.59247 -10.819507 -17.958776 -5.6417913 -4.6831117 1.8611244 -0.04555179 10.83724 -9.993163 2.12348 11.047285 20.143646 -6.802497 13.318665 8.886086 16.937342 -5.8935122 -7.833132 -5.0286474 -15.1043 -22.299112 26.761007 36.43458 31.410046 7.3648562 -20.738104 -0.89602923 7.847621 -0.5143895 -7.558819 0.587991 -4.348254 35.413914 -9.748192 -3.8700125 -22.081182 -4.3801637 12.182425 -4.609751 16.68569 -1.7769421 3.671274 -25.864918 -2.2772863 3.0856574 -21.44108 -35.263153 -10.637277 27.356852 -0.53096 -4.5204244 -12.054909 1.0383887 12.416469 -12.41521 -21.720942 -14.846199 -7.6951895 26.189613 -16.461845 13.497696 3.2772753 5.24399 24.329763 10.710238 -12.8828125 -24.265717 -9.666329 32.16642 -21.452757 30.720943 18.532288 -6.01191 13.641432 16.940392 -3.776077 -35.509686 18.638546 38.020443 15.822365 -1.148151 -14.628948 15.414965 24.585827 -4.1625094 -11.065627 -0.1354619 17.010614 34.75567 -25.20459 -11.560053 15.19661 -28.453112 0.7882646 27.684855 -11.662237 -48.820286 4.032106 -2.0352046 -2.7852185 34.277386 -1.5523294 -5.3533373 -29.235533 -9.555924 1.2282019 -24.912853 -12.078465 16.520937 -23.098112 49.2842 20.255598 -19.808002 -23.243214 -14.754974 4.4874225 31.522774 -12.237278 9.375973 -15.647746 14.069624 7.1062245 -16.30936 8.783047 17.66842 -2.6966817 -26.396439 -15.627111 21.515594 -7.6268144 -23.395525 14.986582 1.9551119 1.6900406 31.817358 1.1349312 5.1159616 -3.9428566 -27.148705 -3.1807697 18.086596 -9.195176 -7.939152 -7.2802234 8.581618 -40.812996 15.528593 14.439358 3.6381013 5.1591415 -0.67891985 -9.328285 17.937641 5.503001 -5.527025 26.335154 11.447671 -0.62561715 22.789858 7.117866 -8.127876 3.6835773 -11.151197 -7.9751563 21.329165 -35.6967 -22.219715 -8.95649 -25.166693 -6.605925 17.867943 -23.766819 2.328742 -12.598776 15.806019 29.9909 10.11614 -2.0545616 -9.968723 2.8794656 -1.5666953 2.9388492 -0.89109623 0.82032716 3.4241564 -29.096218 -16.815075 8.833712 -4.8514886 -13.960061 16.375574 3.567242 -14.355613 3.7468777 17.738304 27.535963 7.0839386 0.68473727 -23.34331 -1.0845574 20.416878 -16.180065 6.582772 -20.949343 -2.1355221 -15.70455 -20.812656 11.816457 -31.85484 -4.852354 -2.4139702 7.5145874 10.166572 13.908697 12.413489 -15.863167 1.1867617 38.948444 37.62203 -22.18483 12.055028 20.30201 -8.609515 -6.464091 -43.170303 -24.625614 -18.351286 25.8057 19.066776 -15.880805 7.8974705 -0.6654167 24.63783 -4.319626 6.523778 -0.058395132 25.454031 -16.912867 11.145442 -14.784604 14.101325 1.2352691 4.62433 12.441943	Chloropeptin I is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C7 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a peptide antibiotic, an organochlorine compound, a member of phenols, a heterodetic cyclic peptide, a cyclic ether and a member of indoles.
443242	-0.7322532 8.251914 2.2281308 -0.8125046 0.07234336 -14.113346 1.9127917 2.232746 6.196513 2.410172 2.0183942 -5.0071855 -4.67942 5.0824285 1.6564536 -1.2099628 2.9771087 -3.2444155 -16.517454 8.735702 -5.7124443 -9.553142 -7.3616767 -4.391609 -7.4165397 1.5149502 0.7819384 4.566234 -0.47136724 -4.072743 0.33329064 -0.7175356 2.3071222 6.1347427 10.771096 2.2933493 -1.7974031 7.0282516 0.6732114 0.38720897 -7.19194 2.5350323 -2.8962939 -1.5551418 -5.1729107 0.9175083 1.2589637 3.1123624 -1.1540755 9.856171 6.5606155 -0.7217682 4.7949233 1.6263436 9.699088 -0.6527788 -1.7859976 4.3017883 -3.10611 -3.4048023 1.5176256 -6.004165 3.5154545 6.6095157 -4.212446 1.3629113 2.7811036 1.5615138 1.6197957 -2.8744755 1.1333094 5.0252776 -7.120172 3.2765589 -0.24530572 -2.423136 -9.795779 6.9942193 -1.1464012 2.790462 -4.6337905 -5.063302 -3.0111907 1.5947282 1.5482558 -2.285957 5.9278836 3.499134 6.455215 -2.3144548 -1.3640983 -1.6387134 1.0999203 1.4105171 -1.6377323 -1.083941 6.4936423 0.24801998 0.6133671 -1.2708246 6.9759398 1.7726519 -8.671802 -2.301753 2.210731 0.21652672 -0.52078676 1.6594211 1.6568983 3.6088042 -4.6885676 0.044202417 0.6731924 -0.9486487 7.989114 -4.6279364 -2.7727628 2.1314902 5.777965 4.747159 6.5689297 2.0942123 -10.957439 -1.6154906 2.8409245 -10.649847 10.805789 7.693292 -7.070174 5.303457 1.7677331 3.23143 -7.956805 8.953996 14.68613 1.8844442 4.7224207 -1.1626776 12.394004 6.9758005 -4.1516604 0.4010109 1.562076 3.9148402 15.440252 -7.563851 -4.9070797 11.331097 -8.255153 2.7721097 7.4303865 1.740773 -8.930822 1.7709564 -0.18135153 5.783682 12.269862 7.898344 12.320289 -3.6453118 -10.697012 1.0687786 -6.516233 -2.1333268 3.0097046 -3.841305 18.507296 4.175962 -6.4721785 0.15352228 4.934891 7.556422 6.023439 -2.4312913 -2.201705 -0.46994117 11.702669 7.170496 -1.2864075 -2.1739454 -4.387552 -0.4925856 -7.1263022 0.5231208 3.719956 -0.18412301 2.7871463 -4.7738404 2.4698474 -0.528346 5.786685 5.771445 3.1777704 0.6707522 -0.7902504 5.0307918 3.0624878 1.0608479 -0.8609501 -0.5048742 -3.4203794 -0.5992818 5.4758477 8.029992 3.6187158 0.27067113 -0.94619477 0.5576157 2.0859725 6.475964 2.215284 -1.4185175 -4.916561 -2.1551719 -1.799586 3.9000587 -3.0165699 1.8504884 7.4978733 -3.154289 -3.587162 -0.9038179 -1.6154867 6.8035755 -4.576893 -5.945097 -6.647537 2.8534086 0.5581673 2.309374 1.0607278 3.3799849 -0.89886594 1.5368252 -2.049817 -1.0031701 7.6321845 -0.7785875 -7.9683595 -3.5338655 -1.477788 -0.8782642 -1.1044244 -1.7767041 6.8610992 0.042336076 -1.7527239 -4.2703934 -1.1021503 -0.9126673 3.6038 2.3480248 -3.0799537 2.946361 3.1684258 4.3692055 0.54916245 -9.985741 -3.3082757 2.9155688 -3.5836656 -4.3118854 1.8429152 -0.55320334 2.6327846 -2.820194 5.798716 0.4723701 4.253402 -3.5830717 -0.058753345 2.0347235 1.910773 -1.6478591 10.661978 10.615138 -1.7031124 -7.3454547 2.3978875 2.799224 1.5123192 -3.311542 -1.0268681 -0.25980636 6.6261306 -5.999873 -1.6306274 -2.8201184 6.582001 1.2310989 4.2809057 -5.4149957 9.84525 -3.491054 1.8132901 -7.888306 -3.1024704 -1.011229 6.548374 3.9498012	2-(alpha-D-mannosyl)-3-phosphoglyceric acid is a is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position. It is a conjugate acid of a 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-).
11811	-1.0398539 3.608164 -2.5299015 -3.066601 0.76033384 -7.077859 -2.3371902 3.5740325 -1.974559 1.3107885 2.732456 -6.6838145 0.3123204 1.2155755 0.7794415 -1.3218853 1.267756 0.24723274 -8.929797 3.2954268 -3.5476284 -4.6428194 -0.494061 -5.0620656 0.813478 -0.10256546 0.045651723 3.7912283 -2.1855621 -4.324781 -0.5210681 -2.1942189 2.495424 3.606598 1.3332379 3.807217 -0.4062811 3.0796523 0.9777018 2.851953 -2.8412044 1.5659523 -0.23058031 -2.271504 -4.4492207 0.48953778 2.5528994 -0.12185773 -1.5361071 4.1487436 3.9688616 1.2576951 0.8545278 2.2830734 -0.66753435 -0.24908085 -1.7198291 -2.6618814 -1.6798068 -2.2884576 -0.927003 -2.2278836 2.3681574 2.3113503 -3.7400658 2.396413 1.9700038 2.7323558 -1.6752856 3.8652012 2.2875648 2.2564023 -3.652669 0.29306275 -2.3195066 -1.5574163 -3.4219751 3.1355667 3.767268 6.1863813 -1.9182404 -3.6568027 -0.9395223 2.296871 0.9647549 -2.9325035 -0.36300582 0.7653504 4.5068145 -0.46969065 -1.1691625 -2.6459248 -0.64436525 2.717593 -0.41593128 1.8401293 1.1535453 -1.5774826 -4.7719984 -0.5245327 1.0323896 -1.2219436 -4.1005826 -2.510075 1.3283765 -1.0929185 -0.5170922 -1.2735883 0.58683664 -0.59086186 -2.47242 -2.6912131 -4.0090723 0.041878194 4.2068367 -1.7903764 3.3957093 1.6690104 1.6725432 4.748059 1.1897626 -1.0876422 -5.422942 -1.31492 2.8772619 -2.7620223 5.1505804 5.323378 -1.5687279 0.14966404 5.079434 0.9903461 -4.772968 2.3926077 5.404157 1.0553076 -2.46147 -1.6504503 5.4416823 2.2758017 -0.98950016 -1.084167 -0.59727806 3.1087492 7.9984035 -5.5307407 -2.023103 3.2368915 -3.952991 1.4264803 5.4240384 -2.3642519 -7.8759623 0.981769 -1.4451953 2.3598964 5.952346 1.6127294 1.2281954 -3.8163095 -2.7108636 -0.51737183 -1.681146 -3.0562522 2.9012568 -4.653144 9.136836 3.4380875 -2.0191743 -2.239584 -1.1786883 0.7814003 5.2485147 -0.29282635 1.683383 -0.77151227 6.0422864 1.6305971 -3.9449902 -3.0920315 4.881689 -3.0735362 -5.426436 -2.3568764 4.4237313 1.4435946 -4.200004 0.5936114 1.731191 1.9027497 5.7166686 1.7401913 1.4696505 -1.9280792 -5.078996 0.63487476 2.022262 0.29203707 -0.126677 -2.3500519 -3.283431 -5.4320188 1.4745044 1.8876195 0.33075148 -0.34197792 2.2678497 -1.1323916 5.4026847 2.5449288 -0.322874 4.2749662 0.5716281 1.4735439 3.061302 0.4528705 -2.677725 1.3708277 1.7341039 -2.1551964 0.15976855 -1.9903346 -4.460178 1.4555504 -7.7547846 0.28887984 0.25692648 -0.8033149 -1.7362226 -0.34358892 2.170409 6.6022806 -2.201176 -1.355895 -0.65294725 1.5591139 1.1794696 -0.7679131 0.43588984 -1.7895955 0.5976554 -1.7951218 -1.4770496 0.976291 0.13185123 -3.3075137 0.37242314 -0.36557454 -2.1849444 1.9599448 3.6292849 3.8386848 -0.12487902 1.1489782 -3.0387573 0.90782493 3.010376 -5.404045 1.9885833 -2.157726 -0.068869606 -4.5153456 -1.7732646 0.88503075 -0.9793168 -0.055310693 2.0009832 2.0183523 2.1224327 1.3084154 0.61254257 0.12040582 2.0438428 5.4152 5.6882234 -1.9519907 1.1255434 0.6896213 -0.68331033 -1.0530593 -4.7423234 -3.7131958 -0.90555894 2.392884 3.4418054 -3.3055012 3.412276 0.34528393 2.7122803 -1.8386153 4.6549373 -1.2996122 3.570883 -2.5732772 -0.03734435 -4.672765 1.95987 0.017691828 1.5891883 2.5990725	3-hydroxy-L-kynurenine is a 3-hydroxykynurenine. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a tautomer of a 3-hydroxy-L-kynurenine zwitterion.
5787	-1.9637547 2.6789863 -2.4857752 -1.625011 0.7907578 -3.5475528 -4.9046164 1.0838207 -0.48350185 -1.4979913 2.568702 -3.0722523 -0.5060863 2.1519158 1.1126595 0.841875 1.2287415 0.11473141 -6.667738 3.2503102 -3.237261 -2.756683 1.2192805 -4.0484786 0.83058405 -0.3596775 -1.192543 3.0343094 -0.31679597 -2.812911 -1.4968266 -2.2277725 4.042166 3.9700253 -0.27430508 4.6675963 1.8884172 1.1248518 0.8587376 0.29517257 -2.8225007 0.039828047 1.3040185 -3.7424068 -1.5172888 -1.294165 3.7403557 -3.356566 -1.3596592 2.2427497 3.2052152 0.68751276 3.340609 2.3286982 0.82896096 1.5387871 -3.120245 -2.1766112 -2.6863198 -0.19153658 -0.13615325 0.31839 0.18689768 2.3373113 -1.8834732 1.6967428 1.2197263 2.5264359 -1.2620776 2.1501346 1.8883958 3.324803 -0.14832318 -1.2136765 -1.6016841 -0.84366363 -1.083642 2.403924 5.133454 4.413538 1.388885 -2.673763 0.20947343 -0.5149459 -0.35261554 -1.1313773 -1.3199836 1.1592305 4.1147985 -0.12932412 -0.5829399 -3.2025223 0.40200067 2.3720589 0.322718 1.5785621 -0.9553603 0.40656212 -4.8264318 0.14149922 0.55235654 -1.6191866 -4.009587 -1.7541083 1.684739 0.25808907 -0.7842473 -1.0160488 0.3524907 1.0379589 -0.6061473 -3.3010995 -1.7673389 -2.1907625 1.9543054 -1.5541565 2.1864522 2.0036316 -0.609082 2.492451 1.2330585 -3.2897491 -2.677269 -1.5820184 2.3415785 -1.1833969 2.7181623 1.8973886 -0.16948915 0.043052923 2.1714559 -0.38999867 -5.263973 3.153913 4.0849175 2.5450356 -0.6553708 -1.794332 2.7060635 2.5372708 0.29315895 -0.5856955 -0.670618 -0.08158326 4.122178 -6.0129046 -2.3310113 2.2567525 -3.3050454 0.2837608 3.2984824 -2.2121005 -4.213061 0.44223472 1.4469483 0.117788374 4.5058417 -0.9604867 -1.3898824 -2.9293811 -0.42097467 -1.2932222 -2.7627602 -0.5752326 1.8469937 -3.5408444 7.195813 2.3327277 -3.069389 -1.2223301 -0.9347728 -0.5941565 4.585787 -1.8445253 2.344043 -2.1344981 2.6710372 -1.0975325 -2.3382454 0.07778289 3.4682858 -0.023931742 -3.328523 -1.2035794 2.989658 0.79001266 -4.600878 1.5818774 -0.94526386 -0.23065206 5.281425 0.07058346 0.012175068 -0.89643085 -3.3829374 -1.5295497 2.0721657 -2.006822 -1.1449285 -1.8692018 0.52128816 -4.5146594 1.472629 1.5911211 -0.057670135 0.50344 0.042953312 -1.4913895 3.1039662 0.853151 -2.7354605 4.355714 1.9852432 0.37286398 4.362214 -0.123474866 -2.678004 -0.5851878 -0.5707678 -0.9488467 2.2608857 -3.8614712 -4.347304 -0.5651704 -2.6707416 0.14462036 1.9710717 -3.4051454 1.3614519 -2.072124 2.5505579 5.267574 0.9872945 -0.560072 -1.0780892 0.6505696 0.44108164 0.5707301 -1.2657485 1.8651651 -0.24796994 -3.30568 -1.0646425 2.9090462 -1.9373741 -2.4474177 3.628778 1.1092389 -3.5422475 -0.09493323 1.9202513 2.4384604 1.5913068 -1.6305541 -3.2021344 -1.3791395 2.8999388 -0.90969 1.5906835 -3.4614112 -0.49623463 -0.4293118 -2.1920946 2.2286487 -4.2284694 -1.7191784 -0.22877832 0.34591135 0.63701874 1.5544736 1.7738329 -1.7099847 1.1623821 5.3755674 5.5442004 -3.501503 1.0098855 3.3929224 -2.1039588 -0.2724351 -4.894264 -3.006875 -1.213625 2.8624072 0.6027497 0.05365993 2.2356124 -1.1484426 1.2777052 -1.3539122 1.6885203 1.3858019 1.6509379 -3.1612651 2.4734104 -0.71680653 1.5256871 1.8349737 0.62859124 2.0912578	2,4-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups. It has a role as a bacterial metabolite. It is a dichlorobenzene and a chlorobenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoate.
1005	1.1573597 4.800874 -0.55107623 -0.4976725 -1.0412635 -4.488466 0.5662911 2.4784424 0.042099953 3.252144 1.3365471 -2.205596 0.37454048 1.4848546 -0.37484664 -0.34012297 2.3769262 -0.56129634 -4.59114 3.701923 -2.3430715 -4.073841 -4.0226007 -2.6793628 -3.5563197 -0.14772163 0.5946392 3.0062232 -0.84100395 -1.4796294 -1.367001 0.3302469 0.7600067 1.875405 3.0513039 1.5688939 -0.11746539 3.0585306 0.38384217 1.0701829 -2.2988575 2.0587199 -0.37318724 -0.7675638 -2.9413087 0.20840019 0.9855885 -0.7960001 -1.400469 0.22493328 4.105609 -0.7236265 1.5524685 1.9916 3.8772633 0.19514573 -0.5485093 0.35159194 -1.264734 -1.5178026 0.72344315 -2.43331 1.2790534 4.5336857 -1.5567616 2.7965236 0.33556414 -0.17724042 2.5942163 1.0158 1.5258055 3.516347 -4.4514227 0.8574769 0.001080595 -0.9742323 -4.729312 1.2034053 0.5445267 1.563838 -1.6695516 -2.123428 -0.85801697 0.6598474 0.18601644 -1.5080911 1.5599483 1.3393493 2.5393124 -0.0657316 -0.8484919 0.47631633 1.1915545 2.0059068 -1.8867354 -0.034199044 3.655453 -2.8797297 0.4414194 -0.6686464 3.7242467 0.3938837 -4.153868 -2.1769257 -1.144662 -1.498627 -1.2619741 -0.49473187 1.3238668 3.2102354 -0.9736567 -1.6963626 -1.5699322 0.97935075 0.92913795 -0.6912293 0.36167312 -0.2430414 1.5052918 1.2717185 1.5102812 0.03276913 -4.3654037 -0.86061776 0.14562678 -2.0092988 3.7984576 2.9273486 -1.121084 2.0413885 1.668366 1.1364121 -4.4524584 3.2213237 5.0449896 0.47225225 2.2563567 0.14810064 5.9672375 1.4951725 -0.6401721 0.024418093 -1.1393002 2.718809 4.620434 -5.068525 -0.8458773 3.4534843 -2.9300933 2.3233933 1.649553 0.20874342 -4.746593 0.34410703 1.4715391 1.8747259 4.609041 4.115528 3.9235406 -1.4814875 -3.3053722 1.4343853 -2.572054 -1.5553657 -0.73058474 -2.6884973 5.843388 1.6872802 -2.9940414 -0.04590544 0.915236 2.2810361 2.5985963 -0.39174712 -0.32014915 -0.85667765 5.195516 2.0470085 1.4398499 -0.20030032 0.9221934 -0.90818524 -2.601529 -0.802765 3.135869 -0.04183052 -2.1069036 -0.99642146 1.0453923 -0.66461647 3.163956 3.4915838 2.6659026 -1.6345993 -1.5938168 1.3292179 3.769539 0.16452107 -1.133559 -0.42810994 -4.186717 -1.5514152 2.9772325 2.8809068 0.283939 -0.15484017 1.4316555 0.35505974 3.0995023 3.9717708 0.95955443 0.97571135 -0.6605867 -1.0690292 1.6569016 0.088329576 -2.215598 0.05252713 5.540604 0.16730854 -1.8218393 1.4046884 -1.5483748 3.3917096 -3.4961853 -0.9303974 -1.6578037 2.4510205 -1.7062074 0.11101772 0.5509908 2.1221347 -1.0975469 -0.487036 -0.47219178 -0.0051388144 2.0467057 -1.8034586 -2.218587 -1.6205924 0.6137024 1.0233229 -0.1978974 -1.219642 1.5723085 -2.298445 -1.993074 -0.8677459 0.11928105 -1.0200429 1.6558063 0.8993027 -1.1460713 0.6888159 0.59384567 1.2561854 0.6406264 -3.2758994 0.3062023 0.71208596 -1.0953246 -2.3745644 -0.26868585 -2.1951308 -0.025478601 -0.3541605 2.080674 -0.8111478 -0.06833608 -2.1343095 -1.7550342 2.3062832 2.301878 -1.2507948 2.1263118 0.6472483 -1.6299785 -2.963242 -0.79551363 -0.15639901 -0.6516727 -1.4770336 -1.6622627 -0.64704746 -0.24414076 -3.1351802 1.0449275 -1.273941 0.46758235 -0.48029765 2.3699234 -2.6681027 1.6681488 -0.83073795 -0.31620643 -2.22984 -0.65310353 0.9556218 2.6491094 2.7888308	Phosphoenolpyruvic acid is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.
72551526	1.1964909 13.860456 5.898128 -3.3415358 0.6459565 -17.496264 0.859261 3.8412216 6.922973 4.619505 6.831554 -6.4214673 -7.458158 5.9632287 1.8533013 -2.4940908 2.9677238 -3.231616 -21.54806 10.7304535 -9.930304 -12.38228 -10.270977 -5.738541 -9.936013 2.7048612 0.26260057 6.1759505 -1.5828588 -6.6388826 0.68483263 -2.832685 -0.11786005 7.327198 15.618135 3.810833 -2.295717 10.400772 -0.89033294 -0.37028742 -9.586038 0.71478385 -4.183641 -4.1458893 -6.7699885 2.891042 2.6363478 4.4924808 -2.4425666 11.166424 11.154526 -1.2073755 7.943354 1.8757145 12.444194 -2.6556818 -0.77734804 4.7798467 -6.81567 -5.528798 3.1570778 -8.985155 6.3332353 8.93631 -2.5384622 0.75605255 5.057953 0.7035058 2.6188147 -3.3990493 0.64326036 6.7301517 -9.753615 3.929754 -1.9009513 -1.6201947 -12.012928 9.28908 0.29878604 3.4879293 -5.8760476 -6.688541 -3.264795 0.6776942 1.6022617 -1.8912872 11.666537 7.1851335 11.508771 -2.8545952 -1.6031072 -1.9927995 1.149104 -0.6512843 -3.1746857 0.73219025 9.375359 1.362926 3.2775726 0.05685486 10.825597 3.4894464 -11.159385 -3.284365 0.43732563 -1.0633459 -0.35100093 3.2091007 4.0121803 6.3906527 -8.336993 -0.99119794 -0.85967517 -1.8371012 12.842491 -3.723829 -6.6144447 0.41962114 8.186815 5.481249 11.5163555 2.5474617 -17.423973 -1.392609 4.455478 -14.924822 14.30881 11.994241 -6.6979303 8.865563 3.443001 3.4725175 -10.338833 11.2009535 18.729517 1.5296378 7.220956 -0.9962791 17.661682 8.13396 -5.902364 -0.5428013 1.9766808 5.982882 20.830442 -11.333918 -4.0012283 17.701937 -11.446869 3.5895875 10.255985 3.6885533 -13.730707 1.0365223 -0.79858273 7.135134 14.791727 13.200054 16.792953 -4.4704022 -12.110368 1.3133188 -10.041272 -3.32783 6.524804 -4.4837904 22.493711 3.7993343 -9.857685 3.0834312 8.053904 11.29738 6.9017715 -4.6733437 -4.1857963 -1.2833478 17.202986 10.210298 0.43945333 -4.206554 -7.10413 0.75587356 -9.162736 0.047875285 3.4273567 -1.1718005 4.984151 -3.8475132 4.7801523 0.1530711 6.844184 11.054148 1.9024782 2.0279589 -2.3114674 6.2085485 4.7969494 1.3366889 -2.5398555 -0.03552036 -4.916662 -2.2149038 8.291207 12.104668 7.1815844 0.53693455 -2.1821814 0.30927294 3.2511978 9.238397 1.7734962 -1.7164497 -5.918418 -2.24569 -6.1051598 4.806002 -2.9229033 4.1114006 12.418276 -4.5226436 -4.720137 -2.0441055 -1.0160402 9.687363 -8.060486 -8.877839 -7.395592 2.8853955 0.34076622 2.2992704 1.5623587 5.6273546 -1.0256281 0.6762637 -0.6203086 -2.938287 11.619854 -1.4502896 -9.935192 -4.4248953 0.29196933 -1.9495232 0.023392245 -5.260879 12.792076 1.9303963 -3.0134888 -3.5307004 0.009572077 1.3814551 4.86025 3.0010662 -1.3712268 2.472563 5.451529 3.2020402 1.0981319 -13.623672 -4.6596217 3.6439068 -2.6245248 -4.851882 4.091107 -1.2828813 6.280224 -3.8626685 5.799942 0.48973536 7.2705545 -5.4442315 0.7169181 3.841271 2.1012163 -4.827815 15.305064 16.784264 -0.29741082 -11.929617 4.4636726 4.499609 3.9382997 -5.311672 -4.0014424 -1.2369438 11.332382 -8.073113 -1.9385128 -4.108789 8.271328 1.6424829 6.3630276 -4.583349 13.176804 -6.0486298 3.7552521 -11.623712 -6.15758 0.9918549 8.124306 6.205707	O-(alpha-D-glucosyl) poly[glycerol phosphate(1-)] is a polyanionic polymer obtained by deprotonation of the free phosphate OH groups of O-(alpha-D-glucosyl) poly(glycerol phosphate) It is a conjugate base of an O-(alpha-D-glucosyl) poly(glycerol phosphate).
52929479	5.6581655 11.68411 3.9024613 -11.792322 2.96756 -10.961523 -5.1282477 11.043392 -8.073966 7.3506393 12.429011 -13.222532 3.3765981 -4.576081 -2.8406725 -7.357103 0.32074386 11.298497 -18.598482 0.74183476 -9.399037 -6.1948733 -0.6107035 -21.18929 -6.702198 11.849349 0.26100287 16.26785 -11.015854 -10.231009 1.2966107 -8.07481 -2.4728005 10.272835 14.704112 10.301305 -7.305756 24.341867 -3.1222706 10.904066 -5.054865 -13.581704 -2.7817562 -7.115358 -19.316013 0.36688715 -3.0096264 5.948506 -2.2771814 10.49801 14.899058 6.80941 10.867702 10.393824 10.107274 -13.27589 1.8376122 -2.7797437 -1.4579551 -6.9241705 -2.7310388 -19.392857 2.8535922 24.192308 9.345194 2.2442966 -0.31015924 -3.136705 9.895038 -3.0899487 -0.13406786 -1.0954744 -11.147143 11.290884 -3.572267 1.7565198 -5.1499505 12.273597 3.3629014 3.9687412 -11.068797 -3.1935642 0.261719 11.9990225 2.8285832 -0.2717489 7.9495144 6.704626 22.519093 -12.516573 4.2004538 10.139984 11.645488 -2.5062118 -0.55564797 -1.9242634 6.8276134 -1.8332667 11.677022 11.696809 11.187437 8.723575 -10.373225 -2.081049 -17.126526 7.559401 3.7971659 0.46533275 7.0029597 17.515242 -8.655319 7.484742 -15.414512 -2.7604623 2.6918206 0.43484712 -5.0101347 6.2588 11.517853 15.542482 21.664873 5.690408 -13.073292 -1.1004885 8.672557 -27.8085 15.365398 21.335304 2.0316231 14.410315 20.567842 -11.135393 -8.820374 9.724846 16.064991 -4.558393 9.396505 5.698525 24.951157 2.5308776 -11.260015 1.646477 -0.4822296 8.604972 21.169413 -28.611893 -8.478012 21.37038 -16.609907 3.248168 6.9851837 0.692497 -15.010737 4.2857122 -9.1756935 7.8319182 12.242425 20.71757 28.702272 -3.5504754 -20.021713 4.5528836 -12.245632 -13.004181 13.6144285 0.24064477 13.477912 16.719906 -11.057552 12.692598 9.682547 16.603777 -1.4608004 1.9922924 -5.121455 -1.7355043 26.36095 9.105334 -19.298145 -20.746668 1.8519875 2.412886 -9.007868 2.5407524 13.635382 8.370718 -2.6281998 0.93799645 9.1169195 14.17974 4.162621 24.640343 -2.3957727 -2.238291 -0.7193483 3.1256201 4.948796 11.862706 6.699045 3.0511959 -14.137105 -2.0822961 8.182914 7.3508034 4.5733185 -11.222285 1.7569191 0.8444723 1.6658098 4.1345797 -7.9628277 -1.2514429 8.979121 -16.414108 0.59156513 -1.5135784 -11.164102 -2.8215404 19.28574 -5.5972767 -7.889677 10.946487 -10.501447 10.2406645 -32.23754 3.3550758 -10.2018385 1.6108633 -11.73318 11.392889 2.7342927 5.4502654 -10.06554 -9.302854 1.5206374 1.3779199 22.559052 -1.3337293 -9.41664 -0.4401244 -1.6902713 -3.8954358 5.863969 -5.2155533 6.6608214 5.235897 2.781627 -4.3810115 -5.644459 14.133125 11.338167 -1.9998945 -2.6019692 1.8040117 3.6450975 -4.5854025 11.029459 -15.198007 -11.826894 -6.653007 3.53424 -10.637435 -0.8778144 -8.038177 11.784315 -1.2157509 1.9183447 -11.280607 13.081414 -7.4911346 -9.146432 -5.488434 4.41127 2.1726646 3.6197712 23.0382 -7.9930634 -10.996433 13.034839 -6.7571025 -7.50198 -1.9949763 -7.549656 -3.9598484 15.423564 6.68714 4.4281497 -5.3776407 11.508069 9.117209 15.14052 2.7893178 11.625075 -1.7313908 7.7879996 -12.172065 7.9153266 0.3359233 7.7412953 10.442463	1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from an octadecanoic acid and a palmitoleic acid. It is a conjugate acid of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate(2-).
5281232	6.2669945 6.5231824 1.516862 -6.5565176 -6.8936424 -11.108076 -8.135186 1.328368 -7.8724866 10.147214 13.859926 -5.874922 9.853171 1.7261084 5.04571 -7.954321 8.162615 -0.145028 -13.6384945 3.6998546 0.7427733 -7.2112803 -3.6902723 -10.062436 -9.090089 -0.49852476 10.709328 16.622122 -4.6557317 -10.039386 -4.2399955 0.15845826 -2.1329765 4.929029 13.929524 6.890345 3.820154 1.0061392 5.6971726 4.2813425 3.9373605 1.2500557 0.7551255 -2.5981228 -2.1343873 5.298232 -1.9336586 -1.0650034 -1.7898693 -2.4075193 9.22928 2.4312818 0.39663252 4.9560018 1.741616 0.36843595 -4.982271 1.7643735 2.954317 -5.4937778 5.569825 -2.1909647 -1.1045849 8.000806 -5.0255933 5.640792 4.3841023 0.69678307 7.0440187 -6.473942 10.89118 2.784989 -14.073819 -1.2103946 -5.5764685 -2.662417 -12.583532 5.582959 4.457385 6.472575 -5.240682 -0.5514949 -1.1299112 11.309507 2.1532452 -3.6558976 -7.3212614 -3.9637573 5.438822 -0.45902953 1.0424576 1.2489877 6.320033 5.272388 -2.499276 -0.11990394 2.099658 -3.384499 -4.527838 -1.3359232 7.053629 -3.717139 -6.0742173 -2.9788508 -2.9802585 5.0311213 -4.2631125 -0.39255652 3.0441408 3.7759275 -0.037294775 1.4420563 -11.936566 -8.23563 -0.5967188 -4.3067284 -4.350301 10.52763 4.7561135 10.867656 6.994905 -2.9604475 11.035137 0.45092773 4.4960523 -11.684381 9.406561 7.151156 -3.463102 6.5285015 2.8259888 -1.0907199 -11.087524 6.5855746 7.303714 -3.7412577 -2.0122523 -1.6359525 16.468765 8.193875 -1.2914001 0.4339947 1.1877515 6.391326 8.237162 -20.963438 -6.813961 5.272683 -4.1675925 -3.049367 -6.4963355 -1.2669789 -9.099904 5.87301 8.531657 -5.23318 -0.89854527 7.547537 12.214342 -3.924854 -11.138958 8.047945 3.2299676 -6.135691 3.923497 0.14807786 5.4014435 12.7868595 -7.660192 -0.2893895 -0.93466353 13.112026 -0.3779887 6.6275826 -5.0601063 1.2233655 11.224296 7.376434 -2.0883777 -3.552249 4.164749 -2.1182702 -11.611249 -1.7614009 1.0258718 1.5746483 -11.79577 0.58709985 -1.800806 -0.15017632 6.177886 8.880974 6.8482976 -4.210972 6.7252426 7.349539 13.370252 -3.1356008 7.0642138 4.241526 2.4295177 3.1832938 -0.3642868 3.7098475 -3.9147568 -4.3920197 5.692522 -6.0774717 7.7043757 -2.2497737 -0.833726 4.7466435 6.3245277 -4.51496 8.253624 -2.437143 1.2461416 -6.414346 5.1244993 1.345866 0.3752754 9.826161 -7.7534666 2.9783568 -7.832529 7.192931 -4.0041213 3.9685273 0.45497233 7.458289 1.2747512 5.528985 -0.59255457 -4.486403 1.5821582 -3.3212109 -2.524755 -7.9724283 -8.463898 -10.592678 -3.8390257 3.194175 -0.04018129 -4.7918987 -2.2259142 4.560926 -4.8084455 1.2247794 -5.808675 4.8312573 4.4032717 3.0810487 -0.4436427 1.8755617 0.13091624 -4.1997833 5.305613 1.0060453 -3.1239374 -3.9866009 0.6585215 -8.041083 -5.293906 -3.456036 -4.063827 7.085745 10.016492 2.976693 5.395549 -3.5414805 -5.129424 -3.2473378 3.0378191 5.4045105 -4.55344 4.518887 -2.1173704 6.741669 2.1581802 -0.66317785 -11.671782 13.115943 -2.0175862 -1.1022785 0.8926607 1.7190231 0.074373245 1.9505544 4.9843764 7.225672 8.281094 2.4341283 -0.10562076 0.7092273 -3.683127 -3.2753677 -0.5734632 3.8371387 7.011092 3.5268145	Crocetin is a 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has a role as a nutraceutical, a metabolite and an antioxidant. It is a carotenoic acid, a diterpenoid and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a crocetin(2-).
24778895	7.1874385 11.7289 5.14107 -13.212316 5.9407606 -10.975586 -6.48547 10.752642 -10.012546 9.136895 16.240028 -14.391392 5.459353 -0.4926498 -1.1963063 -9.988666 -0.37713617 12.479097 -23.226103 0.531989 -8.776819 -8.448245 -0.33272707 -22.340519 -9.79854 14.378003 -0.24405879 21.768724 -12.46643 -14.423877 0.5778831 -10.988566 -4.370418 11.0074625 18.631613 13.163821 -7.598938 29.293396 -3.1335256 12.569929 -4.7014885 -16.206467 -4.278524 -7.812501 -22.189789 2.9128964 -0.42544776 4.4938393 -2.1730893 8.51226 17.765026 5.486377 14.810222 8.733337 12.054707 -16.271338 1.3829883 -2.8173237 -2.1337647 -9.227914 -1.6606957 -21.32745 2.8977885 25.208187 9.975637 3.483608 1.2832183 -4.5110183 11.672105 -7.809796 0.6222547 -0.75292504 -12.053214 12.003529 -3.1102886 4.2734327 -8.799413 13.4835005 5.2577977 6.2911153 -12.178146 -1.8821347 0.4980923 13.842853 2.610144 -0.49385673 8.53329 7.6353245 25.918299 -12.890076 2.4971652 11.149203 15.36371 -4.191796 -3.2890582 -0.6211978 7.97914 -0.8037376 12.727889 13.510193 11.671415 9.071221 -9.173823 -1.5860567 -21.414787 8.928947 3.3967242 -3.4861767 9.857594 21.356272 -12.160666 7.185395 -21.156435 -4.0940704 5.0412793 6.0933056 -6.6775894 7.9621015 12.670861 17.65445 26.722015 4.257845 -11.2409725 0.16074966 10.518697 -39.364388 20.202541 27.196224 1.0194345 18.930902 23.006487 -15.249165 -9.991103 9.268507 16.360004 -3.1250887 9.839816 5.5321774 28.928793 3.764223 -13.029157 2.8942842 0.65605605 9.098236 24.560453 -32.057453 -6.5887833 24.624252 -19.591248 1.6022782 6.4299126 0.2207815 -20.125498 4.590809 -9.892424 9.218143 9.67557 23.161366 33.258633 -3.9727278 -21.92622 9.160069 -12.861023 -15.318608 18.126925 -0.5307044 11.086599 21.555008 -11.695148 16.10773 12.968651 20.953213 -1.5682335 4.4106975 -4.6160507 -1.3601995 32.311665 9.6308975 -21.007193 -23.566877 2.6754143 4.7690635 -10.600911 -2.4681566 14.871922 9.0118 -7.183924 2.6946368 8.875894 15.9733 7.1836967 29.730165 -3.2339745 -3.4394193 0.19241369 2.5052836 4.7692223 13.457833 8.529632 4.6391892 -14.712336 -1.8553069 7.2382417 6.0880113 7.156782 -10.890337 1.7354317 -1.3278948 3.5949583 3.5841548 -10.747186 -1.3973116 8.800438 -18.42423 -1.2101746 -1.6033361 -9.514546 -2.175258 21.931887 -6.4639673 -7.4651318 14.405674 -12.391773 8.802939 -36.101658 2.4378214 -12.419594 -0.24212408 -9.638804 12.391494 6.1362157 7.2630196 -9.486721 -12.609623 5.037649 1.6344962 25.219131 -2.6881285 -12.206271 -2.0383105 -2.3948567 -3.2240648 7.314623 -7.5246334 6.8985205 6.642373 2.5610523 -2.6325016 -6.2246776 17.477575 11.181901 1.2343453 -0.07096206 2.205043 4.2990522 -5.364671 13.402894 -15.143352 -13.438884 -9.941811 6.9115777 -11.85635 -2.3381515 -10.875086 15.895296 0.19604814 2.7885094 -11.724996 15.502043 -7.511415 -11.25948 -5.6070004 6.316193 4.140865 4.883085 25.640638 -6.650723 -10.365892 14.727154 -9.094673 -8.039822 -1.3706286 -9.58738 -3.1362453 17.341969 9.330997 5.9358563 -7.081068 12.247955 10.422353 17.937197 6.8140054 12.761613 -3.720564 11.669829 -13.175554 5.4081006 4.4038525 7.5846405 11.126238	1,2-di-[(11Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a 1,2-di-octadecenoylsn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is 11Z)-octadecenoyl. It derives from a cis-vaccenic acid.
52921805	5.0760465 8.03841 2.1799984 -10.802693 0.90928686 -7.052146 -6.5412593 6.590806 -13.252667 8.768122 14.091963 -12.45072 5.1662602 -2.4117215 -0.38379678 -6.348065 2.276763 11.095587 -15.900322 0.089636125 -4.205535 -3.1211147 1.5831621 -20.006205 -5.4934554 12.326466 1.6292307 16.405325 -9.389515 -8.448541 0.971888 -8.438733 -3.0435982 8.278372 16.083906 11.539606 -5.6809406 21.147326 -2.4798424 11.566752 -0.0704222 -17.11888 -2.1917036 -2.589796 -15.828669 2.3138065 -3.1646914 4.3712473 -3.0951483 8.853744 12.472541 8.642473 11.433403 10.468164 5.6872725 -12.359591 -0.31617424 -0.7660308 2.3154068 -6.26924 -1.4745152 -17.95857 -0.7697575 21.639751 9.164161 1.2560877 -0.35039487 -1.4809041 6.721469 -10.881038 3.2943265 -4.9532857 -6.2988563 7.382278 -2.283344 3.2930787 -1.9015814 12.047648 4.892805 2.5372694 -9.453541 -0.90145797 3.2879834 15.663229 3.518739 -0.74185693 1.2804251 2.146239 18.917534 -12.912413 4.458527 9.660037 12.9751625 -4.1273613 -0.82494175 -2.9892223 0.05303348 0.145767 6.7491465 11.421377 8.017834 5.8803697 -8.874271 -1.1500982 -15.004157 10.837646 1.542547 2.9691408 8.268202 14.088138 -7.597354 8.478354 -16.111925 -5.8221383 -0.38694355 0.662918 -7.3137894 9.943532 10.780925 16.854557 22.06052 4.633054 -3.2012005 0.27682462 10.86679 -28.344398 12.311667 19.919819 -2.9008646 13.747491 18.551546 -14.274286 -6.0153685 4.7614865 12.040967 -6.581368 8.114534 2.924346 20.776688 2.0491843 -9.169963 1.9387347 3.5374365 7.825723 16.509209 -25.945486 -8.946876 18.118853 -13.993838 0.20170096 2.216461 -2.5414147 -13.4744425 4.656327 -7.747415 5.488121 4.911097 16.299913 24.69348 -2.4191794 -17.22543 7.052263 -6.2436986 -10.594148 14.929952 3.0329747 5.9567447 17.725725 -6.1079946 11.615699 3.8867626 12.683679 -2.0086434 3.7884552 -2.303396 1.5673122 21.495836 5.663802 -18.049906 -15.880995 1.4474041 3.4670875 -7.27078 1.0197506 13.235946 6.854504 -5.28797 -1.4492147 8.8260145 14.528156 3.4642415 19.895267 -2.8014097 -2.1348262 1.3567572 6.5868855 5.4735394 10.3437395 10.841813 3.8794577 -7.3345814 1.003208 4.785273 2.3826416 4.3596272 -13.015262 1.6360042 -3.9545774 2.117747 -2.3133097 -7.7315426 2.093118 11.69891 -17.510294 4.543614 -5.7703505 -6.0631504 -7.7601237 13.197126 -7.6482115 -7.005803 14.057614 -10.17688 7.178258 -30.221096 6.8355117 -11.346415 -1.7605091 -10.249315 12.142119 3.688088 2.7092695 -6.3794336 -8.008781 2.077012 0.90758 18.724283 -1.543871 -10.343651 -3.2293177 -3.7245955 -5.0545793 4.399137 -3.5634117 2.0060747 7.687409 1.3263124 -2.3924038 -7.517538 17.813915 12.724513 -0.7570405 -2.763961 3.8236866 4.8568144 -7.5057516 13.547589 -9.799297 -14.584594 -9.393112 4.769674 -9.268266 -3.8754737 -7.304303 6.591953 1.1720189 6.3661504 -11.296261 13.796042 -4.7293153 -10.375529 -5.4444027 1.0729756 4.662097 -3.1121507 21.180387 -5.4034047 -2.4831269 13.298953 -9.149539 -11.319612 3.9597101 -5.775366 -1.8282523 13.200051 10.79381 2.8897605 -4.3086467 11.434124 12.253939 11.054298 3.2849355 8.563716 0.16564941 7.069079 -6.7779436 8.903185 0.00189895 4.8660865 6.315971	(21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid is an omega-6 fatty acid that is hexatriacontanoic acid having four double bonds located at positions 21, 24, 27 and 30 (the 21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid, a hexatriacontatetraenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate.
5280653	0.07709128 7.3115907 2.035523 -2.5093825 -0.06991498 -13.17136 -3.8397546 1.0029517 1.6471684 4.004224 4.7084723 -4.957156 -1.9382249 5.348302 4.3299184 -2.7734838 3.7678442 -2.815355 -14.275065 7.3934836 -3.8677647 -6.883657 -4.2601986 -5.579553 -5.3543367 -0.116381735 2.436057 6.8156805 -0.3896737 -5.1169243 -0.5001787 -1.8526489 1.6761354 4.4198728 9.327427 1.6929109 0.9933727 5.030467 1.794477 0.71005297 -6.129099 3.1431906 0.608078 -1.2134145 -2.4601905 -0.77698314 2.2427888 1.4925768 -1.2836486 8.965345 6.981955 -0.61936396 3.2302113 0.50215155 4.4132433 -0.80420667 -3.5952501 2.6173823 -2.219081 -0.37479416 1.091125 -2.1916459 -0.003121473 3.4677732 -3.2296762 2.5128157 0.5145551 0.9849803 0.20277297 -4.4417706 1.0559235 4.000534 -5.848786 2.315567 -1.1165341 -3.5623758 -10.222543 8.961309 1.0447632 5.233775 -2.2806325 -4.3501077 -1.553657 1.9031899 0.42156044 -2.0419939 2.6988735 -1.4113772 6.0113997 -2.5787537 -0.361431 -3.9062943 0.78957057 1.9857354 -0.33236146 -3.0905528 3.8694649 1.0447668 -4.6135926 -1.7829516 3.2443702 -1.4470131 -7.3668485 -1.2326359 4.091071 3.5426118 0.4473825 -2.3602693 2.3386385 1.1541837 -2.8248308 -0.09383376 -0.92345035 -3.6734245 9.0144825 -5.382353 -0.90260386 4.9095173 4.635108 5.8183336 5.272927 -0.49276894 -5.6168523 -2.6488688 5.750221 -11.763158 8.106342 6.0197816 -5.4646606 3.595709 1.7055016 1.0258497 -8.352568 6.569848 11.306605 3.5718641 1.2525715 -5.471931 6.287093 8.242621 -3.2261822 1.6944425 1.989632 2.7593336 14.267416 -7.384373 -4.60703 7.183117 -7.125027 1.5156698 7.693969 -1.282972 -9.246431 2.9046679 -0.07914635 2.8049817 6.9843693 3.8124762 9.9170885 -6.2005925 -8.784177 1.3099561 -2.9134867 -2.0594852 5.28684 -1.1964918 16.341757 6.10161 -5.565487 -1.5522065 2.715823 6.2800517 5.474758 0.10891069 -0.1988317 -0.53938043 7.5679564 4.374123 -4.297056 -0.76034 -0.3589485 -0.30347836 -8.410353 -1.06357 1.7836517 -1.7026076 -2.6122518 -3.1520903 -0.8882109 -0.9041286 6.597347 2.2589269 1.5363085 1.5101019 -0.8390485 3.5227122 5.468642 0.49823758 1.1622041 1.6063437 0.77831864 -3.8236132 3.526999 6.9115353 2.3443038 -1.0985907 0.13695303 -1.7169733 3.969681 4.2227836 0.8867435 2.290373 -1.432104 -2.2643683 0.43414563 3.3054352 -2.0605178 0.07272361 2.3968358 -4.227915 0.3064598 -2.2067275 -4.439077 3.0405653 -4.316293 -2.419108 -2.496606 1.322882 2.8308282 1.1226608 2.558769 5.9223742 2.5871234 0.31655604 -3.0412552 -0.8788999 3.18146 -0.97962064 -6.8719378 -3.9273796 -2.741312 -2.9149766 -1.8785417 -0.7326297 3.4297779 1.0671885 -0.459119 -2.8887455 -3.7634897 0.8059891 2.4838235 5.026135 -2.102653 1.2897828 1.6941385 3.5297334 2.1221123 -7.438202 -2.9460416 -1.540715 -3.753062 -4.438591 -2.1024745 -0.16369331 -2.4460495 -1.4540842 3.73818 2.152273 4.1253657 0.7487561 0.78223085 -1.5818001 1.1607597 4.290223 8.307014 5.428859 0.78893554 0.54851604 3.177683 1.9226983 -3.975184 -2.7201724 -1.7639997 3.2086356 4.740782 -3.6876802 0.7419063 -3.0056627 6.365665 2.8999474 2.1699772 -1.1758249 8.883366 -0.8421084 2.5864441 -7.6161914 0.34513617 -1.5556958 4.1156087 4.300912	1-O-trans-cinnamoyl-beta-D-glucopyranose is an O-acyl carbohydrate consisting of beta-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position. It derives from a beta-D-glucose and a trans-cinnamic acid.
9561835	1.6613431 3.2401977 0.31520337 -6.0401487 1.4908806 -4.3062396 -1.4907515 5.371118 -4.7683725 2.6896694 3.4192867 -8.656832 0.11860943 -2.6215787 -1.8036375 -3.8773577 -1.416747 3.3354006 -7.284671 0.13981836 -5.2100215 -3.9909465 -0.051337644 -11.308958 -1.875465 6.1473436 1.051183 6.3963284 -5.1704493 -5.096038 0.29426152 -3.923328 -0.5024911 6.053008 4.9474254 5.6272635 -4.0110087 11.33388 -2.2609968 6.9149485 -2.7692277 -6.4661713 -0.399395 -1.6732595 -9.113761 0.26512054 -2.501397 3.030776 -0.42622465 6.2717557 5.051812 3.280028 4.3619556 5.23184 3.7531178 -5.3499084 2.217148 -0.99236155 0.8999788 -2.8720608 -1.2910185 -10.108525 2.553619 10.741189 4.6404657 0.52812654 -0.12941375 -1.6086938 2.3539085 -1.1471268 0.46714222 -0.64704204 -4.1116405 5.03926 -2.1511452 0.07310279 -0.6068891 4.7185707 1.3286216 1.4397337 -6.070434 -2.1913636 0.84344286 5.738921 2.1251917 -1.6416231 3.0783713 3.2071128 9.987267 -4.104019 1.7096729 5.4570756 4.063596 -0.78761053 1.2152926 -0.20042908 0.3250593 -0.7941608 3.5761487 5.670423 4.308643 3.8537223 -4.9226437 -1.8779709 -6.5108585 4.6809444 -0.22184154 2.440147 2.1488302 7.658976 -4.08672 4.0521073 -7.0006948 -1.578383 0.74632454 -1.5163435 -0.6061917 4.0727773 4.6921835 7.9879794 8.656849 3.9203043 -6.3349385 -0.80326366 1.9345036 -10.0970545 5.596163 8.898166 -0.38175857 3.8905022 9.812658 -5.104484 -3.952426 3.1987052 5.5630107 -2.6416876 3.0511017 2.8530676 12.493605 -1.3266245 -6.2167106 0.7563691 0.25712708 5.101426 9.161762 -12.794933 -4.37244 8.014397 -6.3165307 2.2083228 2.3186681 -0.7849101 -6.764199 3.0876434 -3.8753684 2.6595984 6.0761347 8.862122 11.7595825 -0.18420154 -8.760035 1.846797 -4.449099 -6.3695326 5.8423676 0.16960174 6.228506 6.973042 -4.12024 5.7756352 3.037004 7.625482 -0.7131939 0.77794844 -2.3302035 -0.68355155 11.731069 5.2321124 -10.420174 -11.802839 1.8567593 0.36115253 -5.0128956 1.9005201 6.8609233 4.397021 -2.660418 0.7717243 4.8171253 7.9866905 2.7118373 10.717886 -2.94707 -0.71352136 -0.9690371 1.5353982 1.440217 5.8314834 4.193067 0.7834363 -5.8767595 -0.55615747 2.7397451 3.7767367 1.23391 -6.8809295 0.89028126 0.16804782 0.909188 1.4912833 -2.4604836 0.04344082 3.8105633 -7.7427974 0.9740366 -1.2659377 -6.8240685 -2.1182885 7.461616 -3.7332554 -3.106523 5.120135 -4.233296 4.7199364 -15.672685 1.5107813 -4.333478 1.9438953 -5.89361 6.3198733 -0.02812595 1.586148 -4.941007 -4.4138045 1.3981452 0.21057284 9.452678 0.47610244 -3.9719796 0.4992628 -0.89715326 -2.3892577 2.4212475 -1.6922709 3.9798906 1.7797575 1.6864088 -2.370987 -4.261841 5.1466794 5.9592404 -0.47324014 -1.6477802 2.7785146 0.3590079 -2.6105137 6.134438 -5.7517996 -5.6520104 -3.2811577 1.5212517 -5.344182 -0.55100423 -3.3211503 4.2928076 0.813833 1.355259 -6.119435 6.5931606 -3.1682062 -3.8330262 -3.2045379 1.3505087 2.419735 1.7074482 8.414652 -3.7655468 -3.4091525 4.898565 -3.6901855 -5.5109973 -0.51239896 -1.0875705 -2.1272178 7.3991423 2.3324194 0.797213 -0.41459 5.7270546 3.895856 7.279338 1.6408788 5.790386 -1.197988 1.6065234 -8.227182 4.5312815 -0.38072553 4.4160485 5.228736	10-hydroxyoctadecanoic acid is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.
65864	-1.2452718 6.7665815 -2.540611 -3.7102907 -0.86228436 -4.015847 -8.964698 1.201073 0.12111974 5.0478725 5.579458 -8.098604 -0.4482382 8.973367 -0.58045465 -3.4288847 6.087711 -0.18241109 -10.629775 10.080171 -5.0891705 -4.062873 -9.823333 -8.624392 -6.7296896 1.6162611 1.4565669 8.066617 -3.6945872 -7.839671 0.33965832 -1.0887923 1.6219435 12.241588 5.922349 3.981042 0.5885721 5.901303 0.29475778 0.74706763 -4.283836 1.1380892 4.2355003 3.0612338 -7.2647004 -2.2998312 7.153619 -5.609032 -3.0839026 -0.09869067 10.1298065 -1.3006277 4.07872 5.246153 1.5405225 1.4275963 2.3971045 -1.7363873 -2.4143977 -4.8341565 0.26422715 -9.053684 -0.59568965 11.714034 -4.2833676 -0.20080636 1.0835629 1.8500654 -2.8902586 5.55864 -0.2708783 2.6006222 -6.3556437 -2.0048745 -4.507536 -1.3995117 -5.860168 6.1093836 6.6454062 6.484574 -3.7402542 -3.0046463 2.094772 7.589626 1.0117581 -2.5232217 2.656918 4.1794615 13.593037 -6.896414 -8.344473 -1.0115917 2.337388 3.1395993 -6.1521444 1.5911332 2.7224615 -3.1601393 -2.675334 4.1420884 5.1528645 -1.8915114 -5.9283857 -0.973244 1.0095477 1.2573318 1.7893603 0.6476526 -5.593684 11.866771 -1.8970873 -0.50497365 -7.491128 -5.095141 4.7304296 -4.876822 -2.1606846 4.1888666 6.183879 7.0420117 3.0035703 -1.8497412 -8.716571 -0.8655332 5.5645385 -8.010102 16.52292 6.1414585 -1.3706675 6.6931825 7.838099 0.36528283 -12.486296 9.448538 14.983378 2.0450203 2.4421566 1.105475 13.057155 8.1872 -1.5750797 1.6524626 1.783816 6.1234145 10.760021 -10.083764 -7.7944627 12.293844 -7.3478065 1.4905907 4.425635 -2.2447627 -6.78632 3.2136524 -2.2534554 -1.7143562 6.1823006 7.868051 6.879561 -7.5613546 -9.757951 -0.72643495 -10.464499 -1.7205818 -0.036296323 -10.867391 18.545195 5.8792205 -5.5006433 1.0105048 -0.26623738 -2.9201975 11.805057 -0.10713746 1.836717 -3.6879497 10.058649 6.399238 -4.2232156 1.7689567 3.6102161 -0.6015989 -3.5989392 -2.315082 6.3215904 0.34525457 -5.8711762 5.203183 1.8443948 1.8064175 14.210453 2.443553 0.33260128 -5.526089 -1.5569217 0.71928036 0.31925443 -1.2915401 5.2917786 0.5378779 0.10898611 -5.125022 0.22521088 7.121466 -1.0075918 1.1614753 3.5679424 -4.377164 6.5507803 3.5327933 2.0069468 3.9190848 6.078458 5.108063 6.3831472 7.342435 -6.1417 3.7160153 -1.3195451 1.1353083 3.8811147 -6.7342186 -5.8749986 0.45934758 -13.907857 -2.5746682 3.6764157 -3.3799396 -0.91417253 -1.4511137 3.696917 7.6119947 -1.7552265 -5.869568 2.0664775 5.589867 1.9707791 2.5376437 -0.68516606 -0.19385275 1.9542726 -7.3562737 -5.8377085 -0.2876848 1.3167468 -5.2129397 8.682032 0.6896911 -6.8445187 -2.5096552 8.483162 4.896269 5.6326637 -1.3554574 -4.2225 1.2090989 7.666583 -8.8421 0.24357805 -6.3502197 -0.9317652 -5.8523006 -8.184864 0.44261333 -1.9777185 -2.7417905 3.9232893 3.1804144 6.4933033 0.19133875 0.3921389 0.47390103 6.06091 10.652477 14.342881 -3.079364 0.98235583 -1.859463 -5.474884 -5.4655237 -7.3476 -1.3527255 -4.3996735 3.762502 6.245211 -1.2706642 -1.0462209 0.23033798 2.2752142 -0.05478552 9.623934 0.20815709 9.602353 -2.4285085 4.90362 -11.985466 3.0477982 5.094675 3.9233992 5.5455546	Flomoxef is a second-generation oxacephem antibiotic in which the oxazine ring is substituted at C-3 with a hydroxyethyl-substituted tetrazolylthiomethyl group and the azetidinone ring carries 7alpha-methoxy and 7beta-{2-[(difluoromethyl)thiomethyl]acetamido} substituents. It has a role as an antibacterial drug. It is a N-acyl-amino acid, an oxacephem and an organonitrogen heterocyclic antibiotic.
12302396	6.7894897 7.5142217 -2.3324566 -2.2588363 -4.7948112 -6.697855 -8.317917 -0.28145027 2.4864645 9.63829 9.030141 -7.192929 -2.2670739 13.6080065 3.2855945 1.9583626 14.035084 -1.3560462 -10.865461 7.206505 -5.439549 -11.027009 -12.160362 0.8709044 -10.823318 0.32646233 -0.07757875 16.752249 0.20456454 -6.38761 1.7888727 1.3635063 -1.2103938 6.215473 12.895781 0.75471467 -0.6997618 6.4895034 -5.7172585 0.08770054 -7.9266634 2.0523672 14.939432 0.29374623 0.21971655 -2.2920537 4.028975 -3.6368806 -5.0540648 3.8268087 8.154366 -6.315164 5.00462 -2.0225387 1.1546936 8.793977 -2.0969923 7.3309546 -2.2940736 -0.59570193 8.639657 -7.782331 -4.8803134 12.91205 -3.9665198 -2.377486 2.826493 5.0753684 2.8153493 -4.0326624 -5.449286 1.1162977 -4.589901 0.44787896 5.5410085 -5.2635775 -1.874469 13.842952 4.9716682 5.7232094 -4.359603 -3.6490602 1.4010828 9.76915 1.6710865 -10.101264 5.738732 -6.045699 14.790948 -5.8994737 5.160383 -1.3234599 -4.8161473 1.4064379 -6.025977 5.677093 -2.1277506 0.27800125 -6.192256 -2.95099 1.078466 -10.110048 -11.243216 -0.46881112 9.821924 5.22516 -7.5371532 -8.823576 -5.85352 8.378242 -10.442573 3.5067039 7.737818 -0.021827146 10.659005 -6.2503867 -2.75989 -1.5396936 6.7828336 7.7399893 2.5656188 3.7503073 -6.3128614 -2.398844 9.098904 -12.085003 10.327696 5.001548 -5.544358 7.8269086 2.2010458 4.0534577 -10.736502 1.9779912 10.727802 3.6433518 8.037701 1.9480131 8.079521 8.034847 -3.8850951 0.6012122 1.6829715 5.03375 -0.4816895 -3.0933785 -6.847019 6.160586 -4.417507 -1.5262108 -2.8387547 -1.2604537 -7.438269 2.0022752 5.3124228 -1.2816457 7.1900992 3.2820048 5.5537558 -3.1164372 -6.712243 2.4890535 -7.326393 -3.5657003 -11.783107 -3.3469117 11.401749 1.2803766 -6.096985 -5.4497457 -1.3748965 3.4572227 2.354053 -0.8110292 -3.3369844 -2.0337324 -0.4919414 7.6843724 -1.8085414 5.386504 -4.798856 5.574753 -10.65034 -1.1270468 5.1903157 -0.06493682 -2.667471 0.11475697 2.7919884 1.5882031 9.02598 5.8672047 6.1493044 -6.156477 2.0586927 3.7340958 9.660297 -1.3002647 2.2162583 5.1948643 3.6375473 0.44237828 5.295987 8.345476 7.640055 6.923356 4.657554 -1.5853136 2.8412046 7.76534 2.0046484 -1.0404328 -5.391582 -8.184708 3.1385612 1.578591 1.9544642 -5.336491 -3.467272 1.9523414 6.1033444 -7.2568045 -3.4385786 -1.3832314 3.5819201 -9.797965 -2.842476 -0.33980104 1.221793 4.7394085 -1.9652464 -2.9282808 7.6857724 0.0065258592 2.0647264 4.534665 1.080475 1.2170452 -1.2328209 -9.828077 -7.784459 -4.3906097 -7.1922545 3.291214 -5.7586317 -3.1934412 -1.4370387 6.7298036 -3.9973476 -6.186871 4.1293516 1.4199265 -1.0483991 4.359888 -0.5237204 7.4842954 5.09731 -3.737138 1.7214193 1.0235771 -7.0822334 0.4578802 -4.5188737 0.72468436 -7.000715 -6.671286 1.7745174 -2.714774 5.3132567 -0.023597848 -0.89766 -1.2037743 -5.879441 8.352262 9.259876 -2.003026 -2.710233 -0.28428614 -3.5307088 -7.837734 -12.849022 -4.742267 -0.6119532 2.8423765 0.08362335 -9.94765 -13.474575 -0.8305119 10.067254 4.5214043 1.3562001 -2.2376847 14.484618 2.784589 -3.4769342 -11.328939 2.1926694 -4.5712266 2.5769758 7.534969	Cannogenin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a hydride of a 5beta-cardanolide.
440714	-0.3478607 2.8619077 -1.0260999 -2.3516057 -2.0360794 -4.6403847 0.005606413 2.3948207 -1.4312654 1.0031626 1.2345554 -4.1542044 0.37278143 -1.6033908 -1.6403847 -2.3452 0.8588564 -0.25782606 -5.1605663 2.4178505 -2.5407991 -3.96787 -1.5312492 -3.8853462 -1.2519912 1.3787098 1.1703038 1.893885 -2.152358 -4.124197 -1.3859284 -1.9182496 1.7811795 4.217959 1.2344365 2.9657316 -1.1737014 3.6022253 0.46142018 5.304782 -2.6429527 0.91902184 0.2520661 -0.9182558 -4.929671 1.2663083 -0.4611343 1.3766441 -2.285757 2.0371435 2.5764158 1.2018659 0.5663674 3.032885 2.0138495 0.88486004 0.57965815 -0.26343954 0.14887536 -1.7036245 -0.23446333 -3.1698089 2.2575433 3.825663 -3.3252456 1.6335998 2.76212 1.4845133 1.1207881 1.1061684 2.271523 3.5139248 -3.0003097 -0.2970708 -1.6545877 -2.2010388 -2.1259155 0.21675745 0.52945656 3.13259 -2.748616 -3.3919902 -0.8605306 2.8379097 1.8048785 -2.4779735 -1.4022768 2.8948226 2.286498 -0.023862839 -0.8264482 0.73989636 0.12823579 3.1807632 -0.5807314 1.5221162 1.2724843 -1.4465215 -2.0210247 -0.36706474 1.6837516 -0.031809732 -2.5392141 -2.676208 -1.535166 -0.84347713 -2.1247928 0.009086378 -0.5428662 1.4258198 -0.75380766 -1.5142276 -3.141767 0.016833693 0.023852661 -0.593107 1.6031921 2.1259716 0.73403275 3.0905278 0.6801325 0.19321589 -3.034403 -1.1717867 0.016793594 -1.9994205 4.203681 4.1818876 -0.82077336 0.21306078 3.7281868 0.5596638 -2.9110005 1.9836142 3.705708 -0.029973343 -0.477911 0.799014 7.9215994 0.16270629 -0.8259384 -0.05185715 0.11793484 3.2834527 5.194481 -6.0479565 -2.5702686 2.9436824 -1.7696755 1.3213513 1.0411991 -0.88050985 -4.115641 0.59448326 0.6155062 1.4118187 4.961639 2.8337345 4.114643 -1.1414338 -5.4694176 0.82336086 -1.0974612 -2.5578256 0.14863756 -3.6327722 5.721083 2.4987822 -2.6714356 0.65516037 -0.17275438 1.8330343 1.992748 0.87844986 -0.5684833 -0.7356632 6.561242 3.7822013 -3.3285356 -4.3137374 2.69036 -2.1391034 -4.4817877 1.3199205 3.5741475 2.1436474 -2.3804886 0.27284092 1.695385 2.1298597 4.143984 3.819971 2.1864152 -2.1008518 -1.5072408 0.6845576 2.8970723 2.2604127 0.70666856 -1.6916895 -4.422867 -0.24599487 1.3824066 2.6813962 -0.55756664 -1.2708254 1.9048868 1.1850418 2.4160304 2.1153548 0.9375592 0.90123045 0.33068377 -1.3478346 3.6194682 -0.30108127 -3.9032092 -1.5330558 4.2830634 0.044761226 -0.8814532 2.7702706 -3.6725335 3.471347 -6.0809474 0.76585406 -1.8434845 2.8944733 -3.250842 1.7730194 0.65412945 2.0322642 -3.718791 -1.726903 0.613894 1.2243835 3.0428042 -0.6924299 -1.5662488 -0.9651055 0.10609163 0.7044088 -0.7521603 0.6497079 0.61822987 -3.594622 -0.22903371 -0.25432846 -2.190699 0.19976178 4.3701506 0.80667895 -2.1838048 1.2586586 -0.7779091 0.064451754 3.3623772 -2.043279 -0.047780603 -0.7565017 0.6393324 -4.329705 -0.05245101 -0.51130974 0.4963879 0.46501735 2.3563747 -0.7276865 2.1077642 -3.1014185 -1.8856622 0.8888714 2.7516344 2.7514782 2.8508954 1.6463542 -1.3595666 -1.6037345 -1.6347673 -1.2158331 -3.2167075 -0.00015486404 1.3470519 -0.79273355 2.916914 -1.5285916 0.43750188 0.23764636 2.7412107 0.056959286 5.873603 -2.0209396 3.0611567 -2.0301878 -0.8493093 -3.7807767 0.96286476 0.04847441 3.6193388 2.4213767	2-amino-3-oxoadipic acid is a 1,6-dicarboxylic acid compound having an amino substituent at the 2-position and an oxo substituent at the 3-position. It has a role as a human metabolite and a mouse metabolite. It is an amino dicarboxylic acid and an oxo dicarboxylic acid. It derives from an adipic acid.
10401988	5.1347218 4.5875773 -1.5289888 -3.0005162 -3.2780473 0.15214115 -4.2928767 0.6088049 -1.7642584 7.6634994 7.650242 -7.276264 -0.4889869 8.909408 1.7037894 -1.464898 10.85944 -1.3012918 -6.8279276 0.5295624 -1.7100625 -6.52549 -6.50342 -1.7448534 -5.7612844 2.7901883 0.40661585 13.678107 -0.960136 -4.8562317 1.1859087 0.8975987 -1.5724525 3.6943204 9.368744 -1.0129231 -1.9097191 3.1867151 -2.2349477 -0.64483297 -2.5816243 -0.15348627 9.07748 -4.3407683 -3.614961 -0.87585646 0.1354824 -0.27553806 -0.85156626 3.2546117 4.038814 -3.8561778 3.6953492 2.4747388 1.5336256 6.1929293 -1.0486954 4.686474 -0.78860897 -1.4254986 5.6718273 -5.3445177 -2.346621 10.112056 -1.7389659 -1.5794442 2.2401733 2.339921 3.540138 -3.2282803 -1.8315946 1.4473121 -5.8652267 -1.9186418 3.356681 -2.953667 -0.65874016 8.142785 3.6647065 1.5969357 -3.5673182 -1.0283184 -1.8935654 6.8198056 2.8513386 -2.1222444 2.3854156 -4.8134465 9.906302 -3.9938953 2.4025514 0.9150794 -0.8122792 1.5690936 -1.1618774 3.54342 -0.06389308 2.3458734 -2.8168643 -1.0492204 2.68643 -8.023382 -5.92047 0.42685944 1.5224124 5.3833814 -4.4834666 -5.2999926 -0.44643945 7.164781 -4.6785064 4.12326 -0.9991636 -1.7205069 3.6179292 -5.141604 -1.3403738 -2.465199 5.0675654 8.620097 2.8611772 3.5456827 -0.3427986 -0.5028305 5.2911496 -9.470218 6.871205 1.8697354 -1.288476 7.2595983 1.3288151 -0.87487185 -8.804581 2.5274043 7.281578 2.5824099 2.6407754 4.0329595 10.556827 6.645908 -5.9842706 -0.8025638 1.2839415 6.0085917 1.65383 -8.529687 -5.5095696 5.092726 -6.131412 0.824012 -6.0277166 -0.67438465 -8.588678 3.436335 4.1069803 -2.5499806 3.9735506 7.0183144 8.440603 -5.0804906 -5.167514 3.1646433 -4.3681235 -5.572075 -6.5076575 0.85819423 5.2948503 3.9466336 -3.4345891 -1.5889941 -0.4911022 5.581108 -0.8668231 0.90887845 -3.9425511 -3.3349314 -0.081238836 6.237256 -2.236681 0.4665234 -1.7329632 2.7728944 -5.4015903 -0.62980926 6.4789324 -0.76040584 -4.7802477 1.0558153 1.6819946 2.3261898 5.930046 6.784374 3.4720263 -4.8900394 1.0151756 1.6578487 5.9008794 -1.0946993 2.3801394 3.827472 2.5183847 0.7862278 4.864565 6.890637 0.7310833 -0.041707605 3.5243719 -1.7760913 1.7792125 3.5220263 -0.8600145 0.9362037 -2.7659967 -7.4613667 3.713457 -0.49568343 1.1165555 -4.14621 2.826452 1.6899613 5.0056386 -0.3115503 -4.8291836 0.5839717 -4.455589 -3.7240376 -3.200269 0.74051446 -0.38014042 4.880487 -1.0434947 -0.5967222 1.6894073 -4.663427 1.7324159 2.799705 4.5483546 -2.1253488 -2.1906085 -9.193118 -3.5315397 0.14628935 -3.969029 0.0036246479 -5.267312 -0.24031943 0.04092309 4.1672096 -2.3734374 -0.33304656 2.331598 2.6254954 -1.9748973 1.1747317 1.6290048 5.1610174 5.9533157 -5.516185 -0.41306794 -2.8616388 -6.561658 -1.6109645 -5.050449 -1.0332538 -4.196193 -0.90308124 2.9471855 -0.37078774 5.1385117 -2.0044596 -2.7380288 -0.72688115 -0.8794548 6.7688885 2.964976 0.4155452 -1.5009501 1.5542309 -1.1328033 -5.280528 -10.530999 -0.603304 -3.2660115 -1.06413 0.8620045 -4.775702 -8.056674 -1.1316413 9.107616 4.35432 3.8688738 -0.026837945 9.242951 5.2549825 -2.6411011 -9.6830015 2.2362201 -1.3684704 0.9003629 6.1987066	(+)-copalol is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (-)-ent-copalol.
446894	0.008620501 9.890576 -0.40613383 -3.6405091 -0.30446392 -10.156296 -3.5732708 5.5303383 -1.6214943 2.8229651 5.829201 -6.162794 -0.086171314 2.534549 1.5368793 -2.1230776 1.6313434 0.30708832 -11.514566 6.583705 -7.079616 -7.4961166 -4.5184784 -7.303535 -3.8239417 1.3571967 1.8640728 5.3985686 -3.1876392 -6.7757225 -1.1732904 -2.427888 1.0879529 4.9955535 4.10063 7.4767227 1.339702 6.2274966 -1.8786764 3.1791382 -5.728874 2.0315187 -0.5749666 -3.779028 -6.238804 1.0934254 4.5913267 -0.20684686 -3.4730463 4.3490815 8.976185 1.2206861 3.085969 4.308633 3.8380573 -2.3317332 0.5359435 -0.7008619 -4.3095927 -3.0608814 0.86758655 -4.305719 4.1282 6.2596684 -2.7890291 3.0888445 2.374452 1.1037002 0.21385407 2.732536 1.8311447 5.404747 -6.336986 2.3650742 -2.388393 0.21890107 -5.9764824 3.38966 3.1091135 5.9641304 -2.0420156 -5.1554093 0.019003734 2.501133 -0.43944162 -4.410691 3.2609992 2.0000925 7.7788405 -1.1104395 -1.4277585 -4.347235 1.5918368 2.4093962 0.17597787 2.9720795 3.9529986 -2.400544 -3.6096885 0.7366602 2.7805774 1.0264003 -7.042849 -4.708637 0.6574962 -3.3347833 -2.440091 -0.39451772 1.5361532 3.5822272 -3.661712 -5.2273107 -4.869179 -0.44527608 5.482047 -2.8300283 -0.29575104 2.7877462 2.4601943 5.967245 3.8030803 0.5564304 -9.255551 -0.72116464 5.043161 -5.5192223 8.252441 8.561596 -1.9575012 3.2089853 6.632436 2.7862117 -7.8241935 5.499382 9.057932 -0.17071824 -0.35395467 -3.1067355 9.474757 3.9074934 -1.586625 -1.9449244 -1.153447 5.2312727 10.549857 -10.476357 -1.9648194 5.978144 -5.529304 2.1880949 7.0791965 -1.934148 -10.621888 1.3495182 0.37703454 1.9387687 7.8341103 4.429932 6.1487203 -5.2631593 -6.104862 -0.3588342 -6.0329237 -3.1734889 4.1636868 -3.9655323 11.541449 2.2021928 -5.488824 -0.8714324 0.63998675 2.8392549 6.8563023 -2.127837 -0.36184615 -1.4412047 10.412031 5.7425747 -3.8953016 -4.3524795 3.400893 -1.942205 -6.322352 1.5568274 4.7912555 1.8707514 -1.4870791 0.34688205 1.5402023 1.4745733 5.2847548 3.5034738 1.8129673 -3.4353445 -2.7597742 1.4113529 4.406734 1.3027575 -2.2998214 -2.3401628 -4.3721433 -3.9412508 4.2574553 4.708407 2.551021 0.6413934 1.401053 0.311362 6.1051135 4.95753 1.8199121 2.9029486 0.2150868 0.7050275 3.040477 2.0445938 -5.14269 2.15709 6.1172147 -2.9528744 -1.7036521 -1.5262299 -4.8261843 2.474576 -8.401276 -0.81210715 0.40284032 2.0387962 -2.476647 0.58227706 0.6979766 6.995687 -3.0269308 -0.8562074 0.23782519 -1.9294529 2.1854124 -1.5936058 -2.1043918 -2.1108816 0.43020198 -1.6673098 -1.3590693 -0.95624745 4.4065714 -2.9572499 -0.9920773 -1.1658357 -2.1995587 2.7229807 5.5856237 3.5249867 2.095351 1.399304 -2.9086928 -0.3366344 3.7652283 -6.3340616 0.22513783 -1.1772206 0.39688846 -5.060961 -2.3837674 0.2508035 -1.1877288 -1.0080231 2.6594121 0.40355927 3.39609 -2.867596 1.9880234 1.3338034 1.8856176 1.6844985 10.603714 3.015355 -0.4384845 -3.6496627 0.0854741 0.6794704 -2.11332 -3.431452 -2.249891 2.7978616 6.4685855 -3.5072632 1.9291317 -0.30587643 4.8098006 -1.3345505 5.577545 -2.6806693 6.810314 -5.2990985 0.6230594 -6.2570496 -1.2809123 1.8634573 3.9081829 5.571667	1-(2-carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).
50909265	-2.477088 1.766634 0.93657315 -2.87225 1.2701172 -3.815189 -7.076565 0.9345161 -3.1727352 2.7580757 8.925379 -10.844648 3.0007656 12.930702 6.5839605 -1.4491124 5.418464 1.456239 -11.879254 3.9328105 -3.933888 -4.932918 2.7696955 -8.637353 0.11631738 0.8523318 -0.6260464 11.082779 -4.587626 -2.5112572 1.4757569 -2.6451097 3.3224106 4.7305593 1.1236479 4.9898963 -0.14292058 4.2165594 0.6045078 -0.27355763 -1.5984128 -0.9079187 -0.05285138 -8.727253 0.4213527 -4.8185916 7.207829 -4.784065 3.5059345 6.8342204 5.0783834 -0.8738387 3.9099486 5.5633864 -0.9553133 0.5476976 -3.509074 -4.883614 -4.0507326 -3.0452409 -5.541628 -5.220194 -2.010243 6.9527783 3.7065444 -2.4344652 -0.28496233 -0.7364606 1.285753 4.197286 1.5859891 -2.213153 -2.728313 1.4021884 -2.3258092 -1.975019 -5.4728675 10.917074 7.5875697 6.8938055 -0.33483034 -3.685613 0.2029041 1.0163335 1.166183 0.10969932 -0.8991312 -3.4436634 12.082624 -3.751954 -1.0741202 -1.0704173 1.4465128 -2.368712 3.7941604 2.3213952 2.5474355 1.7061205 -1.4370788 0.28303877 1.3609389 -5.6902895 -7.9477444 -2.8576765 1.9089198 3.9318933 2.9037037 -6.1603413 2.3906903 2.2428493 -4.1574464 -1.8587905 -6.75773 -2.3349702 5.1336308 -2.6936083 3.3430243 0.0028055385 2.8047829 6.759072 6.738602 0.48563012 -4.869319 -1.344831 7.7575865 -9.941351 6.483939 5.825671 -2.4922922 3.7327762 6.684843 0.15428957 -9.484491 2.7471375 10.216992 4.4954677 -0.99755913 -1.1437197 7.736758 7.7667046 -7.0150566 -0.9475241 -3.084291 3.1157732 8.652954 -10.56495 -2.5557492 0.7969251 -7.981286 4.5600767 7.1986747 -2.3487833 -15.070075 2.5923417 -4.412669 4.0108595 6.9583735 3.385603 4.3565054 -6.8133764 -7.233759 0.9956811 -2.8456433 -5.258545 10.6228285 -3.7796707 8.89996 6.2667065 -2.689427 -1.3195535 2.0378354 5.154722 5.164991 -0.9842044 1.67927 -1.5112219 6.642291 3.5982022 -7.028083 -2.249951 5.858134 -0.85641176 -6.4981422 -3.742812 7.9074407 -2.513118 -5.31416 3.9726796 1.0374871 3.4634655 2.8983355 1.4004375 0.21439394 -0.42329836 -3.6821187 0.01681678 0.6853535 -1.3907787 1.1832741 -1.3010852 1.383914 -6.306638 3.0669322 2.7390695 -1.7152208 -0.92087233 -1.9123507 -1.0142543 4.0759645 3.3661866 -4.3113604 5.528457 2.6547449 -3.244524 3.1376626 0.08430991 -3.18488 4.263607 1.8967797 -3.5665696 2.239296 -5.7352905 -6.868184 2.4883103 -9.425278 -0.3214239 5.9895315 -3.5653746 -1.0055588 -5.5836334 3.075566 7.6438985 -0.22060406 -4.752693 -1.6669044 2.3897247 1.0225182 -0.03190103 1.0442704 0.18119009 0.7704513 -4.7763557 -0.8954723 -0.6957252 2.897145 -0.9282911 4.431238 -0.35991085 -2.2543237 2.8548179 0.8166757 4.7962027 4.41847 0.03222373 -3.2626061 -3.075791 2.900832 -5.932778 -0.1875757 -7.139724 0.8026042 -6.395761 -6.0754333 2.9620328 -4.207258 1.3536072 -0.68423986 0.14748773 2.000803 4.714145 2.3188257 -4.4871855 1.2433552 8.820541 9.400637 -2.7013457 3.3153481 5.3757772 4.28182 -1.0541247 -9.254577 -6.8962684 -8.619877 5.83313 9.798993 -3.3147993 6.4383383 -1.5672653 7.356945 0.07293379 3.2046402 2.8255959 8.490923 -3.4201665 3.1379616 -5.2658763 0.7768055 -1.1211933 1.4930903 6.517228	2,2'-dihydroxy-3,3'-dimethoxy-5,5'-dipropyldiphenylmethane is a diarylmethane that is diphenylmethane substituted by hydroxy group at positions 2 and 2', methoxy groups st positions 3 and 3', and propyl groups at positions 5 and 5' respectively. It is a diarylmethane and a member of guaiacols. It derives from a hydride of a diphenylmethane.
22815141	-1.2018032 2.573447 -0.89359134 -2.819623 -0.32680723 -4.235111 -2.975417 1.7039677 -3.5383313 1.1552572 2.737196 -2.4140747 1.062479 0.63457775 1.289704 -1.7708755 0.21503407 -0.48738432 -3.8484993 2.3159592 -3.4957387 -0.83438367 -0.67818964 -3.4168127 -0.45249197 -1.2025373 0.492755 3.6570356 -0.97733283 -3.8717475 -0.19481985 -2.2120488 0.031827077 2.4289925 0.60294414 3.2691867 2.206857 1.2908288 -0.46009415 1.4406964 -1.4501079 1.476958 0.15863389 -2.0222304 -2.5093162 -2.3889778 3.6270478 -1.3595686 -0.77872336 2.6979659 4.6922364 0.2692126 1.5291568 1.2581295 -0.18997413 -1.1600267 0.18886194 -2.0207727 -2.6857576 -0.0011155941 0.10837734 -0.6685099 2.1053767 2.3904688 -1.7592903 2.5880487 0.6255424 0.3741627 -0.5597551 1.5895766 -1.0231109 3.249967 -3.3062482 0.5134424 -1.8542612 -0.41075954 -2.9549532 1.3248489 1.7141479 4.9092965 -0.13529542 -0.5855594 -0.10001556 1.9196212 -0.8510009 -3.0617688 1.190956 -1.6947545 4.060609 0.8945988 -1.349892 -2.8102102 -0.6061987 2.6006136 0.45197302 1.612104 -0.45368057 0.38566318 -3.6906772 -0.29463843 -1.326597 -0.95688426 -1.9496992 -1.4386139 0.99072844 -0.33432728 -1.0851965 -2.6445735 -0.20444441 1.0584203 -0.88318324 -4.428579 -3.9060178 -0.6003603 2.177393 -2.1070585 2.9735813 2.7516108 -0.396302 2.903048 0.16268323 -0.3886884 -1.19329 -0.08471435 3.7147746 -3.6878908 3.708318 3.1356363 0.768454 0.672629 4.76336 0.29861155 -4.7346916 2.6316655 1.519567 0.3955782 -3.0078564 -2.6280608 1.5759574 1.6904274 -1.5774953 -0.90739906 -0.42585996 1.9350176 4.624881 -4.83362 -0.1128346 0.654907 -3.4774673 0.7583009 3.403096 -3.229693 -6.15318 2.5429957 0.58508223 -1.7314945 1.1488186 -0.6680713 1.0636288 -4.2394104 -1.598599 -0.6940246 -1.7305429 -2.549045 1.8510668 -1.290661 5.358453 2.9844334 -2.8066819 -2.4953446 -1.2637473 0.059272602 2.7120957 1.1002456 0.8769289 -3.2180529 3.007549 2.2349346 -5.2397275 -3.754509 4.8627253 0.06075876 -2.0287561 0.81952095 2.4920049 0.9163829 -4.262722 2.3880203 -0.8032708 1.7299092 3.9162602 -0.33643666 -0.8786647 -2.3124213 -2.1386209 -2.289687 2.8677673 0.9879739 0.19781119 0.093701385 -0.24113467 -4.561431 1.4408298 3.2336452 -0.5336918 0.18844701 2.027503 0.1584695 3.3528185 1.9319787 -0.07161662 2.3342712 0.3802039 0.24449319 1.8612202 1.6089058 -2.2846622 1.4731411 0.02598846 -1.1612935 1.3761263 -3.0488267 -3.3292475 -1.5334446 -4.471156 1.0541521 2.474796 0.45247915 -0.76805484 0.9081631 0.9439812 4.4426446 -0.98356825 -1.214006 0.9477317 0.4079126 -1.5620092 -0.19175446 0.41659078 -0.31439993 -0.08763693 -0.09663847 -0.22695217 -0.427854 -0.770282 -1.7701477 0.7482492 -0.27916202 -3.6327596 1.3798175 1.7064838 3.4859436 2.540741 -0.3833859 -2.8053925 -0.08188502 2.0289943 -1.2358587 1.1492349 -1.5455581 -0.35453564 -0.7510791 -3.155047 0.35751367 -2.3043106 0.14950752 -0.8594251 1.5528363 1.6042697 1.743115 1.1542481 -2.5431466 1.0446429 3.4781177 4.858581 -3.748342 1.7237451 3.436885 -0.6039845 -0.18537562 -4.6894665 -2.4652767 -2.2793791 4.4281383 2.579582 -0.66832197 1.9740275 0.15805173 2.2402215 -1.0740447 3.2061896 1.1924276 3.1491292 -2.9303725 -0.67134404 -3.5272624 -0.52050036 0.42575365 0.47978735 2.7651055	(S)-methcathinone is a 2-methylamino-1-phenylpropan-1-one that has (S)-configuration. It is a conjugate base of a (S)-methcathinone(1+). It is an enantiomer of a (R)-methcathinone.
92136141	4.478409 9.226468 3.8450356 -9.292424 2.0841572 -9.574459 -4.387786 8.408165 -6.0293384 4.582832 10.0003605 -11.292747 -0.28979865 -2.472418 -2.160217 -6.18302 -2.557525 4.030424 -13.262453 1.2628347 -11.244719 -8.3969755 -2.4670596 -14.413495 -5.266815 9.093088 1.5661843 8.269145 -7.649905 -9.900409 0.68719184 -7.0505004 -1.8212521 8.550312 9.243863 8.011114 -4.7276235 15.697165 -4.035985 8.646861 -5.6165695 -9.317036 -1.5626394 -4.4118824 -12.076598 1.6471958 -0.8698263 3.9201062 -2.0666757 7.2287188 11.4615965 3.5415416 7.9607725 7.19622 8.402617 -7.26385 3.953862 -0.98648936 -2.6708446 -4.8577476 -0.47842598 -13.552515 5.6881557 14.707314 6.263073 1.5573845 1.8372732 -2.4718862 3.2525375 -1.3855677 -0.3178209 0.67715776 -8.357626 5.669074 -4.1047907 0.75015056 -4.4422345 5.5650315 1.6550584 2.6389794 -8.311175 -5.030352 -0.12231371 7.0120354 2.5461762 -2.7541153 7.5579314 5.9625397 15.221792 -4.6717167 1.7798138 5.385968 5.0441227 -1.3757885 0.31918812 2.7482672 4.5297747 0.2045229 5.8252935 8.1191435 7.9487987 6.6405287 -6.9488287 -2.6564739 -9.400098 1.8369178 0.025690436 2.4100175 3.895362 11.0681505 -8.018424 1.7901824 -9.527153 -1.4576974 4.9619966 -0.77873576 -3.0458443 3.5856152 8.267225 10.182828 14.233402 4.38516 -13.030401 -0.3040728 5.3691945 -15.728074 10.921659 15.282362 1.304792 8.252939 13.391657 -4.1093135 -7.2576394 7.3913865 10.15714 -3.161485 5.5841875 1.7338039 18.198793 -0.57431686 -6.1824365 -0.16949669 0.16242182 7.677761 14.8521 -18.241167 -3.6092725 13.927131 -9.303338 2.4093447 4.715272 0.9604188 -11.143456 2.5467067 -4.148906 3.9976597 8.622313 13.37938 17.254683 -1.9241779 -12.324986 2.8016396 -8.827193 -9.537701 9.05398 -0.70424175 10.0342655 7.9721074 -8.404787 8.253161 5.6078534 13.474059 -0.005936268 -0.91427636 -4.4062815 -1.7064168 18.764526 9.889958 -10.971958 -17.481188 0.41760856 1.9854455 -7.1129403 2.80421 8.163879 4.289132 -0.6532241 0.4497873 7.40194 10.549339 3.420947 16.17258 -2.5622177 -1.453501 -1.7180448 1.2380708 2.2371068 7.3177133 2.5338678 0.1033708 -9.167467 -1.6523514 5.9604 6.598983 3.2739916 -5.978766 0.36066455 2.0414345 2.7953875 3.3356938 -2.6226842 -2.5427299 4.3230543 -7.698439 -1.4414458 1.3921514 -7.96185 -0.6713389 11.917055 -3.4032648 -4.9427686 5.211307 -5.638953 6.3207946 -19.651882 -0.025443107 -5.544553 0.8891552 -9.118568 8.151374 -0.9245336 3.6320062 -7.0333095 -4.790043 3.0669098 -1.5768484 13.160132 -0.5134869 -5.140312 0.43988454 1.0849047 -2.6160676 4.4433823 -4.5945168 8.88455 3.4836216 1.5959895 -2.7426414 -3.4447758 8.043512 7.884198 0.002076313 0.03597732 3.4882655 1.3034077 -3.3743348 6.8865056 -8.726116 -6.9420757 -3.8186169 4.331487 -6.059742 -0.7232545 -5.252127 7.675411 -0.16131334 0.68756396 -5.8903036 10.624304 -5.6361685 -3.6040816 -3.2912018 2.2768457 0.20107178 5.9573145 12.753979 -3.9793472 -7.730294 7.481624 -1.9780648 -3.2317965 -2.1804872 -4.002122 -0.9304044 13.248882 2.5050857 1.392796 -1.4338717 8.081936 5.43231 12.368896 2.8931415 9.485954 -4.507969 3.4724414 -10.287468 1.7374802 2.0932148 6.3852215 7.4231806	N-hexanoylphytosphingosine 1-phosphate(2-) is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of N-hexanoylphytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a N-hexanoylphytosphingosine 1-phosphate.
46224598	-15.420094 15.102298 -15.673859 -5.6698284 2.3247395 -26.67806 -2.6924758 11.252688 -8.700122 11.429208 11.121547 -37.78714 -7.965363 0.16223252 -3.3521209 -15.954921 -5.197704 -1.8131992 -39.36625 14.648677 -38.95477 -26.08313 -17.190474 -30.322412 -12.873362 18.533474 14.711773 23.823189 -27.810072 -21.046745 -5.998599 -16.330141 -2.1042075 35.356945 16.927761 21.566782 -19.618952 16.315847 -18.33204 15.525687 -0.7261272 -7.7423058 -5.263693 3.9010348 -39.434902 -7.6754856 10.260451 12.232246 -3.077145 32.450836 9.836736 12.152923 17.21196 21.245264 4.7390547 1.9208674 7.1065254 10.555177 -6.343179 -16.401445 4.053496 -6.5920835 19.914501 16.080336 -19.554167 -0.93049073 27.775436 23.4345 2.1334808 -3.3623388 4.93354 16.317627 -24.559942 -9.627971 -0.91616976 -19.07775 -26.202887 25.652994 26.063217 33.37128 -8.63324 -21.057598 -8.06104 32.72841 10.975591 -10.588403 -0.40842792 10.574471 42.661633 -13.815821 -2.5208073 -2.623224 -4.98073 15.022148 -11.19027 20.649218 11.733702 -4.4798717 -11.140495 15.687532 -9.031992 2.6326451 -34.58153 -0.9240747 20.36019 -4.5732956 -13.515433 -4.627904 1.2196332 38.392326 -42.323147 -18.347029 -24.05612 -4.5923767 18.228949 -6.3670106 9.197358 12.224375 1.9836622 44.822227 21.242325 2.7392392 -35.666504 -16.250238 25.517736 -34.534042 51.867466 18.519983 -1.4230531 33.52208 44.953125 -20.306509 -20.617285 29.210245 32.570038 -10.697289 14.910049 -1.0205512 42.077393 19.868603 -18.41397 -16.305883 1.8904305 27.871222 41.052517 -24.480135 -18.25261 29.99809 -23.405018 -6.0745173 11.637311 -9.60236 -26.96359 4.748146 -3.5734084 -9.197484 38.905167 10.834733 29.301926 -20.567076 -24.924006 4.59648 -43.061535 -12.945866 17.549168 -17.744585 34.027367 19.26045 -24.55948 -14.449535 -6.4367247 25.803968 16.4122 -5.972868 -8.980872 -13.10533 35.79692 50.600086 -32.6614 -28.590317 6.426139 9.099059 -17.407696 2.176027 26.75268 6.3060026 4.8987207 14.58643 26.946045 16.08103 27.41204 38.48022 13.011853 -4.670514 -10.874125 5.3743553 18.71964 18.055698 3.0731552 -6.0948877 -15.266739 -33.783447 26.535984 37.050293 0.3899483 3.9842553 7.580151 0.18334238 7.2558613 15.806248 7.484099 3.048607 5.835223 -9.295964 18.202267 11.577751 -11.420948 -8.957538 -8.041578 -5.1159906 3.1192224 -10.136181 -22.761333 9.550405 -38.62752 -18.444918 -5.1575937 9.911834 -14.049611 13.188678 -6.528688 16.607756 -13.937373 -5.376509 8.357549 -0.42422625 27.063864 2.2962255 -4.185356 -5.002972 6.201006 -7.3356223 -3.940237 -2.3515363 6.2186074 -6.5624275 15.231488 -11.304064 -10.632011 7.072125 37.985985 16.566935 -3.8382494 18.207472 -24.875458 0.5963062 28.262762 -23.307524 -4.4797463 -5.7783904 6.3361497 -26.912838 -17.052343 6.7008653 -2.6799111 -2.9158845 14.22804 12.100884 27.74108 0.75732124 -0.16870312 -13.958183 -4.184618 21.590605 32.515965 -5.7595377 3.9892075 -4.736793 6.444626 -20.734198 -38.07984 -9.092702 -12.029874 17.052576 51.39671 -19.714766 -2.0092895 10.071956 42.319263 3.6105316 32.738773 -21.720299 37.90527 -15.837349 -6.55923 -29.403194 7.6851377 -4.3178344 15.861469 15.228367	Colistimethate B is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid, commonly by the action of formaldehyde followed by sodium bisulfite. It is a polymyxin, an amino sulfonic acid and a peptide antibiotic. It derives from a colistin B. It is a conjugate acid of a colistimethate B(5-).
5281633	-2.7433364 1.201613 -4.5543084 -4.8942156 -3.6038723 -7.2193384 -4.630314 3.7107515 0.8628165 3.35376 9.093316 -8.963486 2.826391 14.223449 9.140561 -2.152929 9.509197 -1.8371637 -17.735895 -0.552328 -2.1973865 -9.3169565 -1.1107085 -8.857197 1.3161411 -4.4507675 2.4886515 15.293287 -4.210773 -2.1165042 -1.980478 -1.0052174 5.5175037 1.9265598 4.6803293 5.8266554 1.2961223 2.2414982 2.4240239 -3.593423 3.7031074 -1.3252723 -2.0681036 -11.666432 0.18063694 -0.30890593 8.016705 -4.0922275 3.8066945 10.322636 7.2382803 -1.6674647 6.374529 9.804435 0.9506819 2.6239483 -9.413918 -6.6733193 -4.4807754 -5.4660106 0.4203693 -4.459406 -0.6265772 5.809545 -3.8817701 0.71486175 3.9691074 2.2791488 2.0615485 6.095065 6.1463103 -3.1828618 -5.7018595 0.99690175 -3.2583783 -4.7110453 -8.492097 11.098354 10.743236 4.031166 -2.7281811 -5.288406 -2.005673 0.9954772 1.8779805 -1.0073423 -0.871526 -4.1958647 9.733627 -3.016217 -2.0671437 -4.895586 3.8614829 -0.5230834 1.86703 2.7383556 4.4528856 0.5117167 -3.2619188 -1.7482483 2.2455125 -9.061084 -11.824241 -3.6998837 4.5506454 3.6138682 0.024575457 -1.7930813 4.4870505 -4.046311 -5.721773 0.15743668 -6.72481 -1.2926122 5.336682 -7.841214 -1.3937396 -1.1953769 5.8767614 12.99356 6.6719613 2.0797067 -0.51621354 -1.8921516 6.909355 -10.453937 7.433371 6.736484 -6.608581 5.818277 4.554591 1.8190949 -13.010012 4.4142466 14.84516 4.8745313 -3.2534428 -1.5179329 12.417419 13.416952 -7.0915895 -4.687589 -4.1324143 10.028315 10.866711 -14.454531 -1.2170031 0.45559666 -11.654841 0.21651733 4.1268325 -2.1939592 -21.070091 5.973638 -1.7739921 1.5868578 8.672171 7.01251 4.504163 -9.633359 -8.720234 3.9176893 -0.58081335 -9.162875 8.68944 -4.085283 10.605397 8.546813 -4.8249154 -4.3990283 0.96349984 8.603986 6.0052476 -0.1319 -2.7275438 -0.96152127 8.325123 5.0476947 -5.1879067 1.7464585 4.4055767 -3.6165028 -12.261647 -4.6664186 6.3316007 -2.9276175 -7.3194213 3.962696 1.2361015 2.170765 4.792179 4.82262 2.8815567 0.4587003 -5.0462227 1.1643816 6.173818 -3.6826959 -1.4161634 0.15592422 1.978421 -8.3299675 3.6874218 5.1474776 -2.9178112 -1.4623041 1.5649142 -5.3318067 5.6957064 0.61585444 -6.080724 7.135335 -0.029903643 -4.326113 4.57918 0.82389075 2.096696 4.060118 0.298454 -3.563155 0.65747446 -3.1300514 -6.4392614 2.0799315 -9.10603 0.17964177 6.141475 -2.242071 2.986017 -4.8877187 5.787209 7.126547 0.94332784 -2.8277552 -2.4778013 -0.29056972 -2.0672305 -2.40765 -2.6345599 -6.799224 1.266166 -3.8433697 -4.8723555 -2.1299884 2.1339445 1.5145444 3.4838977 0.6560153 -2.5806327 4.79762 1.8299882 5.3657174 2.9623961 1.3915603 -3.8201764 -4.397784 3.9467843 -9.99802 1.9217707 -5.750841 -0.44778758 -10.046203 -6.7265134 4.835152 -8.390523 5.4428334 1.753427 4.4038982 3.428984 5.1053495 4.4142795 -4.6101995 0.9130283 14.169287 7.7912493 -0.12585558 4.632537 7.282285 4.54383 -1.5399908 -15.376204 -0.6931264 -9.559942 4.37073 7.372331 -8.106859 2.4542267 0.7345557 12.075623 4.835304 4.54118 2.1810112 9.9746685 -0.3731801 0.19638385 -6.8643126 3.2091846 -0.57178855 4.240259 2.2909732	Gartanin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has a role as an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.
91845679	-4.715457 6.287832 -2.0389643 1.6058517 1.2095834 -25.05802 0.85402477 2.520732 10.640187 5.0528035 5.1691055 -8.184937 -8.709537 8.361451 10.587881 -6.245314 2.521788 -7.083548 -25.174538 13.534922 -11.850445 -15.318682 -7.0379796 -7.0393004 -6.170834 -0.8764184 1.9427564 8.012135 -6.0476084 -3.8794746 -1.5211779 -1.0196011 2.6099088 14.029715 11.131339 5.92693 -5.5169024 11.014045 -0.35575324 -2.2507637 -8.411316 4.89298 2.3320131 3.5245705 -6.197748 -1.3713531 5.4166284 -0.09245114 -4.453716 21.043306 6.989834 3.012836 13.34691 6.961862 9.130234 6.6722193 -10.541503 9.04867 -4.468296 -4.732596 7.7939844 -7.945638 -0.90413016 4.7414446 -11.760581 1.5306811 6.30203 6.167905 1.8290602 -2.9979448 5.280051 -0.8906026 -6.1826057 2.102338 -1.8002169 -10.234777 -18.330906 15.425538 7.5560584 10.114838 -3.0255923 -9.024559 -4.021239 4.796282 3.7043324 -4.6152387 -1.7543353 4.5912595 10.629962 -2.4499755 0.057503168 -2.2408578 -5.4284496 5.7394166 -1.3468201 -2.8841941 15.084365 -3.5923707 -2.6523087 0.51848716 0.35771745 -0.49090618 -16.937756 1.9527454 9.768075 2.1656349 -5.329877 -2.0020514 2.9569457 2.0846364 -16.627869 5.256283 4.4395905 -4.0699186 11.703193 -5.4438286 -1.4413887 5.910941 6.0231028 15.611888 12.150518 2.5730283 -13.274114 -12.365033 10.70373 -13.810513 18.674885 4.038977 -10.20051 8.559453 2.7776995 2.1448653 -9.15707 15.46329 17.608692 3.6560059 10.007368 -6.6579013 13.092803 13.398116 -9.678152 -1.8803396 1.3352584 2.0659196 24.58718 -6.395561 -10.348008 14.296936 -8.350631 -0.51423967 11.890835 -4.0037847 -2.9635186 -1.2207252 0.088553354 6.2707424 17.759188 4.1365786 14.42378 -2.6623428 -13.622605 1.1160057 -10.7682705 4.9557977 5.3616953 -4.7121344 25.382664 4.885717 -14.02065 -4.908537 11.491963 10.575143 11.237083 -1.7892288 -3.4120858 3.5235186 16.13392 15.482881 -2.4690511 -1.1078115 -7.9022865 8.102673 -12.125678 0.37586164 3.2561936 2.269358 1.8484282 -4.191472 6.469667 0.022141181 8.088732 8.373186 8.416149 9.418462 -0.9727979 0.3276661 9.331937 0.82244575 -0.22413108 -0.6049701 -5.3725667 -11.59643 10.624488 15.954192 5.1440496 3.717633 -0.9150275 1.2173259 3.457963 11.706581 -2.718253 -1.1026317 -7.152204 -3.0346112 0.60153127 6.1103344 -1.5597426 -4.182404 1.1129669 -7.1203647 -6.7364707 -2.2166324 -7.7123985 10.246015 -3.4081688 -12.81888 -6.501617 8.219737 5.908591 4.863999 1.9886488 10.483503 3.0063455 3.7373056 -2.7404752 0.34738094 11.069677 0.3508575 -16.041893 -6.916187 -2.7397826 -4.1339326 -3.6276724 0.9623598 3.6588564 0.89954954 8.226371 -9.444974 -5.2121406 -4.3738685 3.004437 6.927761 -3.464187 6.272151 -1.3180584 5.146533 2.5700037 -14.276585 -3.1136827 2.841652 -3.4057796 -7.4732256 4.3086433 0.4521332 -1.4460452 -8.9429865 5.901349 6.8324413 5.594264 3.3075395 2.865479 -2.1876266 0.008068144 10.181736 16.832315 8.491861 -0.22943619 -6.4430594 10.280315 1.9693955 -6.603169 -3.684661 0.9073192 8.25579 17.281057 -13.943785 0.9039472 -3.9173653 16.245434 5.0726647 11.239824 -12.170779 18.947578 -3.539238 0.9886765 -14.272248 -1.8496548 -5.362513 12.784305 5.2633796	Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS6S is an oligosaccharide sulfate that is Delta(4)-beta-D-GlcpA2S-(1->4)-beta-D-GlcpNS in which the hydroxy group at position 6 of the 2-sulfoamino-beta-D-glucopyranose moiety has been converted into the corresponding sulfamic acid derivative. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids and a monocarboxylic acid.
68704	-1.2560265 2.5228662 -0.7517338 -4.5607805 -0.04880908 -5.1625853 -2.6022239 1.4560347 -4.328414 1.4849527 4.7445765 -6.5852914 1.1850674 2.821921 0.9787029 -1.4309803 -0.9948895 -1.3358622 -5.641236 3.0982318 -6.1284842 -2.1681502 -0.9390721 -5.536386 -0.8027326 -0.28154773 1.3179532 5.7968073 -2.6559296 -3.6966546 0.23647222 -2.6708963 -0.45951208 2.6734893 1.7436658 3.7923102 0.7839155 1.51097 -1.362606 3.7364886 -1.5988674 0.2911005 -0.05738096 -2.0922825 -4.1750607 -2.060559 4.57461 -0.8750782 -0.6001303 3.9424772 4.5932374 1.7491577 0.6695446 2.1402054 -0.07904503 -1.2794815 1.3027738 -1.5181462 -2.1084502 -1.2926877 -2.6277556 -2.3730297 2.3929007 2.862089 -2.2384503 2.437467 1.9203209 0.75917065 -0.85814416 0.40818205 -0.6086294 4.2242146 -4.145297 0.15050125 -2.683122 -0.6962509 -3.7201834 2.3825796 3.1192064 5.5948668 -0.99342036 -1.0161586 -1.0219455 1.9529744 1.0778883 -2.6953363 0.85387427 0.35753387 5.7157345 -0.9326341 -1.9157815 -3.0665402 -1.3699077 1.6705735 -0.061331853 2.311217 -0.061575323 1.2886544 -5.189704 0.98161495 0.43780673 -0.9132946 -2.8476212 -1.9376924 2.098789 -0.61733973 -1.8990642 -1.3493611 -0.3611222 2.6540499 -3.3451676 -5.2466283 -5.301138 -0.8972031 2.0360906 -1.844603 3.3157566 2.9840615 0.23775493 3.8972983 1.0367064 0.024656713 -2.8590858 0.30073145 3.395953 -4.9371777 4.829657 6.5746527 0.18207034 -0.0053172708 6.6257553 -0.11072796 -6.1647906 2.6913252 2.079704 -0.19899052 -2.7396026 -2.3026767 4.8223 0.9718287 -2.7394311 -1.0240643 -0.107460186 2.8838882 6.841585 -7.2162533 -0.5316976 1.6244757 -4.382235 0.42930746 2.9248323 -3.6652107 -6.953811 2.5129282 -0.2600656 -1.961209 1.5367942 1.529526 1.7460883 -4.278834 -1.9510274 -0.03789123 -1.7155782 -4.2679825 2.6251464 -2.4093473 7.038827 2.5887024 -1.9132426 -1.9332397 -1.9403929 2.8540049 2.613221 0.8990029 0.044873297 -3.6365 5.265889 2.471678 -7.088655 -5.468135 5.447721 -0.667802 -2.9868147 0.82261807 3.7143703 1.3460841 -4.0558414 2.6517591 -0.33166277 2.685709 5.358633 1.8251445 0.36149272 -3.6606512 -2.0394592 -1.3083482 2.1028337 1.7436023 0.5696813 -0.6638795 -0.78699815 -4.309312 1.1374099 2.9386969 -0.14577048 -0.065933764 1.7700173 -0.13794987 4.371127 1.8009074 0.18954897 1.3206943 -0.12698534 1.3385516 1.2120068 2.1737733 -3.5970385 2.5161104 0.22632644 -1.57358 0.6770946 -2.8438773 -4.1820464 -0.8130508 -6.215596 1.6339225 2.762067 0.4602584 -2.6734376 1.2404844 1.8179978 6.0243764 -2.3025405 -2.7603166 1.2526265 0.10184895 -0.523206 -0.2699054 0.3396966 0.011936046 -0.30765012 0.13690826 0.99321795 -0.49698082 1.4211005 -1.2398075 0.41005364 0.11698893 -3.8228734 1.6458511 2.1409645 4.1526346 1.2665344 1.0823324 -4.003218 -0.4970651 2.9263554 -1.4819481 0.99682134 -0.98047125 0.3519945 -1.9551265 -3.0155134 1.750472 -1.9294163 1.428316 1.0860312 1.7989894 2.7905831 0.99140143 1.4148 -2.688597 -0.74450886 4.439794 7.2891684 -3.2087338 2.8038716 3.8955052 -0.3090748 -0.5819263 -5.7495766 -2.7471611 -3.40694 5.319463 4.8140182 -0.47626662 1.541219 0.7769007 3.5164287 -0.3797861 4.6212335 1.064161 4.261926 -4.7675548 -1.242737 -4.649012 -0.94477534 0.8785436 0.87053823 2.2615237	Ibuproxam is a hydroxamic acid obtained by formal condensation of the carboxy group of ibuprofen with the amino group of hydroxylamine. Used for treatment of pain and inflammation associated with musculoskeletal and joint disorders. It has a role as a non-steroidal anti-inflammatory drug, an iron chelator and a non-narcotic analgesic. It derives from an ibuprofen.
11634607	4.140425 8.836158 -7.017869 -1.4525474 -7.1113462 -5.5557694 -8.453602 0.08596575 3.6279094 9.91705 7.9582286 -7.614069 -2.4679613 18.849874 4.6932144 -2.9259193 14.7098465 -0.75010026 -16.37221 5.8959928 -4.2730055 -17.341034 -11.186859 1.6513617 -6.899277 1.5426658 -0.74701476 16.625795 1.0742134 -9.409817 2.6594923 -3.047748 -0.21632624 8.705149 12.04411 2.1277573 -0.64761025 5.670181 -5.906525 -3.3580303 -4.89793 5.1706376 15.137823 -7.828745 -1.3773903 -7.05065 3.953614 -3.598666 -1.6732411 6.8436346 11.381399 -6.3222585 8.962101 2.9665744 1.5897455 9.522201 -2.8218946 2.5927885 -2.0289419 0.016432285 8.922271 -6.2755113 -8.018652 11.4222975 -4.341357 -2.2055383 6.1658087 10.503858 0.7653551 -2.3535676 -4.85216 1.5892397 -8.336249 -2.171448 5.8945303 -5.4694247 -3.9214787 15.788337 7.847835 10.661364 -2.7214768 -1.9839336 2.4446666 9.137159 2.5060341 -7.1355577 3.9021482 -8.186493 14.772322 -7.7623467 2.554134 -0.65069187 -3.3866246 -0.074177876 -4.8958983 6.454654 1.3427044 5.53827 -6.480306 -4.4981823 -0.2867691 -14.925917 -11.8054 0.32042742 11.56506 5.2592177 -3.6357644 -9.949823 -4.2016735 6.013618 -9.251908 2.3583558 1.2673652 -2.3842938 10.816742 -4.7029023 0.31106597 -3.5331824 7.5579457 9.737785 4.115581 1.5230868 -6.0735025 -3.4907691 11.500334 -15.338462 13.553057 3.1369815 -4.2911706 9.322573 6.393355 2.2699046 -11.980965 2.7039068 16.587572 6.6355534 5.433143 3.8964016 7.72539 14.390462 -4.585765 -1.1341138 -3.6546428 5.32244 5.178805 -5.7226105 -8.544266 4.8555884 -6.835143 -3.0461068 0.54418033 -4.695594 -15.914937 4.84873 2.1671236 -5.007543 9.014418 3.1433043 3.1020932 -8.326447 -5.160156 4.3113194 -6.2495265 -4.5075417 -5.036301 -1.3576522 14.746995 5.8182445 -10.558327 -6.970126 0.14442778 7.8699403 4.895621 -0.08453698 -4.184537 -5.035269 -0.12653106 6.8516517 -0.5242034 6.5568385 -2.402554 4.8087206 -12.450589 -4.7351475 2.8338375 -2.165752 -11.170177 7.3818517 3.5396934 1.3199178 6.382171 5.7540665 2.9083693 -3.136733 1.8046128 -1.1184574 9.614258 -1.1958443 2.485259 5.6283193 1.7525114 -7.048581 2.9440262 11.429338 3.123782 6.02121 4.7216883 -5.27401 5.102222 5.1959057 1.3857495 4.23118 -1.5330589 -8.592261 3.2651339 1.844883 -0.110281125 -0.8577126 -1.3959341 -0.38892755 5.0158434 -12.198977 -4.4614735 1.2006574 -3.0157747 -9.65814 0.5263721 -1.4326096 2.8637795 2.0697067 3.0425549 5.544532 9.217614 -4.2945833 0.8624813 0.73189366 2.594983 -0.50337327 -2.3010418 -12.5943165 -7.0963683 -5.461819 -11.205878 2.7199335 -4.8035793 -4.646107 1.5932864 4.3261003 -6.155061 -9.39892 5.702 5.464163 -2.78003 3.500438 0.32067537 6.483973 8.332834 -4.42244 1.6722033 -1.4885995 -8.395511 -1.2504127 -7.618976 1.2871547 -9.405606 -4.5812716 4.183923 -2.9596906 4.5973997 1.6590403 3.0672526 -4.285521 -4.1303854 12.021388 8.937447 -2.9327245 1.9480783 6.4886637 -1.1478968 -6.6275163 -17.650068 -5.8141437 -1.5425855 9.200146 4.656892 -8.5385 -13.150975 1.6173502 13.910497 5.6775503 1.69672 -1.9865344 17.930475 1.9415274 -4.0051556 -15.577896 8.037475 -5.2485523 -0.63338745 11.925707	Kadlongilactone B is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and an enone.
6475749	-0.3763262 6.1014724 0.3139223 -8.706953 -0.57867247 -9.944658 -4.3697305 3.2990482 -6.6887083 2.3167355 9.543721 -7.0001597 3.5360785 -0.38015383 0.86434186 -4.6873193 1.0835165 -0.52476996 -10.62717 6.573285 -6.194703 -5.058846 -1.7230499 -8.530947 -3.3460472 0.59584916 4.704426 6.190865 -4.247885 -7.6221485 -1.2339925 -3.8511136 0.868547 5.33477 3.019751 5.968406 1.6832572 4.9031734 2.2293131 7.219899 -3.2935228 1.7676897 -0.87196237 -3.305814 -6.5471325 -1.89908 1.7556689 -0.6279384 -3.742071 5.5442038 8.199034 2.7486882 -0.46637177 4.1121554 2.2235296 -0.627706 1.4883356 -0.018319398 -2.1274376 -2.0606468 -1.5194942 -1.1878033 3.9658024 4.8223143 -4.839573 5.047578 2.963195 1.596134 1.7638927 1.2981168 1.9421493 6.2131653 -7.326338 1.4564492 -4.666808 -1.1052053 -7.0205026 3.361606 2.524763 9.594343 -6.3254857 -5.443248 -1.4687829 5.1108184 3.785368 -4.1729527 -2.3960156 0.87975967 6.7891064 -0.35050738 -1.2458411 -1.9978659 -0.18834613 5.855312 -0.30269444 0.75837636 1.0519342 -2.108049 -6.794414 0.91196203 2.816792 -0.5180881 -5.0416527 -5.109177 0.936186 -0.5912218 -0.8460074 -4.854472 0.17170827 4.0392547 -4.0037584 -6.3106503 -8.584426 -0.9515208 4.1634874 -2.4746206 2.8036604 5.705873 1.0399992 5.385099 2.737386 -2.332104 -3.851068 -2.002101 6.540172 -8.712748 8.103499 8.636393 -1.0936977 1.8511316 8.56552 -0.50972646 -8.312749 6.9877152 6.3215017 -0.18570006 -3.334828 -3.7214491 9.588726 2.5144725 -0.35313508 -1.0728834 0.76735556 5.278289 11.462568 -12.444783 -2.8009095 5.025781 -5.5897593 1.2130315 5.379166 -2.6261942 -7.6142397 3.5513895 -0.75088215 0.7626319 5.1947317 3.1491587 5.884054 -6.9510694 -8.281182 0.47951123 -2.144855 -5.7803373 5.266662 -5.8706512 12.8674555 6.2738547 -5.275229 -1.6721939 -2.0385773 4.97639 4.016173 1.3833092 1.3444668 -3.5500104 11.417213 5.1865516 -9.906075 -8.79237 8.746771 -2.8604486 -7.7180004 2.255624 5.892716 2.8693652 -6.775601 1.6090072 0.35566673 2.932166 7.655182 3.768228 3.5358412 -5.6560383 -3.09071 1.5680704 6.508756 1.4832152 2.1060028 -1.4161443 -4.372522 -5.6216145 2.1091046 4.4634666 -0.9426836 -2.6245012 4.2503586 0.8325478 6.492231 3.7214108 0.08579004 4.018635 2.4637902 -1.2726839 4.9150267 2.3614337 -7.011071 0.06144163 3.0925257 0.11244328 1.9049685 1.7090324 -7.1280303 2.4604669 -9.508106 3.425129 0.93548214 2.1858783 -4.5900474 2.598687 1.1162871 7.885748 -4.6248136 -4.3913527 -0.12112042 0.8042283 1.2687967 -1.9448789 -1.9282799 -1.0344536 2.354154 -0.11637999 -1.1056203 -1.6729167 0.7800628 -3.7877297 -1.1576664 -1.5561588 -5.456063 3.7229457 5.5038214 5.9036255 0.5371591 1.2917507 -4.8470907 0.19246334 7.1782403 -4.4830747 2.3188698 -3.6554787 0.007847622 -6.3864756 -3.8131075 0.09764823 -1.8885577 0.9868281 3.9442036 3.9243429 4.5063047 -1.5508205 -1.611572 -1.6580985 3.566994 7.3968697 7.291869 -3.0747907 0.068802 3.46049 -0.98502606 -0.62713164 -9.444537 -1.5563642 -3.4771702 5.473212 6.2177777 -0.14140485 4.5696516 0.64122057 4.7902694 -1.5677689 8.387018 -1.1629007 5.1894455 -3.5180004 -0.7283073 -5.98754 1.6036685 0.5218495 3.5114086 5.436395	Phe-FMDP is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-phenylalanine joined by peptide linkages. It has a role as a metabolite. It is a dicarboxylic acid monoester, a dipeptide and a methyl ester. It derives from a L-phenylalanine and a 3-aminoalanine.
439153	4.5948486 19.57411 0.95939946 -0.97040254 6.078922 -26.384052 -6.6718206 11.902887 13.124471 10.363794 6.378596 -15.295037 -6.1230555 14.491764 7.132781 -4.61404 6.5300503 -3.5763004 -30.594105 13.88881 -11.838597 -14.326761 -21.064701 -6.583874 -12.770764 2.6909158 -2.7338145 11.025615 -1.0872796 -12.655228 2.6011257 2.573073 5.3656726 8.558377 19.877907 -1.2750626 1.3090767 12.211732 3.7513428 -4.6198945 -14.132075 7.105586 -1.2760755 -4.117771 -11.092988 -0.34534556 3.9587235 0.92955464 -1.9081242 10.285028 15.879313 -6.712145 9.142406 6.035214 14.407254 -3.9969409 -4.5514655 -2.3892634 -10.075029 -8.036321 4.844549 -8.300466 4.614211 8.709146 -8.570232 0.98185384 2.4592483 5.0365553 0.7874741 0.9824189 2.2667525 4.784163 -15.626451 4.6406994 -0.0738327 -0.5570563 -15.266689 12.631547 2.9167855 7.090432 -5.1068306 -9.303453 -0.47244576 6.8456917 -0.13063365 -1.8092369 14.331494 2.8811958 10.330085 -10.891267 -3.5268683 -3.7096298 4.107077 0.08077259 -6.6104536 -2.5492182 10.063057 -2.5534117 0.17098 -3.5001194 7.8063145 2.0876076 -16.84448 1.2351719 8.598402 -1.1832716 7.2632384 -2.3822982 2.6558123 12.670409 -8.950998 0.97550225 -2.3070748 -3.3749824 20.983038 -6.18478 0.13366523 1.2150366 17.077091 9.907665 13.860772 -2.1923838 -23.944078 0.47888628 10.420027 -19.00441 26.793596 10.665603 -5.7510977 14.685971 6.510536 6.2095814 -16.568382 17.316792 29.936226 4.1239557 10.271716 -0.24854088 18.809986 18.16342 1.6044518 -3.5391195 5.5111523 9.143691 24.077166 -10.051792 -6.6814637 24.124216 -20.32622 3.7269318 16.76674 0.83459234 -22.902922 -0.10262355 -4.2185483 6.352521 21.18307 15.773384 17.837965 -8.837305 -12.204782 -1.7333167 -19.482964 -4.403253 6.156422 -12.697359 34.665306 8.061181 -10.674901 -4.5932856 5.9085007 4.1369867 15.878955 -7.2330875 1.7743751 -2.5130005 12.246088 4.8241105 5.30016 5.0034165 -5.438877 0.36744678 -6.320086 -7.6609507 11.557057 -5.240503 -0.16614017 -7.4388204 -0.26553148 -6.547758 16.962904 4.040974 1.4881746 0.90930253 -6.6405168 7.540847 0.20521101 -6.4597225 -2.5145755 -0.1473435 -1.3818977 -9.855653 8.629057 15.662735 7.4183593 4.100606 2.3177433 -7.258001 9.255218 13.654192 4.68816 4.3065157 -3.621574 6.5039163 -2.6777222 12.033182 0.88707197 7.049196 7.10029 -7.1085796 -1.6766175 -17.906546 -6.039835 4.816141 -8.681202 -12.196308 -7.7723775 -6.0618033 5.717589 -4.530912 0.13905014 8.846246 0.97784984 -0.7107994 -3.3597677 2.4858873 14.469565 -2.4647565 -5.2509 -7.269416 0.31853428 -8.192478 -7.564507 -0.6265991 7.6024857 -3.4020789 1.6503717 -7.096712 -1.912433 -6.055942 9.177016 7.9288864 3.2789443 3.2597535 4.517413 15.151314 -0.9954918 -21.52042 -7.052642 -3.1607506 -8.449656 -6.310701 -2.5524676 1.413385 1.1469872 -5.626453 4.700889 4.907441 2.8654525 0.43365774 0.71867335 6.7959247 7.8989944 -3.4103339 20.069107 6.5598297 3.2400534 -9.763569 -0.4723179 5.2024717 4.711753 -9.355692 -3.4077954 -1.0138276 6.726531 -15.3978 -2.8319943 -8.639989 5.9625506 -4.9877605 5.1788664 -5.0802665 14.838988 -4.764767 4.1938987 -13.598011 -2.8384712 1.4143574 2.744035 7.458263	NADH is a coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NAD. It is a conjugate acid of a NADH(2-).
5315614	-1.0891937 4.3069015 0.5522169 -6.690118 -0.29333186 -11.691205 -4.928689 3.3643296 -3.1825957 2.703593 11.7746935 -9.036704 4.713175 7.561288 6.0085993 -0.8681733 3.2828648 1.2743117 -12.097147 5.868431 -6.265382 -7.023044 0.32532752 -9.634405 0.522125 -0.49691403 3.0362115 10.820547 -4.300984 -4.092824 -1.7145422 -4.3270936 2.6688187 3.3911932 2.8053598 4.131298 2.4810174 3.608156 1.6881572 2.0990486 -3.327843 0.3601166 0.38539362 -6.6716566 -0.90793824 -1.5006087 6.9710855 -2.802547 -0.51818 7.4337277 8.675971 1.8883424 1.0993682 4.09482 -0.26563168 0.5973172 -5.8708596 -2.1329958 -2.0726385 -0.69203466 -3.8483038 -1.713049 -1.1553502 2.2672422 -1.9398115 1.3068357 2.1308424 0.29736024 0.89684373 1.917589 4.862751 1.3514377 -3.6464665 1.4087406 -5.2468905 -4.997805 -8.406266 8.156205 6.714736 8.483899 -0.15294784 -5.4533257 -1.2569449 -0.663251 1.4740139 -2.7943506 -2.2496512 -0.31559956 8.535946 -2.675618 -0.6107029 -5.9970536 0.13229868 1.6358513 0.40249246 0.74146783 2.8737547 -1.119743 -9.103698 0.15228441 3.5775404 -5.1757374 -8.362522 -3.633606 2.7383006 0.92885524 -1.0061624 -5.2962613 2.3640172 -0.75236684 -3.8402784 -4.525488 -5.1339273 -1.2373962 7.964005 -3.3161898 2.305796 0.38491184 2.6603992 6.7151685 5.2802076 -1.5627855 -5.293996 -3.232446 8.054718 -8.530504 6.1545935 9.367833 -3.339331 1.4142474 3.7677503 0.19435939 -10.122276 -0.12666816 9.318747 5.832538 -2.305026 -5.6684074 7.676706 5.6055856 -2.5161602 -0.28891692 -0.5042256 5.1725926 12.066941 -11.468676 -1.5431615 2.2573144 -5.1025248 1.4928533 7.5276513 -2.9812343 -13.832837 2.1138353 -1.964174 3.3022418 6.166302 2.2711673 1.701535 -6.9305663 -5.2707267 1.5432019 0.32092863 -5.8180127 8.139936 -4.707273 12.899925 5.7592106 -3.9657161 -3.3704836 -0.9017326 4.761981 5.564208 -0.19473504 1.2927461 -2.1405208 7.3993697 1.2663897 -6.057134 -0.61948436 7.445608 -3.5663965 -11.658921 -2.3771484 4.034457 -1.8906218 -7.7884455 2.4867306 -1.1443207 2.7398279 8.1563015 3.2050643 2.7585697 -0.8991295 -6.7652607 1.5713706 7.220242 -1.1674448 -0.3973273 -2.1448517 -1.2045884 -7.7700777 3.5714967 4.048689 -0.9505739 -2.2133718 0.97634536 -2.6195757 7.249567 2.367419 -2.2230027 4.8808246 1.3459077 -1.5980264 4.244432 0.43355262 -4.355704 1.1370523 1.5963295 -3.3694534 2.3554962 -4.13146 -8.371044 0.82309294 -8.989233 0.3202676 4.2655835 -0.24543299 -1.2204869 -2.7353466 4.908744 10.597984 0.49279103 -3.7170577 -3.0041225 -1.1224953 -0.69487834 -0.579232 -2.2689252 -2.6303809 1.6333901 -3.7787516 -3.1058576 -1.2524285 3.2425654 -2.1518016 -0.45861185 0.16168928 -3.6551993 3.3971932 3.4065197 8.199427 0.5920187 2.3434322 -4.470974 -0.91830146 4.023958 -7.009906 0.97678566 -4.8292475 1.1589433 -6.971657 -5.005116 1.5036119 -6.6604643 1.6770275 2.1269796 1.9182866 2.9271088 2.3364408 2.097371 -2.5568295 1.0646756 11.409647 8.26934 -1.4300476 4.5772743 5.2787094 1.3438231 -0.33610088 -9.243439 -5.011834 -5.7037587 5.7696266 6.815539 -3.7260604 4.5833554 -1.4379001 6.2272553 1.9139633 3.882875 1.4082438 5.9163966 -2.7592423 1.3096471 -5.78656 2.6587808 -2.7458823 4.485945 3.84195	Rosmarinate is the conjugate base of rosmarinic acid; major species at pH 7.3. It is a conjugate base of a rosmarinic acid.
6728	-0.6582818 7.2437606 -8.609588 -1.8401753 4.972017 -7.8409977 -10.507154 3.2269268 -10.515073 11.249988 10.560135 -10.358787 1.1449077 14.473488 12.026462 -4.905242 0.84800893 -0.85533106 -15.592373 4.353127 -6.400607 -7.5832815 -0.9463159 -2.837493 2.1014853 1.5991513 -5.0270305 9.623211 1.6975341 -14.55522 -0.05651597 -2.1907253 0.16956532 4.868749 2.605094 6.117689 -0.8046217 9.587693 1.832435 -1.980838 -2.790472 3.2178695 2.5090666 -8.5721655 -1.2812989 -0.43609947 11.961926 -8.769561 -2.5187416 3.791783 11.687361 -4.6503134 11.542875 2.1736836 2.6314647 -1.6633387 -2.906489 -7.85835 -7.056342 -0.93968904 5.6071815 -3.2985296 -0.035583504 0.748327 -3.787732 4.8717775 1.6250303 -0.85831076 -3.9597688 -0.39478934 -1.6869471 -0.38784868 -5.675176 3.7195976 -0.4660566 -2.4856803 -4.5479164 2.667716 10.334759 6.3619494 5.0034814 -3.0622678 -1.0362667 1.459492 1.7787732 -3.4139266 5.3743687 -2.810138 6.507975 -0.24301274 -1.3429173 -5.6042557 1.6546273 -2.7225866 2.0475278 3.4324057 1.1149704 -0.15062776 -5.5063004 -2.3046076 -7.079988 -7.160713 -3.0583234 -1.3149562 2.5184007 2.3165464 -0.12722096 -9.330229 2.976478 4.440462 -10.83029 -4.0178185 -10.3759 -3.7846932 7.5737777 2.7713041 6.05895 4.5964828 -2.43229 6.965207 6.0936856 -4.8706965 -2.3353288 0.024383966 10.370667 -13.859734 8.420201 11.002976 -0.66358685 6.6824985 9.15604 -1.0131183 -10.883552 1.0878941 2.0293357 7.35181 -1.2938696 -7.1046705 1.0202549 3.8966925 -5.180331 0.54206955 1.1472992 1.6056682 11.117436 -4.9080305 1.5847518 -0.2668326 -8.777504 0.9806943 10.1538725 -12.741238 -17.603434 3.9252462 -5.2124243 -4.2003493 0.78498846 -0.9670322 3.4441836 -6.44509 1.8647823 1.8209983 -6.5030594 -2.9403572 11.2508135 -2.8338027 8.294415 10.294247 -5.7214394 -1.2183331 5.2576866 4.0209346 6.999564 4.826187 7.8387036 -4.9206505 10.170166 0.26930016 -10.415808 0.7415621 10.3945875 3.6408992 -8.176275 -9.303114 5.3737335 0.016464457 -18.09712 9.547476 -4.052481 1.1747367 11.836531 -0.43767107 -1.6261508 -1.8398005 -4.8065214 -5.803945 5.9910684 4.121736 0.6391956 3.156517 1.0860695 -15.4697275 -0.6883422 -0.5913695 3.2331033 3.705113 2.7563117 -4.2655993 7.3823066 3.5062473 -6.619272 14.465434 5.6236463 0.45161504 7.024111 2.4439554 -2.3127787 8.457021 -0.7725922 -7.122052 3.1167834 -11.854464 -9.3325615 -6.4285216 -5.7709036 -0.52541286 9.748763 -4.735109 6.956051 -4.116627 8.101736 14.751738 2.584143 -6.7935157 0.106907524 3.8064454 -5.1909738 -0.7822227 0.7017063 -5.6143675 -1.2057518 -3.1157548 -2.635043 1.9963415 -8.81516 -3.660829 6.3112874 2.5064445 -8.073081 2.5059502 0.57643896 10.545898 8.162373 2.954325 -3.3346844 0.4300933 5.5764523 -0.18729496 -0.30976757 -11.611539 1.4061438 -2.02241 -8.378969 2.8097308 -7.20425 1.0909158 -1.4454486 -2.261251 2.0081763 9.41793 0.08337915 -2.3153245 1.7967212 9.85787 12.48366 -10.719066 4.355916 10.654392 4.043979 -4.133591 -10.254277 -8.655481 -2.3351283 13.33843 4.501604 -2.0739477 7.2688503 -1.4250928 3.9733136 1.6688896 1.2967176 5.7756095 7.7374773 -4.642098 3.7516923 -6.638097 3.9360173 5.866477 1.6898351 5.6378875	Methyl green(2+) is an iminium ion that forms the cationic portion of the histological dye 'methyl green'. It is an iminium ion and a quaternary ammonium ion.
5312572	3.038812 4.0374746 1.4490125 -8.34685 1.847649 -4.6798124 -3.00636 6.8409286 -7.236458 4.7779636 6.258921 -9.660354 2.4490767 -3.4895635 -1.7758031 -5.2336097 -0.63678795 7.4776745 -10.45071 -1.1063769 -4.891325 -3.5061479 0.71750426 -15.973459 -2.7464178 9.593529 0.710151 10.719948 -7.143138 -6.315568 0.78273374 -5.592607 -0.40810937 7.1964564 8.606305 7.614333 -5.9958596 16.800608 -2.5318918 9.049364 -2.117533 -11.20113 -0.6716262 -2.1980937 -12.11992 0.69560885 -3.185907 3.717228 -1.206305 7.0694814 7.9309077 5.0252523 7.4904537 7.552249 4.5969915 -9.179778 0.9868016 -1.6674843 1.8311924 -4.1835165 -1.7447883 -13.04876 0.32941392 15.413781 7.4449043 0.61278075 -1.2343724 -1.5339739 4.440671 -4.166894 0.7271013 -2.8938615 -4.9645667 6.7248945 -2.0701916 0.63234645 -0.67793643 7.2537875 2.3558218 1.1540419 -7.739509 -1.9584231 1.1923192 9.344672 2.2610266 -0.42968893 2.5835342 3.0078409 13.792697 -8.002161 3.1795137 8.3995 8.28147 -1.9104521 0.7388478 -2.0662165 1.0396068 -0.4013813 6.1899366 8.972311 5.899274 5.2557745 -6.340838 -0.78928006 -10.719408 7.4781804 1.7714205 2.0359364 5.366541 10.476476 -5.3538365 7.7562175 -10.415356 -2.8684373 0.31419644 -1.0142677 -2.1010642 5.416817 7.098281 12.263081 14.188755 4.629171 -6.3033 -0.46758655 5.062624 -18.181341 7.715936 12.853284 0.3585233 7.7541842 13.769989 -9.5782585 -4.241848 3.8825126 7.972986 -3.8672733 5.955717 3.4615045 16.162472 -0.302737 -8.193775 2.0175457 1.1401467 5.985374 12.486023 -18.661747 -7.055516 12.808999 -10.4013195 1.2722199 2.813884 -1.2632854 -8.841085 3.777982 -6.259112 4.4972897 6.2843966 12.290612 17.82858 -0.7959988 -12.597348 3.6567101 -6.2674747 -8.558279 9.412553 1.577977 5.9962344 12.197186 -5.2079945 8.817899 4.6113615 9.661536 -1.459262 1.7704108 -2.8172889 -0.30468762 16.045925 5.2315197 -14.704156 -14.333893 1.7097154 1.6112405 -5.5205503 1.5463371 9.395525 6.0638685 -3.427234 0.008976579 6.372107 11.090784 2.8577538 15.15571 -3.5472832 -1.2819042 -0.5549475 2.8920588 2.105393 8.392715 7.374413 2.1212077 -8.174911 -0.34637305 3.8956394 3.6580276 1.635838 -10.18612 1.322163 -0.4476472 0.73302937 0.004642956 -5.460532 0.4274621 7.1310434 -12.467611 2.4223723 -3.3962276 -8.165504 -3.438126 10.693992 -4.94989 -4.6156487 8.499545 -7.0173244 6.121842 -22.07411 3.4439359 -6.4773946 0.25591266 -7.959676 9.138142 0.41293275 1.9164929 -6.4043374 -5.258176 0.5444488 0.81782866 13.521308 0.04048188 -5.6166534 0.33246273 -2.2130766 -4.1548553 3.4698038 -2.3499725 2.8251076 4.3877716 3.038619 -2.9169846 -5.5714397 10.213086 8.080721 -1.9137352 -2.229522 2.9564402 2.0912287 -4.1821365 8.516252 -8.843415 -9.196524 -6.255543 1.9811596 -7.3109293 -1.76849 -4.9852724 5.6387167 0.23362571 2.0235555 -8.909992 9.243265 -3.797808 -7.298973 -4.6652536 1.9527497 3.601754 -0.99719554 13.935435 -5.255592 -4.1560073 8.482822 -6.3779783 -7.664276 0.052557502 -3.3052971 -3.548624 9.775537 5.5524063 1.9439943 -1.3785282 8.258759 7.9927635 9.75962 2.483636 6.400697 0.24705103 4.330711 -7.3487396 7.619979 -0.40468827 5.195267 6.160686	(9Z)-hexacosenoic acid is a hexacosenoic acid in which the double bond is located at position 9 and has Z configuration. It is a conjugate acid of a (17Z)-hexacosenoic acid.
91847783	-3.8343165 11.407134 5.4763336 -0.18064512 0.74700534 -30.499674 3.437097 -2.183979 19.133463 5.748424 -2.3626404 -7.632988 -16.88236 14.749148 8.701061 -2.611756 9.35284 -12.753357 -38.715454 17.150864 -9.288376 -23.183882 -15.86601 -6.1162615 -14.973111 4.5035405 1.5451291 9.054995 3.538325 -8.402976 3.7232132 -1.7717559 4.0691023 13.182272 28.172695 -1.5972718 -7.8251543 14.91754 1.8742063 -0.58112085 -18.143019 4.9537797 -3.8717415 1.0806552 -3.6907628 -0.48321754 -1.8828366 9.6392565 -0.32357222 32.396473 9.912157 -4.800008 15.2442 -0.7583501 23.574581 1.9774799 -7.225148 14.791289 -6.0242505 -1.5512531 5.6895914 -11.198763 0.29328686 8.909604 -8.505978 -1.2071066 5.5010877 8.058832 -1.9619126 -13.217311 0.40315256 6.579967 -14.782489 7.759022 1.4058232 -10.60891 -25.417318 18.0774 -1.4789939 4.2639575 -13.936401 -10.02857 -7.1423526 4.3907595 7.5012064 -2.6936953 13.775682 2.3866389 10.503729 -5.934648 -2.2107906 -1.5050765 -1.399962 2.8570838 -2.25369 -7.6082096 11.804629 5.656443 2.1289718 -6.339861 14.4798 -2.746408 -19.973745 0.13842288 16.609985 7.835002 -0.7193336 2.5986328 1.7326081 5.543175 -11.29502 10.360609 7.8952684 -3.6739452 22.305391 -15.07635 -6.0062175 7.2799444 16.113008 11.067563 14.483385 5.249509 -17.154589 -5.8420887 8.269757 -30.446562 24.132236 10.890942 -20.821596 11.344786 -1.3054434 4.7630715 -17.668106 23.888226 32.999767 7.6967683 8.641302 -5.589204 20.527674 21.217407 -13.206329 0.11115376 5.730618 4.5527625 31.830303 -7.766704 -12.678459 23.168945 -19.838404 3.4211817 14.245369 6.4171953 -13.890857 5.6378775 -1.4242916 8.87792 27.88809 13.497776 28.192068 -7.775395 -26.253128 3.3686981 -11.314991 0.1692502 8.129622 -2.979176 43.070866 11.33814 -15.338282 -1.3722106 12.869871 18.106073 10.557476 -2.9250917 -4.95234 2.0467057 15.747057 16.828161 -3.860406 -1.3582743 -17.971512 3.2785404 -15.355557 -0.78342026 0.6988047 -7.4402165 5.140479 -12.410851 4.7432556 -2.2232838 8.994894 8.464159 3.6332116 10.850472 2.420935 10.397703 2.0620787 1.0543213 3.0989406 3.1413283 3.2167928 -1.0484474 8.693326 20.513256 8.551441 -0.67617875 -5.342298 1.4477866 -0.40610528 12.251374 3.5203447 -3.8918846 -12.754864 -6.422791 -8.97849 12.165304 -1.1640882 1.6871865 5.7686057 -10.4461775 -3.9864588 -4.2586703 1.291452 13.908875 -5.4762845 -16.018087 -14.891159 3.1405175 8.83759 5.26131 1.3138511 3.968901 5.8612933 3.6856947 -5.1494446 1.0419807 17.184116 -1.1277165 -20.648966 -9.672295 -6.979076 -3.3199167 -2.7149978 -1.7796922 13.582512 4.7620792 2.7940142 -10.891239 -3.0056992 -5.492487 5.117302 4.819394 -11.085654 10.4546175 11.488736 13.879246 -0.20158157 -22.314554 -10.104548 7.810716 -13.34677 -7.4302287 3.4361904 -0.98621964 2.7276607 -5.44152 11.011931 6.652797 14.239971 -1.2516433 1.6548531 -0.47708422 0.53220433 0.3211665 22.898027 21.025557 -1.8766422 -10.0270195 10.199621 9.488065 1.1878232 -6.1391177 2.9251013 1.0218613 14.086976 -13.003992 -10.225723 -8.117731 18.878567 5.971689 3.9323025 -8.613071 26.045242 -2.628185 5.492152 -21.147585 -3.1353555 -7.0136604 11.109441 4.910124	Alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp is a tetrasaccharide that is beta-lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group. It is a tetrasaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp. It derives from a beta-lactose and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-Glcp.
70698995	6.3945093 12.947344 3.8831906 -13.073731 5.223886 -11.574352 -6.4129663 11.542119 -10.211419 8.286027 13.319242 -14.003729 2.951764 -3.6438472 -2.0145257 -7.16809 0.22408368 10.880758 -21.434353 1.4693793 -10.935116 -8.575301 -2.4640625 -23.47279 -7.845057 14.232886 1.7045517 17.735638 -11.603015 -11.480259 2.4253807 -8.646092 -2.112588 12.145233 17.01574 11.567771 -7.693378 25.09051 -5.141514 11.09659 -3.233804 -16.409002 -2.9160016 -5.077138 -20.308815 1.31076 -3.2586472 6.2038007 -2.0413208 11.208453 14.366566 7.0662584 12.338289 10.630648 9.644399 -14.4648905 2.6930208 -1.1924227 -0.43323216 -10.166917 -2.6826365 -19.420645 5.9128337 24.496979 9.583698 1.5735044 0.7742666 -3.3862598 7.517814 -4.5624337 1.1456592 -1.3636614 -11.873692 10.455013 -4.381661 3.5847225 -5.6099544 12.610748 4.0160418 4.46909 -13.582703 -2.8721013 1.5878341 14.517808 2.584718 -1.6691947 6.7939515 5.7459726 24.776268 -12.110696 3.5924313 10.650725 11.556717 -3.1351285 -1.4325672 -1.1651422 4.0149755 -1.1562136 10.664801 14.329386 11.801715 10.509026 -10.213181 -2.0608592 -14.529787 7.709597 3.2112458 2.4690669 8.235538 18.568413 -12.102163 7.137505 -17.770508 -3.6266031 4.1910367 -1.7460344 -6.8006983 7.7501764 12.216117 18.579868 23.475061 7.02609 -13.597693 1.0229651 10.32896 -30.676603 17.408512 22.929178 -0.39795426 15.575541 22.530954 -12.137734 -8.603577 10.21435 16.016382 -7.042091 8.665608 4.2752633 26.99577 1.9076656 -10.238166 1.7110988 2.371258 10.9855995 22.017008 -29.864882 -9.463449 24.245699 -19.811 2.09684 6.929221 -0.05308327 -15.064249 5.91372 -10.427298 7.6264052 11.673051 21.777945 29.068523 -3.8444285 -20.217485 5.111217 -13.293912 -13.628854 16.22278 0.9127332 13.265679 16.96951 -10.13816 12.667107 7.992393 18.67497 -0.9799033 0.064872965 -5.4022965 -2.433563 28.902628 10.73679 -21.202469 -23.92546 1.3082511 3.4442275 -9.591842 1.6791302 15.856726 9.962252 -2.059981 -1.4213357 10.393474 15.657883 6.165023 25.086964 -4.0670075 -3.7213972 -0.50431454 5.3778257 3.3479152 11.470187 8.557675 2.376581 -12.462815 -2.6147354 8.214859 6.9009433 5.41948 -12.008658 0.264116 -0.7378052 2.1998549 1.683705 -7.1853104 -1.0542378 9.30566 -17.122034 0.23378983 -0.30107498 -10.831882 -3.316333 17.175777 -6.5143943 -7.2813663 11.220352 -9.157737 9.452417 -33.65889 2.7171175 -12.451102 -0.2870411 -11.145814 13.812564 0.64886045 4.7407365 -10.245962 -8.052927 2.1260216 -0.0011876225 21.808144 -0.8486587 -9.839231 -1.124993 -1.2851504 -4.8911552 7.004661 -6.023703 8.963324 6.77419 2.0117667 -5.7062263 -6.7065244 16.716026 12.5461645 -0.78684384 -0.043394525 5.01258 3.600616 -6.5449057 12.461319 -15.856797 -13.067331 -7.968137 5.0521007 -10.751884 -3.3252234 -8.796404 13.104469 -0.7583966 5.3047166 -9.7578945 15.082268 -7.5317507 -9.798199 -5.2534323 3.089351 0.40235853 4.250403 23.647226 -7.2619553 -9.345531 13.470342 -6.383034 -7.6659875 -1.4863399 -7.226757 -2.804446 18.490211 6.1714892 2.9559565 -2.7299616 13.139372 10.288349 15.436732 2.6943498 11.976151 -2.998981 7.7679825 -11.865973 6.554597 2.1836374 6.964996 9.31816	N-[(15Z)-tetracosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine is a ceramide phosphoethanolamine (38:2) in which the acyl and the sphingoid base specified is (15Z)-tetracosenoyl and tetradecasphing-4-enine respectively. It is a ceramide phosphoethanolamine (38:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from a (15Z)-tetracosenoic acid.
23666711	-0.5731289 4.3875513 -2.230625 -3.5171032 -1.4378511 -2.6489758 -6.32605 0.6877259 0.10407008 4.4670687 4.560378 -5.866168 2.6851459 6.099738 -0.97305053 -5.894005 4.315002 1.3249712 -8.373835 8.372434 -0.90685344 -2.4452953 -9.669268 -7.7371907 -5.2129927 2.0319839 0.7522143 5.6056795 -4.2805305 -10.250415 -0.530919 -1.9550831 0.9094255 11.350872 6.745055 2.4959078 -2.2678885 4.076862 2.3586254 1.5951571 -2.5696502 1.5859072 3.8023868 4.739252 -6.7671123 -0.77334523 7.582272 -5.5525527 -3.7954211 -4.051399 11.172556 -2.208578 4.592099 6.4897003 1.1782604 -0.014832223 2.9756012 -2.1602798 -2.8761635 -3.8264682 -0.8556489 -7.9627476 -1.7719783 11.943891 -4.821796 1.2472309 -0.42543206 2.2770643 -5.79233 5.6710176 0.008045882 3.5145187 -8.926491 -4.8452477 -6.697202 -0.36466506 -8.7797365 1.5562173 5.6324563 7.9559007 -3.161204 -3.079599 0.8326484 10.411874 -0.95965654 0.16622174 2.4315054 3.9900663 10.860761 -5.5908756 -9.096642 -0.18081044 0.09684343 5.343356 -5.9004087 2.344176 3.6637914 -3.4156666 -1.7975916 3.2200415 5.9548254 -3.6732037 -5.1202626 0.100310646 0.036161125 -0.71661913 2.578344 -2.8165007 -6.469169 11.815248 -0.31290287 -0.99163824 -9.436001 -5.8606653 4.4850554 -2.3584244 1.7682143 1.9543835 5.3410115 6.4017544 3.163941 -5.570065 -5.586435 -0.031844005 7.340629 -7.993813 16.960968 3.666777 1.0069016 6.8560348 6.5848093 0.034984082 -10.646156 9.050928 12.915298 0.03758368 2.653409 0.5972832 10.728607 8.175054 -1.1509819 0.9646281 1.8911144 3.8889823 9.990286 -5.634962 -7.331537 11.842223 -6.6319103 0.68866396 4.0161595 -1.0871556 -7.425925 0.61219 -1.6957945 -3.5050075 2.7860036 5.4586835 4.666544 -8.1886215 -8.468327 0.726473 -11.882124 0.019594293 0.29169273 -12.208696 16.723572 7.9709654 -4.0786757 -0.410727 -1.71019 -3.672456 11.690142 0.834512 2.9259584 -3.4130838 7.964111 6.305351 -2.8547795 1.9537836 3.5918589 -0.74354297 -0.30647683 -3.939249 3.9262326 -2.6865633 -7.0317464 6.17729 0.038262114 1.1570697 15.609799 1.9712925 -0.13610809 -5.34181 -3.2048407 0.021505352 -0.7497229 0.16459082 5.948324 -1.844771 0.6894589 -7.4493275 1.305929 5.7379794 -2.0089767 0.4769197 4.8470354 -3.716246 6.352834 2.441157 2.1621687 4.490419 6.7527766 7.24855 7.4176083 8.139586 -6.195415 4.498613 0.4020596 2.7466178 5.724466 -6.8059325 -4.254192 -0.90570694 -14.239046 -1.7203895 5.855677 -6.4254537 -3.6400304 -1.6397104 2.4584167 6.796772 -3.4685671 -5.2522297 1.3743654 5.486199 1.624579 -0.4538442 1.3726206 0.8523581 4.7688904 -8.456279 -4.452048 -2.9008894 -0.2774621 -4.4670625 8.895416 0.78871757 -4.567822 -1.0545866 7.411362 5.1517897 4.2944775 -1.9353455 -3.5291681 2.8992114 8.059734 -8.437643 1.7771736 -8.152728 -0.17128932 -5.438451 -10.040927 -1.559276 -1.394041 -2.5053735 3.0680177 5.7680926 8.244906 1.5989178 0.30197218 0.44280985 8.660929 15.617111 10.826842 -5.3037243 3.5635617 0.56211674 -6.1504655 -6.8623095 -5.449712 -4.393706 -6.7430973 2.484775 5.1458654 -0.03836346 1.9797947 1.2824717 1.099251 -1.106573 11.9713335 0.9925349 8.081156 -1.4468266 4.007774 -10.986593 1.4835713 5.9446573 5.091744 3.8090973	Cefmetazole sodium is an organic sodium salt that is the sodium salt of cefmetazole. It has a role as an antimicrobial agent. It contains a cefmetazole(1-).
638309	-1.4032574 4.2718396 -1.9764874 -1.5015086 0.18174827 -6.10293 -7.2535214 4.5337944 -2.1571891 2.0826366 5.67472 -5.7047257 -1.5090588 9.24176 4.9842877 -4.065448 4.9812484 0.36552894 -9.303352 3.267853 -4.472082 -2.399941 -0.3313205 -3.6495163 1.8735188 -1.2835222 -1.9677284 5.7801156 -1.8428903 -3.7727013 -2.4970345 -1.5491141 3.8724608 1.1967027 0.45971632 3.602813 2.431734 2.0942905 1.1493133 -0.4589512 -1.0058624 1.6224134 0.6032289 -5.3141146 0.36636898 -1.3595741 7.4167814 -3.0320034 0.33648244 3.525421 5.5034566 0.1058341 2.7838895 3.8499932 -3.110911 -0.42986876 -4.3180776 -6.454377 -4.552917 -0.006488476 -0.76597947 -0.40256965 -1.3203623 0.65189093 -1.1688131 2.774385 -0.93201876 2.2370012 -0.3013116 2.345375 0.38130894 -0.9369836 -1.0309299 0.8570526 -1.7317791 -2.5104172 -4.2304063 9.02634 5.2274404 7.080253 1.5901973 -3.8486872 2.2052772 0.41049546 -2.0719306 -0.31516057 0.9770082 -2.5593128 6.4706388 -2.0705266 -0.28141224 -6.9561424 -0.880406 -0.04812531 1.0880649 0.17182207 -1.0250851 0.31797394 -5.179358 0.013883509 -4.076056 -4.713318 -4.7180853 -1.8415351 3.9928877 1.9101305 2.216179 -3.9524004 3.2411628 -2.065368 -3.6112568 -1.7219181 -3.3903923 -0.8246715 7.1731186 -4.2226205 1.7548869 -0.35815808 2.4499624 7.165971 2.8546455 0.3546365 -5.342418 -2.4441898 7.472586 -6.0207067 3.078948 4.588135 -2.099048 1.3818624 4.416046 1.7467799 -5.8284125 3.0891287 7.659884 3.634543 -3.4214768 -6.612249 -1.2060163 7.0048804 -1.6944251 -2.2657945 -0.30230126 6.792936 9.993503 -2.8413134 0.5985858 1.2109113 -6.0820374 -1.4932154 8.809174 -4.382897 -11.652215 2.5919988 -3.0176065 -0.29956168 2.704063 -0.039312065 0.21258965 -8.160493 -0.54359066 0.32515138 -2.2694044 -4.51674 7.959282 -1.8178678 9.231132 3.8787546 -2.9215858 -3.8583558 -0.32209653 1.2224321 5.7550654 -1.6613147 2.1539674 -1.7164977 4.0186887 -1.6512713 -4.533711 0.9961866 6.569197 -1.50769 -6.0209804 -1.7073535 2.1045988 0.67999166 -6.48368 3.5215569 -0.6606132 -0.6823896 6.5576577 -2.9362917 -1.5429566 -0.8915595 -5.6978207 -2.5557544 3.4493394 -0.24431199 -3.0048633 -1.5535711 0.57192284 -8.574292 0.3839989 3.4880843 -0.1031231 0.65638876 0.55960625 -2.6058762 5.6242948 1.7956536 -2.592138 6.159492 0.848757 1.120868 3.7591476 2.0093184 -1.3633696 4.136515 -3.2178836 -3.492222 1.1656877 -8.47609 -4.8302183 -5.3000326 -5.067775 -0.074810185 8.230368 -2.9714606 3.0041566 -4.1356483 3.6160398 8.595057 4.041727 -0.30591583 -4.0842805 -1.992557 -1.9618765 1.221035 -0.44540092 -2.0847652 1.2759948 -6.8644333 -5.887507 -0.24909633 0.5575687 -1.7850702 4.0846944 0.089483075 -5.4272647 1.7079107 1.701295 4.8686023 5.0126157 -1.77755 -3.9710464 -0.23360598 4.0624824 -3.6477234 1.2637979 -8.757344 -0.06874785 -2.7765687 -4.7949467 5.662963 -6.4042764 -0.83144903 -3.6932898 0.039640784 0.99416816 5.9241633 4.6552143 -3.3587394 0.5857833 8.812348 10.333482 -2.146372 3.899869 5.8969417 0.27979738 -1.5047946 -7.9961643 -6.9143553 -4.733067 7.4058967 2.6718762 -2.7111893 3.5248098 -0.12472867 6.280351 1.054685 1.1627905 1.4108655 6.254158 -2.509068 2.7193723 -2.3672822 1.221948 -0.052918486 0.80042195 3.3261328	Coumestan is a member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has a role as a phytoestrogen and a plant metabolite. It is a member of coumestans and a delta-lactone.
136262917	-1.1469753 19.654943 -3.3162398 7.740232 4.0383806 -22.56543 -0.8038987 10.731195 13.363198 5.7844367 6.9357066 -17.223421 -3.6791759 19.969982 1.3329002 -5.367881 2.729573 0.28160012 -33.29941 14.55932 -15.5265255 -12.525804 -19.302221 -5.9593906 -14.512389 2.983435 -5.1297264 5.5955553 -0.36328337 -11.343959 0.9074741 -0.5549937 8.539748 15.738115 21.525059 4.194763 -0.41088134 8.447657 2.3942833 -8.199037 -2.200063 5.601525 -12.151635 -8.091589 -12.99235 0.61861247 3.3833754 6.439256 0.9025272 6.267278 15.532476 -7.7612553 7.4110727 12.411717 13.262601 -7.9852133 -1.2061559 -5.4980626 -12.214605 -7.008404 3.8242881 -0.26200107 7.1096873 9.288482 -9.559966 0.5900206 4.052752 13.20215 1.0515316 -1.6968455 3.698642 5.596677 -22.636126 -1.9557819 0.78492737 -2.1754804 -17.810823 15.304502 10.839177 9.151798 -1.6673905 -15.030512 1.6532892 11.312373 -3.3925467 0.8841396 17.328846 7.879897 8.718164 -10.958442 -4.5550985 -3.3771248 5.8062544 1.0656064 -11.722036 5.258319 14.177458 -5.267872 3.935244 -2.1391757 5.9798656 1.2165108 -20.210094 0.5095515 12.064125 -3.501514 12.466206 1.893771 2.5888524 16.188707 -11.9914465 -4.0562096 -7.7598476 -6.2494335 21.272991 -2.4668014 1.5367985 -4.617255 16.214102 11.970562 17.451984 -4.3238096 -32.446323 -5.580418 15.364615 -16.660501 31.03555 7.228457 -2.394676 21.947649 9.62125 -0.19313064 -21.254906 15.983594 35.37951 0.6901173 15.780828 0.14522308 20.907112 21.428268 1.1850108 -8.78601 5.9053 15.234306 26.125038 -2.3116302 -7.3764977 25.727724 -19.340439 1.7465163 15.071732 4.05319 -39.02705 -1.2179848 -4.881537 1.4161513 29.223179 12.77777 15.77376 -14.9609995 -6.423247 -0.42829186 -29.34085 -3.644052 10.286653 -13.84142 31.59334 12.503954 -10.5299425 -6.4495955 4.2705436 2.2554712 15.706415 -12.946306 3.7061753 -4.1484556 19.066769 6.7558002 11.3418 11.037566 -7.7928247 -1.1983424 -2.4536865 -8.932041 16.003954 -12.65214 -0.90034574 -2.1690478 9.011681 -11.95656 20.117264 9.931153 1.3682665 -2.182962 -9.582061 11.373874 4.272814 -6.949322 -5.9605193 -2.173645 -2.1333547 -13.9215975 13.442976 18.131378 9.040419 7.4860926 3.0031285 -13.464335 9.662287 9.471869 5.8019176 12.357596 2.9054494 10.83765 6.925296 12.134189 5.159268 9.076601 3.0587454 -5.5996842 -3.9015596 -29.387474 -6.3422346 3.60982 -17.189306 -16.97826 -5.43314 -12.476221 5.899131 -7.8285084 -3.6456947 11.2895355 -0.030226916 0.03269443 -1.6675285 0.15156877 17.493029 -3.781287 0.25844702 -5.161078 5.967177 -13.106399 -7.196489 -4.141128 6.3067775 -6.362972 5.4823046 -7.836042 1.0982815 -1.2392931 14.519121 7.237674 2.6459804 9.895403 3.3507252 14.594157 0.8384345 -24.185453 -6.7546024 -2.3672194 -5.9147453 -8.104514 -9.727377 4.041255 -2.8441837 -3.415388 6.9465203 3.4574661 6.340897 1.499892 2.8613393 9.958076 8.224949 -5.714943 17.270132 6.6894426 9.470874 -8.191492 2.6917605 -0.3131898 3.0473943 -12.615118 -7.4172487 1.8098763 12.65211 -15.325345 -5.2563105 -4.7968173 8.734932 -6.005573 3.0998418 -10.070397 19.308987 -9.06944 2.6517105 -11.731057 -4.778456 1.8286364 1.566591 5.410276	Mo(VI)-molybdopterin guanine dinucleotide is a molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(VI)-molybdopterin guanine dinucleotide(2-).
91851217	-1.701023 6.441451 3.9790266 0.043847535 0.5437268 -17.139078 1.6246043 -0.79571545 10.517638 3.4071314 -1.2444682 -5.08247 -8.424275 7.046605 4.1481442 -1.9141629 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.2777152 1.5369998 4.501811 1.562703 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.0940485 2.3020127 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.963735 -0.88776684 17.341629 5.3564534 -2.3460994 8.077423 0.19299106 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910146 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.7872317 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.53208 -12.579142 9.675126 -1.3546336 1.2413392 -5.7579527 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763274 -0.43349326 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377617 -0.15808368 8.469771 3.7748294 0.004616633 3.1426892 1.8694167 2.4217942 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907013 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105324 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555673 2.2617521 8.380505 3.132242 -8.042366 2.7388835 -0.3604809 5.441143 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.77026 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.5310416 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.372664 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722102 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.555109 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020589 1.7343401 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227616 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704476 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.3337133 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.5348253 2.6707485 0.91417634 1.9342321 2.949792 2.7416382 -2.8670764 0.35407662 9.595621 -0.3577093 -10.9333515 -4.861165 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.770798 2.7140553 2.7974026 -6.160924 4.842473 6.7690454 7.3167334 -0.25629258 -12.374177 -6.1671968 3.4098482 -6.7199664 -5.118629 2.6092377 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616863 0.8222878 1.04124 0.07725109 0.3658433 12.836651 12.810394 -0.45374632 -5.7179894 5.633461 5.1078897 1.3326108 -3.0994263 1.2280666 -0.5858466 8.282788 -7.378695 -5.236898 -3.9954073 10.163039 3.6362581 2.6352985 -4.3561606 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.205812	Alpha-D-Manp-(1->3)-beta-D-Galp is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-mannose.
56834169	0.49419352 16.47105 -5.381008 -8.832274 -1.4875393 -16.89456 -13.598891 6.640159 -11.488028 7.378279 13.21918 -12.316894 2.8672142 13.230375 7.3943906 -5.3076673 8.87122 3.956225 -21.174015 8.989111 -8.195409 -7.5228944 -1.0780941 -14.568654 -2.5651526 1.1697246 2.831431 19.961771 -5.617393 -10.44909 -3.7459953 -5.995255 4.826464 8.27126 6.450131 10.922149 5.8464003 7.315897 -2.5216284 3.4335673 -5.2284884 1.0377693 4.483984 -8.510236 -8.957091 -4.2924232 11.372572 -5.9745855 -2.8123105 6.6203265 14.627274 3.701028 7.261432 7.8251843 -4.48048 -1.6976768 -7.5274243 -6.967439 -5.823273 -3.6660147 -1.4707026 -5.93159 -1.6367625 9.935406 -0.6050744 4.0637274 0.5706708 3.1026905 0.89472073 0.69901085 4.3530188 6.5748715 -6.178281 2.3880594 -3.3276007 -4.410212 -10.982663 16.793041 11.243108 13.757028 0.42383704 -7.4992037 3.2453682 4.5712957 -3.4043067 -5.870387 -0.8173605 -7.118615 17.670876 -5.4075704 -0.08625835 -10.116161 2.7780304 1.7940147 0.4928742 4.088662 -1.7184707 -0.052772798 -11.703435 -0.013458267 0.2671054 -9.185606 -13.462583 -7.952961 3.508523 5.844855 -3.2157075 -5.433717 5.4176517 0.6548289 -6.544912 -7.321369 -13.418988 -6.514514 9.177774 -7.2429667 2.370543 3.612737 3.2270458 16.176277 8.921168 0.5469749 -8.590318 -2.6396945 17.078957 -19.037432 11.124447 14.043522 -5.0345087 3.1010866 12.887664 -1.6044934 -14.913432 1.900076 15.248263 3.6997333 -3.8242416 -9.354707 8.794633 9.65369 -5.98326 0.8734798 1.214589 12.788088 20.795078 -18.393625 -5.5707784 5.0030384 -14.57047 2.76504 15.41724 -12.069265 -29.618021 7.360016 -3.4218397 0.017586559 7.7713675 4.910911 6.8686614 -15.11363 -9.427439 4.6442356 -3.8421693 -9.1646595 10.496453 -3.8122964 21.066814 11.185111 -6.4688606 -6.328866 -3.3883283 3.5446982 10.091856 -0.9321091 1.6231108 -4.778281 14.284632 1.4517913 -14.116472 -3.4481378 13.4705 -2.7343304 -17.002522 -3.0520842 10.196007 2.9841979 -14.893907 3.4127834 -0.25673532 4.6972084 11.751507 4.715946 0.5092646 -6.3234205 -10.063503 -0.47250956 13.206221 1.4626749 2.0954013 -0.35410798 0.6156079 -15.0949 5.292752 8.506762 3.7735155 -2.607575 2.3028998 -7.1472282 13.900134 3.2697566 -1.4932101 14.293986 3.9161198 -6.2381973 10.022649 -1.6158177 -5.1925726 0.75314325 4.225674 -7.7954197 3.2595325 -8.933603 -11.540369 0.63363945 -19.774887 1.8786397 6.9085464 -0.6654322 -1.3647126 -0.6445034 8.269334 14.434687 4.455473 -3.7560334 -3.251193 -3.2491255 -1.8097886 -1.708565 -2.7277825 -8.155978 -3.4343717 -11.3873005 -8.134005 -1.7095577 2.2927709 -3.273859 1.5003636 -1.4776281 -9.9226675 6.824246 7.536667 13.042993 3.9797716 0.4219632 -4.731175 -3.7946458 14.143744 -9.566007 -3.2383437 -10.430229 -0.7044431 -10.9289055 -10.357599 1.9036105 -10.034161 1.5162683 2.4183106 -0.627766 5.0027194 5.068645 2.3480194 -4.6940236 4.155666 17.220417 15.005655 1.6615207 6.2274513 10.013252 1.6167595 -5.0366044 -21.733913 -8.380045 -9.287153 12.306366 11.974037 -4.815629 5.3865995 -2.7473712 15.531687 3.845132 5.8266954 3.1407218 14.1622715 -4.275069 2.7941263 -11.395512 6.3989806 -0.5794305 4.810974 9.901609	(+-)-chartaceone E is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
3860833	-3.4608645 2.2715611 -6.9970636 -4.6016355 -2.56165 -8.043575 -7.5556836 5.7124543 2.805125 -5.1625056 6.5125933 -10.6078825 -4.4574914 15.718321 5.1188555 1.1414472 10.357108 -0.54579014 -22.874454 4.9472117 -11.865516 -8.499889 1.8540927 -9.180645 0.81339633 -1.14345 -5.5853696 14.109966 2.1334684 -1.9952549 -3.1675231 -4.595469 13.622546 8.368069 3.7090287 8.634202 -0.3314913 2.3867092 4.0738187 -3.8398592 -2.6495175 -8.899771 -6.264255 -16.530525 2.9633758 -0.85673517 12.143663 -9.463253 1.8788629 6.1197877 8.646456 -1.3976886 10.6229725 16.017782 1.4775045 5.2990313 -10.963432 -7.2442 -8.052835 -3.4460227 -2.1892467 2.591515 -1.6256253 -0.7989984 -1.0692867 3.4750547 5.831222 4.8014307 -4.4191413 11.376041 7.3257084 0.29268277 -2.8447497 -4.4785876 -5.905191 -5.3613276 -1.0452082 10.338134 23.682129 11.879567 0.30886665 -9.837011 -2.6579719 -0.44328797 0.98252034 -4.3198905 -1.3142645 1.7445811 13.907275 -2.893473 0.76303136 -7.161935 -1.9298849 -2.9815319 -2.6228693 7.7364526 -0.86696637 0.9224318 -4.487819 3.7937684 7.102863 -8.714903 -14.386525 -5.8990765 3.8453066 1.3305941 2.1656377 0.81498325 3.0294547 0.57444376 -6.8727837 -3.312844 -4.0621915 -2.3911421 9.706554 -4.4608254 1.0884175 -0.84973973 9.476926 10.117549 8.968436 -8.386147 -12.074066 -5.297488 9.437732 -7.449533 9.191273 4.024837 -6.5093174 5.1836543 6.250853 -6.1572795 -19.486021 7.522556 19.346972 10.88326 2.426998 -8.998477 9.411624 12.255408 -4.298933 -5.4806795 -4.4674106 7.532827 11.930316 -9.556752 -5.1513844 9.058137 -11.207223 -5.2391624 7.913701 -5.269966 -23.492937 0.6890495 0.40828457 -1.0251311 14.439113 -1.9908602 -9.38811 -4.427771 0.17243166 -0.33205867 -8.196375 -4.2551312 9.128608 -10.689673 14.994842 6.345333 -4.5099177 -4.0595746 -1.2597193 3.9426816 14.907857 -12.488206 6.6936636 -6.485279 4.6598563 -4.99539 -2.4468033 4.5983553 6.285977 0.57305413 -5.4994874 -8.2162695 5.1876884 -3.266613 -13.214531 10.009778 1.6862034 -0.5633393 10.5234375 0.772664 0.20779614 2.641666 -15.103424 -3.90494 4.506825 -10.28361 -4.094029 -3.7239115 3.7091546 -15.271632 9.123503 3.1117566 -0.013804983 -0.2704031 -4.120144 -5.085819 5.491601 0.5678985 -13.893567 16.094055 3.9265795 4.3178706 11.531431 -2.2188566 -1.3773227 2.6850302 -2.887042 1.1095891 7.3274198 -14.891742 -6.926722 1.6031635 -5.497077 -3.4002712 12.948056 -18.810286 10.322432 -12.124279 9.701688 10.525335 8.321559 1.9693378 -2.2394435 -2.9214754 0.33935773 -0.011487842 0.7036143 5.4600277 4.0233345 -18.255608 -7.428841 5.467368 1.6822808 -2.0824986 12.01305 5.02809 -7.692579 0.6728219 2.4545488 7.4076624 12.250031 -1.271784 -8.477356 -2.7423165 8.956435 -11.062884 10.582792 -11.485669 0.7250156 -4.1118994 -2.682257 4.8581185 -13.772111 0.42452112 -2.4337826 3.0053174 3.659516 4.466615 11.317283 -8.7112055 5.25775 24.890373 19.540192 -6.9992857 7.128337 9.896272 -5.3485456 -4.790416 -19.187822 -13.292949 -14.65522 5.236646 4.7484894 -6.509013 3.6836298 -4.0749884 6.017848 -2.794038 2.6427257 4.860657 10.223116 -12.328288 9.382771 -4.8491163 6.4700923 7.7839475 4.4098144 2.7735858	2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-) is a benzoate anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein. It is a phenolate anion and a member of benzoates. It is a conjugate base of a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein.
137333841	2.9112191 5.981238 -3.6540432 -3.1032166 -0.034285873 -7.1709385 -4.8327107 2.1367157 -2.9905338 3.7893338 5.445604 -5.155484 0.55194175 6.3927026 3.0268478 -4.9213743 -0.9856723 1.9289494 -6.506168 5.5168405 -5.4237456 -3.3770595 -1.0294031 -5.416315 -3.0527017 0.15784144 -0.9677579 2.2768965 -4.2735376 -2.3154545 -2.054883 1.3397092 1.941148 7.3779325 2.804567 2.5868776 -2.065191 1.4412769 -0.17840654 -0.68285316 -1.1436368 2.4428246 2.266028 1.8123708 -1.4418063 0.59226805 7.9073906 -5.07153 -2.9414427 0.6477708 4.8320327 0.6159965 4.774217 4.606179 -1.2341359 3.0515213 -2.3390415 -2.0733929 -4.5528893 -1.3531159 0.85079896 -1.2126054 -1.9953432 2.0366015 -5.1959796 0.45441738 0.17586932 2.4635699 -1.3654563 0.02206342 1.7451688 3.3636973 -4.6229773 -4.621854 -4.1163254 -4.9144206 -9.60245 6.2687206 7.93884 6.391946 1.7302201 -6.6266494 0.44929403 2.3165967 -0.22375983 1.2353712 -1.4886616 3.4709477 7.1817064 -2.6334028 -4.2420564 -5.1880627 -4.902784 3.080635 -2.2919514 3.1326346 4.540841 -3.1872447 -3.2639022 1.8976585 0.126178 -8.855143 -6.3219914 -1.6308444 4.687596 -0.43517703 -2.2046006 -5.900706 0.13721122 4.0801406 -6.1644073 -1.3437566 -4.3810544 -4.1521287 7.0418158 -2.2804084 4.023761 0.4632211 0.07315276 7.790669 6.499106 -5.09947 -6.309709 -4.0400014 8.663546 -7.1956363 10.979525 3.0460033 -0.17239237 2.7904098 2.7947228 -1.2391001 -7.0089436 2.5100613 8.724428 1.4932268 3.8012185 -4.4702616 2.3177552 4.836218 -4.5073357 -0.14234813 -0.6769183 3.513972 9.930745 -2.1926038 -3.1750326 5.986887 -4.5097 1.4389492 6.05005 -2.2984579 -4.368729 -2.2899768 -1.6146669 -1.9839256 4.693502 0.23054627 1.2617912 -7.693464 -0.8945042 0.12034484 -7.8228765 1.4739202 3.3540134 -6.283077 9.636344 3.5663886 -0.97849417 -1.8271871 0.6674076 -0.42272922 7.1422453 -0.8041455 2.4911335 -1.8635854 5.1823063 4.0354815 -1.4171972 1.4426137 3.7979095 2.5101447 -5.2410464 -3.203652 3.2364569 -1.2920395 -3.6289096 3.2533023 -0.27390885 -1.0915374 11.958334 2.1753612 2.2289584 0.006717216 -5.116439 -3.7853584 3.451242 -0.2165792 -2.2948802 -3.1567845 1.2472136 -9.001512 3.9970477 4.8686438 0.15958196 2.968996 -0.26261732 -0.8915594 4.938899 4.8385634 -1.564741 5.6747837 2.99813 5.492315 7.416995 4.689607 -1.5541021 -0.4537722 -3.873336 -1.5137558 3.1572452 -9.498599 -5.2370872 -2.8973162 -6.478214 -3.8852825 6.40227 -3.0564618 1.0497124 -2.8142583 0.7293476 8.529315 2.4209394 -3.0415297 0.1495097 1.6722143 -0.30222505 0.7863043 1.0163139 -0.6649807 4.28423 -7.9058094 -3.5513396 -0.44897756 -1.8558842 -1.0393293 6.0854964 0.9977599 -2.2502954 1.5443132 2.4229953 5.762483 2.2017322 0.5479704 -4.8429394 1.9596235 4.9676657 -5.0263376 2.703046 -8.018678 -0.9133087 -4.118934 -4.880576 4.5147605 -5.3266993 -2.1004503 -2.1038826 3.9800336 3.2080379 6.5064454 0.12972152 1.4877032 3.2127297 10.022154 9.690022 -4.764729 5.3725667 1.3205029 -1.2351031 -2.9270914 -4.3068733 -6.3994555 -3.5336077 5.735848 4.615329 -4.9606624 4.958279 -0.18737502 4.6075997 -0.95156914 7.0286665 -2.7048428 6.1267242 -1.3745475 0.6791959 -6.5680423 -0.7915242 2.068651 4.1208563 0.900273	Firefly L-sulfoluciferin(2-) is an aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is an enantiomer of a firefly D-sulfoluciferin(2-).
9546806	3.445041 9.5473385 2.3154018 -4.3518114 2.9091518 -7.7874017 -3.677884 5.8847814 -2.0098584 3.5917854 6.8342385 -6.058384 0.97330266 -1.8015453 -2.1459103 -3.4192085 2.0939884 3.8436108 -11.736933 2.3962445 -5.949224 -4.347297 -1.4116203 -8.640838 -4.296584 3.007044 -0.76887214 8.134249 -5.909326 -7.324006 0.31081614 -3.9308667 -2.0937026 6.248867 7.7790356 3.912136 -2.5311193 11.315034 -0.57357705 4.06792 -3.8425262 -2.958906 -2.2279415 -6.103063 -10.822324 -0.047003224 -0.17623138 3.6406596 -0.43309477 5.5463777 7.8880625 1.9830612 4.47162 5.0271635 5.604151 -5.3509574 2.3682227 -2.461395 -3.5939567 -5.098591 -1.7772079 -8.1854 5.129911 11.60616 1.3813295 1.7934786 2.3181632 -2.2648604 6.4347515 1.8899517 0.3230569 2.9029298 -8.801141 5.03225 -2.7329667 0.80005664 -5.9313016 7.002157 2.013974 4.1537347 -5.581392 -2.4962454 -1.343508 5.261452 1.3893908 -0.62806386 5.0705123 5.6302824 12.350922 -5.798067 0.5848099 3.797393 3.6268275 0.45833132 -2.3552814 0.27117473 6.1591015 -2.736119 7.055801 4.09188 6.304692 4.5328774 -4.8886623 -1.7662625 -8.00243 1.1604079 2.7154107 -2.581194 1.3891289 10.269209 -5.165108 -0.047411382 -8.376323 -0.58268785 3.0562165 1.2146323 -2.5542638 2.228469 5.414705 5.297787 9.489899 1.8078835 -8.873297 -1.1302971 4.0516496 -13.477886 11.300964 10.880238 1.8549352 9.128745 10.252558 -3.1260355 -6.4188776 8.352538 10.364709 -0.31231156 3.1236122 3.8783405 14.399952 4.662999 -4.479366 -0.48400515 -2.1913025 4.6545615 12.056783 -14.001647 -3.3383603 12.981978 -9.530961 3.419133 5.038047 2.659139 -8.3100605 1.3744781 -4.348112 4.473237 9.408582 11.953187 14.929441 -3.7679133 -11.937861 0.58182085 -8.657551 -6.2358446 6.345634 -2.9993827 11.138178 7.0562506 -8.116857 5.6951456 6.9823766 9.436084 0.77178264 0.46431643 -2.8046398 -2.3889656 15.234581 6.6036344 -7.6568785 -10.333364 1.2496791 0.48883012 -5.322279 0.95680964 7.434838 4.087698 -0.08220418 1.0258869 3.7100277 4.8947396 4.0105157 12.95948 0.8382382 -1.2773502 -1.2645739 0.6169877 3.4033399 5.331893 0.80137515 0.86967236 -8.7046175 -2.617476 4.867043 6.6411734 2.662676 -1.7632605 0.3911094 1.387683 0.6529059 5.359698 -3.8206515 -1.7732842 2.5263522 -6.1578727 -0.7694296 2.577912 -5.084068 -1.21697 10.280457 -0.60333395 -3.657618 3.9441667 -5.64405 6.318478 -15.372804 -0.28910983 -5.703924 1.9372722 -4.6178617 2.9260473 2.6752179 4.5440955 -5.698072 -6.099575 1.6489257 2.6113396 12.959669 -0.97386837 -5.1826663 -0.84428215 1.1962198 0.8426496 3.3904572 -2.5385597 5.294908 -0.97875166 1.4139088 -1.5969461 -1.5141629 4.9678655 5.887759 0.09836333 -0.49357533 -1.0171485 1.9272219 -0.97536975 4.664002 -9.200909 -3.6402516 -2.427105 3.3673704 -5.3721027 -0.20552517 -4.905347 8.885102 -1.1927252 0.8864343 -2.8785322 5.8784204 -4.450011 -3.2378247 -0.51303345 5.108979 -0.8693409 6.4962444 11.04936 -3.7728028 -8.564193 4.6877847 -0.21946195 -1.2028781 -2.9818087 -4.057868 -1.6103855 8.697887 0.3718726 3.2306817 -4.7336063 5.180307 1.0362952 9.084033 0.36760968 8.151673 -3.3961585 4.9267297 -8.374204 0.07563302 0.98087686 3.237153 6.5227575	1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
54725756	-2.005236 3.1458006 -2.6557615 -1.3548865 -1.5530239 -5.8954525 -2.6576726 3.2867105 1.0903683 -0.024144597 3.027321 -5.571344 0.6372166 7.192337 3.04455 -0.9901553 3.3951328 0.5044761 -8.114245 3.5421164 -3.5888393 -4.348881 0.35839006 -4.919744 0.3494047 -1.2762114 0.012972817 4.5329947 -2.5188699 -2.49419 -1.5380889 -1.611169 4.3641515 3.8799193 1.4141488 4.9815183 0.37100217 1.7259685 1.2450753 1.0045968 -0.32487568 1.3697414 -1.0787481 -4.8476343 0.49860007 0.67210144 5.1949673 -1.4678572 0.13844141 2.8008938 4.6828985 -0.8140117 1.3378016 4.6527796 -0.7674001 -0.82011974 -3.766231 -4.218327 -2.8571646 -0.49791175 -1.6271796 -0.7151633 -1.3699791 0.23725766 -2.7721467 1.5851034 0.89784765 3.7972941 -1.293706 2.3659606 3.181376 0.2460497 -1.8032354 -1.5212638 -2.45045 -3.1460512 -4.2308497 4.8137174 6.1239605 5.8761234 0.31224126 -5.0994306 0.20787494 0.72543746 0.14387703 -1.2803903 -0.8288362 0.53136814 3.9028738 -2.2779028 -1.4906614 -2.9887805 -0.048509613 0.41457263 0.5470451 1.819802 1.0808898 -1.3217127 -4.4374 0.0346217 -0.72323394 -4.3819804 -5.9837747 -2.2009819 3.3592987 -1.0550919 0.62733173 -1.5944785 0.4071268 -0.2974701 -1.7806785 -1.9629186 -2.31221 -1.2757754 5.668065 -2.7581441 2.184714 -0.54655904 2.7079754 5.6184897 2.6980803 -0.7941702 -5.449071 -2.8464313 4.999275 -2.9998271 4.600341 4.0467877 -1.5823742 1.4143169 3.4656863 1.3396541 -7.2412267 1.1185985 8.344657 3.8341355 -0.5949121 -3.5104685 4.644327 6.6254435 -1.616739 -2.7862217 -1.75676 4.7022333 7.2123175 -3.8730545 -1.568199 1.939823 -3.3958702 0.33088562 4.998588 -1.2166364 -11.499634 0.5117801 -1.2309389 0.051888168 6.116908 0.25285387 -0.50159025 -5.156108 -2.2634456 0.6784101 -2.4301558 -2.0390127 5.562131 -5.367573 7.3129926 2.9420516 -3.3884919 -2.9233446 -0.90639275 0.45719656 5.259301 -2.585657 1.6293174 -0.64028573 3.8847811 1.6269948 -1.0064245 2.1777546 4.211889 -3.5098236 -5.483535 -1.4791609 2.0226936 -3.0884807 -4.777312 2.7585902 0.12078026 -0.17396614 5.3432636 0.29886812 0.8963144 0.045934677 -5.5596595 -0.138631 3.7876334 -2.5251176 -2.1331427 -2.1922603 -0.5177862 -6.1155367 1.2787306 2.8770554 -1.1563721 1.671573 2.1157713 -2.267352 5.004448 2.2355268 -0.9956518 5.491862 0.8917995 1.1020104 5.5903025 -0.059635133 -1.3303467 2.482661 0.22401215 -1.5551333 0.65045846 -5.054885 -4.9899244 -0.7958757 -5.194628 -0.92707247 4.685187 -2.3029232 1.3107612 -4.6522746 1.8103514 5.797231 0.86418 -1.0828923 -2.4288619 -1.1382346 -0.792135 -0.053153202 1.140477 -0.9128125 1.4400011 -5.3388677 -4.2642865 0.18909667 1.2200955 -3.0098233 3.4634337 1.5115652 -1.8888083 1.3793068 3.5101533 2.9982502 2.0190043 0.55033904 -3.5081367 -0.60590833 3.0682461 -4.8795223 2.4331517 -4.3608217 0.19891843 -4.3217063 -4.135386 3.1054268 -6.2372847 0.73125535 -0.17633905 0.81820655 0.9461995 1.7739947 3.5341554 -0.34274995 1.1270299 8.402292 5.8587146 -1.2887199 3.4754536 2.8373094 0.17082697 -1.8185638 -5.7954626 -4.0815983 -2.7617128 3.428139 3.341731 -3.8298414 1.7089201 0.28393602 4.0595045 0.3640363 1.8271259 -0.08415046 4.9468956 -2.6233447 1.4497093 -2.486111 1.7019788 -0.7271956 2.809502 2.7228491	7,8-dihydroxykynurenate is the conjugate base of 7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a conjugate base of a 7,8-dihydroxykynurenic acid.
146026628	-1.4405911 3.8456984 -4.2487726 -3.7594428 -2.419778 -6.48442 -3.2100027 3.2081184 1.3525751 -0.6031357 5.9589972 -8.911576 1.2469263 10.848923 4.9297047 -1.4043162 5.84488 1.4406533 -10.668979 3.608493 -2.210478 -8.020202 1.8950318 -6.170195 1.6100004 -1.1406916 -0.17606258 7.5045376 -3.5355496 -4.6639433 -1.5034227 -0.6498473 3.907203 5.409116 1.0627941 6.9774113 -0.83357984 2.2795224 1.5004724 -0.59688085 -0.72905254 0.4362446 -0.81429106 -9.330214 2.055574 -0.6359378 7.582122 -3.316001 1.5927658 5.6751733 6.4411097 -0.70654273 2.2351134 6.7957563 -1.3091211 2.0538216 -6.2452884 -5.263898 -1.4102101 -0.98422647 -2.93675 -1.9035474 -3.1321914 0.16552344 -3.579684 0.102477476 2.73948 5.969722 -3.7833333 6.1124835 5.872696 -0.42983732 -1.73749 -2.6318138 -3.2957826 -6.078761 -7.4461436 9.364568 11.05021 10.49296 0.58600396 -5.7054286 -0.08392319 1.9763576 1.0379324 -1.137614 -1.5356479 -2.5578113 8.238974 -4.175999 -2.423582 -3.8200767 -1.6134037 0.15561816 0.30443922 3.059781 3.2518167 0.42876932 -5.5647454 1.4945301 -0.321806 -9.307092 -8.822584 -2.3251593 5.2275925 -1.1503786 -1.0003811 -2.894683 1.0484722 -1.6507034 -3.5479248 -2.312599 -2.1569116 -1.4721918 6.4806867 -2.983494 1.8404778 -1.9231652 3.0658765 7.8944564 5.678409 -0.9857007 -5.8522124 -3.4016452 7.816271 -5.271165 7.029855 4.337275 -3.142862 1.8372524 4.1054153 1.0617436 -9.659015 -1.2298329 11.61753 6.4366856 -0.63330334 -3.2235804 6.6131887 10.215152 -4.488867 -2.5488715 -6.3039203 3.9868698 8.789197 -7.166044 -4.311337 0.94085306 -5.7982855 1.0987856 8.347067 -3.3515885 -16.21369 2.9502237 -1.378226 0.70222986 7.987802 1.3425703 -2.466336 -7.412989 -2.5428066 1.1952281 -2.4835877 -1.8170135 7.7155814 -5.3843727 9.625129 4.3562727 -2.7938745 -4.8607864 -1.0344057 0.97911286 6.4771624 -3.2443876 -0.12774903 -1.6799667 5.337615 2.2603064 -1.01643 4.3990126 4.41795 -2.8933825 -8.811083 -4.225544 1.1159365 -2.9058535 -7.70027 6.117261 0.15138547 0.96563816 3.904341 2.0213747 1.8455942 0.79476213 -8.308604 -2.8698006 4.2561226 -4.3341994 -1.3601818 -1.9271536 -0.24391243 -8.386866 1.4775048 3.8568695 -2.2332664 1.4456208 0.39656168 -4.502461 5.857476 1.8609289 -0.12568516 9.466603 1.3207371 1.0207602 5.3142834 -1.1299176 -0.28160322 4.1416388 1.3789895 -2.2627566 0.6461683 -6.223617 -5.7157583 0.12921783 -6.581332 -1.7782215 7.1151714 -4.0213532 2.316884 -7.4246497 4.612489 10.25921 3.35469 -3.8333783 -2.4006188 -1.0284185 -2.3558078 -0.05432655 2.8030746 -2.978014 -0.24727465 -7.014555 -7.134751 0.48804286 1.288029 -5.0362253 4.8960676 0.59058297 -2.1599047 -0.7260315 3.5778723 5.6141033 3.1255739 -0.14606385 -3.0675828 -1.6495057 4.48379 -4.505504 2.814222 -7.1489015 1.1419762 -8.118743 -5.769561 3.7775326 -6.7269864 1.3449138 2.7943268 1.3144354 -0.0062222667 2.7595942 2.977576 -0.6588005 2.2166424 12.446512 8.469444 -1.8066778 4.426525 4.235341 1.3912437 -2.616699 -10.191179 -6.191308 -4.1024456 6.5720053 6.9481673 -6.425529 2.2180188 0.6403023 7.150587 1.3267367 0.8988325 0.5661284 6.342101 -2.9300506 2.0242183 -6.425243 4.7197948 -0.91002357 2.6507332 6.356776	Laccaic acid D(1-) is a monocarboxylic acid that is the conjugate base of laccaic acid D, obtained from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a laccaic acid D.
528	-0.07109569 2.1595285 -1.1602516 -2.680109 -1.2636063 -3.798856 -0.4535622 1.5961185 -0.3246883 0.906867 1.4904891 -3.3223884 -0.023068119 -0.6907293 -1.2875044 -1.545093 -0.32489008 -0.30719626 -4.8759747 1.5289723 -1.5642538 -3.198111 -1.5178951 -3.0335326 -1.5748973 -0.10243948 0.4552372 2.2204797 -1.5704597 -3.0600436 0.30335623 -1.3560445 0.59892446 2.4331532 2.4794886 1.81816 -1.0556759 3.1619475 0.800387 2.284462 -1.0346091 1.7333562 -0.5634627 -1.8287148 -3.2511597 0.14650498 -0.78036654 1.5051335 -1.0086375 2.9168406 2.7355974 -0.053626254 0.038737707 1.5920347 2.0281036 -0.42015225 0.35064468 -0.37610868 -0.11984294 -1.4953032 -0.9040452 -2.3592048 2.3587844 3.8777127 -2.5590622 2.7509224 2.2566867 -0.054767847 0.5469135 1.5330743 1.3264164 2.2133493 -3.3267546 0.52972704 -1.9759395 -0.319185 -2.959248 1.7568258 0.30327457 2.4933722 -3.8230908 -1.6665212 -0.5959061 2.0830803 1.8696029 -2.081068 0.12598324 2.0129554 3.834539 -0.38661444 -0.905679 0.28835756 -0.21743545 2.073719 -0.8312846 0.3094105 1.6900564 -1.2657028 -0.40127003 0.21871519 2.2704155 0.58464813 -1.6481516 -1.8801241 -2.019391 -0.4983716 -0.89072835 -0.76604426 -0.5758043 2.0695076 -1.2691034 -1.0669472 -3.2452843 0.09513126 1.2534977 -0.88957167 1.2376369 2.3656836 1.4575064 3.1207807 0.52519256 0.49074563 -2.1388113 -0.77585924 0.032092966 -3.3993797 4.1442018 4.1205473 -0.6963661 1.1352216 3.821096 0.23598516 -2.9619925 2.8141003 3.676219 0.7755889 -0.59604365 1.3807776 6.7105556 0.75847006 -1.3055079 0.08962753 -0.6968006 2.2124162 4.7742934 -6.1463146 -1.9371238 3.2595448 -2.2807558 0.926607 0.94374555 -0.0051149726 -3.1199763 1.2038438 0.2504121 1.6517333 3.9260018 2.8550239 3.67682 -1.1713899 -4.410538 0.3157899 -1.1595396 -2.8610387 0.6585207 -2.668848 5.3350434 2.9256294 -3.1283114 1.1061484 1.439147 3.5249977 1.3217912 0.8987671 -0.7475992 -1.3169014 6.293082 4.0191174 -3.6700766 -4.710231 1.5974889 -1.1662629 -4.165319 0.17426313 2.102052 2.0807257 -1.7302837 0.37499377 1.3457015 1.420031 2.9711502 3.76599 1.7027458 -1.557784 -0.32490748 0.24298014 1.8721176 1.669168 0.8095125 -0.35192302 -3.824816 -0.62160313 0.51272786 2.3508234 0.05879953 -0.9890126 1.5904119 0.7504701 1.7517118 2.0820763 -0.08810579 -0.4453559 -0.18485948 -1.6742837 1.2797985 1.6758236 -2.2406693 -0.3375222 3.2857378 1.0914714 -0.9856323 2.2951634 -3.0086868 2.2841115 -5.198518 0.4380568 -2.3192973 1.6431003 -2.2790697 2.2836208 0.70348847 2.8832772 -2.3641164 -2.0639536 0.69996095 1.3927982 2.5275044 -0.441552 -1.8334575 -1.4653414 0.88876194 1.0968419 0.15743686 -0.23730724 0.40550864 -1.8325768 -0.08452411 -0.27416536 -1.6672214 0.20580456 2.502763 1.1796919 -0.5681433 1.1446137 -1.116111 0.22632366 1.9756998 -2.859416 0.71412253 0.25870407 -0.025229573 -2.6775014 -0.22891083 -1.2805419 1.3179951 0.6153873 1.2706388 0.8469608 1.5989004 -1.973787 -1.6988906 -0.5317868 2.1069322 2.4970767 2.8186812 0.780771 -1.3426539 -1.4834691 -0.16837719 -0.4322882 -3.1494434 -0.54849964 -0.01497467 -0.022848718 2.875614 -1.3303162 1.2062072 -0.3083971 2.3057592 0.4683221 4.512713 -0.6864388 3.0414267 -1.8608689 0.13377954 -4.379345 0.18981439 0.0008038655 2.097316 2.133991	O-acetylhomoserine is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. It is an acetate ester and a non-proteinogenic alpha-amino acid. It derives from a homoserine. It is a tautomer of an O-acetylhomoserine zwitterion.
10402297	-2.3470376 2.5691915 -0.12417041 -2.9546463 1.9678766 -7.1668677 -7.250387 4.0718484 -2.327777 2.4968164 6.4595666 -9.251794 -0.86311066 9.867777 5.790699 -2.186539 3.127275 1.6094227 -9.192525 4.3307786 -4.4848585 -4.922873 -2.5567348 -6.348527 0.8779059 1.077962 -3.2421288 8.394483 -2.7863398 -3.4569635 1.2989528 -2.8529077 4.0788555 2.8352432 0.8792017 4.477268 -0.031037424 4.593566 -0.18240884 -1.8057718 -3.602529 0.7719321 1.5559475 -4.5425696 1.3732449 -3.227384 8.870858 -4.142517 0.60819906 6.202191 5.5611844 -0.71208054 4.471422 3.686289 -1.0479636 -0.06506915 -5.700905 -3.6062794 -3.3688023 -0.3663327 -1.917614 -4.139348 -2.8100414 3.4135954 1.2182426 0.22664738 0.81845474 0.5028962 0.04511237 1.5482891 1.8721948 -2.0400062 0.34555542 1.617926 -2.1016555 -1.8190625 -6.1696143 12.016595 6.695641 4.331977 0.9879364 -3.262814 2.8777552 0.21205248 0.71472245 -0.5130861 2.0352747 -3.1171644 10.891921 -4.376278 -1.7142514 -5.5869746 -1.0116372 -2.773014 0.062313616 -0.28353584 0.0015176088 0.5734443 -3.9271333 1.4499044 -1.0559314 -5.555811 -6.507835 -3.569677 4.224625 3.4292245 1.2587045 -3.5564198 4.0946393 2.1069114 -4.4715548 -0.4022408 -3.6025772 -1.2536863 8.587034 -4.660664 0.34433252 -0.0527218 3.6826417 8.2949 4.5407324 1.2240596 -4.7275286 -0.7514851 8.104734 -8.873429 5.052749 8.36182 -3.1007607 1.7254916 3.551194 1.3974104 -7.0100064 1.6115395 9.702132 5.5889735 -1.1563644 -4.35343 3.9168293 6.309588 -3.078691 -0.7187129 0.81349057 5.3148336 9.080006 -6.4146724 -1.2820551 1.5861821 -8.981566 0.82053983 8.252262 -3.947859 -11.020907 1.859423 -4.0595455 1.6299537 4.9632134 0.78276515 2.3233182 -7.19699 -3.0322065 -0.44439745 -2.1011667 -5.0026426 9.67405 -1.8000934 9.357517 4.2822146 -1.89865 -2.8057115 1.0348608 2.8942652 5.75763 -1.9558121 0.3457772 -1.4695463 5.9982524 1.3286477 -5.9522142 1.0453237 3.7581356 -1.0509877 -8.63091 -2.578116 4.127518 1.5246288 -4.6388397 2.7627113 0.4596457 1.3590169 7.357869 -2.0476272 -1.5335075 1.3761756 -5.3784485 -1.8481932 3.9278219 1.010771 -0.74548185 -1.0026889 0.5982154 -7.6109266 1.6462663 4.059364 0.65193236 -0.40411824 -1.2982631 -2.0287738 3.8672097 2.5873506 -1.7219744 4.974237 2.5887709 -2.6526918 4.1287427 2.9569356 -1.4466511 3.6745195 -2.5675454 -3.697029 3.1621413 -8.235196 -8.408463 -4.1009355 -6.695277 -0.47084254 6.1916842 -3.0725958 2.3469718 -4.1341796 2.9300284 7.784314 4.129088 -2.6137276 -3.1392894 -0.1433254 -0.73643005 3.314615 -1.4870517 -1.0642173 0.94419247 -8.799287 -6.9202857 0.24183968 1.6677096 -2.5963552 5.3983126 0.10045554 -7.0323443 1.1533414 3.2954652 6.653108 6.2562027 1.1482348 -4.289213 -0.7328924 5.1688027 -4.6990113 -1.9396442 -9.9584055 -0.687544 -5.3563647 -4.089914 4.8287044 -7.38796 -0.29643357 -2.3960924 -0.13837688 2.1116138 5.6060224 1.426657 -3.579627 0.7928373 8.2052765 12.274688 -2.3566136 2.4495354 4.8239207 0.10038364 -0.45733345 -9.715733 -6.4399276 -4.7852902 8.129765 5.9376 -3.7881258 2.625771 -1.5816822 8.3220215 1.5488169 1.367717 1.3752458 6.8673096 -2.6012263 4.231841 -5.649947 0.95281786 -2.15198 1.3723689 6.106392	7-demethoxyegonol is a member of the class of 1-benzofurans that is egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a primary alcohol. It derives from an egonol. It derives from a hydride of a 1-benzofuran.
70678893	-9.215934 19.408121 10.936467 -2.3976245 1.706137 -56.30643 7.1033874 -1.5819979 34.021427 13.045369 -0.7947055 -13.6437645 -27.662466 17.788355 15.179395 -8.398753 15.640049 -25.922596 -67.575 32.347237 -16.88823 -43.508396 -32.306515 -14.000884 -25.006508 6.010557 7.845784 18.038752 4.5177674 -17.549276 7.5194674 -5.975605 8.18876 25.233856 48.150604 0.21084398 -15.223252 29.70117 6.897202 0.44772708 -30.696756 12.327517 -5.7969437 2.7241914 -8.673545 -0.6791844 -3.1621096 20.886808 -2.9008188 60.56078 20.871258 -9.397445 29.576786 5.0208054 44.592567 0.25233662 -11.428648 28.92556 -11.229203 -6.604083 12.977047 -20.606827 3.409259 15.726639 -18.412895 0.3868519 13.670562 11.628349 -1.6051131 -21.329033 1.8187867 13.043591 -31.425476 12.363109 -0.69077003 -19.636093 -50.27453 31.600666 -1.5509255 7.395969 -28.763819 -20.33736 -16.1092 8.971884 16.975512 -7.438337 25.438185 7.4309425 23.48776 -9.459054 -4.260372 0.22673468 -1.3456997 11.189734 -6.2715807 -14.061146 24.548761 8.304853 0.834521 -10.882368 28.55856 -3.0033908 -39.47694 -1.6572735 25.84269 11.807627 -4.8084545 2.8777816 4.4808445 15.580331 -21.909618 18.171991 10.35731 -5.3276434 41.718304 -27.67724 -11.865463 15.952202 29.20756 23.469793 26.394547 10.4108715 -31.898153 -10.482609 20.293438 -56.30018 47.902954 23.060598 -35.580654 23.419113 0.22331025 12.56944 -37.273106 49.41052 60.183304 12.805693 13.845597 -10.462098 45.78767 39.806725 -24.000631 -1.2535211 10.116958 13.305929 62.89375 -22.818844 -21.811047 47.254578 -36.82363 5.911159 24.169382 12.482695 -27.646221 12.202106 0.51952636 15.286832 52.946316 29.110289 57.292526 -12.663399 -53.635998 2.5791857 -25.913822 -1.4241778 17.136826 -7.693872 79.4382 22.924717 -33.20181 -0.31561834 23.07477 32.6651 23.637108 -5.8943567 -9.756273 0.5222104 38.043873 37.645172 -9.5032425 -7.09874 -30.69381 6.788242 -27.932161 1.1709924 2.695205 -10.678996 7.3647504 -22.518965 10.812134 -2.1806371 18.98788 15.209088 7.607624 19.444666 2.777716 20.236729 5.4389124 2.635637 6.5547137 7.360797 2.3102257 -4.883167 15.756455 39.60254 14.897462 -2.7512379 -6.1679344 2.3450327 -1.5284175 22.881836 5.442128 -8.287597 -21.39243 -11.690189 -14.806157 24.471127 -6.354605 0.27290294 13.531575 -16.494429 -6.45598 -1.3143208 -2.5454373 27.470535 -12.359003 -27.046461 -27.742025 10.215007 12.420593 15.48145 -0.6058162 7.486422 7.1132627 3.480556 -6.4589257 4.616595 30.10411 -3.0258186 -40.62079 -18.018633 -8.379458 -2.490228 -0.8262754 -8.330063 23.656944 7.049586 5.3202767 -20.355318 -8.079939 -6.3579216 10.382451 9.5537 -18.369337 16.582357 17.80937 23.454145 0.62307847 -41.750206 -17.74633 11.160678 -20.175632 -18.910538 6.8765454 -4.6374907 5.9600883 -11.616057 19.666399 17.355114 30.224306 -7.0261188 3.4437294 0.66304064 4.3267536 3.3982697 43.632908 39.060635 -5.547925 -19.359743 21.35473 19.286713 -0.09664112 -7.591482 7.466566 2.0128636 28.39002 -26.021156 -16.79703 -10.924322 35.268867 9.498914 15.664635 -17.832855 49.603653 -5.279785 12.530477 -43.90302 -7.9169846 -10.808385 24.182125 10.94837	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has a role as an epitope. It is a heptasaccharide derivative and a glucosamine oligosaccharide.
14554236	-3.9908962 5.0072293 -1.7215282 -6.4432206 0.10684076 -10.756542 -3.3636475 5.171979 -6.02809 3.1652832 10.026601 -9.280456 2.8326428 7.1523323 4.603115 -2.0703282 4.231366 0.6935767 -12.839059 5.655485 -8.623067 -7.812303 -2.0070784 -8.886335 -0.8151 0.44040444 2.8250594 8.4231415 -4.268186 -6.345824 -1.4964812 -3.4660378 3.5649433 5.14874 3.3566506 9.017437 1.964676 3.2046077 1.8441837 5.847577 -3.7072446 -1.4409635 0.93535286 -4.9199195 -4.462231 -1.2826303 8.055307 -1.9788187 -1.5916837 8.951334 8.535238 2.2284596 3.1582692 4.9016733 2.066911 1.8783724 -4.748331 -1.4779158 -2.9813776 -0.37014475 -2.8996985 -2.2295365 1.9709032 3.9000106 -6.191859 4.999337 3.7548323 2.9725628 0.4068998 1.5794127 4.0241585 4.1610894 -4.1016912 1.0308638 -4.728177 -2.2645113 -7.2680845 6.1482954 6.0708838 10.383566 -4.4700513 -5.620883 0.930133 2.9950016 2.9429872 -4.179512 -1.8749584 -0.39621052 8.078334 -1.7169995 -1.5422385 -3.836259 -1.3687207 2.9931958 0.1299875 0.5453126 0.6127305 -1.2114601 -9.044506 -0.077604465 1.9239888 -3.291917 -8.256028 -5.45951 4.4338956 -1.2315905 -3.1237793 -2.317544 1.7384642 1.1589608 -7.224918 -6.545491 -6.239542 -1.118207 3.621932 -5.1981225 3.8526483 4.034883 3.1522896 7.9305 3.7984672 0.77565855 -5.9549 -2.739513 8.924938 -8.571144 9.906311 10.425293 -4.2335377 -0.44802028 7.9860697 3.0338488 -10.889065 4.0796947 8.858488 2.9791515 -4.4732337 -7.1119385 10.764338 4.4981513 -2.0475137 -1.914871 0.4212071 8.462754 12.66493 -11.809836 -2.7957115 3.3588257 -8.541939 1.1590225 9.55785 -5.1343307 -13.65624 3.1843112 -1.65941 0.9494627 9.149505 2.0957751 2.801519 -7.2058864 -7.61062 2.2259736 -2.8839383 -5.449049 7.556015 -5.6423736 14.267704 5.58853 -4.50831 -4.6510825 -2.2061732 4.5304737 6.356207 -0.9810211 0.7777915 -4.4758906 11.485108 3.8929782 -9.164108 -5.426283 8.9802065 -4.9970465 -10.449963 0.45880598 6.162226 0.29090175 -7.683288 2.366438 1.0201678 1.941012 10.317589 3.0218408 3.64185 -3.3192706 -6.6252875 0.49508566 4.333018 -0.0017452389 0.793323 -2.1358352 -3.3037753 -9.325585 2.5792067 4.709861 -1.3151786 0.036067218 2.302222 -0.48575205 8.372439 2.9812334 -0.5569333 6.7054815 2.7740536 -1.0410845 5.210997 0.4175626 -5.393998 1.7238708 2.8148136 -4.256186 0.49579954 -2.9660344 -8.795049 1.5191832 -9.669013 1.8252883 3.5111303 0.09244566 -2.962595 -0.65346515 1.4897641 8.523094 -1.7485489 -3.0453272 -1.5951548 -0.015273243 -0.21579029 -1.1405948 -1.2438167 -0.5985323 0.34878018 -4.230375 -3.2358599 -1.0559878 3.2600012 -4.7411356 0.7318863 -0.93165547 -6.7183223 3.5683768 5.7920136 8.223273 2.8464458 3.3897905 -4.9588556 -2.7292728 7.847838 -6.561572 2.4741511 -4.141835 0.8151779 -7.092305 -5.6007223 0.22742239 -7.344355 -0.09014222 5.5440516 2.361566 5.625581 2.544074 0.56160593 -1.618767 1.034237 11.0631695 11.011136 -3.5583725 3.990954 5.6608186 0.50818497 -0.91044617 -12.327647 -6.060883 -4.4415116 8.858847 9.496793 -4.333748 3.2025948 0.1531295 8.091241 2.1642427 6.405945 -1.529928 6.8431883 -4.1153026 -1.2150136 -4.255422 1.8219142 -1.1014168 4.518871 3.975506	N,N'-diformyldityrosine is a member of biphenyls and a N-formyl amino acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a dityrosine.
57347574	5.0696487 7.150102 2.4849954 -7.39882 7.034041 -5.818205 -1.2743123 7.4303637 -7.300284 5.795714 10.586681 -11.750126 2.6465988 0.5645578 -1.125819 -7.286747 -3.1978974 5.584891 -17.61642 1.7772175 -8.581903 -8.246397 -2.843044 -16.062744 -7.4394636 11.833593 -0.74293166 14.995625 -8.341732 -10.511091 -0.8247795 -6.7493277 -1.9192528 9.554775 11.092689 8.638588 -6.1258783 23.362276 -2.3049543 7.4966607 -5.1937375 -10.670881 -2.553617 -4.936181 -17.097433 0.6587896 1.8747243 0.72988826 0.09331699 6.5251794 12.519098 1.9073068 9.662471 6.0401607 9.961384 -10.82263 2.4079752 -3.0007117 -1.764991 -7.668614 -1.9540082 -16.079596 5.361762 19.622019 6.1498356 2.68076 0.05071099 -4.539567 6.3792796 -2.9841292 -1.1180222 -0.019786626 -8.463655 8.865785 -1.2113185 3.445458 -6.1327577 9.260858 1.5202479 4.6868143 -8.870502 -1.7783765 0.4852125 9.217631 1.2639539 -1.3987612 7.433674 4.8683057 19.66196 -6.860745 -0.50988644 7.8371506 9.768599 -2.9455233 -2.160303 0.91035056 6.652224 -1.9230187 9.6240015 11.108155 9.161383 8.115045 -5.0440907 -0.9663528 -14.640702 6.109045 3.8432274 -1.8191682 6.034037 17.312275 -9.837071 5.4598722 -14.921347 -1.5933603 5.35965 3.8193681 -2.366097 4.6848617 8.284463 12.745077 16.858194 4.269425 -13.7296295 0.047489364 5.208392 -26.730888 15.740246 17.321302 1.8003771 12.387905 17.195805 -11.280555 -8.361947 8.838207 11.460742 -0.026525877 7.7012653 4.1960936 21.637754 2.0276487 -9.435331 3.859705 0.4291295 7.2036943 19.755821 -21.402523 -5.767271 19.597631 -13.265049 3.2930264 7.330589 0.87133276 -13.815997 4.0178127 -9.637148 7.944921 7.9680934 17.670002 22.26147 -3.0205522 -13.962932 5.160131 -11.94167 -10.296266 13.313376 -1.564139 9.986065 15.139906 -7.838703 11.245608 10.085471 16.179613 0.70716465 1.804488 -3.0097587 -1.9306884 25.160181 6.9545956 -15.358632 -18.209757 1.7899972 2.840472 -7.3348584 -3.1515632 11.894552 7.3691864 -5.1929317 2.4956257 5.4460454 10.812493 7.5052576 20.29869 -3.3664887 -3.033256 -0.45950398 1.5005022 0.2610749 9.870018 5.7880864 2.2300076 -11.548776 -3.4921634 5.625202 5.7998466 5.431848 -7.3051267 -0.1427007 -1.1354102 1.132888 3.4479666 -6.9432545 -2.0935376 5.509575 -12.07315 -0.8506201 1.9113479 -9.548069 3.097016 14.827487 -3.535033 -4.5222135 7.0992036 -7.4831085 5.0561523 -25.206234 -0.5372284 -8.1916685 -0.6399463 -5.505459 8.505402 4.018885 6.0176644 -7.9855776 -7.816828 2.1740232 1.1939025 16.700363 0.1924368 -7.637901 1.1213695 0.265201 -2.721638 5.762601 -5.058633 6.118631 2.5482473 3.6380262 -3.720978 -4.4812512 8.279472 5.8945265 1.9836265 2.7232482 2.026617 1.7554085 -2.189197 6.878328 -12.118974 -9.566496 -7.6299295 4.1684923 -7.7383604 -2.998233 -8.814843 13.172537 -0.5697284 2.8262486 -10.632058 10.71838 -5.1060696 -7.9370465 -3.7738576 6.25057 1.797647 6.0909586 15.318574 -5.5868964 -9.069462 9.386216 -6.6687703 -3.5569909 -4.666774 -6.794765 -2.3308299 12.795794 3.4813373 4.5364213 -1.444061 7.8981767 5.801907 12.576081 4.127829 9.5881 -3.3128388 9.450854 -12.22183 2.1681876 3.8784497 6.613055 8.8773	Heptanoyl sn-monothiophosphatidylcholine is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are hexadecyl and hetanoyl respectively; an analogue of diheptanoyl thio-PC that contains an ether-linked saturated C16 moiety at the sn-1 position rather than a heptanoyl thiol ester.
45479279	1.6012125 9.870884 -4.009834 -19.317867 -9.458022 -11.736036 -7.54564 11.650622 -4.357317 18.665096 15.225099 -12.956851 13.162713 10.80993 9.489144 -16.257109 12.589755 1.4297483 -34.511093 -9.899675 -0.3587774 -16.00657 -12.48905 -22.244795 -12.043848 -2.4317155 6.6940145 38.63182 -11.643317 -16.174038 -3.0300698 -0.9686363 7.20076 7.7438817 26.86062 10.842266 -1.9725327 13.621062 0.4144274 -0.9189921 9.841941 -5.8994007 -0.79127944 -17.494967 -20.180525 7.315732 0.4785173 5.9796534 -3.0393114 15.3437395 19.263609 -9.534812 21.68738 20.492556 15.984102 -8.120524 -9.074679 -5.7241654 -5.0367427 -16.122734 12.236897 -16.072279 2.1863732 27.17358 -11.018027 8.479105 7.9235387 -5.76804 19.153997 -2.173214 11.184411 11.367132 -28.131954 7.311666 -6.682996 1.1133537 -19.330389 9.99256 9.43592 -9.5686655 -15.853296 -1.3673365 -6.635684 9.687022 4.398521 0.12538704 7.2812862 -4.5467734 18.54785 -7.734371 -3.0109406 8.459874 22.393026 3.5968902 -1.9795628 -2.0318606 16.714617 0.81330836 9.387265 -4.4756107 10.069892 -0.97722185 -20.881392 -10.112557 -8.3803625 10.899498 -0.85299677 -4.3290567 13.657699 12.5991335 -10.94303 6.446703 -24.369247 -4.7505865 -2.5027108 -11.337911 -11.96357 7.6723967 16.45878 29.139498 23.399607 3.8676784 13.700266 8.334422 6.813959 -39.70973 25.289406 22.96286 -6.791189 22.811377 15.064064 -3.340377 -24.328028 18.014517 27.989914 -3.9141183 1.2513201 8.081354 44.658794 25.355843 -17.299765 0.2154507 -3.3368685 17.573553 20.012663 -53.481167 -8.17742 13.31195 -35.976017 5.0050488 -8.675122 -0.24718206 -39.419964 15.420774 8.408353 -2.7721028 19.589174 30.627462 41.066685 -16.623346 -36.890915 9.640877 -10.355848 -20.98721 8.700519 -3.4643753 12.4503355 25.249126 -20.06578 5.2417536 11.950235 26.584146 -0.22344331 7.4038115 -15.23709 -8.859907 30.8481 22.497393 -11.967208 -12.270027 -2.1411166 1.4316757 -20.379461 -2.4193964 20.59515 5.6599593 -9.341668 -0.4275403 2.1195498 4.3116627 2.9764383 31.243097 10.852617 -7.7492433 2.9181397 6.469061 17.051601 0.95358056 4.0254297 11.681198 -3.9927351 -0.7197541 12.9328575 16.173647 -0.22175632 -4.768489 5.9915 -10.05543 7.5013137 4.5541873 -13.336679 8.477868 -0.2903246 -22.183647 8.101811 -3.6940022 5.9883766 -1.4266027 21.52807 -6.562709 -2.4569707 18.977074 -16.888744 13.514935 -30.351282 10.6314945 -11.696535 5.9721885 0.014318228 6.4487877 3.390146 6.9069605 -8.973323 -13.481239 6.490588 3.1222012 13.199551 -13.393573 -13.7208395 -20.196503 -5.387566 8.033805 -0.58075565 -9.688818 -1.7709589 8.545403 -0.2505399 -1.9814233 -8.713098 18.692005 9.180759 -1.1286635 -0.2990805 4.0424776 5.8914113 -4.457152 12.835136 -19.22932 -9.3120775 -5.2829237 -6.8867493 -26.095917 -10.437487 -0.013523627 2.3955595 13.932437 11.659292 8.540615 12.288376 -6.52665 -10.201077 -5.242712 10.694485 6.1922946 5.601195 21.803549 -1.6593223 -0.6970382 12.089611 1.5525861 -23.685131 20.115213 -15.658638 -3.7342145 17.084158 -6.9108562 -4.821614 -6.1880727 27.767313 18.694447 19.043673 5.9510875 17.387062 5.704574 0.47823608 -17.851294 4.960952 9.945244 7.549984 7.378284	Trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose is a polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-).
53239803	-0.35213265 11.743305 0.2939424 0.48664087 1.4521599 -19.310505 1.8338686 7.4047527 12.774264 3.5603628 5.1032 -6.5453463 -6.080093 11.772807 2.3450327 -4.5436807 4.63973 -3.048131 -23.785776 11.054375 -11.128057 -16.177633 -12.268609 -4.3764496 -9.863961 0.65322757 0.087779574 9.015188 -2.092058 -9.984037 -0.12796725 -2.6920981 4.132374 8.874104 16.281527 3.684451 0.8195488 8.286936 -1.4550213 -1.2553029 -7.855061 6.9120574 -1.1338184 -5.405569 -8.032908 -0.541493 3.893012 2.963233 -1.1612066 8.9842825 15.057624 -3.8990319 9.291748 5.0485764 13.399788 -3.9647207 -4.5600643 -0.17625618 -8.548984 -2.680975 4.7008104 -4.0914617 3.4489508 5.782695 -5.988478 3.0641158 5.886393 5.7481136 4.5219646 -4.992937 2.390406 5.550959 -13.98372 4.261892 -1.0794373 -3.884371 -17.571718 9.932197 3.5740852 5.5511775 -7.958083 -10.444827 -1.329029 2.128025 0.7301037 -3.2561486 11.672353 4.8902164 10.1517 -6.054651 -3.096135 -0.49975365 2.79384 3.889145 -7.9296455 0.342278 11.541721 -0.1431362 2.789774 -2.7120016 6.933033 1.7097603 -14.694403 -1.6981008 6.4175644 -0.8705542 1.2313354 -4.1764817 1.9955356 11.228681 -11.393827 -2.4806833 -2.426151 -1.1671691 15.879953 -3.5142677 -0.81902534 -0.6047869 11.80004 7.5233507 11.339805 -0.8502111 -17.809086 -4.0063343 10.242556 -18.499022 21.269096 11.306254 -4.4329486 13.509109 5.239827 4.8879223 -16.407602 15.311818 23.792988 3.586408 10.266557 -0.23884201 16.733912 16.465929 -0.1048892 -4.1156354 0.5022121 7.709468 22.674809 -7.9502234 -3.0948575 19.835314 -13.195575 -0.4422313 10.96243 3.6312962 -20.539919 0.26474434 0.22347848 3.3378248 17.660229 10.421283 15.061888 -7.9260316 -12.628868 2.5999417 -16.78021 -3.3139172 6.271344 -8.850285 25.475418 8.003678 -15.665674 -2.8750486 8.439863 10.648429 9.710473 -4.5987053 -2.3521929 -5.005942 16.090033 9.564402 4.3969536 2.5990112 -6.341347 1.6662986 -9.885298 -1.9976676 3.0395696 -5.7225943 -0.5314135 -3.3600085 2.9617913 -4.314688 9.494771 7.096084 5.0518517 2.066749 -3.576486 5.1359754 4.8053703 -3.3081362 -4.525447 1.1190608 -6.2317004 -8.569054 6.3584948 14.492181 6.967007 5.5691166 1.4495411 -3.2370763 6.0041604 8.854364 3.469719 -1.3618402 -4.2181573 1.7360048 -3.7727618 6.4719553 -0.72922575 3.5073502 6.1688333 -3.4727764 -3.5882356 -8.085465 -5.379237 5.0569286 -6.397977 -10.334044 -6.8096466 -1.7548621 1.5445544 -1.9980841 -0.28208774 6.304801 2.181225 1.0383687 -3.9300454 -2.0739377 10.719365 -2.7812986 -7.5374174 -5.9157457 1.4009198 -4.5048876 -5.003045 -4.882718 9.141539 -1.0206324 3.945531 -3.8456168 -1.6446168 -3.5206103 8.0808525 5.431575 -0.6177923 4.406902 1.6518027 9.474414 0.9893082 -14.2224245 -4.5022883 2.1269772 -4.2744875 -3.6240141 -2.194521 -1.1478249 0.8899211 -4.3526864 2.8878865 3.3964136 6.5277386 -2.2819686 3.0321393 1.49778 5.3650017 -1.2910918 14.906063 9.864457 1.5618241 -8.50234 3.6154528 5.8275266 -0.24372917 -7.7052407 -4.3875933 2.880157 8.762462 -10.6158 -4.3777633 -6.703315 9.410379 1.4809788 4.3548627 -5.312036 16.86436 -6.1370945 3.274661 -12.6353855 -5.2507544 -1.020281 4.393467 6.9963965	UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-) is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose.
24779551	6.303753 14.43704 5.5597396 -13.934822 3.3539238 -13.263921 -6.050312 12.024934 -8.252469 7.8759055 14.137131 -14.917251 2.7830932 -5.433734 -2.8750942 -7.6438537 0.0715016 12.00438 -22.02374 1.4641587 -11.380361 -7.398822 -0.54763 -24.455862 -7.795095 12.917012 0.7191272 18.343681 -12.451103 -12.275468 2.13709 -9.914162 -4.388123 12.029803 17.149845 11.939361 -8.49136 27.980085 -4.106674 11.555474 -5.754517 -15.076754 -3.5604825 -8.531202 -21.187422 0.42352104 -3.5752618 7.8484693 -2.1741524 13.477852 16.921532 7.8646417 12.319421 11.143159 11.536049 -15.139227 2.891789 -1.8899926 -2.0507846 -8.4360075 -3.0151405 -22.36527 4.620988 26.979055 9.992922 1.4278615 1.4374015 -4.1669235 10.676039 -2.9021845 -0.025817364 -0.47776225 -12.168009 12.638913 -5.006606 2.2779443 -6.140997 14.38835 4.2189846 5.2167144 -13.6254225 -3.647729 0.9428181 13.319274 3.931044 -0.94702953 9.875869 9.035618 26.610586 -13.68914 4.486348 10.626027 12.407592 -2.8252845 -0.4076944 -1.1044127 6.8045206 -1.8277917 12.539699 13.238647 13.227384 9.760598 -11.707537 -3.0065618 -18.330257 8.070958 3.3667345 1.8244615 7.125669 19.433146 -9.714113 7.554467 -17.909391 -3.4625192 4.4580455 0.27046826 -7.248061 7.522409 13.26292 17.12696 24.24376 7.088445 -15.596816 -1.5403024 10.036614 -31.389585 17.969767 24.53656 1.4704747 16.208937 22.755749 -12.024304 -10.464466 11.256206 18.652735 -5.335836 9.035822 6.8274064 29.230083 2.6440904 -13.787589 0.7965945 -0.49286878 10.155158 25.407242 -32.38536 -8.665987 25.116732 -18.984795 3.8355603 8.132754 1.1688638 -17.35315 5.2717934 -10.163678 8.852233 14.284076 24.527256 32.57726 -4.026158 -22.75159 4.222286 -13.848198 -14.699577 16.1752 0.47965235 16.729677 18.062601 -12.490051 15.318335 10.891383 18.990383 -1.2618449 1.0834517 -6.416594 -1.95976 30.788996 11.616465 -21.963839 -24.324116 1.4030182 2.584001 -10.892874 3.2842226 15.090812 9.274196 -2.333042 1.555773 11.074639 16.125395 5.06407 27.9496 -3.7025442 -1.8434964 -0.5947839 3.6314507 5.1856875 13.005866 7.5440598 3.4281132 -15.1809435 -2.19393 8.90931 9.3225975 6.0766616 -12.914148 1.2087339 -0.17598549 1.3083351 4.5433884 -8.007439 -1.821312 9.329399 -17.563454 -1.182538 -0.68883216 -12.450236 -2.88325 22.31651 -7.311257 -8.203403 12.005641 -10.891223 11.902205 -37.352722 3.2393951 -11.925397 2.7149494 -12.271354 13.530118 3.3806877 6.8485503 -10.939932 -11.301333 2.7638721 0.74732196 25.781658 -0.5513669 -11.880434 -0.94139457 -1.1191999 -4.763161 7.358986 -7.167017 9.684379 6.2302294 2.4349792 -5.1632767 -6.486504 16.656023 13.085686 -1.1013198 -1.9190278 2.037568 4.1113396 -5.9737277 12.50575 -18.04217 -13.402566 -6.703433 4.244621 -12.313565 -0.044860482 -9.388255 13.714866 -1.4593313 2.2526236 -11.843434 15.698243 -8.957122 -9.323492 -5.636221 3.3155267 1.783967 6.417558 27.156076 -8.810835 -13.344898 14.990295 -6.683832 -8.227191 -2.1621578 -8.113804 -4.29707 18.996977 6.643456 4.102387 -5.2750864 13.808859 9.7285 17.09896 2.92021 14.776468 -3.3289068 9.088946 -15.339536 7.4180884 -0.068013385 8.760818 11.973583	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
13942832	6.4893084 3.6754518 -2.835812 -2.8568897 -6.80666 -1.578082 -6.354423 -1.6762489 2.0939991 12.124834 10.573442 -8.700588 -2.937864 14.929422 4.3043747 -0.83545005 17.073328 -3.8078725 -10.244527 3.6343198 -4.5338345 -14.684997 -10.059864 2.0399013 -9.279835 2.0398512 -0.7467774 18.441898 0.5777687 -8.650731 1.9294524 2.842007 -3.6038406 5.846385 12.012273 -1.4772809 -1.8208452 6.9933696 -6.109947 -1.8418741 -5.544588 5.236876 17.683262 -5.9052997 -2.4177635 -2.9325645 1.1934288 -2.3607724 -2.3763595 4.8779254 7.857007 -8.123663 6.2174087 0.4526885 2.233839 11.967691 -0.97738737 8.828874 -2.0202634 -0.74810195 11.455689 -7.818061 -4.225808 14.8628235 -4.746007 -3.9925938 4.3000045 5.100681 3.7268057 -4.302288 -8.649332 1.771144 -10.718699 -2.0913067 7.2830276 -5.8830843 0.39696234 10.9191885 5.1877093 5.673492 -4.0033536 -2.0368223 -1.6537933 10.100687 3.2884297 -7.677853 4.807788 -6.830954 12.775398 -3.609018 6.028474 -0.78784883 -3.8753242 2.5021672 -1.6560088 7.0955157 -1.2271887 4.206379 -7.894724 -5.2324595 0.8995532 -13.695682 -8.567784 1.4391732 7.461216 6.8850794 -8.305684 -12.91615 -5.4603662 11.713352 -10.009668 4.568597 2.604354 -0.4133863 8.381495 -6.8012652 1.2493361 -3.6494958 6.382803 10.519395 2.679223 4.281506 -3.3015456 -2.985948 11.660708 -14.451757 10.965772 2.4875777 -3.6434627 10.910605 3.0642312 0.9874212 -12.662396 2.6280622 10.279391 5.8418117 4.6328974 4.6896443 11.491699 9.199341 -8.728861 -1.6172782 0.591249 6.3949823 0.80595434 -9.054904 -7.7095795 4.124058 -5.888258 -1.1278597 -7.734905 -3.938514 -9.497253 4.055096 7.304697 -3.4625537 4.41363 5.894176 8.996748 -5.456298 -4.3966427 3.7935534 -6.737452 -6.156318 -15.168074 0.18563965 9.425873 3.1355984 -9.264717 -4.6575565 0.6439764 7.382219 -0.13394725 1.6121126 -2.9960427 -5.815549 -2.0030549 8.900816 -2.5867512 2.8073924 -2.7447104 7.1430273 -8.84644 -1.9989252 7.9496727 -0.4955831 -11.490113 4.566866 3.4032118 2.8796012 9.840688 6.147416 5.119846 -8.517915 5.8546934 0.43072146 11.095037 -1.0387002 2.758971 4.756038 2.449061 0.556465 5.7446146 10.2400255 3.1000767 5.385646 8.464361 -1.6049032 3.5088644 6.929584 -0.72939813 1.1799911 -7.2244287 -10.40677 4.9505925 0.84611255 -0.059988223 -3.886521 1.2796636 3.667946 7.68951 -5.637631 -6.1476603 -1.0804543 -0.44337142 -9.446801 -2.211983 2.596184 1.596437 8.325888 -1.7311965 1.6547238 5.5265417 -7.434992 2.5372913 5.070157 4.194242 -1.291848 -2.5755749 -14.059953 -5.1750474 2.2782264 -6.439037 2.3781245 -10.530353 -3.836803 -1.5842316 8.751714 -5.0074224 -6.940062 1.8853459 2.9833796 -3.6771834 1.5143572 -0.0974469 10.800998 7.0926414 -3.7751334 3.8228002 -0.40954733 -9.634385 2.4306967 -8.280399 -0.091156304 -7.640304 -6.0499043 1.4516529 -2.3408134 5.2650595 -3.975563 -0.65270174 -2.468076 -5.1790743 11.840795 8.171113 -5.2068057 -3.3633134 4.1248403 -3.3697665 -9.125424 -15.4291525 -4.7143226 -1.2243646 2.1667075 -1.400523 -7.2848735 -14.536094 1.3247235 12.0156145 5.4786553 5.2684083 -1.4276862 16.571402 4.998437 -6.5294843 -14.007113 3.7166333 -3.0697968 1.3161167 8.817121	Glochidone is a pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lupane.
5459866	-4.667933 10.217363 -3.2478907 -6.5355167 6.1330304 -15.147165 -11.342926 8.226739 -5.286862 4.5723543 10.225763 -11.800321 0.9588141 13.834988 9.345887 -8.312639 0.3447613 0.426854 -18.1258 9.419698 -13.440763 -4.4069276 -2.542733 -13.71946 -0.3519999 -2.1996381 -1.0970795 11.256324 -9.789318 -5.339777 -3.8133657 -0.047649458 4.6525507 7.0723276 -0.6401582 9.254408 2.6367 7.076919 0.17175254 -1.4802841 -4.148965 4.178361 4.217929 -2.5253217 -8.275572 -6.466493 14.046327 -6.7192864 -3.1901057 10.5945635 10.301858 4.245006 9.583045 8.35615 -2.966576 0.39480197 -7.7260203 -6.462454 -8.642128 -1.942697 -0.7892363 -0.6397102 -2.312583 1.6042116 -5.7071676 4.933615 -1.9725541 -1.0684327 0.06981388 6.075491 1.4586836 1.7471185 -3.3447876 2.1302764 -5.5457134 -2.9840627 -11.588602 13.430876 10.474375 14.048782 4.830194 -8.1593275 2.942425 0.9652937 -3.2538195 -1.1892412 -1.0948 -0.57740444 12.860415 -4.6437535 -3.7778988 -11.503841 -3.1866667 2.9684954 3.5907352 0.14047556 6.1905017 -3.3502402 -10.477375 3.0732033 -7.840946 -3.475535 -11.915908 -3.0624137 6.672689 1.7109419 -0.5537971 -9.866165 3.6598616 4.9642076 -13.031043 -5.869806 -7.209166 -6.50613 9.525103 -5.7342453 8.873621 4.722611 0.9365083 14.390651 6.972864 -2.146592 -13.178429 -7.015257 17.095928 -11.142057 14.293485 7.8581347 0.61424464 2.656356 10.866484 -0.66653067 -9.353549 6.9120293 10.333273 4.9303756 -1.0112727 -10.678458 4.964739 8.10708 -6.3554783 -0.41736484 -0.51448727 6.9466634 20.324623 -10.672808 -4.8747344 4.703985 -11.74837 2.9540339 19.127653 -10.680993 -13.560354 -1.0657032 -4.2937546 1.0117773 7.399939 0.7016009 6.1248612 -11.470801 -3.3526497 -0.33636352 -10.737809 -1.9006237 9.837629 -6.3211155 18.760464 4.1929846 -5.5781264 -5.4666348 3.1869614 -1.1186149 13.195894 -3.1350524 4.573742 -5.0325384 10.754837 1.8956518 -9.367311 -2.1020598 10.945206 4.2463875 -8.371054 -1.4276806 9.6377945 3.3184254 -9.134439 4.522781 -2.167415 0.42891735 16.987896 -0.6474662 1.3219478 -2.1467867 -7.7649517 -6.6892138 4.754814 1.4777048 -1.5976591 -4.1602373 -1.7877722 -19.887154 6.3834543 6.924594 1.316681 5.644629 -1.4869535 -0.6284606 12.348922 9.306245 -5.2109056 10.987804 3.7172732 5.222435 9.364606 5.8501987 -6.027359 2.838146 -3.1929464 -6.174257 0.86285985 -16.104624 -14.923319 -2.4822314 -12.150733 -1.0073526 12.599872 -1.9619322 3.2528038 -3.600473 -0.53719527 17.660805 3.4405758 -5.3092084 -4.1555643 0.980572 1.7274735 0.784369 -1.7200652 -0.5499754 2.1043844 -9.144624 -4.602673 -0.69209313 -1.118964 -3.5310807 10.645344 -3.7714324 -7.856011 2.832262 1.9751229 10.897358 7.980683 -2.320667 -10.918741 0.039229035 8.018274 -10.537102 0.6588583 -11.548592 -1.5864935 -7.140896 -7.3802447 7.350705 -10.694413 -4.9187937 -4.5603642 4.700759 0.78883034 9.452392 2.8703585 -2.8917782 2.4595168 17.377825 22.129398 -7.654359 5.789247 5.191487 4.1503735 -2.2938764 -13.293004 -13.941079 -7.989531 14.11559 12.236365 -8.010354 10.9796 -2.4066567 13.044226 -1.6143715 9.067968 -1.4528744 13.617707 -5.0760584 2.7660148 -7.0196805 2.423294 1.6004401 4.004555 6.8573694	Oxidized Watasenia luciferin is a member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has a role as a member of oxidized luciferins. It is an aryl sulfate and a member of pyrazines. It is a conjugate acid of an oxidized Watasenia luciferin(2-).
5288504	-1.8643168 4.797968 0.8442661 -0.51360106 0.07669131 -19.929745 -1.0794369 3.2925925 9.124545 6.2820935 4.233404 -5.3110533 -7.7955155 6.432566 7.6701818 -6.7679105 1.1740978 -6.66102 -19.51043 11.329433 -11.066727 -13.862955 -8.478557 -5.9450145 -5.735578 0.40455186 3.1122293 5.895828 -4.0451703 -4.675101 -1.6885092 -4.539792 0.691767 9.788649 10.959985 2.6770916 -4.3666563 9.568428 -0.49683115 0.4034866 -8.099906 2.9422076 2.5080364 3.780891 -2.9253438 -0.87696624 3.9050605 -0.092647076 -5.6607175 16.18798 9.504159 -0.1784079 12.604096 5.4513884 9.201545 3.2426512 -6.714867 6.2656517 -5.5621567 -2.2253792 6.948437 -6.000183 -2.3290672 2.3820643 -7.9522924 1.1825625 5.524319 6.0169516 0.70648456 -4.6993537 3.2581336 0.080165744 -6.5495367 0.8568708 -3.2788863 -8.6322775 -15.32364 10.583424 5.297581 7.408753 -4.5951667 -7.8266916 -3.8814337 2.6556983 3.701849 -3.5271685 1.0356903 5.021581 8.50118 -0.5681616 -0.061039954 0.58824533 -5.274019 4.5214863 -3.0707011 -2.425005 12.131227 -0.9042971 -3.010638 -0.47718894 2.3104868 -0.86063147 -13.524322 1.4031849 7.4552455 1.2358065 -3.0378213 -3.7441983 2.1334453 1.6427416 -12.826446 4.999635 3.4602084 -2.4746609 12.371813 -4.5087295 -1.17096 2.9548712 7.187784 11.529421 12.368615 -0.08774462 -11.391959 -9.333776 8.4975395 -13.740258 15.490736 4.591231 -7.3136573 6.7175035 3.5781617 2.5574899 -8.223222 13.421957 15.076679 3.7233994 8.726942 -6.122001 11.463088 11.667979 -7.724905 -1.3992388 1.7981151 2.6566596 20.836275 -4.6817555 -6.1063204 12.750245 -6.6960664 -0.6153052 9.031041 -1.2024615 -4.294048 -1.9476591 1.6962385 3.8600864 14.7286625 3.6961253 12.123312 -1.3218691 -13.422147 1.5146065 -8.639121 3.4783628 5.680949 -5.893209 20.123148 3.9771159 -13.631575 -1.9535089 9.42413 8.411364 8.974749 -0.7005849 -1.9579661 1.3921949 12.087615 14.096744 -0.19046867 -2.4425228 -5.190722 8.075432 -9.466422 -0.16112699 0.54718196 -1.3005031 0.23662281 -2.5743506 5.355316 1.6294261 7.533508 7.3855877 4.13894 8.391539 -3.0378919 1.2457151 6.1189504 1.075615 0.11375056 0.25867468 -3.4604502 -9.471035 8.420956 14.989101 4.5347414 1.7005363 -0.034313858 1.2155219 3.6648657 10.735143 -2.7572303 -1.522676 -6.726016 -1.9281207 -1.6565202 4.573464 -2.6858337 -3.7058368 0.6764221 -6.4229326 -4.152594 -2.7770634 -5.2792697 8.596605 -3.700179 -11.559428 -4.382007 4.805416 3.6895602 3.5354745 0.9352013 7.8715363 2.892652 2.8018363 -0.64434576 0.052399367 9.594155 -1.34305 -10.945005 -5.3631945 -1.381228 -4.4092364 -3.0033972 -1.2534143 5.1905737 1.7012681 6.7989707 -5.044834 -4.1702647 -3.6747684 2.7226336 5.6659517 -3.2319002 4.591727 0.047178842 4.809732 2.004679 -12.756699 -1.8667494 2.3544054 -2.974794 -5.426277 3.7092023 -0.2750729 -1.2541108 -6.372487 2.7431002 6.9106483 6.937678 2.637741 3.0253365 -0.62987614 1.7478914 8.705531 14.293249 6.7859063 3.0312607 -5.0769343 7.7972326 2.8268363 -4.1952577 -3.1038303 -0.4854471 4.4287086 14.697497 -11.134883 -0.47689736 -3.343808 11.714097 4.0583677 10.341299 -6.7259297 15.906701 -2.1529632 1.844716 -13.108797 -1.9398156 -3.8914683 9.37364 4.8788815	HP_dp02_0008(3-) is a carbohydrate acid derivative anion that is HP_dp02_0008 [alpha-Delta4,5-UA(2S)-(1->4)-alpha-D-GlcpNS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation. It is an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0008.
71728397	3.5052204 7.9032497 4.1426744 -10.873289 0.9773504 -7.6992917 -5.588324 7.2727337 -7.683515 5.6349382 9.681866 -10.389473 2.824929 -4.664496 -2.5761213 -5.92872 0.6235065 8.672069 -14.098463 -0.51571274 -6.421118 -3.8255804 1.4897702 -17.104841 -3.7012184 8.686109 0.7321969 12.900808 -8.495472 -8.752698 1.6840985 -8.141496 -3.0863936 7.9178495 11.444483 8.157232 -6.531148 18.936773 -1.8121595 9.87619 -3.1988492 -11.718627 -1.4028206 -5.344435 -14.318301 0.13699228 -3.4036615 6.121117 -1.9510653 10.069525 10.8073845 5.801035 8.542651 7.71543 6.4729075 -9.97466 2.2003706 -1.817699 -0.36429054 -4.66059 -2.669676 -15.058902 1.3958459 18.109837 7.1469755 1.7454998 0.6769756 -2.1901686 7.215059 -2.9967816 -0.04358229 -1.0561478 -7.676239 7.8457217 -3.861575 0.6886598 -3.4444587 9.901331 2.9937873 2.945388 -9.575412 -2.0352778 0.28717023 10.465797 3.771019 -0.11235173 4.836861 5.5195312 18.099432 -9.838909 4.2095428 8.022444 8.358282 -1.2445694 0.50999117 -1.4314653 3.5589652 -0.20145068 8.061618 8.667064 7.70865 5.393432 -7.6070156 -1.703543 -13.454323 6.831585 2.167322 0.8139347 4.5540743 12.912978 -6.208656 6.031816 -12.594439 -3.1876702 1.1351848 0.49718207 -4.4047327 6.4486017 8.906832 12.411294 16.66242 4.2342243 -7.098216 -1.5250614 6.69737 -22.371782 11.541109 16.889364 1.5647606 10.930786 16.176699 -9.199646 -6.5849447 7.3525643 11.773685 -3.0655127 5.2250357 4.763186 19.975887 2.1188772 -10.099217 1.3110934 0.09051193 6.5484757 16.15499 -22.777327 -6.7390265 15.509288 -12.430537 2.3153841 3.6939514 0.47865295 -11.291962 3.9122558 -6.599034 4.9795218 8.770978 15.357794 22.787624 -2.7709105 -16.688107 3.377784 -7.736976 -10.821772 10.737273 0.7501593 9.844312 13.528648 -8.4292755 11.374431 7.1672544 12.7273445 -2.2290497 2.6478724 -4.019137 -0.60077065 20.16657 8.220781 -17.118847 -17.300705 1.907707 1.7472638 -7.4771795 2.8703892 10.093107 6.2022533 -3.2180455 1.7329974 7.325103 11.953313 3.1442974 19.488005 -2.4874475 -0.8268524 -0.008725859 1.5779635 4.2604866 10.112176 7.0398593 3.129579 -9.266865 -0.90522414 5.224448 5.8166885 3.0227864 -9.635524 1.3683472 0.2214524 0.60473114 2.4784763 -7.063519 -0.6793454 7.6662397 -13.44107 0.7193686 -1.2879882 -8.602079 -4.1899943 14.125725 -4.7069893 -5.0273547 10.336184 -8.7457 8.621014 -26.280243 4.274139 -7.8446183 1.7307633 -9.372397 9.139531 3.1146774 3.5336034 -7.4006124 -8.739198 2.4615896 1.8910618 17.720354 -0.4126073 -8.256614 -0.537826 -1.6587857 -3.2571895 4.9466476 -3.7269268 4.4014645 4.370808 2.7934504 -2.6719918 -5.8357835 12.138952 9.6580925 -1.2652847 -2.5767279 1.0301794 3.7879639 -5.2542286 10.102909 -10.553282 -9.224671 -5.735643 3.3027766 -8.985051 -0.6944391 -6.293535 8.748828 0.11906512 1.0294254 -7.8904214 11.203156 -5.443459 -7.158241 -5.35716 2.509395 4.147749 2.3935456 17.911581 -5.866649 -6.585997 10.622319 -5.632006 -8.090282 0.41942522 -4.637423 -2.7991176 12.798923 7.084076 2.9020379 -4.794435 9.785413 8.181496 12.44955 3.6158936 10.230603 -1.4765046 6.394439 -10.765112 7.187267 -0.71690845 5.3826036 7.733147	1-capryl-2-oleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as capryl (decanoyl) and oleoyl (9Z-octadecenoyl) respectively. It is a 1,2-diacyl-sn-glycerol, a 1-decanoyl-2-oleoylglycerol and a decanoate ester. It derives from an oleic acid.
131708357	9.336059 15.357399 7.738289 -20.757587 4.889778 -16.099491 -7.5147815 17.586771 -13.190176 9.824003 18.654924 -20.403042 5.0544295 -10.461811 -5.4318843 -13.483352 -3.2343707 16.280329 -25.09521 -0.98814714 -17.023958 -11.175496 -0.692629 -34.289272 -9.112801 19.982681 2.3304338 22.968426 -17.512135 -17.680498 1.3822153 -15.617415 -3.9917276 16.297182 20.24692 15.553403 -12.28966 37.739788 -4.972739 21.205929 -8.101029 -22.949343 -2.7141845 -9.295643 -28.659256 0.5532567 -5.444149 9.327675 -4.366397 15.914757 23.939346 10.4756365 16.658903 16.45912 16.191713 -20.291714 4.925269 -4.656889 -1.6108593 -8.718674 -3.9457648 -28.198622 4.182461 33.135544 14.223407 3.6120088 1.3725197 -4.54646 13.663985 -5.4102745 -0.117693774 -2.1762104 -16.117174 15.52964 -7.9113398 1.782536 -6.907139 14.877501 3.9803848 6.226456 -19.34963 -7.336247 -0.46030235 18.14112 6.3348823 -1.1020622 10.300957 12.649239 32.15691 -16.240429 6.685826 17.470156 15.416343 -2.2258387 -1.5245689 -2.003929 9.1702 -2.7829688 15.124559 19.35843 16.1437 13.6205 -14.664443 -3.0693767 -25.98816 10.886073 5.3273945 -0.35345393 9.472836 27.038862 -13.983 11.727319 -23.633144 -2.7914407 5.2790523 0.7937536 -5.592288 9.108171 17.916454 23.86046 33.481236 7.3482404 -19.65919 -2.7708058 13.620922 -42.398243 23.853573 33.15985 5.135372 20.387953 32.602028 -17.929138 -13.04422 14.824436 21.65158 -6.32249 12.6806965 7.629677 38.546524 0.59852135 -16.373667 1.2509261 0.11327827 14.6988535 32.53585 -42.391804 -11.039162 32.1247 -23.37797 3.7069862 9.601458 1.5333573 -20.364077 5.6054873 -13.744214 10.217939 18.229437 30.056011 41.70771 -3.8381333 -31.21758 6.9280624 -17.868067 -21.481247 21.634855 -1.6146469 18.746689 25.955334 -17.877323 20.280512 13.103258 25.092365 -3.6085815 2.9124017 -7.2351956 -4.1395855 39.91422 15.696583 -30.934828 -36.312683 5.644846 4.529074 -13.785352 5.196544 19.218582 12.398835 -5.631925 3.1655736 14.563531 24.251053 7.779087 37.921444 -5.6190224 -2.8322554 -3.953358 2.9466028 5.2308846 18.944414 11.47928 3.7022433 -22.99967 -4.2226267 10.771853 13.016162 5.0976295 -18.82955 4.3657656 2.3465784 2.347493 5.8414416 -13.05838 -3.8565793 13.771674 -24.10078 0.8511913 -1.7288227 -19.816751 -5.5279408 27.486282 -7.5410066 -9.560291 17.09306 -17.099514 13.704226 -50.431904 5.2964563 -13.628912 1.0631509 -19.08994 18.97271 1.8994563 7.876157 -17.244492 -15.377782 4.2461076 2.5784228 34.126564 -0.9365913 -12.322625 2.5180602 0.57323754 -6.93362 8.575531 -9.3643265 10.622089 7.123961 6.6770997 -5.44296 -9.995823 21.864094 18.02497 -1.9201308 -2.9708488 3.908291 3.4716325 -6.997676 18.399878 -22.515617 -16.796007 -12.276905 7.0262713 -16.64042 -0.59292746 -12.505136 17.724627 -1.4117537 0.9873594 -15.366092 22.50057 -11.351667 -14.562636 -8.102182 8.248675 7.038472 6.0797167 31.378153 -10.238759 -14.926342 18.476862 -10.144247 -12.596853 -3.500028 -11.456004 -6.3695574 25.478758 11.090518 6.1638975 -6.188451 17.241388 13.113505 27.529005 6.718521 17.904417 -2.8919497 11.610872 -19.311789 12.152364 -0.2349469 12.816826 15.325905	N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine(2-) is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine.
124087	2.4046593 7.6359797 -4.9505286 -1.7445818 -1.3945551 -3.4477215 -9.6390705 0.8169452 -3.0829902 1.3359674 5.404879 -5.338337 1.3428226 10.622782 2.240112 1.9067048 5.543731 2.7462301 -6.697109 5.852212 -7.6113214 -0.23323515 -2.3086925 -5.283051 -0.77954245 0.70380086 -3.4546022 9.62098 -1.2771525 -2.0595539 0.08898768 0.48363644 5.6366715 4.297983 2.3157785 3.012043 2.5480545 0.98153394 0.20572478 -1.4758978 -4.4555974 -0.035510585 4.492549 -5.1600914 0.64329916 -4.2095914 7.796894 -6.9358964 -1.712011 1.1991234 3.6429691 -0.9517834 3.3802834 2.6145637 -2.2157025 3.031747 -2.7805123 -2.4446595 -5.173112 0.49896672 -1.4349973 0.20016527 -2.9653907 1.766879 -0.21315405 0.9710234 -1.1345916 3.2904246 -2.4325063 1.8159804 0.5200621 5.2282276 0.7378744 -4.718474 2.2321668 -2.3307395 -2.3765366 8.864713 10.515385 7.990123 1.8044189 -4.1285844 0.7650763 3.214156 0.70261884 -2.8448682 1.8477193 -4.203529 13.780105 -6.356053 -0.046014875 -7.188535 -3.8554788 0.12110165 -1.3667979 5.240282 -4.5024304 -0.32640517 -6.6808157 0.26043248 -0.84739757 -9.484879 -7.307125 -3.6147037 6.7114177 0.5173814 -2.1225274 -4.477665 -1.8294576 4.841594 -2.8165517 -3.8549762 -0.7862175 -2.6793509 8.477123 -5.2523007 1.7886384 0.7617196 3.492241 6.4101624 1.4835103 -1.5133562 -6.545954 -1.676942 10.536909 -7.243414 8.32673 4.676832 0.83324414 5.168872 5.3818083 1.098511 -11.540885 2.2340047 10.515606 5.109783 1.0831585 -1.7958603 2.3001714 7.529335 -3.3967888 -0.6772007 0.61700934 6.150306 2.3397365 -4.990923 -4.7411404 2.5945115 -5.1944785 1.9688032 3.994453 -4.858771 -10.5532 0.49034113 -1.1932055 -3.8428442 5.67391 -0.4230104 -0.6954286 -6.807393 -0.06252791 -0.83106995 -9.301375 -2.5594945 0.107555136 -5.647002 7.834505 2.0544717 0.5967956 -2.6192284 -4.8947134 -3.2152689 5.4074144 -2.562783 2.0319626 -3.7688344 -2.5115738 0.2331987 -2.8414934 3.8705137 6.5456038 0.8654021 -4.1486626 -2.1642728 6.7794733 -1.6096246 -5.0092583 4.2072473 -4.077086 0.36709183 9.607271 0.084785655 2.536652 -3.9562423 -6.7557235 -2.3348465 3.677942 -3.0503237 -1.5426651 -1.1931326 6.8650246 -8.290186 4.772597 2.2139716 2.7880735 6.002673 0.05428683 -2.8702264 3.1916835 3.6964722 -0.90803915 7.40189 3.1460495 3.3751874 7.881864 1.8768574 0.14097644 -0.88168097 -4.1925497 -0.14322631 6.8877563 -11.17888 -6.116904 -4.0513105 -4.553547 -1.8683227 7.1098824 -6.8920207 2.4026487 -4.96242 0.90395415 5.1437206 6.6041975 -3.23195 -0.40973663 2.585961 -0.7972589 2.5373769 2.53987 -0.94546866 -1.6768211 -11.330142 -7.3962417 3.3948333 -4.692968 -2.912629 7.75436 3.15423 -3.5521657 -0.21825427 2.2036855 5.9364815 6.7071486 -2.1920102 -5.507277 0.9313733 6.400214 -5.193442 2.2550998 -6.593231 -5.7069964 -0.38901758 -6.038872 5.241611 -12.677956 -4.3910136 -2.858466 0.14097656 2.4925077 5.457496 1.5638155 -0.85993713 -0.28817704 10.868645 10.335764 -8.034708 2.4993038 2.7850876 -5.2324114 -4.322469 -10.776396 -8.460773 -5.6710005 6.200963 2.1922038 -6.5188594 0.08907563 -1.9237335 5.019127 -1.0464869 -0.16265285 1.1407654 6.146683 -2.3098652 2.1198928 -5.4014096 2.6990657 0.15520954 -1.2196988 4.2641587	Desloratadine is loratadine in which the ethoxycarbonyl group attached to the piperidine ring is replaced by hydrogen. The major metabolite of loratidine, desloratadine is an antihistamine which is used for the symptomatic relief of allergic conditions including rhinitis and chronic urticaria. It does not readily enter the central nervous system, so does not cause drowsiness. It has a role as a H1-receptor antagonist, an anti-allergic agent and a cholinergic antagonist.
23582429	4.2757244 12.93966 5.42614 -16.901247 4.482161 -19.22445 -6.4028196 13.221844 -9.460884 8.609225 11.408993 -22.530298 -1.8514469 -2.8266287 -2.1675925 -9.344064 -2.6203363 8.85521 -30.38511 3.4436412 -15.615103 -15.094806 -4.04436 -31.673819 -9.280852 21.185547 3.8572464 19.634644 -12.075348 -14.767644 4.3746586 -12.380291 -0.68962514 17.082848 22.664927 13.23386 -14.043299 33.361145 -6.2728705 16.259539 -10.042742 -20.233505 -1.8353708 -2.4975915 -23.557928 -0.4668013 -7.374854 11.0358095 -2.4134529 23.036484 18.160479 8.052104 16.035118 12.0206175 15.339536 -16.285599 3.4306846 1.4775163 1.6329947 -8.286311 -2.9154258 -27.43255 4.3203316 29.04176 12.250119 0.39073098 -0.21853894 -0.053049088 3.8780217 -9.424443 -0.026907131 -1.5739723 -13.085826 14.858845 -5.0406327 -0.8396855 -6.991273 16.17078 1.1670128 3.1892738 -19.328318 -7.7319264 0.3902672 17.355589 7.5493383 -3.3867042 11.996365 6.4169445 29.493746 -13.257939 6.50816 13.021708 12.242602 -1.7792932 3.4176178 -2.483218 4.524272 1.760817 9.614061 16.361153 16.384172 10.929665 -16.167774 -2.5496447 -13.471159 12.613281 2.3773406 8.870128 8.847696 20.881405 -14.207809 14.095632 -16.192194 -5.041569 9.224083 -7.6795855 -6.3467517 11.281845 17.236763 25.191675 28.626162 10.700112 -21.247986 -1.1552782 10.874833 -37.61887 21.000502 27.286976 -3.2205389 15.485 25.805206 -12.612196 -12.117328 14.400696 22.687757 -7.171551 12.123386 4.9655914 34.65144 0.7249775 -16.996815 3.3680687 4.638974 13.574273 31.731228 -34.576794 -14.63818 28.78573 -22.215979 3.4057074 10.156027 -0.31716686 -18.728739 9.623582 -12.068772 9.224445 18.89637 26.05654 38.051884 -3.5002778 -26.633286 5.9793744 -14.905817 -17.565693 18.819035 3.484255 23.531336 22.24075 -11.66196 15.878016 8.813217 25.14704 -0.8313235 -0.2123691 -8.141024 -0.8023217 34.24884 16.405962 -29.34234 -30.894524 -2.0215034 3.7332492 -15.59387 4.3158216 16.82407 8.749244 -2.2900455 -3.8526042 14.553757 20.980543 8.465413 29.494324 -6.830922 -0.6570011 -0.56670845 7.820405 2.2932742 15.9906 13.084022 3.4553702 -12.595957 -1.4767535 9.521153 10.911554 6.96421 -19.040436 0.18059051 -0.13364637 1.2904719 2.452503 -5.646597 -2.711545 10.170226 -21.16223 -1.5113986 1.5405858 -17.349157 -2.9732094 20.023851 -11.956329 -8.122968 10.762595 -9.864781 13.137342 -40.59012 1.5137523 -15.915133 1.0522513 -14.757281 20.447744 -1.0797169 4.005012 -11.491084 -7.0814185 1.6220076 -1.2653666 27.326166 1.3470627 -14.390951 -0.35404444 -4.814771 -9.888532 7.1261606 -7.159459 12.629512 10.87765 4.5410776 -9.906903 -10.82727 16.352045 15.7912 -0.7563718 -4.693423 10.239794 6.1276298 -4.0816603 14.096002 -20.801798 -19.697828 -7.639673 0.85959786 -14.394678 -1.3798587 -9.797329 12.551184 -0.99128056 6.714709 -13.437653 21.73993 -7.3963265 -11.24316 -9.295049 0.35723338 4.438 7.3144073 30.271729 -9.551156 -11.219683 18.669554 -7.6899548 -11.958555 -2.8548872 -5.4226017 -4.3965163 24.017382 6.6182303 -1.1476722 -1.4737849 19.595524 15.342242 18.811213 3.122289 19.486645 -2.1533513 7.236192 -22.067968 12.311254 -2.1684275 12.647993 12.890126	GCK127 is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
135823198	-1.2041177 9.1371 -3.2205257 -5.09301 -1.4407655 -10.041175 -5.852479 7.8214164 -3.2410114 3.3104808 8.122573 -9.557825 0.63790506 5.8112288 -1.2583026 -4.8875537 2.8312693 2.0018456 -12.471446 5.321502 -10.527655 -6.1808276 -7.3084645 -9.740148 -3.6931288 1.417501 3.30301 7.5423746 -3.0032227 -8.655823 -1.1518258 -6.370532 4.7717395 10.008862 5.991801 8.047774 1.4656439 4.7051806 0.6477514 4.5701075 -1.3261418 -0.06287104 -1.2778947 -3.1487982 -6.9207582 0.3644715 5.488489 0.052891344 -2.6090183 4.509548 9.974452 -0.38170758 4.5607967 7.707005 1.9933963 -3.5805483 1.499357 -5.2022514 -6.9278827 -0.7064408 1.1041923 1.1568335 2.628513 2.9045413 -5.5475082 3.119242 3.414042 5.3457417 0.6768607 -0.6597084 3.3464127 4.416172 -9.047483 -2.5317073 -5.6394463 -1.0628613 -6.817649 4.551346 7.734982 9.450082 -4.478279 -11.061439 -0.13887756 6.433147 0.53902304 -3.671525 0.9422967 4.2472987 6.497408 -3.3458521 -3.4169292 -1.0873075 -0.5720353 3.9854765 -4.334697 4.366986 1.23824 -4.848526 -6.50989 1.4163182 0.11557545 -3.015 -10.443528 -4.276192 3.6209238 -2.0923734 1.4865121 -3.6405592 -0.4363001 7.352849 -6.9403143 -5.464615 -7.0496473 -1.8947682 10.266618 -5.424103 5.763098 2.9591196 4.531489 9.6015835 5.955508 -3.7665904 -10.228196 -4.198356 9.589209 -7.4759336 14.901926 8.994971 -0.5463753 6.2630157 10.755218 -0.30947742 -13.254043 7.15191 11.926293 0.84599465 0.4404873 -4.502879 12.100446 8.157812 0.6483415 -6.466256 2.940217 11.724031 10.819228 -5.7190075 -3.7538967 9.803417 -8.4753 0.21929526 7.232537 0.23040572 -16.52052 -0.70003605 -1.0725951 -3.5952601 12.068223 1.1323676 4.9895024 -8.112963 -8.501597 0.0033304393 -10.368562 -6.496043 6.570316 -11.982849 12.6961155 7.6906133 -6.8876357 -2.6746178 -2.9853795 -2.0789495 7.7555985 -3.5594926 4.2510734 -3.8965945 7.487678 5.745335 -3.242573 -3.1353254 8.597984 -2.825626 -3.8536828 1.444089 8.0026655 -3.0503783 -5.312728 3.9933825 3.0373282 1.923156 14.181815 4.251319 -0.46680164 -3.6686494 -9.923564 2.2328994 3.5107868 0.66830206 0.56074095 -2.820912 -2.246378 -10.032123 4.4603176 8.018091 1.0101482 3.2151442 5.3393507 -1.3762832 8.328014 4.7779536 -0.46340793 8.110782 4.5504227 2.6559477 9.794549 2.4745026 -2.6238708 0.36238432 -2.3703651 -0.840142 3.620205 -10.212766 -10.968841 -0.7435603 -12.819959 -1.4656277 4.974999 -6.3369117 -3.1937635 -1.6718553 -4.4511333 6.202955 -4.391806 -3.0645175 0.9432555 1.8762571 4.4319563 -0.646668 4.13943 0.91671884 5.776563 -8.141023 -6.2680793 -2.5904481 0.57286125 -4.828937 5.126159 3.2019887 -4.0976167 5.4613338 11.38142 5.8113155 4.8784795 5.646071 -6.8039527 1.2179918 8.71373 -9.635093 1.7669331 -6.847709 0.13845816 -6.991545 -6.288935 3.2689896 -7.865264 1.8000741 0.7800509 3.2075944 7.5439143 1.3867866 0.11861056 1.9634861 5.0798254 8.841674 11.313985 -4.668208 6.198494 2.430668 -2.34102 -1.7291956 -10.360021 -5.677508 -4.4670415 4.4315 7.954701 -4.2608047 0.31949964 -0.5095907 5.9200583 -3.7015016 8.570685 -1.5703758 10.919048 -5.5472016 -0.90252614 -7.379695 0.8753219 -0.072624326 3.7336454 4.3304644	5-formyltetrahydrofolate(2-) is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 5-formyltetrahydrofolic acid. It is a conjugate base of a 5-formyltetrahydrofolic acid.
12049689	-2.4261942 4.741238 -0.7931057 -6.0774 2.7133393 -6.906765 -5.5523653 3.8587935 -7.0682383 1.9475485 6.756756 -8.4441185 2.4478004 6.5032682 4.373641 -1.3095273 -0.023688689 0.78388333 -9.389017 3.7808342 -6.414363 -5.0364776 -0.6219331 -8.832863 0.44602448 1.3287015 0.9849461 7.95846 -3.7527668 -3.683298 -0.111646265 -3.1492872 1.2395787 3.337098 0.7707778 5.4838433 1.5999533 2.6038854 -2.2218232 1.0889363 -3.2906263 -0.35795587 1.3538082 -4.7549 -2.7962453 -3.0154488 7.270006 -2.1122825 -0.8729643 7.6979337 6.340878 2.8712842 1.7262766 1.8960162 -1.5733539 -0.6462972 -1.5016973 -3.0120385 -2.366701 -0.6799693 -3.8179574 -2.6966803 1.5419058 2.756916 0.7048289 1.1700172 0.24781173 -1.0653087 -1.6974319 2.6635578 1.1239336 3.6767883 -1.9446956 3.0144541 -3.308291 -1.7692654 -4.2193317 6.7556367 5.513203 7.15441 -0.3275752 -2.7011118 0.99630505 -0.43228346 -0.07531688 -3.2106032 2.9007056 -1.2916884 9.997146 -1.7769691 -1.2722671 -6.3579516 -0.47651485 1.0785241 1.6362303 2.4839554 -0.64704937 0.9797836 -7.127961 1.795573 0.7947054 -3.1726644 -6.7107635 -4.3287086 4.3437576 1.15288 -1.8655505 -2.8180237 1.3297411 1.4944403 -4.714546 -6.334523 -6.094206 -1.0906332 6.4441214 -4.575353 4.610816 1.0198057 -0.08430487 6.3123612 1.5492575 0.7381329 -6.2706413 -1.2581115 6.8820324 -6.9563394 3.9442332 8.412123 -1.5697653 0.79190516 6.558909 0.51757437 -7.0499606 0.85521966 5.3762403 1.580102 -4.335263 -3.4498527 5.5677657 1.5666741 -3.8385756 -0.8257261 -0.21434033 4.404684 9.939951 -9.757617 -0.63787806 1.8551183 -7.7243037 2.8071785 8.000962 -4.510738 -11.942685 3.5607955 -2.6712027 0.9376414 4.599109 2.2230253 1.1121157 -7.250409 -1.6311826 -0.72902465 -2.1663673 -5.684963 6.7284694 -1.1559209 9.944122 3.9009137 -1.2811158 -3.6130137 -1.437194 1.8858842 5.203226 -1.2379308 1.0713118 -3.818683 6.4910016 0.49711087 -9.233758 -3.599753 7.3337345 -1.411631 -7.090308 -0.25426194 5.4098845 1.6300273 -4.59614 1.9806929 -0.62007046 3.1801264 6.5505085 0.85163337 -1.4550695 -2.8698258 -5.09476 -0.66955614 3.3167164 1.1727817 0.49241287 -1.6168964 -0.035043746 -8.585782 2.9516118 3.0220344 0.9354538 -2.2661626 -0.76027334 -1.0930314 5.964783 2.3671029 -0.08349246 5.017013 1.3717239 -0.30998263 1.8495617 2.3230867 -4.172218 3.7026384 0.6599454 -4.054889 2.281536 -7.3555374 -6.158939 -1.4927452 -9.741915 1.1867094 4.931174 -0.6117322 -1.973069 -0.5485462 1.8274755 8.465096 0.06265263 -3.5410342 -0.6033403 -0.44348025 -0.4185428 1.1967454 0.99628776 -1.308247 0.43193707 -1.9836135 -0.49097177 -1.693508 2.8371332 -1.9542786 0.12256542 -1.3190981 -4.2142563 3.9205008 2.4540899 6.902403 2.6847503 1.8150504 -5.1966314 -1.7018439 4.250365 -4.3450656 -0.36965373 -3.9126034 -0.05147721 -3.1494195 -4.611363 2.6544623 -4.3900065 0.8094238 0.9841175 1.1057012 3.1826787 3.1560056 1.5086777 -2.4829333 -2.1688933 5.9698005 11.177095 -2.8487425 2.9891777 4.24326 1.771422 0.22295904 -7.180899 -7.5048494 -4.4861784 6.716233 7.3132195 -2.3568945 3.0772433 0.7260057 6.985944 -0.036096744 2.77847 1.4380387 6.813865 -4.335017 -0.17229013 -6.9369164 1.6720726 -0.79077333 1.7581049 3.7861679	4-[(1S)-1-hydroxy-2-{[(2R)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is an enantiomer of a 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
12621609	0.3763275 4.211286 -2.2216315 -3.8760293 1.2815061 -5.421581 -3.225217 3.1546779 -2.2647233 1.4968911 3.8357093 -6.7912326 0.77283645 5.8388877 2.3152697 -1.3541881 0.43189305 0.28054672 -7.5733123 3.2182994 -4.7183027 -4.009729 -2.0132887 -4.080195 -1.3545549 1.5166631 -0.6596012 2.994635 -2.1380389 -3.4266727 0.06612566 0.5076227 3.0048234 2.9288242 1.1878017 2.5756652 -0.19572571 2.0255485 1.2306856 0.9644251 -2.2597742 0.08779036 -0.58276254 -2.0662556 -2.7789087 0.021919176 4.4308686 -1.9350429 -0.3348933 2.6109397 3.4423885 0.699798 1.2165577 3.2418103 0.56232417 0.6367322 -1.0697381 -1.9213363 -1.5067886 -2.6614761 -2.4245067 -3.3668556 2.1963031 3.399901 -3.3405836 1.382393 0.84057564 1.5340798 -1.2975423 2.394348 2.0270972 2.0854893 -3.641214 -1.4640983 -3.1060193 -1.5072117 -4.3083205 3.8279252 4.0268145 4.9097958 -0.76527834 -2.9158704 0.9759446 2.3289652 1.0592849 0.3575626 0.5531957 1.3841339 5.7922263 -2.2576456 -2.6790128 -3.5585508 -1.4513345 0.81248397 -0.07678728 1.2515502 0.9275789 -0.28712118 -4.1216993 0.8838525 1.9053533 -3.6534648 -4.071815 -2.142261 2.2121246 -1.1944286 0.09854226 -0.894495 0.59566844 1.4056264 -2.4619827 -2.2711182 -4.416249 -1.5479418 2.5256138 -1.7620572 3.2363977 1.0103056 2.1700313 5.0141253 3.2796748 -1.9599655 -5.785189 -0.4317972 4.8098416 -4.160063 6.485195 4.5037155 -0.96825284 0.34924966 3.820757 0.843975 -5.544938 1.6631213 7.4732018 1.2883787 -1.6789515 -2.681391 5.299597 2.8481312 -2.1844847 0.09122079 0.8552155 3.9399004 7.513733 -6.5076323 -2.5962746 3.2569308 -6.1504164 1.4948146 5.5233984 -2.147164 -7.4587054 1.3607512 -2.160008 0.7200815 5.0944757 3.124346 1.3218793 -4.885381 -1.0602554 0.43451554 -3.8217435 -3.376837 3.0915046 -5.09695 8.880077 2.6230206 0.7698529 -2.051782 -1.6889839 0.2183409 5.4739122 -1.4386318 1.4014999 -1.8799306 5.950173 0.7969935 -3.6991134 -1.7829543 4.2055497 -1.9240662 -4.554227 -3.0230508 5.53562 0.96269447 -3.8006787 1.3034445 0.30490184 0.073731124 8.041374 0.8051707 1.6454742 -2.853711 -3.824829 -0.8384574 -0.15266213 -0.5320717 -0.28820723 -3.1907039 -0.16592559 -4.7785006 1.8740745 1.5674269 -0.6527634 0.17506298 0.8782673 -2.1554306 4.987998 2.0366204 0.8852324 4.60172 1.5558925 3.0679083 3.1126983 2.5820973 -2.2496426 2.6656747 0.89582044 -1.8218597 1.0048829 -5.049647 -4.197904 -0.15674263 -6.4211903 -0.6508412 2.3273182 -2.1703937 -1.3519096 -2.2669737 1.1143064 6.046995 -0.08778235 -3.0627356 -0.73990583 0.950273 -0.33996907 0.14744428 1.8331486 -0.8216719 1.626791 -4.263466 -2.0298998 0.44878894 0.99706614 -1.7650849 0.89558166 -0.8137227 -2.184243 1.0039234 2.8173018 4.8222632 1.1239522 0.8020675 -3.4763827 0.7815578 3.0051613 -3.5176556 1.2601951 -4.0668983 -0.58224785 -4.078416 -3.3556683 2.9652407 -2.3818312 0.18116209 1.7172738 1.3019956 1.4901787 2.1326535 -0.35786122 0.53149927 1.7948883 5.4900093 6.7317624 -3.258523 2.057636 2.6919322 -1.5316508 -0.86950016 -4.316572 -3.6844835 -1.176043 3.4827497 4.4517865 -3.261491 2.751675 0.3221979 2.5484014 -1.2091402 4.3033266 -0.39717364 2.9608183 -2.3078573 -0.3016563 -4.1417623 0.93169826 1.1907269 1.0088667 1.0940493	6-(2-amino-2-carboxyethyl)-4-hydroxybenzothiazole is a member of the class of benzothiazoles bearing hydroxy and 2-amino-2-carboxyethyl substituents at positions 4 and 6 respectively. It has a role as a human metabolite. It is a member of benzothiazoles, a member of phenols and a non-proteinogenic alpha-amino acid.
6432654	-0.18101366 0.016123518 -0.37082106 0.62494993 -0.9367901 0.84011805 0.71101826 -0.26219663 -0.20346475 0.22823577 0.32630184 -0.00059245154 0.81139255 -0.40181354 0.46452063 -0.5251054 -0.06287574 -0.43295655 -0.46179926 0.53084457 -0.2401987 0.34443405 -0.37903687 -0.066182725 -0.6635735 0.12517601 -0.56834275 0.087742135 0.2022651 -0.77423763 -0.50917643 -0.08605367 0.41010642 0.5322879 0.5349983 -0.65723455 0.04461661 0.008694679 1.0205429 -0.15132567 -0.33402523 -0.26518154 0.23514971 -0.08143228 -0.33066317 -0.08823669 0.5088896 -0.5756056 -0.67499435 -0.462484 0.60762 -0.3363904 0.12410148 0.23562852 0.4607849 0.5754718 -0.3721338 -0.26183224 -0.12575364 -0.16482198 -0.005494695 0.115995064 -0.19136456 0.6485883 -0.35976732 0.52637935 -0.007955283 0.0019501671 0.050846428 -0.15313661 -0.2143307 0.75241625 -0.50766194 -0.29227948 -0.3002053 0.27389762 -0.30156118 0.20195615 -0.014011666 0.45531 -0.06430615 0.19725019 0.0036940873 0.8598145 -0.17257285 -0.39400858 0.03170833 -0.6283485 0.41246265 -0.046477318 -0.05325959 -0.52125967 0.07770028 -0.22888967 -0.23172146 0.03871256 0.58623517 -0.6457237 -0.26403445 0.11037732 0.80763817 -0.16520147 -0.16949536 0.09570269 0.34834158 -0.07072914 0.65432274 0.088069625 -0.35323697 0.49392682 0.19402906 0.64789486 0.12371905 -0.17287843 -0.30680984 0.47484007 -0.07533988 -0.49510905 0.24916103 0.18188117 -0.5935033 -0.18459727 -0.18675978 0.30168033 -0.3964956 -0.3381611 0.08602616 0.16981941 0.16535793 0.10584392 0.3174038 -0.79321396 -0.38464344 -0.15124391 0.11869882 -0.3242513 0.34468594 -0.3928672 0.30597886 -0.11850912 0.035964295 0.8160999 0.5219739 0.26076415 0.53664416 0.027140476 -0.7365129 0.5699778 -0.055261344 0.1115351 0.0618487 -0.19268845 -0.16996223 0.30202597 -0.23421511 0.3601194 0.1152959 0.38859713 -0.5492183 -0.19179976 0.38990232 0.08130314 0.05080779 0.8010502 -0.03921853 -0.86081135 0.71144927 0.44158667 -0.13000552 0.26150763 -0.5960529 -0.30713922 -0.06901975 0.060029566 0.46140394 -0.16700819 0.06234505 -0.34932682 0.2230347 -0.17232949 -0.12081821 0.059552904 0.036925044 -0.43395317 -0.029060334 0.31527126 -1.1361756 0.29338092 0.26654392 0.09118436 0.7298682 0.7061879 -0.04008042 -0.1067237 0.408687 0.21204497 0.8157055 -0.14588115 0.77873254 0.107164904 0.48591453 -0.18131353 0.7098496 0.27604878 0.19225797 -0.43952674 -0.19336519 -0.44487125 -0.18456824 0.40037832 -0.13008724 0.7778485 0.49791992 -0.3143468 1.144917 0.21387985 -0.46412897 0.9785599 0.5177373 1.0046299 0.9454299 -0.92298543 0.4500001 -0.11446968 -0.8473253 -0.012204051 -0.3250751 -0.71144545 0.25547013 0.53449917 0.33370233 0.9041775 0.3107013 0.14133272 0.242549 0.0022412688 -0.49991545 0.586676 -0.036701202 0.09436545 0.37988666 -1.0609756 -0.48441124 0.20535074 -0.89165914 -0.34856573 0.36985865 -0.19853444 -0.9639431 -0.3373886 -0.023978725 -0.039800197 1.1914182 0.9111805 0.36203593 0.63819134 0.04986404 -0.47335368 -0.09062398 -0.4109458 -0.35577375 0.2708819 -0.5755917 -0.31364673 -0.1290071 -0.53487235 0.28528357 -0.24003887 0.67177284 -0.19375885 -0.67173845 0.17580357 0.07396469 0.48572454 0.30607924 -0.8439105 0.33978242 1.0062032 0.065601744 -0.6400329 0.013160586 -0.5390688 -0.7839347 0.32843044 0.64641374 -0.50373685 -0.8545469 0.62783873 -0.15789688 0.30219424 0.37321085 -0.2751524 0.10790483 -0.19157219 0.6777234 0.28154555 0.19635388 0.25896528 0.24747364 -0.32875356	Hydrogen isocyanide is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.
60131295	-1.642107 6.00665 -3.843359 -0.48217213 0.5284908 -4.325741 -7.4789042 2.573542 -2.954485 0.8851946 3.3664217 -6.589459 1.5590972 11.701463 2.8753812 -0.8316967 4.579649 2.383291 -7.995443 5.2093935 -7.34849 -2.2567742 -1.5185012 -6.967912 -0.7007128 0.2796839 -1.1282411 6.7448006 -2.8049345 -1.6149274 -1.4748298 -0.8956715 5.0259705 3.8093576 1.5644543 4.192169 2.7435093 1.2397537 -1.3416847 -1.6311615 -0.8034224 0.35895288 0.9438879 -6.2032638 0.276262 -3.0594888 8.088195 -3.8119655 0.7724792 2.889856 5.6290097 -0.9750941 3.8882263 4.308897 -2.6963277 -0.94882405 -2.6829925 -6.0155096 -5.404617 0.08513967 -3.095337 1.2153078 -1.7999865 1.7513707 -0.14717308 2.5045476 -1.2575641 2.3189335 -0.780886 2.8057852 1.0786021 3.4823716 -0.9891278 -2.7830377 -1.1283208 -3.14753 -3.097688 8.209258 10.480654 8.336893 3.078295 -3.7225115 1.8821285 1.5347984 -0.6396203 -2.9817061 2.412226 -2.463833 10.671343 -3.9895482 -2.5426922 -6.4942117 -0.97908854 -1.3043181 0.31124127 4.333728 -0.85256666 -1.1663897 -5.811179 1.1796969 -1.2018973 -7.5037646 -7.962132 -3.5282676 6.4921927 1.3149877 1.040359 -3.4425843 -0.41191915 3.3383622 -3.6220825 -4.506159 -2.892823 -1.6283841 8.813021 -5.69598 3.3171353 -0.9983063 3.235491 7.275478 3.8695254 -1.7911137 -8.73509 -2.0722697 9.109456 -7.249077 8.288483 5.5423403 0.21202607 3.723021 7.6350274 -0.13778362 -10.10578 1.6811812 10.948311 4.435087 -0.31869522 -4.08526 2.698004 7.4571514 -3.7530673 -1.9071398 0.4907967 7.1738367 6.947734 -5.4458156 -1.187923 1.3595778 -6.678875 2.9089174 5.757751 -3.6622322 -16.17216 0.64852655 -2.2117367 -2.6700132 8.029175 0.979962 -0.75619525 -7.5327334 -0.5207866 1.1352671 -5.823548 -4.272983 5.675277 -5.251133 7.7996054 2.1478152 -1.1001731 -3.3810654 -4.293664 -1.0794207 7.3160334 -3.7900448 3.9125223 -4.0755396 2.1883848 1.024922 -2.9666948 1.7324557 8.222602 -0.43711764 -4.4649696 -3.8973098 7.684927 -4.273976 -7.4184575 4.3708854 1.1387184 1.0260704 9.317892 1.1529291 -0.44193834 -2.325933 -7.041385 -1.9594564 3.8514812 -2.516574 -2.2806818 -1.0294783 3.5307965 -9.458972 3.9084594 1.9311513 0.0018988103 3.9714003 -1.2296324 -2.7074935 5.904868 3.550224 -1.6791396 9.650079 2.9582183 1.259858 8.668896 0.96511877 -0.91068 2.5919628 -3.7740407 -2.9842336 4.0393915 -10.919932 -7.141642 -4.4197106 -8.039933 -1.193084 7.3101554 -5.35776 2.1639113 -4.9508605 0.05848019 7.736173 4.6343064 -3.421769 -0.887334 -0.6162102 -0.36995813 2.1636574 4.001527 0.10976806 2.1453812 -8.913217 -4.879456 1.7863635 -0.5130621 -4.5164857 5.6190567 2.632901 -4.072795 2.8645077 4.128342 6.361145 6.3445787 0.865162 -6.0482383 -0.7034844 5.6580563 -7.882229 3.0812256 -6.922756 -1.9159709 -2.5249848 -8.176281 3.1801677 -11.940154 -0.66454446 -0.9501561 -0.2928072 2.7293634 4.8528066 4.1799846 -1.7051494 -0.9993742 10.125858 11.715773 -6.4227266 4.7181315 4.8838577 -0.88554484 -3.5911279 -10.350601 -8.9222555 -7.6865883 7.792108 5.5331535 -6.142552 0.40762976 -0.46660465 7.390515 0.052641124 0.89736086 1.0319762 9.405958 -4.7607393 1.727253 -5.0908732 1.5926892 0.20586051 1.7527475 4.210668	Rucaparib(1+) is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.
2724092	-3.824422 4.0288773 -8.777843 -2.0155346 0.0002757907 -10.2187605 -10.632739 3.5110023 -3.1459713 4.05888 12.302865 -13.19425 -0.95754313 11.267845 7.4040203 -3.9626896 2.2190118 -0.56075263 -20.508842 6.604967 -11.402741 -4.2206635 2.326819 -6.0851564 0.25172812 -3.429639 -1.6456896 8.208179 -7.0509706 -8.257211 -6.447363 -3.0321932 5.289887 9.829411 -2.184396 9.208337 0.035141535 3.3408124 0.39419597 -0.7417342 -3.1008234 -0.70433897 0.74213195 -3.30985 -3.9537942 -0.8764964 14.544627 -9.824249 -5.686532 5.2934675 8.940466 2.524424 9.125023 7.6304235 -0.03673464 4.698623 -11.275509 -4.054469 -9.144543 -2.929606 5.480719 1.2052469 -0.73247063 -1.099866 -6.850836 3.5212114 3.4569511 7.713128 -2.4768686 4.1342354 6.1581826 -0.082524985 -2.4569318 -2.2256145 -5.3662415 -5.8914647 -6.685283 8.1788025 17.670227 15.129619 5.0883594 -9.616679 -2.853647 4.157028 -3.6766276 -2.1566956 -3.4798 4.3172026 11.288982 -1.5130409 -0.8753194 -6.728168 -5.66492 2.7797852 -0.52827615 7.470515 7.697492 -2.916383 -8.160031 4.827761 -5.960162 -3.333446 -11.708641 0.63738215 6.2982388 -2.0752745 0.006330587 -5.4517016 3.114046 3.6290665 -13.797005 -1.1089941 -2.6252847 -7.057406 7.7763915 -0.2930382 5.732905 0.7868092 -3.2294908 11.554494 7.2761464 -7.840892 -9.41622 -8.859129 9.319943 -3.58906 9.192953 4.0055184 2.9268095 6.1299 5.7953753 -3.7210088 -8.001436 4.834071 6.5070868 0.4779608 4.5485163 -9.895062 3.3076856 8.085934 -5.8827353 -2.4633472 0.14772514 0.5671245 16.875233 -4.2256866 -8.1333685 7.882563 -6.345178 -3.245401 12.200948 -9.288605 -10.272092 -3.8873749 -0.566669 -1.2770537 8.364689 -1.7397821 -2.8970954 -4.117341 1.3382955 -0.5903476 -11.897781 1.6242893 8.24389 -8.969394 14.185608 4.8989534 -7.706138 -5.7481093 3.1009016 0.3191549 11.127463 -3.1872537 4.8667603 -1.5614957 10.095109 2.308144 -4.7583447 0.12947924 7.116301 6.408547 -5.824963 -4.703805 4.2067447 2.610857 -9.451595 8.181125 0.8704256 -1.4375042 14.157273 4.684781 3.3307853 0.5249914 -10.015998 -5.3160067 5.7569866 -3.4060333 -3.387305 -4.849436 0.5285873 -19.740206 7.4175434 6.705734 2.6291964 5.5771723 -0.1969746 -3.44556 11.829025 6.411757 -8.746277 13.616913 3.5596137 7.18565 8.674069 0.89658886 -0.18057257 3.0392096 -7.0336027 -2.8504918 1.3652406 -16.829226 -9.108557 -3.0849607 -6.458488 -4.194789 11.394955 -8.568313 6.9948483 -6.078712 5.5942297 16.40698 2.5519779 1.6151035 -3.2932107 0.6032094 -1.4691397 0.9769653 -0.4375494 0.3798148 3.3127267 -14.081864 -5.6165223 3.5659425 -4.141653 -1.225251 13.2966385 -0.8164235 -5.8263783 2.7788713 0.778872 10.10216 8.762668 -1.0691798 -11.999419 -1.5592976 3.5369215 -4.319712 3.801681 -7.902943 3.6594918 -5.5720596 -3.037425 7.6927357 -10.592382 -3.048166 -4.080883 5.4027395 0.5730155 8.994275 4.797685 -5.371693 1.9344172 18.743437 16.250515 -8.969948 7.370967 7.659915 2.4763877 -3.0148435 -13.364021 -11.5891285 -8.827314 10.2212 13.315571 -7.1463118 9.215842 -1.6193905 7.3962154 0.3539002 7.5260262 -0.81364053 11.18831 -7.5148244 4.139301 -3.2790442 0.41969562 7.5857387 6.984205 2.9846103	Lissamine fast yellow is an organic sodium salt that is the disodium salt of 2,5-dichloro-4-{5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl}benzene-1-sulfonic acid. It is used as the erythrocyte stain in Garvey's method for elastic, fibrin and collagen as well as a substitute for martius yellow in Lendrum's MSB. It has a role as a histological dye, a food colouring and an allergen. It contains a lissamine fast yellow(2-).
74578	-0.28329474 -0.32616416 -1.3111876 -0.4133247 -2.3305194 0.43995538 0.88085234 -1.9541825 -1.2895501 0.43262333 0.9451102 -1.4912119 1.012325 2.7909322 -0.11863693 -1.438311 -0.022104591 -0.5456925 -3.6261241 2.3474517 -1.7631071 -0.3186522 -0.21277271 -0.44570363 -3.427719 -0.8471292 -1.9625622 2.3083339 0.06092085 -2.7330785 0.50898457 -0.010299742 -1.0419106 3.9110427 3.3791199 0.15872419 0.31617272 2.1183558 -0.16726284 -0.29723114 0.20969367 0.7210336 -0.97813034 -1.9680538 -2.5207975 -1.2296141 1.8829076 -1.4323092 0.30387956 -0.050988253 3.1209304 -0.87312263 0.8271846 0.6635562 1.2224134 1.1036768 1.1448076 -0.57772756 -1.040957 -2.2538424 0.6425749 -2.696685 1.7384748 5.2533827 -0.57407546 0.7514122 1.3548164 0.86211514 0.6509129 -1.3968109 -1.7538719 2.1991892 -4.381161 -0.51417875 -1.0827847 0.07894808 -1.6468068 1.3858962 1.0370312 1.0958897 0.07227737 0.943215 -0.666491 2.8100488 0.27842823 -1.1107583 1.5541024 0.001568906 4.0374546 -0.600371 -2.814807 -1.5761006 0.0153239 -0.35987747 -1.4417231 2.092081 1.9221424 0.87959826 1.2533417 0.8810873 2.0822315 -1.1183213 1.1701369 -0.060310476 -1.6275686 0.8961446 0.93328047 -0.59894645 -0.66303164 4.190294 -1.8804322 0.21479404 -3.754787 -1.2532676 -0.8241565 1.3289156 -0.24155313 0.8653588 -0.3941266 0.7761184 1.3787152 -0.9431442 0.088617116 1.3958519 0.24616097 -4.5830436 3.904455 2.642146 0.7624549 2.5045688 2.6732264 -2.9874175 -2.9301517 1.0151808 0.442781 -0.13357614 0.25943702 0.7742192 2.0250132 -0.88664365 -1.3950285 2.1414309 -0.40327042 -0.70509547 2.0968907 -3.5241528 -1.7179077 2.0469818 -1.6063776 -0.4971931 -1.5454911 -2.2301843 -2.0655603 2.7141533 -1.1097858 -0.93300927 -1.6929306 2.335889 1.9405762 -1.2582041 0.43275738 -0.11098433 -1.210307 -0.2761791 -0.23675019 -0.32120633 2.673716 2.9740558 -1.0022177 0.5567678 1.8403648 3.1308746 0.29503557 1.942888 0.51853085 -2.5097775 3.1456842 1.0978358 -2.148547 -1.9855357 0.76601744 0.80167925 1.0562638 -0.12613113 1.1472529 0.89072704 -3.6625743 3.0522048 0.7567073 1.5692859 3.2271552 1.741363 -0.45344827 -2.963276 2.7266328 -1.8112276 0.62029886 0.6427187 1.30032 1.0827147 -0.035401743 2.043861 0.63226026 1.2448784 -0.70953304 -0.6268319 0.36486512 -0.5541549 1.1392606 0.59514344 -0.560405 0.07351112 0.6637264 1.1221426 1.2419076 2.2438495 -1.100049 3.2099779 0.055352814 1.5352858 0.13362117 -2.2257109 -0.4094327 -1.4476893 -3.6531062 -0.32912517 0.36634034 0.07181564 0.0662508 0.6986298 3.0428195 4.1944857 -0.9967591 -2.3309038 2.5282319 1.7249157 -0.4404083 0.547391 -1.0750475 -0.62047625 1.4260972 1.2092652 0.7877902 0.6353771 -1.3642265 -0.64112675 0.8023083 -0.8238994 -2.86471 -0.9214163 -0.27188358 0.6079577 2.843845 1.0784396 -0.2558649 0.97037464 0.5244911 0.30153817 0.069358364 -0.81290877 -0.35990387 1.134793 -2.6580431 0.62291133 1.2845255 -0.006060973 0.23480278 0.11606729 0.801205 -0.19376633 -0.608317 -1.3699958 1.8973241 0.422598 2.1969287 -2.2276528 0.84542817 2.14955 -0.54760957 -1.7288257 -1.3365493 0.4499092 -2.9578218 2.6596498 1.7458401 1.3727133 -0.145484 -0.37161592 -0.8872205 0.5993962 3.0575426 0.052994616 2.5082612 -3.2173743 -0.15857583 -3.3402417 -2.5837169 2.912093 0.47750714 -0.57557225	Trimethyl(1-methylethoxy)silane is a silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It derives from a propan-2-ol.
56927676	0.37930307 5.3592844 -1.2821466 -2.7853606 -1.8617244 -7.327772 -5.1630507 2.234089 -4.758363 2.9794908 6.033607 -4.293414 3.4683948 1.4510341 2.0979226 -2.1566548 3.3492858 0.94724 -8.876685 4.342967 -2.9707885 -3.6739728 0.04728683 -7.034543 -2.041269 -0.028164625 1.7781554 7.3104835 -2.3507562 -5.9996977 -3.3948627 -1.7424905 2.8579414 4.463229 3.2463422 5.5285597 2.899264 1.4696761 2.5036297 3.1421793 -2.1478665 1.1760448 1.6957746 -2.7367628 -2.78306 0.43010196 3.5427856 -3.0219417 -3.0713189 0.36127692 5.894761 2.0203307 2.1800246 3.0258095 0.755718 0.9963268 -3.637802 -1.9700744 -1.2348603 -0.6698317 1.2591512 -0.56701803 -0.45188445 2.8882415 -3.119252 3.4543984 1.6341382 1.299928 1.4132361 -0.33606455 4.132231 3.89116 -3.4196978 -0.45236912 -2.9450612 -2.066512 -4.8470025 2.9488277 4.247715 5.7790794 -0.39469773 -3.4477885 0.26104993 2.1891923 0.16680866 -2.731038 -3.1932774 -0.26533914 4.1947412 -0.07531974 -0.0116017535 -3.3210816 1.949046 3.5831459 -0.19720896 0.77206135 -0.06968552 -2.4967146 -6.5912957 -0.6497709 1.2775052 -2.2945807 -4.913558 -3.0348454 1.0455188 1.2206562 -2.015843 -1.4798453 0.8640529 2.589007 -0.16800195 -2.7985263 -5.1125464 -3.963942 2.0344071 -2.0916364 1.5725772 4.4571266 0.6349218 4.792571 1.4115363 -3.3155363 0.2509055 -1.9023192 3.5465612 -4.110055 4.5678387 5.080893 -1.5658932 1.9942365 3.119197 -0.5471459 -7.331851 3.2643375 5.1052213 1.3678579 -1.7312205 -2.892869 5.9430447 3.3185909 0.0999406 0.80233616 0.79745954 2.7969983 6.8749547 -9.201905 -3.867224 3.4219437 -2.9671798 0.2800709 2.5974765 -3.217979 -5.9944763 1.6052768 2.4275906 -0.47119638 3.5499399 1.3038384 2.6160412 -3.7041123 -3.7084057 1.4009613 -0.40877286 -1.8428923 2.7250504 -3.449004 8.968077 5.730587 -4.3223386 -1.3735628 -1.183128 1.9058938 3.7414322 0.88233435 1.391386 -1.4003371 5.544382 0.6559071 -3.2026446 -1.2007115 5.736613 -1.5868261 -6.657918 -1.2223967 2.6169107 1.5603935 -7.819745 1.3256687 -1.4976951 -0.095176816 7.141455 1.941339 2.071484 -2.331152 -1.5388023 1.456898 6.9029145 -1.028468 1.4175277 -0.6649253 -0.35270754 -4.116437 1.2118884 2.615548 -0.43667367 -0.77118564 2.4328613 -2.7809038 5.4020715 0.9590746 -1.1311147 5.7480907 3.8355246 -1.1325921 6.8444705 -0.54806113 -2.8207643 -1.8764569 2.2647476 -0.64849585 2.3427618 -0.85110265 -6.0887175 0.4593063 -5.5512776 2.6730247 0.8782817 -0.32894152 0.8393646 0.6158154 2.4667745 6.1981277 0.5115058 -1.6050937 -0.9765148 -0.6881079 -0.787719 -1.320893 -3.2140417 -2.1821983 -0.95012546 -2.240105 -2.1772563 0.8210054 -2.3007479 -2.0363402 1.1911802 1.014036 -5.135291 1.5763195 3.7095 3.7040443 1.2538366 0.07154274 -2.6377957 -1.5830286 4.280932 -0.5385552 -0.19884828 -4.82703 -0.5573411 -3.2390041 -3.668248 0.4128947 -4.6932664 0.1542176 2.9747176 0.43197194 1.7832662 -0.0898248 -0.84465253 -0.7518223 1.6980486 5.465262 3.491806 -1.3372146 0.06458944 4.332439 -1.1199399 -0.16903654 -6.6734385 0.008135624 -0.9559355 2.3703516 0.101565525 -0.1076414 2.1932662 -0.058115073 2.4176497 1.1465693 3.5656788 0.9086929 1.9658549 -2.278377 0.9955255 -1.0084192 1.1392703 1.477809 3.7448628 3.2016282	(2E,4Z)-6-(4-chlorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid is a 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of monochlorobenzenes. It derives from a sorbic acid.
7048684	0.72107846 2.4416544 3.4599996 -7.7532864 -1.1683333 -9.144869 0.13350487 4.562622 -3.2335272 2.6919503 4.849348 -4.8626924 0.63260347 -5.7560306 -3.0062103 -5.479207 -2.6392257 0.30219385 -3.805723 3.4218664 -9.219524 -6.958125 -6.117306 -8.366874 -1.8048105 5.188089 6.074004 2.438235 -2.442209 -6.9789095 -2.3590736 -6.894009 0.38157895 5.8205104 3.1582363 3.361467 0.21822995 6.3276978 0.59324807 10.773844 -3.8038845 -4.472702 -0.93447816 0.60682917 -7.173517 1.896224 -0.2689021 2.3006215 -4.4916873 4.542282 7.273525 1.8881042 2.6541505 5.05297 5.458067 -1.1242998 4.6106896 0.24382155 -1.561103 -0.5944228 1.0095876 -1.9236108 4.655249 2.3114774 -3.874927 3.312415 3.4832213 0.16557527 2.2259548 -0.25417975 1.6666629 5.011426 -6.659828 -0.7754861 -5.28517 -0.6547983 -4.5345263 -2.7789054 -0.8162621 4.3171535 -5.8470497 -6.593713 -3.279072 3.7152743 4.3354025 -3.5467584 0.24627201 6.6335974 0.4185875 3.05144 -0.8880506 3.134375 -1.8328365 4.296398 -2.9656253 1.3646559 1.6728668 -1.7679182 -2.9619455 0.8464012 3.2888818 2.6916354 -4.0523796 -3.8940773 -2.3585005 -3.1156247 -1.4096612 -1.7062798 -0.115507916 5.4598937 -3.8910687 -3.036026 -5.195892 2.2425568 2.8908987 -2.0031419 2.8123121 1.7495103 2.6075165 4.066258 5.900846 -2.2569668 -4.312516 -1.6450077 1.445224 -5.9490995 7.541763 8.113743 0.45014235 2.2364404 8.029993 -0.13556236 -5.182296 4.881331 4.55567 -0.9460849 -0.41792676 -2.3685343 12.131458 -1.0279201 -1.1436299 -2.2652907 3.8566408 8.04948 7.768363 -7.9400134 0.42310733 5.079739 -3.9252424 1.1966101 1.0041882 1.6636031 -5.1328573 -0.117296845 0.2124067 -0.5669696 7.613105 3.2917597 5.7152824 -1.157857 -9.246888 1.3589498 -2.6497674 -6.1152654 2.6225314 -8.440008 6.5306396 2.6930103 -6.2817206 2.639751 -1.3437588 3.5816264 1.434524 -0.11232814 0.6207684 -2.9540246 9.57348 7.1749444 -5.427986 -10.5516205 7.6863775 -0.67234623 -3.246583 4.0246797 4.3781195 0.74133366 -3.4599335 1.6323063 2.9013968 5.619164 7.587874 8.421277 -0.061255842 -2.894459 -6.634046 1.8478721 2.8337371 3.8563356 1.7942463 -1.5326412 -6.872851 -1.9440137 3.4434054 5.951723 -2.0103855 -2.9954698 4.2152386 3.5516286 3.0387926 4.907508 -0.14898321 -0.3863542 -0.18467474 -1.4058254 3.8780885 1.6477106 -7.944254 -2.358098 3.1952968 1.1171924 1.5767183 5.4593396 -4.1008005 2.9730031 -8.892024 -0.67182696 -1.7402222 2.5292501 -6.594663 4.0173316 -1.8335087 1.9842682 -7.8889093 -3.5611293 4.6066637 0.71768314 5.5232534 -1.0595814 -0.49529004 2.3590164 6.3606625 0.5703981 -2.207829 -2.47979 3.1469831 -4.2951956 -1.5824533 1.0798548 -5.275757 3.2215214 8.082201 3.8003776 -0.04359912 4.447592 -3.3137524 0.3793935 6.7249646 -6.0750575 3.0000281 -1.8966378 1.991387 -6.109792 1.0630933 -1.1961728 1.577903 2.0126388 3.379501 3.2730446 7.967741 -3.9198112 -3.2407825 2.0927966 6.563568 5.5725536 6.5334525 -1.5488185 0.51489735 -0.19085836 -4.8636303 -1.8032889 -3.848221 0.83650464 -3.2395585 -1.2742139 7.0411553 -0.4915234 0.25739002 0.7149703 3.9141774 -2.3090632 12.664532 -0.57374483 4.797647 -3.1200252 -2.3190856 -7.052545 -0.39470088 0.64713025 7.7240148 3.3502805	Glutathionate(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.
12534	3.325096 2.5445228 1.7711172 -6.8683205 3.506059 -2.7958329 -2.7982607 6.013163 -6.894862 3.3262508 5.839293 -9.388882 1.5560236 -3.8351026 -2.374833 -4.2094936 -2.843028 6.0365586 -8.179802 -2.3133812 -5.476818 -2.9488957 1.6164565 -13.986369 -1.5167673 8.5017 -0.3671177 7.754611 -6.173664 -4.794015 1.7476846 -4.911317 -1.0209159 5.549023 6.0851207 5.794546 -6.3460393 15.085622 -2.568048 7.6783724 -2.4363089 -10.810842 -0.3556553 -1.9904164 -9.721923 -0.662578 -3.180084 3.061109 0.4885314 6.5324535 6.669155 4.108851 5.696846 5.9641767 3.9721632 -8.476607 2.2450395 -2.439338 1.1823728 -2.9541037 -2.6330347 -11.823314 0.78840536 13.771929 8.619826 0.37654933 -2.420848 -2.0549247 2.6938322 -2.2519681 -1.3323302 -4.44303 -4.0320654 6.677359 -1.4403585 0.75378996 0.92401516 6.0645804 0.8438146 0.12482521 -6.836679 -1.150688 0.9670412 7.880495 1.9129146 0.033069294 3.9953637 2.1707559 12.51311 -6.4669366 3.5751743 8.1992445 5.998738 -2.2859502 1.4879081 -1.3283843 1.2541698 -0.00056754984 7.0783772 9.189112 5.467468 5.6086836 -4.548623 0.7041157 -9.73819 7.0171385 3.1583042 2.439904 3.7515154 9.822982 -4.6201086 7.6179504 -7.828951 -2.1681638 1.2289809 -1.0823803 -0.96811086 4.1318913 6.8582697 9.779398 12.3696575 4.686769 -7.5746317 -0.7072438 3.5794234 -14.720273 6.0386267 9.921487 2.7460122 6.0763526 12.308998 -8.434914 -3.7430573 4.3233967 6.1402097 -2.6283123 6.110317 3.7477741 12.661308 -1.333319 -7.812389 1.8893086 -0.018552631 4.2568345 10.797082 -14.775665 -5.9716396 11.251262 -7.9408526 1.8726761 3.1133661 -0.13718067 -6.0105233 3.436953 -6.7030277 3.8308935 5.418878 10.674585 14.641598 0.08218405 -8.998028 2.103658 -6.60499 -7.7399135 8.551577 2.465429 4.8617144 10.315204 -4.231847 7.916609 4.6953354 9.694495 -2.4156642 1.3164837 -2.9123256 -0.47437143 13.512465 4.648555 -13.711269 -14.247241 0.8875608 2.224186 -4.0290585 1.2511343 7.9314446 4.8807344 -1.9955323 0.4202735 5.7872033 9.856204 1.2181505 13.004519 -4.289226 -0.02903305 -0.5080997 1.3198432 -0.18721464 7.508985 6.141134 2.202261 -6.906972 -1.3158896 3.1229153 3.224267 1.4246994 -8.889304 0.7310962 0.15317093 -0.8246676 0.3794675 -5.605998 -1.3797346 6.7053638 -10.211981 0.20984268 -1.389658 -7.787931 -1.8978171 8.253448 -4.4362082 -4.2229457 5.820023 -5.295709 4.512909 -19.20394 2.6081636 -5.3384213 -1.0822315 -7.1651735 8.00346 -0.69764656 1.6198088 -5.79762 -4.574643 0.30803648 0.8750575 11.616013 0.8580352 -3.8544383 2.2938504 -1.5612812 -4.0424705 4.585909 -2.0141523 3.0154114 4.5720677 4.127584 -3.047452 -4.4116216 7.8882093 5.381534 -1.939726 -1.5701673 2.1754396 1.6984435 -3.2942133 5.422706 -7.6462674 -8.1022625 -5.1654425 1.4532275 -5.1222124 -1.3349411 -5.20408 6.3648586 -0.2768348 0.17915702 -8.698113 8.270393 -2.133942 -5.636021 -5.6451445 1.1114007 2.3599977 -1.075192 10.81419 -4.7300963 -4.1813335 8.92179 -5.0683355 -5.5969954 -2.1678724 -3.66692 -2.7957652 8.839401 4.9726324 2.3623865 -0.6653125 6.1072435 6.509656 8.453032 3.3491187 5.7514105 0.45549753 4.004595 -7.9009666 6.596605 -0.6850169 3.7861242 5.7046213	Tricosane is a straight chain alkane containing 23 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
21145101	7.1393056 5.9012175 -0.48925886 -5.349381 -5.3064804 -10.656945 -3.9248219 2.00854 2.3067033 9.674154 6.0227885 -9.874752 -2.9336896 8.983364 0.59972876 1.2004786 8.645228 -3.9472177 -12.48749 6.4257035 -10.281331 -12.06464 -9.469349 -4.8221397 -10.883146 4.892061 4.014873 16.546368 -1.2231488 -8.10494 0.9396512 0.19008684 -2.1972108 9.003164 14.7902 -0.051770993 -3.6846137 6.6143746 -7.011988 2.6770506 -8.216143 -0.8495913 9.47945 -0.5764897 -5.112838 -2.310849 2.5323536 1.1379292 -1.933993 9.432607 7.6496396 -4.9217505 7.8186374 -1.385046 6.3382044 4.3350353 0.5248352 7.0227823 -2.1232104 -1.2673392 6.4984775 -9.581729 -1.5033989 13.719096 -4.777914 -2.4933693 4.1507425 6.3707347 2.2687976 -6.8125486 -5.1608505 5.574838 -10.159215 1.1193713 2.0677307 -6.306485 -6.698124 8.877938 2.9296753 4.7285 -5.6170273 -2.5733871 -2.4013157 9.251244 2.9446597 -9.536766 7.143661 -2.611993 13.653213 -4.4414034 4.6338577 -0.78506947 -3.0452008 1.6130023 -4.3539677 5.800193 0.60052633 1.7152206 -4.585018 -3.1103113 3.6471019 -6.642891 -10.891696 -0.23951532 6.7078533 5.0645432 -9.521089 -6.0001283 -6.4112725 10.290031 -10.730383 1.6386726 6.011655 -0.41267368 9.251644 -8.412171 -0.09874177 1.875342 9.059375 9.358137 6.856097 2.9120662 -7.2445054 -2.111751 6.5576177 -14.111639 13.42604 7.82228 -7.6876955 7.4027953 6.8000975 2.2711732 -11.955496 4.8862042 10.914255 1.322953 7.143884 3.6258354 11.778616 7.295772 -8.099041 1.6487342 1.6498194 5.450523 5.2778955 -5.754342 -8.131607 8.212216 -6.966009 1.0081829 -1.6599253 -1.3814268 -9.864388 1.8171685 4.5581694 -2.990662 10.3341465 6.5269756 9.605354 -3.3035893 -11.791442 1.5148292 -7.356115 -6.521738 -11.765915 -3.987868 13.170429 5.2267084 -9.485354 -2.7743933 -0.8053237 7.3879886 1.2437782 3.2418919 -3.8123572 -4.4714055 4.460756 13.3875675 -4.5897703 -1.8937209 -1.6339076 6.2293897 -8.2734 1.7886574 5.2755156 0.2916253 -0.8852973 -2.7662864 4.9573727 6.546984 9.02605 10.691031 3.894962 -6.9185953 1.7753233 4.4202075 6.529816 2.857295 3.403233 4.9902296 3.0668645 2.4629576 7.4590445 9.255476 5.313352 2.9442453 4.420717 -0.7464747 3.4712338 7.6200686 1.2454547 -2.8737595 -8.258149 -6.343031 -0.051746294 4.7144527 0.2698169 -3.4392753 0.40400583 -2.075674 2.7509642 -6.9854245 -4.641508 2.694733 -3.847532 -8.7683325 -7.8972764 1.7882302 -1.7383564 7.7692432 2.5482726 0.18484417 1.7099499 0.8143398 2.66236 2.815936 8.246268 0.1375583 -1.7043595 -8.227954 -6.835735 -0.91939694 -3.8216872 2.290479 -2.476341 -0.08166584 -2.4021895 3.788397 -3.630286 -6.59318 5.6759634 1.754597 -4.55821 5.047454 0.921885 8.58914 6.0807443 -6.842549 -1.5645046 4.9310565 -5.677314 0.3901813 -3.1934958 1.1668929 -2.6899302 -2.0049477 2.8740177 -2.7780879 7.550223 -1.9878422 -2.250914 -3.1925998 -2.0253794 5.3777695 11.977917 1.7171466 0.5359372 -4.010978 -1.755918 -6.7535577 -7.724625 -3.957111 1.2550962 0.0425498 3.2908697 -9.218553 -12.167104 -3.7805026 11.007868 4.0105853 4.6408076 -2.3102753 16.032343 -1.770356 -5.4606953 -15.881149 1.5624222 -2.8373497 4.4942255 5.6632633	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-) is a monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.
14844436	0.8305528 7.0477266 1.4911196 -1.9353974 -1.3924016 -7.655638 -0.6462733 2.5614727 0.10236174 2.5296886 4.644733 -5.023368 -1.1441556 1.5567305 -0.5217979 -0.112338826 0.88861275 -0.44002402 -9.148813 4.8391876 -4.9337983 -5.9480534 -4.2858953 -3.4210505 -4.170509 1.7513096 1.0910484 3.8545117 -2.3104906 -3.8242414 -0.6691059 -1.5261588 -0.23626213 2.9874032 4.632712 4.253441 -0.81365585 4.6808467 -2.3915596 2.0219116 -3.6039195 0.7038312 -1.506008 -2.3732295 -4.1311975 1.5892053 1.5828614 0.89143276 -2.101379 3.0283494 4.760599 0.55222136 1.9231362 2.243238 4.3824773 -0.7385029 0.8798637 1.2722093 -2.5908673 -3.0145364 0.039798066 -4.271888 4.120955 5.861325 -1.5306878 0.85609174 2.2100132 0.6183296 0.75873333 1.6167823 0.7669265 4.452603 -4.0957274 1.6854337 -0.9558451 -0.18237564 -4.0760593 2.5346746 0.47608238 2.5116782 -2.3513858 -3.207205 -0.7191812 1.047884 0.2582696 -2.5772717 4.431604 3.1390448 6.304862 -0.68564886 -0.99437904 -1.9785782 1.160956 1.2423435 -0.018948125 3.5228043 3.3884487 -0.49431103 -0.05924554 0.36019477 4.3813195 1.6897167 -4.736374 -3.8730612 -0.9855381 -3.1661334 -2.4022348 2.35485 1.3223091 3.3232114 -2.6862907 -3.4161518 -2.511941 -0.13675523 3.673583 -1.4035959 -2.165597 1.0846264 1.832734 2.7852983 2.9506583 1.8202312 -8.01832 0.1079599 0.92653036 -3.0973194 5.5477686 6.232467 -1.4759071 2.9453292 3.5848286 2.4483414 -4.6780252 4.3839827 7.066229 -0.9218746 2.1470728 0.41647908 8.687903 1.4725689 -1.8382375 -0.027326949 -0.53377074 3.4406996 7.200863 -7.556574 -1.5078698 5.5101476 -2.7238202 2.1390843 3.0326464 1.0008137 -6.3494506 0.0061727166 0.5341116 2.7250772 6.018642 5.346243 6.066208 -1.8223281 -4.568134 0.7946046 -4.053643 -2.443407 1.0544549 -1.6544495 8.284208 0.21811023 -3.056812 1.6562709 1.474297 5.0196595 3.4843774 -1.7607569 -2.6760194 -0.3498523 8.396641 5.4341817 -0.9645375 -3.6507816 -1.3062196 -0.8811123 -4.581771 1.1444349 3.34971 0.50385576 1.7958438 -0.4735403 1.9100463 0.89047223 3.0046709 5.30654 1.9861858 -2.1744285 0.2816449 2.7922077 3.249061 1.035174 -2.7890682 -1.5408852 -3.0032425 -0.29977888 4.3508124 2.8105848 3.7142577 0.451389 -0.9171419 1.4899085 2.4931753 3.71696 2.945853 -0.67816037 -0.6227988 0.05711425 -0.22239631 2.0474684 -3.1268978 1.7288551 5.7927413 -1.3496101 -2.6392395 0.3452723 -0.41360483 3.8147192 -4.7020054 -1.8504026 -2.3088188 2.5201247 -2.6090698 1.4397236 1.4391629 2.720446 -2.486572 0.5503464 0.53741705 -2.3133457 2.9016056 -1.3250926 -3.5492377 -2.3090022 -0.073691614 0.18178034 0.6369791 -1.0158232 5.584636 -0.5320207 -2.9252367 -1.022818 0.37021345 0.77868026 3.4793491 1.2440541 -0.540438 1.4527087 0.20198071 -0.92945206 0.5143789 -3.9698977 -0.86886317 2.0156887 0.42305475 -3.464935 0.43412197 -0.77039456 1.9804876 -0.2598421 2.878564 -1.1545527 2.229214 -4.57553 1.0266024 1.4136996 -0.48567742 -2.9079993 7.060399 6.3939424 -1.8510344 -6.161752 0.08085617 0.8369951 0.7576871 -0.9882488 -1.8034033 0.1686148 4.45069 -3.182106 0.08186841 0.3137553 3.7572644 0.36166096 3.4028482 -2.729407 4.6085377 -4.291266 -0.24330977 -4.5126195 -2.9444854 1.8353264 4.078042 3.6622734	D-ribulose 1-phosphate is a ribulose 1-phosphate in which ribulose has D-configuration. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 1-phosphate(2-).
165025	-4.659522 3.3972154 -6.3076687 -2.1173487 1.0440868 -14.433778 -11.006952 4.782998 -5.9134893 7.678592 12.94691 -12.682236 -0.40665296 11.209274 11.174719 -4.832029 2.2828827 -0.1818196 -19.54102 6.117899 -10.906826 -3.1422272 3.0881448 -6.9041557 3.1288753 -3.8285627 -2.2857437 8.753324 -8.695933 -7.076375 -6.5532303 -2.495146 3.0755076 6.4629054 -3.0921173 7.231037 -0.065268084 3.6016612 0.85935366 0.007682327 -3.9338317 1.6628708 0.61782 -2.1461995 -3.0137038 -1.4267373 16.014772 -8.772099 -6.5338793 7.2745867 9.694031 2.8088214 7.1514535 6.977717 -2.906826 2.6973755 -12.364056 -4.5832524 -9.093845 -2.1046634 4.095564 0.047436528 -1.7109169 -3.1126385 -6.114541 3.009797 1.4808211 4.2230387 -2.266249 4.588383 4.8975716 -1.6767132 -3.02217 1.3248951 -5.438411 -5.9822264 -8.803387 10.019497 14.903099 14.964113 5.561429 -8.575937 -3.0765808 2.1683087 -4.162786 -1.9361196 -2.7831774 0.82030094 10.755659 -0.5390733 0.025838869 -9.988722 -7.2991376 2.1245332 1.4194558 4.764953 8.228895 -4.041294 -9.382136 3.6497638 -9.154451 -3.7011104 -10.535489 -0.064873055 6.7241383 -1.483566 -0.58977735 -8.671386 5.456472 0.0030086339 -14.801575 -0.7496772 -3.3469112 -5.2756023 10.688606 -1.4842573 5.749573 -0.7528608 -1.9262863 13.249855 6.7266674 -4.629145 -9.0420685 -8.4421835 12.756851 -5.2090373 6.711188 7.1894217 1.158723 4.50242 5.8181615 -0.92887485 -6.8586073 1.2079531 5.762241 1.6124135 0.48825136 -13.4498625 0.014962316 8.253859 -8.207001 -2.8316307 -0.07385789 3.4983244 18.68826 -2.7060227 -5.490424 3.78922 -7.15196 -1.378239 15.843034 -11.716554 -12.744238 -2.0575323 -2.9207764 1.2209127 5.697622 -2.2830348 -1.726526 -6.2063813 0.6352817 -1.047415 -8.150774 0.76105815 11.037632 -5.931502 13.401035 3.6942556 -6.2433147 -8.037066 3.8759205 -0.33625698 9.873327 -1.9773395 5.499032 -0.98097646 10.810453 2.6480408 -7.957233 -1.0183748 10.241283 4.6566443 -8.474275 -3.7646706 4.0643044 3.0053585 -10.059492 6.198723 -0.95981944 0.034444995 13.569859 1.2761152 2.9595342 0.50826275 -12.199828 -5.4405036 7.8819237 -0.3684172 -4.10778 -5.3441916 -0.4600483 -21.62512 7.151988 7.6985917 2.2854705 4.5348897 0.9629481 -2.5843325 13.172925 8.315049 -7.9927998 13.192959 0.29174677 5.6348376 8.519331 1.8895311 -1.2730554 4.430335 -4.9745283 -5.337594 0.030183658 -15.832858 -9.223108 -4.421755 -8.011678 -3.2752988 13.022624 -3.1054213 6.4989448 -5.5898495 5.189261 17.682686 2.138124 0.83337325 -4.7619934 0.46403748 -3.6849935 0.651338 1.0411702 -3.537224 3.0374253 -11.559974 -6.0007524 1.2796166 -2.6075997 -0.89949155 11.200626 -2.2352443 -5.5228825 5.3226 0.17597854 11.195006 8.668431 -0.95636094 -11.405817 -0.11165581 3.0786316 -6.643582 3.8720453 -8.686729 2.2290096 -7.0126424 -3.7770956 7.7253823 -10.441391 -3.0477884 -4.6323695 5.8235917 0.70473444 11.246991 5.230987 -4.7538195 2.1699536 20.853455 17.05349 -6.7402544 8.4644985 8.286557 5.0756407 -2.678651 -12.502981 -14.176761 -9.267639 11.250661 13.960998 -9.7223425 11.841219 -2.2439659 9.873168 1.3913815 8.086439 -1.5510931 11.790358 -4.393492 2.337586 -4.5906434 0.22836548 3.6607194 8.591958 4.7282157	Acid red 44 is an organic sodium salt that is the disodium salt of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It has a role as a histological dye. It contains a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.
5282714	1.4319572 1.8628316 0.4834596 -2.4011698 -0.458866 -2.425322 -1.9960748 1.3319006 -2.9411137 2.1864572 4.032836 -3.1345954 1.970351 -0.40986243 0.18883651 -1.4068868 1.4472561 1.3731539 -4.390456 0.87173086 -1.2528975 -1.8789111 0.70212543 -5.0801005 -1.650928 1.6206485 1.0781387 4.784436 -2.3996415 -3.1492188 -0.3120978 -1.6314309 -0.45227733 2.906684 3.8939784 2.9953825 -0.34912097 3.897109 0.14153714 2.7497377 -0.33985978 -1.9516349 -0.3286892 -1.1657895 -3.0874863 1.1099375 -0.38524407 0.3500927 -0.4022735 1.6250515 2.5928955 1.5326524 1.433349 2.2939026 0.77231044 -1.6514746 -0.16293766 0.49145994 0.40753645 -1.7115741 0.084507026 -3.102797 0.4731651 4.7358594 0.71287644 0.76468575 0.49770772 -0.028839856 2.1112509 -1.9440169 1.4817122 -0.14838903 -2.8548625 0.6738015 -1.0055325 -0.005821049 -2.087046 2.896943 1.7316515 1.3239038 -2.1661325 -0.6941671 0.097513355 3.758486 0.63484097 -0.9600781 -1.5708301 0.15266177 3.8267593 -2.1521792 0.8004223 1.4370288 2.4436936 0.27868217 -0.28751528 -0.20819387 0.24354786 -0.6967968 0.69685984 1.4721426 1.7251515 0.3710899 -2.213092 -0.57651705 -2.3097072 2.223306 -0.14569792 0.09468995 1.0175576 2.6503668 -1.3758545 0.68364537 -4.090731 -2.3178906 0.46522862 -0.3873352 -1.5337267 3.3909464 2.3945575 3.7166026 4.1915817 0.33123583 0.4673624 -0.7887372 1.969109 -5.284635 3.2065072 4.2859654 -1.3497388 2.647288 3.0577118 -2.436854 -3.1160438 1.8724416 2.9334621 -0.5852334 1.2704105 0.1861943 5.596042 1.732004 -1.2484207 0.5813068 -0.12232417 1.5995383 3.548755 -6.4693108 -2.51381 3.4996085 -2.4105394 0.26949012 -0.6190213 -0.54657555 -3.1943548 1.3268298 -0.22041214 0.54685026 1.3191438 3.0561488 5.365301 -1.4543808 -4.482398 1.5186467 -0.68499917 -2.329828 2.6263437 -0.32878596 2.5592191 4.2041183 -2.2373002 1.7030746 1.153948 4.192995 -0.100712545 1.4985474 -1.1149209 0.50933206 4.8843336 1.9483631 -3.231242 -3.2251437 0.8791486 -0.49555165 -2.8681593 0.38350162 2.839044 1.3138776 -2.0456493 -0.16143233 0.8713935 2.1588168 1.3412145 4.3217325 0.4330001 -0.35822624 0.7920445 1.5579354 2.8693633 1.1302041 2.0708241 0.78366935 -1.4233587 0.40329778 0.9415227 1.360645 -0.27770177 -1.992852 1.0604626 -1.1421245 1.066808 -0.2095545 -1.7097522 0.76923954 2.45607 -3.2633455 2.0993247 -0.9802427 -1.3919897 -2.3541768 2.5814772 -1.2298571 -1.1611784 3.491723 -3.1058488 2.444572 -5.4701843 1.9387901 -2.5168421 0.7587816 -1.4404235 1.9716408 0.9545395 1.2224352 -1.2349023 -1.640975 0.08980685 -0.43704897 3.031459 -1.1102707 -3.0660708 -1.2373389 -1.1171618 -0.4619062 0.6807469 -0.23629205 0.57860875 0.8922467 0.14893457 -0.25662112 -2.1254194 2.622052 2.852038 0.22875915 -0.8958094 0.97384715 0.69094235 -1.7393883 3.41011 -1.7953507 -1.9892652 -2.1567311 0.9211957 -2.1282861 -1.7252874 -1.8094921 0.67519283 1.1265167 2.5308888 -1.7844384 2.5282135 -1.2728461 -1.3058355 -1.6261184 0.89000905 1.732462 -0.6343059 3.5922942 -1.2135259 -0.17285734 1.8120029 -1.3880717 -3.2060266 1.8390799 -0.4550481 -0.07250762 1.919862 1.852027 0.9344584 -1.3486183 2.0644557 2.6312578 2.8275607 0.17214675 1.7159624 -0.9339508 0.6484984 -2.136646 1.1050373 0.19741964 1.5111561 2.0140045	(2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
100217	4.11688 6.7944036 -1.8260202 -0.4710001 -0.024789572 -3.7793784 -7.711597 0.77835244 -3.1221542 2.8958468 4.0080233 -3.8756728 -0.35397035 10.904754 1.4028095 1.0028918 6.895754 1.863103 -5.9948883 6.7447643 -5.1323166 -0.70816505 -4.9308734 -4.927105 -3.2333498 0.15887657 -0.33958012 8.859967 -0.40261966 -1.922981 -0.108963236 -1.3998626 1.3228317 4.442163 5.7371936 -0.87701404 1.6410593 4.0972176 -2.823062 -2.9406533 -3.3745286 1.122812 4.366856 -1.0026412 -0.14713943 -2.7570226 4.0658975 -2.540811 0.94315994 2.5429394 4.0397296 -4.203841 2.47831 0.6645436 -1.1972395 -1.0888625 -3.2049136 -1.7965935 -5.77379 0.4500943 0.4351065 0.09122869 -2.9315264 7.5502024 -0.2192447 -1.0100875 -2.8547432 1.9300578 0.5039013 -2.0841029 -2.7588303 2.4701283 -1.4249961 -1.8336112 2.5674558 -2.6094294 -3.4126112 9.054608 5.7104597 5.055051 -0.6534807 -3.0630074 1.5523437 4.946561 -1.6600583 -4.6889095 3.7009387 -4.07237 9.28368 -5.4643607 1.5237588 -1.1313589 -1.2461822 0.028136536 -3.52182 4.806562 -4.4675283 -0.38054848 -3.585084 -2.2258334 -0.49752793 -5.5810423 -7.0610476 -1.6386261 7.153924 2.6887074 0.11646868 -5.2302256 -3.4424841 5.391836 -1.6318117 -3.3792436 -0.29832193 -1.0193478 10.26734 -7.182618 2.1222932 1.6710292 5.398923 4.9683437 2.0397184 0.92018145 -7.075916 -0.22937778 8.951095 -9.148858 7.9436407 4.18159 0.03770248 4.855735 4.9220967 -0.09483897 -10.936643 5.068243 9.038166 3.1833715 3.2671547 -1.4615649 1.9876304 6.760885 -2.4371307 -0.81946445 1.7556517 4.1859827 5.4868073 0.6956981 -2.4406245 5.2118893 -4.5738683 3.345546 2.8147767 0.19735053 -10.670722 -1.0763612 -0.7830167 -2.322342 5.900664 1.264534 3.4806585 -5.844502 -6.499469 -0.35962924 -7.1256123 -3.704778 -1.907978 -4.362307 9.050066 4.4457607 -4.4887905 -2.2246242 -3.1703653 -0.098183215 4.196006 -1.0737132 1.2926159 -1.568826 0.5105003 4.1702104 -1.9804529 3.3286188 4.277036 1.5762367 -3.393872 -0.036699787 5.4128823 -4.76069 -2.8561044 0.42360905 -0.35543 1.423102 6.8000336 0.4758607 -0.11135715 -2.646926 -3.6016417 2.414358 3.2213984 -1.7086242 -0.24712402 2.5668807 5.81282 -4.444318 2.923157 2.050112 4.3342676 3.2950408 1.7381091 -2.1496944 1.8721641 4.296981 1.3182352 2.8043578 0.30690092 -0.6038139 4.959979 2.0474644 1.1753032 -2.613629 -4.404196 -2.1113865 3.7253754 -8.755734 -2.8119073 -3.48593 -6.0367618 -3.6108608 -0.09491192 -4.549701 0.93252677 -1.5221834 2.0439148 0.08534372 4.559046 0.8208853 -0.3255138 1.5796684 1.116926 1.7489371 -0.02453974 -1.6605881 -0.12124109 -7.501042 -4.3795652 0.69734883 -2.7418373 -2.9823916 2.1394393 2.086263 -2.5426903 -0.42349267 4.7179146 4.3527303 2.8340654 0.28563505 -1.266388 2.074152 3.848872 -7.235397 -0.92958724 -3.68175 -2.834388 0.0072913 -7.1070333 0.42913163 -9.16359 -2.0749674 -2.5882356 -2.0595202 3.6682856 3.7934713 0.4886837 -2.3880098 -0.7248266 5.0056405 8.721873 -4.0248375 1.9150479 -0.33359838 -3.0652957 -4.6885033 -7.3592443 -6.2145104 -4.565473 4.3299546 1.48502 -6.251351 -1.5981989 -1.7916973 5.17384 -0.14492637 -1.2155514 -1.604593 10.515477 -2.6992393 1.2354228 -5.2495008 1.4984428 -2.5433426 0.20053768 4.3795457	Ibogamine is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
449179	5.531074 13.629222 -4.251411 0.07455495 0.21626544 -13.86437 -1.225338 10.620443 13.315389 2.1902761 6.096234 -10.91342 -1.2191133 20.791725 1.243592 -2.3587613 8.885624 -0.7647513 -26.887678 13.491836 -7.093967 -12.889509 -11.782126 -5.6291046 -8.762136 -1.8149487 -0.56884587 12.479907 -2.3492439 -11.060875 0.5417562 0.78123325 5.6540956 9.277505 14.499948 4.0542655 2.1913598 9.035151 -4.337103 -4.472761 -3.421073 6.4428263 2.628425 -6.223441 -7.803286 0.87599957 3.6134944 2.170218 3.4433346 5.1003785 10.403585 -7.2758846 5.1922708 7.217675 6.828076 -6.8094916 -3.588491 -5.848864 -8.828683 -2.5042124 1.188199 -0.5333341 3.6458457 8.727705 -7.66062 0.2797195 0.31472874 8.654064 3.9500294 -3.1821957 2.4368668 3.7979445 -9.652351 2.5023613 -0.91589123 -2.554529 -13.378805 11.541803 8.043153 7.259403 -5.3268642 -10.597652 5.161771 6.324519 -4.199937 -3.015265 11.816418 3.2268634 10.122317 -10.708744 -3.7504134 1.0515902 2.8069162 2.5132098 -5.5903044 2.3367724 7.386425 -1.2999297 -0.20069712 -2.6709728 0.0946262 -2.4469447 -15.605476 -2.0487533 10.727269 0.23591802 3.656561 -5.7496853 -0.11676249 10.91069 -8.282414 -1.4250273 0.5749285 -2.0181623 13.172517 -5.8654413 0.77038467 -0.47377086 9.909535 8.245562 10.635522 -0.035961702 -19.48984 -5.321591 10.426856 -16.431274 18.255154 6.069708 -1.7976022 11.535811 7.4922075 2.6698985 -17.58168 14.046056 23.358185 2.6037688 12.827823 2.2922459 12.764467 19.24921 1.4217998 -3.748254 0.26908273 7.3020353 21.971249 -4.5133862 -5.6509013 19.043552 -12.20968 0.98701215 11.179825 3.497714 -23.846048 -1.745922 -2.9765792 3.3813899 16.936125 11.012274 10.227706 -8.360939 -11.479039 -1.9835478 -22.521578 -2.3994067 3.0329108 -10.523274 24.238348 8.897962 -11.100229 -4.4942613 5.0668573 2.7929907 11.632644 -6.1800375 0.49476382 -3.8985198 14.284644 8.791238 5.412662 8.459257 -2.2893417 2.023248 -3.9925578 -0.43537107 7.5310683 -6.037902 -1.3713219 -2.7642298 0.9125761 -4.28236 10.055621 4.2029796 0.32947493 -2.0253646 -4.934387 8.46754 -0.7377361 -5.525774 -4.4999447 2.5912037 -0.76302636 -7.719902 5.5406127 9.121464 7.851632 5.543885 2.1967275 -8.748495 5.1689596 8.365627 7.0333414 3.820504 -4.6601486 6.605522 -0.85552204 5.8613486 1.6048999 5.6142836 0.1974926 -7.419415 -4.726162 -12.683112 -6.527077 2.5371313 -9.117294 -11.166011 -4.4721937 -5.385534 3.1585832 -6.83081 2.0461452 6.990599 1.8217028 2.5716078 -6.6709747 -1.0849044 9.384348 1.0079695 -3.425504 -4.6249766 1.8832937 -10.649952 -8.103323 -1.1443266 5.0301714 -2.7574441 4.8519754 -2.9193127 -3.669584 -1.1929829 6.690496 7.5820475 1.7897241 0.3795532 0.10701832 7.7586474 0.719795 -15.691591 -4.767432 -1.5892075 -4.3355727 -3.7699642 -6.22713 3.7292833 -4.043451 -4.2535796 3.0180507 -0.7806607 0.75538623 -0.0030267239 4.4113326 3.3817255 3.271963 -3.0847886 14.172082 4.7103605 4.5989757 -6.7901726 0.71249473 0.82795775 -0.6917544 -8.795681 -5.339449 2.9703512 5.570419 -12.798152 -5.0575485 -3.695125 8.925438 0.17647457 -1.8534119 -7.0370255 19.571218 -6.0079975 0.08919713 -11.49264 -3.771431 0.37042114 0.86070716 5.9170537	DT2 is an oligonucleotide comprised of two thymidine residues connected via a 3'->5' phosphodiester linkage. It contains a dTMP 3'-end residue.
68410	0.21107538 -1.3952184 1.1574488 -0.22096607 -2.4786913 -0.6679598 0.73073184 0.6321069 -0.04377372 3.365326 1.0562103 -0.09655401 0.22172979 1.799149 0.6666737 -0.53014994 4.607472 -0.338359 -3.0628948 0.03176649 -1.2921051 -1.6888708 0.022096485 -2.9761014 -1.9504932 -0.713725 1.4480196 3.8896394 -1.5611213 -0.3828436 0.08800554 0.08287836 1.0241487 2.7216291 1.7216957 1.6499264 1.6235558 0.7546758 -0.95673895 1.4162523 -0.14832066 -0.6160073 0.7064345 -1.4202254 -0.8149437 0.50032115 1.8517262 0.06623313 -0.12729843 2.382504 0.62142307 0.17635578 2.1907668 -0.11046413 0.5925438 3.1718597 0.07239958 0.2682308 0.16314945 -1.6628593 1.8028376 -2.4685087 1.6079172 2.4528885 0.22892457 -1.5943856 1.3067667 0.24403301 0.4182268 -0.1329143 -0.41678923 1.9335458 -2.164406 1.7514675 0.5560052 0.28728694 -0.8751049 0.8570932 0.8076433 -0.644655 -0.38311943 0.8800143 0.63754505 1.134506 1.0648952 -0.7727249 1.6592529 0.81373787 2.1473894 -0.10529511 -0.13649577 -0.88613665 0.9780012 0.71869594 0.2872468 1.442057 0.8832539 2.3461492 0.5900079 1.2692828 0.89366245 0.93641114 0.546443 -0.061292473 0.103398584 0.23646864 -1.875982 3.0425959 2.0360286 2.657921 -2.1331632 -1.263506 -2.4632761 -2.8291266 -0.625134 -0.18002672 -0.57286525 0.28877306 -0.15946168 1.6678599 0.12903596 0.47267985 -0.33765924 -0.39374894 -1.3053663 -2.0321298 1.4830618 1.5810589 -0.42701316 3.4331532 0.6209325 -1.0799601 -1.9040825 0.74193877 0.9488174 0.12283403 0.19079326 1.8330834 3.06748 0.5464552 -4.125273 -0.4983105 1.4459419 1.6456641 3.1610434 -4.096906 -2.0253093 1.9697214 -2.0706007 1.3997023 0.009013688 -2.0951216 -2.5101242 2.460302 -0.67726356 0.7044459 -0.027753204 1.7262717 2.8265667 -0.40951517 -0.17241937 0.9406141 -1.885818 -1.505482 -1.274493 1.555584 3.1064236 2.475358 -0.98638976 -0.52345645 1.949003 2.8585043 0.17138636 0.04985284 0.3085633 -1.5527499 2.7373767 3.087076 -1.9403714 0.26263368 1.6361817 -1.8443129 -0.92047596 0.78395283 0.41426885 -0.9289322 0.12781747 0.5291287 -0.27002582 0.1624555 0.7501185 0.7573855 0.61895394 -0.22055237 2.3406172 2.9718828 0.22928739 -1.4279886 0.49600276 0.95822084 -0.25874442 -0.48243448 1.152504 0.8288716 -1.8579681 -0.0024461895 -0.80169153 -0.8333634 0.619166 -0.018165544 2.059487 0.9713539 -0.5469096 0.061729148 0.42025185 1.0828158 -1.3056262 1.0274224 1.664156 0.74695086 0.8373219 -0.7822982 -0.27876014 0.88622165 -2.5161293 -1.8485613 -0.7203898 1.8509932 0.9903338 0.04550019 0.73753387 1.2318177 -0.17106903 0.6448747 -0.2862693 -0.062162653 0.7882161 -0.041215565 -1.0013206 -1.7946854 0.10193978 1.4150587 0.893628 -1.1169643 1.049538 1.7948724 -0.2717188 -0.46870172 -1.4540402 0.47045082 1.0954417 3.2063823 1.0429718 1.5134151 -0.95748484 -0.9787477 -0.42974922 -1.6062865 -0.37664992 1.0899389 -0.82930374 1.0018102 -0.64590013 -1.1616675 0.19486637 -0.6861745 2.074109 0.052342497 1.715815 -0.016627312 0.23802911 -0.5022937 -0.2661218 0.5760828 1.949716 0.08082542 -2.079033 0.9479639 -0.3007496 0.21492359 -2.4646873 0.18826766 -3.0699525 -0.7598386 1.827172 -1.3511419 -1.5222429 -0.55564654 2.779165 2.3538594 2.391373 -0.07106293 3.5680013 -1.4193374 -1.0911585 -3.2571023 -0.0353545 2.8476334 1.9958832 0.12887982	2-methylpropane-1,2-diol is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a rat metabolite, a human urinary metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a primary alcohol, a glycol and a tertiary alcohol. It derives from a hydride of an isobutane.
5280825	-1.6684068 3.3876624 -3.8688068 -12.25963 -5.7432528 -5.200155 -7.795501 5.137649 -6.7838 10.785836 11.471874 -9.385334 9.81615 9.071152 8.089106 -9.471599 7.4550686 1.1878071 -20.06824 -6.8241634 0.9661866 -7.3935905 -3.5805583 -14.792886 -4.1036787 -2.7599363 3.5842152 24.85984 -7.0038238 -8.512589 -1.5061458 -1.4280933 5.1855617 3.2301803 11.503676 7.833102 -0.05405502 6.675687 1.09273 -0.6929508 7.8525515 -3.9697602 0.21723905 -12.278678 -9.798372 1.6369703 3.0053174 0.063013315 -0.80464137 8.755365 11.410828 -5.1413903 12.54066 13.087495 5.680598 -3.2158492 -6.465035 -6.2229004 -3.5744824 -9.432229 5.021894 -8.743767 -0.23422737 15.025692 -5.6043143 4.295184 3.5650406 -4.825364 9.691765 2.243076 7.141997 4.9272327 -14.088099 3.5796027 -4.955248 0.28604528 -10.48873 6.8468256 8.682964 -3.5541317 -7.9641614 -1.1544834 -4.11735 5.3488407 2.6233385 -0.5622603 0.60506856 -5.95009 12.361686 -3.3402045 -2.358243 2.4133162 13.163981 1.6953796 1.8438629 0.45263156 7.1249967 1.0359023 2.3507826 -2.7983785 3.1210082 -4.2367663 -12.411255 -7.283637 -4.337574 7.7862487 -0.8572534 -5.009743 8.768232 4.631849 -5.238064 1.9851251 -16.751188 -3.2278116 -2.1600246 -6.9595203 -3.9934442 5.095445 7.401604 17.742258 12.33215 2.1999805 11.688377 5.300131 5.285152 -22.3991 12.102426 12.947009 -3.655258 11.70306 9.698647 -2.553639 -15.352858 8.046409 14.326807 -0.98909736 -3.2730014 3.060221 24.393488 14.381319 -11.580337 -0.2184234 -2.867237 10.754908 10.820439 -33.179253 -4.1205015 2.7338355 -20.672434 3.7049763 -4.405873 -2.8901994 -25.565231 10.763222 4.369506 -1.4090657 9.327029 14.949232 20.983292 -11.490767 -20.806345 5.08043 -3.2203574 -13.529321 7.6045566 -2.331353 5.162578 16.330471 -9.95515 1.7529575 5.4051356 13.551929 0.52816325 5.1257343 -6.1207786 -5.2237906 16.512573 12.442555 -11.105264 -8.28565 3.842522 -0.027176939 -12.520521 -2.6653094 13.7362 2.9438996 -10.140305 2.3428793 0.16094357 4.368504 1.7727892 15.293765 5.9385366 -5.6500278 -0.3643374 1.9287374 10.419548 -0.2168251 3.6852238 6.1308455 0.679347 -2.652013 7.5457273 7.516797 -1.6978002 -4.21167 3.5177658 -6.158064 6.2722707 1.3469892 -10.063945 8.003044 1.1975701 -13.084513 7.897647 -3.137675 3.1479554 0.16691771 10.524768 -4.531348 1.8278828 9.811357 -11.752104 6.043018 -19.67347 8.645757 -1.7314382 2.8281333 -0.2632731 2.3463695 3.3787615 6.1752577 -5.923532 -9.085069 3.8762074 2.677433 2.8462896 -7.425328 -5.790882 -11.451265 -2.413395 3.4655104 -0.6346406 -5.452782 -3.221879 4.7150674 1.337425 -0.47462454 -6.2147274 13.348772 3.329063 1.1025856 2.8157556 1.4491003 0.75602865 -5.707579 7.9125967 -10.166139 -3.854221 -6.0958233 -3.4996138 -16.529242 -8.860675 2.2528744 -2.2004519 9.543654 4.257513 6.1544 5.9821367 -0.99186003 -5.295459 -5.4153676 5.937769 9.65519 3.4228477 7.4135337 1.3473592 5.22188 7.1810985 -1.0757248 -19.018322 10.947474 -12.089133 0.25851873 10.929884 -3.3694966 0.97780836 -2.3460376 16.650785 10.460308 11.91871 6.604925 10.25755 2.7478013 0.13144273 -9.163835 4.023771 5.5592666 4.4664507 4.8211703	2-hexaprenyl-6-methoxyphenol is a monomethoxybenzene that is 6-methoxyphenol substituted by a (all-trans)-hexaprenyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite.
135433604	0.43707794 6.789778 -1.2843969 -0.69776595 1.633168 -8.132643 -6.464462 5.264504 3.7018912 4.7644076 2.7295876 -7.6399245 -1.2287247 9.719905 2.8730035 -1.0380309 2.435683 -0.4333384 -12.366114 4.213032 -6.1543465 -4.6782618 -7.593301 -3.4336216 -3.9399388 0.09345857 -1.5714554 5.177795 0.58950984 -5.4500704 1.4106734 0.13767965 2.5947468 4.364275 7.7254524 1.3891661 0.16654773 4.292666 2.0457644 -3.2598257 -1.1676037 0.52311766 1.1103588 -2.1114314 -3.4389467 -0.92536813 1.9236975 1.2290415 1.7929997 3.0489137 5.5786505 -3.040275 3.707126 2.6559424 1.850843 -2.294931 0.102744386 -3.6302576 -3.8750558 -3.3667245 0.40692836 -1.0590081 1.8328229 2.5780745 -4.2050138 -0.41184103 -0.90576595 4.54279 -0.60632473 1.0328765 -0.010366604 1.8125619 -5.4968586 -1.5700407 -1.5112672 -0.04627821 -2.5091324 5.9511185 3.2560067 3.6098716 -1.5795614 -3.832604 3.221838 4.918734 -0.7695189 -1.157582 5.260684 1.2316958 4.3202806 -5.934191 -0.83962417 -1.7084361 1.7339294 -0.47620705 -2.2392576 0.5511708 -0.7107995 -0.7564537 -2.7653255 -1.2648739 -1.3725978 -1.1143724 -6.7068453 0.45238918 5.779917 -1.0116761 3.9792318 -0.5153973 -1.052372 4.9632206 -3.604948 -1.864157 -1.3716891 -3.1074512 8.578124 -3.2442706 2.3834622 1.5676877 7.0236096 4.98392 5.5199614 -1.642148 -10.346726 -1.1220546 6.263541 -4.5920157 11.761387 2.1076446 -1.1276374 5.7321153 4.1690636 2.6237626 -7.789399 5.8259263 11.314395 2.1361728 2.611805 0.44516623 6.5349765 8.275982 1.559286 -2.9573817 2.5459337 5.698523 7.9572253 -1.1409609 -3.364862 8.090455 -8.083959 0.9039952 5.9693832 -0.20388012 -12.633547 -0.51421124 -2.3093643 -0.07255683 8.982127 4.000211 4.389318 -5.0079274 -2.3096578 -1.8015311 -9.23403 -3.9149594 1.495063 -6.781943 11.74125 4.1574373 -2.9751937 -1.3664578 -0.585378 -2.4549975 6.5203547 -4.3411217 3.7158155 -1.9874238 1.6876805 -0.28168678 2.9928818 3.4108162 0.561597 -0.2811971 1.0128765 -2.589824 7.423176 -4.244072 -3.1279624 -0.12731095 0.3714466 -3.0327606 9.5337515 0.019176126 -1.8955747 -1.4471554 -4.1117826 1.7770617 -1.1134868 -3.335026 -0.4917631 0.3141513 3.6311054 -4.9141774 3.5410538 4.6212454 2.244662 3.1548 2.7951553 -6.233389 5.3173933 3.410003 1.8136346 5.6880894 1.5452908 6.0265245 2.1968381 4.6130424 1.7291288 3.3315864 -2.1467707 -4.5419836 0.2536108 -12.515585 -3.9409497 -0.3857911 -5.3691235 -4.899641 -0.7188591 -5.3632946 2.2135618 -3.9620845 -1.104954 3.7335396 0.0113835335 -0.7739557 -1.6765826 1.0683264 5.3785405 0.03620927 0.9351358 -1.7160788 0.60933053 -6.6491494 -4.5404077 0.0061556995 0.23302579 -1.7803849 1.4134994 -1.902864 -2.550103 -2.319452 5.0258646 2.9871705 2.6450257 1.064178 1.3817608 3.8158894 1.5606911 -8.680275 -1.733867 -2.757028 -3.7976685 -2.4367824 -3.9969554 3.3303423 -3.7157228 -1.3386176 0.83397037 -0.054204077 -0.08722013 1.6193554 0.9643574 3.44822 0.5900914 -0.14133711 7.896707 -1.2831829 3.9264271 -2.232128 -1.0999109 -0.80813277 -0.42139098 -3.212494 0.07206206 0.98809355 1.9836726 -4.8168507 -2.2285311 -1.7380924 1.0537703 -2.3406022 -0.3414786 -0.89427716 7.058229 -2.890073 -0.5429529 -5.348224 0.86587876 0.1956557 -2.0639782 1.3934828	(-)-carbovir is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has a role as a HIV-1 reverse transcriptase inhibitor.
72193669	-4.7020288 8.61269 2.6619735 -2.6640463 0.58672875 -24.132248 -4.4984922 2.405601 10.523723 4.112764 6.5015316 -13.859675 -8.128982 18.711884 11.613631 -1.9994881 10.48531 -6.2399364 -31.866314 13.835601 -8.101109 -16.877197 -6.9901757 -10.096378 -4.6774216 2.0866995 0.26663417 11.963231 -1.2550251 -5.8776546 1.4919374 -1.8107438 8.522966 10.8539505 14.809356 3.4883049 -3.058997 9.032198 4.0763774 -2.5969186 -10.794851 2.7982204 -3.811024 -6.4402723 1.0380269 -1.2683504 8.239831 1.0306584 2.1223743 24.468742 11.328181 -2.5223184 10.249566 3.9698985 9.928304 2.9214811 -10.576167 2.277872 -5.8155394 -2.9361906 -0.7727584 -9.151424 -1.9451814 4.5891595 -4.2909813 -1.9027287 4.0803123 6.989208 -3.4594665 -1.9407299 4.966188 1.6669286 -6.353868 4.438928 -2.0937297 -9.565776 -19.071009 20.764881 7.0023284 8.130862 -4.126266 -11.169951 -3.3796248 1.4441494 4.6286936 -1.9005064 6.9908323 -0.60291886 15.167473 -7.8935776 -1.3199959 -8.52128 -1.5445281 0.55407155 2.4039936 -2.9455554 7.949157 4.573949 -5.0416007 -2.4084964 6.571403 -8.515646 -18.393051 -1.6451424 13.976688 5.019658 -0.30426764 -0.6765034 4.7596245 -0.4173394 -10.627402 4.085786 2.9621358 -2.8184245 19.992428 -12.470082 -3.6342297 0.9469989 11.678616 13.901778 12.899072 2.8191981 -15.539858 -6.2935185 11.554788 -20.780918 15.961843 11.746009 -16.453857 7.87732 1.4063395 5.4256563 -15.792741 10.843688 28.400185 10.227758 3.1643507 -7.104747 14.909798 18.688166 -9.8979025 -2.9230583 2.6247873 8.975644 28.02519 -10.417686 -7.8240724 12.299966 -16.78033 2.1773252 17.480146 -0.774341 -23.148241 5.341115 -5.776702 8.039812 20.458944 8.234822 13.192082 -12.128932 -15.889847 2.320047 -7.166225 -4.8642373 15.059577 -5.473291 33.759 9.819644 -8.648687 -5.0233393 4.9794335 11.095949 13.308529 -5.8786297 -0.30764136 1.1015515 13.485312 9.508684 -5.6291595 4.63448 -4.801467 -1.5301542 -17.73596 -3.9144897 4.5020804 -6.2585783 -1.6606532 -3.6400976 1.9087164 0.53458613 10.604688 3.1525416 1.6111275 6.5546656 -8.24071 6.1808186 4.5050545 -1.2714127 -1.0242845 -1.0205294 3.7123806 -9.409316 6.225669 12.92667 2.7736988 -1.8295901 -4.307831 -2.151017 4.8128915 8.533046 -0.3545748 5.328112 -6.472705 -2.9621797 -0.5954541 7.763213 -2.2266018 6.719573 2.7200575 -10.262757 0.16544893 -11.4368305 -5.365143 4.9726744 -8.20653 -10.363727 0.5222129 -2.6804209 6.3848047 -3.6235104 5.611477 10.739229 5.537873 0.8133445 -7.8091164 -0.8144301 7.1508493 1.5471807 -10.500334 -7.395296 -2.8995771 -10.690344 -8.230381 -0.9673879 9.991954 0.57638687 4.156274 -5.822907 -4.4881015 0.24586083 4.1819234 9.625264 -1.175436 5.7808084 2.7375379 6.5700517 3.0525753 -18.407104 -4.4662256 -4.0736084 -6.2189946 -9.782666 -2.1774096 5.573617 -7.4008994 -2.9417732 4.9691052 3.6311114 7.6901927 5.5710464 5.3540087 -2.2985878 -0.49912283 11.9220085 21.852596 10.852307 4.9093323 0.30433285 7.820707 3.1347606 -8.256009 -9.793979 -4.0398774 5.6060038 13.792048 -11.95931 -2.2746694 -4.4333477 17.735586 5.8104877 1.9968126 -3.3752198 21.113527 -2.753067 6.5369267 -14.786845 2.009026 -6.1454024 8.770804 7.073171	Isoorientin 7-O-glucoside is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isoorientin.
101749	-6.465818 3.745823 -0.79466546 -0.16613159 -0.3339755 -9.476385 -7.186001 -3.8965173 -0.5767581 3.1412864 8.659947 -8.405947 -0.63193095 16.137213 8.10879 1.5912399 4.723902 -0.96390855 -15.456471 9.179406 -2.8539877 -4.7410593 0.6279974 -5.966679 -3.470711 1.5836878 -2.9828587 11.983425 -0.3590849 -2.3637755 5.390719 -2.3984408 4.5814133 6.0889993 3.5304222 2.7766948 -0.08110379 3.8688176 -1.4949329 -3.6740541 -2.5171406 7.351184 -1.5154698 -8.180882 4.2740817 -12.141288 7.09617 -7.3768015 3.3059785 7.540067 7.553988 -5.072506 6.2702045 1.6783824 3.8974483 2.1121879 -6.0602283 -1.833611 -5.759502 -1.8543802 -4.304058 -1.3152531 -5.1602993 8.042717 1.0131624 -5.1860995 2.546732 1.8892957 2.3128252 0.48779488 -0.16268967 1.5846721 -2.66159 3.362074 -0.5314622 -3.0535479 -11.739425 12.366315 7.7329764 7.952831 -2.1804123 -4.345796 -0.18978894 -0.91151446 2.2614207 -3.2284536 -2.7344365 -6.8979406 13.484942 -3.5941634 -4.2258782 -5.193238 2.1517873 0.651157 2.0391521 3.4177496 3.3263772 1.8390467 0.4498629 -2.5475523 1.3561685 -9.509746 -7.524631 -2.536916 6.0341725 5.6420655 -0.16352485 -11.827877 3.5763414 3.407875 -5.1722536 -1.7936803 -5.7674174 -2.4905126 11.050473 -4.7828765 2.9818954 0.9915977 2.7439651 2.5256388 5.4166536 1.5461993 -3.2289715 -0.08573601 10.246435 -14.818163 10.255519 5.478047 -7.4644294 4.724442 2.4843907 2.0737927 -10.94469 4.942342 11.823457 6.303991 -0.43369526 -1.5059991 4.6919284 9.698 -4.940679 -1.4547346 -3.2908342 2.5578732 10.491456 -9.040908 -2.1561763 2.4824789 -8.481949 3.4857507 7.160718 -2.153305 -15.062722 4.5027466 -2.3465216 4.436618 8.219805 -0.34621787 4.7938385 -10.257866 -8.452435 0.5121561 -2.719718 -2.189735 10.342681 -2.666786 11.864143 9.46845 -6.914767 -3.828823 3.8784385 4.4953218 5.5898027 -0.5487213 3.0721657 -3.745955 4.3157597 5.7803416 -6.0388885 0.65916747 2.1936967 0.8318055 -8.5817795 -5.049397 4.8571863 -4.392755 -6.52526 1.1937988 1.0837638 1.49896 1.906151 -3.3773258 2.7717352 -0.29423115 -2.6270542 -0.8550311 3.2027617 -4.5406585 1.0887805 0.42971385 5.2177033 -4.313825 4.027013 6.7296968 3.824844 0.55999523 -3.7711654 -0.44406456 4.839858 4.6460924 -2.9741497 2.622979 -0.519283 -4.292259 2.3688135 3.564711 0.89404947 6.454376 0.4822735 -3.6389093 6.1098404 -10.516812 -5.5852838 0.26565158 -7.2225795 -4.8986335 4.7574873 -1.2348553 0.29095277 -2.935939 4.8789015 11.40529 0.7972882 -3.4647503 -2.5958903 1.0431709 -3.0016277 1.0976381 -3.5135794 -3.166754 -0.72759604 -4.085415 -2.930301 -0.66606116 1.5783145 -0.85765445 3.1532176 -1.5222393 -2.547107 -1.310597 -0.10574959 6.00019 5.5972304 2.04462 -2.8312316 0.90839946 1.1618618 -7.813402 -0.6813749 -2.5057569 -5.813753 -4.062865 -5.588602 3.5400863 -6.7602253 0.09008826 -3.9182687 1.4289358 0.15797192 5.1998034 1.8947787 -6.9624634 1.9970409 5.7950006 11.584199 -3.4409695 4.8210335 4.978203 4.4081516 1.4868531 -12.185496 -7.1229506 -9.076901 9.448271 7.048701 -6.074545 4.110089 -2.3715582 8.224496 -0.6936468 -0.714422 -0.07251698 11.689084 -4.626748 2.9790566 -6.7689195 -1.9736316 -4.0655055 0.7375232 8.509527	Galgravin is a member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has a role as a bone density conservation agent, a neuroprotective agent, a platelet aggregation inhibitor and a plant metabolite. It is an aryltetrahydrofuran, a dimethoxybenzene, a ring assembly and a lignan.
56927726	4.8105593 2.0685534 -0.6828785 -1.7103585 -4.420717 0.46781045 -1.9962438 -1.4092815 1.16431 4.68917 6.642971 -4.2903037 -1.5229204 6.3361135 1.5463209 0.77711016 9.089214 -0.7896727 -4.5169034 2.807091 -1.9171191 -5.8806133 -6.077655 1.633438 -5.323423 1.4986272 -0.16458115 8.74178 -0.15037903 -4.6366405 2.317981 1.2956886 -1.8564672 3.5564997 7.5386024 -1.198363 -0.859617 3.3720624 -2.8599577 -0.84458643 -4.501682 2.730655 9.539751 -2.6519215 -0.22811444 0.47452238 0.6214421 -1.6054685 -2.554957 1.9238149 3.5030582 -4.3998275 0.9299849 -1.310068 0.020811558 7.502176 -0.97714245 6.312133 -1.5172063 0.22644761 5.660647 -4.2601852 -2.510459 9.728315 -2.8212101 -2.3745008 1.3220258 2.9105124 0.44160545 -2.5785644 -4.4769616 -0.010020662 -4.214212 -1.3184057 4.3868184 -1.9956123 1.3540709 6.7714477 2.6806357 3.6407027 -2.8422804 -1.3696886 -0.91707444 6.726984 1.698782 -4.653068 1.7848305 -4.3183246 7.7116456 -3.2277489 4.4518905 -1.0855062 -3.6801457 1.0765007 -1.2848071 5.1719584 -1.339973 0.9458297 -4.376037 -1.4725057 1.683419 -7.6023154 -4.235371 1.1757219 4.1340237 3.8706532 -4.471679 -6.0127716 -3.972332 6.188168 -4.824365 4.0879183 3.8914492 -0.73686767 5.828159 -3.2593684 0.2784469 -2.0517592 2.681462 5.653886 0.05353503 3.2973554 -2.2950056 -0.78436196 5.462474 -6.732973 4.736887 1.6558856 -1.1174564 5.701536 -0.04758107 0.85474694 -7.703969 1.3945186 5.50306 2.2366467 3.7527077 1.7659117 5.9889526 4.290959 -3.335201 0.3069076 1.1939428 2.6493287 -0.9731883 -3.799156 -6.156385 3.9428213 -0.8435681 -0.24496372 -4.480222 -0.25740427 -3.7051325 1.2927159 2.7267249 -1.0296724 2.1521904 2.7512054 3.4772222 -2.966487 -1.8757379 0.64520293 -4.7896514 -1.2831776 -8.122097 -0.46966082 6.7220063 2.0379884 -4.1808486 -2.5914192 0.0664828 3.4599419 -0.13600361 -0.18477537 -2.702845 -0.6704767 -1.6489635 4.1901317 -1.6504887 1.9430848 -3.806443 2.4004972 -5.956518 0.64449394 3.3876116 0.35990936 -2.8981254 1.4656366 0.56770587 0.5992385 4.580682 4.1532574 3.217869 -5.1996593 3.4759915 0.5541494 4.9637427 -1.5388445 2.196672 2.8249674 3.2771442 3.0104866 3.1298556 5.149612 3.6444674 3.191769 3.6720943 -0.43474287 1.1203759 4.4411273 0.37955803 -1.733391 -4.1138706 -5.177251 3.037807 0.21717037 1.6995571 -2.912737 -0.32587534 4.028684 4.3852744 -3.83549 -2.6322398 -1.509836 0.22992848 -5.0032263 -1.9246731 0.42130256 0.9107908 5.221373 -1.4051112 -0.046609804 2.8007936 -1.6391165 0.829713 2.6070137 0.5311974 0.41227704 -1.9004437 -7.749595 -2.777533 -1.0612543 -4.2942896 2.0928812 -5.5349584 -1.7308118 -1.2606574 4.8533325 -2.5608106 -3.346466 1.5067917 0.7603948 -0.18334594 2.021593 0.1384805 5.246706 2.8916416 -2.2949696 2.0958138 -0.70696664 -6.4986234 1.6437631 -3.8030226 0.46239752 -3.4024956 -4.0338745 0.70353204 -1.6446404 3.9303691 -1.449888 0.36436898 -0.823928 -3.4741454 6.1301584 4.1207843 -2.1748376 -2.482929 1.4487822 -3.0714414 -4.766833 -7.2489862 -3.0165854 -1.538211 1.5751184 -0.4570492 -4.380499 -7.8954473 -0.30564904 6.5791616 3.3156989 2.672306 -2.2938507 8.152716 2.472562 -3.0005984 -7.1534843 1.229155 -2.4316704 0.69543064 3.6182506	(+)-caryolan-1-ol is a carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer). It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a tertiary alcohol.
11860612	1.5903251 4.053159 -0.9620298 -0.05832967 0.12267723 -2.4539878 -3.994234 0.46191514 -1.2847588 0.59823847 2.3255198 -1.8739989 1.241849 5.1685224 1.1642915 1.9777725 3.2340767 2.07073 -2.4452555 3.513915 -1.9601451 -0.08236952 -3.007967 -3.284858 -0.5725781 -0.82817316 -0.808981 5.505238 -1.901232 -1.0285065 0.47584432 -0.43282938 0.9120657 1.6701857 2.7271607 -0.1562056 1.4797595 1.6733413 -1.2035619 -1.5385443 -1.3181628 0.4643069 3.0218954 -0.93101174 0.4367822 -2.8761125 3.450305 -1.7648555 -0.26731983 1.6023386 3.9341774 -0.98624617 2.1795433 0.18375917 -0.6463101 -0.43334824 -1.6524675 -1.0066129 -2.3370953 0.53983396 -0.7051865 -0.7107431 -2.0932784 3.3673697 -0.10985853 0.6551112 -1.8752223 0.14243695 0.69358635 0.0821999 -1.0855037 1.4759991 -0.2584672 -0.6810259 0.9097478 -1.6399273 -3.5441458 4.739037 3.6826875 4.0759263 0.88424814 -0.713197 0.78221565 3.032425 -1.3120098 -3.2107174 2.0156476 -3.0873437 6.0082088 -2.2851949 0.31740957 -2.436636 -1.2568395 1.3331909 -1.7277259 2.5460474 -1.3678687 -0.09871734 -3.0164416 -0.821875 -1.1006432 -3.8505034 -5.2827773 -1.0970162 3.8766851 1.4981722 -0.7267177 -4.207139 -0.85265094 3.0150237 -1.5420494 -2.813905 -0.14392048 -0.089088 5.7407794 -3.513546 1.580003 0.069068916 2.9049945 3.5697637 0.90504265 0.3201876 -2.7778616 -0.5821879 5.39412 -5.4494247 5.087213 1.9497185 1.3069571 4.065736 2.7201252 0.33578724 -5.600533 1.9837544 4.995939 2.2681801 1.9347258 -1.3355167 1.4479108 5.5935464 -1.8318448 0.10513064 1.0652412 2.4808428 3.7854645 -1.6036704 -0.9189967 2.6598473 -3.5341122 2.2076302 1.043092 0.01532042 -6.5611377 -0.4745427 0.4312733 -1.2146971 2.3356066 -0.76861763 1.5992726 -3.578187 -0.56732637 1.5487155 -3.7800508 -2.4753103 0.33061087 -3.1577377 4.389009 2.1693902 -1.3872825 -2.170405 -2.163537 0.58883095 2.8530667 -1.28339 0.22835273 -1.0233982 -0.7887435 2.1492734 -2.2939796 1.0914702 2.1254191 1.0109411 -3.4148412 -1.7668319 3.1675797 -2.1390262 -2.462802 1.0565184 -0.7279565 0.51339746 5.43908 1.0587727 1.5981715 -0.65068865 -3.2532144 -0.032504104 2.936534 -1.3596783 -0.29097185 0.42789763 3.0428705 -5.0383444 2.9304328 1.8427159 1.8039163 2.9677417 0.56725323 -0.10106601 1.6595688 4.5357704 -1.1489586 1.811255 0.5916521 -0.96679306 3.4462152 0.87316126 -0.32013404 -1.0317469 -2.114679 -1.4199367 3.7255802 -5.479809 -2.1621563 -2.565633 -2.5375717 -2.663122 1.0121132 -2.737493 1.6806221 -0.74659944 0.024975076 2.316011 3.3101928 0.2106078 -0.19986826 0.20275885 -1.1496009 1.3281056 -0.25954345 -1.1410378 0.46356207 -4.3957844 -3.3048868 0.41487408 -2.7494302 -1.9586571 1.846336 2.1451006 -2.4131932 0.6701015 2.08202 3.9304023 2.172601 0.10467851 -2.5386653 1.9321808 2.5581744 -5.7307796 1.0014023 -1.922741 -2.9826837 0.7310101 -3.9032965 -0.34661776 -5.5092134 -1.3854918 -0.8616719 -0.55318594 2.3753097 2.8709364 1.5743449 -2.6483216 -1.4525934 6.279105 5.728154 -4.170461 1.3655589 1.1605321 -2.2035425 -2.7788432 -5.5768433 -5.159807 -5.233609 3.0310085 1.7729435 -4.813268 0.2647238 -1.5173125 3.7710943 0.14168704 0.7160104 0.39787626 5.9421244 -1.1002488 0.6551874 -3.2583995 0.70439196 -2.586241 -0.18851121 2.330749	(R)-6-hydroxynicotinium is an ammonium ion that is the conjugate acid of (R)-6-hydroxynicotine, obtained by protonation of the pyrrolidine nitrogen. It is a conjugate acid of a (R)-6-hydroxynicotine. It is an enantiomer of a (S)-6-hydroxynicotinium(1+).
5319502	-0.656287 1.5284703 -1.6206445 -2.2023804 -0.59469044 -3.7756877 -3.125538 3.0877666 0.9227697 1.0925086 5.554378 -6.227943 0.3916341 8.955102 4.6541724 -1.0056739 4.732215 -0.276048 -8.33037 2.9103324 -2.442965 -4.6229496 0.6567327 -2.851571 1.7961397 -0.2472257 -0.45761764 5.3705044 -2.0426178 -2.4672198 -0.53975946 -0.8089579 3.190496 3.374832 0.41513237 3.1583066 0.3953293 2.4793704 0.48835468 -1.2871436 -0.34864968 1.1632463 0.13662794 -5.7948766 1.6905755 -0.34520707 5.5614767 -2.0337374 2.3462632 5.506221 3.436728 -0.73455966 1.7908883 3.1920545 -1.2817858 1.1434916 -4.42604 -3.4409902 -1.483943 -0.4453282 -2.1297467 -1.5900356 -1.106629 0.1392543 -1.3275982 -0.93319046 0.9531435 2.7211595 -0.42494306 2.3791375 2.912345 -1.3206035 -0.40093565 -0.1170302 -1.9692708 -3.2628243 -4.3046055 6.703434 5.76438 4.7540536 1.1394926 -2.9833267 0.89514667 0.24615848 0.5699947 -0.43233758 -0.28921005 -1.0551142 5.829925 -2.9537005 -1.2107222 -3.4680967 -0.6081737 -0.030408263 1.3987453 1.1882418 1.0716718 1.3528849 -3.2025812 0.4694583 -1.1345599 -5.896112 -4.8835497 -0.66255945 3.105421 0.702343 -0.095134005 -3.1980755 2.2584715 -1.4743202 -3.678232 -0.40984246 -1.2019314 -0.093593985 4.86443 -2.7462456 0.79346013 -1.5279489 1.4529461 5.205323 3.5999954 0.5190922 -3.8771102 -2.7948732 4.8297224 -4.8532443 3.2151036 3.0922377 -2.9282434 1.9521968 1.8551923 1.0657691 -5.309368 -0.48926073 7.068893 3.9044487 -0.78367496 -2.104543 2.7503078 6.3164253 -2.56487 -2.1137846 -2.0672581 3.7032642 6.895381 -4.4418325 -0.9447204 0.8200844 -4.4111285 -0.42931303 4.8632336 -1.6028647 -9.837124 1.836398 -2.4083152 1.4317722 3.8125598 1.2673576 -0.9944654 -5.225701 -1.0133774 0.23804118 -1.7950696 -2.9804306 5.953796 -2.209008 6.0825315 3.4475985 -1.8082693 -2.7528133 -0.28749222 1.9120514 4.5161767 -1.6876526 0.8370295 -0.92509866 3.4010537 1.2653182 -1.6853579 2.8887286 2.994553 -1.4049729 -5.7975163 -1.8033988 1.8008373 -0.9635246 -4.159007 2.7256389 -0.41413644 1.2396808 3.6887174 -0.40907758 -0.049465857 0.34450227 -4.529287 -0.8383981 1.9429632 -1.7876588 -2.0876122 -1.6154244 0.5272697 -4.7564554 1.1878076 2.178055 -1.943651 -0.111862935 -0.98538995 -2.250443 3.2763205 1.3120587 -1.4633948 4.159618 0.044922777 0.22823419 2.118093 0.23322809 -0.76213133 3.7329113 -1.357759 -2.6309354 0.9148245 -4.894252 -4.0729537 -2.0407853 -4.0894904 -1.3781708 5.1742425 -1.8491684 0.9914857 -4.63961 3.601428 6.7820845 2.2590897 -1.7545552 -3.6143072 -0.6798049 -1.1124716 1.5991142 -0.058532976 -2.2351053 1.596856 -4.520918 -4.1063986 -0.06556224 1.073223 -1.2470969 2.1978774 0.43914175 -2.7578309 0.8809083 1.1526927 4.3179326 2.6896691 0.2988578 -2.5742033 -0.3497209 1.4305776 -2.8475485 0.85371774 -5.1492276 0.82895887 -2.9250724 -3.3622355 4.070502 -5.5467615 0.50134075 -0.8794472 -0.4083158 -0.104392886 3.654147 2.8493376 -2.2488425 -0.3048301 6.5737867 5.8242393 -2.108394 2.9943597 3.936377 1.5023081 -0.94074696 -6.0678926 -3.9883451 -2.926266 4.2217827 3.7790096 -3.292349 1.3599262 0.36340582 5.3268185 1.906615 0.07194443 0.5063663 4.4243674 -2.0400016 1.1007466 -3.0613844 1.3899764 -1.3763311 0.5340906 1.9325151	6,7-dihydroxy-4-methylcoumarin is a hydroxycoumarin that is 4-methylcuomarin which is substituted by hydroxy groups at positions 3 and 4. A hyaluronan synthesis inhibitor. It has also been used as a fluorescent sensor to monitor the consumption of a boronic acid in Suzuki coupling reactions; fluorescence is readily detectable by the naked eye using a standard 365 nm UV lamp. It has a role as a hyaluronan synthesis inhibitor, an antioxidant and an anti-inflammatory agent.
122391275	2.2817922 4.130375 -1.735919 -1.3504285 -1.0205394 -8.7388935 -5.4916964 -0.39044875 2.3277373 4.9283037 8.090084 -7.3231907 -2.0587792 12.248161 5.773056 0.19936277 7.903479 -1.5859498 -10.987421 8.149676 -7.2161884 -6.3628545 -4.601007 -4.293473 -4.6370206 1.5619013 -0.23955804 13.262566 -2.4514725 -2.3864183 0.77624655 1.629793 1.5612772 6.7549195 6.519801 0.9681208 -1.0146418 5.429409 -2.5774148 -2.155571 -5.7863326 2.0771139 7.270299 -1.2089894 0.88543105 -4.031693 6.5244946 -4.579262 -1.4231912 8.057433 4.7202377 -1.7123517 5.671745 1.0785388 0.83238155 7.2269135 -4.5567784 4.7833447 -2.5647836 -0.7026476 2.080653 -4.6162744 -3.8509297 6.101217 -3.7079513 -2.3841493 1.4996219 3.3142505 1.9774228 -0.93366784 -0.80953014 1.4202797 -0.9226886 -0.3014741 1.772052 -7.192297 -6.853651 11.836477 7.7966557 6.9075804 -0.16596375 -3.8666956 -1.6049769 4.993235 2.2552736 -6.336293 0.70496005 -3.1893935 12.403075 -4.381987 2.7805066 -4.9304686 -4.720011 2.3244133 -0.22305787 2.9202123 2.1428711 -0.56854886 -4.5554442 0.25541508 -0.26043016 -8.386653 -10.279463 1.1420884 7.0045323 3.162477 -6.618794 -7.6616993 -2.2802925 4.917388 -9.317405 1.2439426 5.6372223 -1.1381062 8.116046 -6.0430255 0.7256897 0.5659128 3.4068742 9.512896 4.8845296 2.3598835 -5.6539636 -5.043007 9.378925 -9.626618 9.826527 3.5460556 -5.505306 6.121591 2.255813 0.89606386 -8.97634 2.3600986 9.356385 4.920345 5.702095 -0.3616734 5.861487 7.5290337 -7.8623114 -0.048812367 0.5715115 3.204702 5.3769455 -3.9537733 -5.864769 4.15136 -4.735328 1.8584666 2.2554986 -3.3947039 -5.565084 0.7817514 1.9823667 1.3136045 7.1139126 1.3993862 4.331184 -4.595207 -6.0349927 1.0807927 -7.004801 -1.3182473 -4.5304894 -3.4740517 9.906638 1.7428179 -3.5621414 -3.8893483 0.14610396 2.6203916 4.7223115 -0.90115017 -1.8000201 -1.1788208 1.5996101 7.350253 -2.9831512 3.6241548 -0.43498337 5.7188845 -8.198138 -1.0734625 5.802953 -0.5169661 -1.3807448 -0.28367066 1.633048 3.2192116 7.1846704 3.973565 5.218832 -1.9524608 -1.3686475 0.16703874 6.122881 -0.9768066 0.5990379 1.354495 3.816715 -4.187715 6.7436843 5.8034134 4.1584034 4.8127947 -0.3573004 0.12629591 1.8599207 6.8363395 -2.3066297 1.45948 -4.0817866 -3.431602 3.8409426 2.9233794 0.1552071 -2.6624296 -2.3899279 -1.2728589 3.7259147 -7.3112473 -5.7995324 0.51549685 -0.008193925 -7.4206157 0.20373745 0.4045138 1.2666252 1.9159493 0.69926983 4.3164253 5.089598 0.09011923 -1.1378052 2.437671 2.7155294 2.5326242 -3.1014922 -5.1223726 -3.9216614 -5.455888 -4.628949 2.0521746 -3.731135 -0.82731754 3.466743 1.7587218 -2.7657752 -3.5398576 0.9567434 5.0793624 1.2315692 3.4086788 -3.015486 4.4738455 4.3367305 -6.6813087 0.98351824 -0.6921958 -4.473812 -0.96668893 -2.7693 1.1373041 -8.030178 -5.45594 0.058980316 -0.41947734 3.2805848 3.4709098 -0.26702982 -3.4764388 -3.1348615 10.263713 11.160208 -2.707372 0.27609032 -1.0210536 0.30688053 -5.93774 -10.453056 -6.9951286 -2.2179267 4.360688 4.8603897 -9.348573 -4.441311 -2.6467404 11.040288 3.8499537 2.1974313 -3.1088748 11.927293 -0.9118819 -0.64100575 -8.214885 1.2221777 -4.262607 3.896503 5.734434	2-hydroxy-17beta-estradiol 3-sulfate is a steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It is a steroid sulfate, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-sulfate(1-).
24180439	6.1484637 10.352271 -6.02744 -4.1873593 -5.288358 -10.699642 -13.031025 1.3232454 0.9621666 10.159593 6.730255 -7.5388236 1.4729624 20.634474 7.842504 2.881574 12.578665 -0.74723446 -15.920342 14.503138 -11.426361 -13.522324 -10.793454 -7.0868125 -7.850068 3.1155627 0.735767 19.797697 -3.3312213 -9.655868 2.3974183 -2.4097571 2.827796 14.393472 14.500569 1.095287 -0.58250755 8.697811 -3.6093655 0.47999504 -5.1251936 6.991719 11.696549 -3.964034 0.4945389 -9.95738 8.106446 -6.8346944 -2.6945891 11.613467 13.825323 -8.108399 8.016429 0.47141933 6.225593 6.130617 -2.7152996 2.648933 -6.3536124 0.13077174 5.121249 -9.310536 -3.5473163 14.783779 -6.0817394 -1.0777191 -0.16415647 13.0770035 -1.1975362 -1.7094573 -1.2218046 7.971064 -9.8302145 -3.5209584 0.86528707 -8.360747 -10.870199 14.252644 9.232129 15.106068 -9.104302 -5.493293 2.543958 10.605732 5.804406 -11.082711 3.605979 -8.110291 21.650078 -8.683419 -2.5238707 -0.78795886 -2.041084 7.989443 -4.3711925 6.93879 -1.8045142 0.07079454 -8.517717 -2.8612757 1.3271879 -13.888416 -14.266494 -2.1215706 12.751575 0.7022724 -3.1010344 -13.051964 -5.898415 7.196018 -7.7751284 -3.3964221 -3.7567892 2.4017308 13.912383 -9.06439 4.191036 0.60096353 11.152813 9.421499 6.263932 0.70255005 -9.671244 -5.5442066 15.488226 -19.523207 22.093506 5.2842684 -6.539437 13.04005 12.376481 6.3926225 -20.318727 10.933583 21.073107 7.860222 3.8683422 1.5713959 9.905864 17.414545 -2.4947395 -2.1955957 -2.5649118 8.708689 11.096932 -9.706423 -6.457158 10.1512575 -11.211761 4.1587267 3.4415753 -3.4762647 -19.861713 5.7351375 -2.986645 -2.0874913 11.798115 5.5395 7.5850186 -11.439046 -13.3654 1.6945782 -11.479202 -6.207998 1.4113823 -9.073103 18.224922 11.719901 -11.96843 -7.2330074 -2.8023405 6.755769 6.521151 1.8810595 0.36115414 -5.2614164 2.1767676 11.89923 -5.7346506 3.0522642 5.9374743 1.510415 -10.463194 -3.0891018 9.269055 -9.098353 -11.2492895 4.3847547 -0.4956392 5.8902802 13.51382 6.0725846 4.3292437 -3.6100824 -6.1331296 1.006563 6.9958825 -4.1255302 1.9253955 3.9084573 3.5183625 -13.293661 8.409046 14.651973 1.3620188 4.5555906 5.592271 -2.46549 6.2274036 10.34666 1.7653835 3.439287 -0.5991347 -2.7637355 3.7155898 6.103899 -4.328771 -0.74318063 -1.567652 -6.5511765 7.4922132 -10.486328 -5.750374 -1.8156855 -8.814974 -10.0599785 -1.6709874 -1.6275023 -0.15783872 -1.1326803 4.2701902 6.6348753 5.2118797 -7.337303 1.2923295 6.6587386 4.3213468 0.99705803 -1.125942 -7.9826727 -3.4694042 -7.5532956 -7.497814 0.12767567 -4.0275917 -5.5809593 3.9518247 0.016146526 -6.7074733 -7.9836864 6.871707 8.731676 3.9097967 4.3881364 -0.34863183 6.9208255 10.335967 -13.39578 2.4024441 -2.6712224 -10.136062 -0.87911963 -15.661697 -1.9945419 -12.191243 -4.54936 2.9361956 -1.4506468 7.063414 6.4600506 3.311852 -2.5959787 -0.19141842 12.539917 10.9352255 -12.004133 3.3280587 1.9115499 -1.8554049 -6.5780396 -16.749664 -8.678406 -7.775454 10.033405 8.17123 -13.606677 -4.1067085 -2.3470953 7.7092443 3.717362 1.8336549 -2.2079015 17.274456 -2.1354022 -3.561271 -18.079014 4.589567 -5.981132 -0.53462505 10.131471	Trierixin is a 21-membered macrocycle isolated from the fermentation broth of Streptomyces sp.AC654. It exhibits antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a secondary alcohol, a carboxylic ester, an ether, a lactam, a macrocycle, an aryl sulfide and a member of hydroquinones.
135033706	1.5300697 4.277525 -3.2958999 -1.9677563 -1.625308 -6.508377 -4.0166745 1.6247439 1.9737172 2.174036 5.978964 -5.7543 -0.15278438 11.473686 5.189314 1.0661882 8.85689 -0.14299928 -10.732848 4.552242 -2.8216553 -6.84811 -0.025181942 -3.8329802 1.3337301 -0.19993374 1.3071028 9.355898 -2.5845506 -1.9203418 -0.7081069 -0.59835505 4.242371 5.3227363 3.091676 2.5179734 -0.05653362 1.8430063 -0.48044407 -2.13839 -1.0102121 0.8899874 0.7896625 -6.2418313 2.3199303 -1.2930714 6.817821 -3.5648751 2.0296597 6.599043 3.9718482 -1.5036392 3.2618458 3.7764885 -1.4439083 3.718827 -5.496309 -2.3743415 -2.8478057 -1.70766 -1.045724 -2.0411549 -2.9719574 1.7908589 -1.9479477 -2.5182147 0.8087249 5.37228 -2.7640295 3.3041155 3.4444308 -0.22732589 -1.0026836 -1.1743095 -0.63556707 -4.7251654 -6.0323467 8.9884 8.516156 7.0192857 0.3009237 -4.369444 -1.5828948 1.6355512 0.5451922 -1.3461381 -0.956681 -4.289157 8.245285 -4.480771 -0.51102114 -4.3564115 -2.0114477 0.43286553 0.7789818 3.4862223 0.9016445 1.4712995 -4.946758 -0.10825685 0.6924895 -9.406595 -8.608302 -1.1958194 6.675812 0.7839933 -2.117908 -2.7730553 0.47112814 -2.0498028 -4.541318 -0.8467649 0.3736387 -0.9846776 7.4018745 -5.2235446 0.710366 -2.0187917 3.3754718 7.5716295 4.261642 0.5435126 -4.4916024 -2.642478 7.7799597 -5.233293 5.842846 3.4350877 -5.2633476 3.2979517 2.6789112 2.2520638 -8.379133 0.19080989 10.877768 4.3350234 -0.02993983 -1.6592692 3.659343 9.929559 -4.1979613 -2.7671168 -2.6059623 4.7433004 5.821339 -3.8792782 -3.7081773 0.9243399 -5.9267144 1.3741169 6.0455947 -2.0704708 -13.847671 2.464156 -2.4148397 0.70501965 6.587657 1.7714734 -1.0671592 -6.67601 -4.2418785 1.7833581 -2.4598072 -3.2168126 3.5801685 -4.3169546 9.375393 4.143033 -2.344667 -5.1239624 -2.7359295 2.4214208 4.7106867 -2.1287107 -0.3589091 -0.42990458 2.2019756 3.366202 -1.7326156 4.625495 3.3117218 -1.7051635 -7.978756 -2.4220548 2.740061 -4.041131 -4.1190658 2.3378823 -0.3385368 2.8437238 3.8581004 1.967185 1.6688533 -0.012370616 -5.944659 1.2748352 3.9573762 -2.8728883 -1.1985474 -0.9318032 3.677913 -6.9160223 3.3416433 2.940231 -0.07386517 1.436146 -0.4113464 -2.1922896 4.142689 2.1041496 -0.36523378 5.853201 -1.1472988 -0.6545002 3.0401466 1.0736985 0.23325276 2.3304293 -1.3488865 -2.766257 1.827348 -6.3751297 -2.6534553 -0.15186644 -3.9484942 -3.3944206 4.388327 -3.1010246 0.9847743 -4.5196877 4.603899 5.4634466 3.0516634 -0.44392347 -3.3174026 0.74293625 -1.2420539 0.26772034 0.98781025 -4.3686833 -0.3676098 -5.76077 -5.061192 -0.111394845 1.194242 -0.8000037 2.5263734 1.1609645 0.3657693 -0.29003316 1.3089925 4.8498654 1.8421732 1.1654112 -2.1389673 -0.6964833 3.215401 -5.450819 1.4935597 -3.371984 -0.5448377 -4.450629 -4.835812 3.256098 -7.2924066 0.70287454 1.3807734 0.25768048 1.66531 4.1705832 4.021501 -1.776948 -0.57107747 10.460878 6.3587065 -2.0726585 3.9604115 3.7900503 1.3216282 -2.7206132 -9.782976 -5.4895406 -4.720151 4.005509 5.259531 -7.6370454 0.73526156 -0.22157368 8.116297 2.362136 -0.033243224 -0.016719647 7.6284842 -1.1278634 -0.5009985 -5.900166 3.392815 -2.3548758 2.7611897 3.5804503	(3R)-3,8,9,10-tetrahydroxy-6-methyl-1,2,3,4-tetrahydroanthracen-1-one is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3R, 8, 9 and 10, respectively. It is a member of phenols, an anthracenone and a secondary alcohol.
62751	7.0540752 6.192698 -2.684976 -2.1705585 -2.7290428 2.203951 -5.867915 1.4604964 -6.0210056 4.241088 4.1866236 -3.4170265 -0.7444839 6.3364725 -0.75553745 1.0692012 6.3784156 1.9034293 0.9171965 3.0763466 -3.0074158 2.7768784 -7.192218 -1.6107353 -3.3202345 1.2437456 -0.0002812231 8.202414 -0.7256523 -1.8175428 1.70221 2.2814968 -0.60576713 3.2884197 5.4017286 -2.8176682 2.0333061 -0.5094612 -1.3428526 -1.4824965 -5.4324265 0.7402953 9.290918 0.5117481 -0.9695736 0.64810115 4.3012824 -5.410986 -4.4375863 -2.0898209 4.2624927 -0.5416077 -0.8427661 -1.4541849 -3.2992787 4.4326177 -0.21832776 2.1942484 -3.399716 -0.5676384 5.241769 -4.212424 -2.1691012 6.72434 -0.1415627 1.9268353 -2.7954197 1.4261565 0.89445364 -1.2847424 -1.885944 2.1904104 -0.38367665 -3.0764081 1.6976862 -2.327407 0.98216236 9.828837 4.4190707 4.5156436 -3.5721536 -3.7915895 0.35216373 6.001257 2.628309 -4.4929867 1.6970488 -3.762271 12.400496 -4.145065 -0.18056862 -4.860018 -4.180936 3.434775 -3.576015 7.002906 -4.39878 -1.8313353 -4.95198 1.5245552 -0.09798848 -8.808888 -5.161096 -0.7220891 3.2141132 2.4630365 -4.301688 -4.5137243 -2.8304594 4.1728044 -1.4705325 -0.021932065 0.91591156 0.3007001 6.20006 -3.7896435 0.6892985 -1.3932947 2.4404893 5.769674 -1.2515874 0.39470533 -3.6456244 0.20915031 5.7887616 -5.8088093 5.820123 1.7990509 2.6135252 4.771107 1.8837978 1.8091161 -10.873453 5.50106 6.6422806 0.78314626 2.6349943 -1.010091 0.8412885 3.2016418 -0.8801627 1.1479502 3.2796662 4.435854 1.4992157 -1.8268719 -5.415018 7.090967 -0.79895294 3.0062685 -0.8298302 -1.1846343 -2.3934302 1.0945269 -0.5697726 -2.3134758 0.6142093 1.2785722 2.431885 -4.4090033 -0.37932375 -1.4537892 -9.503814 -2.6276097 -5.616614 -4.793206 8.051916 3.5465455 0.07142957 -3.2994754 -4.361954 -2.156672 3.7003355 -0.95906246 0.088543996 -0.6609311 -3.5318217 1.8686843 -5.085208 1.7045207 3.2917943 1.2746485 -4.424042 1.008492 4.4257364 -0.37327495 0.1402334 1.1095616 -3.9738014 1.1680561 7.316856 1.3127946 5.7856846 -3.6398313 -3.9320455 0.029072791 2.4001613 -2.237423 0.060564563 2.513218 6.3556256 -1.9529989 2.5969067 3.9551814 4.063113 4.1987987 2.927526 -1.3008378 0.14936092 6.361339 2.7186823 -1.0046005 -1.1965529 0.9288292 5.746228 -0.19806543 0.38339964 -5.9333935 -2.2585857 2.817813 6.920754 -5.7429285 -2.486408 -7.082043 -1.7783998 -3.9234903 -0.55587155 -2.5954785 -0.8225293 1.9677305 -3.7245238 -1.2766064 4.2129374 0.58564514 1.203162 3.7419353 -2.7407093 1.0902765 1.6153833 -4.474074 -2.743171 -6.15056 -6.825224 1.3198557 -6.8311157 -0.43846756 3.0535285 2.8053968 -4.596241 0.2004827 4.6003637 4.000255 5.5398474 -0.16848832 -2.2399287 4.418918 2.971237 -3.4291992 0.36521447 -6.734019 -6.265926 2.9767601 -5.090397 2.7944713 -4.652548 -3.9357123 -2.0148022 -2.1375015 4.874075 5.6412725 -0.08489789 1.0337614 -1.0660369 5.6441045 6.459124 -6.2218575 -3.6677275 -0.9905023 -6.010479 -4.8597484 -6.9169183 -5.0570693 -5.498687 1.8817971 0.24660975 -5.138555 -1.7192793 -2.902799 1.9722109 1.4141635 1.0437467 -0.43000713 4.0112185 1.7859997 -0.39234984 -5.9615507 0.49261752 -0.89906305 -2.5111055 3.5030332	Tenocyclidine is a tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has a role as a central nervous system stimulant, a neuroprotective agent, a hallucinogen and a NMDA receptor antagonist. It is a member of piperidines, a tertiary amino compound and a member of thiophenes.
255587	-2.836401 1.6165184 -0.21422605 -1.0061187 -1.2455678 -4.788897 -3.8690474 -1.7225852 -0.5707555 0.8923955 5.5202036 -3.8770175 0.69397384 6.831098 3.647882 -0.6836644 1.7223775 -0.4582278 -7.1932435 4.2112174 0.11313897 -1.5302622 0.99905616 -3.0479257 -1.771261 -2.0541754 -1.3103464 6.2135434 -0.18575397 -1.7512295 1.967213 -1.5199572 1.8073622 2.6240702 1.012192 2.7803714 0.08519001 1.8965253 1.4445677 -1.2694217 -0.19623303 4.5111103 -0.846326 -4.362543 1.4970096 -4.7180285 3.664858 -3.5055327 2.0329833 2.501466 4.5300107 -2.147585 2.2088144 2.4653654 0.744496 0.39114028 -1.5868442 -2.2702644 -3.3510323 -1.4969366 -2.0787714 -0.53526217 -2.0653994 3.7560847 -0.67802083 -1.0794079 1.0134708 -1.4189116 0.77516294 2.1762116 0.896348 1.2437104 -1.7896994 1.9876704 -1.3186073 -1.045085 -5.786275 5.4427423 3.6651192 4.4443197 -1.6344852 -2.8229752 -0.78144675 0.32557523 1.0977216 -1.8021884 -1.537323 -2.8918757 6.5803204 -0.8476859 -2.5805347 -2.4670022 1.5793324 1.2240411 1.8520861 1.4460906 2.4915168 0.0760294 -0.08352026 -1.5361619 0.5268848 -4.2555175 -3.2822192 -2.528579 -0.1349856 2.6483867 -0.35445327 -6.200965 1.8132616 2.0877833 -1.5512474 -2.3586893 -4.424007 -0.81815654 4.0774803 -1.2964435 1.8440524 1.7026894 0.36268345 1.4777746 1.7312042 0.29288596 -0.4371529 -0.10703021 4.0642304 -6.6732273 4.3556595 3.1398396 -2.5594988 2.1725032 2.4659622 0.80706584 -6.3108683 2.7094252 4.731448 2.8357058 -0.65411216 -0.43640143 2.886509 4.118842 -3.0886557 -0.9416034 -3.000155 1.4749749 6.025748 -6.3155646 -0.7613716 0.53760445 -2.6167498 1.7091587 3.2795846 -1.3890834 -7.758329 2.2222464 -0.25707582 2.4906068 3.0293105 -0.24630634 3.2292871 -4.5537367 -5.100548 0.3205634 -1.6953156 -2.0651011 4.51861 -2.1625984 5.859496 5.8222384 -3.8847084 -0.771079 2.8270333 2.326674 2.644174 0.91859865 1.9737573 -2.0330532 3.4533167 3.534544 -4.155622 -1.5557466 3.0881011 0.3162242 -3.6960976 -1.0636512 1.8856202 -1.2364615 -4.8773203 2.3613777 -0.31399408 1.115726 1.2923669 -0.7493042 1.9500383 -1.3053364 -1.18371 -0.5009353 2.6014073 -1.5965714 0.5294537 0.17351952 0.6618932 -2.5135121 1.8223591 2.7366493 0.80161613 -0.2592308 -0.63385105 0.77525985 2.7534826 2.7202897 -1.9195436 1.8636823 -0.05637846 -1.1850526 2.622467 1.4747454 -1.2958746 2.794794 1.1949115 0.0042990446 2.5948858 -3.081663 -3.6983588 0.3610484 -4.1503115 -0.7273933 4.249402 0.19224146 0.012457699 -0.8086592 2.2981813 5.91448 -0.8829872 -2.3450024 -0.25350183 1.5189413 -1.2631685 -0.30037454 -1.7324743 -0.8979109 -0.04584252 -0.21697894 -0.28744772 -1.0587642 0.12429662 -1.1067058 2.1622632 -0.050806284 -1.9455621 0.82422113 -1.2820517 2.5302937 3.2967763 -0.7703973 -2.1614215 -0.6979413 -0.2369344 -2.7027626 0.78425 -1.9170383 -1.3501152 -2.6952481 -2.5034516 1.3626205 -2.8093603 0.2706846 -2.9700587 1.3763697 0.20925313 1.9527247 1.1017852 -3.1203752 1.559379 4.9880867 5.256374 -2.5251174 2.0879145 2.0232537 2.093369 -0.506736 -6.3875823 -3.3767843 -5.275189 3.670806 3.172355 -1.8878881 4.499189 -0.48363033 3.0085213 -0.45526028 2.4063258 1.3838372 5.0569515 -2.826201 1.505342 -3.0136802 -1.3986958 -0.3753139 1.3851591 4.2110066	2,6-dimethoxyphenol acetate is an acetate ester that is phenyl acetate substituted by methoxy groups at positions 2 and 6 respectively. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a phenyl acetate.
5282284	4.1137447 7.5174212 4.336368 -12.907226 3.1353927 -6.9762487 -5.6257787 8.598111 -9.807597 6.073855 11.025456 -13.06388 2.3785586 -5.065848 -3.0320725 -6.6689725 -1.640476 10.569231 -15.961889 -1.3387285 -8.366282 -4.395672 1.4086387 -21.93098 -4.2762833 12.367575 0.33800608 15.7275505 -10.124433 -8.805308 2.372941 -8.447611 -3.06611 9.357589 13.165444 9.840541 -8.686961 24.257652 -3.783637 10.847916 -3.954059 -16.346075 -1.8623912 -5.1459794 -16.863068 -0.050264195 -4.0020823 5.9068165 -1.5640309 11.887032 12.249308 6.626402 10.149327 8.396089 7.282055 -13.132059 2.3834538 -2.190834 0.43802387 -6.072501 -3.5090935 -18.236431 1.6766192 22.046223 10.753894 1.2342364 -0.5613201 -3.4217134 7.143123 -4.0149236 -0.51597834 -2.825818 -7.346719 10.282852 -4.1015244 1.8664517 -2.037765 11.758937 3.1139708 2.4100595 -11.690913 -2.1438336 1.0822382 11.706393 3.6399438 -0.26461744 6.0919914 5.796489 22.613022 -11.129313 4.723785 10.196119 10.333792 -3.0295475 0.60616165 -2.2679167 2.8502846 -0.41671914 10.171041 12.727523 9.620392 7.781058 -8.612424 -1.6922287 -15.579984 9.160891 3.7466016 2.157101 6.243608 16.31267 -8.553676 9.197606 -14.960244 -3.3641868 2.2754712 -0.5561212 -5.031433 6.8199363 10.571261 16.251944 20.678 6.056253 -10.406361 -1.2459023 7.780089 -27.499157 13.5266 19.460976 1.7352004 12.208432 20.036934 -12.987258 -7.025383 8.630388 12.84166 -4.0993805 7.154591 5.3879457 23.029284 0.7506124 -12.81145 2.2903042 1.0831422 7.4629045 19.097961 -26.46421 -8.662464 19.6857 -15.08888 2.3918824 5.0013666 0.6294202 -11.47177 4.8169017 -9.228061 6.708055 9.624705 18.569695 26.298756 -2.020401 -17.585377 3.485344 -9.951416 -12.67978 13.924363 2.2302918 9.954177 15.9564905 -8.609955 13.941528 8.4933 14.795658 -2.8573346 1.3056724 -4.7780995 -1.2118037 23.920528 8.395205 -21.229984 -21.691267 1.4659306 2.7124064 -7.9645295 2.3376715 12.01169 8.085338 -3.0798433 1.4502728 9.497965 14.683301 3.287239 22.627424 -4.798583 -0.74888104 -0.39673647 2.4555855 2.3825085 11.784688 9.084779 3.7751217 -11.48243 -0.94016296 5.986937 5.9873924 4.3678374 -12.794578 0.7796701 -0.43209815 -0.52823573 1.6310825 -9.043929 -1.7362076 9.059042 -16.711464 -0.09059465 -1.9858282 -10.768655 -3.2052155 15.8337 -6.3516574 -5.863406 11.550709 -9.300133 9.031406 -31.764706 4.378802 -9.305503 0.37264347 -10.834331 11.936771 1.9752786 3.8745706 -8.963331 -9.027714 2.1037643 1.3400645 20.57655 0.49881497 -8.911884 0.98115146 -1.4906063 -4.991785 6.2785797 -4.772184 5.7452703 6.540283 4.1874003 -4.210363 -6.994267 14.892746 10.339326 -2.0494983 -1.6767955 2.1047177 3.7449586 -6.042302 10.927077 -13.836169 -11.659002 -6.978509 3.1719396 -9.805123 -0.55333364 -7.55257 11.328147 -0.47378314 1.3766555 -10.649758 13.0719185 -6.004694 -9.071037 -6.9666166 2.1644225 3.6472435 2.2528942 21.601984 -7.142409 -8.559044 13.342345 -7.2250414 -8.930247 -1.2972267 -6.2492595 -4.4824433 15.644536 8.224868 3.1432633 -3.9126182 11.247043 10.259322 12.888538 4.613006 11.182104 -0.9109639 8.2179575 -12.655079 8.957337 -0.42462236 6.0616345 9.148509	1-palmityl-2-oleoyl-sn-glycerol is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. It contains a palmityl group. It derives from an oleic acid.
5280567	-0.34925747 2.063601 -1.6924361 -1.9512212 -0.16497761 -3.842241 -3.6514447 3.3311336 -0.3315383 1.2712125 4.753621 -5.722927 0.35188752 8.026281 3.578202 -1.875871 3.678982 -0.15712214 -7.318821 2.5396748 -2.426238 -3.726187 0.30043167 -3.0156662 1.5881776 -0.23652047 -0.8322667 4.6148615 -1.9296876 -2.786988 -0.696948 -0.9074877 2.7965584 2.6575959 0.052210197 3.0936553 0.81383663 2.1592183 0.13490856 -0.7158168 -0.24321653 1.570061 0.9466306 -4.9956098 0.79233456 -0.6392673 5.123794 -1.7528372 1.400186 4.0324373 3.4465458 -0.42757162 1.5264882 2.8904064 -1.4438789 0.32446203 -3.3356605 -4.1758776 -1.7604617 0.1295327 -2.0059328 -0.7221457 -0.9927447 -0.33476487 -1.2666842 0.13458662 0.27253193 2.0569003 -0.4381297 1.6651673 1.9352574 -0.33363253 -0.1653461 0.14922693 -1.6314472 -2.4181077 -3.80015 5.8267827 5.0168133 4.2686834 1.2080293 -2.8053968 1.2340739 0.17910752 -0.15158594 -0.30220422 0.36829033 -0.9528207 4.8985195 -2.675832 -1.0303264 -3.6433845 -0.7059882 -0.016210295 0.9001776 0.60447 0.5504162 1.1768804 -3.4401824 0.34661654 -2.2318766 -4.889729 -4.157868 -0.9127772 2.975105 0.91720414 0.29831833 -3.4164956 2.1297107 -0.5681799 -3.2694418 -0.91251016 -1.4366136 -0.6494696 4.5663705 -2.5632102 1.7084914 -0.8795706 1.2043873 4.6490893 2.6142914 0.27743104 -3.2866452 -2.6610951 4.7283845 -4.5670114 2.7286456 3.3924284 -1.5091188 1.6607995 2.4948823 1.1470302 -4.6149983 0.09047916 5.800958 2.9620523 -0.59931386 -1.9713144 1.6755211 5.4080014 -1.6758136 -1.6955813 -1.7082818 3.5662298 6.8161035 -3.7659569 -0.51063013 1.0229006 -4.2021127 -0.46974388 4.909717 -2.0271149 -8.687604 1.4185456 -2.0201058 0.5469849 2.7649698 0.7329894 -0.4713627 -5.242456 -0.5114179 -0.21678759 -2.0970857 -2.7504187 5.270382 -1.8024355 5.4776235 3.2236736 -1.9114066 -2.576035 -0.08985291 1.3441713 4.324101 -1.3462677 1.1138184 -1.518815 3.399744 0.68860316 -1.9653598 2.0689638 3.6195443 -0.6665457 -4.7376995 -1.2592305 1.6913465 -0.10266791 -4.263398 2.1512852 -0.6268902 0.7910913 4.0958114 -1.0551437 -0.59462386 -0.17550504 -3.9340694 -1.4183534 1.7298719 -1.1283783 -1.9473996 -1.3449242 0.31840557 -4.9936 0.7049107 1.9468505 -0.9276928 0.25513855 -0.6242351 -2.125822 3.5823607 1.4770379 -1.180802 3.9848409 0.5529437 0.7986798 2.201635 0.8550777 -0.7572931 3.1882524 -1.5534828 -2.5357976 0.618743 -5.209336 -4.499073 -2.7514713 -3.9033113 -0.5629778 5.051062 -1.8492712 0.6708342 -3.8122952 2.9143052 6.8067503 2.1741517 -1.6877625 -3.1993845 -0.7136252 -1.1838869 1.562116 0.29839143 -1.7621394 1.3440852 -4.0076156 -3.545202 0.029767219 0.24673687 -1.5726742 2.4648688 0.5285265 -3.386911 0.8717552 0.9534723 3.9724674 2.578092 -0.26516983 -2.623049 -0.29996827 1.9030932 -1.7827779 0.33788878 -5.548081 0.3861503 -2.0890265 -3.2757082 4.126242 -5.311216 -0.059039883 -1.4866807 -0.487678 -0.39760137 3.4354572 2.3192167 -1.8572267 -0.22123381 5.619115 6.1232986 -2.3032792 2.595127 3.8009293 0.8483289 -0.76130563 -5.3175616 -4.24797 -2.7921436 4.6465287 2.6904514 -2.3366537 1.657911 0.2640316 4.7647715 1.449316 0.32113603 0.6562878 4.4215665 -2.301479 0.910454 -2.9515185 1.013977 -0.8229009 -0.035862073 2.061321	4-methylumbelliferone is a hydroxycoumarin that is umbelliferone substituted by a methyl group at position 4. It has a role as an antineoplastic agent and a hyaluronic acid synthesis inhibitor. It derives from an umbelliferone.
1003	1.0577663 2.59975 0.09155431 0.18627028 -0.37223244 -2.1405826 1.2468984 1.9383173 0.9607156 1.3376613 1.9199455 -0.79948515 -0.9024485 0.91878104 0.15022138 -0.7167446 0.2530632 -0.19544315 -2.6972477 2.150097 -2.2422223 -2.057069 -2.7583842 -0.1769213 -2.1052263 0.42403468 -0.44833815 0.8707207 -0.6056936 -0.926293 -0.9985429 0.099595435 1.0720494 1.042451 2.1235383 0.7312146 0.7031712 1.0040643 0.019883469 -0.34805286 -1.7412465 0.55920213 -0.48447442 -0.9106373 -1.7943974 1.1623251 1.6178131 -0.7756709 -0.59381574 -0.9146927 2.3436024 -0.92071253 1.1690785 0.9397803 2.0591826 -0.34610042 -0.24398866 -0.4758896 -1.6018066 -1.0451086 0.82005113 -0.79572636 1.138703 1.8858035 -0.09704998 0.7942898 0.26302445 0.024833772 0.9537796 -0.14563046 0.2936793 1.1942738 -2.589385 0.5093119 0.3337123 -0.011933595 -1.8288251 0.7871606 0.0007288903 0.28136757 0.062360503 -1.3448997 -0.6811565 -0.4225763 -0.7676429 -0.31160596 2.0004625 0.551052 1.324057 -0.23937915 -0.50200117 -0.5205052 0.5010785 -0.65287656 -1.0118171 0.32983035 2.8121157 -0.6888664 1.1892538 0.13741729 1.8380541 1.1872644 -1.6767204 -0.7627002 -0.896903 -0.85459447 0.122045174 0.14624281 1.636529 1.589231 -2.0811987 -0.7646585 0.13835195 0.2749257 1.8437676 0.31148732 -0.5163899 -1.1756593 0.95171857 0.5779336 1.6410633 0.04562883 -4.085595 0.59236914 0.1987093 -1.188099 1.8848345 1.9072707 -0.13542667 1.4482538 0.94947743 0.7047461 -1.9007982 1.2076099 2.57884 -0.043014646 2.7832787 -0.45098507 2.2521942 0.86758214 0.5560217 0.52569014 -0.30762744 1.3085539 2.7068462 -2.1590238 -0.57980007 2.9967473 -1.401643 0.81699926 2.2766294 0.30605578 -2.785291 -0.4935636 -0.2982533 1.3773336 1.9633092 2.0173128 1.4740556 -0.6215395 -0.4152718 0.89630777 -2.458361 0.09879272 0.5747318 -1.9605765 2.792531 0.4226265 -1.8305565 -0.14925064 1.1141106 1.7031357 1.2799747 -0.6158706 -0.41229406 -0.8498044 2.765967 1.004563 2.00487 0.2333408 -0.91408473 -0.16620821 -1.2659568 -0.5085336 0.5570628 0.121141665 0.5704517 -0.36724073 0.40987882 -0.349553 1.2656349 2.5378034 0.9987607 -0.5966088 -1.1430874 1.0328323 1.5677863 -0.30750352 -1.6250508 -0.44452298 -1.9542391 -1.2145624 2.3672905 1.7603642 1.1579024 0.8823472 -0.20434919 0.5175261 1.7405826 2.375464 0.23085248 0.4784018 -0.43318957 0.058401458 0.13834706 -0.24444257 -0.49348316 1.5133911 2.4389546 0.58145785 -1.2062497 -1.1988308 -0.37925643 1.3898278 -0.88748884 -1.8151497 -0.3432881 -0.035998195 -0.664029 -0.47489437 -0.04287108 1.6349391 -0.3796673 1.1000668 -0.6686661 -0.7139838 1.1986995 -1.0464921 -0.3587641 -0.6535556 0.75870687 -0.39815745 -0.72419107 -0.5429139 1.748874 -0.27875617 -0.61522806 -0.04286146 0.48812813 -0.55587053 0.66200316 -0.06945716 0.5575671 0.51188254 0.47524148 0.9453087 -0.25199828 -1.7791092 -0.30683103 0.3141339 -0.15494093 -0.026955746 0.09743122 -0.11220749 0.9112293 -0.8320182 0.7296254 -1.0388364 0.59707785 -0.88233465 -0.17550689 1.3018659 1.4986763 -1.8454919 1.7891656 1.2191145 0.13548812 -2.1113667 -0.23415989 0.30740523 1.3554857 -1.6241091 -1.6306841 -0.04838319 1.0891404 -2.1055794 0.58109957 -0.6131902 0.03882651 0.051530033 0.9674536 -1.2969439 0.5596776 -1.081109 0.1368217 -0.7987187 -1.1155726 1.3348385 1.2903051 1.0573695	Dihydrogenphosphate is a monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a monovalent inorganic anion and a phosphate ion. It is a conjugate base of a phosphoric acid. It is a conjugate acid of a hydrogenphosphate.
16654696	3.4475148 12.784729 2.3895836 -1.3418298 4.683924 -15.956331 -3.7025373 9.066831 8.756824 6.115801 7.4059 -9.919356 -4.766057 10.464697 4.8522944 -3.4303856 2.2223272 -1.9616686 -19.60701 7.376812 -10.410639 -8.724663 -13.745693 -3.2974908 -9.711375 1.8118104 -3.3215039 6.842833 -0.5122147 -8.249249 1.2711704 1.9290363 3.010387 4.3799376 13.043558 0.53182393 1.7185873 8.001815 2.568164 -3.7475986 -8.669078 2.322373 -3.1446848 -3.6991096 -7.3847327 1.2567072 4.3083644 0.23128572 -0.23867017 3.6851199 11.268944 -3.8439002 6.718802 5.025032 9.824159 -3.2980733 -1.8025513 -2.6177814 -7.436376 -5.998819 2.3568587 -4.71113 4.104411 3.9668858 -3.924934 0.18540592 2.2913792 1.5562924 2.1781635 0.61790264 0.80169797 2.0045125 -10.4394655 2.474435 -1.0095519 1.2535093 -10.638024 7.378569 2.7044613 3.2510564 -1.8521298 -6.1048584 0.15354635 3.058953 -1.5671692 0.5256667 10.220863 3.5815828 6.5917473 -6.4144745 -2.5762866 -3.4151144 2.7298512 -2.1436882 -5.0340047 -0.2615624 8.421594 -0.9640855 2.2419896 -1.2013166 4.8407435 2.539454 -9.48457 0.42135993 2.482556 -2.0607102 4.2792907 -1.0691649 4.237906 9.2086525 -8.654761 -0.5983656 -2.2263737 -2.8788347 13.2036 -1.3155558 -0.93566835 -0.75315845 11.540748 5.7171006 11.720892 -1.9441227 -18.21067 0.39187312 7.7036695 -11.484971 17.530825 7.6244507 -2.3600998 9.726339 2.9551833 3.0120807 -10.359402 10.397052 17.835144 2.770614 7.413042 -2.2084765 12.774149 10.4053 1.7470584 -2.5907612 2.9501889 7.2826037 15.034096 -7.3277273 -2.9045906 16.148596 -13.099991 1.3835317 10.992163 1.3755159 -16.232395 -1.1740047 -2.0108871 3.843444 12.405762 10.546077 10.8827505 -5.118995 -4.4588966 0.43158832 -13.572002 -3.4811552 3.7957745 -8.975696 19.92627 4.531248 -6.335477 -1.980894 4.9921527 2.5394676 9.69567 -6.5630627 1.1758687 -2.6154828 8.404674 1.2347294 6.900795 2.4368138 -3.8705554 0.61976445 -2.2174473 -5.342092 6.929286 -2.6554837 0.46542424 -3.40255 0.14172812 -4.853897 10.706563 3.697508 0.674291 -0.34229302 -5.314098 2.8100402 -1.067075 -5.262375 -3.3694057 -1.5768487 -1.8754401 -5.4299374 7.053966 10.297326 4.85598 3.826412 0.67921066 -4.58729 7.9095206 8.675657 1.701846 2.512799 -1.8847506 6.8676147 -2.8478804 7.24625 2.4022307 6.397761 5.3485737 -2.648866 -2.2385538 -13.531039 -4.2697372 3.1914577 -5.3228655 -8.980876 -2.1269624 -4.688496 3.4529605 -4.5378184 -1.5246166 6.8278017 0.25863948 -0.027475893 -1.4082063 0.21044204 9.3662815 -2.6135836 -1.9825829 -3.6044223 1.8894982 -5.245266 -4.1104145 -2.2916787 7.4962626 -0.30468488 0.8830854 -3.7351558 -0.079857975 -3.6017578 4.812989 4.5288363 4.1861196 0.452285 1.8401954 8.119211 -1.9655638 -13.150386 -4.265443 -2.0037086 -3.663046 -2.4465714 0.65874875 2.0268 2.320264 -3.5046854 1.2941742 2.3774176 1.0802525 -0.120951444 1.0555818 5.530473 6.791659 -3.5184932 14.468296 3.9881709 3.7357495 -7.906843 -0.11770933 4.1801615 4.90283 -7.023086 -3.556009 -0.7212733 4.9527617 -9.444601 -0.6402375 -6.9005914 2.4175014 -3.964284 5.443729 -0.8658893 7.6944733 -5.097003 2.4478087 -6.7970076 -4.4004827 3.4548168 1.34575 3.4975717	ADP(2-) is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate base of an ADP. It is a conjugate acid of an ADP(3-).
11248709	3.347238 8.802784 -4.885158 -0.49696767 -4.89052 -7.3292007 -3.3293417 -2.2018726 6.4022007 5.101805 2.8277526 -4.2098103 -3.0180445 15.911344 -0.42322338 1.2943971 11.25277 -0.9120879 -13.722978 10.90777 -2.8502629 -9.957747 -8.904441 -0.33068663 -7.9549522 -0.31106427 0.92599154 10.043817 0.9034027 -5.8958254 2.294938 -0.77700114 2.1276324 10.494791 11.700532 -0.61973524 -3.0908628 5.4994287 -7.207163 -1.8848028 -6.2973948 7.295469 8.277925 0.94619465 -2.37079 -3.1635058 3.4895062 -2.715086 -2.675876 3.2516828 7.0330977 -6.14082 5.0781817 1.1901481 0.6533201 5.3649845 -2.242297 2.8983493 -5.9599986 -3.153041 5.206559 -3.098484 -4.314804 12.734391 -5.6503215 -5.4466953 2.4593678 8.1119375 -0.5438542 -4.576144 -4.3232503 4.1418767 -3.774963 -1.0805756 4.7482076 -6.4825068 -9.67678 12.012855 6.855051 8.405386 -4.2229934 -8.029987 -0.099639535 8.044764 0.41965407 -4.452329 4.248301 -3.1561716 13.536934 -8.365193 -1.4550431 -0.16685995 -2.2321587 3.849164 -6.6114573 6.2045302 2.2040257 0.24087587 -3.2605064 -4.9469447 2.8632212 -9.09475 -11.361388 -0.42461112 11.785038 3.9882069 -2.078243 -8.98476 -6.2467923 10.252043 -6.7119117 -0.7034182 1.8065634 -3.1135871 12.385916 -7.1444397 1.1658964 1.9411966 6.507758 5.390985 4.2890143 -0.4534074 -8.709577 -1.9338254 10.718662 -14.4195385 13.66469 5.110939 -5.5931177 8.778098 3.6385403 2.5539458 -13.663431 8.533529 17.51077 2.1357276 9.034732 1.970814 7.1255198 12.841876 -2.87045 0.4345521 -0.16887984 2.168276 10.391636 -1.067756 -8.629236 10.893028 -4.881226 0.6042176 3.8880167 1.4249444 -8.969952 0.90641963 0.7499583 -0.8653604 11.443172 4.3599772 7.9209137 -7.75817 -11.927534 0.25238815 -12.747604 0.41513285 -4.856558 -7.4687705 20.018261 5.938657 -10.951189 -4.448099 1.8591404 4.700086 8.370615 -0.49648175 -1.0555634 -2.720117 4.908536 10.111474 -2.1020243 6.452714 -2.0828443 2.3761773 -8.215788 -1.2168069 4.5028553 -4.683381 -0.8914478 1.7127014 2.0692835 -0.7541356 8.593474 2.6805484 5.107724 -1.364438 1.3771367 4.915367 5.5854044 -0.8248923 0.4862638 4.100908 5.273138 -3.24601 3.6284802 6.9680605 8.358166 6.073449 4.2317677 -3.2282286 3.2942462 5.7672334 4.8949823 -0.14318407 -2.2852352 -0.18636492 1.3358899 4.656343 -0.23477954 -0.30400494 -4.01971 -2.9034967 3.7614856 -10.44007 -1.3736055 2.1179807 -5.1080236 -9.340997 -1.6805823 -1.9829832 -0.2647456 -2.0757911 4.760161 2.403216 4.979446 0.99232775 -1.9934294 2.2389338 1.2318205 0.546968 -3.980176 -6.534024 -3.7258215 -8.000968 -7.2193365 2.2466195 -0.38442472 -2.382335 2.9286819 2.1795642 -2.3732457 -6.2310038 5.3128858 3.9262402 -3.1291413 2.0272796 0.054145053 6.097122 4.327109 -7.8271065 -0.7936151 -0.48399627 -6.221409 -3.3517985 -6.387494 1.6238837 -5.5298276 -6.1112704 1.4727654 1.069654 4.161351 1.6581821 2.6439688 -1.5887337 -2.0881524 7.751649 12.048413 -0.57775754 2.496554 -1.9471127 -2.6532412 -4.1983547 -9.740806 -6.3668613 -6.1253653 5.8710155 3.3716774 -9.216379 -5.926399 0.052232843 7.116238 2.512813 0.9071181 -7.10953 18.33725 0.24960661 -0.59998554 -13.157787 1.4774079 -3.0690184 3.3889244 7.1691947	Rostratin C is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone, an ether and a diol.
178	-0.25894684 0.73647505 -1.0986421 -0.45459217 -0.8766554 -1.2855579 -0.23363528 0.33776706 -0.2878613 0.9424548 0.7042012 -1.114434 0.38832214 -1.1419803 -0.15156625 -1.5478425 0.12915614 -1.0291116 -2.10972 0.4865134 -0.124444745 -0.95251113 -0.4646564 -0.7411172 -0.44582984 -0.3242833 0.039313793 1.0984125 -0.229145 -1.6514888 -0.2719861 -0.37066808 0.32986102 1.3397738 0.9901539 0.3970433 -0.6149943 0.22634667 1.1888344 0.6815944 -0.3824212 1.2369928 -0.08492516 -0.854667 -1.4698243 0.052077033 -0.15939695 0.3408474 -0.21276478 0.9135263 0.8231982 -0.35483637 0.20038073 0.92937076 0.5682568 0.34505904 0.13244835 -1.1600983 -0.43723887 -0.99469495 0.27866787 -0.041177593 0.78289133 0.61604714 -1.9410915 1.3468766 1.0115023 0.24107288 -0.49828142 0.5745293 0.8657063 1.008688 -2.0988352 -0.34025785 -0.5176028 -0.2133345 -0.8679117 0.038756534 0.47417167 1.2087423 -0.9787746 -0.80725396 -1.2218337 1.3082922 1.1196692 -0.6646715 -0.05191264 -0.41015387 0.36591554 0.042302914 -0.956661 0.069306165 -0.39338377 1.0277084 -0.4488386 -0.00045273453 0.8499182 -0.66930115 -0.22978821 -0.73898953 1.1773185 -0.39236763 -0.4706172 -0.24270716 -0.21785292 -0.34419364 0.23833448 -0.33309573 -0.1983202 0.5751904 -0.22391671 0.00991334 -1.0277339 0.013114585 0.80220795 -0.40227264 1.079688 0.8616679 0.30190626 1.0430375 -0.3432202 0.09966523 -0.048512336 0.34332618 -0.5400789 -1.1300857 1.5595948 1.4298193 0.2962772 0.4839724 1.5487758 0.03389266 -1.6881026 1.2344109 0.78587157 -0.12521037 -0.2342261 0.64480495 2.5112057 1.0917747 0.04936353 -0.49647382 -0.5753394 0.6046943 1.5808188 -1.7569954 -1.0844953 1.3709061 -0.9754664 0.14394519 0.2081729 -0.09221827 -0.9879982 0.24589603 0.41563517 -0.053102702 1.1505791 0.4962275 0.888638 -0.96631604 -1.4968606 -0.35573393 -0.07355028 -0.8959445 0.00317806 -1.0822843 1.9920665 1.2766536 -1.5857487 0.005151376 -0.16400674 1.2381587 0.75443417 0.5788929 0.38244915 -0.80557764 1.1625642 1.7124499 -0.466182 -1.3462116 0.06440702 -0.4010165 -1.3908669 0.30977526 0.06895423 0.44281238 -1.3265295 0.21390758 0.42841294 0.08342213 1.7282112 1.2099957 0.7139436 -0.33495685 -0.31416258 0.39667767 1.2280195 0.54883975 0.70654964 0.26571083 -0.78540945 -0.66869545 0.05539781 1.0863699 -0.40517724 -0.22225021 0.57283413 0.42206168 0.3510607 1.0351396 0.17437696 0.3063023 0.0026812851 -0.69044316 1.2265527 0.54651874 -0.41889578 0.28633136 0.4681955 0.78850186 0.44831687 0.0511792 -0.92728066 0.52790755 -1.1774946 0.72699976 -0.63377136 -0.5400828 -1.2191372 0.8203069 0.15379569 0.8325757 -1.2093232 -0.18428132 0.36631882 0.9824509 0.63218045 -0.35728037 -0.35547584 -0.6031273 0.68597347 0.76564217 -0.30881476 0.29109776 -0.69852746 -0.994502 0.60775787 0.3122955 -0.6088614 -0.15421125 0.8372015 -0.48553786 -0.06630331 0.92282784 0.26408154 1.095346 0.21855433 -0.5515059 0.22043799 -0.75323856 -0.28770655 -0.8530999 -0.5966809 -0.098719224 0.2915152 0.38858262 0.26006454 1.1512414 0.9400798 -0.36882943 -1.1952944 0.010746859 0.70784986 0.96130466 0.00658077 -0.67397034 0.017574549 0.42547438 0.32947913 -0.04505384 -0.92077285 -0.16871458 0.18253607 -0.439612 0.5226922 -1.0459791 0.0061066747 0.42755103 0.1851837 -0.4873737 1.5981451 -0.7205911 0.41329753 -0.40418682 0.19817638 -1.418912 0.7808615 0.05833565 0.27168518 0.7818157	Acetamide is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid.
52952319	5.2407436 5.349327 -1.2404122 -3.38999 -5.8578873 -5.083222 -5.3785896 -2.711544 4.5850687 9.07672 7.766046 -7.4507737 -4.5544934 16.92996 4.76729 1.9630486 16.082005 -3.8034852 -13.44731 6.47991 -5.313416 -16.175491 -9.878295 0.7997774 -9.244951 4.101891 -1.4812365 16.876698 0.28126633 -7.9375105 3.02649 1.2704809 -1.784901 7.175356 14.561914 -0.7489108 -2.6037276 6.9811597 -7.2409916 -0.58785945 -9.146888 4.5167794 15.855734 -5.0539727 -2.195739 -3.338749 1.6836255 -0.4465842 -1.9444109 7.7740083 6.5988026 -7.6835246 6.3315086 -0.84424555 2.9406247 11.286154 -2.285816 10.612706 -2.1115904 -0.72580725 7.4828844 -7.722589 -3.9271162 14.924278 -4.381904 -4.870352 3.1098273 6.143171 1.0482175 -5.4124866 -6.8815427 2.4827433 -9.722745 -2.1567657 6.4507136 -5.8327904 -1.5569608 14.541588 5.4600105 6.367397 -4.7683606 -2.6797051 -0.9398916 9.212066 4.112351 -6.316446 5.655233 -7.1907597 15.1648445 -5.3203406 3.989445 -2.2728221 -5.085982 1.3342034 -1.5583589 7.166847 0.14141792 5.6599317 -5.821594 -4.0905676 4.0971065 -13.34174 -9.075603 1.4373332 9.130781 6.929192 -6.9164214 -9.529422 -4.503781 9.968837 -10.395125 5.821159 4.0267096 -2.768863 11.562979 -8.5791645 -0.030321643 -2.2841938 7.7023354 10.629177 3.6823556 5.3982964 -5.8573666 -2.2546303 11.049028 -15.276423 11.398073 3.8439424 -6.308777 10.407866 2.0214148 1.8711541 -13.81389 3.8634062 15.002565 6.516123 5.080882 2.7016666 13.619196 11.355776 -8.625994 1.1590805 0.48290083 5.1521297 3.1583369 -7.7125926 -10.052667 7.6240177 -7.130294 0.30141526 -4.14704 -2.135634 -11.375203 4.4831743 4.0857334 -2.1194923 9.432808 6.7051134 9.827896 -7.5030193 -6.4947596 3.115809 -7.0843925 -3.7267687 -12.153501 0.36118707 13.280714 3.6373467 -7.5532684 -4.3710566 2.9754882 8.678601 0.9461805 1.1751981 -5.080217 -4.3012667 -1.9245391 8.239242 -2.5018547 3.409522 -6.1547146 3.8880534 -9.780944 -1.140877 6.0888386 -2.6689463 -6.475989 3.0008364 1.5041546 1.1248175 9.3324375 6.934098 5.214495 -5.8800945 5.229754 1.2182753 8.698539 -2.0536253 1.8642309 4.348809 5.719348 1.043246 7.5780816 11.519589 4.3807144 4.6641297 5.4561877 -1.3046054 3.2180955 7.153273 1.9494338 0.20300823 -7.2753778 -8.323983 3.1339986 2.7431796 1.2171388 -1.2381346 0.498842 1.8346142 5.9941044 -7.7340517 -4.0404696 1.601163 -0.57274956 -11.227856 -3.4237828 2.7124655 2.816692 4.9596596 -0.0042255074 -0.10508042 5.821871 -4.2495556 0.736557 2.0672033 4.920502 -0.11941247 -3.528708 -12.157948 -7.1778526 -0.6605313 -7.2860985 3.5151021 -4.901829 -1.9974953 -0.58751166 6.093976 -2.625503 -7.8790874 2.4211211 2.5345912 -4.349104 3.427196 1.7965804 9.590663 6.6514454 -5.9534097 2.044888 0.94770896 -12.2919655 0.9926991 -7.1626563 -0.06501679 -6.169176 -5.551545 4.3716335 -1.1273286 6.176929 -2.638979 1.2358245 -1.9134167 -4.6605377 11.653213 8.259025 -0.38625777 -2.04639 1.701311 -3.191472 -6.4525795 -13.488081 -4.8904734 -0.48232707 2.3900409 0.37942162 -9.613855 -13.574222 -0.48975042 12.838628 5.6359243 3.8085322 -4.253583 17.624382 4.746189 -6.207039 -17.216139 2.8856726 -4.40189 2.3698602 8.545205	Rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane is a pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triol.
8470	-0.9098805 0.6209938 -1.0564568 0.69343865 -2.518825 0.7017846 0.8155825 -2.1036174 -0.11380646 0.6302347 2.8844786 -1.5214576 1.5210061 2.7470503 1.8710532 -1.0459282 0.48417962 -1.3127232 -2.9490757 3.0217562 -0.45261514 0.09075065 0.50062156 -0.36295867 -3.0926251 -0.9982405 -2.0340276 2.2008154 1.019122 -2.3506045 0.18796098 0.06679691 0.27905995 2.8601608 2.5394988 0.07517865 -1.0481161 0.0012661815 1.8073403 -1.727022 -0.13767947 2.1911042 -0.8753443 -2.0000281 0.22226089 -1.793022 1.5412002 -2.0663185 0.23727043 1.2533882 1.6740141 -1.7540244 0.3901183 1.0467125 1.3042576 1.2811044 -0.3513722 -1.3630508 -1.6432666 -1.2467533 -0.538289 -0.71426624 -0.41715175 3.2163281 -1.1702869 -0.4263706 0.85414624 -0.4170509 0.21672869 0.37192407 -1.4023793 1.1550988 -1.1807046 0.4791065 -0.48273513 0.66866314 -2.7018895 2.6996186 -0.5068141 2.0648398 -1.568386 -1.1409881 -0.27863833 1.7638714 0.3598705 -0.700895 -0.92268896 -2.0330894 3.659826 -1.0738553 -1.0316072 -0.46689576 1.6893929 0.73892426 0.6736805 1.4035829 1.7724123 -0.62205476 1.0903114 -0.88722616 1.5045208 -1.3125597 -0.77318704 -0.89462876 0.37416363 0.7659943 1.4079986 -2.3370576 -1.0314943 1.9887615 -0.63186 -0.22983909 -2.4085782 -0.36177143 -0.07203981 0.90599287 0.2791395 0.27867287 0.9673456 -0.6484021 -0.21024531 0.3772392 -0.050703898 0.56435436 0.083508 -2.8181806 1.4206692 0.07000913 -1.0366186 1.538493 1.6133145 -1.284323 -2.2095056 1.7485247 0.7311571 0.5962881 0.94844973 0.7515469 2.424839 1.3657379 -0.87002885 1.3653921 -1.8269913 -0.31956273 3.0050147 -2.538396 -1.8839864 1.8806853 -0.55563784 0.5531857 0.9563992 -0.6437023 -1.5183313 1.5522485 -0.7474656 1.6456879 0.8443421 1.0102122 1.3557495 -2.5018013 -2.2570233 -0.11869483 -0.6901314 0.7535156 1.3175955 -2.1961794 4.7671866 3.3615327 -2.701443 1.4879928 1.7699206 1.5221009 -0.040747873 1.2330111 1.1619601 -1.0491803 1.4766616 1.2045645 -0.425259 -0.96097 0.20737162 0.48297057 -0.57946724 -0.62840414 0.533899 0.11291124 -2.7042637 1.68645 -0.03237613 0.16143034 0.073618785 1.41955 1.3115363 -1.0364584 1.6283765 0.31410518 1.0008544 -1.3315978 1.6959158 0.1916287 0.48435807 0.615817 1.7560308 1.8889867 0.39450008 -0.32620466 -0.87311995 0.29390544 -0.56747866 1.5322771 -0.22988892 0.3116576 0.101607576 -0.8843149 1.3641216 0.6415871 -1.5023525 3.0387168 2.0947518 1.7246734 2.2646725 -1.6948786 0.70004976 0.725824 -1.9890037 0.17506096 -0.15738496 -0.48428524 0.35255143 0.35060298 1.9776471 3.2031631 -0.05429721 -1.1663365 0.92939824 0.13549921 -0.8836925 0.82616836 -0.5190776 -0.524755 0.29539657 -0.7809888 -0.45066237 0.23672733 -1.4540505 -0.3012122 1.1776854 -1.2670681 -1.0669577 -1.2904198 -0.65209824 -0.4646758 3.1476717 0.8013958 0.58875036 1.6088623 -0.46083432 -1.0959489 -0.58395517 -0.76444054 -1.7585878 0.13696426 -2.3746128 0.5675837 0.66707635 -0.9521965 -0.3843199 0.02739945 0.87260556 -0.39372087 -1.3973724 -0.9247902 0.8175983 0.8334372 2.0217805 -2.1744256 0.3426335 0.83366543 1.4013822 -1.0535803 -1.6762365 -0.6084842 -3.4890316 2.7014587 2.7164228 -1.10867 0.027009517 0.86178726 0.1918559 -0.39034128 1.2030748 -0.75775456 1.6613737 -2.1609435 1.4481897 -0.6682217 -0.7260087 0.21441981 -0.0687659 1.3909168	Trimethyl borate is a member of the class of borate esters obtained by the formal condensation of three equivalents of methanol with boric acid.
10691218	1.8932 5.7652516 2.77263 -7.8628273 -1.0203035 -7.2132792 -4.1628585 3.3083436 -6.3324027 5.496415 9.340038 -7.4840455 2.5831587 -1.7455955 -0.42804143 -3.7811716 2.0377166 5.45706 -11.505473 1.0404556 -3.1146784 -4.1364584 0.61955315 -11.735163 -3.343602 4.823669 1.7934959 11.6582365 -5.043978 -6.778041 1.1688073 -6.802277 -3.3049545 5.1046495 10.357438 6.9170265 -3.286405 12.5096855 -0.47141898 6.526462 -0.57618797 -7.5838184 -1.1768765 -3.7041588 -10.16431 1.0488698 -1.5410297 3.7199497 -2.0343966 7.554267 8.377349 4.355758 6.829572 5.4750333 4.246558 -7.0147314 0.4144794 -0.18328333 0.013672002 -4.1645904 -0.7651248 -10.126442 1.3361998 12.882675 2.7891285 1.81834 2.3027024 -0.8979993 5.1379905 -4.621038 1.6348357 0.46149105 -5.892988 4.5998406 -2.565571 1.4475002 -3.9874997 7.4878755 3.5929039 2.6869867 -7.3326197 -1.3262962 0.55123276 9.048347 3.3764052 -1.6346905 2.2523112 1.982044 12.949593 -7.06363 2.0751357 4.789285 6.3100266 -0.5945193 -1.3448362 -0.8682374 1.9474976 0.55587053 3.5245411 4.171431 5.6679664 2.5588703 -6.172949 -2.5051837 -8.647012 4.598613 -0.36361682 0.30214307 4.0106277 8.852905 -5.382144 2.6287003 -10.8022995 -3.1464384 1.3255597 0.22714001 -4.6221313 6.787162 6.368795 9.700935 11.997714 2.4296043 -1.4521227 -0.81775784 5.9057703 -17.458832 10.02401 14.162973 -1.988205 9.28129 11.26238 -6.1683364 -6.594519 5.5531516 9.152458 -3.661075 3.2088628 2.2331502 15.668804 3.7216036 -6.3831778 0.2485652 0.5718208 5.421545 11.145696 -17.508938 -4.215944 11.184635 -8.843978 0.56569266 0.7530512 -0.13518713 -10.134473 2.9041235 -2.9714844 2.8574815 4.583432 10.034177 16.388037 -3.3559344 -12.49046 3.7283406 -3.5432143 -7.804737 7.6747303 -0.08484776 6.3378973 9.96922 -6.449905 7.7765775 3.7671094 9.5331955 -0.10368244 3.5286953 -2.5716393 0.2792713 14.613639 6.4903526 -10.881522 -10.975001 1.0494572 1.4518712 -6.338297 1.403748 6.9604015 3.7764003 -4.237892 0.9575815 5.086059 7.9822845 3.5574086 13.914898 -0.15305872 -1.2524451 1.0347834 2.9440176 5.461299 5.7277503 5.301198 2.3294282 -4.8824997 0.07284396 3.9355114 3.301942 3.279073 -6.1119075 1.1155218 -1.2614565 2.2684138 1.0975862 -4.328093 0.24829337 5.4827385 -9.498886 1.1215571 -1.5680617 -3.703399 -4.5612516 9.019098 -3.5373547 -3.6982465 10.042156 -6.2452464 6.0551677 -17.824236 4.537934 -6.6700997 1.3087409 -6.2018595 6.6887 4.0191407 3.0798442 -4.3371563 -6.1161976 3.0316193 1.079161 11.310291 -1.3548821 -7.676971 -2.9575613 -1.4637685 -0.88825047 2.7823615 -2.664573 2.3357542 3.521558 -0.11549247 -0.6411537 -4.9328485 9.687254 8.1853695 0.7031199 -1.9578269 1.5286142 2.722966 -4.2673693 8.345512 -5.770371 -6.558925 -3.8267386 2.7366252 -6.8633556 -1.0054361 -3.8764455 4.5355086 1.7761389 2.816381 -4.146043 8.512099 -4.237093 -5.016961 -3.5185056 1.0464337 3.8994803 1.087438 12.497795 -3.305659 -2.9601943 6.821582 -4.228234 -7.2429223 3.5316057 -2.9876187 -0.54854065 8.276386 5.553539 2.1436038 -4.2505617 7.1973343 5.6569886 7.9667215 2.198168 6.5629697 -2.5526998 4.1621547 -8.015754 3.9049482 0.36534303 2.6704688 4.791776	Isopersin is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a long-chain primary fatty alcohol, an acetate ester and a ketone.
70678904	-4.1131907 16.420801 -2.0575147 -23.754925 -8.682696 -33.623936 -2.4615192 12.985792 6.237378 27.349398 19.442951 -17.41498 5.214791 11.393323 15.705979 -21.011696 19.37635 -10.770704 -59.92612 1.4326551 -8.2504835 -37.065475 -28.01396 -29.751926 -20.805758 -1.0849128 13.017427 50.37654 -11.856576 -27.140852 -0.14300404 -4.2869887 10.040998 18.638866 45.211937 14.642352 -6.8109818 27.967403 4.639361 0.38540995 1.6949625 1.1131307 -3.3349586 -19.600487 -28.403965 7.232148 -0.16870067 14.189616 -4.821795 38.94145 31.734776 -14.508126 36.182484 27.932808 38.043526 -10.490649 -12.466378 7.8405895 -9.911316 -22.487656 21.047544 -24.969574 8.947336 36.190613 -21.85333 13.029024 16.502256 -5.47419 23.68322 -8.05932 14.386893 17.340166 -52.36633 11.876974 -10.304205 -5.7992425 -44.950153 19.942862 12.347921 -7.2507477 -34.63184 -10.039217 -16.73275 16.205273 13.60888 -6.3524055 16.119888 -2.0228713 31.440248 -10.329354 -7.735522 11.719491 25.548056 13.422829 -7.9241796 -4.64947 30.268059 0.95587194 12.8076 -8.883462 25.424448 -1.329226 -38.013596 -13.341299 -3.4663565 14.233951 -7.8573813 -6.866294 17.234657 26.245447 -24.011358 12.535813 -28.260668 -4.06587 12.490362 -22.31352 -15.827286 18.12555 27.522701 40.903103 34.31274 9.290635 5.3096285 6.262431 17.913082 -64.631615 50.258507 36.347595 -20.307068 37.04939 17.691061 3.792194 -47.0317 43.04954 51.579964 -2.9475727 3.9808006 3.9443812 73.72377 43.170296 -26.127768 -2.248225 -2.1144056 27.183565 45.869785 -73.78073 -15.239492 36.457058 -54.459576 6.9430246 -3.9303172 5.1661987 -54.642227 24.394547 11.671964 -0.1818867 41.50385 47.134277 70.242424 -23.360943 -64.05871 10.355991 -25.381662 -23.932817 16.549906 -8.215269 40.80043 39.258606 -38.747707 6.873939 23.570389 43.32407 9.523803 9.091385 -20.642813 -12.490567 54.84426 44.104523 -18.964024 -21.044123 -12.422337 3.3207657 -31.855913 0.09496621 24.465712 5.0630693 -11.147725 -7.0166464 7.005964 5.817657 12.662247 41.035763 17.575071 -3.8472803 4.2821207 12.788177 22.613207 2.772964 7.50018 15.607499 -7.755351 -3.633172 21.301474 34.31858 3.4796355 -6.230875 6.9176354 -8.2351465 8.156272 13.052685 -13.5320215 4.847929 -6.470529 -27.079044 4.920743 6.4284506 2.4935894 -2.7613797 30.060324 -8.876297 -4.182722 27.108704 -23.233742 25.004688 -39.46866 4.216491 -23.267567 14.892111 1.280291 17.520193 0.7838807 10.819525 -12.574385 -16.833632 6.89067 7.2317696 22.788305 -17.501944 -31.948406 -29.977993 -4.2386956 13.081109 1.7242491 -18.09233 6.0065036 10.36657 2.2413654 -10.075232 -13.446706 18.844482 14.962807 2.6307414 -3.7286541 11.394682 9.530454 2.8392491 15.099351 -35.340828 -14.361138 -2.351805 -11.560824 -36.156387 -10.292646 -4.8104367 6.670606 12.761313 19.084969 18.920828 28.605204 -13.8287325 -11.079415 -6.2833 17.523901 8.279798 21.37806 35.876053 -8.144825 -9.195524 21.701988 10.745319 -28.344177 22.680458 -11.960096 -2.7514403 29.278208 -17.85111 -8.864773 -8.730945 42.451534 21.46388 33.735672 -3.8907287 36.516983 1.026309 4.059845 -39.339287 -1.6778338 9.126592 19.918798 12.469015	Alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate is a polyprenyl glycosyl phosphate consisting of the trisaccharide alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
753	-0.7138399 2.5927808 1.5143595 -2.277911 -0.8516009 -2.8184986 -0.5519822 0.39237177 -0.19650388 0.89348614 1.5052214 -1.9620004 -1.9504071 -0.0027808547 -0.28593987 0.21088338 0.15215768 -0.6433351 -4.020361 1.8118887 -1.8515521 -1.9506471 -1.1151874 -1.9698207 -0.676799 0.14751323 0.7056099 0.8370044 -0.2326776 -1.410672 0.9671657 -1.8099412 -1.3991365 1.1580062 2.4017208 1.7994541 -0.9666013 2.5954003 -0.55566895 0.2976001 -1.0134399 -0.6373685 -0.548507 -0.7313784 -1.213147 0.37658 -0.26753193 2.139555 -0.38936192 3.822677 1.1059573 0.73856056 1.2254447 0.10920626 0.8070176 -0.47076613 1.207335 1.5968643 -0.64875144 -1.6268848 0.14883594 -2.3881972 2.4033692 2.2512496 -0.22547913 -0.22444482 1.6198361 -0.23145448 -0.40354878 0.3713635 -0.29141027 1.5627885 -0.66210824 0.33181027 -1.1922159 -0.23632994 -0.9031203 1.9815037 0.37063035 0.6729898 -1.8784492 -0.75392914 0.16080467 0.76109886 1.3191786 -0.7296701 2.1560056 1.7649202 3.756096 -0.15520766 0.029158466 -0.601363 -0.6206419 -0.08937718 0.80247414 1.1575339 -0.30604285 1.0711039 -0.48661888 0.13308613 1.7125833 0.15892625 -1.981601 -1.588408 0.05702698 -0.3044176 -1.3667109 2.7600105 0.3839312 0.44634002 -1.202634 -0.90845907 -0.9316179 -1.2614367 1.9538994 -1.2755052 -1.8207183 1.5138613 0.82939464 1.3512747 1.3507798 1.4402341 -2.7976973 -0.3072255 0.2068981 -1.2896103 1.6007416 2.5537539 -1.3948596 0.81423724 1.0667982 0.7605965 -1.848547 1.6653533 2.9375784 -0.13102782 -0.1933612 0.26793864 4.607526 0.50949144 -2.596859 -0.13500628 0.57183015 1.6253406 4.029822 -3.2902186 -0.848572 2.7911296 -1.8687824 1.3477713 1.2205102 0.29427013 -2.858467 0.8879693 -0.19970721 0.7535104 2.6668591 2.5355577 3.3827522 -0.794366 -1.9738508 -0.45798886 -0.934879 -1.2534773 1.4074174 -0.13986012 4.1145077 -0.13464963 -1.0586702 2.008637 0.88154465 2.0814822 1.2117441 -1.1367683 -1.2827867 0.41656995 3.6371531 3.097331 -1.7600088 -2.2798634 -1.0104011 -0.7101429 -2.360951 1.0016719 1.1722492 -0.0029734373 0.78551054 0.41562706 1.3077766 0.89640033 1.442285 2.3703575 -0.5713192 0.61828417 0.080053225 1.1165373 1.277723 0.83635205 0.26855356 0.05708649 0.41499954 -0.1926144 1.3788624 1.9217198 1.3634924 -1.054802 -0.93347716 -0.5810811 0.06362641 1.254203 0.90155697 0.27048695 -0.43928266 -0.5798652 -1.1676292 0.7835328 -1.2049192 0.18854064 2.1561143 -1.8004915 -0.39325118 0.75985575 0.47391826 2.7253375 -2.910412 -0.76714486 -1.1930947 2.0114815 -0.65629864 0.8524054 0.7027794 0.8357127 -0.32674038 -0.63054216 0.64103836 -1.0090675 1.629759 0.67896897 -2.699213 -1.0222378 0.07210961 -0.7968118 0.8366856 -1.025902 3.4556708 0.78172445 -1.4463403 -0.44432306 -0.58891565 1.261939 1.8399193 1.2635194 -0.22639507 0.4945866 0.880976 -2.090481 1.2654561 -2.124834 -0.8877146 0.8379793 -0.42881554 -1.8059984 1.1265281 -0.07330989 0.7890094 -0.030183315 1.2780547 -0.29328477 1.891463 -1.5044355 0.5001805 0.37751102 -1.5347542 -0.45276788 3.1382692 3.452374 -0.54779565 -1.9551704 0.74204105 0.15446833 -0.83712864 0.3464191 0.12166264 -0.1402045 2.9637387 -1.3103176 -0.43559068 0.47887224 2.2896767 0.51708245 1.2021656 -0.83848727 3.1974177 -1.776385 0.18877903 -3.7845078 -0.9718108 -0.3449232 1.6868418 1.5283993	Glycerol is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alditol and a triol.
124079394	3.8679247 9.046631 -2.1421494 -2.6294343 -4.4165773 -6.4263744 -9.291108 -0.5470871 -0.17729282 5.4368296 7.0285435 -6.039706 -1.3899469 11.385722 1.4755032 1.7748886 9.373821 1.8353966 -5.6730866 6.530467 -3.451819 -0.88681203 -8.741702 -4.991536 -4.4681034 -0.004506409 0.49086457 12.6873865 -2.15337 -4.4000235 0.36402452 -2.4517753 0.2237428 4.4436183 6.0905323 -0.30692977 0.85298806 3.854877 -3.4988115 -1.7007899 -5.149326 2.671892 9.380065 -0.67352754 -0.90937436 -3.0319026 4.5045276 -3.5919375 -2.6796043 -1.0289898 6.2885175 -4.7028127 2.390673 -0.566302 -2.832107 2.6712391 -3.062663 2.3868163 -3.7155004 -1.4415278 3.2151082 -1.9776486 -5.658133 9.309398 -1.3360331 -1.6686949 -1.0637547 1.9345999 -0.7880776 -0.1836364 -2.4780889 1.8586414 -0.13801149 -0.63975924 3.81804 -4.268989 -2.9821012 11.171623 7.9943876 7.0879927 0.7610581 -3.4156888 0.8489867 7.432033 -0.034390993 -5.788382 3.239453 -3.2123547 13.594107 -7.0652537 1.9675498 -3.339655 -1.8224403 0.8042985 -4.8388085 5.228054 -3.253679 -0.4621557 -7.230395 0.46071208 0.06600437 -6.888262 -8.4857435 1.1626867 5.444541 3.5524833 -1.7927788 -6.432434 -4.1163855 7.705503 -2.0759237 -0.20974278 1.3885555 -3.2507193 10.195752 -5.2562184 -1.6030704 0.9425815 4.0938845 6.6051307 -0.017544426 1.238965 -5.226726 0.46031308 8.729442 -9.734723 7.925814 6.3592715 -0.6999785 7.007801 2.6127155 -1.2349395 -11.595452 3.5351827 10.815553 3.8272963 4.603643 0.81100553 5.6408715 6.8346715 -4.1993294 1.3028555 3.572556 3.2310252 5.68147 -3.9047296 -7.268986 7.7585993 -3.2386906 1.9497592 3.0264184 -2.8745537 -8.58276 0.5020558 0.9317271 -0.3593918 3.2546802 3.6328216 4.551864 -4.5509458 -5.6246963 -0.049914554 -9.651099 -2.5627663 -5.179884 -4.4806924 13.856837 3.3117104 -5.9374547 -2.9682922 -1.8827779 -0.5583484 6.931171 -0.88576144 0.17733105 -1.2117485 1.1598308 5.465144 -4.0383186 6.376193 1.0907626 2.8261251 -8.061779 -3.049648 4.705342 -2.0654695 -3.6828616 3.87356 -1.9138547 1.4430262 9.19397 1.4565369 3.75744 -4.0510755 -1.3531588 3.1170456 5.8962226 -1.8496833 2.427264 4.0025625 6.7322927 -4.132192 2.663216 3.952624 6.9998894 4.2438874 3.7536187 -5.4734526 3.6686583 5.369599 2.1685152 2.0699565 -0.6365237 -1.2955261 3.9565766 0.8584478 0.8606928 -2.7159052 -2.0828624 0.40998852 7.027024 -9.59026 -3.325081 -2.7473502 -5.800887 -4.793357 1.8141484 -3.5560508 0.9402987 0.50726724 3.1614273 3.252043 6.0997877 -0.467948 -0.004273474 1.2494287 -1.7310785 1.9826336 -1.9149598 -4.6725826 -3.341185 -9.214011 -7.8466616 1.7690282 -4.9356933 -2.412391 1.9581332 4.265642 -3.5745287 -0.89000607 6.019452 6.4593935 2.901052 -0.28364128 -1.9367368 2.456251 4.241991 -4.6279683 -0.78646743 -3.9392183 -4.337931 -2.219604 -6.497031 0.6949675 -8.142123 -4.2906475 0.29496363 -0.9605134 3.3713005 1.3883526 0.5745865 -2.2308075 -3.0266812 10.22122 9.794727 -2.1104188 -0.35374185 1.1455002 -5.9950447 -6.265258 -11.538124 -4.657117 -6.4629207 3.4996548 2.0375226 -5.971264 -5.146899 -0.2311516 6.4589777 2.6235502 0.44211438 -1.7391485 12.687768 -0.9547256 2.588961 -7.6681185 3.3200235 -2.1243007 1.8795754 6.0603905	Isopseudostrychnine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a hemiaminal.
69117	-0.9842979 3.5943906 -1.9832629 -1.2514261 -0.5355182 -4.03867 -2.5679438 2.6634357 -1.323185 1.4103178 3.4272661 -3.4634984 0.8921484 4.0933375 2.3495612 -1.0491465 3.229368 0.68356246 -6.0017242 2.7784038 -2.1554124 -3.0420737 -0.050379917 -3.9351099 -0.1430955 -1.2897975 0.7500602 4.236592 -1.8020109 -2.7502391 -0.84213907 -1.4300054 1.9086616 2.3997025 1.8861113 4.538209 2.406073 1.4427822 0.3369445 1.7129537 -1.774896 0.76476836 0.5929675 -2.6600428 -1.3658415 0.69661295 3.886118 -1.7179658 -0.8894852 1.7108792 3.9770892 0.2938646 1.4538294 2.1994467 -0.7162518 -0.00264775 -3.2992566 -2.4716306 -1.717497 -0.3952831 -0.56794906 -0.71676373 -0.3237746 1.3567104 -2.1739347 2.24656 0.5837331 1.6078584 -0.1866423 0.5120961 1.8538303 1.0599214 -1.4651126 -0.09949453 -1.4953679 -1.1847507 -3.9254446 3.2891233 4.046366 4.5623837 0.16171311 -3.27036 0.6098689 0.5029377 -0.767236 -1.3041104 -1.6979476 -0.96806043 2.8541296 -1.0550022 -0.8965069 -2.2521958 0.47829673 1.2455223 0.115542546 0.44914603 1.1135699 -1.0235927 -4.036027 -0.72176945 -0.1764383 -2.7405243 -3.7942622 -1.7862545 1.4554633 0.046397135 -0.836689 -1.663478 1.4466101 -0.89692265 -1.5722555 -1.6642694 -2.5064538 -1.72093 2.066392 -1.3094352 1.3677483 1.4274487 0.8232972 4.033853 1.4738476 -0.36580047 -2.287933 -1.6529495 3.5408463 -3.0970552 3.6258903 2.5026405 -1.1756964 -0.06949879 2.4674702 0.9718388 -4.6671667 1.0438356 3.3085766 1.9862744 -0.8727367 -3.5915294 2.758671 3.918418 -0.46351668 -0.66385645 -1.0009971 2.4459684 4.982958 -4.1279817 -1.517051 1.491251 -2.983992 0.3157193 4.1847258 -2.5184803 -6.887459 0.6999357 0.0066489577 0.29176906 2.9734097 -0.14291647 1.132001 -3.3537285 -2.1633766 1.0433705 -0.82729083 -0.86023706 3.331082 -2.3691883 5.634437 2.390712 -2.2670739 -2.4042404 -0.16413236 0.8375447 3.5072606 -1.2826239 0.79705036 -0.122372344 2.9370537 0.53323126 -2.019528 -0.024847502 3.7072566 -2.0820284 -4.363959 -1.1169504 1.7251965 -1.1101782 -3.846164 0.4428975 -0.6306068 -0.24548417 3.5262415 0.11964286 1.124253 -0.40932664 -3.0531387 -0.20389253 2.0063615 -0.87575626 -0.26646027 -0.60953915 -0.94154966 -3.9088268 0.56118166 2.3305287 0.073096365 0.840954 1.7294983 -1.4318309 4.344264 2.0183635 -0.70321697 3.740857 1.1195539 -0.41004473 3.1207192 -1.1288455 -1.0056114 0.14743079 1.2156676 -2.4249485 0.13962904 -0.94208634 -4.270745 0.34897423 -3.0607128 0.5661112 1.9201306 -0.25861156 0.2595055 -1.7004919 1.2959582 4.4327965 0.055682287 -0.6730917 -1.0067842 -0.43472096 -1.5249435 -0.98747164 -0.5217177 -0.9449577 -0.74685806 -2.6671698 -1.5471793 0.33625358 0.6620309 -1.6930128 0.9736295 1.0680385 -1.9744582 2.0293999 1.8804773 2.9121 1.6937407 -0.30883193 -2.0061913 -1.461016 2.743501 -3.220472 1.2368171 -2.5415936 -0.54086125 -3.1768177 -2.781933 -0.2057559 -4.0011106 -0.30098072 1.6307943 1.0974972 1.3426942 1.7344074 1.7279972 -0.31316873 1.2251966 5.3540483 3.5486562 -1.5217099 1.9980074 2.8576324 -0.008910054 -0.7397245 -5.234591 -2.0569355 -2.503959 2.937088 2.3988047 -2.401386 2.1627493 -0.53940684 2.3550625 0.6100081 1.6604313 -0.2181783 3.1014342 -0.77461076 0.41157442 -1.7975093 1.0840396 -0.113687 1.82496 2.162842	3-formylsalicylic acid is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 3 is substituted by a formyl group. It is an aldehyde, a member of phenols and a monohydroxybenzoic acid. It derives from a salicylic acid.
14057252	6.401957 6.3981137 -1.0913521 -2.3077908 -5.910174 -3.9401226 -5.2611113 -3.751306 1.3513554 5.743898 6.8010774 -4.7226315 -0.9837675 9.735271 -0.5038045 1.1780022 14.667653 -0.87336195 -7.2802463 4.7024126 -1.886895 -7.194997 -7.2631416 0.5442708 -6.838457 -0.8912116 -0.44914365 11.6964035 1.1196634 -2.6044688 2.6599193 0.94599605 -1.219841 6.6507893 8.863738 -2.3339925 -1.4188415 4.401062 -1.9220686 -0.55303806 -5.4815307 2.902429 11.758234 -3.4862697 -0.8052591 -5.028936 0.06631152 -2.3916821 -3.2529745 1.8651824 8.010148 -3.5183258 2.6695707 2.4381542 1.0500827 10.227559 -0.49489245 5.740006 -1.3474625 -0.73210573 6.303227 -5.797919 -5.4595313 12.912977 -2.1951883 -2.3123507 4.1085706 3.8519893 4.1443233 -1.1665419 -3.8442578 1.5005817 -5.537959 -2.0089548 3.873045 -3.8325274 -1.5223832 11.273555 4.8700056 6.607438 -4.3993964 -2.9469483 -0.9770971 8.972577 3.3725321 -6.4923162 1.9853559 -4.506848 11.582632 -3.7693903 3.1638336 -0.23508659 -5.4402733 3.4645753 -5.2042823 4.659128 0.5663797 1.1622325 -4.086634 -2.0402334 3.7677941 -9.683004 -8.37896 -0.09650996 5.9439154 5.956372 -5.1368 -8.39257 -4.6499667 8.512995 -5.773034 3.1259694 4.2458463 0.9957917 7.2843256 -4.921462 -1.4873251 -3.6784916 7.0905504 4.605474 1.1274945 2.0334415 -4.5069118 -3.481526 8.805066 -9.787319 8.755421 1.0360512 -1.3125224 7.350874 0.94420826 0.9404858 -11.044493 4.2825117 11.417146 3.9767337 4.3588033 3.8400776 7.923174 7.1942983 -3.042055 -2.2554739 0.777833 4.505229 1.9382254 -4.9333363 -6.574613 5.747649 -3.8540237 -1.2842039 -4.719236 0.83695316 -6.434426 4.277822 4.458534 -1.5663959 4.4983115 4.0364795 4.2451496 -4.466592 -5.374409 1.2415404 -4.631679 -3.0263114 -9.094569 -2.2121165 11.351238 3.3867986 -5.9318156 -4.799316 -2.197895 4.0368743 2.3070927 -1.0144912 -1.9717861 -3.490837 -0.46652222 4.7714934 -0.9091789 4.856049 -2.7876878 4.05215 -6.025234 -0.009964347 4.923116 -1.039402 -6.11884 2.2082474 4.173855 1.384039 6.80196 3.8670607 5.172077 -5.7743597 0.6452351 0.50272906 9.044177 -1.7045599 2.4029517 4.1318846 1.9416724 1.0272688 3.3797503 8.913435 3.3186092 2.7025175 5.162722 -0.32689524 2.6216238 6.101937 0.87419325 -0.8457551 -4.0088673 -7.162773 4.432543 1.9360136 -0.62866426 -4.5518503 0.9499223 4.6151624 5.8211765 -4.707356 -3.4754207 0.17762658 -2.1676192 -7.6422944 -1.7251859 -0.25075126 0.08403444 4.808575 0.23090513 0.9345775 3.995328 -2.9739308 1.7253143 6.085336 2.0250306 0.19943711 -2.3039658 -8.377264 -3.319344 -1.9189494 -7.297734 1.6390121 -6.3658705 -4.787371 0.80271775 4.505335 -4.1088696 -5.44744 3.2749994 1.4254456 -2.3825452 1.2489718 1.2695544 8.684652 5.4443765 -4.9510794 2.2448819 -0.9802006 -7.761351 -0.29149422 -3.7909966 -0.40164143 -5.40705 -5.337691 1.7232118 -1.3359917 4.8120484 -1.8063223 -0.20433716 -1.0353345 -1.7173686 9.60373 5.707301 -1.7835577 -2.1557238 2.1828809 -3.6788232 -5.3772917 -13.179445 -4.926483 -4.6751895 1.8773069 -0.73085934 -5.744076 -9.119865 -1.9326472 7.601768 1.1368124 4.3885484 -2.4059503 13.159523 4.285962 -2.5171518 -11.746931 3.1257606 -4.7599387 1.2523785 8.7431965	Gibberellin A9 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A9. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A9.
5280548	-2.0591688 4.1923923 -0.188743 -3.1335685 -2.2315207 -9.985102 -4.544851 0.024523541 -1.6831057 2.0403779 9.265985 -9.035709 2.1562696 6.917511 4.370549 -0.98158646 3.710916 -0.4776036 -12.4592085 8.348844 -3.0049381 -5.7224436 1.3606018 -8.076994 -4.2647023 -0.4517406 2.1321015 10.757679 -3.1284852 -4.6627316 1.3806603 -2.9935815 2.284836 6.2545743 3.8745098 5.4513764 0.4087777 4.9736295 1.8479125 2.3330708 -1.9224898 4.08032 -2.322365 -5.169241 0.0928241 -3.5503654 3.595453 -3.797383 1.2533822 4.2610645 6.5654955 -0.35254842 1.7830076 4.131384 2.3975081 1.1143726 -2.262385 0.63289213 -1.1936872 -2.8999064 -2.5442584 -3.047877 -0.7777283 6.623086 -1.8850579 -0.7541574 3.188716 0.3619514 2.879735 0.44051832 3.9671905 2.1477191 -4.8065953 1.7554867 -3.7947485 -2.7046764 -9.459505 8.3094225 6.064747 8.353202 -3.58814 -4.9706097 -1.4016992 2.423529 2.9542367 -4.109006 -5.7765555 -1.0165485 9.383865 -1.862392 -2.737388 -2.5729957 2.2769182 2.61624 1.7422302 1.3416308 2.8726466 -2.0187976 -2.8816931 -0.52493 3.0595033 -5.080876 -5.5105557 -4.5928164 -0.9967041 2.345872 -2.395121 -5.494639 1.718241 3.2192512 -2.5441186 -2.5352268 -7.0112257 -1.7249287 4.2562766 -1.9880424 0.5025253 4.8651543 1.8726611 4.6622005 5.186412 -0.25806588 -1.856849 -2.2848759 5.449784 -8.69434 8.534456 6.8484564 -5.803405 1.8432823 3.6976466 0.25093433 -9.493283 3.142513 7.996915 2.954695 -1.173883 -2.1204932 8.843286 5.4827137 -3.8059661 -0.08551616 -3.05459 3.2935688 9.458445 -11.964929 -3.296116 2.3237658 -2.9624777 2.127549 3.2998607 -1.5904157 -10.8087435 2.904586 0.3900186 4.04747 6.097943 2.3985147 6.9327345 -5.296134 -9.17523 1.6303318 -0.68792456 -3.3732412 6.5841975 -3.9273517 9.805727 7.879635 -4.707738 -0.4041873 1.9010627 6.0682616 4.1011205 1.1446775 0.68536615 -0.709535 8.303876 5.609462 -5.620246 -3.6088154 4.2069983 -2.5237656 -8.207709 -1.2710096 4.534129 -0.76272935 -7.8460126 2.10692 1.3729079 2.9726896 5.1700225 2.8898156 3.5839925 -1.5279939 -0.93058634 1.6459326 6.306719 -1.2837856 2.087909 -1.0525535 -0.77047765 -1.0250144 3.0669703 3.9491851 -0.34424463 -1.620555 0.34052742 -0.49741367 5.061799 3.0620384 -0.6160463 2.9683475 2.0817654 -2.549523 5.409646 0.4511815 -3.365488 0.20371926 3.4715242 -0.925009 1.9445444 0.2656397 -6.9998655 3.2867613 -7.8047967 0.13962531 2.0062938 2.7773209 -1.3349422 0.5685537 3.9594998 8.54215 -2.0415204 -4.0837436 -0.47472432 0.11069423 0.46860725 -0.70674086 -5.0525546 -1.9929054 -0.2805435 -0.9830033 -0.341504 -1.300843 2.7378502 -1.4665669 -0.044629186 -0.511377 -4.4762063 0.6171192 2.1830876 4.0934906 1.9389088 1.0267601 -3.203292 -1.9542127 3.6291857 -4.3014493 0.75005543 -2.9152033 0.061529677 -7.06763 -3.4300787 -0.14079568 -3.7593937 2.4218652 1.3469522 -0.031506263 1.8593855 -0.51494515 0.4925412 -3.23259 2.4483514 6.8391175 6.432553 -0.09544319 0.8409606 1.6319172 1.5010135 -1.8248637 -9.494133 -1.0076139 -4.047289 4.627457 5.653566 -2.0368662 4.7132645 -0.52051836 4.4330535 0.42163634 4.172549 -0.44556832 6.1836076 -4.5219975 0.6496272 -5.743171 -1.1130422 -0.953881 4.7909613 6.1935053	Sinapic acid (S)-malate ester is the 4-O-(S)-malate derivative of sinapic acid. It derives from a (S)-malate(2-). It is a conjugate acid of a sinapoyl (S)-malate(2-).
5329	-1.6260124 3.465567 -3.457244 -3.1270952 2.9884062 -5.802617 -6.3693357 3.9729383 -1.7505288 2.3910925 5.918265 -6.1658645 0.38783342 6.477234 4.2771807 -4.4734907 0.97869116 -1.0684589 -9.440722 3.622665 -5.2456985 -2.5177298 -0.9110439 -3.749569 0.42470345 -0.9445648 -0.17057478 3.9802356 -4.166307 -3.988543 -0.64877176 0.23300405 2.1674595 5.827997 -0.31875032 5.303352 1.2146103 3.1558213 1.070392 -1.9643582 -0.8434614 2.0095997 1.8230354 -1.30994 -3.1272728 -1.8557988 7.399073 -4.3423986 -1.2676002 4.8290105 4.3806114 1.200175 4.451447 3.237308 -1.0793082 0.9547875 -3.4902005 -2.3603103 -4.5158706 -2.0531325 2.2929835 -0.40167063 0.5622706 -0.702912 -4.185003 1.7104654 0.7904978 2.3482492 -1.4464436 3.1121595 2.540166 -1.0224757 -2.3234017 -0.28612962 -3.1094253 -0.4839922 -5.0676274 5.859061 7.9761386 7.6952987 1.6798341 -3.507461 0.8541671 2.0368483 -1.4602635 -0.7342355 -1.2490804 0.6886464 6.5713897 -1.955157 -3.0524364 -5.244525 -1.9501915 1.4284992 0.5416504 1.4435258 4.148459 -1.6454667 -4.533108 2.3606572 -4.072313 -2.9200556 -5.6845574 0.3823661 3.3720887 0.16101097 0.18352555 -3.7918198 2.5931473 1.0079427 -7.9908223 -0.7358272 -1.54998 -3.403032 5.348953 -1.9493074 3.478152 1.6530141 -0.22490522 7.77608 3.31385 -2.1834981 -4.815115 -3.5802753 6.716151 -3.5309246 7.103424 1.9835393 -0.41824636 3.1244595 4.5722237 0.92612135 -4.482325 3.3449636 5.4052143 0.7666387 0.0087249875 -4.2421975 2.607864 5.708692 -1.6498841 -2.0243628 -0.46355364 1.93117 8.5546875 -3.739482 -3.3314915 3.9438522 -6.1829777 -0.8565051 8.0010805 -4.59893 -5.8335934 0.27960533 -1.9313576 -1.0855005 2.897875 -0.007885329 0.57892317 -5.347749 0.16469812 -2.021812 -6.1079535 -0.12497681 5.789311 -3.3188188 7.291414 3.299623 -2.7897444 -3.2948377 1.667377 -1.9138947 6.3038707 -0.9391554 2.4112587 -1.1420683 5.052942 1.6958883 -1.9059438 0.54653347 4.0886593 1.6704309 -2.4957945 -1.6091615 2.89453 2.7885232 -3.9886217 2.390881 0.4593286 0.071608536 7.504838 -0.8918502 0.066825114 -0.159378 -3.5037923 -3.4881213 1.1832368 -1.3084393 -0.37216708 -2.287472 -0.0070809573 -9.641249 1.775722 3.9004524 -0.20198348 3.6843755 0.5273145 -1.6639959 6.9752994 4.318506 -3.0637486 7.042554 1.1855471 4.3558445 3.3571033 3.0396142 -0.37291613 3.712715 -3.3776085 -2.4305327 -0.18327132 -9.422059 -7.428254 -1.3269119 -3.7090473 -1.7030454 6.431954 -3.0107486 3.5488708 -1.890419 -0.005264923 9.4384985 1.5569704 -1.9674559 -1.527825 1.7180911 -0.21328184 1.4511322 1.3362627 -0.63716537 1.6096112 -4.3844624 -3.4265807 0.4546969 -2.1811557 -1.5902342 6.3905272 -1.6842909 -3.3945007 0.8518894 0.28160423 4.8297715 5.7120852 -0.1376752 -5.4264755 0.17030841 2.5143027 -2.6236212 0.90929997 -5.999233 0.7285706 -1.9133921 -2.5904167 5.7874393 -4.249833 -1.6509582 -1.7442977 3.4250026 -0.440632 5.9578156 1.7690126 -0.8657213 1.701748 6.2765603 8.850065 -5.566121 3.405693 3.4733322 2.959021 0.019077467 -5.444406 -5.498426 -1.2822651 7.6217065 5.1928034 -4.2469373 4.196332 -0.41719776 4.175651 -1.5536003 4.2023554 -1.2862984 5.393484 -2.7410572 0.5590302 -4.1348224 0.28404078 2.2205403 0.24341866 1.673121	Sulfamethoxazole is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antibacterial agent, an antiinfective agent, an epitope, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent, a P450 inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a sulfonamide, a member of isoxazoles, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
119058197	5.3215413 7.1822085 2.3871596 -4.601962 -1.217948 -8.801978 -4.1053066 3.394066 -5.6591215 6.472218 9.139848 -7.550164 2.687061 3.130063 1.4019948 -6.091233 3.68654 3.8391793 -13.766975 4.0181165 -4.5722013 -5.241105 -3.7526937 -9.461351 -5.760006 6.457562 3.89041 12.633998 -5.1676607 -7.212227 -1.609549 -5.5995398 -2.4921308 6.040789 12.389237 5.125857 -1.9471672 8.695361 -0.5007609 5.6090245 -1.171824 -5.649248 0.5979221 -0.26649195 -7.9993467 2.186143 -0.9843235 1.7284651 -2.004723 4.107042 7.212432 3.9105725 6.2291794 6.0399885 3.362279 -3.863792 -0.9075485 0.3645841 0.32945934 -3.9375682 1.4636118 -8.139578 -1.6311679 9.433017 2.4447598 -1.342088 2.9529521 0.8237667 5.632088 -9.172614 4.757486 0.03298126 -6.656309 1.9532522 -1.0950812 0.66191864 -6.553604 7.904878 1.3017213 3.7211175 -4.736057 -2.058465 0.17474884 8.757216 2.3238235 -1.3828726 -0.61068517 1.0795038 8.321008 -5.8808813 2.4033847 4.53881 5.828251 -1.5752299 -2.3308184 0.1564891 0.83075523 0.42073599 1.2782995 2.1192899 4.422744 0.68579584 -7.019247 -1.6579183 -5.322285 6.069504 -0.7641162 -0.53324056 4.223794 7.831804 -5.7582774 1.380975 -9.453036 -4.0646553 1.5251467 0.6682724 -4.9762506 4.040157 6.8071866 9.380843 13.142111 0.5319044 -0.7534499 0.37173742 7.35944 -18.530228 10.003087 11.0482235 -3.9710045 8.154755 9.232356 -5.801612 -5.431554 4.6609244 9.426278 -3.9766076 3.4149702 1.897503 12.386415 4.7750554 -4.0241666 0.10921268 3.2466502 6.457922 10.944906 -12.459439 -4.3066726 9.738929 -6.628808 -0.5421984 0.04076644 -0.2034922 -9.878883 1.8481069 -1.2658199 1.8562801 2.6958277 9.653034 14.155621 -2.1316757 -12.526852 5.5497746 -2.58128 -6.1256027 7.6282005 -1.1633759 6.5622716 9.780768 -4.555228 4.895006 0.6835423 9.346078 -0.5298429 2.2784557 -2.961998 2.1117744 12.785595 5.5824523 -5.205062 -6.28986 1.6598057 2.916568 -7.068273 -0.5938004 6.029204 2.6248767 -4.186754 -2.1713216 4.6709404 6.545334 4.0086927 11.269759 0.7382131 -1.6987225 0.98917675 6.614469 5.2975955 3.6798215 5.9523554 1.6576654 -1.759053 0.6260597 2.8073988 2.8842914 4.1844463 -4.558314 0.36461383 -4.4799 2.3399878 -1.0636193 -2.2861624 0.47968394 3.7662554 -8.828547 2.4339194 -2.1436543 -0.9423096 -6.418682 5.5559525 -3.5759976 -2.2058282 6.3201547 -4.4307585 5.495569 -14.2618065 1.2744341 -7.9793 -0.34541583 -3.91271 5.8439937 3.718993 1.9130158 -0.113122344 -4.210889 2.9227357 -0.98472387 10.508127 -3.8262377 -7.750773 -7.346438 -1.9711848 -2.141633 0.5653569 -3.6140378 2.1526423 4.7272997 -0.6189341 -1.3165944 -3.9156792 7.1447706 8.319201 2.8907018 -2.2641113 2.3826048 3.4156473 -2.0154574 8.270918 -4.2224145 -8.842962 -5.0158753 3.516244 -6.7460213 -1.5684913 -3.025728 2.9011815 1.9586253 6.8413634 -2.743398 8.899438 -2.524423 -4.9000463 -1.625332 2.4757814 2.5930617 2.046511 11.348594 0.8127246 0.15433879 5.3701034 -3.8371983 -6.417161 3.5485706 -4.023453 0.43200687 8.4643955 3.5430343 -0.37547156 -3.4583437 9.351373 5.1707063 7.3260665 2.1034858 7.162008 -1.3160893 2.7835944 -3.7399068 1.1717788 1.2161336 3.7676451 3.868836	(12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoate is a polyunsaturated fatty acid anion that is the conjugate base of (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12S)-hydroperoxy-(14S,15R)-epoxy-(5Z,8Z,10E)-icosatrienoic acid.
135926531	-0.7834122 6.610921 0.53506523 -1.5223647 0.9583533 -11.898805 -3.3854969 4.690613 5.9277334 2.011035 2.5410798 -7.2357187 -2.953547 7.735584 2.2354715 -1.60212 1.1210287 -1.1183171 -13.003081 5.052324 -7.1582575 -5.6365995 -8.302722 -4.113554 -4.647942 0.8522391 -1.1754316 3.8111098 0.20764259 -4.834002 0.94318485 -0.10090445 3.1656146 3.0507772 8.522472 0.7119116 1.095255 3.8789153 2.82091 -0.15118487 -4.2478304 0.40543297 -1.2405572 -0.7348656 -3.808734 -0.18797517 1.8437696 1.6216587 -0.4654598 4.8895802 6.7520814 -1.9942741 4.52414 4.048245 5.7626953 -1.8355654 -0.8256289 -2.053724 -3.9906945 -1.7671226 -0.2110235 -2.025421 2.0806625 0.7322528 -5.110617 0.82503754 1.1501981 3.1012893 -0.07558267 -0.57093346 0.6919721 2.008859 -5.3028064 -1.1931647 -2.6335897 -1.3365045 -7.500835 4.708857 2.3961883 4.010137 -2.272466 -5.231756 1.3255937 4.7981744 0.26608002 -0.3521261 5.265535 2.8163102 2.880362 -4.4377413 -2.0735078 -1.799198 -0.36057758 0.48690674 -2.8633447 -0.56172323 2.3322346 0.9987521 -2.335854 -2.3188312 -0.028378256 -1.4449041 -7.1889434 0.22837178 5.706293 -1.4085938 2.2690766 -1.1387281 -0.17589018 5.2673798 -3.7571914 -0.9709768 -0.311377 -2.1584392 8.010597 -3.9370582 1.4047846 1.6411433 8.71954 5.382905 7.0126414 -1.7234797 -9.822351 -2.5546038 5.70757 -7.188554 12.041443 4.132397 -1.74434 5.4503374 2.8786314 1.1009104 -7.697079 6.8572464 13.555118 3.5156274 4.1259274 -2.4868789 9.627003 9.560093 0.39931458 -2.7505598 3.8655849 6.404274 10.799706 -4.1852784 -2.9133704 8.631232 -7.937737 0.19849199 6.173838 1.162037 -11.259286 -0.95529425 -0.81328547 0.19518714 9.864547 3.1214132 6.415761 -5.046288 -5.0256376 0.7910172 -8.259109 -3.1128287 2.4349265 -8.208467 14.735227 3.8242495 -3.8102844 -1.7783384 0.8331913 -0.60717744 6.7821217 -3.9170966 2.7597687 -1.4881762 2.7669568 1.7081302 2.4296064 2.3317788 -0.012992866 0.021870978 -2.2151017 -2.7042828 5.1906652 -4.9033065 -2.1158757 -1.1787044 -0.7529865 -2.989631 10.172076 1.0592148 0.35639146 0.48337668 -4.3246846 2.1716154 -0.4715743 -2.927555 -1.0570935 -1.5744722 1.6896691 -4.322342 3.8993828 7.1603107 0.57388204 2.837621 2.7023184 -3.352 4.533682 5.606912 2.4200583 2.9292243 -0.63156796 4.846581 2.1260014 5.559419 0.567241 2.1569252 -0.6580554 -2.3752484 -0.057024486 -9.991942 -4.0916 0.82345665 -4.7299094 -5.9041734 -0.77909577 -3.7437081 2.5123832 -3.7811317 -2.2781148 4.106462 0.5569549 0.0012826994 -0.5833223 0.3637905 5.0423408 0.34428924 -0.102734745 -1.6353005 0.7067684 -5.962507 -6.1626606 -0.5449128 3.7060628 -1.0732312 2.6193247 -1.0889369 -2.4466708 -2.5009425 5.727251 4.360381 0.58101845 1.4878757 -0.15011583 5.3412676 0.9967958 -10.305479 -2.094599 -1.3293812 -3.1917684 -2.5538094 -1.0900085 3.2214289 -2.6795056 -1.0830536 1.6832653 2.0235682 2.0286312 0.58835524 1.1315897 2.7873583 3.5634003 3.0309231 9.138993 1.3135936 4.152994 -2.3886404 -1.2069303 0.7643747 0.008124322 -3.8681288 -1.1647756 -0.10365547 4.179126 -5.8627915 -2.5147812 -3.7525606 3.8363674 -1.730108 4.0699606 -0.5832502 7.436357 -3.2866428 0.22597012 -5.669703 -1.3619555 -1.2539835 1.7118498 1.5932223	9-riburonosylhypoxanthine(1-) is a hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is a conjugate base of a 9-riburonosylhypoxanthine.
86289855	1.928677 4.9807973 1.1227608 -6.7344046 1.7591633 -9.859287 -1.4494776 5.423321 -0.88345796 4.1699257 2.703337 -8.853023 -3.5830245 0.3531983 -0.23295018 -1.9775686 0.6318921 2.3891313 -16.296398 3.8703883 -7.758212 -10.212645 -3.0807185 -13.810342 -5.7490363 7.5180674 1.1068993 10.733102 -4.620756 -5.944332 1.6652699 -4.465242 -0.23643036 8.212709 11.688789 6.146999 -6.378304 16.498142 -3.9920783 6.0641284 -7.325414 -5.8295527 0.074765965 -0.49965575 -9.632552 -1.008455 -2.3634498 3.9121456 -0.10649599 12.826063 7.692884 1.6502848 7.867711 3.5205727 8.253669 -5.5277343 0.7976393 2.8685231 0.31723794 -3.0637276 -0.5035548 -12.0343075 2.1729658 14.143452 3.600063 -1.0004308 0.8522529 0.4655097 2.5387583 -4.6769695 0.11165118 0.8039135 -7.637583 8.190959 -1.5085375 -1.6770464 -5.9642234 9.331462 1.4239969 3.4973438 -11.531544 -4.675674 0.33315518 6.815007 4.459212 -3.823261 5.4570494 3.0722425 13.922845 -6.0224276 1.136965 5.7215548 4.8128777 -0.56551194 -0.23509675 -1.7052469 2.1569984 -1.4417697 4.3800173 4.611093 8.032022 3.4538662 -8.24689 -3.0027137 -3.030203 6.660477 -1.5945184 1.6238475 2.2742493 10.861531 -7.5648365 5.803975 -5.444822 -1.2180506 6.6555176 -5.209479 -1.8232467 5.6948004 8.216945 10.205387 11.804402 5.06445 -11.077652 -2.4240894 4.358966 -18.624495 11.24633 11.519055 -5.264747 6.4795303 10.172727 -5.3618927 -8.926114 8.483923 12.199999 -1.4416333 5.6493263 2.8045003 16.629644 3.1856532 -9.469558 0.7655237 0.022442373 6.177168 15.861395 -14.9677 -7.7210484 15.315232 -11.138676 2.649766 6.0733004 1.1724029 -8.69455 3.2379582 -5.6686144 5.804801 12.388415 12.748614 18.154003 -2.2510848 -15.021426 1.8369718 -7.7567053 -6.684484 6.7059507 0.08957365 14.613284 11.1468525 -7.4411597 6.0854516 5.9975204 11.438686 1.2211003 -0.3489657 -3.2597613 -0.8172987 16.815022 8.941931 -12.420264 -12.593241 -0.98742425 0.89545244 -9.001714 1.6721267 7.3793902 3.7000954 -2.5831513 -1.9889485 6.380638 8.542908 5.969417 13.985783 -2.1086478 0.17847338 -0.4243693 4.2569623 1.669719 6.73377 6.054702 2.3055346 -6.7538543 -0.57613176 5.48388 8.078132 4.0033813 -8.058011 -0.15661223 -0.33102354 -0.07169678 3.4787 -1.1681255 -1.5943717 1.0405823 -10.012296 -1.0658091 1.8182703 -6.899287 -2.0627148 7.9296613 -5.7528863 -3.6365902 5.0015945 -4.2632084 7.135535 -18.36232 -1.3821754 -8.232902 2.5588586 -4.563432 7.7766695 0.65783066 2.562399 -3.9986753 -3.537904 -0.2555899 0.46777788 14.148433 1.0193577 -8.327495 -2.0997903 -1.889324 -3.5993147 1.9973929 -2.0843012 7.3459206 3.3643198 2.1169071 -4.013857 -4.6856422 3.7663395 7.9340315 0.58209604 -3.0957727 4.7023597 1.9187803 -0.16069181 7.1697783 -11.872935 -7.7918835 -1.7785771 -2.2286003 -7.123241 0.050663233 -4.243177 5.2720346 -1.4371141 3.1777046 -6.331629 9.554234 -3.4567964 -4.957884 -2.7875261 1.4468224 1.3974099 6.5456514 13.060709 -4.818339 -7.734546 6.3259563 -2.820314 -5.408138 -3.0097606 -0.47821411 -2.296356 9.358762 -1.3996487 -1.3791432 -1.587166 9.74696 4.624337 7.1598244 -1.3840168 11.732554 -1.7478935 2.9022548 -13.423828 4.6059675 -1.9750627 6.463576 7.2289243	Bhos#34 is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).
136171438	-1.7353681 6.122239 -3.2634106 -2.4312997 1.4200399 -7.4403987 -5.279152 4.7133317 -2.697567 1.6765026 4.7961226 -6.0950108 1.73517 8.061958 3.3229823 -2.1285071 2.2288518 1.9044207 -9.5222025 3.6604574 -4.596656 -2.7091887 0.45661908 -7.0166874 0.9045582 -1.8011591 -0.70403475 6.0549846 -2.163184 -3.9264238 -2.1032388 -2.0788753 4.13106 3.9948273 0.2348847 4.8282337 2.9105282 1.9313439 0.39575657 0.005463779 -0.7119901 3.028363 1.0753739 -4.6701045 -2.58929 -1.8731924 6.9331336 -1.9196844 -0.79697245 2.5546367 6.3985305 0.31120038 2.2758234 4.0173264 -2.1749513 -2.4138126 -3.5314972 -6.5591846 -4.6786942 0.5846071 -2.163718 1.504365 -0.05863545 0.5513556 -2.7577398 2.0530694 -1.7295277 1.5030473 -1.6331322 2.971908 1.0007179 2.37009 -2.184816 0.09914699 -2.6149185 -1.9334998 -4.8887024 5.7191706 6.306248 7.1504617 2.0807142 -5.5281115 2.140005 0.26252913 -3.3867297 -0.8795561 1.5315477 -0.88645184 5.11597 -2.1844454 -2.1977155 -6.2461877 -0.1701901 2.1713257 0.3338051 1.4988246 0.17540516 -1.2984022 -7.277277 -0.2296429 -3.4561448 -3.5727904 -6.2793345 -2.82104 5.186956 -0.02558057 0.81978065 -3.8874927 0.771953 1.2954073 -2.33292 -4.8888927 -4.666115 -2.6966844 7.3423567 -3.853163 5.679061 1.1235123 1.1423703 6.266059 1.7894313 -1.7206386 -7.3198667 -3.091285 8.532502 -4.3882065 5.8756185 4.908979 0.9811049 2.1190386 5.4965296 0.87736607 -8.879809 1.4028134 7.608635 3.4539306 -1.7421267 -4.828907 2.037993 6.270466 -1.4015751 -2.278541 -0.42180395 5.715933 9.4339 -3.6115153 -1.1302639 2.3080115 -6.5399375 1.3907617 8.782784 -3.3100846 -14.048133 1.1020916 -1.6733711 -1.0073311 4.852313 -0.6940601 0.291467 -8.643347 -0.4016927 -0.78144234 -4.9240174 -2.998811 5.3639255 -4.8182135 10.119165 3.8714728 -3.3545594 -3.894291 -1.0290854 -2.654253 6.920603 -1.6671824 4.1187005 -3.367061 4.0786443 -0.89610493 -3.3550277 1.7938238 7.280418 -1.5173672 -4.4226875 -1.4497102 4.924408 -1.8021421 -7.383126 3.2468755 -1.9916369 -0.838693 9.664349 -1.8162025 -1.3299112 -2.793164 -6.7163696 -1.5784988 3.9345098 -1.0146568 -2.340949 -1.9619157 0.8477436 -10.060231 1.9700454 3.3793101 0.96629775 2.382346 1.6226956 -2.4793236 7.8627687 3.2393923 -0.21153802 8.111058 2.878609 3.610599 6.473541 2.5438397 -2.2027175 3.2065477 -1.6513361 -3.404538 1.9601675 -10.0411415 -7.176423 -3.9719758 -8.34234 -0.060941756 6.5069017 -4.100918 1.3401586 -4.088205 1.3154244 8.695568 1.2261703 -2.320057 -3.197345 0.44457144 -1.6353228 0.6681442 2.4701319 -0.9932385 1.7175682 -5.8706737 -4.0836596 -0.09510233 -1.1845548 -3.177076 4.2510395 1.136806 -3.4247785 3.0646167 3.481646 5.4884815 3.2726774 0.11934677 -4.858482 0.707208 3.2693653 -4.5563684 0.77520406 -6.647721 -1.1881812 -3.608115 -7.150694 4.322757 -7.2805133 -0.20339301 -2.7038257 0.87205565 0.8006861 3.5846171 2.7656603 -0.57125425 1.1253119 7.9088144 8.964058 -4.1254807 3.830792 4.386585 -0.073145494 -1.1405475 -6.2036815 -7.197586 -3.7110643 6.0256953 2.5160494 -3.0709946 4.0798063 -0.69034845 4.257482 -1.7805983 1.0017729 0.9468809 6.468584 -3.0785162 1.1771417 -3.5813386 1.9809287 -0.0712598 0.9185781 3.6074626	Penipanoid C is a quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a quinazoline alkaloid and a member of phenols.
70680327	5.7149124 20.670355 3.9848995 -9.328712 6.7998457 -27.267847 -2.3592377 17.52588 4.4098105 13.708173 15.565588 -18.653646 -1.1389217 7.389691 4.5601635 -9.379833 6.657228 -0.029416203 -36.094795 14.399748 -22.212654 -20.226452 -19.970945 -21.631296 -16.974203 9.693917 5.113762 21.982811 -9.419897 -16.250082 0.23881231 -2.5633736 2.9948728 18.377249 21.633366 10.545795 1.6132993 24.091782 -1.5001273 6.8680553 -13.23207 -2.0617006 -5.4047194 -9.040052 -24.398731 -0.7119154 6.6245646 1.4562492 -2.3312976 13.539556 22.848862 0.7177113 14.013144 13.627415 20.08601 -7.507319 3.7258952 -1.6109493 -7.706316 -14.602713 2.9654226 -17.118015 12.769788 21.744806 -4.3692536 -0.47351646 6.4986544 2.901207 6.5838614 3.271682 0.7790658 9.116628 -23.96406 11.12583 -1.8878186 2.0497384 -19.92077 11.6048355 6.6487703 8.579137 -11.250702 -10.172111 -1.6280115 12.195413 3.7233198 -3.8934572 13.212109 7.792165 21.453342 -12.884331 -4.7341146 0.7534465 9.634857 4.171897 -6.298639 -0.11663076 14.735669 -2.642201 6.519469 6.0838923 12.119044 10.129351 -14.029246 -2.73039 -4.361464 -1.1560625 0.65889937 0.110430166 8.522155 25.818832 -19.578691 -3.1758504 -16.550095 -2.6879506 13.760468 -3.433701 -2.3356123 4.2438235 14.264801 18.230366 21.12293 0.91196346 -27.848843 -0.49855173 11.59772 -27.4249 32.324448 19.824907 -3.9295216 22.363098 19.122095 -2.4194267 -20.556473 21.618334 29.294369 -1.0671096 8.832522 2.2087948 33.98211 16.393242 -4.754691 -5.1808696 3.7703338 19.521763 31.323229 -29.991884 -9.375573 29.724922 -27.0846 4.526958 17.131613 -0.4162199 -27.056585 6.0062747 -9.568539 6.518359 21.990906 24.548004 29.772774 -13.061622 -18.38577 2.1693473 -24.243061 -13.684587 10.460194 -11.184475 32.81723 15.6377125 -17.834997 -0.033002764 7.273247 15.759046 12.362142 -5.494983 0.0756993 -7.9288926 29.94763 12.705786 -8.76989 -10.926074 3.7164798 -2.6305435 -9.131214 -0.80965436 19.130821 4.368217 -3.971912 -2.9610558 4.2779255 3.4056456 17.827168 16.959738 2.6931748 -6.4170437 -5.63466 7.3683968 3.8391168 0.37443498 -0.42221534 -1.7539675 -11.871539 -10.683275 14.066414 18.13506 3.1229603 -0.44667754 3.5772603 -3.1064713 12.218031 13.697613 3.5982757 3.168145 1.4151641 -0.52057254 1.2632618 12.122899 -9.353343 7.469684 16.052343 -2.533415 -5.1536736 -5.5432973 -10.917331 10.197665 -24.33208 -8.581382 -7.785074 3.5474355 -2.4210362 1.6123697 0.5817275 13.729886 -11.0818815 -7.8564844 0.41543484 1.8438065 22.063286 -3.8482127 -5.6942916 -4.912703 4.8319645 0.33423463 -0.4237239 -5.85545 13.580875 -1.4575105 1.7385143 -9.878304 -6.0798993 0.70722926 17.594193 7.985563 4.0485096 1.7748052 -2.9628446 6.8143654 7.116412 -22.689785 -7.7543187 -3.9469767 -2.5338423 -12.68949 -4.7860594 -3.3059468 8.752538 -2.9234996 9.24081 0.34357727 11.288979 -8.607218 -2.3179808 3.680564 13.68911 -0.2907271 23.027563 9.746748 -4.857437 -14.155418 1.5408318 -0.0064302683 -2.2576334 -5.632316 -8.834963 -0.16258068 15.730805 -8.67617 0.3366866 -6.514751 12.235149 -3.796644 18.727585 -3.2340274 17.290066 -7.272854 2.7581277 -21.81194 0.27441436 7.924172 8.382643 10.228194	3-oxoisopentadecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisopentadecanoyl-CoA(4-).
177990	3.2388868 6.851566 -5.718874 -5.148638 -1.1771622 0.9002446 -7.7410755 6.1018686 -1.3617183 4.821119 9.899249 -12.903328 3.3530734 17.373928 3.5634894 -6.016071 6.720329 -1.5897105 -14.238748 3.7340996 -3.499329 -4.14677 -0.6778992 -6.4628863 -1.5212628 1.9457699 -0.73870575 10.157865 -2.93751 -9.648185 2.9687417 1.1180805 0.9543457 10.780344 4.470465 7.156274 0.12899196 7.277168 0.8433597 -2.1980364 0.8927207 0.83132756 0.47618344 -10.353838 -2.6258352 0.5045207 8.2848 -4.5209494 5.2628427 6.0195293 6.414272 -4.9257135 3.4225366 8.020035 0.92560565 -2.0680132 -0.26607507 -8.013378 -4.8345857 -1.8716799 -1.1079046 -3.6366308 0.7945277 5.5308685 -2.5745997 -1.021157 -1.8232987 4.3610954 -1.5595747 1.6969212 1.6994127 -1.9893107 -7.528405 -4.0122857 -3.2432883 0.1318677 -3.513101 7.0666122 12.563436 7.0821695 1.0792828 -2.4240491 3.479128 5.1672845 -1.8413297 0.8218697 2.55786 -0.26581764 8.678394 -8.090306 -5.0153913 0.60433805 1.8143058 -1.9460552 0.21521735 5.8625135 3.012228 4.012569 1.1338215 4.095432 -2.6330938 -11.083589 -6.3903217 2.4246793 0.42365283 1.8294921 3.6185703 -4.5273604 0.94253397 3.9942894 -5.5926247 2.0572546 -7.29729 -8.083973 6.5204773 -3.5756266 4.2162275 4.1607165 2.0224552 8.933127 7.4837294 0.22092336 -5.473045 -3.39297 7.424426 -11.039559 12.649917 2.2377334 0.35768744 8.2089205 9.249063 -0.6211576 -13.36789 2.8142772 10.788569 2.9274526 2.4231396 0.5513334 9.725229 11.995795 -6.904438 -2.8160093 -7.3836203 2.7215908 8.336004 -9.2260275 -3.933894 6.28393 -9.0897455 1.9493055 4.0155625 -3.200718 -18.61688 3.0575032 -3.4721534 -3.8232553 5.1464562 5.1156406 3.558233 -9.576347 -3.066124 -0.6489507 -10.420294 -4.683798 6.8710337 -3.880311 7.880424 9.9405575 -2.383201 2.2113178 2.1187255 0.7523263 7.0970535 0.47132692 0.47246286 -3.6581218 6.7604666 5.888765 -3.1116111 0.22021037 5.696717 1.6860971 -3.1216214 -1.7555625 4.3752456 -2.7489676 -7.8136153 7.6449533 -0.45217755 1.9008939 6.837245 2.6656437 -3.857793 -1.0685242 -2.1844182 -4.6615663 -4.9114976 -5.323467 1.0161376 0.072808206 3.462323 -6.132454 0.06699519 2.7333817 -2.6037881 2.922713 0.5842336 -4.580258 6.6007867 4.162855 -3.1219451 10.265247 6.5758834 5.365495 4.204452 2.0304523 0.91121256 7.365656 -0.86169624 -3.3159165 -1.0552096 -11.34791 -8.679832 -0.011486687 -10.886959 -2.0850456 9.075286 -7.509439 3.254489 -7.3202977 3.8731134 11.574836 -0.09664514 -8.031281 0.23270635 2.4897513 0.15549731 0.779606 3.6254654 0.7995631 1.5264385 -5.5620284 -2.9500186 -0.16643107 -2.3505843 -2.0411737 7.0754495 2.4346447 -4.7611 2.2057521 1.6866874 4.221352 7.4220867 -0.55713737 -2.9290106 -1.3203433 3.3443868 -3.3474772 0.31105417 -9.769009 2.365722 -2.099383 -7.3485794 4.5531535 -5.829038 5.182145 -0.9399029 -2.5022507 -0.38209137 6.0786004 1.5619318 -2.0877206 3.8663886 5.550748 8.173367 -8.024951 4.1459804 4.9737 4.029309 -3.3177931 -7.916967 -5.5101585 -4.551621 6.369326 4.8559885 -1.8591065 4.02682 -0.42150378 3.9220736 -0.30684698 0.95035326 2.2697136 8.606053 -6.8055234 0.97093546 -9.491762 1.8311381 6.577487 -2.1218693 2.8969345	Antalarmin is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.
86289590	-2.0523982 17.780006 3.6511827 -39.017685 2.8711972 -41.385803 -9.444984 14.671449 -22.132036 4.132695 19.589699 -35.12827 3.4284863 -12.415596 -9.253872 -19.141748 -6.1844826 -6.3013935 -34.214226 16.79817 -37.408726 -22.194035 -11.573599 -34.22374 -15.396025 10.779272 21.13281 24.745443 -19.135935 -30.829594 4.695106 -21.832495 -5.0367756 30.777653 17.905071 19.542894 -8.946448 22.031416 -3.3358934 40.552734 -6.7368784 -8.206557 -11.123542 -5.1729555 -46.449898 -9.705719 2.16742 13.471922 -8.327132 32.78065 26.176363 12.4252 5.0318813 21.126808 21.35179 -10.141779 25.625238 4.1021705 -6.8235865 -15.887854 -7.6668487 -19.392702 34.97755 23.290188 -22.465466 19.425905 22.634684 16.167498 -2.420103 3.997826 -2.40841 26.913483 -38.239136 0.38268465 -19.423702 0.9184312 -22.875422 -2.2591634 9.350084 35.352287 -37.54425 -13.388202 -16.863878 32.26645 23.214342 -17.85089 4.4570055 17.886686 33.56383 -0.14621343 -7.1117573 4.987931 -8.8278055 19.542364 -5.0940275 9.412183 1.1710767 1.1730773 -18.613432 17.291855 10.289932 12.339779 -16.797586 -15.783269 2.067682 -17.222073 -9.38095 -1.2656641 -5.2261314 33.219307 -29.835794 -25.535921 -34.31494 8.923847 10.94449 -12.754926 12.4639015 26.055157 11.868896 30.00645 19.048264 -1.4418532 -22.503593 0.9505534 22.347424 -40.056767 48.36197 47.690083 -0.32668468 16.204561 56.820946 -2.4898572 -31.102964 37.550686 26.010021 -13.028373 -14.432987 -6.0769496 52.424744 2.0212274 -10.345479 -17.79143 5.8121266 28.073254 40.20653 -48.62371 -7.39713 24.52219 -35.989437 -2.3147035 10.911404 -2.8252037 -24.67846 17.092203 -7.716828 -6.3227434 26.955103 17.329145 33.925392 -21.848715 -40.328293 1.3551384 -19.232191 -35.824986 15.306892 -27.262774 46.42019 20.084503 -22.732275 0.8071871 -15.665565 29.47955 8.196416 7.23313 -3.1203656 -22.803303 50.326366 45.17937 -54.379868 -65.23872 31.551212 -5.71284 -16.154247 16.32259 31.07601 13.636736 -14.825692 10.208065 19.383337 32.8185 35.796097 31.375668 5.272521 -22.705667 -12.357284 1.8169088 15.570603 16.61562 9.166728 -6.5071716 -17.990667 -25.37661 12.717581 24.63343 -6.378356 -12.063935 23.674356 17.312855 22.352898 18.052778 3.880774 0.81355983 6.1404023 -9.031794 8.95341 20.627974 -33.400955 0.44780597 12.41592 1.4693516 3.1818647 9.318214 -20.69248 11.069303 -49.68862 5.808567 -10.467219 7.419757 -30.44581 23.835972 2.5800226 12.472386 -37.406143 -16.834208 17.28769 13.969004 25.804012 -2.1729994 -3.0920827 7.6062527 15.857133 8.32548 3.4553385 -8.038158 14.5365305 -14.32972 -0.7824874 -5.6516685 -21.781345 14.952979 33.694443 14.506379 -2.1336248 17.790783 -17.1958 0.07511547 33.37945 -16.035017 11.363411 -4.4900823 11.748797 -24.53215 -14.091306 -0.56890726 11.819099 7.367094 14.44778 20.304434 32.112537 -13.841566 -6.8086286 -6.5141835 10.589997 19.997822 35.06424 -10.4980135 0.27889234 7.2103944 -7.6722894 -7.715143 -24.87407 -1.2955129 -8.205068 19.39161 35.43909 2.224287 4.76194 8.188927 15.573292 -10.7476 47.43921 -1.2637432 26.635342 -22.525196 -8.685077 -34.40169 4.3125634 3.7889109 14.547385 15.45868	Mastoparan-V is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, tryptophyl, lysyl, glycyl, isoleucyl, alanyl, alanyl, methionyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa velutina and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
86289062	-1.0370644 2.7490106 1.1300632 0.6809886 0.607052 -10.416704 0.17361172 0.70313305 5.0393543 2.8304946 1.5255883 -3.8087318 -4.892456 4.080669 2.8249826 -2.6408918 0.96376526 -3.7342727 -11.852281 4.9382076 -4.5778217 -7.1681175 -4.8805895 -2.5093508 -3.645031 1.1511408 1.2538521 2.1633556 -1.349171 -2.4167802 -0.78815794 -1.0269855 1.0026172 5.552654 6.6479087 0.8615565 -2.618869 4.5366917 -0.13641857 -0.46995348 -5.362972 0.4363144 0.67482305 2.3957953 -2.978524 1.1260948 1.6865604 1.3177276 -2.6428785 9.084061 3.363473 -0.075899936 5.4919043 1.2655878 4.943628 1.8640478 -3.1670465 3.9733348 -2.1142118 -1.5859736 3.273827 -2.8572645 0.108186685 1.2098312 -3.9499674 0.23411837 2.1390648 2.8335874 -0.6986154 -3.730024 1.7456688 0.7633998 -2.9007912 1.1839899 -0.12836179 -4.112282 -7.0871468 5.8423624 1.697527 2.6708205 -1.9240382 -4.4758625 -3.078588 1.6836373 0.93146724 -0.88269424 2.1353295 2.116808 3.707006 -0.44206065 0.1493909 -0.59684205 -2.3635764 1.7460665 -0.9012002 -0.601843 6.3684807 0.37295422 -0.97873163 -0.2962094 1.2486813 0.3857928 -7.1183915 1.0431854 4.718401 1.263829 -0.9655953 0.50393903 1.6242266 0.7800951 -6.6334567 2.712027 2.9906757 -2.162265 6.2656727 -3.011627 -1.0744542 1.7171956 3.17932 6.1310925 5.6448135 0.49598235 -6.541752 -4.110666 2.4927225 -7.2075105 7.1420155 2.3965719 -4.327065 3.9456863 0.6898649 1.1203651 -3.6427016 6.174178 8.554751 0.9043159 5.172042 -2.5701628 6.2338457 5.8755913 -4.0253797 0.2544124 2.497336 1.0859383 10.608029 -1.0518305 -4.9704633 7.076549 -4.1802177 -0.16035594 5.217002 -0.25046384 -2.6226315 -0.49858913 0.24962538 2.2070248 7.7689495 2.2124162 7.2320604 -1.4679561 -6.4313293 1.2442815 -4.619198 0.7517005 2.3988209 -2.173027 11.3778925 2.1539245 -5.1363835 -0.9095847 4.715819 5.0176826 4.096219 -1.1100688 -1.1506392 1.9439563 6.402507 6.426729 -0.8504766 -0.15360907 -4.5592523 3.360421 -5.288114 -0.09098475 0.51076233 -0.5882816 2.2482767 -2.9246407 1.6447394 -0.4684481 4.4137545 4.1557837 2.0492828 3.458164 -0.5767475 2.177174 2.3973007 1.4317416 -0.06435576 -0.3104342 -0.4730078 -3.1985476 4.0594897 6.637943 2.752093 0.9239377 -0.92127573 0.5534511 1.4524132 5.103876 -0.0599598 -0.34726587 -3.9973056 -0.48075005 -1.282182 2.4293904 -0.43428135 -0.7279464 0.5936401 -3.5130005 -1.941478 -1.8628414 -1.50043 4.5011525 -1.2149454 -6.507371 -3.1248033 1.3776077 2.554809 1.2311943 0.4673198 2.5698607 1.1660483 3.1931965 -1.1178782 -0.079552546 5.2980094 -0.14568493 -5.564758 -3.0724993 -1.905135 -2.1799068 -2.2091246 0.03759411 3.224299 1.8889207 2.8919954 -3.1828809 -1.619681 -1.6205539 1.3893559 2.560828 -2.1799295 2.887495 1.3631593 3.360145 -0.15515262 -6.262373 -2.693168 1.2666491 -1.9167784 -2.7375715 2.128949 1.3518052 0.458643 -2.6343586 3.0155113 2.4384758 3.5545495 1.6086848 0.8701674 -0.23489963 0.3380344 2.8082106 7.963185 6.2519894 0.9447669 -3.1980777 3.9221408 1.4574862 -0.5285871 -2.4091501 -0.31445876 0.7226818 7.320509 -5.276811 -0.9761356 -2.2150404 6.7372003 2.8807604 4.3084364 -3.387534 8.881015 -0.79950434 0.9584717 -6.4467835 -0.94794714 -1.1795008 4.8228264 2.1600842	6-sulfo-D-quinovose(1-) is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is a conjugate base of a 6-sulfo-D-quinovose.
73204	-1.5499221 2.7179887 -4.7009435 -4.558932 -3.3948302 -8.323961 -4.9504857 2.4061637 -0.2152301 4.4889574 9.892207 -9.053614 3.6573706 14.26756 9.013922 -1.5423238 8.836419 -0.6763187 -16.302223 0.81342053 -0.96958137 -10.1784 -1.7799007 -9.179989 0.29683882 -2.4134753 2.9266133 16.276247 -3.5477583 -1.9644911 -0.49646142 -1.7397945 5.880307 3.9372725 4.425957 4.5065455 1.418496 2.8233268 0.64018035 -5.3170543 1.9305509 0.38376325 0.14722294 -11.120598 0.5230868 -3.234079 7.881816 -4.843778 3.2253556 9.923391 7.6862116 -2.9350877 7.143724 8.704697 1.1989815 4.1526604 -9.59062 -4.6920514 -4.000197 -4.539316 -0.7154428 -3.834753 -2.537281 6.4707894 -3.9542189 -1.2797213 4.0430336 2.5401294 0.59096503 5.641614 6.609385 -0.015637621 -5.1415133 0.5408488 -1.716088 -4.689881 -10.714515 11.390879 10.9671335 3.8125808 -1.7370667 -4.298293 -2.5685923 1.3028111 2.3708863 -2.098711 -1.1287527 -6.808827 10.833573 -3.4345496 -1.5139894 -4.169484 2.2737617 0.17966425 0.97966045 2.4709656 4.062057 1.8198001 -4.1521397 -2.2139559 3.1538045 -11.094311 -12.730002 -3.9229996 4.903375 3.845008 -1.9831235 -3.411724 3.5972013 -2.0802696 -4.7759476 -1.6224804 -5.813631 -2.5441768 5.771463 -8.0157995 -0.30225414 -0.8704629 5.316854 13.18516 6.9392385 1.4603386 0.5435743 -1.1126156 9.035203 -12.055476 8.699059 7.061078 -5.8799186 6.2477016 4.425683 1.2515502 -13.88166 2.5446353 16.106928 5.9516044 -1.6335003 -0.0443424 12.258016 13.891892 -7.7481627 -3.1703029 -3.3852568 8.958519 9.789448 -15.822121 -3.2360778 -0.84557974 -12.921809 2.4321597 4.614406 -2.8458183 -21.877537 6.137298 -0.46224484 0.8493281 9.323449 5.4752007 3.861765 -10.694325 -9.487832 3.2328472 -1.3403103 -7.9405646 6.7075934 -3.6316338 10.585038 8.674732 -5.0512457 -6.068369 -0.7415159 7.6331973 6.5601544 -0.7455099 -2.7321866 -2.5253131 7.671279 6.9950767 -4.73867 3.4121914 3.7332308 -2.3549545 -13.48734 -5.2655673 7.2740064 -3.1281166 -7.590175 2.7569695 0.43983084 2.6410728 3.5666606 4.509433 3.5236819 0.65939784 -5.62531 1.0127296 7.7483253 -3.8571553 -0.029828342 1.5041542 4.0825324 -9.085821 4.8046193 5.583968 -1.6878362 -1.3714075 0.058035642 -5.614364 5.115875 0.6834571 -3.8011036 7.5978117 0.4110457 -6.5805945 5.373578 1.2643464 2.5459397 2.0917785 0.967131 -3.2626274 2.8987718 -3.8233168 -7.245594 2.588883 -9.044964 -0.10402732 3.7257416 -2.1686242 1.3971666 -3.6517885 5.826302 7.1522446 2.4162822 -3.8427622 -2.0410814 0.61030346 -2.472895 -2.0533173 -2.0355518 -7.933155 0.08604698 -4.9810214 -6.020223 -2.1285655 1.1262724 0.40423858 2.9349592 0.44791293 -2.3776984 2.622914 2.3009036 7.848187 1.8730435 2.5677493 -2.9755096 -3.7189908 5.0085526 -9.074592 0.17653437 -5.138856 -1.7427919 -10.909573 -7.7055373 3.179486 -9.917356 4.486879 2.794166 4.37389 3.0069187 4.448282 2.3841481 -4.458822 1.6940237 14.860424 7.619463 -1.1959573 4.320643 7.569175 3.4692707 -1.2597085 -17.054514 -0.89285606 -9.077288 5.5152116 8.931338 -8.351674 1.5725195 -0.06346612 13.691845 4.8127327 3.7954187 2.1114626 10.345946 0.59061635 0.34514272 -8.5079565 4.5473685 -2.4609714 3.5778513 4.901942	Sigmoidin A is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, a radical scavenger, an anti-obesity agent and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
39212	-4.353738 12.448808 -2.6592715 -5.947825 0.12047596 -9.871861 -12.13654 4.324807 -4.7296495 3.8266978 9.935529 -9.698346 -2.416507 10.185822 1.6941974 -0.07088667 4.6655297 -3.7673101 -19.376657 9.354764 -14.268151 -7.4798822 -0.26273867 -10.963893 -5.099333 1.6651777 3.664865 7.9974003 -1.4716278 -10.560571 0.05953358 -2.2719424 2.5703332 10.771337 3.8758922 10.714895 6.2195616 6.9766803 -3.7701697 1.8098327 -7.4501443 0.38356048 -0.8131136 -6.09775 -7.471302 -2.15565 7.919324 -0.79157895 -1.6492269 9.319889 10.614078 4.6428876 7.412181 3.6180832 1.6583723 1.0486984 4.139489 -1.6108559 -6.3954287 -4.4808106 3.8939464 -4.3900943 6.4371853 5.0085764 -3.3006122 2.1102602 4.443469 2.2142594 -2.2420177 3.0507617 0.3351959 8.462739 -6.21781 1.2853832 -7.1119967 -0.57318926 -5.1942387 5.1470113 10.299039 7.2758255 1.5348625 -5.6986747 1.871723 3.402477 3.1137652 -7.9468756 4.077517 1.2913848 14.003681 -0.27934775 -7.482159 -12.315175 1.7922224 3.3934803 3.6564074 6.512089 3.0389605 1.064537 -8.637257 3.6077049 3.214166 -3.6835504 -5.8064766 -6.304048 1.4051527 -0.6865843 -3.8771658 4.101922 1.4292359 3.6105018 -7.1533217 -6.6325355 -6.6039977 -5.1261187 4.7018094 -7.675504 -2.9355028 6.3559666 2.3091242 8.533906 6.528982 -1.6489911 -11.498231 -2.858015 6.909972 -8.045604 13.480883 10.859913 -3.5366964 5.706234 9.002036 1.3976012 -14.176305 8.415248 12.061847 2.031479 -5.1209135 -7.527233 11.233178 6.310619 -4.1654606 -1.5852513 1.208956 10.035812 15.027708 -17.966854 -4.7960277 7.6455164 -10.167222 3.8971114 6.72624 -6.7988353 -15.8351555 7.7411814 0.2419793 -2.7709608 8.95654 6.1364045 6.496319 -8.983752 -3.810706 -2.2015917 -7.2581334 -4.341779 4.3384857 -2.5778072 16.869951 2.0445733 -4.0623717 -1.5153153 -2.282524 2.1169267 12.140042 -4.277842 4.0590677 -4.732973 13.158085 6.9759417 -7.8577437 -4.6725955 7.8594427 -1.5374066 -7.188852 1.3136525 9.02439 0.76009285 -7.203675 2.276741 4.0521803 4.081159 13.763782 3.5235424 -0.7669519 -7.3986425 -1.517183 -0.85917765 2.7841854 -0.85510135 -1.1966635 -0.44129774 1.9189389 -3.223779 4.3937774 5.402312 0.38456997 2.2681742 -3.317904 -3.630089 9.673316 4.545809 1.3602227 7.8048596 2.440736 6.381592 6.0119777 6.20294 -6.1146417 5.513121 -0.88094145 -5.433333 3.2931333 -8.063833 -8.364843 -1.7151972 -11.566084 -1.0818205 4.35721 0.91443014 0.45215607 0.75383925 1.4378624 15.554848 0.2349593 -3.955881 2.5368838 -0.8318813 -0.99696714 3.0260754 -1.0085561 -3.078049 0.9852409 -2.98395 -1.1671395 1.7144791 6.2090635 -0.29138574 3.428005 0.85061187 -8.218302 4.5060787 6.6045346 9.9712305 9.710918 1.8854706 -8.790625 -1.5102167 7.1075945 -9.08128 0.0425027 -3.356973 -0.29498556 -2.8681064 -5.392946 1.8319645 -6.8920503 -0.12934336 3.3754869 1.4621118 6.0852747 0.62571794 6.5277686 -1.3294374 1.2413654 5.9783955 19.668343 -2.2244189 2.2735627 1.2687382 1.2514873 0.0054921806 -10.116411 -3.5661263 -5.479321 8.530244 12.483003 -3.3398817 -1.2852329 -2.787767 7.158855 0.93343574 8.111057 1.2131056 12.956638 -10.385831 1.0429554 -13.727403 -1.8286244 7.817508 3.6324303 6.5981894	Flunixin meglumine is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).
24778618	6.4796624 10.497161 4.639003 -11.923544 6.494515 -10.438375 -5.4276905 10.343565 -8.651241 7.4348054 14.464194 -13.865156 4.1281376 -0.93713474 -1.727631 -9.307137 -1.711766 10.6857 -21.252052 0.41723534 -9.120661 -8.461206 -0.38801402 -20.421175 -8.704868 13.256882 -0.6635798 18.85482 -11.519823 -13.310372 0.58227706 -10.191137 -3.8496373 10.1360855 15.669385 11.755753 -7.561733 27.661734 -2.769794 11.896037 -5.645711 -14.279234 -3.85926 -7.4214015 -20.61404 1.8198574 -0.3945879 4.0935597 -1.4428277 8.067928 16.450972 4.5238013 13.020982 7.790534 11.810928 -14.694272 2.1303444 -3.1688678 -2.4782815 -8.0952635 -1.9239184 -19.819687 3.5602832 22.83138 9.172589 3.2313929 0.95771945 -4.245265 10.360558 -5.810799 -0.32642007 -0.48476824 -11.161385 11.59854 -2.8410456 3.3274605 -8.153223 11.682501 3.9214077 6.019579 -11.296448 -2.503219 -0.18386243 11.921353 2.6265714 -0.4801352 8.856681 7.809995 23.710617 -10.963364 2.0643663 10.617043 13.062575 -3.369905 -2.7283344 -0.07606253 8.192079 -1.1155424 12.073211 12.780578 11.035257 8.675751 -8.015959 -1.3065559 -20.138887 7.7531238 3.5378976 -3.4246085 8.388045 20.20898 -11.129856 6.70881 -18.626225 -3.1703176 5.635613 5.6958036 -4.930062 6.7039704 11.370494 15.479985 23.92194 4.1200356 -12.786146 -0.32487568 8.747284 -35.11421 18.723482 24.329342 2.497971 16.649168 20.974854 -13.480081 -9.449837 9.13394 14.837896 -1.8244448 9.414036 5.5787816 26.802649 2.7718759 -12.283762 2.6483693 -0.064912915 8.287168 23.310188 -28.826422 -5.923121 22.968975 -17.26953 2.274048 7.1630287 0.8166493 -17.970303 3.9543955 -9.73432 8.862312 9.937952 21.667515 30.356943 -3.2473812 -19.555145 7.712189 -12.757834 -14.308903 16.39999 -0.8150261 11.23799 19.484379 -10.961446 14.862878 12.66786 19.799732 -1.4366444 3.7471936 -4.434879 -1.7399117 30.287724 9.383862 -19.64853 -22.765985 2.6940265 4.1351953 -10.046826 -2.3274636 13.581986 8.209316 -6.5422945 3.1605847 8.01385 14.737805 7.312426 27.277449 -3.2179592 -2.7865036 -0.60812616 1.2489972 3.5048769 12.792671 7.3111734 3.8943207 -14.664358 -2.5320096 6.644148 6.490955 6.4993615 -9.788483 1.7294352 -0.35944706 2.832827 4.300636 -9.788606 -2.3139384 7.6736517 -16.202702 -1.957437 -0.22753939 -9.969841 -1.0107677 20.370714 -5.490255 -6.7895517 12.169667 -11.345316 7.933997 -32.896645 1.399704 -10.909582 0.1403336 -9.049605 11.306611 5.123108 7.0197186 -9.625061 -11.849831 4.557033 1.8605515 23.338774 -1.7196205 -10.835786 -0.43087685 -1.4792165 -2.9340212 7.0345025 -7.00599 7.121736 5.2605104 3.1830776 -2.6309314 -5.341264 14.415089 9.552065 1.3791969 -0.104688704 1.5381219 3.392461 -4.2240844 11.194069 -14.19392 -11.929573 -8.999831 6.236012 -10.884596 -1.3058019 -10.417479 15.438011 -0.34003925 1.5300789 -11.259131 13.989676 -6.9096475 -10.210253 -5.043838 6.696957 3.8113873 5.435101 22.710375 -6.569864 -10.756725 13.174462 -7.8625646 -6.562344 -2.9364738 -8.734652 -3.1307454 15.959916 7.6435432 5.906352 -5.9160986 10.700476 8.291147 17.389372 6.427413 12.182634 -3.566605 10.692733 -13.688775 4.470889 3.799786 7.764821 10.992058	1-tetradecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (11Z)-octadec-11-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from a cis-vaccenic acid.
49831860	-0.6085646 5.421968 -0.5224517 -5.357282 1.6437926 -7.654009 -6.1195836 3.8848112 -5.5453897 3.855027 7.2568 -7.5917387 2.4936101 6.5209455 5.0319867 -1.9641149 2.6276946 2.2100089 -8.893219 4.1214466 -5.1896057 -3.3583293 0.13221303 -8.820682 -0.18949947 0.51904 1.570769 9.074845 -3.723276 -4.0082736 -1.4554216 -2.2000396 1.136415 3.0357802 2.8925877 5.099314 2.7932124 3.518671 -1.086985 0.7868502 -2.4235048 -0.8644487 1.6394243 -4.478121 -3.4336257 -0.9921207 5.946015 -1.893284 -0.62225276 5.150412 6.398878 2.2621381 2.4265068 2.598166 -2.228856 -1.79629 -3.8293495 -2.6302333 -2.0331063 -1.3213876 -1.8026044 -3.4259565 0.2531579 4.566275 1.4987372 1.5075195 -0.8018075 -1.2424092 -0.13759783 0.7065385 2.1228845 1.380829 -2.9393816 2.572015 -2.8969865 -1.9447327 -4.3770614 8.235682 5.7979054 6.5876493 0.5196799 -2.1558516 2.032167 0.66543037 -1.1377766 -2.4450948 1.6198874 -2.267781 9.538261 -2.9250147 0.014727395 -4.8891854 2.0034108 -0.7381008 1.207021 0.34116822 -0.75455225 0.032662787 -6.3032618 1.2750957 0.92988306 -2.0560598 -6.023441 -3.2481785 2.0493317 2.7547233 -0.8606488 -2.7573116 3.0015886 0.80142736 -3.6301672 -3.5684736 -6.6457767 -2.6750245 5.064698 -3.9574208 1.8906105 2.198962 2.1254716 7.3255243 4.6645203 0.68379146 -4.5932703 -1.0656195 7.814018 -8.935062 3.900857 8.24834 -2.842251 1.4486 6.153636 -0.67347986 -7.0780067 -0.44060463 6.8681655 2.08855 -3.0036097 -4.714822 5.124777 3.6629677 -3.9802198 0.63720334 0.6859389 4.6065693 10.160785 -10.136727 -1.637385 1.8636056 -7.1991982 2.113789 7.674036 -5.3397956 -12.78275 3.3366718 -2.5973182 1.8307016 3.3049345 2.4750597 3.5419176 -6.388579 -3.661617 1.1932312 -1.3289943 -4.5725193 7.7000046 -0.88975126 9.3416395 4.362557 -2.54735 -1.8538873 -0.48895207 2.7916815 4.715686 -0.27054173 1.481868 -2.5563323 7.051033 0.27359268 -8.104945 -2.5095801 6.8942018 -1.2083212 -8.255258 -1.98717 5.0543776 1.0516071 -6.304922 1.6542859 -0.4504225 2.703161 6.0944147 2.3098176 -0.80744404 -2.1198454 -4.0493464 1.0402335 4.989802 0.77901 0.7521761 -0.36874992 0.53680646 -7.0858836 2.539085 2.2328649 0.84332514 -2.4082377 0.1791462 -3.2676249 6.494062 1.834249 -1.1227441 6.5810685 2.3319368 -2.488504 3.0029125 -0.7607371 -3.1477876 1.0791656 1.8688806 -5.477415 1.334789 -4.403437 -5.8879704 -0.49029702 -10.427067 0.93255323 2.9899979 -0.41206667 -0.8688546 -1.4469932 3.3159895 8.070717 1.8497411 -3.1934667 -1.711772 -1.4680727 -0.16195473 -0.34859905 -1.1830803 -2.9227295 -0.68022406 -4.1016684 -1.6553202 -1.0846272 2.427239 -0.24119166 -0.18901393 -1.039088 -4.35418 4.9421883 3.2263138 6.4271464 2.2183933 1.2316995 -3.1639051 -1.826647 5.552923 -5.3791537 -1.6032645 -4.8240643 0.31493282 -4.847109 -5.9728727 1.3950619 -4.4034843 0.59939873 0.9798747 -0.12942442 3.1941054 2.9394832 1.237382 -2.9312415 -0.54363835 7.0250974 7.6695976 0.250148 2.7384994 5.104197 2.6927884 -1.4518688 -8.0099 -4.77563 -4.407724 5.331677 6.5317407 -2.0339527 3.9655817 -1.1860784 6.3168845 2.3820217 1.4629241 2.1734672 5.709567 -1.7809521 1.797651 -5.101672 3.1531024 -0.46821153 1.8139277 4.419269	(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a phenyl group at position 7 (the 3R- stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.
5289111	-2.645659 7.718961 -1.5406554 -6.8937783 4.48539 -7.082151 -10.202814 7.402785 -4.616874 5.4897194 6.0186605 -6.549307 3.1003766 4.134786 5.4198666 -3.4727678 0.40207437 1.513269 -10.503414 4.6241217 -8.803722 -2.5016234 -3.4250376 -9.397525 -2.2843814 0.6632563 1.0703312 7.396206 -4.160368 -6.9236207 0.712999 -0.96441513 3.9708312 4.1137357 -0.38050503 5.7740445 6.1540685 5.0012603 2.2419786 1.9162599 -5.4322953 1.8267536 1.0325041 -2.2712228 -6.1485076 -4.320391 8.5175085 -4.739562 -1.780491 3.9888422 7.9731216 0.7183012 5.9709697 5.077573 0.20852652 -2.1481748 -0.49184594 -4.6669674 -5.6057796 -1.8684772 -1.0656731 -2.8121657 2.5717843 2.6750834 -2.8168263 1.2908224 -0.513875 -0.7127594 -0.6826273 4.3030853 -2.0514202 4.289711 -6.5015197 0.18812123 -4.5776134 2.44508 -6.425281 3.1826804 5.227153 7.408532 0.91794693 -3.6601176 3.3067544 1.8432983 -0.6252258 -0.8027363 2.9427907 -1.6153569 7.724254 -3.1155145 -5.0009007 -5.908858 -0.80736935 1.8289521 -0.10371363 -1.1761304 0.18530755 -0.3467303 -6.723233 -1.2386332 -1.6621785 -1.672217 -5.1614695 -5.2854095 4.4549103 -1.145793 0.9465823 -4.6770105 0.5073943 4.962851 -4.252595 -5.440976 -6.93122 -4.069609 6.7289686 -4.4702477 6.373269 4.933515 2.2676365 6.760213 3.9886289 -4.560502 -7.9118795 -0.6946858 10.061708 -7.303447 11.260159 7.2661905 3.205427 3.100159 7.7782326 2.4392304 -9.416001 5.522076 9.17858 2.4056606 -3.3706803 -8.47507 7.6163206 7.1311316 -0.24705543 -0.9983493 0.36547256 7.1126504 9.135163 -13.110393 -1.0594627 3.3440979 -12.487925 2.371085 11.696508 -4.1359544 -11.089239 0.94093233 -2.600219 -2.3417885 6.1576757 1.2589337 4.2449503 -9.97199 -3.0041955 -1.3756665 -6.929205 -3.7526631 5.833298 -8.057986 13.104333 3.0344236 -2.505107 -3.5056298 -2.8568473 -6.1577487 10.489497 -2.026326 4.326322 -5.7461734 3.794526 -0.6599277 -5.5530734 -2.9614062 8.702264 -2.4926503 -2.9895885 -0.96980655 8.998568 0.7579882 -6.2115526 3.6206627 -3.7095106 -0.25434953 14.295681 -1.3845057 -1.3981912 -3.3342712 -5.7309146 -4.014834 0.21864162 -0.52866894 0.46798724 -3.779467 1.3249855 -10.843466 2.5433314 5.744542 -3.4884017 4.2540708 2.4298532 0.4405447 10.18149 6.8574877 0.6115235 8.069142 6.470813 5.5238123 6.136423 4.660049 -4.9598327 4.127558 -1.6566154 -1.4196924 3.7921102 -12.143251 -10.210747 -2.1368432 -7.981545 2.3817506 9.308972 -3.1454837 -0.17027295 -5.785879 -4.34051 9.172259 -1.1517535 -4.7538395 0.0010704547 5.451014 -1.6692059 -0.010187104 4.616609 2.1151662 3.4484215 -5.31961 -5.349906 -0.4842244 2.4473124 -3.3604214 6.317008 0.19529764 -5.526889 1.0723649 6.31651 5.4330254 6.4229217 -2.0584316 -8.09699 1.920344 6.469833 -7.771677 0.27549896 -7.375015 -1.675324 -5.230324 -5.328951 4.78749 -6.57474 -1.9571464 -3.9058135 3.130683 2.4797876 4.6346726 -0.20125113 1.2718004 5.5550547 9.893534 14.090641 -9.341419 3.4284654 3.438577 -2.4648666 1.9101164 -5.44748 -6.515241 -2.6031284 7.448311 6.8859463 -5.075001 5.385573 -1.970434 2.4608667 -5.3049774 8.426661 0.88061637 4.419036 -2.695037 1.2352613 -6.5926356 2.959869 2.6343336 1.0902932 4.102048	N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide is a pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. It is a member of pyridines and a pyrimidinecarboxamide.
9928453	5.886536 10.718169 0.7648813 -7.783419 -2.3707914 -8.973025 -7.114617 5.1884847 -9.286402 5.816262 10.338013 -9.007968 3.7685819 3.8992622 2.098941 -5.911607 4.6418138 3.2055619 -16.21652 5.081593 -5.306091 -7.5272026 -2.3354733 -9.890452 -6.7762866 4.1503367 7.1558504 10.5395565 -6.426983 -8.654045 -0.361054 -3.452454 -3.5586972 6.6860237 13.027254 8.262489 -0.23567404 5.3395734 -0.8912349 4.4490027 -0.26957765 -4.6135764 -0.17159782 -0.10676718 -7.76918 4.8862944 -1.6472595 2.2709816 -2.7667832 2.4476552 6.9171596 5.696674 3.398541 5.408924 0.52798975 -3.2603247 -1.08749 1.8448354 2.470278 -5.7504945 0.70129967 -8.560824 1.4047494 9.262244 1.9204305 1.0404038 3.8964148 -0.5961996 3.4962234 -6.7188416 7.0923066 0.6522715 -7.2917476 1.6108361 -3.4797766 1.6757995 -6.384098 6.7870903 2.483166 5.543132 -5.5069246 -0.0827532 1.6002619 10.026468 1.8146298 -4.031726 -2.5637226 -0.34142753 10.917936 -3.148363 3.6412039 1.5157484 5.4615335 -0.8584875 0.137439 3.78445 -1.9640611 -0.23407087 -2.1893435 3.0392199 5.5037227 0.73347235 -6.57344 -4.226637 -3.4078193 5.16711 -4.5723314 4.5659585 2.4095716 4.7410545 -5.213003 -1.5442551 -10.193467 -5.0977902 -0.28475174 -1.6762568 -7.306239 7.960393 5.5752664 10.452589 10.830916 0.87159455 0.96519566 2.4832253 5.9463987 -13.42661 8.99155 10.620031 -4.66274 4.8764796 8.929537 -2.026585 -5.0819798 3.0686445 8.273444 -7.0140243 0.45238334 0.43261117 13.949556 1.924057 -2.6660488 0.77586603 3.4803686 6.0564575 9.15579 -14.664606 -4.727446 6.568352 -5.4144335 -1.4512099 -1.6405821 -2.4484499 -9.803457 4.93372 1.6643667 -2.6467876 0.6109237 9.495834 12.861109 -0.9941443 -9.977225 7.20584 0.5769651 -5.6064425 8.001682 0.49612325 6.3344426 8.475431 -2.2807662 4.6200414 -1.4269447 12.7477665 -1.4644041 1.9358842 -5.0928063 3.6638741 13.788758 5.6867366 -6.464329 -8.299132 2.7916763 0.34014255 -10.83966 -0.08956325 5.9475985 4.4695697 -5.3744726 -1.7317803 3.3073883 6.5300474 4.6371613 11.82165 1.336912 -4.7599845 4.982832 5.733158 7.213567 2.5284345 5.84124 1.0652399 2.200746 2.991724 1.0681468 -0.0721629 2.8504598 -4.2487183 0.96011144 -5.3163686 5.6905603 -1.9196177 1.1737148 2.6766324 6.1304393 -5.7359295 3.7218692 -2.3602142 -0.68157566 -5.2267475 6.7693605 -3.8908305 -2.4435139 7.602826 -3.6953402 4.045918 -13.196678 3.4302783 -7.577478 1.7066267 -3.682256 7.21116 2.6481056 2.833405 0.5138872 -3.2851264 4.219151 -5.1684055 3.850504 -3.8555727 -6.795113 -9.21442 -4.6176624 -2.3641007 1.6800745 -5.3765574 3.4085467 6.3388057 -4.3725257 -1.1971123 -4.8452563 6.8002353 7.356603 2.5580206 0.89247346 3.941848 1.3776199 -6.0774875 8.952014 -0.46861735 -8.201053 -3.847543 5.2066336 -6.6923018 -3.13034 -3.7381482 2.0759783 4.9769135 9.95329 -2.3016353 7.9557724 -2.845918 -2.0794487 -3.3906503 -0.7624467 1.2348816 2.4479718 10.9502735 -1.1826442 2.6022022 5.3945303 -3.130591 -8.108902 6.2723503 -2.7171462 3.6518874 8.839934 4.15761 -0.55434406 -0.053587057 8.629221 6.636607 6.6930523 2.3217008 5.2219462 -3.3092308 -0.8199805 -4.2075295 -0.7518689 2.759399 4.977369 3.2697465	15-epi-lipoxin B4 is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
7006458	-0.20688047 4.0599627 2.5996683 -7.1323733 -1.215158 -8.9169445 -2.9648213 4.134271 -4.562467 2.6310906 5.7508774 -5.182161 0.5019911 -1.4480703 -1.1022861 -4.755179 -2.772078 0.77363014 -4.5315223 2.4282215 -8.732165 -5.2177205 -4.4978137 -7.17803 -0.4990922 2.7917972 2.9335747 3.1307347 -2.223013 -6.5030265 -2.6646652 -6.843869 0.785401 2.823836 1.6795938 3.2236128 1.280746 3.402969 0.9346575 7.9254313 -4.0391088 -3.2190557 1.5934741 -1.1157873 -6.1645584 0.31880426 2.444249 0.58181304 -4.3530407 4.1433125 8.602997 1.2621485 2.812002 4.175864 2.6226592 -1.4635779 2.241619 -2.4980333 -3.6747377 0.84368414 0.024252966 -1.0648313 2.1733668 2.0307937 -2.7599027 4.5406413 1.6095599 -0.7446246 1.5301213 0.50484246 0.52098846 5.0782294 -4.874094 -0.2928937 -4.8802423 -0.77070844 -3.6616726 0.23186651 -0.26526666 5.6771827 -3.3189504 -5.377573 -0.6332256 1.5096817 1.4883704 -3.0050132 1.9884672 3.6575692 2.1333382 2.3718355 -0.17138925 -0.7540793 -1.5320541 2.1806674 -2.6906874 1.5818113 0.4553815 -0.5750387 -6.408091 -0.2640364 0.6998375 0.7235729 -4.6729374 -4.5977583 -0.46103513 -1.4549171 -0.19188142 -3.708872 0.5838786 3.193653 -3.3088415 -5.065272 -4.966551 0.8146703 4.3663177 -2.3387113 4.1083493 1.3750671 3.115793 3.8139532 3.922613 -1.7836657 -5.0671277 -1.6164725 4.453084 -6.13298 6.084997 9.335749 1.3459669 -0.32872579 8.301037 0.5400209 -6.073446 3.651474 4.1713347 1.2388749 -1.2903204 -4.281652 7.499585 -0.80481726 -0.81164455 -0.7348399 2.5706456 7.74415 9.656321 -7.3677325 1.311004 2.9070659 -3.653401 1.7958688 4.486002 -1.5371492 -8.662817 -0.53960514 -0.1535049 -0.25189745 5.7650385 1.4299862 3.987317 -3.1797788 -7.0514617 1.6578008 -2.417075 -6.342402 3.2627637 -7.199042 8.704536 2.7420619 -5.5777664 1.3988041 -0.8094964 2.659992 2.4706905 -0.39696646 2.2051847 -4.5087557 8.320049 3.715981 -6.689034 -9.447199 9.383653 0.36258706 -5.4367824 2.4490807 3.800915 0.87259537 -5.8964124 2.9124317 0.9422172 4.3087745 7.927196 5.950531 -0.062467553 -3.9428763 -6.9514136 0.22725038 1.7859533 3.2423143 0.76724756 -1.6077756 -5.1574497 -4.813298 1.9086406 4.503039 -0.5352784 -1.5990252 3.932166 1.1493636 4.7945633 4.6708145 -1.0602939 1.9798497 0.34663436 0.02297961 3.9582784 1.2954891 -7.5317645 -0.6165752 2.103492 -0.44057983 1.8129216 -0.20087299 -5.196671 0.4403708 -9.463448 0.25608504 2.2028196 -0.16908172 -4.855103 2.0305698 -0.37666947 5.834012 -3.7146604 -2.9181433 2.4415834 -0.2930358 2.610661 -0.9207945 0.69500136 1.9688885 3.7412806 -1.2631048 -2.715145 -1.7996213 1.9065698 -4.6304564 -0.15064314 1.3913928 -5.828254 3.517404 5.223217 5.2428937 0.9218492 2.3817089 -3.7826636 -0.09566749 6.6560683 -5.6732144 2.360506 -3.8421597 1.2762045 -4.2043977 -1.1541259 0.8764493 -1.1936401 0.86036056 0.5815901 1.906752 6.2329884 -0.44057524 -1.3579056 0.61194324 4.524926 7.703083 9.083634 -2.6246638 2.7630198 2.4104846 -3.776663 -2.042851 -5.3008018 -3.0476155 -4.9644246 2.3861523 6.584709 -0.48846844 2.3435364 0.12337691 4.626357 -0.91838974 10.086472 1.9142714 4.8852124 -3.8466175 -0.30415455 -4.983086 0.36726028 0.22613844 4.7802606 3.0437913	Gamma-Glu-Phe(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a gamma-Glu-Phe.
70678989	-11.078675 25.871222 15.301357 -2.7825975 2.942811 -73.73078 8.961145 -1.1824505 44.528145 16.835276 -0.8061031 -18.200169 -34.82064 21.561949 19.330633 -11.805432 19.446632 -33.314636 -87.426125 42.30599 -21.392048 -56.007553 -42.475266 -19.280634 -32.926075 7.8147097 11.051535 23.19834 5.4245653 -22.997742 9.163413 -7.6737623 11.446666 32.93234 62.001274 0.8735253 -19.334326 38.886448 9.949259 0.7307405 -40.147255 16.19984 -7.095658 4.345755 -11.774839 -0.030482145 -3.6768835 27.280336 -4.4576273 78.498055 27.517258 -11.969433 38.044117 7.4527106 57.805576 -0.28167415 -14.15394 36.90534 -14.288237 -9.233275 17.06728 -27.155523 4.409888 20.334997 -23.833166 0.44496134 17.647242 14.178985 -2.1432068 -27.578455 2.9648693 17.447481 -39.59643 16.196632 -0.7035885 -24.645834 -64.75954 41.376606 -3.1130111 9.068047 -36.289085 -27.275766 -20.938807 11.157612 21.853304 -9.286404 33.703323 10.87944 30.866222 -12.5841055 -4.9640102 0.085827835 -1.1230102 14.867219 -7.6584096 -18.766113 32.95438 10.412506 -0.089327246 -13.629764 36.687576 -2.5826979 -51.856873 -2.5232785 32.443935 14.995911 -5.480576 4.0822053 6.7964954 20.450874 -27.789091 23.270254 13.366663 -7.1572967 54.475075 -35.4891 -16.349913 20.306143 38.29509 30.775328 34.903103 13.099547 -42.703373 -13.59626 26.300623 -73.34786 61.63422 30.52541 -45.355297 30.969763 0.61372536 16.762205 -47.61474 63.524746 78.68151 16.720804 18.61773 -13.027118 59.866592 51.29402 -30.902615 -1.1160153 13.640125 17.801641 83.285515 -30.946009 -28.346516 61.918438 -47.40295 8.176282 32.33744 16.01369 -36.135544 15.48381 0.7465968 21.34339 68.615906 38.81546 75.07895 -15.792944 -70.15747 2.6290216 -34.19494 -2.507977 22.94864 -10.464182 103.90723 29.42062 -42.447853 0.32167625 29.704245 41.489902 31.893072 -9.030883 -12.277257 1.0887915 51.19483 49.070282 -12.43012 -8.986071 -39.322815 9.111883 -36.440186 1.7263552 4.6281137 -13.008254 10.447294 -30.191858 13.601569 -3.2091556 25.33952 19.658781 9.602072 25.052921 2.9862313 27.551302 6.902869 3.802196 8.352646 9.505249 2.0495985 -6.877751 20.362797 50.963997 19.579718 -4.381528 -7.9868965 2.416769 -2.4323084 30.162928 7.2804403 -10.677044 -27.978703 -15.186197 -19.092636 32.16 -9.553449 -0.09193999 18.965204 -21.843895 -8.382112 -1.2625847 -3.9582438 35.921165 -16.047844 -35.010803 -36.417515 13.215312 16.002777 20.29523 -0.7795105 9.530979 9.12045 4.3403497 -7.9593177 6.3329544 40.16882 -3.6093502 -52.780167 -23.280212 -10.536689 -3.8954322 -0.49482054 -11.059676 30.988085 8.787434 6.2445507 -26.989094 -10.548265 -6.819701 13.070805 12.655239 -23.236391 20.469368 23.243565 30.938013 0.47610354 -54.979717 -23.914564 13.251273 -25.454823 -25.564945 9.713066 -5.910057 8.1425705 -16.177263 26.055717 22.569979 38.665775 -9.550173 4.10037 2.5567105 5.9692616 4.3909082 57.28909 52.263718 -6.816947 -25.700163 28.374586 25.085764 1.0230484 -9.971372 9.118353 1.5128825 37.492264 -34.080578 -21.280397 -13.956393 45.495983 12.17805 21.15391 -22.944307 65.112465 -6.0500026 17.664341 -56.830807 -10.401174 -13.622378 32.100376 14.977138	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino nonasaccharide.
70698238	6.08413 9.860358 -4.9633374 -3.5536776 -7.4259143 -6.628508 -8.493013 -2.0941777 -2.102929 8.457998 8.693204 -10.535366 -0.49313185 16.11137 3.3970072 0.2750982 9.383062 -1.5605277 -11.558793 6.9520483 -9.540449 -9.867457 -8.769845 -2.7285972 -11.843442 3.1025312 0.9156065 20.157103 -1.1974989 -7.1708813 2.2425075 -0.6025828 -3.21032 8.812218 15.3862505 2.8848639 -0.9274461 1.0797627 -7.6071157 1.8764479 -3.3217168 0.12425268 12.058209 -1.4628958 -5.1598783 -4.300737 4.8802347 -2.2210445 -2.165914 4.4645886 9.050223 -3.5180943 4.948954 1.5583897 0.87540185 5.6936855 2.8851626 4.485187 -0.55972445 -2.9330199 3.1342177 -9.589682 -3.4549165 11.988689 -3.7027228 -2.0179749 5.2720685 7.4015236 2.8111603 -6.1304083 -4.2197933 5.7746053 -7.9579697 -3.8280592 3.87231 -4.732687 -5.2115755 14.167189 5.8384485 7.2601275 -3.1636548 -0.22638652 0.3193873 9.951008 3.1270466 -7.4037256 1.8520873 -6.6910734 16.384586 -7.4639554 2.6844192 -4.0595813 -1.9654158 1.039497 -3.8552353 8.292915 -1.6578186 4.458808 -6.5209517 -2.5853744 0.24023359 -10.885278 -7.7008953 0.19184396 6.858623 3.653597 -9.486911 -6.32222 -5.0903697 8.0232935 -10.104703 -1.3958974 -1.7221409 -1.1083424 4.788003 -3.80239 -2.6535654 0.23923749 6.5929737 9.874795 5.2851653 2.6542742 -2.9939668 -0.64259166 8.752419 -13.112066 12.9530735 7.1640625 -5.1483707 4.9055486 7.4089284 0.06351757 -9.456415 -1.2580906 7.894951 2.0264153 4.047189 4.449821 8.363615 6.9009633 -5.397479 0.61349976 -0.584908 6.716372 0.7159009 -6.8388433 -5.776414 3.85589 -4.204862 -2.6139162 -5.090537 -5.166906 -11.3819275 5.594837 5.1982317 -6.233744 2.4891274 4.4410925 5.6069164 -5.4209146 -4.085715 5.65135 -4.1439476 -6.053802 -10.398952 -1.7769964 7.416236 2.5207036 -3.3171306 -3.481981 -3.3892612 7.2570047 -0.39306322 1.9162853 -3.7277644 -5.2358184 -0.36303267 7.8018284 -3.7593048 0.008068621 -0.8052411 5.5534697 -8.60108 -1.5464694 6.52184 0.804077 -5.578157 2.6980567 3.4155693 5.4847445 7.0816393 8.04504 6.1388226 -9.29155 3.3103313 0.57351106 8.641035 -0.16097519 2.949825 3.8286893 4.4268317 0.9461655 5.202057 7.256521 4.022219 6.5120177 5.036023 -4.36816 4.074181 2.5093749 2.5720117 -1.2912824 -4.0681925 -5.1978946 1.8495438 3.1171722 1.4003079 -3.3875208 -1.2666448 1.3721395 4.9815664 -7.3246603 -3.9680011 -0.26887652 -2.0044103 -6.6345325 -3.2861326 1.0206134 -2.547602 6.1239862 1.0322086 1.2560027 6.1503873 -3.5247414 6.833286 1.0713167 3.2593567 -0.45067176 -0.53157115 -10.539119 -9.268369 -1.3945249 -3.4756253 0.834204 -4.862006 0.7078541 -2.2485678 4.5028577 -4.5676956 -4.9179845 5.035306 1.6515152 -1.400225 3.0796604 -0.045065343 5.1453342 6.7297044 -0.9795896 0.54995126 1.6348662 -4.5139837 1.6041951 -7.663423 1.6132946 -4.805328 -1.2621844 5.529045 -0.9148491 5.1852975 -0.10777802 -0.16324417 -3.9020495 -5.3211036 9.111766 7.55392 -1.0666968 1.5138184 3.3464627 -0.6847508 -9.042734 -13.627876 -0.19637363 -0.09533622 5.124518 3.0717573 -4.7958374 -13.157106 -0.23844466 10.656653 5.0103555 3.8316956 1.4784855 12.503901 -1.7055423 -5.224863 -12.120142 0.51422685 -3.2600498 -0.7969353 5.0429792	(22E,24R)-ergosta-7,22-diene-3,6-dione is a 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an ergostanoid, a 3-oxo Delta(7)-steroid and a 6-oxo steroid.
71768139	66.23159 162.7075 -26.267231 2.6106732 39.368088 -177.71596 -46.482803 119.564224 110.81473 59.692165 81.14831 -121.89626 -18.146042 178.30478 30.443287 -23.150362 64.98328 1.9457204 -261.75146 125.728966 -93.77207 -102.3126 -148.09122 -53.14897 -110.90462 -3.1318069 -30.028967 121.3756 -14.521054 -107.81121 14.22116 31.967127 39.868538 77.62415 154.27252 10.353831 29.500006 90.80159 -4.3195424 -74.922676 -59.472206 68.610146 -7.8153872 -52.145294 -100.0443 -8.261728 42.921036 3.8113122 21.562876 42.510536 118.22988 -65.35847 56.495926 72.25364 87.07752 -60.84437 -32.575775 -56.79787 -102.24084 -56.8427 25.801544 -27.364004 47.709213 101.581345 -71.75483 -7.3433933 10.185548 54.25439 46.03592 3.1454136 10.804707 28.878756 -125.674644 43.383022 -9.214998 16.21443 -139.68944 122.64457 61.370174 65.89483 -46.68269 -91.78692 44.24011 56.920547 -43.496277 -15.153854 120.94903 33.255295 104.796776 -110.81701 -36.854706 -26.228209 37.336723 4.570383 -63.331203 9.993071 87.10826 -41.462982 15.017467 -27.767101 21.953072 3.0074918 -137.34407 -15.225853 75.052055 -8.510664 57.628895 -53.887287 15.570405 131.87314 -95.80233 -19.507463 -28.660994 -24.50713 152.72232 -40.329056 2.2844605 -4.82049 128.9558 74.28054 119.73658 -17.962204 -222.93828 -19.538235 116.27409 -146.80605 215.34706 79.15073 -23.470297 125.359184 66.69355 32.552055 -161.78557 145.4913 234.70328 20.614727 106.71873 9.867683 123.294365 164.45618 33.287514 -37.177704 17.80811 83.35953 204.29271 -52.622498 -50.001343 204.44266 -149.79611 23.972942 136.57976 19.541014 -223.05699 -22.441078 -43.05836 53.759552 167.9688 133.19766 117.39872 -87.353294 -87.22638 -33.14601 -220.70482 -31.380825 25.042643 -111.254105 263.45413 79.039825 -88.920364 -40.115818 57.38659 1.6898326 123.008705 -67.69906 21.54708 -36.340073 125.02659 35.65362 71.08586 75.58577 -21.397999 11.387439 -18.138712 -38.056324 108.98639 -38.05983 -0.57037455 -46.031887 11.13944 -61.992977 125.78125 20.552101 4.0279117 -23.663124 -51.30779 73.362946 -21.16733 -68.14137 -48.299683 6.5595236 -9.576727 -82.41834 72.57602 97.85308 87.1939 58.894737 23.215279 -91.1023 74.534836 89.639244 54.191784 43.86568 -29.738607 93.45752 -14.131309 91.61073 33.5811 70.5912 19.195978 -57.389565 -37.77593 -188.74611 -59.874706 27.160309 -92.27769 -109.31729 -50.583412 -62.154705 48.8571 -64.17705 12.343291 82.21912 9.984408 13.297472 -44.421917 12.802619 116.93006 -8.274552 -17.9638 -50.465797 27.901306 -92.476364 -64.075325 -9.399665 55.516743 -30.90068 28.846903 -58.24141 -15.742638 -29.526876 71.50863 68.50815 49.867844 -4.988252 4.833779 105.308586 -15.474124 -177.55893 -50.811733 -25.783392 -50.837135 -28.628824 -47.245815 35.465546 -3.5538557 -51.004436 18.73552 9.405506 1.4909614 10.628534 24.021864 62.593723 65.903854 -60.598328 172.43114 34.892036 49.15073 -98.86578 -7.079959 23.092056 40.613754 -103.15395 -45.455097 19.368298 38.233383 -133.51476 -20.131136 -70.68124 43.251408 -49.009228 2.645103 -62.9426 150.09825 -53.447952 12.89927 -97.6635 -47.338184 24.741676 -5.947763 50.742268	5'-TCAACCGATTTCGGTTAC-3' is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, five deoxycytidine, six thymidine and three deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-A-A-C-C-G-A-T-T-T-C-G-G-T-T-A-C.
11537710	-3.508329 1.7084424 -2.9674397 -2.6690621 -2.3468752 -6.9805527 -5.9551454 1.2921587 0.9071825 1.7022905 9.632991 -9.225936 0.15090322 15.399347 8.199943 -1.5440788 7.690789 -1.4137483 -15.480174 3.815591 -2.1333601 -6.432194 -0.30320254 -6.3909793 -0.09600094 -3.4620316 -0.27295482 12.138955 -2.6179929 -2.1525688 0.43297157 -1.2687212 5.2604017 3.0424488 3.775112 5.2346234 0.7439167 1.9847407 2.5122368 -3.1972213 2.329356 1.7404073 -2.935288 -9.896875 2.4683492 -3.4738903 7.7403345 -5.65064 3.996245 7.8542023 6.7131495 -2.7762065 4.813319 7.5553045 0.23555222 2.30759 -6.600544 -5.849875 -5.425547 -4.3419743 -1.2364147 -3.187992 -2.3405526 5.6501064 -2.0307715 -1.3734682 2.447005 2.0456834 1.592371 5.5883517 3.674679 -2.4648242 -3.6963453 1.5238171 -2.5600417 -3.999877 -8.655592 12.052714 9.038961 6.6581545 -2.2532558 -5.266318 -1.1969926 0.7330499 1.699733 -0.91735375 -2.0951972 -4.6271205 10.790176 -2.9561975 -2.774368 -4.8978186 3.1633537 -0.19237886 2.7378864 2.5385566 3.5891225 0.43024257 -1.7475065 -1.2314618 0.6777601 -8.944832 -8.940193 -3.3139582 3.454625 4.3648806 0.9808246 -5.419343 3.8939304 -1.5217664 -4.8608975 -0.7413848 -6.5442104 -0.9834107 6.2796884 -5.5066032 -0.05649154 -0.7572609 4.196661 8.675558 5.976927 1.724534 -1.8118098 -1.3669322 7.442733 -9.718946 7.3470955 4.9013176 -7.2061453 4.411725 4.4279003 2.0001585 -11.071453 4.964293 12.542664 4.700001 -2.041973 -1.8243442 7.135728 11.017158 -5.7342324 -3.7375147 -4.3433113 7.501009 10.72401 -10.364058 -0.91599995 0.67008287 -8.226445 0.37961152 5.710776 -2.3519359 -17.563622 5.030526 -3.1434772 2.4410455 7.2307816 3.7123373 4.098851 -9.310859 -7.680382 2.4743524 -1.5669537 -6.3787184 10.512023 -4.0164194 10.73204 8.833388 -4.666034 -3.4089575 2.6747615 6.004862 5.480061 -0.9343296 -0.2333992 -1.4296843 6.6499662 3.827529 -5.115396 1.0467768 4.6321826 -1.7343985 -9.28575 -4.2610774 5.246475 -3.2273247 -7.3775473 4.382046 0.948618 1.5312797 3.579853 1.2755375 2.0365486 -0.35025728 -4.678016 -0.26567507 4.038476 -3.810902 -1.2392864 -0.5564407 2.0172544 -6.8405538 2.786579 4.4615817 -1.0135294 -0.9601067 -0.2091026 -3.344492 4.6005726 1.7045958 -5.458686 5.739431 -0.09221874 -2.3778732 4.2564006 1.7320791 0.789616 5.353418 -0.6538557 -2.9450758 2.0757163 -5.8941345 -5.5392528 0.19270045 -7.869587 -1.2642379 8.136775 -2.2864776 2.902842 -4.6011653 5.24628 8.885448 0.53783643 -2.91302 -2.0575798 -0.29938364 -2.0958016 -1.2555482 -2.3578837 -4.269081 0.592386 -4.4888883 -4.1906033 -2.1389174 2.2296715 0.24115832 4.4110084 -0.036584273 -2.8128743 2.6270409 -0.35084352 4.6559534 5.128036 -0.4223523 -3.608756 -2.9409947 2.8123627 -8.099419 2.2423165 -6.1731987 -1.4873074 -7.7621984 -5.718511 5.081365 -6.687781 2.627483 -0.9507177 2.474301 1.838464 5.251498 4.788179 -4.937727 1.2231832 11.768807 9.328086 -0.6297975 5.450108 5.9822593 4.1095963 -2.0517185 -13.378834 -3.6707768 -9.943167 6.538816 6.55157 -6.2455325 4.0627766 0.90724003 9.137656 2.4869957 3.0301647 1.6459572 9.728549 -2.1221027 1.4185051 -5.289771 0.85911834 -0.33794987 3.0655477 4.8759594	5-O-methylcelebixanthone is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, methoxy groups at position 2 and 4 and a prenyl group at position 1. A methyl ether derivative of celebixanthone, it is isolated from the roots of Cratoxylum cochinchinense and exhibits antimalarial activities. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a polyphenol and a member of xanthones. It derives from a celebixanthone.
46906070	-2.971621 19.122156 3.9565208 -41.077774 -4.371605 -38.26084 -2.961754 16.905905 -19.90077 4.8359265 19.196392 -31.466373 4.1972027 -17.402065 -6.4133134 -24.075014 -1.5357687 -3.9113731 -30.762173 16.940092 -34.040665 -25.658438 -9.956491 -35.754246 -15.060116 11.574395 25.144701 19.885551 -19.286211 -33.213097 0.018318988 -20.744059 0.34295607 33.044716 13.095593 25.820997 -3.9143987 25.581448 0.7011641 44.38639 -12.769726 -2.9065645 -7.23526 -7.0791903 -45.173096 -3.8794122 2.2078125 12.447636 -12.5134535 31.310606 29.21985 14.822907 6.2449784 25.448034 24.486612 -5.8393087 21.697836 6.408154 -1.7807531 -10.772266 0.3413998 -21.761751 29.005388 21.486088 -21.122715 18.00377 23.210646 10.066427 4.6847076 3.1148596 2.3074622 25.05134 -34.620087 3.1561575 -17.161493 -2.903133 -22.568676 -2.354241 6.1612487 27.551495 -35.623165 -23.024925 -14.467067 28.05266 23.343464 -17.181316 0.23855183 20.601217 29.850214 -1.405434 -3.355342 4.295126 -2.2088554 23.111233 -1.3311119 7.681902 6.2391686 -2.8157172 -17.833635 10.874596 10.961543 8.494518 -21.132065 -19.883213 -3.5820231 -11.397507 -17.578804 -1.6750603 -3.0551393 32.703514 -28.903078 -18.744585 -31.871183 6.1262484 6.9316974 -10.171278 8.736985 27.254288 8.681326 29.07555 17.996544 -2.0447617 -19.93203 -5.0763674 22.583015 -36.638912 44.54106 46.522804 -3.8285801 15.214118 47.157543 2.1005452 -31.019005 30.604378 28.002575 -10.826962 -11.8101425 -4.889845 58.86107 -0.59981143 -9.237274 -14.626466 6.2806363 29.845171 40.49933 -52.913322 -7.942985 21.272472 -29.13952 -0.5045614 10.816133 -6.7893257 -26.664951 15.710512 -4.938538 -3.9016109 31.08653 19.521425 38.87587 -18.908108 -47.260338 1.7417421 -17.524836 -30.208303 14.651022 -27.445353 48.205154 20.244167 -27.010715 5.5538507 -8.47553 27.487965 10.161943 9.541252 -4.617723 -17.167732 53.926746 45.21787 -49.560448 -56.499504 28.80436 -7.9115796 -23.109173 23.52116 28.005161 16.25605 -16.39905 10.306948 16.116037 29.70323 32.95899 31.991858 8.0441065 -20.82317 -10.172508 0.7927169 20.45799 18.594702 9.691751 -6.8201647 -23.360296 -16.479654 10.446727 27.508848 -8.549715 -14.534829 24.427391 17.010775 20.912645 20.3159 6.592069 3.229124 7.988946 -11.382882 15.704301 14.982091 -37.55479 -3.9325738 20.702356 1.9461455 2.1412861 17.58233 -25.744795 15.509305 -44.951633 7.672605 -7.413413 17.184717 -31.136744 21.720276 1.6930621 9.73719 -37.086155 -19.00058 14.200376 12.542579 23.400375 -1.0943407 -9.469365 5.5881977 15.226128 5.791519 -1.768471 -7.1701317 12.537327 -17.544085 -0.21483235 -6.3318534 -24.476965 12.9172945 36.85964 13.085584 -3.873849 15.6784315 -15.172085 -1.4140174 37.146915 -10.195817 6.545045 -9.727768 9.012962 -30.095156 -10.512502 0.9891103 5.3189077 6.7138996 11.490369 14.125763 30.99016 -19.727251 -8.893244 -1.8801869 15.672593 22.592855 31.050919 -4.942472 -8.418088 4.173323 -8.646017 -5.6745186 -27.756458 7.310228 0.37934688 13.932043 32.10381 3.200923 4.1771884 5.4209714 19.996967 -7.9341097 49.08526 -6.544054 26.678839 -17.56732 -8.270565 -35.092587 6.4158616 0.117560975 23.445848 16.510416	Ac-Asp-N(6)-(octanoyl)-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising an octanoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
73285	5.326198 7.6731615 -2.9498956 0.11563024 -3.649939 -1.1409184 -5.9268236 0.28521472 -0.16525754 6.4870834 4.436857 -3.6492057 -0.72236145 10.937841 -0.17734608 0.8200058 10.310643 -0.8534686 -5.643431 3.7000978 -2.6661026 -5.229245 -8.340211 0.25271982 -5.8293576 0.3956784 0.72073674 9.219862 1.8361887 -1.6419029 2.1166637 -1.2513576 -1.7468159 3.789787 8.116325 -2.953155 0.31973228 2.2827876 -2.6492474 -2.1079538 -3.819788 1.0405589 8.97865 -1.1613892 -0.93748844 -5.5658555 0.5209726 -2.5808907 -1.6083679 1.7461106 5.9601693 -2.8482835 2.828411 1.4809874 1.2455573 5.1852455 -0.41220367 4.0260906 -0.6573518 1.168629 4.172533 -2.7717717 -4.8480315 8.735568 -0.1199943 -0.4966396 3.1250877 3.5241036 2.5782745 -2.048954 -0.7926161 0.46979034 -1.4541695 -1.5509164 4.4469547 -2.1256564 -2.2830355 8.629091 4.80433 4.419453 -4.3514347 -1.4988002 1.5059586 6.317739 1.8419144 -4.0198107 2.0391743 -4.731046 9.381224 -3.6965592 1.555438 1.2048798 -3.2394829 2.2676017 -4.6645427 1.9915309 0.31031907 -0.4118195 -2.8166962 -1.8999783 2.7990787 -6.7707524 -6.325678 0.26587683 3.8776083 4.0804653 -3.766184 -3.985957 -1.7755324 3.3072395 -3.3272092 1.0297176 2.8575952 0.36460418 4.3734875 -4.1169553 -2.0825145 -3.5690668 6.542608 4.046107 0.061839372 1.9131742 -3.4842517 -3.0835977 5.426383 -5.7910852 5.137905 -0.27106673 -1.6648486 4.690825 0.80770755 0.47296894 -8.516043 2.0269785 8.272462 1.6232402 3.3111677 2.6066713 4.1901574 5.4342775 -1.2331756 -2.3887281 1.3944348 5.023302 1.5849555 -1.0157222 -3.665253 4.653112 -4.7055855 -0.6922283 -2.6965322 -0.28912985 -6.641151 2.926896 4.2343335 -3.1677995 3.635768 3.9578629 1.5890366 -3.379836 -3.0267382 2.1524389 -3.9917815 -3.0058327 -6.250851 -0.23516163 6.5379677 2.7522323 -3.1852643 -3.627236 -3.108196 1.4535198 1.4114213 -1.3013544 -1.1540723 -2.1845512 -0.39140028 3.5074315 1.429912 5.158244 -0.8453346 3.0314038 -3.500464 -1.081555 3.758112 -2.1156147 -4.703649 0.086439475 3.4904857 0.5003423 5.05206 3.2741766 2.0866175 -2.8100548 -1.7358769 1.6206201 4.820499 -1.0991341 2.7734458 4.037722 2.3211954 -2.0823123 2.8288755 5.4667234 2.2137644 0.5805323 2.2710805 -3.5576694 2.2464669 2.8673584 2.7259855 0.2821091 -2.4522402 -4.9636354 1.4243704 1.1347469 1.1178737 -4.8329253 0.6886835 1.1566144 3.3327374 -3.398015 -1.9332215 0.8033408 -3.2234426 -4.4700546 -2.1962807 -1.919946 -0.6444642 3.2030387 -0.25217497 -1.4379015 6.3331623 -1.4343706 1.8182619 2.8936853 2.7751842 -0.067151956 -0.4142313 -6.90544 -3.09948 -4.1434493 -5.087598 -0.254905 -3.019855 -2.186209 1.5921073 1.8664752 -2.1915574 -4.144839 3.5085852 4.023589 -1.4366364 1.7672131 2.037219 4.8738556 5.0578423 -4.5947814 -0.44362614 -1.3424686 -5.3178306 1.2534285 -3.1939828 -2.700768 -7.18418 -3.4001637 2.037645 -1.980996 3.7091334 1.1307805 -1.9973335 0.20315062 -2.1428623 5.6372766 2.9880729 -2.945401 0.27241546 2.3738003 -1.5590069 -4.684415 -10.8194685 -3.7408705 -2.85341 2.2963715 -0.49822783 -5.663898 -9.156522 -1.9623182 5.573371 1.7983872 0.03795694 -1.2512314 8.802415 3.891036 -0.96027553 -7.4359035 3.699644 -4.45324 -1.7739254 6.2906346	Isoalantolactone is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an apoptosis inducer, an antifungal agent and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.
445702	-1.239044 4.185583 -2.38423 -3.851624 -0.8882377 -8.594791 -1.0204234 2.3776329 -3.5545342 2.60376 2.4870515 -4.6581907 0.36868402 0.3891011 1.1482413 -3.5374458 3.4608538 0.027876746 -6.977169 4.95757 -4.826639 -6.9453735 -1.1205252 -4.850805 -1.1896685 1.6672994 1.0895512 2.232698 -3.0599878 -6.856818 -2.0629144 -1.4612355 2.9104123 6.782468 1.9906898 5.5364084 -0.7777139 2.939199 -1.6330503 5.6961246 -4.8035235 3.0149214 4.1111875 -2.241385 -6.3717127 -0.403344 3.4300268 0.4309639 -2.9628522 3.2951405 4.6935186 1.5149548 3.1502297 3.658208 0.62076557 3.1965263 -0.3010056 -0.4167719 -2.3499868 -1.4522505 2.248488 -2.6325471 2.4573128 5.269504 -6.167666 2.7659798 1.7746614 3.7989197 -1.3899074 0.54787415 -1.5160712 6.7924075 -7.420655 -2.8406625 -1.9198812 -5.36618 -4.5547047 1.8358176 2.0963635 7.858981 -0.9597408 -4.9488893 -1.2489414 5.4208455 1.8681291 -2.2848272 0.45607877 1.3791322 5.3853173 0.3680348 -1.706652 -3.1112843 -2.527219 6.132521 -0.6677322 3.6726613 0.232731 1.0489701 -7.4374475 -1.452923 1.5463479 -5.254448 -4.2212358 -3.277595 4.3249454 -0.73017377 -3.2277575 -4.5191393 -1.226675 4.593976 -2.9474418 -3.3127193 -5.5436196 -2.4840019 3.4279675 -4.4667263 5.9617543 2.7282634 -0.24187265 6.357944 1.4283596 -1.1269388 -4.8299828 -1.6550491 8.014403 -7.965649 8.414822 5.080706 0.95551974 3.0721333 5.8497734 1.0354002 -7.153616 6.053426 8.092476 0.94067234 -2.2332134 -2.5960855 8.470076 3.1704447 -3.4725716 0.24376456 0.96795976 4.8407 11.720052 -8.862593 -4.4831324 5.0959473 -5.44037 1.7971387 5.004285 -4.439626 -7.3264766 1.6570283 -0.53588957 -0.8771914 7.5280924 1.9845207 5.9216876 -7.9061966 -5.804105 -0.53123116 -5.5470862 -2.247277 -0.22663364 -3.519907 14.564734 5.496644 -5.0393214 -3.9423988 -1.1791179 3.0968614 6.2633495 1.5462296 0.092748806 -5.267827 8.344743 6.6860495 -8.090591 -4.8869553 6.103305 -1.531137 -6.771967 0.5059815 5.3471994 1.1215507 -6.5373635 2.6557667 0.6258994 0.8420521 11.996146 2.1809096 2.4737756 -4.7813263 -2.222205 -1.2984656 5.6164207 2.5984828 0.015858177 -2.1653597 -2.8990457 -5.3709598 3.1403582 6.234687 -2.1355655 -0.7679839 4.634697 0.995277 4.5991626 4.2278194 2.9077356 3.539595 1.1226089 -0.19738454 7.37736 2.9992871 -7.0723405 -0.60128593 1.9548568 -1.3703737 2.635144 -3.6848633 -5.7603397 -0.9435098 -8.8237295 -1.2969508 0.94391197 2.7256901 -3.5214252 1.7439952 1.5733845 6.3628116 -3.0219882 -2.0781236 -0.45953462 1.2858193 0.03247775 -0.47148255 -1.5554525 -2.221789 1.452836 -1.5998956 -3.0037901 1.4993786 -1.3616014 -5.0476413 1.6440887 -0.30070624 -5.037917 0.94018143 5.717497 5.4663644 -3.2242017 0.063390866 -3.2473774 2.7188778 6.704978 -3.6444767 1.6274284 -4.3032103 -2.7086313 -4.94377 -5.84905 1.3259107 -3.6948307 -3.5970755 2.057345 2.7810228 5.289668 -0.58162916 0.031138103 0.24477004 2.398566 8.616499 7.447086 -2.5695996 -0.20471075 3.096778 -4.1892934 -1.9913445 -6.4628696 -3.2521825 -0.8768658 4.3495054 4.793465 -3.1815248 1.416029 3.2636957 6.4555154 -0.1815027 10.492172 -5.1027513 7.325502 -1.8593597 -2.9147718 -8.92463 0.8509743 0.18648294 5.6558456 4.1456	Benzylpenicilloic acid is a penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has a role as an epitope. It is a conjugate acid of a benzylpenicilloate(1-) and a benzylpenicilloate(2-).
6971279	2.999346 2.5884123 0.61350596 -1.4353272 -2.5358012 -4.001887 -1.39214 -0.1506634 0.06922214 2.2592587 1.8796012 -0.6704346 -0.5631575 -0.22210333 -0.07080376 0.5931961 2.4289262 -0.11150655 -0.582398 3.0366125 -2.5277014 -1.855948 -2.9461935 -2.835675 -1.9904575 1.3623976 1.0128162 2.1333928 -0.34285918 -0.6154839 -0.6581935 -0.18771115 1.0433903 2.7860873 3.6950743 -0.45889434 -0.6853792 0.9367259 -0.08020258 1.8820822 -3.3278089 0.31394258 2.0862799 1.4623886 1.1150782 0.38213563 0.6987103 -0.82023185 -1.7823066 1.0236509 2.6812913 -2.013313 1.7177168 0.81815356 2.338929 1.7217512 0.076560915 1.4905394 -2.0282733 0.60309666 1.6036508 -0.5108242 -2.0101988 2.4197137 -1.204604 -0.6344675 -0.13527389 1.4045204 -0.1574416 -1.0966463 0.25617412 3.0830064 -2.8187807 -1.3624003 -0.69757915 -2.8495295 -2.9832888 0.7612859 1.1262003 0.4994575 -1.4049644 -2.7179809 -1.0149609 1.9364175 1.1807357 -2.3739567 0.18293783 0.4295591 1.9582094 -0.76115316 0.33167696 0.17803851 -1.8340726 2.1474214 -2.0845232 0.98348916 0.10421741 -1.1208763 -1.1409836 -1.8672242 3.250223 -3.6018248 -3.196506 -0.82882965 2.647043 0.025318854 -2.7021875 -1.8934162 -1.7468499 2.9628913 -1.1675639 0.43532327 1.7291515 0.024359286 3.6292982 -3.806919 0.47432813 0.21219692 2.4849234 1.087267 1.6739256 -0.86240435 -1.7817881 -1.2052479 2.273991 -2.9757504 4.163565 1.0359844 -1.5911269 0.6349915 0.33428574 1.0584493 -3.7715356 2.5870411 3.8929415 1.4685256 3.1747806 0.5161412 3.425593 2.0092978 -0.8722302 -0.8464373 1.0414598 1.9443325 2.0453577 -1.1057607 -1.5625947 3.4869494 -0.65275437 1.4531463 -0.12803407 1.2829473 -1.6491748 -2.0328228 0.56662077 -0.62343675 4.032079 0.7145467 1.4984074 -1.1251141 -4.575691 0.053409204 -2.3185952 -0.16745576 -1.8702877 -2.7994084 4.992596 1.6099708 -2.9123585 -0.4284612 -1.0933093 -0.01394982 1.4822594 0.30717027 -0.08292529 -0.5600741 0.44504547 4.296815 0.5248605 1.2562523 -0.18745656 0.7820109 -2.6503594 0.43362498 0.2384871 -2.4979362 -0.30470413 -0.9135146 0.27935407 0.8397284 3.275827 2.148066 1.4451286 0.2221493 -1.8932116 2.212764 2.7264595 -0.35769916 0.5326272 0.7021854 0.7336583 -0.2689761 1.9622943 3.146703 0.06272319 0.23892142 1.059487 1.179242 -0.4205076 3.10261 0.5730304 0.08035837 -0.7394086 -0.07302575 2.2854884 1.2387086 -1.1024778 -2.6147232 -0.75107414 0.045777068 2.576497 -2.1635106 -0.9042319 0.85865194 -1.5625798 -2.713178 -0.10922494 -0.5342435 -1.1512061 0.2454326 -0.3728339 0.46004444 0.4839172 0.40431982 0.745468 1.2257568 1.3755109 0.018861193 -0.57560265 -0.24471574 0.46175033 -1.9722049 -2.2539065 0.53838927 -0.77770495 -1.4789146 0.8509394 2.0511754 -1.0492448 -1.2532945 2.5114048 1.6252781 -1.0301266 1.0333976 0.65815914 2.1866045 2.4548135 -4.113056 0.70604473 -0.11260895 -2.1340818 -0.5031942 -0.78978366 -0.4237768 -3.1318767 -0.9308715 0.15890253 0.407219 2.957354 0.38943666 -0.41317245 0.9495408 1.661192 2.7571902 2.8614726 -0.5187381 1.1076567 -1.9075457 -2.721926 -0.5906129 -1.5637772 -1.3841131 -0.977641 -1.2711501 0.7125396 -3.5154226 -1.8536125 -0.50889724 2.2617254 -0.046309263 2.5510077 -1.988897 3.6013157 0.042399734 -0.74007684 -3.8045056 0.09688452 -1.4457396 2.708136 1.1552755	Cis-4-hydroxy-D-proline zwitterion is zwitterionic form of cis-4-hydroxy-D-proline having an anionic carboxy group and a protonated amino group. It is a tautomer of a cis-4-hydroxy-D-proline.
44593365	-3.6714153 4.0400863 -3.511427 -2.5121782 -2.3813136 -7.087297 -8.745911 1.6419377 2.0803554 1.247468 12.078955 -13.320869 0.42136723 22.231651 9.23999 -2.6875775 9.867219 -0.4872863 -19.91972 8.539521 -2.3332527 -7.0512013 2.8186033 -5.3004527 -0.18392286 -0.7480633 -2.4661317 14.439478 -2.7667074 -4.9677553 2.1387722 -1.3604695 6.6091833 7.942654 2.0358443 7.4268484 0.27594337 4.3607907 1.357437 -4.0258064 1.4097035 4.035542 -2.070099 -12.997796 5.2139573 -6.1760626 11.361449 -7.7554393 5.8670115 8.552388 8.312076 -3.8600335 4.652408 7.1627812 -0.6208103 2.5655506 -6.789476 -8.14464 -5.3126 -3.180547 -4.7647285 -3.1132293 -4.23441 3.794451 -0.8787158 -3.9580317 2.5657825 5.435382 1.8230696 4.8078012 4.477878 -3.4177232 -0.97310054 0.33873156 -3.7880242 -4.23357 -10.302802 16.327984 12.859616 12.131246 -0.9787649 -6.8997464 1.8437884 0.5900934 1.5644748 -1.4609972 -3.4436398 -5.3428926 14.10108 -5.927751 -4.7604337 -5.145085 1.2089274 -0.7514377 4.55014 4.3859158 3.6533613 2.9081702 -1.8583136 -0.13351814 -2.4272423 -13.331287 -9.589926 -2.5338173 5.066984 3.9631677 1.3465797 -10.070266 5.1560287 -0.15584858 -6.969457 -0.85400873 -4.9088955 -0.8530825 10.479362 -4.016769 1.3032957 -2.2553594 3.8826985 7.335445 8.727239 1.4105344 -5.477883 -4.2337027 9.540706 -12.320627 8.908343 5.35547 -7.9723473 5.2216053 4.150964 2.6938045 -12.335695 2.6939814 14.533557 7.7001076 -0.46547645 -1.4917092 5.523996 14.98956 -5.845624 -4.73329 -6.921667 5.7065296 13.661661 -9.472863 -1.8737825 1.6084867 -8.389493 0.31880236 8.579503 -2.7388444 -21.197527 4.6444774 -4.0869737 4.8773394 8.305218 1.9610748 -0.12445183 -10.663777 -6.1224713 1.3236028 -3.7336385 -5.0546055 13.706731 -5.9394426 11.454695 9.701279 -4.744193 -4.685399 1.6741942 4.617362 7.996837 -3.340696 2.8139045 -2.554384 6.7866855 4.5865917 -3.6389897 3.8505352 5.9421525 -0.7670109 -8.685237 -4.636853 3.8667119 -3.0802605 -9.354473 7.068288 2.5059898 3.281734 2.0864797 -2.153684 0.9435829 -0.047563165 -7.322699 -1.8741016 1.8804631 -6.2755346 -1.6244837 -1.8250054 2.476126 -6.6001573 2.4971993 4.620453 -1.5395437 0.7683402 -3.2076888 -3.4983 6.2262325 3.4248724 -4.1968145 8.249997 -0.3190984 -0.40756607 3.8364413 0.76742786 -0.047664955 10.416592 -1.801683 -3.4296203 3.6978095 -10.959192 -7.7041364 -1.6394343 -7.9534793 -4.3814774 11.675256 -4.754755 2.5723522 -9.060325 7.986811 15.181695 2.8360062 -4.4004555 -4.941687 -0.5536564 -2.854788 2.0701532 -0.14032122 -4.0602226 1.8429595 -8.313626 -7.25833 -0.89733315 1.902803 -2.0178785 5.853804 0.61984205 -4.607065 1.0754372 -0.08075993 7.36469 9.266868 -0.635602 -5.353353 -1.7857814 2.146472 -6.3553863 2.3636405 -9.787755 -0.110859066 -6.602638 -6.7214456 8.438915 -9.243134 1.7485458 -3.5840952 -0.7095884 -1.3810246 7.366181 5.5792885 -6.59021 0.28919953 11.896417 13.610943 -4.4655046 7.2316537 7.1746635 5.240478 -2.5352304 -15.597528 -8.410926 -10.828827 10.538423 9.043235 -6.87682 4.7599907 0.596993 11.011956 1.6579505 -0.49032962 1.4711114 12.179083 -6.4207516 2.7878387 -5.776925 -0.2656663 -1.4020951 1.5152655 7.9938054	Demethylkotanin is a member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy group at position 7 is replaced by a hydroxy group. A fungal metabolite, its isolation from Aspergillus clavatus was first reported in 1971. It has a role as a metabolite. It derives from an orlandin.
5319924	-2.8920324 1.120939 -3.8673112 -5.6761374 -3.171685 -8.88667 -5.2251906 4.188254 0.011272058 3.4084888 10.352529 -10.567499 3.2781808 15.034342 10.138543 -2.676201 8.515276 -1.5336393 -17.24058 0.33670118 -2.5897794 -9.6214695 -1.2798359 -10.4383335 1.696198 -4.001123 1.5819619 14.538064 -4.563973 -2.6625369 -1.9475436 -0.46568167 5.561925 1.9547678 4.0746107 6.272886 1.1216182 2.9003983 2.746888 -4.0349436 3.138546 -0.87265635 -1.757231 -12.426232 0.7279208 -0.65522164 8.889788 -4.2278814 3.6367152 11.345021 8.138244 -2.041191 5.9993978 10.066836 0.6168692 2.7387521 -9.496965 -6.820647 -4.0913835 -4.149668 -0.99559283 -4.5090933 -1.0332578 5.498573 -4.549292 0.63690305 3.5597615 1.5576367 0.38074368 6.5866656 7.0876865 -1.8019556 -5.944064 1.0485035 -3.4274838 -5.3605947 -10.006324 12.262507 11.443564 5.029682 -1.7491626 -5.1807466 -2.0257916 1.4662873 2.6876168 -0.95457345 0.0038891733 -4.4979553 10.929107 -3.6695857 -1.9419811 -6.0642014 3.1450484 -0.46192557 2.015419 1.5793303 4.135593 0.37101662 -4.4816914 -1.1538261 1.7809786 -9.955004 -12.160445 -3.97009 4.8970795 3.7805378 -0.38142425 -2.8425748 4.396369 -3.1705399 -5.7609367 -0.7070463 -6.986113 -1.7143303 5.891332 -8.239051 -0.30795914 -0.68302083 5.5812473 13.97502 7.304436 1.7994268 -0.4689351 -2.1248858 8.576586 -11.522258 7.7136116 7.8543634 -6.2967105 5.3977003 5.1446304 1.4563346 -13.736601 3.004171 15.780905 5.9248843 -3.36882 -1.8764362 12.771956 13.554949 -8.193663 -4.123937 -4.2435813 9.802655 12.034184 -16.137184 -1.7673776 -0.1324647 -12.080426 1.107021 5.8588343 -3.3336825 -21.859196 6.3560266 -1.7683537 1.4215744 8.962838 6.2734804 4.517716 -11.055504 -7.993535 2.8203573 -1.5601908 -8.497063 10.119964 -3.5633488 11.279472 8.521712 -4.292569 -4.4429703 1.3478048 8.053643 6.8914814 -0.31732166 -2.006694 -1.8705639 9.380658 5.330309 -6.024386 2.4932284 4.924531 -3.3708787 -13.659315 -5.1754746 6.8887887 -2.5922098 -8.368913 4.2511525 0.047642574 1.8295586 6.114914 4.2771144 3.062608 0.50682867 -6.0026855 0.24410981 7.234077 -3.4534593 -1.5390687 -0.12868935 2.3482182 -9.497102 3.999172 5.0841775 -3.0517566 -1.3445014 0.8697145 -5.9643497 5.5106516 0.705299 -5.540158 8.227349 0.76023275 -3.9337347 5.909936 1.2731409 2.1586494 3.9534018 0.36465278 -3.9176326 0.9498783 -4.278933 -7.997246 0.87989724 -9.866965 0.75793934 7.063182 -2.857594 2.8751483 -5.501779 5.0308695 9.145498 1.9906888 -4.687362 -2.7685993 -0.38785136 -2.367881 -1.6710827 -2.2911506 -6.71373 1.1768017 -4.1476703 -5.394118 -2.035328 1.4324965 0.2647496 4.090301 0.41361678 -3.9881964 4.1957817 1.9986687 6.63302 3.068169 1.3423922 -3.7528968 -3.9578235 4.26663 -9.326417 1.6119695 -7.5243526 -0.7572374 -10.756074 -7.8223543 5.3879776 -9.623118 4.6463237 1.9731132 4.366554 3.0466955 5.6089983 3.3032155 -4.336624 1.1581084 15.598865 9.028265 -0.6515023 4.246912 7.8960314 4.4058824 -1.3733417 -15.478256 -1.8633277 -9.129681 5.2907076 7.7878942 -7.4914355 3.272502 0.84106815 12.900482 4.937015 4.3984756 2.5175471 9.557678 -0.49828333 1.1624932 -7.3877764 3.7362018 -1.3220302 3.8443766 3.415202	Cudraflavone C is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' and prenyl groups at positions 3 and 6. Isolated from Morus nigra, it exhibits antibacterial and cytotoxic activities. It has a role as an antibacterial agent, an antineoplastic agent and a plant metabolite.
443029	1.6269001 6.1728683 -4.4485455 -2.2687142 0.2702684 -1.6061903 -12.072173 0.8471 -2.1073806 0.57668716 6.915638 -6.8072815 -0.51853454 8.347459 0.0279748 0.18173647 6.0149727 2.9718208 -9.847902 5.283563 -3.913793 2.1278546 -3.7131283 -5.4295073 -2.0727034 0.9175631 -1.5562499 9.763324 -2.2766092 -4.3731456 0.018829256 -1.537035 3.9185438 7.5292473 2.1586628 1.933177 3.03722 2.9813237 0.21955654 -3.2537043 -4.8613224 -1.8430675 3.739735 -4.153951 -2.1929643 -2.436433 6.482428 -7.3052106 -1.5778317 -0.8107868 5.641406 0.09716077 4.7533226 2.0558157 -1.3424896 3.212127 -3.4211717 -1.7002738 -5.530975 -3.1285207 0.6550294 -1.8187349 -1.8503652 6.911021 0.31386876 0.47145694 0.485147 1.7986895 -0.10618441 3.821452 2.0212743 3.381078 0.6320896 -1.90436 -2.3836145 -0.7310115 -0.31032896 8.585586 10.077306 8.494046 0.8454715 -3.7772226 0.33271924 5.6741 -0.43749288 -3.6008677 1.5161958 0.9247142 13.311516 -4.8674703 -1.9670781 -5.656407 -0.7035592 0.7273667 -2.6237485 5.923441 -2.8430333 -0.6920362 -4.3882 4.087749 2.5352073 -3.9960601 -7.1743727 -0.7476182 0.7540124 2.423451 0.4460935 -2.134935 -2.7435448 6.307405 -1.2275032 -2.8594103 -1.462175 -3.204323 6.495369 -2.7160027 -0.66661453 2.210993 1.9566247 5.342558 3.0422297 -4.741127 -5.7628603 0.0180424 5.1918726 -5.6001377 8.311484 4.5914526 1.5578269 4.689824 3.5165493 -2.628447 -9.897547 5.5794435 9.564105 3.0134492 3.011796 -0.0944504 3.0786583 4.3484964 -0.47520822 -0.1323233 3.6091409 1.7997351 4.4777575 -6.055964 -6.0745955 7.8103933 -4.8726625 0.7704276 3.7141533 -2.4249237 -5.496395 0.0481246 -0.22116543 -0.65910006 3.889697 2.4679875 -0.31637406 -2.755371 -1.0791564 -1.2759614 -9.622488 -2.6383626 0.0038310587 -8.030329 10.313768 4.443862 -2.3341398 -2.3169942 -3.660651 -1.6632859 8.064025 -4.0126076 3.3122077 -2.9714463 0.9268396 -1.8039434 -4.5378666 2.5620594 4.046352 2.0452282 -2.1845388 -2.7693062 6.049801 0.16174881 -3.691539 4.754138 -1.4185821 2.4721396 9.573724 0.74985164 0.70144725 -2.5811346 -4.6655655 -0.7473553 0.3150952 -3.6808047 0.52427137 0.17084831 6.4502916 -4.776165 2.288019 0.75857085 2.134914 3.40018 -1.0711739 -2.9137983 3.0435395 2.1090765 -2.528424 5.391557 4.131577 3.1892524 6.297956 1.5431528 -0.522145 -0.04525745 -3.898328 2.1893911 6.6528277 -10.301626 -5.4321523 -5.151712 -5.1491685 -2.353853 3.1642888 -9.309604 0.8824602 -1.615609 1.403894 5.7200866 3.4074984 -0.97271067 -0.20866853 3.4593377 1.3866907 2.7222886 -0.78441244 1.1054299 0.18387944 -9.452504 -4.797894 2.073099 -4.7083545 -0.9919968 6.667586 2.775378 -5.643222 0.16496158 4.2713776 5.482731 8.302857 -0.9477235 -5.868585 -0.3104385 4.472689 -4.133885 0.8657396 -7.7992578 -0.25543094 0.18722442 -4.317124 2.9538357 -5.8503175 -3.1766677 -2.5840259 -0.43949583 2.8348496 3.767791 2.0160193 -3.8078816 0.83321863 9.08886 12.57547 -6.068566 -0.88758254 2.564344 -5.48745 -3.8821537 -9.166994 -6.361262 -7.263568 3.7095346 3.2368693 -0.6373522 0.84120476 -3.524648 2.5959413 -0.8161123 2.0796487 3.3569062 6.8025436 -4.7342544 4.9976916 -3.6661325 1.3306984 4.225492 -0.26771677 3.2063882	Azafenidin is a triazolopyridine that is 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one which is substituted at position 2 by a 2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl group. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide to control weeds in fruit crops such as pineapple, citrus, melons, and grapes. Not approved for use within the European Union. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a triazolopyridine, a terminal acetylenic compound and a dichlorobenzene.
5282155	-3.8426094 8.7562065 2.1800628 -2.8030028 1.8561635 -25.134901 -3.5068808 3.1567876 9.820422 3.6091824 6.179344 -13.095542 -8.599871 18.321222 11.536054 -2.8499873 9.702936 -6.8419375 -31.471428 14.328506 -8.559894 -17.53178 -8.666325 -10.257286 -5.0314693 1.0858468 0.19741851 11.37832 -1.3814982 -6.004431 0.90950835 -1.5584309 7.2710247 9.652351 15.098227 3.3413546 -3.3381305 9.698268 3.257942 -2.3687537 -10.572229 3.9920173 -2.5244524 -5.712261 0.42881206 -1.050013 7.327975 2.0909402 1.5430505 24.203537 11.133314 -1.8551522 9.735251 4.6550684 9.563573 2.474196 -9.439276 2.2843971 -6.0082583 -2.5405161 -0.6052538 -8.172777 -1.6457896 4.5480475 -5.084046 -1.0205421 3.151504 5.250334 -3.5459409 -1.8799614 3.9665437 2.6413784 -6.791847 5.289614 -2.0392249 -10.135859 -19.115633 20.577986 6.545694 8.567923 -4.6029773 -10.654053 -3.5605206 1.398126 4.6453595 -1.694009 7.7129955 -0.16772202 15.248417 -7.6960382 -1.5527207 -8.7642 -1.610678 1.0907719 1.3935757 -4.4279084 7.888393 3.274973 -5.8219833 -1.9428976 6.4495 -7.794831 -18.172981 -2.2925723 13.782524 5.941507 -0.16101396 -2.0188036 4.548311 0.9212297 -10.435963 3.7261112 1.8324556 -2.7151587 19.803774 -12.684526 -2.530045 1.4238987 11.618022 14.28949 12.20516 3.285644 -15.757788 -6.0578566 12.588846 -21.929827 16.024895 11.971209 -15.173733 7.6063824 2.4708984 4.527605 -16.090183 12.253268 27.885733 9.915641 3.0472214 -7.446517 14.333124 18.298164 -10.153411 -1.9680512 1.8204923 9.181465 29.008272 -11.138554 -7.4735646 13.066083 -16.164198 2.381466 17.435465 -0.6105928 -21.344885 5.0824614 -5.5813084 8.324185 20.236479 8.743616 14.949894 -12.000057 -15.884525 1.2783735 -8.119559 -4.5023866 14.668086 -4.4932513 34.311184 9.634301 -8.906076 -4.788969 6.4176297 10.975416 13.490561 -5.5571055 -0.7370445 0.123515755 13.8365 8.68807 -6.348057 2.8617723 -4.503298 -0.17649218 -17.010933 -3.4523249 4.6975327 -5.181925 -2.3001235 -3.942253 1.3499022 0.04957083 11.530224 2.7484164 1.8736415 6.6183834 -7.2300944 5.2923813 5.0150547 -0.88076675 -1.3307674 -1.1545763 2.8468442 -10.205897 6.712848 13.090691 3.8368032 -1.6439416 -4.4959455 -1.7984821 4.37573 8.749883 -0.49255326 4.3116317 -6.596052 -3.0204163 -0.19204053 8.072702 -2.8362563 4.923396 2.052081 -10.339346 -1.1109186 -10.670487 -5.5826273 4.5782766 -8.646232 -9.756925 0.51648164 -1.2804235 6.6485887 -2.317095 4.224512 11.152391 6.022851 -0.17408192 -7.3395624 -0.61511254 7.2668443 0.90435565 -11.146945 -7.560622 -2.5933077 -8.356703 -5.9045463 -1.0997831 9.455218 0.293199 4.6942363 -6.4655013 -4.988033 0.3973553 3.3985014 8.9610195 -2.474101 4.6844044 2.2721486 6.401244 3.111343 -18.268562 -4.3344464 -4.093915 -7.1619487 -10.049758 -2.6441422 4.929694 -6.601309 -4.387411 5.2899833 3.8440535 7.952086 4.4048204 5.4591837 -1.6672385 -0.63871086 11.758408 22.665222 11.045807 4.0514703 -0.7298581 7.681507 3.410494 -7.0721855 -10.674096 -3.9807944 6.28255 12.986523 -12.225972 -1.407614 -3.7353768 17.67775 5.5218124 3.2580798 -3.253781 21.259455 -2.6997929 6.2296867 -15.52616 1.4173057 -5.7952585 8.715752 6.6217475	Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a sophoroside that is kaempferol attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a trihydroxyflavone and a sophoroside.
72551559	10.050165 21.59367 7.7764173 -12.439361 7.6996484 -25.295944 -6.3487673 19.521965 0.8943842 16.206308 20.731712 -18.107271 -0.025280923 5.3158684 4.649731 -13.849827 4.6534376 4.2657094 -35.845264 10.219765 -23.538366 -19.298233 -17.585478 -24.945799 -18.216366 13.470513 4.46186 23.124182 -12.27806 -18.397337 -0.59488285 -6.044836 1.5639765 18.891127 24.119944 12.113995 0.41902915 28.210165 -1.964142 10.148464 -14.168802 -8.247645 -4.0555363 -9.356993 -23.77874 1.9915698 6.3708906 1.726233 -4.85933 10.874797 26.90009 1.7960544 18.295197 14.3762045 20.900272 -11.517012 3.521391 -3.2410178 -8.240646 -14.080009 4.7914195 -19.192049 8.399923 21.732712 2.5199432 -0.41999817 6.778741 0.15745264 8.013872 -1.3940911 0.8194747 5.067704 -21.84812 10.945286 -3.3006847 3.18983 -18.297255 11.493533 7.5677867 6.068454 -12.831859 -11.4326105 -0.5479135 12.749907 3.5907345 -2.2111795 14.3136215 10.077747 23.742027 -13.362053 -1.9426874 4.5764475 11.551063 1.1156905 -7.644397 -0.8381144 15.5898 -1.5116895 9.792732 9.2258005 13.0828285 11.929074 -13.845915 -1.4277428 -9.738857 1.538948 2.496912 -1.3077898 11.595795 27.473223 -21.45568 0.057745367 -18.11343 -3.9939232 15.334854 0.23956975 -4.677054 2.7940464 18.455347 19.82642 28.414373 -0.50353515 -27.320805 -0.58430237 14.990602 -34.731785 32.255085 23.510527 -1.4463882 25.518011 21.16181 -6.6298623 -19.02461 20.096071 28.516535 -0.71859235 11.782621 1.4973782 34.713852 14.77053 -5.362361 -4.941058 4.8745475 19.59738 33.352036 -32.970097 -8.005151 33.509922 -28.140968 3.040197 15.895927 1.002887 -27.241205 3.4853084 -9.199984 7.2492647 20.382685 27.193008 32.597366 -10.805239 -20.5639 5.313153 -23.61894 -15.936326 15.461305 -10.527091 28.465271 19.023949 -21.16346 4.7411814 9.8224535 17.967922 9.278582 -6.0293326 -0.16439447 -7.069679 32.22441 12.340623 -7.843798 -14.604731 2.4920049 1.1562954 -9.64897 -2.517136 16.783016 3.903553 -4.648711 -2.9549794 7.463372 6.4853888 14.965154 22.238274 -0.36790156 -3.5777483 -7.6678615 6.116577 3.4529583 1.6612861 1.4445298 -0.042837918 -13.593714 -10.968427 13.360762 18.794165 4.0503807 -2.3094194 3.2843761 -3.2902403 13.439143 12.641597 -1.6835139 2.9373515 4.5632772 -4.394004 0.05160415 8.283564 -8.491943 5.0254164 19.265236 -3.2742183 -5.149971 -2.796935 -12.938215 10.272873 -29.807112 -8.238641 -7.791368 -1.0337346 -3.7991905 3.5394554 -1.2835984 13.960595 -9.030398 -9.941187 2.43506 2.12962 26.617382 -5.221726 -4.8069534 -4.4095945 6.12965 -2.750645 1.1485076 -8.949909 14.1718025 2.5193741 5.0219464 -7.578396 -6.385115 6.421825 18.343773 6.2304983 5.0709496 1.6227393 -0.86374867 5.3399887 10.078345 -24.158405 -10.657165 -8.296759 0.71210724 -12.066964 -3.8620489 -6.6299133 10.917642 -3.7578616 6.404116 -1.5054693 15.771585 -8.356525 -4.6662326 3.1879919 14.996033 1.3293042 20.858088 13.886446 -3.250001 -15.337763 6.6107025 -0.53564966 -1.9408258 -6.8008275 -11.844816 -1.5806333 19.720112 -4.1655746 0.7644792 -9.070572 12.657224 0.79648453 22.195406 2.9587834 18.041716 -5.8654675 7.4387774 -20.177423 1.558612 9.233451 8.298826 10.951283	(13Z)-icosenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-icosenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (13Z)-icosenoyl-CoA.
122391280	6.7655344 10.440348 2.5993106 -7.182069 -3.950048 -11.224482 -6.072237 2.4517925 -10.774116 9.542454 14.948903 -8.083464 5.7832537 6.436191 3.9543293 -6.0765557 5.835755 6.33581 -16.267368 6.6058593 -5.742943 -5.208587 -2.9872649 -10.890576 -8.308375 8.092782 7.0104904 17.589386 -7.037564 -7.5313377 -3.5779216 -6.6458716 -4.9789605 6.442647 15.945445 8.79958 -0.2397044 7.7180896 -0.09155452 6.8511453 1.2860651 -8.123213 -0.19740355 -0.2232027 -9.051578 3.2299852 -1.021616 0.6053104 -3.926123 1.6525505 8.9977665 6.2588515 6.1521 6.1143837 2.5001082 -4.411981 -3.170581 1.8048708 1.8527637 -6.0563636 1.026972 -8.973271 -3.0652657 10.31134 3.2326221 -1.8690612 3.6472635 1.2579992 7.4488993 -12.7847185 8.2579775 0.2987611 -7.872444 1.7420337 -1.8143202 2.4973795 -9.076759 9.425774 2.445018 5.308726 -4.5562954 -0.89541316 1.5241367 11.614866 2.5132825 -1.8767834 -4.246473 -0.36550823 10.33229 -6.043217 4.4144306 3.499258 8.542972 -2.4145768 -3.477703 2.0285273 -0.931308 0.54744536 -0.22570658 2.624978 5.69697 -0.03203392 -7.2314725 -3.2176375 -6.964063 6.8876204 -3.4428053 0.2874967 5.7547727 8.980171 -8.272314 -1.1701568 -14.062672 -5.926888 -0.85999346 2.8177996 -8.608597 6.1282573 6.428337 11.009829 16.148712 -0.8433884 3.2311966 2.4040506 10.202673 -22.150118 11.1618595 14.0254 -6.174641 9.774627 10.714051 -7.1416845 -4.7387023 2.1259086 8.686089 -7.544799 2.5147734 1.3619002 14.1861105 3.935006 -3.9474423 0.9076618 6.078933 7.5889583 10.934157 -15.909212 -4.3810115 8.695623 -6.730337 -2.5592167 -1.7765944 -2.197378 -11.269865 2.6816797 0.00594119 0.908611 -1.583172 11.373504 15.820649 -1.7208133 -12.575193 9.672441 0.53619593 -7.001664 9.090676 0.1809084 3.6569865 11.633165 -3.6998193 5.780643 -1.0529834 12.022443 -3.053092 4.11144 -3.1919742 3.6510808 16.445726 4.963397 -6.021311 -6.3948545 4.1402516 3.1585784 -10.077988 -1.9656649 6.601269 4.0717897 -8.071668 -2.1465073 5.0345774 8.189044 5.5422163 14.204288 3.1228302 -5.282597 3.3772366 9.088225 9.618181 3.3816762 7.90221 1.3490384 0.85190654 2.6856482 3.2545593 -0.5220124 6.4195695 -5.024848 1.2145581 -7.7597704 5.6635566 -4.245677 -2.1178744 2.978267 6.9293976 -10.149203 4.665469 -4.138923 0.2525119 -7.868764 6.9949484 -3.5091357 -2.0124207 9.472171 -4.430117 5.0469136 -16.420837 3.3507552 -9.3461275 0.96386105 -4.91319 7.5342617 6.712449 3.1275456 0.8270473 -5.99439 5.308057 -3.3841 9.227442 -6.677292 -9.297787 -11.242225 -3.2897108 -2.3195183 1.1194763 -6.7395115 0.47626835 7.2599483 -4.354649 -1.2491196 -4.6958256 10.020206 9.920124 4.154893 -0.913288 2.8498845 3.9689322 -5.8038974 11.275854 -0.3903357 -10.497762 -5.043005 6.4529595 -7.889022 -3.0527701 -4.2142572 3.2480683 4.370906 11.651394 -2.5212486 9.675585 -4.0662217 -7.201637 -1.7491006 1.5976703 3.4951391 0.3912982 13.796931 0.95157665 3.427092 6.494215 -6.49339 -9.107034 7.966141 -6.26337 2.2143142 9.889367 7.320478 0.09889726 -2.618595 10.136533 7.025215 7.28812 3.5122447 5.0914397 -2.2722695 1.5150566 -0.4829269 0.16720584 3.7576265 5.674665 2.161053	(7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoic acid.
86268	-2.6923 7.1397834 -4.2224073 -2.4914062 4.7982936 -8.638633 -12.252994 1.9760033 -3.4009266 2.3939743 11.977914 -6.805424 -1.6386414 7.3574166 1.5912201 -0.24122798 2.8955636 -2.1711578 -13.729323 7.617768 -13.198226 -4.335351 3.6215062 -7.294326 -2.6749284 -1.2837348 0.41517967 6.055256 -0.80767995 -3.3387294 -5.67458 -1.2505443 6.405651 8.422123 -3.0284219 8.647488 6.8138003 3.992378 0.016688235 -0.54055876 -5.0495095 -2.5477452 1.4391981 -3.206946 -4.7733917 -2.4069927 11.6131115 -8.495896 -3.1345022 2.9866536 7.618816 4.8853645 9.236055 2.9365273 -0.21295752 4.3220787 -3.210177 -4.510419 -8.812873 -2.1747148 4.9953723 2.3931906 1.5589 -0.63259524 -2.279741 4.0261817 4.740351 4.9867787 0.6964325 3.3166053 1.2360976 2.8391922 1.2719475 0.9770413 -5.064105 -4.304701 -1.8976007 5.907718 15.357195 5.1285715 6.421902 -6.4238195 -1.5794699 -0.9305888 1.8133358 -4.938148 -1.9563484 2.8213315 10.507699 1.7728959 -4.638943 -9.71082 -0.18932617 3.5295188 -0.35762638 3.7038317 5.3473477 -2.2534 -8.359283 4.5131264 -0.5502552 -0.92827904 -4.9355354 -1.4250028 -0.78334135 1.8629119 -0.9951756 -1.8528833 3.9840384 3.745969 -11.209994 -4.1915073 -0.7477572 -4.227047 0.8614452 -4.0983877 -2.3260486 2.750158 -2.229806 7.1003923 7.3538833 -7.5202985 -8.152639 -8.343226 6.7292438 -4.344465 9.424917 5.6294227 -0.28964746 4.223254 4.0309033 -5.832957 -10.589492 8.218076 5.9656205 5.7005134 0.6987506 -9.61519 3.0920966 4.2126737 0.49563813 -0.023553263 2.1772091 5.0184255 12.311864 -10.790379 -5.1042976 8.840311 -7.3138094 0.27720895 7.9925694 -8.469844 -5.3231297 1.1586372 -0.22832009 -1.7776334 7.1000147 0.9693712 -2.5990186 -4.05526 0.5370455 -1.9381394 -8.524386 0.67539626 2.179356 -5.6367517 13.074511 3.0716996 -7.797968 -6.9003224 -0.28356415 -0.50657547 11.78359 -4.31337 9.124107 -6.2892847 11.014279 -0.09498023 -5.122028 3.0398796 9.14887 3.8848715 -4.7353373 -3.5559316 6.7827845 3.7651658 -9.903119 4.6088386 1.5748566 0.7127652 13.721324 3.0187 0.00011098385 -5.587635 -7.0670996 -4.2627506 4.568527 -3.655671 -4.168684 -0.0030908985 0.6579008 -10.741132 5.2641196 3.9665055 0.0010281056 3.9380982 -2.894297 -3.2437634 8.105732 5.1848946 -7.670209 10.002218 1.7888813 6.3233776 7.4203196 1.7085042 -3.7044425 2.1321332 -8.3189 -2.256936 4.9533153 -10.193014 -10.082096 -6.0957103 -3.807791 -2.7624881 9.664717 -6.5085917 6.2493854 -4.502008 4.4206595 16.911938 4.2236657 -1.3796102 -1.3414834 3.5826628 -2.7384274 4.5630145 0.9083741 2.1600065 2.1122217 -6.335458 -3.3587763 6.292967 -2.1442194 -1.0051502 11.25959 1.9326316 -9.425721 1.867583 0.52122915 11.320836 11.533284 -3.67464 -13.283016 -2.9991407 5.900299 -5.4795866 3.0037854 -8.0774555 0.86423355 -0.75326335 -2.0756056 5.602463 -8.192137 -5.201328 -0.77444994 3.1114814 2.6263967 6.1966147 5.532711 -2.6910214 5.991078 10.723704 18.123398 -8.693617 5.2738442 4.968502 1.3366592 -1.5922512 -13.545768 -6.4023647 -8.29881 9.086545 7.197438 -2.007466 3.5249882 -5.5820646 3.3534937 -0.23563024 8.115311 3.9797008 6.580585 -6.661571 7.151922 -3.9042218 0.46566024 8.034578 2.9491782 3.486938	Flusulfamide is a sulfonamide resulting from the formal condensation 4-chloro-3-(trifluoromethyl)benzenesulfonic acid with 2-chloro-4-nitroaniline. A fungicide, it is used to control Plasmodiophora brassicae in brassicas and Polymyxa betae in sugarbeet. It has a role as an antifungal agrochemical. It is a sulfonamide, a C-nitro compound, a member of (trifluoromethyl)benzenes, a member of monochlorobenzenes and a sulfonanilide fungicide.
6001	-1.3836721 4.8086553 -3.7368872 -1.9695238 0.21388346 -5.1814795 -7.0909214 4.653218 -3.4363809 1.610635 4.9780226 -5.3191857 0.66219544 11.392881 5.057304 -3.2184827 5.8231754 0.055845436 -9.325888 3.304272 -4.4390182 -0.7381024 1.6303972 -5.4525023 2.8575861 -1.3950142 -1.7322518 7.5696454 -3.07706 -3.6894479 -2.9978738 -1.2820247 4.814304 2.4415088 -0.89625925 5.380036 2.132579 2.490924 0.39687878 0.14676109 -0.9749528 2.8245075 2.3353004 -6.601319 -0.69493353 -1.2970184 9.3860655 -3.5735924 0.6141411 2.3040154 5.194115 -1.1154076 3.0649593 4.985012 -3.6870227 -2.0397584 -3.7167258 -7.4947686 -5.3096175 0.14694105 -0.2792199 1.841009 -2.0295484 0.5732265 -3.3337328 2.7465866 -3.1331255 2.9382267 -2.691416 1.8997875 -0.12612665 2.228368 -1.6920519 -0.67973804 -1.6091003 -2.3779771 -2.6985192 6.998254 7.248323 8.789466 3.0947158 -3.472631 1.6433622 0.16384315 -3.20375 -0.50091374 1.5182606 -4.1127872 5.444965 -1.9452412 -2.1180778 -7.261204 0.021087747 0.8321444 0.9399472 2.2265384 -0.84710085 1.5472167 -7.896077 0.6939421 -5.007726 -5.51147 -4.853384 -1.8921696 3.6109273 0.30981475 2.2277465 -6.2289257 3.3557708 -2.464218 -2.3003428 -3.2774487 -5.3194256 -3.1952176 7.4574404 -5.2019453 4.8449855 0.57554996 1.2087342 6.7873354 1.4275742 -0.31435448 -5.676252 -1.1660001 9.253072 -7.0586424 3.0256712 3.918344 0.11622558 1.1843882 6.009801 1.6208963 -7.554366 -0.37841195 6.8816724 3.7265055 -4.7068934 -6.695654 -1.1127741 7.5762157 -3.3951817 -1.4653449 -2.6184146 5.3798294 9.269181 -4.5651145 -0.60156816 0.36705533 -6.1996727 1.4323704 10.148485 -6.280266 -14.757162 2.5895162 -2.0272796 -0.39150962 2.4897594 -0.20928901 -0.43908438 -9.786793 -0.582127 -0.52240866 -3.7155213 -4.2437153 5.837898 -1.8401725 7.7117457 4.8854337 -3.0044193 -4.298635 -2.39573 -1.6057553 6.3451114 -0.73404795 3.3124828 -4.305543 3.2980578 -0.8337716 -5.7551203 -0.35455322 9.799355 -0.6255529 -5.1387434 -1.8564885 2.8660848 -0.7841813 -8.84501 3.336919 -2.623722 0.3477357 9.119215 -3.1028838 -1.6898816 -3.0013351 -5.92135 -3.1479874 2.8318944 -1.6028379 -2.6978815 -1.9646206 1.6398652 -10.40897 1.6446557 2.0505853 -0.56973606 3.0530028 0.88757205 -2.9179542 8.589721 2.61497 -1.9778664 8.906723 0.94040406 2.361359 5.2464013 0.96889216 -2.0604491 3.6769888 -1.5932944 -3.6739483 1.3348073 -9.958437 -6.132862 -5.7709746 -7.0826807 -0.27299675 8.920265 -2.7343085 2.3154984 -4.950963 3.522143 10.761537 3.204888 -2.306623 -2.9139466 -0.80784136 -2.5767894 0.086027265 2.8915322 -0.883533 1.0167038 -5.548644 -3.3088825 -0.06818284 -1.9502443 -1.9942656 4.626259 0.98660684 -5.9314756 2.1441448 1.798775 4.808162 5.1788297 -3.0529518 -4.615914 0.07407622 4.5235114 -3.6253085 1.7864522 -8.941363 -0.5241822 -2.6874404 -7.123483 5.6036816 -7.8519287 0.30135185 -3.5504372 -0.12161943 -0.08858933 6.081704 3.958778 -2.4581864 2.3986228 9.298954 9.815825 -5.6694756 4.2162633 7.5321717 0.5831044 -2.2067342 -8.33868 -9.4358835 -6.070376 7.6275773 2.708966 -4.0616326 5.5538487 0.204669 5.300395 -1.0212721 1.4380968 2.843662 6.741702 -3.456264 2.0212693 -3.304702 1.6061858 1.2720565 -0.6229527 3.6155243	7,12-dimethyltetraphene is a tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke. It has a role as a carcinogenic agent. It is a member of tetraphenes and an ortho-fused polycyclic arene.
6477	-3.9642181 3.759897 -3.3237853 -4.6598506 2.095961 -9.233038 -4.710359 3.5846596 -4.0096774 2.935102 6.2819967 -5.1152225 1.9265616 2.04489 3.843246 -3.9890606 0.5253371 -0.6274235 -8.469772 4.0017514 -5.9826107 -3.6803126 -0.7285806 -6.6339736 2.1807516 -2.6571462 1.8284365 6.1894073 -4.2987123 -6.415094 -1.4914867 -2.136919 2.185237 4.8920965 -1.2037864 6.9790955 1.6817342 3.783388 1.7607918 1.3227525 -1.221792 4.3886027 3.1309505 -2.145059 -4.1464553 -2.1929295 7.819808 -2.58986 -3.807689 6.6950846 7.1890864 2.008915 4.6089926 4.444158 -0.25985524 -1.0166515 -2.7799115 -1.5074029 -4.5476174 -1.2773944 2.5114722 1.4330554 0.76521945 -0.7443114 -6.020915 5.557873 2.3026044 0.6744137 -0.67625463 2.4427333 2.766197 1.5168412 -4.187517 1.4966235 -4.200059 -1.4410653 -7.1925297 3.881496 7.447154 7.501322 -0.74898916 -5.0677342 -1.2586856 2.3430305 0.048872173 -2.9469504 -0.90963817 -0.30280322 6.97691 -1.1756195 -1.8789032 -5.2499027 -2.5065966 5.5797834 1.04226 1.9141217 5.31612 -3.0200546 -7.8466063 0.83570296 -3.424801 -2.0709238 -6.9575105 -1.3902891 2.568184 -0.81405425 -3.2900243 -6.2730207 1.8039352 5.158876 -8.772395 -3.2003937 -4.189301 -3.18102 4.8496537 -3.1427345 5.6982007 4.3266287 -0.85589063 9.053417 1.1766027 -2.184536 -3.0187993 -4.2725797 9.078116 -4.9294415 8.246573 6.3828917 -0.31884998 3.290436 6.043026 1.9014428 -8.422619 5.557031 4.570732 1.3649235 -2.687466 -5.676062 5.8228908 6.034565 -1.6600354 -2.2395623 0.39855963 3.0263495 11.392565 -7.828147 -3.9366574 4.7712054 -6.432135 -0.42370856 8.32854 -6.2372675 -7.821016 1.8861208 -0.2490935 -2.7715116 3.6551683 -0.34483826 3.1945653 -5.6277933 -3.1646612 -1.7635801 -6.835092 -1.5961012 5.4383564 -4.0387874 9.536846 4.858425 -7.3131757 -3.7020895 1.8904916 0.19488296 6.3659296 -0.060426816 3.071815 -3.680692 8.415433 4.3875437 -7.022547 -1.4897137 7.2468953 1.2143466 -4.995657 2.0332787 2.9136498 3.0735555 -7.1606827 3.231096 -1.4964052 0.2614275 9.031388 -0.96133065 1.7333195 -2.036331 -3.52754 -3.2065272 4.5955024 1.3081216 0.2508036 -1.7852795 -1.6478207 -12.146392 2.115707 4.7654953 0.31928945 3.1032016 2.4133792 -1.130824 6.6166873 4.9393644 -2.8098419 7.044511 0.9718509 2.4154356 5.2944856 3.1142135 -4.008321 1.3911912 -0.8708696 -1.8761528 1.9090804 -4.6785297 -10.503527 -1.0000308 -5.2985287 1.8476669 6.1043944 0.3668202 1.1128713 0.28358087 -0.47309506 10.331339 -0.7608958 -3.7918477 -1.774421 2.153599 -1.6149689 0.34600002 -1.6253079 -2.141283 1.9865053 -1.8534054 -2.2380297 -1.5860761 -2.5727482 -2.5690172 5.9865217 -1.6050329 -5.458222 2.6091647 2.1300879 7.1419625 5.342816 0.1543335 -7.2747374 -0.54350436 4.2754498 -2.0673065 1.1546224 -5.8099947 -0.5018768 -4.390956 -3.043253 3.9122531 -6.1119633 -1.1814394 -1.4636662 4.504757 1.9739227 2.5751007 1.9228022 -1.6200017 1.7797724 9.5101185 9.701781 -5.194786 1.8813207 5.341602 4.0514975 1.5108029 -10.285515 -5.413982 -1.4248788 8.009384 5.9765806 -4.290476 5.019341 -0.85134923 6.9292216 -0.7901732 6.749316 -2.2353203 8.1582155 -3.40868 0.4041475 -6.072999 0.5444131 1.0910473 3.279772 3.8266573	Acedapsone is a sulfone that is dapsone in which both of the amino groups been acetylation. An antimicrobial drug, it also has antimalarial activity. It has a role as an antimicrobial drug and an antimalarial. It is a sulfone, a secondary carboxamide, a member of acetamides and an anilide. It derives from a dapsone.
9548596	0.90317893 2.6650026 1.006501 -2.6707757 -3.2854164 -6.0017195 -0.9132709 1.2772303 -1.0450907 0.9193965 2.969245 -3.5193324 0.06443259 -1.4287391 -2.3798702 -1.7118108 -2.6799898 -0.5356202 -3.9173956 1.8450011 -4.842374 -4.7167287 -2.3879886 -3.0833526 -1.7812307 1.813988 1.4167267 1.0739356 -0.828054 -3.4059901 -1.2196128 -3.8510792 0.17266506 1.870985 2.3079464 1.3324418 -1.099795 1.9462805 -0.3178289 5.838944 -2.6408272 -0.8287119 -0.20210283 -0.30336705 -1.99411 1.5982342 -0.26221797 0.6222765 -3.0853252 1.3207259 4.6739163 0.8301408 0.28796092 2.0331645 2.5995193 0.51342195 1.8318428 -0.05207865 -1.2285441 -0.36442953 -0.3031873 -1.5290123 1.4160675 1.663395 -1.8879701 2.033388 2.9469361 0.95396876 -0.14114636 -0.05057764 1.8893054 3.1328697 -3.3290317 -1.7609044 -3.365459 -0.99260944 -2.1328473 -0.90865505 -0.7225416 2.876923 -2.7406092 -3.5606139 -1.1696684 0.8740934 1.3315506 -2.659911 -0.32007104 3.7545695 0.48470345 1.5637841 -1.0352261 -0.6515903 -1.9452624 1.6962299 -1.9864047 2.6223352 1.0930153 -0.61279434 -2.8362677 -0.051007867 2.8467531 -0.4862126 -2.0362265 -2.508813 -1.0956923 -2.4126453 -1.1447496 -0.19253424 -0.7834031 0.44045776 -0.6053104 -2.7513902 -1.695785 0.8328688 3.067247 -0.46379423 1.8255748 0.255449 2.541563 1.2855935 2.0841677 -1.5084162 -3.1659894 -1.1837761 -0.016325533 -1.4382477 3.4143772 4.9202766 -0.19908649 -0.9646598 3.4885583 0.62128866 -2.880987 1.4106624 3.1304908 0.3253223 0.05406466 -0.9826133 5.2708035 -1.1834519 -0.0029728413 -0.6022381 0.13336518 3.2557771 4.7667866 -3.7117643 0.047265247 2.013656 0.7467829 0.17041197 0.10255295 0.79353845 -3.584169 -1.0116477 1.4814749 0.9973778 4.021332 0.9451034 1.0267606 -0.20177245 -3.1511147 1.1353678 -0.032706395 -3.2881699 0.61519974 -4.474658 4.128614 1.0362756 -2.0220456 0.81850874 -1.0483688 2.4861307 0.94520986 0.07153822 -0.025929883 -0.88252383 4.535812 3.2078218 -0.93338746 -5.221794 2.777113 -0.5084727 -3.574851 0.753333 1.0548735 -0.5253762 -1.9121501 0.43650386 2.3445754 2.1361032 3.5908265 4.1578026 1.3659602 -1.2173455 -2.5548775 1.1977464 1.8815471 1.2865963 -0.57079715 -2.3119226 -3.1851702 0.191041 1.7409348 2.0533466 0.6394923 -0.75605506 2.0482242 0.9678154 2.6893148 1.7754918 0.6771185 -1.1642365 -0.7779362 1.5392444 1.8868033 1.1341907 -3.2638335 -0.8306895 1.5335473 0.7084903 -0.09935122 0.44806698 -1.9347342 1.5790203 -5.192889 -0.7889366 -0.86264443 0.12178041 -3.1236787 1.7980809 0.1443618 3.4781618 -2.4345837 -0.82065123 2.1002057 -1.0201828 2.1394901 -1.5220146 -0.006293595 -0.339386 1.7860811 0.108848445 -0.51061106 -0.55820984 2.3049102 -2.0217943 -1.135704 1.3284488 -1.5461158 0.37038708 3.143212 1.9086125 -1.3570604 2.7971613 -1.4556038 0.7074244 2.1518762 -2.6578715 1.6840384 0.52289355 1.2431831 -2.238917 0.8043457 -0.20236449 0.17059493 1.4208428 1.3856436 0.83772147 3.3455977 -2.3038998 -0.36761457 0.6750716 1.8737637 3.1075063 3.984349 0.58300984 2.2124617 -1.4345027 -2.2207534 -1.1260393 -1.1398419 -1.3617285 -1.7807825 -0.12117932 3.6595733 -0.96261287 0.30840164 0.4819405 1.2265143 -0.37870324 6.2176566 -0.15372664 2.6214683 -3.6078963 -1.4650215 -3.4781244 -1.7647235 0.44490775 3.6102352 0.92874515	(3R)-3-hydroxy-L-aspartate(2-) is a C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. It derives from a L-aspartate(2-). It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid.
1021	-1.7988864 2.5988295 -1.0809691 -1.4496946 0.41845536 -3.7842302 -1.1570382 3.591705 -0.8641588 0.49384663 -0.7705765 -4.2357335 1.8248351 3.4324214 0.49037135 -1.8978698 3.1341243 1.4142438 -7.0728617 2.958163 -2.5215514 -3.9734704 -1.7279755 -6.6041436 -0.3834995 1.3465058 0.6534534 4.605244 -3.2634377 -3.4019887 -2.3278449 -1.3667625 3.4345632 3.372983 1.3917223 3.7586372 -0.17505716 4.9651494 -0.677657 3.6887033 -1.8767087 -1.0614425 0.27184063 -2.3931713 -5.228558 0.19199355 1.3389361 1.0837353 -0.59323317 3.422369 1.3650769 1.0042304 3.0319772 4.56919 0.35614523 -1.3093246 -0.04999836 -3.4111428 -1.3617256 -2.1980433 -1.8684074 -2.680237 2.0571516 3.7779396 -2.038605 1.0868268 -0.1965504 1.4465544 1.4333563 0.8380729 2.0092165 3.0723608 -3.4731479 -0.97235066 -1.2636892 -1.3410918 -3.1919315 2.5184617 3.2034652 5.0871997 -0.44421145 -2.867961 0.30419552 2.8527803 0.27463382 -0.3857996 0.9351134 2.2885642 3.1845913 -1.5358149 -1.8676251 2.5713792 0.76262283 0.7710824 -0.79032874 1.030206 -0.11699256 -0.9794102 -2.458944 -0.46722618 0.92779857 -1.524883 -5.3213444 -3.5891302 0.30367523 -0.07077528 1.8815469 -1.6124486 0.5798861 2.285195 -0.32315382 -1.7510815 -5.026615 -1.9335828 1.4371297 -3.342388 4.3819666 1.1623899 0.8222618 6.047662 2.7532022 0.1576109 -4.872405 -0.8738724 1.9979628 -4.5422835 4.4771395 3.0059323 0.14540336 3.2599294 6.49547 -1.4737928 -4.369645 2.5801861 6.8457675 0.7644289 -0.36555165 -0.7452851 9.259105 4.918376 -3.2023911 0.11336088 0.048171863 4.3233285 6.14075 -7.1869164 -2.827897 3.4669008 -6.2201786 3.2302706 3.4630463 -0.06805621 -8.715854 -0.11717952 -2.0824022 0.6561763 7.452239 3.3700678 5.3666086 -3.5929523 -5.6425414 2.1275759 -2.2568247 -4.677633 2.6501458 -4.568977 6.120863 3.2455091 -1.1225368 1.1720078 -0.5813594 1.5890367 4.2892056 -0.9367308 0.6022184 -1.1220417 5.4961185 2.764165 -2.9471626 -3.0998056 5.6740336 -3.0127194 -3.4964411 -1.3178093 6.415153 0.15105636 -3.2935348 1.8099844 1.0062115 1.5486042 7.41417 4.178447 0.2216456 -1.3470861 -3.5004616 2.1074746 1.8194638 1.2952334 0.7312347 -2.639088 -3.4503522 -4.724804 2.6443164 2.20463 -2.1028264 -0.6300168 1.3982837 -0.05221829 3.0447607 2.6733692 -0.37760442 4.8258233 2.3255727 -2.9408393 5.0586395 -1.1024574 -3.678872 -0.8105801 2.5691812 -1.3316555 -0.41903657 0.4623775 -4.1490555 3.8160868 -8.008718 -0.3020524 0.21459383 -0.43924248 -0.6165359 -1.7057406 0.05810179 1.8820496 -1.8282629 -2.2946005 -0.283338 0.85429776 4.3036885 -0.096535385 -0.5190096 0.638864 1.8673631 -2.017636 -2.8656921 -0.048418403 1.9293036 -3.61032 1.6268476 0.7071913 -1.2249177 1.4195566 4.547116 1.9670835 -2.2095935 0.97078395 -2.8841286 -0.9491533 5.0585623 -6.388371 -0.025189131 -4.0058107 0.7837526 -5.2477517 -1.7159157 0.8778038 -2.3600807 0.8459523 3.0916452 -0.5544137 1.589426 -0.7016054 -1.4730401 1.7821234 3.6994746 5.772896 4.3888464 0.3106824 -0.30490756 0.29960877 -2.3109138 -1.8422194 -3.8736389 -2.615121 -1.809567 -0.4313467 3.4917107 -3.8845637 2.268678 0.7485961 4.922538 -2.1334944 5.5680895 -0.8124128 4.3774767 -1.964383 0.313699 -2.84235 1.4670668 -0.11754591 3.838796 3.6101975	Porphobilinogen is a dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of pyrroles, a dicarboxylic acid and an aralkylamino compound. It is a conjugate acid of a porphobilinogen(1-).
56927811	-6.037163 8.538918 2.1855235 -0.2861842 0.53697085 -33.241173 2.69622 0.43206525 16.196613 7.790764 3.5451252 -7.7056317 -13.277167 7.229024 10.159029 -6.844629 5.612191 -12.50847 -33.365284 18.448156 -12.57073 -21.73279 -14.532427 -9.297978 -10.555635 0.13756964 3.8861911 10.69787 -3.4062285 -6.81311 0.62285584 -2.4359562 3.4949899 16.343872 20.119074 4.5417323 -8.328971 16.028194 2.6080472 -0.3909034 -13.1769495 8.302063 0.5423641 3.984695 -7.1328073 -1.6243203 1.7587457 6.7405 -4.5008717 30.747404 10.571528 -1.4364215 17.455029 7.054985 19.071157 3.7857182 -9.257735 15.088646 -6.578423 -5.805681 9.19675 -10.131654 1.507109 8.037575 -14.528522 2.6818259 8.4553795 5.6361356 2.392684 -7.026636 3.32966 4.441451 -14.409004 4.0359116 -2.6499176 -12.560024 -27.776642 17.775888 4.2621994 9.042958 -12.092434 -12.289691 -7.787431 6.794218 8.350913 -6.134225 5.3487067 6.0937595 13.3149185 -2.97373 -2.0334933 -0.02143339 -4.6797743 9.650587 -3.1819067 -6.273019 16.976458 -0.30623072 -1.3580682 -3.5021904 8.354328 -0.6510576 -21.249622 0.38936755 11.846535 4.3102 -6.929716 -3.108348 2.8273144 8.111607 -17.443323 7.8097987 4.4102674 -3.1812541 18.24549 -12.030723 -3.651845 11.079049 11.630475 16.83308 13.92575 5.2943416 -16.002388 -11.006836 13.66351 -24.845337 26.761831 9.839209 -16.201145 12.245109 2.106909 4.916203 -17.293196 26.440931 26.906183 5.190839 9.7769375 -6.3309207 23.988718 19.008091 -13.05848 -2.1526637 3.699411 5.8526435 34.06532 -12.902549 -12.120774 23.711607 -15.521748 1.3594601 12.7312765 1.3126559 -7.7449994 1.921987 1.7982044 8.098197 26.027557 11.646736 27.872272 -4.9738398 -26.5695 1.1430002 -15.520784 2.615851 6.9169455 -5.43255 38.904266 10.287329 -20.559914 -1.8567947 15.013974 16.71916 13.797691 -1.3269813 -5.22367 1.1440002 23.35898 23.151106 -5.7182946 -4.8900948 -13.130699 8.556267 -15.466995 1.9033544 3.2045643 -0.6438183 2.0094347 -8.840252 7.320643 0.17162266 12.458177 9.561001 8.135197 10.851455 1.041016 5.4469843 8.374826 2.2305865 1.7670474 1.9190198 -3.6147203 -8.179071 11.583756 21.873528 7.253457 1.846077 -0.70959693 3.1993666 1.440459 14.388326 -0.62397724 -4.2760897 -10.703723 -4.630002 -2.9628148 11.9847355 -4.0363765 -4.130449 4.3421826 -7.301159 -6.012836 0.45134276 -6.8171387 14.194499 -6.0175133 -14.87524 -11.883331 10.41943 6.13212 9.96481 -0.2083257 9.152853 2.3571286 2.5351763 -2.241994 3.0066426 15.622396 -1.1338756 -23.030933 -9.120355 -2.8095129 -0.984807 -0.69194525 -2.7125158 7.6873674 2.0711877 7.3385606 -11.42985 -6.5998945 -4.369486 5.0120764 6.679884 -7.247657 7.4710965 3.6255195 9.862025 1.9342996 -20.695185 -6.145719 4.8785276 -7.2574778 -10.188044 4.717543 -1.4497333 1.0970948 -9.039263 8.069884 10.6522255 13.560814 -1.5015945 1.5263894 -1.4097537 2.5105839 7.8054647 23.457138 15.973512 -3.1727777 -10.798868 12.319833 6.7997103 -4.655543 -2.9344249 4.0848947 5.074328 18.184914 -16.100407 -3.4467027 -4.391307 19.955252 5.060973 14.8030615 -13.6086 26.36792 -4.862933 3.9478233 -22.738264 -5.3751726 -6.277204 15.932727 6.042677	Beta-D-GalpNAc4S-(1->4)-beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S is an amino trisaccharide comprised of a glucuronic acid residue between two N-acetylated galactosamine residues, both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
90659881	8.414204 20.578234 6.664927 -7.5780582 5.568762 -23.43462 -5.189863 14.548882 3.3169296 14.496277 19.031773 -13.196883 -0.77362084 8.381396 6.4685564 -11.115758 6.077729 -0.29145616 -31.177845 12.470088 -20.658175 -17.707796 -17.846727 -15.540681 -17.617628 7.723177 4.2965817 17.768854 -8.073245 -15.706075 -1.3713015 -3.495271 1.1978325 15.352853 20.607065 8.647647 4.0912476 18.55522 0.19923484 5.7150555 -13.389133 -1.1338066 -3.7679143 -7.9401636 -17.028938 1.9526925 8.827203 -0.76986045 -4.6298256 7.1053243 23.386806 -0.6655363 14.158302 10.821174 18.39953 -5.48889 2.4199336 -1.9208362 -9.710611 -12.164698 6.092261 -12.050686 8.124303 13.444142 -2.5690424 -0.5772085 8.445457 1.7284245 5.5408287 -0.17301479 1.3232536 7.114796 -19.095655 6.044132 -1.7204561 2.6023984 -18.684229 7.801029 6.3806877 5.5238276 -7.7109394 -10.287632 -1.1928655 8.366007 3.0325208 -2.236418 11.575774 7.686595 16.030651 -9.35255 -3.7477427 -0.5079928 7.142511 2.5752625 -8.786437 0.9923209 14.596814 -1.1332319 5.164398 3.3577373 10.033921 7.726767 -10.678372 -1.0359126 -3.7669995 -3.0023994 0.6688584 -2.5376232 8.007868 21.878517 -18.496809 -5.409827 -13.184028 -3.4596448 14.863109 1.3028666 -4.127793 0.86557674 14.366174 12.708189 20.301296 -3.8804328 -22.978485 -0.3818148 13.499112 -25.047024 29.180525 17.169456 -2.5560749 21.644201 13.361353 -1.1144513 -17.59216 18.108866 24.430252 1.8724694 8.813393 -0.69597405 26.557758 15.769262 -0.003623724 -6.376367 4.3200345 16.706608 26.785389 -22.846891 -4.136464 26.464561 -21.804483 1.9783269 13.75086 1.0726608 -23.546797 1.2710828 -5.1373734 4.3026156 16.574114 20.445387 22.868114 -11.003599 -14.142979 3.8877552 -19.830147 -10.878699 10.257004 -11.832841 25.758053 12.627846 -18.604921 -0.78050613 6.4557223 12.917014 10.991484 -6.2473164 1.7762232 -6.539593 23.789803 9.961038 1.6421808 -5.310314 1.7193431 0.3554647 -7.257067 -3.4282165 11.711204 -0.16341393 -3.95806 -3.1276336 3.6426847 0.102764964 14.1264105 13.403275 2.7885103 -3.0286386 -6.85558 5.4060555 3.9493906 -3.5106053 -2.4922483 -1.2667079 -8.296355 -10.490375 10.941553 16.946388 2.9896467 3.6936488 3.1447055 -4.187663 13.739608 12.452488 2.0669184 3.2938635 1.5186843 2.7243729 0.16215982 10.406946 -3.4318788 5.5790024 12.929041 -0.28316963 -2.5968404 -6.8745384 -9.607134 7.201219 -17.529287 -9.852708 -4.7352643 -0.9396278 0.09512188 -2.086504 -0.41968095 12.939843 -4.9308677 -7.6521044 2.6972275 1.8510593 18.874893 -5.8367114 -2.829707 -5.8130355 7.1924925 -0.18215102 -1.0632474 -7.5470905 12.089832 -0.58640194 2.700156 -5.508211 -3.9105053 0.5397191 14.965107 8.2870455 5.634721 -0.17400524 -1.5062568 7.186847 6.3143516 -17.921629 -6.116142 -5.611533 0.13858683 -8.35653 -4.114803 -4.3028755 6.6829553 -3.7277956 6.7395215 3.8864644 11.115568 -6.3576446 -0.74313784 6.1623354 14.346131 -0.17638724 21.23488 5.8460426 -0.0066399723 -12.012133 1.7178547 2.7589157 1.733354 -5.3598886 -9.215615 1.652532 14.072786 -6.960751 -0.3020875 -8.4087715 8.282195 -3.7301548 17.048365 0.94569814 14.643133 -6.730869 4.8443174 -15.880331 -3.6232738 9.638461 5.6075473 7.50835	Trans-3-hexenoyl-CoA(4-) is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-3-hexenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-hexenoyl-CoA.
6857654	0.8101623 2.0771902 -0.14574455 0.1915646 -1.1365829 -1.2147077 1.4058229 1.8726578 0.513558 0.98096347 1.6585639 -0.6185613 -0.32545516 0.29561314 0.029717498 -1.070729 0.20666564 -0.35477325 -2.3622394 1.7996954 -2.3793576 -1.8472855 -2.2380793 -0.30932075 -2.1352606 0.22689895 -0.58105785 0.67647314 -0.66764003 -1.4690577 -1.3370842 -0.18740691 0.8545813 1.2479649 1.7783256 0.58990175 0.6958995 0.6279424 0.5895734 0.06533477 -1.5772593 0.4147839 -0.20201805 -0.9160202 -1.7006122 1.1535072 1.8142514 -0.86434436 -1.0605844 -1.2030133 2.5355358 -0.6513192 0.9448801 0.82468635 1.7952932 0.009967625 -0.2619887 -1.0103638 -1.3747604 -0.6930199 0.528834 -0.22038293 0.588976 1.3162208 -0.74165165 1.1409727 0.6177838 0.098583445 0.9775963 -0.18620186 0.20365137 1.251595 -2.055632 0.29217488 0.11436107 -0.079677284 -1.8479055 0.4797498 0.22189029 0.5919876 -0.2415594 -1.3285916 -0.30511168 -0.14743558 -0.51073503 -0.3991618 1.470112 0.3960017 1.2403718 -0.24431483 -0.4905175 -0.5428294 0.36787713 -0.45151132 -1.2774427 0.44721606 2.7543764 -0.99956596 0.557194 0.040709518 1.4866953 0.84839284 -1.3565063 -0.49870992 -0.75653726 -0.92399096 0.1522757 -0.24630207 1.0023787 1.7184308 -1.7573248 -0.57930744 -0.05771081 0.44769722 1.1182628 0.97833705 -0.36217922 -1.234184 1.0487239 0.39909738 0.946696 -0.16503957 -3.6472104 0.2384169 -0.10658018 -1.2564709 1.8021255 1.8862579 0.08673493 1.1135921 1.295051 0.1508818 -1.9322304 0.949425 2.0059698 -0.07259986 2.5755253 -0.67216426 1.8921163 0.7863665 0.8072201 0.6170452 -0.36939073 1.3267311 2.4781947 -1.626832 -0.7283058 2.7356715 -0.79949296 0.21268043 1.9926728 0.26135284 -2.2445319 -0.7365292 -0.1558106 1.162721 1.612667 1.5621357 0.85841894 -0.6728748 -0.24825403 0.89587706 -2.0801313 0.31820565 0.44943255 -2.4379172 2.2734714 0.67210597 -2.210441 0.16561286 0.7923462 1.2264454 1.0933254 -0.34596628 -0.040926248 -0.6737536 2.2703142 0.7895579 1.9019939 -0.11282957 -0.6635001 0.18218906 -1.2003322 -0.27218774 0.05087194 0.48200512 -0.03391221 0.15484907 0.46704736 -0.11339748 1.350914 2.340313 1.1498024 -0.5648088 -0.65847147 0.68968594 1.556752 -0.062455878 -1.1800504 -0.40518162 -1.8658721 -1.2270504 2.1504493 1.9749156 0.9467422 0.90619123 -0.20249292 0.16138664 1.4687042 2.2217293 0.01824196 0.44071722 -0.11423104 0.18143308 0.41079518 -0.34405977 -0.5877266 1.4197328 1.9942439 1.1230061 -0.5220829 -1.3324225 -0.42960954 1.179583 -1.2003239 -1.4977741 -0.22613354 -0.39122435 -0.7057842 -0.38806054 0.10789099 1.8404742 -0.12735367 0.9468168 -0.20121512 -0.46124208 0.7774725 -0.6466489 -0.017726012 -0.3034463 0.6677322 -0.97150123 -0.955039 -0.5325323 1.03881 -0.5438448 0.08508226 0.31697607 -0.28863776 -0.75618553 0.7012796 -0.31063247 1.1222155 0.47329998 0.42661482 1.1449604 -0.31647855 -1.2978415 -0.18809512 -0.11099689 -0.043473363 0.19319183 -0.19081858 0.098802835 0.90175706 -0.9897143 0.26997322 -0.8783177 0.9252308 -0.7990686 -0.2750084 1.2870889 1.3345544 -1.2868872 1.5492806 0.4489027 0.49569258 -1.4817657 -0.09331289 0.10091157 1.0803483 -1.585655 -1.6018188 0.008359969 1.4771675 -1.8664432 0.18676916 -0.3166855 0.028380126 0.2758916 1.2706406 -0.94299674 0.55007553 -1.0531867 0.63119155 -0.21768388 -0.7235315 1.1902714 0.53873557 0.6247558	Hydroxidotrioxidophosphate(.1-) is an inorganic radical anion, a phosphate ion and a monovalent inorganic anion. It is a conjugate acid of a tetraoxidophosphate(.2-).
71464493	3.4890866 5.035562 1.6605006 -5.5084004 0.7078434 -7.4648285 -4.91004 0.39408743 -7.989566 5.205793 12.008321 -6.444355 4.1742435 4.487394 1.8715553 -4.596679 1.6453967 2.0750885 -13.004796 3.9638681 -2.2705407 -5.7960477 0.12884322 -5.478762 -5.6848946 3.3679035 2.7970743 10.886133 -2.789472 -8.339765 -1.0845453 -6.0872254 -4.282391 2.8917725 10.102401 6.2289824 -0.299811 8.26731 2.5501096 6.066937 -1.1401117 -3.8659246 -2.5779562 -1.3980744 -7.179943 3.0418513 1.4702721 -0.9597803 -1.2590992 0.9770562 7.907226 2.5266874 4.809818 1.6508509 3.9628863 -3.607336 -0.16433364 1.0109302 -0.60891014 -3.9668386 0.9814596 -5.433922 1.033001 6.8872457 -0.16635036 3.1953027 3.4745002 0.1122126 5.0757394 -8.0305395 3.545271 1.1592798 -5.9721284 1.2117859 -1.630327 2.0457141 -7.257817 4.9229555 2.7412453 6.208097 -2.9679356 0.4020087 -0.9244905 7.788556 2.5671585 -1.8517126 -1.8787754 0.19112417 7.075719 -2.620029 -0.5301898 1.70764 5.356467 -0.59016705 -3.4810898 1.862369 1.6085291 0.7380981 -0.35696125 2.0053058 3.9737794 -0.77105796 -2.6562994 -1.267563 -7.754766 3.1324925 -1.6722641 -3.4444835 3.410114 6.4680424 -5.092159 -1.5910732 -10.582933 -3.9235158 2.668877 4.8632927 -3.8417118 6.837444 3.911801 4.9804296 10.308218 -3.1817455 2.4149585 0.14619376 4.836239 -16.72228 10.45226 12.292046 -2.8196409 7.1700487 6.4915695 -5.3803945 -5.7872705 3.120709 5.26021 -0.58018017 2.3028429 -0.8626894 11.346318 3.690611 -2.5231671 0.8340516 1.8412206 3.1877432 9.028727 -11.333833 -0.6925201 6.790611 -4.30296 -1.7700046 -0.5649823 -1.2443776 -10.848116 2.0773678 -0.52885634 0.9164246 -0.5572612 6.18979 11.494247 -2.562707 -7.7021003 7.6312275 -0.34735024 -5.603084 7.077314 -2.4156852 2.4746609 10.165815 -2.0869367 4.325629 2.093195 9.833605 0.48175433 6.6007156 -0.08622302 2.1836214 12.200825 2.9847226 -4.7570753 -5.3473673 3.6724665 1.7129093 -6.0254035 -4.538269 4.7854233 0.9589935 -8.922462 2.0105238 0.9338253 4.844182 6.9040995 10.945923 2.2002363 -2.8301654 2.1051307 3.0168045 5.9772406 3.2524076 4.2934427 1.9327989 -0.940264 0.73817235 1.2379739 -0.17198297 2.911611 -1.9847796 2.511929 -4.128218 4.8779964 -0.32728124 -3.0261328 1.4367803 4.0006685 -4.230398 1.8108249 -0.45657247 0.13667616 -3.5846283 5.026848 -1.5683538 -1.241309 8.270902 -5.5195556 2.0530338 -10.316279 1.657625 -5.675585 0.21084127 -1.9843024 3.0074828 7.0214715 4.5532265 -1.3595557 -5.889865 4.8128176 0.0011829808 6.1583996 -3.6568017 -6.775711 -4.780853 -2.0965526 0.8781671 1.6169453 -3.0111299 0.74593514 2.570936 -3.147358 2.220461 -3.194292 5.144145 5.0276246 5.5018673 -0.3973719 0.96695304 1.4915762 -2.6315966 7.1549263 -0.14639774 -4.5235214 -5.2047887 5.0618787 -5.42339 -2.4968517 -4.4874854 3.3471272 4.019448 5.7606955 -2.3429098 6.5639606 -1.4192512 -4.454235 -1.9101771 3.82281 5.381828 0.9501661 6.3921847 0.56509817 1.7954036 2.967514 -5.299472 -5.830096 4.220534 -3.1962433 3.1233723 4.1538644 5.4212365 4.1624613 -3.6402187 3.0151222 2.2717745 7.2936635 3.685448 3.349391 -3.4620621 2.2571301 -5.504842 -2.2937884 4.4731946 3.2940853 3.3143446	(2E,5Z,7E)-decatrienoylcarnitine is an O-acylcarnitine having (2E,5Z,7E)-decatrienoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
33498	0.064831704 3.2337177 -5.0998974 -0.11700545 -2.053975 -3.9907403 -3.0860882 0.027701639 -0.1390579 1.848126 0.4508523 -4.1579084 -0.23441541 4.6643786 -0.79295427 -1.3763654 2.1647751 0.19448397 -4.0713315 4.1025357 -0.29924244 -3.6627476 -3.5500731 -2.0081654 -1.5745846 0.40408626 0.18595016 2.1993358 -1.302162 -4.130106 0.15866211 -0.1944962 1.4807013 5.505429 3.4502852 2.1409588 -1.7080022 -0.96312314 -1.6251096 1.4236877 -2.3570313 3.182016 3.7231042 1.4639962 -2.7084386 0.4758657 2.9896228 -1.8062494 -1.4089527 -0.9141846 3.8876126 -0.8563857 1.3509578 1.3918102 0.22911164 0.42442024 -0.10785878 -1.1559112 -0.6278425 -1.6045876 1.2694286 -3.188436 -1.0481246 4.1614633 -4.2035546 1.7439499 0.7738663 3.5501144 -2.9762778 0.69337654 1.7992882 3.0069897 -3.9799967 -4.1900454 -1.1945485 -3.467618 -4.4920354 2.1504195 4.140701 4.0520253 -0.7887512 -3.2409816 0.8751151 4.005097 0.06898703 0.5479946 2.115219 1.5192231 6.462742 -4.1096106 -3.9385684 -0.57948965 -0.6364275 3.6338694 -4.1701126 2.8596764 1.8529445 -0.82638055 -2.3240597 0.5728343 2.6465638 -5.7084565 -4.8209863 -0.1692042 3.3782048 -1.6655744 -0.52194107 -1.5325289 -2.5837653 3.0098045 -0.01706136 0.20278719 -4.0851607 -3.171336 3.867635 -2.4360518 2.6614528 0.8534369 1.6477537 3.9412844 0.53361833 -2.5905735 -3.319409 -0.30955514 2.4972692 -4.0472574 7.7757874 1.7564162 -0.42394677 2.8749447 3.0637493 2.2597175 -5.842919 3.248056 7.7520313 -0.48446798 2.5473187 0.8888637 4.391533 4.757757 -0.890233 -0.19744694 -0.6141014 0.8646793 6.366435 -2.1187885 -3.550113 6.4138308 -2.6788821 -0.21008632 2.4402137 -1.1667706 -4.208881 -0.02714453 0.40433925 -2.0352116 5.1390653 1.9068449 1.7434623 -4.697561 -3.2432723 0.094935805 -6.7827826 0.11899551 -0.63387 -4.575526 9.018353 2.7677608 -1.7408788 -2.0382142 -0.35130164 -0.63038886 6.610867 0.69881445 0.048049584 -1.1056466 3.2804601 5.487719 -0.6362715 2.4154496 0.32385677 0.19036448 -3.2302773 -3.1768034 0.6877961 -2.409335 -1.1164116 1.51869 0.3150811 -1.1923467 6.2676063 0.649512 2.9107733 -0.83429444 -2.3031688 0.5129681 0.7915226 -0.51544565 0.3436026 -0.5758597 -0.48548916 -4.8609376 0.26657772 2.9014432 0.6236515 1.2887796 2.7976208 -3.594858 2.6333346 1.5305263 3.9248688 1.0189884 1.7659477 3.251935 2.1675894 2.3248546 -1.2417347 -0.10108943 0.09827994 -1.5826573 2.010147 -2.7038512 -2.3381038 0.16291937 -5.4524755 -3.0442576 0.5331804 -2.1799228 -2.941699 -0.81326556 1.9231044 2.8073974 0.07378271 -1.2207158 0.2592026 0.9327931 0.034591436 -0.5583353 0.03543666 -1.1419634 -0.6307139 -4.169078 -3.0168657 0.25922936 -0.46068263 -2.5620177 2.2021894 0.8819621 -1.4205458 -0.9704635 4.242576 3.5972018 -2.0883725 0.2324152 -0.9909866 2.8004777 2.9656587 -2.3856654 1.2499913 -2.8157086 -1.7828422 -2.8962471 -4.156801 -0.5305847 -2.5633185 -1.2374938 2.163845 2.8363192 1.4885463 1.5331651 -0.52191055 1.1211655 1.1065948 3.7888887 2.037399 -1.5288923 0.5444055 -0.38735318 -2.665508 -1.6636564 -1.9784712 -1.0077903 0.34102413 1.1567599 1.1693829 -2.4724355 -0.24453044 2.4617043 0.33386028 0.29294443 2.0273275 -2.7088635 3.8061004 -0.32616535 0.46721727 -7.004514 1.2715418 1.4235386 1.0823269 2.2103088	7beta-aminodeacetoxycephalosporanic acid is a cephem monocarboxylic acid derivative having a structure based on cephalosporanic acid, deacetoxylated and carrying a 7beta-amino group. It is a monocarboxylic acid and a cephalosporin. It derives from a cephalosporanic acid.
11175137	-0.34820002 6.891983 -3.6010263 -1.7793773 0.7692333 -4.0671134 -8.777285 1.7553087 -5.00597 1.6086388 5.719548 -5.4369903 2.4367223 8.522614 2.9128704 1.2638141 4.075746 2.6338856 -8.065056 5.538731 -7.043344 -0.7469224 -0.8203232 -6.2107234 -1.2516755 0.3210432 -3.4291081 8.418605 -2.9986086 -3.7457268 -1.983591 0.5196479 5.613571 3.7818186 1.2469155 3.3754206 2.8275847 1.4616793 0.6082497 -1.2818846 -3.5489874 1.8173087 5.4331427 -5.153946 -1.2569691 -3.1166067 8.403323 -5.1629696 -2.8093364 1.799894 6.025987 -0.8054567 3.554058 1.9735284 -2.6098185 1.7668998 -3.840749 -3.3575864 -6.6713004 0.72903395 -0.3910674 0.24049166 -1.1795123 5.217667 -1.0315846 2.5534956 -2.9435687 1.2824173 -1.1142764 1.4551951 -1.3593924 4.92917 -0.012696631 -2.0477939 0.31936872 -0.6132872 -1.8787336 8.748618 8.128058 7.852538 3.4294548 -3.8604965 3.3466332 1.682577 -1.4541389 -2.6388776 3.4727929 -3.1167536 11.467344 -4.1628666 -0.5803339 -8.814707 -2.669977 1.0801584 0.17525399 3.9815283 -3.326716 -0.88458306 -9.047798 0.5573506 -2.2684624 -5.8874197 -6.227429 -3.769466 7.0995526 1.3280258 0.0030763522 -6.3332815 -0.88352156 6.426759 -2.971318 -4.8471417 -2.6306486 -3.4467485 8.412999 -5.3687057 4.6690125 0.28396422 1.8860668 6.7612567 -0.3758775 -1.9541572 -8.520407 -2.201718 10.518529 -7.2847443 6.288577 5.1866555 2.212117 3.696841 5.133805 0.038879618 -10.660978 3.0196612 9.152002 4.432872 -0.67061436 -5.6561055 1.9959261 5.8855596 -1.2379397 0.3839236 2.3801622 5.417569 7.8814893 -6.3988256 -3.6348965 3.4915452 -6.350793 2.4096713 6.7358994 -4.076884 -11.100414 0.61981773 -1.8475506 -1.7306885 4.4181557 0.45076576 0.16933508 -8.812679 1.525001 -1.2225676 -8.017329 -2.277738 3.1407113 -4.929474 11.631514 3.2415636 -2.1123486 -3.1313837 -3.071143 -2.1821914 6.678834 -3.4012446 4.38321 -4.5288215 1.2365443 -1.8335981 -4.467659 2.3781624 6.245595 0.5728936 -5.50316 -2.3555942 7.8337774 0.02830416 -7.9100027 4.063384 -2.62699 -0.97776467 12.586039 -0.6451224 0.28363377 -4.9021974 -5.7620325 -2.159815 4.796474 -1.8496362 -1.5487902 -1.7345095 4.4282637 -9.862029 3.46419 1.8774729 2.9970095 5.2260504 0.40160805 -2.1080925 5.814499 5.3196163 -1.5783579 9.011268 2.9931612 1.4323668 9.247329 2.124599 -2.2266653 1.6581846 -2.6384394 -1.0766201 6.7585707 -13.224195 -7.7977147 -6.1810846 -6.879333 -1.3962455 6.660298 -6.6893635 3.7913363 -2.9957237 -0.24134701 9.034715 6.025769 -3.306737 -2.2404525 1.507616 -2.4566603 2.7925415 1.5726917 -0.97879493 1.1682371 -9.603852 -6.863273 2.9785748 -5.55142 -4.774006 6.276578 2.3874521 -6.551715 1.7685145 2.137992 5.9842777 6.512872 -0.9921132 -6.1067295 2.68224 5.823146 -6.0628843 2.0223162 -8.5056 -5.6872654 0.25151694 -8.41211 5.6386633 -10.923097 -4.3143606 -2.7877545 -1.0648444 2.510583 4.574513 2.0547006 -1.1896461 -1.6032782 9.846869 12.907454 -7.8606205 2.4476538 6.1782827 -3.0565202 -2.418035 -9.2708845 -10.84263 -6.7800145 8.930298 2.0182202 -5.492077 1.0345013 -1.1560867 5.505828 -1.0992204 0.83562195 0.9042013 8.386552 -2.4396927 2.7760017 -3.5618553 2.5976367 0.22385395 -0.1814261 4.0574045	AT7867 is a member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of piperidines and a member of monochlorobenzenes.
65181	-4.097719 4.8101525 0.25896874 8.651614e-05 1.9068203 -12.732887 -3.0804243 0.7319568 4.869108 0.06290786 0.91209424 -5.233386 -3.8086808 8.924152 5.309375 0.21298577 5.289583 -2.3890908 -18.072826 8.083459 -5.588066 -7.023389 -3.2281327 -5.845751 -3.8862424 0.18474746 -1.5586085 7.178704 0.67976534 -2.6714764 -0.46940643 -1.4402037 5.8562903 5.000136 8.538712 2.4747036 -1.3487847 5.022969 1.4784853 -0.9434411 -4.919505 -0.44721472 -2.5230305 -3.4602134 -0.42337096 -1.6064365 4.365077 0.38664412 0.47111115 10.688013 5.433014 -1.4229668 7.1355057 3.2000384 5.48265 -0.20070016 -5.0696807 0.098764464 -4.5730963 -1.85179 -0.8804558 -1.4005221 -0.39761704 1.783871 -3.0734322 0.7879557 0.2472866 2.1978374 -1.9038562 -1.0802045 1.2305616 4.031101 -3.1275508 1.4869462 -0.92567235 -3.4762924 -7.9969835 7.4557548 5.604411 5.4771357 -1.0187159 -4.4351745 -2.1040347 1.2926922 0.43242168 -1.7229725 5.0099173 0.19917502 6.7165475 -3.2966542 -0.3459325 -2.7985668 -0.8416875 0.57966363 0.10746148 -0.14957431 1.9939517 2.0120237 -3.3949575 -1.182703 3.5094986 -2.313912 -10.084287 -2.1376257 7.2381396 2.379139 1.6004397 -1.1712282 1.4059263 2.7008636 -3.8157513 -0.66467774 0.45592877 -2.3321023 10.877347 -6.8838477 0.47746152 2.282453 6.734969 6.589831 6.215325 -0.6520143 -9.726835 -2.309311 6.0339675 -11.469512 8.864456 5.095289 -6.454542 5.8369074 2.5016663 -0.53653187 -10.415775 7.9758043 14.767281 5.5688424 2.7647593 -6.114614 8.14223 10.931255 -5.93605 -1.1034842 1.9955815 4.2936287 14.904426 -5.7899446 -4.4166107 8.167685 -9.544818 2.099766 7.9147506 0.25479063 -13.087419 1.1497014 -0.72928876 2.8417377 11.729544 2.4702263 6.1917186 -5.3318405 -6.529969 1.4293385 -5.646144 -2.8999465 5.675387 -4.574128 16.29281 4.660268 -4.35453 -1.6445652 1.277445 4.484888 8.019718 -5.423061 2.4663317 -1.5810169 5.2724752 3.4178872 -2.9883595 0.33965164 -0.0293445 0.5244928 -5.779763 -2.4845736 4.7955794 -3.8903942 -2.8151433 -1.0824491 0.27817282 -0.6764308 8.372141 1.227081 0.7832341 2.7837613 -5.2009764 3.866108 2.897952 -2.691292 -0.54438573 -1.0351137 3.2563574 -7.2983313 6.2194147 5.173434 2.605446 0.042237878 -2.9758778 -0.9469609 2.5420601 5.215786 -3.2804973 5.0394197 -2.7606356 -1.3296361 2.771509 2.9433775 -2.0053804 1.5986185 0.33660167 -4.362143 1.4885176 -6.7071486 -2.1358967 2.9532123 -4.5758557 -5.225021 -0.65003955 -4.3220997 5.832486 -2.0925164 2.1940322 4.4056478 3.574258 1.5742264 -2.6286416 -0.8596596 4.900431 0.3689235 -5.316429 -0.62846315 -0.32381442 -6.843397 -2.393756 0.53116584 3.968576 -0.26171935 2.9919577 -1.5431285 -2.7230146 1.7073191 2.0929189 4.7310905 -0.23835286 1.6880856 -0.62979674 3.5608084 2.1696236 -11.906428 0.003576927 -1.3141265 -3.9854262 -2.9183042 -1.1138158 1.1464036 -4.953358 -2.246209 2.4940655 2.3339047 4.188788 1.1575668 3.3619053 -2.092621 0.3337238 8.385091 13.279123 3.440966 3.2752159 0.40307313 1.4275126 0.026627712 -4.19214 -7.425945 -5.23824 2.230212 5.405355 -7.079225 -0.779554 -3.1494987 8.084451 -0.10725672 1.8131449 -0.060137153 11.797154 -4.103214 4.529631 -5.9622736 0.7293566 -0.11132522 5.2070026 2.7470975	5-bromo-4-chloro-3-indolyl beta-D-galactoside is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a beta-D-galactoside, an organochlorine compound, an organobromine compound and a D-aldohexose derivative.
132274124	-4.0701213 23.529888 13.018178 -0.1198042 5.2774353 -56.957047 4.116312 -0.25431517 34.791122 10.439165 -3.609174 -15.808247 -28.8271 22.538733 14.076565 -7.824343 14.42301 -21.459412 -71.07153 32.26514 -16.16481 -40.26717 -30.907053 -15.738487 -28.815763 8.884572 4.171145 16.952986 4.291656 -15.854956 5.484754 -3.4291935 9.32015 24.88039 50.856155 -1.3388298 -14.160609 30.404001 5.096988 -0.45313337 -33.75032 7.710416 -6.526551 4.1557403 -9.4319105 1.2408373 -3.0865154 19.073845 -1.9714146 59.626286 18.78953 -8.20868 26.93529 1.1442089 41.85702 0.9336849 -10.118957 24.046865 -10.22209 -6.3283343 8.891944 -21.825802 1.5413724 17.1649 -14.275311 -2.6004846 9.333966 11.442837 -3.5683396 -22.70254 1.858895 13.9239645 -23.768536 15.294571 2.0967243 -16.827671 -44.934254 35.413517 -5.6914673 7.4393554 -23.515287 -20.285143 -12.8063755 7.5562925 13.700804 -3.8832083 27.028492 8.788977 22.778019 -12.488259 -2.5478294 -2.252355 -1.2976267 5.1477766 -3.5292253 -16.66857 23.23894 8.67821 1.7426081 -7.9934483 26.13388 -0.003922254 -37.49599 -0.8368411 25.865396 13.992059 1.9469846 4.9701695 6.234518 12.364767 -19.507822 18.479656 12.983856 -7.319129 42.474403 -26.464865 -13.740477 11.911221 30.45343 22.196386 29.636135 9.717533 -36.955235 -9.722039 14.587519 -58.649742 43.55752 22.071272 -35.14889 22.818802 0.5822147 7.3795915 -29.4245 43.066364 61.9919 14.864969 17.58502 -7.9924736 39.981007 37.67856 -25.153154 2.047382 11.926364 10.559034 63.780643 -19.938292 -24.383728 46.704365 -37.25519 8.764281 29.872746 12.122567 -24.886433 9.180093 -4.3125477 22.17946 52.041348 29.44761 54.94613 -12.099831 -50.10548 3.5573797 -23.259375 -2.2651503 18.290442 -6.763484 81.697014 20.275167 -26.012138 0.73459256 23.358198 30.949926 22.433615 -10.641697 -8.003325 3.6464539 35.37326 31.4008 -9.663059 -5.1770244 -30.94373 7.077655 -28.499878 -1.7627269 6.198045 -9.924534 12.221787 -25.21297 8.395329 -3.9163733 19.158195 16.984035 4.937862 19.266733 1.429271 22.71206 2.6068726 3.895624 6.115579 5.8145947 2.1051106 -3.9318032 16.664202 37.299934 16.868486 -4.6401196 -11.106126 1.545424 -3.1196253 24.092295 5.4387927 -7.61766 -23.667738 -14.138057 -16.051819 23.41716 -6.444489 1.4812539 14.404464 -20.040451 -7.6728387 -6.253913 0.85413164 26.401218 -12.745945 -29.310413 -29.456097 5.4070506 15.293416 10.99513 1.7772298 7.452443 9.485993 5.3960433 -7.877068 3.8547497 36.63715 -0.8549011 -38.161514 -16.820017 -10.948216 -7.7694154 -1.7457612 -4.126312 26.514463 7.6212993 3.4690847 -21.511606 -5.318735 -4.78248 8.9081 8.955528 -17.95432 15.878572 21.432007 25.505865 -0.69188344 -45.390343 -20.96327 9.954819 -21.567911 -17.48938 8.665699 -2.7433727 8.682324 -14.119308 21.945871 11.913323 24.894632 -4.23027 0.5892579 4.3005934 2.5804024 0.04243742 44.74826 43.825306 -2.8616846 -21.326397 20.39079 17.084522 5.6388574 -13.195978 2.8014414 -2.3206136 29.39474 -24.931784 -16.707113 -13.630641 34.084064 10.180436 10.219625 -14.159514 49.88608 -2.647719 15.48635 -38.80454 -5.7897725 -11.344031 22.232126 11.802173	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]3NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-beta-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.
118987352	-0.60444015 3.8274963 -0.470065 -6.92491 -3.8216636 -7.047255 0.90099037 5.481833 -4.1595626 3.9396222 3.5864732 -5.5556045 2.8927622 -2.8564653 -1.5253992 -5.0169964 4.295789 -1.5238309 -9.990151 5.806254 -7.681463 -7.367245 -3.7915306 -10.198257 -4.692523 2.5357385 5.637991 5.4390492 -5.724867 -8.31292 -2.4760427 -2.6444914 3.0563695 10.392146 4.11588 6.698116 0.07176483 7.219703 1.4930222 10.42938 -3.6887739 -1.1664643 0.010947406 -0.5831127 -9.947308 0.49754617 1.2490624 1.0785179 -4.7697463 5.7293305 6.929584 2.7380154 3.024377 6.2587137 6.62708 2.8815074 2.9710257 1.8807278 0.62049806 -3.712896 0.94554496 -5.939235 6.1393266 8.86327 -5.718151 4.079711 5.152073 2.0310864 1.9760562 1.5427415 3.5240638 6.9128895 -8.3021965 1.5293132 -3.9872868 -0.9420069 -6.1168737 -0.13089865 1.8884215 5.5803704 -8.370224 -4.803162 -1.3165007 6.637614 5.6886177 -4.736189 -2.2379248 5.3891044 4.9980783 0.18307596 -2.0164046 1.6557136 0.9988305 7.6796827 -0.8299735 0.81452554 2.6169178 -3.0373511 -3.359586 2.1716685 4.6671724 2.7775488 -4.2386045 -4.04316 -2.3595252 -2.0321674 -4.3816648 1.5543356 -0.045706593 6.5868287 -4.86749 -4.0179543 -7.802382 -0.43554783 -3.04166 -1.9278504 0.5639243 3.7293334 2.3581893 6.6465573 1.6555982 -0.5669307 -3.8318708 -2.737138 1.9985301 -5.999294 8.922161 7.9957724 -2.9546854 3.8730738 8.273878 -0.9590509 -7.130893 5.9459095 7.2906265 -1.8705646 -2.5154738 0.6373124 15.398564 0.55992997 -2.6363742 -1.8035021 2.9868803 8.475238 11.266199 -13.036944 -4.576106 6.99373 -7.34362 2.1629236 1.9203148 -2.926069 -7.0892563 4.878188 0.042709112 1.1299695 6.7621894 6.96047 8.324497 -3.488127 -10.192915 2.105205 -3.648641 -5.89395 0.24964531 -6.7406077 12.1536875 6.9273844 -5.45082 0.29134342 -1.915202 4.503297 2.5593991 0.37664014 0.7066196 -3.3436868 14.973049 8.416418 -7.932475 -8.181992 7.474285 -4.1937823 -5.9990487 3.8539639 7.3321996 4.249227 -6.631083 -0.021943383 4.1385126 4.409076 8.985243 7.4405966 3.3642175 -5.614656 -1.9465183 3.501729 5.059675 2.2317748 3.8060904 -2.1611993 -7.595483 -3.1457243 3.6198685 5.4738264 -4.203901 -3.4880574 4.2816215 0.54218376 5.285575 3.3920197 2.5619457 3.7052991 1.2162247 -2.2306206 6.833377 2.4936178 -8.627465 -1.619119 7.235752 2.32933 0.28179157 6.2329597 -5.6551275 5.8044314 -12.894628 0.9156961 -3.458296 4.6085696 -6.081646 4.2071614 1.1816545 4.007634 -6.1660233 -5.038269 2.3127174 2.6674387 5.4789987 -0.49819243 -2.3358893 -1.6042982 4.313772 0.8467439 -0.18312299 -2.0813165 1.1498857 -4.2774734 0.11041148 -2.7443535 -6.5078573 2.1319213 9.270318 4.9150357 -0.34328806 3.710498 -3.377427 -0.302348 9.511474 -5.3952613 1.1508975 -1.7906541 1.155493 -6.4973984 -3.3448706 -2.9763784 0.08578634 0.49300405 7.454073 2.1937382 7.8662076 -4.3933263 -4.2380214 1.0378081 5.838665 7.032571 6.7614193 -2.0735047 -3.5690255 1.8673309 -2.76168 -3.2784631 -9.445045 0.7492286 -1.5429118 1.2966894 6.572912 -1.8173807 -0.81257546 0.44160527 6.3439326 0.25523347 13.202794 -3.3932786 8.02769 -2.936075 -1.816945 -7.888698 2.4547849 2.7700324 7.3061314 3.3762212	S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-).
71581031	-5.3746443 35.408566 19.031422 -14.754197 11.075431 -79.26257 5.0408096 10.27122 35.360577 22.39202 10.723653 -31.746025 -33.294056 16.440668 16.659649 -19.158772 15.427066 -22.566309 -103.69246 42.209858 -33.378967 -61.96591 -43.96014 -42.92094 -39.442875 22.276901 10.79017 39.234383 -5.930414 -31.7331 11.273362 -14.51737 9.222718 43.551907 74.94804 10.532046 -27.251377 66.22504 3.7433228 9.308101 -45.827034 0.53798294 -9.918743 -1.8236934 -30.261871 -1.3587785 -5.9450583 31.21872 -4.622403 89.44067 41.61298 -6.8633204 47.861572 16.08519 67.07225 -15.6853 -11.037093 33.403038 -15.367878 -16.840773 13.286753 -45.85338 9.497921 43.975655 -11.818283 1.3621835 16.087738 8.116603 5.329172 -28.52529 1.1139512 14.696589 -48.448994 28.407675 -4.534027 -20.51281 -67.344315 53.65474 -1.5131593 11.760727 -48.917892 -30.63707 -19.831123 20.937107 23.418127 -10.154723 41.9643 17.72638 55.899017 -23.091211 -1.7841711 11.389226 9.783745 11.393746 -8.008355 -20.706985 37.901608 6.7123213 13.456423 1.5827899 48.55373 8.734977 -60.0913 -4.116378 15.493422 22.989492 1.119304 4.58801 12.962552 40.94512 -38.3486 32.040573 -2.7454991 -8.3430195 59.730522 -36.663784 -19.766356 24.696194 48.30938 47.896675 56.43515 19.914038 -60.380627 -13.728264 34.016434 -101.64398 78.14844 48.874058 -41.71217 44.696033 22.848715 3.1448088 -55.667435 74.82428 92.5277 12.813523 27.736654 -6.8937616 84.11803 51.25509 -42.727467 1.1692201 13.124521 26.08971 103.59269 -57.93328 -36.59455 86.08391 -64.375916 12.247525 40.82236 18.429539 -46.343533 20.015772 -11.17501 29.74285 80.83249 60.22769 101.51878 -18.416931 -86.809906 3.6385083 -49.332226 -15.236334 39.019596 -9.526743 115.31536 45.141384 -52.478737 14.08879 40.25308 57.209015 30.326199 -10.706385 -17.563486 -2.669934 77.444695 57.212227 -33.114796 -32.768345 -37.874306 12.202768 -43.19221 3.060903 18.233217 -3.3212159 10.72162 -29.368095 23.03415 10.785691 29.188717 42.833202 3.507155 24.045063 0.81000984 29.577503 6.6567636 14.868719 15.457435 12.334918 -13.6772585 -10.179905 27.576485 59.367107 24.348766 -16.45753 -7.9014163 2.7544072 -4.3500733 33.52152 -2.485252 -14.89422 -19.314032 -32.02661 -20.696404 32.447655 -21.954447 0.5221491 35.968033 -26.441319 -14.653269 7.2984033 -13.237167 43.453373 -48.25286 -32.692207 -46.080498 12.529101 5.9598217 32.532497 -2.2925878 14.329668 -1.9093388 -4.4256597 -6.9587364 7.3162003 62.250904 -2.2113647 -59.97874 -19.727629 -8.540818 -8.553097 7.3414507 -17.973167 39.576904 14.333894 11.431536 -33.35916 -15.874839 6.568878 22.472881 10.32142 -20.797527 22.204863 24.449705 26.346144 8.990133 -72.576614 -35.36462 5.8152714 -22.074137 -34.340508 8.961515 -15.006318 23.345856 -18.488297 26.716564 11.403547 50.89783 -16.019697 -5.7587137 -3.170772 11.370561 3.6352036 62.863205 73.14083 -14.840971 -39.568268 41.672535 19.278065 -3.816793 -16.282705 0.32138616 -4.222278 54.414253 -28.820513 -16.860304 -16.34146 55.791153 19.5311 34.6707 -19.188046 75.291466 -7.286397 27.636858 -69.71241 -3.7638533 -12.627789 38.89136 25.642649	N-{beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc}-DHPE is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched nonasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
7009564	-0.335894 3.3511248 2.3106833 -7.464314 -0.5532262 -9.669262 -2.2544243 4.4617558 -4.187125 2.4022076 6.341207 -6.634266 1.2819508 -0.25425392 -0.5455673 -4.197113 -2.477685 1.020681 -5.5907717 2.5745978 -8.814036 -6.8846297 -4.3007445 -8.274829 0.22854416 3.0321271 3.257555 3.902307 -3.0207052 -5.9090714 -2.121109 -7.0156503 1.4105741 3.4753516 1.7791036 3.211282 0.69902575 3.4859421 1.0410892 7.6774993 -3.621243 -3.3698022 1.3776586 -1.7594231 -5.361143 0.3677368 2.964572 0.6963646 -4.034507 5.4736276 8.433277 1.698592 2.8334694 4.6380415 2.863068 -0.8066486 1.195322 -2.6006367 -2.9081237 0.6701567 -1.1749288 -1.5007275 1.8423017 1.4403313 -2.9358792 3.6432471 2.36885 -0.62605643 1.2002951 0.9233758 1.5363767 4.309858 -3.9443963 0.07510707 -5.2744517 -1.6279461 -4.6459827 0.85929143 1.0788823 5.636918 -3.519939 -6.0914516 -1.2278416 0.9861533 2.4228523 -2.9677546 1.4951415 4.3015146 2.7542436 1.5406396 -0.19421332 -0.93072975 -1.8258936 2.01489 -2.5051563 1.5039358 1.2606415 -0.55532706 -6.802089 -0.028593004 1.3994106 -0.10487272 -5.9394 -4.763201 0.59055835 -1.3202257 -0.8387715 -3.645616 0.5939801 3.2218122 -4.486429 -4.699299 -4.512826 1.0080813 5.143741 -2.6059902 4.43201 0.61139446 3.464273 4.4424224 4.2264576 -1.6291288 -5.5131364 -2.186176 4.5824246 -6.050174 6.3669553 10.350237 0.5790844 0.31665307 7.8583736 0.89160866 -6.409521 2.9193623 4.9951606 1.6214755 -0.9673561 -3.5776184 8.996915 -0.55955875 -0.77580535 -1.1291968 2.5192273 7.9597397 9.8885975 -7.8820786 1.0624766 3.2606308 -4.250987 1.7354527 4.36832 -0.872519 -8.986619 -0.5390834 -0.74603444 0.23166338 6.680994 2.0491729 3.534869 -3.0780253 -7.177037 1.6253049 -1.903204 -6.661271 4.082323 -7.604118 9.267651 3.0426283 -5.71269 0.8368528 -0.6182803 3.6414714 2.7874665 -0.69208604 1.7466823 -4.0167994 8.496944 3.6887147 -6.3312325 -8.348044 9.106274 -0.28467107 -6.3692203 2.0519931 4.020975 0.24023741 -5.605552 2.3376198 1.2172626 4.9485254 8.387158 6.244266 0.15483339 -3.1790252 -7.4445844 0.72544444 2.029058 2.7622297 0.70566463 -2.126045 -5.0810885 -5.317746 2.1625276 4.430599 -0.5415845 -1.8631033 3.3655539 1.3530648 5.2325134 4.638944 -1.1924248 1.7805372 0.4059788 -0.35071152 3.8020499 1.7505786 -7.3320475 -0.48804593 2.1023045 -0.7725983 1.6441662 -0.64300597 -5.9627748 0.7165439 -9.572817 0.06177944 2.1561785 -0.23164931 -5.0877657 1.8426656 0.013660446 6.175095 -4.0910797 -3.4227204 2.0217042 0.082028754 2.8693964 -0.36887532 0.65719146 1.6194055 4.1113753 -1.1370314 -2.5504434 -1.8657717 2.548833 -4.714161 -0.16434477 1.5571346 -5.361201 3.5835288 5.369637 5.3830314 0.22280717 3.3793786 -4.0782228 -0.47525305 6.473409 -6.061783 2.0507464 -3.9768684 1.6047442 -4.8847656 -1.0690167 1.2665479 -1.797988 1.1322008 1.2617928 1.9816439 6.4431124 -0.52474433 -1.2844378 0.86395043 3.6566365 8.206165 9.30785 -2.548248 3.0263064 2.4879205 -3.2239683 -1.5932921 -5.591492 -3.341554 -4.7214603 2.5057316 6.98152 -1.2345215 2.0037425 0.26958337 5.3867707 -0.44118762 10.095662 1.6582855 5.4675045 -3.8102295 -0.68030375 -5.4707365 1.039212 -0.678197 5.480152 2.8037715	Gamma-Glu-Tyr(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Tyr.
22169126	2.3957443 2.056912 1.4750767 -5.150135 0.9538046 -3.132954 -1.7658913 4.408428 -4.1942368 2.524019 3.805115 -5.8477187 0.78296953 -2.955367 -2.1944985 -3.9504616 -1.503015 3.3470118 -5.3515205 -0.9181068 -4.5916834 -2.995498 -0.21177198 -9.408977 -1.1045642 5.8111906 0.7206858 5.3490396 -3.8954122 -4.309371 -0.3278693 -4.608506 -0.13969381 4.468938 4.039965 3.7000976 -3.4948642 10.160513 -1.4029616 6.6854076 -2.3351095 -6.664691 0.3551269 -1.1958055 -6.932375 0.29516935 -1.9489326 1.799154 -0.6253006 3.9322546 5.2651567 2.4426432 4.3420353 4.951058 3.219018 -4.6571684 1.9847145 -2.148628 0.25823948 -1.6666865 -1.0200295 -7.3330197 0.3552388 8.18159 4.5572925 0.32782033 -0.59939224 -1.3425833 2.570355 -1.8060273 0.14561401 -1.3756509 -3.488685 3.1860592 -2.202345 -0.2528491 -0.23262514 3.062006 0.30780682 0.5015503 -4.383535 -2.5328827 -0.06311453 4.5093713 1.53405 -0.14572895 1.6920948 2.8871155 6.7527103 -3.5255966 1.5048366 5.7712297 3.246687 -0.65790707 0.10657343 -0.44813055 1.2697556 -0.23734081 3.6766467 4.991405 3.7528763 2.7987518 -3.4265184 -0.603984 -7.0202475 4.0162516 1.5316217 0.41706324 2.6024024 6.197489 -3.1621647 4.3788667 -5.63013 -1.0425513 1.0240601 -0.55603707 0.37820733 1.988601 4.223402 6.284902 8.547982 2.0123417 -5.020402 -0.994692 1.834978 -9.309286 4.295322 6.809715 1.7327448 3.6864195 8.107624 -5.457594 -2.8939466 2.6203933 4.19627 -1.1256751 3.9033012 1.7796583 9.839283 -0.71689165 -4.6019835 1.0663043 0.01864621 4.037925 7.6004834 -10.148821 -3.450023 7.336435 -4.7019057 1.4898621 1.9521486 0.12352821 -5.0255227 1.3498968 -3.776029 2.2681975 4.5991483 6.81852 9.636791 -0.04324574 -7.60451 1.913218 -3.9672277 -5.6001673 5.28782 -0.37245703 3.5761108 6.657491 -3.5984156 5.419934 2.8056977 5.871838 -1.0184468 1.0958787 -1.4586747 -0.67883295 8.913872 3.6067712 -7.75001 -9.528882 1.9895161 1.132368 -3.2050767 1.4206367 5.0948396 2.683252 -2.194233 1.0312579 3.4331586 6.9029193 2.308488 9.202529 -2.4802353 -0.009848297 -1.938086 1.0255476 0.68118244 5.2582726 3.567512 0.49295264 -5.7626863 -0.907564 2.5186527 3.4903152 0.40843007 -5.712847 1.0517887 0.7803327 0.19937801 1.0746 -3.5762389 -0.8295636 3.707501 -6.526367 1.3340119 -1.6093837 -6.031037 -2.2589648 5.507726 -2.0099494 -2.2698667 3.8573737 -4.189275 3.6639106 -12.7825985 1.2187362 -2.5078528 0.048069328 -5.352248 4.5438137 -0.56253505 1.2003899 -4.5200934 -3.323155 0.8978171 0.7138919 8.245408 -0.12059125 -2.2484255 1.5616064 0.0814351 -2.2298398 1.9816159 -1.6597191 2.5540237 1.6537113 2.520905 -0.8636541 -3.0843358 4.528733 4.7510533 -0.7966974 -1.5535471 1.6159871 0.77508074 -1.7790177 4.567958 -5.027032 -4.784658 -4.058095 1.7447324 -4.2421703 -0.2003716 -3.153986 3.5113835 0.5157221 -0.07159555 -5.3209167 5.6912894 -2.1512675 -4.1286907 -2.4654574 2.941962 3.055569 0.0136479065 6.6896405 -2.015126 -2.780023 3.9099894 -3.3389325 -4.183337 -1.036342 -2.3349357 -2.7306967 6.1199064 2.649564 1.6587285 -0.7349983 4.227839 3.5125182 7.5403004 2.4044807 4.133842 -0.14167823 2.0723145 -5.596978 3.768498 -0.2671367 3.9215224 3.9752252	Pentadecanoate is a straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has a role as an animal metabolite and a plant metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of a pentadecanoic acid.
91859919	-2.426157 13.088506 7.582501 0.6833345 1.9990687 -33.145294 3.05548 -1.1620486 20.764345 5.682533 -2.5138822 -9.125475 -15.736593 13.264675 8.147395 -3.535924 8.348208 -12.581007 -40.12953 18.131182 -8.630261 -23.788084 -17.200974 -8.264969 -16.510937 5.0273385 2.8731658 8.726801 3.1781394 -9.260887 2.6893327 -1.3958266 5.8930097 14.089866 28.627005 -0.42074972 -7.289322 15.661708 3.7052104 -0.22362536 -19.744846 5.2372108 -3.1252012 2.6447864 -4.8286495 1.1563444 -0.9810327 9.932671 -1.481353 33.453384 10.861342 -4.352518 15.098249 0.15795617 24.288355 1.3554156 -6.3910584 14.185618 -5.370886 -2.4693737 6.385517 -12.438199 0.41775832 9.041951 -8.6531105 -1.3976754 5.3149137 7.1971893 -2.706728 -13.959923 1.813803 7.8029885 -12.956885 8.304049 2.2357385 -9.429558 -24.97876 19.410084 -3.6067567 3.302001 -12.31529 -12.194247 -7.349108 3.6502907 7.0098715 -1.9575093 15.746626 4.2910795 11.202251 -6.755308 -1.3190488 -2.3385298 -0.30145943 3.3375535 -1.1400715 -8.349192 14.323664 5.5325584 0.1766224 -5.813264 14.055154 -0.63674486 -21.77149 -0.42437223 15.972917 7.530463 0.8427478 4.024315 3.5975587 5.551134 -10.6907425 9.992088 8.409149 -4.5450697 23.631754 -15.127825 -7.678296 6.797847 17.444862 11.790939 16.090603 4.3163347 -20.125027 -6.3024 7.8504267 -31.64939 23.668694 12.353855 -20.531952 12.889077 -1.0265166 5.9885497 -16.660143 22.933548 35.50652 8.010899 10.377333 -4.7062325 21.928741 21.299833 -12.899951 1.2978891 7.008255 5.2592897 35.682224 -9.659121 -13.639188 24.596817 -19.950039 4.3445096 16.816828 5.99362 -15.095238 5.2691264 -1.487468 11.798464 28.708818 15.180838 30.117569 -7.399619 -27.772438 2.7164593 -12.296146 -1.2343558 9.429287 -3.8367674 46.162415 11.084265 -14.202505 -0.259017 13.068917 17.402851 12.8923 -5.2690854 -4.272426 3.3454504 19.083021 17.476831 -4.0011835 -0.2574358 -17.859509 3.5889025 -16.619907 -0.6538021 2.6828158 -6.485903 7.1828527 -14.711509 3.7181408 -3.2480292 10.848897 8.711722 3.3445797 10.710785 1.58148 13.2003355 1.8549722 2.061121 2.9160104 2.7757506 1.7583016 -1.8371649 8.822926 20.046583 9.113421 -2.0060728 -5.548318 0.2818789 -0.8489984 13.3296795 4.4315133 -3.4275534 -13.667286 -6.3386035 -9.205785 13.253401 -3.3895094 1.3280461 8.448095 -12.028689 -4.0251374 -4.16491 0.2741809 14.9682455 -5.4502854 -16.709688 -16.088524 2.625058 9.144914 4.96673 1.812703 3.5871527 5.9743648 4.146152 -5.09521 1.2861252 19.783854 -0.3751853 -21.075726 -9.859947 -7.3370223 -5.1784544 -2.7120824 -1.5852035 14.87428 4.4060845 1.6777244 -12.168878 -3.0525148 -3.5329337 4.6568036 5.6017356 -10.652655 9.50447 12.572041 15.615568 -0.7466507 -24.428616 -12.269651 6.1749525 -12.950829 -8.911739 4.77597 -0.2610929 3.2348647 -7.208094 12.696475 6.2749486 13.295322 -1.4533908 0.878183 2.5282044 0.8818141 0.15672386 24.604198 24.918661 -0.97313946 -11.2753935 11.524987 9.872606 3.3212945 -6.801364 1.970813 -1.1109506 15.53345 -13.90164 -9.80736 -8.428978 19.02964 6.3694634 4.8881993 -8.680718 28.487938 -1.3146583 7.6986933 -21.51718 -3.080172 -6.6336923 12.492921 6.5478415	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)-D-Manp is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue.
439964	1.1872098 8.389956 2.3803124 -2.6162157 0.35307437 -7.0181813 -0.41254234 2.6892405 1.2305353 2.1347694 4.4299626 -3.356508 -2.3097098 0.8827598 0.25940108 -0.099538 0.8987383 0.06379671 -9.193856 4.6132708 -4.9319353 -4.5920186 -3.3477564 -3.9692125 -4.1337824 0.7393327 0.68194145 3.3644452 -1.9843115 -3.6779492 0.81628853 -1.924405 -2.636914 3.4684713 5.941952 3.5080209 -0.41335297 5.872984 -1.6878655 -0.79668725 -2.694257 0.13309981 -2.4742694 -3.4805288 -4.4404516 1.0493057 0.99513084 2.6123557 -0.35480684 4.867204 4.7345996 1.2864647 2.8649595 1.5260612 4.091648 -2.301525 1.4104357 2.1118574 -3.0270944 -4.4454927 0.77976066 -5.537564 5.6822367 6.454641 -0.44178474 -0.5338001 3.3285112 -1.8101654 2.08002 1.448635 0.12604496 3.5626545 -4.0815086 2.3347015 -1.6936699 1.1594881 -3.901601 4.4283686 1.2926334 2.6997821 -3.155402 -1.7247403 0.46525407 1.1162307 0.69475335 -1.6435745 5.729316 4.2276917 7.8400807 -1.7014331 -0.8872055 -0.9471022 0.98892593 -0.8680387 -0.5803422 2.415146 2.6159716 -0.36602178 1.7828239 0.99449474 5.077364 2.3052285 -4.359378 -2.9424484 -1.2149843 -1.427057 -1.2283697 2.7936935 1.0893635 3.4682746 -3.130472 -2.6105533 -3.5145245 -1.0844777 4.651007 -0.89393026 -4.2816067 1.3822044 2.8555021 2.1760166 4.389226 2.4650962 -8.162275 -0.20071906 2.2136002 -4.801144 5.9525833 6.484998 -2.3328927 4.1034365 3.2424119 1.2800163 -4.853652 4.342244 7.651205 -1.1547127 1.3017004 1.073119 9.342896 2.0376136 -3.3977199 -1.3690456 -0.4192524 3.5090282 9.248137 -7.415113 -0.5291724 8.084782 -5.335276 2.5063148 4.0830245 1.1601331 -7.119255 1.166169 -1.146725 2.8220804 6.118023 7.7451534 7.8259044 -2.3497415 -4.9283504 -0.41667965 -4.7336802 -2.3413224 3.8170764 -1.5042087 9.363998 0.57644045 -3.9061215 3.0299175 3.158953 5.4019427 3.0353005 -2.7824204 -2.753354 -0.52745885 9.351252 5.1030474 -1.3157632 -4.1229935 -1.9139793 -0.5264658 -4.31457 1.110486 3.4774566 1.0793456 2.3295748 0.14452334 2.751992 1.2563245 2.6233838 6.183695 -0.07624866 -0.26424634 -0.0208942 2.5172615 2.4977217 0.84980184 -1.6000485 -0.34475803 -2.5001194 -1.0611218 3.7587438 4.4209175 3.603753 -0.4998596 -1.4206299 -1.0934144 1.0228808 3.5069711 1.7743397 -0.43117988 -1.1150992 -0.8407675 -3.0033045 2.1304953 -1.988287 1.8742157 7.0122747 -2.7678797 -2.185647 0.34414262 0.20433518 4.5707455 -6.890501 -2.6706731 -3.3882804 3.262777 -0.8771105 1.7500858 1.4705942 3.4982574 -1.4632787 -1.7850631 1.0404388 -2.2876587 5.3601575 0.06604734 -5.0076547 -2.4570525 1.1526831 -0.46337932 1.9080337 -3.4399185 7.6352625 0.75433064 -3.0981433 -1.6434102 0.24816634 2.6797903 3.2603312 2.2311425 0.9334664 0.570222 0.84067786 -1.7242427 1.7293806 -6.3107166 -2.0794544 1.632903 0.3080727 -3.0050702 1.7073226 -1.4680513 3.600391 -1.1669106 2.4715476 -1.0699716 3.5747185 -3.9523964 0.88310933 1.7580491 -1.0314547 -3.7182994 7.548796 8.238433 -1.5771179 -6.7875094 2.0643418 1.1559254 1.0278549 -1.323214 -1.9463063 -0.16529411 6.0848107 -3.4437518 0.13187152 -0.22057918 4.018316 -0.34198833 2.9868774 -2.5560787 6.0443864 -4.2191944 1.4194137 -5.89867 -3.6104867 0.73349404 3.327378 3.7564824	Glycerophosphoglycerol is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions. It is a conjugate acid of a glycerophosphoglycerol(1-).
6918638	-1.3428876 5.391607 -1.3729107 -5.2187433 2.7599535 -9.560083 -7.3932695 4.237286 -7.117964 3.863113 10.160492 -5.7947993 2.837471 3.2945142 5.329958 -4.748848 1.0012395 0.011184342 -9.169637 6.0488725 -6.899093 -1.9614905 0.024371833 -7.3891687 -0.2519924 -1.261548 3.2589538 6.878103 -4.670496 -5.8310385 -3.002619 -1.9429256 1.022864 4.6121798 0.6134475 6.615994 3.9622953 3.610998 1.4744934 1.3099556 -2.443248 1.7567158 1.7074192 -1.3418325 -3.8796725 -1.4971462 7.701456 -4.2301974 -3.5972595 4.1938143 7.3703 2.919218 2.683871 2.691807 -2.530411 -0.73111737 -3.7672262 -0.8268224 -4.5654283 -1.0429697 1.6809542 1.7094674 1.2770795 0.18420178 -3.6028497 4.780125 -0.22489326 0.76398647 -0.2914466 0.20073304 2.6315596 2.167286 -4.373634 1.6351982 -4.3784943 -1.6855721 -7.413679 6.265732 6.710372 9.744566 1.4144127 -3.8340778 -0.26598743 2.9524903 -1.9099369 -2.9760876 -2.8098807 -1.6937046 7.537875 -0.7154089 -1.056348 -6.2868257 -1.3193139 3.8260703 0.5156933 0.17647082 2.7342389 -3.054246 -8.543859 2.2084992 -3.1686492 -1.408612 -5.6962056 -1.0820905 2.2665334 0.46528894 -0.9720433 -6.1103997 2.6656368 2.17917 -6.8445683 -4.1578903 -4.613705 -4.3542476 4.463558 -2.8570366 3.63837 5.021624 -1.2788683 8.900932 3.337859 -3.166856 -3.0568032 -4.148574 9.264443 -6.0799584 6.5047054 4.9018893 -0.48784322 1.8093657 5.8902693 -1.0586948 -6.8088264 3.7058938 3.941762 1.2662555 -2.1317794 -9.089577 2.2088704 5.7016473 -1.5756183 0.026418006 1.310002 2.9265184 11.12068 -7.4334254 -3.770598 3.4277263 -5.013667 -0.3557432 9.458406 -6.483985 -7.5574665 1.4245721 -0.7923356 -1.443882 1.3639154 -1.4956591 2.5671499 -7.086223 -2.1930401 -0.739885 -4.724928 -1.0326955 7.1561766 -2.6168797 8.911902 4.7109404 -4.5982103 -4.574346 -0.12603879 0.019347593 6.168396 -0.02854985 3.23858 -2.5178013 7.178658 1.0864501 -7.0522847 -1.8059391 8.280403 0.65452796 -5.8372188 0.038592234 3.3906178 2.73102 -7.2175155 1.9767721 -2.6799607 0.19580379 9.074131 -0.33539122 1.725585 -2.1224065 -3.640437 -1.7930887 6.3052344 0.009215966 0.57511044 -1.3623822 -0.038193785 -11.052053 2.9714482 4.1314783 -0.0879997 1.5399735 1.7298995 -2.0300138 7.8641133 3.8651612 -2.8577704 8.243688 2.523151 1.9965415 6.0509872 1.0321102 -3.2229738 0.63152695 -2.237922 -2.7475402 1.2260374 -4.741786 -9.265429 -1.8071946 -5.139043 1.8242482 6.0699563 -0.29330102 1.8319786 -0.38956612 0.19047937 10.761503 1.0533118 -2.1369615 -2.7886462 -0.45980555 -2.5670593 -0.4290398 -1.0037612 -1.6140673 0.45078847 -3.4447153 -2.0586648 -1.0859821 -1.631027 -0.526469 3.587519 -1.921142 -5.2856555 3.8867552 1.2618684 7.590867 5.183478 -0.54363394 -6.9697824 -1.4473488 4.991508 -2.8999386 1.0897809 -5.9040117 0.26761043 -4.3086443 -4.537822 2.6972106 -5.893345 -1.0356511 0.395102 3.8090355 1.4455196 4.465825 1.7100587 -2.8700721 2.5068724 8.85684 7.922589 -4.475595 2.7362828 6.1092067 3.1491816 -0.5888103 -8.855681 -5.189352 -3.513078 8.277709 5.800854 -2.2150056 6.712344 -1.1149937 5.2669826 0.13549368 4.391297 -0.5547572 4.696276 -2.1513965 1.2399393 -3.6088336 0.5752667 1.915685 2.6817937 3.7304637	Belinostat is a hydroxamic acid-type histone deacetylase (HDAC) inhibitor with antineoplastic activity. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxamic acid, a sulfonamide and an olefinic compound.
46878359	-1.5528735 2.8509996 0.1702946 -5.5948367 2.8091097 -6.321144 -5.42819 3.9631743 -5.037627 2.9366338 6.2588954 -8.622193 3.1627705 8.550174 5.7629867 -1.2112185 1.876074 1.9978923 -8.476099 3.4485102 -6.080434 -4.524106 -1.3981795 -9.120659 1.4163874 1.6266049 0.067437544 8.8285885 -4.536112 -2.3018887 -0.61873376 -3.1418953 2.0409813 2.3995 0.79691166 3.5259886 1.6884671 3.0243115 -1.1202629 0.298789 -3.1769037 -1.9607141 1.4437859 -5.2020597 -1.576503 -2.323321 8.068471 -2.9231882 -0.017865837 6.981556 5.7626805 1.5503708 2.673948 3.0656993 -1.6394284 -0.2182908 -4.3820524 -3.617852 -2.8572435 -0.42784852 -3.890614 -3.5186882 -0.14838244 3.2508686 1.7763458 0.9588556 -0.8184037 -0.85685617 -0.9640277 3.7374759 1.6169107 0.7707851 -1.7001908 2.062968 -2.778711 -3.9507668 -3.9728863 7.131369 6.325056 6.761141 0.87480086 -2.4091947 0.5967185 -0.42105457 -0.55960995 -3.005098 2.059089 -1.7981457 9.66991 -1.1767869 -0.22616804 -5.3339014 0.15071742 -0.99957293 1.8314887 2.1720123 0.17194372 1.1924673 -6.284672 0.9558486 1.6011848 -3.3995044 -7.1024137 -3.2787626 3.5139394 1.6716242 -0.39678466 -3.1378105 2.7265615 0.21493 -4.292655 -4.0695443 -5.098738 -0.3250395 6.910687 -4.472439 4.8352275 -1.2659906 1.2207321 6.8442497 4.046616 0.83167 -6.5190587 -1.1454421 6.975939 -8.01007 3.9809897 7.6094947 -0.79014575 0.951606 5.8745956 0.19570626 -6.6340823 -0.4806028 6.530647 3.9219239 -2.3289495 -3.1216087 6.4101276 2.1732109 -4.966624 0.011724412 0.4583749 3.7856474 9.00563 -9.624499 -0.73161936 1.2333361 -7.6098447 3.4536219 7.8585434 -4.6418295 -12.881398 1.8317229 -3.6923466 2.268864 5.3806734 2.4522512 0.7365656 -5.216824 -2.048327 0.93615234 -1.205854 -5.8089037 7.4198065 -1.6413441 9.358963 3.9034655 -1.9010055 -3.1270628 -0.2446617 2.8327081 4.902223 -0.39458296 1.2255145 -3.132391 5.6551547 0.476091 -8.990272 -3.0653017 7.6682053 -1.7458389 -7.3777747 -2.9554253 5.6607594 -0.4086923 -5.1221457 2.9797766 0.09317574 3.920457 6.8964167 2.4088042 -1.6435887 -1.2316161 -6.1445994 -0.52742547 2.671707 0.41441205 0.62721455 -1.4853343 -0.5324621 -9.15136 3.5006406 3.3619995 -1.6284283 -2.346106 -0.7627465 -0.21922058 6.3505116 3.1886098 -2.4805179 5.5972924 1.6728668 -1.7749721 1.8962926 0.16155304 -4.2217913 3.4066665 1.405567 -4.5373063 2.339949 -8.197165 -6.4808903 -0.7850188 -9.300398 0.061735183 5.2059703 -1.4037399 -1.0416989 -2.35612 2.5300202 7.9139996 0.95747066 -2.5945702 -1.1100483 -0.30964735 -0.055120073 1.281663 1.5427415 0.0013851076 0.8704896 -3.7536788 -1.7694339 -0.5094681 2.5560846 -2.3341398 1.3326247 -0.4010246 -3.8108733 3.3361654 1.9286064 7.295352 3.110713 2.289034 -4.132678 -1.9890236 3.2434466 -6.840919 -0.15163964 -4.6321144 1.0657212 -3.1648254 -5.1848683 1.9041318 -5.1259694 0.57483727 -0.23173289 0.5699091 2.9478061 4.781738 2.1260173 -2.94199 -0.89995956 8.436611 9.91334 -3.9921649 3.8090641 5.0467467 1.1937898 -0.29254967 -7.0722656 -8.119619 -6.3812313 5.3561015 8.472353 -3.5806084 3.93701 -0.40464038 6.7321854 1.3162858 3.2226825 1.8860394 6.2570496 -3.935867 0.82231075 -5.353711 2.0895376 -2.499676 2.7890983 3.0580575	Dobutamine hydrochloride is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.
92852	-1.8888117 3.0982728 -2.2895243 -1.6566054 0.5400553 -5.0185094 -2.7457829 2.7170575 -1.9146408 0.43317825 2.9992301 -5.7297597 2.156825 5.2680445 1.9867752 -1.0942221 1.4491439 0.92933357 -7.9365315 4.347424 -3.9392924 -3.4027634 -0.3378257 -4.3400226 -0.050715253 0.29479355 -0.36802095 4.1669455 -3.4177861 -3.5635478 -1.0882949 -1.2320967 3.3277082 2.5363374 0.77114964 3.3855267 0.46061796 3.054162 -0.3097459 2.5610673 -0.8265208 0.9823163 0.36134806 -3.2634933 -2.388234 -1.0698261 3.7507217 -0.31011513 -0.499938 3.6507173 3.0523956 0.22836944 1.5231624 2.5753257 0.27384216 -1.693201 -1.6316432 -3.1896887 -2.446159 -1.3325659 -2.8795562 -0.9486121 1.3031473 2.167358 -3.3191018 2.5050774 -0.7838641 1.4635222 -0.80836904 1.4258928 1.0696843 3.113813 -1.9731491 -1.3030839 -1.9784579 -0.12699479 -3.1305277 2.6650763 3.7559485 6.8354125 0.34138954 -0.9826983 0.87720466 1.5649551 -0.5893451 -0.4676283 1.784215 0.0498766 3.641662 -1.1615505 -1.8084246 -1.1567142 -1.157634 1.1260847 0.2991511 1.626677 0.29088256 0.473042 -5.944537 -0.07957873 -0.94675606 -1.9601295 -4.273374 -2.375637 2.5037136 -1.3513122 1.7627627 -3.2050216 0.08851961 0.851063 -0.3448441 -3.949961 -3.464649 -1.0772723 3.505872 -3.148315 5.0490932 1.4084554 1.6583345 5.487611 1.0227984 -0.5591321 -4.707546 -0.34348553 4.309575 -4.045281 4.2343664 4.181883 0.4325319 1.5121995 6.792374 0.26178572 -5.7136703 1.638457 6.1536317 1.6159418 -1.7931472 -3.3439498 4.6197615 4.9654155 -2.9152324 -0.114335746 -0.3635018 3.5618696 8.102573 -6.0893354 -1.535175 1.483881 -5.4842124 2.6377995 4.5227 -1.4681942 -9.816097 0.95494014 -0.6732324 0.2393896 4.944073 1.2948682 1.6489996 -5.0373974 -1.6586814 0.97274864 -2.0031378 -4.6515346 3.33253 -4.828821 6.084931 3.0431077 -1.042866 -1.3798375 -2.2047243 0.80655533 3.727413 -1.3551522 1.2769272 -2.3581064 4.9148154 2.0036862 -3.1818721 -3.4019675 6.8170247 -1.5961556 -3.6312668 -1.273835 5.0205555 0.06164642 -5.1101556 2.0030606 0.30604416 0.88680303 6.928447 1.2825963 0.35028806 -2.5563889 -3.8953295 0.45805967 1.3631179 -0.4668858 -0.89906013 -2.797648 -0.7118846 -6.5031757 1.8882976 0.094165735 -0.8876012 1.1535581 1.5893486 -1.0884889 5.191716 3.1740232 -0.36689153 5.6658206 0.6182382 0.45257437 4.220927 0.9825711 -3.0769567 2.5482094 0.5973528 -2.349307 -0.24690323 -3.0957375 -4.6244335 -0.36414248 -7.3690896 0.19886336 1.4072721 -2.2584264 0.30335745 -1.0930281 0.9946822 6.433117 0.24844342 -2.8954725 -0.8216197 0.25060424 0.64290357 0.23907676 1.1874925 -0.2576683 1.7640961 -3.0299637 -2.1176765 -0.2391648 -0.14611135 -3.3261242 1.2165751 0.3977624 -2.7099864 2.3337817 1.9874243 4.2513113 0.54329175 0.5142485 -4.7080836 0.5079288 3.5817802 -5.153669 1.6560363 -3.1703932 -0.2908733 -2.9579904 -3.4950821 1.9657674 -3.9412737 0.49620867 1.9926695 0.6025789 0.99969935 0.8043144 0.29349592 -0.57559156 0.7333131 6.4502673 7.0609746 -3.4818952 2.8663316 2.9226499 -0.6981864 -2.2495224 -4.634177 -5.0982027 -3.4450836 4.4562273 3.8521452 -4.528981 2.5187762 0.9003952 4.431298 -1.2466109 3.9556835 0.18802458 4.9553328 -3.3761737 -0.06274213 -2.7655783 0.8230203 1.0975374 1.7054493 2.8079965	5-methyltryptophan is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
6992010	-1.6674538 2.4015741 1.5390339 -6.1108656 -0.27482873 -7.900012 -3.1700244 2.6445456 -2.4846005 0.57438254 4.285727 -6.3082867 1.6039183 1.1247687 -0.632643 -2.3320749 -4.031226 0.32337075 -6.162958 2.394403 -8.673861 -3.4570503 -4.061268 -5.237004 -2.4821672 1.791169 1.9108218 3.9454634 -2.9424415 -4.682489 0.5338717 -5.2773194 -0.4219113 2.739908 2.9346626 2.039793 1.1987076 2.0967696 0.38363966 5.712517 -2.0256467 -4.3385806 -1.6297357 -0.7388386 -6.3826995 -0.6124103 2.4064803 1.0924594 -1.5684384 4.191001 6.2502255 0.8404255 2.8245788 3.3257873 2.625019 -1.9439942 3.5802774 -1.0177509 -3.7926838 -1.6740725 -1.7355973 -3.4033208 4.364085 3.4669797 -4.058502 2.8237104 2.7230756 1.0464739 0.8991004 -0.86384314 -0.7752711 5.5781093 -5.2870893 -2.5486639 -4.2716703 1.314924 -5.0095863 -1.1386384 1.492507 7.068123 -2.6295414 -0.7358629 -0.40125883 3.9560575 2.1496737 -2.5223508 3.8830063 3.3025289 3.0149217 1.409746 -3.005499 0.20265 -2.0169408 0.25307238 -2.9176803 2.823558 -0.5142641 2.1399453 -5.4600906 0.119016394 0.60629404 0.9964842 -3.4087877 -3.6890678 0.8312017 -3.4957433 0.059149623 -1.5677845 -1.3402076 3.8158984 -2.6283963 -6.5441585 -3.883116 0.84570736 3.3297718 -1.5884904 3.8535209 3.0745714 4.655604 3.956079 3.916395 -0.910808 -5.181501 0.34719464 3.2470288 -6.1726894 7.9688106 8.170598 2.373506 0.46971047 9.089592 -0.055255488 -6.616929 3.584402 4.9795322 0.4599154 -0.42158437 -3.5844223 9.079134 1.8284639 -1.2273821 -2.0230477 2.0979462 6.6644483 6.896536 -8.574709 1.3672638 2.6463695 -5.880053 0.31112567 1.2990775 1.3483686 -8.979868 0.16501245 0.65420973 -2.296807 4.5906334 1.9347254 3.8014905 -3.127469 -4.059731 3.0935702 -2.8609185 -6.747514 2.0360465 -8.401194 6.6768627 1.6157919 -3.2611482 0.80659133 -3.5177572 3.6574872 2.3165846 -1.1326867 0.63594633 -4.3882 6.270003 5.0985947 -5.1288304 -9.885023 6.4587975 -0.2715258 -2.5142791 1.0778033 6.0180225 -1.2519399 -4.6872787 3.5764635 1.9005246 5.228548 9.677774 7.3540716 0.065007836 -4.1838727 -4.3209 -0.115721285 0.68014187 0.93490016 1.0562934 -1.9579055 -0.9333855 -4.0643177 2.2750437 3.3071387 -1.8971163 1.0764304 4.2110667 1.6837163 5.4822783 5.0053616 1.3356613 0.70523334 0.4585633 1.4051267 2.2762191 2.7930334 -4.5828156 1.5361817 0.8483793 0.26923442 1.2689449 -1.4158168 -3.9881544 0.052000728 -8.072995 -0.51408285 -0.13457981 -1.3320541 -3.8312204 2.5653396 -1.9756603 4.535334 -3.7407117 -3.168638 5.118766 0.56503844 3.090899 0.060352832 1.0010915 2.313773 2.9593413 0.36959863 -1.9339273 -2.140106 3.7969325 -2.958329 -0.2910638 1.9375325 -4.642695 2.2488883 5.1448884 3.7313921 0.15622728 3.5728827 -4.2892923 0.84242797 5.114681 -5.81148 2.4166265 -0.32666448 1.1981249 -2.5297022 -1.1441754 0.948706 -0.3095323 1.940487 1.9889413 2.0795882 5.943653 -0.5625642 -0.78772914 -0.29024205 1.4085658 5.8817983 8.160771 -4.367793 3.7568066 2.3067768 -4.081777 -2.9701056 -3.2777112 -1.0493326 -4.6818833 3.4238849 7.053498 -1.6472807 -0.4131858 0.6958982 2.8041747 -2.0687466 9.524052 2.5364249 3.3941662 -5.6311383 -2.2536561 -4.0875664 -1.1364793 0.33482233 3.535151 1.5232116	His-Leu zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.
11338033	0.035323024 6.232242 -4.401647 -5.177563 1.6365594 -3.0119622 -7.1634946 2.4447026 -3.74417 -1.6634035 5.5347304 -3.9576278 0.6009036 3.517163 0.5635551 0.9406195 5.707891 0.4880697 -9.9792795 6.9393373 -7.793009 -4.5893016 -0.7276499 -7.6038322 -1.1807075 -0.81467736 1.0491195 7.0586658 -1.0558317 -3.5187974 -0.4355354 -1.1196408 6.8756046 7.3988543 1.6452212 6.4954414 3.0786512 2.612423 1.5287901 0.63218755 -5.1752305 0.38465142 1.6759161 -3.4354422 -1.7917366 -1.7206635 6.930735 -5.4149733 -2.071048 4.1812253 6.0468025 0.80198765 6.330225 3.8019104 1.3260765 2.471531 -1.4107708 -0.6048447 -7.447363 -1.041005 2.382523 0.5545857 2.6726625 5.119857 -3.910679 3.780655 1.0333064 4.4476953 -1.208617 1.3313003 0.80500543 6.9318395 -5.018323 -3.886758 -2.4986012 -0.8924689 -3.766978 5.172735 9.912003 8.936126 -1.5471189 -5.6769423 -0.5800039 4.1034303 1.9415771 -4.3647666 0.56710833 -0.8376765 10.6282625 -2.1512709 -2.3491387 -3.580209 -2.3262498 5.8501964 -2.4342978 4.7964535 -2.4599597 -0.8708834 -7.323645 0.90864056 3.0961578 -5.14489 -9.426138 -4.8063793 5.602659 -1.1378585 -2.0870023 -3.6586797 -2.3761768 5.8418646 -4.03477 -5.3933487 -2.3375525 -1.1280428 5.6669316 -7.2607336 3.5587502 4.087685 0.9323654 6.530204 2.0017014 -5.1669126 -6.9265456 -2.9748576 9.15843 -6.4974437 11.0183525 3.896031 0.1379317 4.6056886 6.1312327 -0.076907516 -13.149337 9.810575 10.034687 2.801341 0.14172605 -5.2009306 6.340253 7.7263803 0.1323098 -3.7479858 -0.1052015 4.997537 5.757883 -8.423345 -3.961384 7.17037 -8.443856 0.5731398 4.774762 -0.73245466 -9.057177 0.6465371 0.8159912 -4.6328187 8.350454 -0.31687355 0.4412795 -8.384813 -4.1077724 -2.074573 -10.517457 -2.2205033 1.6677053 -8.37737 12.508625 4.648485 -4.128536 -4.5381494 -5.529158 -1.9901209 8.993639 -3.543578 3.3625429 -3.8279705 1.6266502 1.2567701 -3.1843574 1.2422359 6.1973047 0.048926964 -2.790617 0.51081544 7.3439016 -0.9163426 -5.3431196 2.9583917 -1.302288 0.57410103 11.991567 1.5363333 1.5895972 -4.0918317 -6.704462 -2.4186316 2.8871808 -3.207208 -0.7698982 -1.7177625 2.9903574 -9.250837 4.140986 4.038613 -0.6356362 4.8469386 0.6638735 0.14972898 4.317087 4.562552 -1.2968087 7.1194925 3.67259 2.6427763 8.433733 2.2939463 -2.815607 -2.4212117 -5.015538 1.5022545 6.4991083 -6.7767496 -8.5271225 -2.947018 -4.280951 -0.7970406 5.441264 -7.862146 0.73091656 -2.0155554 -2.542412 5.507018 2.2608767 -2.4666595 -0.5151309 3.8365357 0.23938979 1.9543463 1.0163909 2.0669615 2.1340413 -7.4100623 -4.801126 1.4337602 -2.8951411 -2.6202624 6.9150357 3.1997607 -5.256825 1.2170169 4.5004306 5.127599 5.0907865 -0.81355125 -8.536713 1.4657167 8.42223 -5.9008174 3.469858 -6.271398 -3.4050353 -2.4027286 -4.996485 3.60263 -8.98114 -2.2930903 -2.0574515 2.6493974 5.0039005 3.5643692 1.8155798 -1.9432999 2.6161902 8.227936 10.146575 -9.414057 -0.21719056 2.898706 -3.166447 -0.5694384 -11.041767 -6.578474 -3.9126446 6.434621 3.064351 -3.879504 2.0190012 -1.9992495 3.843525 -5.06109 4.0423274 -1.6322432 6.649332 -4.9042025 2.930444 -5.9805675 2.5847402 2.5026326 0.054540925 3.6508636	4-(2,6-dichlorobenzamido)-N-(piperidin-4-yl)-pyrazole-3-carboxamide is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-dichlorobenzoyl group and in which the carboxylic acid has been converted into a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a secondary carboxamide, a member of pyrazoles, a dichlorobenzene and a member of piperidines.
72551518	11.48493 27.478613 7.8169665 -13.456192 5.2895703 -28.752827 -10.374551 16.286877 -5.926897 20.695217 29.948109 -20.129421 2.048028 8.901908 7.7388 -13.563419 9.070502 6.0394373 -41.594597 14.1663885 -22.104258 -18.919367 -16.429924 -25.090998 -22.19516 13.3207245 6.2067485 28.145107 -12.755531 -20.191654 -0.330848 -8.725372 -3.2611501 18.895355 32.798096 15.861915 3.1564472 28.39239 -1.4290292 10.933747 -11.403976 -11.286948 -6.4754 -8.967487 -25.537563 4.1701307 7.6477804 1.7311325 -7.095598 12.619156 31.091452 5.7329097 21.241268 15.555979 21.241888 -12.216523 1.7602795 -0.23543455 -8.684448 -16.403437 6.3815317 -22.503223 8.362228 25.459444 1.7398343 0.2523583 10.052 0.91683275 9.430178 -9.148626 4.7921324 4.369354 -22.52199 9.579968 -3.1785493 6.910242 -20.384136 16.12786 10.8138 8.329614 -13.173942 -9.205611 2.013652 18.647005 5.501817 -3.980612 11.916648 7.809632 27.209179 -17.028023 -1.5316615 2.6475997 14.734523 -1.0864578 -10.28624 -0.23233947 12.944328 -0.47383922 7.3905945 8.702727 14.621262 10.397879 -16.030699 -2.8407087 -11.180941 2.9634926 -0.35068268 0.3255787 12.718108 29.282837 -23.60908 -3.2724888 -23.660057 -7.4858046 14.681181 2.6068587 -11.730917 8.565621 21.172945 21.794727 34.162426 -2.1770205 -21.214958 0.5079814 21.562172 -42.370117 37.56448 30.688257 -8.129526 31.077456 23.592253 -9.113997 -21.345228 20.468588 32.118958 -3.9994092 11.983254 -0.3755074 37.257404 17.998217 -4.3917975 -6.7363234 7.4602985 20.971329 35.59038 -37.340874 -7.4634132 36.230755 -29.600101 1.1466279 13.773989 -0.9894062 -32.462265 4.0061846 -8.534183 6.803524 17.276674 29.226273 36.3205 -13.131407 -23.145538 9.041406 -21.196411 -16.204618 19.931715 -9.756189 28.042183 21.974697 -20.873308 5.290868 6.544302 19.975655 10.133013 -3.5194685 1.4128745 -4.1639895 35.289932 12.450391 -7.021632 -12.465746 1.6755211 3.0165575 -11.368104 -3.7912464 19.217604 2.7181616 -7.271638 -4.5219774 9.672788 7.900152 15.668885 24.349195 2.1234274 -4.238111 -4.441195 10.896787 8.682669 0.9371419 3.5290267 1.4918973 -8.979838 -8.783312 13.29796 16.22153 7.895472 -2.6365702 3.4370418 -8.90446 16.389587 9.992718 -1.5313727 5.586124 8.453294 -6.444803 1.8811243 6.5708947 -2.644078 -0.43089992 18.985 -5.940393 -6.8390946 2.4915023 -14.318231 10.3528595 -34.567444 -5.007022 -13.212875 -2.6076193 -4.70694 4.8418856 3.9352922 15.00043 -6.327546 -12.816711 5.9268584 1.6168381 29.417036 -7.7650137 -10.616502 -10.934898 4.7918878 -2.130749 1.4528179 -10.403389 13.542321 5.4629827 0.12107524 -5.8544817 -8.007234 13.037187 23.327208 9.97302 4.8196635 2.6713722 1.771061 1.7796937 15.436848 -21.775112 -14.941431 -9.74601 4.359178 -12.912517 -6.432752 -8.378013 10.0536585 -1.7410682 12.693121 -1.2350073 19.67732 -8.79218 -5.664126 3.5750682 12.300559 1.4888772 19.93995 19.11763 -1.5433493 -11.645971 10.23737 -2.2632842 -5.0829287 -0.3257155 -12.895592 3.4164078 21.821198 0.8845577 1.0880941 -12.610689 14.484367 3.050845 20.50372 2.8414967 19.790886 -8.080178 8.778402 -18.779839 -0.37518987 10.278236 6.256658 9.493302	(3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA.
5460279	1.44553 -0.30590606 1.8374228 -1.4399348 -4.281004 -3.2746103 0.95442265 1.9676275 -0.1615905 3.954294 1.2870724 -0.19483519 0.53202176 -1.2369616 -1.0123937 -2.0942075 3.139607 -0.7255597 -2.3357587 0.9103342 -3.9116213 -3.2210455 -0.8856049 -4.270581 -2.2036545 0.63848233 2.24386 3.9770997 -1.9193237 -2.461784 -2.6817381 -2.2927895 1.3984257 3.4968512 1.3593907 1.9809585 1.5573481 2.4863026 -0.52159137 5.7509804 -1.9697995 -0.7089637 1.4580342 -0.44697046 -1.8593621 1.4734362 1.9990069 -0.82001936 -2.177062 0.46655986 3.3466063 0.36851153 3.1994662 2.1455255 2.6864307 2.9393458 1.5966566 -0.8500314 -0.69761753 -0.7174525 2.416493 -2.7555764 0.5845277 1.6295907 -0.43793947 -0.057455137 2.087827 0.4850906 1.567771 -0.802034 1.2689136 2.3665688 -3.9457893 -0.12124899 -1.7487389 -0.77320623 -1.547637 -0.93333006 0.7123251 0.21247703 -0.97378474 -2.270921 -0.20563048 0.41924 1.6069043 -1.3072069 -0.119799726 4.0073323 -0.07677245 1.0602725 -1.1686354 0.93333274 -0.26602277 1.8455017 -1.853494 1.696036 1.5974855 0.44298932 -0.47619286 0.16715972 1.896926 -0.18222672 -0.4164444 -1.2708362 -2.228122 -0.7334042 -1.926293 0.7262565 1.5746632 2.7277362 -1.661657 -0.92373353 -2.8694484 -1.2420789 0.41233438 0.61094445 0.84933376 -0.46251056 1.0243813 0.86222684 2.0700893 -1.401235 -1.2725217 -2.1997404 -1.3120956 -1.9118859 2.3012924 2.6502573 -0.037778705 2.723612 2.011692 -1.3918282 -3.1336975 1.037147 1.7059072 1.3264555 1.301512 0.778369 5.264756 -0.0021225065 -2.3467069 -0.7191585 0.1798513 3.429489 3.6857743 -4.720231 -0.85638636 2.488683 -0.24209093 1.0947901 -0.036073297 -1.7733077 -3.2968307 0.16230564 -0.13581838 0.8699135 1.764785 1.226314 2.6780784 0.38592044 -3.3933039 1.6462264 -1.5522916 -2.6277077 -1.3779099 -2.7281291 3.7865076 3.16849 -2.7938757 0.6362157 1.0211453 2.2526193 1.1884388 1.5969524 1.3401512 -1.8570476 3.4386446 4.0223937 -0.06329513 -1.3010554 3.798861 -1.2676724 -1.9613461 1.2021915 0.17334366 -1.128072 -2.5311604 2.1410794 0.48511443 1.7424359 3.5919833 2.978734 1.2010713 0.09815216 -0.9680307 2.8908324 2.1941836 -0.117234826 -0.053361967 -0.67685336 -3.8261013 -1.1678011 2.0483873 3.378649 -2.265671 -0.7266242 1.601766 0.5307938 1.9470122 1.8017569 1.0828273 0.39189386 -0.19717503 0.084166884 2.394641 -0.04327079 -3.5667696 -1.2180871 2.1708035 1.5832987 0.9823214 -0.25828084 -2.2272513 2.0445862 -4.6062903 -2.2451205 0.5486259 1.9857806 -0.91943127 -0.6663272 1.3740063 2.2680469 -1.4983287 -0.17769435 0.9086305 0.6201935 2.8226376 -1.356496 -0.5208311 -0.56758976 2.3685021 0.90210974 -1.0191983 -1.1363183 1.695797 -0.705551 0.44790563 1.701869 -2.1098318 -0.5784896 3.5798113 2.8432586 -0.2225754 1.8578408 -1.9207691 0.17581013 1.8616961 -1.7878385 0.19146094 -0.31312084 1.2404456 -0.48071876 0.26827562 -1.2392967 -0.49978513 0.284852 0.6719829 -0.5656458 2.7669737 -0.82205206 -0.5726745 1.0250559 3.835758 3.8867126 2.7009637 -0.9415767 -0.1841803 -0.34478828 -3.054206 -0.9627964 -3.2889137 -0.08559814 -3.1741993 -2.2433457 2.011975 -1.9518101 0.003748849 -1.4248916 1.9423581 0.95782286 6.558978 0.23884067 3.4554482 -2.5034087 -1.3008611 -3.995672 -0.41592157 2.8667905 4.609926 0.8495371	L-citramalate(2-) is a citramalate(2-) that is the conjugate acid of L-citramalic acid. It is a conjugate acid of a L-citramalic acid.
6504642	4.3103385 3.361231 0.7730268 -3.1774082 -5.830008 -4.148159 -3.1783412 -0.70174074 -1.372745 6.6362405 11.393707 -3.8904963 1.594046 4.996074 3.793188 -2.6013637 10.433821 -1.177626 -8.771529 2.2972662 0.9711268 -8.8274145 -4.229667 -0.6548817 -6.1216726 0.70271355 3.6091123 10.395489 -0.8426208 -7.3329325 -0.22722639 -0.4258589 -2.3536263 4.410871 10.598096 2.8541286 0.48078108 2.5786169 -0.32244483 0.35921252 -0.96030736 1.7583413 6.049864 -3.6912649 -0.7388884 2.8241365 -0.6854892 -1.1154462 -2.0326958 0.3189358 6.2507043 -2.5723245 2.6858213 1.610565 0.65023255 5.8762918 -3.6388118 5.185383 -0.80579 -1.5481597 6.97768 -1.8572521 -2.645372 9.253079 -4.289437 -0.78298134 3.7585444 3.7496855 1.676878 -6.0492725 0.3136958 0.057509333 -7.9288664 -0.29363388 1.0463573 -1.2403028 -3.9400384 6.088257 3.7186916 4.4355774 -3.1164052 -0.81999165 -1.141975 8.201806 1.1416749 -2.9508874 -2.4237204 -5.362025 5.4549584 -2.1930182 2.4458265 0.18964972 0.38481387 1.7362746 -1.7892692 3.1993978 0.93120605 1.0649487 -4.7140007 -2.0402877 3.9001482 -6.7993536 -3.8762674 -0.69880086 2.553224 4.3128896 -3.3172176 -4.2146163 0.15077461 4.6811056 -4.7632065 4.0809155 -2.68512 -5.0725822 4.1745806 -4.0302353 -3.0344932 2.4493375 3.8155565 7.587573 2.9386592 0.96553046 3.8441722 0.5223941 6.443605 -9.236566 5.837599 3.29866 -2.990605 5.1229324 -0.740493 -0.24613857 -7.678865 3.633237 5.977883 0.37077907 0.93103945 -1.2466183 8.996191 7.3334746 -0.7131974 -0.3898996 0.6003891 3.028525 2.9408808 -9.266422 -7.313436 4.852607 -2.315012 -3.900679 -4.687036 -0.08548613 -5.509983 2.4739058 4.967291 -2.8322854 -0.41052562 4.1715245 6.4518995 -4.452375 -4.5460033 3.7927437 -0.097423166 -1.4949079 -1.9004905 2.3962698 6.0663586 5.896792 -7.155494 -3.0407991 0.6462087 8.312693 -0.5592797 1.4340059 -3.7995892 -0.6725172 2.466757 4.556164 -0.7891642 0.20171987 -2.6029427 -0.3117363 -7.527291 0.056101352 0.55823123 0.22689223 -7.925775 1.8721577 -0.44584048 -0.26807326 5.2713137 3.9300592 3.2226555 -3.3092692 6.421623 3.072293 8.402826 -2.7007446 3.4233432 2.9848368 3.1390276 3.6397145 0.95781285 4.400532 0.24853659 0.17058888 4.487329 -2.204124 4.3662424 0.31964535 -0.016806573 1.6833068 0.32024646 -5.050286 4.3276744 -1.7926539 1.8994652 -2.8335488 0.51025605 2.1387768 2.7400413 0.8416536 -3.4678593 0.41518378 -2.2745335 0.4514833 -1.0107542 1.7197455 1.4197168 5.4996996 0.13046265 2.6420975 1.2706736 -2.6152854 0.56540334 -1.6200664 -0.893516 -3.2935047 -5.567781 -9.284735 -2.3994768 1.8403771 -2.8759935 -0.07601242 -3.4039404 0.87319374 -2.279234 3.0417345 -4.20068 0.3246085 1.6335286 0.7523037 -1.2788281 1.0677364 1.037858 1.3573002 3.438377 -0.22068115 -0.0889995 -1.916677 -3.7625937 -1.9254608 -4.2466135 -0.9541987 -3.4619324 0.100976124 4.987309 1.5511543 4.373481 -2.745244 -0.09406842 -2.6063242 -1.2857829 5.558177 -0.19680505 2.4468026 -0.6200812 5.376066 -0.4892694 -1.7389948 -8.859513 4.032649 -1.8030018 1.6955827 0.07637568 -0.09426892 -5.5006204 1.3649818 6.0845594 5.4663086 4.3803797 -0.9824271 6.006101 3.139795 -3.2245793 -5.1481056 0.7467176 0.16124746 2.7237668 3.2205808	2-trans,4-trans-xanthoxin is an apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration. It has a role as a plant metabolite and a plant growth retardant. It is an enal, an apo carotenoid sesquiterpenoid and an epoxide.
86289660	-0.38165253 5.5186524 -0.74033916 -5.5937715 -1.0313361 -11.020318 -3.4913614 3.5459876 -0.62418944 3.4743476 4.996017 -5.7057114 -0.55425227 5.1036344 2.936141 -0.7249458 4.506338 -1.4699489 -15.181183 7.2338305 -6.552353 -8.840427 -3.4925778 -8.349313 -3.8637314 0.7848417 1.8826377 10.941226 -2.4581552 -7.028141 0.85212266 -3.1143813 1.1812056 6.978381 10.122669 5.4216676 -0.17749503 6.5264134 -0.9893879 2.32447 -5.2950473 2.097765 0.44401193 -3.4230468 -3.750405 -1.5566163 3.6907248 -0.18947795 -1.909616 9.52195 8.2902775 -0.94761443 5.4129615 2.0081778 4.7435904 -1.9911296 -1.8773552 2.4141178 -2.6976843 -1.2572381 1.1555438 -3.545301 0.95178634 6.743058 -4.1368675 2.4664476 3.17812 2.662423 1.4903109 -4.3421407 1.9771136 4.5318785 -8.631763 3.1220162 -2.9937286 -2.3269856 -10.620809 7.6569214 4.6163745 7.569174 -6.863454 -4.42489 -1.188609 4.6222224 2.5694697 -4.9080477 0.6818327 -0.47300658 9.161784 -3.6180806 -1.9754677 -2.5165918 1.0303668 3.2777054 -0.91779727 0.031242881 2.3838887 -1.5193338 -3.7901504 -1.2254289 2.9698732 -2.4837067 -7.622844 -3.0763884 3.8894873 2.817682 -3.4944396 -4.2927136 -0.3947655 5.6630154 -6.3969502 -2.4222476 -3.8333633 -2.3701499 7.1024623 -5.383268 0.5371721 5.992284 4.485607 7.4778533 5.2511506 -0.78145367 -3.5096464 -2.2759135 6.8025184 -13.083881 11.295296 9.169832 -7.508136 4.2389684 5.440749 0.322421 -11.996662 8.029413 10.208081 1.2646822 -0.3623618 -2.53933 9.921272 8.822464 -3.3325493 -0.8862713 0.12501872 3.6976318 11.911965 -10.095548 -5.7923603 9.346155 -9.235401 1.10806 5.6002326 -1.3872612 -10.193249 3.1910913 0.23055726 0.08994913 7.992567 4.6284175 9.303057 -7.161657 -10.383115 0.21673352 -4.8917074 -3.443876 3.732864 -3.6104474 14.100926 8.579134 -7.820288 -1.9043117 2.145678 5.740145 3.8423219 0.6517098 0.03522791 -2.4165802 9.677284 6.0817475 -6.6354675 -2.7991285 3.2690828 -0.8374399 -7.720731 1.8474613 3.9401467 0.9178759 -4.727652 -1.7222873 -0.12610425 2.3993897 7.7668777 3.9857745 1.6911032 -1.6947181 -1.2674738 1.9640752 5.1476274 1.663415 2.8700836 1.1785736 -1.0336096 -3.4339104 3.4455214 7.065555 2.0355148 0.018888496 1.5923567 -2.5420482 4.0706115 3.5294294 -0.22412151 2.8686724 -1.9615914 -2.8932643 2.290464 3.016429 -2.137631 -0.97698617 2.351567 -3.1226678 0.24319604 -0.12304935 -7.445135 3.1442091 -8.029828 0.6622166 -2.7480712 1.30439 0.24063179 1.9186285 2.0151744 6.1172667 -0.25614092 -2.8908663 -1.5505984 0.08258703 4.707542 -0.95546675 -5.2669096 -4.882472 -2.2560692 -1.2764628 -1.8699539 -0.25166473 2.3179018 -0.12756969 1.573451 -1.1504093 -4.965468 1.0616821 6.0902405 4.682948 -0.00152798 2.3305852 -0.80279744 1.4938043 6.154756 -6.2476306 -1.3143213 -1.6943756 -3.3949337 -3.565634 -3.3862848 0.87944573 -2.3418527 0.27227306 4.101005 1.2322229 5.0916843 -0.4326856 -0.11666124 -1.7843554 1.5111932 4.0312986 9.282352 2.8317137 0.727068 0.94099027 2.1873922 1.2612414 -6.995199 -2.6199217 0.07660616 4.6340303 4.4014053 -3.3275702 -1.4295272 -3.5260887 7.3505635 1.4263196 3.4427254 -2.8127036 10.37623 -4.3471847 0.2126684 -9.924257 0.7288915 -0.99198544 2.797396 5.1568804	Ascr#8 is a carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a carboxamide, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a 4-aminobenzoic acid and an ascr#7. It is a conjugate acid of an ascr#8(1-).
8223	-0.9229896 8.37527 -4.7710576 -2.857322 -1.7166382 -11.874349 -12.144132 2.730252 -2.2672083 5.7117405 5.991456 -8.141359 -0.693933 12.538085 2.7855096 -1.9031093 12.224453 4.483403 -11.853646 9.237451 -7.0869265 -4.4047413 -10.670959 -7.5085444 -3.1234877 -2.0222058 0.23899823 15.870011 -6.0396695 -8.462567 -0.40046597 -3.5996814 2.5812635 5.865252 6.5823793 2.8051245 3.5929303 3.5083241 -5.1090918 0.7738686 -3.7929978 4.1149035 10.23193 -2.9543653 -3.572444 -6.6842337 8.575759 -3.8875134 -0.21675587 3.1380749 10.073102 -4.5006676 5.0360937 2.3833594 -6.3674774 1.1529601 -5.2096586 -2.463749 -8.54397 -1.8485916 2.2676547 -0.9679496 -4.184589 9.96607 -4.2400084 0.29114652 -1.9763445 5.176692 -1.2732592 3.5924819 -4.9736843 6.055132 -4.315811 -2.2284067 2.231643 -4.6266594 -7.1051264 13.98978 10.780943 15.388682 0.0014095902 -3.961784 1.6211468 12.168602 -1.8282161 -6.702266 8.198221 -7.592735 17.689325 -9.955934 -0.14078718 -3.996949 -3.933416 3.092103 -5.7804427 8.334196 -5.4927464 2.2046914 -10.850162 -0.21009415 -4.0591803 -10.197277 -13.414143 -1.2105683 13.808429 2.7026496 1.0112078 -12.530207 -6.3963275 10.598647 -2.430711 -6.34471 -4.135929 -4.450746 18.529673 -11.388843 5.29665 3.6780019 7.7687197 11.636178 -0.42041296 -0.40072516 -9.53808 1.9290444 16.487402 -14.880321 15.078165 8.614158 1.4852755 8.393126 10.178042 0.8702336 -16.932337 9.258529 17.880264 4.6518803 3.2219493 -3.3161654 5.8078833 14.661846 -3.8622994 -2.3553443 1.6127298 7.2330813 12.976498 -5.3814096 -7.4285984 8.409826 -9.8462105 1.8208902 9.080975 -4.626089 -18.49314 1.7623979 -1.0259763 -4.4813967 8.375519 1.8716173 5.7054615 -11.825601 -8.154566 1.0708301 -15.075714 -5.8505864 -0.3078236 -10.201873 21.581888 7.0419374 -8.620169 -8.809332 -5.152365 1.1275122 12.057028 -3.0965896 1.2582777 -7.5408735 1.8837978 9.505698 -10.341588 2.9421544 9.413126 1.0974642 -9.565565 -3.0642567 9.73724 -6.2480073 -9.174825 8.514616 -3.4328816 3.354273 16.014471 -2.2924817 1.5037012 -4.8994164 -6.2584443 1.8148838 7.8815227 -1.1017334 1.0093584 3.8685477 7.6975527 -14.584416 3.5905013 5.2331758 4.392636 6.626266 7.77508 -4.5982842 5.930285 8.069522 3.177724 6.7689333 2.260822 0.18325943 9.334584 4.1174603 -1.9894279 -0.84652114 -7.7524276 -2.6575716 9.383944 -16.389008 -6.279886 -6.9829917 -11.664688 -4.6748195 4.40032 -6.2977943 -0.6986806 -1.4610797 0.18283583 5.754986 5.2925863 -0.39632446 -0.8067567 1.5017478 -1.606507 1.679093 -0.67646885 -4.3262577 -1.0825453 -12.211645 -11.586296 0.795395 -3.8282464 -7.476813 3.7145953 3.737409 -8.558677 0.06449498 10.141884 10.679338 3.643664 -1.4221147 -8.012775 3.9149537 7.905957 -11.8342 3.080728 -7.3928647 -6.287883 -4.0869174 -12.6672945 0.8685039 -14.205226 -5.2261105 -1.3925555 2.5207686 6.0530596 5.971318 3.8258424 -7.0311956 -3.4087005 17.777409 17.137861 -8.593545 3.2008677 5.4279003 -8.589876 -8.179817 -18.567274 -10.005234 -11.708329 9.764036 5.1498857 -10.908189 -2.455317 1.7768484 12.616321 1.5158414 3.8552191 -2.120944 20.282846 -2.3718758 -0.976867 -12.550067 4.499256 -1.997825 2.7829242 10.80286	Ergotamine is a peptide ergot alkaloid that is dihydroergotamine in which a double bond replaces the single bond between positions 9 and 10. It has a role as a non-narcotic analgesic, a vasoconstrictor agent, a serotonergic agonist, an alpha-adrenergic agonist and a mycotoxin.
96809	1.0596265 8.668098 -0.6240649 -5.677068 1.4081588 -10.706858 -5.5043006 5.6930285 -2.3668795 3.2495992 8.625298 -9.021715 0.7783382 0.24119255 0.30806762 -3.680759 -1.9868826 -0.96602625 -7.6632094 4.5358353 -7.8823743 -7.3696938 -2.2599752 -6.8200088 -4.180796 1.1122262 1.2345 4.5859337 -3.3824615 -6.272739 -3.2590792 -4.1816096 2.3887455 4.764846 1.2825469 6.3579755 -1.7012223 6.452406 1.8064728 6.6813855 -4.6412735 -2.1053464 -0.78603935 -1.0619161 -4.447729 1.8161147 4.9958577 -1.1452264 -4.8522124 2.8284228 7.6585727 -0.24471739 2.618982 5.773982 2.8962975 -1.9791408 2.2420318 -1.0107425 -5.6958756 -0.43852812 2.0308242 -1.1283071 2.26744 -0.19644454 -1.5175327 4.9284835 5.6181774 4.049928 -0.00087916106 0.9652778 2.7735462 -0.82965577 -2.1024866 2.0176153 -3.8193343 -4.2426295 -2.591652 2.7419157 8.327835 3.0640378 -2.8863676 -8.32331 -4.051637 2.4876688 3.9582806 -5.458042 -1.836346 3.2283201 4.3324494 2.5955303 -1.5409939 -0.91142863 -0.9664887 3.1291308 -2.130228 2.0543602 3.955962 -4.6528563 -4.689031 1.4141123 -0.4303073 1.2461557 -4.7687263 -3.1246285 -3.1425462 -1.7407117 -0.34026486 -4.4308004 3.8280585 2.2615783 -8.532474 -2.5651512 -2.9067395 1.0114174 2.056269 -3.0345213 -2.3127196 1.4084098 1.8032492 6.5858264 5.205541 -0.954745 -6.1923294 -7.015256 6.3813434 -4.222164 7.9257884 8.056043 -2.379403 0.9951881 2.5402594 -4.2323556 -6.3757944 4.9278817 2.601378 2.2856839 -0.13728671 -7.451187 9.727426 1.4712332 2.3787086 -2.432637 -0.46390396 6.030309 10.29078 -5.7704325 -1.3174227 8.71039 -4.1277537 0.14067644 4.8920918 -2.6088228 -6.6306634 -2.0948088 1.5265654 0.5681351 6.90635 2.3852096 2.2787235 -1.0155611 -7.140382 0.369475 -5.637567 -2.461661 3.5782502 -5.2483983 9.142384 5.9119883 -7.8387184 -5.122915 1.5962032 3.0321655 5.494554 -3.948605 4.9568343 -3.1325593 12.3767395 6.095154 -6.7451916 -2.8125153 4.7619047 -1.7464023 -6.998329 -0.49181592 2.471597 3.701618 -6.3521414 3.4542358 2.1572037 1.8909531 8.172438 5.598526 -0.5967264 -3.8803139 -9.979339 -0.28332448 3.770167 0.8503245 -0.5602116 -1.7788292 -6.665716 -6.3726287 3.7832072 5.0078487 -0.47887504 -1.6743625 3.4076588 -0.09753544 5.433911 6.617437 -2.921455 5.702282 -0.34855732 2.4528685 4.080018 -1.9219784 -3.6257133 -0.6788 0.7994459 -1.1101204 1.5287479 -1.9865676 -7.239879 -1.0805326 -5.9247127 -0.35582516 9.047869 -4.9363537 -0.80369383 -2.772139 -0.50094724 7.5131083 -1.6012591 -1.5434271 2.0412986 2.6037085 -0.84419155 1.5385758 2.395129 1.3367282 3.456569 -3.306674 -4.134375 0.8471704 1.8893777 -3.7866616 5.7724485 0.5923981 -5.774922 4.233948 2.9347253 6.425896 4.945325 -0.58437675 -7.117029 -2.261302 7.1808305 -5.928745 1.5660459 -7.6601233 3.4027197 -5.7464867 0.4302401 2.7243495 -2.4229147 -0.3126986 1.178853 3.8360708 5.5036798 1.6304892 0.6364899 1.8956615 7.010661 8.377673 10.878655 -3.0114777 5.3013325 0.71030414 2.275511 -1.3319979 -8.293477 -4.0064077 -2.7950644 2.5387363 6.7597923 -2.1668856 1.9246361 -0.85163486 2.5392985 -2.1137128 10.014192 1.4192196 4.199267 -5.1246066 4.942266 -2.8279388 0.9574468 -0.13028693 4.0243692 3.5853727	Dnp-Gln is a L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has a role as an epitope. It is a dicarboxylic acid monoamide, a C-nitro compound and a L-glutamine derivative. It contains a 2,4-dinitrophenyl group.
15047968	2.766374 2.8192587 0.9166276 -10.135249 2.2241845 -5.7721796 -2.3736796 8.0012045 -7.379693 3.7134888 5.150161 -12.693314 1.4911482 -3.8967927 -3.0215821 -5.8748784 -3.4621296 6.370019 -10.445484 -1.2069709 -7.5794644 -4.32027 -0.092712834 -17.873152 -3.115725 10.519926 0.62025887 11.440665 -8.047736 -6.2132397 1.3532555 -6.380779 -1.0720105 7.923842 8.347179 7.7318335 -7.9389176 18.169476 -3.4281976 10.120174 -3.1160107 -12.036549 -0.91055524 -2.5032914 -13.70303 -1.1512336 -4.1181965 4.6168146 -0.5066519 9.298421 8.279118 4.6116495 6.7861032 8.166197 5.5615535 -9.671236 2.1962507 -1.890237 1.6702876 -4.0062733 -3.0760083 -15.15785 1.7623712 17.16747 7.892218 0.8127181 -0.98192006 -0.8107468 3.5263944 -2.7830975 -0.93871164 -2.4722588 -5.7314806 7.6152163 -2.6353753 -0.34560776 -0.5825199 7.58072 1.5675874 2.022695 -9.146092 -1.8992715 0.3776838 9.340795 3.3351967 -1.2446631 4.4326425 3.5466907 15.916073 -7.170316 3.1144197 9.280935 7.16994 -1.8786309 1.5020707 -0.816658 0.81232166 0.13999702 5.6553774 10.657248 6.4206033 6.2259803 -6.5418696 -1.0072665 -11.553379 7.382209 1.6400383 3.2099116 4.446673 11.815697 -5.655364 7.839877 -10.662927 -2.0150518 1.1771119 -1.7569916 -0.41681385 5.6016617 7.329086 13.562853 14.4470625 5.9920173 -10.1345825 -0.06642024 4.0611815 -17.80054 8.512872 13.446407 1.8755969 5.895036 15.870081 -10.080932 -5.2757125 4.8516426 7.6092734 -3.754856 6.3745136 4.5404086 17.91993 -2.6662107 -9.900997 2.1205912 0.09472409 6.4991984 13.545342 -20.15016 -7.6070375 13.452493 -10.194189 2.1161623 3.618623 -1.4011002 -9.290633 4.7032647 -6.6630955 4.0928926 7.829532 13.654006 18.363693 0.044621043 -12.194704 2.8065171 -7.5554495 -10.377147 8.749069 1.9407095 7.7725596 12.991387 -5.5753455 8.77003 4.626379 11.237868 -2.4581044 1.4679306 -4.084288 -2.1217782 17.479843 6.9357815 -17.64436 -18.5649 2.6023998 1.4527237 -6.0792665 2.153517 10.328271 6.704118 -3.6231089 1.3365617 7.2455997 13.258753 3.7547698 16.512403 -5.0131016 -1.6355834 -1.1821294 1.5409975 0.8755241 9.470614 7.5959578 2.0725198 -9.630885 -0.963377 4.855232 5.647699 1.3001941 -11.702967 1.9945694 0.34451285 0.66126114 0.74110043 -5.070424 -1.2730656 6.5307894 -12.3560295 1.1139973 -2.127099 -10.046972 -2.2765458 11.29046 -4.8115797 -4.91345 6.902313 -7.6162767 6.2052693 -24.301786 3.0665095 -6.6224775 1.2981615 -9.200971 11.154092 -0.626131 2.1346354 -8.151435 -5.9057803 1.6758754 0.910316 14.657746 1.0204884 -4.8245625 2.1160376 -2.542778 -3.9553366 4.683495 -2.9780304 4.072223 4.5911155 3.5680833 -4.3100085 -6.2504377 8.467731 7.7817774 -2.058904 -2.112844 3.0924485 0.82354337 -3.9826722 7.304093 -9.422571 -9.210403 -5.435032 1.4654955 -7.3449407 -0.77878654 -5.0446663 7.2316837 0.21224344 1.4693987 -9.516538 9.825541 -3.9064906 -7.32211 -5.9875555 2.185083 3.3116305 0.63087255 13.130927 -5.574304 -4.9354515 8.858334 -6.7230897 -8.269821 -1.3268466 -3.2504964 -3.2733216 10.902353 4.830137 1.344477 -0.014212681 8.4351845 7.291209 11.635746 3.3365464 7.0445876 -0.49784526 3.1106887 -10.500775 8.065485 -0.97415465 5.9800954 7.5256133	26-methyloctacosanoic acid is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.
70678995	0.7647141 2.4827068 1.9966561 -6.87919 -0.34707516 -5.760559 -1.4164479 3.8895526 -3.8907547 2.6056068 4.956463 -8.863672 -0.50406075 -2.5632846 -2.6618586 -2.8704891 -3.0724797 2.071001 -6.8606033 0.023779526 -6.6446757 -3.9663599 -2.7779326 -9.718439 -1.6152167 5.370544 1.3775864 6.435147 -3.6713011 -4.2350917 1.3794187 -5.4379444 -1.7666433 4.8407526 5.9936366 4.736426 -4.33813 8.810772 -2.0671196 5.935029 -1.7935568 -7.919464 -0.9946832 -1.9831805 -7.9614944 0.090510346 -1.1067919 3.1983447 -1.2036855 6.630799 6.105441 1.7509578 4.271051 3.769624 3.1733544 -4.687073 2.566173 -1.0932132 -0.40117288 -2.5152705 -2.0316544 -8.215208 2.707016 9.538139 1.6324855 1.1510432 1.461682 0.4372291 1.7239188 -1.0651733 -1.0595402 1.6410855 -4.0536394 2.608012 -2.7533333 -0.74232507 -2.1321766 3.9381702 0.999672 3.7580967 -5.527363 -1.208162 -0.4278773 5.560558 2.7502143 -2.167152 4.177896 3.1969233 8.971323 -2.2879465 0.807782 4.04087 2.574542 -0.59180516 -0.7532272 1.4897971 0.20082112 1.315497 1.0421594 4.71609 3.666099 3.3096912 -4.0361 -1.4607842 -4.9052696 2.0131001 -0.46014023 1.8869339 1.6858313 5.880301 -3.5141914 1.0626152 -6.242698 -0.48485094 1.9008006 -1.5807941 -0.41133827 3.175639 4.3378844 7.301023 7.510767 3.7660918 -6.408557 0.14530252 1.0096972 -9.90498 6.413556 9.154102 0.80139196 2.3693066 9.859618 -4.230782 -4.348218 3.28967 4.173333 -1.9685922 2.6634662 2.3263597 11.972887 -1.2515118 -6.0485854 0.47162792 1.2024205 5.6741867 8.5655985 -11.787122 -3.1492288 7.699858 -5.8007684 1.3185171 1.5634414 0.20030896 -7.0297503 2.3770893 -1.8591971 1.2227907 4.648956 7.3771257 9.655061 -0.4292689 -6.8784413 1.9294896 -3.5514433 -6.780342 4.010865 -0.7023591 5.4910865 5.56797 -4.2414765 5.342285 1.4755331 6.938022 -0.8121944 -0.35666102 -2.298112 -2.364098 10.353761 5.477989 -10.145656 -12.191115 2.4803743 1.1670245 -3.7140267 1.6440915 5.4933896 2.856417 -1.8741306 1.8442707 4.0843577 8.07401 3.293757 10.676893 -2.5468094 -2.1573179 -1.894608 0.8727758 0.5717325 5.534959 4.1393394 1.6083999 -4.9566116 0.040284924 2.9106472 3.934091 1.2863746 -5.2630277 1.3982114 0.5084268 0.82729197 1.5995659 -1.7868643 -1.5636464 1.3870741 -5.6746664 -0.6071934 -0.13673986 -5.6242156 -0.3133351 6.4713583 -2.4754984 -2.039795 4.3162355 -3.2693686 3.4213207 -13.587218 1.129552 -3.626301 1.1806175 -6.3839917 7.1915483 0.13386439 2.9083216 -5.6321106 -3.4145043 3.0853708 -0.6484803 7.2220497 0.34070653 -2.4392116 1.0444036 -1.1560982 -0.8298585 2.4091954 -2.007335 3.2034044 1.3800422 -0.48164684 -0.8999331 -4.495729 5.004444 5.174119 -0.0746606 -0.8053193 2.5062292 0.71140957 -2.5941494 4.008312 -6.4948864 -2.884088 -0.9703591 0.9576452 -4.585846 0.41084415 -1.8357886 4.5985084 1.2616341 2.1428597 -3.5984776 6.683342 -2.8020372 -3.698131 -2.968167 -0.0053005666 1.8190494 3.8999155 6.7110705 -1.3491063 -2.056096 2.865782 -3.8779142 -4.930941 -0.025362581 -3.1745958 -1.4665025 7.701733 1.6687859 -0.95522606 1.0566412 5.8606157 3.7339747 7.8366494 2.4770393 4.9810376 -2.7776659 0.8674839 -7.6895304 2.6021445 -0.38988706 3.7674403 4.2817826	3-dehydro-15-methylhexadecasphinganine(1+) is a cationic sphingoid that is the conjugate acid of 3-dehydro-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 3-dehydro-15-methylhexadecasphinganine.
131801251	4.063306 4.8095784 -2.1622388 -1.6514277 -4.5052915 -1.3201978 -5.426423 -0.6797288 0.6493187 6.83477 6.2918124 -3.797772 -0.39717215 12.804263 2.1924775 0.28496605 11.92741 -1.4889114 -8.446709 4.35525 -3.964645 -8.856969 -6.70748 -0.011460558 -6.847315 0.7261143 -0.730213 11.028425 -0.98418707 -4.0581865 1.2215998 1.0590085 -1.6279752 5.1935406 8.970521 -0.018528715 -0.9782511 4.537577 -5.885337 -0.681823 -4.2702947 1.7579131 10.510061 -2.4619665 -1.3200213 -3.6284628 2.2761111 -2.5303664 -1.5270399 3.2888284 6.314524 -4.7422132 5.8224235 0.48032922 1.4218613 8.029716 -0.78083086 5.7142854 -1.7342796 0.51870185 5.2444863 -3.5320203 -4.5069084 10.621366 -3.0800116 -2.7098622 2.6735408 5.030529 2.4886267 -4.048403 -3.2742114 2.4149067 -6.098532 -1.4438152 4.1162434 -3.536034 -2.024946 8.5136795 4.8349404 5.3925376 -3.0103624 -0.93663764 0.45779166 7.0245996 2.3182666 -4.8541517 2.00997 -4.99101 9.146214 -4.607222 1.0857655 0.6161136 -2.4058785 1.9436381 -3.4222784 4.186579 -0.0155845955 2.3914263 -3.2774374 -1.557292 2.1684165 -9.800961 -6.9051824 0.6162865 4.429038 4.5728154 -4.446994 -7.8588734 -2.9862406 5.572444 -7.1457186 2.1234944 2.0446057 -1.2620949 4.1700735 -4.995947 -0.7882836 -3.26441 5.2317286 6.1259985 2.329535 2.3663263 -2.1159236 -2.2688556 7.3692737 -9.932624 7.2243495 0.49559027 -3.0695884 6.628797 1.821149 -1.0621186 -7.775759 0.1974428 8.894131 3.2560954 4.269692 3.15292 7.2626386 8.185422 -4.4873266 -0.19743218 -0.50581616 3.906282 0.80575544 -3.7485733 -5.26579 4.5242934 -5.958255 -0.34876513 -3.590619 -1.6743664 -7.8711724 2.6256123 3.7031875 -3.0450337 3.568229 3.7492852 5.0011888 -5.292411 -3.8187459 3.744387 -4.4115314 -2.483619 -7.499274 0.5120586 5.0438747 2.4938686 -3.4477394 -3.5529647 -0.2757271 4.6189995 0.043154567 -0.08265379 -2.1768649 -3.1524365 -1.1011183 4.5116253 0.21673381 4.2307234 -2.0678978 3.908884 -5.3957705 -1.2017483 5.1982627 -2.5452335 -6.5861845 1.5121508 2.2917712 1.252964 7.2098813 5.3393307 3.4402497 -4.7074456 2.6574886 0.8287513 5.7207904 -1.4684213 1.8722767 3.2764897 3.0271645 -1.0420277 5.3590975 6.8571324 1.3033706 3.4347415 2.7615244 -1.6297382 2.8044212 4.4786625 0.6741605 1.460885 -3.016733 -5.9475093 3.0974112 1.1484451 1.577838 -3.2109344 -0.8991116 1.2702823 3.950253 -4.1107707 -2.8503685 0.12105313 -0.7005981 -6.0269775 -1.8518897 -0.2430038 0.47930405 2.884585 -1.3165787 -0.38179153 5.1950617 -4.24741 1.8807764 2.0189023 3.3652735 -0.60753745 -0.2993534 -7.870441 -3.9105346 -1.1886399 -3.374094 0.38233232 -4.5076423 -1.2955548 0.12005776 4.679695 -1.270647 -4.552495 2.54048 2.2564352 -2.6393292 1.9001884 0.7599572 5.7875566 7.162463 -4.178641 1.2981675 -0.23181537 -6.498961 1.0274243 -6.806179 -1.5417763 -6.712218 -2.9173315 3.268655 -1.4005561 4.078172 -0.6558863 -0.79748136 -1.6442978 -2.2047942 7.542009 2.957066 -2.4400697 -0.040157795 3.0565639 -1.0808322 -6.2813716 -11.331423 -3.5540447 -1.5362122 2.2841375 -0.35322002 -5.6413984 -9.194742 -0.92819834 8.608091 3.1752136 2.4416118 -1.896705 11.365408 3.289122 -3.357998 -8.070844 2.1024196 -3.302716 -0.123016246 5.45949	Ent-cassa-12,15-dien-2-one is a diterpenoid that is ent-cassa-12,15-diene in which the methylene hydrogens at position 2 have been replaced by a keto group. It has a role as a plant metabolite. It is a diterpenoid and a cyclic terpene ketone. It derives from a hydride of an ent-cassa-12,15-diene.
301593	-1.0958015 1.7024854 -0.15419406 -3.7130635 -3.0337746 -4.5850863 -0.18963794 -1.5392683 -0.7509912 -0.013781562 3.178076 -3.4610224 0.6005994 0.45893088 -0.31644726 -1.4378217 0.3362611 -1.7703257 -4.087703 2.739595 -2.7876801 -2.6073587 -0.6159216 -2.423533 -2.893017 -1.797514 1.6837062 3.365145 -0.4205266 -2.7241714 1.7239633 -1.8981781 -0.85747707 3.932937 2.9681888 2.5074048 -1.451311 1.3983996 0.80301183 2.6128936 0.6570989 1.5466303 -1.5172558 -1.8759407 -2.2405841 -1.9174562 0.6246575 0.7331164 0.3610146 3.9883904 3.5678873 0.10340607 0.37195572 2.2792335 2.7863126 0.3675593 2.4447138 0.37883675 -0.7808986 -1.6831425 -0.6998644 -2.51234 2.277069 3.733334 -3.230279 1.8401927 3.3077743 2.1523829 1.0965159 0.26257318 -0.8900322 3.3070476 -5.0146337 -0.9921551 -1.7791315 -0.98495173 -4.843389 1.6728938 0.6365826 4.4396677 -3.8555794 -0.9561491 -2.2394176 3.6618412 2.802177 -2.7520435 -0.54598296 0.41655406 4.413889 -0.14906324 -1.6667322 0.12258844 -0.33290762 3.2304628 -0.8108264 2.5288014 1.5128701 1.248667 -1.1098372 -0.35919935 1.4993904 -1.3581905 -1.5772369 -1.7014257 -0.07314475 -1.2643068 -2.8213441 -2.2189758 -1.2938608 3.5756764 -2.217192 -3.0284095 -4.1363683 0.7285357 1.2384543 -1.1501459 1.0212299 3.2001536 0.98792696 1.8616998 1.2442274 0.47233123 -0.72724247 -0.25620493 2.2199621 -4.4558234 6.372957 3.759418 -0.10431644 1.3921765 3.9525585 0.92732286 -5.0928555 4.0262294 2.0886772 -0.31704065 -1.3071768 1.1057092 6.54883 1.5269984 -2.3117878 -1.5312078 -1.8028055 1.5794809 3.8524554 -6.038578 -1.1865693 1.8157574 -2.192543 -0.5492464 -0.9893651 -0.28115484 -4.3964252 3.2961283 0.9465465 -1.2785938 1.5604324 1.5848134 4.2237253 -2.517815 -4.2912316 0.09806111 -1.0657445 -3.1912746 0.14814477 -2.2694616 4.9280825 3.495972 -3.874339 0.91716045 0.27005577 4.5456433 0.51730406 2.588799 -0.9757595 -2.7052913 4.8873696 6.0700507 -4.1292496 -5.6075773 2.1172352 0.13000692 -1.5258156 2.53235 1.861022 0.5026381 -3.080702 2.583781 1.5530789 2.8233924 2.479174 2.7013302 1.8669465 -3.298496 1.0280342 -1.636852 3.0284936 1.0330274 1.4138377 0.34060565 -1.2170931 0.6340288 1.0340966 3.3735988 -1.2062857 -0.06503941 2.8423834 2.025125 1.7152066 1.9435173 0.69053733 -1.695836 -0.6377301 -0.49130696 0.3588904 3.1144676 -2.3490276 0.5136211 1.7919346 1.5303195 0.4522084 0.9683006 -2.159492 1.0202501 -3.9556944 0.7630315 -0.49485844 2.3508134 -2.985433 2.5023694 1.3917277 2.6339283 -3.8142447 -2.4614344 2.6882937 1.7873627 0.41206506 -0.23980704 -1.9437546 -0.22180013 0.56866336 2.5156107 1.0307477 -1.3260478 -0.098442525 -1.2724644 -0.7522412 -0.45142657 -2.618333 -0.28414625 1.8780602 0.46022815 0.25835854 0.62792426 -0.59773386 0.27834374 0.89097476 -0.056955453 1.1346769 0.99664223 -0.19301838 -2.0564668 -1.5236909 1.1437696 0.7398615 1.4634963 -0.123925894 1.844139 2.3189862 -2.0230675 -0.43010366 -1.9566069 0.9815041 2.1798666 2.99332 -1.4404519 0.43646413 0.8142294 0.32395238 -0.2090154 -4.2755184 1.6895288 -0.9563029 2.846668 3.319405 -0.16071756 0.6813723 0.43589813 1.8631728 -1.1926153 5.2092505 -0.41898966 3.7852535 -4.0620003 -1.9479717 -5.3800907 -1.972291 -0.38984874 1.2217026 1.8145739	Methyl N-acetylvalinate is a valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group. It has a role as a metabolite.
135398031	1.0906129 5.1986256 3.3315837 -0.5433402 0.33525044 -10.9083805 0.05057824 1.8692087 4.877493 3.3839855 2.5992799 -3.6119373 -5.572776 3.7329621 2.0879009 -2.481154 1.1880101 -2.6021414 -10.76075 5.6516523 -5.8175693 -7.448507 -7.154099 -2.369615 -5.368742 1.9835831 0.27641937 2.4209268 -0.25314823 -2.8276598 0.036072914 -1.3877087 1.1673183 4.5636435 9.570475 0.42422497 -1.3969448 4.8917785 0.11499203 -0.62068135 -6.8745637 0.34606355 -1.5412992 -0.34151366 -2.3229988 2.099219 1.691844 1.88204 -1.4718229 7.512188 6.651553 -2.7797217 5.847808 0.8692921 7.481246 -1.0540138 -1.7696532 2.1570318 -4.284199 -1.6567807 2.6922204 -3.8383386 0.45703548 2.9387457 -1.2829725 0.19990334 1.6419536 1.7376418 0.46117407 -4.266349 0.46003672 3.2323897 -5.5925493 1.3882239 -0.09273156 -2.3053026 -9.065987 4.675844 -0.64970815 1.1070467 -3.290678 -5.040791 -2.5405557 -0.009231083 1.17924 -1.1222205 7.0062966 2.30687 3.6741948 -0.5670259 -0.15897553 0.30454743 0.17802612 -0.3878746 -3.0903552 -1.0926704 5.9876323 1.2437582 1.3606038 -2.0150824 5.5122385 1.1410114 -6.6152773 -0.9622233 2.8047402 0.3353473 0.23258157 -0.17745663 2.8337572 2.5376308 -5.398405 0.8688664 1.9867014 0.0117813945 9.520016 -3.2053082 -1.5988215 -0.5312013 6.173951 3.0249472 7.243224 0.66564035 -9.768142 -0.6901617 2.7831979 -9.194192 8.226918 4.830674 -4.6780734 4.051167 1.1111481 2.3805861 -5.760531 6.8475866 10.303543 2.374479 6.5119934 -1.9540768 7.792904 6.040239 -2.6158326 -0.23593663 1.5336459 3.3074589 10.883739 -3.4395268 -1.9613655 9.388654 -6.1432204 1.6082213 5.7698536 2.910439 -6.767581 -1.2948682 0.2610027 3.7224293 8.897486 5.605933 8.4073515 -1.8262321 -7.0777273 2.1670942 -4.892319 -0.90839356 3.316638 -3.377595 12.252544 2.7513783 -6.937811 0.74041283 4.6354947 6.685575 3.9888864 -2.7517095 -1.4372776 -0.5679325 7.001468 5.3216386 2.9480588 -1.3275225 -4.8741956 2.1343594 -4.577234 -1.4071597 0.1300153 -3.0123982 2.2431781 -3.9631894 2.6849897 0.095254846 2.879712 5.153959 0.9076113 3.2237544 -3.1656146 3.3407438 1.406319 -0.23554847 -0.97587794 1.058802 -2.5016036 -1.4326938 4.1658964 7.154265 3.4821458 0.8288335 -0.8909944 1.3625139 1.9968054 5.963726 0.6109228 -1.223758 -4.051484 -1.4589019 -3.4776938 2.229888 -0.1748437 1.7589036 4.278743 -2.495173 -2.55314 -2.2499716 -0.10112129 4.7690024 -1.7068356 -6.3582788 -4.2143188 -0.26427507 0.46128064 1.3868527 -1.1217494 2.5599678 1.0744286 2.0653949 -0.2510296 -0.97526145 6.4812264 -1.8311536 -4.531076 -2.0149255 -0.13112128 -1.1894009 -1.1529428 -2.1682932 5.585777 0.82935625 -0.9034702 -1.4113293 -0.33005932 -0.8650526 2.310811 0.7236467 -1.9406104 2.7449675 3.8988926 4.5391107 -0.46541077 -8.633907 -2.0419405 1.7077541 -2.5807338 -1.5420431 2.1406913 -1.1673089 2.302257 -2.439704 2.830511 1.5226945 4.4827003 -0.45174095 0.14434053 2.0006924 2.0750422 -2.2046487 8.134165 6.3925204 1.0770073 -5.7530227 2.0939786 3.4701076 2.9883633 -3.1490948 -1.7194906 -0.51535857 4.893745 -5.706781 -2.232694 -2.8833697 4.7915955 1.6180341 2.9516954 -2.2551196 6.977191 -1.9863116 1.8681293 -6.2939534 -2.4818058 -0.22776818 4.385362 2.8183932	Alpha-D-galactosamine 1-phosphate(1-) is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is a conjugate base of an alpha-D-galactosamine 1-phosphate zwitterion.
10243361	-2.4739552 3.2107863 -0.22976626 -3.9677112 2.478134 -5.8426313 -3.2901022 4.1343513 -1.8619028 0.45374742 1.4445332 -4.3295984 1.6179929 0.36514583 -0.24864066 -1.4149327 -0.72616255 1.6284201 -7.37559 3.0022428 -5.2182093 -3.2762725 -2.8736513 -5.19542 -1.3373165 2.6550126 0.41785982 2.7650843 -3.5408337 -4.64514 0.0732076 -2.7573588 2.3925319 3.166041 1.1198075 2.4213452 0.011815369 4.0289254 1.3620256 4.6718197 -2.00353 -2.0567 -1.1153369 -0.36050677 -6.571226 -0.4486855 0.653472 2.0553668 -1.6477795 3.7079945 2.4914255 1.4029254 2.4486575 3.1614623 2.445441 -1.8638414 1.9196028 -0.68935513 -1.8201854 -2.8507266 -2.1162298 -2.313816 4.7510843 3.3232563 -3.0414746 2.1035867 1.2488972 1.1368345 0.87033 0.7384072 0.12248361 4.320176 -4.236596 -0.6512957 -3.0534866 0.52357113 -3.8661625 0.06263155 1.6967964 5.204798 -2.878608 -1.6501765 0.017325386 4.351337 1.5414892 -0.9351646 2.7558148 2.752246 4.593722 -0.4675898 -1.9934412 0.9113601 -1.1506839 1.9191382 -1.3257339 0.33072248 -0.047088355 0.34423012 -3.3992233 0.65859616 0.35901114 2.1057415 -3.3596387 -3.2819033 0.5746914 -2.342332 0.8582287 -1.2974188 0.057701454 4.1898317 -2.6851537 -3.5288768 -3.4602015 -0.018257333 1.949768 -2.4464645 3.047599 3.1926408 3.2320552 4.4728374 2.70807 -0.167537 -5.6001506 -0.26857683 3.5864487 -4.9037457 6.9153647 6.4447675 1.8798352 2.620086 7.090275 0.1785265 -4.3350816 4.1924887 6.401676 0.51239103 -0.90652686 -2.732743 9.76316 3.1086721 -0.58482575 -0.45269275 2.463982 5.882099 7.115052 -8.718332 -1.4854411 4.3381867 -7.446178 1.6204805 3.6733227 0.95326585 -6.4476104 0.088150114 -1.7685621 0.3563305 7.1839914 2.6572628 5.8172865 -3.5161054 -5.1256943 1.8575915 -4.3843107 -4.7308855 2.482299 -6.712201 7.099786 2.6532626 -2.4492404 0.44105595 -1.7256821 1.4357023 3.1892445 -1.0447888 0.62598187 -3.1486664 7.16463 4.271252 -5.711841 -7.0879784 4.6405015 -2.158839 -3.3412266 0.4673971 7.5869837 1.1214358 -3.1278136 1.6982822 1.133596 2.9485683 9.997471 5.4728246 0.42453387 -3.2934766 -3.544873 0.5073197 0.31891578 1.6467696 1.0166922 -3.106441 -1.6869141 -5.1416245 3.0363226 2.4796455 -1.7180189 0.28374186 2.3278248 2.284229 3.9564114 4.3625083 0.9774233 2.8396487 2.2291427 0.20014533 3.711926 2.152351 -5.3342576 0.4070965 1.7861816 -0.323483 0.630434 -1.030245 -4.443853 1.6166935 -7.9103804 -0.53590155 -0.9780821 -0.4225492 -2.4604976 0.37160796 -2.043755 2.7504401 -3.9354863 -2.6923606 1.6457758 2.8667295 3.6301847 0.9789946 0.38995206 1.8064058 1.8891273 -1.349823 -1.9757336 -0.19569255 3.1542165 -3.219481 1.769141 -0.10908413 -2.5409448 2.2988784 5.385579 2.462796 -0.48260137 2.0733404 -3.3347776 0.25950864 5.570803 -6.410937 0.25189105 -2.050609 0.34580046 -3.976972 -1.5610207 0.45853466 0.08282711 -0.66787046 1.9820098 0.72542995 4.2659955 -1.5205238 -2.1245356 1.6320311 2.81604 4.8348384 6.1860924 -1.4978327 0.44872582 -0.44139802 -2.630809 -1.5886269 -2.359439 -2.3209317 -1.3885684 1.667607 6.131484 -3.021407 1.229499 0.13425301 2.5886605 -1.9463426 7.9607024 -0.5437381 3.4859085 -2.4105337 -0.6213175 -3.583253 1.1164385 0.06836572 3.1924088 2.1570127	L-homocarnosine is a homocarnosine that has S configuration. It has a role as a human metabolite. It is a homocarnosine, a N-acyl-L-alpha-amino acid, a L-histidine derivative and a dipeptide. It is a tautomer of a L-homocarnosine zwitterion.
21775040	2.5033216 5.3932314 -2.867753 -0.9916868 -2.9361439 -2.4460936 -5.8630095 1.0693909 -0.9560224 5.1553426 3.4826205 -2.7792962 1.2223344 8.008317 2.8802493 -0.5445957 5.53826 1.4445965 -5.527912 2.3487856 -1.9705144 -3.6679554 -3.1926887 -1.9953573 -1.9646528 -1.075501 0.110685095 5.9993057 -1.2567393 -2.3332982 0.4699869 -0.5674236 0.32026732 2.7460337 4.936564 0.6645799 0.25913557 1.7807605 -1.4944035 -1.379651 -0.7635584 -0.34261483 4.226502 -2.207308 0.1913296 -2.4218764 1.9249988 -2.455854 -1.429266 1.7566164 5.0871634 -1.2092829 3.3465395 2.0860114 -1.2155808 1.9658083 -2.9059227 -0.32127383 -0.085074745 -0.4413177 1.6531055 -1.8700223 -4.0980163 3.509952 0.262398 -0.19785258 1.2600105 2.19496 0.055666417 -0.59360886 1.7918434 0.5113075 -1.4898024 -0.38723612 0.8891391 -3.0278957 -3.2618442 6.618899 4.692716 4.01416 -0.5554406 -1.8079777 1.4813615 2.972117 0.4553895 -1.6762367 -0.2885484 -3.1817853 6.4075217 -4.234694 0.52254176 -0.43770504 0.51531947 0.11880581 -2.239887 1.1804496 -0.2463316 -0.6533291 -2.8512352 -0.31813616 0.8516401 -4.4498835 -5.2857347 -0.54356617 3.6710846 1.5369457 -0.068145484 -2.2501407 0.12650017 0.55729717 -2.6983218 -0.7501762 -2.4376857 -1.6123809 3.3931894 -1.356269 -1.7975518 -1.5489696 3.2721374 4.1943884 2.444017 -0.7242483 -2.283507 -1.0966754 4.8102345 -6.1221724 4.4687877 1.6106639 -1.9405407 2.9002044 2.3717623 -1.3516692 -4.8858714 -0.5043019 6.4453216 1.4461219 1.9464644 -0.14901534 2.2976122 4.9653497 -1.0886945 -0.37162757 0.5082938 2.9633005 3.8976007 -2.3028786 -2.8957968 2.6399562 -3.8884661 -0.6437711 1.8580045 -3.1199915 -7.054271 2.2794755 -0.14022706 -1.6236154 1.6637176 3.178592 1.3805734 -3.0225472 -0.7232148 2.5760918 -1.2745062 -1.9716659 2.0451646 -0.30981642 4.7298274 2.3439329 -1.7258244 -2.127878 -1.1236969 2.3336728 1.697624 -1.9214815 -0.16437396 -0.2652595 1.5784388 0.001752764 -0.2662521 3.9351444 0.5721208 0.7579373 -4.716964 -3.5593438 2.1368933 -2.2651913 -4.8215775 1.593775 0.17172614 -0.2945595 3.4914787 2.4525127 1.2126617 -0.034635916 -1.7145625 1.1785858 4.4294004 -0.99152267 1.7191676 1.7374136 0.57195175 -4.7761493 0.98428285 2.6536784 0.39650428 0.7977519 0.8691151 -4.700372 2.5851314 0.422224 0.075487055 3.9943714 1.5497279 -1.6116877 1.6004685 -0.69654715 0.97023565 -1.4722532 -0.02601865 -2.1349547 1.8195522 -2.8029199 -0.8539683 0.6668422 -3.8300197 -1.4243122 0.7850815 -2.446226 0.9655478 -1.5862238 2.1894896 2.4823694 5.3516383 -2.5670142 0.65337 -0.4402334 0.32468465 -0.49617398 -0.6190519 -4.929556 -2.0380886 -4.8261924 -3.3305578 -0.50199693 -1.0041971 -0.53986824 1.3094301 -0.03538792 -1.9771236 -0.89483607 2.413617 3.559299 0.32228684 0.96042526 1.6902605 0.54861474 4.412739 -3.670334 -1.0328529 -2.7586317 -1.3649473 -2.088452 -4.4009304 -1.1758692 -4.881547 -0.6133468 2.6339355 0.03246681 1.0117208 2.5614889 -0.17449176 -1.0289185 -1.1953465 4.605598 2.016573 -0.05832973 2.890303 3.760736 0.51641417 -2.5566652 -7.0212097 -1.8620611 -2.9706898 3.6177237 2.8486183 -3.112668 -2.9903393 -0.8170858 4.0477347 2.6315892 -1.2796916 0.77031744 5.6553626 1.3794115 1.3865995 -3.2768404 3.9470186 -1.3467634 -1.1583548 3.578938	5-hydroxy-7-prop-2-en-(Z)-ylidene-7,7a-dihydro- 2H-cyclopenta[b]pyran-6-one is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the Z isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ether, an enol, an enone and an organic heterobicyclic compound.
51041308	4.471101 7.258094 -3.0151954 -4.947209 -5.2074275 -8.021171 -6.9272738 -1.2182168 -3.2161775 5.487512 8.177112 -9.34834 0.8106427 13.425388 3.5746334 0.80196273 6.214785 -1.3512553 -10.844108 7.2943206 -9.435699 -6.0716496 -5.9899487 -5.943651 -8.082834 3.1163645 1.2798965 17.546654 -1.3045906 -4.4159007 2.8954344 -0.41260248 -1.5467527 7.118826 11.783618 1.888022 0.10963156 1.8950098 -5.728348 0.554052 -3.9085958 -0.017386526 6.7754564 -2.6331205 -1.8981353 -4.631985 6.119298 -3.2075381 -1.036914 6.0944133 7.4074297 -1.6189067 3.6446521 0.31728855 0.6205048 4.4255037 0.17130646 3.5834277 -1.4868191 -1.8802223 -0.29513082 -7.4451714 -2.032057 9.633194 -2.193626 -1.1900523 3.7544386 5.3021326 1.4922785 -4.572873 -2.4973552 6.5484395 -4.9190555 -2.5199835 1.6841009 -5.200704 -7.1039095 10.93425 6.36567 7.401101 -1.7868712 -0.048115462 -0.59751195 7.7283483 2.5268428 -8.208546 2.0545468 -5.833349 15.400556 -6.319456 2.0470667 -6.5121965 -2.5598104 0.94099194 -2.2062092 6.598169 -2.3750756 3.2178447 -6.7303114 -0.6417829 2.3593462 -9.820499 -7.87082 -0.10474866 5.8904495 2.7042434 -9.04298 -5.5372114 -4.354059 6.3022346 -7.7581825 -3.5104704 -0.80421776 -1.6392486 6.196844 -6.001027 -0.5239278 2.2083764 4.828378 9.682998 4.352585 2.65204 -2.3689063 0.09190867 8.829032 -12.921696 11.0331955 8.483471 -5.288011 4.1794834 6.7098627 -0.25528628 -10.470752 -0.9638542 7.2698855 2.155603 2.843789 2.4613347 8.057421 4.8312197 -5.9641023 0.7566893 0.39228186 5.5487075 2.384953 -8.697907 -4.730008 2.8246005 -5.842752 0.056504235 -2.414758 -5.3728857 -10.880358 4.786992 3.089486 -3.83121 2.320406 3.5480936 3.8882337 -6.3571076 -4.3316426 2.9946587 -3.3066902 -6.268159 -6.456768 -1.9401113 7.741923 3.001485 -1.8196377 -3.2475297 -4.8934627 5.4348073 1.5491319 1.3982022 -3.4019947 -4.5484705 1.1267353 6.7982535 -5.8894606 -1.0069703 2.1990829 5.0489354 -7.8813696 -0.6623028 6.920952 0.34465483 -3.531632 0.32838532 1.5481352 6.1849823 7.3231897 5.512491 4.026061 -7.4469314 1.1968228 -0.37752438 6.733669 0.20990232 3.1117966 2.4711814 6.651308 -0.22984134 5.0265694 4.584786 3.720726 3.8543532 1.897337 -2.4640408 4.0251117 2.6325905 0.56647 -0.50442386 -3.1569796 -3.7187254 1.9339063 4.0298223 1.6062063 -2.3950064 -1.5419387 -0.67087793 4.252919 -7.844986 -4.927504 -1.1248666 -3.5991733 -3.0918124 -2.1526303 0.007640898 -2.8698363 5.022199 2.1994662 3.8170834 4.6981416 -2.5843353 4.4113946 0.49231395 1.0379266 0.8294606 -0.8698907 -7.3389273 -6.8161244 -2.679754 -1.7858618 1.1125757 -3.3705938 0.6823986 -1.6832743 2.4802225 -4.356257 -2.98929 3.5259085 4.164984 0.9278693 4.376087 -1.0137832 2.9133465 6.237778 -2.0937934 -0.5919365 1.0144477 -3.7514083 1.0798602 -6.7905893 1.5019069 -6.9763436 -0.6209289 2.6710925 -0.9244506 4.176393 1.3062692 -1.0200888 -5.019683 -4.853062 7.6629357 9.628022 -3.1977153 3.112112 3.2356706 -0.8780617 -6.6592445 -11.064911 -3.1365411 -1.8410149 6.4136815 4.121073 -5.0769653 -8.671064 -2.0461252 9.655188 4.141558 2.0958736 1.0624704 10.736625 -4.703677 -3.4597538 -10.115896 -0.42501634 -3.200055 -0.28677994 3.6456754	(22E,24R)-24-methyl-19-norcholesta-1,3,5(10),22-tetraen-3-ol is a 3-hydroxy steroid that is (22E,24R)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
86289340	-0.7098922 7.556306 -3.0567424 -2.698634 -5.425971 -11.897735 -5.29694 -0.60246456 8.075851 2.9253352 7.588237 -6.7148457 -6.2778897 19.192766 6.993896 -1.8540725 16.34474 -1.5528494 -25.589035 7.107089 -4.5877523 -17.4963 -4.9713793 -3.0506847 -2.8778238 0.89429563 -0.7931478 15.11419 -1.4442608 -4.5186462 2.45898 -3.4843829 5.834175 8.230883 12.559847 1.6939306 -2.7090166 7.394053 -3.0927742 -4.567868 -3.9516962 2.8588347 -0.84612864 -13.161161 4.6628933 -5.5731263 6.284319 -5.372008 3.6210532 11.031136 7.9940443 -5.4616976 8.23175 4.0650554 2.8316574 9.737253 -11.839071 -0.72957754 -6.853891 -2.3277605 0.8431261 -2.7300782 -5.4905896 8.555786 -2.985225 -3.4089262 6.9604664 14.056374 -1.1784005 1.6326696 0.35652182 -2.1685998 -8.409725 0.32225943 1.9097555 -7.143431 -10.70874 19.444004 13.56608 14.131474 -6.3387566 -5.6455555 -1.763156 3.7700362 3.3336253 -5.954343 0.5521268 -7.072222 14.592762 -8.673681 -1.3632836 -1.0623596 -4.477741 -0.97235304 -4.155158 7.396246 3.740875 5.6072764 -0.6559372 -0.6299873 6.8591723 -17.718748 -14.857258 1.2055335 13.188143 4.406377 0.2262175 -6.398011 -0.5099771 -0.76166856 -9.501026 3.8901463 2.2599134 -3.369005 18.654394 -8.637517 -1.8299048 -5.2705956 9.494149 11.8469095 7.324117 3.0442936 -9.431569 -3.0193856 12.701334 -17.746092 15.767154 5.8545923 -11.925548 8.568796 1.9551507 3.1628513 -17.99974 8.947381 25.498552 8.386024 3.697837 -0.273623 10.639352 20.694973 -5.53331 -7.1284714 -6.546238 7.030143 11.1440525 -5.553932 -7.427725 8.138429 -13.47205 -2.8719523 7.5502625 0.33504516 -25.231888 5.2850027 -5.9471188 1.1792243 14.408381 4.388328 0.85771704 -12.587121 -9.343361 4.6034636 -4.2596807 -5.7827272 8.170987 -4.819659 22.348314 9.54839 -9.267263 -8.532538 -0.7648125 10.193054 7.7764945 -6.215019 -4.8818226 -2.3331797 5.5150743 5.9155874 -0.6536442 6.9448123 -3.6187558 -1.9843992 -16.684164 -5.7463207 2.2214446 -7.4839787 -8.917328 6.201672 3.8177044 1.2105626 3.9629145 5.100753 1.3826684 3.9261386 -4.7559924 -1.4268442 6.482979 -6.889089 -0.091395766 2.2704957 4.946457 -8.74176 2.8390355 11.738979 3.5147874 1.6537509 0.079925016 -4.074243 5.3533607 4.538556 -0.7400851 5.099129 -4.7849307 -6.9128423 1.67228 2.4585893 5.8373413 5.757109 -2.9983778 -0.85811335 1.239347 -12.204872 -1.282557 2.3108811 -6.5724335 -9.123132 3.0729802 -7.358486 5.00603 -4.7137976 7.2304277 7.2694306 6.7936926 0.29277498 -4.713249 -2.7818778 0.48802462 -0.4624803 -4.390277 -10.536457 -1.5695454 -10.392106 -12.580963 0.38422906 5.735995 -2.1349795 4.8187346 0.57603467 -0.6079097 -6.6850543 6.115246 6.7729044 0.49265575 6.6654987 -1.2825577 1.6037085 6.8663845 -11.545413 3.505396 -2.8737147 -7.260126 -7.276425 -5.198661 4.2008305 -8.375115 0.8829509 2.5960927 0.38938916 5.4240265 5.289241 8.5728 -7.3167057 -0.9051634 14.834074 14.284746 3.158699 6.200137 6.1887155 1.7976359 -1.7252944 -20.158138 -9.35319 -7.9495244 11.111707 6.9592333 -13.154857 -6.5271935 -1.481412 17.682606 4.6714187 -0.90442187 -4.4873586 20.71219 -2.4393406 -0.03614068 -14.451842 5.030187 -4.959675 3.8638113 9.791191	Xanthoaphin(1-) is a phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthoaphin.
70789016	-9.270209 22.838383 11.06436 -4.6292577 -2.3115504 -59.07975 6.509647 -0.99709827 32.988525 13.47088 2.1279917 -14.693626 -25.786055 13.743403 13.072568 -6.2914867 16.126886 -25.407286 -69.22166 34.454247 -17.893894 -49.71422 -34.80127 -16.727215 -24.547441 7.65895 11.939836 20.4218 4.047351 -21.611256 8.483947 -10.323923 7.463552 27.95936 47.67999 4.14417 -15.374291 32.035122 6.027176 1.9684685 -32.11722 16.001091 -1.5936537 1.781619 -11.582182 -0.32391873 -2.7976725 22.005693 -7.93439 60.821266 25.051128 -8.581071 29.89066 8.849531 44.473763 1.8819017 -8.444642 33.29751 -10.453832 -8.024137 17.352186 -23.082985 6.3078403 21.137108 -21.180338 0.17899632 18.302227 10.675132 -0.6235295 -20.82238 3.1465852 14.36295 -35.514164 10.967258 -0.835747 -17.390472 -50.266464 32.085567 0.22795206 9.39869 -32.09956 -23.8424 -16.12844 10.705606 19.082191 -11.545928 25.972881 9.478281 27.59981 -7.982238 -3.9736147 -0.8657717 -0.44467697 15.3550005 -6.6968846 -7.3471575 27.312244 6.291317 -3.5201797 -11.978664 30.715916 -3.4583042 -42.370155 -5.5659432 24.75518 8.890505 -8.626026 4.1390944 4.4171877 19.442142 -22.712803 14.736187 6.7817044 -4.5595584 44.110817 -27.994205 -13.340977 18.442219 30.929634 24.414959 24.556585 10.580081 -34.00146 -11.51504 23.252966 -55.768314 48.612183 29.008715 -35.50319 25.84392 1.099104 17.340378 -43.51571 50.206905 64.19466 9.640555 12.115012 -9.384446 54.29207 40.135162 -22.106342 -2.417756 8.690526 16.481438 65.216515 -30.54926 -22.244675 49.559258 -35.07881 5.1795344 20.956102 14.388021 -32.57848 13.523222 4.7147303 16.057514 55.539608 32.070522 59.599346 -14.120355 -56.37801 -0.15796721 -28.758867 -3.0184345 15.852629 -9.454181 81.5962 23.037006 -35.80358 1.5910047 23.14716 32.99847 27.3577 -7.279025 -10.86213 1.6866612 47.48069 43.91793 -12.007873 -8.435588 -29.598858 4.038969 -31.769186 5.366848 5.6299615 -7.0530787 5.5512457 -20.79159 12.796648 -1.0125823 23.45321 17.298906 10.108744 16.038239 4.430228 22.059793 10.221629 4.700103 8.186183 6.026638 -0.7799718 -3.3679776 16.901117 39.525867 15.909954 -3.8863573 -2.371591 -0.3093067 -0.07876678 22.719124 9.7104025 -7.953879 -20.754908 -9.614491 -11.732989 25.760015 -10.166944 -2.2243202 17.710636 -14.7234535 -4.2823873 2.2631018 -6.266676 30.729073 -17.778564 -25.676584 -28.549955 14.565769 8.367237 18.8296 0.31799465 8.390438 4.974789 1.6099278 -2.981999 3.2777653 29.644104 -1.2143594 -43.388676 -22.341492 -5.971692 -1.6836447 -1.673909 -9.117802 25.621695 4.0693135 3.1026406 -20.169348 -10.604718 -4.624522 13.925217 10.988253 -17.15662 18.36209 16.090296 22.947025 2.727723 -41.391724 -17.421312 10.344463 -19.001808 -20.858627 6.9991875 -4.309382 6.2965717 -11.436847 21.30621 17.36462 32.350243 -10.708643 4.0890756 3.2480047 2.6139717 4.5966578 45.334568 41.581493 -7.469859 -20.350504 20.876987 19.665876 -1.6065903 -4.6791487 8.729512 2.483306 30.107738 -26.590912 -17.59361 -8.832467 35.926548 8.449215 21.11198 -23.375074 55.03848 -8.179952 10.827264 -49.83 -9.803961 -11.568859 26.961845 14.747502	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide and an amino heptasaccharide.
72193795	12.5651455 27.055262 8.722405 -17.074932 7.6988 -29.937296 -10.14391 20.98391 -6.719896 21.01579 29.522415 -24.216597 2.0211556 5.434025 5.6086617 -15.460927 6.2188797 9.102328 -44.146915 11.918003 -25.263346 -20.73055 -16.394611 -33.058064 -21.971832 18.050404 5.9805794 31.329641 -16.087288 -21.741926 0.36272436 -10.276081 -2.3005967 21.556309 33.67579 18.134264 -0.8709059 36.41949 -3.4725182 14.624562 -13.170093 -16.365805 -6.2186923 -9.748198 -30.345325 3.4527924 5.4207273 3.4948568 -6.734045 15.497941 33.326134 7.0532136 23.6308 18.020906 23.432285 -16.940699 3.3593636 -1.7626771 -7.4403925 -17.410933 4.7950006 -27.89248 8.756493 31.474838 6.1418004 0.36604524 7.9494333 -0.3099742 10.489311 -8.344176 3.3273149 2.6633954 -24.486158 14.092623 -4.4943604 6.6533175 -19.558039 18.144783 10.730752 8.396987 -17.55452 -10.731542 2.0961518 20.87115 5.9420333 -4.0548677 14.859309 10.208724 32.87706 -19.157492 -0.13858245 7.1013803 17.168257 -1.6766667 -8.838139 -1.5581063 14.022677 -1.3119801 11.28926 13.769255 17.220947 14.189712 -18.081228 -3.0244515 -15.629548 5.8741407 1.5620979 1.4766328 14.944681 33.734978 -25.557508 1.7939548 -26.343061 -7.1030464 15.595766 0.9803785 -10.603827 9.019813 24.05992 26.963589 39.243343 1.0619681 -26.872126 -0.13858975 21.29519 -48.078316 39.04027 34.363148 -5.747176 32.450203 29.495625 -12.9071245 -22.189985 22.263561 34.374874 -5.3186502 14.465734 1.8022162 43.257683 15.847406 -8.955393 -5.321695 7.0879908 23.06265 40.78145 -44.276806 -10.590134 41.46373 -33.592422 2.4265287 16.298664 -0.57954156 -33.846676 5.5065336 -12.053918 9.513772 21.159046 34.233067 42.972065 -12.134142 -27.248474 9.234373 -24.799843 -20.278969 22.93008 -8.756341 30.84433 26.310593 -22.856329 9.477855 9.553666 23.9881 8.774188 -4.1206436 -0.48477784 -5.1822677 41.571255 14.576239 -14.896111 -20.870287 2.4702792 3.1967223 -13.226314 -2.8790658 22.501734 6.1172023 -7.4546967 -4.0360713 12.639205 12.84633 16.53138 30.889652 -0.98890734 -4.3360624 -5.8263707 10.688796 7.086852 5.1449413 6.2285023 1.9788148 -14.424133 -9.929453 15.204824 18.2397 8.173135 -7.5841036 3.7526116 -7.147031 15.483499 10.824069 -4.0885158 4.26636 10.342449 -11.344002 1.1053379 5.679024 -8.400452 0.37971616 24.005844 -7.8674498 -8.5437765 4.4853115 -16.362074 12.63674 -43.61274 -4.531877 -14.589687 -2.3516145 -8.002669 9.38004 2.0578046 15.8515215 -10.245012 -13.986013 5.0837984 1.5554692 34.89699 -6.596272 -11.157937 -8.093985 4.465936 -4.5552406 3.3757849 -11.438696 15.882283 7.4145026 2.8995 -8.081204 -9.92597 15.787296 25.000566 7.851832 4.3763113 3.9959784 1.3476151 1.0704762 17.140549 -27.380426 -17.635212 -11.33863 3.8777764 -15.786422 -5.421162 -10.327485 13.62372 -2.3652973 11.227688 -5.710993 22.756027 -10.24127 -8.488707 1.1220084 13.090865 2.7128167 20.189749 24.010242 -4.7060833 -15.526953 13.47739 -4.677609 -7.294867 -3.294354 -14.855419 -0.027348697 25.891954 1.9063376 2.0037389 -11.71181 17.24285 5.723094 25.08273 4.3615365 22.09821 -7.104216 10.419861 -23.168606 4.0403743 9.57369 9.090957 12.815154	(3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA.
45480558	-5.3331156 25.309885 8.404231 -22.294413 2.6306467 -58.181797 -2.808435 4.151185 12.732235 10.4788885 13.404022 -26.62804 -20.785614 20.489468 12.2190695 -11.886532 9.016051 -10.002157 -77.289024 33.00769 -33.582096 -41.889885 -20.214088 -34.640846 -32.11063 16.900885 4.8194594 36.32587 -8.175554 -25.935228 11.932926 -14.714672 0.9509132 36.48389 53.292343 12.395425 -19.079466 48.483326 -6.007211 15.903754 -28.14955 0.043364823 -11.990246 -8.434958 -24.823463 -16.19802 -3.6069024 12.313858 0.39524922 63.558956 33.802868 -0.8197961 31.156713 10.324073 47.034264 -7.809045 -3.1602972 19.62373 -14.277136 -8.589328 2.917025 -36.22292 7.083611 42.41169 -7.6116033 1.7198156 13.101664 13.317523 7.5232897 -17.130453 -7.4058924 10.592284 -40.357967 23.76616 -6.905316 -14.549655 -48.119587 36.222095 2.5216215 26.488281 -45.933857 -19.208712 -9.911671 23.375647 20.739065 -14.295251 20.228355 7.514881 46.346954 -16.510773 -5.7399354 8.722685 6.0208635 10.28147 -3.4695594 -7.5013943 17.133596 7.2702966 10.309901 3.1377885 32.02456 0.15458198 -37.421146 -6.441572 11.804698 17.83174 -2.41571 -8.886297 1.4698691 32.29689 -29.939959 13.513244 -16.395903 -2.6976018 37.58621 -25.025772 -4.1302786 24.71844 34.1441 30.493328 39.524815 14.725136 -35.687553 -9.456999 29.035412 -80.47438 60.93444 39.112553 -30.266615 27.99373 29.414602 -5.1867404 -43.093246 53.995335 60.61173 5.692747 12.972239 -3.4311388 57.934307 30.020912 -32.493927 -4.1846957 1.9652815 16.36285 70.76932 -49.204926 -23.24815 53.350376 -47.84792 4.843508 28.296776 5.8185515 -35.37895 19.587107 -14.013657 18.090862 52.27385 36.05006 68.7979 -20.364637 -63.70662 7.267653 -28.24038 -16.336952 29.010622 -9.059783 83.67299 40.11022 -40.44404 8.136264 25.989014 47.391045 13.660246 3.0989394 -11.610065 -9.158722 54.03883 43.549664 -41.055614 -40.440086 -13.370713 8.314792 -32.77379 5.270656 19.569517 -1.013338 -7.5586185 -6.565432 20.147856 19.438316 22.14752 33.41239 4.2494326 6.301494 4.2597847 9.185426 8.563618 10.860155 16.879728 6.5312696 -10.707815 -8.867258 20.646574 45.36532 14.3947115 -14.317757 0.8459204 9.74254 5.2654824 23.293995 -2.91991 -11.716104 -9.421243 -26.313568 -12.4890995 22.107038 -20.216276 3.6898034 22.036669 -18.520533 -7.3829865 0.22457035 -10.297915 25.506302 -46.660606 -16.4532 -27.11478 9.122387 -4.548655 25.533262 3.893975 18.040539 -9.154394 -11.086651 0.24519658 6.634799 40.873257 -1.5313643 -38.503105 -9.700433 -6.3006783 -5.4765396 3.6705005 -10.730736 25.999622 7.0051866 8.844201 -22.601336 -16.639103 1.2871753 20.486103 8.862327 -11.393478 21.43821 9.495273 16.022892 16.03531 -45.014675 -17.473465 7.1473703 -18.7552 -20.758303 -5.01926 -8.08735 13.780442 -7.276034 11.496635 4.86714 36.462173 -8.969943 -5.396985 -15.003977 5.7061286 9.043359 44.660927 32.37084 -9.038233 -16.046488 23.235432 6.7647686 -18.86969 -11.688051 -6.9941926 13.620234 40.68152 -11.056039 -6.963815 -8.879401 37.497826 8.664221 27.773035 -11.281788 54.07328 -15.755539 8.366106 -51.239647 -1.7080925 -12.65344 21.925652 20.397148	GPL-26 is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
5460108	0.3144703 5.409175 2.1833544 -3.3713558 -4.147891 -8.042509 -2.141543 1.1471317 -1.2753392 1.6129153 4.4556646 -4.950304 -0.87181026 -0.11028554 -1.418406 -0.47881067 -1.2216614 -0.49485353 -7.2966094 2.818314 -5.2866216 -6.054307 -2.4478223 -4.5134125 -3.1618094 2.2018917 2.5171072 3.5529106 -1.8636318 -4.6229234 -0.7467094 -4.372021 -0.651024 2.7732131 3.499812 4.1203356 -1.5409007 3.2743123 -2.0271094 5.903988 -3.5831082 -0.76831275 -0.5246715 -0.9478449 -2.049747 2.1394827 0.16798489 1.796216 -2.93228 3.189622 4.9896784 1.2582455 0.93410885 1.7622344 3.487648 0.61079687 1.7060642 1.8024098 -1.001631 -0.7904734 -0.50616914 -3.4730976 2.2031808 3.0848289 -1.5568429 0.9286363 3.3878014 0.7047469 -0.7816838 0.7451072 2.059021 4.6639085 -2.8459992 -0.09993979 -3.2377737 -1.347302 -3.094771 -0.01153969 -0.17328784 3.015939 -3.3251932 -4.203812 -0.63178813 1.2252295 1.8301636 -4.033723 1.9723631 3.8333545 3.6955376 1.1053956 -0.2710184 -2.0551364 -0.58817905 2.2008207 0.06691414 3.6281872 1.1389533 0.014504179 -3.1594715 0.45373863 3.5667784 -0.14539395 -3.8773365 -4.2865987 -0.3228644 -3.0996213 -3.718274 2.909687 -0.3861035 1.4638664 -0.91588277 -3.8210099 -1.9995036 0.19537684 3.3990006 -1.2159668 -1.1100553 1.8172313 2.3650377 2.4894302 1.9884853 0.6800537 -4.736592 -1.0029652 0.41806212 -2.3138402 4.1323323 6.6703305 -1.2717652 0.59545267 3.32626 2.0040293 -4.6796966 2.5034914 4.9525046 -0.28378424 -0.15908583 -0.72610015 7.7354636 -0.39126986 -2.0874815 -0.52016455 -0.22862422 4.226284 5.9880457 -6.7647786 -0.73572487 2.189481 0.4461218 0.64904 0.44893935 0.9357486 -5.28977 -0.21650076 2.4336495 1.7266616 5.2550993 2.6778708 3.1527338 -0.6058652 -4.5445313 1.3277384 -0.65761936 -3.8004527 0.6688937 -2.0652008 6.3729086 0.11137664 -2.4410794 1.7145034 -0.9390754 3.983345 1.8892646 -1.271773 -2.0857291 0.10338046 6.68974 6.1055284 -2.1833205 -6.0939226 0.3604939 -0.8970715 -5.329613 2.043951 1.0046692 -0.64654505 -1.1089578 0.48765382 2.7229457 2.2988634 2.9120095 5.2340975 1.8401287 -1.256895 -0.6209491 2.0559173 3.2243545 1.527898 -0.9406525 -1.723974 -1.9879224 1.4190247 2.546156 2.4414928 2.564949 -0.7611402 0.77941996 1.3703396 3.274736 2.0114734 3.1920633 -1.4027479 -0.6354364 0.967891 1.0483396 1.557815 -3.7395737 -0.31613183 3.4091039 -0.6770637 -0.7968272 1.6598887 -0.95462155 2.7245784 -5.6706533 -0.55556536 -1.2726579 2.4008052 -3.6733522 2.9265394 0.72214925 2.8010926 -2.3318243 0.033568546 2.6663835 -3.0470173 1.4924827 -1.4238592 -2.3439233 -1.974418 0.4513838 0.11224096 0.17120995 -0.6868288 4.640417 -0.9442916 -2.2082748 0.65363306 -1.7362738 1.5191634 4.416165 2.0309803 -1.1520498 3.4173405 -0.5024227 -0.8511713 2.0079405 -2.1877375 0.4914296 2.0126882 1.507633 -4.011185 0.26825225 -1.140317 -0.034016192 1.4897422 2.3704321 0.28541216 3.938008 -4.599135 1.0084162 0.04639949 -1.423072 1.9163125 6.355532 4.471159 0.1888272 -3.2791822 -1.153978 -0.0406487 -1.2038599 0.43968853 -0.80690104 0.70060545 5.6265574 -1.1533152 -1.7162482 0.9639079 3.5687954 1.8006321 5.0093646 -0.24280071 5.1447744 -5.1572967 -1.5005931 -5.2977524 -2.0636885 0.75814193 4.969889 2.191712	D-tagaturonate is conjugate base of D-tagaturonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tagaturonic acid.
6712362	5.9484706 6.5938106 -0.4624359 -2.6118095 -5.5513673 -4.0791264 -4.0126357 -1.7511287 3.8531039 6.0797 7.3711805 -5.5216784 -2.8467543 11.595131 1.7443492 -0.051568627 13.758796 -2.4967878 -10.812937 4.924717 -1.7969247 -11.798445 -8.813207 1.5613161 -8.084754 0.9721968 -0.56614184 11.144748 1.5750341 -4.9131346 2.7320917 0.20322464 -0.66320443 6.0421524 11.438499 -2.7440603 -1.7047436 5.7008786 -2.812479 -1.4127274 -7.208107 3.4749153 11.899881 -3.157642 -1.5173225 -2.9589114 0.20568755 -0.50964916 -3.6057928 3.736532 7.172578 -5.1420135 3.6558356 0.7177478 2.526618 10.593879 -3.3280644 8.407954 -1.7721514 -0.37775618 7.650499 -5.9739447 -4.2772026 13.881463 -3.7975376 -2.4584363 3.86731 5.114231 1.7834567 -4.329686 -5.2441697 1.3578501 -6.430632 -0.8143545 5.0369625 -2.987242 -2.750407 11.865888 4.0094914 6.154897 -4.3009944 -2.1657484 -0.16290578 8.901574 1.849469 -6.0809994 4.6749797 -5.161895 10.866162 -4.173582 4.1079636 -0.8317431 -5.10853 1.535234 -4.268805 3.6688836 1.3246915 3.218294 -5.937574 -2.068931 4.3115134 -8.652768 -9.004296 1.6583035 9.048909 5.4467034 -3.8438838 -7.2895565 -4.086022 7.9088216 -6.2229543 4.9635425 6.133763 -1.1832933 9.7572565 -6.1442275 -1.3005208 -2.7895687 7.581072 7.723899 0.65665287 2.8261504 -5.624101 -1.9479724 7.980554 -10.811876 7.74457 3.3889387 -4.2926655 6.6740828 -0.53329355 1.2421908 -10.869972 3.276688 13.2291 3.999926 5.1438937 1.6014167 9.31782 7.734947 -3.4116745 -0.8203521 1.4537158 3.543346 3.151615 -3.9824064 -7.7153254 6.141578 -5.358587 -1.8812232 -3.139505 1.0369583 -7.909988 4.202308 4.6782465 -0.14977638 6.072705 4.766715 5.939353 -5.4150624 -4.900822 1.9537059 -4.7188873 -2.6342177 -8.879965 -0.8910351 13.957155 2.5482872 -6.654798 -4.8231573 -0.2963443 5.9036407 1.9185148 -1.9678161 -3.7510302 -2.5533993 -0.23006275 4.588741 -0.95523834 4.15709 -5.245386 3.1130621 -8.552526 -0.13992843 4.039559 -1.0534047 -5.6894026 0.65911883 3.2195635 0.3591573 7.8477144 4.101887 2.9692328 -4.290925 3.7301397 1.9632866 7.715028 -1.9508866 2.8198504 4.379896 3.56765 0.96418333 3.2483096 8.160113 4.3231716 1.9170471 5.463013 -1.8244103 3.589691 6.057789 2.3984306 0.026770964 -5.176978 -7.571766 2.7765522 2.5462375 0.14966235 -2.1919477 1.3799224 3.1755075 4.770165 -6.43703 -2.477394 1.1449293 -0.89387846 -8.381916 -3.8700354 -0.45204332 1.9034729 5.357018 -0.50453997 0.14339155 5.480716 -0.9158944 -0.09416389 2.067896 2.5732934 0.8534206 -3.8999991 -9.043763 -4.739778 -2.6395376 -7.6194973 1.8416247 -4.2005496 -3.3083503 -1.0276959 3.3333364 -4.213085 -6.1949167 2.53006 1.9098 -3.6593854 4.6186485 1.8545268 8.875392 4.492534 -4.7902527 0.96136045 0.6377443 -9.351355 -0.1310901 -3.9821756 -0.41935968 -4.6622386 -5.5145187 2.947755 -1.0229012 4.967593 -2.3961902 0.08935335 -1.7803152 -4.182264 8.5011425 6.861221 0.2538078 -1.1151623 3.739157 -2.4694438 -4.650425 -10.633441 -5.6054974 -1.6615593 2.5950015 -0.82809734 -7.3103557 -12.330867 -1.0418613 9.144294 4.284028 2.9660885 -4.3045344 15.577874 4.515024 -2.9103105 -12.353125 3.5359159 -4.5768523 2.7537417 8.030196	Megathyrin A is a cyclic terpene ketone that is ent-7alpha,20-epoxy-kaur-16-en-15-one substituted with hydroxy groups at positions 1, 7 and 14 (the 1alpha,7beta,14beta stereoisomer). Isolated from the leaves of Isodon megathyrsus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a lactol, a bridged compound and a cyclic terpene ketone. It derives from a hydride of an ent-kaurene.
70679081	5.4812484 10.1697035 3.751081 -16.42284 7.793076 -13.843103 -4.5460415 13.469129 -10.988857 6.6808767 14.267966 -21.61124 1.0088135 -1.356349 -3.1818256 -10.137121 -7.4777255 8.91654 -24.398554 0.6556345 -15.9756365 -13.198236 -3.2773974 -27.377506 -9.39495 19.170046 1.0744588 20.219301 -13.221982 -15.51179 2.5635753 -12.261122 -3.5467951 13.77823 17.046564 14.988414 -11.751149 32.93988 -7.679489 15.70722 -7.268123 -19.640232 -4.2266374 -6.1566763 -24.886816 0.49768984 -1.9532794 5.7528596 -0.88825905 12.731987 18.375843 5.4386253 14.8181095 9.78954 14.721667 -16.895514 5.454829 -1.8377714 -1.5959327 -9.904584 -3.2754352 -25.639269 8.45686 27.686317 11.450869 2.7162642 1.1049995 -3.1739264 5.871224 -5.9045467 -1.8248336 -0.10313985 -12.877234 13.646557 -4.778597 2.650872 -7.3479676 11.5314245 3.2237792 7.2407756 -15.710962 -4.11095 -0.085302204 14.386319 4.4265943 -3.7207415 12.263762 8.69587 29.239017 -10.098981 1.3243344 12.151541 12.872924 -3.9090393 -0.30975914 2.5440123 5.55346 0.9368449 10.545694 18.825493 13.370407 12.223253 -9.807417 -2.1074514 -19.790598 7.618543 1.3765582 2.361143 9.296738 22.870829 -14.42311 8.061261 -20.755194 -2.9271712 8.071084 1.0685353 -3.6521273 8.507743 12.934795 21.564386 26.485748 9.26458 -20.566603 1.4727248 7.8433533 -36.869232 20.503466 28.5909 2.2263608 14.928264 26.537209 -14.763281 -11.094851 10.298054 15.101932 -5.1754146 10.479362 5.680419 33.146694 -2.6222568 -15.733904 2.5884943 1.6297282 12.244796 27.689684 -33.984188 -8.216664 26.155409 -19.579361 2.2553358 9.110133 -0.9597609 -20.34607 7.3884597 -11.650995 8.927842 11.8395405 24.745932 33.252228 -2.0251396 -19.644009 7.330303 -15.81412 -18.229166 18.30251 1.4310466 13.974587 20.387428 -10.081359 16.336504 10.944177 24.417814 -1.6616625 1.4303255 -6.597473 -3.9656289 35.451702 14.318029 -27.79954 -33.11834 3.0775113 4.2188125 -11.6377325 -0.29894757 17.040047 10.510728 -6.0247326 3.3586996 11.490012 21.377743 9.871534 30.342058 -7.1121454 -4.679602 -1.2466873 1.9122831 0.4089037 16.108685 9.588182 2.7334504 -16.425331 -2.506448 8.451871 8.157559 7.338023 -14.6979885 1.5835826 0.5715173 3.2295272 2.7873583 -7.0944633 -4.8178945 7.403558 -17.244347 -3.9999018 1.7515912 -15.376426 1.5872753 21.468048 -7.9542146 -8.007209 11.14221 -10.678523 7.6529984 -38.76964 0.4771242 -12.098923 0.6052881 -13.830788 18.140326 1.3706489 7.04009 -14.281009 -10.573339 5.772725 -1.3548317 24.147024 0.7918288 -10.654132 2.3521457 -2.2054565 -5.1005397 9.095846 -8.306619 12.149175 8.073284 3.4389365 -5.866511 -7.536752 15.251931 11.568298 1.84085 0.8025819 6.7396812 1.3912011 -5.7545857 11.6978445 -16.342356 -14.681156 -8.357599 6.354217 -12.324671 -1.8012359 -10.3184595 16.699183 0.30890644 2.542787 -13.759536 17.689816 -8.508151 -11.143146 -8.042181 3.6363816 3.3928702 7.899907 24.247347 -7.792138 -11.4871025 14.548925 -9.548907 -8.865384 -4.402851 -8.54141 -3.077838 21.73397 6.9393516 3.4371226 -0.21255048 14.103712 10.342046 20.935953 7.0519934 14.807596 -6.0741963 8.109864 -19.445286 5.237877 4.063051 10.8085 13.090649	N-heptacosanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 27 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
443508	5.29881 13.190168 -2.8572643 0.6991943 -0.32321814 -13.860777 1.52141 8.6187315 11.63569 3.6771889 5.167801 -7.1764607 -3.0697315 16.454266 1.8727635 -1.531159 8.467286 -0.53523445 -24.146942 12.352566 -8.462155 -13.679082 -11.248425 -2.8810506 -10.095376 -0.3833829 -0.82965744 11.544893 -1.5941472 -8.281774 0.47972155 0.8229864 3.9236584 9.182488 15.723809 2.4291568 1.3889983 7.8001246 -4.6700377 -4.577059 -5.852472 7.0073557 0.39552644 -6.472869 -7.4053226 0.25923252 3.9614816 0.94625473 2.1895235 5.8617034 11.292388 -6.760469 6.600321 5.1916294 9.435627 -3.7616975 -4.3707995 -1.9501706 -9.083973 -2.9092963 3.003912 -1.8987741 3.2923021 10.50291 -5.859888 -0.12582311 2.4070306 7.312635 4.908464 -2.9891613 1.283975 4.3911133 -12.685274 4.3569374 1.1495278 -2.6395233 -14.13148 10.714951 5.6854515 5.8385134 -6.1960654 -7.9324436 2.4112597 4.1657596 -2.6586566 -3.2253537 11.123321 1.2163699 10.267689 -8.772509 -2.7883923 0.8575684 2.524679 1.6986773 -6.8515897 2.5274813 9.178529 -1.1842341 4.214965 -3.103879 4.5594463 -1.3477063 -13.534691 -1.6988834 8.329736 0.47483116 1.3120298 -5.0041986 0.35016155 10.4237 -10.032284 -1.5201963 0.57106125 -1.2699139 12.882684 -4.8541594 -0.41971108 -1.1441879 9.94022 5.6964507 8.917474 0.8227924 -18.213108 -3.3335903 8.593141 -15.725581 17.618877 6.461569 -4.1864295 11.175823 5.6835036 3.3154354 -16.308163 12.741311 21.848354 1.9237015 12.85683 2.0943944 11.766348 16.854609 0.2526072 -3.2197978 -2.2161887 6.3852477 18.040134 -4.725013 -4.8752437 17.846828 -12.615959 0.6023642 9.939203 3.7934844 -21.094128 -0.6570917 -2.6094468 2.9078271 16.426947 10.716346 9.828828 -7.912757 -10.183918 0.47362876 -19.206373 -1.0077947 2.419597 -8.136661 22.119427 8.008996 -11.813187 -5.0355616 6.3484993 7.7352386 9.174266 -4.47014 -2.406605 -4.0767846 13.669284 8.32729 5.5077767 7.08991 -5.0806694 1.5018117 -5.9497185 -0.563506 5.1390224 -4.9160495 0.5808377 -3.1175282 1.5006359 -4.164451 7.0253744 6.9334373 2.9260018 -1.2475153 -2.5706978 6.6855364 1.9288263 -4.619584 -5.00166 2.8193736 -2.9214027 -6.44186 6.6427207 10.698708 7.5627146 5.3850265 0.451478 -5.2347 4.8794975 8.69372 5.8592386 1.7439692 -4.5644765 3.4742756 -2.429426 5.4561286 1.6709669 4.6726418 2.7058475 -4.4482327 -5.0117774 -10.225954 -3.4161644 4.297344 -6.33019 -10.778609 -5.89618 -3.0097919 2.6069036 -4.515662 1.8321803 5.5224333 2.329582 2.2427614 -5.394285 -1.1839681 9.188744 -1.6543397 -4.530035 -6.0715957 -0.32086307 -6.4332957 -5.4881606 -1.6335663 6.625513 -2.1278875 2.1326787 -3.0158184 -0.991122 -3.8207276 5.914882 4.837845 0.30692983 2.5003812 1.5331002 7.901111 0.60679704 -14.046644 -3.4683537 1.5430492 -5.4529395 -2.5543218 -5.06042 0.575543 -1.2381102 -3.6733806 3.4089165 -0.93222815 2.6331072 -0.24750268 3.3040483 2.198665 3.601917 -5.639472 12.5342045 5.6942415 2.0438895 -8.374112 1.1441231 1.8077276 0.1631195 -8.20759 -4.753473 3.1965437 4.4669785 -12.412374 -4.551003 -4.684554 8.262977 0.2966921 -1.9475965 -8.228319 15.524136 -4.7742434 -0.26635963 -10.826919 -3.7561631 0.34129494 1.4359223 6.487347	DTDP-4-dehydro-2,6-dideoxy-D-glucose is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
23682807	8.585817 5.9756875 -0.028642327 -5.7273755 -12.958123 -9.521073 -5.906479 -0.84143 -0.7794349 12.720366 16.8034 -6.48107 3.6169984 12.280282 5.1296663 -4.6957045 18.021727 -1.908022 -16.66261 6.3014045 -3.9250028 -14.151892 -6.413043 -5.556931 -13.888123 -0.6369146 5.2915263 24.206608 -3.8871717 -9.368653 0.07559386 -0.32415563 -1.2596905 10.714566 17.315363 4.895997 1.8357459 3.7096257 -1.1730108 2.7602785 -1.5492702 5.6712565 10.725025 -7.4500656 -2.9216194 -0.58728945 3.3675828 -2.4981155 -2.6251845 4.111879 12.153025 -4.4199214 6.305984 4.7898235 4.084961 10.361809 -2.896085 4.7050223 -1.3271972 -4.5189776 8.925868 -7.897447 -3.0354211 16.011915 -6.4088097 -0.6276319 7.4524508 3.8296323 6.9406133 -7.0051665 -0.3076983 5.933847 -15.324977 -0.6480164 1.104392 -3.320235 -10.981964 12.80634 6.2719126 7.5821357 -7.3563414 -2.2480946 -1.2190434 12.417083 4.6651344 -7.592569 -1.7222686 -5.665366 14.372119 -4.381196 2.7026381 -2.2937543 -0.31264317 5.8710465 -2.9108524 7.259638 3.3225172 3.9891553 -4.5586815 -3.0540004 5.7110815 -11.695648 -6.698239 -1.767178 1.8441299 6.370086 -9.3528385 -9.1425085 -0.252722 12.43235 -9.807257 1.4677056 -7.1545477 -6.4016566 6.2197657 -4.578284 -3.0234122 2.8738008 7.387957 11.715805 6.278723 1.2133772 3.4034517 -2.7347817 9.531403 -18.704655 14.940951 9.373425 -4.8647695 12.050564 4.095312 -1.0093488 -15.124282 5.274003 10.8807125 2.5408096 2.507489 4.3894544 17.299255 11.41525 -7.6210213 -1.4580802 -0.11118248 8.713134 8.501661 -19.620762 -9.722305 8.1549 -4.9510922 -1.97571 -7.520798 -3.1679497 -13.952977 6.575011 7.3628507 -2.4028308 1.8960916 7.907265 12.447924 -7.301617 -10.898858 7.854868 -3.5190656 -7.907681 -8.482542 -0.32052144 13.501608 11.729526 -11.6768875 -2.819297 2.819673 15.772331 -0.81496847 5.149631 -3.978943 -4.413984 6.557803 12.791182 -3.3318145 -0.37193245 1.6997819 0.89915 -13.490921 0.8642045 2.7878137 -1.2094202 -11.81212 2.9222765 1.3385359 2.8869824 8.826019 9.686218 8.166894 -7.7984967 8.218198 5.404756 13.698179 -4.5002303 4.2414956 5.2383857 1.9504613 2.314625 5.2891917 9.523148 -0.09444761 3.0544353 6.566554 -3.0508943 7.921352 3.2533536 0.98806417 0.6998396 -2.4754915 -7.6328435 6.9678054 2.1947813 -0.571132 -4.524003 4.9280224 6.4921646 6.5426373 -0.5145741 -8.006601 2.1609747 -6.700403 -4.3298826 -3.374088 5.110009 0.63590056 8.52161 3.234319 6.392827 2.6245868 -4.8185873 2.7759078 0.3833934 3.0038195 -4.281663 -7.13106 -14.270267 -3.7923117 2.3031344 -4.136334 -2.4789515 -4.044344 1.7448771 -2.525609 5.3846436 -7.5108476 -2.0766327 3.7282476 5.938105 -0.69782835 2.2245564 -0.916219 4.214499 5.9566016 -4.1456895 1.8305919 -0.29964265 -5.575619 -0.5875595 -7.4924846 -3.0310216 -6.382414 -0.07072377 6.333712 1.5412979 8.641355 -3.8842256 -0.8403112 -4.9136777 0.15130095 14.229695 4.9412465 0.35220882 -1.9948969 4.880893 -0.59071374 -5.5187855 -18.142776 2.4978244 -6.6901703 2.1365986 2.919961 -4.0125146 -9.134244 -1.3282546 12.581881 8.546714 11.537048 0.14868246 15.086078 -0.9480929 -6.200713 -15.838633 -0.402211 1.0843267 5.6050553 6.724552	Sodium globostellatate B is an organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate B(1-).
90659851	1.5223434 19.738564 9.2641945 -17.032799 0.6004604 -34.53478 -4.3331428 8.868963 1.6472499 11.307532 13.182724 -20.519766 -8.852072 0.5760758 2.372138 -8.187902 4.778793 0.48400176 -46.82213 14.328853 -18.509165 -29.04759 -14.471302 -31.041536 -14.868095 18.658392 7.751849 23.540876 -9.228274 -19.060404 7.099651 -15.498017 -0.16233236 23.288183 33.083336 13.652461 -16.02125 37.958317 -4.22685 13.816832 -18.267464 -11.20929 -0.21443859 -3.1551774 -22.5897 -0.32941353 -6.522665 16.332808 -6.7041044 37.285362 24.013378 4.4355006 23.036507 13.390507 25.390417 -10.44343 0.8973278 14.667997 -2.5141187 -10.285581 4.370418 -30.667622 6.2534785 33.997726 2.3977005 -0.65329564 7.873593 1.3770511 4.836969 -13.128735 0.30173856 2.8634846 -22.697695 14.142729 -4.4404907 -4.8747807 -21.471275 24.060818 2.655239 7.9623117 -26.164995 -13.483795 -3.987678 18.522963 12.601561 -7.0274925 16.701769 9.741867 34.34507 -13.327372 4.8216867 9.627845 9.143214 2.963279 -0.26583296 -1.6703361 12.27866 3.0020428 5.3024817 9.222517 23.440962 6.755029 -26.61757 -4.990874 -3.51749 12.501691 -2.561186 7.8719645 7.5872583 24.498365 -18.44841 14.310915 -11.956287 -6.149902 22.38409 -14.173598 -11.683232 16.187872 24.796679 27.872528 30.694767 12.639489 -27.360497 -4.9053464 18.63617 -49.203293 31.672628 33.714104 -13.522106 21.824509 20.591415 -4.0165253 -26.291588 27.789967 40.340637 -3.2252603 12.266645 0.8215126 48.21134 14.464389 -21.621914 1.0909132 6.3866634 16.76995 47.023396 -41.72361 -19.294798 40.082695 -29.122719 3.9641616 13.114307 6.3006496 -26.347366 11.586907 -6.9571514 13.256091 33.52058 33.19047 50.92426 -8.043669 -40.416607 3.5295236 -21.64541 -15.249731 20.20348 -0.8122755 45.659702 24.443924 -22.672207 14.489779 15.620306 30.721611 8.60908 -3.774317 -10.673711 0.4323867 47.34568 29.617369 -29.100714 -28.66863 -10.65828 3.6357162 -23.73017 7.3501577 16.76197 7.087124 -1.0734626 -7.4301214 16.952717 16.978138 15.343295 30.97895 -1.1017041 3.330425 2.066222 13.034848 8.190601 15.03174 14.529429 4.193792 -10.419305 -0.77463037 13.859336 22.226452 11.290217 -16.356604 0.93821466 -1.1371933 1.4477247 9.805385 -1.4066565 -4.7294006 1.0630847 -20.60341 -3.3266375 9.598879 -17.126732 -4.8295355 23.699003 -13.178538 -7.414675 12.055196 -11.12399 22.315666 -42.064384 -6.1637 -21.826197 7.8692484 -9.88618 23.664812 0.9525828 7.0738964 -8.112866 -7.638105 2.2629101 -0.7829808 31.697332 1.7287761 -28.313093 -9.727328 -3.5826452 -7.46498 5.468933 -8.68959 19.1209 8.478946 3.2516196 -13.256712 -12.558667 13.807526 18.400915 3.2466998 -8.884341 13.205749 10.246612 1.5697713 13.819639 -29.401205 -20.147087 -3.274487 -4.5002646 -19.538694 1.4789115 -8.964792 13.048759 -5.4558535 12.447933 -4.996357 28.767427 -12.138348 -7.3704276 -5.2256083 -0.5359652 6.1228642 21.524584 39.3618 -10.909218 -14.830725 21.117046 0.2128398 -10.009307 -1.6860453 -1.5774356 -1.6041006 30.47919 -2.1801872 -6.390733 -3.665119 27.691896 14.164752 24.5281 -6.51155 36.35325 -5.7522345 9.501884 -34.804962 5.1793437 -5.943529 19.870401 15.569534	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0) is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has a role as a mouse metabolite. It derives from a henicosanoic acid.
6946311	0.21903881 1.8000791 -1.0122983 -2.8561156 -1.987358 -2.7474184 -2.3576334 2.780056 0.005479902 1.4499352 3.3381333 -3.994933 0.9398765 4.283826 2.0217934 -1.3825271 1.8092076 -0.9107459 -3.6759815 1.7135866 -2.1801467 -2.955714 0.22548085 -3.1016757 0.81743884 0.3962136 0.21886075 3.8181906 -2.2861018 -3.8815866 -0.6016546 -1.8339944 1.4662589 3.4946022 -0.35853538 3.1881104 0.84871596 1.5659286 0.0644138 1.1133722 -1.5463592 1.6549317 1.2528569 -3.8805058 0.45035985 -0.5426645 3.9552248 -2.301106 0.32339075 2.9463618 3.97572 -2.0646846 2.0564766 2.6434186 1.1049261 -0.18122925 -1.7321502 -2.8372986 -1.7781165 0.5746378 0.15702048 -1.1700875 -1.1347052 0.19229728 -1.1166531 0.27406394 0.38243145 1.0034395 -0.4956727 0.83065176 2.2741783 0.8530469 -1.9090099 -1.8492306 -2.767544 -1.0779886 -3.1250582 1.610738 3.8726563 3.6127405 1.3954968 -1.9429076 0.6499136 -0.36544436 -0.1177554 -0.19959849 -0.42814136 -0.112291634 2.7664356 -0.8433695 -2.61859 -1.1650809 -0.51709604 0.81857103 0.5536003 1.3831073 2.3620164 0.9663123 -3.360555 -0.042277798 -0.9560585 -4.629788 -2.5049992 -0.06036786 0.41717786 -0.46393347 -0.4447328 -3.9041016 0.9302199 0.4941502 -0.8206338 -0.5809459 -1.5520047 -1.3891346 2.7129867 -1.2220565 2.7546623 -0.32655776 0.245893 2.9010541 1.8519707 -1.6632954 -0.8015089 -1.8280163 2.745395 -2.944364 3.6372662 1.685298 0.119459525 0.72009236 2.7952075 1.1164331 -4.7764034 0.19842684 2.9181793 2.2139263 -0.30055523 -0.86341655 2.9551811 4.196592 -2.131327 -1.05781 -2.8161528 0.490624 4.3204184 -4.448735 -0.5904434 0.62102544 -2.4752216 1.129313 2.1818702 -1.8667198 -6.658591 0.15173103 0.66418564 -0.5284813 2.1490474 0.21254796 0.4788525 -3.5529418 -1.5726808 -0.21647307 -1.5388582 -1.50876 2.8665707 -2.7111309 3.1628501 2.459928 -2.237114 -0.47633323 0.33965844 -0.48709178 2.5856156 0.50357366 0.7113675 -1.764625 1.7097212 3.0735264 0.16839981 -0.028754927 3.543084 1.2482375 -2.7513602 -0.7675341 0.25543478 -1.1532543 -4.3330626 2.8062363 -0.54040045 1.7590708 3.4185395 0.25796142 -0.7298729 0.23079908 -3.1450872 -2.072841 0.35160813 -0.8499942 -0.6652892 -1.3768094 -0.90785426 -3.0278559 0.24100566 2.1540694 -2.2412295 0.8179085 1.2516212 -1.4623649 2.919411 2.8582902 -0.8507469 3.3627002 0.52035785 0.711946 2.275926 -0.08152733 -1.3683007 1.7778437 0.51001793 -1.1474005 1.272124 -2.9299855 -4.883949 -0.52370703 -3.6179316 -0.5230105 3.9501843 -1.6503514 0.12463684 -2.9703186 1.8653518 6.217794 0.6153999 -2.9418685 -0.096340254 0.35477296 -0.678026 -0.19560495 1.5260096 -0.1459837 1.020002 -1.3296812 -2.1320405 0.49115744 -1.0182194 -2.2243125 3.0038335 1.8803003 -2.3787627 0.0018538237 1.0270042 3.628579 2.1433568 -0.648485 -2.3244426 0.29447788 1.4576083 -0.2877907 1.070205 -4.2209964 0.5882663 -1.1807135 -2.51058 1.80001 -4.38714 1.1420038 -1.1032407 0.18894628 -0.15747944 2.007875 0.7012398 -0.9712817 1.6368692 5.045295 3.7440479 -3.8990972 2.7876263 3.3638005 0.17935045 -0.10792097 -3.7368753 -2.3142862 -1.9247566 2.6324482 2.4751763 -2.4171445 1.6500919 0.18480684 2.077742 -0.11822379 2.2625992 1.078193 2.966238 -2.2199106 -0.026386015 -3.6563308 0.3340186 0.6987489 0.44047904 2.6650214	3,5-dimethylbenzoate is a dimethylbenzoate in which the two methyl groups are located at positions 3 and 5. It derives from a benzoate. It is a conjugate base of a 3,5-dimethylbenzoic acid.
49852397	-3.0952606 4.461036 -4.4256196 -2.6216018 2.877311 -6.5307717 -7.578955 3.7117405 -4.18151 5.0330453 6.4008403 -6.616163 0.6997271 4.5834703 4.960919 -2.8944838 -0.07243766 -0.08302648 -9.865279 4.135182 -6.9220276 -0.7855484 -1.0112467 -3.9114316 -0.93831575 -1.62219 -0.8611164 4.5445857 -4.3416886 -5.0833993 -1.8801907 0.6557079 1.6340338 4.654039 -0.9867269 4.9287705 2.0204477 2.8847392 1.5584605 -0.5151887 -1.4818103 2.0636806 0.7258138 0.6738345 -4.407165 -3.0813382 8.233896 -5.133237 -3.4735754 3.656669 5.4015994 2.2091286 4.8576865 3.2653987 -0.17556411 0.40320575 -4.333558 -1.7304897 -5.0830946 -1.3752778 2.7901845 -0.41647303 1.0209697 -0.5253606 -4.5007844 2.2049367 0.25714076 1.1698827 -1.180404 3.6867166 1.4300231 0.015181631 -3.3280017 0.75163287 -3.2819414 -0.072505444 -5.5008316 4.1243954 6.818213 8.053543 2.1654656 -3.5371377 1.4598355 2.4017625 -3.5514877 -0.4730788 -0.23362288 -0.18140925 6.070397 -1.373317 -2.360538 -5.791877 -2.509257 2.0207038 0.13155119 1.1459376 2.845644 -2.5998027 -4.743992 1.4128587 -5.3562717 -0.786279 -5.691498 -1.0534654 4.1454024 -0.58856565 -0.24881235 -3.8393056 1.117368 3.4446673 -7.838601 -1.8821144 -3.4192872 -3.9929774 4.394157 -1.9491801 4.206479 3.0907056 -0.20735134 6.826811 2.939252 -3.3362317 -5.819109 -4.18427 8.3172455 -2.390182 7.95156 2.9135976 1.2421998 3.141832 5.0199413 0.09241315 -4.5066094 3.6686718 3.9533877 -0.12450364 -0.7209053 -7.514139 1.8553164 4.8747983 -1.8663628 -0.90243495 0.6536927 2.7826452 8.707234 -4.5228972 -3.6453936 3.2868657 -7.308266 -0.5417039 9.401366 -5.570678 -5.596763 -0.060829654 -0.77964944 -2.2925415 2.5210447 -0.7245387 1.7237706 -4.90297 0.6065625 -1.387938 -7.194911 0.7653257 5.0248513 -3.958877 8.107521 2.4672275 -2.8836846 -4.309023 1.2676369 -3.5143282 6.719845 -1.1850272 3.084172 -2.45881 4.641924 -0.22420713 -3.9636562 -0.8759116 5.2490196 2.0443487 -1.8217595 -1.1484098 3.9518173 3.2055984 -4.5074387 2.9294634 -1.3750696 -1.3638791 9.970136 -0.98823017 0.6079695 -1.3713698 -4.2596574 -3.149058 1.756536 -0.68781334 -0.12017825 -3.0570316 0.14720798 -11.531966 3.0650432 5.038646 0.70569265 4.5223174 0.53870165 -1.1655468 8.365087 4.6867394 -3.1728346 8.028893 3.6259344 5.4069114 4.124762 3.9761946 -1.3705229 2.6900496 -3.3627706 -2.3448787 0.2215783 -11.049569 -6.862586 -1.9948955 -4.640826 0.13647205 7.2695847 -2.9467201 3.7015245 -2.2320561 -1.4961402 8.966434 1.4586896 -1.9193215 -1.5209692 3.1702383 -1.6052375 0.15184358 1.1640867 -0.4500977 1.0858388 -5.795163 -3.3343642 -0.30470794 -1.5593282 -1.4469967 6.944531 -1.9514074 -3.6466923 1.4188801 1.232253 4.7441363 6.1841984 -1.1379212 -6.4704556 0.4512817 2.8406088 -3.6719337 0.121447794 -4.24745 0.34440774 -2.5094497 -3.3516917 4.96712 -4.6636424 -1.9142971 -2.8345985 3.6081483 0.37204954 5.361492 0.9749672 -0.99332255 2.64376 7.8517756 10.433294 -6.0858088 3.4917839 3.478704 2.1979346 -0.05154766 -5.9655714 -6.8269067 -2.0935636 6.501655 6.3437037 -4.1095624 5.9093146 -1.656877 3.4082649 -1.8082745 4.6485677 -0.44142517 4.2703023 -2.890068 1.2162254 -2.3728535 0.5705838 3.859025 2.0759726 1.725966	Nitrososulfadiazine is a pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a sulfonamide, a member of pyrimidines and a nitroso compound. It derives from a sulfanilamide.
440032	-2.8953407 8.1276865 -0.43712366 -2.0852716 -0.07928747 -13.562986 -4.4974127 1.7705679 3.3151891 1.8668752 3.6182227 -6.9852815 -3.579719 9.899161 4.9226685 -3.1629145 4.616476 -0.4047221 -17.031805 7.030461 -4.3637733 -7.4740853 -3.3531213 -6.484283 -2.7138321 -0.3747213 -1.1309005 7.5300407 -0.46333164 -6.03553 -0.6399665 0.0637917 3.7182903 4.852631 7.3621197 4.0249796 -1.2114661 4.339517 1.508793 -1.0825593 -5.349873 2.5376732 0.46294564 -4.8052497 -1.477777 -2.8000448 5.8185754 -0.5087948 -0.3717248 9.625184 8.510729 -1.0347382 5.5330763 3.5894861 2.6230898 0.20603259 -4.902065 -1.8525304 -4.417691 -0.5217506 -0.90868324 -1.3807069 -2.6515045 2.2265434 -4.570403 1.614852 0.9240632 3.9640431 -3.9290583 1.6162155 1.4870136 3.7900822 -3.400976 1.819104 -0.36207402 -5.4489183 -10.837757 11.809008 6.0506287 8.923028 -1.6989594 -6.326845 -0.38012218 1.893585 -0.06002015 -1.1438379 4.8438687 -3.0648937 9.014976 -4.65594 -1.2166327 -6.1470375 -1.6363844 1.4941809 0.4853633 -0.86893475 3.888506 1.5454664 -4.494713 -1.0240105 0.049033593 -4.308014 -10.444201 -2.0551841 9.290533 2.4311728 -0.011235535 -2.595936 2.0457432 1.494844 -4.826638 -1.8804262 -0.77950025 -2.9674156 11.898244 -6.2787247 0.3875996 1.6302918 6.000081 7.4775653 6.5481443 0.3425632 -10.107906 -2.4242048 9.530155 -12.480087 10.16653 6.661418 -5.524922 3.837169 3.6602263 2.033011 -10.466965 5.8141327 15.953493 6.3113236 1.1195704 -5.6929703 5.6659374 11.803834 -6.312442 -0.47199076 -0.3035822 4.860578 16.565313 -6.4679055 -5.938865 6.070755 -9.666731 2.432327 13.410243 -3.5989776 -15.692609 3.8965054 -1.3144474 2.5377839 10.671282 3.1079516 5.9072857 -8.939784 -6.761769 1.2817112 -7.205483 -1.4210515 7.3884935 -3.1839206 19.56449 5.5189605 -5.335947 -3.8299525 2.3005774 2.7669904 7.9762764 -3.35976 1.0195532 -2.397194 8.313202 3.9199567 -4.6405754 2.1623328 0.90731525 -0.08386332 -9.404395 -2.8562562 2.4593217 -2.2184298 -4.7907023 1.046765 -0.7610511 -1.9180119 6.166603 1.1575501 1.6920946 0.9833677 -6.2338343 0.40569955 4.1657352 -1.1693354 -0.36179438 0.6565206 1.930309 -9.303663 3.6713119 7.67608 3.8727913 2.0625536 -2.0372725 -3.511121 5.0830574 4.0088234 0.98702663 7.491542 -1.7550861 1.178714 1.9923339 3.6484094 -1.7367271 3.4490383 1.9663552 -5.619047 0.8945369 -8.493494 -3.5531893 1.5185163 -6.7656174 -4.50729 2.9019024 -2.1633325 4.5296707 -3.2735188 2.771069 8.768155 4.8267527 -1.3516438 -3.5199654 -0.88641244 2.4184692 -0.21810542 -3.2364068 -4.0701413 -3.366915 -8.261983 -6.0089817 -0.06371565 3.282721 -3.0600002 4.432639 -3.7209427 -4.3175745 0.11517356 3.6429007 6.582998 0.9987503 -0.027788833 1.1253517 3.2693295 3.1640923 -9.520242 -1.5538188 -4.237678 -4.0543146 -6.6168833 -4.4699965 3.3290286 -3.7189908 -2.979096 3.0711534 2.9654567 3.337132 2.8773627 2.5096836 -0.6969089 1.0118951 8.704138 14.77919 4.6142783 3.3209367 0.54158205 3.38338 0.27261758 -7.1145973 -9.072831 -4.165331 6.388323 7.813044 -6.7297773 0.4102401 -2.6849043 10.764702 2.275679 0.8292292 -0.2308389 12.872343 -2.6343548 4.2236223 -9.258955 2.3651595 -1.3587936 4.019007 7.510872	Glucosyloxyanthraquinone is a monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1. It is an anthraquinone, a beta-D-glucoside and a monosaccharide derivative.
443266	3.0324855 16.024239 -0.2672814 1.4910779 1.944574 -19.424736 5.4322815 7.009169 8.633689 5.3816376 5.421665 -5.5679197 -6.202785 10.355551 2.1631904 -0.08309555 5.817858 -2.3695924 -21.117203 14.942141 -10.377332 -13.140662 -13.74493 -2.5800936 -11.902432 1.8107919 0.7486239 7.0221543 -0.56109893 -2.249001 -0.8195693 3.214681 3.250196 6.8542013 15.295475 1.7051628 2.2364335 8.681132 -1.3341043 -3.4366481 -9.8991785 5.2289953 -6.31256 -5.343022 -10.256194 1.6748271 3.3899744 0.4014542 -2.0750585 7.438911 11.806718 -2.2201076 7.905427 3.6148052 14.408574 -2.1963627 -2.8263736 3.6744611 -9.670333 -7.6379194 5.6744165 -7.934579 7.025447 14.148163 -3.981758 3.189813 0.73701775 2.2258384 4.111458 -1.2802032 0.07492084 6.164965 -14.344348 6.988297 2.9412963 0.38146177 -14.750603 8.924889 0.39875215 3.2775218 -2.8743217 -6.8300486 -2.9490433 -0.20076275 -2.2969618 -1.0199482 12.090843 2.7407353 9.576985 -3.784714 -2.647415 -2.467596 2.595398 -0.19724216 -4.634151 -0.9239321 14.423293 -3.1876836 6.1453457 -2.089571 11.418553 5.542589 -12.843993 -3.9329484 2.3362112 -3.1540892 1.1276026 0.7078264 6.1654615 7.56625 -10.47153 -1.1919136 -0.06466008 1.5982709 10.303634 -4.8300576 -2.4521708 0.024141237 7.7980556 5.014211 8.781576 2.8180313 -20.512732 0.99575907 3.6858563 -10.670443 13.833014 9.283565 -7.3455834 9.728665 4.0394526 5.609356 -10.768499 12.580012 20.138767 0.98426634 12.766091 -3.0947142 13.998046 10.916008 -1.2435422 0.9461212 -0.25163925 4.9869967 18.176064 -9.689344 -4.8293233 16.394539 -12.442891 4.4678693 13.521785 2.9143894 -15.134281 -0.892185 -2.0672784 7.9227133 18.251509 12.124294 16.025787 -6.0844736 -9.77577 3.1273766 -15.119636 0.8869914 3.154644 -6.191826 23.518433 2.735176 -11.491493 -3.0171437 9.930794 12.341128 9.285096 -3.3679872 -1.9334794 -1.5284861 14.121678 6.3052516 4.492256 2.7624602 -6.8030705 0.46014178 -6.974119 -1.2701346 6.639453 -0.9692468 6.411816 -6.302656 1.1852139 -4.1593 6.1499515 8.506739 7.4530606 -1.9141283 -1.2716459 7.664326 5.424412 -0.7551283 -7.700758 -1.1668285 -5.7034597 -4.638151 10.986737 9.025464 8.128381 5.3508034 -1.1347827 2.989006 6.2510185 13.461766 4.007135 -0.0023934562 -5.916889 0.17187604 -2.31601 3.7252696 -3.3554697 5.705511 10.855908 -2.9486618 -8.506449 -6.120935 0.08493677 8.701603 -2.0901666 -11.438845 -6.4755177 2.8385115 1.1438992 -1.1314561 0.89875394 5.997057 -2.0657763 3.9853575 -4.9594445 -1.9285502 10.258519 -4.977 -7.308645 -4.4975305 -1.0660231 1.8753963 -0.5268382 -1.6276169 10.831836 -2.047338 -5.730389 -5.7029243 3.1238093 -4.3729963 2.8292837 0.6080631 -2.3177896 3.8399503 3.3170452 7.069659 -2.9910414 -14.043489 -3.1173248 6.091085 -6.3056173 -3.503148 1.1685228 -0.79433715 5.934964 -4.187956 6.6770167 -1.6799471 2.2252855 -4.907501 0.17027156 6.1040387 4.810161 -11.47988 13.1315565 11.009608 -4.3709846 -14.781624 1.7630241 3.6187508 8.327125 -7.6330075 -6.050483 -0.6191349 4.903039 -11.724551 2.025413 -5.599139 3.3206034 -2.8673482 0.994202 -10.732049 8.882844 -3.3146572 0.56470543 -8.403831 -6.788899 2.531603 8.300902 5.2387037	1D-myo-inositol 1,4,5,6-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-).
160647	0.12298916 8.871159 0.63866836 -1.670127 -2.155587 -9.821005 -1.0823944 3.8141274 -0.47243538 2.7898946 3.689185 -6.1729207 -1.3108852 1.6615785 -0.13874346 -0.8270134 0.5826417 -0.52378905 -10.91631 5.4215617 -6.134825 -7.641779 -3.620299 -5.4282627 -4.6542573 2.6307726 1.9161543 4.5156264 -2.7780523 -6.70815 -0.7451149 -2.389975 -0.5276042 5.0501842 5.362621 4.661073 -0.7098499 5.6949387 -2.183456 3.2634926 -4.871074 1.5058832 -1.9505084 -2.4957702 -6.2298245 2.0722704 1.3446654 2.0718722 -2.4435403 3.9565082 6.766759 1.5478814 2.6138675 3.2965841 5.5214944 -0.14915946 1.7275573 1.809176 -2.4308524 -3.7247136 1.2676113 -6.2420177 5.4650803 6.5467176 -3.0841024 1.2291712 3.5548263 0.18141387 0.76096964 1.7405269 2.2934039 5.7904377 -6.5304523 2.0510013 -2.0501752 -0.13789201 -5.3882527 1.9686446 1.1599058 3.3471317 -3.4124842 -4.7796335 -0.44747692 2.1337092 1.8277841 -4.8954577 4.0664735 3.53317 5.7972045 -0.46190056 -1.2965525 -2.5190732 1.5674074 1.8834409 -0.06037748 3.6927357 3.6886206 -1.5840197 -1.2512599 -0.38723117 5.2380857 1.5583804 -5.5325756 -4.9594746 -0.7691442 -4.2121754 -3.2344658 3.0337183 0.77522945 3.5495138 -2.4651573 -3.9349298 -4.8217535 -0.2918097 3.8232944 -1.4829705 -1.6914704 2.4754052 3.0096376 3.8436835 2.8082628 2.0785995 -8.440704 -0.2523588 1.1098666 -2.8554018 7.1631064 8.388752 -3.2126536 3.4337964 4.1320467 3.217349 -6.2208257 4.3115325 8.2517805 -1.884837 0.8248688 -0.28103787 11.014493 1.4490896 -1.7427509 -1.0853673 -1.359721 4.6719956 8.881387 -8.582276 -1.0819199 5.6687956 -2.9385214 2.2983828 2.9463665 0.03434065 -8.8644705 0.8506377 1.0457598 3.194582 7.728793 6.222905 7.72751 -2.6573126 -6.415909 1.1239539 -3.7605858 -3.3170798 1.6424364 -2.5147054 10.386171 0.8542448 -3.596535 2.1193712 1.463541 6.5964146 4.4358597 -2.118096 -2.5369358 0.4082859 9.998586 6.7015843 -1.4091895 -5.619673 -0.81518215 -2.2671423 -6.425566 1.704444 3.9633422 0.75025916 -0.2601243 -0.47678632 3.3928282 1.6243756 4.2515163 6.269077 2.9740279 -2.6674838 0.09408447 3.4116533 3.9652514 1.558746 -1.9339291 -2.208244 -4.782317 0.20684075 4.2858086 3.3582804 3.1325045 0.055196688 0.08922134 0.6829635 4.0199227 3.6281276 4.665843 -0.39410883 0.19769928 0.7577765 0.8080771 1.994099 -3.7316742 1.1505376 7.396908 -1.8742987 -2.7240517 1.4108024 -1.118229 4.3689303 -6.3348 -1.4340689 -3.2291079 3.792832 -3.6327043 2.9540648 1.3046006 3.8686378 -3.3499892 0.09388943 1.8280121 -3.0852108 3.9055858 -1.3202868 -4.8275414 -3.2775474 0.3907596 0.67360914 0.56410563 -2.1075299 6.5831227 -1.3556443 -3.6505868 -1.6675134 -1.0088553 0.9167886 5.2085314 2.1146128 -0.4367037 3.7862442 -0.61688274 -0.17296533 2.2247689 -4.539318 -1.2868029 1.6024138 1.4194602 -4.5834904 -0.02465012 -1.8703691 1.2258669 0.5851522 3.606329 -0.9944669 3.457054 -4.9329586 0.89016587 1.6768923 -0.5956444 -1.841669 7.138486 5.9120135 -3.053281 -6.6313763 -0.10505134 0.6901867 0.23905452 -0.023350887 0.016419593 0.15350425 5.461487 -2.7498357 0.16872212 0.49213743 3.9563067 0.1941684 4.63654 -3.2025049 5.264334 -6.0555487 -0.67073375 -5.203387 -3.02906 1.3889933 4.8939753 4.223579	7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid is a ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate.
9806433	7.0464315 10.924085 -0.72175443 -5.1601267 2.2587378 -7.945298 -14.155448 5.1897397 -11.688177 7.1190796 15.599127 -9.620426 3.9278789 13.789437 7.9937882 -8.713723 7.713091 4.9326673 -14.799896 6.0509715 -3.7562587 -3.884636 -3.100754 -6.725256 -2.639801 0.1281934 1.547927 11.953125 -3.4321573 -10.895155 -1.3865811 -3.2977972 -0.18079105 3.0377233 8.473168 6.3180165 5.166596 2.5902865 1.7114642 -1.7303394 -1.4849308 -1.184458 4.489458 -3.5104067 -1.5153835 3.477508 7.0417066 -4.7699423 -0.3514827 -3.7905135 8.642737 2.2916942 4.180375 4.0011153 -6.6281047 -2.1667004 -8.181177 -4.9800806 -1.8536003 -2.8345013 2.212678 -2.2956731 -4.0148497 4.340065 1.994457 3.4531875 -1.0935163 -1.7187206 -0.92457443 -3.229962 5.7282205 -5.37019 -3.180791 -1.0066538 -2.1049385 -2.1351783 -7.1768017 12.823465 8.190154 10.1304035 4.5897055 -0.25829887 2.2255716 8.55893 -3.0109231 -0.6380461 -2.8975127 -6.330726 12.940271 -3.9374187 2.0989199 -4.5670524 3.908915 -2.4904509 -0.9224078 3.7253194 -2.8048604 1.053704 -7.149954 2.8930364 -1.4045224 -6.335685 -6.345943 0.87103724 -1.3460634 8.094116 1.9654956 -2.4203775 4.742886 2.533468 -3.7845993 -1.2107576 -9.888144 -8.504374 5.727633 -1.9576707 -2.959611 5.5027637 3.5025547 13.312866 9.575002 -3.8602345 1.3077904 2.62256 12.182982 -17.252457 9.547413 8.080316 0.039546136 6.727805 6.962477 -3.1370296 -9.743581 4.7918024 10.8474655 2.1307528 -0.7204763 -6.394813 4.0716224 9.255015 -2.1611166 3.0080593 5.711152 3.9719784 13.403265 -9.575232 -5.3663983 6.390674 -6.9292765 -3.3226995 6.5895634 -7.721397 -14.180008 3.7694716 -0.7552944 -5.4428325 -2.6533396 2.6870708 7.4731827 -6.8224807 -2.8157122 4.81168 -3.2282374 -5.1281853 11.806415 0.4552631 11.478834 10.662176 -2.4123235 -1.4567418 0.74252135 7.0734677 4.885697 2.764951 0.8226037 2.4243648 9.209714 -0.6723278 -7.265706 2.2754822 8.304204 1.2408125 -10.964463 -7.77331 3.2569337 1.8485812 -12.523851 3.6262712 -4.030388 -0.05431708 10.375786 2.8757176 0.009030342 -2.2295728 0.24373344 0.028755277 7.227112 -1.968751 3.30794 3.0098276 7.7177196 -8.348473 -0.968682 0.70328474 1.5217475 -0.8814701 1.694145 -10.327092 8.389594 -1.6087488 -2.6789732 9.439897 7.9099474 -0.79873884 7.287624 -1.5624274 2.397029 -1.3726286 -2.3889306 -4.4616666 3.8456767 -3.8578672 -9.21651 -6.024409 -9.232585 1.9944614 2.2576632 -6.7193847 5.945743 -0.84128106 7.2090716 9.98985 8.897572 -2.1037018 -1.222032 -4.833101 -4.166448 -1.3851645 -4.3268437 -9.410358 -3.0631351 -10.441521 -7.1527433 -1.2334974 -2.156499 4.8545837 4.620922 1.52828 -7.325874 6.027002 3.9773319 11.699431 8.693305 -2.4906769 -2.2507153 -4.4384127 7.296583 0.109431714 -7.3770084 -15.083191 3.7544758 -6.3516884 -8.605365 1.1971867 -6.15611 1.7930511 3.2679918 1.3814551 4.7916527 6.3633275 1.4829533 -7.005889 2.5681803 10.988349 6.3929796 1.6341941 3.240849 11.733822 2.301036 -3.619062 -12.025429 -0.3699138 -7.231969 10.084903 5.9198565 2.0533023 4.9819016 -1.6688616 7.623641 6.2487636 3.4385314 6.0818133 6.0129633 -2.4093668 6.3187647 -2.5064847 0.13371183 4.73673 4.007715 4.084659	C7-oxacyanine is a C7 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It contains a C7-oxacyanine cation.
53481364	6.5551343 9.229178 4.560632 -14.875065 9.584513 -11.290516 -4.2999334 13.2179 -11.172498 7.027326 14.25382 -18.902056 2.2629223 -2.9099016 -3.0019248 -10.421092 -6.5099907 10.296554 -22.335995 -0.3511444 -13.66305 -12.097968 -1.8976622 -26.138514 -8.221923 18.648037 0.3814266 17.947596 -12.768802 -14.280379 1.7691615 -11.348281 -2.4608185 12.491302 14.941751 14.004006 -11.0151005 32.922054 -5.5591736 15.229658 -7.058421 -19.280293 -3.33125 -5.4307113 -23.105497 0.9302348 -2.2024066 4.9350047 -0.76846147 11.039178 17.3225 5.4154625 14.440945 9.584341 13.953869 -16.95977 4.6461554 -2.7181768 -1.0638716 -8.808107 -2.7123291 -23.660852 6.6944313 26.092707 12.531364 2.6339223 -0.7301051 -4.4353814 6.875187 -5.4238462 -1.9910603 -2.876492 -11.022575 13.879298 -3.418271 3.1372094 -5.759634 10.95757 2.395129 5.029327 -14.830401 -4.399088 0.44076002 13.867413 3.6198566 -1.8675176 11.313371 8.193474 26.938076 -10.034909 2.6873713 13.605474 13.036062 -3.8284063 -0.35467666 0.8972975 6.3663917 -0.2424159 12.352869 18.004702 12.610065 12.302705 -9.154877 -1.1577629 -20.51629 8.864702 3.373363 0.9619787 9.593876 22.916666 -13.818787 10.011607 -19.165257 -3.1439056 7.943979 1.8274034 -3.4161813 7.766379 12.873218 19.785713 26.350044 7.8059707 -19.512451 0.17736606 8.281846 -35.767616 18.98495 26.096977 3.4453192 15.568311 24.515306 -14.8114605 -9.767446 10.268896 14.705944 -3.8295293 11.432221 5.457485 30.810188 -2.037159 -14.3376875 3.2072008 1.989203 11.009184 26.714865 -31.58561 -8.03475 26.130705 -18.849928 2.9491196 9.415291 0.1949864 -17.937038 5.9728217 -12.7454815 9.6562 11.964015 23.955036 32.62632 -1.5344479 -19.529564 7.074919 -15.836147 -16.749496 18.79665 1.1090991 12.621962 20.672379 -10.277773 16.631308 12.183444 22.998676 -1.6564436 1.7732646 -5.536229 -2.6318572 34.50779 12.330764 -25.745749 -30.241007 2.7918053 4.440027 -10.8890915 -0.89957297 16.59182 10.026207 -5.7136045 2.4115632 10.672911 19.241106 8.812932 29.128298 -7.1546507 -3.2727404 -1.7099445 2.1824164 -0.0016244948 15.270189 9.383698 2.973017 -16.450626 -3.6593683 7.8032446 7.2988834 6.5916567 -14.363927 1.2214181 0.73433495 2.0331075 3.26971 -8.991554 -3.6731458 9.105935 -17.81509 -2.8277714 1.1358585 -15.121605 0.52030134 20.72794 -7.735503 -7.586366 11.805057 -10.822517 7.786852 -37.241455 0.64006335 -11.805006 -0.6489782 -12.185196 16.037071 1.0139582 5.883911 -13.226069 -10.505582 3.9157112 0.34011233 24.129496 0.8665198 -10.314334 3.1763954 -0.8896216 -6.054774 8.441585 -7.747192 10.488731 7.279583 4.7646627 -5.532175 -6.8738546 15.336565 10.58903 1.3383297 0.62099963 5.069091 1.970386 -5.5203686 11.455468 -16.47752 -14.6330385 -10.370201 5.805108 -12.14352 -1.5870292 -11.187417 16.565653 -0.8257184 1.7359669 -14.41386 17.205805 -7.564244 -11.721031 -6.77437 5.4481645 3.3344128 5.5378585 23.36744 -8.679381 -11.805267 14.926294 -9.094072 -7.677476 -5.0399446 -8.399681 -4.1060634 19.610434 7.216867 5.2697177 -1.1227221 12.8446865 9.598972 20.232897 6.654787 13.454726 -3.2755196 9.772018 -17.43896 6.4047103 3.8221278 10.57756 12.688749	N-tricosanoylsphinganine-1-phosphocholine is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
2582	-0.32887587 -0.024111085 -0.09922299 -1.5584348 2.262457 -2.35611 -0.8106059 -0.30696172 -1.8600342 1.0037243 3.0955243 -3.0849369 1.1802117 4.1037936 0.2985667 -2.237406 -0.4584397 0.099046096 -6.23413 1.5557585 0.13139948 -3.0761702 -0.07122794 -1.4068927 -2.496432 1.7965493 -0.85025513 4.0796995 -0.99929845 -3.8160176 -0.3151129 -2.6320112 -0.46351987 1.9811685 2.0384965 3.266756 -1.8562652 6.0044904 1.4029878 2.7689848 -0.95096743 -0.7715982 -1.8658538 -0.7808003 -4.014303 0.43665868 1.5912927 -0.9739431 0.7902482 0.5545591 2.5103078 -1.4347129 3.1288137 -0.2193703 2.8246307 -1.348697 0.84815276 -0.7819645 -1.1072457 -2.449949 -0.10527076 -3.1388974 1.3129394 3.2260437 -0.40208513 1.0615923 0.3377719 0.06720898 1.8862109 -2.2247145 -0.49569368 1.5408483 -2.0605228 2.091857 0.8182513 0.39536366 -4.338145 1.7161405 0.7648289 3.5681527 -1.554417 -0.4402932 -1.1610458 2.4924545 1.0615108 -0.57022136 0.97949994 0.47773346 3.7201943 -0.20841931 -2.077399 1.6415297 3.1281781 0.24390037 -0.72699946 1.8500907 2.2934883 1.0137708 1.5772527 1.0333747 0.88797975 -0.5969918 -0.15985219 -0.64580905 -4.2857985 1.6417187 -0.27404767 -4.073192 2.3235404 4.4200106 -3.1513908 -0.324009 -4.907977 -0.9282616 2.2415423 4.0188646 0.5825255 1.9801937 0.44967693 1.3890815 4.118309 -0.5421615 -1.3611479 0.4748142 0.84707093 -9.38755 4.655745 4.572341 0.21680543 3.5110795 2.8737502 -2.5546246 -2.276269 1.3431314 1.5431651 1.909259 1.2356912 0.9518234 5.790111 1.426475 -3.1374695 1.7280154 0.009624302 0.56814355 5.1677694 -4.514068 -0.39259943 3.137885 -3.0153036 0.5903458 1.5111101 -0.4873938 -6.1960487 1.648032 -1.9169695 2.343198 0.45364332 2.9933043 6.3882995 -1.157825 -3.2253466 3.6159844 -1.8362249 -3.0051804 3.4426436 -1.2886904 1.659616 5.4419966 -1.1285114 3.027132 4.0944347 5.14731 0.3220662 3.171983 0.64979005 0.284964 7.345582 1.9625237 -3.8522425 -3.8238082 2.0220642 0.68055594 -2.376934 -3.4724534 3.1986058 0.4679505 -5.493512 2.392993 -0.18447205 2.3354115 4.1924267 4.6460567 0.381553 -2.194866 0.51846635 -0.7035938 0.821395 2.718583 1.7150598 0.85095495 -1.7342008 -0.087437555 0.53065753 -0.19072919 1.8976198 -0.10459149 0.88471425 0.2955701 1.9008536 1.4923284 -1.7741486 0.3706664 -0.09075469 -2.2035816 -0.5880665 0.8571265 -1.5386522 1.7196875 3.2913985 -0.7454764 0.12668921 2.5313075 -1.8819883 0.4834835 -4.328134 -1.1737285 -1.383569 0.7409777 0.067364946 0.66363513 3.6487265 2.160285 -2.0005863 -3.2588303 2.2986333 1.2890658 2.5113409 -0.647025 -3.0127728 -0.3983684 -1.2016912 1.0319397 1.1204263 -0.9671205 0.058320973 -0.34322032 0.001820296 0.6532901 -0.8134326 1.0475588 0.013687603 2.6969836 0.42543334 -0.27921882 0.5943922 -0.18575948 1.4832774 -0.60365385 -1.365149 -2.6406026 1.643739 -2.787263 -1.1145835 -1.8206966 3.577753 0.9110762 0.6653689 -2.1484718 2.203893 -0.44494787 -2.3561635 -0.74588144 3.038135 3.0044637 1.7330382 1.7278318 -0.33852786 -0.17115101 1.2253113 -2.7926478 -2.6550314 -0.34309876 -1.9065747 1.0135459 1.9205828 1.1527042 2.9635696 -0.5708772 1.2959641 -0.18394083 4.5846496 2.1730154 2.9960806 -1.8361796 1.9505435 -3.8540514 -1.2248118 2.7742732 2.1573398 2.8131967	Carpronium is a methyl ester resulting from the formal condensation of the carboxy group of 4-(trimethylammonio)butanoic acid with methanol. It is a quaternary ammonium ion and a methyl ester. It derives from a 4-(trimethylammonio)butanoic acid.
25235393	2.3817172 10.05873 4.2649035 -9.664693 3.5832298 -17.342548 -4.553046 8.24888 -2.3148625 6.193821 9.740533 -14.081021 -2.676465 -2.3777025 -0.10694576 -8.214502 -0.09949405 5.041748 -24.574533 4.097932 -11.884703 -10.773521 -2.4014788 -19.972942 -7.288028 10.566234 0.80657995 13.815074 -10.158207 -10.714743 1.097359 -7.6752844 -1.5321321 13.736474 15.909556 8.945266 -9.646367 24.977873 -2.2045133 9.80175 -9.51805 -10.761583 -0.5395874 -2.9315238 -17.337608 -0.6274164 -2.5973067 6.963248 -2.7556653 19.513262 13.555372 6.1859603 12.665467 8.371398 12.6472645 -7.5656815 -0.13490728 1.5503873 -1.8469691 -5.3164005 -0.9277314 -18.741789 2.0526564 19.92933 3.9201536 1.5891784 1.2680486 -0.59413654 6.7772703 -4.4197245 0.3794235 -0.71709883 -10.393369 10.829113 -3.8348846 -3.626778 -9.838183 15.2253685 2.7822874 6.509829 -12.114172 -6.672959 -2.1072755 11.753301 5.280696 -1.3129271 7.446839 8.09103 21.422895 -10.784388 4.252817 8.159329 6.020768 0.66722536 0.6865487 -2.84342 9.762895 -1.1929039 8.478945 9.760229 9.297958 6.612594 -13.510713 -0.20305967 -9.853342 8.480688 1.7460791 0.49277133 4.7358828 15.273892 -11.749922 9.6440935 -9.02412 -3.8250313 7.471926 -2.6952949 -3.9052825 8.023714 11.912899 17.43981 21.431906 5.9312825 -15.9951935 -6.0288115 8.819791 -28.857841 18.422932 17.880926 -1.3281419 13.691562 17.222004 -8.734479 -9.755076 13.936089 19.55939 -1.3655611 10.206494 3.3575153 24.889658 5.8690977 -14.71376 1.319932 1.0685015 6.9602904 27.035542 -24.148308 -11.785938 22.697893 -15.951329 3.0488153 10.746437 0.6698483 -11.070064 3.8116412 -8.514966 8.626273 17.057055 18.538258 30.017881 -3.4730408 -22.40524 3.2707179 -13.116469 -10.380867 13.126638 -0.4589751 21.804022 16.060114 -12.849948 10.564172 12.219453 17.442772 0.9945197 0.8278538 -5.2895875 0.41238725 26.945377 13.803819 -19.895906 -19.71359 -2.1959302 4.9617624 -12.276942 3.3455138 11.304626 6.7203817 -1.0351604 -0.7240015 9.163844 12.106558 7.195724 23.007591 -0.79502183 2.6854026 -0.46910664 2.292546 4.8115597 12.176141 7.1944156 2.481885 -12.146648 -4.5950565 8.99861 12.645804 5.1036153 -9.720636 0.24758863 2.140751 -0.012694456 7.514171 -7.334136 -2.8410332 4.1528144 -14.483598 -1.1915078 3.0049624 -10.852769 -3.734402 14.951961 -7.765525 -7.3196063 8.060056 -10.214655 11.788262 -28.09658 -1.8369577 -11.298016 3.7515762 -7.5748734 11.863356 2.2358217 6.307914 -7.5969143 -7.172401 0.96800685 2.7784078 24.02357 0.8892801 -13.716812 -1.4965576 -2.5060217 -5.381587 4.0279913 -4.1769867 7.5209584 5.2421303 6.47436 -7.2875175 -6.8318725 9.173244 9.774695 0.5790683 -4.2920866 3.5497432 4.2790146 -0.69340754 9.186896 -17.51579 -12.018713 -4.3971114 1.2531555 -11.415719 2.194008 -6.2129836 10.557034 -4.230038 2.7964845 -7.151428 14.177186 -4.6716094 -7.5185347 -5.862327 3.2490942 6.3194013 10.243945 23.243034 -6.840374 -11.328001 15.191097 -4.2146335 -7.7476363 -4.176234 -4.2528596 -2.2870104 19.798079 1.7875007 2.4764085 -5.592926 15.761026 9.586833 17.016157 0.059278145 19.193634 -1.848349 7.555094 -17.559542 6.8329535 -2.8445091 11.089052 10.444463	1,2-ditetradecanoyl-3-(6-sulfoquinovopyranosyl)glycerol is a glycosylglycerol derivative that is 1,2-ditetradecanoylglycerol in which the hydroxy hydrogen at position 3 has been replaced by a 6-sulfoquinovopyranosyl residue. It has a role as a mouse metabolite and a rat metabolite. It derives from a tetradecanoic acid and a 6-sulfo-D-quinovose.
52923874	6.4515343 10.085665 4.353338 -10.929038 7.7280354 -9.852926 -5.504159 9.444634 -8.920949 6.406908 14.565215 -14.006874 3.6681666 0.18896887 -1.4205067 -8.262992 -3.4237432 10.267563 -20.510643 0.4794478 -9.416707 -7.9815555 -0.27085978 -20.007345 -8.434654 13.324074 -1.3086407 17.940544 -10.650723 -12.306527 0.69184613 -9.217218 -3.8843129 9.225177 14.819036 11.32832 -7.6806417 26.718216 -2.8801374 10.441399 -5.5603037 -14.9762125 -4.0615797 -6.830262 -19.577873 1.4135671 -0.48997968 3.2283137 -0.7980384 7.2290087 15.830742 4.350055 12.409413 6.9619637 11.366739 -14.76703 2.3465269 -3.093994 -2.081376 -7.9261823 -1.9864845 -19.469507 3.7026818 22.282864 10.064884 2.8530889 0.36436558 -4.5384474 9.155118 -6.180355 -0.38224536 -1.1795439 -10.000722 11.659965 -2.4476593 3.8345613 -7.367707 11.517187 3.376226 5.248436 -10.449755 -2.166515 0.2960054 11.405672 2.1440816 -0.5697543 9.345227 7.075032 23.23752 -10.086649 2.1553612 10.051478 12.345102 -4.203208 -2.8423612 0.3396177 7.3636413 -1.1697435 12.007098 13.193686 11.058783 8.974749 -7.3211813 -1.1922691 -19.156534 7.861847 4.0019803 -2.3504567 8.262423 19.84042 -11.393932 6.835164 -17.752321 -3.0929718 5.788371 5.514512 -5.5237293 5.879874 11.476403 14.629071 23.59554 4.323432 -13.577494 -0.24009232 8.536759 -34.013157 17.961105 23.414967 2.791599 15.350407 19.75911 -13.67356 -8.948075 8.577721 13.668771 -1.7577313 9.383788 4.93642 25.067705 1.6428612 -11.751059 2.9468186 0.7248533 7.7075152 22.782532 -26.856796 -5.68787 22.383694 -15.840328 1.9427375 7.222109 0.77379113 -16.851559 3.9369643 -9.5907955 8.56234 8.695346 21.18491 28.542788 -2.2653968 -16.728123 7.3718557 -12.617226 -13.743663 16.095194 0.045235258 10.239291 18.158844 -9.312695 14.411584 12.290206 19.452274 -1.8707154 2.6928847 -4.1600804 -1.5158461 29.471117 7.858719 -18.622847 -21.919216 1.9481206 4.3677783 -9.537637 -3.1969337 13.164199 8.142534 -6.3834863 2.7134087 8.055185 13.966697 7.1971226 26.241606 -3.6507878 -2.9330075 -0.860647 1.570571 2.145396 11.863444 7.206761 3.6670628 -13.637517 -2.4102519 6.137949 5.4885674 7.0768576 -9.482684 1.1431289 -1.5195912 2.1730187 3.4342191 -9.545261 -2.6844819 7.2250504 -15.0435 -2.792602 -0.13788645 -9.400418 -0.12940168 19.241358 -5.742592 -6.6461353 10.663701 -9.660119 6.8545966 -31.362377 0.734253 -10.66001 -1.0309553 -8.305117 11.25273 4.3928604 7.0224423 -8.592805 -10.950294 4.6202683 0.9004951 22.008675 -1.0532919 -10.327202 0.11529395 -1.3184512 -3.5900145 7.16201 -7.10514 7.615836 5.7612014 3.3249457 -3.3868628 -4.9869385 13.590021 7.8368926 1.4330417 0.39593387 1.6837337 3.3340664 -3.7234628 9.794596 -13.80883 -12.240069 -8.287939 5.9253955 -9.61714 -0.5990646 -10.163795 15.4454365 -0.5421255 1.8160715 -11.509054 13.440297 -6.1067038 -9.868466 -5.0049324 6.0238647 2.9950001 4.9408455 21.873829 -6.0349364 -10.471475 13.1655 -7.776052 -5.4506803 -3.9051738 -8.855251 -3.0919318 15.5877 7.5779805 5.4586825 -5.280461 9.522281 7.6070476 15.791323 6.885878 11.177391 -3.3901846 10.585608 -13.154623 3.512111 3.8033817 7.227259 10.338832	1-(1Z-hexadecenyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively. It derives from a tetradecanoic acid.
53477801	0.049983382 1.4062963 -0.004372023 -6.6290903 0.81314266 -6.8628187 -1.1351533 2.4112697 -3.7881722 2.0167634 4.0679407 -9.317208 0.44323555 3.4519124 -1.1943165 -4.123917 -2.7863102 -1.0928018 -9.319638 2.0900614 -6.128583 -5.921307 -1.9246135 -6.140733 -4.067568 3.4051113 0.8220865 10.29932 -3.419718 -7.657366 -0.48887703 -5.964863 -3.4464865 4.4570327 6.482771 5.3956847 -3.0786793 8.304082 -1.2423013 7.107715 -2.3030748 -3.9002755 -2.39748 -2.7328398 -10.633257 0.28824484 1.6976746 0.7877487 0.49487826 4.133136 5.9225793 -0.07278891 4.836489 1.5552678 5.5531406 -3.4786227 3.5683818 -0.83597594 -1.804403 -3.799845 -0.8589558 -8.305595 4.7419953 8.056969 -1.1700729 3.52017 3.784284 0.74223137 3.08873 -3.4158282 -0.23575407 4.8867598 -7.7095037 2.3852606 -2.7117074 0.31362557 -6.2474604 3.6328144 1.8992498 6.380072 -4.419806 0.3474621 -2.3979871 4.7312255 2.792596 -3.176176 3.3796222 3.104631 8.620178 -1.2862229 -2.9686582 1.8075278 2.7080698 -0.3018575 -2.1859782 4.1130304 1.7108302 1.8624829 0.31487107 2.7198858 2.794415 0.9042766 -1.9895409 -2.226436 -7.5023565 0.9387505 -3.0597696 -2.8105507 1.2912128 7.8131175 -5.9829135 -2.3405716 -9.266169 -0.48014367 1.6340193 3.6198387 1.0481807 3.9979835 2.7037504 5.4516306 7.4523516 0.6445261 -2.919238 1.001225 -0.30743247 -13.161068 9.69227 12.233413 -1.0817553 3.348667 9.632217 -4.384058 -5.979872 2.6931336 3.0285778 0.06619476 0.1743072 1.8444649 13.192151 0.01287359 -5.9653955 0.6605175 -0.75191987 4.216567 8.193897 -11.307645 -0.12806745 4.9584 -5.050986 0.43344447 0.5173417 -1.6781185 -11.681073 3.3293142 -0.87038636 0.48747662 2.6689682 6.3121295 9.967876 -1.2933682 -6.6054754 4.955392 -2.5856335 -8.181439 2.4072177 -3.5311491 4.152177 7.1333017 -2.833582 4.0186267 3.0686347 9.168534 -0.6469458 5.047075 -1.2229445 -2.5764709 11.430894 5.832698 -8.855423 -11.835495 4.97136 0.8524151 -4.022602 -1.8037302 5.525032 2.7567408 -7.1246133 5.0682907 2.2686543 7.8062806 7.4748893 12.136917 -0.6548929 -3.993106 -0.6443629 -1.4437648 1.9276417 5.7190185 2.6302748 0.7003857 -4.467657 -0.06123257 2.5785754 3.4172962 2.0664392 -1.624644 3.0118344 -0.20414072 4.3127894 2.9571717 -2.00927 -1.7208171 -1.6617873 -3.3316402 -1.8657788 1.2475966 -3.2566812 0.6553637 6.3137918 -0.7552687 -1.6830034 3.8990269 -4.5287514 2.2329915 -11.60358 -0.6200882 -3.5026658 2.864336 -3.906778 3.9825816 5.4491377 3.8985343 -5.117147 -6.504054 6.93868 0.62050277 7.697886 -1.4891937 -3.6265235 -0.6683006 -2.0664856 3.083726 2.6424873 -2.2987282 3.4505796 0.020517588 -1.6900187 0.6665272 -3.529136 0.87477934 4.038486 3.6374037 -0.44506568 1.7742387 -0.46643442 -0.90081495 5.2297897 -1.3156104 -1.7112039 -1.0012815 3.8870268 -4.389519 -0.35872522 -2.0131373 6.289281 4.3308496 1.6831833 -2.2195032 5.172755 -2.2226148 -3.1669161 -2.720487 3.9358852 5.171092 6.104907 3.2412124 1.1811259 -0.36380875 0.62009406 -5.35915 -5.5755453 0.71343035 -2.1393204 1.4754798 5.598241 2.3169885 1.4100735 -2.5726154 3.0260103 -0.14719367 9.665269 4.632531 5.4704657 -6.0001187 -0.21335256 -10.69741 -1.659742 3.6342826 3.2691178 4.3037896	O-(4,8-dimethylnonanoyl)carnitine is an O-acylcarnitine compound having 4,8-dimethylnonanoyl as the acyl substituent. It is an ammonium betaine, a carboxylic ester and an O-(dimethylnonanoyl)carnitine. It derives from a carnitine.
135857547	-3.7177398 10.391614 2.6845536 -11.003295 3.5561566 -18.675112 -1.2989525 7.0840344 -1.783436 9.105958 6.0804167 -12.603539 -2.5311558 -7.6463823 -1.0087419 -7.57504 -1.1197242 -2.101679 -22.152458 11.57011 -17.298817 -19.792114 -13.503844 -17.188396 -6.88309 11.252011 9.658779 9.307787 -5.0467324 -13.074503 0.48256946 -12.229734 1.4650017 16.353193 16.505287 6.9395866 -8.014556 16.133966 1.8745316 10.143903 -9.824181 -5.677908 -4.8330455 0.22330624 -14.743293 -0.36695677 -0.4480342 9.494287 -6.784238 22.171978 13.901565 -0.36496404 13.151471 6.7771497 14.730071 -6.342177 4.560335 6.378512 -5.109019 -4.8465333 4.3239145 -7.2008286 10.385384 10.170274 -7.795111 5.515939 8.333832 5.5802875 0.8020195 -3.5917814 -0.28955564 10.083716 -17.74825 1.6257169 -4.8584747 -4.7615542 -16.295345 8.399688 3.4357667 12.394535 -17.78874 -12.856231 -6.4685698 13.457143 9.985581 -8.634521 9.828287 7.1608605 15.932365 -0.070293486 -1.3280015 5.2221293 -0.021362767 10.225753 -6.9475703 2.2196648 5.551782 -2.184131 -2.932693 -1.0605367 11.1457615 4.105505 -15.665751 -6.207036 6.186567 -2.479053 -2.1222792 -2.2293878 -1.0726326 17.054546 -13.899397 -1.9381157 -9.3583765 3.4680023 16.00041 -9.955935 1.4112502 7.0748897 9.835855 14.182287 13.159842 -0.058203623 -18.24662 -6.035576 9.252236 -22.625828 26.099115 16.885408 -5.9858384 12.64094 16.538317 0.05128555 -15.583565 20.166262 19.713749 -2.8221426 2.59689 -3.1733377 30.068743 8.176023 -5.8417964 -5.1376405 6.040678 16.91036 23.683826 -17.339722 -4.133368 21.883026 -16.43315 2.8788493 7.440479 5.4875164 -17.095734 3.1803381 -1.2981443 0.78328323 27.092857 13.546154 22.269165 -8.344561 -23.913916 0.9841298 -15.710714 -8.951889 9.690818 -12.475416 26.201267 13.316424 -18.595144 3.3744655 0.20955856 13.485164 8.77441 -2.2020175 -0.29855576 -5.319368 22.327152 19.406412 -13.525494 -17.720507 2.9793613 0.14667806 -9.948175 2.3117921 10.220792 -0.8563572 -3.6255035 -0.7338488 11.608536 8.682536 17.691742 21.327 -1.530378 -0.5847367 -9.23273 7.23221 5.065332 7.2459717 7.115118 0.8173095 -9.077456 -7.956269 10.038336 17.185831 0.599857 -4.4138904 4.745282 3.0489435 3.8321452 11.709427 2.2552102 1.5426934 1.1732497 -5.955549 2.6157672 7.8381615 -11.230644 -1.9902134 7.31514 -2.2615712 2.9377472 5.1931224 -7.0798707 8.977073 -21.138084 -4.522635 -8.723406 2.467651 -8.133849 10.522143 -4.9843397 5.2670918 -9.039193 -5.8386106 6.370587 2.8094635 15.994292 0.28458562 -5.39792 0.14519623 6.1981854 -0.82669413 -0.33571178 -5.96806 7.9674373 -4.621821 -0.5578768 -4.708053 -10.23101 5.14099 16.69276 5.4355173 -2.3821464 9.456762 -1.6411434 4.0449686 12.13254 -20.904787 -0.26123953 -1.3631042 -2.0925007 -13.369567 -2.1363385 -4.111592 4.7768707 -0.15062898 7.538631 8.103102 21.241272 -3.2510524 -5.305547 1.7837569 5.5615354 5.4985843 18.752121 2.476664 -1.6606874 -6.8186574 2.459909 -2.0601206 -8.018515 -2.8338962 -2.2174048 1.97637 18.994333 -6.712557 -4.7254972 2.1926537 13.891635 -2.0369406 18.798935 -7.9385996 16.429707 -6.1776843 2.0892587 -24.047989 3.8592548 -1.0183151 11.202621 7.7878156	N(beta)-acetylstreptothricin D(4+) is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin D(5+). It is a conjugate acid of a Nbeta-acetylstreptothricin D.
129011065	7.124126 13.453371 4.378117 -13.135235 5.569401 -10.035914 -6.0270834 11.8779545 -9.970866 9.018605 14.1682825 -14.189332 4.51494 -4.478678 -1.2674775 -8.082737 -0.17005049 11.84374 -20.930454 1.6479473 -11.063136 -8.189687 -1.4861457 -25.554493 -8.239509 14.70882 2.2601566 18.758612 -12.335675 -12.212386 1.060941 -8.836445 -3.4290898 12.2759075 17.061785 12.38923 -7.0049233 27.585169 -5.0578346 11.194891 -4.3035884 -16.706491 -3.4028096 -6.423654 -20.447908 1.49787 -3.0526314 5.4134135 -2.1125643 11.234136 16.10232 7.8051 12.898945 10.950447 10.198003 -15.794047 2.6040118 -1.5863864 0.21465765 -9.142251 -2.0075316 -20.654741 4.261884 25.754354 11.66381 0.6854013 0.5942721 -4.9401016 8.821894 -4.8860774 1.2853135 -2.2712655 -11.363617 12.172528 -3.869144 3.7706716 -5.0752974 13.532951 4.5088396 3.5478976 -13.061441 -3.4626977 1.7536252 13.769652 2.7910173 -1.3752185 7.5373325 6.52277 25.918997 -13.42337 4.067406 11.32619 13.369924 -2.9814053 -0.9909347 -1.822784 5.1317544 -2.4349067 11.933001 14.163943 12.1245775 10.725978 -10.769817 -2.1937761 -16.348286 9.278968 3.4986525 1.84703 8.134053 20.074041 -11.929822 8.06744 -18.813276 -3.2051518 3.6623118 -0.04754778 -7.7179766 7.440256 11.99912 18.355051 24.807085 6.3190293 -13.531843 -0.5054572 10.489482 -32.038437 17.085144 22.947964 0.014700405 17.083107 22.974474 -14.089416 -9.282501 10.1033535 16.385157 -6.520465 8.629597 4.9507475 27.546587 2.2039216 -11.458799 1.6288061 1.1166356 10.703915 22.964172 -31.193823 -8.439763 24.044592 -18.892738 2.5865169 6.8381534 -0.2723719 -15.5114975 6.1134243 -10.384465 7.7278013 12.0514145 23.149199 30.441881 -3.949881 -20.99387 4.926177 -13.627179 -13.779949 17.81871 0.8186727 12.826025 18.154375 -11.41177 13.843577 8.92787 18.23773 -1.3526752 0.69591707 -5.032262 -1.6916579 29.064934 9.461791 -21.026903 -22.888954 1.6781362 3.4506507 -9.661807 2.0175998 15.72707 10.111604 -2.939153 -0.015446857 9.974732 15.480677 4.549472 26.632545 -4.532892 -2.5037358 -0.6359358 5.0823455 4.0483623 11.7534485 8.257424 3.2449205 -13.56354 -2.2171044 8.257011 7.6163383 4.845874 -13.405871 0.58612144 -1.54293 1.3403218 2.643252 -7.8977737 -0.9281993 10.013423 -17.885448 0.44361556 -1.9783137 -11.652787 -3.0206246 18.998035 -7.1712275 -7.4229364 12.732672 -9.913005 9.747185 -35.49863 3.3181598 -11.55975 0.83696926 -10.573851 12.893811 1.361644 5.7796583 -9.782762 -10.350745 2.4555361 0.06783107 23.311453 -0.9958862 -10.0090885 -1.4656277 -0.5847726 -4.673861 7.3061852 -7.0275097 8.795935 7.1542664 2.9424586 -6.1546316 -6.663087 17.487919 12.88378 -1.1682233 0.09899919 3.4317622 2.489029 -6.0362997 13.062519 -16.633436 -14.143081 -8.248523 4.582867 -11.573339 -2.5330193 -9.312778 13.019014 -0.79930836 4.361767 -11.077104 15.703343 -7.900029 -9.669517 -5.502945 3.6870437 1.2325546 4.176316 24.022663 -8.0403805 -10.780373 14.729346 -7.3784976 -8.401408 -1.2413468 -8.413157 -4.120228 18.66915 7.4061294 3.6149268 -3.8192403 13.267534 10.103786 15.408745 3.2470298 11.836758 -1.4190685 9.093254 -12.355478 7.8270125 1.8040044 7.702464 10.244507	1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-).
440727	-3.159379 0.58192337 -1.0049369 -1.8751385 3.2056453 -3.8296957 -2.608862 1.2592654 -2.248331 0.21404712 2.4636261 -4.6667204 2.7314131 6.4913096 2.1436262 -0.63573146 -2.3079531 0.6040656 -8.834493 2.6981463 -3.180224 -2.8613923 -1.8031816 -2.125859 -2.612153 2.3160596 -1.9761909 4.0658665 -1.8700438 -4.497036 -0.08894606 -2.0903459 1.7654809 1.1513926 0.95201415 3.0234387 0.52750725 4.4884086 2.0924053 2.7840729 -2.2536778 -1.3841478 -2.308776 -0.33876854 -4.941898 0.11560297 3.6606123 -1.0409995 0.56134456 0.7181036 2.37805 -0.827813 3.6772099 0.0925607 3.1718583 -2.0810752 0.72509944 -0.7303698 -2.749135 -2.661173 -1.9596452 -3.0923326 3.3270705 2.986061 -2.7996964 2.28786 0.087494165 -0.39032662 0.5562459 -1.735738 -0.8241104 3.4457254 -2.5130658 -0.59756196 -0.48071423 2.1736305 -4.562361 -0.8536964 1.2915429 5.0177927 0.5281658 1.4087696 0.7999183 3.3321004 -0.16197443 -0.8806623 3.8831313 0.4585456 2.8929882 0.79314375 -4.1074047 -0.8316494 0.96134603 -0.9975551 -0.9128996 2.355818 0.2854446 2.230142 -2.8729835 -0.8074555 -0.33404315 0.07923528 -1.2024237 -2.164987 -1.74926 -1.3661504 0.46846253 -2.6644983 1.1038463 3.4472632 -1.7621071 -4.2349644 -3.7129931 -1.5349805 2.9017813 1.4648514 3.6055667 3.3366652 2.9799614 2.7939727 2.6090138 -0.82583207 -3.5118747 1.26904 2.0364609 -7.081883 6.2556415 6.2521772 1.4183147 1.8347971 4.361526 -0.5148589 -4.3968086 0.60400283 4.3153377 3.3337846 0.29501176 -2.9829042 7.532306 2.7281199 -1.6807249 1.2977026 2.3610187 3.3848407 6.148264 -6.3704348 0.86431074 1.5426011 -5.767608 1.1578494 2.503153 -0.2221337 -10.58957 0.048178166 -1.0113127 0.49334288 2.9288728 1.4925655 4.6755857 -2.4431784 -0.9018468 5.074622 -2.4211361 -4.5809383 2.392556 -5.8566504 3.141117 3.7903488 0.7625562 0.8395478 -0.38189456 2.5946212 3.1012156 1.1240728 1.5920625 -1.4679542 6.2984314 1.6303531 -3.0666392 -4.294316 3.8633683 -1.2029712 -2.4395287 -4.0996494 7.054608 -0.96535563 -6.527666 2.834942 -0.5490758 1.7146075 10.8082695 4.824865 0.027843878 -4.011861 -1.3666463 -0.86321235 -0.905746 0.63837224 0.6470776 -2.5226624 1.0202447 -3.5508304 1.7492566 -1.0411311 -0.45471227 2.6295278 1.7380087 -0.026371464 5.3814545 3.5667531 0.64424694 3.3650827 1.073939 1.7705078 2.3764517 2.2117531 -1.9025882 4.155285 1.8370351 -1.2691151 0.72378933 -2.0382154 -3.8362787 -0.9414683 -4.873779 -1.6774788 -0.4784923 -1.8679403 0.5964558 -0.8859259 0.5307662 3.5762427 -1.3079559 -3.0968244 3.0917795 1.58694 1.3223467 0.399454 -0.31914842 1.0985551 -0.1574665 -0.6438922 -1.085833 -0.5486724 1.5786762 -2.1344275 0.5671566 1.1752748 -1.7102754 0.38413036 1.4909309 4.6925683 0.7810177 2.0308566 -2.9339488 1.0774385 3.0905714 -3.621068 -0.458709 -2.0793552 0.42280293 -2.314819 -2.2784448 -0.6374763 -0.42822692 1.240955 1.7855545 -1.3212205 2.5475054 0.50633305 -1.7276939 0.4313125 2.3766828 5.6299767 5.5201416 -3.5710423 2.055834 1.1406221 -2.177942 -3.9460933 -1.5659661 -2.7477937 -2.2281122 3.5407712 3.4785576 -2.2507358 2.5457351 -0.7341046 0.94706285 -2.1744983 6.2962594 2.0658011 2.2569509 -3.899081 -0.30910334 -3.0709646 -2.2267096 2.6138148 2.686236 1.2826606	N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+) is a quaternary ammonium ion obtained by the protonation of the carboxy function of N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate acid of a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine.
161781	-2.4876893 4.2054305 -5.3795 -3.1948419 0.51889795 -9.223081 -5.511229 2.3299088 -6.510959 6.1710496 8.959052 -12.421386 2.906526 5.9140835 4.9312468 -1.3250781 2.2927296 -1.4682329 -14.629567 6.2903314 -6.7435083 -4.672501 -1.2249467 -6.1914473 0.31341892 -0.19985703 -1.4051104 4.752109 -5.2984223 -7.356222 -2.5216281 -0.4930952 3.9724557 4.5597105 -0.9880638 5.111258 -1.1601877 2.7811985 3.3331416 4.241892 -4.2561 1.9931295 -1.9939193 -1.893386 -2.8187277 -0.71243864 8.370928 -4.971382 -6.4125004 4.8298078 7.7204747 2.2382514 1.780767 4.790462 2.808817 1.0613205 -6.0900126 -1.7750459 -4.2227235 -1.1038072 1.5716003 -4.0881634 1.7526754 1.9435993 -3.6305935 4.1940637 1.9405247 2.6673708 -3.9301348 4.854696 3.3024204 0.77215326 -5.118084 2.0416193 -3.6561737 -4.104601 -4.5020924 2.026076 7.7686276 9.188225 -0.3407763 -7.0805483 -2.525931 3.6800818 -0.8331288 -3.0605187 1.6491033 1.6153973 7.520526 0.101995945 -0.14951982 -5.4756413 -3.8066564 2.5257628 1.2055327 2.2795136 4.740442 -3.4940379 -7.1999245 1.2811798 0.40167585 -1.0059586 -7.7250533 -2.9939175 6.2328143 -2.0335097 0.95970696 -2.1067448 2.0410695 1.8664353 -7.7048483 -0.6613996 -5.0200567 -1.6192967 5.3299074 -3.0558932 4.855197 -0.5525279 1.1460477 6.331615 1.9546387 -2.5742316 -6.9150753 -4.329099 8.240325 -3.2151296 4.4491105 9.5757675 0.004413031 2.3640494 5.074848 1.9421469 -5.9546394 1.9037423 4.6126075 -0.5476356 -2.6262634 -7.665006 6.2933254 2.285513 -4.0697184 -0.51241946 2.4082518 3.7748375 14.288151 -7.383799 -4.315332 4.043037 -7.6340184 0.97596854 9.081075 -6.243819 -9.886508 0.7340613 -1.3121921 2.1945047 6.7284355 2.909624 0.70103514 -3.7117133 -2.1523528 -0.41758516 -4.312488 -1.2862571 8.548143 -4.384976 13.880609 3.953292 -3.5232189 -6.0828137 0.43300098 1.5965236 7.151266 -1.2459592 2.6907299 -1.718532 12.537632 1.684053 -9.051509 -3.8823538 6.7655306 -1.3125364 -7.6018844 -3.5822093 4.886722 3.3279035 -7.6928306 1.5352114 1.2725672 -0.07885818 10.674709 1.4492707 2.6334155 -3.4743326 -8.086379 1.227408 3.86018 0.61815935 0.6404187 -5.1036043 -3.5083885 -12.137065 2.5588071 3.0360239 1.4565624 0.010604546 1.9431208 -1.1750696 9.92939 4.4345245 -3.3188605 10.042948 2.3221908 2.9213953 5.11892 3.0206723 -5.4862423 5.4995184 2.699178 -4.4004936 -0.18583882 -9.334156 -5.043024 -0.4187461 -9.340916 0.9394993 7.1677175 -3.4305828 -0.48846528 -1.7673274 2.3443403 11.438152 -0.8219677 -2.0442677 -2.6219668 2.3385105 -4.3627887 -0.2677182 1.2874317 -2.4640167 2.2739122 -6.3909826 -1.6118556 1.4907925 -1.0252135 -4.701087 4.4826202 -2.2405562 -3.7421505 5.5039625 1.127133 7.97402 3.0857728 2.9820852 -5.974635 1.5717393 3.8357747 -6.8510413 2.3869438 -3.894293 0.38980588 -5.8720984 -4.8051186 2.3571894 -6.040123 -1.5715477 1.4373465 4.379984 3.2361999 3.69475 0.42554557 -0.30057764 0.55858135 11.38632 10.591493 -5.611809 4.2422543 7.1363945 2.5990214 0.42299312 -8.00058 -10.4128 -5.0936112 6.2624393 10.375539 -5.629303 6.0637074 1.2367857 4.9279885 1.2762189 5.740555 -1.9849957 7.085626 -3.4746895 1.5259283 -4.3966217 1.6727501 2.5212855 5.674076 3.1639757	Tyrosine-4-azobenzenearsonate is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a L-tyrosine derivative, a monoazo compound and a non-proteinogenic L-alpha-amino acid. It derives from an arsanilic acid.
46878547	2.0595624 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.194121 -50.171097 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384317 45.956272 -12.812313 -22.278004 -3.1344903 -3.0771382 8.4797535 13.752616 39.60373 12.431572 -4.3271093 22.331146 2.1040764 0.57597053 2.7974734 -5.1135693 -2.222965 -19.160936 -24.902996 10.1163 0.83868045 10.132047 -5.275551 26.967743 28.080116 -12.647399 31.077559 23.737514 29.019907 -9.9479 -11.078463 -0.024973817 -8.8998165 -19.901253 17.690063 -22.716095 4.287578 31.919363 -14.740029 10.0845375 12.169944 -6.66594 21.720161 -7.8851137 13.547453 15.58001 -39.22026 10.1967745 -8.32091 -2.4817214 -32.941345 15.722401 9.961726 -10.006123 -23.752474 -7.27049 -12.768489 11.832248 8.5589905 -1.5516043 14.110293 -1.405333 25.005123 -8.973853 -4.3737006 9.894153 24.031647 6.003355 -5.000668 -4.282458 25.200493 2.11481 12.053234 -6.1210012 18.609161 0.3204346 -30.518354 -11.697537 -7.1468396 13.618958 -3.127859 -5.0404596 17.740604 18.947996 -18.369707 10.409451 -25.409372 -5.100913 7.093047 -15.7239685 -15.858015 11.293229 24.18584 36.29303 33.479477 6.121389 7.617489 8.309583 11.112575 -56.88264 37.9809 31.999598 -13.624077 31.404745 16.157513 -1.5883412 -34.95234 29.76728 41.733055 -2.3830907 5.0221114 5.8050356 60.53757 34.451984 -23.611172 -0.36028284 -1.3266957 22.455658 35.98117 -65.50477 -11.672937 26.593426 -46.97025 7.0612655 -5.0505853 3.7048032 -48.15412 18.076216 10.924132 0.52337164 31.407583 41.732533 57.760113 -19.548264 -51.796597 11.8547535 -17.283125 -24.002401 14.191421 -6.6261687 28.287865 32.299274 -30.34785 7.172702 19.232796 37.28698 4.1247616 6.527118 -18.67937 -9.703888 43.99071 33.513733 -13.845727 -17.707195 -8.873531 4.084154 -27.617851 -2.5686355 22.182665 4.896708 -8.550328 -4.9681883 4.289954 5.1901135 7.4795284 39.739742 13.439628 -4.571314 1.3080657 10.02906 20.250362 2.306345 5.1297092 13.823875 -5.9846244 -1.4056214 18.325209 26.938505 3.1059444 -5.7155795 4.7975616 -8.528167 9.210408 11.259712 -15.020298 6.162628 -5.8304744 -26.004091 4.6555266 -0.045393065 5.0255527 -2.1034956 28.742493 -9.212128 -3.917647 22.966967 -19.68008 19.718512 -35.92849 5.823965 -17.919703 8.761816 1.8095535 11.587816 2.4725037 9.785576 -9.744972 -15.341974 7.900283 4.543138 21.73688 -16.586945 -23.263876 -25.805136 -5.088704 9.419131 0.5679301 -14.609623 4.0644054 11.412108 0.9801862 -5.5329385 -10.454316 20.43607 11.494095 0.570155 -2.2280114 7.4868464 10.449651 0.7235651 13.661788 -29.285202 -13.790669 -4.628506 -9.163085 -32.046047 -7.92048 -2.1864784 6.406895 12.965999 15.678796 13.391937 21.078753 -10.2497 -12.089725 -4.15557 14.904761 6.7646723 15.838679 32.535526 -2.9436407 -6.9271083 17.79467 6.812922 -23.224886 20.322279 -17.057121 -5.766675 26.079683 -12.042794 -7.4743595 -10.033823 35.93431 21.327549 27.64293 4.89289 28.239693 3.8109343 4.3329434 -28.15139 0.89404035 10.492613 14.922763 10.671427	Beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) is the dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
71464561	-1.0534518 6.0989585 -1.4562069 -6.041003 -1.6841084 -10.375052 -5.8337436 5.2088795 -1.0594075 3.5166183 8.529957 -9.827805 0.23788543 6.6704226 3.1734579 -5.3814692 1.959253 -0.2734871 -11.974026 5.100505 -7.4239144 -7.4030566 -4.4365687 -8.164856 -0.8573674 1.2154458 0.5981345 7.396111 -3.939817 -8.359042 -1.8228006 -4.4424243 4.214099 7.8549604 3.096441 6.9965105 -0.3231059 3.8722181 4.377429 4.413588 -1.6006168 1.6549608 -0.64320755 -3.0970602 -2.823964 -0.16543669 8.214334 -2.885075 -2.1560397 6.5631347 10.26423 -0.50230414 4.3384805 7.8440814 3.8572283 -0.7283178 -0.9749666 -4.564744 -4.2962184 -0.76342607 -1.0109471 -3.795401 0.199426 1.6575936 -5.2787275 3.186459 3.122781 3.7014973 -1.8030293 3.6897378 4.607579 1.2015047 -7.140625 -2.197281 -6.5072007 -1.0856212 -9.330917 4.8840785 5.755235 7.985871 -4.0491705 -7.4835744 0.20121214 2.5258553 1.6127661 -1.344711 -0.7186716 3.2668948 5.78241 -1.9939029 -3.9776096 -3.6750844 -1.7601827 2.7227201 -1.1270163 0.71423554 3.2403286 -2.1165917 -5.567592 0.14616 -0.045684606 -5.1366367 -7.252254 -3.2565558 1.8487004 -1.5233611 0.016067559 -2.9985118 0.8931539 3.9916074 -6.0002756 -3.147526 -6.077285 -0.56460035 8.611701 -3.823524 3.3611522 1.1091874 5.850072 8.558484 5.929391 -3.1705298 -6.5551343 -4.672665 8.393825 -6.5286765 12.470777 9.125943 -3.3097484 3.170728 7.9722843 3.2268581 -10.978056 6.5092964 11.125275 3.4067638 -1.8962231 -3.5671124 8.908892 7.9392066 -1.8619554 -4.444729 -0.83612275 9.392586 12.424678 -7.017063 -1.162401 5.5170283 -7.6602497 -0.5422381 7.1872864 -1.4049318 -13.758075 0.8490832 -2.5406606 -1.5466486 7.0820923 1.4877465 2.7504454 -8.157012 -6.0137725 0.8323118 -5.0992956 -6.175341 8.44171 -9.873876 12.574996 6.535539 -5.269042 -1.2159475 -0.4794464 0.913804 7.2538586 -0.6025721 2.397754 -2.7779188 9.290212 4.679106 -2.6156745 -2.4803658 7.3534636 -2.615582 -6.203383 -1.038827 3.3780835 -0.3094625 -8.00423 4.899126 2.526981 2.1672008 11.141676 1.8253384 0.06134912 -1.4510938 -8.545622 -1.1051443 1.7148175 -0.52950263 -0.26689523 -4.5705447 -3.5692837 -9.530836 0.92739975 6.452505 -2.4227185 1.1272417 3.7834806 -1.8479474 7.898193 3.530204 -3.2727757 7.1846776 3.4767947 4.262136 6.377628 5.5148883 -4.227781 4.423448 -1.0344788 -0.6210614 2.202957 -7.6843333 -9.173571 -0.63948673 -10.828154 0.019198671 7.883973 -5.356454 -0.33783096 -3.0222712 1.7817887 10.65334 -1.2673783 -5.240201 -0.50134474 1.8237504 2.4933703 -0.6072885 1.5215602 -0.10028368 5.0395584 -6.3671117 -5.8247523 -1.9220616 1.1572198 -4.7680316 6.9253945 2.127801 -4.868404 2.4464087 6.4180512 6.4374695 4.855332 1.8575015 -5.881963 0.7320974 7.4967175 -6.2493963 3.097353 -9.01848 2.3639996 -6.0374565 -5.5781503 4.584734 -5.8519864 1.7538189 -0.20586824 3.7039514 5.906961 3.3572118 2.4476302 0.08614996 5.5647173 13.405998 13.034582 -4.0286055 6.2694073 3.264544 -1.3295975 -1.5813332 -7.7461944 -5.5164046 -2.9732847 6.45297 6.34264 -2.5921242 3.716768 0.20306544 5.8343706 -1.7792289 8.933147 0.6719827 7.319638 -5.3783984 1.8353761 -6.572882 0.69901365 1.06428 3.5562296 2.5567298	Grixazone B(2-) is an L-alpha-amino-acid anion obtained by deprotonation of the two carboxy groups of grixazone B. It is a conjugate base of a grixazone B.
5281607	-2.5657108 3.1073568 -1.3027838 -2.5391502 0.60512376 -7.523699 -6.694732 3.5937557 -2.063124 1.5953679 6.4044805 -7.056255 0.06128008 9.858091 6.6140866 -1.8889883 4.2450233 0.35169488 -9.840561 4.3685484 -4.2158947 -3.5791032 0.6168585 -4.975416 2.6095326 -0.8142725 -2.169847 5.510207 -2.8734632 -3.1465073 -1.9057565 -1.2559538 3.7531075 2.6358922 -0.40270093 3.9908698 1.7255981 1.4833361 1.4840094 -1.291864 -2.1108177 1.4238524 -0.09694773 -5.640486 0.8279463 -1.5805036 8.330041 -3.5516202 1.0365585 6.148304 6.6083903 -0.03492777 2.1417038 3.2755146 -2.5598657 1.0200106 -5.596949 -5.102757 -4.1114545 -0.18456475 -2.286326 -2.1894927 -1.3704058 0.50141656 -0.12243846 0.6946411 -0.24860251 1.9024761 -1.7252715 4.163535 2.9525115 0.16071717 -1.062686 1.0682793 -2.5734227 -3.4513063 -5.868149 9.467853 5.9540353 6.6891937 1.9524686 -3.757217 1.3959113 0.3490837 -0.44631246 -1.0375485 1.1371428 -2.8910797 8.483019 -3.3298795 -0.8169966 -7.7865405 -0.8208131 -0.43957752 1.740351 0.18358457 -0.09631035 0.59068197 -5.7389045 0.2824129 -2.3353164 -5.796018 -5.807157 -1.8733957 4.8547406 1.3353226 0.19609691 -4.1168723 2.5037477 -1.5152732 -3.901374 -2.5219667 -2.3198698 -0.8176328 7.041642 -4.100291 1.5526493 -1.4471778 2.4367938 6.7654085 3.2063801 0.036923576 -4.654231 -2.9896662 7.929404 -5.6687894 3.2208898 5.5885344 -3.0224903 0.4360573 3.3131099 1.4150493 -6.453719 0.15940896 8.785846 5.2159476 -2.7327914 -4.9708962 1.2589815 6.7764306 -2.5623596 -2.224104 -1.1181228 5.6382527 10.731892 -4.883678 -0.34375566 0.006727081 -5.869249 0.047731504 9.75744 -4.6205645 -13.120418 2.4023356 -4.2198567 1.663251 4.02366 0.16672653 -0.5473397 -8.336196 -1.284985 0.109644935 -2.070651 -3.1637366 9.047107 -2.5992322 10.129928 3.5863678 -1.894165 -4.444329 -0.5523069 1.1796293 6.180799 -2.0864892 2.6252255 -1.9471554 4.530835 -0.2621999 -4.626262 2.5279653 5.673799 -1.6554576 -8.126377 -2.4745717 3.2902281 -0.7643867 -6.5398693 3.6682556 -1.1173282 1.2257354 5.9982038 -2.023324 -0.4004774 -0.2959112 -7.3633265 -1.8385192 3.6228638 -0.9078396 -2.5810883 -1.965807 1.2893878 -9.05817 1.1395284 2.6961184 -1.254875 -0.23365383 -0.30387914 -2.6336155 4.808971 2.3298607 -1.5950532 6.8718643 0.6956645 0.97358114 4.121434 1.5164042 -1.5696349 4.735148 -1.8383605 -4.0922084 1.3898164 -8.683454 -5.2344375 -4.135509 -5.797088 -0.3770504 7.6671505 -3.5366082 1.6737946 -5.291371 3.189068 9.341871 3.7605603 -1.870512 -4.3291736 -1.0827246 -2.5205998 1.3169258 0.3460302 -2.4884534 0.35326445 -6.3891687 -5.9084673 0.07875845 0.89611894 -2.6295254 4.006953 -0.7761204 -4.0232267 1.8660198 1.4232692 6.435623 4.020895 -0.31314373 -3.7075713 -0.22175023 3.6402054 -4.5078664 0.9077852 -7.572889 -0.1960186 -3.919493 -5.739433 4.7850385 -7.9606204 -1.065031 -2.058309 0.41816828 0.6944704 5.936874 3.9647927 -2.998065 0.019266337 10.414939 9.305221 -2.2757592 4.162072 5.436661 1.2186263 -1.3799031 -7.5185 -7.016361 -4.425631 6.739408 4.749633 -3.351874 3.6633594 -0.3146765 6.8608522 1.6527908 0.444331 1.0335236 5.6521845 -2.008657 2.8683357 -3.1029365 2.0486507 -2.0572348 1.0900244 3.7079942	Chrysin is a dihydroxyflavone in which the two hydroxy groups are located at positions 5 and 7. It has a role as an anti-inflammatory agent, an antineoplastic agent, an antioxidant, a hepatoprotective agent, an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor and a plant metabolite. It is a dihydroxyflavone and a 7-hydroxyflavonol.
91972292	2.3963037 4.778282 0.80034727 -3.3876445 -2.8300493 -5.684941 -4.982369 0.74905765 -5.307516 4.416175 5.9461565 -7.3367248 0.68572205 3.0330882 -0.77171236 -0.9046368 0.44120127 -0.049083587 -8.016347 3.1836293 -6.5300016 -5.2015634 -3.3165 -5.8874025 -4.5734615 4.6667743 2.08294 8.236629 -1.4884782 -5.444105 1.2694019 -6.502427 -4.3816204 4.154169 8.426866 1.550297 -2.071708 4.5461287 -3.00039 3.7054784 -2.7166352 -4.2763805 -0.03231465 -0.7281521 -4.2392354 -0.51172745 -0.27050868 0.9891496 -0.54073346 5.0930886 5.8776326 0.022170283 3.3567226 3.151177 3.1560721 -1.4300264 1.4343691 1.5641016 -2.7789178 -2.5131512 -0.9863258 -6.1142592 1.0289798 8.840061 0.9211327 -0.82433367 4.225698 1.0013797 1.7881303 -4.375983 0.10033184 2.3954203 -4.8811655 -1.3060143 -0.67416036 -0.55127084 -4.1370573 4.1202474 1.5332725 2.4148486 -3.4113982 0.08418505 0.65447724 5.75089 1.735376 -3.7947347 1.0818301 0.19941556 7.5422873 -3.1204345 1.8872073 1.5408701 1.4675679 -1.4034953 -2.5126579 4.9754453 -1.6155494 2.1040108 -0.9137232 -0.86832786 2.9809039 -0.56541246 -4.4398212 -1.6905107 -0.30262852 1.1216589 -2.7883334 0.34307963 -1.7133175 5.4613867 -3.3117812 -4.5913553 -6.114526 -1.3971329 3.2324007 -0.23921424 -1.1923239 4.594045 5.0776167 4.8893733 6.0516834 1.4712782 -2.70422 1.0504332 4.118359 -9.160134 8.1999 8.22131 -1.9430832 2.9480827 8.029172 -1.2815884 -5.939195 3.7072682 5.3355956 -0.7933868 3.5092354 1.1964322 8.446277 0.8438616 -2.026772 -1.1737026 -0.07844105 3.9353251 5.3222632 -6.383032 0.03954813 4.1085405 -2.5188403 0.108504415 -2.3993826 -0.47072434 -9.354662 0.4590661 1.0424079 -2.2916436 3.5681164 4.044183 7.0038066 -2.0723932 -7.713129 3.103948 -2.138447 -6.1453123 1.7552412 -1.7899318 5.3203278 4.790108 -4.729726 2.5714731 -1.0122085 7.9135404 -0.69819 1.9674752 -2.870122 -0.86157644 6.3474336 7.151223 -4.1733212 -6.8793917 1.417034 2.3393676 -5.089995 1.68439 5.095937 -1.3001125 -2.3097408 0.30428648 3.8637264 5.590734 2.4091778 7.191962 0.23128182 -1.7654437 1.3075383 1.7085254 3.1757503 2.4818895 1.6998758 0.99421346 0.9450407 0.47280365 2.4467416 3.2337558 2.599423 -1.4064944 1.4343479 -1.5369986 1.695512 0.85345614 1.4071025 -2.1775494 2.2913678 -2.852013 1.1285717 1.6322429 -1.5008245 -3.9656155 1.0665823 -2.377242 -0.66756606 0.5033391 -3.0835707 3.3017087 -8.978944 -0.15349245 -5.0019846 1.075429 -4.1804523 3.7133315 2.953017 0.80111057 -0.9292899 -1.792075 4.488234 -1.2872866 5.391628 -1.5556089 -4.035462 -2.498229 -2.1632237 -0.04800231 1.4057117 -1.5651408 3.1621552 0.18139869 -1.8802657 -0.55144155 -3.565862 1.0986553 5.8120356 2.4708352 -1.5311291 3.8208034 1.2415003 -2.0790052 4.2318387 -1.960749 -3.801515 0.22460757 2.8535528 -2.030733 -2.2416337 -2.7747345 0.42012364 3.0069172 2.60151 -1.7647094 6.201854 -1.9077482 -0.6286015 -3.6304896 -1.3786069 0.056887172 4.6533194 2.6094232 1.0017865 -1.1737131 1.4017661 -3.2915127 -4.4379554 1.412019 -1.4821656 3.3418944 6.644076 0.50463045 -1.7997258 -2.0015292 4.9292865 2.7982898 4.133965 0.27502996 6.5057216 -5.556524 -1.3987799 -6.0611205 -0.6826955 -0.501799 1.2418745 2.5667863	Alpha-mycolate type-2 (III) is the conjugate base of alpha-mycolic acid type-2 (III). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.
72193814	7.158305 22.689064 4.860194 -10.818639 9.375676 -27.626965 -3.6864674 19.253271 1.7229357 14.759895 17.26723 -20.618517 -1.3477356 6.072646 4.2427025 -10.211639 5.168197 2.911047 -38.823616 13.76878 -23.782715 -20.436972 -18.022861 -25.542736 -17.515202 12.359981 4.6405067 22.727306 -11.125423 -16.861565 1.2831093 -3.2955492 2.4663417 19.657898 23.08876 11.876467 -0.31764513 28.800072 -2.120089 8.245008 -14.593466 -5.412161 -5.7529497 -8.706446 -26.205229 -0.6601553 4.8807635 2.9008589 -2.0632708 15.613974 24.325361 2.8300111 15.620385 14.372257 21.318707 -10.691323 4.688158 -1.2079068 -7.2979574 -15.503501 3.125524 -20.803425 13.318854 25.611303 0.09112106 -0.81537426 4.8967977 0.45205703 6.7326274 3.068196 0.025143743 5.8352013 -23.63972 14.532702 -2.1807742 3.6800385 -17.38779 13.511999 6.291068 7.3299904 -14.102879 -10.5241375 0.0027330816 13.942499 3.8258333 -4.028276 15.80405 8.632683 25.070488 -13.922163 -2.5489354 3.0674236 10.908207 2.5600245 -4.8884573 -1.0939265 14.511219 -3.0986323 9.875473 9.025358 14.397378 12.907269 -15.454882 -2.8817608 -6.7296715 1.5349921 2.208802 2.8643644 9.453655 28.40528 -21.185328 0.24710166 -17.48465 -3.5538254 14.946514 -4.317496 -3.7759185 5.300952 17.486036 19.959633 24.859259 2.497857 -31.24 -1.0820093 12.9446335 -30.364851 32.83736 22.45779 -3.7348506 23.956158 21.613024 -4.1033688 -20.519802 22.30442 31.190556 -2.6657178 10.817282 2.899975 36.278114 14.495918 -7.418788 -4.8400855 4.5559397 20.066996 35.21133 -32.88571 -10.421221 33.37919 -29.236975 5.6133223 18.883062 -0.052868538 -28.052134 6.8096104 -12.142475 8.933816 24.633862 28.374569 33.734615 -11.802791 -20.228647 2.3417902 -26.428984 -15.134062 13.998786 -9.704492 34.790314 17.794071 -18.080507 3.1155393 9.298284 18.537506 11.475758 -6.12209 -0.6107673 -6.5578537 34.150555 13.041247 -12.053905 -14.705191 2.3554204 -1.8702617 -10.29818 -0.8484925 20.951117 5.4763527 -3.5481615 -3.8943295 7.816822 5.4881654 17.258242 20.87927 0.35336608 -5.014119 -5.382931 9.085563 2.8148284 1.6537263 1.2841462 -0.99648803 -12.893206 -11.385477 14.750492 18.078175 4.806276 -3.1956494 2.8217504 -3.6702995 11.991605 13.769107 2.0993004 3.8782103 4.424859 -2.998919 0.4540695 11.420646 -11.661729 7.3989973 18.684223 -5.1415014 -6.461383 -4.454832 -10.711299 11.707085 -30.235857 -8.671352 -10.081011 2.4697595 -3.5492523 4.401914 -0.64127487 13.97706 -11.206783 -8.552066 0.16461883 1.9195625 25.902082 -2.9854827 -6.792912 -4.1071534 5.167644 -2.4618611 1.5999577 -7.2139106 15.762296 0.9815441 2.8029497 -11.452409 -7.1784735 3.8697903 18.649689 7.486995 4.1651654 3.2430866 -2.35154 5.8850336 8.833931 -26.156443 -10.6450405 -5.0615563 -2.316772 -13.612517 -4.4376097 -6.064654 10.859538 -3.7388918 9.187299 -3.1095557 14.757416 -8.713948 -3.6353467 2.457338 12.524941 -0.9872896 22.803762 13.836159 -7.228398 -17.035906 5.6862736 -1.4141829 -2.6082335 -7.6083083 -9.790677 -0.8988668 18.871517 -7.16633 1.1828486 -6.4167023 13.397058 -1.9055426 19.533453 -2.590547 19.398727 -6.5304027 4.547435 -24.327438 2.0283797 7.8150783 9.880398 11.562342	(R)-3-hydroxyicosanoyl-CoA is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyicosananoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (R)-3-hydroxyicosanoyl-CoA(4-).
86290049	-5.809548 10.914221 -1.9284419 -14.70781 -2.3245153 -24.379375 0.6399437 9.332004 -9.837501 10.10019 9.972114 -19.270428 -1.1614412 -1.347655 -1.1397783 -10.697161 2.9836547 -3.1497622 -25.209757 12.069409 -17.70615 -16.923656 -11.683542 -18.837042 -8.444448 10.985389 9.659938 11.690308 -5.017935 -21.518175 -0.06637264 -6.4710207 -0.57332194 19.915993 13.520612 10.717172 -5.600334 16.078022 1.2535254 17.297836 -5.86294 -2.5958745 -5.5204406 -3.7486184 -20.958405 5.36584 1.4319416 5.1845307 -7.73774 16.278973 15.782104 2.434029 6.285797 12.748185 15.291368 -1.6381165 7.9058175 2.4819078 -4.179988 -9.071496 -1.0143346 -9.185077 17.7239 14.261723 -15.609637 9.613473 11.085323 5.0764256 -0.9139359 -0.16266873 4.057046 12.739407 -22.43732 3.0035224 -10.731439 -4.9272146 -12.459149 0.927214 11.343095 10.88408 -18.948027 -12.549301 -7.3239813 14.665709 12.626472 -5.878631 10.564209 14.899973 18.359434 -0.96208656 -1.7946494 1.6992959 -1.8944244 11.020653 -7.6151237 6.3395987 5.3124466 -3.3492987 -2.4552124 4.849055 9.293494 -0.102813296 -16.606161 -9.064792 3.255588 -5.20554 -5.162988 4.81341 -2.2706437 21.279324 -17.14858 -6.909957 -18.697424 -3.167267 7.81778 -8.259121 3.0112274 15.937083 6.0103436 19.662996 11.7832365 -1.487344 -13.691885 -3.081679 11.977813 -24.077856 29.283722 24.636654 -3.2705529 16.283745 26.052313 1.2957044 -24.734304 22.762459 26.79124 -4.455371 -0.19582745 -2.8288674 34.210148 4.4674654 -11.3138485 -4.914498 6.617054 14.023464 26.182617 -25.090261 -6.236634 18.02977 -18.600603 0.123786025 8.396698 -4.3294353 -19.381672 9.556725 -3.1044974 -4.9766984 23.988756 10.571727 23.397188 -11.902649 -23.637392 0.7549588 -20.08008 -13.634975 7.4053864 -14.8569765 34.297523 16.590557 -14.73427 3.0655947 0.54137194 13.196426 11.08082 5.5536127 -1.1370263 -11.8752775 32.752975 26.767462 -26.943954 -20.716171 10.98122 -4.6375275 -17.348057 7.826299 13.552794 1.6214029 -8.603648 8.19584 7.8575964 7.472157 23.342741 16.467264 6.993097 -6.1245728 -2.5885062 5.6115875 11.771019 7.2309422 1.972728 -0.47689632 -6.1752367 -12.658175 6.6751156 12.751739 1.681915 -7.5206704 13.530627 4.8716593 7.989084 10.923792 6.7073355 8.562933 8.961446 -0.44776493 10.847001 10.499672 -17.995625 4.32771 9.944883 -2.6993082 0.16385674 0.566383 -11.937741 10.012398 -26.409573 -2.9929955 -5.051321 6.7076955 -11.407765 7.1630354 3.7040148 8.080636 -17.707003 -5.3426895 5.3422174 7.875809 8.269099 -2.3316112 -6.840508 -0.6460894 6.4055176 0.69349146 -5.2678237 -5.8348002 4.961489 -7.4877577 2.9212482 -3.41446 -14.671447 6.729587 21.236277 8.089138 -0.40028593 15.807744 -7.053684 0.51904976 15.762694 -12.412069 1.5670012 -1.9304105 3.555653 -15.388488 -2.997523 0.30751777 3.3915064 4.586965 13.00014 8.082231 18.484966 -5.963251 -4.9524755 0.5463277 7.6008306 9.826921 22.302303 2.805254 -7.411815 -2.8841207 -2.400282 -4.2697425 -16.306982 -0.8416509 -4.0672836 2.7239583 17.84037 -3.1913729 3.1513364 1.9530566 10.996036 2.5557985 21.416117 -8.464003 19.105879 -10.727092 -3.7632208 -24.216032 4.5605164 5.032752 20.370552 6.076335	Albomycin delta1 is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).
9839212	2.3248792 3.7132258 1.8403634 -6.857239 0.61073023 -5.0476546 -3.0913486 4.3396616 -5.6872797 3.5988388 6.593106 -8.001157 1.8571657 -2.6224794 -2.146541 -3.778897 -0.8477166 3.4738417 -9.569389 0.79184437 -4.516893 -3.79992 -0.3086183 -10.577352 -2.503589 5.8613977 1.2043768 7.178388 -4.922089 -5.340374 1.1237749 -4.310624 -0.72076106 4.697905 7.308325 5.2674994 -3.7314363 10.474935 -0.81178105 6.2084684 -0.97862774 -7.086136 -1.1998477 -2.0986266 -7.897776 0.972131 -2.3860714 2.6624575 -1.6183553 5.314703 5.940903 3.1570957 3.8267286 4.172482 2.7277768 -5.182899 1.0746672 -0.60790676 0.65564257 -3.538452 -1.8704247 -8.279999 2.4772196 10.918732 3.0749469 1.8424897 0.46260676 0.19229034 2.2193654 -1.9545003 0.4722722 -0.55619514 -4.636563 3.3043625 -2.635565 0.5774216 -1.5917675 5.35394 1.8287855 2.5664036 -6.4753265 -1.3558042 0.5532151 6.855609 2.8 -0.85051924 2.009934 2.190283 9.915698 -4.430158 1.6586148 4.3247485 3.9226413 -0.40067166 0.23941866 -0.34985512 0.876872 -0.010456488 2.579839 5.6229415 5.15906 3.643935 -4.0635796 -1.0089588 -6.2942023 3.5860977 1.397177 2.1695569 2.7908165 5.764764 -3.5974348 3.1530929 -7.8009844 -2.6309195 1.6301137 -1.0478882 -1.7763343 4.7086263 5.441189 8.25158 8.844368 2.4369905 -5.029455 -0.62444764 3.3140998 -11.735645 6.342632 9.329402 -0.068132 4.3450522 9.488923 -5.5831337 -4.0951347 4.1622415 6.3987417 -2.3500924 2.9978383 1.8208034 11.961952 0.23474357 -4.7671227 1.4001131 1.1717157 4.414741 9.616852 -13.377142 -5.1072187 9.529586 -6.6881356 1.0262125 2.0893207 -0.34466136 -6.3286347 2.7977743 -3.386568 2.8844953 4.365347 8.463028 11.293506 -1.5793977 -7.9795713 2.204249 -3.6447463 -6.1787677 6.3195105 0.03215494 5.923464 7.87609 -3.4078763 5.2036033 2.1166353 7.9160957 -0.47325927 0.8347509 -2.393282 -0.19280976 12.249596 4.528423 -9.710763 -10.596543 1.2534087 0.16206327 -4.992249 0.4941829 6.6884 3.6467822 -2.2062986 -0.18165463 4.28575 6.6322274 2.7645414 10.334967 -1.4076318 -1.4922563 0.006836809 2.978649 2.4405832 4.7693806 4.7467756 1.2591195 -4.7239814 -0.9751233 2.9806376 2.485423 1.7443829 -6.090927 1.0449558 -0.8484527 1.3067985 0.2158207 -2.9088042 0.40643105 4.3964214 -6.764944 0.89085865 -0.7044703 -4.907464 -1.6739403 6.8491597 -2.9520426 -2.98288 5.830589 -4.648831 4.843575 -14.83645 2.6829665 -5.231163 -0.24509236 -5.6437626 6.5818443 0.61607945 2.8968685 -4.164523 -3.9278855 0.85242796 0.13367203 8.278432 -0.6282813 -4.2205553 -0.8446614 -1.1113937 -2.6795282 2.8557386 -1.9791348 2.5395463 2.9459233 0.3519538 -1.7665517 -3.8820848 6.642681 5.246669 0.16023764 -1.3087997 1.9998851 1.3472457 -3.0526023 5.951767 -6.705918 -4.562246 -3.2198248 0.81857973 -5.2084336 -1.0677037 -3.2627504 4.471219 0.6781384 3.3137605 -3.8714623 6.72635 -2.7433827 -4.5749254 -3.288983 0.830842 1.9895015 0.53317666 8.409654 -2.7787828 -1.9605685 5.3087993 -3.6826828 -5.856197 0.2816428 -2.5752826 -1.2502309 6.9530973 2.754248 1.3359406 -0.13367349 5.585738 4.8496323 7.031811 1.5572946 4.478238 -1.0743794 2.326814 -6.2175775 4.078909 0.39409232 3.1720972 4.4531446	3-dehydrosphingosine is a sphingoid that is the 3-keto analogue of sphingosine. It is an amino alcohol, an enone, a beta-hydroxy ketone and a sphingoid. It derives from a sphing-4-enine and a sphingosine.
13837	0.05413486 -0.2997177 -0.6412336 -0.23508072 3.8364744 -0.3741536 -1.0778753 -0.5685614 -2.3059008 0.7329558 3.2075064 -1.9354897 0.24571127 3.4710605 0.48862267 -0.96023005 -1.7691905 -0.3671641 -5.3267155 0.8505606 -0.29997402 -3.2919521 -1.1419611 -0.051356852 -1.9817952 2.5988035 -1.6184764 3.0682907 0.65050393 -2.979341 -0.83218056 -2.2438953 0.1484561 0.7834953 1.1477879 2.6059692 -0.78962624 4.57858 1.0280159 1.150149 -1.4789896 -2.0515141 -1.494479 -0.26636428 -2.549738 1.4373786 2.2148602 -2.3892138 0.46213144 -1.0010273 0.94555795 -1.47737 3.1852748 -1.3426368 2.851836 -0.30219796 -0.102702096 0.15666477 -1.2872003 -1.8135002 0.41782528 -1.4276832 2.314561 1.9427065 0.15697739 1.7249634 0.2005791 -0.43691713 0.4442062 -2.3042326 -0.5112832 1.3269867 -0.711567 1.0994588 1.3775175 1.1966647 -1.60941 0.4229224 1.3125421 2.3262389 -0.047308475 0.8763451 -0.19321331 1.256648 -0.20288673 -0.97385824 1.8598623 0.90033627 2.9266996 0.9796604 -1.5419372 0.7464907 1.9670267 -0.9673533 -1.9908578 2.1625612 0.48071256 1.447234 0.7550999 1.4179722 1.1598148 0.053382445 0.36315465 -0.03909227 -3.0378141 0.940516 -0.45218042 -2.1521516 1.8798857 3.652213 -2.674563 -1.2086533 -3.0944695 -1.1906178 1.9701099 3.644569 0.35233784 1.939793 -0.6733347 0.96255505 2.663959 -1.3332597 -1.4142694 0.61441326 -0.115856454 -7.2445445 3.3466406 3.6145058 0.09876786 2.5837812 1.784323 -2.8204463 -1.7148082 1.1768852 0.56934625 2.509185 1.7030251 -0.209584 3.5834637 -0.30385286 -1.6163657 1.9569583 1.3008071 -0.12076595 2.4452193 -2.6458004 0.327745 2.3959808 -2.127658 -0.34033823 0.79131323 -0.6535704 -3.9453256 0.3896336 -1.3816812 1.5691826 0.09606117 0.79626715 2.9097865 0.15803114 -0.11308718 3.3354363 -2.0007756 -2.384902 2.2051198 -0.8880144 0.44377685 3.584802 0.14785735 2.1751702 2.6692765 3.3486795 0.9517637 1.8740168 1.0046246 -0.22938131 5.197091 -0.37139577 -2.9232874 -2.3825393 1.1864549 1.7074236 -1.9912838 -4.352989 2.4975986 0.8336494 -4.3465524 2.0397823 -1.0391898 0.85977083 4.3244476 3.5249665 -0.3910564 -1.3524787 0.42264813 -0.3602388 -0.30922022 1.5480059 0.8067075 0.38313648 -0.2760533 -1.1994898 -0.0049120635 -1.5007337 2.2659926 0.15535577 -0.05873295 -0.35840905 0.97270787 0.29803416 -2.072679 1.0685447 0.5522218 -1.5017744 -0.32229638 0.48491648 -0.53755957 1.0884893 1.1169055 -0.48294067 0.42903262 1.0302789 -0.9488116 -0.7045508 -1.629918 -1.9239486 -1.253475 -1.6251948 1.8506615 -0.0807284 2.9751 1.0076772 -0.15621492 -1.3279737 2.059603 0.9279988 1.444377 -0.3495111 -2.5801933 0.6435067 -1.206014 0.72604376 0.85184777 0.39909816 -0.23745042 -0.42569035 0.19010694 1.3125937 -0.61537004 0.37578532 -0.7019745 3.1666229 1.1458883 0.59297866 -0.4682482 -1.2041854 1.0208957 0.74292094 -0.79434294 -2.0304205 2.1019802 -0.6746668 -0.6614343 -1.5418749 2.7710729 0.42010617 0.9538835 -2.2228577 1.8261669 0.34344417 -1.7401856 -0.38089713 2.0691652 1.6907246 2.3488362 -0.14719741 -0.09999527 0.65614253 -0.19682464 -2.3853164 -0.8735054 -1.6070714 -0.8531349 1.0522857 0.62963533 1.0884953 2.1319458 -0.18523571 -0.2266474 -0.10481614 2.4393215 2.490722 1.0385773 -2.086781 2.604487 -1.8673272 -1.2591233 4.3368983 1.4119891 0.82591	Chlormequat is a quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has a role as a plant growth retardant.
25245524	1.9669923 2.0127044 0.67514473 -2.7942622 -2.9831078 -3.8695 -1.5983193 1.5169481 -2.2981384 2.4660373 5.753148 -2.3192494 3.346898 -0.821754 0.95301664 -2.3553827 2.2277272 -0.1526881 -4.3436584 2.3550427 -1.2727846 -2.8019156 -0.5111318 -4.537786 -3.2692409 0.56505686 3.193291 5.566159 -2.4806361 -3.6426713 -2.1103873 -1.1879668 0.259641 2.558983 4.374205 2.7766588 1.6910199 1.6941156 1.6550275 2.8984053 -0.09730713 -0.096310765 -0.37493145 -1.3137807 -1.5083135 1.9816132 0.21508005 -1.4704311 -2.3202305 -0.53571314 3.4527605 0.7693365 -0.17047097 2.1385486 0.6698511 0.5347896 -1.7778181 1.3029443 0.7494604 -0.88842547 0.895265 -0.24694794 0.23411483 2.091878 -1.9914234 1.8278325 1.9366595 1.6125855 2.9066021 -2.7314746 3.1993887 1.8642993 -3.7430325 -0.82200444 -2.4463747 -1.3144629 -4.8750463 2.0303996 2.610824 3.2696002 -2.589186 -2.1908493 -0.7500303 2.8521173 1.234361 -1.9374019 -4.435427 0.037537485 1.91308 -0.29873714 -0.21280621 -0.019423231 1.4783244 1.8917042 -1.2001956 -0.4651177 0.7418021 -2.4758239 -2.5169435 0.31273553 2.392705 -1.3251468 -2.1307309 -1.6979488 -0.7951833 0.91966516 -0.82840025 -1.0979785 0.96020526 0.91727597 -0.43729836 -0.6330251 -4.007874 -2.724869 1.3798215 -0.17255452 -1.8812016 3.2971132 1.2294875 3.1852338 2.6726573 -1.8106644 1.9002334 -1.5499121 1.5342935 -3.6439552 3.189874 3.354674 -1.9968992 1.0530337 0.7509735 -2.4718654 -4.22162 1.6618811 1.9576902 -0.1916112 0.8922758 -1.7744784 5.18611 2.0524273 1.2721591 1.0285208 0.09554018 1.965804 2.548547 -6.496094 -2.7496977 2.9763258 0.13601343 -0.8058707 -1.2237083 -0.6905801 -2.1324568 0.36167252 1.6355884 -0.22849555 0.054971866 1.7906256 2.9245954 -1.8741497 -3.4214087 2.2489839 1.5927267 -1.1723484 1.614433 -2.0272126 2.7810664 4.0365753 -2.2622445 -0.04632145 -0.5536545 3.8330948 0.263278 1.687436 -0.9207376 0.20265397 3.4119997 1.37219 -0.23271784 -1.3165967 1.9543972 -2.4441612 -4.0971317 -0.47739163 0.97617733 0.17071295 -4.0230575 0.5822266 -0.9264912 0.82145834 2.97479 3.2129433 2.1511443 -0.41495743 0.8138298 2.2929492 5.520782 -0.99182045 1.8752931 0.73095876 -1.3603295 0.3992063 1.2150023 2.0667508 -1.240036 -1.8304948 1.9240539 -1.7746198 2.5101895 -0.81109023 -0.8478136 1.884763 2.6242363 -1.6825445 3.7172818 -1.6468601 -0.7945366 -2.5760999 1.5390756 0.8767516 0.70951504 3.4630082 -3.6701612 2.2493188 -2.6995802 2.658922 -0.98179114 1.2687713 -0.28203753 1.586144 0.8761519 2.41577 -0.520172 -1.0342448 -0.44793147 -1.9526118 0.40894783 -2.2608075 -2.682412 -1.8153802 -0.6356072 -0.8636411 -1.0598283 -0.4918665 0.28167015 0.28040326 -1.0326804 0.97657454 -2.2321665 1.0888158 2.062062 1.2277203 -0.40727943 1.1456132 -0.55999696 -1.5032376 3.3572278 -1.2037616 0.23605691 -2.503719 0.7787845 -2.1240025 -1.6237904 -1.4451745 -1.7542137 1.8930129 4.077661 0.08114949 1.2597773 -1.6399876 -1.0523599 -0.47491267 2.0025167 2.8760867 -1.2399173 1.4988244 0.082004845 1.2014233 -0.91483665 -0.576856 -3.9387364 3.3896217 -0.64501774 0.40385863 -0.2553911 0.7163405 0.2760128 -0.1902007 0.8347843 2.283876 2.2542598 -0.29857183 -0.62980855 -0.8315418 -0.5720196 -0.59060025 0.17723876 0.28118768 2.1322474 1.636895	(2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid.
122198217	6.025619 4.112945 -2.404966 -2.315975 -3.2009184 -12.146702 -8.15386 1.2197949 3.6808805 11.112026 10.632191 -6.761565 -3.4299212 11.031225 5.8780766 -2.6763077 7.97384 -3.1723595 -12.6672325 10.078282 -11.548328 -10.259838 -10.386082 -3.094755 -9.5610285 0.2211577 0.46133864 16.825066 -6.634966 -4.8830743 -2.4105577 1.2342664 -2.6546555 8.2881 9.992053 1.6417485 -3.8914037 7.667193 -7.140387 -1.5747821 -6.0567813 4.0446334 14.415691 3.9077234 -2.0537279 -3.5084288 7.5755653 -5.6379056 -6.670181 8.851284 7.6474404 -3.8149667 10.027634 1.4435514 1.9349272 8.957681 -3.054779 7.085335 -4.3921685 -0.9612414 8.438346 -6.4772353 -5.5488157 8.463122 -8.119053 -1.2698328 2.8309405 3.7413604 5.0395765 -2.2173467 -2.3761613 1.0467488 -3.3889 -1.347911 2.342144 -8.966179 -7.3449774 12.641924 7.372768 8.989114 -2.138208 -5.1050553 -1.8801354 7.849635 2.2270074 -7.946219 0.766196 -0.42237526 14.433122 -3.920801 4.261436 -1.0659995 -7.047542 5.528973 -3.219946 5.5532722 5.1251144 -3.2448802 -4.9677396 0.65616906 -3.61489 -7.840925 -11.775658 1.6216375 5.1203303 3.32328 -9.622621 -13.528753 -4.1921763 8.030911 -15.883813 2.7752287 6.360402 -0.36510843 8.483644 -3.4565861 0.43978947 0.011989504 3.6304855 11.994176 7.696559 2.1386442 -6.7972364 -8.425949 10.821806 -12.27011 13.544055 2.7469552 -3.4006615 10.030364 5.5202494 -0.42153084 -8.038241 5.7323737 7.5892596 3.287126 11.535497 1.6284075 8.57015 8.770994 -8.964103 0.71471107 0.0318615 3.250294 6.6527457 -5.1947417 -6.911804 8.881271 -3.7164128 0.45006436 -0.11836625 -4.7032294 -0.31358975 -3.675383 6.373939 0.43179214 6.6088324 3.5252724 7.2676697 -1.3742942 -9.36087 2.2263443 -10.508838 -0.1296418 -10.477451 -5.0382257 9.8873415 0.6117122 -8.6694765 -2.544294 4.805354 5.091756 3.839652 1.0917357 -2.5595472 -1.203185 4.497427 13.149987 -1.0032951 1.7481774 -2.8061256 13.88023 -8.8552265 -0.47890538 6.162455 2.4216642 -1.0157133 0.955405 3.486393 3.9612408 10.034304 10.398758 8.19244 -2.80786 -0.30961537 -1.4608669 9.980522 1.2645874 0.16843948 2.1379325 -0.7083651 -7.1333113 11.594365 11.566356 7.464355 8.780024 1.6166853 1.854937 2.5138764 11.137645 -3.9467533 -2.719049 -7.7856145 -5.530084 3.4138148 3.059952 0.8750937 -7.7415915 -3.4222574 0.42582262 2.7639375 -4.730648 -7.6749363 1.5945433 1.7251815 -10.256432 -1.9435036 3.654547 1.4019183 7.189084 -1.0879713 3.295395 5.945843 -0.49030587 2.3688786 4.088787 7.0122848 0.68914676 -4.0944033 -8.991158 -3.5393798 -3.7532022 -3.5263658 1.4547776 -6.2537994 0.045524016 4.7220345 3.6639946 -2.4901779 -5.7966104 1.1513097 3.8145618 -0.23685554 1.0950594 -3.4228983 7.1053767 5.6488347 -7.167972 2.8737204 0.76085114 -4.494098 0.24765925 -1.9077129 -0.37960297 -5.837002 -8.46987 -0.10267942 0.20863634 4.4786024 1.328458 -1.854044 -2.0782008 -3.3897858 12.794952 13.153523 -2.3757381 -1.0250342 -5.5393295 1.6038295 -8.078698 -12.032944 -5.6237264 -2.5943031 3.9109092 6.7429185 -12.18323 -6.492447 -2.5162916 13.965698 5.285851 8.763431 -4.150142 15.754481 -1.0318228 -2.548044 -11.345219 -0.19748883 -2.8548236 6.24498 6.8767896	21-hydroxypregnenolone disulfate(2-) is a 21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate. It is a conjugate base of a 21-hydroxypregnenolone disulfate.
91846734	-9.683183 27.119658 11.7506 -10.072434 -11.5225 -61.90417 5.121351 -3.9883626 28.087753 13.752446 7.943472 -16.232183 -25.401953 12.032995 10.222149 -0.38905215 18.722242 -23.80978 -70.89922 38.76266 -20.437733 -57.353725 -36.763058 -18.616201 -22.069696 9.502036 16.41214 24.842392 4.130986 -24.108759 11.955587 -18.459475 3.922556 31.393784 47.206463 8.985405 -18.07277 32.54463 1.6442498 3.9645004 -34.134434 18.812576 4.477018 -0.6999518 -13.036165 -0.3158367 -3.0814428 24.978308 -15.381866 59.7386 29.293512 -7.812171 28.923563 12.044889 39.060963 6.62591 -4.480399 41.983692 -9.775877 -10.167431 22.19698 -26.07793 9.755695 31.122974 -24.357405 -3.234813 25.636297 11.3775015 0.94718707 -21.265297 2.131362 16.448002 -38.895626 6.685834 -0.48376536 -16.200235 -47.05216 33.05975 4.665783 12.852004 -35.205444 -26.63383 -15.803825 13.521612 23.087952 -16.770926 25.721241 10.647897 33.592808 -3.6295054 -0.735991 -3.3320475 -2.0374808 18.351719 -7.2024918 4.6846333 26.710398 5.2233167 -10.509401 -14.224262 34.17851 -6.0497556 -44.640102 -12.086705 24.906809 6.5055356 -16.612318 8.670063 2.068746 24.422325 -24.064556 9.050497 3.8767517 -4.3123126 47.05069 -29.417334 -16.117897 22.33207 32.19419 24.791637 20.42103 12.481016 -35.930218 -12.200626 27.851702 -53.206413 46.670105 37.705376 -36.20577 25.708635 0.744597 23.462324 -53.806934 51.068665 67.84155 4.683669 8.817934 -8.668913 65.794975 39.285896 -22.823698 -3.9677312 7.809326 20.412567 65.549286 -40.060303 -23.91549 50.333416 -31.141798 3.8640327 13.08049 18.93567 -38.301792 14.748474 12.617453 14.71215 60.828125 35.402645 59.935654 -16.247135 -57.480865 -4.593947 -31.232346 -3.7250557 11.037888 -11.470939 83.71063 21.648972 -39.813736 2.8682306 22.031816 32.993366 29.765617 -8.897933 -14.296823 2.3360603 58.82162 52.464264 -16.9619 -10.985424 -27.712946 -1.2116345 -35.76501 13.211729 7.9500837 -2.2490666 3.5897994 -15.076469 18.106073 1.5849466 27.884176 21.176964 13.911737 10.70276 6.1241703 23.70166 19.633064 7.0568423 11.358845 4.1728373 0.056608316 2.7488034 19.265749 40.274937 18.111298 -4.8099146 4.0519376 -3.7357044 3.0446093 22.852888 15.347483 -6.490474 -20.825268 -7.0772552 -5.783128 24.071875 -14.386991 -4.8609357 22.085037 -11.873474 -0.784954 5.0524044 -9.799469 36.627766 -27.343233 -23.830189 -27.069925 23.30421 2.5250864 23.692984 3.801861 10.899883 2.4045198 0.025631845 2.4143429 -0.9118192 26.123615 2.0140936 -48.121826 -28.957502 -3.1069486 0.57309186 -4.0298967 -8.519462 27.91097 -0.23711959 -0.49501956 -17.090034 -15.179302 -3.4155517 19.883266 11.777049 -17.964413 19.849466 14.706734 18.670958 6.753285 -38.081863 -14.948652 11.736863 -20.184263 -24.261724 8.776832 -1.5850444 5.988459 -10.961985 23.278324 15.99234 36.036907 -16.278816 6.283728 5.3120413 -4.1511345 7.021976 48.314903 43.39858 -9.12135 -19.756073 16.78842 18.728392 -5.51479 0.50529563 9.503132 4.777552 32.617043 -26.393673 -20.778048 -4.7805314 36.690247 6.928791 27.458094 -31.204931 62.029896 -13.208367 4.8091326 -59.219875 -11.252744 -14.423072 31.35445 18.822844	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino heptasaccharide consisting of a linear tetrasaccharide of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->4) and (1->4), to the galactose residue proximal to the reducing end is also linked (2->3) an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl trisaccharide side-chain. The carbohydrate moiety of ganglioside GT1c. It is an amino heptasaccharide and a galactosamine oligosaccharide.
439501	3.4926322 10.77534 1.0189866 -3.8737328 -6.083085 -16.35178 -5.588188 -2.804568 11.135498 10.741587 6.9347496 -8.3427515 -9.643377 17.298628 5.9891596 3.2529304 17.122917 -6.1439734 -23.65502 12.226772 -6.3135676 -21.352064 -16.54173 -0.05746737 -13.56301 2.1307685 -0.1666337 16.54924 2.5314226 -8.510477 3.4060667 -1.4857839 -0.05811912 9.604117 20.364796 -0.48356116 -4.3043146 12.414297 -5.737744 -1.3635777 -14.48035 5.4883623 13.0803585 -1.434622 -0.6668403 -2.091891 1.1460047 1.0993359 -4.9169455 14.547399 10.404532 -9.117301 9.197658 -2.1381233 9.533604 9.859269 -5.1524606 14.025309 -4.6612806 -1.1225109 10.688288 -10.493312 -4.635292 17.120329 -5.840123 -4.5231915 4.7212734 7.0616245 0.27657482 -7.7206135 -5.9942884 2.86146 -11.0304575 3.2023988 6.3581185 -6.550141 -9.646157 19.409048 4.735415 6.8083863 -8.28792 -6.001441 -1.0903232 9.798884 3.529641 -9.564017 10.40421 -3.966841 17.496952 -6.356276 4.179962 -1.9348829 -4.7311826 0.9469382 -6.285799 4.5944705 3.0811434 4.215004 -5.4806304 -5.6439285 6.6291757 -10.350504 -16.792135 -1.1106389 15.596571 7.820746 -6.7769194 -7.537442 -4.784229 11.191553 -13.071406 6.8084373 10.367635 -1.7140946 19.700142 -10.817055 -4.3772235 0.99505997 10.706184 10.028065 6.335425 4.797855 -12.491345 -3.4055016 11.587293 -21.45658 15.631496 8.944337 -11.85088 11.970047 0.38067675 5.350251 -17.480833 10.338068 23.5675 7.499373 9.274506 -0.5549324 16.205332 14.657696 -8.75453 0.7447092 2.0273414 3.9894884 10.662387 -7.9006743 -12.169255 12.40349 -10.729972 0.34042332 1.7977148 2.1434453 -12.666656 3.9872096 3.7770262 3.5341358 16.533918 8.261429 14.240259 -6.1080503 -14.221789 1.7389832 -10.193404 -2.5038378 -8.8700695 -2.939552 27.591778 5.4814634 -13.817692 -4.715439 5.4582767 10.120789 6.2779913 -1.6838162 -4.791876 -1.2225052 6.566384 13.055259 -3.6006718 4.746246 -11.451576 4.83098 -16.637447 -0.6260429 4.4277735 -2.2404883 -2.5662758 -1.5883274 3.527246 0.0702835 11.088236 8.161653 5.4361725 -1.9895808 4.6682086 6.0398493 11.029574 -0.41770145 2.767658 5.85532 4.5250993 1.0630193 7.1812773 14.909919 10.406661 5.016391 3.9985049 -0.95331573 3.5514188 11.966039 4.1221757 -1.9459217 -10.414967 -10.43678 0.18862656 5.545006 0.13970342 -2.5693474 0.022900254 -0.057479337 3.4448452 -8.673046 -2.347603 4.7185717 -1.3417537 -14.852278 -6.854107 2.9836025 6.1934876 4.976583 1.2101641 0.2882439 8.261968 0.58478993 -1.1466504 4.2580748 6.1644197 1.3297098 -10.040435 -12.883785 -8.037501 -3.6140323 -9.370371 3.973342 0.23286407 -3.0020049 -0.9177453 2.4389129 -4.926088 -8.528357 5.886872 2.1576414 -6.178432 6.7539907 3.8037653 10.437024 3.3692234 -9.923385 -0.76146215 4.6081133 -12.375698 -2.2158203 -2.1845987 1.749343 -3.6867146 -7.952717 5.4026923 -0.3222143 8.703096 -2.7607296 1.7919749 -0.80870473 -5.464834 8.951316 16.905718 5.930675 -3.7878695 -2.6459455 -0.98024 -2.9477718 -11.19568 -7.0454273 -0.71336305 3.1474216 4.411647 -13.264112 -15.031181 -3.4960594 15.290173 6.0259523 3.2747045 -7.016273 24.147034 2.0851583 -2.0678236 -19.925774 2.522573 -6.048829 7.5993476 9.668611	Ouabain is a steroid hormone that is a multi-hydroxylated alpha-L-rhamnosyl cardenoloide. It binds to and inhibits the plasma membrane Na(+)/K(+)-ATPase (sodium pump). It has been isolated naturally from Strophanthus gratus. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an EC 2.3.3.1 [citrate (Si)-synthase] inhibitor, an EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor, a plant metabolite, a cardiotonic drug, an ion transport inhibitor and an anti-arrhythmia drug. It is a cardenolide glycoside, a steroid hormone, an alpha-L-rhamnoside, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid and an 11alpha-hydroxy steroid. It is a conjugate acid of an ouabain(1-).
504166	2.5079293 2.1489878 1.5439653 -5.490539 1.1002921 -3.3035734 -1.8410699 4.7153454 -4.4437356 2.648979 3.9964306 -6.2393775 0.82265294 -3.1622145 -2.3000376 -4.126051 -1.6653383 3.6751592 -5.6954923 -1.0207955 -4.8265414 -3.1119816 -0.18737592 -10.0779295 -1.1841755 6.2660766 0.72201055 5.713468 -4.170911 -4.4663067 -0.25238568 -4.815781 -0.14768787 4.6941247 4.3106065 3.9592927 -3.8090475 10.881228 -1.5482513 7.0321045 -2.4444664 -7.1807656 0.32613948 -1.2505082 -7.387603 0.24689473 -2.1282158 1.9559729 -0.6575058 4.2277293 5.5758443 2.6321058 4.609192 5.202416 3.4413319 -5.073894 2.0457544 -2.2220387 0.3447205 -1.7862875 -1.1420784 -7.852644 0.3485235 8.764819 4.9400744 0.326785 -0.71792334 -1.3923389 2.6925313 -1.9288617 0.095652744 -1.5533357 -3.622731 3.534847 -2.282792 -0.22866577 -0.19488178 3.3170257 0.34570608 0.5321168 -4.7301664 -2.613088 -0.019214727 4.8216643 1.6321061 -0.13582566 1.8753073 3.0187807 7.3061056 -3.8135972 1.6539826 6.1398945 3.5516553 -0.75816387 0.16471478 -0.5644503 1.310198 -0.26099288 3.9527268 5.455177 4.0221205 3.0763597 -3.6418612 -0.5976063 -7.4707384 4.3115034 1.6642555 0.5391687 2.8356721 6.634768 -3.359367 4.7819595 -5.971636 -1.0990273 1.102279 -0.63207316 0.3304025 2.1392844 4.51465 6.771268 9.115846 2.2410111 -5.412154 -1.0099105 2.0015464 -9.99757 4.554925 7.27421 1.8382132 3.9350388 8.6580515 -5.8756046 -3.0032482 2.773737 4.4669495 -1.2815049 4.1927676 1.9370383 10.404138 -0.84225523 -4.962922 1.1562469 0.06960872 4.2532983 8.104726 -10.834212 -3.730818 7.87566 -5.087876 1.5350661 2.149185 0.101571694 -5.250572 1.4850644 -4.103233 2.4937158 4.8568892 7.313504 10.3051 -0.005729921 -7.9931326 2.013617 -4.2562814 -5.9489126 5.6663527 -0.23572671 3.7805946 7.135349 -3.750082 5.7852616 2.9865377 6.23966 -1.1254908 1.1060325 -1.5745358 -0.7307033 9.527412 3.780517 -8.411163 -10.176418 2.0393772 1.2140005 -3.3878367 1.4587642 5.4314017 2.9319553 -2.2766156 1.0429928 3.7213242 7.3794384 2.4008226 9.783561 -2.6940062 -0.02661261 -1.9987249 1.1071428 0.644333 5.6183023 3.8641124 0.5805 -6.137557 -0.96008885 2.6817758 3.6161544 0.5101317 -6.192043 1.0927311 0.79469484 0.1674219 1.0511183 -3.8033268 -0.8846011 3.9998727 -7.009053 1.3257331 -1.7028595 -6.414135 -2.3063312 5.9245515 -2.2145596 -2.4428236 4.1180196 -4.423767 3.8433843 -13.6691475 1.3273343 -2.7435517 0.014680892 -5.6870155 4.980427 -0.62526053 1.2819391 -4.8204403 -3.4991062 0.8856774 0.73074836 8.786772 -0.06132099 -2.412849 1.6905123 0.013811678 -2.4597657 2.1492395 -1.787978 2.6919394 1.8895631 2.6825714 -1.0251787 -3.270311 4.9161344 5.0019517 -0.8971547 -1.6163173 1.7324563 0.8205399 -1.9147348 4.8103223 -5.4399085 -5.1579266 -4.2784343 1.7703519 -4.5083504 -0.19177362 -3.3664832 3.7807152 0.46051353 -0.0678823 -5.717958 6.0427675 -2.28448 -4.447213 -2.6729074 2.9798162 3.1682878 -0.034665383 7.2469444 -2.2544847 -3.020843 4.290698 -3.5955927 -4.4335732 -1.1503357 -2.5109873 -2.9148045 6.5045304 2.8611655 1.7378397 -0.70764804 4.5146904 3.8132768 7.898389 2.5322192 4.346204 -0.06787716 2.2552989 -5.9045105 4.1271853 -0.32082692 4.138732 4.2267694	Hexadecanoate is a long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 16:0, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of a hexadecanoic acid.
90657702	-4.912546 1.5841043 -1.3489978 -1.7960931 -0.8257766 -8.728769 -6.390299 0.089921474 1.6962888 0.7786501 11.031596 -11.316235 -0.28096324 17.175676 9.733659 0.2904378 7.364265 -0.5568298 -15.486052 7.9755077 -2.8314426 -6.4345098 2.421844 -5.9308767 0.5446726 -1.272048 -1.9749128 11.437895 -2.9719207 -1.9584606 1.8688765 -0.84773076 5.8276725 5.689145 1.6266348 5.224124 -0.9395425 2.9781907 2.4769592 -3.1206799 0.13481075 3.038465 -3.880079 -10.2034445 5.995939 -5.808047 9.116231 -7.1701813 4.76845 8.590999 7.1579742 -2.3055453 3.9732878 5.5252743 -0.70211875 3.7658515 -6.745639 -4.4180303 -4.6150856 -3.3173633 -4.7707715 -4.090042 -4.1485047 4.127868 0.34452522 -4.0192637 2.262867 2.378027 -0.24718094 6.2676945 4.265234 -3.4628954 -1.0903349 2.3106492 -3.5599713 -4.936377 -9.574274 14.459519 9.662946 9.717433 -0.67837757 -6.574706 -1.0519085 0.07004439 2.6882877 -1.0781753 -3.613404 -4.794831 13.758216 -4.671403 -3.2069979 -7.011226 0.73972344 -0.54824466 4.6489525 2.004786 3.3555367 0.49331135 -2.5618827 0.1893169 0.025935821 -10.322376 -9.040517 -3.0455327 4.983102 3.5651443 0.36867595 -7.992747 3.2024307 -0.64595634 -6.0842032 -1.2256119 -4.600154 -0.1255906 8.628806 -3.6577425 0.25730795 -1.9242126 3.1577287 7.4141126 6.8702483 0.6802928 -4.8471003 -2.395836 9.330235 -9.297033 7.621617 5.048621 -8.621309 2.9165914 2.9673643 1.7989998 -9.982733 1.8819699 12.663554 6.995946 -1.7984806 -3.2625384 4.654825 10.495002 -5.7152457 -3.3499875 -4.488569 5.2993865 11.478736 -8.327468 -1.955591 0.12551771 -6.2912283 1.4220375 9.379046 -2.6839657 -17.462467 4.2549286 -4.4853506 5.7445107 7.9314365 1.1768521 1.6348045 -9.302344 -5.9787345 1.0484711 -2.140801 -3.5223494 13.347712 -5.235014 12.463414 7.4497466 -3.04842 -4.7649174 2.203676 3.8500473 6.6699867 -3.4483695 2.3661602 -0.9201827 5.06667 3.013155 -5.1469455 2.8941736 3.761531 -1.9251894 -9.333091 -4.7323256 5.115019 -4.2137985 -7.0902433 5.2185497 0.7156459 2.2463038 3.3225203 -2.125518 2.373756 0.5739262 -6.8974214 -0.5024232 3.5545096 -4.3586135 -1.1404004 -2.2444487 2.9216 -6.904947 3.5989656 3.9637508 -0.7774954 -0.62385535 -2.8931587 -1.0723765 4.5012856 2.9999843 -4.1117353 6.214946 -0.4351347 -1.2186769 4.652939 1.080115 -0.98204535 7.3844614 -1.0126373 -3.7463374 3.596307 -8.954138 -5.928298 -0.6735307 -6.140485 -2.8620512 9.91133 -3.5681655 2.0313673 -6.640537 4.8453965 10.9478655 1.4300437 -3.4263232 -4.536315 0.44233805 -2.8837054 0.5848508 -1.1116303 -3.22868 0.6861341 -6.458479 -4.859315 -0.8026887 2.6827512 -1.2514399 4.745064 -1.2483511 -2.5073113 1.4048012 -0.993064 5.5028753 6.961876 0.4986333 -4.3450665 -1.4469748 1.6737522 -7.4153104 2.7583418 -6.4510627 -1.5679522 -7.6089077 -5.7791414 5.9997168 -7.487445 0.7277963 -1.8803642 1.5011084 0.0762834 5.971966 5.287977 -5.1462164 0.32413077 11.93345 11.52188 -2.383086 5.99696 5.940575 4.400592 -1.850665 -12.0918865 -7.3189507 -9.095811 7.6244707 8.419693 -6.3657413 5.218975 -0.12391023 8.419049 1.2504823 0.51114964 1.2156595 9.809166 -3.3961337 3.4873023 -5.21241 0.6943585 -2.582129 3.0842245 6.2910314	7,3',5'-trimethylmyricetin is a trimethoxyflavone that is myricetin in which the hydroxy groups at position 7, 3' and 5' have been replaced by methoxy groups. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.
9543756	4.8861084 9.687444 5.0580764 -14.204483 1.3025194 -9.260213 -7.0971737 9.523306 -10.541815 8.086789 12.605593 -13.265662 4.3942466 -5.4610972 -2.6780293 -7.663781 0.98419684 12.434349 -18.136353 -1.0170912 -7.4864216 -4.5115204 1.6914337 -23.037909 -5.272559 12.536544 1.1596667 18.00128 -11.095074 -10.807823 2.1326058 -10.182579 -3.6551378 10.140348 16.030563 11.120471 -8.453446 24.89273 -3.047629 12.63026 -2.9107656 -16.742306 -1.9960092 -6.0637517 -18.625412 0.9403823 -4.510217 7.4623103 -2.8745596 12.286706 13.985563 7.9003882 11.934833 10.166387 8.050569 -14.052078 1.8192537 -1.9066186 0.4991125 -6.5108447 -3.138745 -19.684412 0.69305915 23.98601 10.246713 1.9915024 0.29128736 -2.7544541 9.259662 -5.732785 0.60532486 -2.390412 -9.372341 10.343436 -4.6135 1.7797321 -3.8641894 13.232441 4.5575714 3.4003248 -12.536903 -1.8954253 1.2325238 14.261051 4.342927 -0.066653654 5.612745 6.1348476 23.62749 -13.493628 5.5372186 10.766597 12.489226 -2.6680002 0.29811537 -2.67452 3.5886817 -0.031559244 10.372774 12.179312 9.960273 7.4545503 -10.056935 -1.9447773 -17.433168 9.778921 2.8219519 1.484998 7.423243 16.68394 -8.42268 8.926961 -17.173683 -4.4502797 1.0101649 0.43847126 -6.439089 8.610832 11.954687 17.503962 22.869663 5.7440495 -7.9035587 -1.1307461 9.468187 -30.751657 14.577791 22.543215 0.71903205 14.704239 21.510914 -13.476789 -7.7820206 8.407194 14.919867 -5.3011365 7.387612 5.6608615 25.491152 2.3590438 -13.010245 2.0966635 1.1172559 8.651789 20.43071 -30.120712 -9.089459 20.39992 -17.068071 1.9148375 4.1430535 -0.2489538 -14.797449 5.3596735 -8.720359 6.6884575 10.055046 19.821545 29.699165 -3.2711627 -21.390917 5.42806 -9.57449 -13.923946 14.735406 1.8548635 10.919824 18.466421 -10.072975 14.811252 8.553086 16.087755 -3.0029027 3.3722994 -4.8954754 -0.53228074 25.871756 9.510292 -22.44444 -21.986813 2.18826 2.8709266 -9.127822 2.9584613 13.402418 8.496955 -4.353971 1.3374588 9.91614 16.047926 3.5695798 25.426914 -3.7860882 -1.5803534 0.42798105 3.3238206 5.3037353 12.937518 10.037918 4.3997316 -11.564064 -0.54367036 6.797279 6.168781 4.2904162 -13.612554 1.6199985 -0.6608219 1.1751251 1.6211054 -9.384624 -0.0929433 10.547259 -18.558706 1.4169576 -3.2246387 -10.445373 -5.638684 18.187857 -6.908362 -6.7406764 14.136065 -11.199113 10.566795 -34.804554 5.963845 -10.768821 1.1479756 -11.970204 12.844093 3.7514307 4.266198 -9.064358 -10.5547 2.8693676 1.7661451 22.848894 -1.0254939 -10.613636 -1.3718245 -2.980167 -4.9267864 6.2325106 -5.015123 5.005744 7.167783 3.1414223 -3.6427102 -7.8350487 17.525852 12.793316 -2.0128806 -2.9196215 2.3959167 4.9673085 -7.2091193 13.765923 -13.979971 -12.973597 -7.9996586 4.132059 -11.553888 -1.6752002 -8.026128 10.822104 0.32389987 2.3101351 -10.738533 14.824394 -6.8444996 -10.118602 -7.1650233 2.3557565 5.15354 1.5516512 24.185669 -7.38366 -7.640089 14.459265 -8.404081 -11.0691805 1.3013068 -6.5464606 -3.9092665 16.488718 10.04114 3.406209 -5.7953057 13.054004 12.117259 15.145904 4.7689166 12.083748 -1.1876568 8.46944 -12.097088 10.276599 -0.4349808 6.505684 9.376594	1-oleoyl-2-gondoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and gondoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an (11Z)-icos-11-enoic acid.
52937782	-2.5222833 4.935559 -2.8469403 -9.091599 -3.586742 -12.274513 -3.863594 4.1862884 -7.4771104 3.6854978 6.160674 -12.014295 2.986899 4.965809 2.488603 -5.415074 0.5465936 -2.6940951 -16.40335 5.062891 -11.507386 -6.6434884 -2.1825612 -11.324821 -4.8771253 -0.5171579 3.123868 13.632802 -3.2786405 -9.188941 0.10450323 -5.177379 -1.9254912 7.790258 8.690305 6.271265 -1.3065395 5.9306498 -1.6698407 5.7854824 -0.12828349 -2.0547435 -3.288232 -7.0754952 -8.891 -2.740919 4.303757 0.12711626 0.075572394 9.001341 9.811141 -0.23927905 4.404919 6.8948064 3.5772245 -2.7588289 2.5161097 -3.180869 -4.3754063 -3.929579 -3.6107347 -4.9847493 6.079784 9.572507 -6.993909 7.0409536 5.8037252 2.6209722 0.42698985 1.7524797 0.017544866 7.8642015 -12.677254 -0.7033044 -6.462156 -1.5624545 -6.64088 4.300297 7.706822 11.897837 -5.8653774 -1.0587845 -2.7869825 7.3068085 3.8468 -6.6358495 3.5388536 1.4407209 11.195141 -0.28066415 -3.007574 -1.9820701 -1.5545022 2.5361257 -1.839772 6.0323405 -1.4548501 1.3713087 -5.354986 0.9925783 2.5202587 -3.1276278 -7.2680006 -5.9503403 0.9664578 -1.5320035 -2.1190138 -1.3588243 -2.5522702 4.9018183 -6.56263 -8.400551 -13.205763 -0.75770116 4.698503 -4.3768015 4.0504856 8.254888 3.539332 11.464732 5.8597283 -0.21418096 -5.652895 0.9520017 6.437433 -13.45531 14.818704 12.499779 -1.0091879 3.3875895 17.203197 -2.920229 -15.228899 8.806613 9.387244 -0.5211591 -4.2634935 -3.2381516 13.441419 3.3862536 -6.9371142 -3.2127545 -2.6286812 7.6603174 11.559383 -15.123494 0.22643948 3.6332428 -10.03226 0.28709272 1.967571 -4.9141974 -19.551144 6.5591865 0.9840246 -6.022163 6.6344824 3.9876409 6.6809688 -8.602104 -7.8407025 2.4345658 -3.438053 -11.301202 2.99908 -6.0282526 13.200171 8.926949 -4.967068 -0.48845005 -4.5791426 9.282479 4.941858 2.7971864 -0.31795552 -8.27226 11.541897 9.166286 -12.991001 -13.031918 9.574174 -1.3458174 -6.913516 0.93130183 8.990875 -0.12926383 -10.73133 7.364039 3.1587834 6.5896845 11.700629 8.777972 0.889242 -6.4107113 -2.8123343 -1.8277824 7.656384 1.2379327 0.86542886 0.9320212 -0.6835015 -7.9205637 4.8937507 5.9271855 -0.6899886 -1.5593113 5.149995 0.29348493 7.9598536 4.069042 -0.77662903 4.495512 2.5972984 -0.6052885 5.5127306 3.9766262 -3.8054197 2.960025 2.3700721 -0.9420454 -0.002521649 -3.18966 -7.1142707 1.4797513 -15.347658 2.672132 0.76365453 -0.41788226 -3.7977874 3.783404 4.823299 7.959062 -4.4724054 -4.6343746 5.9429994 1.3898591 3.1412718 -2.4269943 -1.1787632 -1.3723131 1.896843 1.7114791 0.89213747 -2.5503967 1.2658484 -2.0768828 -1.0407106 -0.011425709 -7.783446 3.0333762 7.869175 4.085299 2.369616 5.0511 -5.3305264 -0.09590281 7.619867 -5.653664 3.612837 -1.2508961 2.405973 -5.697474 -5.443616 0.72839695 -2.8542345 6.881396 2.838068 3.6796274 6.7015014 0.52513695 0.67084205 -6.5567884 2.0047252 9.5400715 12.498127 -5.143353 2.6835558 5.8195095 -1.0814122 -5.7405467 -13.125964 -1.6161342 -6.1317935 7.885155 7.8629866 -1.3454922 2.2996817 -0.48841077 7.0428185 -1.2309924 9.262502 2.9796276 8.836498 -10.114914 -2.6709905 -11.271352 0.8041785 3.8167326 4.110846 3.560882	(-)-jasplakinolide Z4 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a depsipeptide, a member of indoles and an organobromine compound.
69334	-0.35343784 2.1076994 -1.411891 -1.4260708 1.5302695 -2.0435026 -3.5297346 0.8422059 -2.6607485 1.5196099 2.870248 -3.3307555 1.7007921 4.865232 2.0607522 -0.512174 1.0971216 -0.30759555 -4.176292 2.2692904 -1.8494682 -0.6995643 -0.42124897 -3.295514 0.3756704 0.7388011 -0.68812776 4.1964703 -1.8118305 -3.0215793 -0.42599034 -0.16015658 0.95743597 3.371309 0.48728612 2.2241104 -0.256552 0.9943118 0.3319661 -0.20663425 -0.038732514 1.2034063 2.140646 -0.41686654 -1.3664161 -1.755285 4.4311943 -2.1389656 0.34670582 1.6035584 2.4429002 -1.0959914 1.5650253 1.3480709 -0.20533004 -0.90748966 -0.6478309 -2.3023736 -1.9342238 0.19831574 -1.5761976 -0.7730671 -0.12965558 2.21957 -1.3593333 0.387842 -1.6829538 0.47795328 -2.2409434 1.0057331 0.24459997 0.79947186 -0.635695 0.20448634 -0.8729684 -0.18838143 -2.1596966 0.70384914 2.661894 2.0161858 0.8238728 0.094848886 1.1223443 0.10463929 -1.1647403 -0.24115798 0.25458562 -1.1588904 2.2006931 -1.0747036 -1.9168028 -1.7140716 0.4368229 1.0712713 1.1045316 0.50427806 0.026397794 0.24336123 -1.9890797 0.2763537 -1.8018581 -1.5347182 -0.8893346 0.19571641 1.2018391 0.79455733 0.16089755 -1.887626 0.5112424 1.8270547 -1.460088 -1.9227985 -2.6654859 -1.9436125 1.1079946 -2.1051702 2.560388 0.78658384 0.31025273 2.02275 -0.12173303 0.34835583 -0.7784454 -0.92948425 3.1744728 -2.5402093 2.8501403 1.1974425 0.081447184 0.875168 2.385557 0.5897485 -3.199545 1.4364988 0.914892 1.3873662 -1.3859421 -0.809734 0.5369655 2.6456518 -0.9722398 0.055577375 -0.5723611 1.2634382 4.265326 -2.4133427 -0.63350594 1.2865382 -3.612807 1.4366145 2.5852683 -2.1499124 -4.9266677 1.1813873 -0.9287955 -1.4082414 -0.7376276 0.37642857 0.5562985 -3.957075 -1.1394571 -0.13561854 -2.219217 -1.5854058 2.0350058 -0.7129116 3.710128 3.5614748 -1.2772385 -1.1058302 -0.2239038 -0.538488 1.8933027 0.52763104 1.2909914 -2.054106 2.528465 0.43530834 -2.4284284 -0.13285664 3.7041638 0.04264219 -1.2325504 -0.5701471 1.4260972 0.3532563 -3.7562802 0.3622957 -0.93266845 0.44346374 3.4314718 -1.0968821 -0.8811107 -2.106826 -1.9144648 -1.2133337 -0.92168427 -1.0809674 0.7215799 -0.8697789 0.69332165 -4.3133807 0.33272907 0.9539511 -0.8211621 0.73362184 -0.06805677 -1.0513823 3.4660206 0.9285259 -1.2505947 3.4860597 1.2269197 1.6212525 1.8201003 2.0652516 -1.5601653 2.5127046 -0.4555945 -1.7956265 0.9839476 -3.9199953 -3.1481342 -1.1774338 -4.0281124 0.69159603 3.81224 -1.9192482 0.7349279 -1.5250274 2.1750093 4.840467 0.44958532 -2.2510223 -0.90069366 0.92398655 -1.220997 0.3540248 1.2803903 0.1223477 0.6525274 -1.2657778 0.11515424 -0.40927696 -1.4745127 -1.468641 3.0466614 -0.33528316 -2.0829966 1.2966299 -0.14601144 2.7355328 2.1977127 -1.1280783 -1.7967546 -0.2296577 1.9872956 -1.6553214 -0.5677865 -2.9619179 0.18141903 -0.28594986 -4.2929654 0.6848595 -2.5729947 0.5386331 0.45538396 0.26850262 1.2066382 3.053808 1.1858888 -1.466608 1.4919193 3.8405015 4.2142982 -3.84624 2.4048104 2.7826822 0.5342904 -1.1700375 -3.345428 -3.8819666 -2.492676 3.8354926 1.095509 -0.3631329 2.3909225 -0.22581087 2.1759975 0.22589192 1.787993 1.6457498 2.5388062 -1.8227668 0.45148885 -2.0898724 0.6641912 1.7373424 0.17221755 0.77338	Methyl p-tolyl sulfide is an aryl sulfide that is thioanisole in which the hydrogen at the para position has been replaced by a methyl group. It is an aryl sulfide and a member of toluenes.
167505	0.22142912 4.3633 -1.9271657 -2.9678135 -0.020355348 -4.8302217 -4.956869 2.1377363 -4.88714 1.8503861 3.5046852 -3.1504667 0.83734894 2.4920042 1.8957713 -0.15264857 3.3539722 1.6039057 -4.306625 3.9788346 -5.4840546 -0.6776434 -0.5110607 -4.946242 -0.03927636 0.26026633 -0.46343023 5.6499906 -2.10905 -2.877058 -0.20802794 -0.15220577 2.7504525 3.2447693 0.68837166 2.1315842 1.5786284 0.5093776 0.60557324 1.3679559 -3.090611 2.7843254 2.8967345 -1.9101294 -0.7648562 -1.9049348 5.6019297 -2.8479445 -2.0433915 2.523093 4.872507 0.24378513 1.6527449 1.345942 -1.2512797 0.05232315 -1.332378 -1.0109639 -4.866171 0.7115009 0.52735335 0.44026822 0.23737222 1.5553542 -2.0489163 1.9169363 -0.7454898 1.7074674 -0.64726645 0.22933593 -0.190786 4.7328973 -2.4579349 -0.7258798 -1.0485172 -1.869777 -3.4318998 4.781349 4.938399 5.6095095 -0.4044937 -3.561346 0.11088848 2.2427826 0.90554476 -2.7730138 1.3676015 -2.5153208 7.644622 -2.5382526 -0.38250035 -4.7094784 -2.9004688 3.6731858 -0.37524313 2.9186502 -1.5905013 -1.1941917 -5.978709 0.3542962 -2.131037 -4.6838603 -4.628069 -2.1359968 4.101166 -0.31482828 -1.9444635 -5.68681 -0.33948907 3.5269644 -3.377772 -3.2555447 -1.7824235 0.027254567 5.763422 -5.039242 2.6780283 1.3458899 1.5160443 5.203985 -0.27969787 -1.1942416 -4.430853 -2.278434 8.72179 -6.0491447 6.0162964 5.2410417 0.42797393 2.5913837 4.9156504 1.3704324 -7.8903875 3.0695155 6.347058 2.3276694 -0.85487354 -4.0555997 1.2382374 5.024688 -0.9952488 -1.9947201 1.2578781 5.0666428 6.3070326 -3.9122183 -2.2370644 3.4902258 -5.1034284 1.583824 5.3752265 -2.9360201 -7.4612927 0.83852905 -1.2630262 -2.3003812 2.9769301 -0.96475196 1.3286333 -6.8209314 -2.341487 -1.6332445 -6.356995 -2.4078429 2.1255589 -4.128262 8.400458 3.2959328 -2.3861146 -4.0088916 -3.0120945 -2.0911953 4.386062 -1.2294285 3.387598 -3.6038916 1.6348882 2.3457694 -5.9138107 0.37867174 6.7231174 0.33854702 -4.4504437 1.1764618 4.4421043 -0.036677912 -4.3058543 1.3436853 -2.7058558 1.2461295 8.166295 -1.0071325 1.5498345 -3.421557 -5.547601 -1.3941578 3.348899 0.2372449 -0.94579756 -1.06048 2.3276467 -8.123026 2.689842 3.2665164 0.29109797 2.7818441 1.7074883 0.014821708 3.0584793 4.9054337 0.5537142 4.923224 0.8599334 1.4032824 6.3153462 2.2734475 -2.643458 -0.71662384 -2.1100247 -0.75473374 4.9395027 -6.043951 -6.230254 -4.4358068 -4.2982745 -0.050363064 3.9346344 -2.0717163 -0.6336998 -0.77959365 -1.3952179 5.1518316 1.4515305 -2.2457156 -1.4876959 1.9332304 -1.5916853 2.014043 2.4348195 -1.6023128 0.96933484 -5.033635 -4.2197795 0.10417198 -2.7765982 -2.1179996 3.7937918 0.9918027 -4.418686 2.7120376 3.6124997 5.314393 4.0335865 -0.25941056 -4.682749 2.4575872 5.120191 -4.419097 1.1064157 -5.275912 -3.8762999 -1.2831225 -4.5414042 3.3421435 -6.969618 -1.8120475 -2.2396023 0.8990747 3.4211287 3.5325537 0.5683302 -0.7462032 0.90041625 6.3530416 7.9534445 -5.1593714 0.59884113 2.8096955 -0.8432827 -1.277556 -7.623348 -6.4981403 -3.5237706 5.1226788 2.5464983 -4.186094 1.5581447 -2.1206324 4.693564 -1.1608207 2.3734832 -1.061233 6.116431 -1.3228197 0.64489007 -4.600352 1.5303885 -1.5098495 0.93082964 3.5437598	L-proline 2-naphthylamide is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative.
127035633	4.3123155 4.003694 -0.55511403 -1.9789658 -7.4131117 -3.99128 -3.1362693 -0.5618778 3.247561 7.2190027 5.5341463 -2.7334251 -1.7235357 8.686867 1.935276 -0.17136389 12.829465 0.06049301 -10.032969 3.1214488 -2.9055426 -8.896024 -6.944729 -1.577216 -7.283469 -0.2697019 0.6399578 12.134179 -1.2017558 -3.8548808 2.0484915 0.16807885 2.1171534 6.526537 8.395609 0.25043544 1.2166457 4.013377 -4.049809 -0.9001967 -4.401423 2.162513 8.923165 -3.8405924 -0.5598521 -2.2176728 3.2048984 -1.2854984 -2.9606948 4.608313 4.6730914 -3.293692 4.531988 0.32193953 1.1459728 9.515287 -2.9390182 4.7129436 -1.219493 -1.5238469 5.9731526 -5.9105387 -2.814291 9.773229 -1.594714 -3.491109 4.430855 3.979074 2.080219 -1.846609 -3.5964997 1.8561734 -4.909974 1.0609248 4.1340637 -1.5628899 -2.6030557 9.672364 4.2974834 3.3713632 -2.8093314 -1.5331004 1.1969686 5.837169 1.7142222 -4.7700095 3.432517 -2.8211393 9.957468 -4.3690987 3.0526857 -2.3507786 -2.6652546 0.11818808 -3.17955 4.63072 0.8199095 3.153579 -2.9912734 -0.30463597 2.5499883 -6.5710287 -6.355629 -0.46245673 6.6700425 3.8225067 -3.731021 -2.1438954 -0.72370625 7.1784163 -6.227237 1.8884189 1.522568 -3.2942207 7.8536243 -3.7162135 -2.2341073 -1.7485006 4.3894787 7.3156066 0.93739057 2.2173603 -4.341117 -1.5172043 5.0407743 -9.441842 7.112813 4.4009337 -3.3655396 8.468498 0.56909984 -0.35257703 -9.227344 3.2978623 10.583512 3.1744094 4.0560293 2.566824 7.542534 6.6661468 -4.999722 -0.16884995 1.6886892 4.971962 3.571269 -6.916594 -7.3383117 5.9624724 -5.512088 -0.6156586 -1.2757071 -2.1328561 -7.0300927 4.0472255 0.5046466 0.26010275 4.158673 4.5373464 4.449475 -3.414303 -3.0526698 1.5606728 -4.888133 -3.6192167 -6.272309 0.03577894 12.054105 4.5496573 -5.4316387 -4.0425434 1.0424895 6.0379925 2.1904554 -2.205611 -3.0934389 -2.5623956 2.7511487 5.62861 -2.4693627 4.1071525 -2.437941 -0.39470637 -7.9648175 0.038877614 2.058682 0.098161414 -2.0599194 2.2495232 1.2302022 -0.32022822 4.083495 3.296023 2.8979058 -2.315816 3.7358658 3.3330278 5.9655256 -2.9243016 1.8272865 2.9441552 1.3583051 -0.7193498 3.2781632 6.8611073 2.5655189 2.5597422 2.1608837 -2.641387 2.1319036 3.1595855 2.5918574 0.55226314 -3.0587182 -5.002191 2.4443462 2.4015193 0.677056 -0.13177606 0.5445051 3.373266 4.4847746 -6.2046623 -2.1701381 0.9437963 -2.686293 -6.417528 -1.167987 1.0384569 3.370872 2.272665 1.6925466 1.8315897 4.8966713 0.48388368 -0.22809699 1.3301082 0.8159088 1.8162924 -3.5341794 -7.8031144 -1.5318985 -3.1344094 -6.311786 0.9872662 -1.1707885 -0.628379 -0.18286212 1.8884246 -3.6827025 -3.5158641 3.8935602 4.1882815 1.0270798 3.6931365 -1.6750107 3.3572206 3.2072175 -4.607972 0.417235 0.21018559 -6.0042305 -0.23881078 -2.836196 0.58831906 -3.663868 -4.382863 2.8988376 -0.66468513 4.3207464 -0.7667922 1.2911788 -1.9812362 -2.6439157 7.02316 8.142301 0.18496928 -1.806452 2.8343072 -3.6430068 -2.4374604 -10.3433 -3.4161897 -4.557909 3.2512684 2.3230045 -7.223461 -9.251087 -1.5144324 10.189816 4.986864 3.6932418 -2.3056965 12.8783865 -0.022447437 -2.3453846 -10.306559 2.5788693 -0.10108128 3.4638796 4.6524053	Guignardone N is a meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has a role as an antifungal agent and a fungal metabolite. It is a meroterpenoid, a tertiary alcohol, a primary alcohol, an organic hydroxy compound, an organic heterotetracyclic compound, a triol and a tertiary alpha-hydroxy ketone.
146026589	1.9147129 4.118575 -3.0394142 -0.59719497 -2.422881 -0.5611583 -3.5433185 -0.21500467 1.2135179 2.225952 2.060364 -2.1990526 -0.06290768 6.0938735 0.07905732 0.7866475 5.10283 0.9619207 -6.6634016 2.005198 -2.2995536 -3.7640202 -3.429696 0.63656217 -4.569586 0.15468857 -2.0074918 5.1492963 -0.53821117 -3.8286843 0.9333196 0.7752511 0.26019058 4.2012563 6.594668 -0.09950495 -1.1554371 2.2719066 -1.6595109 -1.8459367 -2.2783082 1.2777358 3.2703083 -2.7452931 -2.1203487 -2.1158857 1.1835212 -0.3018329 -0.51517 1.4322194 3.3372993 -3.0842595 2.076589 -0.060764536 0.31978846 2.8000734 -0.07167728 0.9054275 -2.157601 -0.5086405 2.1341503 -1.1993756 -0.53735864 5.830562 -2.8472557 -1.1593125 1.039481 4.3378496 0.23902059 -0.7544913 -2.2472286 2.2354815 -4.8217354 -2.16754 1.8648401 -1.9816984 -1.525981 5.593654 3.604867 5.317445 -2.2622833 -1.519796 1.2669481 5.6922073 0.4719652 -2.782264 3.0568728 -2.648098 6.8953505 -3.9496913 -0.7031172 -0.6069561 -2.3913941 0.5841603 -2.9343014 3.9126332 -1.1533554 0.014113218 -1.0582495 -1.6049395 1.3278866 -5.3601227 -3.9290688 -0.6310585 4.940398 1.246618 -0.5713981 -4.135625 -3.1125364 4.9300513 -3.2444987 -0.29960668 0.5788201 -0.76382565 5.6163716 -2.2364142 1.2395606 -1.5422792 3.2387023 3.0918343 0.958974 0.17052373 -4.7875857 -0.51946366 4.653364 -5.7401023 7.8301597 1.3299499 -0.15972659 4.708662 2.3525107 -0.24697259 -6.4608545 2.4547925 7.361736 1.1370913 2.7389023 1.8204651 4.482073 5.532455 -1.2030802 -1.112273 -0.99842703 2.4184096 0.713557 -0.68254185 -4.4291015 5.1428647 -3.825022 0.04577699 -0.3084985 1.4113954 -6.9085135 0.83621836 0.25985608 -2.3385437 5.015206 2.1499715 2.3883355 -4.2533846 -1.8749096 0.2517271 -5.4618716 -0.4919927 -2.4722695 -2.7234743 6.6865764 2.940578 -1.9318153 -2.0368152 -0.9846979 1.853114 1.1853813 -0.56537884 -0.6114277 -2.2133653 -0.7704411 3.0226917 0.84718364 2.455075 -1.580012 -0.4184901 -2.6318371 -1.1454917 3.4131818 -2.2935963 -2.422971 2.8899062 1.4760289 0.26887617 6.0145173 3.7266834 1.4426881 -3.3870676 0.17165586 0.48995945 2.5333664 -1.6474239 0.7396911 1.5642924 1.9183297 -0.71906054 2.6918528 4.3975573 1.7200992 3.0758374 1.5119693 -2.163041 1.5720742 2.5975876 2.0062134 1.8570976 0.5782841 -0.6729175 3.072858 1.688458 1.3500284 0.38211453 -1.9316404 1.2877479 3.1578686 -7.3045635 -1.1466098 -1.0536866 -2.8758426 -4.2057114 -0.760229 -3.0478277 0.4229381 -0.3567272 -0.7780698 0.60298353 2.5376618 -0.96904176 0.59927106 2.1418748 2.2514846 0.46961367 1.1239343 -3.5430326 -0.83291495 -3.3958352 -4.1154413 1.5988367 -2.4320896 -2.5685492 1.3910345 2.5040736 -0.29430866 -3.1316426 4.054933 0.56728846 -0.026911253 2.2662766 0.10159899 3.7917194 2.8728788 -4.0666585 1.167019 -1.6735663 -3.7065988 0.16943951 -5.1583595 0.9205119 -3.711963 -1.9260556 0.48544946 -0.7933685 2.8062518 0.8591223 -0.43821415 -0.05627179 -0.9928557 2.6306283 3.4470015 -2.5657837 0.4594726 -0.89107764 -2.9621625 -3.367602 -4.772612 -3.81217 -1.0580293 2.1761227 0.7051986 -5.1684275 -5.0679674 -0.027543098 3.9186926 -0.08669467 0.21045837 -3.0419207 6.234445 -0.486558 -1.5006297 -6.0008855 1.0548072 -1.6992131 -0.93799245 2.4384773	(6R,7S,9S)-2-imino-7,9-dimethyl-1,3-diazaspiro[5.5]undecan-4-one is an azaspiro compound resulting from the spiro-fusion of 2-imino-1,3-diazinan-4-one at position 6 with 1,3-dimethylcyclohexane. It is a marine metabolite isolated from Vietnamese pufferfish Tetraodon biocellatus and a potential intermediate in the biosynthetic pathway leading to the synthesis of tetrodotoxin. It has a role as an animal metabolite and a marine metabolite. It is an azaspiro compound and an organic heterobicyclic compound.
10167704	1.8450484 5.7479777 -1.6855022 -2.8966324 8.048461 -7.569894 -9.065753 3.453413 -8.366104 4.9048724 11.245576 -9.510166 2.776176 15.442233 6.358504 -6.397403 1.3990028 2.3793085 -11.715337 4.6248894 -2.2001114 -3.4829047 -3.3772907 -4.7534804 -2.1180127 3.5967479 -2.0039988 10.918316 -2.3775637 -10.863849 -1.4934912 -4.9338346 1.8856388 0.52269006 4.2728415 5.2555966 2.9192805 6.567811 0.39819062 0.23550218 -2.8061833 -1.0026858 2.2508473 -1.4797003 -5.383089 1.5590115 8.638443 -5.84539 1.51727 -6.2298393 6.8229394 -1.9950296 5.9161386 0.29348084 -1.708296 -3.418414 -6.3574605 -2.8606887 -2.6870227 -3.0466654 2.7091997 -2.0300345 -2.098836 2.7673366 0.12241395 4.341978 -3.3394947 -2.4295866 -3.037517 -3.6939988 2.0813847 -1.684197 -2.0974414 0.22202712 -0.31845266 -0.87917507 -9.34694 8.015594 6.697582 9.189073 5.3776445 -0.89268106 0.52666396 5.0431814 -3.6793833 -0.060959578 0.6686356 -4.4290814 10.322125 -2.81264 -3.4807074 -5.3013973 5.9025884 -2.577132 -1.680334 3.2047777 -0.35125846 1.9476565 -6.702967 3.7344494 -0.7795337 -4.1772118 -3.223298 1.7651786 -4.194468 5.5480223 1.9071221 -5.852904 5.953021 6.5794826 -3.9406645 -0.70500416 -10.562542 -8.165744 8.148851 3.0406976 1.6174328 3.7963083 2.3049948 9.967098 8.492257 -4.5592666 -1.6016285 3.5315874 9.099954 -19.693121 10.116845 9.502546 0.8931977 6.2191515 4.9083204 -4.810443 -7.5477843 0.57619226 8.046374 6.1334987 0.3560721 -6.482812 5.0698013 5.9349303 -3.4045014 6.469863 7.6728783 2.231709 14.319743 -7.513298 -3.2910607 5.9098845 -6.9700785 -1.2587718 9.567126 -7.9462466 -16.316545 2.4394655 -3.6934981 -0.32046685 -2.797011 2.014176 9.300784 -6.3111978 0.2609629 6.4652534 -4.791736 -4.834899 9.518326 -0.2730573 8.786504 8.776093 0.107550256 0.21770896 4.022329 6.2551594 6.1718554 4.0329533 3.2063162 0.42929664 10.521624 -0.77051234 -8.841271 -0.2512282 6.7397537 1.4582933 -8.922096 -13.08398 5.5374255 -0.7618342 -14.568015 3.618416 -3.9351926 0.70504117 15.892739 3.1864953 -0.73657924 -2.0821793 -0.93461835 -0.45795023 3.695685 0.85124964 3.4086218 2.5355082 5.1001053 -9.696757 0.33224592 -1.4893289 4.96884 1.2422013 1.5187683 -8.889009 8.265988 -1.2749736 -2.370823 7.14773 4.6064553 -0.12640268 2.661679 1.9134452 0.8667068 2.1545808 0.13787025 -4.927104 5.007512 -4.3681397 -8.053379 -6.1654477 -7.3137136 -2.0032492 -0.42089248 -5.716527 5.237317 -0.4844921 7.861745 8.359904 5.6288233 -3.216528 0.37583017 -3.6269932 -2.5233917 -0.9248944 -6.08848 -3.9287004 -2.6660168 -9.267913 -5.6112895 -0.63298315 -0.37958932 2.596947 3.952849 1.5768789 -5.570822 3.4558406 1.7227602 14.669779 6.9259353 -0.7796482 -1.6727498 -1.2323351 5.897398 -0.9105989 -6.1476994 -12.849849 3.2178833 -6.267751 -8.924747 -2.1234355 -2.5012558 1.330312 1.0915072 1.1379092 3.3434296 3.5792646 -0.6469905 -4.747063 4.7543807 12.483174 5.11192 0.7907738 2.8140318 9.515307 -0.037437066 -5.1745973 -8.556505 -2.8578525 -6.3618913 7.5511713 4.1082635 0.452756 5.9069786 -0.89535695 3.9828184 3.5029764 4.3082333 6.0378976 6.5849643 -2.9794168 7.6708035 -5.8358784 -1.588179 6.603202 5.1239552 4.0663505	Po-Pro-3 is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-3(2+).
139600862	6.274889 12.763416 6.5586605 -16.357386 5.7348723 -18.66543 -6.6593213 12.643692 -7.1008067 8.224582 12.072771 -20.799788 -2.84343 -3.2450128 -2.8410301 -8.647226 -1.6617861 7.1842375 -29.292803 4.4879737 -17.1467 -14.710929 -6.470103 -30.598942 -10.5598 19.09891 2.890578 20.299498 -11.7779255 -14.806018 4.9978795 -10.358919 -1.3349043 16.608963 22.133726 11.61585 -13.758786 34.29957 -5.8829074 15.355306 -12.45356 -18.242344 -0.1864805 -2.7989306 -21.007942 -1.6660239 -5.7869263 9.869807 -2.431501 24.206865 18.126654 7.1060305 15.9404745 10.855609 17.060188 -13.21079 4.3130918 3.3076813 -0.82518494 -7.0063963 -1.8854874 -27.583609 4.5009093 29.852518 11.275144 0.34267163 0.26108372 -1.6190221 5.2326546 -6.951607 -2.340877 -1.5281713 -12.31091 14.98473 -4.29559 -2.3464642 -8.121743 18.261135 1.3349993 5.1037493 -20.190294 -8.274575 -0.059031636 16.919106 8.783396 -4.729923 13.806291 7.8132443 32.041084 -14.503815 5.537898 11.557051 10.069135 -1.0627922 1.9602385 -2.0004144 4.6931324 0.44275752 9.524681 16.536976 15.680889 9.57433 -17.422102 -1.9355594 -11.587759 11.891348 1.3940535 5.225909 6.1756196 22.478624 -13.176228 13.8010235 -13.064181 -3.875749 11.978511 -8.479948 -6.346453 9.958283 18.713726 23.956005 27.144503 11.878021 -23.194988 -2.762156 11.583959 -38.98545 22.349796 26.122013 -2.3013785 16.741201 24.390873 -11.246338 -14.470301 17.238234 24.288553 -3.9237843 12.794064 5.4510307 34.15648 2.880925 -18.338356 2.3948865 3.7184632 13.367922 32.543404 -34.066338 -14.564612 31.36861 -21.96567 4.851535 11.050867 1.8017642 -16.889744 8.603253 -11.550535 10.7185335 20.757872 26.614443 39.361065 -3.206839 -28.699318 3.5844896 -18.13737 -17.050327 17.132406 1.7696908 27.013994 21.102612 -12.441693 15.552209 10.222879 23.125315 0.8535305 -2.3279345 -8.068947 -1.6799108 33.513046 18.414312 -29.700445 -30.436907 -2.1735582 5.1942606 -15.041895 5.1125517 17.483059 8.332054 -0.33729416 -3.5332928 13.34233 19.85485 9.285006 28.864029 -5.1573296 -0.14803825 -0.7667917 6.9459043 0.79547846 15.455003 12.305684 4.3078876 -12.835152 -2.2290955 10.641669 14.259437 7.8983245 -16.636166 -0.8235698 1.6533772 -1.6905957 6.0046854 -5.9936695 -5.6596584 6.8653226 -20.488071 -2.2647288 4.5508184 -17.061508 -4.9483128 19.269638 -11.00903 -6.6652956 10.260088 -10.181608 12.258472 -38.314266 -0.9498121 -15.963004 1.1815708 -13.614903 20.287518 -2.771095 3.339594 -10.157809 -8.2188835 1.6129339 1.0516338 28.262226 3.037668 -14.840125 -0.12068215 -3.7382438 -9.747325 7.2462516 -6.297051 12.214813 8.917195 6.026963 -9.568902 -9.637604 14.861211 14.159537 -0.009729639 -2.95895 8.906472 4.8812084 -1.5457915 12.952168 -24.000355 -18.321894 -7.201624 -0.602387 -13.791021 -1.0228229 -10.01642 11.706654 -4.431381 3.9873674 -12.418509 22.110388 -7.456898 -10.862291 -8.03689 0.53084815 4.283674 11.532006 28.209337 -11.229088 -14.224598 17.67266 -6.8266277 -10.601653 -6.206604 -5.817011 -4.4101324 24.384876 2.7092688 -1.6854789 -2.962051 20.359674 13.632368 19.217567 2.4827685 23.1462 -2.2074418 9.518243 -24.067469 9.486211 -3.0511265 12.210895 14.726677	1-O-[4-O-(cyclobutylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
23082663	-2.820431 3.4066417 -3.0254645 -3.394343 -1.0001509 -4.251419 -7.4638805 -1.253487 1.1415075 -1.2863789 10.4300785 -10.261438 1.0484338 17.093616 6.060657 -0.3097744 5.5654306 -1.2027115 -14.9803 8.261339 -1.4793816 -3.903682 2.5357447 -5.4190235 -2.7547274 -1.8861012 -1.6230963 11.137818 -1.4463459 -3.2175345 3.7443995 -1.9478499 5.79403 8.018405 1.9350247 7.900761 1.2201816 3.5836134 2.0547178 -2.7265046 -0.69307303 4.0366473 -2.9616756 -10.0869255 2.6305146 -6.6250362 7.9065886 -8.210817 4.7379575 5.5099206 5.8508515 -4.2471023 5.0445266 6.0817995 1.6790859 2.2909012 -3.3999162 -4.712672 -5.657071 -3.5535257 -3.0412896 -1.8558927 -2.9424384 6.2659955 -1.551419 -3.6345599 1.1346639 2.7654085 1.0562127 4.463254 2.1519487 1.1973592 -3.6134834 -1.2422205 -2.9905467 -1.1698143 -9.140962 9.814793 10.233067 10.711412 -0.97487307 -5.077488 -0.087866604 1.3921838 1.5613385 -1.3234664 -3.5123432 -3.8926578 11.450074 -2.7021623 -6.650453 -2.45253 3.4276404 1.3622302 2.6580007 4.9869576 3.4700363 2.9182613 -1.0927663 -0.5009098 1.604262 -9.707106 -6.851762 -3.8224623 0.4766255 3.1509707 0.99020123 -8.921402 2.3384502 2.8432558 -3.1919806 -2.5217671 -7.035075 -2.7937806 5.3212647 -2.4931898 3.997397 2.7100208 0.5373779 3.218414 6.0145655 -1.50086 -3.4521565 -1.253089 7.120078 -9.792337 10.0568695 1.2736822 -4.8372407 3.5685825 5.0259576 0.29074672 -12.226374 5.6542063 10.009966 4.6346083 -0.10473643 -0.30114305 6.935272 9.612077 -4.557447 -2.453454 -7.233875 1.7272401 8.773135 -11.495766 -2.7704766 2.6115136 -6.439986 2.0723686 5.3819466 -1.0056671 -14.726132 3.4621534 -1.6621823 2.426008 7.3695226 1.0411683 2.8204958 -8.858253 -6.797151 0.36731553 -4.7247643 -2.52137 9.010729 -6.4154186 9.973401 10.106072 -4.7377176 -1.3738428 2.4538682 2.2675598 7.0631285 -1.824011 2.5596275 -3.387405 5.0875106 3.7180634 -2.961607 -0.48637503 5.1301665 0.7143866 -3.7078485 -4.1764154 5.2426662 -3.6633146 -9.141685 5.6236134 0.009990439 1.9630847 4.3891883 -0.104287356 1.192033 -2.4840522 -3.6447847 -2.9841692 -0.4181258 -7.296996 0.84733945 -1.5083522 2.8395772 -3.9415622 3.170981 3.2806098 -1.1668613 1.2786453 -2.4756527 -0.96439606 5.5453796 4.2025194 -3.9276624 5.8172393 2.5146487 1.4962862 4.2332816 1.6101719 -0.5615174 7.238945 0.23855403 -0.1793419 4.650773 -8.01091 -7.324162 0.6272 -7.731007 -2.3980575 9.25828 -4.765284 2.1733646 -5.609037 4.888789 12.077258 -0.84289515 -5.3397865 0.2676006 2.2409542 -1.6107887 0.13650551 -0.9718622 1.0730015 0.8289068 -3.862425 -1.9765058 -1.4106181 0.45866302 -0.864352 5.945691 1.2367884 -2.981093 -0.26336136 -2.2653627 4.4452453 7.7791815 -2.8669808 -4.832456 -1.6009252 1.656823 -4.3132796 2.6870537 -5.941126 -2.1773527 -4.76497 -4.3787575 4.7228837 -5.326179 1.1852571 -3.231491 1.242004 -1.3872445 3.868643 3.2624922 -4.768399 4.0823846 7.7703996 9.150931 -7.0447006 4.6562886 5.398547 2.524595 -1.2482184 -11.045898 -4.7826014 -9.373147 7.81444 5.8438983 -3.55937 6.2200146 0.99953175 3.6724963 -3.7624836 2.5769262 1.950727 6.953873 -7.135642 2.3766947 -4.5803075 -1.3040214 2.6419036 -0.14373288 6.437988	Pyriofenone is an aromatic ketone that is metrafenone in which the 3-bromo-6-methoxy-2-methylphenyl group is replaced by a 5-chloro-2-methoxy-4-methylpyridin-3-yl group. It is a fungicide developed for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is an aromatic ketone, an aromatic ether, a chloropyridine and an aryl phenyl ketone fungicide.
10103141	0.68118954 3.3033311 -1.7610935 -0.0679549 -1.4441388 -2.0478504 -2.6811917 0.7558048 1.0242765 2.616115 1.1177014 -1.8197218 -0.34558293 4.940819 -0.057486787 -0.15611742 4.0502415 -0.5025133 -4.767667 2.024254 -0.88893425 -2.9914856 -3.9107602 -0.7634107 -2.412829 -0.9614538 -0.06631361 3.7298293 1.4866313 -0.30339694 1.4377298 -1.4569818 -0.062175483 1.9908636 3.365056 0.10695177 0.12681136 0.89531994 -0.8057333 -1.1058246 -1.760246 0.07854216 2.426342 -0.2890723 -0.4248808 -3.1121287 0.7551141 -0.7611629 -0.4107858 1.9399493 3.321826 -0.57852435 2.0008624 1.3456246 0.88607556 1.344895 -0.8022301 0.8540145 -0.06349461 0.50545126 1.2724088 -1.4687512 -1.9609499 2.701834 0.15435012 0.40661192 2.300127 2.0306327 0.7391827 -0.41465032 0.47654265 -0.3296291 -0.31452137 -0.23105805 1.2017653 -1.2501655 -2.700996 4.3080683 2.4986117 1.3498827 -1.7417798 -1.2334343 1.5485051 2.2824712 -0.0019201059 -1.3582283 1.6887966 -1.6248771 3.9016502 -2.053077 -0.5144314 0.19662982 -1.131181 0.18915375 -3.0016801 -0.093119875 1.1078712 -0.11010457 -0.39777225 -0.6452468 1.5995941 -2.5764542 -3.9008522 -0.6696242 2.7165813 1.3072356 -0.785227 -0.018385917 0.54676616 0.2976963 -1.4391956 0.21715167 1.0684536 -0.53989804 2.8192093 -2.0282278 -1.8356943 -1.2781048 3.360851 1.6039457 0.5664067 0.6533296 -1.8351167 -1.7564832 1.5057821 -2.6906703 1.9872885 0.84602916 -1.3217864 1.5441515 -0.3623147 0.4528029 -3.245611 0.2717821 4.8051243 1.1210053 2.1931155 0.5893087 2.3305812 2.8959908 0.12806177 -1.3385221 0.022562072 2.3830152 1.7748842 -0.4191188 -1.0521352 1.9797463 -3.40021 -1.3236493 0.3605133 -0.17651951 -4.1147814 1.5778022 1.4387169 -0.73293215 2.9268627 1.359228 0.40633157 -2.110829 -1.5514767 1.20828 -1.0367022 -1.7253325 -0.7971306 -0.17796609 4.3320303 1.1472067 -1.2474293 -2.1927218 -0.9776465 1.0949156 1.8336924 -1.1676896 -0.7398153 -0.7666657 1.2330942 1.51798 0.73452425 2.8441615 -1.1755161 0.79739934 -2.5511293 -0.8709182 0.6743091 -0.9379411 -1.4105759 -0.37036282 2.3852348 -0.18372306 2.5486925 1.2127552 0.26848537 0.20936422 -1.6024522 0.70365393 2.4609878 -0.3160548 1.0787647 1.0879457 0.17896137 -1.8469026 0.932922 3.1379647 0.30805695 -0.21050009 0.32238328 -1.9970683 1.8351289 0.9073181 1.5917995 0.7797066 0.018525805 -1.9827814 0.119227536 1.1545681 0.6745535 -1.4542767 -0.051172815 -0.31158403 0.8794445 -1.7111125 -0.8389952 1.4009024 -1.6762096 -1.91424 -0.16929458 -0.74129725 -0.27674237 -0.331258 0.2439204 -0.12699729 3.0068305 0.05067952 0.24646631 0.6027058 0.8397261 0.31134224 -0.69362456 -2.265705 -1.1117373 -2.7645848 -2.671887 -0.3694839 0.7795702 -0.9515951 1.100932 -0.06798967 -1.3412519 -1.5203235 2.128701 2.2070844 -1.0913501 1.7405281 0.6639242 1.1666583 2.448376 -2.5505164 -0.8535477 -0.30348068 -1.8539724 -1.0459085 -0.5999757 -0.74774885 -3.4291723 -0.9031471 0.74844325 -0.012177274 0.92358667 1.346884 -1.0792927 -0.05219937 -0.40766588 1.9662952 1.6307759 -0.6891172 0.87601906 1.2605342 -0.038321674 -1.2684504 -4.6889086 -1.3529112 -1.0173538 1.8963614 0.53831416 -2.3684626 -3.5771532 -1.2641631 2.5869918 0.6315965 -0.38875508 -0.40444255 4.080832 0.9248892 0.4322723 -3.8569653 1.824149 -2.155023 -0.51178384 2.7859664	Tulipalin B is a member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer) It has a role as a plant metabolite, an antifungal agent and an antibacterial agent. It is a butan-4-olide, an enoate ester and a secondary alcohol.
10657183	-2.52449 1.5280662 -1.3802544 -1.6835188 0.49156687 -7.841136 -2.828124 1.704541 0.03193356 1.3752618 4.6378503 -4.9177985 -0.27296084 4.904313 4.6238804 -2.3965032 1.1626668 -0.8483057 -8.487712 3.957859 -3.441722 -3.8282156 -0.08527471 -4.9926934 0.59814805 -1.7436649 0.036503993 4.8683214 -3.5503085 -1.553463 -1.3967651 -1.3004215 1.4187386 3.6328259 0.121937156 3.7525592 0.08906494 3.1627002 -0.024287209 -0.7593451 -1.082435 2.2086174 1.269335 -1.8554876 -1.4557008 -1.5917602 4.4079814 -2.3070197 -0.8479249 5.597106 4.0649724 0.9227155 3.2125225 3.6205454 -0.621724 1.8184986 -4.585924 -1.4084197 -2.195811 -1.3944795 -0.3738095 -0.6648784 -1.0484469 0.9882681 -3.6613111 1.0039068 1.3058853 0.3602462 0.32297558 2.4568222 2.6050754 0.41580313 -0.87327963 0.7648784 -2.135375 -2.9557643 -6.050315 5.846781 5.6928964 5.506369 1.0407567 -3.3384864 -0.597993 1.0494682 0.36082643 -1.7575579 -2.1801138 -0.27164167 5.326314 -1.0401256 -1.024919 -3.2029717 -1.6325532 2.0864992 0.81567234 0.45739764 4.4603276 -1.4001638 -3.6207397 0.4339264 -2.063547 -2.3345547 -5.403322 -0.73855263 2.3122041 0.8950927 -1.9615486 -4.0929537 1.8954401 0.40487704 -5.009617 -1.2412413 -1.3215612 -1.4754627 3.89997 -1.5434937 2.1821609 1.7074102 0.037435606 6.1204057 2.6786025 -0.06873709 -3.3831365 -3.6177678 4.7521024 -4.0744023 5.144502 2.6613092 -1.1519665 1.5320224 2.7230117 -0.029543549 -4.524024 2.4424624 4.5093594 2.2609944 1.1855804 -2.6263006 3.4711952 4.4278274 -3.2792444 -1.0955195 -1.755255 1.5022383 7.8721943 -4.787042 -2.112311 1.5491077 -2.5297465 0.58449465 4.8257103 -3.095624 -4.8154798 -0.096633196 -0.20013598 1.5960822 3.803068 -0.41504896 1.8714645 -3.441643 -2.4582732 -0.043242555 -2.6900597 0.0122849345 3.3554056 -2.3391135 6.3592954 2.2520323 -3.9620275 -2.5827656 2.3361726 1.9814897 4.552292 -0.45526654 0.81327313 -0.43902025 4.918338 3.7917767 -2.6916502 -0.2858974 2.314422 1.9947635 -5.1878424 -0.38854808 2.5517275 0.70623714 -3.4786925 1.5732882 0.09596812 1.2526315 4.224352 1.032733 2.290319 0.892051 -2.7829764 -1.9528515 4.021376 -0.25060675 -1.049799 -1.2950311 -1.3619616 -6.1287823 2.860521 3.5513058 0.2690886 0.96435994 -0.25211498 -0.23164946 3.5482588 3.9532378 -2.2239618 2.5816283 -0.5324025 0.023550034 3.6876335 1.1045634 -1.2235184 0.040129676 -0.91572136 -1.8504539 -0.64320654 -2.397447 -5.529683 0.2937836 -3.4661856 -1.5034485 2.8094282 1.6002429 0.9665326 -0.53671026 1.5084429 7.0294633 0.25023627 -0.9862002 -1.236485 0.5930171 0.28094304 0.44635147 -2.5360062 -1.6344607 0.38457325 -1.3258972 -0.97535354 0.41062292 -0.65061325 -1.4356697 3.5925431 -1.1689489 -2.6595252 0.56002456 0.5711485 3.8132017 1.7286645 0.2046428 -3.8915138 -0.83315647 1.0862764 -3.2844253 0.95268357 -2.767915 -0.114751905 -3.3374531 -1.3161824 1.9302855 -3.9570155 -1.7252486 -0.5967542 2.1400115 0.2321411 2.949448 1.5326732 -2.4140735 0.26266626 7.613961 6.4298625 -1.9349445 1.4178249 1.5086533 2.2735271 -1.2550331 -5.9364166 -3.2212193 -2.7745762 4.2468967 4.9317966 -4.096614 3.9199097 -0.43550798 5.5017257 0.8247224 4.160625 -1.2287374 5.2888274 -2.056046 0.25214988 -3.5082004 0.51774335 -1.3597566 3.2069168 2.7854197	2-O-sulfate-4-hydroxyacetophenone is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has a role as a mouse metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
132282504	2.3208227 3.4284296 2.0781484 -3.2082016 -1.325086 -7.266414 -1.7465774 1.347217 1.6022586 3.7483861 3.4847012 -2.1435556 -1.7857859 2.8062716 1.3984451 -0.6330657 3.5735595 -0.4544282 -11.296409 4.283392 -3.9095213 -8.029128 -3.9105546 -5.838936 -5.543576 2.786177 1.7188127 8.053848 -1.3613975 -4.032093 -0.13490237 -2.5504723 0.13250762 4.619859 10.324245 2.205137 -1.717471 7.083837 -1.3649474 1.8060064 -4.4778605 -1.1959484 0.83613473 -0.25309062 -2.449659 0.5973294 0.033193782 0.76137316 -0.6736398 6.7006598 5.1937685 -1.3463154 4.903674 0.8651522 5.2356353 -0.716895 -1.395525 3.3710558 -1.0590488 -0.9349609 1.0191748 -3.4404626 -0.54780793 6.3430505 -0.4421378 -0.70328474 1.8172083 1.4556694 2.5844316 -5.5904756 1.4696094 2.0458064 -6.2955875 2.315978 -1.0397819 -2.127932 -7.644515 6.3384233 1.2858727 2.7162342 -6.609028 -3.5840309 -0.59633315 3.0372944 2.6140556 -2.220161 0.8215585 0.59039664 5.9114647 -3.102144 -0.22879171 1.6080866 2.2226098 0.35542113 -2.243654 -1.2870406 2.468877 -0.9803852 0.9522922 -0.5763623 4.902745 -0.7110691 -5.0562625 -1.7220751 1.4501804 3.8283644 -1.4703882 -2.2672846 1.0736966 5.098629 -4.447551 1.4851016 -1.778379 -1.3159933 6.461662 -3.4060726 -2.408699 3.1288145 5.503864 4.638409 6.9191256 0.41874737 -3.3301806 -2.1638954 3.7797854 -12.664752 7.9877524 5.618599 -5.7388215 4.6384034 2.5368974 -2.1859026 -7.7259703 6.5774302 8.5962925 1.5579643 3.6521087 -0.3929028 8.359001 6.2499495 -3.2136836 0.48009056 0.065440394 3.092631 8.600675 -6.966274 -4.4909716 9.341634 -5.9314604 0.6015628 2.232376 2.0888443 -4.873008 0.37337947 -1.1613777 2.4270637 6.7050166 5.6230984 9.872923 -3.2456763 -10.373034 1.9190335 -3.3468397 -2.2555525 3.0150585 -1.5578223 9.332008 7.0984445 -5.9593425 1.6120409 3.6631684 7.037132 1.2676768 0.28290814 -1.4964027 -0.43465135 7.7595696 5.578675 -2.7465656 -2.9980175 -1.2530284 0.6340814 -6.112751 0.55082077 2.0313828 -0.67801285 -1.649722 -2.2320704 1.3303573 2.2501364 4.040753 6.8747354 1.1160234 0.6475253 0.3392748 3.843066 2.8597822 1.5586479 2.621721 1.9654222 -1.7447584 0.5066964 3.6910982 6.011684 2.1705294 -2.4920661 -0.25400817 -0.99145156 0.11829259 2.2267623 -0.6570768 -0.97187626 -1.6298223 -4.7707267 0.16343248 1.9870286 -0.9787499 -2.4813707 2.0177946 -2.1234343 -0.6420615 2.3786514 -2.8745162 4.210425 -6.6096168 -1.7336789 -4.684773 0.86627877 0.15641671 1.8714079 1.3078157 1.672665 0.1842188 -0.939809 -0.89873534 -0.36322808 7.085581 -1.5135833 -5.958154 -3.8203907 -1.1172067 -1.3064812 -0.732103 -0.8907579 3.9124272 1.7558339 0.5529664 -0.6754693 -1.6865959 0.76649815 4.1927013 1.4525961 -2.0056043 2.698188 2.2839897 1.3018893 4.0258746 -6.9750323 -3.2246025 -0.96762186 -2.2495131 -3.1364532 -1.0616803 -1.8004942 1.2371553 -0.5752541 3.4161153 -0.5666223 5.210122 -1.5450172 -1.7425839 -0.5741137 2.1008945 0.9977472 4.532712 6.904437 -0.06911823 -3.3406847 2.0024061 0.24327056 -2.5506139 -0.47411752 -0.52995694 -0.5717285 3.511512 -2.3768075 -1.8332834 -3.034359 5.760688 3.0010164 2.7801938 -1.6986306 7.3669252 -1.2429276 1.5611 -6.551064 0.3129175 -0.94996256 3.1967688 3.3524394	Oscr#7(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#7. The conjugate base of oscr#7 and the major species at pH 7.3. It is a conjugate base of an oscr#7.
10465	1.7701102 2.3453584 0.60250026 -5.3560567 1.6689678 -3.289509 -1.572688 4.897265 -4.6276584 2.4510727 3.5265088 -7.175825 0.91944385 -2.899811 -1.779434 -3.6741378 -1.1598018 4.043544 -6.7567987 -0.7076872 -4.0608788 -2.9366918 0.5402366 -10.709354 -1.2546893 6.1979775 0.28400582 5.983904 -4.8190355 -4.417383 0.4097095 -3.7588015 0.15264095 5.1991434 4.290868 4.910291 -4.387741 11.565366 -1.4417124 6.6419897 -2.5149732 -6.6935267 -0.10742499 -1.5334805 -8.268037 -0.15605578 -2.258633 2.5328536 -0.31501514 5.147775 5.0634146 3.1153634 4.3654327 5.3526545 3.2416441 -5.5190864 1.4289583 -1.6519753 1.0542707 -2.4528613 -1.3977668 -8.942872 1.0254854 10.12083 4.7279453 0.36574274 -0.96721536 -1.0194442 2.5182438 -1.5537267 0.028232992 -1.7372807 -3.402513 4.5759673 -1.3987141 -0.43454266 -0.22046216 4.1776953 0.82993495 0.7296716 -5.124654 -2.1784806 0.29086545 5.8617115 1.7871735 -0.46548378 1.9908626 2.5241868 8.818036 -4.6354446 2.0009854 6.024013 4.4554915 -0.58727705 1.0088649 -0.93948185 1.0503335 -0.59492475 4.1548576 5.9238353 3.916894 3.4722648 -4.1062655 -0.541668 -7.191052 4.8260965 1.2494247 1.4869784 2.730644 7.142792 -3.3370163 5.2641687 -6.177615 -1.6623044 0.5174359 -1.0315927 -0.11451483 3.4052687 4.34167 7.656779 8.549363 3.3480148 -5.889714 -0.8771194 2.4583738 -10.489749 4.938855 7.6639223 1.3097198 4.2293487 8.986209 -5.719124 -3.1540742 2.981226 5.097481 -1.7874796 4.082607 2.721209 11.212061 -0.6682672 -5.643687 1.321918 0.16436546 4.0974355 8.714545 -12.003754 -4.9858785 8.457584 -6.14976 1.7179699 2.5618181 -0.5576352 -5.5606465 2.465731 -4.464987 3.0138693 5.2580724 8.321841 11.585346 -0.25823104 -8.283157 1.7068324 -4.7190166 -5.804848 5.792955 0.6100036 5.1252074 7.737277 -3.715961 5.746405 3.40637 6.668945 -0.79245234 1.0561376 -2.0568125 -0.425048 10.95428 4.1157537 -10.039721 -10.295314 1.4790229 0.56921047 -4.0526657 1.4963925 6.422777 4.0178704 -2.3736908 0.4162501 4.0692334 7.472694 2.5248063 9.797834 -2.4624128 -0.5451673 -1.0522934 1.2277968 1.025295 5.9274054 4.672952 0.9386035 -6.2525797 -0.7604517 2.4859295 3.431776 0.46991077 -6.6882854 1.111454 0.4489889 0.130679 0.83853245 -3.3665106 -0.21397755 4.542399 -7.8326535 1.716504 -1.5530518 -6.705308 -2.0368032 7.048692 -2.953127 -3.0752826 4.960308 -4.7984085 4.355532 -14.43635 1.8628285 -3.7888918 0.80531216 -5.696642 5.870193 -0.2865465 1.2654463 -5.04094 -3.618629 0.12453081 0.9596019 8.934133 0.7126386 -3.4240537 1.295367 -0.9593197 -2.7151823 2.3515637 -1.1900359 2.3587446 1.8266492 2.8523135 -2.107791 -3.7581491 5.21359 5.196393 -1.2665969 -1.9493983 1.7071729 0.9573423 -2.362964 5.095601 -5.8296003 -5.82087 -4.211865 1.1774963 -5.008274 -0.77913064 -3.465177 3.8347714 -0.02641794 0.74655825 -6.458923 5.9735084 -2.5299811 -4.657136 -3.0648408 2.144242 2.7086813 -0.20361441 8.218648 -3.9779391 -3.3427362 5.026589 -3.8625648 -4.9356155 -0.943318 -1.5723099 -2.6225853 6.4703627 2.8069427 1.518933 -0.3503083 5.277018 4.3577604 7.4213486 1.4583513 4.7599134 0.032004103 2.4386923 -6.3243 4.8893332 -0.7403063 4.289397 4.7687845	Heptadecanoic acid is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.
21681234	0.20429493 5.515796 2.6276455 -3.0092373 -4.400878 -8.712173 -0.69550115 -0.18027928 3.159305 2.3475285 2.0894237 -1.7791475 -4.250818 1.6460303 0.1846045 0.5123715 3.1437175 -1.677741 -9.898712 5.155386 -3.6775835 -8.86646 -5.729298 -2.1858196 -3.0524504 2.1720307 2.3332992 3.9833367 0.017125707 -3.4932275 1.1976587 -4.6872993 -0.065594345 4.305953 7.131484 1.3677123 -2.0592284 4.880572 -1.3925252 1.6669681 -5.7637343 2.4918795 2.6621335 -0.5717615 -1.557678 0.5630337 -0.5545353 3.3880544 -3.4047775 6.716932 4.14624 -1.4802096 3.1078281 0.90706974 3.1930547 3.026791 -0.26600617 6.039598 -1.3549458 -0.95969915 3.5273776 -3.6856995 1.0683446 6.1245985 -2.8532448 -1.9816399 4.0924897 2.0431378 0.010775596 -2.9104896 -0.09052013 2.6292033 -4.769738 -0.12751766 0.5611189 -1.4793066 -3.742641 4.77188 0.5722263 2.341406 -4.1669464 -4.2856483 -1.1831051 2.094737 3.2489707 -3.2177322 3.447961 1.7120295 4.5672836 -0.30548194 1.0830973 -1.2482641 -1.7932533 1.2719084 -1.1934125 2.8946557 2.580995 0.89761347 -2.665072 -1.7738414 4.5631485 -1.8483334 -5.7011175 -2.1025634 3.8537145 0.8327776 -2.235373 1.5995911 -0.13609716 2.489223 -2.9406266 0.40247366 2.0295026 -0.6938614 8.646437 -3.5930238 -2.631598 1.5470121 4.3198485 2.7464263 1.8142862 1.3406364 -6.1173873 -1.392869 2.6524644 -6.000608 4.2900944 6.1974645 -4.589403 3.1751108 -0.1603331 2.9239707 -7.9709263 5.0374823 9.901335 0.5875357 2.0699422 -0.60931975 9.424865 4.605425 -2.0751822 -0.9907032 0.66188955 3.2016501 7.185495 -6.0018272 -3.650012 6.230977 -2.7223809 0.29415733 0.7954656 3.0618246 -5.501195 0.955369 1.6281382 2.9060192 8.360842 4.642768 5.753223 -2.5178607 -6.597959 -0.9222045 -3.286847 -1.4324752 0.27586788 -2.3638089 11.182104 1.510718 -5.112809 0.18561003 1.9666294 3.935198 3.578305 -2.159432 -2.1010852 1.4115915 7.1904035 7.1904893 -1.260928 -0.894132 -3.3480904 -1.4937284 -6.2937407 2.7600865 1.1362733 -0.6109604 0.3846099 -0.53188217 2.618211 1.0639993 4.671693 4.3489766 1.48342 1.010916 0.16848178 3.8524992 4.9406633 1.4788868 1.4717175 0.07629405 -0.10134797 1.4182851 3.2014728 6.173417 2.783657 -0.6563798 1.9012961 -0.97937274 1.6469209 3.952038 3.1335626 -0.7596549 -3.534988 -1.6306202 0.80893064 1.7476025 -1.9264128 -0.7343694 2.7898185 -0.4552497 0.56407994 -0.37977555 -1.2320842 5.6033797 -4.8797183 -3.76005 -2.6231928 3.4099584 -0.6781382 2.349261 0.9034333 1.4007198 0.29192093 0.6800938 1.0370871 -1.4892411 3.7038398 0.8064128 -5.490163 -5.0089927 0.1570121 -0.62460643 -2.6449409 -0.0580642 4.7618384 -1.2862644 -1.4541129 -0.12883347 -2.2111866 -1.0243092 4.529304 1.465457 -2.827078 3.7157142 2.348429 2.0917938 1.786371 -4.5480013 -0.9807342 1.580118 -3.3358102 -2.8305695 1.5990913 0.6139547 0.6196979 -1.75223 3.427773 0.24193454 4.4728546 -2.6264195 1.3049109 1.3375514 -1.9065003 1.9319609 6.4975834 6.075674 0.2965421 -2.1045003 -0.13618521 1.5404868 -1.3243508 -0.26614636 0.333273 0.5009056 4.17812 -4.102721 -4.639548 -0.3012621 5.222304 1.6845723 4.489189 -5.0967274 9.938514 -2.5243647 -1.5658442 -8.800046 -0.97272867 -2.7792108 5.4015937 3.5240834	3-deoxy-alpha-D-manno-oct-2-ulosonate is a carbohydrate acid anion obtained by deprotonation of the carboxy group of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
51399539	3.1456814 7.7846665 0.46581727 -7.6488175 -3.4976258 -15.863129 -5.108073 2.8583765 -0.33157334 5.8568835 15.578931 -9.971969 4.3898315 9.765401 8.220896 -0.09810822 8.539364 -0.83302635 -18.438896 10.871433 -5.8895044 -13.273543 -2.709927 -10.195245 -3.9522793 -0.76805586 6.2196655 15.747119 -3.6287835 -6.8276634 -0.98499334 -4.8452177 2.688047 7.566476 10.14035 3.7337391 2.9594371 6.613607 2.3431036 1.2433419 -6.577568 5.4050016 3.6950471 -6.801836 0.13067143 -0.57877374 6.725139 -2.567596 -2.6187043 9.266651 12.716536 -0.90745914 1.6800756 3.894229 1.849441 2.6999083 -8.608481 3.0226712 -1.6834384 -0.80837464 0.1357174 -2.3289762 -2.531851 7.593485 -5.21027 0.8491421 3.3994532 1.3374981 1.8130591 -2.6052327 5.4403877 1.2339904 -8.034499 1.2559007 -4.3129487 -6.5197754 -14.972619 14.38146 9.6765175 12.205299 -2.5242577 -8.562765 -1.4848961 2.783296 2.3878357 -5.147501 -3.8675659 -3.4079728 12.010011 -4.3403177 0.15404515 -6.825934 0.100167744 3.6974106 -0.40838683 0.44381574 6.816667 -2.523267 -11.6055155 -2.5130234 5.9708815 -7.8413773 -11.557293 -3.368579 5.4712815 4.069693 -3.021099 -9.244596 2.4291625 1.480386 -5.974903 -1.9470239 -3.6246376 -2.4254704 13.254965 -5.28278 0.6516851 3.9723032 5.6796517 9.328053 6.7446074 -2.6248364 -6.7062063 -5.4817505 10.9531 -14.263086 9.283241 11.104486 -7.598468 5.091448 2.326275 0.39277574 -16.931358 2.688755 15.349121 7.318726 0.186821 -8.207954 11.50703 11.850849 -1.9266589 1.3436123 -0.62017477 5.0998306 16.300007 -14.9474325 -6.6384215 6.6198153 -5.828721 1.3672044 7.305897 -0.8470685 -16.178764 3.3339043 0.136287 4.756559 8.729196 4.877972 6.2561827 -9.828637 -10.568301 1.5215809 -1.1132295 -3.071888 7.5588174 -4.9810324 19.46285 10.136724 -9.715482 -5.4293146 1.1088948 8.938346 7.81648 1.1803089 0.66066927 -0.28460982 9.445763 4.707285 -5.161406 2.9695272 4.8213634 -3.9258358 -16.402128 -2.562099 3.2534194 -3.0949736 -9.387541 0.35527924 -1.8872358 1.5115392 10.768506 4.67269 5.0873666 -0.17678556 -3.966044 5.045165 12.944489 -1.3555306 1.4790543 0.63767797 0.53718925 -6.6877213 5.381968 7.7256384 0.7165388 -1.9629607 3.1027787 -4.2737355 9.303532 4.7977605 -0.22800943 5.269081 0.2587299 -4.0456643 6.230283 1.3282051 -3.549948 -1.4401867 2.0486639 -2.911306 3.6493087 -3.9454815 -11.124874 3.3045943 -9.711738 -1.7234881 1.3772365 2.732545 1.7432756 -1.0944403 7.88207 12.783567 2.417609 -3.2794724 -5.0051026 -0.78255236 0.03660617 -1.1565261 -6.364826 -7.7504253 -0.24163337 -4.4095497 -4.365404 0.40493172 3.1694064 -1.7051145 -2.1237824 0.4612368 -5.4490347 1.4703277 5.1575174 8.298803 -1.2242529 3.1000118 -2.3297443 1.9899292 3.998662 -8.937933 0.24312598 -5.316366 -2.105094 -8.616234 -7.554052 0.024617668 -8.195337 0.8030563 4.860277 1.8094671 5.299622 1.525709 2.361972 -2.7730856 0.5890384 13.144553 8.244071 -0.07793338 3.8255088 5.6736727 2.9368112 -0.3342021 -11.603518 -5.0314484 -5.224192 6.484845 6.1454883 -7.436166 3.20161 -3.0413885 7.2813168 4.189948 3.8777604 -2.314546 11.193668 -0.06997436 0.9878142 -11.00219 4.0014887 -4.5642715 6.674243 6.7043886	1,3-dicaffeoylquinate is a quinate that is the conjugate base of 1,3-dicaffeoylquinic acid. It has a role as a plant metabolite. It is a conjugate base of a 1,3-dicaffeoylquinic acid.
56836177	-2.2473822 6.6719594 3.183431 0.7239847 0.9818911 -20.542519 1.0910145 -0.36689422 11.215646 4.2229996 0.77908534 -5.8899193 -9.336374 8.2903805 6.416173 -3.5907507 4.0726166 -7.181239 -22.988825 11.409082 -6.8667035 -12.7421 -9.061781 -5.1012287 -8.150862 1.0713047 1.1366502 5.9475527 -0.8072542 -3.6692903 0.6537843 -0.9377555 2.3646202 9.201875 14.640584 0.811512 -5.2991734 9.355298 0.97719026 -1.2152936 -10.054085 2.9941351 -0.40197316 2.7285883 -3.5863323 0.18678017 0.83868146 4.7628636 -1.7500346 19.412066 5.7449107 -1.2147263 10.327957 1.7977856 11.358254 2.1823752 -5.681929 8.512325 -3.9916909 -2.9334853 4.4024935 -6.905772 -0.043432355 5.028734 -6.6426744 -0.4170249 3.3456511 4.131935 -0.49587286 -6.3820295 1.5467335 3.1554387 -5.78074 3.7135503 0.25087 -6.9188986 -14.7823515 12.018134 0.51658446 3.7135248 -4.8988442 -6.891431 -4.114501 2.7239792 3.584404 -1.5219135 6.0574784 3.0964732 7.1849647 -2.8544846 -0.1729496 -1.2595944 -2.4263084 2.5182471 -0.2791109 -4.796686 9.541668 1.7444046 -0.59672815 -1.9981099 5.17997 0.26733953 -12.929665 0.6669975 8.866708 3.8094888 -1.3081986 1.2839365 2.4793372 2.7142472 -9.280374 5.7229214 5.3784266 -3.1619074 12.375795 -7.8342295 -3.6297407 4.737624 8.031668 9.431629 9.660153 3.0737376 -11.793426 -5.620207 6.0013485 -16.01335 14.075925 5.5522013 -10.611514 7.0003047 0.15950319 2.360806 -8.47334 14.072159 17.838673 4.02754 7.3557625 -3.7393556 12.105012 11.6241 -9.003771 0.26916206 3.9006283 2.3973062 21.036854 -4.8303947 -8.40266 13.815931 -10.410476 1.808161 9.7460165 1.4496258 -5.7288585 0.9287944 -0.29134774 6.477919 16.139715 7.514225 16.599768 -3.1262293 -14.573626 1.4947922 -8.227547 1.1946278 4.5260563 -2.3354406 25.273947 4.919859 -9.716871 -0.99930036 8.755323 10.331331 7.8751116 -2.4668937 -3.051778 2.2557049 11.696323 11.595208 -2.1035762 -0.9834132 -9.825444 4.901492 -9.058507 0.16551481 1.6668149 -2.0790427 3.9631386 -7.0685225 3.66046 -0.9823902 6.480194 5.957357 3.223705 7.2207923 0.553425 5.403133 3.3754563 1.1736577 0.8483837 1.1846688 0.33652306 -3.526513 6.9916387 12.189431 5.7113523 0.5778073 -2.8038008 1.2502059 0.7340285 9.194397 0.668463 -1.871663 -7.9730835 -3.257209 -4.0097003 6.8164325 -1.5003604 -0.5782492 3.0906978 -6.8132873 -3.9217346 -2.3709698 -1.3661638 8.996938 -2.8527355 -10.480051 -7.8641787 3.8406284 5.626929 3.934004 1.0588104 4.492296 3.410223 3.3583198 -2.8161678 0.35871404 11.365696 -0.19021809 -13.559061 -5.4479194 -3.6787746 -2.5770204 -1.2026137 -0.3746066 6.6023855 2.8248756 3.0826104 -7.18799 -2.8320365 -2.4023864 2.249352 3.91375 -5.5831184 4.700051 5.0838923 7.0640426 -0.08077929 -13.568825 -5.903283 3.490973 -6.329944 -5.7650566 3.6785207 0.17813605 1.0484679 -5.7336907 6.0444884 4.7154226 7.0583954 0.35280654 1.0180596 -0.041658238 -0.34835055 2.6555974 15.168356 12.350841 -0.3747025 -6.9270306 7.362689 4.065176 -0.20720518 -3.4487991 0.7373431 1.6497635 11.16179 -9.438977 -3.5335965 -4.302437 12.381841 4.046643 5.161445 -6.1931543 16.602823 -1.6341982 3.3762333 -12.302345 -2.0754533 -3.7468934 8.660645 3.5904386	Beta-D-Galp3S-(1->4)-beta-D-Glcp is a glycosylglucose derivative that consists of beta-D-glucose having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
25244678	1.5691519 7.805079 0.124131575 -1.8394363 1.4620676 -13.427856 -1.3377635 1.9490343 3.7266243 4.791133 2.4941072 -6.4631486 -5.428574 2.9645252 1.5030589 -3.4939609 1.7846928 -4.742303 -14.7165575 5.7808657 -5.197698 -8.821314 -6.963265 -1.4678254 -6.2014875 3.1204286 0.31007332 2.8032458 0.09722584 -4.64365 -0.24208462 -0.29292464 1.0331702 5.890885 10.997055 -1.2656885 -3.1820486 5.0125933 1.4604722 0.9898334 -9.061757 1.1406822 -3.1495137 -1.6726735 -4.981029 1.7060426 -0.25740406 1.9666564 -3.933758 8.532029 6.912111 -2.3676314 5.5583615 0.5616611 9.117962 0.2669652 -2.009265 2.5175257 -5.906414 -3.1717129 5.4192495 -4.7194495 2.5701747 3.1648643 -3.2738867 2.8090415 3.2632155 3.9924607 -1.877556 -3.7726026 1.7560495 3.82115 -8.972277 0.78662217 -0.84544873 -2.6211326 -8.288779 4.024359 0.2295312 3.7324588 -4.427945 -6.641138 -5.7875547 2.2908044 1.2892628 -1.4048378 6.8468122 2.3110187 4.087209 0.20941734 -1.3246007 -0.7182067 -1.7029188 0.48770642 -3.0618908 -0.6870181 6.4247375 0.06882447 1.1653693 -1.693601 7.6317253 0.82062054 -7.973776 -0.84990114 4.4350433 -1.4368787 1.5522573 0.07052088 2.0078685 2.230338 -6.471127 1.9936514 1.9144343 0.95599973 10.720394 -4.0681076 1.5138428 0.6324736 5.8930187 4.1459365 7.023764 -1.1097718 -9.329737 -0.3399761 0.82793474 -9.03834 8.916924 6.312119 -4.5526094 4.756947 2.8256116 2.3793943 -4.7104053 7.2297163 10.906054 1.2651019 5.2730327 -2.3488727 9.742412 5.6988854 -1.175605 -1.2529796 1.8425423 1.4398923 10.940651 -3.6878717 -2.9673667 9.885045 -7.9258556 1.1029221 6.4425206 3.3236442 -6.3417397 -1.0122827 0.8393302 3.3337185 11.93862 5.691124 8.666393 -3.0560617 -8.067718 1.8415838 -3.829382 -1.4180806 3.6598134 -4.1376896 14.613973 2.9855094 -7.439903 -1.7509283 3.6333795 7.697068 4.5334334 -1.1086516 -0.13842821 -1.0260487 6.077705 5.5854926 1.1651278 -2.9232457 -5.415997 0.9216865 -5.6609507 -2.6994429 0.6127592 -3.0883937 2.4840336 -4.7068596 3.8040657 0.16089852 5.917952 6.6058044 1.4248946 3.0109258 -3.975873 3.465339 3.1896167 0.8693446 -0.9021798 -0.12800369 -2.3441978 -2.9488204 3.9083617 7.8640566 2.7144125 0.5921973 0.61539435 4.1322794 4.5064025 7.881234 0.61682206 0.845117 -3.8774416 -1.2528965 -2.3742561 2.941635 -0.7125275 2.332378 5.240082 -1.8869054 -1.8079627 -5.1905065 -0.7749616 5.2846327 -1.9546537 -6.3475523 -4.5212574 -2.565415 -0.25503665 1.1837322 -1.4126332 2.1224751 -1.3559517 2.240359 -0.45055434 1.3932217 7.822907 -2.8820024 -2.174314 -2.7755644 -0.21493292 1.0653435 -1.7736313 -0.5410952 4.768433 -0.82194656 -0.85115683 -1.2765229 1.5325687 -1.8089067 2.5665429 -0.7883471 -3.7566462 6.514225 5.0184116 8.032445 -0.4427322 -8.823907 -1.4923658 1.9075199 -2.5632093 -2.3241718 1.966384 -0.86634594 4.146769 -0.8692266 2.5449653 3.6932914 4.1695385 -0.613904 -2.2035728 2.9932075 3.0350845 -2.129579 7.0192084 6.148012 1.2093239 -5.1107364 2.9326048 3.683823 4.470663 -5.7285423 -1.0731256 -2.1748936 5.4060197 -6.105076 -1.2957315 -3.7938206 2.2203999 -0.59376764 3.6392474 -3.664557 6.9138975 -1.1860036 0.88541925 -7.764393 -1.5491083 0.19750494 5.7017517 3.851935	1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-) is the conjugate base of 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate having a dianionic phosphate group and a protonated guanidine; major species at pH 7.3. It is a conjugate base of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate.
72276	-0.7687781 3.4425282 -1.5568337 -2.5667448 0.8185247 -8.869829 -3.4054034 1.6561193 -0.2817482 1.8446544 5.853431 -6.3809915 0.58820724 10.150704 6.979772 2.3087144 5.750884 -0.069707476 -11.212344 5.258906 -3.6824613 -7.431707 -0.3663305 -5.322225 1.201522 0.9872501 0.78650606 8.368237 -1.4978046 -0.73035175 0.7218667 -2.209639 4.5874963 4.888045 1.7709991 1.978707 1.1156607 2.0456777 -0.9712236 -3.5707803 -4.00963 2.0567024 1.3259861 -5.22906 2.3374887 -2.9164388 7.3058147 -3.2006197 2.0425625 8.9421 5.0889277 -0.9973252 3.625373 2.4158413 -0.7199091 3.4023552 -7.7276406 -1.3637367 -2.340939 -1.0421959 -2.3198717 -2.6653256 -1.8691077 2.6710618 -0.38218084 -3.8110154 1.8069142 2.4778237 -1.940259 2.447066 3.6598134 0.2746483 -0.12107693 1.0749644 -0.4303674 -5.3457003 -7.381862 10.513571 7.9171324 4.9152393 1.7856077 -4.365179 -0.564622 -0.5624715 1.5072601 -2.7377517 -0.0073312894 -3.7838383 9.956134 -3.6955893 0.23867089 -6.3611317 -1.2130616 0.18704882 1.1259781 2.2855544 1.5049319 1.2008427 -5.3187885 -1.0505313 1.7158741 -7.915676 -8.614129 -1.8563311 7.267587 2.2991107 -2.5086222 -3.2974718 2.3030038 -1.973217 -4.9355597 -1.8535517 -0.25521606 -0.2851684 8.9064245 -6.0176973 0.8281646 -1.9330802 3.0102499 6.7706695 4.1626287 0.6275385 -5.7750335 -2.778097 8.48009 -7.839063 4.6922355 5.913908 -5.4129634 2.8745196 1.1874992 1.5867554 -8.827032 -0.8220013 11.423199 6.297043 -0.9603741 -3.1099405 4.362633 7.654642 -3.3634007 -1.5557679 -0.5508644 4.6751323 9.309226 -6.655066 -2.3103786 1.2051371 -7.1675844 2.0671067 7.729548 -1.9735851 -13.448354 2.8151093 -3.025187 2.87845 8.108514 1.0421776 -0.64512575 -7.8270235 -4.5157566 0.09989946 -1.3717526 -3.410353 5.558835 -2.4651244 11.994225 4.174731 -3.0071907 -6.0996737 -1.3906065 2.9348128 6.7806315 -2.397433 1.4417162 -0.72094 3.4627523 2.4779234 -3.4492416 5.3932066 2.9198153 -1.8645281 -10.587237 -3.1507394 3.8397255 -2.5080926 -3.2017856 -0.12846962 -0.5680946 2.6586037 4.111421 0.05131743 1.404051 0.97281563 -7.125933 1.1929322 5.1609135 -2.545508 -1.4347622 -0.9206222 3.737318 -7.807399 3.7503717 3.8849144 0.44155937 -0.998876 -1.7298621 -2.4378068 4.2852335 2.8714712 -0.2622018 4.83478 -1.0074714 -3.0703568 2.8083873 1.7292553 -0.2681397 2.5027263 -0.6514028 -4.2899227 3.2551847 -7.742862 -4.5513296 -0.28517273 -5.5263 -3.6526148 3.4458191 -1.9583216 0.5801668 -4.0696745 5.6503744 6.624408 3.9279413 -0.455554 -4.146185 -0.094361335 -2.1255093 2.0207808 -0.6889562 -4.8869033 0.09251868 -5.7192283 -5.29645 0.85841966 2.68759 -1.238044 0.79353136 -0.31982687 -1.336801 0.68293035 2.2621396 7.8210025 0.96201307 2.882341 -2.34889 -0.03261302 2.5479255 -7.1189537 -0.74014604 -3.2253175 -1.5122632 -4.7081575 -4.354808 2.6579347 -8.274527 -0.39569998 0.7702895 0.6457489 1.7703142 5.068927 2.9342678 -2.7575302 -0.5856922 9.244203 8.190802 -1.8392909 4.0988455 4.3866806 2.2017732 0.051756915 -9.012445 -5.8738613 -4.0962405 5.4071784 6.3733206 -7.1354694 0.9854748 -1.3132157 8.545882 2.2856565 -0.089571424 -0.52442414 8.114005 -1.0135955 1.1841257 -6.6059976 3.846137 -5.2837024 3.0360463 3.7800915	(-)-epicatechin is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.
193187	-0.5020927 2.5590856 -1.2487656 -3.806582 0.001511462 -5.4674907 -0.0637863 3.245536 -2.3638225 0.48157847 1.7217436 -5.705812 -0.123778164 -1.1988539 -2.0298722 -1.1774658 -1.0991285 -0.21260896 -5.3060603 2.1977649 -4.453419 -3.4800665 -2.1293168 -5.701966 -1.8819244 1.7166955 1.1185628 2.9503381 -2.4011402 -4.0937576 0.47445774 -2.0942647 0.7052786 4.923112 2.7817767 3.6839342 -1.8047676 3.9710705 -0.21303768 5.406758 -1.9937094 -1.2454003 -1.2183045 -0.7421354 -6.2457237 -0.27073327 -0.2834291 2.091413 -1.0486282 4.4629846 2.7813737 1.5336504 0.37228686 2.851468 2.9436147 -0.80992585 2.4018242 0.90573 0.046963107 -2.4995995 -1.3336323 -3.6344306 4.508553 5.4856706 -2.7966118 2.67817 2.864247 1.7937539 0.52579904 0.61916983 1.187412 3.209098 -4.351336 0.7267057 -2.5934823 -0.97638583 -2.9422288 1.6222714 0.6579949 4.0692725 -5.1805744 -1.8710308 -1.3247825 4.7835817 2.1853347 -3.8292885 -0.72314656 3.0401201 5.520808 -0.18267205 -0.88229555 0.5514809 -0.6935658 2.6078594 -1.0877204 1.292202 -0.23714443 -1.0288324 -1.4953191 2.3638778 1.686611 1.6356428 -2.976193 -2.1576834 -1.2397327 -0.84296536 -2.0952632 0.62810516 -0.63486105 3.3991907 -3.0016313 -2.109845 -3.6857493 0.07376582 0.3166968 -2.5186908 1.2938172 3.4505925 1.8367888 4.6006975 2.2868657 1.7277299 -3.7190168 -0.5290077 0.7438453 -4.2345715 6.2020326 6.446229 -1.6586919 1.0765913 6.1666274 -0.19587252 -3.6240842 3.702665 4.2228928 -0.7678053 -1.1928688 0.5319331 9.123453 -0.5493232 -2.1030962 -0.45186627 0.78497744 3.6440618 6.0594106 -7.326665 -3.3531413 4.736217 -4.2423863 1.1249181 1.5941186 -0.83613765 -3.454073 2.2950068 -0.5285702 1.1244757 5.7514896 3.3022263 4.855015 -1.0270835 -5.39704 0.3625033 -2.690292 -4.021956 0.7989099 -3.3789937 7.0290337 3.54972 -2.5462248 0.6571322 -0.18838234 3.3368888 1.2557352 0.7492881 -0.8889998 -2.4301095 7.962471 5.417233 -7.657995 -7.8781557 3.6085167 -2.060172 -3.9794648 1.652515 4.957747 3.2742202 -1.3246597 0.227999 2.725655 3.9424384 5.2970824 4.9521017 1.0683948 -2.9310637 -1.53475 0.5670649 1.3373352 2.7084243 1.7862487 -1.1289687 -4.053202 -1.0913826 1.8193051 3.5380003 -0.5726536 -2.0365481 2.4479775 1.0864564 2.1664176 2.0833263 0.037152126 -0.15480669 0.37856567 -1.8021054 2.023509 1.0798612 -4.6460686 -1.2579585 3.4593353 -0.4707362 -0.92909074 1.8079649 -3.32932 2.9933813 -7.8344226 -0.30167148 -3.3149471 2.3792288 -3.763414 3.508165 0.36888003 2.3050075 -5.051763 -1.2564673 1.4926353 1.4812431 3.9654617 0.35527843 -1.6888669 0.4005736 -0.11049342 0.59294015 0.001675792 0.43081087 1.9275934 -2.3079891 0.020783909 -1.590647 -3.057816 1.1543093 4.9459205 1.5481645 -1.0350702 2.6665187 -1.569361 -0.8672664 3.6981306 -3.8850245 0.40876687 0.3331167 1.1365017 -3.290908 -0.62954843 -0.81866086 1.6232375 0.46279147 3.4309375 -0.0046758354 3.536601 -2.3353713 -1.9174783 -0.19393802 1.9350379 2.32486 4.1715827 1.2419788 -1.164117 -1.4251735 -0.87334037 -1.4326625 -3.8752646 -1.2523953 0.2795213 0.5572937 5.191265 -0.9039553 0.585032 0.35587567 2.4563186 0.100267366 6.4842834 -1.9187068 4.2557025 -2.9794397 -1.4176478 -5.251243 -0.18673667 -0.6115541 3.0409582 2.5052605	D-lysopine is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is an amino acid opine and a L-lysine derivative. It is a tautomer of a D-lysopine dizwitterion.
56680033	-5.8032446 7.924071 -0.6759672 -4.342094 -2.4514105 -15.157114 -12.450352 -3.4202533 -0.8792745 3.62177 15.631815 -14.038536 0.0055452064 22.135035 10.148843 4.5286226 6.2964916 -0.846737 -24.310753 14.6010275 -6.789582 -7.7573905 -1.8910178 -11.118696 -6.3184814 0.40581852 -3.0075684 19.05609 -0.9195206 -2.259566 9.132858 -5.153091 7.300489 9.64082 5.558173 5.0162444 -0.6519973 5.4526377 -3.1239212 -5.9384413 -6.2794285 7.455258 -2.9672854 -9.744893 5.676538 -14.089325 12.767721 -8.959236 2.0016675 14.516643 11.538968 -6.3988137 7.613481 4.5321894 2.7554126 3.2002163 -6.623435 0.05559206 -8.592239 -3.931617 -5.329722 -6.42627 -5.619447 12.644514 1.3486874 -9.414784 6.438345 2.1905918 2.7140553 2.5071914 0.36801168 3.2587016 -0.79122376 4.3731337 -1.5846164 -5.4332366 -15.974422 19.639112 12.534312 11.092279 -2.7959821 -7.849121 -0.80622745 -1.6992544 2.2236242 -6.730941 -1.6169935 -6.405955 23.438564 -5.0763173 -3.881267 -11.011024 1.8077998 0.84059685 1.6415124 7.106073 3.87185 0.7953615 -3.6322265 -2.3790984 3.962689 -13.468987 -13.875274 -6.897336 9.244547 5.98078 -2.4108527 -11.699374 3.975197 3.6667237 -7.4283886 -5.894578 -6.555253 -1.6981776 17.408354 -7.610359 -0.9365202 1.1799371 5.15387 5.7645516 8.568406 2.587407 -9.345089 -2.9794896 15.760722 -19.56173 13.400733 12.2078285 -11.812575 4.873076 3.2564468 2.3868427 -16.456266 4.2751455 17.239363 8.437743 0.13765194 -3.6948874 8.829384 11.430626 -7.4157834 -1.0076193 -2.885205 6.4069552 16.9663 -15.900817 -2.2237515 4.443883 -11.291668 4.755732 10.757354 -3.1879292 -21.886496 5.6519713 -2.3013062 7.8515673 14.197604 2.5385358 6.0650053 -13.233096 -12.339599 -1.3493108 -4.69369 -6.352057 12.383185 -5.029958 20.275627 11.557711 -7.131554 -5.5472493 3.170796 4.9215555 10.154219 -5.041189 2.5442019 -3.902623 10.135508 8.087373 -10.541772 1.0236323 2.8282566 0.42067337 -15.413788 -4.8496847 9.345822 -3.1417859 -4.156447 1.0958742 2.7541456 3.2381551 4.7307267 -1.4608779 3.4461236 -0.6593643 -6.692594 1.0523194 5.59525 -5.0557137 0.7395249 -2.0909743 6.322253 -6.3747473 7.579566 9.034978 6.6183977 -0.105713 -4.4696836 -2.2259154 6.0236135 6.159316 -3.035017 3.7892523 -2.346838 -3.973656 2.9551566 5.794348 0.61007416 7.868499 1.3472612 -5.93418 9.103845 -15.997965 -8.9157715 2.4081714 -11.752514 -6.1006837 8.384773 -1.1292534 -0.21130034 -4.545651 7.176337 15.012093 2.1083708 -2.560311 -1.0870178 0.15938231 -4.350546 4.2998137 -4.99895 -3.764458 -0.49976867 -8.422364 -3.9817936 -1.2763436 6.754268 -0.9657022 3.2430224 -1.8782753 -4.355852 1.7408032 0.4952877 10.0598545 7.9334617 1.9024147 -6.1015472 -0.7712857 3.1093376 -13.576409 -0.3772977 -2.5774734 -5.834746 -7.682854 -5.177121 5.6027966 -9.602248 -1.8758687 -3.7534106 1.3262601 2.213533 6.6092825 5.0658565 -8.021527 -0.9316314 10.837048 22.095284 -1.1756533 9.283674 5.0872045 5.0849166 1.3056753 -16.537025 -11.344342 -12.782781 13.904366 13.102151 -10.233639 2.671888 -2.5938222 12.551567 -0.00459674 1.585815 -0.30544013 18.729206 -8.525475 4.7675977 -11.274794 -1.9232025 -5.851868 3.7280452 10.538071	(-)-(7R,7'R,7''R,8S,8'S,8''S)-4',4''-dihydroxy-3,3',3'',5-tetramethoxy-7,9':7',9-diepoxy-4,8''-oxy-8,8'-sesquineolignan-7'',9''-diol is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a dimethoxybenzene, a member of phenols and a primary alcohol.
11966177	6.485195 22.136612 4.4468617 -8.776214 8.496749 -26.603245 -3.2353954 17.41177 3.219933 14.010136 16.119343 -18.268562 -1.5858364 7.313728 4.8759375 -9.158102 6.142138 0.94216305 -36.759796 14.3849125 -22.373566 -19.738071 -18.169243 -21.529016 -17.037537 9.630667 4.632558 20.54073 -9.472427 -15.919947 0.8302063 -2.0518982 2.5143082 18.306776 21.464912 10.321297 1.5674504 24.475775 -1.2483518 6.1648264 -13.937325 -2.315714 -5.5790253 -8.378231 -23.473867 -0.37050742 5.9564595 1.9599457 -1.8700392 13.841124 22.461233 1.6932354 14.0174465 12.864102 19.984821 -8.1909685 4.321919 -0.76744163 -7.816842 -14.785893 3.857816 -17.685677 13.359149 22.111929 -2.2055686 -0.80916196 5.607985 0.7505902 5.999569 3.805204 0.32491153 6.90131 -22.835451 12.439977 -1.6980916 3.5349393 -17.614254 11.981877 6.0636716 7.146592 -12.023087 -10.042908 -0.2606657 12.068742 3.2374957 -4.0876966 14.704779 7.8426905 21.750107 -12.194162 -3.443809 0.8554319 9.078398 3.1615653 -5.2373047 -0.39600694 14.268564 -2.95672 8.218988 6.2427278 12.781914 11.24162 -14.162821 -2.9200268 -4.026725 -0.23651758 1.4129975 2.1317317 8.054042 25.781603 -20.002113 -2.1714554 -15.435611 -3.2149696 14.477205 -3.8612795 -3.489087 4.396852 15.738547 17.04144 21.452095 1.1258401 -28.889486 -0.99069846 11.945221 -26.235147 31.279745 19.670826 -4.367661 22.464443 18.31045 -1.5953066 -19.863993 21.384361 29.566479 -1.7307389 9.080487 1.9556944 32.88898 15.248098 -5.2531548 -5.379741 4.250166 18.774752 32.18587 -28.773363 -8.736445 30.14384 -26.921148 5.3420973 17.700838 0.07887043 -26.701834 5.998605 -10.179254 7.5807047 23.087421 25.404667 29.724756 -12.0278845 -17.89691 1.7393962 -24.694666 -13.041591 11.727587 -10.524874 33.563404 14.926927 -17.170513 0.9235722 8.213243 16.33058 12.118023 -6.1830125 0.08440011 -6.2466316 30.469313 11.998772 -8.086983 -10.819974 2.056253 -2.3600557 -9.20162 -1.0772572 18.93174 3.9841337 -3.053866 -3.964739 6.087828 2.6290507 16.704233 17.393082 1.6359907 -4.9135327 -5.019096 8.595989 3.035925 -0.5064521 -0.4954551 -1.5217721 -10.643986 -11.07033 13.771753 17.323135 4.1960654 -0.32047313 2.5760958 -3.7564728 12.183339 13.909995 3.4618282 4.208435 2.6706266 -0.1028053 0.5037426 11.981498 -9.363139 7.683197 16.183262 -3.9138417 -5.423645 -6.0187144 -9.304346 10.630242 -24.916567 -9.322939 -8.666814 2.6700895 -1.5406458 1.7822362 -0.26492205 13.487762 -9.404696 -7.4963574 0.23745622 1.8184237 22.653904 -3.341105 -5.8063745 -4.8805885 5.5733867 -1.0823056 0.59421605 -6.444357 14.934802 -0.43356752 1.832952 -10.48326 -6.0626216 1.5453786 17.144304 8.08974 4.541785 2.5442712 -2.6242948 6.699338 7.3797445 -23.679186 -8.405427 -3.73952 -2.4704893 -12.015436 -4.489198 -4.78967 9.243545 -3.407639 9.165017 -0.7273093 12.648545 -7.914672 -1.7242123 3.7020378 12.297816 -1.6636009 23.093641 10.4923315 -5.792247 -15.590988 3.402021 0.12577842 -1.1068153 -6.9243546 -8.734369 0.20578125 16.56378 -8.435939 0.70818186 -6.580805 11.67595 -3.7100983 17.384924 -3.35698 18.124554 -6.973209 3.449529 -22.482248 -0.1237436 8.13722 8.577141 10.053078	(S)-3-hydroxytetradecanoyl-CoA is a long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxytetradecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a (S)-3-hydroxytetradecanoic acid. It is a conjugate acid of a (S)-3-hydroxytetradecanoyl-CoA(4-).
49791957	-3.2947912 6.0961866 -0.17111465 -2.8022046 0.31887454 -15.816857 -5.5465484 3.2804906 3.6342041 3.1110687 6.0368943 -10.834012 -3.5572293 14.207935 8.015531 -2.0287638 6.861018 -2.8978333 -20.622768 8.13346 -6.5581145 -10.666308 -3.0897484 -7.777568 -1.5417423 1.0402483 -0.58749217 8.989166 -2.2861645 -4.5177574 -0.46231258 -1.9229405 6.622822 6.8200665 7.1347833 4.0443573 -0.9760169 4.6774817 2.2749712 -1.5310476 -6.017697 1.4019394 -1.8567742 -5.9576755 0.97392464 -1.0157743 8.464038 -1.3245751 0.977269 14.333208 8.771998 -1.0614763 6.4031096 4.259771 3.9160256 1.5938743 -8.720106 -2.3961568 -4.845377 -1.5031859 -1.3847406 -5.311243 -2.0184207 1.1540728 -1.7861638 -0.19151177 3.0742621 5.275465 -2.5833352 0.6138662 4.1018596 0.36043435 -2.9459796 2.00737 -2.5423224 -6.53619 -11.666585 14.629579 7.596695 6.9496236 -1.0350822 -8.342199 -1.0505242 -0.08294586 2.0721648 -1.3931222 3.9406235 -0.8482111 11.438216 -5.649238 -0.9655382 -7.6711946 -1.2829593 -0.9798647 1.36225 -0.69450855 4.5675335 2.3580031 -5.523144 -0.8480426 2.1887207 -7.20154 -12.434561 -2.257778 10.003026 2.5252063 0.41905046 -1.3934224 4.04231 -1.1006851 -7.533508 0.99949896 0.50132513 -2.0863457 14.058738 -8.18831 -0.7808247 -1.0513998 7.78199 10.281074 8.052346 0.83452743 -10.2914295 -4.8606257 9.465808 -12.46904 9.026282 9.51017 -8.763919 4.3283095 2.5615509 3.5928714 -11.140047 5.234141 18.524086 7.893011 0.6985626 -6.2111006 8.665126 12.455772 -5.0661263 -2.401081 0.061402045 7.2640867 19.00964 -7.5678854 -4.021736 6.8094506 -11.241948 0.45396125 13.068938 -2.3937945 -18.176958 3.412977 -4.6464176 3.9864244 12.625805 4.070545 5.251449 -9.683769 -8.25876 1.3937787 -3.7596068 -4.1351056 12.095803 -4.610673 21.264137 6.4281297 -5.797016 -4.959829 2.0305786 6.444508 9.877368 -4.2598023 0.79152095 -0.789558 8.865186 4.2941556 -3.725831 3.9188683 0.600635 -2.0059283 -12.91319 -3.5967193 2.576464 -3.6076953 -3.7948377 0.09772159 1.2038721 0.7682144 7.8533325 0.9359376 0.27647853 3.8052344 -8.21788 2.0378892 4.2186346 -1.7395444 -2.1412416 -1.5472536 2.0461788 -9.702628 3.1024115 7.6356797 1.036236 -0.7410465 -1.5527238 -2.4965932 5.8964567 5.2658257 -1.1384115 6.530672 -2.1868794 -1.0440067 1.698856 4.3658185 -1.4955164 6.1450744 0.642036 -6.8357844 0.58219475 -11.017743 -5.699851 0.79751277 -6.9278812 -5.1916943 4.594741 -4.079528 3.9648266 -5.08875 4.8182216 9.684846 5.10785 0.31054533 -5.830793 -1.5498458 1.5609007 1.3363761 -3.6940908 -4.7794104 -0.9159455 -9.135224 -7.6839933 -0.06733882 5.7682734 -1.1437991 4.372945 -2.3315103 -3.7632723 0.96139157 3.0697918 7.64843 1.5373585 3.4662662 -1.069649 2.6349714 3.7886784 -11.503075 -1.8682983 -6.081412 -2.4461322 -6.608551 -3.5415514 5.6431513 -8.106409 -1.4960285 1.3227464 2.1680756 3.9189377 5.5389895 4.6670127 -2.3100436 -0.15541746 11.192227 15.747578 4.431682 5.5037823 2.942414 4.705429 1.2716228 -8.30535 -8.501637 -4.240623 6.608077 9.098377 -8.344249 0.1862399 -2.440499 11.848338 4.311817 1.3572334 -0.9896387 13.495874 -2.967331 4.696552 -9.113389 2.6246228 -3.5274637 5.280338 5.5166044	Vitexin-7-olate is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin.
44472336	0.67640626 5.5844955 0.88463515 -2.3952956 -5.7454915 -5.653632 -0.36024055 -0.38578433 1.4381201 5.463851 3.2417667 -2.405605 -0.38228172 2.3738968 1.1267154 0.39126158 6.5540743 -2.790669 -11.427315 7.2323804 -2.5281653 -6.655924 -6.7500486 -3.408687 -4.8458266 -0.013543278 1.3441045 5.539011 -0.6675231 -4.132339 0.0762286 -3.3793433 -0.097083226 5.330669 8.6232195 -0.16128412 -2.3286953 7.410656 0.8896592 0.28483683 -5.4905753 2.0059526 2.4321752 0.07938458 -1.9663501 -1.4314418 -0.10200213 0.9614873 -6.5046554 6.615287 6.244797 -2.422902 4.3200006 2.9442883 4.899877 3.4041595 -2.6671863 6.923346 -1.4174818 -0.7856425 4.1326437 -4.4043965 0.1458384 9.767789 -2.79304 0.48113304 3.4495733 0.11071819 3.1715288 -3.8369992 0.5992767 2.9152362 -6.7070203 1.2652522 0.17327318 -1.6172712 -6.9347234 6.4245877 1.7492888 4.5822144 -6.068808 -4.2300553 -2.1050584 4.7333555 2.2789397 -3.3232756 2.2550092 1.6017189 6.504717 -0.12774912 0.22827944 0.8206051 -0.72073346 2.9668024 -1.1194092 1.2576199 4.6223106 -2.8552647 -1.5332758 -1.6980488 6.6245527 -0.7648355 -6.5907273 -2.180075 1.727839 1.5792817 -0.3433864 -0.39570284 0.4270488 5.143024 -3.4666626 2.4261947 -0.62097216 -0.6635816 5.342114 -3.2108161 -3.7375746 1.0127203 4.90426 3.85059 2.1322896 1.163944 -5.393339 -3.0305028 3.8106408 -8.432217 4.50432 6.277923 -3.8788402 3.551772 -0.5381351 -0.34413913 -9.029146 6.146369 8.952182 -1.5424552 1.5418665 -1.7210021 11.062697 4.551006 -4.0115767 0.7008895 2.363307 3.135808 10.284519 -7.987544 -5.2388735 9.183893 -5.528515 1.8176374 -0.20701337 3.2288752 -6.029694 2.2837276 3.9169207 3.8573344 7.6542683 8.574528 8.411519 -2.0500848 -7.4926677 -0.59414315 -4.0903177 0.38759017 0.6139949 -2.1938665 12.669898 3.561405 -5.3486547 0.86619425 2.4641557 3.6198087 3.3792906 -3.387232 -1.2336395 0.96207845 11.599814 5.603763 -2.5111773 -1.40967 -2.624651 -0.95364213 -4.602598 1.5923113 4.1094847 1.3178729 -3.391251 -2.1266801 3.3614306 0.13916929 7.8806252 6.0291643 1.7981217 0.22576201 0.087271616 4.591753 7.091864 1.0465298 4.8285193 0.10691515 -1.9541447 0.36293334 4.983675 6.6636024 2.6154087 -2.6134024 1.1350026 -3.0019295 1.6664745 4.54784 0.5117642 2.6412249 -2.4659884 -3.0132937 2.6385345 1.6872655 -2.4352689 -0.88381124 6.353041 0.54546726 0.8034889 1.2137358 -1.3157462 6.867995 -9.213878 -1.1497024 -3.4794002 2.200222 -0.26865727 3.544912 1.2914252 2.8032966 2.3000023 -1.5333766 1.1328858 -0.05891726 3.65715 1.5033896 -7.845993 -6.342219 1.9009562 -2.4817495 -0.40028155 -1.6128567 2.293427 -1.4975929 0.2762207 -2.819548 -3.8879588 0.87712693 2.1180806 2.6647978 -0.120069824 3.2328212 4.3338504 2.8883593 2.148851 -8.481099 -1.7113953 0.53840363 -3.8331456 -3.0680697 0.22585046 -3.0835872 -0.35639042 -2.8098 4.3113174 1.4711766 5.302466 -1.9379212 -2.6464055 1.8523455 -0.48975313 3.0315225 6.990832 4.365915 0.36878386 1.1834209 2.3953745 0.5557262 -3.6265035 -2.3584168 -3.1972425 0.649857 5.4877086 -4.492486 -4.2705197 -1.1131222 4.8902373 2.430661 5.1680226 -5.585092 10.978347 -0.781174 1.853439 -7.396941 -1.0446465 -1.6660079 5.457568 4.2286763	(allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onic acid is the carbohydrate acid derivative that is the allyl glycoside of 7-azido-7-deoxy-7-epi-Kdo. It is a carbohydrate acid derivative, a glycoside and an azide. It derives from a 7-epi-Kdo. It is a conjugate acid of an (allyl 7-azido-3,7-dideoxy-beta-L-gulo-oct-2-ulopyranosid)onate.
25244344	10.311659 21.104105 7.835427 -12.178845 7.788406 -25.765106 -6.487631 19.070923 1.2246428 15.355785 21.503387 -17.839756 0.32409275 5.1651535 4.8423924 -13.400295 4.141282 3.2729936 -35.214348 10.79325 -23.561838 -19.22555 -17.341312 -24.543173 -18.329292 12.513186 4.885262 22.430044 -12.110792 -17.938122 -0.5132047 -5.130094 1.5386153 18.41419 23.727184 11.704008 0.9570335 26.711842 -1.347007 9.436987 -13.987613 -7.2288275 -4.354477 -9.200491 -22.03883 1.6472971 6.14517 1.0234301 -4.5271792 10.080366 26.497517 1.246281 16.66211 13.452515 20.39019 -10.729318 3.37494 -2.8003685 -8.133857 -13.550513 4.367666 -17.412706 8.629037 20.432901 1.9827412 -0.032364044 6.5925674 0.6554542 7.5221786 -1.2486473 0.7285754 4.834466 -21.836485 10.692814 -3.544344 2.974088 -18.885612 10.9013815 7.2869434 6.5089746 -12.74731 -11.415289 -0.8661775 12.20487 3.710568 -2.499316 13.311785 9.528765 22.634125 -12.540193 -2.0425918 3.9665182 10.285719 1.5759156 -7.6794295 -1.0924022 15.46684 -2.1143122 8.913471 9.043166 13.089267 11.582561 -13.12382 -1.1461381 -8.440175 1.1701306 2.823154 -1.549794 10.517152 26.551018 -20.91689 -0.43442696 -17.121292 -4.3720536 16.244099 -0.3597752 -4.793755 2.989254 18.158941 18.941708 27.218626 -1.0655222 -27.063587 -0.9297759 14.516166 -33.021305 31.832733 22.168163 -1.3603371 24.27625 19.476362 -6.0591736 -19.272223 20.392258 27.681564 -0.1521143 11.83791 0.9952285 33.308033 14.804246 -4.300054 -4.922937 4.5560875 18.82536 32.322052 -31.51254 -7.92424 32.84108 -26.403322 2.639654 15.742832 1.2827013 -25.439745 3.1371315 -8.761767 6.675993 19.3847 25.957426 30.810703 -10.805749 -18.848621 4.855575 -22.894146 -15.248265 15.023496 -10.592509 28.467342 18.332035 -20.656681 3.622078 9.199988 17.928593 9.014596 -6.0638566 -0.30124474 -7.181754 30.811665 11.850926 -6.654989 -13.684181 2.3212898 0.53724587 -9.690773 -2.695717 15.66421 3.2211463 -4.518428 -2.916145 6.443369 5.395663 14.927193 20.407494 0.20625731 -3.0767968 -7.29382 6.106858 3.7047265 0.13573086 1.0935619 -0.120194 -12.924616 -10.951177 12.856951 18.775944 3.2865329 -1.8553017 3.5729403 -3.3449469 13.247418 12.404493 -1.5467257 2.5473402 4.513351 -2.9727619 -0.11971417 8.87778 -8.161168 5.3785214 17.674463 -2.5956254 -4.642278 -3.5198002 -12.6778555 9.7825775 -27.487295 -8.165164 -7.1001096 -1.2269404 -2.9010756 3.1434386 -1.9542245 14.361265 -8.646133 -9.408929 1.7966137 1.5533983 24.868303 -5.3556366 -4.5648575 -3.9030294 6.400179 -2.7518559 1.0139223 -8.902094 14.012176 2.534165 4.9219503 -7.4318614 -5.9507093 5.1662245 17.136683 6.436778 5.2429285 1.4271826 -1.6334019 5.713433 9.078061 -23.759819 -9.370915 -7.6941237 0.13350672 -11.239488 -3.782486 -6.385732 10.1436 -3.7172997 6.83331 -0.6380005 14.743951 -7.9062314 -3.8040433 2.944611 14.953391 1.163682 20.428825 12.205583 -2.8190815 -14.807327 5.9181175 0.35649502 -1.3173953 -7.0670514 -11.714342 -1.0989 18.271616 -4.7197843 0.9358628 -8.307729 11.353014 0.0040456355 21.20337 2.721551 17.044243 -5.83142 6.6140404 -19.85116 0.670215 8.954945 8.0786295 10.559979	Trans-2-octadecenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of a trans-2-octadecenoyl-CoA.
138911164	-0.90520173 8.070639 -6.247016 -3.945474 -5.013513 -8.682674 -5.594269 1.5561019 1.337464 5.337889 8.806463 -9.58534 -1.5638072 9.7527895 4.2640114 -1.9889263 9.586588 -2.173118 -19.19372 5.051433 -2.8061392 -13.781751 -4.2222304 -1.6190665 -2.8569133 -0.5371576 -0.87830096 10.379628 -0.25410417 -10.721181 -0.061035525 -2.9012375 1.335814 9.708945 8.071919 3.9898655 -4.189595 7.404084 -2.3055975 -0.8504889 -5.6348653 2.620943 5.738319 -9.983118 -1.2989805 -0.86034966 3.8708315 -3.8405552 -1.5635726 5.3124285 7.3472276 -5.7826996 6.5120454 2.9577303 1.1961515 8.297593 -7.214384 -0.8578074 -4.76583 -2.3407981 1.9243095 -1.4572184 -3.5153248 10.735831 -7.012653 -0.02434342 6.2503085 7.7465916 -3.8607545 2.8020988 -0.7427925 1.6316807 -7.7306805 0.06516516 0.7669709 -4.2929206 -3.585095 9.937452 10.030271 12.124527 -1.5187731 -4.8106856 -2.517213 6.0379734 1.8633019 -4.676917 2.9370348 -1.7104143 10.492734 -5.071162 0.31372014 -0.7910228 -3.4846811 0.23095258 -3.5975516 5.994719 1.3378682 2.510567 -4.731739 -1.004427 3.5204892 -10.937436 -11.155439 -0.31137678 8.82022 2.1731806 -0.5391418 -5.6310997 -4.032574 2.227495 -7.700919 0.22463635 -0.9705702 -4.539804 11.8258705 -3.1308692 2.664624 -0.14792284 1.1560673 8.416119 2.838576 -1.0352657 -8.06506 0.04448539 6.4633427 -10.134042 8.6609745 5.6016445 -3.2675383 4.9072084 5.6558113 -0.45839027 -12.878208 4.1708403 14.38821 5.975354 3.7143261 -0.78301597 9.345322 9.123888 -3.351068 -1.9574692 -5.257945 0.8910958 6.748925 -6.600641 -6.894408 5.3269114 -7.5895295 -2.1593382 5.520068 -2.5592978 -16.010038 3.2941241 -0.60048217 -0.66515636 9.873972 1.4318099 -0.3043757 -7.792311 -3.784604 1.8065695 -5.9553456 -2.2781124 0.64804775 -5.9498568 18.15207 7.4137836 -8.919267 -4.8877416 -0.19378659 5.2601557 7.384236 -1.6055357 -0.5741618 -3.9868221 4.9159245 3.3816323 -3.4753792 3.7794688 -1.5655745 -1.0868695 -12.3906355 -3.9250822 2.6267226 -3.2427857 -10.102938 7.300618 0.0511493 -0.40812808 7.853206 4.7274647 1.9263809 -0.79197836 -1.3524678 -0.6909407 9.802192 -3.2387657 0.0048914067 3.2170165 2.2993393 -8.357208 2.9390693 6.385773 3.5606165 1.6609535 4.036633 -1.3125064 6.2361374 4.772444 0.034444697 6.9675856 0.61242414 -4.8227115 6.4874096 0.42870265 0.1626009 4.5626554 -0.7653413 2.3916852 2.348111 -10.145183 -3.51965 1.7067997 -4.8481474 -5.263195 2.995555 -5.8231516 1.7487777 -1.9740373 5.5775495 5.738001 2.3016293 -0.475546 -2.0894961 2.6671114 -1.184531 -1.7443545 -1.5038531 -6.1048775 -2.2413263 -3.8573487 -6.7696924 3.1577046 -3.8073628 -5.496007 1.1951079 4.0048404 -2.6078837 -4.036062 5.2482963 1.4151828 -1.6274498 4.5618443 -1.5806615 2.7308154 4.4505243 -4.227304 4.9132404 -2.3605824 -2.2792926 -5.082772 -5.1506543 2.676643 -4.5354986 -0.8959109 3.3925614 1.2949245 3.2907352 1.2114127 3.1754396 -4.292929 -1.0953311 13.266048 8.979478 -2.8384266 2.1266341 7.694812 -0.6402925 -5.3031363 -14.037886 -7.709845 -2.8841658 6.205606 2.602961 -7.3457766 -2.3476005 1.2025379 9.487191 3.448201 3.024626 -2.615925 12.779412 -0.88184667 -0.6015951 -10.533281 7.0579944 1.7990232 6.0696287 7.4187	(1S,10S,10aS)-3-(CONH2)-9-Cl-1-(Me2N)-3,3a,4,10-(HO)4-10-Me-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracen-6-olate is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference It is an organic molecular entity and a (1S,10aS)-3-(CONH2)-1-(Me2N)-3,3a,4,6-(HO)4-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracene.
9977422	3.0449784 8.775645 -2.7243643 -3.9276412 -6.19092 -8.221779 -8.805406 1.2276418 -3.1815271 6.753981 11.594048 -7.9045877 4.443132 8.784393 3.7224624 -5.6654267 7.761625 1.2917023 -17.783398 5.349823 -2.359876 -11.815295 -4.4612045 -2.7179074 -7.78155 -1.4546379 3.718307 13.061136 -3.5766246 -9.063899 -0.9562382 -4.59572 -2.6865928 6.4613543 11.269805 6.255939 0.70095754 2.9259806 1.2987947 1.0206623 0.5144881 1.6610148 3.0833037 -4.642783 -2.7809052 -1.9068184 0.20828423 -2.06073 -1.750957 1.1034253 9.367622 1.2759454 3.4294908 3.4587133 -1.0943233 1.8699322 -4.2314196 0.19991644 1.0727485 -3.469911 3.3946664 -4.5052667 -3.7565498 8.14714 -1.5079582 1.5609323 6.9901385 5.687995 3.5984104 -4.3110623 2.9557235 0.92299443 -8.3761425 0.8202957 0.14226788 -1.6659709 -7.9205847 11.444526 5.0670776 10.623393 -2.614454 -0.061257314 1.231766 10.123312 0.936473 -5.0578384 -1.4030108 -3.786978 12.863132 -4.4165044 1.2740315 -0.21875079 2.9568112 0.23869841 -4.437592 4.574353 2.588201 1.5230951 -4.478926 -1.1536871 2.2077417 -6.9750276 -8.333581 -2.9061103 2.5038705 4.544114 -0.66915256 -4.3683887 -0.91037005 3.1548674 -5.2579255 -1.7005268 -6.8251224 -5.2253804 3.4571927 0.4955243 -5.321822 2.9672441 4.5523014 7.808826 5.48963 -3.2949367 0.538623 -0.57693774 7.0100408 -13.9667845 10.781428 7.0410476 -2.9552126 6.558317 6.7960505 -0.32883027 -6.8859124 3.5325227 10.62013 -2.0273829 0.9495255 0.7027971 8.299694 8.626269 -0.95560956 0.11982055 -1.9498408 3.2398186 7.6504345 -11.007132 -5.325669 3.856538 -4.5057807 -5.6039844 -1.4681687 -2.6622703 -11.640879 4.7761397 3.6870704 -3.8736596 1.9577394 5.995588 6.5038075 -4.6230683 -5.51185 7.1222925 0.15250635 -4.5506573 4.669811 -0.81148016 9.524673 8.298704 -7.348332 -2.463178 -1.1091526 9.540242 1.6652285 2.3868425 -4.3456273 0.18595375 7.696106 3.7007346 -2.3070085 -0.13899831 1.292837 0.8667425 -12.066575 -4.566292 1.7907976 1.9349887 -11.438715 4.7985325 2.0714695 2.8376298 5.5466127 7.963395 3.341454 -2.9779685 5.2312937 1.4557987 11.88633 -0.6672721 3.9441698 2.485513 0.86104536 -1.997963 -0.55902284 4.4914136 1.0084716 0.4851905 5.067353 -6.8906026 7.073845 0.71750504 0.66714543 4.577636 4.73222 -5.557522 4.546052 -2.004683 -0.35700834 -2.206287 1.7382476 0.17634061 1.0864403 -0.413257 -3.7251892 2.2285333 -8.047731 0.33329096 -0.27259323 -0.20412919 0.7493959 2.446117 5.0443993 7.064584 5.397505 -5.3675137 3.34592 -2.3138793 0.40111512 -3.851752 -4.3217535 -10.827618 -5.957907 -0.80067575 -3.5296483 -1.1433272 -1.5291677 -0.537386 -1.4192889 0.8668191 -6.203642 -0.74613935 5.5382266 3.261975 -2.3149514 0.540959 -0.7094017 -1.2639998 6.391305 1.3290868 -1.6349434 -2.8636239 0.601165 -5.69902 -4.204721 0.18839565 -2.0401344 1.5657701 6.6786118 -0.24034026 4.02708 -0.18146212 0.81288207 -4.2994313 -1.6227838 6.3384724 4.1999135 3.080595 1.907545 8.057564 2.5447536 -4.2328277 -12.356716 2.6604302 -3.5943718 8.491956 5.6666293 1.591312 -3.8146248 2.643222 6.1886864 4.8306766 4.382559 2.9906359 7.6660523 0.14078464 -0.9758714 -5.9302416 3.5307157 0.80577004 1.1393852 6.08584	CT2108A is an azaphilone that is 7,8-dihydro-6H-oxireno[j]isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, an epoxide, a carboxylic ester, a secondary alcohol, an enone and an organic heterotricyclic compound.
11966097	7.8591394 10.146803 -5.9520216 -2.9673886 -5.7240343 -10.124132 -14.84038 1.7333798 2.2573326 12.384243 6.653981 -6.4598513 2.1330438 21.0199 9.345255 3.2110255 14.974523 -0.45205975 -13.770497 14.703707 -9.973688 -15.24502 -11.544415 -6.313272 -6.4809675 2.6512237 -0.25754213 18.514212 -3.4634335 -9.73642 1.3476241 -3.755405 3.2572641 12.173903 12.132861 0.79916537 0.8048036 10.014825 -5.0218086 1.6213474 -7.3451667 9.242388 15.940372 -5.1646185 3.283387 -9.647577 6.631335 -7.248042 -5.1767316 10.229472 14.656515 -9.541315 8.365007 -0.047344327 4.1609325 7.880831 -4.878837 2.902725 -5.4196258 0.99430794 7.8845377 -8.895832 -6.717418 13.836966 -4.841107 -2.5188239 -1.1948293 11.519418 -1.3082104 -1.3435948 -0.5014236 7.0455713 -7.943181 -3.8845298 3.1855915 -8.320923 -8.304603 16.126749 10.42583 15.852222 -6.1238823 -7.0803685 3.6574712 10.631909 5.05936 -11.10983 3.4295065 -8.91981 22.96194 -8.857319 -0.59506875 -1.1039559 -3.7675543 7.744079 -4.8380923 6.6119676 -2.2207398 -0.46429312 -11.97607 -3.9864817 0.625284 -15.792702 -15.077218 -2.3854432 13.923297 1.2231536 -2.3287394 -16.68916 -5.0633125 6.2451878 -6.755749 -1.311976 -2.2742631 2.2387955 16.707043 -7.8903875 4.921888 -2.0311043 10.334388 9.4946 6.505373 -0.32177544 -10.006382 -5.8901653 17.29908 -19.700754 19.556887 5.609935 -5.1198716 13.826703 10.301833 7.0373335 -19.918146 8.460201 22.17229 9.58842 3.7268958 1.1772376 10.1960535 17.955812 -2.7578516 -2.019219 -2.10404 7.652885 9.90659 -10.228465 -6.926617 8.429076 -9.372718 4.3824444 3.8273401 -4.1740932 -19.470215 4.3041825 -1.4596575 0.1647959 12.921678 5.6621146 7.2399073 -10.621162 -11.21793 0.46498883 -11.347434 -4.676134 1.0968359 -7.29816 16.691383 8.646539 -13.37187 -7.919205 -0.8664787 5.6793823 7.318526 1.6957711 1.5992821 -3.4467301 -0.48782772 10.615358 -2.7872717 6.6008034 3.9660168 2.4891126 -12.435398 -4.323781 9.931296 -9.519971 -12.809834 5.587274 -2.2163506 4.7562323 14.293867 3.9535902 4.3607383 -1.8688279 -6.3142343 1.2011672 10.683272 -4.2923565 0.9898097 3.8657923 3.3267362 -13.006093 8.493827 14.801503 2.908615 4.7652187 6.9718037 -4.199049 6.905265 11.335234 2.4095511 3.5347836 -1.8300228 -4.917183 4.186236 3.5071373 -4.3235016 -2.3791893 -0.94307315 -6.936112 8.71611 -10.66105 -6.752376 -2.2931218 -7.6160035 -12.239465 -1.1723502 -0.8233401 1.2431377 -1.9450157 3.7641075 6.937762 8.306444 -7.9260774 0.34900713 6.77139 4.0840597 0.6110574 -1.9994388 -10.815607 -4.385936 -7.8411584 -10.134853 1.475444 -5.841002 -7.0027256 3.53813 2.7159343 -6.3594346 -9.342529 5.8381567 9.760914 2.344469 3.0429673 0.23280361 7.9894733 9.812319 -12.655841 3.7324836 -4.3650465 -12.461217 -0.46083838 -14.984533 -1.6303761 -14.967616 -8.057081 1.5292859 -2.1584084 4.17343 5.0461645 3.5867493 -0.14251015 -2.2533677 15.446148 9.095583 -11.7989235 2.6025288 3.2504997 -3.0214207 -4.902394 -17.093433 -9.029188 -7.488368 8.367245 7.177692 -15.384197 -5.135668 -0.6094082 6.871808 3.7373042 0.37448347 -2.9760907 18.255562 0.8822738 -3.1995306 -18.582834 6.153817 -8.339234 -1.2502154 11.897926	Cytotrienin A is a 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from Streptomyces sp. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antimicrobial agent and an apoptosis inducer. It is a lactam, a member of hydroquinones, a macrocycle, a secondary alcohol, an ether and a cyclopropanecarboxylate ester.
57339225	0.37633872 8.299031 1.6081635 -0.84394014 0.6854356 -13.773719 1.4335992 2.4362788 5.9016094 2.4172063 1.7628657 -5.752959 -4.521728 4.429524 1.3828013 -1.5856555 2.553365 -3.0885801 -16.280893 8.555405 -5.7636085 -9.484729 -7.269187 -4.218761 -6.818275 1.7840055 0.43281442 3.7022903 -0.93600917 -4.985372 0.6298667 -0.3228678 2.3877385 6.653392 10.843071 1.7407897 -1.8979447 6.536474 1.094907 0.5895847 -7.210778 2.6551554 -2.7609298 -1.7506101 -5.5418367 1.6608866 0.4954598 3.323001 -1.3867437 9.725905 6.462835 -0.98345786 4.2576118 1.6628765 9.02476 -0.6223708 -1.5302291 3.6084418 -3.338357 -3.6788766 1.4502779 -5.926643 4.0910373 6.916399 -4.660177 1.3418006 2.987782 2.3620946 0.51565427 -2.3585737 1.5672116 4.80849 -7.6280394 2.8459132 -0.32733905 -1.9442401 -9.434834 6.850458 -0.7364977 3.418854 -5.0028625 -5.0203285 -2.4371228 2.119023 2.0428581 -1.7801336 6.200799 3.3801079 5.6492267 -2.6277819 -1.1717054 -0.98924994 0.66714805 1.5994955 -1.9261508 -0.8069983 6.7301965 0.05716954 0.79880905 -0.9842175 6.9130306 2.1198437 -7.8092484 -1.7824715 2.6335769 0.23728669 0.2637522 1.3871061 1.3298969 3.1822982 -4.980251 0.45556197 -0.092616044 -0.9446818 8.003916 -4.2688074 -1.9828355 2.2150269 6.5355935 4.8686647 5.857053 1.6524595 -11.2852545 -1.3845259 3.151974 -10.281258 10.645388 7.1775956 -6.2806315 5.1144614 2.7143676 2.9681704 -7.335811 8.633527 14.270158 1.5932517 4.269557 -0.67968726 11.77138 6.879593 -3.5279238 0.0317839 1.6614817 3.5681407 15.277649 -6.8833437 -5.096967 11.782988 -8.743295 2.6112282 7.541921 1.6513902 -8.7012005 1.5430884 -0.8676556 5.402023 12.028046 8.30442 11.198723 -3.6423333 -9.798967 1.0511601 -6.878682 -1.829937 3.4678817 -4.258862 18.452686 4.311329 -6.0232687 -0.11386104 4.789474 7.597482 5.685663 -2.3820117 -2.0330856 -0.31055617 12.075039 6.698463 -1.4104182 -2.2551234 -3.9542503 -0.3036908 -7.092956 -0.30667824 4.0307946 0.009256989 2.7099307 -4.954834 2.5369978 -0.61313826 5.6940875 5.9020567 2.9538271 0.18652548 -1.2349967 5.21613 1.845423 0.8047683 -0.763629 -0.6959808 -3.5169253 -1.5866604 4.5390377 7.408638 3.917646 0.540969 -0.39466727 0.26684228 2.4130363 6.534222 2.3309639 -0.38088214 -4.4707937 -0.87664884 -2.0171845 4.1939263 -2.5796297 2.1270413 6.91005 -3.0335522 -3.5629222 -1.5298066 -1.6065185 6.273709 -5.364584 -5.778045 -6.876919 1.3826613 0.8125275 2.428801 0.846332 4.4211335 -0.9977691 0.36979574 -1.435631 0.12308803 8.103234 -0.9475057 -6.8410945 -3.8991094 -1.0392344 -1.0016313 -0.8085359 -1.3044007 5.917524 -0.62851393 -1.272401 -4.087876 -0.8916329 -0.46901143 3.6517448 2.5202851 -2.8382878 2.9140534 2.9918194 5.378692 0.92898315 -10.691824 -2.895244 2.4253411 -3.76781 -4.2737107 1.6016216 -0.7245235 3.2848127 -2.723109 6.182067 1.5053303 5.207286 -2.5370333 -0.78601325 2.309595 2.2264316 -1.7095089 10.357807 8.910517 -1.4838725 -6.5467434 2.4420683 2.5880506 1.1698154 -3.722781 -0.8271271 -0.35917497 6.836204 -6.467042 -1.2768016 -2.6458466 6.584223 0.5133409 4.6716413 -5.169457 9.627554 -2.792035 1.8508754 -7.9849477 -2.3415618 -0.43961215 5.654528 3.9470146	O-(alpha-D-mannose-1-phosphoryl)-L-serine is a mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is an O-phosphoamino acid, a mannose phosphate and a L-serine derivative.
118796899	-4.8408456 16.225126 3.9882703 -2.421396 2.9182594 -45.180717 0.7864635 4.023435 17.991732 8.228018 5.9016533 -13.486798 -17.548046 11.711359 13.149025 -8.775818 5.02857 -14.148355 -43.20849 23.374134 -19.660902 -26.385141 -16.600943 -14.030486 -14.471118 3.325917 3.4437478 11.981981 -3.6332126 -9.381661 -1.4310008 -1.0392147 7.09602 20.664108 26.061314 6.918276 -8.648023 20.066986 4.885376 1.3241541 -19.675444 6.57972 -1.449496 3.361763 -7.5821757 -0.044766627 5.4254427 6.074202 -6.7959576 36.08513 15.439563 -0.17622995 19.374252 7.7328 23.172424 5.0250974 -10.947611 14.862359 -10.925878 -4.130343 10.799587 -11.3427515 0.82110626 6.399407 -14.822787 2.8954325 9.428263 10.05326 0.34236795 -9.920955 4.3292804 4.730063 -15.404769 7.5457783 -3.3720567 -18.613142 -32.662586 23.61392 7.954458 10.617399 -12.487697 -19.668167 -9.970198 7.6697736 10.105164 -8.816991 7.084244 7.3780923 16.070719 -4.23584 -1.4873185 -6.0490084 -6.00747 9.414372 -3.570874 -7.7801948 19.592417 -0.7757752 -3.5946248 -4.0259995 8.813633 -1.7996225 -27.516512 0.220713 17.073246 7.017443 -6.902205 -4.2308292 5.6481905 7.6545944 -23.302673 8.948381 7.4062967 -5.226141 24.586622 -17.15812 -6.428874 10.738927 16.72641 21.206387 20.244156 5.46864 -23.557673 -16.869202 19.139763 -32.218433 32.61769 14.190784 -22.49039 13.920693 0.48195368 3.5032187 -20.690866 29.112553 36.610302 8.891823 11.891991 -13.180112 27.20945 23.855194 -13.766954 -3.352366 7.1966257 9.664487 45.461468 -14.734104 -15.618185 30.331139 -19.65564 2.802072 21.660635 -0.5616629 -13.142424 0.9890638 0.009661287 11.855711 33.63413 12.058653 30.34382 -8.598449 -31.425018 1.3928944 -18.652359 2.9911752 12.358118 -8.527093 52.741486 14.78799 -24.477749 -7.602282 16.475163 17.162132 18.944971 -5.8443584 -2.1128159 1.556007 29.061888 24.103933 -9.833382 -2.4384527 -14.462498 7.900022 -23.34419 -0.43252775 3.6982813 -0.8962424 0.9488224 -11.96405 7.5038586 -1.5832386 18.245867 11.066843 8.745214 12.215761 -5.7300205 7.441191 11.311312 1.8268144 1.0421971 0.123317845 -3.7049153 -12.206287 15.870974 28.840242 9.019928 1.3212886 -2.6628416 3.5601077 4.71876 19.679108 -2.1690931 -0.26461858 -13.227955 -3.0602577 -0.8620457 12.66922 -4.7391863 -2.9792945 4.5137177 -12.567227 -6.147939 -7.6199465 -8.885669 14.022584 -7.770888 -20.654833 -8.249825 6.6161366 9.402367 6.1341133 -0.29812717 14.567385 4.7031293 4.2254443 -4.226611 3.6874998 15.636683 0.45683205 -23.18436 -10.375739 -4.1015625 -7.23802 -6.0540094 -0.9525886 10.023053 1.800079 11.430735 -13.8904 -9.72436 -3.2568004 6.1632137 11.008109 -6.520275 8.817076 3.4045203 12.509149 5.147103 -28.580849 -8.147307 2.8589616 -10.264127 -12.458248 6.0647063 3.6623971 -1.6140466 -12.112051 10.590602 11.728849 17.342741 1.8153895 3.861425 1.0822939 5.2646537 11.595368 33.48998 18.936539 1.0185777 -10.823063 15.292328 8.329297 -6.446161 -9.854329 2.16148 5.987374 23.580803 -19.659239 -4.5861516 -7.5001225 25.780943 6.5696216 17.74643 -13.55645 32.896065 -6.124752 7.059616 -25.646446 -4.7019415 -9.167841 20.125248 7.830056	HepMer_dp04_0002 is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.
183797	5.076965 8.882768 -3.3227818 -8.379093 0.6090684 -9.119158 -8.606359 5.697887 -9.002565 6.380617 7.7951317 -10.382963 -0.38659564 0.26321292 -0.38152596 -3.5094616 5.7723 1.3148978 -7.3428054 6.8839936 -8.324125 -1.9168806 -8.708315 -9.491886 -2.8923311 3.5091834 5.388437 11.689822 -4.5151124 -7.1579227 1.2688398 -0.096435845 1.1882627 8.225366 5.1823263 1.9965668 2.8525991 3.8661466 0.37677148 5.312122 -8.632457 1.5217137 5.2872543 0.4559281 -7.2142973 -1.5041722 5.2366605 -3.390208 -4.951756 5.3401713 7.2083793 2.0595624 0.69099236 1.7530252 0.9135441 0.8251611 1.506148 -0.056547187 -4.67959 -1.9952481 4.168188 -3.93578 2.940345 3.965745 -4.373274 3.2899263 1.3944464 2.5943806 1.1308016 1.654829 0.2548046 6.2204914 -5.9675875 -0.055031195 -1.7801536 -3.7931376 -4.3556604 5.132447 4.8447647 9.447471 -6.988797 -8.064647 -3.7467682 8.54685 4.8812575 -8.3912115 0.99866366 -0.12766477 11.711163 -3.2553654 -0.10848737 -3.594426 -3.3532343 7.0808444 -1.5920271 4.309993 -2.9029064 -4.687347 -7.089814 1.2331605 0.75454456 -4.5212646 -9.741804 -2.8533542 5.569554 -0.4948669 -5.453536 -5.5845366 -3.5741148 9.537823 -5.435296 -3.170115 -2.3614235 2.1491764 9.567928 -7.933016 5.3016634 4.3313746 1.9720241 9.603084 0.43480936 -1.3329477 -5.014089 -0.409607 6.435551 -9.209725 12.09911 8.562773 0.6556296 6.3609095 10.133605 2.8054588 -11.889468 9.6202755 8.44237 -1.0044142 -0.40083504 -0.453105 9.610535 5.037097 -1.3596283 -3.4794164 4.6656547 7.5752544 7.7431116 -8.902457 -5.4425373 10.446018 -7.9435277 3.3081102 4.2456636 -0.94111615 -3.881132 0.9613704 -1.2005178 -1.8844538 7.672873 3.9360209 5.919547 -6.188538 -9.438025 -3.3342087 -8.723811 -6.680834 0.13309178 -9.898551 15.04841 5.4437914 -4.678948 -3.9304094 -7.0606403 -1.1219517 7.48414 -0.44662374 0.79291546 -3.2505038 4.1404114 7.8796053 -11.3117485 -6.0036216 10.033407 -0.52930427 -6.1717625 2.6348112 7.585603 1.9784982 -1.8055725 -0.6635056 -0.497229 5.535573 12.742832 3.0670102 3.5434384 -4.769708 -8.190384 1.3672966 4.2380834 1.9250861 2.5987742 0.4310771 0.7761159 -7.428853 1.874352 6.906586 1.1381199 2.8061275 5.2251515 3.195054 3.5873044 9.210291 1.3918653 2.7393496 0.93810904 -0.7660601 7.898849 3.9261272 -5.8395085 -4.51482 -1.0870148 0.576502 7.2507257 -4.6390896 -7.6822705 -2.8790958 -6.39674 0.08216301 -0.72110504 -0.6239045 -5.569398 4.529277 -4.5335116 1.2793803 -4.544543 -1.4676352 2.2574492 5.811415 2.019933 1.929176 1.7030872 -1.7188426 2.2340682 -3.909445 -6.4651966 1.2525022 -4.645621 -5.389891 3.3013122 1.73351 -7.1082006 3.0001626 11.289519 6.0467796 4.4233437 3.021532 -5.480363 5.456423 7.367339 -7.378329 1.5418191 -7.0415096 -2.7066572 -4.26086 -4.9987383 0.9843783 -5.0247087 -1.6730324 0.60447043 2.6686182 7.875889 2.2254903 -3.617837 0.24123414 1.5815511 6.837421 11.741538 -7.1024947 -2.983508 -1.6009028 -6.252707 -2.6799197 -8.37687 -6.0190988 -2.308751 1.7821554 4.631854 -6.3289976 -0.74471515 -1.8776004 6.1248236 -2.7182355 7.4112973 -3.2907095 8.760097 -2.19718 -1.8854257 -11.1586075 1.92862 -0.943268 3.6655571 7.987066	Melagatran is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.
49852295	2.675228 12.3561125 1.4185554 0.5874852 1.6834953 -19.510582 0.25556552 6.6433244 12.609989 3.599395 4.4443617 -7.331204 -6.768323 12.916117 2.625615 -2.7438095 4.65961 -2.3162932 -23.10194 11.511085 -10.260953 -13.578935 -12.336911 -4.8916397 -10.972805 1.1148516 -0.9644578 9.017402 -1.3523167 -7.58024 0.3460787 -1.6963217 4.2074814 8.428117 16.953287 1.6564211 1.1482288 7.9783216 -1.9201078 -2.0831094 -10.583949 4.998519 -0.78481317 -3.365307 -6.9689183 0.8174794 4.3782945 2.5056138 -2.161595 9.123717 13.667712 -4.278868 7.834612 3.5595174 11.903186 -3.3457801 -3.587611 0.7244543 -8.05558 -2.6341052 3.9122338 -5.677614 2.6605487 6.5518284 -4.3706794 0.3723479 3.8649523 4.4222445 3.6224852 -6.772641 2.1175046 5.3361263 -10.175988 4.940078 0.51299196 -3.2248046 -15.700179 11.016546 2.4873884 3.7014391 -5.5118546 -10.530968 -1.3431212 1.555284 -0.6930291 -2.271791 11.520083 4.8591876 8.703211 -6.080416 -1.5706202 -2.6034095 2.1457825 1.2226034 -6.81657 -0.58184093 10.229454 -0.91732585 2.2571547 -2.7641828 6.3461356 2.593187 -13.603679 -1.9855212 7.3762207 0.37738186 2.1200533 -2.4319572 2.6616495 9.550309 -9.794299 -1.6150951 0.2710123 -1.09741 16.798859 -3.979515 -2.4811954 -0.46861598 12.03659 6.6756234 11.893054 -0.5187775 -17.91038 -3.6980534 7.983186 -18.068819 17.356506 11.092622 -5.4515166 11.875775 2.6533494 3.386318 -13.810265 12.125055 22.3439 3.812063 10.989673 -0.8432257 13.842624 14.554524 -0.5349227 -2.3349717 2.7044106 6.010043 21.18891 -5.981836 -3.6469712 18.692919 -12.193428 1.1795039 11.38747 3.8179083 -16.598871 -1.3127214 -0.14210129 5.8325233 16.733683 10.613517 14.224607 -6.847748 -11.9401865 1.4880563 -14.603422 -3.1230748 4.829237 -7.985416 25.3479 6.4517817 -12.491434 -2.9116669 8.210294 9.47268 9.035652 -5.784516 -1.539633 -2.3497455 13.931203 7.185175 3.7835834 3.4939055 -6.7615004 1.6471102 -9.476324 -1.894859 3.751726 -4.573325 3.0750432 -6.003271 1.6206398 -4.6345577 9.3635025 6.7310405 3.8248084 2.1874661 -4.500252 6.7656655 3.846201 -2.2544158 -4.1407776 0.107914835 -4.316628 -5.524688 6.7973776 13.123096 8.119537 4.7012806 0.21583284 -2.7611809 5.297778 9.818689 3.4593618 -1.4227657 -6.362513 1.8105564 -4.194431 6.2754235 0.30031052 3.1089783 5.8008437 -5.026317 -3.1892996 -9.280497 -4.175176 4.6686015 -5.142847 -10.667192 -6.5094657 -1.9842405 3.0064094 -3.2883282 1.0633785 5.615614 2.4123933 2.9083052 -3.6745253 -1.924748 11.435624 -1.1227913 -7.359157 -5.156617 0.71334636 -5.7529025 -5.1684422 -2.6599667 9.654531 -0.09536991 2.8720536 -3.609869 -1.4110101 -2.629187 6.47738 4.9297867 -0.7708187 3.6178126 3.1243718 10.005907 -0.017932221 -14.876293 -5.704227 1.9382375 -5.021099 -3.1022491 -0.071224906 0.009928316 1.4601245 -5.1000414 3.3508058 1.9134285 5.253288 -0.8696976 2.0877483 2.9137542 4.054235 -2.4735506 16.043812 11.101835 2.6140947 -9.460628 2.0178876 5.4669237 3.0241263 -8.569361 -5.2439184 0.81437445 8.06092 -10.222244 -4.641883 -8.218899 8.135467 1.0165787 3.0899224 -4.2954736 16.548561 -5.139621 3.8309736 -10.968552 -5.0930696 -1.669232 4.847173 6.2187214	UDP-L-arabinose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3. It is a conjugate base of an UDP-L-arabinose.
284	-0.26378086 1.0106668 -0.5894198 0.061621204 -1.3629816 -0.5946802 -0.010527432 0.4413171 -0.6980093 0.95281553 1.1451621 -0.5613473 0.68943226 0.57992727 0.18097043 -0.6336174 0.86879945 -0.008662641 -1.7558672 0.7623396 -0.38726187 -0.5816493 -0.5739051 -0.32847503 -1.3340429 -0.17732045 0.3216651 1.2900838 -0.14097618 -0.9589923 -0.5381527 -0.24692434 0.17107715 0.93398404 1.6948371 1.2509604 0.38510635 0.1068013 0.66256213 0.50378823 0.06038329 -0.3557294 0.13701245 -0.13203537 -0.6139517 0.6864657 0.72704554 -0.40396252 -0.51868886 0.0038546398 0.80410635 -0.008122075 0.4431836 0.13084982 0.24754032 0.5722459 -0.9176518 -0.22453576 0.24439994 0.03783497 0.021599406 -0.027028002 -0.05523833 0.77283084 -1.0324209 0.9476323 0.68603283 0.52221376 0.6268477 -0.97489804 0.5352086 0.79373 -0.5297901 0.07318154 -0.3104328 -0.00094009936 -0.95124525 0.93071157 0.24383828 1.0686791 -0.6389192 -0.6756053 0.17157522 0.8621545 0.0907136 -0.6110196 -0.46569088 -0.40552223 0.6614741 -0.50338817 -0.30612308 0.03097713 0.39118496 0.2079275 -0.19641376 -0.062242 0.39373285 -0.6013315 -0.34068117 -0.40124086 0.6131153 -0.4775904 -0.62473255 -0.5209158 -0.107670546 0.043824673 -0.26985925 0.18590043 0.30769724 0.16675478 -0.77613944 -0.10877928 -0.79973835 -0.3407887 -0.39632124 0.10037755 -0.38737944 0.6561396 0.21310157 0.74809295 0.22154865 0.068849795 0.12024809 -0.26351604 -0.022598192 -1.130233 1.0216317 0.65829074 -0.5864972 -0.14983377 0.4953766 -0.3036654 -0.89861465 0.15928861 0.40725505 -0.19443765 0.38159287 -0.62528986 1.1823198 0.58555365 0.276467 0.5482192 0.01528297 0.644939 0.94975454 -1.0628273 -0.94363403 1.0203984 -0.3023458 -0.4195896 0.31465286 -0.19464767 -1.1000164 0.11962901 0.23777534 -0.009039357 0.53029615 0.26349306 0.61231506 -0.44938457 -0.6724163 1.1101053 0.28999686 0.06567857 0.37662077 -0.5102013 0.9254724 0.9438094 -0.599866 -0.20561968 -0.12971713 0.9463546 0.21552694 -0.054761738 -0.21353091 0.08745242 0.8604114 0.06785364 0.014236137 -0.2350812 0.019268848 -0.5129857 -1.0286763 -0.15146948 0.12570234 0.021905318 -0.93214846 -0.0007303804 -0.015245397 -0.27007747 0.95803005 1.1112972 0.7921285 -0.40523207 0.3792708 0.7145846 1.0839769 -0.022724506 0.57594866 0.42164692 -0.30974168 -0.067965746 0.5988587 0.50404114 0.12169884 0.3425424 0.16910945 -0.044518128 0.62153184 0.40274495 0.029427491 0.7166527 0.6637917 -0.52679163 0.7879665 -0.769618 0.25082576 -0.06298834 0.30362457 0.2037 0.083021194 0.28351817 -0.2458188 0.43074697 -0.54736114 0.35138977 -0.30975845 -0.18304642 -0.3689928 0.25977367 0.26819777 0.438487 0.27457547 0.04209733 0.31189853 -0.26732472 -0.34130478 -0.33040768 -0.490785 -0.6355575 -0.6528147 -0.5161313 -0.10730663 0.120506674 -0.2389295 0.02408573 -0.57474595 0.33392388 -0.84036636 0.3203889 0.27349654 0.09016808 0.68392295 0.673892 0.394149 -0.29229128 0.45851088 -0.52848864 0.13335331 0.06973037 -0.17676753 -0.4308403 -0.56439024 -0.5327798 -0.5020113 0.10083762 1.2008721 -0.04957688 0.85940707 0.1818045 -0.4837343 -0.11187463 -0.020435043 0.32604292 0.022009209 0.19794223 0.5863229 0.72450995 0.33267936 -0.5581451 -1.2504109 0.28220427 -0.7407808 0.60458934 0.80106574 -0.31573778 -0.3641811 0.09131254 0.56740123 0.99091107 0.29703277 -0.4302824 0.6030949 0.008633345 -0.056159735 0.17814313 -0.14669743 0.034838893 0.38323864 0.03836195	Formic acid is the simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects. It has a role as an antibacterial agent, a protic solvent, a metabolite, a solvent and an astringent. It is a conjugate acid of a formate.
53356753	3.9704862 19.086836 7.2343335 -15.513847 5.3887477 -31.651 -2.467661 12.544233 -0.1579532 9.354184 11.083777 -24.685514 -7.946002 2.2508004 0.007896438 -8.5273075 -0.1896609 3.0133646 -41.975887 10.420507 -20.79645 -22.829361 -9.460783 -31.52592 -15.729322 20.233257 4.583024 20.862165 -10.364629 -16.224056 4.5563865 -10.494638 0.54241574 20.924301 30.186272 12.364167 -14.078186 36.32174 -5.6157284 15.584733 -17.121883 -16.50513 -5.575068 -4.9355526 -24.778414 0.62387776 -5.882595 13.511718 -2.9765987 32.28062 22.754051 6.1944876 19.836004 11.896998 25.79983 -14.456274 2.1389515 7.238941 -3.6035845 -9.188921 0.059885025 -30.9564 8.260308 32.02489 6.5228806 1.18438 2.4874973 0.7644314 2.7543812 -9.991477 -0.10325025 1.7344825 -18.935377 17.433023 -4.3570957 -2.7301142 -16.846096 21.017904 2.0145893 5.936726 -22.315704 -12.291606 -2.4586809 16.319567 8.244279 -4.689839 19.36535 10.128458 32.647972 -13.696128 4.4113693 8.9279175 10.188072 -1.0888216 1.8245926 -3.2749677 11.376845 2.289394 10.685462 14.141845 21.394009 12.17736 -23.157583 -4.099513 -7.2028613 10.61706 1.4783878 9.91069 9.052084 22.242413 -18.20368 13.898973 -12.237844 -4.0818725 17.707645 -11.99154 -7.7510333 12.890967 23.173813 26.533752 32.152344 12.1091175 -30.897549 -3.6532514 12.13102 -44.220703 28.6299 31.387033 -9.856706 19.52987 24.379854 -7.6792264 -19.07469 22.194218 35.36158 -3.3195567 14.6710005 1.1230038 41.040234 8.0966625 -20.793245 1.6788576 5.2579 14.058226 43.375694 -36.416134 -16.496544 35.750908 -27.9542 5.441926 17.468388 3.4445286 -24.121878 9.966324 -10.872494 13.677896 30.634892 30.708105 45.512814 -5.768417 -33.87109 5.814814 -21.198614 -15.748164 20.425287 0.6672129 40.12664 21.848705 -17.879879 13.876846 14.920662 31.274534 4.6996527 -2.5100572 -8.324597 -0.84512687 40.44293 23.143705 -28.564037 -30.215696 -7.756394 3.8601403 -19.297846 4.191337 17.25936 5.5522895 2.3806803 -7.3755918 15.633999 17.852554 11.352149 31.713343 -3.778696 1.7503169 -0.41618332 11.176629 2.7841353 15.069617 9.238936 2.8425431 -12.860773 -2.9014862 13.699774 17.8743 10.96798 -15.262581 -1.458919 2.5453892 3.2196593 10.419256 -2.4483151 -4.2468657 2.9349616 -18.443962 -6.066407 7.2334576 -18.321854 0.060664415 24.085697 -14.77947 -10.475269 7.2610073 -8.628722 17.660088 -39.32041 -6.8462768 -19.667587 2.9291203 -9.940287 20.278997 0.46139932 7.246066 -10.571228 -5.157317 0.025073834 -1.0949247 32.860718 0.69402516 -19.620735 -2.2308269 -5.0268292 -8.527418 6.5273876 -7.0701303 19.422825 9.678717 3.4345014 -13.230579 -9.595423 13.002908 15.268393 1.3410081 -7.1187363 13.339969 8.481252 2.497109 10.544673 -29.571787 -19.122658 -1.5646251 -2.657382 -15.880628 0.9058895 -9.531634 14.508236 -3.170527 9.403159 -9.448045 24.651556 -9.605415 -8.436224 -6.711348 0.49255863 1.5798573 18.733599 35.910934 -11.137746 -18.003239 20.652155 -2.5417674 -6.424714 -7.572885 -6.2610803 -3.9170003 29.178047 -0.6204504 -2.540765 -5.124835 22.744743 13.718177 19.255745 -1.4810276 28.997866 -5.0322924 8.7776165 -28.88846 7.04115 -3.5750258 17.923365 14.118797	Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0) is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).
157225	1.7940086 8.225273 -1.3278102 -3.715522 -2.4587405 -5.697306 -9.911344 1.7151301 -2.6679611 4.9953275 8.304901 -6.616024 0.076671995 11.901704 3.4478538 1.2316097 7.2213774 0.5206052 -10.9280405 7.2118855 -6.5138874 -2.260959 -5.1211095 -5.7043138 -5.723356 -0.98809975 -1.0114036 11.023347 -2.7226636 -3.4338973 1.2473048 -0.5177161 1.5694764 5.889025 5.009233 1.3694931 1.3901683 4.649898 -1.6850518 -1.9642862 -4.070426 2.070593 4.407828 -2.349154 0.45291224 -4.0706525 6.200476 -4.694467 -1.0596423 2.5354059 7.1094465 -3.500319 4.32035 1.2865396 -0.7721566 2.8489764 -3.0121212 1.0515598 -4.511104 -1.6715071 1.5045336 -2.3237119 -3.1843572 9.756114 -1.2603593 -2.3001413 -0.2515988 0.011515491 1.3257859 0.649199 -2.273259 2.9059138 -1.9153084 1.1321607 -0.043558948 -0.15735357 -4.8221006 10.246173 6.936907 7.780007 -1.2277864 -3.0858216 2.2421234 4.7404566 -0.24238758 -5.275453 1.9112475 -3.8369744 12.054471 -5.124415 -1.49319 -4.6758194 -1.5391086 0.8105016 -1.0700907 4.2055907 -1.9674383 -0.22479208 -4.767974 0.046241924 -0.37904954 -5.9146085 -7.1836576 -2.4388182 4.884983 3.012723 -1.5739144 -6.5073533 -2.004383 5.918725 -3.6029975 -3.545011 -1.2872956 -1.6350456 9.060337 -5.450425 -0.88884556 1.5737662 5.6294575 4.610905 1.4726529 -0.06493979 -7.100799 0.56139493 8.689933 -8.615814 7.8538713 5.491806 -2.3355305 3.0855136 2.5263062 0.020800164 -10.919646 2.4195192 9.758743 2.2397873 1.0746843 -1.8947742 3.9422617 5.437281 -2.6179435 -0.05723098 0.4533058 3.8179286 6.342821 -5.4407105 -4.5310836 4.914363 -6.3767505 2.8596432 4.230156 -1.3558298 -11.088224 2.1887467 0.45458066 0.29703188 3.5877607 3.9867802 4.1296735 -6.4296036 -3.5684886 -0.62189764 -6.3857393 -3.3676326 -0.0425736 -4.7105875 11.341183 4.366996 -3.391114 -2.643773 -2.019533 -0.79469395 4.8418922 -3.3341277 1.9392284 -1.9555916 2.5034328 2.0112615 -3.0776958 2.7538133 3.105151 1.2585808 -4.6501465 -0.7551385 7.2453074 -2.1308422 -6.0666633 1.4589959 -0.8316549 1.6413565 9.958367 0.023031056 0.18402557 -4.592289 -2.0081258 1.172112 3.452067 -2.3289604 1.4528207 1.3152223 6.330915 -2.8519454 3.8608196 2.5396483 2.7989178 3.2386825 0.38406706 -2.6856139 5.9125957 5.5096226 0.8032568 4.4939337 0.3814348 1.5599259 5.0349417 2.5421956 0.4031878 0.397435 -2.2688332 -0.7983889 5.7523756 -10.122199 -3.7679641 -3.491759 -7.0161085 -2.1002567 2.666069 -3.3231096 1.2534846 -0.70498514 0.9513297 5.169832 4.442865 -2.4826887 0.7582133 1.9727784 -0.59817475 1.9228995 0.58914584 -3.2632072 -0.2706431 -6.781994 -2.926296 -0.2634136 -1.8755496 -1.5296897 1.2560682 1.2314469 -4.9231443 -0.3291843 3.5631454 3.9713573 6.401515 -0.16992748 -2.6457553 2.148661 3.7854202 -6.2379217 -0.11120953 -3.9944954 -3.6523616 -0.7051688 -6.91598 2.8470883 -8.086444 -1.3970416 -1.4056435 -1.9218202 3.4636781 3.3646598 0.5687549 -2.7946253 -1.4703667 6.4887943 12.160129 -4.587779 3.0017848 2.5452328 -2.058212 -4.433505 -8.863767 -6.9475574 -6.2659507 6.2106085 3.067405 -5.8521943 -2.0992248 -1.9614792 4.6418633 -0.41654786 1.5688329 -0.08541307 11.829465 -3.280007 0.52780616 -6.04417 0.37384623 -0.68926907 0.6393883 4.9426107	3-hydroxyquinine is a cinchona alkaloid. It derives from a quinine and a quinine(1+). It is a conjugate base of a 3-hydroxyquininium.
52921895	7.230331 10.619779 0.7746815 -5.166048 -1.8913467 -8.427699 -7.41579 3.3155324 -8.722894 7.150823 10.967907 -7.011697 4.2731233 5.0279875 2.917749 -6.305992 7.230356 3.6204197 -16.546396 6.0082364 -2.351923 -6.8222995 -3.4693666 -7.9361825 -8.091255 3.8878906 6.688568 11.716572 -4.5295014 -7.922096 -0.37066272 -3.2243283 -4.155182 5.8584557 15.887315 6.186574 0.14488024 4.8922358 1.6563337 1.929944 0.73824394 -3.028098 0.5142557 1.0973608 -6.664877 4.12162 -1.3206098 1.5962749 -1.9265431 2.072531 6.87134 5.5630136 4.164975 5.0762415 -0.2572095 -2.9436822 -3.5244985 1.7868786 2.2108517 -5.217049 2.214296 -6.902261 -1.19917 9.024296 1.3858498 -0.055854864 4.192967 1.2115424 4.965174 -10.203192 7.0296607 -0.18739553 -6.8900824 0.15608609 -0.99877733 0.84020007 -7.2799983 8.455506 2.2666984 4.907906 -4.233275 0.93967855 1.1860124 11.101106 2.2728565 -2.7982857 -3.765251 -2.7068734 9.565348 -5.0623255 3.953025 2.8661857 6.630096 -1.5094507 -2.189722 1.6967689 -1.6652687 -0.036796585 -2.002554 1.3541812 4.7331843 -1.5153682 -7.042563 -2.3239932 -2.6234984 6.9379983 -2.8942933 2.5763412 3.2787757 4.7390814 -4.380554 -0.8231142 -9.53452 -6.2093725 0.3485988 -0.85344213 -7.534159 8.293433 5.6371474 9.780779 11.1331625 -0.72294724 3.4971595 2.3059444 8.720239 -16.84659 10.356054 9.614812 -5.2913375 7.2429085 7.9815936 -3.1432376 -5.7487416 4.9007964 9.675261 -5.9014726 2.284015 0.6885542 11.467152 5.2587256 -1.0202554 0.28601453 3.457571 5.5762715 9.022559 -12.752953 -5.0536838 8.281364 -6.24452 -2.4443564 -2.31393 -2.1607018 -9.29575 3.7646234 1.5880599 -2.7252982 -0.26162234 9.020685 13.174081 -2.624624 -11.435685 7.215679 0.6967178 -4.501892 8.619008 0.16482729 6.7711267 11.171003 -3.048032 3.157727 -2.38803 10.5501175 -0.31358582 3.1530156 -4.334725 4.2109876 11.633927 4.1608543 -3.723749 -3.444349 2.0202734 1.6868546 -10.0343485 -1.9018869 5.18334 2.9884977 -5.696637 -3.6794615 2.6257133 4.823824 4.0331354 10.0264845 2.4626553 -3.088537 5.5545316 6.9378853 8.314296 1.5655347 6.8351555 2.9290724 3.4844992 2.1755922 0.34612647 0.37370768 2.2023652 -4.3489757 1.3376667 -7.033773 4.4360204 -2.8512428 0.287932 3.1755614 6.863792 -7.406028 5.2760553 -3.132129 2.1420631 -7.358106 4.471629 -3.819745 -1.9298712 7.379236 -4.640717 4.2154493 -11.749538 3.3785684 -9.023406 0.16813616 -2.000764 6.1561584 3.5770495 2.2002387 2.8822088 -3.0153143 2.650334 -2.9926019 4.7799625 -4.562154 -7.5198 -11.475256 -5.019634 -1.9697409 0.4709797 -4.710387 0.72084075 6.3618145 -3.5983925 -0.8099118 -4.5005126 6.8081317 7.5089116 2.962758 -0.5380464 2.3263397 2.8867188 -4.458847 9.065027 -1.4450139 -10.095369 -5.7482443 3.850102 -6.5310965 -3.438995 -3.7157054 0.832656 3.5411842 10.987722 -2.0140107 8.323658 -1.0110378 -3.7927494 -2.1365023 0.7086487 0.17106369 0.5793092 10.72948 -0.123909734 3.1367772 5.7954707 -3.4734867 -8.162635 6.799929 -3.2161725 4.1539927 6.4988823 4.189271 -0.46551967 -1.7207565 8.774768 6.8149548 5.3533945 1.3555143 4.5196013 -0.65788686 1.0190684 -1.8149102 0.037358567 2.1449797 3.4050796 3.3330076	5(S)6-epoxy-18(S)-HEPE is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has a role as a metabolite. It is an epoxy fatty acid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
6305587	2.6210306 4.2887993 -1.8512454 -2.2080507 -1.3365722 -2.7233195 -3.2950125 1.5404414 -4.868998 3.768136 6.02486 -4.2627397 2.6415722 5.342816 3.5951529 -1.3237486 4.537408 0.79494995 -6.3246307 4.8264914 -4.9800024 -2.6668699 -1.900502 -5.911658 -1.1746039 2.8553715 -1.0661957 7.949988 -0.94788605 -4.222736 0.3249077 -0.965596 0.82665837 4.610812 4.3076415 1.2796961 0.6119244 3.7847471 0.09828606 -0.35969996 -3.2466564 -1.9660244 2.7905574 -3.3885908 -0.17270598 -0.3508057 4.9782186 -3.7781239 -1.3203576 3.0243163 4.055732 -0.14225338 2.478801 2.8301418 -0.2864604 1.7261937 -1.585935 -1.5056554 -1.2607359 -0.9599247 -2.189374 -1.8671727 -1.0472461 4.8413086 0.59015703 1.1568531 -0.22732168 -1.282134 -0.45370466 -0.71160305 0.55489504 1.7000091 -1.6647015 -0.43280035 -0.67751354 -1.9239817 -2.4710016 6.8511233 6.246639 3.9045355 -0.98631936 -0.8254248 -0.51549536 3.810896 1.6386586 -2.6399875 0.9528494 -2.683549 9.563649 -4.2455754 1.6246997 -2.2849045 -2.001421 -0.7325535 -0.6095015 2.2943563 -1.3166118 -0.7207272 -1.8772057 1.2552913 1.5185823 -5.223975 -4.9706454 -0.8802168 2.0890207 2.3460815 -1.0372047 -2.4423776 -1.2606803 3.961494 -4.004002 -0.36368942 -2.1445715 -1.8823034 3.377337 -2.3537123 0.55760366 2.4069674 2.3186214 6.1695747 3.3044055 0.6845469 -1.7933619 -0.39232597 6.792405 -8.415835 5.104436 5.986603 -1.2091384 4.3642344 6.553633 -1.9957618 -8.114666 1.7521808 6.812558 2.3270993 1.5794159 -1.4264544 4.326007 3.0784593 -3.869429 1.163061 0.49416974 2.718034 3.777553 -5.512181 -3.4718182 3.4623466 -3.8948078 2.1242876 2.434701 -3.633385 -7.208118 2.3191552 -2.595542 -1.1750935 3.6994805 1.0348619 1.6867554 -4.6114707 -3.3113332 0.3846782 -4.135027 -2.2868702 1.9145019 -3.4884338 6.5978637 4.7341213 -1.3312016 0.24450208 -1.0439875 1.6984919 2.4389086 0.89471763 0.46181935 -0.90205693 2.2877736 1.6005981 -5.480572 0.8292153 3.6228552 0.73321223 -4.9298863 -0.093614236 3.8766363 -0.26544785 -3.4686131 2.3249002 -1.5182883 2.6693497 4.164934 3.119646 0.9917306 -0.6024684 -1.3722265 0.14541608 4.17699 0.25471997 1.1950774 1.263038 4.267649 -5.247076 3.6742454 1.4171246 1.9979401 -0.24529748 -0.28198522 -1.3432568 0.34609652 2.2198646 -1.6754014 4.4416237 3.9372993 -1.4444039 5.4052157 0.67356867 -1.235786 0.3410514 -0.29192916 -0.09034583 3.1374393 -3.6241255 -3.7097864 -0.15086223 -6.415509 -1.1554203 1.1213412 -2.6110666 -0.61176443 -0.89551026 3.319104 3.8531203 2.52136 -1.73858 -0.17129537 1.9408206 -0.400756 1.7873023 -0.64423835 -1.4348358 -1.2784866 -5.452146 -2.6660721 0.5631566 -1.9908409 -0.33972126 2.9312763 0.8243154 -3.8409634 1.1865875 1.7296507 3.5219426 4.3490543 2.417685 -1.406162 -0.97775865 4.7343893 -3.9861736 -0.83859855 -4.239501 -0.5671728 -0.49934167 -3.547813 -0.08152813 -4.9526362 -0.92172945 1.7235658 -1.5953227 4.5074787 2.8544345 -1.1213692 -1.6816373 0.039349966 6.215062 5.4852586 -2.7846515 0.2624073 1.8695718 0.591125 -4.1310387 -7.2954926 -4.14353 -4.6349163 3.3946056 4.489396 -2.312291 0.7256857 -1.1796097 4.7128177 3.168933 1.1756142 -0.3137306 5.580222 -1.5232408 2.1089385 -5.3051047 2.8176148 -0.64404404 1.8531551 2.982612	2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol is a tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It is a tertiary amino compound, a member of tetralins, an organoiodine compound and a member of phenols. It is a conjugate base of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+). It derives from a hydride of a tetralin.
5359464	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Thallium is a metallic element first identified and named from the brilliant green line in its flame spectrum (from Greek thetaalphalambdalambdaomicronsigma, a green shoot).
10918459	-1.6600175 8.174316 5.1930833 -1.0622956 0.1939059 -22.649914 1.4866343 0.32450312 13.512598 5.7125974 -0.020088017 -5.8663845 -10.993531 8.136738 5.391787 -2.6869605 6.61061 -9.547851 -28.407013 13.690352 -7.2093287 -17.897131 -13.465584 -6.2877083 -10.79812 2.3766181 3.134248 8.048888 1.8143996 -6.3259764 2.9072208 -2.443806 4.1026635 10.4833975 20.460833 0.4393681 -6.064945 11.597635 2.2976725 -0.40663016 -13.787084 4.9383736 -1.3203351 2.1985753 -3.33461 0.77345437 -0.48887074 8.757912 -1.2271839 23.89307 8.127019 -4.897858 11.771928 1.7114271 16.779509 0.032442078 -4.125367 11.243986 -4.7533517 -2.9961064 5.08518 -7.937602 1.5186927 7.5835075 -7.3791227 -1.1954565 4.967928 5.2171903 -1.0957954 -9.5879965 0.5779788 6.5478377 -11.930965 5.0851974 0.6990464 -7.6628866 -19.44142 13.755634 -0.8401794 2.903426 -10.6937065 -9.23851 -5.7202873 3.7504206 6.9493246 -3.3530161 11.00344 2.8157313 9.710593 -4.043949 -0.7464932 -0.12148217 -0.31512925 3.8378935 -1.9794682 -5.5631847 9.937028 3.0332153 -0.33154827 -5.5201344 11.015681 -0.5974646 -16.029243 -1.4652376 11.220128 5.0824137 -2.0791252 1.4342542 1.7143413 6.4492793 -8.817696 5.915062 5.6278205 -2.4621284 17.448162 -11.927321 -5.1534324 5.9529114 12.29757 9.482909 10.760349 3.451913 -14.384387 -4.1577463 7.752318 -23.088211 18.50977 9.2898245 -14.48567 9.5791445 0.17248201 5.526411 -15.809941 19.533669 24.881437 5.2212763 7.023307 -3.0353422 18.209148 16.678154 -9.867022 -0.24007821 4.165705 5.65358 25.467274 -8.675654 -10.012216 20.122013 -15.396063 3.2923217 10.4259205 5.690038 -12.267437 3.5630734 -0.029248044 6.6682453 22.468063 12.435081 22.907574 -5.809733 -22.484434 -0.0022561927 -11.179518 -0.9929483 5.605732 -3.3503716 32.873905 9.350671 -13.3488 -0.47795534 8.714251 12.791694 9.953876 -3.3779888 -3.883285 0.8474331 16.097904 15.19898 -2.9625008 -1.1079854 -11.515469 2.7857363 -11.595114 1.2267421 1.8719096 -4.498517 4.27502 -10.801454 3.8112845 -1.3830311 8.246008 6.817589 2.6853497 6.4976254 0.5920425 9.981745 2.2748573 1.401737 2.4015532 3.8631084 1.5286369 -1.402693 6.965406 15.956149 6.6979303 -1.0121568 -2.5195408 -0.092604995 -0.70863223 10.081554 3.3335032 -2.512178 -9.791071 -4.80816 -5.641595 10.236644 -2.3509865 -0.56721705 5.0098586 -7.329883 -2.6386006 -1.454783 -1.0190986 11.460148 -4.8984313 -11.114182 -11.662683 3.6204615 5.0717163 4.89354 0.6355324 2.3080137 3.3960693 2.4462507 -2.8157234 1.793239 13.71451 -0.96239436 -15.363914 -7.8372726 -4.0807753 -1.7034024 -0.6255587 -1.6786748 9.872356 2.8005972 1.2907761 -7.08397 -3.1846685 -2.6533298 5.0681224 3.8986456 -7.495301 5.7495704 8.114994 9.637994 0.75162315 -17.525173 -7.867843 3.649796 -9.217269 -8.443944 2.563353 -0.8350561 2.0264833 -5.595354 8.59624 5.9008236 12.243574 -1.9182392 1.0446314 1.6677252 1.908211 0.13023628 18.592442 16.21412 -0.88750666 -8.656462 7.5435205 7.150895 0.91827077 -4.2516723 2.6565835 -0.016141608 11.09301 -12.305107 -7.3681526 -4.923246 14.606768 3.623678 5.6165466 -7.744302 21.548973 -1.6007628 4.896814 -18.628162 -2.414934 -3.8378193 9.559003 5.701765	3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-NHAc is the N-glycosyl compound formed from the deoxy trisaccharide 3-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is a N-glycosyl compound and a deoxy oligosaccharide derivative.
13019	-1.1812353 1.5800695 -1.0849082 -0.81395864 1.403235 -3.1851501 -4.039536 0.26377118 -1.8593997 0.74093735 1.7368364 -2.0088708 1.6454972 2.7739856 0.6640481 -1.150823 2.1817417 1.4119606 -5.834177 1.890589 0.32470974 -0.41547912 -0.11763779 -3.564528 0.4493375 -0.7721471 -0.73426056 2.6922479 -1.0129768 -2.0770218 0.19001104 -0.46606183 1.229867 1.6032997 0.88714826 0.62793785 1.499379 0.903272 0.8317447 -2.0527606 -0.89913946 0.5120576 0.5625937 -2.1435833 -1.6260206 -1.6609563 3.500295 -1.1992273 -0.587458 0.93371665 3.9737828 1.3932948 0.97196704 1.8335336 -3.132761 -0.2797846 -1.6861355 -2.4249327 -1.6185626 -0.76735663 -1.6758813 -0.2594336 -0.299967 0.93517596 -0.048407648 1.0591166 0.01669871 -0.68300927 -1.8207904 2.8849735 0.81327444 1.8183455 -0.3628873 0.6274986 -2.8443086 -0.31854868 -2.0443964 1.7696986 3.248843 3.265994 1.4609799 -1.5345479 -0.5579711 1.895767 -1.8408097 -1.4964316 1.4074287 -1.530602 3.6292214 -0.13829026 -0.98038924 -5.119263 -1.0765936 0.43146503 1.2562243 0.27274013 0.7300848 -0.28152162 -3.5940359 1.1129841 0.6121565 -1.2329038 -2.132919 -0.94015485 1.0576903 1.6781516 0.43106008 -1.1027448 0.31679225 0.79635614 -1.2456714 -1.9337767 -0.9726714 -2.11782 3.281622 -1.7404506 1.986305 0.8680328 0.24462739 2.565673 0.5707357 -2.0442421 -1.4062084 -0.5755196 3.730198 -2.053777 1.8730882 2.4403026 0.33629948 0.84359705 1.3457768 -0.5314356 -3.0286734 -0.37811744 3.3094015 1.2946948 -1.3011422 -2.422518 0.5406358 1.8036231 -0.32523316 0.36424375 1.991948 1.2650405 4.183739 -2.9558907 -2.284493 0.9848543 -3.9191492 0.33097357 3.7062633 -2.748606 -3.8523626 1.682921 -0.44531572 0.8046847 0.41806668 0.38591927 -1.0869539 -2.1365645 0.51989985 -0.66266024 -0.34920424 -0.15995081 2.5227904 -1.5908171 5.2455654 1.9141748 -0.061472714 -3.1277864 -1.5437129 -0.19311908 3.973064 -2.453115 2.1940377 -2.3357651 2.4759862 -1.7787716 -4.0748496 -0.027111728 3.1201189 -0.10542998 -1.5638533 -1.291503 1.7661728 0.28705052 -3.3973267 0.1717796 -0.3735081 0.5951099 4.5994425 -1.4546486 -1.509506 -1.1373419 -2.806621 -1.0055171 1.3879309 0.027028546 1.0706478 -1.0842358 2.0216835 -4.1087155 1.1203139 -0.061959013 0.585694 -0.60505235 -0.5469552 -0.8009669 3.2982793 0.4366107 -0.52099705 4.546464 0.69668615 0.44564486 3.0907707 1.6452295 -1.503478 2.9046144 0.6681448 -1.1423327 1.9523582 -3.9117687 -2.5443232 -2.1786115 -2.3107677 1.5772816 2.0931432 -1.3961763 0.5638755 -0.15491694 0.04618612 4.817006 0.18410492 -0.10888654 -1.8392999 0.46023017 -2.4595876 0.7588595 0.5180937 -1.094856 1.279532 -2.8026533 -0.7017254 -0.078721814 -0.2725989 -1.1657692 1.6022546 -0.8813493 -2.3678298 2.2761161 0.11081937 2.8735168 3.0143902 0.3457615 -1.8813543 -0.1944805 1.6266598 -3.09306 0.6036875 -2.9485803 -1.7755687 -1.0127457 -2.9545083 0.2839917 -2.259817 -1.5764966 0.71242917 1.6073997 0.9315175 0.8526189 1.7543616 -0.86094433 0.24326217 6.095938 5.3148756 -1.8706402 1.8963027 4.652081 0.06911233 -0.33728746 -3.9189262 -4.815174 -4.098359 2.5451612 1.3023102 -0.74333936 1.4552653 -1.2089243 2.1106622 0.4355861 1.595667 1.9489962 3.7195141 -0.6567577 0.5670262 -2.797339 0.731921 0.6799319 2.12069 2.182797	4-cyanophenol is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a benzonitrile.
23419964	4.3370943 7.512114 1.8672278 0.030652184 1.4215882 -6.4108367 3.0596426 5.9148054 3.4726644 2.795152 5.991064 -1.6881034 -2.1358519 2.8746886 0.3718265 -3.2074215 0.3614977 0.3676036 -6.345686 4.403858 -6.574282 -5.7244086 -6.2926283 -0.37234554 -5.5263286 1.5609168 -1.435876 3.0323179 -2.5622005 -2.3269215 -2.4960454 -0.068771824 0.9952157 2.4013772 5.6105843 1.8518217 2.179048 3.4141283 -1.8485065 -0.3317387 -4.7119193 1.69399 -2.22955 -4.043659 -4.504339 3.271696 3.8904667 -1.7861453 -1.926863 -3.7271764 8.689146 -2.6103547 3.7817578 2.4856331 6.5097723 -2.0402102 -1.1572255 -1.6912946 -6.0592084 -3.0535667 3.0604968 -2.2356198 2.6700149 3.5578084 0.81286436 1.451434 1.7682736 -0.41084856 3.6565142 -1.1592416 1.5700427 2.9180627 -7.8361683 2.0592918 0.34228954 0.07056904 -6.3386145 1.1166897 1.0723678 0.1775555 -0.10810049 -4.1309423 -1.8760695 -2.4789267 -2.3144248 -0.3332735 5.871068 3.4611478 3.6739843 -0.39091855 -1.1629986 -0.39199722 1.6817641 -1.0520908 -5.1119227 1.6460935 7.85805 -1.6903003 4.9897804 0.4312948 5.8930387 3.7715516 -4.315534 -1.3186655 -3.245689 -2.443562 0.35819662 -1.384092 4.4130054 5.7705116 -6.4223995 -2.4114234 -1.0311766 1.1021092 6.166991 2.7122502 -1.4990859 -4.2209063 3.394485 0.55477905 6.3736415 -0.39595798 -10.768739 1.2640101 1.602797 -5.9593654 6.4330196 5.4075985 0.88608503 5.5914125 2.0113006 1.6392627 -5.028393 3.0974166 6.5191336 0.4217061 7.8996677 -0.01759047 6.5502567 2.659891 1.36289 -0.40189967 -1.6667836 3.2961802 6.820273 -5.3078732 1.2046419 8.672403 -4.0122495 1.0837185 4.7317715 2.4098804 -8.208502 -2.4737468 0.88073426 3.3246443 5.0567565 6.608517 4.047886 -0.8989894 -1.1011106 2.5845315 -7.4750834 -0.50735366 2.2590444 -4.216084 5.731579 0.6397216 -6.3081074 -0.86593884 4.440131 5.969691 2.8374937 -2.4662402 -2.3670378 -2.7393477 8.320126 2.6694846 6.4258356 0.13866556 -3.142937 1.0838273 -2.9669046 -1.813432 -0.016831577 -0.4086338 1.9400036 -0.8871961 1.464104 -1.5741794 2.020659 6.8286347 2.715427 -0.5620498 -4.0441422 1.4050497 3.7787647 -1.7992297 -5.084815 -0.56728613 -6.696966 -3.0501342 4.9422975 6.095374 4.005742 2.929955 -0.59655744 1.6248122 5.267201 6.145022 -0.24973911 -0.85890126 -1.9830004 0.99051416 -2.8424802 -0.6375039 -0.4307498 2.939431 7.4785748 1.0323284 -3.6832814 -2.22297 -1.2985495 2.785669 -1.2204041 -5.1586256 -0.8724307 -0.65444267 -0.89659125 -1.299335 -0.7267506 4.0315943 -0.43015766 0.42106545 -0.6146053 -2.5385578 4.3081145 -4.397526 -1.1594636 -1.6992481 2.4515393 0.45482382 -0.0801701 -3.4560444 5.5423994 -0.92901605 -1.0739057 0.49891043 2.1513765 -1.0407856 1.385771 0.27438718 2.0100858 0.7782087 1.3238333 2.776097 -1.1452723 -4.0431776 -0.693867 0.92706096 0.65193486 -0.23984894 0.8209163 -2.0215352 4.0169153 -2.2030115 0.3841129 -0.5687012 1.2164919 -2.53723 0.25234896 3.542527 5.039446 -5.112871 5.514825 3.8619218 0.8850179 -6.879773 -0.14344674 2.616743 4.6553006 -4.85849 -5.8851423 -1.2062495 3.0552034 -4.4376764 1.4305993 -3.1195962 -0.43826067 -0.85744625 3.3668852 -1.0285307 1.3132511 -3.3784242 1.344592 -1.8845699 -4.865058 3.89464 3.331836 3.2640991	Triphosphate(3-) is a trivalent inorganic anion obtained by removal of three protons from triphosphoric acid. It is a conjugate base of a triphosphate(2-). It is a conjugate acid of a triphosphate(4-).
25202222	-0.46999127 10.685533 1.8268244 1.645691 1.2954197 -22.41183 -1.193993 -1.23306 11.630579 5.371811 -1.8675913 -7.1998854 -12.696359 8.677704 4.257578 -0.9297542 6.218709 -8.636796 -28.96154 13.844325 -6.7186975 -16.3927 -12.141391 -4.7328925 -11.35464 5.414333 0.2646916 6.7122273 1.7071869 -5.2619686 2.8712966 -0.86522275 4.2895613 11.765188 21.578318 -2.7259192 -8.769514 10.733025 0.9164108 -0.6264334 -14.381913 3.866632 -1.1245277 2.7142072 -4.1459904 0.03647846 -2.2937229 7.577944 -2.2039025 23.180033 6.551034 -4.75156 10.382554 -0.050258733 15.425457 1.4497671 -5.517366 10.539171 -5.7610035 -4.3094864 3.7006757 -8.07518 1.4219007 8.72482 -7.2575264 -1.6815957 3.8570123 7.135452 -3.2396638 -7.5872383 0.9594381 7.8284082 -11.661497 3.4189563 1.1030779 -7.9519067 -17.065184 14.322028 0.13475132 3.9068177 -10.483454 -8.527554 -5.4301114 5.0120964 5.677002 -3.4393544 10.124898 1.6607736 10.466368 -5.298686 -0.5045396 -1.7283629 -2.7472155 2.9007301 -3.0608652 -5.510905 7.8918133 2.3034458 -0.0038913041 -3.8067098 12.896337 -0.87911326 -15.12244 0.62288654 13.245208 3.9996853 0.45661372 2.0329762 1.0666819 4.7879024 -7.9693646 6.562332 5.6332607 -2.0578902 19.360357 -12.174859 -3.106758 5.5175157 11.743255 9.388503 9.699202 2.3531632 -16.86177 -2.5217242 5.7757688 -20.996984 19.348644 7.8480396 -15.718998 7.753067 1.8365785 3.494077 -12.331054 17.804152 25.732096 3.9863565 7.508971 -3.6443062 13.894138 14.024334 -7.8898253 -0.20126425 4.724681 3.7568574 24.052368 -4.4590306 -10.823178 20.38849 -14.796472 4.0230813 11.8492775 5.3361373 -7.887125 2.8376718 -1.7537775 8.537035 22.84458 10.864265 19.213064 -5.343568 -18.86117 -0.34341508 -9.837572 0.60898954 5.249108 -3.6936448 32.50166 7.8277903 -10.069221 -2.0929623 7.983582 11.012696 9.28625 -4.544692 -2.1384788 1.8677162 11.856364 12.0174055 -2.4707375 -2.0800471 -13.781085 2.7110891 -10.655803 -2.4964602 3.0373194 -4.1912837 6.2966866 -12.883978 5.9521933 -1.810211 6.6823378 5.866335 2.15951 7.311776 -1.106796 10.173723 0.736874 1.0786438 2.319142 2.4764602 1.6302292 -3.1940024 7.4677687 13.111026 8.242435 -0.84635854 -3.7897663 1.096593 -0.31202078 9.368412 2.5303285 -1.1711855 -9.18422 -3.8341985 -5.4726315 10.126015 -0.5938206 0.6933561 4.000672 -7.805615 -2.5131707 -5.274226 1.3836169 11.570044 -5.001718 -13.475602 -13.641999 -0.7474054 5.3046784 5.5678887 0.28911912 3.111338 4.140935 4.5922465 -3.2278605 3.1149592 13.761279 -0.3874 -12.767324 -6.168823 -5.3131933 -4.170632 -1.0407507 0.15491895 7.7606206 2.0608346 0.2876821 -7.753663 -1.6210934 -2.9468234 3.1987963 2.6747618 -7.6860104 8.635361 8.931456 11.250321 -0.34239143 -19.428225 -5.378603 4.8378673 -9.142393 -5.46536 2.1786828 -2.1536298 3.8776646 -6.1410294 9.903406 6.731387 10.509838 -0.5267997 0.11121467 1.6902301 0.087034374 -1.7912416 16.924683 14.632533 -0.36179924 -8.978515 7.308907 7.106653 3.6344202 -7.3419175 3.3170447 -0.18438718 9.648915 -12.339444 -7.320611 -3.6964881 11.530359 3.345799 3.5550728 -9.315477 19.370064 -1.0000868 4.5885367 -16.691471 -0.7066332 -4.0473423 7.0276165 3.6692626	Kanamycin X is a kanamycin that is kanamycin A in which the 6'-amino group is replaced by a hydroxy group. It derives from a kanamycin A. It is a conjugate acid of a kanamycin X(3+).
70698384	0.09022902 3.336167 -3.2257094 -3.7093503 -3.1865704 -6.117719 -5.7260227 2.1762986 1.4712024 4.948564 9.891212 -9.584128 -1.4465859 16.95429 8.013593 0.46850505 12.91367 -1.6431433 -14.399782 5.9577627 -3.7663445 -11.187469 -3.276021 -5.595215 -1.0742549 -1.3419147 0.6732805 14.199948 -1.6655217 -3.4157405 0.7846384 -0.7081761 3.3802176 5.0455713 6.1123757 2.429905 -0.7044617 4.192856 -0.19720384 -3.2529166 -1.5070772 2.8122954 3.0760546 -8.21803 3.2801363 -2.5914032 7.233293 -5.1792974 2.8006315 8.95222 7.8714995 -4.298761 5.602146 5.2230983 0.48113075 5.681004 -6.791997 -1.1321774 -4.1075206 -2.6417286 0.035017684 -3.6497016 -3.8798366 8.063259 -2.7300503 -2.094856 2.8104646 3.9115849 0.504707 3.6940854 1.8645154 -1.5096141 -4.9660444 0.2661282 -1.1276956 -6.487172 -8.838242 13.746813 10.360882 8.644842 -3.445918 -4.994094 -0.8674901 2.6767335 2.7027721 -2.653421 -0.86780584 -5.4980636 13.414853 -4.302773 -0.36832857 -4.2053185 -0.84203094 1.617089 0.68591255 2.9911802 2.996794 0.834412 -5.1377754 -2.1127918 2.773732 -12.0524845 -10.262977 -2.2221687 6.737867 4.228395 -3.6679475 -6.99099 1.9648248 1.0603445 -7.5558963 0.65998966 -2.5311108 1.0085238 8.664613 -7.3624754 0.29744816 -2.7524772 5.921823 10.096678 5.276788 2.2866237 -5.5142226 -3.0681922 9.8190975 -10.925734 8.555029 4.6760206 -7.7365813 5.305659 3.6340108 2.36189 -12.995524 4.1606727 14.254478 6.3108907 -1.0835303 -2.5523422 7.5587325 11.844402 -6.4814725 -3.6006966 -3.0873678 8.280674 10.560368 -9.106823 -2.8839836 3.157473 -9.085463 0.036254525 4.449771 -2.1905866 -16.77051 4.5755806 -1.4156021 0.51384115 7.798934 4.535887 2.539405 -9.2756605 -6.058436 2.387101 -2.6100078 -6.0487986 4.6588807 -3.5481706 13.201584 7.968232 -6.2448244 -5.344738 0.82721937 5.222429 5.767859 -1.2989336 -0.27707797 -1.969896 4.3028674 4.203484 -3.0487185 4.066038 3.7622063 -0.9581554 -9.610771 -3.8724527 5.1113405 -3.5983236 -9.872509 4.4000645 1.579845 1.8336989 6.658404 2.145482 2.0511038 -1.3318297 -5.073116 -0.5776276 5.4236336 -3.1470327 -0.8895945 0.21172902 2.2709131 -6.903021 3.8327053 6.3094106 -1.2642395 -0.59867543 1.0964316 -2.3012843 5.6537266 4.0240946 -2.504023 6.1108227 -3.0225415 -2.7705433 4.234961 2.126064 -0.37938106 3.0844443 -1.2142148 -2.447882 3.2577791 -6.8224273 -5.9421816 -0.93528515 -7.4835997 -4.0442033 6.366336 -1.0231631 2.4252586 -2.4053736 4.8270116 8.446468 3.3440168 -4.0301924 -2.2765124 1.4121763 -0.9635989 0.24233949 -2.0620575 -7.394003 0.5666286 -4.9705997 -5.88197 -0.9370812 0.3676909 -1.5675693 2.8644052 1.8205867 -3.0362017 -0.25273064 1.0459454 5.830486 3.1710865 0.4620621 -2.8045964 1.2096119 4.521931 -9.12084 3.4259763 -5.7508645 -3.18776 -5.5487647 -6.7403736 3.3322988 -8.915113 0.018649668 0.11517593 1.1500788 3.6502767 3.9957306 4.119685 -3.8690112 -0.8582284 13.192746 10.400619 -3.2609706 3.879526 5.8477225 1.7436178 -3.5813212 -14.957807 -6.306015 -6.872272 6.2232895 4.3993893 -8.970269 -0.6686635 -0.05452633 10.243009 3.3356628 3.1885045 -1.1019139 12.631271 0.35715055 -0.37503138 -9.365083 3.6441941 -2.4110024 3.3376076 6.028421	Paxanthonin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
52924944	5.9477806 12.252288 3.9196916 -11.087046 4.6991963 -11.054509 -5.9385204 11.204528 -7.3631496 7.293238 11.6711235 -12.851159 2.9394531 -4.6666193 -3.3032093 -6.9101586 0.83144635 10.887363 -19.21454 0.86797965 -9.363105 -6.1980734 -0.96599585 -21.263428 -6.664039 11.406338 -0.3281536 16.879011 -11.263923 -10.948491 1.5141599 -8.044699 -2.7423878 10.723232 15.07153 9.467322 -7.595251 24.478142 -3.2619421 10.288964 -4.6480074 -13.143329 -3.1110046 -7.3694024 -19.681705 0.2736404 -3.0756166 6.5500407 -1.6786423 10.718309 14.173117 5.9770403 10.535366 9.991705 9.404949 -13.5956335 2.5975032 -3.2844226 -1.8657429 -8.144858 -3.466764 -18.00716 4.359971 23.314625 8.308887 2.0291255 0.74716336 -3.326701 9.701119 -2.0743923 0.47235146 -0.20818856 -11.8377 11.017842 -4.2893624 2.132962 -5.9735985 12.883462 3.956752 4.9143395 -12.009199 -3.1584444 0.040843606 12.179636 2.9418623 -0.48333275 7.6785207 7.562248 23.412941 -12.332793 3.403944 10.228199 10.807455 -1.9676688 -1.9857455 -2.1350796 6.5932426 -2.802748 12.127758 12.241847 11.248756 9.370075 -9.492006 -1.9437201 -16.486185 7.0602627 4.6963787 -0.6890751 6.590996 18.412966 -9.351156 6.878657 -16.37063 -2.410057 3.713387 0.39556032 -5.066668 5.8975334 11.37504 15.254114 21.375769 5.604404 -13.596161 -0.88816696 8.48815 -28.740599 16.933672 21.17904 2.0638907 15.388391 21.091063 -11.583283 -8.708971 10.940607 16.217678 -4.106234 8.180848 6.349817 25.563759 3.64953 -10.999783 1.2009908 -0.65493363 8.911614 21.374926 -28.198946 -8.496744 23.264864 -18.028198 3.4706278 7.4575105 1.7119673 -14.066045 4.173573 -9.741478 8.437352 13.270059 21.366776 28.524078 -3.8930068 -20.526901 3.636088 -13.385594 -12.82547 14.129098 -0.5273754 14.25853 16.772596 -11.277217 12.785248 10.17661 16.474712 -1.0725107 1.2902812 -4.8395915 -2.8391762 27.075178 9.630605 -19.59401 -21.494835 2.0288432 2.4288182 -8.80052 1.4261563 14.109768 8.869431 -2.041956 0.7476974 9.182721 13.754542 5.3591423 24.708704 -2.5981107 -2.1984932 -1.434256 3.1787968 4.078094 11.757531 6.7654395 3.0152967 -14.750523 -2.7811704 8.0711 8.2516575 4.947323 -10.532248 1.0521852 0.64902925 0.9037374 4.2675076 -8.412642 -1.737257 8.33109 -16.102373 -0.15462814 -0.29349822 -10.758346 -3.1393232 18.510847 -4.8508077 -7.100507 10.3505125 -10.442382 10.058995 -32.762604 2.486576 -10.985114 1.0206007 -10.563343 10.996742 2.6847167 6.0921874 -10.3652935 -9.674591 1.935307 2.6549869 23.501839 -0.9940523 -9.18392 -0.3892225 -0.8013952 -3.1262076 6.3525577 -5.1093454 7.278343 4.176741 3.378544 -4.1829114 -5.373183 14.228784 11.531964 -1.6538057 -1.4641697 1.5132811 3.561159 -4.2874293 10.750662 -16.75636 -11.12186 -6.8945155 4.452848 -10.602739 -1.1003066 -8.762912 13.651697 -1.5399766 2.2042763 -9.697051 13.01444 -7.183175 -9.383409 -4.3953943 5.333884 1.2636386 5.171213 22.896496 -7.6833987 -12.026486 12.331816 -5.558138 -6.6841397 -3.2398665 -7.7274237 -4.5616126 16.233925 5.4449563 4.525963 -5.4609747 11.317408 7.9796495 15.361268 2.798019 12.128436 -2.369301 8.831572 -12.781505 6.75184 0.7259023 6.532331 10.681644	1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
12691389	1.4231677 2.2799885 1.0218463 -0.41341126 -0.21294306 -2.5485346 -0.30260283 1.0526695 0.77304655 1.283568 3.473695 -1.5794141 -0.69651735 2.0230815 0.13791628 -1.608024 -0.019235417 -0.3367588 -2.787015 1.9386486 -2.3179243 -1.9559901 -2.0468132 -0.47144023 -2.75863 0.087892175 -0.7832359 1.2710713 -1.1479892 -1.2077115 -0.9330244 -0.55917275 0.14792524 1.4847513 2.3015754 1.1862133 0.11195152 1.6373465 -0.07975308 -0.097292416 -1.7882596 0.8945613 -1.033957 -1.4779546 -0.88633275 0.6424828 2.0136392 -1.5467389 -0.9393045 -0.9906523 3.685645 -1.7119019 1.6764526 1.0480524 2.3116567 -0.41865695 -0.06579732 -1.0063089 -2.641932 -1.2290714 0.8609927 -1.2172896 0.18527928 1.8878069 0.99552023 0.3331488 0.70792603 -0.122446455 1.1852107 -0.49543196 -0.22331661 1.2210186 -2.3352716 0.31154287 -0.3419276 -0.012590691 -3.1214716 0.60945606 0.28585738 0.5123335 -0.50170475 -2.2195287 -1.1310222 -0.96501714 -0.53232545 -0.36439443 1.8430665 0.95318127 2.1276693 0.2179304 -1.0746176 0.35112756 0.9432588 -0.34940928 -1.5989268 1.0317943 3.340334 -0.10969658 1.7838042 -0.17528047 2.025718 0.7002814 -1.3092785 -0.79804814 -2.0535445 -0.56089866 0.30313268 -2.0637243 1.6629375 2.2895906 -2.5440176 -1.4545703 -0.84815955 0.28327692 2.447833 1.2896097 -0.16210277 -1.4699624 1.3242496 -0.41527635 2.7798667 -0.4698485 -3.9282007 0.19810127 0.93741804 -2.5220804 2.6753967 1.5455142 -0.031807393 1.9960396 1.0295898 0.14458138 -1.9257597 1.7011931 1.7711704 0.69055283 2.9976585 -0.10703313 2.3370986 1.0425559 0.33298698 0.21834172 -1.3317947 0.79052716 2.5312476 -2.2866957 0.46235648 2.8928514 -0.8328436 0.6378254 1.415269 0.8509784 -2.7573543 -1.2174015 0.5464882 1.47223 1.3584602 1.9617422 1.8511435 -0.6183639 -1.5640881 1.4043626 -1.9136332 -0.6154452 1.1510717 -2.0473258 2.4293158 1.2469748 -3.4229448 0.29974326 2.3039281 2.4895766 1.0697883 -0.58411735 -0.276744 -1.1978766 2.8398113 1.4537864 2.714655 -0.8061648 -0.8164869 0.9126996 -1.0182174 -1.3040298 -0.24905658 -0.94680345 -0.18029006 -0.01639662 0.98567206 0.12784964 0.13071644 2.4206114 1.0148734 -0.26515055 -1.6665636 -0.11799103 1.3377204 -0.80370045 -1.5187321 -0.316231 -2.7038746 -0.6701303 2.058731 2.4253645 1.1467233 1.0585436 -0.020068187 1.4685929 2.3410685 2.5264132 -0.853003 -0.5537808 -0.7760541 -0.13812524 -0.9742339 -0.29229054 0.18007562 1.7030933 2.783993 0.89977765 -1.0165682 -1.2062709 -0.66878587 1.3409791 -0.93382806 -2.0324185 0.8772424 -0.5747028 -0.58310044 -0.80327237 -0.018312186 2.5593333 -0.268489 -0.23980196 0.33917278 -0.34293386 1.3736027 -1.7938489 0.06499135 -0.37309 1.0612568 0.48163456 0.26962066 -1.4918535 1.9250401 0.01007916 -0.02844745 0.62321067 1.1190184 -0.48768502 0.025967635 -0.4407616 0.9681883 -0.5904842 0.17211437 0.80757797 -0.28536895 -1.5694777 0.14508232 -0.13013197 0.3618685 0.07701346 0.13068905 -0.48635703 1.4471004 -0.7227236 -0.59989864 -0.11804722 0.57251006 -0.64140683 0.31518704 0.71353585 2.6635716 -1.0782079 2.3140805 0.41181818 1.2033807 -2.489309 0.49942845 0.819541 0.83138335 -2.0488138 -3.2223346 0.41180447 1.347657 -1.1757377 1.4583815 -1.0750189 -0.3561455 -0.39010373 2.1276042 0.68473434 0.7112661 -1.431169 0.90741074 -0.3845922 -1.9200315 1.8567861 1.0380943 1.7832934	Methyl phosphate(2-) is dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a phosphoantigen and an epitope. It is a conjugate base of a methyl dihydrogen phosphate.
12182	1.3537236 1.7219186 -0.2188221 -0.14428149 -1.8242278 -0.2266812 -2.0023754 -0.38079327 -1.327296 1.9489108 2.0281847 -0.52373064 2.455374 -0.5932865 -0.7452568 -1.6276069 0.87719035 0.4957222 -3.389841 1.3652843 0.20132904 0.7445497 -0.68467224 -1.4171329 -2.0831406 -0.30078828 -0.8554259 2.0081604 -1.364784 -3.17133 -0.6416355 -1.1906351 -0.9983364 2.3276062 2.251387 -0.2942405 -0.35281578 2.0743983 1.6717877 0.2127378 -1.0870738 0.21499598 0.67247045 -1.0739889 -1.9850003 -1.0797849 0.38699743 -0.08001493 -1.4427235 0.39310277 2.594799 0.011360891 0.6422013 1.7260687 0.4551464 -0.17108001 0.43670508 -1.1992278 -0.615148 -0.428552 -1.2192644 -1.6388006 -0.5043717 3.8141947 -0.04379472 1.7370087 0.8985474 -1.1267029 1.4044235 0.6576294 0.047853198 1.327549 -1.241248 0.55265605 -1.2434189 0.6343572 -1.685833 1.5736508 -0.14281595 1.8828765 -0.9192201 0.22608829 -0.27877545 3.6667628 -0.3563566 -0.9991073 0.51637286 0.21326217 3.49144 -0.78118086 0.16411474 -0.44494963 -0.28166354 0.7954237 -0.18331096 1.0292304 1.4969919 -1.3026037 0.6614206 0.68113136 1.1687553 0.31330502 -0.45808667 -0.48069906 -2.1013582 0.4591009 1.0235128 -1.1078322 -1.8994161 2.7608047 -0.3108496 -0.31102204 -1.903008 -0.97111875 0.09349798 1.3802469 -0.81154436 1.1163102 1.1204681 0.76630414 0.54208475 -0.8770948 -0.46918124 -0.49563825 0.57361394 -2.4248912 1.9518445 2.219731 1.648655 1.7336152 2.0595279 -1.6095793 -1.4893956 1.4541745 1.526967 0.5071157 0.75449216 1.034658 2.4613173 0.5039393 -0.31633562 1.3786685 0.67047584 0.15657806 2.2427657 -2.3556159 -2.1505532 2.1114326 -0.6932882 0.7576199 -0.14241183 -0.47826758 -0.51224005 0.67041564 0.18174893 0.7702462 0.47822118 2.6254115 1.5195904 0.021918744 -2.1868126 0.5274885 -0.72466075 0.04240787 -0.0017611086 -1.7962985 2.834533 2.0742059 -2.0315137 0.9283437 0.34942025 1.9528064 0.15769763 0.3776454 0.5496076 -0.86918986 2.9367855 0.6390779 -1.8169309 -1.6847627 0.2911252 0.91572803 -0.85648924 0.25248897 0.7196377 1.1365002 -1.8128666 0.8936062 -0.03856177 0.91297525 1.8803035 2.3695168 -0.020758584 -0.88753885 1.0458689 -0.30588517 1.7224305 0.95911986 1.7897264 0.021366537 -0.6073226 -0.0957517 0.4686926 0.9057699 0.22060288 -0.4186948 -0.022710085 -0.015537955 0.19152147 1.1203527 -0.71677536 0.4600876 1.3359392 -1.391362 2.1447077 1.288903 -1.3996425 0.6031063 2.5937085 2.036512 0.8183164 0.3891546 -0.7422595 0.52078795 -3.5097165 1.2142625 -1.1363564 0.058352523 -0.9172918 1.0950893 1.483488 1.731533 -0.23877561 -1.00541 0.73509073 1.2924196 1.4872106 0.41088605 -1.1386688 -0.93246603 0.80992717 -0.6218781 0.7760955 0.08697562 -1.3666255 -1.12456 1.5212674 -0.5123156 -1.8113415 -0.1451759 0.7137902 -0.07062402 1.568247 -0.07118194 0.6796814 -0.27606833 0.5344898 -0.8203589 -0.31579354 -1.0433362 0.07781711 0.49559635 -1.7966256 -2.1492703 1.0453473 -1.013936 0.42254362 -0.45900658 1.5011477 -0.8045306 -0.8123727 -0.7977273 1.0354044 2.3182604 2.356773 -0.019087441 -0.47659606 1.2567806 1.0102675 -1.0472115 -1.029822 -1.391479 -1.6060748 0.85415494 1.687391 1.0745856 0.022202477 -1.0924333 0.4781987 1.1326146 2.3089788 1.3291574 2.6363473 -1.0086348 1.8820667 -1.3375448 -0.05179464 0.3652185 0.5228503 1.1213857	Ethyl propiolate is the ethyl ester of prop-2-ynoic acid. It is a ynoate ester, a terminal acetylenic compound and an ethyl ester.
92745	6.97372 4.671846 -2.9045722 -1.994251 -4.2320795 -4.361947 -4.9509807 -1.0205499 2.1376863 7.836432 6.6388874 -4.852786 -1.5082657 8.796693 0.5487069 0.6101753 11.140709 -1.7785541 -6.8858786 5.5832844 -5.4877424 -7.2316003 -8.8967285 -0.56520635 -8.111696 1.3362209 1.1966535 14.873143 -0.5356912 -4.9170027 1.2657728 2.8358524 -0.882889 5.5067177 9.795516 -0.8602236 -0.97684973 3.8611326 -3.886042 0.15227193 -4.897673 3.527275 11.245464 -0.33631474 -0.4570367 -2.6637354 3.3765662 -2.8462222 -3.0209641 4.255143 5.371592 -4.718315 4.0394745 -0.770391 1.9871058 7.2660713 0.5787058 5.6757274 -1.6993935 0.73259556 5.767732 -4.910849 -3.2842612 9.263346 -4.548212 -1.8016117 2.363045 4.2876277 3.4426742 -2.7545807 -4.642699 2.388272 -3.9967556 -1.0539174 5.523389 -6.1552777 -2.5796244 8.217188 4.973464 3.7822678 -3.8928387 -2.7232087 -1.3537241 8.031935 2.6647289 -7.4077334 3.8651762 -4.525691 11.322456 -5.7084 4.989941 -1.6071706 -4.134618 3.8333433 -3.902202 4.756246 -1.5343648 -0.33470362 -3.5279527 -2.213107 0.5823744 -9.847933 -8.711304 0.6700502 6.1411524 4.3045697 -8.361754 -8.892651 -6.4632597 8.529018 -7.9344654 2.8703492 5.846267 0.4565627 6.8938622 -6.3026114 -0.12572896 -0.6291921 5.0956135 7.4766865 1.7356931 3.4028077 -2.7021751 -3.7914066 7.3474445 -9.421695 9.703123 3.5381918 -3.790521 8.653559 3.3056512 1.844672 -9.651766 2.4878519 7.7584248 2.448345 6.7620687 4.9569464 7.7941604 7.754343 -5.161235 -0.17833072 0.53598267 5.7685943 -1.4518248 -3.887751 -5.5787554 5.657405 -3.6937037 0.07452293 -4.6466503 -1.1037706 -4.9130588 1.6813848 5.5525126 -3.077682 5.160988 3.1130118 5.378667 -3.6553538 -7.8088384 1.938141 -7.600567 -3.9228125 -12.037526 -3.5274537 7.5038247 1.9721587 -4.919479 -2.8845255 -1.7417455 2.7245564 1.757587 1.6259348 -3.2538366 -2.8606381 -0.9651196 8.910411 -1.5026772 3.8227797 -2.0594141 6.309692 -7.1136026 0.26084566 5.219706 -0.026123099 -1.6129512 -0.3494478 2.2575815 2.6544495 7.316594 6.317111 6.0236645 -6.8603415 1.695693 2.4142475 6.600944 0.17175284 2.082886 3.528336 3.380526 0.7428807 5.4605975 7.1434712 5.027564 6.392396 3.163287 0.25750285 1.2828058 6.291024 -0.28588024 -1.794469 -4.276755 -5.5170403 3.191376 3.1507945 1.188858 -6.0059896 -2.2456129 2.017311 5.5603075 -4.701075 -4.3035316 0.26426417 1.7309506 -6.178868 -2.3457136 0.32516956 -1.3749129 5.5588417 -1.5472417 -1.9316003 4.4522204 -0.8659791 1.8452315 4.9332914 2.580642 1.0632352 -0.106824875 -7.6109543 -4.924567 -2.3614738 -4.485917 1.8710418 -6.7767906 -1.9748371 0.2084385 6.3739367 -1.8521732 -4.9147873 2.6984265 0.77262866 -1.5466082 2.705484 -0.9576624 7.6124034 5.817009 -3.9816666 1.8182976 1.3017769 -6.278268 1.4078265 -5.092533 -0.43832436 -7.1736307 -4.1945405 0.48216298 -2.4297516 5.4429746 -0.70842284 -2.468657 -1.3660561 -3.2120502 7.104703 6.766843 -2.8846369 -2.4527109 -2.9500728 -3.4379425 -7.3996425 -10.374575 -3.8762155 0.74604845 0.66221523 -0.8054495 -8.225403 -11.263431 -1.6103706 10.089354 3.9567072 2.4332676 -2.527077 11.075226 0.7548139 -3.6354291 -10.435325 2.100697 -3.6273446 1.0485955 5.281092	5beta-pregnane-3,20-dione is a C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
25200633	-2.4941885 2.9922934 -0.8458302 -1.8242828 -0.6000526 -6.6025224 -6.436016 -1.4289341 -1.7901907 2.0305018 8.629532 -8.571985 1.7110142 12.174262 7.008202 2.2825572 5.797129 1.76982 -7.9940715 6.830345 -3.3914788 -2.294956 0.10890663 -7.871286 0.2125095 1.6738489 -1.7311122 11.079679 -1.9607531 -0.27916682 2.3210967 -1.8237231 4.991679 4.6494637 0.9463973 2.1270595 0.23740363 2.1203723 0.35888088 -1.8104497 -3.3934772 1.6347126 0.61038053 -6.287341 4.844064 -6.540775 7.3297377 -6.3563147 2.199635 5.547576 5.1469584 -3.254644 3.032476 3.3924909 -0.51635253 3.1275165 -4.9433384 -1.3830719 -3.8850021 -0.87775356 -5.0001287 -1.6760125 -5.254219 5.2544093 2.0350566 -4.6725593 -0.032897152 0.8281559 0.075715855 3.2605548 2.0116153 1.3828931 -0.8537221 0.4827155 -1.1781106 -4.673926 -7.4949493 10.24674 8.4152565 6.6706614 1.1069437 -4.508528 -0.8342738 1.0722485 1.8938371 -3.047929 -1.7088599 -4.655618 12.607698 -4.2686987 -1.2610686 -4.9107943 -0.55832386 0.13955227 2.0685196 2.6220214 0.666246 0.4484952 -3.3593378 -1.2877471 2.46202 -9.388658 -8.364458 -2.8428755 5.451322 2.7015016 -1.3726661 -7.780678 1.3434416 3.5019584 -3.601693 -2.3751287 -3.3824625 -0.8889433 8.30962 -5.5994167 2.440039 -0.662961 2.226276 4.7252803 4.0549254 0.8410237 -4.3962936 -1.1925975 9.48062 -9.8048725 7.0317373 4.80868 -4.4737215 2.744974 2.3526058 1.0318183 -9.338737 1.0429399 9.687486 6.6903186 0.10550046 -1.4271083 4.898987 6.424306 -5.9145474 -1.6552836 -0.93492424 3.6567428 6.9756203 -7.620905 -2.1413767 0.61866033 -5.4740357 4.200387 5.5826683 -2.310787 -12.559544 1.3487828 -2.979453 3.527797 7.22921 0.25211734 1.205405 -6.957703 -5.6861525 0.10107926 -3.8409622 -2.3402822 6.3756886 -3.9364235 9.460506 5.0941944 -2.679243 -3.77268 -0.58728933 0.5828372 5.803955 -1.6813744 2.2276075 -2.5893192 1.5547545 4.3596616 -5.8286724 2.9224184 4.4786673 -0.5136548 -7.023243 -3.637805 5.7461414 -4.3407907 -4.857617 3.1791766 -0.76506466 2.914175 3.7458472 -1.8016667 2.511083 -0.4483895 -6.0360885 0.8974988 3.7519982 -3.2367244 0.94410664 -0.5558823 4.0624313 -5.8253427 4.42682 3.1369743 0.049805727 -0.53645843 -2.174438 0.09068544 1.8128269 4.1285677 -2.3578978 5.009296 0.9462417 -1.9918894 5.077068 1.0695921 -1.9847343 2.6086245 -0.8284997 -2.0711224 7.0094805 -8.587518 -5.608281 -0.40305746 -6.663222 -3.1922336 7.374789 -2.5792487 -0.9504945 -4.8872943 3.253799 8.151043 1.5536721 -3.489163 -1.9346735 2.361867 -1.9612554 1.7021372 -0.5277842 -0.7705337 0.59990454 -5.9866514 -3.9171438 0.7782099 -0.51753837 -2.6811054 3.4738626 0.79387766 -2.3141098 1.4182141 0.8185013 6.9972463 4.67374 0.85576266 -3.7321687 -0.24172962 2.6926904 -7.6368256 1.7341385 -4.590811 -3.0207868 -4.8161798 -5.389719 2.6710262 -9.32601 -1.1826181 -2.2893257 1.4792684 1.6054575 4.965592 1.8205419 -4.16253 0.17184338 10.393939 9.479306 -5.7455883 4.0503583 4.7686615 0.07143902 -1.8263007 -10.94031 -7.500963 -8.656686 5.0507007 7.1058455 -6.224163 3.5968258 -0.48797697 7.125796 -0.17927393 0.60749304 -0.02621935 8.374634 -1.5207275 2.1600494 -4.7242494 1.4449003 -3.8295066 2.6653981 5.6584873	Nororientalinium(1+) is the conjugate acid of nororientaline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a nororientaline.
674	-0.76249737 -0.32404464 -0.7381997 -0.050335802 0.05541426 0.6857065 0.22714925 0.08453831 -0.5024034 -0.13322 0.39925003 0.19062339 0.78985727 -0.5658928 0.5561567 -0.2837854 0.0009275153 -0.83608866 -0.9950843 0.9720692 -0.79810303 -1.2337549 -0.8662285 -0.5431313 -0.72214055 -0.23975864 0.33103704 0.21135928 0.04001929 -2.0193832 0.6518922 -0.5056575 -0.10026392 1.811063 1.0096747 1.1345488 -0.098458566 0.7243148 0.625256 -0.52139395 -0.17076692 0.7616501 -0.09968485 -0.051567823 0.091399506 -0.32046694 0.76092005 0.0004949961 0.42774737 1.4737642 0.7573554 -0.46606183 0.63586485 0.2873426 0.61014897 0.07067868 1.0260394 0.576349 -0.28092876 -0.45341867 0.31408423 0.49460658 1.502152 1.2035253 -0.67038995 0.7010616 0.37603444 -0.11804588 -0.45126957 0.102344334 -0.34459797 0.4872389 -1.2341418 0.15134884 -0.5663884 0.21098566 -0.7280599 0.1425902 0.3137658 1.1441791 -0.7558975 0.112657234 -0.4201025 1.7312915 0.40963057 -1.2448926 -0.06879139 -0.9663178 1.0828488 0.48648047 -0.69689476 0.15217574 0.09760371 1.1737204 0.7431914 0.6604639 0.4329241 -0.09795061 0.26291814 -0.0644369 0.3393296 -0.4324699 -0.25984925 -0.001712501 0.019212633 -0.0761151 -0.2078544 -0.7893088 -0.23236774 0.71634823 -0.87517947 -0.65468585 -1.1159884 -0.21728499 0.016103163 -0.6119919 0.47965568 0.7000754 -0.24723169 0.5543829 -0.08778706 0.2685404 0.31774056 0.12795655 0.37905833 -0.96925056 1.136148 0.19248201 0.156918 1.3122444 0.69138074 -0.25928858 -1.1701735 1.336724 -0.32110375 -0.5262754 -0.5069053 -0.31116998 1.6890013 0.5731794 -0.078828335 -0.25502598 -0.076680765 -0.08941248 0.5794435 -1.4074655 -0.6541291 1.1485445 -0.9479866 0.28040034 -0.31184828 -0.2240527 -0.9530338 1.1277645 0.3990657 -0.8176216 0.46852288 -0.017783605 0.23920798 -0.8106972 -0.7430295 -0.3162099 -1.0110257 -0.18883297 0.51046884 -0.023313805 1.0942999 1.5663178 -1.1089325 -0.4623949 0.17847876 0.41297165 0.6455456 0.4496587 0.18969738 -0.18811224 0.44350666 1.039701 -0.8741514 -0.8293532 0.037630945 -0.0827673 0.4118985 0.6195994 0.26379442 -0.0688428 -0.60300386 0.33005163 -0.07779088 0.35704476 0.58792627 0.36630553 -0.42243195 -0.00449647 0.9550556 -0.517331 0.21836346 0.04346187 0.7519409 0.20093405 0.3596627 -0.25103182 1.0006157 1.0453159 -1.1154177 -0.24319172 0.067969605 0.5651964 -0.04856641 0.46621126 -0.24323338 0.37025815 0.043367207 -0.41250092 0.4670636 0.5395046 -0.49018395 0.5982088 -0.35520488 0.48763543 0.49975878 -0.822698 -0.2143292 -0.10569893 -0.450455 -0.091140494 0.5054563 0.23727013 -0.23746534 0.7919664 -0.660009 0.6763061 -0.6205021 -0.13665481 0.68779206 0.16331057 -0.7406091 0.11934332 0.5630971 -0.047365546 0.34275493 0.60185957 1.0023943 -0.13779655 -0.3269246 -0.1620952 0.042753413 -0.29613417 -0.6748704 0.11353681 0.08872883 0.18754396 1.3973572 0.3853326 -0.27085388 -0.07618511 0.31998575 -0.81773305 -0.14368784 -0.34371325 0.16471362 0.5543246 -1.2105826 -0.68598163 -0.27604008 0.32649273 0.4606872 0.13793802 1.1731989 0.57297426 0.019860834 -0.52092624 0.41723084 0.12298344 0.44461286 -1.6784221 0.5867657 0.8344914 0.7052026 0.14440745 -0.9896448 -0.59377635 -0.2115739 1.2783704 1.5431889 -0.40410584 -0.06555297 0.4932387 0.40040922 -0.18281007 1.5097485 -0.29110342 1.0687022 -0.62881917 -0.23964822 -1.260409 -0.39847487 0.3050645 -0.26539686 0.44894624	Dimethylamine is a secondary aliphatic amine where both N-substituents are methyl. It has a role as a metabolite. It is a secondary aliphatic amine and a member of methylamines. It is a conjugate base of a dimethylaminium.
6922966	-1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.41315395 -2.7104254 -0.011296585 1.1598918 1.3045933 2.3112555 1.5039233 0.6530567 -1.4133394 0.34933752 -2.650427 0.14405449 0.30121693 -1.5371475 -1.7169397 -1.7571812 4.0175114 -1.2810355 -0.7876763 2.1623425 4.333142 -0.1388066 1.305108 -0.09210427 -0.39979476 -0.5804792 0.41633776 -0.62732303 -2.5447454 -0.28127962 -1.0204607 -1.0432029 1.5808758 3.5572615 0.1594883 1.7207066 -0.078198 -0.8547067 -1.2113323 1.0428972 -1.2145674 3.9837337 -2.2376072 -0.06275208 -1.200817 0.2543043 -1.6011261 2.7022352 1.5913242 4.5486846 0.53540385 -0.11456247 1.447629 0.95379794 -1.482515 -3.1409588 2.7088518 -2.265111 5.3028755 0.96078306 -1.1375474 -4.8616004 -0.22707742 0.42638257 0.59056056 3.1459491 -0.9683007 1.0434554 -3.8040662 -0.38956067 0.37710917 -1.4088092 -2.2059824 -2.4106743 1.6968799 -0.23375963 -0.60782427 -0.49822754 0.17036137 0.11695984 -0.39095187 -4.785123 -3.372475 -0.8063078 3.0172415 -1.5786152 1.2996075 1.1307591 0.38263834 1.7146198 -0.14282513 0.4414936 -2.7950673 0.7028601 3.286092 -3.9144993 2.2551522 3.7884905 0.34923035 -0.564736 3.69828 0.096030734 -4.3207107 0.6256348 1.6914027 0.4455316 -2.2816677 -2.9981089 1.3636556 -0.19485807 -2.2575257 0.6705127 0.1563841 1.9676898 5.046059 -4.6923895 0.15910842 0.22568733 -2.785261 1.4046261 3.2106638 -3.3362646 -7.788642 1.899813 0.53802246 -0.24465719 1.8266166 0.27952784 0.4141265 -3.9050257 0.21569122 0.035744853 -1.2896827 -2.4496343 1.732952 -0.31879684 5.0553346 1.7862628 -0.64176583 -1.3158185 -1.2185807 0.5162095 1.8246255 -0.16498852 0.7306322 -2.2227225 2.794118 1.1191909 -4.5656195 -3.8429317 3.0634534 -0.009737115 -2.3485992 -0.06782691 2.191251 0.50523376 -3.5332894 2.3489926 0.2910708 1.131536 2.8410242 1.1282446 -0.93946266 -2.2405105 -1.2755122 -1.1815614 2.025075 0.5125048 0.3414387 0.033318974 1.4843919 -2.9725742 2.8626375 2.1151204 0.84270257 -0.3228523 0.16221812 -0.85242903 3.104049 1.3752024 1.1255293 2.1059494 0.16981615 1.119169 1.0430417 1.4700419 -2.0393684 2.982019 0.48835403 -1.3138723 2.2860591 -4.4712453 -1.5549024 -1.2700051 -5.566303 0.1676791 2.3236685 -0.24718374 -0.7581882 1.0372944 1.2417094 4.93026 1.1378396 -0.681309 1.7481954 -1.8594508 -1.6276544 0.4030847 0.33183277 -0.23707436 -0.24294594 -1.6238953 -0.14953926 -0.30472186 1.0141658 -1.0412517 -0.590268 -0.3819092 -3.6520033 1.4352524 0.9519419 4.0280805 3.1860294 1.1292448 -1.8040302 -0.41004077 2.0089025 -2.3435752 0.40693495 -0.70910823 -0.7506207 0.1540588 -3.085657 0.434376 -2.4241266 0.022842824 -0.45963204 0.30643523 2.4122884 1.5712998 1.5700512 -2.4018905 -1.2338871 2.9350157 6.332734 -3.0288105 2.3897207 2.6002822 -0.51167554 -0.90022284 -3.4773915 -3.5954995 -3.8670275 4.7392383 4.724412 -1.2444682 0.5512413 0.9757166 2.536565 -0.05244357 2.1398227 0.880211 3.9554045 -4.7888494 -0.16588318 -3.6881893 -1.4622272 0.59635913 0.700096 1.1269966	(1R,2R)-pseudoephedrine(1+) is an organic cation obtained by protonation of the secondary amino function of (1R,2R)-pseudoephedrine; major species at pH 7.3. It is an enantiomer of a pseudoephedrine(1+).
91819752	7.9887934 12.690197 -7.165773 -14.661143 -8.826304 -9.825507 -12.3135605 11.439032 -1.9522636 15.725997 12.063291 -25.688942 -1.0144473 10.349688 -0.31323367 -19.498219 15.442146 -2.4474392 -22.790766 -0.73554343 -4.981591 -22.536095 -13.752105 -9.095435 -9.458962 17.78848 3.798906 22.366806 -6.586464 -25.48706 -7.48567 -7.795196 -0.13977508 18.694952 12.585261 3.3476884 -8.77449 18.54649 -0.68275875 13.42731 -10.410076 -3.0596893 9.594389 -17.538841 -18.940907 0.8779776 -3.3806648 -0.9004721 -6.1533833 7.069275 11.344491 -9.919546 12.531466 15.828879 10.624228 12.6591015 8.46291 -4.1419225 -7.6684194 -2.7501676 18.507421 -11.329266 -6.845704 13.509325 -8.940005 -8.529979 11.051444 17.418907 2.2019386 -5.4648676 2.9282403 5.8929644 -28.848377 -8.865867 -2.2407272 -6.510578 -2.6216345 5.2530117 9.388108 17.804722 -0.12799478 -15.726913 -6.649083 15.382989 6.186328 2.2504673 3.1287224 8.638016 4.2074966 -9.823767 -9.265251 9.735767 3.5512736 -3.2689908 -5.945364 11.379953 6.0172153 2.2416914 -8.432844 -3.4782085 6.659581 -24.257912 -16.90917 -5.8259816 -0.59106815 3.2470798 4.731457 -17.290928 -1.1384907 19.233845 -7.7685943 9.036302 -17.784815 -7.829196 13.287467 -2.4313555 12.623539 -10.696779 5.8042064 19.747036 16.34066 -7.196555 -9.670357 -3.6246018 4.614324 -22.284172 21.223969 5.858014 0.4587027 16.273405 14.576942 -11.647033 -12.529227 2.305753 22.32497 8.387784 6.897631 10.040843 36.918396 16.944836 -11.039603 -7.895086 -4.6342316 13.218526 10.9079075 -22.878918 -10.29344 13.528374 -14.238746 3.5929139 -1.1543125 1.2550962 -33.51524 -5.55881 -2.9777007 -3.1574686 21.739822 19.359653 20.871202 -15.624909 -17.996555 8.8942795 -7.273259 -16.487972 0.12219423 -11.033953 16.207865 12.6301155 -12.513679 3.0933247 -2.348842 5.399215 5.457317 3.7406566 1.0793175 -11.301978 8.428219 17.68993 -0.60372114 -4.8521266 8.534039 -1.4362192 -14.131319 -8.026207 13.665245 -6.2390914 -24.760448 19.35799 9.2499895 12.01553 29.537788 21.15616 -2.0214803 -6.2300887 -7.090664 3.7263954 13.219327 2.4546888 7.9120927 -4.213185 -14.105365 -6.157222 6.406744 22.02618 -11.701037 -4.89916 12.365325 -0.24632591 10.06619 12.384601 -0.9452013 17.002115 5.610166 -12.403194 18.93023 -3.3953714 -9.09465 -4.547202 7.647608 8.065737 11.735746 -12.130721 -16.547216 10.395309 -26.05314 -7.916801 8.71078 -5.8970966 -4.6344624 -3.5512753 1.0020511 8.517874 -10.11176 -25.579906 10.388521 10.17418 26.929607 -8.81048 4.6257124 -11.3325 9.425258 8.262346 -16.579336 2.9897308 -6.3920326 -17.179342 4.7581306 14.360435 -1.0767118 -3.8533468 21.731907 6.079919 -15.685593 6.7163644 1.3486389 15.540251 21.111147 -8.003587 0.34114859 -20.963037 1.2028557 -19.863985 -6.83877 7.800981 -2.3248508 9.480439 2.7103016 -0.6987395 7.251089 -11.138221 -11.798248 12.020815 18.875652 20.585638 8.748006 -0.9724904 4.3350706 6.785641 -10.444138 -13.269029 -13.166178 -3.3964086 -0.9806825 -9.764842 9.407685 -6.827789 -7.302486 1.5441899 17.500557 -10.151331 23.116215 0.23568201 22.42019 3.0628474 -6.2788935 -24.763847 10.907542 6.77295 14.143636 18.30727	Cob(I)yrinate a,c diamide(5-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(I)yrinate a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cob(I)yrinic acid a,c diamide.
7937	0.5199983 2.98241 -2.112732 -1.8025196 -0.19059414 -0.54021347 -3.186571 1.7874858 -0.9675469 1.4973395 2.36989 -2.7688954 1.2662184 5.226914 0.96771544 -2.0161812 0.9689572 -0.19173302 -4.1917853 1.557493 -1.0719056 -0.8348244 0.17680384 -1.7107414 -0.61677516 -0.4131675 -0.5566492 2.9075978 -0.9453503 -2.3524075 0.18521361 0.77512157 0.8874389 2.4887414 0.8325936 2.5456197 1.1108087 0.81846803 -0.078934535 -0.84586984 0.16295165 1.7908614 0.86559033 -2.228579 -1.5251105 -0.91218 3.4203427 -1.5846217 0.5898475 1.5579197 2.5209982 -0.55894345 1.1213286 1.8054398 -0.2825256 -0.7325139 -0.40607142 -2.679294 -2.0766125 0.33044362 0.20980647 -0.60847 0.192095 0.75684726 -1.3667574 0.20112577 -1.1186826 1.2584493 -1.1267569 0.73431313 0.4199109 0.6140089 -2.0507123 -1.1114258 -1.0641351 0.15177408 -1.4953346 1.8077561 2.8021736 2.634158 0.8830092 -1.0765485 1.707075 0.5223855 -1.7351766 0.108839564 0.58870673 -0.8494471 2.102931 -1.7929672 -2.1277263 -2.3793514 0.60342425 0.4340018 0.6910908 1.4564345 0.25257197 1.0607157 -1.7212899 0.83534074 -1.780814 -2.9286246 -1.5143759 -0.3093387 0.92784995 0.1399281 0.19181748 -1.638691 0.76171696 0.19072089 -1.3940147 -1.0416484 -2.5591233 -2.5543368 2.4131112 -1.660068 2.5377743 1.1251028 -0.2157166 2.390119 1.1128833 -0.44213164 -1.5985806 -0.98902583 3.007116 -2.3661551 3.112036 0.8763449 0.31069294 1.4417536 2.3451006 0.45412356 -3.498181 -0.0219706 2.2272072 0.82315916 -0.47673726 -0.9552077 1.4427141 3.0395718 -1.3876357 -0.96235925 -2.1892745 1.4338381 3.4799333 -2.8822017 -1.1384003 1.2821711 -3.2948334 0.690125 2.5723825 -2.104228 -5.6019044 0.9510828 -0.28232452 -1.0311453 0.81776565 0.7089453 0.18129873 -3.7264757 0.13399893 -0.48936734 -2.7351177 -1.0949645 1.7789305 -0.8973541 3.0051017 2.3369827 -0.2076163 -0.5953874 0.2291815 -1.1899648 2.3540013 -0.10671831 1.0078336 -1.707957 1.9438994 0.7259385 -1.1665848 -0.03770759 2.9366343 0.2926315 -0.8725889 -0.4271802 1.2053276 0.057913743 -2.7772956 1.675457 -0.8342509 -0.27802277 3.0566804 -0.4886828 -1.2814608 -1.6010765 -1.284013 -1.7763795 -1.0084707 -1.3330009 -0.03492349 -0.61723816 0.75540227 -3.1547441 0.1895736 1.2544935 -0.51139855 1.4743983 0.06673367 -1.3374057 3.7896867 1.2502681 -0.2877481 3.5710044 1.3744344 2.59563 1.5774376 1.1616452 -0.27345157 2.2413144 -0.69045305 -1.4941065 0.3366844 -4.865668 -2.9193666 -1.1737713 -3.35386 0.13816473 3.538137 -2.06391 1.1065093 -1.8384349 0.53691745 4.43119 0.8794633 -2.3348176 -0.48486623 0.256897 -0.8688109 0.27224734 1.715534 -0.25440788 0.32189456 -1.9261767 -1.0605816 -0.033841528 -0.85665894 -0.8729958 1.8703494 0.43105015 -1.4918084 0.6751237 -0.27803326 2.1306577 2.2756865 -0.7751323 -1.4824002 0.086013585 1.1918151 -0.9552668 0.33260584 -2.992262 -0.4376182 -0.25626493 -3.2289267 1.9593043 -2.5596776 0.6166868 -1.3570185 0.03938237 -0.73329735 2.2958074 0.38419142 0.086323686 0.98447704 2.0021036 3.2262475 -3.3888643 2.296675 2.0947104 0.8923836 -0.22314495 -1.9608918 -2.4689722 -0.9709755 3.0217824 0.9552258 -0.8677296 1.6141332 0.015301585 1.0814108 -0.6481602 0.044374034 0.62594736 2.3108463 -1.9386885 0.006186504 -2.3969288 0.27491796 1.8164827 -1.2958157 0.9473072	2,6-dimethylpyridine is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine.
71296138	-4.708388 11.354998 6.1761675 -0.8245302 0.87043047 -32.01214 3.7928336 -1.4802136 19.577862 6.9001517 -1.3312409 -8.095665 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123527 -39.000553 18.054811 -9.464873 -24.436457 -17.609808 -7.4707184 -14.601883 3.929462 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348294 4.6717157 14.091813 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.013972558 -18.082848 6.1123986 -3.4550495 1.5335603 -4.5805516 -0.15091121 -1.7289873 11.220745 -1.264285 34.0105 11.167076 -5.087383 16.348633 1.3821874 24.733128 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675656 -11.744255 1.4459038 8.925613 -9.784117 -0.39650142 6.8724804 7.3489656 -1.6856374 -12.790481 1.0185542 7.302254 -16.481682 7.2656145 0.450652 -11.053585 -27.284227 18.183651 -1.2347672 3.9977782 -15.137591 -11.290184 -8.52296 4.7795477 8.713711 -3.5005953 14.606106 3.5924215 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196804 4.9846044 -2.8357654 -7.867949 13.357891 5.3295283 0.8670891 -6.2604995 15.562378 -1.9691713 -21.835773 -0.5412486 15.731393 7.136 -1.8563242 2.6284313 2.4493427 7.348124 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.185513 -6.032943 10.139353 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.547733 -19.816341 26.40786 34.2071 7.433012 8.427318 -5.803028 24.303488 22.215014 -13.580761 -0.21418771 6.1074224 6.467795 34.71614 -10.941163 -12.857957 25.570812 -20.748568 3.474586 14.299987 6.757313 -15.362857 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.5476174 -29.03057 2.2756941 -13.507438 -0.6524347 9.179697 -3.9119349 44.96772 12.334064 -17.440271 -0.623912 13.076534 18.565289 12.601469 -3.328935 -5.3216224 1.2081426 19.620934 19.811417 -4.7783585 -2.7287717 -17.84041 3.5631475 -15.954646 0.06965774 1.2688065 -6.714398 4.92285 -12.987373 5.554068 -1.7276466 10.400495 8.679072 4.031512 11.050082 1.7700701 11.517109 2.775739 1.5240259 3.4781094 3.6776223 2.1585855 -2.0777283 8.9308 21.715569 8.562852 -1.2632532 -4.21283 1.3105712 -0.4864428 12.885809 3.4627972 -4.127188 -12.538792 -6.450064 -8.737847 13.310067 -2.8428674 0.87081736 7.2311087 -10.158463 -3.8243816 -2.307682 -0.44485438 15.319197 -6.4171104 -15.923665 -15.511037 4.6627293 7.839133 7.2431993 0.4656585 4.1012783 4.7840767 3.0323296 -4.469843 1.8601677 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271262 -1.6334636 -3.379915 13.745669 4.404279 2.8440824 -11.310849 -4.0451307 -4.274003 5.6897655 5.325868 -10.954537 9.934386 11.022849 13.71821 0.1342902 -23.461031 -10.398256 6.931236 -12.365916 -9.63567 3.8663135 -1.7336296 3.025777 -6.207918 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.2770466 1.5818884 1.3334578 24.348574 22.361044 -2.4961717 -10.75801 11.457048 10.488951 0.55531275 -5.08099 3.7071145 0.83222294 15.597942 -14.300953 -9.9178915 -7.0522246 19.819029 5.9113135 6.9685526 -9.619914 27.791296 -2.77305 6.5044937 -23.765976 -3.7772293 -6.468583 12.936656 5.898218	Alpha-D-Galp-(1->4)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
3084995	-2.872496 7.7121625 -0.51713204 -2.676653 -0.3604288 -20.31893 -5.029718 2.3835518 7.957921 4.4700985 5.4462075 -11.867561 -6.5647483 17.655798 9.527686 0.2549041 10.763012 -4.72828 -28.199898 11.435478 -7.4840393 -15.606617 -5.807004 -8.898015 -4.1045485 1.692341 0.4902919 13.068829 -0.6493453 -4.373473 2.1911447 -2.4509056 8.655439 10.326607 13.320971 2.7187462 -1.4268893 6.3306265 1.6037843 -3.0627313 -10.086093 2.3693666 -1.9665895 -5.7848125 0.3840837 -2.3773606 9.054596 -0.6611606 0.7999878 21.40135 10.523598 -2.2796888 9.377796 3.9241476 7.3265424 3.5267193 -10.363325 1.4555494 -5.877669 -2.8003051 -0.26541182 -8.609193 -1.3285024 4.902541 -3.0477114 -2.2644267 4.5106583 7.384164 -2.647412 -2.0062103 3.601616 0.7108359 -5.0102315 3.5200462 -0.97866654 -8.687552 -16.311943 19.681118 8.519819 7.016928 -4.267327 -10.948833 -2.385683 0.5595388 2.3981204 -2.4787464 6.0072083 -2.2316544 14.620239 -7.158832 -0.36765254 -9.033794 -1.7736608 -0.11210713 0.17627364 -0.82309777 6.3706884 3.4490495 -5.368355 -3.4573827 5.4872637 -8.560612 -16.98803 -2.6993744 15.304971 4.496902 -0.8686069 -0.47878537 4.1441994 -1.3316112 -10.296525 2.5088925 2.6160395 -2.122155 19.159517 -12.091736 -2.7730796 0.50927883 11.323882 12.502208 10.161738 2.1525192 -13.623338 -6.7777934 11.41801 -17.737005 13.182418 11.704022 -14.73566 7.072283 1.2776971 5.5771236 -15.0979 8.70716 24.882954 8.4651785 3.1302989 -6.529189 12.169127 16.841892 -6.246334 -2.6453037 1.8631272 8.692672 23.4512 -8.410651 -6.222504 10.870559 -16.072933 0.6832403 15.297348 -1.260721 -21.538256 4.8177214 -4.9935007 5.843457 18.704832 6.571796 9.790962 -12.221833 -14.1669445 1.864357 -5.439435 -5.064714 11.676213 -5.5464253 30.428955 9.419031 -8.130305 -7.2779794 3.5707335 10.046781 12.399247 -5.1169753 -0.2562014 0.23546576 11.035051 7.0385137 -5.692527 5.649828 -3.052265 -1.9568217 -16.673704 -3.431194 4.214341 -4.961589 -0.4872778 -3.7328022 2.0124748 0.51022166 9.676895 2.6840146 1.1011407 4.928458 -8.31972 5.2250514 4.554861 -1.1069977 -0.9779986 -1.0379947 3.628724 -9.380025 5.381269 11.527116 3.3227296 -1.7422788 -1.896278 -2.5345693 5.922754 7.196399 0.20786947 5.633124 -5.1824503 -2.1610925 -0.5433004 7.6460342 -0.526637 6.0488796 0.7927009 -9.6255 0.98847646 -12.768591 -5.8296647 4.114729 -7.3279176 -8.9981575 1.4310076 -3.2780864 4.688574 -4.7396445 7.299322 9.039013 5.184432 3.1544523 -7.0430026 -0.48275357 4.255646 1.9848408 -7.4950027 -7.44241 -2.9940627 -10.951879 -9.123676 0.46995464 9.434114 0.4427795 3.8016708 -3.9961865 -4.092338 -0.3764764 3.953986 9.083555 -0.6645341 6.1759686 1.0983768 5.0090303 4.583231 -17.27898 -3.795779 -3.4545088 -5.852602 -7.7475677 -2.7677436 5.618714 -8.010513 -2.3608997 3.6768026 3.2840035 6.6703663 6.8427763 5.3240767 -2.5438368 -0.9920347 10.917041 20.339777 8.3155 5.985628 1.2837397 5.8095307 2.9324014 -9.153231 -9.482229 -4.4182973 6.8909893 11.298349 -12.074877 -2.6745322 -4.959169 15.059498 5.219134 1.1093042 -4.1181173 20.449114 -2.7818663 4.50068 -15.149865 3.1344833 -6.4028535 7.3087497 6.2659745	Isoschaftoside is a C-glycosyl compound that is apigenin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.
181458	3.9872658 2.1743226 -0.7493837 -0.6505438 -4.8534684 2.3715487 1.2135266 -1.7839719 1.0199451 2.1477945 4.3779488 -2.2568326 -1.297136 3.4971728 0.52527124 0.490569 7.2790647 -0.7268868 -3.6625676 3.6553462 -0.49783897 -4.939813 -5.228897 1.7485325 -3.5701056 1.7666707 -0.9779235 4.590566 0.58243275 -4.2415752 1.8940883 -0.8797405 -0.7100675 4.3350406 5.735922 -2.5432642 -1.305876 3.3169258 -0.88127875 -1.9768159 -3.597125 3.8731544 6.6980805 -1.9974401 -1.8584085 0.58665526 -0.43288147 -0.48592377 -3.6742833 0.5012276 3.186565 -4.367294 0.08325197 0.49939343 0.37412044 6.371676 -1.353639 5.1183834 -2.4834425 -0.8690269 4.4959764 -1.8368003 -1.1689777 9.790922 -3.3429813 -2.0201943 1.7151582 2.652398 -0.8007952 -2.2504683 -4.087874 0.2245885 -4.7859697 -1.969338 2.774688 -0.065331325 0.41116267 5.589571 2.953586 4.269372 -2.5142124 -1.1451641 -0.7961949 6.3845844 1.2067306 -3.193107 0.48524517 -4.4335737 4.7896404 -1.3832041 3.8017032 -0.92994004 -4.00647 -0.031234901 -1.8226227 4.6068506 0.24859609 -0.24451488 -4.2823734 -2.3195071 2.4753625 -4.560806 -2.55826 0.41083866 4.6267023 2.7392259 -1.2773101 -4.190069 -2.705383 5.940343 -2.8362556 3.8239603 2.5096219 -0.22655839 5.1973743 -1.7469978 0.8240635 -2.0441906 3.3048744 4.013551 -1.0831434 2.3733113 -2.5141785 0.43789217 4.7218795 -4.7031045 2.3153827 2.3085766 0.09272938 4.3743544 0.2846929 -0.905348 -6.0505724 1.908943 4.8634396 0.60822237 2.2530193 -0.041577116 4.595696 2.3794186 -0.8698092 0.83916 1.8052808 1.3889618 0.6576293 -1.6844271 -6.5383267 4.0905533 -0.14737707 -0.40435162 -2.852925 1.0972545 -2.6286376 0.39216095 1.1748866 0.05237741 1.9587841 2.5248873 1.2680867 -2.2458365 -1.3530657 -1.3497499 -2.8067305 1.7874725 -4.9636445 -0.8754067 6.9180717 2.7166634 -5.0118527 -3.005339 -0.43894374 2.4724674 0.7033721 -0.9754227 -1.3655809 -0.18199512 -0.45419022 2.6641107 -0.94609094 1.2771033 -3.0837858 0.13671681 -3.5268383 0.47339645 1.7721215 1.0751425 -3.7124364 2.2298064 1.9079759 -0.01622682 3.870456 2.696158 1.3193512 -3.646104 3.518106 0.9514715 3.6135175 -0.41288078 2.565277 1.4030836 2.6199143 2.7957215 2.0543292 3.4384677 3.7036328 0.98092884 3.3484206 -1.1541514 1.4490076 3.1961741 1.1748427 0.31670958 -2.0593178 -3.398229 3.6564748 0.54093754 0.8681375 -0.56506544 0.28450406 4.02553 3.7185726 -5.0892415 -0.77081454 -0.67222583 -3.2817755 -3.1721025 -1.2187817 0.24496597 0.80428433 4.4376774 0.5670782 2.4076397 1.2720261 -1.1106591 0.7808996 1.583835 -0.5214243 1.324108 -2.0848093 -5.614817 -0.078774 -2.1215894 -3.812838 2.076122 -4.6812983 -3.0137439 -1.0247775 2.1861181 -2.8781035 -2.9561405 1.1884531 -0.17263296 1.2826084 2.4777362 0.88545185 4.250107 1.7256367 -1.9982296 0.66093445 -1.8526512 -5.0535936 0.09379633 -3.5824835 0.2599976 -1.8112935 -3.7373192 1.0324066 -0.2878281 3.1999028 -1.3488864 -0.17697655 0.48047638 -2.2054343 4.106762 3.103058 -2.2206764 -0.8453989 2.6912649 -2.7244422 -3.0118372 -5.1942024 -3.1556857 -2.6391346 2.478884 0.8868873 -3.2757235 -5.0839305 1.16631 3.3928297 1.0441275 2.8484278 -4.731046 7.2443266 1.9524522 -1.1507653 -5.158707 1.9616618 -2.3903694 -0.18081968 2.9316342	Memantine hydrochloride is a hydrochloride obtained by reaction of memantine with one equivalent of hydrochloric acid. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as an antidepressant, an antiparkinson drug, a dopaminergic agent, a neuroprotective agent and a NMDA receptor antagonist. It contains a memantinium(1+).
2131	-0.7623266 6.097241 -0.4676026 -6.4448023 7.8651648 -5.081025 -8.930902 5.290946 -8.819876 5.063494 11.786542 -9.601834 4.6951585 4.9115796 3.687734 -7.393338 0.53879136 0.20088822 -16.912615 6.355065 -8.435944 -6.3283696 -2.6254053 -11.517391 -1.7004341 4.421238 -0.6203482 11.213092 -4.3411584 -12.438991 -2.952001 -9.019003 2.0326533 7.6814113 3.3919823 9.302281 3.3813605 12.45792 0.72546744 5.544591 -8.3314705 -4.246554 1.666939 -5.8234982 -11.517599 -2.047516 8.658043 -5.8028035 -2.6139019 4.1514564 10.579605 0.9273515 9.448239 4.9151616 4.5612574 -3.9209135 -1.5113174 -5.0820575 -6.9640307 -4.130861 0.50714964 -3.6957533 4.2921576 8.362858 1.7817103 5.750544 -0.77416134 -1.3899429 -1.5716319 3.625119 -1.057863 4.030396 -6.2707195 2.4180362 -0.9472114 1.0288548 -4.577243 5.2859783 7.094892 8.758331 -0.31522506 -2.9646716 -1.0570385 3.9349942 -2.6768546 -2.0261617 3.6862874 0.006742209 14.180233 -0.2842759 -1.8448465 -0.9021255 3.679875 3.6964314 -0.3839215 3.586365 0.4221549 2.1903026 -4.88477 2.4876642 1.5989351 1.4100795 -7.657046 -1.3770642 -3.4734163 2.9089098 2.8467493 -5.0363584 3.272107 10.198622 -7.0780015 -6.3947587 -12.040887 -5.0671735 6.0521226 1.6805947 4.934111 5.759391 -1.7704214 9.637651 8.655206 -4.515915 -7.2860584 0.81320965 8.516809 -15.280839 10.590356 8.60708 4.1596203 9.515895 13.166606 -4.7875423 -11.923445 9.55315 7.4525323 3.4683125 -0.04808685 -3.681943 10.590101 4.260043 -3.818277 2.5240939 1.8574756 3.4564774 13.295642 -14.855571 -1.7969828 8.235431 -12.702821 3.220217 8.657572 -6.776896 -14.487519 3.5271552 -3.1113882 -0.03809648 7.438251 3.726438 8.021877 -7.6178303 -5.407572 0.8726026 -10.50964 -7.446437 9.919177 -4.700139 14.163625 10.797627 -8.290898 0.70956546 1.2996416 7.1002994 7.2773066 1.9432669 3.4819505 -5.167918 13.84823 2.2621908 -12.670982 -9.917834 9.335305 3.082394 -6.3721004 -4.3684072 10.125044 2.940092 -12.387973 4.9272475 -2.3471076 2.066282 12.984562 7.059662 -2.973781 -2.7531602 -4.6733828 -2.708976 4.3705554 0.6663198 -0.15104483 -0.7653622 -0.89528894 -14.150996 5.1826873 4.9595757 1.7206552 -1.7914454 0.6392416 -1.9293387 7.9622207 4.199023 -6.698805 7.421905 7.2036667 -2.2128923 4.9623246 3.5810933 -8.471488 2.4730916 2.1142828 -3.2407255 3.6342597 -2.9218526 -9.677687 -1.6766988 -13.756612 0.3867411 1.8209629 -5.092245 2.946787 -1.5242285 5.6374803 8.886033 -0.7577153 -5.784335 0.779837 3.078302 4.2917814 -1.7689784 -3.882485 2.5131984 1.5933523 -4.4354587 1.7783389 0.2947949 -1.3223164 -2.3715632 7.8843565 -1.5052476 -7.9699774 5.3081355 5.676231 10.510318 7.1850896 -2.2415717 -6.0095606 -3.367318 7.8461084 -3.291044 -1.7659982 -12.095635 3.6941617 -4.0502005 -9.323503 -2.1562724 -0.12944937 -2.2499335 0.55133504 2.2191827 7.618283 2.4254804 1.0703344 -5.4485016 6.9793153 10.323343 13.223986 -6.4668427 0.22327599 5.562381 1.0836554 -3.743143 -9.349091 -7.411988 -8.193716 7.414698 8.026214 2.7382545 8.597498 -2.0138056 4.8288 -1.671152 9.55959 6.367737 5.3848066 -6.4589868 8.620622 -6.2868104 1.2477058 8.728964 2.6461709 6.081785	Ambenonium is a symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor.
70698233	7.7915473 4.5309715 -1.7932706 -3.1850157 -6.8652644 -3.3761933 -4.92817 -1.7397664 4.4449005 9.074579 11.7915325 -7.7851934 -3.0961945 13.338845 3.1607885 -1.4759768 17.59607 -2.6920352 -11.190058 4.345778 -3.9535854 -14.550893 -9.713135 2.6508844 -11.090603 1.5781747 -1.1461614 19.93555 0.46571878 -9.059752 3.7685826 3.1898298 -2.9921236 7.2825594 13.884826 -0.8746535 -0.72733784 5.6351504 -5.316764 -1.4899567 -7.1021934 6.735446 17.842957 -6.2500024 -2.7701962 -3.1677668 1.9837402 -1.4298936 -0.87641805 5.1365485 7.21063 -7.2088175 5.788949 0.13525175 1.9515042 12.271341 -1.5604132 8.70006 -2.1321335 -0.55954134 9.52456 -8.840497 -3.5444682 15.824053 -6.0031986 -3.1832483 6.010268 4.300621 4.8987827 -4.100814 -9.187815 0.29252344 -9.215387 -1.9259658 6.8161855 -5.8945513 -1.1090508 13.699244 5.3852935 6.3671107 -4.6374846 -2.120839 -1.1228781 11.079125 3.2036848 -8.390946 4.187741 -7.0416903 14.845421 -5.537137 6.160158 -2.8113961 -6.0667114 2.6665237 -2.4110997 7.3480263 -0.16753986 4.858472 -5.470646 -4.7041554 1.4452068 -15.334794 -8.334913 2.421876 7.081229 8.289366 -9.16466 -13.991296 -6.402664 11.7362175 -10.986529 6.2240834 4.9226837 -1.4662749 10.095804 -7.022998 -0.19565699 -2.5286925 7.2347 11.426325 2.9926941 5.3948536 -3.133928 -3.4994175 11.767039 -16.226437 13.439848 3.8896017 -4.1175933 11.931559 2.3023639 1.6700895 -12.836945 4.18338 11.576914 6.1739974 6.060482 5.4786963 12.514931 10.4023905 -7.404361 -0.96528465 0.10875854 6.226346 1.0884306 -9.134642 -8.732031 7.2207174 -5.7703414 -2.945678 -7.3463426 -2.434455 -8.928808 3.8975518 7.256151 -2.898283 5.343865 5.5566187 10.225914 -6.607213 -7.0590467 3.6960242 -7.840762 -6.261286 -16.500452 -0.11622508 13.139732 4.6194067 -9.280996 -5.086578 2.1524208 9.090431 0.2254368 2.8276837 -5.7598424 -5.299861 -2.882849 10.277706 -2.8627346 3.0887346 -5.3110347 6.3506694 -11.04985 -0.3621502 5.817319 0.6940562 -7.083277 3.2238889 3.4470289 2.707102 9.353086 6.9608583 6.02891 -8.217768 7.350362 0.008890346 10.4737215 -1.7761204 2.0956721 5.377441 3.2508504 2.987824 5.8814397 11.968944 4.5183907 6.7063513 8.274589 -0.21798508 2.9874923 7.258675 -0.004023537 -2.7994614 -7.993624 -10.9016075 3.5152476 2.7054834 1.6348923 -4.6020775 0.30269358 5.593297 8.34255 -6.6603074 -7.5593286 -0.76561296 1.9853244 -10.420884 -3.538814 2.818472 1.2779444 9.446702 -0.99171686 0.52642286 5.39505 -3.8044488 1.9569118 4.623817 5.153293 0.20816346 -3.9579127 -12.869466 -6.577242 0.4298647 -8.049309 3.1353126 -8.32761 -3.3628602 -1.0865884 8.884732 -5.720156 -7.620315 2.4420903 2.3475654 -3.3069706 1.7296977 -0.8611553 11.715548 6.570102 -4.455225 3.2632864 -0.010023877 -9.315657 3.051531 -6.569813 -0.08292125 -6.696325 -6.74752 0.6487887 -1.4909976 7.4337296 -3.0728674 0.30994654 -4.2296305 -4.279807 12.954313 9.184018 -2.3738656 -3.860749 1.2488328 -4.211063 -8.696666 -15.424604 -4.867545 0.42778134 2.5179355 -1.466391 -7.854555 -15.424222 -0.78655267 13.409055 6.096909 6.6308827 -2.4338553 17.431221 3.2058718 -6.1233616 -17.204082 1.5824963 -4.7811813 1.8600594 8.226054	Cabraleahydroxylactone acetate is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an acetate ester and a gamma-lactone.
7360	2.1363637 1.6912658 0.35603315 -0.84190935 -0.44272286 -0.76985687 -2.319009 0.55709827 0.09305767 1.8951117 1.2793353 -1.5429343 -1.8915882 1.918184 -0.33550254 0.28489965 2.3841157 -0.04912974 -2.2775712 1.9910449 -1.6729765 -1.2736709 -3.5743852 -1.0872675 -2.134031 -0.074285 -0.4946388 3.4583514 -0.16071305 -0.3648739 2.3331032 -0.16775642 0.3381389 1.5313746 3.80877 -0.78872806 -0.77075684 1.4647318 -0.88334084 -0.9770262 -2.6046114 0.54400843 2.17344 0.76581097 -0.052423578 -0.6655957 1.2358782 -0.07409328 -0.5298183 2.538358 1.1356714 -0.9105553 1.1253221 -0.24434054 -0.05237811 0.8653829 -0.025264256 1.8178418 -0.93056643 -0.43381897 1.1900351 -2.4619157 -0.19951949 2.2942128 0.5187767 -0.4926088 0.7626417 0.865478 0.8475213 -1.5442415 -0.92612696 0.33736545 -0.10354481 0.011396721 0.8140096 -1.6170771 -0.6993117 4.239648 0.5726982 0.099043064 -2.306716 -1.1194475 -0.3899179 1.3022665 1.3319439 -1.9476974 1.5021589 -0.9071436 4.533895 -2.0142586 0.3677913 -0.60803884 -0.68434644 -0.089635566 -1.550814 0.7973099 -1.0487895 -0.21654102 -0.33751768 0.24814327 1.2239345 -1.6876374 -2.6112144 -0.49009705 2.0690625 1.5256226 -1.2569677 -0.17022888 -0.36928853 1.9898573 -1.3844411 0.6702231 1.4825232 -0.033239424 4.0577297 -2.4159093 -1.184873 0.14278165 1.9363054 2.0844626 0.7337799 1.2895367 -2.356595 -0.27375323 1.5396538 -3.3742926 2.9844408 1.4239713 -1.1718012 1.7201972 0.058578506 0.6539745 -3.1768134 2.8837583 3.0254114 0.81935316 2.3943079 0.8092367 2.2550657 1.9861819 -0.5447677 0.33681783 0.97540903 1.6095722 1.6371685 -1.2215706 -2.0047739 4.556004 -2.0261624 0.67457426 0.2180245 0.38232172 -0.64980006 0.50787055 -0.21347666 0.41990203 2.3774455 1.7390841 3.050987 -0.7901315 -2.607245 -0.6860654 -2.4883575 -1.7507684 -0.5940886 -1.0893325 4.385566 1.7411941 -0.76415944 -0.3175525 -0.32528248 1.3431692 1.4516244 -1.356322 -1.4692737 -0.38733315 0.31581366 2.0168688 -1.445907 -0.28546718 -0.91184413 0.5546896 -2.3332949 0.5649125 1.2003728 0.09786229 2.1033454 -1.4926816 0.29874715 0.6198257 1.9556798 1.3389758 0.9238867 0.7316109 -0.75413036 1.3046927 0.3354849 -0.20863259 0.7262589 1.1969515 0.8006544 0.22967826 1.0493914 3.257751 1.3715385 0.57144433 0.08736248 0.03302142 -0.85820705 2.1222706 0.3249852 -1.4019108 -1.0065933 -1.5209641 -0.13452417 0.65226924 0.542907 -2.2783585 -0.8006768 -0.3879221 1.4106191 -1.2479978 -0.9991851 0.07771401 -0.25541618 -1.4084425 -1.686055 -0.19779839 -0.46867526 0.59157395 -1.5157496 -1.1591631 1.424261 1.2921349 -0.07852609 0.64271384 0.99487257 1.3185188 -1.6976522 -1.1729717 -0.8337057 -2.1813834 -1.7534077 0.35062027 0.3742527 0.41121918 1.0587512 0.42030287 -1.5923553 -0.5336208 1.8910328 0.80184543 0.8894446 0.68253535 0.21676113 1.3204045 1.4528732 -3.268677 -1.6419759 -1.054866 -2.1857073 -0.16847879 -0.40997595 0.041103687 -0.9248134 -1.7196728 -0.22324654 -0.58473134 2.1391177 1.401211 -0.1294279 -0.28407332 -0.359522 -0.054956526 3.6441278 0.7074705 -0.5136957 -1.8122528 -1.3252712 0.048349887 -1.908072 -1.5034446 -0.5648016 0.7073547 1.0667073 -2.875001 -2.2194095 -1.8183361 2.461747 1.0745319 0.5971911 -0.73633903 3.313229 -0.42212757 0.9830521 -3.8621469 -0.07048939 -1.1819409 -0.4550079 2.1445918	Tetrahydrofurfuryl alcohol is a primary alcohol that is methanol in which one of the hydrogens of the methyl group has been replaced by a tetrahydrofuran-2-yl group. It has a role as a protic solvent. It is a primary alcohol and a member of oxolanes.
44229231	-2.0245628 2.8937588 -0.5782871 -1.7604095 -0.06136569 -6.2305036 -7.204324 -1.5594516 -1.5883716 1.7954066 9.003685 -8.35867 2.1245162 13.941114 7.6675925 2.312731 5.9023275 1.7019913 -8.671569 6.7528973 -2.8847024 -2.2401907 -0.4335591 -8.025839 0.6069096 0.39270163 -2.026577 12.04331 -3.020165 -0.543154 2.7928865 -2.223571 4.0708494 4.307927 1.1017334 1.822311 0.55197275 3.1754768 0.28800392 -3.4380662 -2.56887 1.0002152 1.022723 -6.991659 4.634681 -7.6833715 7.827956 -6.3702126 3.118169 6.2875705 5.7790112 -3.4819818 4.138276 3.1910505 -0.656961 2.669561 -5.5472875 -1.2632825 -3.391737 -0.8785684 -5.1326604 -2.41866 -5.408877 6.3544855 2.2255027 -4.158175 -0.3239365 -0.5543337 0.0853385 3.7725253 1.459195 0.03640212 -0.74233294 0.88846684 -0.62341356 -4.192431 -7.996485 11.693133 8.883825 7.480736 1.2448287 -3.3260179 -0.9094039 1.4217535 1.1139834 -3.7036586 -1.3552277 -6.016965 13.969236 -3.8681622 -0.7551001 -5.2091856 -0.43969566 -0.3032086 2.108687 2.9733052 0.82424873 1.6594791 -3.288352 -0.59996057 1.3285538 -9.0857725 -8.782669 -2.7213743 4.6522355 4.110005 -1.0689998 -8.31982 2.1332247 2.5572107 -4.398461 -2.7337158 -3.6116543 -0.7914853 9.064216 -4.790336 1.4338781 -0.27077448 2.9737544 5.271128 4.2351737 1.5213771 -4.2091985 -0.42995372 10.1657715 -11.084908 7.39092 5.0220294 -3.6274474 3.8156927 2.4620228 0.9605339 -9.539769 0.46523136 9.271885 6.783328 -0.108977124 -1.4406989 4.2108235 7.2617073 -6.828105 -0.38224903 -1.2200392 2.764695 7.3751116 -7.683809 -2.0361342 -0.0018687546 -6.2283506 4.2759714 5.285974 -3.1822762 -13.5705805 2.2269266 -2.386843 3.5588815 5.952419 0.21963246 2.0069914 -6.6250796 -4.755825 1.0512533 -3.6800306 -3.069972 6.9859896 -3.2364724 8.900808 5.7003202 -2.2648654 -3.4906049 0.28115907 2.6588354 5.1794286 -1.2882687 1.6435577 -2.3207233 1.854048 4.377166 -6.9927883 1.999641 3.9402103 0.40788352 -7.5810614 -4.6813993 5.8749776 -3.8996077 -5.8534813 3.7149422 -0.7145691 3.5453641 4.0232477 -1.2929738 2.3481812 -0.41749525 -5.7599053 -0.25843906 3.4847941 -3.1112194 1.1994519 -0.07560205 4.8339567 -6.5397873 4.8117375 2.769022 0.55376345 0.27197137 -2.3975937 0.0054621696 2.4572458 4.4924703 -3.5170593 4.6758184 0.9854118 -2.6332874 4.496799 0.879628 -1.4198775 2.871196 -0.71577597 -2.5090764 6.8870287 -9.177345 -5.4383307 -0.9128906 -6.4507723 -3.8842764 6.9019423 -2.859955 0.80541956 -4.207526 4.32395 8.506357 2.5947573 -3.1541932 -1.3730453 2.1940317 -2.3739173 2.1001847 -1.282095 -1.2634887 0.44612688 -5.974742 -3.2656689 0.37425882 -1.1713432 -2.232317 3.4894235 0.6936292 -2.8800106 1.2902954 0.12531412 7.1391473 5.641607 0.36081022 -3.5872881 -0.6380517 2.128047 -7.873434 1.6800616 -4.6983967 -2.7549527 -3.9848132 -6.159705 1.9550006 -9.10503 -1.1379172 -2.4357116 0.83471036 2.2414632 5.831127 2.5121827 -6.109226 -0.71944773 11.8349695 10.213869 -6.5408883 3.6151793 5.7947187 0.47118753 -2.473621 -12.325572 -7.987443 -9.808908 6.1959705 7.7516074 -6.168778 4.7296314 -0.9585555 7.4136415 0.50173575 0.70326304 1.410651 9.552424 -1.9129103 2.4347587 -4.9825606 1.2545857 -4.24491 1.9014059 5.494273	(R)-reticulinium(1+) is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-reticuline.
71768130	-12.347553 14.775808 -13.059852 -2.3518627 0.81409997 -25.632093 -10.873927 3.0572374 -3.7194238 1.8896044 8.830242 -24.905655 -0.7667999 16.32972 7.208927 2.2486796 5.982497 3.217316 -32.71401 10.9608135 -17.930557 -20.934616 -2.9144683 -19.75028 -1.4080417 11.135017 -0.42629266 22.469643 -6.153346 -11.923057 -2.6307142 -13.633489 17.309895 22.241838 7.371385 12.601979 -4.668744 1.9494779 -4.019686 0.8893784 -7.894107 1.7917559 -3.7342856 -15.729971 -6.168229 -12.826839 17.361101 -1.465094 2.4783363 20.472504 14.060521 -3.4304245 17.13416 12.5335655 6.184718 5.4706845 -14.985509 -5.7785106 -11.852274 -6.047515 -3.7821627 -1.4855891 -1.2862157 10.009893 -7.913822 -2.1749587 14.9997015 18.922977 -5.663519 4.468012 7.085376 13.0653105 -10.275967 -8.652614 -2.226306 -17.122208 -24.665937 25.178814 27.90849 23.695198 6.6661973 -18.02917 -0.19354609 9.181389 3.264253 -5.575886 3.632779 -4.2720404 29.198534 -8.674572 -5.9616485 -17.225597 -2.3304996 6.221511 -6.786747 15.270232 4.693442 4.6459293 -17.305302 -3.775031 5.243443 -20.69514 -30.301039 -6.3603296 26.921553 -1.1450962 -2.6002853 -9.211028 3.8781605 13.732119 -14.171373 -15.334004 -14.056984 -5.4496074 26.34321 -12.276255 11.865461 -2.961795 9.250414 22.814861 14.651222 -6.257667 -23.763176 -7.6485276 27.171158 -27.362413 31.267254 17.323666 -6.705175 14.458478 16.269148 -6.2987604 -27.708467 13.314847 35.36254 16.39705 3.4660282 -9.427493 20.425352 21.728617 -5.8224335 -10.900257 -1.2131456 18.150274 32.23185 -19.985716 -7.9448857 13.130495 -25.61955 0.12004437 19.775843 -6.686841 -48.642345 4.12863 -3.1243753 -1.8940359 33.975555 1.9534539 2.282998 -26.241312 -11.895881 4.8672476 -19.548605 -12.662229 17.059801 -14.165834 39.71607 17.94324 -18.283667 -21.52773 -11.557336 11.759994 23.885344 -10.505275 3.8575401 -14.130766 13.398144 15.653812 -11.140484 6.799124 6.305475 -3.3787355 -25.033424 -16.653477 15.48514 -12.603197 -14.808267 11.051177 10.597597 2.9706514 23.688532 7.5873647 5.5130134 0.45654958 -20.492802 0.49346387 16.721739 -4.5568247 -4.6390357 -3.6371465 3.288429 -30.632643 13.657712 20.830158 1.0867566 1.6603501 -0.46479502 -8.88858 13.50835 6.6554365 2.198898 16.88623 7.1472793 -7.5525465 16.843317 7.5378504 -3.3644814 5.784332 -5.350502 -7.531496 17.432236 -32.36145 -18.611094 -3.0210183 -25.912003 -12.633287 10.949399 -15.763413 -1.4173523 -8.070882 10.291949 24.252089 8.717364 -4.0695934 -4.919011 -1.6474326 4.4431314 0.50124466 0.86994445 -4.929578 2.7538626 -17.362448 -15.491655 4.9797125 1.6477118 -12.971631 9.473299 0.85646087 -8.078707 0.381732 20.198189 23.053051 -2.2898548 10.587139 -13.946489 5.5696516 17.596714 -18.330572 -0.2989713 -14.762064 -2.4763045 -18.573929 -19.124363 6.729119 -22.98743 0.17764148 1.2050397 7.05261 10.141436 11.121449 7.850636 -12.6973915 0.23469761 29.207415 28.396477 -13.565482 13.426307 14.6046 -1.778716 -6.7528048 -34.87458 -19.59815 -14.554704 20.579071 24.418121 -18.632498 -0.44382882 1.2277184 27.349277 0.17314622 5.108095 -5.4417744 25.773684 -11.863685 7.1131306 -18.316992 13.547529 -4.8523192 5.243018 12.768627	Vancomycin aglycone zwitterion is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of vancomycin aglycone. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone.
9796181	1.5354221 6.557661 -3.4638534 -0.037086572 2.399322 -5.2967944 -7.7792077 2.7948613 -0.69691414 1.6118649 3.2055526 -5.0321393 -0.64954853 10.24751 -0.5629895 0.48386174 6.1600256 1.1828656 -8.685361 7.4926825 -6.3931513 -1.8840735 -4.0362105 -5.288737 -1.7329522 0.24018049 0.083340436 5.7261095 -0.3549559 -1.0316247 0.23832881 0.471909 3.1912987 4.8361583 1.963123 1.1943324 5.086683 2.712682 -2.480147 -3.052678 -2.1647863 0.51279795 2.2038105 -2.860626 -2.5361154 -2.390302 4.4381204 -3.0883467 0.6898869 1.8804835 3.0951734 -0.45530587 2.9395812 2.1129007 -3.7558632 -0.69940364 -0.65412784 -4.9530067 -3.860862 -2.0616271 -0.9629277 0.044725105 0.43963513 2.7252014 -0.47075912 0.07425073 -1.1781175 1.4992857 -0.108146764 1.592858 -0.35484356 3.1149707 -0.41955322 -2.1413972 -0.89141613 -1.9550651 -1.8058093 5.8243766 9.301253 5.417418 2.414265 -2.582191 -0.18041436 3.4774852 0.008789174 -3.6445475 3.3820276 -0.8871637 9.987238 -4.733723 -3.2297463 -4.4109774 -2.0091777 -1.3737324 -1.8146724 3.1028929 -1.1430912 -2.1330411 -4.316508 1.5487375 0.16630782 -4.964659 -5.406327 -1.3508228 3.9760077 2.3203864 1.8037605 -1.4930624 -2.527604 4.8232737 -2.3598917 -2.0779085 0.8363942 -1.6160433 5.947973 -7.0813932 1.2210455 1.5547738 2.681259 6.299443 4.5924335 -2.0149758 -6.5580287 -0.5530189 5.582154 -5.3305426 8.520487 4.636878 -0.31411678 5.2961864 7.5445547 -1.1911907 -9.6022 3.1564007 11.338963 2.5669158 1.9826856 -2.094684 2.9823337 7.723153 -2.3473413 0.19005916 2.3858628 5.1636477 4.927111 -4.292404 -4.4718165 5.0756373 -6.113286 3.7927766 3.992033 -1.4283427 -8.418961 0.59366375 -2.118227 -2.1368854 8.115757 1.8053658 1.147123 -5.744327 -2.6552944 -1.3413954 -6.1799035 -2.6270301 0.46755943 -7.346538 8.189525 0.40971166 -0.8452201 -1.5302802 -3.44862 -3.1174595 8.073303 -3.2915313 4.292811 -2.649721 1.3295435 1.7962232 -1.8132937 3.0552433 7.0321245 0.4955591 -2.229037 -2.791441 8.114958 -2.4580407 -3.3928523 0.9659625 0.90765834 1.9478444 9.8502655 0.32018465 -0.77997893 -3.0254912 -4.759746 0.41571304 2.0192566 -1.6461673 -1.4006264 0.8654437 5.7413836 -5.4645567 3.3808496 0.42556643 1.0457704 3.9785697 -0.7046626 -2.4427283 3.913057 3.9393275 -1.8896004 6.446215 2.2320817 1.6804019 7.187733 2.2506163 -0.6268537 0.9421046 -5.81112 -2.1592867 4.35937 -7.605049 -4.9623766 -2.3558183 -6.3487597 -2.502968 1.6160846 -4.643209 2.2203927 -3.3877435 1.1383696 5.560612 3.2187989 -0.9021277 -1.2983655 2.1416678 0.16613388 3.955189 2.1809335 -0.5531439 2.0244954 -7.653466 -5.706552 3.111591 -0.26298907 -2.1612399 4.6497927 3.7561805 -2.8768601 0.87765443 3.3346047 5.6916656 5.8775105 0.5420469 -5.5384955 0.55749106 4.1898446 -8.811308 2.629752 -4.2786326 -2.6678262 -0.5896019 -4.135916 2.42126 -9.185111 -2.7223194 0.8005283 -0.093347564 1.7064469 3.0497432 2.9428782 -0.15650243 1.2338814 7.5692186 9.87787 -4.5694532 3.3717644 1.0013862 -2.6293418 -3.4481285 -6.202592 -5.7838902 -6.04906 3.1290092 2.7609603 -5.7584777 -0.9104376 -1.8921214 3.2195137 -0.53454465 1.419392 -0.50669265 8.582411 -3.0594757 1.7842776 -6.990049 1.1030457 0.60382235 1.4356823 3.9557414	Nepicastat is a member of the class of 1,3-dihydroimidazole-2-thiones that is 1,3-dihydro-2H-imidazole-2-thione in which one of the nitrogens is substituted by a 5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl group while the carbon adjacent to it is substituted by an aminomethyl group (the S enantiomer). It is a potent and selective inhibitor of both bovine and human dopamine beta-hydroxylase, an enzyme that catalyzes the conversion of dopamine to norepinephrine. It has a role as an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. It is a member of tetralins, an organofluorine compound, a primary amino compound and a member of 1,3-dihydroimidazole-2-thiones.
56951727	3.8099327 10.343166 6.1514 -14.910641 5.8534594 -17.258247 -4.481277 11.171327 -6.1090975 7.07852 9.724879 -19.006819 -2.3927665 -4.3949313 -2.117967 -8.793956 -2.9381044 6.942328 -26.48345 2.3663158 -14.154588 -13.841854 -3.9319477 -28.171486 -8.113273 17.561699 2.3129323 15.927862 -10.609589 -12.811387 3.6726007 -10.254295 -0.28414017 15.029507 19.009974 11.732435 -13.132747 31.451588 -4.397971 14.800191 -10.063093 -18.224976 -1.8674085 -2.9424767 -20.167833 -0.74350643 -6.196395 9.91608 -1.4834578 22.422764 16.051508 6.765092 15.025736 10.49518 15.982536 -13.869656 3.2971237 1.6559323 0.54273194 -6.532766 -2.8380153 -24.698458 4.406128 26.197792 10.553514 0.628842 -0.49993414 -1.4342933 3.992347 -6.7236485 -1.2799712 -2.4063609 -11.583217 14.00745 -4.323543 -1.5851545 -7.176583 15.169471 0.6407691 3.3314993 -17.623405 -7.2701945 -0.5229799 14.913655 6.83429 -2.0454617 12.039388 7.6068783 26.640945 -12.539735 5.2441316 12.399878 10.224313 -1.762113 2.6424537 -3.4116058 5.582263 1.6568755 10.031928 15.214004 14.217457 10.429264 -14.798056 -1.3869805 -12.283657 11.456847 2.965509 6.1073446 7.4776587 19.426243 -12.309476 13.694638 -12.861019 -4.343139 9.646743 -7.1194286 -5.1479874 9.78993 16.249128 21.853004 26.229366 10.005897 -20.579388 -2.6095805 9.326595 -34.861084 19.022467 24.008385 -2.1262755 14.608184 22.1701 -11.445964 -11.378613 14.6539955 21.522253 -3.9486542 11.124474 4.269367 31.871922 1.8929888 -17.061161 2.4670005 3.850196 11.39288 30.822908 -31.497284 -13.528998 27.480034 -21.071629 4.0078006 11.256313 1.2400467 -15.55726 8.0218115 -11.746381 9.933859 18.926062 24.07827 36.00684 -2.7437236 -25.69439 4.159563 -15.075605 -15.639415 17.805979 2.5349662 23.385408 20.106522 -11.8912945 14.917699 10.9053955 22.073029 -0.123148866 -0.8450768 -6.540125 -1.2344121 32.19655 15.837482 -27.49488 -28.457434 -1.9998479 3.6933577 -13.184391 4.227829 15.473171 7.9089656 -1.20613 -2.6167545 12.314485 18.221632 7.6497197 26.48038 -6.6145077 0.94982827 -1.1382887 5.9553494 0.74643445 15.0741825 11.49615 3.2196481 -12.9598 -2.4638908 9.254477 12.150469 5.471917 -17.206337 -0.30529746 1.6489803 -0.68069 4.2924953 -6.6880207 -3.5368505 7.286059 -19.46309 -2.4541678 2.9682512 -16.324133 -2.467922 18.820107 -10.817378 -7.6662407 10.378759 -9.523022 12.531423 -36.631165 0.070073515 -13.986849 1.1474994 -11.97877 17.51449 -1.0235322 3.7751055 -11.076582 -7.643211 0.6225499 0.6661273 26.449526 2.2924013 -13.734783 1.2210137 -2.9806411 -8.613955 6.5722423 -5.9602866 11.9788685 8.718914 5.6212044 -9.3017235 -8.643674 14.402161 12.796128 -0.63756454 -4.5328765 7.502309 5.6697283 -2.921225 11.60308 -21.110357 -16.888742 -6.9132776 0.3339172 -13.635489 0.1600773 -8.575777 12.217421 -2.8900166 4.293639 -11.625086 19.536821 -7.405972 -10.435454 -7.4766207 1.7906631 4.555802 8.297834 27.839087 -9.338903 -11.443813 17.523186 -5.48711 -9.292593 -4.0985436 -4.7454114 -4.974043 22.529034 4.761418 0.16466829 -1.9679395 17.935375 12.6766815 18.488998 2.7383509 19.788786 -1.0711975 8.7152405 -20.776628 10.421691 -2.4331188 12.371931 12.174908	D-glucosyl-N-tetracosanoylsphinganine is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
440743	-1.3075557 2.821051 -1.5594085 -2.697684 2.0764902 -5.4358945 -2.952477 4.4204803 -3.0001442 2.139732 4.246132 -4.3782134 0.65607536 2.234763 1.2327234 -1.3916998 2.9230428 0.15856817 -7.36004 2.3982391 -3.3148234 -4.8414965 -1.0782688 -5.103789 0.9762172 0.18420625 1.2187322 4.3184834 -1.769501 -3.5314312 -0.6415588 -2.8590443 1.982167 3.3194597 1.5126069 4.455364 0.8798071 3.1040783 0.26969936 2.4136508 -1.979537 -0.70946836 0.27284518 -2.0868654 -2.9999008 0.4661933 3.2911136 -0.111132756 -1.1709323 4.5715094 3.5783362 0.86357343 2.6045372 2.2047462 -0.58613414 -0.15099013 -1.7905427 -2.441432 -2.022192 -1.2248793 -1.2400994 -0.041252196 2.1190932 0.8922724 -2.4690647 2.068904 1.6521187 2.2466173 -0.23814133 1.1699435 2.180238 2.4823604 -2.948113 1.0889282 -3.0340369 -1.0643517 -4.3214107 3.488725 4.544579 5.6864834 -1.8499494 -3.3441243 -0.3197393 2.2763197 0.8936205 -2.1900318 -1.0564992 -0.44209307 4.928909 -0.9790375 -1.6351517 -1.0210437 -0.6615855 2.436183 -0.97818387 -0.17674914 1.0593021 -0.95877934 -3.4459958 0.7279643 0.46807247 -1.1863447 -3.8581038 -1.9224646 1.9017758 -0.70672965 -0.49328738 -2.739743 1.8132766 0.7260097 -3.9547555 -2.399941 -3.7695289 -0.35273054 2.805358 -2.7141862 2.2710538 1.574884 0.7194528 4.611793 2.6349318 -0.5484726 -3.3001835 -1.7998304 3.3984852 -4.5637064 5.1104555 3.9617527 -1.2175258 1.2195762 4.4158554 -0.13480264 -4.4893146 3.1154554 3.730963 1.0608315 -1.9219425 -3.2611 5.1192183 4.556641 -0.38525552 -1.4480182 -0.6961597 3.8935459 5.978931 -5.5801034 -2.2620158 3.911687 -5.5668364 0.558917 5.2818875 -1.0175894 -6.34445 1.1051947 -1.4214928 0.7211317 5.2818947 0.5374088 2.0408502 -4.6291733 -4.0347085 -0.0025963364 -2.544063 -1.8874931 4.5801587 -2.483809 5.951336 3.4766755 -3.2598825 -3.1678152 -0.52036995 1.2219145 4.3832674 -1.078404 1.5269008 -1.999804 4.379179 1.2138425 -4.044009 -2.1938677 4.448599 -1.8528144 -3.974595 -1.0586301 3.3953555 0.18192753 -3.28648 0.35259765 -0.28333548 1.227104 5.013843 1.0152888 0.5235676 -0.6680632 -4.6437883 0.23785442 2.1271312 0.8591071 0.19338076 -0.7867124 -2.4174347 -5.7321763 2.2644336 2.940418 -0.41944826 -0.09301627 0.13068737 0.45791912 3.715025 1.8482553 -1.2435179 3.6158373 1.347522 -1.0484949 2.3592408 -0.12877665 -1.791759 -0.519293 0.14220947 -2.2020383 0.6699472 -0.494193 -4.883928 0.46428365 -5.5673323 0.9249751 1.3138027 -0.60265595 -1.3743083 -1.1576059 0.31976607 4.627601 -1.7721839 -1.2877055 -1.0691074 1.2621372 0.85728914 -0.8923341 0.37405273 -0.6925626 -0.20485283 -1.1128149 -0.9253475 0.3710901 1.5335853 -1.693365 0.8771166 0.67191726 -2.3605528 2.774348 3.1284692 3.2384632 1.673228 0.8328533 -2.6538565 -1.5471652 3.357512 -4.4432592 1.3729273 -2.8699045 0.57388663 -3.9967933 -2.5443907 -0.38809103 -2.193764 -0.48396873 2.1853347 1.7439489 2.815085 1.9867344 0.5750155 -0.50990796 2.0432568 4.554328 4.3220134 -1.059429 1.9434367 1.9081275 0.91878325 0.6456569 -5.1049056 -3.5831363 -2.0303986 2.3460364 4.379085 -2.5130866 2.4090812 -0.1267479 3.2670813 0.015375182 3.2096388 -0.5968483 3.4064753 -1.3507974 0.51113605 -3.4841974 1.6836064 0.23339826 0.67941093 2.9242966	Formyl-5-hydroxykynurenamine is a hydroxykynurenamine that is 5-hydroxykynurenamine with the hydrogen on the aryl amine replaced by a formyl group. It has a role as a metabolite and a mouse metabolite. It derives from a 5-hydroxykynurenamine.
121596224	7.1888256 3.665938 -1.2507386 -1.90502 -2.2129567 -10.402813 -6.422976 0.952962 3.923296 9.397638 11.011426 -6.161031 -4.4424095 10.801712 5.1042113 -2.6966128 8.508186 -2.8992307 -12.00334 9.671286 -10.8721075 -8.52276 -8.619525 -2.2203643 -9.798825 -0.32877207 0.6470035 16.195545 -5.1177406 -3.4909523 -0.94437385 2.2562156 -3.1210382 8.316426 11.051469 -0.12587872 -3.150478 6.515789 -5.235197 -3.221243 -6.145719 3.0934846 13.3686075 3.9587617 -2.059533 -2.2168496 7.206019 -4.6891813 -5.330214 8.532687 6.5259857 -3.8382213 9.134055 0.64166147 0.8235338 8.953478 -3.9996798 7.6544275 -5.1956587 -0.8859782 8.130382 -6.2009425 -4.3018928 9.308301 -7.5355735 -1.5446306 2.5266044 3.6847425 5.4826627 -3.723285 -4.89289 -0.0726392 -2.4349124 -0.760244 2.1743894 -8.034612 -6.9070396 13.232442 7.1678476 8.093769 -2.2675893 -3.9053857 -1.839556 7.565405 1.5103704 -8.010723 0.8778438 -1.6624728 13.086743 -3.6621518 5.798004 -1.5221822 -8.023426 4.154483 -3.171327 4.54415 4.3719606 -2.2642052 -4.142761 0.1440992 -3.44961 -7.1348577 -10.736544 2.959793 6.9169283 4.4149494 -9.412336 -12.967434 -4.875995 8.002211 -15.707923 3.8090909 8.987937 -1.0118737 9.122397 -4.568934 0.3571104 0.09272365 4.381911 11.6954775 6.7414904 2.809853 -6.9590507 -8.196791 9.835946 -11.699556 12.471941 1.4933983 -3.6057425 8.31971 3.5205982 -0.5251418 -7.603181 5.5061774 5.9287667 2.5148535 12.306392 0.9697524 6.884373 8.290046 -8.646658 0.87128836 0.6410295 2.2519522 5.673288 -1.5565697 -7.3123903 9.592422 -3.5078866 -0.45086423 -0.36054683 -2.7332816 0.08316735 -3.5197043 6.05888 0.43600607 5.4266148 2.7087007 6.8277597 -1.7361175 -8.6811495 1.4507805 -9.926605 1.05322 -11.07017 -4.6720734 10.949145 0.7274474 -8.102364 -2.9481525 4.3240333 4.5947375 3.4424427 0.69236183 -3.3501592 -0.6929247 3.0224621 12.0188055 -0.7806068 2.166276 -3.4827843 13.157532 -7.405128 0.71057296 4.873113 1.9150004 0.6014623 -1.1249776 4.030392 3.513645 9.22276 9.683565 6.4814262 -3.094142 1.0280421 -0.7637839 8.011237 0.5736502 0.7913944 3.2698824 1.4404275 -3.9182403 10.181109 10.084834 7.3755484 8.793726 1.8292936 2.3522434 2.3614619 11.127742 -3.906609 -3.2421398 -8.922972 -4.8315372 2.0912862 2.8984842 1.9651711 -8.064616 -4.615193 0.613564 2.7969 -6.2375464 -6.337226 1.34455 3.482433 -10.323462 -2.970692 3.0538504 2.1192732 7.8399596 -1.5668955 2.5557606 5.9153624 2.5919402 1.6204813 3.596289 6.5989275 1.6428847 -3.7852569 -7.7904468 -4.2374277 -4.362766 -3.3201222 1.8709176 -6.1842833 0.9023694 3.900795 3.2339864 -3.7073326 -5.7311234 0.29311514 2.6067119 0.50264573 1.4539018 -3.0043898 7.9751377 4.669736 -7.922471 2.1784804 1.3131869 -4.8410215 1.7053185 -1.4905162 0.2567848 -5.4296365 -8.196154 -1.0903156 0.23087992 5.608354 3.419307 -1.769302 -3.3369186 -3.6396601 10.711736 13.092001 -1.5922074 -0.10667671 -6.160282 1.2497877 -8.599563 -9.719962 -6.8201833 -1.7264978 3.7865362 5.386806 -11.998101 -7.301822 -4.152988 13.276062 4.7880435 7.189045 -4.674906 15.304107 -1.0874112 -2.1565557 -11.189344 -0.8829372 -3.3462958 5.1136627 6.0731215	5alpha-androstane-3alpha,17beta-diol disulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3alpha,17beta-diol disulfate It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol disulfate.
146014743	-1.1892526 29.14921 4.289715 -4.2954764 10.655724 -44.259834 -2.5619464 3.3586724 19.910988 15.084129 -1.5330169 -19.959835 -26.882431 13.498468 6.2593555 -14.280572 10.530664 -11.282523 -72.193794 32.21324 -24.22815 -40.670975 -31.255928 -28.901253 -30.71188 22.587013 2.7611184 27.543804 -8.619705 -19.013298 3.0302186 -5.2091084 9.279051 36.59859 53.461357 -1.1214627 -24.704336 46.94793 -8.656165 2.7237284 -34.175255 1.1178442 -5.363797 2.1261654 -23.745531 -2.2961273 -4.087411 17.259474 -6.0994782 57.170094 21.092375 -9.911516 28.77524 3.6366193 35.701664 -3.3725517 -7.795079 18.19885 -12.350212 -15.885096 4.5910873 -22.882092 6.9117436 29.04426 -9.394877 -4.6254644 12.404278 9.384713 -0.9469929 -15.06837 2.716479 24.184975 -31.351349 11.808781 -1.9105189 -16.942783 -45.381004 39.677822 0.94384986 12.428806 -30.847488 -25.34728 -12.907699 11.158148 14.915765 -6.49825 22.706305 16.42079 46.96694 -17.686325 -6.037631 3.3881524 -0.06963007 9.742964 -13.522019 -15.060965 19.942879 -3.9102733 6.5975165 3.6621208 34.882 2.4553814 -37.403652 -4.6943665 21.645323 11.714905 7.7997847 -3.9736478 3.5636783 36.403294 -30.396355 16.940235 -7.9615173 -1.8284758 48.071243 -24.426426 -7.875594 8.937617 23.04543 37.22829 36.603096 5.048256 -50.78287 -7.945742 21.990038 -76.508644 65.04029 25.032133 -29.548111 34.02531 25.163094 -10.261418 -32.300198 55.61732 68.56708 12.287007 16.922506 -3.131644 50.441273 36.084133 -28.32086 2.1616113 11.332037 18.72304 69.06403 -29.76138 -27.347218 64.68369 -45.90916 12.504768 31.718168 16.144081 -17.583803 7.0595126 -15.810107 24.623667 62.22261 40.128326 63.367508 -19.201536 -55.71441 -4.109313 -38.48792 -5.701531 29.142792 -12.300417 79.95162 27.253298 -31.896141 7.274207 24.851074 32.753998 23.733276 -17.696358 -7.9349985 -5.9424763 48.612118 36.314106 -20.47566 -23.509771 -26.601238 7.5381393 -30.099792 -8.623692 16.31345 -1.9143038 12.046902 -20.277464 19.743746 1.1783727 23.692009 29.66841 2.8367677 19.03291 -6.6504493 19.472996 1.272958 10.804195 8.247189 6.8484473 -13.399451 -13.344018 22.09735 41.96446 20.921587 -9.984175 -12.335116 3.098907 -9.405581 24.629395 -2.3166847 -10.156968 -14.29373 -24.224602 -8.070744 27.60864 -11.365028 3.010719 14.742936 -14.005999 -2.1735387 -2.6471813 -5.381789 27.492054 -36.78532 -30.250954 -32.697567 0.29500926 6.820938 14.520908 -2.6478317 11.336568 1.0636418 -3.1128988 -5.5744615 9.383701 46.20807 0.60745704 -33.675095 -11.445224 3.9398212 -8.935688 2.008726 -8.081992 22.705465 2.1827025 10.892419 -22.158957 -5.5610747 4.4090586 18.117443 7.92158 -11.31039 17.796953 12.897965 23.11933 10.852726 -56.686264 -16.302979 0.18717347 -16.404776 -25.267084 1.2861868 -11.996696 24.111036 -18.741259 20.975578 16.765291 28.68907 -9.875732 -6.537507 3.7360568 11.754686 -2.8115933 48.916584 43.63965 -5.8046393 -32.258 18.0012 13.500219 3.1933095 -20.009338 -1.7332134 -5.866144 38.260456 -25.619719 -13.120522 -7.2494555 37.926895 9.315198 15.401132 -18.338408 52.02852 -0.7899671 25.8822 -46.17272 0.68000746 -4.2017794 21.146276 16.44548	N-(3-{[alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-(1->4)-alpha-D-GalN-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a hexasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a hexasaccharide derivative and a member of biotins.
145944416	-2.5581563 4.5511646 -3.8141174 -3.0380726 -2.5174067 -7.220867 -8.441259 3.0393934 2.216579 1.556989 11.511664 -13.069506 0.085250944 20.402288 8.374357 -3.0771964 9.440634 -0.9434279 -18.966442 7.061675 -3.19563 -7.95397 2.1510847 -5.1238804 0.03596209 -0.46314168 -1.9344091 13.233542 -3.0366275 -5.5288076 0.66322964 -1.348624 6.525591 7.1573105 1.9273491 7.559049 0.03419011 4.257937 1.2619379 -2.946303 1.1102886 2.6978014 -1.9579484 -12.635931 5.0052 -3.860848 11.217278 -6.833144 4.814255 7.964691 8.009645 -3.3040676 4.3839955 7.511869 -0.6406142 2.1206858 -7.317476 -8.479907 -4.920872 -2.373696 -3.9911041 -3.0151243 -4.027129 1.5170946 -1.1206357 -2.4950588 3.075213 6.417442 1.0267231 4.489766 4.8930416 -3.6857862 -0.95835567 -0.6593393 -4.1406345 -4.7258782 -9.445192 15.068745 13.160559 11.513717 -0.23103902 -7.2390876 1.8343608 0.34912562 1.30436 -1.2431282 -2.7875762 -3.7704985 12.731922 -5.916798 -4.215351 -4.878837 0.26858044 -1.5076382 3.479738 4.1495137 3.6486797 2.529842 -2.9021916 0.5826665 -2.3415306 -13.166298 -9.677681 -2.3742332 5.408368 2.57432 1.4125929 -8.23513 5.113888 -0.9636456 -6.754979 -0.2935874 -3.7816286 -0.917503 10.521369 -3.9527843 0.90367246 -3.0176878 4.4059815 8.157933 8.810021 0.9428834 -5.9998856 -4.95719 9.224128 -11.061043 8.039485 5.7186956 -6.8789563 4.61136 4.060512 2.4797535 -11.851186 2.2013483 14.376887 8.137366 -0.23624434 -2.916785 5.8331685 14.623223 -5.029998 -4.7389517 -7.0007195 6.2078 13.368423 -8.960993 -1.9203229 2.0751195 -7.992562 -0.5664586 8.670651 -2.7010162 -20.960892 3.776668 -4.038249 3.738527 8.2678385 2.1284962 -1.1944149 -9.869855 -4.9990816 1.4154999 -3.2889013 -4.920667 13.561672 -6.103622 11.065471 8.495939 -4.691361 -4.6790504 0.8808642 4.2199364 8.217107 -3.9256606 2.0430007 -2.4253175 6.892504 4.015168 -2.27216 4.196434 5.6404233 -1.325032 -9.410839 -4.7745595 2.5711222 -2.921399 -9.131959 7.2549114 2.3210135 2.838565 2.689444 -1.3188286 0.44759732 0.9719024 -8.122831 -2.2178762 2.3053527 -6.011447 -2.402993 -2.0813222 1.6118803 -7.4316134 1.8880547 4.717417 -1.907368 0.77829355 -2.2739344 -3.9524229 6.4405375 3.150445 -4.138035 8.589358 -0.13134229 -0.19881766 4.004442 0.16436237 0.11017346 9.797743 -1.797085 -3.3880649 2.7836666 -10.86462 -7.6795874 -1.8623521 -7.517819 -3.7817807 11.885855 -5.412165 3.06674 -9.6530075 7.621424 14.469571 3.7799942 -3.525981 -5.234928 -1.567351 -3.1377823 1.7688522 0.9842618 -3.9204137 2.2341552 -9.034406 -8.042667 -0.46703565 2.2515028 -2.449692 6.024153 1.4884531 -4.2312427 1.1160128 0.54202944 7.138489 8.460826 -0.34623542 -5.542172 -1.9092546 2.77208 -5.951859 2.5221534 -10.245327 1.0661794 -6.6035256 -6.095224 8.386384 -9.590808 1.9360889 -3.160746 -0.79160607 -1.2025301 6.915381 5.930439 -5.467145 0.5567988 12.662188 13.315274 -3.7436612 7.6225543 6.9461446 4.5592103 -2.4775004 -14.803892 -8.42157 -9.606471 10.141638 8.7484665 -7.38061 3.8261347 0.59102005 10.757934 2.575933 -0.22855744 1.6757493 11.175856 -6.13361 3.079763 -5.786981 0.6583708 -0.6782069 1.7338057 7.158849	Orlandin(1-) is a phenolate anion resulting from the deprotonation of the 7-hydroxy group orlandin. It is the major microspecies at pH 7.3. It is a conjugate base of an orlandin.
91849295	-1.6716323 9.032032 5.120335 -1.7225565 0.5876517 -18.580929 0.5897839 -0.23900682 10.085654 3.6202152 0.3939392 -5.656376 -9.593361 6.602284 4.238931 -2.0114245 4.319718 -6.782028 -23.315224 10.620463 -6.110743 -13.07001 -9.455017 -5.854972 -9.070451 2.360938 1.8949431 5.304481 0.9263955 -5.6351647 2.2393115 -2.2606766 1.2290616 8.135841 16.394476 1.3458519 -4.5656385 10.283845 1.0918832 -0.07072156 -10.603444 1.6838264 -2.3982306 0.44177175 -3.266793 0.81319034 -0.85426784 7.1365495 -0.7543998 19.994638 6.563736 -1.4177626 8.805271 0.14724581 12.914894 0.14831398 -2.2058802 8.548133 -3.2813218 -2.9671226 2.754212 -8.583896 2.226511 6.4450994 -4.156269 -1.215019 4.0648503 2.646849 -1.1636691 -6.3459682 0.46791503 5.336163 -7.2613683 4.4933534 -0.38885415 -5.0571437 -13.635846 11.501688 -1.3258569 2.8044493 -7.7047477 -6.3558984 -3.3596838 2.621016 4.8840055 -1.8194995 9.713059 3.9645214 9.174553 -3.920757 -0.52400625 -1.4182888 -0.58003974 1.022204 -0.18089396 -3.6901097 6.4420285 3.5384262 -0.03914167 -2.2624779 8.986879 -0.05429203 -12.27798 -1.5057158 7.5858293 3.7424705 -1.0213588 3.790119 1.6701717 3.5664475 -6.201617 4.1987844 3.1779253 -3.1532302 13.64456 -8.326993 -5.865056 4.69774 9.423275 7.16639 9.6674385 3.8414059 -12.5211735 -3.1352017 4.7483315 -17.669428 13.525446 8.469351 -11.503416 7.207793 0.565079 3.0740554 -10.012452 13.245575 19.978233 3.9134378 4.630502 -2.245428 14.944321 11.019969 -9.390673 0.13996649 3.7817423 4.1176076 21.525871 -8.308207 -7.280005 15.120096 -11.971598 3.3094304 9.440675 3.5472972 -9.5226965 3.4955041 -1.0178424 6.6171303 16.724924 10.553976 18.520353 -4.186794 -15.980808 0.907483 -6.924643 -1.879054 6.553603 -1.8639177 26.625269 5.5209436 -8.31231 1.8099399 7.2615423 10.642189 7.214117 -4.07023 -3.4103634 1.4545804 12.922316 11.266265 -3.721158 -3.2294254 -9.781784 1.6347816 -10.086311 0.62035894 2.3150654 -3.0048976 4.0614595 -6.757307 3.5432084 -0.30049407 6.247444 6.7284865 1.0085783 5.9266415 0.604341 7.259452 1.9262719 1.7353941 1.8714998 1.6020372 1.1682799 -0.75630915 5.6916137 12.120917 5.6797285 -2.0969002 -3.7806196 -0.044226587 -0.5852163 7.7044206 2.4015741 -2.035436 -7.1200933 -4.4121594 -5.706774 7.2723603 -2.5202453 0.8437408 6.296431 -7.4230347 -2.5525312 -1.1198485 0.63850564 9.576011 -5.94555 -8.868824 -9.184024 3.3482978 3.822354 3.9977448 1.2125859 2.89099 2.6721613 0.81185234 -1.5619044 -0.3656958 11.65152 0.20334095 -13.380934 -5.8908834 -3.0258005 -2.771972 0.06989094 -2.5803366 10.435734 3.1178699 -0.5198623 -6.3106103 -1.7893676 -0.13253355 3.8310263 3.6272867 -5.346685 4.9296703 6.9561114 5.712866 1.0547423 -14.389791 -6.8052726 3.719927 -6.239496 -6.41901 3.5423176 -0.88952225 2.7067144 -4.2252684 7.1899157 3.0697632 8.916671 -2.7713287 0.79124117 1.4218861 -1.0034218 -0.046426583 15.503175 15.749739 -1.1035397 -7.391086 6.804189 5.2299843 1.0847312 -3.0851758 1.0573637 -0.46706116 11.086174 -7.7653236 -5.4378557 -3.505555 11.714541 3.573555 3.9342396 -4.5244355 17.184237 -2.3783965 4.550573 -13.857148 -2.3484745 -3.4831877 7.9849358 4.3854027	1-O-(2-O-alpha-D-galactopyranosyl-alpha-D-glucopyranosyl)-glycerol is a glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. It derives from a 1-O-(alpha-D-glucosyl)glycerol.
92765	0.8956548 5.782996 -1.6360986 -2.085574 -2.8226926 -6.3328094 -11.168547 -0.26301646 -2.5663247 2.8198402 10.166616 -9.484286 -1.6193581 18.6914 5.3446145 1.1999855 10.116182 1.5548106 -10.278546 9.024881 -4.319598 0.48002398 -1.8734604 -6.998886 -1.670035 -0.7139061 -1.9987825 14.171966 -2.9542208 -0.2870707 2.5891066 -0.80879253 5.0442996 6.176793 2.6224523 1.2986209 0.7646286 3.113228 -0.23650882 -4.0841 -2.2245867 4.572017 1.7078199 -6.127986 5.0431294 -5.5404334 8.575875 -7.752054 2.3897183 3.2988932 5.965811 -4.8765397 2.9961715 3.4675894 -2.9671335 2.1426759 -4.5012593 -3.3776748 -6.6264696 -2.3145187 -1.5694522 -1.4376614 -6.883476 6.7709703 0.06325481 -3.5699954 -0.9327792 1.736326 0.36582515 2.5994213 -0.074441835 0.8330845 0.4219452 -0.11482228 -0.09999291 -3.6262066 -6.195218 15.250655 10.16175 10.09543 -1.7308037 -6.4654427 -1.7159252 3.4397695 2.9068363 -4.250656 -1.8757187 -6.401614 15.269085 -5.8234286 -1.818003 -6.819603 -0.8657604 0.35192275 0.85304207 5.928599 -1.9099014 -0.24749096 -4.3073153 0.1985226 -1.441561 -10.59244 -9.244244 -2.8821526 4.718624 3.8447967 -0.20530182 -10.094149 -0.034324076 3.894605 -3.7103631 -2.8074884 -2.9580173 -0.18413177 12.792301 -6.6514 1.4375927 0.73489463 5.355465 6.6490107 3.9090621 -0.013353977 -5.2246633 0.7778819 11.197725 -11.242542 8.855039 6.548304 -3.9355836 4.674496 4.8801527 1.8291327 -13.244464 3.3946173 12.712232 5.197173 0.20550357 -1.7277939 1.32245 9.343213 -5.4169455 -1.7256985 -1.8544366 4.7966857 7.312826 -5.3634057 -3.9263208 3.462933 -4.5638967 4.869749 6.45149 -2.0271978 -13.615394 2.463279 -2.084376 2.6531475 5.815028 0.547174 2.982674 -8.407728 -6.987064 -1.0205543 -6.7370853 -4.5315046 4.3757615 -7.26386 10.481006 6.8511457 -3.876152 -4.428756 -2.1000268 0.58460784 6.5952873 -2.9380488 2.9612348 -1.5032071 0.5033605 4.809383 -5.783598 2.3653412 7.180069 0.44788197 -6.3153925 -2.4265935 6.0578995 -4.7382054 -4.9406133 2.8690195 -1.3275709 3.9915767 6.248181 -2.059574 3.4207819 -2.629382 -6.503365 0.94667137 3.1919906 -4.6899066 -0.9167283 0.39987028 8.053878 -5.26818 3.6357288 2.5268922 3.3378143 5.212641 -0.7798127 -0.8948663 4.383945 6.114204 -1.8891606 4.395928 -0.8037149 0.11604731 6.737181 1.9048074 0.54370016 0.9020374 -3.0606456 -0.39327165 7.534162 -10.721738 -5.085965 -5.9571285 -5.724806 -3.7677991 6.2893205 -4.4608784 -0.24794823 -3.2812896 1.4831643 7.2031136 3.7589228 -2.6057725 -1.0330944 3.0127344 -2.3117726 1.9208133 1.1139492 -2.2293155 0.3138123 -8.253733 -4.842704 -0.5202627 -3.386091 -1.0692044 4.9695296 2.449751 -4.3708105 0.19195955 2.3847518 5.0846314 9.849553 -0.66757184 -4.957255 1.2046747 3.0355096 -6.8348703 2.2632225 -8.233293 -3.8800073 -2.8892252 -7.708163 5.75775 -10.134238 -1.1500834 -5.099802 -0.53885514 2.0364048 7.1390724 3.0270143 -5.3277316 0.1922104 11.230966 13.189502 -7.0878234 2.220156 3.634943 -1.1598442 -4.952242 -13.439787 -8.951362 -10.526999 6.5977855 4.808154 -7.037295 4.0533323 -1.6638062 6.2989297 -0.536476 0.8513798 1.7540356 11.117622 -4.579076 2.835861 -5.260803 -0.12872428 -3.1783483 0.25676858 7.8677816	Cryptopleurine is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has a role as a protein synthesis inhibitor, an antineoplastic agent and an antiviral agent. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and an alkaloid antibiotic.
4634	5.4360394 6.1800494 0.3658179 -1.982755 -2.0971725 -1.2437618 -8.523604 2.06953 -7.413741 9.608923 5.748289 -3.163666 3.5234141 2.545741 -0.4470504 -3.0109048 7.948441 1.8219497 -8.333486 4.66003 -3.3337069 1.0479932 -3.5619886 -7.603059 -4.6250486 1.25029 -0.7885413 10.766496 -2.9147325 -8.028261 0.23717365 0.31775782 -2.9866602 6.155823 5.817746 0.37680382 2.302264 7.09966 0.15678896 1.2392255 -5.725667 0.14821425 5.492924 -3.0928733 -4.0021734 -1.7034191 5.1383743 -3.656752 -4.037095 1.3386451 9.204163 0.3720128 3.561301 2.2535734 -1.1405343 1.3603408 2.1605031 -0.89523125 -3.784092 -1.2285175 1.3608711 -6.7171745 -0.3545711 10.44847 2.8826995 3.3886454 -0.33261308 -2.6166663 1.8388821 2.1868668 -1.6723377 2.368215 -4.5869446 2.8483655 -2.0144906 -0.48836 -0.22783701 7.4455776 5.3745294 4.955458 -0.73031706 -0.31331825 0.99127597 7.783002 0.33076352 -4.8365407 5.611363 -0.09587528 12.886664 -2.5367405 0.8929936 -4.246855 -1.946573 2.3617737 -1.4622891 4.1844587 -0.91617304 -1.9939487 -0.39554054 3.9420767 0.93110347 -2.662285 -4.173539 0.08133236 -2.4731777 3.983399 -0.9863712 -2.2817035 -2.245967 8.341404 -4.233225 -1.3394051 -4.807157 -3.9250245 4.7972226 -0.7426691 -0.30092648 4.670859 1.8838316 5.653582 2.8880873 -1.4165268 -3.771997 -2.4575903 6.621363 -9.717975 7.822674 5.4721084 2.8265626 7.885059 8.253052 -3.4245055 -10.205307 6.5802774 7.111751 3.1768322 1.805759 -0.32894617 4.27583 2.4746208 -4.754957 2.0950594 2.03022 2.7990608 6.2628145 -8.496771 -4.7666636 7.0752745 -4.710249 3.851197 2.6801777 -5.873073 -6.590703 4.28631 -0.95587474 -0.53822106 1.0870202 3.9881306 5.9935303 -2.5608137 -4.047258 -0.1581372 -8.656347 -3.3874195 -0.7634343 -2.5706174 11.156554 7.9479785 -3.1181161 -1.3276808 -0.32436314 2.6125112 5.5844817 0.8124514 2.1281137 -4.4057326 6.4652457 3.6185048 -10.830165 -2.0168867 5.5895624 2.2733037 -4.6958117 0.5865022 4.6495023 1.692152 -4.545809 4.0773654 -2.3643034 2.4567306 7.32002 3.9712903 1.081727 -2.4375286 -0.6418185 0.74133223 3.6565819 1.0582308 2.476294 3.0637994 2.1623597 -5.6732154 2.506545 4.178196 2.2579224 0.729897 1.4094026 -0.28168374 1.7283522 5.8213964 -1.0558995 4.7886963 3.7271342 -0.6754914 6.1221814 2.986852 -4.2227025 -0.79330665 3.0124817 0.5187434 3.5462997 -5.1044407 -4.7187457 -1.9840486 -8.412697 -1.1614408 0.85323346 -0.40847683 0.37181765 1.0494349 0.5974053 5.6896205 2.3662846 -2.113262 0.4879009 5.212817 1.5151324 0.4734873 -1.2341492 -3.0389562 -0.31016028 -2.6061594 -0.8320771 0.29741535 -4.6302104 -1.6498901 4.4493127 -0.0038368846 -6.861514 2.0613966 3.9163418 4.7600427 7.1452103 0.63247734 -3.0123456 1.2923139 4.8912573 -5.399071 -1.0781765 -5.024567 -1.8556004 2.5120976 -5.78162 -3.301734 -1.1662947 -2.7990465 0.22455433 -2.5115545 5.7845945 4.3137646 0.12668064 -3.060843 2.5452852 8.005449 11.266318 -4.796566 -4.2938457 1.8532019 -0.94945157 -5.2075443 -8.980018 -7.791255 -7.606862 2.1654608 3.35851 -0.98024654 2.5922127 -6.726343 4.192787 2.980953 4.4101095 4.0528483 8.669243 -2.1989095 3.1584523 -9.074375 2.0352294 4.176911 1.883025 5.986959	Oxybutynin is a racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder. It has a role as a muscarinic antagonist, a muscle relaxant, an antispasmodic drug, a parasympatholytic, a calcium channel blocker and a local anaesthetic. It is a tertiary amino compound and a racemate. It contains an esoxybutynin and a (R)-oxybutynin.
23584429	2.0478356 3.921249 -3.1348794 -4.395617 -3.3752215 -3.5254698 -4.3435984 3.6823363 -1.3478334 8.787424 7.267981 -8.640219 1.0229609 11.628156 5.041706 -1.2791185 12.748816 -1.0167018 -11.901319 1.7557545 -4.409284 -9.619296 -5.845729 -6.409007 -4.6093616 0.9530545 -0.69458026 17.818617 -2.2022243 -5.00589 0.3475802 -0.032312457 1.4346796 5.1600046 8.484653 1.8642156 -0.1599946 4.590486 -2.2655718 -0.7219458 -3.366505 0.32964355 7.9516335 -8.065847 -3.732513 -3.0385413 4.471518 -1.3606184 -1.244871 7.240499 7.466043 -4.7681103 6.1876583 5.8208904 1.9291967 5.3628497 -3.918765 2.2709804 -1.3410984 -2.4765353 4.4233985 -5.950879 -2.3422852 10.352016 -2.6414835 -0.28993237 3.0906048 0.63092524 4.108705 0.12886342 -0.7185004 1.8793329 -7.5162873 -0.5706865 1.5475297 -3.714226 -3.6227336 10.076712 8.217311 4.0539494 -2.5985062 -2.5921464 -1.312497 6.008991 2.1424854 -3.6457891 3.4282796 -5.0096583 12.266493 -3.9761806 2.1352427 -1.8251607 -0.52533424 1.4192274 -0.9807217 2.929779 1.8847587 1.0254337 -4.6950126 -2.1065905 2.754192 -9.507144 -10.060104 -1.4724814 4.3636465 5.566718 -4.018206 -7.5085096 -0.057896942 8.140954 -6.435419 1.9640602 -3.0117724 -2.0459285 5.876691 -6.485894 1.2064348 -1.3901452 6.7816257 11.826219 3.4978986 2.1235092 -1.8291912 -1.7215871 8.445001 -12.492413 8.729226 4.877556 -3.266282 8.800967 4.506419 -1.0723112 -13.287865 2.956961 11.113768 4.844693 1.1660625 2.1869276 13.773582 9.89933 -8.330632 -1.137289 -0.45093158 7.1252337 5.1591024 -12.884049 -5.5590806 4.7972703 -11.829672 1.2224914 -2.6887078 -3.5338125 -14.618186 5.0530143 4.5188837 -1.5807185 7.518757 7.140606 8.267547 -7.3454995 -6.1407866 2.283337 -4.421402 -7.791681 -4.5752215 -1.5516194 8.921179 5.009289 -5.279488 -3.2815242 0.58748347 6.283383 2.9395733 -0.54563236 -2.0943182 -5.9661384 3.227364 6.5851645 -4.88726 1.2610862 2.3476527 2.5022466 -7.8415704 -2.1671243 8.9546995 -0.39303458 -9.235069 2.6397433 1.8239418 2.3550727 9.83157 5.4292493 3.3313699 -4.5225816 -1.7170522 0.52351254 8.429317 -0.7591529 2.1851857 2.8459585 1.2176583 -3.681762 6.3427844 7.6724725 -0.573555 0.046845943 4.3669705 -3.377803 3.8515735 5.366077 -3.215376 5.784087 -1.8713042 -8.567337 6.7133617 0.23049363 -0.82807493 -2.4547727 3.8828683 -0.024162471 6.024392 -2.1963916 -8.391471 2.0986845 -7.0638714 -2.2496083 -0.5864457 0.42221266 0.7953859 1.9635229 0.70943254 3.454868 2.86926 -6.071903 1.2311707 2.781503 3.6940231 -1.5255264 -1.9010634 -8.748058 -1.6175251 -0.69309783 -4.8352337 1.1668229 -4.9071636 -2.476405 1.769665 3.8233476 -4.6238403 0.6352381 3.730897 4.55695 -0.24067892 1.838671 -1.5534695 5.3845043 7.628474 -7.513318 1.5754465 -4.458258 -6.8971395 -3.9413 -7.16125 -0.293951 -8.182142 -0.7727775 2.5198927 0.73200905 4.4288588 -1.1276326 -2.0016959 -2.6988835 -1.1218613 13.267218 8.0143795 -2.6173096 -0.7481521 5.5509596 -1.3549824 -5.412448 -15.095587 -3.3044791 -5.4079437 0.9889362 2.297181 -7.79453 -6.7032633 -1.9111888 11.557082 3.5720258 5.1336517 -0.38519716 13.129612 2.61973 -2.5699275 -12.131136 4.91943 -1.2291148 3.1549356 7.96928	Callophycoic acid G is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a monohydroxybenzoic acid, an organobromine compound, a diterpenoid and a carbobicyclic compound.
6603987	2.4406266 10.195717 -2.580194 -8.156825 0.101244286 -5.060408 -11.360993 5.2330265 -5.779921 2.4889572 9.375008 -8.7578535 -0.6664717 11.0746 2.4356751 -3.0055182 6.4971104 1.8450098 -11.76886 7.3870325 -5.448075 -0.7822521 -4.854334 -10.472969 0.006716028 -0.17253439 0.74814487 12.370098 -5.2938595 -7.105709 1.7720889 -1.2697532 0.8314915 6.6274805 0.6177181 6.650394 3.8218527 6.247891 -3.3504167 -0.7854788 -5.3149953 1.2869066 4.571741 -5.5308123 -3.2813396 -1.6731756 8.172967 -6.687643 0.10119884 3.727804 8.543299 0.09913677 3.6779344 1.9832116 -2.8077543 -1.0403094 -0.79308224 -3.6430638 -6.2082896 -2.1815562 1.8574964 -3.4138227 -0.35347718 6.2953267 -1.5522165 1.1263797 -1.0217 -1.4255059 0.4821529 4.0199924 1.3158834 2.5647922 -4.032839 0.19508462 -3.1488478 -0.27696455 -2.8379135 9.84394 9.6252 10.857933 -3.575886 -6.892497 1.9953504 3.8829765 1.137931 -5.999492 2.4307647 0.11157796 14.410017 -5.29161 -3.9875998 -4.858009 -0.9906636 1.7752606 -0.5445039 7.0371833 -3.0809603 0.43926644 -5.8948345 2.9531827 -1.511798 -7.875525 -8.47906 -4.2436185 1.8883173 1.7730289 -1.2795991 -7.518757 1.0188953 5.212565 -3.547168 -4.6861973 -7.1833496 -1.2229301 10.730761 -5.4274583 1.1895009 3.5217423 1.2010502 6.4073415 2.5386078 -0.48157793 -6.30044 0.8060058 9.036084 -12.06362 9.71145 9.269653 0.07654819 4.680383 7.3978653 0.20542079 -13.95798 7.3672385 9.634735 2.3067126 -1.4082032 -1.2199423 6.556501 6.4202685 -4.190523 -2.2866292 -0.60491717 4.539233 12.679437 -10.63079 -3.9516778 7.706063 -7.023095 3.1198874 8.616712 -4.2849865 -11.419445 1.7893403 -3.0448456 1.2773459 4.9769464 3.9390516 5.9599934 -7.966642 -6.9086204 -3.0573616 -11.86471 -5.325801 5.261357 -6.881562 14.077966 7.6378765 -4.099088 -1.2958465 -0.42871344 -1.0437278 8.029183 -3.1481912 3.4315903 -2.8873727 6.8366795 5.614945 -10.032884 -2.3021975 9.419549 1.212604 -5.762841 1.6819925 5.840556 1.4909335 -5.2996335 5.6291194 -2.500747 4.608843 7.884294 -1.5255715 1.2158978 -3.6768355 -6.756 -1.6744509 -0.7205469 -1.632448 1.0404514 -0.0074558705 2.6644106 -7.343098 1.6964679 2.9944801 2.046728 1.9519135 1.5235853 -3.3258755 4.4723253 6.0580378 0.7006601 5.016264 1.4329278 2.6188228 5.4680486 -0.37601072 -2.2769587 0.93897724 -0.22799778 -1.9640203 6.560122 -6.910132 -8.581369 -4.0112348 -11.980151 -1.7784094 5.952288 -2.068027 -1.4776846 -1.851903 1.4282677 8.433093 0.11245474 -4.8044477 0.031770267 0.5624696 -0.8138064 2.1750507 -0.5117647 -2.4811552 2.9985633 -6.555124 -5.5884843 -2.463679 -0.6517764 -3.1720116 2.5385196 1.1054118 -6.567792 5.687409 5.9867525 8.456953 9.559898 -2.0633368 -6.685978 -0.5525183 5.315741 -5.9235797 -0.027412167 -9.095786 -1.1490649 -3.768619 -5.2817507 5.404382 -5.368384 -1.2820913 -4.1087112 -0.4137194 1.7890753 3.982826 0.6880609 -1.3649292 0.24119608 6.5249014 14.193531 -5.66447 -0.6160008 2.0598524 -2.7170286 -0.8252614 -10.709817 -6.2145023 -7.4597096 5.8181205 6.941688 -3.1175888 4.7917194 -0.04589212 6.0367455 -2.2815967 2.9866583 -1.016147 12.993901 -7.035348 1.74818 -9.494066 -0.58745176 0.9304483 0.39742053 6.163049	(R)-ranolazine is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (R)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (S)-ranolazine.
24848375	-0.81967604 3.5459573 -3.1025362 -1.803657 2.4133499 -3.995491 -8.459277 3.3580976 -1.8623782 3.3813262 4.7748365 -5.805918 0.8494263 7.0578766 0.56997764 -3.3432229 4.8474836 2.2042437 -10.878385 3.2667146 -2.1807806 -2.804591 -3.9674978 -6.136124 0.4025915 1.14786 -2.4917834 7.391247 -1.469179 -6.251815 2.0072446 -2.3834229 1.0972 5.00773 2.6226795 1.0188553 3.4891646 8.088524 -2.0833673 -5.5136023 -4.7310753 -0.65305024 4.2582035 -7.315455 -4.512171 -4.3019495 5.8873553 -3.621862 -1.1596587 1.9397151 6.604734 -1.5834389 5.752416 2.563535 -4.4675856 0.4084322 -3.1384783 -3.341158 -4.044729 -1.7246941 0.032017015 -0.7385601 -1.2471776 7.2337794 1.4824682 1.1651429 0.32823056 -1.9780952 -1.187489 4.2288957 -1.7721128 0.46621764 -1.6013184 1.808245 -2.7639942 0.35841018 -1.1105474 6.0131216 8.937092 7.9979234 3.3850377 -2.1445048 0.8332181 3.6988485 -3.1607113 -4.296921 4.614132 -1.8258502 9.877868 -1.82194 -2.6792789 -6.590679 -1.398337 -2.895651 0.5031574 2.0462077 0.15669096 0.17542806 -4.328409 2.6862593 1.2726561 -4.0282216 -4.8772373 -0.61395717 0.63384867 6.6727734 2.0852783 -4.0390615 -0.80345666 5.3367615 -4.2354574 -1.5371712 -2.2846794 -4.987673 8.349534 -2.5317223 2.7548244 1.9279066 0.58781314 7.155769 3.7256753 -2.2908344 -5.040199 1.0744021 6.91557 -8.7606945 6.578383 4.493982 0.6726176 4.951685 5.7647285 -3.0945914 -8.375327 1.1794999 9.072813 3.8337169 0.4661431 -1.910655 2.9523904 3.7105484 -3.2325118 1.7099895 4.0512776 1.0720496 4.82219 -6.689386 -4.389244 3.5693867 -9.347536 1.6848463 5.5901337 -6.136752 -9.01901 2.521606 -1.6356697 -0.045442715 3.4817147 2.3243394 1.5955583 -4.046642 0.67115176 -1.2538335 -3.8178623 -2.4757483 3.7500215 -2.4962003 10.327048 4.1529274 -2.8109367 -1.9286255 -0.073590696 1.2261214 7.0093565 -3.1286137 2.901608 -5.6754084 4.660952 -2.453717 -8.909161 -0.3861969 4.590566 1.585014 -4.175549 -4.39764 4.9243855 0.6299856 -8.485337 3.9010086 1.2754593 1.7015629 9.808483 -0.9830049 -4.7088647 0.17384452 -2.1479356 -3.464182 3.1162426 0.31598955 1.8312676 1.6388241 3.0546086 -6.477301 2.5439417 1.3899571 2.380806 0.07453892 -0.8576421 -1.2307742 4.691178 1.7985735 -3.1810021 7.9912467 3.4801707 -2.9231064 5.782139 2.4662426 -2.3751245 5.4616613 -0.35389516 -0.8872045 5.3835964 -9.006276 -6.609866 -2.9355724 -6.361504 -0.49101138 2.6721404 -3.4410877 4.234814 -0.15848395 2.6765215 9.3838005 2.9767559 -2.4564295 -1.9336674 1.4546711 -1.4162664 2.0329506 -1.2343268 -1.4824022 2.7598617 -5.7748685 -4.2032003 2.4404242 -2.8657377 -3.0818045 4.4447126 1.9769324 -6.4955964 1.3074034 3.9448023 6.1884737 7.591574 2.0891283 -4.186764 -0.045872226 4.82449 -6.0706663 1.369431 -7.151501 -2.2018793 -0.7959241 -5.295844 0.5117788 -4.7881703 -2.810291 -0.23720048 -0.39347184 3.691412 1.1340923 3.884345 -4.385208 0.8844104 11.433288 13.620191 -5.1334853 0.9322976 9.039028 -2.6113348 -2.942012 -10.642147 -9.872993 -8.926616 5.8520584 2.7386665 -2.4156044 0.42377153 -2.6590185 6.2070713 1.4295967 2.7913609 2.5161927 11.608841 -2.7322469 2.0986836 -9.419946 2.3248365 3.7695467 5.55404 6.8169312	3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium is an ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile. It is a conjugate acid of a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.
119031	0.74678034 1.5238637 1.2676892 -6.8850236 -3.4003332 -6.601812 -0.30231732 2.4476385 -3.570854 2.4704607 6.442343 -5.3347864 1.8674443 -1.5605139 -0.66894084 -2.9697855 2.6140413 -2.5497005 -8.86972 4.159133 -7.988251 -6.3125315 -1.4965179 -7.438734 -5.6381664 -0.8854138 6.7279243 6.820173 -4.6152964 -6.0605736 1.532116 -3.3583415 -1.2040471 9.157143 4.0887885 6.7148366 1.5349872 3.535625 -2.1750834 8.109276 -1.754006 0.5789975 -2.8459375 -2.1228883 -5.877139 -0.533609 3.6704893 0.55314064 -1.971202 7.166131 6.975999 2.287884 2.1364915 3.0736938 4.8001432 2.3837984 5.5785775 2.3486547 -0.9929665 -3.5770934 1.4642191 -5.540591 7.8795733 6.056169 -4.2592626 1.9391176 6.698282 2.558847 -0.33783853 0.90398145 -0.6048067 7.155143 -9.28888 1.5506207 -3.3676238 -0.43183625 -6.743197 -2.0956662 3.6177688 7.198029 -6.782044 -0.9967003 -2.85811 7.5521464 4.4559913 -6.469771 0.74462897 3.315539 7.654159 1.0281487 -2.9234147 -1.0935135 -0.65452236 6.7161922 -0.08776082 5.5691915 2.140071 2.6552262 -2.5335515 3.3379042 3.6121743 1.172006 -1.015292 -2.8248112 0.029406816 -3.6752393 -6.997026 1.6811955 -0.6311281 7.2756577 -6.7235675 -7.664041 -7.9467854 -0.44603574 -0.025550827 -1.1459416 0.570729 5.6450653 0.93275726 5.0186462 2.1409197 -0.3670458 -1.7450153 -1.2609315 1.9595604 -7.1863475 10.023128 8.38638 -0.6703523 5.168746 8.4699135 -0.77387625 -7.8321557 6.7554183 2.8516054 -3.2903981 -3.1945379 0.2759467 11.009827 0.9178967 -4.744405 -4.5949535 0.64088535 4.6937704 8.492801 -13.09387 -2.2310808 4.7447567 -5.2500067 -0.6117231 -0.93018234 -2.3247855 -6.581504 5.7812443 1.4000239 -2.2095625 2.2751083 3.30428 6.023739 -3.8015006 -5.975175 0.9745612 -4.0330176 -6.254581 1.0188968 -2.6683347 9.895633 5.5159593 -5.1556535 -2.194762 -1.9823836 8.073937 2.1592286 1.3899966 -1.0239571 -4.267843 10.470978 11.164843 -9.508949 -10.11209 5.6257257 -2.303168 -2.9999082 4.772645 3.5856667 0.18678394 -3.2343569 2.284573 2.4786634 5.502054 5.595285 5.178246 2.3217149 -4.6764483 2.0357394 1.0865103 3.1569412 -0.12242422 1.4517559 -0.6074119 -2.2039368 -1.7885659 2.6478515 4.6871915 -3.901749 -1.3384967 2.8758771 2.861199 5.5575395 2.7065482 4.188018 -0.18972243 -0.29513 1.1734716 1.4685513 4.864471 -6.1844497 1.457997 2.8171399 1.4272152 1.3762066 1.7904406 -2.9176128 1.363291 -8.241645 0.29383117 -0.6413286 4.106081 -4.3988376 5.189371 0.76659566 4.967607 -6.6021185 -2.086369 4.289928 0.7823218 1.3232441 -1.3130002 -1.1791921 -1.8927892 2.2734506 5.199008 3.8128552 -3.2572513 3.885647 -0.27840877 -0.91244715 -0.81024325 -4.907484 2.3488598 4.961625 5.881167 1.4424329 3.9412718 -5.0191603 -0.8733629 3.819304 -1.9218292 2.7581012 2.7206614 1.977872 -2.267242 -3.465849 -2.6583009 0.13468435 1.968863 4.062744 3.68689 7.3141904 -2.8647072 2.1359637 -3.342201 0.19591077 4.032425 7.44672 -3.7263126 -0.9844484 2.4797468 -1.2252831 -0.23608762 -7.1690254 1.1572725 -4.0112524 4.0178275 8.043492 0.25565046 -1.1266613 1.8015721 4.408701 0.7537466 10.8029995 -0.12021583 7.481954 -7.5030575 -3.8629227 -9.564374 -1.8275628 4.1299863 4.0524592 2.1161637	Marimastat is a secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide. It has a role as an antineoplastic agent and a matrix metalloproteinase inhibitor. It is a secondary carboxamide and a hydroxamic acid.
10212583	-1.474862 11.575947 -4.068241 -5.8249493 15.6227 -15.540392 -17.511465 9.38365 -14.532982 7.2335196 18.19992 -18.520706 4.423341 30.953749 12.394695 -13.360205 1.364925 6.1972623 -24.963236 8.282013 -6.323848 -5.424771 -6.153115 -12.146401 -1.3219525 6.406163 -7.1160903 20.010605 -5.753743 -20.567677 -4.2737713 -11.067975 6.8803086 1.6752756 4.3748393 11.6646185 6.680095 15.372861 -0.6316547 0.73748386 -7.3979955 -2.3712902 4.515013 -6.5038395 -13.931577 2.0407887 18.977583 -10.291902 1.9418868 -6.984172 14.313207 -4.8828 13.013205 3.9497242 -4.8675404 -9.682846 -12.275685 -10.73266 -10.66318 -5.905621 2.544869 -2.3329377 -2.841189 5.5292764 0.18371443 9.549617 -8.786012 -3.5237808 -7.390284 -2.1519604 1.9389074 0.058200642 -2.8842878 1.8339481 -0.9406454 -0.59126866 -16.050714 17.184206 14.808409 18.823978 9.695365 -5.956882 2.6233566 7.038065 -8.322373 1.0478876 6.4259086 -8.6809025 20.372555 -5.0077214 -7.4383307 -12.471698 10.17619 -4.7383156 -1.2414671 7.6176925 -0.16242418 3.1812534 -14.220325 6.8496904 -4.6632156 -7.3102045 -9.334411 0.7329473 -5.7911263 8.417718 7.380571 -12.729928 11.86095 11.943347 -7.6663637 -3.6620066 -20.781477 -14.208148 18.103859 3.7545033 6.9359045 4.655814 3.260561 21.974592 14.968863 -6.572939 -10.841472 6.117363 20.655134 -37.50552 18.543564 18.925888 3.8460178 11.202105 14.404115 -10.035071 -17.846546 2.609479 18.745802 12.651313 -1.4258229 -15.033181 7.8853197 12.163541 -8.364968 10.751034 12.024963 7.222731 29.449314 -14.344215 -5.8149533 11.048655 -16.785614 1.25971 25.12088 -16.838634 -36.586517 4.696442 -10.788543 0.448521 0.24202219 4.3530846 15.475573 -16.160734 1.4887413 8.982058 -14.043529 -10.771626 19.03589 -2.7614605 21.22607 15.582572 -2.0588377 -1.356294 7.1807275 7.7283483 14.420446 2.9825583 8.787869 -2.5503662 19.761341 -3.1602674 -19.743587 -3.263648 16.621922 1.1858656 -15.974201 -21.655521 13.155197 -2.3088458 -28.056349 9.3831005 -7.8266907 1.4915385 30.470228 4.4701996 -4.747025 -4.955486 -7.667488 -3.4365027 4.655305 1.3649346 2.3054872 2.1949515 7.8403597 -24.314272 2.1927104 -0.83517915 10.034013 3.5250497 3.4877033 -15.905103 17.53535 1.0301012 -4.804339 17.54224 7.6796274 1.5320272 6.875971 4.546629 -1.417918 8.809572 0.4888584 -9.573286 8.684386 -14.332199 -15.795322 -13.027626 -19.208885 -3.2929897 4.6436195 -12.447718 10.27709 -3.8891482 11.704235 19.09403 10.163512 -6.861073 -0.34713888 -5.7718306 -2.7781339 -0.7467858 -7.954084 -3.9870117 -2.256276 -19.475418 -12.353746 -1.5322785 0.18198293 1.7337575 11.561292 1.1548173 -12.194903 9.089812 5.034486 27.326372 16.082182 -1.8873013 -6.610819 -2.3118985 11.357116 -6.2731047 -9.753846 -27.48427 4.890586 -12.053972 -18.018753 0.10034873 -6.1861987 0.82913035 -1.9838917 3.2804666 6.212335 9.051335 1.8153467 -8.184585 10.343314 25.635971 16.350273 -1.6750972 6.3201475 17.492077 0.26256 -9.9100065 -16.705217 -12.511787 -14.743277 15.5994 9.538389 -0.7319893 12.95856 -1.8172121 9.805133 3.1649308 8.065488 12.173126 14.711445 -8.351567 16.20775 -9.8488035 -0.7826711 11.730909 8.088162 8.401582	YoYo-1(4+) is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.
85526	0.34663445 4.9520273 -0.30354983 -2.854219 0.96563584 -5.991713 -4.0520744 3.592079 -2.1654963 2.4406812 4.2092347 -4.959866 1.1288822 2.3112187 0.9042077 -2.1001105 -0.16988781 0.7851487 -4.3408036 2.6543248 -4.279671 -3.347114 -0.8905257 -5.532094 -1.3436896 0.12837556 0.14256045 3.9219446 -2.864647 -3.185827 -2.6281416 -1.8745532 1.8883564 1.8528768 -0.07488687 4.0692825 0.545899 3.811533 0.4844808 3.1243436 -2.644962 -0.21372783 1.4814601 -1.0707057 -2.8004093 0.14890665 4.3568654 -1.5623363 -2.7141814 1.0036452 4.6500998 0.44631144 1.8379291 3.7705426 -0.044583067 -1.4902782 -0.054479737 -2.607032 -2.9860158 0.24460772 0.34629047 -1.107558 0.061134934 0.88295764 0.050020374 2.3849657 1.30566 1.0061256 0.9537045 0.6208854 1.0264353 0.055019815 -0.24464798 1.6307464 -1.636939 -3.249905 -1.9647185 2.6547701 4.7934275 1.6819415 -0.07194375 -4.970881 -0.48346445 0.02628377 0.7969441 -2.3450403 -0.56907433 1.2332366 2.975883 0.11973083 -0.46283144 -0.92374367 0.3518235 1.2747734 -0.32958496 0.5603657 1.9324291 -2.2725253 -3.3897562 0.019875392 -1.1076583 -0.028025702 -3.0195215 -2.47276 -0.912728 0.5103341 -0.00060497224 -3.544318 2.5631235 1.352867 -3.988241 -1.7475635 -3.1488235 -0.90852654 1.512545 -2.0146847 0.5085088 0.532388 0.37461814 3.8876095 2.2842755 -0.2261053 -4.3230286 -3.9869618 4.4632964 -3.139507 3.1723194 4.7129645 -0.28598782 0.47616297 1.7188667 -1.7649086 -3.6952837 1.5012031 1.9176285 1.9166676 -0.045147225 -3.8792617 5.274664 1.4499043 0.46665156 0.03128034 0.05783026 3.4316182 6.9489274 -4.6885033 -0.9133072 4.4804006 -3.126735 1.6072736 4.419665 -3.1449854 -5.4828315 -1.2128378 -0.23635562 0.885897 3.366015 1.984507 2.0191002 -1.6956848 -4.0382 0.6438588 -2.7749598 -1.6633036 2.7127454 -2.4404998 6.341411 3.2046766 -4.031326 -2.1569364 2.010435 1.2183884 3.8821373 -1.7924342 2.5619042 -1.637393 7.3658376 1.6676153 -4.3887086 -0.49566683 4.346201 -1.0697869 -5.0017953 -0.84451866 2.4730313 2.0467277 -4.63501 1.7930745 -0.1788505 0.54293156 5.6785326 2.173452 -0.6889169 -2.4727175 -5.373268 -0.2437478 2.4872727 1.246116 0.016810685 -1.1048758 -4.109561 -4.806279 1.7683313 2.9709282 -0.00694732 -0.61367244 1.4301134 -0.75521314 3.8094249 3.4324853 -1.7182531 4.1395655 0.7576607 0.56464267 2.976238 -1.3552096 -2.8827827 -0.54977214 1.0033607 -1.7903724 0.71933746 -2.5300913 -4.992236 -0.3032399 -4.188975 0.21935219 5.9130254 -1.398828 -0.31966597 -2.7416031 0.45793685 5.0696316 0.12659967 -1.3115656 -0.120896555 0.91249716 -0.8500018 1.3088784 0.89251065 0.6366446 1.4303459 -3.0419996 -2.3378265 0.7065644 1.1237719 -2.8579826 3.5476942 0.4126472 -3.878261 2.1700275 1.7453474 4.222445 2.4714522 -1.6194841 -3.9367044 -1.9804153 4.282637 -3.798734 -0.31244603 -5.552978 1.3969696 -3.1321435 -1.2316694 1.8062567 -3.0855234 -0.69688714 -0.0574624 0.39224008 2.2044833 1.6942854 0.35955974 1.0989803 3.6806061 5.2923064 6.751285 -1.3066816 2.5276227 1.3038673 0.5673283 -0.3983854 -5.3676844 -3.4498534 -2.0450697 1.9509217 3.420124 -1.709767 2.2189548 -0.8011232 3.174168 -0.19159876 5.1581655 1.2668867 3.6882195 -2.4968195 3.0343976 -1.7112128 0.7372162 -0.7382403 2.7349825 3.232363	3-(p-nitrophenyl)propanoic acid is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It derives from a 3-phenylpropionic acid.
5379	0.92213356 4.9080715 -5.331873 -1.2417451 -1.8971575 -5.462663 -8.645246 1.9365358 1.7388036 0.17137298 5.0175714 -8.530565 -4.4740334 14.253314 0.38249856 1.7136108 9.885617 1.1778458 -11.352717 9.233352 -6.8294935 -2.8554194 -3.7803206 -7.058188 -2.8098915 -1.7206662 -0.5597099 8.893749 -2.1203206 -2.1747296 2.6023383 1.2019151 4.3997235 6.754438 4.553448 2.306439 3.3902435 3.0326822 -1.4173253 -2.8118794 -2.5272465 4.004531 1.4416287 -4.1989 -0.26299837 -1.9845757 5.060202 -4.8613453 2.7231228 2.2513773 5.256592 -2.045506 2.6735165 3.2259812 -2.4886045 1.050028 -2.4007668 -3.1129076 -5.762637 -2.9131756 1.5414364 -1.4806234 -1.0038005 5.9363337 -3.0829768 -0.66783595 0.514822 4.66969 1.1924658 2.2741396 -0.036929533 1.5288438 -3.1873164 -2.323858 -1.2388246 -4.848205 -3.512333 10.791617 11.819526 8.111984 -2.650837 -6.9306817 0.42644453 6.1988707 3.2239275 -5.4906373 1.3252401 -0.95355153 13.408273 -6.9312806 -3.556593 -4.7079606 -0.54598826 0.81849253 -2.6098688 5.1780953 -0.9733252 -2.6527205 -3.8354063 1.6653743 0.75731725 -8.469752 -8.295232 -1.6215595 6.119935 2.4432664 0.07190482 -4.0665755 -3.547502 6.280687 -2.4492934 -0.21611473 -1.2503091 -0.70315874 9.246299 -8.159089 0.37194258 2.4493823 5.7425046 6.746313 3.8553674 -1.7630131 -7.3303895 -1.3590475 7.491553 -7.6231375 12.466674 5.5084233 -2.8724203 5.6641397 6.1575336 0.2877321 -14.782856 7.572947 14.878074 3.7439756 3.9313035 -0.67618674 5.0754743 10.133401 -2.7501194 -2.5269935 -0.11267725 6.2317495 7.8768563 -5.217716 -5.677033 8.315559 -5.0641594 1.7987933 3.972482 -1.3845291 -9.995405 1.7190144 -2.4814527 -0.82150686 9.008863 2.8004358 4.0253696 -6.993805 -6.6592693 -2.3220723 -10.087638 -2.215224 1.7841519 -9.603629 13.328874 4.6073666 -4.39838 -3.6155517 -0.9821632 -0.74472225 9.645574 -3.0816255 3.4103153 -1.8608483 1.5745375 4.894027 -2.3358939 4.104006 5.567093 0.1602427 -3.8559966 -2.1986675 7.0957594 -4.8408866 -4.2666283 2.918459 1.0324763 2.2060342 9.075309 -0.79310673 2.4896505 -2.9444401 -4.655435 -0.0501782 0.5106834 -3.7993817 -1.2491472 1.5676954 4.329451 -3.4365997 1.0580267 3.066749 0.20691673 5.114392 1.9300954 -3.6384075 3.353579 4.896317 -0.02648861 4.321346 0.9307783 3.3116853 7.9931602 2.7100303 0.2803583 -0.8895478 -5.9732323 -1.6308653 4.9665337 -8.3917465 -6.9788733 -4.227892 -6.65533 -4.24255 2.4100847 -3.5157623 0.8398461 -2.2484844 -0.37407258 6.406555 2.0156446 -1.9178536 -1.4913615 2.0006082 -0.18404418 3.5363455 0.8263624 -1.4263285 0.9762622 -9.946762 -7.7304144 2.6909041 -1.6492491 -2.473488 5.9993715 4.3479824 -5.5800204 -0.5318505 6.262567 5.742219 7.001429 0.41962704 -6.9329023 2.1781707 5.7694693 -10.527566 3.8661666 -5.938439 -5.534291 -2.1649125 -7.2193885 3.789002 -10.43136 -2.4344711 -1.5954924 -0.94018227 2.541111 4.0348954 4.107973 -2.3493795 0.55829185 8.190816 11.367914 -5.0396504 0.66365623 -0.95044774 -4.545465 -4.1166534 -10.690495 -4.689408 -6.31627 4.6580586 2.4348133 -6.9474864 -1.1624982 -1.8921788 4.2747397 -0.042974144 1.463517 -4.044515 12.831476 -5.0234127 0.7975281 -9.3848505 0.9043165 -0.9208473 0.40497494 6.196807	Gatifloxacin is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.
71581079	4.724592 13.712045 -0.39641732 0.0013163388 0.014895439 -16.613235 0.5792423 7.4721317 11.70073 2.6130352 5.3835754 -7.946772 -5.000557 14.333099 2.0656435 -3.1379235 4.7574778 -1.9827752 -23.986849 11.723086 -10.077897 -14.433812 -11.727993 -4.934301 -10.9896555 1.5301863 -0.0047558695 10.741737 -2.1758888 -9.005788 0.30927595 -1.6533726 2.8279796 9.593781 16.353098 3.3627615 0.8774422 8.396027 -4.2533245 -1.9682801 -8.053835 4.968572 -0.033123374 -5.433726 -7.4146914 1.2572159 3.9055455 1.9144815 0.1892909 6.746294 12.960037 -5.4215455 7.7184825 4.693338 11.01224 -4.2881694 -2.0784197 -0.5372186 -8.527354 -3.3939996 3.492754 -4.9390564 3.2393146 8.362013 -4.6141186 -0.12809193 4.2062345 5.523387 3.2924666 -5.309671 2.030285 5.878542 -11.521582 2.947999 0.19993055 -2.5997665 -15.073641 9.929408 4.6706467 5.5809712 -5.8693986 -9.18566 0.52198744 3.2366002 -1.0204407 -3.0740263 12.009579 4.151094 9.947993 -6.876282 -2.9103713 -0.3116452 1.9196575 1.1694181 -6.6485386 2.6002398 9.853804 -0.09068978 2.4168475 -1.9361691 5.5318017 0.11151868 -13.325726 -1.9733067 7.4699807 -0.26704997 0.85873795 -2.8950288 1.5462012 9.460237 -9.1350355 -2.1242118 -0.32210603 -0.91305536 14.451348 -3.260711 -2.0603437 -0.2850271 10.804733 6.136846 10.766992 0.5645541 -17.987589 -2.6469312 7.8961596 -18.065077 17.336105 9.441213 -4.3509974 11.021132 5.4303885 2.785273 -15.604198 12.402214 21.33297 2.1201444 11.619744 1.0676144 13.802919 14.881773 -0.8429707 -3.5683565 -0.96658254 6.474905 20.420784 -7.264879 -3.5739136 18.162746 -11.511808 0.25762483 9.450271 4.272481 -19.378803 -1.0375998 -0.2901909 3.7756903 15.518817 11.867595 11.5903015 -6.7694297 -11.23658 1.3002036 -17.007334 -2.5454268 4.4564233 -8.113853 22.327784 7.1170545 -11.860082 -2.8141317 6.5658865 8.858972 8.797988 -5.2131634 -2.4153593 -2.8103988 15.091018 10.303571 4.8591065 3.3435519 -5.6219497 2.6191752 -6.9631453 -0.9713143 3.9298117 -4.337152 1.0665088 -2.8797176 2.0127637 -2.0568678 7.3729553 8.053607 2.105466 0.05194845 -3.7870898 5.7978845 2.4590447 -2.5560174 -3.9019094 1.6882513 -3.2105489 -5.2408943 6.253643 11.647774 7.8525696 4.523166 0.44725388 -4.507809 5.1714134 8.906691 5.4809575 -0.45053753 -6.2530518 3.6873713 -4.1550984 5.4983983 0.5237857 4.0899262 5.003095 -4.798708 -4.0665274 -8.350647 -3.7806716 4.4447703 -7.6949177 -10.821291 -5.267101 -2.6788769 1.855491 -2.0011864 1.1089826 6.79471 2.0695198 0.8428509 -1.7764267 -2.0916433 11.009789 -1.4438331 -5.7756395 -5.96451 0.3649165 -5.5355606 -4.3841543 -3.1989079 9.160108 -0.6948007 2.5980773 -3.055459 -1.610471 -2.1920004 5.746789 5.3027673 0.1990341 2.9629836 2.3034205 8.640085 0.26798457 -13.341404 -4.821757 1.1802038 -3.3537512 -2.8064358 -1.6224116 0.71522504 1.1197603 -3.7898421 3.627544 0.583204 4.346665 -1.4688953 2.5837235 2.7763743 2.9274695 -4.273272 14.795666 8.762022 3.0441282 -9.069558 2.410112 3.3888116 2.5318072 -7.0523853 -5.0424905 2.0311131 8.268912 -10.0589 -5.319978 -4.851818 7.970565 0.34203827 2.21418 -4.8235955 16.670723 -7.142509 1.57055 -11.780355 -5.8762846 0.39340568 3.264647 6.368217	DTDP-beta-D-fucofuranose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-beta-D-fucofuranose. It is a conjugate base of a dTDP-beta-D-fucofuranose.
131953099	6.251461 8.801317 1.1947347 -6.6345882 -8.172145 -13.561716 -5.8874254 0.47967875 1.0947323 8.042345 13.2701435 -8.2860985 2.8825138 10.390971 5.0768375 -7.259254 10.174343 -3.5381002 -17.896614 7.402059 -2.8848348 -13.350828 -7.496791 -8.363326 -10.818486 1.4720861 7.416037 17.143593 -2.2700162 -9.947535 -1.4919293 -0.14902346 0.104169704 8.540725 18.205427 4.4813576 1.5630202 4.577095 2.9545782 2.6470556 -2.8800173 3.44777 3.6270182 -5.527776 -1.5817337 2.371502 -0.25025466 -0.9631511 -1.6003443 6.2752113 11.264249 -2.5260773 3.046466 4.437933 5.954038 3.28937 -3.9364028 4.617695 -0.8515782 -1.5178733 5.252815 -2.7282984 -3.4877622 8.487373 -6.576463 3.6521103 4.6411023 5.3960624 3.3910139 -9.200479 6.106082 3.3952246 -14.046324 -1.97895 -2.7056894 -6.2543774 -15.01502 12.397261 6.069017 8.29025 -7.090843 -6.6505256 -2.7820168 9.612463 3.3104205 -3.7768724 -3.3304176 -3.5804 9.563937 -4.928341 -0.54278386 -1.3245541 2.093023 4.6846814 -3.0675182 0.87421316 5.694481 1.1461936 -4.6402216 -2.2909997 7.548538 -10.468456 -10.408023 -1.704678 2.8510056 6.113961 -3.0771675 -5.9549065 1.9838282 3.9096649 -6.0400715 4.537497 -6.433783 -7.7888665 8.93953 -7.62033 -3.6665082 6.069827 8.27027 12.100351 9.658501 -1.5894396 1.4311666 -3.9960086 7.7633924 -18.672747 15.038405 6.958969 -7.2452235 9.256758 2.0252242 -0.6232049 -14.32467 7.8619266 15.818383 2.9566736 3.4997573 -1.8645427 17.360895 14.799166 -3.9467409 -0.32732442 0.8040008 6.7712684 12.952449 -17.095535 -9.163023 9.97693 -6.486867 -3.0480874 -1.9846942 -0.25933194 -13.3033285 4.0197797 5.32216 -2.6536412 5.7536817 7.693649 13.935614 -8.794608 -13.229521 7.724688 -2.169158 -5.245732 3.1160147 -0.96852547 14.709239 12.144256 -9.742926 -1.681178 2.7600806 13.833423 2.1322331 4.454997 -4.665357 -0.100428 8.389211 9.681445 -1.8410579 0.57579243 -1.3134073 -0.40430978 -14.298981 -2.1709788 0.37587142 -3.6668837 -9.050922 0.25323626 -1.1965653 -0.26030365 8.974342 8.943117 6.457487 -0.90019846 4.3375907 5.532918 11.790087 -3.824324 3.8996098 3.2372243 2.0563748 0.776953 3.9474146 10.746727 -0.85621405 -0.5793277 4.6630745 -3.7204657 6.4773374 2.5600216 -0.15248844 3.093423 0.72104377 -3.8848212 5.2693787 0.44140154 0.42529887 -3.9483335 2.9320464 0.84481066 2.6000762 1.4474026 -8.385106 4.5486975 -5.978001 -1.9677968 -1.5178704 2.048164 2.714991 3.8307002 1.8850248 7.130714 2.1171598 -5.0146422 0.37653932 -1.9711356 3.1257987 -5.396828 -8.1389 -10.22201 -4.1422963 -1.1811397 -5.078954 -2.231867 0.40677696 2.4890692 -0.7612922 1.6994709 -5.3521624 0.006801471 4.519478 4.5122285 -3.2319098 2.9622793 1.8849461 3.474209 6.170126 -6.7242384 -1.2992785 -3.0220058 -4.7939773 -6.227088 -5.2282243 0.08057712 -5.680705 3.4781904 8.126175 3.7146628 7.284219 -2.3122652 -1.226158 -2.3588912 3.56842 9.287569 2.6908607 6.3797054 0.7225894 4.0559735 2.6915793 -0.5928142 -12.007839 4.375152 -2.889373 0.6530875 4.2411923 -3.116396 -4.2958574 -0.780771 9.778871 6.8999324 6.812086 -0.17552316 10.525114 0.79196024 -2.1898196 -12.549568 -0.027600348 -0.8633143 6.093014 5.5223026	1-O-(4-oxoretinoyl)-beta-D-glucuronate is a retinoid glucosiduronic acid anion that is the conjugate base of 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-O-(4-oxoretinoyl)-beta-D-glucuronic acid.
134814708	0.02215676 8.024538 -2.1528401 -1.2483007 -4.80171 -12.286142 -13.0919285 -2.8782904 0.4095443 4.617172 10.683325 -10.172584 0.18919261 18.797014 5.623501 2.319207 11.161906 1.554803 -13.059549 11.119483 -1.7677374 -1.3719298 -3.664747 -7.1724477 -5.9771104 -2.002844 -0.77590775 16.386189 -2.9705591 -5.398299 2.913005 -3.6444364 2.4996305 8.317358 6.448759 -0.046465516 0.94332856 5.249173 -2.5531414 -3.77893 -4.060873 7.9822125 4.124129 -5.902273 1.3613763 -11.267246 6.3332143 -6.1799965 3.0905545 3.4508903 9.948676 -9.246758 5.6497936 1.3147323 -0.030695014 0.7938219 -6.5988336 -1.0506182 -8.067664 -2.480873 0.22911339 -2.5517702 -8.044592 14.23703 -1.1958823 -4.9237685 0.31394547 1.7262038 2.091794 1.2792547 -1.72608 3.526735 -3.200487 2.3858702 1.0569425 -4.484683 -13.849494 15.954489 10.265655 13.570597 -0.43607444 -5.237258 -1.0458336 8.005201 -0.62289494 -6.8700767 0.20468923 -7.065806 18.235506 -6.5085583 -2.829276 -3.922399 1.6414098 2.1171434 -1.5880269 5.9176702 0.9821691 0.15474968 -4.429905 -3.2539794 0.3748269 -10.972387 -11.050232 -0.9539925 5.4367394 6.512669 0.39535874 -15.2903805 -2.864293 8.309751 -1.8955024 -2.308779 -3.4006495 -4.0320296 14.536785 -7.2037725 1.3305194 4.78161 5.974884 5.3508434 3.0181592 -0.32480085 -4.2694297 0.8602089 12.676364 -16.15387 14.225049 6.4950285 -4.574883 7.433332 5.075424 -0.47270483 -15.8185425 7.500892 14.974229 5.105244 1.9651169 -0.5341415 4.657632 11.9490595 -6.1835175 0.24611746 -0.6762612 1.2157984 12.686023 -7.586573 -6.1064444 6.720398 -6.734707 4.5574136 7.30734 -2.2484813 -16.763424 2.7491953 0.59893036 2.1630135 7.0623574 3.8585734 8.619037 -9.23595 -12.581927 0.38781458 -8.63436 -2.770653 1.4956506 -6.3228035 17.909964 11.010591 -10.557465 -4.6615214 1.5428143 3.9772959 8.887725 2.1886568 2.0222054 -3.2776644 4.3402033 11.070797 -6.226228 3.5478048 4.4155984 2.4203434 -9.552975 -6.4472256 6.4718843 -6.5654216 -8.682424 4.2018886 0.31446394 4.2835703 8.732635 -0.61076653 3.2458847 -2.6969552 -2.3909798 2.3891435 6.629435 -4.4413986 2.6856933 5.289464 7.783022 -5.447703 4.012697 4.527723 6.7737203 3.819007 3.003522 -2.9983823 5.963543 7.2773466 -0.21315435 3.0512252 -1.1621206 -2.2706642 3.5538821 4.430466 1.9141936 2.1658716 -0.71242154 -1.9934049 8.359171 -13.729341 -5.8785195 -1.9767091 -10.049926 -5.6282697 3.1466913 -4.9089847 2.247397 0.08432265 7.5567756 10.315953 3.8429024 -2.020792 0.005172111 3.0105677 -1.375146 1.5617893 -3.8100398 -3.2943017 -2.8195758 -8.425493 -6.540438 0.9792272 -3.6318512 -2.956798 3.713105 2.4384406 -4.569193 -1.54778 3.6066868 8.709941 4.6595197 -2.23522 -3.1032705 3.4957054 1.831397 -8.580767 0.116360545 -4.3065243 -4.068319 -3.5116508 -8.4328 0.03857948 -10.436495 -2.406303 -3.9749596 0.98745096 2.7237904 5.0169067 2.3148081 -9.410326 0.51584345 13.58869 13.762372 -5.2189374 3.3964944 3.649736 -2.7277606 -5.5688944 -16.183283 -7.120646 -11.724052 7.893715 3.927694 -6.9278507 1.7861814 -2.004412 6.5645413 -0.8384793 1.7704315 0.3211041 17.172768 -4.0644484 3.390428 -8.912455 0.5288153 -2.5129435 2.8827708 10.935769	Rauvomitine is a monoterpenoid indole alkaloid with formula C30H34N2O5. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, an organic heterohexacyclic compound and a benzoate ester. It derives from a 3,4,5-trimethoxybenzoic acid.
90659211	0.3361761 3.2462702 -1.1136914 -0.37336266 -1.2640097 -5.109689 -3.6286204 -0.60949355 1.0637686 3.3494804 0.7016869 -1.7754626 -1.2323533 5.8764544 1.3522453 0.12224214 4.5528283 -1.1931969 -6.3457026 3.5028918 -2.709185 -5.0535164 -4.7138834 -1.9715841 -4.1921525 0.92168343 1.0353252 5.8932605 0.065056786 -2.44623 0.93400633 0.0696207 0.0969 2.6963143 6.5967407 0.41512388 -0.29474732 3.359269 -1.9489102 -0.055988178 -3.5642934 0.6111884 3.176813 0.36435407 0.20095202 -2.5134814 1.3690243 -1.1298465 -1.006622 4.328642 4.143436 -1.9595499 3.8988097 -1.0331223 2.6375692 1.6966355 -2.4342072 1.9408836 -1.271324 0.84145397 1.4426545 -2.3858166 -1.825614 4.062454 -1.5180196 0.63810384 1.126919 3.1230707 1.3553 -3.6438582 -0.61054593 2.5936267 -2.7624962 0.65962714 0.7811274 -3.015486 -4.890632 5.312544 2.0489428 3.3142977 -2.7122438 -1.6074888 0.6973448 2.7866366 1.0893362 -3.9372454 2.5907595 -2.1479034 5.046445 -2.486281 -0.31585014 0.18963295 -0.057473347 1.1748645 -2.666725 0.097318426 0.4025858 0.37225738 -1.0128045 -2.003735 2.580399 -3.4768147 -5.413829 -0.3792528 4.496938 1.4592893 -1.7419102 -2.3897796 -1.3710043 1.799982 -3.062492 0.67933017 0.74342716 -0.8206613 4.0344872 -4.533532 -0.013862513 1.8341699 3.8377063 3.178699 1.9304698 1.0677296 -2.189794 -1.8101408 3.771042 -7.152978 6.9727125 1.6818682 -3.7045372 2.1010437 2.0324645 1.4346316 -4.67623 3.2105515 6.295813 1.6933806 2.6216512 -0.47801936 4.24997 5.015715 -1.8425559 0.22113568 0.38296402 1.8851255 3.0205617 -1.189135 -2.134963 3.7845037 -3.6033983 -0.41370693 1.2529662 -0.27557522 -4.5619335 0.88369536 1.7207676 -1.0765672 4.617672 1.5250902 4.094161 -2.4368603 -5.6029687 2.5889812 -1.5309912 -1.0349395 -1.3271487 -0.9550726 6.145631 2.2456908 -3.482531 -1.254561 0.033477932 2.8216794 2.390996 0.3664229 -1.7418445 -1.2257302 0.87582904 3.2949078 -0.318269 1.4246051 -1.6368926 1.749256 -4.470414 -1.9961747 0.81025594 -2.638597 -1.7943636 -1.1685617 1.5301374 0.3460354 3.3798006 1.7090772 1.8638135 0.4105477 0.8122948 1.1130767 2.5768607 -0.4053691 1.9275802 2.515068 0.8713412 -1.3509392 1.3901858 3.7485821 2.481644 1.9430546 0.6299808 -0.18076701 1.532619 2.6127474 0.9014747 0.24668993 -0.51753795 -2.7099884 -0.5659838 1.1757293 0.97882116 -1.2314994 -0.49238467 -2.2661264 0.6345782 -2.4237733 -1.0374482 1.6115665 -0.53884745 -2.8209481 -1.7739942 -0.68561053 -0.07943781 1.0353267 0.45508093 0.11696519 3.5931516 0.2482191 0.26250392 -0.1797769 0.8786142 0.18994635 -2.179966 -2.5134504 -2.9531302 -2.354205 -2.3257027 0.7143241 0.1436775 -0.25208694 -0.006475657 0.9573369 -1.5108658 -2.932764 2.0809033 1.4766043 -1.2205359 2.9215312 1.2394122 2.3979833 2.4777029 -3.881824 -0.7548518 1.7087955 -3.3101268 -0.7150033 -1.7358601 -1.9720837 -3.9850903 -0.8747668 1.0768584 0.11202435 2.4621127 1.5954772 -0.8737611 -2.275326 -1.0615777 1.9967546 3.7171175 -0.02055899 0.1919052 -0.18152735 0.14233847 -0.8883402 -5.3895946 -1.5073987 -0.16370982 2.3429668 1.2424796 -4.250151 -4.1618676 -1.5997537 4.556778 2.2035885 -0.9971889 -1.1544327 6.5614133 0.1562152 -0.38910514 -5.040065 1.2666408 -2.2905166 0.089700855 2.8083827	7-deoxyloganetic aldehyde is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and an aldehyde. It derives from a 7-deoxyloganetic acid.
46906071	-4.1409383 19.744926 3.035811 -38.7129 -3.8634965 -37.237446 -5.1595726 13.972614 -19.112448 6.3803687 21.038109 -28.994965 2.2467759 -14.061187 -8.095362 -21.49979 2.6922987 -6.716541 -32.5275 19.97516 -37.82934 -24.750853 -8.898318 -34.266766 -17.877861 9.666548 26.272202 20.081974 -16.625036 -30.69394 -2.6945424 -16.813725 2.1732092 34.430485 10.702437 25.639399 2.3300772 22.894121 -0.8083113 42.21294 -14.396929 -1.3222599 -8.357659 -7.4861727 -45.15353 -4.7430525 5.1221323 9.24037 -12.692666 28.792154 29.091436 17.035242 6.796507 22.482557 23.90221 -1.5192945 22.080889 5.1625614 -3.5981963 -11.947843 3.5820372 -18.778715 29.668268 18.118534 -22.057276 17.899525 25.692533 10.850135 6.7865553 4.542026 1.0117856 28.66667 -33.268024 3.084341 -18.01854 -4.278526 -22.25581 -3.1113353 9.552803 26.052141 -31.214893 -23.302927 -15.58281 24.930744 24.68686 -19.075111 0.6080879 22.396189 31.48297 0.88521016 -7.9864907 -2.1520824 -1.5471725 24.109222 -2.5683954 8.932852 8.742446 -3.6547158 -19.334219 11.569338 12.490388 7.590693 -18.031351 -21.272928 -3.6481385 -11.182121 -18.951052 0.32660097 -3.222351 34.010517 -30.662218 -20.849644 -29.925573 6.237942 4.5017014 -11.268999 4.4952574 25.911022 6.386502 26.62615 18.110573 -6.127055 -21.247662 -6.6024294 20.85669 -36.17717 46.829674 47.089676 -3.8035443 16.826534 46.069843 1.2025294 -33.535564 33.340374 28.678082 -7.808782 -12.949803 -6.512713 56.42484 -0.4185634 -8.295636 -13.694743 8.79071 32.336266 41.29048 -55.439484 -8.63404 22.137085 -29.426115 0.15168321 9.831548 -8.951012 -23.618765 17.277712 -4.7021837 -5.3056574 31.791512 20.845226 36.207577 -18.646603 -44.304893 0.8503023 -17.61804 -28.309475 10.214342 -28.53303 50.62487 16.706898 -27.509878 2.8830392 -10.257929 25.248009 14.283252 8.320179 -0.3866958 -20.896576 55.65765 44.113438 -47.339024 -51.362053 32.376892 -7.1929183 -22.318014 21.595482 29.266747 16.039343 -18.185587 10.817361 17.05278 28.645023 37.16045 30.836124 9.532916 -25.04885 -9.4426 0.31984225 21.15415 16.019983 6.244958 -4.5401244 -22.022915 -14.640098 9.544546 27.24319 -8.809991 -11.258563 21.744074 15.864011 21.986153 21.43449 6.377128 4.4326525 6.631994 -7.290584 18.140234 17.116951 -37.985756 -1.2965999 16.156025 3.0731435 5.3457212 15.180674 -26.006624 11.469621 -42.582035 5.6341076 -6.160192 18.198938 -27.927393 19.658842 4.0623717 14.876986 -34.900394 -19.303795 14.035787 14.3527975 19.890036 0.78545225 -8.122259 4.125909 16.537788 8.104875 -3.110863 -3.2675853 12.570728 -18.345385 1.4325088 -3.6085496 -25.928347 11.279771 36.121758 16.909025 0.5004212 13.705034 -19.81764 -0.24484849 35.92284 -11.895433 9.513897 -8.300622 7.626962 -27.862099 -10.382589 1.5976809 3.4400458 4.109785 12.517779 15.633736 29.389118 -20.13213 -6.000406 -0.007980768 17.978313 21.814144 38.32302 -7.5599117 -7.860135 3.793034 -11.412019 -4.8914037 -29.30667 7.7877145 -3.8894675 15.401817 32.077576 2.0985427 1.7638649 2.321181 17.92519 -7.403354 49.147 -5.7507 28.263218 -18.318075 -7.0765867 -36.819786 4.4924912 5.5738344 23.989088 16.906534	Ac-Asp-N(6)-[(2,2,2-trifluoroethoxy)acetyl]-KATIGFEVQEE is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2,2,2-trifluoroethoxy)acetyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
101689465	3.3291993 8.808994 0.5407643 -3.8881857 -1.0172962 -6.603384 -5.0605435 2.8271945 -6.5643024 6.015483 7.674308 -6.970902 1.7632495 2.8498397 1.6320484 -3.6370118 4.262063 3.7253063 -13.347677 3.7710764 -2.9922855 -4.844487 -2.056117 -9.173383 -6.272013 6.773969 3.003125 10.951115 -4.457199 -6.7797947 0.1380536 -4.574392 -2.40528 6.303383 12.402575 5.6455297 -1.6430217 8.728406 -1.4411696 4.053297 -0.3407811 -5.054188 0.09896177 -0.19842972 -9.127871 1.3384072 -0.93387556 2.5294652 -1.4265859 5.751253 6.888975 4.2504344 6.7303877 5.4770308 3.1829984 -4.178099 -0.90913314 1.1189553 0.5578251 -4.602278 1.1010199 -9.6432295 0.33732474 10.913811 2.1282406 -0.6089895 2.6399875 0.42287463 4.0484133 -8.023241 3.7383657 0.59612584 -5.709042 2.1079643 -0.3468336 1.6154239 -4.8967724 8.035499 2.5319154 1.6680572 -5.059304 -0.8370032 2.4139583 8.830638 2.3853467 -2.4286225 0.20790285 -0.32372734 9.966063 -7.219007 2.3485394 3.1656256 6.689421 -1.980509 -1.3126998 0.49392593 -0.26805776 0.11061968 1.2460389 2.3424373 4.8307414 0.09981173 -6.7586694 -2.1640537 -4.067428 5.6883955 -1.536139 2.1000986 3.4077914 7.117566 -5.278914 1.1486212 -9.306973 -4.70341 0.82987607 -0.2216268 -5.814295 6.1347556 6.0026374 9.124757 10.583431 2.1550364 -0.77132386 0.9310372 7.408369 -16.267294 9.595388 11.446705 -5.5767875 8.066537 9.261518 -4.706486 -5.193075 3.5351481 9.302972 -4.096462 3.246462 1.5976 11.79108 3.537684 -2.4203115 0.44854045 2.4052403 6.518013 9.496762 -12.837936 -4.184331 9.266754 -7.7771654 -0.051242854 -0.2412457 -1.9557531 -10.136256 3.1715605 -2.1784978 1.438059 2.748354 9.669004 13.416166 -3.4685252 -11.2806635 5.003693 -1.5659407 -5.658418 7.243941 0.40656528 6.7771935 8.546292 -3.7764657 4.849263 -0.120515935 8.65852 0.31163418 1.4487281 -2.4944036 1.853115 11.494555 4.924303 -5.721853 -6.12774 -0.25432754 1.9716604 -7.5669565 0.2346513 7.0108533 3.0072799 -3.3759828 -3.5297437 5.435214 6.4847126 3.0598912 10.030695 0.31652588 -1.8208342 2.5254889 5.5485125 5.09875 3.6276045 5.5861955 1.943377 -0.78856623 0.88724816 1.8318067 1.7973542 3.433265 -4.751014 0.13882677 -4.716603 2.70646 -1.578896 -1.0524168 1.5262455 5.4634895 -9.268489 3.101185 -1.539181 -0.7459699 -5.690234 5.6369205 -4.4959846 -2.623728 5.972304 -4.123365 5.5789156 -14.029076 2.4350755 -8.619801 0.4329772 -4.1286216 6.4643054 3.1173468 0.96127605 -0.08031553 -3.954895 2.3209605 -1.2774944 9.384749 -2.2377486 -8.039933 -6.853005 -2.6588056 -2.2401805 1.2584356 -3.0294454 2.8644538 3.4444876 -1.7773141 -2.1310496 -4.7135267 7.564395 8.339764 1.6925198 -2.0550942 4.0726933 3.6732903 -3.3357074 9.028358 -4.35943 -9.158203 -4.6211967 3.0666704 -5.1386 -3.2699502 -4.0081925 2.3445513 2.1181605 7.182333 -3.9193614 8.007741 -2.6576154 -4.2506943 -1.4160172 0.13735956 0.7296216 1.5377544 11.3632 -1.3135065 -0.47963887 6.2245483 -3.6967528 -6.408778 3.9809587 -1.5162287 1.9042574 7.2021685 3.97305 -1.4108016 -3.24779 8.528773 6.184949 5.076078 0.39405555 6.9907994 -1.9129544 2.7406678 -3.932516 2.5441933 0.376504 2.190218 3.0182555	11(S)-hydroxy-14(S),15(S)-hepoxilin A3 is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an (11S)-hydroxy substituent and a 14S,15S-epoxy group. It has a role as a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a trienoic fatty acid. It is a conjugate acid of an 11(S)-hydroxy-14(S),15(S)-hepoxilin A3(1-).
123132017	-6.082208 21.075737 7.0676284 -5.5977273 2.7048423 -45.717274 6.9752245 7.3986707 20.845196 10.792483 6.9666367 -14.556057 -15.007812 6.188641 6.1276546 -6.4945126 9.646905 -15.184509 -53.195656 26.94459 -18.304846 -35.94897 -26.252789 -17.819296 -20.36379 5.5146055 7.353664 19.239473 -1.866493 -19.111681 4.687803 -7.2649374 6.220607 22.322481 35.16536 7.398769 -9.98209 29.331282 4.394418 3.490333 -20.240044 11.725868 -6.711597 -3.7985878 -17.508223 -0.88464606 0.49700278 14.524106 -4.0628657 40.461105 22.897583 -5.270228 20.680828 11.046454 36.132156 -6.266209 -4.3306494 18.628996 -10.591233 -11.673541 9.139854 -17.931786 12.2287655 20.29065 -17.072672 6.1027517 15.102862 4.9561987 6.242634 -9.36866 3.7122529 13.293347 -32.3021 10.935745 -4.7005105 -9.5720005 -40.353428 23.57029 0.6594118 9.778266 -28.490208 -17.695389 -13.084377 9.383498 12.171724 -10.450539 18.292877 12.007176 27.176987 -6.792393 -6.647175 1.8584118 3.7212522 13.877141 -9.71558 -4.3414874 23.446499 -1.2130967 2.9126604 -4.135792 25.711123 4.3405333 -31.124157 -6.610516 7.6122127 2.4622352 -4.537102 -0.87312686 5.402083 21.195913 -19.976702 6.1698136 -4.5262117 -1.0196985 30.034895 -17.600145 -8.153308 12.621501 21.720848 19.602612 21.517914 8.548029 -31.207047 -7.1114383 17.132502 -43.625538 44.674194 26.763247 -22.38833 22.443493 9.253531 10.885429 -33.990154 40.77628 48.6361 5.6821704 10.69379 -3.75691 48.54361 28.21709 -14.335603 -2.1139944 3.313649 16.86178 54.175613 -30.8769 -15.066068 45.431812 -30.553814 6.083885 19.688732 8.840801 -28.738525 10.193701 0.05407986 14.954061 43.0076 29.52007 48.077713 -11.251791 -44.570515 -0.20523767 -28.11792 -6.0602055 14.116653 -11.961568 61.16657 21.409975 -29.72207 3.5800328 19.111938 26.994402 21.235374 -4.380029 -8.274197 -5.1918545 45.400867 33.816116 -11.3985 -13.755867 -15.49339 1.2421182 -23.526506 2.7222 10.898617 0.28728712 3.6562538 -14.279973 10.881931 1.4263841 21.055859 18.496084 9.171767 6.351097 -0.4075957 14.917202 7.847057 4.161249 2.602663 3.2075374 -12.743846 -7.2097144 15.466736 31.831905 11.917745 -2.051777 -0.39587408 0.50904375 1.5764868 18.798986 4.355035 -7.862529 -13.260369 -8.061411 -7.9678373 18.754534 -11.853449 0.2745245 20.890089 -7.683443 -7.1465135 4.540325 -9.632474 23.009758 -19.71859 -17.441263 -24.281404 11.782119 1.7664734 15.617805 -0.7224928 10.207224 -4.9197636 -1.3287361 -2.7648098 4.2484293 25.330095 -2.4803824 -30.401707 -12.545351 -0.8087061 0.7123872 1.6942344 -10.568416 20.870728 -0.23071894 1.5171579 -16.51604 -8.078908 -1.1349356 13.243341 8.753794 -7.7551107 10.59775 7.028061 14.345957 2.8692994 -35.297092 -10.993104 6.4133487 -9.421738 -17.105724 3.8957229 -7.2143607 11.157405 -8.168251 16.041098 10.933809 22.667767 -12.273841 0.008628741 3.4880908 10.208761 -1.2905111 35.19342 32.28203 -8.910178 -23.237816 14.077824 13.046478 -1.6406248 -7.4156003 1.8820674 0.73127216 23.953041 -21.699324 -5.917474 -6.578332 24.916552 3.0537767 21.86182 -19.381227 36.687344 -10.914341 9.521621 -36.28021 -11.95897 -4.522016 20.911562 14.068819	P-{alpha-D-GlcpNAc-(1->3)-[D-GroA-(2->1)]-alpha-D-GlcpNAc-6-yl}-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA is a tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-alpha-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage. It is a tetrasaccharide derivative and a carbohydrate phosphate. It derives from a D-glyceric acid.
71627294	4.773077 7.3717265 1.4004897 -21.0316 -0.04698457 -13.79278 -1.1561687 11.479526 -7.821557 6.1466703 9.698689 -26.235064 -0.102920085 3.579675 -4.7433167 -10.375132 -9.924421 -0.5147666 -15.670049 3.2302654 -23.241568 -10.433196 -11.713563 -22.667898 -12.667933 9.374668 3.2083702 25.337662 -12.724341 -13.196147 0.82953304 -9.072328 -9.526353 14.200489 21.031767 11.482956 -7.4350834 14.677151 -11.258767 10.270423 -1.5304884 -15.528479 -4.8846316 -10.478223 -23.56244 -0.40430504 0.8181368 6.5137215 -0.2830167 15.123092 15.137045 0.36554575 7.9320536 8.571329 10.925973 -11.788651 6.938258 -2.624203 -3.3648455 -8.534054 -5.8432937 -23.316956 13.31083 27.021328 1.952576 7.8261104 9.339749 -3.0919626 7.3085804 -2.2897673 -1.3992834 8.092401 -18.035713 5.6632795 -10.322017 2.178235 -10.905351 15.7379055 4.5379133 12.738664 -14.797103 2.5404124 -1.3990121 9.969394 4.18417 -8.891197 14.094528 8.925162 30.65263 -4.378248 -2.8347597 4.5213547 5.00513 -5.459406 -4.9026775 9.923433 -0.0800226 2.120102 2.53521 12.382044 9.074163 11.086594 -9.072345 -6.6191645 -12.910225 3.4799733 -4.5862894 1.3519615 -0.9754953 19.813513 -13.718637 -6.0106063 -21.153502 1.4743974 3.9443007 -1.7567887 -1.6204845 5.9881186 11.645569 19.812325 20.776487 8.773116 -15.67805 4.7277102 0.81087327 -27.152319 23.339516 28.502054 -2.9888256 4.5280013 28.808151 -10.426372 -16.130291 10.34775 9.525726 -4.521402 0.6767978 7.319836 32.421036 -5.43017 -13.899813 -0.17476632 -0.96208805 12.809881 17.591997 -31.513403 -3.0258934 16.940285 -15.102883 2.8189309 -0.062387288 -1.3340185 -21.554409 10.032556 1.3452635 -2.8751576 10.036945 20.541353 21.067213 -0.6421421 -15.135542 4.582259 -9.767251 -19.954807 5.60711 -5.328479 14.167741 11.966328 -13.429376 8.2364855 5.697138 22.421618 -5.690756 0.452416 -8.236526 -14.216353 25.60587 15.657729 -22.862852 -35.03215 8.808743 3.9931483 -7.140568 4.081615 13.590903 10.3128605 -2.3233776 8.494066 10.0813465 20.271828 7.4784064 29.61378 -7.5140624 -9.895761 -3.1265671 -2.2401855 0.24409053 9.75675 5.047363 3.6494007 -13.073701 2.1306534 8.739064 15.019968 3.472705 -8.368995 4.2899666 -1.1463085 6.615029 6.374452 -4.981572 -9.094381 -5.997456 -11.078057 -8.301318 2.4710248 -6.880915 3.880803 17.88163 -2.2967694 -5.9991293 4.4462533 -10.484723 5.70098 -34.264626 0.0054018945 -11.000303 4.2817197 -11.963026 15.823687 3.4789152 7.9020624 -11.816313 -12.454875 14.765784 -4.090873 20.257912 -2.387251 -4.061797 -1.002556 -2.9053125 5.292404 7.62051 -9.028717 12.257743 4.393694 -4.1280713 -4.758 -9.39792 5.9635234 9.778957 1.1978292 5.55418 6.775983 -2.1507425 -3.9845748 8.422003 -12.6225195 -4.17208 3.627667 5.1109076 -4.9980507 -0.5300685 -2.0366511 18.25377 7.573658 5.599729 -1.7978333 12.905361 -7.557156 -4.539171 -9.6300125 3.1234744 0.29717535 20.45956 12.272503 3.5503688 -3.4768898 6.641237 -5.939805 -10.810852 -0.9610497 -10.107103 1.4994502 20.830042 1.957287 -5.7864943 -3.8354254 11.4604435 5.5991483 18.573868 10.194955 14.167574 -14.610782 -1.1995785 -23.36736 -1.5387812 3.5948923 5.1525517 10.310151	2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-) is an anionic phospholipid that is the conjugate base of 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine.
6603868	-0.6408108 3.1620502 -1.1349733 -1.7745501 -2.350944 -5.3743253 -0.27966362 1.1978679 -1.1055291 0.09206159 1.9431309 -4.384123 0.1244328 -0.5802725 -1.1973472 -0.30390075 -0.7559291 -0.5820985 -5.9309416 3.1037607 -3.0523577 -4.091423 -0.9051793 -3.0241158 -1.7864237 0.8579057 0.6961896 1.0482975 -1.35822 -2.9362438 -0.22013983 -1.4860842 1.0863552 3.2338035 1.6813686 2.8868935 -1.3769953 2.1735168 0.11996755 4.202775 -2.4417698 1.1488794 -1.0147834 -0.9055657 -3.0255845 1.0865301 -0.24890593 1.1635017 -2.3372116 2.366121 2.6957653 1.539171 -0.8137748 1.6379148 2.3090103 0.9422104 0.418183 1.345104 0.29457715 -1.6381087 -0.6424664 -3.033821 2.5465417 3.7652874 -3.094767 2.0962174 3.0234644 1.6659307 -0.56743705 1.2040224 1.8772283 2.9969664 -2.7059858 -0.7010838 -1.8042682 -1.2761153 -2.1400352 0.49628413 0.100053936 3.3358557 -2.9768906 -2.3689537 -0.44022465 2.5215466 1.4332582 -3.3663201 -0.9639733 2.4458175 2.6706624 0.53281915 -0.5979561 -1.5325485 -0.8410003 2.766327 -0.41936085 2.3809485 0.5358068 -0.7697207 -2.816175 -0.08491734 2.386122 -0.04346118 -2.1462843 -2.530175 -0.043912545 -1.9526514 -2.6008413 1.6090181 -1.2911553 0.24110556 -0.38201752 -2.6254482 -1.8840234 0.13616154 0.8232529 -0.9087132 0.8156602 2.4481494 1.5933645 2.2649574 -0.02312608 0.37293392 -3.2858877 -1.1357805 0.12374951 -0.84097695 3.6656995 4.3873296 -1.7617425 -0.8267568 2.8089337 1.6970199 -2.940446 1.6278653 3.954201 -0.37619823 -1.1457292 -0.03350866 6.319881 -0.6217891 -0.68738616 -0.07282242 -0.07873669 2.3074794 5.393962 -5.079443 -2.0443797 2.1773317 -0.4924085 0.701405 0.6910436 -0.6878933 -3.5779245 0.97075033 1.3375666 1.8611155 4.5224586 1.8892028 1.9242758 -0.7148525 -2.904494 0.28247675 -0.33991647 -2.035969 -0.09564756 -2.932259 5.959998 1.4766227 -1.3906083 -0.35690388 -1.059238 2.2943225 2.1048841 0.13251951 -0.9897388 -0.17504407 6.516372 3.6772194 -3.0315201 -4.2553163 1.4315419 -2.3039691 -4.647756 0.8706917 2.710723 1.7822921 -1.4894551 -0.7223524 2.6047478 1.3397893 3.4317513 2.962601 2.3670309 -2.3640516 -0.55061156 1.0685446 2.2322705 1.1385989 0.09968435 -1.9861975 -2.7606196 0.6627054 1.1123235 1.3928967 0.3800298 -0.7309343 1.8265398 0.3890099 2.7920375 1.5830029 2.124589 -0.008272439 -0.3628655 0.9908496 2.3911452 1.0750155 -3.173037 -0.4694925 3.4417713 -0.34324676 -1.2596067 1.1968024 -2.0488183 2.4899983 -5.0339766 -0.007129103 -2.7744386 2.0754712 -2.6238317 2.4089491 0.84337187 3.216629 -2.6460145 -0.5255479 0.8475115 -0.24663426 1.098474 -0.44397092 -1.5021782 -1.4012626 -0.44217572 0.32914507 0.094681844 0.6521667 1.3080597 -2.4842489 -1.4979527 -0.97454774 -2.0766377 0.02409248 3.319257 1.4268116 -1.7821367 2.3520904 -1.1475786 0.396082 1.9705127 -1.9875635 0.9590611 1.4910483 0.07058808 -2.878215 -0.14508812 -0.52577573 0.08657431 0.43334424 3.1879377 -0.0100714415 2.2942452 -2.7576632 -0.2146104 0.1662764 0.29785997 1.9400017 3.558053 1.3047653 -0.75220525 -1.7128475 -1.275365 -1.0698773 -1.8897551 -0.7168491 1.0737896 0.8336933 3.3475013 -1.4734175 0.24096677 0.83746547 1.6560495 0.1191653 4.565213 -2.7960904 2.7139938 -3.2639737 -1.7906094 -3.6153753 -0.82915914 -0.20340489 3.154755 1.4982988	(3S)-3-hydroxy-D-aspartic acid is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has S configuration. It is a conjugate acid of a (3S)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3R)-3-hydroxy-L-aspartic acid.
71581077	3.0818675 7.938902 -0.45329446 -2.7097666 -0.25026166 -7.3048224 -3.6699414 2.7698288 -1.5304053 4.375105 2.6529958 -5.9340653 -2.0884695 4.3031297 0.68406886 -0.94015676 3.9367495 -0.065556854 -12.495751 4.9311714 -4.485892 -7.9106593 -3.9855866 -6.567247 -5.787318 5.8623943 3.1082497 8.597214 -1.8199887 -5.711052 0.350724 -2.887102 -0.12580702 6.921373 10.46061 2.9695494 -2.1040199 6.960654 -2.5156622 1.7771131 -3.9828722 -1.3740132 2.2145813 0.68360054 -7.291605 0.06511366 -0.89569974 2.676267 -0.3582723 6.7817516 4.7121024 0.40059313 5.5233884 2.6290503 4.188034 -1.5578543 -0.06161487 2.0429778 -0.38511676 -3.0787997 2.4860551 -7.528616 1.9088776 8.832029 -0.012194067 -1.9709874 1.9257927 1.5144863 2.0283592 -5.9570413 1.6000922 3.0972104 -6.173731 2.1273475 0.7025198 -1.0458102 -5.768969 6.9553747 1.3271484 1.3363593 -5.203902 -3.3945737 1.1694486 5.5640535 2.1943622 -3.7084548 2.3499322 -0.24532227 7.9084325 -4.755382 1.821319 2.0572584 3.4597025 -0.74153924 -0.84827983 1.2063338 0.4766662 -0.6489635 0.3612849 -1.0315797 4.103334 -0.31134313 -6.7319355 -2.8363686 1.587207 4.3914623 -3.0624263 1.474097 0.76616526 6.3239436 -5.240946 0.18644446 -3.5328279 -2.3888254 3.756849 -3.4357471 -2.5317974 4.7432017 5.3978643 6.0223765 6.446184 2.3272467 -4.783327 -0.36960873 4.2440724 -11.501073 8.234848 7.6748223 -5.9550624 5.1303177 5.462504 -0.3716692 -6.514764 4.3549786 9.445334 -1.4731416 3.2044547 1.6656593 10.079659 4.214244 -2.1030085 0.4949881 1.275631 5.4454823 8.561529 -7.8654447 -4.5994177 7.8673143 -6.3295207 1.8326287 1.7035055 0.07322441 -8.403861 2.0129454 -1.5961503 0.97055644 7.206868 8.138175 10.819786 -3.5894582 -11.2610655 2.1974733 -3.0500107 -4.227288 2.499259 -1.0404924 10.202959 6.047142 -5.387032 2.329753 0.8801428 7.8485427 1.3900143 0.25615108 -2.400638 0.8931623 9.069962 6.6296463 -3.8347147 -3.9581857 -0.8903254 0.6448008 -8.161394 1.0807157 5.13119 1.6648109 -1.2364671 -4.2563357 3.9959836 4.3657966 4.1024966 8.096 0.31457877 -1.3062367 0.8534881 4.97537 3.8238323 3.272678 3.6972663 1.7828139 -0.2519509 0.16388439 2.1572814 4.316434 3.1230211 -2.283799 0.28286773 -2.8564024 1.9576116 1.3084805 1.594705 0.59436154 0.9320369 -6.5343256 1.2720963 1.1668682 -1.7611406 -3.8227527 3.2661712 -4.232687 -1.0263846 1.1233863 -2.262984 5.640571 -9.035576 -1.6741796 -7.0879908 2.2268336 -2.2782986 3.778564 2.4576561 -0.24776815 0.17586216 -1.3677129 0.6107147 -0.77084905 7.763989 -0.3881943 -6.0231705 -5.480774 -2.487224 -2.185163 -0.49836856 -0.9119246 4.4498734 0.96827155 -1.2968907 -1.8619521 -3.396625 0.87470293 6.383187 1.490465 -3.2400022 4.3438616 3.4592774 -0.20317417 6.4184203 -5.43987 -6.8736835 -1.4994003 0.075711876 -3.9825895 -2.0444255 -1.9336761 1.6246355 0.9300873 4.985278 -3.4702084 6.0537906 -1.7392166 -2.6788723 -0.11345428 0.6580342 -0.7179673 4.744826 7.6200323 -0.9798852 -3.0181417 2.9345393 -1.5647237 -3.5342743 0.27610365 0.9259955 0.7413975 5.3931637 -1.797394 -3.3835177 -2.4686317 7.0399075 3.2643073 3.1052234 -1.7497113 9.438823 -1.9898969 0.35516655 -8.206635 2.0772734 -1.3926433 3.619013 4.1451077	2,3,4,5-tetranor-thromboxane B1 is a monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has a role as a metabolite. It is a monocarboxylic acid, a thromboxanes B and a secondary alcohol. It derives from a thromboxane B1.
72669	-0.72419345 3.963786 -1.7849913 -2.286456 0.5852164 -4.5187907 -5.167691 1.3992763 0.6949156 2.251298 2.9975386 -4.197328 0.19139142 3.162495 1.8735224 -0.30136642 1.4073025 -0.113428414 -6.6681404 2.2284203 -2.0202422 -0.9145894 -1.8751737 -1.6143119 -2.2527056 -1.9182494 -1.9209017 2.9738822 -0.43687263 -3.4100192 1.5663587 0.23570135 1.5229006 3.0521138 2.3208578 1.8704504 -0.06385143 2.214949 2.825173 -0.72594833 -1.0319504 2.149366 -0.7810912 -1.8154912 -1.9244252 -2.7273858 1.7049235 -1.269953 0.54455405 1.9091011 3.0727212 -1.0882888 2.0253077 2.6463146 0.29272404 -0.39952397 0.19130297 -2.3074305 -2.2739215 -2.4602613 -0.6540113 -1.1708969 0.576743 1.8312967 -2.63642 -0.032740057 0.32778987 0.9497558 -0.11413467 3.4547937 -0.10220511 1.0643977 -3.019595 -0.38951498 -1.5284833 1.1183637 -4.165905 3.409899 2.2678547 4.538945 -0.4344839 -1.8752851 0.8126635 2.400449 -0.52135515 0.04947605 -0.1059871 -0.8340062 3.3131044 -2.2505028 -2.849445 -1.8832254 0.24034026 0.69381195 -0.5045583 0.32886687 0.22387394 -0.3651235 -0.74307233 -1.594372 -0.7481025 -2.055622 -2.7315605 -1.978964 1.4169314 0.26605517 1.5947841 -3.1424744 -0.0061127357 1.7339642 -1.5842702 -1.7981386 -2.7492418 -1.5973898 4.2793417 -1.0814707 1.6749562 2.093208 2.9604712 1.2889855 2.3306108 -1.8756857 -4.20971 -0.092551544 3.7958407 -2.395286 6.6476154 1.0593078 0.03625983 1.808666 2.0469618 1.2440729 -3.8450105 3.7205296 4.9582596 1.4141133 -0.36107713 -1.047651 3.7385974 4.3088746 0.6225984 -1.0877649 -1.076988 1.6683998 3.5367684 -3.9459743 -1.9987266 2.9988852 -5.2906013 0.81153846 4.117925 -0.24293216 -5.8779984 0.8343212 -0.6450864 -0.38143945 2.9392474 1.3294715 2.9721246 -3.690515 -1.4236643 -0.9067717 -3.299873 -1.5483987 1.9172347 -4.172647 7.214777 2.7592108 -1.5362332 -0.6503814 0.5600193 -1.2468555 4.0101476 -0.48976675 1.9324162 -1.5693823 0.9669922 0.03800969 0.3637159 -0.3371181 1.5765989 -1.4983509 -0.23152076 -1.7474227 4.1109295 -0.30089092 -2.967036 1.4647928 -0.53149235 -0.22929873 5.950835 -0.61314446 0.08046667 -1.2940602 -2.2847826 -1.2862849 0.44910175 -2.0438323 0.5117496 -1.5815042 0.69880074 -2.2407627 1.7476187 3.4467206 -0.20675018 2.1653016 1.3606491 -0.57030547 4.635778 3.0551145 -0.744038 3.2654822 2.1063223 3.3704972 1.6375467 2.8639903 -0.32757595 2.435486 -0.41868728 -0.2407179 1.467417 -6.845029 -3.361558 0.652784 -3.5078213 -0.3395164 2.8945675 -2.5038772 0.8672753 -2.8856635 -0.12744078 4.4514117 -0.6853713 -1.6650935 -0.16505486 2.7672436 0.9438932 -0.6023817 0.940469 0.03497277 0.6423712 -2.6769438 -2.584399 0.69074607 0.078911945 -1.8024219 2.3532603 -0.12797813 -1.1767178 -0.9855426 2.1698163 0.5727449 2.0029447 -1.6144537 -0.4813966 2.3644774 0.735526 -4.0753508 -0.36765772 -2.3144379 -1.1201344 -1.5274849 -1.7056899 2.8881617 -1.166874 -0.012439758 -1.8630288 1.4878598 -0.29538697 1.6243216 0.07501814 0.34697348 3.3571522 2.903463 5.523511 -2.832993 2.1647434 -0.33775356 -1.4677148 0.36772305 -2.4719253 -1.9990412 -1.0057757 2.207081 1.6927345 -2.4085681 2.4399505 -1.86303 -0.2921734 -3.832469 3.203848 0.72816145 2.3685586 -2.5188434 0.34051085 -3.377665 0.2978797 1.0656408 -0.8072452 1.6923074	Methyl 3-aminopyrazine-2-carboxylate is a pyrazine that is substituted by a methoxycarbonyl group at position 2 and an amino group at position 3. It is a member of pyrazines, a methyl ester and an aromatic amine.
2833	-4.8715153 2.9357562 -2.255649 -1.2333413 -1.7601489 -7.730753 -7.0763497 -2.856295 -0.13187777 1.2004868 10.957169 -9.826809 -0.08170499 15.564383 6.474135 0.63261616 5.7262006 -0.078449935 -12.99519 9.702241 -2.8582454 -4.8940187 0.27301326 -6.561193 -1.823994 -0.53718174 -2.1582658 12.808358 -0.91839457 -3.1508613 4.703925 -2.23928 5.472612 7.137349 2.925302 5.425639 -0.61997586 3.034185 2.2959456 -2.283003 -0.75935805 5.623388 -1.4860752 -7.708125 4.369812 -9.149031 7.9469404 -7.314167 3.0640287 6.057322 7.510395 -4.3835473 5.0198107 5.6790066 1.7441266 2.6858866 -3.755899 -1.6985042 -5.276334 -3.314983 -3.654252 -1.818398 -4.111701 6.104321 -1.2834573 -3.4651334 2.946474 1.4419842 0.3986203 4.774684 2.103708 0.9429159 -2.9683652 0.61049116 -1.6040816 -3.7983265 -11.554411 12.886148 10.031621 9.991051 -4.2272167 -6.6746345 -1.9465783 2.41002 4.1160603 -3.978419 -3.1468918 -6.266081 15.340444 -3.942746 -3.812831 -4.2337737 0.6144097 2.0416803 2.3866105 3.7839174 3.2766378 0.454172 -1.130084 -1.8210444 1.3756824 -10.133631 -8.755562 -4.077456 3.9811864 3.1031473 -2.2599914 -10.2111025 1.5245 5.781132 -5.2656865 -3.3231325 -6.109022 -0.8897619 8.800689 -4.214409 2.4383094 1.6569644 3.2701912 4.465175 5.3736386 0.7251872 -2.8071907 -0.4429781 10.765438 -11.23148 10.864384 6.21737 -7.240406 5.1034985 4.6209583 3.4886649 -13.440561 5.222464 12.064045 5.464899 0.1275886 -0.3780843 6.657498 9.662501 -5.8292627 -2.6790125 -4.5732937 4.6165996 9.442423 -9.470716 -3.304194 2.242001 -6.1852517 2.470035 6.1842875 -2.671429 -15.360532 4.9591255 -1.9826161 2.6147063 8.686485 0.22213961 4.5183673 -9.068267 -9.523413 0.14708185 -6.075932 -2.5614479 9.484353 -6.0753636 10.785119 9.150995 -6.146655 -3.0736587 2.6293654 2.85313 6.141895 -1.0381984 2.3657959 -3.7514534 5.4653187 7.0808372 -5.6320877 0.6724505 4.789339 0.48713213 -6.6656704 -3.1659646 4.9941134 -4.017199 -7.553948 4.2661905 0.96994865 2.65688 2.6926968 -2.0234213 4.0960407 -1.6723353 -4.5113606 -0.6992088 3.397796 -4.377053 0.989306 0.21749786 3.4411204 -5.6538334 3.613341 4.5884557 1.173454 1.5291204 -1.5482427 -0.6999692 3.5064719 3.5573602 -2.7373066 4.842112 0.9171099 -0.8100909 5.054301 3.439881 -1.3308643 4.452095 -0.15689644 -0.4062216 6.6835313 -7.6523747 -6.8219833 0.54790163 -7.0863247 -3.391428 7.6131682 -1.6994077 -0.33508962 -2.918545 3.1353889 9.852221 0.2262406 -4.8613086 -0.44719222 2.4954154 -2.1736488 0.38624132 -1.4284602 -2.4617836 -0.7067174 -5.371343 -3.7268689 -2.0783293 0.33928582 -2.300286 5.7219734 0.24692848 -3.5270824 -0.573768 -0.31267342 5.8905263 7.759929 0.07688809 -4.5042224 -0.7973996 2.8612514 -6.5078278 2.2452154 -5.4693093 -2.9910264 -6.159477 -6.023267 3.841598 -7.01921 -1.1503128 -3.1007752 2.4257782 1.9014279 4.091664 2.6888213 -5.3668385 2.2171228 10.721824 11.229601 -3.9835227 4.2936707 3.808378 3.1219826 -2.0852337 -13.880166 -7.170771 -8.643294 8.589747 7.9358215 -6.2490296 4.9368134 0.30559844 7.3042984 -0.48056224 2.4855568 -0.48891953 11.411259 -4.9242315 2.784828 -7.1583366 -1.3709772 -1.8573949 2.4112146 9.794579	Colchicine is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.
135873313	-0.689219 9.500293 -6.590684 4.7733526 -0.3893658 -8.6890135 -4.766515 2.5514328 5.6077394 1.4313388 2.5166178 -6.3930902 -2.5508733 11.6083975 0.6905506 -2.5264864 2.031868 1.5408719 -14.744995 4.8732576 -5.5555387 -6.275439 -10.158958 -2.0896218 -7.0173755 3.0411267 -1.9524446 2.3098667 2.5962915 -3.8389893 2.891579 -3.129138 6.8787947 11.108789 11.408049 1.2959847 -0.32954693 1.7262257 -0.914196 -7.1615725 -1.3566945 1.3465643 -2.6127665 -2.1542826 -5.3511252 -2.2100928 3.1825416 2.411883 -1.2488246 4.0118313 6.3669877 -5.0424614 4.6303062 6.3030453 3.9701955 -1.9968731 -1.8582466 -1.444913 -6.3605204 -0.8904599 1.9513053 -0.57209504 0.9945689 6.7765265 -4.6426883 -2.2700093 4.587549 9.854373 -0.8089844 -4.0121922 2.0674756 0.82100767 -5.5072017 -3.6069818 1.4808943 -1.1578621 -7.238857 6.640904 6.8509865 4.5079527 -1.9116343 -8.33968 3.2090027 6.6200304 -3.703527 -0.7906031 6.560791 0.51546544 3.5562649 -4.7265315 -0.91575384 -2.2313595 1.5287396 -0.79589736 -7.845034 2.3756232 4.328852 -4.023973 -0.47923613 -2.0000453 2.9140835 -1.8052197 -11.50958 -1.0809318 12.106846 1.2487204 6.138587 2.0482404 -0.37763593 2.740499 -3.9226894 -1.5652891 -0.47293434 -3.3363926 13.307947 -4.292434 0.20203032 -1.980599 10.212543 8.008598 6.2244196 -0.6124538 -12.988877 -4.3691783 8.808117 -8.169378 12.284873 1.9730097 -3.0209582 8.458169 1.0931622 1.1679764 -9.211762 4.9602313 17.924662 1.3091712 8.468595 -0.041157626 8.099514 11.22561 5.0794497 -6.655626 4.862011 8.940019 7.610929 4.198431 -2.7285385 10.395059 -10.044776 -3.3530595 4.645054 2.8608956 -15.477763 -1.0947695 0.38734937 -1.9014947 13.484003 2.7147973 2.4026215 -7.563269 -4.4737196 0.0116153285 -10.496733 -0.6274415 6.0042944 -6.36176 13.126375 6.262303 -5.916157 -5.7024565 -1.6101319 0.099791676 6.6444755 -7.3135357 0.6344264 -1.7037202 5.6195893 3.187322 3.5005229 7.7419634 -5.2744756 -1.1708556 -3.4503703 -3.66404 5.16923 -5.4403934 1.4081194 -1.4614795 7.761287 -5.121752 8.619191 1.8880929 -2.6902392 1.5493546 -5.615935 4.5002913 2.154886 -3.021392 -0.013354838 -1.3589243 2.147735 -4.741663 4.0050807 9.295438 5.4788246 1.9656457 3.080316 -6.5112095 3.9547944 1.3052939 3.7400737 4.7298374 1.7142531 0.82756716 4.298107 4.8274117 4.430587 4.2514434 -2.3941245 -3.7833304 1.3328402 -15.945814 -3.7119265 0.3775786 -5.6076183 -7.541293 -1.669737 -8.603357 0.42280537 -3.683615 -2.3004253 2.6079683 2.015019 4.37353 0.14455831 -1.1089889 4.4703965 1.0580324 0.830272 -1.8569846 3.5206144 -10.741945 -7.697301 0.1332801 1.7295991 -3.6118782 5.6127586 -2.7028108 -1.4267161 -2.1473968 10.811052 2.3657358 0.63180953 9.177285 1.2132225 6.275616 4.377263 -10.685831 -4.09726 -2.7366076 -3.7728326 -4.4234285 -6.3118544 2.7946804 -5.817242 -2.2410722 2.0083911 1.9081391 5.728511 2.799724 1.3240134 1.4130807 1.1798983 1.4913682 9.394027 1.401722 7.171343 1.8428022 -0.60327774 -0.09282303 -2.8658369 -5.4990277 -1.6677306 4.9862337 6.064726 -7.676231 -8.706383 -2.1118193 5.6685567 -1.2160276 -0.16539039 -4.775967 11.513647 -3.4955363 1.6532005 -7.604246 1.4579382 -3.732443 1.3946713 1.3366063	Precursor Z is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran-4-one ring which is in turn fused to a pteridine ring system. It is an organic heterotetracyclic compound, an oxacycle and an organonitrogen heterocyclic compound. It is a conjugate acid of a precursor Z(1-).
68977	-0.36445978 -0.22188355 -1.2108881 0.7551823 -2.5122957 1.7313544 1.7329067 -0.19384658 -0.17324929 -0.08410665 0.6328705 -0.19953635 0.90065205 0.028251112 1.0082904 -0.88677216 -0.03541386 -0.9718769 -0.7625433 1.0067315 -1.2138157 -0.2654844 -0.44685763 -0.13756186 -1.3974829 0.016578078 -0.76691455 0.71771276 0.63997954 -1.9822063 -0.6903135 -0.055330917 0.35133302 1.248459 1.3594747 -0.4930116 0.18627596 -0.5299963 1.562438 -0.6127076 -0.44371337 0.34367326 0.5188407 -0.8768217 -0.47911102 0.18264002 1.367268 -0.68800026 -0.09043133 0.2573096 0.8564272 -0.39005092 -0.11037267 0.24574867 0.8776215 0.95385265 -0.24047276 -1.0586087 -0.14138998 -0.100520924 -0.0975827 0.15539958 0.27762473 1.3517511 -1.0592507 0.6807663 0.55449045 0.14437743 -0.13855788 -0.40861565 -0.4886148 0.84271526 -1.002337 -0.5026485 -0.2809375 0.38744414 -0.80948967 0.8669353 -0.29792127 0.56928265 -0.30117795 0.12082721 0.17145094 1.3807498 0.14274007 -0.35182598 -0.0038746595 -1.5642406 1.264157 -0.654033 -0.19328095 -0.99327195 0.48579344 -0.3122851 0.28196567 0.55180234 1.1507225 -0.5214533 -0.1039226 -0.3088784 0.65265024 -0.771876 0.12223109 0.086780556 0.24105752 -0.21708393 0.76933545 0.026388131 -0.7571555 0.7738129 -0.05792005 0.58941144 -0.73358536 -0.48535076 -1.0828606 0.66922534 -0.02707301 -0.289899 0.4880325 0.54616225 -1.3727499 0.2873939 0.16022572 0.6169143 -0.643236 -0.72885215 0.21895236 0.7398503 0.43591678 0.44365612 1.114295 -1.0789236 -1.347103 -0.022596138 -0.26776043 -0.19280453 0.21500826 -0.1856546 1.0396583 0.33690757 0.045764774 1.2548239 -0.24027167 0.23296937 1.1999922 -0.8531245 -1.5136023 1.0293105 0.056195587 0.035482917 0.1089983 -0.63299763 -0.8222413 0.52648175 -0.4068338 0.18111247 0.0243226 0.7458759 -0.5797541 -0.932904 0.20757023 -0.059904642 -0.2695591 0.8591591 -0.3721289 -1.4446349 1.6320486 1.2867581 -1.0741228 0.93961084 -0.016783714 0.27584153 -0.42288032 0.9162815 0.43997848 -0.3198018 0.118185855 0.263562 0.27388227 -0.3143052 0.22805533 -0.028583538 -0.1506356 0.13329306 -0.7409246 0.64377004 -1.742767 1.2346652 -0.21910425 0.15888807 0.6270356 1.2571785 0.29740992 -0.44388098 1.4933466 -0.3139737 0.5660294 -0.004447588 1.0889567 0.4312543 0.7343992 0.031644266 1.1944103 0.57539105 -0.18569303 -0.31089357 -0.59629047 -0.68342954 -0.6889596 0.42401993 0.40079305 0.48927838 0.64093906 -0.17993042 1.6475731 0.39417166 -0.7232509 1.632936 0.3189693 1.8465046 1.3135116 -1.1535351 0.35589802 -0.37876546 -1.1584505 0.5871108 -0.27055383 -0.8812898 0.004902005 0.5893636 1.1132733 1.4409002 0.33353662 -0.25913578 0.3379519 -0.23629394 -0.9578697 0.9463695 0.5022212 -0.014999449 0.35118303 -1.416559 -0.45712066 0.8486155 -1.3459246 -0.42049414 0.9107077 -0.46765387 -1.6274004 -1.0362659 -0.124188565 -0.3732552 2.1131456 0.8169389 0.62289715 0.7487916 -0.20929065 0.022856675 -0.52419686 -0.8850105 -0.61668044 0.7767677 -1.461028 0.11662783 -0.19539516 -0.33113307 0.35545838 -0.8182976 1.135491 -0.41115388 -1.1739056 0.06534199 0.1637504 0.292954 0.3315311 -1.9588636 0.1458039 1.0661386 0.498972 -1.0002545 -0.2280715 -0.18325536 -0.78027296 0.9552344 1.3997511 -0.6437682 -1.2253097 0.7160798 -0.16563815 0.6020267 0.32897723 -0.35218087 0.21033825 -0.8159258 0.83082414 0.031200767 0.22739263 0.29249695 -0.49363184 -0.5438078	Dimethyl telluride is an organotellurium compound in which the tellurium atom is covalently bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has a role as a bacterial xenobiotic metabolite.
24771797	3.1252947 2.4771864 -1.5264591 -1.4096286 -1.7156634 -1.824856 -6.0359526 1.2890319 1.8433683 5.537702 3.0000546 -4.293334 -0.84500873 9.644614 2.9815855 -0.12884888 6.749311 -1.9710552 -4.9788074 3.88064 -3.4974358 -6.777671 -6.7095094 -0.87896776 -4.279423 1.4277482 -0.29553998 8.971341 -1.0408764 -4.957733 0.86098677 0.040721625 -0.8832733 3.9888384 6.031427 0.395131 -0.4442604 3.5100298 -4.479863 0.10264512 -4.1218886 2.4258728 10.069722 -0.115946576 -1.2754678 -2.9118705 2.469582 -1.0782367 -0.38319716 3.7625034 3.8189623 -4.400463 4.2560344 -0.4166609 1.0064048 3.6056561 0.4240999 2.7442858 -0.8270779 -0.46251115 4.435207 -3.6952207 -2.7103891 5.484507 -1.958692 -2.83242 0.93481225 2.5694551 -0.008593934 -1.2584608 -2.0847592 2.009359 -2.9471095 -1.7124343 2.709549 -3.2431822 -0.26951647 5.723149 2.8205805 2.937766 -1.2683823 -1.3537209 0.5147572 4.5236206 2.0361192 -3.195568 2.7894173 -3.5625424 7.9732976 -3.7031732 0.26039782 -0.09731531 -0.7417259 0.51378036 -0.5930374 2.6331494 -0.21935445 1.872724 -4.2627654 -1.296593 -0.14271736 -6.6379642 -4.6846924 0.49556908 3.6836777 2.5806818 -2.9545612 -4.7166424 -1.1794944 3.9371274 -4.913929 2.495201 1.0654646 -1.1023455 4.191983 -3.5637496 0.12538244 -1.9159883 3.482707 5.4252877 2.9084089 1.6732091 -2.0225322 -0.31211168 4.992231 -7.780091 5.643988 0.95332146 -2.1357784 6.055217 3.1112278 1.0325348 -5.432768 1.1683468 6.2673616 3.075939 2.3609269 2.1723156 5.254085 6.28322 -3.8151877 0.22010575 -0.06154874 2.841286 2.331325 -4.5676765 -3.773601 3.8636632 -4.940084 1.0518459 -1.4130125 -2.9416623 -5.1891613 1.4282161 1.9303247 -1.4707097 3.969434 3.9075341 4.5014887 -2.809094 -3.8666708 0.98974484 -4.010071 -2.765321 -4.728632 -0.67584723 4.1667624 1.4699109 -3.083139 -1.9663863 0.8122794 2.3236246 1.0088521 0.1944883 -1.2458699 -1.8186387 -1.9748209 4.7902126 0.025984012 1.4431274 -0.54973936 3.4286807 -3.3678951 -2.0838614 3.1323202 -1.3403978 -3.5990436 1.204592 0.56955934 1.4934325 4.7688537 2.9748807 1.5483253 -2.0352678 0.46939448 0.8285102 2.5576327 -1.081897 0.9138794 2.4917724 2.123621 -2.4404657 4.2574444 6.4628735 0.8106693 2.7091024 1.959436 -1.4925382 1.4241916 4.368105 0.7310188 0.7557379 -3.4674304 -4.00965 1.170229 1.3159274 0.14611873 -0.8605762 -1.3546022 -0.64936936 3.9167135 -3.2963436 -2.4762414 -0.19750942 0.34065533 -5.7713284 -0.59752214 0.07915877 1.3091612 1.9027967 -1.0686674 -0.17000274 4.0601516 -3.7227197 1.7452087 2.232878 2.5833035 0.4487055 0.2526031 -5.2847204 -3.229046 -1.2968128 -2.8523312 1.0703127 -2.9983995 -0.5034001 1.2029334 3.7615566 -1.5347785 -3.4790692 0.9913695 3.127286 -0.42313504 -0.23625198 -0.35240045 4.2250247 4.0844088 -3.5695338 0.9089278 -1.5271243 -4.630271 0.24042456 -4.198391 -0.6746132 -4.8890758 -3.9036784 2.0830343 -0.2307102 2.420807 -0.36623928 0.7970443 -0.19781527 -1.8137987 6.3093615 3.0937486 -3.2752023 -0.16666019 1.5073496 -0.6348042 -3.2756548 -7.4714456 -1.4780381 -0.76937604 0.50328475 1.2667825 -5.49225 -6.034173 1.1611564 5.4542546 2.6074505 2.7497897 0.48634547 8.053472 2.1974542 -1.5725818 -7.633043 1.6304278 -1.2261482 0.2810938 5.1650515	[4-(2,2,3-trimethylcyclopent-3-enyl)cyclohex-3-enyl]methanol is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
56927985	3.978211 14.819601 -1.6466422 -8.391044 -11.161496 -17.294636 -12.283593 0.59478015 2.2453415 9.397901 14.466899 -7.9718523 -0.35985962 12.620849 5.156148 -1.9822867 14.586184 -1.8081872 -23.80184 9.148857 -3.2332613 -18.265142 -7.3265824 -4.174729 -9.694947 -4.3669314 0.10511041 19.787783 -1.1917855 -15.120593 1.0605546 -6.443978 -2.2937818 10.4554825 12.844454 3.610982 -0.0051790923 11.24352 -2.7770348 -0.4439626 -9.696126 12.762194 12.375865 -11.428205 -5.7161145 -8.150369 5.2337694 -0.48845562 -3.5063524 11.03871 18.882412 -8.409896 7.2530394 2.6221704 5.1896505 5.258365 -7.0029397 1.3049713 -8.411063 0.8263312 6.681275 -7.3367715 -3.5343997 21.293486 -8.973831 3.0395904 6.576849 4.60009 2.4569523 -0.2873402 -6.8368564 8.752276 -14.85658 2.7562866 -0.1589348 -2.6241071 -15.401208 16.465416 7.0691133 17.364422 -5.3432035 -5.3067727 2.377441 11.495409 -2.6043017 -11.19004 8.136618 -6.6162643 19.704199 -3.5156474 0.666747 -6.72157 -3.9654906 6.172168 -5.11336 6.9658165 7.4127493 4.0646615 -10.791438 -7.8440194 3.011735 -13.426097 -13.612276 -5.368717 10.72664 4.441583 -4.3967013 -17.425873 -3.226704 9.3011 -7.025425 -2.6651242 -3.663759 -4.1439357 18.238636 -7.9024267 3.380509 4.009038 7.432728 10.635953 1.684093 1.1053149 -8.689092 -4.901812 14.989657 -22.028633 16.708384 10.717521 -1.4846598 9.595356 8.4500885 3.884205 -19.978903 11.005255 18.887825 7.6032944 0.075238734 -4.15429 13.183813 15.054064 -5.9214854 -1.3416574 -5.356204 4.227606 19.087957 -17.409689 -7.154627 8.665755 -11.071773 -1.0099676 6.275684 -3.6473947 -23.643164 5.24577 5.485804 1.3129625 10.668589 6.8615637 11.183863 -14.288113 -12.85082 2.2765224 -5.9325395 -7.167848 -4.792835 -2.740481 28.70579 12.773296 -20.708614 -5.7784758 4.3885727 12.215265 7.1792383 4.8094954 -3.3275461 -7.6126146 11.084961 13.816685 -8.658851 -2.913716 2.1321888 2.0687103 -18.742365 -0.36156172 2.0892186 -0.6332505 -17.09837 7.8973074 2.4957926 1.9724927 13.660519 6.4702854 2.3532872 -6.54814 2.734349 -3.0086136 16.643444 1.1064824 0.35125196 5.771192 -2.4028971 -7.3195653 5.1351438 16.005535 6.316521 2.6882236 11.337077 0.2525406 12.753318 12.791813 3.6267798 2.4373252 -4.4389353 -8.219062 4.147266 6.626591 -4.99433 3.842576 6.077179 1.1585789 4.669773 -10.272658 -8.81757 0.99598867 -12.73569 -6.335028 1.9339064 3.3854642 2.8156245 5.7116547 9.639347 15.311714 2.6778638 -3.6253147 -0.1444987 3.5072522 0.6449592 -0.7436971 -7.917357 -10.235037 -3.0863986 0.022534518 -8.950784 2.0937076 -3.9895647 -9.985847 -1.3237096 3.1541193 -11.28552 -5.041342 4.2084026 7.501647 -3.0920825 -0.50790995 -2.3957078 9.147247 4.1541986 -8.115192 4.597341 -0.21493801 -7.746308 -3.5225291 -7.2123613 -1.4698293 -7.579719 -4.2653365 -2.319616 1.7275335 6.388969 -1.5585961 4.1495314 -7.3610554 -0.340004 17.504417 17.132475 -4.440451 0.66666937 5.0757766 -2.2529469 -3.5511584 -19.021646 -10.571124 -7.681935 11.616655 5.033197 -8.822857 -2.6986585 -2.0551813 13.137756 3.3482754 10.26094 -2.3828528 23.83831 -1.6821202 -3.1543462 -22.98107 3.35175 -2.8416164 4.990767 14.139717	3'-N-debenzoyltaxol(1+) is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3'-N-debenzoyltaxol.
10424762	0.7067622 4.5073314 -2.426305 -4.0640087 -1.4449536 -5.8007593 -5.118772 2.0408375 -2.2464504 1.3875065 9.644326 -7.2658486 3.388526 10.920575 5.577265 -1.7205024 6.5764327 -0.5708174 -11.003933 5.45457 -2.1114824 -4.63101 2.0929425 -6.3113284 -0.8777354 -2.0312078 2.1350594 10.968634 -3.112078 -3.7845411 -0.33873624 -1.9781955 3.365375 4.544931 2.9763453 6.582919 3.1894364 2.3257108 1.3573147 0.096594274 -0.34137678 1.9894971 -0.28185245 -8.343609 0.74004924 -2.3331072 7.004454 -5.0044746 2.1573224 3.901766 6.5802193 -0.5615937 1.8848454 4.6382556 -1.6590647 0.8338734 -4.478134 -3.525378 -2.7859392 -1.3868343 -0.83571786 -1.5785741 -1.5022587 3.4243696 -1.5218925 0.5798315 -0.28101444 3.0936692 -0.28547886 1.5587126 3.0099616 -0.013895482 -4.385882 -0.7371604 -3.0530014 -3.7527335 -7.2104144 8.630271 8.059297 9.010725 0.35344398 -4.344382 0.1675604 1.6849139 -0.6024946 -2.2316043 -2.9378572 -4.733337 8.054973 -2.449233 -3.205092 -4.6103516 2.1759355 1.1820757 0.83229154 2.2410364 1.9898413 1.146873 -5.9381013 0.14419287 1.0497649 -8.237481 -5.960109 -2.7131124 1.2706376 2.3559196 0.20208496 -5.5728464 3.041927 -2.4447773 -2.1905782 -1.9115369 -5.8719063 -3.4717968 4.559144 -3.4562068 2.0860138 1.8472813 0.6228875 6.10654 3.792873 -0.57353395 -2.0615485 -2.7454817 7.8186083 -8.158697 5.89289 2.4765487 -3.7473803 2.0440311 4.1793184 0.03524866 -9.6311455 1.2432568 7.074681 3.4633286 -2.3439012 -4.383344 4.204735 8.017677 -2.5627952 -0.6480561 -4.257312 4.0907106 8.7297325 -9.208531 -2.5609488 1.7114204 -4.98768 0.49147564 6.342412 -3.8624678 -14.39208 3.631958 -1.6656234 0.9195222 3.1532469 1.2693837 2.0843542 -8.57889 -4.809371 1.3860269 -0.7711834 -3.4111218 7.5882382 -2.302734 9.043381 8.221882 -3.1146064 -3.9941268 -0.6672374 2.8784 5.5398717 0.24781027 0.6712643 -2.0351346 5.2437806 1.5999045 -4.721273 0.24305603 6.291569 -1.7233814 -7.4209814 -3.0462897 2.7149065 -2.2910936 -8.76453 2.968363 -1.2533765 1.5294101 5.785011 0.6963011 1.182421 -1.9198266 -3.506592 -0.7417088 4.367955 -3.823859 0.9930515 -0.4686994 0.84379804 -6.201432 2.4717395 3.3541172 -1.6092192 -1.2975599 0.89582783 -3.1171656 6.9550505 1.9686315 -1.940757 6.820141 2.3480783 -0.6487791 4.113916 -0.53807545 -0.6964057 2.840292 0.6659347 -2.7821884 1.8108937 -4.4583426 -7.166184 0.059473306 -6.6802263 0.4380238 6.7319393 -1.7739375 1.6460978 -3.3563998 5.0378976 10.060011 1.0985547 -2.8445148 -1.907273 -0.77636755 -3.489644 -1.5055565 -0.6485747 -2.6248188 -0.3688744 -3.3776715 -2.463829 -1.243586 0.8503328 -0.29511303 1.8136181 0.53551877 -3.1823316 2.3621469 -0.44441047 5.5577374 3.65372 -1.7305933 -3.4618526 -2.0702274 4.212908 -4.032537 1.236788 -5.7415304 -0.6622867 -5.681856 -5.607932 1.9372269 -6.14884 2.0631237 0.7221898 1.4452266 0.1314496 3.5524683 2.958095 -2.7454805 3.096806 8.361651 4.65958 -3.69744 4.3203692 7.2962875 2.1392806 -1.5892799 -10.216254 -3.3672268 -6.666569 6.646017 4.221815 -3.517119 4.882889 0.76370835 4.237705 0.26211375 1.6491364 1.6180179 5.1276617 -2.4735072 0.9150309 -5.215433 1.6541535 0.8202704 1.0228294 4.0841174	2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
253881	0.16367693 0.20436454 0.24443732 -0.035236448 -0.1703955 0.13234702 -0.09848425 -0.19238335 -0.23296672 0.2827782 0.75976366 -0.05070645 -0.05635123 0.3924276 0.3768066 -0.14124084 -0.18051858 0.26330072 -0.44137678 0.10422358 0.0024113506 -0.119296044 -0.07541875 0.369183 -0.13504091 0.11086122 -0.50274867 0.06882038 0.19010863 -0.57581514 -0.05933222 -0.33881783 -0.086647585 -0.25227153 0.40739787 -0.23641375 0.012255471 0.20888713 -0.079020545 0.31940797 -0.4411024 -0.27657932 -0.07679047 0.11741526 0.09363072 0.34392658 0.3886742 -0.17213294 -0.29240957 -0.5627469 0.5995925 -0.13674182 0.38149616 -0.077896714 0.38315052 0.08726746 -0.18629842 0.16300783 -0.17408367 0.11782342 0.29305038 -0.081797026 -0.009923011 0.026361346 0.025721788 0.31937543 -0.06625655 -0.1675653 -0.2737641 -0.18403758 -0.07477434 -0.028824657 -0.5153916 0.015857153 -0.12881017 0.108219944 -0.19015086 -0.14623962 0.096286274 -0.19775724 0.091184676 -0.08876324 -0.32805544 0.096522704 -0.44917005 -0.22217241 0.03042373 0.20792978 0.27013493 0.33618462 0.0953765 -0.5251349 -0.28552556 -0.011618622 -0.22201715 0.42215413 0.31940195 0.18394178 0.15065362 -0.2202223 0.2741294 -0.26133364 -0.11158854 -0.028806329 -0.48563415 -0.29802325 -0.27945602 0.0474343 0.27829498 0.31171793 -0.48033726 0.14403813 0.12386687 -0.10219476 0.12303105 0.41880825 -0.19359168 -0.41878292 -0.3150388 0.05731969 0.54392815 -0.48465368 -0.11208641 0.16809101 0.058504388 -0.3622092 0.47070166 0.2533157 0.071113065 0.22656275 -0.26299167 -0.10585695 0.009634823 -0.34657383 -0.0048933104 -0.01699999 0.38261068 -0.37264267 -0.062150914 -0.29122198 -0.25982177 0.18458611 0.35506794 -0.15324193 0.26916593 0.26793858 -0.09059265 0.14639847 0.2371272 -0.1809198 0.1378147 -0.24490428 -0.72329134 -0.32704738 -0.04284207 0.017635118 0.24656098 -0.2653458 -0.05661285 0.11105035 0.3186832 0.25929454 -0.3265907 -0.13078138 -0.18976937 -0.18503891 0.42735663 0.29276863 -0.04140542 0.26266283 0.41156602 -0.08557932 -0.1636891 0.30961406 0.27269837 0.19343777 0.11805245 0.12118089 0.07693184 -0.097971134 -0.2404361 0.015112624 -0.18854877 -0.33800182 -0.3036672 -0.13687 -0.4835246 0.27710065 0.14792578 -0.21981825 0.4897737 0.59481895 0.025477394 0.005469337 -0.2590006 0.0023739487 0.47041565 -0.052878164 -0.09343761 0.0747778 0.13470422 -0.31332278 0.497181 0.51891255 0.06763892 -0.13544741 0.124535784 0.16382077 0.46917638 0.34245878 -0.29412323 0.12777705 0.028241035 0.24895391 0.24207234 -0.07808381 0.014411159 0.33334434 0.14026044 0.24048166 0.31203336 -0.67494965 0.032598864 -0.042406455 -0.2089647 -0.5877975 0.043379262 -0.35502702 0.40855294 -0.042670976 0.6108575 0.21030341 0.010330655 0.65251476 0.021244694 -0.13416521 -0.0060736164 0.17600508 -0.19810674 -0.01714138 0.46852112 -0.66480505 -0.6792733 -0.058618642 0.21776372 0.23145351 0.12149954 0.33254588 -0.3054654 -0.050548002 0.026660662 0.58581805 0.36744893 0.26429594 0.050033577 0.031719156 -0.094916575 -0.16754816 0.112491846 0.17259905 0.2789488 0.23906076 0.3290246 -0.008043796 0.05877865 -0.07111124 -0.2969487 0.061884142 0.38479954 0.1369882 0.3606777 -0.09025365 0.67345846 0.8419006 0.3736987 -0.018228486 0.5433865 -0.092065915 -0.3862663 -0.10976045 0.31507832 -0.5492569 -0.49012297 -0.14542834 0.54041535 -0.054568525 0.090951085 -0.4087907 -0.18745168 0.19766706 0.6731937 0.0056037903 0.43388984 -0.5359632 0.07273109 -0.32243964 -0.6418507 0.24916837 0.79287326 -0.5616103	Sodium bromide is an inorganic sodium salt having bromide as the counterion. It is a bromide salt and an inorganic sodium salt.
86289718	7.368294 16.617613 6.6471176 -12.217837 4.038961 -21.578209 -3.315938 12.717787 -1.0328238 7.9294567 12.681887 -15.932463 -3.2764432 -0.9438915 -1.7543945 -8.771959 0.35926938 7.0099516 -27.716887 5.316969 -16.10142 -14.280287 -5.419119 -22.832182 -12.001939 13.777896 1.1787789 17.167463 -10.598223 -12.467934 0.85527337 -9.208384 -1.5214319 14.260418 21.793598 9.298589 -8.362235 28.73606 -3.176885 12.067684 -13.34795 -12.416347 -4.1162663 -8.454853 -20.738148 1.0880448 -2.492364 7.7753496 -3.8784583 17.244377 21.608543 4.2160153 15.836682 9.871045 19.06665 -13.435313 1.2213864 -0.32852715 -6.2515984 -7.1609306 1.073937 -22.78758 3.3906832 24.841244 7.8469634 2.7194564 2.183588 -0.7989698 8.612458 -6.6306443 -0.45134628 1.1386789 -15.86705 13.052851 -3.7538724 -1.1448367 -13.571692 15.076096 2.8092308 4.7505813 -14.54639 -9.893453 -2.8865771 10.201902 4.2839665 -0.59262073 14.581066 10.272131 25.08101 -11.621113 3.8301048 9.626808 9.408603 -1.5516258 -2.696712 -2.0020194 14.092484 -1.3487272 13.060898 10.438342 16.339857 9.856776 -15.54621 -2.4854608 -14.034744 6.84883 3.9859018 0.16694064 8.379592 19.590538 -13.869741 9.306371 -12.029274 -1.5266556 11.693874 -1.7809157 -4.9615445 5.6814437 17.190075 16.94084 26.752008 5.5070124 -23.428823 -2.9384131 9.674076 -34.66626 22.205502 24.646564 -0.8958225 17.66227 20.15506 -8.535128 -13.49583 15.585012 24.601301 -0.7770586 14.492721 3.0982327 30.506704 7.0567822 -13.02734 1.2412502 -0.3591385 9.712034 31.20934 -29.415182 -9.613242 29.033588 -19.998524 4.253577 13.565199 4.2349763 -18.887741 2.502779 -8.414096 10.476283 21.840626 25.10265 34.845943 -4.5191116 -25.410206 6.353205 -17.240393 -12.953092 15.449377 -2.8167412 25.372484 18.387833 -18.563133 12.209413 15.290578 23.183578 1.3567829 -0.088269964 -5.5561366 -2.4508872 30.508307 14.337443 -16.670128 -21.59063 -3.037534 4.3645973 -13.556282 1.2688249 11.340629 4.7291107 0.20526257 -1.5502529 10.436795 13.400802 7.0791235 28.246904 -1.2059678 1.3668997 -3.8873937 3.4864306 4.7406034 12.262319 4.267003 2.8463438 -16.145811 -4.379407 10.770494 15.071041 7.8231606 -8.90687 1.3398471 3.378582 4.0960646 10.912099 -7.260928 -3.9120097 4.1359973 -14.829369 -4.3793297 1.6060586 -12.635411 -1.1561074 22.75298 -7.0570927 -8.848826 6.151358 -10.608165 13.284414 -32.062992 -4.249543 -11.663917 1.13809 -9.308419 11.497959 1.6880279 8.1476965 -9.39811 -8.21991 1.1604408 1.4625942 28.832006 -2.320894 -11.876668 -0.34999657 -1.3255644 -4.624042 5.2813888 -7.1405864 13.208779 5.1699705 3.919101 -5.7566166 -4.7763357 10.007925 11.360778 -1.5823396 -4.362965 3.9805026 6.4435816 1.4949262 8.314521 -21.786041 -13.082734 -3.9423504 0.83361727 -11.026383 2.735913 -9.056168 14.7049465 -3.2217348 1.5822952 -9.534664 16.353079 -7.7905087 -8.599532 -2.8950195 7.0512676 0.77275026 12.087132 27.124485 -7.558524 -17.70281 15.39295 -2.198198 -2.7416134 -7.7971888 -9.0806465 -5.30676 19.842218 1.4520347 2.8454046 -8.872047 12.739012 8.215174 17.818695 2.0992637 18.972282 -2.9047973 9.415538 -19.32197 4.8567333 -0.9713967 12.116835 12.530281	1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
91825612	0.5557304 2.6706922 0.55813444 -5.3048286 1.5311124 -4.8342476 -3.1264796 5.4216523 -3.7236304 2.4793196 6.0208817 -9.282563 0.6573732 2.8691297 1.405337 -3.2402465 0.17157423 2.786732 -10.047411 1.3952308 -5.85463 -5.760514 -0.007819176 -9.7053585 -0.51027054 4.4330764 -0.06936163 6.923378 -5.028691 -4.75105 0.2854005 -3.9261284 0.51447904 4.803022 3.4592073 5.04873 -2.1613188 8.831153 -1.8411897 3.6594806 -2.4210443 -5.4176264 -0.35973215 -3.9077132 -5.149637 -0.6806612 1.2674359 0.8547133 0.8134445 7.504341 6.02752 2.8048115 3.9251142 4.7988734 2.0147321 -3.3362534 -0.46796304 -2.6345317 -0.38471085 -2.1427927 -3.0483644 -8.393679 1.4408802 7.6532702 4.322103 -0.1146225 0.6124911 -0.9615435 1.3298396 0.68145466 1.3318112 -1.464548 -2.5773191 4.368697 -2.9619458 -0.7205177 -2.1573215 7.8037624 3.5303447 3.244115 -4.013334 -2.5019348 1.8320748 3.6688964 2.0027483 -0.9127556 3.6146598 1.5780965 11.014141 -4.4357486 0.9957142 1.4711721 2.2336466 -1.8812826 1.1406924 -0.34276664 0.7543024 0.77311254 0.9193984 4.454402 2.7040327 0.5880679 -5.9020834 -1.8043799 -2.6536083 3.9659584 0.81515914 0.52329576 2.916661 4.7490907 -4.9510794 1.7564124 -5.318818 -0.7229843 2.9769902 -1.9866763 -0.5872742 1.4312643 5.048888 8.189415 8.3965435 2.684348 -6.2000732 -1.9057659 4.529615 -10.049995 5.2742443 8.926575 -0.91966903 3.612527 8.749584 -3.4308858 -5.554511 2.5622485 8.207018 0.08865811 1.894453 0.9820645 9.065466 2.0551093 -5.4524884 -0.3424281 -0.7916636 5.5612483 10.390592 -11.236608 -2.5050588 5.543199 -7.081813 0.7165665 4.8080335 -1.2531394 -9.626868 2.9408922 -4.6944313 2.6807466 5.9667315 6.4812684 7.655553 -3.0955303 -5.885698 1.4515073 -3.7984705 -6.8862543 8.138109 -0.60526586 7.71032 6.2185755 -3.35903 2.3887088 2.0295293 7.2258153 1.468106 -0.7299529 -1.4220625 -1.2819833 10.34686 3.524706 -8.696026 -7.3113375 2.4859943 0.25367814 -6.914974 0.11451459 5.891228 2.7696054 -3.7876487 2.2479496 3.735886 6.2391114 3.1607194 7.640237 -2.3810897 0.14106236 -2.6951122 0.5164531 1.374827 3.356973 1.4887199 -0.23072574 -3.383844 -3.7267582 2.3828487 3.2180092 0.33245093 -5.112567 -0.17831716 -1.5661534 1.9089098 1.4357119 -2.157119 1.6926199 3.3996518 -4.9984536 0.5231505 0.11500849 -4.9250245 1.1155877 3.5968978 -4.3782363 -2.1660218 0.074135035 -4.712005 1.5794957 -13.390745 0.5981004 -0.26007205 -1.0444424 -3.6995783 1.7723229 1.641587 5.3052 -0.8326807 -4.2535443 -0.5789758 -0.54871845 6.0435433 1.5281358 -2.154329 -0.75825083 0.106098406 -4.0881586 -0.3096454 -1.481606 4.388908 1.6223667 2.6165802 -1.7101833 -4.3421946 4.3339887 4.4719877 2.6200738 0.60863864 2.427928 -1.8265793 -2.3217678 5.3243394 -5.6040206 -4.37844 -4.9674525 1.598149 -5.0722203 -2.045519 0.13553727 0.35242543 0.45742905 0.0774242 -4.309639 5.075874 0.5407326 -0.9188335 -4.317162 -0.35257682 5.214842 5.304753 4.8073225 -0.5168562 -0.3692329 4.664181 -3.0208576 -6.761589 -2.9649947 -3.5890815 2.0170553 8.371872 0.7030536 1.5058132 -0.541446 7.0823956 4.150178 4.7092586 2.4059026 6.343454 -1.9839755 2.2905169 -7.1242614 3.9953408 -1.2492219 2.1926992 4.479433	4-hydroxy-6-(2-hydroxytridecyl)-pyran-2-one is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-hydroxytridecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.
129011097	2.6638563 7.632392 -1.5724494 -1.8155575 -2.7791557 -13.724822 -4.0298543 -0.8111449 6.034138 4.610944 5.5921836 -7.28084 -4.7352753 13.911351 4.443114 1.0663612 10.590166 -3.1546264 -16.444124 10.651676 -7.174142 -10.650628 -8.491495 -5.658301 -6.4944487 1.9192705 0.23654515 13.378978 0.24938488 -3.917642 1.4788889 1.2875501 3.9592338 8.594217 12.93508 1.0920388 -1.6241201 6.152322 -0.91513854 -0.4910259 -9.255567 4.3203316 5.7018895 -2.801836 0.32780617 -3.5765889 4.436648 -1.3056386 -2.0111914 12.281444 7.095472 -3.2604473 5.8998957 1.4071956 5.86031 6.244338 -4.267275 5.327712 -3.4848454 0.30285364 2.7445786 -5.265609 -4.1232038 7.0719857 -5.09054 -1.1687883 2.832445 5.832025 0.38473135 -2.8633916 -0.85082966 3.8369083 -4.8462024 0.040162176 3.3661106 -9.185377 -10.608666 14.090169 6.424229 7.3764086 -4.398502 -7.7405987 -2.6154647 5.970452 4.211825 -6.824709 3.5122986 -2.4243038 13.066065 -6.545004 2.0675483 -4.862762 -4.209493 3.5451667 -2.2740533 1.9234945 1.7887119 1.5959013 -4.4534783 -2.9556084 3.9426117 -10.902908 -13.219623 -0.65477574 10.36915 4.441068 -6.2109027 -6.856094 -3.122573 5.55705 -8.518022 1.9073418 4.604767 -1.5075542 12.416587 -9.949811 -0.42109007 1.492969 8.060552 9.3406315 5.6824293 3.008636 -8.438102 -5.4107895 10.947435 -15.397199 13.7662325 7.271656 -9.6432905 8.893394 2.6817033 3.1401615 -13.4896755 6.663214 17.959412 6.6957617 5.7913857 0.3927253 11.266965 12.06651 -7.7278104 -1.1546392 1.5812995 6.599017 10.771748 -6.5528626 -7.5680356 8.416564 -8.0918865 2.124713 4.362998 -1.6284114 -11.143233 2.3059504 0.5260325 1.7817013 12.959738 3.8487015 8.987006 -7.549635 -12.255533 2.0249062 -8.454048 -3.4027064 -2.4899287 -4.5981073 19.655998 5.633631 -6.7397857 -3.953759 1.0843165 5.224046 6.703843 -0.9282833 -2.4501412 -1.5611211 4.5875564 9.065092 -4.0388494 4.604408 -2.3911467 3.3063247 -12.82597 -1.683918 5.1705737 -3.134839 -1.5394692 -2.4607618 1.0713739 1.576847 9.516897 4.799973 6.2859163 -0.6692061 -2.3499713 3.6774516 6.930928 -0.80634534 0.81092304 1.2847244 3.438449 -3.9183555 6.4622493 9.947747 5.0560284 4.0983653 0.5395706 -0.2078206 1.9524843 7.3370395 -0.18751878 0.92105687 -4.963137 -4.020876 3.525768 5.374239 -0.7475864 -3.0122914 0.17491461 -1.9566629 3.757552 -8.560639 -5.3930593 3.000775 -2.9657102 -9.194389 -1.489439 -0.066085905 2.1316626 1.27271 1.2561381 3.197852 5.3893323 -0.30102468 -1.8450607 2.8394742 4.9296885 1.0742569 -4.7116446 -6.942124 -5.299389 -6.544779 -6.433407 1.8004198 -1.0104562 -1.7941406 3.4623632 1.6545875 -2.3763683 -3.7050157 3.8574986 5.156878 -2.736811 4.1901484 0.3855878 7.9484973 5.63699 -10.846613 -0.13909876 0.6276805 -7.861497 -2.0585368 -3.7842586 1.8709004 -8.504505 -5.5186048 2.7241006 -0.1692679 6.79705 1.8415449 0.82302463 -1.5055873 -1.4039559 10.684121 13.214007 2.3863368 0.01638785 -1.9625181 -0.094748914 -3.5550618 -10.071754 -8.234494 -0.8869346 3.063932 4.9794674 -10.565245 -7.2033362 -2.7746696 12.935984 4.3540044 2.3069427 -4.292543 16.199741 -1.1276249 0.005220741 -12.358084 2.0462995 -6.161355 4.459837 6.5145555	4-hydroxyestrone 4-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 4-O-(beta-D-glucuronide)(1-).
121596245	-2.3074865 7.114514 -7.8073125 -4.6194916 -5.079269 -10.670717 -5.411648 2.8229237 3.5149975 5.56455 6.5566797 -10.81905 -1.919448 10.744082 2.2894654 -3.5739903 8.985673 -1.6401503 -19.547045 2.9077108 0.6972855 -12.596456 -5.0131683 -0.56820804 0.18202847 -1.6158742 -0.7025077 9.540428 -2.13866 -10.578334 -0.5811528 -4.588612 0.46192014 7.8382306 6.5351934 2.8831272 -4.404838 8.549045 -2.4384246 -1.1202624 -6.2859597 2.878524 2.9789276 -11.258454 -3.5036678 -2.6513045 3.151321 -1.6971397 -2.5586889 7.3884354 7.6916914 -5.779584 5.0154977 3.7307491 0.39215565 4.9062095 -9.781594 -2.4911907 -5.996704 -1.9387617 1.9321724 -0.50937635 -5.1372933 7.6359935 -5.356111 0.9081341 6.350156 9.352845 -4.9609675 5.354006 1.3404257 0.47753057 -7.685358 0.29121962 0.45822158 -5.215778 -6.7926435 9.222439 9.672696 14.588218 -0.9724307 -6.038411 -2.19748 6.2257605 -1.3567874 -3.273882 4.209515 -2.655242 9.001803 -5.9041176 -1.6963273 -0.9617876 -2.264532 -1.431459 -4.255441 5.306325 2.332762 2.591918 -4.7450237 -0.80811983 3.8056011 -10.5824995 -13.95746 -0.3138178 9.702461 1.2458893 1.8473431 -6.202958 -3.9482365 1.944992 -5.6303773 -0.8168241 -2.3063753 -4.9313474 15.057388 -2.3052413 5.6093273 -2.363275 2.1036487 10.105557 2.926922 -1.517688 -8.746105 0.37373847 5.9833965 -10.571369 8.87618 3.9188514 -2.7574434 6.0214396 7.6155667 -0.9493259 -11.313628 2.4510121 16.731937 6.589741 4.8729916 0.13814324 9.42778 12.177499 -4.314393 -3.7842915 -5.1867237 0.97269845 8.1959305 -3.4926696 -6.3156404 5.4651427 -9.867957 -1.6339368 8.0414095 -2.3647752 -20.694908 2.3999476 -1.7308421 -0.33730787 11.433314 2.6622677 -0.09396377 -7.817094 -4.0492415 3.1729727 -4.4873843 -2.6140883 4.812997 -6.1391068 17.430529 6.292562 -9.62209 -7.0458736 -0.037630405 6.044003 7.639045 -2.1354535 -2.3933048 -3.9144838 5.532052 3.7137194 -3.195598 3.576486 -1.4035122 -2.2258976 -11.681678 -6.851579 -0.2014677 -6.57429 -10.157592 7.850894 2.007331 -0.40087706 6.9003434 3.9699516 0.18022642 2.2577417 -4.1227307 0.16307765 10.301956 -2.816411 -0.4621431 2.2513728 -0.85109353 -12.173626 1.7388757 8.569475 3.9167256 1.4094582 4.3605976 -1.4547254 7.9941797 5.1682076 0.44177222 8.61795 1.0631139 -5.096122 4.93168 1.4560937 0.05823326 6.948638 0.8793468 1.2654638 1.6906443 -10.725485 -2.766791 3.147069 -7.1950903 -5.65155 3.3103201 -6.669763 3.0432465 -3.8494384 6.8204265 6.3048596 3.2175393 -1.6179829 -3.7677417 0.9450395 0.032419346 -4.1192746 -0.69491243 -6.630399 -1.1603799 -4.7179613 -8.725253 2.0326731 -2.801648 -7.792928 2.2557385 3.5753102 -0.11689927 -4.3343105 7.336661 4.1242843 -2.889983 6.2405896 -1.029145 4.1016517 4.4827185 -5.6233196 4.999733 -2.8740313 -0.7102542 -8.259807 -7.059588 -0.29359305 -4.647299 1.171891 2.747698 4.132165 2.6927063 -0.38713667 4.8245816 -5.9769993 0.76920813 15.209643 8.6282835 -1.3799455 3.4914563 8.555316 -1.3499014 -5.476784 -13.700508 -10.564869 -5.097195 5.458317 4.2314544 -9.161173 -1.4499314 1.1098316 11.3442955 2.8280225 1.0152065 -2.5158067 14.170625 -0.8949653 0.02223997 -11.785546 7.3837976 2.0034251 7.37838 10.379053	5a,11a-dehydrooxytetracycline zwitterion is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is a tautomer of a 5a,11a-dehydrooxytetracycline.
150833	-0.30593234 1.4244089 -1.1397069 -1.5935876 -0.34381026 -2.989481 -0.49354392 1.4197282 -1.147929 1.3612418 0.9474298 -1.949399 0.67365724 -2.8042204 -0.7982197 -2.162272 0.8004046 -1.0147052 -3.0920923 1.7660706 -0.9213475 -1.8891495 -0.79477805 -2.374036 -0.33662617 -0.18583861 1.5428184 0.9087921 -1.4039847 -2.4558096 -0.5299825 -0.89637125 0.840047 3.0456228 0.8430399 1.5606596 -0.7878418 1.4804202 1.600581 2.8089242 -1.7930756 1.4281029 -0.5714684 -0.23405996 -2.4274673 -0.24583341 -0.29564366 0.37959582 -1.5492116 1.5777444 1.6821618 0.619369 0.41688514 1.6766074 1.1921725 0.7317455 0.5497029 -0.06969015 -0.43409565 -1.1605452 0.960596 -0.53455174 1.2048559 0.34897923 -2.673788 2.0687509 1.8295254 1.2962776 -0.20312506 1.2582835 1.4687929 2.1194203 -3.3241272 -0.44474462 -1.6329622 -0.72328407 -1.7920624 -0.760931 0.70873433 2.784223 -1.856006 -2.1888227 -2.0738149 2.1425366 1.8318398 -1.7397298 -1.4073278 1.1270605 0.5448779 0.6823345 -1.3387375 0.5310486 -1.0455173 2.9692738 -0.96492785 -0.5462342 1.006542 -1.6137544 -1.6319798 -0.24066475 1.8268385 -0.1550703 -1.8142276 -1.0446094 0.25915512 -1.1395061 -0.66962755 -0.7915753 -0.52498585 1.3717482 -0.53092504 -0.6920609 -1.657991 0.39560193 0.8730838 -0.921602 1.5913863 1.4858948 -0.015708199 1.7632114 0.09757128 -1.0186669 -0.8716273 -0.59515214 0.059633642 -0.88537323 3.453721 1.7950199 -0.3852457 0.81118554 2.1144338 0.23547295 -2.2873921 2.6381896 1.7139906 -0.3688405 -0.79545385 0.0093071535 4.079616 1.1744313 0.07315324 -1.2987298 -0.119007215 1.2382519 2.6077094 -2.7010798 -1.4625869 2.172128 -1.8517308 0.31659672 0.5796158 -0.17122063 -0.8697949 0.1949832 0.7240094 -0.0964603 2.7797112 0.65611905 1.6429018 -1.1967136 -3.2021399 -0.74201804 -0.47973034 -1.0086035 0.6975337 -2.204205 4.106149 1.8886614 -2.190969 -1.0177072 -1.0100315 0.7580321 2.0385215 0.19783151 0.659251 -1.1249081 2.5651352 2.448449 -1.1643538 -2.2042916 1.2480441 -1.1321857 -1.6809903 0.8319318 1.119151 0.63267505 -1.9466926 -0.15479432 0.8958299 0.6600911 3.4076283 1.117805 1.025941 -0.8381095 -1.8560345 0.5583599 2.3826282 0.872907 1.0912886 -0.591833 -2.6375651 -1.3117356 0.40215486 2.4052544 -1.4998678 -0.7562994 1.6147084 1.2909907 1.4864821 1.9303784 0.4742609 0.84825736 0.1951922 -0.64850944 2.558045 0.82393163 -2.2208748 -0.6253712 1.3873202 0.6589209 0.26553416 0.9363714 -2.2935066 1.2369072 -2.3971083 0.6271534 -0.38699386 0.33496973 -2.005076 1.3688422 -0.5139107 1.2302685 -2.7632377 -0.4921714 0.35867542 1.9850912 1.4275727 -0.8555335 -0.69356585 -0.51346743 1.3865094 1.1120187 -0.6007969 -0.20585205 -0.6063788 -2.1306057 0.51854086 0.021140896 -1.0064263 0.1992919 2.5570285 0.36894262 -0.74984735 1.3089997 -0.87139183 1.5100987 1.8535984 -1.5068777 1.2082932 -1.0676085 -0.10334484 -2.4137409 -0.31675526 -0.5482264 0.21091229 0.108353645 1.2623719 2.0832293 1.3935215 -1.2060399 -1.2374392 0.7705778 2.0785558 1.4616871 0.55816746 -0.9749058 -0.5001083 0.1695758 -0.43526733 0.41954505 -1.6023947 -0.36110526 0.89802915 -0.6005295 0.82330024 -1.0803695 0.654755 0.39872903 0.42953154 -1.5692302 3.3409607 -1.9500964 0.8002223 -0.6971754 -0.37861374 -2.2906475 0.7218305 0.25625613 1.6041877 1.6723161	Urea-1-carboxylic acid is a member of the class of ureas that is urea in which one of the hydrogens has been replaced by a carboxy group. It is a conjugate acid of a urea-1-carboxylate.
9548911	2.6414707 8.473065 -1.0927058 -4.860047 -3.1785176 -7.9526505 -6.7318377 3.533628 -5.3004713 7.556943 9.462838 -6.217782 4.69883 8.950396 3.0593462 -2.3026965 8.058004 0.53356993 -11.298832 6.022889 -3.6560142 -6.6957593 -4.2102594 -7.6399274 -5.698276 -1.324187 4.3963284 12.466088 -3.3431153 -3.7545545 -1.3656085 -2.1309597 0.5881251 4.0464034 8.495962 4.7700667 2.606561 4.2706227 -0.073656894 1.6523952 -1.9313371 0.47281608 3.5705214 -2.8558517 -0.9947001 -0.5485092 4.7985616 -2.7015126 -2.0247056 3.746147 8.39068 -1.6701556 2.7237618 1.8924605 0.85607266 1.1046764 -5.991865 -0.45782095 -1.3867921 0.10068734 -1.1127884 -0.22908437 -2.2764192 6.1057677 -2.9741063 4.678501 0.92346215 1.0886961 3.55065 -3.471624 3.2959821 4.445123 -4.279025 0.657722 -2.5913327 -3.1104312 -9.903131 9.130212 6.073046 8.099376 -3.1414917 -4.34307 1.1799083 2.748746 0.37196958 -3.3266318 -1.2776685 -3.002945 8.196455 -3.5688577 -0.7347301 -1.400008 1.5779612 2.6729145 -2.2462456 -0.5805444 2.55333 -2.1218634 -5.95654 -1.1233516 3.7716193 -5.4565897 -8.057887 -3.395047 1.5050893 2.2768862 -2.1967626 -5.2700114 2.3493142 1.6019782 -3.7995565 -2.744504 -4.4136696 -3.2252798 4.9474607 -4.282432 0.712456 3.4371994 3.4397182 6.7057867 3.4932914 -0.78572553 -2.5674286 -3.4110758 6.3013124 -10.135267 7.5277114 4.9598036 -2.651916 1.9705538 3.94892 -0.6240558 -9.664886 2.3511226 7.4956427 3.240027 0.8506862 -4.2354536 7.3032956 6.858699 -1.5536399 1.0485969 -0.38861436 4.7732315 8.42162 -9.612941 -3.168992 4.988909 -6.4922485 0.700748 3.9107606 -1.8218006 -11.308347 1.3566608 1.8417482 -0.41731527 4.255696 3.9989333 4.9791446 -5.9552283 -6.484587 4.4478836 -0.21951357 -4.2737317 3.0889697 -1.2292697 8.336757 6.4159045 -4.648109 -3.0410938 -1.1420516 5.277214 3.722673 -0.20282844 -0.86083734 -1.5300901 5.8560386 1.928902 -2.3098888 1.0878686 4.7308664 -1.7843109 -7.7740145 -2.3668034 3.0284271 -3.7755272 -7.455823 -0.8272727 -0.56192034 -0.1490095 7.576167 4.1570826 2.8792567 -1.0505613 -2.10778 2.3213809 7.798951 -1.3194002 1.6133664 2.5930033 -0.40446162 -5.641326 3.429739 4.422767 1.0059204 0.13508737 2.3423688 -2.1756508 7.701424 3.6580298 0.14340697 5.5716434 2.5376906 -3.6045527 3.667374 -0.87635154 0.055399235 -1.9980851 2.418991 -2.3747334 0.73066777 0.074837685 -7.143481 1.7911462 -6.223063 1.2446342 0.8915875 0.2449373 -0.41586643 0.09242744 2.5563889 5.745929 3.0057127 -3.5655546 -0.6087512 -0.47376513 -0.4075436 -2.487624 -2.8270206 -4.127559 -2.0641286 -2.8459213 -0.8481903 -1.8732224 0.4301066 -0.91170543 -2.4449363 1.7154512 -3.1260867 2.2849236 2.3046398 5.262128 0.37652516 0.62866735 -0.15609409 -1.3657895 5.3582206 -6.397836 0.4590636 -3.0868783 -1.7755789 -5.7504086 -5.476358 -3.3061373 -7.5242467 1.5285516 4.169939 1.1213114 2.6394904 1.5496035 -1.925493 -1.390403 0.48603874 6.2798266 3.9974742 -1.1802456 2.5736685 4.4459257 1.9776832 -1.9096429 -11.211934 -2.4092534 -5.460617 4.6836414 2.1979942 -4.489808 0.9626438 -1.5973221 5.2674637 3.6374917 0.9666423 0.23716325 7.221657 1.3289889 -0.062542945 -5.1114464 2.6218033 -0.8650347 2.5544686 4.8722787	Luzonidial B is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, an iridoid monoterpenoid and a member of phenols. It derives from a cis-4-coumaric acid.
24800541	-1.3977165 8.816916 -2.4198027 -8.497741 -1.4655514 -10.554905 -6.852766 3.0740795 -7.442985 3.487287 6.570193 -10.073102 1.0187204 4.0773926 1.9067127 -5.290543 -0.49607491 -1.3620851 -11.4713545 5.857453 -8.23907 -2.9066598 -2.5120118 -8.354922 -3.893614 -0.6606564 1.4311332 7.0068674 -3.544899 -6.3852587 0.62405854 -1.866318 0.04915466 6.7247605 3.5158308 5.7253885 0.4279132 2.6880703 -0.25776845 4.927741 -2.6903415 2.132382 -2.043302 -2.0764256 -8.739263 -3.6940088 6.584991 -2.258533 -3.1457958 6.260085 9.672206 2.1202283 2.455915 5.3434677 1.7535986 -0.5094355 2.1215534 -1.9494925 -5.46759 -2.4012983 -0.14658867 -5.654294 5.139514 5.979114 -5.0645795 4.6907325 3.3438897 3.5107493 -3.3665698 3.1670637 -0.7589947 8.073571 -9.657621 -0.7787902 -4.1930094 -0.5681931 -6.9221334 3.2666256 4.2346277 10.551156 -3.2145164 -3.3145857 -1.0938855 5.515259 0.59984016 -4.4745493 2.1882591 0.16989692 10.528175 -1.78724 -3.8727858 -7.7315016 -1.9798489 3.0215669 -0.18516074 3.092308 -0.56650084 0.45744348 -7.8409677 2.8245592 0.41555423 -2.6177542 -5.923654 -4.8587217 4.7763386 -2.66206 -3.381132 -1.2772459 -0.6012167 5.0305624 -5.3199673 -7.4179373 -8.855654 -1.664622 5.819607 -4.571276 3.9171643 5.5658317 1.583545 8.450755 2.6497617 -1.7087154 -6.100203 0.68216956 8.419104 -8.571643 11.602708 10.825102 -0.465361 1.4598851 11.440276 0.4603684 -9.357592 4.8511634 7.7374854 -1.0763527 -4.3911424 -4.6464176 7.5172596 2.249603 -3.7357695 -2.883537 -0.49606198 7.162658 11.235056 -11.825105 -2.1117313 3.1846685 -9.493704 0.21601917 7.2954154 -5.8549976 -13.120865 5.4318366 -1.5188571 -2.6471176 3.8719137 2.4278212 4.9432063 -9.9774475 -4.3310566 -0.6995684 -4.826943 -5.448747 5.595493 -4.962319 15.005384 4.2142634 -2.522634 -3.2580667 -4.2543497 2.2263908 6.405146 0.7120043 0.80495405 -6.1239576 9.020776 6.4627614 -11.058119 -9.820227 8.390672 -1.0426031 -5.4002438 1.325381 7.189875 2.3549888 -7.0256867 4.0308533 1.3755188 4.7271047 11.242271 2.301879 0.024083506 -6.659848 -4.1641216 -2.6174622 5.30122 1.7382467 1.1774479 -1.8511369 0.5841691 -8.357341 2.2479968 6.6264586 -0.19807832 0.031681042 4.2943554 1.1524973 10.052394 4.5580072 2.2381399 5.6062627 2.4560921 2.8826504 5.1889644 6.8605776 -5.890202 3.2932973 1.2057841 -1.9542642 1.8478308 -8.2400675 -5.7544184 -1.6447558 -11.944846 1.899356 4.5196695 -1.1798279 -3.6648984 2.0453668 0.4513364 8.477596 -3.4849896 -4.374368 2.741586 1.794694 -0.5014714 -0.4375499 0.37060058 -0.90773207 0.6918003 -2.0707564 -1.9210291 -1.0770434 1.0531406 -3.9832582 1.2879515 -1.4606811 -6.5099773 3.1149468 6.0130367 5.707709 3.0086658 3.6632075 -4.2796264 1.2182432 7.188823 -3.6238956 2.1664913 -3.8712966 -0.6807268 -5.347972 -7.8950334 4.223448 -3.2743056 0.911878 -0.39112124 4.5294905 4.5700154 1.5120667 1.0408345 -1.5579485 1.7468599 7.182226 12.459707 -4.8633313 3.8681488 5.41918 -2.0184257 -1.1715989 -7.1178784 -4.0557656 -2.5689497 8.666738 6.9542894 -1.1050935 3.0727258 0.93758553 4.6249785 -2.4074807 7.766768 -0.041537166 7.3081803 -7.139391 -1.1121637 -9.213736 -0.22786075 2.1352332 2.3672314 4.1051016	Delanzomib is a C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has a role as a proteasome inhibitor, an apoptosis inducer and an antineoplastic agent. It is a threonine derivative, a phenylpyridine, a C-terminal boronic acid peptide and a secondary alcohol. It derives from a L-threonine.
89261003	-3.1791012 2.5134387 -3.8422105 0.62937534 -0.09973771 -1.4503977 -7.490779 -1.0422984 -3.1246789 3.6960192 5.9226284 -4.091697 -0.21896133 6.0753307 -0.34752548 -0.8691517 3.3805063 -2.5928447 -10.8511715 5.1339483 -8.230175 1.3932976 1.279097 -4.1625857 -4.696677 -1.458931 -0.74847585 4.816594 0.19621569 -3.8169856 -2.2521143 1.5912127 1.9697016 6.4055505 1.2256784 1.2355304 5.9611034 1.6334699 0.035240594 -2.8356917 -3.0606709 -0.25717354 -0.57292163 -1.2895845 -6.1841793 -3.093143 6.9202366 -4.485716 -0.5812314 0.3459006 5.286768 3.9512122 3.6562784 0.26608202 -1.8737036 2.7228587 -0.13183242 -4.524994 -3.5286472 -3.5690305 1.5543231 -0.54958296 1.7619122 2.0784125 -1.6238573 2.2696238 2.6528761 0.41035685 1.6975216 2.3029983 -1.9146585 4.7442613 -2.1942747 -0.4106106 -5.394193 -1.1587862 -2.5328705 3.0635586 7.0893903 4.2503443 4.634893 -1.1697577 -0.46392533 3.9777286 0.22500888 -3.6683226 1.757304 0.019006193 8.643703 0.36606592 -6.1045113 -9.199593 -0.4386093 0.8041702 0.4517494 2.4342446 4.8677335 -2.1372614 -3.6837094 3.516068 1.6836034 -0.435815 0.4181233 -0.26433924 -0.84908193 2.6331673 0.56145656 1.8530339 -1.1501646 4.793437 -5.6287208 -1.0445821 -1.2934911 -3.9998791 -0.8627706 -1.6049936 -1.4570738 2.5313656 0.04887078 3.4541392 3.4108567 -4.824263 -4.6181145 -2.7095757 1.9451985 -3.9180455 7.977882 5.1159453 1.7777101 3.639034 5.201165 -4.5291133 -8.066258 4.666678 3.5186374 1.7075229 -0.2245822 -4.946194 2.0496948 1.8780982 -2.0648355 2.4585662 4.0395827 4.6028185 8.390029 -8.547339 -5.682905 5.3994565 -5.8212085 0.8072809 2.4811296 -6.606981 -2.4464998 3.7710392 -0.7494974 -1.7229404 1.7503989 4.0509095 -0.50417775 -2.5924563 1.9525265 -1.1633985 -3.061623 1.3724829 -1.6089038 -4.7607713 8.873879 0.9495911 -1.8220681 -2.8210466 -2.552603 -0.6505051 7.19724 -0.95021814 5.685847 -5.535216 6.576682 -0.41420773 -3.303307 -0.44565213 6.4418707 2.748582 0.67313427 -2.088317 5.569913 2.1778684 -7.1558166 3.2287018 2.5406427 2.5695324 11.3629055 3.2286057 -0.5038195 -5.8037467 -0.3602296 -3.1626873 2.1862562 -0.53557706 0.2817266 1.9892336 3.2414289 -2.736182 3.166114 2.6643794 0.21195827 2.4472132 -2.9634943 -3.2872908 5.0844593 2.708112 -2.3828962 5.2356224 1.5479904 4.89932 6.280409 5.027163 -2.9795027 6.802592 -4.2888303 0.42047513 3.8031533 -7.31099 -4.6822157 -5.7012563 -6.1119914 0.21564776 2.2607155 -1.5019704 1.863491 0.8681904 2.483989 12.513096 0.8599242 -1.8644006 0.16747248 3.4638038 -2.6770864 3.4651182 0.9077446 -1.2641292 2.083847 -3.9287457 -1.2261571 3.9647117 -0.92564213 0.13222525 6.8063717 0.77487874 -6.989681 0.039744653 0.87316155 6.266309 9.938633 0.33533445 -6.4784374 1.8808044 2.1815467 -5.799516 1.1638896 -3.2965472 -2.0181932 1.2612143 -3.626293 0.66525143 -3.4022572 -3.7545402 0.79044163 0.87307644 2.3088837 1.3294469 1.7566702 -2.0949595 2.5233645 6.84892 12.594056 -6.1977487 2.7620296 3.7158914 0.31711954 -3.2764478 -7.8068953 -3.6361954 -8.333841 5.4758325 6.2979307 -1.9910126 -1.3001814 -3.9440923 0.7948193 2.465345 5.5758233 2.454193 5.935977 -4.5165486 2.0687451 -6.549002 -1.1834852 7.6499066 2.820302 2.603875	(SC,RS)-sulfoxaflor is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has R configuration at the sulfur atom and S configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,SS)-sulfoxaflor.
25201986	2.457936 8.300077 -0.2605736 0.43925402 -0.84680307 -9.058397 -1.6726679 3.498231 5.363633 1.9511021 2.9083953 -5.510113 -3.4571846 7.37264 -0.54421914 -2.3644972 3.659451 0.041085824 -11.14895 5.180639 -5.6842036 -6.112485 -8.000405 -2.806459 -6.258963 0.3464415 -0.7805933 4.3932295 -2.1935947 -4.2817273 -1.002171 -1.2010969 2.7982259 5.4622045 8.862678 1.2376156 -0.26365137 3.5388558 -1.237296 -0.3283071 -5.706655 1.4842274 -0.35337913 -1.7156969 -3.914428 1.2199966 2.5194623 0.6919318 -1.9413221 2.7180212 7.3244443 -2.3307276 4.0024185 2.2520778 4.522959 -1.3176826 -1.5146393 -0.9284783 -4.575191 -1.8339384 3.227068 -2.606405 -0.17279394 3.3565154 -1.6652725 1.0353931 2.7857697 3.9559379 0.85257864 -2.9664226 0.45210284 3.0847297 -3.8386846 0.15798455 1.5322671 -3.1165428 -6.7436337 6.7118893 2.5774732 3.9538584 -2.5167322 -7.3063183 -1.2834564 2.8625338 0.7116308 -1.9883975 6.5936546 2.3747306 7.044162 -4.433359 -1.6124907 -0.46862787 -0.060195073 0.17366132 -5.082636 2.6675901 5.1501 -0.07648989 0.26417798 -0.8382384 2.3600001 -0.73910385 -8.18969 -0.956046 3.4442084 -0.3969168 1.5502502 -2.4347286 0.8899791 5.7504163 -5.0434165 -1.3330698 0.3770799 -0.49176565 9.96378 -1.8188962 -2.1740544 -2.5854511 7.3586698 3.9435346 5.8253613 -0.99034315 -11.9791355 -1.4642084 5.22552 -9.923323 10.983449 5.9990315 -0.8107101 7.466077 2.679687 0.670727 -7.548484 6.6606593 12.721825 2.2036648 7.821626 0.5702949 6.853642 7.6932793 -0.5883872 -1.5550897 1.31694 4.7698565 10.380454 -1.4790139 -3.5510786 11.006422 -4.7722573 0.5112033 5.2536674 1.7276124 -10.471543 -1.9816473 -0.32573655 1.4357308 9.07664 5.5668907 7.2540936 -2.9474313 -6.205161 2.032331 -10.241099 -1.6763154 1.9114199 -5.781927 13.276582 3.1485336 -6.9546704 -2.5667586 2.2489266 4.757158 5.413775 -3.687451 -1.2050047 -1.2931099 5.488814 5.8447237 2.9179564 3.0195298 -3.0196664 1.1770395 -5.3292465 -2.3588085 2.1624687 -4.1117826 2.0719306 -0.986707 1.7348783 -0.7905057 5.574348 4.824545 3.2478144 0.79557794 -3.8194315 3.7024565 2.7551112 -1.4037794 -2.7889442 0.7041534 -2.272526 -4.083249 4.0473666 7.61981 4.1529636 3.7682164 1.333979 -2.534857 2.4995584 5.826609 2.877342 -0.56717217 -2.2066865 0.4327165 -0.37637332 1.7296231 1.0627724 0.2631867 2.075837 -0.8917985 0.23708342 -6.543285 -2.1867352 1.1187091 -4.0284214 -7.405114 -2.1057134 -3.3212607 0.36014426 -2.0596535 -0.9211324 2.137704 2.7589905 1.1257744 -0.71603394 -0.6295377 6.5707345 -1.1412475 -1.0188136 -3.4158318 -0.6393469 -5.171031 -4.018779 -0.96352726 3.9536836 -1.0115563 2.0880172 0.09562663 -0.015018225 -1.1629993 5.8698444 3.0277176 -0.43826962 0.7939742 0.2340906 5.59018 1.0521824 -8.32464 -2.5394404 -1.3424392 -2.5829115 -2.174929 -1.2973092 0.9223083 -1.14539 -3.2273083 1.1718113 0.8056992 3.7740183 0.51392126 1.5294263 1.6741863 2.222722 0.14990053 8.378853 4.548009 1.6579815 -5.6679263 -0.45196193 0.18963814 -1.3281276 -5.200802 -4.5707874 0.3211589 5.3215337 -6.5703034 -3.1125011 -2.517906 4.8182583 0.5704041 2.0919147 -1.8233523 9.490164 -2.12676 2.9148555 -5.9911747 -1.4971731 -0.8786273 1.8595183 4.3851852	5,6-dihydrouridine 5'-monophosphate(2-) is a uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate; major microspecies at pH 7.3 It derives from a uridine 5'-monophosphate(2-).
46891871	9.563328 24.370312 4.497018 -12.165585 -5.0046077 -15.342283 -16.023586 1.1867869 -23.726168 18.96869 35.816772 -12.754292 11.980916 5.816307 5.7333097 -7.098446 15.236298 16.395111 -29.770906 8.611187 -0.7517144 -1.4551282 1.6661365 -17.482508 -15.514876 10.4956875 3.5828555 27.730764 -11.105618 -13.827275 0.35916054 -13.222293 -11.937329 8.557284 35.67079 17.459267 1.7609859 21.030094 0.83663476 10.6782255 4.95345 -20.78785 -7.748649 -6.953111 -20.862736 7.241981 1.5897229 4.460849 -8.745997 9.745824 23.64765 14.650992 18.21429 14.014974 8.729484 -13.606281 -5.623204 3.079105 -2.3679657 -11.524037 1.5073408 -22.86852 -1.5240781 30.752117 5.6738095 3.9853168 6.6567917 -0.77415246 15.088993 -24.520329 10.623481 -3.3250525 -11.579377 4.1910563 -1.7246654 10.295509 -10.736557 22.65438 11.605412 7.7737575 -7.529004 3.3514295 6.3378463 26.113495 5.2202463 -0.97601 -1.8563061 -0.65361583 26.688301 -23.086355 5.1583614 4.8802404 21.392378 -7.992608 -8.221454 -2.2016678 1.8001516 1.6296483 5.841556 8.515032 12.094222 3.015898 -14.042307 -2.9594975 -20.63088 11.675669 -0.8683174 0.50879943 11.601602 19.097816 -11.640509 -0.5145873 -27.54188 -12.288611 -1.6535469 8.608498 -22.880573 18.579329 16.6705 19.298916 34.915924 -0.7918457 8.319653 2.67352 26.344666 -47.284912 25.97509 35.386833 -12.973623 29.762945 23.1766 -17.56229 -12.328657 8.511164 23.742771 -10.354254 10.421187 -0.24086572 27.004768 14.180206 -5.240751 -1.2069929 7.342149 9.99741 22.429901 -36.93744 -7.7466683 26.359825 -20.269735 -2.8682566 -0.52173316 -4.116811 -26.602709 4.173569 -6.0449796 5.2591476 0.38132003 22.559309 36.1617 -10.623827 -26.269398 14.602706 -4.8858333 -11.0616865 23.805347 2.3141093 7.4806232 24.542942 -10.124103 12.780731 1.9117858 17.546192 -0.2684007 9.232828 -0.059695646 5.7073426 29.9463 6.137595 -13.389069 -8.432355 -0.4888752 7.580926 -10.390972 -0.8539508 18.373806 4.3176813 -7.8107557 -4.396096 10.397764 14.371526 3.8646712 26.263615 5.9443917 -4.9585876 7.9898486 14.596369 18.411064 9.074979 11.567223 7.4525356 -0.8056954 4.520598 7.226896 -0.57339305 11.871055 -9.653984 1.941391 -13.000219 7.95401 -4.4101477 -9.7117605 6.7831554 18.313662 -21.962603 8.552564 -7.3743043 6.6656375 -17.101017 17.202381 -9.775993 -11.41433 23.842648 -15.729367 9.239306 -38.486256 12.414708 -21.785149 -4.6384664 -11.613433 11.121001 16.277937 6.051099 -1.8256325 -14.941682 7.782302 1.5027016 26.993189 -8.904171 -22.19996 -17.313402 -5.939647 -1.5824702 4.664629 -6.8139124 -0.51835686 11.356523 -8.071177 1.577424 -7.7560215 31.705988 21.837458 5.249099 -3.064859 2.0567307 12.743171 -13.080049 23.086193 -7.2105455 -22.067984 -12.629705 12.591564 -10.903491 -9.557697 -10.639254 7.4638934 3.1079829 17.685415 -8.893193 20.34279 -7.589928 -12.538295 -3.0848973 0.07859801 2.8066962 -3.0395067 35.131573 -1.9830583 1.7779309 20.696695 -10.380287 -14.136319 16.003216 -10.952208 7.6325555 17.539694 20.167038 5.0956664 -16.172255 15.814991 17.066542 9.744107 2.1874702 13.215893 -4.1035495 12.662494 -1.1541518 3.2041752 3.4691036 0.86991674 4.1793394	1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which both phosphatidyl acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
165339	-0.46385834 1.8103288 -0.8380448 -1.1265769 -0.6841752 -2.659422 0.6015103 0.95287305 -1.2153046 0.7095377 1.5197183 -2.914186 0.83160895 -0.43023258 -0.34586373 -1.2079463 -0.91349363 -0.61791813 -4.1239986 2.6534965 -2.1185617 -2.0866277 -2.0300384 -2.3775725 -1.0166731 1.6995714 0.18738993 1.0724256 -1.2869577 -2.6748633 -0.8330417 -0.6938866 1.2918731 2.9704409 1.6344792 1.6687275 -1.6253693 1.8110715 1.4951012 2.337257 -1.0013689 -0.25785986 0.20317508 0.6435836 -3.032496 0.5447353 0.49052274 0.17007324 -1.809373 1.3349929 1.9925503 0.38776612 0.11248045 1.5540917 1.8647146 0.47668368 0.42591354 0.18772507 0.004722897 -1.2981007 -0.98085296 -2.7100444 1.8120055 3.7281854 -2.7738605 1.806296 0.96386814 1.1761925 -1.4140282 0.9960284 1.2410209 2.0029552 -2.0570962 -0.5778802 -1.4757173 0.0012394637 -1.3317808 0.5035243 -0.664507 2.0476034 -2.4884658 -0.5986885 -0.02983138 1.8627377 1.0658927 -1.5525854 -0.63036716 1.257936 1.1838427 -0.013292268 -0.6776377 0.13845435 -0.05341926 1.6684028 -0.531847 0.32119158 0.5849416 -1.1520476 -1.4995368 0.44117445 1.5593493 1.1101016 -1.0950571 -0.8010465 -0.2596349 -0.9730287 -0.21879637 1.1896584 -0.9090671 0.7629722 -0.44107416 -1.2142442 -1.7304035 -0.021691855 -1.0208536 -0.33493504 0.6439329 0.7880691 1.4632667 2.0058246 -0.4901719 0.31554613 -2.3181694 -0.48912925 0.3388342 -1.0485928 2.877674 2.1138146 -0.99396306 -0.3256053 2.701389 0.53380907 -1.4666862 1.5661672 2.5453718 -0.30109042 -0.7505824 0.33729833 3.899595 0.31709734 -0.106297836 0.97007185 0.88420296 2.0689917 4.4431686 -2.8689568 -2.0165226 2.675755 -1.3614109 0.9911497 1.2170494 -0.3745758 -2.3520486 0.9093371 -0.25054452 1.1448706 2.0685043 1.8833442 1.115767 -1.3157725 -2.1833355 0.4732615 -0.6790324 -1.2844905 0.09434715 -2.9334748 4.6563826 2.1651177 -0.76203865 0.06299692 -1.0796111 0.76461244 1.0140741 -0.26317352 -0.056724407 -0.337457 4.9629936 1.3145374 -1.9179181 -2.59148 1.3102621 -1.3256426 -2.66685 -0.18675189 2.0574272 2.3381784 -1.8493518 -0.98318696 1.815827 0.7957272 2.6224246 2.529456 1.1821741 -2.352325 -1.0736852 1.1614311 0.41366774 0.49520198 1.5244733 -1.3990979 -2.0582511 -1.195824 0.9130284 0.94642127 0.06591755 -0.4547137 1.1704981 -0.5550178 1.7279583 0.5364618 0.5193429 1.2329961 0.27002484 0.25605327 2.0748382 1.1565112 -2.274229 0.59971267 2.077812 0.71772754 -0.52833897 0.7618762 -1.1054968 1.8941852 -4.37555 0.07678351 -1.889806 -0.115784585 -1.8721132 1.7101244 0.87170315 2.5967703 -1.4890797 -1.1875145 0.35484296 0.5485959 1.1518778 0.03240137 -0.45898145 -0.98273647 0.6827754 -0.6300888 -0.0533263 -0.04219857 -0.32195944 -1.578566 0.045038454 -1.5017304 -2.0156474 0.34062815 2.2453744 1.0446687 -0.26421565 1.4849223 -0.63054883 0.42633548 2.3594713 -2.6773949 0.23137663 0.299546 -0.06287497 -1.9659572 -1.0593197 -0.38530454 1.1436404 -0.09861222 3.5616703 0.47899026 3.0336227 -0.90163636 -1.2841355 0.24816588 1.5914103 2.1193068 2.6826954 -0.048626147 -0.13638204 0.012615383 -0.36599803 -1.7862935 -1.6501235 -1.0605613 -0.07108038 1.0130868 2.6438081 -0.8054525 0.1289801 0.9006663 1.8523191 0.26526234 4.0397673 -1.1803458 1.8232831 -1.5490836 0.122605234 -1.9925803 0.51427895 0.48974478 2.285259 0.36795506	S-hydroxy-L-cysteine is a cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent. It is a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a S-oxy-L-cysteine.
70679207	4.571504 9.886266 3.0185046 -13.775228 6.0942597 -13.986771 -3.6249337 10.883671 -8.957442 5.803067 12.952136 -19.510057 0.49530658 0.72510386 -2.5209708 -8.343112 -6.697662 5.500924 -22.442467 2.1642442 -15.104108 -12.831311 -3.6633909 -22.206232 -9.822991 15.126779 1.8170716 17.520529 -11.091643 -13.979694 2.1581962 -10.3669 -3.9899123 12.057712 15.156888 13.439151 -8.941879 26.292116 -7.2707253 13.540964 -6.458953 -15.061142 -4.480806 -5.6874056 -21.331861 0.99713326 -0.2918449 4.580125 -0.7554841 10.871379 16.18877 4.280616 12.099224 7.831728 13.405753 -13.173185 5.72477 -0.48688024 -2.2997336 -8.893212 -2.7201304 -22.004776 9.498258 22.982552 7.717865 3.1817489 2.9634666 -2.926116 4.0723557 -4.804953 -1.0352356 2.0356584 -12.11054 10.843141 -4.407022 3.057042 -8.082396 9.205718 3.4592183 7.5466347 -13.691374 -3.4413917 -0.12840346 11.683897 4.049962 -4.951117 11.501765 8.216012 25.452456 -7.0975046 -0.0056418926 7.811762 9.815143 -3.4146383 -0.66238046 4.2299185 4.639994 1.0540287 7.346444 15.348478 11.804666 10.174347 -8.412022 -3.4775345 -15.269821 4.4860387 -1.0094372 2.83338 7.1334896 19.360735 -13.395795 3.3125489 -18.066452 -2.0937958 8.01327 1.2273204 -3.504076 7.8340592 11.321337 17.894646 22.08139 7.7827153 -18.115246 1.5290593 6.453643 -31.36926 18.800304 25.827522 0.41946787 12.36021 22.8345 -10.489236 -11.194996 9.258783 13.782347 -4.014056 7.412718 3.9471934 28.945963 -2.13583 -13.204723 1.2369857 1.3169714 10.909812 24.162899 -28.995375 -5.472116 21.191978 -16.314741 1.7264699 7.2215724 -0.71585333 -18.932405 6.764735 -8.0592785 7.0654774 10.240501 20.796534 27.210772 -1.9704169 -16.136185 6.7001376 -13.004012 -15.7263975 15.122722 0.3441138 13.584783 15.510861 -8.601127 13.097763 8.58595 22.87218 -0.5402631 0.92453516 -5.823636 -3.7667432 31.420855 14.2321415 -22.929012 -29.20293 2.7672517 3.20145 -10.888815 -0.50028217 14.489638 8.23621 -5.263133 2.976268 10.368038 17.759972 9.323005 25.949703 -5.1174755 -5.150273 -0.37583783 1.8712164 1.0695952 12.682637 6.548989 1.7038703 -12.884447 -1.9116985 7.1950617 6.813285 7.275585 -10.530246 1.2770791 0.5674285 4.6659846 3.4332342 -3.9234526 -4.5286183 4.58622 -12.752049 -4.52307 3.1267967 -12.360764 2.3803737 18.292095 -6.853193 -6.698873 8.94382 -8.136663 6.408175 -31.673866 -0.79791886 -10.848253 1.2607988 -11.230113 15.497355 2.257383 6.984486 -11.400589 -8.755174 6.5704155 -2.3821576 19.435644 -0.06869958 -9.680469 0.735813 -1.5625266 -2.7799687 7.9134464 -7.311811 12.118245 6.1993465 1.160381 -4.6661763 -6.4727488 11.987533 9.687888 3.3947496 1.3091459 7.2660785 0.39105013 -4.3821983 9.692578 -13.201486 -10.770657 -5.075505 6.2964396 -9.99557 -2.0471466 -8.889321 14.198071 1.3991635 3.4910593 -9.657036 15.264417 -7.842358 -7.4116955 -6.5119896 1.9332666 2.130685 9.802145 19.335087 -5.684892 -9.394009 11.256698 -7.170754 -6.8456326 -3.5470574 -7.569415 -0.3747107 19.37689 4.993159 2.2980647 -0.2555386 11.769148 7.8154936 17.574394 6.0576305 13.706254 -8.00453 5.8941274 -17.619003 1.6535332 4.3572383 9.349156 10.898668	N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
3052776	0.88151896 3.3397923 -1.6263142 -0.35996848 0.65980244 -2.0730317 -5.722685 0.22827488 -3.276523 3.0409868 2.9365242 -1.6211942 1.3011179 2.891595 1.0816106 -0.5192513 2.3544207 1.5615919 -4.287052 3.437482 -2.1698823 0.47370103 -2.9085097 -3.9427276 -0.45528167 1.5896713 -0.9311646 5.7968636 -1.0806398 -3.052486 0.24396984 -1.2665308 0.8356248 3.1272378 2.1428952 0.43261713 0.71027327 2.7949114 -0.42751265 -0.37171414 -3.201736 -0.19588324 3.285826 -0.67150956 -1.5601889 -3.3485878 3.1457937 -2.1857262 -2.0699184 0.8834416 3.724084 -0.31731153 2.3618252 1.1183994 -1.4074721 -0.16689788 -0.41799927 -0.10006803 -1.9777987 -0.7290927 -1.0912479 -0.94586504 -0.55027974 3.49309 0.7571995 1.4310548 -0.69546294 -0.57167065 -0.47875834 0.72984874 -0.53126204 3.4745264 -0.87296695 -0.13450111 -0.40085822 -0.96200895 -2.428398 3.8080356 2.9806077 3.8335414 0.15004748 -0.81323135 0.09348902 4.190445 -1.416269 -3.3386564 2.178943 -2.5564175 6.9312043 -1.6863066 0.6063386 -3.5159597 -1.9682565 0.79079217 -1.2058913 1.2553288 -1.4645686 -0.86228037 -2.5590267 0.73068106 0.69677925 -1.6314045 -3.203867 -0.8564983 2.0128365 1.0351894 -0.9017916 -3.1050537 -0.90011704 3.4537282 -1.7953138 -2.292324 -1.1905057 -2.0873513 3.9272182 -2.3921835 0.900857 1.5107439 1.2656176 3.3805578 0.8666901 -0.46790862 -2.129427 0.040893868 5.2535353 -4.899721 4.1113267 3.4814334 0.19232267 2.602563 3.0763342 -0.26807204 -3.8465517 1.1008606 3.5712988 0.9863211 0.1246675 -1.5206817 0.8404742 1.9894476 -1.2769539 0.62468725 2.8296375 2.2739491 2.7140055 -2.4956653 -2.3917072 2.3411012 -3.8723485 1.17272 2.3851025 -3.0636666 -3.2949014 1.2728571 -0.021480069 -0.5793232 1.3945737 0.6333402 0.83764607 -2.602179 -1.6663756 -0.23110826 -3.250149 -1.489801 0.28564838 -1.9651664 4.1607504 2.020131 -0.8228721 -2.074387 -2.3241117 -0.7648038 2.7714434 -1.4327774 1.1832424 -2.5767503 1.4307425 0.40526357 -4.5491576 -0.6813869 3.162447 1.4267827 -1.6861414 -0.6494994 2.9890063 0.7603602 -2.2521026 -0.06972076 -0.7274243 1.7102069 4.7520914 -0.0765986 -0.5543364 -1.821518 -2.897259 -0.40095827 1.9715993 0.8144558 1.7342671 -0.17060897 2.2545824 -3.8738217 1.9962522 1.1562228 1.7850956 0.7137874 0.06439673 -0.8187345 1.8036609 1.2325927 -0.9070584 3.359255 1.3035355 -0.76473314 3.3910308 1.8101513 -1.7523617 -0.04995078 -0.19313207 -0.513442 3.080431 -3.534377 -2.1913407 -1.6583174 -3.5286746 -0.56128746 1.2917726 -1.2778583 -1.1856717 0.6068417 0.10309568 2.9380996 1.3800673 -0.35516772 -0.1147598 1.4718062 -0.4869706 1.1761847 -0.6607806 -1.2662855 -0.14592811 -4.130964 -1.446062 0.10278084 -2.0280838 -1.3280684 2.4224694 -0.3292272 -2.78252 1.042873 1.3432326 3.43732 2.9238143 0.88053894 -1.587034 0.16748498 3.7026649 -3.8385918 0.010327086 -2.5933843 -1.3329529 0.07219981 -3.0707583 -0.8419516 -3.4729414 -3.0466166 -0.29449442 0.4980699 2.42506 1.7670871 -0.34912387 -1.5889709 0.34134442 5.568968 5.679095 -3.0059261 0.6653458 2.829084 -1.3105233 -2.1525877 -4.7695155 -5.379294 -3.0684698 2.7105117 2.268309 -1.5629716 0.08485511 -1.2830672 2.8201518 0.7811902 1.6602318 1.0070858 4.9781938 -0.8821603 1.4432548 -3.9594576 0.9476691 -0.13541469 0.78887045 3.2081168	Rasagiline is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a neuroprotective agent. It is a secondary amine, a member of indanes and a terminal acetylenic compound.
160471	-1.0098413 1.4336885 -0.8006003 -1.8731248 -2.6838367 -3.208922 0.23358543 0.057763405 -0.99279135 -0.26271963 1.474987 -3.4362488 0.13152465 0.5571996 -0.47845277 -0.54153144 -0.9189298 -1.3527511 -4.0769415 1.6452235 -2.7160995 -2.6974556 -0.9597036 -2.271664 -2.175076 -0.12719688 0.75023466 2.061059 -0.8197173 -1.8122227 0.8202169 -1.6464587 -0.55373305 2.931308 2.4355567 2.624399 -0.87740076 0.9649926 -0.54141116 2.5602877 -0.82825166 0.498047 -1.2274513 -1.1414306 -2.173501 -0.24425656 0.9460967 0.65994686 -0.4041578 2.5157378 2.701279 0.83317715 -0.13698068 1.5038029 1.2105622 0.9189485 1.5991135 1.1897824 0.05448235 -1.7964737 -0.46065298 -3.0760698 1.7552081 3.3934216 -1.9783458 0.927464 2.918977 1.690602 -0.4849822 0.405533 0.4180531 3.0681503 -2.4382641 -1.349258 -0.9442336 -1.0326743 -2.4214246 0.9906797 0.39586842 2.704342 -1.8534044 -0.19266602 -0.49416256 2.3660705 1.3413773 -2.7282386 -0.551801 0.48132 3.3598018 -0.18130681 -1.2901747 -1.5253266 -0.38047165 1.3799897 -0.53082305 2.4308743 0.15248196 0.93115246 -2.0959268 0.16141558 1.2649597 -1.0569474 -1.2942139 -1.187994 0.46257532 -1.0242319 -2.8691907 1.1364292 -1.106771 0.3939675 -0.34358206 -2.9183586 -2.1855035 -0.33461264 0.26458123 -0.46297824 -0.055182204 2.2140992 0.7001948 1.9494205 -0.22583091 1.042694 -1.3887477 0.2012742 0.12544371 -1.7161119 3.387403 2.8616607 -1.5078709 -0.47316986 2.5095196 0.61088455 -2.9061265 0.7230607 2.2845545 -0.4334911 -0.8595863 0.8220628 4.5580397 0.09541264 -1.1934345 -0.24029544 -1.3638421 1.6959505 2.6787488 -4.1924047 -1.0948606 0.75051916 -0.51867735 -0.15878917 -0.7187397 -1.189892 -3.7590678 2.1663857 1.307369 -0.61570364 1.7553325 1.37799 1.5198883 -1.6780071 -1.6080012 0.63029826 0.29893225 -2.085584 -0.14478406 -1.0899545 3.6012368 1.5853395 -0.98899627 -0.29887682 -1.168721 2.9036481 0.74031 0.75375247 -1.7231226 -0.9684833 3.0686803 3.3377292 -2.4857748 -3.5161023 0.6668698 -0.8015364 -2.7005155 1.2802558 1.7059779 0.91815823 -1.294346 0.9544661 1.2968742 1.9325024 1.7105864 2.211971 1.2081993 -2.1211379 0.781525 -0.6551713 2.0630403 1.0949955 0.5236489 -0.36651137 -0.6225664 1.2128967 0.5621613 2.139952 -0.7200128 -0.5164915 1.5813717 -0.14170155 1.7729259 0.61155623 1.9256476 -0.9341502 -0.54236996 0.461681 0.7983506 1.4847152 -1.4848208 0.09650465 1.5835887 -0.012769893 -0.7730237 0.1057104 -1.0988533 1.3019744 -3.03049 0.032628745 -1.2783592 2.0754128 -1.9415895 2.092749 0.8473245 2.1906173 -1.7143396 -0.6589526 2.0761175 -0.64521223 0.15263556 -0.47134337 -1.26036 -1.250411 -1.5472049 1.3633807 0.5763197 -0.0073730648 1.3467901 -0.96345747 -1.1160384 -0.927438 -1.9649478 -0.77322143 2.404146 0.6474351 -0.7867141 1.6898556 -0.5274285 -0.37790543 1.1719568 -0.09542867 0.20590599 1.2771628 0.11461641 -1.405055 -1.0777992 0.5360036 -0.21688539 1.220563 2.150217 0.052589178 1.698662 -1.624357 0.75514287 -1.1651107 -0.6942493 0.9362639 2.6405344 0.4815406 0.4297415 -0.03485684 -0.5779226 -0.8663856 -2.0698333 0.88569164 0.5510291 1.9664562 2.5626585 -0.49419546 -1.1343997 0.99164957 1.6623656 0.40828022 3.3607721 -0.73293525 2.3402407 -3.3661995 -1.9906721 -3.516429 -1.6838287 -0.56653935 1.3347845 0.98693967	3-hydroxy-2-methylbutanoic acid is a 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively. It derives from a butyric acid. It is a conjugate acid of a 2-methyl-3-hydroxybutyrate.
25144999	9.635356 13.409295 0.85260546 -13.802139 -8.0120735 -15.532735 -9.64119 5.8615475 -13.982227 12.702349 20.169298 -11.793692 11.919695 2.9966488 5.2161546 -11.708418 9.91983 0.78915584 -25.089464 8.886545 -7.1650877 -13.891415 -5.5802336 -15.106846 -14.163687 0.6800653 16.545895 21.364187 -8.224418 -14.572077 -1.4261453 -4.5442433 -6.632607 8.730686 22.480839 12.624554 3.6750884 2.9290206 3.484488 8.144243 3.9535236 -2.671293 -1.5447145 -2.5569787 -8.56275 7.2958045 -0.6852892 0.1638925 -4.123191 1.1049953 14.093159 7.861173 3.2298849 8.0770645 1.7145773 -2.041036 -2.8074381 3.3302324 4.4722567 -9.569481 4.1024075 -7.019199 2.5248523 12.722251 -4.4617796 6.7406826 10.322448 2.5059857 7.236114 -11.313567 12.322725 4.6596904 -18.968637 -1.020206 -8.052219 -0.26333225 -15.682789 8.4773855 6.7939835 12.947839 -9.9169855 1.3706156 -1.8510703 18.01866 5.3320384 -7.3715825 -8.770815 -3.8032594 15.719523 -2.8561878 2.0793524 1.1136042 7.331802 5.11721 -3.5537138 4.9662256 -0.035566345 -1.2682737 -8.228642 2.6306863 9.871304 -2.2755437 -8.535186 -6.055483 -3.2790039 5.0834503 -8.829998 2.7349913 2.74098 6.6691704 -7.2585297 -3.9461067 -18.450666 -7.525767 -1.7369244 -4.0084596 -8.579782 15.663297 6.4142237 17.263636 13.74642 -3.3288736 10.475082 3.2461205 9.6001215 -22.139782 17.45391 16.017748 -5.4409895 9.223765 13.473746 -2.6459513 -14.275858 9.981729 11.520345 -9.455697 -3.8379533 -2.168828 24.662561 8.234266 -3.2081413 -1.0331806 2.446838 10.114642 13.8396015 -29.34325 -7.5777392 9.128313 -8.982581 -5.926253 -6.7566476 -4.3050313 -14.897931 10.2603 8.675093 -8.738294 -1.1801945 12.457792 18.005617 -5.6443577 -16.106722 11.309008 2.502193 -9.849371 9.944112 -1.3708425 9.509322 16.859484 -7.821799 1.1589216 -5.513513 20.571085 -0.71549416 8.13692 -7.4668226 1.5580713 19.387857 11.215324 -9.846955 -11.726705 8.488918 -1.0222719 -15.417284 -0.013497103 6.0063868 5.277458 -13.978338 1.3912747 0.39549223 6.9453716 10.222168 17.05154 7.3086357 -9.618098 9.899522 7.8959136 15.57074 0.03243351 9.998566 3.9608607 4.9801435 4.2224865 1.0660532 2.9447033 -2.9575372 -5.840635 6.257164 -7.795425 11.761534 -2.3912795 2.2114162 4.234306 8.749777 -5.0629926 8.377364 -2.577966 -0.6448468 -7.8457384 7.31722 -0.3172505 -0.71987796 15.249904 -9.383566 3.5334392 -16.746946 9.484479 -8.0017185 4.83915 -3.9132404 11.3864765 4.458214 9.004573 -1.2682568 -7.2480116 6.71989 -5.5653353 -0.7295798 -9.393383 -9.180943 -15.793312 -5.934669 3.121815 2.8414092 -8.636947 0.5890854 9.455544 -7.2732043 0.15166503 -8.921928 9.391577 9.687709 5.8201885 2.620106 4.024015 -1.9631815 -7.75962 12.646487 0.74269795 -6.422933 -4.4196825 4.100106 -12.147997 -7.3534946 -4.083132 -1.6150523 10.016805 16.447906 4.3133407 12.102045 -4.8676925 -4.897908 -5.7132144 1.3197438 6.048835 1.3423901 7.663842 -0.5178816 9.721885 4.972661 -4.1297393 -17.412086 15.845302 -7.0862026 6.174794 10.589921 5.08797 -0.48752362 2.4390259 10.395705 8.82765 13.60104 3.2731333 3.810639 -3.718474 -4.429409 -7.2401032 -2.1619058 6.3247776 8.178391 3.7402275	Bacillaene is a polyene antibiotic obtained from Bacillus subtilis 168 that is active against a broad spectrum of bacteria. It is notoriously unstable. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an enamine, a secondary alcohol, a polyketide, a polyene antibiotic and a monocarboxylic acid amide.
136181830	2.476009 6.6246986 -4.5200024 -3.256124 0.8856495 -3.4213164 -4.643698 2.0550995 -3.8756068 3.3340085 4.1199093 -5.686626 1.9157988 8.176064 2.8830042 -3.0412304 0.0065380037 1.4836191 -5.9374137 2.9647484 -2.2252965 -2.7243776 0.42990786 -3.837828 -2.5616097 0.27359167 -1.5159968 2.6772778 -1.4851415 -2.4304712 -0.8830857 2.8694735 2.960915 4.3940873 1.416434 2.8724277 -0.351666 -0.4425088 0.60352147 -1.106663 -0.20304514 1.7221117 0.2115501 -0.7516701 -0.6338743 0.52563906 8.131467 -5.38306 -0.54353607 -0.796685 3.3175695 0.92849267 3.2321122 3.4084675 -1.2844394 1.2871983 -2.2803714 -4.452594 -3.0703561 -1.2451085 -1.014799 -2.5187173 0.2285956 1.890191 -3.1078792 0.16440444 -0.5312592 2.327999 -3.0535154 1.2380412 1.7641021 2.3407807 -4.0645633 -2.9110882 -3.7015622 -2.239011 -6.5453653 4.9565215 6.546967 4.4814973 1.3757898 -5.0401616 1.670302 0.6240922 -1.2440349 2.2695773 0.2209831 1.4209118 6.4890556 -3.037162 -5.3171225 -6.717301 -1.7578448 0.8630917 0.040455222 2.1848617 1.6548555 -1.4152014 -2.9064329 2.1383338 0.52205074 -8.7977915 -4.930034 -2.6452441 4.2073183 -0.7085516 -0.70786655 -1.5947547 0.70628595 1.8290514 -3.0729725 -1.5677491 -5.5132604 -3.473765 4.630276 -2.3163302 3.3632848 -0.18408716 -0.27401352 6.099147 4.9047513 -4.645732 -4.7929263 -0.7243725 6.8497815 -4.5420895 7.1652603 3.5027235 -0.7314535 2.613757 2.5757544 -0.5857476 -7.369951 0.14946848 7.7260666 0.99973345 -0.3801615 -4.7531085 0.80700856 3.6811137 -3.6183574 -0.083248064 -1.231752 4.017067 6.7896414 -3.4587665 -2.5742283 3.627898 -6.62762 1.3218716 6.7588663 -2.3481057 -7.465813 1.1569567 -2.9188306 -1.6267666 3.4311652 1.6094389 -1.0602199 -8.264557 2.1537862 -0.5357654 -5.915602 -0.71751344 4.1467934 -4.772105 8.168458 3.0064487 1.9830701 -2.2061129 -1.2046456 -2.6837056 6.952332 -1.0011116 3.0716205 -1.9806271 3.2828243 -0.35965437 -1.3218883 2.025464 4.254367 -1.3062346 -3.19892 -4.7891498 3.3455281 -1.3018489 -4.494943 3.2239804 -1.1470062 -2.080766 9.802438 -1.217145 0.29879296 -0.8172231 -4.1245594 -3.1910372 1.1346633 -2.2218692 -1.9632802 -2.7487996 3.6545267 -7.746028 2.0852687 2.2991807 0.20716105 1.4712692 -0.8130989 -2.3059251 6.5513687 1.3032116 -0.1794441 7.3616557 4.0500083 5.3547463 5.5282865 4.3839664 -0.37902918 4.004662 -2.5033112 -1.8318784 3.306484 -10.1952305 -3.4830315 -4.035185 -6.4818187 -0.28094912 7.0771737 -5.786491 1.7584131 -4.3782125 1.5022533 6.258983 2.7038536 -3.4512618 -1.5524487 0.7660171 -3.402989 0.9942178 4.4998546 -0.42379317 2.8021946 -8.176871 -3.2960696 0.14867176 -0.45607018 -0.0008110851 3.7368562 1.7059474 -0.90429187 2.857297 1.243896 4.296188 3.2884088 0.8982322 -3.4219246 0.86750674 2.999276 -1.7904481 1.7385005 -7.803822 -0.5329402 -3.1601753 -6.4838276 5.227662 -4.0340714 0.12037568 -2.156345 2.2106433 1.0249813 5.4495845 0.37757343 2.3587847 2.436655 6.283901 7.119692 -4.6412716 5.409479 3.6843786 -0.5879978 -0.76020163 -2.5602467 -4.790354 -1.5084084 5.23255 1.6826708 -2.2672327 3.8169208 0.4660576 0.82957065 -1.4207604 1.2120234 -0.048001215 2.9111822 -1.6185591 1.673351 -4.2708907 0.29578567 3.8994043 0.32353312 -0.5207722	Oxidized Photinus luciferin(1-) is the conjugate base of oxidized Photinus luciferin arising from removal of the acidic proton at the 5-position of the thiazol-4-one ring; major species at pH 7.3. It is a conjugate base of an oxidized Photinus luciferin.
86289806	2.0923035 3.3256168 2.031082 -7.247855 1.0481473 -5.126829 -2.4469285 5.2997727 -5.3886905 4.153326 5.7686768 -8.018401 1.427628 -2.790434 -0.9287226 -3.6584415 -0.5814419 5.4762383 -8.862245 0.23283446 -4.4126215 -3.6769903 -0.16750619 -13.974532 -2.9568195 7.8898573 1.4597594 9.7681055 -5.7545047 -5.0038257 0.64406705 -4.22513 -0.3591889 5.5862455 7.9819894 6.218322 -4.6842093 13.567198 -2.1540298 6.8482685 -2.0738313 -8.606663 -0.5882706 -1.3979142 -8.9712515 0.9014407 -2.6276395 2.937261 -1.0825717 6.07302 6.1687794 3.7630765 4.903124 4.945002 3.710529 -7.0468664 0.35596284 0.21674731 1.6784472 -3.4973054 -1.7015427 -9.234621 0.5101585 11.425437 5.0334477 0.31989774 -0.82558906 -0.38191983 3.3167489 -3.880591 1.0901419 -1.7765886 -4.0977387 5.3662353 -2.401903 -0.19973303 -1.7754016 6.766802 2.1035047 1.6396956 -6.7401032 -2.247231 0.34536657 6.7607346 2.155158 -0.490226 0.89488906 2.3181665 11.0407505 -5.6269693 2.2140224 5.6189647 6.6057463 -1.0464572 0.32929844 -2.2588584 0.5147097 -0.93889225 3.3633804 7.5553365 5.3169947 4.1679482 -5.5375495 -0.87857765 -7.7920966 5.597889 1.4762502 2.437878 4.7583256 7.892323 -4.161867 5.877746 -8.188709 -3.14416 2.1783538 -2.0924845 -2.4142754 5.0881367 5.429094 10.671329 11.478204 3.6697893 -5.4838986 -0.6460224 3.8758175 -13.926538 6.80586 10.26386 -0.862625 5.6122675 9.731967 -7.862021 -4.441458 3.672283 6.797961 -2.3586771 4.960843 1.8408928 13.585465 0.1364311 -6.507187 2.0214987 1.2408031 4.7520437 10.481222 -15.270063 -6.608897 11.012652 -7.8389993 1.0988498 3.0140157 -1.0661008 -5.808563 2.9417503 -4.4889517 4.244228 5.3667617 9.585171 14.4769945 -0.7921187 -9.75559 2.5209002 -4.497383 -6.8124466 7.350751 1.5469166 5.9087253 10.156097 -3.9430208 6.5917687 3.4244452 8.255263 -0.9376234 0.9005569 -2.6823509 -0.4988798 12.8813305 4.458496 -11.865205 -11.407424 1.1292126 -0.12349421 -5.6690993 0.8429092 6.6099963 4.4275355 -2.356792 -0.018698812 4.518335 7.8647537 3.2690234 11.77571 -2.3340328 0.042645574 -0.32101056 3.4480615 2.467121 5.720863 5.8068633 1.8692572 -6.6061864 -0.3947773 3.707577 3.7761421 1.6093937 -8.558807 1.3650421 -1.0237311 0.6970397 -0.5522762 -3.9297867 0.33300853 5.517618 -9.683386 1.6141355 -2.508129 -6.6862316 -2.2363243 8.433945 -4.1709228 -3.2454011 6.6303105 -6.044585 5.129998 -16.575783 2.7492197 -5.566305 1.1535056 -5.216099 7.5501614 -0.050395027 2.2241938 -5.2423115 -3.2302244 -0.6029304 -0.6594229 10.00549 -0.006175965 -5.3698416 0.55223584 -1.8488426 -4.001643 2.163723 -2.371488 3.050025 4.2241454 1.7846184 -2.4698124 -4.402739 7.6489215 6.606008 -0.9820254 -1.3734818 2.745445 1.472961 -3.8127408 6.5760326 -8.083619 -7.045488 -4.753125 0.5524433 -6.326166 -1.0281028 -4.013559 4.0970635 0.0737237 3.5028455 -6.3751163 6.963746 -3.4098825 -5.840987 -3.3861535 1.3376513 3.1085954 -0.009512518 11.846229 -4.1481314 -4.0972295 6.1337876 -4.67044 -6.426688 0.27396786 -2.6456618 -3.2409184 7.2514043 3.4061139 1.4024194 -0.48874366 6.314096 6.8255243 6.830751 1.4261782 4.3680973 0.24881282 3.0629163 -6.160673 5.8191094 -0.5880997 5.1407933 5.4536757	(2E)-20-hydroxyicos-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-icosenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
53493848	0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 -0.82181084 2.2652965 3.1339486 4.588639 5.159151 3.3019655 2.159127 2.2805266 -0.16822448 0.33368608 2.8166761 0.12218943 -6.5178266 0.8799997 -1.3985522 5.571221 -5.115428 0.22866565 0.8000772 9.15668 -0.4985547 1.5301403 4.1966224 -1.5969685 -0.22730815 -4.6436534 -3.2335038 -2.518971 -2.298013 -0.025937006 -0.22729558 -1.7442565 4.621413 -0.6332567 2.534103 1.1608711 -0.004375361 2.3876219 -1.3987007 3.926642 1.5844672 -5.8625517 1.2957537 -4.0448737 -3.0656283 -8.710238 9.594542 6.473808 6.7591395 -0.2772779 -3.4938757 0.6372541 2.7320132 -0.12464456 -2.3254168 -3.1218188 -4.8265343 9.260219 -2.7725194 -1.7785889 -5.5386715 3.5968919 1.6501173 0.4046083 -0.6911299 1.8481505 -0.933365 -4.6320677 -0.32828778 0.5824584 -5.0164523 -4.8066897 -2.4883375 0.5863057 4.0669227 0.502182 -6.2539454 4.1822085 1.5456858 -2.825548 -2.2773554 -8.281611 -4.4794035 3.937683 -3.3993886 -0.4668898 3.8138196 2.4776523 6.985448 4.759519 -1.8081722 1.6192775 -1.6693419 8.519513 -10.703684 5.937665 6.2388225 -2.235355 2.5725658 3.0872974 -0.7294586 -8.882012 2.123578 6.397875 2.6663575 -2.7153673 -4.9918804 4.6123343 7.6259737 -1.6820399 0.66833234 -0.94693625 4.8905506 9.990694 -12.436775 -2.5492964 2.1759088 -4.8841224 -1.2306389 4.1817365 -4.1581235 -12.127499 4.291055 1.2536974 -0.6305304 0.3211016 1.7974461 5.120367 -8.254016 -4.497351 2.281798 -0.6212374 -4.1251287 8.547777 -0.47600067 7.4541063 8.268886 -5.3584986 -3.0445395 0.51319396 5.4032683 3.9810004 1.3819624 0.6483076 -3.0266092 6.897989 1.3207601 -5.0936604 -0.05935453 5.405805 -0.9869212 -9.102837 -2.7592015 2.2227783 0.31746277 -9.741021 2.5622497 -2.2425473 -0.73486966 5.4108334 0.19068062 2.732455 -2.0226176 -0.4812251 0.46983612 7.7296114 -2.7825508 1.0969808 1.330788 2.0007374 -4.1057973 0.9760154 3.5037181 -1.03627 -1.3379395 1.3104781 -4.474758 6.546378 0.359971 -2.557787 6.5847135 4.265 -0.8962519 5.6287246 -0.23329526 -0.8091484 1.6789012 -0.06526169 -1.9839168 2.9023674 -3.641111 -7.8323355 -2.3338094 -6.4399824 3.4849343 6.1135488 -0.9539985 0.9791706 -2.051476 2.9477494 10.407974 2.77473 -4.1303205 -2.5559034 -2.496593 -5.0669594 -1.939392 -2.5219285 -4.5944576 -0.5437534 -3.1139135 -2.4555519 -1.1453388 -0.753923 1.1336638 1.4625008 0.0006598234 -6.003234 3.4908826 1.1127663 5.273327 4.718663 -0.65519255 -3.2661579 -1.7904439 4.253919 -2.5535553 -0.7229533 -7.145623 -1.0129515 -5.616425 -7.2731457 2.5980277 -7.0793443 2.165012 0.032386735 2.2865016 1.7751322 2.8809073 0.6423639 -5.151444 2.223396 7.74559 5.343788 -1.4531703 3.3004527 7.8899975 2.5866733 -0.62458616 -11.594181 -0.69159085 -6.5645 6.5927134 4.167587 -1.1841383 3.514513 -0.3760414 5.215167 3.7101946 2.4341388 2.9636614 4.7959733 -1.2142072 2.020998 -4.155098 0.6060116 1.0939585 1.1884505 4.7899423	Nigerapyrone F is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1E,3E,5Z stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite.
25244135	7.730582 22.813156 5.0825243 -8.670294 6.8791065 -26.24512 -5.4002132 15.778974 1.6152257 15.455739 20.447727 -16.399553 1.6976833 8.788559 6.4266477 -9.382004 9.175692 1.9488695 -37.29673 14.901138 -19.570402 -17.78438 -17.89017 -20.756432 -18.204453 9.161744 5.1830845 22.37851 -9.621375 -16.178247 0.25241128 -1.6363561 2.3134274 17.628712 24.629095 10.705602 3.5686219 22.675882 0.48596662 5.2387915 -11.154052 -3.3403494 -6.1801677 -8.780364 -21.991592 1.0424491 6.5588098 0.86537135 -2.933365 11.443878 23.2093 1.7981462 14.2733555 13.293969 18.788408 -8.074218 1.8935325 -0.3005917 -7.4625154 -14.918826 3.9726994 -15.606503 11.099158 22.136913 -3.0140486 -0.09830298 5.676236 1.4878571 7.4664993 -0.13234103 2.064506 5.9398694 -22.946032 10.554195 -1.3551537 4.365448 -19.194384 13.101301 7.364164 7.3947997 -10.614039 -8.749753 0.2824465 13.956891 2.731917 -2.9554913 11.218525 5.9270353 20.916897 -14.242585 -3.11024 0.17922446 10.958569 2.569541 -6.685616 -1.7836597 14.211318 -2.7334852 7.427549 5.820859 12.290629 10.047806 -13.884753 -1.7980525 -4.1265798 0.9114183 2.3161397 0.3694144 9.120453 24.852003 -19.515142 -2.6916711 -16.567142 -5.3836484 13.648491 -2.618372 -6.4087086 5.760501 16.2423 17.640242 23.10172 -0.7062158 -23.660797 -0.31385702 14.787539 -29.43791 31.85198 20.074427 -5.7348995 24.72904 17.065174 -3.0564792 -19.925037 20.921833 29.999702 -1.5875287 9.949839 0.4908114 31.594336 18.249613 -2.8854196 -4.7801924 5.6695943 17.945917 30.677149 -29.408705 -9.445224 30.615767 -27.101112 3.4862304 15.746688 -0.37356675 -26.777945 5.526856 -9.247739 6.57022 19.391455 24.298609 30.063824 -13.564074 -18.297987 3.4028163 -23.053156 -11.967591 13.156822 -10.045567 31.118689 16.708954 -17.005655 0.28660244 7.3147936 15.699297 11.422961 -4.7652225 0.6947155 -5.404985 29.409225 10.2127075 -6.106298 -6.9292407 1.5721462 -1.8567808 -8.675647 -1.7112983 18.729088 3.1105433 -3.2951322 -5.2471933 4.21802 1.3147236 15.841542 16.070406 3.6671238 -5.4555883 -3.1774898 10.251172 5.3844385 -2.009114 0.40899983 -0.47321287 -8.321921 -9.65093 13.312903 15.839825 3.6664016 0.2148222 2.8481734 -5.589169 12.534381 11.667685 1.8656319 5.590227 4.2537146 -0.9984636 2.848756 10.576643 -6.1208143 5.7232723 15.028452 -3.3498998 -5.499905 -4.2032924 -11.035653 10.173225 -23.44983 -7.323607 -9.336404 0.7014846 -0.30427355 0.9269034 1.0612129 13.352205 -7.834506 -7.463835 -0.53378636 1.7212034 21.80379 -5.141934 -6.9960585 -6.960168 4.531548 -0.9218758 -0.13666524 -6.129825 11.841381 0.62470865 1.0580755 -9.243729 -5.6895595 4.379501 17.269245 8.005118 4.6876945 1.8763716 -0.9809655 5.679744 8.39611 -22.557755 -9.083381 -5.3673124 -1.804095 -11.227492 -6.686451 -4.5392303 7.6712427 -3.0091686 11.8216715 0.43343145 12.453523 -7.5122123 -2.4031951 3.7843134 12.631782 -1.3943231 19.928555 11.649411 -4.3427625 -12.410568 4.070751 0.061249048 -1.6474222 -3.9976645 -9.856815 1.2998192 15.147912 -6.245 0.9835723 -8.230287 11.75865 -1.4158683 16.01836 -3.456815 16.675165 -5.9137006 4.393951 -18.09554 -0.60662156 8.628861 7.0905375 8.306828	(2E,5Z)-tetradecadienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-tetradecadienoyl-CoA(4-).
1548971	0.8485708 10.973423 -3.1112282 -6.2892156 -0.57800364 -11.463908 -10.652716 4.2378063 -7.511262 3.6293092 7.9582257 -10.5228615 -0.39812446 10.706786 2.018153 -3.9973416 2.3330035 0.4196373 -13.997621 7.300854 -10.066828 -4.788448 -1.331392 -9.936378 -3.2226508 -0.40299696 3.327249 10.934978 -3.2120583 -6.2975636 -1.1192142 -4.0706706 -0.2497143 5.7466125 4.6587253 6.116243 5.0863385 3.4805205 -3.6537576 2.1479876 -2.8837085 1.0423088 2.227178 -3.8218973 -6.6630583 -1.9844973 7.090477 -3.333594 -0.44524416 3.4152458 9.751185 3.2528584 4.4299083 4.0889063 -2.9992583 -1.6237211 0.40787858 -4.8225927 -4.844548 -3.7742815 0.37406173 -4.065175 1.5227048 5.0507874 -1.1419445 2.692761 2.1361399 0.48952532 -0.9755524 0.54010594 1.4761854 4.9310884 -4.5184216 0.09414016 -4.5092483 -0.98329246 -4.809799 8.68641 8.046325 9.599184 0.10369221 -3.723681 1.4370567 1.9961257 -0.36388144 -5.658856 1.1223842 -0.97077256 11.82054 -3.2086647 -3.7779455 -8.1038475 0.6830908 -0.7904535 0.3975033 5.5986896 -1.368646 0.4255673 -8.945095 2.2219884 0.4713438 -4.737091 -6.2565975 -4.916124 1.4410188 1.8613752 -2.7121677 -0.54511976 0.13090137 2.878557 -4.805063 -6.4868813 -8.13088 -4.1431365 6.291812 -4.9670815 1.3367219 5.0006976 2.574641 8.243815 5.485036 -1.7339475 -6.4815984 0.9863429 6.8779817 -8.334017 8.22305 11.395571 -2.8474708 0.69427437 10.450099 -0.5049304 -10.339522 0.87855536 8.537812 0.47901034 -3.2512925 -4.940991 5.343791 3.2471602 -2.8729854 0.38174266 -0.45383012 6.9364758 12.06814 -11.889632 -2.14561 3.102117 -6.6663575 1.7240314 7.53347 -7.4633884 -16.074427 4.842655 -1.8051437 -2.0388312 3.9614081 4.802124 3.5154135 -7.7544293 -3.7808988 1.3792756 -2.4137356 -6.73709 5.716437 -4.40028 12.527499 3.377921 -2.638896 -1.0721298 -3.2601051 3.3310397 7.5000157 -0.78020823 2.4738064 -3.5327742 7.9641275 1.7291186 -7.101776 -5.1391096 10.369426 0.08940268 -7.9116054 -1.6152164 6.703982 0.7978523 -9.822452 3.3846145 1.387292 5.1995606 10.538256 3.1323051 -1.3258941 -5.081833 -3.6377988 -1.3135383 5.3177724 0.57426167 0.11313361 0.10131355 3.361417 -6.712662 1.0365055 2.4127862 2.135439 1.7046084 0.7269914 -4.935623 10.924931 1.9992651 0.97556454 6.8962965 2.5556571 2.1105113 4.791495 1.7439677 -2.8222 0.23304868 -1.39573 -4.5281587 2.0584521 -7.5719576 -6.736349 -2.0593328 -12.590668 1.2925959 3.5544472 -0.5003244 -0.48562217 0.7268825 3.836795 11.064402 2.4289904 -4.7805843 2.1632931 -2.7538257 0.1570876 0.26397783 -1.0651065 -4.1267266 -0.6411866 -4.666305 -2.298715 -1.1996466 4.403472 -0.6930674 0.32435027 1.0100929 -7.685595 2.6740403 5.931032 8.070761 5.064862 1.1758261 -5.2043114 -2.9190297 7.536396 -3.2124004 -0.80755013 -6.3658214 1.4926627 -4.610541 -6.411194 2.9877121 -5.777641 2.6483285 0.89532816 -0.6901113 3.1012754 2.4398005 3.6154585 -2.4621382 0.049024343 7.6425524 13.284085 -1.050401 4.5565352 5.066102 0.41235405 -2.900554 -10.416686 -3.4353697 -4.7888284 9.180576 6.621525 -0.76855356 2.486154 -1.1059144 5.5726647 0.4315133 4.56366 3.6352243 10.345391 -7.5883784 0.5310086 -8.5796795 -0.1685042 3.184982 2.3947225 5.5302405	(3S,5R)-fluvastatin(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3S,5R)-fluvastatin. It is a conjugate base of a (3S,5R)-fluvastatin. It is an enantiomer of a (3R,5S)-fluvastatin(1-).
9999819	-2.467561 3.3916392 -1.7791345 -2.473836 -2.563522 -8.886711 -7.785197 -0.6905585 -2.9953585 4.10833 10.683679 -8.870139 0.942653 12.27718 7.811233 -2.9931557 6.841293 -0.033504803 -12.59688 6.140715 -2.2518883 -5.659174 1.390909 -4.476423 -1.7517688 -1.0172157 -1.8977822 12.247171 -0.7636537 -5.919403 0.88259405 -3.6303773 3.415368 5.611956 2.18198 5.455273 1.0778446 3.7251453 1.7964346 -2.1732545 -1.0907831 5.75521 1.1262714 -10.32026 1.5563483 -6.7958536 6.11119 -6.4565287 1.5425872 4.4531894 8.764717 -3.8207648 6.0368414 5.437863 -1.1776991 3.285966 -4.759168 -4.788692 -5.489304 -3.004356 2.1219258 -3.0738475 -4.0672183 6.0564666 -1.1687489 -2.5153415 2.5439184 2.3446743 1.1644619 2.7734988 -0.8266798 1.0433813 -5.5577426 1.4659672 -1.2107693 -3.5384567 -7.1575155 10.40691 6.618369 9.349733 0.37467778 -4.8285146 -1.4571391 2.757889 2.1804793 -4.3763986 -2.69243 -6.878662 10.882335 -1.0157642 -1.4995012 -4.67095 2.6411717 0.7431416 3.364815 4.1601977 2.082058 1.0917268 -4.736138 -3.2678158 -1.0071107 -9.535733 -5.7765765 -4.0269284 2.304594 4.9496007 0.80512816 -10.438849 2.0488644 3.9461904 -3.7427447 -3.0885916 -7.8023725 -1.9959774 6.768473 -2.2824574 3.449873 1.1907321 1.8841085 5.3490686 4.633369 -1.1520603 -1.3407876 -0.2150486 10.427003 -12.065364 8.325906 4.305164 -4.0531836 4.807155 5.2194057 0.60581654 -10.590927 4.489456 8.671963 5.954641 -2.8769934 -1.5207831 3.4017851 8.328195 -4.4982243 -0.8700459 -3.9353635 3.692881 10.180765 -10.545754 -3.1036532 0.18165606 -5.3513083 1.0815742 5.473335 -5.3218236 -14.3462515 4.793072 -1.4541835 1.6343801 4.4911647 0.49186832 4.4565744 -9.364446 -6.0322733 0.39265805 -0.78166056 -4.243831 7.921416 -2.6405969 11.812967 9.277384 -8.782818 -4.3361425 2.4621043 5.1488037 5.107096 0.7329837 2.9784038 -4.3493605 4.886142 3.0505314 -6.138248 -0.6593396 6.666428 1.1051939 -8.146924 -4.259283 5.062562 -1.0574162 -13.451677 6.0727725 0.10256466 2.4949682 4.681971 -2.0111694 1.2903357 -3.087513 -2.5198622 -3.0078537 8.375646 -2.8949175 0.7631179 0.46842486 1.0834429 -5.5388837 1.8672107 5.1150327 -0.29508293 0.29514617 2.2426465 -1.9032182 5.7417154 3.5109491 -4.282621 7.349901 1.256967 -4.042134 6.6240125 0.3607536 -2.6586928 4.803358 0.94855326 -1.2170503 6.4608455 -7.6194687 -7.2789264 -1.7679334 -7.4897575 -0.12087048 7.674156 -0.6755173 2.8651254 -1.6758411 5.9716716 12.525972 1.1589264 -5.752202 -0.43847534 0.86942476 -2.9756353 -1.2100664 -3.0084624 -5.9477763 -0.58275646 -1.8756999 -4.653956 0.28915855 -3.039009 -2.968967 3.789326 0.6333766 -6.5303974 -0.21564066 0.12679937 6.289679 5.7880898 -1.836959 -3.3509707 0.42868152 3.6117826 -3.276358 1.8496343 -7.2385416 -3.8093898 -5.448864 -6.601405 3.8661 -6.0336523 -0.98444754 -2.293737 1.2277282 0.82467663 3.013122 3.31322 -5.6671143 2.6290567 10.460317 9.983886 -4.3283777 4.2308264 8.370797 1.8659227 -1.8892455 -13.272875 -4.4287186 -8.769365 9.27789 5.2052007 -2.215607 3.898153 1.3575959 6.0238457 -0.21858627 4.515375 2.460998 9.178197 -3.7080462 1.3909051 -5.7388926 1.7112283 -0.34618306 2.546799 9.000575	Praecanson A is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 9 and a dimethylpyrano ring substituted across positions 3' and 4'. It has a role as a metabolite. It is a member of chalcones and an enol ether.
72551478	12.238796 28.873642 8.106553 -14.501741 5.074441 -29.65735 -11.602969 16.408117 -8.098633 22.108576 32.686665 -21.32065 2.9802108 9.123289 8.132443 -14.051967 9.933469 7.4641733 -43.64045 14.496601 -22.032232 -18.868677 -16.125105 -26.881214 -23.163912 14.534961 6.513993 30.28319 -13.68799 -21.00727 -0.2174741 -9.8122635 -4.1449757 19.406115 35.471054 17.343132 3.0519648 30.321772 -1.5085385 12.004008 -10.794512 -13.60358 -7.001417 -9.134522 -27.077295 4.677347 7.535331 2.0536847 -7.7466826 13.410893 32.812454 7.064958 22.733686 16.695522 21.753523 -13.554278 1.3666471 0.016109228 -8.465389 -17.178413 6.3902564 -24.486244 7.9913616 27.92359 2.5681071 0.46610388 10.267639 0.90135247 10.271894 -11.468564 5.6145663 3.5644228 -23.056116 10.031621 -3.3032315 7.813276 -20.766857 17.895828 11.684727 8.811067 -13.976374 -8.90676 2.741473 20.961382 5.986424 -4.0780654 11.60442 7.6102085 29.286386 -18.856775 -1.0058937 3.313556 16.502401 -1.8922657 -10.768742 -0.61755455 12.642431 -0.30722457 7.7610507 9.828264 15.506943 10.791149 -17.01874 -2.9567297 -12.909517 4.2801485 -0.33855164 0.71805155 13.840841 30.778246 -24.488392 -2.7630475 -25.786581 -8.508022 14.499615 3.1152294 -13.5003605 10.174981 22.594656 23.649467 37.16492 -2.0232785 -20.442091 0.745973 23.60794 -46.21666 39.269455 33.353424 -9.145676 33.24097 25.553059 -10.958016 -22.009264 20.86381 33.655407 -5.007993 12.895837 -0.44964004 39.17204 18.698616 -4.957817 -6.702633 8.293368 21.728363 37.2676 -40.22572 -8.281063 38.36019 -31.054926 0.81992424 13.706205 -1.4300872 -34.15675 4.389077 -9.248417 7.2841463 16.990734 30.892696 39.05434 -13.647457 -24.947315 10.24019 -21.381187 -17.115742 22.023205 -9.180037 28.165342 24.136116 -21.274412 6.4670205 6.4233284 21.228252 9.878521 -2.840018 1.5069315 -3.5745697 37.515594 12.710317 -8.577652 -13.413137 1.621325 3.6895947 -12.073354 -3.9413571 20.722116 3.1475084 -7.946806 -5.0002174 10.682866 9.363622 15.932609 26.316402 2.2295375 -4.5335946 -3.8443859 12.182793 9.780818 1.8275031 4.882561 2.136346 -8.949642 -8.368469 13.703254 15.880296 8.871203 -3.8990812 3.568951 -10.063862 16.829857 9.204413 -2.439769 6.104651 10.170831 -8.447488 2.5826855 5.7172036 -2.1986916 -1.9031441 20.097263 -6.9762406 -7.7511177 4.517958 -15.527744 10.824647 -37.87415 -3.804098 -14.993013 -3.3020186 -5.693329 6.1342897 4.9851933 15.319055 -6.5194764 -13.85088 6.42962 1.6579928 31.51227 -8.253617 -12.301784 -12.036222 4.2429657 -2.5839415 1.8743448 -10.893376 13.361255 6.720097 -0.3419159 -5.787305 -8.779918 15.829066 25.042402 10.291615 4.599669 3.0381 2.7232292 0.5813445 17.275536 -22.368986 -16.9863 -10.938759 5.3057623 -13.742415 -7.129348 -9.292687 10.550958 -1.4650762 14.143127 -2.2951245 21.429235 -9.191489 -6.901991 3.177052 12.0325365 1.9174705 19.202757 21.904148 -1.7521923 -11.248892 12.096553 -3.3582447 -6.468198 0.9006721 -13.836315 3.8671265 23.219114 2.7727597 1.4560905 -13.569162 15.734057 4.6717415 21.174004 3.1937563 20.653467 -8.05811 9.81318 -18.794594 0.29167074 10.377972 6.291738 9.71276	(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-) is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA.
71581205	11.680288 26.57041 8.015295 -13.318887 5.2309823 -27.507526 -10.56538 16.416319 -5.8258233 20.625652 30.138332 -19.160418 2.9568741 8.620503 7.538644 -14.120316 9.444671 6.7896156 -40.80638 13.048032 -21.102644 -17.80091 -16.608751 -25.025202 -21.66439 14.203087 5.6150584 27.811611 -12.845676 -19.921658 -0.64639974 -8.5838995 -2.0800307 18.663198 32.343697 15.322087 2.876205 28.854069 -0.74034107 11.055221 -11.01172 -12.182982 -6.0062456 -9.2962 -25.411081 4.037458 7.543463 1.5574423 -7.3029566 11.553123 31.071161 5.2297463 21.451544 16.335339 21.134033 -12.473002 0.9855691 -1.2527862 -8.481602 -15.87585 5.9159307 -21.830353 6.8661985 25.44267 2.133926 0.10340995 9.054108 1.138798 9.968596 -9.649691 4.5517497 3.6481283 -22.022522 9.182738 -2.6807098 6.2525873 -20.120537 15.800592 10.415213 7.5677075 -12.245105 -9.330947 1.72865 18.718073 4.996565 -2.389674 11.167123 7.607045 26.519356 -17.87084 -1.1618799 3.5951967 15.640837 -1.1125509 -10.307441 -1.133273 13.767531 -0.26831275 8.10976 9.390972 14.217165 10.427487 -15.620885 -1.5665519 -12.277943 3.759276 1.1510639 -0.7930049 13.670499 29.256422 -22.933989 -1.8680047 -23.176025 -7.6692386 14.18844 3.0870187 -11.303694 7.7706695 20.998507 22.167238 34.612396 -2.3666222 -20.912045 0.7153691 22.061157 -43.31635 36.93264 29.689133 -6.455313 31.63028 23.342567 -10.040824 -20.60917 20.100143 31.952671 -3.048424 13.195753 -0.27322203 36.71691 18.521082 -3.9405842 -5.8948455 7.9499183 20.638657 35.209602 -37.430256 -8.454562 36.82216 -30.057 0.9610009 13.9560585 -0.81684804 -31.840456 3.6743095 -9.131765 6.8829665 16.673456 29.16542 36.820564 -13.200587 -23.420788 9.118132 -21.72605 -15.990323 20.251541 -9.25156 26.850542 23.083744 -20.990416 5.5439644 7.173531 19.18455 9.445754 -3.3491914 1.5519843 -4.490622 35.074226 11.689532 -7.281987 -11.632492 1.7341052 3.3217719 -10.63755 -3.7271392 19.358677 2.7873662 -6.820686 -4.8286667 8.6798525 7.835699 15.263167 23.923565 2.2076812 -4.433305 -4.734814 10.508967 8.195825 1.5646902 3.9920578 1.7537799 -9.5583105 -8.787856 13.32227 16.255655 7.106715 -3.0661993 3.5283024 -8.468427 15.5382185 9.351407 -2.75991 5.592548 8.996221 -7.4336033 2.898959 6.2404594 -2.9317977 -0.39139777 19.248486 -5.273142 -6.873182 2.3312106 -15.460881 10.122248 -34.228107 -4.6706223 -12.697771 -3.5064914 -4.8017006 4.624963 3.4926946 14.391576 -6.890115 -12.578194 4.7378435 2.381879 29.588585 -7.619197 -9.979055 -10.038851 4.538341 -2.6054301 1.1606166 -9.897599 11.840301 5.282603 1.5012124 -5.796243 -7.5283327 13.59696 22.81959 8.905629 4.6032405 1.8641945 2.5980382 1.9112879 14.860167 -21.98622 -15.591066 -11.163744 4.1357408 -12.747476 -6.9290357 -8.274456 9.916805 -2.5264897 12.234421 -1.7979987 19.354528 -8.638212 -6.829337 3.6172047 13.553076 1.8420197 18.203455 19.582611 -1.6712313 -11.228819 10.471067 -2.4328473 -4.8856397 -0.60899776 -13.411366 2.4788465 21.381592 1.3236575 1.2692679 -12.735469 14.795214 4.1899633 21.059605 3.0064757 19.171581 -6.480023 9.633586 -17.063051 0.5783783 10.022436 6.4386134 9.293982	(11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA.
71297484	-15.385075 26.911652 15.858589 -4.5487504 3.1889453 -82.58607 11.102779 -0.97356015 49.09144 20.438692 1.200398 -19.218826 -37.11768 18.247477 21.026117 -13.356237 21.55581 -39.669598 -96.4288 47.25351 -24.521244 -66.58977 -49.263454 -22.657831 -35.39198 7.7957745 15.383412 27.14979 5.6126785 -29.03369 11.031914 -10.346981 12.916144 38.024063 67.569 3.9767873 -21.768501 45.053673 12.920817 2.3080187 -42.809834 21.382626 -6.812561 4.6143365 -14.781502 -1.5301204 -3.7549174 31.03986 -5.7723536 89.17624 32.952156 -13.6714115 44.06054 11.503138 67.459015 -1.5250244 -14.875761 43.673756 -15.528624 -11.429003 21.580954 -29.977745 7.6790586 22.570377 -29.562946 3.4885967 23.071701 14.599111 -0.57136905 -29.365301 4.2489157 19.602188 -50.7535 17.035007 -3.045637 -27.694841 -76.56244 44.7596 -1.6521788 11.109978 -46.302742 -31.871653 -25.502958 14.185362 26.993101 -13.513955 36.88617 12.532662 37.435417 -13.148131 -7.613481 2.4930136 0.029430002 22.043514 -11.133814 -18.884544 39.53587 9.8088045 -0.55485684 -15.691977 42.95251 -3.2032502 -59.571125 -4.0911098 34.585255 14.838591 -9.695804 1.5948913 7.401037 27.609692 -33.377224 24.868288 10.63951 -6.3653593 61.258266 -40.162727 -17.007336 25.695833 42.711678 35.51018 37.888237 14.732804 -45.946053 -15.948364 33.131474 -82.8906 73.38717 36.393856 -50.425644 37.31168 2.3503833 21.94198 -58.70435 75.63066 88.11223 17.170116 18.58659 -14.92028 73.39687 59.01853 -32.762268 -2.9140236 13.125426 22.682402 94.9108 -40.052204 -30.768145 72.517654 -53.838745 7.606006 33.83099 18.111597 -42.377953 19.993685 2.866885 21.326302 77.78135 44.743023 87.64882 -18.46889 -82.75968 1.7607957 -41.432262 -3.970343 26.62859 -13.018647 115.61649 36.20406 -51.96976 1.4810455 34.285385 47.613335 37.3804 -8.111483 -14.001096 -1.3968894 63.120083 60.239452 -16.091806 -13.2774105 -42.52096 9.873511 -41.557198 3.7418895 5.6259127 -12.944961 8.165855 -32.261192 16.06464 -2.2266004 30.726128 22.01885 12.704626 26.764545 3.9884746 29.737814 9.052722 4.985578 10.5243 11.295939 -1.2461679 -9.87867 22.554262 58.78958 20.178957 -5.2218375 -5.7455707 2.6653595 -3.0427725 32.620396 7.8216105 -13.11633 -29.325785 -16.416676 -20.196863 38.238358 -12.708196 -1.7878026 22.006826 -21.692528 -7.9167585 3.738327 -8.392948 40.89084 -19.668978 -37.125343 -41.24515 17.720795 14.939806 26.22303 -2.951029 10.549435 7.051976 2.065904 -7.260361 8.988947 42.816654 -4.7086186 -60.664158 -27.028763 -8.988155 -1.3998232 0.7754306 -15.744649 33.997253 8.325973 8.145514 -30.570116 -13.326724 -7.2302775 15.930873 15.031132 -24.21909 23.429033 22.831144 33.961674 2.0336065 -61.18935 -25.283035 13.834144 -26.134012 -29.888035 9.35812 -8.775814 9.349624 -17.371828 28.54888 28.439163 46.371376 -13.415333 4.4739437 2.0969317 9.631382 7.001488 63.65119 57.206715 -9.900182 -28.643126 33.49186 29.793623 -2.3708987 -8.446275 12.886111 3.2363372 42.45894 -39.167793 -22.607437 -13.517754 51.263863 12.747952 29.354883 -28.68546 74.39979 -8.525713 19.631252 -67.926506 -13.592065 -14.316296 37.418015 18.059948	Beta-D-GlcpNAc-(1->6)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->6)-[beta-D-GlcpNAc-(1->4)]-{beta-D-GlcpNAc-(1->4)-[beta-D-GlcpNAc-(1->2)]-alpha-D-Manp-(1->3)}-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino decasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino decasaccharide.
443135	-1.3883796 3.0797992 -0.761872 -1.4138927 -0.3333185 -3.0373988 -3.5131116 0.5584068 -3.2378616 0.86012226 2.2857697 -2.2522616 0.10258507 2.548054 1.3688712 -0.6172408 -0.44081262 -0.20490591 -3.856079 1.9098976 -2.7380202 -0.37260765 0.08660025 -2.4762697 -0.51324844 -0.63173 -0.898571 2.7851737 -0.46238643 -2.4849038 -0.4202097 -1.4170809 0.060875416 0.9496891 0.5169602 2.373965 1.1193749 0.5799127 -1.1300758 0.3389035 -1.752339 1.2069423 0.87865937 -1.3086859 -1.9342394 -1.3126404 3.1752946 -0.9558789 -0.3746901 1.3177923 3.4022756 0.5340006 0.7328853 0.17923546 -1.5601807 -0.71104264 -0.04068239 -1.5038055 -2.0677009 -0.29302695 -0.65258276 -0.7947701 0.9544328 2.0055509 -0.082298145 1.3301469 -0.5098411 -0.33622777 -1.3249338 0.89755976 -0.6957091 3.04997 -1.5581079 0.29010743 -0.97327405 -0.20851736 -1.4839872 2.7542603 1.4156632 3.2553601 1.0589734 -0.8000532 0.96596086 0.31725797 -1.3779536 -1.8916397 1.9197392 -1.5937368 3.8849425 -0.15038222 -0.8560085 -4.0215044 -0.31909996 0.7983072 0.4362036 1.6734233 -0.9225738 0.5530383 -3.4977326 -0.17418936 -0.83173126 -1.1577921 -1.6700865 -1.6698798 1.6149176 0.22520554 -0.6082775 -0.88066864 0.35169888 -0.06695083 -0.5625013 -3.6996434 -2.739217 -1.2076275 2.228544 -1.5949969 1.3861551 1.2037829 -0.16019863 1.7153821 -0.26384947 0.14637129 -2.3699324 0.041834276 3.0922778 -2.6738782 1.3405899 2.9330606 0.27630237 -0.49191174 2.6338751 0.28258982 -3.440175 0.34549385 1.6298451 0.6563757 -2.1627088 -2.6089144 0.09763232 0.65421027 -1.5559951 0.3634677 -0.32176492 1.5652269 4.905521 -3.134925 -0.07213099 0.17820793 -2.2665284 0.97827345 3.688623 -3.3314676 -5.904718 1.6782923 -0.03279081 -0.31102327 0.65589154 -0.10312086 0.45477533 -3.922572 0.22269942 -0.3739773 -1.1247162 -1.6612651 1.4691193 -0.08959327 4.7064624 1.2050369 -0.466033 -1.4857875 -0.8568309 -0.061424047 2.2746015 -0.1214509 1.1384481 -1.9527513 2.2594242 0.05811452 -3.5041847 -1.5905055 2.9432511 0.028959617 -2.450917 -0.052769408 1.7852237 0.9602035 -3.1094477 1.5846535 -0.6906384 0.41237652 2.6574924 -0.37482473 -0.44638827 -2.2049394 -1.759523 -1.2105736 2.0024192 0.6864812 -0.38760453 -0.058582626 0.7610284 -3.0248857 1.1732421 1.4565125 1.0996825 0.12038727 0.5306477 -1.2639102 2.8220847 0.9663831 0.8317163 2.2283022 -0.0212242 1.3237368 1.1717206 0.9196113 -1.5421714 1.921896 -0.031144269 -1.6976137 1.0693477 -3.4211552 -1.5697769 -1.557506 -4.0162807 0.44935513 2.3632329 -0.2400884 -0.5508255 -0.1916117 1.3927183 4.33071 1.022389 -0.68003845 0.018904626 -0.98457164 -1.7563076 0.050808012 0.08471393 -1.0951211 -0.6300438 -1.4238597 -0.5483563 0.021465506 0.34060442 -0.6936178 0.100973934 -0.45756042 -2.4688668 1.3073096 0.89839584 3.120833 1.7257808 -0.13235739 -1.681755 -0.0489294 1.7603693 -1.220189 0.053535752 -1.4409533 -0.8622366 -0.47814676 -2.6755834 1.3311853 -2.1223416 -0.2771017 -0.70755315 0.44118604 0.9410744 1.5228059 1.3129098 -1.5984024 -0.47960225 2.591659 4.8996763 -1.4271429 1.5247806 2.1117573 -0.00704059 -0.5951404 -3.1440122 -2.9123971 -2.3794353 3.8060393 2.3013756 -0.57310206 1.5231943 0.060318895 2.0756168 -0.21909305 1.1463852 0.9024068 3.077341 -2.6427526 0.29997396 -2.7167902 -0.5094476 0.46169794 0.10410747 1.5975968	(S)-1-phenylethanol is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.
54685638	-0.7319168 5.295154 -5.698784 -17.050724 -8.579653 -7.2126007 -9.1710415 9.483261 -8.29979 14.506703 12.9411335 -12.283662 12.18105 7.9395204 8.629359 -13.264647 9.046647 1.344797 -23.820822 -10.463534 -0.03895338 -10.806894 -6.2351584 -20.1611 -5.483408 -2.32932 5.2268143 30.481686 -10.326562 -13.195521 -3.6820962 -1.9717457 6.915395 4.6988335 15.22205 11.200735 -0.46578348 9.325473 1.356838 1.8318163 9.486686 -5.991986 0.35361224 -15.150531 -13.733485 5.8317347 2.7077026 2.380275 -3.5910234 10.552368 14.73481 -6.497168 15.971764 17.962828 9.169106 -5.887094 -8.326533 -8.23154 -2.6695042 -11.287188 8.509474 -12.183353 0.053797916 17.677006 -8.57528 8.064959 5.7430882 -5.4026747 13.043949 1.3684021 10.54536 7.0170584 -19.406393 3.0249803 -7.5324306 0.051483214 -13.033746 5.989368 11.247391 -5.7825136 -9.873017 -1.8661927 -4.9348683 7.5267506 3.9213972 -0.5064721 0.93954444 -4.327334 13.561434 -4.4034586 -2.68282 5.035584 16.600447 2.1984763 0.8701679 -0.65589505 10.255026 -0.30356926 2.3230755 -2.775234 3.9043045 -4.3054857 -15.698149 -9.000757 -6.607175 8.205368 -1.3960818 -4.324227 10.806987 7.236884 -5.759446 4.107668 -20.984732 -4.4125004 -3.7940338 -8.651436 -5.5730762 7.2003746 10.781649 24.503881 16.570372 1.6787745 15.633879 6.152804 5.5008664 -27.467424 16.00624 18.041893 -3.3411534 15.044283 12.940483 -3.1457891 -19.525108 10.406821 18.299644 -1.671806 -3.9351103 3.4210463 33.9535 18.528082 -14.262913 -0.006017089 -3.5906096 13.747978 13.183391 -44.03196 -6.0230017 5.021282 -26.482225 4.412092 -7.4678593 -3.4579341 -31.19041 12.610714 7.156237 -3.9097352 12.822546 20.321142 27.897905 -13.3870735 -26.644136 6.273079 -3.5246449 -17.569828 9.051977 -3.6899114 4.921444 19.6417 -14.05948 3.6240745 6.8924136 17.015167 0.35230547 6.712776 -9.640107 -6.3289304 22.47346 16.8152 -12.147067 -11.126362 4.346268 -0.64930797 -16.845497 -2.8420258 16.274406 5.232855 -12.750324 3.019865 0.6328844 5.2317333 3.3987284 21.480997 7.5348988 -5.909979 -0.83848315 1.7483782 14.443207 1.1214621 4.256972 7.4112206 -2.1905677 -2.6535096 8.218497 10.339846 -3.4964304 -4.755326 6.805129 -8.82338 8.084544 1.9000036 -13.087817 10.665754 2.4228344 -17.530373 11.555641 -5.06578 3.897869 -1.6365757 15.2852545 -5.5003242 0.75012326 15.391676 -17.07429 8.004303 -25.762468 12.639976 -3.792551 4.233117 -0.07541385 3.1774209 3.39248 7.6682224 -7.6434293 -12.341527 5.6707325 2.6113632 4.9671817 -9.91824 -6.8701057 -14.365654 -2.7520742 4.594867 -1.8042177 -5.931885 -5.181307 4.5881114 2.6484754 1.117024 -8.717287 16.948885 7.2445927 0.5320863 2.3578725 2.4201338 0.8121553 -6.8089895 12.218324 -11.917634 -4.763262 -9.144632 -3.2330153 -21.697214 -10.455633 2.3683417 -3.206594 12.916795 7.150714 6.9782214 8.257401 -3.6035104 -8.1011305 -5.276164 8.71802 12.894836 3.6963942 11.234736 0.5434596 5.5167723 7.688887 -0.8692862 -23.290165 16.186527 -12.200679 -1.0547948 13.396801 -4.42363 -0.8931372 -3.0428383 20.97518 14.7058325 16.80972 8.13407 11.821016 3.7522984 0.084070176 -12.263128 6.5092554 8.098059 6.5469766 6.3345256	4-hydroxy-3-octaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 4-hydroxy-3-octaprenylbenzoic acid.
6593	-0.11263109 1.5224144 -0.33282524 -0.5858184 -1.4573267 -1.4107001 -2.0319686 -0.7668488 -1.4487092 -1.0576341 2.4910333 -0.12561125 0.27299806 -2.1554794 -1.3543766 0.34362507 0.6853916 -0.19393268 -3.3862941 1.6752415 -2.742625 -1.3180909 0.16453955 -1.3023182 -1.6684452 0.26124543 -0.5285288 1.9065433 1.4326359 -1.0326977 -1.5005949 -2.351024 2.3467884 3.1368406 0.5667083 1.8204035 1.4439896 0.4653774 1.8160979 1.4069195 -1.8543429 -2.5202339 0.63339245 -1.9699678 -1.222205 -0.4450966 0.6309314 -2.521962 -1.7182842 -0.43796444 1.8048351 0.77730054 1.9188305 1.0011264 1.6719725 3.4346223 -1.0845711 -0.9582287 -1.2727919 -0.5175147 0.19815375 -0.078474976 1.3799592 2.4133346 -1.1684232 1.5682377 2.16034 0.9515551 0.67458785 0.97324324 0.4479307 4.014108 -0.40590814 -0.94323796 -1.1522603 -0.25628844 1.255947 -0.014647245 1.9614487 2.264041 -0.30897892 -0.78489417 -0.040247418 0.9096543 1.1426938 -3.0828183 -0.13682894 1.8169427 2.8662302 1.0383636 0.3524878 -0.9601941 -0.3692919 1.496563 -2.3096843 2.2497864 -0.9050656 -0.01013419 -2.047204 0.2032018 3.470858 0.21233732 -1.5234281 -1.858126 -0.37928095 -0.12300822 -0.49879134 1.2974898 -1.3138844 2.1798096 0.03765911 -2.261402 -0.32442284 -0.44267237 -1.0672659 0.289819 -0.48507258 1.2153445 -0.41022074 -0.38398862 0.07242009 -2.4429038 -1.3911105 -0.7832471 -0.5524957 -1.014065 2.2992134 1.4792346 0.42104232 -0.099114574 1.6971248 -1.7808627 -3.353054 3.7747812 2.0860236 1.1025362 0.5347908 -0.16038115 2.466289 -1.4784539 1.508723 0.16218467 0.691482 0.7061819 1.3746688 -3.886102 -1.5712482 2.5781262 0.17084408 -0.95019203 -0.5474293 -0.31995586 0.32147324 -0.100837335 1.4136807 0.35609454 2.65671 -0.1821268 -1.8799493 0.047958657 -1.0497621 -0.3833315 -0.82099533 -0.7113577 -1.1770463 -2.4726388 4.7609944 1.1134158 -2.8078117 0.13045348 -2.1290746 0.3767887 1.5641984 -1.1663823 1.4441627 -2.5666344 1.5410012 -1.1974336 -1.0553097 -1.6920127 1.5574669 0.62092 -1.6546662 0.06313227 1.1957066 1.5444201 -3.1887233 1.4630442 0.64792866 0.6417066 2.9348726 1.7828842 0.623333 -1.1575752 -0.7260196 -0.27792808 2.7411175 -1.62985 -0.112679675 -0.018078655 -0.27665842 -0.5371936 1.2187384 1.0230187 0.30813134 -0.4023661 -0.05414933 0.17672105 0.49146664 0.060998738 -1.681744 0.716896 1.632172 -0.82021797 2.5809834 -0.3493734 -2.5804768 -0.997578 0.014034644 2.3507836 2.404519 -0.71646774 -1.0487351 0.38726842 -1.4225237 0.19726706 -0.2574765 -2.7645686 0.12697378 0.8224659 2.168147 1.6730695 0.16272031 0.58528584 1.6035539 1.1381997 1.0672733 0.4158759 -2.1281254 2.0151715 0.055787526 -0.73785865 -0.6029637 1.897161 -1.5268421 -1.9406959 1.3583595 1.0405968 -4.016043 -1.3472759 0.8127589 0.8151015 1.0321916 -0.16809598 -0.9989721 -1.0744221 1.4268624 0.6591414 1.6091423 -0.43664843 0.38306898 0.7293989 1.2571653 0.02104225 -0.48693267 -1.7566848 0.45311964 -0.012741953 1.5083088 -1.0626106 0.07176939 -1.0883814 1.0564635 1.5677527 3.0982566 -1.7546188 -0.40199673 1.2201436 -2.3637733 -0.22862086 -2.4189541 -0.5565849 -1.1260214 0.7081516 0.21325235 1.4631178 -1.188637 0.1310389 -0.9407403 -0.5736297 2.2975988 1.2457637 -0.20353103 -3.1003504 2.2079353 0.23487762 0.93669176 2.4068563 0.8429816 -0.5207454	Dichloroacetyl chloride is the acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride. It has a role as a hapten. It derives from a dichloroacetic acid.
7018	-0.7074027 5.27589 -2.5883567 -1.5457785 -0.71796405 -4.567446 -5.5427604 2.137983 -2.902087 1.2050636 2.9059336 -3.2096086 0.8663938 5.616319 2.5459297 -1.4671302 2.0537813 2.487139 -4.2308207 2.180726 -3.4594977 0.04924172 -0.20685482 -3.8033311 1.3955483 -0.48414913 -2.0071402 5.248806 -1.4103973 -3.3461232 -1.6041417 -0.0956785 2.1326723 1.0034862 -0.6654939 3.370113 1.8740449 0.8261176 -0.60665363 -0.10916264 -1.5160525 1.0846931 3.03196 -4.1076207 -0.95982134 -3.2502682 5.5410724 -3.6046915 -0.68329895 0.54664993 4.5372934 -0.061918452 1.8845954 2.3650813 -3.1127343 -0.0963837 -2.8392353 -4.500502 -2.9309373 0.68494207 -1.1596075 1.4280715 -2.0692968 0.6163156 -0.85825765 2.077611 -1.6241124 0.9302618 -2.7316177 3.5452745 0.55130684 2.8228338 -0.118670344 -0.3842572 0.23856848 -2.3680055 -3.3057454 4.8031497 5.7677917 6.455507 2.2220845 -2.1858625 1.5034044 0.83914614 -2.2877197 -1.376209 1.8583264 -4.0330877 6.0620303 -2.6770375 -0.2554689 -5.3896537 -1.6061097 0.2943614 0.083132654 1.5689712 -1.3948762 -0.2520895 -4.917714 0.06960158 -3.4891193 -3.8527408 -4.1913776 -1.6571838 3.9914591 0.8660358 -0.5333298 -3.8522823 1.2677776 0.42440465 -1.5536394 -4.003239 -2.1124759 -1.9914411 5.4265594 -2.798491 3.0612686 0.50402784 1.289268 3.9465158 1.0141991 -0.34447658 -4.019811 -0.42167687 7.3252215 -4.7397156 3.166762 3.5490932 0.54974735 1.1249328 4.212612 0.47348526 -5.5433717 -0.4234038 5.6052656 3.274013 -1.5393404 -3.804659 -1.1037538 4.5597415 -2.551115 -0.12751392 -0.47807753 3.3546987 5.835085 -3.6634142 -2.1668427 -0.41050208 -4.293103 1.6326102 7.6578393 -5.567661 -9.619032 1.7068825 -1.2507634 -0.7805168 2.1974802 -1.4722066 -1.1086229 -5.90994 0.59211576 0.10668026 -3.9382823 -1.8676836 3.1934357 -1.8079176 6.412553 2.1950228 -1.1710417 -3.253863 -1.4674096 -2.210959 4.1283593 -1.322228 2.4306126 -2.9104288 2.0228925 -0.22425613 -4.3047323 1.3731749 6.190725 -0.183574 -4.50374 -1.8207072 2.3525476 0.11551481 -5.6814947 2.9864326 -2.4226727 -0.356884 4.221942 -1.737685 0.40004933 -1.9765719 -5.596883 -2.3710494 3.3026896 -0.6552925 -0.8612266 -0.31030023 2.0017216 -8.33676 1.8486451 1.725225 1.8203632 2.1509056 0.37249184 -3.1245494 4.6220794 1.3145876 -0.43705356 7.1607814 1.7681506 2.0989814 4.0609546 0.46177638 -1.1774611 1.7178756 -1.0102268 -2.6437628 2.5388317 -7.1307983 -3.3591416 -2.7416375 -5.2613754 -0.80225134 5.8205576 -2.8129172 1.362473 -3.7917254 2.5885317 6.7822576 3.671385 -1.5848355 -1.4673212 -0.08232347 -2.5634933 0.572731 1.2856975 -1.2482933 -1.2060889 -6.8336496 -5.030417 0.7567348 -1.4727701 -3.6313303 3.6553514 -0.23869252 -3.5406795 0.86124367 1.9220774 5.4963713 3.7520757 -1.8334863 -2.183535 -0.6948803 3.7874572 -3.3307984 0.71590376 -5.1460853 -1.2069948 -2.1513374 -5.0485168 2.839304 -6.019877 -2.0069406 -1.0399668 0.78785264 0.3300176 3.4521875 1.333271 -0.9956271 0.95697 7.791647 7.3247232 -3.3799298 3.035409 3.6160836 -1.2154348 -2.0771186 -7.006565 -7.08268 -4.821916 5.3989143 2.664288 -3.4852405 2.8593473 -0.6267099 4.572438 0.25495893 0.23723222 1.5488043 5.0738287 -1.879175 1.6208396 -3.6365936 2.0670772 -0.08598281 1.000265 4.6279306	Anthrone is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.
72551533	9.538982 27.810753 5.6716595 -10.473846 4.3647885 -28.430626 -9.596544 13.574984 -4.7935486 20.413734 29.274254 -17.571022 5.1582375 11.902601 9.242165 -10.196654 14.113938 5.4977283 -42.873997 17.308577 -17.332579 -16.557756 -17.11418 -22.302872 -21.936615 10.710972 6.4512086 28.570623 -10.754138 -18.314335 0.23409396 -4.3005066 -0.9835242 18.211782 33.6834 14.358933 5.4647098 24.4635 1.1349667 6.4425673 -7.880924 -7.918441 -8.082098 -9.053043 -24.5704 3.5776107 7.4544077 1.0879462 -5.5205793 12.365748 27.594797 5.2412915 18.26084 15.559083 19.198938 -10.102969 -0.8739325 1.6408201 -7.405052 -17.311543 5.1076083 -18.808798 9.260374 26.925991 -2.6597273 0.4615036 7.8244057 2.1194172 10.135404 -8.312668 5.823099 4.7017 -23.746223 9.442561 -1.0406332 7.519512 -21.205652 17.951431 10.7528515 8.745269 -10.799815 -6.4862685 2.600943 20.156755 3.8328264 -3.0304472 8.427288 3.7444108 24.93149 -19.425343 -2.1241093 -0.19849303 16.191536 0.12470181 -9.310601 -2.4713783 12.558892 -1.3922254 6.580962 6.5176525 13.713931 9.103632 -16.26023 -2.087586 -7.1139755 3.5814183 1.0822546 0.6743687 12.008511 27.16164 -21.539354 -3.8440926 -22.71643 -9.07345 12.245747 -0.033861756 -13.109038 10.687259 19.246613 21.273518 30.233042 -2.1278944 -17.263231 1.2030114 21.916874 -39.802673 36.822823 27.38374 -10.9952755 31.456768 20.41762 -7.2285295 -21.605427 20.971937 33.962868 -4.521081 11.4551 -0.9375006 34.93862 22.041393 -2.3648884 -5.3418713 8.734786 19.471983 33.116253 -35.585835 -10.304237 34.532303 -30.65598 1.1523752 13.535559 -2.3924017 -32.288002 6.239718 -9.277796 6.530164 16.22126 27.088419 35.79148 -16.093685 -22.501415 7.657692 -21.656782 -12.817664 18.33957 -8.788404 29.638376 21.633667 -17.468536 1.8887423 5.449316 17.55245 11.498945 -2.0807207 1.9041451 -3.139377 33.284405 9.896222 -6.669442 -5.1055775 0.9495509 0.43279082 -9.878582 -2.8356285 21.763296 2.8648992 -5.598333 -7.0851164 5.862796 3.3900971 15.931788 19.403269 5.6930413 -6.7021074 -0.16199097 14.777032 10.219802 -1.6108505 3.4146523 1.5989192 -5.1144304 -7.313548 13.78946 13.491278 6.60783 -1.3396939 3.0480738 -10.547676 14.891406 8.402356 0.2848741 8.533447 8.680652 -5.2222776 5.725254 7.824484 -1.3169546 0.51948345 16.294268 -5.69591 -7.3325872 1.6556939 -13.864248 10.778703 -29.542238 -3.7031996 -14.444072 -1.5261081 -1.5791274 2.6781173 5.675259 13.87096 -5.964649 -10.1783695 1.722574 1.739966 25.642843 -7.9007683 -12.18221 -12.837728 2.4382732 -1.0733652 0.06928584 -7.3626833 9.743564 3.9843903 -2.2983606 -7.853368 -7.315458 12.600047 22.161499 10.015898 4.3481655 2.6509588 2.5261612 2.0373707 14.032796 -21.566874 -14.228263 -8.424207 1.3997569 -12.582221 -10.071995 -6.1516995 7.1690607 -1.6281213 17.467827 -0.05892843 16.499874 -8.262782 -5.014707 3.633479 11.151792 -0.75528455 17.362476 18.603931 -3.1147285 -8.789515 8.38604 -2.4864209 -5.18492 2.3056333 -11.687474 4.5348644 17.562777 -0.5333078 1.3080918 -12.046983 14.768132 3.0894382 15.476291 -3.119315 17.946152 -6.5566792 6.897045 -15.068258 -0.5991305 9.814801 5.4494853 7.067337	(2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
91666427	9.232175 15.651321 7.0949445 -20.055212 5.9893875 -13.517753 -8.477651 17.129267 -14.022197 11.934712 18.939896 -19.68494 6.547462 -9.281282 -3.4754424 -13.344411 -0.35927266 17.37923 -26.481087 -0.5895382 -14.706501 -10.130303 0.036244065 -35.28982 -9.551488 20.55884 2.5422826 25.706533 -18.011503 -17.295315 1.4619238 -14.37593 -4.4117846 16.7167 22.258133 16.480532 -11.356044 38.91748 -5.80966 19.284838 -6.896184 -23.825361 -2.9369912 -9.571254 -28.831728 1.1774424 -4.9288225 8.606583 -4.0733147 15.554524 22.80546 10.57375 17.815361 15.608158 14.398945 -21.707457 3.458199 -4.3117347 -0.38152596 -10.340768 -3.7535155 -28.344055 3.145483 34.24843 15.9864 2.2815945 0.5963676 -5.3791366 13.61911 -6.6158767 0.41878027 -3.2020133 -15.4380865 16.438604 -6.2186985 2.9396765 -6.559496 17.090658 5.7288165 5.096779 -18.698015 -5.504902 0.4860633 18.856165 5.2835436 -0.43631476 9.42639 10.184087 34.40814 -18.683254 6.7907205 17.761314 18.183216 -2.8905818 -1.1267385 -3.5955973 8.34516 -2.624259 16.702782 19.524332 15.806455 14.05154 -14.351509 -1.9491968 -25.96704 13.037191 5.506235 -0.28212473 10.850345 27.875822 -14.77225 12.785737 -25.298927 -4.116511 4.2445664 1.3890975 -7.737892 9.994206 16.67957 25.526817 34.39481 7.8872156 -16.949472 -1.4805158 13.877122 -45.09127 23.32487 32.11708 3.2064571 23.187912 32.809082 -19.884762 -12.279614 13.979626 21.652834 -7.5595584 12.643873 8.187614 38.28687 2.886154 -16.721663 2.19648 0.22730875 14.055022 30.958347 -43.773987 -11.820776 32.67274 -25.494076 3.4920003 8.740216 0.57756287 -20.302305 6.942958 -14.193275 10.389743 16.80483 30.933802 42.880257 -4.999207 -31.140657 7.100196 -17.61604 -20.406424 23.410513 0.45508552 16.523033 27.105928 -17.770475 20.404902 13.122129 24.77864 -3.6483865 3.269568 -7.203574 -3.162832 39.3795 14.323331 -31.089018 -34.148613 4.138723 4.9465156 -13.127081 3.8595915 19.963501 13.43687 -5.366113 1.8361472 13.97291 23.352371 5.965664 37.99851 -6.1734476 -2.3386111 -2.1170132 3.8126817 6.272152 18.417028 12.384338 5.0806985 -21.175793 -3.3585908 10.962074 11.775472 5.414551 -19.062841 2.675216 0.7884361 2.0687432 4.6400094 -13.585286 -2.3738728 14.670322 -26.328678 1.0661335 -3.1635063 -17.472214 -5.8618917 27.315437 -8.343543 -9.982448 19.28657 -16.931152 13.88796 -50.326645 6.4416027 -14.898831 1.1482033 -17.1198 18.303143 2.3971593 7.3976383 -15.587623 -15.958491 3.8686733 2.7300725 34.112366 -1.5771894 -12.923518 0.2350368 -1.1373214 -6.2820964 9.617522 -9.057174 9.351629 8.985942 6.5391436 -6.4877048 -10.063042 23.805729 18.569246 -3.0048537 -1.939737 3.1954968 4.2931786 -7.9898715 18.88677 -21.958328 -18.575012 -13.053263 6.877437 -16.823624 -2.5454712 -13.087926 18.365177 -1.1225888 2.5872166 -15.316674 21.934977 -10.976962 -14.948441 -8.844344 7.289517 5.312954 4.394841 32.901276 -11.2319355 -14.677423 20.492592 -10.699428 -13.01904 -1.6418874 -11.398654 -6.4827747 25.071447 12.298223 5.862623 -7.1607075 18.105848 14.622979 24.57004 6.7555003 16.514189 -1.3278285 13.118003 -18.085913 13.498602 1.271945 10.8148365 15.18735	N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
165436	6.456186 21.044258 4.507414 -7.9581027 8.145185 -25.016705 -3.275867 16.927376 3.8200076 13.690653 15.926933 -16.516241 -0.75635636 7.4460196 4.8868604 -9.363819 6.8409553 1.0360466 -35.28363 13.471933 -20.902237 -18.38665 -18.396864 -20.125313 -16.347551 9.603257 4.038218 19.478373 -9.011576 -15.336081 0.36368692 -1.4958752 3.7114189 17.62425 20.469229 9.263077 1.915574 23.496025 -0.26908502 5.592907 -13.326355 -2.1795995 -5.0518956 -8.597539 -22.436932 -0.40663055 6.2107077 1.4726176 -2.0129879 12.184142 21.819569 0.81114715 13.693407 13.140747 19.432339 -7.6139965 3.4251304 -1.6379727 -7.7869563 -14.019101 3.6363127 -15.97356 11.876545 20.928696 -2.5770402 -0.9560393 4.847146 1.0720663 6.2936354 3.5498095 0.18445176 6.5354548 -22.067896 11.345174 -1.0393584 2.8289182 -17.42614 11.144569 5.5892863 6.323554 -10.400985 -10.00783 -0.63346666 11.515223 2.5361283 -2.516566 13.588829 7.3767743 19.953495 -12.460979 -3.3723202 1.0656993 9.374777 3.335987 -5.3747897 -1.0643004 15.010882 -2.7038891 8.385995 6.003428 11.839329 10.716011 -13.322319 -1.658625 -4.2227464 -0.031237394 2.649475 0.7689383 8.539892 24.88063 -18.932617 -1.5731542 -14.268565 -3.2854524 13.828021 -3.2290473 -2.9662554 3.3005352 14.981613 16.441217 20.766342 0.47889972 -27.803068 -0.75287414 12.111069 -25.804811 30.128702 17.74271 -2.9043887 22.52003 16.959906 -1.6861119 -18.909332 20.709232 28.858835 -0.46809572 9.714054 1.743219 31.218779 16.02169 -4.080065 -4.7181478 4.637863 18.011332 30.796606 -27.49196 -9.166006 29.656792 -26.606104 5.066063 17.488834 0.29534155 -25.629925 5.3963943 -10.12243 7.209111 21.96872 24.353848 28.888203 -12.172095 -17.394907 1.6153249 -24.646198 -12.1298065 11.290343 -10.293703 31.962791 15.080258 -16.984291 0.44601154 8.480794 14.803836 11.644854 -6.033039 0.45523244 -6.4695234 29.026525 10.890423 -7.025032 -8.691648 2.0151153 -2.218106 -8.105548 -1.0894048 18.399693 3.5559318 -2.438148 -4.294898 4.518561 1.6115599 16.113848 15.805386 2.147786 -5.075198 -5.1914372 8.044982 2.6227796 -0.5989628 -0.62562495 -1.4349843 -10.47272 -10.969824 13.469818 17.105585 3.2039056 0.2082889 2.5854716 -3.3491654 11.395883 13.315647 2.6874688 4.3249335 2.628809 -0.12623373 1.5381354 11.838014 -8.884663 7.817435 15.613097 -2.8373718 -5.111818 -6.7002997 -9.978011 10.040683 -22.804132 -9.203736 -7.680309 1.8379942 -0.96587104 0.69208694 -0.5820699 12.71581 -9.36657 -6.9059367 -0.9272767 2.5497522 21.742727 -3.31383 -4.840081 -4.242353 5.455087 -1.0971328 -0.033232898 -5.682049 12.95695 -1.0856515 2.8897557 -10.10197 -5.2117696 1.3303465 16.134893 7.223269 4.450903 1.5041556 -1.8882354 7.1023664 6.318335 -23.06454 -8.308526 -4.7165747 -2.7451665 -11.318034 -5.0026784 -4.2611175 8.5680275 -4.0826435 8.698893 -0.4962185 11.622795 -7.494279 -2.2523804 4.1590743 13.474627 -1.5358963 21.453772 9.842705 -5.4414105 -14.692194 2.8742995 0.46953595 -0.40905285 -6.979645 -8.898042 -0.3635642 15.354926 -8.420044 0.7311326 -6.760284 11.413094 -3.1724966 17.224632 -3.447477 17.080528 -5.5206556 3.9387462 -20.150396 0.1124522 7.9887986 8.324675 9.35067	Lauroyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dodecanoic acid. It is a conjugate acid of a lauroyl-CoA(4-).
1456	-1.1719172 5.2118773 -2.175401 -2.6312213 1.2937489 -2.693635 -6.574938 3.2709248 -1.560965 1.4651983 4.252161 -4.6913605 -0.20676643 7.2796106 2.411239 -2.665102 1.5684191 1.0879812 -7.25973 2.643784 -3.8008637 0.02479273 -1.7267386 -2.81796 -1.4610664 -1.3805776 -1.0687927 3.3052578 -1.4245688 -3.6993294 -0.067455575 0.11649189 2.4964852 2.5830376 0.55799615 2.182284 2.509797 1.7414969 0.5463232 -1.2900021 -1.4292328 2.0828862 0.89421594 -1.2589928 -2.4398901 -1.016134 5.5595336 -2.805857 -0.35334405 0.37604147 4.210799 -0.30066544 2.4018881 2.4233155 -1.7128048 -0.7118953 -1.678397 -3.8514764 -4.4000154 -1.11646 -0.120527335 -0.16964537 0.17223611 1.3132656 -1.7820086 0.5869428 -1.0417324 0.64455676 -1.0474435 2.3801262 -0.82302904 0.4127608 -0.9270629 -0.10620192 -1.644065 0.40637493 -2.429376 4.1409345 4.221343 4.5860677 1.25385 -2.5707407 2.5379632 1.1292014 -2.4966369 0.13655901 1.9171939 -0.6472337 4.943529 -2.946174 -2.7946155 -4.6230874 0.036381155 -0.34071276 -0.25378746 1.571812 0.18972732 -0.12165778 -3.2144976 0.5635106 -3.0163274 -2.3403478 -3.3018415 -1.0464985 3.0104067 0.15660061 1.7580376 -2.0091555 -0.015525922 1.6885117 -1.7437025 -1.8984854 -2.1922657 -2.6820803 4.9495296 -2.9084053 1.7927518 1.2274557 2.529552 3.9177847 1.7878792 -1.5488613 -6.024396 -0.9502492 5.537873 -3.603386 5.419015 3.0705593 1.0428027 0.93398297 2.8597636 0.8259185 -5.3054423 2.0268407 6.3645935 2.0789583 -0.2847284 -3.8469234 1.0488453 5.1258774 -0.4569266 -0.5105491 0.3114322 3.774294 6.2911644 -2.7459474 -1.6914649 2.6879086 -4.9878983 -0.19102669 6.758163 -1.9356544 -8.246374 0.80376846 -1.696089 -1.5531512 1.9312085 0.75343496 1.0870397 -5.385785 -0.027865058 -0.65047437 -5.2794437 -1.4946165 3.3566704 -4.2427897 7.46738 1.8264053 -1.2273276 -1.7918293 -0.45876616 -3.4875114 6.263736 -1.847402 2.893426 -2.1775303 1.9363098 -1.1543789 -1.4578526 1.6733325 3.917158 -0.784333 -1.7810344 -1.2664813 3.5784347 -0.13481499 -3.7169316 2.9127586 -1.5891211 -0.9883186 7.171367 -1.9740105 -1.2273965 -2.1848295 -2.8781216 -1.9318769 -0.43206257 -1.703727 -0.56691116 -0.8502429 2.6893418 -5.284366 -0.18908674 2.3229947 0.0559292 3.085123 0.7254832 -2.5181627 5.959656 2.8309114 0.10299142 5.477305 2.491286 5.055851 2.9740684 2.6100016 -0.12655455 3.630597 -2.490112 -1.7659886 1.2466298 -9.436371 -4.3204837 -3.0229971 -4.8849764 -0.2373546 5.7495766 -4.743681 1.3641447 -3.5743086 -0.77026534 5.3400817 2.2098725 -1.6154613 -1.0619187 0.79916567 -1.5268943 1.5456433 2.0258157 -0.4066303 0.79801 -6.2372613 -4.628707 -0.3734648 0.6574254 -1.0228678 4.0359225 0.84979975 -3.2112503 0.58874655 2.3416767 3.2713132 4.8110805 -1.3239188 -3.6240714 0.66757107 2.1845534 -3.6891077 -0.55451614 -5.2117095 -0.56679136 -2.005958 -4.3096585 4.5745554 -4.213881 -0.4391323 -3.1853735 0.89910614 -0.11605308 3.8208833 2.4708312 -0.5866671 1.7858809 4.849344 8.545309 -3.025849 3.2990177 2.011048 -0.46257836 -0.49027878 -3.3405128 -4.725973 -2.442775 4.9776483 2.676137 -1.9199694 1.9682333 -1.4006401 1.793684 -1.4735075 1.4866861 1.2136705 4.842722 -2.8214793 1.957542 -2.6720402 0.28699642 1.8994454 -0.5359039 1.5855477	1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one is a member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has a role as an EC 4.6.1.2 (guanylate cyclase) inhibitor.
16162108	-4.639874 29.645033 0.35520944 -47.126125 0.9910299 -54.722244 -13.061911 22.421005 -26.943361 6.738516 22.699066 -37.740456 5.9230833 -4.58517 -0.5981641 -25.724348 8.879156 0.5093067 -40.214268 29.778767 -43.96075 -27.022745 -18.358767 -45.699574 -15.77636 10.48799 28.17885 33.717697 -26.314209 -41.053497 -7.175014 -20.965261 8.005646 36.50053 13.524642 28.114912 3.9595082 26.749096 -0.19465356 49.70593 -17.212147 1.5130069 1.1614639 -5.6439166 -53.77471 -9.713437 14.070523 9.223109 -15.500426 34.47726 37.314648 15.524532 8.859021 29.440624 23.355167 -8.349526 18.347675 -0.24937728 -11.972066 -9.120343 -3.8703058 -17.072298 31.72151 20.139816 -32.9163 25.203878 18.073265 13.039394 2.8791487 7.19397 3.925381 37.362385 -37.333183 3.0788875 -20.671568 -6.6023974 -31.709139 1.3379654 15.64593 42.972725 -37.28636 -31.819832 -13.417583 32.697346 22.763958 -22.87406 5.1937294 19.168987 37.34904 -3.3778183 -4.6914153 -2.476721 -7.96229 29.640347 -3.8449438 8.376824 0.022457972 -7.976011 -36.954582 8.591525 4.2433662 3.1849637 -35.41176 -29.99478 11.040342 -15.194243 -16.804321 -13.668437 -4.5746155 40.791008 -33.946323 -32.160213 -35.66045 9.518739 17.798069 -23.415897 20.543257 28.077253 12.750507 40.232113 17.14759 -5.282294 -30.575138 -6.278683 39.369823 -48.28047 56.889225 57.71666 -2.2683437 22.55257 62.95773 4.526475 -47.219078 40.621136 42.625145 -5.900017 -15.530943 -17.85702 62.50533 12.186563 -9.894321 -18.938414 14.149224 44.87096 57.84446 -59.303333 -8.649377 25.932476 -44.517715 4.580434 26.002415 -11.082787 -43.694527 14.351965 -9.346022 -7.258098 40.570156 17.452751 40.183983 -32.872223 -57.828247 3.7293358 -28.502264 -40.825676 17.036148 -44.53893 69.700615 23.647066 -31.188997 -4.919998 -20.875795 21.247515 23.577274 5.0430665 4.354198 -26.330814 58.80892 50.516495 -60.768585 -58.88653 51.039635 -11.728755 -30.602884 22.558382 39.16055 13.793431 -27.760006 14.448404 12.953631 32.696922 56.3999 30.05569 12.866848 -29.61648 -28.091309 4.9778304 27.19442 15.930709 6.476057 -11.877341 -21.660324 -42.14303 15.630934 33.249424 -7.5088143 -9.326137 31.084164 18.743988 34.338264 32.417587 7.632796 17.711908 8.452315 -11.752194 30.197489 18.108429 -46.914013 -2.9577785 14.957575 -1.8495119 11.169402 4.9050026 -35.444153 8.017545 -55.672974 5.7204046 1.6590676 11.518369 -32.147587 17.74959 1.475418 15.567505 -35.611355 -20.116049 10.5264845 15.522055 22.566477 1.0983512 -3.0617774 7.065175 24.56738 -6.2089977 -15.750263 -8.240916 10.131219 -30.706326 4.6038384 -2.0904984 -32.02372 18.991543 47.733852 28.310244 0.18052128 17.572363 -29.23661 3.7816296 52.789314 -25.286175 12.757164 -20.415068 7.4647408 -36.705666 -23.476696 4.552261 -10.393018 2.3449643 12.612233 20.650274 35.745026 -13.99468 -7.7385426 0.28141093 20.7053 44.7954 54.137505 -20.414293 -2.3646836 11.319011 -22.298532 -12.462728 -42.78655 -8.123148 -11.285927 24.911283 37.360695 -8.855181 8.420478 3.9973278 30.710888 -13.401024 55.7788 -5.355172 40.635567 -21.503046 -7.4902186 -37.765594 12.07698 -1.7049696 29.254555 22.96043	Gastrin-17 is one of the primary forms of gastrin that is a 17-membered peptide consisting of Glp, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe-NH2 residues joined in sequence. It has a role as an antineoplastic agent.
5460234	1.7525239 1.3352405 0.07067905 -0.7823607 -2.3055549 -1.4352857 -0.62758225 0.070155635 0.31924137 1.7300603 2.276606 -1.3043863 0.16113386 0.5350601 -0.029934943 -0.8204122 1.6073437 -0.67794 -1.6917748 1.7122655 -1.6717616 -2.358678 -2.5288208 -0.12920743 -2.0175667 0.7088675 -0.030152954 2.3266459 -0.36544612 -2.4462664 -0.43285543 -1.1683418 0.26150912 1.9669976 2.6620846 -0.49486965 -0.3883689 1.235162 0.26240093 1.3211792 -2.1894367 1.0611879 3.4746072 -0.59015316 -0.77099097 0.49955264 0.0881361 -0.13369447 -2.311484 -0.042981252 2.434986 -1.3698986 0.117583156 0.9858518 0.593777 2.14146 0.040059164 1.0211679 -0.70469093 -0.15124366 1.9217544 -1.1183748 -0.619244 2.5170617 -1.3500385 0.21747248 0.78454405 0.36483186 0.8292792 -0.6804539 0.055643573 0.71480924 -2.4312968 -1.6363753 -0.15512693 -0.9132334 0.1357965 1.7499528 0.476911 1.5998183 -1.3857255 -2.178684 -0.4364763 1.5267708 1.0438765 -1.4692639 -0.16841848 0.16305594 1.6263236 0.12596256 0.7502866 0.15844446 -2.0892003 1.2134124 -1.0233772 1.5086892 0.19504079 -0.7485039 -2.1388016 -0.6899163 1.2470953 -1.7775295 -1.1543133 -0.1993762 0.43263546 0.30601186 -0.5417253 -2.5847316 -0.9189826 1.9482999 -0.81946886 0.8336276 0.4330206 0.56686217 3.072047 -0.2333791 1.041939 -1.2839117 1.271321 1.1838465 0.3699804 -0.032050647 -1.9824923 -0.8551037 1.342649 -1.6877767 1.8041722 1.4966635 0.2694441 1.0770268 0.28480676 0.37424803 -3.4193316 0.96865904 2.0591493 1.1533916 1.0936053 0.10170177 3.399452 0.61214775 0.014972463 -0.24985254 0.5023174 1.5824645 0.8703583 -1.6035051 -1.7022723 1.9915795 0.59507066 0.19756873 -1.1451384 0.6465856 -1.2606244 -0.39134577 0.99921715 0.74693245 1.9705521 0.94462097 0.8330133 -0.30094644 -1.4883314 -0.38816258 -1.4993979 -0.29932857 -1.7286738 -2.268597 3.1326458 0.9166555 -1.9031551 -0.25948173 -0.019885711 0.7371268 0.5671842 0.005442094 0.3185901 -0.4188725 0.47611505 1.6752613 0.32361457 -0.13284478 -0.6528575 0.21462445 -2.1956356 0.5863491 0.8487048 -0.06935553 -1.4017922 0.8609428 0.61183506 0.37613538 2.7215683 1.767477 1.2754292 -1.113981 -0.89159447 1.0164074 2.7858062 -0.2821291 0.7334647 -0.17352882 -1.2266446 0.32797277 1.3537813 2.4786215 0.93217826 0.20571288 2.0579107 -0.2988354 0.77634925 1.7086289 0.163912 -0.57452106 -1.2483892 -1.1085777 2.0852594 -0.39252374 -0.9382467 -0.989087 0.9965843 2.1707091 1.9391742 -1.4391108 -1.8991903 0.40921906 -1.7328632 -2.1318762 -0.48067957 0.04430288 -0.39384747 1.267891 -0.26107538 1.0289254 0.3106272 -0.18894717 0.65668464 1.1588702 1.1570222 -0.2806277 -0.60178715 -1.881414 0.5864222 -0.7693841 -2.2526293 0.3391346 -1.2466677 -1.8410846 0.1069711 1.9164501 -1.3282988 -1.1291107 1.5666604 0.43938467 0.07351822 1.2513553 0.119971454 2.2745414 0.7606739 -1.6860268 1.1687298 -1.1548768 -1.2750627 0.013569241 -1.0253774 -0.112689346 -1.0407197 -1.3713932 0.23072964 0.1765891 1.8243759 -0.7325152 -0.56849146 1.1536573 0.21590374 3.1662164 1.6825273 -1.0190654 0.5507028 0.08612054 -1.6869842 -0.9949554 -1.7588336 -1.5454398 -1.1627474 -0.36121368 0.70726043 -2.1497355 -1.9364916 0.35030708 1.0010827 0.41906664 2.6158588 -1.1200325 2.525287 0.05692365 -0.6538245 -2.8496122 -0.19058794 -0.81320477 1.405021 1.3549663	1-aminocyclopropanecarboxylate is an alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid. It derives from a cyclopropanecarboxylate. It is a conjugate base of a 1-aminocyclopropanecarboxylic acid and a 1-aminocyclopropanecarboxylic acid zwitterion.
107721	-3.081878 4.84264 1.702327 -1.0952361 1.2040339 -12.544349 -3.4343505 -0.749176 3.2209158 1.8303739 1.7731384 -4.9836655 -3.0046496 6.367714 2.474465 -1.1132436 3.3615606 -2.290963 -16.539286 7.156886 -3.030968 -6.407552 -3.8856304 -6.20928 -3.7529857 0.25391093 -0.036310945 6.0690084 0.022882476 -4.278202 1.2631618 -2.0253386 2.442047 5.1847854 8.868732 0.39890894 -0.9900727 4.895933 1.3670452 -1.6291027 -6.1680665 1.8704197 -0.5324824 -1.4230446 -2.949866 -2.1065874 3.1081007 1.845524 -0.77878284 10.135584 7.4230466 0.48152262 4.262904 0.44480798 3.2351184 -0.44641605 -2.8367383 1.948862 -2.121811 -1.656992 -2.021594 -4.000291 0.47156227 3.795786 -2.249045 1.2036424 1.627369 0.7720672 -1.7642626 -1.4257033 0.9493031 5.2296286 -3.945607 2.8033893 -3.5443728 -2.7056017 -9.182184 7.8220577 1.5437112 4.789534 -2.4537802 -4.3369207 -2.4782417 2.5990036 0.338081 -2.9442885 5.6037154 0.61092365 7.6494737 -1.4312773 -1.2574148 -6.512514 -1.3169295 1.9730844 0.45542893 -2.304352 3.7209544 1.299824 -3.9528956 -0.4729423 5.4642735 -0.5747286 -7.5753813 -1.6478295 4.7880955 3.4817922 -0.16505669 0.6821892 0.5365913 2.08038 -4.279759 -0.6636212 0.82547855 -2.8054268 9.335267 -5.8234053 -0.3176514 2.938888 4.538315 5.238337 4.9171057 -0.34612638 -7.556604 -2.5745118 5.3759665 -10.819956 8.839751 7.0074525 -5.9982634 3.395402 1.330848 1.37051 -7.847413 6.3810606 11.973499 2.8630767 0.42450228 -3.9211051 6.936859 6.192704 -4.496612 0.77899694 4.4105854 3.0816061 15.28618 -6.302088 -5.1728053 7.9462485 -9.251426 1.3152422 7.982211 -1.2531786 -8.046975 3.6460843 0.070832744 4.543952 7.870195 4.780489 6.6890907 -4.434987 -7.1120677 -0.07355605 -2.9077706 -1.6575357 4.0210357 -2.7228632 18.463064 5.1600175 -3.7825465 -2.648479 1.4614891 4.8619275 7.180711 -3.1003664 0.7989067 -1.884166 8.795383 2.6552942 -5.3013706 -1.0738091 -1.4522462 0.44054466 -5.846462 -1.1092266 2.6515625 -0.6798955 -1.7239797 -3.7263284 1.5888826 0.33265758 7.645977 1.5252502 -0.4134851 0.8896886 -2.8154345 2.2578459 3.043664 1.3408624 2.0576086 -0.036600336 1.6459403 -3.4275408 4.075882 6.0397243 4.033376 -1.6045952 -1.9733508 -0.9303419 3.3388376 3.471004 0.69252515 2.1102638 -3.937173 -1.2203221 -0.37420973 5.325124 -3.13283 4.13587 3.546537 -4.104594 0.42037076 -4.4741077 -2.7278917 1.8027877 -5.250721 -2.6552727 -2.5738168 -0.079304986 1.5986708 2.811288 1.8858739 7.063258 1.2259631 1.1375132 -3.223638 0.35217196 3.15382 1.1770325 -6.5446873 -3.5662317 -0.54663604 -4.0659733 -1.4530602 -1.2920842 4.284945 0.50644284 0.86999935 -3.9808788 -4.3520374 0.8979249 1.5196297 4.8040767 0.012470782 2.7802284 1.7575526 4.122395 1.8666407 -9.66757 -2.217188 -0.1098751 -4.7034307 -3.1056604 -0.56534064 -0.2693818 -0.68526345 -3.4152172 4.2711854 2.9031718 4.654402 -0.3055091 1.5975534 -1.1720965 -0.3745839 6.02472 12.974817 5.644404 1.595902 0.83952755 2.633589 2.1997275 -3.566905 -6.6644626 -4.0128436 2.9549704 6.2755327 -3.5595057 -1.7109699 -3.3399289 7.2872996 2.5296981 3.2678936 -0.40338182 10.98138 -2.610549 2.3757353 -9.246864 -0.41957062 -1.0094783 5.59949 3.6359174	(R)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a beta-D-glucoside and a nitrile. It derives from a (R)-prunasin.
162126	4.6572456 6.6694818 2.358945 -6.551547 7.2238307 -5.60941 -2.0657492 6.569871 -4.815427 4.1153393 9.480102 -9.460834 0.53389525 1.8197292 -0.6837294 -5.6364965 -3.993206 5.083549 -14.914568 1.0711031 -7.6026 -7.592633 -2.0185356 -12.706662 -7.133029 9.345526 -1.0996299 11.8528 -7.138211 -8.228611 0.31097472 -5.5453753 -2.777076 6.600013 9.407007 8.000846 -4.6910553 19.600157 -3.4644058 5.659718 -4.9988246 -8.724277 -3.5941784 -4.2029467 -12.793317 1.6451999 1.6072232 0.6150358 0.46004814 4.4567013 10.527374 1.3802639 8.491496 2.895032 8.311388 -9.649765 1.9928529 -1.4934202 -2.2719488 -6.6810226 -0.5697965 -13.085594 4.764576 14.227934 6.7245455 1.3493109 0.81485796 -4.5497327 5.1315403 -3.1055875 -0.8555699 -0.113870084 -6.2200747 8.048436 -1.0815471 3.6742256 -5.4838767 7.0847745 2.0238667 4.2576246 -7.019507 -1.7391024 0.38089335 5.5575175 0.47356954 -1.3851947 7.7850666 5.7312274 16.786085 -4.7669706 -0.8335433 6.150962 7.5745916 -3.6317148 -2.4922392 1.5319356 5.3576775 -1.0431668 8.1502695 9.628853 7.897934 6.475271 -4.205962 -1.2086997 -12.061585 4.1391335 2.3880389 -1.8962318 5.639822 14.082286 -9.06747 3.575149 -12.233447 -1.3798891 6.8401213 4.112568 -3.0261054 3.1851645 6.5725985 9.734112 15.414527 3.0406296 -12.371762 0.35197526 4.6683335 -23.259216 13.0869 15.24483 1.1845543 10.304357 13.115536 -9.080507 -6.3921695 6.3009667 8.909068 0.15473807 6.425928 3.1038897 17.416641 0.5912703 -8.546685 2.0839393 0.0214805 5.0881147 16.43326 -17.242918 -2.6608994 16.379622 -11.107416 1.9008913 6.392124 1.2242689 -11.448804 2.3281457 -7.183527 7.035968 6.3571935 14.935727 18.567955 -1.3047869 -9.774529 4.8157105 -9.766821 -8.813573 12.151885 -0.65764034 7.2174487 11.235393 -6.240091 9.795203 9.586834 14.004445 0.47096592 -0.034598723 -2.9346092 -1.5539936 20.99453 5.7543893 -11.278765 -15.400103 0.60376954 3.259677 -6.7818775 -4.1247044 8.58024 5.243913 -3.6821544 2.480646 4.838629 8.612359 5.7369814 16.942112 -3.4564455 -1.5119922 -0.7178447 0.6682778 -0.48276645 7.4522867 3.4682565 2.1063097 -9.894711 -2.3083742 3.8626356 3.995577 5.8096876 -5.366154 -0.33777815 -0.97523946 1.2655759 3.149027 -5.6134295 -3.039509 3.0212255 -9.100969 -3.9133542 1.2631458 -6.3305416 2.763931 12.687847 -4.0239406 -3.8131242 5.985122 -5.2375736 3.6320255 -20.156206 -2.289574 -6.740094 -0.5920353 -3.7950366 6.861645 2.4246209 5.421279 -5.6006255 -6.824947 3.107218 -0.277646 13.9093485 -0.32352373 -6.878935 0.44995213 0.5703814 -1.7730435 5.368462 -5.797026 7.57371 3.625092 1.7361323 -1.9556279 -2.0800865 7.9394536 3.94217 2.6856058 2.5758905 1.5669203 0.58875185 -2.1272876 5.096126 -10.310298 -7.2233534 -5.20517 4.1547065 -5.953714 -0.17016393 -7.57463 12.012661 -0.88648343 1.2223637 -8.00443 8.286591 -4.4213243 -5.623844 -2.2900863 4.1617494 0.08079246 6.203621 14.14179 -3.7963119 -9.0523405 8.099743 -4.184155 -1.5890822 -4.872733 -6.4616218 -2.2293084 11.146569 2.4320927 4.0869184 -1.5724888 5.968357 3.9184942 9.816258 4.353658 8.352596 -3.4362936 7.8239274 -10.142119 -0.44974178 4.3649035 5.429726 7.713714	Lysophosphatidylcholine O-16:0/0:0 is a lysophosphatidylcholine O-16:0e in which the hexadecyl group at C-1 contains 16 carbons of which none are unsaturated. It has a role as a metabolite. It is a lysophosphatidylcholine O-16:0 and a 1-alkyl-sn-glycero-3-phosphocholine.
132472308	3.2884781 4.918014 0.4228816 -5.0408487 -7.3573956 -6.295255 -3.4152024 -1.4742992 1.5740892 6.2173953 5.205571 -4.084599 -1.7640116 8.520331 1.0158237 0.40175557 7.7291207 -2.298872 -9.4713745 6.3881736 -5.054636 -10.327907 -8.379153 -0.8645703 -7.0593696 0.92465836 1.0464954 9.8751545 -0.5582384 -5.3989887 1.951193 -2.997817 -2.6647525 5.538348 11.526084 0.89466053 -1.8460366 5.782119 -4.6609306 1.4265368 -5.082814 2.5373428 8.257302 -1.9179099 -0.39193994 -1.2635155 1.8976889 -0.7403224 -3.9112148 5.045352 8.619301 -5.1027236 3.9589298 0.2540953 2.855869 5.7891917 -1.3144484 5.8657064 -2.939785 0.11784941 4.4396467 -4.6412516 -2.3620062 11.509292 -4.048701 -0.25956592 3.4639535 4.5735054 1.8260887 -4.913867 -2.7098634 3.943747 -7.2011857 -2.2026222 0.85540295 -4.3103104 -3.754674 7.404098 3.364117 6.660321 -4.7337418 -1.9594607 -0.3462259 5.9190874 2.9385104 -6.3335156 2.6181703 -2.7015038 8.836776 -2.611625 1.9288698 0.3831905 -3.0202303 2.1060894 -3.3637507 5.728188 0.5578996 2.037076 -5.083453 -1.9919026 4.101928 -7.024822 -7.0271754 0.11150468 3.7528813 2.4640045 -4.8952727 -6.7456894 -4.339155 5.8511877 -5.794965 0.8296162 2.4026828 -0.7559371 8.584106 -4.4303365 1.0805843 1.2421203 4.497308 5.2624536 2.3916643 1.7295936 -4.0998106 -1.6156752 6.2393975 -10.111275 8.51381 5.292096 -3.3253794 4.6764803 3.7154155 1.0699253 -11.137264 3.7933083 9.091589 2.5457468 4.397036 0.8351107 10.618213 6.1289515 -4.017483 0.5315446 -1.1399953 2.1495316 3.0412176 -7.004923 -5.630073 6.0442367 -3.3881257 0.3131491 -3.0800242 0.35344222 -7.099757 1.5433342 4.6236596 -1.5322483 5.506227 3.593523 4.1810145 -2.89476 -6.1076093 1.3949726 -3.5622826 -1.8887303 -5.9449196 -2.507158 8.967823 2.7533295 -6.999264 -2.2986581 0.5031029 5.4453206 2.3720284 -0.01033175 -3.0770147 -2.6682122 2.4559495 7.0602374 -1.9152598 -0.83380365 -2.1029036 3.2877328 -5.9839325 1.5108172 2.6529844 -2.5100439 -3.6293297 2.4016957 2.1318316 2.2011292 6.46893 6.151369 2.8082452 -3.1484985 2.1959925 0.30935872 6.420007 0.44303602 2.8725457 2.731918 1.3789077 1.1158425 4.071233 8.012822 3.4596987 2.5369043 4.448887 0.09366487 4.0306153 5.9871554 0.722915 -1.1499878 -4.0323663 -4.6356025 1.7559066 1.1985176 0.24290399 -2.4914048 0.5308155 1.3472372 1.2323169 -3.9170203 -3.488016 2.298112 -3.0812473 -4.2389574 -2.498913 2.0725994 -1.3122311 4.4985423 0.2590786 1.9785527 2.2977078 -2.235467 2.9945 0.74670625 1.6641794 -0.22012237 -2.9174082 -6.2665606 -3.2034926 -0.34583107 -2.3812494 1.4753262 -1.4695911 -2.1395018 -2.010751 4.1233897 -2.50309 -4.070142 3.6120763 0.4548216 -1.8736095 3.775091 1.8060797 3.2848716 3.6179023 -3.219737 1.8422327 2.3075864 -5.586631 -0.04756272 -4.078056 -1.4098096 -4.0008116 -1.8616492 2.3445163 -0.7204938 4.507794 -1.8225913 -0.12240994 -1.7257988 -3.8973057 5.947587 5.7820096 -0.95900565 1.5808157 1.7120594 -1.222897 -2.9527917 -8.390722 -2.4103634 -1.8578846 2.6791391 2.0698767 -5.4452763 -7.3657227 -0.8528141 6.451274 3.7131019 3.8403506 -3.4675212 11.9137535 -1.0986032 -4.1125536 -10.05862 0.2231785 -3.5659013 2.9029355 5.2534537	Sordaricin(1-) is a 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a 3-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a sordaricin.
52951746	-3.8413608 5.330752 0.67876035 -4.971917 -1.7216032 -16.59511 -4.828513 3.6574883 6.7175226 3.9641886 8.488665 -12.800388 -3.5995445 18.33459 11.230966 -2.5136988 10.326064 -5.1385083 -26.081148 8.0245285 -6.1863003 -14.828216 -5.750542 -11.141606 -2.5182812 -0.52945596 1.4843308 14.146338 -3.504517 -4.3986635 0.029290617 -0.6926638 7.252094 6.627522 10.470611 5.6069264 -1.99757 7.657203 3.086251 -3.0401602 -4.4674635 0.70989263 -2.7856472 -9.9343195 1.2484682 -0.37222177 8.164091 -0.68892145 3.167137 19.243158 9.776336 -2.8539307 8.685621 7.173834 6.2717595 2.6948822 -9.308399 -1.4096116 -5.13258 -4.333355 -1.0371977 -7.3758717 -1.3474255 5.4470124 -4.165796 -0.27247 3.4265509 3.7946246 -1.4220057 2.1348743 5.8720436 0.16683005 -6.8243136 2.5728886 -3.1288419 -7.372748 -14.599425 17.606928 8.962728 6.593092 -3.1351674 -8.248984 -2.6437109 1.0460701 4.496561 -0.7499772 3.9586391 -1.8685428 14.359452 -6.3980174 -2.1524963 -6.708267 1.0251569 -0.4519323 2.6419353 -1.5317928 6.8147087 2.9092176 -4.802623 -0.9824699 4.834745 -9.022696 -16.066647 -2.67693 8.8732 4.415039 0.41346914 -1.8359122 4.877746 -0.77490675 -8.081671 2.139477 -2.1422317 -3.1023762 13.056477 -10.921494 -2.5647674 0.6391754 9.126651 15.227068 11.074038 2.5422263 -8.8378315 -3.8385983 9.878302 -17.228615 12.926428 9.514386 -11.826731 7.3074403 3.9760852 3.4573913 -15.49818 7.8889527 23.836372 8.868538 0.37633163 -4.6385465 15.976006 17.598236 -10.789318 -2.756721 -1.1332488 9.520644 20.997972 -15.085603 -5.5787582 6.776832 -14.976387 2.5875309 12.116037 -1.7206347 -23.20852 5.409321 -3.9515722 5.632628 16.368864 8.666305 11.208406 -11.679557 -13.167069 2.6541417 -5.1908975 -7.5987864 13.369649 -4.5631595 23.109362 8.970643 -6.359741 -3.257958 3.995462 10.23177 10.701014 -4.192608 -1.985114 -0.49319565 12.154759 8.467103 -5.7256217 2.5984917 -1.0807177 -2.0286484 -15.941204 -4.680263 6.2446737 -4.8936424 -4.510922 0.8612924 0.90174574 0.6429889 8.983077 4.351824 2.5333836 4.534137 -6.582055 3.2010477 5.124454 -1.9790494 -1.5214415 -0.84318596 2.761824 -9.193372 5.7929068 9.319315 -0.60894287 -1.3029671 -2.595056 -3.644682 4.850691 5.230309 -3.438153 6.896801 -3.0658493 -3.8963113 2.6887357 4.127052 -0.9366522 5.6876955 2.3726144 -7.619085 0.043437675 -6.7227497 -7.2396593 4.207246 -9.084142 -5.2148476 4.0950847 -2.2399135 5.5146894 -5.2432156 4.4150934 9.729782 3.8149316 -2.9468684 -5.7604604 -1.1025037 3.2547631 -0.7446472 -6.921441 -6.3145866 -0.710926 -7.6586113 -6.1422315 -1.5755963 6.2951484 0.9351829 4.6201916 -2.7315614 -3.9285476 2.3900688 2.8139024 7.6284027 1.2087958 3.2357848 -0.48720658 0.7934507 4.0395684 -14.780954 -0.98881257 -6.1464734 -4.4179416 -11.616604 -4.9173064 5.631704 -8.636746 0.68723685 4.435937 3.812858 5.263616 4.5550346 4.574863 -2.9362578 0.13768886 14.328361 16.956182 6.2262907 4.1235414 3.307368 6.413615 0.82492876 -11.71394 -6.1217413 -7.0993786 5.0008535 11.788875 -10.885821 0.39967185 -1.4374766 16.170464 5.9282846 3.4499106 -0.2179549 16.760849 -1.405869 4.51528 -12.0536585 2.5833144 -3.0231392 6.5597305 6.0837207	Pedunculosumoside D is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
15432633	7.119807 3.6381829 -1.1012696 -4.5541573 -6.6034746 -0.20320986 -5.26527 -0.48954192 -0.27222797 11.187247 11.081021 -8.230549 -0.9792723 11.763626 3.0057178 -1.1048795 15.508408 -3.1682506 -8.813929 1.8398877 -3.3227859 -11.094881 -9.735204 -1.2071179 -9.900904 1.7314994 0.2905381 19.572956 -0.78081584 -7.486889 2.548937 3.773246 -2.7479506 5.285358 13.136912 -0.85668844 -1.192191 5.5156746 -4.519835 -0.53722674 -4.6256356 2.9104548 15.280805 -4.6252947 -3.3137472 -0.46938828 1.279962 -1.8893442 -2.230304 4.469015 7.1939454 -7.3395844 5.5813437 1.5761162 2.7243173 9.832101 -0.78245866 8.300699 -1.380122 -2.0024993 8.823798 -8.860325 -2.6531873 16.675346 -4.48628 -1.843756 3.2700078 1.7675827 5.913903 -4.2033005 -5.709304 2.0844798 -9.994303 -1.6126475 4.913581 -4.7554207 -0.7498084 11.103796 4.901773 2.4188972 -6.0242662 -1.1089705 -2.1821404 9.824238 3.9649339 -6.3625135 3.9154158 -6.942855 12.968365 -3.5722265 5.0364547 -0.6735251 -2.284098 3.8045995 -1.5718805 5.798939 -0.37022427 2.7700963 -4.1624517 -3.2404075 3.122591 -11.909562 -8.071308 1.1586183 3.8008928 7.5889325 -9.044202 -9.910071 -3.4620113 10.254568 -8.573658 5.80949 1.0587914 -0.9401358 5.5159054 -7.656226 -1.0204679 -1.7249789 6.972603 11.628809 3.4963315 5.6174016 0.10334128 -1.6488411 9.2605295 -14.529801 10.593174 3.9414997 -3.5416625 9.426835 2.276793 0.63617224 -13.348585 4.0833983 9.089154 3.5758655 3.7951221 4.6034346 14.319634 8.442869 -8.730384 -0.6324072 1.0814741 7.677099 0.8365581 -12.563071 -7.0101733 6.027833 -7.6448793 0.31776226 -9.541576 -1.9249274 -9.451439 5.5109034 8.71627 -3.4566913 4.04882 7.9023595 11.557526 -5.9493256 -7.611801 4.0278425 -6.627274 -7.07297 -14.128794 0.20379503 7.7194996 4.851198 -6.341445 -2.8799362 0.8472378 7.4666595 -1.0439492 2.0535207 -5.147744 -4.3994546 0.026268959 9.494901 -3.4290333 0.70947725 -3.3907673 5.431285 -8.386902 -0.07222197 8.902487 0.61271155 -7.6044226 1.2197506 2.1255157 2.8422236 8.074607 8.775337 6.0049233 -8.7457 4.8784018 1.1540803 9.422783 -1.4648148 3.1361914 5.651201 3.6846566 3.8249176 6.4301047 9.672232 3.0558298 3.6724906 6.855989 -1.3137538 2.4433033 6.43338 -1.4653537 -0.5850489 -7.0130973 -10.322514 5.1136184 0.6618267 1.8730303 -5.5436397 3.0136013 3.7222445 6.803229 -1.0017995 -6.931425 -0.5272908 -2.0353327 -6.421983 -4.2063627 2.7525368 -0.7450211 9.363308 -3.2990592 -0.7710384 3.6140003 -6.027059 3.7697709 4.688679 3.8417702 -1.6135569 -3.3737721 -12.919376 -5.506665 2.1641889 -4.6129975 0.82475734 -9.111436 -1.077866 -1.6339045 7.666189 -5.177162 -3.158422 1.8504378 1.7324841 -1.9739966 1.9076124 0.9518739 9.182079 7.20862 -5.6756883 2.0450165 -1.297795 -9.099198 0.7605899 -7.5832253 -1.4962832 -5.843217 -3.0468576 2.4379897 -1.1531618 7.1797433 -2.8622267 -2.9866924 -2.9558144 -3.2106273 10.646828 6.387608 -1.8905312 -4.2904334 2.2220414 -2.4631395 -8.037792 -15.409847 -1.0833616 -1.9114052 -0.3712194 -1.0097855 -6.8321996 -13.307565 -1.116368 12.6434 6.7942944 7.08129 -0.50135404 13.843568 5.058961 -5.670262 -14.149469 1.8721768 -1.9934586 1.467697 7.5274224	Dammara-20,24-diene is a triterpene that is dammarane containing one double bond between the 20 and 21 positions, and another between the 24 and 25 positions. It is a triterpene and a steroid. It derives from a hydride of a dammarane.
98310	0.47050253 1.0243113 -0.18678033 -3.102377 -0.49626467 -2.1397727 0.27199417 3.070604 -3.1336443 1.5112014 2.186944 -5.013746 0.95360374 -1.2509696 -0.99210376 -1.9201884 -0.62636447 1.1456907 -4.998437 0.17473505 -3.9683862 -2.1341903 0.21571556 -6.0581574 -1.5752032 2.7111518 -0.24829437 3.7343132 -2.3363147 -3.1537325 -0.36190882 -2.2088895 0.43709368 3.972368 3.0308886 2.9355547 -2.3758562 5.359642 -0.27179667 4.0764694 -1.8161538 -3.7418654 -0.32703063 -1.7394233 -4.9025126 0.17336684 -0.27752194 1.2525681 -0.67942643 3.0678253 3.3265526 1.587966 1.8522465 3.616026 2.3545406 -1.7937406 0.8653523 -0.7205948 0.31385878 -1.7755346 -1.1857615 -4.7785606 1.4573929 5.878256 1.4873737 1.7086065 0.8084161 -1.2276464 1.7292122 0.029933713 0.23747273 0.25040796 -2.7709908 1.9153728 -1.6059997 -0.30273718 -0.2908736 2.2979999 0.91959965 0.97103435 -3.5476923 -1.0719976 -0.009308711 4.0164886 1.3268653 -1.8187449 0.89523613 1.5914755 5.6666074 -1.5636618 1.2084614 1.6588717 1.6596398 -0.28703576 0.13041255 0.8867978 0.6172084 -0.9580395 1.5473123 2.7395084 2.7076867 2.1414063 -2.5705748 -1.3028394 -3.5160213 2.1692057 -0.20044515 1.3707805 0.193012 4.433078 -2.2438893 1.2067547 -3.5126808 -0.86347395 -0.19042023 -0.35330635 -0.02641569 2.295282 3.519541 4.383759 3.7393205 1.596452 -3.4964325 -0.82779384 0.7162094 -5.2088966 3.6548836 5.264332 -0.21721998 2.0264885 5.4648194 -2.9832883 -3.6073685 2.3683643 3.6334853 -0.42898118 1.7305179 1.0088364 7.396352 -0.78562045 -3.1298969 0.9313466 0.12580562 2.915116 5.6379457 -6.7795906 -3.0517569 4.743023 -2.9238958 1.160379 0.5139683 -1.0938672 -4.0482326 1.8594756 -1.2235839 1.1964132 3.7909374 4.1000786 4.9304676 0.07843488 -4.105123 0.71412003 -2.4110894 -3.2319157 1.802541 -1.3344858 4.0853505 4.219276 -2.636661 2.554621 1.335183 4.5402775 0.087580696 0.41666627 -0.5996599 -1.2330785 6.5215783 2.857895 -5.711651 -6.3500447 1.6533283 -0.113824695 -2.546868 1.2445415 3.8810625 2.5903146 -1.97233 0.70426416 2.713517 3.7533484 2.209833 5.679341 -0.3658096 -1.107304 -0.5019463 0.43694782 1.4230285 2.6592336 2.1134691 0.18237177 -3.1366603 -0.35186931 2.1636689 2.3522873 0.055733185 -3.2864885 0.6722024 -0.21285841 0.6236215 1.4274125 -2.1818967 0.47249 2.1603997 -3.2341628 2.4342115 -0.43330264 -4.0389466 -0.5951802 4.376122 -0.8088858 -1.0794345 1.88606 -2.91385 2.7120285 -8.461438 1.109926 -2.543574 0.22411571 -2.8179917 2.8846383 0.70587146 1.622315 -2.5938528 -1.519901 0.6283665 0.21159622 4.1353927 0.28597185 -1.737582 0.5497941 -0.3480234 -1.6104017 0.9270651 0.09469241 1.0176218 0.18469927 1.5901812 -1.3322846 -3.3490944 2.0019395 3.199361 0.04491186 0.09057468 1.9991643 -0.00846073 -0.73591286 3.0604048 -3.3251314 -1.9475695 -1.5751617 0.40212548 -2.2011313 -0.8372446 -2.0851824 1.5327517 0.2260944 1.2798833 -3.0202174 3.8702939 -1.9840242 -1.73296 -2.3104224 1.0757402 2.7339303 2.2064264 2.7559705 -1.7200829 -1.1556689 1.931669 -2.608005 -3.530535 -1.2139432 -1.6793227 -0.54605776 4.2791452 0.77190834 0.21588275 -0.81343734 2.5792255 2.3873787 4.918729 0.31577805 3.5628262 -1.9666443 0.8853938 -4.3528776 2.1467857 0.17236768 2.6990788 2.3258357	2-bromodecanoic acid is a bromo fatty acid that is decanoic acid carrying a single bromo substituent at position 2. It is a bromo fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a 2-bromocarboxylic acid.
177578	-4.4248877 1.365884 -0.69921887 -0.9609884 0.7707118 -4.747831 -6.227144 -0.19288969 -1.3934896 1.7133776 5.3786683 -5.4583006 1.5401609 8.097135 5.074096 -0.31043682 1.3145965 0.9982457 -7.714897 4.273266 -2.1541953 -0.449925 2.5432856 -3.427113 -0.76734126 -0.109114006 -2.7552166 6.460798 -1.9037675 -2.1019628 1.9074167 -1.2247208 3.357242 3.064389 -0.7536397 2.3856602 1.2434584 1.3266218 1.1561072 -1.1586716 -1.0119902 2.8394299 -0.30835497 -3.7284994 1.5705831 -4.6421123 5.8792534 -4.8635526 1.2002671 2.0136318 3.8309476 -2.1055794 3.3174667 1.8451673 -0.8536607 0.83503264 -3.1029646 -2.2123017 -3.8548398 -1.1180612 -2.7203734 -1.4258208 -1.8209159 2.9296167 -0.4183457 -2.8512015 -0.011286773 -0.53017473 0.49345583 1.8191738 0.16475853 1.1878928 -0.46961904 1.1570767 -2.0513039 0.47862878 -5.189709 5.8054457 4.532958 5.423876 0.8980059 -1.6283967 0.7227193 -0.9004801 0.20801884 -0.50797 -1.009206 -3.1411622 6.8032713 -1.6495072 -3.411545 -3.8880582 0.3440372 -0.11411242 2.2838993 1.2064248 0.43835145 1.4392041 -1.7960017 -0.8920151 -2.3697588 -3.9627142 -2.8059726 -2.7207572 1.12093 1.7502384 0.54628927 -6.2869673 1.3801119 1.3515183 -2.156689 -2.4513388 -3.3178797 -1.5459635 5.261866 -1.5394231 2.051009 1.157848 1.4894109 2.4013083 2.5826254 -0.8862573 -2.671935 -0.17833681 5.656041 -5.8656693 4.469042 3.8977547 -1.3893527 0.9162083 1.8197043 1.3964856 -5.5365853 0.03379944 5.9272294 3.4845233 -0.96584755 -2.7820997 1.4538141 5.0201235 -2.5161479 -0.20097974 -1.6991365 1.7623332 5.555152 -5.781724 -0.8478543 -0.35260522 -4.576001 2.1304371 5.8757324 -1.929467 -8.92654 1.7053378 -1.3861244 2.1492686 2.7048495 -0.97892743 1.475892 -5.555619 -1.9703981 -0.405297 -2.700233 -1.1592243 5.569113 -3.7373633 5.573798 3.4359605 -1.8231199 -2.2859156 0.92810225 -1.2486458 3.9416056 -1.0176572 3.3198388 -2.7825785 2.0374658 1.0274754 -3.4990509 -0.25693232 3.8468904 -0.3132603 -3.184652 -2.1593192 4.6240044 -1.3529372 -5.0535192 2.3775425 -1.4204519 1.1677063 4.433021 -2.3648298 0.64615583 -1.0657654 -2.765167 -1.3884509 1.1557846 -2.7921014 0.02098912 -1.6469023 3.438457 -4.3965855 2.2911139 2.103704 -0.5570178 2.433084 -1.1001469 0.22200997 4.5056133 3.6845975 -1.0096836 3.966546 0.99219507 1.289051 3.1734116 1.3223399 -0.818291 4.044471 -0.74308753 -0.81123084 3.6956587 -7.1251526 -5.091964 -1.7717223 -4.0102496 -0.39918852 4.9602585 -1.8146715 1.0485328 -3.2750793 0.51701283 7.1868863 0.60019326 -3.0814674 -0.8871131 2.1194444 -2.022166 1.4085245 1.380867 -0.23820738 0.11116533 -3.120159 -2.3877146 -0.756124 0.5389956 -0.46222654 3.7122514 0.2765941 -3.1506732 0.61726236 -0.054900616 2.903652 5.139885 -1.1474625 -3.3991477 0.44079834 0.9025899 -3.2644336 0.13733724 -3.4094324 -1.7723957 -2.3300915 -3.2002032 4.0376525 -3.6761622 -0.38694212 -3.5627174 0.4918932 -0.021598428 3.85355 1.224046 -2.7981339 1.9148884 5.7257156 7.7156224 -3.565508 3.2844906 3.578143 1.3438499 -0.25557587 -5.0645714 -4.7881823 -4.6748753 5.4847946 4.511789 -2.8583193 4.0646367 -1.3989077 2.5053852 -1.5024966 1.8645189 1.8663367 4.419013 -2.6983721 1.8358637 -1.8376755 -0.78188574 -0.6481906 1.3570307 3.5724597	Backebergine is a member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has a role as a plant metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
72551461	10.079174 22.686024 7.715865 -13.257473 8.051212 -26.882484 -6.3082952 20.006355 0.29431093 16.525793 20.924122 -19.85959 -0.8547603 5.1835775 4.6388087 -13.64411 3.9546223 4.171827 -37.32143 11.132745 -25.009699 -20.649658 -17.357857 -26.3495 -18.90636 13.497922 5.0562005 24.18654 -12.738913 -18.981205 -0.1283637 -6.6008587 0.366869 19.573654 25.115625 13.172214 0.07090624 29.189915 -2.9434092 10.720384 -14.779773 -8.3837595 -4.582666 -9.137684 -24.815678 2.027693 6.1166415 2.213561 -4.716381 12.531779 27.541754 2.6781428 18.619234 14.099559 21.452757 -12.093985 4.4181805 -2.3704886 -8.270531 -14.846801 5.012922 -20.90417 9.882524 22.915943 2.8914146 -0.27312082 7.539578 -0.16402271 7.7198043 -1.1386955 0.9599347 5.4335604 -22.615677 12.040091 -3.9594183 3.895851 -18.485367 12.330843 8.0421715 6.891493 -14.45396 -11.467685 -0.17511226 13.303428 4.2921 -3.7823105 15.42957 10.543665 25.538641 -13.095236 -2.0141778 4.3661804 11.254686 0.94127005 -7.5069146 -0.16982058 14.847482 -1.7645205 9.625726 9.465098 14.0254135 12.454682 -14.686417 -2.6891444 -9.542836 1.3336687 1.2604337 0.05500539 11.1099415 28.374195 -22.525179 -0.540554 -19.280481 -3.9234414 15.984033 -0.39266264 -5.1998863 3.8903651 19.212284 20.426643 29.100124 0.1434043 -28.407223 -0.8221269 14.824754 -35.16212 33.406136 25.438639 -2.9096642 25.462425 22.512354 -6.539057 -19.979273 20.771206 29.224178 -1.9812351 11.149055 1.7098533 36.384052 13.996938 -6.535451 -5.602651 4.4868507 20.3608 34.741302 -34.251495 -7.575591 33.99697 -28.456015 3.3162322 16.107935 0.78641605 -28.313114 4.0875173 -9.256806 7.620858 21.501385 28.243828 33.43392 -10.661026 -21.065899 5.437225 -23.667408 -16.848112 15.898547 -10.75826 30.065882 18.870617 -21.349686 5.218743 9.554901 19.494667 9.751751 -6.1793017 -0.53522694 -6.846787 33.66719 13.448972 -8.90575 -16.733057 2.5331428 1.0143461 -10.745044 -2.5049887 17.315065 4.3317547 -5.2644286 -2.6248202 9.032638 7.5028796 15.55554 23.82597 -0.87969726 -3.4160833 -7.495521 6.6675863 3.8661046 1.7537975 1.5746996 -0.12962587 -13.764981 -11.068932 13.662698 19.011719 5.042539 -2.8381817 3.2749994 -3.697549 14.226602 13.235945 -0.90915275 2.8208528 4.6050944 -4.370575 -0.98278874 8.42705 -8.97042 4.891182 19.835402 -4.3506885 -5.461797 -2.1153505 -12.264549 10.8624325 -31.919548 -8.357844 -8.777873 -0.20163924 -4.3739657 4.6296053 -0.9664509 14.732549 -9.068524 -10.531606 3.5997946 1.3982918 27.528559 -5.249001 -5.773247 -5.047829 6.2479496 -2.7358174 1.7759566 -9.712216 16.149654 3.1714578 3.965141 -7.959686 -7.235966 6.6368566 19.353184 7.096967 5.161832 2.662855 -1.5998071 4.93696 11.139756 -24.77305 -10.754067 -7.319704 0.9867839 -12.764364 -3.34857 -7.1584654 11.59316 -3.0828567 6.8702416 -1.73656 16.797337 -8.776919 -4.1380653 2.7309551 13.819224 1.2016001 22.497957 14.536073 -3.6008358 -16.236557 7.138423 -0.8794073 -2.6385875 -6.7455316 -11.681145 -1.0112876 20.92896 -4.1814704 0.7415279 -8.891092 12.92008 0.25888336 22.355698 3.0492828 19.085741 -7.3180213 6.9495583 -22.509272 1.3224165 9.381871 8.551291 11.653691	(3R,13Z)-3-hydroxydocosenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z)-3-hydroxydocosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z)-3-hydroxydocosenoyl-CoA.
9826528	-0.5798806 7.7885394 -3.2451792 -6.458145 3.350037 -8.022522 -7.708691 4.6503024 -3.0503905 0.8165724 5.846401 -5.887357 -2.2846138 6.1410837 0.5328597 -2.9475362 5.036104 -0.5822178 -13.069603 8.588011 -9.524376 -6.777303 -1.3288783 -8.809424 -0.8423227 -0.561607 3.7830071 4.110282 1.1736788 -3.2768738 1.1412965 -1.16769 2.7289891 6.637068 0.49583626 6.5824475 6.622222 5.165799 -1.2398491 -0.60180074 -4.867332 0.6576574 -0.20401111 -6.409276 -2.4185 -1.6766663 5.7516813 -4.053087 -1.2602322 6.49277 7.7971206 5.030436 4.7390018 5.311931 -2.0608206 0.595627 1.7355428 -3.708823 -5.1668334 -3.356042 3.3762796 -1.0500858 2.312162 1.5041146 -1.5887079 3.5471933 3.968151 0.47865131 -0.62868226 5.3870335 0.80616236 2.3861072 -3.3283587 0.42448318 -6.3059764 -1.4194925 -1.03308 5.443535 11.973884 7.1661425 0.16714787 -4.85268 -0.9228155 0.66768444 2.8694236 -5.215945 1.3968524 2.5187638 12.697568 -1.2469876 -5.95938 -7.7374783 -1.1845467 0.9927121 0.65067756 3.2819924 3.8825936 -2.327839 -7.050133 4.6960025 4.425972 -4.6062074 -6.533177 -4.858834 1.4521748 1.7248601 -0.4161247 1.1358404 -0.2640813 2.9431214 -5.5780597 -1.7343907 -3.1595545 -1.5293596 4.397893 -7.2939715 -0.26080105 4.779832 0.8129883 7.119782 6.6076775 -5.108237 -7.8994875 -1.7893757 6.59571 -5.2240376 10.042184 7.472087 -3.0803373 2.956131 9.55675 0.082801156 -12.531221 7.629711 12.6287775 4.228543 -3.2555602 -6.714538 6.627443 6.0161643 -2.707619 -1.8369315 -0.124702945 5.544116 11.015355 -14.037685 -3.9192145 6.0260215 -8.546144 2.085508 6.862371 -4.6780043 -9.373188 4.5971904 -2.9453692 -2.2372043 10.346363 4.1054654 1.0842642 -7.3508515 -3.2236137 -3.201501 -4.9894624 -3.0667496 6.421433 -5.895382 13.473451 0.8492613 -4.604951 -1.4414049 -0.7924173 -1.3586215 12.022447 -4.1487026 5.174406 -4.425086 8.687939 0.85200965 -6.12882 -0.64267564 9.342377 -0.005437769 -4.85023 -0.6197312 7.3145394 1.1757541 -7.0720057 4.2161818 2.5287793 2.3982558 9.615276 -0.2394672 -1.9590789 -3.407371 -4.610371 -4.290605 2.6614184 -0.83612937 -1.2014911 0.7313076 0.94589746 -7.44045 1.35556 3.1139028 -1.9796658 0.96578074 -2.4080877 -1.3061961 6.5206757 3.8351364 -3.494913 9.041942 3.4357762 3.8490374 7.584359 2.4581883 -6.432241 2.3824964 -3.1942315 -3.0460851 4.3154244 -4.156458 -9.248002 0.14880857 -9.564472 0.028217431 5.8849444 -0.6304463 3.4096794 -1.7937285 2.0530984 12.360321 0.46669555 -5.6807036 -0.30843773 2.2811947 -0.53929317 3.479352 -0.09706983 -0.38013828 3.1852767 -4.272881 -4.1529136 3.0650403 4.3526793 -1.8887064 5.193289 2.188436 -6.605538 3.8593042 3.7164311 8.134298 7.9699736 -0.10565502 -9.496809 -2.540627 7.012302 -8.409519 6.0489583 -5.805347 -3.1627445 -4.2613225 -0.5684357 3.599269 -6.07827 -1.9950979 1.4216692 1.7465737 3.4847944 0.29844177 6.719742 0.7384175 2.4698734 7.10986 14.410238 -3.2708125 1.255925 2.5054102 1.6056526 1.3851542 -9.001525 -3.631445 -5.3291383 6.9700513 6.6124177 -2.6249266 1.8870456 -1.8153169 3.6519518 -2.0442946 5.015859 -1.3776761 10.740296 -4.7405233 2.6444175 -11.3377495 2.1035552 4.4425297 3.2637181 6.5830474	PD 0325901 is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.
5281618	-3.3761373 2.5083911 -1.3692572 -2.292437 0.5460588 -7.975942 -6.733221 2.745071 -1.6128166 1.5315846 8.119137 -8.997824 0.65901375 12.569016 7.1537523 -1.3940506 4.4887533 0.80627656 -11.239793 5.4760056 -3.9131885 -4.181492 1.4207776 -5.919704 2.2726955 -0.66716015 -2.459784 7.3754253 -3.3509865 -2.433911 -0.3237114 -1.4925604 4.7894506 3.8082523 -0.3513851 4.435598 0.77252364 2.2592542 1.6825793 -1.7075969 -1.2102818 2.3927326 -0.852642 -6.8164306 2.4669275 -3.1258514 8.859611 -4.471268 1.9239249 6.593699 6.455808 -0.52269214 2.8893096 4.0758543 -1.8482414 1.3420658 -5.953217 -5.0847044 -3.8715758 -0.68169636 -3.8185027 -2.3247766 -2.8559997 1.2350278 -0.14602137 -0.8554853 0.6423592 1.6064332 -1.3730724 4.3295813 3.4478595 -0.9179738 -0.17148648 1.7822611 -2.677037 -3.5808423 -7.204661 10.668982 7.361135 7.4281955 1.1172802 -4.9424706 0.77073485 -0.14583647 0.89197344 -0.9709167 -0.38367614 -2.712754 9.710928 -3.8667104 -1.7027096 -7.700356 -0.35828567 -0.6423768 2.6514306 0.589852 0.9881634 0.45439774 -4.9397593 0.2481176 -1.8625363 -6.821383 -6.7218814 -2.6028297 4.9640446 1.9574035 0.20161165 -5.4489493 2.7811599 -0.32074952 -4.852759 -2.388767 -3.3014278 -0.75904125 8.117018 -3.8640437 2.021379 -1.3577777 2.4985695 6.61714 4.096658 0.040461224 -4.869942 -2.6383111 8.408131 -6.7856636 4.2834134 6.2353835 -4.2224727 1.4696611 3.351811 1.6838368 -7.421825 0.1498093 9.7634535 5.579464 -2.4325442 -4.094952 2.3079891 7.2108536 -3.3154254 -2.465573 -1.6163256 5.3403196 10.826073 -5.910678 -0.9365844 0.43563783 -6.243851 0.62870675 9.595131 -3.8525932 -13.602566 2.8759203 -4.32554 2.576474 5.0227585 0.36387104 0.026254803 -8.403957 -2.1806426 0.020423694 -2.2094786 -3.3692064 10.568983 -3.342191 10.179498 4.970013 -2.7335017 -4.368663 0.62593967 2.164701 6.2529936 -2.2302675 2.7884946 -1.6696728 4.9000874 0.413985 -4.7226725 2.6766627 5.5558057 -2.1011949 -8.079001 -3.0021753 3.61495 -1.5117967 -6.792145 3.553205 -0.5313183 1.3503199 5.7670116 -2.4768815 0.30992067 -0.06657565 -6.944837 -1.2041526 3.790486 -1.7842025 -2.2190993 -2.1972127 1.6224279 -8.70046 1.6849295 2.8404334 -0.76633054 0.28010657 -1.2873447 -1.8161464 5.479051 2.5115438 -2.247128 6.626202 1.0311847 0.45985734 4.3237214 2.1140482 -1.4441504 5.5270863 -1.4444461 -3.8465974 2.320329 -9.264286 -6.3248405 -3.6274803 -6.3347855 -0.6955327 8.243682 -3.4160392 1.4987291 -5.2724476 3.4006865 10.246727 2.9874167 -3.1197731 -4.409921 -0.37851068 -2.1300533 1.6700481 -0.1566401 -2.2578247 0.92659473 -6.3537874 -5.3856063 -0.44287074 1.0803486 -2.5303037 4.3928924 -0.55531675 -4.1810603 1.7144215 0.95223826 6.137307 4.9601865 0.3204037 -4.262516 -0.46944433 2.9580941 -4.7241044 0.88076687 -7.7740817 -0.3491879 -4.6409 -5.7478147 5.644102 -7.9929075 -0.5729114 -2.4758227 0.69983625 0.4758816 5.7947984 3.9709003 -3.4258015 -0.086317524 10.220487 10.281496 -2.8957229 4.4429374 5.8644214 2.1863978 -0.86115885 -8.618207 -7.4528384 -5.199373 7.4190745 5.4150634 -3.615833 4.2441874 -0.17975354 7.1809983 1.3065754 0.61244094 1.1451914 6.89824 -2.9174383 3.181843 -3.2648227 1.5625138 -2.4104226 1.4996138 4.585513	Geraldone is a dihydroxyflavone that is the 5-deoxy-derivative of 4',5,7-trihydroxy-3'-methoxyflavone (chrysoeriol). It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
25245437	-6.790667 10.1666 -7.656136 1.1400074 -2.9819877 -10.02775 -1.8788469 2.082176 -1.4108578 5.367373 0.4713366 -12.830909 0.9685101 -0.7085736 -3.9352503 -2.976011 0.7412833 3.5580995 -18.038292 6.7703867 -11.992047 -11.424546 -7.852012 -11.720631 -7.252225 7.5218477 1.9748447 6.5107093 -5.375211 -9.670946 -3.3855362 -7.870938 6.5736732 14.297165 13.711149 5.437397 -8.326327 2.1407926 0.91223454 3.3557703 -0.65989864 -3.4611819 -6.7737627 -1.9884399 -11.382762 -2.1578412 1.5288402 9.460136 -2.1428952 10.727166 8.228152 -3.643744 8.508884 6.990998 4.4923806 -3.3334653 0.8850044 -0.81928 -4.852541 -3.3527708 0.36585772 1.7435619 4.532132 7.572141 -8.755257 3.0103548 8.833316 12.401408 -0.20321254 -4.249374 1.3078877 12.504513 -13.500497 -7.6212597 -0.13583495 -7.3414855 -14.023319 11.874606 9.249591 14.035259 -4.0972767 -12.467882 0.17716593 15.596003 3.799134 -3.3093357 8.324914 2.5222125 13.884076 -5.393935 -1.6961505 -1.4410651 0.6477438 5.817367 -10.57804 7.5465827 3.134801 -2.7153244 -5.3730555 -3.445408 4.152547 -3.551285 -16.363949 -5.105772 15.808142 -3.1668277 3.743651 -3.00795 -2.001161 16.39851 -9.368755 -6.727344 -9.74483 -0.05669961 14.873788 -5.4205103 4.3482814 -0.10828969 9.96599 12.148793 8.6659 -3.9888196 -20.109024 -6.7064123 11.809942 -17.588264 24.819874 9.024674 -0.97689074 13.639946 14.528893 -7.9244776 -12.528562 12.457567 20.837181 0.4425505 8.218184 -2.5161479 18.241116 11.734413 -2.534065 -5.684868 3.6932542 15.787665 19.644943 -4.8552027 -5.956778 17.283293 -11.67471 -0.18201056 5.9304442 3.609682 -25.359043 -0.666811 0.03717743 -3.2813272 24.834621 6.970131 10.739825 -11.515051 -11.7868595 3.4965472 -19.584011 -2.8947353 7.9688745 -12.144168 21.877295 13.098972 -11.881526 -5.4425817 -6.052499 8.540571 10.888759 -7.5776105 1.8207024 -7.37689 11.462809 14.898905 -2.672028 -1.7121232 -0.29151133 -2.6625278 -6.9320765 -7.0631113 9.69722 -9.050769 -3.8952234 5.2957077 13.193827 0.86278903 17.183464 16.96493 2.6188493 -1.905117 -10.010185 9.399906 6.2185087 2.3197222 3.346818 0.011828288 -4.2696586 -11.057076 10.586669 14.462598 1.4695938 1.2719691 2.7201707 -6.7435074 2.4362485 6.243144 6.310425 8.523822 6.4397836 -2.407821 11.659535 4.4743156 -2.4926627 0.5989066 -0.8832629 -1.3654922 7.9049234 -12.250361 -5.7532253 1.7638358 -20.435799 -7.815256 -1.8774859 -8.030785 -5.9584117 1.1237657 -3.8996344 7.977854 0.58126396 -1.7850517 2.431099 -1.6280841 10.7277355 0.72620785 2.6705444 -0.7610504 6.0166616 -10.039263 -5.152179 -1.0938079 -0.12622625 -8.598755 1.4730769 -0.96603477 -4.3687487 4.312911 17.823355 5.0908446 -3.7423906 9.745863 -3.1642032 7.601948 11.6814375 -18.780872 -0.47309902 -4.647334 -4.0043583 -11.239559 -11.941297 -0.3822452 -5.6811013 -1.1919775 5.7770567 5.400988 13.92225 2.9281676 -2.809896 -0.19567779 -0.19080222 6.762308 10.722376 -4.344671 5.2811728 0.54535687 -1.4264884 -9.019551 -13.4725275 -6.948864 -6.7369137 4.3653007 16.187445 -10.858264 -7.5894804 5.18638 14.278009 -0.54206395 5.6419735 -10.2355385 14.730379 -5.662168 3.6872082 -12.038654 7.9952703 -2.7945647 3.0426369 4.123811	Viomycin(3+) is viomycin protonated to pH 7.3 It has a role as an antitubercular agent. It is a conjugate acid of a viomycin.
137553777	-2.3751295 4.8290234 -2.2030609 -6.369251 1.7085305 -7.353997 -6.056137 3.5746331 -3.2908416 -0.099755496 4.5390935 -7.303832 -0.36272806 -0.8888466 -0.36856738 -3.3339636 1.2385955 0.35153618 -11.8845625 4.255427 -6.306413 -5.454948 -0.75220853 -8.158563 -1.1702148 3.1218023 1.096282 6.725211 -3.0521264 -6.8727326 -1.7117734 -4.815669 4.6963058 7.9071007 1.4223701 5.870161 -0.49829707 5.8038535 1.1465604 4.4974117 -4.680145 -1.3548093 0.37982592 -4.743498 -7.693352 -2.223417 2.548299 -1.5988834 -2.725908 6.005249 5.585946 2.0421264 5.3889265 4.361873 3.789163 1.2299445 -1.4773974 -1.9591923 -3.2062647 -2.144216 -0.15342249 -2.0100958 2.7231512 5.0670714 -3.0183215 2.9284074 3.9342945 2.0830374 0.40594697 3.161398 3.0686326 5.950827 -3.9092665 0.5110808 -4.0133686 -1.3907044 -2.9314504 3.2681775 5.074335 7.662671 -2.990123 -5.752591 -2.4881194 2.1074169 2.5222297 -2.5050821 -0.920651 4.069714 8.6320305 -0.14561762 -1.46858 -1.3988456 0.5642528 4.335235 0.2259964 1.8489164 -0.48602396 -0.8762393 -5.3022356 1.911907 2.5960891 0.16104914 -6.7969155 -4.413858 -0.5170572 0.23513137 -0.98273414 -2.1336203 0.77133805 5.6726604 -4.180215 -3.745597 -5.886936 -0.26162058 3.095051 -2.552185 3.4064445 3.8720934 -0.23534271 6.1822886 4.122653 -3.0351362 -5.590324 -1.6540565 3.9201934 -7.025573 8.328871 7.9429927 -0.5079239 2.3343642 8.14738 -2.2288632 -7.313731 7.1519747 7.4618106 1.7772967 -1.668255 -0.92748404 10.335459 1.5074098 -1.2905159 -1.4974784 1.0320342 4.2989383 9.2965975 -12.207425 -3.5870688 6.119284 -7.4036455 1.018946 5.32216 -1.620145 -6.927373 1.0955322 -0.26653922 1.3091567 9.230584 2.7659655 5.071391 -4.5123825 -7.813513 -0.85159934 -5.2501245 -4.7854004 4.561622 -6.4316263 11.96781 6.1086893 -6.231872 0.1789296 -1.206838 2.7224748 5.2702937 -1.4633335 2.4972365 -4.992117 8.894463 3.3486178 -8.730915 -7.486127 5.980899 -0.61244357 -6.4021196 0.61341906 6.7733555 3.6003184 -6.006375 2.909525 1.412384 4.288771 9.563881 5.3265543 0.44742364 -2.9693954 -5.427733 -0.6592969 3.312492 1.276347 0.8102822 -2.045223 -3.3207276 -6.13915 3.4380615 4.508851 -0.51151437 -2.6532922 0.36682695 1.524052 3.94136 3.0234113 -3.0821943 4.163141 2.8385415 -2.7124214 6.175132 1.3163869 -6.9561744 -0.81386787 2.3912854 0.25375414 3.482201 -1.9848238 -7.8558135 1.2871468 -9.870496 0.8884376 0.90752786 -2.6374295 -3.1190102 1.2873507 1.9565573 5.2625403 -4.0504107 -3.2474828 -0.17400989 3.3253446 5.9341617 0.50779366 -2.201042 1.9879645 2.2237713 -2.2430887 -0.97381413 0.9265481 -0.37623638 -3.8688202 3.910449 0.0274425 -4.931749 2.7330399 5.6775784 3.1590824 1.2871048 0.9268379 -4.4769335 -0.86496675 6.9867115 -3.75415 0.58981156 -5.8037224 1.0820268 -5.191245 -1.8868704 1.9285204 -0.75053465 -0.85769045 -0.15769157 1.6153816 4.0452805 -1.2986989 -1.7186643 -1.8358802 4.2667894 6.546692 9.05691 -1.2806759 -0.8386557 1.7439516 -1.9745435 -1.4148282 -7.8485456 -3.5832286 -1.7876186 1.6385974 5.133633 0.37444496 3.0639334 -1.2115468 4.805867 -2.1483123 7.0744257 1.2209414 4.662786 -4.0264897 3.308139 -4.060412 3.0387042 2.3600295 3.766132 4.3921623	N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. It is a N(2)-acyl-L-glutamine, a dichlorobenzene and an aromatic ether. It derives from a 2,4-DB. It is a conjugate acid of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-).
4078	1.7613584 7.154889 -3.4179015 -0.9642602 2.441668 -3.664474 -10.081289 2.5187285 -7.3710785 4.843551 6.1327353 -9.00258 -0.6099472 11.357098 2.5214472 -1.1670594 6.000343 2.9254029 -5.9481997 4.8724074 -5.211376 2.0855758 -4.3638606 -6.595603 -0.9882897 2.2124188 -1.2882767 9.631322 -3.8728333 -6.516403 -1.3625145 -0.28861254 1.4148982 5.0912976 1.9523202 0.064316854 1.1537629 3.6160116 -2.660094 -0.8191569 -3.5282922 -0.4080351 6.671193 -0.5841312 -3.5990474 -0.7673348 7.917997 -5.1572394 0.060073234 -1.5692427 5.1461325 -0.6372858 4.1445303 -0.061566204 -4.72273 0.7944442 -2.6662734 -2.7896585 -6.2333694 -2.858026 2.1321425 -1.2636377 -1.8045983 4.7230988 -0.4488601 0.67267424 -3.3002212 0.5629779 -1.5361093 0.78011966 0.82690203 2.2635295 -1.3648527 -1.451919 -0.7619517 -4.512181 -2.8127432 8.451948 9.0760145 7.156937 3.251251 -3.5464146 0.31081444 6.451248 -0.4344677 -1.8789862 3.1976516 -2.0724847 11.455939 -4.8270783 -1.7928602 -4.920305 -0.69631565 1.2011077 -3.022997 5.5166283 -2.9992962 -0.7517203 -5.772277 3.7038455 -1.9760717 -6.463564 -6.0221577 1.5831181 1.9280952 3.5238636 0.7470225 -4.88858 -0.3914035 7.4986634 -3.1214428 -1.8126209 -5.1168504 -4.6092114 6.9157214 -4.196673 2.3069465 1.7986171 1.5325536 8.135544 1.8853989 -1.936291 -5.1316376 0.52049685 8.690128 -10.075899 9.418893 5.286395 2.4398212 6.250396 5.881482 -3.1877322 -9.903465 4.613142 7.480622 2.3790402 1.0055728 -2.6856852 1.0482414 5.087812 -4.527342 1.9938108 5.360836 4.4366097 10.738111 -2.8750854 -4.8991714 7.049461 -6.192402 2.8017979 6.8031898 -6.4616246 -8.595864 0.38850576 -3.4880712 -2.9211214 0.8315507 2.106824 4.6947885 -6.0333247 -1.2006559 -0.23234902 -11.601378 -3.8668125 1.7836158 -4.343794 10.477344 6.2341175 -1.0496633 -3.12247 -2.264531 -0.6386863 7.6829834 -0.5430157 4.1848564 -3.9445143 2.8420975 2.8436248 -8.084894 1.124652 8.0584135 2.5106318 -4.3106594 -4.6406775 6.042471 -1.1753317 -6.221725 4.418762 -2.2276018 1.804978 12.464569 0.09748335 1.6018131 -2.8585541 -5.721559 -0.007305935 -0.13284023 -0.13426343 1.0693691 2.0775988 5.867884 -8.945872 1.6064091 0.29479116 2.7863808 2.5565202 0.2594453 -4.512969 3.5377648 3.889207 -0.29194692 6.5258784 2.9542205 3.5546453 6.246563 2.4061143 -1.0952415 -0.6187788 -4.8976398 -3.1488032 6.979632 -10.593569 -6.3188825 -7.7109737 -8.495132 -2.419526 3.4350696 -6.746244 0.9330878 -0.9283362 1.3366251 7.3458962 3.7501302 -2.2388003 -0.8322839 1.8691168 -2.0568988 1.633319 0.521033 -1.813857 0.6306521 -10.000654 -6.4775205 0.42913175 -4.73687 -0.61456454 6.418207 1.7942568 -6.043427 3.868856 4.9722853 10.537497 6.7563334 0.1502488 -5.5699186 1.6034437 5.790725 -5.420256 -2.3773062 -10.415853 -0.43367338 -2.473152 -7.9790554 2.126952 -6.868925 -1.6934911 -1.6573479 0.24262321 4.793552 6.308212 0.11891231 -3.6202643 0.43160328 10.160885 11.177468 -5.826428 -0.040376052 3.7391922 -3.6693754 -5.547177 -10.843137 -6.6642504 -7.8553963 4.4318213 4.557856 -3.5374384 3.1026075 -1.6987525 5.2005877 1.1494775 2.786844 1.5226512 8.941194 -3.3292694 3.327831 -5.2395463 1.3080698 2.9968548 1.1931245 3.3796275	Mesoridazine is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.
4534	-2.6145287 1.9537247 -0.9607964 -5.550401 0.13986622 -7.9620953 -4.0508466 1.1295636 -3.8381548 1.6900054 7.8503656 -9.625359 2.9950092 9.7195425 6.0140023 0.45328286 2.9259467 0.25489938 -10.474821 4.484354 -6.599636 -5.1402154 -0.01206699 -7.2664623 1.3346667 0.3312738 0.5262624 9.504669 -3.4045162 -1.498021 -0.030729577 -3.3873987 1.5198318 3.4610627 1.076197 3.2374496 0.5338783 1.6172028 0.2205447 0.10444063 -2.0360734 -0.9481327 -0.19835399 -6.7384453 -1.3619759 -3.9475422 7.340511 -2.455166 1.2308868 9.6684 5.6664186 1.8182912 1.446574 4.148958 -1.1365136 1.194525 -4.683499 -2.415984 -2.7266016 -1.9193914 -4.73852 -4.3678865 -0.09007383 3.726234 -0.28217685 -1.0214548 2.2140617 1.317044 -1.5199083 3.4628513 1.7037127 1.5529369 -2.0561225 0.52349865 -2.3904798 -3.749976 -5.023763 7.6759944 5.874787 6.7560287 0.87300885 -1.8813797 -0.4323913 0.44651267 1.5330257 -1.7066262 1.7339406 -1.8493552 10.499875 -3.5990958 -0.64636326 -5.614956 -1.0531883 -0.8539148 1.6256572 3.417972 0.29933137 3.0799363 -7.7633066 0.5966882 2.078167 -4.706159 -6.913174 -2.9209223 4.9489317 0.32399258 -1.3534449 -2.3745093 1.5683541 -0.21914124 -4.4001374 -5.1450334 -5.3125687 -0.44022655 5.426015 -3.7521389 3.5331645 -0.009646162 1.9664532 6.3000402 2.8661802 1.2852341 -5.984943 -0.094666466 7.570862 -6.884467 4.4327245 8.136193 -2.1941233 0.34762534 5.83384 0.4032764 -8.141523 -0.9114212 7.345338 4.1515484 -3.20726 -2.9799657 6.665101 2.8428261 -4.6744227 -1.5793089 -1.1399009 4.872704 9.503131 -9.897693 -0.84630656 -0.10089036 -6.5877123 1.8071082 6.5582476 -4.134333 -13.986234 3.1168518 -3.5071607 1.6938449 5.019376 3.1364245 0.15801466 -6.1817064 -2.9572325 0.9381823 -0.6960446 -6.263696 6.945024 -2.564845 11.3208475 3.5729642 -1.814352 -3.6646202 -2.0363214 4.1341734 4.6425166 -0.5906044 0.02155253 -3.339743 5.9411626 1.9973559 -8.054801 -2.0436196 6.7717457 -2.1647062 -8.153558 -1.321315 6.0128236 -1.0770277 -5.6405864 4.123943 -0.49644873 4.8433523 6.335745 1.2310538 0.3922521 -2.7955718 -5.436383 -0.1978123 3.0697658 -0.21207441 -0.42054018 -2.6432185 1.1748471 -7.7869754 2.7187757 2.592502 -1.4792706 -1.9017897 -0.1663545 -1.2432791 5.698554 2.008173 -0.47628146 4.5725822 0.62519693 0.05822447 2.1696177 1.4284022 -4.669988 4.1584063 0.7795429 -3.9720957 1.6896138 -7.8604746 -5.0420933 -0.17099565 -9.135558 -0.13431238 5.5916953 -1.3138214 -1.679918 -2.5668933 4.4115233 8.598183 0.5548701 -3.9560714 -1.1598037 0.50478864 -1.263395 0.6449655 0.2234725 -1.5953187 -0.29975772 -2.839041 -1.2603999 -0.64624596 2.6933966 -2.2733853 0.25711754 -1.8738534 -3.1906197 2.3385134 1.6484984 7.0762534 1.1242383 2.2372727 -4.0890794 -1.1727735 2.1313436 -4.9502845 0.2736033 -3.1295295 0.50050956 -4.4736037 -5.2113867 3.4349399 -6.044631 1.4589491 0.99560976 1.2558626 2.147474 3.3953593 2.4308732 -3.3622484 -1.9534405 8.188668 9.365951 -3.8082736 4.592254 5.856856 1.7195649 -0.87872136 -7.899498 -5.4521103 -5.429815 7.0605197 8.265289 -3.5952153 2.7049143 0.712474 6.669098 0.9826476 2.8682632 1.5678173 5.8176184 -3.9130023 -0.25095618 -5.199526 2.1768394 -2.580504 1.4081941 2.9131129	Nordihydroguaiaretic acid is a tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has a role as an antioxidant and a plant metabolite. It is a member of catechols, a tetrol and a lignan.
9638	-2.4955919 3.0338402 -3.1206012 3.958452 2.5390935 -0.49497008 -9.772808 -5.0328255 -3.0285559 6.8876796 7.188382 0.4635982 -5.607675 10.237762 -7.4202623 4.31348 11.920187 -6.9719763 -9.498981 6.300446 -16.330498 1.1554002 6.7662 -3.4899693 -8.971905 -1.2525129 3.5259762 2.6472628 8.564878 2.1576662 -7.2194552 7.647204 4.8338356 8.782431 -2.8657625 0.50965154 17.145079 0.021638125 -4.3423643 -2.0035794 -4.9603586 -3.7863634 -1.3575487 -2.584042 -9.25209 -3.8560853 4.716561 -5.4697776 2.0269663 -3.651013 4.4494486 10.938768 6.6692176 -4.610449 -0.99968386 9.107969 4.603933 -7.502796 -3.7704973 -5.147851 10.163295 0.5540055 3.1665092 -0.9936828 1.6709228 0.86047804 6.2244554 1.375246 7.341162 1.8948829 -5.5675583 6.506968 0.78457934 2.085156 -4.0988073 -5.480956 4.2523966 0.33625638 10.918415 -7.832841 11.380886 -1.0547972 -2.122716 -1.5372863 7.0065136 -6.9609914 4.060107 3.491933 10.366659 3.1790037 -11.37634 -14.255917 5.2534437 -0.1837301 -2.5001159 2.5544071 8.188247 -1.7513356 -2.3517442 7.000143 7.646359 0.1703569 6.837592 -1.5904375 -7.640584 8.477794 -1.0695329 11.327126 2.0257006 6.319055 -8.104204 0.73334086 3.2160597 -3.705543 -9.208162 -5.3252854 -13.253949 0.8866842 0.7900759 -1.6960317 8.554591 -8.235589 -6.8486395 -4.599561 -4.5168753 -4.82149 9.661255 8.587812 0.47588462 8.777724 4.269741 -7.110635 -12.957716 7.8538737 6.9205275 7.2179346 1.3149556 -4.607293 0.0027997196 -0.9760821 -0.2705297 5.8278646 8.175249 13.089754 8.49981 -15.798015 -6.4799743 7.552549 -5.812122 3.5339985 -3.9471228 -10.783213 1.4076557 10.55289 -2.856895 -4.8754888 5.339124 9.437398 -0.08831824 -0.043651514 3.4310107 -1.011772 -1.9848851 1.0584033 -10.227118 -2.5106897 10.484453 -4.701968 -3.2135088 -3.9076042 -4.0872545 0.2469415 11.7270355 0.74936116 12.91292 -11.401343 12.684358 0.7998866 -1.1170754 6.270359 12.160872 4.812379 0.2205143 -4.1889696 11.159066 2.0446284 -10.054377 1.1318631 9.018599 5.5187674 15.743335 6.368372 1.3105593 -14.344964 2.0538228 -0.96060985 3.8984575 -3.1425214 -5.6471753 10.254356 3.8586884 5.9648585 1.0199605 1.5137517 -1.8597128 2.9969764 -7.698439 -5.997537 5.403073 2.7790124 -4.2462907 3.818064 0.3597474 7.102562 9.572192 5.9643116 -5.612162 5.387033 -11.952616 -1.3250068 6.808697 -5.0943365 -4.967111 -9.798306 -4.8427424 -5.124719 -1.9800622 2.597924 4.729415 0.42454338 7.8592896 16.947609 3.7376938 -2.9887714 1.1832306 6.839912 -4.5660152 6.921186 2.6381366 -4.488548 1.5129727 2.884657 -1.6244934 12.894774 0.771322 0.89950794 7.5718145 5.9263673 -10.399295 -1.881392 2.147831 11.564321 12.28534 0.089401364 -11.685169 3.2674952 2.2751882 -8.296624 1.9372857 -1.2084374 -4.1817527 4.9849553 -2.1422527 -0.6735633 -4.397482 -7.098054 4.032223 -2.1128454 2.3701844 -0.79298496 4.210459 0.45769775 8.694415 1.2341291 17.959116 -4.1819863 0.08916475 -0.30971473 -3.0134482 -4.6646233 -11.361332 4.243418 -13.359278 3.9342515 4.2120895 -0.028600937 -7.802739 -12.63264 -3.8071985 7.18943 8.051438 6.0965753 7.538144 -2.8720613 4.10098 -11.802256 -0.7495437 15.913874 5.0127683 3.7833416	Perflubutane is a fluorocarbon that is butane in which all of the hydrogens have been replaced by fluorines. Microbubbles of preflubutane are used in the ultrasound contrast agent BR14. It has a role as an ultrasound contrast agent. It is a gas molecular entity, a fluorocarbon and a fluoroalkane.
378	1.1901835 7.5518575 -0.00239661 -1.5508128 1.9939258 -7.6323442 -2.8032227 4.071101 -0.54862994 2.4289167 6.395517 -4.6386776 0.44813383 3.8422577 1.3350867 -0.9307088 -0.7338288 0.35118312 -6.8309875 5.035754 -5.4019437 -4.200436 -2.7336326 -3.921494 -3.493122 -0.45591208 -0.9581495 3.8469954 -2.2486742 -2.2794418 -2.014818 -0.24033153 2.3761694 1.4427416 1.3926963 3.5614293 0.9983254 3.802592 0.12485116 0.42556053 -2.976427 1.2455804 -0.6573353 -1.804592 -2.4855275 0.16572906 5.5556664 -2.5400026 -2.3683918 -0.1609002 6.6468143 -0.79619426 2.3175364 2.7413092 1.8948087 -2.1627288 -0.75716317 -2.3555079 -5.2523174 -0.7067359 0.59503925 -0.48032844 1.0324498 1.7195929 0.22089647 2.7585447 0.6271617 0.55813015 0.741348 1.4024796 0.23083267 0.263085 -1.530239 3.1579986 -0.8351209 -1.8942299 -3.6244397 3.471634 4.450899 1.3866506 0.87162197 -4.763579 -1.223749 -1.3443401 -0.8124365 -2.6182065 1.7473531 0.5341859 4.2695374 0.061991904 -0.94748664 -2.9556446 0.68871623 0.73126674 -0.8833764 0.7504344 4.506773 -2.834651 -1.4894965 0.26488233 -0.0028278865 1.5511518 -3.83174 -1.8683239 -1.0270624 -0.7018042 0.7810336 -3.884241 3.5473595 2.5063806 -5.3750467 -3.103485 -1.5533465 -0.002266571 3.20018 -1.7121041 -1.1104937 -0.87367904 1.0829318 2.6163888 3.0413394 -0.19317234 -7.32176 -3.3298872 4.8877993 -3.3024738 4.692947 4.9728675 -0.804737 1.8378958 1.0562223 -0.84064406 -4.498098 2.6780603 3.4276173 2.185313 2.4522192 -4.7896433 3.6847315 2.4010186 1.6413064 0.43144694 -0.61591417 3.36567 8.305071 -3.8986108 -0.27941117 5.9556684 -3.2065408 1.6984721 6.3395715 -2.0185106 -6.688673 -1.626281 -0.032918595 2.2576952 4.205794 2.2998228 2.0262618 -2.26036 -2.2212675 0.53592485 -5.377004 -0.37323526 2.7737849 -2.9850726 7.7434044 2.8892875 -4.942781 -3.6846294 3.0055518 2.103909 4.677665 -3.2737098 2.799351 -2.186271 7.616684 1.0436282 -1.7859367 1.437495 1.9536651 -0.1962969 -4.4633923 -1.7380986 2.1546822 1.456649 -2.8852608 0.59434724 -0.56775796 -1.2497872 4.679433 2.2080758 0.49201006 -2.7894578 -5.6774426 0.23702234 2.8967433 -0.59285116 -2.9619925 -1.068636 -3.8916357 -5.716181 4.014788 2.7038715 2.262589 1.1024846 0.2644207 -0.27070442 4.653741 5.127949 -1.7769085 3.5568948 -0.56248194 2.205329 1.6759518 -0.19549519 -1.8607668 2.2840307 1.8677902 -1.6091052 -0.40636706 -4.6128626 -3.590042 -0.8855737 -2.3499818 -2.0144947 5.6852956 -2.3795886 0.82304776 -3.3612773 0.6041404 6.563466 0.70858866 0.19701678 -1.6015062 -0.43576634 -1.6676736 0.15062559 0.6414192 -0.17559162 1.5554706 -2.6688297 -1.596875 0.06307101 2.0715153 -1.9365251 2.0014176 -0.468998 -2.0347543 1.9011244 -0.283203 4.032837 3.967623 -1.817569 -3.9505334 -0.8290846 1.713311 -5.322086 0.24149701 -3.3511512 0.10024387 -1.9819295 -1.1515536 1.6696203 -1.8665802 -2.001584 -0.12709752 0.59855914 1.0515747 1.4059868 1.847299 1.3506982 3.5429726 2.226929 8.394959 -0.74753034 3.1678355 -1.1041132 1.5791248 0.026549757 -2.6332564 -5.8779745 -4.8220115 2.7199428 2.6758974 -3.2310941 3.0620065 -1.5590694 1.7855499 -0.68704504 3.3633711 0.43639827 3.441464 -2.9593725 3.439652 -0.9172849 -1.1698595 0.8472319 2.6361132 3.0160508	4-nitrophenyl phosphate is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 4-nitrophenol. It has a role as a mouse metabolite. It derives from a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl phosphate(2-).
10372299	10.12702 12.786363 -1.0007948 -9.627079 -7.089785 -11.251032 -13.305267 -0.5275834 -9.625809 16.892107 19.623978 -13.454118 4.0813246 12.804934 4.1233864 -2.1683154 13.477951 2.7603533 -18.695063 8.845979 -9.247955 -8.18787 -8.357366 -10.3002615 -15.669049 7.5640006 3.027095 28.991793 -6.5385137 -11.720556 2.3151205 -3.7144651 -8.389013 9.714858 26.282442 7.303994 -2.8713586 13.184728 -7.7361975 6.631694 -1.609522 -8.373899 9.055517 -2.1042948 -10.651972 -2.3508394 4.016054 0.096843585 -4.54458 11.163804 14.945602 1.7190957 13.82255 3.9208724 5.4957566 -0.54966885 0.31657204 6.988931 -1.6621995 -4.7023735 5.659183 -18.900661 -3.9337265 24.509487 -0.7563904 -0.051224343 5.286451 3.6682143 8.209044 -14.792366 -1.0865363 1.3929151 -10.263886 0.14524779 2.978228 -1.7649124 -6.4025187 19.116436 8.80141 8.192407 -7.3540673 1.8919863 2.5415394 19.93025 6.03554 -8.906148 3.3528113 -5.430103 25.806 -15.575738 5.648871 0.95594496 6.217766 -1.3084155 -5.3964796 5.3411293 -3.4579508 3.1911395 -2.4274569 3.8363786 4.314414 -8.165308 -13.754674 0.17932141 -4.45509 10.803356 -9.424128 -7.7600527 -1.6187124 16.14321 -13.991384 2.2124028 -8.681744 -5.061768 3.4953575 -2.1641297 -9.186035 8.884941 12.648369 17.2847 18.929428 4.05391 2.0949035 -0.3833153 17.48243 -32.406116 20.700918 19.87663 -10.431604 19.603977 17.835245 -8.201949 -14.166237 4.6348186 15.282179 -2.8737528 8.781633 4.92908 19.832935 11.247498 -10.407434 1.2007314 3.6329496 9.45093 9.074354 -22.906086 -8.951543 14.803177 -13.717824 -0.7343215 -5.819038 -6.522117 -17.108599 5.6288085 2.6160214 -1.8165908 3.4924774 14.079139 21.263947 -6.490708 -17.941216 8.386459 -7.9820137 -10.8632345 -1.5709664 -0.39734486 8.592789 13.010576 -8.066891 3.481993 -1.2716737 12.239485 -1.1313925 7.602577 -2.837556 -1.7043018 11.381996 12.836598 -11.998264 -5.5269184 -1.0044423 11.360991 -9.994203 -0.8148631 14.114189 2.8973672 -5.789064 -0.8510306 8.161096 12.988392 8.205592 18.934422 6.1428695 -8.595553 6.2446647 6.529642 13.414275 6.015275 9.210785 7.920503 4.419373 2.015208 9.944779 7.580935 9.200376 0.75771624 4.5158396 -6.058721 4.8998413 2.9609919 -4.463699 -1.1346297 1.3549327 -16.533834 4.3475075 -0.18483898 3.7315376 -11.860307 4.7011447 -4.187235 0.6632535 4.545879 -11.444039 3.6987107 -17.36138 -0.98532933 -13.290548 -0.48908252 -6.2585835 13.524655 6.447557 0.8131857 3.931055 -9.150863 7.877628 4.0464544 15.643748 -2.4511566 -8.446073 -14.618303 -10.110955 -1.8347377 0.33701015 -0.6779257 -5.7979093 5.952915 -3.850086 5.3845 -7.3654084 7.699929 12.192744 3.5064266 -3.3221548 4.2437935 4.7359605 1.1939975 15.92388 -5.7690587 -8.598688 -2.1963372 -0.4908442 -1.6459365 -10.02935 -4.4112344 -2.0240753 -0.7215915 8.582543 -7.1056986 14.426743 -3.6474586 -7.548304 -6.110852 -5.798383 9.434885 5.856286 10.417124 -1.1507704 0.8176719 8.282219 -13.13756 -18.47308 4.404427 -4.3413205 5.2717357 9.717025 1.7615508 -10.0189495 -8.042041 16.5705 12.5724745 7.6842613 2.3076172 17.90673 -3.1749742 0.13857199 -13.131113 3.1006165 -1.9545319 0.5989426 6.116384	Cholesteryl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-5,8,11,14,17-icosapentaenoic acid. It has a role as a mouse metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
6602304	-3.0983949 7.83432 1.2103931 -4.147419 0.98933786 -22.427711 -5.380039 1.3408681 7.4953895 3.6574929 7.433185 -12.160061 -5.7603254 19.119757 13.037458 1.1511855 10.246555 -5.1899614 -29.819418 13.419448 -7.644305 -16.839045 -5.0542393 -10.730382 -4.283352 1.7404352 0.1149301 13.558947 -0.9393354 -3.9069014 2.3352313 -1.4507358 7.7891436 9.656249 12.268469 2.725367 -3.0634727 8.496163 1.34635 -3.5849383 -11.867768 3.1537964 -1.5324805 -6.2179546 2.5075812 -1.804477 9.027611 -0.30663335 1.2092372 23.78168 11.091816 -2.2814777 9.473791 4.378508 7.906475 4.1967525 -10.843687 4.228857 -5.254201 -2.022397 -1.536146 -9.503383 -2.854166 6.213758 -3.7458348 -4.002868 3.713439 4.795831 -3.3079395 -1.9416938 5.1133246 2.093707 -6.0265255 4.6976085 -2.1102023 -9.518477 -19.014866 20.47899 9.460594 8.348383 -3.830842 -10.209109 -3.189437 0.9856244 4.4274516 -3.3823237 5.4382753 -2.2334905 16.629013 -7.6881075 -0.92277384 -10.116893 -1.5106716 0.25000018 1.2406927 -1.8214784 7.1838207 2.526768 -6.5368853 -1.9248779 8.284289 -9.3372965 -18.109016 -3.6745882 14.747274 4.5288486 -2.250528 -2.6384466 4.6672864 -0.4202513 -10.427976 2.2692916 1.4155468 -1.8367103 21.285366 -12.711828 -2.189975 2.1884766 11.094344 12.927088 11.902904 2.3154144 -14.721048 -5.9473624 13.241873 -21.33625 13.686231 13.175404 -15.75393 5.7997913 -0.11842814 3.898141 -17.19001 7.634308 26.810884 11.127098 2.19492 -9.08237 14.142575 17.397564 -9.58911 -1.7775886 0.7595418 7.2973337 25.806183 -12.387775 -7.0119877 10.607872 -15.236844 3.2026114 16.454674 -0.39104375 -20.822903 5.019328 -4.811009 9.713923 19.98832 7.6408324 11.15632 -12.072851 -14.78439 0.9033833 -6.1100135 -3.7093875 13.032002 -4.536942 30.867039 8.744297 -7.3669267 -6.431102 5.0520844 10.289955 13.300324 -5.4783316 0.6299159 0.74283326 12.640887 7.977251 -7.2134547 3.8355427 -4.003623 -1.6503733 -18.181389 -3.9097881 5.760412 -4.709008 -1.6786907 -3.9309437 0.7725497 1.2966508 9.907443 2.450162 3.0290475 5.8139896 -8.243637 5.1785746 5.6969414 -2.0750284 -0.58259594 -1.9786047 4.5192533 -9.526225 7.4823585 10.792386 3.0267942 -1.6675107 -4.5919085 -1.1504223 5.000829 8.002832 -0.17622009 5.164862 -6.4563756 -3.0500169 0.48070955 6.6577168 -1.515497 4.9416146 1.9979326 -9.713489 1.4225146 -10.943107 -5.928134 4.607819 -7.9094305 -8.958261 1.0216435 -1.341136 5.234746 -4.1514072 5.526955 10.890573 6.0441976 0.25797164 -7.0472703 -0.2213678 4.4797196 2.5217226 -9.29233 -7.1282425 -1.7746227 -8.834289 -6.1243176 0.19312993 9.486458 0.44819683 3.1494708 -5.408488 -3.7863564 0.43569943 2.4072993 9.227559 -1.5537808 6.6990843 0.5497941 5.711158 2.8802464 -17.647507 -3.0168655 -3.0177324 -6.436994 -9.407681 -3.0175028 4.2569237 -7.686622 -3.2181504 4.124255 3.65157 6.5606103 5.5868864 4.8621826 -2.8930595 -1.4788024 13.109929 20.713587 7.706267 4.5171585 1.1233468 7.266148 4.3449216 -7.116752 -10.811023 -3.3785675 6.8215837 12.913223 -12.819191 -0.45472363 -5.0372877 15.698922 4.3218656 1.980098 -3.3722079 19.663845 -2.7549934 5.7641854 -14.648435 2.5061884 -7.8095136 8.430924 5.611726	Cyanidin 3-O-beta-D-sambubioside is an anthocyanidin 3-O-beta-D-sambubioside having cyanidin as the anthocyanidin component. It has a role as a metabolite. It derives from a cyanidin cation.
643732	2.2400715 4.816573 -2.1008332 -3.3218532 -5.6321387 -3.6725745 -4.2095847 0.03423758 -1.6992562 5.675494 10.324326 -5.6360273 3.0975552 7.190919 3.5623832 -3.0750446 7.895956 -1.263222 -9.5990715 2.604523 0.018068537 -8.469772 -3.1914423 -2.088349 -4.832476 -0.15525326 1.6489104 10.472845 -2.0509765 -6.8862395 -1.5304867 -0.7162552 -0.36968905 4.853619 6.4810553 4.5891767 0.014228918 3.4580526 -0.27483654 1.5689456 -0.72246903 2.242872 4.627128 -5.563627 -1.4082361 1.3688554 0.3775121 -2.5722208 -1.4470412 0.2843701 6.048613 -2.6590633 0.97291183 3.0779357 0.5023931 4.8078947 -1.998214 2.4119487 -0.56223965 -1.9767784 4.609664 -1.7593504 -2.6131504 6.8098536 -3.7637582 0.09011561 3.279222 5.281417 0.820608 -3.5331004 1.7835102 1.2919663 -7.7920837 -0.8151916 0.7516599 -1.832558 -3.4502163 6.161617 4.6933002 5.0189505 -2.1178584 -1.8348787 -0.9990555 6.9413342 0.69239235 -3.5951927 -2.7769144 -3.4468386 6.9258914 -3.2705958 0.25487694 -0.19245616 1.3877313 1.9018235 -2.8657176 3.7972403 1.5401871 0.819901 -4.3864245 -0.42331326 2.0334854 -7.6784186 -5.249159 -1.4960413 1.8768178 2.5466192 -1.8211435 -4.8049088 -0.1049937 3.9146705 -4.5509562 2.1290765 -3.8897088 -4.982582 3.7538674 -2.219682 -2.3201354 1.0397 2.0191457 6.4094887 2.251175 0.12965775 1.5052445 -0.8414444 4.7303405 -7.8641214 5.903421 3.058394 -1.9812617 4.954711 0.7932817 -0.33492005 -6.867661 0.13695198 6.133575 2.3159094 1.1072717 0.7328972 9.027211 7.406398 -1.0255061 0.16887422 -2.470275 2.6747808 2.5027492 -9.619952 -6.3564157 2.5600677 -1.8080139 -3.0744376 -3.6305082 -2.0256975 -7.593239 2.7405765 3.1239998 -1.6382457 1.0476048 3.4593613 4.3162193 -4.782995 -2.9810781 3.955535 -0.8900886 -2.8488405 -0.81869483 0.50657594 5.432602 5.2614193 -5.666613 -2.3193328 0.3665254 6.527591 0.33439642 1.6098123 -2.2111738 -1.9545248 3.6210313 3.7188935 -1.6354005 0.89155334 -0.37042573 -0.62829983 -9.143213 -1.192326 1.4186771 0.42453688 -9.754342 4.0273027 -0.999275 -0.035791896 5.7446923 4.454566 3.3896093 -3.9062166 3.4940214 1.1207311 8.45201 -2.817329 1.8541582 1.4112363 0.42846826 0.3937509 0.7897564 4.33647 -0.5804999 0.50759 4.651777 -2.9736757 4.921673 1.2979904 -0.4348222 3.7332664 1.762153 -4.3103747 5.6809072 -2.2047698 -0.5540173 -1.5226326 1.1956319 2.1508286 1.9964112 0.6009013 -4.0825396 0.59599274 -2.8598313 0.07742721 1.4904944 1.5605266 1.3120387 1.1891167 1.3893628 4.083375 0.47604185 -4.858866 0.75190246 -0.5171894 -1.1523004 -3.1448777 -3.790664 -7.349812 -2.2565799 1.4309498 -3.607632 0.8225144 -3.397128 -2.1388335 -0.68800527 2.3363965 -3.57714 -0.92626214 2.555999 0.8563348 -1.782544 0.8170882 -0.79380804 -0.14875928 4.2453985 1.002783 1.7460276 -2.6439831 -2.856593 -3.5821264 -4.9242477 0.9950957 -3.635913 0.85751295 5.052489 0.41973123 1.5481849 -3.182268 0.18097468 -1.2309641 0.14817718 7.1168113 -0.2773117 0.59819585 -0.37476796 5.5626726 0.19046956 -3.019409 -9.526613 2.3199835 -1.0851011 1.9646306 0.34478456 -0.612878 -3.5201795 2.330648 4.2596407 3.7815282 3.6266332 -0.114069454 5.099592 1.9340963 -2.758136 -5.2101073 2.3868046 0.40831923 2.5370677 3.9385335	(-)-abscisic acid is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has a role as a plant hormone. It is an enantiomer of a (+)-abscisic acid.
139600851	3.7761703 14.228234 6.592768 -18.789194 7.753695 -21.240173 -8.977871 14.652644 -10.358922 8.888971 13.12785 -22.750694 -1.8523858 -2.9045818 -1.0496798 -11.024244 -3.442058 9.345427 -32.087982 3.6605332 -18.67521 -15.103429 -4.1373434 -35.578613 -9.163109 20.30826 2.2518237 21.44618 -13.8206625 -16.314085 3.1120365 -12.534714 -0.66020274 16.511189 20.721413 15.327585 -13.325626 37.74102 -6.9378986 17.094906 -12.560126 -20.809347 -0.56252944 -5.035306 -24.677303 -2.8547685 -4.4681644 9.63142 -2.4008458 25.450523 21.100943 8.478028 17.637348 12.445893 16.020157 -16.830873 3.2219336 -0.6144737 -1.4837103 -7.345059 -4.130373 -28.553493 4.7566648 31.561037 13.3615465 1.9089267 -1.8758715 -3.1523433 4.336336 -5.7484336 -1.9275336 -1.232309 -13.847132 17.25241 -6.2611823 -1.4567554 -8.658163 18.960634 1.8442932 6.963362 -19.514143 -8.79012 1.5950881 16.152033 6.317451 -3.512523 14.541357 7.918611 34.07969 -14.351722 5.5378084 11.571012 12.1699915 -2.2229393 3.3356004 -3.9255376 4.7816896 0.772939 8.363273 18.375486 15.60534 11.830922 -17.3307 -3.5802026 -13.76227 13.118248 4.140108 4.7264385 9.404171 22.823704 -13.999919 13.015106 -18.633413 -5.303715 12.688645 -9.037961 -3.9211113 11.394536 18.20284 26.950651 29.993229 12.188645 -25.94774 -2.7825394 14.210222 -43.065052 22.383091 29.592802 -0.7934202 15.862314 28.63978 -13.6377 -14.712172 16.969381 25.353985 -3.4580202 10.509703 2.928405 36.034813 2.1877759 -20.861557 3.4239051 3.736956 14.589124 38.558525 -39.469715 -14.611385 31.353329 -25.737606 5.633257 16.974337 -1.5331528 -21.254156 9.445657 -14.652387 12.413419 21.554546 27.8824 41.652237 -5.639765 -29.222748 4.1345587 -18.415796 -19.136446 22.99925 3.4902072 29.11958 23.479427 -13.804068 16.906404 12.2393465 24.36482 1.7924443 -1.8165314 -6.2879496 -4.029225 39.31506 17.392792 -35.52068 -35.247845 1.6292148 4.5403233 -17.35467 3.9938185 19.640244 10.551301 -4.6218886 -1.1626198 13.776505 21.377245 11.462627 29.49623 -8.096659 -0.9020777 -2.7427223 5.398069 1.517267 18.053957 13.400847 3.3811913 -15.956765 -6.1812897 10.924689 14.295717 7.1935854 -20.222784 -0.441182 0.8410411 1.1383305 5.2082434 -8.006643 -2.5270178 9.64453 -22.20029 -1.5952044 3.7490716 -20.58517 -1.7913334 21.709024 -13.748394 -7.937036 8.895386 -13.022049 12.430555 -45.918846 1.293706 -13.287411 0.8208942 -14.524388 19.669144 -1.083736 8.186638 -11.739985 -9.936926 0.41617176 -0.1222389 29.145864 2.6208072 -14.994477 1.4979644 -2.5498667 -11.074963 7.8893642 -7.6712747 13.914084 8.604373 7.217079 -11.239012 -11.584113 18.23257 14.808297 1.7090495 -2.329822 7.9678407 3.9986603 -4.2449827 14.887346 -25.803581 -19.317242 -10.156607 0.73642987 -16.407091 -2.6763625 -9.895557 12.65849 -4.342652 2.9925003 -13.041868 22.019985 -7.233241 -11.607205 -9.375082 2.1176057 7.192092 13.553601 30.258074 -10.171936 -11.850145 19.766386 -6.7110834 -12.483205 -8.373087 -8.223778 -2.9753668 28.08398 5.1471806 2.8735907 -1.9718714 21.977133 14.060508 21.275517 4.5891495 24.078804 -2.7098017 11.327882 -24.48754 11.598408 -2.4378307 13.723593 15.707683	1-O-[4-O-(6-phenylhexyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-(6-phenylhexyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
16401639	7.013959 12.626186 3.9548602 -2.214381 -4.592207 -18.13113 -2.1923459 -2.9161205 10.471125 10.286937 7.2605104 -10.415677 -9.295011 16.385471 5.1671786 -1.5435863 18.632288 -7.547566 -25.092842 14.616188 -7.030016 -18.878468 -17.738918 -2.8679903 -15.373143 3.5716565 1.155079 16.524925 1.176443 -7.626567 4.144833 0.30703855 0.7261849 12.958876 24.285656 -2.8772151 -4.82031 12.508247 -0.9785902 -0.4566742 -16.002716 5.4277434 12.438516 -1.3518519 -4.2583194 -0.79133415 -0.18000522 4.243677 -6.1243215 18.39667 12.346091 -7.1708508 8.766559 2.2441506 12.213849 10.858314 -4.271987 16.582973 -3.8605504 -1.7766111 11.03339 -13.160633 -3.7088957 18.161179 -7.4250817 -2.9916492 4.3672943 6.157066 2.2798142 -10.168379 -3.7910366 4.292854 -12.290428 0.75988495 5.6690397 -8.583192 -11.5282755 20.977316 2.1675909 6.8754606 -10.388819 -8.978778 -5.394881 10.69262 6.652432 -7.011139 9.586632 -2.3011992 16.028193 -5.9371862 4.638053 -1.2648333 -6.8375287 5.3903766 -3.8102427 1.0599906 5.4506497 4.4032702 -6.522819 -4.329576 10.406645 -9.560407 -17.639055 1.3055606 11.817801 9.70258 -6.0547705 -6.505282 -2.1580465 11.615717 -10.932419 10.635899 8.9813385 -2.1559832 19.478195 -13.015263 -4.602104 -0.47724625 14.480245 13.090637 8.439069 7.0144615 -14.589677 -6.09369 12.930943 -23.720015 18.632353 7.949397 -11.294002 12.745803 -2.212593 3.951902 -19.563717 13.642192 26.251802 7.186492 8.954673 0.3582856 21.220123 16.40993 -11.666915 0.04170887 7.2489743 7.9604774 18.127565 -10.278535 -14.231931 18.52747 -12.32946 2.3771863 0.93818164 4.3416047 -12.77358 5.462805 5.864156 5.094075 18.270187 12.991655 20.9045 -6.725232 -17.644056 2.5510266 -11.755636 -2.8547888 -7.0461884 -2.186211 32.54767 6.6953807 -11.397854 -4.2373223 5.0035634 12.980257 7.356454 -4.192013 -5.189976 -0.53134805 8.91182 14.105168 -4.3753324 2.8886085 -13.037908 5.314766 -14.488423 1.4843888 7.101595 -3.2354076 -1.1740775 -6.7534523 4.9260983 -0.03809482 13.622398 9.231116 6.3884506 -1.3329924 1.8157614 8.589748 9.6203375 -1.3889391 4.5225773 4.821716 3.7328432 2.6590538 9.441815 18.411919 8.546966 1.512306 3.5155563 -0.53797567 2.6961234 13.014691 3.1478488 -3.2054586 -12.562783 -10.671722 0.3280022 6.7851105 -1.9639001 -5.630578 6.8466115 -0.4697559 3.7276146 -5.1738677 -3.8868773 6.8551664 -3.738648 -16.667414 -11.652482 3.3953893 4.7100096 10.611462 -1.4259477 1.1824895 6.972996 -0.8842752 -0.19597557 5.0238504 12.059826 -0.314215 -14.070427 -15.254552 -6.945065 -3.8817978 -7.315516 0.15301408 0.088315055 -1.1854395 -0.51318306 -0.23494333 -5.6457405 -5.416185 5.4432898 4.9922595 -7.6598415 6.045238 7.8564177 15.945738 4.899229 -17.439753 -3.3182435 1.3312527 -15.220367 -3.757782 -2.4500809 -1.1542399 -3.9406438 -9.223015 8.8752775 2.10075 12.8721 -3.828199 -0.38202685 1.6724695 -3.31084 10.726225 17.49885 11.131202 -3.8732605 -3.2397237 1.4494836 -1.3265517 -9.623301 -7.190631 -1.4666175 -0.75933325 6.478735 -12.735458 -15.658009 -4.5875564 17.995937 5.6609826 7.525903 -7.244683 25.880907 4.5056453 0.19807942 -21.86938 -0.4461699 -8.650907 8.949795 10.412807	Steviolbioside is a beta-D-glucoside that is steviolmonoside in which the hydroxy group at position 2 of the glucoside moiety has been converted into its beta-D-glucoside. It has a role as a sweetening agent, a plant metabolite and an antitubercular agent. It is a beta-D-glucoside, an ent-kaurane diterpenoid, a monocarboxylic acid, a bridged compound, a diterpene glycoside and a tetracyclic diterpenoid. It derives from a steviolmonoside. It is a conjugate acid of a steviolbioside(1-).
91850509	-14.626062 36.07936 18.169592 -8.68924 -5.4831414 -92.84044 9.374522 -2.1087632 50.09025 21.896345 5.2299395 -22.76948 -40.965183 21.399658 20.562408 -9.565761 26.227926 -39.720055 -107.60069 55.253094 -28.99059 -77.33574 -55.050205 -26.762522 -36.86489 11.733638 19.46195 33.098312 5.3847723 -33.502747 14.2603035 -18.146465 9.881132 44.56275 74.45795 6.7209067 -25.339357 50.618313 7.4716682 2.84067 -50.07607 24.542377 -1.7262125 1.9958906 -17.913559 -0.8557361 -5.2099924 36.38005 -13.389101 95.17577 39.662487 -14.051468 47.03595 14.810037 67.43176 3.6280894 -12.718054 53.81468 -17.055414 -13.871116 27.09179 -36.816887 10.169029 35.61382 -33.30373 -0.93716276 29.880785 16.04003 -0.58863014 -31.218582 3.5869043 22.712961 -55.739723 16.125038 -2.3739777 -27.577948 -78.04674 50.21228 1.4748833 15.722343 -50.192673 -36.855762 -24.96781 17.097494 31.301102 -18.770996 40.14357 15.838131 44.248135 -11.143567 -4.8293886 -1.4862301 -2.0200224 23.555511 -10.517666 -10.484943 40.90034 9.641124 -7.2367215 -18.791487 48.92369 -5.91698 -66.282425 -9.702851 38.904274 13.980793 -15.327814 7.500719 5.74153 31.494091 -35.280575 22.793737 10.310318 -7.6960154 70.03966 -44.280838 -21.984743 29.515594 48.5631 39.010487 37.51456 18.423925 -53.636044 -17.277954 37.958366 -86.490456 75.38357 46.216366 -55.24373 39.68414 1.722342 27.596449 -70.02624 80.200584 100.30865 14.387712 17.724888 -14.660705 86.88458 62.689003 -36.877514 -4.2536716 14.28485 26.857508 102.17022 -49.595753 -34.938835 78.05019 -54.71201 8.140869 30.781515 23.885237 -51.180965 20.977596 8.611734 24.443514 88.02887 51.699722 93.76191 -21.77674 -87.966286 -1.6601189 -45.219124 -4.247976 24.041557 -14.913652 128.51874 35.08596 -57.442005 3.09986 35.565308 51.64271 43.042953 -12.413279 -18.482689 1.9609545 76.33194 70.67982 -20.071203 -14.907683 -46.405518 5.9664655 -49.731266 9.974896 8.708065 -10.291991 8.420237 -30.977295 22.501562 -0.67875683 36.59593 27.614756 15.967399 24.792496 6.9202538 34.825012 18.118305 7.2676983 13.639528 9.735091 0.31445113 -3.523192 26.971516 63.015594 26.02201 -6.3648634 -2.3017097 -0.7959691 0.05859971 36.073597 15.309896 -12.707434 -32.78167 -15.561721 -17.239645 39.902176 -16.01864 -3.8037965 28.120682 -22.479202 -6.71442 3.9755251 -9.48532 49.3297 -30.205456 -40.022736 -44.244286 25.270039 12.030253 31.734188 1.1036775 14.222591 7.142402 2.0619748 -3.1524665 4.25495 45.482826 -1.669995 -70.00034 -35.98553 -7.835127 -1.2722291 -1.6778483 -14.776046 40.168022 5.654904 3.8874347 -30.475018 -17.34573 -6.5163555 23.289366 16.736269 -27.255272 28.1891 24.926615 33.65601 4.9647875 -64.41185 -26.333117 16.639067 -29.748064 -34.30022 11.458548 -6.643432 10.068088 -18.43416 33.31815 27.96872 52.30641 -18.514748 7.5584064 5.054905 1.8620439 7.881041 72.428505 64.89702 -12.486761 -31.563282 31.215294 30.429882 -3.1457253 -5.642593 13.82906 4.345238 47.936344 -41.586006 -28.086367 -12.013172 56.747 12.262973 34.34596 -37.146015 87.024124 -13.774415 15.943306 -80.034294 -15.851146 -18.540003 43.34436 23.403442	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->3) and (1->2) sequence. It is an amino oligosaccharide and a glucosamine oligosaccharide.
86289661	5.1502404 8.346678 1.9233282 -6.368814 -2.5554838 -5.7534904 -6.2584634 3.0512834 -9.2171 7.119866 10.920281 -6.0126038 4.507589 1.8736293 1.2446069 -4.801645 4.501846 5.2691064 -11.923184 2.658896 -3.2261806 -3.8008957 -0.6994917 -9.635175 -5.6161013 5.6181045 4.397633 11.4185295 -5.332226 -6.7758636 -1.0799739 -5.6931252 -3.5569067 5.04444 12.612737 7.017176 -0.07945542 7.845927 -0.8591085 6.0640535 1.3926228 -7.9570074 -0.55020607 -0.49399942 -7.9715195 3.867555 -0.6745509 1.3726282 -2.9163835 2.5104883 7.9720435 5.4311132 6.5462914 6.021001 1.7233661 -4.962729 -1.0897946 0.3641569 1.0474731 -4.563605 0.807721 -8.530084 -1.0946418 10.104153 3.3044105 0.77638054 2.5495872 -1.0440155 4.9476275 -8.728768 5.206598 -0.94201905 -5.8553605 0.87503934 -2.4555192 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987115 -4.3230524 0.05016291 2.2845798 9.455513 1.5151699 -1.6201315 -2.0817509 0.0965056 9.433476 -6.2143173 2.7026052 3.549034 6.937378 -2.332001 -2.081176 1.1725608 -0.65963876 0.6196518 0.82634014 3.3773434 4.7823763 0.61890477 -5.7600718 -2.4227939 -6.727538 5.609589 -1.5670134 1.307504 4.3313355 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.79430044 1.1643705 -6.4774933 6.3659463 6.121929 9.301435 12.971709 -0.07269785 2.6798766 1.3652731 7.264182 -16.460136 8.207123 11.995578 -4.2114496 8.126657 10.0043335 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029614 2.8310711 -0.12020382 12.062923 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443516 -14.4376135 -3.3455484 8.1497345 -6.6954308 -1.2034659 -1.7099632 -2.028192 -10.049756 2.6847355 -0.8700633 -0.0033747768 0.16408148 8.488873 12.876332 -2.1578627 -10.776248 6.9840984 -0.24618867 -5.7769785 8.626218 -0.018136822 2.494642 9.277414 -3.1875038 5.7112017 -0.35074016 8.811573 -1.2411222 2.9272685 -1.8720956 2.5970702 11.399625 3.5348847 -5.733203 -6.733202 2.2718623 2.4151917 -6.458356 -0.06452523 6.4065313 2.8333611 -4.6906347 -1.4080292 3.9578764 7.2108164 2.7651823 11.723709 0.5610469 -2.7641585 2.5883567 5.6380577 6.1255546 3.6571796 5.613073 1.7181386 -0.08589786 1.8090149 1.9974691 0.027421206 2.860902 -4.674109 1.1142126 -4.673917 4.120312 -2.0370843 -2.6679204 2.3647532 6.6831965 -8.231972 4.1251764 -4.0976315 -0.3334658 -6.6965785 5.8870306 -3.5471475 -2.784438 8.303532 -4.9630795 4.2621927 -15.046916 3.933148 -6.8270364 -0.70405066 -4.479538 5.555847 3.6364946 1.9216003 -0.33286396 -4.4820538 3.79276 -1.9119778 8.065485 -4.1066637 -6.333316 -6.681544 -2.6993473 -1.7838074 1.8725871 -4.19938 1.6017344 5.103632 -2.7117498 0.37339047 -4.504249 9.987578 8.208379 1.6599979 -0.4369301 2.9249866 2.9132404 -5.486691 9.683622 -2.3561141 -8.111939 -5.376179 5.304776 -5.285539 -3.377108 -4.203371 2.3564155 3.7852304 7.1452155 -3.5816367 8.285496 -2.5950887 -4.4625745 -2.1463177 0.8077006 2.684447 -0.45816833 11.263321 0.094929576 1.8467536 6.231475 -4.8030696 -7.5032086 5.6836185 -4.2418065 1.5670164 7.9117208 6.3854475 0.96167624 -3.2051692 7.1765194 7.1131396 6.626988 2.7385995 4.712619 -1.7993318 2.3838136 -1.7169989 1.6074955 2.2332194 2.6775632 1.9073908	11(R)-HETE(1-) is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(R)-HETE. It is an enantiomer of an 11(S)-HETE(1-).
73891	2.6508372 6.7739315 1.3999468 -6.89718 2.72696 -7.923029 -5.5700436 6.982775 -5.6218133 3.8019202 8.583645 -9.647057 2.1086109 -0.89127237 -0.31021327 -4.285197 -2.4353006 4.388346 -9.538012 1.2570591 -7.207105 -4.6970615 0.55259556 -13.017737 -2.778742 4.716834 -0.5363616 8.648785 -6.285377 -5.826603 -0.87203413 -4.822735 0.98011166 4.9256763 3.7779193 6.7772527 -3.7436857 12.970538 -1.0303824 7.0631537 -3.8024232 -6.141776 0.37441796 -2.5970373 -7.493239 -0.77108157 2.2777686 0.36354867 -2.151954 4.7202363 9.792984 2.359263 5.6895337 6.3235745 3.3838212 -6.6994214 0.89436066 -3.9528513 -3.09364 -1.013141 -1.5736749 -7.336528 -0.39930058 8.272844 5.2295337 2.5841467 0.079276025 -0.80305606 2.4864538 -0.29739013 0.09887111 -2.4591331 -2.751211 6.6619577 -3.0384524 -2.3449974 -2.6562293 6.4991455 5.451936 1.8015229 -4.3717833 -5.3658657 -0.4610257 4.141662 2.0782483 -2.3589602 2.130033 2.5326827 11.162411 -3.8149133 1.662333 3.0022817 4.083933 0.5455969 0.68560845 -0.58932793 3.801032 -2.4481483 1.8601552 5.6207075 2.179301 3.0575585 -5.6183176 -1.5062183 -7.608584 4.69071 1.7752528 -3.4317195 5.01663 7.751315 -6.660245 2.5425506 -7.2238965 -1.2582302 2.219638 -1.641513 -1.197368 2.7603054 4.7640953 8.923963 9.936892 2.0307848 -7.923961 -4.515649 7.121506 -13.058969 7.486151 10.565353 1.4465926 4.801877 8.939867 -7.4466677 -5.8626056 4.514936 5.5131774 0.8586507 3.4817138 -1.8281474 10.814514 0.8381477 -4.1809163 0.9672501 -0.778524 5.572215 13.701395 -13.018962 -3.5771277 10.764456 -7.2653894 2.0268195 6.3621683 -2.3327968 -8.578394 0.57703763 -3.7479904 3.4934254 6.2652893 7.570238 10.776153 -1.7790527 -9.238775 1.7047663 -7.18361 -5.9968357 7.787605 -0.6278267 8.786045 10.550045 -7.188474 2.3644805 5.013178 6.9559603 1.4123542 -1.0043502 1.2061181 -2.2146015 14.467058 4.432475 -12.476108 -8.77863 4.064036 1.217243 -7.015256 -0.046521217 5.787266 4.479655 -6.061451 2.280313 2.9286208 6.385672 5.0363793 9.8022995 -2.7660346 -1.781029 -5.660947 -0.554457 2.67534 5.4742994 2.7316055 0.9624547 -7.6519103 -5.8539343 4.2991557 4.4619265 1.9638872 -6.0326285 1.3137182 0.030281533 2.8818536 3.9241917 -5.7912836 2.5718806 4.485032 -5.0445046 2.4931228 -1.3984779 -6.8717585 -1.0099076 5.8708715 -4.032958 -1.3543948 0.9358655 -8.086404 1.14993 -15.442424 1.6831776 3.1942132 -2.6349664 -3.9606154 2.6090567 0.7965095 6.589214 -3.0780468 -4.553171 -0.05020387 1.6360896 5.952368 1.3456287 -1.7616313 1.742406 0.52572244 -5.0355854 1.2407798 -1.2100973 2.1185055 0.8586503 6.0965676 -1.4313085 -6.000462 7.7802296 3.5803576 2.8890755 2.3190937 -1.1051383 -2.9853697 -3.5766578 6.4834604 -8.368519 -4.786406 -7.714171 2.166984 -5.9886117 -1.3793018 -1.8680855 1.1809993 -1.1928298 -1.615613 -4.00107 6.9273276 0.45032704 -2.5141234 -3.2260537 4.018008 6.8911104 6.245056 5.0244775 0.19434662 -1.8961331 7.2149773 -3.637718 -8.810946 -5.322187 -5.580427 0.43168035 8.185417 1.8841858 4.000275 -2.0447905 6.320116 4.133747 9.718451 4.413097 7.1176863 -1.775249 6.200118 -5.828034 4.880595 -0.8154287 4.421491 6.0046887	P-nitrophenyl palmitate is a palmitate ester obtained by condensation of the carboxy group of palmitic acid with the phenolic hydroxy group of p-nitrophenol. It is a hexadecanoate ester and a C-nitro compound. It derives from a 4-nitrophenol.
71517234	-0.7691069 16.570736 -6.0507307 -21.145363 2.8910196 -22.136824 -9.145238 12.888647 -13.848593 7.202575 10.049209 -19.214878 4.193226 -5.513351 -0.8272307 -14.215846 4.969869 -0.96546227 -24.4939 13.784545 -15.319595 -14.220506 -4.754109 -21.593851 -5.7257853 3.388241 10.827091 12.056371 -12.340453 -21.074423 -1.8401052 -5.780811 4.1663165 19.455343 4.850569 14.839982 -1.5661238 13.918328 3.7339637 20.24228 -10.354569 4.1627297 -4.615766 -2.1567717 -23.503046 -2.6734798 6.6648116 -0.96274257 -8.097015 14.105305 16.801342 6.623618 6.461784 14.246568 9.89086 -2.9877064 6.17231 -2.450561 -6.3688555 -7.0280256 4.0547433 -8.426404 15.366511 8.618491 -14.85888 11.519908 9.623369 8.062415 -2.2419958 5.894657 6.724749 14.23092 -22.666431 0.65526706 -11.923972 -2.6409347 -14.865753 -0.3869566 9.684449 21.17933 -16.946478 -18.69578 -9.369623 16.663597 9.416203 -9.142767 -1.4674065 9.162761 16.476122 -1.7762377 -7.5858846 -1.4770631 -4.602958 15.658797 -1.7910312 2.5428042 3.388475 -8.662169 -11.313268 4.927599 5.6997943 -1.3408432 -15.645089 -12.944878 4.5649805 -8.465574 -5.3059983 -4.6885843 -1.978659 15.951319 -16.354181 -7.3852243 -18.268793 1.6040654 9.773136 -10.733611 10.282457 12.412974 0.9633292 17.971916 9.192219 -7.95025 -12.815172 -4.807587 14.690707 -18.192268 28.546705 24.24566 -0.9864516 10.522052 25.30871 1.4569596 -18.569553 18.308556 18.477371 -6.1059127 -8.273754 -7.748531 29.641336 7.3009114 -4.1250467 -10.65144 2.5783198 16.902458 25.547117 -25.189877 -6.613889 15.947408 -21.654411 1.5167805 15.128295 -4.7097206 -15.976754 5.071906 -3.9984787 -2.8939922 20.612698 9.064842 16.79589 -16.653418 -23.524605 -1.4282231 -13.614936 -12.701475 10.893526 -20.025484 31.654016 11.428121 -11.610814 -2.8231773 -7.738696 4.972258 15.2364235 2.9762063 4.5203266 -8.554338 25.02371 19.585316 -22.104397 -22.511995 19.555115 -7.5338664 -13.025338 5.866412 15.758927 6.7567825 -13.162576 5.1191006 7.113078 11.313601 29.242403 11.966352 4.1657963 -8.933764 -14.604118 0.18479042 11.338936 5.8233857 4.9339895 -7.1128616 -12.015045 -19.561546 5.0012026 15.19535 -5.6736865 -2.561218 12.347812 8.374098 17.067823 14.12883 2.8526816 12.157804 8.200566 -1.1475524 15.222562 8.708552 -18.00978 -0.10737353 6.379069 1.0310566 4.058764 -0.005192071 -16.360355 5.333119 -24.56006 4.785872 4.1193957 -0.46553296 -14.0514345 4.1393056 -2.5058045 8.98559 -17.193274 -10.058848 3.5238256 10.359672 8.242103 -0.059178554 1.0163841 1.8929818 13.241046 -3.6071746 -7.9242306 -2.0430636 3.4703324 -12.46223 6.088733 0.09091168 -10.634366 8.851462 21.75722 9.885208 0.7227644 7.2982817 -12.234613 4.1569242 22.266361 -11.832153 7.0928197 -12.514677 3.5726347 -19.737543 -8.788677 2.0198247 -3.0730157 2.3488455 2.3304253 13.07824 13.252456 -3.5194116 -7.1718774 3.7180839 13.905545 18.359392 18.562773 -10.518212 -2.2630134 4.230027 -6.388124 -1.2898507 -16.832739 -5.222216 -0.09343547 7.2880306 14.876655 -4.1311793 8.383719 1.7665185 8.228335 -11.616646 24.067286 -8.132033 14.803395 -7.665063 -0.8812428 -21.179201 6.640323 4.3247824 12.397246 11.078226	N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-pyrazol-5-yl]carbonyl}-G-dR-G-dD-dD-dD-NH2 is a hexapeptide consisting of N-{[3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]carbonyl}glycine, D-arginine, glycine, D-alpha-aspartic acid, D-alpha-aspartic acid, and D-alpha-aspartic 1-amide residues coupled in sequence. An angiotensin II type 2 receptor agonist. It has a role as an angiotensin receptor agonist. It is a biaryl, an oligopeptide, a member of benzamides, a member of 1,3-thiazoles and a member of pyrazoles.
86289594	-1.0244129 2.6275775 -3.5002704 -4.840599 -8.162745 -2.1239648 -3.602634 2.6995423 0.81317145 4.539145 8.184664 -6.6471806 4.130322 13.701245 4.341594 -2.8101895 9.847548 -0.027117863 -13.459542 0.76386553 -0.9572412 -6.1250153 0.037457705 -6.971775 -4.0163703 -4.081015 0.86110246 13.7298355 -3.6219454 -4.3129187 -0.8960525 0.5209206 3.1601906 5.9974585 5.82504 6.301542 0.25368077 3.0436947 1.0848495 -1.6858413 3.3567116 -1.4030612 -0.8952299 -10.403637 0.41075155 -2.4958715 5.770939 -3.9679787 1.8331698 5.1364927 7.609397 -2.8315415 5.192402 7.793313 1.0244315 3.4679968 -4.157534 -4.5449495 -1.823067 -3.7892497 -0.13790374 -2.2727098 -3.99759 6.336804 -2.38365 0.24963889 4.1644597 3.1996307 1.7183025 3.9300919 5.2452087 1.0122668 -6.0790906 0.6346141 -2.267393 -2.6228 -8.698098 9.793392 10.763821 6.9729624 -3.3784413 -2.6383035 0.5781929 4.6583257 2.3226733 -0.99418545 -0.5125612 -4.1507554 9.69605 -4.4238687 -3.835894 -1.173299 3.576793 0.6150752 -0.2049173 3.6305342 5.24889 1.072302 0.33668953 1.5598118 2.5376933 -7.669314 -7.7994404 -2.6213226 1.2811568 1.8294929 -0.17058323 -2.3344781 3.4218192 1.9944046 -4.7375846 -2.006603 -7.885465 -3.9908888 1.8001668 -2.073915 -1.849557 -1.562208 4.7981095 8.250699 5.979451 -0.1952859 -0.09165726 -1.1171302 4.688101 -10.138039 7.3145685 3.7569933 -3.904467 5.873669 4.8101325 -3.4352417 -11.381964 1.0264773 11.00189 3.6176589 -0.013736859 1.1778878 10.544659 10.6385975 -7.8100505 -2.8091912 -5.4838033 5.955193 8.823116 -12.670251 -5.144893 2.869042 -9.74817 1.3392394 2.2754529 -3.463128 -19.193283 7.388992 0.9674224 -0.20912126 4.7130656 6.5498405 3.2096725 -7.1863422 -4.712162 4.6403604 -3.0733352 -4.8614597 4.843006 -2.609903 7.024419 9.106361 -3.8617296 -2.6285524 1.2047902 5.6684704 2.2885408 -2.4632163 -1.0121557 -3.8580945 8.675329 4.768995 -1.5329636 3.1961248 3.6019852 -2.4049156 -6.587062 -3.7229936 3.014714 -3.318476 -9.908454 6.271331 0.8504791 -0.004088577 2.4341438 5.915545 2.8986788 -2.2212853 -2.325412 0.61065674 5.7951136 -5.6300306 1.711104 2.267621 0.22229059 -5.562592 3.3748577 4.1167927 -2.7462623 0.31623694 -0.6878779 -6.9799085 4.931816 0.1442051 -1.2463233 9.525017 1.2759924 -1.3986837 5.0395217 -0.7163329 1.7036958 4.4257007 3.7388067 0.7246054 2.4876733 -2.5176466 -3.8962796 2.4218473 -10.548256 -0.14712319 5.3078938 -3.3404386 2.3607514 -4.837333 4.100425 8.0585165 3.803541 -6.2632575 0.5353296 -0.6632485 -0.44895503 -2.3860695 0.27591887 -5.920135 -0.22127426 -3.9496949 -3.5177329 -3.3707948 -0.008311775 -0.33161065 3.818127 -0.55179983 -3.4194274 1.2320553 1.8005506 5.501394 5.262166 1.021544 -1.0438889 -2.1362715 4.0860357 -5.856964 1.3280605 -4.774157 -0.8010657 -6.9785314 -6.9738903 0.35966992 -5.1210337 4.0297413 4.1043134 2.572047 1.3685607 2.0453117 -0.041390225 -2.92331 2.366796 10.581485 5.6196165 -1.3102813 3.4196577 6.9892254 4.157657 -3.9389806 -15.624282 -1.9900614 -10.5452795 4.283291 7.0031805 -5.3946023 -1.0306499 -0.6296786 9.46876 4.6157155 2.8167956 3.078144 9.5334 -2.114225 1.4158434 -7.134453 3.7112 4.016903 1.3606353 6.3412285	6-linalyl-2-O,3-dimethylflaviolin-7-olate is an organic anion that is the conjugate base of 6-linalyl-2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-linalyl-2-O,3-dimethylflaviolin.
135565122	-4.223755 6.2990136 -9.058304 -3.3619485 0.91212326 -11.804994 -12.305897 5.6134763 -5.3280697 5.2032514 12.342701 -14.922775 2.136747 14.886309 8.093126 -4.5417056 2.6843977 -0.06068611 -21.523552 7.819408 -11.374201 -3.499971 1.852249 -9.279381 0.71369207 -4.2523885 -1.7716883 11.552246 -9.750321 -9.513829 -5.3884754 -1.58608 4.94341 9.633901 -2.7755551 10.069952 1.1074945 4.3498554 -0.22497904 -0.936492 -2.6450183 2.9760826 2.651346 -4.4961324 -4.944296 -3.6888475 16.682446 -10.120476 -4.7215133 6.55334 10.771796 2.2654636 8.118524 7.2186565 -2.118229 1.5067343 -11.791742 -6.886659 -9.7878895 -1.5702362 3.147068 1.0280765 -2.4877613 -0.79766846 -6.958404 4.317765 1.2986977 5.2406054 -2.496029 4.8740993 5.7312436 -0.0044369996 -1.7810175 -0.050682366 -5.4879756 -5.8956537 -9.2499485 10.015375 18.004486 17.257149 5.9134145 -9.612007 -0.39366975 3.3308623 -4.9511294 -2.4229736 -1.7164239 2.1963305 13.793345 -3.7394915 -2.6588895 -9.4459095 -4.5883613 3.1375089 1.0261428 6.452256 7.9486933 -3.9578104 -10.593447 4.68656 -8.950613 -5.0275154 -12.604448 0.33288103 7.896687 -0.62012017 0.5880191 -9.408721 3.0992174 4.9288754 -13.495722 -2.5045705 -4.929568 -7.5004663 9.723254 -1.9556804 8.397198 1.5665731 -2.5719583 12.659265 5.1233597 -6.0109396 -9.950498 -9.411721 12.966746 -7.1813726 10.836028 6.5390234 3.1793869 6.191345 9.111034 -2.2633839 -9.992182 4.2969604 7.4450297 1.8527822 1.8425204 -10.419277 2.8047888 9.986857 -6.7573833 -1.7562894 -0.8934535 1.8774917 20.712791 -6.5910864 -7.47449 7.3274345 -8.483349 -1.3671997 15.532186 -11.03633 -13.845859 -2.424705 -1.3575014 -1.1562917 7.3032923 -0.583871 -0.4950249 -7.184843 0.25056663 -1.1739299 -12.743558 0.8223127 10.728448 -8.151992 16.477499 6.9778795 -8.057051 -7.007251 3.565959 -0.9635585 12.126447 -2.5710702 5.2887053 -3.4914777 11.218152 2.417278 -7.6752295 0.026268817 10.74567 5.9897265 -7.457472 -4.4134107 4.965264 2.698706 -11.692431 7.6307416 -1.0351026 -0.8400539 16.141861 1.8787227 2.7273111 -0.8980552 -9.979539 -6.0320344 5.173479 -2.646707 -2.6891582 -4.591463 -0.16792783 -22.39045 6.004357 6.6319637 3.5092807 6.551862 0.46784267 -4.458269 14.180283 8.426207 -7.6003084 14.843707 3.5653172 7.5269876 9.229745 2.9150364 -1.80019 5.509036 -5.161808 -5.605281 1.3494513 -19.357285 -12.682031 -4.5947585 -10.249222 -2.5725813 13.662498 -7.072756 6.635978 -6.2704535 5.1874056 20.125433 3.5492985 -1.8679667 -4.446862 0.6782253 -3.0941856 1.448513 0.40432757 -1.0627047 2.8823295 -13.193266 -5.4268136 2.2095706 -4.959636 -3.5601873 13.655708 -1.5977429 -7.0956526 4.462926 0.08946268 11.635434 10.209747 -1.7659081 -12.996294 -0.5771572 3.7001748 -5.9743385 2.6083417 -9.818367 2.0465815 -5.948446 -6.4333606 7.6289954 -12.599907 -3.1351418 -4.8436136 5.294772 -0.7093586 10.300422 4.771844 -5.4073534 0.45687947 18.783676 18.557877 -10.884615 8.033947 9.979239 4.6068788 -2.6925364 -15.135314 -15.227089 -9.908749 13.234274 12.556479 -8.690257 10.452049 -1.3864439 9.300392 1.014517 5.989917 -0.5968602 14.041502 -7.086828 3.630104 -5.1794147 0.9405035 6.009039 5.7493134 5.0485477	Milling yellow 3G is an organic sodium salt that is the monosodium salt of 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid. It has a role as a histological dye. It contains a Milling yellow 3G(1-).
688020	1.1836916 3.5482259 -1.3470961 -2.829645 -0.9387493 -2.7153273 -4.6175365 1.8342167 -5.243623 3.8654928 6.1261973 -3.9454916 3.3774693 3.291139 1.6485147 -3.493649 2.2477627 -0.42265272 -6.5257206 2.951337 -1.6791834 -1.8775649 0.014775911 -4.4796224 -1.0857171 0.10982272 0.907839 5.42922 -1.4508703 -5.776646 -0.7227518 -0.9248827 -1.3827589 3.3370132 2.7700799 3.5119033 1.1071031 3.9045417 0.7400661 0.95706296 -0.14902607 1.2411647 0.58787006 -3.4509506 -1.6850773 -0.06867027 2.8776581 -2.8733263 -0.18081117 1.3244702 5.1497726 -0.8190169 1.5366937 2.4657142 -0.9396379 -1.1736858 -0.9119768 -3.2674413 -2.0031471 -0.18341134 -0.83463204 -0.34356484 0.20339584 3.4018412 -1.2001092 2.635908 0.28363976 0.3385099 0.89068556 -0.069407344 0.9607006 1.5752404 -3.648527 0.12854302 -1.6296921 -1.014006 -3.397922 2.9472466 4.6684318 3.7365952 0.09664568 -0.7731183 0.89882886 2.4547567 0.01156701 -1.6272236 0.42812872 -0.99496776 5.044545 -1.3929359 -0.9512073 -0.52630633 0.9468707 1.276902 -0.8207502 1.3349915 0.21219212 -0.24667269 -1.0663787 0.34091863 -0.52788746 -4.186772 -2.781646 -1.0342354 0.089470945 1.8919276 0.6742294 -3.5632968 0.5430128 1.763807 -1.968104 -1.6588273 -6.157543 -3.5303652 2.203304 -0.92906976 0.68859446 4.0521493 -0.5815748 3.4954343 2.3826418 -1.0149972 -0.1309425 -1.6694901 4.28158 -7.5241823 4.931471 3.0760152 0.56231385 2.8472207 5.3473144 -1.9501822 -6.3671546 3.4850242 3.4911988 1.010992 0.20140111 -1.7054064 3.245282 3.681301 -1.6368331 0.8585854 -2.194418 1.1464864 5.418284 -6.796884 -0.53976595 2.4259007 -2.716661 0.43528754 1.8121902 -3.1185472 -7.3503637 2.274232 -0.2807657 -2.2329419 0.5127008 1.1746888 2.7578204 -5.0587063 -2.976388 0.96364665 -2.7766554 -1.8553096 3.9400938 -0.90048647 4.979629 5.9695296 -2.7529864 0.15137018 0.3973942 2.3272996 3.4487178 2.4586172 0.3906196 -2.2092052 5.065538 2.580154 -3.7652738 -1.1974837 4.257073 0.81601703 -4.522986 -0.9289993 1.916801 0.06747337 -6.042074 3.1865847 -1.9191267 0.83933747 3.1805222 1.6786511 0.2302356 -1.2186495 -0.3812081 -0.86232626 3.4991333 -0.3614534 0.74821156 1.7765608 0.3603536 -4.0269237 0.15202835 1.9536422 -0.14737344 -0.68931973 1.4346681 -1.7291081 2.860601 1.6504554 -1.6582787 4.4865823 4.0474734 -0.044620827 3.4889147 -0.083191335 -1.27605 0.6772853 0.20067099 -1.8199635 0.15121672 -1.368033 -4.1941643 0.3105886 -5.716683 1.7633302 3.4075012 -0.8242938 0.111128375 -1.3754334 2.8623486 5.5518847 0.5121467 -2.7325864 -0.09472364 0.36384815 -2.0273473 -1.493305 -0.7952753 -1.42598 -0.42526126 -0.9397087 -0.59087133 -0.43830782 -2.002791 -1.7714832 1.4399245 0.72462875 -4.1327524 2.4713984 1.124675 2.9816926 2.078251 -0.61644346 -1.3397037 -1.216524 3.010554 -1.3909738 -0.10740799 -4.0329576 0.9537792 -1.1049572 -3.9477875 -0.09466712 -2.6885037 1.7111952 1.171877 -0.39095137 1.0415609 2.915597 0.2959304 -2.5243216 2.376721 3.131588 3.1089292 -2.6675947 1.0720371 3.4012237 1.1116526 -1.6429625 -6.0767164 -1.2060063 -2.8648353 3.8068995 1.2473963 0.9361207 3.6914344 -0.60419035 2.2554638 1.7560712 1.6126193 1.8326083 2.5171947 -2.3136773 1.1084538 -3.3723488 1.0324858 2.4333236 0.30062127 2.766508	Crotamiton is an enamide resulting from the formal condensation of crotonic acid with N-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred. It has a role as an antipruritic drug and a scabicide. It is an enamide and a tertiary carboxamide.
91825703	-9.200363 16.296059 9.711393 -2.600104 1.7860796 -50.004555 6.601392 -0.8192946 29.711237 12.333853 0.41816595 -11.983498 -22.544483 11.576455 12.536454 -7.7585106 13.088631 -23.842535 -58.285194 28.371826 -14.664862 -40.040874 -29.557888 -13.638801 -21.23598 4.8044515 9.070838 16.132301 3.484425 -17.2363 6.6195617 -6.079393 7.9222536 22.890366 40.84278 2.3272502 -13.269177 26.7738 7.7966547 1.4064039 -26.091475 12.461511 -4.0894694 2.880654 -8.85974 -0.58882296 -2.1821904 18.79763 -3.499716 53.695976 19.60137 -8.125216 26.486666 6.526054 40.247295 -0.77652264 -9.087068 26.221518 -9.209882 -6.8965406 12.942103 -18.16927 4.6695967 13.484909 -17.639244 1.8746511 13.622909 9.128381 -0.90752244 -17.925419 2.7210577 11.917178 -29.9253 10.123099 -1.5611893 -16.796844 -45.50465 26.969952 -1.0722578 6.344262 -27.152826 -19.28394 -15.340146 8.398866 15.897935 -7.8026505 22.521517 7.4173026 22.252039 -7.855276 -4.306958 1.1736308 -0.14170475 12.8592 -6.3040032 -11.338872 23.650452 6.3209124 -0.50098896 -9.431211 25.628048 -1.8805233 -35.893913 -2.363712 21.259134 8.967515 -5.6179757 1.8807697 4.5919695 15.948114 -20.069782 14.982192 6.977961 -4.180415 36.839363 -24.438639 -10.271238 15.331046 25.663445 21.44245 22.851738 8.723169 -27.921242 -9.644327 19.461788 -49.391834 43.625706 21.865358 -30.52681 22.334625 1.221309 13.347176 -34.911648 44.98331 53.140926 10.290661 11.447901 -8.965301 44.048912 35.392536 -19.83115 -1.4988464 8.362652 13.461381 57.023495 -23.493433 -18.875238 43.27021 -32.487 4.6652718 20.65164 10.733118 -25.662828 11.907069 1.7004993 12.851087 46.96269 26.634274 52.49102 -11.235645 -49.40291 1.2837648 -24.670807 -2.5312319 15.848179 -7.7609153 69.77894 21.455605 -30.849037 0.76236755 20.519308 28.730719 22.46867 -4.939866 -8.415534 -0.47225994 37.565956 35.966686 -9.465816 -7.469467 -25.772648 5.776402 -25.117542 2.087036 3.2619061 -8.0635605 5.404858 -19.651268 9.563768 -1.4712288 18.5538 13.293456 7.4978347 16.168062 2.2397187 18.230543 5.487313 3.158075 6.2460947 6.591306 -0.30720356 -5.6927204 13.590499 35.05631 12.17597 -3.053412 -3.5564923 1.5920137 -1.4635544 19.699362 4.9220643 -7.4285984 -17.759224 -9.677956 -12.260615 22.774181 -7.5718665 -0.7740395 13.30328 -13.502527 -4.8361344 1.6883943 -4.834971 24.84969 -11.662535 -22.668026 -24.649626 10.323852 9.175977 15.24352 -1.4552248 6.273829 4.404089 1.9076524 -4.7615466 5.036506 25.798424 -2.7149198 -36.26757 -16.153162 -5.9629464 -1.2291108 -0.053248286 -8.948965 20.61039 5.228305 4.7786226 -18.152805 -7.983184 -4.42212 9.637247 9.076557 -14.979474 14.240567 14.247781 20.451565 1.189103 -36.812195 -15.44465 8.48871 -16.020962 -17.907726 5.7439637 -4.8108654 5.3723116 -10.334117 17.439379 16.696627 27.670595 -7.6750517 2.7057238 1.3685423 5.397629 4.13619 38.3236 34.82336 -5.6475515 -17.207949 19.924572 17.838339 -1.2505255 -5.210196 7.6231503 1.6562486 25.594416 -23.577566 -13.762474 -8.314014 30.935894 8.05932 17.174177 -17.1173 44.824825 -5.008324 11.5587435 -40.78395 -7.749697 -8.617912 22.477688 10.868175	Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc is a branched amino hexasaccharide comprising a linear tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the reducing-end N-acetyl-beta-D-glucosamine residue is also linked (1->3) an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl disaccharide unit. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
25200971	-2.5451725 4.9860716 1.470455 -1.1341559 -1.2912228 -15.223159 0.36181283 0.59068227 8.859503 4.9012017 -0.18276803 -3.4388692 -5.7669797 4.1449614 3.8482354 -2.5519075 3.7462075 -6.958713 -15.931963 8.934745 -5.557957 -13.614092 -8.7977085 -4.7495756 -5.341918 1.5540364 3.5371141 4.985172 0.942685 -5.9086423 1.436181 -3.7410908 2.3239293 6.675926 11.221819 1.5894285 -2.6936696 7.714282 1.774491 2.680787 -8.117454 4.1715207 0.7319261 0.5153601 -1.1358604 -0.99279976 0.02327197 3.079727 -2.7301354 14.415027 8.572853 -2.2840242 9.170326 2.8726015 11.670439 0.4660787 -3.1808534 6.2512994 -2.8695335 -0.9603958 4.857934 -6.2297606 -0.34576172 4.0383983 -5.623877 1.4023868 4.674445 4.5329423 -0.9079037 -4.604909 2.0549867 3.0116103 -8.919595 1.1007923 -1.6202726 -5.8705335 -12.941014 7.414263 1.6346188 3.5142198 -7.2402773 -6.2990136 -3.1451385 2.1872437 4.995568 -3.4118705 5.1237364 2.4382062 6.8280096 -1.6941681 -1.1533602 0.9882648 -0.99578065 4.392877 -2.4861126 -2.686355 6.871492 1.9043941 -2.1829696 -3.2995682 7.1904807 -2.6007624 -11.183854 -0.9216503 6.585584 1.4233043 -1.9387755 -0.37158835 0.49671662 2.6294754 -5.5819063 4.022647 1.119322 -1.0636871 11.222782 -6.9219217 -1.4865708 3.9250333 8.319903 6.626586 7.902389 0.41375 -8.223439 -4.5187054 6.1174946 -13.436624 13.2425 7.01284 -8.667716 6.076819 2.5243497 5.5565467 -11.161962 12.601812 16.40934 4.010013 3.2760127 -3.2770946 13.538942 10.885898 -5.076356 -1.0118833 1.6480292 4.1307826 16.794706 -7.509947 -4.529579 10.907838 -8.368248 0.88689864 5.945923 1.7648258 -8.886768 2.9217918 1.5748329 2.291918 14.8150835 5.9584146 13.318154 -3.2459383 -14.601931 1.0337785 -6.3012843 -0.64127874 4.8761272 -3.8673015 19.95107 5.7469683 -11.017319 -0.44637558 5.8053427 7.8627615 7.642575 0.014100984 -1.7244506 -0.14896896 9.983642 11.26814 -1.2813692 -1.5697058 -4.978295 1.6961849 -8.592678 -0.19917049 0.49586526 -3.902697 -0.96965176 -3.8308582 3.3434596 0.7261576 6.0551925 4.014893 2.0071757 5.5429516 -0.8803176 4.49731 2.97142 0.90724695 1.7725596 1.6236311 -1.2951655 -3.5465527 3.5725653 11.083901 2.66704 -0.6610154 1.0775266 -0.27558863 1.8104596 6.5719686 1.1966863 -1.2721618 -4.352222 -2.5360336 -2.6396177 5.8300614 -3.8003788 -1.2699012 3.8210132 -5.1404824 -1.1749948 -0.78758234 -3.2506015 8.0994215 -4.5595064 -7.521574 -5.915353 3.2500627 1.6440737 3.20336 0.9925543 3.422565 1.8547862 0.2297206 -0.90412915 0.5316917 7.063634 -1.4499252 -9.258344 -4.727725 -2.4420722 -1.8398495 -2.1023016 -1.6219736 6.3768554 0.015793249 1.9440628 -3.093723 -3.4161355 -3.1284258 4.021363 3.8944452 -5.0264907 5.057718 3.4941583 5.3363485 1.9502424 -10.979695 -2.7454233 2.7360706 -4.571235 -4.770296 0.9937987 -2.0400438 -1.1192989 -2.724649 4.141813 4.461194 7.730339 -1.1962454 1.776761 0.5765489 1.7747746 3.941205 10.237091 8.0466175 0.3527133 -3.4776235 4.8973026 4.9501033 -2.5467186 -1.0132054 2.4980245 1.3792031 8.46391 -7.7787633 -3.98656 -2.1292117 8.137462 2.9453168 5.518254 -5.0126233 13.580789 -1.5720793 2.002819 -13.257395 -0.49495476 -3.8664393 6.4457026 4.582532	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc. It is a monocarboxylic acid anion, a carbohydrate acid derivative anion and a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-). It is a conjugate base of a 3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine.
92772	0.29665565 5.617835 -1.373675 -4.3955097 -5.659684 -6.7118216 -4.482242 1.4897969 -3.6894293 3.456899 4.339475 -9.074145 0.7641406 5.153564 -0.23671284 -0.35218504 -0.94171035 -3.2560735 -10.846532 3.9797764 -8.803158 -7.0716224 -3.2273 -6.1792808 -5.8269725 2.2579343 2.2960856 8.452797 -2.9666948 -6.2854457 1.3604065 -5.1036386 -4.1973896 5.9982953 7.2223883 4.061064 -2.7279596 4.0986834 -3.9394069 3.9530838 -3.5088408 -1.9695466 0.49595356 -2.484871 -5.0769253 -2.2536044 1.4613591 1.6766115 -0.91120255 8.412893 6.6545215 0.93875307 2.8458693 3.079677 3.5521407 0.39037824 2.3848035 2.4016824 -1.5172385 -3.401183 -0.24583042 -8.525837 2.8825133 10.121582 -1.2933024 0.8940505 5.6576324 2.6909719 -0.6622146 -0.75466585 -0.2958478 6.0342526 -6.516158 -0.905088 -2.1580923 -1.3229232 -4.1750293 4.658663 2.723897 5.438265 -4.012303 0.52993435 0.8174186 6.0471444 3.2761555 -6.5115833 3.2625387 -0.01034683 11.903392 -1.6840546 -0.24280858 -2.1456046 -0.27335054 0.55372417 -0.47091535 7.269095 -0.059017092 2.7727494 -4.191683 0.60941625 3.5094728 -2.4440181 -6.234429 -3.4090714 1.6354132 -1.2327855 -4.739987 2.770818 -3.4726756 3.496746 -3.3883882 -5.6620913 -5.161974 -1.1081785 2.1891437 -1.1248918 -1.1754766 4.6861386 4.4754086 5.7103395 3.2212207 2.0261776 -5.771133 0.7486393 2.910981 -7.085093 8.265531 8.05553 -2.6071954 1.5856903 9.609995 0.832077 -7.847108 3.179526 6.251167 -1.8362951 -0.24750517 1.7071882 9.826833 1.0502057 -5.3099265 -0.0068970993 -2.9497676 3.7890024 6.3160043 -9.493642 -2.9544005 2.7319574 -3.2957475 1.3166517 -1.743062 -2.6180525 -10.691185 4.0049047 2.4008987 -1.8042233 5.1962867 5.5566955 4.6141686 -2.2469652 -5.3178396 0.92658603 -2.4476724 -6.0602717 -0.07947356 -1.0315435 8.1432 3.0770962 -3.9862587 0.20877418 -2.3068056 7.4447837 1.493166 1.1961687 -4.1874423 -1.4950098 8.2337265 9.599125 -5.8587 -8.757841 1.0157316 1.3583741 -5.9179773 2.0066018 4.220197 0.3659822 -2.9232733 1.2011341 4.536024 5.951111 3.3819823 7.14409 1.1544904 -3.6993706 2.8299556 0.8554076 4.3569255 3.1607745 1.4939858 0.69093853 0.8877697 0.37726665 3.954437 4.6188126 1.8407725 -0.77308947 1.4295954 -1.8479953 3.933786 2.5084188 3.7733471 -1.8101388 -0.21033475 -0.5860438 0.537321 4.014174 -3.2354853 -0.91302794 2.825586 -2.8157318 -1.0125915 -2.1147802 -2.2974005 3.496599 -10.310016 -1.2719923 -4.3925667 3.1224706 -3.8743234 5.3174663 3.08177 3.582821 -0.2874019 -2.4706693 6.035161 -1.3809431 3.880198 -0.5760861 -2.380968 -4.0839996 -3.8718314 0.9360348 2.6879077 -0.5309911 3.439659 0.03247322 -2.511288 -1.8029158 -5.2550616 -1.2207024 5.509337 2.8313575 -0.8061166 4.132504 -0.723086 -1.042164 3.4239318 -1.4067119 -1.2997293 3.0921264 1.2005769 -1.4654578 -3.572173 -1.04846 -0.27743363 2.7368224 4.8719325 -1.3148141 6.1143413 -2.0717835 1.832432 -4.2598214 -3.9308789 0.933126 7.9608984 1.2813218 1.209029 -0.63628155 2.2840636 -2.7563705 -5.1342835 0.09048095 -0.17251444 4.6033587 9.132326 -2.399568 -4.010224 0.7895649 5.4933877 2.3734105 5.2167177 0.2014865 8.391263 -7.980348 -3.5961604 -9.833826 -1.1927902 0.087620035 0.9816101 3.91497	Auxin a is a carbocyclic compound that is 3,5-di-sec-butylcyclopentene which is substituted by a 4-carboxy-1,3,4-trihydroxybutyl group at position 1. It is a secondary allylic alcohol, a hydroxy monocarboxylic acid and a carbocyclic compound.
129626693	2.0400033 14.056157 -8.830801 -13.541159 -4.934264 -11.303085 -9.897248 11.24368 -3.895085 9.493277 6.9174137 -26.328884 0.33949855 19.819098 5.133912 -15.64258 16.915695 0.28976613 -24.653545 6.4797044 -7.299322 -16.508522 -3.8075752 -20.890583 -6.515705 12.193162 1.0058706 19.352797 -10.354295 -16.533598 -9.426592 1.1459072 8.743429 19.28607 4.509444 10.837573 -3.1951747 19.787487 2.3103461 10.329408 -9.037287 -0.22951755 0.9045925 -15.824746 -16.681187 -0.04377284 5.936798 -6.023628 -3.4815326 11.566313 9.308802 0.3770856 11.530742 21.213995 8.11784 11.383397 -0.99173975 -4.934888 -3.7590961 -3.841582 10.163795 -15.916619 -2.82966 16.357162 -8.576531 -5.884966 6.3149567 11.936614 3.7839632 2.113056 9.12687 6.559184 -19.625746 -2.8667367 -3.3765333 -7.250455 -8.012809 10.8894 14.583235 13.9574995 0.6405746 -16.915503 -1.3175294 9.704164 5.9640307 -0.20765789 -4.241929 10.201387 9.750059 -12.05398 -9.456386 1.1406527 7.3382964 -1.2071633 0.8875882 5.2649226 3.8785198 -1.8424089 -7.798539 1.9154005 4.9283676 -20.781424 -19.781485 -10.432693 -3.391489 5.2938747 0.03831996 -6.6969433 1.6511499 13.321125 -6.588269 4.4886603 -18.854815 -10.302075 5.444454 -7.481267 9.588776 -0.19392596 4.0492754 22.889921 14.523306 -4.8773623 -12.963267 -6.8359466 8.949162 -17.481258 20.885656 10.327987 -8.160593 11.487273 13.73913 -9.209737 -16.458132 0.39533168 27.671497 9.158976 1.7903264 5.905458 34.492256 13.138402 -16.380095 -3.7265553 -4.0432234 15.395944 15.497435 -27.603222 -12.984878 8.167632 -19.550772 9.078552 7.6912374 -7.1224675 -34.65312 1.2963872 -8.294896 2.3952656 20.470861 19.080765 20.560614 -15.835071 -17.654886 6.4069433 -6.3928943 -14.262153 5.6545095 -10.214205 22.51488 10.619612 -4.3204036 4.975369 0.3987563 2.7028012 13.057079 0.94029254 1.0342199 -5.6957445 20.500828 11.655294 -7.3107114 -1.0473086 14.19617 -7.7691703 -17.270138 -5.336382 21.051422 0.40328866 -22.588005 11.757503 7.5226173 9.108553 28.904177 14.155899 0.85948193 -6.518695 -6.19698 2.5131166 10.753411 1.1860588 7.182925 -7.814989 -12.639434 -7.2223134 4.8465195 14.577373 -12.747916 -5.320341 4.2607613 -2.9933732 12.293358 8.003003 -1.1917104 22.621035 9.953493 -8.121054 23.568407 -1.2560784 -11.057119 -3.8020191 10.887052 1.1145384 3.3791265 -6.9291005 -19.200691 12.223189 -25.950607 -1.3993745 7.9070563 -2.0079412 0.15212071 -5.866762 4.608321 11.005568 -4.4039803 -23.934732 2.0840764 7.327787 19.731276 -0.55923986 -0.1989511 -5.4106317 6.4692426 -2.8218026 -14.697589 3.9623399 -1.9130226 -15.1902685 8.099958 5.027183 -5.4201446 -2.048719 19.844994 8.28854 -8.233131 5.790838 -4.9012337 4.623928 24.510921 -9.893774 -2.2834294 -22.375063 1.6934564 -21.855188 -10.129044 10.370405 -9.884392 9.629616 4.7961874 -5.8313437 3.5599551 -6.653135 -8.860136 10.256113 19.633446 21.842844 14.814835 1.0632435 -3.3995929 4.2783375 -9.10654 -10.800671 -18.52 -2.8230262 1.5868224 -2.7838616 9.228588 -6.061672 1.8879082 -2.5880997 19.981764 -8.401258 17.189537 -4.5180316 19.856129 -4.2418494 -0.095316574 -18.124464 9.737933 4.470549 15.246064 15.51036	Nickel-sirohydrochlorin is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin(8-).
71296214	5.7748427 9.839229 4.109646 -10.619645 2.468386 -9.300947 -4.986343 8.922001 -7.688386 5.791711 11.627629 -10.477462 1.3108256 -3.115274 -1.4238182 -6.9522467 -1.3781714 6.8615375 -14.763536 0.6718563 -10.272441 -7.627185 -2.0891838 -16.276817 -6.313859 10.131725 1.8276626 10.874058 -8.834695 -8.969593 0.95828485 -7.4916496 -1.8492224 8.765055 11.394511 9.021971 -4.837596 17.597591 -3.7467337 9.170024 -4.300107 -11.682422 -1.425837 -4.0699797 -13.733979 1.6306877 -1.2978073 3.6182568 -2.4496224 7.068417 12.511041 4.749833 9.503576 7.969326 8.386395 -9.503755 2.5425835 -1.3186123 -1.6503754 -6.1563573 -0.66188496 -14.824762 3.7882118 16.52836 8.060433 1.6382776 1.2346876 -2.641499 5.361583 -3.808556 0.1371702 -0.8332026 -8.647294 6.447077 -3.6483285 1.7082167 -4.804493 7.191433 2.1346033 2.5909853 -9.205396 -3.8673918 0.50005996 8.956405 2.0466325 -1.4487727 6.0501857 5.040122 16.83005 -7.087929 2.896739 7.5863857 7.222371 -2.5636735 -0.7396342 1.1388875 4.5144453 0.048502006 7.2422047 9.545282 8.818682 6.9790764 -7.3980613 -1.8421627 -11.507896 4.504288 1.1169645 1.5789305 5.78706 12.863981 -9.252723 3.928274 -11.367967 -2.3527157 4.203669 -0.062396348 -4.534129 4.482059 9.32314 12.305037 17.649464 4.1794195 -11.532286 0.26537654 7.6112723 -20.71941 12.186158 16.756575 1.2513885 10.123406 15.4775715 -7.265813 -6.9218917 6.9751644 10.898599 -4.1302304 7.4825296 2.0567636 19.204144 0.09252454 -6.4623976 0.86597085 1.092967 8.258792 16.004742 -21.185204 -5.208296 16.401419 -11.761844 1.5633059 4.8782377 0.24191196 -11.457136 2.8440266 -6.100455 4.415357 7.8323894 15.35612 20.007973 -2.0833836 -13.895251 4.6686335 -8.803473 -10.579584 11.211184 -0.22546165 9.185574 11.033924 -9.120357 9.094451 5.92432 14.809336 -1.107627 -0.20538558 -4.4507565 -1.7186422 20.57223 8.828639 -12.6011915 -18.21332 0.7525594 3.1855354 -7.7945476 1.902726 9.424294 5.801984 -1.8797091 -0.22949322 7.8307824 11.900297 3.692348 18.633413 -2.894491 -1.8141724 -1.5871599 1.8784405 3.071724 7.971566 4.672661 1.0744696 -9.580216 -2.258566 5.9215565 6.3056645 3.4121444 -7.602275 0.94018364 0.7425889 3.199293 2.4661088 -5.061572 -1.7720656 6.3769355 -11.268642 -0.6459371 -0.26277655 -7.6482425 -2.0347881 13.094494 -3.9017541 -5.431821 7.3076262 -6.897765 6.8209043 -22.99422 1.3325713 -7.0494018 -0.035853162 -9.265986 9.504247 -0.5442745 3.7030287 -6.9869375 -6.0724287 2.5766878 -1.2938384 15.186388 -1.3099256 -6.33867 -0.19326672 0.26580358 -3.7375944 5.01361 -5.5218835 7.9309444 5.0823455 1.6531694 -3.039417 -4.3899527 10.736812 8.669199 -0.5546499 -0.17680383 3.1634927 2.3852282 -4.7352796 8.7816305 -9.441958 -8.907707 -5.902826 4.411624 -6.925854 -1.347908 -6.3709154 8.750418 -0.41246003 1.917882 -7.1836786 11.404094 -5.7146297 -5.805952 -3.867136 3.1272385 0.9873245 3.8174613 15.628582 -4.012402 -6.802497 9.688605 -3.6262228 -4.7164235 -1.3244299 -5.3255615 -0.9740901 13.62057 4.5841055 2.0289516 -2.2465591 8.861861 7.288675 13.163756 3.709592 8.939002 -2.9357305 4.9377065 -8.896593 3.632196 1.9923316 6.2720985 6.926341	N-decanoylsphingosine 1-phosphate(2-) is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as decanoyl. It is a conjugate base of a N-decanoylsphingosine 1-phosphate.
136177057	-1.8822421 5.621195 -2.2562072 -2.120792 0.027992882 -4.5620637 -2.0494401 3.9135144 0.8268984 -0.56125724 2.7808638 -5.9244795 2.0476754 6.2059307 1.1215183 -1.1056179 -0.68818575 0.83462375 -9.046576 3.7400696 -5.6235137 -3.0576153 -2.2956796 -4.313042 -3.850764 -0.5226818 0.4429324 3.5167122 -1.3303765 -3.3661768 1.0323169 -0.9813669 2.719593 5.395518 4.4674397 4.5691404 1.351846 1.8361156 1.4299595 0.60877824 0.8106475 0.05599478 -3.2740538 -2.9793966 -4.062919 -1.029243 3.2497063 0.5202117 0.799572 2.5803087 4.1711173 -0.36776942 1.1674943 3.9688637 1.9736271 -2.927916 1.5225466 -2.110701 -3.714546 -1.6906494 -2.5857189 -0.4191966 3.402456 2.9077318 -4.1297398 1.3174528 0.4252494 3.853317 -0.48122895 0.7882365 0.3318823 2.3661475 -5.0664506 -2.7039177 -2.7418332 0.6720121 -4.295208 2.597937 3.3199995 5.9147334 -1.6615051 -2.7813463 1.894563 4.1675334 -1.2992915 -1.0834734 1.1166286 1.5452237 2.7532284 -2.3057654 -3.4764855 -1.9893168 0.08155069 1.3919821 -0.58864963 2.7562964 -0.13140957 -0.66054726 -3.0030785 -0.25734484 -1.1977568 -1.3042374 -4.7308736 -1.7202011 3.3918653 -2.7161326 1.1528239 -0.22863874 -1.8140541 3.1139011 -2.1212595 -4.7021017 -3.3736875 -2.0174956 3.649885 -2.8099303 3.4941988 2.7026145 3.2459733 5.2354317 3.0003104 -0.51357526 -6.6078863 -1.7849329 4.9472847 -2.4837694 9.317537 3.049763 -0.20237562 2.9636662 5.5632787 0.49872643 -7.7747145 3.3440285 8.211047 0.88102645 -0.0052861795 -2.6020892 7.6084027 6.2132936 -0.36375582 -3.5597441 0.09250775 6.2474837 5.3887506 -3.4916108 -1.8128238 3.6884248 -6.18869 0.18766329 2.8493998 1.3247347 -11.5763855 0.59321535 -0.045129195 -2.8432243 6.3770084 0.8788898 2.1343946 -5.6689305 -1.6285099 0.8607394 -5.895339 -2.9747598 2.510937 -6.832849 6.6975503 3.2179773 -1.2679204 -1.4523733 -2.3291018 -1.1034338 4.339442 -2.616416 1.9278718 -2.191708 3.3033836 2.0315416 -1.007934 -0.73966265 3.424983 -3.0445704 -0.4138057 0.41382378 6.2139235 -2.6937022 -2.9835339 2.823651 0.5414324 -0.9674147 8.817882 2.2976465 -0.674512 -3.4863749 -2.7095785 -0.4667563 0.4297967 -2.1342564 -0.86496437 -2.5527084 1.9795152 -4.2652116 3.0357866 3.3745537 -1.0729463 3.2662039 2.619206 -1.5823034 5.4729905 3.0178626 1.3798807 4.7377806 2.8042502 4.5271006 5.1973863 3.4265294 -0.77629685 3.220688 -1.0382954 -0.6062668 0.18893759 -7.47203 -4.3378687 -0.57890195 -6.355862 -1.3352585 2.2152905 -3.740695 0.60576814 -2.3513756 -2.4759014 3.8768036 -1.8923652 -2.4593089 0.8070699 0.482221 1.7234336 0.27803415 2.4673674 0.76027715 1.8326693 -3.97512 -2.901729 -1.0737653 1.6923468 -1.8683238 1.9040126 -0.0056606233 -1.2946286 1.0910609 4.9056606 1.9468035 1.8978983 2.1504712 -3.6839716 0.5404457 3.140132 -5.334798 1.3960803 -1.6215267 -0.8143633 -3.2184238 -4.656951 3.2176373 -3.808791 2.0086534 0.95491076 1.3649825 2.061653 0.15000586 1.1972493 1.1579906 0.8811805 3.6023545 6.288243 -3.1735685 3.824329 0.624581 -0.6343405 -2.595131 -2.8204188 -2.2303908 -1.1805009 3.6237235 3.6981342 -2.458034 -0.23536482 0.038259324 2.3938265 -3.5412607 2.9883113 -1.4017005 4.2331877 -4.1895823 -1.5556617 -2.959373 -1.2864007 0.6441584 0.93164885 0.7648662	N(2)-carboxyethylguanine is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. It derives from a guanine.
72551488	-2.0135977 7.4993687 -2.8778787 -4.5826874 4.3248525 -14.797805 -9.447953 4.3748655 -7.9935484 4.655238 13.264394 -13.223808 4.614084 14.5341015 10.995385 0.088916406 5.081009 1.31479 -15.293337 7.8711276 -6.46286 -7.283625 0.72729063 -12.227563 2.3668935 1.366551 1.2301611 13.479305 -3.851919 -3.77624 0.11475438 -3.962478 6.201454 5.262753 0.34435356 4.3788776 5.135296 2.6027153 -0.39743176 -2.6905515 -5.021921 3.8260958 2.8507493 -8.733288 2.5822957 -6.253606 12.707416 -6.3452888 0.6983835 7.9564834 10.109141 1.0915977 3.2914884 3.1196098 -2.9829202 1.5482563 -11.555119 -5.5388484 -3.134259 -0.6525502 -5.7360168 -0.34358847 -3.8001277 1.9872696 0.58961165 -0.972204 0.17901203 0.845569 -2.3538785 2.037218 4.188656 1.886334 -0.23865464 2.8550718 -3.1099913 -6.995816 -11.856721 14.971706 12.759207 9.367872 6.0617833 -5.4019713 1.0068302 -2.1301816 -1.1827782 -3.2712982 -0.7131858 -6.473915 14.325774 -5.7616835 -0.434384 -12.619449 -0.75807303 0.024398666 0.71023405 -0.55506784 2.4925482 0.80315804 -12.212251 -0.14810573 0.26951078 -10.113695 -11.127645 -2.230444 9.374512 3.8903983 -1.2745469 -8.384836 5.30989 -1.1026434 -5.9753084 -5.0487776 -4.6416187 -4.7223225 12.291497 -7.7496185 5.360939 -0.3593334 2.572741 10.6586895 4.7730823 -1.02641 -6.763714 -3.812518 15.318805 -12.5608425 6.1237345 11.284195 -3.8329222 2.4002273 3.9187863 1.4448808 -11.998822 -2.4122727 12.492102 9.02009 -3.4915237 -8.807755 3.5170834 9.822288 -2.9156003 0.5404993 0.53794026 6.520917 16.470543 -12.021161 -2.2487617 0.82591957 -11.685748 2.6447756 14.490588 -6.9633193 -20.725151 4.0866942 -4.1705728 2.940339 7.008798 -0.67731607 -0.31124982 -14.048096 -3.0075836 -0.61037713 -1.0729569 -5.167209 12.248905 -1.4158857 15.967405 6.9511766 -4.690506 -10.012255 -2.58629 2.0411148 11.319917 -2.2431314 3.439861 -4.086581 6.0824065 -1.0564059 -7.799051 6.1013947 8.594573 -1.8585781 -15.045936 -6.4449134 5.9987397 -1.8046114 -9.709247 -0.48476017 -2.9671717 1.5738021 9.852961 -4.0282516 0.8733704 0.48369375 -9.466083 -1.0388409 9.692376 -2.827264 -1.0221106 -1.1990869 5.7871375 -15.142709 3.6692083 4.345309 1.8360035 -1.9319122 -2.0583444 -5.5304585 10.621322 3.5144053 -1.4581048 10.46054 3.4892337 -3.5464206 6.6606545 3.0045755 -1.2490629 3.6802764 -1.7558092 -7.8625546 4.8585734 -14.998684 -12.332094 -4.299964 -9.682881 -1.1504647 8.109462 -3.6523635 0.39835554 -5.203912 7.800087 16.426975 5.951338 -3.280532 -7.209618 -1.2585746 -6.6540494 2.1332655 -0.27294928 -5.6467323 -0.5038952 -8.340957 -5.7793446 1.1305424 1.1553282 -2.6721625 1.92354 -0.6356175 -5.632415 3.1717377 2.9406445 13.871358 2.5040894 2.1910741 -6.255035 -0.9184315 6.5318418 -7.714981 -2.3528526 -9.202641 -1.9402515 -8.129599 -9.689312 4.0537276 -14.821552 -0.5915887 -0.3195148 1.1016042 0.8404615 7.843876 3.028284 -5.468976 -0.70821023 14.422537 13.493441 -5.0642195 7.1412663 11.43028 3.3617003 0.5968555 -14.453984 -10.984997 -7.1312866 12.533134 8.433003 -7.6640673 5.827926 -1.775072 11.085009 3.2331104 -0.8576419 1.6632303 10.404429 -1.1772957 3.5381937 -8.194109 5.9518633 -4.9995823 2.6536024 6.9600935	(2S,3S)-cis-delta-viniferin is a stilbenoid that is the (2S,3S)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3R)-cis-delta-viniferin.
72193670	-5.768675 11.095531 3.4106278 -2.7762926 0.6883678 -30.812546 -3.5922456 1.7114686 14.83164 5.2834125 5.9424467 -15.134936 -12.358026 22.563156 13.890089 -2.3482816 12.886114 -9.190626 -41.011616 17.755524 -10.515094 -22.499485 -10.441845 -11.066708 -8.302616 3.1996098 0.27069873 14.239823 -0.26721478 -7.9490023 2.482429 -2.2023292 9.091481 13.841757 21.59636 2.8725963 -4.754427 12.613041 4.0279813 -2.8625245 -14.819334 4.1241055 -4.897633 -6.5420475 0.367167 -1.9578493 7.6185365 2.8684177 2.4044728 31.996159 13.606034 -3.7492733 13.832955 3.4942281 15.77309 3.6477928 -12.421766 5.868906 -7.3821564 -2.8359377 0.4164815 -11.539511 -2.0728357 6.831979 -6.29491 -2.0833755 5.4372387 8.996997 -3.489532 -5.0279975 4.710268 2.8935914 -10.51473 6.4688325 -1.852202 -12.104189 -25.490095 24.966026 6.940148 9.642169 -8.215497 -13.099954 -4.8590207 2.6917377 6.554527 -2.8151793 9.712818 -0.4664653 17.5282 -9.360756 -2.2809138 -8.700433 -1.9242694 1.1944488 1.4938959 -4.5445395 10.440668 5.7065945 -3.8646126 -4.0990314 10.143673 -9.692964 -22.691122 -1.4968888 18.04679 7.0497437 -0.66624236 -0.94853187 4.6912193 1.1433511 -13.411454 6.596619 4.4981966 -3.3624132 25.103096 -15.860523 -4.6677513 2.7429693 15.427766 16.109163 16.068481 4.206008 -18.901554 -7.6688414 13.622433 -28.295439 22.074457 14.003018 -21.567572 10.381824 1.0355079 6.0826807 -20.25572 16.735144 35.924187 12.106164 4.892505 -8.543495 19.23978 23.83617 -12.888157 -3.1811883 3.3731709 9.756304 34.851154 -11.939973 -10.542573 17.631918 -21.421688 2.757041 20.412582 0.86813474 -26.072483 6.790613 -6.308607 9.758198 26.74285 11.092326 19.504065 -14.155051 -21.956045 3.3405871 -9.589605 -4.4323 16.804663 -5.980958 43.40928 12.791549 -12.494345 -5.5440435 8.241067 15.560103 15.211613 -6.075657 -1.5120606 1.3369732 16.55144 13.258353 -6.579595 4.0727606 -9.100894 -0.7581289 -21.238512 -4.1567864 4.4175777 -8.142581 -1.0624803 -6.0726056 3.053969 0.10211018 12.361822 5.141748 2.6501796 9.071543 -7.210441 7.8677626 4.8870506 -1.2926655 -0.21624446 -0.2008943 4.4536057 -9.585255 8.272306 18.016571 4.695628 -1.7651551 -5.6764503 -1.6340295 4.5337014 11.152696 0.29957926 4.024618 -9.412347 -4.636931 -2.731577 10.634676 -1.9734223 7.123303 3.4641294 -12.328225 -0.72143435 -12.399308 -4.8252497 7.7927957 -9.505768 -13.962422 -3.0120854 -1.9084072 8.53619 -2.328229 5.8113146 11.756562 6.993624 1.2853724 -8.950299 -0.47047827 10.945095 1.1621766 -15.358141 -9.800856 -4.3847876 -11.170298 -8.834725 -1.4904523 13.05482 1.6636493 5.0999813 -8.45282 -5.0385594 -1.6149834 5.383545 10.63626 -3.6378002 8.58688 5.097381 9.851307 3.0799317 -23.377296 -6.4349008 -1.8731734 -9.532394 -10.938467 -1.763933 5.0522966 -6.693565 -3.905582 7.2115307 5.224553 11.11712 5.326068 5.7702923 -3.0577493 -0.27164623 11.899672 26.88328 14.959895 4.1978846 -1.8501835 10.103782 5.3248467 -8.328403 -11.313824 -3.1913614 6.4098577 16.694143 -14.771956 -4.7690825 -6.4945116 22.093348 6.9782033 2.645314 -5.5036755 26.892403 -3.687959 7.519976 -19.562504 1.022936 -8.026308 10.962535 7.9253273	7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl]isoorientin is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoorientin.
5590	0.45005125 0.076904505 0.65042686 -2.318103 -2.7329836 -0.39476788 -1.8385055 2.699521 -2.6520977 4.3029823 4.710493 -2.5092313 1.2336217 5.704798 2.2035487 -2.2382479 7.0647974 0.7123405 -7.7664714 1.453768 -4.9414635 -2.3241553 0.3551491 -8.082979 -3.9307792 -1.9967759 1.2581495 9.946286 -4.2293367 -2.721067 0.5669993 0.63187724 2.6029062 6.2638125 2.6125493 4.154974 4.1486783 2.523672 -2.522141 0.5511858 -1.3321795 1.1954503 1.4333754 -5.003917 -2.0301762 -1.570158 7.2164774 -2.2851753 0.4860496 4.536689 4.707809 0.5055529 4.689986 -0.14654863 0.30615214 3.0026145 -0.36961663 -3.7228694 -1.6470861 -2.111449 1.7843388 -3.0306578 1.5933226 5.254788 0.5695244 -1.2839214 2.0828435 -1.5201242 0.9342698 2.0597363 -1.6348519 3.0646968 -3.5179963 4.774888 -0.051163197 0.6353176 -4.344234 3.9940567 4.027244 1.8738501 0.28661764 0.6508758 1.915458 1.547776 -0.024837833 -2.336747 2.9297054 -0.27128205 8.112996 -1.7674432 -1.7349488 -4.5989003 2.4662046 1.6832727 1.9552728 2.6900377 2.6698527 2.5127177 0.18265268 2.5739393 -0.64265907 0.5067438 0.17202446 -0.6360585 -0.39101374 1.3698754 -2.1498709 0.64062804 2.9747355 6.546176 -5.263821 -4.5596657 -6.752748 -4.2692895 0.08550657 -0.9260714 1.1948085 0.81734955 -0.04144223 4.7906914 0.5065801 -0.030233622 -1.5675988 -0.930224 1.1856711 -6.88569 5.333179 5.1586957 0.114154935 6.000055 4.6997647 -3.4431114 -5.218545 1.6258088 1.8915207 2.3611827 -1.8411884 1.810844 4.017912 2.3212152 -6.8444057 -0.9606773 1.2615663 3.3208137 8.620508 -9.755402 -3.3244805 4.1977406 -5.926336 3.191748 4.1995873 -4.6272306 -7.634487 4.230263 -2.0076277 1.1712542 -0.11847108 2.9186094 4.870115 -3.8125691 -0.6851951 0.41931957 -4.6231227 -3.5535989 1.2008047 0.8332539 7.3144135 6.5679283 -3.7646148 -1.6387033 3.917528 3.9657848 1.9212257 -0.89611864 2.3052497 -4.571726 5.7242517 3.8308794 -5.40871 -0.2363059 5.691886 -2.344575 -2.6613693 0.22694696 1.7219758 -0.5033746 -2.8159814 2.4901996 -1.0503871 0.84824073 3.319233 0.5299839 -0.064667545 -1.4423647 2.340327 1.3774221 -0.3204254 -2.612878 0.8070786 1.7931099 -0.6175922 -4.501851 2.085955 1.9422481 -2.3928993 1.2495103 -3.0174732 -2.1390066 3.0936246 0.9438271 0.92318517 3.572303 0.1312409 0.38780525 2.4297953 3.2500095 -2.908885 4.5078874 2.434888 0.6756953 3.492427 -4.9607754 -4.3720818 -1.3682761 -7.791774 -1.2942827 2.142811 0.5386669 2.2008235 -0.72740793 1.9267695 6.8682156 0.7773584 -1.6932464 -1.3387431 0.19430313 0.8526734 1.1002663 0.59548986 -2.3018513 2.0060608 0.080748215 1.9507346 -2.4967334 0.70440364 1.7546513 2.8100035 -0.599213 -3.9667807 2.1929069 1.1413728 6.776829 6.406292 0.82941747 -4.118035 -1.2587498 0.84576535 -4.7824826 -0.4774971 -1.7497841 -1.3145201 1.3704082 -4.390794 -1.8098712 -1.5542761 -1.0912645 1.0019498 0.056082096 2.3977332 1.3121748 1.0079805 -2.8045225 1.1227503 3.2692916 7.997859 -3.0908496 -1.8394998 2.7980578 0.84604 -0.38454932 -6.933454 -4.3071384 -7.877484 2.1261039 4.4560647 -1.7798185 -0.53126764 -2.1793418 5.8200016 3.4977617 3.5402186 2.6560993 8.70285 -3.8900306 1.242026 -6.5189133 0.20452744 5.2023163 1.0057893 1.8855416	Triton X-100 is a poly(ethylene glycol) derivative that is poly(ethylene glycol) in which one of the terminal hydroxy groups has been converted into the corresponding p-(2,4,4-trimethylpentan-3-yl)phenyl ether. It has a role as a nonionic surfactant.
86290043	3.1246324 8.001993 -4.800353 -1.7944871 -0.045332015 -4.2964144 -9.368531 4.495207 -2.192618 4.2334375 5.1573806 -7.973167 -2.090789 11.222408 3.034748 -0.90688956 5.637425 -1.1722422 -11.526752 5.075235 -6.7396994 -2.464364 -5.366145 -3.190913 -4.0524173 1.4831711 -2.673225 9.485441 -1.0023632 -4.8717146 1.5097733 2.0110984 3.6578236 5.6006484 6.4424157 1.6641961 -0.34398788 3.8332117 1.4325942 -2.2204597 -4.1995397 2.61238 4.3989406 -3.0321968 -3.030179 -2.0154145 7.1578484 -2.8361685 -0.2459601 4.529809 6.5291996 -2.8736935 3.0988393 4.453843 -0.6355783 0.41520253 -1.0537832 -2.5550334 -5.55106 -2.2980494 0.9477267 -2.4226663 0.29296416 4.2921906 -4.5554175 1.2660649 -1.5476145 4.7405324 -1.8664141 1.4966226 -0.64743173 2.8887837 -5.5332108 -3.4313307 -0.6292413 -1.7915322 -3.9739454 10.056606 7.3527813 7.986449 -1.8541135 -3.9494934 2.1195931 6.0782895 -0.34472468 -2.7641919 2.7664855 -5.189701 10.042305 -5.6482725 -2.2423925 -6.5403113 -1.2077136 0.65017205 -1.9520217 2.882212 -2.200796 0.15806416 -5.539305 0.39515328 -0.42480454 -6.770337 -7.1839786 -0.89490217 5.9090323 0.115359135 0.87347955 -3.9690309 0.027034149 2.8933098 -3.5092623 -1.3496753 -2.9576375 -2.9141366 9.87789 -6.3355584 4.523377 2.3050573 5.741851 7.3321996 2.167035 -0.7135152 -10.128515 -1.2520242 8.434614 -7.9445624 11.421574 2.0921435 -1.5457368 3.2398207 6.440754 1.9365506 -10.788007 4.7508564 11.952904 2.51702 0.4042022 -4.1790113 3.8797162 9.308263 -0.8490982 -1.3367593 -1.124897 6.6078806 7.9886246 -5.1051483 -5.18772 8.560028 -8.5131235 1.9486729 7.653112 -2.461348 -11.787252 2.1261213 -1.6779921 -0.97304285 6.350553 2.8866863 2.7420583 -8.856178 -1.7961569 -1.2740946 -8.839626 -3.3499453 1.2915866 -6.268002 12.225291 5.9358096 -0.9795039 -4.248244 -3.471476 -2.9589014 8.26165 -3.2305117 2.3273542 -3.5672214 0.5843686 0.31224427 -2.5636053 -0.2607917 3.6636019 0.47263542 -3.187284 -3.227915 5.9263577 -0.45083842 -4.2648554 -0.358923 -0.4958295 -0.23202325 10.40646 -0.14818448 0.2171629 -3.735735 -5.5799036 -0.8498467 -0.893095 -3.4196 0.8339732 -0.7431585 2.9806635 -7.3481445 4.1184535 5.3462405 1.0420644 4.4430947 0.6080427 -2.72081 6.6084557 5.517536 -0.012425195 6.9895706 1.5145395 4.895689 4.3553076 3.874163 0.4845022 1.3604512 -2.193172 -1.4926761 3.4663796 -13.221548 -5.376246 -2.0292802 -5.6356273 -3.5767605 3.5301166 -6.3360567 1.7149945 -2.664764 -1.6822724 7.231506 4.1126356 -0.88559115 -1.0214863 3.196179 0.21881056 0.584216 3.5601544 -1.7170056 -0.85560954 -8.01731 -5.1995645 1.7043307 -2.7472463 -1.8856914 4.204713 0.71183646 -5.5109296 -1.5740412 3.1147623 3.3370628 6.3160768 -0.25210434 -2.3867962 4.428727 3.3747206 -7.9418263 0.5814457 -7.0131454 -4.079993 -0.13331945 -6.9595385 4.2636623 -5.6521277 -1.6158559 -1.3091097 -0.0837167 2.2020485 6.3412 1.2299364 -0.1532126 2.3407514 5.0189924 10.819195 -7.3702765 2.5884857 1.7751434 -1.5190895 -2.1634152 -5.524719 -9.737012 -2.3396628 5.0853653 2.6168478 -7.8656917 0.8868754 -1.545594 3.129517 -1.8933625 2.9526553 0.30701804 6.409327 -3.7904558 1.0187774 -6.740469 2.0842671 0.96719575 -4.145949 3.2450898	(5,6-dimethyl-1,10-phenanthroline)(1S,2S-diaminocyclohexane)platinum(II)(2+) is a platinum coordination entity consisting of 5,6-dimethyl-1,10-phenanthroline and 1S,2S-diaminocyclohexane moieties bound via their nitrogen atoms to a central platinum atom. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.
72715802	-7.3565955 31.423689 16.50198 -1.1662765 5.1821036 -78.037605 6.8576856 -1.6394007 47.977184 15.006481 -4.6822004 -20.532436 -42.249012 34.008717 21.424416 -10.947086 21.785652 -31.10386 -98.79841 45.219006 -23.550112 -55.62965 -42.4895 -19.231606 -38.968113 11.37103 4.823806 24.347225 6.5919857 -20.758505 9.06248 -5.3994913 11.020651 34.01477 71.5604 -3.9690788 -20.761593 41.772453 5.418589 -1.4862835 -46.204254 11.165311 -10.279291 4.056706 -11.209121 0.15961817 -5.4830213 27.26314 -1.7715468 83.37149 25.756237 -12.50039 38.638687 1.1545596 58.701523 2.0506046 -16.019926 35.33636 -15.953813 -7.746949 12.321188 -29.572624 1.1571914 23.882633 -20.322098 -3.8396065 13.54447 17.355078 -4.059208 -31.612951 0.69205403 18.231262 -35.265274 20.823067 2.1244087 -25.856016 -64.62769 48.487514 -5.604459 11.125097 -34.272655 -26.11129 -18.198275 11.055503 20.147497 -6.1031537 36.239372 10.346682 30.693682 -16.396421 -4.096625 -2.506707 -3.377435 6.675321 -5.9972515 -23.354837 30.02382 12.893692 4.1066246 -12.718599 37.6181 -2.815761 -51.661213 -0.43361235 37.687294 20.324991 0.5223005 5.745919 6.574091 16.85957 -27.831411 27.13622 18.858679 -9.424882 58.783768 -37.463844 -18.147085 17.368412 41.753204 30.805887 40.080307 15.027103 -48.766926 -13.213664 21.845676 -81.40301 62.029552 29.268402 -50.267002 29.909658 -0.30429807 9.569133 -43.13556 62.56248 85.02573 20.980986 23.018805 -12.937253 54.397617 53.497627 -36.530994 1.2434795 15.9262 14.192766 86.19078 -25.498436 -32.894283 63.924713 -52.05953 11.351954 38.987076 17.826725 -34.15477 13.125583 -5.2032676 27.75121 72.87376 39.94574 75.60855 -17.032913 -69.34073 5.5548706 -31.802366 -0.8382897 24.091234 -8.609159 112.733765 28.494057 -38.74675 -0.8192935 32.344093 44.41233 29.523193 -12.38873 -12.544959 3.9087636 45.666164 43.85572 -12.486587 -7.7944684 -44.60588 10.102776 -38.558174 -2.2530255 5.5802336 -15.823546 15.221854 -33.452896 13.4582405 -4.6295505 24.089918 23.101795 7.3307285 28.291279 3.0152397 29.230186 4.229539 3.5329444 8.405058 9.094119 5.920407 -4.32812 23.306904 53.674305 23.710234 -4.638343 -15.330512 3.5360856 -3.6454866 33.477562 6.886003 -11.330431 -32.974792 -19.730501 -22.656528 31.714886 -6.200644 2.522494 17.386908 -26.799305 -11.180124 -9.2986765 2.748136 36.413334 -17.157255 -40.961575 -40.02661 8.813975 21.81289 16.341429 1.9540924 11.091336 14.089282 7.368282 -11.1290655 4.9070506 48.407764 -2.5018625 -54.247375 -23.759415 -15.164014 -8.577199 -2.1902487 -6.431515 35.600403 11.53642 6.051302 -29.070253 -7.837001 -9.139608 12.8021555 11.751864 -26.644241 23.05751 29.344473 34.255974 -0.8598114 -61.443806 -27.268078 16.353127 -31.397709 -23.665098 11.295023 -4.5676904 10.945384 -18.195892 28.877663 18.164509 36.834465 -5.9036393 2.7605772 2.4834762 2.8024266 0.46159804 62.00758 57.372562 -4.9345846 -28.57024 27.515434 23.947409 5.7789617 -17.294924 5.2509246 -0.3311622 39.846146 -34.53714 -24.643406 -18.961779 48.49307 13.901391 13.243465 -19.91888 67.731026 -5.002928 19.385408 -54.4818 -8.496438 -16.728476 30.471327 14.2734165	Alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpO[CH2]3NH2 is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.
16019974	1.9470034 1.6886086 1.1995218 -3.788519 0.36785424 -2.450476 -1.4651768 3.1807597 -3.1962395 2.0241787 3.0398514 -4.2810836 0.6242358 -2.1279776 -1.7723423 -3.2481053 -0.85372216 2.0344222 -3.9756334 -0.507352 -3.6522512 -2.5295632 -0.3093562 -6.733167 -0.7861195 3.9916475 0.71538633 3.8913257 -2.7934148 -3.6816273 -0.6298037 -3.7794065 -0.10771762 3.56819 2.957399 2.6633172 -2.2381332 7.277651 -0.8218035 5.29862 -1.8976829 -4.6003923 0.47107646 -0.97699517 -5.1114655 0.48826787 -1.231801 1.1718786 -0.49647945 2.7503545 4.0224066 1.6847928 3.2734077 3.9456239 2.3297625 -2.9902656 1.7405555 -1.8549846 -0.08768463 -1.1882825 -0.5318345 -5.254523 0.3821 5.848676 3.0261655 0.3319619 -0.12526758 -1.1435614 2.0816486 -1.31469 0.34545898 -0.66491085 -2.9525015 1.7909083 -1.8805566 -0.34958243 -0.38359857 2.0419273 0.1562097 0.37928438 -2.997009 -2.2120621 -0.23871374 3.2601998 1.1418252 -0.18534216 0.95924467 2.3604546 4.5391273 -2.3735943 0.9082527 4.296569 2.0268133 -0.25687984 -0.12599187 0.0171493 1.1079861 -0.1427325 2.5723262 3.1363177 2.6758995 1.68832 -2.5651474 -0.6294948 -5.2182837 2.8352444 1.0010866 -0.071358755 1.6693237 4.4483724 -2.3733554 2.7664964 -4.264104 -0.81664705 0.711185 -0.2518927 0.5694268 1.3858678 3.058411 4.339439 6.276535 1.0976634 -3.4533937 -0.9338182 1.168706 -6.55615 3.2569108 4.951734 1.3108708 2.691942 5.9059086 -3.7855515 -2.4567401 2.0070186 3.1135535 -0.5023558 2.745437 1.1501378 7.5798655 -0.21543726 -3.158227 0.70653397 -0.18520373 3.1764297 5.5835156 -7.4072566 -2.3268425 5.1795325 -3.1580245 1.3090461 1.1640028 0.21135429 -4.1253247 0.8092265 -2.4672122 1.3661249 3.5681849 4.8385835 6.9635563 -0.19330901 -6.0500183 1.511622 -2.8110123 -4.205186 3.773688 -0.91937816 2.7581758 4.7460613 -2.9917498 3.9586222 2.0823379 4.4005523 -0.5902706 1.0552636 -0.9952297 -0.47135156 6.45971 2.911788 -5.105395 -6.9387383 1.7900718 0.80583787 -2.4740365 1.2681268 3.74859 1.6884392 -1.8647023 0.9843183 2.2804964 4.996843 1.9391489 6.8784056 -1.6251519 0.05720897 -1.6955304 0.69916713 0.82858014 3.8181539 2.3811107 0.14276327 -4.263203 -0.69746476 1.8661606 2.9869583 0.0016235933 -3.7960637 0.888019 0.72288394 0.32720244 1.168527 -2.667887 -0.6094136 2.538013 -4.5956225 1.3671273 -1.2354802 -4.498644 -2.0694993 3.8404255 -1.191509 -1.5780396 2.8147893 -3.2513058 2.946016 -9.2364025 0.7843441 -1.5650569 0.18162295 -4.013178 2.7973614 -0.3116331 0.8741927 -3.3187022 -2.61935 0.9463758 0.6464661 6.079955 -0.35767224 -1.5907328 1.0459828 0.35192886 -1.3101362 1.3111209 -1.1466829 2.0023608 0.71030384 1.8742399 -0.21755528 -2.3404346 2.9791255 3.7474623 -0.39486814 -1.3024668 1.15011 0.5932441 -1.2361491 3.5984995 -3.3755252 -3.2915843 -3.1767378 1.6422544 -3.1774502 -0.23476341 -2.3039958 2.4340568 0.7365565 -0.08644855 -3.7327533 4.2853765 -1.6184176 -2.8546011 -1.6356581 2.7905452 2.6046932 0.20690101 4.460425 -1.0576913 -1.8167434 2.3871527 -2.3122914 -3.1823924 -0.5803673 -1.6307303 -1.9942653 4.5814104 1.8031577 1.3422836 -0.84439933 3.0804338 2.3094807 6.1079464 1.8935263 3.2843957 -0.4368825 1.3403777 -4.3668485 2.3337483 -0.052375644 3.052683 2.9690483	Undecanoate is a medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. It has a role as a human metabolite. It is a medium-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of an undecanoic acid.
9928112	3.519781 3.823146 -0.9936491 -2.6288917 -3.5062892 -2.8152158 -5.073732 -1.5033839 0.2833926 4.395387 10.264432 -7.0672054 -1.2107809 13.132704 4.8547997 0.37495092 11.967256 0.09404273 -10.012091 4.1467533 -2.1420386 -8.701846 -4.0080795 -0.069471925 -4.708921 0.31271333 -1.9989421 13.65015 -0.5328675 -4.8002987 3.513776 0.71218354 0.18633027 5.457306 7.977092 -0.04144737 0.13538945 3.9067187 -2.678537 -2.840925 -4.433609 3.778682 9.543873 -7.138284 0.2365513 -3.9979317 3.7808976 -3.7868326 0.45573997 3.887879 6.326465 -4.521024 3.6971729 1.5210147 -0.31848156 8.753175 -3.6919608 3.6507583 -2.9044385 -1.0456034 4.163801 -5.478412 -3.6007798 11.297676 -1.7662241 -4.1250467 2.7154043 3.2082467 1.5568442 -0.35354054 -3.9269345 -0.83076155 -5.2819138 -0.43902022 3.2628222 -3.8953865 -1.6605082 12.128083 5.8310018 6.2408185 -2.6282635 -2.03271 -1.0876453 5.758183 2.248918 -5.65782 1.2531214 -7.0850725 12.899178 -3.63142 2.3741422 -3.785518 -3.3119845 0.98026556 -0.26086658 6.700818 -0.56704897 3.576646 -4.3762856 -2.0793884 1.8772997 -11.931284 -7.197975 -0.3061611 5.707122 6.1882234 -4.5679283 -9.482985 -1.9138734 5.717445 -6.734985 2.8710449 1.0564597 -1.3406492 8.802375 -5.496792 0.5993716 -3.3733613 4.4626617 7.611975 2.2805262 3.451075 -3.1866646 -0.7548015 9.778084 -11.302052 8.960873 2.7227166 -3.3359494 7.12179 0.9813318 1.7108864 -11.024445 2.445063 10.248999 5.410726 1.6397951 1.5651693 6.958447 7.9598403 -4.9802675 -1.1971902 -0.86904097 3.9976923 2.8106334 -6.9950905 -6.030481 3.9666111 -5.005289 -0.2345971 -2.0059469 -1.5879205 -10.363275 4.3395767 1.7620068 -0.39806557 4.1546106 2.5130088 4.579775 -6.2335835 -3.6288218 1.6394798 -4.2540326 -3.951374 -4.505814 -0.772713 10.254917 5.0609894 -4.808469 -5.0885696 0.7707867 5.7380056 1.3788191 -0.5044785 -2.1730573 -3.0246773 -1.7051873 4.8083215 -3.7114146 2.2756107 -0.7811282 1.8004043 -8.139823 -1.217973 4.930538 -1.3278972 -6.8880773 3.4477427 0.69644 2.7697852 5.7103 2.649817 3.5294907 -5.085953 1.0420598 -0.4473247 6.2989607 -3.9734678 0.89257497 2.3316097 4.3248057 -0.34938306 4.077917 7.653081 2.5472555 2.8545232 3.3153672 -0.85071915 3.3203087 5.4312615 -0.94657314 0.97796154 -3.9456835 -6.253391 4.076836 0.8034375 0.5429521 -0.6523303 0.058890358 2.3489928 6.4309273 -6.915235 -4.3868647 -2.2562242 -1.7859869 -7.082107 1.1237831 -0.73620576 1.4998502 2.844202 0.457238 3.258686 3.2491426 -3.5342147 0.5512693 3.076369 -0.12956423 0.494989 -2.3988354 -8.49782 -3.083931 -1.7347921 -6.423597 1.2708722 -4.6819344 -2.4490561 0.8624087 4.3205085 -3.830127 -3.270705 0.8675092 3.6024282 1.2066727 1.2993841 -1.3422441 5.498494 3.6654463 -4.836611 2.0082068 -2.794201 -6.920369 -0.17334968 -6.0614433 1.7800915 -5.7001576 -3.537815 -0.07954817 -0.58091086 4.1751113 0.76903516 2.4144964 -3.7859902 -1.7455701 10.237008 7.351517 -3.1873646 -0.2910691 4.2198844 -2.110481 -4.559127 -12.698036 -5.47362 -4.65626 3.9962687 1.4178133 -5.8780293 -5.8263416 -0.44489723 9.253828 2.892624 3.845405 -0.5349679 11.806965 1.7556915 -2.983989 -10.205511 0.8281851 -3.8359911 1.7687423 6.9239197	Strongylin A is a sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. It has a role as a metabolite, an antineoplastic agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of phenols, an aromatic ether, a sesquiterpenoid and an organic heterotetracyclic compound.
122391321	4.942033 20.559387 4.4003596 -6.8902287 5.6516175 -24.846071 -2.970074 14.563813 5.7872014 14.003337 15.801486 -14.010017 -0.8192067 9.45091 6.8884153 -8.848683 8.482798 -2.3351257 -33.73412 14.236653 -18.848505 -18.197184 -20.082245 -16.640877 -16.744081 5.9543514 5.223971 19.339687 -7.265265 -14.921201 -0.3612314 0.7160842 4.4765067 15.681724 20.326681 7.7007055 3.9814203 17.978981 1.2941782 2.4442103 -11.625403 1.9288245 -5.2303057 -8.697966 -18.772318 1.0776665 7.3039083 0.71339345 -2.0586848 10.340859 19.838823 -1.9301598 11.911312 11.50975 18.128527 -4.2801948 2.2569263 -0.5167677 -8.176309 -14.316364 4.710364 -11.115918 12.1486845 16.646418 -7.262681 -0.3040048 6.351513 1.7241093 5.849636 3.4159734 1.5712001 9.110724 -22.654192 8.860645 -1.5270435 2.0327702 -19.344307 9.995857 5.8065577 5.576738 -8.666942 -9.721499 -1.9980847 8.756537 2.7371602 -2.705591 11.372898 5.86641 16.273746 -9.9732 -5.199932 -2.2279725 7.943876 4.7131743 -6.478587 -1.0991447 15.298333 -2.914248 5.333687 1.9951329 10.543677 8.19058 -12.648953 -2.7552319 -0.49667847 -2.116898 1.3483661 0.15898159 7.7340903 21.4705 -17.897537 -4.3768477 -12.752561 -3.6436632 13.511526 -4.2768097 -3.938501 3.0132232 12.776596 14.737198 17.019676 -0.91282976 -23.754347 0.25594917 10.861109 -22.06818 29.911547 14.8341875 -5.0431995 21.105232 12.195178 1.7041008 -19.582153 20.588812 27.879185 0.84258664 7.091987 0.064778864 29.450626 18.518867 -2.2925258 -4.902613 4.635871 17.708439 27.526257 -24.97725 -7.878212 26.084541 -24.630636 4.6457014 15.596643 0.16232495 -24.700117 5.134294 -6.6772685 5.199521 20.70464 21.404076 25.776552 -13.476228 -16.071005 1.0689943 -22.020033 -10.479656 8.740776 -11.2307 31.224054 12.839379 -16.768343 -2.3203745 7.026988 12.617244 12.460933 -5.751352 0.33553815 -7.060873 25.20999 10.675182 -2.2222648 -3.9110408 0.9772846 -3.72946 -8.568303 -1.5864305 15.542892 1.7817703 -2.1346207 -4.235405 1.6366987 -3.0727193 16.17279 12.0416975 5.263347 -4.6463523 -4.3346286 8.40308 4.6688356 -4.4290686 -2.8119745 -1.4088358 -7.4332676 -9.9761715 12.95299 17.856283 2.2661679 3.1624238 2.9983368 -4.014442 12.118859 13.449687 4.0466046 5.4354396 0.12752065 2.8700504 2.4532027 11.8061695 -5.487837 8.728288 13.119635 -1.304171 -3.3334942 -7.577462 -9.376159 9.155372 -16.471949 -9.298079 -5.7511897 3.5398715 2.502653 -2.4650178 -0.19443211 12.907731 -8.057513 -5.702247 -0.9659222 2.0539434 16.584316 -4.5897417 -4.7353096 -6.3114104 6.114785 1.0851551 -2.110131 -5.5504327 11.793962 -2.0264788 1.1457243 -8.754131 -4.3371735 -0.88455373 14.761154 7.551324 5.5495057 1.0550984 -2.1936336 7.5553327 4.9893203 -21.143044 -5.5505176 -2.9541364 -4.216025 -11.567039 -5.076258 -1.5645036 6.2245893 -2.7469873 10.504257 4.167223 9.300713 -7.1696486 -0.54004854 6.0754147 14.264889 -1.9945226 22.84545 6.98709 -3.2052426 -12.711937 -0.3162981 3.0218832 0.17207536 -4.56509 -8.346289 0.32874328 12.861071 -11.659165 -0.5116698 -6.2318125 10.231003 -4.3611493 15.017655 -4.391298 15.4995 -5.4231453 2.1341054 -18.687592 -2.5669475 9.064968 7.9374056 7.322901	Anhydromevalonyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of anhydromevalonic acid. It has a role as a coenzyme and an Aspergillus metabolite. It is a homoallylic alcohol and a hydroxyacyl-CoA.
6602379	-4.8816814 5.228658 -0.9986966 0.3386914 0.96390253 -16.698114 -2.6632588 2.042836 3.658399 5.9190006 4.1251464 -9.274 -4.5817356 10.13478 8.767373 -5.34409 3.7621338 -4.8494897 -22.441488 11.448043 -9.79286 -8.166223 -6.2187595 -8.253046 -3.5884552 -0.02568999 -0.34635988 8.143029 -6.3328176 -7.447153 -4.660239 -0.90733516 3.480544 9.569016 7.3896675 4.143546 -3.5831406 9.34272 0.39532208 -0.11031699 -6.522012 2.422004 3.721248 4.951627 -7.4472723 -1.174294 7.9066772 -0.94185364 -3.3269377 13.423358 6.713728 1.592921 10.696364 4.799237 5.6880608 2.5648754 -8.878675 1.6085846 -4.54069 -3.5344086 3.5317662 -5.9024353 0.40221155 3.9816787 -9.150867 2.3663826 -0.21828018 1.8104377 -1.0111961 -0.1197942 2.3942676 2.5338414 -4.4783983 1.1559825 -2.3274856 -6.119574 -13.283987 11.137151 5.1386776 9.420719 -0.37787366 -7.0168195 -1.1137694 4.9377785 -0.74305856 -1.933521 2.357842 2.4662921 8.478456 -2.5195444 -0.8046859 -3.7289865 -2.5792308 4.018159 1.706571 -1.4748561 8.235175 -1.7091308 -4.765423 0.4483481 -2.9322398 0.9277981 -12.260304 0.8940972 7.879523 0.96436954 -0.35645425 -2.093436 3.1514723 4.289134 -10.439689 1.9410365 0.05334112 -4.285195 7.948549 -5.381878 2.9308786 4.4507117 4.0295067 12.38932 7.4784307 0.7502865 -10.809103 -6.7564645 8.928333 -11.156248 12.636932 5.2621455 -4.248034 7.0829287 5.833579 0.55236197 -8.114346 11.630173 12.025907 1.1082286 3.9926815 -7.2924733 7.8986855 9.487581 -8.946478 1.6332078 2.7444532 3.580483 23.288378 -4.8442483 -8.164509 10.225494 -9.704534 1.9902759 12.923352 -5.2493243 -7.6717906 0.8150533 -1.7225531 4.9198704 10.352463 4.0709414 11.629144 -5.5575614 -10.617126 -0.07698733 -10.223462 0.9912376 5.096972 -5.2722807 21.407883 5.5666103 -7.662472 -2.1418645 5.655123 5.5575514 10.450806 -1.4008529 0.40005055 1.3584347 12.994339 9.520942 -3.9656758 -2.860572 0.40312716 5.2648673 -6.1886744 -0.6530251 4.3940315 1.6474622 -2.4708421 -2.4565187 2.4743915 0.2371086 10.932365 4.267527 3.4211547 2.9786117 -3.5416749 1.5436157 4.108733 1.5413638 0.34773862 -1.6183492 -1.3459578 -12.229559 8.058378 9.005968 3.9025507 2.0963805 -1.1441836 -2.1891859 6.332585 7.875057 -1.9445367 4.191714 -2.9420607 0.86784923 2.3066862 6.835693 -3.7727363 2.0250194 0.7693688 -7.2601666 -2.876853 -6.2601824 -4.998748 4.0547767 -9.059306 -6.478854 -1.0084381 2.0315897 4.4199705 1.732127 3.8164861 9.698634 2.7025266 2.849637 -4.535359 -0.72768563 6.064857 1.1963634 -9.6389475 -3.7775629 0.4863366 -8.7223835 -3.1921105 -1.1126297 1.4029601 0.86551416 7.260245 -7.3566813 -6.313773 0.37500897 2.3423648 8.087147 1.8690736 2.0797043 -1.5655018 3.923677 3.1648378 -12.357838 -3.8549795 -3.2778993 -2.2082772 -6.50196 -2.3216634 1.663623 -4.2290316 -6.8550334 2.8367803 4.5191174 4.9735856 5.3258953 0.8206959 -3.027274 0.9622911 12.842655 17.02189 2.36463 2.5998435 -1.7752136 4.8350973 -2.6191583 -7.2066927 -7.3478036 -5.075701 6.488765 13.472684 -10.045457 4.152661 -1.7264681 13.220843 5.037249 9.61857 -5.727802 15.529081 -4.3350673 2.5246968 -8.140695 0.027845055 0.8955176 9.573317 4.0870004	Sulfoglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing an additional sulfo group on the indole nitrogen. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a sulfoglucobrassicin(1-).
44224057	3.653156 4.3697634 0.62135553 -2.7481983 -3.372265 -4.365404 -4.6086655 1.4772309 -5.621568 5.3238406 9.125501 -3.1346662 5.014551 3.1592972 2.443935 -4.328285 5.9635715 1.5752162 -7.692523 2.0665774 -0.110911995 -3.2244635 -1.8240924 -3.2302897 -5.3956304 -0.44474006 5.2190623 8.318006 -2.1402965 -4.5418673 -1.6557077 -0.16971344 -1.875455 1.99882 8.96642 4.78095 2.4461918 -0.56642354 2.6147113 1.3801796 2.4774332 -1.3591915 0.008995015 -0.9523241 -0.38679442 4.347842 0.40990007 -1.4859322 -1.5410545 -2.2781434 4.3512516 2.2685225 0.5063739 1.5256269 -1.0850579 0.2654656 -4.3107333 0.5888667 1.7117901 -1.7310561 2.4834008 0.45027247 -1.7116609 2.8569233 -1.4260657 2.6764157 2.4530652 1.5227643 4.3113513 -6.5162134 5.5090413 -0.016322624 -4.5852914 -0.42160565 -2.1670454 -0.53399086 -5.5491047 4.019778 2.4554272 4.6274967 -2.210561 -0.5184779 -0.08863639 5.750789 0.27358237 -1.132536 -4.8818183 -2.853561 3.1249309 -1.2776585 1.0031435 1.2389747 3.554156 1.3236372 -1.7223303 0.20858702 -0.25186467 -1.19722 -2.115351 -0.13246256 2.6554918 -1.8685603 -2.6334746 -1.3018143 -1.9281633 2.899993 -1.4776617 -0.42787838 2.978692 0.61013806 -2.3410888 0.051435918 -6.332089 -4.0199523 -0.7945038 -1.2156224 -3.6455624 5.216263 2.2562866 5.033922 4.863827 -1.8270948 6.1858077 -0.0034584105 3.7396677 -7.7865615 5.0082297 3.1306787 -1.8653599 2.4765918 1.4816772 -1.5649991 -3.712455 2.3212724 1.9962088 -2.5540814 -0.20705119 -2.2856388 5.9517474 4.249738 0.6591984 0.2824624 1.7494951 2.6729374 3.1643562 -7.846048 -3.2779334 3.297764 -1.7358526 -3.739079 -2.4636195 -0.627193 -3.7352402 1.3722243 4.0411997 -3.0665123 -2.542376 2.3311763 5.8330727 -1.2121093 -4.5508947 6.0144825 2.6009135 -2.0614123 4.221567 1.0601468 0.44687948 6.111098 -2.230323 -0.6739172 -0.86921585 7.256628 -0.9183248 2.3513286 -2.6498282 1.8815588 4.3427725 0.8376671 -0.7895421 -0.9369286 2.1152024 -0.8232415 -5.10602 -1.6593187 -0.0041300952 0.14450955 -4.819806 -0.20396563 -1.374666 -0.42343217 2.893622 4.2891493 3.853628 -1.751093 3.828409 4.1009436 5.7820277 -1.8167132 3.5520756 2.5481222 1.908717 1.5562311 -0.018163286 0.032623142 -0.5230336 -0.8524225 1.624463 -2.526351 3.9253554 -2.0443118 -0.96520704 2.953747 4.489698 -2.2905931 3.07714 -3.8673065 2.530645 -3.7894683 1.3825527 -0.40552846 0.12762499 5.3763976 -3.4407258 0.31283647 -1.972705 3.910315 -1.8917274 -0.4324917 0.21224713 2.8187444 0.6117375 2.2422252 1.684985 -1.5112965 0.803869 -2.8427253 -1.9779611 -4.857258 -3.2027442 -5.929831 -3.3625753 -0.49348164 0.0315028 -2.600055 -1.3166573 4.3381553 -2.8756142 1.8774121 -2.2805223 4.337172 1.5493354 1.6515207 1.5866001 0.56960404 0.51154184 -3.0024476 3.7909229 0.18422303 -2.003941 -2.4303913 1.0049696 -3.5868049 -2.5537777 -2.2601774 -2.691678 3.5187476 6.339503 1.423157 3.388793 -0.31258643 -2.129716 -2.4110982 0.601784 1.8796568 -2.6541505 3.5011096 0.7790087 4.501768 2.083034 -0.97272384 -7.0389833 5.947878 -3.969566 1.2575815 1.6456271 2.156219 0.35811314 0.2912033 2.9188342 4.6557374 1.9072366 1.6350954 -0.32690677 1.1404235 -1.114398 1.3785026 -1.5317011 1.8740618 2.468441 1.0565594	4-methylocta-2,4,6-trienedial is a 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position. It is an enal, a dialdehyde and an apo carotenoid.
91849302	-0.5412666 5.401013 2.1760378 -0.27351105 -0.428091 -14.263747 0.5404359 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335048 -7.376264 6.8167863 3.4703386 0.11451566 4.8330536 -5.8650856 -17.758333 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241811 5.2671566 1.9246157 -3.0225885 2.7396226 -0.99299157 3.0363228 6.694302 13.325782 -0.7765759 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952364 2.3502765 -0.67497087 1.5146809 -1.5699369 0.10014409 0.39666218 4.5018044 -1.9016188 15.414293 5.0712247 -2.9604726 7.0861135 0.22778574 10.022839 1.1750826 -3.0089846 7.777829 -2.6367712 -1.1115576 3.4116187 -6.357154 0.16432613 4.996045 -3.8729384 -1.7793304 2.9170115 3.8652375 -1.1532451 -6.938502 0.2761819 3.2820728 -5.7455096 3.303668 1.6769509 -5.1550107 -11.5618305 9.177495 0.14846963 0.98677653 -5.850926 -5.8457565 -3.2314641 1.7705346 2.8349094 -1.703927 6.72294 1.0605913 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975678 1.1505305 -1.8160192 -3.201917 5.727886 1.8389697 -0.18520994 -3.3552308 6.6668367 -1.0396099 -9.955624 -0.8123578 9.087671 3.437172 -0.9154456 1.8997759 1.2058558 2.5961127 -5.328588 4.320577 4.4402523 -1.588664 12.001198 -7.656433 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976233 4.213074 -14.001405 10.092952 6.27787 -10.238258 5.2891355 -1.4398397 3.0918782 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946516 10.015042 -5.330738 0.603624 3.3390124 2.5110633 14.44714 -3.835068 -6.177788 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.264697 2.156281 -0.113364644 4.6722903 13.991565 6.6309323 13.311275 -3.6966124 -12.929309 0.5224599 -5.616837 -0.45595396 3.0260868 -1.6807263 20.497828 5.0868115 -7.1629133 -1.3658766 5.8895903 8.266325 5.8334947 -2.1897256 -2.2215674 1.3541539 8.050971 7.976346 -2.394207 0.4458841 -8.412935 1.2269809 -8.281725 -0.04150963 0.973337 -2.6934457 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.9580412 4.874256 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.1576041 1.4895543 0.009337017 4.2301254 9.445969 4.5205545 -0.32026294 -1.6298761 0.15865262 0.031869125 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.28914225 0.018240072 2.7114751 -5.6156077 -1.0715356 -2.6662428 -0.511101 7.2859707 -2.2033134 -7.7584596 -6.551376 1.8627273 3.6862774 1.2904809 1.3951467 1.310062 2.6919453 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738205 -2.2958236 -1.8177826 0.2472216 6.9155107 2.0941486 1.0049824 -4.1320863 -1.8529092 -2.3237858 2.428402 2.3124208 -5.580207 4.7987785 5.146044 6.4511976 0.41060445 -11.20477 -4.998458 3.5316172 -6.362908 -4.0652924 2.0251515 0.021512847 0.7446603 -3.2730854 5.1521354 2.7190123 6.5477266 0.13080625 0.9979304 0.5940475 -0.19151601 0.29277384 11.654604 10.529102 0.02047409 -5.2062483 3.9324453 4.8011913 1.0244032 -3.1845365 1.3031197 0.34256095 6.616689 -7.392769 -5.4024096 -4.2024097 8.56161 2.997042 1.861571 -4.7428527 13.633677 -0.8220173 2.6260965 -11.273514 -0.8736186 -3.797534 5.5342727 2.739456	Beta-D-Glcp-(1->2)-alpha-L-Arap is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.
9542992	0.5090997 1.8606659 -2.5114539 -1.5072516 -2.8519115 -1.4475137 -1.8593895 2.059638 0.5448313 3.537781 3.3228607 -5.011863 -0.66614395 4.9610977 0.85795486 -2.7578416 4.3120165 -1.149107 -5.709227 0.36302802 -1.7483652 -6.5813317 -2.5640929 -1.0644324 -1.6634972 1.9886053 0.35359418 6.046245 -0.9030918 -5.372287 -1.711026 -2.0034585 -0.23998214 3.74836 2.6921444 2.3109407 -1.202484 2.8831065 -1.7563497 2.491922 -1.9390336 0.66908544 4.0303135 -3.5627375 -2.8804595 -0.190552 0.33415034 -0.7192644 0.25614962 2.384475 2.9980373 -2.1931965 2.8164525 2.4099915 1.7313347 2.787932 0.7119395 -1.0741861 -1.2563971 -0.17803682 2.982724 -1.3677782 -2.1268 2.2875335 -1.6546513 -1.3192154 2.686218 4.6032825 0.44727653 -2.137632 -0.121077895 0.91333085 -5.0792356 -1.2624185 0.49046317 -1.678015 -1.1022819 2.5355988 1.7778039 3.300058 -0.27145886 -2.6820261 -0.3241581 2.6451952 0.46721834 -0.40876582 0.2101617 -0.19235736 2.2352138 -2.6679997 -1.2523527 1.3880076 0.8214451 -0.1995057 -1.641275 2.723262 1.4234661 2.094462 -2.5318387 -1.8681985 -0.39924335 -5.5672946 -3.6679657 -0.7266257 1.3834453 0.995027 -0.58926076 -4.5958147 -0.3925379 3.1861248 -3.6421125 1.0276462 -2.8737578 -2.1345606 2.576849 -0.87484133 1.735193 -2.4166772 1.6273212 3.594901 2.8764338 -0.60052246 -1.8963766 -1.869209 1.8613275 -5.070236 4.1514807 0.88217044 -0.50746614 3.228787 2.9489617 -0.9873154 -2.3774817 -0.4282112 3.6273472 2.7512145 1.8907542 1.9203967 5.4040446 4.8368087 -1.935072 -1.4287479 -2.2371807 2.5422342 2.7464857 -3.4820914 -2.158288 1.661632 -2.1364865 -0.87526786 -0.39179617 -1.5733118 -6.8947854 -0.6324693 0.09258379 -0.9119836 3.5713606 1.9287026 2.818672 -3.1551332 -2.370038 3.1295884 -1.646014 -3.2739623 -1.1050678 -1.6765611 3.2736003 2.2497592 -4.404157 -1.1076013 0.24194099 2.5486455 0.9248435 1.0359942 0.04010976 -2.8425183 0.3028663 3.464289 0.26955494 -0.1338046 1.3883541 1.2631472 -4.0141945 -1.4813364 1.2342963 -1.4191644 -5.8752017 3.8000023 1.4373465 1.8841991 4.283208 3.004324 0.73442733 -1.060491 -0.46946803 0.09660135 2.7898557 -0.029631615 0.12451039 -0.5946216 -2.81365 -1.9556385 1.1367083 4.528601 -1.8143694 0.7550576 2.880403 -0.70352936 2.4635384 2.2493594 -0.039843157 2.4017205 0.03805594 -2.9769282 2.5078158 -1.0564443 -1.495113 -0.96679807 -0.086525835 0.71316206 1.6162027 -1.9937581 -3.1230638 1.1090124 -3.2458026 -2.75133 1.8182278 -0.33932322 -0.82054615 -1.3547844 0.6745394 2.4957933 -0.47219115 -4.553797 1.0049927 1.1332948 3.8943796 -2.6145544 0.103880614 -3.5063357 -0.37359622 1.6265996 -3.036963 1.0305804 -1.8778477 -2.8948407 0.9684752 3.1071775 -1.3093038 -1.9057862 3.5442135 1.6756929 -3.46864 0.20842837 -0.8284924 2.3234472 3.9403567 -0.52872264 0.8692333 -2.529033 -0.76667047 -2.1755846 -2.6268423 1.460499 -2.0799582 0.7548423 1.0992001 -0.45976117 0.8728547 -1.6149824 -0.12618211 0.454451 1.9770181 4.8141947 1.8910995 -1.4173896 1.1126237 2.4425573 -0.5514687 -2.842375 -4.884897 -1.1946272 -0.23072982 -0.114031315 1.6390612 -1.362117 -1.9436145 1.028325 3.7679906 -0.03813255 3.1807296 0.650346 5.340564 1.2022363 -1.927755 -4.356762 2.5388582 0.4415587 0.7777628 3.45554	(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate is a 4-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid. It is a 4-oxo monocarboxylic acid anion and a cyclic ketone. It derives from an acetate. It is a conjugate base of a (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid.
86289506	-4.36921 9.212321 -3.4959087 -3.8377414 -6.315219 -16.913366 -6.9924603 -1.7009329 9.3831415 3.6981735 9.377311 -12.056457 -3.6050599 21.999939 8.875122 -1.599513 14.540585 -3.5582957 -29.477549 11.045245 -3.2621372 -17.32479 -3.3815136 -4.805985 -6.001675 -2.5541081 -1.695402 15.782327 -2.6729894 -8.688829 1.2102413 -4.0761023 5.0001636 12.231634 11.3469515 6.9349856 -5.1218224 9.970442 0.8147435 -0.74476755 -4.781514 6.0070157 -0.884839 -13.057592 2.4930413 -6.636193 5.0285015 -3.1282024 2.2237551 14.328656 10.458913 -5.9189386 7.7477765 6.0294867 5.4619865 6.447577 -9.567686 -0.56171346 -6.0875964 -3.3991954 1.227267 -5.610085 -6.385882 9.391696 -5.73356 -3.4750671 5.8548455 10.826542 -0.94264406 2.3031151 0.9039376 1.3876137 -9.329129 2.9015718 0.26200122 -6.941411 -16.225437 19.277369 10.79613 16.850044 -5.215279 -9.496498 -2.0369303 6.6848617 3.3320632 -4.857322 0.9472439 -4.5984817 16.653273 -8.2113695 -4.6743503 -1.9830627 -0.568418 1.5438322 -1.1229966 4.4139647 6.935025 4.8396797 -3.4935608 -2.6863241 2.7649634 -13.50706 -16.624626 -2.9399889 11.812103 3.876577 1.3849157 -11.56518 -0.3958484 3.8567536 -8.924069 1.0917023 -2.6928592 -3.2270334 16.786776 -5.670938 0.52251375 -0.08417072 6.885793 9.045183 8.002455 0.37660146 -10.772268 -3.821908 11.360393 -18.676872 16.056055 5.799565 -10.697187 8.157199 3.9593325 2.6220553 -16.687492 8.324205 23.103313 9.209071 2.7699435 -1.507488 13.135409 19.928503 -8.424181 -4.0451865 -8.325134 3.0850592 16.757215 -10.116558 -9.583291 7.384776 -11.690347 -0.15643825 10.795322 -0.47523394 -24.104332 6.6284895 -3.8244843 5.3164587 15.476226 5.8997326 8.589755 -11.750636 -12.035063 3.7355902 -6.1251984 -3.5420744 10.423562 -6.400121 25.33906 10.724841 -13.702512 -6.099839 5.0276756 10.744887 9.103331 -3.256582 -0.9926007 -2.4246142 9.988705 9.2511015 -3.91678 3.084964 -2.2474475 -1.1556487 -15.653019 -5.039579 3.8026867 -6.7746983 -12.135665 6.7301035 1.8519895 1.3980055 7.753924 3.208427 3.7882116 0.6783333 -2.7577007 0.12732008 9.281814 -5.365813 0.79484093 0.49442476 0.5636465 -8.069683 4.19579 12.380711 2.2086346 3.2351873 1.4627428 -1.9401567 8.315259 8.466067 -0.34791833 6.1303835 -3.2526958 -5.171318 2.7802181 2.7004938 -1.4134767 7.2034802 2.290886 -2.16908 2.315709 -9.573754 -4.1673765 4.5285544 -8.531838 -8.406596 5.05733 -2.100721 6.0695915 -5.9024453 7.0454187 11.864969 3.664564 -5.008089 -3.81287 1.4262205 2.4473097 -1.6588287 -5.8151054 -7.960752 -3.1744728 -5.1974773 -8.229495 0.121951774 2.2377725 -4.5989065 4.5835 -1.2290822 -3.6725886 -4.7424746 4.448829 4.799162 -0.3449024 2.2400515 -0.93264806 3.8013484 2.9030054 -8.882805 3.1824694 -3.0937243 -7.02043 -9.852026 -6.1698933 5.592949 -5.2421565 -0.8387803 2.8831089 2.936129 2.2660024 1.0314939 6.3188806 -5.562368 0.9635971 14.692606 14.861006 1.3962381 3.938446 5.9341593 4.564604 -1.700193 -16.16815 -8.920782 -7.912832 10.344647 9.949563 -10.250496 -0.7611301 -0.068810105 13.286162 1.030966 2.2983437 -2.1051729 20.612312 -3.785869 0.9704263 -13.960802 3.2095737 -3.5086045 5.268382 11.745222	8-demethyl-8-(2-O-methyl-alpha-L-rhamnosyl)tetracenomycin C is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, an enol ether, an enone, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
131708329	-10.893428 17.799997 -1.5024993 3.799316 4.430786 -74.07183 4.0726943 6.576298 32.04934 14.415628 11.015049 -20.334286 -28.922588 20.751602 28.806974 -19.784733 5.4904065 -22.215595 -71.323166 40.326687 -35.717087 -40.978798 -24.312775 -19.001554 -20.656248 0.7100677 4.32269 20.820024 -14.4609785 -11.466542 -5.241209 -1.3172814 5.457499 38.815384 37.5187 12.638252 -16.225779 34.822094 1.3899735 -4.805467 -26.568048 14.703891 4.1545324 12.213838 -17.146807 -3.158314 10.127384 3.230267 -12.482857 61.94723 19.887257 6.1832337 37.31921 17.762192 32.01152 16.785099 -26.79673 28.346931 -15.369787 -12.200582 22.827549 -20.343891 -1.5912179 13.896422 -33.752567 3.9360294 16.2864 15.536103 7.663708 -12.6534 11.9656925 0.963835 -21.09573 8.4738 -5.648992 -29.643463 -55.826656 43.02385 16.11278 27.81112 -14.08433 -26.472187 -12.996775 16.897528 12.844322 -13.577205 -0.80340475 14.869496 27.755064 -6.472316 -1.4255233 -5.669518 -15.448882 17.203993 -5.0733285 -11.405585 41.19582 -9.021051 -3.6474392 -1.3547314 3.6228304 -0.00856635 -46.743015 6.719992 26.441479 8.918305 -14.725051 -10.048686 7.3236985 10.584508 -46.257576 17.409563 14.298718 -10.100044 34.167194 -17.947405 -4.8779907 20.738317 20.961397 41.31368 35.62566 8.729279 -36.93139 -32.844467 31.208544 -46.44329 56.211212 12.484562 -31.663342 24.023264 6.862092 4.0432615 -26.005507 49.378475 52.90655 9.57258 28.00087 -17.82479 37.324825 37.70133 -28.06425 -6.0633717 7.2388506 6.4650583 71.73374 -18.281372 -28.639893 44.560833 -24.765627 -0.0127933435 32.758427 -6.7891936 -3.960103 -4.333336 0.9437221 20.256264 50.678528 14.854017 47.7051 -6.8322206 -44.950485 2.3555343 -32.589977 14.560463 14.960679 -13.370649 75.15958 16.277899 -41.561836 -11.487459 34.175755 30.144629 29.687344 -3.9300082 -9.587603 9.243093 46.396767 44.42397 -9.1896925 -6.844206 -25.264397 26.54041 -32.83839 2.3735378 9.18472 5.6907554 5.676215 -16.653156 17.321873 0.074227385 25.67395 23.014263 22.161867 27.453358 0.39642477 3.3381665 23.594938 4.0381265 -0.008094279 -0.36107323 -12.261681 -26.87818 30.913378 47.515858 17.16464 9.50974 -3.8886044 6.449822 5.809469 34.539024 -7.3567443 -6.508042 -23.133429 -7.2530794 -0.392443 20.999971 -4.480786 -12.717388 2.0214803 -19.87667 -19.888409 -5.7365456 -18.421865 27.733839 -9.085393 -38.045734 -23.058937 23.63499 17.082848 17.7596 1.40722 27.558262 7.9649305 8.964469 -5.343814 4.850295 35.43006 -0.29818466 -48.068203 -19.988459 -8.093162 -9.021442 -6.5961223 0.73241603 9.993083 4.717086 23.385143 -29.133728 -15.681194 -13.117918 7.6397634 16.884583 -10.907945 16.694122 0.733394 19.132015 5.455838 -42.581394 -11.109246 9.916868 -12.807361 -18.589283 14.537783 1.7659218 -0.088737756 -26.05246 16.300318 20.146696 20.205515 6.4493465 5.128512 -4.5386558 2.75315 21.951658 50.154335 27.227343 -2.913217 -22.179636 29.467545 7.186715 -12.654529 -10.873589 4.775455 18.074612 45.67209 -37.730446 -0.59445924 -11.630481 45.1133 12.582478 33.204605 -33.37114 54.01017 -9.723024 3.5090392 -40.009533 -10.370122 -15.339944 36.423473 13.136547	HP_dp06_0004 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose connected in sequence by 1->4 linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-b-D-GlcAp(1-4)-a-D-GlcNp2S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
11954026	0.7871962 0.25339782 0.5613724 -0.69043124 -3.6806939 -1.9674884 0.37420872 1.3859046 -1.0873647 3.559157 1.0994929 -1.1261065 1.6478773 -0.2967607 -0.38674197 -1.3500613 4.1950383 -0.21921581 -3.986815 1.0604695 -1.7912588 -2.896741 0.4744647 -4.0553956 -2.4810348 -0.31975183 1.6553416 4.035081 -2.3356962 -2.5866385 -1.0009569 -0.83604634 1.0578742 4.274611 1.5015786 2.806254 1.5971922 2.0537114 0.16887085 3.9295783 -1.1682341 0.77038485 0.8194637 -1.2812741 -2.341328 0.6134169 1.70282 -0.19601738 -1.165449 1.5612445 2.5089037 0.68883383 1.9860436 1.4612626 1.9315709 2.8662236 0.63951087 -0.38012573 0.11867996 -1.4610418 1.6466421 -3.5523696 1.5511478 3.524341 -1.0659744 0.32394868 1.9265572 0.34447038 1.2506387 0.87261724 0.7291782 2.2304037 -3.8028517 1.0712291 -0.25387138 -0.6184689 -1.762282 -0.21203353 1.5330224 0.97422165 -1.1464347 -0.52940637 0.41371202 2.3465273 1.5524652 -2.0094671 0.2715795 1.60789 2.0585322 0.38449433 -0.56021196 -0.04608026 0.73514676 2.4140162 -0.37219352 1.9303468 1.9136308 0.23641327 -0.2579221 0.0015064776 1.387312 0.055824548 -0.8647549 -0.89166707 -1.1864115 -0.26292348 -2.2698612 1.8628483 0.70139086 3.263975 -1.1675521 -1.5332825 -3.2879872 -2.0260696 -0.75798804 0.55121213 0.41315442 1.9974164 0.52182174 1.656228 0.15995173 -0.2534138 -0.49342954 -1.462147 -0.6488373 -1.7285818 3.2102385 2.8434007 -0.300236 3.5112374 2.0865202 -0.600756 -3.9513993 1.878938 2.235077 0.62339175 0.35412884 1.7521989 4.90011 0.74457 -2.6741917 -0.51751703 -0.5433274 2.2283802 3.5410886 -5.530449 -2.2141442 2.1303031 -1.3600262 1.6331561 -0.56817484 -2.2624214 -3.4616575 1.7861251 0.5080121 0.50775456 1.6728742 1.8274391 3.0818458 -0.46198666 -2.881296 1.1348461 -1.6927611 -2.0185208 -1.4549648 -0.6719136 4.7744837 3.8186762 -3.0505621 -0.65821004 1.1597575 3.349637 1.3387471 1.1345972 0.5196257 -1.3292059 4.3173323 4.360662 -1.8918154 -1.2031591 2.5359304 -1.9069253 -2.5934455 1.2378544 0.9928118 -0.04772386 -2.6301622 1.2445723 0.13654822 0.47100803 2.1417997 1.9060764 1.8914795 -0.99017626 1.6613247 2.0040412 2.3879285 -0.49664766 0.58482736 0.33506516 -2.4890409 -0.9133183 1.0235986 2.2515845 -2.3777666 -0.37411922 1.1044642 -0.2406153 2.1275487 1.4531591 1.8230615 1.0798378 0.81238323 -0.30110332 2.6049044 1.0783318 -2.7706726 -0.2849717 2.8381107 0.8825933 0.4042482 0.68973863 -2.3444798 1.6789424 -4.4797964 -0.5598206 -0.68223417 2.5101519 -0.25333303 0.47006992 1.7084945 2.2587495 -1.1625731 -0.6602597 0.37545684 1.2045377 1.565502 -0.60338867 -1.7075512 -1.8072481 0.6223211 1.7276675 0.46915713 -0.39826152 0.29852477 -0.90563595 0.21342342 0.05882384 -2.4674773 -0.26504305 2.6371832 2.572541 0.35838902 1.4516909 -1.5120988 -0.6126989 1.0791848 -0.68321526 0.06530331 -0.20532069 0.085563 -0.39814088 -1.4491026 -1.9377034 -0.260244 -0.14587972 1.9371063 -0.5212899 1.9909139 -0.71893466 -0.12339911 -0.40968502 1.3638546 2.1198072 1.947586 -1.3121539 -2.5719306 0.53719586 -0.81583405 -0.3907169 -3.4600925 0.5036562 -1.4501681 -0.5934649 1.077884 -1.1264408 -0.19761315 -0.7427034 1.7656385 1.6623156 4.364257 -0.5410518 3.2318618 -2.4058595 -0.85260355 -3.5236886 0.569963 2.344403 2.8740385 1.0874728	(R)-3-hydroxy-3-methyl-2-oxopentanoic acid is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (R)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid.
118753228	2.737445 7.636511 -0.53338695 -1.9687653 -1.9293838 -15.41824 -3.573316 -0.06255886 5.903548 5.9086275 3.9889343 -6.90997 -5.1822133 12.054294 4.9687223 1.1247814 9.386738 -3.8620353 -17.418512 10.519313 -7.3471985 -11.71943 -8.549609 -5.8875184 -7.2542152 3.431552 1.0281727 12.548818 0.48622996 -4.4744983 1.4965509 0.8220457 3.3282905 8.794991 13.473586 -0.003170848 -1.6435822 7.0752254 -0.86308867 -0.47685096 -11.095262 4.3537145 5.507568 -1.8290567 -0.2212426 -2.9259808 3.8393004 -0.11072488 -2.4695508 14.106362 6.924109 -4.324831 7.0767117 0.025970936 7.9162335 5.313876 -4.8654366 6.9107594 -3.602857 0.33608472 3.090863 -6.034524 -2.6747885 8.606233 -5.4071293 -1.9674411 2.6829867 5.5083733 0.16807888 -5.037514 -1.2468425 5.554399 -6.134922 1.5044651 2.63887 -8.492373 -12.657323 13.0782 5.1510243 6.6225157 -4.809838 -6.917529 -3.034459 5.7993565 3.7601318 -6.6913166 5.558238 -2.468531 12.077846 -5.171102 2.191152 -4.8421474 -4.2162566 3.3573074 -2.04498 0.13629253 2.7950966 1.8448687 -4.247739 -4.333296 4.6624126 -8.766941 -13.093081 -0.61566484 11.372088 4.917925 -6.295815 -6.295598 -2.636149 5.6759615 -8.638902 1.9007443 6.011206 -1.8589468 13.197555 -10.92193 -0.030369267 3.2262135 8.468577 9.272664 6.1179485 2.7350135 -8.526575 -5.0345573 10.206553 -16.313381 13.746044 8.063868 -10.23716 7.793359 1.7315267 3.4176795 -13.405394 7.7057266 17.658796 6.238055 5.3962727 -0.91849434 11.287776 12.160191 -7.818337 -0.2594842 2.6324658 5.0138764 12.580743 -6.9589753 -7.9137363 9.280303 -10.106763 3.3197126 5.549462 -0.2992135 -10.313484 1.9354106 1.6831152 2.5359247 14.299336 4.9222 10.568245 -7.7154365 -13.968648 1.1059073 -7.7685194 -2.330332 -2.6956635 -3.8670213 21.448158 6.3157153 -8.464219 -4.4018574 2.073487 6.2306185 6.6700773 -0.27084315 -2.1622682 -1.3933412 5.9861093 9.931783 -4.4334846 3.8991897 -3.1104522 2.8832645 -12.622452 -1.0749598 4.9610987 -3.1182985 -0.78849125 -5.3110948 0.8251998 1.3523353 9.640144 4.4593534 4.429971 -0.017498195 -1.3426538 4.291942 6.341985 0.24254969 1.2415817 2.3162866 4.4842634 -2.7088416 6.6414156 10.058234 5.4656124 3.1366904 0.41079983 0.34342614 2.4413207 8.14521 1.0494428 0.99580044 -6.3320704 -4.365566 1.940011 6.403281 -0.9467269 -2.245436 0.70363134 -3.7022479 2.60067 -8.442421 -4.9628997 3.4578488 -2.7692437 -9.200606 -4.2224274 0.50691515 2.4626687 2.0103173 2.2856863 3.9443846 5.0507174 0.8926902 -2.2155666 3.6515982 5.7508245 1.3707918 -5.8999934 -7.2579865 -5.7949986 -5.0703607 -5.5306983 2.645974 0.25307328 -1.5272281 2.147619 0.21601292 -3.1277962 -4.790885 3.9044302 5.031658 -4.0656805 4.9278655 2.450403 8.44647 4.682085 -11.6289 -1.7990792 1.3896762 -7.963581 -2.1597848 -2.9064085 1.0535836 -7.2438636 -5.179684 3.7417817 0.21672697 7.5236506 1.5305499 -0.39123413 -1.0447955 -1.025912 8.0279875 14.378352 3.3747904 -0.14384511 -2.8631976 0.44776174 -1.216519 -6.9047437 -8.237723 0.62292373 2.4775517 5.095701 -10.91512 -7.461243 -4.2051473 12.601027 4.1542096 2.0396476 -5.295234 16.329653 -0.71616256 -0.16986638 -13.821524 1.3432598 -6.1589985 5.674388 6.1952915	17-epiestriol 17-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 17-epiestriol having a single beta-D-glucuronic acid residue attached at position 17. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a 17-epiestriol. It is a conjugate acid of a 17-epiestriol 17-O-(beta-D-glucuronide)(1-).
25203083	9.949193 20.731346 8.007684 -13.1794615 8.794013 -26.761827 -5.352155 21.218092 1.1136961 15.481811 20.288145 -20.07218 -0.8646498 2.9390016 3.4726987 -14.146527 3.0201979 4.123412 -36.128086 10.126345 -25.218376 -21.554161 -17.84197 -27.375011 -17.452961 14.926735 4.7540746 22.883331 -12.928799 -19.013397 -0.7689182 -7.1314077 2.1080225 19.294645 22.376907 12.8438225 -0.94867396 31.228567 -2.1967673 12.4429655 -16.101866 -8.587829 -3.637039 -9.261607 -25.024864 1.055336 5.6022983 1.8715348 -4.798901 12.351013 27.802107 1.9644359 18.041107 15.117201 22.190664 -11.768662 4.536853 -4.072041 -7.849169 -13.345672 3.8383665 -20.476244 9.060218 22.216476 2.8280869 -0.48089594 6.2466288 0.71097076 7.954995 0.266287 0.38412833 5.137803 -22.26989 12.456503 -3.58947 2.1001043 -18.937212 10.939099 6.876152 6.6821375 -14.075691 -13.471426 -1.3340151 12.824917 4.8201127 -2.6428673 14.914389 11.301052 24.46093 -13.054055 -1.8230109 6.1547985 11.153997 2.4505782 -7.2649674 -0.8183688 16.503662 -2.725529 9.957857 10.347635 14.0153055 12.523715 -14.378432 -1.9626408 -11.2682085 1.1982976 2.6283903 -1.5638857 11.448696 29.248371 -21.61603 1.1227655 -18.570236 -3.0736828 16.586187 -0.28337288 -2.8877234 2.9351127 18.30986 20.653984 28.94388 0.024177939 -30.835901 -2.0158613 14.268748 -34.742 33.336308 23.769728 0.14169188 25.061722 22.409658 -7.045937 -20.032684 21.868738 29.302599 0.018436342 12.4915495 2.2324765 36.910027 14.011627 -6.1904416 -4.832071 3.8324468 20.682352 35.06019 -34.223736 -8.731048 34.754436 -27.551994 4.1040654 17.716202 1.8396673 -26.492088 3.1289673 -10.709945 8.386488 22.602547 28.170181 33.93571 -10.6207485 -21.450655 4.6682153 -24.799074 -17.241608 15.6463175 -10.9468355 30.217978 19.795788 -22.150555 5.5499783 10.310599 19.116034 9.85862 -6.2631016 -0.5068625 -7.526708 34.38358 13.848927 -9.939163 -17.591608 3.6392055 0.5955779 -11.192197 -2.1818933 17.684305 4.6173835 -5.6088204 -2.1776161 7.703202 7.8217473 16.480982 23.217556 -0.6670231 -3.1678917 -9.305411 5.2099147 3.0453444 3.1676617 1.6296618 -0.81219584 -16.80795 -12.181114 13.917135 20.044792 3.878868 -3.850393 3.738457 -1.8854476 12.689292 13.856394 -1.7439631 1.4279827 5.2571616 -4.958748 -0.22316244 9.399178 -11.364449 4.7898135 20.058344 -3.2023394 -5.255071 -1.8799715 -13.894327 10.917325 -31.677315 -8.051251 -7.6547985 0.02543189 -5.420885 4.341634 -1.8760036 14.431573 -11.399387 -10.735765 2.0754113 2.4385443 27.852198 -4.381116 -5.353996 -2.5593193 7.249796 -3.1248252 1.0679122 -8.952788 15.197873 1.5792207 6.1832705 -8.088472 -6.8406725 5.216671 19.02163 6.5367565 4.260297 1.1620368 -2.0198371 5.659933 9.890723 -25.139837 -10.658165 -9.020612 0.40874073 -13.862924 -2.5393958 -7.385699 11.882814 -4.225659 5.3497105 -2.750703 15.976065 -9.202153 -5.328281 3.0253968 16.581213 2.602722 21.468824 13.743291 -4.8966274 -17.193052 6.2009935 -0.40101033 -2.28265 -8.159228 -11.438289 -2.75054 19.981016 -4.84768 1.9189813 -8.189989 12.899583 -0.5757311 24.42423 3.0259082 18.473164 -5.7494597 7.4686966 -22.812286 3.0848913 8.343297 9.911827 12.871458	3-oxodocosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA arising from deprotonation of the phosphate and diphosphate functions of 3-oxodocosanoyl-CoA; principal microspecies at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodocosanoyl-CoA.
24197	1.9979724 4.4589105 0.76032823 -2.7163646 -1.3024919 -4.097719 -2.367042 1.2040722 -1.4115818 2.203991 3.779837 -3.0606787 1.9082966 -0.6338103 -1.4024712 -1.4796091 1.4816592 0.7553698 -5.808945 2.4414144 -1.9610044 -2.1772873 0.54836917 -2.9776564 -2.9263153 -1.5575151 0.70912397 3.483726 -2.5923245 -3.3582642 0.70306027 -2.7660863 -2.5623796 2.6509273 3.296641 1.3945432 -0.80203056 3.743228 0.83600736 2.7355418 -1.4541695 1.5837775 -0.71333873 -2.297011 -2.9558926 -1.2334616 -0.5657389 1.2274239 -0.61829937 3.479101 4.126455 1.2607547 0.7102765 2.1585968 2.3399534 -1.16894 1.1778656 -1.0877292 -1.3117568 -0.21746024 -1.1503298 -3.808863 0.9335819 5.2262344 -0.037060022 2.2080731 2.1367636 -0.3178361 2.3145227 1.7538366 -0.46462184 0.50171494 -3.4922864 1.9532356 -1.6027288 0.035450175 -3.3732777 2.9948792 0.3984655 2.471658 -3.7420762 -0.7224631 -0.69991946 2.5060298 1.5253376 -1.715122 0.9181789 2.4320621 6.133418 -1.6786101 0.14989085 1.1843748 -0.018214412 2.4084566 0.35171652 1.3858427 2.4194648 -0.46200848 1.5632131 0.36570036 1.4188821 -0.19098273 -1.679922 -2.0319328 -3.3450096 -0.33477408 -0.39955175 -1.2981395 -1.7369761 3.8822868 -1.4956799 -1.6087959 -3.9832835 0.45505178 0.3848998 0.58842766 -0.66985893 2.5198355 1.9797999 1.286401 2.6959548 -0.034126587 -2.208446 -1.8860592 1.6314429 -4.504827 4.660142 4.576939 1.7311064 2.8870738 4.7771 0.22590593 -3.8528836 4.532245 3.9712894 1.1187694 -0.29739603 1.8899893 5.7953653 1.7221854 -2.1549995 0.32627887 -2.7906475 1.2693806 5.3358393 -6.9499683 -0.7940425 2.7834103 -1.7951093 2.011999 0.41707224 0.99139965 -4.027295 1.330476 -0.34141076 1.4866642 3.8339393 4.3911996 5.977529 -1.6494733 -6.274714 0.74240917 -2.2830262 -2.648281 1.2646465 -1.6116451 6.644162 3.6181483 -4.662013 2.17748 2.1962464 5.394435 0.45015177 2.3948965 -1.1794604 -0.8472953 6.6937466 4.883902 -3.8577967 -4.9626694 1.6058434 0.03246838 -3.8648756 1.3320825 2.2753966 0.59466976 -2.5269887 1.5403693 1.3370504 2.2431142 1.8670598 5.4391127 0.9693161 -1.0048897 1.0730995 -0.82091904 2.7395387 1.5182581 0.3664653 0.7174707 -2.9006624 -0.849502 0.732223 2.8556187 -0.102026194 -0.45430106 0.90484726 1.6446664 1.8737504 3.5564642 -0.29179144 -1.3685253 1.9770249 -1.7055405 0.54824257 2.1400752 -3.0274878 -2.0398755 4.0314875 0.70042443 -1.0312246 2.978167 -2.6665232 2.80782 -7.291735 1.4586631 -2.0694153 2.6217306 -1.9336125 1.1789054 3.0650196 2.2333772 -1.1758751 -3.7043812 1.3528752 2.0514278 4.1584535 -0.7795352 -2.3593588 -1.6154197 0.49833834 1.3301241 2.321077 -0.62029874 1.3994787 -1.26442 0.60317624 -0.57943785 -2.1045609 1.0154644 2.592318 1.0473512 -0.50733405 -1.3363869 -0.124657616 -1.0939028 1.4520664 -2.0719223 0.18138789 0.19166152 1.1645358 -1.7491179 -1.8663988 -3.1094456 2.19909 0.5300406 -0.35075402 -0.07763189 2.6723168 -1.2328932 0.37821692 -1.4725987 1.8044648 1.5211655 3.6016736 1.7890091 -1.4480654 -2.311571 2.3052254 -0.7080941 -2.4535582 -0.086515196 -1.5293267 2.3420856 3.7312453 1.7296784 2.3982394 -2.9371016 1.6152046 0.83903897 4.2820206 1.1467446 4.177337 -2.3103683 1.3776813 -4.531904 -0.15127906 -0.23861103 0.86316544 2.6417406	Diethyl malate is a malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has a role as a metabolite.
439990	-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847	1D-5-O-methyl-myo-inositol is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3r,4R,5S,6r-stereoisomer). It has a role as a plant metabolite.
10465793	-1.5379593 3.337689 -0.6256969 -2.2751265 -2.547951 -4.5171127 -1.5461767 0.3486671 2.5529132 2.7776394 1.6459768 -1.4831394 -0.5631712 2.713408 1.9510016 -1.6987768 3.7958906 -1.5895838 -7.9280024 2.4709134 -1.3070409 -7.423214 -3.958571 -1.2777729 -2.609409 0.3186408 1.2667456 4.9844985 -0.6321364 -4.226662 -0.11657951 -2.5847533 1.8905437 3.5147476 3.959998 2.1512923 -0.29809216 2.6183224 0.42743036 0.29029524 -1.0010254 1.820037 2.3629885 -2.9849932 -1.8266953 -1.677217 0.06979366 1.1313692 -1.4475085 4.6257706 3.488557 -1.7366092 3.5487497 1.962914 2.5996294 1.3683723 -2.0722995 1.6932714 -0.86977744 -1.6030574 3.0589285 -2.3512936 0.11914692 3.031584 -2.375667 1.2688688 2.4758706 2.670512 0.13699482 -1.0335321 -0.11543845 2.3156483 -4.899501 0.40204102 0.09552127 -1.1570129 -3.474307 4.491237 1.9364383 2.6871524 -2.2807195 -2.1643531 -0.366614 2.2830439 1.0407021 -1.7046578 2.576313 -0.8986553 5.5647984 -1.414267 -0.06337024 0.023488846 0.006670296 1.3275537 -1.2922505 1.2537018 3.3328092 1.3022529 -2.4955363 -1.7437654 2.0891135 -2.1671534 -5.3904 -1.5322366 3.5469306 0.5371168 0.356606 -1.4751425 -0.11786015 2.7621179 -3.103745 0.5710229 -0.7425607 -1.3070741 4.8933806 -2.2192535 -0.7616917 0.13751343 2.2982385 4.573934 1.572525 -0.5978924 -3.3978295 -1.1561396 3.3671615 -5.9304585 5.743695 3.9965577 -2.1629646 4.260667 1.9637005 2.550022 -5.618462 4.285236 7.9835157 1.4690096 1.4977564 -0.36355698 7.3639374 5.927442 -1.3363479 -0.20243478 -0.43359578 2.3230863 5.0609655 -5.5960383 -3.9159021 3.6687527 -4.7029905 -0.89043224 1.6736836 -0.35374635 -6.6960473 2.415053 0.4683598 -0.6205705 5.69548 2.8111036 4.4510784 -3.093533 -3.991386 0.8046576 -3.057613 -2.4837043 0.85048234 -1.6209837 8.16421 2.2803297 -6.3520246 -1.4657266 1.7395924 3.2185884 2.8854804 -0.69425565 -0.9323222 -2.3198037 4.318118 4.3741636 -1.6992843 0.17649527 -1.7174919 -0.41120663 -5.297762 0.53437054 0.8547751 0.24078807 -2.9996104 2.1578245 0.6707994 0.13468254 3.7645912 2.197852 1.1654114 0.13610555 0.75818425 0.6906196 5.0419507 0.07918627 1.1586112 0.39634958 -1.1849189 -3.0986927 1.2561173 5.124891 -0.35587364 0.3407426 2.6944838 -1.3363981 2.058603 2.889644 0.55315965 2.002234 -0.5973059 -3.6529293 1.3316675 0.7715852 -2.502024 1.2175303 2.1364384 0.6391363 1.3611163 -2.001271 -2.4407897 3.0855072 -2.5706134 -1.6839331 0.102944344 1.3677611 0.77948964 0.28957745 0.47137874 1.7901287 1.2435873 -0.93403876 -0.42171833 -0.080424726 1.5462164 0.15090959 -3.102933 -3.3645012 -0.418018 0.009726673 -3.6641402 -0.1997658 0.9383347 -1.9827199 0.6917839 -0.56015295 -2.5801446 -1.5944685 2.784725 1.420659 -1.3867042 1.9212174 0.02754163 0.7706733 1.9363238 -1.6795369 -0.0031649396 -0.07462905 -2.895769 -2.5050962 -0.7987989 1.805519 -0.637533 -1.4030097 1.5291992 1.2519766 1.4927665 -1.5820913 0.91146713 -0.1644291 -0.52200377 4.390479 4.5457926 2.20434 0.1425807 2.5450542 1.244368 1.3403007 -4.5413 -0.65442795 -0.18138883 2.2380598 3.7401042 -3.7960954 -3.4565399 0.7394829 4.219435 2.004914 2.6806684 -2.0913897 7.511041 -0.09877194 -0.5236036 -6.7072563 2.885497 -1.220805 2.7366614 2.895686	Cetoniacytone A is a member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group. It has a role as a bacterial metabolite. It is an acetamide, an epoxide, a member of cyclohexenones, an enone, an oxabicycloalkane, a primary alcohol and a tertiary alcohol.
56927865	0.3354508 10.839692 -1.8243746 -5.3508534 1.4693763 -8.257178 -15.455318 2.6616368 -9.870777 2.3502805 8.62192 -6.2894583 0.04394003 8.572895 2.9665647 -0.38347822 2.949295 2.4325686 -8.466793 6.482814 -7.7600203 2.0635233 -3.357336 -10.12542 0.62999463 -1.8560343 -2.379737 10.042672 -3.2814271 -6.1064034 -1.9313545 -3.3537004 1.9459435 3.608422 -0.37196568 4.2996864 5.884241 3.1866398 -2.5763814 -2.290122 -7.3379793 -0.29742122 6.786213 -2.991973 -3.9709637 -3.9916785 9.8688965 -7.1099434 -2.4049025 2.211223 10.218115 0.7736189 4.0462203 -0.45232582 -5.587723 -0.3875537 -3.3320274 -3.8566847 -7.790063 1.0114231 0.3863178 -0.76245534 -0.6871249 6.8864236 0.612347 4.20101 -3.668195 -2.3443544 -2.178142 4.016825 -1.2038407 6.5154686 -1.4681411 0.5161687 -1.8601454 -0.76648664 -1.5310881 10.868294 7.6162224 10.198152 2.1308978 -4.619928 2.9641557 2.246866 -3.5343456 -7.3958263 4.5964785 -3.3613136 14.865408 -1.4915898 -0.41711336 -11.9840555 -1.6934738 2.8576133 -0.8473016 5.869677 -6.2785764 0.12687577 -11.533623 1.2824727 -2.368659 -4.6026244 -7.912325 -5.2586927 4.145631 2.7302222 -1.8982441 -4.7449474 0.42594087 3.1845975 -1.9810048 -9.34621 -5.695971 -2.1398685 10.472972 -6.2933025 2.166081 2.6656804 1.413968 6.252863 -0.01058102 -1.9225078 -7.841242 -0.1738635 10.945707 -9.352556 6.414625 8.288737 3.4438698 0.41968837 6.186443 0.12050042 -12.257965 4.4452877 7.28193 3.6184115 -3.5484002 -6.1605697 -0.6545828 2.4566958 -3.776516 1.3339903 3.4237294 4.1337123 12.52571 -7.6388474 -2.12889 3.8012035 -6.8252077 3.281498 10.218675 -8.147497 -12.995718 1.933213 -0.57268643 -0.32734212 2.5285177 -0.5941781 1.8044116 -8.874719 0.36952153 -2.3301253 -8.749801 -4.3910575 3.1262362 -3.890077 15.765533 3.9336066 -2.129037 -3.5670962 -3.7357693 -2.9440887 8.305796 -2.2193284 4.737893 -4.7922344 4.476635 -0.7231399 -11.424708 -1.8908333 9.237215 2.3313372 -7.347544 -1.2658566 7.092435 1.9861575 -8.653543 4.843409 -2.7762616 2.2006466 11.7134 -2.1504288 -0.25172123 -5.136693 -8.121682 -3.213363 5.0190516 -0.71400046 -0.8611821 -0.20334667 5.1414876 -10.855904 3.8040166 2.7568378 4.461402 2.6489441 1.3903654 -3.3850114 6.1873307 5.4830036 -0.20966977 7.3494906 2.3668242 3.3343124 6.9156337 0.8478606 -3.8445876 0.25118163 -2.6428838 -3.6184876 8.432746 -12.858885 -6.656874 -7.581013 -10.812434 -0.6160823 6.478898 -5.1594687 0.93636876 -0.9327808 2.5071125 10.2614565 6.0000544 -1.0338407 0.15196311 -0.17229712 -4.029171 2.3727794 -0.44417283 -1.3143885 0.46077394 -8.787716 -5.3580933 0.7961387 -4.578637 -3.6281164 3.2575529 1.0164416 -9.745849 4.1328206 5.069703 10.657167 9.066156 -2.3684127 -6.5504723 0.26966777 5.865281 -5.606444 0.8385747 -8.257768 -3.5031638 -0.1737613 -8.3826685 4.0113354 -9.14296 -3.8130238 -5.42013 -0.059682086 4.2028823 7.06901 3.1774797 -5.0413 -1.6572758 10.351893 16.875124 -7.8455367 1.2548612 5.5521255 -5.157245 -2.5193682 -12.114466 -10.340959 -9.163944 9.273724 5.5309 -2.036609 5.569305 -1.8973172 5.4860115 -1.6704019 2.184539 2.8749583 10.48303 -6.530884 3.4036942 -6.6807513 0.7709669 0.40094298 -0.83070683 4.600122	4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+) is an organic cation that is the conjugate acid of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol, arising from selective protonation of one of the piperazine nitrogens. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol.
9993419	6.436403 3.8660479 -1.3392854 -1.6376175 -4.1714215 1.3279933 -6.2813187 -0.3017738 -0.4118334 7.6738014 8.132933 -5.200727 -0.43816656 11.731907 2.9157653 0.374815 12.707623 -1.5251992 -4.5779486 3.313047 -2.9280581 -7.3186154 -7.7027044 1.3013533 -7.5788417 1.4103508 -0.6910696 12.015305 -0.97180593 -4.93428 1.8474462 1.6951795 -2.5877364 4.6996655 9.517867 -1.0634309 -0.17783773 3.7793217 -4.7486873 -0.48333222 -4.9322486 1.6295829 14.108749 -1.8682252 -1.4741259 -1.9156299 1.3782742 -2.4251616 -2.744557 1.6782606 5.720535 -5.7879615 3.7977262 0.46442044 0.22104529 8.797222 -0.4782071 7.196816 -0.9605589 -0.13232392 7.0993695 -5.5657473 -4.438673 12.104635 -2.160096 -3.131252 1.2470341 2.3841696 2.561402 -3.45809 -3.9389222 0.6544686 -5.1500587 -1.9361176 4.68122 -2.6077948 1.215262 10.067068 4.2760663 4.5224304 -2.8662605 -0.7821653 0.06460003 7.766483 2.4680545 -4.3309364 1.4669001 -6.021194 10.467976 -3.3925471 2.8301716 -0.051578045 -3.3999527 2.3568573 -1.4627225 4.5920086 -1.3828052 2.1349432 -5.4393334 -1.5456126 1.5759927 -9.632658 -4.9056964 1.3142728 3.1496942 5.577827 -5.300374 -8.353261 -2.4283853 6.548188 -6.2809715 4.5383782 1.6671388 -0.62122107 3.7486835 -4.1805587 -1.4259001 -4.084368 4.8561664 7.298394 2.0072358 3.4319832 -1.615596 -1.3042785 7.8728456 -9.005569 6.143582 0.043209016 -1.5660084 5.841464 0.27844328 -0.4620933 -8.225183 0.30312106 6.475903 3.537956 2.670953 2.3353376 6.9845185 5.9122357 -4.442906 -0.09350522 1.7887807 4.3845963 -0.61853874 -5.0933776 -5.904145 4.231364 -3.7578437 -0.20702851 -6.205552 -1.8743106 -5.7753625 3.317025 5.503316 -2.7380784 1.1290518 4.8365335 5.853192 -3.4575276 -2.2730243 2.8766844 -4.5220284 -2.6275787 -9.845795 1.7157228 4.523996 1.8400292 -3.044338 -3.5225313 0.19916357 4.1980705 -1.4588186 -0.34628436 -2.0230374 -2.2787447 -3.2547512 3.7425177 -0.4959515 3.294879 -2.993529 4.035087 -5.099525 -0.7783649 5.8449445 -0.7883407 -6.903655 1.3618807 0.9516312 1.2585263 7.100515 4.278614 3.2589307 -6.2468405 2.8917496 1.1047183 6.471949 -2.5489001 2.2389002 4.031815 3.3185139 1.5481038 5.041013 6.8785205 1.8134592 3.161366 4.504618 -1.711005 2.247245 4.713177 0.53404003 -0.11542228 -5.058741 -6.7422214 3.5108867 -0.09808864 1.1698096 -4.218484 0.3886704 3.27341 5.939809 -3.2210855 -3.6861327 -2.0140967 0.18262547 -7.1826973 -2.0461898 0.04874669 1.3129563 5.6623073 -2.6764977 -1.3036811 5.8648195 -4.7273483 3.1536307 3.5698154 2.6624982 -0.6887745 -0.94388545 -9.658544 -4.461593 -0.57934284 -4.1415267 0.6492218 -6.9530377 -0.9720838 -0.46722314 6.079765 -3.5316741 -3.7313368 0.9875879 2.5023189 -0.5379617 -0.05488176 1.0259383 6.9001284 5.3462815 -3.8922725 2.3132362 -2.3807993 -7.151539 2.6015456 -6.669184 -1.7368554 -5.8009906 -4.498303 3.0729926 -0.87495524 4.971478 -1.04469 -0.094246745 -1.142628 -2.9207613 9.611932 3.2497914 -3.1275969 -1.7148528 4.160183 -2.1502473 -6.576572 -11.861645 -2.785724 -2.4866004 0.68446296 -1.0402687 -5.1284866 -10.479971 -0.24837998 7.789965 3.9657776 4.279758 0.0144958645 10.160863 5.670179 -3.5569463 -8.86729 1.4088875 -2.4317594 -0.080686726 6.010724	Syn-isopimara-7,15-diene is a carbotricyclic compound that is isopimarane with double bonds introduced at the 7-8 and 15-16 positions and in which the hydrogen at position 9 is beta instead of alpha. It is a diterpene and a carbotricyclic compound. It derives from a hydride of an isopimarane.
70678869	-1.8141458 2.8701868 0.7720822 -4.0754194 1.8644104 -5.985709 -3.5317276 3.8671153 -1.5821844 0.74245495 1.7662741 -3.5055444 1.5483093 0.14775994 -0.73436284 -1.9432986 -1.5258693 1.3235116 -6.0248446 2.4755518 -5.878359 -3.4724417 -3.6394522 -4.556085 -1.255109 2.678168 0.77680373 2.4134746 -3.0002518 -4.7230783 -0.5020125 -3.7325814 1.9436808 2.2594454 1.1624547 1.3849243 0.46459815 3.194591 1.2884167 5.1432076 -1.9937023 -2.529421 -0.680009 -0.0047049075 -5.6002617 -0.14455873 0.8260988 1.6279356 -1.9896307 2.8898222 3.169814 0.8589476 2.732369 3.1077285 2.3683817 -1.6615099 2.5653932 -1.3145355 -2.6682272 -2.094286 -1.8245416 -1.0417875 4.1925635 1.6890813 -2.8208578 2.0732071 1.3291644 0.83060896 0.9612987 0.23394187 0.17848343 4.5658126 -4.4140735 -1.529994 -3.7536347 0.6411406 -3.9003122 -0.89485776 1.2475994 4.9447656 -2.4138358 -2.165801 -0.39129633 3.2153172 1.3925792 -0.5918633 2.8945534 3.2749565 2.9473467 0.3358931 -2.361222 0.98317415 -2.0077834 1.4843465 -2.1673975 0.5677359 0.19107357 0.44634545 -3.68535 0.21177886 0.32008252 1.6067576 -3.0892673 -3.2775998 0.49929273 -2.867581 1.4536408 -2.3203006 0.07830775 3.8522282 -2.5995977 -3.9949403 -3.024576 0.3865724 2.9935458 -2.1479688 3.6003609 1.9456073 3.4149065 3.4967895 3.1938548 -1.3368816 -5.1484494 -0.27735618 3.349843 -4.5140963 6.5301013 6.2467456 2.555695 2.3025153 6.8796587 0.058671176 -4.1960506 3.9305434 5.7191424 1.0189812 -0.5960962 -3.3646753 8.673766 2.9532046 0.11832009 -0.80734324 2.5190706 6.140875 6.297223 -7.349101 -0.15882334 3.717123 -6.4406123 1.30978 3.1820407 1.7159379 -6.2256827 -1.0382162 -1.3694034 -0.30105662 6.675688 1.6902298 4.70022 -3.2970812 -4.860381 2.1836376 -3.9416518 -5.008241 2.45919 -7.6201296 5.9796095 1.9552317 -2.613293 0.66343427 -1.9010876 1.163785 2.7164514 -1.0854331 1.2237475 -3.4505355 5.5608087 3.8628073 -4.0016212 -6.9236817 5.263426 -1.3427236 -2.622014 0.3705902 6.422497 -0.2811014 -3.2567785 2.2659755 0.7153441 2.870206 9.984674 5.4893947 0.13776913 -2.7033591 -4.4863667 0.49032548 0.18040387 1.3607386 0.38485107 -3.3568506 -1.5243188 -5.3249316 3.187505 2.6840312 -1.6899894 0.7503773 2.3977244 2.5592694 3.937006 4.4822345 0.48077637 2.3167038 1.729235 0.95702827 3.4680333 2.2754142 -4.9965568 0.27386445 0.41524452 0.40699565 1.3835185 -1.6652591 -4.1523185 0.9817315 -7.1032877 -1.0354034 0.21351388 -1.3660067 -2.3756535 -0.37043917 -2.3305347 2.7996569 -3.5294232 -2.6639612 2.2842627 2.4630988 3.6093302 0.38070232 1.3023176 2.208438 3.0708795 -1.2300458 -2.446004 -0.67262214 3.514726 -3.2241054 1.7885989 1.2039391 -2.089708 2.0846233 5.046659 2.804154 -0.20729318 2.1794062 -3.5342495 0.55089694 5.4191203 -6.333215 0.98764825 -2.314347 0.9064787 -3.3911428 -1.0949018 0.83273774 -0.14449432 -0.11891271 1.0771494 1.5463672 4.440193 -1.1604296 -1.8825153 2.0938783 3.5661373 5.305872 6.447554 -2.4160147 2.1704178 -0.06140545 -3.4842129 -1.3600476 -1.7342463 -2.5293775 -2.6398027 1.3742787 5.902897 -2.977606 1.1841054 -0.07085985 2.087042 -2.496036 8.428835 0.6497053 3.2272842 -2.656296 -0.64150774 -3.2070954 0.28996903 0.44621226 3.202939 1.6206918	Carnosinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is a conjugate base of a carnosine and a carnosine zwitterion.
442277	-0.32713217 4.8510933 -2.2476168 -1.8331605 1.1818386 -7.110306 -5.7586117 1.0810561 -3.2065477 1.7265242 6.0123944 -5.978841 1.2098587 9.640093 4.4950337 0.006093947 3.2960703 0.88742185 -7.3948073 5.1737785 -3.7712088 -2.6938422 -1.0923048 -5.293096 -0.0831873 0.6670049 -1.140669 8.675146 -1.5005997 -1.6223395 1.1727146 -1.1367419 3.766899 3.6812623 0.62912226 2.1788378 1.8732365 1.7240655 -1.0136635 -1.9798524 -3.0389109 3.532573 2.8774517 -4.1674967 1.2712203 -5.837237 7.0444446 -4.74745 0.051785067 3.6688526 5.183177 -0.462412 3.112871 1.7339835 -1.1851814 1.5994003 -4.6427555 -3.1429331 -3.3931074 -0.3941803 -1.6219234 -0.87578875 -3.4586399 2.350874 0.25133133 -1.0752604 0.23575616 0.49176714 -0.38380748 2.0059242 0.7037015 1.4468442 1.03264 1.3281293 0.26652533 -3.2364306 -5.857146 8.021267 6.2674894 4.8342547 1.7026739 -3.6439686 0.44061393 -0.51649565 0.26478338 -2.935402 -0.10463372 -4.675349 9.424166 -3.3559515 -0.36068892 -6.11694 -1.3250169 0.6801774 1.1376036 1.6957674 0.30963835 0.15166746 -4.5241694 -0.5562209 -1.0293732 -6.6330786 -6.3258 -1.9932101 5.1089735 3.084024 -1.4916806 -6.1583896 1.3269434 1.8450499 -3.3650863 -2.9409025 -2.1722622 -1.6240215 7.356187 -4.2518463 2.7038116 -0.66330034 1.7380983 4.859702 1.9379201 0.4178798 -3.686075 -0.8366883 8.291292 -7.5910277 4.819752 5.0388308 -2.268537 2.9915566 3.0168443 1.5900728 -7.295099 0.73128957 7.1790433 4.474463 -0.70659024 -2.0070202 1.2452705 5.146162 -2.3487592 -0.28217736 -0.020650715 3.9109957 7.1269794 -5.269185 -1.62516 1.1520116 -5.811721 2.4581447 6.440816 -3.8350973 -10.184922 2.3224514 -1.8528848 0.466272 4.3173842 -0.23124596 0.38994008 -7.352862 -2.5123243 -0.49928096 -2.4760215 -3.062067 4.568378 -2.2877655 8.680678 4.0439334 -2.8242881 -4.736167 -1.0677396 0.36478835 5.0515356 -1.3054963 1.3011 -2.6541147 1.5727537 0.8070869 -4.066206 2.9871886 4.5884857 0.38485438 -6.8179483 -2.5366337 3.8352506 -0.7911186 -4.2289586 0.4401457 -1.0891633 1.056892 4.33189 -2.7698653 1.1716733 -1.1108943 -5.278543 -1.5317044 4.293521 -1.7087973 -0.58430296 0.07371861 3.1705053 -7.538173 2.5557737 3.2130184 2.5548215 1.0420568 -1.6406033 -1.4803383 4.487425 2.759999 -1.6745801 4.045902 0.80948484 -1.7394348 3.708525 2.2784364 -0.6426893 2.072349 -1.2800553 -2.9851363 4.8236246 -8.93918 -5.8808136 -2.0733716 -4.588203 -1.6672717 4.73248 -2.0385637 0.6308865 -1.980567 3.3456013 6.683273 3.516493 -1.8403186 -2.5592966 0.1625976 -2.6636913 1.4313793 -0.03717268 -2.7647932 -0.9539095 -5.8985186 -4.3875427 0.46455854 -1.0589769 -2.1312773 2.9032211 0.095515534 -3.2035186 0.3527578 0.950672 6.605748 3.7090375 0.6247888 -3.7077088 0.65944606 3.3678195 -4.5168877 -0.5835406 -4.7014832 -3.102055 -2.665822 -4.506182 2.4859657 -8.079199 -1.6595709 -1.8585877 0.4055927 0.8095705 4.37185 1.7008996 -2.933365 0.095292374 7.16227 8.79079 -3.8317227 3.4304466 3.845375 0.31889224 -0.464549 -9.123876 -7.020006 -5.4190917 7.029198 3.7687938 -4.979362 1.6468519 -1.3944747 6.6313157 0.55824095 -0.010900907 0.50792295 7.7130275 -1.6524569 1.7373832 -5.4875035 1.8501863 -2.5774791 0.75580287 5.6992564	Broussin is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a (2S)-flavan.
86289807	3.9548488 13.814881 -1.5618804 -8.308323 -9.780626 -16.65307 -12.05288 0.9979952 1.8138592 9.952542 13.131135 -7.511107 -0.64697665 12.023268 5.0929203 -2.3826346 15.483573 -1.1143761 -22.52317 8.546686 -2.622402 -17.596912 -6.6516447 -3.9234836 -8.540774 -4.3730707 0.012796938 19.778088 -1.5441234 -14.587543 0.9200129 -6.3838477 -2.5030823 10.0686455 12.503625 3.5297794 -0.09559028 11.846582 -2.8866107 -0.29188776 -9.54492 12.674579 12.660111 -11.042123 -6.094336 -8.323677 5.1615534 -0.09570983 -3.0530763 11.179297 18.25224 -8.081765 7.911198 2.516119 4.359149 4.7938504 -7.0044794 0.9592179 -8.783718 0.5982928 7.4454775 -7.148471 -3.6991134 20.23401 -8.671855 2.633297 6.0932364 4.615264 3.0904214 -0.5923693 -6.7850304 8.05993 -14.82153 3.2448323 0.33493996 -2.6817832 -14.803046 16.456898 7.2203846 16.490736 -4.939716 -5.1124744 1.5511816 11.369443 -2.1609783 -10.424798 8.005349 -6.7545466 18.871243 -3.6404178 1.0217583 -5.572676 -3.5716126 6.037464 -5.405046 6.1791 7.015138 4.0870886 -9.7620325 -8.272014 2.41281 -13.305144 -13.453893 -4.9738207 9.457886 5.196178 -3.7588577 -18.31326 -2.6906054 9.594852 -7.589135 -1.9977462 -3.924555 -4.3257365 17.969215 -7.902014 4.190771 3.9706097 7.038542 10.768565 2.434545 0.46804565 -7.84152 -4.851114 15.202794 -22.294428 16.470833 10.315789 -1.3675046 10.182489 8.447718 3.4146335 -18.982916 11.011193 18.476814 7.6473856 0.15692022 -3.4236612 12.99833 15.531183 -6.1385756 -1.8843197 -5.591947 3.8629718 18.484083 -16.650808 -6.528569 8.636046 -11.758417 -0.7479076 6.4076324 -3.778585 -23.005623 4.4837 4.8940806 1.0932993 10.735593 6.8495445 11.809277 -13.958417 -13.323096 2.128877 -6.2438364 -7.516333 -4.64173 -2.50115 27.466322 13.128933 -20.589735 -5.9102607 4.8862476 12.045825 7.2406254 5.055248 -2.958498 -7.5662766 10.491091 13.113843 -8.725274 -2.2241755 2.7236958 1.7956518 -17.85626 -0.89651924 2.3451505 -0.7010961 -16.993101 8.002479 2.4748285 2.1722643 13.818709 6.232086 1.9470265 -5.682569 1.7945125 -3.235728 16.322962 1.4722329 0.67354476 5.953718 -3.3648338 -8.0894985 4.632947 15.843515 5.798112 2.9449463 11.581506 0.3350555 12.359002 12.965124 2.3406913 3.0696282 -4.0973625 -8.776426 3.9407785 5.351939 -4.4678817 3.1859326 5.603454 0.71859795 4.3490014 -9.486075 -9.555304 1.101043 -12.025129 -5.979182 2.2509236 3.219461 2.847085 4.908677 9.37114 14.50355 2.7152984 -4.2841372 -0.4032417 4.479777 1.7870686 -0.8687241 -7.7756257 -9.948298 -2.925964 0.5045887 -8.942041 1.8825 -4.452179 -9.658554 -0.7307781 3.6957588 -10.900351 -5.0088425 4.4094663 7.445734 -3.7151685 -1.8283955 -2.4846897 8.725596 5.038825 -8.282367 4.4303 -1.1892748 -7.5933127 -3.9705372 -6.324922 -1.6849867 -7.228555 -4.2892256 -2.8090136 1.8636848 5.7934847 -0.618645 3.5587738 -7.150179 0.7585792 17.829025 16.267538 -4.4938493 0.17034721 4.879522 -2.1285336 -3.5573695 -19.451632 -10.392222 -7.587175 10.816277 3.87021 -8.263478 -1.5745049 -2.890051 12.967578 2.5220523 10.286614 -1.9140396 23.134068 -0.5732258 -2.8032863 -22.39552 4.086797 -3.0778036 4.6551003 14.41359	3'-N-debenzoyl-2'-deoxytaxol(1+) is an organic cation obtained by protonation of the amino group of 3'-N-debenzoyl-2'-deoxytaxol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3'-N-debenzoyl-2'-deoxytaxol.
70678671	5.7559147 25.261385 9.642401 -15.71906 6.7393913 -40.83664 -0.91291106 14.137416 6.0139914 11.073214 12.251018 -26.489323 -12.462308 6.3438597 2.1508436 -10.203936 1.990962 1.0696244 -52.423897 14.776797 -25.07141 -30.736208 -13.928432 -33.354176 -21.450232 23.605988 5.0653777 23.832968 -9.858677 -20.094742 3.6238306 -11.630292 1.9992484 25.595009 39.428036 11.905845 -14.657326 41.84094 -4.751568 16.098068 -24.09321 -15.969489 -6.572663 -6.513585 -27.599642 2.0510378 -4.969804 14.903346 -5.0446024 38.02055 29.281815 4.6319895 25.927994 11.866366 34.55473 -15.754937 -0.5581498 9.559793 -7.6060715 -10.251586 4.8641777 -34.583317 7.813631 34.54629 4.986199 1.4252965 4.311004 2.897151 3.6801722 -14.925508 0.11628741 3.5135791 -23.88846 19.54074 -3.5016296 -4.7802744 -24.914778 25.658804 1.7415242 6.6123 -24.909264 -17.817598 -5.412372 16.53032 8.428997 -3.9173858 24.580242 12.147308 35.48309 -15.239458 3.8680325 9.50799 10.710319 -0.06986314 -0.7837063 -4.162607 19.253937 3.0798526 13.365252 12.275906 25.757248 13.280503 -29.283823 -3.1787188 -5.014247 11.033734 3.2940881 7.8969774 11.417961 24.814161 -22.794086 16.789467 -11.068002 -4.2201676 24.711864 -13.380156 -8.947193 13.028883 28.515501 28.94724 38.265163 11.132988 -37.80823 -5.08506 14.4099865 -53.901848 36.23058 36.07147 -13.712855 25.585312 24.28549 -6.7228723 -23.268108 27.480242 44.91757 -1.0838946 20.162256 -1.008627 47.33776 14.408752 -21.600174 2.019697 5.7548842 14.674581 53.333168 -38.572876 -18.636208 44.473125 -33.3665 6.1112585 23.364391 6.145757 -29.612377 8.899239 -10.969611 16.56079 38.773502 35.552097 53.970844 -8.58102 -41.506683 8.223958 -26.196236 -15.545384 23.313543 -2.3166792 50.56519 25.750656 -25.436708 13.77601 21.16861 36.68539 7.6881437 -3.312265 -8.738644 -0.26339233 44.777416 26.569702 -26.183163 -28.614292 -12.63574 6.0028987 -23.503021 2.814423 16.374147 3.2328146 5.045308 -10.374951 15.126257 16.588247 14.010349 36.198723 -2.2442222 4.544241 -1.9679608 12.752246 3.5888972 16.04095 8.003288 3.2744906 -15.0763645 -4.782964 16.503109 24.332579 13.734844 -13.399917 -2.091857 3.4444377 4.731397 15.698337 -2.8719053 -5.63954 -0.8620354 -18.790213 -9.3364315 9.146681 -19.25946 0.69520235 28.626713 -16.533274 -11.640273 4.959521 -9.718382 20.715271 -40.40558 -12.947429 -22.550098 1.7622162 -7.3425417 19.626846 0.80367893 8.909383 -10.007692 -4.646399 -1.0240754 -0.21831256 39.98671 -0.4974595 -22.630907 -3.6913886 -6.3212953 -9.939104 5.248341 -8.744666 24.104961 10.433872 4.594951 -15.275368 -8.791243 11.207159 16.111507 1.6490438 -8.963665 14.902701 12.369649 8.259886 9.507883 -36.25834 -22.529078 -0.7941779 -5.0007715 -16.82853 3.2885172 -9.892919 17.925062 -5.0187984 10.559944 -8.839012 27.805704 -10.165588 -9.695179 -4.4892693 4.048206 0.34768108 24.629238 43.253273 -11.058239 -24.17427 24.374346 0.35326672 -2.5397654 -11.653919 -7.9362736 -6.1488867 33.2394 -4.2236733 -3.58833 -9.948816 25.309294 14.305821 21.901936 -3.0256839 35.733864 -5.212654 11.73803 -33.83056 4.669069 -4.2211456 21.486944 16.617102	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-) is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0).
118987294	6.861255 20.568863 3.5129905 -8.787623 4.046359 -22.481817 -7.37939 12.936197 -0.49421835 11.194483 15.754266 -16.25389 0.8698518 5.7040124 0.33086646 -8.618502 6.3648367 8.872793 -31.457615 8.102332 -11.2195635 -10.682068 -7.3770394 -18.97389 -12.494182 9.613465 -1.1907771 21.041647 -10.306869 -15.604518 0.72274566 -5.995383 -1.081611 13.787102 23.933144 9.068718 -3.3233705 22.674103 -1.0112561 4.6554008 -7.2190804 -6.0414214 -4.225553 -9.038428 -22.3905 1.4306158 0.86224365 6.2466884 -2.5280912 12.890598 20.353802 4.137874 13.602332 11.623923 14.337092 -12.608554 -2.1624193 -3.3629584 -6.673171 -9.802749 1.2226502 -18.719213 5.0073705 23.995842 2.1370082 1.8461082 3.1680048 -0.28054428 11.720942 -5.111666 3.4965205 2.879361 -18.4175 11.73334 -3.7215798 2.4309182 -14.437937 18.798779 6.015037 6.505506 -11.273774 -7.4970636 0.35297257 12.633372 1.1355864 -0.8464089 11.965096 8.629925 24.108406 -16.566498 1.6365939 3.5176773 13.200011 -1.2171792 -4.967471 -2.180739 11.442943 -2.4678888 10.722131 6.7172575 11.646876 7.7946763 -17.010353 -2.6254365 -10.086504 6.0783896 5.812381 -1.7123017 7.5843344 21.121403 -13.326303 2.9888394 -16.7939 -4.9086404 11.384754 -0.5525115 -7.2003083 6.018268 17.251766 17.074158 25.638208 2.1160867 -18.162462 -1.5577872 14.261238 -33.9906 26.416264 25.80837 -3.3307786 22.572369 19.250608 -6.243247 -16.087849 15.480821 28.689999 -3.1337895 11.787358 5.313513 28.874 12.830163 -8.186468 -1.1245822 1.4824182 10.977527 30.550104 -27.70548 -9.022156 29.44494 -23.581942 3.5920782 12.606663 0.64148074 -25.819532 3.6004913 -7.9923754 10.381764 18.852032 24.549404 32.8753 -10.02841 -23.883327 3.2640727 -19.68262 -12.819041 14.420846 -5.895018 28.176474 18.355362 -15.03341 8.686705 12.466581 15.9156475 6.0501328 -0.5724452 -3.7437656 -2.6061902 30.497099 9.899702 -11.658026 -11.883187 -1.8166269 2.388641 -11.173056 -0.53983843 15.714631 4.916245 -1.5997726 -3.4270382 8.594049 6.7751923 10.40679 22.373867 1.2462137 -2.0224502 -1.9054163 8.163991 7.055405 6.000504 2.8976262 2.6490605 -12.348625 -5.635705 10.212426 12.61601 8.941332 -5.2915697 1.6324298 -4.3809304 6.8564825 7.983987 -4.9619465 1.8515143 5.3847156 -9.659536 -0.6843571 3.6083822 -6.201286 0.24597746 19.483425 -8.0314865 -8.14454 0.66962165 -12.05381 11.193102 -31.452362 -1.9919068 -13.725828 -1.2692697 -5.7529674 5.9798527 6.266753 9.579852 -5.9078326 -7.3344417 -0.922456 1.0273987 26.32281 -3.342455 -12.149992 -6.8197503 -0.3560161 -6.112024 1.1186869 -5.590287 8.408203 3.008944 2.4301445 -6.756538 -5.618955 12.376734 14.707031 3.026537 0.052962437 3.1963186 6.298332 3.052968 9.760928 -20.997728 -13.636808 -6.0269885 1.3274977 -10.391878 -3.7183008 -5.1580143 11.158766 -3.0888832 4.9402337 -5.387081 12.7531805 -5.789888 -6.4867754 -1.0064623 7.1343555 -0.73943716 14.01709 25.830002 -3.2451468 -13.678284 11.646368 -2.3544958 -3.8948042 -4.776051 -8.939006 -1.7559232 16.86523 0.325198 2.3748128 -11.9345875 13.5444355 7.3646526 13.303606 -1.3846166 19.30034 -5.772451 9.250736 -14.94918 2.718965 1.539731 6.159177 10.957118	1,2-ditetradec-7-enoyl-sn-glycero-3-cytidine 5'-diphosphate is a CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as tetradec-7-enoyl. It has a role as a Mycoplasma genitalium metabolite.
86583501	30.811611 233.88385 0.47551867 9.5914135 78.9816 -319.00806 -62.303375 150.40846 179.52898 79.60095 99.93007 -186.19693 -73.57922 238.6043 66.38057 -47.773254 73.92432 -26.93179 -401.39615 176.72768 -163.25696 -154.14131 -228.99178 -81.45279 -162.35872 6.092812 -44.78402 144.41687 -11.920197 -147.1968 29.467722 32.388054 64.13012 105.26342 247.34846 7.2192216 29.020617 135.6858 34.71752 -93.429924 -113.04908 80.68019 -55.540203 -67.63672 -147.72641 -13.984932 54.177486 31.96788 16.442738 119.4849 190.0714 -56.714115 101.80646 100.862114 159.58586 -71.05602 -42.983566 -50.78105 -136.98541 -93.78338 30.995502 -70.74623 77.973305 107.42932 -109.48402 6.4554887 34.248817 69.59437 45.668674 3.6434128 24.493782 42.560646 -183.96556 70.008484 -20.42684 17.65807 -208.82086 183.95134 55.963737 92.467804 -62.272102 -127.78324 25.91725 76.40184 -26.487041 -4.071516 175.03627 75.86094 132.25024 -143.76617 -51.18801 -68.74689 58.69151 2.799817 -80.59501 -24.14264 133.27907 -38.09141 18.521322 -27.792751 56.41169 38.31824 -205.78177 -4.7375855 105.771 -20.135136 99.698265 -25.286331 40.833927 171.16068 -140.81001 -20.500967 -54.346966 -47.68605 237.81628 -64.50428 -11.988688 4.8130183 209.59608 129.57156 186.08458 -23.064095 -320.22534 -26.94424 161.88924 -214.6839 334.54645 131.41026 -57.226513 193.22302 75.17433 52.494987 -208.84158 222.34006 373.2701 47.927547 125.91364 -11.574577 217.01521 238.9766 22.689655 -63.416424 65.785904 130.0552 324.4534 -90.87905 -73.24907 302.83426 -241.29451 25.44812 220.19534 19.007753 -317.31247 -11.181979 -59.712482 83.98693 266.62878 180.32884 216.601 -131.7395 -123.37163 -21.51588 -285.71207 -58.142853 73.66475 -160.56017 435.10693 107.192024 -125.71898 -48.69532 92.80484 34.210014 190.78471 -113.490204 35.98796 -47.123775 174.15086 34.51723 82.47672 84.32493 -60.14448 5.447649 -56.29333 -74.98779 159.40741 -65.09387 1.511145 -76.6807 15.55401 -111.14736 210.25111 29.652561 29.486568 -9.316736 -68.71324 95.13092 -13.467308 -93.01105 -62.865818 -18.062336 -16.540888 -122.67168 112.56106 174.68558 113.2498 79.81926 24.914366 -112.72793 112.11333 141.88255 62.310337 52.036068 -42.00926 122.47722 -23.126526 153.74762 31.299953 106.609566 55.08194 -81.6891 -50.79777 -275.84457 -79.92389 45.546654 -122.19589 -159.0932 -78.83407 -83.432945 83.59085 -81.48731 -2.0261893 122.034256 7.7509756 18.102972 -65.49735 6.1746645 186.35043 -14.561893 -61.24423 -70.0486 34.27032 -113.75716 -89.8547 -24.796593 109.94208 -29.202402 35.236053 -103.095535 -20.561018 -48.42645 113.11387 95.96681 56.052494 23.351702 23.485065 165.14827 -32.910793 -266.5966 -89.84744 -17.928448 -90.73995 -58.913883 -33.335808 48.075108 15.403194 -68.9971 44.432217 48.45492 23.764875 6.329339 33.334496 87.279755 89.470566 -66.53361 268.95422 95.07653 53.95425 -140.5586 7.784853 60.760628 60.964943 -135.37514 -57.67754 15.444084 88.58984 -176.2616 -30.124271 -122.833916 84.3709 -65.59487 39.785923 -73.257835 212.1061 -82.76572 43.406055 -143.08842 -73.662476 14.307584 11.495935 64.08589	5'-CUGCGAUUUUAAAGACCUAGAGUAC-3' RNA fragment is an RNA fragment comprised of five guanosine, eight adenosine, seven uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C.
7009568	0.6890384 2.002601 2.4644113 -5.7840624 -2.5523326 -6.66908 0.021231085 2.9383595 -1.8522029 1.3440893 4.226316 -4.314792 0.3081807 -3.2699487 -2.6859221 -3.7721722 -3.4691424 0.029876508 -2.6720684 1.4428955 -7.1125607 -5.5303993 -4.0478044 -5.4134464 -1.2958293 2.7733572 3.3886652 1.8582194 -1.5137633 -5.081425 -1.098654 -6.138142 -0.08146047 4.0782394 3.3133821 2.3674474 -0.20458686 3.1090176 0.5941557 7.218677 -2.4147098 -3.7010827 -0.2605215 -0.40802816 -4.6444244 1.4773518 0.3647987 1.3670326 -3.160158 3.476438 6.4242377 0.52131695 2.2896748 3.3292484 3.7998161 -0.5823276 3.1374907 -0.5722674 -1.7601355 0.16849235 0.38194737 -1.7839664 2.5697277 2.2484014 -2.9580216 3.0248418 3.1507626 0.40035897 1.9989867 -0.60673356 0.9201715 3.8956337 -4.707027 -1.4710684 -4.6906285 -0.932 -3.741241 -1.1704334 -0.80780834 4.2349215 -4.276533 -4.4040804 -1.9417124 2.0153792 2.5985844 -3.2147038 -0.008455265 4.8986354 0.6157242 2.4189558 -0.85561264 1.8258505 -1.5124294 2.5324974 -2.931856 2.1376688 1.2852569 -0.37315077 -2.979511 -0.015008636 1.8321528 0.70848763 -3.1271307 -2.7808652 -2.100696 -2.0152454 -1.4440813 -2.379052 -0.83988535 2.9046547 -2.7887094 -3.1006944 -3.3701005 1.6369056 2.6597943 -0.890008 2.2252154 1.0928532 2.7054026 2.6461866 4.076726 -1.3843458 -2.954464 -1.5798255 0.86665064 -4.056723 6.127193 6.87171 0.21841028 0.25473294 5.896312 -0.0030797683 -4.3756733 2.998839 2.5927634 0.26982713 0.2314792 -1.1526998 8.293684 -1.2348514 -0.4383984 -1.147684 1.6952884 5.70954 5.4833794 -5.4215345 0.74763024 3.1890423 -1.3768017 0.5486795 -0.09736517 1.0380651 -5.025733 -0.7120687 1.0733112 -0.7333027 4.6699533 1.6492032 3.4950008 -0.6948326 -6.3819385 1.7438757 -1.0240023 -5.0299697 1.076829 -6.3879538 4.8498 2.284933 -5.1833434 2.4503708 -0.32708916 3.7808664 0.2700151 0.08688962 0.42912275 -2.7858522 5.9281726 4.571277 -3.5053792 -8.2981205 5.5910206 0.44004032 -3.2578392 2.7500765 2.0662673 -0.11475839 -3.342546 1.9802932 1.8457494 4.5625453 5.1377444 6.9505033 0.21058385 -2.2764192 -4.5314236 0.26875776 1.2311813 2.599998 1.1359229 -0.94965076 -5.0231137 -0.41928145 1.819702 4.32173 -1.3089981 -1.3736135 3.4947193 1.927082 2.3274662 3.233301 -0.7783309 -1.5039771 -0.85442704 -0.56686294 2.0377433 1.1046615 -5.092278 -1.6517495 2.1963856 1.2549725 0.8177676 2.983574 -3.3109262 1.7050775 -6.5993342 -0.42268357 -0.8350415 1.0628309 -4.8188896 3.202619 -0.45251104 2.9680352 -5.035769 -2.524506 3.8674374 -0.23977174 3.9267395 -0.84465206 -0.16647264 1.6912563 3.4108026 0.9520779 -1.3580868 -1.7382617 2.220912 -2.9605846 -1.2713948 1.8214166 -3.8768156 1.8674703 5.099422 2.244233 -0.22001223 2.9673808 -1.9579165 -0.2658596 4.5277605 -3.9229767 2.4559288 -0.9968055 1.7942089 -3.1945796 0.7607783 -0.0035016686 1.1483216 2.1350148 1.510697 1.510031 5.822557 -2.3346808 -1.6555691 0.6019558 3.9049194 4.5359993 5.009799 -0.7383732 1.9336634 0.23076777 -3.277647 -1.8233716 -3.128433 0.45931855 -2.53581 -0.17065017 4.9778447 0.12618653 -0.2266942 0.3088938 2.9365206 -0.6520703 9.16603 0.86979437 3.5166817 -3.7061234 -1.5471028 -4.913191 -1.1402546 0.01626958 4.8575435 1.6235818	Gamma-Glu-Ala(1-) is a peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a gamma-Glu-Ala.
46931128	3.8466434 11.703229 6.2986593 -12.299525 2.9099505 -16.576725 -5.6842136 8.603905 -3.8373437 7.6109595 10.126568 -14.36158 -0.4878681 -2.629013 -0.94921386 -7.8555923 1.6977942 7.6596284 -25.74349 3.032008 -9.8470545 -10.321593 -2.3978932 -23.123104 -8.675831 12.62543 1.2692492 17.19951 -9.636111 -11.998322 2.5611959 -9.304428 -1.6809541 12.899478 20.008247 9.743376 -9.993561 26.911985 -1.7538782 11.81327 -8.759738 -13.739993 -2.424406 -4.9878674 -18.131609 0.09784144 -4.5678616 9.231455 -2.1900282 19.746994 15.490666 6.0628953 13.872929 8.952737 14.061907 -12.0208845 0.8423519 1.13183 -0.7851963 -5.939521 -2.1716533 -21.376915 1.2652636 23.519693 7.577515 1.2252767 1.0693592 -1.293932 7.5998874 -7.233439 0.3347069 -0.1923213 -11.856067 12.075482 -3.826764 -1.3707204 -9.532426 16.149418 2.204947 4.352318 -14.436084 -5.4545307 -1.1037024 13.279892 5.9390607 -0.64817667 9.765907 7.3550644 23.96689 -13.756189 4.770272 9.78011 10.555796 -1.4038666 0.3269415 -4.5012865 7.448394 0.7600947 10.028351 10.453649 12.911889 7.079921 -13.874473 -1.5293963 -12.356739 10.64052 3.2626781 1.8428646 6.5050936 17.155846 -9.817744 10.794935 -12.663493 -4.4260263 7.4166036 -3.327047 -6.7096744 8.878207 15.03765 18.033651 24.369123 6.548628 -14.244838 -3.127037 9.958598 -34.895954 19.020601 22.705246 -2.9681592 15.937661 19.180084 -10.532595 -11.170308 13.67238 21.92488 -2.0994005 9.395757 4.5480456 28.429235 6.5766544 -15.368175 1.9981104 1.847045 8.886236 27.922478 -29.42349 -11.698154 24.85753 -19.8772 3.377932 9.201081 1.8397479 -15.815572 6.1385508 -9.062424 9.365491 17.157743 22.285725 34.40579 -4.41914 -26.108604 4.8972316 -12.286347 -13.547571 15.78785 0.747572 22.205914 19.396389 -12.726636 13.514597 11.570654 19.241917 -0.010393809 1.1390074 -5.554636 -0.39433324 28.59002 13.064322 -22.058817 -21.629944 -2.0477674 3.4701576 -12.52488 2.8380673 12.799896 6.340779 -2.117202 -1.8559992 9.943588 14.194846 6.241545 25.210566 -2.891586 1.4192984 -0.09710905 5.103521 4.2160864 12.956693 9.720225 4.2284994 -11.548407 -1.389057 8.258497 11.468376 5.4813237 -13.110089 0.24366176 0.5695599 0.08707051 5.299939 -7.7121577 -2.232681 6.1461515 -18.333384 -1.592113 1.5113792 -11.555471 -4.046358 18.879704 -8.776739 -7.042379 11.004014 -10.280313 12.858034 -33.17291 0.93831223 -13.327126 1.9034231 -9.177951 13.220646 3.0228903 4.992464 -7.775918 -9.163411 1.2517304 2.2034228 26.200167 -0.23446994 -14.420661 -2.2573543 -3.637859 -5.7231274 5.332785 -5.3473463 8.749793 6.93569 4.201286 -6.5620008 -7.297059 13.868089 12.010064 -0.6971542 -5.321335 4.0878005 7.137259 -1.7606604 11.584046 -19.239626 -14.558547 -5.763245 0.7904412 -12.642741 0.44990394 -8.018334 11.35911 -2.4595447 4.091449 -8.8674 16.672184 -6.8845897 -9.243196 -5.9535394 3.077308 5.145496 8.146764 27.739325 -7.468744 -10.636089 16.152061 -4.5122623 -8.427698 -2.1090643 -5.256432 -4.1828337 19.263134 5.3996954 0.88041675 -6.733962 16.078022 11.669618 16.003565 2.6387148 18.729053 -1.288482 9.818938 -17.333984 8.846556 -2.509151 9.776401 10.729762	2-O-oleoyl-3-O-palmitoyl-1-O-alpha-D-galactosyl-sn-glycerol is a 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has a role as an antigen.
56655570	3.0951269 6.535844 -1.9117234 -3.7141874 -9.66278 -11.203378 -4.3070874 -2.0565624 6.663419 7.260539 7.8674116 -3.796653 -2.266047 9.625128 2.2534084 -1.3380536 11.516756 -4.230247 -17.153372 5.611857 -1.5525922 -14.56617 -11.178926 0.039343785 -11.670109 -2.6076455 0.99915534 16.414293 1.2054175 -9.144752 4.8923616 -4.0294642 -4.0259757 8.730532 17.039228 -1.1683855 -2.3115113 9.262559 -1.980634 -2.6778738 -5.685651 10.432557 8.300687 -7.350769 -3.7122247 -6.7188225 0.09582001 1.69275 -1.0718207 10.311468 11.144447 -8.582788 6.8454223 1.2821534 8.179006 6.013994 -5.0252695 7.304495 -4.715911 -1.3503339 7.3935623 -7.9238563 -1.955645 19.777025 -8.953096 1.1691895 9.021801 3.3707569 4.960823 -5.2437067 -5.827552 5.4299693 -12.52378 1.2659764 2.728451 -1.6002783 -12.65324 12.828959 3.640858 10.373209 -8.8542 -1.5607452 -1.2757862 11.071984 1.8063487 -9.081731 5.2166166 -4.2189493 15.392946 -4.768298 0.025777156 0.56396437 -3.9898334 3.8598347 -6.7706156 4.0077834 6.030173 3.049253 -2.3748863 -6.4604373 6.30822 -10.349783 -10.556255 -0.34608212 5.9586835 5.175796 -4.3263073 -12.619362 -4.7538443 9.318983 -6.1609 1.8281538 -0.6240307 -2.7334058 12.780002 -5.5875444 -0.4407696 5.192972 8.170862 9.109123 0.9898344 3.946001 -2.1931496 -1.4175667 8.605273 -20.178991 16.61054 7.89686 -4.317677 11.000033 4.291689 2.5100002 -16.514837 11.091436 16.085405 4.431399 3.9628854 2.904084 15.823042 12.468231 -4.435216 -1.6098129 -4.210131 2.510476 7.0873284 -13.067424 -7.136488 9.039248 -8.554151 -3.2688963 -3.6977704 1.565137 -12.381614 4.6650476 7.5111303 -0.45527554 8.210207 7.2796826 13.360951 -7.244234 -14.112285 2.6550677 -4.9885955 -5.8747606 -7.666791 -1.5504482 19.66441 10.2428 -16.361637 -2.282937 5.6271195 14.291925 2.4041393 5.275318 -7.5084143 -4.72332 5.678939 13.831694 -4.805004 -2.1748548 -5.9705005 3.763611 -13.306328 0.25393704 1.7551644 -1.3370744 -7.329566 2.8003018 2.4668946 0.9795072 9.37214 7.3083825 4.578635 -2.207118 8.690986 -0.95773536 11.726317 0.55021775 3.29879 6.719741 -0.2971906 1.5359793 3.6449962 13.466532 5.662961 3.3024063 8.3066025 1.6173049 4.829408 7.9553227 1.5670632 -6.7859907 -6.4288483 -11.177639 -0.29818445 5.7600603 1.6662511 -1.9368312 4.77849 4.31686 1.4340166 -3.259922 -5.5228353 4.1833134 -3.4948866 -5.6206656 -6.7768135 4.433292 2.01623 9.500664 4.143771 3.4716308 2.3476377 -1.7870255 3.0376966 4.4179916 4.3632417 -1.2201408 -10.256847 -10.217569 -4.5542555 3.9835374 -3.5587902 1.6082052 -1.8715659 -3.6674423 -1.7946516 2.2855399 -5.7986994 -7.6720624 4.273421 0.77385616 -4.012252 3.555427 1.3823359 7.4229126 0.5483403 -4.9845915 1.2750632 5.0806894 -7.1987367 -0.4721281 -2.9671175 -3.3110797 -3.8483417 -2.2833674 0.40009323 1.6716434 7.049814 -3.1085176 -0.02767127 -6.9537034 -1.8369273 9.802482 9.75993 -0.07761565 -1.4611189 0.82256746 -1.1296678 -2.0977895 -13.477575 -3.2784946 -3.211722 5.78204 1.7844348 -7.5842614 -8.758764 -4.0995092 9.70514 4.7635016 8.30473 -3.804 18.451052 -1.1961496 -3.763867 -18.54287 -1.1828852 -3.9323692 3.7352574 8.22166	Klymollin H is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a formate ester.
44263322	5.896304 5.728136 -2.25115 -4.764558 -4.7989078 -6.586089 -5.440711 -0.72078013 0.08571975 8.122619 6.595558 -10.693825 -2.8342233 12.344478 1.5501533 1.1224734 7.964902 -3.6432436 -9.633885 6.136842 -9.742944 -8.798825 -9.488882 -3.8489847 -9.316993 3.5546503 1.0841447 18.60647 -1.1312139 -5.9111953 2.7854977 0.7565005 -3.2628055 6.9796467 14.068095 1.6096011 -3.2870646 4.8117723 -6.845122 1.7163974 -6.123905 -1.3423381 10.602368 -1.7380512 -4.468481 -4.021784 3.9417298 -0.0052248687 -0.99258375 7.907614 5.8751497 -3.1642845 5.4503345 0.06176181 2.5929582 4.463265 2.668998 6.3732815 -1.1134858 -1.8795817 3.8715773 -10.820705 -1.1772879 11.604527 -2.1691983 -1.6851931 3.862014 4.37188 2.1846054 -5.449559 -4.9315453 4.0218344 -7.4423394 -1.8338568 4.2644978 -5.770885 -2.9821217 13.255635 4.8714914 4.88465 -3.964825 -1.4202328 -1.890912 8.456564 5.0176935 -7.2179112 6.237909 -4.155468 17.14334 -6.60489 3.599846 -2.139852 -2.4543443 -0.15565199 -2.4279392 6.570288 -2.1997335 3.4799712 -4.4618654 -0.27336502 2.4363475 -8.5575905 -9.234972 0.24974689 4.7196994 4.960777 -8.480997 -4.9329486 -4.665738 9.249916 -9.174498 1.9546313 1.5784136 -0.828785 6.8164644 -6.53754 -2.01956 0.6125562 6.726766 10.455445 5.2497215 4.9333854 -5.1152177 -0.8467069 6.552037 -13.852545 11.206034 7.4843707 -5.5429296 7.9900646 7.6621213 0.20968714 -12.266211 2.691818 9.317692 2.2383769 5.47152 5.2780695 12.596989 7.355828 -9.777866 1.1461372 0.36561736 6.8132186 2.3680303 -8.591323 -7.427104 7.3096704 -6.3906336 0.5536232 -4.0051146 -3.2365522 -9.970871 5.014864 4.1296983 -3.7346056 6.4654164 6.6063128 9.51384 -4.0246034 -7.655218 2.2899022 -7.511719 -6.8154755 -10.266487 -2.1296623 9.451814 2.7852614 -3.8277206 -1.4001544 -1.4429564 6.898904 0.51813483 1.9616728 -4.6557994 -4.935187 1.4413266 10.905143 -6.1922994 -2.1771636 -1.1551628 6.28126 -7.091466 0.03852078 6.612324 1.3843219 -0.90997314 1.2053097 3.1719937 6.591659 7.4365973 9.488775 5.200947 -7.5348663 1.4421952 2.460267 7.2057667 2.2148309 3.6779602 4.556279 3.7942004 0.9801962 7.663966 9.309459 4.713906 4.345805 3.909493 -1.8062696 1.0895201 5.7667923 0.620438 -3.0002098 -6.376392 -7.039209 0.71610725 2.9678369 0.5570403 -3.8725913 0.51391125 0.34639508 4.383227 -5.4696484 -4.916906 2.0802064 -3.104787 -7.3647227 -4.2135286 1.4637454 -2.183144 6.806632 0.8143637 -1.1750304 3.7287345 -2.6325035 4.386434 1.8921219 6.174003 0.8892852 -0.86638594 -8.413129 -8.242687 -1.3129874 -3.2856221 2.0906124 -3.315498 1.5036501 -1.0458997 4.9950147 -3.7057226 -4.021082 4.5945935 1.982377 -2.1370692 3.4349878 -0.028096065 6.4174585 6.1816473 -4.3934336 -0.98648226 2.6063747 -6.521646 0.56865597 -4.5076118 1.624851 -3.598776 -2.485645 3.268019 -2.4169712 7.0907707 -0.6880124 -1.7842925 -3.4979472 -4.520952 7.230247 9.618055 0.45372775 -0.6281104 -1.4675002 -1.0901618 -7.9423003 -11.488546 -2.6270864 -0.6230706 1.0889235 4.0782213 -8.006731 -11.843198 -1.9012132 11.754677 4.5708647 4.425957 -0.008211203 13.955665 -1.796666 -4.03553 -15.719974 0.5941009 -2.7638848 1.3821876 7.1642876	4alpha-hydroxymethyl-5alpha-cholest-8-en-3beta-ol is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
24899923	4.277218 3.323324 0.046300277 -4.0365305 -4.49569 -2.1303258 -2.8104944 0.34563816 -0.33329922 7.1258125 8.511059 -7.5473166 -1.5504133 6.0473895 2.0202293 -1.7828103 9.870496 -1.604918 -8.4822035 1.401561 -1.7270346 -9.198753 -6.594074 -2.1969297 -6.550712 3.6597803 0.6954542 13.590401 -2.1051257 -7.2397323 1.1228676 0.5328662 -0.8707642 4.9864626 9.673132 0.72025514 -2.7025218 5.535505 -2.387818 1.0742987 -4.164418 2.097546 8.886092 -4.830462 -3.652608 1.7279828 -0.48403573 0.5227562 -1.962421 3.7028246 3.9416726 -4.7113166 2.7553306 2.167684 1.7275844 7.333906 -1.8787622 6.4998436 -1.203497 -2.1769075 6.602998 -6.718756 -1.0308001 12.338218 -3.5957618 -2.4230926 2.2733521 3.254375 3.0582216 -3.5587745 -2.9699202 1.8536614 -7.9605346 -1.2832253 2.994024 -3.427837 -0.75131595 9.10687 3.1143084 2.9882 -3.5526557 -2.4278915 -2.3854468 7.431686 2.6560624 -3.9320157 1.0300062 -3.5308568 10.017095 -3.3933952 3.4196804 0.06458783 -1.1836394 2.2261882 -1.0856243 4.725828 -0.16589704 2.1780033 -3.369643 -1.0428867 2.6868095 -7.991833 -6.196619 0.014051147 2.3462234 5.211143 -4.704664 -5.974489 -1.3408769 8.219289 -5.1709304 4.9651833 -0.9909618 -2.9231079 6.1438065 -4.848034 -0.3135095 -0.089954734 3.2292962 9.548551 3.1985614 3.9631708 -1.9431312 -0.6486946 5.6811013 -10.3628845 8.396964 3.4135246 -2.0990002 7.1174874 0.9261081 -0.11455086 -9.542824 3.76121 8.189798 3.4134846 3.3293915 2.7490838 12.998385 6.701026 -5.519225 0.503377 0.330119 4.890431 2.0629737 -10.796195 -7.8816347 5.659315 -3.7841787 0.43892634 -5.5402017 -0.31570557 -7.431571 2.8234556 3.8700502 -0.5314863 5.279068 6.10612 9.746418 -4.991955 -6.989413 2.144702 -4.2574964 -4.92339 -6.381839 0.47038972 9.30802 5.1633186 -6.1896467 -1.3528206 2.0317993 7.283309 0.0031070262 1.3421522 -4.8480864 -2.0855005 1.7112752 6.7322598 -3.9450457 -1.2307506 -3.9131186 1.1377026 -8.993574 0.62387824 5.546433 0.80248857 -4.395156 1.5748439 0.3663428 1.2633663 6.1492715 7.171564 3.8543398 -4.6684127 3.2175186 1.379298 8.180614 -0.8016107 2.0843918 3.2298849 1.010741 2.8501382 4.4417415 8.729964 1.9444462 0.75659937 5.2212043 0.3353066 2.6247058 4.5404086 -0.8612053 -0.5057497 -2.9855633 -8.524409 5.2388 -1.1600351 0.048938796 -3.4307063 3.5802946 2.7287447 3.8676465 -0.7371825 -5.9590597 1.2426074 -3.320403 -4.1433887 -3.2134373 3.444723 0.6270999 5.783866 -0.9935603 0.18611303 -0.38348502 -3.1695874 0.47950405 1.8155465 3.2370856 -1.7506744 -4.9425297 -9.168964 -3.2413077 1.2089543 -5.230125 1.662008 -4.3640237 -1.5110195 -1.3874692 4.545208 -3.8933108 -1.9552536 3.427236 0.3675383 -2.313029 2.043823 0.94570506 4.4758153 5.0310664 -4.684045 0.591083 -2.1771379 -6.8005104 -2.8616767 -4.2439384 0.2473977 -2.0120802 -1.3885243 3.5918672 -1.2558461 5.271785 -3.9644814 -0.8950679 -1.5019485 -0.39327252 8.14229 4.6809216 2.6305757 -3.0059867 0.7199743 -2.2973146 -4.0103264 -9.807117 -0.71423167 -1.7198995 -0.8885628 1.1500187 -4.927883 -7.5909715 -0.378268 9.678053 5.4652157 6.380324 -1.9719665 9.98756 3.2869642 -3.971434 -11.243162 1.7615477 -1.1686634 4.754814 6.560507	8alpha,19-dihydroxylabd-13E-ene-15-oic acid is a labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial parts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a labdane diterpenoid, a diol and an alpha,beta-unsaturated monocarboxylic acid.
23657951	-1.1413344 3.2530046 -0.7424737 -1.622117 -0.65437794 -5.760115 -1.9167588 3.702826 -0.6882128 1.0313723 1.605204 -2.86841 1.1830953 1.1612868 -0.22759534 -2.2677119 1.508815 2.1042674 -4.777098 2.4207494 -3.3791726 -2.9677148 -1.3589444 -4.620004 0.32632983 0.3550324 0.66644114 4.3077793 -2.2588227 -4.546078 -2.7865846 -4.153592 2.264572 2.85036 1.077088 2.85258 1.63618 3.2813094 -0.3097178 3.9073346 -1.0812111 0.4826942 0.822883 -1.9107395 -3.896714 -0.5226402 2.0979667 0.44909987 -1.7804176 1.9897658 4.5657945 0.7627655 2.8696792 3.4996347 0.39859313 -2.2401416 -0.75859684 -4.6481004 -1.622072 0.1331023 -0.833365 -0.96130455 0.031473525 0.5036168 -2.0478792 1.2101659 0.50972384 0.38422698 1.9031224 0.39607537 1.4789499 2.9919043 -2.1084523 -0.16919577 -2.4936957 -1.508545 -3.9395623 0.49536917 1.8315728 4.215869 0.46776205 -3.6330059 0.18223405 1.446109 -0.6272051 -0.976252 1.0006855 1.6599243 1.5486548 -0.9381668 -1.3465986 0.6162784 -0.13346598 2.205466 -1.0612161 0.75313854 1.0053483 -1.042976 -3.6933615 -1.5212656 -1.4487259 -0.75279653 -3.7699993 -2.7642133 0.114524424 -0.48902655 0.6750126 -3.6934485 0.32388678 2.8475044 -0.6876354 -3.2918203 -3.8417923 -0.28271368 3.0978148 -1.102666 4.3000355 0.58447516 1.0543737 3.7424355 2.607801 -1.8322967 -3.145171 -1.5393112 2.6246672 -3.2397084 4.4057713 4.099716 1.4160879 3.0026262 5.123439 -0.7678231 -4.6122284 1.8958375 4.2374034 1.3303765 -0.17198917 -2.183301 5.2264175 4.4467044 -1.0660233 -0.7600719 0.25027958 4.323643 6.2618837 -4.455564 -0.49139374 2.5619416 -3.3471372 1.7488724 3.1087534 -0.121862814 -7.778086 -0.8994414 -0.10873242 -0.5725099 4.6092906 0.517324 3.1892836 -3.5136576 -3.8260057 1.637672 -1.7624888 -3.555435 2.7732933 -5.1912827 4.4127336 2.53863 -3.8789499 -0.29237765 -0.5333824 0.115552224 3.050079 -0.18636376 1.2345785 -1.6863077 3.1289523 1.9862518 -1.2374778 -2.2130623 5.6865573 -1.2600943 -3.2492821 0.35482198 3.4073944 -0.80351347 -4.452574 2.7865913 -0.4489455 1.5823767 6.317701 2.2944374 0.17252426 -0.588392 -4.8078465 0.43870538 3.667563 1.388243 -0.89048654 -1.9417384 -3.2503674 -5.166469 2.3146281 3.007659 -0.3147427 0.572492 2.1869843 -0.10616475 3.6176312 3.0451517 -0.773919 2.9790416 1.334631 -1.0607326 4.3423123 -0.55523825 -3.523393 -0.5454412 0.7266706 -1.1047239 1.0746107 -1.1897845 -4.588173 0.44349337 -6.4405866 0.36114722 1.5798594 -0.041615814 -0.9727291 -1.7809004 0.5154864 3.4682732 -1.4647932 -1.7693126 -0.10745829 0.095071405 2.418168 -0.77535564 0.13104025 -0.29364786 1.8819177 -2.0594275 -3.0417204 -0.6891279 0.568699 -3.3498895 1.9163432 1.9717171 -2.3209224 1.7479671 4.6315994 3.1566532 -0.35212588 0.25688642 -3.3033552 0.84733385 3.600717 -3.7996345 0.45791724 -3.4155025 0.6296135 -3.285966 -1.6416438 0.253678 -2.6245227 0.43426108 -0.055795282 0.122419864 1.617104 -0.89908093 -0.16874114 0.09394772 3.039553 6.1306624 4.2942934 -0.46175927 2.4135761 0.73482585 -2.1460152 -1.1253169 -3.6868527 -2.1362984 -2.3290434 0.86317396 2.6167479 -2.4265018 1.3212123 -0.5416277 3.2001746 -1.062825 4.679113 1.0431603 3.930627 -2.021011 0.2838798 -2.7592103 1.3270292 -0.56362617 2.8295236 3.2259414	4-(6-hydroxypyridin-3-yl)-4-oxobutyrate is a 4-oxo monocarboxylic acid anion that is the conjugate base of 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid.
33002	0.3098444 1.5099676 -0.72223747 -4.357388 -0.36346704 -3.3669431 -0.5197139 3.0836444 -2.6463668 1.3660413 1.6415839 -6.4304256 0.0053482056 -0.8169136 -1.3548822 -2.5363364 -0.88259333 0.99883914 -4.9671264 0.30148336 -3.8002865 -2.4170392 -0.85704744 -7.1978335 -1.4714651 3.2564106 0.6464898 5.450859 -3.3545113 -3.444878 0.3877806 -2.7350218 -0.5791745 4.452053 3.9651697 3.7959151 -2.970923 6.7903485 -1.9311079 4.6020517 -1.3224887 -3.7921376 -0.43049455 -1.6255733 -6.952741 -0.56986994 -0.86604154 1.8140844 0.06871629 4.2871675 3.5659516 1.7015088 2.8828623 3.9041662 2.1388397 -3.1669714 1.4005777 -1.0720611 0.3124358 -2.5185592 -1.256772 -6.7757463 1.927642 7.4931474 1.4417571 0.65798384 1.009435 0.57168645 1.4336256 -1.3704004 0.15947998 1.2196333 -3.851043 2.0916276 -1.6087 -1.0941525 -1.4666843 3.1363807 1.2067647 2.0694637 -3.5022109 -0.8448178 -0.6434328 4.2331014 1.6633568 -1.4068693 1.1535532 1.7592752 6.8379083 -3.1520743 -0.06243454 3.2325833 2.506535 -0.16410759 0.20817238 0.6498982 0.03375101 0.3924508 1.1924508 3.6890783 2.3587315 1.6178865 -2.9074745 -0.8054123 -4.0740266 2.5708451 -0.8640884 1.0240302 1.1571838 4.7212806 -2.5947242 1.7167763 -5.1306205 -1.0048152 -0.2853418 -1.0347737 0.5221299 2.7986772 2.1787255 5.9575267 5.008497 2.886888 -3.5738149 0.3383555 0.72890055 -7.161164 4.3147182 6.15553 0.06957831 1.9983507 7.318492 -3.8492715 -3.1425757 1.8297505 2.9541671 -1.6670467 1.7769029 2.3409104 9.088215 -0.40479857 -4.383899 0.41435182 -0.4329967 3.4964526 5.778512 -9.333609 -3.5230937 5.0866923 -4.5095444 0.7415619 0.92040914 -1.4881527 -5.356183 2.6603687 -1.915822 0.6045451 3.0650299 5.549982 7.561586 -0.6444062 -5.6275654 1.3575118 -2.743499 -4.695896 2.6723294 -0.28207576 4.1738586 4.974413 -2.6942089 2.848412 1.2290394 4.9547377 -0.4165655 1.1543041 -1.7968467 -1.7552294 7.0787272 4.0020256 -7.6693954 -8.094427 2.0019395 0.0019898862 -2.7982585 1.5434644 4.6261168 3.065138 -2.223333 1.4269427 2.4385583 6.218406 2.7586894 6.9391575 -1.3881166 -1.6271895 -0.5978687 0.119996 1.4217509 4.3692374 3.1761706 0.5565635 -4.0143127 0.11460854 1.768934 3.487731 -0.19864203 -4.221226 1.6022233 0.24097654 0.97250813 0.7456639 -1.209584 -0.7229874 1.215713 -4.9580307 0.977413 -0.9145049 -4.3736787 -0.9370947 4.7168374 -1.5427251 -2.1634963 2.7036984 -3.500665 2.8196452 -10.00253 1.1510746 -2.2845175 1.8714342 -4.6061463 4.4668007 0.51927686 1.4836993 -4.225253 -2.8388531 1.3584143 0.15393089 5.5981545 0.24688299 -2.196313 0.25326985 -1.7193239 -0.38966125 1.5939232 -0.71365523 2.041895 0.77722913 1.0001092 -1.2109551 -3.10133 2.3457394 4.0971 -0.56525195 -1.5120944 1.6551344 0.08677146 -1.6946113 3.6301093 -3.1111023 -3.3830862 -1.5560942 0.99100053 -3.3458335 -0.8614147 -1.0841124 2.3274927 1.1196437 1.0807366 -3.5109894 3.5713701 -2.062312 -2.6929393 -2.6101441 1.1164541 2.238237 1.3597718 4.77828 -1.4271185 -1.1006812 2.1694312 -2.9843976 -4.7146564 0.31056696 -0.88697803 -1.0620872 4.818656 1.3338655 -0.13863192 0.15226494 4.022379 2.6738634 5.789559 1.090348 3.7466667 -1.7560465 0.0680673 -5.5566664 2.2291174 -0.46516553 2.697333 3.340407	Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isotridecanoate.
44559858	-1.12763 3.0089626 -2.3413732 -3.9318511 -4.070561 -7.255024 -6.9302583 4.545718 -2.5722642 3.3398132 9.082604 -9.658614 1.335342 12.48586 6.455953 -4.4280815 9.335792 -0.48859185 -15.541147 5.0485377 -7.315796 -6.2621837 1.5053107 -7.850314 -1.4621356 -2.699233 -0.40449488 13.597311 -4.9245777 -5.868104 -1.3826492 -2.73047 3.7665071 7.698013 3.665743 7.2211742 2.6925259 2.914381 0.6926469 0.41702625 -0.95768964 1.6840413 -0.7213795 -10.440048 0.16299185 -3.4524577 10.8004055 -5.3239455 2.4460988 8.513193 9.326719 -0.09887196 5.3894415 6.304452 -1.6375909 3.1412976 -5.565444 -7.3010387 -5.409831 -3.3297682 -1.2477541 -5.7277107 -0.10421711 6.478981 -0.47805822 1.3919725 3.3004637 3.5563529 0.583641 5.642564 0.5733452 0.5133232 -4.9826775 1.3457768 -3.196829 -2.645504 -8.298948 12.905918 9.140658 10.322316 -0.31083086 -3.0131326 1.9336584 3.47969 0.81125915 -2.8896947 0.6026958 -3.9810877 13.825436 -3.7320547 -2.4012208 -7.8396125 -0.25149888 0.57957494 2.364733 4.2528234 2.1144564 3.0839968 -4.156173 0.660682 -1.8983696 -6.9427376 -5.733818 -2.4585767 3.1729293 2.0059206 -0.6869984 -3.4816806 3.0498815 1.4327173 -6.500755 -4.5465198 -7.7584977 -1.9524088 5.916026 -3.4584594 0.72599435 0.48812103 4.5878687 10.144707 4.9758425 0.07426423 -4.930853 -2.5952387 8.622089 -10.036048 8.3816 8.003987 -3.541166 4.0418887 8.369515 -0.18787569 -11.852792 4.7863045 10.692972 4.9147353 -4.2021065 -3.7033243 4.686487 9.760873 -6.376975 -3.516334 -4.041938 7.7861686 13.666777 -11.4431 -2.2734916 1.6757888 -8.847017 -0.3926152 8.1572695 -6.206084 -19.208519 5.869221 -3.2618423 0.115541965 4.313313 3.0454361 1.8928429 -10.497885 -3.301964 1.5905792 -3.4235177 -7.352368 8.225011 -3.188947 14.152952 8.753676 -6.1971383 -5.3320527 0.4515105 6.6838627 6.2275095 -0.78763807 1.3743521 -4.081353 8.223652 3.815219 -6.5227866 -0.59432673 8.709281 -2.648494 -8.413415 -1.5733076 4.263481 -0.6507691 -10.352468 7.1674614 0.5033169 2.9283376 5.959295 0.063553974 -0.14345425 -1.8152465 -3.9585166 -3.1307635 4.930927 -2.6505823 -1.8372698 -0.5858559 1.0908605 -8.918801 2.4962971 5.0075216 -3.5638068 0.78589934 0.12389323 -3.388136 7.474205 2.7464268 -1.5971127 7.6459517 0.6486978 0.8983616 5.1251082 3.2935963 -2.5321991 7.053864 -0.8520229 -2.040377 1.9885557 -9.375998 -6.9585915 -3.3495495 -10.836043 -0.052887395 8.542025 -2.7789483 2.9005966 -4.5543475 7.034979 12.843222 3.9982011 -3.1329799 -1.9945278 -0.73622584 -1.4877158 0.70250654 0.061815254 -4.519708 0.74056363 -5.696005 -4.788723 -0.59519804 1.7260709 -0.99473035 5.3922043 -0.84977794 -7.4540014 1.2246236 2.5916908 8.17852 8.370676 -0.97287625 -5.9230213 -1.721117 4.238624 -4.9804277 2.2257555 -8.224217 0.3677078 -3.4159477 -7.678011 4.80616 -6.951802 0.7915804 -1.7358892 1.0297383 3.0726826 5.812588 6.129742 -7.079417 0.71051943 12.140522 13.451936 -5.3029895 4.0770125 7.9669414 2.617227 -2.6899114 -14.2186365 -5.9818926 -9.042409 10.935359 7.671455 -4.094511 2.5249074 -1.0105412 9.462511 2.6657765 4.5630584 2.6913252 10.757518 -6.913974 1.376725 -8.327478 1.018206 1.7794102 0.6381216 5.187221	Ochrocarpin D is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-methoxypropan-2-yl group at position 8, a 2-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin and a member of phenols.
10533915	-1.5832168 10.914023 -6.777519 -6.3200884 -13.337745 -17.538218 -10.893381 -0.118916035 11.380482 10.06153 13.205772 -7.569035 -2.5086646 18.617418 3.436264 -5.0632906 20.945953 -1.8123662 -31.835934 8.692359 -0.4009168 -25.70268 -15.789051 -0.24700193 -13.852613 -6.626494 -0.16732192 25.513088 2.0585475 -15.6568365 7.542856 -10.022298 -0.4579054 13.69007 21.126059 2.1477098 -1.7810128 14.698415 -0.94831973 -3.3813326 -9.715038 16.871073 12.735033 -13.867468 -4.8406134 -16.046814 3.618849 -0.23452869 -0.32718182 15.800687 19.631592 -10.021819 13.48118 6.0675225 8.1690235 10.66178 -10.941622 3.8820913 -8.803232 -0.7128248 9.039609 -9.3232355 -6.2066407 25.950386 -13.341146 2.321686 16.765984 10.881476 7.7375536 -1.4825428 -9.12643 4.541729 -15.683529 2.0814316 5.5079346 -3.4649675 -22.14924 25.430824 9.87872 18.91957 -11.046845 -5.193349 3.353297 17.109465 3.0960977 -12.684105 7.508317 -9.881641 27.146725 -11.277942 -3.44426 -0.5032072 -6.5512714 4.358568 -12.386666 5.1470413 9.2568445 8.752827 -3.2403548 -11.150685 5.172553 -19.871199 -20.169294 -5.4852223 13.760646 8.01384 -4.0859637 -21.358728 -5.098808 13.212693 -10.783621 -0.12979427 -3.2651825 -8.17211 23.533066 -9.631227 0.09350581 5.0956416 13.859484 15.429855 3.6194417 2.2908952 -7.4431963 -4.6962614 17.58532 -31.388235 28.424376 12.666797 -4.09272 19.13475 7.3074546 6.878057 -25.179024 17.788652 33.02247 11.131219 6.60553 2.0752294 23.584631 26.199621 -3.9542232 -5.7108793 -8.307254 6.827953 15.069318 -20.321121 -10.364747 12.671273 -18.986504 -7.482173 2.580307 1.2881062 -28.997362 7.3233523 5.707348 -2.9731724 18.803747 6.8558826 17.93615 -18.507732 -21.351984 5.843262 -10.36266 -10.634437 -3.7501104 -5.704362 36.510796 17.876017 -28.0248 -7.7575064 7.131394 19.191492 10.160645 7.049133 -11.190346 -9.284843 9.362421 20.944935 -5.9487085 2.2465045 -5.548846 0.59710944 -25.59785 -1.855725 3.5413697 -4.4383683 -14.906233 10.431986 4.9812694 0.33118314 16.355925 8.064187 6.6773376 -0.7133187 7.5540433 -3.7119086 21.257654 -1.1159112 2.1427195 8.497344 -1.8262949 -7.1287627 5.074687 24.57939 5.078345 7.447015 11.261127 1.1783274 12.058588 12.889648 5.021426 -3.6886702 -1.4505657 -15.875084 3.8957834 9.448477 0.043117113 -0.8130057 1.6890697 5.776828 5.705229 -12.055133 -13.296732 5.4978147 -9.034612 -8.880723 -1.0549636 3.2624896 3.9574838 2.6925054 7.6650553 7.494476 5.5300922 -2.8875575 -0.90403855 7.424672 4.5361967 -1.1394846 -12.845509 -13.535023 -6.202024 -3.9879634 -17.463398 3.1434915 -0.3026103 -10.601929 4.9661126 4.839518 -12.683688 -13.523184 13.290311 7.264391 -6.4379973 3.6081111 -2.8217256 10.1119585 6.4842386 -10.732159 1.6651242 0.56078696 -11.311176 -7.457312 -5.7107673 0.4126938 -12.050636 -5.1221776 -3.4896665 2.6432285 11.049376 -0.39552802 3.1584148 -11.752509 2.4961379 21.281563 18.173563 -3.911363 -0.9074389 3.495437 -4.2452197 -2.979603 -30.167362 -7.7436604 -6.466177 16.61277 7.5846457 -13.625064 -10.008447 -5.6902423 19.390278 5.2365575 12.791581 -5.4897275 30.73957 -0.56758726 -3.0771847 -30.368284 5.1625695 -8.674294 3.1514368 19.190166	Triptonine B is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, an acetate ester, a macrocyclic lactone, a member of pyridines, a sesquiterpene alkaloid and a methyl ester.
87247	0.6475775 3.6862586 -0.92571294 -2.82045 -0.7528737 -3.9933717 -4.6420097 4.2636757 -1.044506 1.7873615 6.181685 -6.957827 0.76194394 7.100974 2.7070532 -3.3811054 4.041457 -0.18142697 -8.697111 2.6257668 -3.55388 -3.9164095 0.4847835 -4.2479753 0.4016682 -0.17392886 -0.77001905 6.167694 -3.3036034 -5.026659 -0.6882488 -1.7087508 2.4484656 4.1957903 0.97888744 4.020678 0.27680415 4.4781547 0.586771 1.2471796 -0.94490474 1.8355112 0.7403607 -6.1574945 -0.7461883 -0.84829855 5.0834475 -1.4664062 1.5116742 4.251116 5.133741 -0.29692867 2.6722574 4.147413 0.0012099445 -0.55885386 -2.0944428 -5.038657 -2.6044254 -0.1681693 -1.9151206 -1.9389147 -1.189341 1.8875653 -1.0217892 1.2123916 0.645871 0.9536263 1.5052311 1.6096689 1.7959304 0.068820864 -2.4051447 0.8958777 -2.3064568 -2.0453296 -5.0587687 6.39383 5.1907067 4.7680936 0.30270654 -3.2992525 1.2229524 1.3547318 0.40172756 -0.39425442 0.31829706 0.1670411 6.4287996 -3.5871341 -1.0753907 -2.2901454 0.05467344 0.7421435 1.244552 0.6139201 2.337098 0.54239035 -1.3449957 0.34908518 -1.8848 -4.559831 -4.6578636 -0.9558145 0.35720912 1.9187222 0.71667504 -5.02878 1.8215098 2.2298112 -3.5489976 -1.1083721 -3.4401572 -0.96468484 3.5114958 -1.3319986 1.6553906 0.79497266 2.137743 4.911502 4.1181874 -0.07889712 -3.1246529 -3.1365085 5.3051376 -7.2995524 5.1721153 4.6953745 -0.88890845 3.2130885 4.889461 0.44696593 -5.971138 2.2650795 6.9648376 3.2727401 -0.69408727 -1.2610449 3.5960634 6.52259 -2.8671556 -1.5535896 -2.7185438 3.9169483 8.383433 -6.285789 -0.853526 2.0345314 -4.844263 0.58380294 4.6904073 -1.5552504 -10.061573 1.1879358 -1.7891347 0.3872307 3.8456068 2.2302978 2.8582962 -5.6823783 -3.6764843 0.39608857 -3.534389 -4.0841484 6.1132836 -2.5840724 6.442285 5.4763556 -4.2002335 -0.802846 1.4034421 3.2112155 3.6001492 -0.07266128 0.5434499 -1.6593938 5.62613 2.314604 -3.4415684 -0.3617957 4.158 -0.087631755 -5.314107 -0.35182798 2.5160012 0.48969424 -5.4833317 3.0908225 -0.39371565 1.3003062 4.211229 1.0885564 -0.054868355 -0.19648877 -3.172973 -2.4185824 2.4609928 0.7222744 -1.5484009 -0.62619805 -1.2063446 -4.9513206 0.984979 2.990586 -0.9274991 0.5205425 -0.6080807 -1.1453276 3.5404146 2.7769573 -2.7952378 3.7687547 1.7715024 -0.10189031 3.1297674 1.3307209 -2.1121836 2.3743534 0.021137983 -2.210785 0.22438887 -3.7823756 -6.5470653 -1.6415675 -6.521681 0.26758432 5.116372 -1.4198544 0.10114032 -3.521436 3.7779503 7.302943 1.1945777 -4.0515876 -2.5827043 0.4098684 1.4438996 0.69725823 -0.9234641 -1.1627396 1.4475766 -3.6450963 -2.3045106 -0.208468 -0.09054078 -2.1095235 3.8048832 0.9388152 -4.477788 1.5208557 1.7023097 3.5793083 2.7697344 -1.342887 -2.5171103 -0.48878294 3.281904 -1.9391049 0.006636858 -6.5216804 1.5744431 -3.0990515 -3.4412937 2.8009815 -4.1736727 0.8826573 -2.3246338 -1.2904484 1.0029181 2.6983523 2.0738666 -3.0040991 1.2773793 6.24183 7.077894 -1.843128 1.8491868 2.9502695 1.8485228 -1.2239771 -6.9770756 -4.4840355 -3.6494226 4.618872 3.7751536 -1.261996 2.6799057 -1.3851105 5.696971 1.7791054 2.622421 1.6758976 6.3459997 -2.969944 1.9290507 -4.3017178 0.8798035 0.12932822 0.15912984 3.4602487	4-methylumbelliferyl butyate is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.
7000050	-0.23147127 0.44270504 0.5629718 -0.37291852 -2.522914 -1.7901343 0.2336561 0.71942323 -0.34871754 2.5147903 0.5802529 -1.1503472 0.18802464 0.37294656 -0.15678327 -0.78029037 3.8092527 -0.4321945 -4.4109244 1.354124 -1.4535018 -2.2315514 -0.34666714 -3.2877326 -2.0531096 0.15213752 0.8039223 2.6425545 -1.740086 -1.4832232 -0.3134114 0.21712911 2.0931382 3.939723 1.5008318 1.8358468 0.87019277 1.3799077 -0.015795887 2.0669413 -1.6598923 -0.07857457 0.040177796 -1.074289 -1.8505872 0.8317735 1.4908354 0.27747983 -1.1393478 1.935308 1.0106673 0.77422744 1.1684942 0.48302567 1.5058101 3.4051833 0.28060287 0.35653222 0.07928144 -2.1588454 1.3070457 -2.5634227 2.1170323 2.4128973 -0.814996 -0.49390185 1.6545556 0.7591245 0.28981763 0.98569566 0.64534104 2.3132586 -3.2582526 0.84904444 -0.5147048 -0.5745052 -0.60447526 0.4281688 1.1872989 0.6151524 -0.9545389 -0.7150681 -0.13218562 1.206287 1.678327 -1.2321296 0.9366623 2.176642 1.6931766 0.51103985 -0.65894 -1.180104 0.29780513 1.5551093 -0.09152523 0.64493793 1.4208064 0.66487134 -0.36058554 1.0417955 2.1420662 0.95272905 -0.43365452 -0.42052191 -0.23539016 -0.31693286 -1.1644722 3.0460823 1.4788545 2.648592 -1.1367888 -0.954167 -2.0640514 -1.7484745 0.20820805 -0.5397486 0.011070956 0.56149906 0.20769964 1.7044644 0.020272166 -0.07491268 -1.4204262 -0.83542097 -1.1699259 -0.9567874 2.1382732 2.1516666 -0.8079728 2.867965 0.8584134 -0.6865766 -2.4217045 1.3282851 2.2229784 0.7600013 -0.19397278 1.4180753 4.412476 -0.007906616 -2.9672334 -0.4222294 1.2080523 1.898383 3.798204 -4.6997023 -2.5625355 2.6176672 -2.3811471 1.6009215 0.65398365 -1.9748507 -1.9827957 1.5843165 -0.9652226 2.0577145 2.4579415 1.9282513 2.5190125 -0.025049642 -1.3481688 0.040025443 -1.689366 -1.3533471 -0.76589614 -0.34151193 5.033839 2.7275035 -1.0040408 -0.68970424 1.0439807 2.0512788 1.6101874 -0.5000279 0.70002383 -1.4599688 4.1794286 3.045701 -2.294236 -0.6004631 1.3175315 -2.464697 -1.6890503 0.4019611 1.2212323 0.28094855 -0.69697493 0.635076 1.074959 -0.060641065 2.042901 1.1737269 1.1997689 -0.4308166 0.76785195 2.5788965 1.0325472 -0.87271845 0.75516796 -0.05117545 -1.8629563 -0.8599645 1.4235436 1.5285422 -1.6172844 -0.9900121 0.063867256 -0.37717047 1.0047597 0.7296572 1.8226854 1.7657886 0.080016516 0.0786117 1.9070492 1.2646022 -2.2157657 1.4380659 2.6090384 0.76984346 0.6982621 -0.7959242 -1.4149574 1.5874406 -3.7374682 -1.8633952 -0.8388257 1.5567845 0.45575023 0.15148959 1.0837517 2.5232515 -1.115952 0.1272766 -0.21116221 1.0510709 1.3440006 0.26295155 -1.3293047 -1.0615808 1.0418484 0.86064285 -0.078272276 -0.0995684 0.62117034 -0.4525702 -0.13218924 -0.4501988 -1.5946164 0.3967864 2.197977 2.7937524 0.78445673 2.0215402 -1.2564733 -0.2172892 0.7709609 -2.240981 0.37629128 0.012794666 -0.81634563 -0.8769035 -0.6711063 -1.0386696 0.41171542 -1.0623728 2.699076 0.55605924 1.5423337 -0.8469915 -0.48648378 0.750075 0.5437898 1.2791764 2.8124309 -0.43232834 -2.113225 0.2275173 -1.2572021 0.26995164 -2.3280816 -0.38324514 -2.0067153 -0.89192396 1.9604387 -1.8730998 -0.48643142 0.11635345 1.9651287 1.3891253 3.28119 -1.6223751 3.2782693 -1.6155392 -0.81811345 -3.436099 0.24643846 2.471873 2.907994 0.48677757	2-methyl-L-serine is the L-enantiomer of 2-methylserine. It is a non-proteinogenic L-alpha-amino acid and a 2-methylserine. It is an enantiomer of a 2-methyl-D-serine. It is a tautomer of a 2-methyl-L-serine zwitterion.
91845234	-2.3271275 9.6331835 5.842348 -0.016983446 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811315 2.19723 6.8571606 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.138479 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.929899 0.5018766 17.737724 0.6898061 -5.2229047 11.170491 -4.5837936 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.9962612 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348856 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058991 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258317 -16.698606 -0.21127224 12.198044 5.784292 0.05041629 3.8765004 2.6042583 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.90983 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976499 18.285799 26.465324 6.083322 7.5749354 -4.065649 17.140242 16.221907 -10.916312 0.7550254 5.9930053 4.4381948 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.432088 12.275757 4.8924313 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038948 1.7760358 -9.642932 -0.6868724 7.0062685 -2.864933 35.146347 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962124 14.1577635 13.696691 -2.9476354 -0.7403699 -13.8894005 2.8463154 -12.124667 -0.41905326 1.3232124 -5.3204403 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199406 -1.0915827 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309734 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.3546534 1.1394156 3.0199468 4.5219154 3.552534 -3.9329987 0.7862262 14.385743 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576842 -2.7598069 -2.5699904 3.8585746 3.9902978 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430035 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322748 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.2677956 0.45074916 19.158459 18.623842 -0.8435458 -8.548737 8.4501295 7.5236955 2.0904694 -4.686495 1.7264684 -0.6336343 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Galp is a galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactotriose and a partially-defined glycan.
7015719	-1.8918272 4.275418 -1.907826 -6.762959 1.4579756 -8.32044 -4.8156514 4.6727185 -5.5963426 1.9909687 4.6339207 -7.017399 1.9964797 0.5127561 1.3883076 -3.7883427 -0.031861518 -0.6706006 -9.215024 4.4042063 -7.9019957 -4.4466543 -0.7815372 -7.5476885 0.25285152 0.7008207 1.7007439 5.8407288 -4.033115 -7.364834 -0.1616451 -3.7588325 0.9776238 4.540997 0.886181 5.249461 1.4262061 4.0430307 -0.5484653 5.2370157 -3.1770868 1.0373815 0.3670624 -3.4270985 -6.3349547 -1.982945 5.389392 -1.628161 -2.3336835 5.0998445 7.2525225 1.7668221 2.5885987 3.1990166 -0.1400176 -2.0281806 0.7932414 -2.1173851 -4.048542 -2.3994596 -0.9044346 -1.9687592 4.244642 3.3075933 -3.4485774 3.549304 2.5194628 2.0715737 -1.8583984 1.9572699 0.35381106 5.500803 -5.8495436 1.1337469 -4.0613904 -0.3231207 -4.3125134 2.7173822 4.2271204 8.197841 -2.4174042 -2.8480034 -1.5000049 2.837762 1.5091517 -3.2081525 0.55213875 -0.14671598 7.594116 -1.8225925 -2.4747589 -4.1782193 -1.8854825 3.8140826 0.8928398 2.835291 0.47157013 -0.0388029 -6.9535775 2.1882195 -1.1613692 -0.68808603 -3.504526 -2.1742492 1.5678401 -1.8266143 -1.4497464 -4.188211 -0.033438914 3.0232735 -5.302649 -5.2542343 -6.19546 -0.56999373 4.276145 -2.8501854 3.774556 3.3622751 0.24021837 6.9533124 1.7085679 -1.6459347 -4.49019 -0.29005772 6.7380276 -7.2207937 6.5946717 8.84039 0.03982518 1.2549609 9.374586 0.37872496 -6.6483517 3.3544893 5.6619916 0.14754382 -4.4532547 -3.913663 5.6749783 3.0887756 -1.7443814 -2.0970273 -0.005064387 4.9276667 9.589164 -8.867644 -2.1294117 3.2502499 -7.2676744 0.44345987 7.59257 -5.279076 -9.4832115 4.0082555 -1.7072892 -1.5242828 3.4671836 1.6614447 2.7710342 -7.1750255 -3.62761 -1.36841 -4.7479243 -5.0821595 4.900666 -4.870252 9.808998 3.9703116 -4.130508 -3.517815 -2.9395764 0.9484577 4.3187027 0.39728582 2.474465 -5.031451 7.542216 3.7053099 -10.340678 -6.818862 9.253416 -0.71836865 -5.1683145 1.6082867 5.872815 3.4094195 -6.3693 2.5109582 -1.0014868 4.1272836 8.197695 0.90161407 0.12441841 -4.481754 -4.4126816 -2.2066894 3.8241553 2.725652 0.120542854 -2.1711235 -1.0047097 -8.494284 2.2086532 3.7355545 -1.0517515 0.36651474 3.3028073 -0.26198897 6.4541726 3.805286 0.50926036 4.4271855 0.24210149 1.0770085 3.5956278 3.0754504 -5.249538 1.9463018 0.35542548 -1.2117481 1.8701572 -2.9983902 -7.0920935 -1.5525115 -8.837424 2.40664 2.8409114 0.4769713 -3.123559 0.83793604 0.6595537 8.493183 -2.9246097 -4.989881 0.3919077 0.9431536 0.16026403 0.36747062 1.5900772 -1.5750426 1.2164518 -1.0627302 -1.2230275 -1.0094771 0.47671884 -2.22273 1.6214443 -1.1520897 -5.8637667 3.1772833 5.0894036 6.0125804 2.9801373 0.064863876 -5.9926653 0.1205247 6.1612196 -2.6744213 1.5328182 -3.9481518 -0.22256681 -4.6515927 -4.021584 3.2261555 -2.5447357 0.5575967 0.11766106 3.461061 3.8156238 1.3519526 0.6457294 -2.2957196 2.0575085 7.0776143 9.795275 -4.6261063 1.7962472 5.23003 0.2720394 -0.9098164 -8.626669 -4.3871107 -2.7528121 6.7536182 6.4638023 -1.6594533 2.9342682 0.22466314 5.4115767 -2.1193166 7.199427 -0.09346377 6.7067146 -3.7133224 -0.38410717 -7.172685 1.4535435 1.4559712 1.857214 4.2453904	L-leucylglycine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-leucylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
132266	2.2349553 8.646152 -2.5134716 -4.506142 -1.1951779 -7.8901353 -14.344326 2.0005085 -3.3358836 5.7540393 10.386625 -11.42537 -1.599025 13.80311 3.3731263 -1.830174 8.420152 1.3728783 -12.841414 8.490298 -4.7104993 -0.23390682 -6.8895535 -7.413806 -4.5565033 -1.1298611 -1.6216689 13.538232 -3.2119308 -4.413533 2.8497255 1.3178862 2.8501182 8.177615 5.900496 1.0670865 1.4796488 4.1856346 1.4318337 -3.731195 -3.9356291 4.695146 2.9246097 -3.0258124 0.53219223 -5.4379296 8.208429 -7.7725105 0.7472166 3.6345854 8.540985 -2.986484 3.453793 2.0641422 -1.8724949 2.1091456 -3.5849562 -3.3521502 -7.8476825 -2.3396091 0.97916263 -3.6098125 -3.1877933 8.458447 -2.7062173 -1.7745885 -0.7546993 2.0576105 1.1899908 4.6459064 -0.8574704 1.3338612 -3.1776714 -0.37308455 -1.7736062 -2.1871052 -6.3050833 15.00634 8.492437 10.95253 -4.33077 -7.6668563 0.88417846 6.1111903 1.7499653 -5.412147 0.3413709 -2.7142339 15.331503 -7.511096 -4.19545 -7.0161514 -1.3393197 2.1492836 -1.3685528 5.6855626 -2.7410986 -1.5681294 -3.5549426 0.6059822 -2.290383 -10.577198 -9.974131 -2.4688556 5.243763 3.03914 -0.20492244 -9.835282 -1.3677393 5.0490246 -3.696318 -2.5052636 -4.094348 -1.4008721 15.391001 -8.191471 1.8628414 2.6010308 6.871902 7.7852235 3.4515538 -1.500963 -7.8376365 -0.069318324 10.938819 -11.025503 14.297104 6.513286 -2.8769362 6.2486978 5.3305917 2.391812 -14.768126 8.162251 14.735082 3.664653 1.6460907 -1.0728021 4.326352 9.718495 -3.5704389 -3.596729 -0.41534942 7.0412636 9.299093 -4.5967402 -5.4839034 8.511819 -7.884262 3.1279044 7.717375 -0.55515516 -13.037141 0.8912227 -2.1953943 1.5507534 7.063072 2.1277435 5.222088 -9.653818 -7.6590548 -2.930135 -10.912523 -5.1150455 3.1681168 -10.401236 16.191793 7.934517 -3.7802975 -4.0171666 -2.2176163 -3.3407407 9.796691 -2.1849618 3.714789 -2.0319414 1.2826979 5.8532386 -5.4400687 1.9023101 6.356928 0.044415757 -5.093294 -2.3518841 7.9309425 -3.0497417 -3.7334173 3.1552112 -0.79434085 3.241526 10.807632 -3.346582 2.5324383 -2.4903638 -6.9748855 0.20656537 1.7519553 -4.583085 0.3845112 0.38782197 7.200125 -6.296036 3.1830497 5.9126906 3.0073075 4.739675 1.9877408 -1.3642466 6.23008 8.247763 -0.5801463 4.811263 1.1867529 3.7977574 7.4455986 4.408702 1.2406659 1.020541 -4.8750825 -0.82195604 7.906742 -15.548978 -6.943391 -5.40423 -8.710661 -4.071183 5.7740364 -7.1396685 -0.25602823 -1.6302218 -1.1128416 6.1734867 1.9714017 -2.419626 -0.9214165 4.3482776 -0.15459497 2.3308942 2.983303 -2.744425 0.81649745 -10.221434 -7.85785 0.24093471 -3.8981893 -2.865453 4.2620883 2.5727887 -5.449728 0.72051644 6.2656465 5.759598 8.782945 -0.58075064 -5.0132065 4.6656804 3.311464 -9.858501 1.2549995 -8.869067 -4.9775324 -2.9249892 -7.6731744 7.021043 -9.036162 -1.1605434 -7.203276 0.8627086 2.7041564 8.403911 0.45661956 -2.7445138 1.7465706 8.526348 16.025106 -7.9859314 2.9153993 -0.93288606 -4.291114 -4.1508145 -10.850618 -7.823629 -6.5994825 5.797861 3.4449544 -7.0494266 3.1145592 -2.6962855 5.033575 -3.4506073 1.7737923 -0.33140934 12.386963 -4.31019 1.7465829 -9.0805025 -0.1352922 -1.3723459 -1.7106642 7.1707907	Cyclazosin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine. It has a role as an adenosine A2A receptor antagonist. It is a member of quinazolines, a member of furans, an aromatic ether, a quinoxaline derivative, an aromatic amide and a monocarboxylic acid amide.
6405307	-2.7931397 8.785206 -5.09799 -5.118594 3.3561745 -12.194766 -13.527379 7.479918 -4.782853 7.1380286 11.409675 -10.984532 -0.25783455 14.266256 8.379965 -8.029086 -1.2419207 1.6108532 -15.354832 6.0864472 -11.2127 -1.2383637 -0.5398778 -8.534823 -0.828647 -3.3287652 -2.701099 7.763531 -8.140033 -5.362049 -3.914932 1.3976815 2.8122902 7.9761887 -1.013481 8.0017395 2.2469893 3.8344877 0.73758847 -3.0442538 -1.46133 3.094249 4.2406287 -0.5384945 -6.6507044 -3.455886 16.422407 -8.281435 -4.949455 5.5324135 9.84843 3.04021 8.089519 7.929935 -4.2348423 2.2215748 -6.9591246 -6.289824 -9.416108 -1.4246361 1.7059214 -0.926952 -2.6891665 -1.1466489 -5.954463 2.0167718 -0.6426176 2.2190437 -2.4568958 7.011607 2.2769902 -1.0430281 -2.999412 -0.4732331 -5.3097415 -1.4896597 -9.166316 11.326408 13.2174 12.411491 5.838072 -6.883837 3.680308 0.73114616 -5.2100644 0.7950303 -1.002863 0.72951937 10.699896 -4.2784915 -4.4033895 -13.020258 -3.8487036 0.01610808 0.66426253 2.9512377 5.8484716 -3.3913543 -8.665257 4.759183 -9.722651 -4.9554324 -10.093759 -2.0781872 6.791785 0.30662522 -1.4615505 -6.298314 3.1716971 3.654889 -12.95976 -3.6548944 -5.0261674 -9.614083 11.137203 -3.0710845 7.0926356 2.8031301 0.89954615 14.125759 6.7445383 -4.139097 -11.772113 -6.8305116 14.672783 -5.5342836 11.588767 4.463612 1.7833194 3.3341575 7.9754276 -0.6050289 -9.080189 2.6017494 9.809621 3.6334999 1.3088263 -10.908515 2.1550548 8.744635 -5.258927 -1.0679691 -1.4352726 5.561406 15.735705 -5.38216 -6.114756 4.8524027 -9.923455 0.34173965 17.324514 -10.940324 -13.11033 -0.8785528 -4.3085074 -2.3045702 3.5853052 -0.59156173 0.34003136 -10.221973 2.453863 -1.1924089 -10.540887 1.2274362 8.286769 -6.8124824 13.8042145 2.6802156 -3.2197711 -4.497696 3.544071 -5.029364 12.200888 -2.748764 5.135625 -3.4073148 8.460909 1.1757762 -4.2573395 1.6647428 9.579617 3.6356719 -5.3943105 -3.0691864 5.474781 2.8375514 -8.304383 7.7386136 -1.7980821 -1.5843275 15.309108 -0.5873604 0.19522528 -2.3731065 -8.312413 -7.013894 3.8681412 -0.8479244 -2.0813808 -3.7938774 1.8166248 -20.290262 4.8175516 7.584196 1.8770219 8.330067 -0.09972893 -2.142499 14.944404 8.25978 -4.892559 14.207078 4.7642136 10.419169 8.959973 5.4673257 -0.6218823 4.3376985 -6.0894117 -4.6943774 0.42605668 -20.354628 -12.068834 -3.8071275 -9.480141 -2.3979244 15.152286 -6.2091503 7.633832 -5.427185 -0.3333859 17.15038 4.331107 -3.9738922 -2.797233 2.391693 -1.1512488 0.6966586 3.427572 -1.1047523 1.3376955 -11.413094 -8.5209255 0.43092915 -3.156697 -2.5856216 13.343696 -1.256859 -6.214202 1.0977647 1.2368792 8.727933 9.615088 -2.546578 -10.189036 0.25612196 6.2745533 -6.34077 1.47147 -11.856332 0.013609007 -5.164879 -7.539444 11.063642 -10.137044 -3.445285 -5.766276 4.4319286 -0.22318344 11.149104 4.0328965 -0.9897475 3.8230119 17.245388 20.18471 -8.256947 8.066411 4.4040956 2.5124156 -2.975891 -9.72804 -12.32529 -5.093037 13.602989 9.379841 -7.308428 10.3981495 -3.096309 9.215296 -2.2235734 7.7655964 0.93305403 9.910076 -4.6300406 2.8339171 -4.8071203 1.6169988 5.5162015 3.0802934 5.3265667	Ferrozine(2-) is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.
118796911	-1.6225841 3.8016863 -0.44671765 -1.7001343 -1.3776915 -7.2119627 -3.1153266 1.6780765 -3.2311816 1.0133985 2.8535404 -3.3396423 1.8806905 1.8134695 1.4767978 -1.3979772 0.26368678 1.3659872 -5.929755 3.714747 -4.648909 -2.6859972 -0.1303992 -4.7209034 -1.5285106 -0.78739154 0.4575137 5.3859396 -2.6802113 -3.6143787 -3.1329377 -3.17591 1.5302925 1.5587721 1.2090087 3.6752162 1.5256473 2.166715 -0.985073 4.544746 -1.4939992 1.2158862 0.7599761 -2.018072 -2.0590184 -1.1301928 4.4253087 -0.9069076 -1.2565478 1.474538 5.7072873 0.77112544 2.340883 2.328239 -0.14706737 -1.8060386 -0.49130985 -3.6671321 -2.9475234 -0.2987989 -1.7744296 0.0071478486 0.22290757 1.3860917 -3.0117116 2.9250576 -0.06774821 0.90675884 0.4761764 0.40657288 0.45824006 5.245431 -3.224193 -1.1589566 -2.5060399 -1.3399252 -4.283504 1.4789045 2.43085 6.521414 0.6009151 -1.842102 -0.037307873 1.5154854 -1.1405061 -2.1595314 1.4175054 -0.41895092 2.9758935 0.5685366 -1.4602154 -2.4003365 -1.3668444 2.7183137 -0.42365032 2.7243052 -0.38297784 -0.057595 -6.183254 -1.1934073 -1.294788 -2.1808577 -3.59728 -3.272626 1.4928141 -1.6141891 -0.23177236 -3.9454737 -0.35683727 2.0915632 0.20931557 -6.045201 -4.28407 0.041121393 5.050709 -2.670989 4.2481785 1.8484937 1.4569765 4.054814 1.4904912 -1.9109504 -4.2374363 -0.4896773 4.1279697 -4.5784044 4.618317 5.216783 1.2982744 1.082226 6.1729836 -1.0055352 -6.7987556 1.9256976 4.6961217 2.2039976 -1.907295 -4.5272474 3.1573293 3.9588234 -2.5491173 -0.58245033 -0.883516 4.2305336 7.8807406 -5.8802953 -0.06961843 0.73698884 -2.6706736 2.2574747 3.8295636 -1.3035998 -9.306274 0.16640799 1.3085597 -0.6358756 4.1434655 -0.7024988 1.1316978 -4.9407086 -1.926078 1.7439972 -1.5041343 -4.4596467 1.641804 -5.173754 5.7741027 2.6900935 -2.498074 -1.9782023 -2.8845098 0.5426198 3.482812 -0.52271026 2.2943225 -3.2166426 2.6070602 2.30678 -2.9123676 -4.065957 7.4399705 -1.1414244 -3.2459023 -0.12823872 3.4544287 -1.3835 -6.140655 3.588557 -0.8885577 1.1088719 7.1080966 1.4247417 0.6579139 -2.322389 -4.6560073 -0.09143022 4.608386 0.042512797 -1.3919415 -1.8977052 -0.6478175 -6.186228 2.8118157 2.241815 -0.7025214 0.8412326 2.4259875 -0.14963561 5.298916 3.403591 -0.32342017 4.0655193 0.19600703 0.5590064 5.2773576 0.38817835 -3.4175656 1.0247989 -0.32995704 -1.1727407 1.6835551 -3.2519157 -3.9046428 -1.9582185 -7.172534 0.73579806 2.43168 -0.8958072 -0.12784505 -0.6083825 1.2575186 5.622276 0.028121121 -1.1869253 0.3646486 -0.9979862 0.16189983 -0.7891654 0.7396482 -0.24411248 1.7911123 -2.3534012 -2.0209608 -0.62559444 0.65886515 -3.168208 0.6159928 1.9824308 -3.1307719 2.1401236 3.2043152 3.998653 0.84572715 -0.11262798 -4.6233025 0.3722676 2.7882817 -4.1410646 2.472395 -2.216339 0.06053196 -2.0578392 -3.753434 0.6485151 -4.411534 0.83572257 -0.06946694 0.92508876 1.7766668 0.32839847 1.4109676 -1.2744464 1.1926824 7.2211833 7.0149403 -3.067739 4.037971 2.1480591 -2.022352 -2.200363 -4.223116 -3.9855099 -4.011227 3.1588807 2.419877 -2.7608342 2.142994 0.40460795 2.9228647 -1.3458124 4.712638 1.7642897 4.4597664 -4.1372485 0.15368778 -2.3904493 -0.66895646 0.17170225 2.7547843 2.2303207	(R)-3-(indol-3-yl)-2-oxobutyrate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (R)-3-(indol-3-yl)-2-oxobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-3-(indol-3-yl)-2-oxobutyric acid. It is an enantiomer of a (S)-3-(indol-3-yl)-2-oxobutyrate.
637122	-2.425087 5.705587 -2.6757398 -5.191638 0.48331833 -17.140404 -6.1089816 2.1157756 1.7929707 2.6513631 12.082139 -13.138813 1.0509707 20.227728 15.104575 3.8227568 13.670101 0.52797437 -23.972166 8.8748455 -5.325975 -17.021309 0.48114446 -9.332697 2.0405037 1.8263403 0.86513996 17.737785 -2.054645 -2.551034 1.6227331 -4.985235 9.711633 10.499946 4.408405 2.6698678 1.6393114 5.140729 -0.08141865 -8.125538 -6.965394 2.372964 1.463744 -13.824266 5.873822 -6.6614103 13.090053 -6.824565 5.0239215 17.554676 10.484424 -2.2960525 8.106361 5.72966 -1.1562775 9.702897 -17.43533 -1.6271712 -4.085315 -3.5771098 -2.954374 -7.401051 -4.754059 7.1246796 0.071111634 -8.095667 5.497283 6.0828533 -3.2577589 6.333426 5.9086194 -2.627663 -1.3039645 2.1009834 -1.750311 -11.172167 -14.0055 22.417377 15.995672 10.767723 3.4961298 -7.878704 -1.1409584 -0.5401182 2.8758633 -5.749161 0.14550477 -7.6068726 20.306875 -6.8209453 0.927472 -11.591886 -3.2361174 -0.8937058 2.381882 4.8480005 4.414719 4.138705 -9.9620285 -2.073542 5.395781 -17.062542 -17.817556 -2.565547 14.5189495 5.613281 -3.1899834 -6.5378647 4.392501 -3.9104362 -9.794357 -1.5469742 0.27160913 -0.44341308 17.736526 -10.61236 0.12489405 -5.722928 7.1243906 14.545529 8.579728 1.3938502 -11.777939 -5.6006446 16.768442 -16.560581 10.705838 10.5141945 -12.367767 6.9523997 0.6482613 2.7755685 -17.459581 -0.42268515 24.700838 13.781268 -1.9610919 -6.4024887 9.185003 15.574901 -7.0671225 -2.9484386 -1.5633512 8.076744 18.857208 -13.3134 -4.9796867 2.0917683 -15.045213 1.9227157 14.147648 -3.6280475 -27.764551 6.7447834 -6.81739 6.2168503 15.841614 2.6074736 -1.7562017 -14.95965 -7.659912 1.3905592 -0.49857318 -7.6014085 11.684748 -4.487985 26.188698 9.185803 -6.8135176 -13.011346 -2.5390775 7.812729 13.505068 -5.389409 1.194378 -2.019395 6.5327187 3.8952847 -7.0576196 11.487479 3.3221233 -4.149353 -21.922348 -7.5280437 7.6909876 -5.1077013 -8.701599 2.945744 0.6468531 5.417243 7.872831 0.41275278 1.7992986 3.0613356 -12.463822 0.7246787 11.059943 -6.2082777 -2.452889 -1.7992774 6.8342004 -14.923836 6.284321 8.484343 -0.64064646 -4.1979766 -2.1306605 -5.3421288 7.8445725 5.2571015 -1.9388728 10.738928 -2.3677378 -7.6687484 5.1663747 2.7719786 -1.5111151 6.8938556 -0.81730723 -7.2575574 7.0910516 -16.898516 -8.007428 0.023619344 -10.181328 -8.521261 7.30062 -4.7565303 4.076485 -7.9111996 12.920964 14.295296 8.062209 -0.84709436 -7.8851433 -0.03256045 -4.0523777 3.8969595 -3.6429665 -10.630283 0.3741059 -11.529344 -12.756457 1.9000549 5.812101 -3.2503362 1.9680037 -1.9178578 -3.2328296 0.24961229 4.1060557 15.647409 1.9531462 6.816865 -4.3701653 1.1689461 4.88666 -14.290473 -0.55744046 -6.95621 -2.848279 -10.416065 -7.3523664 5.645166 -14.872153 -0.5793689 1.7634304 1.8598651 3.656297 8.885055 7.370778 -7.181563 -2.030077 20.502262 17.060244 -2.265504 8.371434 11.121306 3.8986168 -0.67322254 -19.467628 -11.68133 -9.155862 11.656457 12.927469 -13.825427 0.46206358 -2.2767997 16.588453 4.924553 0.24978784 -1.393978 17.556068 -0.82093585 2.3874817 -13.693723 9.02651 -10.192503 8.085896 7.5812616	Epigallocatechin-(4beta->8,2beta->O-7)-epicatechin is a proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory activity towards HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It derives from a (-)-epigallocatechin and a (-)-epicatechin.
53262291	1.8993616 1.8826183 -0.4888175 -0.26080626 -3.0112417 -1.3205879 -0.5806039 -0.6159284 -0.9788588 0.27211657 0.4358568 -0.3547467 -0.6166006 -0.24484274 -1.9982293 1.6782053 1.7183743 1.4073923 0.22098243 2.62125 -3.8710804 -0.5368441 -1.1391711 -3.4176927 -1.7851882 1.4583105 0.18570131 1.1176597 -0.88238513 1.2597986 -0.50121564 0.5957434 2.4317708 2.6827805 2.2828243 -0.015887782 -0.7155505 -0.5270897 0.1491652 1.2420506 -1.1910522 0.68740195 0.22848502 0.5697521 0.9185443 0.7104964 0.15082297 -0.4499184 -0.68875104 0.15634729 1.0870097 -1.0181725 0.71329737 0.8989079 0.8352988 1.3060918 1.1406312 0.6222108 -2.9333718 0.6279845 0.41505957 0.5655848 -0.059404224 2.0003388 -1.037392 -0.1109716 -0.4280619 2.5056005 0.51664495 -2.3224545 -0.01694313 4.427817 -2.4047606 -3.9200518 0.40838826 -2.841748 -2.0641315 1.6808541 2.7727206 0.99227494 -0.9905636 -3.444634 -0.35475326 1.9683169 2.4398 -1.7436407 0.49861267 0.96489805 3.1978986 -1.3861325 0.14870344 -0.02033776 -2.0153713 2.3423738 -3.026791 2.7742758 -1.5238671 -1.3562129 -1.3071835 -0.6689865 2.07471 -4.1019425 -2.8166952 -1.8770787 3.028647 -0.88917893 -1.802057 -1.9130015 -1.6454678 3.2822964 -0.65647846 -0.8770607 -0.184115 0.41699883 3.8089128 -3.8668983 0.3694737 -0.009194866 2.2431955 1.43193 0.5689263 -0.7283573 -3.9311805 -2.7044563 3.7280307 -3.6240373 5.3453374 1.7579552 0.43277803 2.4823408 1.5203416 -0.2811297 -4.936963 2.970412 4.8688087 1.3803446 3.136921 -0.061573893 3.0185387 2.5136642 -0.7767839 -1.9871712 1.5165246 4.4744263 1.9203753 -1.1251738 -0.71541625 3.466568 -0.52567255 1.3195837 -1.5092696 1.4428582 -2.306768 -2.2963946 0.23363775 -1.6656799 3.9736168 0.0940486 1.5685405 -2.512138 -3.0916722 0.1359238 -4.3388414 -0.56910807 -1.1821728 -3.5924256 3.9657433 1.3660982 -0.98162794 -0.4085605 -2.216805 -0.05565373 1.7471352 -1.0815103 1.135189 -0.5201223 -0.5355183 3.7047348 0.83790815 1.3049755 0.9550433 0.64861053 -2.0748222 0.42195058 2.7903833 -2.8949742 0.037956133 0.095779836 0.6964941 0.551871 4.4425054 2.8310292 2.004759 -1.4496173 -3.364497 0.76670295 1.7225057 -0.33645487 -0.8747152 -0.68929297 0.5547093 -0.9134546 2.2542615 2.5577261 0.085211664 1.9215016 1.2482356 0.87731814 -1.0271416 2.9645839 1.1939592 0.5629045 0.4375692 0.55217874 4.651777 0.84693116 -0.15802637 -3.5161269 -1.925983 0.94544643 3.0808642 -2.136566 -1.9806137 -1.2188762 -2.2598183 -2.8987517 0.57062995 -1.3946089 -1.7780594 0.14454672 -2.4457762 0.6977266 0.61726606 -0.8264435 1.0782659 1.2904159 0.92742115 1.2302268 0.8272654 -0.06536192 2.1153781 -3.824111 -2.9637182 0.48284793 -1.3666896 -1.5950079 1.8841662 2.7005386 -0.8809691 0.65256584 3.2104776 1.5362908 -0.32245865 1.0235908 -1.7409699 2.2462647 3.7514586 -5.5841537 1.4416372 -1.073241 -3.7907002 -0.31125033 -1.8597779 0.90994614 -4.7349896 -1.1939939 -0.54180616 -0.15957776 3.6424735 0.73378646 -0.71159375 1.4599223 0.6441849 2.1476893 2.5493765 -2.0680902 0.017790675 -1.925598 -2.9799926 -1.2376006 -3.2353256 -1.8401955 -2.4119976 -0.36271927 0.78128 -3.3457417 -1.1994331 -0.3592066 2.2245748 -0.8712544 2.5932221 -2.6129608 3.7437308 -0.69713575 -0.5565288 -3.121321 0.120066494 -2.085455 1.8611212 0.7012838	(S)-piperazine-2-carboxylate is an alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid. It is a conjugate base of a (S)-piperazine-2-carboxylic acid and a (S)-piperazine-2-carboxylic acid zwitterion. It is an enantiomer of a (R)-piperazine-2-carboxylate.
173	0.47344974 2.328978 -0.80912954 -3.4843013 -1.2443715 -4.1754365 -0.9466945 2.541546 -2.2878716 1.3605686 1.8520893 -5.1607976 0.5070027 -1.5843903 -1.6823096 -2.9029343 -0.011507317 0.27336842 -5.2296925 1.5137889 -3.1661892 -3.3355172 -1.4068166 -4.9306955 -1.5027452 2.4975479 1.0563885 3.586627 -2.6637006 -4.130463 -0.4983104 -2.3958213 0.5946084 4.1442327 2.6622217 2.97276 -1.8737186 4.831117 -0.5568435 5.170307 -1.9730445 -1.3259583 -0.056599587 -1.3776373 -5.636865 0.31913498 -0.8080752 1.3019366 -1.5173178 2.677754 3.2360609 1.4073511 1.4480168 3.0751402 1.9825484 -0.9037684 1.2664802 -0.9736281 0.14218652 -2.0538707 -0.6927452 -4.6473546 2.1392899 5.349028 -1.3235153 1.0818195 1.9461801 1.6536818 0.9685467 0.318866 1.0457598 2.7458482 -3.5890532 0.7344081 -1.8316528 -1.5901302 -1.7239966 1.2242682 0.7683853 3.2038035 -3.176581 -2.2157023 -0.9221142 3.5206292 1.7554684 -1.786609 0.22907162 2.382764 4.360843 -1.4705756 -0.7451859 1.8633463 0.97091955 2.0531101 -0.18429069 1.2889199 1.0705616 -0.4592721 -0.6386441 1.6215518 2.1633768 0.6652468 -2.3528411 -1.7154186 -2.755913 0.10377104 -1.1073601 0.09468554 0.10539129 2.7029016 -1.4737666 -0.023007479 -4.2969537 -0.044086218 0.12927034 -0.5566547 1.426743 2.2079706 1.2174954 4.256614 2.679152 0.75080925 -3.2854493 -0.119181976 0.38581148 -4.289996 4.2973666 4.788987 0.16706538 1.0107373 5.7352467 -1.4492445 -2.6726067 2.0034585 3.064097 -1.0217277 0.20764954 1.5227888 7.9886017 -0.1556568 -2.1219916 0.018343627 -0.18101235 3.1929102 5.1988497 -7.678536 -2.8000288 3.9563987 -3.0881605 0.8482027 1.1954434 -0.79229474 -4.4668875 1.3705952 -0.67181057 1.0813276 3.882654 4.3659434 5.398652 -1.2039778 -5.449755 0.98448837 -1.8377976 -3.6772509 1.3921683 -1.9822601 4.674351 3.6050243 -2.521521 1.6429006 0.13721675 3.0170207 0.7110009 1.1906922 -1.2354549 -1.2382227 6.772101 3.70879 -5.1359334 -6.245268 2.4482741 -0.8331521 -3.3602035 1.0707014 4.1020865 2.4257085 -2.4163976 1.020074 1.933374 4.0944514 3.5030677 5.29764 0.38296992 -2.1391876 -1.0299606 0.27575922 2.2428205 3.1651995 1.7560562 -0.65562123 -4.0507665 -0.484502 1.9365866 2.8275182 8.358434e-05 -2.4879732 1.5725942 1.1446608 1.8209456 1.3367704 0.010729209 0.072132125 0.79555726 -2.4744587 1.9467949 -0.10532599 -4.03559 -0.8434828 4.2483277 -0.38922232 -1.2191033 2.5864105 -3.4522135 2.915926 -8.053929 1.1724632 -1.9299458 2.0668898 -3.9412289 3.2246099 0.79036355 2.0890217 -4.121266 -2.6961036 1.3613541 1.1155078 4.4285336 -0.42821693 -1.2539126 -0.5162765 -0.38448843 0.3043925 0.5444064 -0.05316016 1.1038138 -1.4406753 0.094455644 -0.64213425 -2.305254 1.2380711 4.0568786 0.15251957 -1.6700162 1.0085999 -0.24253307 -0.25505537 3.3939195 -2.4823446 -1.1119014 -1.084078 0.7219756 -3.9752595 -0.2299109 -0.7374559 1.9744785 0.77160406 1.5911338 -1.5347747 2.7931242 -2.8110564 -2.6483088 -0.5897241 2.181592 2.0143936 2.1141417 2.972155 -1.0858573 -1.4033351 0.07533097 -1.9220939 -3.4272947 0.27322727 0.099001035 -0.74830335 3.8351486 -0.21843445 -0.066429615 0.46942955 3.193642 0.8086431 5.89227 -0.22051218 3.2140794 -1.73318 -0.454602 -4.87789 1.6221879 0.5310758 2.9082441 2.8181722	8-amino-7-oxononanoic acid is the 8-amino-7-oxo derivative of nonanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 7-oxo monocarboxylic acid and an amino acid. It derives from a nonanoic acid. It is a conjugate acid of an 8-amino-7-oxononanoate. It is a tautomer of an 8-amino-7-oxononanoic acid zwitterion.
92851	-0.39181054 1.0839665 -0.55908924 -1.2195827 -0.25004065 -3.8103929 0.64749295 1.3901409 -1.2760178 0.64575034 1.1695113 -3.131544 0.1406799 -0.92480236 -1.2565966 -0.88147914 -0.75556815 -0.106423795 -3.3763602 2.6731126 -2.823541 -2.1537492 -2.0631058 -2.7223163 -0.87741077 1.5269336 0.41872662 0.33201116 -0.90992343 -2.0504377 -0.2715517 -0.72240144 1.1400619 2.2362933 1.4120653 1.237629 -0.77104187 2.2626193 0.23436718 3.0712485 -1.1253726 -0.21532543 -1.3026977 0.18118638 -2.6510022 0.6109051 -0.7223043 1.2894113 -1.6876826 1.4699614 1.0947417 0.98050874 -0.7702904 1.2658088 1.3232735 0.22747843 0.19255057 0.5719782 -0.032659665 -1.1172026 -0.39869443 -1.5402929 2.819796 2.7721593 -2.4566774 1.709775 0.9170662 1.1735072 -0.31933063 0.7405007 0.799716 2.0226285 -2.7181716 -0.7013528 -1.2114282 -0.37783656 -1.1465151 -0.15089138 -0.3505433 1.9098997 -1.7939234 -1.0908594 -0.8532742 2.0759985 1.4193836 -1.5131217 0.029059142 1.8560367 0.6442169 0.92849946 -0.61509204 0.59343517 -1.1238124 1.9023123 -0.76350725 0.71553576 0.23247562 -0.93132997 -1.0496504 0.61154836 1.9242553 1.4804816 -0.79998547 -0.9368478 -0.7184962 -1.4888754 0.16949934 1.1431583 -0.43960676 0.8529079 0.49508828 -1.0647897 -2.199637 0.10672971 -0.025841862 -1.0685327 1.7806017 1.2488577 1.1725392 1.8529003 0.41745836 0.050079186 -2.4515843 -0.06161982 -0.09732991 -1.1594152 2.553423 2.172369 0.029100597 -0.25507647 2.723404 0.40033025 -1.8927529 1.7448429 2.623604 -0.46707708 -0.7112395 -0.06872493 4.532777 -0.30491003 -1.1138452 0.23524603 1.4267974 1.9393945 3.8660371 -3.1420307 -1.8930359 2.4899898 -1.8792803 1.184243 0.43572944 0.09807496 -2.2925527 0.9300674 0.06639291 0.9193808 3.1180534 1.6726165 1.7035222 -0.37462172 -1.5464239 -0.35767353 -0.8951455 -1.5082079 0.3489924 -2.449696 3.5519457 1.2057806 -0.44988093 -0.26503712 -0.43748814 0.8559295 1.0743175 -0.44195682 -0.57123256 -0.49789962 5.23425 2.2209222 -2.3248396 -3.222271 1.9786763 -1.7044156 -1.5424352 0.2736821 3.0860107 1.3306189 -0.9651847 -0.82792413 1.6718594 0.82055324 3.2383342 2.2441308 0.74051553 -2.0496805 -1.6768521 1.3113241 1.1258094 1.1119871 0.9434323 -0.88714385 -2.4517045 -0.59728837 1.5545294 1.1716336 -0.16477582 -0.98553246 1.2854049 0.25181407 1.0861224 1.2833945 0.8574387 0.4772781 -0.3555293 0.47843146 2.0217428 1.0149548 -2.1268756 -0.1969232 2.1530752 -0.26540485 -0.57135725 1.6342493 -1.4643309 1.6855149 -4.464424 -0.457955 -3.0669408 0.9434774 -2.1546254 2.0739486 -0.26409015 1.7539041 -2.4879677 -1.0450997 0.9322879 0.49918285 1.4577357 -0.15231287 -0.8253369 -0.6194578 1.2391752 -0.252618 -0.23321338 -0.08093229 0.26222926 -1.6245699 -1.091255 -1.1708341 -1.8022459 0.6290951 2.3031893 1.8368982 -0.4586552 1.9631449 -1.2323062 0.9186169 1.5669444 -3.5144942 0.9710942 0.8431251 -1.0189177 -2.2877302 0.22779489 -0.82503796 1.0894825 0.08511574 3.2247539 1.0145662 2.108368 -1.4564244 -1.6015325 0.49227306 1.9938531 1.0291204 1.9424602 -0.050600044 -0.5590047 -0.4822504 -1.5458142 -1.0116793 -1.4704932 -0.67694604 -0.87643754 -0.20523652 2.6367385 -1.737934 0.5746743 0.45598775 1.3942645 -0.74983895 4.1492844 -2.2007103 1.8190284 -1.5570502 -1.6773443 -2.9778214 -0.6687156 0.3628093 2.66327 1.6982025	D-cysteine is an optically active form of cysteine having D-configuration. It is a cysteine and a D-alpha-amino acid. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine. It is a tautomer of a D-cysteine zwitterion.
5283851	4.849099 6.1734433 -1.3560815 -3.2191195 -3.9305599 -9.863906 -3.2867434 -0.005794859 2.9147546 8.925264 4.638666 -8.907915 -3.2239995 9.529559 1.6175141 0.60024863 9.783701 -4.373922 -12.64804 7.138759 -8.366109 -10.194039 -9.154468 -3.2439122 -10.698836 4.446239 3.011932 15.418148 -0.84181637 -7.998811 1.1712415 2.4623175 -1.2100673 8.627117 13.545991 0.41423717 -2.6638057 6.2230797 -5.0755844 2.4731185 -8.156519 0.8015772 9.149384 -0.17991279 -4.5641036 -1.7991614 2.8285177 0.6747391 -1.8934205 9.2230425 5.7627583 -3.0984838 7.065133 -1.6130205 5.375871 5.3299513 0.279745 7.7670217 -0.9676134 -1.0706437 6.815003 -9.892298 -1.3196354 10.929921 -5.4325433 -1.8570919 3.5718465 5.2444043 2.4444711 -6.0183864 -4.3766465 4.3566117 -7.7766004 0.49725512 3.638933 -7.098848 -5.313772 9.1684265 3.0925376 3.777518 -4.3743644 -3.6920156 -2.771418 8.4613495 3.2499814 -7.7665954 6.7312303 -2.6499834 12.283523 -4.98539 4.077934 -1.702801 -2.641255 2.8459969 -2.3771524 4.571274 0.4377442 1.5969398 -3.6639836 -2.75665 3.1404555 -7.5752563 -11.053586 0.54604506 6.3793497 4.92302 -8.661246 -4.92666 -5.6967688 8.490699 -9.608608 3.5189536 5.5325613 -0.9709803 7.7640615 -7.734245 -0.41825283 1.9829428 6.7810397 9.090887 5.327202 3.4944897 -6.050975 -2.7896547 5.9205446 -12.713647 11.752596 6.330271 -7.7688603 8.066077 4.370295 2.2737763 -10.65966 3.4252095 10.688598 1.7699457 6.5291657 3.0624309 12.616685 7.9943805 -8.264934 2.2041674 2.4927697 5.248941 4.7652016 -6.4180403 -8.224255 7.7256055 -7.128106 1.3270797 -1.2793851 -1.817239 -8.363641 3.2129261 5.0229526 -1.7473001 10.152969 6.186419 10.465197 -3.797497 -11.018214 2.4469032 -7.362326 -4.737354 -10.867522 -3.5995748 13.685262 3.4649842 -6.717055 -2.3319137 -0.34073094 5.978089 2.826256 2.3648815 -3.5021403 -3.014485 3.318554 11.68953 -4.209623 0.24030384 -4.1270514 5.379022 -8.47399 0.7408351 5.756173 0.43361884 0.26827994 -2.7656932 3.9095986 4.338749 9.003319 8.840479 5.482254 -5.9888105 2.2417288 4.1768804 7.3025885 2.1624835 3.8786025 3.7620916 3.347266 2.1160247 7.161647 8.977868 4.7301626 4.4492917 3.019877 0.2830745 2.6720238 7.098944 1.2521695 -2.0088866 -7.022791 -6.951641 1.0879209 3.359119 0.05174309 -3.7728882 1.500045 -1.3464055 3.73126 -5.7957354 -4.6175222 3.378658 -1.0153499 -8.357076 -7.089358 2.553441 -1.1400869 7.599315 0.31486836 -1.3715689 2.9838178 0.616218 1.6489813 3.2762175 6.96517 0.799385 -2.7392564 -8.588253 -6.979558 -1.5116935 -4.2957807 2.2547278 -2.795105 -0.18594871 -1.8391751 3.728345 -3.3943923 -5.7013946 5.5895243 1.2638026 -4.611219 5.4888 1.3989966 9.142723 6.0572224 -6.3764205 -1.6377468 3.9913101 -6.3674936 0.30672324 -3.323307 0.5102644 -3.6084054 -2.6620333 3.504147 -2.7658725 6.877829 -1.8828354 -3.017557 -2.1117306 -2.9963238 5.805419 10.482722 2.3459823 -2.1959724 -3.757149 -1.1559713 -5.9984746 -7.9292026 -3.2421863 2.6717186 -0.66491014 2.820763 -8.742855 -12.161849 -3.5141442 11.76942 4.482918 3.7120237 -2.7692423 14.572029 -1.29197 -4.0113444 -13.791324 0.9240189 -3.4052222 4.755647 5.2290206	Omega-muricholic acid is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively.
53341374	-4.8054676 8.608912 -7.147909 -1.0022404 3.2589877 -7.157978 -17.149513 1.1798912 -9.634359 9.689692 12.625859 -5.645386 -4.261085 15.891402 -2.1540596 2.0306993 17.019184 -6.478792 -21.369642 12.259548 -23.3616 -1.7565198 7.820779 -12.803761 -7.1854515 -2.146543 2.7222538 9.883545 7.8465905 -5.765881 -8.126635 5.5376487 8.289418 14.411921 -3.9641397 6.580168 21.693363 4.4772053 -3.6291459 -1.4114438 -9.410582 -1.502766 -0.028832972 -10.013182 -11.1047945 -6.1576653 13.820192 -11.306485 0.7717578 1.1275183 12.692099 10.279112 11.887028 0.4465657 -3.4328833 7.565439 2.010058 -14.719106 -9.568823 -5.2465405 8.852613 2.5054815 3.816772 0.6013259 -0.91620934 5.6052766 6.3634057 -0.021329887 5.588628 6.46357 -5.231734 10.161958 -3.3094292 4.0743656 -8.930379 -6.7236915 1.6931313 4.638227 21.960993 1.4383868 13.581158 -5.6008573 -1.8807976 -0.89553857 6.9702697 -10.016194 5.517947 2.0761342 18.946854 2.237106 -13.852018 -21.50531 3.2411578 1.2839417 -0.42469293 4.787803 9.535554 -4.6153035 -9.117041 7.2795815 5.205874 -5.2191772 1.5726844 -5.1305065 -4.793791 9.675533 0.099273905 5.5058894 2.6146822 8.675604 -12.512269 -3.6710196 -3.081027 -6.043556 -3.6583385 -9.41472 -8.121743 5.2213945 -0.13798004 5.656162 11.330601 -13.451275 -11.744713 -6.6143465 4.6766686 -12.703733 17.433018 15.741465 0.68653774 11.234838 14.170786 -9.054686 -25.925909 13.669871 14.782797 12.350469 -2.865296 -13.182172 1.4080665 5.589887 -4.208212 5.0326176 6.5979066 16.250216 19.074451 -24.195402 -8.598101 10.611571 -13.924929 6.263679 7.025878 -18.210535 -12.068359 13.191859 -5.358685 -7.813934 10.852348 7.299946 -0.22957502 -9.195079 1.7450166 -3.9439192 -8.02296 -1.1760771 -4.17756 -7.9297647 22.625349 0.814858 -7.6811705 -7.25588 -4.6223483 -2.8122993 21.81671 -0.42228955 20.35549 -17.330069 17.027058 0.6673053 -9.878067 6.3634095 23.996338 3.8236063 -4.666136 -4.6962285 16.256372 2.1681955 -20.141754 7.7128563 5.0205483 6.2223325 25.138226 2.512504 0.37595683 -16.280792 -4.6567426 -5.989229 7.5633507 -3.5576215 -7.2634616 9.862599 5.2307663 -6.5685253 3.229199 3.5340898 -3.2139797 4.1806283 -6.696122 -7.430963 11.145389 7.6752386 -8.419344 15.945183 4.589649 9.765665 19.01457 7.141951 -10.868857 10.038996 -13.710459 -3.5991707 11.7529745 -13.936882 -14.53776 -12.507591 -13.273747 -2.7000804 7.9062433 -1.618633 7.682502 -4.846487 11.690419 29.341366 4.998864 -5.8198295 -1.5544901 9.406494 -8.296933 8.248688 4.976661 -3.6517918 4.058748 -2.8452175 -6.3435154 15.682031 -1.7462375 -2.7150679 14.145834 8.398004 -17.552053 2.675117 5.9982076 19.558535 20.891603 -1.0313092 -20.016912 3.0253797 8.321824 -14.4751005 6.679248 -9.983502 -5.5816174 2.7604458 -7.1313524 2.9898133 -13.998714 -7.4485354 2.0222783 -0.5437926 4.120314 5.175883 8.677393 -2.8148584 12.199854 14.383114 31.516722 -13.366114 2.7645936 7.573395 -3.642798 -5.61993 -22.597708 -5.4130154 -20.193497 11.407836 7.6214886 -3.5044937 -0.87281847 -15.47154 0.3069492 5.0404167 11.000134 6.689335 16.23244 -8.237788 7.39045 -19.15268 3.5493937 19.139128 7.5535183 8.952823	Broflanilide is a benzamide obtained by formal condensation of the carboxy group of 3-[benzoyl(methyl)amino]-2-fluorobenzoic acid with the amino group of 2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)aniline. An insecticide that exhibits high larvicidal activity against Spodoptera litura and is effective against pests with resistance to cyclodienes and fipronil It has a role as an agrochemical and a GABA antagonist. It is a member of benzamides, a member of monofluorobenzenes, an organofluorine insecticide, a member of bromobenzenes and a member of (trifluoromethyl)benzenes.
448719	-0.059564047 2.201259 -0.09178634 -1.1165223 -3.1970406 -2.4729064 -0.06068852 0.060267024 2.4054382 2.6145563 3.5459855 -2.1112003 -1.548208 1.9547299 1.3402805 -0.6513446 3.828064 -1.4529563 -5.6783953 1.9675817 -0.62183183 -5.229537 -3.7215884 0.44074807 -3.0277104 0.1889505 -0.6780518 2.8737369 0.60954833 -3.165071 0.6327941 -1.1761174 0.8319772 3.0050287 3.8015 0.08902819 -0.7439618 3.067498 -1.0447919 -1.1456941 -3.5580113 2.25794 2.7105417 -2.0241137 -0.5683292 0.19406933 0.5827647 0.26396447 -1.3538435 2.0982652 1.2716516 -2.5156114 1.4443744 -0.66134197 1.7888678 4.850344 -2.3947587 3.4394422 -0.3204799 -0.28780758 2.9707859 -2.1976402 -1.0285169 6.0876617 -2.2627504 -1.5891793 2.0652573 2.261183 -0.8227384 -1.6481907 -2.7666008 0.306328 -3.4133077 1.2340249 2.4435217 0.5690597 -1.4366632 3.726565 0.5774283 1.5933806 -1.1766319 -0.5303052 -0.32331055 3.2946303 -0.15957893 -3.0646849 1.5290426 -0.9507285 3.8621097 -2.3733172 1.2488456 -0.7120015 -1.3222915 -0.37465283 -1.6775202 1.6295602 0.9767703 1.0367005 -1.7803718 -0.21115729 1.9585414 -2.7098536 -3.2141159 0.3872851 4.4791064 1.2815417 -0.42404032 -1.3163004 -1.5717878 2.809392 -2.0509145 2.4042392 2.282491 -1.3481799 4.948752 -1.157601 -1.2999344 -0.35207677 1.7173878 2.8627448 -0.25668436 1.7624338 -2.6813114 0.76277554 1.4934033 -4.286389 1.941153 2.5152154 -2.7008445 2.5245798 -1.6917711 0.46043563 -3.9584055 0.7195302 5.28551 1.8355703 1.8185587 0.23496906 4.4723396 2.655362 -0.49838185 0.4249148 -0.90651655 0.013448745 0.72517353 -3.0572326 -4.2447014 2.181928 -1.7898561 -0.93232644 -0.1575954 -0.15820503 -3.0206954 1.330216 -0.3149408 2.6869042 2.6157854 1.5012286 2.0467825 -2.258635 -1.6964014 -0.6905897 -1.8979928 -0.89733845 -1.6595899 -0.9057036 7.993683 1.7003949 -3.4681225 -0.8311998 1.2706506 2.5564737 1.466675 -1.3065215 -1.5220635 0.6225235 1.5517467 1.519673 -0.69317317 1.0834833 -3.9385061 -0.51195407 -5.2252617 0.23293379 1.414646 0.9337302 -2.2317986 0.5747527 -0.07719115 -0.50948846 3.0969968 1.6257148 0.050160438 -1.3101313 2.6547842 1.0738316 3.0712528 -0.30722296 1.5694612 1.0631224 1.0355275 1.6046082 1.3699365 3.661943 2.4811294 0.11550186 1.2489666 -0.6572508 1.3422599 2.5489082 1.0913674 -0.6452282 -1.9863746 -3.3327363 1.5101979 0.4005673 0.75358766 1.2558098 0.80149674 1.5906609 1.2769384 -1.9559114 -0.24469528 0.5997056 -0.8561449 -2.0582435 -1.7622972 0.38069433 0.931109 1.2726005 0.7358971 0.64734966 0.51867247 0.95466644 -0.70850617 0.08515716 -0.076111645 1.0788851 -3.3594527 -3.1762538 -0.39986837 -1.1951036 -2.8265705 1.4089195 -0.6038184 -1.3112763 -1.3648562 -0.009070814 -1.8986735 -2.252515 1.435914 -0.11119586 -0.1390819 3.1236954 -0.041615464 2.0877209 0.41335535 -1.1424195 0.66988087 1.5727843 -3.987599 -0.782286 -1.2633979 1.0481755 -0.4495966 -2.2275205 2.0904346 -0.75438994 2.1378071 -1.6959959 0.9868487 -1.3104597 -1.3350378 2.571074 3.3678644 0.69308174 -0.008616503 1.8732185 -1.0730865 -0.8847757 -2.8678768 -1.2440575 -0.235248 1.9147184 0.87347615 -2.757221 -4.698846 0.0743345 3.8483372 2.8928573 1.8849847 -3.2789438 6.2491016 -0.21750519 -1.2659568 -4.6666055 0.88247216 -0.895035 2.6498823 2.1122038	(2R,4S)-2-methyltetrahydrofuran-2,3,3,4-tetrol is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate, a tetrol and a cyclic ketal.
46906034	2.4847279 4.316282 -1.1327369 -10.406814 -3.7855952 -4.997919 -3.186627 6.6703954 -3.3304946 8.7164545 7.8234277 -7.734851 4.8577614 3.9953766 3.0499468 -8.72087 2.7736447 0.44115877 -13.131602 -4.712651 -3.0101233 -7.050693 -6.6387324 -10.837266 -6.827256 -0.1270351 2.8293417 17.493065 -6.625288 -7.722824 -2.3168972 -1.3651881 1.2629132 3.716385 12.23524 6.3029904 -0.5288942 6.970281 -1.4248068 0.69617194 4.0296316 -4.3393574 -0.9174835 -8.501862 -10.268216 4.2836313 1.3606293 1.6386211 -1.4796807 5.1789503 10.092271 -4.4728627 9.262649 8.963947 7.1975193 -4.7896667 -2.2487934 -3.8206015 -2.6333542 -7.9391193 4.890659 -8.490155 2.6319206 12.805128 -2.6483152 5.1262217 4.013177 -4.227169 8.218597 -0.7773174 4.657201 4.9354706 -12.977048 2.7479305 -4.0842934 1.4508147 -8.335122 4.362865 4.435288 -3.6071625 -7.3587503 -0.68399155 -3.2587228 3.7523575 1.6785975 -1.1615338 4.530949 -0.7436973 10.124419 -2.0367002 -2.0878143 3.654835 9.532172 -0.42229962 -1.8002974 1.044257 7.2234445 -0.065768726 4.7142553 -0.06145911 5.1521397 1.6774564 -7.8051286 -4.7694707 -7.3605747 3.9551814 -1.3435818 -2.1668797 6.6653113 7.3495207 -6.591623 1.0384364 -12.198707 -1.1422322 -0.33077335 -3.1385868 -4.095113 2.7945793 7.061244 12.9968815 11.939212 2.1756318 3.6628995 4.780601 1.710253 -17.425926 11.611898 12.271717 -2.2227385 9.218939 9.052663 -2.945994 -10.996513 7.1688013 9.976369 -1.9781907 1.066942 3.8606138 21.081814 7.8956017 -7.4214892 0.20106125 -2.2735417 8.3755045 8.042049 -24.825275 -2.2099547 6.634346 -14.475224 2.4825883 -4.3898435 -0.291322 -17.015863 5.9098444 4.515548 -1.2463387 7.05844 13.954332 17.046171 -5.509305 -14.865838 4.9712286 -4.4521666 -10.9339485 3.5774567 -2.452605 3.2457285 10.604241 -10.138699 3.3892922 5.9303446 13.431438 -0.93484217 3.0851252 -6.6800776 -5.5138106 14.609866 10.8995695 -5.106087 -9.895875 0.21910301 1.5110639 -8.234156 -1.3125162 8.411647 3.6081996 -4.283729 1.2506871 2.190283 4.3569603 1.3957251 16.413881 3.124372 -4.0894184 -0.27746665 1.0792109 7.386653 1.3430454 1.0997345 4.660804 -4.242795 0.2798733 6.60234 7.8696284 -0.24527042 -2.5289166 2.815568 -3.1386328 4.9692345 2.8952687 -6.8749332 1.8875408 -0.9546225 -10.062382 2.1831155 -2.1441958 2.764392 0.33748183 10.598222 -1.3217887 -1.9025697 8.012765 -8.074168 5.150406 -14.918913 3.9270208 -4.405071 2.5250416 -1.9177924 3.773919 0.91511476 3.9957998 -4.997179 -6.4555564 5.0120883 0.41980824 6.7979956 -6.6892414 -4.5160804 -7.933075 -0.81550115 4.679464 1.3921578 -5.4748416 0.9348514 4.3474116 -0.77774715 -0.03571953 -3.5320039 8.021918 4.0456324 -0.9727445 2.0812337 1.9062253 1.4019676 -2.9684732 5.429669 -7.463459 -3.2390795 -2.5223002 -0.8945082 -9.44624 -4.0962424 -0.46690285 3.5171726 7.0052238 3.622156 3.1225903 5.4301267 -3.5451453 -4.7370663 -2.8430195 5.638917 2.0204797 3.6816983 8.160303 0.38232493 -1.342458 4.8564844 -0.012109324 -9.662401 7.814091 -8.088607 -2.2506475 8.226238 -2.5124154 -1.3742542 -2.850025 10.496563 7.690302 10.525543 5.1843147 6.110994 0.035658404 -0.24162582 -8.073767 0.7441132 5.801169 3.4588451 3.995532	Dolichyl phosphate(2-) is dianion of dolichyl phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a dolichyl phosphate.
73205	-1.0863367 3.5147069 -3.6272612 -3.5332134 -1.2312891 -8.280843 -4.5118675 1.9024789 -0.62262636 3.1877708 8.31049 -8.036355 2.4072099 12.267371 7.789058 -0.20090593 7.484609 0.10960135 -13.473105 2.9596348 -1.9420209 -8.993702 -0.97385085 -6.8841686 0.94320935 -0.64526176 1.7039284 12.315647 -2.8626394 -1.6489359 -0.15948503 -1.8467143 5.1239567 4.561836 2.5414014 3.3995574 1.2013514 2.38123 -0.18248104 -4.512261 -0.37719822 1.4534688 0.62276524 -8.606622 1.3246837 -3.4721792 7.9964314 -4.354704 2.539691 8.883591 6.620805 -1.5972232 5.256795 5.749284 -0.2218157 3.8405485 -8.691695 -3.6071143 -3.1903362 -3.266997 -1.4860189 -3.1596258 -2.5774474 4.049096 -2.0591033 -2.327373 3.1064315 2.7801082 -0.64835083 4.895279 5.366682 0.15805219 -2.164866 0.30990213 -1.2947707 -4.8205686 -8.96184 10.840211 9.681547 4.848876 0.25552526 -4.159722 -1.4242622 0.2920101 1.717015 -1.9067104 -1.1921229 -5.8551583 10.5974 -3.8523352 -1.1465746 -5.0932455 0.20394266 0.29988226 1.002929 2.5536232 2.96195 1.5689183 -4.778374 -1.1402822 2.0985782 -10.254482 -10.57941 -2.7193642 5.889071 2.802519 -2.0252845 -3.8961742 3.1016202 -1.9309635 -4.612698 -1.9182738 -3.473924 -1.3966838 7.0205007 -6.230076 0.47136647 -2.1817446 3.7601776 10.171261 5.7369823 0.7305367 -2.3498292 -1.7167263 8.97579 -9.607673 6.9604015 6.197988 -5.2361226 4.7177377 3.0598207 1.1031897 -10.962107 0.54853487 13.721199 6.1324363 -1.2656293 -1.4832478 7.904393 11.316936 -5.420104 -2.4237864 -2.3852658 7.0833697 9.20798 -11.033834 -2.9182117 -0.23254457 -10.259202 2.0233579 6.365538 -2.816542 -18.078913 4.578587 -1.8295717 1.5321476 8.198844 3.0279384 0.66886306 -9.4828825 -6.181594 1.8400434 -1.1979151 -5.829519 6.7751617 -3.3060937 10.5590515 6.208974 -3.8443518 -6.5262017 -1.5718985 5.0485015 6.701714 -1.8698444 -0.7520013 -1.8865434 5.1090517 4.2580905 -3.539115 4.745879 3.3340194 -2.0395088 -12.003127 -4.732539 5.42036 -2.6850812 -5.9938755 2.258388 0.07202859 2.3428407 3.3340836 1.6954798 2.5955474 0.9880141 -6.7639475 0.15237197 6.7204447 -3.1579282 -1.0742201 -0.026408024 3.6156805 -8.9869375 4.011935 4.7066765 -0.88111603 -0.86876607 -1.0942731 -4.2547274 4.8277173 1.3252037 -2.041009 6.605159 -0.065235265 -5.0250425 4.3342466 1.0070789 1.0939358 2.854343 -0.0044723097 -3.5865278 3.3695078 -5.9525037 -5.965082 0.82887566 -7.0667124 -1.5748835 4.1742277 -2.4562397 1.0727285 -4.030248 5.5030255 7.385283 3.474473 -2.6108248 -3.4246397 -0.011187017 -2.956441 -0.20951732 -0.7110289 -6.506589 0.18777138 -5.9086533 -6.4003024 -0.9290993 1.7458668 -0.7867881 2.1518266 0.05552212 -1.7851158 1.4931197 2.4442577 8.118307 1.8818245 2.1698754 -3.3212514 -2.0169616 4.072955 -7.4782095 0.12607242 -4.9963403 -1.5543033 -8.418717 -6.441281 3.0514882 -9.305697 2.2808099 1.8251346 2.3343644 1.886223 4.477654 2.9269612 -3.727377 0.6106468 12.727586 7.8648386 -1.5409049 4.4666715 6.015922 2.7271957 -0.7422923 -13.902962 -3.5813713 -7.0230875 6.0836573 7.8955374 -7.804107 1.3409319 -0.3573455 11.542298 3.5165281 1.63864 0.8709042 8.790781 -0.07356449 0.9846611 -7.4856467 4.4935856 -3.434487 2.8476863 5.035869	Sigmoidin B is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has a role as a metabolite, an anti-inflammatory agent, an antibacterial agent and a radical scavenger. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
22298937	6.307957 6.235455 -3.2143524 -4.8324413 -6.9153047 -4.684009 -5.9170704 -0.59759486 -0.8115849 10.077793 10.128038 -9.481084 -0.5718239 14.2142105 3.486898 -1.1245413 12.209229 -3.068965 -10.466006 3.4147694 -5.906804 -9.920787 -9.21962 -2.2121353 -10.626647 1.9119105 1.1548668 20.509237 -0.9681154 -7.01655 1.4813397 2.3820865 -2.1799417 6.589953 14.937154 2.302507 -1.3820131 4.0305676 -4.7375574 0.20548224 -3.8953228 0.20310435 12.255388 -4.3282967 -4.2572517 -2.1001074 3.752901 -1.2578857 -2.1388185 6.044625 7.4711637 -4.912179 6.120217 1.8123039 3.1236691 7.502298 -0.38128772 6.1161885 -1.2008743 -2.4839592 7.0010195 -9.135264 -2.7329435 13.19685 -4.9744534 0.16600294 3.99613 3.4152396 4.30715 -5.3200293 -3.8400145 3.0938187 -8.944858 -1.6590393 4.2741823 -4.5350227 -2.8702593 13.028587 5.726193 3.7575128 -4.959644 -1.6460541 -2.0944793 9.796307 4.4054303 -7.134395 4.133069 -6.917713 15.193405 -5.4644084 3.9947004 -2.4222343 -1.8601563 1.4559513 -2.3089283 6.044147 -0.11095038 3.2410896 -4.3449507 -2.5012703 2.726377 -11.074334 -9.291347 0.22529206 4.087762 6.0403395 -8.537412 -7.7543983 -3.3598027 8.717333 -10.077537 4.2156177 0.4425254 -1.7674948 5.509892 -6.9719944 -2.38268 0.24800026 7.697733 12.158133 4.998183 4.7559996 -0.5392698 -1.0721092 8.199486 -15.056529 12.068753 6.532701 -5.576341 9.144815 5.081869 1.1726093 -12.564026 2.6518016 9.88688 2.6656415 4.147102 4.7267604 13.923338 9.567002 -9.052371 0.4571371 0.3167674 7.4636045 0.69063556 -10.400136 -7.8227963 5.6845226 -7.1319513 -1.0671355 -7.2130203 -3.625069 -10.875087 5.4799786 7.3631086 -4.147911 5.2085004 6.300309 10.175325 -5.0392036 -8.063841 4.3405666 -5.9288955 -7.1920953 -11.972871 -0.88716066 7.360743 3.3889167 -5.336171 -2.9750433 0.0784498 8.557305 -0.07580232 2.7945056 -5.454995 -4.708277 0.21145457 10.261 -4.3605747 -0.3959515 -2.7024367 6.120453 -8.56966 -0.5174372 6.7174153 1.3096522 -4.6199975 1.1982744 2.8619792 3.7388904 7.7801294 9.071299 7.431801 -8.510183 3.7175026 2.0139961 9.773773 -0.20436826 3.255913 5.3771095 3.9865203 2.160043 7.3864193 9.117247 4.2475033 5.330684 5.721233 -1.9595106 3.1061227 5.8327565 -1.2804054 -0.6800202 -5.8523192 -8.979975 3.3504035 1.3845326 2.9024289 -4.061309 1.38542 1.940818 5.4387107 -3.7265513 -6.12817 1.1561738 -0.758768 -6.2775097 -3.8931751 1.3363938 -0.94535804 7.54098 -0.56578934 -0.92894566 4.2047486 -3.5912037 4.671173 2.4522173 4.1350293 -1.5865107 -2.076549 -11.534448 -7.994584 -0.0028176606 -4.6913877 1.6511676 -7.332232 1.310882 -1.4941977 6.285106 -4.6647224 -2.8763814 2.685227 1.4773033 -1.1886365 3.146476 0.107681826 7.303016 6.423117 -4.007074 1.5013661 1.649888 -8.536087 -0.025203615 -6.6017118 0.7805298 -5.963873 -1.6555779 3.8859859 0.26355985 7.100699 -1.287317 -2.137324 -4.3533254 -4.1020904 10.732542 7.173516 -0.27237242 -1.3267174 1.6776223 -0.64155334 -7.8481417 -15.352072 -0.21193779 -1.7020086 0.6733726 2.2695007 -7.624034 -12.549544 -1.4357402 12.79405 6.6579704 5.639858 -0.22182867 14.218744 2.0303025 -5.586159 -14.339041 1.2035658 -2.1617157 1.6843184 6.6912236	4beta-methylzymosterol-4-carbaldehyde is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has a role as a human metabolite. It is a 3beta-sterol and a steroid aldehyde. It derives from a zymosterol. It derives from a hydride of a lanostane.
5957728	1.1403174 3.6754751 0.5590174 -2.7983248 -0.6327727 -5.04977 -4.1730323 1.782676 -3.8886385 2.5267153 5.7825265 -2.350986 1.9152572 1.4395874 1.772013 -2.3936892 1.0582111 0.45239943 -3.7218652 2.73157 -2.856861 -1.3321509 -0.46759862 -4.256202 -1.2435831 -0.3296104 1.7538451 4.92195 -1.3763095 -3.4137683 -2.0436337 -1.9396207 0.63383305 1.0329442 2.0801098 2.113716 2.8928504 1.3490622 0.53467715 1.7616496 -1.6743475 0.7666172 1.5746787 -1.7064068 -1.1356833 -0.06179917 2.803793 -1.9745466 -1.5414573 -0.5309435 4.777005 0.5683863 0.3443941 1.3714684 -1.3322262 -0.75509685 -1.515223 -1.4276599 -1.6669819 0.2140783 0.3630767 1.0493352 -0.5568415 1.0930773 -0.2549889 2.2169337 -0.61776423 -0.27467632 0.9656459 -1.4842876 1.2064528 1.834415 -2.803626 -0.3634522 -2.1187253 -1.5611461 -3.552227 3.0167985 1.9611161 3.744058 0.8276103 -2.1781702 0.09211776 0.29980025 -1.2901529 -1.1283873 -1.734389 -1.5061746 2.3535075 -0.29436085 -0.18342763 -2.7074018 0.66086876 1.1352092 -0.7345449 -0.3396049 -0.036680937 -0.9572941 -4.5114613 -0.029095236 0.021343678 -1.7085066 -1.7225381 -1.297731 -0.19482854 1.1920474 0.33276716 -3.4364507 1.7021583 0.09596191 -0.21279874 -2.3839967 -3.5388303 -2.433993 3.2863393 -1.4750298 1.3139554 2.0119514 0.74236465 2.7906888 2.0750568 -1.848757 -0.5706991 -1.241518 4.0754957 -4.1783667 1.944701 3.1197853 0.058039486 -0.074201934 1.9408202 -0.97169757 -4.299704 0.6491708 1.9172163 2.0182495 -0.81868154 -4.3064384 1.1160967 2.5627508 0.33461764 1.266432 0.1963702 2.2117143 4.965088 -4.738132 -0.9641734 1.2665534 -1.2384467 0.21663988 3.2230291 -2.5734854 -5.065864 0.51038295 0.26663974 -0.19369999 -0.09745169 -0.43897367 1.86263 -3.7342558 -1.8732824 0.7843777 -0.12695606 -1.7749287 3.1996598 -1.2573847 3.9936607 3.0649393 -2.0493195 -1.2005745 -0.572466 1.1864127 2.221864 0.8350423 1.2248529 -1.6326287 2.6112237 -0.2753348 -2.3454483 -0.9984405 4.619327 -0.7410196 -4.0084867 -0.7857525 0.8836667 -0.18162163 -4.7714915 1.0019581 -1.912013 0.1566039 4.212701 0.45154387 0.59173894 -0.90793514 -2.1520808 0.4198268 4.389406 -0.023850262 0.39289686 0.02553761 -0.19425578 -3.3399172 1.0799633 2.0815215 -0.019335562 -0.74782324 1.6982597 -1.9070575 3.7728379 0.7887113 -1.0184853 3.2031064 1.8830659 -0.29466033 3.4624965 -0.6604444 -1.6863489 -1.1942338 -0.039000303 -1.1267267 1.6075836 -1.4985535 -4.423565 -0.6215789 -3.5302038 1.3487549 2.343588 -0.15132126 -0.12453708 -0.6651019 1.0872684 4.9033 0.9635452 -0.95886606 -1.2708142 -1.712304 -1.4842516 -1.5696985 -0.9275533 -1.1620977 0.0069714375 -1.844181 -1.4686658 -0.5520766 0.15281239 -0.4059363 -0.02382946 0.83279216 -2.7094486 1.6941289 1.3267947 3.4857504 0.7491401 -0.68280905 -1.6656054 -0.44192818 3.1188622 -1.7964149 -0.044006035 -3.74898 -0.02070193 -2.2400522 -3.3039007 -0.02256 -3.266693 0.49710298 0.23301318 0.48532116 1.0060136 1.0731776 0.28803504 -1.2751672 2.236656 4.554821 2.3151672 -0.70255494 2.2597415 3.1033752 -0.46230525 -0.6219477 -4.2232714 -1.38958 -2.6060216 2.616253 1.0619605 -0.3426256 3.081869 -0.8647663 1.4870601 1.0252159 1.7597171 1.4941711 1.5724686 -0.7259143 0.7215827 -1.8438419 0.31686404 0.518966 1.4714861 2.6343546	Cinnamate is a member of the class of cinnamates that results from the deprotonation of the carboxy group of cinnamic acid. It is a member of cinnamates and a phenylpropanoid. It is a conjugate base of a cinnamic acid.
86289446	-2.0800943 4.5618105 -4.780878 -4.597462 -2.8035204 -8.445278 -4.8315 4.296811 1.6142702 -0.045623206 7.572063 -11.067594 0.8901054 12.923092 6.598846 -1.8010585 7.1985283 1.0485033 -13.383041 3.9067156 -3.512498 -9.491471 2.2887976 -7.23471 1.983004 -0.9135192 -0.5178803 9.3098135 -4.3534455 -5.719557 -2.1930082 -1.1878186 5.3756375 5.9980574 1.1183771 8.0244665 -1.2536443 2.5230842 1.9665731 -0.15179995 -1.0101134 -0.018930495 -1.5141507 -11.339781 3.5176704 -0.06589362 9.941535 -4.5753493 1.4566293 6.359157 7.661898 -1.3782817 3.0154321 8.343491 -1.4523742 2.1409647 -8.203818 -6.746212 -2.6589322 -1.1963046 -3.3287873 -2.0460382 -4.1314173 -0.8570987 -4.0203853 0.2403352 3.4558487 7.197277 -4.2509866 6.998834 6.8071775 -0.7390913 -1.9631456 -3.108496 -4.5955696 -6.9633293 -8.610811 11.306975 13.934472 12.496211 1.0879009 -6.9297743 -0.4238407 1.4558536 1.3109771 -1.0483618 -2.0911653 -2.6766334 9.878088 -4.999564 -2.8957348 -4.972719 -2.205682 -0.5974303 0.474258 3.9135408 4.0403333 0.34404382 -6.8737698 2.1484225 -0.742912 -11.524251 -10.5215435 -2.6506546 6.012629 -1.6050917 -0.6163936 -3.962576 2.0019157 -2.3073418 -4.554106 -1.9733528 -2.2592423 -1.5963728 8.974957 -3.6967785 1.710533 -2.8265097 4.389905 10.124208 7.2174253 -1.5779225 -7.031641 -4.066449 9.750138 -6.5712066 7.977167 6.1245384 -4.088242 1.8895178 4.7587795 1.4146365 -11.788145 -1.1520716 14.343435 8.368872 -0.9752936 -5.4174953 7.3182144 12.549335 -5.2372007 -3.5239727 -7.6238337 5.3836784 10.674869 -8.2186985 -4.6816473 1.1516477 -6.983474 0.8850311 10.393268 -3.976255 -20.295273 2.9926836 -2.2865932 0.85100985 9.450385 1.44163 -3.46433 -8.905123 -2.887218 1.2046404 -2.770538 -2.4926069 10.282081 -6.9295063 11.17667 5.038251 -3.6278594 -6.027624 -1.4598367 0.90021944 7.9891577 -4.5182495 0.36176693 -2.1177518 6.188026 2.459785 -1.2182148 5.0122194 5.755384 -3.521843 -10.875876 -5.368575 1.2926363 -3.7795358 -9.412712 7.5786285 -0.098305315 1.3757964 5.1052094 1.8511711 1.6890182 1.5130523 -10.60338 -3.7330058 5.027504 -5.3476524 -2.30395 -2.714997 0.4557145 -10.718059 1.849879 4.549225 -2.6487725 1.885254 0.5871652 -5.3697243 7.219998 2.6957347 -1.2618356 11.502343 1.037363 1.3266152 6.7923555 -1.3229365 0.067916214 5.603235 0.9129456 -2.4382904 1.158796 -8.452668 -7.2172813 -0.7404895 -7.611334 -1.9157428 9.814109 -5.609358 3.4484015 -9.527682 5.652466 12.578989 4.160412 -4.1079025 -3.1824133 -1.6321795 -3.1642017 0.06508439 4.3567896 -3.1965914 0.12375453 -9.036539 -8.6950445 0.5708709 1.8968159 -5.324887 6.3475633 1.5127906 -2.680258 -0.35264477 3.9079943 6.516412 4.722977 -0.3326469 -4.5113373 -2.1284006 5.393565 -5.525738 3.8760285 -9.476359 1.6897514 -9.784027 -6.198036 5.4168367 -8.568201 2.107505 2.1301794 1.5200711 0.18732911 4.017976 4.485377 -1.2565244 2.8273416 16.060638 11.253418 -1.9306171 6.3374243 5.474616 1.9179051 -3.2540002 -12.434375 -8.095289 -5.703387 8.192309 8.404925 -8.386822 2.9540617 0.40195447 8.794424 1.7636582 1.3269593 1.1978697 7.8301024 -3.7102077 3.0511227 -7.3293023 5.2861056 -0.404145 3.6714165 7.2239304	Tetracenomycin D3(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 8-hydroxy groups of tetracenomycin D3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin D3(1-).
56927754	-3.514217 5.387423 -2.1413734 -0.21740058 -5.7829456 -13.046345 0.79995775 -2.1365452 9.468242 7.2814646 2.6455214 -4.6975303 -9.420842 15.376406 4.5670176 1.7473756 11.789682 -5.296307 -26.60893 9.216146 -7.601736 -20.715446 -9.8066 0.11851022 -9.389254 3.5172856 -0.960597 11.554893 2.6698194 -9.093286 4.9976506 -4.0965753 -0.9237503 10.240747 20.238941 -1.4512199 -5.724868 9.750423 -6.288121 -2.3769233 -10.920196 8.4095745 2.6021395 -5.953358 -2.2699537 -6.2808795 -0.16988283 3.9908779 2.1812165 18.114151 8.505489 -7.033575 11.06862 -1.0340129 11.498655 5.5429487 -7.0819635 10.010063 -6.0586987 0.8190403 5.1399193 -3.811415 -1.2637783 14.69959 -6.071943 -3.249408 7.3421855 10.948734 2.1275554 -8.656857 -6.2040176 2.5806053 -15.244952 2.4277496 4.583517 -6.7968473 -14.303438 14.237219 3.0034478 6.896109 -10.090142 -2.271232 -0.22056152 7.2143965 4.363205 -5.8395166 8.567713 -6.1623845 12.837573 -6.689622 -1.6659908 2.6057053 -2.0612571 1.3969905 -6.2737913 3.8012772 5.3803263 7.0345635 4.4950414 -6.9577537 8.439561 -9.167782 -12.43389 1.8434896 12.533275 6.8453355 -2.390578 -6.4437056 -4.3540936 7.7332006 -10.448413 3.4262278 2.4468365 -5.4031286 15.6553755 -10.822441 0.28499386 4.182351 10.985221 6.8246856 5.2562 4.5470953 -8.965137 -2.8088655 10.286909 -21.551922 19.187904 5.201834 -11.68401 11.4593935 3.1652892 3.2450736 -17.252022 14.170347 23.516108 5.441573 7.8724313 0.24050526 13.683496 17.72142 -6.066974 -1.0139799 -3.8982818 2.3014183 12.408144 -3.5628438 -8.845007 13.891316 -14.223094 -0.97982836 3.0078638 3.6866248 -16.942503 5.023064 -0.94189006 -1.9218602 18.469727 5.5893936 14.377841 -11.214888 -15.011677 3.0918427 -8.276739 -0.23485121 1.3420221 -1.3008102 24.748196 11.687194 -15.540098 -4.342295 8.699547 16.173592 4.6644144 2.371754 -7.642948 -3.810747 6.2188625 12.454899 -1.4112586 2.2306635 -11.027242 2.0807652 -12.128543 -0.3215646 1.3182391 -8.620669 -2.0933645 -0.4048584 3.5761752 -1.1696802 5.7579103 7.603009 3.2993522 3.532146 6.385781 1.5729187 4.336237 -0.45538938 1.2362064 6.107477 4.0824676 -0.90376025 5.5973654 15.691931 4.8976445 3.093716 -0.36331955 -0.9983933 1.0389742 6.2788796 4.0222964 -2.5868847 -3.5140195 -6.673832 -2.4792192 7.8927073 3.12805 0.9966881 -1.7773377 -4.1759605 -1.0558501 -7.4426327 -0.5336138 6.3087044 -5.1898923 -10.8757515 -9.891933 1.8847421 3.638802 0.966097 3.4713402 1.6588945 4.478839 0.250164 -3.7000759 0.2555321 7.435767 -1.8688675 -10.777277 -9.810405 -6.501869 -2.4915764 -5.2588673 1.6176915 4.825943 -0.12722708 2.5933118 -2.0934997 -1.7683281 -10.588415 8.13364 2.1171536 -7.322635 10.076128 5.1777644 8.019985 4.946197 -11.817976 -3.5844834 5.0506234 -12.002953 -1.8184264 -6.5968513 -2.288013 -3.69625 -0.9524218 5.804584 -0.023548543 10.423733 0.44722715 2.9258342 -6.8018622 0.15032873 0.9615954 10.505677 5.255536 -0.84564996 -3.0948012 3.0289702 1.1279211 -9.22433 -5.222455 0.09873706 8.18921 4.7906475 -10.50723 -9.549798 -4.907052 14.334901 5.345108 -0.22566967 -10.504268 19.97077 -1.2130595 -2.9017246 -17.732021 -0.031091318 -6.7724543 2.0762963 7.9630504	3-O-(alpha-L-olivosyl)erythronolide B is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
49859712	10.355295 22.620398 7.79045 -12.123297 6.898568 -25.517988 -7.2764716 18.415537 -0.2793536 17.119827 22.70501 -17.731863 0.74816877 6.3646393 5.4655313 -13.636015 6.165699 4.377855 -36.515224 10.960732 -22.526907 -18.781609 -17.378248 -24.060204 -18.866674 12.865207 4.7638044 23.804548 -12.1085205 -18.58521 -0.78344357 -6.302629 0.71212757 18.501139 25.710339 12.558435 1.5712781 27.256683 -1.4624933 9.831937 -13.12191 -8.499978 -4.465605 -9.305218 -23.497566 2.6918845 6.9755716 1.4215097 -5.381594 10.484633 27.37834 2.370252 18.71899 14.510312 20.522648 -11.187862 2.8836 -2.6958313 -8.367512 -14.37658 5.2883396 -19.096571 8.055918 21.86394 1.8170903 -0.20211112 7.468505 0.3409946 8.366883 -3.22269 1.8417541 4.973512 -21.846067 10.001788 -3.103578 3.9961298 -18.830946 12.241422 8.287117 6.4276423 -12.247764 -10.81294 0.004308641 13.815116 3.6831174 -2.3482468 13.268544 9.351665 23.605654 -14.038803 -2.0135026 3.7677429 12.099066 0.71090984 -8.359462 -0.7580496 15.126134 -1.2504662 9.058867 8.496248 12.891533 11.211913 -13.972583 -1.5692744 -9.665471 1.6745971 1.9785085 -1.4037395 11.78545 27.219515 -21.546179 -1.0451849 -18.873934 -4.790237 14.840414 1.0520854 -6.255278 3.8006744 18.712069 19.735693 29.145422 -1.2644727 -24.980928 -0.28543732 16.370094 -35.825195 32.921654 24.31772 -2.8844128 26.687048 20.920898 -6.801835 -19.251444 19.877922 28.970263 -1.1038576 11.53734 0.7937254 34.369072 15.972382 -4.4846287 -5.2671375 5.50377 19.492918 33.012287 -33.11337 -7.699621 33.48246 -28.051908 2.5326772 15.039992 0.6500322 -28.035492 3.3275301 -8.605403 6.827816 19.065788 26.879498 32.657967 -11.471355 -20.81118 6.1103406 -22.647505 -15.452464 16.03866 -10.497859 27.77049 19.273941 -20.9579 4.4560227 8.978121 17.749233 9.452267 -5.390497 0.39310792 -6.2727776 31.99591 11.905564 -6.7552037 -12.961976 2.2383654 1.5028024 -9.623181 -2.8197565 16.941282 3.3380868 -4.9943485 -3.4801602 7.32079 6.0427823 14.859534 21.881353 0.5932921 -3.806174 -6.8284965 7.076202 4.6985054 1.111529 1.6116627 0.25142133 -12.064036 -10.343486 13.113563 17.949574 4.6193027 -1.6551464 3.2525148 -4.5070896 14.007236 11.947218 -1.6835577 3.6760285 5.1113253 -4.465946 0.7862807 7.8037753 -6.5141644 3.7426379 18.71019 -3.4916258 -5.370169 -1.8130661 -13.20976 10.026767 -29.56761 -7.470108 -8.628714 -1.5945808 -3.4465096 3.0854058 0.017205253 13.953021 -8.020938 -10.271549 2.9863799 2.1033494 26.547165 -5.947411 -5.834542 -6.0265403 5.8512225 -2.2841327 0.89953935 -8.92686 13.439074 2.833081 3.9122884 -6.865121 -6.413897 7.664095 19.05538 6.95092 5.102035 1.5235907 -0.0934165 4.684509 10.9475765 -23.100777 -11.20896 -8.60815 1.5562136 -11.832143 -4.5930376 -6.6945987 10.337613 -3.2610338 7.83927 -0.9774222 16.117584 -8.222984 -4.630009 3.6197753 14.576593 1.3070226 20.314146 14.44375 -2.5014095 -13.977402 6.94705 -0.6039691 -2.3251483 -5.1184635 -12.081335 -0.39348295 19.579535 -3.1237795 0.8160308 -10.138446 12.759509 1.2143447 21.433336 2.8000882 18.054846 -6.1386037 7.7416205 -18.962051 0.79072315 9.547946 7.4650674 10.164564	(11Z,14Z)-icosadienoyl-CoA(4-) is a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z)-icosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z)-icosadienoyl-CoA.
25837691	-1.2736733 1.4938385 -0.020508058 -2.9542863 1.8705435 -4.675814 -3.1103082 1.136235 -4.5496087 1.8892777 4.297282 -4.045048 1.2911696 5.5711026 1.6296028 -2.419379 -2.0232313 -0.34436125 -6.9651423 1.9394226 -3.8573647 -3.0437763 -1.8347636 -2.962466 -1.386533 1.6347152 -1.1436801 4.5693383 -0.66640323 -5.2355084 -1.7951796 -3.6485336 0.5998249 0.23489678 0.47984403 3.3574598 0.8505528 4.085942 0.9972056 3.7638793 -3.1422298 -0.6798421 0.143359 -1.0168335 -4.5792584 -0.35730502 4.633112 -2.1553504 -0.490333 0.636339 4.9536223 -0.6648612 3.298992 0.3963233 1.9056826 -1.9319555 0.7175395 -2.3263292 -3.5983436 -0.8784468 -0.7011054 -1.2792827 1.6340777 1.8171333 -1.3334982 3.511416 -0.30041724 -1.2881876 0.1274516 -1.1793991 -0.8037436 3.412752 -2.8337193 0.7856002 -0.79158366 0.71196127 -3.229093 0.53540397 0.52737784 4.562833 0.49936298 -0.7755771 0.096292034 1.212944 -0.7860855 -1.5379028 2.7217455 -0.32584327 2.8319938 1.3039904 -2.4041002 -2.5117192 0.8005536 -0.6992064 -1.0052365 2.3526251 0.4767939 1.3087534 -3.909316 -0.11344061 -0.29815614 -0.9518842 -1.3039623 -2.0468488 -2.0768967 0.1465446 0.28602067 -4.1803856 2.4430916 2.5278444 -2.4219925 -4.2137055 -5.1428313 -1.6376885 4.1231003 1.2623585 3.918586 1.8280482 1.2643157 2.286171 2.5371885 -1.4988292 -2.7008271 0.92840344 2.9843545 -8.082051 4.285589 7.1738143 1.1498617 0.50430495 4.807772 -0.9418745 -4.4527745 0.65137833 2.2511241 3.427975 -0.68602955 -3.3812919 3.9874332 0.39313427 -2.099955 1.4799683 1.417504 3.1947594 7.548594 -4.9272466 1.3650215 1.0876437 -3.856411 1.2105209 4.573155 -3.3650067 -10.403332 0.6741661 -1.4879882 0.8295914 1.2441664 0.69416195 3.5444856 -2.9396412 -1.7117031 3.5590322 -1.7549585 -4.85204 3.4439375 -3.6014302 4.344014 4.1876907 -0.32639816 0.5617208 1.007453 2.7311537 2.7041838 2.1823382 2.5941556 -2.367241 6.653289 0.5278697 -5.1872754 -4.7858233 6.386867 0.61255944 -3.5419421 -3.3226564 4.2962227 0.24038523 -7.4406705 3.1775885 -1.403795 1.8917572 8.004803 2.9703104 -0.39852214 -4.0597844 -2.7507417 -1.2767454 0.2602657 2.4712167 0.3976596 -1.1167821 -1.0302815 -4.4174356 0.8268796 0.12752737 1.1390285 0.7142581 1.745089 -1.1331983 4.930787 2.3797321 -1.319799 3.2086718 0.18628494 0.93761843 1.8867121 1.5630195 -3.0355341 3.0620184 1.3548706 -1.789468 1.3803921 -2.461234 -3.8310523 -1.6423478 -5.524815 -0.9156233 2.263822 -1.5148065 -0.45576423 -0.7228835 2.5835917 5.2960563 -0.52263093 -2.556858 1.8352784 0.15692024 0.16109122 -0.8938565 -0.22680323 0.5576811 -0.19115165 -0.78319687 -0.4680336 -0.63295275 0.30496854 -2.2828019 0.16772363 1.2175629 -2.8251524 1.1346291 0.40638947 6.32044 1.8397746 0.89825857 -2.554866 0.12706363 3.1669426 -2.018805 -0.050640695 -4.0344853 1.1008217 -2.306725 -2.966705 -0.36847723 -1.0646042 1.1622844 -0.0029491782 -0.7410885 2.339192 2.002254 -1.0162911 -0.5789311 3.2681472 6.4419575 6.49642 -3.1971056 2.8472533 3.0047812 -1.5927255 -3.1120462 -3.6848347 -4.4383597 -4.075001 4.162999 3.152244 -0.35485792 4.5181675 -0.6841504 2.030574 -1.0760199 5.8738623 3.2485938 3.5494683 -3.71368 0.91577375 -4.0019293 -1.9951328 3.0970786 1.9165125 2.3708732	L-phenylalanine betaine is an L-phenylalanine derivative obtained by trimethylation of the amino function of L-phenylalanine. It is a phenylalanine betaine and a L-phenylalanine derivative. It is an enantiomer of a D-phenylalanine betaine.
439255	-1.5717297 4.909785 2.049128 -3.0869563 -2.4220831 -5.707484 -2.3946004 0.9928853 -0.6146295 0.9741821 2.7890587 -4.5117407 -2.5690672 1.788074 -0.24432877 0.46056446 -0.48046368 -1.6270679 -7.520165 2.8769298 -4.1099796 -3.8665142 -1.790907 -3.4310865 -1.4057682 1.9320477 1.2315586 1.8343911 -0.8903327 -4.5063243 1.4387705 -3.2494032 -1.7702196 2.6232297 4.0515013 2.852738 -1.9781886 3.7173326 -2.3640902 1.1172752 -2.5293376 -1.1962968 -1.0658582 -1.5356771 -2.14065 1.0356607 -0.19588673 3.5340357 -1.3668804 5.577307 2.8537617 0.80524313 2.0119808 1.1239251 2.087179 0.06472026 2.4691489 2.8402066 -1.5596776 -2.1997786 0.0596703 -4.1033816 3.9859586 3.77144 -1.1906317 -0.4831239 2.9381757 0.30307636 -2.0277195 0.5375717 0.42746243 3.4312036 -1.8461219 0.43147448 -2.4934263 -0.21046577 -2.1174507 2.2042904 0.61660254 1.226462 -2.7242186 -2.3170028 0.26354843 1.4783704 2.326759 -2.797964 3.445842 2.7735002 5.504972 0.14961717 -0.22371352 -3.0117016 -0.41132224 0.5111396 2.2693212 3.4325671 -0.24374698 1.9598721 -1.9044188 0.3337167 2.851576 0.3127798 -3.151662 -3.218239 0.7370002 -2.4392567 -2.7806678 4.986602 0.20367321 0.095705874 -1.5398114 -2.5904303 -2.1934316 -1.6519549 3.058804 -2.1085544 -3.1304479 2.0952954 1.9152794 2.911494 1.7961977 2.7241483 -4.929084 0.23811312 0.59690726 -1.4777745 2.892984 5.058101 -2.468914 1.1314927 1.6519555 2.5079618 -2.889688 2.2791853 4.9314547 -1.01888 -1.186588 -0.25009793 7.315176 0.2793991 -3.206376 -0.47475106 0.90252435 2.6083152 5.714961 -5.0122194 -0.80130243 3.0653663 -1.8327135 1.4323105 1.1287462 0.34464413 -5.655789 1.6708583 0.9410859 1.0842307 3.567933 3.5893488 5.1170745 -1.5456216 -2.996729 -0.46196318 -1.4052124 -2.2546146 1.5324417 0.78564095 6.140157 -0.9660573 -0.53950584 3.5074766 0.6797161 4.2787843 1.8299706 -2.2462285 -2.678124 1.193163 6.0645704 5.735002 -2.6214464 -4.3880897 -2.4320982 -1.467134 -4.2400746 2.2865431 1.9852728 -0.48155445 1.5581132 0.008160025 2.8167548 1.9643497 2.193301 3.337192 -0.121218696 -0.5597675 1.3169899 2.0655565 1.5593367 1.5494897 -0.17149746 -0.88981074 0.6336943 1.5476855 2.570231 1.7862388 3.1152675 -0.8227699 -2.0382917 -0.3857385 0.75567466 0.6565238 3.358035 -0.57068664 -0.4774213 0.8585205 -1.5510194 2.41634 -1.8490216 0.8458778 3.5037813 -2.5510468 -0.84723616 0.38238603 0.85479695 3.4177692 -3.6893165 -0.8669518 -2.0429451 2.476322 -2.3428483 2.5407727 0.81120026 1.166598 -0.91211325 0.42227647 2.0938153 -3.1138568 1.7214406 0.968522 -4.1108303 -2.0130892 -0.332178 -1.1339045 1.1931444 -1.5259489 5.6452856 1.5924392 -2.4859297 -1.1429845 -0.87976 2.0169997 3.277902 1.796166 0.09748402 2.7870548 1.2070892 -2.5169644 1.384306 -2.3997064 -1.6567597 1.9502281 0.92369026 -2.336089 0.6311583 -0.18883759 0.51809233 0.8570802 2.1321435 0.14266127 3.4601545 -2.8071463 1.8751355 -0.13280904 -3.7332075 -1.0550046 5.422341 5.5992665 -1.2194434 -3.1502886 1.043433 0.83110905 -0.6795042 1.0940888 0.78091514 0.6948086 5.850375 -1.2311273 -1.8500408 0.99063706 4.5483556 1.7244183 1.9890375 -1.2557707 5.5721426 -4.798223 -0.5425794 -5.2372956 -2.5827186 0.04804653 2.4464834 2.2674847	L-arabinitol is the L-enantiomer of arabinitol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-arabinitol.
5317287	-4.8471465 1.9450397 -1.9735807 -1.4827371 -0.5366405 -8.658161 -6.365157 -0.018351436 1.4484445 0.8010205 11.048346 -11.01992 -0.43773913 17.117641 9.283308 0.25699273 7.301465 -0.29812217 -15.513365 8.086938 -2.5500343 -6.1482534 2.1572745 -5.674152 0.61099964 -1.8359356 -1.9661705 11.538456 -2.5105896 -1.7380773 2.080213 -1.1482744 5.892193 5.2491484 2.177213 5.3700943 -0.49900952 2.5082119 2.4858794 -2.9393644 0.54126644 3.4087865 -3.598866 -9.74483 5.396328 -5.948378 9.178048 -7.2723413 4.487642 8.181348 6.945907 -2.0201168 3.9095914 5.763257 -0.9604847 3.4353564 -6.47627 -4.681008 -4.944836 -3.3330412 -4.5777435 -3.7761323 -3.9815078 4.2514973 -0.085006885 -3.5779574 2.0054603 2.5106177 -0.39891118 6.369135 3.7333724 -3.5946164 -0.8705796 2.3643823 -3.0792115 -4.79489 -9.408298 14.307371 9.772408 9.743846 -1.1860164 -6.69639 -0.9223534 -0.10193155 2.288777 -1.1509832 -3.4780943 -4.87525 13.442094 -4.4026995 -3.2185774 -7.039898 1.1287488 -0.33591592 4.371552 2.4881747 3.1938803 0.32704398 -2.6026921 -0.11495273 0.18505079 -10.334043 -9.004271 -3.5739007 5.094978 3.8335586 0.31477505 -7.620735 3.4575543 -0.9419651 -6.109911 -1.2456207 -5.0952806 -0.37741888 8.849773 -3.831437 0.7422159 -1.7495959 2.9526277 7.235435 6.3880944 1.0812461 -5.086918 -2.1796048 9.263106 -9.05545 7.3505564 4.882092 -8.724215 3.2627783 3.3327389 2.1799881 -10.241966 2.709202 12.306095 6.4681087 -1.649357 -3.4486918 4.4644723 10.114597 -5.1845837 -3.3883758 -4.3077855 5.714634 11.529584 -8.049096 -1.8441355 0.690363 -6.532034 1.0807185 9.225748 -2.87518 -17.298979 4.4704185 -4.8880057 5.3391113 7.7360654 1.1742458 1.6236577 -9.271441 -6.0633593 1.170964 -2.2702267 -3.7115047 13.212508 -5.009164 12.973714 7.9917264 -3.2581632 -4.6819863 2.573096 3.9064207 6.735228 -3.0989423 2.2164247 -0.7911935 5.3459473 2.7061334 -5.4910827 2.4832914 4.3277164 -2.2082179 -9.009933 -4.5959635 4.979939 -4.1480126 -7.108585 4.94479 0.757531 2.0071387 3.4397192 -1.9653716 2.20986 0.1341803 -6.729552 -0.20001101 3.5504608 -4.3625546 -1.0673292 -2.1549263 2.6740427 -7.4558096 3.5307395 4.2442875 0.11546902 -0.6798991 -2.4257812 -1.116442 4.9532127 2.9560525 -4.2091064 6.122149 -0.35447064 -1.1139085 4.409039 1.4168173 -1.0164319 7.185743 -1.0539259 -3.8209417 3.4947488 -9.083561 -5.724465 -0.46573412 -6.5940385 -2.8609712 10.11423 -3.2129521 2.2747161 -5.983328 5.023329 10.740578 0.9296411 -2.9034314 -4.167462 0.36417454 -2.9167745 0.42489985 -1.5861294 -3.2160351 0.38052812 -6.4735007 -4.7793574 -1.1428937 3.1373014 -1.3025159 4.7188296 -1.1582642 -2.5360765 1.738268 -1.2517285 5.449666 6.729365 0.21444932 -4.203119 -1.6812956 1.7465689 -7.824898 2.5999663 -6.271192 -1.7997042 -7.319945 -5.5786653 5.855851 -6.8395505 0.46676242 -1.9291823 1.5833414 0.35001877 6.05267 5.641754 -4.655805 0.36382836 11.57885 11.404033 -2.0376153 6.346131 5.837482 4.4537516 -1.7739637 -12.310432 -7.348298 -9.290586 7.976683 7.8577337 -6.412012 5.47721 0.1788336 8.162206 1.1614989 0.7950355 1.113511 9.885935 -3.4710953 3.213959 -5.0680313 0.6921653 -2.196291 3.234209 6.360558	Eupatin is a trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. It is a member of flavonols, a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
45259220	1.7853825 5.537211 0.4271017 -5.2934685 0.81443363 -3.4812083 -5.619408 3.0548108 -3.8227668 2.3330116 5.442087 -6.5895844 -0.44713446 5.1758785 1.4018064 -1.4875308 0.16804829 1.2495772 -8.82616 3.8787563 -7.592064 -2.824632 -4.0003295 -7.809314 -4.0082903 2.1348171 -0.44898424 10.2543545 -4.1794906 -3.6676395 2.0439022 -1.8843753 -1.1025151 3.4444969 4.1934094 2.7099354 0.7820882 5.6490664 -3.451813 0.33572307 -4.6840515 -0.4982775 0.5561736 -3.1855226 -2.7174985 -2.608042 5.6469254 -2.096295 -0.28904414 5.5915265 6.2182217 1.1130838 3.4329226 1.1347765 1.1743305 -1.1445613 0.6367803 -0.5667741 -3.2699423 -1.8222908 -0.6334052 -5.3537555 0.8744838 6.8201823 2.2274933 0.60955936 1.6068579 -2.8024802 1.8576703 2.340275 -0.92960364 2.7891686 -2.9791698 2.2578928 -1.8455886 -0.8991623 -3.2292604 6.9205093 4.4104137 6.1187325 -1.5251942 -0.99036324 1.2333387 1.0678377 0.37234676 -4.9066243 3.8023274 0.58116007 12.515437 -1.9623111 -1.4509841 -4.044669 0.024362408 -1.0095656 0.35519448 3.3813145 -0.10167658 -0.1819452 -1.8952305 2.1801481 2.2337778 -2.1267467 -5.8656783 -2.966896 1.1767819 1.2963364 -0.9259109 -2.5502033 -0.32097813 5.6488714 -3.5751626 -3.709263 -5.3815284 0.5492577 6.0088263 -2.6379874 0.8424328 0.76618165 1.8665683 5.199725 3.972201 0.6722695 -6.129308 0.1529914 5.305363 -10.313432 7.9890146 7.632238 -0.70641714 2.940257 8.003096 -1.7280939 -6.5383973 3.9081035 5.4751625 1.929618 -0.41621548 0.41323975 6.183971 1.2108183 -5.4534388 -0.25166443 -0.5534392 2.632288 7.4747066 -9.812378 -0.8865407 5.5655403 -6.4894066 3.1275449 4.1763577 -1.9176224 -8.504357 1.5211474 -1.3928232 1.209881 4.75746 5.2963905 5.3909984 -3.46967 -4.1247635 -0.124890074 -4.1567225 -5.527364 4.318471 -1.9221185 8.253129 3.4565177 -2.4400039 0.4477485 0.9877284 3.373665 3.2753801 -2.2563705 -0.88424164 -2.8259292 5.6775455 3.0156827 -7.49457 -5.7987123 3.7855525 1.6371721 -4.6571436 -1.2004126 4.6809435 1.3934816 -1.8841478 2.6573265 1.631711 3.713159 4.5546093 4.656895 -1.0462174 -1.7578484 -1.5109568 -1.1232704 0.26279375 1.9686717 1.2995449 1.4101058 -1.7038875 -4.3483553 2.7766128 4.1552916 1.4209894 -0.34487224 -1.8784424 -0.33870006 2.0712306 3.4418635 -1.9329127 0.40721467 0.8500843 -1.8382834 -0.025190592 2.774579 -2.8924892 1.3578548 1.9749494 -2.0509572 3.3385046 -4.5017395 -4.9462714 -0.23248464 -9.280693 -0.907079 1.4420147 -0.13555321 -1.3965174 1.7826111 0.9032857 5.4065614 1.140828 -3.546821 1.9236588 -0.31178987 4.0592604 1.5040817 -0.5752959 -0.46230662 0.961445 -2.2275252 0.99526167 -1.4292287 2.9959803 -0.84069645 0.9740112 0.3645798 -3.6040404 2.901635 2.1788514 5.005256 5.3164907 1.4835203 -3.9915447 -0.26609784 3.7011485 -7.017793 -0.706676 -2.2031274 0.59976906 -0.9832348 -2.485951 -0.9374088 -1.0088731 -0.28903326 -0.83269835 -0.9320517 3.6286073 1.3823532 1.0693614 -3.1428993 -1.4215715 2.6054509 11.388975 -0.53119075 0.69678295 -1.327672 0.76090354 -0.987394 -5.160955 -6.8284225 -5.8489738 3.4363544 7.8963747 -2.7987812 0.2654173 -1.4319494 6.3652763 1.0888693 2.8215487 1.2368077 9.360274 -5.917227 2.3199086 -7.627753 -1.8174144 0.014366135 1.3899572 4.838299	Betaxolol hydrochloride is the hydrochloride salt of betaxolol. It has a role as a beta-adrenergic antagonist and an antihypertensive agent. It contains a betaxolol.
5289011	-7.0896482 13.076809 6.509986 -1.6320771 0.8115572 -38.976494 5.1744795 -2.0436597 23.699087 8.8927 -1.0099245 -9.036642 -20.068361 13.795308 10.763039 -4.4540005 11.612627 -18.23769 -47.862637 22.15387 -12.226943 -31.61136 -21.951143 -8.885216 -17.584335 4.5777946 4.647888 12.636315 3.7719693 -12.680592 5.5011296 -3.9496198 5.2365603 17.629658 34.26125 0.005292326 -10.517979 20.431282 3.9947107 0.30307633 -21.386408 8.676672 -4.2095146 1.2945473 -5.840361 -1.383717 -2.3194957 13.650189 -1.3214986 42.412037 14.339072 -6.5472593 20.767372 2.262498 31.728521 1.0366763 -8.442951 20.672703 -7.7173266 -3.554782 9.048964 -14.070487 2.429781 11.143898 -13.005476 0.5293739 9.616285 8.971143 -1.0576 -15.320507 1.0408474 8.634433 -23.278889 8.807502 -0.30733198 -13.958754 -35.571014 21.889961 -0.4346493 5.8462896 -21.471788 -13.747869 -10.996147 6.7439337 11.792758 -5.6422644 17.15322 3.9170618 15.947912 -6.6352534 -3.8527596 0.13436368 -1.071778 7.7235394 -4.7865663 -8.849917 16.792885 5.9040394 1.8219621 -8.162695 20.102972 -3.3125112 -26.972929 -0.87122446 19.264744 8.487706 -3.7630663 1.380362 2.2944272 10.773535 -15.938949 12.637602 7.011397 -3.485247 28.856834 -19.598112 -7.224356 11.494823 20.324558 15.622374 17.841904 7.1836476 -21.012463 -7.6571383 13.864622 -39.383087 34.049747 15.697587 -25.832052 16.2667 -0.1959523 8.508098 -26.656176 34.529922 41.948883 8.7827015 9.279704 -7.540404 31.466734 28.208122 -16.24521 -1.1834005 6.221839 8.497395 42.49989 -14.676007 -15.317375 32.42055 -25.969479 3.5170836 16.324223 8.622195 -19.192423 8.993289 0.04692824 9.578183 36.75329 19.043812 39.251514 -9.852977 -37.022198 2.775352 -17.371948 -0.61799634 11.353122 -4.958936 54.789104 16.618786 -23.367289 -0.7701235 16.744827 23.699741 15.310174 -2.7631593 -6.8125033 0.3200732 25.084099 25.926157 -6.609083 -4.717173 -21.79142 4.27998 -19.78463 0.5583685 1.2144008 -8.108354 4.220757 -14.9153805 7.3094497 -1.5176535 13.058458 10.75064 5.806502 13.321816 2.930906 12.903473 3.781541 1.7365185 4.771178 4.8818736 1.7972305 -3.063874 11.004114 27.795135 9.950224 -1.2787508 -4.3437977 1.9324111 -0.80224204 15.271684 3.9274263 -5.886665 -14.795512 -7.9907527 -10.4921255 17.069149 -3.3547628 0.6345401 8.294452 -11.221235 -4.25407 -1.2979896 -1.393618 18.679255 -8.494644 -18.91237 -19.276884 6.765145 8.867845 10.13175 -0.20809914 5.182611 5.046238 2.512125 -5.0066867 2.9341087 20.34339 -2.152881 -28.028372 -12.8807535 -6.3618417 -1.6054692 -1.6134291 -5.3226953 16.575323 5.0346355 4.292923 -14.044852 -5.330455 -5.9780164 7.5209537 6.661438 -12.995844 12.950027 12.278054 16.624208 0.76254 -28.492033 -11.806013 8.865114 -14.867238 -11.600299 3.8003511 -3.157285 3.815145 -6.9542227 13.489683 11.587008 21.072374 -4.2228804 2.3501558 -0.88320136 2.8959808 2.2161665 29.538694 26.098248 -4.148797 -12.96728 14.463965 13.454207 -0.97984415 -5.475485 5.6877546 2.2980812 18.947147 -17.722189 -12.092909 -8.228245 24.62166 6.813463 9.975225 -12.941332 34.332527 -4.4404693 7.4477415 -30.586718 -5.5074506 -8.017154 15.939775 7.220969	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 3 of the glucosamine. Corresponds to a partial structure of blood group A type 2 oligosaccharide. It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
56836117	-1.6212778 3.4802265 1.3201073 0.7848157 0.59631425 -12.633806 0.3044307 -0.24584225 6.276656 2.7225277 1.187175 -3.8176985 -5.244316 4.9618826 4.1514425 -2.241779 1.9532819 -4.0238724 -13.275167 6.7643633 -4.6243076 -7.41986 -4.7559943 -3.2206178 -4.254154 0.0678875 0.47642043 3.592204 -1.4539696 -1.7488021 -0.1941656 -0.4063016 1.1898268 5.854555 7.587746 1.2960873 -3.2774556 5.317766 0.25965703 -0.99007165 -5.368826 1.7480222 0.60008967 2.2402215 -2.6146338 0.00066666305 1.3369135 1.9352959 -1.4307301 11.144721 3.106286 0.066679984 6.4754767 1.4888998 5.505495 2.0174255 -3.99297 4.9510517 -2.2989125 -2.1545737 3.0274315 -3.910338 0.04313698 2.7453694 -4.578036 0.05953884 2.0042071 2.4484015 -0.08397874 -3.1643472 1.465465 1.3119992 -2.5570264 1.6890438 -0.03499677 -4.3025618 -8.364059 7.2159157 1.1968358 2.8055952 -1.85342 -4.2274895 -2.2482836 1.804399 1.5992837 -1.0273293 2.3302004 1.9424224 4.3135843 -1.2782142 0.046068925 -0.8969931 -2.0992062 1.8489082 0.17235927 -2.3209422 6.4403667 0.38053933 -0.7339489 -0.5985916 1.4934521 0.50139815 -7.608673 0.72018576 5.1384354 1.8000264 -1.3539981 0.55012524 1.7444959 1.2133282 -6.707265 2.9602332 3.2488651 -2.1696134 6.4972396 -4.150757 -1.6035154 3.0792572 3.8211265 6.3206706 5.6430297 1.6149515 -6.86605 -4.302902 3.7217329 -8.028006 8.073111 2.6655238 -5.6686883 4.121914 0.36202973 1.2224615 -4.2389855 7.8916807 9.325141 1.8841647 4.9658227 -2.385411 6.832452 6.323589 -5.31328 0.14155145 2.1414723 0.9505542 12.282835 -2.346209 -5.245577 7.599869 -5.4384923 0.63782537 5.850764 -0.31056497 -2.2379403 -0.26345015 0.026619501 3.647162 8.921975 3.4538388 9.070458 -1.6071274 -7.6554313 1.0463731 -5.0528364 1.186876 2.1592443 -1.4343514 13.897857 2.264853 -5.8506007 -0.8524039 5.693688 6.078264 4.7336574 -1.1032184 -1.7645346 1.7353542 7.1533647 7.2273374 -1.1154747 -0.47787774 -5.3087044 3.7896652 -5.2842875 0.28574163 1.2114147 -0.43081135 2.282329 -3.5549965 2.3145208 -0.40308052 4.218285 3.8355937 2.5222926 4.2591705 0.30458733 2.2962022 2.9036062 0.95895046 0.14620194 0.21335419 -0.44907755 -3.1315017 4.734203 6.8868904 3.2434423 1.0205134 -1.326998 0.97528666 1.0569474 5.7065363 -0.117665306 -0.78884995 -4.5665913 -1.4211247 -1.7323651 3.6878257 -0.8398347 -0.80561554 1.203394 -4.0328364 -2.739741 -1.3873097 -1.6584076 5.306443 -1.3909695 -6.365791 -3.941555 2.8768034 3.351329 2.2501004 0.833571 3.4065826 1.8381003 2.5474238 -1.7502449 -0.07343562 6.575572 0.1079257 -8.054852 -3.0722358 -2.154196 -1.6882449 -1.0554236 0.32896394 3.1431541 1.6385012 2.5939684 -4.2425637 -1.9770106 -1.6031946 1.1048319 2.720856 -2.8308141 2.6237738 2.0852973 3.5685666 0.15688759 -7.512967 -3.0799823 1.9034588 -3.1853156 -3.2126553 2.355483 0.5445328 0.12505329 -3.7859724 3.172376 2.757643 3.3933413 0.9778457 0.55317587 -0.43771434 -0.5388951 2.5706916 8.846543 6.5373864 0.015096953 -4.096285 4.546022 1.6493666 -0.96506286 -1.8617321 0.23894173 1.6975514 7.1958385 -5.9379582 -1.0276206 -2.4216392 7.528478 2.6737366 3.834865 -4.250816 9.840267 -1.28697 1.3410358 -6.953383 -1.1916237 -2.078731 5.453086 2.2207851	3-O-sulfo-beta-D-glucopyranose is a monosaccharide sulfate that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding hydrogen sulfate derivative. It derives from a beta-D-glucose.
24779546	8.030333 19.562786 3.8777714 -13.526364 -0.09435865 -15.66284 -10.445224 7.971589 -16.152958 12.38592 24.915157 -15.913739 7.672482 -1.1614367 0.12679057 -8.115538 6.056213 13.982461 -27.311417 5.5907116 -7.637898 -5.6606565 0.38936716 -22.310232 -11.6550255 12.600359 1.5944269 22.195528 -12.887542 -14.466988 1.231306 -11.559775 -6.7494974 11.586205 25.753164 15.013729 -4.515504 25.72565 -0.8839526 13.118506 -1.5228137 -17.348015 -6.0356855 -8.213132 -22.669584 3.6275005 -1.6276973 6.3842034 -5.9923096 11.781722 21.133188 11.368035 14.060783 13.406752 11.196408 -14.184945 -1.1401544 -0.22185303 -2.1714003 -10.157874 -1.8382579 -23.42646 2.8935406 30.162422 6.134112 3.9126375 4.692291 -1.494159 12.547323 -12.194042 5.6852236 -1.3845936 -13.005358 8.439545 -4.216113 5.689266 -8.718964 18.052685 7.2279816 8.166332 -12.175867 -1.3488284 3.1863167 20.493876 5.4898543 -1.7729766 3.3972626 5.625646 26.53258 -18.028505 4.4545875 8.289768 16.329271 -3.8408294 -4.7898846 -1.1871482 5.064446 -1.4042567 8.70259 11.747915 13.528397 7.2942724 -12.547517 -3.0603259 -20.438894 9.175027 1.9442496 0.58016956 8.210344 19.509716 -10.365825 3.531962 -23.46366 -7.15027 1.5513494 4.3787136 -13.045971 13.143658 15.785784 18.88525 28.934216 3.1627827 -6.2119064 -0.15390466 18.120512 -39.344505 23.518152 30.662241 -4.672076 21.826544 24.54399 -14.551276 -11.762375 10.644605 22.070768 -7.3108172 9.289727 4.057478 29.93047 7.3302045 -9.156523 -0.13958173 3.2496488 10.651605 26.134506 -35.588104 -9.290607 27.269468 -19.696716 0.92594004 5.0656347 -1.510543 -21.886127 4.888477 -8.593414 8.254833 9.274704 24.61401 34.267826 -7.0554013 -25.164402 8.86431 -10.20516 -13.718775 19.783651 -0.35903686 14.45081 22.515884 -11.576536 13.670338 6.2411447 18.55879 -0.4529538 5.038377 -3.2590818 0.9537688 33.327938 9.52044 -19.53746 -18.952791 2.0463963 4.126162 -12.000055 0.9866827 18.130293 8.344173 -5.679767 -1.8879893 11.822085 15.896984 6.1388206 27.855206 1.9268024 -4.8096323 2.4381251 8.809256 10.8565645 11.733392 9.954972 4.2469106 -11.070727 0.41738647 7.722748 4.9877853 8.601245 -11.535819 3.0869207 -6.141541 5.17603 0.6640266 -8.7406435 1.9988444 13.752571 -19.096718 4.410417 -3.0894685 -4.6582017 -9.552661 21.205578 -7.776332 -10.370256 17.852018 -14.935815 10.800063 -40.257103 7.9189744 -18.078003 -1.2174622 -13.403374 13.832989 9.271407 8.265535 -8.469129 -14.103855 5.2066545 2.1944737 27.25775 -4.313493 -16.316835 -8.419971 -2.7120888 -3.2591705 6.057967 -6.7143416 3.840082 6.8453264 -2.034241 -2.620794 -7.776293 23.516754 18.041859 2.415434 -2.9862587 2.2676651 7.205821 -8.010106 18.143553 -14.498829 -16.905207 -9.642266 8.190059 -12.647314 -4.553589 -10.631902 11.675544 0.28787088 10.5887375 -10.0445595 18.765926 -8.714279 -12.278187 -4.16994 3.531814 3.4497783 2.6833818 29.983767 -6.0817943 -6.4406157 17.284794 -8.961698 -12.0336 4.9643927 -9.276199 1.608486 19.391396 12.398941 5.3985186 -9.927989 15.060511 12.4136915 16.420101 1.6732779 14.592233 -4.060045 10.57294 -9.466223 5.7172422 1.4017924 5.916729 8.906844	1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).
72715787	-0.6019693 1.5167558 0.74978036 -1.7232065 -1.8860575 -3.6135063 -0.75520897 1.9644518 -0.22169906 0.8931475 3.5172806 -3.1749926 0.7698292 1.7856939 -0.15350763 -2.155699 -1.1404144 1.2132686 -4.6476274 1.5147772 -4.676105 -3.9274442 -3.1002233 -3.006168 -0.92107004 1.2261993 0.4750148 2.1487167 -0.75399363 -2.92579 -0.9462609 -3.8388364 1.7260505 1.7840047 2.4535828 1.2330403 0.6581514 1.4465296 0.8412412 2.5344324 -1.3079942 -2.8197694 0.010963142 -1.335226 -1.9853714 0.44749856 1.9911424 0.32884395 -1.8397466 2.1323328 4.6088696 -0.040239178 2.1928544 2.5911117 1.204502 -0.91052127 0.43632275 -2.4026194 -2.3869808 0.15643694 -0.9985409 -0.31234315 0.49512112 1.0179583 -2.1949768 2.0540144 0.92177844 0.3088134 1.0895503 0.022408767 0.2976787 2.137546 -1.5611115 -1.5026255 -2.1498833 0.041636728 -2.6545074 1.0197613 0.7794174 4.470554 -1.551946 -2.2728205 0.73119056 1.31956 0.46183577 -1.3434552 1.8134553 1.8828416 0.75819385 0.85717666 -0.6409577 0.74936783 -0.9166472 -0.17992924 -2.8516514 1.2520127 0.71839774 0.17966436 -3.018061 -0.8630931 0.22703755 -0.4926337 -3.4579096 -2.3034008 1.2288188 -1.2072358 2.0462663 -2.1326373 -0.2033343 1.1529706 -0.6868442 -2.8374367 -1.6657774 0.47481203 3.019651 -0.64363194 2.2170086 -0.52902615 3.2743936 2.4887614 2.161463 -1.0943476 -3.7219 -1.028064 1.4524496 -3.4588914 3.6661153 3.8841264 0.73257303 1.1833485 4.792296 -0.17174324 -3.927365 1.8784019 4.0440683 0.7965158 1.3339497 -2.0115213 3.9779983 2.2412405 -0.45062694 -0.50122076 1.2435678 4.989642 5.177253 -2.5979524 0.61398363 2.181538 -2.2446039 -0.002923578 1.2992219 1.0438352 -6.5416946 -1.1318437 0.054613616 -0.39305255 4.1436644 1.0749731 0.8564629 -1.7617164 -2.6429095 1.9831047 -1.2853141 -3.7828083 2.413584 -5.2700577 4.3661184 1.9381661 -2.8086147 1.2231659 -0.9801 2.2138953 1.7355067 -1.9874849 0.8877405 -1.5759108 3.4951656 1.1027899 -0.6542779 -3.4190426 4.126218 0.07418938 -2.498512 -0.43612885 1.7162439 -1.1197269 -3.3680665 2.1629927 1.5155038 1.2441564 4.3500843 4.3819437 -0.09621255 -1.1652306 -3.656672 1.1281214 0.26232257 0.2673349 0.054169506 -0.9341995 -2.395337 -2.7609992 1.0901831 1.8792217 -0.27196226 0.3334857 1.6494429 -0.9096035 2.3105807 2.1966834 -0.46605146 1.6164024 0.5182238 0.26187316 2.3285031 0.63247645 -2.612156 1.1777809 0.25518268 0.09145346 0.9693844 -0.7146349 -1.8965484 0.19917358 -4.778046 -0.8278863 0.5817254 -2.2571445 -1.0006026 0.37759325 -0.3326593 3.7450347 -0.34582314 -0.83717114 1.4694586 -1.4036767 1.6423103 0.062035356 0.9387793 0.98440826 2.5299048 -2.5608237 -2.9293675 -1.1605521 1.4529485 -2.3047442 0.3696133 1.5654855 -3.2013023 1.487387 2.8322144 2.4213817 0.7668669 2.1554215 -2.4430184 0.5939215 2.7185748 -5.033227 1.7432041 -1.9982808 0.50642014 -2.1444697 -0.44367227 0.8926471 -1.3306755 0.49370536 1.5066038 0.5003177 3.6401024 0.29818887 -0.104898155 0.11381596 1.1698567 4.490118 5.261609 -1.4101434 2.8951297 1.3336776 -2.196837 -2.2562017 -2.479897 -2.2204287 -4.328274 1.9095491 4.2070484 -1.8039719 -0.5161413 0.92213166 3.1070752 0.0012267083 4.4533925 1.2515175 3.1142304 -3.0810404 0.47455633 -1.7346848 -0.09162432 0.1039974 2.355615 1.510708	3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-4-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine.
6326972	-0.4386583 1.3745338 -0.8600135 -1.1769046 -0.64152753 -2.8815382 -0.08864546 1.1799351 -1.3217397 0.5657536 1.4442192 -3.6971571 0.36164105 -0.7169946 -1.1099029 -0.9025085 -0.96182287 -0.15647006 -3.6061783 2.009877 -2.5332096 -1.9840192 -1.4067484 -2.1904972 -0.92134804 1.5347434 -0.28100735 0.13860391 -1.2518042 -2.067632 -0.08585206 -0.7573655 1.386537 1.8809857 1.2656037 1.1375546 -0.9234502 1.4673624 0.8375836 3.0506706 -1.4054782 -0.4028561 -1.154986 0.016321443 -2.5418334 1.1677752 -0.14528534 0.3578384 -2.0433276 0.89012533 1.5131699 0.69208086 -0.6092625 1.0898428 1.251479 0.5935994 0.3983203 0.21306616 -0.4288517 -1.2270943 -0.7182375 -2.1158044 2.359981 2.6140795 -2.1350117 1.6137314 1.063409 1.5257292 -0.7527943 1.042754 1.0015942 2.1787152 -2.386231 -0.74208045 -1.5130894 -0.36243188 -0.6448827 -0.11749382 0.0008279681 2.47876 -1.9897544 -1.2083707 -0.47275108 1.8631597 1.0293635 -1.8130695 -0.09031576 2.0445383 1.1536896 0.67682076 -0.6132804 -0.30393893 -0.6065115 1.4960849 -0.8177159 1.1866136 0.2844696 -0.9268162 -1.5843774 0.34795398 1.9649917 0.628007 -1.1835436 -1.097071 -0.38800704 -1.6518575 -0.10098306 1.0330894 -0.70783603 0.47633916 -0.15029399 -1.2179897 -1.6844803 0.0884042 0.24668586 -0.43943986 1.4579966 0.69748914 1.2906125 1.6502743 0.1699351 -0.16298276 -2.6904087 -0.5786127 0.047626056 -0.579999 2.50643 2.4571 -0.34128103 -0.84410465 2.6015224 0.52304506 -1.2075046 0.9630177 2.2168524 -0.43188602 -0.54311144 0.121582404 4.0924077 -0.89102983 -0.5136611 0.20803839 1.1915339 1.870046 3.4282453 -2.990726 -1.4176725 2.1421332 -1.2003412 0.8442286 0.6858361 -0.30580923 -2.265083 0.32508582 0.14102934 1.4709318 3.0265305 1.7097598 0.97474533 -0.23606718 -1.3598363 0.1823054 -0.56972504 -1.4247377 0.26030892 -2.6653774 3.8279815 1.1852851 -0.1836263 -0.13301766 -1.1518515 0.7254646 1.1336607 -0.45263076 -0.025873154 -0.49739563 4.704217 1.5005685 -2.2881217 -3.4292612 1.7706031 -1.4682627 -2.3549232 -0.5841268 2.749783 1.2965469 -1.3993119 -0.7567052 2.0079956 0.85096675 3.0756822 2.5862792 1.1497858 -1.9602563 -1.2856054 1.2393876 0.76754296 0.50051105 0.7151837 -1.5331327 -2.3549879 -0.56369555 0.9501026 0.5368364 0.09508003 -0.6579778 1.4298055 0.10199467 1.6540651 1.120857 0.8818197 0.9055493 0.086579666 0.6031825 1.7310866 0.8042914 -2.0215118 0.27408683 2.402848 0.010285646 -0.5681819 0.6775998 -1.3504798 1.3779435 -4.0784583 0.016704947 -2.2589161 0.0891182 -2.288384 1.8036927 -0.22794652 2.4225612 -2.0040565 -1.1188468 1.0365994 0.46244493 1.1362185 -0.13385966 -0.14711553 -0.5974549 0.6735836 -0.197607 -0.05440943 0.21236257 0.13555613 -1.822357 -0.81746334 -0.59174275 -1.5656042 0.6690675 2.2338982 1.4397129 -0.59736705 1.8747702 -0.9837618 0.62419945 1.9166188 -2.8151445 0.97927564 0.5230701 -0.23469073 -2.0099292 0.034889743 -0.51549435 1.0771698 -0.076291054 2.7238624 0.69753 2.119437 -1.1793168 -1.2634065 0.80752933 1.1276485 1.4258521 2.3455572 -0.15947935 -0.13038583 -0.19873457 -1.1804988 -1.1863627 -1.5220833 -1.1739401 -0.57846457 0.1432871 2.6836355 -1.2188123 0.2355113 0.82639307 1.2550447 -0.41864806 3.9022486 -1.4875445 1.1905781 -1.8274786 -0.93879694 -1.8998858 -0.28407252 0.67396253 2.4654443 0.8429701	Selenocysteine is an alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group. It has a role as a human metabolite. It contains a selanylmethyl group. It is a conjugate base of a selenocysteinium. It is a conjugate acid of a selenocysteinate(1-).
53356692	5.537072 10.925025 -7.2028213 -10.524982 -6.344918 -2.3008482 -12.581973 5.786263 -1.7443862 6.1193223 10.95272 -17.47922 2.554977 28.439817 6.257106 -12.189652 13.373509 -0.6784332 -16.65416 3.8651545 -6.249113 -10.022412 -0.8624472 -12.251612 -6.931849 7.000369 -1.5120401 15.67362 -6.28951 -8.197775 -4.930144 2.4944255 5.2900944 13.334154 4.8631516 6.560472 0.600452 10.331097 -0.09579044 0.82635 -0.3226316 -2.8119361 0.3877583 -16.417437 -4.497616 -3.567935 8.477898 -9.350673 1.8630328 7.472098 9.125685 -3.8518324 8.889914 14.405672 6.410038 8.912693 0.27129775 -7.5281806 -5.489173 1.5075382 5.655987 -7.608064 -7.53878 8.33578 -4.185933 -5.002171 1.3268441 10.975789 -0.36652923 -0.30153078 6.0120597 2.4269853 -16.592705 -6.473685 -5.29153 -2.8929539 -6.1404266 10.233995 15.471911 11.4283695 2.8922012 -9.000184 2.2269154 4.4855757 1.9307048 1.0678616 -1.838732 2.0276675 6.835023 -9.218561 -11.592058 -2.2216985 3.7159631 -4.880486 -1.6617639 6.8415203 4.8731117 5.3489327 -4.700036 4.2739105 3.2547436 -22.777233 -11.92733 -5.9957795 -1.5948708 4.046514 5.2675786 -8.375223 4.2633095 2.9930115 -6.7268744 4.5588374 -13.274633 -8.283821 6.526954 -6.99448 6.172345 -5.284803 4.940335 14.570833 15.250535 -5.663751 -7.0251374 -5.4755692 8.94706 -14.687782 16.461153 1.9694786 -5.2361903 8.591529 9.103571 -8.735334 -12.817909 -4.6933928 19.503311 9.019079 1.4188924 1.0162282 16.969534 12.884666 -12.410276 -4.0088167 -8.141735 9.484303 8.538248 -15.231636 -5.632083 3.4414008 -14.549365 5.04381 4.5933185 -5.878062 -29.495056 1.5082604 -6.579751 -2.4859617 8.573724 9.684323 6.870021 -14.971161 -4.650253 6.318378 -3.1386285 -9.864354 7.1706896 -3.9323568 7.164471 9.170239 1.5814033 2.0270083 -1.0782262 1.3431375 6.4953365 -0.46539846 2.9391303 -7.230854 8.464049 5.342752 -0.03891158 3.3489385 10.402172 -1.5704195 -9.452923 -7.8624573 10.054255 -6.091428 -19.160543 12.525124 5.7937393 5.384968 19.586702 7.996857 -2.9406548 -5.3266325 -4.866326 -3.045765 0.6996629 -7.805573 2.7684011 -5.0950236 -3.1271372 -7.0049887 4.692036 7.8217154 -9.940411 -0.34358644 -1.9394201 -4.837571 11.610809 4.559716 -3.918116 18.347626 8.110484 1.4974184 12.3267145 0.18651001 0.19874689 4.76721 0.77710295 0.9127892 4.042154 -15.977658 -12.650097 0.9658334 -15.875332 -3.8633523 14.589302 -12.239055 5.222918 -10.418273 3.5497215 13.943808 2.7982209 -19.853954 5.1611843 3.9595513 9.655384 -0.34860444 7.1049647 -1.1650914 6.841714 -4.702411 -9.655263 -1.3616728 -2.9835505 -6.0296183 7.6656685 6.277041 -2.1356828 -1.7620656 6.849883 8.056955 2.6833541 3.1033194 -4.706571 4.1161156 15.010143 -5.6272597 1.3991216 -17.525063 0.7764869 -9.301922 -9.352684 9.705272 -10.050195 10.070831 -0.043339014 -1.2846335 -1.0354483 2.0674126 -3.474687 5.677459 15.620516 15.218132 9.633966 -7.877366 6.5439553 9.501079 -1.5764695 -7.5407844 -14.954243 -5.580695 -7.0050077 3.0677907 6.902262 -2.9075065 2.508932 -2.7000694 10.82015 -7.58958 6.765145 3.295331 13.035083 -5.203166 1.3070688 -11.37006 4.7498474 7.1387773 1.9296434 6.302425	Iron methylchlorin(2-) is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.
3032604	0.622244 3.2574294 -0.69393027 -0.8087736 -1.0666349 -1.792361 -0.9484924 -1.1116712 -3.073966 3.3908968 7.519141 -4.2451754 3.5398498 1.6156311 1.149348 -3.1537707 1.8977324 -2.1899993 -8.541354 5.307788 -2.3326375 -3.1782439 -1.6514245 -4.023123 -5.1362276 0.30280864 -1.7441434 5.925139 -0.3386792 -6.4334717 -0.5041133 -1.3299093 -1.3693988 6.466067 4.9775157 2.1813383 -1.9796455 5.840663 3.9491746 0.52802306 -1.5635601 2.1808279 -3.0759747 -4.7295136 -1.7023078 -1.1140535 1.9754562 -3.9992704 -1.0267929 1.482014 7.208519 -3.14499 2.4761412 4.4214478 4.7504115 0.95354563 0.27522334 -2.844441 -4.026022 -2.43611 -0.8218389 -3.1594708 1.6600409 9.005911 -1.689589 2.7846866 1.8030373 -1.6193379 1.8982928 2.2238827 -0.64783406 2.2197332 -6.8049974 2.044599 -2.1406963 0.48935857 -4.6144023 2.1269934 2.5324214 3.0395322 -2.347012 -1.2463809 -1.7147613 3.2322392 1.4368029 -2.623339 1.0985855 0.81295633 6.959841 -0.32074237 -1.2012742 2.0188923 1.9445525 2.9345462 -2.2476177 1.8624051 4.4701753 -2.0985415 4.44929 -0.0329154 4.421689 -1.0413051 -2.8834257 -1.3664882 -3.7780397 1.5961281 2.3632064 -3.9696121 -1.9164915 8.055144 -3.5359929 -1.2798737 -7.156346 -1.3335229 -0.072856724 2.1524022 0.046503954 3.9608357 0.93409914 0.9259102 3.6159606 -1.4872167 -2.4371846 -1.1917369 2.7187462 -8.185579 8.359738 2.8645492 0.4894987 5.7860956 6.0302277 -2.5994618 -7.784618 8.304909 4.2771964 2.2727764 2.3164055 1.2601228 7.8313537 2.6625412 -1.9919735 1.6548198 -3.6531172 -0.25435373 5.255534 -7.8814535 -1.3589063 4.680275 -2.0639367 1.6414534 0.082927495 -0.18884774 -5.6340513 2.1765075 0.22802275 0.8393695 3.9363923 3.526178 4.93318 -3.446036 -6.7363276 0.39189637 -4.937881 -0.9326218 3.0814626 -3.185232 8.972304 7.7235 -7.850535 2.5184455 3.6617303 5.5011344 2.8138342 3.0178995 0.60162383 -3.417065 8.299616 3.9372067 -2.8584092 -2.9559948 0.75022054 2.192534 -3.8178225 -0.8716376 2.540028 0.28664717 -5.972009 3.6164613 0.3161604 -0.22963859 2.3262231 4.1414485 2.3071034 -1.4885745 1.5587955 -0.91083175 3.734056 -1.0729234 1.039949 1.490188 -2.295038 -1.3247699 1.526872 4.0464835 1.0564837 -0.6339026 0.8815292 1.8321261 1.1073209 4.4944916 -3.8340316 1.5469278 3.8315353 -1.7380013 3.1694508 1.6996862 -3.4104111 2.7842064 4.305237 2.222974 0.20166066 -0.5658642 -2.570541 2.7901187 -5.6714315 1.2112674 1.0412266 -1.0654685 0.63762045 -0.7308787 4.1765575 5.424488 -2.466595 -3.8422458 1.7788435 3.6134517 0.15071449 -1.8927372 -3.0064495 0.5688431 1.362288 2.4705794 2.1848147 -0.13464865 -2.6887767 -3.2354722 2.8396413 -0.7986858 -3.2672784 -0.6521909 0.43474904 -0.6257122 3.8479624 -0.37259224 0.22521228 0.74529946 0.17195667 -1.3938704 0.590572 -1.6190612 0.18741022 -1.3588619 -3.228337 -2.229156 3.1951709 0.5505755 1.160887 0.43735582 2.976413 -0.24282357 -0.67086864 -2.3730783 5.866454 1.5026088 4.8355713 -2.9246528 -0.85933065 0.074268505 2.8315616 -0.8651082 -4.0807652 -2.0907226 -5.3975544 2.6421776 3.1344779 1.2816437 4.521698 -2.2531729 -0.7666917 -0.9375831 4.3740115 1.3251798 2.5295966 -3.7660873 3.8061905 -3.6752717 -0.04620651 3.8209145 1.5554025 2.9996145	Phosphamidon is a trialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N,N-diethyl-3-hydroxybut-2-enamide.
70679252	-0.052986607 4.9217687 0.4664067 -6.7471104 -1.0668793 -7.145326 -3.0736513 3.7036934 -4.2167077 2.0445876 4.2289124 -10.794154 -1.611551 0.5523465 -2.1068387 -2.1478858 -3.049335 0.30169073 -10.278786 1.8431017 -7.2943954 -4.7870755 -2.1673863 -9.468985 -2.8409696 5.7219615 0.9674146 6.850484 -3.960297 -5.9632974 2.2736998 -4.5482955 -2.1941583 5.412839 7.497636 4.8072553 -5.1795387 8.600787 -4.4188995 5.0265145 -2.5063848 -6.2815714 -1.7056391 -2.4491796 -8.504673 -0.021671712 -1.8318105 4.045052 -0.9268217 7.5314536 5.4452877 2.2613838 3.4520552 3.3609364 3.5164466 -3.8021061 3.4418502 0.5832514 -0.91937745 -4.2851653 -2.4645145 -9.963662 5.241999 10.771924 1.6304916 0.8862061 2.7855184 1.1178508 -1.0298066 -1.1066681 -0.039347425 2.897764 -5.3207393 2.8403912 -3.5581186 0.0868631 -2.0394027 5.079145 1.3612885 3.7311466 -6.402582 -1.16885 0.08968084 5.490605 3.1521676 -3.429349 4.9177365 3.0408592 11.362257 -2.9949145 -0.076084375 0.7678097 2.0048523 -0.9713504 1.4338776 3.2121615 -0.68455625 1.9907379 0.22914313 5.443629 5.193342 3.3451877 -4.1742625 -2.5543969 -3.3856409 0.57433 -1.6615746 5.1217732 1.0606488 4.6942806 -3.8951018 -0.27307552 -7.093336 -1.4213439 2.530455 -2.4884622 -1.5888612 3.7776918 4.643531 8.304455 6.7791758 4.7449274 -7.648509 1.5206771 0.83206564 -8.807514 6.3670135 10.4818535 -1.4106991 1.9725609 9.786823 -2.758733 -4.2035336 3.2686846 5.9002085 -3.4327388 0.68671787 2.206482 12.614633 -1.9182874 -6.162386 -0.107584246 0.7610972 5.0069585 9.476628 -12.242032 -3.4695847 7.305718 -5.8815894 1.0608381 2.0878117 -1.1517953 -8.289966 4.18524 -1.7754912 1.9046271 4.742459 8.01053 9.685501 -1.2197893 -5.8019457 1.1092801 -3.8195431 -6.7451377 4.241402 0.77170295 7.353365 4.2533107 -1.7391968 4.6429634 0.5435735 8.342456 -0.36796063 -0.7182031 -3.5032444 -1.61516 11.274875 7.0287194 -10.562324 -12.99916 0.40013984 -0.2695943 -5.055279 1.7425208 6.253787 3.249888 -0.30845243 0.85552186 5.7296157 8.018644 3.26148 9.584141 -2.1856842 -2.417806 0.3662683 1.7076961 1.0371144 5.160499 3.0394533 -0.05756014 -3.1126797 0.78615075 3.6376538 3.094597 3.5024738 -4.976698 -0.04560846 -0.3842907 1.7233924 0.1646867 0.99674755 -1.7947292 0.7624627 -3.7534323 -2.0075707 1.5409541 -4.721312 0.99847734 6.702207 -3.3607264 -2.8872802 1.9960574 -2.2239397 3.813334 -13.786643 0.80689204 -4.7887883 1.5480746 -6.6228266 7.453284 0.4278846 2.9460542 -4.812103 -2.6594496 3.4612603 -2.3022745 7.0807705 0.5593858 -3.7340856 -0.9798651 -2.1179094 -1.4808987 3.3941803 -2.2703776 5.861111 3.160496 -1.3796623 -2.7236989 -3.4676704 4.408213 5.405835 0.7794188 -0.5351348 4.455098 0.76486075 -2.6388125 3.9151413 -5.190081 -4.2463727 0.8693676 1.4509953 -4.134969 -0.3195038 -1.3816679 4.655108 1.6947963 2.7341962 -2.673352 6.2122393 -3.3533642 -2.0128987 -3.7392561 -2.731085 0.21494573 5.3771577 8.179387 -1.2944658 -2.8149965 4.2243032 -2.726458 -4.520586 -0.46630263 -1.5747393 0.14076039 9.47963 0.9992302 -1.6436205 1.267046 6.258974 3.9970512 6.3891764 1.2752131 6.821678 -5.139083 -0.27154976 -9.174875 0.9511364 0.51724744 2.9199371 4.204382	15-methylhexadecaphytosphingosine is a sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a 4-hydroxy-15-methylhexadecasphinganine(1+).
5276375	1.1007574 5.0985074 -1.9422363 -4.243121 -5.219916 -6.4324093 -1.8282553 1.8167454 -0.23467198 5.423383 5.6956744 -8.145967 0.024582118 6.4553237 1.4364997 -1.7731307 5.4105325 -1.6561933 -15.3523 4.585451 -4.7992463 -10.2557535 -3.6640284 -6.058003 -6.0885105 2.1747375 2.1622968 10.650746 -1.8352032 -7.3607616 -0.087611146 -3.2384346 -0.34255722 7.651036 11.764497 2.7101798 -1.9751104 6.699455 -1.1444379 2.1469505 -4.236454 -0.35993463 2.0575583 -4.4242287 -5.9323177 -1.8303987 1.2168503 0.5923863 -0.70509565 8.574507 7.2896357 -1.7254678 4.734615 2.5541205 5.148041 1.0410268 -2.9490933 1.3119969 -0.9160824 -1.8102632 0.27197653 -5.3802724 -0.027146004 11.383464 -2.472047 1.0194397 4.178802 4.545938 1.1248056 -3.2648766 -0.94909185 3.8512816 -8.744435 1.6186475 -0.05052155 -2.9659324 -7.6016054 9.2421465 3.8787956 6.057667 -6.194261 -2.4470723 0.016821846 7.183631 2.1929955 -3.7749374 3.143878 -2.6038504 11.367251 -5.570382 0.7694748 0.06970778 1.4185526 -0.023956597 -1.4999237 2.496979 3.430916 1.0570899 -1.2004766 -1.1425519 5.440548 -3.637058 -8.448215 -1.4485725 4.09718 3.7824175 -1.8317859 -1.2985878 -1.8551967 5.8606396 -5.887528 1.0685298 -3.1646733 -3.7082329 5.3482585 -4.0348206 -0.45383987 3.7350001 6.030442 8.418812 4.5750527 1.2739592 -5.059411 -1.5247873 4.3188596 -12.491422 10.1233635 7.7582464 -5.1239786 6.17953 7.7055492 -2.1806269 -10.287783 4.8749213 11.628511 0.7370039 3.7924848 0.4879643 11.1894655 6.877515 -4.7549176 1.0663303 -1.7870196 3.9508839 9.213224 -9.103237 -7.3714523 7.950913 -7.542911 0.48529994 2.3220725 -0.8276293 -12.424298 3.6490781 -0.9537206 -0.886031 8.634132 6.4045806 7.795136 -5.958746 -9.137561 3.6241124 -3.3618722 -3.4798715 0.79766977 -2.8529487 13.162458 8.365208 -8.014936 -0.42069674 1.3717993 9.410166 1.7049361 1.9037693 -3.2345808 -1.6357819 7.342432 7.0103083 -4.8314624 -2.9480484 -0.19846973 -0.17553222 -8.508618 -0.3439575 3.319995 -1.2146692 -5.051886 1.4033394 1.8720981 3.3867466 5.0669284 9.455058 1.4249873 -2.1338148 2.811729 2.8727736 6.022619 1.8553884 3.1748002 2.927446 0.7444663 -2.299463 4.2227063 7.067172 2.2045875 -1.4055336 1.4883184 -2.9574103 3.3824105 3.3633115 0.7827803 2.5369859 1.0723627 -5.174596 2.4929082 2.764503 -2.037229 0.5773569 2.8409817 -0.83464086 -0.32820413 -2.1385944 -2.7544405 4.3183146 -10.265252 -1.9376122 -3.3010368 -0.63218063 -1.0531558 2.4104443 4.773272 3.783389 0.64167017 -2.5062664 -0.14636317 0.3978611 5.146407 -0.58548397 -3.9518645 -4.7148733 -4.073442 -3.251973 -1.7230237 0.7282729 1.4555242 -0.46840385 0.22249544 -0.34902075 -3.6199691 -2.351441 4.990023 1.8641349 -2.1526165 4.628316 1.9477019 1.4668046 5.212044 -5.9129496 -2.391635 -0.33377665 -2.4978929 -3.747138 -4.952732 -1.2505571 -1.7722075 0.91558707 4.5824213 -1.8479689 6.1448565 -1.2158946 -1.1324242 -3.826481 -0.10594056 4.857858 5.3998165 2.8551927 0.14770813 1.1934022 2.8900352 -4.1307125 -8.556145 -2.0999215 -1.7470002 2.9046543 5.3471527 -3.5681894 -4.15269 -0.5840207 7.8613753 5.084655 2.9779065 -1.7621231 10.32049 -1.553984 -0.095180914 -10.457673 3.8615105 -1.1068717 2.6299837 5.3642297	Australifungin is a carbobicyclic compound that is 4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one substituted by hydroxy groups at positions 2, 5 and 8, a (2Z)-3-hydroxyprop-2-enoyl group at position 4, methyl groups at positions 4 and 7 and a 2R-octan-2-yl group at position 3 (the 4S,4aR,5S,7R,8R,8aS stereoisomer). It is isolated from the fermentation extracts of Sporormiella australis and exhibits antifungal activity by interfering with the fungal lipid metabolism. It has a role as a metabolite, an EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor, a HIV-1 integrase inhibitor and an antifungal agent. It is an enol, an enone, a secondary alcohol and a carbobicyclic compound.
7057887	0.11272274 0.7347707 -2.2454937 -0.87905645 -2.7723274 -5.1605873 -0.10980071 -0.0043980926 0.47680354 3.157565 2.6731458 -3.6306176 -1.7518668 0.69508946 -0.69741493 -2.3929844 2.1288428 -0.044391453 -2.5616562 2.251668 -2.198707 -5.023377 -3.3841016 -0.3580274 -1.2215977 1.6099145 0.55872214 1.5225391 -0.85834086 -4.544929 -0.45745382 -1.4919233 0.2895507 4.9762807 4.5585413 1.1458426 -1.9351386 -0.46381634 -2.3388927 2.0794969 -2.6668882 1.4015516 3.4755113 0.07251878 -2.4212983 1.3861989 1.9979436 -0.23208657 -1.4020494 -0.13046433 4.1932616 -1.5501301 3.6251051 1.6098528 0.8446829 2.3585591 -0.27719873 -0.11760859 -1.8793811 -0.50987697 3.4545245 -1.9316503 -0.8110697 3.5681455 -4.339588 0.15224656 2.2827241 3.3451757 -1.554755 -0.7027463 -1.3881435 2.610488 -5.257323 -3.4703138 -1.0387881 -4.4512153 -3.9022524 0.7270514 1.9678975 3.5999339 -0.89932626 -3.6916203 -0.81991553 3.7299526 0.712592 -0.28635067 2.4583511 2.1081374 2.8877761 -1.1390351 -1.9216008 -0.27403077 -1.5312388 2.927864 -3.9200728 3.4674704 1.683196 1.3039656 -1.9091086 -2.0130467 2.5160909 -5.795339 -3.0503645 -0.0544087 3.5457575 -0.7130289 -1.7083994 -3.5629058 -2.3769438 3.6098158 -1.7518709 0.26969862 -2.4538815 -1.9948776 4.4817853 -2.2328198 3.2943766 -0.35224673 2.0553334 2.971659 2.271531 -2.4147205 -2.4806993 -0.3345933 3.6798763 -5.1703286 6.830234 1.2117015 -0.01504311 2.3653154 1.9339812 0.9596289 -4.2876053 3.4138305 5.952399 0.50667214 3.1601644 0.8138679 4.302841 3.1991646 -1.2474883 -0.59548473 0.1783404 1.870493 5.9308953 -1.7274466 -2.4904177 5.734654 -1.575122 -1.0576127 1.5739135 -0.43178487 -3.9917655 -1.2391692 0.9462566 -1.8218321 4.7137623 1.2789674 2.8778799 -3.7682607 -3.7424676 0.5201009 -5.5188103 0.12074708 -1.7196126 -3.5450082 8.911959 3.7066846 -4.8013697 -1.9650922 0.4812075 2.1535847 4.1425996 1.035068 -0.8126062 -3.2351215 2.4330235 5.4066653 -0.3681091 0.15932524 -0.0013614781 1.2789412 -2.9936934 -2.3704429 0.1254695 -3.1639154 -2.521291 2.2196221 1.3830214 -0.034468383 6.271921 2.0759463 1.7238151 -0.1012131 -1.0574198 0.6040318 2.3994474 0.38485157 0.13963228 0.603933 -0.92168945 -2.2988358 1.3763206 4.7855854 -0.08465622 0.94929683 3.702955 -0.99709326 1.5629818 1.9315815 2.8504128 -0.10323368 0.36505222 1.2827159 2.0085804 1.6798598 -1.3439151 -0.4872669 -0.5479734 -0.54842687 2.5000618 -3.6014156 -1.8771248 -0.5247288 -4.258394 -3.2144701 -0.20768325 -0.7020969 -3.309426 1.4526942 0.8917419 2.7826836 -0.81439686 -0.40047824 0.72454166 0.05342811 1.0713732 -1.3510358 -0.3937817 -1.5785217 0.8367459 -1.7824967 -2.7242398 0.11960841 -0.9595921 -2.20215 0.5892345 2.141555 -2.706709 -1.2111645 4.235318 2.622128 -3.3889315 0.5824072 -0.20948133 3.9998088 2.7725973 -3.279933 1.5918937 -1.1329366 -1.5371445 -1.8939307 -3.1229186 -0.5628241 -1.4291785 -1.5791831 1.1706089 2.8579407 4.1201715 0.81382895 0.359407 -0.095299155 1.6382259 3.9153757 3.2227983 -1.0843849 1.447161 0.135436 -4.1367273 -1.8935797 -2.1976302 -0.8119469 -1.045767 0.91001904 1.7321259 -2.3355002 -2.435012 2.5884078 3.0961673 1.4952208 5.259441 -3.1591904 4.9081373 -0.43819278 -1.7994053 -7.83676 -0.21083945 0.7289156 3.3587348 1.6478192	6-aminopenicillanic acid zwitterion is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid.
24970868	1.6162394 5.393495 -5.6830606 -0.17658877 -8.501148 -1.568803 -4.6928368 0.35853368 1.5890747 2.8177075 9.148078 -7.68485 0.46366963 11.004176 1.793937 -0.75084656 10.235263 3.653584 -10.073703 3.318831 -3.809576 -8.230142 -5.9175916 -0.5850643 -4.6780934 -0.026191652 -3.3407302 10.47391 -3.198021 -8.304651 -0.7784912 0.34101084 2.7380552 7.3409333 6.788798 2.3881705 -2.5583594 2.1922703 -0.08867791 -2.0095456 -2.757438 2.2147458 8.899757 -8.536719 0.40095112 -2.6150198 5.453597 -4.0822635 -3.384504 0.40654024 8.159921 -4.616823 3.2117503 5.0386424 -2.1362958 9.098554 -5.96228 1.277677 -3.1799893 -0.09879105 2.777182 -1.5846869 -6.1711807 10.55758 -5.3870773 0.11741711 3.8222678 7.803335 -0.9742181 2.706856 -1.4899198 1.6724458 -4.257678 -3.9415436 3.5478508 -4.282069 -4.3021593 14.859623 11.452349 12.470662 -1.1052468 -4.5867515 2.1471815 10.640515 0.6717086 -4.0977783 2.4551604 -5.910649 15.9981575 -7.57925 2.0042434 -4.374805 -6.2334375 1.2485937 -4.469068 7.9950056 1.7564692 -0.040291853 -6.2534375 1.187868 -1.0644062 -12.107449 -10.340276 -0.41018388 10.439537 1.7785523 -1.7679242 -8.650177 -4.1988797 7.9714293 -6.246314 0.76408464 0.45412666 -2.4998171 10.184056 -2.1460996 -0.34190986 -4.1039743 5.8574233 10.075298 0.8396985 0.14193302 -9.972327 -2.7644267 11.685689 -10.594115 12.321856 3.820926 0.29124945 7.6401153 3.5861845 -0.30308026 -13.514915 2.6188886 16.191378 5.3264995 4.2883735 -1.1972759 6.124074 11.992021 -3.6305985 -0.9597046 -1.2497424 6.0088625 4.1574345 -4.407486 -10.475487 4.9918914 -3.6495316 -2.711139 1.9140793 -2.0084689 -13.567688 2.8082871 1.770036 -2.4613483 6.5599756 2.2683775 -0.58292484 -7.4511585 0.7572987 2.502462 -10.938374 -0.30030498 -2.1089225 -5.1704884 13.467683 4.5331283 -6.248978 -6.4309254 -1.2145057 2.2727172 4.5886216 -3.9807858 -1.731322 -2.781077 1.2289141 3.4702613 -1.0307226 7.1305575 -2.3120785 1.2691684 -10.301414 -3.4004095 4.0342584 -0.9145181 -8.808555 8.767482 -0.19506297 -1.8735399 8.119964 4.32905 4.8164353 -5.133178 -1.865812 -2.59292 9.013084 -3.5843139 0.24027804 1.2869632 2.96387 -5.9841638 3.9965367 7.4718432 4.247115 7.1655946 3.6054723 -5.5397143 3.8981028 4.378202 1.7907499 6.895496 0.67933667 -0.85692596 9.274111 -0.056465194 1.3332555 0.8022978 -1.277565 4.6339364 6.245466 -11.791945 -3.9727986 -3.7152448 -5.4777093 -7.2435937 5.1017766 -6.046434 3.687264 -1.2634999 0.63249856 7.179504 7.7941756 -3.193187 0.2190485 1.8554709 -1.9344531 1.7848599 0.8294972 -7.8092084 -2.5197997 -11.581826 -12.760829 3.3789866 -6.5908194 -6.9820724 5.946684 3.2118516 -6.899508 -4.3855214 5.8121333 3.7572384 4.8125477 1.0855532 -3.0879173 4.7228503 4.7649226 -5.4541984 4.668262 -6.007727 -6.3033023 -3.1219227 -9.378427 4.5723615 -7.811281 -4.984863 2.8004456 -0.24276087 5.584978 1.1537657 3.2022994 -2.6939907 -2.6763291 14.683816 11.07144 -3.9925115 1.6131775 6.0137696 -3.577731 -6.9219255 -15.025033 -10.240391 -7.306481 8.60894 5.755398 -8.592634 -7.914721 1.0330293 11.027244 4.6756463 3.3390644 -2.0066905 13.749429 0.38356376 -0.56529707 -9.992519 4.671626 -1.435328 1.4922531 8.084209	Alisiaquninone C is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has a role as a metabolite and an antiplasmodial drug. It is an organic heterohexacyclic compound, a secondary amine, a cyclic hemiketal, a sulfone and a member of p-quinones. It derives from an alisiaquinone A.
10243103	2.3202713 4.1658597 -3.1778908 -2.4734786 -2.8955178 -5.413965 -2.705477 1.0384059 1.7997828 1.4806085 3.851768 -4.16579 0.3990615 8.253593 2.5055163 -0.29693702 6.46829 -0.56857836 -7.6421742 3.6096215 -1.7427025 -5.6584764 -1.4365011 -3.8044655 -0.34373486 -0.35153496 1.6149229 7.8264875 -1.7469864 -2.299627 0.1439349 -0.6922769 3.0300012 4.6953263 3.0689309 3.2195888 -0.046680138 2.3692927 -0.5150217 -0.87904406 -1.067722 1.3449793 1.441632 -4.938344 0.98459554 -1.3553357 4.257863 -2.2948258 0.60136217 4.669166 3.913082 -1.503191 2.666892 3.455295 0.40150923 2.6982174 -2.229412 -1.4760275 -1.1956258 -0.98165864 0.4965123 -1.3957765 -2.4449465 2.323508 -2.6667569 -0.8820101 0.9844107 4.6282144 -1.8792381 1.5493745 2.865476 1.5329237 -2.605255 -1.715571 0.25651404 -3.7234 -5.570226 5.610161 6.6018353 5.5879674 -0.8504441 -3.4311736 -1.1261035 3.0506983 1.6541357 -2.5081701 -0.62492657 -3.5868754 5.991011 -3.836924 -1.0521339 -1.751716 -1.4651448 1.2396368 -0.88526094 2.8075042 1.1572881 1.1064736 -3.393329 -0.6285312 1.2109123 -7.680726 -6.258767 -1.4912057 3.788231 0.76000845 -2.298475 -2.3191855 -0.20004572 0.045574404 -2.7929869 -0.6886013 -0.3657102 -1.3614362 5.129032 -4.203145 1.4166882 0.6276913 2.7200408 5.592558 3.0898728 0.51240003 -1.9876504 -1.8849549 5.33706 -5.1469073 6.067817 2.4646382 -3.4964054 3.4157016 3.132276 2.0132194 -7.6400657 1.2991179 8.891816 2.9077013 0.5780104 0.73461527 4.945938 8.415939 -3.289167 -2.030898 -2.8335316 3.6274002 3.9324572 -4.3696933 -3.685424 1.5377613 -3.921014 1.274442 2.8476927 -1.6832299 -9.911158 2.005205 -0.759132 -1.3761356 5.3758426 1.146099 0.636018 -5.1731725 -4.746691 1.3966748 -2.1593375 -3.1129773 1.5197241 -3.0856278 6.172507 4.209148 -3.1060638 -2.7624276 -1.7018616 3.0523925 3.2937117 -0.27209228 -1.240622 -0.8521364 2.5748773 4.4292755 -1.342887 2.6659365 2.3209136 -1.0973884 -6.2710924 -1.1343508 1.1592909 -2.2979474 -4.1605754 2.1333675 0.11641915 1.5852596 3.3039956 2.568558 2.2657528 -0.40710592 -3.3480966 0.5347556 3.7186909 -1.8132617 0.18067405 0.054408304 1.6158867 -4.5673704 2.1779885 2.9283206 -0.3705235 1.7206782 0.20836562 -1.6826544 3.1886406 1.9370528 0.28219277 4.0610504 0.4665272 -0.5062971 2.6925673 1.3361555 0.46800506 1.0517179 -0.32210556 -1.1747779 1.5923833 -2.8922298 -3.2255828 0.9984112 -3.371582 -2.2288558 2.725876 -1.6295955 0.5603199 -2.6361396 3.5773315 4.5067 1.9643593 -1.7525152 -1.0597044 0.79884386 -0.6097799 -0.05760843 -0.3520635 -2.9736025 -0.6017788 -3.4158652 -4.0175357 -0.37550107 -0.27595463 -1.135922 2.3696363 1.5277014 -0.31907505 -1.6294712 1.4049947 3.6146212 0.9589242 0.7398819 -1.6111138 -0.33618274 3.6247318 -3.067328 1.0539323 -2.52936 -1.0678222 -3.9822447 -3.0240893 1.6676394 -5.969311 1.0348659 1.5353003 0.40147007 1.3541414 1.5154895 1.8539238 -1.0536081 0.96115303 7.6244082 3.4535522 -2.2506323 1.4558424 2.1950173 0.09116033 -1.8990306 -8.345905 -2.5779781 -2.7391486 2.8320749 3.189331 -5.3148656 -0.039066087 0.71886027 6.212171 1.0828079 0.8056855 -0.5299994 5.740108 -1.4546237 -0.8484747 -6.120059 2.584215 -1.5892102 1.7938836 3.7992723	GTRI-02 is a member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a cyclic ketone, a member of phenols, a secondary alcohol, a methyl ketone, a member of tetralins and an aromatic ketone.
1547924	-0.8473864 4.8885307 -2.8143067 -3.7607987 -3.169158 -2.3334014 -4.9332685 2.3510664 0.69337785 0.85652393 3.3675904 -5.0179863 1.1373649 6.6383886 1.34353 -2.691955 1.4613581 0.7568787 -7.7838154 2.0257738 -4.1915526 -4.2908883 -1.5317091 -2.477388 -3.7479167 -1.7487274 -1.4097929 4.763142 -1.9392862 -6.7594094 0.34135127 -2.4756455 0.3932284 5.5061965 4.1699986 4.371668 1.6000379 1.3281188 -1.9443481 1.2808709 -1.3763286 1.5542722 1.838355 -5.2354484 -4.0696244 -2.234474 4.514315 0.07045469 -1.2582408 1.4267228 7.4441156 -1.580319 3.0753696 4.571915 -1.371748 -0.059526794 1.5894485 -3.1293077 -3.0023334 -0.13846177 0.94100475 -2.9621227 -0.9473226 3.9096136 -4.600447 0.16911556 2.5587003 4.7190185 -1.6422553 1.6384851 -2.7383323 2.6620262 -5.586375 -4.2213097 -2.3430657 0.30477083 -3.215181 4.2300572 4.418627 8.556198 2.0148854 -1.4848965 1.9035134 4.395002 -1.6006091 -0.5970825 1.774482 -0.97754395 5.0207486 -2.11776 -4.3930492 -3.3355842 -1.5564198 0.37006313 -0.6063271 5.1948233 1.3639948 2.686218 -4.9110103 -0.5887518 -2.5694082 -5.9750557 -3.3708582 -1.9499273 3.222076 -0.8947469 0.97790164 -3.9629498 -2.6902795 3.3005672 -1.3371862 -3.869376 -4.737729 -2.8971374 5.2429504 -0.67474145 3.2143862 -0.085207 2.9988291 5.1991825 3.074072 -2.8758006 -6.2998505 -0.47457877 6.0036554 -5.1882377 8.531678 2.7473762 2.8815553 1.6786327 5.4483666 -0.74060273 -7.165118 1.3458405 7.0370035 2.5697563 -0.17420176 -1.6411726 5.263637 6.7782755 -1.6239101 -1.1259844 -4.3910575 2.209383 4.419908 -5.6286087 -3.266889 2.0312786 -4.0479198 -0.45034474 2.2511241 -1.3470391 -12.198485 1.8207656 1.6873641 -4.797077 4.140273 1.2504041 1.2319885 -6.711604 0.56817204 0.35820612 -4.8164473 -1.2049763 0.26332614 -4.67333 7.7000365 2.5276158 -2.884431 -2.926852 -1.0393715 -0.35515398 4.0003686 -0.6795298 0.56235754 -4.938463 1.0653254 2.9151342 -0.9099025 -0.10850457 3.7073023 -1.496109 -1.9040387 -0.7557991 3.5433214 -2.2726426 -6.256378 7.6936665 -0.44824597 1.3511742 8.587901 2.5104465 -1.8119968 -4.340425 -1.7447323 -3.402985 2.8126125 -1.2176044 -0.07722618 -0.6974256 0.20648932 -3.7287936 1.2930156 6.543145 -2.6097207 3.5108068 4.5086765 -3.1108754 6.3197207 3.598629 1.1253115 4.5768356 1.969633 3.2469878 5.418383 1.6831841 -1.7252781 3.4020376 -0.8354595 0.75091845 3.0175974 -10.592814 -5.5616736 -2.348924 -7.3240275 -1.4295313 4.8665648 -2.4537292 1.1010231 -2.4912174 -0.18068951 6.9951177 0.3284793 -3.7009022 2.4723861 0.33611408 1.7830532 -0.24453866 3.6936212 -1.7190425 0.24309605 -2.325686 -3.9405317 1.0330873 0.38422126 -3.7194486 3.6339881 3.424464 -3.237174 -1.8962197 4.9882717 1.8635453 1.6643857 -2.0139055 -3.458744 2.3134367 2.7112336 -2.7388794 2.3294983 -3.8629887 -1.2041179 -1.1617573 -5.947335 3.874978 -3.7975519 -0.004947845 -0.7886049 1.2070357 1.7865508 1.7361279 3.420359 -1.3025382 1.4729439 8.598302 7.5425773 -4.324594 5.567215 4.1520314 -2.4813423 -3.476123 -4.5648136 -3.636502 -2.147932 4.959259 4.119171 -2.0149214 -1.5344834 0.069227204 2.6692057 -2.0341694 5.3090806 2.185121 6.198945 -3.4343388 -1.5764216 -5.965796 0.44689417 0.7988911 0.2107594 3.679562	(S)-imazapyr(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapyr. It is a conjugate base of a (S)-imazapyr. It is an enantiomer of a (R)-imazapyr(1-).
139291711	3.735602 8.333161 2.747242 -6.8793607 -2.8424363 -8.305599 -5.3512526 1.6695325 -8.287104 7.922614 11.849255 -7.104251 4.364712 4.1825743 2.6494148 -4.427134 5.756075 6.1596007 -13.589299 4.896078 -2.6444151 -3.0863526 -1.0964338 -10.49267 -6.581879 5.820993 3.9178028 14.5807705 -6.138974 -6.1365347 -1.0129915 -5.251036 -3.8633442 5.7588778 13.842902 7.918127 -1.941083 9.464514 -0.2829891 5.4213715 1.5758848 -7.728021 -1.1172395 -1.3261504 -8.321302 2.0466516 -0.9053444 1.8955133 -2.6101372 4.265329 7.578649 4.966772 6.392896 5.286399 2.3088593 -5.195977 -2.057656 0.9777097 1.125778 -5.70967 -0.5313984 -8.93827 -2.0138547 11.347932 2.7934213 -1.060007 2.1932402 0.6322196 6.2334895 -9.509325 5.1511846 -0.039123796 -5.9163747 3.3569062 -1.6549405 1.9107193 -6.8783445 10.320974 3.2130566 4.4331455 -5.355328 -0.7859895 1.1688972 10.056226 2.8794408 -1.048846 -2.331618 -0.19823979 11.610879 -6.9696136 2.7756355 3.461019 8.984873 -1.7683624 -1.780654 -0.028008133 -0.093444325 0.54903287 1.802107 3.226546 4.711947 0.8867409 -6.926875 -2.9492059 -6.9024997 6.513689 -1.2979963 -0.16653404 5.6676526 8.531033 -6.73574 0.37610632 -12.231224 -4.7875714 -0.44441518 1.7612885 -7.4633913 6.1812015 5.528738 10.044205 14.556405 1.0186718 1.8381 1.7548757 8.930045 -20.340979 10.071 12.3138275 -5.1975107 9.973415 10.350277 -7.134409 -4.7068753 3.5215251 8.602986 -5.405682 2.5244122 1.8439589 13.436846 4.639149 -5.4726195 1.1392097 3.548162 5.129917 10.524898 -15.7376995 -5.2419715 9.673093 -8.412024 -0.59360427 0.12413442 -1.7188418 -9.875707 3.3821726 -1.631184 2.8323805 0.6141667 10.354005 16.305643 -2.7067583 -12.672744 6.4851084 -1.149778 -6.3071795 8.847412 0.95408744 5.013354 11.449696 -4.588892 6.3936615 1.4111398 9.784464 -1.9369181 3.3371015 -2.1451688 2.2288558 14.598682 4.955464 -8.126532 -6.898441 2.0910237 1.8471586 -7.307644 -0.61518353 6.5972404 3.4261737 -5.5440116 -1.2511822 4.8802357 7.1358004 3.3981519 12.390596 2.0768852 -3.4455879 2.971689 6.801122 8.047621 3.9308062 6.8607936 2.4944787 -1.0067459 2.2366595 3.7782676 0.98520786 5.292261 -5.210711 0.8088089 -4.502624 3.7829316 -1.981693 -2.9809484 2.6095498 5.7707443 -10.61055 3.1339064 -3.8163831 -0.8864482 -5.1641326 7.933965 -4.047558 -2.5286734 9.158622 -4.952982 5.2423596 -16.228989 3.7646508 -7.8286204 1.1536182 -4.2958117 6.1591563 5.9928665 2.9101133 -1.1366932 -5.4067535 3.0072773 -1.2147844 9.429471 -4.0103297 -8.608692 -7.627032 -3.0175014 -1.9046085 1.415585 -4.7419047 0.26913854 5.944452 -2.5084345 -1.3793291 -4.462109 10.562935 8.568075 1.6003892 -0.5782097 1.4914339 4.499035 -5.2808886 9.346961 -3.498173 -9.15337 -4.531639 3.8152924 -7.414769 -2.7784169 -3.229264 4.0527534 2.3668041 8.488984 -2.956416 8.374843 -3.5958483 -6.3461704 -2.280385 0.81505114 2.9662468 0.8676189 13.749765 -0.75841707 0.69021404 7.410446 -5.4483633 -9.169608 5.9546866 -6.0100007 1.1301092 9.243364 6.1589656 1.2613721 -3.4158356 9.126808 7.0320215 5.8905625 2.3919382 5.9122148 -1.5057892 3.1974242 -1.9166957 2.3013039 1.8284868 3.7895021 3.6949484	Methyl (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoate is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
28292	-0.07073964 7.45906 -0.96022326 -1.3711149 1.4190085 -5.3101573 -5.361114 1.6179564 -6.6141257 3.9842095 5.881043 -2.9697037 2.6819794 3.787808 3.8643188 -2.8947353 1.3983043 0.33161074 -7.035148 5.688807 -4.769747 0.37687886 -1.7689594 -5.078866 -2.0040488 0.1662294 -2.29631 5.7004104 -1.2414896 -6.4789743 -3.892338 -1.0142434 0.67342997 3.9588866 1.4813936 3.1185899 2.4163094 1.805938 1.3931764 -0.36435163 -3.5203884 2.3734171 4.236121 -1.2508125 -5.333563 -2.700938 7.7901587 -4.0879 -1.9877654 0.20250511 8.275317 -0.23384486 2.19109 2.3205163 -0.7980242 -2.5342672 -1.4525985 -5.811434 -5.898875 0.004518982 -1.3528004 -1.2827314 0.60967946 5.5533223 -1.3988144 3.9362435 -2.913184 -1.1916497 -2.0451858 2.4073827 -1.4530367 3.9942546 -2.4196842 1.882576 -0.8600113 0.5978384 -3.3668246 4.3120027 1.1582708 4.347773 1.4211333 -0.70072204 2.44218 0.7665622 -3.9022126 -1.7713408 2.6010022 -3.2084405 6.1706796 -1.0470939 -1.1269293 -5.529447 1.2912489 1.8562739 0.33319992 1.1045933 0.15490593 -1.9125849 -3.8886333 -0.19419402 -2.2450204 0.3424101 -2.0538955 -0.9915066 1.0808598 0.43601602 1.7180223 -4.0751553 0.55647844 4.0292253 -1.4247924 -5.16647 -5.2249055 -1.5894346 2.6677685 -1.9139175 2.8327487 0.6020749 1.5462446 2.905082 -0.03257329 -0.3002856 -4.9909906 -0.6398856 6.8095675 -6.0812263 4.10174 4.5593295 2.2764952 0.9717641 6.1560154 -0.14641434 -6.594377 3.7643888 4.03051 3.0711343 -1.6888396 -4.1413097 -0.21085447 3.6348422 -0.37028757 2.0156868 -0.18459468 3.626811 10.971946 -5.0341024 -1.3694508 3.8478665 -4.7556114 3.2200348 9.159428 -4.890946 -10.029474 1.825071 -2.3775702 0.9700183 0.4474696 1.2679048 1.3978839 -7.9992557 -2.219915 -0.87994754 -5.7061744 -1.4154828 3.0957022 -3.20567 10.991824 4.668917 -4.6001244 -2.0100174 -0.90717965 -1.7292845 5.1834254 0.6433063 4.143873 -4.781905 6.1640563 -0.75633293 -5.0759826 -1.5167067 6.843739 0.90202683 -3.8258586 -0.7432608 3.3939643 2.8004105 -6.8525176 1.5281509 -2.3331199 -0.039430782 5.971875 -0.66573864 -0.25819376 -4.7091284 -3.9732378 -1.3044447 2.82228 -0.69055223 -0.34023687 -0.8727289 0.34361428 -9.2102375 2.3822668 3.9809802 1.3364283 1.127802 0.8159658 -2.7017143 5.622658 3.6795468 -1.1993465 6.2228107 1.7758905 1.728903 4.5816574 2.3859801 -4.8296776 4.027045 1.9540633 -1.4286737 2.5842035 -7.509008 -3.4153314 -2.5169091 -8.816417 1.2720728 4.131559 -2.4051874 0.37152004 -2.2777958 3.745805 8.703623 2.0743475 -1.442069 -2.3603964 0.25104278 -1.7402335 0.1294556 1.4511821 -0.4789602 0.77170897 -4.236283 -1.3562883 -0.18272069 -2.3062725 -3.4880373 4.0782638 -2.353383 -5.1231833 2.437984 1.5118637 4.8686075 5.458626 -2.98198 -1.935511 1.2984028 2.5226285 -4.05045 -1.2591702 -4.9603543 -1.373289 0.07171235 -8.206938 0.5260456 -2.34369 -2.7665954 -0.79510415 0.05568701 2.8419333 4.324143 1.4075418 -1.6199819 4.0724926 5.614312 9.251673 -3.9865324 3.0670655 2.6570573 0.44034576 -2.7466834 -3.3420591 -7.977751 -5.730313 6.202245 3.2163217 -0.6611879 5.02366 -1.6782415 2.8473368 -0.16720363 3.06121 2.4631417 4.1097856 -2.8718605 4.300575 -2.0868928 0.37069282 1.904508 -0.24272007 2.8189964	Edifenphos is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
798	-2.1165566 2.5449765 -0.890774 -0.066236354 1.6489455 -3.8311727 -3.2210479 1.1586517 -2.5786989 0.70282096 1.217655 -1.4800596 1.5838015 2.907754 2.4903176 -0.6847404 0.7449732 1.348487 -3.6246412 2.5033612 -2.488563 0.13498852 0.7624779 -2.3609846 0.29922226 -1.1546227 -1.5796312 2.5998945 -1.404766 -1.9462436 -1.7357601 -0.7775516 1.7024822 0.4641496 -0.30911466 2.0995927 1.7842755 0.85328645 -0.29836637 0.7241677 -0.46840504 1.4863316 1.18563 -1.3730398 -0.98962164 -1.4889957 4.223795 -1.317658 -0.57214874 0.77732086 2.8643804 0.21698987 1.6926831 0.61025316 -1.923182 -1.8655895 -1.9046375 -3.198111 -2.9718099 0.4457366 -1.1870574 0.7349346 -0.08270106 0.29101956 -1.1490123 1.445959 -2.2350996 0.05367778 -0.6110201 0.37767148 -0.5698885 2.4840825 -0.17596859 0.10155611 -0.73679274 -0.010191441 -1.9248557 1.9428723 1.8359501 3.8998604 2.3480122 -0.32533708 1.2824295 0.020638838 -2.4430897 -0.3505317 1.970903 -1.7476654 2.073991 -0.55839866 -0.9099695 -2.9805653 -0.612871 0.6730647 0.5729907 0.7939646 -1.2849264 -0.11778312 -4.149345 -0.5935075 -3.196 -1.254215 -1.8787102 -1.5242622 2.5848367 0.017802075 1.4405513 -3.1677563 0.3634612 0.76833904 -0.1886511 -3.442657 -2.0379615 -1.0654024 4.011384 -2.4449773 3.0418751 0.4517628 0.5693134 2.733957 0.2857356 -0.6561912 -3.1570468 -0.46120846 4.4944897 -3.0198188 1.5642596 2.4940248 1.3407674 0.8132891 3.165743 -0.1517174 -3.5031645 0.48610598 2.9965582 2.03123 -1.6315185 -4.2164907 -0.5949271 3.4704506 -1.3741504 0.13191178 0.57370543 2.513709 5.2998385 -1.7484729 -0.03554716 0.06968026 -3.2809277 1.8078077 4.7208915 -1.8290062 -6.7987843 0.6632085 -0.64198047 -0.69975317 1.3124884 -1.2597231 0.46312338 -4.5245523 0.6733825 0.24499668 -1.7559272 -1.5965056 2.5463526 -2.1297493 3.773726 1.3570335 -0.8446159 -1.9069172 -1.3781781 -1.5498307 2.6027184 -0.7499728 2.6574502 -2.259504 0.9902707 -0.79885375 -2.4816232 -0.42246896 5.298132 -0.6753474 -1.8101399 -0.6706639 2.9557042 -0.57092196 -4.0795245 1.5793706 -1.7579966 -0.5368094 5.2662964 -1.5246085 -0.673429 -1.3960979 -3.165591 -0.48948634 2.7932277 -0.51900864 -1.2750221 -1.129932 1.3472326 -6.0869317 1.7278675 0.7839665 0.25667125 1.4378989 0.9470255 -0.8618415 3.6547084 2.4053295 -0.7871258 4.5248694 0.70779514 0.32715368 3.639291 0.68948257 -1.4055158 1.8367649 -1.3043799 -2.0505464 1.3936566 -4.622264 -2.8050447 -2.7972987 -3.8298373 0.6644064 2.4557188 -1.5649135 1.7391825 -1.7579831 0.40541843 4.041483 1.8442845 -0.747099 -1.5784866 -0.61083597 -1.280561 0.49441975 1.18418 -0.39075813 0.6899796 -2.9467237 -2.031672 -0.13631223 -0.7349116 -1.9032927 1.4748791 0.37440282 -2.2186458 2.1813498 1.0314939 3.0494387 1.6427357 -0.9860079 -2.990576 0.56910676 1.9691228 -3.1365774 0.52926517 -2.6035411 -1.1352981 -0.45641547 -3.5753858 1.5238303 -3.986783 -0.68179095 -1.0845103 0.4889196 0.42889625 2.2584767 1.3470236 -0.75290465 0.45353705 4.553012 5.1378307 -2.4285383 2.8797436 2.7879999 -0.21967718 -1.239399 -2.7330883 -4.4206233 -3.035354 3.927229 1.0860482 -2.265461 2.167361 -0.6242243 2.5438218 -1.0748063 0.95125836 1.2206278 3.0312147 -1.4599279 1.1954882 -0.85295355 0.18246442 0.108214855 0.92348504 1.5578521	1H-indole is an indole and a polycyclic heteroarene. It has a role as an Escherichia coli metabolite. It is a tautomer of a 3H-indole.
122198256	4.3574433 6.0439744 1.4726214 -6.6337 -0.6496 -5.2748423 -4.200011 4.6137815 -6.576154 4.641026 6.803313 -6.7216153 2.5272715 -0.055542633 -0.48213398 -5.0217996 1.5809157 3.904221 -9.457711 1.4975169 -4.7607765 -4.540365 -1.201034 -10.052492 -3.7826073 5.6981106 3.6226337 8.732399 -5.0374193 -6.110882 -0.7946017 -4.7138495 -1.8358985 5.438738 8.840174 5.6471653 -1.784989 8.459299 -1.4915496 6.1682954 -0.65599716 -6.7866077 0.23502263 -0.5291235 -7.750457 2.5376256 -1.6973606 1.6924548 -1.8439386 3.0295408 6.496496 3.8771532 4.947211 5.37609 2.1772566 -4.633652 0.46943837 -0.7561374 1.0415004 -3.382049 -0.0041116476 -7.983891 0.15585549 8.903122 3.8926783 0.7339908 1.2255385 -1.3340938 3.6655014 -4.8297915 3.2014167 -0.70941037 -5.3964033 2.1985435 -2.95447 1.1582671 -2.8789036 4.948313 1.7380852 2.306206 -4.9838724 -1.2650818 0.9530417 6.889728 1.3678958 -1.5498854 -0.28754866 1.5101736 8.499969 -4.11325 2.2928607 4.4507036 4.8550086 -1.3113513 -0.6195638 0.9641612 -0.06469807 -0.07755051 1.6476492 4.149184 4.5512724 1.8900945 -4.9380455 -2.159202 -6.2273417 5.039933 -0.94455737 1.4211764 3.1590455 6.107093 -4.7074585 2.0471528 -8.438741 -2.6768818 0.21638225 -0.5547442 -3.0623133 4.279855 5.2129188 8.365242 10.724277 1.1291716 -1.5988503 0.4956988 4.0146623 -12.569889 6.51302 9.340314 -1.5533681 4.965677 9.2341385 -5.11087 -3.6700819 2.4078493 5.944986 -3.870033 2.8010464 0.9525114 11.667318 0.5804218 -3.5987563 1.1007527 1.5718112 5.3478165 8.134468 -12.52316 -3.497132 7.2709384 -5.5515513 0.08870203 -0.07384851 -1.0848222 -7.6334796 2.6316311 -1.745656 0.2533619 2.53644 7.9556108 11.248158 -0.6999917 -9.262322 4.823489 -1.8478992 -5.883114 6.8326035 -0.45421326 3.7515535 7.815663 -3.4416442 5.396123 0.8710131 8.3668995 -1.3925467 1.832158 -2.4797244 0.9012612 10.598412 4.0978546 -6.9863644 -9.036897 2.7273984 1.4728385 -5.94363 0.61521554 5.6008134 3.3909051 -3.7160904 -0.24890512 3.7840123 7.287297 2.957415 11.012011 -1.1308354 -1.8812268 0.5952821 3.3891895 3.6170697 4.197603 4.7291617 0.9081153 -2.5921268 0.60371363 2.0336883 1.8816295 1.4841094 -5.235281 1.1924068 -2.0200343 2.8591642 -0.23374034 -2.486416 0.8741202 4.840154 -7.1366673 2.4664032 -2.8282113 -3.4589906 -4.252136 5.8453727 -2.8284214 -2.2851462 5.7547326 -4.220969 4.115316 -13.929099 2.242055 -4.7667966 0.36517406 -4.6930227 5.5019903 1.0861828 1.76892 -2.1446362 -3.7285094 2.7209349 -1.5330516 7.3170137 -2.4056761 -4.0607524 -3.2258196 -1.7818899 -2.0938933 1.9353403 -3.5883505 2.7105968 3.772383 -0.60866374 -0.56893444 -4.057915 6.5194297 6.3551455 0.5398114 -0.5479046 2.6794288 1.3459766 -3.8301923 7.327366 -3.4578466 -6.311702 -4.357414 3.6123514 -5.0808454 -1.7645049 -3.4951968 3.2570078 2.8167691 4.0606704 -3.9421196 6.990488 -2.420447 -3.743242 -2.654374 1.8533343 2.5683215 0.66116905 8.764563 -0.78060395 -0.15968272 4.8242292 -3.877406 -6.1743546 2.2970223 -3.175077 -0.2648388 7.3515906 3.9280822 0.9213447 -1.3425297 6.018607 5.1922927 7.3787136 2.9068155 4.4793324 -1.2528945 1.3234471 -4.3374224 2.4374185 1.1995366 3.883635 3.1516461	13-HODE(1-) is a HODE(1-) that is the conjugate base of 13-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a linoleate. It is a conjugate base of a 13-HODE.
6992004	0.37263602 1.7124763 0.43642986 -4.0886254 -0.36358944 -3.7787163 -0.6620575 2.7326772 -3.0095463 2.924802 4.5489774 -4.7379985 0.94554377 -3.5557556 -0.5260616 -4.054859 -3.0144367 -0.90438646 -3.9736278 1.2609911 -5.6574926 -3.8423545 -3.8603804 -4.8888083 -1.1824585 3.6252823 1.6124852 1.8654594 -1.2036604 -5.0325346 -1.0790067 -3.52812 -0.40169033 3.728482 3.3318624 0.9998921 -1.5977306 3.1744635 1.7528893 4.625879 -3.5429614 -3.6960237 -0.8221102 -0.7823464 -3.9386601 1.3929821 0.38139707 0.32442942 -2.8981931 3.1724386 4.801889 0.07708639 2.0856655 2.2151883 3.0551674 -0.71465045 2.2579591 -1.0836352 -2.046281 -0.9884244 1.0983837 -1.4850913 2.5207872 2.118811 -1.8604755 2.5059035 2.1459215 0.12061254 -0.3075878 -0.09646119 0.93766 2.1728747 -4.2460804 -0.44910765 -3.1305258 0.03306125 -2.0903757 -0.18812862 -0.38019595 3.8353813 -3.8260942 -2.9594622 -2.212845 3.1920705 2.0606797 -2.494913 0.93679166 2.2269945 1.7191659 1.6028402 -0.7274913 1.4828929 -0.7860905 0.9849553 -1.9356358 0.7041629 0.6084106 -1.3768089 -1.0008968 0.7953308 2.5978727 0.9890016 -2.4004111 -1.2417415 -0.78839296 -1.2286656 1.0922819 -0.98383623 -0.53898644 3.00426 -2.752552 -0.7084329 -2.657829 1.0656456 3.1090915 -1.0152421 1.8554513 0.039791375 2.2268279 3.2570248 3.397402 -0.9092769 -2.8731966 -0.13212612 -0.62608665 -4.130879 3.891501 4.8058147 0.6094657 0.9466365 5.7345624 -1.1908145 -2.6049693 2.315561 1.4198194 -0.49488428 0.24198508 -0.65829724 6.866493 -0.79668844 -0.2673354 -0.96206737 1.9540974 4.0818977 4.716618 -4.34351 -0.39328724 4.2241073 -2.664011 0.78303134 0.9661821 1.163445 -2.8145766 0.025280684 -0.018993303 0.02670949 4.568903 2.6347845 2.1840816 -0.7591918 -3.8344164 0.42566803 -0.891894 -3.4504697 2.6574035 -4.8335285 4.5202494 2.5960376 -4.238629 2.2010179 -0.96575856 2.968153 -0.18302622 -0.11962132 1.4118023 -2.115946 4.64879 2.8556721 -3.107871 -7.275339 3.9810133 0.07454459 -2.2961893 0.4567008 1.6522739 0.749515 -2.794485 0.69157624 2.6539607 3.4325323 4.30523 6.523561 -1.1349266 -0.6895105 -3.8954787 1.0475937 0.9519241 1.5401467 2.2291672 0.046377607 -3.524724 -1.5079997 1.5362425 3.2959247 -1.1654634 -2.0316026 1.9678316 1.4218311 1.5112227 3.1726775 -1.1115218 0.76103675 0.24346742 -1.5622519 1.9765025 0.8440866 -3.5636485 0.6450624 2.2139578 1.3897489 1.35304 1.3558723 -1.9199632 1.2555037 -5.631292 0.3818413 -1.7145634 -1.3755671 -3.1271448 3.3529704 -1.7260396 2.685159 -3.6302907 -1.9603977 2.7793965 0.062783845 3.1436822 -0.20046729 1.4176809 1.1378062 3.243693 0.57310665 -1.1602217 -0.44180396 0.40579635 -2.2037354 0.10071515 0.33561337 -3.2188027 1.8856227 3.974761 0.69160897 1.2121279 3.788548 -0.72945946 1.4873099 2.6704025 -4.7408743 1.4034792 -1.7466823 1.2316372 -2.165869 0.054458365 -1.0523216 1.9904538 1.3420252 2.3016107 1.9667747 5.4246883 -0.8671254 -3.1673374 0.84562415 3.173917 2.4028332 3.3927948 -1.9371244 1.1698759 0.28617606 -0.68221986 -1.6946461 -1.2790784 -1.4980253 -2.6482673 -0.5882119 5.1314406 -0.5936578 -0.7563546 0.6521894 1.6976924 -0.82415545 6.5834637 0.23227476 1.5164038 -1.8027146 0.19206044 -4.114436 0.60295874 0.96853375 3.4811122 1.7524936	(2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate is the zwitterionic form of N(omega)-methyl-L-arginine in which the imino nitrogen has been protonated. It is a conjugate acid of a N(omega)-methyl-L-arginine zwitterion.
3480616	-2.6335485 1.8296369 -2.0145233 0.40148976 2.0284884 -2.801467 -3.2166426 1.8032545 -2.0146575 1.4876552 1.8517976 -2.0227416 1.0796952 4.920202 2.8514578 -1.2157686 1.8756999 1.2028182 -6.064681 2.7844124 -1.7577617 -0.8021559 -0.58850646 -2.2845094 0.7035351 -0.4139153 -1.8665856 3.942992 -1.4661412 -3.3385453 -1.0851307 -1.60004 0.4866128 1.5939333 1.7842364 1.6872829 1.1685457 4.531042 -2.0372815 -1.4114463 -1.7042116 0.05510793 1.39138 -2.9506094 -2.7916734 -1.7295158 4.0497804 -0.6185977 0.5703726 2.5152602 2.5494819 -1.7467798 3.976111 0.21921563 -1.296997 -2.4165695 -2.88089 -3.4683566 -4.3512 -0.89902616 -1.9321665 1.3218087 0.4892881 2.5830095 -0.6490458 1.6330354 -2.7631316 -1.1251848 -0.7350119 1.1000137 -1.1176496 1.9032022 -1.7036774 0.35436672 -0.7300738 0.41935027 -2.1883988 2.2575345 3.207357 5.757304 2.140372 0.22202305 1.2553576 1.3344474 -3.3406448 -0.40401268 3.8821707 -2.1587012 2.8238568 -0.44942778 -1.3216503 -0.85866106 -0.102376655 -0.8107168 -0.058600057 1.0864099 -1.8394393 0.7817733 -2.71707 -0.93824565 -1.2237253 -1.7293928 -3.3104525 -1.096057 2.132715 1.2754362 2.6986437 -4.0710955 -0.40439498 1.3292866 -0.6204384 -4.0998435 -3.5813289 -2.192303 5.1201153 -2.2975297 4.408668 0.7783399 -0.09215754 4.1299195 1.4234043 -0.056438874 -3.4819036 1.4222993 4.034067 -5.2208695 2.62873 1.7226108 1.2574679 3.3393161 5.5027065 -2.2060947 -5.2095733 1.5790566 3.9455025 2.0343804 0.23074618 -3.4369626 1.2869068 4.463183 -3.4343128 0.07372728 0.48266003 2.0028765 4.8850408 -1.6035523 0.46838766 1.136347 -5.902368 2.5104592 4.6157928 -2.2023287 -9.189181 0.4846657 -1.0182577 -0.84449136 2.7502108 -0.5588786 1.829011 -4.829265 -0.113865525 1.0489159 -2.682976 -2.7049842 2.9923012 -2.3901043 3.948096 3.0427613 -1.4644101 -1.0740136 -0.60615075 0.96332145 2.9764647 -0.42263317 2.3364596 -2.9941804 1.0297867 -0.2890164 -3.0826046 -1.6183863 4.817191 -0.2506978 -0.9525268 -2.1536272 2.5478678 -2.4951015 -4.9693694 3.0152988 -0.5764991 -0.10078327 5.2769237 -0.5599903 -1.8451867 0.8585217 -2.7091029 -0.16566956 2.3547726 -0.71824545 -1.2851197 0.17940813 1.1584209 -6.806985 2.9025826 0.24169037 0.22636642 0.32524997 0.34671086 -0.08577607 3.1924741 1.8103353 -1.8081553 4.851904 1.6694902 -1.8886033 3.354202 0.9283466 -1.1993779 3.5486898 -1.3154452 -1.7692974 1.1213093 -4.492775 -2.251418 -1.5865842 -4.984732 -0.63000387 1.3419836 -2.5883455 2.243082 -1.4374797 1.4142047 3.0983195 2.031746 -0.3198285 -1.6559582 -0.5968087 -0.048782334 -1.1526393 0.30292052 0.09028278 1.8111997 -2.7376065 -1.3524067 -0.81347734 -1.4143307 -1.7381209 1.120421 1.6015487 -1.6217586 2.3200378 2.111323 3.6233969 1.7916577 0.9523914 -2.8806345 0.09429113 2.689176 -5.0008 1.1369786 -3.1828175 0.45590883 0.035785183 -5.201257 -0.9583864 -3.6761394 -0.37736928 -0.519591 0.48080012 1.5604054 2.0878325 1.6566583 -3.0132968 0.6762054 6.374752 6.3758216 -3.6427522 2.4329574 3.106622 -0.9815956 -3.181701 -3.7545328 -6.239647 -5.1138625 3.5080974 1.4348048 -3.461298 2.6615136 -0.39276403 4.137565 -0.3426387 1.1214157 0.9047686 5.0102043 -3.0547094 1.1737096 -2.4431207 0.53258425 2.5415974 2.4002357 2.3223343	Gramine(1+) is an organic cation obtained by protonation of the tertiary amino function of gramine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gramine.
11658230	2.7986267 16.386087 5.1689157 -4.748936 -6.349278 -42.35994 0.70406294 -0.5079957 23.987957 19.795769 8.256509 -17.51673 -19.374144 24.696823 12.675241 -5.1679535 26.244606 -20.061163 -54.971684 27.033825 -19.641668 -40.817467 -29.69938 -13.941503 -29.210634 6.63892 7.1450644 34.600105 1.468175 -18.38738 7.594027 -1.1276641 4.1784587 25.81782 45.452126 1.7548114 -9.200882 24.398426 -2.3768241 2.9525697 -28.227732 10.55331 10.465789 -1.6503503 -10.421576 -4.164552 4.145833 11.300436 -5.2997236 47.72384 21.28938 -10.556989 25.836147 3.8596509 33.206154 10.818449 -5.9996986 26.225927 -8.084877 -5.713619 16.610447 -26.003185 0.025365416 24.446249 -15.781323 -3.1708517 14.427829 12.277224 3.737501 -19.426758 -5.5335236 12.332804 -29.862143 8.634824 5.8479514 -17.064577 -37.355106 35.104836 5.3302174 9.749025 -23.977411 -15.652618 -11.221794 15.596228 15.956237 -13.483185 21.743708 0.3086174 33.05768 -13.168404 1.2468745 -3.4215 -3.810045 10.16253 -7.56869 -1.4854251 17.076185 9.393616 -4.156885 -8.945045 21.461662 -13.01555 -33.31239 -1.030768 22.48449 13.0118685 -13.018706 -6.4500623 -0.18952629 22.936106 -25.504784 15.16739 5.572086 -5.791845 34.49666 -23.639639 -9.956908 9.902037 27.200832 26.329527 22.150394 10.8060465 -25.495615 -10.801819 21.01525 -54.10003 44.71095 22.669283 -29.166739 27.506245 5.688538 7.7742596 -37.265324 34.753036 50.30004 12.284095 14.76801 -0.59023 43.354782 35.43144 -25.950287 -0.1840217 7.2604146 16.401514 44.853157 -26.328537 -22.880901 39.30952 -30.000448 4.0002685 10.613347 2.8823183 -27.633816 13.536825 4.727418 9.224361 39.30265 26.350716 48.876442 -13.624103 -43.299507 4.9062786 -24.716171 -8.29533 -2.815501 -5.655983 64.71714 20.088287 -27.165607 -3.7018628 17.405691 29.734758 16.987541 -0.92231995 -9.705766 -4.773644 26.299301 35.77072 -12.327435 -3.1892157 -20.329515 9.1869955 -27.526217 0.19247083 8.690534 -5.7738285 1.5614588 -13.480568 9.076208 2.792848 21.671968 17.054892 12.154551 5.0401196 6.8183203 17.60862 11.2894125 0.79423827 7.3127804 9.306309 2.6266773 -2.3844216 18.602974 35.672325 12.592849 3.6470492 1.1287223 0.15459089 1.2240433 21.349783 6.016286 -8.0613575 -20.883219 -14.097279 -7.5240602 20.052431 -4.006618 -4.382785 10.760915 -7.9894166 3.4639869 -6.502431 -8.549587 19.595242 -10.3186245 -27.11603 -22.650097 10.48894 8.432025 16.384626 1.7678782 5.319943 9.01578 -0.56037545 -0.101285666 6.868931 26.466995 -1.2900912 -28.263243 -22.99575 -12.069072 -2.2035272 -5.0585246 -3.4075081 10.690659 5.5964513 2.5072324 -8.245937 -11.134868 -9.229347 10.370714 11.389702 -12.649209 13.1304035 8.458173 25.247953 6.457496 -33.819977 -9.992126 9.531567 -21.273436 -9.564807 -0.7826933 -3.492882 -0.7253695 -12.52984 16.859777 9.83014 27.290316 -5.489009 1.378796 -2.918037 0.6311218 13.273763 39.177486 24.386599 -7.283208 -13.044004 10.672195 4.9288025 -13.658613 -8.726567 1.7866452 1.4724892 20.337915 -26.011824 -24.119247 -11.076559 35.594986 11.26678 17.619474 -12.718625 49.82966 -3.224328 3.6723323 -46.642445 -3.8696408 -7.6455784 18.285007 14.68388	Sarasinoside J is a triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. It has a role as an antimicrobial agent and a marine metabolite. It is an amino pentasaccharide, a triterpenoid saponin and a tetracyclic triterpenoid.
54684141	-2.6516871 3.4507089 -2.9490726 -0.5315436 0.571175 -4.014882 -7.3477907 -0.8208732 -3.7916844 4.261686 5.1439137 -2.3536468 1.3149552 2.3524415 -1.2296665 -0.41084197 5.701019 -1.8050103 -9.504869 4.68007 -5.3969574 0.09950182 1.1055794 -6.6507163 -2.7554145 -1.6438633 1.5017403 5.292793 -0.21170661 -4.4932346 -2.3785572 1.0637028 3.119226 5.916232 0.2386481 2.564405 6.0031695 2.037051 1.2480569 0.005146876 -3.2535086 1.3788832 -0.0056162328 -2.902613 -5.547255 -3.3710673 5.27743 -3.1620042 -1.3312677 1.0032803 6.712585 4.1887813 4.0643287 1.279435 -1.0753397 1.6373495 0.56972647 -4.089291 -3.1648197 -2.9576726 2.9407423 -0.13518038 1.3746684 1.8919502 -2.1217146 4.06362 3.3182416 -0.14706711 1.2592728 3.2323232 -0.12945649 5.843269 -3.6833224 1.092911 -5.8356996 -1.0827087 -2.9675708 0.6551076 6.459705 2.6421177 3.0175068 -2.5412693 -2.1573358 3.2606585 1.7091627 -4.714314 1.1732668 -0.13081464 7.198357 1.2364136 -5.2791095 -8.550576 0.212534 3.5553625 1.2227454 0.93915665 4.4844103 -2.9041934 -5.3494687 2.6355455 3.349304 -0.96038103 -0.8748686 -2.1379778 -2.1078844 2.9671512 -0.32392982 0.93853486 -0.13988565 5.64387 -4.217691 -2.1190653 -2.6187804 -3.618758 -0.59686476 -3.5658302 -1.068809 3.4713135 -0.34141457 3.8604953 2.6853683 -5.746088 -2.2579181 -2.1862075 2.8557625 -3.9805725 8.119156 6.6353564 0.19639528 4.513887 4.6149697 -2.3827286 -9.204534 5.6516314 4.6634116 2.7966712 -2.7872841 -4.136836 3.6459026 2.3486617 -0.6220072 1.2819055 4.553564 5.460014 8.819888 -10.472154 -5.5785794 5.2390223 -6.440592 2.4843674 2.4305432 -6.488999 -3.6991527 5.1071 -0.03695917 -2.0528333 3.371847 3.9587874 1.0051434 -2.8028271 -1.3098996 -1.2287564 -2.4642606 -0.56475013 -0.6227622 -4.219522 10.942799 2.9588814 -3.990359 -3.669804 -3.0571337 0.5107113 7.26647 -1.0643663 6.6670566 -6.641971 8.23407 1.6105709 -5.7481465 -0.19184484 8.546646 -0.027670793 -1.9158882 -1.0013026 5.353324 1.5171112 -8.507826 1.590079 1.90996 2.1263647 11.555743 1.1014495 -0.46337292 -6.2378216 -1.9417211 -1.4098948 3.4734282 -0.0017100871 0.36279368 2.0458345 1.199391 -3.5049355 1.5424727 2.0530524 -1.4393722 0.52974594 -1.2717222 -2.5426433 5.2742243 2.5420992 -2.6114662 6.112502 1.6599975 2.3421938 7.8893433 4.231012 -5.439934 4.760154 -1.5148094 -0.052244425 5.4669814 -3.638194 -6.7888246 -4.680967 -5.8353047 2.3338003 2.002323 0.10971326 1.3739088 1.5213708 2.167898 11.17622 -0.89830613 -2.4160445 -1.8309195 3.5654955 -3.1214788 2.4388528 -0.5191093 -1.9202176 3.1188743 -1.4423215 -0.8545576 3.2550838 -1.4788953 -1.5701232 5.032893 0.8043521 -7.002084 2.201391 2.4240968 7.5987644 8.044078 0.3322115 -6.783838 1.3374767 3.1968026 -5.6661334 2.1584942 -4.3197956 -3.0511434 -0.19687308 -3.7019148 -0.88889784 -4.6821485 -2.7486348 2.4137697 2.392201 2.6055167 -0.29798606 2.132406 -0.8777487 4.3008475 7.5462112 10.707633 -5.239061 0.95869607 5.138064 -0.22147432 -0.69148314 -9.586575 -2.8862932 -7.2820287 3.705406 3.2601464 -1.0729842 -0.44801202 -5.12587 1.106982 1.6730721 6.2785544 2.282076 6.345304 -2.7593794 2.019873 -7.3127446 0.4126234 5.808029 4.0113306 3.9464898	Teriflunomide is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has a role as an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a tyrosine kinase inhibitor, a hepatotoxic agent, a drug metabolite and a non-steroidal anti-inflammatory drug. It is a nitrile, an enol, an aromatic amide, an enamide, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
45266921	10.605821 11.125169 -1.1659619 -4.3564005 -6.870387 -18.392038 -5.6880574 -0.7066674 11.966985 14.273699 8.884186 -7.555155 -11.687169 21.758543 5.9236526 4.0676384 21.567436 -6.6257133 -33.06117 17.712004 -12.771697 -23.750772 -20.440079 -0.020451784 -19.967367 2.6601365 -0.99665594 26.33076 2.5876372 -10.273359 7.43273 1.280728 -0.99004835 14.528141 30.028465 -3.6878796 -6.4342966 14.530034 -9.798789 -4.9691515 -19.319 8.626833 14.362159 -0.24910009 0.5905437 -4.4855275 4.5952253 -0.27433777 -2.3383331 22.097826 10.911147 -13.838371 14.576773 -4.4743776 14.07056 11.708365 -6.3422537 17.735582 -9.294283 1.3032461 11.955104 -11.613924 -4.961997 24.24789 -8.357774 -7.832818 6.6244106 11.396675 5.5444093 -12.473138 -9.977727 4.529713 -16.104246 5.2039204 8.086732 -11.466068 -18.626865 23.039207 6.6446176 9.245932 -16.619137 -5.9236503 -1.5917482 13.1296835 5.8335924 -13.936638 12.889752 -7.7634068 22.231226 -11.213025 4.443034 -0.20474757 -7.0424314 2.7069056 -9.856792 5.6125507 1.2672515 1.5774906 0.730052 -9.173846 9.251654 -16.394947 -20.222555 -0.38101393 21.02671 12.003727 -12.456463 -14.1658535 -10.432742 16.336767 -17.487885 7.023358 14.464447 -0.6848318 24.50294 -15.947831 -3.6339693 2.501955 16.613363 11.152802 8.942861 7.7718663 -14.339862 -6.699423 16.57542 -32.187782 25.585098 9.089092 -17.864573 14.180093 0.8221601 4.4009576 -26.317446 18.595451 27.208467 7.6614785 14.597209 2.2153828 15.2400875 22.366657 -11.190809 -0.6606318 0.45055065 6.109835 12.328171 -4.5760775 -14.036875 21.849104 -16.729776 1.5805649 1.9539865 5.5280647 -13.967127 2.457911 2.8828342 1.3618578 23.368328 11.192602 18.797024 -9.553034 -24.290092 0.3758442 -17.987343 -2.1900396 -12.975837 -4.9870815 34.024128 12.7330675 -17.40503 -7.798214 6.527888 14.237336 5.628133 -0.6767998 -8.013195 -2.1331656 7.564828 19.10969 -3.027512 6.5863695 -14.099777 8.571206 -16.808407 1.8493117 5.2737556 -4.979284 1.2831272 -7.913496 5.3943386 1.3637968 11.091253 12.539159 6.515952 -1.567863 5.4160924 7.791831 7.3233256 -1.0867803 4.030713 9.758027 8.13178 2.3909566 11.798128 21.066387 14.549858 8.265246 0.8093696 -1.0818126 -0.90576947 14.0442705 4.1264 -6.388767 -14.882262 -11.424584 -2.93537 11.514119 6.880922 -6.7645545 -4.845617 -2.489683 4.75748 -11.029772 -2.1619723 5.9561796 -1.3188806 -18.606976 -14.088145 1.6070349 5.4591217 7.2348266 1.1833789 -2.1310132 11.198472 3.061418 -1.775948 7.2905474 11.231995 1.4773984 -12.719111 -16.627293 -10.262171 -6.040947 -7.6155844 3.1586154 1.1477691 0.14876917 1.1959405 2.141355 -4.348045 -13.086929 6.9122076 4.105628 -6.6242704 8.665198 5.3192444 15.413274 7.4603853 -18.554356 -2.5149662 7.0872483 -16.71256 -0.026046038 -5.904457 -1.6059204 -6.338686 -9.590713 4.3903255 -2.052726 15.895534 1.3404137 0.297509 -3.9930835 -3.6475945 3.427915 23.063583 4.5932217 -2.1765387 -9.176927 -0.7950238 -3.4001372 -11.402656 -11.968271 2.4689457 7.0492954 3.5398662 -20.710443 -21.170702 -8.620466 22.726858 6.724919 0.69623876 -11.451192 30.791182 -1.3801395 -3.4733741 -26.301067 -0.9835781 -8.626845 5.5185523 10.632778	Dihydrodigitoxin is a cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is a cardanolide glycoside, a 14beta-hydroxy steroid and a 3beta-hydroxy steroid.
10889018	3.4267483 2.3873346 -1.3244538 -3.3978064 -2.5259306 -0.3908313 -2.5628793 2.1038578 -0.6139656 5.717256 3.7213807 -3.0281644 0.7415915 4.920836 0.9305123 -1.5092893 6.6536937 -1.7815101 -6.0042205 0.050358027 -1.0347883 -4.420786 -4.3165174 -2.03529 -3.8387895 -0.6657244 1.5450677 9.225895 -0.81565905 -2.4085848 0.36496222 1.2362522 -0.98552513 2.754158 5.6389585 -0.033793062 -0.69514024 3.4556105 -1.1588806 -1.6976229 -0.3335235 0.04505846 4.6812363 -2.8690917 -2.4081001 -1.3718768 0.68140185 -0.8053442 -0.5530289 3.721279 3.5542543 -3.2759519 3.606915 2.421125 1.5376179 3.0228174 -0.6944889 2.0720396 -1.2503284 -1.6882842 4.607987 -2.7754812 -0.8245592 7.577318 -2.384465 -0.1946095 2.1569023 0.8759792 2.7977302 -1.2207078 -0.9864911 1.2737709 -4.7122307 0.49175584 1.5159485 -1.0920489 -1.6790411 4.4393597 3.385117 0.86368865 -3.5401013 -0.19977091 -0.9686609 4.7473564 1.8719859 -2.8959394 2.2474546 -3.4172873 5.408858 -2.6372375 0.8370013 0.8932414 0.5334654 0.72259945 -1.4567298 1.4613372 0.7474102 0.073529355 -0.68107706 -1.2319181 2.1601 -4.5090384 -4.84937 -0.4808451 1.7234694 3.7926283 -2.7793474 -3.6559725 -0.93510765 4.316519 -3.7232504 1.7052904 -0.2752383 -1.2133257 2.0348814 -4.205014 -0.923569 -0.6628381 3.8588543 5.8052735 1.7676988 1.3558254 1.0566163 0.03887693 2.8664918 -6.9761195 4.5461774 1.5423079 -2.157493 4.8268905 2.0509894 -0.6768315 -6.212936 2.370333 5.4864626 -0.12170882 1.8455873 3.4356036 7.232092 5.514823 -3.7323062 -1.3315041 -0.43180496 3.1570323 1.4151682 -6.106811 -3.4048495 3.6811333 -6.721341 0.5489429 -3.274271 -0.099715725 -6.2396746 2.7285259 3.2532158 -1.9568686 2.8246336 5.4508033 5.3183722 -3.570901 -5.306316 1.1298971 -2.4794645 -4.0865397 -4.115942 -0.36348093 3.6940765 3.3698611 -3.2346344 -1.015375 -0.4667467 3.139916 0.14756337 0.020683303 -1.9900336 -2.6396847 2.651819 4.690834 -1.6259193 0.82053256 -0.06330557 2.4090824 -2.9927573 -0.3103636 4.4513946 0.16585183 -4.150254 -0.47340173 1.9193256 1.3504003 4.3676195 4.850267 1.1189908 -3.3623955 1.2016046 1.3015506 4.1016746 0.15832868 2.356298 3.162491 1.5352612 0.2291949 2.7884722 3.7831333 0.12572491 0.32737833 1.9334629 -1.998743 1.5032196 2.4671955 -1.2727534 2.1712756 -1.6008993 -5.262354 2.723414 0.39065588 1.5984125 -2.8309782 0.68840146 0.6637795 2.5821562 0.43077868 -2.4740999 1.3309833 -3.1857152 -0.4475293 -1.9123302 -0.10076168 -0.21806516 2.769394 -0.11621006 -0.26382136 1.5018737 -3.224186 1.6312119 2.470226 2.5152383 -0.87664664 -1.1004809 -5.8199654 -1.110072 1.0457386 -1.1615031 -0.101903215 -3.4559498 -0.18187192 -0.14337741 1.7214706 -2.1054316 -0.46875286 1.4893383 0.9976037 -0.8371029 1.0922258 0.6870838 2.5385268 3.8926103 -3.290427 -0.19426408 -1.0987699 -3.150391 -2.0038774 -3.535998 -0.42360702 -3.7136912 0.6247844 1.161299 -0.078326166 2.9169567 -0.348376 -2.7315085 -1.0003201 -0.936719 3.6241934 2.372046 -0.76585287 -0.8309003 2.1791492 0.5419289 -2.993568 -7.4459877 -0.0049346387 -1.7151612 -0.032562405 0.076949425 -3.786294 -5.2310085 -0.5363618 6.4439416 2.4045844 2.4929328 -0.608868 7.391203 2.3102424 -1.5699608 -6.735487 2.3554802 -0.30138758 0.38746476 4.0197406	(-)-beta-santalene is a sesquiterpene and carbobicyclic compound that is bicyclo[2.2.1]heptane in which the hydrogens at position 3 are substituted by a methylidene group, while the 2-exo- and 2-endo- hydrogens are subsitituted by 2-methylpent-2-en-5-yl and methyl groups, respectively (the 1S,2R,4R enantiomer). It has a role as a plant metabolite. It is a sesquiterpene, a bridged compound, a carbobicyclic compound and a polycyclic olefin.
70679157	5.7557507 10.406943 3.2142265 -14.762046 6.3320007 -13.542639 -4.1483126 11.09059 -10.366992 6.886986 14.388089 -18.30311 2.0562484 0.28909495 -1.6790316 -8.936753 -5.355984 8.003893 -23.599585 1.6759558 -13.896974 -11.945044 -3.309914 -23.400602 -10.790423 15.710529 2.0772238 19.761015 -12.000937 -12.89195 2.3538055 -10.600774 -4.009886 12.04727 17.036892 14.19081 -8.737667 27.471825 -6.836187 13.717428 -5.033134 -16.910458 -4.3150163 -5.290803 -22.534016 1.0288997 -0.5405438 4.121456 -1.1062263 10.415602 16.927525 5.2994456 13.374874 8.3534775 13.167219 -14.996364 4.252454 -0.7455915 -1.3657453 -10.072221 -2.78154 -22.757399 7.605031 24.22037 9.132439 3.2636771 2.479412 -3.0459733 6.059225 -7.1051087 -0.5302836 0.70298207 -12.266159 11.272355 -3.8701134 3.9909246 -8.4824 10.5771 3.9008636 7.4680815 -14.23896 -2.198226 0.45007068 13.315975 3.4523628 -3.6556787 9.810808 7.161929 26.507307 -9.225717 0.9621375 9.643516 11.688424 -4.502268 -1.7793438 2.7368584 4.584221 0.92166036 8.487276 16.310844 12.405302 10.235287 -8.645911 -2.6696017 -16.927126 6.858159 -0.05079764 1.880187 8.791918 20.719286 -14.43289 5.0475492 -19.565756 -2.9323382 7.1767244 2.0196962 -4.9445524 8.57982 12.086006 19.53049 24.929588 7.3483047 -16.225374 2.1137264 8.529153 -35.67231 19.8052 26.837238 0.26059502 13.982055 24.369986 -13.227719 -10.749949 8.689214 14.253129 -4.82697 9.021586 4.1127734 29.386463 -1.3436242 -13.123743 2.182511 2.1965535 11.275469 24.811296 -31.254015 -6.7903438 23.127039 -18.387281 0.835227 7.187502 -1.4124038 -19.02103 6.926887 -9.6836195 7.2576594 9.192839 22.27829 29.29575 -2.1671393 -17.317825 8.466733 -12.691235 -16.41954 16.90139 0.6861633 12.531606 18.094822 -9.165028 13.573726 8.721579 23.83964 -1.5349096 1.6232717 -5.7522516 -3.7270985 32.61502 12.997074 -23.897095 -29.287529 3.0523415 4.3199067 -11.387661 -1.4398932 15.413492 9.5003605 -6.4072366 2.2852526 10.5087185 18.634409 9.502075 27.829498 -5.2359776 -5.4941783 -0.18431243 2.4299908 1.9410615 12.976462 8.39118 2.58742 -12.922325 -2.4653883 6.993096 6.3941274 7.3120375 -11.6745615 1.815656 -0.74578166 5.1018453 2.587131 -6.1352515 -3.7029169 6.3477297 -15.839568 -3.719283 1.5653439 -11.664057 1.0642909 19.05271 -7.1470737 -7.0149693 10.7794895 -9.160985 6.7288113 -34.12966 0.45149696 -12.117401 0.36917996 -11.042762 16.413618 2.700368 6.9739575 -11.053865 -9.861608 6.0923314 -2.1160061 20.920534 -0.92440826 -10.714404 -0.026245058 -2.3140042 -3.6715684 8.31605 -8.110919 11.026726 7.5622206 1.0558944 -4.8014274 -7.2319508 14.293427 10.221989 2.9384809 1.1591356 6.8248353 1.4274116 -5.607426 11.345339 -13.504452 -12.363018 -6.939373 6.3509564 -10.595504 -2.6803985 -9.795611 15.003747 1.2032242 4.7176647 -10.553371 15.692725 -7.7876077 -9.295043 -6.880473 2.7458036 2.8042195 7.7105994 21.652384 -5.478588 -8.2253895 13.082969 -8.562251 -8.080023 -2.5770063 -8.716804 -0.23428777 19.363955 6.8605795 2.8551064 -1.0955762 12.262223 9.371099 18.01117 6.746343 12.946933 -6.5060935 7.1764083 -15.9206 3.189561 4.310045 9.018824 10.150284	N-(2-hydroxydocosanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
9543762	4.368038 7.9605737 4.6050496 -14.350166 3.5819314 -9.550752 -5.5830455 11.160492 -9.815203 5.6822896 10.584453 -15.346461 2.0492811 -8.004847 -4.5849957 -7.7054396 -2.983648 11.472742 -16.940025 -2.0681086 -10.052965 -5.469316 1.7760277 -24.550846 -3.7221038 13.933386 0.33122435 15.088908 -11.405855 -9.836301 2.7452645 -10.24592 -2.677529 10.199082 12.271233 10.377894 -10.892495 27.39514 -3.4824834 14.056054 -5.6740627 -17.016434 -1.3893802 -5.719171 -19.115732 -1.6318904 -5.8827605 7.9163013 -1.6716757 13.761845 13.842958 7.4909377 10.493606 10.291653 9.341523 -14.23176 3.8022835 -3.1969957 0.50192684 -5.202354 -4.641583 -20.82588 1.9643264 23.898233 11.702867 1.4787906 -1.3079593 -2.620993 7.613986 -2.7174678 -1.6917146 -3.27558 -8.6610565 12.323757 -4.718593 0.08125381 -2.2698605 11.670605 2.187987 3.1017807 -13.546563 -3.779235 0.2198125 12.916399 5.1602335 0.04001609 7.725225 7.5375113 23.639297 -11.9442005 5.864788 12.651603 10.3267 -1.8262731 1.8846929 -2.5148082 4.3380976 -0.8443836 11.272056 14.430254 10.8419075 8.884476 -9.463953 -1.3347545 -18.485292 9.789284 4.1653705 2.5849795 6.3503084 17.887602 -7.9386773 11.198537 -14.845311 -3.0545816 2.8245833 -0.9648284 -3.326475 7.300033 11.683928 17.045948 21.812408 7.297791 -14.127926 -2.223745 7.257911 -27.757586 13.696477 20.525402 4.519856 12.12972 21.851078 -13.2827015 -7.5738983 9.364808 14.041076 -3.9464831 8.851783 7.013112 25.757694 -0.6285608 -14.40697 2.324375 0.0830182 8.752642 21.964113 -29.141783 -10.004502 21.40316 -15.512408 3.6200094 7.185576 0.7671292 -12.28746 5.1681833 -11.021782 7.780941 12.641733 20.793709 29.242275 -1.5203415 -19.757755 3.335488 -11.680536 -14.694499 14.309808 2.3800604 12.85848 18.148035 -9.818899 15.244166 9.398222 16.723366 -3.5960755 2.1265209 -5.460027 -1.7066673 26.7322 10.406184 -25.016336 -25.565308 2.6243749 2.2562516 -9.48173 3.544866 13.51504 8.881613 -3.7297714 2.3632345 10.497372 17.389093 4.565708 25.169733 -5.464222 -0.40863693 -1.6582108 1.4640101 2.4802494 14.487436 9.973802 3.610374 -14.4670725 -2.3172739 6.914072 7.9813805 3.7891912 -15.242406 1.9355445 1.3909687 -0.60478544 2.866213 -9.284165 -2.3664982 10.632663 -17.977127 -0.14379776 -1.2208532 -14.4207535 -3.6886325 18.400126 -6.5978136 -6.773166 11.7492285 -10.982137 10.264697 -35.48691 4.7563944 -9.634394 1.6457833 -13.469953 14.1672325 1.223414 4.4319925 -11.74382 -10.442729 1.8110173 2.3531072 23.41908 1.3856843 -9.18805 2.8742886 -1.6898738 -6.186104 7.01326 -5.003911 6.5554976 6.2908697 5.678809 -4.931768 -7.5560207 14.500097 11.540824 -2.5268342 -3.4892368 1.9938266 3.5178015 -6.0136847 11.287185 -15.384115 -12.941129 -7.878413 2.9858842 -11.739817 0.45828152 -8.810889 12.062189 -1.1899421 -0.17702012 -12.983125 14.611492 -6.706669 -10.568323 -7.698296 3.4201164 5.396332 2.2691748 22.783577 -9.136805 -10.348313 14.399562 -7.99314 -10.116116 -2.7423296 -6.249416 -5.3711276 16.801596 8.35904 3.980089 -3.2465613 12.253845 10.260921 16.914948 5.0176406 12.62469 -0.28933132 7.9791164 -15.583787 11.271673 -2.0726402 8.603718 11.1205845	1-hexadecanoyl-2-docosanoyl-sn-glycerol is a diacylglycerol 38:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and docosanoyl respectively. It is a diacylglycerol 38:0 and a 1,2-diacyl-sn-glycerol. It derives from a hexadecanoic acid and a docosanoic acid.
23847175	-3.7523084 5.9774 -3.456204 -4.3100367 -1.6982954 -11.513651 -9.794552 1.4843554 0.42654324 -0.26724845 11.873527 -9.819344 0.45519903 8.93276 7.3542438 -0.10976009 4.6247706 -0.2797839 -17.684902 6.700391 -4.9982376 -8.056855 0.22584789 -9.691272 -0.6626534 -0.91878617 -2.282878 15.814078 -0.107395016 -7.6834087 0.04265684 -7.7428718 8.830391 9.981666 0.96555185 7.5110445 1.7382978 6.489777 3.8527887 -1.7165189 -5.544053 5.1208334 2.0982068 -12.880062 1.7652866 -6.974944 9.5029745 -6.995102 1.3063996 7.3638673 10.463039 -3.4623384 8.78423 7.5852056 5.860192 3.2550998 -8.748504 -4.721073 -6.195395 -1.6577576 -3.5815833 0.93188393 -2.6413498 7.3789654 -4.297245 2.516238 5.0320435 1.8559954 0.54021966 5.1678877 3.903818 6.7528486 -4.079673 0.6720976 -4.6061034 -3.9535387 -12.350596 11.146819 14.956525 10.927802 0.040878087 -6.6049285 0.06384498 1.8746119 2.3290157 -5.5139728 -1.3119628 -2.0280547 15.546481 -2.8230915 -3.4356396 -6.275838 -0.92686236 4.2424693 -0.6521692 2.031298 5.3401365 1.6376557 -6.2898126 -2.8097715 4.3779635 -8.912026 -11.621383 -4.5041375 2.9660652 2.080875 -2.4784615 -9.757022 3.4932454 6.3259325 -3.8292108 -6.571251 -6.410031 -3.3066056 8.6788225 -4.3911314 4.095265 5.071903 1.7437687 8.912056 4.0984983 -3.880747 -4.656913 -2.8572598 9.81762 -13.963002 12.155555 9.961519 -2.2402048 4.4998384 5.4627323 -0.9527412 -17.440449 8.739098 13.724116 9.788213 -1.4869164 -4.1597624 9.643954 11.066675 -3.9924467 -2.6096187 -3.9885182 3.1836116 12.775584 -18.160198 -3.9033036 3.8324056 -10.636426 1.5215256 7.6513395 -2.9270594 -17.468609 1.170799 1.7940183 2.5454693 11.2251425 -1.0476058 1.1818645 -10.421816 -8.140287 0.2420765 -6.0903983 -7.2570705 5.8206654 -6.5784044 17.324776 10.552467 -12.220003 -3.4032192 -0.52011704 5.1275897 10.616882 -0.37250745 3.1336493 -6.602786 8.459844 5.5110836 -7.81444 -0.6534006 5.935226 0.64474815 -12.6327095 -3.8541949 5.1969447 -0.0070491806 -13.965453 7.3539405 -1.6153154 1.947683 10.535085 0.99659836 2.5927377 -0.0040878225 -5.6913624 -4.417913 9.163335 -2.6210048 -1.5012953 -0.23021555 1.0074425 -11.683866 4.324118 6.6177664 0.025139865 -0.34393406 -1.9749975 -0.07265882 6.6477704 4.5059175 -6.2736516 8.487639 4.749981 -4.1854753 9.179997 3.50683 -5.284889 1.2283665 -0.8261154 1.0641962 6.9934173 -9.251487 -12.558318 -1.6465095 -8.320897 -1.0136191 8.289195 -6.588606 2.3807113 -3.4147065 8.886219 14.886753 2.6448727 -4.3680644 -2.0937228 5.527274 0.8069983 1.1470449 -5.6945915 1.4584385 0.940335 -6.2568545 -4.087577 4.3177314 -3.5332818 -5.580234 9.320444 3.6164007 -8.956791 -0.66367704 3.7337978 9.987763 5.137212 -1.0933795 -7.8198113 -1.9917394 5.2510247 -3.8470888 2.6081543 -9.3325615 2.0290265 -6.0479717 -4.8559313 2.7884371 -12.798767 -0.3016219 -5.0730586 1.516804 2.911438 3.6746924 2.9289322 -8.927125 3.3538547 17.520584 15.468445 -10.834749 2.5614967 7.4498644 -1.2251109 -0.5303033 -17.837973 -9.533434 -6.7914066 9.042793 7.2817063 -4.1553164 6.602392 -3.1000473 8.808251 -0.3127166 5.7473316 4.888122 9.408494 -7.5989237 7.4681606 -6.1812215 3.2393887 0.81089437 1.9630171 7.480016	5-CM-H2DCFDA is a member of the class of xanthenes that is the acetic anhydride of dihydrofluorescein diacetate carrying additional chloro substituents at positions 2 and 7 as well as a chloromethyl substituent meta to the anhydride function. It is a member of xanthenes, an acetate ester, an organochlorine compound and an acyclic carboxylic anhydride. It derives from a fluorescein.
46878472	4.3097825 6.2120943 0.033196524 -2.0618875 -2.451487 -3.6421163 -0.9020468 3.4195163 -0.09519605 3.72095 4.9368258 -1.9029624 1.0807532 2.837111 0.32830322 -3.8405583 0.6904609 1.1666083 -4.279367 3.091617 -3.4423623 -3.561031 -3.558382 -2.9653387 -4.6719947 1.0724188 -0.28711343 3.0718565 -2.0744033 -3.4935865 -2.067718 -0.55817676 1.1075938 3.9481215 5.591203 1.9974855 0.6607526 2.7844243 -0.495304 0.2470091 -2.65546 0.83634424 0.6178059 -2.4769368 -2.332789 1.8804854 3.6982875 -2.210436 -2.147111 -2.25095 6.1710415 -2.7293465 3.6538372 3.218757 3.3678665 -0.5628653 -0.30856633 -2.8532197 -3.6465523 -1.5118142 1.3914618 -1.4503127 -0.4280058 3.5040016 -0.9031762 1.3473412 0.93019754 0.38802648 1.7966845 -2.058976 0.8930658 4.140724 -5.4683013 -2.5412755 -1.9005512 -1.7775891 -6.2926326 2.4057646 2.9291613 1.8545955 -0.2979322 -4.214541 -0.10010548 -0.020893984 -0.4996171 0.1757121 2.504207 2.5854592 3.9398992 -1.3546305 -2.624462 -0.04795012 0.5953649 0.10817477 -3.9493217 2.7914941 4.7000027 -1.3304311 1.3341668 -0.42952487 4.3638225 -3.393795 -3.513602 -1.9688715 -1.4342058 -1.128177 0.06760913 -3.6689649 1.5771956 3.9372861 -2.8262455 -0.94156176 -3.2924323 -1.9047633 4.1590004 0.46797606 0.0056147836 -2.2296598 1.8126879 2.4818444 5.3580446 -2.3713934 -5.508235 -0.3270417 3.2582383 -7.0509105 7.229493 3.7488132 0.7857202 3.9102798 2.7536857 -1.1875178 -5.664976 2.1548042 6.063393 1.2477181 4.902632 -0.7367128 5.542628 3.1922069 -0.5995547 0.33841193 -1.3974457 2.9955788 6.027557 -5.1234174 -0.6091972 6.9947553 -2.9636009 1.8025527 2.2654328 0.48221678 -6.7006316 -2.2825267 0.53352535 -0.3066016 4.2154126 4.0357566 2.9969962 -3.819549 -3.1158986 2.2236536 -4.551694 -1.1522784 1.2782583 -4.615147 6.0692496 2.9624693 -3.797089 1.1708434 1.5711634 2.3964102 2.9316268 -1.0784591 0.035837278 -2.3696618 4.254414 2.5338445 3.6468754 0.58167464 0.6092666 0.7674055 -3.7056053 -2.7410963 0.2591268 -2.2573216 -1.6065923 1.3525006 0.32719055 -0.37930447 4.831214 5.3809466 1.4446628 -0.19265231 -3.0402699 -0.31201112 3.2606394 -1.4394833 -2.2789464 -0.31965667 -2.5781708 -2.9623704 3.2848334 5.1891346 1.0145429 1.6570363 0.59704506 -1.0491924 3.1004856 3.8775673 -0.48344785 1.8990699 1.524908 0.3769866 2.3011088 -0.009136006 -0.03566406 1.2520406 3.6702385 1.5419672 0.6677654 -3.753651 -2.3704815 1.3618449 -5.1176276 -3.512911 1.956305 -2.47231 -0.9226803 -2.255762 0.7083278 4.8293715 0.97836375 -1.8246748 1.24859 -0.57417125 2.4291186 -1.942308 -0.0576407 -1.1965512 2.8552444 -2.657329 -2.2412438 -2.334516 2.1213484 -0.8587942 1.2229991 2.5522985 -0.013670556 -0.10892404 2.4477475 1.7587384 1.0349573 -0.20141105 0.43768314 1.4560003 2.3465953 -4.593059 -0.1743441 -3.4413574 0.3087828 -1.6788752 -0.93735605 -0.53368354 -0.49463648 -0.58489835 -0.24893552 0.16839641 1.8779452 -0.03274463 -1.2459869 2.9751616 5.3240623 0.94141924 4.6042056 0.5459604 2.613568 -2.3992286 -0.884078 -0.15687034 -0.2286762 -3.093921 -4.565882 -0.039951175 2.1976943 -3.1604881 0.7214359 -0.6859157 1.4882339 0.17776625 4.451099 0.08953973 3.0530133 -1.5733038 2.323669 -3.190641 -1.7939084 2.9225447 2.80554 2.1233473	2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is a conjugate base of a 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole.
3960	-0.26886702 5.4869094 -1.6566746 -7.0222077 2.9664578 -6.819523 -5.581918 5.0628796 -7.7095013 2.2432637 7.6392813 -9.491046 0.9321857 -1.4480056 0.0947075 -3.9561934 2.1533332 0.8910835 -11.974437 3.8868482 -8.354709 -5.902448 0.5586812 -12.433184 -0.5895252 5.081182 0.90634274 8.167725 -2.9763465 -9.294487 -1.3252227 -5.797522 2.4968944 10.48167 2.7458203 8.202066 -1.1428814 10.089278 1.0061839 6.39374 -4.472432 -5.322379 -0.51139826 -5.579018 -8.196177 -0.3590936 3.1224043 -2.5633724 -1.8978006 7.2664557 7.3240304 2.3675666 7.104364 7.958101 5.167009 -1.6180352 0.44802064 -3.8404675 -3.4340873 -2.350822 -1.4173602 -5.17747 4.7162256 10.224579 -0.6687815 4.071139 2.269214 0.6605259 0.7023069 1.8611125 1.0835289 2.8607492 -6.1002727 2.443186 -4.339507 -0.9247013 -1.335367 3.759751 7.7011776 5.696057 -3.8121476 -4.2733765 -1.4408245 4.723062 2.5209308 -2.5015428 1.5163687 4.4546223 10.765802 -1.2448554 1.1630763 2.8335319 0.7125829 3.4144874 -0.3051745 2.3351283 0.0061790645 -0.40665075 -0.7989251 3.7843843 3.174867 0.7535285 -7.603343 -3.2512584 -3.3117652 2.6650453 -0.23393334 -0.50093305 0.12989159 8.424215 -6.067896 -2.2819557 -9.231609 -3.3732674 1.4736547 -2.719538 2.4735045 7.6531 0.91824144 8.754283 7.739039 -1.7991418 -5.981767 -2.4644 5.920327 -10.184548 9.773566 9.402476 1.0632017 5.24722 12.174389 -3.9381866 -10.794426 9.4409075 8.285555 1.3582953 0.19313866 -1.4870657 12.550264 1.4650072 -4.5760784 -0.7368246 0.09073705 3.5778098 9.095257 -14.754771 -3.7360032 7.4338694 -8.967807 2.1409743 4.899349 -3.1774614 -9.452192 3.351747 -1.8405877 -1.5114193 9.035015 3.387509 7.5174713 -4.9200826 -8.983246 0.11056376 -7.3980355 -6.648989 5.771872 -4.8880076 13.101857 8.958166 -8.073879 2.7555833 0.84520125 5.5238004 4.675598 1.6557679 0.7630669 -4.6941504 12.204636 4.862257 -13.06094 -9.883214 6.6654496 0.8096154 -7.545702 2.367722 8.512599 3.9703956 -7.3427215 4.856266 1.6811385 5.588971 8.87589 7.743165 -1.657933 -1.4697433 -3.7975364 -1.7931504 4.750366 2.8927722 1.5391264 -0.66526026 -2.9808745 -8.15051 3.0893376 4.8275723 -0.17681721 -3.5706205 2.1550589 2.1639924 3.1985097 3.032903 -5.4371233 5.751459 7.625942 -5.3308287 6.658423 0.8145393 -8.960205 -1.910727 3.335992 -1.3934435 0.52817285 -0.6079635 -8.660132 3.4243016 -13.131773 1.3187402 0.78413695 -2.5435913 -3.0873756 1.2068298 3.7194788 5.193295 -4.717678 -3.9446023 1.106664 4.7815037 5.86141 -0.0013185441 -3.4583917 4.2052345 0.8444444 -2.8199453 0.5065619 1.2248212 -0.6764847 -2.9359896 6.246946 0.2611639 -8.412656 3.8148103 7.5784025 2.6939826 1.6463401 1.5860558 -4.2898693 -3.896314 8.830235 -3.5877624 -0.75099516 -6.875637 3.810882 -4.2910495 -2.6757247 -0.2231399 0.118297175 1.4958215 1.0861583 -2.0260952 7.4301243 0.22993247 -1.3147182 -4.534001 5.3229165 7.5464125 9.326113 -1.2800261 -3.184328 2.4100866 1.0225857 -2.2532792 -11.14539 -3.573295 -2.4148476 2.9453132 6.5981183 3.1608098 5.4338994 -2.5964704 4.8728614 -0.088489026 8.860433 3.1736941 6.444428 -5.3115053 4.119237 -8.102936 5.5623083 3.362328 4.7884946 5.150553	N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine is a dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylamine. It is a glutamic acid derivative, a dicarboxylic acid monoamide, a member of benzamides and a dichlorobenzene.
10218311	-3.4390266 5.267564 -2.3830109 -0.23208317 -6.003944 -12.765259 0.30644652 -2.77912 9.488696 7.170517 3.3729634 -4.784407 -8.5456915 16.86954 4.889768 1.3269554 11.84633 -5.2330904 -26.805788 10.263289 -7.3326106 -20.0502 -9.594623 0.2431286 -10.244908 2.970171 -1.5671507 12.511008 2.457148 -9.439564 5.5263724 -3.737065 -1.1930308 10.749075 20.382568 -1.6501235 -5.8617163 10.251118 -6.262057 -2.902365 -10.176463 9.87078 2.0354092 -6.7076464 -1.76025 -8.067507 -0.16899493 2.8578703 2.7282336 17.814531 8.669743 -8.008172 10.800839 -0.9522866 11.629919 5.486202 -7.4536166 9.193974 -7.0947695 0.59421813 5.0627885 -3.9324274 -1.766815 16.038227 -6.076091 -3.6300585 7.413029 11.091808 3.0582724 -8.08951 -7.0468645 2.2017188 -15.253924 2.777883 4.491423 -6.5168896 -15.116082 14.734597 2.7625213 7.881003 -10.766851 -2.2621095 0.14073384 7.1818166 4.2123637 -6.3090296 7.996126 -6.907761 13.931224 -6.9517765 -2.3652966 3.2500048 -1.6345803 1.856902 -5.916938 4.0771646 5.4698734 6.8873043 5.358779 -7.3762574 8.445666 -9.968347 -12.404365 1.7851669 11.943612 7.433982 -1.6612828 -8.764881 -4.809187 8.530362 -10.35446 3.4478745 1.2398763 -5.372223 15.670225 -10.289613 0.86497545 4.0469823 11.036436 6.168486 5.461795 4.769954 -8.8595495 -2.4284475 10.875746 -22.819336 20.117292 4.6281953 -11.696865 11.928953 3.8909712 3.1650262 -17.434032 15.049195 23.246431 5.529125 7.9935713 1.0818285 13.657513 17.973335 -6.019183 -0.9321749 -4.760099 1.696795 12.573478 -4.177758 -8.480075 13.9334755 -14.1742325 -0.8017234 2.70019 3.704038 -17.135315 5.44417 -1.0522449 -1.2767258 18.01635 5.9275413 14.703742 -11.21738 -15.807144 2.8660917 -8.248171 -0.12096612 2.0346246 -1.6260786 25.05916 12.323575 -16.352194 -3.9384725 9.640497 16.195204 4.3820543 3.0274668 -7.6966076 -4.1906857 6.1854677 12.883412 -1.3707017 1.7698212 -10.707854 2.5534124 -11.465254 -0.74551874 1.635778 -8.971828 -2.682193 0.23302901 4.123175 -0.9424741 5.0137496 6.7292476 3.2349036 3.6499994 6.972222 1.0948821 4.2132025 -1.4492681 1.5169106 6.46897 4.0490236 -0.8017424 5.577737 16.230848 5.365857 3.383198 -0.033469792 -0.49319184 1.1844186 6.5202613 3.338725 -3.2730534 -3.5949717 -7.272037 -2.9852514 7.710229 3.2270737 1.7488463 -1.5683748 -4.05202 -0.72269523 -8.126846 -0.48310584 6.5070844 -5.2731957 -11.019498 -9.802399 1.9787282 3.801532 1.1799626 3.8329508 2.1936572 4.4340234 -0.5627908 -3.189412 0.66803384 7.085397 -2.0506728 -10.972619 -9.628791 -6.3009825 -2.45904 -4.8666587 1.3329043 4.2300897 -0.49865165 2.9151862 -2.5761697 -1.8533435 -11.242078 7.525666 1.9006459 -6.3580203 9.402887 5.0239706 8.4318695 4.4366693 -12.056112 -3.1400166 5.0625305 -12.355838 -1.5085042 -7.4227185 -2.4790735 -3.5992203 -1.192949 4.7471933 0.12804918 9.78012 0.47055674 2.9772255 -7.6038704 0.7261595 0.93950474 10.737917 3.9194112 -0.43061537 -2.7634 3.3242729 1.1528916 -10.044079 -5.434537 -1.1389928 9.2106695 4.678935 -10.526989 -8.8610935 -4.7558336 13.607297 4.552438 -0.2528809 -10.2292795 20.276663 -1.4589593 -2.8223097 -17.60696 -0.9101966 -6.6616063 1.6005387 8.681677	3-O-(alpha-L-oleandrosyl)erythronolide B is a macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
53239762	2.0483394 8.567284 0.45843655 -3.6201127 -5.5276446 -11.822632 -3.7847269 -0.4649173 3.7861493 7.440521 9.909034 -7.71794 -0.79939276 10.723619 5.6669507 -4.347459 10.079058 -4.469881 -19.338755 6.910312 -1.6583114 -14.363443 -7.7237473 -3.1422029 -9.1111355 0.38571063 2.7445672 12.313575 -0.96072716 -8.686126 -0.52339417 -1.605182 0.4413685 7.847873 14.02704 3.4588294 -1.9253422 7.093876 0.90428674 1.0700948 -5.225105 3.8589685 4.0870433 -5.027156 -2.2225637 0.9813113 -0.09376929 0.57103825 -1.5583744 9.130438 9.177317 -4.1891527 4.4179707 2.5866654 6.4739633 4.708316 -3.721681 5.6132107 -1.7872943 -2.0645633 5.4776235 -4.4783053 -2.7519956 8.535582 -6.011324 0.43004197 4.5538807 6.1693974 0.33851177 -6.881238 1.6279582 3.299258 -10.944501 1.3346022 1.0902443 -3.9831908 -10.084608 11.486167 3.2493918 5.9869323 -5.2308426 -4.5147657 -2.9642658 7.736048 2.5107052 -3.9723303 1.8817095 -2.86478 9.913695 -5.1391554 -0.010664135 -0.7594345 0.94655466 2.5326464 -2.9800847 1.2851835 5.863122 3.1087356 -4.3492084 -2.20986 5.530807 -7.6774707 -10.651855 -1.3704827 5.5072865 4.7578354 -1.2911195 -4.742673 0.791437 5.04067 -7.2735586 4.4856825 -1.203323 -5.6503634 10.067767 -5.6761274 -4.27357 2.6326013 6.194103 8.896918 6.1751685 0.73233265 -3.6286848 -2.3300264 6.315869 -15.812903 11.949471 5.8284903 -6.6763816 8.558592 0.7516043 1.2291427 -10.8223715 6.0883937 15.061587 4.2484007 3.6494067 -0.72512925 13.778634 12.851335 -4.2597246 0.48041236 -0.68405986 3.6145563 11.603658 -11.7660055 -9.092498 8.487291 -6.9276123 -2.0538933 0.5893857 -0.06822911 -11.615519 4.1465607 2.6568484 1.0468255 7.7614007 7.3967905 11.814508 -6.8660436 -9.934969 4.9758325 -3.6382947 -3.440016 1.5599812 -0.23557837 16.870504 8.107369 -9.517509 -2.258158 3.4861748 11.590193 3.308252 0.933325 -3.3000863 -1.2419876 7.6485844 8.454582 -2.4448907 0.87884694 -4.9234285 0.55231565 -13.119452 -1.4282848 1.4229988 -2.0936608 -7.687814 0.5497099 0.029520234 -0.58140844 8.066983 6.795736 3.9378715 -1.0611689 3.8380628 4.112188 9.25354 -2.2206206 2.219384 2.807623 1.0347804 -0.32389614 3.4534743 9.514555 1.7917627 0.01937529 3.075633 -2.2458534 5.1278777 5.09908 0.87197065 2.2882752 -1.8029017 -6.06708 2.4563048 1.4070681 -1.1825428 -0.53855985 3.1738057 -0.32525617 1.2909273 -0.31939915 -3.962746 4.0130167 -3.8583705 -4.1285057 -2.2958214 2.1873865 3.8214908 2.4969308 2.5241838 5.1092305 2.1380022 -3.7293744 -0.47436598 0.16738752 3.8057718 -3.2328365 -8.854405 -9.81232 -4.0242276 0.1846133 -4.2811146 -0.008805931 0.34224552 -0.45185658 -0.8789944 -0.4407383 -4.3016915 -1.6202718 3.5763645 2.5378754 -4.569646 2.6754198 2.506947 4.12316 3.0940099 -4.8028708 -0.89050066 -0.923182 -6.0532727 -5.6374445 -3.366931 0.8999102 -2.7457209 -0.76495326 7.4815726 2.5490737 5.145953 -3.4056513 0.74881613 -1.4273926 -0.15836994 7.4137836 5.7238426 6.406625 -0.45096064 3.0921795 3.6299243 -0.48608753 -9.098589 0.6839359 -1.424463 2.1168003 4.320336 -3.7844706 -5.673648 -0.052303866 8.914246 5.5225987 4.7694316 -1.5942386 12.345209 1.9100692 -0.75046825 -10.936735 2.0288153 -1.4842378 5.1623015 5.437338	(S)-2-trans-abscisic acid beta-D-glucopyranosyl ester is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. It derives from a (S)-2-trans-abscisic acid and a beta-D-glucose.
656867	1.5866406 2.259041 -0.40867493 -2.6795106 5.7085166 -1.9737363 -1.4288238 0.77875394 -3.0883198 2.5402377 5.7742267 -5.6526814 0.54806376 7.3667316 0.35797924 -5.6313844 -1.4991319 0.89728856 -12.131011 2.0869064 -0.3123467 -4.742443 -1.4221925 -1.1413733 -4.5122085 4.500015 -1.9960601 7.4275994 -2.3317049 -7.999167 -0.70026493 -5.964595 -0.95931 1.9358505 4.8435407 3.5455909 -1.6850816 13.282896 1.637981 5.6802626 -3.5987768 -1.9154466 -4.9804196 -1.8805044 -8.0557 2.7554662 4.4797683 -2.624815 0.15086825 -0.12130967 5.538119 -2.61247 6.4670134 -1.8815742 6.850891 -2.5969818 0.6020576 -0.3716142 -2.643536 -3.6651611 1.5917214 -5.876236 3.2092671 4.8130717 -0.59694785 4.244981 0.9455717 -0.06533263 2.5579858 -3.0902162 -0.5335386 1.8317143 -5.120031 3.7721636 1.8073034 1.5208601 -8.010679 2.7803688 2.8415568 6.4203115 -2.8400693 -0.73815966 -3.205407 3.872096 0.25206566 -2.1430922 3.6957161 4.217272 8.834226 0.38904315 -3.7091022 0.6470859 4.258641 -0.29663152 -3.4935508 3.1056628 6.1193724 0.6074207 3.279378 2.9603543 3.5239182 -0.6970377 -0.40865707 -0.38734674 -9.94786 0.90093297 0.07998664 -5.8551955 5.207438 7.8993573 -6.849865 0.89101064 -7.6175647 -0.6810079 6.106205 8.697795 0.46392727 2.3774476 -0.300031 3.7143939 8.014743 -2.4292574 -3.9583478 1.0097989 -0.0135012865 -18.236265 10.102922 10.366505 0.3140937 7.7574944 5.1606984 -5.0514913 -3.3605642 1.7450693 3.6528175 4.9035454 3.4794497 0.9707724 10.643471 1.5022229 -5.9890747 3.9608035 1.0100844 1.2638111 9.817341 -7.9049497 0.42227095 6.6886854 -5.891556 0.8051596 4.175985 -1.00562 -11.805699 1.1245776 -5.4901958 5.8468385 2.6480372 6.3240905 11.561394 -0.91369873 -4.909267 6.9147234 -5.084151 -5.46143 7.597328 -3.0706058 3.4623752 9.601654 -1.5725338 6.53263 8.948594 9.602682 1.6846406 5.7930036 1.023203 1.0705941 15.020701 3.5863476 -7.426542 -7.820618 2.8655822 1.3015556 -5.4744353 -9.425187 5.427385 1.7604716 -9.87423 5.507103 0.26053435 3.6845675 9.970765 11.501541 -0.07488941 -1.8103372 0.110557325 -2.311162 1.3192962 6.391062 2.8058958 2.635746 -4.498438 -2.6418083 0.764207 0.5721025 4.1568403 -0.46472475 1.0858539 0.55861497 3.7850695 4.6915193 -4.635752 0.6458279 0.60376966 -3.941554 -1.4652952 3.0585182 -2.4651215 3.5958717 6.7506614 -0.36085653 -0.2407667 3.0728583 -4.2820005 0.45862222 -8.730525 -3.9076374 -3.4870753 -0.11581817 2.3852308 1.1424223 8.441242 4.9938145 -2.3729024 -5.0474176 4.418239 3.1249676 6.655252 -0.33037737 -6.2115746 -0.8141859 0.04873521 0.21224529 0.91833735 -1.7439104 1.3158567 -1.4395305 0.3379016 2.3334825 -1.8131026 1.3743198 0.20872262 7.4196405 2.817152 2.074523 0.5334159 -0.33787286 3.5342762 -2.5455909 -1.1241993 -5.0824914 5.0739717 -4.6080537 -0.8328717 -5.506404 8.716214 1.3853526 -0.024165362 -4.0250173 3.4405484 -0.61688703 -3.576105 -0.04655352 7.140603 5.835531 5.9251404 3.5371404 -0.73633915 -1.8923439 0.64593184 -4.522737 -2.2067087 -2.852153 -3.901587 1.6740816 4.56264 1.0081066 5.263021 -2.5740995 1.2777152 0.73372495 8.422124 2.8558445 6.678715 -4.5419593 5.6930213 -8.460746 -4.154098 6.1501656 5.609888 2.6708999	Succinylcholine chloride dihydrate is a hydrate that is the dihydrate form of succinylcholine chloride. It has a role as a muscle relaxant. It contains a succinylcholine chloride (anhydrous).
6329075	-0.5096288 4.2129827 -1.325634 0.021795504 0.41160578 -2.1968882 -2.1502798 2.1339943 -2.583183 1.7017789 2.5486677 -1.9372452 1.8352456 3.2880704 2.911588 -2.8217585 0.5856074 0.24069053 -4.5615187 3.4532983 -3.1276379 0.09016168 -2.0621638 -2.2556636 -1.2576447 0.21849832 -1.8223053 1.6166742 -0.014231965 -4.106059 -1.8598434 -0.48078126 2.2979083 1.7815588 0.7245649 1.3055494 2.5773885 0.65986365 1.5723585 -1.1784672 -1.71614 1.3512307 1.3936253 -1.3988732 -2.2017467 -0.113467745 4.5581694 -2.3815246 -2.094978 -1.410814 4.324596 -1.1597942 1.1941344 1.2892168 -1.3356848 -0.91312134 -2.5833135 -3.8026416 -3.2853882 0.40974176 0.1414837 0.80126965 0.23767178 1.5469123 -1.0751953 2.9746313 -2.7378304 -0.25432733 -1.8378091 0.19464743 -0.76773834 2.2744994 -2.0074606 -0.59459704 -0.8008814 -0.118073314 -2.7931855 2.354312 1.9609089 3.9028516 2.2329834 -1.72338 1.4297976 1.3402262 -2.7146878 -0.61090326 1.9469872 -2.151001 3.095748 -0.6523226 -0.5449392 -4.0813217 0.22213474 0.18690014 -0.04521368 0.9435148 0.6115835 -1.5288143 -3.5825486 -0.41693583 -1.6469278 -1.0477769 -1.6551415 -0.027140781 2.1470027 0.28963 2.5271044 -2.4232538 0.37631792 2.2323403 -0.3998956 -1.5095904 -2.3759751 -1.7372264 2.3503857 -0.13629916 2.4815857 -0.34066045 0.46494186 3.2123163 0.42209995 -1.3400736 -3.694246 -0.51098305 4.1714725 -4.6806545 2.7164536 2.168969 1.8727849 1.4653035 3.6956403 -0.8968703 -4.353356 1.3943416 4.178661 1.3246117 -0.44477844 -4.3849244 0.22479424 2.7528408 -0.48454955 2.0908148 2.5381167 2.5670564 5.866054 -1.3102729 -1.574312 1.5602944 -1.9530951 0.75385207 5.6528635 -3.1964717 -7.029723 0.3834597 -1.6678512 -0.30248383 1.6199524 -0.1526644 0.5997399 -4.8872137 0.76321065 -0.73655075 -3.7420068 0.7945058 2.956802 -2.576798 6.9160566 2.5498035 -2.039556 -0.8311526 -0.36315003 -2.3737588 3.4364798 -0.0495345 2.966278 -1.3605608 2.2988057 -1.139607 -2.4149952 0.6827861 3.4070976 -0.09778078 -2.2247865 -1.9113576 1.9177207 -0.08437435 -5.1255207 1.7498837 -1.1549051 -1.396475 5.934746 -0.05457485 -1.0451555 -1.3000795 -2.0893414 -1.1226481 2.6778326 -0.21798792 0.21148229 -0.5130038 1.852095 -5.687772 2.0593495 2.0808995 1.593572 0.5015557 0.9670532 -2.5249925 3.4032145 2.1812377 -0.50808215 5.1325536 1.9946101 1.4974163 4.2677107 1.3123077 -1.5471442 3.8375478 0.26973677 -0.8130097 2.815512 -6.538794 -2.383801 -2.310482 -4.305749 -0.17711067 2.346168 -2.2888424 1.9700071 -1.9422874 1.7086116 5.4223194 2.1495843 0.14464134 -1.2325913 -1.2367322 -2.758868 0.586115 0.8275306 -0.42917284 1.1393969 -5.5278916 -3.1561573 0.4828351 -1.5274152 -1.6322128 2.9512043 -1.0161982 -3.3812413 1.1289101 0.815147 3.447969 4.721201 0.21123867 -0.81209946 1.3401736 1.1134831 -2.5373292 -0.84180236 -3.7495937 -1.558754 -0.7687921 -4.607071 1.6567246 -3.1394844 -1.6655204 -1.5439839 1.1247572 1.4223214 2.5465794 0.88714826 -0.11255162 1.679171 4.292838 4.682127 -3.2483895 3.4562032 4.0061064 0.27706778 -1.4946945 -1.615302 -4.9115443 -3.8450608 3.9474046 2.958901 -1.9810451 1.5101606 -0.27522323 1.1743289 0.2477138 0.7701993 0.40532616 3.1227334 -1.7418845 2.762439 -1.4242117 0.43002063 1.0479985 1.2173399 0.6018481	3-phenyl-5-thioxo-2,5-dihydro-1,2,3-oxadiazol-3-ium is a member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is an organic cation, an oxadiazole and a thiocarbonyl compound.
25112053	4.0843725 13.03984 -8.323149 -1.0183127 -5.41461 -17.7321 -7.866897 2.4572337 9.175305 6.9571676 9.652581 -9.460143 -6.7026925 26.418577 6.591241 -3.5546 16.032858 1.2410504 -33.1153 13.580305 -9.96672 -21.968084 -13.266789 -3.273166 -9.141066 0.3812382 -4.586799 21.53138 0.29411244 -10.774528 4.058453 -2.242202 5.8023443 13.885725 20.760048 2.3593204 -2.8701704 10.775645 -5.1768236 -7.4767666 -9.390581 8.838737 7.464825 -10.194484 -1.1566731 -10.185537 9.8756485 -6.6192346 1.0801703 15.343186 14.478462 -7.812087 12.5441065 4.768434 7.27773 7.1178603 -9.115065 -0.6787329 -9.167492 0.92086977 3.5423322 -4.0997477 -8.84457 13.762547 -7.9166183 -2.283387 7.5096893 16.86689 -0.054346085 -2.7897677 -0.82311416 3.4312308 -10.716052 2.5053189 4.565565 -9.853277 -19.081532 22.368986 11.87189 17.91966 -13.409273 -8.854899 1.0518796 7.3322 2.712088 -8.793837 6.5432568 -10.610059 18.636118 -12.44093 -2.2623615 -1.7076269 -4.3445396 1.5703764 -7.6740103 4.1285005 4.077031 0.90116864 -2.511082 -6.844858 3.9838226 -17.337486 -20.763142 -2.883546 19.532833 7.80431 -2.7214968 -12.741247 -5.2439847 7.2077775 -12.059466 -1.1269047 2.4237094 -3.0021517 21.342829 -10.6544485 -0.38567144 -3.1918995 16.26397 12.213819 10.209091 3.08828 -15.787441 -6.2952704 21.036713 -28.185644 26.232853 7.9552402 -12.816457 12.00206 7.116005 4.1906486 -24.69772 13.516584 31.851261 10.132752 8.571742 2.018087 9.48102 26.188175 -5.745146 -5.378813 -4.1468225 10.136016 16.92636 -4.429916 -12.21852 14.847799 -18.90213 -0.26701716 12.688145 -2.5394945 -27.053812 4.9730415 -3.6023872 -0.8048435 19.582779 6.9540124 6.592392 -15.434266 -15.915425 4.1022215 -14.5731325 -3.7024794 4.5043135 -8.458381 31.278786 13.968349 -15.077675 -10.199266 1.7606146 10.448446 8.644506 -3.8351877 -5.6641245 -4.518034 9.099644 8.652202 -1.3785479 10.519095 -3.594111 3.462536 -18.129095 -5.4879303 4.1115494 -6.8936095 -10.368726 2.530107 4.3739676 -1.085205 8.495853 6.2272735 3.308445 1.8013645 -4.836761 0.6508469 8.578808 -4.607024 1.5256505 5.9905715 3.1634967 -13.737815 6.74024 18.64165 11.168474 6.9434357 0.12975718 -8.397343 4.9503746 5.0201473 1.9227707 5.516025 -4.6469383 -6.964676 -0.1281528 7.2860923 5.356012 1.6907406 -2.8007257 -5.800413 2.6817074 -15.330032 -4.3253107 3.7842288 -9.5516615 -11.972632 -3.547126 -7.7590957 5.09961 -3.7290373 6.6530757 9.349979 12.416535 -2.8323567 -4.585185 2.1807969 7.2649508 -1.7683241 -7.917616 -14.98667 -7.2549253 -16.209967 -15.623758 1.0986742 3.1950564 -4.8544044 10.13634 -1.9617922 -6.4964213 -12.000337 11.492038 11.016511 -0.17278647 4.524277 2.3493137 8.350473 12.006696 -17.004837 -2.095791 -3.7079332 -12.175361 -7.402825 -11.357859 2.9691415 -10.438582 -6.140522 5.558942 -0.24346082 10.823961 5.8022733 4.72436 -4.172822 2.5368645 11.279283 23.331608 2.4109027 7.44858 1.4271483 1.0337659 -2.2025294 -20.81657 -14.888913 -5.861594 15.656234 9.025999 -16.017078 -11.468986 -5.663611 21.786518 4.476967 -1.6814427 -4.100777 27.098845 -2.7213666 2.9129143 -20.874771 6.215618 -6.705287 0.19478676 15.776213	Moromycin A is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent. It is a C-glycosyl compound, a glycoside and an angucycline antibiotic. It derives from a tetrangomycin.
71728366	-1.15127 3.854083 -0.57946223 -6.507733 -1.8429608 -8.633437 -0.06552951 2.7107663 -3.0103576 0.4761881 2.4704638 -6.340812 0.44732073 -3.458274 -1.6422496 -3.6448276 -0.4868601 -1.6368464 -8.03675 4.9294124 -6.131699 -6.503618 -1.9398023 -6.533925 -3.238357 1.9021505 4.4431043 3.2739253 -3.1533184 -6.403447 0.16507131 -3.1937652 0.4816113 6.6304655 2.7497706 5.4795036 -0.9992425 5.281387 0.28044656 8.845953 -3.8086042 1.390386 -2.1659608 -0.8926362 -8.086612 0.28899682 0.4069463 2.0616221 -2.5472758 5.421714 5.5636806 3.166035 0.431301 4.618429 3.8688884 0.03547929 4.6066837 2.1508272 0.059383646 -3.7487483 0.26402766 -4.739846 6.595208 4.509859 -5.5449643 2.9691749 5.5377994 2.8831623 -0.46874487 1.2681293 1.9251211 5.722094 -6.320684 -0.10825401 -2.984737 -0.9779395 -4.539545 -0.6656342 1.1842147 5.5596423 -6.751386 -5.1972 -2.8337903 5.5756183 4.8719845 -5.022249 -1.1057522 4.0478177 4.7011175 -0.057780087 -1.9162276 -0.7060858 -1.0401586 5.0532165 -0.34061238 2.4021034 1.0494217 -1.2976253 -3.7390473 0.83059096 3.2142375 0.59876364 -3.8646517 -4.2911334 0.24023704 -3.4518437 -4.57456 0.95043045 -1.6650199 3.9725647 -4.2593546 -4.2957263 -5.3627634 0.8290274 1.8409059 -1.9875199 1.6481507 5.254957 1.0698335 4.771747 1.820559 -0.6795663 -4.651406 -0.97185874 2.3707955 -4.991222 7.7801423 7.918459 -2.595311 1.5873727 7.422946 1.4586982 -5.2461286 4.362825 6.2743416 -2.3693252 -2.482595 -0.39253086 12.1304245 0.008240238 -1.0130242 -3.063919 0.41611516 5.2168574 7.788718 -9.669595 -1.8851562 4.3101916 -4.178731 -0.14301696 2.137642 -1.324737 -5.2514305 2.968149 0.14104018 0.7116475 7.198039 4.30758 5.816445 -3.4555354 -8.236858 0.18852074 -2.31484 -4.857045 1.6678104 -6.28819 10.386995 2.9853568 -3.8967059 0.21551809 -2.6485221 4.6231136 3.6696277 1.4694071 -1.046905 -1.4822431 10.3220825 8.229646 -7.2313123 -8.91288 4.25839 -2.9837747 -5.4927993 3.3610287 5.535671 3.0714734 -2.9423146 0.6186034 3.9402905 4.894501 6.7606425 5.340441 2.5705624 -3.882668 -1.7461305 1.2348626 5.3505135 2.927571 1.6266748 -2.4549618 -4.8317175 -1.4651173 1.9250605 4.886756 -1.2674494 -1.9018632 4.7729025 2.6908681 4.729531 3.6559367 3.3705723 0.73825 0.44508654 -0.60763645 3.469249 2.5392647 -6.478695 -0.746089 4.0755258 0.6416206 -0.3420775 3.9290323 -3.8525183 4.2528224 -7.2604814 0.74978846 -2.6187174 4.4560404 -5.9435434 4.0653515 0.41829965 2.786878 -6.733353 -2.7964022 2.8867779 1.5923787 3.7018023 -0.26184827 -2.3513377 -0.45805275 2.461721 1.461747 -0.78691244 -0.21101686 3.1706393 -4.2791743 -1.5542061 -1.1994983 -4.7855067 0.5601214 7.9302526 2.3716712 -1.9526536 3.4758914 -2.8944886 0.32528344 6.5716014 -2.454176 1.9892015 -0.3325637 1.4712793 -6.291839 -1.0694369 0.15480658 0.5297965 1.6182884 4.07503 2.713449 5.260709 -4.2381687 -1.3893741 0.7881187 2.8246062 3.6066732 6.223889 -0.9136463 -2.0347245 -0.7001406 -3.1369689 -1.2250856 -4.4898396 1.276107 1.6439157 2.1525977 5.3604155 -0.9429695 0.14063561 2.0193334 3.4040225 -2.789849 9.608579 -3.3125286 5.349413 -4.449487 -2.6464763 -7.76995 -0.15986776 -0.015158601 5.447575 3.3391707	Thr-Asp-Gly is a tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine, a L-aspartic acid and a glycine.
121232665	1.518523 5.8985305 -0.3279311 -1.4192221 -2.6746962 -1.8711084 -6.2765784 -0.21662487 -4.6510386 4.6909585 4.432225 -2.731917 3.136685 3.2124228 0.3092291 -1.9805883 3.3217819 1.2348788 -8.79431 3.008574 -1.3366594 -0.43428203 -1.208293 -4.213419 -4.5827236 1.6342981 0.9531552 5.9298167 -3.32898 -4.5480013 0.28870437 -2.198986 -3.5103054 4.082686 7.098188 2.0432248 -0.87692016 4.3176675 -1.0795795 0.87446016 -0.026157051 -3.7264147 -0.016559452 0.09289688 -4.4835253 -0.76412535 -0.11851563 0.038797557 -2.0428119 1.5531509 4.9634233 2.0599995 3.4758463 3.2499356 -0.046686538 -0.39719787 0.63222545 2.0172534 0.10660264 -3.2370894 -0.5019468 -5.289527 0.21822144 7.298857 2.0785384 0.32840887 2.2274847 -1.6713115 1.443192 -2.154982 3.1023877 2.1094666 -2.8922215 0.4399457 -2.1014984 2.040049 -3.0802605 3.3207772 2.7140963 3.5072148 -1.4900934 1.0641258 1.4198155 6.80621 -0.22088216 -2.2459457 0.27502376 -0.30307195 6.069689 -2.6402237 -0.09640989 -0.6346317 1.5399195 -0.61744213 -0.3777398 1.6777123 -0.60521424 -0.68120927 -0.5076086 2.471548 3.816746 0.46206674 -2.694669 -1.0252938 -2.8118906 2.3280709 -1.0587211 1.8271022 -0.14837687 3.3671696 -2.8665648 -2.0370839 -5.4858027 -3.499452 -1.0236768 1.5439597 -5.0074105 2.8865657 2.6072009 3.7436593 4.5169005 -0.51613 0.18668348 0.55487025 3.9980369 -5.7934384 4.2838492 4.842376 -2.4234483 2.7803109 3.8189971 -4.1581774 -2.3477457 -0.4623927 3.2986648 -3.7988663 0.515766 -0.07756406 5.024282 0.18277478 -1.2845109 0.22279207 3.0186825 2.4481404 4.0696826 -5.3661942 -2.4762676 3.5361526 -3.942657 -0.0817239 -1.5261751 -2.797117 -5.15603 3.328663 1.3702183 -0.20763613 -2.1323686 6.348857 4.9254823 -0.3030268 -2.3123817 3.4525945 0.41484922 -2.0896862 2.7456 0.7499755 2.1510873 2.7659895 0.64639413 1.6870195 -2.2162209 4.9749246 -0.43034562 -2.006652 -0.2473557 0.4335339 6.7879467 0.987513 -2.4253802 -3.3674254 -0.08923432 1.780342 -2.0606565 -0.34113055 4.1922817 1.1800492 -4.469656 -1.1611238 3.6940963 3.3061104 3.6282883 4.927576 -0.8129682 -1.9608951 1.9996363 2.904817 3.3805177 1.4827161 4.310987 0.1698479 1.6459283 0.68462485 1.8428916 -0.798083 1.7146914 -2.0454018 -0.59078157 -3.9716444 2.991988 -1.9109468 0.50380933 2.736513 3.087728 -2.6145134 2.0004537 0.7605243 -0.013287239 -1.7060266 3.3016412 -1.1666299 -0.49721164 2.6898491 -0.022983056 2.3212907 -7.7010813 2.175976 -3.9553235 -0.22271241 -2.4664226 3.818532 1.1064498 1.6609278 1.6775455 -2.7778072 3.155908 -1.317518 3.463707 -1.3297101 -4.2621665 -4.4846873 -0.17351203 -1.5277528 3.4467556 -3.505166 1.1164181 2.0905719 -1.5024604 -2.2415166 -3.050417 3.9983954 2.7636209 1.9913635 0.9288962 2.7280447 2.6234593 -2.6361976 5.317333 -1.218795 -3.1894536 -1.9704466 2.6464698 -0.44118607 -3.5287106 -4.4014835 0.6578218 1.0081421 5.3843064 -0.4771918 4.306588 -1.6568794 -1.2834687 -1.6705383 -1.5739118 2.408556 2.3089712 3.274105 0.6082803 4.1566453 3.470651 -3.2603495 -4.505583 0.6360487 -2.6306257 2.7580848 4.0815187 2.5554838 -2.0886893 -1.8697827 3.590337 3.1031206 2.5051374 2.1731787 5.1780825 -2.2982771 0.8872491 -1.90283 -0.4754183 2.09595 0.89817923 1.2190919	(8E)-undeca-1,8-dien-5-yne-3,7-diol is a glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is a glycol, an olefinic compound, a secondary alcohol and an acetylenic compound.
86289128	8.07607 17.849346 7.149186 -13.506609 3.485205 -22.115417 -4.373717 13.126862 -2.3941274 9.631545 14.457721 -16.4587 -1.9452276 -0.4994074 -1.2230686 -9.453488 1.6938992 8.803346 -29.690939 5.4317226 -15.757576 -14.267324 -5.3638315 -24.751524 -13.095611 14.899016 1.5982997 20.081373 -11.54483 -13.581438 0.85087943 -10.005808 -2.0422125 15.131798 24.755829 10.706659 -8.399441 30.36772 -3.5406163 12.741576 -12.4037285 -14.343581 -4.5355306 -8.845954 -22.31389 2.181083 -2.5232234 8.175626 -4.608723 17.68871 22.922596 5.178591 17.625921 10.813847 19.310425 -15.012376 0.47403103 0.0230183 -5.9070816 -8.29358 1.3371605 -24.295347 2.728188 27.21805 8.650013 2.9716713 2.509087 -1.0647224 9.924005 -8.629642 0.4973284 0.8705225 -16.758877 13.457841 -4.023115 -0.19886467 -14.217883 16.87709 4.1456203 5.022118 -15.428088 -9.272368 -2.2046227 12.123404 4.2675376 -0.60634243 14.257675 10.09746 27.28869 -13.547827 4.262903 10.158969 11.709738 -2.3735168 -3.2574358 -2.5471551 13.879546 -1.0369229 13.715577 11.167957 16.976013 10.252245 -16.704071 -2.7649612 -15.310646 8.024655 3.8447285 0.10537146 9.849142 20.737823 -14.900551 9.782956 -14.559487 -2.4504085 11.099541 -1.3834115 -6.7090707 6.939574 18.49045 19.11531 29.552084 5.64482 -21.883646 -2.4527879 11.445492 -38.916443 23.684565 27.51345 -2.3743608 19.944006 22.186687 -10.304211 -14.037099 15.71958 26.123411 -2.0777042 14.918498 3.0516274 32.63285 8.0491295 -13.772734 1.487165 0.36182967 10.523104 32.459606 -32.64621 -10.278903 30.688866 -22.320242 3.581808 12.832082 3.6391118 -21.042933 3.1391928 -8.5722 10.832114 21.578243 26.596504 37.747623 -5.2444553 -27.78128 7.8010874 -17.343582 -13.962798 17.17631 -2.532418 25.22109 20.458454 -19.296831 13.454267 15.59137 24.337065 1.2251939 0.5752344 -5.7373037 -2.0711746 32.53225 14.584481 -18.0288 -22.391521 -3.056145 4.998466 -14.110367 1.1281326 12.630567 5.5315943 -0.4363682 -2.016201 11.298841 14.636298 6.9503975 30.699621 -1.2219832 0.71398455 -3.0868537 4.7427154 6.0049486 12.927481 5.4854617 3.5912113 -16.193792 -3.7027051 11.36459 14.668097 8.480582 -10.008726 1.3458438 2.4101348 4.8581953 10.195619 -8.219508 -2.9953823 5.262783 -17.050896 -3.6320674 0.23026207 -12.180118 -2.3205988 24.314152 -8.030807 -9.524411 8.387362 -11.654622 14.153357 -35.268013 -3.2114258 -13.173926 0.7556315 -9.897617 12.58284 2.7011342 8.390996 -9.259772 -8.979702 1.6410571 1.2365386 30.712366 -3.2894015 -13.247151 -1.95743 -2.2412047 -4.914087 5.5615106 -7.659229 12.985566 6.551834 3.297075 -5.758186 -5.659749 13.0704155 12.990612 -1.7271911 -4.329238 4.6474223 7.350171 0.3543404 10.523346 -22.73547 -14.592044 -4.8843317 1.5091827 -11.998138 1.7035625 -9.513776 15.162231 -2.6856465 2.8407264 -10.000529 17.865444 -8.392273 -9.648762 -3.4581826 6.6705036 1.1022283 11.535119 30.054749 -7.6393843 -17.31198 16.94564 -3.4303107 -4.21909 -6.231349 -9.933377 -5.3122587 21.224266 3.1394906 2.8749092 -10.03702 14.286493 10.346379 18.366528 2.4858556 19.551258 -3.058756 10.392636 -18.808748 5.793944 -0.3673278 11.936657 12.664463	1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.
23615309	0.8718748 4.672775 0.5004387 -3.6665943 -2.4157772 -7.1569324 -3.5736163 3.0320191 -5.035535 3.942038 5.482884 -3.0772316 2.349573 -0.538273 1.2396188 -3.3684816 2.0165381 1.3628951 -5.014229 3.0564094 -2.960377 -3.0809233 -0.7177606 -6.0961556 -1.2276802 0.64986736 2.0053039 6.392313 -2.4710743 -5.0965605 -3.6343753 -4.136731 0.84955615 2.098306 2.0057113 4.3788447 2.3434265 2.9077325 0.7327992 5.302744 -2.3812666 0.8484415 1.5836561 -1.5212864 -3.5833635 0.44315583 3.0162342 -1.585138 -3.7359793 0.6111624 7.2274537 1.2549502 2.3128102 3.2670689 0.4360965 -1.1036785 -1.7470353 -3.0591185 -2.0801268 0.067078635 1.1169662 -1.2915925 -0.6131274 1.7699854 -2.1103754 3.2034676 0.7843406 0.59665036 1.3274161 -0.3561241 2.4345782 3.5298946 -3.9653373 -0.09855531 -2.552426 -1.862663 -4.7662916 1.8130163 2.247775 4.308298 -0.7734494 -3.886575 0.3779366 1.8625188 0.31771648 -2.4706435 -1.2948103 -0.58076066 3.00876 -0.0069362894 -0.3701058 -1.7033416 1.2132238 3.1372118 -1.4965007 0.56709605 0.63935864 -2.0178971 -5.6831455 -1.1510468 0.23859744 -1.7622977 -3.3395238 -3.0180478 -0.72182965 -0.08837244 -1.0282981 -3.560075 1.535869 2.2067633 -0.05262737 -3.107752 -5.7715592 -1.5695429 3.1205926 -0.7685224 1.9237884 2.8897965 0.9516319 3.8676426 2.1590667 -2.5545764 -0.7543746 -1.7312719 4.410705 -5.392243 4.446836 5.6061482 -0.036437586 1.5361712 4.691748 -1.0253359 -5.989701 2.5960486 3.2353647 1.371523 -1.2464187 -3.440189 3.9346535 2.9282317 0.09762897 0.044996396 -0.2901674 4.020791 7.1023264 -7.107681 -0.8756583 2.6675298 -1.652694 0.72641397 3.5655913 -2.9494038 -6.619036 -0.21804243 0.7148887 0.122489065 2.3105676 0.5216731 3.209503 -4.370387 -4.764505 1.469428 -0.2624374 -2.9542353 2.880542 -3.338503 6.091117 4.2810593 -4.4482436 -1.21519 -1.2383174 1.0411844 3.5192564 1.5151293 1.996603 -1.7316104 4.5888004 2.054729 -2.981058 -2.8294835 6.410409 -0.7288534 -5.4224973 -0.17796616 1.9267662 0.41929662 -6.9583807 2.1191854 -1.0276029 1.5739245 5.5312095 1.7082539 1.4221766 -1.8028374 -3.8615646 0.70264256 5.907157 1.2383792 0.4050146 -0.32163012 -3.2096894 -4.805877 1.2321718 3.2287548 0.052594826 -1.2682467 3.3650987 -1.547612 4.9273505 2.031686 -0.44032383 3.8056676 2.697049 -1.026222 5.0610013 -0.9123744 -3.4284115 -2.0691402 1.8418027 -1.177556 1.8327947 1.0922933 -5.705711 0.064079955 -7.05584 2.678887 1.8853844 0.44320232 -1.6124338 0.01609727 2.3441968 5.398983 -0.82132757 -1.9851171 0.011621699 -0.6449743 0.2849243 -2.4155962 -1.6120263 -1.9242707 0.37132907 -1.5682015 -2.6152122 -0.5786984 -0.6603219 -2.6591647 0.7933986 1.5041176 -4.152667 2.6612506 4.116219 4.507105 0.4507471 -0.45082682 -2.361017 -0.44292256 4.4612927 -1.9752909 0.22480604 -4.902011 0.3827667 -4.14466 -2.981419 -0.83513296 -3.2439713 0.22559044 0.72522694 1.1951424 2.1574514 -0.2605682 -0.539056 -0.28152317 3.2931035 6.4309998 3.2965379 -0.746898 1.1910491 2.287884 -1.2499142 -0.7461351 -5.4814587 -0.1893264 -2.3331354 1.7873915 1.3278636 0.113813624 3.0769227 -0.38218644 2.1650016 0.3434325 4.636505 1.275809 2.1756074 -1.7011403 1.2432084 -2.348388 1.5897061 0.22318207 2.5423143 3.6956336	2,6-dioxo-6-phenylhexa-3-enoate(1-) is a dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a 2,6-dioxo-6-phenylhexa-3-enoic acid. It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate.
45266884	0.83102393 7.410908 0.7548566 -4.458265 4.522596 -5.6373067 -8.122277 2.9912667 -8.625267 4.590374 8.785936 -6.560568 2.4248757 5.6237736 2.5957248 -4.758824 -0.6576783 1.7459553 -9.793416 3.9719234 -4.4541245 -1.557729 -0.15329957 -6.4381094 -1.5646253 0.35154065 -2.958428 7.9471216 -3.066684 -9.351022 -1.6314366 -5.8417153 -1.4599904 2.1936626 2.8225203 4.038965 2.6313195 8.408706 -1.1137654 2.6671126 -5.776495 0.35924548 2.6970181 -3.1682906 -7.46935 -1.9260536 6.282214 -2.8978732 -0.85818857 2.0103493 8.958741 0.015086241 3.1907833 0.30521354 -1.3093449 -4.4925733 -1.0159315 -4.7925925 -4.8787427 -0.9909574 -1.7805521 -3.630264 1.4600862 7.447835 2.6589 5.5757885 -2.997854 -4.178542 0.07231705 1.898554 -2.3900225 2.8713255 -4.1332035 3.1765347 -1.5763894 1.2346361 -4.498087 7.3313484 1.9969506 6.8451395 0.46187642 -0.9306684 1.790691 3.0245616 -4.1277347 -2.3154001 4.908183 -1.8401885 11.580012 -0.1709392 -0.869245 -4.42319 0.9773952 1.5616143 -0.26358825 2.4964855 0.41166604 0.30800155 -3.7188568 1.1853305 -0.8855899 0.14345515 -3.398177 -1.75698 -2.993301 3.1057315 1.3257384 -5.6457295 1.3821168 5.9452987 -4.0634475 -4.9936323 -9.061561 -2.9699926 6.123119 0.8087317 3.555568 3.802855 0.28339413 5.7516565 4.5858884 -0.64700764 -6.3905725 -0.31699732 8.194042 -13.075686 7.383218 8.483102 3.645444 3.2977636 8.865365 -2.6950276 -8.382108 4.620283 4.665393 3.8272212 -1.5728183 -4.293743 3.6553133 1.7571241 -5.240469 3.5299737 0.894484 2.3205876 13.116688 -8.830439 -0.10043808 4.188595 -6.8654 3.7191668 8.425125 -6.258691 -13.337561 2.5609925 -2.847337 1.569989 2.5324464 2.8116622 6.8186755 -7.344079 -2.577851 1.3059231 -6.366205 -5.102466 5.7857585 -1.6001282 11.459526 6.5751877 -4.4336224 0.5376678 3.3535707 4.0120506 4.347973 3.4005158 2.2890348 -3.5538785 10.436245 1.3802757 -10.567072 -7.3218055 6.5785055 2.3429964 -6.3928275 -2.9413073 6.2113724 2.3669467 -9.651943 4.520212 -2.1306474 1.5858033 8.507127 4.263025 -1.8818719 -3.259382 -3.2173023 -3.410873 4.783564 2.9715204 -0.028691944 1.274642 -0.8088723 -9.284556 2.6198297 4.4153757 3.620629 -0.9838741 1.4996352 -2.093889 6.135143 4.9455676 -2.890741 3.8570457 2.81439 -0.79554117 2.457071 2.915701 -5.131803 3.1682684 2.4786518 -3.344654 1.5443472 -4.1962066 -6.436456 -3.2440832 -13.630231 0.16404647 1.9736003 -1.7869606 0.39757377 -0.28592873 5.042387 9.196306 1.5647134 -4.111606 0.004278362 1.531476 1.4098132 -0.7516929 -3.1117744 -1.5947896 0.12870514 -3.3940854 -0.18878987 -1.0163037 -0.17916737 -2.1951146 3.486854 -0.655416 -6.4943733 3.7438931 1.997711 9.283731 5.1502185 -1.6906949 -2.4880369 -0.24393818 4.3974123 -3.514184 -1.9268583 -7.08696 0.85864323 -1.7354141 -6.983391 -2.2235904 1.1613966 -1.2958579 -3.0397718 -0.417428 3.890797 2.9041615 0.87397933 -4.763186 3.4660192 7.193944 10.408769 -2.0717578 1.3034925 2.8961904 1.8906972 -2.82576 -6.0341325 -7.6388464 -6.625174 6.6033163 6.3196244 1.2105639 7.217507 -2.8562312 3.827788 0.41106793 5.0326743 4.823985 6.9028573 -4.999399 5.3399873 -7.1641083 -1.2098857 2.9398723 1.1431216 4.868732	Penotonium bromide is a carboxylic ester having diphenylacetic acid as the carboxylic acid component and a 2-(trialkylammonium)ethanol as the alcohol component. It is a quaternary ammonium salt and a carboxylic ester. It contains a penotonium cation.
23657868	3.24189 8.007344 0.4447629 0.9265968 1.6711113 -7.3385816 3.6903167 5.5732713 3.7482445 2.7176826 4.663083 -2.0483172 -1.9140991 3.5969183 0.5178496 -1.6810565 1.7687732 0.43732393 -7.6764555 5.8294067 -5.5380654 -5.4408946 -6.739127 -0.39971238 -5.448564 1.0209076 -1.2199818 3.3980417 -1.984635 -1.4841746 -1.8503865 1.4605533 1.7106552 2.6114585 5.8411727 1.7985576 2.3935688 3.53869 -1.4388938 -1.8180583 -4.1307883 2.8133972 -2.8813474 -3.9823036 -5.7040153 2.2794576 3.4390736 -1.3621129 -0.841337 -1.8759111 7.280436 -2.0905676 3.0641236 2.8632977 6.2978234 -1.8264916 -1.3970127 -0.8912098 -5.3905773 -4.120992 2.3216367 -2.6256742 4.0839567 5.8552847 -0.33434546 1.4006567 0.54194367 -0.3707597 3.8245397 0.19522768 1.3215162 3.4002333 -8.396824 3.183774 1.3402318 0.42852658 -6.326624 2.615581 0.67511964 0.4362309 0.023734562 -3.2432592 -1.4857643 -1.3803024 -2.5478678 -0.4488699 5.9580073 1.8998696 4.18749 -1.6125308 -1.4120611 -1.0229269 2.3687913 -0.8235195 -3.9328995 0.97509897 7.487968 -2.1168501 5.077354 -0.04687959 6.103633 3.9216917 -4.9638014 -1.7287232 -2.2012734 -2.060907 0.5199586 -0.26720965 4.1539936 5.777379 -5.948613 -2.2801 -0.9778725 0.8316587 5.3180733 0.7230403 -1.3460656 -2.6944902 2.9408264 1.0114408 5.032901 0.8134037 -11.178755 1.5945462 1.3964938 -4.8158927 6.561113 5.0154934 -0.504904 5.60406 2.1814246 2.462449 -5.530797 3.9998975 8.113954 -0.41130337 7.8582573 0.36836743 7.0217605 3.6189828 0.80165195 0.041673057 -1.461744 3.5177178 7.0554647 -5.7822475 -0.4160708 8.562273 -5.3588963 2.1222281 5.5651236 1.6944041 -8.752432 -1.016761 -0.39589557 3.8770428 6.348127 6.9339466 5.2716594 -1.9988194 -1.7681217 1.7735211 -8.4443035 -0.08288784 1.5492077 -3.7722414 7.8574224 0.5081198 -5.0204067 -1.690549 4.323683 5.828298 3.9503796 -2.228623 -2.4080093 -2.2695332 8.683218 2.421736 4.8289 1.1377308 -3.1706915 -0.10589174 -2.6947541 -1.0372285 2.2872345 0.385229 2.7889597 -1.9575521 0.83977234 -2.1848536 2.4896564 5.9156632 3.5892391 -1.6825479 -2.4910507 3.034538 3.9699585 -1.7401615 -4.9897385 -0.79667646 -5.9032288 -2.746415 5.8005643 5.039043 3.859273 2.7364583 -0.96664965 1.3583884 4.4980025 6.1661882 1.1428808 0.080066964 -1.7778544 0.71473324 -1.554123 0.2661537 -1.0249579 3.5036638 7.1575766 0.47282752 -4.4816437 -2.392613 -0.7786348 3.496999 -1.128545 -4.889044 -2.0119417 0.8486275 -0.74849904 -1.2297624 -0.13370086 3.7434292 -1.0534012 1.152506 -2.1478307 -2.335847 4.0862236 -3.8340623 -2.1634738 -2.3126082 1.3595335 0.81363064 -0.021330982 -2.214298 5.2637258 -1.3958378 -2.3571682 -1.1791652 2.1389153 -1.4079633 1.7080348 0.41357595 1.3020972 1.0927085 1.0979621 2.637243 -1.3140388 -5.002582 -1.0939263 1.6585639 -0.8885201 -0.9837804 -0.16596004 -1.4195062 3.4130213 -2.277456 1.9775344 -1.405312 0.4503147 -2.733932 0.10651476 3.2646787 4.1234813 -6.2366557 5.5465937 4.332064 -1.1093172 -7.2090287 -0.53495944 1.834737 4.1607084 -4.1901073 -5.0573406 -0.89207685 2.0548334 -5.4345846 1.7484883 -2.384626 0.47748554 -1.2803359 1.914263 -3.7314851 1.4928159 -2.916768 0.40735266 -2.1729228 -4.185085 3.4054086 3.7157443 3.3509696	Triphosphate(1-) is a monovalent inorganic anion that consists of triphosphoric acid in which one of the five OH groups has been deprotonated. It is a triphosphate ion and a monovalent inorganic anion. It is a conjugate base of a triphosphoric acid. It is a conjugate acid of a triphosphate(2-).
439445	-1.6915956 13.300627 -2.924555 -1.4634383 2.0785313 -25.809374 -2.9518564 0.5299624 8.264318 11.382759 2.681019 -12.466769 -10.33549 5.566076 4.9400105 -4.467839 9.116293 -11.633229 -35.63403 15.118549 -6.804194 -17.785078 -15.201046 -4.288359 -11.988579 3.308324 -0.025726266 9.236606 -1.3597637 -11.639637 1.9076821 0.6030853 2.3853052 13.877646 22.64259 -3.4720027 -10.959347 13.930183 2.3236701 -0.55630195 -16.819965 8.414624 -5.839996 -1.6510974 -9.018424 -2.7516873 -3.1191864 5.244559 -5.0255723 23.106382 9.255475 -6.0551214 10.470548 1.0964293 18.558516 2.379618 -8.073189 10.055936 -10.241229 -6.6489186 9.222396 -10.055607 5.4068327 13.058907 -8.820456 3.0902228 6.47902 8.994616 -2.8753827 -5.740102 1.5879096 8.656035 -21.206705 5.290763 -0.06317025 -7.1157484 -19.196815 12.081596 0.74532276 11.149549 -12.059734 -10.017316 -12.364076 10.41283 4.164586 -5.500488 12.01874 2.686842 12.58646 -3.3680232 -2.697004 0.7953758 -4.840975 4.3006663 -4.6437416 -4.7174597 9.449888 -1.3454113 2.807267 -2.55544 15.66439 -0.06256059 -18.175163 -0.50358915 14.583209 1.4760342 4.037177 -1.8643786 0.40366638 8.0272875 -11.750447 8.560762 2.475771 -1.0290704 22.837244 -13.345389 1.2222716 4.1317115 10.160844 10.944627 9.995762 2.0038188 -16.541304 -1.5551361 6.1628447 -21.774628 21.396893 12.615211 -11.102676 11.83825 4.7712 3.1428397 -13.555591 22.41748 24.070433 0.63973147 6.575575 -3.9495773 21.168402 15.593081 -7.5151286 -3.4598165 3.8714392 3.161183 25.78599 -9.79452 -11.882426 23.432884 -20.865368 3.064181 11.555244 6.0335956 -10.848397 3.0860324 0.18956697 7.7313957 24.492302 14.135887 22.484156 -7.6968155 -21.02762 -0.5347145 -11.234049 -0.9559592 7.8955965 -5.1446238 37.492897 9.68666 -14.764249 -5.272511 7.110836 15.807251 11.153276 -2.2618363 -3.0860753 -1.7895422 16.104677 14.198588 -4.5059133 -6.6321645 -12.670544 0.41690263 -12.993232 -3.9967275 5.585625 -3.344261 2.3107462 -10.930738 7.3922725 -0.48976463 14.185214 9.936518 3.2597818 6.2021003 -3.6406689 9.652218 7.4201965 0.89558536 2.5564356 1.7589107 -2.4326427 -6.9019456 8.324459 17.726812 8.405492 -1.2635744 0.37671462 5.350699 4.847923 14.0388155 0.5819564 0.78616667 -8.1167965 -8.020888 -2.6130543 10.315907 -1.3154268 4.4412293 8.589749 -4.913796 -4.6453986 -9.16133 0.4420599 11.52418 -7.8572307 -10.085737 -12.321165 -2.6412604 0.9566224 6.777511 -2.319805 3.4104793 -2.066505 3.9648745 -4.6429715 5.108315 13.190987 -3.8812861 -12.436458 -9.337703 -0.96625626 0.6069542 -1.5809202 0.1341942 6.7057657 -2.2568305 0.12555291 -7.798015 1.856621 -1.9377595 5.5945163 0.21243958 -9.69406 12.761845 8.467777 16.42703 -0.019642599 -21.4941 -3.7618134 5.441072 -9.022287 -7.8236804 0.7080516 -4.5702014 5.373273 -4.808111 8.175909 9.811986 10.159424 -2.3308628 -4.233288 0.9453537 3.2464325 -0.744406 15.276811 12.44504 -0.81015307 -6.8925304 6.6630316 7.265601 1.1614138 -11.30765 0.25268775 -0.98843026 10.960818 -14.645246 -4.6832285 -5.119193 10.758991 0.69391716 6.1356277 -13.196673 19.140074 -0.9299256 2.5479088 -19.644361 -0.9883946 -0.5613998 11.329136 9.493199	Dihydrostreptomycin 6-phosphate is the 6-O-phospho derivative of dihydrostreptomycin. It derives from a dihydrostreptomycin. It is a conjugate base of a dihydrostreptomycin 6-phosphate(1+).
11281264	1.2469742 6.9488606 -1.5902016 -2.815028 -4.2044935 -5.0246167 -5.7425914 0.9631081 -4.7553086 6.58598 8.047312 -6.2022786 2.720398 7.8836246 3.012471 -3.4124768 7.359142 -0.13435729 -12.600543 6.306715 -4.599947 -8.0825 -3.165254 -4.4148746 -3.911209 0.27115503 0.057086527 8.79763 -1.6585085 -8.980908 0.13738878 -5.2875085 -1.9890425 6.648266 8.332608 2.1640599 1.0208437 6.2322636 -0.6399589 0.16246521 -4.7228236 1.9889575 5.12173 -6.0619597 -3.6922417 -3.996806 2.9430988 -1.2528925 -0.34217605 4.6100926 9.766477 -2.2145183 4.1543875 4.4563894 0.56269455 1.593768 -4.202633 -1.5909425 -4.098316 -1.0479642 2.674426 -3.5732322 -2.0468507 12.236137 0.18052487 1.3497449 2.3453612 1.7724133 1.4177651 -1.3705381 -2.9940634 0.40427023 -8.406213 -0.517258 1.4882402 -2.679978 -4.5785694 9.996174 4.4148397 6.834839 -0.5701155 -0.76031715 1.8174735 6.2622595 -0.37598917 -3.5350637 2.382195 -5.0358934 10.986212 -4.0696287 1.5749888 0.27026224 1.4985493 -0.37024388 -1.9331818 4.7137966 1.888487 2.3182573 -3.6035728 -2.1399844 1.7369754 -5.7028856 -7.512441 0.19412372 2.8663983 4.2404 2.1530936 -5.764155 -2.394688 5.299653 -3.4327242 -1.3197742 -5.4029913 -5.5881443 6.3913684 -2.6972694 1.7722373 3.763675 4.716752 6.2715745 2.617708 0.41504985 -4.7424693 -0.20952444 10.350017 -11.9519205 8.886892 5.867099 0.5360633 6.4568276 8.107429 -0.5208047 -11.945694 5.038269 11.505974 4.7009044 2.7020392 -1.6705751 8.734559 9.099871 -3.039786 1.9742812 -3.0433588 2.0823953 9.132683 -8.818042 -5.077989 5.3537683 -6.488469 1.7406989 2.3081675 -2.9045942 -15.801225 3.2235322 -0.149722 -1.6564021 6.1916356 3.5732143 6.9997973 -8.273422 -6.901358 2.5264204 -4.884162 -2.4479146 2.870743 -1.7299379 13.201369 7.634644 -9.831146 -0.96306676 2.3041606 7.4106646 3.948963 2.403261 -1.8262271 -2.6531913 6.3668313 5.5008545 -4.7554145 -0.28953364 1.6633826 1.6593933 -9.218426 -1.0869176 3.5265362 -2.6767998 -9.414943 4.7519855 0.42013693 1.2883052 5.838429 5.0515485 0.68252236 -1.0627244 2.5120146 -0.1815566 8.617781 0.25862497 2.3757107 3.24204 2.7144778 -6.91248 2.7635846 7.4359565 0.68848896 0.41007167 3.6576986 -4.19686 4.740788 4.3029575 -0.4467373 5.189464 5.6127295 -5.227443 6.8970747 1.314567 -3.1487124 -1.2758288 0.79903495 -0.80655986 2.0338275 -5.476404 -5.2381396 2.521875 -10.340833 -2.121162 -0.30705404 -0.8624799 1.0951376 -0.7221603 5.579156 5.461915 3.7603467 -4.2760453 -0.68882316 0.5840005 1.2414258 -1.0032382 -3.669434 -4.6970906 -2.2836792 -3.6082633 -2.5474415 1.6177745 -1.2166642 -4.0728383 2.473642 0.080488496 -5.29347 -1.6173781 5.3982234 4.289611 -0.6523564 0.5981004 0.92132306 0.2371026 6.120443 -4.2542415 -1.7886748 -4.876948 -2.5168738 -2.3800218 -9.770069 -1.8508086 -4.3943353 -0.7549478 1.9755445 -1.9466423 6.314138 1.1059475 1.1123183 -5.01005 0.73619884 7.1738315 5.171643 -2.46263 0.6806686 5.825974 2.6425269 -4.5524364 -9.728057 -3.3562164 -3.6558895 6.990047 4.652227 -2.4932823 0.22530392 -0.7578058 5.906399 3.3959754 2.7745194 -0.40953043 10.816965 -0.5119982 1.9910717 -8.181967 4.155766 -1.4835117 1.4869568 7.660383	Spiculoic acid A is a carbobicyclic compound that is 2,3,3a,4,5,7a-hexahydro-1H-indene substituted by ethyl groups at positions 3, 4, 5 and 7, a methyl group at position 1, an oxo group at position 2, a 2-phenylethenyl group at position 5 and a carboxy group at position 4 (the 1R,3R,3aS,4S,5R,7aS stereoisomer). Isolated from Plakortis angulospiculatus, it exhibits cytotoxicity against human breast cancer MCF-7 cells. It has a role as a metabolite and an antineoplastic agent. It is a carbobicyclic compound, a cyclic ketone, an oxo monocarboxylic acid and a member of styrenes.
2724247	-0.18518704 -0.25292316 -0.07246195 0.055293694 -2.2080503 -0.4305974 1.1934997 0.14992546 -0.7957101 1.510533 3.066471 -1.374259 0.6979679 0.13197768 1.2288791 -1.9392146 -0.29399002 -0.8688627 -2.3010454 1.0133575 -2.0566359 -1.5879078 -1.327885 0.48178315 -1.6562096 0.09180942 -0.9371122 -0.116426766 -0.368387 -2.2464597 -0.8690021 -0.5835154 0.3155746 1.8711225 1.6064711 0.64552623 -0.69893324 -0.2562694 1.344624 1.45087 -0.75743115 -0.43626705 -0.7277838 0.04373771 -0.015150923 1.8162143 2.018705 -1.075872 -2.4864886 -0.5954046 2.924382 -0.3305281 0.733098 1.5985351 1.5973815 1.5938478 -0.14957827 0.09847628 -1.172841 -0.29943123 1.6585747 -0.71118635 0.7316544 0.086820714 -1.0127509 1.0588145 1.1178058 0.8042368 -1.2052318 -0.2420059 0.31993926 -0.10557228 -2.7956085 -0.41923127 -0.89752036 -1.0300659 -0.58999974 -1.5308325 0.92622876 0.35853156 -0.5085765 -1.1403003 -1.6761613 1.5389503 -0.20532821 -1.0660992 0.1323244 0.51417506 0.9469594 1.4599394 -0.02366087 -0.7094116 -0.89166725 0.5605256 -0.72217906 1.4210131 2.808596 -0.435999 -0.004388394 -0.1542979 1.4456336 -0.40661475 -0.690079 0.22264965 -0.37066692 -0.92055976 0.056738127 0.5297946 0.6573262 1.2386632 -2.3999043 0.7213993 -0.26901653 -0.5908401 -0.10467563 0.9958519 -0.41192758 -1.7959298 0.49041188 0.68848056 1.138826 -0.95217294 -0.6222821 -0.5826596 0.24060872 -0.8750604 1.458849 0.9196148 0.5025552 1.038006 0.22058396 -0.054427415 -0.90250915 -0.2015823 -0.27709305 -0.6879377 1.6288822 -1.0425286 1.9609573 0.014294654 -0.49295905 0.30487034 0.8149705 0.8035533 2.2440972 -0.8231852 -1.4776381 1.8289567 0.3236802 -1.0392861 -0.5048374 -0.8542639 -1.7126824 -0.32280985 0.90782166 -0.13006562 0.6887909 -0.0022012368 -0.3394042 0.42638385 0.16820103 0.61653966 -1.0957694 0.8964946 0.9273379 -1.382697 2.2549922 1.3918045 -1.8873957 -0.4026034 1.1284106 0.9897523 -0.04193779 0.10831533 0.6708826 -0.47228247 2.444755 1.5934803 0.08007452 -1.2168701 -0.37960583 0.4531882 -0.69152236 -0.26557818 -1.1859219 0.3885179 -2.1632454 1.0603966 1.182 -0.38458866 1.5171342 2.0838275 0.7444107 -0.3987928 -0.61499685 0.12685338 1.7104658 -0.4903717 0.64531016 -0.38081592 -0.9012531 -0.8510254 1.9258697 2.3939161 -0.9106133 -0.6824071 0.27144468 0.55254155 1.5419134 1.2916005 -0.9687116 1.4102745 0.24872541 0.74269164 1.7418026 -0.34066463 -1.3052212 1.5443064 0.9108345 0.8332006 0.74742466 -1.3108326 -0.08187757 0.48177657 -0.99753463 -0.73662996 1.2571303 -1.1407813 -0.041702423 0.4042014 0.280102 2.0231743 -0.36530235 0.53315586 0.927384 -0.2718156 -1.5575382 -0.45066705 0.568336 -0.83266044 1.2169074 -0.93025154 -0.6756033 0.23952019 -0.42362693 -0.33269075 1.4158165 0.18698102 -1.7675588 0.4868332 -0.2181044 0.87988985 1.6902343 1.7434161 -0.11226507 0.23732963 0.074615 -0.6148434 0.9433371 -0.32050642 0.21990825 0.049235046 -0.7846413 0.08749617 -0.024369087 -0.7257084 1.0217426 1.4493035 2.279431 0.092463806 0.8869714 0.4596541 1.2777296 2.3102207 1.2285528 -1.1890067 1.9884524 1.576727 0.45111606 0.026496813 -0.15364876 -1.1163784 -2.372427 0.6107295 3.351081 -0.7373796 -0.71255547 0.8209713 0.2970127 1.5713325 3.8024194 -0.35607886 0.74428403 -1.6007987 0.023262113 -0.90129626 -1.2343435 1.5305502 2.4070272 -1.1859512	Sodium dimethylarsinate is the organic sodium salt of dimethylarsinate. It has a role as a buffer and a herbicide. It contains a dimethylarsinate.
5852	-0.10601917 -0.051746346 -0.8837947 -0.59373987 -2.8518991 -1.6363575 1.099045 1.3836324 -1.1715709 1.5665157 1.8670201 -1.9482543 1.0616937 0.60084146 -0.28073826 -1.4744103 2.2203274 -0.48830816 -4.2526336 1.9769126 -2.593204 -2.1853437 -0.7024217 -3.0992553 -2.2248263 -0.33043632 0.65551454 2.4107747 -1.3714001 -2.1286259 -0.2974571 0.14419878 1.7066009 4.2291164 1.8049551 1.8113891 0.7603378 1.037294 -0.012080463 2.4223478 -0.9547672 0.723081 -0.6277339 -1.3599217 -2.3483276 0.66046154 1.4247762 0.02468089 -1.3072107 1.5705647 1.7778927 0.63983893 0.49736512 0.95202994 1.4220058 2.5310965 0.49272588 -0.5463176 0.05410266 -1.8049555 0.98970366 -2.2952242 2.6969628 3.8167474 -2.3012667 0.7867471 2.0026567 1.1230857 -0.121978454 0.70813 0.23314528 2.6115913 -3.4041743 0.3607203 -0.33437288 -0.13524893 -2.060142 -0.15304436 0.8195586 1.717006 -1.4762151 0.0011485182 0.072403595 2.863941 1.180784 -2.251752 0.09656903 0.870744 1.7616642 0.42128995 -1.2038695 -0.86116314 -0.0116921095 2.3235965 -0.2981245 2.0690644 1.2376968 0.39982814 -0.23636648 0.62304044 1.6132004 0.77702343 0.7002125 -0.6594254 -0.574214 -1.1309426 -1.3718786 1.8994803 0.07402765 1.7852677 -0.9725959 -2.164618 -3.0403755 -1.3414527 -1.3806028 -0.22619937 1.0406388 0.8154535 0.77125436 2.0962818 -0.54192924 -0.10770888 -0.93398434 -0.36908358 -1.2018704 -1.6499548 2.9008574 2.5080984 -0.20616037 1.6308775 2.4745975 -0.6466857 -2.45448 0.95960647 1.4157491 -0.43365127 -0.8148528 1.1419061 4.3536305 0.0707576 -2.288572 -0.5542284 1.0370036 1.8218361 4.2995114 -4.370894 -2.633866 2.4814742 -2.0061734 1.2155669 0.15492748 -1.7160846 -3.33947 2.1555552 -0.031284288 0.7918359 1.1842678 1.4288403 1.667688 -1.035507 -0.57745045 0.32439163 -1.4705188 -1.3850161 -0.98790926 -1.5092348 4.111552 2.7652843 -1.1287738 -0.8612583 0.39389575 1.9572185 0.71117216 0.34781098 0.42440227 -1.2675387 4.7501082 3.1006072 -1.9976501 -1.4792979 2.6306453 -2.5084877 -1.5972047 0.65632135 1.918053 0.56041354 -1.4734894 0.16989017 1.2836804 0.7248113 2.6674862 1.6809344 1.3749866 -1.9861736 0.9598447 1.6600077 1.0068531 -0.69641924 1.0609152 -0.27792248 -1.6089997 -0.42002222 1.5112273 0.85862875 -1.5890793 0.016930178 0.21943617 -0.69211626 1.4837803 0.6049554 1.8971398 1.2082236 -0.30911046 0.999764 2.4740758 1.2842447 -1.9839165 1.2112064 2.4212103 1.2635406 0.703194 -0.13629834 -1.3523669 1.0661418 -4.6319423 -0.5088446 -1.9135582 0.9055183 -0.7436472 1.1689638 0.6346936 2.8882012 -1.5779742 -0.3527131 0.5893557 0.38732234 0.81275415 0.10502117 -0.121492624 -1.3390695 1.0153937 0.6452211 0.44883808 -0.39255127 -0.08297347 -0.6356416 0.113070495 -0.87934864 -2.2902641 -0.06287634 1.9376022 2.7586074 1.1154233 2.151466 -1.3681865 0.7135559 0.7052056 -2.3418214 0.6614377 0.8555666 -0.86704564 -0.17562653 -1.1944246 -1.2954962 0.121720456 -0.29639742 2.9155264 0.35942513 2.2323778 -0.7670246 -0.90168315 -0.34693512 1.5527357 1.6039758 2.202765 -1.7632431 -1.0953956 0.64092165 -0.9855032 -1.1759166 -2.6961527 -0.877373 -2.3680265 0.24984047 2.6772819 -1.6331606 -0.72905236 0.1470782 1.6515112 0.8894607 4.2374096 -1.5764022 3.0327206 -2.5881572 -1.2671351 -3.5423267 -0.28226933 2.158931 1.8041081 0.45917943	D-penicillamine is an optically active form of penicillamine having D-configuration. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning. It has a role as a chelator, an antirheumatic drug and a drug allergen. It is a penicillamine and a non-proteinogenic alpha-amino acid. It is an enantiomer of a L-penicillamine.
42607458	8.562679 19.075993 4.3890038 -11.944772 2.1092155 -13.439899 -12.217083 6.5025935 -16.888105 13.300293 24.92789 -14.196849 7.566302 1.2573795 1.2399501 -6.604215 6.757595 14.898676 -26.078278 4.6141777 -5.8681417 -3.6915147 0.39041024 -21.962738 -11.585832 12.721918 0.9014463 24.246433 -11.739507 -12.770338 1.3792586 -10.665058 -7.7936997 10.065809 26.997562 14.100494 -4.141939 24.856716 -2.0105655 10.09844 0.58559734 -19.955221 -6.0933657 -7.056796 -21.572449 3.7065916 -1.4246119 5.611561 -4.730006 10.611884 19.51627 10.773762 15.293187 12.199185 9.060695 -15.872296 -1.1072814 -0.32458472 -1.492142 -11.200839 -1.6446766 -21.70757 1.9621387 28.984106 8.915359 2.644334 3.4444387 -2.7207508 12.114959 -14.527144 6.1197543 -2.6848881 -11.741211 8.778211 -3.3481383 7.455092 -8.19125 19.5741 8.314719 6.273165 -10.873352 0.5206821 4.0314507 20.618822 3.9411614 -0.9022335 3.6520991 3.4558241 27.788479 -18.568325 4.6377306 8.4048395 17.0289 -6.255885 -6.0386133 -2.4796293 3.2659326 -1.0405474 10.299492 12.820193 12.851484 7.8457885 -11.85673 -2.3892746 -19.24543 10.700788 3.1550364 0.74234027 10.199276 20.721178 -12.214838 4.452913 -23.850037 -7.7280936 1.6309507 4.2717323 -15.612725 12.3148155 15.581202 18.827751 30.778505 3.3215852 -4.093708 1.280778 18.499092 -41.567688 22.994474 30.117352 -5.5679708 23.652672 23.846788 -17.128786 -10.559888 10.30486 20.460535 -8.055263 9.744231 3.1865954 27.613255 8.465262 -8.912959 0.46549013 4.5603933 10.079837 23.615366 -34.06378 -9.071034 27.619623 -20.747686 -0.11916965 3.9876842 -1.0993494 -20.496033 4.823781 -9.093266 7.705461 6.7389336 24.03693 33.895405 -6.6978235 -23.175125 9.345803 -10.483846 -12.840071 20.918829 1.92197 10.798945 21.827465 -9.983586 14.096429 6.606488 18.27867 -1.2973088 4.218452 -2.472082 1.1405559 30.90384 7.2663507 -18.27657 -16.833971 0.25278354 5.807253 -9.808207 -1.0966282 17.715847 7.9234834 -5.0423884 -2.5642943 11.159999 15.126629 5.3075027 27.453943 0.48982129 -4.0818963 2.8861744 10.108673 9.97137 10.84711 10.594147 5.623784 -8.206579 0.8228105 7.873313 3.4632235 9.807504 -11.430815 0.6839409 -7.874598 3.6732354 -1.2999592 -10.204323 2.2026985 13.99027 -20.276234 3.339501 -4.1025343 -2.1957004 -10.122041 18.370872 -8.293192 -9.57608 17.192562 -12.597848 9.45181 -38.614864 7.1957903 -17.989298 -3.5667481 -11.057889 12.65919 9.044671 6.761624 -6.0449595 -12.502217 5.3332644 1.694863 26.95308 -4.4193873 -16.24551 -8.696687 -3.426008 -3.4605188 6.5233274 -6.651773 4.4849925 9.136232 -1.732003 -2.444982 -7.0742702 24.8836 16.634047 1.6507382 -1.3664391 2.4681208 8.641472 -9.011579 17.211061 -14.090892 -18.427362 -10.30298 9.085535 -10.752727 -5.2238927 -10.676063 12.535543 0.5222196 11.01416 -10.1773205 17.906364 -7.130147 -12.217737 -4.058652 2.417636 1.2671627 0.9263707 31.24368 -4.9019747 -5.8811026 18.072256 -8.669252 -10.379093 5.2314725 -10.5038185 0.71833205 18.764668 13.59788 4.664139 -10.723075 13.926968 13.2381 12.413197 3.5320735 12.845177 -3.2345355 12.199199 -7.4043818 4.982149 2.4370525 3.1206198 7.718578	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
11109831	7.026825 4.8102503 -2.2321796 -1.5291713 -3.1270018 -3.5174022 -5.876075 -1.0696515 1.519965 7.774514 5.2043166 -4.455065 -1.7194813 8.235203 1.0710545 1.6793637 9.639982 -1.9039265 -8.809901 6.810482 -6.868192 -6.692699 -8.818482 -0.09014398 -9.386132 2.6918206 -0.6579152 13.086926 -0.014280155 -5.3271728 1.9791261 3.926903 -0.8888638 6.0233183 11.541491 -2.7303848 -1.7271671 4.4882994 -3.5429852 -1.2994832 -7.0592933 2.6303413 10.771796 0.7638239 -0.35798058 -2.817565 3.769389 -3.1133487 -3.3312345 4.8494215 5.1957545 -5.4125004 4.242758 -3.1721745 2.1265297 7.06434 -0.52444756 6.0240192 -3.1913128 0.1085878 6.087735 -5.647765 -1.7776076 10.881576 -4.2116976 -2.3197908 1.1433219 4.216755 2.523449 -2.9108038 -6.1649275 3.5043352 -4.8680935 -0.9841086 4.3939695 -5.9045014 -1.7173059 8.545527 3.5190833 4.493872 -4.5625563 -2.0823627 0.115040764 8.072979 2.3300996 -8.385389 5.3120027 -4.7999473 10.975401 -5.6348233 4.506344 -2.406765 -4.1294 2.233605 -3.5600698 4.4989104 -2.4276993 -1.3101361 -3.008354 -1.9263568 2.2511928 -8.130918 -7.797157 1.8234867 7.934821 3.9787805 -6.0771422 -7.8789353 -7.4986243 8.718251 -7.5805206 3.009738 7.5348372 0.27942485 8.524768 -6.4946475 0.79627997 -0.59714925 5.4584007 6.2676306 0.83142143 2.3760185 -5.5260925 -2.3363967 6.6584277 -9.647807 10.158789 3.3088946 -4.5234566 7.414028 3.784953 1.1205792 -9.74534 3.357634 8.177511 1.1309687 7.4064198 3.028798 6.2161145 5.9975696 -4.1138783 1.2606496 1.7059411 3.9249003 -0.103829354 -1.4997542 -6.5769143 8.4111 -4.9290743 1.5618683 -2.0984201 -0.28497124 -3.5751753 1.2983446 3.2647836 -1.731087 6.4286656 3.8823037 4.5823846 -4.090359 -6.53792 -0.35369998 -7.9718137 -1.7651392 -11.002156 -4.477962 10.1568 2.0541978 -3.406814 -2.4329834 -1.7656958 0.9825702 1.975913 0.23890646 -1.9814653 -1.9252589 -1.2396845 6.3970947 -1.154405 3.6084337 -2.9927862 5.946155 -5.7091284 -0.83452076 5.5640445 -0.28354082 0.17297903 -2.407165 3.1727962 2.014755 7.80428 6.2096977 4.2424536 -6.108577 2.2440228 2.849946 4.1050625 -0.36707187 3.263798 4.068584 5.0807524 0.3565317 5.827036 6.322856 6.077912 6.1504207 1.7010713 -0.68285286 0.37506896 6.7625327 -0.0372096 -0.63631994 -3.979902 -4.5767317 2.9292455 4.3994 2.1906717 -3.8570461 -3.1763966 1.549969 6.014167 -8.920187 -2.4040825 0.056360006 1.699305 -6.9203663 -4.7780743 -2.3521826 0.2360924 5.7736564 -2.2557766 -1.3659847 5.70174 0.71707934 1.1298088 4.5354767 2.6304834 2.732236 1.2810023 -6.297608 -5.1212797 -4.49966 -4.087178 3.3802745 -6.261936 -1.9491948 -0.2102118 4.7430954 -2.00345 -5.9681273 2.8211045 0.6179931 -0.13736328 4.7763324 0.59054774 8.817072 5.1106715 -5.866673 0.8402044 1.0639032 -7.003096 3.0285158 -5.3299303 -0.45370188 -5.6110044 -5.4421816 0.30659184 -3.2912216 5.9073305 0.9177438 -3.8773155 -0.70265746 -4.123684 2.9686458 8.349147 -3.8932219 -1.790087 -3.7000294 -3.0581362 -6.791432 -6.41142 -6.1439815 1.7215378 1.971914 -0.85494125 -9.506445 -12.042193 -1.8600456 8.301655 2.7463317 0.53929377 -4.2658505 11.117597 -0.18675973 -2.0184639 -9.617251 2.0676675 -3.0234754 -0.08105044 4.4145427	Wrightiamine A is a steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a steroid alkaloid, an organic heteropentacyclic compound, a primary amino compound and an organonitrogen heterocyclic compound.
10664	-0.8159828 3.2796125 -1.1937275 -1.9464762 0.9029251 -0.5931748 -3.6233237 2.4885652 -0.019164309 0.9098589 2.0775957 -4.288887 0.0795542 7.307568 1.6794498 -0.8617548 3.6413422 -0.24754225 -8.192209 2.2557302 -2.092743 -3.0083213 -1.7367568 -3.2277448 -1.0679718 1.1456151 -0.08131924 5.2113533 -1.903335 -1.7965926 1.1679276 0.07918737 3.2447476 2.7468433 1.8578051 1.9141303 0.4539105 3.182051 -0.51664615 -0.9957923 -1.503506 -0.83087736 -0.7570511 -3.1378427 -2.2693594 0.026874658 3.3557298 -1.2556149 1.4825325 3.4617453 0.54324096 -1.381742 1.9174154 1.828912 0.2747119 0.5590186 -0.7290122 -2.2498934 -3.3287425 -2.746467 -2.170849 -1.9591444 2.5638125 2.3142633 -0.89725864 -0.48456052 -0.373644 2.7080717 -1.3836799 1.8869505 0.697533 0.5877902 -2.969289 -1.2177033 -1.2579637 -0.52490485 -2.0464935 4.23585 4.4941645 4.164523 -0.8673242 -1.3069948 0.08727208 1.0521735 -0.240237 0.19349831 1.9591705 0.06262773 5.650583 -1.71791 -2.4763048 -1.0150123 -0.03310266 -0.9013701 -0.288787 1.7072988 0.16250034 1.5712157 -1.6477746 1.060518 1.1380913 -2.8625977 -4.1624475 -1.2692506 1.9157385 -0.21439105 2.1928415 0.11094743 1.1630663 -0.11538313 -1.9118277 -0.04839629 -1.8759098 -2.5169294 3.9650815 -3.7642124 1.9779918 0.046791032 1.128473 4.79173 2.3804474 0.65226567 -4.782032 -0.40698603 2.2276993 -3.233462 4.5366063 1.2043612 -0.2833308 3.2821865 3.4620633 0.55091184 -4.443194 2.061413 6.4967546 2.0563762 -0.34993052 -1.2232844 6.0007887 5.305652 -3.0695179 -0.5318733 -0.60532576 2.8199763 3.946971 -5.827886 -2.4759173 3.1032329 -6.910908 1.5335267 4.3957253 -0.34063548 -7.2518153 0.6959095 -3.144351 0.914393 5.93901 2.8063211 1.8101503 -3.5681052 -2.118766 0.7676817 -3.5344815 -3.1768649 3.123781 -3.1922688 5.783412 2.7591164 0.6390767 -1.1435769 -0.9681494 -0.02906946 4.7096496 -1.7782668 0.36062953 -1.561819 2.760289 1.6753359 -2.4270358 -0.92837846 2.5413072 -2.2674973 -2.3502584 -2.884062 4.312901 -1.2752749 -1.1123854 2.194836 0.47206134 0.5586809 5.1485887 2.0081332 -0.7851952 -0.18219626 -2.5175633 -0.22402549 -1.8614424 -2.241442 -0.16690756 -1.594956 1.1319413 -5.023373 2.155409 2.2081592 -0.5597829 0.6993355 0.20627713 -0.33107424 4.100385 2.631885 -0.37309846 4.7201524 1.7827445 0.75738466 0.83040416 0.7600602 -0.25092465 3.6589224 0.33504474 -1.3471916 0.26713818 -4.6922646 -3.0643535 1.1178265 -4.945742 -1.8229265 3.0584974 -3.0125399 1.2748197 -3.5222096 -0.20617713 3.1948369 -0.8111756 -1.7404584 -0.47706887 1.9259158 0.41869354 0.21741715 1.6244636 0.36947283 0.60632575 -3.162695 -2.4618466 -0.19434729 2.4813855 -0.84016895 2.0722823 1.0698675 0.29006872 0.7537276 0.95764 2.4100604 1.9178042 0.6508607 -2.1732023 -1.5704702 1.8655237 -5.281724 0.5097581 -2.7952988 -0.3075986 -3.4555976 -2.0388064 2.1270308 -1.259253 0.083181605 0.9379034 0.9607223 -0.21411514 1.9722013 0.6479355 1.3717525 1.4345454 3.2079165 5.60322 -1.9961941 1.6335588 1.1697354 0.5857024 0.38369352 -3.1460614 -3.7647345 -2.5988245 1.6276656 3.9947114 -4.1718283 2.0683496 0.85528964 1.8151348 -1.0022506 1.4440943 0.15413868 4.066551 -1.3946099 0.59234554 -3.5271344 0.8512632 1.1692588 0.463064 1.711431	Pyridoxamine dihydrochloride is a hydrochloride obtained by combining pyridoxamine with two molar equivalents of hydrochloric acid. Used for treatment of diabetic nephropathy. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite, a plant metabolite, an iron chelator and a nephroprotective agent. It contains a pyridoxamine(2+).
441767	-1.0805076 3.8427997 -5.547789 -5.974367 -5.0735707 -7.475141 -6.6732416 2.994338 -2.011139 6.6520715 9.85491 -8.903248 5.060044 14.322815 8.555903 -3.6835039 8.6811495 -1.2678597 -17.10439 -1.947209 -1.0207043 -9.287181 -3.7629194 -10.918068 -1.3265936 -3.7586045 3.3712637 18.517017 -4.135983 -2.801029 -0.544341 -1.3980922 5.796634 2.2352939 6.1567564 5.456381 2.3739202 2.859135 0.88410395 -5.0849085 4.031867 0.6851174 1.0566459 -12.279052 -1.8373269 -3.5716221 7.9277 -4.681016 2.2192276 9.392433 9.135639 -4.1391053 8.689419 10.586877 2.708644 2.1883016 -9.1082325 -6.537594 -5.071629 -5.7944703 1.6114622 -3.5459888 -2.3067315 8.329828 -5.350205 1.2425287 4.2692237 0.7228067 2.8081284 5.531247 6.1520925 1.9393159 -7.4868956 0.29243618 -0.88275325 -2.6416593 -11.327067 10.163982 11.568639 1.8757889 -2.633114 -3.3784935 -2.4288478 1.6054649 2.5044944 -1.7017474 -0.6447041 -7.4529057 10.398175 -2.9991348 -2.1425505 -4.0139303 4.806985 0.089746624 0.5880264 2.3938396 5.236437 1.2340633 -2.8926702 -3.1957552 2.2159815 -10.337683 -12.958881 -4.5419765 4.1715274 4.7994604 -0.99945056 -3.9900253 5.1258483 -0.74926805 -4.0873466 -1.4791725 -8.868002 -3.938134 4.669433 -8.552218 0.335653 1.1275065 5.903076 14.297928 6.8734264 1.1776655 4.2629976 0.665856 8.581534 -14.3688 9.84724 7.9896297 -4.429236 8.086284 6.3556604 1.2970147 -15.573839 5.284643 16.367767 4.4126706 -2.820461 0.8562872 14.707657 15.5521755 -8.932706 -3.1503494 -3.8740075 10.228932 9.918638 -19.999521 -2.9210384 -0.43864635 -15.440842 2.9015348 2.697877 -3.496677 -23.34194 7.5130653 1.652482 -1.3150429 8.933076 7.8157134 7.3195386 -11.876977 -11.259185 3.4229386 -2.0413272 -10.10183 6.4033175 -2.5545597 8.294197 10.490702 -6.966174 -4.352357 0.61178935 9.774124 6.1014795 1.0030429 -3.6208324 -3.5829175 9.612304 8.948451 -5.413499 1.0096655 4.9465284 -1.9499828 -13.797119 -5.79936 8.251217 -1.8462969 -9.014798 2.3561935 0.16598226 1.1223837 3.7203891 5.83273 4.4510927 -0.495257 -3.7675905 0.25205624 8.478032 -3.234273 0.19066472 3.1233695 4.0932465 -9.196483 4.697157 6.2802744 -1.0301703 0.05421716 1.1218537 -7.7974243 6.357728 0.49524084 -5.9687977 8.168447 1.2411002 -7.505312 5.94803 2.0677497 3.7143297 1.8255315 2.8220954 -3.413572 3.0817041 -1.9388222 -8.801426 3.3223033 -10.793127 2.4766438 3.7157562 -1.3959692 2.341684 -2.6895132 5.183762 7.3858633 1.7167282 -5.438337 -0.45957854 0.20264506 -2.7289593 -3.5118132 -2.6204326 -8.042261 0.068747 -4.1174264 -5.303175 -3.1554887 -0.48380584 1.1972831 3.5141463 0.9217352 -3.9641876 4.4402885 2.2463982 7.3282065 2.867057 1.0663941 -2.74013 -4.3596883 5.6225605 -9.179853 -0.039093688 -6.268 -3.233122 -11.698266 -8.497233 3.3096082 -10.344751 5.8993936 2.8434238 5.9125624 3.3533583 3.9661953 1.1445942 -4.835656 2.5986588 15.05 7.328779 -0.9363443 3.7961822 8.255194 3.8621364 -0.483291 -19.229305 1.5229611 -10.91312 5.7468176 8.048474 -8.36299 1.2410337 0.22808497 15.05177 5.421502 5.78817 3.1857517 11.103313 0.44951463 -0.22457239 -9.374812 3.7816024 0.000871405 2.7298145 5.6857214	Sophoranone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a plant metabolite. It is a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
86289235	7.6827116 20.170877 6.736709 -7.8875976 4.965772 -26.315266 -3.49707 16.136967 5.9787784 13.285815 16.382082 -13.420312 -2.2959328 6.5814896 4.744426 -11.017396 4.0234256 -1.6371611 -31.113125 12.650204 -23.259653 -20.53368 -19.191425 -16.23705 -17.23991 7.2914634 5.504223 16.346313 -7.941968 -15.806855 -1.9968615 -4.4408193 1.9992175 15.216972 18.624346 8.069281 4.038087 18.255 -0.41301477 7.5518913 -14.847948 0.011068523 -3.380413 -7.486059 -17.001585 1.9005932 8.519529 -0.3596831 -5.32309 7.715813 23.83284 -0.80113757 13.706533 10.674306 19.412386 -4.4870505 4.0249496 -1.7830797 -9.891377 -11.265882 6.3384404 -11.212311 9.571535 11.345121 -4.2382917 0.10699424 9.580389 1.704533 5.0073776 1.7686071 1.5769324 9.161644 -20.082457 6.108385 -3.623773 1.5925701 -19.247864 5.624811 5.6272936 6.6111436 -9.332808 -12.897093 -2.382179 6.210893 3.426175 -4.124363 12.147485 10.43382 14.460577 -6.4960036 -4.6812353 -1.4074869 4.460391 3.9693422 -8.802075 1.9313976 15.221168 -2.2534902 3.3934777 2.5757332 10.395772 7.8884783 -11.071032 -3.4373393 -2.7851658 -5.038203 -0.5672658 -2.2287045 7.3237143 20.774496 -18.664742 -6.509271 -11.572333 -1.2085062 16.575191 -0.017977446 -1.79817 -0.46973455 14.297861 12.241683 19.32519 -3.9404197 -25.603666 -1.6939896 11.071292 -22.146444 28.961418 17.339857 -2.072855 19.24714 13.355258 0.9538564 -18.054388 18.382973 24.790537 2.5045187 7.3956933 -1.4620295 27.560514 14.2042265 -0.28850764 -6.7841682 3.6567903 17.870384 27.89586 -22.332893 -3.0246465 25.52887 -20.298237 2.7963252 14.52015 1.9785312 -23.246166 0.26328298 -4.129671 4.819422 19.520388 19.652594 21.387302 -9.920074 -14.305574 3.3802562 -19.371029 -11.738799 8.72699 -14.1208105 27.925667 10.700212 -18.95139 -0.7314942 6.289018 13.2218485 11.656874 -7.343541 1.8065763 -7.269368 23.894207 11.248241 1.5116433 -7.793508 3.210469 -1.1291116 -8.574785 -2.5892162 10.992419 -0.55360115 -4.1853557 -2.2886672 4.520854 0.44341013 16.34821 14.234616 2.7923653 -3.17674 -9.030984 4.713156 3.146257 -3.1914096 -3.8221114 -3.1737785 -10.549164 -10.818355 11.492018 18.085379 2.6845262 4.3025365 3.5371377 -2.0009458 14.64657 14.480659 3.4278655 1.9980855 -0.758782 4.972387 -0.36376753 10.881324 -5.9192967 6.3795333 12.960473 0.28322536 -2.0484855 -7.6796713 -9.0556 7.66772 -16.899885 -11.308794 -3.4478383 0.52808374 -0.03077279 -1.6819358 -1.4271744 14.275255 -6.0306916 -6.5735664 3.0717566 0.9435898 18.385517 -5.3790627 -1.834209 -4.5902276 8.92395 0.4039515 -1.883313 -7.658817 14.495737 -2.1254983 2.467798 -5.033433 -3.9250972 -1.546073 14.959295 8.931303 5.406744 1.1643739 -3.8604357 8.266028 5.712307 -19.847725 -3.3399098 -3.6082852 -0.115920044 -9.02091 -1.6188098 -3.6855898 6.278576 -3.0681129 5.593779 4.7351823 10.9868965 -7.305141 0.44984972 7.464338 14.917738 1.0545869 24.208399 4.310989 0.32119793 -14.075163 -1.1227652 3.3604772 2.1886954 -7.242761 -9.709948 0.74205005 14.833849 -9.099407 -0.28647524 -7.6426263 7.879056 -5.6821513 18.992495 0.58589387 15.458465 -8.239182 3.30341 -17.912672 -4.576463 8.826671 7.9060273 7.547904	(3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-) is a acyl-CoA oxoanion that is the pentaanion of (3R)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is a conjugate base of a (3R)-3-carboxy-3-hydroxypropanoyl-CoA.
86289905	-1.0901793 19.754519 1.8822459 -33.616013 0.024965674 -39.473156 -11.781066 12.9591255 -22.376722 4.42734 21.645159 -30.102047 4.692271 -2.5888574 -1.7750658 -15.32242 0.6209123 -0.042434968 -29.330847 20.266949 -33.836193 -17.310406 -11.751158 -31.150213 -11.518025 5.777271 17.429794 23.329287 -16.544096 -24.546598 1.4224406 -16.501715 -0.09077163 22.454597 10.8371 17.406063 1.9173664 16.388607 -1.1421012 31.70697 -10.921556 -2.676539 -2.7341924 -5.316309 -34.489227 -8.82439 9.561653 5.4007573 -9.203115 26.53028 26.32698 12.7244425 2.4945102 17.825922 13.361794 -5.924957 13.882612 1.2403475 -9.920225 -8.463642 -5.0491 -13.78326 23.86108 17.542023 -19.249235 17.396378 14.083133 9.9842005 -0.18575358 5.812956 -2.2004917 23.990381 -27.82237 0.24433458 -14.083958 -1.5868155 -20.30662 3.8559682 9.686284 31.531746 -25.889948 -15.641525 -10.03887 24.383154 16.23673 -16.705887 5.9444075 10.696224 30.756308 -1.9262494 -2.3803592 -4.1240234 -9.218828 17.511236 -3.10467 10.302916 -0.5938664 0.515398 -25.450338 8.770521 5.434819 3.153129 -21.261772 -17.6294 7.437698 -12.648802 -10.004996 -6.7391205 -4.2509117 26.057846 -21.935177 -25.436739 -26.95899 6.2137194 14.153553 -14.824726 13.686794 21.78754 10.458742 26.715172 11.915152 -3.1021981 -21.706875 -0.52946705 27.512997 -34.228962 39.130665 41.441402 2.1683402 11.869737 45.675182 3.2223978 -33.251675 29.14083 28.117764 -5.7412796 -11.744289 -11.529928 40.41321 4.525337 -9.212936 -12.608401 7.582343 26.239384 39.84883 -42.42543 -5.887662 17.947165 -29.670122 2.2520545 16.102015 -7.5700717 -29.257727 12.057395 -6.896206 -4.5922832 24.705425 12.1923685 25.339052 -21.84989 -32.54037 -0.17188904 -19.442314 -29.170382 12.831093 -27.679106 48.458424 16.002382 -18.686415 -4.0575094 -14.652164 18.341932 14.237228 3.957872 -0.7538263 -18.358688 41.75554 35.043724 -46.424126 -46.15493 34.022175 -5.1045156 -19.130842 14.618027 28.308779 9.62197 -17.10189 10.572855 9.72619 24.031296 35.74327 19.75316 7.014479 -21.722372 -15.514873 0.6340252 16.193628 11.172244 4.9401493 -6.755853 -10.272594 -27.56843 11.153422 19.866196 -3.6802034 -6.2441835 21.014868 12.226181 21.976728 21.097788 6.2642183 6.950221 5.9333825 -2.496645 14.891727 16.708052 -30.374907 -0.87143016 8.002907 -1.8919941 7.049587 -0.028538525 -21.76354 3.8766627 -40.58883 4.1709676 -2.3492358 5.928967 -23.22287 15.3154745 1.6839236 14.696023 -24.271454 -14.110731 11.782956 10.88662 13.019041 0.53514177 -2.7347965 4.7296014 13.563182 -1.9399238 -4.5894613 -5.768347 7.5231314 -16.690905 -0.6830026 -4.360747 -24.034863 13.63283 28.89531 21.536207 2.5776534 11.571237 -19.786377 1.1326033 29.115805 -15.764081 10.060805 -9.492146 3.7550902 -21.552092 -14.726148 3.7171133 -2.5143657 2.2171907 8.655308 15.917039 25.373035 -6.932939 -3.337829 -4.1094933 8.158022 23.863817 37.94027 -16.284231 0.26895505 9.291027 -11.854202 -6.799749 -26.5978 -5.9557457 -11.375435 21.687563 29.5018 -3.7188742 8.334734 3.9136434 17.87402 -10.0831995 38.698055 -2.931991 27.046457 -19.023386 -7.9437113 -28.62212 3.0634847 -0.4548641 14.355237 15.365999	YIIKGLFWDPAC is a twelve-membered polypeptide comprising the sequence Tyr-Ile-Ile-Lys-Gly-Leu-Phe-Trp-Asp-Pro-Ala-Cys. Corresponds to the P34166[24-35] fragment of mating hormone A-factor 2 from Saccharomyces cerevisiae (strain ATCC 204508/S288c). It has a role as a Saccharomyces cerevisiae metabolite.
5710148	10.367275 10.336339 -3.3022964 -2.3175101 -8.82264 -4.5548987 -7.1122503 -0.21438484 -4.603036 11.263961 9.213561 -6.8528304 1.4090313 15.907877 2.876593 0.06834173 15.508441 -0.47020185 -9.854301 6.978611 -9.09356 -5.4456024 -7.245251 -6.2233634 -11.490579 1.5860033 3.5992181 20.690834 -1.6477444 -4.0079026 1.277487 1.4604446 -1.5253993 9.077588 16.444717 0.8760054 2.2588618 0.33728075 -5.543542 1.1683125 -3.5790873 -1.3968538 11.717894 -1.1053257 -3.7609293 -2.8329034 5.505719 -3.5328748 -3.208844 2.8861847 8.441658 -1.261839 5.1537685 0.9170732 0.6105091 7.974324 0.42137825 4.8724103 0.80225664 -2.3357742 5.453904 -8.55972 -3.7617452 12.001432 -0.869253 -0.9578894 3.4204304 4.9043136 3.0124457 -7.5817575 -0.885878 5.339955 -6.0919156 -2.508789 4.778209 -3.6115382 -5.9820337 14.0318 6.935901 5.037709 -3.6170535 -0.17451108 0.7580937 11.770216 3.392953 -7.182995 1.150484 -6.9537916 17.212246 -8.480395 3.7447567 -3.9538326 -1.7766236 2.3684032 -3.9444802 6.682685 -1.9575891 2.3939233 -4.936572 0.31521457 4.0113916 -9.331288 -6.942236 0.82320976 4.800109 4.7387304 -10.1247425 -1.1200088 -2.0109527 8.854374 -9.498094 0.3966293 -2.1015499 -4.42117 2.6563985 -5.5583344 -5.414515 -0.5411502 7.9107614 11.154296 3.7035925 2.537407 -0.45914277 -1.2342091 6.7773232 -13.118138 11.261637 6.530882 -4.7521033 9.194901 5.4409738 -1.888735 -11.730234 -0.16137138 8.943762 -0.41172522 4.5478125 4.7409925 8.689655 6.72945 -6.730409 0.17518917 4.0168524 8.49566 3.15487 -7.6674776 -8.343474 7.781353 -5.134815 -0.87429374 -5.4984546 -6.02937 -10.708294 7.1348166 4.2055836 -6.2129607 -0.5643518 6.3257446 7.0555377 -5.656719 -3.6027203 5.9495554 -4.937992 -5.860022 -10.217949 -0.06563559 8.471209 3.994269 -0.9822473 -2.1808085 -4.1687603 7.7318954 -0.53998333 1.7040029 -2.5898614 -2.878464 0.32519013 7.4502163 -2.4395971 3.816969 2.1467392 3.7786694 -7.1699696 -0.97975326 5.448737 -0.8771102 -4.4408007 -0.91305655 2.1241598 4.261831 8.34466 8.390497 7.2291822 -7.909676 3.4978142 5.385408 7.77202 -2.9995532 4.5947013 5.670319 7.0561905 0.38981947 5.8582945 4.580018 2.7041004 4.5254436 1.6061174 -6.480895 4.045859 1.5811315 3.339837 0.46858978 -2.1812341 -4.3127394 3.2599413 2.5549443 2.4501748 -6.630813 0.48983702 2.2323391 6.1017857 -4.1569138 -2.3005576 0.15395732 -4.673956 -5.3075547 -5.429584 -0.9368002 -1.3221543 6.3163123 1.7701367 0.4609667 8.812037 -1.1744713 4.4872565 0.22133568 2.889015 -0.58333623 -1.2097005 -12.245838 -7.4468117 -4.8010945 -3.4265864 -0.7479942 -5.3865213 4.815439 -0.60112405 3.0705507 -4.3353558 -2.0955894 4.4540462 6.122044 1.5359671 4.5464935 0.9428576 4.5356503 7.5275717 -3.525176 -2.3440678 0.14429761 -5.622895 3.5179403 -7.6097302 -2.1102703 -8.638342 -1.7191387 6.016983 -1.464092 6.664242 1.8879983 -3.080052 -3.2908993 -3.9663517 8.586039 4.1266747 -1.4550986 -1.186249 3.5625882 -1.429859 -9.07882 -15.093149 0.18506375 -4.8520947 2.7051725 2.0643957 -5.58658 -12.633519 -3.7289078 10.8157425 7.3688097 2.3574705 0.5909131 12.27038 -0.11239207 -2.541008 -11.279937 1.6975458 -0.4847436 -1.0555382 3.719978	25-hydroxyvitamin D2 is a hydroxycalciol that is vitamin D2 in which the hydrogen at position 25 has been replaced by a hydroxy group. It has a role as a bone density conservation agent, a nutraceutical and a human xenobiotic metabolite. It is a hydroxycalciol, a seco-ergostane and a vitamin D. It derives from a vitamin D2.
11088249	-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.529767 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119584 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.842369 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961	Beta-D-Galp-(1->4)-D-Xylp is a disaccharide consisting of a beta-D-galactopyranose residue joined to a D-xylopyranose residue by a (1->4) glycosidic bond. Used to diagnose hypolactasia (lactose intolerance as a result of lactase deficiency) via presence of D-xylose after cleavage by lactase. It has a role as a diagnostic agent. It derives from a beta-D-galactose and a D-xylopyranose.
25245837	0.868565 7.6324663 2.6214933 -1.6291519 1.9720373 -14.271175 -1.3532722 3.7010958 4.1345987 2.942053 4.3504086 -5.5578394 -3.532088 7.0107913 4.25952 -2.9829388 2.399649 -2.417304 -15.585529 7.1597986 -6.40349 -9.311041 -6.108958 -5.8373914 -5.614611 1.4139413 -0.19041714 5.425294 -1.4541522 -4.3614025 -0.88201046 -0.81866026 3.0282788 4.883599 8.355541 1.925032 -0.08267262 5.991676 0.2897604 -0.7275349 -7.6929994 2.9679694 -0.58367777 -2.9642537 -2.5636656 0.4488257 4.555461 0.04153196 -1.3692839 8.065304 8.692189 -1.3532467 5.8981676 2.0860817 6.9112825 -0.6110878 -3.808831 -0.16007574 -5.3054667 -1.2555476 1.5650951 -3.7499626 -0.44407746 2.8852062 -1.3288004 0.7749421 1.57672 0.6867939 -0.3114378 -2.481654 1.0809741 3.6285267 -4.8841105 3.5916927 -0.4886969 -3.3240757 -10.664967 7.693309 1.7810965 2.9564383 -1.7466682 -6.625832 -2.4352448 -1.2973357 0.2964512 -1.449362 6.416179 1.5158162 6.7792654 -2.576559 -1.4224496 -3.6643438 0.214674 0.50161415 -1.2683996 -1.0097494 6.907348 0.7541845 -1.4152194 -1.3545755 4.2595935 -0.73680735 -8.847465 -1.6148216 4.041883 1.5716412 0.21378964 -3.0365076 3.5599873 3.1315956 -5.880368 -0.5787117 0.23705244 -1.1055723 11.1481085 -4.127223 -0.39076412 -0.60401905 6.2019386 4.5304346 7.0142903 0.34091863 -10.966965 -2.221197 6.123605 -12.081068 9.015269 7.620587 -4.572581 4.7962914 1.8360132 2.1179123 -8.114145 6.0895376 13.186003 4.7372484 4.5919504 -3.4456232 7.589465 7.3266573 -2.6740427 -0.07784587 0.59528035 4.0858707 15.285778 -6.592975 -2.4289422 8.947186 -7.440447 2.4475217 9.728994 0.10267724 -10.91324 0.0641889 -1.3397951 4.91663 9.634915 5.4281993 8.392851 -5.1747117 -7.7144217 1.4422846 -5.868042 -1.8796781 5.6790934 -3.6288235 16.928646 4.506056 -7.297079 -2.0295968 4.6928325 5.8314867 6.8859386 -2.8200657 0.05760873 -1.5908608 8.248531 4.399074 -0.19671667 0.52458096 -2.2699485 1.4910132 -8.175992 -2.0198457 2.0377378 -2.2624438 -0.19822457 -3.5607605 0.09881191 -0.22743747 5.7712617 3.2663178 1.4745347 2.3368046 -4.411632 2.2826302 3.301905 -0.5721781 -2.4055638 -0.43290597 -2.0145006 -5.9705987 4.892129 7.6749887 3.6496644 0.6444236 -1.8292644 0.4653006 4.3195214 6.508213 0.15944368 0.6725873 -3.8973413 -0.88055515 -1.3239876 3.4654925 -1.5309464 2.354684 4.717495 -3.9551811 -1.086931 -6.021932 -3.5476463 2.726255 -4.544133 -6.0422735 -1.0118365 -0.4152943 1.9851655 -0.8264673 0.8044841 6.3123174 2.1315823 0.10906751 -2.776907 -0.6462607 5.4293346 -1.4305837 -4.099798 -3.523674 -0.42268315 -2.5839422 -1.4887573 -1.6527607 5.767479 -0.21571153 1.2140119 -2.7625427 -0.92303413 0.32041952 1.6935278 3.9008517 -1.0345722 1.6109245 0.9862348 4.8203473 0.30951786 -9.500066 -3.1514401 -1.0374432 -3.41836 -2.7352934 -0.42983383 0.9303632 -0.9256859 -3.16426 1.3345522 1.5758159 3.5246415 0.8733578 1.6871107 1.2104955 2.5037007 1.8635015 11.787584 5.6831284 2.167614 -3.9594963 3.287526 3.0194378 0.24910337 -7.489139 -4.0042806 2.0003839 5.6716127 -6.339898 0.5812142 -3.998413 6.8027773 1.3438579 3.4709227 -0.8129951 9.875961 -1.9612556 3.2823732 -6.7055416 -1.6606896 -0.9612875 4.6460295 4.473805	Arbutin 6-phosphate(2-) is an organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate. It is a conjugate base of an arbutin 6-phosphate.
10451699	-1.2116526 2.600306 -4.3797913 0.29237747 -2.787865 2.421955 -1.5680246 -1.449639 -1.8400087 3.2627087 3.309952 -4.463784 2.42132 11.406154 1.5088457 -5.6253996 2.3808782 1.1149057 -13.406199 6.9900794 -4.0179753 -0.31553423 -3.2680736 -0.92339957 -9.685927 -0.24937078 -6.5121474 4.094745 0.5387981 -8.307209 0.98828006 3.1813502 1.3998513 10.723177 7.474111 -1.7848963 2.8952103 7.3400087 3.5251737 -4.5878606 -0.3082363 2.4080076 -2.3948536 -4.03476 -7.32421 -1.9269083 5.9738007 -5.1756105 0.086783916 -2.4678457 7.7866855 -2.7325194 3.913224 3.5807652 4.0197463 3.4743445 -0.5020174 -4.0159183 -4.874569 -5.9552956 2.1725967 -4.4641333 3.7714195 10.852086 -1.9634111 0.051762745 0.7538577 0.45601195 1.7938076 -0.75603616 -3.8946326 1.8153336 -11.230916 -0.7790221 -3.1536157 2.2658308 -3.3818278 4.127821 4.324615 1.8889457 0.679963 -0.9213646 2.0450585 7.196917 -1.166309 0.7074501 5.353077 0.4882465 7.7014294 -3.565452 -7.0707746 -6.3233414 1.4309919 -3.1906068 -3.55226 3.0135384 5.311068 -0.8247998 4.3580174 2.6412945 4.5035114 -2.6473749 0.93716097 -0.025654115 -1.5228256 2.951265 6.6071978 -0.7986315 -0.80100715 13.640557 -5.4760904 3.8911312 -9.452363 -5.723324 2.0394282 2.2745667 0.71581066 1.230028 2.074062 3.5020542 5.7104073 -4.5127892 -4.5184226 2.4237344 4.3789887 -11.376429 12.751041 5.739235 2.239151 9.943378 5.111327 -7.0693183 -8.753351 3.212396 7.2369523 0.50732386 2.206472 -1.2867414 5.1426406 0.7272656 -2.2870133 5.034474 2.23521 2.1335816 7.0498247 -6.079251 -6.029863 8.30369 -8.38646 -0.69274676 1.2460009 -4.4582205 -6.930825 4.9600325 -6.5002823 -1.0563189 -0.58257324 7.0108366 4.9946895 -4.566919 2.4384375 -1.4609447 -7.8338447 1.6704226 2.1227965 -4.8640847 9.766492 8.011618 -1.3960736 1.2704442 5.293041 1.990741 5.511019 1.579347 5.1957273 -5.4020753 7.3573494 -1.32567 -1.7883581 -0.34425613 2.165181 0.33694714 4.43624 -2.82233 5.2294965 0.72377217 -10.222565 7.5205216 1.9676493 -0.3862149 12.865408 1.0437276 -3.612338 -6.943879 5.125209 -3.504429 -2.0354805 -1.4935472 3.053769 1.0610462 3.1684988 1.5567298 1.8290014 2.2190454 -1.0243826 0.019739822 -0.5800296 -3.0259883 6.570215 2.8038886 -1.5440025 6.702664 6.748646 7.4318933 7.316876 8.708363 -1.9532455 10.90891 -2.6425645 3.750105 2.3571122 -14.30077 -2.3299794 -5.788543 -11.008972 -2.4361148 4.2406573 -5.385399 4.022373 -1.5544336 3.8441644 11.4291 -1.0617187 -6.6960993 3.3974762 6.409586 -1.0857888 2.4260585 -0.47384152 -0.46643293 6.981185 -4.6428375 -3.00216 0.85435 -4.443845 -2.4533226 5.196977 -1.5399023 -8.040054 -1.9458693 0.5096039 3.2404191 11.662004 4.025418 -2.1938 4.3292294 2.2307453 -3.5821095 -0.17605686 -8.338836 -2.089608 1.0134977 -9.064527 3.2467642 0.39489794 -1.9176662 -1.7869514 1.154848 2.3243456 1.672018 -2.2710853 0.3907664 6.9870696 2.5148652 8.95941 -8.877471 2.2927165 4.6904154 -2.591989 -4.1012335 -1.1347709 -2.6453776 -6.721009 6.1893215 3.2754006 1.6739314 1.4650655 -1.7319624 -3.319076 -0.9417213 6.0676374 -1.6657163 6.3538938 -6.521303 1.6439519 -6.237858 -3.737847 9.799745 0.99839866 -2.726645	7-(trimethylsilyl)-2,6-bis[(trimethylsilyl)oxy]-7H-purine is a silyl ether that is 2,6-dihydroxypurine carrying three trimethylsilyl substituents at positions O-2, O-6 and N-7. It is a silyl ether, a member of purines and a N-silyl compound.
52927210	6.717828 14.126063 5.7465596 -16.050085 5.372558 -14.432906 -5.74432 14.68503 -9.386162 7.4234176 14.274454 -18.307608 1.8487121 -7.9466944 -4.4618125 -8.718221 -2.8863602 13.492466 -23.489403 0.32251826 -14.072778 -8.576617 -0.35895675 -29.226048 -7.4975343 16.34475 0.3128548 19.074064 -14.259488 -12.731324 2.8963223 -11.189483 -3.9472826 13.410288 16.894026 13.123243 -11.595976 33.555584 -5.195838 14.348551 -7.792304 -18.310263 -3.4310927 -8.687127 -24.163944 -1.1522632 -5.3372293 9.016377 -1.7659419 15.988272 18.714363 8.796694 13.201747 12.713947 13.5154085 -17.729424 4.249542 -2.9756455 -1.5304917 -8.499371 -4.4988537 -26.053751 5.216327 30.434542 13.017686 1.1652938 -0.073408514 -4.3987265 10.586257 -2.1315331 -1.4741048 -1.986454 -12.616643 15.721794 -5.5418353 1.5738046 -5.1173716 15.137552 3.2615867 5.2508435 -16.210045 -5.0708637 0.6998611 14.520704 4.928035 -0.8342747 12.0313835 10.526941 29.936869 -14.6424265 5.5450096 13.780526 13.156135 -3.0059602 0.73444265 -1.7224759 7.4218836 -2.3761163 14.64582 17.14675 15.283667 12.141208 -12.70311 -2.6632836 -21.559261 9.8476515 4.8342466 3.1070845 7.9888167 22.658648 -10.655331 11.108816 -18.79424 -3.1035268 5.8345695 -0.88739777 -5.978584 7.7711086 14.875023 19.816143 27.122297 9.237335 -21.059505 -2.178112 9.930883 -34.02225 19.086723 26.314621 4.0036974 16.413393 26.228407 -14.435321 -11.016214 12.655075 19.837408 -5.5934887 11.504704 8.447814 32.752476 0.39810768 -16.651587 1.4501057 -0.70421267 11.497828 29.199396 -36.00824 -10.808286 28.8537 -20.52279 4.959371 10.836234 1.5451663 -17.448456 5.987053 -13.277614 10.751584 17.12386 27.983236 36.358665 -2.9256546 -24.266745 3.7783928 -16.635536 -17.177324 18.233606 1.5626336 18.925913 20.770555 -13.273008 17.726757 12.398988 21.515112 -2.2006958 0.5214851 -7.394037 -2.858173 34.90046 13.106886 -27.216707 -29.998577 1.920242 2.766459 -12.166389 3.8061898 17.166498 10.958743 -2.5152388 2.1390703 13.094245 19.655092 6.116139 31.307201 -5.8242354 -1.3582243 -2.0017138 3.1911178 3.5528479 15.941007 9.2916 3.5587187 -18.881674 -3.3958807 9.946445 10.9839325 6.43626 -16.604244 1.6121615 0.9360822 0.22664255 5.02505 -9.319734 -3.2883148 11.126336 -20.16877 -2.0125892 -0.24779393 -16.736513 -2.1924233 24.9236 -8.38364 -9.257387 12.3761015 -12.189689 12.827999 -43.01319 3.2872574 -12.772383 2.7635236 -15.029836 16.811363 1.7403257 7.4207463 -14.081754 -12.301057 2.161859 1.1419419 29.314928 1.0098437 -12.154181 1.9550967 -0.8797939 -6.772374 8.755104 -7.9309664 11.286752 7.2068834 4.673673 -6.7769547 -7.462841 17.467558 13.964825 -1.96104 -2.5804563 2.5353396 3.6593401 -6.1903133 12.720567 -21.221495 -15.625948 -7.9648438 3.8252504 -14.00361 1.0734681 -11.055624 15.9509 -2.5475004 1.0313264 -15.347972 17.700657 -9.687482 -11.459486 -7.1475563 4.074833 2.581677 6.4864388 29.798857 -11.123562 -16.14393 17.2447 -8.018323 -9.252079 -4.8679485 -9.021586 -6.132648 21.461155 7.072017 4.863993 -3.836613 15.129886 10.604887 20.132011 3.811004 16.321112 -2.4369369 9.941689 -18.928074 10.067744 -1.2089852 11.113092 14.354842	1-icosanoyl-2-docosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as icosanoyl and docosanoyl respectively. It has a role as a human xenobiotic metabolite. It is a phosphatidylglycerol 42:0 and a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol). It derives from an icosanoic acid and a docosanoic acid.
102196664	-1.0462532 5.12742 -4.106283 -3.4515579 3.8964596 -7.328798 -5.513749 4.648315 -3.2740655 3.0231628 4.3477173 -6.2700615 1.172487 5.22493 3.6367476 -4.308486 0.7015684 0.19819245 -9.172667 4.3473463 -5.837736 -2.7376475 -1.0638645 -5.373823 0.05524677 -0.4160587 -0.0028976202 4.1006303 -4.4576335 -4.860733 -1.7522924 0.4636321 3.0562413 6.233005 -0.2376099 5.792054 0.8642821 3.7704525 0.8389887 0.52680856 -2.4210658 1.9537064 2.0581236 0.26789525 -5.578997 -0.617768 7.663268 -4.194381 -2.3831499 2.958937 4.1493406 2.2943213 4.935339 4.2028313 -1.7540853 0.94778 -2.445361 -3.3456142 -4.0508623 -3.6416113 1.7136948 -1.4777625 1.771036 0.9111041 -5.5447555 2.777782 0.15349114 1.6965063 -1.1540688 2.85248 2.0905302 1.560555 -3.1905522 -1.0485079 -3.1895883 -1.252353 -6.5021505 4.715349 7.480501 7.931334 1.931302 -4.8441734 0.7196126 2.934843 -1.2199316 0.07628828 -0.93262666 2.3809457 6.4785933 -2.0817475 -3.743636 -4.7752895 -2.085085 2.823719 -0.23837784 1.6462238 3.796415 -2.7701235 -5.057488 1.4429379 -2.6391118 -3.2787507 -5.9146333 -1.259452 2.78632 -0.7912878 -0.6699822 -3.8861454 1.855068 3.1354277 -7.3164144 -1.8224654 -4.044131 -4.1979995 4.044352 -1.4255786 5.7037086 2.893978 -0.6643881 8.139983 3.8550384 -3.4322805 -6.341233 -3.0216074 6.987605 -4.182811 8.562928 3.1394207 0.68612707 3.2890708 5.7471337 0.5333886 -5.234842 4.3935537 6.1430387 0.2646547 -0.2240451 -4.82336 4.46421 4.8692465 -2.0609155 -0.42357868 0.5857998 2.9815466 9.623971 -5.7825627 -3.765614 5.1872215 -7.2064776 0.47764903 8.860067 -4.6635838 -5.9616113 -0.213159 -2.710534 -1.0278548 4.45222 0.9284326 2.79425 -6.1805453 -0.8790375 -1.1116335 -7.4755883 -0.8903725 4.1343436 -5.616945 9.910127 3.39641 -2.3042016 -2.5539107 1.0274588 -1.7732586 8.265447 -0.63195145 2.609978 -1.5309714 6.5126147 1.3916676 -2.9120603 -0.7615732 5.8477244 0.46115828 -3.0419042 -2.2761383 5.4949126 2.5633917 -4.5860534 2.1249533 -0.33408222 -0.3570206 11.434871 0.49189013 1.7640051 -1.2235323 -4.231981 -3.1685789 1.9468307 -0.33832708 -0.52330947 -3.5971742 -0.8355304 -10.033053 2.755761 3.9817007 0.09528144 3.771906 1.4393399 -1.3006151 7.6869297 5.021429 -1.6716884 7.244397 2.7416296 4.741109 5.3397703 3.3373067 -2.4546108 2.1576774 -1.7275943 -2.4452446 0.28682113 -7.8991313 -7.6184225 -0.3266715 -5.8094783 -1.389035 5.5774302 -1.7233114 1.5859665 -2.3615541 0.27861878 8.816752 -0.0077896975 -2.3255017 -1.129292 2.4861023 0.14698306 0.6689952 0.644621 -0.06311276 2.1302168 -4.55336 -3.0101724 0.61334145 -1.2363983 -2.2326295 5.7886386 -1.2400073 -3.0529778 1.5332825 2.2182353 5.068829 3.3808296 -0.47469455 -5.915298 0.37569702 4.052781 -3.4492161 0.8502219 -6.532262 0.497814 -4.00389 -2.9920166 4.873105 -3.3008633 -2.1038609 -0.97929615 3.1163876 0.42609712 5.0445294 0.5655211 1.2078722 3.286216 7.40087 8.885528 -5.445445 2.2262583 2.383709 0.070846856 -0.8407112 -5.227187 -5.1199026 -1.2685717 6.210444 4.8483305 -4.6629066 5.8383975 -0.14248769 3.6447482 -2.6382487 6.989489 -2.1193652 4.685348 -2.7524588 0.08953047 -4.951322 0.6950316 3.1757805 2.278002 1.7369163	(2-{[(4-aminophenyl)sulfonyl]amino}-1,3-thiazol-5-yl)acetic acid is a sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
151255	0.5123247 3.33019 -3.2227418 0.25892752 -1.9948924 -1.678806 -1.5902286 1.1256831 0.11163257 0.8666157 -0.013906121 -2.454621 0.61265546 3.9625578 -0.22567111 -0.3109684 2.4431727 0.8211854 -2.4895656 2.8741882 -2.2973292 -2.15615 -2.2812278 -1.9274341 -0.9710464 -0.049235705 -0.6015433 2.421055 -0.9930712 -1.6841656 -0.39997816 -0.86578244 1.980536 2.9650555 2.5756695 1.9286501 0.25871137 0.5526601 -0.22924754 1.3094587 -1.3903296 1.3935194 1.4216819 -1.205525 -1.1915898 -0.92864954 1.5683426 -0.68104887 -1.9399011 0.43669304 2.6198144 -1.0646222 0.41444013 1.9344188 0.1974274 0.3580851 -0.55487365 -1.1560808 -0.64779884 0.00652086 0.02923083 -0.98846495 -0.9418554 1.2060871 -1.5819862 1.6285071 0.7676121 2.8926728 -0.6737766 0.29371992 1.3540484 2.1252263 -0.74309146 -2.584295 1.0424174 -2.2927175 -1.7380701 2.056501 2.8538868 2.945393 -0.77332157 -2.9429412 0.31158984 2.703066 0.90413976 -1.6426833 0.0059426725 -0.20218822 4.349984 -2.6182985 -0.1422435 -0.50072396 -0.75965667 1.3015481 -1.7331489 1.6169677 -0.18228671 -1.5481951 -2.4903831 -0.47993743 -0.15770876 -3.1568198 -3.464942 -1.1177535 2.5256524 -0.93925494 -0.7116566 -1.4560736 -1.479209 2.0479677 -0.78535974 -0.9093038 -0.6487009 -0.400703 2.4313128 -0.92559403 1.2466899 -0.37758934 1.9399576 2.772933 0.38441044 -0.3218841 -3.0463648 -1.4659821 2.491838 -1.9892018 4.3365817 1.7566061 -0.03572061 2.9935112 2.8723054 1.1208341 -4.189022 1.0280644 4.892681 1.3078747 2.132274 1.2487977 3.5844512 3.8869755 -0.6043608 -0.85964966 -0.4875983 3.1579275 1.5193158 -1.331404 -1.8827881 2.1757941 -1.1871457 0.20154862 -0.059202977 -1.2100977 -4.8351655 -0.2621247 0.35879713 -1.545518 3.8994782 0.6013015 0.9556099 -2.2594697 -1.7982161 0.7183669 -3.517821 -0.84869814 0.002561897 -3.1798697 2.8991241 0.9159916 -1.4705353 -1.0013622 -1.3023294 -0.16245699 2.142536 -0.48359036 -0.17918938 -0.73271775 0.14948812 2.4213717 0.55456555 1.7255414 1.8208535 -0.5182898 -2.3735998 -0.8489917 2.1906874 -1.7323012 -1.7763536 1.2772148 0.11055155 0.12279164 3.5724952 1.4698887 2.3583558 -1.0924389 -2.6074646 0.41531605 2.6562278 -0.65170074 -0.4647346 -0.58836603 -0.5893421 -2.6111348 1.5204384 3.077129 0.2496148 1.7611884 2.1427412 -1.8546017 1.6432433 2.27317 0.8681362 1.9212433 1.026927 0.060919367 3.6997278 0.03269404 -0.9269233 -1.1930681 0.29414058 -0.19512884 1.1791207 -1.8083621 -2.6291003 0.30891952 -2.5540285 -1.3025866 0.6576204 -0.7382653 -0.79453915 -1.8264039 0.1041777 1.059064 1.117421 -1.2189989 0.32319123 0.36521953 0.9355469 0.015761895 1.0490198 -1.4265329 -0.6960221 -3.555664 -2.9547372 0.92800176 -1.41018 -2.6913693 2.3967783 1.216835 -0.15801314 -0.862457 3.134225 1.4817073 0.09885697 0.69241935 -1.1675038 1.4332741 3.1498146 -2.6043057 1.2831589 -1.534284 -2.2822356 -1.5155427 -3.1442277 0.44440594 -4.438329 -1.7535421 0.7015978 -0.0038105845 1.0023891 0.20011422 0.34131455 0.8185201 0.3572842 4.1258307 1.3743231 -1.6181984 0.72344035 0.06371918 -2.0595474 -2.4282906 -3.679559 -1.4433614 -0.520782 1.0447915 1.3254952 -3.487393 -1.6547621 0.29243457 1.6115192 0.3147438 0.44589293 -1.6413265 2.8446908 -0.50096345 -0.20848641 -3.1415355 1.5571852 -1.5125514 0.31010932 2.4247463	1,4,5,6-tetrahydro-6-oxonicotinic acid is a 4-oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a nicotinic acid. It is a conjugate acid of a 1,4,5,6-tetrahydro-6-oxonicotinate.
16723677	4.563469 9.002905 -4.71177 -3.326258 -8.610462 -9.274842 -9.191759 1.0184216 7.0038586 9.9593 5.1791654 -3.2273247 0.69468135 15.473069 3.410978 -1.4386292 12.327209 -5.0437884 -16.42503 7.0719113 -1.6457732 -15.132303 -11.329341 -1.5359428 -9.444589 -2.3263035 2.9546757 16.360167 0.7807779 -7.765689 2.5562632 -3.8895726 -1.745127 8.390347 13.010625 -0.91785115 -0.44435441 8.360553 -2.5276444 -2.2367027 -4.1645 10.732709 11.768677 -4.6710615 -2.046238 -9.736028 1.587976 -1.102399 1.316224 9.9240055 11.507996 -8.258271 6.8676248 2.1579432 7.522793 4.4293 -3.6247976 2.9929414 -2.5642934 0.38501132 6.2606955 -4.795127 -4.642855 14.451075 -7.354759 1.1250938 5.4709616 4.027621 3.3053277 -1.485848 -0.2704147 5.255439 -9.017402 -0.5395554 3.0763595 -3.1425273 -12.401263 11.582073 6.459041 8.716023 -8.216756 -3.0427918 2.7066352 8.990013 2.0292149 -7.6759205 4.470571 -5.6872253 14.659955 -6.850513 -2.209439 1.5536389 -1.7706397 5.142384 -5.294488 1.3824469 7.344361 2.0174694 -2.7212214 -5.9204297 4.2805405 -11.371153 -11.9361925 -0.64307153 5.4383616 4.2619615 -3.7785506 -10.852664 -1.1239483 4.850927 -5.5521326 1.6625583 0.09306799 -2.0867703 10.257617 -6.285842 0.45611277 1.7067839 8.689002 7.583414 2.300168 1.6593497 -1.8048091 -4.8109303 6.675926 -16.559456 13.257639 3.7574773 -4.548528 11.579564 5.5343914 3.8623924 -15.054176 7.1637664 17.499544 4.8049073 3.4344869 3.6698682 12.332443 14.812633 -3.3710938 -2.9702349 -5.5025067 4.040846 10.353114 -12.5104685 -4.584785 7.3738146 -10.9099865 -0.1504671 -0.8424763 -0.63609654 -15.377591 4.8649993 5.5138893 -0.91716695 10.001654 8.53616 8.933155 -8.193724 -13.868897 3.5317125 -4.571238 -6.7752237 -4.9844847 -1.8467956 15.440547 9.426899 -13.93146 -2.6613007 3.561657 10.690427 3.8216367 4.752469 -3.8321033 -2.8977184 4.927739 13.332197 -0.06865026 2.3138018 -1.4783148 3.5229602 -11.3428955 -1.8433946 1.4719559 -4.344222 -9.421305 1.7747414 3.8776646 1.0336242 7.3431416 7.61108 2.8252854 -0.58427787 2.3243654 0.17112799 9.045259 -1.1734456 2.319242 7.059958 -0.12013622 -6.5935345 4.933519 12.774311 2.355464 1.8912004 5.4654884 -1.7392287 7.0794396 8.432386 3.2122827 -1.2736825 -4.533193 -8.565886 -0.94555646 6.3246846 -0.3102335 -0.9600399 3.758799 -0.16392612 1.8511761 -2.4048028 -5.027369 5.703908 -4.5769396 -7.1957655 -3.9007635 2.539226 1.9913377 4.3572073 5.9780593 3.9416802 5.879279 -4.060851 1.7633444 4.8775396 4.9782853 -1.1556525 -5.6088004 -9.225554 -3.7576787 -0.9105307 -5.2755847 -0.5048139 -0.86732274 -4.134601 0.562744 1.5181668 -4.4736633 -8.836288 3.0071425 6.148115 -4.533674 2.6510558 2.2355819 6.2648253 4.2054944 -7.6557374 1.7054073 2.1163712 -6.3150816 -1.3250741 -4.328711 -5.579755 -9.48454 -1.6854475 1.8409356 0.24616526 3.7707474 -0.9963068 -0.09446443 -3.3257177 -0.8640639 11.427454 4.60154 -5.3874044 0.46980548 1.4410906 2.1789284 -2.7816625 -16.213501 -3.2978365 -3.7797275 4.8195767 2.2289972 -9.927535 -6.7617908 -2.3222504 7.781986 4.7835765 4.923489 -2.4294357 17.654463 1.0778868 -3.1433628 -18.6487 3.678414 -5.0005374 1.7134725 9.385937	Michaolide I is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, a macrocycle, a tertiary alcohol and a secondary alcohol.
11434448	-1.9945605 7.0888886 -6.1200867 -4.751681 3.8592968 -6.702777 -12.693139 3.0931199 -3.4498072 -1.3275437 7.3253417 -8.653426 -1.9668853 10.424795 0.80442214 -1.3234448 5.067607 -0.82771313 -12.692202 8.823177 -10.016428 -2.7215579 0.60057217 -7.800124 -0.78622234 -0.8776225 0.7687067 6.4567857 0.60359555 -4.479952 -1.1360079 -0.8663273 6.1326222 8.313594 -1.6650178 6.5342855 8.899503 2.137317 -0.50362134 -2.3784633 -4.1557636 0.46400154 1.1837182 -7.109987 -3.9491663 -4.205427 9.27778 -8.981643 1.3427898 2.9115338 7.288206 2.8154533 6.5124035 4.222842 -1.8464227 2.2812161 -2.6036232 -6.6053476 -7.326305 -2.5101476 1.1785548 0.27890348 1.1733534 2.576912 -2.3107064 2.9496078 2.5016422 3.0093195 -1.5331575 6.6957273 1.2399741 4.5000734 -2.6148658 -1.3902112 -5.3426676 -1.1783208 -1.9831021 6.8040977 14.071056 9.292678 3.910655 -4.417152 -0.13046047 1.2786428 0.36082727 -4.4052434 1.1753432 1.1234393 13.373668 -3.1580281 -6.483263 -10.613061 0.5103284 0.610493 0.19639948 3.8825555 0.6432563 -0.3050067 -8.676515 4.344037 2.4692302 -5.47312 -7.2282495 -3.3692799 2.8423843 2.8305883 0.058597773 -0.19960877 -1.465194 4.753943 -3.8129618 -4.301282 -2.7302692 -3.965637 4.731708 -6.8060045 1.7754734 5.52996 0.36740667 6.096521 5.1410336 -7.74636 -6.3967032 -0.30583084 6.3491397 -4.065272 9.626542 7.2211204 -1.0547898 1.5987391 7.9869437 -1.3745139 -13.518515 6.874792 11.62131 5.027585 -1.95713 -5.909007 3.2940464 5.7392874 0.100375414 -0.41785812 0.049909815 3.5072956 9.439684 -14.025993 -5.125068 5.070841 -9.433763 0.6791428 8.617949 -6.7450514 -10.31495 4.2485223 -1.8328921 -3.3714464 7.4425015 2.4284437 -2.554038 -8.209752 -0.40466076 -3.253414 -7.4222918 -1.5726801 4.1197696 -8.494044 14.837231 2.3658862 -4.2632737 -3.4427927 -3.5878222 -3.3218675 13.983166 -2.276601 7.1157336 -6.9805903 5.674446 -1.628639 -4.8484473 1.9822642 11.006508 1.7131029 -3.5827675 -3.6340342 9.113736 1.161299 -10.887608 5.721024 0.3465974 3.1427064 13.108752 -2.3850617 -2.4610705 -5.269738 -5.234776 -5.5140586 2.490593 -3.7219324 -1.5810986 1.1672328 6.0660086 -8.831965 1.08165 0.67098516 -1.0179458 3.7780404 -1.9601282 -2.948088 8.756822 2.21215 -4.2960668 10.975374 5.398243 6.227721 8.807711 4.015719 -4.3900805 3.1893315 -7.9106264 -1.9351573 5.830808 -13.05007 -10.4461775 -5.0366507 -7.6267166 0.8069979 7.5108423 -8.124778 3.8285851 -3.6533663 4.2276955 13.894922 3.0732098 -4.2672315 -0.533811 3.6152186 -1.789929 4.0768394 0.8382007 2.5452955 1.1696554 -8.051134 -6.136742 5.8847036 -1.3322197 -3.8514357 8.003807 3.4800467 -9.791045 -0.20164278 3.4594412 8.836125 9.782068 -1.9558027 -10.018801 -1.3912853 6.335586 -3.7295837 4.956447 -8.916575 -0.7545292 -1.2408127 -5.665612 6.0849185 -9.582797 -2.5631418 -1.8202517 1.3963401 1.1886057 3.9092662 5.820814 -3.5744953 2.6865253 9.974792 16.598032 -9.759006 2.674466 6.698405 -3.2181134 -0.40717787 -11.823584 -4.7449217 -5.399487 10.111543 3.527025 -0.5105561 2.6715245 -3.315234 1.663422 -2.6117756 3.8631275 1.7559906 8.271131 -7.8692837 3.776984 -8.107552 2.2879984 7.9425383 0.1595507 4.996133	Bixafen is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 3',4'-dichloro-5-fluorobiphenyl-2-amine. A fungicide for use in cereals for key stem and leaf disease control including strobilurin-resistant septoria. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an organofluorine compound, a member of pyrazoles, a member of biphenyls, a dichlorobenzene and an anilide fungicide.
1427628	0.23249699 11.82109 -5.4427643 -3.1730826 0.84482694 -10.906891 -14.2664995 2.6255586 -6.544758 2.7520046 6.168769 -8.431401 -1.9380684 16.334995 3.2021186 -1.0473611 9.360952 3.7208495 -12.230203 10.395365 -8.8342495 0.78294194 -4.3771434 -12.504855 -0.98334527 -0.9017036 -0.91749275 12.957767 -4.252887 -1.9328735 -1.4500856 -0.26405045 6.3085866 8.225079 1.5661521 4.526535 5.336695 3.858728 -2.9918752 -3.1173847 -4.6675453 3.1516364 5.1098537 -5.2058535 -2.119376 -5.194545 10.448552 -7.612147 0.32445845 2.6145003 8.037529 -1.2428471 4.3300858 2.516272 -5.7483063 0.13631491 -5.67301 -7.013683 -9.92289 -1.9781137 0.8197587 0.6910209 -3.65549 6.752407 -2.146932 1.864638 -3.8459015 2.7420342 -0.24563947 3.905041 -0.35440922 5.8857436 -2.1213753 -3.0973349 -0.94148874 -5.013209 -4.626663 15.030505 13.279466 12.801283 1.4670844 -9.255364 1.6409111 3.7654965 0.023200244 -6.5339866 1.8672739 -2.7763207 15.794609 -5.941851 -3.6970963 -9.94934 -2.1313033 1.7741618 -2.5750482 7.187872 -5.4563627 -0.9352092 -10.375563 1.4270632 -2.3705876 -11.159365 -11.390391 -4.8266306 8.391082 3.8612247 0.6037315 -8.239253 -0.20899788 4.996432 -2.6071446 -6.4102116 -5.372344 -3.0839884 15.649371 -11.076192 4.5112653 2.454892 3.5184324 9.957604 3.1713305 -2.3376245 -10.968238 -0.39257738 14.21659 -12.642283 12.6965 9.451159 0.52000666 6.036041 9.038998 -1.295861 -18.402582 8.8959255 16.889498 6.4908643 -0.6327438 -5.634755 3.7213526 10.329236 -5.1554265 -1.718619 3.4764998 8.927789 14.765333 -7.828406 -5.552062 7.321741 -10.072761 5.890774 11.693856 -5.745332 -17.07353 1.4444424 -4.254647 -0.29451934 9.572823 1.1957283 3.760957 -12.726058 -6.1746874 -1.953408 -11.406886 -5.872029 3.6599827 -9.292035 19.341858 7.0026684 -5.112712 -5.8303733 -4.7696075 -2.8462605 12.478142 -3.903269 6.9787354 -4.5909624 4.7659655 3.7491105 -8.84957 3.3028798 12.980347 -0.14518978 -8.377451 -3.0725427 9.845787 -4.0299463 -8.303061 4.7083664 -0.7924535 2.5356874 14.729381 -3.557929 2.3394 -4.4568853 -10.630611 -0.93283635 5.6300254 -3.5166116 -2.0863204 0.32183036 7.1973023 -12.389418 4.1044784 4.0711436 3.2251961 5.5764956 2.2351325 -3.4194849 8.161733 7.3670325 -0.21429455 9.902122 2.6057553 1.6505826 12.930821 2.0448372 -1.4993085 -0.22191682 -5.418041 -2.8373249 8.920856 -16.004244 -9.630304 -8.037874 -12.694207 -4.3438706 6.6738815 -6.069943 1.9717077 -3.6085806 2.0572534 10.064057 4.8170357 -2.0252237 -2.3421829 2.0771532 -3.2323222 2.8691702 2.177915 -1.8864118 2.561417 -12.396115 -10.379422 1.6453463 -4.6754756 -5.4470677 5.9361176 3.2834702 -6.3951173 4.050246 9.069824 10.59386 8.274867 -1.2003671 -8.262504 1.9491167 7.747495 -11.27483 1.7868603 -11.473158 -5.126925 -4.1025877 -11.004712 7.4158673 -14.082206 -3.559946 -4.863298 -0.6213403 2.8760805 7.1365147 2.9468267 -2.0055375 1.2313193 13.701883 17.980577 -8.068797 2.29052 4.1631303 -5.3970785 -4.1656156 -15.983854 -10.192022 -10.529388 9.201045 5.284563 -7.8635163 4.594475 -1.6834726 8.915794 -2.561941 2.3971062 -1.8202064 16.19852 -6.461445 2.9899473 -8.87502 2.231617 -1.1350346 2.59458 8.162629	Trans-Ned 19 is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has a role as a nicotinic acid adenine dinucleotide phosphate receptor antagonist. It is a member of beta-carbolines, an alpha-amino acid, a monomethoxybenzene, a member of monofluorobenzenes and a N-arylpiperazine.
81832	-1.2378451 1.1556225 -0.8807106 -1.5501926 2.4435103 -5.0645757 -1.6843792 2.9735763 -1.4693643 2.9081433 3.1496284 -4.29884 -0.9624429 -1.2285165 1.000042 -4.629026 -0.46501905 -1.3922644 -5.367599 2.5592055 -4.494424 -2.669149 -2.719922 -3.9797106 -0.1756674 2.2273133 2.1399174 2.537015 -3.8410275 -3.1133795 -1.8094978 -1.3079762 -0.5690031 4.7654924 0.94521546 2.3258693 -1.7695417 4.8889365 -0.58483684 2.1781244 -2.6608844 -1.2486265 1.1417117 1.2362487 -5.486986 0.45355746 1.3375918 -0.21860534 -1.9469906 4.3851967 0.6820226 2.363487 2.0645154 2.761128 -0.17886454 0.64848506 0.08386195 0.98697084 -1.7074118 -3.2242074 1.9487205 -0.18373847 1.916373 -0.032268584 -2.7072024 0.43614137 1.7077639 1.1017497 0.07671569 0.9121722 2.565823 0.4322878 -1.9392068 0.24511212 -0.93547446 -2.1677253 -1.9998019 2.2588334 2.510802 4.2794533 -0.72527194 -3.2621639 -3.5197785 3.194304 1.1067961 -1.0213435 -2.2121265 1.9134904 3.0208108 0.1870982 -0.70656854 0.49822718 -1.5671723 2.2807229 -0.22084033 0.21067378 2.4088602 -2.406865 -1.1936649 2.5235503 -1.2435061 1.5525415 -3.9616911 0.78464186 -0.17453082 -0.33512884 -0.9594701 -0.9518022 1.2260547 2.3344946 -5.5441504 0.14390355 -1.077866 -1.1891522 2.2467594 -0.86588234 1.5914209 1.232171 -1.8405486 6.367275 3.1347175 0.3064687 -3.113207 -1.8848968 1.355804 -2.5406234 4.1520953 0.7322326 0.4479322 2.7221458 4.5051293 -1.5578696 -0.5900395 3.183098 2.032515 -1.6947219 1.5699286 -0.4430416 5.0865474 1.9290558 -2.4758415 -1.7264574 1.5221314 1.7005357 4.948802 -2.5278249 -3.2350116 4.2366176 -2.8847523 -0.041500583 3.087828 -1.6112249 1.2440441 -0.9354539 -0.9012238 0.11309266 3.9268374 1.4153917 3.6633403 -0.8261161 -3.0249813 -0.61123306 -3.30971 -0.9561435 2.5156565 -2.3323457 3.3383262 1.1277771 -3.3544567 -0.4008062 0.27666998 1.4617298 2.0878305 -0.19086939 0.101437084 -0.16950423 5.138441 4.908689 -3.895688 -4.277169 1.6116875 1.8772718 -2.480606 0.86085474 2.541706 2.921094 0.22841814 -0.117685474 2.2611344 1.9560894 4.2542915 4.0319047 1.1777675 0.7834996 -2.3093507 0.28764394 3.287244 2.2278235 0.6362084 -1.0601287 -3.2227497 -4.4683104 2.6228147 3.6335478 -0.06371455 0.2382808 0.46868664 2.0915504 1.1978515 3.3450704 -1.2401168 1.084727 -0.40804574 -1.3832 2.5903852 0.51000756 -2.1794152 -1.7375655 -0.55984014 -0.34478578 -0.95884347 1.2444533 -3.4587905 1.9686325 -2.5032563 -1.5758805 -1.1320614 1.5884476 -1.1702195 2.235601 -2.0280676 1.9481676 -2.9923933 -0.27291474 0.83949435 1.7849104 3.7200682 -0.027827382 -1.2441928 -0.6620617 1.2890699 0.53419125 -1.2702829 0.291189 -0.49584553 -0.6913233 3.429272 -1.2527704 -1.6360002 0.8893088 3.5356793 1.5463322 0.14437032 1.576662 -2.4506764 0.0127494335 2.1851397 -2.6966574 -0.30682036 -2.446972 2.1603153 -3.7614646 0.8278125 0.71479756 1.1624215 -1.1145813 2.092375 2.7316828 2.666949 -0.064472415 -1.5179036 0.09083298 1.6712879 3.0636983 3.775292 0.37696403 -0.99821466 -1.7309381 1.6844099 -1.429557 -2.57991 -1.4211375 -0.69895756 -0.0243427 5.912103 -2.5334058 1.967278 0.92456645 4.215147 -0.9186825 5.825877 -2.806738 3.0608368 -0.55989575 -0.366555 -3.3609781 0.39204258 0.74050844 3.7549741 2.8601146	N-(2-acetamido)-2-aminoethanesulfonic acid is a Good's buffer substance, pKa = 6.9 at 20 ℃. It is an ACES and an amino sulfonic acid. It is a tautomer of a 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.
17203	-2.644607 1.9022365 -0.6711004 -1.4833721 -0.51973945 -3.835332 -3.2990344 -0.5532148 -1.7644663 0.5181595 4.4261565 -4.808003 0.7757033 6.075293 3.1327682 0.47018185 0.7332627 -0.10330102 -6.504731 3.4096086 -2.3020928 -2.0644696 1.0853158 -3.5205882 -0.64227635 -0.40080947 -0.9206169 5.0988946 -1.1007133 -1.6350363 1.31615 -1.5984083 1.2783179 2.685679 1.0602605 2.7840438 -0.112074584 1.1723598 -0.55601925 -0.6490491 -1.0126785 1.5565083 -0.70321506 -3.1834922 0.48594725 -2.6863399 4.1205816 -2.1366854 1.2020246 3.4017992 3.6234848 -0.31300586 1.3622539 1.1140497 -0.6434305 0.639695 -1.4138223 -1.1427661 -1.6735815 -1.34255 -2.432572 -1.9587982 -0.37158138 2.9794981 0.096484296 -1.3168293 0.9436969 0.037713416 -0.9336732 1.8248489 0.80653834 1.4559089 -0.91492856 0.8299555 -1.6217847 -1.223566 -3.6830816 4.980097 3.5946379 4.2914376 0.16259901 -1.9919598 -0.029912218 0.00027453154 0.611623 -2.0616376 -0.07809773 -1.7566137 6.2182093 -1.243412 -1.7639496 -3.79377 0.16971356 0.50602406 1.7056277 2.38062 0.7215585 0.7259891 -2.5064578 -0.091957524 0.57752615 -3.3311145 -3.4305024 -2.0265415 2.1605225 0.921064 -1.1049603 -2.2208505 0.7178465 0.27946508 -2.0405486 -2.9724178 -3.032518 -0.73604536 3.5537372 -1.5758661 1.0304432 0.44648874 0.33219323 2.1073687 1.4393163 0.47066313 -2.689034 -0.10177341 3.5165138 -3.9998543 2.9169502 3.5731776 -2.3134856 0.6816409 1.8819585 0.5988501 -4.9011354 -0.048508525 3.7599342 1.8741027 -1.711331 -1.434171 2.4238343 2.151007 -2.8376396 -0.44807503 -1.3622974 1.4097204 5.32956 -4.7448215 -0.78743964 0.28888828 -2.7983515 1.4942524 3.4154367 -2.1694891 -7.579603 2.3469782 -0.7207693 1.5713007 2.6166284 0.6235178 0.55412596 -4.1389093 -1.4359418 -0.07755465 -0.7091994 -1.9240992 3.7772946 -1.1689969 5.510772 2.6634111 -0.98443186 -1.7704562 0.10572825 1.5989947 2.5583224 -0.6830537 1.027671 -1.179555 2.654653 1.4516776 -3.3145492 -0.50861746 2.1791182 -0.73227054 -3.6947083 -1.1432128 2.4497814 -0.70348966 -3.1805308 1.8650137 0.25991124 1.5043677 1.8215852 -0.17214859 0.63835424 -1.3258367 -2.1348593 -0.21958524 2.0864508 -0.9703384 0.0202308 -0.5395742 1.4801883 -2.393733 2.0297592 1.7903702 0.75237095 -0.13341695 -0.85980165 -0.7802643 2.8827748 1.2418611 -0.008800462 1.9826525 -0.34757754 0.2377644 1.200556 1.0258249 -1.1444087 3.2434034 0.3757717 -1.6434137 1.9539948 -3.8757205 -2.2301702 -0.37013584 -4.4411917 -0.6963208 3.0026174 -0.35664487 -0.6362286 -1.0339663 2.2671719 5.4086723 0.16878846 -1.8708642 -0.22466117 -0.22938749 -1.5100522 0.56109333 -0.52027106 -1.461088 -0.1704607 -1.5436325 -0.44414985 -0.43734813 1.417351 -0.3868796 0.30837387 -0.4765902 -1.7081237 1.1437739 0.4947112 3.2041414 2.3941596 0.9980586 -2.0564349 -0.55759364 0.7710485 -2.3936791 0.3528564 -1.3624346 -0.7498462 -2.0974677 -2.7192748 2.0409224 -2.608005 0.5354917 -0.40810877 0.70373505 0.9305835 1.7071313 1.6503471 -2.440343 -0.9290324 3.5623648 5.552733 -1.5850325 2.310576 2.4538767 1.5753801 -0.41069397 -4.8178325 -3.0649097 -3.4970324 4.1554985 4.067491 -1.8417112 1.7027402 0.29334322 3.262868 -0.03356594 0.97966623 0.7968409 4.4381676 -3.17699 0.51007533 -3.174744 -0.6213466 -0.6783383 1.1990757 2.4092526	Apocynol is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a 1-hydroxyethyl group at position 4 respectively. It is a member of phenols, a member of methoxybenzenes and a member of benzyl alcohols.
6590	-0.5584735 0.6370682 -0.900137 -1.4036399 -2.1493883 -1.853056 0.49341393 0.17007002 -0.59749407 0.06852185 0.99118793 -2.5391674 0.10847667 0.727011 -0.19207981 -0.3665335 -0.1735091 -1.1033006 -2.5299234 1.1909022 -1.9329877 -1.595036 -0.53208894 -1.5252297 -1.3735192 -0.6996 0.12891977 1.964899 -0.6089217 -1.6707634 0.35221815 -1.0571579 -0.4259426 2.270337 1.9709302 1.7684009 -0.48883265 0.59608996 -0.30619815 1.8475482 -0.5534838 0.75311494 -0.19627476 -1.1183956 -1.7117968 -0.40194362 0.8922331 0.41125005 0.07364842 1.7740159 1.902067 0.33582795 -0.100233175 1.0886321 0.9721792 0.60735357 0.6736053 0.42006686 0.04812913 -0.9536216 -0.28272653 -2.1021414 0.92803085 2.7042246 -1.8499042 1.043198 1.8970348 1.2268499 0.13079098 -0.03804958 0.19830912 2.0783122 -2.284792 -0.9302033 -0.9088146 -1.0701078 -1.7423414 1.0264177 0.2189027 1.9655021 -1.0733795 0.02606159 -0.7473415 1.6821685 0.8891623 -1.9105293 -0.99520016 0.41122234 2.2222333 -0.28077438 -0.9912884 -0.52697504 -0.3624887 1.2251905 -0.4500264 1.7538285 0.27874154 0.6676681 -1.3611758 -0.16684121 0.4809613 -1.1299734 -0.766977 -0.46789593 -0.47900954 -0.43618205 -1.8037759 -0.066309854 -0.94853413 0.52670604 -0.39146242 -1.6488936 -1.4740587 -0.4631962 -0.383941 -0.37538236 0.6123779 1.4004858 0.2677621 1.370028 -0.21189946 0.6183828 -0.40668064 -0.012745261 -0.23907936 -1.1775982 2.538115 2.0589945 -0.6216979 -0.29005688 1.8411019 0.20866975 -2.5917385 0.7265932 0.9324629 0.31639183 -0.5387139 0.8152454 3.4189794 0.42052498 -1.2462249 0.11859176 -1.3782182 0.6804427 2.0498495 -3.181119 -1.4315298 0.758631 -0.5177611 0.10487035 -0.8223272 -1.1603951 -2.5173395 1.3584751 1.178038 -0.7048519 0.99951124 0.8513996 1.0426604 -0.84780127 -1.2334094 0.3418171 0.15675403 -1.5842258 -1.1318579 -0.9452144 2.6279962 1.4265393 -1.2465669 -0.3456807 -0.30950207 2.0100117 0.36279663 1.0089176 -0.8493577 -1.2682146 2.0017924 2.3034904 -2.01401 -2.3356566 1.1048841 -0.60138935 -1.7493662 1.0885864 0.8673994 0.8317427 -1.3918597 0.92617166 0.34946305 1.3388399 1.5241089 1.7240214 1.2650077 -1.5850263 0.43036294 -0.9415115 1.3773228 0.67190707 0.52073234 0.026067227 -1.2373663 0.72586894 0.2644477 1.934555 -1.1922919 -0.13001816 1.4896243 -0.12716717 1.1485761 0.81720585 0.43947363 -0.8867127 -0.86733615 -0.15814589 0.86504686 0.4557476 -1.0522561 -0.17579693 1.3929542 0.50751084 -0.67745864 0.31815866 -1.5092187 0.9356173 -2.1137097 0.25588617 -0.90906477 1.5888426 -1.3312125 1.3567041 1.1096781 1.8430179 -1.382628 -0.8188556 1.0743868 -0.06930727 0.30930448 -0.27146202 -0.7874544 -0.9364533 -1.118211 1.4245297 0.42799035 0.46776024 0.27026808 -0.78839386 -0.48714137 -0.13691482 -1.425873 -0.8567948 1.6003939 0.45489818 -0.7414376 0.47843742 -0.5396899 -0.16061468 0.6485255 -0.005419709 0.37936097 0.9667992 -0.11563407 -0.5918958 -0.64173704 0.2269004 -0.33407843 0.85446566 1.2711701 -0.14686127 0.6629594 -0.90854573 0.15463805 -1.1184597 0.13148674 1.6504669 1.5914006 -0.23254903 0.36505085 0.33774048 -0.40280032 -0.8577071 -2.296473 0.4048634 0.106684044 1.1282272 1.5174885 -0.3283584 -0.42783016 -0.024033472 1.0345156 0.44973642 2.6188004 -0.50213677 1.7563312 -2.22423 -1.4372776 -2.4212496 -1.0786954 -0.4031378 0.9480298 0.87655973	Isobutyric acid is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a fatty acid 4:0. It is a conjugate acid of an isobutyrate.
9543337	4.70584 21.7533 3.1404657 -6.583143 6.3666816 -26.755674 -1.8594655 15.68203 5.986138 12.885037 13.423927 -15.272186 -2.3017826 8.662715 5.6824164 -8.2715645 8.150014 -1.7071481 -34.64886 16.195986 -20.4879 -19.492908 -19.294264 -16.914091 -16.616241 6.4171724 5.2810307 18.041166 -7.5667996 -15.229448 -0.6587359 -0.4848327 3.7038531 17.506529 19.129377 8.918651 4.154112 19.514088 0.16856171 4.435048 -13.797273 2.8337502 -5.27282 -7.8118916 -21.10953 0.23256397 7.236474 1.1180525 -2.6091754 11.865495 20.234114 0.32082373 12.151719 11.749861 18.809673 -4.3999968 3.383758 0.16674183 -8.117907 -14.045449 5.3371787 -13.7659855 13.609665 17.294369 -6.863011 -0.81789726 7.298681 1.8855817 5.579632 4.7491145 1.7853969 9.962428 -21.937817 9.641011 -1.4955529 2.2982402 -18.834213 9.584948 5.9739923 7.690308 -9.617797 -10.910292 -1.024641 9.425369 2.915641 -4.6060567 12.333852 7.932794 16.948244 -9.786673 -5.3162894 -2.0571303 6.9252152 5.060754 -5.8326297 0.2255355 13.983844 -3.5037723 4.743311 2.049908 10.692853 8.549984 -13.289773 -4.178566 -0.5786041 -3.0180619 -0.7611493 0.9345949 6.566628 22.226856 -18.324612 -5.3314223 -13.101263 -2.5961576 13.609226 -3.6584203 -2.5398827 3.3688629 12.639457 13.946085 16.496084 -0.67025274 -26.421066 -1.130137 10.49103 -20.628057 29.660772 16.48427 -6.0148892 20.120203 13.8868 1.9565021 -19.056414 19.735508 27.98239 -0.57824546 6.4738517 0.61436856 30.310022 16.16388 -2.3625753 -6.127015 4.3311586 18.184603 29.094854 -24.630661 -7.189095 26.271723 -24.358107 5.0969806 16.755215 -0.29767102 -25.801855 4.757047 -7.286809 6.312648 22.411142 22.061958 25.33188 -12.44333 -16.404787 1.1417726 -22.230593 -10.409037 8.211896 -12.653759 33.41792 11.393285 -16.351301 -1.977289 6.5626 12.569388 13.955325 -6.4636664 1.1716365 -6.0935674 26.684044 11.118481 -3.0931275 -5.5729737 2.5479922 -4.1782975 -8.85971 -0.90825355 16.74995 2.6238625 -3.2672594 -3.9922323 3.7935274 -0.70749545 17.82622 13.024336 3.8903472 -5.396141 -5.4420123 8.340749 4.322136 -2.8080916 -2.5568366 -2.960524 -9.239852 -10.409844 12.808522 17.278969 3.0378718 2.838939 2.8745692 -3.4893808 13.202596 14.41602 6.155491 5.484267 -0.077083655 3.2418947 2.0269613 12.005051 -7.5143194 7.6389503 14.144851 -2.0215404 -3.930073 -7.399721 -8.338059 10.113916 -18.375881 -10.285469 -6.645885 4.62441 0.59742343 -1.2242566 0.27162886 12.970299 -8.047322 -6.1884394 0.07823042 1.8692553 18.8893 -3.605043 -5.0471454 -6.1368833 6.310596 0.7048345 -1.9753767 -5.363721 14.002303 -3.6506922 0.23434852 -9.220549 -5.0371985 -1.9040462 16.457369 8.963784 4.2880917 1.8430663 -3.4563146 7.902025 6.56791 -21.036768 -5.3774962 -2.3452654 -2.79746 -11.36914 -3.9505851 -2.6257725 6.174794 -3.046805 9.72499 2.305964 9.648701 -8.044287 -0.10828027 6.6972423 13.254951 -1.5403531 24.061844 6.7821827 -4.561372 -14.270753 -1.2546017 1.8448689 0.055036902 -5.47181 -6.2876606 0.7471778 13.425497 -11.02483 -0.29349416 -6.320504 10.272023 -6.4635134 15.637072 -5.503229 16.708328 -7.5443044 1.5176587 -20.29052 -2.5483904 8.189314 8.645992 8.614154	3-hydroxyadipyl-CoA is an acyl-CoA that results from formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-hydroxyadipic acid. It is a conjugate acid of a 3-hydroxyadipyl-CoA(5-).
45266561	8.127017 19.412941 6.7626925 -8.5281105 3.8137798 -25.769958 -3.5490348 15.398747 5.7649503 12.682729 17.071022 -13.484273 -2.0007677 6.891142 4.544359 -10.882355 3.7071738 -1.933764 -29.591885 12.348213 -23.245045 -18.977715 -19.31778 -15.75795 -17.391443 6.8507814 4.7901287 16.316948 -7.7213473 -15.889085 -1.9586556 -3.6953256 1.6465386 15.54332 18.985153 7.9230003 3.928408 17.196957 -0.4053151 7.4769273 -14.277985 -0.009341955 -3.3552034 -7.5106244 -16.275213 1.8514191 8.847867 -0.42230725 -4.888052 6.796826 23.741148 -1.5471079 12.549293 10.434159 19.032007 -4.227308 4.339608 -2.2013915 -9.961974 -10.944512 5.8205147 -10.616174 8.883546 11.709784 -4.599812 0.29422352 9.362784 2.3334863 5.0910187 1.5792218 0.86346376 9.088483 -20.216263 5.052974 -3.3506074 1.0880246 -19.413925 5.2491927 5.3728895 6.994538 -8.616615 -11.764827 -2.684621 7.0449376 2.9047437 -3.9241393 11.353064 10.005987 14.154426 -6.601692 -4.988227 -1.5371997 3.8918438 4.119738 -9.409574 2.590195 15.219748 -1.7289175 3.2730048 2.3939695 9.494307 7.2147794 -10.422273 -2.1009297 -2.6297717 -5.4064646 -0.7609392 -3.2339318 6.317463 20.765152 -17.930103 -7.157197 -11.288335 -1.5126041 16.314203 -0.018152744 -1.6430329 -0.70553 14.131512 11.793837 18.510773 -3.8455546 -24.646444 -1.1174546 10.908762 -21.812737 29.030313 16.616419 -1.3763317 18.578474 12.910312 0.737662 -18.271137 17.931332 23.757792 2.8531444 7.8203216 -0.8599358 26.70382 14.105859 -0.24550918 -6.9262466 3.340481 16.936533 26.729343 -21.54332 -3.3968942 25.07405 -19.442741 2.3720472 13.506465 1.4851168 -22.674795 0.29781333 -3.3955715 3.6560311 18.148401 18.666998 20.192188 -10.206047 -13.235418 3.1164944 -19.16185 -11.809363 7.174175 -14.473076 27.061377 10.949449 -19.110374 -1.365132 5.688291 11.896864 10.685647 -6.524033 1.6396209 -8.233859 22.449314 11.354866 1.9021633 -7.3241534 3.2692888 -0.40794083 -7.597594 -2.1818225 10.192742 -0.52515435 -3.764563 -1.6836131 3.7389274 0.09313079 15.569566 13.279806 3.3777912 -3.6924992 -8.754308 3.671397 3.603818 -3.6651683 -3.933242 -2.8151884 -10.3395815 -10.351754 11.172766 18.750937 1.375867 4.434249 4.4468923 -1.8536987 14.323858 14.250289 2.8196726 1.2717695 -1.5288978 5.293983 -0.028411672 11.131314 -5.1352253 6.788214 12.407546 1.1627789 -1.8598039 -8.718091 -9.359687 7.0093184 -16.577394 -11.445066 -3.090743 0.37202376 -0.17422362 -1.7991595 -1.395195 14.311729 -6.5950713 -6.348659 3.3450687 1.5377085 17.618252 -5.6962786 -0.8159723 -4.355189 8.635141 0.9821504 -2.0453517 -7.2603245 12.8687315 -2.581922 2.845184 -4.580082 -3.7067592 -2.0622382 14.507198 8.331657 5.4045634 0.44032878 -3.7783992 8.545546 4.7149286 -18.748095 -2.6693573 -2.981419 -0.36014482 -7.663585 -2.0324326 -2.7002635 5.997309 -3.1903324 5.3793993 4.8472986 10.312237 -6.98391 0.54101866 6.814558 15.075644 1.1652255 23.792969 2.844575 1.507134 -13.266673 -1.612209 3.0630586 2.4529934 -7.72352 -9.798603 0.67496836 14.063161 -9.33969 -0.69076693 -7.2566 7.3364983 -5.5631375 19.423155 0.72664416 15.224377 -8.481635 2.3286092 -17.245155 -5.3913302 8.680736 7.306719 7.131057	(S)-methylmalonyl-CoA(5-) is pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (S)-methylmalonyl-CoA.
119828	-1.5091219 6.4456153 -3.547554 -5.6407986 2.096457 -7.253809 -8.365486 5.4652724 -5.236832 3.1290195 7.9809046 -7.468546 0.5076763 8.304451 4.742101 -6.0545063 1.9218268 -0.14759088 -10.868023 5.7728934 -6.4757285 -3.2000153 -0.28313345 -6.405774 0.828467 -1.6407204 0.00048937276 6.190866 -4.902967 -6.215521 -1.7122966 -0.83938456 1.9094485 6.609332 -0.20623091 7.8184323 2.2266846 4.3348184 0.78622985 -0.33827096 -1.8459176 3.2122438 3.0531282 -2.9274883 -4.367743 -2.4999301 9.970711 -5.0550566 -2.1786356 5.9782767 7.7288084 1.7995588 5.264761 4.820037 -2.375525 0.3796427 -3.4348555 -4.899042 -6.4135103 -1.537405 1.7426164 -1.1751059 -0.060613744 1.4178648 -3.479578 4.3400397 -0.41482794 1.9747171 -1.9012867 4.5343866 1.4899368 -0.23670408 -3.265267 0.27221268 -3.3261456 -1.0377617 -5.8326483 8.8007345 8.532591 10.106867 1.9594246 -4.408658 2.0231118 2.490495 -1.8832719 -1.3973727 0.109932154 -1.81031 10.094943 -2.8018363 -3.2257826 -7.2823353 -1.925389 1.9523642 0.8957397 2.899444 3.4499154 -1.1794506 -6.4558034 2.6129978 -5.090597 -4.7162724 -7.2428517 -1.4461942 4.1440973 0.57272804 -0.5257043 -5.5452905 1.5013721 2.6308866 -8.110317 -2.641472 -4.7849574 -5.0973225 6.88803 -3.7219841 4.166083 3.3334594 -0.13703561 9.940731 3.5164294 -1.6216426 -5.921315 -3.4412525 10.214017 -6.276677 8.065083 4.842566 0.21018222 3.1045587 7.969527 1.1556522 -8.143187 4.999749 7.310501 2.462264 -1.2758311 -6.299864 3.7598243 7.5659223 -2.6680496 -0.92272437 -2.407292 3.819522 12.075915 -7.261823 -3.7442293 3.5315075 -7.629925 0.59774077 11.19012 -7.5595045 -11.437794 2.0922632 -2.975753 -1.9550709 3.650404 0.48429134 2.0246189 -9.531573 -2.1575832 -1.5237068 -7.2518883 -1.6616306 7.502661 -3.99393 11.170474 4.7053165 -5.0442643 -3.5330145 1.4273795 -1.0469121 8.258479 -0.42751604 2.3130116 -3.212485 7.1322727 2.2042034 -5.425891 -0.95523405 7.670687 2.2139382 -5.4808 -0.12705532 3.4925077 3.1403928 -7.4824033 5.346605 -1.7356315 0.21057907 9.060079 -0.87211484 0.13129018 -2.0608945 -5.0583587 -5.3249807 3.981405 0.21959312 -0.830104 -1.4057679 0.011128813 -12.814779 1.4535499 5.3587885 -0.39919424 4.12297 1.2291064 -1.1950372 8.890529 5.960709 -2.8609984 9.351292 2.7705512 3.7318506 6.07774 3.294026 -2.8841367 3.2067118 -3.1078084 -3.2557929 0.28404334 -10.016995 -9.454117 -2.5650754 -7.842752 0.050689667 9.355289 -2.8582335 3.2825172 -3.1459906 1.1951435 11.813447 2.22771 -3.8014944 -2.0361748 1.37963 -1.5415514 0.6302597 0.39768675 -1.4231615 0.5688373 -5.797109 -5.572926 0.21310008 -2.328948 -3.7071185 8.326732 -1.6036556 -6.419303 1.4447118 1.3379313 6.416683 7.1731405 -1.9105165 -6.2188554 -0.75507724 5.6589527 -2.8624449 0.914904 -9.178823 -0.26669332 -4.024733 -6.231624 6.4804034 -6.200597 -1.7558479 -2.7156007 2.4261045 0.76212716 6.770919 3.139614 -2.1970913 2.6084204 10.3928175 12.718343 -6.0575137 3.314023 5.323388 3.1848679 -0.952245 -9.243678 -7.6902246 -3.065154 10.484791 6.50755 -4.135549 6.8406835 -0.817479 6.9959145 -0.8129986 5.131523 -0.10421568 8.181018 -3.692851 2.0234373 -6.4745626 1.5063267 2.9807155 0.75590724 5.7410083	Parecoxib is an N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib. It has a role as a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and a prodrug. It is a member of isoxazoles and a N-sulfonylcarboxamide. It derives from a valdecoxib.
2724394	-0.9664606 1.9636517 -0.034360364 -3.8894384 0.54304767 -5.140608 -1.1948333 1.1641124 -1.0979335 1.1084666 2.4164112 -3.6949444 -0.2548533 -0.9531109 -1.485152 -1.4714782 0.09237105 -0.5963721 -4.8409586 2.0550547 -2.1423898 -2.991072 -1.7851888 -4.1804495 -1.5229632 0.24423498 1.2934602 3.2458603 -1.3780367 -3.5182457 1.178791 -2.1170735 0.103025936 3.644036 2.3486874 2.399867 -2.601848 3.871825 1.1989722 3.3552375 0.154973 -0.106310025 -1.2181973 -0.813053 -4.238528 -1.351419 -1.4239749 2.1329641 -0.16052763 4.6189594 2.5021124 0.08534908 1.3905289 2.721815 3.095581 -1.4185722 2.4955313 -0.268875 -0.4538058 -2.387878 -1.365397 -2.1124945 3.3897762 4.0717883 -2.2422724 2.1879745 2.0701168 1.2292293 1.1491833 1.1758096 0.07841274 1.9406935 -4.604047 1.4166281 -2.4903207 -0.5464649 -4.0162525 2.1743195 1.0365024 3.6183257 -5.787728 -2.2255023 -1.6965833 4.024212 3.2002916 -2.3081102 0.47945622 1.3772417 5.2728243 -0.31069234 -0.9855755 2.1718824 0.057994276 2.8324316 -0.89621836 0.20522977 1.351999 -0.64595604 0.5574606 1.458771 2.046798 1.1415671 -2.4551585 -2.2861588 -1.0458691 -0.18866244 -0.78503495 -1.7996058 0.37859523 4.858105 -3.534294 -0.8277268 -4.4547777 0.6984549 1.7873237 -2.1205606 0.7527856 2.5353405 1.8778692 2.9323714 2.9809868 1.2572062 -2.880468 -0.52314204 1.8398626 -5.573661 6.2218127 4.8979354 -0.2968704 2.8763096 5.269223 -0.018589646 -4.0485888 5.7189355 3.2004879 -0.7578518 -0.6731227 0.91081315 8.252215 1.5086695 -2.0302436 -0.95091987 -0.14931822 3.032669 5.5841956 -7.018752 -2.392482 5.005241 -4.807212 0.73245037 1.2831688 0.85424554 -3.2314534 2.8892348 -1.110337 0.98409826 4.6184745 3.2813787 6.253197 -1.7309785 -6.4989514 0.2248401 -2.9027777 -3.6939058 1.9731342 -2.6348324 6.064433 4.22095 -4.3562326 1.7951403 1.6062871 4.261144 0.73088104 1.3670594 -0.116925046 -2.5548165 7.48686 6.019856 -6.012362 -7.3012176 2.4209971 -0.3021089 -2.3575542 1.3461969 3.4631226 1.8209628 -2.3573754 1.0848598 2.6226377 3.2863345 3.601877 4.354187 0.7471163 -2.520057 -1.1343747 0.53421974 1.8807263 2.157442 2.0061612 0.1942617 -3.3333616 -1.4859897 1.8240732 3.5996788 0.02514289 -1.7377074 1.9709418 2.3986433 1.4295905 2.4215784 -0.9243579 -0.48118368 0.5221026 -3.0281403 0.47690827 2.2203534 -3.809402 -0.5968623 2.6426044 0.6057854 0.39289623 2.371028 -2.3717895 2.5767007 -6.6872034 0.1727541 -1.825372 1.9023412 -3.384696 2.8988497 0.45910934 1.6868479 -4.7942224 -2.134617 1.487795 2.648191 3.087253 -0.10121012 -1.9952669 0.37883094 1.3198413 1.1971558 0.65525126 -0.98599446 1.22277 -1.6168431 0.3243481 -0.8605597 -2.392672 1.4923834 3.0499058 0.5644941 0.06983149 1.356152 -0.35079944 -0.25721928 2.3846428 -3.6544182 0.3435743 -0.52100694 0.65122056 -3.4203153 -0.90383554 -0.7371328 2.6430054 0.18793327 0.88770956 1.1917816 3.5991375 -1.9498557 -2.090764 -0.6399971 2.5712395 2.416233 3.1689005 0.8468148 -0.7645607 -0.83878404 1.0136261 -0.08068754 -4.3473125 -0.3765496 -1.0376468 0.68490493 4.6722393 -0.8335053 1.6270481 0.2648646 2.3058927 -0.5176621 6.0578856 -0.42698926 4.358938 -2.2124238 -0.24254853 -5.810974 0.5829506 -0.14341083 2.0624712 3.2101202	N(alpha)-acetyl-L-lysine methyl ester is an alpha-amino acid ester obtained by formal condensation of the carboxy group of N(alpha)-acetyl-L-lysine with the hydroxy group of methanol. It is a L-lysine derivative, an alpha-amino acid ester, a member of acetamides, a methyl ester and a primary amino compound. It is a conjugate base of a N(alpha)-acetyl-L-lysine methyl ester(1+).
11976122	4.3002357 8.450973 0.91297406 -5.893927 -2.1332955 -5.5688057 -5.9149027 2.9262857 -9.151523 6.7969995 10.259041 -6.5573926 4.564696 2.3428795 1.8707505 -4.174144 5.169706 5.309343 -12.64052 3.0746932 -2.2256598 -3.5091214 0.0037247539 -9.597648 -5.6070027 5.09512 3.9583035 11.324536 -5.70485 -6.5700035 -0.49336252 -4.4288707 -3.2485838 5.324271 12.322354 7.7089806 -0.34396583 7.8093476 -0.60728 5.327241 1.4314717 -6.953695 -0.9547831 -0.7222693 -8.396727 3.5128791 -0.62568516 1.79269 -2.5416884 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013645 -4.991196 -1.7676301 1.0076314 1.6705422 -5.110577 0.6740815 -9.100688 -0.41096455 10.876933 2.7095003 0.81637377 2.418826 -0.621366 4.651164 -8.230799 5.18914 -0.9482789 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017708 2.9656997 -4.3709083 0.5649763 2.55076 10.183269 1.572181 -1.9596933 -2.1494083 -0.52975357 10.392013 -6.748165 2.9004622 3.064487 7.5362473 -2.0608575 -1.2951672 0.9138492 -0.9599458 0.30937263 0.75239116 3.3822305 4.407905 0.73720247 -6.0091333 -2.3732336 -5.9973607 5.82893 -2.114478 2.1332085 3.9930382 6.1494064 -4.9970703 0.6287265 -10.860472 -5.1388364 -1.4573632 0.840887 -6.874605 7.481246 5.657702 9.700582 11.837366 0.80563724 2.5940695 1.5132829 7.554443 -16.26403 8.33145 11.920795 -4.84541 8.172347 9.782061 -5.684815 -4.328161 2.0368438 7.797158 -5.5531073 2.431444 0.5065866 12.305995 3.2400923 -2.8908403 0.8636643 2.7641406 5.286788 8.549091 -14.921762 -4.319814 8.192433 -7.371345 -1.0657661 -1.4943666 -2.6654425 -10.134779 3.530234 -0.9046133 0.29125997 0.30752414 9.002226 13.48827 -2.4478798 -10.677651 6.576915 -0.41987032 -5.2841682 8.374287 0.69086343 3.6347716 9.401485 -3.0017166 5.3070173 -0.11174783 8.873035 -0.8010397 2.8672202 -2.2385106 2.9545953 12.212953 3.6963754 -6.7006083 -6.2045608 1.6616473 1.6887686 -6.9404254 -0.06502426 7.061345 3.6705723 -4.705327 -2.046507 4.017621 6.827553 2.7968314 11.156951 1.006411 -3.2659492 3.5954282 5.677118 6.5433664 3.6062536 6.125313 1.988695 0.17394993 2.061177 1.6384997 -0.2827965 2.71898 -4.691157 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040164 3.090414 6.9333496 -8.572887 4.5242267 -3.854348 -0.24154003 -6.379684 6.5943446 -4.0811048 -3.2439404 8.885174 -5.103228 4.594867 -14.927569 4.360044 -7.6366777 0.11996861 -4.154396 6.0090003 4.0379343 1.8235586 -0.25301585 -4.425625 3.0437539 -1.6999801 7.6714835 -3.3919744 -7.180098 -7.2055945 -3.604855 -1.8092983 1.9072871 -3.4731789 1.1306244 4.804866 -2.7036738 -0.5476971 -4.8061123 9.897633 8.151922 1.3910131 -0.7072407 2.783234 3.0045836 -5.7992034 9.726539 -2.3329294 -8.401613 -5.089271 4.6863017 -5.5192842 -3.973064 -4.0895677 2.141141 3.3535073 7.955943 -3.925561 7.864758 -2.7073772 -4.353976 -2.330801 -0.06572955 2.1121225 -0.5788041 11.677721 -1.3891665 1.7656801 6.586658 -4.813381 -7.755014 6.0046296 -3.1270776 2.0433433 7.4929285 6.119623 0.66365856 -2.8751798 7.651996 7.3568625 5.791859 1.5369923 4.913967 -1.7732515 2.3842227 -1.8292563 2.0109565 1.8674308 2.6110177 2.197862	8-HETE is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of an 8-HETE(1-).
522391	0.3138811 0.18475738 -0.18490487 0.57056034 -1.1576363 0.74442565 -0.8228893 -0.4203796 -0.4653387 1.2944678 0.8858316 -0.27656445 1.2294968 0.09794724 0.15376301 -1.2961092 0.255613 0.051335186 -1.9274828 0.797607 0.08397566 0.61045265 -0.91368926 -0.6055067 -1.0323726 -0.021007784 -0.79675573 0.8081682 -0.7132923 -1.865351 -0.6253109 -0.29799953 -0.085185066 1.2581352 1.4060425 -0.6195971 -0.5993575 1.1330748 1.0374115 -0.3242753 -0.21090856 -0.45003262 -0.04545106 -0.017315008 -0.5026431 -0.11239411 0.674333 -0.83308446 -1.1324265 -0.7220635 1.654279 -0.6377291 0.7411166 0.93890244 0.13662587 0.11028228 -0.019119747 -0.45851934 -0.43590468 -0.46831292 0.0053432453 -0.7125436 -0.1651833 1.2658167 0.21106264 0.56656504 0.4097262 -0.20050474 -0.2576183 -0.30684614 0.19249076 0.6435133 -1.164989 -0.23800676 -1.0474198 -0.07383309 -0.7474462 0.0013145506 0.49771222 1.0041624 -0.11680861 -0.13018401 -0.75321645 2.1214845 -0.78180546 -0.92817545 0.49087182 0.04240629 1.091279 0.097107686 -0.11065978 -0.4565599 -0.48460677 -0.1899924 -0.36579916 0.20525435 0.99126387 -0.86445796 0.15490231 0.5511669 1.0440481 0.24597165 -0.11175192 0.3667523 -0.7139301 0.5355148 0.9132516 -0.5063946 -0.1672882 1.0883532 -0.71709204 0.6024227 -0.27766198 -1.0734888 0.4870311 0.9318602 -0.40387002 -0.41128254 0.46363983 0.4537824 0.64203346 -0.8843534 0.13327357 -0.05997438 0.24783774 -0.9676677 0.9471236 0.7576647 0.68890285 0.8074238 0.31916875 -1.4989259 -0.26191375 -0.3888378 -0.34623933 -0.3651463 0.5139399 -0.42854184 0.47471088 0.052459367 -0.124547616 0.8590286 1.270868 0.09360906 1.2893717 -0.5341789 -1.2263966 1.3044077 -0.22526085 -0.17860389 -0.355924 -0.69441587 -0.27094507 0.1584833 0.6767223 0.43020272 -0.8983922 0.82967013 -0.20482114 0.8767043 -0.09500048 0.5038841 0.18092752 0.5723056 0.4461009 -1.0375966 0.9997852 1.061642 -0.42402387 0.14514819 -0.21999775 0.8648392 0.1375051 -0.5932722 0.76826143 -0.5938989 1.2302817 0.02089376 -0.104496256 -1.0572683 0.06471895 0.57767487 0.09605664 -0.8099431 -0.060540207 0.52173805 -1.9665302 0.3244591 0.8872435 0.66321254 1.5728965 1.348098 -0.7580986 -0.115033604 -0.39973816 -0.2082107 0.61772335 0.1097262 1.4646491 -0.105760045 0.1980497 -0.21509592 0.86974716 0.48499572 0.42415598 -0.41963762 -0.20139407 -0.39763713 0.82197464 0.030797422 -1.0546544 1.3824904 0.3775847 -0.5437653 1.2938279 0.24802177 -0.48991656 1.131363 0.8792338 0.72754717 0.48610443 -0.8557823 0.27405304 -0.18921308 -1.2001998 0.2026542 0.1894337 -1.267444 -0.016229227 0.9144464 0.05265081 1.7335476 0.23388864 -0.10116595 0.44741654 0.13436306 -0.39650378 0.19633353 -0.35184008 -0.63769585 1.1865213 -1.4855024 0.12100433 -0.15070653 -0.85078585 -0.168897 0.95754075 -0.28007454 -1.1668468 0.35518122 -0.48698896 0.15979025 1.4290452 1.0389346 0.37314063 0.2890449 0.69528353 -1.3831239 0.1990863 -0.8870611 0.048897997 0.35178295 -0.89481497 -1.1349612 -0.15740731 -0.6427213 0.5353648 0.2958775 1.0595239 -0.1229122 -0.24738522 -0.28365496 0.59762055 2.4231014 1.2627144 -1.0258666 1.0216267 1.7843342 0.18691227 -0.71355975 -1.0122149 -1.4096894 -1.9275196 0.48425442 1.2362953 -0.0068002343 -0.5150293 -0.094220564 0.18994516 1.0178112 1.6750416 0.80435073 1.1248703 -0.60825866 0.76081 -0.7838415 -0.2808645 1.0663893 0.9658378 0.014311656	Acetonitrile oxide is the nitrile oxide resulting from the oxidation of the nitrogen atom of acetonitrile. It derives from an acetonitrile.
16016585	-1.0812229 7.1805987 -3.1225681 -6.0137672 1.2344298 -7.0620084 -6.799185 4.647074 -4.4877105 1.8418307 7.1985908 -7.8814745 2.4708264 8.179852 3.5859034 -3.1738756 1.0557442 -0.10300097 -10.516698 4.9641724 -6.741531 -2.6377263 -0.20955053 -7.8287244 -0.9639535 -2.0178556 -0.70444345 9.319925 -2.725563 -6.0872817 0.8448342 -1.1815095 2.1876135 4.7714825 1.0187399 6.011633 3.1822221 2.7963946 0.15921615 0.45281377 -1.8800027 4.230336 0.23287168 -5.6246767 -2.9080904 -4.368058 9.213127 -4.0646653 -0.26264596 4.805079 9.183228 0.81782305 3.1797945 4.0569296 -0.55351615 -2.7756102 -1.4504325 -5.3485775 -5.5462523 -0.24333641 -0.9963033 -1.3538296 0.36136007 2.2232668 -3.049165 2.8381631 0.59795064 0.8783229 -1.3875077 2.4198105 0.20869909 2.757486 -4.9789352 1.0654858 -4.3606434 0.422753 -6.415392 5.6868277 6.9934144 8.554934 1.2390193 -3.5078444 1.2291565 0.91219944 -1.8755058 -2.6305199 0.21519321 -1.6594445 8.582084 -2.9268725 -4.057719 -7.5982714 -0.54406655 2.4873462 1.7599399 2.0170019 1.3956867 -0.12405014 -7.0629587 1.3480948 -2.8716311 -4.3163843 -5.2446485 -2.0915127 2.420323 0.079924464 -0.20040695 -5.6533475 0.61724496 3.6320472 -4.0106983 -5.9283814 -6.6876416 -2.6952965 5.865087 -3.5425603 5.453432 3.6708477 0.5181961 6.057378 2.301579 -2.6103668 -4.662681 -1.8220506 9.05552 -6.8722863 9.047088 7.2108965 -0.3658603 1.7996954 7.3940983 0.7575276 -9.875437 3.2645276 5.2230926 3.3225927 -4.3695893 -5.251499 2.9431796 6.0599527 -2.3152068 -1.9870348 -2.371366 3.8209276 9.929776 -8.723696 -2.2935784 2.9931393 -8.082724 1.1750242 8.854716 -5.7636695 -12.7949915 3.2680671 -0.9163856 -2.2466028 2.3898094 0.5830911 1.2345608 -8.876688 -0.8194682 -2.1267712 -5.4443507 -4.073423 5.398213 -3.9393487 10.738202 5.983343 -4.2033067 -4.451592 -0.57199305 -1.8584106 6.52706 -0.36828166 3.3323228 -5.3053284 4.929891 0.2505963 -6.3731074 -1.4250385 8.63526 -0.3244648 -3.4965234 0.038278513 4.1336126 1.472896 -8.151741 3.9612873 -2.5491822 0.9658745 8.5794935 -2.847645 -1.1971474 -3.8043425 -4.7332373 -4.577617 2.2377124 -0.21413614 0.08307813 -1.4467012 0.21610646 -9.463337 1.5999031 4.4488916 -0.3586818 2.9317045 1.3946211 -2.095428 8.441581 3.3407993 -1.6998748 6.713454 1.7546554 4.180493 4.3177505 4.091416 -3.1375136 4.67612 -0.4448505 -2.6012368 2.9278824 -10.387736 -9.979886 -3.124253 -8.361124 2.2887514 8.060444 -2.6638544 1.6964413 -2.606253 2.0524085 11.758905 0.4721877 -5.4641557 -1.6221198 0.78276896 -1.7879794 0.7462434 2.2666533 -0.4357018 0.99285245 -3.1220767 -2.2374446 -0.47193074 -0.9568709 -2.5174568 4.0845385 0.21727759 -5.6980076 2.6090841 1.9206027 6.5542374 6.7759476 -1.6934502 -6.7344956 0.54479665 3.6587243 -2.7720325 1.433558 -6.1624994 -1.5815725 -2.15514 -6.2195225 4.6971507 -5.8603616 0.54974025 -2.7561936 1.828216 0.58512044 4.1125126 2.900288 -2.4319193 1.850201 7.8011646 11.869184 -7.001623 5.0605063 6.1415086 1.3566139 0.69654226 -8.527093 -7.758583 -4.389636 9.510532 4.3029757 -2.2337096 4.2127576 -2.009485 3.9737337 -2.3424048 3.1700444 1.7114414 7.4860287 -5.7670374 0.47474015 -6.2582917 0.66647065 1.9173987 -0.6945845 4.299887	CDN1163 is a secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA). It has a role as a SERCA activator. It is a member of quinolines, a secondary carboxamide and an aromatic ether.
439236	0.21750988 5.7463255 1.6558356 0.37000448 0.5241436 -9.904213 1.3735065 1.5502411 5.1545105 2.484004 0.9386486 -3.2152936 -4.1721306 4.5872836 1.8138036 -0.99413943 2.6210637 -2.4504962 -11.3244705 6.492688 -3.6874435 -6.7706923 -6.4952774 -2.0053132 -5.2169633 0.7980184 0.30457076 2.8698936 0.20064071 -2.0679386 0.38728034 0.3991956 1.8098948 3.9828432 8.189495 0.66452587 -0.81580025 4.308757 0.33216614 -1.1844187 -5.5577626 2.1676626 -1.6701274 -0.63868344 -3.2057314 0.9463507 0.9273525 1.845782 -0.46189764 7.065924 4.3579316 -1.4465857 3.9614613 0.8918606 6.63207 -0.4793772 -1.3923513 2.779023 -2.8540409 -2.4253345 1.7259662 -3.7993712 1.9877746 4.502827 -1.9678804 0.4018499 0.76397675 1.4213493 0.56903297 -2.5922632 0.3734721 3.171926 -5.3231297 2.7739134 1.008234 -1.5212967 -7.1669664 5.2696056 -0.97427243 1.0089488 -2.2358465 -3.3811507 -2.107197 0.3996907 0.6256769 -0.5028839 5.800034 1.208363 3.8533225 -2.0854075 -0.7019972 -0.61774844 0.71137327 0.11556701 -1.1508397 -1.5774813 5.5139503 0.69959235 1.421102 -1.2447344 4.8764877 1.3891449 -6.474612 -1.0494304 2.5578485 0.75788563 0.32239187 1.2170383 2.2169747 2.6576512 -4.2260036 0.96753794 1.612831 -0.8173846 6.468875 -3.7110808 -1.9757903 0.78287655 4.3275537 3.22205 4.8630376 1.4987359 -8.504144 -0.404931 2.0118186 -7.2696414 6.8666267 4.2033267 -4.8526864 4.3416734 0.80144846 2.3530378 -5.4596086 6.7321615 10.448107 1.353256 5.1018214 -1.0536753 7.3471327 6.0842443 -2.7951124 0.386275 1.2411745 2.3748636 10.296955 -4.222206 -3.6822238 8.248112 -6.6093316 2.1468377 5.845793 1.4532353 -6.429434 0.6248717 -0.8286853 3.8236911 8.488186 5.5971117 8.62591 -2.7179227 -6.539015 1.0886292 -5.636305 -0.664356 2.385226 -2.1578927 13.089329 2.414596 -4.510991 -0.45434725 4.1373243 5.7714806 4.4407845 -2.0379465 -1.581888 0.09476896 7.124448 4.4059973 0.7141426 0.40587455 -4.302976 0.52135307 -4.2666926 -0.26701802 2.2600036 -1.1708012 2.761486 -3.8395064 0.8384255 -1.2745826 3.32837 3.5664835 1.9155926 1.2961271 -0.66518646 4.225231 1.7506531 0.061862133 -1.3785458 0.19992512 -1.2877254 -1.2913114 4.2964005 5.62695 3.2371252 0.7077686 -1.3449156 0.74224406 1.348518 5.3872538 1.7150593 -0.32444105 -3.6791131 -1.2344178 -1.9325055 2.7435095 -1.2991489 1.9719191 4.0340185 -2.4840775 -2.9457526 -1.9999433 -0.002635926 4.617566 -1.4552512 -5.124589 -4.101443 1.0488786 1.3813275 0.5668627 0.16384755 1.9561502 0.39675158 1.7848903 -1.9476357 -0.4722411 5.525134 -1.1071949 -5.4274373 -2.7885478 -1.3656293 -0.7531989 -0.9191675 -0.7846013 4.975037 0.61290604 -1.0171018 -2.919718 0.18560052 -1.1531869 1.888725 1.2972054 -2.28628 1.913653 2.9658244 3.9576426 -0.48921257 -7.15472 -2.8384218 1.7911985 -3.5383425 -2.4369073 1.2824879 -0.0025884844 1.73997 -2.4222276 4.0822344 0.304306 2.8481715 -1.428961 0.22583668 1.7595247 1.3190845 -2.6488671 7.0818305 7.027504 -0.9752132 -5.1502485 1.8698573 2.4766285 2.2123659 -2.489086 -1.0487113 -0.5010617 3.6778696 -5.063078 -1.2292886 -2.3848014 4.556428 0.63406205 1.3809913 -3.6742861 6.465851 -1.2729244 1.4692051 -5.3060603 -1.8839092 -0.018882006 4.0194206 2.8476472	Alpha-D-ribose 1-phosphate is the 1-phospho derivative of alpha-D-ribose. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-ribose. It is a conjugate acid of an alpha-D-ribose 1-phosphate(2-).
49859598	7.075808 16.433708 4.404124 -11.522661 5.0189676 -14.965237 -4.081387 13.545021 -5.7846246 7.139754 13.9605465 -14.87412 1.7654461 -4.548718 -3.037738 -7.337174 -0.5919521 10.86853 -22.485868 3.223084 -13.292976 -9.08217 -2.8497672 -22.607246 -9.224731 12.22982 -0.1795369 16.610252 -12.37188 -11.698657 1.3010942 -7.806391 -3.2057858 12.16229 15.823395 11.1201935 -7.343669 27.429224 -4.1813164 9.82928 -7.8986177 -11.916151 -4.3462296 -9.582811 -21.878023 -0.14997411 -2.07467 6.3346643 -1.5767751 11.6891575 17.83503 6.7736645 11.25229 11.370599 13.592754 -14.36304 2.9101474 -2.7631178 -4.007853 -8.849335 -2.6074343 -22.073711 6.781525 27.185352 9.091405 1.680655 0.8359551 -4.5491743 11.311412 -0.25935093 -0.76521 0.8171779 -13.942821 13.586358 -3.9653726 2.2547305 -7.4267597 13.429503 3.0243127 5.785133 -12.157318 -4.945868 -0.027986877 11.057244 2.4166992 -1.1521248 12.21264 9.605399 25.50219 -12.712086 3.149584 9.999415 11.563851 -2.6634958 -1.2614597 -0.3541559 10.043447 -3.6295002 13.843943 12.756146 14.454549 11.029622 -12.023831 -3.1428332 -18.023619 5.851441 4.341949 0.80479556 6.7053866 20.264442 -9.946757 6.112248 -16.150217 -1.7727019 6.139702 0.26684478 -5.819108 5.170379 12.826085 15.165485 23.038967 7.0348024 -20.76654 -1.5100446 9.240982 -28.446428 18.757376 23.32865 2.7830667 15.91501 21.812689 -9.68291 -11.50282 12.573858 19.797863 -4.593092 11.044716 6.8650703 28.690083 2.815923 -12.037358 0.34640774 -2.0923562 10.10834 26.145948 -30.876543 -8.05454 26.087193 -18.52663 5.16889 10.97489 2.1103153 -17.566435 4.197833 -10.619013 9.995694 16.471449 25.42327 31.580364 -4.3054686 -21.38239 3.3471086 -16.519337 -13.779811 15.054223 -1.134566 19.28777 16.316086 -13.474631 13.199681 12.020842 19.506397 0.28025874 -0.296556 -6.642577 -3.1629813 31.27819 11.211503 -18.817545 -23.083979 1.0667453 2.12596 -10.77292 2.8665137 15.323774 9.147958 -0.6072717 1.1563112 10.275419 14.257208 5.6571093 27.16303 -2.312228 -2.5014372 -1.7421138 3.4332519 4.83075 11.931054 4.205184 2.079579 -17.753984 -3.7325556 10.294951 10.50462 6.3595634 -10.523877 1.3456546 1.3293099 1.7990282 7.0568657 -6.585639 -2.9798124 7.761261 -15.41885 -2.0079315 1.0222294 -13.1689625 -0.06610711 23.414392 -6.000169 -9.352403 8.816065 -10.193557 11.576073 -34.785713 0.63062567 -11.358416 3.1778398 -12.034327 12.078914 2.3635495 8.032617 -11.941115 -10.049485 1.4151424 0.3590965 25.491816 -0.8596021 -10.683439 -0.009693794 0.17069474 -3.7318094 6.9904437 -7.367449 11.339461 4.2983437 2.0751836 -5.9015794 -4.2959146 13.263291 11.630541 -1.0883344 -1.6013752 1.445664 2.7891276 -3.350012 9.769286 -19.2602 -12.255864 -5.356783 3.6468012 -11.397113 0.7525251 -9.400307 14.677077 -2.998976 1.8608298 -12.385508 13.955264 -9.603758 -8.351322 -3.959632 5.3710427 -1.1969095 8.48568 26.00861 -9.4202385 -16.701235 13.565868 -5.0368533 -4.6599894 -5.458453 -9.116993 -4.3476534 17.931826 3.2894514 5.124328 -4.8574204 12.262926 6.728448 17.093575 0.9406103 14.317792 -3.8726397 8.407504 -15.414514 5.0568166 0.7028915 9.996427 13.039453	1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as hexadecanoyl (palmitoyl). It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid.
5280965	4.6604533 14.1991625 -3.6722565 0.12274173 -8.866898 -31.629766 -13.105926 -0.38397682 13.387392 22.7486 0.8896964 -5.097898 -12.786131 24.572746 13.552102 5.877753 18.192684 -8.449882 -38.442 24.090395 -16.998375 -33.003094 -19.59734 -5.7913723 -14.030428 8.389896 -1.7853377 19.015583 1.1982024 -15.576287 0.7736057 -5.1273193 4.3257947 16.940056 29.975996 0.18945691 -6.1763825 20.509169 -6.7837806 2.1562922 -18.383118 12.723358 16.150692 0.036179192 0.82892215 -9.5727825 2.8796065 -1.3561124 -7.1828003 26.924494 18.330599 -13.020976 22.344677 -6.1457396 20.03409 11.513314 -8.877287 13.71045 -8.181962 1.3490952 16.762842 -14.916458 -5.900623 22.622545 -12.985892 -6.752044 1.5989379 22.242498 -3.7190306 -14.098345 -2.9837618 13.244532 -23.885023 4.0972443 5.7216783 -13.052434 -19.311562 21.469692 4.230582 16.303186 -16.371038 -8.502258 4.5768576 12.91292 9.742207 -16.159285 13.887949 -8.899009 19.866766 -10.7033615 0.59099424 0.645205 -1.5279119 6.9511104 -9.013566 1.0838311 0.2837157 1.8973962 -8.20052 -12.141741 7.71643 -12.244605 -22.309385 -1.5064787 29.414816 4.753261 -2.8231516 -10.887493 -8.002801 8.612295 -12.756303 2.0732799 4.6856523 -0.6584121 30.145529 -16.92624 3.4404955 6.2890835 20.714289 9.28642 12.343455 0.58039874 -19.278357 -6.9459567 17.344511 -32.018017 28.538816 10.593325 -23.977549 15.527439 9.745822 12.505657 -27.681896 20.771626 39.301056 10.224251 10.435703 0.31241873 15.493057 27.412489 -4.5999146 -0.9261581 -0.367327 8.127365 25.75435 -6.621186 -15.292082 21.975525 -18.908804 5.659493 15.02687 -2.0766993 -24.53992 7.510825 -4.565586 6.3159027 29.442114 11.270659 19.95175 -14.533692 -25.809032 -0.06937531 -13.856685 -0.68932277 3.0300434 -7.075999 40.031185 16.567698 -25.705769 -9.23317 6.8439 15.716285 11.360471 1.6324703 1.1449404 -2.5537176 11.807473 17.19583 -1.6393842 7.7547216 -7.664687 3.213513 -20.79669 -4.6034102 7.886657 -12.113121 -13.685047 -5.6113462 2.305477 0.7671617 19.318533 7.5240126 3.4367905 3.8713856 0.7831366 11.62008 12.900296 0.63519937 5.3370256 8.940445 2.9515433 -11.887244 11.118165 23.36681 9.330283 3.8593538 4.0434027 -8.430794 6.779244 12.172728 7.85987 3.794711 -7.7930627 -7.3895807 -2.918915 12.990949 -1.7974306 -0.7671089 -1.3345395 -18.502783 1.4947195 -14.770754 -0.83789945 8.423516 -11.283511 -20.157236 -18.161366 3.2912831 5.4964294 1.4239097 8.117031 7.2890167 12.310763 -1.0837392 -5.749893 2.5944264 17.114859 -0.30987588 -16.92117 -19.260628 -11.359891 -7.9952602 -12.136046 3.7947912 1.8396508 -4.8941865 -0.6361701 -6.458 -11.327948 -21.675777 12.288688 7.961713 -7.548868 14.488613 12.97413 15.798467 11.931309 -21.697336 -4.56826 6.102619 -22.941902 -0.47358608 -14.192171 -3.7568026 -9.512157 -10.903853 12.311143 -4.537928 10.252296 5.577058 1.4840702 0.49492115 -2.5270085 2.4845052 19.255121 4.619753 2.1782901 -4.617318 0.6637889 1.4409577 -9.093353 -10.439405 4.035302 9.863292 7.867651 -23.221247 -15.74519 -4.7446666 16.805878 9.293093 -2.8386152 -15.955497 33.197678 -2.9868836 -4.6758256 -29.443317 6.642626 -9.555594 3.6527486 14.734485	Amphotericin B is a macrolide antibiotic used to treat potentially life-threatening fungal infections. It has a role as an antiprotozoal drug and a bacterial metabolite. It is a macrolide antibiotic, a polyene antibiotic and an antibiotic antifungal drug.
8559	2.3219116 6.04575 -0.22884071 -3.9571419 0.4851637 -3.9283152 -5.574109 3.264332 -2.3055634 2.1540701 4.4163437 -3.6839745 1.2021378 1.1389427 0.4681732 -2.424322 2.4732447 1.8930023 -7.185501 1.3366932 -2.7198753 -1.7823226 1.395484 -6.140878 -0.81873155 -2.3204994 -0.52475333 5.281295 -3.0534854 -5.3563404 -0.18230368 -3.1895075 -0.31248313 3.1454413 2.2474031 3.1860697 1.3081111 5.5059023 -0.25565848 2.7239273 -2.9453745 1.4101627 1.1554252 -4.524847 -3.6697223 -1.5656254 1.8483821 0.56281424 -0.6107242 3.5616858 6.4662957 0.33239305 1.6892197 3.2650669 0.19065943 -2.900369 -0.12105208 -4.071719 -2.1407979 0.005987074 -0.8760182 -2.6530144 0.14371566 4.966414 0.72520524 3.2061362 0.5164907 -1.5056531 1.8040996 3.0154045 -0.665655 1.2437971 -4.065266 1.8997774 -1.7882965 0.5183852 -5.086319 5.098237 3.1664736 4.496494 -1.5709312 -2.5891323 0.8517755 2.676416 -0.86742675 -1.9052365 -0.28073248 0.9039893 8.246429 -2.357778 0.28391075 -0.6505352 0.26121992 2.2061098 0.22284952 -0.018836834 2.6563888 -1.7512772 -0.38117272 0.5017859 -0.472989 -0.11548172 -2.824344 -1.9571731 -1.0149751 1.0857619 0.9017326 -4.917527 -0.040711157 4.1779213 -1.642355 -2.1520994 -5.177606 -0.22444126 3.4037843 0.05682355 1.5193057 3.2164536 1.8400803 3.6117475 2.9699998 -1.1665213 -3.8604357 -2.2223148 3.7191877 -7.0620375 5.8820543 4.4864907 2.1805801 2.9949162 6.274067 -1.4595971 -6.046033 5.4772024 4.450976 3.6442783 -1.2573699 -1.2316556 4.5102396 5.03635 -2.0551355 0.06744659 -3.3609843 1.2746885 7.1930304 -7.8227196 -1.8893844 4.1148973 -4.1044726 2.6052659 4.2634387 -0.6771894 -6.145166 1.8447967 -1.7569995 1.1345788 4.1001253 2.414775 5.3994946 -4.644526 -5.463154 -0.96373504 -4.0688477 -2.3550394 4.5171204 -2.5697877 8.1746435 4.7369313 -6.6573534 1.0005679 3.5579138 4.419027 3.126388 1.2299626 0.9773394 -1.401559 6.751513 3.8805084 -5.306154 -4.5013733 3.7529998 -0.22019295 -5.021374 -0.07422958 3.1908305 1.207437 -4.2730737 2.5346756 -0.7643393 1.8396245 2.8212771 3.2208295 0.05090219 -0.607623 -2.3601067 -2.5807478 3.198763 2.5683024 0.20131612 0.9117398 -3.7942104 -4.473616 0.21772185 4.5926285 -0.23032172 0.101711944 1.3977041 0.358494 2.6956413 4.3007307 -3.292458 0.8863094 2.6656122 -2.3486886 2.9002516 2.2950993 -3.603489 -1.0179209 3.0645463 -0.8023048 0.40726596 -0.094154745 -5.9249706 1.20807 -8.837584 0.8446325 0.8233258 -0.04759743 -0.1622284 -1.5516407 2.6801116 5.43351 -1.125566 -2.9551477 -0.68216604 2.3693724 3.2118201 -0.33329493 -1.7910085 -0.055875942 0.9159851 -0.60071677 0.68886554 0.8098099 0.09916913 -2.7167222 3.3171318 1.0035524 -3.18254 2.5961127 3.4720182 2.3996103 1.9447012 -2.3399224 -1.8285064 -0.8336699 2.5879436 -3.5369487 0.60782945 -4.224267 1.0326605 -1.9218171 -4.101481 -2.705967 0.5321896 -0.94582266 -1.9001064 -0.47880504 1.9209361 0.7501156 1.569221 -2.8897812 3.4439874 5.109063 5.3849616 -0.539029 -0.36934116 -0.5084557 0.89044505 0.10299708 -4.172259 -3.9849195 -3.0611165 2.6154432 3.8584967 0.22926956 4.4865026 -3.6693091 2.762923 0.30755708 4.102072 2.2456436 5.803909 -2.556917 3.5441985 -4.786818 1.2278401 -0.16950756 0.49930716 5.1570554	Dipropyl phthalate is a phthalate ester that is the dipropyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.
50996747	-0.28450975 3.0062904 -0.34054855 -7.615234 -0.5327037 -7.00964 -0.3542471 3.661635 -3.1358547 0.92029536 3.2798529 -5.0712013 1.6711496 -4.7214627 -1.4094689 -4.7023034 -0.6610535 -1.3963097 -6.583184 4.709144 -6.498293 -6.1382923 -2.59668 -7.0366516 -2.699957 2.4472966 5.7422905 3.0175614 -3.4042711 -7.0561094 0.276038 -3.2381513 0.15713422 6.937937 2.815312 5.36292 0.51681757 5.626914 -0.006862788 8.591067 -3.4694781 0.136785 -1.5696328 -1.0143161 -8.122541 -0.44696078 0.7328613 1.0978211 -2.064175 5.0104203 5.4250197 2.7549813 0.92421734 3.9777045 4.2909164 -0.89953977 5.021138 1.352792 -0.5488658 -3.4799235 0.03609836 -3.0899527 6.5201473 3.7582538 -4.800111 3.0416925 4.761485 2.7923095 -0.1427523 1.2696155 1.1192396 5.3275647 -7.1583247 0.41564807 -3.6257408 -0.9386772 -4.4948397 -1.5622253 1.0077871 5.784743 -6.6523247 -5.0119653 -3.6075861 5.322151 4.521475 -4.3737397 -1.8360343 3.8743162 4.4819865 -0.2231116 -2.1617148 0.40708244 -1.0008273 6.083527 0.18113291 1.8171862 1.7569401 -1.1698947 -3.0823753 1.4185076 2.811627 1.2346084 -3.179541 -2.565512 -0.16978386 -3.4535728 -3.7549734 -1.2436547 -1.8706925 4.4659066 -5.076963 -3.7453876 -5.342115 1.1793298 1.6650546 -1.9620513 2.0064294 4.490825 -0.5185373 4.9762325 2.7843964 -1.6299801 -2.8442216 -0.4319406 2.3635943 -5.6817284 7.866326 6.681251 -1.0205296 3.0962677 8.158972 0.89684486 -4.8221936 5.3879995 4.966973 -2.1763334 -2.4278488 -0.20945221 11.302355 0.4699027 -0.50988823 -3.479958 1.0648377 4.6242814 6.5580673 -9.283517 -1.7338481 4.5699506 -5.1266475 -0.64888716 2.4034631 -1.6416193 -3.1977177 2.9360192 -0.65537596 -0.70226 5.9682503 3.8043528 5.247976 -3.6439986 -8.089273 -0.38809144 -3.0343142 -4.8795176 1.7851138 -6.106563 8.532705 3.2702034 -5.23701 -0.24314824 -3.0049472 3.594261 2.7028081 2.0878682 -0.34754568 -2.9017565 8.705976 8.024986 -8.114798 -8.930881 5.6132364 -1.6479365 -3.769132 3.802052 4.906087 3.0411348 -2.6307104 1.1520714 2.267402 4.902994 5.9991856 4.6713896 1.8339497 -3.7773242 -1.9543221 -0.18316326 4.2669606 3.0667684 1.5826361 -1.8544073 -4.74416 -2.4863136 2.0357957 5.131451 -2.6628172 -1.760868 4.547781 3.548882 3.7035587 3.4940243 1.8398209 -0.106595725 0.053904615 -1.1181959 2.406747 2.9874694 -6.476162 -0.4771628 2.8068874 1.2692516 0.47933006 4.430687 -4.2416854 3.062246 -6.074973 1.3321173 -1.7122272 4.258376 -6.072714 3.3720973 -0.059141092 2.381446 -8.039624 -4.0598416 2.9765553 2.229326 3.6564307 -0.35802728 -0.7934718 0.62616646 3.4099615 2.099701 -0.45650494 -0.22418585 2.0185974 -3.463317 -0.92060125 -1.1302514 -3.9807568 1.3373924 7.8140173 2.4709308 -0.6913434 2.1007798 -3.5618327 0.06062746 6.124618 -1.6549877 2.4717069 -0.68542516 1.3619907 -5.8971796 -1.6355155 0.26853004 0.93714917 1.1406386 2.9473376 4.220555 5.03027 -3.707923 -1.7845265 0.2398409 3.5724642 3.8932872 5.610342 -2.819053 -1.5391753 0.46508127 -2.5302796 -0.6612546 -4.853114 1.5690851 0.70864105 2.1878119 5.663784 -0.29484233 0.29255584 1.8717772 3.3878107 -3.2508597 9.739185 -3.194157 5.4282455 -2.8134675 -2.6631086 -7.88139 0.3407835 1.1695458 4.463691 3.2977831	Ala-Gly-Ala-Gly is a tetrapeptide composed of L-alanine, glycine, L-alanine, and glycine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
7628	-0.34007797 1.2451286 -1.0506961 -0.046344087 -0.58086383 -0.78728235 -0.18943164 -0.16695967 -0.86202097 1.5005463 1.1117697 -2.1194806 0.47657794 0.3656659 0.6898111 -0.6926209 -0.10596311 -0.40085927 -2.8229744 1.5552323 -0.22552517 0.012435634 -1.3171185 -0.36382377 -1.2028924 1.1318029 -0.80422384 0.4963613 -0.37768817 -1.2316049 -0.40866065 0.65161186 0.8027643 1.7319626 1.5026987 -0.45033872 -1.1948124 0.8388828 1.8198615 0.326017 -0.897737 0.25641844 -0.9854342 0.75579077 -1.4285682 0.2821795 0.29478464 -0.61007345 -1.5211884 0.25043944 0.45656484 -0.4348461 0.0015201173 0.34134 1.2868057 1.0235481 -0.5630738 0.43258065 -0.46103457 -0.75493574 0.106965974 -1.4801345 0.9662656 1.4965732 -1.1330252 0.4697813 0.16384856 0.71852523 -1.0997024 0.46230403 0.3056774 1.2087855 -1.7191198 0.057587817 -0.46195093 -0.25881442 -0.73073345 -0.19221151 -0.44340074 1.1197817 -0.64626575 -0.52790135 -0.8676762 1.6951715 -0.17495553 -0.62334174 0.7429224 0.20639265 1.1597251 -0.20256545 -0.367179 -0.81232095 -0.1757012 -0.03839488 -0.087669164 -0.5105093 0.66577715 -0.9800942 -0.3062484 0.14583254 1.3011595 0.17391428 -1.0259085 -0.21040884 1.0724049 -0.24240834 0.54373735 1.0988232 -0.2723965 1.166212 -0.5933759 0.8911727 -0.031149974 -0.32318264 0.46385103 -0.3404128 0.08648186 0.024745569 0.5755286 0.9623499 -0.03263855 -0.36376303 -1.1425571 0.053625915 -0.4902721 0.019274577 1.2268542 0.96106887 -0.46079877 0.76754093 0.4886726 -0.2560302 -0.1866422 0.13316087 1.30565 -0.6324179 0.3918534 -0.34249192 1.5556451 -0.13943264 -0.35658902 0.99014795 1.584209 0.662384 1.6184294 -1.208361 -1.1632028 1.311694 -1.2253456 0.4565655 0.57980394 0.0038446337 -0.67288285 0.3479761 -0.7418435 0.6872108 1.5670824 1.1683941 0.7978374 -0.603969 -0.35015854 0.39281335 -0.110057876 0.63582146 0.9447334 -1.205905 2.8099856 0.9720211 0.11580144 -0.3833611 -0.7381778 0.25435588 0.7915219 -0.06578018 0.10879913 -0.080416635 1.4445368 0.20325905 -0.5116428 -0.7273727 -0.554973 -0.6814643 -1.149249 -1.1875135 1.0460232 0.4067548 -0.72348046 -0.46951002 0.85848707 -0.093401566 2.2934477 1.6874738 0.22260745 -0.57048404 -0.3456764 1.0360564 0.7511501 -0.37662414 0.97804934 -0.71006656 -0.021096796 -0.43896866 0.93501645 0.8328638 0.26694992 -0.722744 0.23035543 0.39299083 1.2046839 0.9375313 0.11940557 1.8261191 0.930995 0.1436965 1.3720027 1.2130584 -0.65429765 1.7921398 1.0499139 0.22212794 0.19969252 -1.3847916 0.5234524 0.40074492 -1.6254883 -0.21035899 -0.4098159 -0.91674 -0.27775508 0.33120733 0.11306748 0.96746826 -0.8498409 -0.25040963 0.2893647 0.86498326 -0.4178902 0.1977544 -0.11021571 -0.74064153 0.029641107 -0.8417056 -0.40930182 0.56583065 -0.76977575 -0.68788445 -0.024767593 -0.56317455 -0.18516217 0.17753856 0.6385191 0.13024765 0.28306374 2.4985561 0.74822176 1.0557351 0.5925689 -1.792532 -0.09140825 0.07187629 -0.81234485 -0.9496079 -1.1307212 0.051092174 0.6394132 -0.55014503 1.4461323 0.5067656 1.1532394 -0.18937151 -0.92715335 0.9537611 0.5574214 0.31881884 1.079861 0.08424032 0.56857526 0.6323337 0.19029701 -0.5201124 0.5720885 -0.98038715 -0.32095772 0.25500596 1.2399995 -0.6958758 -0.124457926 0.4886229 -0.11923236 0.38857967 1.1316695 -1.0996954 0.45092687 -0.26843894 0.37817094 -0.8417932 0.06284772 0.64083683 1.9597181 0.03801532	Boric acid is a member of boric acids. It has a role as an astringent. It is a conjugate acid of a dihydrogenborate.
3913	2.104063 5.4224296 -2.8022602 -1.5087594 0.041953098 -1.91615 -5.21011 0.8224178 -4.509384 1.9608064 2.1694894 -1.6083905 -0.15957001 3.9545076 0.7525692 -0.68984777 2.268377 1.8347111 -2.3317714 3.5238342 -2.526 1.4404423 -2.1507146 -3.5342705 -1.5864972 0.038877815 -1.4576697 2.7105265 -0.44071317 -1.7717512 -0.24009459 0.6860967 1.4265826 3.4765127 1.5379546 0.43600377 1.9056036 0.31751814 -1.0695384 -1.7150768 -2.6822748 1.2129556 2.9260745 0.27719933 -1.6701181 -0.98142546 4.1602116 -3.3919368 -1.1325364 -1.0514283 2.9156852 -0.4194519 1.7004036 -0.4269117 -2.6081858 0.9172808 -1.0497645 -1.6833543 -3.7839067 -0.772727 1.6598599 -0.11392508 -0.68692034 3.6830122 -1.1456984 0.7581171 -1.9770974 0.9123598 -1.6616488 0.2725964 -1.6246753 3.867586 -1.844203 -2.116306 0.097399175 -1.6980098 -2.1070733 5.196608 4.4476104 3.792716 0.83680296 -3.107295 1.8861967 3.3506346 -0.66718817 -2.0130267 2.2510934 -1.9831398 6.6875157 -2.9756773 -1.6981885 -5.273274 -1.7704661 0.6596991 -2.6314967 3.408932 -2.4995894 -1.2072386 -3.266068 0.26821333 0.27343607 -5.460477 -3.146817 -1.9237809 4.778932 0.7974391 -0.3684703 -2.7414796 -0.819494 2.9232898 -0.4705522 -2.203783 -2.619055 -2.2097461 5.6197 -3.772684 1.8225906 0.7396087 0.9660568 3.186775 0.52812827 -1.8842258 -3.3184972 0.8347474 5.8317137 -5.6277957 4.8540053 3.116165 1.0407646 1.8812336 2.0833282 -0.88002634 -6.3376036 2.6967444 5.4286003 1.1509955 0.5260017 -2.6202712 -0.46817708 2.2932203 -1.2817818 0.65191627 1.5749416 2.9868803 5.058783 -0.9043835 -2.8322701 4.0344005 -3.9952738 2.0264237 4.644341 -2.4404368 -4.3523817 0.52158725 -1.9837556 -1.5620488 2.108149 0.12159622 1.139059 -6.1394534 -0.8062993 -1.5790863 -5.9655027 -0.20692384 -0.0023551583 -2.763177 7.5006223 2.5487106 -0.77533436 -2.833599 -2.56768 -2.066772 4.870344 -0.8937651 2.8287203 -2.2724426 0.5866618 1.0663521 -3.608639 1.586434 3.8701682 0.2677527 -2.9334085 -1.2207044 3.108562 -0.5009438 -2.2831645 1.4309266 -1.567142 0.034953363 6.782634 -1.5876925 0.84488523 -2.356208 -3.035849 -1.0255877 1.9762183 -0.47414756 -0.1957284 0.5632822 4.1683855 -4.351708 1.2998424 1.5138731 1.6481866 1.8605891 0.8847153 -2.2902842 1.9774616 2.8495412 1.6165202 3.9011114 2.1307263 1.9427977 4.7583933 2.1017914 -0.10826113 -0.64532703 -2.6203768 -0.80647415 5.0147986 -7.7626266 -1.9646643 -4.3320374 -4.99839 -1.6463834 2.561492 -3.1901467 -0.30865777 -0.928404 0.0048788767 3.3468795 3.1491404 -0.58558315 -0.067583136 0.85475713 -2.4688988 1.2857281 1.1540704 -1.1579176 0.68785644 -5.750724 -4.1409464 0.7662373 -3.1317532 -1.7853168 1.6830614 0.9516871 -3.234809 1.1483477 3.3909576 4.64958 3.2994318 -0.15378675 -2.3563457 1.9511775 3.9445028 -3.4578092 0.035233982 -5.2484636 -3.2807457 -0.7313911 -5.19236 2.2865062 -4.95006 -2.6517208 -2.6053004 0.66548944 1.7104175 4.350641 -0.51853985 0.032859936 0.6751101 4.176146 6.2687726 -4.5132985 0.8556461 1.7113086 -3.6355257 -2.033006 -4.472792 -4.2704606 -3.2422001 3.7760582 1.3667487 -2.7483609 1.2977604 -0.12356634 1.8792889 -1.1238846 0.81653535 -1.769392 4.9517026 -1.4276594 1.3470042 -4.54598 1.2118925 0.3179145 -0.53799295 1.7852479	6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is an imidazothiazole that is imidazo[2,1-b][1,3]thiazole in which the double bonds at the 2-3 and 5-6 positions have been reduced to single bonds and in which one of the hydrogens at position 6 is replaced by a phenyl group. It has a role as a xenobiotic and an environmental contaminant.
5819	-2.221319 1.0344024 0.0015745461 -11.084103 -0.5273733 -9.455402 -0.9792669 5.42803 -2.8872304 -1.2526946 7.2092533 -10.259909 -0.58141327 8.980473 5.425675 -3.0822906 2.330504 -0.4461536 -14.236828 10.010612 -8.188398 -10.466751 -6.0019946 -7.572795 2.8176134 2.2593517 -0.2484255 5.0315924 -1.5800558 -2.3065488 2.9470842 -2.5004115 4.892423 1.335149 -0.63314897 5.0194755 0.46028733 2.9201097 1.7486484 2.5481758 -5.377959 -3.2661827 -4.5017157 -6.5670958 5.013536 1.2891768 8.11278 -4.9316998 -2.732045 8.517934 8.755058 3.13941 2.1569064 8.975665 0.48955142 3.740706 -1.1119479 -0.39765975 -4.1726584 -2.329395 -1.774555 -4.393832 -0.3331539 1.7613498 -3.0487764 4.9285283 3.653988 -0.6428692 -3.454873 8.279978 4.9441676 -2.1718357 -6.7175746 -2.5364814 -8.891806 -4.4895973 -2.9283264 4.758284 9.10908 7.9611216 -4.740786 -1.8232502 -2.012267 -1.9697089 5.669819 -2.159145 1.7619423 2.0624807 9.187895 1.7392744 -3.5883615 -3.5599988 -3.595616 1.8315145 0.96559733 4.773402 3.9534268 1.9843494 -6.6880608 4.259318 7.7371283 -5.297626 -8.644926 -4.3905644 -0.4506228 -2.0062172 0.470797 -0.49764878 1.2987784 -0.50735235 -2.294153 -2.6936762 -4.5297356 3.2233176 4.0020895 -3.522831 4.389612 1.8184347 3.199073 6.829447 4.8197637 -3.0449228 -7.4802604 -0.028272226 6.279489 -5.1947546 5.626078 5.7794633 -4.8355937 -2.6092265 8.907569 1.4858792 -11.900461 5.672114 12.731935 7.26681 -2.4146433 -6.5285263 9.590647 3.5745625 -4.7297754 -0.94901985 -2.7657957 3.568453 13.132543 -14.220428 -0.60392565 3.557652 -5.2650485 2.0061784 6.6731076 -3.1305308 -13.86391 1.8188963 -3.135233 2.4728472 12.2225685 2.102362 -3.851646 -3.6276095 -2.1404781 0.90883875 -4.0282345 -4.805438 8.563968 -8.810996 13.626885 4.7942524 -0.022907373 -3.0605142 0.14140692 2.1752179 9.175146 -5.731183 0.8876706 -2.6619518 10.184104 0.70930076 -9.326299 -1.3215275 6.4763103 -1.3929386 -6.927525 -1.9916945 5.5916343 -1.5921096 -5.5719905 8.743696 1.0834799 1.556882 6.0899115 0.37136662 1.0139885 -1.8722724 -8.639631 -3.8008056 -0.9276645 -1.3733038 -0.21387692 -3.294437 -2.5168455 -12.320569 3.789828 1.2639421 -3.9896626 -3.4474273 -1.817472 0.826228 2.646024 3.1930392 -1.9682814 8.341196 2.1021438 7.8947725 5.8632436 -0.50365025 -6.9712257 6.158955 1.0707127 -0.20477898 3.9525642 -2.431783 -8.989902 4.056304 -9.364909 -2.4319746 7.755937 -2.5966809 1.6398329 -3.3624284 3.0943747 11.745669 -0.82445526 -4.692217 -1.5467405e-05 -0.24574396 -1.5803906 0.6541014 -0.93916166 1.4222723 2.1468475 -4.4506273 -4.197048 -1.6747901 7.039796 -1.4557726 3.2656085 -0.7381396 -5.8323517 2.5828202 -0.29493845 9.839446 6.2969785 1.7554235 -10.286453 -2.6894875 4.62706 -10.3048315 10.202457 -3.5396712 -3.3322484 -7.5307407 3.5426948 0.52841955 -3.467144 1.4762479 5.4179144 3.8394942 4.873634 1.8203804 5.9137664 -1.6118757 1.3173621 10.248629 12.805835 -4.764342 2.182854 3.222156 -0.20835902 -0.29333413 -9.560471 -6.3688173 -10.754708 5.581718 10.368645 -4.812739 5.901925 2.5803497 6.2698574 -0.770144 6.95397 -3.232535 7.090925 -5.4028754 0.769571 -6.638412 1.1916349 1.769364 6.707659 4.7924504	L-thyroxine is the L-enantiomer of thyroxine. It has a role as a thyroid hormone, an antithyroid drug, a human metabolite and a mouse metabolite. It is a thyroxine, an iodophenol, a 2-halophenol, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-thyroxine(1-). It is an enantiomer of a D-thyroxine. It is a tautomer of a L-thyroxine zwitterion.
24779561	7.369045 17.503416 4.0175934 -11.674974 -0.59515667 -13.053921 -10.122208 6.2174735 -15.468917 12.433579 23.426296 -13.116952 7.0528364 0.19102481 1.0751147 -7.062599 6.9488864 13.278255 -23.54164 4.5164447 -5.4821553 -3.9479625 0.5244689 -19.045181 -10.641314 11.066845 1.7134931 20.906784 -10.862933 -11.629325 0.90556633 -10.457111 -6.952669 9.204564 23.976976 13.435448 -3.0679631 22.590864 -1.1062409 10.8009 -0.6321759 -16.737232 -5.0845585 -6.8933873 -19.75673 3.2096403 -0.87380517 5.161355 -5.178662 10.195225 18.927013 10.4383745 13.913537 11.984354 9.518806 -13.069281 -1.4580792 -0.099503234 -1.998738 -8.777378 -0.86550987 -20.896433 0.9892884 26.86704 7.4907618 2.9876645 2.8920333 -1.8723071 11.958422 -12.92848 4.720409 -2.2538724 -11.051393 7.887267 -2.5942924 5.5772095 -7.582415 16.818508 6.853861 5.7660456 -9.204682 -0.31181395 3.002705 18.407808 4.1306863 -0.60711527 3.3915138 3.2445066 24.053255 -17.126108 4.6121545 7.6126995 15.67333 -4.9387207 -4.0500464 -1.9067184 4.4607935 -0.2813626 8.708027 10.2048855 11.591991 5.9496083 -11.844178 -2.3741448 -18.691242 9.324874 1.6676457 0.63995624 8.800773 18.170164 -9.82971 3.649879 -20.554602 -7.1191387 0.8945225 4.2468834 -13.1193905 11.940682 13.735238 16.819822 27.458218 2.6090457 -3.541162 0.52848476 16.789476 -36.10991 20.190317 27.392118 -4.626264 21.194384 21.40683 -13.882316 -10.413182 9.204063 19.413507 -6.9618306 9.985426 2.9095109 25.479744 7.734004 -8.238621 0.18672659 3.1204374 9.111029 21.67876 -31.84454 -8.060304 23.576693 -17.664932 0.57104325 3.7953215 -1.4361796 -19.954172 4.0466013 -7.8584943 6.5931354 6.7008047 21.386497 31.649443 -6.686959 -22.34864 8.954251 -8.803195 -11.876829 18.224953 1.2719464 10.759452 20.073967 -10.375642 12.479567 5.8276105 16.866064 -0.9058502 5.29096 -2.615854 1.7441921 27.75519 7.6716933 -16.325417 -14.836612 0.74072367 4.761604 -9.605139 0.9518742 15.696187 6.1916623 -4.981045 -1.4843414 9.614487 14.134402 4.170344 24.806648 1.5685452 -3.2887452 3.17434 8.314446 11.010907 10.496288 8.820505 4.9669785 -7.8222833 0.82827467 7.57098 3.716021 7.995175 -10.366404 1.8870993 -5.579289 4.3968906 0.19697458 -8.585092 2.2525039 13.37537 -18.56028 4.190154 -3.8495188 -2.8599775 -9.4264 17.880299 -7.4043875 -9.487171 16.537205 -12.826672 9.484986 -34.64594 7.474428 -15.474185 -1.3559618 -11.713477 11.151113 8.936837 5.71058 -6.3151016 -11.9183235 4.399021 1.5701951 24.377308 -4.5754256 -15.287486 -7.944136 -3.424763 -2.823857 5.2918615 -5.883671 3.320755 7.84113 -2.1720953 -1.5625328 -6.4445076 21.775719 16.023792 1.5965712 -2.9130466 1.7133799 7.786295 -8.398151 16.19578 -11.142447 -16.566051 -9.390704 7.75074 -10.550763 -4.692985 -9.322411 9.664786 0.62286365 9.176379 -10.251012 16.307396 -7.3728595 -10.636274 -4.212534 2.4731696 2.4376605 0.51782596 28.177057 -5.1869893 -5.0454884 16.47013 -8.209297 -10.330646 6.1072025 -9.000618 1.654996 16.175232 12.794966 4.8262663 -10.165111 13.174641 12.327029 12.526489 2.422836 12.343355 -2.76669 9.919683 -7.2272506 5.449829 1.5467887 4.6129026 7.495354	1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
122396035	-4.0127397 20.729954 11.964686 -2.7289908 2.1502604 -50.123043 3.412036 -0.53716683 29.01553 9.8974285 -1.0839448 -14.935502 -24.41083 19.969584 12.917296 -9.095384 13.941977 -17.876091 -62.25568 29.048216 -14.304712 -33.92845 -25.672565 -15.154749 -25.117422 7.0434785 4.089526 16.946531 2.2349594 -13.761845 5.1543293 -4.7412596 7.1754336 23.055407 44.95438 -0.34451506 -13.838101 29.00769 4.5080214 1.0597565 -29.163305 6.073705 -5.924181 1.9809574 -8.800578 0.065380454 -3.2976143 17.660568 -1.8958378 53.05986 18.53233 -7.2963357 24.871159 2.9384222 36.718967 0.071559735 -9.435454 20.287865 -9.910812 -5.97523 7.092777 -21.230345 -0.20496702 17.214165 -11.696257 -2.947632 8.194362 9.782509 -1.0625708 -19.427792 0.87477136 12.366595 -21.070314 13.976294 0.79982203 -16.1431 -40.505363 31.65359 -4.372503 6.8960037 -20.939215 -18.169695 -11.919278 7.168886 13.338127 -3.3073947 22.722559 7.7928996 21.518 -11.331236 -1.2862005 -0.20081815 0.26543656 4.9250965 -2.1411602 -14.849418 20.175072 7.978394 2.3744602 -7.163058 23.75829 -0.99515307 -33.927036 -1.7931253 19.912903 13.837145 0.80562353 2.989443 5.474953 12.622626 -17.440649 17.08448 9.783197 -6.197379 36.36533 -22.233847 -12.076273 11.124956 26.334059 20.750732 27.83117 9.367005 -32.010025 -8.43798 14.729774 -53.48156 39.248817 19.993134 -29.776815 20.323435 2.3100061 5.191258 -27.38248 39.32473 54.044044 12.986151 15.614106 -6.301113 37.384026 33.13005 -24.794838 1.6086503 9.55011 9.741593 57.173405 -20.386639 -21.332664 41.16071 -33.073475 8.34883 25.252392 10.724848 -23.679062 8.620134 -3.643697 19.010822 46.003548 27.759953 51.026337 -10.716621 -46.601032 3.1831305 -20.715858 -2.862184 17.042723 -5.9706497 72.15098 19.807585 -25.675 2.058376 21.019203 28.89982 18.760551 -7.831287 -7.915223 2.4367027 32.62632 29.18323 -9.750856 -7.060565 -26.104265 6.3793616 -24.923737 0.0041134506 5.196189 -9.041776 8.395102 -20.169693 9.124701 -0.8501198 15.47786 16.613005 4.429484 16.870687 0.84717315 18.771368 4.636984 3.781168 6.0043135 6.15439 1.5123152 -2.1117218 15.281498 34.230373 14.904893 -4.976894 -8.6376705 2.8881047 -1.7584882 22.549952 3.2985544 -6.902534 -19.65973 -14.610422 -13.184824 19.170923 -7.024472 1.5864048 14.594901 -17.190763 -7.169047 -3.9782372 -0.54511243 24.291754 -14.296172 -24.217846 -24.445343 6.7292275 11.544849 11.145868 2.4446106 7.617087 6.85266 2.7652783 -6.267141 3.5430324 32.527237 -1.4127439 -35.135567 -14.293445 -8.988454 -5.8909426 -0.629802 -5.381761 21.696964 7.0621996 3.6809835 -18.285192 -6.2664547 -3.0692952 8.726494 6.917279 -16.583323 12.246126 19.22064 20.901882 0.51871043 -39.15625 -18.85382 7.787244 -18.725712 -17.847103 7.8082166 -2.9462574 7.8471274 -12.104468 17.350065 10.012107 23.392694 -5.2334332 0.35555613 1.572686 2.998612 2.1301558 39.27482 38.869602 -3.377094 -18.949886 18.853992 13.691334 1.5624586 -9.612731 1.1993959 -1.4214675 27.038513 -20.311296 -13.6995535 -12.183348 31.735725 9.320926 11.18797 -10.99982 44.130108 -2.7474606 13.687187 -34.956932 -3.805348 -10.405711 21.162926 11.422105	Beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)-beta-D-GlcpO[CH2]5CO2Me is a glycoside that consists of six beta-D-glucose residues all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has a role as an epitope. It is a glycoside, a hexasaccharide derivative and a methyl ester.
53262312	-0.6010488 9.3899145 4.314617 -7.4991555 1.5204535 -21.00165 -0.9918933 2.6499074 3.1365254 4.845168 4.1528187 -11.712931 -8.170433 4.847077 1.6531998 -4.42409 3.542201 -2.4424686 -27.097305 8.889426 -12.155744 -16.14986 -5.326135 -13.3139 -9.213834 6.9995823 1.1332831 12.958878 -2.6838157 -10.855118 2.5360875 -7.0292187 -1.1828172 11.913824 20.709366 3.9253337 -7.5811124 18.199165 -1.1812855 7.91913 -12.164334 -4.437226 -2.6412656 -2.8970025 -11.574233 -1.8036056 -2.9157476 6.663514 -0.11060558 22.083408 12.211055 1.3666614 11.707134 2.9669433 16.524649 -4.1384745 -0.15825498 5.496201 -3.9720626 -2.3493319 0.8925163 -14.613738 2.910328 14.759006 -0.6262558 2.1608486 3.9915328 2.7328148 3.9518306 -7.8501043 -0.15941107 3.4125721 -14.704317 8.759694 -3.5235574 -4.425675 -14.619076 13.791435 0.467623 5.4447055 -15.351855 -6.7248917 -4.332626 8.624734 7.0688806 -4.0449543 8.865639 4.290987 14.62853 -6.9003987 0.017774299 4.330822 2.1358829 1.4291443 -2.2560956 -2.4716709 6.7676706 1.9256707 6.508097 0.86394244 12.6887665 1.3198538 -13.243893 -2.4313478 -0.35500884 7.182744 -0.3244387 0.3763575 0.5674411 11.977159 -11.026171 7.0870924 -4.9249806 -2.2751727 11.650483 -7.4901867 -2.5606666 7.6161656 13.543196 10.962105 16.601461 4.3452797 -12.446266 -4.751929 5.835057 -26.88195 21.086834 16.75965 -10.199419 10.031958 10.136357 -2.7726371 -14.595116 17.014248 22.05912 0.99739605 6.0711684 -0.06449358 23.138744 10.352395 -12.1431675 -0.6125847 0.93409705 6.7667484 24.348436 -15.801502 -8.429087 19.371658 -15.146128 3.118232 8.158774 3.7538147 -13.763971 5.28326 -4.4162774 5.9448614 19.351503 14.2942095 25.231955 -5.5156198 -22.596268 4.021917 -9.134055 -7.6047935 8.308864 -3.4282086 26.861362 13.230514 -12.804198 5.7259583 10.10565 18.008307 2.81195 2.4045866 -4.418579 -0.45564115 19.014019 13.648159 -11.951957 -14.382921 -5.3253155 1.9146353 -11.994462 1.8384777 5.811299 -0.2729155 -2.352401 -2.955448 8.153396 7.4430566 8.264917 17.47454 0.60588783 4.3565097 -0.053570956 4.353833 3.967028 6.2280936 5.6156044 1.9764283 -5.685739 -0.98519 7.5761304 15.001648 5.6426473 -4.509346 -0.5678613 1.8147142 1.4992577 8.738316 -2.4153523 -4.1515017 -2.7312071 -9.619157 -4.4829783 5.5044565 -6.254308 -2.0684712 9.522523 -6.2808924 -4.8133345 3.8276694 -4.282634 11.312674 -18.96662 -5.0175023 -12.023772 2.9574032 -2.9443598 7.9746265 2.4771497 4.7032733 -3.065099 -4.530152 1.2774204 1.5928007 19.100294 -0.85911447 -14.022786 -3.8336682 -2.8512678 -2.3261147 0.8002784 -3.668996 10.827518 3.6550074 2.9949002 -6.3251777 -6.62113 0.60233504 9.521807 2.4676127 -7.0272183 7.120214 6.1395597 5.2236996 7.253679 -15.393869 -8.052728 2.1052516 -3.8314385 -7.739424 1.903713 -4.516409 7.6675744 0.19121777 4.748903 -1.4043099 14.083905 -3.5573578 -3.4091659 -5.0982957 3.6377075 3.9655926 13.526596 17.155283 -3.792995 -8.827343 8.97223 0.64193124 -5.4606867 -3.4955497 -0.57766974 0.17267114 13.929402 -1.382247 -2.864013 -8.1899395 13.080999 4.3411093 10.806919 -1.2663674 18.298664 -5.759786 3.6779165 -20.415728 1.2110635 -3.592709 8.141518 7.38688	2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
71627311	-0.56337446 0.99860716 -1.7125998 -2.032033 -0.52893895 -2.3705914 -1.449813 0.79587686 -0.8191343 1.2192011 1.8480456 -3.497205 -1.2985426 0.69292575 -1.1967083 -0.043390866 1.6857189 -1.0818439 -4.413843 2.8540912 -3.8908818 -5.1178713 -3.177923 -2.625974 -1.6418241 -0.6144974 0.99489355 5.4016733 -0.40943724 -2.8256433 2.6180568 -3.2033448 -0.6320975 3.5161927 4.001328 2.1620831 -1.2387893 2.3150241 -1.6254181 1.2116224 -2.1506798 0.5081428 1.2666023 0.06171359 -3.0391963 -2.5104563 2.1104393 -0.22495915 -0.27932593 3.5645576 3.691781 0.39819384 2.8174574 1.6471293 0.49659848 0.11579609 0.7215373 1.5784761 -1.0581502 -2.0391953 1.2444146 -2.9742851 2.2537255 3.7723029 -1.3909456 1.4151449 4.163724 2.186915 0.97216284 -0.54777217 -1.3624998 1.6437386 -3.880553 -0.85736525 -0.75713986 -1.7569988 -3.3267436 4.902508 2.4460478 2.680942 -3.534021 -1.6606987 -0.96076405 3.7179453 2.3477287 -3.4393845 0.923467 -1.1262869 7.0510983 -2.3035223 -1.3078905 0.009541631 -1.3462838 1.7206308 -3.4519901 2.4828367 -0.14768395 1.0197703 -1.3105645 -0.0452881 1.3483219 -1.8152444 -3.7218997 -1.6960683 2.880428 -0.22332984 -2.6988294 -1.126104 -1.2922579 3.6335974 -3.446604 -1.7995226 -2.4838905 0.5400297 2.1187992 -1.7840823 -0.10457018 2.2841175 1.4909545 2.7160516 0.83375174 0.21475546 -1.6055937 -0.19922794 2.3643441 -4.4980054 5.890605 4.429705 -0.94448954 2.3095624 3.6858869 0.6719079 -4.8762345 3.7644224 3.42102 -0.7245071 1.375186 0.52339804 5.223623 2.1245642 -0.3112085 -1.2741419 -1.470221 2.9591963 2.4567466 -3.2081518 -1.0403879 3.6778738 -3.0839093 -2.0167089 -0.11624301 -0.951514 -3.6560133 2.0238643 0.40913656 -2.0931172 3.2382584 1.0862477 3.3408146 -2.6409507 -4.3462434 -0.31364614 -3.6415358 -2.4484415 0.18448414 -2.6378803 5.3239603 2.7332714 -3.0070777 -2.066908 -1.0706742 2.8784533 2.7196946 0.77025056 -2.0514274 -2.2041168 2.3446648 4.397743 -3.467845 -2.1832676 0.6623635 0.70858145 -2.5686758 1.0105853 1.9489409 0.8679472 -0.67718065 1.3994097 1.3618902 2.831538 3.7117076 2.0976841 1.3545971 -0.7447077 -0.45223236 -0.5690468 2.2875862 1.8653983 0.9642749 0.9021883 -1.4485672 -1.1294686 1.155453 4.508924 -0.28617436 0.75517 2.1768837 -0.19056451 0.67848504 1.8233728 1.9229829 -2.1001925 0.15171695 -0.49315056 0.502072 1.6548886 -1.8025876 -2.42394 -1.6719881 0.5414137 1.3441893 -0.25150865 -2.8339083 0.18350188 -2.8996978 -0.7964206 -0.26924175 1.3449285 -3.1327207 0.9991043 -0.1736162 0.41877759 -0.5807092 -0.53145325 1.5888803 0.93313295 0.22267096 0.73519397 -0.8047432 -1.2259585 -1.166683 -1.117755 -0.9824003 -0.097070865 1.5010592 -0.6477622 0.7056798 0.41889787 -3.7513397 -1.4185388 4.067625 1.5420258 0.41200882 1.4803829 -2.4149003 0.52237344 2.9804802 -1.3883606 -0.49186802 -0.5781117 -0.34505403 -2.2197444 -1.6650823 0.682812 -0.7224072 0.031746253 -0.59567124 1.1555295 2.9921432 0.9275189 0.016195387 -2.6232898 0.31263864 1.2531896 4.0912924 -1.4553311 -0.54903734 -0.04282625 -1.4170266 -1.3748176 -5.575683 -0.039318427 -0.44793642 3.3637009 3.164226 -1.7134235 -1.4470694 -0.34904942 2.4186075 -0.2673471 3.52276 -1.6548247 4.515608 -2.734008 -0.669008 -7.083267 -0.6387329 -0.8818437 -1.0206753 3.4028013	N-isovaleryl-L-homoserine lactone is an N-acyl-L-homoserine lactone having isovaleryl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
102416	-1.755549 6.9731836 2.0333548 -2.6611323 1.4208264 -14.03173 -2.8325999 2.1891296 3.6514862 3.7621515 5.1490955 -5.6300077 -3.1069713 3.6255865 3.3423042 -1.9226416 1.1161909 -4.447036 -13.76491 7.2786174 -6.075062 -9.909176 -5.542037 -6.472534 -4.5784683 -0.08032914 1.1485615 5.4399676 -0.8945464 -5.1116853 -0.119460836 -2.0049796 3.056697 4.553595 6.444508 3.689676 -2.0683053 6.895759 2.1434276 1.4326103 -5.887598 2.408935 -0.08320102 -0.43304175 -1.7118152 -0.38737702 3.8800192 1.4229712 -2.4163926 9.4274 7.9959846 -1.6618991 6.079364 3.2325969 6.809724 -1.5148246 -1.7798946 2.5433424 -4.7369423 -0.62300396 2.5501134 -2.4151745 0.47764328 0.9614196 -2.9048789 2.690185 3.661282 1.9236817 -0.7282628 -1.9633545 0.9689869 1.3714625 -4.8977275 3.2280972 -1.9323922 -5.470936 -9.909744 6.9293804 4.532771 1.9004952 -4.3703346 -7.5935225 -3.6537888 0.75472397 3.4126916 -4.02651 3.3895144 1.379473 6.7520533 -0.9185785 -1.3197069 -2.165166 -0.2095558 3.890377 -1.2005228 -1.1474729 6.0408325 -0.5613397 -3.1275046 -1.3698698 2.8457003 -0.596152 -8.265327 -1.6746163 3.437643 1.5432236 -1.4485396 -3.4320247 3.193285 3.725646 -7.303903 0.27766052 -0.6048955 -1.0479387 8.5407915 -6.0904865 -2.6065352 2.8661287 4.8609014 6.0604396 5.542908 0.9786961 -7.7825046 -5.3766317 7.989089 -10.528677 10.173826 7.2659373 -5.9114394 4.228276 0.12574704 1.1351662 -9.562808 9.011225 10.015415 4.1263986 1.8336676 -6.243406 10.295856 7.416083 -1.9734006 -0.60203105 1.093254 5.0940723 16.023968 -6.9470863 -3.0590672 10.984514 -7.050555 1.2623352 7.5274606 -0.9348808 -8.931096 1.1969805 0.6752931 2.5325289 9.954289 4.618677 9.380403 -3.817127 -10.249904 0.13997668 -7.136135 -1.2502537 5.383544 -2.8537083 16.67538 6.6859837 -8.82954 -2.6391206 5.0556283 5.3449945 7.297531 -3.2650614 1.8069832 -1.9069422 11.928471 7.604491 -4.8228183 -0.41096586 -1.769454 0.8508028 -8.371677 -0.75806946 1.3325166 -0.3429739 -3.316936 -1.8267424 0.67993534 -0.53888667 7.4109373 2.6132388 0.89471745 1.0610436 -5.1320486 2.170887 3.1406727 0.34171084 0.07555944 0.4828553 -2.1815486 -5.9929743 4.181541 7.841222 2.5387926 -0.6108883 -0.07308255 -0.5590064 2.8161607 5.8586783 -1.2140527 1.8517714 -2.9727857 0.57751596 0.032745074 3.5469632 -2.5674915 0.19165397 2.0199027 -3.7815132 0.88947463 -2.7445734 -4.8838987 2.1507049 -4.0452633 -4.0245605 2.261526 -0.4320346 2.3768315 0.08912818 -0.21401301 5.9957457 1.624649 -0.40326792 -1.3430665 0.7446156 1.2019641 0.6647355 -5.06105 -2.4683352 0.5682699 -2.9860628 -1.7919307 -1.39939 3.862821 -0.5943314 4.060274 -2.7240593 -4.430417 1.8254579 1.4754751 5.9291205 1.1620378 0.4584647 -1.5617495 1.9848734 2.7315557 -9.3634205 -2.0290504 -2.8749175 -2.1022239 -4.677724 -0.11323519 1.1324124 -2.3773375 -2.9172797 1.6789522 4.3940506 6.1943564 0.8359931 2.1253066 0.35533923 3.4064 5.887853 12.717128 4.0047703 2.5720623 -1.3580219 5.0824137 2.886012 -4.940817 -4.5354333 -1.2641467 2.9601004 6.6661563 -5.5693665 -0.2857774 -2.0954297 7.3301578 1.4950255 6.572386 -1.1466149 11.077452 -3.2811158 5.235101 -8.188582 -1.1086556 -1.7140262 5.432426 4.066061	4-nitrophenyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 4-nitrophenol.
53356667	3.1891522 6.7101026 -3.483342 3.295696 2.9206035 2.4067147 -4.5466766 -2.881286 -3.88484 -0.13009831 6.4952393 -9.16744 -3.0949962 6.5441604 0.27051428 -0.8886242 -0.1462074 2.135836 -6.471799 3.866822 -1.2686627 3.6966047 -3.6521835 3.5942094 -0.9229965 5.1702085 -7.8475413 -1.1968879 1.9962873 -3.1880405 2.4890788 -1.7119344 4.042821 5.7050304 6.9454603 -6.83361 -2.9386458 3.9617343 4.251799 -1.3095479 -3.9474971 -3.4130216 -6.905536 0.3642118 -3.1338887 3.1578572 0.9948051 -3.5482898 -5.4192457 -0.89783865 0.24811338 -3.015384 -0.38988292 1.1071097 3.1709964 2.6058462 -0.9952811 2.4552336 -4.9563694 -2.2289279 3.0233347 -1.496718 4.7711306 6.0396233 -0.74226546 2.0633674 -1.5318235 6.3051896 -4.145661 1.4091306 -0.7688935 -2.0673273 -5.983943 -0.8052962 2.8467972 -0.37638283 2.0075483 1.5493596 5.617806 3.8087084 -2.6578603 -2.241118 -6.1022596 8.833991 -2.8102257 -4.605301 4.082974 0.8735319 5.991372 1.1123233 0.4234346 -6.25928 -3.2622128 -1.1943781 -6.051008 3.4424639 5.0119414 -4.847653 2.5322711 2.024412 7.940937 -0.80964047 -5.409099 1.3574295 0.48748985 -0.9332746 5.1706667 3.2800193 0.57710147 3.4867463 -3.4994683 5.1382046 2.6205955 -0.7406474 6.3978305 -0.17693152 -0.63616437 -4.044855 1.4202287 2.956291 1.4149723 -2.523238 -6.0793085 2.321654 -0.072466016 -0.7271874 7.4576793 2.9226274 -1.2249337 4.8480744 -2.493231 -2.3814483 -1.4678476 0.6659057 4.847619 -3.8478389 5.4066653 -0.9712819 0.57002383 -2.285883 -0.028583676 0.47375458 5.0284343 -0.46001455 -1.6593343 3.7796106 -3.8947902 6.200262 -3.0866697 -0.18107846 -0.63969564 0.575212 -2.2150335 -0.7767173 -4.8791423 2.6695697 5.742736 2.1859512 -1.2398891 0.8407337 4.7283835 -0.26848456 -5.5943165 0.292393 4.202073 -3.3026412 5.3771157 2.0557365 3.407906 -0.6496859 0.12365106 -1.4944488 1.0550413 -0.48145044 2.3995152 2.4422922 2.6327758 -3.0406199 -2.421135 -2.3950138 -3.5699747 -0.34538513 0.27428728 -7.959117 5.612939 1.4817798 -2.848804 0.7242166 6.990526 -1.2791107 9.026701 6.0025587 -1.6824386 -0.4917316 -3.2465568 -0.15783143 2.2607791 -1.7143054 1.4557825 -0.9476889 1.4855222 -2.356915 2.5977693 3.1133294 3.1851926 -1.5272853 1.3303891 1.0222346 3.3627605 5.190439 -5.654458 6.224391 4.7789917 0.84433615 4.843594 2.9374437 -1.021057 2.6637435 -0.07551846 2.975602 1.9176862 -10.202974 1.742647 -1.6037681 -4.8169937 -4.342787 -1.2743471 -10.991517 4.2734575 2.0420122 0.6213312 4.8377366 0.1804469 1.355897 4.991135 7.709058 1.5412135 3.0820754 -0.19994746 0.11681622 2.9187999 -7.0192375 -4.8106885 3.213834 -5.09479 -3.945537 4.6351457 1.2902188 -2.9847841 -1.2493982 0.5016245 2.3962908 3.8945813 9.9805155 2.0424883 4.74432 1.888355 -5.2658763 3.113237 -4.5074644 1.1340795 0.80838937 0.047023065 1.720932 4.5485244 -2.2109385 0.6342685 -0.7179129 3.577189 2.6050162 1.0161067 1.7580454 3.7101989 2.8836558 5.324761 -3.2380013 2.286912 2.7468433 -2.1204362 -0.2764974 3.3632584 -8.738448 -3.3295074 1.4228938 2.9426696 -0.68480974 -0.17243895 -0.4147113 -6.4092965 -2.6710126 4.4757953 -4.283439 2.868102 -5.8997884 2.4251661 -4.085259 -3.1403015 1.4502742 3.262851 -4.686698	Ruthenium red is a ruthenium coordination entity. It has a role as a ryanodine receptor modulator and a TRP channel blocker.
46931101	4.3834515 12.871133 -1.1402334 0.23987326 0.3902415 -15.222486 1.3184389 8.528654 12.939544 2.976734 5.416572 -6.901171 -4.648096 15.430378 2.2344074 -3.4031537 6.306438 -1.4441538 -24.055702 10.893475 -9.541561 -15.297535 -10.842134 -3.568713 -10.493029 0.8201797 -0.6442981 10.417748 -2.0433838 -9.198846 -0.24079964 -1.0534328 4.0115404 9.105515 15.933629 3.3464088 1.1458786 8.247627 -4.3803763 -2.3767443 -7.184204 5.671357 0.502258 -6.4607973 -6.7984977 0.8190644 4.186301 1.2587215 0.6918802 5.7579746 12.920411 -5.799649 8.256383 4.593134 11.04876 -4.1279774 -4.289283 -2.2233856 -9.05149 -2.1460342 3.7344239 -2.8949082 2.1069012 7.1357684 -4.8433 0.80170906 3.7243657 7.031272 4.2203755 -5.0055747 1.6826218 4.809574 -11.804935 3.4672074 0.45873028 -3.3868601 -15.077599 9.747257 5.3392453 5.681239 -6.0285687 -9.439781 1.3935949 2.4998205 -1.6729153 -2.478542 11.734142 3.4306784 9.477168 -7.369959 -3.002077 1.0543668 2.1847708 1.4364316 -7.59345 1.7985451 10.438967 0.20337948 3.25334 -2.6191666 5.0745683 -0.40304765 -13.556468 -1.4622499 7.5535197 -0.24925235 1.7593665 -5.1086497 1.5099299 9.511024 -10.183054 -1.4863063 0.067560434 -1.1807821 14.530565 -3.2362773 -0.7601261 -1.8294685 10.812308 6.0609355 11.211679 -0.49035823 -18.13792 -3.9310594 8.78459 -18.035913 18.235693 8.458572 -3.7864752 11.60341 5.475938 3.1430488 -15.585804 12.765206 22.091623 3.5718353 12.871052 1.0019728 13.071098 16.502615 0.13878343 -3.6244748 -1.8260157 6.3558598 19.996187 -5.879657 -3.5621302 18.370028 -12.206054 -0.08779959 10.424921 4.3249693 -20.665276 -1.5211325 -1.26954 3.267268 16.142519 10.494829 11.063419 -7.354868 -10.759082 2.1996615 -17.463682 -1.8720292 4.488462 -8.632537 22.113998 7.654674 -13.672958 -3.7658765 7.364289 8.975603 8.942188 -5.0547757 -2.33021 -4.32625 13.951201 8.835038 6.4505777 4.9399486 -5.69931 2.5866265 -7.495207 -1.8385211 2.9870768 -5.590182 0.3141418 -2.507346 1.8912606 -3.4889896 6.9740143 7.8190107 2.8077419 0.6533904 -4.025243 5.2472944 2.2545576 -4.204636 -4.881125 2.1384902 -4.443393 -7.356363 5.950914 12.149635 7.212841 5.615663 0.29801837 -4.320418 5.7330947 9.025469 4.4654713 0.187529 -4.9829435 2.790286 -4.109288 4.8086476 1.1052339 4.2539644 4.380338 -4.5468087 -4.4477277 -9.08771 -4.3454733 4.2796392 -6.3684387 -11.199373 -5.183913 -3.8765337 2.2282732 -4.2700324 0.92593473 6.4223075 3.0551307 1.2379727 -4.2876 -1.8706586 10.575254 -2.2392886 -4.7042294 -5.412607 0.37565508 -6.286801 -5.586499 -3.0700529 8.309211 -1.1207659 3.53577 -2.1059537 -0.9080807 -3.3497539 5.927676 5.181223 -0.40420687 3.024467 1.7878404 8.520397 0.888664 -13.58119 -4.0391498 1.1899232 -4.228093 -2.573402 -2.9096313 0.2889173 0.15749988 -4.1097293 2.560942 0.37719363 3.5705347 -0.90366244 3.253859 2.5197222 4.275563 -3.6536682 13.504688 7.403178 2.9931772 -8.498783 2.530846 3.723291 1.1836573 -8.477666 -5.4124494 2.76892 7.027035 -11.11074 -4.666599 -5.656088 8.247593 1.050919 0.5990675 -5.136043 16.170164 -5.76464 1.7983322 -11.28174 -4.408565 0.1956609 2.1214478 6.5623393	DTDP-4-dehydro-6-deoxy-D-galactose(2-) is dianion of dTDP-4-dehydro-6-deoxy-D-galactose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-D-galactose.
114909	-2.804746 2.9215004 -3.3640375 -1.0732714 -3.5050979 -9.408649 -8.578036 0.15835333 1.2332383 4.2469497 9.798529 -10.615441 -0.7323803 15.141312 8.396594 -2.336025 8.656076 1.1649704 -15.401899 4.7552834 -1.5131923 -9.604711 -2.3959007 -1.3590537 -2.047497 0.056088567 -3.4588037 13.234606 -0.6520446 -6.1990004 3.8692431 -4.696856 4.87284 6.646286 3.5171657 3.5113473 -1.0517089 4.602865 -0.9704811 -5.4299645 -2.7447562 5.5488586 3.9386363 -11.570491 3.7073445 -8.6950445 6.9749393 -6.024497 1.4045262 5.572662 8.092221 -5.760996 7.340402 5.564667 -1.0453584 6.691613 -7.6878104 -1.8766094 -4.5332813 -2.545306 3.3032603 -4.0925355 -7.358225 7.6748714 -1.1363201 -5.892247 5.797321 5.119091 -0.09113538 3.2026973 -1.0431303 -2.7192636 -2.708846 1.6666586 2.2430093 -3.8192873 -6.421234 13.82452 9.438118 9.163367 1.2385598 -4.34756 -0.21240419 3.8065476 2.2657354 -4.6526136 -0.7180357 -7.541453 13.180615 -4.6280823 -0.103156775 -4.6475964 -0.74444836 -2.9809382 1.5925736 5.16811 1.7203076 2.855358 -4.6212935 -2.5486715 -1.5179826 -12.008093 -9.225653 -2.5605178 7.424101 5.8698215 1.0106611 -10.000418 1.5181217 3.6688066 -5.366263 -0.33944002 -3.5147495 -2.183069 12.321807 -2.4463449 1.1254691 -2.3573833 4.5172973 7.7451777 4.699481 0.41467804 -4.1891155 0.91284466 11.030909 -13.362293 8.724936 5.5934377 -5.7849 6.152796 2.36721 1.5114436 -10.69469 1.6796463 14.046413 7.8674827 0.25455275 -0.2622757 3.9723334 10.837712 -4.0449824 -2.3852186 -2.8521638 3.5711682 7.8412685 -8.393587 -4.7651644 -0.080358386 -7.294777 -1.0840733 5.172159 -4.3914933 -16.511946 4.17593 -1.7103527 2.0280173 7.1365047 0.81252694 1.7807503 -8.229026 -4.3569818 0.40421224 -2.0666335 -4.754075 7.712345 -2.0985405 13.132993 7.650967 -8.135314 -7.3164787 1.8962338 6.691954 6.0661755 -2.9566112 0.32516885 -2.8242807 3.3620927 3.8771648 -4.7636805 4.071272 1.0445391 0.42657313 -11.143769 -5.773626 5.0602117 -1.3093226 -10.483254 6.529964 1.9258534 2.1854663 4.187858 -2.3018649 0.4483771 -0.2612437 -2.5996323 -2.1097398 8.720138 -3.7956839 0.9886289 1.0994946 2.8927402 -6.685039 2.333751 7.3044295 2.0974898 1.3739815 0.69476736 -3.9549277 5.4073277 3.2298248 -2.906507 6.691313 0.122595 -6.5039763 5.8397913 0.9850739 0.46796107 5.202286 -1.0319222 -1.3538802 7.27813 -12.129512 -6.713665 -1.7111456 -5.1901326 -4.5654564 6.801977 -3.120083 4.429187 -2.359233 6.0573463 10.144653 4.8467145 -4.3131504 -0.9085425 0.7397751 -1.9090238 0.9205495 -3.3461199 -7.883982 -1.1186956 -6.925944 -9.125897 1.8464226 -1.5098215 -4.356483 4.009715 0.9148114 -6.552341 -3.195368 2.4486337 7.065249 5.090643 1.7281414 -3.3877926 1.4562261 3.8291621 -4.341351 1.2610556 -7.262701 -4.017529 -6.665177 -6.025668 5.064073 -8.1601 -1.6490623 -1.4290707 0.6242631 0.94873416 3.2395883 4.9204335 -6.8256807 -0.6680441 11.590841 12.15185 -3.7655768 5.087012 9.951019 0.23970896 -2.21742 -15.007533 -6.58973 -7.7699814 11.391219 6.8088207 -5.5968995 -2.1540062 1.2156742 10.643662 1.8384951 2.1154246 1.2009232 13.50536 -2.5735059 1.0115278 -8.1295395 3.0547974 -3.1116312 3.0590515 10.180972	Tephrosin is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.
16091523	-2.2162218 6.635058 1.5677222 -4.480314 2.9990613 -14.972349 -3.7046947 3.6234627 1.8737378 3.7228723 4.3889775 -8.09082 -0.94471645 10.021916 7.1058245 -2.059704 5.822442 -0.91887736 -18.11425 7.847865 -6.5693855 -10.367222 -3.6490538 -10.18888 -2.1521084 0.5326467 1.1400322 10.22754 -3.5377452 -4.4724307 -0.73380375 -2.8137167 3.7408192 5.790392 7.214502 3.6116424 -0.43298417 7.9556932 0.578252 0.57146406 -7.553849 1.9872284 2.0066068 -4.3605013 -3.2729957 -3.0145183 6.6849346 0.49432573 -0.12235159 15.128087 8.540766 0.37386754 6.456395 2.95587 3.8946292 0.55088085 -6.5434017 -1.255224 -3.8454478 -0.9549825 -2.1953273 -5.676733 -1.4568524 4.294589 -2.4945529 0.28736869 0.9432876 0.59155536 -0.75969154 0.7876785 1.9837878 2.9708316 -4.1584406 4.6424475 -2.1713853 -5.6588264 -11.686919 11.84362 4.0490947 6.9224205 -2.2775092 -6.609074 -1.0717865 -0.23905495 2.0916855 -1.8443142 4.5693007 0.42348832 11.178058 -5.011066 -0.6776304 -4.864962 0.023899697 1.2382644 0.8685397 -2.2124567 4.7740006 0.9728928 -6.1882653 -1.3708731 4.246815 -4.2206717 -11.871691 -3.5279288 6.9741006 3.4880068 0.035619915 -4.4264445 2.892549 2.7868168 -6.6957192 -0.54643655 -2.600553 -2.1675684 11.863144 -7.133074 2.4672058 1.2094698 5.515516 8.8925705 6.801704 1.5105982 -11.081462 -3.697706 9.329353 -15.732329 10.134211 9.81984 -5.44494 5.2258697 4.9707794 1.7760116 -10.652879 6.605646 15.947078 6.778368 -0.09523687 -4.111067 10.976091 9.447319 -7.0139265 0.3278341 0.523873 5.1860332 19.181566 -11.453695 -4.4097185 8.227701 -12.172118 3.9834683 13.069152 -2.1600645 -14.213462 2.5737636 -4.611117 6.1418796 12.599226 6.8689747 10.024707 -7.8919086 -11.09786 0.46535006 -4.969402 -4.5540376 9.061453 -3.342514 22.433886 6.793612 -6.651606 -2.1538906 3.993338 6.692908 8.930682 -1.9289649 0.520888 -2.2878354 10.790122 5.2008166 -7.917631 -0.95450836 3.018552 -1.0895079 -12.199189 -2.2139323 5.4622016 -1.8676797 -3.855776 -1.328413 0.03277582 1.7628611 9.982659 2.8875601 1.3286742 1.7189398 -5.1920443 2.6398644 4.217281 1.1108334 0.55752873 -0.51968956 -1.5559835 -9.4039345 4.7178273 8.220523 1.8271791 -1.904273 -1.4170253 -0.601402 4.8894095 7.0333524 -0.9098561 3.219389 -1.6805981 -4.0549254 0.7048598 4.4171734 -5.1911316 2.3598046 3.5747695 -6.641065 0.6612736 -6.8513017 -6.6582594 3.4690826 -9.865161 -3.4644563 0.67544067 0.16995919 1.3583996 -1.8645217 3.8742127 8.78104 2.1378558 -2.419639 -4.1688566 1.5463448 5.2300553 0.70531 -5.8548913 -3.7096574 -0.15804102 -4.3643484 -2.361255 -1.3381058 5.4971743 -2.1610625 2.0897765 -3.6268792 -3.6557198 1.9431034 3.4333708 7.350968 -1.5406694 1.9504931 -0.6681258 2.619845 2.9118207 -12.132119 -3.2568004 -3.965863 -2.8050466 -7.4550934 -3.2041109 1.2864509 -3.9929228 -3.147961 2.0728486 2.5764751 4.7583704 2.7345765 1.2037574 -0.5440633 0.62364674 8.652933 14.891101 3.732485 1.6841189 0.48486337 4.248809 2.3375003 -6.3587117 -8.484109 -4.47632 4.569175 9.636505 -7.090287 2.6480963 -3.0122313 11.192793 2.0172493 4.5047555 -1.0207614 13.150378 -1.473842 4.106032 -9.754 2.526497 -4.0291357 5.5556736 5.4739676	Ternstroside E is a beta-D-glucoside with 2-(4-hydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
14537	-0.8984252 2.6782708 -3.310874 -1.5272095 1.0621622 -2.5021214 -5.2236834 -1.3691922 1.7102605 -4.663201 5.7344985 -3.0502958 -1.631863 4.3436127 1.6085163 3.0331647 5.1920733 0.4748521 -10.298629 3.2545197 -3.6757457 -4.849385 2.9663444 -2.3618479 1.1629533 -0.6285571 -1.4522114 6.2838225 1.6766047 -0.47607747 -1.5616258 -3.0969214 7.379291 5.591828 1.2923119 5.1754527 1.3399031 -0.40030828 2.0821826 -1.6172287 -2.677967 -4.40954 -0.5735974 -7.335869 0.09591399 -1.0005409 4.4533606 -6.359105 1.2921718 2.6235795 2.0578723 1.4001145 5.575528 4.086879 1.4698894 5.7458105 -6.4305015 -1.4172168 -4.890987 -1.7826114 -0.10524225 0.5578315 0.7301202 3.105928 -0.6004648 0.052758634 2.4715092 5.0596304 -2.7089057 5.051209 3.0087614 2.2121553 -0.08939293 -2.4222624 -1.4034468 -1.9533014 0.9728732 4.348662 8.65607 6.140229 0.6335169 -3.701238 -1.5291421 -0.64016515 -0.8288495 -1.6320455 -1.8912382 0.9964749 6.8597775 -0.8865887 0.6570294 -2.7796743 0.35913572 1.8821387 -1.1237563 4.0460186 -2.5058026 3.5206923 -4.245754 1.005453 5.433038 -3.1979556 -6.940752 -1.6516314 1.9899359 0.5196357 -0.6907166 1.0879819 0.40489122 -0.8395617 -1.9660358 -2.989374 -0.6405468 -2.3714566 1.6645459 -2.3070805 0.4587783 0.69550633 -0.21202996 2.5759091 2.327118 -4.659977 -4.1883106 -2.0703847 3.1636844 -0.8523518 3.2472966 -0.4352699 -2.5751278 0.4121493 1.1784673 -1.9477977 -7.122627 4.351416 6.965623 3.172151 0.52018905 -1.8624243 3.5494554 3.429331 0.7526408 -2.5868912 -0.9460647 0.78756005 3.250684 -6.3490133 -3.4976826 3.604203 -4.541025 -3.1180465 3.7042236 -0.8747675 -7.341539 0.64343643 0.4830879 1.0488584 6.8156557 -1.040294 -4.8915133 -2.3652406 -0.5073133 0.4069115 -3.6367545 -1.7276049 2.4513483 -5.0674276 10.407852 3.5663137 -2.7642605 -2.3420804 -2.9660501 1.1347709 5.7128453 -4.5792985 1.8157003 -2.6398396 1.5342017 -4.3612504 -2.2410262 1.0792298 1.7929088 0.7291272 -3.8500333 -3.447155 3.590918 -0.5286165 -5.63832 3.1737387 -0.12008488 -0.06920084 5.03852 2.2120388 0.25931478 -0.19874729 -5.0928183 -0.7437067 1.8345935 -6.2403383 -1.4212675 -2.0487728 3.335014 -6.940119 3.7627225 0.8709707 0.59660757 -0.49313197 -1.5516343 -1.0462437 2.8844805 -1.3570688 -5.543876 5.987684 2.4237132 0.14116693 3.022193 -1.3954374 -1.6617379 -0.8428277 -1.8849412 0.3355962 3.3437448 -5.3673196 -1.8411814 1.1885909 -0.4432307 -1.7008976 3.0684752 -9.513768 3.3319783 -3.3738093 4.874018 3.1508412 2.3487115 1.5760078 -1.2041223 0.96711856 1.3057036 -0.37311238 -2.0540023 3.7653558 -0.9715922 -6.548855 -1.110534 3.161843 -0.81834483 -0.45726013 4.2275276 1.4350601 -2.6820288 -0.39150447 -0.6052251 2.4344347 2.015493 -2.3162 -3.038672 -3.4672816 3.7065544 -1.6176295 3.753449 -2.5026493 0.14501774 -1.1137208 -0.74773157 2.6174076 -3.8728328 -1.4906307 0.05574031 1.7956192 1.4817375 1.6920798 4.718891 -3.6885538 1.5679774 7.570876 5.3996105 -3.7159336 2.2715297 5.436323 -2.4198704 -0.7559462 -7.64299 -3.9413307 -3.6085134 2.5765383 0.7762649 0.3727477 2.0639246 -1.1238914 0.6939608 -2.7702298 0.5313158 3.592509 0.9406171 -3.6449096 4.1208253 0.13800907 3.0189302 3.967553 -0.24224663 -0.28900123	Tetrachlorocatechol is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It derives from a 1,2,3,4-tetrachlorobenzene.
53356678	-0.7242747 1.11242 -2.0188098 0.23911351 -2.913649 -0.223091 1.544799 0.5871824 -0.6147753 1.0840868 1.1997743 -1.4100716 1.5699347 -1.0727237 0.8403397 -1.2130871 0.4434033 -1.4872229 -3.6265821 2.3686793 -1.5041287 -0.87440675 -0.41006708 -1.2192699 -2.404815 -0.71336734 -0.5384017 1.2050952 -0.2981271 -3.4186873 -1.6890812 -0.1266999 0.8015845 2.6777265 1.197361 0.9030225 -0.6311643 0.7408598 2.0704684 0.5814645 -1.6763144 1.4121536 -0.21764813 -0.18374571 -1.8347025 0.11763214 1.5410761 -0.9771702 -1.7432368 0.632094 2.0375457 -0.2198253 0.27689177 1.2817305 2.3517897 1.3083073 -1.1595688 -0.47662315 -0.7223654 -0.32615292 0.74124205 -0.43233943 0.19014367 1.5368824 -2.5296881 2.1301262 1.3301712 -0.07306036 0.5513642 0.6099901 0.6598208 1.6421773 -1.4385417 0.2584898 -0.9433081 0.014504224 -2.198039 0.72970974 0.39461434 1.9285238 -1.513047 -1.7928574 -0.44151357 1.7653551 0.3095399 -1.2938619 -1.0162933 0.2983824 1.7989687 -0.33140624 -0.24601851 -0.6130265 0.03251644 1.2149377 -0.29781342 0.4578309 2.085723 -3.0541534 -0.60413015 -0.15181857 1.2211224 0.034688048 -1.2642664 -1.1046693 0.64911985 -0.7176958 0.23335153 -0.50180274 -1.3025435 1.5828904 -0.8579985 0.7374961 -1.2900833 0.2583452 -0.85480297 0.7249044 -0.052425765 0.21373409 0.46937343 0.51895046 -0.9608314 -0.47938013 -1.3869542 -0.8865702 -0.32572728 -1.210684 1.8330137 2.1466842 -0.28457153 0.6502596 1.3559726 -1.0023671 -2.3500156 1.5500237 1.269578 -0.1114546 0.9968961 -0.95460045 3.137405 0.6553546 -0.2819333 0.8868815 -0.5268634 1.1172708 3.737547 -1.322928 -2.3077226 2.223653 -0.49481916 0.009520455 1.2589146 -0.8627643 -0.65704197 0.059936993 -0.03211893 1.1123952 2.3048604 1.1977186 0.90261304 -1.0169957 -1.900529 0.007551443 -1.595758 1.1966689 0.26471746 -3.0112364 4.486429 2.0453384 -2.2544723 0.7062206 0.65112746 0.66057754 0.9854308 0.6297443 0.9278733 -0.13642895 2.6996548 0.9366931 -0.5205785 -0.8210556 0.32043818 -0.18804778 -1.6268464 0.21429965 0.29261482 2.032153 -2.1963263 1.2657788 0.117925316 0.016478598 2.2714329 2.0387647 1.6725745 -0.42668468 0.00047811866 0.5277157 2.1729906 0.5932765 0.9000509 -0.43661883 -1.3879914 -1.1750172 1.4098042 2.1714993 0.27815932 -0.21480133 0.26454931 -0.7171569 -0.03213185 1.7483802 -0.29203576 1.0586275 1.2220876 -0.36726624 2.7567158 0.46134877 -1.9514806 1.1674963 1.7397126 1.8581601 1.3331282 -1.276869 -0.12286246 0.84985447 -2.8899107 0.20662129 -0.36221382 -0.21632832 -0.47134483 0.400905 1.2662281 1.8754601 -0.23094712 0.004559532 -0.037275307 0.68228835 -0.44014746 0.6416532 -1.4488416 -0.07773629 0.5630775 -2.3765223 -1.0549544 0.49057797 -1.1695387 -1.6804309 1.278483 -0.83067405 -2.0440063 -0.4899311 0.97904533 0.13650578 1.7641859 1.3690847 -0.240917 1.1326504 0.3823737 -1.2031133 -0.08493939 -0.7061683 -0.32046056 -0.65410656 -1.544829 -0.23859851 -0.16061953 -1.0567204 0.051169477 -0.13129078 1.364546 -0.6114191 -1.5395113 0.59149855 0.78005046 1.5311769 1.995643 -1.4790226 -0.24607043 0.38496834 0.6048138 -0.7522222 -0.7785056 -1.2479278 -0.7419441 0.6711061 2.3832836 -1.7933092 -0.22493923 0.9483289 0.40838587 0.68477136 1.6710244 -2.1037889 1.6591582 -1.4612746 1.5584263 -0.2235838 0.2633788 0.13804756 1.3404671 0.35268098	Nitrosoperoxycarbonic acid is a carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals. It is a carbon oxoacid, a nitroso compound and an organic peroxide. It is a conjugate acid of a nitrosoperoxycarbonate(1-).
6360	-0.42782742 -0.084952936 -1.080664 -0.8284075 -2.0559673 0.06626858 0.6635801 -0.4693887 -0.583223 -0.20091356 0.6344421 -1.907472 0.1946798 0.92071205 0.05985012 -0.42188874 -0.57937163 -1.3600117 -1.569974 0.79240227 -1.9141674 -0.4588936 -0.60480434 -0.78494793 -1.5389701 -0.7034901 -0.41565862 1.9773841 0.03877628 -1.317084 0.75982606 -0.6331101 -1.0921266 1.5918705 2.4984782 0.8203786 -0.33580396 -0.35977387 -0.43506777 0.013963819 0.40231824 0.13490835 -0.6322684 -1.1894051 -1.0511706 -0.49107713 1.3094466 -0.09131904 1.0147167 1.1617393 1.3563745 -0.14433746 -0.10151818 0.6576479 0.25731847 0.25630966 1.0819893 -0.5736094 -0.22969884 -1.0438099 -0.26757437 -1.5044959 1.013704 2.5263817 -0.73439723 0.38078788 1.1188123 1.1893177 -0.51770973 -0.5658955 -0.756401 1.6423706 -2.1819868 -1.1316658 -0.42001462 -0.57949686 -1.2762588 1.300786 0.5868919 1.5738065 -0.088159464 1.0266398 -0.463589 1.4296527 0.2837256 -1.1513194 0.10249999 -0.91112095 2.4674366 -1.0968179 -1.1821024 -0.6183382 -0.006839998 0.028265256 -0.31688285 1.8598181 0.15897755 1.1178467 -0.69999593 0.19354783 0.24501644 -0.976825 0.16845915 0.35696164 -0.053181507 -0.37191975 -0.70675325 0.039982073 -0.956406 0.59431154 -0.3135985 -1.2770741 -1.5992268 -0.31893218 -0.6072783 -0.08804223 0.29659197 0.7707217 -0.041754417 1.0507683 -0.22900496 0.6098189 0.2469474 1.0026737 -0.25855118 -1.2676451 1.5164182 1.2472045 0.2356166 0.08714189 2.0094836 -0.8773374 -2.1077542 -0.05805033 -0.52115256 0.076887995 -0.46098462 0.7133112 1.7764591 0.23394707 -1.0059379 0.22664118 -1.4214101 -0.16518426 0.50493157 -2.1778035 -0.99535435 0.3820759 -0.48833957 -0.1283856 -0.80634004 -1.3310255 -2.2096627 1.4276799 0.40165398 -1.2947953 -0.83246756 0.75190413 0.23315191 -1.1558961 0.24695973 -0.010213156 0.23962371 -1.1374466 -0.7716124 0.15795127 0.98693234 0.869153 -0.45291924 0.20448333 -0.4405652 1.6074227 -0.50214577 0.81596833 -0.5927819 -1.1415356 0.07238246 1.1080865 -1.3140695 -1.6966044 0.4177465 0.42724675 0.09334065 0.7418811 0.27691466 0.39425308 -0.94068944 1.6248411 -0.18926528 1.3555585 0.44508103 1.3295693 0.18458211 -1.269614 1.28504 -1.30368 0.35867727 0.5775906 0.8459561 0.6179087 0.37911987 0.78584605 0.386643 1.082466 -0.85662377 -0.013882792 0.4035968 -0.59970236 0.11647793 -0.30555582 0.3019198 -1.0464468 -0.6670417 0.14765714 -0.43426093 0.7722674 0.1333487 0.8902354 0.13298294 0.78540796 -0.23889352 -0.53812766 -0.2545491 -0.14947139 -1.3692511 0.66397816 -0.27213115 0.37365404 -0.7680758 0.80903655 1.3396691 1.5314124 -0.4530728 -0.9578327 1.4719683 -0.33772916 -0.2647797 -0.050640427 0.21187636 -0.5450144 -0.8253989 1.0339422 1.0068423 0.47948265 -0.0954381 0.29289067 -0.11016444 -0.29120123 -0.72724265 -0.72844875 0.5070152 -0.12211272 0.80635804 0.3132606 0.20960504 -0.10419169 0.07240912 0.39330745 -0.25739825 0.60830325 -0.16010988 0.687415 -1.4153609 0.9050093 -0.015427187 1.1034424 0.44824815 -0.04704609 0.31031466 -0.34078503 -0.060258523 -1.2328202 -0.3706339 0.2520603 1.0540437 -0.99273914 1.1800485 1.1121761 0.4597626 -0.8909944 -1.3992665 0.68672496 -0.93337137 1.6535563 1.4837652 -0.021751923 -1.175884 0.32912433 0.4440679 0.4003303 0.94948477 0.49067494 1.3805645 -2.197642 -0.4668037 -1.8527017 -1.1442946 -0.0070443004 -0.6362847 -0.009385824	Isobutane is an alkane that is propane substituted by a methyl group at position 2. It has a role as a food propellant and a refrigerant. It is an alkane and a gas molecular entity.
9795063	-1.6423564 5.903176 -0.9347244 0.46815202 3.73746 -6.8208494 -3.2940352 3.6874468 -0.63579917 1.6411488 2.594501 -4.0565066 0.6737868 6.0532413 2.2381222 -0.48084846 2.4898832 1.8065426 -9.430158 5.7486176 -4.3147964 -3.2204974 -3.0029478 -4.517141 -2.0357642 0.24144825 -1.3033462 5.4071407 -2.5606608 -2.054137 -1.556487 0.13070598 3.1864257 1.5946712 2.7170115 2.7752016 1.0785766 3.8572958 -1.0421073 0.112857446 -1.4673111 0.9692128 -1.0441182 -2.8992474 -3.7508821 -1.3787894 4.7973104 -0.8225789 -0.4014465 2.0714517 4.1848636 -0.21188875 2.7226415 2.307374 0.5493506 -3.12841 -1.0708503 -4.152892 -4.5238533 -3.3406634 -2.4773908 -0.421579 2.6494167 3.537738 -1.0346563 2.1780963 -2.5449717 0.6241589 0.8568946 1.7305169 -0.22912064 3.3898237 -3.7266047 1.3029058 -0.7236586 0.10971284 -5.039043 4.5626965 3.8094609 6.1735363 0.9773997 -1.4190027 0.0771923 0.97824323 -2.6803908 -0.5294859 4.0512114 -0.8318199 5.718557 -1.710252 -1.8157412 -0.94694424 -0.0129517 -0.105719775 -0.74672693 0.560385 1.9718367 -1.0277078 -2.0782819 0.53768575 0.21175112 0.6087988 -5.2159734 -2.3386674 2.1951258 -0.96893674 3.4421592 -3.9515684 2.227549 3.306787 -2.3872206 -4.1610055 -3.1895149 -0.5722817 5.9615307 -3.9361181 3.509471 -0.2693781 1.95698 4.8467827 3.460057 0.38726828 -8.730463 0.37682152 4.309187 -5.6629333 5.367378 4.7731204 0.014036499 4.4337845 6.155029 0.14739671 -5.6514645 3.8932316 7.9588904 1.8369416 1.0613911 -3.8345017 4.975154 7.091334 -2.513858 0.22205584 0.09782347 4.2833276 8.53722 -5.7786794 -1.6867324 4.489806 -7.5606947 3.937056 7.316121 -0.04158613 -10.303674 -0.044531778 -2.5008922 2.5641506 6.787981 2.57706 4.022526 -5.531931 -2.2413626 1.5864385 -4.9104347 -3.7176323 4.26471 -4.462175 7.3321433 2.2725966 -2.1153874 -1.652101 0.048666947 1.87411 4.954579 -2.695762 1.9684776 -2.7367895 5.2090225 1.0891132 -2.4523797 -1.8226112 5.2501044 -1.3525051 -3.0373552 -2.7172263 6.49053 -0.45132858 -2.2264829 0.9292558 0.028474122 -0.11515623 6.955262 1.9662572 0.44388226 -2.2572203 -4.76477 2.1992786 2.1801734 -0.31238043 -2.1795647 -2.117185 -1.4939747 -7.6763177 4.790627 1.5468385 1.2786572 1.7321534 -0.41977024 0.1461781 4.745688 4.6358905 -1.5630226 5.219261 0.23583522 -0.8583588 3.1493573 0.85649496 -2.885516 3.2422628 1.2169086 -2.316938 -0.8091103 -4.746966 -2.7186143 0.65678066 -6.037462 -2.5264065 1.0976187 -2.083474 1.2594812 -2.8540611 0.32522097 5.3031516 -0.3921143 -0.21423775 -2.3951316 -0.0836632 2.2383351 -0.6071416 0.66511047 0.05320923 1.2166011 -2.9341726 -1.5707802 -0.39624783 3.0794506 -2.6418002 0.6300637 -0.033141565 0.0355272 2.5198622 1.8502047 2.8737636 1.3613957 -0.09219531 -3.5347106 0.08173686 1.7464896 -8.605675 1.0231053 -2.5239122 -0.49432355 -2.5818977 -3.5294936 0.9931338 -1.5456334 -1.2974267 1.8433504 -0.34732434 0.7143317 0.76122326 0.8661255 1.0456487 1.8352929 2.790653 8.29588 0.18555386 2.2763624 -1.3828235 -0.22548287 -1.3485756 -1.2423903 -7.846884 -6.250809 2.5038636 3.6237962 -5.938843 3.8774703 -0.49536228 3.7930303 -2.074999 2.1528792 -0.33315387 5.0876966 -2.625543 1.686477 -1.8850429 -0.8640558 1.4443841 2.475904 4.2105465	Norbaeocystin is a tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a fungal metabolite and a hallucinogen. It is an organic phosphate, a tryptamine alkaloid and a primary amino compound. It derives from a tryptamine. It is a conjugate acid of a norbaeocystin(1-).
72160	8.035632 8.599974 -4.9069557 -3.411382 0.04938062 -1.0872577 -7.784938 0.8940256 -7.1035457 5.35786 3.2576585 -2.7786298 1.1966754 8.70726 1.1488726 0.07531423 5.079696 1.9500985 -0.7605809 5.715558 -3.4955716 0.46776372 -5.0239544 -4.488703 -2.9734285 0.6932771 -1.4370252 10.28577 -1.6014887 -2.2625346 -0.25911242 2.305431 0.28251627 3.8967936 3.4255607 -0.059983 1.9547902 1.6304668 -2.6127331 -1.4850309 -5.2729015 2.684337 8.073278 1.4390464 -1.6759942 -2.8427057 8.662843 -8.658585 -3.17254 -3.1892715 5.1067667 -0.8414052 3.8589318 -0.50084275 -2.0620332 2.6819148 -0.65897256 -0.4023478 -3.801979 -1.1612236 3.0852509 -4.5673804 -0.9330766 7.818456 -0.54913515 3.5317357 -3.2170532 0.044064388 -0.8591768 0.40512753 -1.4697686 5.4110646 -2.748228 -2.7900696 0.09196587 -4.318867 -5.45167 7.7294564 7.784875 4.6980186 0.63064075 -2.9134636 0.67186946 4.265988 -0.19860983 -3.2616625 3.195449 -3.0769355 14.44639 -3.0209124 -2.6959884 -6.2340927 -3.919365 4.2962756 -3.9728012 4.07037 -1.3319366 -1.8544227 -3.5726042 1.042413 0.65235734 -10.078945 -6.690105 -1.7184997 2.7978158 2.643361 -5.0338254 -6.937633 -1.5250766 5.392567 -3.596638 -1.1967121 -2.3336043 -0.98836803 3.114118 -3.4902024 1.6559821 0.63241905 -0.072340816 6.4910483 2.2411401 -3.04859 -2.1031744 -0.5103866 8.922646 -9.513732 8.606553 2.31133 1.2472951 6.897767 4.6426144 -0.6771841 -9.893628 4.108905 6.387786 0.9715097 1.5826212 -1.7327957 -0.92381316 3.8228934 -4.6706996 2.6112452 1.4344299 2.7386537 3.1707165 -4.6331205 -2.7923121 5.6747985 -6.084342 3.3923054 2.6418092 -5.254978 -4.721202 1.1486099 0.06957483 -3.665657 1.1316671 1.3097835 2.108823 -7.2035794 -1.5774269 -0.3955406 -10.028015 -2.9884362 -4.4734716 -3.9466672 8.477412 3.7705421 0.15135685 -3.9952033 -2.7241437 -2.316156 6.6999087 2.3145218 1.0248061 -2.6229696 0.007287681 3.1682029 -5.8537345 2.494411 6.055977 4.0650954 -4.555478 -4.606085 5.0899086 0.3250412 -4.753888 2.2272735 -3.2477279 1.0955373 11.22368 1.3981282 4.6090336 -3.8419042 -5.3078585 -3.6180165 3.6839342 -0.29609263 -0.9339159 2.161469 5.284017 -8.381721 5.312644 4.9371896 4.396664 3.4553676 1.4114759 -1.3996235 3.797748 6.551996 -0.053191572 3.3256643 0.9533496 1.5984237 4.736913 3.1954732 -1.1962835 -3.1001217 -2.2464712 -1.0515488 6.7039275 -6.618265 -4.028778 -5.9214687 -4.0895057 -3.716857 4.2705173 -3.0524561 0.44843698 -0.8586972 2.358898 3.5251384 5.577428 -2.4461033 1.1782205 4.5614605 -3.4745398 1.5810729 2.021014 -2.212235 -1.5008984 -7.905732 -4.544573 1.4453937 -6.2930894 -0.22028708 5.067519 3.1958516 -3.3124685 0.9469762 1.5088513 7.6399016 4.8273473 -2.2151804 -3.887621 3.7205977 6.287873 -2.6745877 1.3436862 -6.5548162 -4.8355865 0.73282564 -5.988525 1.1222398 -6.0693274 -3.880263 -2.805468 0.55168855 3.4316518 6.792791 -1.032636 -0.48506585 3.3388643 8.069796 7.2748637 -9.375345 -0.92023873 1.2257472 -5.664424 -5.015256 -9.254655 -5.797749 -5.706525 3.486218 -0.34244013 -4.6566143 2.2306876 -3.1194284 1.4882877 -0.51358676 1.8893714 0.8825441 5.3201475 0.5831196 1.4247835 -8.930567 0.62474006 1.9061282 -0.91373515 3.871605	Tiquizium is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.
9986191	-3.8426094 8.7562065 2.1800628 -2.8030028 1.8561635 -25.134901 -3.5068808 3.1567876 9.820422 3.6091824 6.179344 -13.095542 -8.599871 18.321222 11.536054 -2.8499873 9.702936 -6.8419375 -31.471428 14.328506 -8.559894 -17.53178 -8.666325 -10.257286 -5.0314693 1.0858468 0.19741851 11.37832 -1.3814982 -6.004431 0.90950835 -1.5584309 7.2710247 9.652351 15.098227 3.3413546 -3.3381305 9.698268 3.257942 -2.3687537 -10.572229 3.9920173 -2.5244524 -5.712261 0.42881206 -1.050013 7.327975 2.0909402 1.5430505 24.203537 11.133314 -1.8551522 9.735251 4.6550684 9.563573 2.474196 -9.439276 2.2843971 -6.0082583 -2.5405161 -0.6052538 -8.172777 -1.6457896 4.5480475 -5.084046 -1.0205421 3.151504 5.250334 -3.5459409 -1.8799614 3.9665437 2.6413784 -6.791847 5.289614 -2.0392249 -10.135859 -19.115633 20.577986 6.545694 8.567923 -4.6029773 -10.654053 -3.5605206 1.398126 4.6453595 -1.694009 7.7129955 -0.16772202 15.248417 -7.6960382 -1.5527207 -8.7642 -1.610678 1.0907719 1.3935757 -4.4279084 7.888393 3.274973 -5.8219833 -1.9428976 6.4495 -7.794831 -18.172981 -2.2925723 13.782524 5.941507 -0.16101396 -2.0188036 4.548311 0.9212297 -10.435963 3.7261112 1.8324556 -2.7151587 19.803774 -12.684526 -2.530045 1.4238987 11.618022 14.28949 12.20516 3.285644 -15.757788 -6.0578566 12.588846 -21.929827 16.024895 11.971209 -15.173733 7.6063824 2.4708984 4.527605 -16.090183 12.253268 27.885733 9.915641 3.0472214 -7.446517 14.333124 18.298164 -10.153411 -1.9680512 1.8204923 9.181465 29.008272 -11.138554 -7.4735646 13.066083 -16.164198 2.381466 17.435465 -0.6105928 -21.344885 5.0824614 -5.5813084 8.324185 20.236479 8.743616 14.949894 -12.000057 -15.884525 1.2783735 -8.119559 -4.5023866 14.668086 -4.4932513 34.311184 9.634301 -8.906076 -4.788969 6.4176297 10.975416 13.490561 -5.5571055 -0.7370445 0.123515755 13.8365 8.68807 -6.348057 2.8617723 -4.503298 -0.17649218 -17.010933 -3.4523249 4.6975327 -5.181925 -2.3001235 -3.942253 1.3499022 0.04957083 11.530224 2.7484164 1.8736415 6.6183834 -7.2300944 5.2923813 5.0150547 -0.88076675 -1.3307674 -1.1545763 2.8468442 -10.205897 6.712848 13.090691 3.8368032 -1.6439416 -4.4959455 -1.7984821 4.37573 8.749883 -0.49255326 4.3116317 -6.596052 -3.0204163 -0.19204053 8.072702 -2.8362563 4.923396 2.052081 -10.339346 -1.1109186 -10.670487 -5.5826273 4.5782766 -8.646232 -9.756925 0.51648164 -1.2804235 6.6485887 -2.317095 4.224512 11.152391 6.022851 -0.17408192 -7.3395624 -0.61511254 7.2668443 0.90435565 -11.146945 -7.560622 -2.5933077 -8.356703 -5.9045463 -1.0997831 9.455218 0.293199 4.6942363 -6.4655013 -4.988033 0.3973553 3.3985014 8.9610195 -2.474101 4.6844044 2.2721486 6.401244 3.111343 -18.268562 -4.3344464 -4.093915 -7.1619487 -10.049758 -2.6441422 4.929694 -6.601309 -4.387411 5.2899833 3.8440535 7.952086 4.4048204 5.4591837 -1.6672385 -0.63871086 11.758408 22.665222 11.045807 4.0514703 -0.7298581 7.681507 3.410494 -7.0721855 -10.674096 -3.9807944 6.28255 12.986523 -12.225972 -1.407614 -3.7353768 17.67775 5.5218124 3.2580798 -3.253781 21.259455 -2.6997929 6.2296867 -15.52616 1.4173057 -5.7952585 8.715752 6.6217475	Kaempferol 3-O-beta-D-glucosylgalactoside is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a kaempferol.
91852777	-0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.036323 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.0712247 -2.960472 7.086114 0.22778574 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170115 3.8652372 -1.1532451 -6.938502 0.27618185 3.2820728 -5.7455096 3.303668 1.6769507 -5.155011 -11.56183 9.177495 0.1484696 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.822062 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396099 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092952 6.27787 -10.238258 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518003 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224599 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.1706305 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709093 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.018240191 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676856 0.59149367 7.776645 0.33174098 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060442 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080625 0.9979303 0.5940475 -0.19151598 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.801191 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456	Beta-D-Xylp-(1->3)-alpha-D-Manp is a disaccharride consisting of beta-D-xylopyranose and alpha-D-mannopyranose joined in sequence by a (1->3) glycosidic bond. It is a glycoside and a glycosylmannose.
70680281	5.556846 20.669245 3.5271196 -8.661453 6.8451896 -25.947235 -2.5987856 16.648338 4.5538034 13.230422 14.998589 -17.729137 -1.4720354 8.494681 4.783716 -9.103962 6.306547 -0.36792168 -35.213814 13.967659 -21.815926 -18.449419 -19.672169 -19.958553 -16.96238 8.936119 4.4073257 20.767473 -8.924547 -15.148256 0.7191758 -1.5084702 2.9396307 18.003094 21.496738 9.444677 1.7614774 22.324581 -1.4849285 5.2864532 -12.680654 -1.8585837 -5.5199027 -8.963147 -23.397768 -1.061818 6.7068844 1.5379431 -1.7902825 12.80091 21.875544 0.34460574 13.54662 12.949051 19.4411 -7.34551 3.7019475 -1.4251128 -8.096387 -14.682806 3.1670632 -16.404554 12.745126 21.217155 -3.9493194 -0.6689755 6.231141 2.4144197 5.8199 3.1189632 0.06589242 8.603943 -23.186659 10.604774 -1.6515796 2.2902253 -18.483646 11.378353 6.155612 7.8161798 -10.511699 -9.075196 -1.3482659 11.448076 2.9025931 -3.408435 13.667583 7.270189 20.740347 -12.417614 -4.690008 0.11759552 8.950662 3.2578719 -5.884775 -0.056519985 14.196513 -1.8347744 6.803987 6.087529 11.627386 10.249674 -13.200241 -1.890481 -3.3581748 -0.8102301 1.199131 0.9165173 8.132781 24.645515 -19.176336 -3.105085 -14.929102 -2.9103436 13.416339 -3.6124086 -2.5686352 3.4473603 14.274908 17.173794 20.064789 1.1611204 -27.44593 0.38650846 11.214437 -25.917646 30.80258 18.556797 -3.6171865 21.532127 18.04433 -1.9063121 -19.444344 20.324476 28.068916 -1.1268117 8.85568 2.1498213 31.919207 15.658342 -4.624971 -5.1760006 4.295315 18.487215 30.38178 -28.248774 -9.107197 28.982027 -26.895742 4.3156753 16.83261 -0.74495864 -26.550707 6.2668715 -9.209289 5.9273787 21.064384 24.05691 28.20599 -12.370693 -16.68243 1.7679993 -24.115952 -12.764582 10.062382 -10.5021305 32.03386 14.706683 -16.72087 -0.6253411 7.2076654 14.928736 11.485519 -5.884104 0.13589156 -8.059055 28.218676 11.645427 -7.960474 -9.728442 2.7873368 -2.3771644 -7.764941 -0.8516953 18.285847 3.846716 -2.6997037 -3.2255316 4.328714 2.7398674 16.809402 15.851862 2.1532285 -6.2410426 -5.040207 7.345154 2.8349888 -0.35698292 -0.6394047 -1.3792878 -10.1088085 -10.357388 13.568439 17.790735 3.04386 0.27936912 3.2809534 -3.485366 12.07793 13.1053705 3.7089548 3.5407357 0.7639826 0.33495888 0.7576504 12.00918 -8.468524 8.680311 15.365368 -2.4500206 -5.0648165 -7.6536803 -9.852729 9.4021635 -22.803053 -9.372499 -7.3544297 2.737174 -1.5492135 1.4717606 -0.08987391 13.341808 -10.052624 -7.005918 0.24590866 1.8283635 21.113565 -3.4832342 -4.434457 -4.6399207 4.356965 0.078759134 0.047245204 -5.8469634 13.329681 -0.95581216 1.8458841 -10.012758 -5.4848285 0.39950505 16.290089 7.4223266 4.574356 2.0344632 -2.5315106 7.092135 6.064666 -22.410429 -7.737084 -3.1625001 -2.8035636 -10.986492 -5.0419726 -2.9425404 8.407406 -3.2126234 9.051636 0.4665109 10.978046 -7.692672 -1.8807949 3.5765214 12.63611 -1.442747 22.775589 9.188854 -4.0873847 -13.654239 1.9206856 0.064401984 -1.4392761 -6.29573 -9.092968 0.27639472 15.626339 -8.835114 -0.53087604 -6.1209598 11.592712 -3.3525975 17.383286 -3.1767888 17.12909 -6.9397 2.4830425 -20.920422 -0.7543277 7.9954896 7.8186603 9.180014	Isotridecanoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-CoA(4-).
617712	-1.6299368 7.0064635 -3.5606835 -3.583159 -0.7691622 -7.8553934 -8.088195 3.1823473 -4.254463 4.2794547 4.2426 -4.6930466 1.1978172 4.7506557 3.9021766 -3.5000112 3.1277921 -0.35843587 -8.125445 4.2333393 -3.2082398 -2.3238525 -3.3651907 -6.058501 -0.22928318 -1.9193647 -0.030270576 7.2287245 -1.4601784 -6.423537 -2.4310977 -2.6692762 2.1790137 2.7242565 -0.37200436 4.3087015 3.5548952 2.6623826 1.0773033 1.5724258 -3.554465 5.41185 4.9253087 -3.6648624 -3.4197247 -3.7418299 6.525147 -4.233947 -2.830986 1.9806739 9.526214 -2.090235 3.3073595 2.9865627 -1.2296156 -1.3954983 -3.7308102 -6.3012857 -5.7228436 -0.7021767 1.8221375 -0.21959352 -1.3966601 3.7229633 -3.02005 4.281123 -1.0069872 1.2875075 -1.2113461 3.5941799 0.19237918 4.670346 -3.923986 0.8052808 -0.94894814 -2.7899868 -5.3320036 5.1636577 5.2619405 7.4780397 1.41786 -3.9609613 2.041644 2.3166883 -2.0211527 -3.2890368 2.5808673 -4.1771894 7.4271846 -2.0249336 -1.9208763 -5.5349174 0.94310105 3.1119013 -1.3945706 1.3406495 0.37032485 -1.0514375 -7.141259 -2.3620212 -2.6317027 -4.2454405 -5.4551306 -1.805124 4.2736163 1.0291433 0.7059541 -7.180297 0.967693 2.323162 -0.22861685 -4.0825152 -6.130084 -2.6841316 7.061416 -3.8978038 4.739519 2.1994784 1.1318059 5.4260554 -0.15727672 -1.4212322 -3.7363532 -0.98648715 7.4763293 -7.8797216 5.91405 4.76884 1.9614127 1.8879877 6.4071836 1.4113646 -9.052164 4.0671234 6.8548923 3.872914 -2.4064507 -4.180858 2.8895793 6.9349957 -1.4822109 -0.26106012 -0.82890564 4.394263 11.132689 -7.7246456 -1.1352539 2.7320836 -5.924268 1.84118 9.233831 -5.8926105 -13.150293 2.0262895 -0.59296566 -1.1945479 3.8624406 0.62537295 2.3153048 -8.6605015 -3.802878 -0.75819176 -4.478107 -3.1746461 4.109539 -3.733264 11.797645 5.074284 -7.777252 -3.6174674 -0.8727371 -1.8264158 7.884031 1.3568163 3.6545432 -5.1100607 4.692346 2.5432954 -5.678189 -0.27443197 7.8483005 0.46895486 -7.332696 -2.3835523 3.182593 -0.20015039 -10.357634 4.1813354 -3.0798128 -0.5793607 8.136348 -2.6080263 0.7359547 -2.8753068 -5.310271 -2.999707 5.9484816 -0.57570565 -0.04918223 0.7752128 0.25239518 -10.298584 0.3918991 5.376297 0.8256506 0.92817146 3.6316688 -3.103375 7.6109867 5.3735366 -0.6028335 7.390881 1.7369804 0.6229399 5.3131323 1.9633665 -3.768143 2.257515 -0.020075507 -3.249925 4.00317 -7.907098 -6.38739 -2.9886897 -8.2313795 1.175833 6.481737 -1.4748938 1.0371628 -2.9067464 3.758971 10.013355 2.2192457 -2.9508743 -1.7277008 0.5077223 -4.2801037 -0.6979287 0.2718803 -2.2492945 -0.27848473 -4.474599 -5.139953 1.186985 -3.548688 -5.373816 4.0685115 0.29600465 -5.8259006 1.1600747 3.264125 6.939785 3.7899222 -2.2322323 -3.2978106 1.9285501 3.5864463 -4.204279 0.61171854 -6.3498883 -2.7129803 -4.2105255 -7.0772185 2.116153 -7.6776175 -1.1996393 -3.6242788 2.309432 0.34499347 3.7294521 1.8979795 -2.394117 3.2117038 9.90465 8.696617 -5.916128 3.0217643 5.955622 -1.0767678 -0.72000945 -9.152359 -5.799635 -4.674154 6.287451 2.9897532 -4.20173 4.184519 -0.48930177 3.9764638 -1.3999817 2.651608 1.5961716 7.298729 -2.0176592 2.675652 -6.818554 3.1135273 -0.17826349 -0.09199386 6.0191703	3,5-diacetyl-1,4-diphenyl-1,4-dihydropyridine is a 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4. It is a diketone and a dihydropyridine.
6005	0.7255656 4.709394 -3.1999793 -2.1290295 -0.27479136 -6.139344 -5.851388 1.3536625 -1.3708527 1.248393 5.0075774 -5.3612247 0.029888533 10.011284 3.9129672 0.3894446 6.2397766 2.0334208 -6.3333964 4.845275 -3.8435748 -1.7278073 -1.7468272 -5.375828 1.5269079 -0.22039673 -0.81923765 9.774623 -2.0703645 -1.2643765 0.42162174 -0.6876767 3.5070097 3.3874917 1.544578 1.3637809 2.0866756 0.9241926 -0.9600366 -2.546484 -1.866682 0.9581273 2.2038698 -4.8108654 0.9685117 -3.2859657 6.9567804 -4.891876 1.4967432 3.343499 3.8665817 -1.2395382 2.518266 1.7712578 -3.4054952 2.253171 -4.8651023 -2.676975 -4.0234513 -1.5394661 -1.4197121 -0.9880822 -2.7864547 2.4880216 -0.44208556 -0.6408148 -1.1254002 2.218762 -2.730796 3.822726 1.083228 1.0968226 0.2472411 -1.5172714 0.6456681 -4.028643 -5.1548195 8.824203 8.226392 7.2955217 0.6153712 -3.3699641 -1.2256311 2.195506 0.16906108 -2.9901314 0.67797935 -5.2001634 9.768136 -4.887071 -0.036199193 -5.289522 -2.5477352 0.10137069 -0.17763309 4.08904 -2.4280756 0.9837651 -5.2026577 0.04614968 -0.22302262 -7.967649 -6.9395847 -1.0627258 5.8474617 1.9407458 -1.6692549 -4.0362034 -0.6864868 0.48063657 -2.3867385 -2.8097987 -0.8083731 -1.5953999 9.017864 -5.3538814 1.7643471 0.40120268 3.5004737 5.679039 1.7290334 0.91388017 -3.7273862 0.39261818 8.738225 -6.2192516 5.556731 4.8628273 -2.5539258 3.4330945 3.1150866 1.6596757 -8.713173 1.2047583 8.452158 4.517702 -0.1674047 -1.709434 1.7312657 6.423221 -3.2910862 -1.1841615 0.31344557 4.1619096 5.7971025 -3.2975333 -3.504372 1.8739235 -5.8114843 2.4487224 6.3887324 -4.659389 -11.340706 2.1287644 -2.930581 -0.6126185 4.090215 0.58521616 -0.41083652 -6.2705636 -2.9511945 0.36285245 -4.616615 -2.8257565 2.3865583 -4.795078 9.603756 3.9960551 -1.7833793 -4.7235003 -2.398927 0.62991136 5.2477045 -1.1586055 0.6334855 -1.4364111 0.37360364 1.975015 -4.5429215 3.873488 5.69584 -0.7096994 -6.0588894 -2.6859353 4.3223386 -3.0695105 -4.0903687 2.786481 -2.0918808 2.7584827 4.965407 -1.0146326 1.2820385 -0.9758183 -6.5826283 -0.53297913 3.3826184 -1.8913888 -0.27377126 1.0352515 6.054329 -8.063022 3.075135 1.5108601 2.566221 2.0688286 0.78791654 -2.1543648 3.4396198 2.1700406 -0.509624 5.2826376 0.22259161 0.9492767 3.5876553 1.8747565 0.84601164 1.0192904 -2.7726455 -2.412472 5.0701923 -8.453138 -3.723807 -2.862528 -4.919095 -2.4704988 3.8494132 -3.7590137 0.70848435 -2.8882806 3.938305 5.170527 3.1505508 -0.9271683 -1.7191617 0.86591905 -2.2214038 1.0265274 -0.061415523 -2.629002 -1.3968198 -8.073208 -5.931464 0.3134456 -0.82403225 -2.2966738 2.6212025 0.96938056 -2.0541778 0.29597533 1.7924861 6.8904796 4.2709317 -0.03177521 -2.9761121 -0.37281328 4.0543165 -5.808899 1.0046841 -4.9644375 -2.1973958 -2.8525677 -5.46722 2.1056452 -8.147081 -1.5851159 -0.84910053 1.1786807 2.535571 5.026394 2.4178004 -2.5429194 -0.7960477 10.2647915 8.363742 -4.384516 2.7703042 3.090381 -2.3450375 -3.1281307 -10.610191 -5.673814 -6.2810464 5.3222804 3.4599512 -6.095654 1.8086201 -0.3366921 5.8726106 0.90672386 0.06303471 -0.4152807 8.065328 -1.6930213 0.65946233 -6.2229567 2.6599777 -1.9624135 2.14033 4.8280764	Apomorphine is an aporphine alkaloid. It has a role as an alpha-adrenergic drug, a serotonergic drug, an antidyskinesia agent, a dopamine agonist, an antiparkinson drug and an emetic. It derives from a hydride of an aporphine.
440658	-1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845439 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.31240767 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381719 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.2831291 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911947 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015268 -0.5849832 -1.3800513 -0.14386643 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.493072 3.6431854 0.37788266 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825074 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548106 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338956 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280868 2.1327953 8.703411 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028403 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395059 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972541 1.16759 0.96072 -0.87185854 4.4540524 9.887479 4.4425874 -0.96285516 -2.5998867 0.07292616 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698628 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620059 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.264062 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637779 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690957 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743	Melibiose is a glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an elastin-laminin receptor agonist.
20849147	7.3626933 9.213453 -3.938988 -7.812495 -10.003791 -4.519526 -2.0172317 10.860778 1.7375932 -2.3156533 0.017147033 -11.908955 6.6778145 26.67472 -1.128255 -9.618189 14.055585 2.5189333 -11.592298 4.2732553 -13.092641 -11.297596 -5.858622 -18.482616 -4.2228103 5.566835 6.5668254 19.150703 -9.521833 -7.4747553 -11.586918 -4.2391033 10.177091 12.99204 6.2776995 14.344899 3.831066 13.249858 -5.0119157 10.017364 -0.91439605 -9.786661 6.947804 -15.301457 -7.7780905 4.7382917 8.762793 -5.7074594 3.344382 1.730032 8.217953 -3.3136444 7.580756 17.397993 3.4477994 -0.0083069205 3.34072 -14.003147 -5.572218 3.9003408 1.0204233 -4.809921 -4.649428 10.496309 -0.7790289 -0.05085972 -3.5643015 10.448084 5.3148074 -6.1929526 11.405198 2.5390127 -12.685339 -11.468975 -4.8123016 -7.620984 -7.4470253 10.481416 15.7392 11.943985 0.54489076 -18.075504 5.259102 4.792816 -0.5280392 -1.8960624 1.262878 8.35631 4.2218704 -8.878185 -9.327557 7.5800166 5.975044 -1.8120964 -6.630654 11.5420685 -0.45397887 -0.11530412 -4.0747285 1.8299402 3.8863196 -17.832136 -17.515915 -9.366232 -5.1470146 2.601597 3.6895025 -8.618563 3.827605 3.577622 -5.1129346 0.93042165 -13.699392 -6.136181 6.916038 -9.263615 11.128371 -7.3112597 5.5996876 16.709925 14.470573 0.26090822 -15.0291195 -11.268088 7.3152757 -19.069637 14.848794 1.4925911 -0.6145584 12.234384 15.542753 -7.069325 -19.942259 -1.1224177 24.292427 4.6200624 2.7093186 1.9311644 26.088673 16.697826 -9.875761 -5.4905615 -3.4588246 16.44905 11.172193 -14.567405 -2.41757 8.351839 -8.421605 6.445402 3.8514318 1.2105097 -34.756794 -4.796179 -5.6250734 -2.8317282 16.00424 10.035351 8.183174 -11.120846 -15.697944 10.509769 -9.4858675 -16.11473 3.4554968 -11.694205 6.3687162 11.080709 -1.2000911 5.6995277 -4.8856974 1.1163863 9.600486 -0.36280555 2.2056546 -3.096476 11.373977 10.999772 1.0353642 0.35309833 16.846294 -3.500963 -8.737708 -3.8008306 10.955414 -9.893511 -13.521515 10.189479 7.524636 7.784469 21.451754 17.654509 -1.0685874 -5.3715696 -12.965362 4.7836723 2.2681153 -3.625769 0.6722081 -7.03945 -9.7226715 -9.170044 10.183442 8.220922 -5.8795905 2.566543 3.4963827 -3.7447805 10.623386 6.8189135 -1.468407 11.857575 4.8705997 -3.0738611 12.906201 -6.9363136 -1.8269703 -5.4428816 2.315794 1.6344182 0.023811586 -8.041895 -13.676335 6.412027 -22.479193 -9.261156 12.191599 -9.025718 -0.9053385 -13.52432 4.3197713 7.220687 0.78781134 -11.786403 6.37031 -0.27342227 13.871691 -2.2461767 7.5811033 3.1176596 12.889421 -10.826108 -12.822473 -3.573463 1.6611965 -7.241404 9.26924 8.856842 -1.3894324 1.7427186 15.25016 7.451744 -1.4042947 2.8219492 -5.845624 0.25723267 18.299887 -12.278671 0.7450398 -15.433524 6.429476 -12.2189245 -6.8799667 6.796475 -16.259888 11.516355 0.69731385 -5.051234 6.249609 0.9866442 -4.069075 6.3088646 17.091017 19.036905 6.9784718 -6.526591 5.8255215 5.465951 -8.87345 -11.734487 -18.51383 -6.5312114 -12.608789 -2.9613097 9.557851 -9.300349 2.2151349 -1.2587273 15.808311 -8.533612 13.237114 4.173765 16.713358 -6.3391504 -2.0775766 -9.588801 1.6771909 0.97376645 9.302967 4.6400647	Coproporphyrinogen I(4-) is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is a conjugate base of a coproporphyrinogen I.
10001648	-2.1037672 5.307111 -4.1418266 -1.6265562 -4.6407657 -6.7789974 -6.150838 -0.0057319403 0.8870496 3.3607962 6.258791 -7.834843 -0.49842513 12.9321995 2.777217 -0.5790416 8.508768 0.09396635 -12.0174465 5.19549 -2.6826243 -3.617493 -5.5120497 -5.820546 -3.7585597 -2.5730855 1.0523362 12.784023 -2.6447763 -4.07337 -0.3607147 -1.4596212 3.6574397 6.398586 6.551551 2.0471954 0.044272803 2.9539077 -1.084242 -2.642951 -0.41313705 3.8256664 3.268656 -4.7364635 -0.9395094 -3.4134405 5.3985257 -3.0088272 1.0989162 3.1291149 7.577648 -4.045471 3.5965612 3.291058 -1.4262019 1.6770086 -4.729 -2.546274 -5.4336147 -3.7519429 1.6758595 -0.70797276 -3.8428874 8.169916 -3.9760232 -0.009786725 0.91603434 3.4112005 0.8268494 1.6548307 -0.6348964 2.8630514 -3.692523 -0.7387762 0.48646343 -3.6727154 -6.357017 12.1944895 8.092733 7.9013896 -2.0648766 -5.758696 -0.008889928 6.484526 0.4480635 -4.3737016 2.820499 -3.9477243 11.905256 -7.0986657 -1.9080786 -3.6072462 0.23056547 2.0654037 -3.0714643 5.2218585 0.8379318 0.07363604 -4.1048417 -0.6839025 -0.02795572 -7.575946 -10.635134 -0.6476697 8.06197 2.6382859 0.51970303 -6.8799906 -2.910708 6.4333954 -3.2926176 -2.3038654 -3.1636982 -3.0372646 11.583941 -6.7927737 1.4283857 1.4102038 5.8010683 8.240633 0.89636326 -0.10465752 -5.9860344 0.062819764 8.29806 -10.393639 10.711349 5.818438 -2.0738468 6.625451 4.7798142 0.45225567 -13.201262 5.8194857 13.889348 2.8478801 3.1087425 0.21233732 6.9085402 10.975801 -3.2485406 -2.1609678 -0.7302918 5.668387 9.92819 -5.199077 -5.1694517 6.5068374 -5.8895006 1.1886563 4.1168447 -0.66188014 -15.982669 2.5628674 0.066164054 -0.8359995 7.466367 3.2570639 5.0642056 -9.074519 -7.1459985 1.4053305 -8.49679 -5.001659 0.5807324 -7.899592 14.713925 6.953657 -7.028432 -4.3030534 -2.0580685 2.636326 7.9220567 -2.128895 0.2647403 -3.548599 2.9785254 6.157701 -3.341934 4.1262383 2.2708437 0.3252022 -7.589965 -2.5495994 5.952271 -4.8933764 -5.760871 4.338516 -0.15346137 0.2428299 9.016401 1.5516613 3.591028 -2.9573085 -3.018929 2.4177575 6.6112275 -2.902257 0.14114945 2.925002 5.457811 -6.4090543 2.6656656 4.5356903 3.4112139 4.159402 2.9293718 -4.3965435 4.7504344 4.6288524 0.8663447 4.4286003 0.7036066 -0.52536005 6.9425263 2.5705297 1.353123 1.3040195 -3.598454 -0.17427388 5.0761166 -10.5761795 -4.472919 -3.0490673 -7.5674796 -3.0952227 2.7701225 -4.6262355 -0.17653744 -1.3083065 1.2796795 4.4066772 2.9028192 -0.9531384 -1.7804095 0.6056279 -0.60808176 0.10477301 -1.4361529 -4.621858 -0.31179523 -7.3595834 -6.327366 -0.29036117 -2.9150927 -2.5698721 2.8685684 1.6842151 -4.5282974 -0.04351885 6.122472 4.569101 3.0152922 2.10829 -3.7959387 3.0604765 3.1698613 -7.569204 0.7747669 -4.107266 -4.4474936 -4.502277 -8.296268 3.0355742 -9.400678 0.23660499 -1.1601142 1.3189187 3.1115847 3.375162 2.1883783 -4.9426627 -2.100259 10.490226 10.504442 -3.207078 1.9861317 2.8019445 -1.7839224 -5.3980665 -13.3101635 -4.7337155 -8.158032 5.1889286 3.774713 -7.1012254 -2.2667608 0.13654004 8.582962 2.120213 1.6467662 -1.4204515 14.426864 -2.5567703 0.6637276 -8.652457 2.071206 -1.1032292 2.0546193 6.4847116	12,13-dihydroxyfumitremorgin C is an indole alkaloid that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. It is an indole alkaloid, an organic heteropentacyclic compound, an aromatic ether and a diol. It derives from a fumitremorgin C.
14367026	-0.99695444 6.1290307 0.7821603 -0.6139055 0.15349512 -10.056986 -0.80271816 3.103556 6.0543604 1.5974764 2.1917968 -6.9481936 -1.6555442 8.832095 1.3263324 -2.4738657 4.546896 -1.4866738 -14.785712 7.519305 -3.8539662 -6.490913 -5.910951 -4.9801426 -4.0902996 -0.45903915 0.2732545 4.434286 -1.2830943 -5.122695 0.7730758 -1.291869 3.0478683 5.251192 7.9134717 2.2148023 -0.6729226 5.7436123 0.7350766 0.24022493 -3.2676208 1.7366168 -0.3417213 -1.7826086 -4.1417933 -0.37253302 1.1080402 2.958702 -0.45406497 6.466029 6.101053 -2.4200492 4.330497 3.5954113 4.850897 -2.3358781 -1.266227 -1.94372 -3.810701 -1.631196 -0.45442253 -2.6342394 1.6798592 3.6438313 -3.861409 0.672107 -0.093352206 3.9880471 0.47114104 -1.6402218 0.686309 2.8164253 -5.1838126 1.2176657 -0.95598865 -2.2689252 -7.8180885 6.469254 2.890901 4.527854 -2.6693249 -6.0583534 -0.3323791 3.9081135 1.0866616 -0.71153194 5.552336 2.7217345 4.82026 -4.2281394 -1.3436412 0.7226955 1.4711466 1.9115608 -1.2372574 -0.37308332 3.892962 0.7355068 -0.7058155 -1.9505408 1.3533244 -1.0864662 -9.060288 -0.969599 4.85396 0.86162734 3.201012 -1.6916008 0.23152992 5.6986337 -3.5147069 -0.28786778 -1.1022785 -2.0478456 6.2655997 -3.1035507 0.5859987 0.9022899 4.833198 5.6238284 6.653426 -0.4421413 -8.573072 -2.5769944 5.3247375 -9.823177 10.333701 3.8376327 -1.6129149 7.5865498 4.6948795 0.6756262 -8.500554 8.974405 13.49655 1.470371 4.2883816 0.36594498 9.533925 9.758493 -2.5876849 -0.99726665 2.2343845 3.6093886 12.493298 -3.3967857 -4.010092 9.102219 -7.6265244 1.8155355 6.4077897 1.3290257 -12.20117 0.7946637 -1.6321951 1.9457829 9.900798 5.1372724 9.339344 -5.1156797 -8.824276 -0.9739755 -8.905201 -2.589912 3.8846202 -5.3273797 16.063763 5.5689526 -5.8336344 -0.28389233 3.2358954 2.9611235 6.3490186 -2.5657847 1.1479945 -0.5547656 7.6590075 5.215533 0.071814075 1.8379729 -0.6757229 -0.05492536 -2.8047159 -0.7209627 4.3811154 -4.530526 -1.9248106 -1.5541853 1.1050498 -2.0307324 6.8727374 2.1588778 0.61556625 0.19592047 -2.5771484 3.9639878 1.5117679 -0.8382678 -0.39683974 0.6043549 0.033540796 -3.5718803 3.5276265 6.018935 2.7307746 1.2293789 1.4553303 -2.292989 2.9106858 5.352317 1.9366139 2.3092058 -1.2813648 0.8480145 0.5154513 4.2395816 -1.535365 2.7503355 1.9743611 -4.088206 -1.0669651 -5.0999274 -3.136936 3.2289143 -6.208312 -4.442304 -1.9665487 -1.9679793 1.6616281 -2.6959488 1.5855887 3.310681 -0.15206885 0.3639394 -2.450125 0.14504197 5.4121075 0.49695498 -3.5819104 -1.5978162 1.316838 -5.150559 -3.960647 -1.4339 2.6327598 -0.6279137 2.9037354 -2.0348277 -2.3041458 0.48199743 4.2272587 3.4215853 -0.4161601 0.7201277 1.7578969 3.9280245 1.1667897 -8.930675 -3.4190412 -1.3485917 -2.5930016 -5.060609 -1.9895078 2.0569103 -1.6346395 -1.8851268 2.5244367 1.7774044 2.8982606 -0.08619789 1.5532975 0.9882751 2.5386152 3.1310532 8.346918 4.2703843 2.3586833 -2.2925134 1.5472004 0.52790946 -2.5282516 -3.6703749 -3.9962323 0.57912415 5.764886 -4.907598 -1.0907779 -2.8039138 6.7696953 0.402259 3.105294 -2.3439083 11.370214 -3.1116908 1.8270785 -6.7431116 -0.5772627 -0.6940391 3.247512 3.9395645	5-methoxycarbonylmethyl-2-thiouridine is a thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is a thiouridine and a methyl ester.
129011046	-5.964081 7.8462014 0.6402086 -2.825022 1.098684 -22.357141 2.155134 1.1320695 7.7326097 7.734992 6.2191076 -4.743652 -10.298734 9.995586 7.1454253 -3.5573437 10.151956 -9.784405 -33.044827 13.333696 -10.767067 -21.566843 -11.64341 -6.4725986 -13.017835 3.2767773 2.9635568 11.352007 0.8233045 -10.679881 3.4102829 -4.3705792 1.0609559 13.984172 25.870197 6.5243106 -5.767118 16.861532 0.52169025 3.587688 -11.926851 0.633674 -2.2696445 -0.9177947 -6.3759823 -3.0027802 0.35812947 4.442417 -0.17024963 26.930508 12.421919 -3.1485825 16.031208 0.27749348 20.319256 2.1289644 -7.090889 11.435375 -6.899709 -0.37633294 4.401377 -8.031028 2.2507005 11.216658 -8.514283 3.5330558 6.961177 8.074013 4.587025 -12.908985 1.0351363 5.932207 -18.549011 7.5115027 -3.2785232 -6.8583655 -24.67772 14.764969 1.6222615 9.942354 -20.638903 -9.134007 -4.27449 7.241391 8.249403 -5.7034144 4.7277637 -0.81437814 12.448316 -5.383773 -5.3130984 4.455195 2.248964 6.4012394 -5.6394224 -5.1673417 8.690695 0.7152778 5.127792 -3.039736 14.396946 -3.6121523 -15.35058 -1.8377836 8.861201 6.548264 -2.581702 -4.997358 2.2024868 8.1983 -15.253303 6.463202 -2.7146559 -2.3958356 14.890153 -10.752723 -2.9449875 9.601227 12.378906 10.0485115 14.696647 5.321326 -11.073658 -6.8409157 11.246882 -31.040604 26.764072 8.6114855 -17.164734 9.69024 4.489697 1.1771864 -18.884138 24.644901 23.569263 3.6396008 5.2677574 -6.853328 21.480213 19.435875 -7.2406955 -1.8677492 0.7072985 7.7434688 25.544878 -11.220332 -10.370291 24.095482 -19.044909 -0.18508317 11.023687 5.19833 -12.23138 7.3462276 -1.7218466 4.912074 21.834122 10.415881 26.570799 -9.667405 -26.482376 5.0009255 -11.153097 0.1309956 11.538421 -1.9894527 30.677122 17.01975 -17.319431 -2.0132232 11.909132 18.880066 5.821159 -0.2913806 -3.9885607 -2.9251223 17.640482 14.655058 -7.7802706 -9.42585 -10.666908 1.0858284 -12.614089 0.6550326 1.4327843 -5.722825 -2.6339033 -8.073895 5.6444564 0.45052186 9.211036 9.990128 5.4416637 7.254379 1.4870113 5.96477 4.376915 1.5758812 5.8365774 4.0866675 -3.7627666 -3.0810478 9.722216 19.848867 5.5867615 -0.7957992 -2.4183679 3.8968132 0.8845978 7.1829247 -0.8929329 -4.614343 -4.7032895 -9.909563 -5.9172254 7.8298345 0.32835093 -0.58746195 5.223434 -7.177572 -3.6457813 4.2166023 -4.067044 11.52163 -9.068203 -7.961655 -13.093591 3.9498432 0.8348855 7.4482684 -2.1971033 3.163432 -0.35824308 -0.4773658 -3.1380205 1.2213769 12.702924 -4.4800663 -18.51157 -7.242532 -4.689458 -0.5377924 0.8724214 -6.4645615 10.477871 5.128665 2.8423178 -8.500322 -5.056724 -1.31915 6.7419677 3.2956862 -4.3592224 9.644444 7.0029373 6.152296 5.3792653 -18.675056 -5.7668138 6.144673 -8.7701645 -6.1644793 -1.7164527 -7.6283307 3.1042302 -3.7523856 10.044523 6.2306767 16.428522 -0.7948781 -0.9446538 -4.751717 4.381471 0.9532211 13.248547 14.819119 -1.424172 -5.601942 12.7358265 7.439082 -8.324572 -3.3115335 1.010016 4.949589 13.006719 -8.068109 -5.7719984 -5.991797 16.148838 6.7004232 7.41925 -8.3165865 19.426006 -3.8126507 2.8707652 -16.82324 -3.573501 -4.085764 8.263132 5.0496325	Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.
7849	0.06001758 -0.087652534 -0.41993904 -0.30236655 0.58501416 0.19291791 -0.73387057 0.65195924 -1.4273965 0.9890686 1.0724189 -0.69519114 -0.50178754 -0.45108837 -0.35281634 0.066639304 0.5985122 0.27077895 -1.7644727 0.04319173 -1.6347672 -0.5450228 -0.8425972 -1.1476688 -0.5613885 0.9692064 -1.0166452 1.708276 0.72883284 -0.45896915 -0.771863 -0.78265804 0.7363736 1.0985945 0.6546464 0.54308254 -0.12862934 1.3069645 0.12053488 0.11879456 -0.9506546 -2.43221 -0.049391545 -0.8542218 -0.6270492 0.1714531 0.7135311 -1.0338082 -0.41550672 0.13655978 0.23637709 -0.04278575 1.5373564 1.5710636 0.64453197 0.90608335 -0.5439933 -0.11663569 -0.9293921 -0.61826855 0.041228216 -0.01080513 1.1367476 0.94353175 0.74912584 0.41920227 0.49160716 -0.96731305 0.59034014 0.8372967 0.032675426 0.8714432 -0.3742937 0.2006149 -0.30610228 -0.16621035 1.5412462 0.3464778 2.0452738 -0.06503145 -0.0904039 -0.2832369 -0.2553969 0.4253359 0.051751778 -1.1026764 0.87912804 1.2326351 2.0026376 0.3529833 0.7047892 0.37269783 0.11575158 -0.6024158 -1.2555667 0.9750541 -0.88897955 -0.12908864 0.7807131 0.6917113 1.2840128 0.41121063 -1.2661572 -1.0419947 -0.71740127 0.6877677 0.046836868 0.38933957 0.14474586 2.2075891 -0.9008827 -0.8735393 -0.73317766 -0.28466642 -0.21437696 -0.0651685 -0.057973582 0.6740696 0.105780214 0.9735104 0.852801 -0.92843854 -1.2314607 -0.21941823 0.31230855 -1.4640983 1.0412824 0.53278005 0.27871 1.4064016 1.6247269 -2.1110778 -1.9099374 2.0584035 1.0771804 0.9825742 1.211881 -0.19332394 1.6456871 -0.4701049 -0.61594665 0.20760033 0.46282005 0.48364422 0.16722783 -1.7929039 -0.8029859 1.9744136 -1.6422693 -0.10197288 -0.51613706 -0.4185107 -0.4455819 -0.30316317 0.1309652 -0.25230542 1.3575287 -0.050072655 0.05438047 0.68452173 -0.42319047 -0.30530867 -1.5836766 -1.1644629 -0.35921443 -0.60732716 1.3164117 0.86013705 -0.8766515 0.76089966 0.27439702 0.43738967 0.97330904 -1.258605 0.88957566 -1.6986274 0.9726728 -0.4460957 -1.6369151 -0.8270534 1.1234015 0.93970895 -0.18402308 -0.23032986 1.4446802 0.7433099 -1.0974164 0.9346312 -0.0012472644 0.3252594 1.5054044 0.92015195 -0.20468947 -0.14999433 -0.9773116 0.28848824 0.81514555 -0.15569152 0.059277315 0.16783756 -0.31014332 -1.1891199 1.3094743 0.35340938 0.42364913 -0.8470204 -0.5843886 0.428217 -0.8569169 0.4403921 -2.1246448 1.5876468 1.3818734 -1.160107 2.0508132 -0.7717632 -1.1144768 -1.1355008 -0.082536995 0.51896954 1.0045016 -0.3810078 -0.7122104 0.68611944 -1.0510377 -0.010064468 0.17251036 -1.7214215 0.7229215 -0.631717 0.724008 -0.40401882 0.34549266 0.47899678 0.43738183 0.81308925 1.1065664 0.27479807 -0.66341096 1.0900763 0.7889047 -0.6019559 -0.48010623 1.3826137 -0.42629114 -0.519721 1.3657558 0.70937735 -1.3511828 0.68763316 0.9573778 0.4096454 1.2288128 0.15526985 -0.8758199 -0.89199793 1.1671649 -1.1150995 0.3667444 -0.86672014 0.5975007 0.26418313 0.43545818 -0.28449813 -0.17407721 -0.5700153 -0.04505866 -0.5818881 1.2916396 -0.40097862 -0.3387306 -0.8593262 1.1079754 1.3044978 2.5422623 -0.7414682 -0.63135684 0.15463914 -1.260004 -0.87962276 -1.8404112 -1.3092495 -1.7554674 -0.6384708 0.5516386 -0.0713683 0.067113616 -1.1132306 0.39098185 0.117302254 1.0146402 0.71305573 1.0533223 -1.3998197 1.4343197 -0.33964145 1.162312 2.0990949 1.0819937 0.2872864	1-bromo-2-chloroethane is a haloalkane that is bromoethane substituted by chlorine at position 2. It has a role as a mutagen. It is a haloalkane, an organobromine compound and an organochlorine compound.
91972248	4.9343557 16.643167 4.887265 -2.3894458 4.388153 -25.319717 -3.585364 10.802347 13.261166 8.010047 7.971376 -11.958042 -6.2705755 10.815902 5.802298 -5.9439116 4.213675 -3.4145937 -28.461786 11.291703 -13.42241 -15.231478 -17.465176 -7.3455625 -13.7108345 3.2849505 -1.417286 11.390152 -1.2372305 -12.632339 0.5696366 -0.93957067 3.218652 8.520567 19.537455 0.7902898 0.044522777 14.421317 3.6262095 -0.92475563 -13.666779 4.2249293 -2.8836105 -3.9719262 -9.961092 0.84684634 3.9736633 2.0330694 -1.1203889 10.257528 16.207825 -4.3198256 11.092514 7.208274 16.264307 -3.8152742 -2.7396336 -1.140937 -9.746869 -6.428719 4.279776 -7.923572 3.178885 6.8425984 -6.55523 0.6904671 5.258253 2.3566022 4.522415 -1.8989339 2.3288653 4.3807654 -14.538027 4.3962245 -1.9354402 -0.6562775 -18.392946 11.379153 2.2626166 5.542813 -5.7052727 -10.087579 -2.086557 4.508072 0.743655 -0.25068745 11.88808 6.6117463 9.091518 -8.068289 -3.4312842 -2.2814593 3.0561917 0.24674718 -6.9186153 -1.849615 12.951045 -1.7949418 2.3858936 -3.1348474 8.277359 1.8415742 -14.793848 -0.6739844 2.8404856 -1.0792645 4.438798 -3.7773318 4.765571 12.392765 -10.726924 1.2160319 -3.3866193 -3.2114174 18.205776 -2.8878937 -1.619811 0.9607655 16.112087 8.751835 16.723545 -2.527184 -21.796923 -2.465913 10.337062 -20.660503 25.133966 12.301248 -5.2153 13.572689 5.050731 3.1176918 -15.240581 17.16943 26.22405 5.223763 9.074841 -2.6291058 19.848286 15.443781 -0.22480594 -3.552948 2.7635508 9.918012 24.291819 -11.49798 -4.395064 22.29589 -17.127579 2.0087686 14.1343155 3.3586285 -20.416021 -1.5540887 -2.1949553 6.4820952 19.726048 15.090235 19.163652 -6.832264 -14.118072 1.6616459 -16.556978 -5.5019975 5.8227406 -12.132178 30.389656 8.986167 -12.5597925 -0.74113435 8.058613 7.537358 12.668992 -6.2345324 0.11154172 -2.3280964 14.020607 6.7935085 6.230337 0.27305746 -4.6836543 1.5133113 -7.0242286 -5.007604 7.6732154 -3.6874936 -0.35945463 -5.218657 1.4740256 -4.037958 14.420813 7.6924295 1.8459913 2.2634768 -5.966239 4.480112 0.9707848 -3.7715127 -2.8236694 -1.1731659 -5.2565484 -6.7005796 8.751687 16.036064 6.5811663 3.347525 1.4946394 -4.0366373 8.250861 12.909806 2.0301106 0.009622928 -4.324542 4.546797 -4.0141907 10.149162 0.16091514 3.904944 8.615684 -3.866457 -2.7654502 -12.226477 -6.7362623 7.2995067 -9.486759 -11.813735 -5.570036 -3.1276567 4.220696 -3.0256903 -0.04588264 8.824537 0.09846571 -1.4009695 -1.1453409 1.6148769 16.33937 -3.676517 -7.593428 -5.421068 1.8739088 -5.258404 -5.0371475 -3.373337 11.1443 -1.1278219 2.1261332 -5.6390247 -2.1542199 -4.594387 7.8367085 6.610814 1.0163219 1.1443214 3.266523 11.585818 -0.898528 -18.980087 -6.6147294 -2.3391411 -4.6268644 -6.4232183 2.6118608 0.20971322 3.4336786 -4.3004804 2.0438313 4.2005844 4.686175 -1.3707033 0.4609558 6.3888803 9.994891 -1.2229505 20.352606 8.568049 3.2422726 -12.014728 1.4830707 5.845679 3.986076 -8.118448 -4.002397 -1.3367417 8.527025 -12.006017 -0.7397515 -10.235161 6.6151447 -4.187836 10.591006 -1.9193127 14.453963 -5.885661 4.533481 -12.677939 -5.1963367 1.5890033 4.5022726 6.671712	2''-O-malonyl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-malonyl-ADP-D-ribose.
86289875	0.76846814 6.907306 3.182081 -3.974068 -1.6184192 -16.39857 -1.1329827 1.0967289 6.615191 4.8832974 2.930042 -6.710793 -5.737838 7.444828 3.375 -1.0570755 5.508455 -4.5626802 -22.99472 9.314641 -6.416261 -13.700013 -7.684078 -7.6012907 -9.770874 3.1794899 2.5178022 11.454624 -0.246191 -6.225741 2.3120403 -3.123436 0.64246595 8.852168 18.8865 1.9448311 -4.257537 10.326845 -0.62270164 1.3093772 -8.628434 0.7726125 -0.9881887 -0.89490443 -4.800761 -0.6762017 -0.45625135 4.51647 0.038762957 16.674686 8.075461 -2.694245 8.019233 0.44834644 11.38327 -1.3295321 -2.4674885 7.6639524 -2.0086331 -1.9512585 1.2819439 -7.6558003 0.93942475 10.029255 -4.3071337 0.18824062 3.8497977 3.692886 2.1201644 -9.119721 0.8742244 5.1402655 -10.705586 4.955195 -0.71361315 -4.198901 -14.684669 12.7476635 0.9229585 5.3111644 -10.544201 -4.967395 -3.056412 5.640981 4.6981916 -4.164423 5.4516816 0.8945457 10.670509 -5.533431 -1.0604347 -0.20446026 2.1536453 1.4968978 -2.018803 -3.0404668 5.6063423 1.9872952 0.7518912 -2.1870463 8.361997 -0.7829592 -10.926803 -1.8022243 5.2349963 5.923301 -2.2561364 -0.7711866 1.0017027 5.9060626 -7.435931 2.7636197 -0.030707628 -2.5361874 11.680306 -7.615762 -4.428339 6.699035 9.60882 8.205733 10.41575 1.9771521 -7.998494 -2.8746982 4.796099 -20.62606 15.250201 10.001466 -12.190033 7.406344 3.301459 -0.08977181 -12.652284 12.543818 18.172853 2.2137728 5.1769075 -0.9911134 14.7245035 11.601694 -7.1582174 0.5347093 1.5919544 4.074802 18.156176 -10.549549 -8.0926075 15.026771 -12.201873 1.4924577 6.2392187 2.8678882 -11.046225 4.0165353 -0.7122501 4.662219 13.729004 10.1455145 17.973392 -6.2124295 -17.425276 2.5588925 -6.220829 -3.6213887 4.0700316 -1.8616946 21.993776 10.882104 -9.2642765 1.0265853 6.021855 12.860167 4.094573 0.47448674 -3.1719613 -0.23559166 12.924526 10.594755 -5.7316146 -3.9533756 -5.532167 0.97468805 -10.211186 0.7605385 3.627698 -1.7048892 0.29766127 -6.166397 2.7292125 2.3202062 6.674669 9.3369 1.9541267 2.072719 1.7851427 6.4678216 4.1044583 2.3642557 3.7596354 3.7893953 -0.32743597 0.97422206 6.2583804 10.929052 4.6620874 -2.3927822 -1.1466577 -1.2023396 1.0811135 5.237257 1.6230028 -2.3461576 -5.8868365 -6.152117 -3.5656798 5.7379985 -1.1317192 -1.1457384 4.956428 -5.091526 -2.3461463 1.4639542 -3.1572108 8.195148 -8.046657 -5.001893 -10.20999 2.7650201 2.0062454 4.8591137 3.3952615 3.0157826 0.9599625 0.24460013 -1.6413486 0.066875875 11.97129 -0.9819236 -11.56307 -6.4741654 -5.012442 -1.634835 -0.99524367 -1.0112742 7.3179836 3.8480446 -0.73028225 -4.494068 -3.9337928 -0.7567948 5.9853964 2.9110124 -5.3026214 4.8274994 5.698991 5.2171636 3.295603 -11.948223 -5.597182 2.6483905 -5.802402 -4.854056 0.08915371 -1.1330547 2.364191 -1.0661848 7.402546 0.889416 8.684398 -1.7948538 -0.9168245 -2.107775 0.5432808 0.8130927 11.225257 12.980528 -0.91041005 -5.2774606 5.388833 2.16468 -3.1694572 -1.49265 0.40698108 1.1300604 7.4314804 -5.0311236 -5.0216236 -5.4419937 10.719441 4.8519 3.8795762 -4.3088613 15.1871805 -3.250929 1.9349012 -14.339485 -0.2978708 -2.9012449 5.3817573 4.8369374	Glas#3 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#3 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester, an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated carboxylic ester. It derives from an ascr#3.
45266688	7.310297 19.6149 7.1686435 -7.8275776 6.2447147 -23.365372 -3.937557 15.714738 5.7960944 13.472047 16.100159 -13.065028 -2.8516212 7.455151 5.5337873 -11.205711 5.185868 -1.3001386 -30.08768 11.930646 -21.405327 -18.313671 -19.09591 -15.866013 -16.517927 7.7013426 4.392163 16.44766 -8.074331 -15.371973 -1.4459313 -2.8665066 2.3697033 15.294822 18.750334 7.7081833 3.6615303 18.95141 -0.40902883 5.2523775 -14.222434 -0.5896528 -3.2001557 -7.8851547 -17.161316 1.8486259 8.462142 0.14946818 -4.0364404 7.787033 21.705416 -1.4832 13.563972 10.05189 18.259174 -5.3339224 3.3226938 -2.1054173 -9.389798 -11.862663 5.6713195 -11.345122 9.260578 12.047991 -3.1492949 -1.0921514 7.974693 1.2642577 4.9755917 1.6163546 0.67830044 7.9720964 -18.982084 6.8618264 -2.4970822 1.469547 -18.24525 7.4419246 5.693664 5.379115 -8.204968 -11.681837 -2.0356102 6.335627 2.7741299 -1.9652851 12.705632 9.257958 15.466836 -7.998116 -4.541387 -0.62174135 6.09274 3.0186062 -7.862253 0.44803497 15.103282 -1.4979386 5.178653 3.4488535 9.576653 8.667872 -10.844275 -1.603367 -3.1335583 -3.348335 1.0768222 -1.8335626 8.26854 21.073193 -18.478024 -4.898966 -11.485049 -2.5410151 15.765062 -0.038218994 -2.6627588 -0.3832919 13.199567 12.933895 19.272236 -2.7908592 -25.415192 -0.5619698 11.128258 -22.6047 28.144922 15.473656 -2.0119777 20.234396 12.594136 -0.25369614 -17.185532 18.081099 24.362623 2.5485244 8.100094 -0.5784413 27.020624 15.191334 -1.2131953 -5.9054003 4.293608 16.769838 26.932425 -22.090416 -4.6954937 26.42628 -21.984417 3.4564316 15.5332 1.6061854 -22.299026 1.2197926 -5.457518 5.178382 18.506912 20.348564 22.767948 -10.318008 -14.139062 2.457947 -20.39085 -11.039351 9.373985 -12.2172365 27.058542 11.436725 -18.495493 -0.3828508 7.4520006 12.048993 11.142322 -7.5345173 1.2300156 -7.2127137 23.472488 10.433817 0.7485961 -6.445246 1.5640163 -1.0646961 -7.5095882 -2.8320944 11.186537 0.24585149 -2.341041 -2.6279361 3.3322952 -0.4806282 14.805654 13.2947855 2.0115812 -2.121617 -8.126125 4.792132 2.6707575 -3.0539289 -3.1562965 -1.8032532 -9.73167 -11.182612 11.617768 18.592466 2.839216 3.7271779 2.6003382 -2.5480912 13.074186 13.578914 2.5051446 2.9053931 -0.5188879 2.9919457 -0.9821556 10.374888 -5.047123 7.4445567 13.552715 -0.33092743 -2.4076517 -8.149867 -9.202681 7.7819915 -16.430517 -11.07268 -3.6740496 0.54476845 1.0487555 -2.4456215 -1.7962273 12.761868 -5.9678035 -6.5478106 1.5530586 1.7287475 18.71834 -4.571611 -1.7940828 -4.1063256 7.936573 -0.48211682 -1.6716077 -7.4882464 13.556455 -1.1910346 3.3996623 -5.9134254 -3.3156135 -0.91143507 14.446363 7.5755386 6.0660305 -0.06784654 -2.0793405 7.664436 5.2186933 -19.588215 -5.2456303 -4.6630263 -0.94707847 -8.904767 -2.338867 -3.2764335 7.4182634 -4.0217333 6.028524 3.8987014 10.2592745 -6.694695 -0.50761914 6.9699183 14.915937 -0.329292 23.19441 5.8348184 -0.3591375 -13.873285 0.24278033 3.57394 2.3216643 -7.195935 -8.957471 -0.32495427 14.438633 -9.377384 -0.6957336 -7.70213 8.474952 -4.358678 17.056644 0.7604985 15.0181875 -6.2999716 4.4844775 -17.333902 -3.2730207 9.132426 6.895608 8.219712	4-hydroxybutyryl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-hydroxybutyryl-CoA; major species at pH 7.3. It is a conjugate base of a 4-hydroxybutyryl-CoA.
5284616	5.704684 13.033149 -9.513722 -4.4173923 -12.651128 -12.635265 -17.15299 -0.43881306 7.027568 15.25534 7.453542 -9.597525 -4.995924 33.347546 3.7992117 3.0144956 20.654148 -3.0474453 -31.529377 18.309216 -12.308357 -22.42023 -17.810036 -3.1454842 -15.727223 1.2351933 0.22035861 30.200172 -1.5413363 -12.945334 6.182319 -3.534758 0.23974295 17.63898 25.932398 1.088685 -3.9164333 11.173714 -11.112097 -4.057647 -10.320541 12.719148 16.347284 -5.6535096 -0.70382917 -15.70323 6.718454 -5.8697314 -0.12977432 16.710575 17.452234 -12.756058 13.854382 -2.4556932 6.974457 9.176412 -6.7682734 4.526214 -10.234876 -1.5410435 11.15597 -10.36773 -7.540055 24.546968 -7.742153 -5.2081456 5.833782 19.843218 4.369036 -7.148043 -7.052698 7.7865763 -14.927356 -1.0758528 7.093671 -11.213432 -14.061211 25.881458 10.545583 19.289597 -14.235497 -6.7897606 7.726955 15.599643 6.43373 -15.897815 11.525563 -13.6604595 31.40113 -17.052662 -1.2402524 1.8651371 -0.4248289 5.1551695 -10.689699 12.263479 -0.5356372 5.2332835 -3.7509103 -7.515348 3.1790078 -18.871561 -22.327042 -0.8950677 21.72053 7.095582 -4.462029 -18.173983 -12.013325 13.574465 -12.500664 -2.5414944 0.22743815 -3.3147814 23.839752 -12.66926 3.3176136 1.9020855 17.035532 9.903865 5.8492503 1.4182336 -14.4144535 -4.345987 16.814766 -30.318708 28.781689 6.203391 -11.331831 17.867775 14.755756 8.312353 -27.618366 16.641844 30.10996 7.2294765 14.749124 9.510774 13.940842 26.627539 -4.2032957 -3.8355396 -8.598529 6.7423577 14.44924 -7.678543 -12.599213 19.739985 -15.910741 -0.38373375 3.6126354 -1.3240628 -27.617449 6.761576 0.22836965 -3.8740375 20.337395 9.524615 12.477599 -14.038409 -20.883242 2.325037 -18.071115 -6.8179584 -2.5267026 -10.240826 29.689775 14.581574 -21.373474 -9.994275 2.2771013 13.146497 9.137072 0.7066043 -5.6252103 -7.007504 3.8930125 18.660053 -1.5811493 8.289006 -1.5069999 7.3404746 -14.008997 -2.3171368 6.912382 -11.941966 -8.349166 4.5537786 4.512552 4.511525 11.375555 7.8806543 6.758021 -3.5497308 1.3452449 4.33204 8.549178 -4.3172092 4.0014257 11.875543 5.714896 -9.80861 6.7793784 21.288559 9.13293 10.507864 6.7983284 -7.753706 6.9109693 13.106223 7.501121 -0.13654909 -4.0216 -6.596506 -0.6926397 7.8954515 1.2458119 -0.9490528 -5.7492356 -7.8950353 6.4660897 -18.12067 -5.082344 3.6534824 -8.202633 -16.210917 -7.7688794 -2.9738402 -0.53805786 -0.32984313 4.7638884 3.25951 12.529423 -3.8138907 -0.42804947 2.7849298 8.406583 -0.5789689 -5.4592633 -15.51984 -12.513225 -10.270465 -12.729954 2.711162 -3.3147347 -6.086679 2.6800315 1.6820724 -8.820891 -18.807743 11.394082 7.225742 -0.94280165 8.218858 2.5850296 12.774506 11.327809 -15.758972 -0.4542092 2.1284637 -17.986446 -0.2228667 -17.255627 -1.2640464 -13.583403 -5.770755 2.5836897 -4.686469 6.2990975 6.1238937 2.394148 -8.542237 -4.9317117 5.668112 16.981867 -7.799012 2.6427019 -1.9768993 -0.77942836 -6.719631 -22.786562 -10.284204 -6.421517 13.78238 7.0992937 -20.890621 -16.21814 -2.942472 15.530095 7.0584946 -4.962382 -9.298367 33.25222 -4.6375275 -6.099782 -29.33541 5.84895 -7.636577 -4.524517 19.26344	Sirolimus is a macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has a role as an immunosuppressive agent, an antineoplastic agent, an antibacterial drug, a mTOR inhibitor, a bacterial metabolite and an anticoronaviral agent. It is a cyclic acetal, a cyclic ketone, an ether, a secondary alcohol, an organic heterotricyclic compound, an antibiotic antifungal drug and a macrolide lactam.
70697810	4.967825 8.142289 -4.682274 -2.8515348 -8.537026 -8.223929 -10.266403 0.9845703 6.6014624 9.834608 4.575344 -1.8778201 0.91420597 14.587375 3.263901 -2.1525695 12.003432 -4.210645 -14.857678 6.2731204 -1.3198044 -14.255345 -11.730659 -1.330592 -9.2027855 -2.4037366 2.8477612 16.545315 0.6113474 -7.320856 2.862858 -4.0433807 -1.9322189 7.525829 12.659572 -1.2774117 0.42838115 7.356501 -2.1465304 -2.6708546 -3.0001707 10.640518 12.092935 -4.554923 -1.7765818 -11.148439 1.4626026 -1.3694849 1.3249928 9.352057 11.469618 -8.023177 7.5184636 2.4394577 6.9907117 3.7228026 -3.4232228 2.1426332 -2.2961097 0.7748175 6.1644435 -5.001282 -4.491143 14.0852165 -7.1035023 1.560204 5.6186857 3.3496678 4.3327246 -0.95051444 -0.23484348 4.9274025 -8.148869 -0.92385 3.0829895 -2.759366 -11.639493 11.334788 6.330415 8.562177 -8.122316 -2.211421 3.6153088 8.586662 1.9801176 -7.2142158 4.30376 -6.074655 14.076878 -6.2619467 -2.0976272 1.6704082 -1.4612637 4.9279523 -5.338268 0.97567004 6.9877176 1.6353434 -2.3226564 -6.324758 3.8176649 -11.44978 -11.138229 -0.92643344 4.647547 4.609692 -3.0972106 -10.761098 -0.94163424 3.8328354 -4.269827 1.4599092 -0.5922244 -1.8684098 9.524018 -6.090478 -0.007022947 1.6823179 8.929705 7.7069283 2.039977 1.3661501 -0.86403847 -4.647636 7.0337653 -16.58475 13.651334 3.4507298 -3.925582 11.612264 6.0868845 4.250174 -14.688176 8.1327505 17.04753 3.7041616 2.9882364 4.0424113 11.290594 14.508747 -2.7972157 -3.692054 -5.053278 4.9357853 9.418761 -12.314804 -3.5485182 7.300692 -11.30495 -0.69501305 -1.5347888 -0.8745393 -14.720225 4.9653025 6.408164 -2.3262243 9.221293 8.65038 8.590986 -7.901356 -13.76356 3.2694464 -4.3303776 -7.5390396 -4.9331408 -1.364422 13.946218 9.326319 -13.629716 -2.5039554 3.436982 9.360703 3.3384404 5.041029 -4.226907 -3.1218562 4.5225763 13.386977 0.4388367 1.9862094 -0.648926 3.862509 -10.199319 -1.8775529 1.2504778 -3.3872669 -9.3656645 2.0830307 4.5363746 1.2649194 6.9435396 6.8484154 2.318858 -0.018469008 2.1183388 -0.42857206 9.017798 -1.1360965 2.7680285 7.0345073 -0.66493165 -6.6799636 4.5331063 13.263721 1.5182621 1.7920129 5.90486 -2.282508 6.587263 7.760549 2.824945 -1.5421299 -4.198315 -8.877761 -1.0400445 6.254373 0.21066861 -1.5130391 3.5493774 -0.05538261 2.1216185 -2.689858 -5.6664977 5.7925286 -4.9550476 -6.289338 -3.32449 2.3518393 1.921714 5.1029763 5.63968 3.6142886 6.7041764 -4.13566 2.7502944 4.422984 5.3153596 -0.40527543 -5.170164 -8.980394 -3.1129267 -0.9531454 -5.8167853 -0.7338507 -1.0806956 -4.377205 1.3176161 1.4511592 -5.405267 -8.966913 3.1795106 6.290439 -3.9427 1.6541454 2.2317154 6.1865315 4.398519 -7.234539 1.2882959 1.2496734 -5.8713055 -0.6249995 -3.510197 -5.4332066 -9.436272 -1.9464979 0.6334399 0.25499216 3.6995084 -0.022517286 -0.7419199 -3.4591868 -0.34506992 10.916283 5.085369 -5.727438 0.59395194 1.7210226 1.1910199 -2.245497 -16.346638 -2.3172946 -3.419976 5.3103933 2.1118538 -9.551994 -7.588341 -2.4787261 7.666594 4.2120953 5.580468 -1.4111245 17.041788 0.7908258 -2.8321712 -18.28326 3.989934 -4.867228 0.5041874 9.160369	Crassolide is a cembrane diterpenoid isolated from Lobophytum michaelae and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle and an acetate ester.
71464509	2.845803 5.022181 2.4084747 -8.244622 2.3474934 -7.58196 -4.637751 4.09072 -8.669651 5.8347383 10.581282 -9.545389 3.4825943 1.1970392 -0.4342515 -5.6453214 -0.23622984 5.9233313 -14.596465 1.1757264 -4.4328837 -5.791379 0.8203876 -12.302375 -4.9429817 8.515491 0.7597052 14.002671 -5.931971 -9.717145 -0.31482175 -8.629699 -3.3110788 5.693349 11.068725 8.644278 -4.2549973 16.86745 -0.26527306 10.295962 -2.4797628 -10.342058 -2.712677 -2.5433486 -13.564049 2.345857 0.21246204 1.607315 -1.4716375 5.117318 10.269557 3.9007967 9.620848 4.6504254 6.9360495 -8.34916 1.8851541 -0.84258425 -0.64595795 -5.25079 -0.19506384 -12.465658 1.5517612 13.864681 4.0391836 2.8178017 1.5384487 -1.1280179 6.159023 -7.810884 1.5040873 0.21529189 -7.299324 5.597458 -2.2087035 2.7723148 -5.3773556 7.0491853 3.3169315 4.8526273 -6.7019734 -0.86674154 -0.025861524 9.917836 3.027422 -1.4897956 2.527184 3.3800204 12.788876 -6.5697966 0.3294267 5.8874893 8.694278 -1.978893 -2.4192336 0.46815905 2.8450701 0.8790044 4.777447 6.234472 5.8327084 2.7812798 -4.8994794 -1.7725272 -13.210498 5.3934445 -0.057331756 -2.4727907 5.9844074 11.832566 -7.769801 3.1248004 -13.645037 -3.2519097 1.9457135 4.809473 -3.1659067 6.8255973 7.03808 9.858411 15.97931 0.66481805 -2.5298195 -0.14416502 5.777423 -23.662981 12.213616 17.549397 -1.5541897 10.447992 13.489374 -9.520278 -6.0097456 4.0168285 8.18349 -1.9302975 4.52669 1.5674247 17.415901 2.2427433 -7.668852 1.821749 1.4734651 5.65695 13.853024 -18.25644 -3.0455847 12.098734 -9.867226 0.20139869 2.0471265 -1.2166538 -14.136096 2.8774898 -5.1072454 4.745589 3.9852064 11.4080925 18.988731 -2.3533866 -12.90963 7.6276455 -4.7176285 -9.85101 9.838953 -1.5348452 4.467735 13.628571 -4.4510155 9.47661 5.527608 11.822219 -0.62049824 5.837423 -0.89803576 0.9726636 18.490475 5.225027 -12.512313 -13.366375 3.551867 2.6142147 -6.352201 -2.653957 9.176193 4.16629 -8.427954 2.342587 5.2269998 10.406666 7.0756173 17.738935 -0.9471247 -2.7992673 0.18272504 2.5242074 3.9514468 8.553156 6.4739203 2.1771922 -6.6124935 -0.27326316 3.6763566 1.6041143 4.406541 -5.9968433 2.3399625 -1.9143071 3.8038588 1.2303345 -6.0903983 0.6711464 5.4996576 -10.0659 1.0770357 -1.818975 -4.8022876 -3.4287903 10.541548 -4.057722 -3.7804754 10.445834 -7.440436 4.9116044 -20.785925 2.2524426 -7.4688005 0.08681222 -6.1121383 6.805525 6.270393 4.195925 -5.497123 -8.219832 5.1824374 1.5694093 14.220196 -2.1776128 -7.988444 -1.9298608 -2.032346 -0.7923556 3.599858 -3.361087 2.7554202 3.3497474 -0.19547004 0.3743594 -5.1333947 9.865489 8.035258 2.9599974 -1.6510406 2.1655045 2.601144 -3.598409 10.284381 -5.6910334 -7.7374687 -6.598254 5.512445 -7.8869114 -1.6436037 -6.120622 7.658994 2.8718379 3.3389828 -7.136471 10.289813 -3.365797 -7.565871 -3.1653292 4.39932 6.4865217 1.6680425 12.632887 -2.3032217 -2.6385448 6.711911 -8.235804 -7.512981 1.7532742 -4.4432383 -0.32952252 9.057647 7.3894467 4.4809947 -4.890813 6.5079927 5.047526 11.671551 4.883607 7.1645384 -3.0912614 5.1422086 -9.039126 2.704239 3.6720803 4.7521887 5.6802664	(11Z,14Z)-eicosadienoylcarnitine is an O-acylcarnitine having (11Z,14Z)-eicosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
46878510	6.1474843 6.4207053 -0.34000048 -2.7446318 -2.5633576 0.88855565 -7.21934 3.9974782 -7.145386 6.4643617 4.4449635 -3.8099582 -1.4409887 7.0455623 -1.0191355 0.60086304 9.677589 1.8486001 -2.593289 3.653757 -5.414198 3.0163286 -6.748396 -5.7143807 -3.4006739 0.92437935 1.0849279 11.373282 -2.5068932 -2.3895283 0.7764992 2.4432933 0.65547264 4.082972 4.3686047 -2.0614011 5.052805 1.8968052 -2.6010604 -0.55183035 -6.929191 -0.54448354 9.131001 0.21181107 -3.4230552 -0.24157158 6.3057036 -5.0148773 -3.6718948 -0.050107166 5.3296385 0.5640791 1.0901343 -2.53235 -3.3005552 4.015226 -0.31765097 0.91964996 -4.805638 -0.743509 5.4047456 -4.733865 -0.74055034 6.6917677 1.4849255 2.2746563 -2.5212085 0.06084081 2.3352463 -0.32109347 -2.1165648 2.5765483 -1.3896794 0.6415963 1.2759159 -1.7263935 2.10154 10.357481 4.612067 4.454198 -3.7542636 -2.9805436 1.0164126 5.099426 2.1987605 -6.2752876 4.0875535 -2.8409948 12.750465 -3.1716177 0.7668229 -5.819992 -2.7527006 2.4785798 -2.9514499 6.234136 -5.1889186 -1.304217 -4.8529477 3.3359663 -0.9398053 -4.8432755 -5.6704574 -0.85819393 2.1189258 3.3025463 -3.5081625 -1.7524073 -1.0392985 5.3330793 -2.708145 -1.0980215 0.01570186 -0.86888266 7.576899 -5.5990906 0.06732836 0.39911416 3.6022637 6.3250184 -1.848193 1.3742487 -4.801955 -0.24046126 4.865422 -6.7524757 5.5996156 4.537027 2.3313913 5.944655 4.351533 0.46581247 -11.384871 6.0593567 6.813284 2.0849857 1.3563298 -0.70800114 1.2006224 2.8268893 -3.0209742 1.220169 4.3843656 6.0139656 4.517151 -4.2775307 -5.5133805 7.6189966 -3.8662064 4.179043 2.295953 -3.9955657 -4.3347864 2.505186 -1.8593254 -0.7973683 0.9076572 2.1135252 4.2287364 -3.2340562 -1.8742508 -1.1908603 -10.069237 -4.590155 -4.625119 -4.374933 10.107433 4.81217 0.007542476 -3.9472563 -4.0280204 -1.2321573 4.683524 -1.5831822 1.2939237 -2.6796253 -0.97285384 2.616074 -8.616058 0.22618327 7.232398 -0.033886056 -4.2146163 1.7594569 4.8355236 0.530851 0.3408189 1.2664514 -3.6506991 2.2936475 7.6752467 1.4399368 4.326522 -3.625232 -4.2695785 2.0251665 0.75586796 -1.8576546 0.30929333 3.4546523 5.133836 -4.8198533 2.5680172 3.6615515 3.322408 3.991981 1.9646685 -1.363777 1.2767193 6.810117 2.1500354 1.2906452 -0.7103814 1.0516461 5.336556 0.4844883 -1.2251515 -4.5961275 -1.3647051 1.3582788 7.0653315 -7.0486593 -4.127594 -6.7205567 -4.5967474 -3.5238054 -0.4957857 -1.7015958 0.17172198 1.9052098 -3.7381587 0.38738197 4.172695 0.9803029 -0.23604244 3.3683455 -0.5862562 1.911304 1.364148 -3.8516781 -2.1028883 -6.605958 -6.4787245 0.18835342 -4.715575 -0.18864504 3.165219 1.6514369 -6.192098 1.2282295 5.3817973 6.5680246 7.999647 1.098903 -4.722581 3.822442 4.0366535 -6.654153 -1.2940742 -5.6382775 -5.3389206 3.1026943 -5.077 1.345215 -4.828572 -3.6252937 -2.2633421 -3.035426 5.0440445 6.4670258 -0.48855022 -1.08182 -0.98744226 5.619488 10.183191 -5.904304 -5.2676783 -1.3000517 -5.5795746 -4.623228 -9.369961 -7.0417256 -7.663713 0.7021873 1.6819258 -5.3653197 -0.44221994 -5.299643 3.8485112 2.1927953 1.130362 0.7129955 7.451001 -0.7290402 0.6075307 -7.1294355 1.1004673 0.6057657 -1.1200428 5.0130577	(R)-cycrimine hydrochloride is the hydrochloride salt of (R)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (R)-cycrimine. It is an enantiomer of a (S)-cycrimine hydrochloride.
90448	-1.2673684 3.7723658 -1.7772744 -1.9659629 0.68319815 -5.1310835 -4.886754 2.9997816 -2.9877098 1.951785 2.8237638 -4.3125353 -0.0714497 3.9976313 1.4710956 -1.6104598 1.4906744 1.2135689 -5.1052814 2.9052837 -3.3472056 0.0269451 -0.7783699 -3.8066192 0.579282 -0.5411731 -0.7221511 3.9914947 -1.956023 -4.2167964 -1.3233855 -1.1862754 1.5593163 1.7476267 -0.9006306 2.580979 2.4011314 1.9321135 -0.49032322 1.4628421 -2.4498074 2.1116743 2.3297272 -1.0728725 -3.5129533 -0.33388606 4.6038895 -1.7840296 -1.0976666 0.781878 3.895834 0.85969245 1.6320566 2.0752933 -1.8533844 -1.3165822 -1.2519747 -3.288752 -2.892709 -0.67497206 0.19418254 -1.5645411 0.9763181 1.3686378 -2.1071951 1.0137262 -0.9501081 -0.3358549 0.029818142 1.0572189 0.8847289 1.7714909 -1.2700315 0.94648117 -1.7446022 -0.78701174 -1.7808864 3.052582 2.8279712 3.51878 0.7824654 -2.6723237 0.7035795 0.63475466 -1.3971903 -1.2783428 1.0674582 0.7878841 4.0885396 -1.8835534 -1.2031099 -3.620941 0.70040625 1.2334163 -0.0188924 1.535526 -1.2265493 -1.0406327 -3.949569 0.2693045 -2.721787 -1.4999917 -3.275972 -1.6871337 0.67509514 0.103989564 0.21110882 -2.1684527 0.06857937 2.2440841 -0.51636326 -2.6110616 -3.0519679 -1.7401365 3.518535 -2.1656184 2.502646 1.8170271 0.4351072 3.4453733 0.5939577 -0.7152978 -3.4019706 -0.5634527 3.5350096 -2.64817 2.6038733 4.477658 0.78277194 0.972402 3.1832829 0.8382783 -4.825104 1.0294881 4.42613 1.4928643 -1.3636692 -2.3566482 2.1613975 2.8632488 -0.96676195 0.3464375 0.8442519 2.501261 6.947342 -4.0748677 -1.7200137 2.6620603 -3.0356734 1.5175604 6.0288706 -3.5241117 -6.6396804 1.0774896 -1.1976235 0.41662592 2.7391016 1.1587095 2.348555 -3.97408 -2.344843 -1.5245436 -4.1634383 -2.6235013 1.7965611 -3.835952 7.9885244 2.4867353 -1.9224844 -0.8010638 0.14561883 -2.5786507 4.840355 -0.04609725 2.7981157 -1.9352434 3.6834955 0.054392412 -3.9816952 -0.36599782 5.6891575 -1.0997981 -3.301271 0.01779423 3.6869578 1.0634605 -4.227604 1.4863554 -1.8533409 0.19238032 6.4867964 -1.4542475 0.0651978 -2.1840155 -3.4427564 -0.54132074 1.8681414 0.293688 -0.38898727 -1.0144529 0.14507982 -4.945199 0.43360904 2.1622274 0.3763164 1.0484194 2.1739974 -1.9560447 4.5470753 2.4071348 0.53315 3.8904815 1.0196451 1.8624539 3.7423508 0.3703334 -2.1432018 0.93845797 -0.016341541 -2.2048051 1.3448092 -4.8835 -4.823861 -1.5638117 -5.408451 0.91623133 2.2731056 -0.13888621 -0.0018889382 -1.7961367 1.7026572 4.547334 -0.14317137 -0.60516363 -1.7955997 -0.24500534 -0.59998095 1.5546187 0.023830276 -0.94104445 0.7494892 -3.564023 -3.8767264 0.074328035 0.008944511 -1.9761996 2.2291505 0.30980068 -4.1577473 1.3656211 3.4336984 3.7137742 2.482575 -1.0960611 -3.05611 -0.04656507 2.2278404 -2.1503105 -0.9656218 -3.9704332 -0.11692214 -2.1863782 -2.7320266 2.2972705 -3.339096 -0.56744397 -1.1617872 -0.4729901 0.4342435 2.0433497 0.9868834 -0.24513683 2.0005157 4.589567 6.6229014 -0.92941266 0.9279475 1.2548178 -2.009277 -0.41309178 -3.4864643 -3.2766862 -1.4446983 2.8333423 1.8063035 -1.3330362 2.5304685 -1.5433357 2.1990387 -0.41065097 2.7977002 -0.027937487 4.680177 -2.7604818 0.95498174 -2.7995768 0.09235887 0.44411397 2.2147017 2.5623693	Indole-1-acetic acid is an indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group. It is a monocarboxylic acid and an indolyl carboxylic acid. It derives from an acetic acid.
282529	1.8668929 5.7481875 -4.125935 0.30416235 -3.445627 -5.1118217 -5.797939 0.37744397 1.8990452 6.8871946 3.158288 -2.7728307 -1.2837943 10.167886 1.9399515 -0.32886726 7.6453304 -0.7827007 -8.747759 3.2037432 -2.357785 -8.374867 -6.2351704 0.7893255 -3.716905 -0.11241157 0.2601542 7.1883535 1.2797909 -3.680648 0.8749228 -2.3661067 -0.525043 4.0591335 7.0624614 -0.5122136 -0.38232365 3.4285514 -2.7746081 -2.4573236 -2.4643486 2.6328433 7.317108 -3.4270623 -0.9829258 -6.077052 0.4148946 -1.7044438 -0.66051227 4.0035286 6.4113035 -2.968958 5.670785 1.0065216 2.0507598 3.6068406 -1.9591193 1.5012906 -1.3057158 0.68232673 4.883662 -1.5155392 -4.4949493 6.6711154 -2.0419247 -0.12112048 3.4763849 5.596513 1.4785762 -2.2164226 -1.107893 1.7366005 -3.8091428 -0.12119061 3.2992694 -2.8440857 -3.1388295 6.739258 3.862439 5.101024 -2.9693642 -1.2010194 2.455681 5.0173273 1.1352422 -4.223888 2.9692957 -4.3212724 7.0793824 -3.3572042 0.8638764 1.2141068 -1.1596223 1.2163033 -3.9253185 1.7905247 0.72698325 1.1152905 -3.1284816 -3.4128916 1.136603 -6.0913186 -6.7094326 -0.6637212 5.645823 2.9540873 -1.740792 -5.0470114 -2.4227262 2.298173 -3.99914 -0.22174561 1.2117184 -0.98470825 5.285704 -3.7333007 -0.16584204 -1.4390144 5.371263 3.4595711 1.4389071 0.26903924 -3.7789729 -2.6516714 6.1510253 -7.324263 7.155283 0.74038696 -3.0677428 4.7643456 2.9385366 1.5906186 -7.009633 2.427938 9.193882 2.341979 3.3047185 2.4575775 3.240405 6.804616 -0.76775914 -2.3405948 -0.41708612 3.4879637 3.78563 -0.90090597 -3.6372693 3.4370432 -5.3738513 -1.385088 0.47231874 -2.115259 -8.424091 2.2741063 2.053531 -2.8892865 5.201289 2.5144753 1.4988065 -3.8978515 -3.5220406 2.3758602 -3.367673 -2.061768 -2.290213 -0.52262056 7.8100314 3.2666004 -6.9067826 -3.7953866 -0.71597314 3.4905093 2.6769898 -0.25140828 -0.62737757 -3.1208699 0.9666199 3.4635441 1.0372111 4.7247233 -1.2372284 3.476437 -5.0524054 -2.4753842 2.0936246 -2.8622503 -6.514089 1.8468499 3.235537 0.24208656 4.867978 2.2327092 0.79389215 -0.89155096 -0.16864246 0.78775024 5.780641 -0.22501782 1.8885963 3.7331562 0.8628872 -4.415618 1.6385454 5.552691 1.9292274 1.6042053 2.1277013 -4.097072 3.1531084 2.0082247 1.5836399 2.0675724 -0.5009847 -4.677963 0.8844169 1.1021404 0.40639758 -1.782876 -0.18808028 -1.996214 1.7571713 -5.3564672 -1.9678947 1.4392327 -3.78325 -4.4003143 -1.5635062 -1.6358128 0.5723343 1.421051 2.1894443 1.9804425 5.575189 -1.780682 0.008469351 1.0565894 3.305581 -0.89148617 -2.1182225 -6.7421966 -3.1467373 -3.216777 -5.3177204 0.57210696 -2.2565444 -2.7863464 1.1446505 0.9974958 -3.4945035 -5.944278 4.22013 3.5773835 -2.9752214 2.4967446 2.2800686 3.6490238 5.1677117 -3.5437717 -0.32157847 -0.17553306 -5.0741863 0.11755477 -4.037092 -1.4864191 -6.6350923 -2.4432192 1.8958527 -2.227238 2.1050055 0.9918497 -0.27418828 -1.3777938 -2.0351098 3.6532578 3.981283 -1.5318127 1.405852 2.7121112 -0.3047772 -2.9537082 -8.931448 -2.920761 -0.96949756 4.350779 0.9302676 -4.4685845 -7.8291597 -0.06181167 5.6034584 2.2543983 -1.435773 -1.6542212 9.414017 1.5681164 -1.0177469 -7.1714573 5.107642 -3.5669904 -1.9996327 5.595939	Aromaticin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. Isolated from the aerial parts of Inula hupehensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a sesquiterpene lactone, a cyclic ketone and an organic heterotricyclic compound.
135400191	-1.2947307 6.7507663 -4.4808125 1.5616205 -3.1263497 -9.367288 -4.705045 2.9040742 4.155858 1.5386108 2.807287 -5.7466445 -1.5607138 11.501804 1.309227 0.34267318 3.4991314 1.2378776 -14.461274 8.679778 -8.775161 -6.0586953 -4.0792255 -4.9823294 -6.337251 -0.7543038 -0.7130905 6.613036 -3.1189883 -3.3218663 -1.073985 -0.93999106 3.5756395 8.992033 8.664015 2.8293266 -0.53573143 3.170607 -3.3078237 -3.6274748 -1.4659241 3.4410825 1.1947777 -0.86353344 -3.750377 -2.2709975 4.6604905 -0.56810015 -0.6194751 5.7496543 5.3310328 -3.6540973 4.8273926 2.3196962 1.4636629 -0.18244731 -3.2800238 -0.28920716 -5.906685 -0.69330466 1.1531495 -0.36929765 0.031403385 8.372435 -6.4811196 0.12943189 0.71357405 7.303196 1.4928865 -2.5016 -0.6456773 4.8739786 -4.5910482 -2.993082 -0.89207274 -4.262957 -8.74952 10.043607 7.822996 9.696996 -2.0814216 -6.012861 4.191514 6.40495 -1.4892917 -4.8425612 3.5518374 0.9687612 10.032743 -6.4972687 -2.4073615 -2.5583618 -2.3220997 2.9023337 -3.402107 5.166443 2.3138661 -3.475627 -2.6088836 -1.665712 -1.0888841 -4.2844667 -9.705284 -1.7493155 10.211495 -0.41799545 -1.1775279 -4.1159606 -4.33052 6.411851 -6.514066 -3.3197558 0.9299772 -2.713961 10.222964 -5.687794 2.433036 2.031477 5.9024644 7.5671883 3.915686 -0.024421385 -12.884568 -6.6515317 8.829235 -8.386722 14.96925 3.2929764 -2.5180027 6.6805453 5.8068056 0.088513225 -10.570882 7.464293 14.395645 0.88021755 6.730177 -1.7780416 6.2512264 10.654488 -1.9662395 -2.8766081 0.8221494 5.5203323 11.361782 0.037796043 -5.3072624 9.9603 -5.273486 1.1311004 5.0368495 1.2734226 -12.357004 -3.1222558 -0.037601233 -1.5988564 11.739244 1.9363914 4.1919456 -7.50364 -6.923006 0.36494184 -11.112406 0.7339082 -0.52999455 -7.3058987 14.665377 4.070574 -6.7286897 -2.9752443 0.29409945 0.8718122 7.1408505 -2.6937068 1.0250511 -0.5853289 5.019493 8.06692 1.5832505 4.715208 -0.42822033 1.7203065 -5.1202216 -0.22327854 6.578461 -5.450847 -1.0020115 0.87344444 3.672781 -1.1504474 10.442646 5.7115784 2.1102479 -1.3729036 -2.0479546 2.2205138 4.946173 -1.6929296 -2.0562384 0.5735585 2.958029 -6.607811 7.041877 6.6994476 4.8624177 6.737517 1.1027415 -3.5886207 3.5226822 5.6370625 3.7257397 3.0642314 -0.53828216 2.8483827 5.6034207 4.793581 2.1591203 -0.905251 -4.8096995 -2.7343655 0.6111115 -11.753678 -4.3130965 -0.78491586 -7.5534797 -7.35285 -1.6807321 -2.7670305 1.6988384 -1.5657301 0.75479734 5.5772233 3.5326273 1.5760406 -0.74652445 -0.40123805 5.9964066 2.8325422 -1.8707849 -2.6095476 1.0521756 -9.886353 -5.6492677 1.3802953 0.9923598 -2.6354043 4.6956906 -0.5536855 -2.731358 -2.8642912 7.9036193 4.1262374 1.10524 3.1904688 -2.7191062 4.2008834 4.966312 -11.01859 0.33032897 -0.5882893 -3.4326963 -2.1207078 -6.331326 2.359186 -9.153569 -2.8873465 -0.011387955 -0.65734386 4.623353 3.1104655 1.9308101 -1.6416976 -1.8986975 5.4452777 11.054411 -0.76867265 3.1999125 -3.899547 -0.9285031 -5.052092 -6.2636075 -6.3264813 -2.9243677 5.9891825 6.153154 -9.440607 -4.2860484 -0.9497868 7.980453 0.27483115 1.5142071 -7.2539406 13.5927925 -5.0883408 -0.40903258 -8.382035 -0.2901084 -2.477515 3.8544939 3.1386275	7-epi-cylindrospermopsin is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has S configuration). It is a cyanotoxin produced by several species of freshwater cyanobacteria, such as Aphanizomenon ovalisporum. It has a role as a cyanotoxin, a protein synthesis inhibitor, a genotoxin and a hepatotoxic agent. It is an alkaloid, a member of cylindrospermopsins, an organic sulfate, a pyrimidone, a secondary alcohol and a triazaacenaphthylene. It is a tautomer of a 7-epi-cylindrospermopsin zwitterion.
5523	0.6975466 3.7530475 -1.7730312 -1.6547998 -1.0072242 -1.6928517 -4.9807053 0.5405991 -4.25719 4.574505 6.229614 -4.956107 0.18187894 7.437751 3.6475847 0.2978789 4.946659 -0.26624846 -7.045281 4.127211 -2.6532311 -2.4852607 -3.3356795 -2.876962 -1.9099809 1.2363825 -1.4507765 7.761388 -0.05460181 -5.75216 2.3671396 0.7069728 -0.8722011 4.766229 4.846111 0.0601786 -1.0512322 4.918974 -1.2097131 -1.941486 -3.9540794 2.2223413 5.4564776 -4.385281 0.64431673 -1.9591446 3.7693608 -4.0326443 -0.8174412 2.5129402 4.690747 -4.083394 2.5959144 0.052393988 -0.65590227 3.4117906 -1.7364043 0.60975933 -3.466199 -0.60480267 -0.14357832 -1.5983016 -1.5990176 8.539956 -1.0094743 -0.5345801 -0.42944708 -1.1473999 0.28755733 -0.15883656 -2.4566455 0.6033714 -2.0695324 1.2617921 0.98135626 -1.4902853 -0.8258765 8.179035 4.685138 5.0132546 -0.8544452 -1.638758 -0.056659788 3.1765606 1.8683105 -2.905385 2.6802714 -3.2354214 9.23627 -3.1558 0.7053221 -2.335291 -2.1423898 0.54919237 -0.3926487 3.4838965 -2.29467 0.14163183 -1.244106 -0.056639954 -0.7735006 -6.5018854 -4.3306737 -0.010344207 2.9736981 4.079349 -1.2325983 -6.515596 -2.0481055 3.6367774 -3.9514315 -0.80220824 -2.2703342 -2.6487563 6.4386983 -2.918063 1.3435531 1.500304 0.29691562 4.4291964 0.93331516 1.5950773 -2.9495552 0.5906389 6.3294916 -8.633217 5.37368 3.4325285 -0.30152443 4.1222663 3.863781 0.3756408 -9.535872 3.3282325 6.511455 3.5312054 1.3500775 -1.1330135 2.7114716 3.3490984 -3.4825017 0.7910321 -0.79655945 1.3093972 2.8684218 -4.1580935 -2.1130006 2.622526 -3.582067 2.2537854 2.0866117 -2.4286554 -7.5647426 3.3154259 -0.52754104 -1.2795523 2.2481039 -0.06442913 3.4239662 -5.4540806 -2.5395539 -0.48956147 -6.0587854 -1.8272524 0.40267912 -2.5164557 8.566247 5.701268 -2.1472008 -1.0662392 0.570817 1.4262929 3.3025627 0.38964495 0.8290952 -3.167962 1.0751703 2.2516115 -6.5558434 1.2565246 1.9667995 1.0940274 -5.950941 -0.25928557 4.1431723 -1.4105941 -3.6950023 3.1098385 -3.0456738 0.44433895 4.884747 0.54049784 2.0137775 -1.8332965 -0.76031667 -1.0782197 3.3527226 -1.2184839 0.4095728 3.0721922 4.3511744 -2.8700097 2.1256301 2.1438572 3.0639915 1.3646004 0.8890965 0.30763274 0.70400345 4.2135725 -0.82248175 2.2310028 1.2219933 -2.35176 5.0981894 1.188317 -0.504748 1.0982856 -0.716959 0.5867917 3.4632306 -5.9546247 -3.4935918 -2.2471285 -2.9243877 -2.9475327 2.0361917 -1.5879954 0.27473664 -0.08135052 0.8264761 3.088282 2.1511958 -1.3254021 -0.6293237 3.080111 -2.9547389 0.16818559 -0.6671931 -3.5791728 -1.3759246 -2.4582121 -3.055196 0.9155072 -4.9223146 -1.3219143 1.5211377 1.7947088 -3.703215 -0.13964695 2.1350393 1.9213915 3.8867357 2.0886428 -1.889844 1.8717582 2.8034449 -4.239084 0.94033146 -3.8183255 -3.263664 0.25122577 -4.61039 1.4187438 -4.662862 -1.0447409 -0.38989437 -1.5759883 3.1737618 4.4244905 0.03639801 -3.4754922 -0.84246296 6.7685504 7.8818808 -4.8391576 -1.3229289 2.919541 -0.8179976 -4.5142636 -9.102317 -6.4475846 -5.3769097 4.553182 1.3165209 -4.1455946 1.2149727 -2.1335583 5.3896327 2.487824 1.0701351 -0.47723347 7.51207 -0.121649995 0.02879497 -6.87028 1.8849142 0.39112383 1.980845 4.9962363	2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol is a tertiary alcohol that is cyclohexanol substituted at positions 1 and 2 by 3-methoxyphenyl and dimethylaminomethyl groups respectively. It is a tertiary amino compound, a tertiary alcohol and an aromatic ether. It derives from a cyclohexanol.
5284631	7.3403864 10.360894 -0.51758087 -4.1965313 -2.5723324 -4.487609 -10.558216 2.5167181 -6.7636228 8.300308 6.362797 -1.828552 1.1959487 8.19311 1.0522113 0.9093954 9.036568 0.784672 -6.8769417 7.703107 -6.5815926 1.1535604 -4.458545 -7.123762 -5.5015607 -1.7519826 -0.9849118 14.223272 -2.092165 -4.049453 -1.1638205 0.43826374 0.83478177 4.4037733 4.9609213 -0.99542403 5.56904 3.7004342 -0.96277636 -0.9249417 -8.540535 4.5218573 9.739485 -0.17616901 -4.4744873 -5.4347377 9.533073 -6.1752877 -3.8566613 1.0528058 9.330656 -2.2493453 4.8231072 -2.6287012 -0.81643605 2.3698568 -2.746328 -0.037021637 -6.8708386 0.9030904 4.5875673 -3.4202754 -1.8978952 10.124904 0.16641779 5.0097203 -3.4954665 -1.5584307 2.0464475 0.90872854 -4.7235775 7.3051834 -2.9572706 2.2233074 0.55479705 -1.8079242 -5.155016 10.559609 5.602499 5.7947206 -0.70141786 -2.4917312 2.9968934 3.9561696 -1.9156979 -7.478287 5.550479 -4.7626963 16.105705 -3.0704076 0.33296755 -9.724751 -2.927044 4.68174 -3.343937 3.9260776 -1.1409702 -2.0118191 -6.5857263 -0.638679 -0.4699725 -5.723051 -6.700592 -2.4199467 3.3752358 3.6839252 -5.275036 -7.3453727 -0.939469 7.251388 -4.463453 -2.9426768 0.7082348 -1.5367804 7.2270374 -4.697071 1.5010204 2.1811216 3.6193707 4.183271 -0.45476604 -1.3956448 -6.01949 -3.6414702 9.596946 -11.53743 8.479917 5.3887515 1.3922096 5.8074408 5.4556 -0.16412923 -12.059315 6.4233456 6.8881526 4.27066 1.5902845 -3.2665 -1.0415745 3.5420132 -3.7984622 2.7818992 2.2706172 4.178129 9.267777 -6.2034907 -3.954117 7.377171 -6.5685163 4.6947603 7.0465918 -6.8109345 -9.33676 1.153013 -0.84508103 0.38810834 2.1970692 2.2866669 4.4588037 -6.5109935 -4.7848597 -1.2398276 -10.041957 -3.382883 -5.154589 -3.5969164 15.617547 6.5231676 -4.827591 -4.5458226 -1.2243773 -1.5336311 7.0449667 2.1621609 3.54013 -3.8342915 2.7603955 3.856946 -8.027212 2.0391967 7.411898 3.058637 -5.9576616 -0.90708655 4.497494 0.3475148 -5.5342736 1.013809 -3.242461 2.042325 11.063025 2.280719 3.469724 -5.123464 -3.8850365 0.04136938 5.12743 -0.026894834 -0.27706224 4.751758 4.1921425 -8.717445 5.9156246 6.545987 5.278783 4.081202 2.356862 -1.0543412 5.488975 10.346725 1.0293362 3.1485689 -1.7303494 1.771168 4.118838 4.254708 -3.227332 -1.818589 0.73736745 -0.7009347 7.5793076 -10.691085 -5.866928 -5.192413 -7.3798656 -5.029818 2.4223564 -1.4224154 1.857863 0.9612014 3.384749 7.6286135 6.8746643 0.6693809 -0.9707358 5.0962424 -0.5341663 2.518875 -0.3419749 -2.717462 -2.5521572 -7.430405 -4.8342423 0.8013917 -5.916727 -1.9207331 3.6196752 1.6850795 -7.3884683 -1.0093545 1.7160964 10.012444 7.1029882 -2.5802736 -4.058353 5.778861 5.737649 -8.38132 -0.09837858 -4.146955 -6.332889 3.885696 -6.2805076 -0.6564337 -7.7128477 -6.2438397 -5.5242286 -2.6232035 4.3195033 7.164105 0.5442177 -2.6077945 2.5516992 9.075531 13.27362 -8.58468 -1.7639422 -0.52696997 -4.7517104 -5.334109 -10.539055 -11.164842 -9.644926 4.60652 1.0767593 -6.5924263 2.0357463 -6.925385 3.6024518 0.6664854 2.0517106 0.75257695 10.896081 -2.1372514 2.8762 -10.123727 0.81477123 0.68080187 -0.33456475 6.109413	Trospium chloride is an organic chloride salt of trospium. It is an antispasmodic drug used for the treatment of overactive bladder. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an organic chloride salt and a quaternary ammonium salt. It contains a trospium.
10533723	13.583218 18.604761 5.9406633 -13.269131 -11.02062 -26.457855 -13.56096 -0.05464159 1.0300899 18.555952 26.226614 -15.186092 3.1345086 24.22638 14.440772 -13.05209 23.352123 -8.869872 -41.18714 17.354235 -4.690764 -26.812063 -17.115147 -14.571522 -23.346663 3.737064 15.743482 34.2315 -3.6183677 -20.776459 0.06880384 2.1444323 -2.0843263 15.144016 40.16936 7.359467 2.0245602 8.490049 3.2372873 0.29024768 -7.443268 4.751895 8.181983 -6.2401114 -1.4723897 8.771236 -0.40215623 1.1154222 -1.1992816 14.736376 20.34657 -4.598381 9.244958 4.3878007 12.421115 5.1114836 -9.18389 14.492544 -1.8406153 -5.654679 13.445798 -7.2334394 -6.0685377 19.199728 -10.100791 2.1709619 6.419652 8.883237 4.856941 -22.180258 11.880823 3.989048 -27.442421 -0.71949005 -3.7551327 -9.690813 -28.568935 26.038172 10.366266 13.270945 -12.674755 -6.459093 -4.582532 19.830603 5.047016 -4.6864476 -2.5692813 -9.6537 20.45467 -10.311057 1.5900668 -2.1116414 7.580128 6.0117087 -3.247581 0.54715115 7.928732 4.548493 -8.792439 -3.1366606 16.39541 -16.015503 -21.216927 -1.1125779 7.880296 14.650617 -6.2983766 -4.771475 5.148037 8.786238 -12.419663 12.257297 -9.488859 -17.584822 16.979324 -18.590279 -11.369531 14.149789 17.545033 25.104446 20.801594 0.12730291 5.110688 -2.8025875 17.682636 -40.062534 27.292334 13.725631 -16.700922 18.644463 2.3820868 -0.02534581 -27.74792 19.032452 31.382362 2.3583367 5.16422 -5.189329 33.79423 30.665985 -11.120139 1.5698112 4.7261868 9.970099 27.932158 -34.176735 -21.788994 23.429064 -17.814291 -4.5930543 -2.225564 1.3612189 -24.0423 10.461789 11.39076 -4.241581 10.506849 20.13506 31.91907 -14.508329 -27.064157 13.019249 -6.159184 -7.4929643 7.114388 2.4393916 30.619663 23.53233 -17.670168 -2.5539522 7.127815 28.477072 4.3756905 6.432793 -10.612771 2.8640468 18.972548 19.76739 -4.078577 0.41078466 -6.754138 1.9500275 -23.940092 -3.8053722 -0.04640829 -4.878745 -13.811582 -3.7528622 -2.000606 -1.1596301 14.104682 17.721521 10.405342 -1.1245406 13.936217 16.013483 17.636013 -8.014921 12.167833 10.006998 12.57691 4.1692605 7.24407 17.300476 1.0925134 -2.1635437 4.1154013 -9.971611 11.091237 3.6358542 1.0213299 5.9745803 -0.33848166 -8.240455 4.551815 2.552534 3.8141692 -7.669169 5.7624 -3.3613615 3.2536013 4.7707543 -11.6064625 9.991696 -11.821955 -3.8932235 -9.278115 3.8781004 8.330415 12.409824 2.9051082 11.488565 8.047864 -7.670654 -0.69745934 -6.313979 6.5474997 -10.00119 -19.662178 -23.366554 -10.357114 -1.2184721 -4.417363 -6.2973933 2.2285283 12.497708 -3.9458003 -0.08500804 -8.911043 3.3017204 4.607725 8.304418 -5.4477935 4.539253 8.317457 4.4304614 10.520118 -12.727504 -9.014939 -4.29159 -9.966612 -11.449371 -10.333942 -2.0897875 -8.484302 5.037664 19.893131 7.171073 15.8970375 -4.3008885 -3.40212 -5.788691 1.1034653 11.631976 6.1321893 16.933552 -0.52463293 6.6895866 10.20382 0.9070055 -18.85428 11.251113 -4.414113 1.0082095 11.003032 -6.02553 -10.4801445 -1.6023366 21.805723 16.573044 9.179532 -0.14325732 21.579668 2.538144 -2.8548179 -21.37236 -1.5885663 1.3304247 11.519073 8.8381605	Zeaxanthin bis(beta-D-glucoside) is a beta-D-glucoside that is zeaxanthin in which both hydroxy groups have been converted to the corresponding glucosides. It is one of the most polar carotenoids found in nature (solubility in water is 800 ppm, compared with only 12.6 ppm for zeaxanthin itself). It is a beta-D-glucoside and a carotenoid. It derives from a zeaxanthin.
50986092	-0.67690706 4.1619487 -6.2226753 -20.981813 -10.602179 -6.4573555 -9.64738 9.281069 -8.727501 16.30408 17.45575 -15.025674 16.494162 14.235626 12.09901 -15.335783 13.438423 1.5465332 -31.13292 -12.839161 2.0937388 -12.99223 -6.147894 -23.643057 -7.081911 -3.057465 6.9644003 40.189404 -12.565972 -13.903875 -3.0213096 -1.4660122 8.286701 6.617864 19.786198 13.018837 -1.6552397 11.455973 1.6886533 -0.7628063 13.790511 -8.975792 -0.7488206 -20.475481 -15.617772 5.8179097 3.208896 1.4835705 -0.11859064 14.748496 16.680153 -8.721828 20.318346 22.118156 10.762688 -4.7826166 -10.135154 -8.503486 -3.2164226 -15.141043 9.339094 -15.90466 -0.3131175 25.247643 -9.154479 5.9273963 6.709266 -5.9970355 16.799044 1.8322129 13.370437 6.8511767 -24.14764 4.5572677 -8.714097 -0.5689955 -15.985116 10.187272 14.085777 -7.0645223 -13.519761 -1.3299024 -6.651036 10.182392 5.4208455 -0.4843116 0.69204843 -7.7716947 18.96515 -6.4994893 -4.3517246 6.596245 22.161 2.2001793 1.9382957 0.9366572 12.420427 2.2381017 5.9716277 -3.2128196 6.8287234 -7.3360443 -19.70242 -10.898379 -8.939519 12.371778 -1.9133397 -6.119667 13.995221 7.119287 -8.897648 6.173751 -26.572412 -4.578985 -5.778297 -11.327187 -9.1556635 7.011873 12.842791 29.56149 22.028221 4.0481634 19.704145 7.917791 6.8283176 -36.77502 20.49758 19.707241 -6.883714 19.655592 14.631297 -5.3448377 -23.744596 11.53434 23.81058 -2.719357 -4.4953604 7.1315417 42.188503 23.433542 -19.425177 -0.64875925 -5.2773585 17.020733 15.289052 -54.367344 -7.25261 5.2726245 -32.817036 5.3080926 -10.474978 -2.7444122 -40.359333 17.006126 7.2971644 -3.1470854 15.377356 26.293428 34.74277 -17.410515 -34.497585 9.703633 -4.4087305 -22.384 11.129748 -3.1596935 5.766085 26.574392 -15.33551 4.263189 8.276173 22.719135 -0.9352739 9.037433 -12.336349 -7.633381 26.506927 20.828728 -16.126753 -12.701761 3.5142019 -0.15626654 -20.151806 -4.126902 21.350058 4.7299066 -14.736316 3.977512 1.6625847 8.166442 2.1077182 28.174805 9.893293 -8.6284685 0.7170115 3.6506271 16.08911 -0.78097934 6.343982 9.710302 -0.4298702 -1.0478117 12.217038 11.896173 -5.254418 -7.2593246 5.6371264 -9.779027 8.721957 1.3168602 -16.343906 12.075482 2.0070047 -22.313171 11.983715 -6.955443 6.8548584 -0.7255219 18.0001 -6.27533 1.1792383 18.611359 -18.635185 10.777968 -32.079056 13.391529 -4.232618 4.3665957 -0.59238 3.5857978 5.5534253 8.57247 -9.772177 -15.635155 7.43072 4.3989882 6.938526 -12.378311 -9.168077 -18.86926 -3.7390828 7.1643066 -1.0794568 -8.798171 -5.456191 8.666452 1.5577857 -0.09313749 -9.092631 21.01772 6.606809 -0.013908755 2.9858181 3.3739092 2.3581328 -8.967819 13.611942 -15.979043 -6.546549 -9.043837 -3.8358965 -27.168087 -12.960727 3.3348382 -2.5182579 17.831806 8.897458 8.660443 10.248897 -3.0388572 -9.747758 -8.171316 10.5400505 13.724529 2.3333907 13.770418 1.0202323 7.4151726 11.975485 -1.9269491 -29.812134 20.566906 -17.860302 -2.087169 17.967003 -4.900871 -1.0024098 -3.453477 27.036955 17.786596 19.26195 10.321276 15.0978365 5.3340454 -0.50880235 -15.043821 7.238245 9.027059 6.687197 5.54844	2-decaprenyl-6-methoxy-3-methylhydroquinone is a polyprenylhydroquinone in which the polyprenyl substituent is decaprenyl at C-2; additional methyl and methoxy groups are also present at positions C-3 and C-6 respectively. It is a polyprenylhydroquinone and a member of hydroquinones.
11812612	-1.0670378 10.925946 4.3115134 -2.0266619 1.9669161 -21.656387 -2.5214152 1.937392 8.777159 4.4407215 3.8606036 -8.0365095 -7.6520667 9.095255 5.708407 -3.0249717 3.165296 -6.4409194 -23.761805 11.744191 -7.969369 -13.678799 -8.958154 -7.9089713 -9.117919 1.3876705 0.58752847 7.1823277 -0.041296147 -5.8536143 0.26350492 -1.7132295 4.235158 7.350884 13.979486 2.1615303 -3.754468 10.195193 2.1594758 0.65267944 -11.293789 2.4166574 -1.4174094 0.192562 -2.094564 0.34204274 3.3510008 3.6588547 -2.3963854 16.820635 9.740464 -2.7103834 9.096506 2.1855025 11.511889 -0.79699826 -3.7044303 4.9445505 -6.4295726 -0.7896072 2.933018 -5.472464 -0.72045785 3.2693198 -3.7520885 1.1070999 3.6158485 3.9928288 -1.7982596 -5.7382817 0.7720424 3.10939 -5.485104 5.740618 -0.64701444 -7.7205133 -14.460343 12.226432 2.9902215 2.4712243 -5.1707735 -9.729782 -4.5262165 0.95750624 4.2445974 -3.2941027 7.2916584 2.3453364 8.337031 -2.9326813 -0.82724994 -3.528789 -0.86430186 2.4611554 -0.6112895 -4.2402353 8.198652 1.3606602 -2.7681682 -2.5577302 5.5638895 -0.6641886 -12.747215 -1.249575 7.702672 4.231064 0.14202511 -1.722173 4.014636 3.3618448 -8.841603 3.283193 3.031383 -2.6307278 14.082905 -9.354812 -5.036805 3.2462368 9.070937 8.449471 9.889329 2.1998074 -13.244629 -6.4450626 8.611079 -18.038431 14.219293 9.19263 -10.820451 6.084912 -0.732787 0.970171 -11.420297 12.961097 18.31115 6.798494 5.0993776 -7.298722 12.735162 11.871491 -5.9896903 0.23666187 3.4863763 5.291884 23.8202 -7.2187057 -6.47523 15.682805 -11.442998 2.9698887 12.330913 0.6029057 -11.516695 1.307641 -0.5372677 6.428537 16.3483 7.9362297 15.144653 -5.0569916 -15.2426605 1.1092781 -8.86973 -0.8450026 7.322013 -3.2154615 27.88041 8.028169 -10.614438 -3.1605086 7.7106047 8.92776 9.6333685 -5.3915415 0.806199 -0.2630993 14.07438 9.607309 -4.930633 0.5101802 -6.634607 2.0178216 -11.818468 -1.609304 1.7578192 -2.4812512 -0.33586007 -5.844768 1.4157467 -1.760666 8.772019 4.6526465 0.8601899 4.267798 -5.0137777 5.578398 2.9887168 0.32267293 0.29271355 1.0695561 -0.29336658 -5.577778 6.4123006 12.154102 5.54127 -0.9736621 -2.7875373 -0.38894042 2.529851 9.580311 -0.23840225 1.2249426 -7.0622005 -1.3926288 -2.6264422 5.787952 -2.462942 1.0590272 3.5879366 -7.5646625 -0.7497088 -5.700404 -3.1029966 5.3012476 -4.728733 -8.748804 -1.4295497 -0.7986102 5.7751 0.17976741 0.8848216 7.0174613 4.3903613 1.3998612 -3.013328 0.4467758 6.807514 0.7301017 -9.627662 -4.427631 -2.0272143 -5.176448 -2.5635004 -0.6832438 7.555258 1.048952 4.0437827 -5.565388 -4.550579 0.8694336 1.9904307 6.7974386 -2.0113218 2.3251789 2.5414844 5.855607 1.8929939 -15.358467 -5.4132695 -1.0208408 -6.0589333 -6.421287 1.689239 1.6683495 -1.5359595 -5.082511 4.7482443 4.8636136 8.275741 1.3840526 2.4749808 1.1524808 2.5103292 5.0677114 18.879503 10.188603 3.123441 -4.13401 7.175244 4.526656 -2.720196 -7.247852 -1.8978736 2.2503085 10.184996 -8.461795 -3.11115 -4.861366 11.738657 3.1334977 5.540794 -1.8959949 17.077646 -2.8958144 7.310102 -11.492459 -1.2483515 -3.714522 7.828594 4.9651175	4-nitrophenyl beta-lactoside is a disaccharide derivative that is beta-lactose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a glycoside, a C-nitro compound and a disaccharide derivative. It derives from a beta-lactose and a 4-nitrophenol.
90659792	-1.6054084 24.900614 12.231565 -16.147738 0.4786654 -49.783165 -1.9086818 7.222962 12.586065 14.505571 12.290369 -22.371626 -16.781603 6.126139 7.327919 -10.254546 9.899311 -8.63494 -64.24632 24.310879 -22.16778 -40.662308 -24.094515 -31.902163 -21.6207 17.92622 10.286953 27.042421 -6.7638836 -23.295288 8.883118 -16.347755 2.2235553 29.406935 45.353638 12.430903 -18.829319 43.167904 -1.363848 12.1876135 -26.370258 -4.8982997 -1.7414824 -2.042167 -22.845913 -0.25912037 -6.5919294 21.79553 -7.5209956 53.216755 28.631342 0.6924522 30.241032 14.107466 37.1349 -8.582776 -2.5502148 23.317669 -6.3322387 -11.857708 8.722942 -33.998512 7.2254477 35.62377 -4.862925 -0.49472106 12.536011 4.607286 4.060404 -18.392664 0.9922967 7.544275 -31.111227 15.959794 -4.4660316 -10.595114 -36.364304 31.895336 1.9675386 9.962546 -32.767654 -18.93835 -8.933418 19.517452 17.234737 -9.293145 23.065386 11.579834 38.607277 -14.602073 2.926446 8.060337 7.291815 6.9017973 -2.500184 -5.4232106 19.222506 5.289897 3.974408 3.8929625 30.4361 4.7328506 -37.021847 -5.60737 5.654764 14.365977 -4.6775193 7.7530184 7.804082 27.178526 -23.644022 17.577969 -7.496355 -7.2616134 34.08662 -21.579456 -15.092612 20.02946 31.762032 32.384556 35.5604 14.651395 -34.721745 -7.712734 24.020159 -62.20816 44.33768 38.12499 -23.968895 27.359955 18.09023 1.6535606 -36.5907 41.61482 56.2321 1.3119156 14.723416 -2.971908 58.76544 26.537342 -26.872398 0.18533872 9.016192 19.835524 62.967987 -45.477573 -23.945877 51.336494 -37.71633 5.5415945 19.011429 10.153215 -33.109253 14.37714 -5.0624695 16.72478 47.491093 39.57919 64.40639 -11.548701 -54.235332 3.4034839 -27.990692 -13.888001 23.472792 -3.8374338 67.56057 28.67746 -31.727787 12.743839 21.246038 38.05895 16.232859 -5.7896314 -12.955356 0.6089486 55.760906 39.849396 -28.651436 -27.8687 -19.592663 5.396013 -30.692242 7.650072 16.020063 3.0371945 1.3998065 -14.011352 18.813894 14.079395 20.306273 32.39969 2.1059108 9.092343 2.997659 18.540134 9.942358 13.894748 14.9358225 6.083309 -8.076334 -2.112235 17.585274 33.19201 15.182968 -14.925969 -0.98245305 -0.5543097 0.9250548 16.664728 1.1115139 -7.075821 -6.528828 -21.72809 -7.4580607 17.21104 -17.29737 -4.777978 25.708755 -16.713705 -8.456686 10.756813 -10.855698 29.339214 -41.333477 -14.325207 -28.724506 11.294239 -4.783816 26.44282 0.8430927 8.901576 -4.660473 -6.128787 0.796103 0.727026 37.755344 0.4726269 -39.43689 -15.539594 -5.2227798 -6.7912917 4.9608135 -10.875147 25.116562 9.2155285 3.9257045 -18.44405 -14.073709 10.428957 20.065035 6.459353 -13.654059 16.985523 14.911874 8.864059 12.733379 -39.50936 -23.366417 0.73568237 -10.10554 -24.12143 3.60255 -9.537433 13.630959 -8.857752 17.976402 2.3926313 35.923843 -13.895466 -4.7328434 -3.7973332 0.74247 6.634127 34.5692 47.83181 -11.433202 -19.342875 25.570665 7.1029363 -8.705172 -3.1648602 1.4317466 -0.11713615 36.93511 -10.848833 -11.478848 -6.678314 36.409245 15.141205 27.748997 -12.227886 49.57887 -7.5482235 12.617557 -46.010357 0.8741117 -8.67905 26.010862 17.521711	Beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
10793430	-1.3567322 9.734388 1.5985965 -4.8241944 -1.5607436 -17.63409 -7.8204618 -0.5129383 3.9942765 4.400565 6.315209 -9.1942215 -1.4394177 10.701647 5.475624 -1.8661299 7.161895 -2.1771717 -21.74967 10.469517 -5.1359425 -10.914052 -5.4312634 -10.103568 -7.481513 -0.33112043 0.8015519 13.001232 -2.506979 -7.5790787 1.4579926 -4.9119573 1.4222149 9.834388 13.189612 3.2122219 -3.341065 10.325801 2.1810505 0.45492077 -8.244725 3.49719 -0.06737014 -5.546626 -2.1690593 -5.6137867 2.4219472 1.4589508 0.22449054 17.454105 12.144389 -2.298591 8.124645 3.5434663 7.6508164 -0.05366513 -5.433404 0.56741095 -4.4322047 -2.3082829 -1.7017916 -9.553296 -2.4455588 11.335706 -1.8132958 -0.55032647 3.8630612 3.742826 2.12061 -0.77294904 1.0823793 5.375045 -7.404114 4.0777855 -1.9498125 -5.9091516 -17.319061 17.601238 4.493732 10.077873 -4.7214913 -7.15227 -1.8162515 5.3146696 3.9921424 -4.4399905 4.8042974 0.30290505 17.227844 -6.7651634 -1.8760504 -2.1764104 2.120346 3.5285766 -1.0698481 -0.15045932 5.8835473 1.7879674 -1.298392 -2.9948335 6.9714823 -6.394847 -14.625133 -4.031435 6.4913216 4.0241437 0.6469421 -6.6612573 -0.32811245 5.2066956 -5.6663017 -1.0099096 -5.3535028 -2.0225418 12.620047 -6.531493 -1.8794044 3.1114168 8.2247 8.061417 9.549532 0.72526944 -11.170092 -4.2307653 10.416044 -21.358187 17.09712 9.443546 -6.910362 7.9384127 5.995243 1.3953798 -13.397683 12.605986 19.945278 6.7207546 1.2757454 -1.0331913 14.980612 13.472455 -7.806169 -0.6104326 -1.6118909 3.5244985 20.698828 -13.513548 -5.894708 12.141213 -12.382582 3.358237 9.383427 1.4587982 -16.96034 4.858209 -1.3901988 5.02935 14.754118 10.365343 15.348708 -10.020254 -16.82191 1.9849896 -5.656435 -5.9774585 7.92488 -4.148049 26.918001 10.194507 -12.711946 -0.039168335 5.5436316 10.454221 8.355264 0.36913943 -1.8929657 -1.1125298 12.285547 9.703068 -5.2457404 -1.0951023 -1.9167966 0.48790163 -13.692366 -3.208622 5.06261 -3.9421976 -5.490327 -0.41017234 2.2120473 3.0835452 7.493053 6.4005437 2.261815 1.9431485 -2.9471135 2.735062 8.5066595 0.3172195 1.9589489 2.011412 -1.7216469 -5.419111 4.6236143 12.630111 3.2135832 -0.9212836 0.57425296 -0.24080972 4.0386477 8.515982 -0.8559673 0.67385733 -1.9577736 -6.4141493 -0.9567339 5.4460897 -4.607306 1.1468805 6.0472856 -5.0715084 1.7287468 -4.9635973 -4.469713 6.904891 -13.050039 -5.138068 -1.9126099 0.46708047 0.93963736 -0.59880805 7.205761 8.38916 2.9214466 -4.3268576 -1.0397441 2.366503 8.412663 -0.09663455 -9.940744 -5.3705306 -1.8346127 -3.3800437 -3.2528777 -0.8527503 4.7109346 -2.2618308 2.1524484 -3.394452 -4.8014975 -0.27864635 5.737879 5.5241437 -3.292852 0.3212912 3.8831522 4.7736807 2.9667783 -13.738428 -3.3693008 -1.5868841 -3.890842 -7.2026305 -2.9551847 -0.7142739 -1.7712529 -2.466637 2.32379 2.9363947 7.7326016 1.19542 0.8414667 -4.24401 2.5340297 8.51067 15.397957 6.8309546 1.5760493 -1.7742076 5.023317 1.3939346 -9.125573 -5.5539613 -4.5970163 5.2987733 11.251917 -6.1095743 -0.49928373 -4.928275 11.532327 1.9048994 5.6418624 0.5920305 17.491034 -2.939875 5.4314585 -13.587411 2.7450516 -4.663192 4.625466 9.327792	Lucidumoside C is a secoiridoid glycoside isolated from Ligustrum lucidum which has been shown to exhibit antioxidant activity against hemolysis of red blood cells induced by free radicals. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a monosaccharide derivative, a member of catechols, a beta-D-glucoside, a member of pyrans, a monoterpene glycoside, a methyl ester and a secoiridoid glycoside.
9932003	-4.5647573 3.936643 -2.6464374 -4.7772617 0.59981275 -9.411625 -8.044341 1.16482 -3.1876116 2.8168309 11.466138 -10.590565 2.8209987 15.700818 9.951125 -0.9743473 5.5886483 0.9633745 -16.27245 5.7956367 -1.7189245 -5.704383 1.9660903 -9.692339 0.6892877 -2.4365733 -1.5831053 14.4286585 -3.7232509 -2.9883313 0.971981 -0.65724874 5.300177 4.335402 1.6941619 6.564793 0.48813757 2.8414557 1.6926177 -4.0928903 0.27575675 4.635583 -0.78897816 -10.599002 2.3872828 -6.0187783 10.793754 -6.846597 3.2125301 8.422179 9.336507 -2.5551019 5.5839334 6.4300127 -1.2280258 2.0327766 -7.8029995 -6.0982056 -6.156666 -3.786963 -3.941533 -2.7920203 -3.5919297 5.576149 -1.379465 -1.4708581 1.4736817 -1.109834 -0.6396464 7.2539425 5.004556 0.66948426 -2.462142 3.0911756 -3.508691 -3.4950216 -10.748611 13.480562 10.735615 8.263257 -0.30957046 -5.399195 -1.1972897 -0.7470726 1.1480064 -2.0182981 -1.5779686 -6.391168 14.114164 -3.5394304 -3.8017883 -9.027167 2.076684 0.1774974 4.5622935 2.8760102 3.3734992 -0.10075367 -4.438551 -0.5274826 0.26293805 -9.920156 -9.777548 -4.9589477 4.7711506 4.0278535 -1.608044 -8.529592 3.8016272 1.4174889 -5.74308 -3.9663107 -7.489681 -2.3236678 8.962689 -5.8439217 2.3410778 0.081947446 2.2924244 8.68309 5.925537 0.47160292 -2.7782435 -0.14759874 11.253663 -11.845065 7.919093 8.697027 -6.009066 3.1420212 4.6442847 1.7175803 -12.617937 2.0188236 12.207904 6.9925647 -3.6488593 -3.0573034 7.267006 9.680487 -6.372133 -2.2399986 -4.267374 5.73042 13.242746 -14.383169 -2.430413 0.024539448 -10.0285 3.978421 10.254232 -4.953469 -20.186243 5.9108505 -2.612822 4.040026 7.6865 3.210359 3.5166306 -11.545583 -7.0264688 0.3616116 -3.1969075 -4.775784 11.579172 -4.423882 12.887577 8.934505 -4.6993055 -4.7565556 2.4855316 3.9045668 7.179451 -2.1036103 2.652611 -3.9602566 7.2149715 3.368401 -7.3908105 1.4944651 6.9041758 -1.3406494 -11.059181 -4.9817967 6.7619195 -2.2865992 -9.545711 4.300531 -1.3488972 2.3508797 4.845416 -0.77272546 2.6607137 -1.5746671 -7.314601 -1.2755065 5.6201687 -3.9073918 -0.42124534 -0.41147092 3.9744735 -9.637382 3.6989257 3.9448588 0.59866935 -0.118915744 -2.2201705 -2.9955077 7.148094 3.0715802 -4.772776 9.3496685 0.598336 -2.2264187 6.541147 1.7719003 -0.19072324 6.2516217 1.4917622 -4.1703215 4.9561043 -8.773446 -8.77436 -1.1905408 -10.568991 0.19119464 8.993885 -2.5643902 1.5807236 -4.9266176 4.3791203 13.138029 1.1068456 -5.7333336 -3.4928415 0.9295081 -3.4444451 -0.6353147 -1.2407365 -4.9652395 0.1516132 -4.613829 -3.8048358 -1.9650114 1.0633252 -2.234654 4.586079 -1.0876718 -3.7269576 4.2139997 -1.1259359 7.290092 7.0483456 0.01919885 -4.337637 -2.754451 2.7328446 -8.028477 0.9354571 -7.50077 -2.5589387 -8.350325 -8.479192 5.0759463 -8.505028 1.1685747 -1.6898313 3.1910858 0.67538255 6.038817 3.138184 -4.2140355 1.2378341 12.849466 13.272567 -3.121306 5.483966 6.985745 5.016651 -0.4962223 -13.91128 -7.7097707 -10.181232 8.820893 8.010902 -6.1200733 6.6713467 -0.4676825 10.176633 1.7277997 2.236238 2.8660903 10.792456 -2.8015373 3.0489624 -6.462682 1.3132693 -1.1305528 2.9002814 7.542339	Terprenin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2', 3 and 4'' and a prenyloxy group at position 4. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
6497	-1.1882726 0.014696844 -0.65594256 0.2896291 -0.90633464 -1.7972474 -0.5446596 -0.662712 0.48627293 0.60981023 2.8736696 -1.5629725 -0.12136245 2.6819937 1.7067813 -1.2776178 0.27520734 -0.8912163 -3.5408874 2.664786 -1.5390921 -0.75437856 0.5164915 -0.66450185 -1.6156992 -1.3711874 -0.9631195 2.0554073 -1.194895 -0.9724127 -0.03041324 -0.1712153 -0.26220322 3.05494 1.2885859 1.1594552 -1.4004546 1.2482675 0.11947107 -1.6248149 0.31541285 1.7159827 -0.18476564 -0.25046834 -0.417411 -1.3257563 1.8966845 -1.7651169 -0.21396206 2.0782678 0.9980041 -0.3364007 1.5094199 1.2262752 0.0028245524 1.6746073 -1.2505026 -0.2139979 -1.7211955 -1.4801943 0.33896375 -0.43645465 -0.54397446 1.4884264 -2.175674 -0.48835304 0.9607711 0.2274183 0.85552937 0.67421526 -0.13360243 -0.34995174 -0.57988954 0.43917292 -0.72154105 -1.0762364 -2.8838887 2.8140182 1.5021954 3.0545988 -0.26904878 -1.2127877 -0.52132607 1.1262647 0.21316195 -0.7684175 -1.9843999 -0.06492624 3.1749117 -0.42425758 -0.7862198 -0.08406547 -0.08922933 1.4000999 0.08145159 1.1729839 2.5915556 -0.9473469 0.27933848 0.1673626 -0.67305744 -0.63490164 -1.7822077 0.38155487 0.30614477 0.56588733 -0.16828589 -2.7309785 -0.21391064 1.3514173 -2.9296598 -0.12864664 -1.0301015 -0.82542026 0.58457386 0.77702755 0.5738065 1.0518318 -0.20889331 1.2995148 1.5039922 0.2224292 -0.8518324 -1.637608 1.4548229 -2.228224 2.7857056 -0.78810287 -0.94290507 1.6475205 1.4550382 -0.6941298 -1.2843088 2.23388 0.63455653 0.44539967 1.854878 -0.15142089 1.6328635 2.0348864 -1.8055797 0.05583398 -1.5720441 -0.8518365 3.5386684 -1.6316915 -1.8221439 1.935956 -0.522471 -0.29409182 1.622361 -1.2638547 -0.053409025 -0.06340557 -0.024925545 1.1263071 0.9688897 -0.11555182 1.7400846 -1.0943811 -2.0241992 -0.09511391 -1.6060288 1.009414 1.2865344 -1.4957876 3.1794288 2.0171552 -2.9457452 0.24773812 2.6655617 1.6730996 1.0871563 0.3373931 0.339651 -0.23823622 2.3579698 2.2501736 -0.50447035 -0.9622521 -0.05832527 2.1559765 -1.1381601 -0.006111309 0.79788345 0.8110163 -1.1416897 1.3868276 0.58233756 0.19285955 0.7760472 1.2992955 2.0202417 0.13544917 0.82809556 -0.9078184 1.4651945 -0.5896614 0.4310432 -0.07533654 -0.8614275 -1.5823226 2.0722997 2.692191 0.65787023 1.1300136 -0.5295389 0.8532544 0.53827393 2.323719 -1.4415698 -0.015125677 -0.88776636 -0.23625177 0.5701808 0.35157344 -0.5579752 0.81158733 0.18122858 -0.04321883 0.06303692 -0.92862177 -1.2136558 1.0153985 -0.81055653 -1.4080245 0.362964 0.8163361 0.80480206 0.39011836 1.0307609 3.4337275 -0.14527649 -0.30030823 0.37703732 0.41119054 0.33640298 0.41987157 -1.905992 -0.6047377 0.1384274 -0.41790783 -0.4612015 -0.3069045 -1.0202534 0.22453958 2.088815 -0.9242805 -0.9583276 -1.0832326 -0.9251804 0.4318017 2.1339238 0.0866679 -1.0437257 0.52586985 -0.19954942 -1.241447 0.26268518 -0.40550864 -0.46593866 -0.80857635 -0.3200759 0.73832154 0.39378783 -1.6840036 -0.4313557 1.0263618 0.13114595 0.7817645 0.34429914 -1.5670133 0.33834594 2.1432595 2.7115338 -1.1933453 0.23939279 0.052820258 1.9654741 -0.6339159 -2.72205 -0.9177894 -2.6258485 2.636079 3.3711286 -1.8710442 1.7993739 0.3065828 1.816576 0.19885111 2.3785422 -1.553323 2.6175513 -1.5629416 0.26878837 -1.2035732 -1.20995 0.16625506 0.97957885 1.6675539	Dimethyl sulfate is the dimethyl ester of sulfuric acid. It has a role as an alkylating agent and an immunosuppressive agent.
24779266	6.6394453 9.743029 4.5571413 -12.595865 8.066609 -9.032856 -5.164431 10.441278 -9.777327 7.373883 15.0425205 -14.972926 3.5230343 -0.51109576 -1.7614266 -9.345034 -3.3264568 11.270272 -21.739586 0.0049741194 -10.126395 -8.565363 -0.5667297 -22.571499 -8.96149 15.118804 -1.0630693 20.22385 -12.046786 -12.735236 0.96918595 -9.668153 -3.7973788 10.675077 16.307775 12.402284 -8.460814 30.099749 -4.1601133 11.480978 -5.9634943 -16.842382 -4.202881 -7.004134 -21.337896 1.8256994 -0.27587825 3.2519832 -0.9269731 8.703536 16.650146 4.591316 13.55903 7.465757 11.730822 -16.184767 2.0692682 -3.2483587 -2.0218914 -9.028772 -2.2751405 -20.918718 3.8679183 24.434855 11.24838 2.724271 0.19354744 -5.2777867 9.799914 -6.337602 -0.59897137 -1.5436997 -10.295678 12.640517 -2.7592053 4.408519 -6.8975058 12.520035 3.889994 5.361983 -12.02542 -2.2909539 0.43560666 11.91278 2.1032708 -0.67201406 9.378962 7.560293 26.010622 -11.101767 1.9820256 11.316056 13.818211 -4.753857 -2.8647296 -0.44723478 7.3216295 -1.2362022 13.078316 14.985949 11.870025 9.952946 -8.159997 -1.3207525 -20.462582 8.9014225 4.5866413 -2.5698636 9.144499 21.859552 -12.686071 8.262226 -19.626007 -3.1209297 6.4630237 4.9466457 -5.3655434 6.472573 11.869932 17.375174 25.666073 5.027385 -14.527278 0.015157614 9.163729 -37.488445 19.67056 25.042976 2.2465374 16.932335 22.633364 -15.595655 -9.453069 9.798388 14.823154 -2.2349946 10.185725 5.574021 27.596634 1.9050652 -13.552239 3.2678108 0.7238668 8.340101 24.236193 -29.77174 -6.7233777 24.988482 -18.383993 2.1697304 7.682302 1.0552438 -17.249914 4.3183722 -11.054532 9.688777 9.760715 22.89948 31.194836 -2.6469352 -18.89793 7.4181523 -13.816057 -14.771934 18.072947 0.11818645 10.529921 20.000793 -10.53546 15.968663 13.270545 20.396757 -1.6367538 2.364379 -4.730396 -2.143462 31.587517 8.863301 -21.115051 -24.566402 2.0528057 4.7738085 -9.803133 -3.0126917 14.154321 9.097588 -6.074562 2.8309207 9.034049 15.561715 7.086029 28.09274 -4.674011 -2.6414752 -0.7535809 1.8002387 1.774299 13.025063 8.169694 4.1896744 -15.380444 -2.3568492 6.754145 6.158301 7.4376044 -11.030752 0.9769883 -1.0704466 1.8276784 3.547169 -10.860663 -3.1506503 7.896968 -17.542356 -2.7342854 -0.5514762 -10.604023 0.1634776 20.41138 -6.3164825 -6.933776 12.341609 -10.961779 7.626496 -34.83491 1.0699743 -11.427677 -1.0842339 -9.172466 12.357398 4.234612 7.034489 -9.98639 -11.434537 4.247767 1.2421286 24.029514 -1.0452794 -10.833365 0.57247764 -1.0405432 -3.7489154 7.6959414 -7.538213 7.91388 6.486578 3.93036 -3.5232034 -5.7558484 15.619272 9.229709 0.99681276 1.0463225 2.1467836 3.167619 -4.469289 11.0487795 -15.825307 -12.870828 -9.361341 6.0026956 -10.639946 -1.1990889 -10.826525 16.940006 -0.7120532 1.8624558 -12.430304 14.452525 -6.9380336 -10.848961 -5.8234954 6.2005672 2.8600063 5.487701 24.171562 -6.88819 -11.766487 14.3716545 -8.428959 -6.4013605 -4.1971545 -9.64228 -4.0776405 17.267033 7.9379287 5.831133 -5.1436834 11.014702 9.165936 16.396004 6.913575 12.284693 -3.296269 11.784318 -14.348609 4.806213 4.3068323 7.575012 11.401244	1-O-hexadecyl-2-oleoyl-sn-glycero-3-phosphocholine is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and oleoyl respectively. It derives from an oleic acid and a lysophosphatidylcholine O-16:0/0:0.
70678749	-11.976461 12.165832 -10.67285 -10.358438 -7.1834583 -26.549948 -7.128441 5.060154 -5.796053 5.8514524 8.0191145 -28.631935 -0.574097 16.874466 -1.0391817 -3.859136 6.232291 2.0214336 -32.981514 12.870719 -25.964785 -18.842821 -10.003978 -23.057049 -9.331794 4.7319484 6.112684 26.39684 -12.129956 -16.218105 2.823179 -14.026695 5.4260545 20.520151 16.23556 14.1432905 -3.2177587 1.4066455 -10.557564 10.842158 -3.7674675 2.9708972 -2.305038 -11.389629 -19.733925 -13.747194 15.550168 5.7927876 1.947139 22.739693 20.676807 1.0045644 9.685006 13.829082 3.8676195 -1.9466442 1.224946 -1.1066856 -6.814256 -4.996895 -4.825096 -8.18443 7.282165 15.64249 -10.723673 3.6934254 16.961958 13.9480915 -0.11308062 3.6933649 -2.6011517 15.0345545 -19.48179 -4.707977 -3.668026 -12.365015 -22.010412 21.706543 20.174706 25.460264 -6.7692475 -14.954675 0.12222168 16.47105 6.6632953 -9.223166 12.358247 2.2432737 34.526096 -14.5002575 -4.308545 -12.718101 -2.1034396 7.697523 -8.04497 17.129055 3.7695553 6.301653 -14.309061 1.8703761 1.715803 -11.058333 -26.556343 -7.875695 21.708624 -2.666931 -6.189554 -6.7812963 -4.649451 22.731007 -18.90075 -19.278288 -22.100363 -4.967564 23.564798 -12.230449 10.858243 8.903582 13.545765 22.330862 7.6405087 -2.432135 -24.76239 -6.149757 26.021816 -30.750156 36.703648 25.680061 -3.578883 17.859701 28.304642 -3.0982053 -30.506277 17.327463 33.675102 3.7012548 2.8948607 -2.3630013 27.534546 15.388471 -10.855139 -9.966539 -1.7008581 19.057777 35.183758 -21.874763 -7.2227325 18.463963 -23.973604 -3.0073397 15.286038 -10.335626 -44.630207 9.641452 -2.864904 -8.269917 27.350191 9.241178 15.719598 -22.675657 -18.692947 2.9851546 -26.349102 -15.009266 10.993314 -14.905366 43.04066 17.68509 -15.389149 -13.485141 -5.316682 19.60626 21.409826 -3.535176 -3.300334 -18.609846 23.311989 28.024073 -25.376972 -7.855383 12.083326 -1.5158494 -18.652449 -4.4110904 18.453465 -8.226305 -7.751904 15.08058 10.513955 8.755837 24.476051 11.949066 7.6721725 -9.406018 -9.332068 3.3140347 9.901976 5.622453 1.5263484 0.9197998 -2.6230526 -24.128092 11.225796 19.690348 2.000321 2.9477468 8.367101 -7.9400525 11.184484 8.866618 9.956423 6.2327647 6.453488 1.5928557 8.957879 14.729883 -8.689161 4.20157 -1.8003012 -6.646423 10.697709 -25.208502 -17.253286 1.3453972 -31.38919 -6.8921423 5.132823 -4.065436 -12.093371 0.12624818 7.0359907 17.90464 -1.3460352 -6.097012 2.436929 -1.7460012 8.142026 1.404014 0.20465085 -2.9911785 2.041147 -12.985049 -6.770883 -0.36117756 7.1219535 -10.03439 3.0427372 -1.81347 -12.148838 3.3506534 25.530369 19.268196 -1.0499568 10.349363 -15.608553 5.8162794 18.908438 -17.63445 2.1278338 -6.340325 -3.7954204 -15.119103 -21.541245 4.1563053 -16.619236 2.2540748 4.2087417 8.768636 16.285997 6.028908 5.66866 -14.549474 -5.5872045 21.185394 31.50522 -10.503987 5.919548 9.541665 -6.3966894 -10.155035 -32.85305 -11.302039 -15.420884 21.492758 24.435509 -12.750924 -4.115837 3.6401796 26.15226 0.57397026 11.517902 -9.30849 34.833096 -16.454487 -2.445783 -28.085617 6.755798 -4.223514 4.436878 13.007394	Largamide F is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
123932	-2.3721402 1.7509819 -0.9557203 -1.0201393 2.9070234 -7.08183 -3.570619 2.4243207 -0.61981314 1.7950604 3.7590883 -5.155732 -0.5849414 5.3832884 3.5813258 -1.5177588 0.92797834 -0.03128592 -8.317859 3.7978299 -4.563214 -3.1841874 -0.8284713 -5.304033 0.66240215 -0.30956438 -0.75887954 4.925928 -4.023056 -0.8060044 -1.0751266 -0.61540926 1.4781334 3.3976622 0.21415825 3.0868313 -1.0428237 3.4000554 -0.47072282 -0.89626133 -1.2374709 0.21131265 1.23777 -0.97101456 -2.3251812 -1.7943044 4.4545636 -1.8485093 -0.34472564 5.717658 2.0384874 1.731704 3.1818259 3.0258107 -1.7563779 1.4249542 -3.4054048 -1.2679735 -1.9187926 -2.5658746 -1.514809 -0.9817203 0.10182857 1.5154866 -2.0767071 0.48320243 0.43855596 0.42498106 0.4699549 2.3580422 2.1933215 -0.124946535 -0.6243066 0.92413497 -2.3257408 -3.0845659 -4.749072 6.7768183 5.2261724 5.914647 0.75450206 -2.8691778 -0.1793465 1.1355994 0.26138264 -1.1795086 -1.4142613 0.5599433 6.3608956 -1.3733202 -1.0415225 -2.162638 -2.204105 0.8402747 0.6740411 0.13233912 3.126887 -1.4577533 -2.563271 2.2484913 -1.39717 -0.8959124 -4.7894435 -0.38267255 2.4256957 0.7500662 -0.2319118 -3.406221 2.223431 0.81269294 -5.842494 -1.1198475 -1.7879285 -1.5827348 4.0886626 -2.3692358 2.5312061 0.7393953 0.055126034 5.9340115 3.6193895 0.690782 -5.6997867 -3.1221163 4.5528536 -4.616951 4.767618 2.7528718 -1.1351713 1.7103136 3.3672962 -0.6922275 -2.8538916 2.3824937 4.729483 2.1582828 0.7965698 -2.4145482 3.9928172 3.5990322 -3.9495316 -0.24690916 -0.07792068 1.5156692 7.856075 -4.3831506 -3.2244518 3.3179944 -4.4737625 1.687323 6.388973 -2.770403 -3.358337 -0.4963082 -2.3444579 3.1975117 4.9529862 0.98196363 2.2632551 -2.751187 -2.2188387 0.26084316 -3.4060755 -0.71528345 4.043762 -2.066554 6.7781916 1.5942892 -2.0952933 -1.9101391 2.450819 1.852183 4.31524 -1.407885 0.84125555 -0.77143395 5.546702 2.5086727 -4.457817 -1.410297 2.702342 1.6380115 -4.6720886 -1.7021528 4.2887993 1.4717404 -1.457264 0.8586639 0.8781252 1.503178 5.3942666 1.8089703 1.5104425 0.51098 -3.257835 -0.60405046 2.2737217 0.93509 -0.082206696 -1.6984601 -1.9151118 -6.8663383 3.7062356 2.9042044 0.46844107 0.9743883 -1.4612347 0.22798505 2.671063 3.2874897 -2.6688004 2.7492638 -0.25876948 -0.58721364 2.3329866 0.8463341 -1.8659616 -0.057356887 -1.0221777 -2.2565732 -0.38678563 -3.715336 -4.5162377 1.2853214 -4.5332003 -2.776594 1.9310603 0.80120385 0.70158035 -1.1692406 0.8840443 6.4331503 0.25742182 -0.53598535 -1.7230282 0.97042185 2.3133335 0.9818632 -1.7169373 -0.65488374 0.3353081 -2.333104 -0.79887223 0.72954583 1.0604901 -1.112805 3.4455092 -1.7239237 -1.9783993 0.8844236 0.92765546 3.9754164 1.7309395 0.6594128 -3.4383826 -1.1178415 1.5637536 -5.7941437 0.4852834 -2.7397735 0.7050862 -3.1061602 -1.0904443 1.6564039 -2.0498822 -2.2116144 0.6274396 1.4785032 0.8559035 3.6598423 0.34010628 -1.2422973 0.14066967 5.8215423 7.3967214 -0.7128989 1.4526803 0.5256276 2.3211899 -0.9352366 -4.8794837 -5.5073214 -3.3427289 3.5944474 6.7974906 -4.665755 4.1246576 -0.32702982 5.670042 0.62650293 3.9109695 -1.3835 5.674619 -1.6415309 0.9528691 -3.2875178 0.35806593 -1.1938312 2.730207 3.1069725	Dopamine 4-O-sulfate is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is an aryl sulfate, a member of phenols and a primary amino compound. It derives from a dopamine. It is a tautomer of a dopamine 4-O-sulfate zwitterion.
72193675	-3.7353845 4.9780383 -1.3804203 -2.95479 -0.3771131 -15.190922 -4.48802 2.5197737 4.1531034 0.83589333 7.4264035 -10.973402 -3.5373073 15.592301 9.321519 0.10985543 7.279581 -2.9235568 -21.001057 9.157166 -7.00882 -12.31354 -3.2071695 -7.908612 -0.6101794 0.30580044 -0.130465 10.252747 -2.4449418 -3.558663 0.82719004 -1.7053639 5.3394165 6.8941407 7.3652396 4.480672 -1.2354324 4.451551 1.127023 -2.4870915 -4.712412 2.3597155 -2.5253713 -7.6453753 1.9866242 -2.1152172 8.503975 -1.9577619 2.631692 15.457431 8.735034 -0.5042427 5.239749 4.9159074 2.3202658 3.5522468 -7.3129067 -0.7479998 -3.7538369 -2.3787916 -2.448862 -6.499647 -1.2480917 3.7924254 -2.6263323 -1.8898282 3.7368836 4.25664 -3.0588558 3.0743227 4.5659027 0.14468773 -3.976509 1.8939203 -2.7604506 -7.4928856 -12.184374 15.747404 9.032416 9.303069 -1.761137 -6.9772887 -0.94486624 1.0132726 3.489576 -2.5219886 2.3220136 -1.9139453 13.981138 -6.355242 -2.0543916 -8.975814 -1.2875493 0.28240603 1.833626 0.94872344 3.9982622 1.5731864 -5.7635674 0.12985627 3.267673 -9.41783 -12.17655 -2.3888474 10.297026 2.7921703 -1.7649097 -2.331972 2.7353354 -1.5486517 -7.3894176 -0.8129179 -2.025431 -0.562215 12.805873 -7.6851034 -1.2241727 -0.638752 7.126726 10.699325 7.167798 2.2030632 -10.073886 -4.1557913 10.202491 -12.798396 9.75013 8.921575 -10.806247 4.002046 3.0425928 2.7913446 -12.637032 3.9025548 18.790297 7.245363 -0.7494817 -5.2264442 9.004039 12.4451885 -6.3344116 -3.5511181 -1.901278 7.9608994 17.555006 -9.584225 -3.4056535 4.61342 -9.637668 -0.1821936 11.2987 -2.5884798 -18.97507 4.7048817 -4.954098 4.688334 12.216709 4.5034485 4.2397537 -10.651263 -7.5175924 1.2129356 -4.07077 -4.96822 12.353043 -3.5224652 20.43782 6.597148 -3.7326021 -5.240053 1.7258437 6.767611 9.348368 -3.9288862 -0.015908707 -0.041679338 8.632612 5.0271454 -5.61244 3.8031824 0.49727952 -2.4273243 -13.777297 -3.5855598 4.657629 -3.802073 -4.8959703 2.2872212 0.67202306 2.209909 7.872484 1.1643803 1.9091495 2.7572837 -7.1054792 1.3292319 5.5025487 -1.2570312 -1.9643462 -2.5645537 2.4456778 -8.986519 4.4055533 7.0094223 0.18767823 -1.2281799 -2.2598195 -3.2213206 4.4535127 3.3034482 -0.35129035 5.100823 -2.9015872 -0.55940783 2.6778665 4.1190534 -1.6451716 5.2535405 -0.53701174 -6.655456 1.0333906 -9.744349 -5.3221216 0.62931895 -8.49946 -5.294373 5.681651 -1.8812706 3.1331317 -4.2427583 4.8785434 10.415429 4.2546268 -1.9610325 -4.5378585 -1.8761891 1.2628582 1.429406 -4.574667 -6.0932536 -0.8751903 -7.219406 -5.886661 -0.44264427 6.852316 -1.1033896 3.667637 -3.1912894 -3.6531878 0.76221097 2.9605694 7.927364 1.3057094 3.6465046 -2.1529512 1.9539301 3.3290586 -11.153602 0.03183661 -4.715226 -2.4085765 -7.2260323 -4.9944305 5.37633 -8.0185795 -0.7887587 2.4510329 1.4195193 4.2087555 5.3366385 5.8591094 -3.6603386 -2.3055604 12.212911 14.8561125 3.6378012 5.2545824 3.1903453 4.570796 -0.24050188 -9.345526 -7.7484636 -4.444115 7.49997 9.939341 -8.42785 -0.07378936 -0.5274944 12.338022 3.9880772 1.430462 -1.3592116 13.699869 -3.7975159 2.740534 -10.08466 2.0854204 -4.7118464 4.7645454 4.7698894	Quercetin 3-O-alpha-D-rhamnofuranoside is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
71627269	10.445431 29.384365 6.0890584 -13.895183 6.079535 -30.034979 -10.380106 16.807392 -8.4292345 22.225124 31.378456 -22.420122 4.8066654 9.761742 7.856428 -12.209098 12.531197 9.403261 -47.01642 15.923654 -19.929522 -17.757544 -16.864859 -29.265902 -22.494877 16.310274 5.928779 32.13322 -13.662252 -20.045013 1.0250193 -7.57746 -1.401146 20.579954 36.4933 17.43402 1.7176008 33.466705 -0.6508417 11.017389 -9.490441 -14.487397 -8.179785 -9.532503 -30.826563 2.8533154 5.8057103 3.2812126 -6.0956035 16.462337 31.5112 8.055166 22.268663 19.193096 22.200026 -14.818613 0.23663989 0.36606222 -6.7724895 -18.679377 4.0563836 -26.259645 9.25573 34.14544 1.7305174 0.025046296 6.7154064 1.374135 11.37903 -10.007399 5.2881455 2.6213143 -24.740608 13.229567 -1.4568849 7.934148 -19.976395 21.060753 10.947227 8.820326 -14.271417 -7.627874 3.4040716 24.217596 5.194588 -2.7270095 11.272409 5.585289 31.44288 -23.029236 -0.43977898 4.231885 19.973316 -1.3220078 -8.615935 -3.2203689 12.997319 -1.1713123 9.936801 11.73393 16.64946 12.224028 -18.965939 -2.1419342 -13.37024 7.043585 2.2356558 2.5914693 15.073037 32.804752 -23.89867 0.71186423 -26.719942 -9.358546 12.531451 -0.08401066 -13.492307 12.350115 22.57684 26.70217 37.30983 0.73672074 -22.210281 1.1486666 24.331354 -47.99236 40.067104 33.16933 -9.564255 35.06651 27.536533 -12.054257 -22.573597 22.46984 37.51898 -6.353796 14.781273 1.1109227 41.78146 20.46209 -6.8572097 -4.672791 9.67497 22.343708 39.61559 -43.551136 -13.345091 41.067547 -35.386444 2.350027 16.324364 -2.7365942 -35.879253 7.686049 -13.544179 9.483422 19.773088 33.446407 44.093414 -15.508717 -27.533634 8.870161 -25.353695 -16.894594 22.927267 -7.063854 31.955715 27.194954 -19.159376 6.592424 7.4584117 21.369116 10.569589 -1.9287126 1.1576078 -3.336299 41.034267 12.136266 -14.667126 -12.647989 1.5832945 1.9073355 -11.815541 -2.2851915 26.4623 5.661203 -6.58598 -7.0188932 9.912489 9.472988 17.285555 26.558853 3.103297 -7.0132694 -1.3461524 15.632427 9.433345 3.7402024 6.8666973 2.4513288 -9.45406 -8.117906 15.735701 14.829609 8.707006 -6.746423 3.2948449 -10.540303 14.44171 8.332822 -2.072608 7.974983 12.245051 -11.251534 5.768083 6.81762 -5.488618 -0.6150478 21.604397 -8.482738 -9.806284 4.7754807 -16.63259 12.666577 -40.829247 -2.5258934 -17.76245 -1.978727 -6.22211 7.647787 5.755426 14.361112 -9.682656 -12.744516 2.261768 2.7519612 33.020428 -6.6942506 -14.383333 -11.549121 1.8582267 -3.534562 2.0215142 -8.664436 11.324492 6.20337 -0.422664 -9.546402 -9.49889 17.459059 25.96292 9.268486 3.2947695 3.7110145 3.7959826 0.24899125 17.086586 -25.738668 -19.782757 -11.481006 2.5055726 -15.929641 -9.729824 -8.9779215 10.676433 -2.4808626 17.267344 -5.4910574 21.281843 -9.842742 -9.250758 1.9675113 11.685717 0.6366409 17.123426 25.714088 -6.067214 -11.721899 13.192206 -5.808016 -8.218506 1.0924673 -13.666454 2.66827 22.87336 2.3376598 2.2663124 -12.329822 18.643055 6.37916 20.171654 -1.6390238 21.35085 -5.6766915 9.609303 -18.99781 3.6057906 9.052067 8.05705 10.059361	(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
31338	3.1096218 8.390348 -1.2867286 -4.456572 1.3581041 -5.161608 -10.825795 3.6108065 -6.6120553 4.895046 6.841535 -7.466719 0.56204826 7.8815784 1.441048 -2.4181435 7.178176 2.0675917 -8.242769 4.7630696 -4.7488303 0.045716777 -4.7649636 -6.9377146 -0.8552437 -0.4656069 -1.7897145 9.55632 -4.850594 -6.7178764 -0.6982102 -0.7719676 0.61828506 4.2398252 1.777292 1.6773113 2.6461353 6.1336446 -0.9303343 -0.40981978 -5.727271 2.0917218 6.9066367 -4.1391635 -4.3189225 -2.1867604 5.939757 -4.5018473 -2.8945746 1.6279454 6.8066406 -0.24134998 0.9975864 1.0760685 -4.6348557 1.0443227 -2.8205554 -3.8797472 -5.964042 -0.9007791 2.1849818 -2.89033 -0.7532232 7.687953 -0.58042103 2.8081298 -2.4356472 -0.62635064 0.44806492 3.804568 -1.5663913 1.0433769 -3.711119 0.85989475 -0.05217503 -1.5553318 -0.43693244 10.794943 6.3633533 9.234608 -0.696481 -4.6420674 0.743914 3.9246256 -0.75674605 -4.4423504 2.951697 -0.9213921 12.164317 -2.9597404 0.44529444 -5.0815887 -3.1506429 1.8537776 -1.333757 3.9992065 -3.2183194 -0.9176055 -6.752363 1.8795217 -2.6025693 -4.520348 -5.542869 -1.8290275 1.5649911 3.36518 2.2556336 -7.539743 0.15633053 5.0672245 -3.0840368 -2.813416 -5.3448143 -2.1042185 10.483672 -4.5240245 3.6471858 1.095941 1.7162422 6.578729 0.29319414 -0.230503 -7.228279 -0.25868204 9.214748 -8.6798935 6.585839 7.6490493 4.0837364 4.968437 6.1759405 0.23957327 -10.309145 5.430054 7.950769 3.6322827 -2.529011 -1.8879746 3.902207 4.139393 -3.8055508 1.1390244 2.5500445 3.4872842 9.220916 -7.0273623 -4.526838 5.057823 -6.4555593 3.6991322 7.4269753 -4.9163876 -8.617557 1.437854 -3.0661309 1.5538815 3.6312265 3.2397585 5.218396 -6.43076 -2.9925961 -2.3638334 -8.129753 -4.6294093 2.192183 -3.1782935 13.742242 5.2411284 -3.717958 -2.6860561 0.14100939 0.04943923 6.1021414 -0.12437524 2.752888 -3.5686264 5.5885506 1.355865 -9.656304 -1.7663827 7.496382 0.03800333 -7.2788353 -1.4928358 7.010071 2.4618132 -5.952223 3.9844415 -1.6662871 1.2563031 10.737836 -0.80484945 0.78678393 -3.913121 -4.915052 -1.8566126 4.0042644 0.23505597 0.47460905 0.3288978 0.31055003 -8.531342 1.0763458 3.4669907 3.296516 2.3077235 3.7670367 -2.0740738 6.0319695 5.6983466 -1.5355006 5.4386806 2.1013682 -0.42927665 6.1046243 1.338763 -2.825617 -0.25463283 0.27009 -0.56564915 4.9841933 -10.4991045 -8.015866 -4.418163 -10.032344 -1.417836 3.710198 -2.3634925 1.828075 -0.9863511 1.9909185 6.978692 2.39509 -3.3365836 -1.4946429 3.574672 -0.31091076 1.0131431 0.9577105 -3.2858212 0.9835985 -6.258311 -5.4155283 1.2841275 -4.3015633 -5.6333222 3.5735319 1.5129336 -5.7858467 2.6100848 4.7456374 6.4862986 5.6606846 -1.6943873 -4.138261 1.8912344 4.022266 -5.9736943 0.74697 -8.770704 -2.388737 -1.4347575 -7.185147 3.2069993 -4.2823133 -3.5331395 -3.126504 -0.20935419 2.4675057 4.677801 0.3564835 -1.0268885 0.57266545 8.745552 12.542338 -4.669994 -0.6743123 3.3053792 -3.020073 -1.6073092 -9.814248 -9.303074 -6.395657 5.664995 3.697943 -3.2151535 4.6846447 -1.7605349 4.4529214 -0.8326189 3.4765763 0.27397668 10.542174 -1.9741691 2.000117 -7.226329 1.2835224 -0.83136076 0.044685878 6.246436	Anileridine dihydrochloride is a hydrochloride salt prepared from anileridine and 2 equivalents of hydrogen chloride. It has a role as an opioid analgesic. It contains an anileridine(2+).
213013	-2.5725625 7.5972013 -3.4517808 -5.068666 3.4481971 -7.191477 -10.568793 3.7207603 -5.2169933 0.20178013 6.278398 -5.4357452 1.1316584 5.3005166 3.6257157 -1.2261921 2.0639446 1.713119 -10.794798 5.4786935 -6.316021 -2.0129433 0.67042595 -7.521839 1.3135958 -1.6903641 -1.9573147 6.859889 -1.4549875 -5.931751 -2.071558 -1.8334814 5.0954566 4.130077 -0.6438289 7.2379403 4.3676434 2.272097 1.355479 0.17209788 -4.3877997 1.4574664 2.9257627 -4.9926677 -3.5982232 -4.1061244 9.14299 -6.544029 -2.361395 3.4118786 8.01589 1.442104 5.4568753 3.9273286 -1.8296263 -0.22331215 -3.760791 -5.501878 -7.259294 0.26764655 -0.3262272 1.1756884 0.20371944 2.2727113 -2.4530041 4.382697 -0.5888968 1.8006908 -3.4118698 4.8219934 0.9915931 4.6498938 -2.140741 0.16466054 -3.1788661 0.527575 -3.4514265 5.609376 7.9624166 9.782579 2.4216316 -4.12394 2.0784032 0.4294959 -2.9752269 -2.015336 0.66083735 -2.3094184 8.419923 -1.7211221 -2.3121746 -8.84908 -0.8276232 2.8193645 0.9681432 1.7087185 -1.774096 -0.16780783 -9.066636 0.32986355 -2.32516 -2.9213138 -6.3223505 -4.0314007 4.681123 0.60215145 -0.17586935 -4.824122 1.085997 2.8432777 -3.2245383 -6.9963365 -5.013459 -3.75138 5.944125 -4.5717025 5.195768 3.7912822 0.063844755 5.6859922 1.8467534 -5.0328336 -5.5076118 -1.424115 9.427829 -4.8105683 6.374793 5.307942 0.78185076 0.23301613 6.460373 -0.2846508 -9.259861 5.344716 7.1756835 4.2252274 -4.131826 -7.5689096 1.3823855 5.6180835 0.51677537 -1.0110393 -0.556868 2.88127 9.538243 -9.551632 -3.052506 2.732517 -8.097417 0.80611116 11.409382 -6.228491 -11.026557 2.049881 -0.39794785 -1.9475667 4.3482404 -1.8982143 -1.0555792 -8.893278 -0.3711375 -2.2137482 -6.631794 -1.8539872 5.868156 -4.8886046 13.650171 4.450678 -3.9469423 -4.3371987 -2.3664277 -3.464133 8.664017 -2.5393035 5.5757513 -5.925574 3.7019382 -3.211908 -6.63428 -0.5229668 9.723321 -0.44469452 -4.8132734 -1.5920262 5.2623315 1.957935 -9.296677 4.1846013 -3.7111263 -0.847882 10.750276 -3.0839615 -1.137433 -3.2903814 -7.223767 -3.9833965 3.3546727 -2.1577587 -1.2308079 -2.4701974 2.2837086 -12.53149 2.2101831 3.018495 0.7007243 2.8014586 0.35800818 -2.0485108 8.5508175 2.786397 -3.2581582 10.464061 4.3575783 3.4737995 7.127886 2.144366 -4.460847 2.0257046 -2.390378 -2.8094156 4.2413716 -11.397404 -8.640791 -3.8243942 -6.8224483 2.817029 8.791837 -6.865815 3.1200867 -4.5856695 1.2961203 10.779271 3.0567515 -2.7154791 -2.5302818 1.5505455 -1.9017644 0.15335837 0.85067064 1.5846052 0.15965758 -6.9999824 -4.49902 2.2618337 -2.128035 -4.2975693 6.702159 0.22082002 -6.7806354 2.1119869 2.62598 6.3344984 6.1709375 -3.3895438 -6.501428 -0.84271973 5.929589 -3.2865763 1.6308323 -8.06128 -1.4456582 -1.9633944 -6.1998167 5.3140435 -7.6581364 -2.550598 -2.9132247 2.434289 0.99351454 5.303177 3.439021 -2.364472 3.0090787 10.292402 12.725716 -7.883661 3.9461308 7.114545 -1.3650146 0.52818775 -9.258252 -9.238388 -4.093908 8.71576 2.4261928 -1.1297202 5.9619184 -2.6158903 3.4554589 -3.513987 2.7396324 2.9104953 4.7241197 -5.04902 4.070426 -3.1512363 2.8008995 3.5950303 -0.45176345 4.3465266	Boscalid is a pyridinecarboxamide obtained by formal condensation of the carboxy group of 2-chloronicotinic acid with the amino group of 4'-chlorobiphenyl-2-amine. A fungicide active against a broad range of fungal pathogens including Botrytis spp., Alternaria spp. and Sclerotinia spp. for use on a wide range of crops including fruit, vegetables and ornamentals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a member of biphenyls, a pyridinecarboxamide, a member of monochlorobenzenes and an anilide fungicide. It derives from a nicotinic acid.
91820072	-2.9254909 1.6626877 -2.200945 -1.315382 1.5373095 -8.324678 -5.339824 1.8314129 0.31794095 1.3173894 5.7621117 -7.4461594 -0.22849792 11.030626 6.9284244 1.6403913 4.711105 1.117783 -10.903691 5.5941663 -1.8077769 -7.021989 -3.5233161 -5.3528256 0.03447269 0.9831418 -2.2954235 9.398061 0.6061949 -1.5790445 3.680982 -3.7647743 5.7974553 4.9072127 1.9540836 2.2186296 -0.06713605 3.4796002 -1.5764024 -4.559705 -6.137804 2.2976725 2.5932605 -3.2094202 3.4982872 -5.6331997 7.9078155 -4.301968 0.4505067 7.5050917 5.6502724 -2.925963 5.5863066 2.8649266 0.2828309 3.363719 -8.514231 -0.32698062 -3.0805423 -0.17104226 -1.0656835 -3.503013 -4.480408 3.9535215 -0.32730696 -3.0693352 2.7311907 2.7854567 -1.2050518 0.984118 1.8395345 -0.2924706 1.1475272 1.1444557 -0.3416354 -4.2576714 -9.0181675 11.802926 8.042855 3.2536316 1.2165276 -3.244769 1.476787 0.72942775 0.5145855 -3.4722197 2.0976586 -5.6920443 11.68595 -3.9032571 -1.2494617 -5.456058 -2.1382124 -1.1441998 -2.3097727 0.6774486 1.0369139 1.6357524 -5.030473 -1.4795758 2.1122081 -8.33044 -9.307121 -3.6758714 8.339493 2.911173 -1.7783489 -4.2164083 2.9837985 1.3902997 -3.8422387 -1.4113823 -0.41987243 -1.0677584 10.094336 -6.556115 -0.5933696 -0.5419861 4.916172 7.0055585 3.499924 1.3112731 -4.3011203 -0.80564034 9.199742 -10.104375 6.189021 8.260444 -4.6849375 1.9912437 -0.23689803 2.4240172 -8.520806 0.08057297 11.325989 8.395127 1.116512 -3.5765982 4.36534 7.2819057 -1.9950614 -0.23906957 0.6430377 4.2439046 7.1615834 -5.9693527 -1.4773203 -0.47276333 -8.638995 0.61859226 5.6513276 -2.3732183 -11.8012705 1.8538436 -1.5998899 2.637044 7.9563594 -1.3385022 0.40610975 -7.511429 -5.0156164 -0.20335765 -1.5711524 -3.29147 4.901385 -1.89101 11.259631 3.8456278 -2.8674355 -6.7183766 -0.8971744 2.6046896 6.9353547 -2.384187 -0.48089784 -1.876638 2.9827948 3.6320999 -3.830189 5.450297 0.7249652 -0.47575477 -10.59926 -3.0731692 3.6524997 -1.2135173 -2.8686264 0.105857454 0.29067177 2.4688213 5.6198373 -2.9266853 0.45007148 2.3106008 -5.5714736 -0.36086306 5.555324 -2.444396 -0.028155152 0.05268973 3.4002094 -6.266626 2.5171282 4.129589 1.2368191 -1.1008594 -1.8313863 -1.9940118 2.9992437 2.5267172 0.5636083 3.5193102 0.8398517 -4.4953585 4.049773 3.546627 -0.03851068 1.2087572 -3.3708112 -3.157958 5.233163 -8.744083 -6.879311 -2.480392 -4.092328 -4.119129 3.5201466 -2.2307343 1.3563002 -4.1233044 4.3414125 5.568236 5.5869403 -0.1545861 -2.5525799 1.2488995 -2.7441058 3.393569 -2.9454384 -3.635368 -0.7832962 -8.02717 -7.590284 1.9675965 1.8641043 -2.8695226 4.0524673 0.2953939 -4.872185 -1.1188015 3.513623 8.626297 2.5691478 4.025083 -3.9343326 0.105321616 4.1708865 -6.5689197 -2.0827942 -5.460924 -2.2513452 -5.616533 -4.1031194 2.997044 -9.546831 -1.9628745 -2.128618 1.436026 1.238318 5.542783 1.7262014 -4.6360297 0.16447026 9.48669 10.706237 -4.16932 3.2057822 5.0918493 -0.59062016 -0.20632537 -10.63533 -5.936857 -4.0586705 8.178095 5.8863683 -6.5411553 0.07392183 -2.6743886 8.482018 1.9760935 -0.10671651 0.38991588 8.085021 -1.3275509 3.190504 -6.548539 2.5032694 -5.3890758 2.043053 5.281458	(3R,4R)-2'-hydroxy-4',5'-methylenedioxyisoflavan-4,7-diol is a member of the class of hydroxyisoflavans that is isoflavan-4,7-diol which is substituted by a hydroxy group at the 2' position and by a methylenedioxy group at the 4'-5' positions (the R,R stereoisomer). It is a member of hydroxyisoflavans and a member of benzodioxoles.
91850034	-2.6896937 12.956711 7.644087 0.30276 1.6569746 -33.050896 3.1266258 -1.0999335 20.57998 6.045304 -2.287265 -9.17619 -16.17249 13.484135 8.4125 -4.0740156 8.5690565 -12.873867 -39.99082 18.365826 -8.787728 -23.18594 -17.387613 -8.100898 -16.013536 4.655945 2.865313 8.969656 3.0171354 -8.681067 3.063728 -1.7236602 5.5873337 13.995578 28.66569 -0.8778778 -7.8835273 15.746312 3.5556378 -0.3619887 -19.604696 5.0157247 -3.4139254 2.452864 -4.560545 1.2121763 -1.3088721 10.775768 -1.5038643 33.66485 10.747523 -4.6307144 15.440313 0.48435876 23.93942 1.1050854 -6.6514606 14.458689 -5.823729 -2.8894784 6.223374 -12.425829 0.39660773 9.016323 -8.640255 -1.598308 5.3925166 7.303759 -2.7161481 -13.71903 1.4456663 7.8082533 -12.932539 8.026142 1.8651206 -10.097152 -25.197252 19.344828 -3.1609473 3.1795998 -12.082049 -11.845342 -7.632549 3.6925163 7.314829 -1.9055115 15.766445 4.3564544 11.363646 -6.454066 -1.0230198 -2.1052527 -0.79807246 3.1262789 -1.2382528 -8.855457 13.673931 5.8257203 0.11302963 -5.785543 14.381726 -0.74831736 -21.895544 -0.34441686 15.949617 7.662107 0.469482 4.3173127 3.4683278 5.487383 -10.7819395 10.428204 8.74571 -4.557812 23.736464 -15.395119 -7.834962 6.901293 17.240334 12.332828 16.134705 4.8548956 -20.20548 -6.0142255 8.272064 -31.518799 23.790668 12.252064 -20.505894 12.490822 -0.99767196 5.8571315 -16.935495 23.699913 35.242687 8.118796 10.171102 -5.0629134 22.170767 21.411123 -13.753377 1.0902629 7.3802075 5.5721183 35.684307 -9.674809 -13.597404 24.766981 -20.224846 4.473467 16.49392 6.3231206 -15.059722 5.196249 -1.2419413 11.450564 29.232285 15.54219 30.37216 -7.080492 -27.864786 2.470457 -12.556898 -0.9567382 9.401185 -3.801395 46.34243 10.894304 -14.79101 -0.4418069 12.769398 17.543377 12.963262 -5.2637386 -4.695206 2.9810061 18.891872 17.770697 -3.9684606 -0.7516705 -18.132822 3.773522 -16.2594 -0.5965408 2.230714 -6.7272873 7.244303 -14.6422 4.431383 -2.8824897 10.426669 8.720496 3.1512558 11.225375 1.2197751 13.219006 2.0483794 1.7936804 2.9016168 3.1102188 2.5319216 -1.6618793 8.968923 20.492563 9.378408 -1.8482678 -5.5534916 0.6227642 -0.6712803 13.658734 4.1079035 -3.4390397 -13.677925 -6.5420313 -9.233347 12.966498 -3.1905043 1.3312534 8.251583 -11.952415 -4.3009114 -4.23297 0.5351675 15.308934 -5.6258144 -16.879444 -15.878169 3.0745993 9.115468 5.502644 1.5886772 3.8464062 6.0342016 4.2547913 -5.0470657 1.2522507 19.479858 -0.6645915 -21.508745 -9.736242 -7.1974154 -4.6580057 -2.2563853 -1.8629543 14.624759 4.683191 1.7808044 -11.845573 -3.3336744 -3.4510589 4.8299494 5.3924637 -11.159093 9.249749 12.669143 14.96163 -0.73913896 -24.457254 -12.041728 6.379915 -12.980026 -9.567588 5.0156417 -0.46873212 3.1973424 -7.308715 12.483885 6.82821 14.005781 -1.7325774 1.3151188 2.1807783 0.670077 0.34618935 25.04223 24.677977 -1.1032424 -11.327438 11.395893 9.9060545 3.0848105 -6.5374656 2.097842 -0.8961874 15.874071 -14.141186 -10.028106 -8.092989 19.449703 6.37577 5.08833 -8.460778 28.25028 -1.3837582 7.647569 -21.905687 -3.0055037 -6.6109314 12.81701 6.2464805	Alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)[alpha-D-Manp-(1->3)]-D-Manp is a mannotetraose that that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-D-mannopyranose joined in sequence by (1->3)-glycosidic bonds and in which the hydroxy group at position 3 of the D-mannopyranose group bat the reducing end has been glycosylated at position 3 by an alpha-D-mannopyranosyl group.
10953212	-4.5791717 4.4676313 -5.527026 -2.334289 -2.6374018 -9.336467 -2.180633 7.6186194 1.801679 3.624626 0.82401633 -8.733042 -0.38547745 10.116255 5.755187 -1.4071438 8.271222 -2.1245642 -22.957226 7.493026 -11.384346 -8.759177 -5.7333755 -10.222946 -6.817395 3.5299077 -2.6065283 9.254013 0.41021767 -6.4378166 -0.6070142 -4.007145 9.243272 12.999826 10.3175745 4.8864036 -1.9005644 6.955353 1.6485049 -2.322075 -3.701858 -2.0453093 -5.4937277 -8.218432 -3.9442787 -2.264855 6.9138103 0.21334012 -0.37281045 8.061487 7.726364 -6.9522176 7.1335726 9.852149 3.845484 0.31798187 -3.5553572 -2.4802766 -6.4485226 -3.2678158 0.31006193 0.35913044 1.5420499 5.0221615 -5.4563932 -0.17385337 2.8779478 5.087466 -3.316554 1.9529061 0.99508685 6.565129 -12.378027 -2.7919314 -2.2610378 -2.5960124 -6.837455 7.894314 15.252591 11.447327 -1.8719217 -8.729369 -1.2715399 8.523861 1.5472023 -6.785868 3.7898326 1.8229072 10.282742 -4.716409 -1.1783234 -3.109877 -1.4990484 -1.2251656 -4.1150684 6.186007 0.7041245 -5.159453 -3.1548667 -0.5689807 5.4736567 -5.0997458 -13.205451 -4.8852363 11.847513 -0.0113346875 5.879429 -2.485268 -1.963878 8.401333 -6.95369 -1.8988855 -5.002206 -2.415079 16.59424 -5.2942953 3.471617 0.28583097 9.511647 11.527656 5.1326976 -3.6553416 -16.805735 -3.8753896 10.860808 -14.985145 16.551018 7.0712147 -4.7336445 12.712543 9.054963 -5.8420653 -18.695591 9.883645 21.561346 5.6718974 4.181946 -6.8044763 16.705458 13.672557 -4.0414577 -6.0837855 1.132889 10.2655 13.915108 -5.6301575 -7.743474 14.193558 -13.521958 0.747501 7.1438985 -0.23942742 -24.437365 -0.35660022 -2.734521 -1.4190698 17.020418 2.7849908 2.6290412 -10.897218 -5.9956985 -3.0838754 -11.279778 -2.1899889 4.7938437 -10.519238 18.909756 9.048894 -6.6704373 -2.3564847 -2.4051154 1.0930023 12.700565 -8.514187 7.6341977 -3.8673697 5.504107 5.8452 -1.8655806 4.6278915 2.763434 -4.125415 -4.8582563 -4.3062997 10.648491 -6.20739 -7.81156 5.109276 3.4388819 0.10787169 16.799246 3.1140957 -0.45659518 -0.97275054 -8.312837 4.070132 8.476817 -3.9225898 2.2078948 -1.2572889 3.0177286 -11.68451 11.498596 9.129561 1.915507 0.80971384 0.62407136 -4.839359 3.8272443 6.1071515 -4.109277 12.372355 3.4698584 0.11646157 14.394551 3.051572 -0.5064536 4.474567 -1.068329 1.6415471 8.282083 -17.774963 -6.1250567 3.3261778 -13.280884 -5.6106215 3.106713 -9.791863 4.590981 -6.7594714 3.728764 7.1181445 0.9357422 1.9142904 -0.21351263 0.76761484 5.925138 2.981363 1.1958303 0.6515702 8.939919 -13.03171 -8.763228 3.9813063 1.9711864 -5.6139555 6.5508304 0.5458587 -4.019513 2.0259695 11.990122 4.840256 6.2391815 7.6943455 -3.2736306 6.983542 6.9967666 -17.569702 3.554416 -5.3064866 -3.2307343 -5.257089 -6.615769 2.0393724 -11.647609 -1.7167172 0.74310553 3.1909328 8.67728 1.966795 1.8639708 -1.6106384 3.1683917 16.452322 16.823454 -6.5582356 4.985214 4.0413356 -4.96884 -5.558894 -11.11418 -11.319826 -10.3481865 3.2790892 9.693378 -12.698645 -4.4032316 -1.9627432 9.375253 -4.4760375 5.9869723 -7.111538 18.398596 -8.993225 3.3498738 -13.390881 6.1746974 1.9498601 7.4811244 3.100488	Massadine is an alkaloid isolated from Stylissa massa. It has a role as an EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor, an animal metabolite and a marine metabolite. It is a member of guanidines, an alkaloid, a pyrrolecarboxamide and an organobromine compound. It is a conjugate base of a massadine(2+).
129011053	-6.5901856 11.037935 2.5035324 -2.8858526 1.4842604 -30.265852 2.9417186 1.0110178 12.671602 9.235462 5.811018 -6.8158727 -14.390787 13.324079 9.41016 -4.9063168 12.271287 -12.941768 -42.75848 17.978418 -13.009459 -26.889086 -15.9492 -8.353209 -16.914534 4.280193 3.6237874 13.7073555 1.4700183 -12.600375 4.2582316 -4.9020348 2.2357492 17.331488 32.923023 6.039736 -7.7888365 20.899061 1.2392238 3.3624663 -16.612099 1.8797878 -3.2717085 -0.42942727 -7.34768 -2.8166668 -0.14010257 7.269982 -0.4895537 35.197838 15.060545 -4.4299874 19.883694 0.58637923 26.172016 2.2939143 -8.779844 14.996643 -8.592487 -1.1552448 5.776441 -11.0264635 2.1641312 13.500023 -10.578922 3.056492 8.302617 9.757547 4.1751313 -16.12667 1.1164048 7.7756443 -21.772728 9.536007 -2.9926565 -9.474698 -31.096022 19.56719 0.94201064 10.850284 -23.684324 -11.797943 -6.1407037 8.160972 10.234527 -6.198001 8.45504 0.33967134 15.319698 -6.960043 -5.5321174 4.092593 1.9218615 7.070577 -6.0908914 -7.6430864 11.791994 2.079142 5.265013 -4.439253 18.083458 -3.8462112 -20.671574 -1.890972 12.589473 8.557725 -2.5359027 -4.263549 2.937328 9.69922 -17.826412 9.22589 -0.58509517 -3.3881295 20.768705 -14.436195 -4.971218 11.259593 16.589457 13.159471 18.71376 6.7801137 -16.00103 -8.1582155 13.526499 -39.025963 32.76689 11.49816 -22.107557 12.568629 4.2871704 2.3155322 -23.118484 30.82538 32.082794 5.782973 7.657697 -8.207271 26.752771 24.736393 -10.931187 -1.7401383 2.4664538 9.19022 34.298897 -13.704518 -13.527371 30.311546 -24.016901 0.9852527 14.918942 6.958519 -15.7223 8.538471 -2.0398138 7.742831 29.051857 14.47626 34.100117 -11.18651 -33.40057 5.449343 -14.327812 0.13874623 13.905231 -2.8905423 42.05322 19.674753 -21.185694 -2.1601193 14.970764 23.133125 8.962611 -1.6550545 -5.2758026 -2.4047718 22.183435 19.022932 -8.7683735 -9.931384 -15.183644 2.197654 -16.388306 0.5348056 1.8881843 -7.371055 -0.9530924 -11.587424 6.990396 -0.12878866 11.472943 12.111893 6.143075 10.216 1.7358485 9.071699 4.848765 1.7905883 6.53876 5.057986 -2.977166 -3.4760592 11.9796505 25.15141 8.054671 -1.2385058 -3.8951705 4.1717315 0.5616786 10.670779 -0.10680445 -5.6971564 -8.109785 -11.745647 -8.194557 10.958445 -0.3321751 -0.360096 7.1107364 -9.958025 -4.8277736 3.2329426 -3.7748008 15.212124 -10.529967 -12.075913 -17.016218 4.9136696 3.1104853 9.132176 -1.9718642 4.2491455 1.2138793 0.3335309 -4.2039447 1.6535263 17.493042 -4.778209 -24.01577 -9.618218 -6.2140317 -1.426567 0.7252313 -7.168133 13.9370985 6.3150396 3.3309593 -11.445745 -5.91175 -2.118341 7.8864884 4.48858 -7.1115255 11.720724 10.001535 9.647777 5.141599 -24.730917 -8.5901165 7.73219 -11.914794 -8.716882 -0.39341557 -7.994728 4.027644 -5.700104 12.9166355 8.188455 20.093576 -1.4199171 -0.47977126 -4.355661 4.572016 1.0381268 19.570349 20.632566 -1.8139715 -8.432688 15.552497 9.85489 -7.5667133 -4.898607 1.5084171 4.9017973 16.972666 -11.569127 -8.277975 -7.872591 21.002197 8.073331 8.74583 -10.25893 26.188574 -4.159877 4.90596 -22.1722 -4.45733 -5.753925 11.470691 6.4192863	Alpha-D-Manp-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of an alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a tetrasaccharide derivative.
122209990	4.9420385 4.17319 -3.0346172 -3.739851 -6.01879 -3.144964 -5.4459414 -3.3231118 1.7164143 6.0649385 5.426353 -5.5021563 -2.778461 13.843658 1.5329396 2.3869193 10.536857 -2.847702 -9.081366 6.138728 -5.5367503 -9.496555 -9.797568 -0.15703198 -7.4539466 1.8171533 0.25908205 14.548889 0.055543125 -6.0454154 4.1648846 0.6023709 -3.552437 5.650039 12.994417 -0.9935688 -1.7608474 5.8565593 -7.1109834 -1.130752 -6.470373 3.5498579 11.16322 -3.0722947 -0.024589071 -4.5360947 3.3416286 -2.292724 -1.3965608 6.7393355 6.9094644 -5.3324275 3.474434 -2.2854035 1.8058082 7.5362225 -0.59878993 7.5201225 -2.234455 1.0972785 4.8106217 -6.2506647 -3.2057571 12.733916 -3.5993984 -2.0201588 2.7542126 5.3549743 1.3263273 -4.273948 -5.0140157 3.637681 -7.4056435 -2.831138 4.4035354 -4.8417063 -2.8258655 10.469809 5.385818 6.9195356 -4.687768 -0.51669145 -0.0234164 8.884746 3.2344317 -8.241277 5.365013 -6.431084 13.748897 -6.196743 2.0202072 -1.2503463 -3.6550915 1.3115032 -4.4491057 7.3773475 -2.0400822 3.307174 -4.3479643 -1.7817627 4.1113377 -11.785544 -8.901581 1.0159783 7.387496 3.8489273 -6.35728 -7.450306 -6.5857816 7.593883 -6.2839465 1.5692251 3.2593555 -1.3785918 9.395309 -7.2746043 1.2918986 0.8964968 5.27994 6.913119 0.06856659 4.192652 -2.8738782 -0.31410453 7.635173 -12.051272 10.470027 4.121246 -4.053039 7.831768 4.6378675 1.4995121 -14.044853 3.4989548 10.45731 2.5847547 5.5626106 4.1991534 9.83199 8.017688 -6.300792 0.29171836 -2.605094 2.630339 -0.746386 -5.2682757 -6.522006 5.9944086 -4.7773314 0.17842647 -5.5613337 -1.0975702 -8.959297 4.058591 4.4986534 -4.294396 5.414364 4.343831 4.786298 -5.5553713 -6.030739 1.1910503 -6.3383026 -3.053215 -9.8506 -1.8641169 9.194083 3.686236 -4.4187355 -2.831744 -1.312561 5.4991326 1.5792384 1.4713433 -5.8407826 -4.082806 -0.839375 8.859154 -2.559517 1.9097713 -2.8690512 4.741981 -6.552347 -0.3087972 3.2108154 -2.7574682 -3.2029073 2.998203 1.7131182 2.714571 6.390025 6.1848874 4.6206203 -5.8439603 4.1557364 -0.06513114 5.151062 -0.7696246 4.162626 5.5191092 4.335391 1.9738407 4.405441 7.190586 4.2773986 4.298724 3.0129704 -1.2517241 1.1380553 5.3259006 2.2534711 -3.073917 -4.0810103 -5.033405 1.6737562 3.2145977 2.729181 -2.5745833 -2.2705157 1.7520294 3.8471086 -6.376966 -3.082147 0.1343623 -1.4841639 -5.6693583 -2.7267296 0.07482436 -0.9712353 5.351337 0.70888317 -0.47076768 5.3488426 -2.4411516 2.53209 1.6983573 0.83553696 1.4291553 -0.84537375 -8.346788 -5.3411818 -1.3099462 -3.507056 2.7347767 -4.7082562 -1.7805395 -1.2225314 5.1857724 -1.7955092 -6.8486533 3.2498698 1.4131376 -1.1318808 5.5176773 0.11121774 5.9468794 4.9104896 -2.8121147 1.2538297 2.2473319 -8.0878315 2.4878404 -6.2508345 -1.0672994 -7.2385583 -2.4314976 1.2892641 -2.5992901 4.528367 0.61294264 -1.1306199 -4.3449445 -5.636778 5.5922546 6.1691866 -4.9667516 -1.4518766 0.2898776 -3.609274 -6.5493064 -11.976113 -3.6786025 -1.4466043 4.5836654 0.16868544 -8.23052 -11.01462 -1.6751105 9.775359 4.101109 0.35200518 -3.6652617 12.855041 -1.5779467 -5.107394 -12.897353 0.9165076 -3.719608 -1.2935144 6.5320487	Sesterfisherol is a tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is a sesterterpenoid, a carbopolycyclic compound and a tertiary allylic alcohol.
24778699	7.3142877 12.734764 4.804846 -11.972223 5.18533 -11.223709 -7.433457 8.744535 -11.497718 9.511765 18.793413 -13.897659 5.754404 0.74671423 -0.307111 -9.230692 0.9881096 11.566287 -23.279922 1.693791 -7.5674667 -7.6609297 0.075243264 -19.98789 -10.164707 12.95604 -0.057042472 20.944408 -11.731746 -13.999985 0.35612306 -11.121268 -5.569324 9.806493 19.391455 13.163024 -5.8856006 27.196205 -2.0570757 11.956379 -3.7706397 -15.816052 -4.73737 -7.4272575 -20.962141 3.1239374 0.45620963 3.7977514 -2.5517657 7.878554 18.028849 6.0511217 14.4028845 8.561472 11.500319 -14.869426 0.97684187 -2.2253156 -2.55905 -8.927608 -1.174175 -20.66798 2.8588402 24.260298 8.532446 3.665097 2.1001832 -3.9776924 11.310934 -9.713667 1.6182157 -1.0285219 -11.425366 10.409119 -2.6077275 4.988427 -9.145121 13.688317 5.4358664 6.799088 -10.821519 -1.4242845 1.0083816 14.676356 3.007451 -0.7344626 7.132951 6.6211567 24.54466 -12.892862 2.2210274 9.736961 14.768521 -4.3799806 -4.0421863 -0.14857326 7.3456306 -0.6403998 11.157644 12.249018 11.191154 7.7966437 -8.699984 -1.5768642 -20.893097 8.614925 2.7663574 -3.3722947 9.233893 20.576126 -11.705255 5.3091335 -20.830236 -4.8758965 4.803164 7.168764 -8.182122 9.018592 12.466432 16.271261 26.519758 3.055501 -8.889905 0.24241796 11.839409 -38.677586 20.575825 26.872719 -0.16713996 19.48448 21.593887 -14.660055 -10.122111 9.004317 16.286716 -2.906635 9.502409 4.4862356 27.24281 4.924853 -11.250172 2.176096 1.295455 8.508988 23.639181 -30.483753 -5.873651 23.99249 -17.86335 1.3494167 5.8452444 0.067026794 -20.008974 3.909175 -9.19957 8.470453 7.819629 22.03046 31.814766 -4.504575 -20.82696 9.507362 -11.393068 -14.0386715 18.311766 -0.4831018 10.25741 20.940071 -10.85367 15.023215 11.340878 20.097998 -1.3033601 5.0451727 -3.5515983 -0.24985081 31.057808 8.861237 -18.793646 -20.775545 2.286469 4.9914737 -10.360767 -2.8564496 14.571644 7.5757914 -7.398334 2.133694 8.305016 14.80563 7.2858567 27.725672 -1.7231123 -3.2768843 0.9493252 3.331438 5.9222717 12.413214 8.238641 4.6579347 -12.354744 -1.3871729 6.4759974 5.0534496 7.840612 -9.438331 1.7475979 -2.7644243 3.9051 2.864916 -10.242869 -0.94666016 9.35449 -17.311956 -0.50464094 -1.374068 -6.780478 -3.6710577 20.09428 -6.3342896 -7.5758557 14.658698 -12.357389 7.8007317 -34.190742 3.1539638 -13.055667 -1.0481348 -9.01378 11.271732 7.5992618 7.167672 -8.206833 -12.862458 5.6353936 1.841722 24.281065 -3.0524502 -13.219811 -3.4069574 -2.1713195 -2.4608486 6.8718133 -7.216407 5.9321074 6.359628 1.2870966 -1.5274298 -5.770778 17.67443 11.47707 2.6191278 -0.16805488 1.5727627 5.024042 -5.8064804 13.41726 -12.904419 -13.779698 -10.0632925 7.975463 -10.947311 -2.7505817 -10.971844 14.816617 0.5431967 4.407814 -10.997122 15.384631 -6.908994 -10.774854 -4.595171 5.933787 3.9922607 4.2505918 24.939587 -5.551399 -8.517643 14.608575 -8.512523 -7.8314614 0.20026745 -9.559791 -1.1246619 16.448013 10.150339 6.167677 -7.997144 11.478746 9.728386 16.581411 6.3655005 12.633628 -3.9652777 11.664385 -11.873095 3.6524875 4.3213973 6.531721 9.92171	1-palmitoyl-2-[(6Z,9Z,12Z)-octadecatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (6Z,9Z,12Z)-octadecatrienoyl (gamma-linolenoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and a gamma-linolenic acid.
71297616	-6.933699 21.141626 12.3428 -0.8897599 2.8347752 -57.43959 6.3660336 -1.2638323 35.20792 11.827753 -1.9773464 -14.6735735 -27.10672 18.967829 14.738834 -8.07611 14.846658 -24.380072 -68.704 32.42361 -16.053616 -42.860016 -31.897684 -14.7951355 -26.915562 7.1084332 7.2963924 17.018816 4.705212 -17.379488 6.163148 -4.6366005 9.410063 25.231913 48.82121 0.21266425 -14.025576 29.250557 7.2607913 0.21012872 -32.358765 11.452328 -5.467096 3.8354163 -8.921643 0.6280707 -2.414156 19.598732 -3.1178875 60.003662 20.56552 -8.66258 28.326403 3.7965765 44.147808 0.7445094 -10.986777 27.189583 -10.449525 -6.0307302 12.495002 -21.300766 2.3811152 15.842978 -17.281889 -0.61432207 12.112997 11.476571 -2.6262038 -22.49848 2.614038 13.544323 -27.900684 13.401539 1.0943183 -18.01206 -47.969063 32.827087 -3.922914 6.700192 -25.941523 -21.241426 -14.935348 7.842625 15.27167 -5.8952513 26.578701 8.129601 22.389225 -10.60846 -3.3990555 -1.4242901 -0.6274822 9.542684 -4.5758877 -14.542391 25.514534 8.507883 0.14405394 -10.435134 27.05133 -1.6709647 -39.412643 -1.5403979 26.084208 12.202096 -2.1093853 4.2736664 5.629064 13.78334 -20.480877 17.794464 11.784409 -6.340957 41.94034 -27.016539 -12.948878 14.329455 30.07751 22.567673 27.483355 9.168043 -33.83766 -10.7520685 18.004524 -56.556572 45.59187 22.93386 -35.428066 23.567747 -0.32207972 12.010256 -34.116917 45.936203 61.48271 13.383583 15.795611 -9.365307 43.41293 38.89154 -23.319815 0.25855607 11.017791 12.097422 63.85984 -21.5368 -22.592285 46.28057 -36.0251 6.781083 26.686226 11.718998 -27.3786 11.009025 -0.65218306 18.160257 52.009483 28.847637 56.23563 -12.515398 -52.37786 3.0199513 -24.702532 -2.006099 17.38642 -7.618705 80.632866 21.674923 -29.96405 0.04927825 23.067154 31.502666 23.927933 -7.8344975 -8.707081 2.6595185 37.50597 35.310585 -8.726068 -4.6274056 -30.712908 6.813996 -28.597418 0.44753268 4.109216 -10.450501 9.624753 -24.243097 8.976212 -3.701019 19.43628 15.241743 6.920692 19.105362 2.5891273 21.919947 4.518146 3.172732 5.992614 6.458923 1.909941 -4.642608 15.648581 37.933567 15.448031 -3.4940574 -7.5034223 1.316343 -1.8909743 23.3257 6.4108477 -7.587959 -22.520922 -11.578726 -15.274096 24.41446 -6.901245 0.73013216 14.748561 -18.36465 -6.656736 -3.171547 -1.8264024 27.119583 -11.392178 -27.83249 -28.319515 8.177336 13.726375 13.204977 0.74122894 6.9722934 8.303552 4.594378 -7.0842953 4.0425525 32.52341 -1.9966376 -39.46354 -17.819777 -9.7689495 -5.2415543 -1.9048951 -6.535349 24.785551 7.051393 4.153916 -21.213345 -7.0873246 -5.6168528 9.349491 9.829569 -18.067453 16.152441 19.358551 25.3515 -0.25786412 -42.71778 -19.617722 10.404394 -20.760544 -18.1866 7.786202 -3.1649525 6.169178 -12.616234 20.918446 15.124718 27.457846 -5.6747074 2.5032527 2.9141984 3.6266801 2.2215357 43.888527 41.618263 -4.0248938 -19.87713 21.422668 18.670366 2.6693416 -9.311853 5.7302704 0.06968984 28.325525 -25.621843 -16.686497 -12.301075 34.479477 9.957058 13.584279 -16.89366 50.300293 -3.8213925 13.724672 -41.65422 -7.2199283 -10.973495 23.738382 11.597994	Alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-2-D-GlcpNAc is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino heptasaccharide and a high-mannose oligosaccharide.
46224585	-3.003498 8.974966 2.024035 -3.4944425 -5.032295 -19.760292 0.85936487 -0.47459462 9.099252 5.0835037 3.4158478 -4.3127685 -5.5974417 1.2187438 2.2207246 -0.09658046 5.7896566 -7.254056 -21.72536 10.330239 -5.4644175 -19.74228 -11.600678 -6.5655427 -6.6583953 2.097163 6.2741556 9.076707 0.6874402 -9.923739 3.669462 -6.64205 0.8384008 10.332781 13.6139765 4.001924 -4.947355 10.816705 1.6546274 1.784592 -9.780533 9.01219 2.3300755 -1.982767 -5.538885 -0.59819365 -0.8566567 7.610325 -5.405486 17.899332 11.343046 -2.1702528 9.403849 5.8704495 13.574828 1.5738231 -0.8677578 12.804341 -2.6547637 -3.2992597 8.26716 -8.311533 4.228933 10.60284 -9.133614 1.0060135 9.814423 2.2002418 1.5142648 -4.998673 2.399493 5.2591925 -15.68393 2.0364566 -0.98939145 -4.1974573 -16.567535 9.247068 2.9832237 5.0722594 -12.975461 -9.303828 -5.390871 5.5954046 7.43417 -7.2072315 7.60457 3.6829014 11.779937 -1.4029343 -1.6361641 -0.53505427 0.37598795 8.352042 -3.2261755 3.021567 10.925804 0.09715568 -2.8630993 -4.8067675 11.186859 -2.5350568 -14.252093 -4.3912826 5.913169 0.22969249 -6.327286 0.6194997 0.31495032 9.250235 -7.5429025 1.385119 -2.0275114 -0.42910612 14.4203825 -8.515254 -3.953398 8.419778 10.061753 8.321339 5.095637 2.8811169 -9.362108 -4.593756 9.341569 -16.585241 15.9988575 13.8269825 -9.967295 10.478387 1.6518372 8.779691 -19.039566 16.480465 21.60954 0.53497255 1.4288194 -1.4933925 23.706709 13.081451 -5.0440316 -2.6366777 0.025440067 7.163371 20.081884 -16.13005 -6.7519407 15.94317 -9.780932 0.0015829355 2.5880125 5.8096128 -13.949744 5.6596284 5.2722516 3.7307072 18.656641 11.383429 20.003939 -6.3507524 -20.008993 -1.0517448 -10.357638 -3.2374086 3.167369 -4.3569818 25.294365 8.565725 -14.966673 1.7252645 7.9007 12.071589 10.02316 -0.6253898 -4.395791 0.31995082 20.866116 18.710493 -5.9086237 -4.4143267 -7.3484974 -0.8203762 -12.953991 4.624394 2.5681 0.45910653 -1.4210001 -3.236275 5.148029 1.2075716 10.082155 7.578641 5.919762 1.8728225 3.3127856 6.2110295 7.83327 3.465996 3.739883 1.203517 -3.3352249 0.29050094 5.177939 12.264433 4.2767744 -1.2052594 3.516262 -0.8192715 2.2763388 6.391382 5.283464 -2.4648826 -4.693983 -1.8071723 -0.74908566 8.934417 -5.1867547 -2.7058363 8.495972 -1.3094473 0.46069843 4.316106 -5.9341207 11.5762615 -10.19814 -5.768983 -8.303617 8.177558 -1.2288204 8.394749 1.2768886 4.0894957 -0.9100831 -1.4963809 1.6424232 0.5746628 7.7970057 0.10636081 -14.9480715 -10.198779 0.122850865 2.1580489 -1.6637487 -3.245251 7.885885 -1.2305653 0.4155538 -4.2308273 -5.20284 -0.94239223 7.226119 4.163771 -4.7467065 7.1064305 2.7339253 5.985794 2.611942 -11.121247 -3.6976821 3.0734417 -4.105918 -7.3494368 1.1492823 -1.9897987 1.1408596 -1.8781185 6.010412 5.5048075 11.686478 -6.08414 1.5626676 1.0076939 0.27758354 4.110409 13.8372 12.782791 -4.356039 -6.402872 5.644658 6.5985465 -3.553115 1.3691761 3.7938726 1.8791833 9.973764 -7.6669145 -5.0968127 -1.6113923 11.369607 2.5263798 11.672975 -10.497526 20.4655 -5.477046 1.1878283 -20.279312 -3.8170302 -3.9844255 9.720607 7.1195464	Alpha-Neu9,NAc2-(2->6)-GalNAc is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.
3245	1.4630322 9.571539 -0.9669178 -7.115892 -0.94186753 -6.77653 -12.300839 4.797649 -9.350048 3.6358514 8.573222 -8.027015 -0.6456449 7.4791083 1.0899588 -2.0496252 3.112376 2.2112849 -7.640686 5.338147 -7.545704 2.4331727 -5.354317 -10.336012 -0.49697688 -1.7099447 -1.3754828 11.894406 -4.7531595 -6.3538446 -0.9425354 -3.6612217 -0.98011863 3.6439908 0.8681769 3.7450662 5.650669 3.0509086 -3.783703 -0.124348 -6.696291 -0.60699236 5.0117955 -3.1629105 -5.502815 -2.275128 7.6788306 -5.7223086 -1.9454222 2.4023104 9.313714 0.54734015 2.3042333 -0.45586357 -4.760475 -2.5877044 -2.0679545 -5.2382016 -5.886692 -0.21229108 -0.069592185 -4.6469374 0.4201875 8.599262 0.09090017 4.359333 -1.970549 -2.7978597 0.38188928 3.8814714 -1.9107472 4.742504 -3.4790952 0.8646118 -3.2107718 0.17511088 -1.102285 10.332549 4.593956 9.387453 -1.524833 -3.5802104 2.7459452 3.0840712 -1.4313926 -6.757089 5.2277412 -1.030793 14.6398945 -2.364778 -1.5101861 -7.245553 -1.7168177 1.8580706 -2.3374052 5.8247156 -5.536292 0.6173883 -7.454312 1.5028133 -2.343184 -3.699371 -6.1783037 -4.5603657 0.4016177 1.7606375 -0.48160362 -4.2975264 -1.5213524 4.138105 -1.0547104 -8.617251 -7.513615 -0.77710927 9.263654 -4.8966093 1.799253 3.924183 2.1674714 6.6352077 0.17840953 -0.90184623 -6.4449434 2.356707 7.7590976 -9.779216 7.7264776 10.07442 4.048932 1.0642622 9.10887 -0.5123495 -13.280204 7.4640255 6.662104 2.7314477 -3.3690288 -2.5528917 2.77819 2.159324 -4.1506467 1.5173552 1.1473669 3.8442698 10.687954 -8.798749 -2.5383306 4.9185696 -6.1309566 3.3333945 8.216498 -5.962641 -10.635096 2.0744352 -0.8350978 -0.29413977 2.529016 2.521216 4.6096215 -7.516542 -3.3276849 -2.6838627 -8.482386 -7.040897 0.64926124 -5.172226 14.818689 4.9609075 -3.7373817 -2.2490597 -1.9743382 -1.7614131 5.852448 0.09337954 1.6849377 -4.5439024 5.6323986 2.0051224 -11.1112175 -4.647416 9.669652 1.0941045 -5.70948 1.3112799 6.3057957 2.4571905 -5.3042684 5.5291314 -3.322691 3.6497579 9.042787 -0.67591673 0.26636872 -4.5844316 -6.4289956 -3.1241708 2.9650435 0.5483248 -0.37271336 1.1767303 2.325017 -7.96018 1.2751299 3.6821125 3.0354931 2.4609478 4.405989 -2.9812949 4.93017 5.619539 1.2855802 2.895233 1.2583548 1.7602605 4.5339136 0.11517172 -2.34078 0.058637336 -0.41528374 -1.0502083 5.191731 -8.625738 -7.1076436 -6.208192 -12.112639 1.4234738 3.1432023 -2.3602257 -1.3441845 0.3444518 2.186856 6.5913105 2.836403 -2.317614 1.8663821 0.61634284 -1.0131434 1.2772149 0.6377679 -1.9123863 -0.07511623 -4.952323 -4.862406 -0.49696466 -2.645316 -3.6667917 2.2324257 0.8500985 -8.262918 3.0035577 7.204918 7.3240795 8.17413 -2.9528534 -5.4755034 0.7654604 4.0260215 -3.898684 -0.4575363 -6.5706897 -1.1330999 -0.6586088 -6.3658414 3.3757348 -3.5992825 -1.436574 -4.4075885 -0.42086634 2.8820162 5.207269 0.36809617 -4.4598403 0.11581692 7.407782 14.741002 -5.106256 0.18600914 2.0912228 -5.342445 -1.8682945 -9.31945 -6.1733055 -6.9790473 6.4780126 5.4594584 -0.7113955 4.1360183 -2.475578 3.4743087 -1.2545652 2.8916264 2.7157154 9.017302 -6.9627867 2.0758855 -7.7433743 -0.1267705 0.15114957 -0.67011386 5.162383	Eprazinone is a member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has a role as a mucolytic. It is a N-alkylpiperazine, an ether and an aromatic ketone. It is a conjugate base of an eprazinone(2+).
86583499	34.56458 255.80017 -0.603317 10.019397 86.56874 -346.36795 -69.56434 163.91312 194.43817 88.22787 110.225624 -205.35873 -80.36123 260.11536 72.11257 -52.46845 80.14331 -30.231134 -438.2975 190.73523 -177.19116 -168.31767 -249.86641 -88.68297 -177.9716 8.08629 -49.327133 156.91542 -11.339523 -159.52078 33.49518 36.47667 69.353485 116.306656 270.05994 7.7387376 29.576826 147.34091 39.90996 -103.6445 -121.622826 86.36217 -62.17312 -73.737236 -161.01581 -14.8945875 58.81603 34.821304 18.783342 129.41911 205.916 -62.391933 110.649864 110.78115 173.87411 -76.7895 -45.096375 -55.17366 -149.511 -103.79329 34.30214 -77.09057 85.84027 116.68382 -119.80873 5.4784474 37.57596 76.96197 47.483433 5.983695 26.222935 44.98115 -203.14154 73.39712 -22.605494 20.877468 -225.75336 200.85487 62.40008 100.60098 -68.47165 -139.36842 28.059067 84.64355 -28.890877 -3.3051078 189.54062 83.127396 143.2744 -156.90495 -56.802715 -74.5592 63.18949 1.7944529 -88.08574 -25.461628 144.46428 -41.445477 20.230526 -28.980568 61.644806 40.26283 -223.40163 -3.9200048 115.21884 -22.886837 109.715485 -25.278095 44.671776 185.72618 -153.7912 -21.411049 -60.170525 -52.732037 260.68936 -70.37431 -12.542144 6.0467606 228.73567 141.87744 203.19879 -25.451347 -349.86447 -28.526922 176.13641 -231.0382 365.20618 141.39728 -63.613403 210.51666 82.126915 56.636356 -227.91989 240.8062 406.28198 51.604595 136.76877 -12.395328 237.05232 259.38748 24.712967 -70.84989 70.44931 143.1142 350.923 -97.34813 -80.817505 330.13098 -264.23422 27.888199 239.3575 21.245167 -346.85626 -12.05227 -66.499344 90.9236 291.27 196.5803 234.10507 -144.89432 -132.25418 -25.081745 -311.306 -64.00678 80.34042 -175.71239 472.49863 117.706505 -133.83846 -52.513626 99.57091 33.972588 208.12473 -124.47085 40.685593 -50.768913 188.25137 36.511738 91.52238 91.546394 -65.93355 5.172536 -57.78887 -83.30939 175.29428 -70.855034 2.2655482 -82.719124 18.415377 -121.39905 229.62645 31.586693 29.995268 -10.871571 -76.27675 103.13822 -17.181448 -102.18501 -67.454414 -20.310617 -16.060722 -134.05667 122.72754 189.61913 122.1103 86.55112 27.157114 -123.38399 123.29736 153.2498 67.407364 59.937042 -43.978264 136.46355 -23.566864 169.24733 36.443382 117.321625 58.190376 -88.09653 -54.654602 -304.36646 -86.86987 49.436962 -134.5805 -173.72945 -84.49243 -94.22221 92.451996 -88.43903 -3.9226174 132.77737 6.868981 18.100689 -69.73485 9.013877 203.79213 -16.258379 -62.120804 -75.37272 37.908226 -124.80798 -97.117676 -26.92953 118.14117 -32.01896 38.227833 -112.160995 -20.106766 -51.82292 122.65488 103.30949 62.150265 26.95354 25.981852 180.26268 -36.117275 -290.6105 -96.57324 -21.644096 -98.00635 -64.725845 -37.185596 54.174923 18.006174 -73.47999 48.881397 53.340923 25.776241 7.6805134 34.892036 98.05773 98.257385 -73.842964 292.1488 101.514336 60.603287 -153.91447 8.962713 64.715225 68.495346 -147.22511 -60.595936 16.16666 95.60371 -191.19827 -31.770506 -132.51164 89.035034 -74.85327 42.935047 -79.95737 229.13959 -89.579765 46.62258 -155.81505 -79.70751 17.37298 9.98473 68.69024	5'-GAUAUACACGCAUAUCAGCGUUCGCGU-3' RNA fragment is an RNA fragment comprised of six guanosine, seven adenosine, seven uridine and seven cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-U-A-U-A-C-A-C-G-C-A-U-A-U-C-A-G-C-G-U-U-C-G-C-G-U.
135930273	-1.4439145 5.8826375 -8.470455 -0.06783975 0.8304831 -10.648836 -8.057452 2.0978742 -4.6407948 8.007593 11.845966 -13.72611 -2.0369058 10.005391 7.6324983 -6.811086 1.388866 -2.4786868 -16.572182 6.921572 -10.216384 1.4829278 1.435859 -3.8194752 1.8195328 -3.0559213 -1.3720527 5.8486013 -7.6477704 -6.279044 -6.311802 -1.9008712 1.955542 6.395271 -2.515345 4.79616 -0.15840964 6.1613784 0.9747437 3.6072533 -4.938853 -0.6366254 -2.751678 -0.9613752 -2.230621 -1.0240929 16.31386 -13.020644 -7.7506833 4.622158 9.474844 4.066966 8.527779 7.519507 0.7148255 5.1350465 -10.665428 -2.419652 -10.389671 -2.7356718 8.590154 -2.0991492 -1.3174142 -1.202265 -5.689419 3.1126564 2.4893181 8.814464 -3.7687912 5.2311077 5.1333933 -4.432114 -4.8985825 -0.063576 -2.2799723 -7.3958373 -6.18609 7.624364 17.753103 15.1583185 4.9184294 -9.712388 -6.408611 4.404917 -5.2104187 -5.1989074 -0.55757403 3.6958401 11.399932 1.323729 -0.8569804 -9.328502 -8.559274 1.7479279 -2.5495133 6.051414 10.683499 -4.7995152 -6.666782 4.3910813 -4.4120154 -4.6086373 -13.093295 1.2468619 5.3752675 -2.6015785 0.6848919 -4.2615604 5.8064337 -2.0895758 -14.56276 2.3208559 1.438839 -4.1850567 11.219313 -0.5884433 4.0512075 -3.247913 -3.3895657 10.538412 7.8099413 -5.1320333 -10.250087 -7.7488446 9.063714 -2.794793 6.765984 5.239654 0.13727304 5.164273 4.939817 -0.053558156 -5.395177 0.81820166 4.9039097 0.1103338 5.157866 -11.066124 0.66007215 5.972915 -8.151757 -2.674523 -0.67703265 1.1827576 17.00062 -0.97312814 -5.688799 4.785538 -5.7307196 -0.69063723 15.025003 -12.02158 -11.124977 -2.2430494 -3.6122456 3.1293128 7.5642347 -0.9358865 -2.777901 -1.7305183 0.8984959 -1.3503814 -9.806684 3.012306 11.238708 -7.406615 13.5844555 3.347853 -6.5150294 -7.30601 3.5352588 -1.5227032 10.608595 -0.8007409 4.5814514 -0.55448294 11.322353 4.619526 -5.8863277 -2.1433446 8.165196 5.913119 -6.6178074 -6.9296913 3.6758988 3.3702972 -9.792207 6.880472 4.958325 -0.0859464 12.662121 3.6953864 3.090088 3.0508542 -12.462426 -4.0755033 9.131874 -0.40791684 -1.8229605 -2.9123576 -1.6087661 -21.356085 7.309615 9.296049 3.3455386 4.124288 2.2018952 -0.57255185 12.915275 11.699009 -8.60027 13.456099 0.9602143 4.671415 7.4285583 1.2435547 -1.959231 4.709752 -3.8375902 -5.295336 -1.5746343 -19.044708 -6.5245852 -0.10451405 -7.551329 -6.5615907 10.818517 -4.7733393 8.295135 -5.466521 8.397624 18.4142 3.0486636 4.2728786 -2.755473 3.0532515 -3.0981286 1.3620971 1.0179133 -1.9911481 4.3025265 -12.881127 -8.221234 3.442208 -3.0843546 -3.5781803 11.407414 -2.2124634 -6.681254 1.9903461 0.23650786 10.244763 8.562222 3.7376285 -9.645077 1.2274382 2.8204699 -8.151764 5.9194603 -5.1573606 3.7225034 -5.9220886 -0.86365044 6.0597777 -7.4987183 -3.9427383 -3.6536326 4.4088573 1.5608683 10.446931 5.731898 -2.4297535 3.7112458 18.276041 17.981499 -8.869807 8.8406315 6.5372286 3.3012223 -2.279025 -12.268237 -15.614816 -11.943349 11.653161 15.726021 -13.58952 10.157168 -2.3238547 6.2729855 0.7919503 9.003026 -7.169269 14.559601 -6.095918 1.6185265 -8.6402 -2.5817456 5.222079 11.205645 2.3437295	Magnesium orange G(2-) is a cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene. It has a role as a fluorochrome. It is an azo compound and an organosulfonate oxoanion.
86290064	1.831647 4.5807624 -3.444981 -3.6188378 -2.6105661 -2.0345287 -2.0493915 1.5703335 -2.4669652 2.2408593 3.0813553 -4.7026515 2.164183 5.575789 0.69894636 -3.1887696 1.3786284 -0.88670814 -6.9569163 4.2637253 -2.0117261 -3.7200115 -0.964746 -3.9553747 -2.6460419 0.66046625 0.10982135 5.6633053 -1.6743308 -6.435402 0.6343743 0.4852356 -0.5390934 6.6267447 2.5576534 5.020379 -1.109574 4.472491 -1.408775 1.8231999 -0.87952936 2.5950892 0.61369336 -3.6484542 -1.9826683 -0.14717823 4.432172 -3.6333401 0.7878136 1.4684604 4.3439703 -0.8891717 2.9917412 3.4208035 1.8011205 0.9450166 1.7558838 -2.9999514 -1.8173314 -2.2975814 -1.3216316 -4.055067 1.889502 5.9678774 -4.5990925 1.7238053 1.5580658 1.3153497 0.28479764 0.9289196 1.5527061 3.5679736 -5.9530063 -2.3563492 -3.4929335 -2.06129 -5.368078 2.532148 5.754553 6.448774 -0.8348633 -1.7757237 0.65614116 3.2166016 1.2724975 -1.2640816 0.9724461 2.2256684 6.6966305 -1.6711706 -5.0526667 -0.37533563 -0.024051338 2.5349264 -1.3034664 3.936551 2.1459105 0.24182479 0.29524416 0.66331303 1.3190227 -6.8406677 -3.6695073 -1.8969846 -0.56749314 -0.39166406 -1.2494568 -3.564441 -1.150296 2.9572809 -1.6294801 -2.2196777 -7.107609 -2.6504338 0.60818636 -0.38364488 2.6404278 3.7459512 -2.07053 4.013536 3.3417273 -1.215184 -1.6970103 -0.6101158 2.9066505 -7.335127 8.203933 2.62408 -0.14959082 4.1855435 6.2727695 -0.833614 -7.643344 4.1420307 4.8394117 0.27825633 -0.05315502 0.36169553 5.8581743 3.3928764 -4.262565 0.06726384 -4.435447 -0.06603341 6.0383334 -8.199896 -1.5924222 4.1425834 -4.1577764 1.168375 1.5806899 -2.4837508 -6.457567 2.16806 0.4185964 -2.207402 3.8839538 2.7948525 2.8851194 -5.056385 -3.9014919 0.19150963 -5.2680206 -2.7172387 1.0752838 -3.3475673 7.5198417 6.309196 -2.541648 0.6898053 1.2571664 1.9871488 4.9292855 1.6289054 -0.12265451 -3.2318285 6.0442886 5.387456 -3.6425736 -2.7834198 3.9632254 0.85675734 -2.9734726 -0.52600145 2.2124093 0.34201822 -5.18642 5.2292438 -0.4480007 0.66136295 5.3979754 2.3168309 1.539118 -2.3355682 -0.23830682 -3.9524179 1.2435093 0.08553657 0.297383 -0.087713346 -1.6584105 -2.822843 1.2365257 3.528089 -0.43404207 0.24947551 1.4247963 -0.18730307 3.2056625 2.5429766 0.54837525 2.7660828 2.5540273 1.5643274 3.0276196 1.6639308 -1.9415787 3.115568 1.5318019 -0.9212923 0.042210102 -1.9997973 -4.4267197 0.43134803 -6.945566 -0.5101447 3.94453 0.03705226 -1.216005 -1.3357942 4.322916 6.418651 -2.0660458 -4.0719604 1.465368 1.3600572 -0.7194785 -0.16792777 -1.3805959 -0.544037 1.1909583 -0.23961999 -0.81020236 -0.31106466 -0.8304693 -2.400368 1.7613037 1.0858663 -3.345199 0.37244475 1.2620827 2.1683695 2.2285163 -0.011639349 -2.0032027 -0.7292833 2.309696 -0.48440403 1.5503191 -3.2125204 1.0798148 -2.4970975 -2.41177 0.92493373 -0.8028894 1.3780982 0.8080502 0.27660275 0.013458356 1.4051402 -0.9284761 -0.35267282 2.5585275 2.5714936 5.44622 -4.3483515 0.39715934 1.751697 0.066286586 -0.7042183 -5.315353 -1.2289021 -1.9859989 3.4060385 2.6605785 -0.9551123 3.2529473 1.2310255 1.4032165 0.024210691 4.060921 -0.5797593 5.03213 -4.681864 -0.16628978 -6.420751 -0.8212726 3.7512746 1.7673427 2.4237032	Dimethenamid OXA is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.
135563677	1.5990883 3.2368207 2.0481677 -6.116056 0.1575054 -4.8658323 -1.5994358 4.6259108 -4.0038548 2.112005 4.417497 -5.542704 0.86883134 -3.7202806 -2.0258982 -3.94312 -1.8257914 2.5100462 -6.3000526 0.35755506 -5.7547755 -5.1302056 -0.82653487 -8.951434 -1.5326874 5.229993 2.1873555 4.213175 -4.0233793 -5.4915795 -0.014165238 -5.42813 -0.24743333 4.9629254 3.9240527 4.267148 -3.0688071 8.951281 -0.9266284 7.603173 -2.7308757 -5.5411444 -0.16853088 -0.99021786 -7.061243 0.55936146 -1.5272841 2.4469879 -1.8365257 5.008655 6.0052238 2.8358455 3.9729962 4.7759275 4.272361 -3.4538145 2.7466965 -0.5898061 0.0062425435 -1.8128288 -0.36213514 -6.361763 2.1382992 6.80461 2.3159916 1.5571932 1.2348789 -0.6547738 1.9909223 -0.9331186 0.464104 0.43592182 -4.664113 2.365587 -3.227089 -0.5567431 -1.5930922 1.7587805 0.15707034 1.9926986 -5.6479077 -3.7239602 -0.8293053 4.5191813 2.6290746 -1.4600967 1.0981667 3.7129107 6.500149 -2.115996 1.2189838 4.2258883 1.7296734 1.2547458 -0.06304765 0.5182095 1.7693986 -0.48091602 1.2644345 4.031751 3.7511573 2.57371 -3.9935555 -1.8460776 -4.871733 1.6665982 -0.043730363 0.37214994 1.4321117 6.076483 -3.9591725 1.6849082 -5.507754 -0.19935995 1.7325191 -0.75927687 -0.1664902 2.6970077 3.9982073 5.8399415 7.3153524 1.0184659 -4.961137 -1.4226948 2.8114622 -8.352034 6.102417 8.297483 1.1113635 3.9980564 8.275238 -3.2257857 -4.0336633 4.198981 5.1225476 -1.4722774 2.278554 0.71923006 10.673902 -0.57521546 -3.3841472 0.20978028 0.4879196 5.019481 8.3841305 -10.246216 -2.6998491 6.796829 -4.4456735 1.1972041 1.8067044 0.037855834 -5.266849 1.3900234 -2.9343736 1.5481074 5.6795793 5.7611985 9.413959 -1.2773944 -8.395657 1.6287664 -3.797137 -5.9674416 4.9028482 -2.1407766 5.701828 5.8183775 -4.618129 4.3670588 1.7923313 6.4845724 -0.3598448 0.878668 -1.391955 -1.1422367 9.726002 5.464576 -7.9236965 -10.402696 2.7074363 0.56610024 -4.4555926 2.7837348 4.7234387 2.4742525 -2.4734893 1.1265033 3.4517593 6.4501824 3.5987546 9.124466 -0.95178455 -1.0018783 -2.032315 0.9681519 1.612182 4.9929667 2.8126779 -0.33533522 -5.636751 -1.2475604 2.756661 3.9965286 -0.3144667 -4.887763 1.9093665 1.6659383 1.1236537 1.920472 -2.007261 -1.1409919 3.1379995 -4.7383556 1.8870742 0.4417646 -6.9512963 -2.3701196 5.009086 -1.2288612 -1.3777382 4.3599296 -4.317466 3.5535262 -12.076677 1.0909926 -2.5688899 1.0886472 -5.7700915 4.5214167 -0.32185125 1.6554772 -5.4429245 -3.3278835 1.5527947 0.48790172 7.2949896 -0.21016444 -2.553298 1.1097735 1.2361274 -1.4050413 1.4520569 -1.8204248 3.4278076 0.43165332 1.5563616 -0.8409612 -3.4433637 4.5638947 5.8586316 0.6178896 -1.3273314 2.5925028 -0.39288265 -1.9567788 5.703657 -4.5529428 -3.0227547 -3.3615382 2.0455468 -4.777737 -0.596014 -2.2201803 3.0267115 0.5198948 0.703403 -3.0491738 6.8495655 -3.0410767 -2.813942 -1.6827344 2.5769665 3.6788106 2.2558722 5.375305 -1.9395778 -2.4919477 2.5407822 -2.470239 -4.0241265 -0.32039326 -1.7132854 -1.1913707 7.043945 2.075471 1.4365189 -0.22068925 4.5191574 2.5768325 8.990934 0.892159 5.119686 -1.8344039 1.1048388 -6.408647 2.6022847 -0.22662556 4.7069864 3.459495	N-dodecanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-dodecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-dodecanoyl-(2S)-hydroxyglycine.
5311	-0.5977117 4.451546 0.3992286 -6.3388743 2.147761 -5.5047503 -3.3191192 4.8783484 -5.178256 2.3624065 3.6233435 -3.4289668 1.9531941 -2.6606073 0.87920845 -4.3171144 0.88131136 1.5960603 -6.4177685 3.0245173 -4.8909693 -3.746647 -0.7619554 -7.789819 0.32001737 2.7992651 2.5027747 4.0768876 -3.39687 -6.446701 -1.6635458 -3.5990114 1.1977936 4.1283097 1.1298392 5.0083547 0.3487753 6.7539353 0.3609597 5.302671 -3.2985935 -1.3953093 1.0566916 -1.449276 -6.545583 -0.56551415 1.7931815 0.24553625 -3.022247 4.5127115 6.3791575 2.1673193 3.738453 3.3829288 1.0859115 -2.9050965 0.6119751 -1.4475378 -2.2142358 -1.1062686 0.7670724 -2.3451004 2.4554248 3.2550406 -0.20445558 2.9297795 0.033417165 -0.09251098 0.11109835 0.6448737 0.31176287 2.9950578 -4.7852774 2.9094326 -3.2207847 -0.8966836 -2.8564699 1.7650422 1.6402663 4.362452 -3.006793 -3.971018 -1.3634309 3.457883 0.64183354 -1.8015115 0.7649368 0.46008536 6.3803067 -1.4360306 0.040206145 0.10069753 0.83671665 4.1513867 1.2751517 0.2726442 1.0237522 -0.9253388 -3.467266 2.1154935 0.24136724 1.3329835 -3.7637575 -2.0408254 -1.6340954 0.81620574 -0.58972824 -3.124622 1.7242453 4.5769534 -4.62889 -1.0908945 -5.417733 -0.53172827 1.8063744 -2.4883108 1.9981396 3.3618946 0.2321474 6.166758 3.7030764 -0.7967896 -3.7817593 -1.3784397 5.824338 -6.9399805 5.579104 6.719413 0.8496376 2.7303383 7.1639433 -1.6438571 -4.5302324 4.1225424 4.085242 -0.4591636 -1.8825271 -3.3452048 6.9385557 1.9024397 -1.6642762 0.04994606 1.2856354 4.701491 9.309251 -9.195626 -2.4718702 4.7576275 -5.803436 1.277482 6.31158 -3.39061 -6.8205338 2.1576796 -2.5040548 -0.15499815 4.2415977 2.7021945 6.917169 -5.019863 -6.6274657 -0.14493003 -5.034514 -3.6607683 5.18711 -2.4271848 7.815146 5.4284043 -4.572738 -0.049422786 0.010477349 1.4294217 2.7642884 0.35202736 1.8029311 -3.1683931 7.92335 2.955759 -9.197546 -6.1714697 6.3298655 -0.5250291 -4.6105914 2.8394172 4.9672503 3.196957 -5.090154 1.8099887 -1.0240676 3.867206 6.4281716 3.3976092 -0.93769735 -2.8281944 -3.9168112 -0.96767086 2.4131613 3.5953274 1.740787 -1.0516543 -3.2147245 -5.7775364 2.7186115 3.564001 -1.0146213 -2.9651148 1.8506315 0.9300851 3.2301555 2.780939 -1.1384974 3.9429307 2.3157027 -1.4946274 3.9406648 0.20190904 -7.1050076 -0.1797468 2.673998 -1.8298576 1.0620034 0.9937424 -5.8368697 0.54009676 -9.072363 2.6202338 2.139057 0.99335724 -3.0231166 1.442294 -0.698963 4.1867037 -3.6836488 -3.4885206 -0.73721737 1.1920677 2.0224402 0.14630225 -0.7490437 -0.28816855 0.9548701 -1.8813285 -0.5466798 -1.6681429 0.98199856 -1.0157393 2.4474742 -2.0249236 -3.8905425 4.975583 4.19498 3.4533255 1.7095346 -0.27278545 -3.0345216 -1.2687775 5.9993787 -3.8912938 -1.3089403 -4.849712 -0.34765643 -4.8932514 -2.5403106 0.44370496 -0.53940195 -0.9904499 -0.384184 0.5460075 4.4448447 -0.59870803 -1.2145151 -0.8889428 3.604272 5.562593 4.795287 0.7261479 -0.7757566 1.4194598 1.9582889 -1.0692387 -6.0830193 -2.4162333 -1.7128129 1.7927139 5.335027 0.5137446 3.194604 -0.34228274 4.809274 0.19126996 6.8549294 -0.18436891 4.6189 -0.6827395 1.5560865 -5.1247387 3.1794987 0.69407505 3.462978 3.6054592	Vorinostat is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a hydroxamic acid and a dicarboxylic acid diamide. It derives from a suberic acid, a hydroxylamine and an aniline.
36690221	-2.3029432 4.292503 -0.03109949 -4.288295 -0.39048547 -7.5345445 -1.8874751 2.9641402 -3.4484072 2.658513 3.661634 -3.9106793 0.99039763 -0.597257 1.4274364 -3.136329 0.9834204 -0.42766702 -6.0032387 3.8212426 -3.7175832 -3.2150857 -2.7673686 -6.303999 -0.184017 0.6795654 1.8833126 4.998786 -2.2977648 -6.3294096 -2.3319209 -3.4020846 1.6628621 4.298845 0.6523316 4.8841248 0.11762443 3.7482817 1.610829 4.554107 -2.136332 1.8461181 1.6300646 -0.37530503 -5.8658395 -1.23774 3.5048838 0.27776888 -3.0553045 4.1981053 6.4815087 0.84979075 2.3386064 3.9641626 2.701272 -1.7369202 0.13218331 -1.7121197 -1.7086147 -0.49782905 -0.13828471 -2.9924319 2.1482334 3.676163 -4.6422663 4.270854 1.2159157 0.711291 -0.7753345 2.545733 1.1354676 3.7656386 -4.634211 0.6244426 -3.0716672 -1.0306013 -4.931775 0.73129153 0.7713468 4.1928606 -3.278412 -2.621852 -0.48823786 2.6082368 1.0436982 -3.2746837 0.2562444 0.5150585 3.7852504 0.8288687 -1.2420872 -1.3498269 0.6208761 4.871961 -0.7570625 -0.11698691 1.114568 -2.0587907 -4.9827867 -0.66068596 -0.22058585 0.73964816 -3.6855626 -2.9931633 0.02977106 -1.1851913 -1.7615714 -1.7148186 0.090419285 3.5463285 -1.6166828 -4.2683644 -5.6145577 -0.3028511 1.2907178 -2.8862958 2.725418 3.421899 1.2366747 5.0163097 0.05104622 -0.038521808 -2.7109334 -1.6619 5.0429254 -4.940262 7.2389574 5.8963685 -0.51559675 1.8451325 5.987383 2.2033093 -6.5373216 5.7915993 4.4715133 0.67784685 -3.5822291 -2.1979573 6.598688 3.4247706 -1.2816964 -0.3778649 0.34241453 5.274692 9.404965 -7.3198576 -1.1403126 3.6235611 -5.040842 1.6165607 4.371983 -2.835134 -7.271277 2.2769265 0.055235878 -0.4814837 3.7305698 1.270278 4.5888333 -5.375911 -6.6497684 0.08895294 -2.5622966 -4.088643 1.9890033 -4.487491 9.26594 4.838093 -5.1600347 -1.107421 -1.0677288 0.4732076 4.436372 1.3459952 1.1630585 -3.3266928 8.6478195 4.7145324 -6.375347 -5.0977564 6.049359 -1.388771 -4.9761214 1.5817161 3.2877622 3.387668 -5.832237 1.4562674 0.70694447 1.9611095 6.456381 1.5970054 1.1131854 -4.0154724 -4.1964936 -0.7475583 3.4895978 1.9835446 1.3802314 -1.3112642 -4.2534266 -6.1053934 1.067414 4.698112 -0.898488 -0.91247874 3.8569756 -0.1486856 4.580815 2.844682 -0.36279792 3.4050167 1.587551 -0.5106499 4.512072 2.399251 -5.67753 0.41656336 2.8755217 -0.48190647 1.3398845 0.88934726 -5.6015034 0.77787876 -8.380792 1.8522099 1.4925383 1.3747572 -2.6513343 1.3692026 1.9770684 5.2795167 -3.219177 -2.4675674 0.016569942 1.9425404 0.377347 -0.57294416 -1.6249473 -0.88089097 1.9674542 -0.585704 -1.7379112 -1.3306512 -0.73637676 -4.092842 2.4284303 -1.1648932 -5.24091 2.1250381 5.059018 4.487319 1.4598019 0.1562803 -3.520555 -0.12369195 5.4616265 -3.6169252 0.7891892 -3.3440485 0.30275953 -4.820328 -3.6909244 -0.14721102 -1.5431236 -0.4414531 1.9063303 2.4755757 4.673644 -0.48165 -0.18854295 -1.008973 4.304156 7.738451 7.6816707 -1.6965734 -0.016237408 1.7145917 -1.2007108 -0.97628033 -5.734253 -2.1107543 -1.1926336 3.3972108 3.8284628 -0.9321713 3.2415984 0.40491748 4.16869 -0.6383517 7.9248815 0.124515995 4.3633323 -3.0648546 0.85897744 -4.7512174 1.2763783 -0.075207554 4.064405 3.2347262	N-acetyl-S-phenacyl-L-cysteine is the S-phenacyl derivative of N-acetyl-L-cysteine. It is a S-substituted N-acetyl-L-cysteine and an organic sulfide. It derives from an acetophenone.
3611397	0.9847654 4.4565105 3.1295347 -3.2408607 -0.51539236 -4.9894185 -0.041292362 2.1181812 0.65557444 1.5809927 4.0382447 -2.3888988 -2.548993 0.6753082 -0.6129503 -1.5670102 -0.5262467 -0.2782904 -5.2538614 2.5802617 -4.4117374 -3.0757139 -3.3345075 -2.0458052 -2.6215148 1.0607567 0.02285102 1.8475219 -1.0592529 -2.037941 -0.094132006 -2.2705102 -0.97079694 1.3632914 4.300222 2.2654276 -0.68066895 3.665944 -0.6644027 0.49689275 -3.0360746 -1.0083568 -1.1867342 -2.5246024 -2.4033933 1.2551625 1.3509841 1.289626 -2.0822365 2.0425875 4.4928637 -0.61188745 2.539624 0.6988444 3.163235 -1.4421438 0.9230455 0.38366908 -3.1693969 -2.1171248 1.0269377 -2.603828 2.34243 2.8834362 0.37703934 1.1910006 2.1294885 0.07287674 1.5009685 -0.68398875 -0.5753267 2.6568234 -2.6091325 0.20682144 -1.6524478 -0.3424825 -3.17448 2.2737055 0.34400314 0.86722505 -1.8579116 -2.6404815 -1.2149036 -0.51813596 0.8924494 -0.41169178 4.059894 3.4373114 4.6011295 0.2708392 -0.48482084 -0.67746264 -0.2311036 -0.9662381 -1.3486494 1.7086307 2.9994197 0.74243855 1.2289752 0.46601218 3.6909556 1.38498 -2.496306 -1.7842057 -2.6593463 -1.569696 -0.55860543 0.8094231 2.213337 2.3928971 -3.3361642 -1.6044726 -0.82022667 -0.6262524 4.114815 0.26896772 -1.8686178 -0.9224217 2.1609304 1.078753 4.262864 0.5546268 -6.7513237 -0.036504693 0.7899991 -3.9481392 4.0356126 4.8103304 -0.18845664 2.1709185 1.7605771 0.83693373 -2.9125903 2.97655 4.4160023 0.68692446 2.9137814 -0.027386583 6.4950876 1.0619218 -1.6662872 0.023745298 0.49845368 2.681318 5.6161146 -4.7902975 -0.3140879 5.8085346 -2.4530056 1.4102113 2.5372033 1.719003 -4.383499 -1.12588 0.26852986 1.9867014 3.873053 4.24384 4.5631313 -0.7663307 -2.4417536 0.57097995 -2.851596 -1.9322885 1.5728577 -2.245331 5.0117435 0.079137385 -3.8554046 2.1727927 2.8755038 3.4766855 1.6879072 -1.7418758 -1.5940995 -1.1004806 5.875644 3.446227 0.89003825 -2.7206662 -1.6176016 0.18018913 -2.5193076 -0.105069846 0.30568862 -0.3761981 1.7799677 0.25444236 2.2429757 0.841873 1.9726934 4.9395747 0.4235463 0.5257703 -2.1350942 0.6726959 2.519589 0.569247 -1.3974317 -0.3456523 -2.7602422 -0.8664496 3.2741396 4.305455 2.4076266 0.42144406 -0.5003031 0.7910132 1.9054583 3.5730817 -0.5315516 -0.5562801 -1.439352 -0.7071147 -2.0665684 0.3701573 -0.72154725 1.5724323 5.1698775 -0.048713148 -1.3227715 -0.54852986 -0.88381296 3.7269979 -3.1146572 -2.6117182 -0.8058768 1.1559471 -1.5228741 0.22604652 0.26589257 2.6148221 -0.948263 -0.44596112 0.7852795 -1.4543481 3.7781057 -0.9640204 -2.0871096 -0.70682615 1.222173 -0.4097786 0.5371805 -2.258134 4.927038 0.70893514 -1.5187548 0.4595651 0.4849572 0.73418146 1.9957513 0.4767983 0.24836937 -0.34479022 1.5036721 -0.98402613 0.6782467 -3.4717453 -0.35836667 0.8665931 -0.14744945 -1.374687 2.3946326 -0.09793525 2.7327456 -0.9609265 0.23881093 -0.27325115 2.0291145 -2.2964005 -0.03633717 1.8472797 1.4156128 -1.7402763 5.034975 4.66091 0.63015306 -4.4923825 0.56719255 1.1294558 1.4694476 -1.7998638 -2.4014554 -0.79542917 3.70112 -2.1796093 0.20497167 -1.2048645 1.6172712 0.088030055 3.3780203 -0.058642477 2.9868298 -2.6425402 1.0031538 -3.5855105 -2.5456402 1.2601416 2.678904 2.7036033	Glycerol 2-phosphate(2-) is dianion of glycerol 2-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a glycerol 2-phosphate.
70698330	-7.3561697 16.406935 8.310123 -4.4217377 -3.2191188 -43.07943 4.3552604 -1.2396038 22.803328 10.5824 2.7181761 -10.842991 -18.774618 9.340109 9.090737 -3.9855573 12.320989 -18.6964 -49.372936 25.432274 -13.44064 -36.35311 -25.641054 -12.566113 -16.200052 5.3148494 9.505208 15.388474 2.4231658 -15.710904 6.9165387 -8.934269 4.491553 20.816557 33.96843 3.6758254 -12.151351 23.173065 3.5702412 1.664027 -22.987082 11.442277 -0.35363287 0.8115338 -8.539691 -0.23123091 -2.341692 17.352093 -6.670725 43.963375 18.49462 -6.4157767 21.949015 7.201382 30.704775 1.7038789 -5.7227654 25.506561 -7.660453 -6.8531327 13.05778 -17.12042 5.4780927 16.581055 -15.797537 -0.27695763 14.360657 7.5696235 -0.6320728 -14.183721 1.9449713 10.657282 -26.252506 6.736406 -1.3397142 -12.964323 -35.79474 22.707733 1.303406 7.0587454 -23.29055 -17.341764 -11.91807 8.138275 14.650128 -9.049788 18.656654 7.2775574 20.788816 -4.556882 -2.0826333 -0.6559609 -1.0879059 11.456267 -4.8474655 -3.9871109 18.884123 4.616922 -3.9684913 -8.761994 22.762987 -2.8590744 -30.910553 -4.8107038 18.082958 5.92944 -7.9169145 4.3674846 2.6385956 14.674697 -16.689693 10.1403675 4.54066 -3.658922 32.296364 -20.896553 -10.000956 14.165977 22.170824 18.436144 16.825924 8.530985 -24.682785 -8.064635 17.837803 -38.910667 34.70199 21.915688 -25.491682 18.493269 0.8974973 13.749515 -33.170296 37.265423 46.22803 6.002721 7.766909 -6.833629 41.588333 28.910122 -16.94264 -2.1083577 6.8065805 12.91075 47.044323 -23.44051 -16.33359 36.03855 -25.313263 3.5102842 13.576635 11.033189 -24.357544 10.033423 4.725343 10.522223 41.10974 23.831293 43.498356 -10.311738 -40.712383 -0.96188027 -21.21197 -2.3441179 10.776222 -7.0694294 59.17035 16.162655 -27.039312 1.5134778 16.213713 24.100914 20.220444 -5.4239793 -8.79363 0.8056574 36.063366 33.599476 -9.516851 -7.0600753 -21.250679 2.275047 -23.199286 5.047006 3.878783 -4.6304493 3.6916928 -13.956605 10.814871 0.033189893 17.434317 12.871964 7.6124735 11.119478 3.0862126 16.27338 9.09713 3.7264826 6.5007277 4.3288364 0.23280743 -1.4297295 12.4726305 28.943657 11.795407 -2.841997 -0.24076894 -0.43301362 0.678674 16.475582 7.419969 -5.37768 -14.724194 -6.665096 -7.5707145 18.325914 -7.7542615 -1.8014792 13.271361 -10.188395 -2.8284574 2.262367 -4.944702 23.433735 -14.436747 -18.335207 -20.044298 12.212309 4.8544235 14.944567 0.5590567 6.579465 2.7178345 1.2397735 -1.3868194 1.6393517 20.202026 -0.7113398 -32.427032 -16.797966 -3.5652215 -0.22273329 -1.143446 -6.838322 18.498775 2.4802222 1.7155961 -13.473416 -8.483294 -2.903846 11.371498 7.872859 -12.832859 13.274046 11.398482 14.91618 2.7145023 -29.323606 -11.901234 7.745658 -13.531684 -16.208725 5.169178 -2.8477268 4.286639 -8.102769 15.508143 13.057264 24.703922 -8.840246 3.7114854 2.2802775 0.57796067 4.0908165 33.36888 30.013184 -5.9506025 -14.420559 14.134829 14.161894 -2.161587 -1.8584714 6.844477 2.0587635 22.330936 -19.350655 -13.013051 -5.015108 26.385008 5.893402 16.60083 -17.72763 40.493168 -6.780119 6.6563187 -37.986137 -7.144096 -8.382303 20.385872 11.099467	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc is a linear amino pentasaccharide comprising N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked in a (2->3), (1->4), (1->3), (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
91755	-2.7713585 7.0115266 -4.014855 -1.1196843 1.2333544 -5.337053 -9.767402 1.3263044 -4.9866405 4.82556 6.4941936 -4.3995976 -0.47686353 8.91983 1.4733342 -0.40563813 5.8494573 -2.0989475 -10.525881 6.2754354 -8.170058 -1.3349698 0.65298986 -5.819413 -2.4635706 -1.271942 0.59727806 6.057685 0.903323 -4.1700478 -2.614111 0.39877978 4.162004 5.8568287 -1.1317486 4.034315 7.9647217 1.4795288 -1.5813844 -1.2828673 -4.604376 2.8684475 2.358755 -4.03743 -4.1209106 -5.790543 8.489049 -5.5220084 -0.25319508 2.340334 7.743401 2.6835282 5.4921002 0.19739994 -2.609552 1.6258852 -1.9193233 -6.681945 -6.119439 -1.2253848 2.2105496 1.5211651 -0.5004274 1.571826 -0.25703442 3.4193044 1.4477215 2.1858468 0.17775524 3.1883492 -2.314648 5.028193 -1.2823629 1.822784 -1.9219762 -2.832166 -3.355798 6.8537397 8.63372 4.6216764 5.873064 -2.919793 1.8402528 0.32689616 0.2211574 -4.0984864 2.792479 -3.351191 10.582943 -1.6390476 -4.894517 -10.73592 0.69847935 1.2560282 0.36811757 2.231494 2.7158241 -0.23573706 -6.0350704 1.8202858 -0.72337073 -4.7347126 -3.123004 -1.7580224 2.8496437 3.6904776 0.30344856 -2.2707942 1.6090322 3.0368443 -5.202148 -3.9104433 -3.2706373 -4.48031 3.9862947 -5.247134 -0.19569807 1.1931572 0.5144377 5.240402 3.2503138 -4.2172766 -6.080037 -2.520904 6.3916783 -8.395857 7.263561 6.8030457 0.5005772 4.4936585 6.920336 -2.0706148 -10.525991 4.9781017 8.168541 5.383054 -1.9213578 -6.402795 -0.16025409 5.489022 -1.6564107 1.3764162 2.2577915 7.1638246 11.897423 -9.583943 -3.240358 3.9673107 -8.544203 2.7443912 8.280583 -8.518133 -11.561002 5.3494296 -3.1260679 -2.9749346 5.0459356 1.9174418 -0.36154944 -8.587373 -0.03781151 -1.0013833 -4.9777265 -1.579857 2.796101 -2.4808156 13.214549 2.5290337 -4.51746 -6.1166115 -2.9467087 -1.558284 10.430256 -1.025662 6.676966 -7.0058947 6.4863358 0.43260285 -5.7392473 2.8882804 9.565071 1.1029575 -4.938614 -3.2793422 6.070693 0.16794994 -8.598977 3.2573273 0.041835457 1.0341619 10.07992 -0.8143987 -0.5780973 -5.292401 -4.0922365 -2.9657924 4.5202603 -1.416492 -2.6831064 2.8414402 3.5698342 -8.876931 1.4465889 4.007439 0.5310023 2.6666906 -2.1453352 -4.151152 7.3005996 4.243339 -2.1678882 8.621291 1.8159542 2.7916608 6.9637756 4.1600943 -3.956132 5.3453817 -5.179669 -3.5434017 5.5503225 -11.645482 -6.698855 -6.300305 -7.487054 -1.340832 6.5737143 -2.4669852 3.2390902 -2.855969 4.5541296 13.486548 4.7839985 -2.564248 -2.5714097 1.5023907 -4.684685 2.2924693 2.3559203 -2.4790077 -0.35981882 -5.635682 -4.571965 4.664883 -1.2426665 -3.0978303 6.2720776 1.2614797 -7.3117466 1.1257071 2.752373 10.712993 8.101863 -0.718787 -7.611237 1.7210473 5.0781107 -7.198128 0.8540952 -5.9829755 -3.14442 -0.5998266 -7.0152664 2.2240832 -9.059798 -2.9564466 -0.99281275 0.8206365 1.4530073 5.4873075 4.349734 -2.9055994 3.5352974 8.365517 14.582267 -6.3164005 4.4066715 6.2708607 -0.11542779 -1.9602463 -11.813827 -6.8798957 -8.429688 9.135805 5.3383503 -3.394949 0.90959334 -4.3433437 4.656097 1.7103955 2.6489084 3.0816324 9.208465 -2.976506 4.2744403 -8.180916 1.9916133 4.5555 0.2869437 6.359236	5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one is a member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is a member of furans, a cyclic ketone, a secondary amino compound and a member of (trifluoromethyl)benzenes.
11242315	-1.0225552 7.2274313 -2.6717405 -0.61697674 0.87400365 -7.721168 -5.003877 2.2760365 2.1724586 3.7712603 2.7262657 -5.960747 -3.1489017 8.879443 0.3205218 -1.1063067 3.4416044 -0.85387594 -11.527704 4.837169 -3.9266815 -4.6814017 -3.8740592 -2.9954963 -3.6905222 1.6631613 -0.09945007 4.4205894 0.5186173 -4.267586 0.29295185 -0.011902466 2.245259 4.721579 5.5907016 1.4012302 1.838722 2.1556005 0.32637334 -2.6551633 -2.671387 1.6873232 1.0372496 -1.6009588 -4.7612724 -1.549223 2.4904673 0.5495769 0.020290084 4.8078613 4.649431 -0.23568466 3.0523148 1.667604 1.519692 0.5461101 -1.9826546 -2.3813734 -2.6557148 -2.4525096 1.7403905 -2.115191 1.4291958 1.4989121 -2.9118001 -0.18130283 0.7500937 3.1896083 -0.6025734 -0.3748799 0.7928966 2.4181035 -3.8023758 0.25748107 -1.3678131 -1.3492755 -3.819706 7.2346396 3.979126 2.2106137 -0.5051685 -5.3386846 0.6846037 1.2059156 0.103863224 -0.8269062 4.0629053 1.4414779 6.192789 -4.444503 -1.8955169 -4.6502357 1.6324619 -0.2072041 -1.5041562 0.49658445 2.3840005 0.36782873 -2.678372 -0.1683696 1.4115638 -1.8894305 -6.2504478 -0.6623814 4.1206355 0.56624657 2.5518363 1.2379625 0.21808483 3.7498574 -3.9353027 -0.71567774 -1.2243063 -3.4436562 7.565103 -4.0417986 0.49574625 1.3190839 4.09121 4.7909417 4.6129417 -2.22639 -7.8819423 -1.5630376 3.4611735 -4.049935 8.558061 5.074267 -2.4204507 5.7298017 3.045766 1.6797421 -7.4102316 3.694563 11.666503 2.6822274 3.0543888 -0.5825432 6.640185 6.6667027 -0.5934969 0.42674863 1.8281107 3.201896 9.335007 -3.5022511 -4.4942513 7.6186805 -6.381727 1.7484645 6.831903 -1.8882957 -9.196053 1.1253316 -2.262037 1.8733606 9.276397 4.451253 4.822751 -5.96503 -3.2041235 -1.15256 -5.9258404 -2.6625912 0.9306232 -4.415526 13.518469 2.2061784 -3.1339703 -0.5697478 1.6399999 -0.6997129 7.1235704 -2.4258883 2.3667808 -2.310422 4.345961 1.116513 0.5880553 3.3438132 -0.055173583 -0.8518033 -3.7614675 -2.574081 4.004803 -2.7512934 -1.4789437 -0.7700962 1.7490987 -1.8496985 7.723542 0.45305547 0.7131642 -0.32421324 -2.1411672 2.6345258 1.0846514 -2.144566 -0.578707 0.21309 1.4339951 -4.3568525 1.9618344 3.9938445 1.8707845 1.9859753 0.60723233 -3.8967686 5.047705 2.7197814 1.1157544 4.840004 1.5973482 3.2598333 1.7877162 3.480177 -0.5528481 3.6812444 -0.6595493 -3.090492 1.1228051 -10.4150715 -3.207021 1.5720962 -4.749737 -3.697348 -1.0990183 -2.3512912 2.0759537 -3.5302005 2.6201863 4.7654643 1.4860713 0.8858964 -2.6742783 -0.2043524 2.973708 1.5722562 -0.27327338 -2.1625586 0.634662 -5.2840505 -5.285103 1.5289552 1.900711 -1.1918855 2.0450432 -0.775127 -1.5531411 -0.96107835 4.6021395 3.898302 1.7600039 2.73886 0.5846763 3.129897 1.2593532 -6.8116946 -2.050965 -1.6149881 -3.041518 -1.5443751 -3.0625024 2.9560006 -2.1857622 -1.9453765 1.547979 0.7609284 0.53384864 1.2313602 0.7201715 2.1778986 1.0187931 2.3317077 8.526154 2.3656368 2.9060433 -1.5911604 0.48587328 0.71067953 -1.445133 -3.639618 -1.258716 1.8755016 3.8049412 -4.8249702 -1.822362 -3.0481281 2.500496 1.1537658 -0.13708684 -2.6079218 9.320926 -2.1286142 1.1409125 -7.0692954 1.4580863 -0.10175727 1.2027843 2.7175922	Roducitabine is a triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has a role as an antimetabolite, an antineoplastic agent, a prodrug, a DNA synthesis inhibitor and an apoptosis inducer. It is an organofluorine compound, a primary allylic alcohol and a triol.
70678996	0.8226337 2.883073 0.45834225 -6.610381 -0.17404592 -5.2960825 -1.3597484 4.179351 -3.8479013 2.0923991 3.7099323 -9.164267 -0.35601047 -2.1313603 -2.9632008 -3.1244416 -2.308285 1.4807308 -8.129343 0.81319076 -5.937336 -4.039128 -2.1120298 -9.219648 -2.0499315 5.1192164 0.7590783 6.197025 -4.289459 -4.6903405 1.5121899 -4.1773353 -0.9368719 4.736444 5.882675 4.706576 -4.801142 9.024664 -2.4837477 6.0614014 -1.5390736 -5.9638505 -1.0309433 -2.1853948 -8.496184 -0.24670291 -1.8870581 3.084119 -1.1541908 6.015797 4.995958 2.0321364 3.2376797 3.683194 3.1008632 -4.223207 2.2121735 -1.1508338 -0.033648133 -3.3774772 -2.6716926 -8.535373 3.544055 10.126365 1.5812367 1.4275335 1.6790258 1.5850867 0.75902414 -0.5633715 -0.64599276 1.8682297 -4.7877135 2.6842978 -2.7640622 -0.87218755 -1.5025383 4.212467 1.1588508 3.561195 -5.9991703 -1.0764086 -0.62224513 5.4804106 2.8986166 -1.6257416 3.458583 2.9388046 9.8383665 -3.5211651 0.34885532 3.6244645 2.3844414 -0.03540565 0.15931453 1.3900431 0.5167026 0.9325179 1.1589888 5.389988 4.268131 3.3350866 -3.5336502 -1.2748597 -5.14024 1.8507793 -0.19273822 2.3542986 1.6331857 5.4078016 -3.4301946 1.5185928 -6.705563 -0.84836715 1.2101625 -1.5181512 0.24066418 3.3890731 3.88196 7.8098087 6.5592017 3.6279979 -6.6060266 0.535049 1.1814579 -9.466488 6.236252 8.779657 0.6978129 2.3489237 10.278481 -4.3018694 -3.7845466 3.596284 5.0659275 -2.239909 1.9528873 2.9250817 11.910218 -1.1112106 -5.705445 0.8372642 0.40610647 4.7492085 8.817741 -12.215084 -4.436653 7.8887053 -6.055115 1.1777138 2.3251016 -0.78198826 -6.3828115 3.044219 -2.7263825 1.876506 4.78738 7.599857 9.584158 -0.99976164 -6.6236405 1.3455634 -3.8470547 -6.5511355 4.008148 -0.4148188 6.1019855 5.997989 -2.9730997 4.1668243 1.1477491 6.5277057 -0.52762634 0.44570154 -2.7358065 -2.2042434 10.779541 5.6668086 -10.579598 -11.963078 2.0294642 0.2450014 -4.0960903 1.1595767 6.193741 3.9096072 -1.3946766 1.3336049 4.19187 7.5579906 3.2498453 9.629101 -1.7314982 -2.3575537 -0.8861739 0.90898144 0.95647895 5.552902 3.591638 0.45061043 -4.9387293 -0.8573338 3.115372 3.495791 1.7709708 -5.378117 1.4032027 0.52714276 1.2500005 1.1067014 -1.3342125 -1.1374041 1.5603275 -5.296715 -0.5230352 0.18572937 -5.365597 0.031218983 6.5119967 -2.3391922 -2.8393188 3.4295733 -3.7687416 3.9070718 -14.10064 1.3975066 -3.9567177 1.1541849 -6.5145082 6.536427 0.6184859 3.075135 -5.6008945 -3.83177 2.1522462 0.15291002 7.2948966 0.04158952 -2.3900132 -0.07563829 -1.564713 -1.2402966 2.8855498 -1.5136693 2.9986234 1.6927339 0.16643865 -1.8891051 -3.2579653 4.2257056 5.0165157 -0.013461545 -1.4181843 2.0801916 0.3799218 -2.1441774 4.453449 -5.8197412 -3.5356956 -0.83299637 0.53271174 -5.067473 -0.11930764 -1.4836528 4.863154 0.7949712 1.9930108 -3.1489534 5.54914 -3.1687093 -3.9678934 -3.1020203 0.3979837 1.6942072 3.3675764 6.883945 -1.5277241 -2.2837098 3.5408993 -3.5754654 -5.4913955 -0.6587107 -2.2092628 -1.0039923 7.580661 0.96632147 -0.06690741 0.9501859 5.5853963 3.3475876 7.6623964 1.5985626 5.2560706 -2.3120546 0.7173826 -7.8714767 3.1447093 0.19447184 3.095253 4.3753853	3-dehydro-15-methylhexadecasphinganine is a sphingoid that is 3-dehydrohexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a ketone. It is a conjugate base of a 3-dehydro-15-methylhexadecasphinganine(1+).
25163995	0.22489914 5.39949 -1.1397343 -2.7119827 1.378249 -6.755921 0.8423274 4.1506786 -0.673554 1.140481 2.6346703 -6.184832 -1.3994098 0.82636696 -2.2549043 -1.3336469 -0.9305177 -0.4446734 -8.247192 4.6666465 -5.225034 -5.0155444 -4.615962 -3.9450455 -3.1201556 2.6081128 -0.14883508 2.9404635 -1.9536121 -3.2429342 0.081799 -0.59837365 1.590502 3.9073956 4.6126947 2.6956642 -1.5082216 4.2386355 -0.36401802 2.4228072 -2.9420772 -0.19055007 -2.3234239 -2.2153301 -6.838292 0.68715286 -0.27509287 1.5162677 -2.1126294 3.1081417 3.4701524 0.4293406 0.5409895 1.8747833 3.7978876 -1.0847288 1.4048743 0.046040058 -1.8892999 -3.8118968 -0.9991087 -4.2164264 5.817999 6.8587523 -2.3215418 3.09906 1.7238975 1.3391061 1.2244529 1.5944947 0.94391286 3.991464 -5.6263413 1.7589524 -1.8732462 0.38112807 -3.0384355 3.5127017 0.40342546 4.2285233 -4.146589 -2.2289457 -0.8788563 2.1481953 1.1993567 -2.7909217 2.851188 3.3107266 5.7531576 -0.49560508 -1.6621614 -0.5683017 -0.100940354 0.81425583 -1.945202 1.1680632 2.2954986 -1.8283119 0.6687218 1.7611028 4.648146 3.1584916 -3.4003081 -2.6218574 -2.0409899 -1.6955462 -0.1222244 0.83237344 0.8601542 3.6523113 -3.7005653 -2.1563482 -3.2469378 0.48174298 2.5373836 -1.6066267 0.50676906 0.7221005 2.7677052 3.3850663 2.9414606 1.6257194 -8.334224 0.099377856 0.04913201 -3.8983982 6.395342 6.6432767 -2.1068878 1.2659369 5.3783255 0.9714062 -3.270934 4.164188 6.140737 -1.2260561 1.0784878 0.9968357 8.863541 0.24926153 -0.8772738 0.4219796 0.8625543 3.8453412 7.2219386 -7.043362 -2.9300315 6.821631 -4.764352 2.270065 3.7115061 0.719036 -5.294705 1.2102371 -0.87865514 3.736466 7.194404 5.4028373 5.0675707 -1.4778892 -3.81077 0.25091636 -3.937933 -3.307833 0.9679018 -3.9617648 8.443196 1.7695749 -2.543327 0.1872212 1.2608194 4.0828676 2.4698532 -1.2545351 -0.8909229 -2.1460607 9.34439 3.1375446 -3.570818 -5.891123 1.2878653 -1.5819912 -4.142048 -0.544125 5.08512 3.5619562 0.7314761 -1.6443216 3.5455582 1.4868537 4.473448 5.9174294 2.030063 -3.281939 -2.134649 2.7712288 1.9870678 1.56631 -0.5769641 -1.9145823 -5.237971 -1.4283658 3.7125268 2.7647934 2.6725848 -0.2610903 0.90722954 0.8651788 3.1835928 3.7990963 0.5316591 0.53943974 -1.3113464 -1.2770679 0.18809304 1.50987 -3.0060942 1.3647102 5.795089 -0.10949847 -2.630274 0.15278338 -1.9338515 4.1518135 -6.966578 -2.127952 -4.4978185 1.328871 -3.5071502 2.4786294 0.44318646 4.068042 -3.800926 -0.9771895 0.5056509 0.085853845 5.095281 -1.1097579 -1.7800312 -1.4614328 0.40005913 0.8654671 0.123479255 -0.42306098 3.5115745 -2.0505416 -2.5304704 -2.0532115 -0.95671695 0.13913646 3.520339 1.1402535 -0.9762111 2.2377996 -0.49990886 1.1310605 2.315787 -5.920916 0.47105402 1.8868175 -0.4297871 -3.0162535 0.96435946 -0.19081447 4.4602923 -0.5195388 4.1498785 -0.44002157 2.5532696 -3.030139 -2.0043225 1.4853934 2.3752415 -1.315887 5.9585075 3.5876386 -1.1665616 -3.9604568 -0.2611837 -0.5095166 -0.79134417 -3.424286 -1.3506434 -0.26512676 4.5148273 -3.1667695 0.9396372 -0.21973968 2.1015987 -1.3410063 4.794181 -2.7444093 3.521355 -3.1457937 -0.8359726 -5.549564 -0.787777 1.5860741 3.1239712 3.519042	Erythro-5-phosphonooxy-L-lysine is the 5-phosphonooxy derivative of L-lysine having erythro-stereochemistry. It is an O-phosphoamino acid, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It is a conjugate acid of an erythro-5-phosphonatoooxy-L-lysinium(1-).
135424747	5.702084 20.50452 -2.9142618 0.7043439 5.497994 -22.502039 -6.0694475 15.06987 13.969007 7.3160486 10.017991 -17.114191 -3.3715327 22.56246 4.270624 -2.7693987 6.713743 -0.27949956 -34.788754 14.3044815 -13.446166 -14.053103 -20.609205 -7.437827 -15.10255 0.1344524 -4.0816298 13.607972 -0.019016594 -12.068261 2.5094101 3.5406532 6.387548 10.257126 20.74768 2.394333 2.1250563 11.25642 1.8061097 -10.001402 -7.1456213 5.7743297 -3.098632 -5.959151 -12.334087 -0.03562793 5.668706 1.6730744 3.1068935 5.4598155 14.600607 -7.8485346 7.300166 10.445772 10.89543 -7.281528 -2.4082046 -6.2726483 -12.350529 -8.461081 1.9683472 -3.0031428 7.229688 12.143416 -8.863126 -1.1763694 1.0687437 7.4631214 3.7565975 1.7797182 0.8594438 3.2076995 -16.842432 2.7996283 -1.1520368 2.0414925 -15.645593 15.99684 7.929464 8.022472 -5.3741107 -11.88673 4.981741 8.822721 -5.156932 -0.9894971 14.892392 4.455079 11.916637 -13.593973 -5.027089 -3.577777 4.53153 -0.889488 -7.7903104 1.4882665 9.666261 -4.4525537 1.271132 -2.6860108 2.9329216 1.0341288 -17.436333 -1.0630604 10.051018 -2.3234947 7.812868 -2.8060846 2.256364 15.738384 -12.197593 -3.1804209 -3.3360112 -4.2351637 20.655325 -5.897473 0.79935586 0.09856666 17.148869 10.842324 15.455419 -2.2261147 -30.451351 -2.5377512 14.443792 -15.437736 27.685112 8.737799 -3.4112628 15.506027 8.075895 3.514432 -21.151943 17.6182 30.917028 3.0163784 12.690379 -0.20345041 17.852467 20.67996 3.905109 -6.134315 3.7854688 13.345748 23.395473 -5.53736 -7.6406484 25.292778 -20.237547 2.6982422 16.849508 3.6255915 -30.384478 -2.2995992 -5.9099097 5.1810865 23.18133 15.201531 14.251721 -12.000598 -8.718201 -3.5367754 -27.109764 -5.2303715 3.2384381 -15.394865 32.55472 9.753487 -9.117941 -5.4193 4.86662 -1.2525239 16.34758 -10.668873 3.9931881 -3.9643188 13.918272 2.8725173 10.005562 9.216396 -3.4612372 -0.3734751 -0.71078527 -5.5736113 16.06712 -6.4710536 0.001699619 -5.2494 1.7530507 -9.142988 18.090893 3.3932319 0.007648021 -4.070553 -7.5631704 9.171697 -2.4071426 -8.908432 -5.5818405 -0.80034244 0.7901001 -10.418867 11.079733 12.19093 9.149743 7.4706216 2.9778728 -11.397768 10.417133 10.655062 7.5111732 8.089623 -2.2212305 12.998181 1.4892976 13.180637 5.574139 9.147026 1.0281377 -5.911283 -4.537995 -26.018469 -7.2543297 3.197213 -12.050209 -14.471864 -5.144921 -9.632373 6.673324 -8.702644 -1.8721339 9.14531 -0.12377462 1.6227952 -4.817912 2.0003293 15.263906 -1.6177443 0.7839492 -5.6556063 3.0910683 -12.316631 -7.97152 -1.0488608 7.3949223 -2.9902804 3.3900976 -6.9978848 0.08513937 -3.3317652 10.631743 7.0355024 5.658022 1.3656076 0.32467097 12.312482 -1.62392 -23.069117 -5.9203267 -3.8715553 -6.817929 -5.3422346 -6.502501 6.1836424 -1.2886552 -4.8289037 3.663463 1.2409768 1.2302957 0.6526124 2.8447611 9.264436 7.836857 -7.0921793 20.644855 4.0384007 6.845128 -12.527513 -1.0167296 1.0544498 5.0857067 -12.1867695 -3.8557343 1.5941694 4.898202 -16.206625 -2.7524877 -7.7198696 5.1941495 -8.188808 1.1101164 -7.290089 17.016226 -6.478675 0.7416642 -10.897501 -5.168604 3.302384 -1.0604035 5.7278695	5'-d(pGpG)-3' is a single-stranded DNA oligonucleotide comprising two 2'-deoxyguanosine residues connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus. It has a role as a Mycoplasma genitalium metabolite. It is a single-stranded DNA oligonucleotide and a 5'-phospho-(3'->5')-dinucleotide.
62920	-2.3328 7.308614 -5.1009398 -1.4598867 0.5581564 -7.0876727 -8.151017 1.6037545 -5.8712835 5.4417133 6.5057096 -7.185155 0.84892344 10.072358 5.1408916 -1.1968428 4.081326 0.8768629 -12.2671385 5.8614454 -2.6139696 -3.3241537 -2.230905 -7.4963202 -0.851763 0.19865626 -1.3641077 9.939355 -1.4298599 -8.816714 1.1448512 -1.3292067 0.58019406 6.969319 3.1143525 2.6078715 -0.44129062 5.989512 -2.1422594 -1.8656931 -3.2212718 4.8339515 4.408081 -4.827809 -1.992385 -3.7818923 7.315743 -5.540046 1.2872173 2.0671628 7.2355657 -3.6877837 5.8880386 1.1757517 -1.3434042 -0.9266408 -3.1360664 -5.51845 -6.1534286 -2.8591688 -2.8894825 0.88864434 -1.2561091 7.4898 -3.2489269 1.580854 0.38062295 -2.258789 -1.2245784 1.9126065 -0.16520816 3.089535 -3.6802914 2.5073414 -1.8746116 -3.6822073 -6.939748 8.180035 9.094738 8.268555 0.72036684 -3.5709076 0.41449565 2.550954 -0.49120378 -1.406335 3.863417 -1.6090311 11.512364 -3.3079028 -3.0795388 -4.1035295 -0.70438915 2.2557042 -1.7598913 3.0526805 0.7820998 -0.044845 -1.3057296 -0.6454196 -1.5952058 -7.3775587 -6.3406563 -0.6601794 2.6944869 4.40416 0.5205721 -8.695401 -0.28296304 5.6914067 -4.865645 -4.1666894 -9.283098 -6.1260114 8.19964 -3.8297586 3.365912 5.1562333 -1.1903052 6.66592 1.9744146 -1.0862725 -3.4992707 0.49026895 8.768264 -13.114727 10.010834 7.366304 0.90844095 6.3357816 8.161341 -1.4881781 -11.734805 5.944253 8.940596 3.919014 -0.42355096 -2.8102996 2.8953485 5.6365523 -5.545431 1.2212445 -0.54358387 1.9718149 12.215697 -7.595697 -1.1293144 4.7500315 -8.161227 2.432205 9.393117 -6.36623 -12.57416 3.1784327 -1.9988731 -2.338218 4.7865977 0.45055425 5.185761 -8.971715 -4.7974687 0.36321124 -9.765044 -3.2378192 4.3839836 -3.7169268 14.537911 10.214554 -5.897575 -1.8822644 2.359526 2.5305493 7.9894557 2.945645 3.3077254 -6.7630076 6.459864 5.1811423 -10.769989 0.42267865 6.8536453 0.9937322 -8.735771 -3.8471477 3.5786867 -1.9728407 -7.880591 6.071123 -3.4005945 -0.74207646 9.621937 -0.9004181 1.7427132 -0.12777615 -2.4713485 -3.022874 3.8144863 -0.5394586 -0.9259159 2.9761496 3.6358209 -11.190859 1.4403116 2.3424022 3.95629 0.88639057 0.97508126 -1.8731678 4.656802 3.5742066 -0.53374565 6.084935 4.599957 0.13790064 5.2913795 4.2400312 -2.6385882 4.467505 -1.2708746 -2.600654 4.262844 -10.047071 -7.0241 -2.942175 -9.461684 -1.9247228 5.6355023 -2.249953 1.1962401 -2.1689906 5.8733087 10.30707 1.5265441 -2.4851813 -2.2550304 2.837356 -4.395974 -0.20649278 -1.7773061 -2.2766006 0.17347223 -5.156427 -3.7795565 -0.10981476 -2.8213274 -2.1556072 5.134387 0.9718715 -5.5706983 2.610031 4.052369 7.5420933 4.196997 0.49364844 -4.867161 0.14720559 3.5290995 -5.782976 -0.3838681 -6.213513 -0.069587976 -3.4153721 -6.1149397 1.1058877 -6.122392 0.37916613 -2.0665343 1.7183168 2.621469 6.1971064 0.56175613 -5.4121714 1.3455203 10.246393 12.596412 -5.7459197 0.5160653 4.5093303 0.27914035 -3.0811641 -13.02513 -8.136838 -7.4427447 7.253926 4.0344753 -3.596257 7.001397 -1.5751524 5.8768935 1.8344396 2.4629319 0.4946331 11.219077 -3.3722339 3.2093098 -9.825875 2.4166634 2.8202608 3.5611396 4.816635	Diltiazem hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of diltiazem and hydrogen chloride. A calcium-channel blocker and vasodilator, it is used in the management of angina pectoris and hypertension. It has a role as an antihypertensive agent, a vasodilator agent and a calcium channel blocker. It contains a diltiazem(1+). It is an enantiomer of an ent-diltiazem hydrochloride.
10046567	6.94645 6.3702345 -3.7765648 -4.3177767 -5.280052 -6.3126016 -5.023514 0.08433065 -0.21519476 7.9201074 6.982416 -10.191548 -1.6378855 12.04326 0.98031765 0.28386924 8.622712 -2.9565015 -8.954887 5.314391 -8.491 -8.444134 -8.551023 -3.2305353 -8.860264 2.5123284 1.7761257 17.67761 -1.9988806 -6.300466 1.6070628 1.4304177 -2.9003491 7.3998156 12.727569 1.58399 -3.0600224 3.530877 -6.7871804 1.3249537 -4.2199755 -0.7373693 10.178609 -2.602174 -4.536451 -4.0528774 3.6844335 -1.0113319 -1.161849 6.212653 6.1322155 -3.0033958 4.9022856 1.1408098 1.72367 5.0203233 1.8798898 4.4721932 -1.1514496 -1.7967257 3.893795 -8.944472 -2.739209 12.005902 -2.9620485 -1.2895894 3.7743964 5.8759284 1.3226554 -3.9369488 -4.4287243 3.5981758 -7.308209 -1.4681476 3.7317762 -5.4262195 -3.5484765 12.366964 5.6940775 5.82391 -3.9328597 -0.77227163 -1.449229 9.351681 3.59831 -7.1402287 4.4212985 -5.780398 16.46023 -7.2769046 3.4322338 -1.898576 -3.6865497 0.6942158 -3.2861986 7.0481105 -2.351413 3.0400264 -4.571036 -0.15614463 1.1289995 -9.478758 -8.716802 0.165828 5.777708 4.9441237 -8.792815 -5.823109 -5.359932 8.726354 -9.336208 1.4687399 1.1763306 -1.2088774 6.2659364 -6.0808854 -0.9530473 -0.10450578 6.846415 10.39908 4.8626356 4.443101 -4.8822875 -0.8269349 7.051812 -12.131865 11.547193 6.198048 -4.825177 6.7840147 7.8626785 0.34192652 -10.988668 2.1209967 8.954056 1.3162146 4.927544 5.11174 9.761188 7.9138665 -7.9500403 0.33952752 -0.43735802 6.770367 1.2158589 -6.5173426 -7.7922907 5.4741073 -5.0481358 -0.70825505 -3.8244312 -3.5827773 -10.0966 4.587107 3.7548854 -5.390124 5.0378594 4.8462257 6.2699885 -3.9850907 -6.265744 2.8315554 -6.709587 -6.3194556 -9.783025 -1.986843 8.512378 3.2855036 -4.443211 -3.5833726 -2.623852 6.3334746 0.17068158 2.11084 -4.2120957 -4.904123 0.52808625 9.978751 -5.4668546 -1.0095679 -0.9957235 5.355299 -6.9119368 0.15425119 5.556147 1.0738422 -2.5186706 1.7619339 2.9843235 5.8640695 6.552447 8.53449 4.8202586 -7.7906938 1.318316 1.8449951 7.381333 1.4234818 2.77917 3.9313679 3.6862457 0.16493878 6.45162 8.167148 4.260793 4.780073 3.7587128 -1.9349983 2.5407834 4.527944 1.0191271 -2.1634657 -5.3420863 -5.64405 1.7361227 2.6545691 1.2574002 -3.5430875 -0.8468728 0.5589093 3.8672163 -6.6778464 -4.1345835 0.5784411 -3.4541764 -7.1079974 -2.929929 0.7517586 -2.0343337 6.273301 1.3015267 -0.26577267 3.7151423 -2.0990856 3.9992402 2.1809447 4.6093802 0.075271256 0.3142435 -8.682202 -7.835794 -2.0071127 -3.8653216 1.6305923 -4.1066284 0.731494 -0.45130897 4.087396 -3.360638 -5.071885 4.295 1.4561181 -1.745861 2.6656032 -1.2370238 5.9500823 6.0953565 -3.8954732 0.28340018 2.5147433 -5.4661655 0.54575324 -5.7859163 1.981797 -4.6804514 -1.5129778 3.2027 -2.1691442 6.3448296 -0.34432036 -0.45901626 -4.408748 -3.8431365 8.621621 8.371224 -0.30334738 0.5905229 -0.23566945 -1.202631 -8.322474 -12.576269 -3.2348197 -1.0338947 2.1404512 3.5559018 -7.594294 -11.198426 -1.1993082 11.70617 4.4846015 3.861251 0.2605378 12.969096 -0.9311482 -5.1435447 -14.441533 1.6215601 -2.663101 0.8392489 6.6356797	3beta-hydroxy-5alpha-cholest-8(14)-en-15-one is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.
107963	-1.57895 3.0183501 -2.3412318 -0.47245178 -0.20676059 -4.5481305 -4.4764333 1.1803224 -0.6239521 2.5870771 1.6378846 -3.9891675 -0.156095 5.772929 1.0633724 -0.15061997 2.4710588 0.9077269 -6.13895 3.2494605 -3.1423032 -1.2355987 -2.1768532 -2.3019404 -1.8478892 0.1235181 -0.16201851 5.472545 -1.6879933 -3.0019417 0.14044955 -1.1264949 1.9987079 2.9700375 2.2671628 0.7138057 2.083778 -0.3741987 -1.3149182 -0.49222744 -2.0967658 2.4095304 2.126931 -0.2619182 -2.8358343 -2.1286807 3.7585542 -1.2269036 0.927402 1.4026473 3.1361814 -1.9782748 3.0589137 0.023943957 -1.3196703 -0.45501024 -2.242599 -1.1122235 -3.584183 -1.2944947 0.7802779 -0.77074766 -0.7311094 3.345902 -1.3702664 -0.6306274 0.07279516 1.7657955 0.024144936 0.46625465 -1.5836465 2.4797802 -1.681142 -0.30226824 0.02504827 -0.881851 -4.4063826 4.4595647 3.1495237 3.5645094 1.0400704 -1.7613196 1.2608908 2.0618806 -1.4856268 -0.7633028 3.4273064 -2.6224208 5.7416077 -3.2211792 -1.8943787 -3.2355917 0.08073586 0.64241266 -1.3383936 2.3587492 -0.106924176 1.5917671 -1.8680176 -1.7602372 -1.632761 -2.6188502 -4.175861 -0.8617588 4.2459917 1.054759 -0.23180607 -2.6613843 -1.6320252 3.000746 -1.769648 -2.6454625 -1.5546575 -3.2549667 5.912688 -3.2701828 2.0501418 2.3813388 3.4774923 2.7619984 0.30105835 -1.3501415 -4.0489135 0.047526818 4.7581916 -4.755663 5.7339487 2.9781744 0.30567312 1.9201814 2.1992903 0.96664983 -5.135428 2.2248006 5.9356866 1.6885986 1.6890342 -1.6792591 1.2395188 4.79824 -0.3056599 0.21815848 0.50315243 2.298554 6.1234207 -2.2146342 -1.6706026 3.0323896 -4.81912 0.4571715 5.36052 -1.7091126 -8.26034 -0.067365326 -0.65113264 -1.6833912 3.6598785 1.0236936 2.1962516 -4.554348 -2.4136093 1.034579 -5.8342814 -1.2455677 -0.010778617 -3.9832003 8.008257 2.7496302 -3.0531132 -3.7952902 -0.99508864 0.101711124 5.699286 -0.4355576 0.71110445 -3.0012376 1.5163807 2.9363666 -1.9537575 2.2181604 1.6340833 0.054144524 -3.1408572 -2.2794037 3.5352938 -2.7448432 -1.9360865 1.565469 -1.2608762 0.09264967 5.956696 -0.23287849 0.72951704 -1.0919222 -1.5992857 0.356178 0.8609157 -0.8274241 -0.25179127 1.355732 3.656235 -4.976893 1.104416 1.8380204 1.4625214 3.705057 1.1790711 -1.6495458 3.4512904 2.9313571 2.373716 2.4595766 0.8319538 2.7102268 1.1967795 2.714189 0.3526342 1.2635365 -2.5357378 -1.6854922 2.8472896 -8.086395 -2.9979937 -1.7916961 -3.6066554 -1.5249406 1.4425479 -2.8285768 -0.045548737 -1.6833614 0.16916579 3.1177638 2.5240977 0.11056188 -0.77521527 1.0304395 -0.4310896 0.30434522 0.37976435 -1.1763084 -1.4553413 -4.7678304 -3.9232345 0.5535536 0.3829853 -1.0141015 2.199462 0.7751718 -2.4886544 -1.0961853 3.2588465 3.8897717 1.1119998 -0.80852926 -2.3735063 2.6741722 2.687971 -4.4357166 -0.7763301 -1.5612769 -2.371494 -1.161009 -3.926059 0.965454 -4.4234385 -0.975955 -1.5411379 0.42483643 1.3840066 3.5916123 1.344514 -2.8155303 0.31434417 4.9075828 6.652724 -2.4727404 1.8107355 1.0724579 -2.1016092 -1.6620134 -4.852172 -2.9769654 -2.9544578 3.6457236 2.317077 -3.8713043 -0.039963067 -1.0886706 2.7870605 -0.08985028 0.5857797 -0.46427625 6.1601543 -1.2965913 0.22003941 -4.4756455 1.3510879 0.24495968 0.3859988 2.6769693	Trans-3-hydroxycotinine is an N-alkylpyrrolidine that is cotinine substituted at position C-3 by a hydroxy group (the 3R,5S-diastereomer). It is a N-alkylpyrrolidine, a member of pyridines, a pyrrolidine alkaloid and a member of pyrrolidin-2-ones. It derives from a (-)-cotinine.
6432154	1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895	(2R,4S)-rose oxide is a rose oxide that has R configuration at position 2 and S configuration at position 4. Also known as (+)-cis-rose oxide. It is an enantiomer of a (2S,4R)-rose oxide.
129626720	-2.4072874 9.789888 4.5512605 -1.3385646 2.895892 -23.898903 0.5574654 -0.3142139 13.5708275 5.007036 -0.4668015 -7.3464313 -12.868677 10.977309 5.8956738 -2.8858955 6.547619 -8.431393 -32.32014 14.11679 -8.1173315 -17.762566 -12.797139 -8.165998 -12.7585945 4.5872984 0.40090817 9.899001 0.8606608 -7.433374 3.692475 -2.321379 3.0769181 11.923304 23.066607 -0.09436149 -7.94598 15.92214 0.51715636 0.2669495 -13.611883 2.5086086 -3.6760798 0.42640233 -4.862655 -1.9529548 -2.144911 7.828474 0.38754222 26.68741 8.432062 -3.998413 12.67602 0.54317844 18.12818 -0.30508983 -4.1279683 9.922229 -5.0814323 -3.8957303 2.5668185 -10.395772 1.2542173 10.417562 -4.9724627 -1.6026582 4.137109 5.2751474 -0.4140165 -8.871164 -0.42792565 5.2150645 -12.203302 7.7634044 0.09720379 -7.5731587 -20.269093 16.39225 -1.3773415 5.2449102 -13.197322 -8.086523 -5.2883835 4.9163165 6.7214794 -2.6323338 10.734784 3.050169 13.255322 -6.006899 -2.0667796 1.2661153 0.11661965 2.1872368 -2.2575674 -6.907642 8.950769 3.3974612 3.4795604 -2.0660255 12.53629 -0.14059007 -15.727684 -0.37336892 9.992368 7.317168 1.2339494 -0.1725224 2.2327604 7.8793707 -9.870832 8.653544 2.731168 -2.801325 18.692802 -11.757784 -4.7980366 5.939079 13.4812565 10.170345 13.915309 5.7262683 -16.165884 -3.7114089 7.1452885 -28.377245 20.993908 9.949771 -15.304147 10.981544 2.7674718 1.0806924 -13.860922 20.871752 26.531183 6.24194 7.5398464 -2.2664044 19.518236 16.710407 -12.40022 0.78742045 3.672228 4.68157 27.78753 -11.129825 -11.448991 22.579803 -18.379684 3.7747056 12.731907 5.805791 -10.827451 5.082065 -3.6518474 9.9633665 23.613565 14.008423 25.90717 -5.825957 -23.245619 1.8526633 -11.022162 -1.7420186 9.452173 -2.7054322 35.364017 11.332583 -13.275733 1.5257319 11.941172 15.602157 8.473792 -3.4681056 -3.9518719 -0.1798181 16.760262 14.852731 -7.0493736 -6.0045204 -12.88134 3.3932254 -12.399781 -1.4453588 3.9296124 -3.7805183 3.5562322 -9.139229 5.254829 0.51965564 8.337207 9.095608 1.9699947 7.7925763 1.0392034 8.569949 1.0781983 2.074125 4.370728 3.0109303 -0.26867577 -1.7772557 8.094657 17.633093 7.560478 -2.871652 -4.826001 1.903919 -1.4542774 10.232399 0.36970118 -4.32807 -9.136558 -8.640662 -7.279708 9.929181 -3.1912358 1.0266037 6.21536 -8.296673 -3.249507 -2.2271497 0.119799584 11.89439 -9.111489 -12.394616 -13.210512 2.4367251 5.406737 6.011384 0.609487 4.318366 2.4301195 0.8622436 -3.180737 2.4505305 16.69599 -0.49686995 -17.116148 -6.886718 -4.4751616 -2.499502 0.25334617 -2.1923048 11.625808 3.5078008 2.716382 -9.177652 -2.4673648 -2.2108636 4.6358113 3.0098696 -7.132406 7.5734444 8.823308 9.751108 0.6066314 -20.97793 -8.810009 4.4083257 -9.581577 -7.6589594 2.2167814 -2.5259964 5.5956454 -5.918847 8.351768 4.3535557 11.7223425 -2.2760618 -0.86670727 -0.24681845 1.7892272 -0.046405405 19.209013 18.25334 -2.181094 -9.847333 9.359782 6.877207 0.08888937 -6.3498764 0.052604437 -0.08889536 13.993452 -10.437862 -6.2846336 -5.3028393 15.120202 4.263761 5.4041944 -5.8977494 22.226753 -2.368559 6.5809693 -18.392057 -2.4204412 -4.966966 8.936804 6.310614	Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Me-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
95155	-0.13380457 2.1499248 -0.6586964 -1.8450329 -2.1850185 -2.8283155 -0.46757907 1.9933219 -1.593298 2.6606781 -0.25690642 -2.3326113 0.89672965 -0.4404652 -0.5977086 -1.6179885 2.5741222 -0.5438889 -2.811375 1.7110307 -1.5257547 -3.236354 -2.0235991 -4.324956 -1.4177442 0.48885524 1.603517 3.1147592 -1.5043473 -2.8234303 -1.7825359 -1.440841 0.92549974 2.9087934 1.1161559 1.9829297 -0.53489673 3.6004565 0.7511509 3.9012132 -1.7951379 0.61522156 1.2828399 -0.103755236 -3.2550168 0.27674574 -0.21077496 0.42471924 -1.6033077 1.6918716 2.4744353 0.3618349 1.6187205 2.8339548 2.0565627 0.85021985 -0.015730273 0.349163 0.84387255 -0.6308872 0.32097274 -2.8872976 0.4577501 3.2978876 -1.8128405 1.6989207 1.4411685 -0.19288231 2.501191 0.47949466 2.3669803 3.6164756 -2.584683 -0.17928669 -1.2210149 -2.223764 -3.3389685 0.56629395 0.92658913 1.6352856 -2.4088519 -2.5520782 -0.48850802 1.8366195 1.7650858 -1.7232307 -1.0560838 1.9100165 1.8197224 -0.10748282 -0.48639458 1.945531 1.0386648 2.8949783 -0.7441274 -0.21842536 1.1261295 -2.2089443 -1.3669431 -0.58256745 1.7607176 -1.0099831 -3.3443494 -2.5155163 -1.6105623 0.18284087 -2.5109801 -0.44757488 0.5840402 2.0671642 0.012781315 -0.70621777 -2.849641 0.10646093 -1.0281742 -0.7721869 1.0257549 1.4628273 0.6907306 2.5150766 0.64775753 0.23886248 -1.1671492 -1.5161581 -0.028046548 -1.9183775 2.4754193 2.7171624 -1.2624946 0.6647732 2.0770085 -0.27507603 -3.5479596 1.3876817 3.0798807 0.36477333 -0.4606548 0.28916827 6.814075 0.5437979 -1.6188776 0.0838787 -0.33790216 3.5426733 3.738795 -5.883686 -1.3832768 1.7323127 -2.4650838 2.0401 -0.17839402 -0.7711997 -3.9413807 1.1066208 1.521031 0.45031562 3.7745044 3.4366562 4.102643 -1.0331547 -5.2950935 1.5246482 -0.03660462 -2.6487436 -0.52154684 -2.3937361 4.190991 2.6402924 -2.3827002 1.27864 -0.18932223 1.0159317 1.4994469 0.5988438 -0.11981243 -0.4910704 4.9585953 2.6712239 -1.6164854 -2.2785127 3.1388059 -1.6092327 -3.274674 0.65221405 3.4360356 0.9073455 -4.294609 0.16474889 0.91693 1.7023237 3.6596951 3.4175224 1.3257793 -1.189695 -1.9030142 0.33473003 3.4938743 1.8688071 1.3710104 -0.439323 -3.8048003 -0.72472835 1.3783209 2.9069242 -1.680307 -2.0584733 1.9297779 0.23061274 2.1981854 2.106899 0.51251894 1.825443 0.33440822 -2.5790348 3.6235178 -1.1148882 -3.210242 -2.6266558 4.4115667 0.0144783985 -0.47198054 3.8653421 -3.0653155 3.3376894 -5.434879 1.2231406 -1.0183629 3.5920823 -2.3938603 1.3462046 0.4408168 0.8009341 -1.6731029 -2.435451 0.89467144 1.1531957 2.336299 -0.3691641 -2.1867983 -1.2526039 0.4794613 0.7036836 -0.63321465 -0.579108 0.3614185 -2.9376557 -0.45733207 -0.21654397 -2.01915 0.018119927 3.3311052 1.0100572 -1.9415224 0.7647469 0.10110031 -0.25395656 3.49272 -1.910846 -0.32487315 -1.5773704 0.38137975 -3.8091147 -0.26221937 -1.9988663 -1.3732406 0.8539474 1.8065995 -1.1167743 1.3081739 -2.1565242 -2.8871722 1.3699337 2.6625333 2.6811743 1.0686091 0.29152077 -1.8526075 -0.37459508 -1.460058 -1.2013676 -4.020506 0.9759735 0.95306826 -1.0884869 0.5843164 -1.5056806 -0.08441527 -0.78689885 2.3351886 0.5336134 4.455511 -0.9804994 2.3530834 -0.27915114 -0.38627794 -2.8226147 1.5314739 -0.15854326 3.3192847 2.703112	2-methylideneglutaric acid is a dicarboxylic acid comprising a glutaric acid core with a methylene group at the 2-position. It derives from a glutaric acid. It is a conjugate acid of a 2-methylideneglutarate(2-).
6437065	-0.78183943 6.5121026 -1.662329 -4.9945087 -1.6941075 -12.288416 -7.5514517 2.3330176 -3.0212514 2.4683516 5.7638497 -6.2929616 1.6606781 6.2699146 3.4622738 -1.4418156 6.1982164 1.5471005 -11.167269 9.685073 -6.83166 -5.3684688 -4.1687217 -9.638401 -4.107393 -0.19033083 2.3094807 11.85195 -4.427477 -6.5845323 -0.23803432 -2.9188914 2.050523 6.272225 7.6667047 5.7514405 2.4493518 4.8860693 -0.8073946 3.2775989 -1.089239 2.1861064 1.6245457 -3.0086956 -2.2161849 -3.107572 4.737404 -1.7403467 -0.24158248 6.098659 7.0766597 -1.1256304 2.932498 3.0006828 0.08997588 -1.1233935 -1.6884831 0.08509487 -4.383898 -2.8255713 -0.8376354 -1.8534397 0.9425831 6.0787816 -5.3175282 2.437786 -0.016395763 4.8247457 0.15313874 0.05514556 1.1237825 7.043867 -5.4216714 -2.8987951 -2.917925 -3.9415324 -10.672583 8.095291 7.8735433 12.044632 -3.1876247 -2.8397028 -0.80058736 8.400445 1.4665544 -4.6357527 0.35141253 -3.2159035 10.951695 -4.303274 -1.3374166 -1.8634565 -1.3364948 4.0510335 -1.3389077 3.6024532 -3.0539792 -0.29342073 -7.7415333 -0.12761928 0.300582 -6.1751194 -8.73491 -3.4166236 5.926623 0.31668913 -1.2214205 -5.201973 -2.727755 5.0180078 -1.4440902 -5.910938 -5.8335156 -3.9004385 10.785795 -8.425349 2.0814457 7.9449267 5.3766627 9.492576 4.342457 -0.67922854 -3.7987664 -0.4560706 9.815737 -10.147524 12.0963335 8.6458 -3.0346832 5.002011 7.89925 0.030144066 -13.20085 7.2729006 12.133537 3.6445673 0.23229438 -4.0747275 10.320268 10.319653 -3.3069801 -1.0209807 0.6698287 6.075728 10.917137 -10.855576 -5.49296 6.1436477 -7.7670803 3.229358 4.6499434 -2.4374022 -12.553411 2.5760612 0.73880285 -3.0997012 7.0213757 2.3707242 7.0117335 -8.615191 -8.870464 1.990842 -4.7523355 -5.6775136 2.6638777 -7.109585 13.292266 6.9231057 -5.7443185 -3.0017076 -2.9938514 5.2783604 5.91756 -0.07751779 -0.068908475 -3.5506806 5.8331165 8.425726 -7.2944245 -3.0920918 8.703435 -2.7401104 -8.140456 -0.26411942 7.2288713 -3.4661345 -7.3287845 3.956078 -1.9501634 3.7692616 11.570792 2.2301915 1.4357073 -2.2440405 -3.9974306 1.878963 8.086756 -1.0112312 1.7502418 1.1481701 3.4576538 -8.201729 4.0336742 4.2613897 0.03352125 1.5215516 4.4453883 -1.6885264 4.8443027 4.062539 -0.05795747 6.051089 2.2216475 -1.3311334 6.885095 3.8076606 -3.2794785 -1.6111038 -1.3629186 -3.0672066 3.283496 -3.9152243 -6.5825644 -0.13039845 -8.505995 0.25622964 -0.5100429 -0.23692146 -0.15118048 0.801193 1.4520334 5.5793977 0.4335075 -2.5891283 0.43044585 -0.44725406 1.0672548 0.3218041 -4.306041 -1.6101274 -0.645525 -6.6186705 -5.2218556 -0.6236715 1.3462913 -3.750827 0.8066249 1.3590298 -5.410987 1.0116595 6.8398094 6.807361 1.6505363 0.80392087 -3.6072853 -1.9276831 8.154871 -8.753178 2.1676326 -4.517029 -2.2525363 -4.52221 -6.98837 -1.0239435 -8.513273 -0.13848674 4.374305 1.7930894 4.4134665 0.28424683 0.5323969 -2.8714583 0.34382725 11.384447 9.589673 -2.0561721 2.111693 1.95182 -3.407389 -3.8009899 -11.698469 -1.623764 -4.1796975 5.727466 3.886316 -6.4358234 0.23367949 0.52251494 7.3493066 0.9548907 5.171312 -1.5294822 10.271696 -4.953112 -1.4852593 -8.778988 1.0387573 -1.5497987 5.549795 7.378134	Ergometrine maleate is a maleate salt resulting form the reaction of equimolar amounts of maleic acid and ergometrine. It is used in the active management of the third stage of labour, and to prevent or treat postpartum of postabortal haemorrhage caused by uterine atony: by maintaining uterine contraction and tone, blood vessels in the uterine wall are compressed and blood flow reduced. It has a role as an oxytocic and a diagnostic agent. It contains an ergometrine.
71728393	5.0084934 11.874116 4.717779 -12.99291 -0.73588634 -9.662754 -8.856951 6.175181 -12.9185505 9.679416 16.535103 -11.93635 5.5120335 -2.5992227 -0.57640564 -6.9571776 4.0494947 12.108785 -19.005785 1.150752 -5.194759 -3.1155803 2.0585325 -19.536873 -6.783086 10.840645 1.6983767 18.412544 -9.797774 -10.70091 1.854342 -10.547852 -5.531494 8.890908 18.908396 11.366122 -5.7873073 21.67787 -1.6648071 11.396497 -0.97261435 -16.044382 -2.8946843 -5.668886 -17.178288 1.971839 -3.112745 6.648415 -4.016017 11.381558 14.714637 8.669984 12.106345 9.8464365 7.2610707 -12.33256 0.07069686 -0.42147434 -0.17996103 -6.7567353 -2.0316844 -18.356676 -0.09893467 22.767689 8.204151 2.0874193 2.1353776 -1.7421484 9.530951 -9.348509 2.6927319 -2.2001274 -8.47848 7.6775837 -3.7441618 3.0364223 -4.9220347 14.0035715 5.6631455 3.9366705 -10.345284 -0.3914612 2.0534446 15.60046 4.779542 -0.050238766 3.090702 4.06299 22.250399 -14.344913 5.2664886 8.453434 13.043247 -3.284627 -1.3999283 -2.1992486 2.3702052 0.8785874 7.9488916 10.093411 9.323249 5.1664214 -9.855824 -1.8515447 -16.5151 9.365936 1.4518409 1.2148387 7.252475 15.476318 -8.142364 5.9823246 -17.98323 -6.081159 0.22688203 2.2691774 -9.52684 10.368731 11.65442 16.135292 23.062693 3.573482 -3.0405333 -0.30705774 12.447213 -31.643143 15.845392 23.391478 -2.2575946 16.489481 19.770054 -13.199727 -8.038511 7.6208143 15.28312 -5.613799 6.975576 4.038526 23.664944 4.7087965 -10.456421 1.0754957 2.526483 8.178993 18.93384 -28.811184 -7.903571 19.45328 -16.074453 0.48905003 2.3387573 -1.1873274 -16.007729 4.7828913 -7.2236733 5.360914 6.917685 18.461111 28.45468 -4.6344037 -20.644257 6.835472 -7.312037 -12.155706 15.342664 1.9780877 9.058787 18.203373 -9.097729 13.261731 6.14611 14.79919 -2.3267467 4.6935377 -3.3672113 0.86793566 24.27025 8.339352 -18.770578 -17.119795 1.538752 3.6903286 -8.705902 2.0486794 12.969052 6.522076 -5.1756105 0.42025185 9.112462 14.471292 3.3401532 23.17779 -1.422727 -1.8449439 2.167409 5.1442003 7.850303 11.060197 9.87838 4.907451 -7.5890527 0.8072203 5.9482026 4.312739 5.3952913 -11.8443165 1.6001072 -3.520205 2.393663 -0.092475116 -8.644233 1.5251977 11.545132 -17.59294 2.8611898 -3.5603595 -5.776002 -8.111009 15.946585 -6.8355923 -6.6398387 15.211299 -11.30275 9.472598 -32.612156 7.1260133 -12.114944 0.06401753 -10.999934 11.344792 6.4279194 4.0599356 -6.540215 -11.123369 4.1666284 1.9360944 21.629625 -2.4457562 -12.415176 -4.7984343 -3.473633 -3.875191 5.4015656 -4.9828367 3.0363722 7.416783 0.54667234 -1.9949096 -7.4329004 19.117228 13.838738 0.025061429 -2.9473393 1.903915 6.524758 -8.241121 14.870364 -10.620035 -13.8177595 -8.481145 5.6625233 -10.5746 -3.348995 -7.8413205 8.82667 1.0032865 5.2404284 -8.91083 14.903511 -6.327569 -9.805976 -5.939777 1.4488459 4.80907 0.3714083 24.30879 -5.3872056 -4.325302 14.601259 -8.111356 -11.24346 5.0403576 -6.2315617 -0.7512218 15.354365 11.753973 3.1750054 -7.543253 12.692612 12.268944 12.669544 4.112092 11.488457 -1.8463504 8.594692 -8.9531975 7.9626455 0.1545365 4.575311 7.280376	1-alpha-linolenoyl-2-oleoylglycerol is a 1,2-diglyceride with linolenoyl and oleoyl as the two acyl groups. It derives from an oleic acid and an alpha-linolenic acid.
10053294	4.012222 11.821576 -3.5308502 -5.5919642 -1.7194761 -12.393485 -14.050735 4.5861635 -6.2693863 9.326232 14.6778 -9.832839 3.5628748 12.974852 9.449952 -3.3584514 10.501461 1.6779772 -17.551765 9.168478 -6.7668705 -10.361061 -4.842054 -9.393286 -3.7139006 -0.25751352 3.168233 17.761465 -2.5294504 -8.088568 -0.4129867 -4.354358 4.248022 6.634625 7.8614097 4.173198 6.95941 4.520236 -0.5836378 -2.4106107 -6.401032 4.8320365 8.120018 -7.927443 -0.24482319 -5.4390745 9.862706 -7.1483617 -2.0544064 5.6330323 13.469569 -0.8631414 6.1687922 3.095334 -3.5737104 3.4109433 -9.283 -2.5665078 -3.757703 -1.1308315 3.2272196 -2.7388659 -3.7324219 8.728936 -1.2428061 1.5889322 1.5243427 2.9125285 0.82383984 -0.6734569 1.092663 1.5839766 -7.1332726 1.0564473 -0.60618645 -6.044689 -9.247236 17.223263 10.798742 13.381973 0.9825386 -4.841846 3.6366062 3.8206635 -0.8189039 -7.6860366 -0.5909159 -8.996102 16.561031 -6.302709 1.1849159 -8.320329 0.39891908 0.9432016 -1.5683249 2.4039247 0.2967211 -0.3900504 -12.236502 -2.245285 1.0732877 -10.914393 -11.269066 -2.8813162 8.419236 5.7777367 -1.1430056 -9.36569 2.267524 0.9491781 -5.2134423 -4.389346 -5.2421784 -4.114346 13.335328 -6.6966085 2.2027 2.7274039 5.4597664 11.793963 5.2190123 -1.8998519 -6.867048 -3.1232803 15.609799 -17.474308 10.376775 9.048154 -4.786402 5.6525187 6.91286 0.8436281 -16.092249 3.6994247 15.59802 7.0881367 -1.3656235 -7.519947 3.996167 12.28638 -1.3883369 0.71475893 -0.03874989 7.7853246 15.167292 -13.50879 -5.5396843 5.38892 -10.522583 0.014047228 10.8966255 -7.244027 -20.664011 5.169557 -2.5353005 0.031725615 6.8605123 2.5554497 3.443854 -12.9326935 -6.4474072 0.55253375 -3.3285408 -6.6513734 9.517011 -2.413175 19.738571 10.222355 -8.692969 -8.910985 -2.7715123 4.392451 10.190159 -1.2163894 1.1469532 -3.2858768 6.2023115 0.68154305 -7.55472 4.069981 7.674697 -1.02624 -15.62102 -5.3372846 6.023526 -0.42562765 -12.773276 2.8911219 -2.2967079 0.6976839 10.497158 0.77771485 1.6633549 -0.99855256 -5.070494 0.4972393 12.240814 -2.232825 1.916518 2.6508148 3.9263837 -13.01481 2.8210125 8.608867 0.76940304 -0.8413007 2.7407043 -8.019302 9.626639 4.171102 0.064519346 10.351786 3.4761338 -5.2815924 7.6136208 0.55570006 -1.9177723 -0.4064714 -2.1227365 -5.72011 6.949283 -12.056364 -10.944363 -2.0493228 -10.75611 -1.5593345 4.878417 -2.3600354 3.308562 -1.739139 6.683954 13.512546 9.056244 -3.065197 -4.1523848 -2.0034409 -3.298899 0.4506717 -3.4518619 -9.9651985 -2.7079961 -9.759324 -8.939561 0.67351186 -0.28385505 -2.6375918 1.4184386 -0.11018089 -8.830546 0.48368976 5.3923087 12.267193 3.685782 1.9517798 -4.088445 1.6828175 9.4139 -9.336533 -1.4776487 -9.382324 -4.536997 -7.0760574 -11.099341 1.9020641 -12.480074 -1.9479954 1.278342 -0.74493897 4.2012167 7.0709834 3.5959213 -5.400191 -0.32558003 12.849616 12.478244 -3.8598273 5.573041 10.799559 0.5816607 -1.7711816 -17.172705 -7.825117 -6.9367433 12.924083 7.42849 -7.8883066 0.46406803 -0.83674353 10.1973505 4.241183 0.8684061 0.07937716 13.64845 -0.5606968 2.6209583 -11.452939 7.38952 -3.7112536 1.4644547 9.820628	Obochalcolactone is a member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of phenols, a delta-lactone and a cyclic ether.
86289917	1.8496876 7.1783013 -4.2858973 -3.8178654 1.7361101 -3.527259 -7.1957088 5.8247895 -5.4435606 6.4446263 4.772664 -9.161349 0.99636304 9.008365 1.6908065 -6.143245 2.7022383 3.2686565 -10.860347 4.083344 -7.8612604 -4.8327327 -2.6224182 -9.171273 -1.8994386 6.43803 -0.71329564 8.871102 -3.526229 -7.790137 -2.2442374 -2.2787523 2.9547644 7.432349 2.886695 5.7152658 1.4801693 9.963404 -2.6882536 3.119296 -2.7603228 -3.221921 4.264189 -5.0002074 -8.422025 -0.68174237 3.1926281 -3.0199738 -1.562074 1.1475291 8.341911 1.9035997 6.568164 5.49793 0.39207605 -2.7967422 0.045135602 -6.5458136 -1.4235046 -3.4746947 3.5946403 -7.9217377 -0.97745234 6.215825 3.024043 1.2620229 -1.6529069 0.93362445 0.56962836 -0.4117424 0.05217538 1.0249046 -4.865159 1.9060161 -1.9548854 -3.060542 -0.66783744 6.0980525 6.3074174 3.9518313 0.7957809 -4.603371 2.0500128 4.8879356 0.9828317 -2.4547453 4.2081923 1.2254367 11.872855 -5.507369 -2.1026068 0.05352497 6.003551 -2.6996348 0.12219322 2.190559 1.7733133 -0.79801285 -2.0306888 4.8273044 1.7285142 -1.8860366 -5.133929 -1.4208359 -3.3464983 4.898763 2.678646 -0.3246435 2.2908397 8.128395 -5.158109 3.6299503 -7.065639 -3.8313568 2.808135 -1.3565153 1.5206054 1.345467 2.5537517 8.852304 8.959835 -0.7967666 -8.126442 0.039413735 4.7850456 -12.481619 7.462316 8.514261 1.3892641 6.456706 11.512179 -4.049747 -7.212536 0.051305234 9.219818 1.6401292 3.7965593 0.7352557 8.6128025 2.323437 -5.0604887 3.930496 2.2415874 5.6369767 10.753961 -12.862023 -6.4185095 6.6385894 -7.3711553 1.8224046 6.165275 -7.546173 -10.441257 3.228698 -6.9054947 0.20978157 6.311573 8.736716 7.724203 -3.4019482 -3.634773 1.6881412 -5.9442897 -4.8923645 6.48043 -2.2936215 9.129184 5.497222 -5.1669674 3.383234 1.797247 3.4713752 5.2888327 0.7774495 2.5985334 -4.3708 11.274786 2.0457308 -8.821515 -4.565712 6.986706 2.7653618 -6.9902434 -4.3323607 8.019888 2.7165747 -10.673107 4.8192334 3.5003886 6.561395 10.167457 7.6683693 -2.6234741 -3.656989 -2.4415386 -1.3729589 3.5463424 4.3131495 3.6240025 2.0287511 -3.6656325 -6.2916985 0.82103515 2.604216 0.23265123 -1.6074122 0.8590972 -4.147003 5.241791 1.7988521 -3.095779 7.9529023 6.56429 -3.9768374 6.0807657 -1.0555816 -7.678165 2.5620258 2.5695276 -4.791757 1.001587 -4.9449563 -7.21263 -0.89534855 -14.14358 -0.3417861 1.4414628 -1.2700863 -0.081162974 1.723557 2.889857 9.918623 0.24001788 -7.1508703 0.43072176 0.6369795 4.6130466 1.9598544 -0.78094774 -2.5071137 -0.9012543 -6.289951 -3.8726022 1.8329772 -0.96608394 -1.6986367 6.559146 0.19795075 -7.6885037 2.0118244 5.2917495 4.4399433 3.8885136 2.6124582 -1.73105 -1.2096342 7.269731 -4.7356873 -4.249168 -9.161419 -0.7848019 -4.8221955 -5.570151 0.93275 -2.489262 -1.6756428 0.69756424 -5.8683963 2.883096 0.074686036 -2.6622605 -0.29363617 2.0273194 5.5283155 6.4221206 1.2814736 -0.7945158 2.1729438 2.6316946 -5.2013693 -7.865931 -3.264544 -4.4609146 3.4186363 7.968537 -0.09915984 -0.4140886 1.0443493 4.512877 4.480326 4.670781 2.7606552 7.9550276 -1.0082071 3.2719038 -7.355015 6.5290036 2.784875 3.7171462 6.749607	BODIPY-3823 is a BODIPY compound that is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene substituted at position 5 by a methyl group and at position 3 by a 11-carboxyundecyl group. It has a role as a fluorochrome. It is a BODIPY compound and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
122391289	4.522315 6.7929974 2.000714 -6.0101595 -2.2128546 -7.170619 -4.2873697 2.6066384 -7.8052077 6.5796356 9.96941 -6.351972 3.674639 2.6550903 1.5388995 -4.9513974 3.0975578 4.9709587 -11.045265 3.3982427 -4.5087295 -3.7394888 -1.6321521 -9.241099 -5.238844 6.5875745 4.040773 11.904787 -5.047431 -6.0003757 -2.0188901 -5.639839 -2.8940551 5.3189654 10.916381 6.2434645 -1.2337909 8.020109 -0.52142775 6.28482 0.033808306 -6.98216 -0.126559 -0.6773424 -7.654623 2.1969218 -1.1377246 1.0649192 -2.6410005 2.508944 7.208742 4.358442 5.402913 5.333 2.6308517 -4.167407 -1.2946578 0.3113951 0.8853666 -4.074823 0.37476656 -7.559201 -1.7281786 8.8196335 3.4038801 -0.8128884 2.0967638 0.2220757 5.2647667 -8.089881 4.772499 -0.21665981 -5.4805346 1.753931 -1.7847197 1.381022 -5.0296326 6.399534 1.8212152 2.9040434 -3.8791041 -1.1509876 0.863877 8.158923 1.9942926 -0.8876972 -1.9296472 0.6661246 8.264075 -5.0646563 2.8877652 4.000449 6.3169513 -1.7003348 -2.1870928 0.84968174 -0.14348158 0.5402828 1.1606112 3.1639426 4.511919 0.7377789 -5.357688 -1.8719796 -6.5687237 5.2548304 -1.3917809 0.09920715 4.2884207 7.156455 -5.7061844 0.8686231 -10.243514 -3.8810077 -0.2296599 1.5465258 -4.8829017 4.3337917 5.132327 8.411448 12.262061 -0.013970621 0.55725014 1.0832989 6.7646937 -16.174696 8.045953 10.771194 -3.1687102 7.2220483 8.971497 -6.246658 -3.8244157 2.0353844 6.5241103 -4.522881 3.026992 1.2038922 11.660157 2.2663002 -3.7068233 0.7905216 3.408222 5.7639813 8.727399 -12.81841 -3.5397415 7.5889807 -5.890275 -1.1437428 -0.6205545 -1.4182564 -8.698568 2.0006297 -1.3195237 1.1857191 0.73841155 8.733755 12.494255 -1.3164847 -10.07184 6.27269 -1.1737423 -5.882391 7.211187 -0.12632851 2.9983828 9.082342 -3.5064 5.185122 0.3963382 8.546559 -1.7766056 2.9419649 -2.0354874 1.6569924 12.1992035 3.9975712 -5.8249307 -6.600255 2.9096723 2.4031522 -6.4592633 -0.55232215 5.613231 2.983733 -5.3953743 -0.7416244 3.973385 7.103242 3.7133942 11.290579 0.8544325 -2.851402 1.2411531 5.5132027 5.864865 3.7236083 5.652287 1.1217091 -1.459244 1.3566828 2.7616284 1.0104914 3.573671 -4.9711323 1.0966737 -4.2083273 3.4016433 -2.070968 -2.615474 1.6856148 5.394173 -8.169694 3.373229 -3.109909 -1.7300597 -5.5284452 5.841093 -2.6856918 -1.9488844 6.9455533 -4.2614603 4.21968 -14.017706 2.45346 -6.164165 0.38368624 -4.792713 5.6309605 3.71304 2.0677345 -1.0742189 -4.7287135 3.4587657 -1.3621703 8.325145 -3.9565468 -6.084893 -5.933743 -1.9288275 -2.015525 1.2726667 -4.2734537 0.94470954 4.604778 -1.6581035 -0.70426065 -3.8229694 7.7780294 7.585268 2.055906 -1.1673452 2.2448413 2.7655067 -4.018696 8.345761 -1.9417428 -7.70625 -4.6203837 4.319325 -5.897382 -2.2615519 -3.437089 2.786683 2.637037 6.4435353 -3.172649 7.6059628 -3.0848825 -5.5919037 -1.8968462 1.9886374 3.121061 -0.047244146 10.376718 0.036469832 1.1772112 5.142034 -4.9325466 -6.7113867 4.6059732 -4.067473 0.40709168 7.692125 5.3259664 0.6077449 -2.1064076 7.242673 5.5413117 6.6748767 2.7903333 4.2728066 -1.4508637 1.7675414 -1.9654729 1.5093378 2.1080773 4.250763 2.4965234	(9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
97032	-3.0373461 3.0264006 -4.2778006 -2.9332392 2.6562958 -4.852015 -8.007761 0.22236864 0.052203566 -3.3980632 7.2296724 -6.3782034 -1.7818506 6.514919 4.188571 2.7985556 3.9648776 -0.9973953 -12.564657 5.102467 -5.604447 -5.730161 3.4404817 -4.422774 2.2808993 0.53252256 -1.937496 6.8767824 0.24901128 -2.4438102 -2.871284 -3.332796 8.353233 6.70134 -1.283114 7.069497 1.2544774 0.91504365 2.0107648 -2.1441777 -3.48213 -2.3099058 0.25826657 -8.386393 1.008132 -2.3674812 8.327865 -8.096947 0.8460969 5.5574512 4.086206 0.9792188 7.8437805 3.7645903 1.5203505 6.3489094 -7.650097 -2.580701 -5.9754105 -2.0131197 -0.7918852 0.09459764 0.44087613 3.7694325 -0.9039241 0.9691065 2.3384602 5.697104 -2.9890938 5.5620694 4.035867 3.9956954 0.7567732 -2.2494752 -2.9113855 -2.3931262 -1.2978823 7.4209533 10.533286 7.3375416 3.0477712 -4.058083 -0.8083147 -2.148792 -0.2370375 -0.8876272 -1.8435346 0.22713064 9.671469 -1.0917921 -1.0669212 -6.810834 -0.14294189 1.9657036 1.2354988 3.8322399 -2.6196165 3.4131432 -7.119525 1.6456692 3.4330313 -4.8334694 -8.121892 -2.6555605 4.0751357 0.42678988 -1.334781 -1.0422987 1.3689759 -0.44046038 -3.2621915 -4.835104 -1.7151638 -3.0996957 4.0514183 -3.6909595 1.6143198 0.76792264 -1.338913 5.0306706 4.1374407 -5.596149 -5.093172 -2.0427032 5.252345 -2.2542794 3.691795 2.1794422 -2.5877168 -0.08016075 1.4452597 -1.4964098 -8.268605 4.380843 8.384018 5.2965136 -1.222099 -3.4940605 3.7226882 4.5043855 -0.21530524 -1.5501168 -1.3051817 0.43361884 6.0044117 -9.566779 -3.5939786 2.393048 -7.3494244 -0.49406672 7.399934 -2.951694 -10.215714 1.2004868 -0.031343877 1.6738112 7.686514 -0.7316694 -4.8723474 -6.3262672 0.401542 -0.6892903 -4.321936 -2.4213786 4.8433104 -5.6512423 12.086508 3.8642726 -3.1753223 -3.3096948 -3.424916 0.6512243 8.222904 -4.5390143 3.1187801 -3.7298536 2.501505 -4.1835394 -3.274969 2.0736122 3.281023 1.0202025 -6.033411 -4.4694457 6.1627607 0.09168972 -7.2558775 4.5573964 -1.448883 0.26687688 8.015434 0.47568345 -0.2278173 -0.63892066 -6.849332 -2.7051978 3.1522632 -4.893991 -2.8370895 -3.2691455 4.884792 -8.968726 4.4655013 0.588983 -0.2496356 0.47057533 -3.669815 -1.3620934 4.4084744 -0.88239145 -6.164857 8.772066 3.2017741 0.6708598 4.7953625 -0.55681324 -2.5139198 0.7435559 -3.9820564 -1.4803177 5.0888734 -9.50341 -5.013093 -1.9297256 -2.4579036 -0.80800945 6.004499 -9.950907 3.3363895 -5.4727664 6.062448 8.160331 3.7798455 0.06844598 -3.711797 1.2155952 0.20655875 0.7209958 -1.9069476 3.6373868 -0.7219629 -8.349204 -2.3635643 4.498626 -2.050602 -1.497458 6.244846 0.8195605 -4.496183 -0.37802786 0.07413599 4.903819 3.9682965 -2.1879063 -5.053096 -3.4715347 4.742274 -1.3728437 2.8139265 -5.8252325 0.48401093 -1.5368924 -3.8249106 5.9069 -8.128715 -1.5414816 -1.6366526 0.6834419 1.120507 4.535015 4.2722826 -4.783314 0.74438274 9.991374 10.598255 -5.956735 3.11757 6.719266 -2.2583249 -0.45570782 -10.013231 -6.084298 -4.2140965 5.946763 3.143264 -0.53643596 3.9657795 -1.5982542 3.6851287 -1.8750299 0.53205097 4.098498 2.6671002 -5.3762693 5.8519607 -0.6851636 2.86326 3.8061202 -0.58706784 1.7108979	3,3',5,5'-tetrachlorobiphenyl-4,4'-diol is a member of the class of hydroxybiphenyls formed formally by chlorination of biphenyl-4,4'-diol at C-3, -3', -5 and -5'. It is a dichlorobenzene and a member of hydroxybiphenyls. It derives from a biphenyl-4,4'-diol and a 3,3',5,5'-tetrachlorobiphenyl.
136181838	1.0550377 17.041718 -2.0481007 5.6166983 4.01824 -21.31936 -1.7742273 9.278426 10.211474 6.3349686 7.041324 -13.906751 -4.126713 15.586196 0.800241 -6.371452 1.2533358 1.0586796 -26.7746 11.988918 -13.373211 -11.216093 -15.331509 -5.601123 -12.654541 4.4525375 -4.1561127 6.0464354 -1.938024 -10.658137 -0.68861806 -1.8813965 6.1949887 13.445554 17.996582 3.196656 0.10934161 6.8533983 0.123389736 -5.705859 -3.7229226 5.5997086 -8.12927 -6.3729315 -11.112464 -0.053576127 3.9167433 4.8247275 -0.9554125 5.007232 14.146334 -5.9017024 7.2558517 8.896007 11.561057 -6.759563 -2.3784866 -5.3919544 -11.095166 -5.1972027 4.92635 -1.9423318 5.0092363 6.8992934 -6.393444 -0.015481651 4.3598247 10.001168 1.5793235 -3.9297702 3.3971078 5.9750066 -18.494661 -0.8140683 -0.04695733 -2.1653466 -16.42164 12.839363 7.735969 7.287091 -1.4068015 -13.89082 -0.26826847 6.736549 -2.3492913 0.66166157 15.24617 8.200115 8.111662 -7.6760874 -3.8392973 -3.321034 4.132323 1.152205 -10.418619 4.4553103 12.444562 -4.1177464 3.257918 -1.608217 5.5191483 1.7165321 -16.89055 -0.13902536 9.048983 -2.790606 10.862185 -0.6801738 2.7775533 14.063878 -9.561342 -4.467154 -7.508346 -4.7999587 20.243616 -1.3049754 1.511225 -5.1642866 13.928996 9.838893 16.140936 -4.7862115 -25.95204 -3.6862392 13.066258 -16.72012 25.554808 9.158598 -1.2301719 19.322765 8.062222 0.058785424 -17.557451 13.065769 29.057173 1.4134291 13.21817 0.68857294 16.746357 16.463785 0.70984954 -6.7994328 4.3926945 11.284164 24.439102 -2.8234787 -4.6470046 22.998274 -15.856068 2.5346048 13.341496 3.318066 -31.045088 -2.405423 -3.077235 3.0710745 23.550531 12.304609 13.679895 -12.353729 -7.0388427 -0.62860453 -23.232845 -4.2923 9.316095 -11.702803 27.475292 10.463029 -10.8725605 -4.4779725 5.040707 3.3248987 12.655924 -10.40593 1.7583768 -4.165286 17.513535 6.959243 9.62113 7.862254 -5.8960958 -0.14921975 -4.2349043 -8.450561 11.105963 -10.324897 -0.19532892 -2.3393323 8.0028305 -8.495818 16.354301 8.805168 0.6837675 0.073048465 -9.647016 8.962739 4.4526143 -5.096268 -5.414415 -1.3262833 -3.8498478 -12.753561 10.526449 16.114552 8.973295 5.911844 2.1307232 -10.380784 8.590366 8.102629 3.5616155 7.877038 0.8875769 7.872236 3.283707 9.416361 3.6744053 7.4650226 4.4108386 -5.3809056 -1.920265 -23.592756 -5.657839 2.4673035 -15.355162 -14.047943 -5.665044 -10.67002 3.7548244 -6.0373144 -1.1703172 10.218283 1.0589964 -0.037381724 -1.0433033 -0.94474506 15.549303 -3.3915334 -0.4467538 -4.9005933 6.5349617 -11.11837 -6.2319784 -4.311924 6.256952 -4.575196 5.133733 -6.268968 0.9941664 -0.1759403 11.996949 7.57241 2.353439 8.442303 3.199686 13.960313 0.85826206 -20.253452 -6.4581127 -2.610974 -4.125481 -6.048877 -7.004857 1.9830172 -0.46778268 -3.8857536 4.883967 4.186043 6.213566 1.8948133 1.1140975 8.029941 8.305865 -4.0482817 16.818312 7.4593725 9.371339 -8.130345 2.2034874 1.4462653 3.8682637 -11.971595 -8.493261 1.9183412 12.142811 -12.851378 -4.1310987 -5.922974 7.3510246 -3.9071405 3.946512 -6.892119 18.013382 -8.062122 3.7066188 -11.722896 -5.2267137 1.5937325 2.3865206 6.728605	Molybdopterin cytosine dinucleotide(3-) is molybdopterin cytosine dinucleotide protonated to pH 7.3 It is a conjugate base of a molybdopterin cytosine dinucleotide.
553	-0.3693176 3.3196871 -0.598663 -2.258448 -1.809915 -5.257657 0.18042392 2.448585 -1.6894379 1.891363 0.12844643 -4.401815 -0.38878387 -1.7834105 -0.7463398 -2.039316 1.0070549 -0.025106996 -5.041048 2.7063715 -2.6917405 -4.778359 -0.7649047 -5.2549496 -1.6712459 1.1231513 2.3643851 3.3210037 -2.355835 -4.3378305 -1.5704786 -2.223098 0.23700708 4.2906876 1.7761827 3.8426754 -0.56634927 4.2995305 0.13706501 5.419862 -2.7991326 1.2658843 0.042993557 -0.35447723 -5.121266 1.2118647 -0.40471154 1.5803514 -1.6728278 3.3397558 3.1847441 1.9099338 1.3398795 2.738785 2.4928546 0.19723189 1.1390064 0.3700093 0.5867359 -1.6788096 0.88867575 -4.431509 2.5949037 3.404776 -2.4903998 1.3563093 2.660954 0.24839582 1.4237103 0.8274418 2.54971 3.5874114 -3.7546883 1.0299568 -1.7784806 -1.5864244 -2.7604518 0.6912479 1.1495223 2.5630858 -3.5265226 -3.5716012 -0.367889 2.455756 2.4459715 -3.3383584 -0.23584355 2.6981308 2.8336034 -0.15572295 -0.4594199 1.0056584 0.70876515 2.6938884 -0.2912044 1.0188506 0.7128593 -2.1535628 -1.9129615 -0.8583745 2.0854023 -0.17479838 -3.59935 -3.6974885 -1.3640033 -0.37461156 -3.3681386 0.94670445 -0.30493665 3.0945864 -1.1720212 -0.9916657 -4.1440067 -0.43170884 0.47596076 -0.94873774 1.0904049 3.5273092 1.0051934 3.1116018 1.0907921 0.70950466 -2.6315405 -1.6084911 -0.36906272 -1.9279698 4.4030056 5.107614 -2.4479194 1.1218094 3.7937863 0.36805025 -4.08426 1.9577131 3.7053163 -0.8844217 -0.731869 0.63177145 8.526975 0.24287723 -1.9612966 -0.6042144 -1.0051967 4.0446787 5.471374 -6.7909894 -1.6420411 2.6355476 -1.4744445 1.7921975 0.7098285 -1.056543 -4.863977 0.78160274 0.61760616 1.3453056 5.882606 3.5286906 5.077916 -0.86031246 -6.455259 1.2582053 -0.6074027 -2.9446347 0.8032888 -3.2251189 6.631365 2.4317815 -3.2910922 1.3794081 0.21626514 3.0692835 2.5238676 0.50966805 -0.54074717 0.059481826 6.2920494 4.5884604 -3.176802 -5.117379 2.5660596 -2.1818998 -4.993188 1.454709 2.876014 1.6994004 -3.822955 0.94279134 1.996301 2.351209 4.09345 4.7539444 1.4095864 -1.0606382 -1.4411072 1.3639686 3.5538554 2.0619607 1.1132038 -1.1452024 -4.2614956 -0.44427672 1.0688487 3.4313464 -0.35603043 -2.0798132 2.0508208 0.43733966 3.055401 2.8355875 1.7525902 1.2958865 0.98969895 -1.7887672 3.114458 -0.84671533 -4.1346607 -2.263943 4.3985014 -1.1744324 -0.795895 3.8405128 -2.6690416 3.6036153 -6.6988587 0.7311892 -1.6424098 4.2410083 -2.64145 2.207588 1.1971219 2.104552 -3.0796971 -2.424729 1.5604985 0.24381052 3.4405017 -0.6554035 -3.2525675 -1.6717186 0.4062003 0.7116285 -0.44788292 -0.4888882 2.5506318 -3.0796602 -1.1046015 -0.31867003 -3.069975 0.1285247 4.9357033 1.4331598 -1.8553448 2.0354168 -1.2725569 -0.68470997 4.298583 -1.9699357 -0.4634307 -0.9464376 0.7623273 -5.04477 0.12332699 -1.5084081 -0.109185345 1.3866895 2.198621 -1.2233479 2.4426887 -3.0787222 -1.2885835 1.0915389 1.7924734 2.740761 3.17947 1.772436 -2.3257682 -2.176389 -1.3558191 -1.0791118 -3.388944 1.4272721 2.0959058 -1.0720716 2.3295722 -0.9529608 0.5286228 0.37007356 2.2825267 -0.2827853 4.9347453 -1.2172617 3.039139 -2.4430707 -0.7665719 -4.8530145 1.0071025 -0.2902704 4.1521153 3.0378313	4-hydroxy-2-oxoheptanedioic acid is an oxo dicarboxylic acid consisting of pimelic acid substituted at positions 2 and 4 by oxo and hydroxy groups respectively. It derives from a pimelic acid. It is a conjugate acid of a 4-hydroxy-2-oxoheptanedioate. It is a tautomer of a 2,4-dihydroxyhept-2-enedioic acid.
91828205	2.2559595 9.769385 -4.3260703 -4.0731173 2.1811662 -5.635701 -13.073549 4.9329224 -3.8688416 4.7389936 7.88064 -11.05188 -1.2738458 13.291761 1.1698781 -1.7171748 4.352054 0.7892928 -10.765037 6.0440655 -8.199958 0.3970874 -6.242265 -5.7358055 -3.7428963 0.2738032 -2.0778635 8.539929 -0.6048822 -4.065215 2.3846805 2.936541 3.243021 4.7509847 5.2377777 1.2292254 4.699679 1.6003175 1.5103872 -3.0886946 -4.5644464 2.653114 3.6663527 -1.9613942 -4.051205 -2.3937554 8.47268 -6.031801 -1.498554 1.4338288 7.59495 0.5875616 3.5851831 3.7421932 -2.2439823 1.273576 -0.44077682 -4.5697126 -7.3268943 -1.7405922 2.2323365 -2.906407 -0.6124566 2.3196876 -2.8590422 0.7200129 -1.1855028 2.699456 -1.5722921 3.9075935 -1.1188343 1.5800118 -2.8354104 -2.0204744 -2.4269276 -0.3078447 -2.9090135 9.98271 8.954765 7.752823 0.23356104 -5.2029796 2.1450524 3.9880567 -0.5386395 -3.1083813 3.0066419 -1.5286188 11.724284 -6.8263326 -4.9652944 -11.187398 -0.27971148 -0.13713042 -1.521151 4.4986415 -2.2408397 -1.9055492 -6.6594996 2.1318958 -2.3384233 -7.4855313 -8.226524 -1.8592381 5.6992555 1.4675229 -0.44803643 -2.113482 -2.1438305 5.596636 -5.21689 -2.32023 -1.6852936 -4.0000935 11.02788 -6.961614 3.5505567 2.2189896 5.915793 8.265139 4.3564315 -3.563028 -10.22239 -0.8428139 9.464857 -5.5385566 12.438141 5.6561327 -0.28186435 4.0886707 6.288512 2.0648508 -11.9682255 4.6474576 12.783428 3.3499768 1.2807703 -3.5959718 3.90116 7.339961 0.406303 -1.2219365 1.633595 7.5123434 7.3239756 -6.083343 -5.236294 7.9989424 -7.9553204 2.6212845 8.219772 -3.398021 -12.478208 1.3732367 -2.5548842 -2.3062305 6.2715025 2.928414 2.319633 -8.843161 -0.47437567 -3.0681183 -10.423069 -3.5159822 1.0401825 -8.430038 14.92897 3.1721768 0.7209049 -3.164986 -3.8931866 -6.85037 11.025804 -3.5513234 5.004079 -3.7416797 -0.45401192 -1.6772528 -2.0774865 2.7201385 7.822387 -0.39794675 -2.3711884 -3.6604977 9.1697645 -1.8340478 -4.46014 1.3003421 -1.8581736 -0.17754725 14.369627 -1.6180393 -0.14851463 -4.890972 -5.9563 -0.9490459 -0.80077237 -4.469676 -0.64249265 0.18664168 7.2731323 -8.031703 1.8983521 4.3982244 2.2698267 7.030774 0.5097425 -3.6414144 9.048413 5.795426 -0.24548781 7.891084 3.559399 8.733784 7.18344 6.2087107 0.21242857 0.8859406 -6.1313925 -1.9169202 5.2597303 -18.311716 -8.196387 -5.988475 -6.2907586 -1.2940346 5.1997185 -7.9067984 3.109693 -2.651378 -3.8702574 7.698324 3.7970495 -2.47497 -1.0477477 3.8483987 0.5970636 2.7060225 4.555719 -1.2950346 -0.55875033 -10.4126835 -8.413085 2.8043394 -1.8963058 -1.9606203 7.379802 2.2810242 -5.8169394 -0.807304 5.5174894 6.1916723 8.90296 -0.314062 -5.0263686 4.1804447 4.4706507 -8.811194 0.32613084 -8.99656 -4.5180573 0.21648906 -7.019254 7.2843804 -8.896065 -2.398503 -3.1441126 0.4619704 2.3573012 7.2330337 2.8539336 1.5469551 2.4107594 7.2265935 15.004343 -7.353637 3.6939902 -0.20508005 -3.337471 -2.4650807 -5.319025 -9.017138 -3.0388026 5.726698 1.618412 -5.925528 0.5561619 -5.0764337 2.403169 -3.0549462 2.1918101 1.2803245 7.2394514 -4.364967 1.9288955 -6.9903755 0.52322245 2.5419104 -2.3504205 4.013628	PF-670462 free base(2+) is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of a PF-670462 free base.
54478142	3.792868 12.657399 2.5291955 -5.738824 7.0471144 -16.119581 -6.2857156 10.971374 3.6046176 7.344477 8.395502 -15.768926 -2.8738594 7.3309126 3.4486492 -4.488986 1.1577044 2.3724778 -23.93858 5.274841 -11.330719 -8.692624 -10.931261 -13.229182 -9.420738 6.9496665 -2.946961 12.004537 -3.9299407 -10.48769 3.5856383 -0.56136906 2.2743561 7.653201 16.018314 3.6702514 -3.2551918 18.063253 1.1902142 0.42617998 -8.370455 -5.1057315 -3.0615406 -3.8837857 -13.323555 -0.95167464 0.79413795 3.1055534 1.2799237 10.505841 12.588143 -0.28552255 8.933139 8.171145 10.386773 -8.818965 -0.28771278 -3.3701866 -4.251502 -7.6857905 -1.0359521 -12.127669 4.471489 13.1077585 0.901791 -0.26302028 -0.29178548 -0.09634316 3.0695267 0.41626588 -0.5424941 -1.5313909 -10.642931 7.2038746 -2.0266075 2.4610329 -8.216132 12.226703 2.6437669 3.6756418 -6.9662495 -5.252485 1.7233539 9.179204 0.24115911 0.5928172 10.929089 3.737858 14.648116 -11.285707 -0.22824098 2.0753427 7.052115 -3.1855688 -2.0822937 -2.4132433 6.6933985 -1.3757612 5.452409 5.146362 7.019883 5.62649 -11.346652 0.9471426 -2.8424957 3.6433978 6.839885 1.0204122 5.314682 14.712265 -9.68743 5.7536445 -7.713824 -4.333835 12.122005 -3.856088 -1.2854668 3.8907595 14.667339 12.7767515 17.622334 2.02561 -20.536606 -0.37167355 9.791631 -19.871027 20.5296 12.418389 -1.7016044 12.442352 11.120537 -3.5279648 -11.449179 13.166626 20.850958 0.5893223 8.68392 0.73578995 19.787146 9.185546 -4.416005 -0.9322212 3.5519512 9.287262 20.693615 -15.945796 -7.9779778 21.84144 -18.265142 2.7945328 12.442275 0.29508585 -17.43662 2.4798415 -8.0544 6.2772436 15.280197 16.392683 20.4276 -5.367282 -11.092962 0.13422492 -16.563314 -8.231519 9.120168 -5.7576437 22.703045 11.655252 -6.7081923 3.7952647 7.037592 6.9927564 7.8864703 -5.188077 0.043370828 -2.388146 15.578232 3.5557842 -5.519202 -7.1926527 -2.228517 1.193096 -3.863617 -3.8638394 13.471351 1.4497564 -0.9083354 -3.2616968 3.5069144 2.2224038 11.513413 10.061429 -3.0246894 -0.6373443 -3.69552 4.0828786 -2.7517664 0.45766985 2.5199907 0.07575336 -4.793321 -5.1532426 8.064659 10.428283 4.792018 -3.598952 1.0479059 -5.397637 4.7696867 6.9575295 -1.5369382 1.7679254 3.1036408 -0.87209594 -1.5105 7.4786935 -3.1609416 5.125293 8.681864 -6.03093 -4.0550933 -9.216225 -7.497505 5.3222294 -18.562044 -5.642474 -6.259913 -4.632697 -0.395419 1.6447066 -1.4784884 6.847383 -4.2567606 -2.9930518 -1.7955275 1.9287775 16.368666 0.1218358 -4.920941 -1.5108532 0.2050397 -8.025052 -0.9032095 -2.6476095 7.8621182 2.789486 3.5595717 -7.013861 -3.741986 2.331089 8.144313 3.2742019 3.0102792 1.5922117 2.1482756 5.1625414 1.8873594 -18.462303 -9.789951 -5.7563357 -3.5333884 -6.353238 -0.78679585 -0.8523914 5.9576344 -3.2602432 1.9637175 -3.3515606 5.602151 -1.137104 -3.1691105 0.7519058 5.8397355 -1.292855 12.629931 11.109699 -0.8380139 -9.748135 5.757627 -0.3249647 -0.28167635 -6.9066253 -4.0691423 -2.6197171 9.6610775 -5.441327 0.62179905 -5.918729 7.504361 0.28550836 9.1030855 0.39566344 11.149917 -3.474448 5.067115 -11.376498 1.6405345 1.4708896 2.996305 6.376525	Adenosine 5'-hexadecylphosphate is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.
70678837	0.021217912 8.06348 -0.55071163 1.384398 -0.16694915 -14.052149 -1.6443144 -0.9790831 5.714754 4.0354185 -0.5405718 -4.3449235 -7.918547 6.634704 2.1902075 0.57607293 5.4642625 -4.96087 -18.77625 8.807501 -4.0601025 -11.091658 -7.7423463 -2.3821914 -8.642686 4.2113743 1.1360646 5.402613 1.7962334 -3.4522321 1.5762739 -0.5007488 2.7115085 8.335538 15.518932 -0.9862258 -4.403239 5.915999 0.3414802 -0.5403048 -8.715806 1.8181137 -0.053847015 2.0186715 -3.2565477 0.30156267 -1.2577 3.738241 -1.9322845 14.01288 5.0022755 -3.109263 6.710654 -0.9012486 9.635262 1.5507404 -4.5631375 6.7384524 -3.357449 -2.456346 2.7194126 -4.7883472 0.87789917 6.685231 -5.6718855 -0.15813003 2.6249619 5.268711 -1.5559239 -6.364848 1.3783902 5.353413 -7.847557 1.8634814 0.86924 -4.6092553 -11.339674 9.722061 1.1244122 3.4679105 -7.813604 -6.260833 -2.502785 4.6371455 3.2626598 -3.3840566 5.1168337 -0.7778369 6.808085 -3.8173926 -0.06260368 -1.1053237 -1.659394 2.090993 -2.7200615 -2.7547932 4.4652724 0.42412674 -0.08691064 -3.486367 8.464511 -1.4452317 -9.754608 -0.251002 9.242616 2.5969262 -0.6182238 0.82671964 0.4998702 2.583723 -6.035339 3.2566178 2.8219702 -1.0516642 11.777261 -8.058975 -1.4125692 5.0706606 7.7136283 5.9113092 5.583258 1.1520717 -9.539251 -1.8902661 3.6380627 -13.599868 13.07084 5.231349 -11.288516 4.626915 1.3137293 2.5434446 -8.225325 10.490793 16.175636 1.6963971 4.8989778 -3.2434843 8.341696 9.15678 -2.8645713 -0.29303172 3.0046618 2.5577326 13.851161 -2.0724676 -7.185088 12.6708 -9.134992 1.3898389 7.0739245 3.353038 -4.9246297 1.2942808 -0.3155976 4.2367883 14.208479 5.704703 11.121449 -4.1436734 -12.500728 1.3979433 -5.014093 0.505798 2.5962138 -2.3055425 19.444342 5.400216 -6.824591 -2.7817042 4.260472 7.619094 5.430926 -2.3854666 -0.76157784 1.8150327 6.2236423 6.8978176 -1.3454081 -0.37810174 -8.755631 1.1602502 -7.6329274 -1.6646407 1.8831449 -3.0241923 3.5820558 -8.997374 3.6125913 -1.3928727 4.4939933 3.8594162 2.4235759 3.4522889 -0.33035788 6.673623 1.5987098 0.8799739 1.8807609 1.7762338 1.3103893 -1.7591338 4.5218306 7.389122 5.669418 0.39019158 -1.564413 0.7624359 1.1887347 5.4392695 2.1363 -0.010132305 -4.952805 -2.7750173 -2.6446068 5.216473 0.84238 -0.27328795 1.6860763 -4.869993 -1.0991634 -3.2621088 0.53638756 6.8661156 -2.433384 -8.148378 -8.866593 -1.0460593 2.4698682 3.67779 0.5483023 1.2932347 2.7844625 3.7287643 -1.8064265 1.912157 7.8688536 -0.8799314 -7.3891835 -4.7974997 -4.4497914 -3.175846 -1.4323621 0.3886776 4.470393 1.0951841 -1.3008025 -4.0426054 -1.3634424 -2.30555 2.2617636 1.3355519 -4.363573 6.8490458 6.040467 6.989485 0.49590558 -12.178952 -2.66997 3.7451591 -5.741442 -2.5939546 0.41685635 -2.0804386 1.4709275 -2.6683307 7.162606 3.8680792 6.6777124 0.3449055 -1.0310392 0.45177576 -0.62520856 -1.3620853 9.334562 8.633647 -0.0039377534 -4.8621473 4.703007 3.8254018 0.8466359 -4.4950333 2.0714583 0.3989843 5.398274 -7.4684753 -5.132627 -2.6168501 6.389601 2.8736913 0.8753717 -6.55335 12.32943 -0.2850564 1.437059 -10.023248 0.17586975 -3.3949342 4.001789 1.7872981	2'-deamino-2'-hydroxy-6'-dehydroparomamine is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-dehydro-alpha-D-glucosyl residue. It is an amino cyclitol glycoside and an aldehyde. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine(2+).
14035714	6.4922624 5.1334596 -3.7045927 -4.3011827 -5.2615027 -5.9009566 -6.28374 0.16582087 -0.1494951 8.424049 6.373662 -9.876674 -0.45321426 12.585491 2.600415 0.78406084 7.812376 -3.424533 -7.621483 5.3818693 -8.77367 -7.8081746 -8.538572 -3.3041372 -8.313308 2.792143 0.82628906 17.089123 -2.1615674 -6.994775 1.0238727 1.2696749 -2.985653 7.315417 11.74146 1.6744412 -2.7732449 4.092378 -7.1026883 2.3049858 -4.765671 -0.5796039 11.925088 -2.3280673 -3.9759455 -4.6860166 3.5340717 -1.5113798 -1.757761 6.2541394 5.9722357 -3.556785 5.2841763 0.36570284 2.070536 5.226402 1.7345355 4.912323 -0.55323887 -1.6779535 4.5812182 -9.503333 -2.834207 11.999162 -2.441169 -1.5833616 2.9755 4.75148 0.8574524 -3.4875247 -3.6910598 3.4466777 -6.981467 -1.6159015 3.6569173 -5.1805835 -1.8416775 11.442711 5.7136955 5.659802 -3.30281 -0.72623587 -0.64260405 9.563709 3.7731655 -7.3211527 4.49715 -5.1592774 17.286222 -6.828549 2.9261565 -1.794977 -3.626926 0.69564533 -2.2444725 7.415757 -2.8460317 2.392698 -5.4754457 0.12909795 0.74616766 -9.639319 -8.023898 0.096421964 4.558363 4.2539444 -8.404551 -6.161574 -4.883658 8.4207 -9.4302 2.0899224 0.69804054 -1.3472571 5.6225266 -5.34523 -0.9067192 -0.6881124 6.3054194 10.271476 4.89403 4.5104747 -4.34463 -0.54746896 7.0975275 -12.091255 10.579939 6.2268877 -4.641962 7.7754326 7.805853 0.5192937 -11.156428 1.6398678 8.132221 1.6267455 3.835391 4.9439554 10.188025 6.6740527 -8.201755 0.7244566 -0.0651786 6.398436 0.67045045 -7.584774 -7.606847 4.8176246 -5.160183 -0.07192322 -4.610956 -5.1017876 -9.424944 4.54829 3.2370977 -4.543202 4.5440416 5.574747 6.148062 -3.1702375 -5.0151463 1.8332429 -7.0010705 -6.2059226 -9.854259 -1.4164916 6.57945 2.3246799 -4.123818 -3.1514492 -1.8767046 5.2789545 -0.178485 2.7164676 -3.3159034 -4.375731 -0.26342976 9.715925 -5.0570235 -0.98409307 -1.0149577 5.889981 -6.0340214 -0.19244929 6.153988 1.2245972 -3.2960386 2.3557787 2.050331 5.9469323 7.1822133 7.749412 4.8951144 -7.526483 1.4889065 1.4294081 7.518829 0.7269534 2.7136328 3.2016964 3.7842746 -0.0055395067 7.2791815 8.142077 3.5934563 4.1258984 4.0998163 -2.5651052 2.4333377 5.022266 0.6163435 -2.1219547 -5.9125686 -5.376917 1.9626689 2.2451825 1.1914904 -2.9610903 -0.594939 0.36895669 4.5063767 -6.4933662 -4.319071 0.5504783 -3.7551067 -7.679222 -2.346519 0.9770584 -0.8262391 5.832588 1.4958555 -0.19211838 4.2168517 -3.5969665 4.6272206 2.7902327 5.038894 0.15748233 0.65029144 -9.045935 -7.8026547 -1.1551268 -3.4815252 2.2617671 -5.088208 0.7008824 0.19911836 4.025435 -3.4410288 -5.187646 3.5711918 2.315785 -1.1513969 2.1261358 -1.2407467 5.9647765 6.1235704 -3.1647964 0.8761375 1.8977693 -6.1887846 1.5501385 -6.107864 2.0287805 -5.452901 -2.669722 2.873736 -2.2795436 5.2987633 -0.33411187 -0.63266075 -3.5455866 -4.084005 9.432087 7.7286615 -1.8133464 0.7760214 0.21057594 -1.5157785 -8.3532295 -12.047134 -2.6739142 -0.98012024 1.958945 3.599853 -7.7275257 -10.87964 -0.643458 9.880856 4.136313 4.0004163 0.8637294 12.244812 -0.5151201 -5.1432533 -13.790702 1.8145804 -1.9634166 0.17851648 6.016582	5alpha-cholesta-8,14-dien-3beta-ol is a 3beta-sterol that is 5alpha-cholestane-3beta-ol having double bonds at the 8,9- and 14,15- positions. It derives from a hydride of a 5alpha-cholestane.
122391223	-4.621373 6.74874 3.2742987 -4.7459 -0.6686902 -17.350107 1.0191262 -0.75682753 6.5832386 5.668533 2.1212454 -6.8437786 -8.212873 6.498934 4.0411716 -1.9074231 5.183777 -7.850806 -23.01998 12.426446 -10.162811 -17.418745 -9.313916 -7.22164 -9.953868 3.6291602 3.6739106 9.528643 -1.322356 -8.803339 3.587165 -4.4187126 -0.16150546 11.21672 16.309368 2.9407868 -5.855426 12.278394 -2.2371216 3.6368845 -8.734232 3.7787812 -2.1238475 -1.2161316 -5.4851775 -3.2955225 -0.4187608 4.79297 0.0120449215 20.458897 7.73621 -1.980839 9.431866 1.9944943 14.338781 0.5092201 -1.2075416 9.996895 -3.9843252 -3.2594666 1.8573717 -8.603347 4.7156997 8.661186 -5.0892706 -0.47004598 6.906617 3.1764483 0.9226588 -5.4038916 -0.5470249 4.959961 -14.117587 5.155901 -2.47885 -5.982604 -16.91047 10.639747 1.4166577 6.370862 -15.367657 -6.863474 -4.802151 3.8561373 7.4833484 -5.592684 6.2217393 2.6173608 13.569369 -2.523809 -3.6614027 1.2768525 1.3069779 4.872324 -2.1876738 0.24548537 5.495623 2.37752 1.3246355 -1.7160864 10.359724 -0.6076565 -13.063149 -3.6903234 7.139887 3.5883746 -4.098953 -0.81249833 -0.39479858 9.265257 -11.009886 1.4278286 -2.7495344 -0.07478249 12.8161545 -8.436392 -2.0527792 7.600723 8.694213 7.5080748 9.690814 4.73208 -10.531086 -2.8782442 8.238298 -19.811317 19.079502 9.455438 -12.953145 8.588657 5.7870736 3.0912344 -15.772476 17.928719 19.454004 2.7852283 1.7549721 -2.8286262 19.463284 11.320482 -8.846467 -1.2171179 0.41288078 5.4421797 19.86924 -12.121052 -6.411002 15.89846 -12.964557 2.3741503 6.807094 3.1286383 -10.33202 6.743268 -0.66974616 4.349411 17.978024 10.52376 20.284264 -5.425771 -20.20467 1.4485129 -8.680678 -2.6633186 7.4107447 -3.2924113 26.068727 9.430793 -13.75641 1.6601342 7.8516607 15.2926035 5.800063 0.54954046 -4.3551106 -2.6729915 15.857548 16.600885 -8.250651 -10.200506 -6.655058 0.2754569 -10.976977 1.9160491 3.4272263 -3.096034 -0.8422556 -2.9493494 6.1342297 3.5436413 7.0582604 8.383288 3.1264322 4.0632296 2.396918 4.914442 3.4540207 0.716864 2.5900214 1.6983293 -1.4531538 -2.1426141 7.375264 15.282007 5.06352 -1.7057334 -0.8850471 3.0946116 2.4540946 7.504639 2.9056997 -3.6700592 -5.0122824 -5.270763 -5.1686144 7.2711415 -5.319442 1.6038009 5.4890413 -5.343798 -1.2410114 1.7769806 -1.5611244 9.955624 -9.337414 -7.500364 -9.42326 6.2759004 1.1020943 6.4599614 0.7313441 3.6670668 -0.8459089 -1.9250944 -0.22349145 0.47689062 9.070858 -1.3828384 -13.065046 -5.8553095 -1.5385866 0.39414883 -0.014021821 -4.307698 10.192332 1.905588 1.6630173 -6.518934 -4.1639614 -2.4818058 6.745301 3.5694573 -3.7150865 8.407494 2.910902 4.9367437 3.9486575 -12.921626 -3.8113506 4.736911 -5.695637 -6.0179605 -1.7964585 -2.8846626 4.098139 -0.986009 7.1166334 5.941029 12.304705 -4.59248 1.8803898 -3.2690017 1.2385237 0.6568459 16.410036 9.619699 -3.1577508 -6.2500696 5.948596 4.961946 -5.3970284 -1.1269772 0.4900635 4.8832264 11.978347 -7.1436257 -4.618347 -2.1816533 11.76629 2.5428097 6.625531 -6.12397 17.281034 -6.378029 1.5235432 -17.137623 -3.4517393 -3.0396557 7.848624 6.195785	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-ManpOMe is an amido disaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa (PDB entry: 1F4Y). It has a role as an epitope. It is a methyl glycoside and an amino disaccharide. It derives from an alpha-D-mannose.
131708364	-10.450153 17.400372 -0.0104568 2.1397476 2.693921 -68.018654 4.0822477 4.920123 31.060263 13.996447 7.9990134 -17.733515 -26.83499 18.316051 24.755411 -16.69961 7.529539 -21.981136 -66.65795 37.71301 -30.529894 -40.320118 -24.87102 -18.037672 -20.175129 1.2689508 5.4084253 19.850689 -10.596086 -12.129592 -2.5813901 -2.5533438 6.0839925 34.8941 37.380737 10.614989 -14.861483 32.409782 2.6296222 -2.5024903 -26.01399 14.944164 2.621974 9.428685 -14.55797 -3.226702 7.00922 6.1720057 -10.922078 58.843426 20.178501 2.5375795 34.502037 15.484123 33.386444 12.891854 -22.773901 27.119555 -13.810539 -10.699934 20.226732 -20.02903 -0.7288285 14.44366 -30.40714 4.081572 15.7535515 14.370984 5.995364 -12.830541 9.811835 3.6676853 -23.122751 8.071717 -5.1169705 -27.055235 -53.234562 38.764515 12.927149 23.737541 -17.044733 -24.606382 -12.686825 15.052947 13.998777 -12.822654 3.2881398 13.193826 26.142748 -6.480623 -2.1209972 -3.6731498 -12.365757 16.741951 -5.515225 -11.635072 36.05473 -5.626389 -3.428435 -3.73382 8.554323 -1.4272768 -43.501915 4.3089595 24.83543 8.632 -13.214065 -8.313329 5.7715416 11.273263 -39.10901 16.412458 11.719815 -8.297353 33.880173 -19.387835 -5.485971 19.98431 21.839718 36.494526 31.877747 8.583589 -33.789818 -27.67657 28.37531 -46.219547 53.0203 14.787988 -31.246136 22.83243 6.064041 6.266079 -28.179155 47.93884 52.41989 10.178067 23.367132 -15.329726 39.06372 36.84018 -25.935596 -5.3610024 6.8353896 8.038918 67.37499 -20.531406 -25.665691 43.06206 -25.930258 1.2749052 29.11897 -3.2048597 -8.686059 -0.8836565 1.7317386 18.050182 49.75516 17.053831 47.791542 -7.8099656 -46.125755 2.1481252 -29.857044 10.78776 14.499587 -12.2719755 73.419174 17.29831 -39.721073 -8.915185 30.744215 29.420727 27.925282 -3.393096 -9.172847 6.618591 43.752598 42.43622 -9.399044 -6.9318395 -24.07794 21.168581 -31.463636 2.134488 7.8665366 2.359118 4.282241 -16.45912 15.595122 0.09386592 23.887648 20.268818 18.850782 24.628233 0.57306236 6.023076 20.018833 3.6263316 1.4658146 1.2652417 -9.886707 -21.805798 26.286179 44.599434 15.279788 6.7576356 -2.6364315 5.4593883 4.731213 31.117105 -4.5784497 -6.5512304 -21.4242 -8.045603 -2.1048107 20.886267 -5.77019 -10.595191 4.722964 -18.00735 -16.356268 -3.9843745 -15.937883 26.855228 -10.095853 -33.853283 -22.79219 21.277994 14.71398 17.083849 1.2593483 23.380287 7.0525055 6.6717434 -4.7280803 5.0285277 32.43595 -1.0066594 -44.732834 -18.800718 -7.631515 -6.998665 -5.282146 -0.9400505 11.810419 3.6293342 18.992296 -25.477312 -14.285845 -11.730562 8.642053 14.902654 -12.189771 15.8867235 3.4623952 18.894547 5.154645 -40.885483 -10.781348 9.784528 -13.5466175 -18.235395 11.799741 -0.173037 0.11100724 -22.043135 16.052937 19.030956 21.591446 2.9545462 4.516033 -3.2319407 3.4799995 18.695246 46.522156 27.501436 -3.766435 -20.336798 26.044302 9.347307 -10.833025 -8.881597 6.1394057 14.4305 40.23615 -34.219097 -3.6403298 -10.291008 40.876213 11.2097435 29.455446 -29.706821 51.098267 -8.873129 4.686871 -40.294956 -9.1813 -14.631723 32.96571 12.600202	HP_dp06_0005 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNAc-GlcA-GlcNS6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
70788965	-2.2718296 10.936407 -6.3169165 -4.022048 2.0508702 -7.834891 -19.992514 3.491652 -4.435125 4.722214 13.197065 -13.722301 -2.461081 22.802702 2.7626636 0.1651792 11.512308 1.7648845 -15.188521 10.360366 -13.273876 3.6684735 -2.2239199 -10.875551 -4.0219035 -2.271665 -0.627613 13.5661335 -3.4320238 -4.167181 -0.6225374 2.6158571 7.81671 9.58108 -0.35475066 3.6264439 10.236583 1.9671717 -1.0901421 -4.2818713 -5.5485187 3.2885523 1.6604435 -5.166379 -3.495316 -4.3507237 15.175259 -11.346554 2.4231086 -0.8234972 9.858582 0.13714024 6.072037 1.7225523 -5.649696 2.1230001 -3.7751486 -9.066361 -12.147485 -5.099559 2.8085988 0.38973582 -3.6538017 4.00984 -0.6302134 0.21730301 -1.272367 3.034307 1.0700247 5.872047 -1.653179 2.8757153 -1.3557945 -0.732544 -4.4802423 -3.1918788 -4.7148733 11.894109 17.260908 10.211258 6.34466 -7.493512 1.9250693 3.717488 0.38600308 -3.7944791 3.0649385 -1.2582985 18.270658 -8.524286 -9.285684 -15.088881 1.1753137 -0.87793946 -1.3646874 6.233677 0.5428511 -1.4630632 -9.261578 4.876346 -1.4478716 -9.13291 -7.209221 -1.6358145 4.7540364 4.101361 1.952296 -4.6737757 -1.9327879 10.47821 -5.9808493 -3.687344 -3.7415004 -6.14309 11.950496 -9.671872 0.18865499 3.5017047 6.300216 8.244261 6.3506966 -7.465629 -11.632721 -1.158299 11.961275 -10.680798 16.059471 10.778907 1.0266166 6.750451 7.4588614 -1.4608229 -19.252417 8.415247 16.804451 8.65745 0.6690542 -6.7846665 3.1225197 10.994702 -3.02818 -0.691502 4.8818617 10.501807 15.2147875 -11.927448 -7.397365 9.248752 -11.795498 3.432858 12.486927 -8.311746 -16.45814 3.060312 -6.9153886 -3.3978074 6.0936456 5.387333 3.0288744 -10.65028 -1.5222051 -2.275211 -14.675616 -3.5308836 4.3860917 -12.313763 19.995352 4.752173 -5.568103 -6.728954 -4.0439887 -4.7529273 17.366179 -3.915701 9.948321 -7.858642 5.363314 1.4392316 -5.725948 6.9175878 14.26798 0.6437006 -4.281411 -6.023664 12.273147 -4.5557184 -11.518446 8.661339 -1.2260704 2.8113124 20.77465 -3.6337445 0.8210993 -7.4243026 -7.498771 -2.771273 0.28218368 -6.208079 -2.1173906 2.8509865 11.319863 -9.694942 0.8260279 1.9375167 0.36579838 9.280689 -0.6461471 -5.9654937 11.808852 8.025327 -1.659256 11.785508 4.732415 11.982767 10.942705 7.0069084 -1.5504252 6.76848 -10.871994 -3.2982678 10.899821 -22.695755 -13.247864 -12.976562 -12.062593 -2.236678 11.75672 -9.9033 3.9456322 -7.5019283 1.5540068 18.02974 5.2368884 -6.4119725 -2.3534474 4.7164073 -4.930599 4.7110357 4.4523993 0.13209493 2.4503222 -14.731092 -11.315391 4.1778173 -2.5076668 -2.6866062 11.75511 6.043617 -10.620231 1.916301 7.3739433 13.852954 17.00263 -2.2876194 -13.821336 3.3004491 7.2545333 -11.114847 2.2955463 -13.472191 -4.2713947 -2.7304628 -12.762035 8.500839 -15.4224205 -3.1941762 -5.965291 0.27437732 1.911947 8.416404 7.3612404 -4.0780296 3.518441 14.417603 24.71092 -11.621503 4.9831343 5.30919 -5.957189 -4.0794234 -16.132797 -8.775348 -14.212056 11.587239 6.8227715 -6.1373487 2.0129738 -5.8788943 3.1799877 -0.95814836 3.4945095 2.1839755 15.751125 -8.722395 5.1578064 -10.52774 0.47311485 7.3202357 1.1537054 6.7116485	BGT226(1+) is an organic cation obtained by protonation of the secondary amino group of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a BGT226 free base.
443077	1.0926952 7.2558646 -0.99845135 -1.1006242 -3.450901 -14.2396 -5.449113 -2.2309153 6.3431892 4.8977966 6.2686954 -8.3318405 -4.4818377 15.126945 5.215361 0.6604748 10.217417 -3.2006702 -16.959936 11.662782 -6.779274 -9.631734 -7.549177 -5.977562 -7.452668 2.8923151 -0.71831393 14.446498 0.31599504 -4.125959 2.723231 1.2286721 4.304954 9.153703 12.197271 1.4143893 -2.1900003 6.9285626 -0.78353935 -0.50983 -9.268167 4.54113 4.91174 -3.6103 1.8937366 -5.6531615 4.4726696 -2.734397 -1.7001157 11.556251 7.4281373 -4.495598 6.43961 1.2154655 6.889748 6.526253 -3.411305 5.714121 -3.4085443 -0.16064465 1.8135724 -5.391753 -5.2130356 8.018048 -4.1405025 -2.3586504 2.9992254 5.4070845 1.1372594 -3.4002507 -0.82576543 4.254348 -4.7473273 0.40421236 3.1061428 -8.637719 -11.442953 14.575657 6.949656 8.213189 -4.6862125 -7.7063584 -2.846432 6.345832 5.0090237 -6.9368877 2.3282135 -3.2005944 14.2758255 -6.929735 1.2508165 -4.4971704 -4.0631595 3.1746752 -1.3227683 1.6434586 2.168329 1.738499 -3.4537547 -2.9373455 3.403754 -11.238476 -12.885849 -0.5612608 9.624283 4.863864 -5.83786 -8.899691 -2.7540483 7.038574 -8.381725 2.0624804 4.2440414 -1.5388612 12.7201805 -9.04398 -0.57513463 2.2430494 7.922383 8.750059 6.829658 2.7840333 -7.4797993 -4.790872 11.071718 -16.953934 14.810956 7.434707 -10.209509 8.974705 2.4790719 2.934507 -13.684928 6.6016355 18.250261 7.174779 6.222548 1.060797 11.308545 12.852971 -8.96136 -1.207784 1.1578754 5.6137877 10.499949 -7.4246283 -8.025609 7.677419 -7.663703 3.101956 4.2088275 -1.8375896 -11.341038 2.425276 1.1564282 3.02468 13.18888 3.0016425 9.993036 -7.7236013 -13.159642 1.7068628 -8.986957 -2.9166095 -1.3810539 -5.0357213 18.436157 6.0151386 -6.7830105 -3.5156994 1.7209573 5.0670033 6.2904944 -1.0901965 -1.3958845 -1.7647626 4.288431 10.450757 -4.6899495 3.9203718 -2.7067766 3.9776804 -12.069641 -2.013957 5.8734264 -3.2813218 -1.9839385 -1.8481494 1.6065753 1.8888313 8.218415 3.448244 6.779177 -0.55922645 -1.6826279 3.6295636 6.561564 -1.2217989 1.7383155 1.5024502 4.547464 -2.4749477 7.053389 10.003749 5.0706162 4.451803 -0.38033277 0.19822903 1.3701928 7.834974 -0.46683833 0.8432016 -4.9110875 -4.3515925 3.9258165 5.178781 -0.6389618 -2.066671 0.26730505 -1.5572381 5.002849 -8.731416 -5.952168 3.3053718 -2.6838882 -9.88139 -1.2017806 -0.19201408 1.6351422 0.87604535 1.1332259 4.5505915 4.985573 -1.295099 -1.4487219 3.6066635 5.017502 1.5478696 -4.937306 -6.2056613 -5.5466933 -6.648428 -6.198524 1.9838841 -1.517002 -1.6843613 3.915809 1.2792795 -3.0195377 -4.424713 3.4553316 5.101007 -1.1517748 4.2244415 0.076860815 7.777999 5.1820664 -10.235643 -0.01231087 0.3281365 -8.217465 -2.5848012 -3.6602757 2.5141623 -8.741695 -5.4883475 1.6499188 -0.1572572 6.05103 1.689783 0.033907697 -2.5648024 -1.0680869 10.304737 13.982189 1.4453251 -0.13776213 -1.9052665 0.0838635 -3.6775148 -10.448519 -8.254953 -1.8517152 3.262301 6.185499 -10.275673 -6.591226 -2.964238 13.01328 3.605034 1.863307 -4.037999 16.768099 -1.9778013 0.814824 -12.4331665 0.6464072 -6.295026 4.4764786 7.716673	2-methoxyestrone 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 2-methoxyestrone. It is a conjugate acid of a 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).
49852448	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.023446 -12.200287 8.756712 6.3232236 -2.509598 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.705181 2.9260437 2.762328 7.391389 2.3439798 -7.5101843 3.197703 -2.203375 3.496923 10.744496 20.903564 0.062006474 -6.4652815 12.074795 2.6240878 0.23919427 -13.397594 4.866287 -2.452986 1.0451945 -3.6088533 -0.33702412 -1.2307554 8.393178 -0.94498104 25.743155 8.52845 -3.8059769 12.496153 1.0733017 18.880365 0.6982917 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.74882 1.5324728 6.6422486 -7.719478 0.08006233 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257963 5.241105 0.16478485 -8.437256 -20.86592 13.381431 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656741 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257677 4.315266 -2.384295 -5.392205 10.256591 3.9656644 0.72986823 -4.860983 11.875862 -1.7351129 -16.514782 -0.48805982 12.003119 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.568654 6.762232 12.364365 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.40762 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896395 6.0373797 -4.4490833 19.030933 16.914507 -9.890274 -0.34179822 4.348267 5.0210433 25.96213 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404735 4.9971232 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383111 23.645147 -6.0285125 -22.11238 1.8272749 -10.332724 -0.6601865 6.812884 -3.0108464 33.591618 9.679066 -13.5739975 -0.47701573 10.014899 14.312222 9.460011 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323674 2.4513218 -12.180429 0.18988456 0.8134067 -5.066168 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.094939 -0.8205463 -2.7360284 1.0356519 -0.16352388 9.397954 2.6766684 -3.0443766 -9.132296 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423872 -1.3240211 -0.7370986 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280181 12.574445 -1.1062231 -16.72876 -7.683119 -4.4229636 -1.5383508 -1.486274 -2.676345 10.286441 3.217907 2.3554401 -8.365422 -3.1901045 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672327 2.1023624 -4.2602024 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913432 1.248552 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.02873 -2.4258215 4.469298 -18.41702 -2.8933997 -4.8004227 9.729096 4.5285645	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp is a branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has a role as an antigen and an epitope.
22524560	4.534731 7.9628716 -3.4104202 -2.2842343 -4.9514623 -5.414295 -8.46454 -0.20286104 3.8945622 5.2581005 5.4970827 -3.6304617 -1.4329529 12.907023 0.18722044 -0.69535094 9.958618 0.7897367 -8.015921 5.0613585 -2.4993882 -7.8333473 -11.443121 -1.2372345 -7.502987 -1.8078638 -1.0775115 11.82656 -0.17099282 -2.7821276 2.132433 -3.8312023 1.016026 5.022461 10.036166 -0.70144767 0.59837586 4.556391 -3.2914565 -3.6739278 -4.4698625 2.0307229 9.121556 -0.7232015 -0.33916762 -6.512426 3.2136874 -4.401563 -2.0047095 0.18958819 8.062133 -5.374187 5.5103416 1.3624041 0.5506707 5.1846037 -3.536058 3.047339 -1.801232 -0.32262716 5.8764772 -4.5028763 -6.107414 10.821053 0.035469875 0.1740271 3.465712 3.3330615 2.040317 -0.52355087 -2.0737288 -0.080260366 -1.2718573 -0.9674797 4.0507464 -3.3481774 -5.1803827 12.991294 6.4754395 5.011346 -3.1577723 -2.5345535 3.2152617 7.551084 0.14147191 -6.2271934 4.0061946 -4.4062295 15.5665245 -6.939378 -0.32834947 -0.6791536 -2.1848428 -0.31934887 -8.764176 2.766668 1.3990375 1.0280124 -2.5476148 -0.17329878 3.628345 -8.175982 -10.376955 -1.0512158 5.3451962 5.7360344 -2.5926847 -6.049275 -2.2576406 4.950718 -4.8176146 3.4205368 3.0147576 -1.8923658 8.568663 -3.569697 -5.284568 -1.8842102 7.891504 5.9217587 2.3831906 1.0666652 -4.2990007 -1.6387763 7.143481 -12.449904 9.9084635 3.625967 -2.5778444 7.9840684 0.8766083 0.04753475 -8.873554 2.9760902 13.775381 4.1089535 6.9001765 2.6253345 6.360307 7.267838 -0.45503455 0.44636005 0.96013325 3.9056196 2.0103245 -4.602655 -4.7278347 7.4088063 -5.6809206 -2.5413578 -0.93582726 -1.8761421 -8.726506 2.4923239 2.9253678 -1.6581824 4.7134123 4.0153904 3.4136064 -3.4601955 -6.7838173 3.3098247 -5.6751933 -3.1556602 -4.2081413 -2.5052845 12.326847 3.135398 -6.631869 -3.4631336 0.7719393 4.312613 4.94186 -0.25917876 -3.8964026 -0.704913 0.5427322 5.741724 0.6559595 6.6553545 -4.18926 4.883191 -9.2300825 -4.712006 2.043065 -1.4788467 -3.887531 2.866408 2.7682314 1.6623914 6.7462654 5.073409 2.5231657 -1.1635867 -0.3835303 0.9572215 7.4605713 -1.7474644 2.6230574 5.48557 2.6060896 -3.1160228 3.3484323 10.067515 5.5153117 2.9797592 2.3406935 -3.94722 3.7412815 5.635101 1.7932056 -1.5779101 -1.363884 -6.549413 0.2508403 2.229189 1.9106313 -4.2883797 -1.2619357 1.5086983 4.4049377 -5.824301 -2.0844314 0.10085508 -1.9672728 -7.822971 0.11777133 -3.8119407 1.5301185 0.9135437 1.7107304 -0.11333634 9.382129 -1.1853852 2.8718996 2.722967 -0.09747456 1.4988077 -2.9178283 -5.684591 -4.262651 -8.547382 -9.18828 1.1354082 -1.7477787 -2.4443495 2.8095171 3.8669703 -3.891472 -6.242427 4.6559315 5.0176578 0.88175845 1.8112975 0.64171666 3.4954696 6.1770473 -4.7936463 -0.68869054 -2.5244596 -5.5482745 -1.7004054 -3.7730095 -0.48720363 -6.402114 -4.308226 -0.09303722 -0.75445336 4.0025597 0.8219694 0.4170205 -2.3453968 0.3267128 8.251669 5.9198494 -2.1597214 0.15636633 2.3679104 -4.3783937 -4.3755217 -13.918832 -1.8847206 -5.5943513 4.6301312 2.3304129 -6.256995 -9.215972 -1.3885627 6.633404 3.2545552 2.6804895 0.3459738 11.944513 1.4208794 2.0286036 -11.222831 3.397186 -3.585374 0.28325975 7.522468	Usaramine N-oxide is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.
57339211	-0.5138686 4.6934085 -3.610759 0.63089275 -0.24144715 -2.7979338 -3.9657955 1.569318 -1.1516961 2.0818038 1.8172091 -2.2185845 1.9606463 9.368052 5.0643535 -1.323688 3.5185552 0.60172987 -6.512275 5.9624214 -4.1090083 -2.594697 -2.3459115 -3.0454001 -1.518572 1.3306829 -1.6063378 6.783341 -0.8361529 -4.0447803 -1.2838414 -1.0512683 3.0949879 2.483586 3.1236207 1.5278541 2.3551285 1.760259 -0.7803512 -0.7349346 -1.0893991 1.6290429 3.301344 -3.0978863 0.808864 -3.246589 5.9014974 -3.7739463 -0.2127751 2.1309555 4.8913765 -2.616374 3.5011287 1.2099906 0.4131121 -0.08801855 -3.103801 -4.0274987 -3.2313733 0.119696885 -0.8833662 0.046561196 -2.4214578 2.0445173 -2.0423448 1.753728 -3.2448516 2.4214392 -1.3828137 -0.61429256 -0.32417232 3.4860773 -1.725514 -2.3412828 -0.52407163 -1.5771977 -5.6133375 5.009465 4.8493667 7.150416 1.8753234 0.0036772266 2.201569 2.9039125 -1.9062853 -1.1156152 2.4381084 -4.9912815 6.0596337 -3.4859319 -1.2532933 -2.716778 -0.53319615 -0.10979323 0.20764428 1.6856494 -0.33945578 0.8608037 -5.3003488 -1.0468467 -1.5718799 -5.6926255 -4.7389417 -0.33465153 5.3036695 0.2530322 1.7241836 -5.143895 -0.8886254 2.4176462 -0.8351113 -1.9753617 -2.159785 -2.2597554 5.4039493 -3.4621434 4.2958393 0.54392135 2.8172112 5.7377334 2.2129092 -0.5899479 -3.2443693 -0.059568048 6.4097643 -7.6104646 5.4964757 3.1009974 -0.27648875 3.5093281 6.247734 -0.25090295 -6.9931703 1.436933 7.37782 3.9690356 -0.091858596 -4.056029 1.9474264 7.947732 -3.0753264 0.9881777 0.35613245 3.0977886 6.969656 -4.0844655 -2.1659713 0.85360384 -4.9793954 2.848774 5.007469 -2.965481 -10.511991 0.95046216 -1.5278224 -1.1709728 4.0346317 0.02492825 0.45957038 -6.8404694 -1.1454163 2.0754259 -2.8803816 -2.2124898 2.560297 -3.9982164 6.0190763 2.871174 -2.4627175 -1.5853109 -1.81338 -0.2849181 3.4104545 -0.33257145 2.1169996 -2.1659167 0.41213775 1.7264545 -1.7961599 0.7411438 6.1265206 0.6120304 -3.5644512 -2.8679981 3.2913322 -3.1322396 -7.3133926 3.2237773 -1.3823494 0.8537237 6.741174 0.51317674 -0.59000933 -0.48905584 -2.8572102 -0.77589023 2.6640434 -1.6403584 0.6971662 0.25286707 4.1467414 -8.5491295 3.2082238 1.5843296 0.6973487 2.1618629 0.11624489 -2.7471921 3.8419576 3.2354684 -1.2002723 6.8064203 1.5403582 -0.5739065 4.5639052 1.9205234 -1.7372518 3.0692148 -1.8650607 -2.6805332 2.8394883 -7.156522 -2.9637043 -2.2684786 -5.224844 -2.0464327 1.8819447 -3.3306787 2.8841457 -2.4350882 2.7751248 6.225538 4.444496 -2.0869067 -0.7279212 -0.7860149 -1.1914283 1.145049 0.26764548 -1.3806784 -0.19576135 -7.0979037 -4.7459154 0.5446822 -1.3886533 -2.4306808 3.7065756 0.6893307 -2.7710729 -0.62732446 0.07947536 5.3636346 3.7074955 0.819246 -1.5200284 0.81407833 3.7091029 -5.527111 0.65878046 -3.7428818 -2.3891442 -0.24140052 -6.3438797 0.56069875 -7.082153 -1.2597955 0.2011734 -0.18497972 0.6726645 2.3282347 0.50161254 -0.9649775 -0.36325812 7.704163 5.499521 -5.340535 4.548807 4.7999954 0.6936456 -3.1683114 -5.036174 -5.457846 -4.4789357 5.4671025 3.9114847 -5.9871926 -0.51103246 0.66546434 4.158902 1.1750187 -0.5075061 0.90396476 6.6034913 -1.9264576 1.5748916 -3.1404138 1.9525216 -0.5841794 0.93421674 3.017824	Didehydroagroclavine is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.
90658212	10.848824 21.402058 7.4650617 -9.672332 6.023349 -24.879387 -6.9021444 16.529322 2.1362693 15.254597 21.652473 -14.428482 1.1936114 7.9684124 6.500163 -12.821408 7.077647 0.7695184 -33.877945 12.544151 -21.183737 -18.884584 -17.97075 -18.461338 -18.58204 7.763438 6.294056 20.096994 -9.929389 -17.27062 -1.4716856 -2.953107 0.8497133 16.377796 23.188732 10.035284 4.5741277 19.185287 0.90426886 5.8745666 -12.294694 -2.3885455 -4.0114655 -8.359371 -17.493961 3.3756733 7.774531 -0.66861576 -4.5637064 6.124084 24.053448 0.34964195 13.871251 11.272194 17.34338 -6.923889 1.7845553 -1.880684 -8.184978 -12.985213 5.917106 -12.196025 8.025369 15.05946 -1.5476289 0.2424199 8.268341 1.1655331 7.164953 -1.5953062 2.7254105 5.9928474 -21.310463 6.9689007 -3.0219367 2.893708 -20.231201 9.310762 7.208167 7.3426943 -9.483132 -9.962955 -1.3027761 10.758488 2.7387648 -2.6820455 10.236939 7.456727 18.05403 -9.804203 -2.655912 0.63083464 8.155015 2.401608 -8.717584 0.34457594 14.596678 -1.970896 5.578487 4.6855817 10.851165 8.623846 -11.563003 -1.3163073 -4.2809553 -0.69611645 1.1146331 -2.5111663 8.732005 22.145992 -19.155231 -4.676623 -14.807373 -4.766605 15.153528 0.310964 -5.5875435 2.698121 15.791896 15.218478 22.995714 -4.1048274 -21.488684 -0.24738814 13.919234 -28.117273 30.195337 18.188744 -2.718857 22.560595 14.574027 -2.1564934 -18.656412 19.405245 25.79639 0.32476512 8.968483 -0.7501609 28.657011 16.873592 -0.60819095 -5.739943 4.7897367 16.871527 27.980747 -26.087652 -5.8099756 28.09923 -22.968275 1.261507 13.093303 1.2339563 -23.714666 2.318816 -4.5539336 3.3680599 15.821378 21.720007 25.418795 -11.0336485 -15.991222 5.219799 -19.390224 -11.941744 12.592648 -11.837095 26.439259 15.318174 -19.098152 0.13391584 6.852978 15.661818 9.697766 -5.3869915 0.21040076 -5.6532583 25.904633 10.038689 -0.19538699 -6.949601 2.6297767 -0.07872105 -9.043619 -3.7979164 12.375158 1.1711302 -4.672913 -3.2936933 3.10211 0.78607184 14.389645 15.790457 2.996137 -3.6124668 -5.4740586 6.326995 5.437034 -3.6765668 -0.8312171 -0.39559755 -7.9614487 -9.820157 10.924118 16.85081 2.279651 2.4816058 3.5370665 -4.7127967 14.349013 11.881231 0.7134476 3.8634057 2.7620654 1.4284219 0.9093907 8.870807 -3.4929116 4.8995714 13.968165 -0.79754585 -3.0451896 -4.6627645 -10.953093 7.891491 -19.455359 -8.533004 -5.638251 -1.2482482 0.6733643 -0.7061695 -0.77053875 14.091249 -4.8154855 -7.7633386 2.1334958 0.6756747 18.893764 -6.995001 -3.3817654 -7.195762 6.065015 -0.7284439 -0.74636364 -8.491852 12.022155 1.7075278 2.5866253 -5.445439 -4.3704844 2.2866063 15.105915 7.8767385 6.379552 0.06968998 -1.9556994 6.211118 7.629203 -19.198486 -6.842984 -6.380462 0.49732253 -9.551817 -4.3021355 -4.65404 7.2383113 -2.4774415 8.62907 3.358051 12.072988 -6.354912 -1.1607387 4.5559835 14.678824 0.15493715 20.441246 7.7678375 -0.27713904 -11.217414 2.7565296 2.4435222 -0.069539964 -4.619343 -11.059001 1.3560119 14.93799 -6.057237 0.51845276 -8.433264 9.298619 -1.8866487 18.146492 1.9742062 14.582522 -6.163318 4.7074246 -16.184593 -3.3105848 10.296643 6.55302 8.303204	(2E,4Z)-deca-2,4-dienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a (2E,4Z)-dienoyl-CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,4Z)-deca-2,4-dienoyl-CoA.
2779853	0.25129762 5.052118 -2.5263534 0.16698563 -0.853812 -4.3348007 -3.7628706 1.5322424 -1.9298098 2.9063854 5.1442847 -3.1199908 1.7505232 2.9983265 2.1265771 -1.2824814 -0.028896527 0.813132 -4.914064 2.874975 -4.7656517 -3.341501 -0.50238645 -2.461925 -1.4200852 -0.3184262 -1.8948148 2.8198156 -2.0730093 -3.5562677 -3.4498563 -1.6397874 2.2511802 2.5275738 -0.29309094 3.1188288 0.055469997 2.3599753 1.3113749 0.62728447 -1.0858225 -0.9302127 2.146076 -1.9533142 -0.34345257 -0.22287035 5.973382 -3.4700737 -3.4635484 -1.0039681 6.467845 -0.505403 3.6962183 3.3266592 -0.29123268 0.54519665 -2.3582172 -2.6928117 -3.6776752 0.11455446 1.9146842 0.13161224 -1.1849327 0.11987868 -0.49210173 2.6208076 1.6604564 1.7447366 -0.5551705 1.8700763 0.49830937 0.62415546 -0.12172094 0.1925815 -1.3874137 -3.2107227 -2.3157356 3.5551496 7.1322594 2.6652465 2.0777495 -4.178541 0.35933548 1.5767455 0.069442645 -2.8739045 0.20663396 -0.5368878 4.9910464 -0.21021788 0.0066223936 -3.2782676 -1.0061221 0.8355563 -1.5873061 2.3117468 3.1506367 -2.3439586 -3.8894129 0.86393476 -1.8660078 -2.1916587 -3.14154 -0.82614595 1.2501161 -0.59593457 0.36637473 -4.1201515 2.004975 1.6865176 -4.8118134 -1.5773474 -1.4511155 -0.6648827 1.7675179 0.32633632 -0.7964332 -1.2120457 0.43776265 3.5335112 1.3269331 -2.1930916 -5.088169 -4.186672 5.6951113 -3.3598292 4.008991 2.9024806 0.3737171 1.6925999 1.5342454 -2.9834874 -4.65498 0.8948614 2.6397219 2.0144808 1.5304536 -5.499254 0.6126018 2.3316655 0.8452898 0.68189365 -0.008211412 3.0168748 7.031116 -1.1220069 -2.0475953 3.8910291 -1.5528181 -0.68859667 4.724098 -4.294083 -5.100588 -0.621009 -0.54294896 -0.46562538 2.1413262 0.021583706 -2.0580978 -1.9411047 0.61210704 0.2965224 -4.790793 1.1775179 2.8974771 -2.8316379 5.595029 3.3452206 -4.5763707 -4.0283375 1.0364994 0.20395103 4.3333254 -2.8612592 4.197293 -1.9071447 5.5466065 0.6766508 -2.341107 2.5892916 2.4136696 1.71631 -4.2572865 -3.2120702 0.30632004 1.5437201 -6.503418 3.7552536 -0.013324266 -0.61900896 4.625431 1.4706666 -0.17166664 -2.0526125 -5.1693997 -1.4924872 3.995228 0.56083715 -0.7841656 -0.34605303 -1.6389883 -7.3467784 2.3671694 1.8891976 1.0540621 1.1695039 0.94491386 -2.8640165 3.1471374 3.485651 -2.3932886 6.1271763 1.315499 2.0413396 4.2508664 -0.7217476 -1.4589355 1.8232659 -1.0802013 -0.92639434 2.5041888 -6.5217924 -2.7112803 -2.9127593 -3.2506173 -2.004979 7.2700524 -4.608276 2.615923 -2.6005285 1.9654948 8.1947775 3.7417412 -0.28718194 -0.17318335 0.37042898 -4.390887 1.9867662 2.3667052 -0.8617733 1.1822588 -5.955439 -3.7597127 1.2395167 -2.2077532 -2.3090878 4.727404 0.37892264 -5.044095 1.2449051 -0.22124398 5.1158943 5.4993014 -1.1441762 -4.2122335 -1.1616495 2.8887553 -3.1331344 1.2048802 -5.4494233 0.524168 -1.0851324 -2.608027 2.4114373 -4.2834454 -2.75357 -0.62011105 0.39766347 2.497496 3.496503 1.7575712 -0.17581978 1.7965956 6.624867 7.0095325 -3.9319513 4.735051 3.7270718 1.6478386 -2.0396805 -5.9121413 -5.391682 -4.3366942 4.8892283 4.650804 -2.8146598 0.75392693 0.63001746 2.312484 1.1353981 3.5840976 1.604745 3.9291923 -2.164317 4.027679 -0.35856584 2.189607 0.54944533 1.2477728 1.7787375	Stattic is a member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. It has a role as an antineoplastic agent, a STAT3 inhibitor and a radiosensitizing agent. It is a member of 1-benzothiophenes, a C-nitro compound and a sulfone.
439600	-0.5342033 1.9574323 -1.7421749 -1.9157174 0.1642032 -4.450964 -0.6062129 1.9171454 -1.5788069 0.9710677 0.95865834 -4.494304 -0.31277162 -1.9767082 -1.8391688 -2.0048015 -0.48017254 -1.064458 -5.178491 2.0200586 -2.3523815 -2.9337616 -0.93401885 -2.347642 -0.62200797 0.9132447 0.5053214 1.0462558 -1.4301324 -3.2780857 0.011536978 -1.3561039 0.78514296 3.0043516 1.5394759 1.2262025 -2.1469982 2.1114936 1.3861258 3.5369196 -2.0714319 0.9949721 -0.9912348 -0.58590984 -4.2943335 0.35677198 -1.0361586 1.3858687 -1.5916296 2.3463817 1.2833229 1.1197685 -0.23338348 1.3403342 0.9702627 0.39516905 0.74250096 -0.39719424 -0.49206388 -2.0985098 0.119884044 -1.835283 2.662533 1.9994601 -3.2619278 2.3100264 2.4342754 2.0846825 -0.68692523 1.3748236 1.4957759 2.2468934 -3.342236 -0.5333055 -1.5475057 -0.7659171 -1.1130499 0.2855543 0.34493747 3.6760895 -2.805275 -2.204998 -2.098277 2.7154217 2.4424062 -1.8537117 -0.44716334 1.8283334 1.2364507 0.5612627 -1.3436568 0.5326331 -1.2324642 2.2812638 -1.1593482 0.78543496 0.35493633 -1.231217 -1.8125577 0.04446125 1.9310161 0.38326764 -1.5138011 -1.5450202 -0.47986317 -1.5588317 -0.10400345 0.26353633 -0.8995536 0.6066285 -0.8794486 -0.993499 -2.349796 0.31679064 1.0466028 -0.8289583 2.5131419 1.6545961 1.1357414 2.175725 0.13396694 -0.2820955 -2.680438 -0.5663295 -0.13672376 -1.2416642 3.4935787 3.421486 -0.28889772 -0.4524288 3.7171462 0.4551579 -1.9238262 2.4029806 2.5393097 -0.6575863 -1.0840307 0.7330651 5.4487443 0.045459267 -0.40516722 -0.8947185 0.032818608 1.8660461 4.3851523 -3.2413673 -1.8803616 2.9826634 -2.1010513 0.56689245 1.2794344 -0.120615184 -2.3270984 0.2609565 0.10447746 1.211265 3.9487326 2.136503 2.3528757 -1.1112087 -3.1098597 -0.20279615 -0.30869073 -2.3119793 0.3994097 -3.2361946 5.115776 1.8369969 -1.3813815 -0.20795873 -1.2919843 1.7737204 2.0276568 0.34792212 0.25003496 -0.91174376 4.8424277 2.593493 -2.6108317 -4.261319 1.8952308 -1.727099 -3.1581724 -0.30195466 2.578676 1.5877444 -1.9642372 -0.53778285 2.611491 1.6760422 4.37632 2.9738762 1.5497332 -1.8490778 -2.121408 1.2768557 1.6189862 1.4285238 1.1282328 -1.1560879 -3.465335 -1.3028194 0.25129145 1.2631973 -0.22039464 -0.6327454 2.0406923 0.87103325 2.219881 1.9621152 0.98792964 0.8260984 0.030725613 -0.037012298 2.016048 0.52496946 -2.2449806 -0.51644707 2.3067064 0.34503764 -0.5351442 1.3694283 -2.2674606 2.0341573 -4.6235504 0.7475034 -2.4616826 -0.11969465 -3.309942 2.2340035 0.09586538 2.2264621 -3.0960646 -1.2622015 0.78383803 1.9619918 2.664388 -0.8048864 -0.15236335 -1.2351812 0.84466386 1.0427929 -0.36979222 0.3595021 -0.08164202 -2.4078782 -0.21134785 -0.08406618 -1.2852081 0.25489765 3.193839 0.74062866 -2.1923885 1.7986984 -0.8633022 1.9796997 2.5922155 -2.7243416 0.97293025 -0.49030504 0.025261909 -3.2826939 0.37671056 -0.3544603 1.5119302 0.56280935 2.21055 1.4904037 2.3665671 -1.31688 -2.2501462 0.7288429 1.9024403 1.8647988 1.8615901 -0.05637782 -0.8249099 -0.8901711 -0.81554496 -1.3832197 -2.2032428 -1.0936899 0.6260605 -0.2548269 2.1864638 -1.4389445 1.09336 0.54462695 0.99838763 -1.8652148 4.3091173 -1.8977783 1.406228 -1.5042897 -0.72230625 -3.390558 0.92561495 0.5787087 1.8040718 2.3737605	D-asparagine is an optically active form of asparagine having D-configuration. It is a D-alpha-amino acid and an asparagine. It is a conjugate base of a D-asparaginium. It is a conjugate acid of a D-asparaginate. It is an enantiomer of a L-asparagine. It is a tautomer of a D-asparagine zwitterion.
25245433	0.6097845 1.0648429 2.221055 -3.491146 0.583981 -3.812135 -0.92305887 2.3308764 -1.8802218 2.3715315 3.14007 -3.2817895 -0.4866775 -2.2030585 -1.6707801 -2.4478948 -2.8133135 0.65608704 -1.9442432 0.49051556 -4.847059 -2.7374167 -3.2233558 -3.9749765 -0.087317765 2.9393053 1.5254856 2.234023 -1.0756248 -2.3370938 -0.80762196 -4.68958 -1.0150653 2.1866577 2.6637406 1.2932075 -1.0810722 3.8245223 0.48035705 3.1784413 -1.8030595 -4.8920116 -0.74252033 -0.07584351 -3.211885 1.4201632 0.39125386 1.1463788 -1.7659857 3.1203134 4.3466935 0.038498476 3.1846669 1.9607397 1.8123628 -2.122239 2.25342 -0.93947697 -1.3321711 -0.28985325 0.74066037 -2.1627662 1.5831962 2.2404447 -0.21887898 1.3481249 0.7968164 -0.9295632 1.6843843 -0.8141087 0.24615552 1.4705034 -2.1263947 -0.09527436 -2.5313787 0.16304156 -1.7599341 0.62708086 -0.39081025 2.5569024 -2.8035934 -2.464193 -0.42536914 1.9701694 1.2903597 -2.1487243 2.4948885 3.054328 1.2675107 2.1064079 0.09379113 2.3236487 -0.2816381 -0.022425015 -2.701467 0.60758054 -0.18403873 0.14043665 -0.20502326 -0.23939478 1.5858433 1.7736294 -1.7929469 -2.3125339 -2.0633945 -0.2771789 0.17196144 -1.1635405 0.7845997 1.8964373 -2.4374094 -1.0959097 -2.654556 1.5202793 2.649339 -0.56470376 1.1339644 -0.18905544 2.5303333 1.5305213 4.545327 -0.12563184 -3.658052 -1.2607399 -0.38090017 -3.7763796 3.2693598 4.1258316 0.054467656 0.0053848485 3.7561395 -0.76986146 -1.352599 1.1891084 0.7439866 -0.2945204 1.1614752 -0.4556202 6.264951 -1.0633733 -1.4774424 -0.40933758 1.6966487 4.172378 3.7230606 -3.4975014 1.3493468 3.436206 -1.5859498 1.2807007 0.7747114 1.8858769 -3.986366 -1.2068919 0.50382733 0.9449985 3.9555342 2.5587254 3.173083 0.8114126 -4.0374765 1.4637816 -1.1199745 -3.175341 1.767158 -3.4813187 2.0241354 1.6464946 -3.3877032 3.4330907 0.71338624 2.9999247 0.3565834 -0.6581999 0.55440736 -1.1430744 4.5330815 1.9955378 -2.0156078 -6.128808 2.8643174 0.86837626 -1.1095581 0.3172888 1.6732273 -0.087255195 -1.7817847 0.9769678 2.8527932 3.8606 3.4117358 6.501827 -2.0374258 -0.1730941 -4.317619 1.444003 -0.25010204 2.3451755 2.144241 0.23565586 -4.093778 -0.016050803 1.6032958 2.583929 0.0054308698 -1.4528012 1.0983369 1.0961472 1.3463877 2.4952571 -1.33867 -0.37555444 -0.003331162 -1.8007138 -0.2592271 -1.0619272 -3.087013 -1.086372 2.426911 -0.47644937 -0.025654793 2.4171617 -0.9574787 1.9149446 -4.980429 -0.66309965 -1.1798112 0.1131894 -3.5501306 2.6841679 -1.238265 1.6288444 -2.4229805 -1.0433763 2.9764237 -0.5043822 3.910119 -0.49128538 0.06463355 1.9825038 2.1377485 0.70218927 0.095923826 -1.7310301 2.0679617 -1.3739413 -2.0378768 1.3884093 -3.4962797 1.8542682 3.1245263 0.8126323 -0.067600556 1.8928149 0.23834044 -0.53507257 2.3864503 -4.8048368 1.0591023 -0.4553728 1.8160385 -1.623867 1.4796122 -1.5617639 2.0473573 1.5402777 0.91698533 -0.41105893 4.3535595 -0.18352263 -2.2361994 0.9403121 2.147313 1.4652747 3.4768548 -0.1046225 1.1473807 -1.2043087 -1.5231439 -1.5294781 -1.0307868 -0.5828849 -2.377337 -1.2629822 4.1866126 -0.029637028 -0.33010212 0.28015393 1.987118 -0.058215886 5.1430287 1.3470417 1.5941807 -2.4964755 -0.16307753 -4.533021 -0.28810483 -0.14556834 2.997169 1.4825015	(3R)-3,6-diammoniohexanoate(1+) is an amino-acid cation that is the conjugate acid of 3,6-diaminohexanoic acid resulting from protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a (3R)-3,6-diaminohexanoic acid.
135398752	-1.9001019 3.718357 -2.9013484 0.77369285 -0.37624547 -1.5342376 -0.8437086 3.1214857 2.247901 -1.7308005 0.6069498 -2.7235231 1.3873249 7.2856445 0.6984391 -1.0860769 1.208003 1.529858 -6.530453 2.1976476 -3.4491267 -1.7952677 -0.36155474 -2.3214624 -2.1443245 -1.1466762 -0.41106075 2.2397945 -0.9760255 -1.7069399 -1.1602949 -0.8380509 4.2206016 3.7931883 2.6109695 3.2303212 1.2410997 0.6490042 0.2714851 -1.0718167 2.1662755 0.19575572 -1.2703441 -3.209433 -1.4080528 0.13046965 2.9303555 0.2200503 0.9462564 -0.49448976 2.2821531 -1.6421343 0.6718386 3.0260553 -0.70136595 -2.4858568 0.18554191 -3.842725 -3.2479057 -0.21835038 -2.2948859 2.457878 0.8363745 1.5667387 -2.6754713 1.4318665 -1.1908858 3.860982 -0.48151386 -0.07061203 0.4923365 1.9449285 -1.4276032 -2.7031996 -1.3353176 -0.50068414 -2.402795 3.2044787 3.8695965 4.824273 -0.124184884 -3.2503853 2.6469362 2.3688798 -2.208668 0.38962513 1.9249852 0.62850046 2.1516972 -2.6062675 -2.9529643 -1.1648988 0.41992813 0.82917935 -1.0964729 2.1103234 0.057158887 -0.862731 -2.1405253 0.2591442 -1.8395133 -1.3428831 -3.8802063 -1.5283947 4.158416 -1.6611278 2.640068 -0.7223382 -1.2741652 1.6239959 -1.3705438 -2.6911943 -1.4360845 -1.5728873 3.7480783 -1.5062753 2.554261 -0.81719494 2.1536455 4.073448 1.5901445 -0.6115682 -7.1357713 -2.5367527 3.8361144 -2.1449227 5.2892146 0.55278695 1.5846705 2.8297458 3.6802926 -0.6065858 -5.201389 1.3264347 7.2693977 1.1195992 1.8134289 -1.9269537 3.1319385 6.468274 0.6046401 -2.6870344 0.6123252 5.04686 4.275841 0.20552197 -0.8694919 2.8688402 -3.507121 -0.38750643 3.0007906 1.7013885 -10.466015 -0.7962573 -0.81864125 -2.1367738 4.943682 -0.11654466 -0.2854223 -5.437268 0.053407125 1.6024023 -5.6270013 -1.258137 2.2842407 -5.3567142 4.439635 1.8695495 -1.358328 -1.4470665 -2.2143886 -2.131467 3.4929283 -3.2809148 2.339184 -1.6166933 1.2106113 -0.012319893 1.835698 2.8462238 1.581873 -1.7853142 -0.3009836 -0.8127407 4.0326314 -4.327926 -2.7844234 2.7762501 0.47324997 -2.3502774 6.7705193 2.1053448 -0.47948998 -2.340465 -2.7772102 0.3694108 1.4004933 -2.4119883 -2.1760325 -1.6398222 1.7597969 -4.7491155 2.6356287 2.1726494 0.35552928 4.1766644 0.63090444 -1.962124 3.567961 1.8708855 2.0646534 4.755531 1.9972506 3.1943808 5.175452 1.1775234 0.59584355 2.6003108 -2.5025663 0.2617414 0.38559368 -6.9051347 -2.738664 -2.7402925 -4.253214 -2.3439906 2.6461473 -4.871214 0.9833536 -4.0293813 -2.0714526 2.8212945 0.7812383 -0.5834164 -0.8498725 -0.21951672 1.0573325 0.97850084 3.3324144 0.47613376 2.3585334 -5.7691374 -3.6254258 -0.6820853 0.81044984 -1.4441597 3.9364872 0.73261374 -0.32868397 0.73403513 3.8835425 0.5695449 1.6044381 1.470651 -2.341784 1.3264012 2.0997472 -4.1512804 0.62759703 -2.2771366 -0.48526648 -2.4662194 -5.0480704 3.0243065 -4.3900695 0.6160075 -0.82225764 -0.45739204 1.2287345 0.46505284 1.8437097 0.81029993 -0.22301206 3.0420022 3.311154 -1.4869123 2.5673969 1.0939355 0.24218123 -2.6925154 -2.7958953 -3.279897 -2.4059453 2.7085953 2.9919784 -2.9073346 -1.286449 0.6278465 2.711021 -1.3725976 -0.16553867 -0.54832345 4.4128623 -2.1979508 0.6073574 -0.9954411 0.07400561 -0.019333312 0.36031982 0.6769013	Alloxanthine is a pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a drug metabolite.
11748	-0.5692339 0.5900405 -0.14146307 -1.2782569 -2.1620567 -2.749028 -0.75913763 -0.69957846 -0.082665615 0.83256304 1.7202384 -0.9621005 0.79725707 0.1575087 -0.36700314 -0.84420425 1.3512152 -0.87661004 -2.7252092 1.5293463 0.26422122 -1.1840057 -0.10621387 -1.7061543 -1.4957675 -1.7698061 0.8876915 2.339489 -0.5874717 -1.4585547 -0.05481422 -1.0557975 -0.022530079 2.2911122 1.0073797 1.4806817 -0.53973 1.6487527 1.5621605 1.269472 0.32642835 2.1129162 -0.35352233 -0.9402885 -0.7935208 -1.3518369 -0.22685033 0.045833647 0.27068913 1.7634546 2.184107 -0.6944363 0.5023606 1.6964974 1.2636127 0.67146873 0.27731073 -1.0816845 -0.59980965 -1.1319026 -0.4748816 -0.66166973 0.03421983 2.2079191 -2.2458038 0.86620426 1.2815735 0.079740815 1.4699013 1.0778606 0.8179705 1.7755072 -2.3525999 0.5289223 -0.72341305 -0.73226655 -3.2122405 1.000479 0.56122434 1.8513354 -1.9469951 -1.6990135 -1.0298605 1.7473767 1.9502938 -1.4854195 -1.0589298 -0.4432076 1.5860721 0.21796983 -1.0255966 0.92183745 0.49070454 2.5944803 -0.40719706 0.50902736 1.761676 -0.60584784 0.089007884 -1.454051 1.2404732 -1.0881459 -1.4056565 -1.647292 -0.8155436 0.42141092 -0.5732967 -2.1798356 -0.4286521 1.7863979 -0.1952247 -0.97562134 -2.5192928 -0.056475386 0.45121098 -0.30943406 0.44826055 1.4038396 0.43718618 0.34673566 0.40484917 0.02168597 0.20798859 -0.64373404 0.4246024 -2.2839954 2.947215 0.8988179 0.119059056 1.4574556 1.4541525 0.35415253 -3.2440562 2.833744 1.614631 0.6062807 0.056395173 1.3927565 4.107248 2.2262726 -1.0946815 -0.6571491 -1.674126 0.7584984 2.6044314 -3.5647268 -1.1576067 1.3644296 -1.0236315 0.66919714 -0.40218285 0.15630995 -2.2995646 1.2382162 1.0570508 0.22039963 1.3961487 1.2278587 2.6673055 -1.453454 -3.8042805 0.35350782 -0.16389093 -1.4541214 0.087172985 -1.4912851 3.1317005 2.4619336 -3.551852 0.52723664 1.1031252 2.4439359 0.6140475 1.3241976 0.08586338 -0.8763237 2.6674237 3.164223 -0.61809933 -1.5905659 0.7757163 -0.12829155 -1.721788 1.0628899 0.54222465 -0.39821976 -2.9205773 1.1065596 0.33175328 0.43414798 1.2661223 0.998417 1.8862348 -1.3107982 0.027796347 -0.02752626 2.8566065 0.05665067 0.74849075 0.5741128 -1.7207563 0.39089835 0.44806817 2.3794842 -0.6635126 -0.049031526 1.3289096 1.2099268 1.1833403 1.8642848 -0.01832486 -0.558123 -0.16134678 -1.3097547 1.2057106 0.74587566 -1.3822734 0.0050065815 1.4333632 1.0544106 0.5764507 1.73323 -1.4594389 1.4579699 -1.9591986 0.7997334 0.17805898 1.5259019 -1.364654 0.6575248 1.225049 1.3967648 -1.9614741 -1.2841555 0.72481585 1.3718269 0.14023769 -0.92519844 -1.8147153 -0.6790533 0.46310025 1.6220496 -0.00424923 -0.68693864 -0.8397559 -1.4624577 0.25283438 0.40854102 -1.5303175 -0.47896826 0.8193236 0.11237441 -0.14982942 -0.432336 0.10908609 0.46724045 -0.17729023 -0.44528496 0.4866537 -0.11722652 -0.5838083 -1.7765214 -0.7454427 -0.47918487 -0.06743964 0.59797037 -0.11920953 0.9180269 0.6191183 -1.1328826 -0.541436 -0.9432733 1.5602999 2.054792 0.65966713 -0.7473954 -0.6281627 0.13648385 0.4183941 0.3904156 -3.4824612 1.0293758 -1.069351 0.080880284 0.80888635 -0.5293345 1.183599 0.025736064 0.87492573 -0.47741282 2.8095448 -0.086402014 2.15311 -1.3743633 -0.33017063 -2.3898404 0.02925548 -0.42275822 0.82727414 2.1050842	Methyl pyruvate is a pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. It is a pyruvate ester and a methyl ester. It derives from a pyruvic acid.
119058210	5.251988 8.240909 2.3599193 -8.481571 -1.3489394 -8.860857 -5.4392433 4.0527534 -9.837995 7.8691382 12.6881485 -7.738829 5.226927 0.67416006 1.4923161 -6.4641175 4.4885335 5.318771 -13.029653 4.6427903 -5.1972327 -5.5977674 -2.2541108 -12.250418 -5.5226765 7.586007 6.2043695 13.312661 -6.692691 -8.562937 -2.422895 -7.0061727 -3.3950534 6.832877 13.020064 8.693767 -0.15628414 10.55261 -0.13650927 8.859996 -0.0036446452 -9.293299 -0.64043915 -0.9287735 -10.055299 3.357615 -0.9345485 1.1909086 -3.8100934 3.767253 9.237981 5.97539 7.0620255 7.0454626 3.6059327 -5.2665033 0.06579302 0.68678755 1.0403386 -5.182494 0.8956556 -8.961303 -0.08435295 10.926271 2.984785 0.5585959 2.8823807 -0.046146847 5.8953686 -9.503346 5.9994216 -0.20021798 -7.55737 2.456773 -3.0371757 2.1557028 -6.166333 7.2377973 2.7345178 4.389813 -6.06094 -2.6713474 0.6214563 11.210227 3.1395996 -2.2553732 -2.979209 1.5211511 10.022653 -6.274057 2.6831703 4.3384323 7.191121 -0.60743684 -2.1932318 0.26239324 0.08710757 -0.50006795 0.8989413 3.5125854 5.1071672 2.0389707 -6.737583 -2.818 -7.4608803 5.765364 -2.4880788 -0.40433505 4.499785 9.32995 -7.8135967 0.353362 -12.315693 -4.034884 -0.21282414 1.3156465 -6.357792 6.5799446 5.8351126 10.5267315 15.489944 -0.5111592 1.8702927 0.5820119 8.413395 -19.50861 10.481726 13.551784 -4.6631007 10.055023 11.396946 -6.8331513 -4.784919 3.793167 8.661496 -5.7222285 2.3185203 0.48226917 15.208228 3.5752008 -3.4033961 -0.06886735 4.678129 7.2712975 10.448899 -16.184282 -3.9569447 9.726287 -7.246692 -0.9043647 -0.10809442 -1.647326 -9.576059 2.3766408 -1.8996085 0.96398884 2.0210059 9.915881 15.187185 -2.5694478 -13.644496 6.781934 -1.7880735 -6.965456 9.273639 -1.647635 4.3675094 10.87002 -5.7270646 5.805271 -0.4805616 9.351106 -1.2766593 4.1351566 -1.4192951 1.9706295 14.702131 5.575283 -8.4301405 -8.495475 4.265801 2.329619 -7.453357 0.73327094 7.707458 4.0367193 -5.8855863 -1.1385497 4.5823607 8.45803 4.9062204 13.19679 1.2356386 -3.3252077 0.88282585 6.381595 7.677647 5.114068 6.6921473 0.93401474 -2.2400987 1.194341 3.2678638 1.790798 3.2387497 -5.6147947 1.8106622 -3.6645708 4.133292 -1.1618083 -3.3916605 2.2982056 6.2081685 -9.810803 4.553303 -3.4746153 -2.3465042 -7.6617985 6.396207 -3.2779024 -2.6918387 10.445444 -6.14954 4.8738565 -16.63479 4.0677114 -7.365157 0.8042832 -6.2387185 5.9232416 4.2982044 2.264162 -2.9989471 -6.603142 4.3490124 -0.7026287 10.208452 -4.2846427 -7.5132017 -6.485846 -0.909703 -1.3283234 0.9664119 -3.9557643 1.0882975 4.358061 -2.1252344 -0.5116306 -5.015731 10.439749 10.850104 2.801933 -1.0999743 2.3599823 2.5575702 -5.301275 11.40641 -2.453031 -8.303006 -5.926448 5.759523 -7.926936 -2.881551 -3.666747 3.4776363 3.276772 7.939342 -2.354248 10.066193 -3.9934235 -6.2370505 -1.4349042 3.06542 4.4745116 0.69277734 10.982324 -0.50426096 1.9297733 5.703344 -5.1036024 -8.620387 6.164172 -4.4780517 0.9912064 9.689463 6.8399696 1.3811777 -3.3402312 8.569717 5.2233176 9.184891 2.1001744 6.3358297 -1.1574662 2.2502155 -4.051344 2.2758582 2.3295736 4.858221 3.2083483	N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine.
51351688	0.085503414 -0.87012666 -1.471164 -0.0024209265 -1.8000447 1.175213 1.0625153 1.5748578 1.1669964 2.0685496 1.5255536 -3.3743463 -1.5642527 2.3049507 -0.4038172 -1.2507977 4.217563 0.11476433 -4.0686293 -0.4670828 -0.7923382 -4.3312173 -2.8342898 -0.4786972 -1.462832 1.4505877 -0.21996203 5.273242 0.16908497 -2.8323264 1.0882906 -1.6554188 -0.04819103 2.681828 3.1974769 0.43680212 -1.7270947 2.0232863 -1.4624861 -0.8320489 -1.0001241 0.33619064 2.7507434 -2.7410297 -1.9341685 -0.69554645 0.4473612 0.010204516 0.5940569 1.4784652 1.7739413 -1.2891835 2.500126 3.0219662 -0.746717 2.6358378 -0.9037018 1.1082982 -0.24282567 -1.1038096 2.1964211 -1.3208658 -0.5753193 3.6334088 -0.5246184 -1.6339601 3.2663965 1.1948459 0.9263115 0.07873822 -1.8014057 -1.2963616 -2.798509 -0.32330546 1.3393071 -1.7257029 0.3248188 3.7226744 3.1420116 1.8807876 -0.7420457 -0.9472678 -0.3300769 3.2822878 0.6583813 -1.7371671 0.965923 -1.4920598 4.048103 -1.9743681 1.2054398 0.4863002 -0.4066893 -1.497731 -1.7062081 2.2052803 0.78172916 0.9105804 -0.3384222 -0.49888584 0.6797359 -2.6915305 -2.9682617 0.037287094 1.245307 3.105177 -0.99232036 -1.9491184 -0.13559125 4.062574 -2.8628068 1.1382179 -0.91815674 -1.4257886 2.1898263 -0.62150586 0.4547759 -0.4132607 2.4391515 3.8197384 1.029173 0.7381957 -1.8836887 -0.56032157 2.949537 -4.7115874 3.87478 0.94380414 -0.86639565 3.9156952 1.8926371 -1.8867788 -3.9697437 1.9627261 4.216441 1.4043257 2.3512225 1.4726261 3.407276 3.0791762 -1.7404188 -0.78155756 -0.831111 2.248518 1.9587331 -2.6057837 -3.0896993 3.2839155 -2.4295428 -1.9856321 -1.5174243 -0.97616976 -3.980024 0.54982996 0.9179922 -1.1979163 2.074533 1.159882 1.9730232 -1.2786019 -2.0598066 0.31919298 -2.4908392 -1.5839605 -1.0095448 -0.10299356 4.1919174 3.2453141 -3.525008 -1.9044851 1.0066272 3.1840637 1.9924923 -1.172475 -1.4750911 -2.4258518 0.672176 2.507895 -1.4998963 0.22159393 -0.54675215 1.1918409 -2.240258 -0.78468907 1.8066338 0.8632252 -2.6706717 2.154711 1.9154167 0.91686505 2.019108 1.7311776 0.19357939 -0.7112941 0.90765756 0.09491348 1.9246616 0.52860266 1.287895 1.2923676 -0.9344606 -0.3806234 1.4688185 3.6040149 0.051521495 -0.32763687 1.1259128 -1.2209644 0.23284267 0.7070113 -0.9744261 1.0653459 0.16369411 -2.8963292 2.5808406 -0.3934304 -0.49899766 -1.0561441 -0.4839503 0.78906107 1.9561331 -2.3871918 -2.869957 0.77802515 -2.8402722 -1.6822612 0.27042252 -0.4772889 0.5681279 1.0176011 1.0069728 1.525926 0.8287812 -0.8113321 -0.20992556 0.5582701 1.5433942 -0.16620153 -1.6104311 -3.386845 -0.14266613 -1.5700817 -2.706883 1.5004491 -0.81780887 -0.889152 1.568726 1.4852706 -2.646766 -0.839826 2.3437064 1.3752995 0.29575923 1.2138717 -1.2878996 1.8002253 2.7884512 -3.236755 -0.0019705668 -2.204504 -1.3815658 -1.3665744 -1.5080689 0.24447173 -1.5637904 -0.9519564 0.7358791 -0.23297843 2.8631108 -0.80525655 1.0163163 -2.4672775 0.13659698 3.7559416 3.7183473 -0.6054069 -0.31976068 1.8487422 -1.361489 -2.402684 -5.8092785 -1.9587808 -2.7058117 1.1174273 1.6253992 -1.9536593 -3.1615062 -0.1425614 4.3307214 1.5620196 2.8221757 -1.3366892 5.6728053 -0.10797035 -0.42027545 -4.931038 2.1533756 -0.2342379 0.96819395 3.127767	3-(2-bromoethyl)-5,5-dimethyldihydro-2(3H)-furanone is a butan-4-olide having a 2-bromoethyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide.
49791947	3.350834 8.73653 0.21272105 -2.857397 1.3410625 -10.574187 -4.334426 5.9045625 5.5274363 3.5216424 7.200978 -9.61496 -3.208393 11.788578 3.4826217 -3.9483101 4.1254077 -2.2995837 -16.459059 6.7609577 -6.176236 -7.7862267 -7.882995 -3.3599844 -6.1819634 1.9390556 -1.0511402 6.1011906 -1.7982047 -7.4227877 0.78610694 0.3876822 3.2831745 5.251965 8.308524 2.535047 0.7387842 6.183385 0.24228387 -1.6122973 -5.9534254 3.7370336 0.21684536 -4.167244 -3.5520823 1.7753584 5.7142115 -0.82671833 0.22450234 5.508026 8.266519 -3.9809926 5.370525 4.193765 6.984275 -1.7877536 -2.607634 -2.812721 -5.75191 -2.0987246 2.1507332 -3.751961 1.3342934 2.565393 -3.3664021 -0.022098012 1.1283661 3.044248 1.4690781 -2.0484986 1.3610857 2.5511894 -5.768053 0.42227358 -1.3237947 -0.42201528 -8.868781 6.0315237 4.049565 4.1741333 -0.8766281 -5.0813518 0.59598005 1.4592818 -1.0180271 -0.05642423 7.0609994 2.3637836 5.953611 -4.7833633 -3.4322765 -1.8795931 1.434711 -0.82636184 -1.8573478 1.6055472 6.6103573 1.7767487 -0.58107406 -0.1299546 1.1014545 -2.4304974 -8.364185 0.10563594 3.2703059 -0.900643 2.099294 -4.0905547 3.2530246 5.868024 -5.388483 -0.0326795 -0.72520393 -2.11833 10.278849 -3.2237477 0.45621324 -0.6025549 6.69153 5.2328706 8.640913 -0.85863495 -11.567608 -1.76161 6.489154 -11.477538 12.11237 5.8466024 -2.0431194 6.8077545 2.8296576 2.0830822 -9.138468 6.6623645 13.774902 3.6889298 6.0141563 -1.2864627 8.973967 10.097492 -1.1895113 -1.975391 -0.353956 4.0956903 13.524395 -7.0239224 -2.7587852 10.743516 -8.310872 1.9230466 8.008081 0.80741817 -13.90879 -0.75806785 -0.9495391 2.9938252 8.744642 7.3907986 7.038809 -5.622665 -6.009304 0.09767251 -9.962242 -3.0211306 4.2825146 -6.2283897 14.317163 5.2895446 -6.0975046 -1.051152 3.398901 2.7850714 8.056644 -3.85294 0.7712405 -2.3421013 7.1407566 4.851077 3.6187062 2.1172097 -0.53539085 2.086718 -4.0609164 -3.0804937 3.4546347 -2.8202708 -1.3193709 -1.4038067 -0.6714934 -1.3245754 6.690422 1.9902761 -0.094176576 0.0821436 -3.9143715 1.1955252 -1.4469471 -3.6760545 -2.6556888 -0.5679529 -0.9045608 -4.4213123 3.386664 6.6598516 1.9274454 2.6358025 -0.48436514 -3.401977 5.7971964 6.411574 0.6584528 2.4559014 -2.595201 3.3578506 -1.5774605 4.1515045 0.8998823 5.091587 3.0767121 -3.2728405 -1.1614335 -8.524912 -5.388466 0.6536255 -5.51414 -6.072482 0.501778 -3.464738 2.4008818 -4.1095676 1.2116053 7.6894755 1.24733 -0.9361187 -2.7924876 -0.53815675 5.6562266 0.018219665 -1.4673767 -2.4431362 1.6256466 -5.5209475 -4.0489855 -1.4957123 4.451674 -0.39932406 2.2535064 -0.773383 -2.0844717 -0.6324818 2.444557 5.4795074 3.1962423 -0.6515235 0.15006207 5.0642886 -0.2919135 -8.336658 -3.0024846 -3.9697073 -1.7449307 -1.4464399 -1.292904 3.082549 -2.3741868 -1.3236904 0.60297585 0.3303373 0.32239965 1.4360671 1.6574593 1.9819393 4.377745 -0.0563561 11.493741 1.5714521 3.9634001 -3.5329669 1.2474581 2.6015353 0.9454902 -6.7387347 -4.356598 2.152123 4.7557154 -6.6636653 -0.694607 -3.9393272 5.1377664 -0.3322194 2.7317395 -0.10699047 9.03039 -4.8654227 2.143551 -6.6266675 -3.4391377 2.321656 0.68910134 3.9476166	Alpha-ribazole 5'-phosphate(2-) is dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-ribazole 5'-phosphate.
442383	4.603638 4.573216 -1.3518304 -2.4375927 -4.072972 -2.9324682 -3.515741 -0.19552268 0.08710104 7.034476 3.7451572 -1.3247032 -0.6193643 7.254331 0.97484255 1.9493515 9.25689 -1.8937082 -5.964443 4.0381303 -2.550228 -6.2044735 -7.364692 -1.4342387 -6.45587 -0.19116779 2.145692 9.12204 0.7250377 -2.693672 0.70062244 1.3963073 -1.5100821 3.1408427 9.399621 -1.1161559 -0.6694826 4.325061 -1.9678879 -0.9111629 -3.590571 1.4913949 7.0035906 0.58680165 -0.07042217 -1.1780434 0.6898932 -1.4833589 -2.309501 3.6831403 5.128789 -4.2698216 3.7317874 -1.0537306 3.5102067 4.3291616 -2.2332413 5.1390414 -1.3032904 0.17048763 4.210514 -1.9679027 -2.3784513 9.295658 -3.0648582 0.009423375 0.5903218 1.6978412 3.005654 -3.6304028 -1.0936509 3.7823653 -5.2740602 0.15487346 1.7260263 -2.843673 -4.9711885 5.6220956 2.825828 2.8031716 -6.0288606 -1.4731071 0.54834914 5.7389994 1.9213082 -4.9808197 2.9838932 -4.559404 7.957681 -2.9005513 1.5751809 1.4319409 -1.8826637 3.2402556 -4.011927 1.3254391 -0.2368881 -1.5683819 -2.0808587 -3.0324774 4.6648316 -5.4517293 -6.399628 -1.2674083 4.663136 2.9754753 -5.9781666 -4.393421 -2.5483563 6.0991063 -4.576501 0.9138813 2.771419 0.5087167 4.4531655 -5.990228 -0.07882463 1.3745103 5.0028453 3.8661323 1.1755139 2.088854 -1.4472989 -1.1943251 4.623559 -8.146887 7.0392165 1.9014068 -3.8404746 4.0552816 1.4804506 2.046748 -9.618885 4.8410287 7.1512523 0.76341945 3.0621843 0.9052445 6.712766 5.7644787 -2.8808067 -0.2059595 0.48021373 3.9090295 1.1989173 -3.9624581 -4.210094 5.221985 -5.073576 0.9438355 -2.7388568 1.512325 -4.140457 1.7736249 3.9306307 -2.2601545 4.5297556 4.3512383 4.8072066 -2.5962691 -6.506152 1.4164819 -3.024618 -1.9682456 -5.9972863 -1.341777 5.771799 3.4427385 -4.9753923 -1.9240087 -1.2673688 2.9421499 0.8430454 0.7195924 -2.100768 -1.6452429 1.426757 5.290931 0.20885725 1.8953848 -1.570086 2.295388 -3.6057525 0.75501907 2.830537 -2.064652 -3.4027627 -1.7334485 1.1727278 0.23801753 5.3243623 4.311321 3.5785575 -3.172276 1.5140913 2.5484357 4.5823307 -0.4045849 2.4851787 3.995411 2.308122 1.4614296 3.003611 4.148772 2.6651716 1.7196841 1.7777131 -0.35683662 1.781703 4.2124515 1.7449585 0.012038022 -2.8734524 -3.4768474 1.4335351 1.6215247 1.4799285 -3.7846696 -0.14617091 -0.07024254 1.8310715 -0.06360936 -1.3480427 1.1547352 -1.82787 -3.0253494 -3.8606362 1.1743557 -0.5416179 3.5560255 -0.9021821 -1.3060845 3.6581213 -1.4497371 1.5171394 3.172031 1.0401399 -0.7723192 -2.4781847 -6.10376 -2.6150117 -0.440475 -1.9956276 -0.15421161 -3.3727238 -0.8133825 -1.2897056 2.4633212 -1.5077372 -3.3653467 1.9587078 0.7510818 -0.48515418 2.6028788 2.18017 3.8114014 3.6466687 -4.723817 0.57301295 1.0789602 -5.488943 -0.2704503 -3.8466098 -2.91453 -5.3055997 -1.6323948 2.1853971 -0.7196389 3.8279347 -0.5638028 -3.27194 -0.22687209 -1.6595279 2.4949474 3.3905983 -1.6276743 -1.2390462 -1.1546348 -1.7541558 -2.5745077 -7.3205056 -1.807215 -1.7452585 0.89625174 -1.1972456 -6.764117 -6.3947415 -1.9925327 5.166211 2.675176 0.3498802 -3.364856 7.7295804 2.5467086 -2.9205463 -7.094765 1.1869738 -1.6883731 0.8842638 3.756835	Lubimin is a vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has a role as an antifungal agent and a phytoalexin.
44563198	-0.4782456 2.126099 -1.9645592 -4.279387 -4.479543 -8.94812 -3.9049857 2.6101146 -1.6090572 6.830675 8.6128645 -9.041842 3.0572183 15.727323 6.6584735 -0.5681952 12.4216795 0.39185 -14.444964 5.084648 -5.3797913 -8.987851 -1.6468638 -11.309885 -2.9727788 -0.53260946 3.0694647 17.715973 -3.9228973 -1.468878 0.31007683 -1.5624797 5.3049707 7.151776 4.0610647 3.9323297 2.883689 3.6329076 -1.7265909 -1.0486107 -0.5839448 0.39869457 1.6452043 -8.991231 0.93632376 -5.889544 8.552699 -5.8195143 2.0742066 9.0748 7.405032 -0.94594276 6.503976 5.1758523 1.2948292 6.522477 -6.21522 -2.8691201 -2.6802893 -2.8469117 -1.9666605 -5.7886853 -2.2745538 8.8482895 -0.20756969 -2.8679945 4.057583 2.5677443 1.7713256 4.720237 3.559456 2.5953162 -4.601643 3.2135782 -0.7389183 -4.401415 -10.7094755 12.224249 10.196964 7.2503877 -2.659413 -2.8254635 0.43770587 2.1424184 3.1535687 -4.1773295 1.2483609 -4.2034373 14.092726 -3.349147 -1.1777573 -4.55139 1.0040619 1.3992654 0.6841803 4.1186123 2.6866062 2.9719346 -3.4937773 0.95427024 3.7497413 -8.282721 -10.036217 -4.160775 3.7541513 3.3590186 -4.505852 -2.1835737 4.4031663 2.5924265 -6.3060513 -4.647899 -7.609245 -3.0187957 5.5143027 -6.1687846 1.2436562 -1.736519 4.739961 10.340548 5.5391736 1.7722065 -4.1895475 -2.256203 7.52183 -11.933826 8.33307 8.182448 -6.0153675 6.4209843 5.8989635 -0.40019283 -13.310868 1.5455375 13.964475 5.187538 -1.9059193 0.79201996 9.464623 7.929567 -9.68205 -2.8744192 -0.7860651 9.300446 12.1077 -15.169845 -2.8692713 1.0309048 -11.205908 4.0865283 5.7394776 -5.3729167 -20.254969 7.9355855 -1.8434609 1.5697749 6.957494 5.1495113 3.202677 -8.61062 -6.4598427 4.3375826 -2.3480754 -8.7246895 3.8394804 -1.986404 13.426579 9.467608 -4.416584 -5.817557 -0.8267926 6.805975 5.0794425 -1.086428 0.24299064 -5.0790176 8.527735 6.4253883 -6.7898135 2.0134082 8.870554 -3.5456274 -10.64884 -3.8427687 6.931087 -3.2984874 -8.336461 3.527095 1.9028461 4.2653375 4.297982 3.4642072 2.153965 -1.9182551 -4.818234 2.6228812 5.449419 -4.7478213 0.56753385 0.9511572 1.4814123 -9.652779 5.1397567 4.813879 -2.3174002 -1.4081532 -1.9759985 -3.684254 7.0893893 1.7826772 0.5102433 7.502163 -0.5799622 -3.9042187 3.692081 2.5249977 -1.9454106 3.1408818 3.5423627 -1.8264657 4.003508 -6.2386055 -6.248717 1.9250364 -12.192215 -3.1797292 3.7022805 -0.07938497 0.38052633 -1.8639277 5.837094 9.006027 3.5276163 -4.5131135 -1.3324037 0.86128527 -0.69839156 -0.18958744 -0.62708783 -6.713247 0.11740023 -4.388131 -4.2618284 -3.7641077 2.790768 0.08564461 1.4652219 -1.5127748 -3.631001 0.50670373 2.5298197 11.536836 3.5090013 4.3545847 -4.872276 -1.6564939 4.741068 -9.504161 0.4858324 -2.704785 -1.8195925 -5.980404 -5.800933 0.47455144 -8.205096 1.8753233 2.768746 1.1035924 3.5745087 3.9269316 1.4226735 -4.547987 1.2671233 11.876665 10.528962 -4.0720787 1.6564864 7.3562875 1.722925 -2.312438 -17.793682 -5.4170976 -11.119765 6.478437 8.370111 -7.701168 0.29809743 -2.1317017 12.601141 3.7385502 4.3393426 2.416669 12.134915 -2.8280847 -0.7739694 -9.962256 4.3307285 -0.41574806 4.273108 6.69324	Kurarinol is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4' , a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
135398644	0.82286704 8.73428 -3.612063 -4.302039 -1.7777702 -10.287957 -7.4201956 6.7859836 -1.8331097 2.2955163 6.7881145 -10.207487 -0.5336138 7.2342987 -2.6270921 -3.243394 3.2165132 2.8656914 -10.808804 6.179461 -10.774853 -4.0425587 -7.270092 -10.024311 -3.576019 0.14166638 2.0058358 7.7156305 -3.3762395 -7.1247587 -1.204089 -5.1737432 4.866084 9.66949 5.4364357 5.015731 2.3821902 3.413849 -0.35495606 3.397469 -1.6348896 0.42378378 0.3668883 -1.9833723 -6.583685 0.06863943 4.8384414 -1.036454 -1.6869228 2.2459567 9.541908 -0.9765775 3.2298727 6.157439 0.40828586 -3.213136 1.4234059 -5.504469 -7.37049 -0.9270949 1.7042367 0.068744674 1.568606 4.2441645 -4.604136 2.1226227 1.8667421 5.460801 0.4632287 0.7722317 2.5198486 3.5600028 -7.2363033 -3.2190082 -4.718703 -2.2614355 -5.7863703 5.9923744 8.799793 8.888698 -3.8664966 -11.323278 0.7886422 7.337861 0.0694063 -4.3768435 2.7048562 4.7399344 7.98668 -4.9792523 -2.91178 -2.377302 -1.506862 3.3374736 -5.7596416 5.909298 -0.17885628 -5.3111725 -6.3886485 1.8284466 -0.21808499 -3.8817651 -10.551148 -3.8808258 5.441933 -1.6234621 1.5753238 -3.313243 -2.7229817 8.453327 -4.9639626 -4.6316338 -5.476133 -1.8752729 12.727893 -6.3303556 4.9765644 1.9815993 6.4848433 8.512884 4.9211426 -3.881277 -11.554413 -3.8396242 8.584053 -6.1360207 14.357879 8.94168 0.60554415 6.4032097 8.993394 -0.34988183 -14.339788 7.3066754 13.227115 1.352826 2.5363522 -2.7794762 10.123302 7.208216 0.727813 -5.822455 3.6332998 11.051752 11.266181 -3.5369208 -3.811987 10.547833 -6.7667704 0.980263 6.5625973 0.13064928 -14.96784 -1.5889552 -1.5565468 -3.1461842 11.580462 2.4381335 4.073757 -6.9605246 -7.578525 -1.1081585 -12.529458 -5.8321958 3.6293557 -13.234951 14.601464 6.5267305 -6.6864176 -3.0168517 -3.3926623 -2.2891738 8.51694 -3.2707024 4.6461453 -3.8078997 6.2199244 6.4916134 -2.3649426 -1.1202092 8.350032 -1.6796759 -3.9068882 0.43808758 8.552892 -3.9026973 -5.0497704 4.491909 3.030714 2.4381785 14.982813 3.8481355 -0.47331083 -3.8424428 -10.49643 2.3705912 3.046947 -0.66272044 -0.44980818 -1.8967837 -0.3326129 -9.078773 3.6464074 6.885256 2.0818436 3.887707 6.055258 -3.0052218 7.6198535 5.8305235 0.9277008 6.225081 3.2626753 4.7768188 9.349604 3.8409164 -1.9385495 -0.95787346 -4.1864376 -0.8249705 4.7016315 -12.847983 -9.562395 -2.8182569 -13.336512 -3.041298 4.013925 -7.076615 -2.7399604 -1.514244 -3.5746338 6.1702714 -2.6905816 -2.361297 1.1926811 1.8593565 4.515636 0.7347678 3.9461145 0.9476613 6.024144 -10.341075 -7.8324327 -1.3068112 -0.39747477 -5.649268 5.3533096 3.5220337 -5.289834 3.4106755 11.906459 6.8184958 4.713529 4.6202626 -7.262433 3.1836116 7.899348 -10.096183 1.894538 -7.1289983 -0.87644184 -5.308546 -6.6776547 3.3781154 -8.589637 0.640893 -1.6277448 1.9863985 6.340188 2.3532193 0.6239609 1.3464352 3.76915 8.89596 12.488908 -5.7102714 5.0561385 0.48781472 -5.9014444 -3.3200986 -9.549577 -5.80737 -5.015373 3.725898 5.940309 -4.819422 -0.5263015 -1.115691 4.263282 -4.138245 7.174294 -1.5524019 11.98146 -6.4987617 -0.831861 -8.740552 1.0328391 -0.24345776 3.3596516 4.1775994	(6R)-5,10-methylenetetrahydrofolate(2-) is a 5,10-methylenetetrahydrofolate(2-). It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6R)-5,10-methylenetetrahydrofolic acid.
135696843	9.487984 19.303734 3.7767267 -0.77858055 5.194104 -21.911642 -0.13604243 15.842245 12.759659 6.749596 13.45279 -10.648597 -6.539494 13.103383 3.0558183 -9.026384 1.293284 -0.2724954 -24.012411 10.543059 -17.571135 -14.737365 -18.00725 -5.0090284 -15.499782 2.8026664 -3.2482595 9.986998 -4.5774126 -9.733265 -2.5186024 -0.7961559 2.782826 8.039662 18.497673 3.6968958 3.7831414 11.180054 -1.1113521 -3.6845517 -11.246268 3.5589828 -4.6052084 -9.266756 -10.975951 4.449234 7.9631934 -1.0931656 -2.1294653 -1.8209554 21.398455 -6.812213 10.950245 8.020026 15.695068 -7.2522364 -2.020194 -6.1552873 -15.058321 -7.847009 5.7371097 -5.2834673 4.9698744 6.9300294 -1.2575474 2.2920926 5.230153 2.3934665 6.720886 -2.5365844 2.4925551 5.367509 -17.324678 2.9278443 -1.5009485 0.61732566 -17.917498 8.502441 4.8775373 3.8588622 -3.443347 -12.513066 -1.4367725 -0.19881874 -3.5722983 -0.017010048 15.796711 9.079956 10.152121 -5.8799734 -3.8997674 -1.2667499 3.71861 -2.834071 -11.707255 2.3818178 15.995864 -3.1180918 7.2323756 0.053365096 9.687659 6.0594554 -13.058889 -1.4093177 -1.5444326 -4.956068 4.584993 -4.6594434 7.8819046 14.609965 -15.017819 -4.456918 -3.8249457 -0.5332984 20.474928 2.9052165 -1.4715707 -6.250557 14.902675 6.426641 18.590706 -2.4029071 -28.786663 0.6114916 9.790541 -18.16237 23.346746 12.899001 0.5422967 15.571982 6.7386465 2.7350035 -15.951515 12.919726 23.164171 3.8839724 16.851137 -0.8385534 17.978455 13.379834 3.299379 -5.2312355 -0.6352817 11.5388 21.358273 -10.175624 0.49398148 24.610113 -14.925257 1.3934356 13.873301 6.09335 -24.499693 -6.2783203 -0.07044102 6.0086637 17.194801 15.976898 12.912962 -6.103213 -6.1718526 4.1373115 -20.927359 -5.0348063 6.639663 -14.276974 22.368187 5.651674 -15.635417 -2.2017412 9.379596 9.284341 10.99834 -9.742378 -1.2564542 -6.204152 16.49276 5.3510027 15.348359 1.4562232 -6.470189 3.4263442 -4.720158 -6.8054156 4.5482254 -5.0679455 2.052023 -2.8380585 3.3622365 -5.386924 10.320334 11.728455 2.9075484 0.12641323 -11.225432 2.5254383 3.5201805 -6.7296867 -9.667675 -1.4799606 -9.986996 -9.765398 10.786953 16.304934 9.107848 8.225686 0.43585834 -2.0126152 12.901464 14.114228 1.0887921 0.16881794 -4.134613 6.936471 -5.2204647 4.910107 3.3293338 6.9190297 11.324741 -0.26989546 -6.2501674 -15.050924 -6.0601463 4.0048304 -7.8319592 -14.431828 -2.043236 -6.9955225 1.8618131 -5.0289907 -3.8150113 11.101618 0.6737187 -1.1329929 -0.8834771 -2.654303 15.386707 -7.4730816 -0.9257265 -4.34563 6.198227 -5.053742 -3.0695343 -7.533687 12.760715 -1.2831613 1.8166392 -1.3972647 3.38111 -2.8923209 6.866799 3.4849625 5.6540112 1.3064454 1.8337896 10.24749 -2.183747 -16.47733 -3.92544 -1.8858122 -1.0912803 -2.6964812 0.6260463 -1.0026344 5.867066 -5.213736 -0.9511558 1.6869031 3.4394667 -2.988199 1.2040532 9.328822 11.631894 -8.470023 18.723972 7.025911 5.547652 -16.021086 0.7780873 5.865533 9.44327 -12.316559 -10.66815 -1.1866024 8.194417 -12.025442 0.39085284 -9.52002 1.9982667 -5.040766 8.1761055 0.16981575 10.03775 -7.898252 4.7624617 -7.630081 -9.851567 6.4415894 3.2206073 7.7879424	Guanosine 3'-diphosphate 5'-triphosphate(7-) is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
25010757	-0.3497376 0.45161268 -0.07918084 -0.6613814 1.4299128 -1.496689 -1.6473036 0.032908767 -3.1377156 3.6786263 1.8040438 -3.1014006 1.5505536 0.85523856 1.5960631 -0.26660904 1.2433487 -0.49210855 -4.7464366 1.2577672 -1.7865577 -0.49291712 -1.0492016 -5.0705457 -1.2539885 2.9104016 -0.025087297 4.4251976 -2.8051004 -3.1564195 -1.5964818 -0.3630674 0.06536616 3.4500787 3.115527 1.5490379 -3.9404504 3.789118 0.62046564 2.5709584 0.36854434 -2.4345102 -0.75440437 2.800581 -2.9398127 -0.50890845 1.0438771 -0.5171094 -0.77499855 1.5414695 1.6791041 0.056277752 2.6112304 1.9656063 3.0158122 -2.0285664 -0.89544535 0.76383257 0.08590758 -1.495803 -0.614589 -3.912367 0.7751815 4.7579427 0.05803901 0.029823154 -0.93420815 0.2131568 -1.182486 -0.3696784 1.059022 0.37089998 -2.6463387 1.1458104 -0.79452246 -0.43473879 -2.0510504 -0.33967084 0.6652556 -0.06316007 -2.2764528 0.290598 -0.6747876 3.7148228 -0.08805276 -0.7512324 -0.4373679 0.32939243 2.4748678 -1.253734 -0.10377455 2.612454 1.7552176 0.81700945 -0.14680573 -1.4294063 -0.45912066 -1.5494634 2.0153377 2.206921 0.9159962 2.4236388 -0.6752158 0.35981402 -0.5822062 0.9909948 0.9627568 1.2875181 1.0234698 3.627846 -2.3342454 1.4649487 -4.0752587 -1.1011614 -1.2782238 -1.7396749 -0.6303733 0.7728122 2.2308755 3.049047 2.413147 1.2693434 -0.061349314 -0.5983288 2.1134157 -3.954546 3.5324063 2.74261 -0.84630543 2.61665 2.907217 -1.9214739 -1.0048975 2.7614439 -0.05015555 -1.9668176 0.09102834 -0.20020466 3.5566216 1.1308758 -2.241233 0.18682605 1.4189922 2.8864307 4.8677883 -2.7452528 -1.5841004 3.4563684 -4.580071 0.39415833 -0.33500257 -0.5926424 -1.9846569 1.1237898 -1.1272242 -0.52719736 -0.54601336 2.8409176 4.8007574 -1.475987 -4.3762846 1.5914094 -1.417569 -2.1452727 2.9586027 0.28799072 1.6487159 3.9648752 -1.0236417 1.0484692 -0.095688164 2.1956608 -0.45029396 0.6020762 0.17372581 -0.4744246 5.1754074 1.7437718 -3.4264007 -3.862935 1.3840463 0.00088199973 -0.4637034 -0.8901963 2.9491951 1.803837 -2.4597857 -2.1453338 1.794991 2.240062 2.7684004 3.1678808 -0.08148338 -1.4254253 -1.7039846 1.9617337 -0.13082547 0.82580274 2.8989542 -0.76362056 -1.6352035 -2.0648527 1.376544 1.1654058 -0.6429918 -1.9433635 -0.05409897 -0.8406867 1.5734955 -0.85954666 -2.7270725 1.6151876 2.207427 -1.9938083 2.25248 1.1636881 -1.8421901 0.28066957 1.8237114 -1.6651815 -1.1753944 1.5117487 -0.6277563 1.0576608 -6.7903647 1.4555317 -0.36993214 -1.4754953 -1.5098298 1.6398156 0.7409404 0.8098892 -1.4901404 -1.3492919 -0.32421878 0.5456986 1.8907269 -0.7739734 -0.56884956 -0.52503353 0.8493914 -1.3626935 2.3220694 -1.3812969 -0.16129479 0.546861 2.6795466 -2.1514037 -1.2320051 3.3446925 1.6990069 0.27391645 0.012810927 1.471365 0.23165442 -0.29378834 3.5624912 -4.4423976 -2.3015554 -1.2672769 1.5685189 -2.251374 -3.6421723 -3.0864816 0.37932274 0.7650368 2.4625175 -0.028025582 3.9534626 0.2652883 -2.0713544 -1.9815755 2.1883159 3.5282056 1.2218856 1.2763317 -0.015299201 -0.20427877 1.7399808 -2.89253 -2.5855157 -1.288924 -2.3125072 0.17670538 3.3819563 1.1635435 1.2194284 0.034578025 2.4286427 2.6170468 3.4372683 0.8260971 1.3667976 -0.58188486 1.5357593 -0.99013984 1.3166072 1.8883278 2.0719798 -0.17919621	(E)-5-(methylsulfanyl)pentanal oxime is a 5-(methylsulfanyl)pentanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 5-(methylsulfanyl)pentanal oxime.
439529	2.3495405 6.1347804 -1.2066866 -3.9826205 -6.972621 -6.889509 -4.911768 0.5615296 2.055342 7.1790013 7.5298147 -6.9983253 -3.8082669 7.317091 2.6115282 -4.8962646 12.599091 -2.2755013 -15.608065 5.3158884 -3.487296 -16.553627 -8.671342 -1.4815073 -7.005456 3.2403598 -0.78909504 13.519076 -2.6330607 -10.402842 0.48073032 -2.263569 0.6266495 8.246586 10.765408 2.8025067 -1.9640728 7.500167 -4.1722736 0.5868274 -6.7248845 6.3087354 11.465194 -7.0461917 -4.847605 -3.9136653 1.2876135 0.46375683 -3.2221968 7.2656 7.838487 -4.1210666 7.3111205 3.9523146 2.3529246 10.274123 -4.223191 4.9669447 -2.4657207 -2.0424285 8.6333475 -8.454225 -1.5980355 15.021832 -4.972981 -2.3702412 6.6683664 5.445466 3.3641782 -2.5236173 -5.3363557 3.8402646 -9.250204 -1.1501406 3.4008088 -4.3968377 -3.3376303 13.9028 4.0922785 8.479923 -2.2609105 -4.8336816 -0.091514885 7.5598536 2.5525477 -4.9064374 2.534981 -2.848837 12.558604 -3.881723 2.3915486 -3.899501 -2.775299 2.2776105 -1.1024336 6.1693625 1.7210739 4.696225 -6.5763564 -4.1799817 1.6911752 -11.418665 -9.821742 -2.4057112 8.7428 6.5454297 -3.9566672 -8.328874 -2.292717 7.0503983 -6.649208 3.2797363 -1.3087316 -3.8487186 10.731155 -6.109698 -0.29255044 -1.7979113 4.448792 12.064062 2.931075 2.5101225 -7.0763826 -2.3010247 10.730377 -14.635346 11.524103 6.8679194 -3.8095248 8.978636 3.171049 1.374824 -10.310418 7.571731 15.633091 3.2875729 3.0097797 1.7806803 14.104654 9.522849 -5.5615587 -1.7220935 -0.111189246 6.2565737 9.240312 -11.873177 -8.963779 8.047985 -7.3521233 -1.3952143 -0.1056544 -2.6116734 -12.7814865 3.509401 4.3597484 -0.63716215 9.997161 6.6717315 9.923316 -9.034991 -8.353245 1.7698236 -5.160858 -6.0135307 -5.939568 -0.28932732 19.713375 5.8705654 -11.435503 -4.218514 2.849655 7.5568566 3.7875845 -0.15074107 -5.1213307 -3.560302 4.6722074 9.33052 -3.9602225 0.50900155 -3.145494 0.62684923 -13.641182 0.63810015 4.615066 2.7332375 -8.184588 4.5029845 3.996222 2.0439396 9.291804 4.380725 2.8697448 -2.8826458 4.17488 0.5664816 13.711446 1.4642566 1.9021053 1.8640956 -1.6369965 -0.9357484 4.8875227 14.931971 2.0421193 1.2224152 7.3136353 -1.2304252 4.7719965 6.3710346 2.0535433 1.1034099 -3.6912954 -10.704975 6.654858 1.4571576 -3.318085 -0.9833917 3.305817 2.6489053 4.594399 -8.281724 -6.9282746 2.9757097 -6.950984 -6.9809504 -0.103963256 3.8447368 0.49580687 5.638194 2.132676 4.557684 3.2306552 -2.3231103 -0.97492784 -0.3514639 4.491674 1.8665113 -6.709539 -10.717128 -1.9420509 -0.8795312 -10.591092 3.2289753 -2.482678 -5.925518 -0.18438563 3.6317859 -7.561488 -5.6717734 6.4738336 3.0105057 -4.959808 1.0253679 0.2859836 6.9308677 6.878666 -4.9188347 -0.40990663 -3.0370438 -7.6059856 -2.639514 -3.5282404 4.382211 -4.5971212 -5.287629 1.2239692 -1.6731764 5.642212 -3.2425532 1.0753967 -2.498297 -1.4561661 10.559225 12.157136 2.522872 -1.9830483 3.898824 -3.66631 -2.4756136 -13.479581 -3.7351153 -0.008343875 4.815664 4.653199 -7.722044 -10.950046 2.2310185 14.914395 4.886268 9.144993 -5.138223 19.15656 0.8671811 -4.2250338 -16.657812 4.062403 -3.885318 5.4188313 10.140544	Limonoic acid is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).
18942321	-1.271724 2.9141426 -3.9017267 -0.89811105 0.023796186 -4.9880743 -4.989299 3.037694 1.2362123 0.38709447 3.448905 -5.6121855 -1.7590282 8.054452 1.882174 -1.4728332 6.0219846 -0.66258496 -9.943667 4.5375156 -5.0342774 -5.5807266 0.9125276 -3.922204 -0.028690055 -1.0929589 0.7066451 4.4072556 -0.20311119 -2.1148717 -0.78070664 -0.7983887 3.9495556 5.5823765 0.45078588 3.8043017 4.0351105 1.7679954 0.18878391 -1.0125563 -1.8541455 1.4501917 -0.149468 -6.495541 -0.6683364 -1.2775055 4.4824934 -3.468185 1.4377787 3.65455 4.345906 1.9014953 2.3875682 4.495537 -2.0535698 2.059659 -3.1617966 -4.8428717 -2.0042624 -2.1029663 0.36785263 -1.5269212 -0.7204395 0.6657115 -1.3329039 0.65816 3.1081505 3.1150968 1.2450402 3.57911 1.9535278 -0.55825615 -0.78416026 -0.7513367 -3.3418682 -3.3370533 -2.1703036 6.8033385 8.435739 4.955331 1.5415761 -4.4579654 -0.092641726 -0.050111726 1.3230741 -1.9258522 -1.6347002 0.5214425 7.793668 -2.4508445 -3.6978004 -5.657292 -0.091780245 -0.5827995 0.0087908935 1.3526143 2.9567027 -1.2991078 -4.235197 1.6311185 0.50208795 -5.7508855 -4.684479 -2.3127341 2.0240731 2.5374153 0.5319172 -0.23606983 0.7277541 -0.7134025 -3.5905993 0.8134804 -0.6022542 -0.69818884 3.3988757 -3.9316826 -0.9495834 0.11785801 2.128787 5.9368286 4.800319 -2.6175582 -5.2078757 -2.967064 3.9131203 -3.1214583 6.197547 4.2653956 -3.0146306 1.9784005 4.293257 0.8539618 -8.10851 2.7587433 10.062807 4.1435614 -0.7422032 -3.546631 3.0522168 6.873843 -1.3760303 -1.4596701 -1.6051527 5.025475 6.9215164 -6.780118 -2.8252347 2.14742 -5.288098 -0.27818552 4.0870814 -2.8923945 -8.612096 2.8623495 -2.1385298 -0.15135488 7.1865582 2.0288057 -0.56471235 -5.4769855 -1.823797 -0.53648096 -1.0873723 -2.3735712 4.4448833 -4.934329 8.58184 1.2449456 -2.8804452 -2.8068993 -0.4474279 0.16265818 7.7840858 -2.0648568 2.92149 -1.7575073 4.7470503 0.17363444 -1.6917002 2.59872 5.479781 -1.3654304 -5.450525 -2.1983552 4.38499 -0.089229554 -5.8395066 2.7337418 2.2713168 1.6401802 6.1894126 -0.31018138 -0.036732137 -1.1970087 -3.8811665 -2.7526286 2.747661 -1.6595634 -2.4469166 -0.37858889 0.26250377 -3.5963323 0.3425076 3.151123 -2.8578227 0.6868874 -0.18645114 -2.4157116 5.0868816 2.2666898 -2.96996 5.7270823 1.6729324 1.0957985 6.260797 0.6860871 -2.550111 2.4562464 -3.250613 -2.0034935 1.6213231 -4.443513 -6.585616 -1.1472389 -4.874404 -1.0966669 4.2449207 -1.0713519 2.8515177 -3.8672879 4.0217257 8.608715 1.5268658 -1.9981259 -2.4939747 1.3157616 -1.0934924 2.4997923 0.8896269 -1.7440461 1.1447186 -4.664287 -5.664445 3.729707 1.5441598 -2.1753395 4.8635917 2.405425 -4.269511 0.13567998 3.1285949 4.4022264 4.3711076 -0.46469313 -5.515686 -0.6524874 4.1443048 -5.081588 3.7089279 -5.7318425 -1.3385051 -3.2311568 -2.2070715 4.464631 -6.457492 -0.9756411 0.34172446 -0.07965504 0.68118095 1.9678516 5.0673575 -0.8325236 2.172618 7.950274 8.725715 -1.8785415 2.3654473 3.2293837 0.033889145 -1.219384 -7.413947 -1.8570088 -3.1863735 5.0180974 3.4112065 -3.1681075 0.5142228 -1.7569361 3.0610394 0.611638 2.5061393 -0.42504984 6.404872 -2.0161135 1.5706403 -6.2294993 2.3164923 0.78405464 2.2177324 3.9634874	Pacific blue is a hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a monocarboxylic acid.
71627192	9.176519 27.437994 5.843918 -11.474466 5.370394 -29.427347 -8.461069 15.722181 -4.9044952 20.539759 28.05901 -19.80345 3.9694955 9.676453 7.872467 -10.942886 12.992849 6.3481464 -43.787727 16.641666 -18.989119 -18.886368 -17.614834 -25.134706 -21.060286 13.124521 6.320022 29.023905 -11.572147 -19.389606 -0.021619387 -6.3018208 -0.4141158 19.092236 32.333122 15.498748 3.5590014 28.980223 0.28520626 9.448546 -9.995181 -9.277439 -7.36466 -9.114159 -27.556435 2.9856493 6.911536 1.9360509 -5.792302 14.636395 28.899387 5.9594464 19.639832 17.223766 20.999416 -11.142311 0.28798047 0.36914688 -7.120363 -17.1067 4.578307 -21.872337 9.691554 28.709566 -1.8143802 0.012971945 7.478468 2.1749344 10.568218 -6.7977324 5.4786515 5.0050387 -24.179613 11.206248 -1.0857596 6.6455274 -21.257256 17.989147 10.34206 8.918431 -12.128197 -8.542408 2.133106 20.7768 4.942369 -3.173999 10.02989 5.5167007 26.758291 -19.939203 -1.9045278 1.9897891 17.059818 0.9993657 -8.896143 -2.1973453 13.595717 -2.0034413 7.6253448 7.82212 14.639971 10.044786 -17.514841 -2.9040885 -9.942008 3.6095853 0.88748944 0.66027796 12.940059 29.858992 -22.238499 -2.286898 -24.16537 -7.77508 12.587835 0.042541713 -11.203009 10.633118 19.397533 22.985804 31.958302 -1.038196 -21.035547 0.11692585 21.669456 -41.52337 38.326385 28.985304 -9.493248 32.24224 23.350916 -8.215292 -22.365885 22.448418 35.5839 -4.3505306 12.108737 0.2997476 38.5406 21.248774 -4.2552805 -5.2510056 8.011146 21.328978 35.854374 -38.297047 -11.111044 36.445656 -31.804653 2.6167884 15.508925 -1.8354357 -33.34035 6.2315536 -11.225972 8.240664 19.43911 29.301176 38.91649 -15.908688 -25.103455 7.4703317 -23.56171 -14.811005 18.962389 -9.142733 31.389011 23.09742 -18.962404 3.8166425 6.5599275 18.739895 12.342968 -2.2799652 1.6985266 -3.484332 36.85632 11.894223 -9.95361 -9.013007 2.2674687 0.4911239 -11.380006 -2.3218048 23.783386 4.2611365 -6.6887255 -6.346587 7.12263 5.816182 17.48559 22.213333 4.8197603 -6.7932024 -2.1735795 13.88009 9.56042 1.4210793 3.9507513 0.906917 -8.997765 -8.543488 14.849644 14.760129 7.2001643 -3.3347843 3.2135875 -9.08818 14.333278 9.854257 0.08763629 7.4140916 9.424464 -7.2082653 5.621806 8.345884 -4.5202384 -0.06922805 18.67815 -6.3026233 -7.9453797 3.295526 -15.080721 11.913449 -33.732265 -3.589287 -14.99876 -0.27373528 -4.098937 3.876312 5.753479 13.941268 -8.7179 -11.505206 2.0013711 2.6251128 28.626734 -6.9262476 -12.971349 -11.494016 3.2878902 -1.446337 0.12327561 -7.4133797 10.929261 3.0294466 -1.03704 -8.509976 -8.205421 12.650494 24.046444 10.115877 3.3655355 2.3858125 2.1397266 1.983873 14.845457 -22.946892 -15.51551 -9.750696 1.6749918 -15.205659 -8.828903 -7.1516685 8.908274 -2.136479 15.984229 -2.1716292 17.731989 -9.5587015 -6.538944 3.7142663 12.7796135 0.68375444 18.402473 20.141636 -5.1922736 -11.17524 8.668918 -3.2439268 -6.150175 1.2134523 -11.41142 2.8832242 19.272175 -0.661206 2.2912116 -11.929243 16.314703 2.5096614 18.697144 -2.8149567 19.375069 -6.4747195 7.751705 -18.029383 1.8155478 9.203159 7.282687 9.378818	(11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosapentaenoyl-CoA(4-).
19707	0.5465252 1.1301494 0.21645065 -1.2893904 -1.388586 -1.5567181 -0.66911936 1.1284583 -1.5357519 1.7228272 1.8222826 -2.2464669 0.7068731 -1.403965 -0.77469814 -2.0014384 0.87713975 -0.20779736 -2.6274416 0.16365895 -1.1075408 -2.4291196 -0.34909734 -2.3318849 -0.7321852 0.2827871 1.1778858 2.1491742 -1.4554778 -2.872026 -0.48276636 -1.931245 -0.053123556 2.1891007 1.0504854 1.7539079 -0.20090061 2.1962378 0.7078864 3.098775 -0.41749072 0.60360545 0.27807245 -1.0163487 -2.5249527 0.7145935 -0.04618022 0.7594289 -0.31952414 1.5994918 2.2036557 0.30390918 0.9490844 2.1747992 1.3939689 0.05351764 0.88688385 -1.255402 0.028298564 -0.7506264 0.1541042 -1.9658599 1.1674132 2.539795 -1.3867971 1.1142178 1.2261019 -0.41221723 1.1688849 0.60011035 0.8408837 1.0935825 -3.2353904 0.23246229 -0.46590775 -0.8496711 -1.7210498 0.02170986 0.70594376 0.6760413 -1.7496091 -1.5021269 -0.5608129 2.177494 1.4728343 -1.0575063 0.29307708 0.5071383 1.7421143 -0.608522 -0.042440563 1.6052635 0.536469 1.8139849 -0.47818625 0.75225717 1.8839363 -0.54728717 0.24446473 -0.9095942 1.1028211 -0.12513041 -1.4128348 -0.9302249 -1.786878 0.478054 -0.68177223 -0.6124148 -0.066164985 2.2485375 -0.7130431 -0.34706432 -2.90498 -0.38309973 0.11069594 0.016682118 0.8424305 2.123852 1.097689 1.6661038 0.9767788 0.30705926 -0.3153744 -0.7352523 0.14979805 -2.3068068 3.0148575 2.5162978 0.4775856 1.9100277 2.7072492 0.099254295 -3.314195 2.0944457 2.0767217 0.14009376 0.39356294 1.0981909 5.002438 1.8453767 -0.997211 -0.34678334 -1.2479656 2.1077962 2.8587475 -4.5094857 -0.9915855 1.7662019 -1.0895145 1.0123613 -0.53296524 0.08848072 -3.1233518 0.4361651 0.42447445 -0.19660886 2.5075414 1.7834123 3.4632776 -1.2752872 -4.34173 0.84849185 -0.91645145 -2.3916779 0.9754322 -1.518279 2.5430398 2.40524 -3.2477498 1.0460571 0.97377306 3.0169964 0.57292324 1.3109032 -0.5524368 -0.3371998 3.5767019 3.4689412 -1.8008318 -3.168061 1.0071322 -0.14375022 -2.345437 1.3081677 1.5896655 0.48241067 -2.2622263 1.0439045 0.15874468 0.825176 1.4297129 2.930182 1.2232563 -0.6108407 -0.20007966 0.026915878 1.836799 1.389948 0.6368392 0.25071046 -2.0399163 -0.7092773 0.4355765 2.3496234 -1.0849571 -0.67127633 1.0493884 0.79916656 1.1294987 1.8109009 -0.24558468 -0.05888907 1.2052442 -1.4119042 1.7743676 0.18225057 -1.9312183 -1.256936 1.599267 -0.08142835 -0.36918727 2.8219826 -2.3808622 1.5164387 -3.6201854 1.3770298 -0.54524165 1.2174618 -1.9134234 0.8272544 0.9333126 0.88873255 -2.1563942 -2.0730672 0.9781492 1.2599319 1.7072217 -0.9672037 -1.5047836 -0.8293087 0.4603051 1.0670758 0.68185943 -0.16823885 0.17840536 -1.5926151 0.70168835 0.58379656 -1.6101543 0.5276757 2.012714 0.450378 -0.7250434 0.46060014 0.010861248 -0.37549326 1.7058117 -0.42231593 -0.37138268 -1.4036702 0.5292477 -2.435875 -1.1869062 -1.1205155 0.38119644 1.2135286 0.47176704 -0.38619313 1.871335 -1.3813976 -0.5829436 -0.6314142 1.5972109 1.827082 0.62666416 0.109997556 -0.93654245 -0.04040017 0.3956218 -0.0032603145 -2.2314293 1.1604311 0.13327378 -0.49902886 1.4214602 -0.0069353282 0.7303177 -0.19766182 1.3034213 0.6033539 3.6277757 0.36035597 1.8870965 -1.0857278 0.10959171 -2.8526535 0.68646735 -0.16341186 1.3327389 1.4494251	Hexane-2,3-dione is an alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively. It has a role as a metabolite.
5281703	-3.3563168 3.060456 -1.7408084 -2.1200306 0.03200503 -7.119102 -6.645377 2.2224677 -1.3125355 1.1606802 7.474331 -7.3395343 -0.08993445 12.030546 7.041662 -1.0458491 5.0673 0.24735332 -11.673552 5.496889 -3.8802762 -3.6528852 0.9568001 -4.499521 1.4195753 -1.3884876 -2.2477913 7.43426 -2.5633824 -2.7777264 -0.83181787 -1.3943969 4.2965727 3.5794547 0.5019929 4.619119 1.3643442 1.3920835 1.643148 -2.042039 -1.4855025 2.201027 -1.0178573 -6.351485 1.5510913 -3.0682669 8.73676 -4.9533997 2.3356273 6.36449 6.7249384 -0.684467 2.911716 3.9979687 -2.0876043 1.4986141 -5.9347754 -4.829656 -4.9271936 -1.4985076 -2.221637 -2.5026689 -2.0483682 2.0936916 0.24460784 -0.5347592 0.4543566 1.9956883 -0.7739307 4.808297 2.8420725 -0.8231993 -1.2314389 1.2331858 -2.5379658 -3.4390218 -6.363882 10.7793455 6.653346 7.6494064 0.6425346 -4.4278345 1.1871126 -0.019355543 -0.07205777 -1.2369288 -0.0791733 -3.6924307 10.058256 -3.1728039 -1.8402656 -7.419476 0.42518228 -0.4087441 2.4537923 1.4983888 0.8161668 0.5885251 -4.2707067 -0.21828182 -1.3947065 -6.566916 -6.224394 -2.5556953 4.5474715 2.2022803 0.39820892 -4.9749107 3.004191 -1.300884 -4.136826 -2.6034098 -3.7422476 -0.5851944 7.512465 -4.0310307 1.0393919 -1.634152 2.8447049 5.9994254 3.8770356 0.38034812 -4.9153514 -2.4124372 8.272518 -6.7377577 4.198597 5.031791 -4.5085874 1.2328362 3.3799434 1.5871968 -7.808125 1.3325917 9.780134 5.562481 -2.7240045 -4.5480304 1.8556203 7.574798 -3.2245488 -2.3399765 -2.1729233 5.57995 11.198246 -5.825514 -0.6435593 0.3311746 -5.988499 0.13299948 9.412979 -4.1914144 -14.227648 3.1158826 -4.371122 2.6608136 5.0572186 0.51592416 0.027670056 -8.502961 -2.8748252 0.866924 -2.119363 -3.5100012 9.8574095 -3.253849 10.989527 5.2127438 -2.6666372 -4.2692986 0.48290825 1.9814502 6.141128 -1.9770972 2.6795766 -2.0714977 4.7577367 0.43458754 -4.8137684 2.06299 5.5921574 -1.7364194 -7.9321423 -2.9216137 3.4316573 -1.6108062 -6.9325457 4.4242043 -0.318017 1.3871658 4.7984037 -1.8935673 0.37403065 -0.608568 -6.990172 -1.4273653 3.4040341 -2.0635264 -2.219657 -1.8510458 1.3879501 -8.552242 1.6968045 3.0011656 -1.0905521 -0.24717745 -0.6297083 -2.2044039 5.0332894 2.2749803 -2.4946198 6.810738 0.4310252 0.5026023 3.905895 1.3656658 -1.7216123 5.9072695 -1.3388636 -3.7708242 2.1953773 -9.033776 -4.8282866 -2.8832781 -6.605126 -1.2974238 8.48124 -3.2909517 2.1413605 -5.482762 4.134439 9.46384 3.215054 -1.8403796 -3.883108 -0.8897577 -2.643929 0.69951975 -0.31274965 -2.6916125 0.2542282 -6.598999 -5.838595 -0.433769 1.7059493 -2.0214067 4.3640394 -0.94692314 -3.4308414 2.042551 0.59779435 6.279926 5.2972636 -0.5232928 -3.9339354 -0.6082948 3.1173418 -6.0991673 1.4679397 -6.7603383 -0.6100224 -4.2317295 -5.89104 4.83506 -7.402682 -0.724481 -2.3506427 0.7875482 0.8026148 5.990699 4.7473283 -3.8585424 0.26125044 10.595804 9.785654 -2.1363275 5.2215104 5.3427644 2.4997091 -1.5132899 -9.221199 -7.1817493 -6.329102 7.3942986 5.745313 -4.2968607 4.243704 -0.16787356 6.8747416 1.4665527 0.69366485 0.95929843 7.005166 -2.6989212 2.8804832 -3.3142793 1.2902396 -1.7371024 1.5526673 4.595269	Wogonin is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has a role as a cyclooxygenase 2 inhibitor, an antineoplastic agent, an angiogenesis inhibitor and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is a conjugate acid of a wogonin(1-).
51351800	-3.7739947 8.270003 2.6389964 -3.3150785 -4.2605047 -18.873638 1.6970742 -0.59109455 8.482609 4.6874933 2.634252 -5.0518055 -6.667712 1.6027193 2.2167742 0.40854928 5.610621 -7.586348 -21.081202 11.107025 -6.143218 -19.395668 -11.679631 -6.271756 -5.852007 3.1996284 6.1882973 7.661946 1.0658444 -9.071859 3.6886275 -6.3480763 1.2912481 10.028387 13.418805 4.0227785 -5.188809 10.455816 0.8869575 1.8467952 -9.992651 7.072265 2.4636478 -0.5776706 -5.2776895 -0.11203997 -0.69592386 7.527595 -5.6817584 17.947773 9.955872 -1.9863892 9.299608 4.919545 12.559861 1.9125779 -0.7314091 13.444081 -2.4424834 -3.3250606 8.33044 -8.2171755 4.4964743 9.743727 -8.409432 0.14813927 8.898861 3.1352413 0.1103103 -5.607567 1.8156753 4.9399996 -14.098599 1.5428436 -0.63667953 -4.2428937 -14.658029 8.99886 2.3504224 4.0622396 -12.1492405 -9.118444 -5.0932055 4.7163334 7.1550946 -6.5670223 7.70608 3.3970404 10.831461 -0.6753051 -1.1595441 -0.8215323 0.038936123 7.599908 -2.4563112 3.2912579 9.269038 0.8814229 -3.825647 -4.530041 10.673276 -2.06754 -14.211066 -4.263587 7.164036 0.33160383 -6.138766 2.7151196 0.7867737 8.144349 -7.867648 1.8445582 -0.51611006 -0.7918258 14.149818 -9.005846 -4.1746073 7.697324 9.67136 7.958197 5.1736984 3.3493626 -10.514541 -4.142594 8.961287 -14.759843 14.805358 12.553566 -10.6953535 9.0102 0.8285601 8.910562 -17.865593 15.609661 20.927557 0.089025185 1.7106287 -2.3741682 22.504793 12.053723 -5.158924 -1.8412709 1.5346334 7.062628 19.532972 -13.718891 -6.935633 15.613531 -9.334575 0.5312463 2.9732993 5.4717636 -13.277767 5.325956 4.7609053 3.6863036 18.326931 10.644312 18.677225 -5.647241 -18.028534 -1.6042988 -10.263799 -1.9845761 3.1337717 -3.8346927 24.553549 6.94638 -12.898003 1.3937132 6.7261424 10.5330515 10.110108 -1.980917 -4.2757697 0.9674455 19.780693 17.64231 -5.274064 -3.5487835 -7.985303 -1.2251524 -11.882724 4.563229 2.8406577 -0.033400647 -0.19082287 -4.163633 5.55995 0.96456695 9.919777 6.534133 4.9364867 2.2350073 2.5632014 7.144978 6.808166 2.8916388 3.690819 0.7353037 -1.7291911 0.40276986 5.7065954 11.479794 4.9045033 -1.355154 2.5319471 -1.5527225 1.7867641 6.076437 5.8352003 -1.639337 -5.098921 -0.90562254 -1.1375751 8.054832 -5.1351495 -2.0779316 7.4390464 -2.7503164 0.43742585 3.1689978 -4.4895983 11.537441 -9.088658 -6.495024 -8.263355 7.5353923 -0.7948587 7.7594557 0.71496785 3.0931218 -0.43880832 -0.3514478 1.1870745 -0.3768366 7.0203247 0.71397424 -14.425464 -9.506597 -0.35101876 0.6774547 -1.731019 -3.0382648 8.542441 -0.67163134 -0.24775554 -4.9107246 -5.1410193 -0.86034346 7.1166406 4.165353 -4.7436604 7.3068542 3.4036849 5.5662 2.7217813 -11.019476 -4.198708 3.144957 -4.932027 -7.1348057 1.5825522 -0.8803656 1.4779112 -2.2338884 7.127428 5.1525593 11.568062 -5.516432 1.9711761 1.7224728 -0.7237204 2.5514996 13.844653 13.014322 -3.768612 -6.1393223 5.216885 6.0699534 -2.706838 1.2693919 4.1002855 1.6130095 9.724378 -8.108214 -5.923272 -0.8627827 11.19006 2.1221123 9.96287 -11.057516 19.46335 -5.047863 0.6797661 -19.383545 -3.8218765 -3.869976 9.625343 6.65668	N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine is an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-D-galactosamine in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has a role as an epitope. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-alpha-neuraminic acid.
9548563	4.8247476 13.26813 -9.243857 -9.981945 -8.277173 -2.097167 -16.275127 3.4063334 -5.9009056 6.827235 11.214947 -17.737448 8.590299 32.01368 8.448893 -9.613796 17.20876 -0.73284197 -18.195019 7.3867826 -4.697606 -5.0124373 -0.0137967765 -13.11983 -8.540429 2.9143295 -1.9092963 16.16207 -8.867785 -5.1767483 -4.53442 2.6516151 5.191897 13.398248 5.839547 7.847597 -0.24129519 11.4264145 1.8666512 1.3175646 1.0864671 -6.4356565 -0.95615315 -15.823897 -1.5285841 -6.0460267 8.007261 -11.045443 -0.6599388 7.2290707 10.001081 -4.613002 8.55056 15.243728 4.726139 8.835876 -1.2301254 -5.958303 -5.13378 -0.4754842 2.4689467 -7.8261333 -9.463991 11.206301 -1.5187435 -0.9518217 -0.7786266 9.1978 2.5187833 -0.7619013 11.012414 3.9548666 -13.870309 -4.928988 -5.0084987 -3.0845697 -9.692762 14.579786 19.958452 15.630338 2.8869376 -7.8810644 3.1078742 7.711028 3.6488514 0.7432623 -2.8107896 0.59076905 11.516799 -9.691949 -12.412091 0.51671445 6.4105434 -3.286438 -1.001697 6.4771376 6.193855 1.4954642 -4.7094235 5.2377977 6.173928 -23.22262 -14.555197 -6.782359 -3.64838 4.3820624 7.616545 -8.861726 5.906051 1.909106 -4.2796283 3.0954401 -14.751439 -7.2760987 0.9634658 -4.285393 2.0346022 -6.618072 4.38315 13.443475 13.84272 -5.9544044 -6.172492 -6.3243012 7.3309364 -14.774092 12.403343 -0.8029314 -5.29014 6.4692516 8.363805 -11.838733 -13.327053 -5.0941606 19.235275 6.473845 2.3475807 1.8878367 17.351896 12.3167305 -13.330573 -3.1362298 -6.004014 7.4195776 9.851834 -16.304903 -4.563059 3.5178432 -15.44705 6.863756 2.6789844 -6.178704 -32.43135 4.821293 -5.552881 -2.0363128 6.7216163 13.522981 8.190814 -13.53151 -3.283773 8.657542 -2.1618197 -9.5398445 10.65029 -1.7213352 5.316912 10.696444 4.700012 2.2705905 -3.242819 1.6887187 4.755202 -3.3107593 5.2327466 -5.401145 12.899467 3.139259 -0.44063938 6.183045 11.247563 -2.2495372 -8.03884 -10.012934 13.107956 -8.363741 -23.498528 10.491098 7.2291493 5.1935377 19.622314 9.475996 -0.5874093 -5.4543996 -5.7669635 -0.597734 5.647906 -9.579855 5.65964 -4.288772 -3.8729901 -7.3655744 6.4469495 4.151525 -12.269195 -3.5721948 -2.1408255 -8.328165 10.991107 5.7343082 -3.435237 22.860874 9.422888 0.010070786 13.659227 -2.4027593 0.9587145 4.7179313 5.0652313 0.8522764 3.788183 -10.2871475 -12.395608 4.0078073 -19.396942 -1.1445847 14.74827 -12.194961 4.327715 -12.057287 5.410956 14.152343 6.7947984 -21.813023 7.253015 3.2580378 8.075184 0.15139562 6.051098 -1.8188403 5.7230244 -4.5168214 -4.934554 -4.081825 -4.942518 -5.1993995 6.3032894 2.4701889 -2.276819 2.651765 4.4078345 9.950973 3.7873087 2.780312 -1.7882519 0.81809425 14.550387 -6.567859 -0.034486905 -17.483765 1.4905318 -9.955683 -9.8124485 5.8183618 -11.676093 10.873503 3.6713245 -1.1722213 -2.8264866 5.0344152 -5.8450584 5.444506 13.006486 13.909165 5.530678 -8.104463 6.4010735 15.087815 3.8487668 -9.728593 -19.508984 -5.4164834 -12.387987 5.218961 7.7380214 -4.2330627 2.7365477 -3.7389996 10.761813 -7.071394 4.9541006 3.8784306 13.85539 -4.7872877 3.31043 -7.8370366 5.221198 7.0833044 1.68792 7.174695	Magnesium protoporphyrin 13-monomethyl ester is a dicarboxylic acid monoester, a methyl ester and a magnesium porphyrin. It derives from a magnesium protoporphyrin. It is a conjugate acid of a magnesium protoporphyrin 13-monomethyl ester(1-).
5794484	4.5926023 8.90422 0.42224073 -12.064184 9.138354 -8.713025 -9.969246 11.058184 -16.918465 9.481376 15.231947 -18.023754 4.9900026 2.2023103 1.563519 -9.534922 -2.442839 9.345584 -16.498678 1.2271913 -10.620682 -4.8788238 0.8651801 -25.591133 -2.0151699 14.861674 -0.1555359 16.53875 -9.258705 -12.32211 1.3941891 -7.0611215 -0.14650093 9.053521 10.273446 10.191764 -6.1966114 24.500393 -2.7770386 9.259918 -4.7700963 -14.373107 0.48588428 -5.1653337 -13.689786 -0.5841519 1.830818 -1.0101225 -1.2176077 6.5404024 14.4805565 4.713398 9.337891 9.77144 4.333222 -13.232646 -1.129938 -6.2865224 -0.40070367 -3.3676627 -4.034806 -14.271236 -0.872826 19.188866 10.315961 4.180487 -6.231737 -5.0029902 0.91386735 -4.4760103 -1.2430772 -6.059208 -8.099904 9.63431 -4.9318094 -0.21823046 -3.7815611 12.710111 7.8825126 5.52178 -6.002613 -4.011033 1.6256151 9.130378 0.49533105 0.55974036 5.0955734 2.1126869 21.97556 -10.4771185 3.526841 5.9919424 9.768455 -3.6936789 1.9487481 -2.5462174 1.8027743 -1.0051587 3.9576628 14.321426 6.1084185 3.369836 -9.119807 0.6512655 -12.771938 12.045831 5.9998136 -1.1435483 7.7282567 16.38237 -9.014468 9.172257 -17.652765 -8.748251 6.8146353 -2.472003 2.3695707 9.368522 8.154026 20.515314 21.208752 2.6324153 -12.130137 -0.97744215 12.99603 -29.493006 13.597468 18.343126 4.429615 10.857852 21.64307 -12.84368 -11.413683 6.1434684 14.043156 0.67536694 6.170968 -2.5889657 18.058018 1.3190149 -13.017032 6.763339 3.7699516 6.2123046 21.440613 -25.233686 -9.088577 16.38884 -14.785832 3.242245 12.186341 -6.2029943 -16.786991 6.372971 -11.659234 3.4190476 7.175851 12.669411 23.71532 -6.6290565 -11.616677 3.4595315 -11.322017 -11.70042 18.487772 3.9580886 13.579164 18.736116 -6.613875 10.921746 7.988287 12.672305 1.5478625 3.564489 -1.3111116 -2.9292758 23.30934 4.536627 -26.222204 -18.557083 7.4792705 2.176073 -12.748746 -2.9562101 12.777684 5.3315253 -11.061298 2.6251965 5.160488 11.679261 11.525923 16.622751 -6.638441 0.5367267 -1.9933486 0.31032503 3.8791895 10.514608 9.246083 3.6829407 -5.884285 -10.925907 4.7709126 4.4899426 5.135481 -11.684755 2.4915872 -3.199737 4.5999146 0.14686684 -9.590819 6.457759 15.477747 -13.222641 5.2156405 -0.21822014 -11.999728 -0.13405617 11.092 -9.756753 -3.3299701 1.2450178 -14.466236 3.5793617 -29.645868 3.6954043 -3.502101 -3.2195973 -5.8257895 8.804806 2.3575306 9.077091 -5.901486 -8.5030575 -1.8198411 0.1995563 11.082019 0.27259544 -6.263071 2.895758 -2.3989346 -11.044415 3.0426767 -3.7548935 2.7731512 6.1724343 8.765252 -4.0696926 -10.285297 13.792976 8.315024 3.304789 2.853268 3.5362663 -0.04812284 -5.628675 11.395871 -12.697419 -12.486776 -14.126905 2.537428 -10.240159 -7.4469614 -5.552497 4.857861 1.4604614 0.6448979 -9.594065 12.207079 0.060559012 -7.523552 -8.424462 4.7569957 9.594704 3.6205547 13.289006 -4.723133 0.48596144 14.108009 -8.015425 -13.420971 -7.7180715 -7.931418 1.443477 13.608042 6.567238 9.4864435 -2.3465364 9.754063 11.062173 10.906558 6.90301 11.348244 0.7590274 9.702505 -14.3218355 11.598538 2.4640133 9.198787 10.135365	4-(4-dihexadecylaminostyryl)-N-methylpyridium is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dihexadecylamino)styryl substituent at the 4-position. It has a role as a fluorochrome. It is a pyridinium ion and a tertiary amine.
50900416	4.0069323 3.7097878 -2.2110484 -3.093002 -4.5125046 -3.3179958 -5.970049 -0.5939535 0.41949713 2.284137 7.9302044 -8.159385 0.2644171 11.852598 2.9262624 1.460735 8.027834 0.49491552 -6.8005486 4.269077 -3.9413404 -5.7968507 -5.827761 -1.9259583 -3.7168112 0.2314206 -1.9433317 11.87368 -1.1697768 -3.7793984 3.2850795 -1.3748608 0.23983866 5.3368196 6.516432 1.2179154 0.08764156 2.518651 -2.196211 -1.2021981 -4.84918 1.4897431 7.707994 -5.11461 0.93378043 -3.302264 5.2339416 -3.2873993 -1.6085801 3.5538623 6.2247844 -3.2938073 1.9491354 1.9410924 -1.361455 5.753781 -2.1406426 3.1870317 -1.8176005 -0.52551436 1.9870979 -5.4558144 -3.2997777 9.235326 -1.5204374 -1.9978378 2.5929878 4.251079 -0.13435511 -0.17559344 -2.0983813 0.90370625 -2.2801135 -2.4131193 2.1256912 -3.4469323 -2.3877318 11.225266 7.2691216 7.7799325 -0.7226111 -1.7471328 -0.2550191 6.5757213 1.909608 -5.351127 1.7863683 -5.025571 13.468221 -4.591071 0.8253304 -3.976006 -5.146876 0.6870325 -1.4510502 6.61161 -1.1630981 3.0535562 -6.137576 -0.059968665 0.16423434 -10.019517 -6.913049 0.11703963 4.9139423 2.6801958 -3.910506 -7.1967187 -2.6237607 4.670537 -4.5340557 -0.47108382 1.111445 -0.6261121 8.087547 -3.8824441 0.084312014 -1.1228433 4.5409617 7.498642 1.5838379 1.8308138 -3.9494622 -0.5074404 8.287417 -9.186804 8.067229 4.944887 -1.2036048 4.8188457 2.2244828 1.1738696 -10.643932 0.5989494 9.370759 4.8955336 1.3015604 1.7304063 6.2009683 6.7656436 -4.475355 -0.7591567 -0.06315586 2.8926635 1.0297196 -5.9810023 -5.621563 2.3010485 -3.510151 0.037181705 -1.6632599 -1.6553444 -9.695859 2.7037063 2.4127622 -1.3429828 3.534997 1.7105682 1.6888088 -4.7397637 -1.6304079 0.71154004 -4.994373 -4.357226 -4.1040106 -2.0838509 8.136631 2.7294016 -2.5081725 -4.867194 -2.0429606 3.2857108 2.2859688 -0.73341924 -2.9580615 -2.186663 -1.7954031 4.129291 -4.3989077 2.7956312 0.15293811 1.5861719 -7.3455286 -0.8587615 4.6477556 -0.8622433 -3.7760825 4.161734 -1.0481325 2.8752427 6.545735 2.082891 3.0232103 -3.8359263 -0.7770647 -1.241764 5.36983 -2.3423662 0.7277565 1.1239527 4.708164 -1.2405331 3.6030655 5.4612117 2.1406083 3.7259338 3.3129458 -1.9240583 2.7325246 4.308 0.63216645 0.822648 -2.795065 -2.329895 3.1408 1.036025 0.36495173 -0.760653 -1.2384065 1.8692579 5.997836 -7.845504 -4.6651144 -2.7908156 -2.2617044 -5.6936145 1.8528838 -1.9876611 1.2158444 0.28071934 1.6439549 3.9465356 4.6314855 -2.9156697 1.8092248 2.5074117 -0.27356863 1.6972915 0.0034622028 -5.48268 -3.8408015 -4.598923 -6.257491 2.6413388 -3.7594488 -2.1801236 2.2234924 4.0704985 -4.1616907 -3.0466738 3.280713 4.4186554 2.819151 0.6676668 -2.6471658 3.455155 3.2576025 -3.5014458 2.1484156 -2.6591902 -5.1352277 -0.31628844 -5.167047 3.2221334 -7.271033 -2.2147365 0.6562989 -0.6189139 4.1061864 2.135976 2.627573 -3.7127452 -2.7137213 10.766642 8.698414 -4.590734 1.4565066 4.283363 -3.9847896 -4.848832 -11.398954 -5.8229537 -4.9742637 4.7564545 3.2710307 -5.440087 -5.5051622 -0.91941327 6.859091 1.7257315 2.5755792 1.2567506 9.741581 -0.38327956 -1.7721512 -9.593468 0.3631335 -3.7654896 0.04190196 5.990081	(-)-(4S,5S,10R)-12,18-dihydroxyabieta-8,11,13-trien-20-oic acid-18,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
135563646	0.7492105 8.638952 0.29753265 0.67126536 1.6611229 -11.515563 -1.3878258 5.901862 7.248712 2.758328 4.004353 -8.108062 -3.857718 11.482972 1.6189337 -5.1349235 2.320315 -1.3506558 -16.172565 6.944851 -6.548249 -7.4644604 -10.456741 -2.894353 -7.24846 0.9557357 -1.6856511 3.8714216 -0.4195526 -6.9777026 0.46257856 -1.6899862 3.8491812 5.9698977 11.209099 1.7396318 0.71051514 4.9159184 0.66178083 -2.8370538 -4.3493075 2.945929 -3.1203575 -3.3437603 -5.507738 3.0143423 3.717868 0.84291697 0.12743306 1.987515 8.288279 -4.5087776 4.5470705 4.1935587 5.63825 -3.9896803 -1.9705012 -2.7035856 -7.637608 -3.5999594 2.5368204 -2.2893803 1.73394 3.8322816 -3.411501 1.6291716 0.16980104 3.9031425 -1.4224536 -1.8314416 0.65742445 1.64993 -8.873267 -1.4437675 -1.2690878 -1.311035 -9.93881 6.8341146 2.9501789 4.5377207 -1.540613 -7.570129 -1.7350253 2.5250957 -2.405642 0.9577823 8.193548 3.4392428 4.7236643 -3.84213 -3.8860657 -1.8002468 2.277435 -1.0202291 -3.9161155 2.0690866 6.5216174 -0.50658166 0.3493725 -0.88048613 3.8320951 0.0064378288 -9.003802 0.7881139 2.8385782 -0.46723998 5.747047 -0.53173393 1.5590206 5.5435896 -4.1098 -0.3081427 -1.5706758 -3.686846 12.732574 -1.8845422 1.4288628 -0.9452605 8.042463 6.5289197 9.0189 -2.223242 -13.272105 0.33473083 5.7033443 -10.259186 13.424179 5.6532354 -1.5112977 8.1635065 4.258078 2.2298794 -10.576222 7.882632 16.980272 2.9359407 7.3630304 -1.9030538 10.040656 10.173174 -0.38777784 -1.2564236 2.9117904 5.1660447 13.487471 -2.3215973 -3.7617295 12.142383 -8.223029 1.0128411 8.766752 2.009398 -15.906218 -1.7437692 -1.7566009 1.6133797 10.910239 5.8361106 9.002415 -5.709892 -5.4100695 1.1440859 -10.994023 -2.1549847 5.05363 -8.158173 16.994404 4.6668787 -6.1362767 -0.51337934 4.784615 3.2366934 8.366531 -3.8242729 0.6712918 -0.83274484 7.762194 4.1220064 3.986769 2.027917 -2.8627765 -0.39640462 -3.3176389 -4.9027805 4.9836264 -6.4287043 -0.43101266 -0.9105966 1.8956908 -3.0759606 10.311697 4.4686937 -0.40496397 1.3431125 -3.8747025 2.88899 0.40607998 -2.2682629 -2.7301857 -0.2777987 0.7989998 -5.9171433 4.8005576 7.206921 4.999694 4.5502524 1.9701993 -3.388927 6.0109577 5.2787066 1.4757085 3.069484 -1.214211 4.8592143 0.24391848 4.942252 1.7432022 5.386053 2.3176916 -2.7231398 -1.3025681 -11.297401 -3.8233612 1.6861955 -5.4492307 -7.394187 -2.5314703 -5.738495 2.9401186 -3.2177937 -1.3421104 4.914284 0.25118288 1.1883396 -1.5525776 -1.401223 6.4440975 -2.4171839 -1.6136919 -1.5883356 1.5167837 -7.5868835 -4.966811 -1.873046 5.8028483 -0.035003938 3.505 -1.2489724 0.39576742 -0.4268442 4.823115 3.3907857 2.210327 3.3950145 1.71879 5.9882665 -0.16442001 -10.686953 -2.5462132 -2.8748841 -2.5600061 -3.808664 -3.2369993 1.572196 -0.18579806 -1.2674904 1.5065122 3.527333 3.6995394 0.25298482 2.3156931 3.1947143 4.683616 0.7752036 10.206181 5.1718774 4.274975 -4.346762 0.105336115 1.008591 2.2326336 -5.0197263 -4.6782804 1.2923747 4.892395 -6.716109 -1.1920546 -2.9988484 3.1577575 -0.76815987 3.688593 -2.410061 9.967312 -3.715225 2.6246243 -7.0130916 -4.310204 2.3277175 3.8346508 3.3529687	7-methylguanosine 5'-phosphate(1-) is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is a conjugate base of a N(7)-methylguanosine 5'-phosphate.
87730065	0.023224771 2.676051 -0.7191681 -5.631291 -0.98111176 -5.218992 -1.802736 3.2844818 -4.120562 2.788564 4.6886497 -6.4788775 1.8131263 -2.6603606 -0.91065735 -5.0088224 0.9661948 -1.4946244 -6.484006 0.5936935 -3.19879 -4.223006 -1.7883048 -6.0245023 -1.8645015 1.3359524 3.293703 5.2374754 -3.5407565 -6.445051 -0.9081769 -2.941223 0.9542539 5.2949166 3.3805075 3.171735 -1.9498743 4.1471114 2.1243303 6.105941 -1.4308951 -0.60025245 -0.8619853 -2.61577 -7.046018 0.93405306 -1.213844 2.1382105 -1.82877 4.355535 3.7908266 0.8488997 1.4746771 4.9019666 3.147491 -0.16462246 1.616695 -0.44442552 -0.6309799 -2.8743787 0.882322 -3.345473 3.397112 4.7776895 -3.7422597 3.7747853 3.366105 0.9091273 2.18382 0.17592815 2.63767 3.5035043 -7.1765685 0.30064252 -3.1363094 -1.4014268 -3.990491 1.0377083 1.4645334 3.3295667 -5.144124 -3.4231155 -3.270825 5.3171034 3.7771957 -2.4368043 -1.1252251 1.9055763 4.2632074 -0.089626685 -0.67038137 2.2900093 0.61527437 3.6561286 -1.0785894 0.54519784 1.958037 -1.7770855 -1.2879665 0.5016056 2.614405 0.34625196 -4.2067065 -3.1393151 -2.1027691 0.4469263 -1.3189133 -0.95296675 0.0784013 4.496506 -3.260356 -0.75246644 -5.547926 -0.30007133 -0.14600791 -1.7150462 1.1714845 4.156071 2.2424192 5.5544367 3.2856011 0.113772 -0.6648963 -0.6996307 1.48432 -5.931578 7.154452 6.679382 -0.48111996 2.853778 6.407912 -0.43557516 -5.7934837 5.5875516 4.3800116 -1.0512936 -1.279909 0.38360706 11.171142 2.1470714 -1.7138638 -1.1825043 0.29255658 5.0599084 6.124932 -9.81396 -2.9022148 4.0308223 -4.613441 0.95788074 -0.5701691 0.08319634 -5.452793 2.1797476 0.64703983 -1.2332387 5.4471984 4.3384814 7.6153936 -3.0354471 -9.092426 1.0519538 -1.5922928 -5.31421 2.3874235 -3.6680079 6.390008 5.3886256 -5.542219 0.88647467 -0.2730722 5.7192106 0.8068304 2.3976293 -1.0503318 -2.3597996 8.342081 6.515227 -6.1579638 -7.9696646 3.3907764 -1.7902935 -5.346393 2.4273543 4.5529594 2.466859 -3.8264 0.8254715 1.8696252 3.5209858 5.0547194 6.7872148 2.4928768 -2.5834231 -1.7316074 0.95529926 4.52479 2.4816372 2.0378635 0.26053828 -3.9008653 -1.3962834 1.2563834 4.6983943 -1.7393049 -2.604939 3.335679 1.6665268 2.9043763 3.1955593 -1.3884461 1.3076735 1.60931 -3.5811543 4.52915 0.42759514 -4.0387025 -2.2407875 4.148514 0.5623234 -0.118182585 4.405162 -5.832948 3.1640897 -8.382275 3.0327115 -1.9221091 1.9068989 -4.5159745 3.1934724 0.2108357 1.4552739 -6.069732 -3.66738 1.7398952 2.7403827 4.1909933 -1.9192182 -2.3218307 -1.3481652 1.3094544 2.3061864 -0.40890867 -0.57596314 0.32637298 -2.4790883 0.8078732 0.0090152845 -3.2099016 2.5587292 5.3746476 0.47817206 -1.8352709 2.7442865 -0.69542944 0.21113518 5.3927393 -2.322646 -0.33018118 -3.0262163 1.3624108 -6.2470245 -1.3553625 -0.6374892 1.62474 2.679941 2.5757813 1.7668381 4.8656535 -3.0940924 -2.9588215 -0.70892596 4.3352947 3.8578413 2.120091 1.4039903 -1.4096545 0.67041266 0.36911598 -0.74629 -5.6358175 2.0300376 -0.094283 -0.28364447 4.3235826 -0.17743024 0.69556814 -0.60997057 3.3914878 0.2543089 8.0123205 -0.454054 3.5315635 -1.2673453 -0.64057684 -5.792807 2.0383358 0.849365 3.6472576 3.2128663	N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine is an N(2)-acyl-L-glutamine resulting from the formal condensation of the alpha-amino group of L-glutamine with the carboxy group of (2E)-3-methylhex-2-enoic acid. It is a N(2)-acyl-L-glutamine, a primary carboxamide and a secondary carboxamide. It is a conjugate acid of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutaminate.
6602383	-4.213279 2.5642638 0.6777146 1.328479 2.373876 -13.010774 0.10251999 0.09724037 3.5313487 6.0646086 1.6104509 -8.605198 -3.6398344 6.3111978 5.363244 -3.9080873 2.0393329 -4.659682 -18.87521 7.9997616 -7.2201777 -6.733386 -6.1013083 -7.7924724 -4.417422 3.6327343 -0.5431527 5.759056 -6.135585 -5.8020706 -3.3710485 -1.1366775 1.4137169 9.842733 9.305563 2.0717187 -7.8627543 10.441618 1.6573778 1.7748295 -4.902952 -1.4995661 -1.3996775 5.9391875 -7.818524 -1.5954254 2.1371055 2.1681354 -2.8667445 13.49168 4.8745437 1.3085749 9.594297 4.2072372 9.435943 0.9599073 -4.9985547 4.9297667 -1.7653213 -3.9479542 2.6637628 -8.155944 1.2917037 5.809356 -5.0550814 0.6550588 0.59270656 1.9463153 -0.7729119 -2.1168673 3.337281 1.7495363 -6.222912 2.227718 -1.9171042 -5.945316 -11.325965 6.9257383 1.8570095 4.27811 -2.9589455 -4.7222085 -2.898883 6.4174876 1.3544952 -0.6104876 3.0136952 4.2454143 6.370856 -1.4668647 -0.94423735 1.1989019 -1.1164483 3.463384 -0.24515107 -3.7739086 8.392717 -1.3120545 1.1426766 1.88279 2.1608396 3.5696867 -8.99254 2.1881468 3.5554593 2.6712937 0.730211 1.2695479 3.7464018 5.5057287 -9.900905 5.6083536 -0.97578704 -3.4228039 3.5715566 -3.1139889 -0.72595763 2.1549528 5.3851876 9.199454 9.253983 1.7724402 -8.471574 -6.3527164 5.9345155 -11.60177 12.618519 4.1556926 -4.9593673 8.063966 4.1715155 -1.9658675 -3.377369 9.956719 9.137719 -1.0388579 4.593891 -2.4924672 9.799724 6.026105 -9.203808 1.0663722 4.671376 4.158883 18.900486 -3.4074981 -6.8346844 10.240259 -9.906956 1.3197639 6.0569406 -2.4592054 -4.3437123 1.3999008 -1.0009581 4.401094 8.448895 6.29226 14.20149 -1.5665538 -11.328559 2.4297445 -7.474489 -0.040326387 5.854081 -1.5070198 15.464522 6.3577237 -5.274615 -0.06553845 6.022375 8.555161 4.672159 -0.95566356 -1.0215523 1.4778584 13.559322 9.174526 -3.970705 -5.403819 -3.8564258 5.4811373 -4.3173885 -1.9530889 4.331587 1.6127585 -1.206983 -4.91703 6.3583183 1.8675373 8.695881 7.9939413 2.3589919 2.944577 -2.5308158 3.6430755 1.1062624 3.6313577 3.26521 -1.3395826 -4.334911 -5.9064026 7.0726514 8.380015 2.6067777 -1.9709916 -2.6924138 -1.0183226 2.7138772 5.252022 -3.1590652 1.5597095 -2.2111118 -2.5627444 -0.13220204 6.8089523 -3.6004503 0.909874 3.615542 -6.39225 -4.6440597 -0.836842 -2.2967298 6.009959 -9.23315 -6.60253 -4.4067397 1.2667966 1.5501516 4.6736565 1.3670537 5.5233846 0.3049699 0.016499728 -1.6448953 1.4392517 9.280417 -0.628041 -9.238313 -3.4492939 -0.1279054 -4.5314507 1.6390693 -2.65686 1.7730708 2.3085907 6.0172606 -8.158985 -3.0479636 1.8102885 1.8052783 4.8881936 -2.327667 4.461834 1.6456052 4.384956 3.677436 -12.275214 -5.492552 -0.4419273 -1.085578 -6.0831547 -0.6674795 -2.5986738 0.9514726 -4.281382 5.890467 3.9721088 7.3094025 2.115637 -2.1970944 -2.4564795 2.3780847 8.176378 10.005934 6.4281993 0.20477268 -3.0482419 6.964776 -2.429414 -5.385793 -4.066595 -3.589415 0.7829476 12.5352545 -5.592498 1.2411115 -1.7251906 11.284096 5.3437386 9.710284 -4.105799 11.125546 -1.6452938 2.5559478 -7.3105254 0.2911974 0.70433784 8.620723 2.3123333	Glucoraphanin is a thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It is a sulfoxide and a thia-alkylglucosinolic acid. It derives from a glucoerucin. It is a conjugate acid of a glucoraphanin(1-).
129900415	7.924403 19.838783 6.241539 -7.5815926 5.0467505 -23.802675 -5.3172245 14.956097 4.80537 13.911924 17.852045 -12.595822 -0.5749912 8.325573 5.8398347 -11.299149 6.1759377 -0.37303 -30.93034 11.950431 -20.184551 -17.62214 -18.345049 -15.836463 -17.511663 6.946955 4.9710073 17.845917 -8.425539 -15.122241 -1.8273505 -3.0080366 1.985934 15.461484 20.212559 8.201034 4.5390086 17.881718 0.28909487 4.9554086 -12.435977 -0.7145098 -3.969235 -8.084451 -17.078644 1.4708261 8.245229 -0.89886916 -4.3901052 6.368848 23.073727 -1.1961229 14.072182 10.544516 17.843828 -5.4547973 1.973195 -2.2133498 -9.125439 -12.073329 6.2947526 -11.445242 7.8638554 13.082655 -2.999184 -0.5597738 8.73136 1.9037011 6.3199024 0.4822194 1.6868404 8.297955 -19.45502 6.2800245 -2.110816 1.9621907 -19.80992 7.872173 6.816765 6.1275215 -8.339602 -10.762226 -1.3717662 8.170754 2.6563551 -2.8343053 11.453145 8.063248 16.407015 -9.031152 -4.4640794 -0.51226956 7.4467487 3.093052 -8.91693 0.45826346 14.941868 -1.4731176 5.1794605 3.1173806 10.140576 7.3440747 -10.94881 -1.8554088 -3.0834436 -2.685293 0.5854714 -3.1269932 8.386065 21.000162 -18.065634 -5.2288594 -13.179463 -3.1129296 14.524107 0.7596979 -4.1330194 0.16184564 13.878848 13.011677 19.546999 -3.7772543 -22.376534 -0.43127373 12.135496 -24.924398 28.815443 16.143213 -2.5514872 21.108955 13.027767 -1.0989367 -17.131279 17.810293 24.396719 1.0618792 8.106372 -0.48096862 26.429598 15.893627 0.19129038 -5.993677 4.2446456 16.894579 26.820528 -23.655434 -4.112679 26.356085 -22.160141 1.8528479 13.305576 1.2815068 -23.531702 1.8753594 -4.5015535 4.033229 16.508663 20.563192 22.845638 -11.290258 -14.595288 4.3177257 -19.122623 -10.949313 10.102093 -12.150817 25.945398 12.639202 -18.584476 -0.70255095 6.530388 12.895175 10.814651 -6.526095 1.0497854 -6.6594667 23.604637 9.961711 1.7888181 -5.550528 1.9983604 -0.15142563 -7.909818 -3.992238 11.651335 0.134838 -4.2542667 -3.1922085 3.619665 0.21494348 14.297843 14.132054 2.7655077 -3.609432 -7.1160727 5.2519636 4.147979 -3.8197978 -2.4228547 -0.9762115 -8.702387 -10.25581 10.937588 17.246908 2.6298673 3.6759791 3.0193303 -3.7819805 13.995175 12.586773 2.1512737 3.2807558 0.5938689 2.4463112 -0.027994735 9.8158245 -3.3693843 5.8770723 13.219798 -0.044693157 -2.3077815 -6.9220166 -9.030512 7.496477 -17.079735 -9.917076 -4.104069 -0.6423785 0.61777693 -1.6360815 -1.0562745 13.105702 -4.7194314 -7.132935 2.6938245 1.2966243 17.91206 -5.918322 -2.2628865 -5.8951 6.822294 -0.05587066 -1.4922683 -7.74123 12.133368 -0.8072444 2.574109 -5.6211433 -3.8694396 0.3477797 14.284787 7.984747 5.711298 -0.15943742 -1.9794022 7.616553 6.0856667 -18.934208 -5.235588 -4.908994 -0.22514048 -8.455259 -3.607437 -4.027224 6.347265 -3.4153051 6.474217 4.204692 10.434634 -6.374408 -0.61880475 5.9515605 14.645786 -0.23513637 20.864042 5.764931 0.2209621 -11.953351 0.5271081 2.70909 1.0045742 -5.035667 -9.699523 0.9648684 13.699227 -7.310595 -0.93453526 -7.931787 8.379467 -3.3663838 17.20142 1.4342958 14.038533 -6.1960855 4.679231 -15.4604845 -3.1646085 9.696325 5.552524 7.656784	(E)-hex-4-enoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-hex-4-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an (E)-hex-4-enoyl-CoA.
91820239	-2.5451725 4.9860716 1.470455 -1.1341559 -1.2912228 -15.223159 0.36181283 0.59068227 8.859503 4.9012017 -0.18276803 -3.4388692 -5.7669797 4.1449614 3.8482354 -2.5519075 3.7462075 -6.958713 -15.931963 8.934745 -5.557957 -13.614092 -8.7977085 -4.7495756 -5.341918 1.5540364 3.5371141 4.985172 0.942685 -5.9086423 1.436181 -3.7410908 2.3239293 6.675926 11.221819 1.5894285 -2.6936696 7.714282 1.774491 2.680787 -8.117454 4.1715207 0.7319261 0.5153601 -1.1358604 -0.99279976 0.02327197 3.079727 -2.7301354 14.415027 8.572853 -2.2840242 9.170326 2.8726015 11.670439 0.4660787 -3.1808534 6.2512994 -2.8695335 -0.9603958 4.857934 -6.2297606 -0.34576172 4.0383983 -5.623877 1.4023868 4.674445 4.5329423 -0.9079037 -4.604909 2.0549867 3.0116103 -8.919595 1.1007923 -1.6202726 -5.8705335 -12.941014 7.414263 1.6346188 3.5142198 -7.2402773 -6.2990136 -3.1451385 2.1872437 4.995568 -3.4118705 5.1237364 2.4382062 6.8280096 -1.6941681 -1.1533602 0.9882648 -0.99578065 4.392877 -2.4861126 -2.686355 6.871492 1.9043941 -2.1829696 -3.2995682 7.1904807 -2.6007624 -11.183854 -0.9216503 6.585584 1.4233043 -1.9387755 -0.37158835 0.49671662 2.6294754 -5.5819063 4.022647 1.119322 -1.0636871 11.222782 -6.9219217 -1.4865708 3.9250333 8.319903 6.626586 7.902389 0.41375 -8.223439 -4.5187054 6.1174946 -13.436624 13.2425 7.01284 -8.667716 6.076819 2.5243497 5.5565467 -11.161962 12.601812 16.40934 4.010013 3.2760127 -3.2770946 13.538942 10.885898 -5.076356 -1.0118833 1.6480292 4.1307826 16.794706 -7.509947 -4.529579 10.907838 -8.368248 0.88689864 5.945923 1.7648258 -8.886768 2.9217918 1.5748329 2.291918 14.8150835 5.9584146 13.318154 -3.2459383 -14.601931 1.0337785 -6.3012843 -0.64127874 4.8761272 -3.8673015 19.95107 5.7469683 -11.017319 -0.44637558 5.8053427 7.8627615 7.642575 0.014100984 -1.7244506 -0.14896896 9.983642 11.26814 -1.2813692 -1.5697058 -4.978295 1.6961849 -8.592678 -0.19917049 0.49586526 -3.902697 -0.96965176 -3.8308582 3.3434596 0.7261576 6.0551925 4.014893 2.0071757 5.5429516 -0.8803176 4.49731 2.97142 0.90724695 1.7725596 1.6236311 -1.2951655 -3.5465527 3.5725653 11.083901 2.66704 -0.6610154 1.0775266 -0.27558863 1.8104596 6.5719686 1.1966863 -1.2721618 -4.352222 -2.5360336 -2.6396177 5.8300614 -3.8003788 -1.2699012 3.8210132 -5.1404824 -1.1749948 -0.78758234 -3.2506015 8.0994215 -4.5595064 -7.521574 -5.915353 3.2500627 1.6440737 3.20336 0.9925543 3.422565 1.8547862 0.2297206 -0.90412915 0.5316917 7.063634 -1.4499252 -9.258344 -4.727725 -2.4420722 -1.8398495 -2.1023016 -1.6219736 6.3768554 0.015793249 1.9440628 -3.093723 -3.4161355 -3.1284258 4.021363 3.8944452 -5.0264907 5.057718 3.4941583 5.3363485 1.9502424 -10.979695 -2.7454233 2.7360706 -4.571235 -4.770296 0.9937987 -2.0400438 -1.1192989 -2.724649 4.141813 4.461194 7.730339 -1.1962454 1.776761 0.5765489 1.7747746 3.941205 10.237091 8.0466175 0.3527133 -3.4776235 4.8973026 4.9501033 -2.5467186 -1.0132054 2.4980245 1.3792031 8.46391 -7.7787633 -3.98656 -2.1292117 8.137462 2.9453168 5.518254 -5.0126233 13.580789 -1.5720793 2.002819 -13.257395 -0.49495476 -3.8664393 6.4457026 4.582532	Beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc(1-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-D-GlcpNAc; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion.
46878425	1.4241802 8.254661 1.933996 -3.1589265 -3.1909661 -9.41084 -3.429607 3.2830875 -0.18969485 2.1714096 6.643211 -5.7578793 -1.9557843 2.4189827 -0.10412601 -1.664621 -1.2498314 -1.1916324 -10.370223 3.677947 -7.2828217 -7.01411 -3.8090382 -4.409748 -5.2834363 2.7053103 1.6408808 4.4085445 -3.052296 -6.702637 -0.2817384 -3.7829309 -1.5468135 3.9517288 5.778814 4.515977 -0.50809747 4.5420113 -3.240088 2.70315 -4.489536 0.18935093 -2.3470836 -3.4022448 -3.7773771 2.8300414 1.8291525 1.5447223 -2.872337 2.8562083 7.71571 0.14851482 3.0170949 2.754663 5.6852508 -0.59187526 1.9971915 1.432867 -3.4526396 -2.9588776 1.1044196 -5.587076 4.630316 5.3849106 -0.89452875 0.838174 4.395685 -0.4719912 -0.23409298 0.4105009 1.874865 5.4314294 -5.727703 0.86591333 -3.223568 0.088387646 -5.918373 0.8347056 1.6922734 3.2855842 -3.2231812 -4.5867176 -0.55860597 0.75005925 1.3260493 -4.515368 5.576408 4.0878034 6.4652877 0.6546767 -1.591892 -2.9706783 0.72139776 0.7426579 -0.46133953 4.8939395 4.0975237 0.30815032 -0.72347915 0.64802 5.554286 1.4695997 -4.1691127 -4.4259567 -1.6356229 -4.4414926 -3.4945157 2.61357 1.3202205 2.174932 -3.1012893 -4.8752236 -4.0065966 0.22763686 4.935622 -0.08667138 -2.9308581 0.8748547 3.7858355 3.076332 4.3048873 1.8212516 -8.25138 0.42041558 2.0070908 -4.4567385 6.36256 8.536059 -1.6497146 3.0104892 3.8881383 2.9268672 -5.848013 3.457727 6.698383 -1.5814326 1.0608299 -0.8086957 9.560289 0.9746951 -1.8174167 -1.5388788 -1.5572617 4.562237 7.639954 -8.894963 0.68700147 4.9232645 -1.8189093 0.8090306 1.7858317 1.0869745 -8.660152 0.06625135 2.8725245 2.2772088 4.8967814 5.796276 5.78243 -1.8271542 -4.8640122 1.7615047 -2.9586854 -4.09997 2.3074548 -1.2944626 7.2354484 0.06846778 -4.356694 2.4739263 1.4896122 7.322629 2.5905752 -2.4968 -3.569328 -0.42634898 9.447028 7.4153094 0.26889676 -7.007961 -2.2802496 -0.057738744 -6.081974 1.1449021 1.3103801 -0.3351789 0.115851805 0.0021666065 3.9277313 2.5945258 2.3997784 6.856046 1.916516 -1.6429349 -0.13784586 1.5479848 3.252153 1.1432658 -2.5814373 -1.7797801 -3.5563414 1.0870808 4.094702 3.6885507 4.035414 0.79436374 -0.6947038 1.258329 4.510072 2.4246244 3.89472 -2.2848225 -1.0925543 1.4981432 -1.952975 2.5044708 -1.859981 1.8615903 6.4368405 -0.836353 -2.4313362 0.36867368 -0.741254 3.066739 -5.6483397 -2.0202758 -1.7577385 2.1722593 -4.1229086 3.6036563 0.1963012 4.445863 -1.9222057 -0.104340315 3.7482538 -4.1680117 3.1149023 -1.9832737 -3.2186122 -3.0786211 1.0646788 0.7455536 1.9207144 -3.3472173 7.588011 1.0560708 -2.6903386 -0.008212211 -0.20233507 2.0270398 3.7115788 1.5298824 0.86178696 3.4797413 -0.1928841 -0.38694102 1.2460685 -3.1815124 -0.7353194 2.3226914 2.967409 -2.3564467 0.16417778 -1.975186 1.5980585 1.0233971 1.6597205 0.16001168 4.651937 -4.719817 2.1316574 0.027664028 -1.2145051 -1.5965154 7.6074495 6.0334325 -0.39041305 -5.762345 0.99086285 1.95533 0.9788975 -0.69916004 -1.7194545 1.3142172 7.3827314 -2.3222637 -1.441746 0.41141576 3.9809139 1.9111254 5.1946874 0.06350008 5.629628 -7.301717 -0.7381837 -5.435785 -4.625726 2.4625895 4.188646 3.3608792	1-deoxy-D-altro-heptulose 7-phosphate(2-) is dianion of 1-deoxy-D-altro-heptulose 7-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a ketoheptose phosphate. It is a conjugate base of a 1-deoxy-D-altro-heptulose 7-phosphate.
73349491	2.8635244 4.6294856 -1.3988938 -2.4274027 -5.821164 -4.193303 -4.378933 1.6341039 4.2093773 8.27149 7.4741187 -5.83067 -1.4635111 10.537177 3.4976902 -0.99070835 11.2484455 -1.6560975 -11.95952 3.0963542 -2.1823037 -13.457191 -8.119849 0.13468704 -7.4324536 1.3111337 0.2611603 13.169837 -0.4737846 -7.5288043 1.7048609 -0.59188765 -1.6113168 5.39317 10.420048 0.5244591 -0.5541547 6.232151 -3.3382032 -1.0457551 -5.5148606 4.5417886 9.945061 -5.888506 -2.1204748 -2.920562 0.41444218 -1.2467482 -0.60813266 5.1358104 6.3520775 -5.8677225 4.520558 0.44632822 3.3440883 6.6673603 -2.7359471 4.243514 -1.8667315 -0.19011697 6.605497 -5.9601393 -2.978972 12.590185 -3.341197 -1.7829057 4.121544 4.3398414 2.5945365 -3.0203793 -4.1491947 0.1909234 -9.325527 1.4834676 4.014166 -2.633958 -3.3079038 11.080669 3.945303 6.1776915 -4.970485 -1.9652566 1.367674 6.9025993 1.5841956 -5.6092386 4.659762 -4.249167 12.569545 -4.6068687 1.5944535 0.49571994 -1.5983647 1.0939479 -3.2449925 4.1491556 2.8929358 2.976263 -2.8811643 -4.2198095 3.0674827 -9.249853 -8.038148 -0.62606657 5.1765385 5.6134405 -3.1776319 -8.72764 -2.9038155 7.400374 -7.0340443 3.8213847 0.025411315 -2.9872766 9.003845 -4.660581 -0.57098794 -1.1263599 5.4846673 8.14597 3.0588818 2.6134968 -4.2997394 -1.9690661 6.9302354 -13.234664 10.511592 3.121542 -3.1776261 9.036213 2.9747055 2.7380085 -10.507805 4.573108 12.309536 4.7823763 3.5782614 2.8466995 10.481129 9.5125 -4.1558776 -0.49661437 -1.9296978 2.9015598 4.0358195 -9.385121 -6.697959 5.8603973 -6.0573754 -0.9258379 -1.8286651 -1.3383759 -10.906181 2.8233995 2.3392901 -0.63438743 7.2774777 5.6947064 8.473951 -5.6115665 -6.6019692 3.18825 -4.668611 -4.8482456 -5.5869637 -0.005067989 13.087287 5.894179 -9.846361 -2.337298 3.9445446 7.814739 1.0418609 1.8481075 -4.0431414 -3.2767718 1.5558513 7.297731 -2.4656222 1.3581116 -3.3767161 1.7549992 -10.554903 -1.3074582 3.2094002 -0.9885304 -6.6981354 3.9323359 1.5222334 0.42551044 6.4611874 5.807055 2.7494924 -2.9863253 4.683816 0.58618176 7.2835217 -1.2708536 1.5872418 4.538321 -0.019623473 -0.5696793 3.2937045 10.137625 2.1805625 2.9606984 5.256888 -1.1619673 3.5076027 5.557013 1.7626089 -0.7149782 -3.0016863 -8.199027 1.3410192 0.7800414 -0.2471205 -1.5077598 1.5606866 1.9045193 3.2684007 -4.0797963 -4.627397 1.785197 -2.9114006 -6.920431 -2.1372561 2.0167496 2.5271409 2.6596322 1.624852 1.9040477 3.7073534 -4.174476 0.8511274 3.2073934 4.504319 -1.33243 -4.3623805 -9.021181 -4.1735044 0.6055992 -6.916013 2.2634892 -2.756875 -3.746746 0.22938772 3.4543018 -4.519461 -6.5800343 3.938831 2.2251453 -3.076154 2.2759387 0.18986335 5.704498 3.6262572 -4.7314315 1.4129888 -0.13722062 -6.80821 -0.71319145 -4.0679097 0.37104875 -3.5664306 -2.7447882 2.044528 -1.457209 4.534975 -1.6949756 1.3948499 -1.7223207 -1.1450627 7.853304 6.8131633 -0.88077605 -2.637265 1.5905153 -1.4733105 -2.8745418 -10.791484 -3.333495 -2.276352 2.5880232 1.9068288 -6.188199 -7.8888254 -0.6890421 8.537008 4.1901126 3.8659375 -1.9192427 13.061643 3.3919756 -3.331371 -13.609128 3.0011022 -3.0776892 1.8978497 7.199933	Viteagnusin I is a labdane diterpenoid that is isolated from the fruits of Vitex agnus-castus. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a lactol.
24778931	6.4796624 10.497159 4.6390038 -11.923544 6.494516 -10.438377 -5.427691 10.343566 -8.651241 7.434807 14.464193 -13.865156 4.128138 -0.93713474 -1.7276314 -9.307138 -1.7117662 10.685699 -21.252054 0.4172352 -9.12066 -8.461206 -0.3880139 -20.421179 -8.70487 13.256881 -0.66357976 18.85482 -11.519823 -13.310372 0.58227694 -10.19114 -3.8496373 10.136085 15.669383 11.7557535 -7.561732 27.661736 -2.7697942 11.896039 -5.645711 -14.279235 -3.85926 -7.4214025 -20.61404 1.8198572 -0.3945882 4.09356 -1.4428282 8.067928 16.450972 4.5238004 13.020982 7.7905345 11.810928 -14.694273 2.1303442 -3.1688673 -2.4782822 -8.095264 -1.9239184 -19.819685 3.5602832 22.83138 9.172589 3.231393 0.9577192 -4.2452655 10.360557 -5.8107996 -0.32641995 -0.4847682 -11.161383 11.598537 -2.841045 3.3274608 -8.153225 11.682499 3.9214075 6.0195804 -11.296448 -2.5032184 -0.18386254 11.921352 2.6265717 -0.48013514 8.856681 7.809995 23.710617 -10.963366 2.0643663 10.6170435 13.062575 -3.3699048 -2.7283344 -0.07606271 8.192077 -1.1155422 12.07321 12.780577 11.035257 8.675752 -8.01596 -1.3065561 -20.138885 7.7531238 3.537898 -3.4246087 8.388044 20.208982 -11.129855 6.708811 -18.626225 -3.1703172 5.635613 5.6958036 -4.930062 6.7039714 11.370494 15.479986 23.92194 4.120035 -12.786146 -0.32487562 8.747282 -35.114204 18.723482 24.329342 2.4979713 16.649168 20.974855 -13.480081 -9.449839 9.133939 14.837894 -1.8244443 9.414036 5.5787816 26.80265 2.7718759 -12.283761 2.6483696 -0.064912945 8.287168 23.310186 -28.826424 -5.923121 22.968973 -17.269527 2.2740474 7.1630287 0.8166493 -17.970303 3.9543953 -9.734319 8.862312 9.937953 21.667513 30.356947 -3.2473814 -19.555145 7.712188 -12.757831 -14.308904 16.39999 -0.8150264 11.237991 19.484379 -10.961449 14.862878 12.667859 19.799732 -1.4366446 3.7471933 -4.4348803 -1.7399117 30.287722 9.383861 -19.648533 -22.765985 2.694026 4.1351953 -10.0468235 -2.3274639 13.581986 8.209314 -6.542295 3.1605847 8.01385 14.737806 7.3124256 27.277449 -3.2179592 -2.7865038 -0.60812604 1.2489971 3.5048773 12.79267 7.3111744 3.894321 -14.664358 -2.5320094 6.644147 6.490954 6.499362 -9.788484 1.729435 -0.35944724 2.8328273 4.300637 -9.788604 -2.3139386 7.6736517 -16.2027 -1.957437 -0.22753951 -9.969841 -1.0107671 20.370714 -5.490254 -6.789551 12.169668 -11.345316 7.933997 -32.89664 1.3997041 -10.909581 0.14033353 -9.049604 11.306611 5.1231093 7.0197186 -9.625058 -11.84983 4.5570335 1.8605515 23.338776 -1.7196205 -10.835786 -0.43087655 -1.4792163 -2.9340212 7.0345025 -7.00599 7.1217356 5.260511 3.1830773 -2.6309311 -5.341265 14.415089 9.552065 1.379197 -0.10468882 1.5381215 3.3924608 -4.2240834 11.194071 -14.193918 -11.929573 -8.99983 6.236012 -10.884597 -1.3058021 -10.417479 15.438012 -0.34003878 1.530079 -11.259132 13.989677 -6.9096484 -10.210251 -5.043838 6.696957 3.8113873 5.435101 22.710375 -6.5698633 -10.756723 13.174462 -7.8625646 -6.5623436 -2.9364758 -8.734652 -3.1307461 15.959915 7.6435432 5.9063525 -5.9160986 10.700476 8.291146 17.389366 6.4274135 12.182633 -3.566605 10.692733 -13.688773 4.4708896 3.7997856 7.7648206 10.992059	1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
12313073	5.770103 22.56393 0.5476873 -0.5325866 6.6348634 -28.837502 -5.662877 14.036557 13.884682 11.3630295 8.157035 -15.900726 -6.338936 15.909142 7.2142134 -4.800182 7.2340217 -3.139707 -33.061516 16.44974 -13.847723 -15.760454 -23.615908 -6.7994313 -14.6261425 2.600245 -2.9215977 12.372385 -1.7329906 -12.627008 2.2945127 3.4276624 5.640196 9.162997 21.573769 -0.8733308 2.262643 13.580475 3.0430064 -5.70375 -15.135233 8.313651 -2.5577402 -5.601147 -13.156487 -0.2268286 4.861067 0.17790738 -2.1634755 9.648106 18.050838 -7.1357617 10.093933 7.16191 16.269827 -4.754861 -4.757474 -2.6780698 -12.284578 -9.77742 5.5837097 -9.329365 6.092199 11.819218 -8.710545 1.7599473 2.3637729 4.8983855 2.412228 1.7819932 2.0919812 5.7075305 -18.283974 6.0618305 0.47346246 0.2682584 -17.370583 13.577697 3.107295 7.8036804 -5.091764 -9.867106 -0.5710985 6.408729 -1.0860579 -1.9268516 16.21204 3.4854786 12.089276 -11.513474 -4.1679487 -3.8596702 4.8912735 -0.2468243 -7.8902044 -2.5076108 12.628666 -4.000081 1.8043588 -3.490062 9.703014 3.5613806 -18.462502 0.30309117 7.798854 -2.3014228 7.650104 -2.9164405 3.9423466 14.472489 -10.65008 0.059335202 -3.1041477 -2.6617377 22.006964 -6.1298523 -0.21526498 0.42526013 17.916618 10.330331 15.075556 -1.5738636 -27.731451 1.2192898 11.128109 -19.941645 28.796663 12.036804 -5.830699 16.161339 7.705472 6.939816 -18.142084 19.31053 32.411697 3.9540381 12.799687 -0.33338878 20.654648 19.469788 2.0987508 -3.5301425 4.8587112 10.265264 26.32103 -12.041596 -6.769754 26.842024 -22.125753 4.5440464 18.917362 1.2202821 -25.501617 -0.84568805 -4.797682 7.781685 23.523775 18.099804 19.907825 -9.637019 -12.816568 -1.3313764 -22.635096 -4.1498194 6.5235457 -13.950523 37.423462 8.129171 -12.625701 -5.168124 7.490755 5.918881 17.333382 -7.9683247 1.3505433 -3.3171604 14.869124 5.2136045 6.775471 5.453847 -5.8538113 0.52198714 -6.868316 -7.9811645 13.20221 -4.770242 0.7132102 -7.982166 -0.07018059 -7.3654323 17.627533 5.4940405 2.9727855 -0.1358628 -7.0261197 8.468008 1.298192 -6.9873 -4.550239 -0.4379351 -3.2120197 -11.030927 10.7500725 16.776695 9.033671 5.3719745 2.2855783 -6.68411 10.485773 16.070206 5.2140217 4.1752033 -4.224592 6.653629 -2.774474 12.209377 0.42088246 8.195598 9.23766 -6.965619 -3.6832354 -18.951706 -6.073014 5.941523 -9.096827 -13.73481 -8.426673 -5.544936 5.326225 -4.8937054 0.030044973 10.235812 0.22318585 -0.3422636 -4.119766 1.9966048 15.863616 -3.7334514 -6.0083346 -7.828426 0.83431816 -7.3141723 -7.2158785 -1.115033 9.261956 -4.253044 0.3225038 -7.873025 -0.95538414 -6.7261024 9.514215 7.775949 3.6060014 3.201159 4.300593 15.776374 -1.6759756 -23.521582 -7.1356697 -2.3055182 -9.099739 -6.777568 -2.5557384 0.97095376 2.521601 -6.5589805 5.327794 4.1867185 2.5164607 -0.743605 0.7717167 8.183071 9.214926 -6.5093164 21.831308 7.525867 2.2861648 -12.734462 -0.8100083 5.581405 6.553643 -10.78563 -5.138011 -0.89888346 6.885179 -17.451834 -1.6333252 -9.3745775 5.7192626 -6.295796 5.257601 -7.028074 15.053375 -5.476199 4.193504 -14.116488 -4.524156 2.6219292 3.6707094 8.481489	Alpha-NADPH is a nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADPH(4-).
129626700	-3.235624 11.81959 1.8666179 -26.43006 -5.7444234 -25.573523 0.49634242 8.727365 -9.501575 1.0990701 11.221623 -21.517414 0.008904857 -9.044947 -5.306008 -12.699797 -3.5886123 -6.210256 -21.395542 11.06222 -22.457409 -17.429672 -8.58707 -20.275688 -11.892638 4.918672 16.294216 11.839434 -11.150882 -19.48866 3.4060652 -12.672514 -1.8771654 19.992504 11.101361 16.399174 -3.5855918 13.247358 -2.1121943 26.698921 -5.6457844 -1.6856365 -7.5288095 -4.229439 -27.90404 -1.6695129 0.93736607 9.424022 -7.060075 20.976496 18.391075 8.199538 2.6696215 14.785563 16.138649 -2.2780316 16.016605 7.573005 -0.4703035 -9.19132 -0.6050247 -16.010895 21.775484 15.194639 -16.559841 11.332645 18.76625 9.096764 0.34040123 1.4496592 1.4446368 18.071249 -22.561226 -0.34886742 -11.719683 -1.5423433 -15.688625 -1.6930555 4.9467106 18.505707 -24.73995 -11.40266 -9.317538 17.696497 16.68864 -12.71202 0.6480289 13.784486 20.45117 -0.6233193 -4.6232777 0.6288938 -2.6708226 13.471916 -1.4460849 7.747305 3.5008872 0.3479871 -12.210453 8.381524 8.703909 4.887004 -12.229079 -12.563196 -0.28525475 -9.644682 -14.331621 3.6405292 -3.383434 18.4445 -18.087233 -14.483668 -19.190746 4.222477 4.0368366 -6.1957674 2.7016835 17.92487 6.142306 18.594543 9.4239235 0.8762892 -13.388781 -1.0912559 11.057461 -22.237274 29.32868 29.903366 -5.3748026 7.5699167 29.695463 2.486338 -20.144087 19.062056 18.235405 -8.337569 -8.225374 -1.6651578 38.690975 -0.6343601 -6.497029 -9.817531 2.8032699 18.487402 24.600082 -34.33657 -5.5984607 13.757342 -17.949615 -2.2568226 3.660579 -3.5772629 -17.15031 13.404063 -0.5667542 -3.7340078 18.135145 12.925129 22.887451 -11.139208 -26.913727 1.4339422 -10.069906 -19.20936 7.463782 -17.233953 30.775936 10.64941 -14.520424 2.620823 -6.8815045 19.918295 5.6798677 4.8070483 -5.6898932 -10.706872 34.47986 31.742277 -31.306927 -37.518433 14.99881 -5.7164626 -14.355573 14.79264 16.945505 10.14062 -7.259368 6.291922 11.989575 19.833017 19.063244 21.081198 6.3969917 -14.333053 -3.4269216 1.2752981 12.890786 10.754362 5.8971896 -3.7586694 -12.02394 -7.125961 6.174913 17.717512 -3.8863833 -8.243504 16.120937 9.145828 13.569621 11.621337 7.465233 -1.2747821 1.342686 -5.540855 5.9238195 11.625537 -20.75229 -0.75106543 13.048499 1.9467583 0.08042019 11.244092 -13.290901 10.885658 -27.014273 2.8240814 -7.709478 12.906504 -19.787725 16.65643 1.4204986 6.664475 -23.434464 -10.532812 11.957953 5.2927837 13.262669 -0.47658962 -7.9417567 1.2992109 7.6665154 6.186934 0.70943683 -5.5714626 11.420166 -9.208379 -3.7383864 -4.311766 -15.005407 6.4358416 23.033226 8.201928 -2.5590127 12.145454 -9.282754 -2.1580458 21.52878 -5.9543276 5.5693426 0.07149869 5.7443285 -17.931019 -5.509769 1.4211819 4.9720774 5.9376373 10.79082 10.648153 19.786036 -13.749465 -3.4082186 -2.2357771 5.4351554 11.732178 21.223074 -1.8909012 -3.4594197 2.7449744 -6.2108045 -3.4725397 -17.73244 7.130398 0.85049796 9.775217 21.885296 0.17930156 -1.3592367 5.8534904 12.835105 -3.4982247 31.019753 -4.2271986 17.493399 -14.615562 -8.149674 -23.680819 0.7107961 0.14494121 14.773787 8.469819	Leu-Ser-Glu-Thr-Glu-Thr-Lys(Ac)-D-Leu is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine, N(6)-acetyl-L-lysine and D-leucine residues coupled in sequence.
10607	-5.764704 2.721469 -2.566733 0.6396383 -1.4319338 -9.266764 -8.135743 -2.077311 1.9560516 2.8394797 9.286575 -10.802905 -1.5912507 17.747677 7.822654 2.8972638 6.818161 0.40988997 -16.272846 9.9318075 -1.255379 -7.2327495 -3.1102207 -6.128227 -4.0908046 1.3306592 -3.5926208 14.193984 1.583769 -1.6350689 7.443633 -4.854632 7.1461315 7.6318 4.0110517 3.2706165 -1.4514132 4.478628 -1.3537251 -5.429677 -5.570965 5.775821 -1.0106966 -5.750175 6.6137004 -12.0400095 8.87254 -8.183437 2.4262812 8.242507 7.888195 -6.6499386 8.0494375 3.9493542 3.3338234 3.860028 -7.790227 -0.27097142 -5.129879 -2.050719 -2.506041 -4.421359 -7.9440584 9.151752 0.75211424 -6.686476 5.298637 4.1734395 1.8994164 1.1396317 0.515687 -0.28506112 -0.27078587 2.2335198 0.44141543 -4.177058 -13.377203 16.789272 9.98307 6.4091835 -1.1226518 -4.8651085 1.5393934 1.1874225 2.200789 -4.331775 -0.3394339 -8.019216 16.628002 -5.362776 -3.4382339 -4.9509525 0.084588125 -1.336391 -2.011909 2.0789006 3.7900004 1.8906922 -0.34431243 -3.182819 2.7358415 -11.560819 -11.554806 -4.534378 8.53696 5.209633 -1.0246525 -9.162008 3.2856042 4.469251 -4.83541 -1.6122968 -3.184917 -1.8468387 12.01121 -5.7580175 -1.0506643 0.73254204 5.706373 5.033633 5.9866166 1.1220214 -3.845378 -0.82172644 11.07997 -14.949871 11.043829 8.0805645 -8.672735 4.8792553 1.3244944 2.915687 -11.133851 2.9910479 14.853488 8.815862 3.2502437 -1.4989731 4.837027 10.641888 -4.334611 -1.0538118 -2.602402 4.05623 8.895055 -7.890778 -1.6703074 0.49395066 -9.784987 1.5654862 6.5400367 -1.9925494 -16.078064 3.235831 -1.416006 4.396864 11.458829 -1.6388353 3.4486084 -9.763699 -10.307303 0.8493476 -3.0014515 -3.142866 8.094298 -3.9231267 12.966105 8.347918 -6.030306 -6.7060394 1.6183457 3.8857083 8.063751 -2.2369711 0.13970049 -2.8502243 4.2613173 7.5710754 -4.2177906 5.256977 -0.012074476 1.6462581 -11.26659 -5.338369 5.33763 -3.3283403 -3.8931043 1.2714039 2.935393 2.1700265 2.8246605 -3.313837 2.7931454 1.7559806 -4.061463 -0.05070561 5.287064 -4.144665 1.0697092 1.0046362 4.7931833 -4.939298 3.7402632 6.716661 3.5524154 0.46806452 -3.491831 -1.7502387 3.145728 4.3406577 -0.5522909 3.2634294 1.1078621 -5.9393463 4.063074 5.2662506 1.07204 3.5979447 -2.6531024 -2.5037625 7.377246 -11.692908 -7.6026716 -0.37316638 -5.4545217 -6.4628515 5.5350547 -2.5183594 0.9968644 -5.162 5.6992664 8.809657 4.550448 -1.718528 -1.4772978 2.6018424 -2.8536818 2.8569725 -3.8725917 -3.349302 -2.0989199 -9.333979 -7.4905496 1.0344641 2.363784 -2.7668374 5.369115 0.1567862 -4.8510723 -3.1082485 2.659605 8.204809 5.633112 3.8536415 -4.556314 0.92659926 3.990044 -8.322628 -1.410335 -4.46956 -4.53044 -7.5960846 -4.382453 3.8177955 -9.899008 -1.4422784 -3.9798658 1.4202684 0.6138626 6.2127957 1.838587 -7.5921807 1.5251334 9.455164 14.23454 -4.766299 4.3006063 5.3127937 1.393569 -1.0062022 -15.657753 -7.232075 -8.544518 10.968281 8.557315 -8.019299 1.2964058 -2.8270173 9.709405 0.25274414 -0.3992732 -0.66331494 12.626544 -3.6211107 4.3095365 -8.527343 0.2844736 -5.372148 1.7288319 9.930038	Podophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has a role as an antineoplastic agent, a keratolytic drug, a tubulin modulator, a microtubule-destabilising agent, an antimitotic and a plant metabolite. It is a furonaphthodioxole, a lignan and an organic heterotetracyclic compound.
3084331	3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.2017329 -0.10436867 -2.348822 3.7085888 7.691194 0.37598056 -0.6153859 2.6581476 -4.411511 0.17959963 -2.9748485 1.5123883 6.21899 -2.2960534 -0.18237172 -2.873466 2.5510385 -1.9039054 -0.18713234 4.184838 4.3383627 -3.377952 2.3276637 -0.80955696 1.6129764 3.950261 -0.16853468 3.2399952 -1.3233074 0.2495665 2.445736 -5.2711973 -1.266085 7.475831 -2.061561 -0.81614816 1.5292224 4.3041863 0.1663262 -2.2904654 -2.6176562 2.6612263 -4.392156 -2.9112058 2.3332713 -3.008215 -1.4259062 6.517073 3.870865 4.718808 -1.8210628 0.33062473 0.52153194 5.3858533 1.5229963 -5.0360694 3.489444 -3.2816572 9.454905 -4.438087 1.3123088 -0.8892502 -1.9683809 0.5549947 -2.1962318 5.0778384 -1.5861275 2.9628978 -2.650801 -0.3995014 1.4777323 -7.5594697 -5.046322 1.0784541 4.318208 0.99868387 -3.4401634 -4.119605 -3.8440874 3.1451168 -3.325637 0.3006715 0.770636 -0.92917013 5.053655 -3.0917187 1.2728869 0.4660434 3.0121202 4.266296 1.0733533 2.1192918 -1.8851054 -0.3318223 3.9583197 -7.316956 6.28266 2.5624132 -1.862126 4.4264503 4.168052 1.34353 -7.8766413 1.0816312 5.4550433 2.1091602 3.1771345 3.275008 5.783273 4.5981607 -3.943864 -0.16264695 -2.8475242 1.2231771 0.025464654 -4.20145 -3.0738788 2.6156719 -3.1223874 -0.2421771 -3.3091624 -2.1937513 -6.422704 2.7520695 2.5968478 -2.5157993 2.930533 2.530652 2.1429222 -3.0235038 -2.7788906 0.8053644 -4.032504 -2.8871703 -5.196276 -0.87674755 4.478197 1.6895833 -2.1252985 -1.8394115 -0.76828927 3.7413418 0.8673488 1.2958335 -2.8895757 -2.5309167 -0.314964 5.5565896 -1.7353973 0.48115826 -0.5234455 3.7332494 -3.4629486 -0.4967753 2.8655274 -1.8449655 -2.5697012 2.060711 0.7439259 2.692177 3.492691 3.6841161 1.782929 -3.641924 1.9320949 -0.80254304 2.776958 -0.40451872 1.9336531 3.1244922 2.6995306 0.15753004 2.8791683 4.1530175 2.2254817 2.581716 2.654546 -1.2518079 1.2427247 3.5706687 1.2112403 -1.5149176 -2.7112556 -2.3013663 0.11955153 1.9339364 1.1776962 -0.91055703 -0.48204994 -0.27095208 1.5165491 -4.20947 -2.1009908 0.35392833 -0.95794857 -3.7947989 -2.0261364 0.11253514 -1.1050147 2.6368167 1.3925719 0.35992777 3.1362956 -1.9905536 2.7538972 0.7445055 1.1810699 0.43496433 -0.09423067 -4.9182386 -4.3117085 -0.41330525 -1.2332988 1.7037752 -2.5186565 -1.0314298 -1.5486403 2.5623906 -1.5268534 -4.2034802 0.9066928 1.266751 -0.24477233 2.8389502 0.3433572 3.008754 2.7535996 -1.6005106 1.526639 2.1688137 -4.371602 2.2237568 -4.0623503 -0.70285386 -4.101759 -1.424253 0.97291076 -1.7653661 1.6058596 0.69518054 -0.5144322 -2.6156988 -3.8243992 3.241543 3.4536717 -3.366594 0.65502477 1.0667145 -0.89861345 -4.2586346 -6.6020246 -1.7084768 -0.6788689 2.9637344 1.1939015 -4.9429765 -6.5858626 -0.382937 4.6372437 3.1034944 -0.059272826 -1.6553633 7.8136806 -2.0242038 -3.9270499 -8.302872 0.4324245 -1.7965754 -0.7921287 3.7747447	(-)-Tau-muurolol is a cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration. It has a role as a plant metabolite, a fungicide, a volatile oil component, a marine metabolite and a bacterial metabolite. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes. It is an enantiomer of a (+)-Tau-muurolol.
16211236	1.5238777 2.9503396 -3.599223 2.1215494 -2.7309988 3.3934624 1.8211247 -2.1433995 -0.2767185 -0.35161453 2.5981712 -1.652386 0.048192143 -0.3408866 -0.5483955 -2.1249373 -0.5612927 -2.1586132 -2.4506378 3.3425865 -2.4897017 2.7153673 -0.70755655 1.4644887 -2.2101445 0.63891983 -1.5918224 -0.1451344 2.044529 -2.1534822 -2.103781 -1.1392256 2.2913225 2.372451 1.5672688 -0.78565484 1.430794 1.3129882 2.9265707 2.8516853 -2.3749063 -2.84147 -1.5159733 -1.3106471 0.14840941 0.20121722 3.779534 -6.1214495 -2.8375661 -2.4162624 1.9778678 1.0844636 2.8081102 1.8319498 4.069408 4.33732 -1.3502151 -0.57698774 -2.7087178 -0.04086891 3.3391519 -0.3205697 0.30800214 2.441872 -1.9964684 2.1406875 1.4179385 4.1110673 -1.9721062 0.653245 0.179017 0.92144513 -2.1833355 -1.9798491 1.1226298 -0.2038976 1.7038436 0.4517555 3.9755986 2.8035975 -0.038911283 -1.9665376 -1.8477155 2.0754662 -1.1932294 -4.0484314 1.2128742 1.5507841 3.269005 1.2627573 -0.35246694 -2.9257975 -1.2289401 0.07964049 -3.1617913 3.182527 2.3801131 -0.85259855 -0.52887905 0.3123333 4.871063 -1.9266039 -3.365451 -0.24871933 0.03409695 -1.4508238 1.967591 3.26127 0.21026781 -0.42858315 -0.6421449 1.7779309 3.0792785 -0.19796503 0.30272076 1.573111 -0.77886814 -2.4166138 -1.3654548 -1.0289054 0.44794738 -2.7869277 -2.533452 0.63886815 -2.7046933 0.46853134 0.23035133 0.4504159 -0.43759584 0.5855003 1.1970114 -1.1435478 -2.1620722 0.7540246 1.6507595 -0.45428193 4.2820163 -0.4373702 1.3209915 -1.5409888 0.5359874 1.7107748 -0.105521336 -0.86438286 1.8061427 -0.30355656 -2.574101 2.5570192 0.91230994 -0.1307759 1.3625354 -1.700293 -1.5660722 0.21941611 -0.956896 2.4541569 3.9315097 0.33614737 -3.9066975 1.5036573 1.1536657 -0.9248253 -2.9204383 2.8103275 0.86823934 -4.423683 5.097525 1.7908417 -2.0546875 0.91265994 -1.5357991 -1.8742701 1.5298595 0.617221 1.7086165 -1.2137439 1.2627143 -0.5623428 0.8656095 -1.2174485 0.5374601 1.0660218 -0.030317351 -3.1308815 -0.4196211 1.8394681 -3.7684376 2.6205783 3.7496734 -0.47831577 2.6583588 3.4082112 0.41783077 1.1545099 -0.9480232 0.9224425 3.7913215 -1.3828937 1.5789616 1.233984 0.7914212 -2.831384 2.9352965 2.2665453 1.05355 -0.16563106 0.046841055 0.16509704 0.6419244 3.2124586 -2.109215 3.349804 2.3634977 -0.16278404 3.334961 -0.2084825 -2.4114742 2.354643 0.32743412 2.7868426 2.3907218 -7.3441906 1.2441715 1.9664216 -1.5510205 -2.5135 -0.57291293 -4.775622 3.446689 -0.32711688 5.4998145 4.1352916 2.202797 3.6933622 1.4927711 1.338736 0.0074856 2.286871 0.14646712 2.5744395 1.3796229 -5.5501413 -3.4253242 3.3680315 -2.842189 -2.6769214 2.7352595 0.10213087 -5.341913 -3.5345535 0.09653013 0.57161534 3.7969964 4.0371304 0.15784383 1.1648287 0.35597658 -1.3316638 2.2663426 0.7493545 0.45840502 2.0052817 1.1520227 0.8447955 0.23865297 -2.3890264 0.30288604 -1.5916405 2.676314 0.86347055 0.50957286 0.92869043 2.0544062 1.7621938 4.578596 -4.6954107 2.3799913 1.4649861 -1.7664485 -1.2788944 -1.5853443 -4.2254996 -4.539199 2.728132 3.747372 -3.8803687 -1.6953753 0.34672508 -2.2766857 -0.29704574 2.3747687 -4.070887 3.0122423 -3.902695 1.9665074 -1.9674125 -1.7940226 3.0874557 2.8706303 -2.6566148	Iron trichloride hexahydrate is a hydrate that is the hexahydrate form of iron trichloride. It has a role as an astringent and a Lewis acid. It is a hydrate, an inorganic chloride and an iron coordination entity. It contains an iron trichloride.
131708335	4.000284 13.311305 -1.8156261 -21.778887 -8.599873 -17.236513 -6.727498 13.830638 -2.70567 21.554333 18.295362 -15.140917 11.394292 11.803248 11.408813 -20.006023 12.757946 0.12672934 -40.740635 -9.426596 -3.405891 -20.395063 -16.309338 -25.200476 -16.150328 -0.63234913 7.502823 42.98794 -13.252492 -19.178957 -4.4474287 -1.7224827 7.308621 9.855264 33.03304 11.872577 -1.9698324 17.555534 0.68505716 0.24648213 6.7617927 -7.59807 -1.5530474 -19.512066 -23.34235 10.473495 1.3061264 6.712798 -4.6169353 17.826305 24.547346 -11.133068 26.389738 22.072636 22.016537 -9.559974 -9.62508 -4.7463202 -7.2068925 -18.510035 15.322845 -19.782507 3.2626162 29.66053 -11.457963 9.454579 9.441638 -7.9638586 21.473951 -5.2246714 13.187972 13.6310625 -33.360218 8.660279 -7.607264 0.50136995 -24.655344 11.415003 9.779678 -11.251254 -18.462065 -4.078873 -9.908485 10.195867 5.4206605 0.16997167 10.557886 -2.7475705 20.847351 -7.835415 -3.4432063 9.255733 24.031107 3.2354536 -3.508502 -2.4237292 21.155716 1.309079 12.138126 -4.5098243 13.954313 0.72051334 -24.358253 -11.166122 -10.338351 12.287871 -1.6288939 -4.798231 17.092272 15.58236 -14.761194 7.889618 -26.032219 -4.6991158 0.87804884 -11.621346 -14.235833 8.356609 19.974785 32.460148 29.791647 4.4249268 12.010115 9.875764 7.1753163 -48.42169 30.020779 28.152933 -8.647426 27.504599 15.704025 -4.03003 -28.341135 21.35618 33.00173 -3.9977453 3.5079467 7.45761 52.431732 28.306362 -20.246485 0.22318959 -2.4518855 19.75996 26.269342 -60.80804 -8.774943 18.859608 -41.41872 6.428146 -8.037635 1.7222075 -43.75787 15.802387 10.347505 -1.2421356 23.366137 36.929306 48.465767 -17.749916 -42.95296 11.927218 -12.667284 -23.612656 11.39626 -5.1857452 16.740715 28.33144 -24.400234 6.945108 15.764497 32.363625 0.17768118 7.127986 -17.105665 -9.100744 37.05071 26.780819 -11.977343 -15.774974 -4.705188 3.027522 -23.516197 -3.1794176 21.697163 6.0548935 -8.930873 -1.9591568 2.3338883 5.1269546 4.3167896 37.53562 12.002273 -7.2877994 0.9286608 7.2227063 19.154705 1.8578917 3.9425004 12.467942 -5.667641 -0.2004038 16.041098 20.646273 1.1726025 -5.192939 5.036713 -8.907939 9.569938 8.005627 -15.616903 7.7014246 -3.1069064 -24.30207 6.551009 -4.0616174 6.4511557 -1.6908555 26.535915 -7.434378 -3.1928477 21.978453 -18.483662 15.488057 -33.688423 9.328237 -13.765514 6.4675946 0.65662646 8.310642 3.1208606 8.63586 -10.123507 -15.160639 8.361864 3.3809996 17.76218 -15.925287 -16.822046 -23.013056 -4.635031 9.006294 0.09074041 -12.486338 0.83838266 10.682641 -0.013589652 -2.4834223 -8.864427 21.078432 9.720009 -0.9473143 0.10324043 5.200998 8.55569 -2.3966563 13.29856 -23.168549 -11.528282 -5.949461 -6.830527 -28.684801 -8.76408 -0.91774535 5.401446 14.696207 13.00386 9.945941 15.83002 -8.451558 -12.669819 -4.1505404 13.627602 5.7747235 9.357425 27.09246 -1.6126618 -4.0416093 14.254164 3.6219435 -22.519981 20.783998 -18.687647 -6.380892 21.666636 -7.9331803 -5.287778 -9.038168 30.636078 20.220211 23.958185 8.028185 20.714787 4.8906903 2.337553 -20.757355 2.5220017 11.828441 10.903818 8.83117	Alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate.
70678934	-11.654064 24.131819 -23.479826 5.4296994 -10.385298 -21.050247 -11.721897 2.6124835 -4.0402627 8.407769 -1.8831203 -35.488117 -6.989823 16.46104 -13.412057 -0.7195825 3.773489 11.383965 -41.46834 8.425181 -28.043898 -22.565472 -15.632587 -27.812586 -17.095968 17.711617 2.302321 30.148417 -16.13769 -17.032003 1.3471239 -18.297201 7.010805 28.880558 29.914112 11.965904 -18.349976 1.9814672 -20.070969 6.6156883 -0.49060917 -3.0292654 -7.7206955 -7.169408 -27.550714 -16.437513 6.296481 16.986135 5.1261945 22.612043 19.404358 -2.454261 16.555353 15.039435 1.6894648 -5.5306478 5.087286 -1.256048 -7.3361425 -8.317644 -1.8913728 -11.824347 4.9508553 29.69801 -7.2881465 -4.560608 23.817455 26.215036 0.38906896 -3.6033437 -2.848857 19.515293 -23.408787 -11.691654 8.505186 -17.873552 -23.807938 38.064945 24.57145 28.86173 -5.625566 -20.87728 6.977693 33.995903 6.363528 -10.925676 21.837236 0.7671352 47.60149 -26.917307 -1.0444684 -9.336121 1.1489232 4.9445553 -20.508316 26.11233 1.823187 4.210516 -6.1080456 1.6527587 1.0601405 -13.73387 -37.274483 -6.0100646 33.45752 2.685419 -2.3192868 -3.3946228 -6.560528 36.499783 -20.395649 -19.734295 -26.390896 -6.50215 35.08662 -11.812934 7.870931 4.511496 25.042131 30.137745 13.326237 -0.3944778 -40.763866 -9.178311 27.662321 -40.101795 50.475594 25.650873 -1.7857474 31.908033 36.182922 -17.667618 -30.67124 20.648977 50.093838 0.20615488 21.465445 10.467804 32.84453 23.735329 -12.550715 -15.160089 -3.2481241 31.299084 40.16574 -14.40465 -12.607266 30.063194 -24.15846 -5.8867054 9.789378 -3.0444314 -61.814518 5.939645 -2.4024208 -10.910685 44.456627 17.194769 24.95086 -27.346592 -23.659306 10.130032 -44.2739 -17.041542 12.906107 -15.115068 45.788593 27.331356 -18.684578 -16.575281 -10.198106 27.705288 20.763918 -11.125515 -8.441325 -17.407562 22.690773 39.218067 -19.658627 -1.4285543 -1.6820391 1.1826843 -23.187963 -14.752644 26.312077 -15.530795 -0.8426764 17.626083 27.180809 8.840817 24.907444 31.397732 9.115555 -8.038282 -12.5040245 14.381459 12.069397 12.297115 4.182992 4.799048 -3.4003108 -24.230776 16.815052 28.351368 9.284216 5.9334426 7.6769724 -20.250505 4.12526 5.715223 20.404396 4.838852 11.968572 -5.2838683 16.395082 13.345644 0.08265971 -3.2144506 -7.2805877 -9.850062 13.337765 -36.290894 -14.228858 0.2724205 -47.90825 -18.17765 -3.1549635 -12.72196 -16.793941 3.205089 0.8716055 13.803755 5.759318 -4.0139575 5.8645964 -6.630359 24.676222 1.8125278 5.525161 -10.079987 -3.2098708 -23.304468 -8.167998 1.3156157 6.4566483 -11.911025 5.052336 -2.6594124 -5.7759476 2.9283338 41.55203 14.638417 -12.685788 19.338991 -13.222036 12.80137 24.866438 -30.329882 -9.062941 -6.4265213 -8.11313 -20.624031 -30.525492 2.922616 -16.391394 2.0826688 5.268256 -1.7617062 24.319328 9.157538 0.9177818 -17.52419 -14.432908 16.134438 26.312351 -2.059293 7.278839 -3.1292825 -3.695054 -25.19526 -40.58164 -14.859081 -15.819913 16.855812 33.6755 -20.05936 -18.346722 6.8456984 38.272186 5.5602126 5.1592317 -16.911976 46.60204 -15.98136 -0.30296308 -35.48348 15.740533 -12.195355 -1.4274414 17.00695	FR901469(1+) is an organic cation obtained by the protonation of the amino group of FR901469. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a FR901469.
1047	-1.8009841 2.5827758 -1.7761436 -1.6405637 0.45529836 -2.897415 -3.9623985 2.0504696 -0.34754694 1.7433748 0.954684 -2.525985 0.67793256 1.9654434 1.8439037 -0.59776276 -0.0507804 0.6077922 -4.0050178 2.2267585 -2.511578 -1.17963 -0.86790055 -2.4291048 -1.3325913 -0.42260173 -0.9674995 2.1584277 -1.7515987 -2.7175653 0.5067116 0.3213116 1.9670861 2.0546436 0.5880801 1.964915 2.0367925 1.2048204 1.1729083 0.52097803 -1.7921826 1.8891233 0.70614666 -0.3693744 -2.0672634 -1.1629827 2.9025347 -1.6743531 -0.941051 0.79307055 2.8921387 -0.38396072 2.1773038 1.97692 -0.032448977 0.17828643 -0.90855694 -1.2171557 -1.6967566 -0.97214115 0.12579018 -2.1699867 0.8458159 1.6817219 -2.4684186 0.6591849 -0.15653795 0.009404659 -0.1672225 1.4504721 0.07239893 2.0328052 -2.2644198 -1.3002918 -1.9403524 0.9056473 -3.3122334 1.28147 1.7511673 2.749703 0.74866325 -0.84781766 1.7708744 0.56526506 -0.69651324 -0.009311824 0.42081565 -0.3225416 2.3491108 -0.90215296 -2.8080475 -2.4190078 -0.21032658 0.86819845 -0.20272675 -0.065863594 -0.39296812 0.35723117 -2.242917 -1.2354587 -1.2390997 -1.5631105 -1.8763607 -2.5055506 1.146734 -0.37569028 -0.55760807 -1.2429843 -0.69551295 1.2310368 -0.34192318 -1.6953421 -1.9788696 -2.2081594 2.1369417 -1.4904381 2.0977166 2.573432 2.0238936 2.1693368 1.2112815 -1.6490307 -3.015863 -0.52133125 3.0183446 -1.6383 4.8045077 1.9030626 1.110617 0.34385377 1.6323172 1.7314116 -3.5091283 1.1081017 4.2663484 1.4054811 -0.33118394 -2.5943928 3.4266052 3.175008 -0.0005861372 0.41633058 -0.3714886 1.8426975 3.1803713 -5.313572 -1.0271069 0.9415959 -4.0765734 1.0081134 3.2183692 -1.2574844 -4.3823776 0.006422071 0.38335156 -0.99151874 2.3931134 0.34143907 1.8021575 -3.1464188 -0.5308549 -0.10594973 -2.480615 -0.56033766 0.98760855 -3.8341448 5.1502867 0.6512401 -0.5549538 -0.903261 -0.33280557 -2.570216 4.0488443 -0.7619886 0.96624553 -1.6823267 1.1088326 0.12474569 -0.49805993 -0.2916498 1.9986544 -1.3522303 -1.4984869 -0.76529044 3.2956667 -0.3672808 -2.463467 1.1350203 -1.522082 -0.48652145 6.204548 -0.32090876 0.23399925 -0.7281357 -1.702208 -1.6562629 0.28285533 -1.2574391 0.1794537 -1.8225994 0.76087034 -2.705941 0.63397104 2.7196336 -1.6465025 2.4985836 1.3545786 -0.16990551 4.2424107 3.139237 0.82661486 2.8994818 2.1547055 3.0942624 2.8658006 1.4346502 -1.4310141 0.8709125 -0.09444374 -0.5021005 0.8930662 -4.5734854 -4.064364 -0.58861834 -2.656894 0.551866 2.2514896 -0.81160927 0.8170883 -2.1170788 -1.6449631 3.4936213 0.14721972 -1.7468936 0.2921919 2.0979033 -0.7243988 0.20122825 0.8756538 0.26107985 0.2674694 -2.6762109 -2.8716328 0.3849447 1.0152751 -1.739898 3.06091 0.7334661 -2.178256 -0.92361 2.4237943 1.048 1.6146047 -1.223303 -1.8074741 1.2727268 2.1336703 -3.1667216 -0.27712166 -1.8254998 -1.3701017 -1.1712548 -1.935315 2.2039974 -2.4284184 -0.6496338 -1.3466496 0.26258472 0.38116047 1.3216612 -0.06579457 0.84776014 2.596089 3.9341857 4.755708 -2.4484975 1.3466837 0.3955938 -1.941091 0.18509242 -1.2377442 -1.3851931 0.15063228 1.7902937 1.8518093 -2.4387414 1.5179393 -1.2240793 -0.2811023 -1.6909894 3.298572 0.4676414 1.2971594 -1.3541076 0.05705381 -2.1067672 0.5379592 0.5109159 1.1832561 1.347807	Pyrazine-2-carboxylic acid is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as a drug metabolite and an antitubercular agent. It is a conjugate acid of a pyrazine-2-carboxylate.
51136360	-1.2301179 8.312381 -1.5240308 -2.4117866 0.28536153 -17.395658 -3.5651696 1.8612815 3.3880472 2.515925 4.626735 -7.988968 -3.215326 11.315943 6.1552963 -0.70495963 6.511354 -1.9293324 -18.042757 9.160281 -5.602717 -11.169454 -4.523981 -8.17179 -2.4719262 1.7872541 0.85135967 9.758696 -1.5749321 -3.1733773 0.22778346 -0.7127619 6.283919 8.1792965 7.1682377 3.2224405 -0.08666136 5.092051 0.47449026 -1.9940841 -6.9946027 4.8633695 0.7701494 -5.0278215 0.19835952 -4.057061 6.7158575 -2.0605679 -0.25926188 12.485451 8.185169 -0.6673647 6.3555818 3.2760396 4.32073 3.5372093 -7.649631 -0.21741982 -3.9936454 -0.9891684 -0.11297372 -3.6130493 -3.3561401 3.595606 -3.996459 -0.85459924 2.805915 4.6435494 -1.9756811 0.3734249 3.2965405 3.0027242 -3.4528887 2.1065538 -0.50581586 -7.5532856 -13.460514 13.21371 7.0284934 7.433634 -1.3219179 -8.25469 -1.3415792 1.0315527 2.4553292 -3.5885444 1.5077198 -2.6985855 10.389425 -5.2755594 -1.2677554 -6.8059278 -2.6658652 2.7638571 0.025485486 -0.51724464 4.194052 1.875467 -5.1805353 -2.202232 2.95403 -8.816988 -12.441167 -1.8896843 9.956915 4.2596817 -2.778568 -4.5930653 1.785197 1.0388197 -6.2781253 -0.945052 -0.34734327 -2.386375 12.727615 -8.82999 0.6605494 0.92388755 6.673742 9.214198 6.805856 1.0029713 -8.914103 -4.768973 10.737926 -14.108969 11.513708 8.292714 -9.097936 5.2995987 2.0695283 2.657906 -11.510812 5.2936673 18.885077 7.596639 1.4934742 -3.708305 8.438539 12.294599 -5.0594893 -1.5778395 1.110908 6.4207306 17.058893 -8.947266 -5.414138 6.0922823 -10.511351 2.8705966 11.827318 -2.7530212 -15.431772 2.9844313 -2.4702377 3.435821 12.8858385 2.6217804 5.547462 -10.218327 -10.056427 1.3925053 -4.3017225 -3.3300867 7.3095794 -3.8786318 22.142746 7.180325 -7.215243 -6.7374506 1.2211068 5.1481853 9.46056 -2.831471 0.22579813 -1.548065 7.6936727 5.3147187 -4.8884764 4.893512 0.11098082 -0.63377714 -14.370482 -3.4270096 3.9018373 -2.7666707 -3.8499758 -2.1069293 0.22442888 0.3428774 7.5862637 0.36918038 2.93497 3.021603 -6.827456 1.4891322 6.848286 -1.0269996 -0.72388726 -0.60771096 1.9376254 -9.239511 4.6086893 9.225413 2.4264002 0.54117167 -2.2432706 -1.3838992 5.175899 5.0098624 0.20873058 4.591578 -2.5336435 -3.2311087 3.338247 4.8485975 -1.7440709 1.665628 0.94627225 -5.6235237 2.327252 -9.892431 -6.479797 1.9359018 -6.53727 -6.2181835 1.5344745 -0.8920236 2.7856855 -2.0601835 4.557251 9.0319395 4.852908 -0.94369096 -4.981869 -0.0012258887 1.4214561 0.71550155 -4.476672 -6.067553 -2.02122 -7.6327257 -7.3251667 0.51574737 3.430093 -2.4249835 3.2905443 -2.4393384 -3.461287 -1.3606868 4.291758 8.68265 -1.2362334 3.6083574 -0.9177973 4.121802 4.664689 -11.227918 -1.9670584 -2.899417 -4.899113 -6.4595356 -3.9452853 3.3275633 -8.17367 -1.7009845 2.9094896 1.6324832 4.2519884 3.6946073 3.091485 -1.9358618 1.1437365 10.393172 14.022897 3.2027955 3.1553118 1.8905417 2.9026425 1.7766039 -10.047113 -8.388466 -3.3489757 6.4193645 8.232734 -8.867317 -0.6870827 -2.7297206 13.154333 2.9993465 2.023934 -2.913942 14.416399 -1.8284901 2.2728608 -11.41812 3.0321765 -5.9227347 5.4242473 6.517865	Naringenin 7-O-beta-D-glucuronide is a dihydroxyflavanone that is naringenin in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucuronosyl residue. It is a dihydroxyflavanone, a beta-D-glucosiduronic acid, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a naringenin.
122391342	4.4648733 8.454021 2.2808583 -4.4319043 -2.9774 -7.054677 -6.3655686 0.49817997 -9.436625 9.247826 14.045628 -5.8197765 3.9155984 2.836901 2.8472621 -4.904422 5.991748 5.390876 -13.0987625 3.8357477 -0.96882296 -2.7070742 -1.9079072 -8.083315 -6.5010357 6.4850526 2.4637103 12.654748 -2.981086 -6.857688 -0.52694964 -7.1794796 -3.9621725 4.937662 16.280804 6.142344 0.035237834 9.41127 -0.034416843 5.1688437 1.0669793 -8.506131 -1.4750929 -1.0280874 -7.9123344 3.310659 0.22610573 1.7490559 -3.5258546 5.592297 9.679613 4.485909 8.88723 6.4552946 4.5857153 -5.1530666 -2.298138 0.91246754 -0.6932263 -3.788152 1.2560655 -9.1162 -2.4312904 11.74282 1.9536256 0.36420187 3.5207815 0.5554274 5.6703205 -13.000141 4.607837 -1.8655007 -4.5949073 0.37459135 -0.61238205 3.3212342 -4.9537683 9.460213 3.173336 1.9897778 -3.5160446 0.17487773 2.887283 10.468537 2.534796 -0.24853024 -1.3432285 -0.3665377 8.4177885 -9.462536 2.1381166 4.024135 8.302483 -3.1945865 -4.269725 -1.335713 -0.26763946 1.852989 1.5190865 1.6695695 4.3905973 -0.1988239 -6.57411 -0.55710304 -6.8010855 6.4235473 -0.16948734 -0.5879835 4.8185234 7.30601 -5.120774 1.1102192 -11.182495 -5.754355 0.5136533 2.2820907 -8.279504 7.1934185 8.193233 9.380969 15.536806 -0.30430543 3.873015 0.40704757 11.13137 -21.709234 11.347686 13.940036 -7.018015 12.034514 9.854247 -8.024015 -5.5754914 3.9852514 10.386809 -3.168024 5.60305 -0.3464128 12.06185 6.6638346 -1.946097 -0.7072846 4.1012826 6.1013927 10.397781 -13.890176 -3.260718 11.450132 -8.64916 -1.7850251 -0.63867027 -1.5680751 -12.462638 0.9508926 -2.2756243 1.8610642 0.92442703 8.373288 15.184453 -4.6624837 -13.451751 6.442332 -1.5519568 -5.51209 10.044126 -0.22786881 4.040028 11.614887 -4.8114142 5.244176 0.019527227 7.0665374 0.5413975 3.8119457 -0.10895312 2.385048 11.750897 3.5615141 -4.3350434 -2.6419442 -0.26962367 4.423978 -5.0987105 -0.20682816 7.232084 0.6448753 -3.7391834 -2.6323683 4.303524 6.3035555 2.267728 10.061372 0.99341255 -0.23047322 2.1208336 7.60146 6.7513423 3.7337875 5.893867 3.248894 0.50529826 1.7115228 2.8889594 1.7386934 5.2376294 -5.2740583 0.8065282 -6.3926864 2.0483646 -2.5973058 -3.4187965 2.247169 6.6228065 -10.399466 4.0287514 -3.1268458 2.676785 -8.454091 4.934191 -4.7991757 -3.8409 9.000465 -6.5552626 4.5037274 -15.857938 3.907578 -9.671679 -2.7995856 -4.846871 4.811621 6.1384077 1.0549775 -0.07621354 -5.172719 3.3830514 0.52159166 12.2963505 -4.284408 -9.919828 -7.842139 -2.3424075 -2.018051 0.3510179 -3.050156 0.21729408 4.743214 -2.4642267 0.3757106 -4.5783615 11.972782 10.704853 3.0089808 -2.5005445 2.533396 6.249808 -3.815647 10.673357 -3.428893 -10.928029 -6.6014767 4.553928 -5.473201 -3.8188012 -3.975974 1.5236602 1.8784702 8.103442 -3.499051 9.984593 -2.538134 -6.246635 -1.1070477 1.5814008 2.455513 -0.527092 14.135332 1.1660274 1.7912655 7.721642 -4.8680725 -7.063555 7.272929 -3.26893 2.2443073 7.535143 7.170511 0.0087617785 -6.269748 8.695252 7.8400207 4.8497972 1.104873 6.8678193 -1.1571192 5.025908 -1.820842 2.0487225 1.2840937 1.0722941 1.8474233	(4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid.
132282465	3.33049 4.2571125 2.698146 -6.2718387 -0.006697923 -8.801986 -2.4231849 4.10947 -0.6432344 4.873026 5.206544 -5.6684856 -1.4286358 0.9446455 0.44859242 -2.2133675 2.1126504 2.4988995 -14.3921585 3.359192 -6.0232406 -9.077477 -3.6909885 -11.8595085 -6.260078 6.880148 1.7307363 11.333705 -3.8408911 -5.4445167 0.5444503 -4.415946 0.0605616 6.6465406 12.760017 4.5378933 -4.5451164 13.570276 -2.6725538 4.9262795 -5.462068 -5.840618 0.5752481 -0.7454141 -6.5467024 0.16285762 -1.580352 2.172743 -0.963487 9.359934 7.989956 0.35884845 7.308084 3.127378 7.23646 -4.467427 -0.8461675 2.7103589 -0.28071946 -2.0113704 -0.07926382 -8.117081 -0.6082456 11.592112 3.0028977 -0.712603 0.75042814 1.00787 3.684021 -6.6959834 1.019958 0.44664115 -7.5019984 5.455068 -1.7638059 -1.9102826 -7.304827 8.633596 1.6269662 2.9913332 -9.728712 -4.3058767 -0.20123495 5.847931 3.4965625 -2.131031 2.4704714 1.7753835 10.892029 -5.6941495 1.1135223 4.9260736 4.9673247 -0.5468899 -1.7203829 -2.3339195 2.8328593 -1.1932542 3.4370134 3.5975857 7.325943 1.7874036 -6.9943447 -1.6646758 -2.6042402 6.485631 -0.27668422 -1.1683357 3.173125 9.0341425 -6.2223706 5.1129355 -4.8519363 -1.8242779 7.1656322 -4.0903964 -2.8389423 4.4849644 8.125094 9.015701 12.029886 2.4767733 -6.8559504 -2.3008616 5.278898 -18.85931 10.324175 9.799055 -4.7896085 6.875979 7.490757 -5.9479957 -8.709684 7.9575233 11.032401 0.15549588 6.2573066 1.0235186 13.442688 5.121675 -6.4621344 1.2895738 0.52410287 5.0309944 13.138853 -13.134794 -7.0181274 14.194672 -9.405191 1.0083983 4.0057034 1.8912346 -6.898453 1.5898879 -4.106216 4.4567256 9.024687 10.077954 15.887706 -2.9080343 -13.870642 2.8226247 -5.9483256 -5.3942604 6.4218554 -0.32724983 11.172364 11.399162 -7.3243375 4.8999934 5.2907286 10.347526 0.30428064 0.37429208 -2.5391548 -0.9014844 13.281435 7.1423855 -8.696948 -8.82584 -0.8042787 1.3687738 -7.757589 0.89396745 5.060445 1.5603151 -2.3911653 -2.1264558 3.9238474 6.5388074 4.8717637 12.104017 -0.80791414 0.49664676 -0.20647581 4.5774226 2.5281372 4.798915 5.2911243 2.7533479 -5.1185966 0.033973157 5.159205 7.144237 3.085845 -6.8048277 0.11447396 -0.862192 -0.1693125 2.0154257 -2.7008686 -1.4672137 1.0015259 -9.114902 0.08892298 1.1457462 -4.4266334 -2.9076679 5.7692223 -3.964925 -2.1986725 4.7244678 -4.9849463 5.8256865 -14.588555 -0.756297 -6.8060617 0.56578326 -2.8564932 5.8009253 0.7432863 2.406608 -2.518911 -2.5233707 -1.0079925 -0.21152022 11.957851 -0.98015106 -7.4379616 -2.6602383 -1.7258173 -3.375814 0.7765109 -2.045089 5.1536674 3.8785 2.007964 -2.129191 -3.360374 4.2531157 6.450782 0.5484811 -2.5705352 3.7464106 2.6931233 0.08043473 6.2071557 -10.690919 -6.5840206 -2.9506767 -2.018938 -5.5320735 -0.98429877 -3.7129717 3.6611404 -1.0721316 3.4495344 -4.1399913 8.373426 -2.7439291 -4.6092863 -2.441162 2.4415822 2.012216 4.0978894 11.920175 -2.2233462 -5.5080676 5.428787 -2.0666714 -4.8027415 -1.5000603 -2.1144204 -2.2287004 6.9731274 -0.47239378 -1.1212821 -2.7882073 8.342349 5.70785 6.0029902 -0.5489839 9.278185 -0.5787179 3.2079587 -9.318856 3.5411034 -1.4331743 5.1516566 5.616336	Oscr#27(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.
688571	-3.8577547 2.5338328 -4.636194 1.3424864 -0.33917072 -3.4547155 1.5676134 2.219963 -4.7014384 6.33399 -1.0122719 -6.9507155 0.587365 -2.9454207 -0.9024408 -2.6545184 0.67596334 1.389312 -8.310433 0.07653245 -4.30987 -6.56322 -3.5823119 -8.712769 -2.9250345 9.040568 1.9798093 6.904424 -1.611773 -7.7177114 -2.0795455 -1.7950133 -1.0104164 7.203156 4.8995285 2.2310343 -6.7698803 6.135789 -0.08527045 3.5027337 1.6321379 -2.772637 -3.7351232 -2.6424303 -6.2754498 1.3215154 -1.3605716 3.3627417 0.24537033 5.406408 1.655823 -1.2765195 3.510769 5.790547 4.1576757 -0.7760424 1.9956049 -0.7325724 -0.8034796 -2.9592576 -2.2794921 0.090040356 4.4023757 6.4443097 -3.3494244 -0.0919317 5.09462 2.761481 1.3616331 -1.9110236 1.799895 4.186942 -9.103527 -0.8126939 -0.36316872 -4.3244753 -3.9353256 3.07708 7.2870593 2.3901567 -2.0436056 -3.8112016 -0.9558834 6.629501 3.4527109 0.6759609 4.9086714 3.3442597 6.630151 -2.5416274 1.1660547 3.167582 1.0932853 1.9472797 -5.1853356 3.3730822 1.7870675 -1.9559109 3.1929002 0.596576 1.0635669 -2.4564526 -7.2273664 -1.3942015 3.3747544 0.6840359 0.314618 -0.1847462 0.4523712 11.816003 -5.8179245 -1.809298 -10.543975 -2.6177528 2.282493 -1.325249 3.0030835 4.165775 0.52182627 9.604291 4.979072 0.6293774 -5.4814973 -3.1840067 4.9437094 -11.446485 12.145898 4.8018317 1.0181684 10.487793 12.057025 -7.2375526 -8.715301 8.324266 10.293313 0.7255404 3.39674 0.5038769 12.081233 4.215932 -6.8268204 -2.728213 -0.45267522 6.5609565 6.9815693 -7.4037886 -1.5334744 5.4004073 -6.2972727 0.069258556 0.15589705 -1.2590986 -10.932484 2.1753497 -0.87088037 -3.9029727 11.364116 3.06195 9.051779 -5.6771393 -8.040921 2.6753232 -10.112625 -4.5465536 3.6750546 -2.1009417 7.7858915 10.128765 -6.0950103 0.34688574 0.07265778 5.6950865 3.1079836 1.5002637 -1.2411147 -6.3605 8.329785 10.905434 -8.893456 -3.920321 1.5395367 -0.85431165 -6.677966 -1.0240197 5.3040752 -2.315164 -3.517571 7.1456695 5.107207 0.72573423 6.259206 9.218369 2.143453 0.4615475 -0.939246 2.7906854 4.445143 4.617858 1.0580773 1.0310215 -3.3000333 -6.7566924 4.1174455 6.392398 -0.25526983 -3.6424541 3.0492558 0.51798004 -2.1252694 1.5614222 2.082067 5.3430843 7.4840374 -4.907408 8.569688 1.3190368 -4.4850864 0.32431966 1.7704852 -0.9301059 1.3808166 -2.3686733 -4.757667 4.3573174 -12.069309 -3.0686808 -0.014178634 1.2268264 -2.1673322 0.49311158 0.8440621 2.881149 -4.646022 -2.8484719 1.2060641 3.1842012 4.3800917 -2.18623 -0.13135329 -0.8628727 1.6495731 1.3802122 -1.4096167 -1.0434587 -1.3827772 -3.943273 2.9584224 -0.90833604 -2.2845662 3.133794 9.246626 0.30360985 -3.1642404 7.643773 -3.1879575 0.4496319 5.9912267 -6.732816 -2.0599248 -2.1421044 1.385013 -7.2362022 -3.2323637 -1.1062942 -0.21593732 3.866327 4.4960046 -0.28373656 7.068674 -0.6037738 -3.8244624 -1.2183288 1.9290045 3.3594713 4.5648823 -0.50724095 -3.1564257 -1.8903197 1.4041997 -6.0079947 -10.112217 -2.4388142 -2.909927 -1.6243702 7.305316 -2.986855 1.1358695 0.9699918 8.180401 2.8176992 3.7291803 -4.091724 6.561384 -1.1284047 -0.026955232 -6.941118 6.9034796 1.5409336 6.6157174 2.691852	Rhodotorulic acid is a member of the class of 2,5-diketopiperazines obtained by cyclodimerisation of N(5)-acetyl-N(5)-hydroxy-L-ornithine. It has a role as a siderophore and a fungal metabolite. It is a member of 2,5-diketopiperazines, a hydroxamic acid and a L-ornithine derivative.
5166299	3.4096878 4.1441693 1.2300475 -0.62524176 0.97636807 -2.008924 -0.6649284 1.6516242 -0.20525077 2.1596017 4.9236946 -2.3368218 1.1059973 1.7764194 0.067962036 -2.1159272 0.863778 0.24193078 -3.829919 2.386996 -2.502503 -1.898473 -1.4549258 -1.2289752 -3.6138122 -0.2303434 -1.0264473 2.2828534 -2.2431297 -2.898423 -0.49336004 -0.7005121 -1.5512928 2.5961957 3.7985873 1.2828075 0.42937583 3.0763676 0.05987902 -0.036488578 -1.6730167 0.7757058 -0.7504052 -2.8922246 -2.368795 0.29478908 1.7924948 -1.0012876 -0.024688587 -0.51165926 4.117287 -0.5367571 1.2653801 1.9918402 2.534833 -2.2529151 -0.09462717 -2.1428657 -3.101938 -1.5259528 0.6016954 -2.7381873 1.156144 4.1266947 1.2602742 0.7254813 1.0434637 -1.320266 2.195951 0.39381278 -0.65678346 0.2393876 -2.7599285 1.2258339 0.12771378 1.1611073 -2.351652 1.8681098 0.03431791 0.48043016 -0.88167804 -0.73757166 -0.63584644 0.42498463 -1.0321351 0.20425092 2.6372976 1.3927406 3.7571573 -1.0575526 -0.7168755 1.7485499 1.2469572 -0.18630046 -1.4102051 1.589048 3.6840796 -0.32826817 3.2532754 0.7648801 1.7585182 1.573468 -1.4539964 0.02707249 -2.9771867 -0.17980163 1.8277738 -2.0056438 0.27068844 3.9908414 -2.3138053 -1.3038695 -2.5948157 -0.08659298 2.0769753 1.6941504 -1.016382 -0.6404743 2.0753212 0.32572252 3.615347 -0.14297369 -3.9724534 0.15751319 2.1763399 -4.0360575 3.8582063 2.9868386 1.8172324 3.6141543 2.8324919 -0.03258911 -3.4911046 3.4497907 3.1159992 0.56026 2.9885688 1.4907485 3.855143 2.0120752 -0.1795499 0.015197888 -2.2022796 0.6768067 4.164812 -3.6048937 0.22602576 4.7408543 -2.3465753 1.8726501 1.0811975 1.3191359 -3.920843 -0.26425862 -0.26202095 1.2017891 1.7661604 4.4706616 3.7933202 -1.2365402 -2.9798284 0.49395132 -4.037149 -0.87358695 2.0881126 -1.7505362 3.7209897 2.2577755 -4.579799 0.95246106 2.824052 4.0677147 0.72476226 0.12143281 -1.459433 -1.7431288 5.195433 2.4180875 1.4208797 -1.9742072 -0.21752477 1.4504769 -1.344929 -0.29396746 1.1908853 0.08858304 0.2260082 -0.04316839 0.37675014 0.15960276 0.2814186 3.8708007 0.27784172 -0.6944815 -0.34745964 0.13460875 1.2491552 -0.8808866 -1.7199314 0.36737525 -3.0354075 -1.3740089 1.3306481 2.98001 0.8925943 1.348331 -0.048946276 0.30133504 1.4088477 3.2170272 -1.1947155 -1.3292211 -0.024332672 -0.68963915 -0.90451163 1.0798092 -0.8544115 0.78757155 4.0044646 0.5555284 -1.8537036 -0.31106582 -1.4186728 1.0149605 -3.6500945 -0.9138327 -1.4734193 -0.4311363 -0.020776942 -0.42174852 0.87588644 2.0322905 -0.34331772 -1.8687636 0.43755603 0.61192197 3.4174273 -1.2972689 -0.3080541 -0.6534838 1.0496732 0.68751144 1.8335302 -1.496973 1.7764468 -0.5976607 1.2232089 -0.54650986 0.2894141 0.61197543 0.7155802 0.28909522 1.247192 -1.8236206 0.5285772 0.65486765 -0.45862362 -2.1283128 -0.89236283 -0.93983275 0.87195164 0.64311445 -1.4911705 -1.9268404 3.095848 -0.958112 0.13667525 -0.444938 1.8719063 -0.56915486 0.44162828 0.13106892 2.8535643 -2.2640502 2.9805098 1.9037836 0.26268423 -3.4254935 2.0831234 0.36697096 1.5180753 -2.201515 -3.1934907 0.8925718 2.3599675 -0.61378765 1.8656633 -2.5069847 0.392576 -0.33832985 2.702255 0.96304905 1.5232184 -1.8456831 2.0583413 -1.4890963 -2.8042564 1.9479971 -0.23971707 2.7891471	Diethylphosphate(1-) is a dialkyl phosphate having ethyl as the alkyl group; major microspecies at pH 7.3 It is a conjugate base of a diethyl hydrogen phosphate.
96177	1.5817121 4.8351393 -1.7039484 -1.6370987 1.4969642 -5.1417885 -4.7716064 2.8306317 0.4042166 1.9510942 4.665616 -5.9739623 0.5822725 4.386883 2.1484163 -1.2834781 1.3294814 -1.2105275 -7.03247 2.219463 -3.1344943 -4.3732457 -0.5565424 -2.7090259 -1.42657 0.625587 -1.399727 3.368308 -1.8501226 -3.6702526 -1.2587998 -1.0359945 2.544488 3.7333593 0.914267 4.4500184 -1.3058395 3.563878 1.42996 0.23834358 -1.9240832 -0.6267949 0.019710839 -2.4272935 -0.81457126 1.2581775 4.596009 -2.488571 -0.43992484 1.4661453 3.736055 -1.692094 1.9872328 2.952502 -0.15038204 -0.56139445 -0.26370358 -2.6936522 -3.354105 -1.4967729 1.5164127 -0.69813263 0.53331697 -0.7113235 -0.93279666 0.72586155 1.8281285 4.196138 -1.8639271 1.7831563 2.3030286 -1.596511 -1.6481167 -0.754665 -1.7188809 -2.315714 -1.431925 3.6217775 7.355987 3.243926 0.73307693 -4.5518646 -1.1499825 1.4379969 0.8509551 -1.8677211 -0.78531134 0.63834476 2.9923613 -0.34334987 -2.0521195 -1.6478245 -0.42398858 0.19882019 -0.95653033 1.4859703 2.8509674 -1.6105045 -2.8353662 0.49955177 -0.86004245 -2.0341375 -2.3397946 0.1254301 -0.7961305 -0.46729892 2.1951675 -3.35019 3.8585553 -1.1806476 -5.2548103 -0.26438537 -1.220151 -0.55060095 3.955027 -1.1797191 -0.36117467 -0.81834024 1.3240447 4.0110383 3.645537 -1.7792835 -4.2923145 -3.8597956 4.1955442 -2.4109428 4.7314405 2.2631705 -1.6259313 1.5871905 0.86870044 -1.6303309 -3.6808426 1.4573023 3.0525942 1.8914304 -0.014038622 -2.9774892 3.5589094 3.294264 1.2897549 -1.7493682 -1.6270664 2.0898876 5.854917 -1.8931651 -1.0003855 4.8795877 -3.0588138 0.020957198 4.5047665 -1.9927372 -5.9317017 -1.7252892 -1.0609579 1.5010262 3.7529833 0.95804536 -0.2302418 -2.4707558 -1.2488348 -0.9465288 -3.3206193 -1.1012343 3.6353862 -2.5805883 5.051483 4.126826 -2.272208 -3.469706 0.7737768 0.2292336 4.601626 -2.5166996 3.571318 -0.902396 5.2604337 1.7856104 -0.60431755 1.0914761 1.7823653 -0.7968764 -2.9678774 -3.9866922 1.8257433 1.2104332 -4.249466 2.0085688 2.0787597 0.5281545 5.1490593 1.4471717 -1.1048584 -0.69789 -6.139616 -0.7128762 -0.06796497 -2.1582377 -0.82654744 -2.402319 -2.2702518 -4.6554985 2.3246794 1.2796897 -0.60919815 0.21723574 1.2500322 -2.681086 4.3153615 2.7663755 -2.6223307 5.9726067 0.23565286 3.6153574 1.6527768 -0.74434435 0.63964117 3.0092297 -1.2145692 -1.976925 0.76622546 -5.9507356 -4.257132 -0.96886706 -2.9380386 -2.1252024 6.495049 -5.434654 1.967044 -4.777543 1.666342 7.6913624 0.99514544 -0.6678833 0.14475633 1.5584413 -0.7982878 0.50481474 3.6935573 0.19001368 2.17049 -3.4471457 -2.2255852 1.9818932 -0.43501198 -1.8254547 4.3266883 0.1547129 -1.6339083 1.885376 0.28142262 4.0347176 4.0253487 -0.8114152 -3.325202 -0.339256 2.8504717 -3.9123304 1.1603729 -6.0973043 1.8772805 -2.223289 -1.0824353 3.4449737 -2.62586 -0.41318464 0.14180663 2.1974921 0.7252445 3.9286 1.2096572 1.6164753 3.7208142 4.5405517 6.120725 -3.748477 4.896501 1.4255159 1.5225943 -0.7593422 -3.6269622 -3.7887893 -1.8936188 2.9370415 3.1053863 -3.0942445 2.0569103 0.46406668 0.57523626 -2.3030806 3.9442394 0.95572007 2.3950498 -3.0674536 2.7241921 -2.4058766 0.5538415 0.5799781 -0.70990765 0.49654394	2,4-diamino-6-nitrotoluene is a member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has a role as a xenobiotic metabolite.
136661769	-10.5927725 6.9853554 -12.850537 -5.586615 3.7427175 -26.088236 -18.461782 5.8420496 -10.133779 11.134215 21.992273 -25.30476 0.88248193 19.836555 20.509928 -3.4697764 8.921256 -2.4400036 -34.721794 13.499248 -18.694757 -8.592014 6.7143984 -15.039678 5.760375 -5.727615 -2.4820433 18.562077 -16.575003 -14.389001 -8.523499 -0.9060755 7.189049 15.306584 -6.9277935 15.99424 -1.5916884 9.784201 3.4866145 0.21758081 -7.3744283 6.6063676 -0.6555892 -7.048962 -2.4300582 -6.0916653 26.944126 -16.602184 -7.283742 18.615973 14.995527 6.5644765 12.98069 11.5064335 -1.0781931 5.2231507 -21.948315 -2.6679246 -13.792653 -4.688584 6.19499 -1.9692436 -2.5156405 -1.6914556 -11.326384 3.921399 4.79513 6.311607 -3.9185572 10.213499 10.908181 -1.9990267 -5.731562 4.4592185 -10.494185 -9.080032 -18.319437 18.54248 27.382872 28.599783 7.030017 -16.493952 -5.8055415 7.149899 -3.6568995 -3.299488 -6.287474 -0.5190027 22.37015 -4.716274 -2.8037083 -17.207438 -12.254423 6.2639 7.3373566 6.1980658 14.086415 -8.2698765 -16.992626 7.199715 -14.680489 -8.111506 -21.396164 -1.6994259 13.927294 -2.554698 -2.293977 -16.054766 7.128056 4.2996783 -27.189528 -2.3106601 -8.104802 -7.2502384 16.95148 -7.009527 9.935391 3.7946827 -2.382519 24.928793 10.199688 -7.987151 -14.317713 -15.0799055 27.527864 -9.707729 16.42738 15.716653 -3.1420696 9.100365 11.942804 -0.44922096 -15.965753 6.293693 13.875909 2.673046 -4.3156433 -23.395515 4.556967 16.730341 -14.688527 -7.461874 -0.8856633 5.204317 32.86922 -11.092242 -13.112504 6.54196 -18.041685 0.038069308 29.624258 -19.01154 -21.812986 -0.18668914 -5.197186 1.7072303 12.337368 -2.1395173 1.531315 -14.274945 -2.4978971 -3.2473445 -16.580273 0.4176878 21.653429 -11.40978 26.235834 8.846491 -11.66123 -16.937727 4.6808968 -0.8138635 18.590425 -4.0967016 8.860747 -2.0631695 19.985922 6.2237954 -17.611532 -0.5079468 17.067339 5.5381856 -14.669593 -4.5480294 11.372358 5.584012 -18.077007 9.556534 -3.0247824 1.0193288 25.333202 -1.8819464 6.976845 0.68104994 -17.698381 -8.531907 13.325066 -0.4511991 -4.7168765 -11.318048 0.16917843 -37.357166 11.975675 10.164675 2.5496483 8.957555 0.24246672 -3.2711706 21.249395 13.661323 -12.617831 25.078182 2.489162 8.57072 16.118471 6.6795173 -4.448689 9.759319 -7.324522 -10.020167 0.8038292 -25.401316 -20.181303 -7.2053766 -14.699109 -1.3958926 22.496649 -5.425695 9.582054 -8.8462305 6.063625 31.171093 2.7990944 -4.7784185 -10.727235 4.809427 -5.847532 2.1868377 0.9555711 -5.7468743 5.0042567 -18.253424 -8.034821 1.8945042 -5.696162 -3.532441 19.976414 -6.3447976 -9.45997 9.271324 1.2250384 19.99941 16.947721 -0.53549916 -21.152514 0.47053483 8.362524 -10.818389 5.573694 -15.453257 2.6869 -14.007367 -8.271991 13.472614 -20.942837 -3.3716435 -5.4847455 10.278504 0.6018831 15.93317 6.2392616 -8.791585 1.5488346 33.454082 30.750832 -14.700184 10.058991 15.567087 12.117845 -2.453641 -26.69857 -24.327467 -11.912104 22.22753 25.185062 -17.120441 20.240969 -4.2179375 18.130337 0.2887326 10.308237 -5.693268 22.295967 -7.9999638 4.1774464 -10.257843 2.8361769 4.5543222 11.777998 9.979107	Benzo scarlet 4BNS free acid is a naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a naphthalenesulfonic acid, a member of naphthols, a bis(azo) compound, a member of azobenzenes, a member of ureas and an aromatic ether. It is a conjugate acid of a benzo scarlet 4BNS(3-).
91857055	-2.1415653 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442666 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.9139863 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.3872097 0.88083434 4.4230533 1.9038004 -4.4111433 1.8847692 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406337 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.59156543 11.877016 1.0862191 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.912356 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365625 1.844719 -6.8017507 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911963 -1.0308537 -0.96332484 -0.69311726 1.5473667 -0.89212114 -3.5334797 6.2118125 3.159934 0.81476295 -3.2498066 7.2210183 -1.335032 -10.354687 0.04335826 8.8116045 3.7954543 -0.4031583 2.1368504 1.066171 2.4815648 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256063 8.153307 5.7492194 7.296855 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.016809 5.747253 -10.765065 5.961889 -0.7320865 2.9677012 -8.970778 11.816296 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167362 3.223079 2.3253498 16.250322 -3.7602305 -6.8028755 11.620918 -10.225051 1.671131 7.4176846 3.014529 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.230173 -13.268749 1.8997383 -5.716893 -0.2704389 4.017728 -1.57042 22.04447 5.711235 -7.6263504 -0.7046113 6.5466056 9.388853 5.512938 -1.364393 -2.4606762 1.2909334 8.137972 8.710623 -1.9218682 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089662 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758477 4.353188 1.8927487 5.3719754 1.1418282 5.6038294 1.2082323 0.8608671 1.5887192 1.3503791 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600418 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560915 3.137231 -5.600255 -1.9175832 -2.3125327 0.45931512 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.8334198 2.40277 -2.9423375 0.26587898 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511873 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155045 -5.870985 5.5722685 6.1302915 7.1025105 0.008730471 -11.288508 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996778 -0.098501444 1.0969124 -2.529992 5.8973866 3.1015718 7.147986 -0.3816259 0.7736871 -0.113977164 0.11418319 0.258599 11.545536 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.2657957 7.218932 -6.690325 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883144	Beta-L-Fucp-(1->4)-D-Galp is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-L-fucopyranoside. It is a beta-L-fucoside and a glycosylgalactose. It derives from a D-galactopyranose.
136227912	5.2660418 56.74518 0.16912508 0.95244026 18.707743 -77.68563 -15.39467 37.594078 43.43226 18.28732 25.040493 -47.612484 -18.832064 60.74718 16.515265 -12.061938 18.805925 -6.0201125 -98.39268 44.5923 -41.879658 -37.331253 -58.723316 -19.638535 -40.23627 1.1351247 -10.771416 34.96613 -2.7560835 -35.464836 8.592703 7.639687 15.998698 23.940966 60.74518 1.314383 8.164585 32.720337 8.3232 -21.917482 -28.297075 17.752958 -14.347189 -15.507281 -36.79244 -1.9781483 14.755932 7.5637217 4.651515 28.002573 47.331345 -14.743308 26.769995 25.757683 39.708347 -17.544518 -10.298466 -12.167551 -35.077774 -24.15496 7.357065 -18.864758 19.955412 26.975346 -27.242113 1.9878464 7.604366 16.137772 10.546819 1.7598735 3.898395 9.853712 -44.68584 15.64498 -5.1076336 3.8165236 -51.07888 43.641872 13.894349 23.382568 -14.283992 -29.1059 6.368167 20.594585 -6.5199995 -0.5022793 44.712666 17.66901 33.303425 -36.059017 -13.406408 -15.197349 14.429338 -0.9788196 -19.863264 -4.58388 31.719086 -6.702904 3.4132848 -6.8032384 12.86037 9.20045 -50.676994 -0.3040644 25.99385 -6.571615 24.188158 -5.388701 8.574814 43.636295 -32.69519 -5.623689 -12.17187 -11.504331 56.761684 -17.177017 -2.6477969 2.2822669 52.49453 32.03765 45.545403 -4.5257974 -78.98879 -4.3648925 38.755455 -52.53995 82.08716 32.155796 -12.970263 46.511875 18.989351 12.758627 -51.871014 54.44137 92.16938 13.003926 32.939865 -4.9306774 55.329506 60.226624 4.3239784 -14.17116 16.709955 33.023685 79.57321 -24.68094 -18.968897 74.08291 -59.771072 6.2350407 54.22624 4.978683 -79.971375 -2.2281861 -14.739015 18.39142 65.52061 44.43902 54.156437 -31.905247 -30.307434 -3.3559458 -71.86028 -14.118851 17.705187 -41.802315 106.82833 25.718239 -31.04114 -12.610319 21.594543 8.913675 48.565403 -27.96559 9.00814 -12.194541 40.63451 9.558625 19.548012 20.091759 -12.842977 1.8088733 -12.594365 -18.396584 40.12848 -18.042437 -0.05731911 -16.318676 1.6431614 -26.45224 52.555557 7.417604 7.2310705 -3.1977377 -16.311611 22.704119 -4.4097047 -23.069092 -15.174492 -3.2366707 -1.2011632 -30.28139 27.817879 41.835506 24.974518 20.665068 7.236834 -27.047838 28.073536 36.53669 17.338608 12.642594 -10.2316 30.514442 -5.1228743 38.06302 7.2684255 25.432062 12.316092 -19.196747 -12.459018 -66.76787 -19.361261 10.3124895 -29.552187 -39.10785 -18.721882 -19.909971 19.931267 -20.119751 -2.8111527 28.715847 1.6533519 3.8760676 -14.506145 0.44467458 44.162704 -3.419066 -14.655329 -16.402742 6.4335475 -28.619637 -23.375809 -6.887427 28.840101 -6.5815735 7.3232756 -23.633762 -6.939316 -12.907125 28.69731 24.875013 13.972533 4.416374 4.03916 38.478397 -7.6661434 -65.857704 -21.328081 -4.9804335 -21.94888 -15.696838 -8.766788 11.602753 2.9982085 -16.34241 11.950253 11.543794 6.0442123 0.764891 9.290493 20.244225 21.716751 -14.968689 66.524796 22.107527 13.114961 -34.221527 0.23532987 12.83349 14.52615 -31.949585 -15.744891 4.3607616 22.777126 -43.269848 -7.5766883 -29.472084 20.416136 -15.914489 10.951497 -17.352798 51.65479 -21.29195 10.169752 -34.809643 -18.380825 4.7824316 4.1934857 15.936808	5'-IAGCm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of inosine, adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
5460263	0.83857715 1.3868638 0.27333033 -2.0478754 0.7380206 -2.7650814 -1.3157328 2.694851 -1.4085497 1.466212 0.9390846 -2.3571122 -0.6002798 -1.6683185 -2.1846628 -1.7648596 -0.416399 0.66340804 -3.0954196 0.16269878 -2.6458607 -2.1877916 -1.8496872 -4.084814 -0.21049482 2.6681979 0.3610078 2.2447698 -1.3341736 -2.6458454 -0.7782364 -2.6290934 0.6049919 2.511415 1.6552554 1.1744347 -1.6942611 4.273286 -0.28775957 3.7356436 -1.3128076 -2.4318643 0.08275837 -0.04160141 -3.818747 0.6668185 -1.115887 1.3482684 -0.8548053 1.7644475 1.6900579 0.6664884 2.0435321 2.5866847 1.2488325 -1.3764797 1.946518 -1.3511901 -0.30832162 -1.6733748 -0.5197044 -1.8987082 1.5360184 2.5992732 0.49997008 0.32697037 0.71056694 0.08801932 1.020118 -0.2678368 0.88150537 1.2071978 -2.55304 0.39092815 -2.0166209 -0.76295364 -0.92556345 1.0359585 0.52286685 1.3689176 -2.3103285 -2.228634 -0.84501106 2.1014555 1.0397379 -0.36649117 0.317607 2.496088 2.6161108 -0.84572715 -0.51202315 2.6737344 -0.0491162 0.55216295 -1.3569549 -0.14423917 0.4660239 -0.5056467 0.9964578 1.9932361 1.6949778 1.0929327 -1.4788979 -0.9107491 -2.5850284 0.6219736 0.7677801 -0.6546315 1.3840632 2.4937541 -1.8332438 0.965336 -2.8859472 -0.18478078 1.1262999 -0.8632487 1.0509263 0.17790332 1.4572103 2.5995448 3.5600383 0.31447557 -3.0539498 -0.42964345 -0.056931823 -3.59161 2.4298687 3.1801608 0.64043075 1.6621572 3.831083 -2.2148676 -1.0664666 1.712482 2.164938 -0.11964161 1.0481207 0.43807375 5.7290707 0.3276472 -1.4058088 0.2639293 0.42869893 2.8846195 3.7080712 -4.595489 -2.0077796 4.3455153 -2.9927418 1.0604875 1.5038608 0.7125062 -2.2269998 0.040317893 -1.6198933 1.3909214 3.896284 2.9135358 4.161358 -0.2867482 -4.2618833 0.78820574 -2.082033 -2.8238537 1.9352306 -1.876876 2.5720315 2.5247993 -1.7543857 2.1211853 0.99645656 1.8199137 0.38537836 -0.02076441 0.040007345 -1.0593795 4.2130017 2.01684 -3.1631193 -4.6525693 1.9628794 -0.009058572 -1.7235293 0.067643225 2.9172473 1.3006195 -0.899738 0.42144087 1.3485801 2.9428437 3.1098595 4.269461 -0.7744503 -0.33612898 -2.542242 1.0839988 0.3134687 2.8013358 1.3381191 -0.72073966 -3.4908528 -1.1549664 1.7584785 2.4140368 0.07123866 -2.018235 0.42692447 1.0512118 0.358572 0.95514584 -1.4237363 0.057073962 0.84880304 -2.5359812 1.1835672 -0.668894 -3.1251063 -1.9868767 1.7910497 -0.060725436 -0.34567133 1.3137358 -1.7785492 2.4092758 -5.7437983 -0.61080575 -1.0935661 0.29780224 -2.627187 1.2464632 -0.5874117 0.8478818 -2.8258462 -1.1642113 0.75447726 1.2190572 4.28736 -0.39334273 -0.2709254 0.67192745 0.6062863 -0.28225496 0.24258108 -0.06751419 1.9645152 -0.7201278 0.9313813 0.47050968 -0.99360394 1.4652461 3.155966 -0.001319468 -1.1014515 1.0142707 0.09309529 -0.6176298 2.480435 -3.504706 -1.1027956 -1.9076961 1.5018021 -2.534914 0.37347853 -1.1340948 1.8541377 0.23846006 0.72647023 -1.4018577 2.6651385 -1.2213547 -2.4531374 0.7533229 3.0004342 1.7269377 1.195432 2.5985484 -0.11577208 -1.7289774 -0.23036799 -0.8942601 -1.6862863 -1.3633264 -0.83743525 -2.1769457 3.3637264 -0.44330528 0.91935676 -0.029932234 1.6656948 0.41976964 4.7684727 0.63754094 2.36003 -0.47384053 0.5957203 -3.303543 1.0783558 0.326394 2.0876756 2.1978304	6-aminohexanoate is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 6-aminohexanoic acid zwitterion and a 6-aminohexanoic acid.
91666327	0.6976489 7.8092256 -4.759871 -4.2873025 -6.2786736 -9.679611 -8.456156 1.4730895 4.2859445 8.07579 5.442855 -4.4357023 -0.8553422 14.529756 5.498774 -1.1797669 11.527118 -2.8661456 -16.213892 6.63349 -2.61634 -13.841625 -6.1407046 -2.197772 -5.3377576 -1.3297151 0.25924647 13.7825575 -0.036920592 -10.688622 0.6173376 -3.6220822 -0.5418372 7.243879 9.282045 2.3860676 0.25267056 7.5349755 -4.884647 -0.46344575 -5.961997 9.094137 10.927027 -7.464397 -2.7772472 -6.9013925 2.7965808 -1.104848 -1.464007 9.571682 12.118882 -7.15998 7.5992246 0.96455514 4.9537067 3.2562432 -5.6315947 0.68433034 -4.997444 1.0794381 6.5714417 -3.8159223 -4.388901 10.7147255 -6.3244543 1.2917062 3.1297526 6.1492414 0.5426721 -1.8283719 -2.6133115 5.884119 -10.151844 0.10313393 1.0485615 -4.7507424 -9.365706 9.334623 6.665752 11.172744 -3.035324 -2.9776258 2.486694 6.613487 -0.8285155 -5.8484 5.0121927 -5.8247085 13.069958 -4.3268332 -1.0275826 -1.6579281 -0.71562207 4.0994787 -2.8119836 3.5358782 4.178176 3.9066398 -8.159808 -5.45098 1.3985498 -10.868858 -10.374615 -1.314674 7.9261794 2.9178045 -2.5114813 -12.154286 -2.0568297 5.037656 -6.034004 0.16819692 -2.4449437 -3.278577 11.297265 -6.2682886 4.7729115 2.3945003 4.698001 8.559853 2.9283276 -0.25278807 -4.5002856 -3.3031025 10.405103 -16.086946 12.987241 4.8742676 -2.5631728 8.503278 7.8229384 3.4797275 -14.016467 6.7082634 14.531793 6.772061 1.1906055 -1.4086457 9.607886 13.914528 -5.278216 -0.61340195 -4.426941 2.0907278 11.611138 -11.304845 -5.4555173 5.6945868 -9.975194 0.5298831 3.720471 -4.4657936 -16.372263 4.1950345 3.325015 -1.7184718 9.05386 4.050272 7.7201934 -9.1973095 -7.8311505 2.3969605 -5.5326204 -3.4520264 -2.5488853 -1.6608074 15.685905 6.987089 -14.030258 -4.704115 4.037025 7.4310923 5.5200386 3.7995775 -1.5491912 -6.2025824 4.4702673 9.730776 -3.5923507 0.33713946 1.2054875 3.540397 -11.337854 -2.602547 1.9272789 -3.3322277 -12.389297 5.5437145 0.8776179 1.0735304 9.566073 3.709691 2.1094356 -2.190933 1.51783 -2.438475 8.573715 -1.3802203 0.95567894 3.746282 -0.39113143 -8.24813 3.3527656 11.00908 2.6954603 3.2889504 5.987526 -2.0892131 8.269337 8.118532 1.111856 3.8544583 -2.4991128 -5.7385345 1.6399523 3.494681 -2.595727 1.924582 2.422008 -2.8340797 2.9067633 -7.0308704 -6.8023114 1.7018318 -6.319881 -6.265033 -0.04854934 1.698068 3.3243144 1.5486417 4.8144517 9.027657 4.9377356 -5.147006 -0.79505163 2.4972327 1.8960097 -1.6926926 -4.4574304 -7.9785333 -4.3405867 0.018626122 -5.2378654 2.161642 -3.7752588 -5.2829666 1.7467148 2.9631836 -5.053975 -5.551271 2.9510837 6.1397624 -2.7569704 1.1759484 -0.67438805 5.6470785 4.205458 -4.530971 2.6517942 -0.45984942 -7.0371695 -0.67182136 -7.9662833 -1.9659237 -7.837223 -3.2128952 -0.30892158 1.4890202 1.3884606 -0.80535823 2.5543582 -4.3179355 -1.2661536 11.226996 7.906448 -5.3923397 0.46928504 5.4213133 0.9036165 -1.7352479 -12.864884 -5.811574 -2.25927 6.8948035 2.4192765 -7.504042 -3.6375575 -0.7817996 7.488452 3.519609 2.3820462 -0.8925029 15.210272 -0.21423654 -2.218682 -14.073032 4.580619 -2.482622 0.79544294 8.724776	(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
74840	-1.0098052 4.869903 -0.53891146 -5.460619 -0.9796786 -7.0818405 -3.9514832 2.2180798 -3.6067832 1.276608 3.2915275 -4.619309 0.798696 1.4980024 0.37577873 -2.450284 0.32199413 -0.62778884 -6.0138984 2.8429248 -5.018155 -1.6145806 -1.1257378 -5.5586405 -2.4434137 -1.599458 1.4442419 5.3228846 -2.7886462 -4.461936 -0.2472379 -3.0552528 -0.5725156 2.9698431 1.6771879 3.919035 1.4199808 1.9311997 -0.70193285 3.7070484 -2.1864324 1.5622125 0.7790426 -2.5044065 -6.1540623 -3.331667 3.2372966 -0.12747964 -1.0685347 4.1486316 6.254951 1.5315142 1.3544794 3.02381 1.0770752 -0.99243104 1.3642932 -1.5325732 -2.933646 -1.1776135 -1.1505576 -3.0751278 2.4415002 4.8210635 -2.7435453 4.028808 2.0652747 1.4375232 0.6056414 1.4561024 -0.5467365 4.9746695 -5.238644 0.6792833 -3.067125 -0.90739524 -4.343744 3.0783744 1.7705861 6.0326233 -2.4585853 -1.2832098 -0.22183278 2.68415 0.9528264 -3.2007868 0.49627835 1.1007286 7.004128 -0.9328342 -1.6114162 -2.8129303 -0.4024664 2.7124918 -0.1561507 1.8989615 0.024251595 0.241496 -4.851487 1.2222553 0.02864797 -0.72187996 -3.0328228 -3.1229405 0.5939715 -1.0798612 -1.4976909 -2.1307867 -0.61341166 3.0853388 -2.4903724 -5.163613 -5.7689476 -0.5239985 1.5834485 -2.330871 2.4336202 3.678514 0.7999563 4.2373643 1.1607844 0.2962193 -3.6111553 -0.445422 4.4965835 -6.610915 6.1195855 7.2977753 0.86651415 0.6341331 7.78189 0.27063742 -5.7817984 4.637805 3.9764388 1.0611316 -2.844385 -1.744507 5.994438 1.1207321 -2.2774165 -0.9335964 -1.1016685 3.6236255 8.263912 -9.159564 -1.4584774 2.405594 -5.148484 0.9974643 4.405316 -4.0056787 -7.3359666 3.050986 -0.64065385 -0.28841034 2.8834858 2.2020228 4.1821165 -4.850041 -5.4227414 0.08580132 -3.2853637 -4.670416 1.6998922 -3.1634362 10.194497 3.2011325 -3.6312943 -1.2807037 -0.7578296 2.4737284 3.7536995 1.5661404 0.58543867 -4.4853125 7.0909257 4.6878996 -8.778595 -6.7386103 6.3957987 -0.8001529 -4.3230395 1.9282404 4.1815658 2.437137 -4.271511 3.115891 0.020715624 3.731211 5.979711 2.2495584 1.3041434 -4.3813505 -1.6839488 -1.6933249 3.3956747 2.46025 0.9878602 -0.13112906 -2.6045687 -4.806651 0.6824484 4.8738174 -0.9240925 -0.8630102 3.4873502 0.43662336 4.74616 3.4260514 0.42494577 1.2654344 0.69997925 -0.5885357 2.3880868 2.3493757 -5.174675 0.4999695 2.459936 -0.48124892 0.82285047 -2.6496093 -5.0584536 0.58776385 -8.505521 1.1733695 1.9787633 1.9767878 -3.5085342 1.428336 1.9275991 5.3908553 -2.6032925 -2.2050824 0.8178686 0.9319339 1.4289873 -0.11461627 -1.3400286 0.10596524 0.0828074 0.26536977 -0.46839672 -0.7015579 1.3785357 -3.0981839 0.68419176 -0.902598 -4.4817495 1.451074 3.614836 4.0976477 0.8482974 -0.17713729 -3.153235 -0.8179232 4.0708904 -2.4772084 0.91490734 -1.3742284 0.5659138 -2.6869202 -3.684094 0.3905182 -1.4751447 -0.131064 -0.31958568 1.7963477 2.051102 0.5959812 0.3698304 -1.9051741 1.5302261 5.2702847 7.6413713 -2.0615377 0.9540014 2.3937747 -0.9637792 -0.87247354 -6.401778 -2.16805 -2.6698081 4.6062417 5.364684 -0.033106618 2.733402 -0.38488397 3.6499884 -0.023532368 6.140249 0.7573007 5.387603 -3.7845957 -0.072518334 -4.5737567 0.1368419 -0.015355527 1.1786904 3.365288	N-benzyloxycarbonyl-L-leucine is a L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative. It is a conjugate acid of a N-benzyloxycarbonyl-L-leucinate.
16680047	-1.4245309 5.6241417 -4.1845474 -0.81036437 -2.3775423 -5.2653337 -6.477825 0.43357992 -0.8082452 1.7733105 4.8206396 -5.458771 0.9305581 11.495178 4.031105 -1.0942801 3.9075587 1.9179552 -8.093112 4.309018 -2.864675 -3.4914544 -2.1137931 -2.1601412 -0.7832482 -0.84359556 -2.9461532 8.937645 -0.55789846 -3.9370625 -0.21991032 -2.2887511 3.1439643 3.9282243 2.1084218 4.2209387 0.6632644 1.470721 -0.029470444 -0.88334227 -1.6798984 1.5038817 3.5076602 -4.80955 0.6411875 -4.9458656 5.132072 -4.4766083 -0.67163396 1.9584734 5.1835093 -1.4280772 2.5788813 3.2611828 -1.8178972 1.7146194 -2.9510689 -3.5672305 -2.357378 -0.8734559 -1.1492652 -0.3212213 -4.683771 1.1490302 0.19517818 0.41957495 1.0660416 3.2056909 -1.7483578 2.5395637 1.4246006 0.9905677 0.25065994 -0.34378588 1.0379395 -3.5102804 -4.0708003 8.740092 6.596438 6.68003 0.17936473 -3.672639 1.2626674 2.3166597 0.18250968 -2.3049455 0.6622683 -5.1536975 10.495739 -4.386269 -0.76935226 -4.043014 -0.4206438 -0.18040977 -0.94353324 3.794661 0.22874364 0.43228477 -3.6290903 -0.9550042 -1.9032656 -7.0923915 -6.648065 -2.7067127 4.705526 1.4641564 0.16336681 -4.9984655 0.4265803 1.8593277 -3.60481 -2.717836 -2.8971796 -2.3744915 6.0950947 -1.255105 0.6742582 -1.4227813 2.8368397 4.5767937 2.0855696 -0.093635075 -4.1237063 -0.88744545 7.088601 -7.211867 5.7685328 3.3672159 -1.6623778 3.454671 4.261787 1.0437323 -6.7053266 -0.16359085 7.874104 4.6781483 0.61545086 -0.610815 1.3416598 7.1196985 -2.6513066 0.011358783 -2.2273371 3.8227074 4.737701 -3.026498 -3.4067578 0.7441326 -3.7317953 -0.25380325 4.6361217 -4.561986 -11.421999 2.3041465 -1.4826263 -0.72138286 4.242354 -0.74619865 -0.92980653 -5.2911386 -0.7455722 2.3145146 -3.4930975 -2.9069495 3.400325 -2.7301235 6.8570104 3.0631142 -2.5188105 -3.7858536 -1.0816329 0.28565574 3.73629 -2.0125968 0.6398755 -2.7940032 1.2060115 0.8680577 -2.8319776 3.1519008 3.3232548 0.22518486 -6.343692 -3.3611755 1.8223004 -1.4670386 -6.706716 4.8863916 -1.1286392 0.044378024 3.5347896 -0.44184613 2.4749074 -1.7524558 -4.2312617 -1.5805478 5.2699013 -2.3186746 -0.49308217 -0.14392596 1.4609125 -7.508883 2.0819664 3.5279806 2.163871 2.8347094 0.19262749 -3.820964 3.5901196 1.8048897 -0.31865814 6.077715 2.2025118 -0.08579475 3.8924942 -0.013956204 -1.2151475 1.7300533 -1.7165141 -1.0090516 4.289229 -7.0923166 -2.782767 -0.7379872 -4.4513435 -2.6004286 6.353394 -3.367328 1.501835 -4.5631733 3.0339406 5.266366 5.3680706 -3.294881 0.18795052 0.3458484 -1.8017613 0.0614833 -0.10746286 -3.6981094 -3.0969114 -6.5281787 -6.3228736 0.9553497 -1.7221595 -3.0718062 4.8502455 -0.050525613 -3.1182013 -1.2265605 1.907641 4.9119143 3.475945 -0.44003382 -2.4442413 -0.12497845 3.8869889 -2.429378 1.0656468 -4.5771203 -2.687342 -3.8846836 -4.605359 2.860242 -6.4935007 -1.9107548 -0.054144725 1.1976894 0.18947434 3.3976715 2.3118296 -2.1503527 0.08749897 8.989445 6.48325 -2.771791 3.357559 4.218123 0.111843966 -3.3754334 -10.460727 -5.6005545 -4.97689 6.221487 4.6126704 -4.5172386 -0.012426108 0.60535586 5.5329337 1.1035961 -0.6716088 2.0621517 6.576586 -1.2372973 2.0689893 -4.649072 3.4289305 -1.0968835 -0.17056076 6.1840796	Bauhinoxepin J is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent, an antimalarial and an antimycobacterial drug. It is an aromatic ether, a dibenzooxepine and a member of p-quinones.
637040	-5.8442235 9.896772 -9.271958 0.82873577 -6.1902037 -11.688718 -9.783777 2.0779765 -4.8268285 6.106432 4.4629564 -16.216322 -0.7346616 15.160193 -1.9115183 -4.667082 4.777219 3.7801533 -13.779903 5.4530196 -11.452209 -3.4877448 -7.623284 -9.354444 -5.6968517 -0.08284578 -0.44176823 15.758478 -5.908763 -8.618958 0.1264626 -9.683616 2.3875456 8.714979 8.332657 4.920496 0.68261063 -2.8020442 -7.7134557 0.62290967 -0.9225682 3.660822 2.3307903 -5.279867 -11.421153 -10.625156 8.578266 1.0982447 3.3614113 5.5246034 11.766104 -1.7543387 5.887799 7.237523 -5.9533978 -3.7224193 -0.43155757 -6.5029063 -7.4696503 -2.599553 -0.79748577 -2.8971708 -2.3901086 11.681034 -1.2778356 1.8102353 6.2876034 8.643746 0.4539556 2.4584305 -4.3298907 4.9559703 -8.313203 -3.3746133 4.1101494 -6.78621 -9.01701 18.091116 10.233117 12.0421 4.060259 -4.7826147 4.582025 11.715749 -1.1261822 -3.32762 9.697393 -5.9353347 20.804111 -11.415186 -0.62734437 -6.876713 1.2746656 0.29975283 -8.4536085 10.548378 0.3340479 4.93234 -6.417112 -1.2321882 -4.8128777 -7.7760735 -14.772511 -1.0182098 10.494144 3.7955956 2.983156 -5.87734 -3.124169 10.972337 -5.7533636 -11.042563 -14.813328 -7.110187 14.071711 -4.355342 4.449875 2.6938698 9.468665 12.2323675 3.0273662 -2.0466025 -13.813086 -1.0345148 15.805651 -18.068895 18.111986 10.786192 2.5239182 10.468974 16.427223 -4.3027077 -14.578262 7.2608967 19.384686 2.3432412 6.2127542 1.5886077 6.0133486 11.127293 -4.924653 -3.0829225 -0.8895058 10.931678 18.665918 -6.1554966 -3.3849316 7.781313 -10.684903 -1.8640585 9.651427 -10.366212 -30.614462 3.7828834 -2.1202645 -7.6743183 11.223489 3.6366632 7.4972854 -13.725296 -6.732531 3.184986 -18.529451 -8.4948015 5.603905 -6.0312457 22.781921 11.052177 -9.35134 -11.404041 -3.1357112 7.3270288 13.888214 -0.36294347 -1.1364874 -10.391519 8.7723875 12.821945 -11.117338 1.7378464 6.467445 3.3626401 -10.251465 -7.74415 11.210829 -5.5295806 -5.9979696 10.969738 5.052858 1.8227799 11.31687 4.0489483 2.9472232 -4.675141 -5.087868 2.1910098 6.9023933 3.5645337 0.2143563 3.968509 1.5664737 -16.837736 4.4026027 11.251315 3.3965242 5.0484977 5.961399 -11.870127 6.090553 4.237242 6.2085466 5.247138 5.9153256 1.4076952 6.119529 6.4375067 0.0057974234 0.008919165 -6.431055 -5.5128803 6.409885 -22.420343 -9.461744 -3.4320211 -19.597275 -4.852172 5.070773 -6.194028 -5.9027805 -3.3892515 3.9188318 9.883656 6.993396 -2.2313342 2.9322104 -1.5154873 3.5235665 -1.1740203 2.5762734 -4.031802 -3.5818207 -12.899839 -6.885494 0.51659644 -0.8010551 -5.777996 4.5708804 -1.365297 -9.279831 -0.47843158 15.07898 12.920625 0.027434602 1.3441396 -8.1507635 4.5519457 9.706966 -8.488094 -2.985131 -6.7579913 -2.779521 -7.0597625 -16.302286 2.4106429 -10.465757 0.28085285 -0.6218396 2.8747764 6.9679265 9.435378 4.9571238 -11.863083 -2.0017104 10.962715 15.181016 -6.538992 6.2465396 7.9440975 -2.8918781 -9.053961 -21.405336 -6.781624 -11.52599 14.235431 13.363158 -6.39362 -2.203874 0.8492831 14.511299 1.1833822 3.563438 -1.4384799 20.295658 -7.71 1.2322724 -14.909362 4.780122 -2.7332184 -4.559265 9.187993	Hirsutellide A is a cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has a role as a metabolite, an antimycobacterial drug and an antimalarial. It is a cyclodepsipeptide and a macrocycle.
86389	-2.1201723 3.7173808 -5.642098 -1.5672523 1.2476332 -2.0826247 -8.461877 1.5479988 -3.2436955 4.64671 6.659727 -4.654272 -1.3664464 12.724278 -0.8949999 1.4710318 10.203415 -4.414932 -14.54613 7.0339336 -13.228201 -1.7713382 3.9963384 -7.5706515 -5.703316 -1.3530604 0.2504439 6.9018955 3.5450134 -1.3345308 -3.6000102 4.7474775 6.844449 10.073267 -0.7824048 4.05248 9.05506 1.5742356 -0.9739818 -3.0315592 -3.267153 -2.0807364 -3.3186038 -6.500963 -5.0029488 -3.3244455 9.459371 -6.922726 2.1399462 1.1496055 6.618411 4.4903355 7.5882845 3.714054 -0.89053684 5.2747097 -0.048242837 -7.577931 -5.311254 -4.784117 4.4340525 1.1012727 1.9698964 -0.7938791 -0.7654461 2.0210695 4.2892466 -0.025812447 1.985679 5.243706 -0.41951117 5.585037 -3.2210195 -0.09783032 -6.5527396 -4.456178 -1.1653512 2.9819427 15.758984 0.76278496 6.8979106 -4.6773024 -1.9649249 0.5362916 4.354278 -4.9487476 1.5483587 2.210263 12.762634 -0.72722006 -9.16557 -12.067153 1.4977977 0.1718842 -0.6390671 4.495969 6.2629404 -3.003807 -2.74262 6.196291 5.598711 -5.2756495 -1.2977635 -3.284855 -2.2927444 4.8268447 0.17962308 2.8626142 1.2400082 6.6354065 -8.420001 -1.4426503 -2.4855769 -3.6381004 -1.5728949 -5.0121555 -5.3686438 1.3086959 2.1761746 4.2348795 8.146589 -9.04495 -7.9353952 -4.428188 3.7208524 -8.788154 13.51301 7.7625265 -1.2320199 9.177901 6.2291155 -6.8718605 -16.536633 7.46633 10.860545 7.2902894 0.66418463 -6.884809 4.1630087 5.6661477 -3.9240873 1.6532227 2.3911347 10.337967 11.636184 -13.4615 -6.777122 9.462384 -9.846979 3.0405524 2.5828977 -9.010791 -8.488934 5.955631 -2.4827402 -4.9615703 7.6946964 5.5828757 -1.5852246 -4.8893557 1.9036322 -2.4480164 -7.425974 -0.20176196 -2.1441743 -5.812329 12.057278 0.98001456 -2.5583496 -4.1130247 -2.3557022 -0.42504942 13.669204 -3.8901181 11.771761 -10.033938 9.168805 1.2643508 -3.4146602 5.6540766 11.626462 2.5521057 -1.0516177 -4.354886 9.969366 -0.37926406 -10.600651 4.5387397 2.9672124 2.9985933 16.0107 1.6789075 1.1342663 -8.179663 -4.2015386 -3.6826346 2.21224 -4.5629487 -3.9312313 4.050617 4.1599545 -3.8560638 4.4569945 2.201426 -2.5808635 2.565831 -6.601505 -5.202021 5.4559007 4.1569977 -6.9682484 9.480112 2.502364 8.108177 11.874633 4.7523527 -5.0422654 5.7085733 -7.824432 -0.61221033 8.402127 -10.419606 -7.5992126 -6.3800817 -7.629699 -2.6966178 5.9612875 -4.8701267 5.5917835 -5.2087502 6.640103 15.960897 3.9909637 -4.001207 -0.7587716 4.2485795 -4.3759193 4.9807453 3.5843937 -0.94737065 4.758467 -5.0562625 -3.291103 8.817274 0.27515996 -0.29040855 9.47148 4.891633 -8.212197 2.3397443 2.5847669 11.480746 13.937528 -0.12762971 -11.348059 2.5536659 4.5141325 -10.611789 5.3547325 -6.874933 -2.9121122 1.0593009 -5.03134 1.4530455 -9.497263 -3.4596992 0.27387798 1.5466907 2.501612 2.7714393 5.2659307 -1.7837595 7.5337014 10.79397 19.207407 -8.957624 3.384445 4.561182 -2.8251255 -3.694717 -12.974404 -4.5971212 -13.984644 5.600895 5.6377687 -4.036679 -1.855031 -8.80124 0.098113015 1.9483773 6.0525336 2.6365035 10.647728 -6.508228 5.0581293 -11.984514 1.588929 12.120116 3.8394575 3.05209	Thifluzamide is an aromatic amide obtained by formal condensation of the carboxy group of 2-methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid with the amino group of 2,6-dibromo-4-(trifluoromethoxy)aniline. Used to control Rhizoctonia spp. diseases on rice, potatoes, maize, grass and other crops. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an aromatic amide, an aromatic ether, an organofluorine compound, a member of 1,3-thiazoles, a dibromobenzene and an anilide fungicide.
9549209	2.6002855 7.474438 2.8799884 -5.6004353 1.9431663 -7.751303 0.36899883 6.1807284 -3.8860707 7.4874096 8.701662 -4.814735 2.8017604 -2.146528 0.3464359 -6.4485116 4.2292542 0.48713195 -13.533839 5.482647 -10.01824 -10.462962 -5.1761765 -12.683062 -6.647341 6.11636 7.0946517 9.40698 -6.9940324 -7.2329655 -2.2621675 -3.63998 0.9207864 11.933762 6.008421 8.096307 1.6151237 11.156027 -1.9670047 9.117779 -5.3114862 -2.6740906 -0.83259356 -4.0158434 -11.576208 0.24297135 3.9363582 0.067738906 -3.1009483 5.601248 9.8560915 3.355954 6.1679173 6.1360245 8.747013 -1.5131245 4.85348 0.94770586 -0.8240607 -6.3943715 2.8712177 -8.396967 7.0410867 11.268946 0.13260937 -0.7676141 3.9480257 -0.036363423 2.596365 2.0966368 -0.18448268 5.8080006 -10.181942 5.2662 -0.2391409 0.46040905 -6.6912007 1.0097786 2.5962322 2.2432787 -6.0446477 -4.883005 -2.0634084 5.645756 3.585887 -3.121842 2.9106646 4.0545645 9.639348 -2.9829857 -1.6631724 2.6052651 4.0284777 5.549322 -1.2325866 0.8347335 6.9750338 -0.19625276 3.928366 4.656135 5.350279 6.228608 -2.83152 -1.8420254 -4.856705 -0.27571052 -2.8112173 1.0865884 3.6518703 12.620944 -9.6710415 -3.7461307 -9.14017 -0.41682166 1.4115366 -0.39231092 -1.5448227 1.8706721 1.837871 7.8791037 7.2671413 -0.19317448 -7.7267323 -1.5063418 3.0579562 -10.788491 10.691373 8.292663 -0.49523 11.314632 10.405401 -2.3577476 -7.8207006 8.388798 8.887745 -1.5239506 1.2585882 2.1511807 15.783791 5.412833 -3.3808768 -2.4291003 1.6351808 9.363524 13.047439 -16.197443 -4.14404 10.414155 -10.173482 3.0680277 4.9065046 -0.4990765 -8.239234 4.780148 -4.7721252 1.7145219 7.4501324 10.291732 13.451123 -6.626953 -10.348563 1.6365261 -7.903288 -7.5795927 5.7757497 -2.7643676 9.60401 7.547953 -10.723505 0.87414396 2.4024346 10.516959 2.2333474 0.04259686 -0.18718567 -3.4949005 16.903795 9.247239 -8.466283 -8.250977 5.2125983 -2.8346543 -5.791059 3.3439875 7.4146595 3.7222733 -2.727856 -0.39314526 3.0660307 4.305791 4.909475 9.9709 2.0799081 -3.5875492 -1.1935737 4.0206985 4.503316 2.9753416 0.80108935 -0.61184126 -7.223594 -5.4011436 5.4162717 6.976276 -2.7272542 -0.85373735 1.9023738 1.8494362 4.8267426 4.939117 1.3848791 1.8231127 2.5110312 -4.4444838 3.7558696 4.17986 -8.876319 1.8014157 8.5652485 1.2973403 -1.2805735 5.7500825 -4.742141 5.9012265 -12.044539 -1.6104414 -3.2293117 5.627935 -3.3067865 2.125529 0.7617582 5.325201 -7.361104 -5.4146414 1.3524033 1.565706 9.036505 -1.6122353 -0.84726423 -1.1778842 4.287596 4.6429486 2.252464 -3.4241571 5.3922076 -1.1692169 1.8896198 -3.6682591 -3.7722936 2.8286362 9.9259405 3.34309 0.33883387 0.6661352 -3.4684634 -0.17920789 7.425219 -6.750233 -1.7415727 -2.125169 1.9444885 -6.78112 -4.6470623 -4.7904162 4.677674 -0.14031087 6.979948 -0.46653646 9.295816 -6.753362 -1.3409027 -0.012174696 7.3673244 3.0390284 7.2413335 3.3064363 -5.6917887 -5.0941334 1.1132237 -1.7848476 -3.680432 0.04413385 -4.9055305 0.8059573 9.412613 0.29592466 0.4799868 -0.34046817 7.1661634 0.35662666 11.508612 -1.0041721 8.308971 -1.3456457 0.8801257 -11.495223 2.1852608 5.4643908 6.522255 4.9341545	S-hexanoyl-4'-phosphopantetheine is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid. It has a role as a mouse metabolite. It derives from a hexanoic acid. It is a conjugate acid of a S-hexanoyl-4'-phosphopantetheine(2-).
11105	-0.2841717 5.9711366 -5.424783 -3.0346181 2.551619 -3.5127797 -7.3150387 3.098373 -4.234414 4.8000116 7.1282825 -9.719286 0.7954602 9.75448 5.639913 -2.7570298 2.6270366 -0.5073418 -12.316177 4.1445107 -3.3521829 -3.1439157 -0.006063681 -5.013315 -1.1148609 1.5164633 -2.1750402 5.020198 0.087448835 -7.8239403 2.037011 1.5862305 1.0580201 7.5095987 2.9510314 3.746374 -1.1743796 4.7258353 2.427646 -2.874439 -0.86335135 4.1922526 0.37697643 -4.4820733 -0.58724713 0.0012259055 7.4802027 -4.9963927 1.8836993 4.2576146 4.5782447 -3.1507874 3.4257188 2.571036 -0.48254085 -0.16781527 -2.2435505 -4.363974 -5.304137 -1.215267 -2.5229275 0.107857585 0.75163543 3.017865 -4.035107 -1.0198565 -0.64830256 2.0385566 -2.5303276 2.091919 0.8059685 -0.020984933 -3.8645504 -0.8876693 -2.4391718 0.6981909 -3.804291 5.5881233 8.724861 6.3003263 1.9814837 -3.093709 1.3234224 1.4900973 -1.120879 1.5359824 0.9486109 0.3136192 5.1990232 -3.6947656 -3.4190135 -5.0140533 -1.9159243 -0.6428851 1.8871715 2.3751926 -0.025311142 -0.7322094 -1.8421903 0.7518983 -4.062113 -7.7845883 -3.7575443 0.41793916 3.2024431 0.89646167 1.2220254 -4.5155134 0.6031531 1.9250222 -5.8745832 -1.1752299 -5.7273817 -4.462883 8.830084 -3.348011 4.1021976 3.6598778 0.29533345 6.2410374 4.79101 -2.1903737 -5.646945 -1.7401366 7.9950156 -5.9011474 8.978722 5.1894836 -0.79379344 2.6673408 5.1976414 0.55483854 -9.831983 1.9377372 7.187123 3.509511 -0.41929877 -3.449517 2.712108 5.145168 -3.8502896 -2.513767 -2.4452424 2.712808 6.5903783 -2.972223 -1.2103242 1.9003192 -7.621749 1.2543802 7.1233177 -2.9159253 -12.5420685 1.6105868 -3.0101418 -2.546613 3.036856 0.68670654 0.8979058 -8.691165 1.1741743 -1.958815 -7.2922993 -1.3991548 6.150762 -4.4868827 7.8791394 6.2006736 -0.07091436 -0.3343536 0.28557384 -2.6253757 7.5451255 0.91437554 4.624164 -3.050654 3.534145 0.82758814 -2.8316905 2.5296566 5.1474123 -1.1630011 -2.8793445 -3.0850053 5.55895 -1.4347858 -6.7692947 5.068726 -1.8319049 -0.21650112 9.435592 -2.354484 -2.2675042 -0.9192165 -3.4570425 -3.684677 -0.8818267 -2.6586063 -1.0355277 -1.4861827 5.1169114 -7.0454435 0.30710223 -0.0050881207 0.18145245 1.9712691 0.17955394 -2.4656076 6.8905163 2.841243 -2.9838622 10.390292 5.3078184 6.418758 5.8207808 4.562162 0.45438778 7.5951014 -2.8833663 -3.5567393 1.6800678 -13.165794 -6.9881206 -2.9332607 -7.482381 -0.349492 7.6261015 -5.8970985 2.382936 -4.8247137 2.3471248 10.29188 0.33265957 -4.5469613 -2.310379 3.3172312 -1.675787 0.26101592 3.7758214 -0.9047744 2.140666 -6.2607045 -2.8429737 0.64202833 -3.4316833 -1.9877379 4.0370874 1.5571772 -2.7140274 2.6932576 1.9686687 3.545434 6.0374403 1.791586 -3.1053095 1.305763 2.758252 -4.11349 1.200571 -8.364434 0.1406394 -1.3240073 -6.556999 6.194677 -6.436788 2.7002497 -2.4405901 0.33734107 0.036542 7.2211947 0.39780998 -0.19184212 1.6338828 6.1266384 10.536522 -7.272546 4.7257967 3.618908 1.8268708 -2.7591512 -4.85018 -7.127584 -0.90113103 7.6563473 1.4080234 -2.1903331 5.65314 -1.7374604 1.9349029 -2.6332045 -0.8398288 -0.18345112 5.3977404 -3.7856658 0.26232013 -5.8916883 1.1163349 3.7008858 -1.3188123 0.936348	Neutral red is a hydrochloride obtained by combining the free base of neutral red with one equivalent of hydrochloric acid. Neutral red acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It contains a neutral red(1+).
5460937	-0.9981728 1.5208775 1.5979921 -2.068743 -0.22564843 -4.2435617 -1.6952537 1.1154125 -1.8018314 1.0204384 3.4033964 -3.274547 1.5178939 0.8380157 0.07503603 -1.142727 -2.639562 1.7103564 -3.1038527 1.8035427 -5.3571906 -2.1806865 -3.6336594 -3.0762432 -0.25511366 2.4754796 -0.3155375 1.0438986 -1.2932663 -2.3374844 -1.0667393 -3.844013 1.0575156 0.76491004 1.6101401 0.647321 0.6995176 1.7090752 1.2966754 3.7353985 -1.4650675 -4.5695834 -1.0517504 -0.3593716 -1.518707 0.78403634 1.8397442 0.058270708 -2.389121 1.9112686 3.9234471 -0.2447367 2.289973 1.9502428 1.7463279 -1.3452438 1.1110764 -1.4794029 -2.9660625 0.5033672 -1.2794955 -0.64255416 1.113179 0.91407293 -1.8601673 1.9813682 -0.32401237 -0.4120052 0.5999506 -0.22598231 0.27883893 3.2306101 -2.0062113 -2.137327 -2.5597186 0.7588304 -2.2590544 -1.3309679 0.33151248 4.1782656 -0.35133046 -1.0538132 0.26981497 1.6377782 0.07247555 -1.2664311 2.9169679 2.4504154 -0.67393935 2.239666 -1.2048616 0.25306168 -1.2369672 -0.33159116 -2.8114066 1.8597133 -0.5713036 0.36186695 -3.3717506 -1.076488 0.8054274 -0.14037216 -2.7974782 -2.3125527 0.59396464 -2.4155018 1.9370323 -1.7848111 -0.10339479 1.7223972 0.009358965 -3.71693 -1.7488836 0.8481948 3.297217 -0.9394455 3.2650309 -0.5488158 3.1114392 1.6516827 2.9299884 -1.4030383 -3.6601224 -0.22885 1.5477575 -2.7315707 3.9011014 3.264021 1.7434564 -0.23032036 4.405831 -0.50946045 -3.2477686 0.8363858 2.7833862 1.172179 0.89590096 -2.7279465 4.408512 0.7375826 -1.1866825 -0.5320598 2.8514686 4.6382747 4.1014414 -2.6434522 1.8082515 1.4473674 -2.4353468 1.7003506 0.6171382 1.8524022 -6.7082124 -2.0748236 0.26340607 -0.7768111 4.0660734 0.73050976 1.1499844 -0.7563806 -1.2530694 2.605291 -1.1972758 -3.8015163 2.206959 -5.4272237 2.5753849 0.99653375 -1.3307704 1.6820388 -1.9963934 1.0178849 0.7449607 -2.2964067 1.5895447 -2.017804 3.2311406 1.1852607 -1.0040008 -4.8371973 4.7134275 -0.10676162 -1.3897877 -1.2113483 3.2874541 -2.6103437 -4.072354 2.0564644 1.4144638 1.714773 6.316149 5.0931106 -0.94404227 -1.8786811 -4.8691845 1.3312569 -0.047041167 -0.036447365 0.559729 -1.8062109 -1.5154302 -2.8010745 2.158985 0.9081362 -0.98163706 0.50937593 1.5555404 0.38411325 2.2980618 3.384713 -0.5337614 2.2918332 0.6452089 0.86069703 2.9596705 0.657571 -2.7995453 1.0597248 0.49445024 -0.44307667 1.7120798 -0.92319477 -1.4879093 -0.54664147 -5.2449613 -1.0044249 0.3100473 -2.7590904 -1.081929 0.90355265 -1.5381441 3.9297605 -0.8583923 -1.9988499 3.12842 -0.9044535 1.7993957 0.14656219 1.4202211 2.17053 3.2726126 -1.34797 -1.8788621 -1.454705 0.94007593 -2.8556333 -0.73213845 1.9487491 -2.9206376 2.306877 2.5781457 3.3133814 0.5742232 3.0399072 -2.5752792 0.49913406 2.8749704 -5.904333 2.500365 -1.0709606 0.3061822 -1.3788787 -0.08502593 -0.14311036 -1.2293438 1.2778023 1.9354603 0.79673535 4.364707 0.555778 -0.6939531 0.9174662 1.5317193 4.2740107 5.040937 -3.1403055 3.4174755 1.624185 -3.3700378 -2.6150343 -1.1351337 -2.464659 -4.931184 1.1933955 4.262001 -1.9910009 -0.058523413 0.8612266 2.4471662 -1.7605515 5.4189286 1.530137 1.4776033 -3.6807022 -0.7028001 -1.0481931 -1.4037881 0.057560075 3.3075616 0.26068813	D-histidinium(1+) is the D-enantiomer of histidinium(1+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidinium(2+). It is a conjugate acid of a D-histidine. It is an enantiomer of a L-histidinium(1+).
71728347	-3.1571603 6.627659 -0.037828237 -7.2451124 0.45325944 -11.768378 -2.3977582 4.1305437 -4.731407 0.629753 4.497928 -7.493548 0.81008184 0.9159809 0.65340406 -3.5781705 1.060549 0.4844426 -11.752033 7.490659 -8.205825 -6.134831 -2.0240803 -7.983162 -2.1961553 0.4327687 3.1557164 4.9220166 -4.592662 -7.711065 -1.5888975 -4.335386 2.6782649 5.121441 2.416196 6.3703933 0.27040803 6.386937 0.23776515 8.77094 -3.3066974 1.5314826 -0.7672292 -2.0823421 -9.032385 -1.25463 3.2469435 2.6872897 -3.3339157 7.461725 7.0457687 3.4490972 1.9098475 4.8458605 3.1969895 -2.306267 1.8833636 -0.9618426 -2.9013138 -2.7011309 -1.8293467 -2.827135 6.6495605 4.041898 -7.5534096 5.928878 2.6508183 2.5640283 -0.40867943 2.0607433 0.59119964 7.384596 -6.027676 -0.13236131 -4.330836 -0.4306454 -5.8194275 1.4357127 2.6348782 9.713524 -5.7291703 -5.1194386 -1.448938 5.267088 3.0440984 -3.4745705 2.1460876 3.5967288 6.3952613 0.46377927 -1.2638898 -1.6014843 -2.2835488 5.0596943 -0.12015712 2.0388172 -0.08767812 -0.79517174 -9.031121 0.41120675 0.6866834 0.6112291 -6.8894267 -6.7804193 2.3531463 -3.9715073 -0.9945711 -1.6123697 -0.4701361 4.5233316 -4.3491483 -7.637478 -6.9999213 0.21252835 4.7461624 -4.9568124 5.2675714 5.684006 2.8169887 8.066022 2.6446242 -1.1323273 -8.529692 -1.333519 7.594063 -7.8471656 9.522412 11.0860405 -0.52204543 3.0097961 11.999186 1.3935223 -9.283936 7.0802627 10.159434 0.18664736 -4.214439 -5.7849627 11.9699545 3.6811502 -3.473873 -1.9709505 2.3108566 8.162323 14.632827 -11.652357 -2.0925767 4.846765 -8.748687 2.6705167 7.388575 -2.0973847 -11.658079 2.6054878 -1.5043583 0.8881018 9.757806 3.0821693 7.1808977 -7.1054673 -8.466779 0.83385617 -4.149674 -8.023691 4.1568885 -9.259095 14.817807 3.9042048 -4.2901773 -0.5247637 -3.4841423 3.6744769 6.2864637 -0.69238406 1.2766408 -3.761947 12.987263 7.984013 -10.163533 -11.062115 10.198195 -4.1063924 -6.9961357 2.5017648 8.424982 2.1631854 -6.2846894 2.6295383 2.9174492 3.8457346 12.472114 5.107017 2.497462 -5.18683 -5.7569537 2.086998 5.6360407 2.1186397 0.18516117 -3.9077387 -4.1624026 -9.600446 3.5956979 4.5036964 -0.5848739 -1.0115974 5.3252745 1.7071171 8.114579 6.3217945 1.306193 5.9824076 1.3728738 -0.96551186 6.3542204 2.859211 -8.816678 1.3900384 3.7153783 -2.0619256 0.33447757 0.47455716 -6.310647 2.6440551 -12.166126 0.98950315 -0.590763 1.5007701 -3.9304833 2.400916 1.0281287 5.946731 -4.764888 -3.24524 0.25032526 1.4032723 3.4842482 0.25865814 -1.6393328 0.35322696 4.7885313 -2.8250387 -2.841043 -1.6633089 3.0286207 -5.887543 -0.2189849 -0.51677036 -5.7892838 4.2489667 7.8350353 6.658998 -0.7009954 2.6086211 -6.215908 -0.031078188 9.384265 -7.66443 3.2481341 -3.0746176 0.21954529 -7.4769206 -3.6319687 1.2188691 -2.653178 -0.0068814605 3.92262 3.5396612 5.537442 -2.6018295 -0.70604944 0.82455707 3.1435115 9.483176 12.02866 -2.7871003 0.766869 1.8155869 -3.5838783 -2.795413 -7.514764 -3.8372264 -2.8548067 5.7277727 7.5893955 -4.055547 3.7171407 1.4772869 6.3661094 -3.0950603 10.627891 -1.5880466 8.380449 -5.5553036 -0.56364214 -6.392337 1.0464029 0.10735296 6.2724924 4.789816	Trp-Asp-Ser is a tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-tryptophan, a L-aspartic acid and a L-serine.
439560	0.1561125 7.493801 -0.036498576 1.7065219 0.9098429 -14.503118 -1.9805775 -1.1120082 6.6915874 3.87134 -1.4595019 -5.1276665 -8.604301 5.349203 1.9928513 0.41921645 4.0993757 -5.479428 -19.247875 9.199606 -4.4763017 -11.070458 -7.8355985 -2.8522809 -7.4579363 4.410914 -0.39553863 4.356878 1.0604725 -3.3414826 2.023347 -0.3337689 3.1147673 8.4178705 14.525476 -2.2413437 -6.7477965 6.69549 0.19887766 -0.40121153 -9.69666 2.6205177 -0.12246427 2.2258408 -3.1742926 -0.14963463 -1.7954923 4.75038 -1.8845983 14.912686 3.9124088 -3.4701545 6.5300746 -0.35914463 9.572702 1.2848178 -3.8284078 6.977902 -4.068224 -3.5305743 2.3256166 -5.079746 1.508469 6.441455 -5.1928887 -1.2050315 2.5155678 5.4519153 -2.8277702 -4.3695564 0.87816954 5.98497 -8.437781 1.3944501 0.817211 -5.33557 -10.646893 9.519807 0.8150023 2.9988885 -7.4380255 -5.863614 -3.5638945 4.092516 3.69188 -2.9447713 6.3976216 0.5067234 7.5949864 -3.722417 -0.28552124 -1.3657619 -2.4201133 2.2313914 -2.6093948 -3.035161 4.7905145 0.9395802 -0.14111206 -2.4071922 9.209821 -0.6450545 -9.801449 0.6760746 9.516938 1.9902227 0.41081408 1.2991661 0.33184016 3.2869835 -5.3962564 3.799644 3.5036993 -1.0655967 13.481799 -8.491386 -1.0805329 3.8591483 7.5327044 6.2775455 5.6820774 0.8943764 -11.934398 -1.2044185 3.4961534 -13.0116415 13.345829 4.961363 -10.776175 4.874676 2.0391047 2.3557315 -8.0967045 11.623674 17.218565 1.8429818 5.1190324 -2.290361 8.621577 8.723819 -4.199333 -0.32887486 2.9655259 2.3101046 15.29835 -1.9748458 -7.6660953 14.172427 -9.824488 2.852745 7.9540224 3.575948 -4.3962035 1.645428 -1.4358102 5.706277 15.626846 6.8038816 11.68375 -3.8244643 -11.942977 -0.7918339 -6.6628566 0.60123795 2.8822956 -2.7925553 21.12557 5.1727824 -6.2029505 -1.9460654 4.9219475 6.759628 6.1447973 -3.181018 -0.85123503 1.347365 7.313406 7.6495366 -1.4826356 -1.5745115 -9.264348 1.5992632 -6.881585 -2.376233 2.5819187 -2.5430527 4.6158757 -9.370449 4.606254 -1.2309012 4.420428 3.7445707 1.4580984 4.350154 -1.3556336 7.066793 0.26502392 0.8639365 1.6169609 1.505146 0.84462845 -2.7989912 5.2103333 7.8084865 5.7745233 -0.40365234 -2.3129642 0.8216738 0.010897841 5.8805513 1.7441998 -0.0883729 -5.777727 -1.9981136 -3.195297 6.9974055 0.06670532 0.46598962 2.1133678 -5.0251637 -1.3311776 -4.2905684 1.0913731 7.879552 -3.5399518 -9.361347 -9.719372 -1.7112297 3.02908 3.8839839 0.063880086 2.025624 2.568811 3.78135 -2.1619363 2.6828096 8.971155 -0.08925602 -7.2631154 -3.7931392 -3.7886176 -3.2818573 -0.8935606 0.8584898 4.3013883 0.87446034 -0.20096017 -4.808236 -0.76606816 -2.1476307 2.0542784 1.4818685 -4.9337063 6.5590825 5.932859 7.754843 -0.104724504 -13.372366 -2.5553021 3.2503529 -5.997765 -2.912959 0.8556455 -1.7872329 2.9542508 -4.1933107 7.0312943 4.7736053 6.8447785 0.098239675 -0.35366946 1.2941742 -0.10351029 -1.8761477 10.602867 8.819081 0.028000234 -6.1477685 4.4922395 4.690847 2.8765626 -5.754849 2.8186426 -0.13659963 5.6829643 -8.838428 -4.8146358 -1.8156903 6.6769967 1.9728932 2.2284918 -7.373138 12.607504 -0.6528586 2.5533397 -11.342509 0.17719676 -2.3791804 3.8200595 2.2996094	Paromamine is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. It is an aminoglycoside, a primary amino compound and a triamine. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a paromamine(3+).
86289090	3.6927052 14.887898 -9.483897 -8.521199 -7.376648 -3.7875829 -14.416613 3.0260746 -3.9988396 7.1611013 12.263542 -17.175272 3.3306217 28.816477 4.915106 -9.502318 14.954896 -0.06437221 -20.391724 6.571755 -5.9974947 -8.232275 -0.68071246 -12.34242 -9.382631 3.775172 -1.0954977 16.857973 -5.3140497 -6.3044314 -3.0561378 1.2844487 4.274546 14.019645 8.002689 6.3727946 0.3223548 10.238327 1.1094444 -0.03384307 -0.11040549 -3.3465743 -1.9924994 -14.425813 -2.8572001 -6.926508 8.548422 -11.110657 1.7484448 8.203451 11.595259 -3.4272025 10.516519 14.091913 6.2882433 8.7344265 -2.6177073 -7.344614 -7.0125384 -0.03814635 2.3067367 -5.810605 -8.82029 11.050493 -3.0523126 -3.5268927 3.311549 10.772833 2.2193038 -0.1423664 6.798716 3.136279 -14.6656 -4.8472605 -4.509305 -2.9006197 -11.685095 15.936572 17.408775 14.5068 0.43749204 -9.879453 2.8235638 5.7668533 2.7691016 0.3503139 -2.8589644 -0.5482347 11.439264 -11.435253 -12.102486 -1.2069831 4.2911468 -3.1465306 -2.9046926 6.110023 5.2162457 2.8198948 -1.8647182 3.2077813 5.1776214 -22.237791 -15.733572 -6.2299848 0.013561487 4.206367 4.8471384 -7.74487 2.9422522 3.930052 -7.580586 0.76032823 -13.36636 -7.260474 5.7776074 -5.8747344 2.812798 -3.495242 6.635678 12.439223 14.757439 -5.543228 -8.488253 -6.195299 10.519388 -16.181646 18.519379 2.3648062 -6.611349 8.280807 10.559266 -9.850881 -15.7930975 -1.1947874 21.54151 8.674455 4.5446167 0.3644091 15.1832285 14.477369 -10.84181 -4.7942324 -8.797248 10.312497 10.446683 -12.414658 -5.4978733 5.5090365 -15.751871 4.5760736 6.4792438 -3.9061356 -31.303232 3.6600409 -5.8918085 -2.869323 9.950501 9.802823 6.530508 -15.660817 -7.0603633 7.6167073 -4.484853 -7.2859197 9.286761 -5.5786657 10.630307 10.032947 -0.4156372 -0.01353658 -2.7081044 1.9835517 7.952941 -2.2118368 3.2442567 -6.2593527 8.487731 4.8464622 2.198175 6.398125 8.356283 -1.2153964 -8.123977 -8.541241 10.184292 -9.90677 -18.816635 10.84711 6.9666853 3.9833665 15.843115 7.699309 -0.20399967 -2.9826748 -5.4522552 -1.4196099 4.3025017 -8.123074 3.2372768 -1.6415915 -1.0581125 -9.603144 4.936773 8.208835 -7.332945 0.53979135 -3.0545735 -5.2517242 11.188471 4.869846 -2.591994 18.478956 9.770843 0.32320565 12.312287 1.7364577 1.2906475 3.2160661 -0.5116899 0.8074891 4.2038493 -14.906194 -10.655439 3.1031904 -17.319197 -2.9700115 12.672348 -13.403778 4.115513 -10.268457 5.193957 12.672624 5.905657 -18.494473 3.7816637 3.8925354 8.093445 -1.3219757 5.9172373 -2.380008 4.163671 -8.232162 -8.244362 -2.0752082 -1.8920258 -5.0474367 7.5699997 4.9409914 -1.5114063 -0.61167026 7.839328 8.266073 3.093656 4.0079374 -1.8999983 2.7451012 15.241032 -8.427652 0.84495765 -15.750882 0.37616047 -10.340912 -12.046107 5.7170963 -11.893858 9.634921 1.2089145 -0.5900754 1.0146972 4.597549 -3.5733347 2.4342487 12.906188 14.296051 9.791219 -6.881538 7.8861256 9.249137 2.2114053 -8.914304 -19.870287 -6.4436436 -9.868379 7.2063227 7.8328357 -4.8649673 2.396329 -4.560212 10.996049 -6.2837176 2.7833333 1.2514452 15.775781 -4.035666 3.6286645 -9.675596 6.393204 5.517984 0.4341349 8.50389	Chlorophyllide b(1-) is a cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide b, arising from deprotonation of the carboxy group. It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a chlorophyllide b. It is a conjugate acid of a chlorophyllide b(2-).
72551511	13.098295 27.680882 8.85193 -15.708759 5.3519335 -29.196377 -12.062735 17.602026 -7.8548636 21.97706 33.451096 -20.985773 4.7961974 8.086881 7.840474 -15.054671 9.617853 8.902885 -43.525414 13.325515 -21.721712 -18.1812 -16.211702 -29.217731 -23.189428 16.186422 6.4632792 31.489094 -14.727015 -21.203697 -0.26718116 -9.295687 -2.658149 19.958391 35.995735 17.356947 2.120273 31.870272 -1.0680954 12.404422 -10.323736 -15.155696 -6.8403993 -9.749609 -27.067822 4.5931253 6.569753 1.8821943 -7.8298893 12.384923 33.225395 6.4003997 22.676321 17.359886 21.756985 -14.9292755 0.33592328 -0.7542353 -7.684372 -16.957407 5.2672024 -23.637272 6.405958 28.85258 3.930898 0.7391175 8.719311 1.1720247 11.277152 -11.99458 5.2096796 2.4359963 -23.438889 10.730407 -3.5154004 7.0795507 -21.204119 18.029518 11.622356 8.402028 -14.428782 -9.013361 2.2679405 21.343699 5.4921937 -2.6519186 10.574745 7.4100504 29.832716 -20.127699 -0.23240165 4.9920883 17.896505 -1.8752445 -10.670633 -2.3979762 13.593402 -0.65373963 8.989498 11.793045 15.936738 11.586873 -16.918024 -1.5389371 -14.057127 5.747291 1.8666675 -0.60815537 14.994485 31.230618 -24.21482 -0.27121988 -26.080118 -9.197025 14.816223 2.5810347 -13.35914 9.82674 23.167461 25.402458 38.488174 -1.876121 -20.676659 0.79464716 24.024408 -48.609173 39.027752 33.071632 -7.425927 33.664738 25.890467 -12.911263 -21.835249 21.144272 33.722534 -4.405911 14.834682 -0.19245584 39.696663 19.045694 -5.067423 -5.2710404 8.556277 21.539204 37.44685 -41.9453 -10.162492 39.9655 -32.18495 0.06950335 13.857996 -1.2207276 -33.094387 4.503217 -10.160466 7.567595 16.444048 31.403627 40.608826 -13.776383 -25.631077 10.510033 -22.260654 -17.706955 23.054796 -8.485735 27.51916 26.373882 -21.824 7.1310267 7.575221 21.76999 8.622 -2.6795957 0.770519 -4.430467 38.139584 12.14186 -10.0964575 -14.102986 1.7442213 3.6631203 -11.964478 -3.8939028 20.876055 3.9022565 -7.6615624 -5.2088404 9.674555 9.887545 15.465819 26.869627 1.9107409 -4.6523266 -3.8027866 12.081916 9.56454 2.1444144 6.045951 2.7714808 -10.436671 -8.304002 14.065047 16.337849 7.407095 -5.6307197 3.9866347 -9.434131 15.9808 8.303898 -4.4900556 5.899014 11.242569 -10.164635 3.4417882 5.084976 -3.6781213 -1.3922482 20.886192 -6.3867025 -7.7328954 4.8869348 -17.18495 11.218789 -38.65951 -3.124637 -14.459314 -4.2157083 -5.8318534 7.0602827 3.5842714 15.361744 -7.568899 -13.509534 4.5314555 1.6470277 31.885317 -8.484534 -11.765137 -10.624098 3.6227348 -3.8163898 1.9766476 -10.881463 12.009123 7.6226635 1.425854 -6.297377 -8.721243 16.953453 24.245922 8.565226 4.5578666 2.8014367 2.916812 0.6012758 17.038166 -24.188566 -17.307201 -12.384449 4.335183 -13.956475 -7.8474283 -9.3378725 10.677377 -2.1706753 13.9369 -2.9845598 21.245173 -9.322535 -8.290463 1.9808635 13.281089 2.4567497 17.028927 23.061228 -2.2786088 -11.270832 12.854006 -3.7994561 -6.7406325 0.23464507 -14.837826 2.2186475 22.853642 3.3033087 1.7866008 -13.028198 16.18589 6.731768 22.047754 3.6667898 19.602537 -6.3047285 10.517882 -17.453693 2.061943 10.133239 6.9070745 10.043036	(2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.
9012	-2.004899 4.5734363 0.1373533 -2.4181898 3.1425009 -5.2769985 -6.0409694 2.0764666 -6.5253143 3.320257 3.1734025 -2.9152174 1.6366577 3.996134 3.6000006 -2.959288 0.31304932 1.0910513 -5.0199933 3.5621388 -4.369069 1.0282589 -2.0789301 -6.978328 0.65342665 1.1551986 -0.6952617 5.439421 -2.4724944 -3.4773169 -3.4492362 -1.5548891 0.9421091 1.8897436 -0.79135466 3.7711635 1.3771876 2.0299659 0.4425258 1.0857992 -2.6570196 0.3228045 4.6117716 0.86301196 -4.9765377 -3.1661432 6.7093697 -3.0783153 -2.1394765 1.8516612 6.077537 0.79734486 2.4671733 2.5005674 -2.0440183 -2.7479582 -0.6123047 -4.2181892 -3.7477658 0.5361538 -2.5399587 -1.8372775 -0.60944945 3.872109 -0.35476106 2.6031907 -3.4776392 -0.6257187 -2.9069204 2.1969657 -0.5106445 3.1338499 -1.8496807 1.05406 -1.6405451 -0.3438294 -2.3305266 3.470965 0.87269163 4.0487266 1.3108957 -0.047539007 2.4445238 0.65029687 -2.3539424 -0.8358766 1.8616817 -2.2861307 5.209045 -0.97461563 -1.0794749 -3.919339 0.23697206 1.7334099 -0.11575115 -1.3040885 -1.9506896 -0.81821424 -5.688936 0.601455 -2.7235305 0.695405 -2.0686045 -1.18968 1.9127913 1.1251732 1.4679742 -2.8766758 1.2566094 2.4173384 -1.3856754 -5.210705 -6.1053753 -2.0271943 2.1204982 -3.358625 3.5013912 0.69690526 0.9366667 4.2815433 0.295567 -0.02651624 -4.185057 -1.1318939 7.0811644 -6.203251 4.015912 4.0440106 1.5126579 -0.42115206 6.267485 0.02273094 -4.282832 3.251405 3.5038478 2.4466639 -3.449121 -3.8899179 0.14920762 3.1734433 -1.7060256 0.9970575 1.3843653 4.733899 9.921632 -4.7143874 -0.31735325 1.8085165 -5.204698 2.7064366 8.644527 -5.4719834 -7.9522347 1.5721184 -2.5957303 -0.05230196 -0.17857593 -0.03802532 1.7827749 -7.1865244 -2.6755233 -0.41470087 -3.6908858 -2.6077688 3.9998178 -2.083449 8.611545 3.6557045 -1.4607774 -2.7196212 -1.8211987 -3.00173 5.093551 0.14348526 4.0310435 -4.250407 5.4984827 -1.1505809 -7.050516 -1.7663963 8.037205 0.18442522 -3.2810056 -1.2104009 4.2384243 2.7020235 -6.1736064 1.0892066 -1.826783 0.57162297 6.519746 -1.9923717 -1.3014398 -4.3131547 -5.327365 -1.3380585 0.6755533 1.2193679 1.2131195 -1.4050856 -0.8917923 -9.417399 1.0477434 2.7490394 -0.47707576 -0.44159317 1.1833186 -2.652691 4.97147 1.6053545 -1.217998 5.78246 2.0892015 1.2453074 4.2218637 2.2991104 -4.9253745 2.048956 -0.19569841 -2.762738 1.9141352 -5.4621005 -4.458188 -2.1987813 -8.574049 1.1915329 5.1990156 -1.7743094 -1.3699923 -2.2946136 1.4720831 7.295845 1.4111767 -2.178555 -1.6479931 1.2423686 -0.89610636 -0.37456644 2.0032635 -0.0008867383 0.57954 -3.4440286 -1.0082268 -1.0896016 -1.1940825 -2.6351905 4.017432 -2.4556777 -4.8509574 2.6934881 2.0715945 5.4273176 3.2567854 -2.6001787 -3.5868473 -0.28143775 4.820653 -4.594203 -0.83404136 -5.471373 -0.31820905 -2.2698536 -6.9517865 0.73752147 -3.4313247 -2.1280944 0.46524835 1.6247287 2.9629402 5.0245395 0.9786506 -1.6381031 3.507092 7.9901137 8.735165 -3.566359 2.8416522 3.9250202 -0.072009996 -2.2031329 -4.5320187 -7.269827 -4.480079 5.718151 3.867071 0.06859702 5.5108776 -0.49149242 4.5494323 -0.28262088 4.1596603 2.5344172 3.508636 -1.1137329 2.8107495 -2.9047046 1.5190932 0.8464279 0.34324765 2.4069955	Dibenzyl disulfide is an organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. It has a role as a metabolite. It is an organic disulfide and an organic aromatic compound.
49852363	-1.5629262 5.4011397 -2.3287442 -3.4689364 2.0163968 -3.1591315 -7.1717153 3.022057 -4.9205537 3.0480022 5.654483 -4.768383 -0.2464065 7.163457 2.9778912 -2.722276 0.6022203 0.457505 -8.835421 3.3811276 -3.3938801 -0.3382752 -1.17011 -4.661 1.1890991 0.44508526 -3.1468072 6.9161634 -1.0755806 -6.8801208 -0.032373786 -3.034761 -0.25228453 2.7459583 1.6196952 3.0139222 2.5221636 6.5507946 -3.7511513 -2.3569865 -5.000621 0.87920624 3.3637464 -5.051579 -5.24237 -2.1591623 6.490685 -2.8699753 -0.01967211 3.7300327 6.002572 -2.8414867 3.9384336 -0.9471135 -2.4676538 -2.768932 -2.789415 -4.5523524 -5.6475706 -0.11564508 -2.016084 0.5137849 1.3454951 4.9138017 0.26533812 2.8848898 -2.7360632 -2.2687905 -0.97480094 2.5941868 -1.4688785 4.1768227 -2.818438 1.8267398 -2.0612736 0.95256174 -3.1467218 5.3432245 4.6617856 6.961474 1.8957198 -1.242634 2.3978508 0.38370067 -4.8783965 -3.1097853 4.686732 -2.237076 7.790676 -0.23918831 -1.9632242 -5.455751 0.6407973 -0.01345782 -0.24510682 2.635153 -1.8814793 0.9313927 -2.7815647 -0.08561758 -0.6739072 -3.1372318 -4.232396 -2.078988 0.83862656 2.5831356 1.0101483 -5.405939 0.6865498 2.0804105 -3.3832948 -5.2755504 -5.78245 -3.185455 7.0628986 -2.1446455 4.9663033 1.8823705 -1.9574687 4.5699253 1.8852556 0.1654109 -5.088489 0.68376845 5.7136283 -9.56474 5.251191 3.9393566 1.3951476 1.777474 6.552553 -1.8613442 -7.4461803 2.659693 4.0243025 2.8680642 -0.5508647 -2.8255181 1.5405303 2.3743296 -4.272343 1.1282806 -0.44179854 0.9427111 8.388236 -4.7012815 0.5975512 3.2370725 -7.126455 2.8643365 7.8201027 -5.6587243 -11.927594 1.4862926 -1.74827 0.22865188 2.7889352 0.7783063 2.1767123 -7.011059 -0.012004486 -1.09582 -5.830834 -3.134875 3.6599233 -1.2712879 8.333939 4.906717 -2.6727514 -0.2705187 1.7943499 0.5626949 4.7885 0.40360755 2.2333682 -5.006715 5.299253 -0.2179428 -7.4319572 -3.2943327 5.466004 1.2186852 -3.756765 -2.8180647 2.7289166 0.5502642 -6.927504 4.14215 -1.1795652 0.654549 5.7741537 0.5796815 -3.1152682 -0.7034676 -4.0301676 -3.3739336 1.5525707 0.113908105 -0.85413885 1.6585681 0.3378657 -7.604148 2.6845582 2.683063 3.302293 -0.16942813 -0.2845583 -1.465647 4.171408 3.0548491 -2.6389804 4.741293 1.5955604 -0.05712802 1.54242 1.448421 -2.0806937 5.866309 0.2223674 -2.5052447 2.845436 -7.497979 -4.464397 -2.6306462 -8.435857 -0.46422648 3.7145782 -2.521398 1.1869382 -1.4731991 4.286103 8.479811 2.158568 -1.2625182 -1.7860296 -0.8115339 -1.0314552 -0.093104884 -1.0047967 0.068334445 1.5723941 -3.5653532 -1.436215 -0.4685786 -2.101308 -2.4255345 1.8170632 0.97475266 -4.964767 2.3018913 1.6526612 6.7382197 5.433103 0.11988248 -2.5303962 -0.021895386 3.4559634 -4.2382994 0.58271086 -4.6374764 0.12265815 0.90852773 -5.1883926 -0.2938742 -2.6467478 -0.8378072 -3.3998516 -0.17703292 1.4001685 4.264635 1.805639 -5.3467517 1.809113 6.63449 10.947082 -4.868237 2.0846784 3.4536695 -1.6772416 -2.6866555 -6.2002645 -9.07105 -6.6138635 5.5088596 3.2224822 -1.8582696 4.367967 -1.5768492 4.8508186 0.16841361 0.6617668 1.9650686 6.8313284 -6.0103726 2.2759316 -6.148503 -0.13875395 3.480713 1.3518605 3.3816931	Orphenadrine hydrochloride is a hydrochloride comprising equimolar amounts of ophenadrine and hydrogen chloride. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, an antiparkinson drug, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
10701	-0.2152162 3.8860686 -0.0934332 -0.58760023 0.6546123 -3.4734163 -2.8692167 1.9642928 0.42536235 1.3509432 2.9088635 -2.1601095 1.0548096 1.3775752 1.4554565 -0.111473575 -1.4436784 0.7742923 -3.603714 2.4362633 -3.223898 -1.8890237 -1.1072165 -1.6558217 -2.8956747 -0.648851 -1.4898124 1.3334104 -1.1201894 -2.0501604 -1.2978771 -0.876796 1.5372853 0.7363782 1.1733027 2.1232893 0.9156649 1.9698898 1.1103114 0.7997515 -0.7582496 -0.89719296 -0.33131927 0.036990345 -0.8363139 0.004764825 3.234431 -1.4195528 -1.6457157 -0.29186082 3.1929264 -1.2400843 1.9144288 1.859414 0.6500231 -1.6481951 0.41043767 -1.3503836 -2.9015117 0.17195836 0.23296036 -0.19549835 0.62976295 0.11723043 -0.53482115 1.2263814 0.40631872 1.344087 0.07415712 0.16763383 -0.441377 -0.14717892 -0.070582956 -0.23623845 -1.2845736 -0.620995 -1.4593118 1.3497136 2.8988464 1.3557947 0.31249356 -1.8237587 0.5458523 0.99022853 -0.50093454 -1.0848213 0.8130183 -0.18477358 1.0237179 0.459989 -1.4348543 -1.1450931 -0.124500796 0.2038376 -0.9974373 0.9299103 0.75409395 -1.4610353 -1.647431 -0.70046115 -1.6956296 0.42337292 -1.105419 -1.4551105 0.3327699 -0.9110284 1.4881283 -2.1709883 0.89563996 0.9334915 -2.080758 -1.692434 -0.8595588 -0.4976833 1.7454218 -1.1467395 -0.98707485 0.15642503 1.5942898 1.9023857 2.0411985 -0.92517406 -3.6281834 -2.6011267 3.2322364 -1.3626951 3.6925786 1.6767917 0.49631166 1.0290504 0.34606904 -2.3296769 -2.794867 1.6149375 1.8549452 1.5127295 1.1421524 -4.493678 2.660461 2.5161676 1.5833204 0.12539472 0.14240476 2.837032 3.8508759 -1.2870924 -0.26714787 3.4979126 -1.917794 0.6043496 2.3527749 -0.22892216 -3.6274285 -1.5246061 0.8350448 -0.53568625 2.1718209 0.119546935 0.35603297 -1.305691 -0.66096765 0.9222648 -2.9976728 0.50629705 0.9217618 -3.2015107 3.325367 1.6766661 -1.9064207 -1.8145686 0.50148344 -0.5447446 2.4040587 -2.506196 2.8732872 -1.1306754 2.3665123 0.8266691 -0.39076304 0.77473134 1.5518895 -0.79930824 -1.2567223 -1.440511 1.5239141 -0.14919397 -2.7137125 2.224225 -0.70421124 -0.9806542 4.843316 1.7148091 -1.2054398 -1.3795925 -3.4916732 -0.16625306 1.1797822 -1.3407979 -0.8436689 -1.0555568 -0.40794334 -3.371518 2.65266 1.8921802 -0.23900777 1.1425514 0.98818624 -1.0534667 2.358682 3.1628468 -1.0338528 3.223274 0.97999907 2.3032088 2.336403 -0.093219034 -0.3014384 0.84520036 -1.5609204 -0.08849968 1.3768435 -3.9594355 -1.6270572 -1.9594111 -1.731346 -0.77357394 4.2026954 -3.5708716 2.126089 -2.8643007 -1.1386559 3.5131788 1.6872388 0.039132178 0.7770107 0.49202812 -1.6407583 1.2848991 1.6943945 0.68011725 1.7072179 -3.7906034 -2.9612594 0.7267086 1.1194845 -1.0575932 3.1127093 0.59970033 -2.257563 0.81326413 0.8516369 2.4225285 3.2018096 -1.4131013 -3.1026998 -0.40096456 2.0253472 -4.1851707 0.37238333 -2.7977324 0.27357838 -0.5127846 -1.1606498 1.7563322 -2.4137497 -0.85652196 -0.66143954 1.0074775 1.6434271 1.805727 0.8310585 0.86101025 2.443893 3.9384637 5.175036 -2.3785698 3.8273044 0.40701476 0.08227357 -1.1853662 -1.796739 -2.0687146 -2.1360338 1.6169088 2.2927878 -2.2866464 0.16664502 -0.39985406 0.48645782 -1.3203503 3.42408 1.4025701 1.0835905 -2.4286537 2.7518404 0.11418907 -0.3848601 0.0246175 1.084059 0.31127226	2-nitroimidazole is an imidazole that is 1H-imidazole substituted at position 2 by a nitro group. It has a role as an antitubercular agent. It is a C-nitro compound and a member of imidazoles. It derives from a 1H-imidazole.
25245123	5.3866954 3.6412768 -2.5959456 -2.792057 -3.1222224 -0.8125771 -6.0585594 1.143941 -0.57093066 6.9169264 1.850394 -2.1593816 1.7942007 10.346487 1.992589 0.18345644 6.7496724 -2.4030635 -2.7147024 5.458683 -4.687208 -4.8445215 -7.5681896 -2.7713952 -4.1162434 1.0775398 1.1191566 9.958472 -0.6912779 -2.969471 0.24821368 0.10086849 -0.46198252 3.7417455 6.116172 0.37964463 0.9198837 3.5573688 -3.4518828 0.94326085 -2.861912 1.7087746 9.527277 0.7173926 0.44949096 -3.1925178 3.299626 -3.134529 -1.1495998 3.2743585 4.6557827 -3.496554 3.2927887 -0.2682105 1.9243114 2.9380748 0.2864298 2.5194747 -0.47303745 0.52413535 2.868058 -3.7078667 -2.4441915 5.1341257 -1.1712635 0.2140091 -1.2822945 1.5153484 1.1046102 -0.39948112 1.0011445 4.063427 -1.7257105 -3.4718409 1.5618986 -2.852777 -2.0149088 4.9459877 4.256812 2.7240806 -3.1763463 -1.5198448 2.2820609 4.2397594 2.5973995 -3.9122596 2.9955258 -3.621683 9.880761 -3.7469108 -0.18783751 0.63367164 -0.64388925 2.5406823 -1.7313838 2.5374007 -1.0758111 -0.31355944 -3.5008209 0.22094662 1.4298761 -7.117252 -5.819841 -1.2426344 2.6651673 0.5981418 -3.9893155 -3.4978378 -0.7397377 2.6486301 -2.5340893 0.5799953 0.36341822 0.64682466 3.2629058 -4.0715113 0.62058806 -0.81860983 4.2398257 4.246191 1.7462393 1.3872732 -1.0872337 -1.4771693 4.115526 -6.8589745 4.655883 1.2695619 -1.8720058 5.756855 4.0954566 2.4737945 -8.746531 2.0324855 6.6971493 2.4488335 2.11171 2.6432402 6.0088735 5.7421293 -3.536728 -0.42341778 -1.1263632 4.2979293 1.2630285 -6.119278 -1.8579924 2.871069 -5.628615 2.2416267 -3.12906 -2.237122 -5.272637 2.2266605 2.5678039 -2.302891 3.4197829 4.7769423 2.3475113 -2.6769648 -4.0663905 0.7686591 -4.4312077 -3.788721 -3.9517457 -1.8747904 1.2178868 1.4765368 -1.6285989 -0.9259608 -1.741477 0.68891424 1.5953735 0.8586119 -0.8736037 -1.4430865 -0.3655613 5.07488 0.5605429 1.9107718 2.5771747 3.486229 -1.5163143 -0.7625055 3.8348753 -2.3343287 -3.8702295 0.9137853 -0.35827482 2.5223358 4.281019 3.243433 2.159859 -2.170356 -2.0735683 0.51789254 2.6422412 -1.0853907 1.3056896 2.385936 2.023876 -3.1249266 4.4399867 4.4183564 0.20868498 1.6415646 1.8705913 -1.9223124 1.7677987 4.972815 1.3034096 1.3423568 -2.318985 -1.4009254 1.2997177 1.1388214 -0.49710414 -1.5305542 0.30736458 -1.7481247 2.8070984 -0.20007968 -2.8381016 0.8337085 -2.3518395 -3.4805086 -0.28946617 0.66241884 -1.0306827 0.5849281 -0.2398538 -0.75950277 4.804622 -4.3804383 2.8970938 2.3600323 1.4150003 0.5284336 1.0830238 -4.344487 -2.3653831 -2.0922189 -2.1749249 -0.45235887 -3.1226816 -1.024395 0.7927395 2.593725 -1.5547974 -3.0167387 0.27468157 3.890688 1.8731117 0.49657997 0.52628076 2.5986178 4.907404 -4.1117067 1.4192041 -1.1044319 -5.166396 0.81239754 -4.5558424 -2.732373 -6.7156363 -2.6176894 1.5641657 -1.378061 1.1047262 0.8016313 -2.3117347 1.299621 -1.862229 4.210221 1.6533934 -6.0571656 0.084928595 0.15789323 -1.0107696 -3.4139118 -7.7982507 -0.74082565 -2.6370769 0.85630643 0.7091881 -6.79336 -4.9417276 -0.19298711 2.8736691 2.7022438 0.21961088 -0.026697295 6.4251 1.0707849 -2.3718686 -7.762185 2.0511858 -0.70249206 -1.1386842 4.774303	Germacra-1(10),4,11(13)-trien-12-ol is a sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.
9548666	-1.2712473 2.8244612 -0.7979969 -1.6575043 -0.2519681 -4.7854214 -3.5396638 1.1715918 -0.6326434 1.2744476 3.1903095 -3.6696935 -0.0152338445 3.2843242 1.8491498 -1.3912301 1.1597723 -0.0340156 -5.837931 2.834794 -1.8472242 -2.0134037 -0.19392273 -3.681018 0.03870313 -0.7577331 -0.8398014 3.6095505 -0.77155054 -3.0006282 -0.09174526 -2.022358 1.900128 2.691235 1.0402176 3.0479603 0.33193657 1.7038641 0.77107584 1.0504115 -1.912475 2.122022 0.4271381 -2.2944045 -0.6510322 -1.3853673 3.0835276 -2.4050293 -0.65336585 1.3401959 4.500503 -0.91449827 1.9150889 2.4715428 -0.29903802 -0.34755084 -0.8463694 -3.2705522 -3.0223308 -1.0410345 -0.5876646 -0.16991496 -1.1888555 0.9224601 -1.1967697 0.67820275 0.7123883 0.81483483 -0.84794897 2.2282808 1.263328 1.1364338 -2.4279864 -0.34088558 -2.1433413 -0.6826792 -3.6173437 2.8559265 3.487564 4.4917364 -0.4525334 -3.6375651 -0.52044445 0.2890702 -0.2026407 -1.2211246 -1.3689888 -0.36752892 3.38666 -0.28928924 -1.7801232 -2.2666805 0.032547414 1.2901262 0.1912733 1.3247247 1.5947121 -0.8086853 -2.7066386 -0.98975646 0.00315281 -2.90597 -3.1469326 -1.6939793 0.94939667 0.5435256 0.43672168 -4.025937 1.3937514 0.41520542 -1.8234564 -1.909257 -3.0307965 -0.6876913 5.0239916 -0.7599881 2.616719 0.242293 1.2546022 2.127289 2.4161198 -1.999877 -2.9613478 -0.5684059 3.1990566 -3.2966015 3.9531438 2.8419569 -0.9914448 0.64989454 3.1011324 0.91372806 -4.617018 2.2415295 3.7298727 2.0718598 -0.40126008 -1.7005298 2.1988122 2.9234216 -0.61643434 -1.3494078 -1.4326496 1.4968238 5.398213 -3.3432508 -0.5507685 1.7522733 -2.0642164 1.1765027 4.0157948 -1.7766838 -6.461588 0.21285357 -0.5834608 1.3847607 3.4378781 -0.86647195 0.8012822 -3.4611576 -2.2353609 -0.55728287 -1.9776896 -1.1289315 3.7050166 -3.8429434 5.9185762 3.0378785 -2.4729886 -1.1485825 0.5820199 -0.5639831 3.7591677 -0.43117645 2.8092458 -1.2523614 2.2326112 1.5527394 -1.1314619 -1.139024 3.817105 -0.58381057 -2.4400535 -1.9773612 1.948425 -1.1988492 -3.8838565 1.4902066 0.6172896 1.052321 3.2806184 -0.6871661 0.51727736 -0.36171114 -4.1997256 -0.22979611 1.1211548 -1.1584027 -0.3095836 -1.5264823 -0.95357597 -3.8247676 1.1912384 2.6275377 0.5326974 0.28417215 1.1135037 -0.88473374 3.9680467 2.474846 -1.9485735 3.276416 0.44717753 1.2305914 3.022319 0.32063243 -1.6060507 1.784711 0.26691714 -1.300204 1.9835229 -4.2623544 -3.7666638 0.4286694 -4.6549883 -0.9501974 3.2870922 -1.6873384 -0.45786187 -2.0987122 1.0002437 5.603508 -1.0228691 -0.98723155 -0.4063373 0.8377201 -0.08233713 -1.2249763 0.92031884 -0.19367975 0.847474 -1.9604347 -1.2394918 0.37721473 -0.095909745 -2.233482 2.190871 0.91154754 -1.1672345 1.3868936 1.3357484 2.3836377 2.0700772 0.06502662 -1.959785 0.5620284 1.0988268 -3.3717523 1.5847034 -3.1706138 -0.44453168 -1.9108691 -2.3239384 1.5249879 -2.1258888 -0.51081896 -1.4521573 1.9582113 0.60411817 2.3193548 1.5976008 -0.169087 2.4200313 4.6650515 4.817465 -2.5931094 3.260364 1.6338221 -0.0031564832 -0.22209403 -3.443104 -3.5946214 -2.9318655 2.3953578 2.3067315 -2.23828 3.4599917 -0.3758508 1.3215067 -1.6767231 2.9794014 0.48354098 3.564384 -2.2370622 1.0079308 -2.6636698 -0.11733577 0.18428406 0.6041667 2.6855605	3-methoxyanthranilate is an aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid. It has a role as a mammalian metabolite. It derives from an anthranilate. It is a conjugate base of a 3-methoxyanthranilic acid.
86580860	3.73993 11.031808 5.76813 -15.184893 5.5319357 -18.601084 -4.888642 11.826678 -7.5495586 7.316724 10.652723 -20.30998 -2.210929 -4.5187993 -2.5639741 -8.749969 -3.7790942 7.561418 -27.577316 3.0068321 -16.167904 -14.401473 -4.547288 -29.941319 -8.615267 19.686686 2.7357304 16.915905 -10.894648 -14.027259 3.657623 -10.962077 -0.46744138 16.322134 19.532145 12.208941 -13.22969 32.794174 -5.9246664 16.069231 -10.581545 -19.327417 -2.7424884 -2.8606176 -21.323902 -0.7340195 -6.6035666 10.290052 -2.4301574 22.385845 16.830698 7.473909 14.899869 11.251216 16.895416 -14.008896 3.6825137 2.2158759 0.4515502 -6.619668 -2.8035502 -25.912836 5.8211474 27.842724 10.473518 0.9348562 -0.42011017 -1.7491546 3.7347732 -6.6200714 -1.1026142 -1.8442175 -12.992582 14.05834 -5.034829 -1.1906533 -7.567177 14.56937 1.1241376 4.2907805 -18.338243 -7.6447043 -0.46651548 16.09044 7.0013947 -3.2960265 12.431735 8.3836155 27.115076 -11.876839 5.057426 12.575961 9.835395 -1.3974745 2.6537468 -2.5057423 5.283972 1.1184843 10.284078 16.043402 15.270806 11.448144 -14.839441 -1.8665358 -12.584765 10.314714 3.0050528 7.3467264 7.3537517 20.012312 -11.443992 13.093015 -14.8103 -3.893241 9.213002 -7.280242 -4.7644897 10.354839 17.035553 22.753902 26.939241 10.372001 -21.315758 -2.3095934 9.27805 -35.68843 19.744736 25.37182 -1.6232346 14.773985 23.653502 -11.717168 -12.282793 14.862717 22.40548 -5.171387 10.623885 3.7466006 33.221443 1.02038 -17.643639 2.1004927 4.412395 12.42625 31.39955 -32.861477 -13.511825 27.769987 -21.424574 3.8875196 10.729595 1.3741677 -16.803968 8.628532 -11.671135 9.710651 19.241545 24.39427 36.62033 -2.8959155 -25.744316 3.9260614 -15.4979725 -16.475147 18.48135 2.6602173 23.278322 20.237072 -11.558356 15.199723 10.631956 22.621428 -0.4773446 -1.1957598 -7.2363267 -0.88519907 34.145016 16.77193 -28.838402 -30.310642 -1.5002029 3.1581686 -13.301703 4.5810223 16.909424 8.246913 -1.7790054 -2.4472785 13.378026 19.196472 8.552864 27.60316 -7.070654 0.16008475 -1.3029583 6.081241 1.1303096 15.926271 11.990591 2.9275346 -13.703637 -2.0406568 10.267478 12.079943 5.9743643 -17.92676 -0.2804515 1.6556562 -0.594427 3.6844897 -5.75217 -3.9616044 7.73432 -18.826374 -1.8524783 3.5964432 -17.008331 -2.4711967 19.531199 -11.307067 -7.6234016 11.044774 -9.657926 12.556292 -39.01248 0.05497937 -15.262931 1.5125842 -13.461505 19.076551 -1.3689466 3.8634303 -12.169191 -7.77183 2.1410491 -0.15603799 26.833397 2.46501 -13.971057 1.1596675 -2.3306813 -9.143878 6.8309665 -6.40793 12.872963 8.99043 5.124946 -10.152658 -9.523832 15.252031 13.77236 0.19442308 -3.6668253 9.631576 4.7604165 -2.7618582 11.905054 -22.139235 -16.837128 -6.0987334 0.94431263 -14.00581 -0.12280309 -9.44973 12.694475 -2.1612332 5.031966 -11.671567 20.689425 -8.040215 -10.803799 -8.37692 1.8347492 4.369654 8.764798 28.27761 -9.752327 -11.804363 17.025703 -6.107577 -9.3669815 -4.125242 -5.578627 -4.7401066 24.408293 4.8611536 -0.21280922 -1.875684 18.369473 12.958697 19.83499 2.1347268 20.812634 -2.7475781 7.511271 -22.33506 9.756446 -2.092918 13.361273 12.875393	1-O-(6-thio-alpha-D-galactopyranosyl)-N-hexacosanylphytosphingosine is a glycophytoceramide having a 6-thio-alpha-D-galactopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a 6-thio-beta-D-galactose.
56927999	1.9818257 2.6387162 0.5826747 -1.6262695 -2.941038 -4.34714 -2.5471308 0.4927574 -3.093758 3.111332 4.2252035 -1.9666221 2.8811772 0.65241253 0.6143395 -2.58519 1.9851463 0.47024614 -4.16363 2.0229776 -0.8450543 -2.6512425 -0.80403274 -3.810473 -2.8144724 -0.16519389 2.9398825 4.2947946 -1.8098866 -3.0500097 -2.2873611 -1.0321747 -0.2506179 1.9628384 4.2707796 2.3809118 0.7065516 0.6622598 1.6761314 2.8678803 -0.082306296 -0.15771088 0.3551536 -0.066255406 -0.95941186 1.7018979 -0.16542038 -0.8870327 -1.1918428 -1.5290866 3.853195 0.93025565 0.79482585 2.1768885 0.44582713 0.54697895 -1.225001 -0.25564945 0.5890853 -1.1623241 1.4489266 -1.2480307 -1.316012 2.1323192 -1.125404 1.675038 2.0253503 0.78822064 2.2070897 -2.321064 3.8485208 1.7028486 -3.7774847 -1.4734625 -1.8966085 -1.615927 -4.0469227 1.568343 0.9632768 1.8602483 -1.3064748 -1.3050308 -0.466789 2.9609783 1.0095569 -1.641185 -3.0412664 0.06630149 1.7309158 -0.11810684 0.32218298 0.5198215 1.7372413 1.555858 -1.7082758 0.5924782 0.43171903 -1.3137225 -2.0923443 -0.19499609 2.6381803 -2.285235 -2.3373864 -1.7216882 -1.0340557 0.96337676 -1.5364974 -0.28664753 0.6105995 1.1534514 0.31989625 -0.14461632 -3.494246 -2.3969388 -0.013895743 -0.5660992 -1.2662556 2.132528 1.5381937 2.6333897 2.372855 -1.8679408 2.3168645 -0.46489275 0.9812357 -3.6870112 3.3489826 2.5659292 -1.0755413 1.3953266 1.3482661 -0.7936018 -3.2549746 1.4912119 2.7219086 -0.33605713 0.014321297 -0.7556802 4.825861 1.7561415 0.198681 0.42014486 0.060886905 2.376937 3.671092 -5.902065 -1.6256381 2.131659 -0.01750563 -0.57479095 -1.784378 -0.7050278 -2.9655097 1.095099 2.4380786 -1.0037528 0.66448474 2.0693576 3.1496925 -0.88466895 -4.0164804 3.0151684 1.1753014 -1.3906492 1.5407567 -1.726585 2.9036818 3.77862 -1.7845973 0.4162484 -0.73921496 3.2669015 0.5412066 1.4944744 -0.9357206 0.6474776 3.4762847 2.1839592 0.73262316 -1.2061205 2.4200304 -0.6317954 -4.291916 -1.2637941 0.49525082 -0.26047978 -4.319672 0.020624667 0.27327305 0.7825941 2.5647094 3.7122319 2.1635993 -1.0878459 0.25857785 2.5104098 4.380364 -0.8974919 1.8086505 0.6259872 -0.43276957 0.7866127 -0.069587916 1.7233263 -1.0771264 -1.2722721 2.2763448 -2.087953 2.7015247 0.10793994 -0.012981519 1.3354677 1.8385282 -1.3013476 3.7706826 -1.5333419 -0.41636187 -3.1040993 2.133432 0.44827136 0.15228102 2.6101897 -2.203118 1.7155924 -3.7236364 1.1768885 -1.0381482 0.71641773 -0.5950037 1.3638444 0.6329071 2.1580493 0.2461244 -0.96746564 1.2668519 -1.4664971 -0.34988838 -2.4369683 -2.324018 -2.9918728 -0.6468675 0.036818013 -0.93377286 -1.3531773 -0.08564614 0.017426759 -1.1361382 0.96182305 -2.067954 1.0248204 2.3053513 1.4043036 -0.82321674 0.7092327 0.012458675 -0.96803296 2.4190238 -0.52932054 -0.6779111 -1.7330239 0.88220805 -2.7633462 -1.4395589 -1.9072044 -1.6521611 1.4887258 3.242391 0.500949 1.9642785 -0.8136704 -1.3814778 -0.074441254 2.1622722 2.4105792 -1.001363 1.2711526 0.46220523 1.68687 -0.6997918 -0.9912382 -3.4877884 3.3065062 -0.86881566 -0.35959995 0.47573686 0.7412705 0.22168884 0.3991784 1.0907329 2.2875752 3.9770415 0.81216604 0.10806647 -0.25478703 -0.30818477 -0.49008346 -0.50452554 1.2760935 2.887229 1.2973347	(2Z,4Z)-2-hydroxyhexa-2,4-dienoate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is a conjugate base of a (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid.
13289	-0.70082414 3.6210284 0.15467444 -5.031369 0.44603422 -6.530748 -3.0923357 1.7865055 -2.9973128 1.9371644 5.5875845 -4.5688343 2.2254388 2.2582786 1.4466566 -2.1156306 1.2168734 0.11229621 -6.534639 3.0066278 -3.5104563 -3.2668173 -1.0190296 -5.134126 -0.51776505 -1.4123992 1.4168957 4.864688 -2.7000217 -4.047065 0.24034134 -2.8787634 0.3995318 2.3685408 1.1279455 2.6542234 0.8074497 2.405501 1.6071767 2.3697593 -1.215637 1.9712987 0.7264347 -3.2022057 -3.365356 -2.4626818 2.6448264 0.32260305 -0.9146204 5.280804 5.2901263 1.2754734 0.97027105 3.3990183 1.9730395 -1.1586345 -0.4857557 -2.0202713 -2.0486224 0.055878118 -1.9597669 -1.8123032 1.2644132 2.919406 -2.2219243 3.3647635 1.6257689 -0.36811796 0.69258016 2.5496979 0.030732915 1.6194056 -3.5916846 1.7208337 -2.649121 -0.90541315 -4.8157454 3.289276 2.314502 4.1609654 -3.153796 -2.500044 -0.6927748 1.7227798 1.6159923 -1.8860149 1.5836477 0.763002 6.2525177 -1.3826318 -0.31616753 -1.6737251 -0.78209454 2.6044624 0.1940051 0.43177944 2.1809561 0.0075992104 -3.6430023 0.069074355 0.7687149 -1.1326557 -4.2036295 -3.019877 0.9525758 -0.36052018 -0.8372198 -3.0579805 -0.0012165159 3.638337 -3.4650285 -3.4252234 -4.7129135 -0.16705003 3.1839738 -2.4206138 2.6181304 2.4785566 1.8086673 3.6765468 1.4276776 -0.042774685 -3.1879888 -1.5367328 5.4648943 -5.84045 5.568124 7.243416 1.0479717 2.3260138 5.6171923 1.9158195 -6.749134 4.5871663 4.9270864 1.6575462 -1.8969277 -1.4450392 6.6181607 2.452536 -1.4986751 -0.7927288 -0.6216961 3.8138819 8.352897 -8.49666 -0.59405786 2.6411426 -5.1674204 1.4223646 4.0550776 -1.5807304 -7.392503 2.4602425 -1.5521083 0.36292905 4.24021 2.6310182 4.5478325 -4.404341 -5.9593787 -0.03582955 -2.8515499 -4.199987 3.5305886 -3.2391126 9.41516 4.1402307 -4.9251814 -0.61292464 0.94545925 3.789867 3.1703985 1.5720079 0.28906432 -3.343434 8.068324 4.5185175 -6.650541 -4.697034 5.065721 -0.47699943 -5.248778 1.4304781 3.5238757 1.1346684 -4.4332366 2.0345235 0.040303376 2.283855 5.297115 2.5631723 1.0118234 -2.638442 -2.1348503 -0.7302676 3.0246186 1.1080613 0.51181316 -0.36024594 -2.1058633 -5.8886695 0.81946766 3.572889 -0.40008345 -0.7839815 2.0789835 0.98071283 4.1199613 3.582538 -0.8193121 1.7042309 1.7198184 -1.0801678 2.161355 3.4624305 -4.341411 0.39094013 2.3275702 -0.5002823 0.74537796 -1.5282269 -5.4666734 0.67932343 -7.3954616 1.6412739 1.6386089 1.0847906 -2.4823806 0.5807554 1.9306555 4.712768 -1.9399923 -3.5003061 -0.12534797 2.4173303 0.8623144 0.09993169 -1.1201533 -0.46395987 1.9424157 -0.2073611 0.10799649 -1.1519612 0.78351873 -3.110616 1.260721 -0.7227736 -3.6010036 2.1786623 2.4892478 4.115568 0.9800667 0.35470772 -2.7676628 -0.74323523 3.1879494 -2.9185634 0.63883877 -2.643099 0.39207003 -3.117037 -3.7574623 0.13411474 -1.8560209 -0.20759241 -0.46647704 2.0171742 3.0759542 0.47450337 0.29323676 -1.3300117 1.7186993 5.6828737 6.870827 -2.1685088 0.9037183 2.4722462 0.96012866 0.40655142 -5.2857337 -2.7581701 -2.4153848 5.0566816 4.8736663 -0.9543414 3.398496 -1.0215259 3.954963 0.26306498 5.565342 0.6558074 5.480381 -2.6023555 0.46230263 -5.2000346 0.9794463 -0.7016469 1.7619745 2.8684402	Ethyl N-acetyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine. It is an ethyl ester, a member of acetamides, a member of phenols and a L-tyrosine derivative.
39765	15.287256 10.230645 -2.542921 -4.791664 -7.9335613 -2.577304 -10.633429 -0.040578 0.040636107 11.097761 10.700852 -5.796701 -2.4798465 13.213561 -1.4390587 3.6669586 17.144564 -1.2576165 -7.410972 8.634655 -4.22853 -5.394458 -16.170301 -2.4548163 -11.396124 -0.10800286 2.1197627 22.824064 -0.9339809 -5.2731357 4.942934 2.2430792 -4.244252 8.812795 16.639929 -7.0262337 -0.58751905 6.744367 -2.3231318 -5.0724187 -10.328461 7.763528 15.770205 -0.72799754 -1.1389458 -4.7045794 4.6124043 -5.8486385 -3.8907163 5.6322274 9.382774 -9.1794615 3.9428852 -3.4014046 3.7843657 8.148256 -2.3291423 10.040298 -5.900336 0.62413245 11.427147 -8.406536 -5.870237 20.106508 -4.6597505 0.9557893 1.418736 2.6322377 6.0008893 -4.698384 -7.9288936 4.0745773 -6.0390825 -1.0421677 6.4566393 -6.0199904 -7.8657126 17.4451 7.601838 7.71835 -10.942392 -4.3596387 -2.3359528 13.4016905 4.4014826 -13.215797 5.433324 -7.7671127 23.696072 -9.630972 3.2698429 -2.9567716 -6.67497 7.3014903 -9.731043 9.587179 -0.8503051 -1.5836018 -3.9735758 -3.3734503 3.746707 -15.852797 -13.666524 0.20976496 5.8100357 8.624979 -12.225883 -15.839555 -8.411223 13.220174 -8.969777 4.531429 8.420611 1.2686988 14.900517 -9.412026 -2.1243682 2.2113082 10.848779 9.496551 0.05914227 3.9605958 -4.4747014 -4.311913 11.213709 -18.406128 17.282969 5.6301723 -2.4701684 14.684018 3.3987904 3.1586006 -20.047861 12.380519 14.05627 3.85912 9.680487 4.3258634 9.48753 11.981506 -4.8263354 1.0208658 1.3729453 5.6385226 2.9338784 -6.5519223 -9.514363 15.003523 -5.2486014 3.2960455 -6.4701037 1.5236177 -6.938026 0.15008156 5.7671633 -2.5874448 6.1756635 6.6624117 11.829704 -5.7224646 -15.055092 0.4397931 -14.329851 -6.6661615 -16.541811 -6.5892367 17.702463 9.839512 -10.754975 -3.5051067 -0.6977856 5.696098 4.492641 4.420838 -5.595271 -0.481189 -1.7144384 15.044788 -5.954026 3.9793634 -1.5980492 7.2909474 -11.777078 1.3518877 5.773277 -2.1504164 -0.51514107 -1.627495 -0.29523665 5.313939 12.15395 9.962115 9.933585 -6.1819677 0.50953084 2.5426514 6.8742485 -0.7873496 2.7426343 9.304252 8.472821 0.99029016 7.7053666 12.407681 9.709246 8.730365 6.540578 2.2347865 0.9215138 15.127425 1.3958353 -7.9169188 -7.9166865 -6.21534 3.5933163 4.9483685 3.0409672 -12.398518 -1.4381132 4.872463 9.33174 -7.415028 -6.0020947 -3.4391227 -0.47599024 -11.113963 -6.6605077 -0.60850817 0.7679086 9.686396 -0.36238974 -1.9375021 6.5551634 0.7057246 3.7958128 10.703877 3.5654888 2.242965 -3.8708208 -10.085911 -7.1970634 -4.960828 -8.194287 2.3596303 -10.811744 -2.397857 2.4359024 7.372714 -5.6316366 -7.3261003 5.8455696 4.7036457 1.5990024 -0.30307078 -0.68833125 12.485987 6.1804123 -10.757922 1.0744458 -1.9609283 -11.129472 4.9176226 -5.886139 -2.0162086 -9.845262 -6.0160804 -3.9268951 -4.8380313 11.47106 3.747938 -1.7819327 -3.5751233 -1.1521016 11.077545 12.570865 -7.8797007 -7.2043734 -8.520725 -7.8139324 -10.051857 -15.563768 -8.19904 -5.707665 1.4250469 -1.4357811 -12.608729 -8.747069 -8.023226 8.713228 3.5620697 4.8279033 -4.203507 16.841858 2.4255552 -1.6875386 -18.82273 1.1316664 -5.6834064 -1.0387709 9.70473	Vecuronium is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.
6805	-1.4571996 2.8768156 -3.02892 -2.25385 1.0260111 -3.2235117 -4.4713125 0.7176212 -0.51824564 -2.8113544 3.226365 -3.6109724 -0.7700167 2.7712963 0.5566221 0.45528936 2.5916972 -0.18853281 -8.200548 3.2008305 -4.36249 -3.4432013 1.4916323 -4.704435 0.8920613 0.17844304 -0.9995046 4.4831567 0.41815266 -2.4310136 -2.6034334 -2.7077758 6.3492827 4.7205324 -0.4986743 5.640072 1.5759777 1.6629162 0.88855433 0.78009206 -3.5132 -2.0468578 1.274694 -4.898181 -2.4079776 -1.0350871 4.269329 -4.6608706 -0.86409146 2.2418923 2.4082105 1.4998779 5.7518387 4.0536113 1.9131469 3.5330563 -3.5921795 -2.6117554 -3.8835392 -0.7352095 0.6755806 0.33242363 0.9256933 3.7889757 -2.0411475 1.4895749 1.5944687 3.85174 -1.1576495 2.7059598 1.9871938 4.0062933 -0.52814835 -1.8226411 -0.95557725 -1.3892794 0.13469246 2.9018037 6.373062 4.8979106 1.4660428 -3.7296252 -0.25212228 -0.63144743 -0.23525444 -1.3962947 -1.2146561 2.4081252 4.573645 -0.35591704 -0.27792472 -2.0512714 1.0832958 2.4385548 -0.5261005 3.0235152 -2.3789694 1.83335 -4.4948053 0.16629136 2.801366 -2.0755131 -5.80868 -2.7172263 1.0277677 0.6326122 -0.45131218 0.04580634 0.5233637 1.0754437 -1.1218798 -3.430838 -2.7300727 -3.24004 1.1072704 -2.6400113 2.8879147 2.1405718 -1.1816862 2.7402089 1.9654902 -3.8524065 -3.8264225 -1.7488617 2.1053784 -1.8620375 2.7010682 1.1640332 -0.319196 0.6416336 2.6753154 -1.4460177 -5.8668847 4.4505625 5.3444743 2.4126894 -0.09105344 -0.8538116 4.5697966 2.0419474 0.084545985 -0.583746 -0.5124998 0.5939095 4.098975 -7.4354954 -2.7886596 3.2989392 -4.5927687 -0.33705747 3.6592398 -2.02392 -5.705034 0.2133731 0.63951325 0.0151930265 6.0135293 -0.03871879 -1.5451001 -3.0494509 -1.4318714 -0.288641 -3.5615659 -2.3441415 1.1417499 -4.124731 9.110897 3.1398811 -3.0913553 -0.38702634 -1.8314415 0.61959875 5.8648925 -1.8936226 1.8372468 -2.826366 3.2876215 -2.7392232 -2.6927712 -0.25019154 3.9248862 0.39267564 -3.397008 -1.9842356 4.400689 1.3665985 -5.2473464 2.2920146 -0.4205257 -0.21422371 6.6792254 1.9087839 0.084418006 -1.3788527 -3.6486053 -0.968599 2.2023656 -2.9482362 -1.13483 -2.1880429 0.48955426 -5.784381 2.6078758 1.2934345 -0.1035409 0.41773063 -0.9250869 -0.8829044 3.2618854 -0.22258368 -3.8611932 5.3852067 3.4174163 -0.030029103 4.064286 -0.6873081 -3.029217 -1.8419253 -0.9034345 -0.025717989 2.6202717 -4.351436 -3.9072146 1.0321125 -2.7813375 -0.3350176 2.7498214 -5.851456 1.6413928 -2.4733958 3.96373 4.253665 1.4742739 -0.26614726 -0.9802507 0.7549913 2.1091094 0.2245861 -2.3791344 3.6386466 -0.11779164 -4.496639 -1.1595534 3.1813717 -1.885214 -1.9913194 4.1004105 1.4014326 -3.9952636 -0.9349077 1.7880789 2.4869106 0.47054473 -2.085543 -3.6413558 -2.4239433 4.58111 -0.8870446 1.4282382 -4.0657277 0.4494457 -1.4713012 -1.2601268 3.1479976 -4.4899645 -1.1231983 -0.56320107 0.001550585 1.2084609 1.4527847 1.7482734 -2.246611 2.619972 6.1476026 6.183471 -3.8236063 0.1204983 3.8582108 -3.5195396 -0.53297067 -6.9313836 -3.326758 -2.171944 2.568227 0.49916878 0.6502742 2.9746177 -0.8155663 2.312027 -2.8535879 2.7609313 2.2380998 1.6470459 -4.255593 3.310401 -0.10461366 2.0675008 3.5138628 0.75791514 1.5587444	Chlorfenac is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).
25200992	2.8805904 1.6316081 0.7125639 -2.334538 -3.8261998 -3.326046 -0.46447396 0.52749735 -0.6827935 1.990386 1.8246382 -1.148607 -0.001782313 -1.7082269 -1.5213238 -1.8944303 1.0400436 -0.8156363 -0.69881606 2.6672924 -4.4263353 -2.4758065 -3.7024841 -3.5403283 -2.432435 1.9627373 1.1974951 3.6287072 -0.40385568 -2.8044977 -2.1188395 -1.6597575 0.72193336 3.112555 3.5889995 -0.06094677 -0.39486623 2.012166 1.111953 4.3946204 -3.99367 -0.23322338 3.0209033 0.6054786 -0.7105846 0.41479912 1.231646 -1.3437614 -2.6517773 0.75572157 4.26201 -0.7846286 1.8669834 2.4144242 2.6625 2.2800603 1.35201 -0.29163098 -2.0408309 0.54851454 1.8080122 -1.1953479 -1.3448074 2.257974 -1.1344906 0.88266885 1.4819475 0.6894917 2.0788412 -1.1993936 0.2672096 3.3535023 -2.9603074 -2.443922 -1.6886865 -2.9232566 -2.515682 1.4255902 0.2571547 1.5035245 -1.5930169 -4.429837 -1.0944451 1.9746236 2.1990585 -2.432983 -0.50580513 1.4531963 1.60175 -0.7988494 -0.31510812 0.07984665 -1.4956685 1.7175554 -2.433626 1.6379607 0.33074287 -1.4861807 -1.4530303 -1.2780944 2.9321606 -3.8216255 -3.513851 -1.3287085 0.50373155 -0.4417918 -1.9901066 -3.1890154 -1.6787367 3.4505098 -1.1737049 0.61253864 -0.35761392 0.41729358 2.5602176 -1.793358 1.4316971 -1.059227 2.4105725 1.4569063 1.873999 -1.4611895 -2.2397976 -1.8376491 1.1712399 -3.7176871 4.2015595 2.5824418 -0.5576572 0.8166157 2.5123026 -1.0366019 -4.091196 2.1123862 3.3724778 1.4795032 3.3781815 0.41271788 5.693979 1.1194873 -0.43223712 -0.5658443 0.4126137 3.468913 2.7347293 -2.6418211 -1.1944435 4.166702 0.27983728 1.0443815 -0.2628619 0.8916793 -2.4046228 -1.8004673 0.7313764 -0.051861923 4.2889004 1.4242163 1.846812 -1.257167 -5.6083727 0.85944605 -2.0081773 -1.4096146 -1.6036232 -5.421 5.1877937 1.7462456 -3.1251585 1.0022131 -1.3117356 -0.029406369 1.6839108 0.793025 0.4351078 -0.9810394 0.63791543 3.6664677 0.9309807 -0.64982945 1.8231121 1.4045464 -2.7466667 0.36084557 0.4420689 -1.6985333 -1.7155365 0.7495337 0.90975446 2.2005627 4.3256946 3.9308372 1.646411 -0.1731737 -2.6874578 1.8273698 3.381698 1.0741233 0.83280677 -0.3598249 -1.8286197 -0.45935258 2.5278838 4.9760137 -0.3447558 0.17113817 1.7607036 1.3508344 -0.18069077 3.823255 -0.30386055 -0.44475663 -0.1315864 -1.0925276 3.9917214 0.21423756 -2.772244 -3.199191 0.1406349 2.1572764 3.2784111 -1.8636781 -1.9663341 1.6417327 -2.7618053 -2.2802992 0.66855 -0.725979 -2.9235651 0.5294488 -0.70515823 0.73988926 -0.3357603 -0.61810434 1.8031992 0.9979077 2.1138372 -0.098505005 0.56539905 0.40046763 1.4033129 -2.1720135 -2.9058712 0.6332508 -0.63040715 -2.5143569 0.9853676 2.999462 -2.4235153 -1.6249743 3.7967901 1.2187765 -0.52221197 1.665376 0.05474244 2.8149295 3.3406575 -3.3175604 0.39535198 -1.884635 -0.70647943 -1.0406599 -0.65251315 -0.22384012 -2.6991694 -0.25798434 -0.5106486 -0.64423716 4.009025 -0.47484955 -2.2290337 1.4747052 3.2621696 3.437189 2.8523612 -1.5583241 1.2805364 -1.5172127 -3.1448917 -1.923554 -2.2900052 -1.6292657 -1.1471384 -1.7339349 1.758213 -3.1224728 -2.1138723 -0.38108337 2.3931344 -0.56469256 5.0461664 -0.98254263 3.6809912 -1.315469 -0.22452554 -4.1240215 -0.19603065 -1.1483164 2.8594303 2.4171762	(5S)-5-(carboxymethyl)-L-proline(1-) is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is a conjugate base of a (5S)-5-(carboxymethyl)-L-proline.
11820149	0.19483477 6.9147353 1.2937288 -1.459548 -0.672871 -6.4945674 -0.6354412 2.6987004 0.7925689 1.9512984 3.6371353 -3.8902168 -1.6773849 2.4058342 0.09557217 -0.11398873 0.46171603 -0.66533214 -8.167947 4.13687 -4.514724 -4.6158834 -3.9089289 -2.7650168 -3.450493 1.6317139 0.4298179 2.3966894 -1.4930089 -3.7807152 0.23493977 -1.2460965 -0.80246496 2.944198 4.8806176 2.8980293 -0.5999298 4.329577 -2.0432782 -0.37234515 -2.983169 0.20195533 -1.8724753 -2.672729 -4.0417466 1.2842864 1.3416121 1.8248003 -1.1894673 3.4523757 4.3946295 0.37659872 2.4772933 2.1486273 3.8509438 -0.94864887 1.2693337 1.5776702 -2.8631158 -3.4325845 0.7024085 -4.2917924 4.5834355 5.6326203 -1.1981043 0.22557476 2.0925865 -0.31378454 0.57160974 1.1084316 0.30199793 3.575439 -3.9108946 1.6250442 -1.0537789 0.6841215 -3.4808292 2.9613917 0.53389597 1.3781512 -1.7145965 -2.4297645 -0.17013869 0.8640782 0.45376766 -2.0455203 4.7707973 2.6912894 5.64356 -0.9806073 -0.93318486 -2.2316587 1.090067 -0.24670069 0.3580736 2.8824344 2.8212483 0.13616936 0.5557531 0.30791014 4.0118594 1.867995 -4.066539 -2.9098005 -0.54387605 -2.7205322 -1.2675333 2.7758853 1.3762329 2.3222923 -2.6398609 -2.7345557 -2.376574 -0.78399205 3.6855567 -1.4152024 -2.8632607 0.557538 2.3017783 2.5647566 3.1220844 2.2605948 -7.5341034 0.58280146 1.281112 -2.4842987 4.574622 5.50173 -2.0232327 3.0200703 2.353473 2.3938851 -3.786212 3.4708345 6.683463 -1.045442 1.63204 0.08200963 7.8301015 1.5399654 -1.7111692 -0.42822713 0.09189533 2.828213 6.8185296 -5.7780495 -0.8955872 5.530867 -3.6424377 2.0824692 3.083729 0.7827181 -6.761075 0.8233164 -0.18090054 2.2556682 4.970807 5.38637 6.3820453 -2.2206702 -3.5602958 0.108432174 -3.9603817 -1.8484063 1.7831112 -0.9378993 7.4697804 -0.25271678 -2.3424497 2.2224576 2.2569451 5.0218678 2.9793248 -2.4607036 -2.4592302 0.062019765 7.4394803 4.5185657 -0.37662858 -2.755835 -2.2506077 -1.1475177 -3.767718 1.4033531 3.282663 0.24965797 2.609444 -0.72328544 2.1607945 0.7998499 2.3869064 4.4170866 1.0022465 -1.6463691 0.59753335 2.7755446 2.2335763 0.90335566 -2.2135763 -1.1106676 -2.0235796 0.09275348 4.1630826 2.5176303 3.250878 0.39158964 -1.5211143 0.19209011 1.4621685 2.7021124 2.7185605 -0.50704485 -0.7888549 0.18935165 -1.2457837 2.213564 -1.8245904 2.247066 5.591824 -1.8122206 -2.3769336 -0.6010741 0.25279886 3.6353884 -3.6846097 -2.3348286 -2.601875 2.1682796 -1.9675418 1.2874815 0.8799486 2.1453335 -1.706415 0.7061552 0.5297389 -2.7377212 3.2066298 -0.3436644 -3.7033193 -2.1332343 0.19216695 -0.40086386 0.6985645 -1.9787674 5.927354 0.61440855 -3.024233 -1.6208332 0.63127947 1.227955 2.8794162 1.2603811 0.3279643 1.8382602 0.7728366 -0.94556856 0.6029877 -4.4610996 -1.7730755 1.676031 0.41954735 -2.1448822 0.5797062 -0.42137384 1.9127687 -0.46629906 2.548421 -0.95391744 2.4522507 -3.4432433 1.2732531 1.4584244 -1.0473347 -3.5589907 5.8499055 6.405611 -1.6822823 -5.6368294 0.97616035 1.039017 1.3176659 -0.7035214 -1.3042529 0.06634956 4.6997714 -2.823626 -0.14889514 -0.00016546063 3.7573476 0.23316352 2.3451684 -2.8475556 4.6005025 -4.0424814 0.14250903 -3.870286 -3.348038 1.1350963 2.9821713 3.1465237	D-erythritol 1-phosphate is the alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration. It derives from an erythritol. It is a conjugate acid of a D-erythritol 1-phosphate(2-).
24796645	1.2427942 2.0069203 0.59732544 -2.884755 0.72771275 -3.8952477 -2.6368344 2.7066963 -2.3847485 3.7488062 5.915569 -4.278542 0.46255642 1.0693507 1.8445656 -3.98234 -0.12282947 2.3687923 -7.4251857 1.2892977 -3.721943 -2.0615907 -0.0032487623 -6.1367807 -1.9414673 1.5211487 0.049560003 6.2429385 -5.0647473 -2.6720252 -0.9618902 -2.9995906 -1.7489998 4.1844144 5.2115326 3.7191641 -2.4814396 7.183154 -1.8417853 0.89585024 0.13481328 -4.06205 0.40282512 0.2328161 -5.178725 1.1067158 1.5664614 -0.15420789 -1.7268566 4.2913823 4.0540643 2.1344519 5.1772375 3.8912568 0.24656901 -2.3829942 -1.9986637 -0.028037556 -0.6669259 -3.171832 0.5892383 -4.413209 -0.8298713 5.0749516 0.84710914 0.89192075 0.9112749 -1.3575873 2.8416083 -2.060203 1.8261501 -2.4406385 -2.0241284 1.4686233 -1.9520713 -0.14817578 -3.3600566 5.8949714 3.2717547 2.3930368 -1.8067648 -0.9300866 -0.16254058 4.1422324 -0.013758071 -0.5857465 -1.2406014 1.7775029 7.283525 -2.96119 1.2606596 2.6198676 1.6644751 -0.68093187 -0.9193898 -0.31797135 3.5899942 -1.4361613 2.1785166 3.8041468 0.21012947 2.4422355 -4.053158 0.79329026 -3.6446147 2.9309204 0.045133486 -1.8614907 2.6096392 4.181173 -6.600408 1.9648002 -3.9489388 -2.1739419 1.2397976 1.5068096 -1.5376076 2.8522902 2.2964828 7.242035 8.187536 0.84287983 -2.173131 -2.1790612 4.037001 -9.187339 5.8845153 4.632108 -0.75524765 4.9322777 5.924039 -4.9145923 -1.9506164 3.1817424 3.2792666 -1.1678264 4.6934905 -0.1824157 6.235629 2.3559449 -4.3024244 0.8788518 -0.24434628 1.0707774 7.1290765 -6.5167084 -3.0468245 6.4558897 -3.9558246 -0.48812246 1.4304379 -1.5877544 -2.190968 -0.4737965 -1.1857598 2.0841496 1.8472815 3.6829793 7.3377967 -0.2567399 -5.636724 1.8068392 -3.8267953 -1.1970757 4.78828 -0.7827664 2.5472608 4.4598227 -4.2208767 3.0092676 4.5375795 5.556349 0.73024416 0.5010878 -1.4129862 0.6611913 8.263152 4.297814 -3.9816675 -5.20432 -0.4192661 4.4976635 -2.8593845 0.20154463 3.532305 3.2238162 -0.8552362 0.38090593 2.7793972 3.9120646 1.638228 8.01934 0.46824476 1.1235079 -0.28006816 -0.2400068 3.142172 2.8915646 1.9248731 0.95365393 -3.5385852 -2.5945592 3.7471185 3.1933622 2.0339847 -1.5707387 -0.61310726 -0.74140644 0.8715315 1.9893056 -4.647675 -0.33134416 1.2213687 -4.6373253 1.2607263 -1.1717464 -0.85533273 -2.9125292 2.1081955 -2.0078397 -3.1199894 3.5964952 -4.3724303 2.7456305 -7.8199606 -0.28654313 -2.6970394 0.5082991 -1.214058 3.0165198 0.97074467 3.2394683 -0.6635213 -1.3308427 0.78527176 -0.010410603 6.3337803 -0.94022083 -4.7121525 -2.1034656 -0.14732891 -1.7681434 1.6507792 -1.5246606 0.42868462 2.9492776 2.991897 -1.7912303 -2.5951934 4.338477 2.447847 0.7381797 1.1453028 1.1030426 -0.21900289 -2.123995 3.5134213 -3.9764397 -3.0234516 -2.935437 2.3296273 -3.0241213 -0.5178593 -1.7733763 2.9125335 -1.0380386 0.98047537 -0.6410861 3.2986403 0.44745564 -1.75948 -3.1231785 0.66600466 3.6233296 2.5956519 5.4661856 -0.20151663 -1.7767097 5.5055 -2.9531262 -4.2043743 0.02213183 -3.2963755 1.1454456 7.204508 0.50479305 2.7091255 -2.3312144 5.5767303 4.435015 5.663811 0.0867967 4.3934975 -1.4057605 2.552802 -2.6455095 0.8165201 0.75769013 2.7632737 2.4917886	(3E)-dec-3-en-1-yl sulfate is an organosulfate oxoanion that is the conjugate base of (3E)-dec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3E)-dec-3-en-1-yl hydrogen sulfate.
565965	-1.9626994 1.7912146 -1.180633 -2.6985772 0.79942656 -4.225234 -2.7846484 3.2900436 -0.6694634 0.20797835 2.4073727 -5.5369177 0.5240725 3.4326143 -0.1685458 -1.9574139 -0.2969149 0.32515427 -6.052377 3.3541236 -3.9034908 -1.3174337 -3.2057085 -2.5985734 -1.1947874 0.7399415 -0.6717852 1.9961158 -1.9907895 -4.2882614 1.1212515 -1.1416547 2.253998 1.5456877 1.2719157 0.96876335 1.8098564 1.4471799 0.8995573 1.3915983 -2.1026764 0.28784698 -0.36052406 -0.56150484 -4.094781 0.67782784 1.5110998 -0.34608752 -0.08006281 0.60872436 2.3627837 -0.4388408 0.84849465 1.7413517 0.41850314 -0.37305638 -0.19696483 -1.605938 -2.6570723 -2.1882865 -1.0215524 -2.764436 2.7445202 3.4832833 -2.6160543 1.7553678 0.59612745 0.3502254 -0.1482652 1.7463907 -0.2559938 1.277589 -2.5389128 -0.74651617 -2.256455 0.6590214 -2.1807616 1.1637412 1.3040078 3.8911924 -1.0368334 -0.50267243 0.8915022 2.472687 0.40867612 -0.81120265 2.4009168 1.2746711 2.8746095 -1.2214894 -2.391451 -1.0533845 0.58385617 0.22599417 -0.7520003 1.541292 -0.41905826 0.82404315 -2.6931903 -0.21538681 0.5932998 0.6144481 -2.0930629 -1.3513607 -0.22774982 -1.1655896 1.4718963 -0.44589508 -1.5716021 1.7290663 0.2419505 -2.7045133 -2.7937248 -1.6570814 1.8502464 -1.2783524 2.8157082 2.514335 3.3411682 2.9238482 0.78649366 -0.5363686 -3.4670835 1.3824819 1.9808067 -2.5850332 4.7612653 3.963434 1.2479417 -0.09083473 3.459972 1.4248384 -3.8807628 2.344602 5.1358166 1.257451 -0.09893507 -0.8671859 5.7060065 1.7189454 0.5340612 0.74269974 1.5503199 2.2065985 5.539211 -5.5706625 -1.3720597 3.2282152 -3.9466813 0.928323 3.6849554 -1.3310323 -6.3229527 0.24117972 -0.8885188 0.56607676 3.3368936 2.6036048 2.7162375 -2.0904934 -2.1130984 0.53112036 -3.5436027 -2.843615 0.5335028 -5.4239187 7.4755926 2.0459168 -1.1963365 -0.7487689 -0.948433 0.21667737 4.199967 -0.4997962 0.43597394 -2.211306 4.5338726 1.7098585 -2.6454828 -2.9039009 3.1105497 -1.5897357 -2.4552705 -1.4810795 5.4201293 -0.3253317 -2.9974391 1.2979275 0.0069615543 0.8882817 6.701658 1.2730992 0.4105786 -2.624768 -0.9777122 0.09558086 -1.2214144 -0.7200592 0.54014 -1.2070502 0.47497 -2.7055535 0.27540967 0.16798578 -0.54712445 1.8030207 2.6346848 -0.85119826 3.9268162 2.2262297 2.077236 1.6382154 0.84804803 3.3869443 1.2203192 2.0258152 -1.7317678 1.6451955 0.603008 -0.4289608 0.35599425 -3.5121973 -3.7314098 -0.07803026 -5.0377054 0.5086068 -0.8575564 -1.4329686 -1.6512879 -0.18178977 -0.81141126 3.5760088 -1.3877236 -1.6756519 0.93773526 1.0330287 0.9035553 0.29686797 -0.008401379 0.35375136 0.5739244 -2.1674774 -2.305079 -0.053628296 1.4456667 -1.7256461 0.99117136 -0.32961214 -3.2698054 -0.25636426 3.0642638 3.47254 1.3719592 0.5066008 -2.5529246 1.4168066 2.4586387 -3.991588 -0.03470519 -1.4192404 -0.42475414 -2.0983527 -1.6585647 0.48452628 -0.8024259 -0.20839053 0.8642919 1.0754404 1.7945548 0.56789184 -0.3961718 -0.6966766 1.7856919 3.500779 5.3918715 -2.6021154 0.8461411 0.48244068 -3.0747194 -1.2719369 -2.4395456 -1.5149243 -1.7635804 2.5922718 3.5372066 -2.4291515 0.90946025 -0.36526084 0.982007 -0.77198225 4.653735 -0.40517884 3.067345 -3.2461965 -0.8266205 -3.0065758 -0.25568637 1.2312515 1.3177465 1.284719	3-methylhistidine is a methylhistidine in which the methyl group is located at N-3. It has a role as a human metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 3-methylhistidine zwitterion.
44597234	3.146194 4.0522656 -2.4419863 -6.421129 -5.0238614 -9.012384 -3.983374 3.682212 0.07643175 8.367086 7.1056423 -7.6416893 -0.33862108 2.5677028 1.3692086 -5.888855 9.909111 -1.274045 -13.503383 2.5443542 -4.0516353 -13.1978035 -7.775277 -2.9779985 -5.609699 2.9456925 3.8155339 12.486292 -3.785416 -9.777687 -0.67009336 -4.6504536 -0.027364366 9.528652 9.337218 2.5200164 -2.74764 7.8690867 -0.73513573 2.9386 -2.927486 3.0348558 6.66288 -6.2890773 -8.74335 -2.583693 -1.2323724 1.9299557 -4.310583 7.4471874 7.5944614 -3.4425938 6.677233 5.5512724 4.4010315 5.664973 -1.3559968 3.6243038 -2.170825 -3.5446312 9.875716 -6.790881 -0.23146975 11.593287 -7.3404555 -0.23931362 7.228672 5.8049126 3.3765666 -1.4885496 -1.6678792 4.033736 -12.40403 0.70534146 1.2294364 -2.0915537 -4.286943 5.4242625 4.4910088 8.367723 -6.5779552 -3.9935796 -2.9740458 10.706535 4.432636 -6.2080812 1.912563 -0.9282664 9.03909 -1.7583239 2.1608381 2.3025 -0.9113023 2.9541216 -3.079203 3.9618714 2.538684 -0.17491218 -6.666827 -3.2978196 2.6793563 -5.4382424 -8.988379 -3.8952389 4.593086 3.5905294 -2.6770492 -7.266086 -2.5364547 9.28919 -7.203009 1.2622641 -3.2258906 -0.1692295 6.7043962 -3.727213 1.39133 1.352525 5.7736197 10.713663 4.2858577 0.41432163 -3.232752 -1.081567 8.089098 -13.321993 12.343596 7.928342 -3.484334 9.244275 7.403967 0.8669932 -10.305412 7.9925094 12.056588 -0.07381768 1.3975515 3.4074671 14.487875 7.348151 -2.970069 -3.8114004 0.40957344 6.62455 7.161275 -11.790945 -7.545789 6.653618 -8.561071 -1.4990933 -1.9026444 -1.3393428 -10.29151 2.6787145 2.567506 -1.6769631 8.428883 7.462389 10.104979 -5.309577 -12.107767 0.9188663 -4.2971625 -6.9959807 -2.3542354 -3.4505835 13.630728 7.8198757 -13.064178 -2.9922101 0.07362318 8.498237 2.5901723 1.0640727 -2.4183125 -4.800661 8.300768 10.7309475 -6.1192064 -4.4838448 1.2527817 1.1184871 -9.695029 1.0777621 6.613967 2.965559 -9.650594 3.8484218 4.9397864 4.7248445 10.240499 7.5264163 2.1791952 -5.3613086 1.354322 2.0858874 10.468926 2.9735518 4.130895 2.412154 -3.9643853 -1.9870336 2.831386 9.743265 -0.25991637 -1.0465769 7.804972 -0.80944866 5.4117312 5.4360313 -0.46278012 2.2678785 -1.854522 -9.831329 6.108455 0.5961555 -3.9420216 -2.46725 4.3028827 1.1937778 3.5996017 -1.3895036 -7.275288 3.5146947 -9.875203 -1.0906066 -2.5959997 2.4021022 -1.6742446 6.904788 2.2050264 3.3692486 -2.7234635 -4.651517 1.771909 4.051535 7.372638 -1.9333066 -4.504081 -9.056984 0.38494584 2.6404133 -5.960006 0.5282923 -3.8802373 -5.6936584 -0.11417672 1.6504902 -6.3901324 -2.033276 7.7400575 2.4139924 -3.9832366 3.4337435 -0.29633927 5.2935476 7.950522 -3.675506 1.1408095 -3.2729306 -3.9360704 -6.0251384 -3.7229035 1.2021575 -1.8065212 -1.9556264 3.5152931 0.68475956 6.2688265 -4.5926538 -1.5230784 -0.65526736 0.8738338 8.545668 7.870624 0.9204767 -1.3111556 3.8740423 -2.6379578 -3.221931 -11.042867 0.046357352 -1.2763243 2.6623583 4.6196547 -3.8494258 -7.756285 1.5292808 9.321465 2.0088708 10.008569 -3.5451257 12.955605 0.88223314 -3.6695318 -12.022794 6.7632766 -1.2276262 4.272166 7.6609483	Homoplatensimide A is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a monocarboxylic acid and a dicarboxylic acid monoamide.
54581281	-1.2811062 4.7764683 -2.9035406 0.5983403 -5.1448517 -7.5727587 -4.320132 -2.2126982 6.8252645 3.6760974 3.0591483 -4.762883 -4.0378947 10.428031 2.5862086 -2.78373 8.672255 -2.933629 -14.286425 3.5861602 -2.394782 -13.234237 -9.217748 2.076681 -8.113584 1.8389281 -0.6052259 9.086193 0.77330863 -6.17133 3.2174063 -4.035905 0.550902 6.598834 11.038129 -0.0399438 -0.3530703 3.2089643 -4.353292 -1.8783062 -4.043045 4.6025434 6.0202756 -5.166675 -2.4388049 -7.524743 0.716825 -0.7842521 -0.5163883 6.0346274 8.340144 -4.235451 5.9153075 1.3944281 3.8835914 6.5401754 -3.2851982 3.2582703 -1.6929917 -0.2447558 6.3777666 -6.984569 -3.8142633 11.438304 -3.436099 -1.8441243 6.926373 9.183501 1.2098495 -3.338457 -4.492892 1.1458795 -7.970121 0.0063913167 4.6415963 -2.7540073 -3.7187605 11.086328 3.1543732 7.552272 -1.5199913 -0.13490042 1.8431438 5.039072 0.5407225 -4.6212506 4.434928 -2.8879354 9.166008 -3.1897953 1.0649474 -0.36140656 -2.5083022 0.11861565 -5.0017686 3.149758 3.6896381 5.407572 -2.775092 -4.0455894 2.490432 -8.002976 -8.514961 1.0981854 8.477403 5.3678207 0.9886099 -4.633669 -2.7976432 2.4347112 -4.244125 2.696544 0.43734455 -3.4376774 10.213533 -3.7424536 -2.6917343 -2.335027 7.255817 6.5538144 3.021673 1.8360077 -6.3618946 -3.0517876 8.229171 -13.749979 11.704376 3.102782 -4.0745287 8.200995 2.8081284 2.8701952 -7.748426 5.898842 15.243522 3.100421 3.5356584 2.730409 7.622556 9.0362425 -2.336735 -1.968407 -0.96555316 2.8113203 5.61141 -5.17138 -5.3781896 4.3167753 -6.3921146 -4.8257027 0.52428824 -2.2527194 -12.148201 4.686195 2.482143 -2.6603448 7.875804 3.473175 4.5461593 -6.4675198 -5.151318 2.3441954 -3.0990777 -4.1061926 -2.298038 1.2169691 16.098083 5.515208 -10.185444 -6.2950897 1.8953012 6.779069 3.892348 0.945353 -5.6117926 -3.8788362 2.6477864 6.9729085 -1.1759808 3.2913418 -6.741992 2.6994984 -10.553159 -2.8116276 1.0306712 -0.7476833 -4.636199 4.265022 5.6032906 -0.386061 4.117225 2.7709866 1.0390813 0.38957357 4.1123075 -0.43709126 8.588695 -0.7847785 2.5086389 3.409191 0.13731517 -2.3786683 1.5171069 12.380572 2.4858584 0.7049659 5.4135695 -3.9231737 3.9962893 3.1075435 2.1099892 -2.2002637 -3.3075414 -8.531976 -1.5735768 3.4231799 1.0095075 1.4730048 1.3194051 -0.4485386 1.3411826 -11.539381 -2.9987252 3.2757359 -3.9695344 -7.7319164 -1.4216079 0.5083082 2.3228195 3.0586438 4.3346777 3.1266947 4.5942616 -0.07659769 1.2800486 -0.99521804 3.954221 -0.26601276 -4.6331587 -7.591085 -4.628024 -2.2095625 -8.336642 1.6502029 1.5708886 -4.0821705 0.42110628 0.1387384 -5.2358017 -8.049491 5.8990254 2.7787254 -5.584968 3.475276 2.0761607 6.396019 3.5553372 -2.8094513 -1.726459 2.6946998 -6.2182417 -0.54015434 -1.3727963 2.5709202 -2.3457632 -3.5285552 2.5972803 -0.63164157 3.9610364 0.4443208 3.143831 -3.9794412 -1.9593707 6.4955444 9.02957 3.5983934 3.0717251 4.98548 -1.4483594 -0.4819678 -11.07626 -2.1076567 -1.6115422 7.112668 5.2106776 -4.5566344 -11.855123 0.2653315 9.267527 2.9219062 3.7216463 -2.0370011 15.068665 0.45766333 -3.3136346 -13.248708 4.3539934 -4.7962484 1.0460378 6.523998	Inumakilactone is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a diterpene lactone, a gamma-lactone, an epoxide, a delta-lactone and an organic heterohexacyclic compound.
29025	1.1805537 3.0050492 -2.5869668 -0.45145252 -2.2466836 -0.6939955 -3.0417728 0.88239187 0.8224222 3.5858097 3.0964804 -3.9259102 -0.5666175 7.6347704 2.44598 -0.25533628 5.5003777 -0.7567412 -5.603628 1.891822 -1.1248561 -6.4366856 -2.54805 -0.14548287 -3.033917 0.8540611 -0.19232419 6.43743 0.09515345 -3.9282112 0.1319862 -0.18407165 -0.38473418 3.67748 3.8957655 1.3132678 -0.6574355 1.1090847 -2.8334248 -0.889112 -1.5139896 1.7443937 5.6324315 -2.2532082 -1.8339205 -1.6053863 0.94856346 -0.307812 0.677201 2.3882916 3.3365169 -3.5429292 2.8630178 0.8577771 1.3772908 1.9974242 -0.07781683 0.05933866 -0.6310654 -0.58522654 2.397827 -1.8370448 -2.317615 3.8759356 -1.8722112 -1.2638478 1.7271844 3.8124318 0.5189538 -1.8471704 -1.6032048 1.149306 -4.431998 -0.7034774 1.2076007 -1.8619109 -1.6630092 4.6485996 2.44316 2.5184212 -0.84329677 -0.6312364 0.97590446 2.4821146 0.29980642 -1.3866982 1.1227406 -2.611972 4.3430686 -2.266798 0.4856672 0.44460732 0.51600665 0.2078525 -1.2118802 2.0755405 1.8415899 2.2548046 -2.259859 -2.5854719 -0.5786191 -4.8134446 -2.811295 -0.047584627 3.7400517 1.8274829 -1.4769053 -3.8436627 -0.81080174 2.5004337 -4.3096714 1.1897947 -0.35792154 -0.85048705 1.7879641 -1.5552111 0.0478293 -1.3285352 2.373753 2.7098787 1.945584 0.193254 -1.8628545 -1.2776433 3.3561869 -4.9548354 4.489634 0.44461912 -1.2298079 2.726524 2.3826432 0.83921826 -2.5920851 0.2554493 3.5047786 2.5023224 1.3374559 1.2451999 2.4234755 5.0651636 -1.6902215 -0.009117186 -1.8624992 1.1718336 2.5061712 -2.065032 -2.2096255 1.5295949 -2.8558502 -0.92322224 -0.44116998 -1.8572168 -5.3300004 0.7497681 1.2301598 -1.6866958 2.7256348 1.4673566 1.9056368 -2.9096274 -1.3378036 2.0872388 -1.6707906 -1.6176927 -3.0485742 -0.031102732 3.4299846 1.9439615 -3.798233 -2.1100833 1.1441772 2.6641786 0.43039536 0.7131206 -0.4231811 -2.5242512 -0.20795822 2.5808673 0.4672025 1.8078977 -0.55864716 1.7687085 -3.4265723 -1.6808705 0.7475005 -0.5724368 -4.554031 2.1621833 1.5976192 0.6783242 2.2432902 1.9832997 1.1737983 -1.7543243 0.91656566 -0.56626934 1.837673 -1.090183 0.106500104 1.6241949 -0.0044836104 -1.5145497 1.0538388 3.266126 0.0654029 1.9350867 2.2518544 -1.9041575 1.9603069 1.7413338 0.84047365 2.3368154 -1.114163 -2.2982347 0.7325915 0.3503984 -0.24211621 0.64834356 -0.38574618 -0.23251507 1.6187153 -3.3640766 -2.0709186 0.033908043 -0.59447587 -3.719635 0.31059647 -0.079121426 0.70727277 -0.16099033 0.9297836 2.1116643 1.9195924 -2.579579 0.77991164 0.94577694 1.8494399 -0.75666964 -0.24395174 -3.7478137 -2.4672337 0.25120148 -2.2584167 0.9281309 -2.2963052 -1.6039058 0.47570607 1.9698855 -1.4300187 -2.4807434 1.0465933 0.9079863 -1.7922839 -0.36931425 0.09354916 2.7882519 2.3419867 -0.96689564 0.76568973 -0.6838082 -2.034997 0.056089714 -3.0745287 0.71097785 -1.8406327 -1.2127072 1.7233654 -0.40485784 0.47598997 -0.38598844 0.8109946 -0.6889696 -0.7819654 3.5656593 2.1093311 -1.3231878 -0.036882907 2.3572109 0.9860357 -2.2462552 -4.833242 -0.8906126 0.73728734 1.1876348 0.27306822 -1.8398106 -3.676598 1.0736848 2.9867685 1.5349313 0.47064668 0.16024286 5.460004 1.6776981 -1.4164379 -4.365071 2.7078574 -0.5998002 -0.5194936 2.944672	4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone.
257630	6.871233 5.3800416 -1.7733946 -2.438983 -4.321749 -5.1914277 -4.6541085 -0.67307013 1.9700967 8.278024 6.6277785 -5.27234 -1.962488 8.196919 0.23371542 0.58913535 11.571834 -1.3141017 -7.638458 6.0338244 -5.911325 -7.767201 -9.160847 -1.1052932 -8.48969 1.8847116 1.2927839 15.128895 -1.0211107 -5.002768 1.1402 2.2784588 -0.75853306 5.8991265 10.379044 -0.21572196 -1.5403084 4.5927505 -4.3008676 0.896764 -5.7597857 2.6979346 11.607891 -0.29433623 -0.865418 -2.2426882 3.488177 -2.0846121 -3.5114217 4.7634845 5.4408646 -4.1633887 4.2956414 -0.93402696 1.7570696 7.450799 0.55536216 6.157291 -1.6525236 0.41665694 5.490944 -5.8259983 -3.2003403 9.3704195 -4.199186 -2.0183942 2.3234582 4.352515 3.4473996 -2.7079225 -4.862838 3.0848 -3.3467703 -0.9395091 5.2979474 -6.30694 -1.9556491 8.936102 4.1822696 3.802715 -3.927498 -3.3001504 -1.2549601 7.740171 3.0115936 -7.3307247 4.4129386 -3.7748687 11.896177 -5.725195 5.502085 -1.7139697 -4.215127 3.5478313 -3.4749513 4.867766 -1.795824 -0.10341519 -4.0289683 -1.6955773 0.8649763 -9.322462 -9.312479 0.091223955 6.2506986 4.0803533 -8.407452 -7.9117484 -6.2471685 8.837122 -7.850964 2.6261594 6.3274207 0.27494222 7.645115 -6.2812414 -0.5731033 -0.90665585 5.0954223 7.719383 2.1427119 3.4987097 -4.2809625 -3.7763433 7.315777 -9.4269495 9.6640835 3.9987187 -3.861946 8.75016 3.3339465 1.8206954 -9.706587 2.7771204 8.635012 2.905759 7.271219 4.8395815 8.601554 7.441147 -5.7249317 0.1999738 1.1637157 6.0275927 -0.51231045 -4.124879 -6.3099556 6.5725813 -3.941508 0.70307934 -3.8078449 -0.948083 -5.018454 1.3387673 5.201307 -2.177573 6.3326383 3.7100239 5.874572 -3.5309021 -8.138481 1.7879752 -7.835566 -4.0271215 -11.909119 -3.722365 8.999749 1.5289589 -4.78615 -2.7346559 -1.8441796 2.6415992 2.2285442 0.55539465 -3.4379253 -2.6792097 -0.42152965 8.865662 -1.8492186 3.6452887 -2.430873 5.840556 -7.3310156 0.65965545 5.535973 -0.16069263 -0.5617472 -0.49834973 2.4087207 2.792728 7.405016 6.7246995 5.9078155 -6.57176 1.1359048 3.0166647 7.289938 0.5024908 1.9160719 3.452107 3.0763824 0.6693998 6.1969805 7.6376925 5.509069 6.085172 3.0194864 0.54280645 1.3401248 6.8776636 0.26458707 -1.6363312 -4.4775486 -6.121955 3.3462963 2.6022627 0.61036295 -5.684441 -1.0947015 1.7062881 5.449687 -4.6761518 -4.3521843 0.8676544 1.2249976 -6.5043297 -2.7371013 0.7033458 -1.6193659 5.4902735 -1.6951609 -2.3825424 4.2406015 -0.36414325 1.3572773 4.358463 3.3266523 1.100699 -0.4651541 -7.782049 -5.2243013 -2.9499733 -4.8963485 1.9229269 -5.899106 -2.0658474 -0.4846359 6.3423676 -1.9266564 -4.4562335 3.587652 0.9262625 -1.8104484 2.723142 -0.45407152 7.323323 6.0945864 -4.715075 1.3557652 1.2375835 -6.720224 0.5266708 -4.4140615 -0.43294293 -6.330227 -4.880951 1.2485981 -2.7664132 5.5704675 -1.4862328 -2.5752614 -0.5261304 -3.7448003 6.602822 7.9524074 -1.1040723 -2.7298005 -3.863193 -3.5663772 -7.2694364 -9.9518 -4.020474 0.53504443 0.28316426 -0.17637137 -8.415145 -11.8151245 -1.627714 10.85521 4.3042464 2.5196111 -2.8001323 11.869034 0.83863926 -3.2629843 -10.769978 2.373531 -3.6634493 2.0234864 6.0828195	5beta-dihydrodeoxycorticosterone is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-5beta-steroid and a primary alpha-hydroxy ketone. It derives from an 11-deoxycorticosterone. It derives from a hydride of a pregnane.
70679247	5.0826406 9.8544855 2.8008935 -12.719623 5.4530754 -12.518925 -3.6972408 9.249086 -8.869995 6.137225 13.240193 -15.953158 1.8181479 1.5301801 -1.0457963 -7.883214 -4.3820434 6.0350056 -21.535751 2.2920876 -12.487828 -11.246142 -3.4562905 -19.386883 -10.312756 12.9812155 2.069275 17.57444 -10.3479395 -11.950333 1.9009039 -9.357122 -3.961922 10.696153 15.413047 12.635639 -6.852571 23.14753 -5.9644504 11.637249 -4.3769956 -13.8140135 -4.141092 -4.962588 -19.802652 1.3185476 0.53515446 3.1805434 -0.9129952 8.642753 15.063395 4.1626673 11.771932 6.845326 11.833337 -12.496008 3.8862152 -0.30512685 -1.8846314 -9.354612 -2.0492482 -19.639654 7.6453223 20.720995 6.8357515 3.26989 3.1905994 -2.7474408 5.3261657 -6.3681016 -0.23051584 1.7690928 -11.4618845 9.179634 -3.3874307 3.845825 -8.708858 9.046984 3.673468 7.2846823 -12.159168 -1.7169956 0.18667184 11.442216 2.8640256 -3.7150984 8.711534 6.3719397 23.186934 -7.497713 0.06726215 7.4315224 9.858615 -3.900727 -2.128193 3.434778 4.341567 1.0635729 6.8307977 13.528213 10.789838 8.569639 -7.353857 -2.7078676 -14.224182 5.086648 -0.8466005 1.1475534 7.3922963 18.095606 -13.249675 2.6289928 -17.516722 -2.593482 6.7074113 2.4759126 -4.657723 7.6757216 10.33852 16.612299 21.522419 5.976287 -13.874869 2.2050374 7.529747 -31.542606 18.247587 24.050272 -0.37221614 12.490342 21.067411 -10.719663 -10.09414 7.7691517 12.629058 -3.891992 7.2847958 3.168492 25.99734 -0.59144175 -10.958111 1.6428559 1.890779 9.983225 21.785847 -27.14166 -5.1055717 19.891682 -16.071455 0.5640035 6.0052843 -1.2806647 -17.67073 6.1158824 -7.7203975 5.90455 7.646393 19.308392 25.285889 -2.3922338 -14.98609 7.8643384 -10.956916 -14.3270645 14.630191 -0.13421871 11.304701 15.2276745 -8.255031 11.381759 7.636537 21.632708 -0.8926456 1.5623491 -5.057085 -3.4158776 28.933777 11.954599 -19.930172 -25.402313 2.7531748 3.8301117 -10.2911 -1.6686577 13.394118 8.008141 -5.9129405 2.2148428 8.779726 15.775297 8.948071 24.343307 -3.953353 -5.3935924 0.17952064 1.9404193 2.1621578 10.816279 6.6115794 2.062137 -10.673103 -2.1502395 6.01436 5.6390915 6.701827 -8.799389 1.5700016 -0.8319541 5.293582 2.728022 -4.7727246 -3.3726919 4.5934987 -12.943456 -3.6696107 2.126199 -9.365465 1.3484898 16.55175 -5.9194136 -5.977228 9.215611 -7.7540293 5.6519704 -28.810364 -0.20009093 -10.703207 0.56951034 -9.034154 13.793937 3.0767212 6.4846597 -9.25178 -8.805899 6.1651692 -2.2171447 17.672358 -1.2800297 -9.727864 -0.7996791 -1.9082636 -2.2920148 7.3103065 -7.3413634 10.199231 6.147109 0.08589575 -3.8322804 -6.116098 11.969013 8.716603 3.541224 1.5357565 6.12602 1.1546569 -4.7931223 9.891153 -11.027195 -10.123404 -5.6173387 6.1972394 -8.998424 -2.7319863 -8.520628 13.387755 1.5344768 4.6953855 -8.171125 13.583855 -6.9883313 -7.383911 -5.6357737 2.518679 2.1279066 8.000481 18.30856 -4.0424376 -6.7804723 10.798712 -7.022289 -6.5786023 -1.8930442 -7.660493 0.8703587 17.056223 5.590969 2.3804402 -1.2596778 10.541117 7.566543 15.862638 5.9799113 11.672761 -6.9489 6.078507 -14.075405 1.0374368 4.6321855 7.7155643 8.64102	N-(2-hydroxyhexadecanoyl)-15-methylhexadecasphing-4-enine-1-phosphocholine is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
53480936	4.4019303 12.91139 3.3938892 -6.9069858 1.0168107 -9.922073 -6.633617 4.262454 -7.860254 8.3009615 14.594154 -8.026242 3.3942373 1.2242799 0.56775033 -3.4864788 5.888277 7.438824 -17.283398 4.557729 -3.813257 -3.5130365 -1.5462432 -11.998532 -7.2597823 5.915332 0.5850013 14.498479 -6.8500853 -8.362824 0.73878926 -6.1947465 -4.6149898 6.41813 17.159443 8.325909 -1.7153536 14.334487 -0.9056335 4.888658 -0.067881405 -9.905032 -4.0376215 -5.2928095 -13.367157 2.891221 0.35002178 3.97762 -3.0063403 6.956857 11.407842 5.469285 9.022755 6.8558164 5.5810084 -8.80584 -0.35457045 0.1575848 -2.4537044 -8.109411 -0.61873865 -11.843893 3.4522476 16.890198 2.586145 2.0898774 3.3750648 -1.4459041 7.565573 -7.178393 3.6478827 1.0537143 -8.624909 4.567946 -2.5454483 4.312799 -6.522448 12.132524 5.281915 4.7627273 -6.872591 -0.40952364 1.5380588 11.40124 2.2007623 -0.81847835 3.0899017 3.1951325 16.778221 -10.438128 1.52839 3.606037 9.106234 -2.9484465 -4.3272347 -1.0524167 3.2203028 -0.892257 5.7538185 5.9487658 8.1124115 4.9065413 -7.769944 -2.3779888 -10.254701 4.502991 1.540468 0.05131057 6.027947 12.087915 -7.840818 0.5104831 -13.698869 -4.500854 2.5152335 2.046573 -9.461155 6.968718 8.782611 10.590235 17.373112 2.05702 -3.6480212 0.91988355 10.298424 -23.791313 15.05748 18.13419 -4.358753 14.909705 13.675393 -7.8180957 -7.495371 7.7896657 14.115501 -4.405619 5.207478 1.8989819 18.211363 7.2102222 -5.1479006 -0.2193613 2.3145082 6.496325 15.024968 -20.29969 -5.1905885 17.994738 -13.703888 1.158886 3.312388 0.34390676 -13.366422 2.3958478 -4.7750196 5.14877 6.1032605 14.577797 20.591265 -5.3319798 -14.900652 4.593521 -7.1403227 -7.066467 11.695297 -0.8273332 9.347902 11.668941 -7.281995 8.006783 4.679935 10.829445 0.99571013 1.8008169 -1.9947966 0.08313388 19.226177 5.9633994 -9.483362 -9.416966 -0.30087346 2.3617983 -6.2626634 -0.31466377 10.564671 4.3240776 -1.3029515 -1.8184097 6.3567386 7.3661222 4.504655 16.508852 1.411574 -2.5345914 1.2581573 6.5650167 7.1627345 5.6851454 4.60377 2.733852 -5.215627 -0.13715667 6.049193 3.7339559 6.419312 -4.6949167 -0.1123405 -3.927985 2.6929302 1.4052073 -5.2407556 1.4275398 6.160706 -10.933021 1.3580303 -1.2890137 -0.93512666 -5.1148453 11.765977 -4.4798565 -5.901733 9.56099 -7.2926126 7.0605273 -21.579868 2.8932397 -11.0618 -0.8066399 -5.497095 5.9699926 6.1106687 4.821683 -4.048115 -6.8147087 2.9335427 1.162106 16.238024 -2.919827 -10.334872 -5.8597584 -1.3814616 -0.7823138 3.4879222 -3.8238368 4.1986985 3.9185588 -2.3193212 -1.0599409 -3.5164747 13.983586 10.634347 1.5483882 -0.42460355 1.0271664 5.453113 -5.1606917 9.988828 -9.844285 -9.341218 -4.9705596 5.0503263 -6.8730936 -2.5184236 -5.563644 8.340477 0.08610295 7.391035 -4.1475697 10.2037115 -5.0938153 -6.2043905 -0.4838796 1.9945285 -0.8499484 3.6648278 19.02436 -2.731938 -5.547084 8.971068 -3.708102 -4.89576 2.6377904 -6.506448 0.1786339 11.328238 5.25858 2.9289865 -7.0171804 8.601169 6.214742 7.691269 0.1719872 8.642026 -3.4961705 7.1288614 -5.7462006 0.8276769 2.0906873 2.0461593 5.301181	2-arachidonyl-sn-glycero-3-phosphoethanolamine is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
70697849	3.0601478 7.1826825 -4.1825027 -1.2753923 -6.4245358 -3.8809488 -6.4469385 0.7702567 2.4961073 7.547565 4.177176 -3.1986203 2.447092 12.706126 1.8773215 -1.9612662 9.944153 -3.6283495 -12.30064 6.69984 -2.2400942 -8.9374695 -8.066663 -2.5059335 -7.4258966 -1.0908247 2.203848 12.879547 -0.071853966 -3.6983695 1.7645398 -3.096537 0.0056198314 6.829047 8.48911 -0.07826078 0.3763874 4.797685 -0.9543839 -2.4946535 -1.4418157 5.0872803 6.2323165 -3.1782494 -0.26150125 -9.876337 1.6379008 -4.049814 0.72162247 5.4196315 8.833856 -5.5283885 4.9844146 3.260213 5.0937314 4.5022116 -3.0392888 1.1242697 -1.1879373 0.40274262 3.0853877 -3.5701585 -4.856944 10.489807 -2.5293448 1.0796909 3.19452 4.4107122 3.683675 -0.5206655 1.1095002 2.6684494 -5.6539607 -0.96148515 2.6673057 -1.4647638 -9.436075 9.465273 5.986899 7.607429 -5.3976073 -1.3356471 3.3992054 5.6150985 1.5153912 -4.454701 1.3711985 -4.729316 10.155913 -4.389879 -1.5524075 2.3330877 -0.052788004 4.1343603 -4.0393763 0.6329842 5.0658374 0.06617063 -1.2779335 -2.988177 4.1735625 -7.621898 -8.472089 -0.5825273 3.873485 3.3256853 -0.9343487 -5.981687 -0.28332585 2.8340604 -1.7744863 0.47971925 -1.8538369 -1.3642871 4.7104278 -3.2072823 -1.1263262 -1.1130743 6.763611 3.9032702 1.4018116 0.68788517 -2.2459297 -4.3191304 4.9148026 -10.69524 9.05118 0.061551005 -2.957304 6.363367 3.537519 1.4756743 -10.851871 5.2137527 11.497405 2.0653424 2.187205 3.378318 7.548352 9.788899 -2.2939782 -2.931736 -3.939974 4.23679 7.702505 -8.139727 -2.844027 4.540216 -7.8738375 0.041905373 -0.6702101 -1.0375696 -11.728972 5.0977416 4.7734957 -1.4835345 5.8311644 6.4565473 3.5898573 -6.205208 -8.009001 3.0680094 -2.982507 -4.5531745 -1.7508965 -0.97643834 10.88754 7.1402946 -7.9080157 -2.2151527 -0.5442282 4.6388025 2.9639785 0.6600692 -1.7554092 -2.572682 4.910755 7.531032 2.0045292 3.3442903 0.8092332 2.8975937 -6.0255995 -2.4882596 2.421192 -2.5664892 -9.49437 1.6486161 5.0579457 0.7796986 3.9900308 3.9636726 1.3610158 -0.46331957 -0.8348326 0.1431393 6.2282653 -2.326917 4.0470223 4.556578 -0.45909476 -5.6891665 3.0890768 8.457252 0.3513174 -0.44866085 2.79837 -4.3909 5.300281 4.617643 1.7166876 1.732808 -0.7967647 -5.8337326 0.13240488 3.2326329 -0.80126035 -0.7031793 4.054958 -0.61338997 2.1740513 -3.1242566 -3.2391133 5.4141207 -7.8292456 -3.4807396 -1.173722 -0.11917016 0.32570443 1.8301412 5.2107096 4.643367 6.358354 -4.184362 2.0663917 1.604384 2.3611727 -0.8388117 -3.9027836 -6.2523375 -1.0891463 -3.444716 -4.4419427 -2.1277974 -0.9287218 -3.695016 0.9975711 -1.5477356 -4.3956294 -6.085059 1.9685557 6.128082 -1.0162946 1.4734997 2.4571567 4.070903 4.1466656 -5.697603 0.11036217 0.15907308 -4.558263 -1.3782787 -3.6399477 -4.471389 -7.21904 -1.1384059 1.8219577 -0.503297 1.5643169 1.4500059 -2.1033723 -2.3230288 0.027056612 6.6182227 4.237292 -6.279434 2.1461856 5.1089673 1.8476839 -2.2736094 -13.680038 -2.589724 -5.632597 5.9893947 2.7212555 -6.83048 -6.3902726 -0.8534106 5.3031406 2.008696 1.9176567 -1.4113793 12.150296 0.4539587 -1.2724717 -11.377308 5.0591726 -2.667814 -0.87258047 7.7495475	2beta-methoxy-2-deethoxyphantomolin is a germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, a gamma-lactone, an enoate ester and a cyclic ether.
5282115	-0.91923213 1.9780457 -2.20403 -2.6452029 -0.08786857 -3.0279553 -3.7827644 2.5430877 -0.098096624 1.3600465 4.7287865 -6.057357 1.7224803 9.377296 4.3826246 -1.183184 3.852003 -0.49758172 -8.337418 2.9587126 -2.2071047 -3.7336311 1.1687775 -3.4683337 0.79092526 0.14297241 -0.6022898 5.331294 -2.4565485 -2.3170583 0.025945637 0.06769094 2.6558356 4.2342978 0.66403615 3.139323 0.71837425 1.3208019 0.70070237 -1.7448751 -0.3655975 1.1927221 -0.3857514 -4.818809 0.58205885 -0.50506043 6.310022 -2.9121742 2.2160308 4.74693 3.425336 -1.312506 1.6641079 3.0689118 -0.48101518 1.1096777 -3.9569228 -3.132441 -2.4981906 -0.6314398 -1.5815088 -1.9395015 -0.20067933 0.83883584 -1.6391547 -1.9149649 -0.33610666 2.346559 -1.7182832 2.4211166 2.6625257 0.04639097 -2.2103777 -1.2703238 -2.579759 -1.9452776 -3.9036372 5.4498553 6.1937475 4.968065 1.4162936 -2.0553937 0.7578083 0.2531908 -0.59232736 0.18211833 -0.065980054 -1.3969817 5.569252 -3.388526 -2.6390488 -3.7964122 -0.121166065 -0.10452965 1.3323961 2.0032475 1.3339359 1.7460183 -3.4539704 1.3503058 -0.98325914 -6.0646043 -4.349117 -0.25747305 2.524324 -0.037589937 -0.110368 -2.8193398 1.5835636 -1.2060742 -3.2000587 -0.47406325 -2.1017706 -1.9723148 4.9643035 -3.2009444 2.0204206 -0.7651657 1.1884294 5.371725 3.1100726 -0.27317286 -3.2729304 -2.0677438 5.2272487 -4.163669 4.430027 3.110492 -2.0017316 2.0025845 2.1412952 1.0809505 -6.132298 -1.7126548 6.773759 3.2440317 -0.7846341 -1.9477504 3.7883108 6.242296 -3.3684318 -2.1122906 -3.3683426 3.06638 5.869036 -4.855687 -1.6400383 0.6143005 -5.1771455 0.99343246 4.8429675 -2.0767233 -10.77141 1.5289774 -2.101703 0.9177937 3.526806 1.2941512 -0.7185936 -6.1464133 -0.9838807 -0.30546293 -2.556916 -2.1861866 4.7916765 -2.5536265 5.5248437 2.898719 -0.13962701 -2.388632 -0.51404774 -0.48342052 4.3018537 -1.2372624 1.3650953 -1.4439403 2.4088354 1.4717841 -1.4473875 1.9750708 3.7014973 -0.73633605 -4.163626 -1.9340141 2.8419528 -1.785594 -4.080577 2.7725735 -0.9628314 1.6084312 4.6140995 -0.4022267 -0.72450686 -0.35992917 -3.8916717 -1.6521933 -0.019826144 -2.9869282 -1.1154685 -2.079671 2.3723736 -5.21869 1.4615555 1.5603694 -2.3729668 1.0915424 -0.6152768 -2.0880897 4.695135 2.0981367 -0.7005986 5.294074 0.6438368 2.063463 2.724112 1.0128043 0.016154021 3.902718 -1.4354594 -2.0995014 0.62602305 -6.8470583 -4.2508807 -1.6450918 -4.650946 -1.2203676 5.237997 -3.111484 1.2905303 -4.4683175 2.2007442 6.920941 1.5152234 -3.195447 -1.8406929 0.5157654 -1.3972095 1.1595881 2.7379062 -1.2703847 0.82796085 -3.491693 -2.5917466 -0.036926277 0.4965029 -0.84353614 2.541042 0.64203703 -1.4043308 0.8765658 0.44839007 4.0295343 2.8746045 0.22531652 -2.755266 -0.4984141 1.6240493 -2.9338796 1.2884365 -4.732263 0.20965956 -2.8087633 -4.6271944 3.727842 -5.468683 1.3417783 -0.9795021 0.14468227 -0.35973936 3.9397225 1.6121514 -1.0866225 0.6297817 6.2947197 5.467685 -3.6547801 3.7205384 3.5383167 1.880884 -1.0073549 -4.25503 -4.0888553 -2.3933 4.2372503 3.6601925 -3.6215262 2.3087635 0.17358343 3.6052659 0.16174951 0.06713699 0.41360253 4.0158734 -1.9686797 0.42037576 -3.7576423 1.2369599 0.029572278 0.11054245 1.2017492	1,3-dimethylisoquinoline-6,8-diol is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups.
25202221	-1.577963 8.38452 5.210843 -0.85597646 1.0622036 -22.733295 0.98736525 -0.45543385 11.574945 6.0196877 1.2999713 -6.629743 -12.704519 8.320432 6.3002167 -1.7214322 4.755368 -7.8159146 -25.463776 13.156069 -9.542566 -15.479018 -13.292655 -5.143318 -9.635803 5.363801 1.9898303 6.551866 2.6860986 -4.971996 2.942007 -2.777462 2.5148296 10.774145 21.962238 -2.1943343 -6.4147964 11.16496 1.6827798 -1.690914 -13.806095 -0.2063781 -2.6273732 2.223507 -2.6177294 0.9858862 0.08760716 7.632698 -1.4481169 24.57241 9.808791 -5.5968485 12.911107 0.4022708 16.690924 -0.51788086 -6.2615976 9.783703 -6.451515 -1.3106551 4.898843 -8.087034 -0.5657793 7.462243 -7.240436 -2.047661 2.8465889 5.4600115 -1.3452944 -8.845123 -0.35846055 5.5444293 -10.0227995 3.822372 0.38532627 -7.6445494 -19.509682 12.923837 -1.0463684 3.7240367 -10.133907 -8.614669 -4.562094 4.3833466 5.0219064 -4.0725827 12.33575 1.9906719 8.159924 -2.5262003 1.1325395 0.3527879 -1.7093551 1.7974665 -4.501463 -5.463044 7.2424064 3.8848171 0.47420955 -6.863344 10.789722 -1.0539951 -15.838181 -0.48185223 14.127216 3.9851606 -0.32056314 0.76862043 1.6096697 3.7824452 -8.76159 5.9725018 6.579647 -0.31933546 19.937717 -12.274888 -3.7906978 4.030504 14.102263 7.8676233 12.903311 3.6749532 -15.687904 -3.6047494 7.103437 -22.176813 18.583107 8.046354 -14.910802 6.675735 0.582793 5.33847 -12.811619 16.631687 23.619726 5.475825 9.191108 -5.0401807 15.197485 14.877482 -9.02886 -0.392797 5.9126973 5.389698 23.566982 -4.1653233 -6.8233094 18.22815 -14.469177 3.412417 11.252558 7.1520624 -11.799467 1.0907017 0.028652653 7.2148194 22.302704 10.290541 19.404522 -4.21857 -19.65007 1.5098052 -8.57249 0.67598957 6.1072726 -4.6778507 30.158215 7.6595283 -13.536802 0.5095436 8.035825 12.411778 8.109054 -4.414506 -2.5355601 0.83205783 12.069611 12.802102 -0.8019638 -2.227405 -12.275351 4.1400256 -9.828341 -1.0015783 0.67604506 -7.158601 4.267158 -10.938492 6.1215525 0.13936794 6.254823 8.178367 0.9435043 8.452513 -2.835849 9.608741 0.9324589 0.26839846 3.3416085 4.966026 1.2669255 -0.879407 7.3139095 14.061557 7.177292 -0.65240276 -2.8570547 1.2685814 -0.60303193 10.420696 2.451041 -2.722025 -9.339328 -4.8344073 -6.970951 8.502371 -1.0112234 1.0696241 4.471312 -8.991548 -2.700254 -2.847373 2.2006643 10.65507 -3.6243663 -13.316103 -13.386211 1.1457549 3.3279543 6.3184204 -0.07977264 2.2479575 3.7850454 5.189254 -1.4448217 0.20619833 12.6998205 -0.57614475 -12.820301 -4.506114 -3.5296779 -3.523767 -1.8843998 -2.282837 8.406389 1.6996175 -1.8761016 -6.657682 -4.5080037 -2.6983776 4.1319904 2.5790215 -7.064279 8.702317 10.260074 10.574903 -0.72603714 -21.321312 -4.790715 6.687806 -8.236119 -4.9647794 3.1605678 -2.905376 2.6075554 -4.636559 8.594975 5.712825 12.020522 0.403783 0.13908967 0.867664 -0.16177362 -1.0217106 17.656998 13.503707 0.4617793 -9.096293 6.437198 5.908967 2.6527138 -5.0303006 0.64912 0.26465166 11.568317 -12.432446 -8.647595 -4.8866415 13.968383 4.9995637 2.9049628 -8.060844 19.061646 -2.4897175 3.2607768 -17.629135 -2.5695453 -6.225783 9.642846 3.571021	Kanamycin X(3+) is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a kanamycin X.
643460	2.0870528 2.2474043 -0.044011027 -1.8449602 -1.9470648 -3.4587364 -2.882616 0.36279726 -3.1084914 2.2900836 5.1285424 -2.0450506 3.083827 1.2661533 0.92592406 -1.7891113 2.6596563 0.7938877 -5.018556 2.2995186 -0.21817344 -2.1915205 -0.198957 -3.2680047 -2.7911868 -0.55493927 3.022578 4.461696 -1.8757074 -2.3453417 -0.9933734 -0.56314474 -0.87910527 1.9443786 4.8609586 2.5976005 1.1043001 0.4564316 1.7402593 0.92820174 0.8987458 0.10029212 -0.47912455 -0.14618006 -0.94704926 1.3520787 -0.46720356 -0.8306786 -0.61367816 -0.9276763 2.5362256 1.433089 -0.23739569 1.3090764 -0.88465303 -0.11834851 -2.0807235 0.9705992 1.2012434 -1.5316186 0.69630367 -0.531801 -0.8008746 2.376939 -0.68098754 0.87898624 1.7554783 1.2323762 2.5035787 -2.8710523 3.3466873 0.68654805 -2.6166341 -0.7396209 -0.9021994 -0.8301754 -4.1904554 2.7853582 1.6598432 2.8280156 -1.3423389 -0.17554604 -0.28494266 3.9788113 0.68978477 -1.5678669 -3.8419046 -1.3005717 2.979574 -0.8452931 0.6486247 0.3859328 2.308042 1.0765996 -1.4353738 0.19876325 -0.46569654 -0.9878502 -1.7297981 0.28157568 1.9296808 -1.6204648 -2.0620444 -1.0467987 -0.5048952 2.0378504 -1.1129827 -0.24377759 0.6880722 0.5178536 -0.168207 -0.7832976 -3.6729681 -2.96097 0.12827457 -0.7171901 -2.7395787 3.481276 1.2759708 2.9059546 2.458524 -1.4083974 3.1514988 -0.2576898 1.8484473 -4.338896 3.3214881 2.2291214 -1.7039894 1.4949547 1.0299258 -1.3634577 -2.7929153 1.6665177 2.342066 -1.4444773 0.5140497 -0.3899393 3.9578555 2.4171793 0.7783135 0.5105307 0.50066715 1.2503899 2.760784 -5.437603 -2.1229732 2.3884106 -0.7140887 -1.3919264 -1.9181597 -0.75583035 -2.260773 1.6019168 2.141769 -1.4667649 -0.9634055 2.0885868 3.5878747 -1.4169781 -3.4288545 2.895424 1.5341814 -1.0112005 2.4069498 -0.46249568 2.1009657 4.3626633 -1.1331059 0.077740304 -0.8683348 4.209906 -0.022359535 1.8817269 -1.7063222 1.4106317 3.628345 1.2321349 -0.36210123 -0.38708755 1.6912117 -0.7865887 -4.1370463 -1.431252 1.1495515 0.46920982 -3.4533417 -0.54151 -0.55026186 0.8091624 1.9830506 3.2191074 2.0808735 -1.2608683 1.9508196 2.545366 4.5597043 -0.96258473 2.2106636 1.3258381 0.9337293 1.1964436 -0.15202032 0.40503845 -0.6710607 -1.2544628 1.5783942 -2.7144725 2.0853174 -1.257265 -0.15655003 1.3279599 2.5828161 -1.6755602 2.883254 -1.3244623 0.73686075 -2.9288042 1.1662757 -0.294455 -0.1810299 3.4366167 -2.1632264 1.3665563 -2.4418526 2.0644703 -2.0816596 0.46106207 -0.14436957 1.6787565 1.1110387 1.7285216 0.89976126 -0.70616525 0.44266015 -1.8106401 -0.8211417 -2.2608235 -2.627375 -3.4374611 -2.112154 -0.34223926 -0.36783993 -1.1825507 -0.6915349 1.456028 -1.4008962 0.45655984 -1.7490245 1.4164248 1.780233 1.4138262 -0.37423453 0.16356242 0.16217418 -1.679488 2.8158612 -0.2673393 -1.5051322 -1.8620925 0.8601535 -2.1525106 -1.8183664 -1.7250569 -1.4138329 1.6047561 4.471013 -0.019047491 1.5498728 -0.40366128 -0.98555124 -1.4001763 1.0222785 1.4136525 -1.582191 2.1791172 0.012205407 1.985066 0.18100172 -1.1895099 -4.0174994 3.7720742 -1.175432 1.2457469 0.25781047 1.6015857 0.40025818 0.21163641 1.4693282 2.5928814 1.938469 0.45508528 -0.5016923 -0.1204467 -0.35798618 0.096229725 -0.42523852 0.9281961 1.5834401 1.4936156	Sorbic acid is a hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a hexadienoic acid, a polyunsaturated fatty acid, a medium-chain fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a sorbate.
70680363	2.8934948 7.9051065 2.786784 -14.052194 0.9613229 -10.974173 -4.3841243 8.326672 -9.648763 5.212078 9.797077 -15.219087 0.7927232 -3.645114 -2.633061 -5.733924 -3.183033 6.318409 -16.789963 0.64031947 -11.432289 -7.4259005 -1.4077344 -20.753223 -5.8663807 11.594643 3.4743252 14.171433 -9.252083 -8.49121 3.5311108 -8.758406 -3.254639 10.054224 13.082635 10.851484 -8.021265 19.467583 -6.023843 12.044276 -2.6956294 -14.865924 -1.8875651 -3.2685373 -16.693499 -0.7022401 -3.7288983 6.3058333 -1.6466691 12.712672 11.594623 6.7661405 9.1637 8.529734 8.051514 -10.69348 4.38352 0.5321661 0.8347271 -6.7571464 -3.6493478 -18.516243 5.4338765 20.082056 7.4896107 1.7767478 2.080137 -1.0406337 3.0358999 -4.413926 -0.2974071 -0.046082288 -8.915064 7.8683257 -4.9710913 1.3763075 -3.7358935 9.05095 3.0111427 4.4244514 -12.864556 -1.8104897 0.96500295 12.1727085 4.694864 -3.2779918 5.9742002 5.0031295 21.449518 -8.389261 3.2564597 7.4175816 7.289099 -2.4771886 1.5171189 1.2651353 -0.00845062 1.8121012 4.751766 12.661103 9.3479395 7.2305713 -8.4523115 -3.0602107 -10.693052 6.231872 -1.2887393 6.240833 5.1912165 13.860551 -9.708886 4.7736483 -13.875482 -3.006167 2.7545183 -3.2549636 -4.4670277 8.475134 9.913592 16.948168 18.237932 7.6911626 -10.929209 0.8983226 6.64581 -23.618174 12.882427 19.861752 -0.56715 8.512293 20.12226 -9.365297 -7.99436 7.061183 11.459597 -6.2238684 5.122055 3.4545572 23.12455 -2.1219852 -11.3001375 0.93517804 2.402943 9.752153 18.160347 -25.89031 -7.887044 16.206577 -13.9342575 0.9217671 3.9154615 -1.7723565 -12.567737 7.019913 -6.875536 3.600389 8.2836075 16.46356 22.394741 -1.653153 -14.83941 4.232726 -7.9594316 -13.281148 11.6172085 2.3880782 11.34241 12.616951 -6.78452 10.4506035 3.4018085 17.135065 -2.434359 0.5341041 -5.4523716 -2.6398277 23.10741 12.007739 -22.028564 -24.469788 2.315884 2.013609 -9.0007715 3.7960865 12.261177 7.7419996 -3.1653702 0.86940134 10.108139 16.32644 5.426281 20.621084 -4.719237 -3.5512896 0.35444856 2.8405516 2.6598208 10.655997 8.416468 1.9102256 -7.8997025 -0.8911281 5.736522 5.8457003 3.9371648 -12.000798 1.4955103 -0.15051976 2.8417969 0.7414895 -3.6372533 -2.1233616 6.632689 -13.560617 -1.0507553 0.41141915 -10.67939 -2.1623013 13.224547 -6.5684185 -5.4257293 9.206653 -6.795861 7.5953016 -28.39981 3.4345307 -9.288136 1.9262209 -11.700322 14.683148 0.6292133 3.5693963 -9.1297655 -6.926931 3.9847486 -2.068639 15.843483 0.44187543 -8.29965 -0.0042879134 -2.5611975 -4.2246623 6.395818 -4.9601135 8.444362 6.908371 0.82793415 -5.004014 -7.912443 12.404695 10.578911 0.1935423 -1.375673 6.4333625 1.8683742 -6.7732897 10.496542 -10.276687 -10.031386 -3.8955233 3.443341 -8.96214 -2.0604377 -5.8841686 8.583894 1.6071215 4.220725 -7.5816994 13.257683 -6.4546294 -6.5615544 -7.401244 -1.403902 3.2533002 4.6207294 17.410896 -5.014733 -4.295485 10.911535 -6.5883536 -9.858195 0.6648943 -4.7956233 -0.08676773 16.587597 6.5127144 -0.07009868 0.05343619 11.634014 9.562209 13.429432 4.0625634 11.207262 -4.3421936 3.0611057 -13.304473 6.2646255 -0.26033992 6.8538175 7.142918	N-(2-hydroxynonadecanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
23724733	-1.7825246 9.781792 0.35077304 -6.1035547 2.7408173 -22.73953 -9.304021 4.1758065 -0.9364142 4.082403 13.034697 -14.304295 1.037596 17.421453 12.837362 -1.7406625 8.091961 -1.3602828 -26.614553 11.924424 -7.6316996 -13.399088 -1.1004245 -14.470467 -1.6272593 0.59831667 1.4134408 15.231125 -4.0626006 -6.094107 -0.5782355 -2.349195 6.8362303 6.9949217 7.5423074 5.0190372 1.4954098 6.6527233 2.5819936 -1.7819779 -7.826174 4.6260586 0.03068882 -9.2316675 1.4386127 -2.7602835 10.821152 -3.3291705 0.52802926 16.556032 13.109914 1.1860633 5.596447 5.3872666 2.8743544 1.9570478 -11.231852 -1.844199 -4.653732 -0.5848677 -4.2453327 -4.8681455 -3.4572608 4.104413 -3.0111022 0.51986146 1.7342013 2.1397097 -2.230834 0.45514572 6.451452 2.3790867 -5.181458 4.7114406 -4.71465 -7.740656 -18.02499 19.758987 11.583716 11.878028 -0.3707292 -9.530183 -1.833765 0.39280644 2.0157866 -3.1756241 1.737783 -3.227427 16.744473 -7.708253 -1.0198948 -12.9075365 -0.28777254 1.4861765 2.424419 -1.998541 6.2377095 0.6809455 -11.027487 -0.036969643 4.340798 -9.493003 -16.032658 -4.4555 10.885649 4.222683 -0.621788 -6.6558967 5.711001 -0.884205 -8.584752 -2.1874726 -4.5328703 -3.9808772 18.269007 -10.368634 1.9153001 2.815506 7.7532096 13.312424 9.645946 -0.91361517 -11.34316 -5.948228 14.906182 -18.881248 11.325452 14.731294 -9.757813 4.69718 3.3991592 2.4531574 -16.212145 4.0907145 22.197233 10.608548 -1.0470445 -10.395272 10.7631235 14.857758 -5.767184 -0.7012811 -0.32021463 7.656413 25.4455 -15.508157 -5.159559 6.9432526 -13.283934 2.6750522 17.575888 -4.3434596 -22.919525 5.152931 -5.0595565 7.5089893 13.189214 4.511971 7.6073523 -14.658606 -10.2875185 1.2263163 -3.7289681 -5.2059627 15.393265 -4.279397 26.67314 9.78488 -6.247985 -7.3014665 2.7700062 8.520722 13.2804785 -2.8909888 2.854727 -0.9125713 12.526336 3.412751 -9.132309 3.782687 4.332763 -2.782333 -18.341259 -5.117636 6.7359514 -3.0140002 -8.284481 -1.0352068 -2.6375146 1.4220781 12.259877 0.36720222 2.652698 2.6067843 -8.81451 2.1406455 9.3973465 -2.1805825 -1.0166429 -2.0432167 3.284125 -14.382471 5.762277 7.2965674 1.9834068 -2.1526527 -2.832994 -3.0496907 9.533164 5.9610443 -1.371236 9.0556755 -0.5789858 -1.8254039 4.8093805 5.210709 -3.0893626 3.9702682 1.7797683 -8.582458 2.4922543 -11.429342 -11.362194 0.1618883 -10.458325 -3.178213 5.1881666 -2.4183803 3.4874024 -4.38653 6.641935 15.982884 5.5681486 -3.0663013 -8.035199 -1.2811487 0.34448385 1.4678082 -6.052788 -6.7068563 -0.8372168 -8.76635 -5.6415997 -0.050278038 5.7233524 -1.2860051 2.5588062 -3.9642103 -5.7266903 3.4237218 2.2878458 11.784141 1.3060822 3.9064217 -3.4849102 2.6322734 4.9249954 -13.387165 -1.9976978 -8.37613 -3.9418306 -9.445153 -7.5264635 4.572419 -11.152726 -1.2934803 2.4366074 3.0138557 3.351942 6.4781294 4.143752 -4.1000156 -0.3829518 16.159721 17.949072 2.8584065 5.2371154 6.571722 6.5004187 2.5510309 -11.049876 -11.329599 -6.1815825 10.133587 10.307931 -8.723646 5.928359 -4.3327656 13.557007 4.3613324 2.3043478 -0.032462806 15.706357 -2.8401067 5.3789496 -11.250858 3.9779987 -5.916774 6.714561 7.1247506	Pelargonidin 3-(6-p-coumaroyl)glucoside is an anthocyanidin glycoside that is the cinnamate ester obtained by the formal condensation of 6''-hydroxy group of pelargonidin 3-O-beta-D-glucoside with trans-4-coumaric acid. It has a role as a plant metabolite. It is an anthocyanidin glycoside, a monosaccharide derivative and a cinnamate ester. It derives from a trans-4-coumaric acid and a pelargonidin 3-O-beta-D-glucoside.
25203551	0.7918085 1.9490023 2.1815784 -5.9167376 -2.608733 -6.3510275 -0.09111947 2.6239805 -2.092606 1.2466879 3.7558622 -4.026952 -0.119109586 -2.9466147 -2.683912 -3.9571066 -2.5814676 -0.54830736 -2.4145598 1.4323754 -6.8687067 -4.5710506 -3.7260141 -4.768787 -1.8593037 2.5654612 3.6057794 2.324023 -1.6375579 -4.9867344 -1.4873177 -5.647928 -0.26014632 4.144271 2.9775639 2.2838717 -0.15545885 3.0469625 0.24762772 7.636725 -2.3318067 -2.7964592 -0.48501426 -0.37601703 -5.110462 1.3286505 0.43680102 1.3383598 -2.6572292 3.1528149 6.1422944 0.7625874 2.0319278 3.8273096 3.865457 -0.32293552 3.8817174 -0.5806677 -1.4556046 -0.10828453 0.5809253 -2.1088614 2.5238328 2.0345318 -3.0735807 2.516411 3.4285588 0.5517105 1.7997044 -0.8585137 1.2691922 4.13811 -4.8758073 -1.5184809 -4.4032536 -0.69271004 -3.6241844 -1.506889 -0.40006396 3.9062798 -4.0719028 -4.4751945 -2.055644 2.380175 2.8737075 -2.8084674 -0.14048603 4.9786897 0.7467891 2.0444233 -1.2185781 1.514972 -1.3973 2.322057 -2.6946313 2.0764358 1.0977162 -0.3025675 -2.7688668 0.22072391 1.9021075 0.31335837 -2.8000185 -3.2531717 -2.1830893 -2.070287 -1.75455 -1.78779 -0.33503994 3.2518027 -3.351754 -3.190853 -3.7728908 1.7745652 2.1341233 -0.7569146 2.2131617 1.0657353 2.5190103 2.5516574 4.3804593 -1.6308212 -2.9409144 -1.3930196 1.065072 -4.3149924 5.8932223 6.5862937 -0.030431598 0.3986666 6.0867157 -0.393281 -4.2112746 2.8093154 2.4835148 0.051299192 -0.12850742 -1.4126848 8.378055 -1.1400388 -0.6827534 -1.7074816 1.3817583 5.4510336 5.3459253 -5.8916836 0.6378097 2.9160476 -1.7821329 0.38767573 0.17596006 0.85928506 -4.8842645 -0.37882096 0.9974805 -0.68924767 4.612643 1.9836183 3.6336963 -0.8200722 -6.664715 1.8107355 -1.1631763 -5.044745 1.0820651 -6.1872554 4.728659 2.1112854 -4.5246425 2.2379742 -0.9336021 3.7317526 0.52801037 0.5925759 0.44024718 -2.6771798 6.0637493 5.297239 -3.4095142 -8.2828045 5.471452 0.010065369 -2.8366005 2.8417308 2.2182944 -0.034035716 -3.0127456 2.203897 2.322729 4.866219 5.192775 6.7266912 0.591952 -2.1531663 -4.2698092 0.729288 1.9284691 2.560589 0.9591083 -1.0977843 -4.9178023 -0.7839417 1.9048904 4.563815 -1.3007082 -1.6064622 3.6310768 2.3067074 2.9531484 3.3546069 -0.35841346 -1.0339905 -0.5668181 -1.0109754 2.1707313 0.73879474 -5.165076 -1.5231248 2.3538845 1.3081224 0.8474995 2.4393518 -3.2026432 2.077791 -6.4181976 -0.36482278 -0.40335593 1.2779944 -5.103427 2.9565907 -0.34150815 2.2503939 -5.012716 -2.2557344 3.7608476 0.111076206 4.2459536 -1.3405108 0.09883678 1.6654204 3.6801722 1.2655666 -1.2652856 -1.7329465 2.4898005 -3.1697788 -1.1750219 2.0015361 -3.670562 1.4155687 5.4387317 2.2563705 -0.68001485 3.045965 -1.6704516 0.29061052 4.888578 -3.1382368 2.2526572 -1.0427225 2.4100246 -3.1742136 0.5244539 -0.34590602 0.82488364 2.3549182 1.5722375 1.5011994 5.363073 -2.5103502 -1.7575951 0.8691818 4.249588 4.692966 4.959349 -1.1535763 2.109991 0.29412663 -3.5606966 -1.7277648 -3.381429 0.58238804 -2.3924186 -0.11504051 5.104875 0.12065111 -0.24847925 0.19658007 2.5238807 -0.86243725 9.002736 1.1130768 3.466535 -3.6823757 -1.7571652 -4.7653646 -0.88917834 0.1411429 4.9172244 1.6545315	L-alanyl-D-glutamate(1-) is a peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.
18631367	4.69241 8.0869055 3.3918028 -7.927448 5.5187078 -8.508869 -3.0743012 7.1385374 -5.1453967 4.648726 10.9211445 -9.815728 2.1865377 0.35085535 -1.3132325 -6.627392 -1.9040105 6.096545 -15.956281 1.5883615 -7.133744 -7.50339 -0.86746126 -12.502499 -7.0087852 8.068487 -1.1211184 12.767558 -7.6389303 -10.608209 0.23123273 -7.565828 -3.729091 7.108922 10.489926 8.365221 -4.902368 19.950808 -1.2215852 7.914283 -5.731417 -7.331701 -3.280925 -6.355542 -14.436019 1.0896742 1.0247772 2.1281924 -0.6301677 5.3297653 12.685761 1.8928565 8.62565 4.3651414 9.642256 -9.573623 2.1594176 -2.6863763 -3.5587697 -6.0059557 -0.83086985 -13.651224 4.070063 15.375444 4.943154 3.230688 1.6439022 -3.3176303 7.651033 -2.8224275 -1.1867924 1.0315785 -8.715768 8.349209 -1.6675643 2.28626 -7.816571 7.6742473 2.2198718 5.557218 -7.5268674 -2.2975168 -1.3271102 7.1607056 2.1470737 -0.68678737 7.6687064 6.6450195 16.777954 -6.1633515 0.20905901 6.86465 7.890102 -1.5164489 -2.7740614 1.6570386 7.863295 -1.2350057 8.763304 7.822512 8.085882 5.596138 -4.8675656 -1.1460427 -14.985726 3.5451121 2.3898911 -4.464662 4.802707 15.484915 -8.350791 2.7179558 -13.2523575 -1.5934315 6.0075274 5.7994976 -2.65672 4.386277 7.1389217 9.104982 15.944989 1.9739172 -11.064192 -0.43884817 5.692189 -24.812696 14.891542 17.698051 3.1682153 12.102036 14.151046 -7.964359 -8.213961 8.065933 10.588537 0.9203674 6.6777673 4.286919 19.583424 2.5150425 -8.435696 1.7074543 -1.4950745 5.0662885 17.57096 -19.578474 -2.858037 16.662462 -11.13755 2.3440874 6.031511 1.5072248 -13.372075 1.9287925 -6.55043 6.597581 7.820845 15.540502 21.275421 -2.7184825 -13.217668 5.065824 -10.188836 -10.186635 10.742736 -1.9910189 9.881504 13.214606 -9.212263 10.314345 10.797529 15.255741 0.114885695 3.0051255 -3.204681 -1.8234706 22.722235 7.698866 -12.3452635 -15.976008 2.1539204 2.91217 -7.8998046 -2.4827724 8.832152 5.131504 -5.3167725 3.6649373 4.492107 9.01041 6.803315 19.12218 -1.2155085 -2.0890143 -0.64257383 -0.78339684 2.8484685 8.8806505 3.370766 2.5089552 -11.614555 -2.7596836 4.2846212 5.6155005 5.114196 -4.6515746 1.7204075 0.44955057 2.3359592 5.20435 -6.692987 -2.979725 4.06581 -9.625802 -2.603424 1.9832349 -7.230004 0.7180784 14.857569 -2.6431527 -4.506933 7.5425534 -8.147748 5.1689568 -21.736834 -0.50033695 -7.337475 1.1063586 -5.374065 6.674508 4.9445753 6.2744203 -7.126088 -9.190968 3.9946635 1.8854281 16.351011 -1.2875829 -8.331468 -0.19545145 0.17985131 -0.5680118 5.102058 -5.222057 6.016535 1.8230921 2.2580714 -1.2933344 -3.0037358 7.743519 5.6642475 2.4973826 0.61185074 -0.36441445 1.8410447 -1.9218433 6.243093 -9.5758295 -6.793767 -5.883142 4.7769585 -7.277155 -0.08771199 -8.014952 12.281891 -0.67029583 0.28328314 -7.125386 9.170765 -5.0462656 -6.42308 -2.6402698 6.2689295 2.4005935 6.50081 14.615061 -4.621649 -9.459402 8.337364 -4.4895806 -2.795721 -3.647704 -6.3442264 -1.3621669 10.8500395 3.9384406 5.40057 -4.624649 6.1714563 3.3974226 13.357076 4.470599 9.451296 -4.0170174 7.9203486 -11.576536 0.40645954 3.4579144 5.9752283 8.954192	1-palmitoyl-2-propionyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and propionyl respectively. It derives from a hexadecanoic acid and a propionic acid.
444706	3.6151464 6.1213956 -2.656366 -2.6863523 -3.3357532 0.51897633 -3.5662355 1.8523604 -2.2798684 1.3401238 5.5700154 -6.958684 0.65897536 9.63774 -1.5442445 -0.71617365 3.5334554 0.6652175 -7.306539 5.264244 -5.7241898 -1.1329466 -5.822722 -4.529099 -4.934248 -0.43273485 0.3105564 9.466772 -1.912462 -4.7975693 1.2282873 -0.41397557 -0.5435006 6.7356453 8.439933 2.0455801 0.14365976 1.4981515 -1.8385614 0.13438824 -1.9324293 -0.53388613 3.8476946 -1.8087505 -3.3092515 -0.39077282 4.6479883 -1.7803128 -0.90796816 1.4750293 7.252934 -0.8212149 -0.2976533 3.0420918 -0.4999081 -0.9828365 2.255663 -2.140093 -3.736493 -0.82271934 -0.87081134 -3.855161 0.05077801 7.8838773 -1.6464438 2.369466 0.27254742 3.869707 0.23811778 -0.31160805 -0.6750579 2.306599 -2.2884548 -2.4349787 -1.3619823 -2.3850007 -2.2506862 8.880255 5.0256205 5.63008 -4.4388585 -3.2630677 1.359505 6.1003656 0.87837374 -3.971764 2.415525 -0.85013974 11.168603 -5.7173853 -1.6085554 -1.7054592 -0.11850784 2.4605055 -2.904996 6.4743266 -1.0155525 -1.119969 -1.4261813 2.4556642 -0.18045916 -4.578574 -6.543052 -0.54297835 3.1061935 0.22205663 -0.63587874 -1.3594284 -4.681769 6.1291947 -3.009881 -3.08192 -1.9504913 -0.36372712 4.2856526 -2.7990174 0.67397684 0.4817437 4.4095783 6.41012 1.874457 0.17395413 -6.456997 -1.5046068 4.334858 -6.942152 9.4761715 3.4377239 1.8214076 4.7003093 7.8705926 -0.440454 -11.024028 6.3272305 8.545997 1.4596181 3.9179397 2.1561763 5.8915944 7.081169 -1.0446215 -0.43735632 -0.6192033 4.111888 5.662874 -3.1291142 -4.607588 8.645729 -2.853288 1.4057312 0.32917386 1.2896326 -9.47692 1.5489985 0.0042093024 -3.204661 4.0684853 3.141603 2.7938735 -4.976344 -4.085511 0.009480976 -9.388952 -4.010691 -1.3821257 -6.613003 9.246296 5.0542436 -2.2699373 -1.2786596 -2.4104376 0.54003125 3.2111087 -2.1913047 -0.8005657 -2.58664 2.805813 3.5832376 -3.5659618 0.31062156 2.6076558 0.25472468 -2.4295201 1.294674 3.8041754 -2.3970268 -0.9154135 2.7100415 -0.41932833 0.94214815 5.491406 5.704817 2.53846 -4.434068 -2.6728244 0.8572834 0.37139863 -1.644303 0.5881223 1.9759667 2.766721 -2.9539464 2.0458908 5.0461774 2.4021175 4.388253 1.9869337 -2.7778947 1.2772708 4.1329536 1.5863316 0.7357806 0.76895535 2.8061094 4.4547706 1.8434863 -0.50065345 -0.45139965 -1.494581 1.0016334 2.3093593 -5.949467 -3.509771 -2.1568413 -6.3072376 -1.9958054 0.1630785 -4.4304967 -1.6556083 -0.79866976 -0.72653157 1.5656139 1.3792627 -0.930579 0.9377643 0.8875868 2.1762354 1.7677985 2.5237565 -1.3004694 -0.96108353 -5.6775804 -3.2334566 0.039251566 -1.4063647 -0.8414995 5.1632094 1.128526 -3.6018999 0.25308916 5.6948605 1.7489707 4.9621544 0.53223604 -2.199763 1.7110145 3.1684577 -5.5406456 -0.6108567 -2.5296853 -1.8111749 0.08719504 -6.5198517 0.96532464 -3.0875478 0.21418263 1.3366345 -1.5709745 4.961517 2.927745 1.6080616 -2.111361 -0.40300173 4.2532687 7.5525537 -1.9955645 0.7919915 -1.8752007 -0.8837869 -5.677826 -6.411074 -4.6714506 -5.13507 2.931264 4.3962336 -2.5233681 -3.014592 -2.691097 4.2168674 2.2167032 1.1340271 1.3238788 7.958664 -3.7591524 1.3749993 -6.353563 -0.3660839 -0.26014543 -1.3862908 3.8135319	6-cyclohexylsulfanyl-1-ethoxymethyl-5-isopropyluracil is a pyrimidone that is uracil in which positions 1, 5, and 6 are substituted by ethoxymethyl, isopropyl, and cyclohexylsulfanyl groups, respectively. It is a pyrimidone and an aliphatic sulfide. It derives from a uracil.
91854654	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.056218 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.1068673 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.6275063 11.929899 0.5018766 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086354 -8.1484165 -18.997438 14.477346 -2.034885 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675827 2.2456665 -0.8849635 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127233 12.198043 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.14635 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915823 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064294 10.499933 2.9981654 -2.3677132 -10.28207 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.395242 -8.576841 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.2984996 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Alpha-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-D-Glcp is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 2 and 4 have been converted into the corresponding beta-D-glucopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from a maltose and a sophorose.
86289454	4.2020097 6.69897 1.0738587 -6.4282804 -0.7577199 -7.334169 -3.9867542 3.5803785 -7.915901 6.0893 9.537505 -8.216775 3.8068063 2.114689 1.3887961 -4.746586 3.5035868 5.076752 -11.795493 3.243306 -3.75836 -3.7496 -0.9198545 -10.91744 -4.6461835 6.329043 3.4981601 12.163714 -6.2953925 -6.3018007 -1.4719172 -4.476746 -2.4117527 6.132971 10.8784685 7.615757 -1.8893468 9.439278 -0.5688469 6.3133006 0.05474016 -7.5478554 -0.54547787 -1.2379079 -9.091647 2.1855695 -1.4489814 1.7134472 -2.2058682 3.5880172 6.715394 5.0043955 5.35089 5.9460726 2.3863883 -5.1031713 -1.0937881 0.38335842 1.8470381 -4.6198363 0.06581578 -9.568684 -0.39146498 11.3010845 3.3939524 -0.041724563 1.3198541 -0.02300264 5.0712857 -7.6372795 4.651646 -0.9127363 -5.8210406 3.3592033 -1.5609541 1.3773284 -4.8395157 7.635163 2.397734 3.540063 -5.1362805 -1.1371061 1.2742867 9.866905 2.0330586 -1.7018894 -1.4949465 0.88438475 10.227486 -5.9291453 2.9616368 4.233246 7.0813823 -1.6115519 -0.98541594 -0.0050831735 -0.40414995 -0.37975734 1.9485633 4.035911 4.316679 2.1019661 -5.92319 -2.2054317 -6.8638535 6.4505982 -1.7550262 1.169155 4.173755 8.322969 -6.0141807 1.7843798 -10.466209 -4.0999823 -0.9200908 0.77121073 -5.1855917 5.93298 5.668743 9.852883 12.74718 1.6503938 -0.09431654 0.7030693 6.6775255 -16.947046 8.39406 11.350657 -3.7091236 7.494906 9.857101 -6.3247113 -4.118836 2.7351305 7.3846703 -5.080156 2.60718 2.0258806 13.084434 2.4122634 -4.819155 1.0758045 3.5130653 5.5682263 9.670305 -14.641513 -5.1909485 8.668103 -6.831624 -0.2277582 0.0058095604 -1.6290952 -8.784286 3.009032 -2.0024447 1.8298739 1.6394393 9.810203 14.301535 -1.3748087 -10.972358 5.6870327 -1.9039406 -6.026004 7.6248755 0.4137586 4.886326 9.963374 -4.0311136 5.6053967 1.2484068 9.312796 -1.6834477 3.0412161 -2.53951 2.0023565 14.125914 4.5002303 -8.687282 -7.9663835 2.4896617 1.464268 -7.110888 -0.097525306 7.201882 4.5889125 -5.1611967 -1.3810217 4.668945 7.5557036 3.928892 11.995634 0.6617867 -3.152904 1.751902 5.4847016 6.136113 4.611455 6.7018876 1.426654 -2.311665 1.4473755 2.6254067 1.2838333 3.42918 -5.6588936 1.1269802 -3.8938074 3.1256309 -1.5676249 -2.964811 2.147135 5.580346 -9.634214 3.5914216 -3.3675914 -2.2881124 -5.5206265 7.3615093 -3.8525426 -3.2366302 8.359936 -5.11102 4.874196 -15.788034 3.3184178 -7.388212 1.0507278 -4.9101415 6.586583 3.9654415 2.1560867 -1.8931427 -5.0234246 2.521672 -1.0125681 9.20379 -2.904808 -7.296773 -5.785433 -2.6723711 -1.996503 1.5404404 -3.1328266 0.89674366 4.452293 -1.0674862 -1.6854198 -4.567725 8.372439 7.978372 1.3095684 -1.522104 2.1858747 2.90438 -4.536064 8.889632 -2.9754689 -8.305239 -4.5194664 3.9056263 -6.4987917 -2.477864 -3.4836576 3.6859856 2.4343553 6.9874682 -4.3866544 7.898048 -3.2717276 -5.5687504 -2.502397 1.4657054 2.9133906 -0.14069062 11.513064 -1.8039682 0.7347187 6.0547824 -5.096516 -7.497825 4.3028045 -3.499089 0.27390647 8.054505 5.4803314 0.8650282 -2.3826241 7.904467 5.985467 6.735747 2.0344644 5.3134212 -1.1646005 2.159671 -3.595615 2.7024975 1.269693 4.4200473 3.48368	12(S)-HPE(5,8,10)TrE is a hydroperoxy fatty acid that is (5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an icosanoid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 12(S)-HPE(5,8,10)TrE(1-).
5460803	-1.2147521 2.9493978 -2.1618965 -2.0969582 -0.5821311 -3.9418638 -1.1311183 2.650358 -2.955255 0.8516717 2.7466965 -4.9185514 1.4803213 1.7535402 0.24958944 -1.7403796 -0.37560257 0.04193434 -5.8507075 3.0123985 -4.4913144 -2.4030292 -1.2913128 -4.195623 -0.4473277 0.5669542 -0.64346147 2.5438535 -2.1240935 -3.6924067 -1.0135001 -1.3535286 2.559516 2.1116374 0.38809055 2.3960903 0.58512366 1.3173232 1.6788025 2.6943126 -1.9771941 0.9938297 1.1175914 -2.035976 -3.5281446 -0.72118795 3.0221276 -0.7511394 -2.3898234 1.7957482 3.4174929 1.2662405 -0.029914815 2.188366 0.43160772 -0.14230414 -1.1011103 -2.579771 -1.4037867 -0.5846927 -1.8422319 -0.7316721 1.0630001 2.4724936 -2.9227319 3.3524904 0.88583326 0.6313942 -0.4691053 1.7664305 0.37075037 2.6374352 -1.4767258 0.3622216 -1.5636349 -0.45437473 -1.8165308 2.1222196 1.6179786 4.043216 -1.2991961 -2.449137 1.1465954 1.0437561 0.5320412 -1.5453411 0.56773466 0.37922806 3.1716342 -1.092438 -0.4747104 -2.8366618 -0.76107514 1.0014125 0.016897552 0.74682385 1.1495942 -1.2281294 -4.684605 -0.019676097 0.46785465 -0.32609472 -2.664423 -2.0949168 1.6172606 -0.7367506 0.38865104 -1.2052461 -0.19707157 1.3030527 -1.2732855 -2.454898 -3.0390828 -0.8830378 1.274422 -0.8166651 3.554229 1.0887222 1.656323 2.8963587 -1.0942502 -0.25184843 -4.2481027 -0.6090197 2.4892786 -2.605005 2.7428594 5.0118685 0.22671613 -0.85881174 4.910625 0.92019653 -3.8455958 1.2828078 3.6576245 0.653013 -1.4017951 -1.8199952 3.6803029 0.34566072 -0.24689998 0.95268416 0.80227596 3.0063968 6.7364626 -4.6869216 -2.1056702 2.3667688 -2.982082 1.2357036 4.69403 -2.8098485 -5.278905 0.8011556 -1.4403775 1.2911242 3.4326096 1.7174696 0.65878594 -2.885696 -1.4679213 -0.17505805 -1.5970083 -2.107131 2.21613 -3.9330854 7.198737 2.2479115 -1.9170138 -0.8393798 -0.8615705 0.27054703 3.0272217 -0.23375137 1.0388596 -1.8762558 5.722458 0.32357422 -4.234847 -3.1208491 4.504722 -1.2842762 -4.2155495 -0.41544178 3.1455843 2.4233809 -3.724166 0.54027736 0.6985921 0.6344683 5.13029 1.1098076 1.2592554 -3.0253062 -1.8827958 0.40627784 1.2308345 1.3620878 0.5684349 -1.8518631 -2.071657 -4.4181952 0.70850724 1.0616106 0.8990293 0.43317622 1.2132835 -1.1310834 3.7576358 2.2321804 0.15201966 3.3885942 1.19392 0.9516674 3.1681542 1.3193518 -3.590494 1.6691564 1.9985825 -0.653767 0.5513261 -3.2644465 -3.75394 0.62117326 -6.1132717 0.99129224 0.7774394 -0.79548645 -1.9040842 0.49031627 1.0114579 5.999114 -0.5641799 -1.9640229 -0.44541872 0.6917937 -0.25797898 0.3947807 0.76890975 -0.17900257 0.33506247 -2.6397853 -1.1206865 0.6525095 -0.8417909 -3.2489765 0.98540246 -0.70497185 -3.7904034 0.80954653 2.1280532 3.007623 1.101898 1.1286541 -2.6113935 0.84695303 2.9011652 -2.8769457 0.4176377 -2.3394432 -0.7477896 -2.3263733 -2.381542 1.511372 -1.7320678 -0.7278924 1.2471023 0.14623353 2.1545086 0.4107191 -0.86033666 0.3498582 0.67435855 3.5968559 5.632364 -2.625244 1.1071936 2.4504263 -0.5323651 -1.0264359 -3.9664001 -4.242482 -1.8188639 3.7293046 3.8422942 -2.3030093 1.6760316 0.8517624 2.9706306 -0.12647715 3.6787686 -0.91455585 3.5828497 -2.2811275 0.37578696 -2.2430694 1.3366348 0.5004469 0.7596301 2.016332	Tyrosinyl radical is an alpha-amino-acid radical. It derives from a tyrosine. It is a conjugate base of a tyrosinyl radical cation.
9813855	-0.22650474 3.1356375 -1.0291398 -5.376844 -2.1850872 -6.544556 -0.5574858 2.1043158 -3.6185765 0.69920486 3.2504375 -7.747687 0.6340679 -1.5296313 -2.1040363 -3.4316308 -0.7399669 -1.2971267 -6.5649014 3.7191656 -5.7532864 -4.724256 -1.425329 -5.4469905 -2.8249698 1.7886441 2.37903 3.0322323 -3.1539364 -5.13492 0.33376628 -3.2935915 0.13291492 6.184971 3.2079847 3.986429 -1.8869431 3.9682207 0.6860783 6.8914714 -2.184508 0.036634866 -1.9475164 -1.743442 -6.992909 -0.26122132 -0.36894506 1.8826634 -2.0616832 5.443632 4.054134 2.1525161 -0.0014631003 4.4065657 3.1919587 0.17470737 2.6607537 0.88459885 -0.42410386 -2.6750197 -0.86761546 -5.592395 4.9937124 6.2809143 -3.6329522 2.8407676 4.576925 2.5570068 0.37554193 0.7709272 0.68065023 4.3399334 -5.664343 -1.0286187 -2.3613553 -0.94265324 -3.2946596 1.0674055 0.6228282 4.7160754 -5.1145587 -2.5147147 -1.8826709 5.2214093 3.7087457 -3.256716 -0.48663917 3.3294973 5.494785 -0.5244887 -0.78427577 0.71340364 -0.80686784 3.0859118 -0.39868876 3.0372977 0.57612455 0.31125003 -2.8125682 0.9711731 2.3377767 0.68909097 -3.102038 -3.153205 -1.3433627 -1.745949 -2.7916896 0.74218494 -1.6454029 3.797349 -3.1232018 -3.510378 -5.887553 0.070711106 0.36721388 -1.0673329 2.084419 4.9241014 2.2743635 4.829274 2.0798757 0.4273566 -4.068206 -0.5972711 2.4222205 -4.3498626 7.1326995 7.1370344 -1.1632715 0.47538322 7.70127 0.5428455 -4.7117696 3.912219 4.9707336 -1.2405443 -1.3458571 0.8223389 10.531378 -0.731623 -2.0631819 -1.3899674 -0.015648356 4.185933 6.7356358 -8.791714 -2.5903397 3.394086 -3.3543007 0.84552824 0.20576665 -1.0870419 -6.0778074 2.4310005 0.3429302 0.0031918772 5.468646 3.9912624 5.8295355 -2.2687905 -6.905147 0.6341583 -2.0129597 -4.8396726 1.4160432 -4.6795797 8.516361 3.5989647 -3.761573 0.84620917 -1.130001 5.1572433 1.5241035 1.6781194 -1.8821132 -1.9900975 9.580064 7.27595 -7.0549207 -9.290038 4.192085 -1.7342709 -4.853268 2.7940633 5.726839 2.772408 -2.989895 0.92954004 3.3355148 4.7714815 5.163233 5.483693 1.8356757 -3.9619608 -0.7528667 0.43180916 3.4184816 2.8605342 1.5771073 -1.9535795 -3.8003092 -1.0201701 1.7880502 3.8602881 -1.2064776 -1.8382813 3.757546 1.7906783 3.6343472 3.1198206 1.7499106 0.4403718 1.0162086 -0.9705379 3.311598 2.0421107 -5.3760886 -1.3212342 4.140913 0.1314741 -1.1607267 2.4328768 -4.2055035 3.7502418 -8.882032 1.0834029 -2.9068282 2.894701 -5.4391165 3.8962097 0.9869525 2.834865 -5.241325 -3.7030513 3.0231023 2.0614192 4.142538 -0.5045626 -1.9092039 -0.6276643 0.60979724 1.3534683 0.72032106 -0.254662 1.3824571 -3.4736292 -0.90970516 -1.7162287 -4.272694 0.6565666 5.483692 1.7837723 -2.0840967 2.4371684 -1.8311714 -0.095190056 4.9334006 -1.7525736 0.73984027 -0.13843115 0.98551863 -4.5144496 -1.36342 0.03057895 1.522426 1.8598737 3.294756 1.1082108 4.684409 -3.303069 -1.6097308 -0.8770251 2.2491124 2.3485863 4.545251 -0.3926628 -1.2557962 0.016982697 -1.0315845 -1.8785508 -4.774195 1.204522 1.0686212 2.2422547 5.640045 -0.23313004 0.653299 0.9074001 3.3093975 -0.973761 8.266883 -1.7162347 4.3305097 -4.2276173 -2.291054 -6.5215893 0.036322173 0.008721702 3.2582376 3.1284828	Glu-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-isoleucine. It derives from a L-glutamic acid and a L-isoleucine.
91856360	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076037 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.106868 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.50187653 17.737724 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477345 -2.034885 2.149269 -8.80338 -8.832501 -6.0497723 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127227 12.198043 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763754 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465324 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275759 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.68873054 -0.170643 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558533 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952417 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264681 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glcp(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Galp is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is a trisaccharide and a beta-D-glucoside. It derives from a beta-D-galactose.
11990218	-2.1487198 4.7509265 -1.0681455 -5.4750514 1.0379926 -8.878481 -2.9533768 3.7472851 -4.4347467 0.6890838 4.1773405 -5.8846774 2.3695278 0.9023982 1.126276 -3.8565643 0.67383236 0.73726165 -9.410307 6.408338 -7.2800183 -4.512112 -1.6264225 -7.47756 -1.7542965 0.8611542 2.9140847 4.989993 -4.165097 -6.4295483 -1.5878828 -2.9735954 2.6229296 4.73373 1.7264029 5.6026716 1.9238089 5.4016223 -0.55986774 7.1091228 -2.7537472 0.991128 -0.5283034 -2.3251305 -7.3679643 -1.7466291 3.9073877 0.49504814 -2.0769825 4.9201913 6.0370693 2.4777265 1.8102826 4.3240566 1.7294691 -2.819669 1.9435079 -2.309109 -3.264106 -2.4557257 -2.292492 -1.6476212 5.144 3.223951 -5.250209 4.410741 1.0092076 1.8187888 -0.59671223 1.7802258 0.15964776 6.4133067 -5.5558686 -0.23093003 -3.3171966 -0.0301321 -5.0160747 0.93780607 2.9653735 9.113487 -3.306797 -3.8240662 -1.2245374 4.1898785 1.1969271 -2.7849853 1.6531606 1.8483317 5.0437093 -0.38160402 -1.9431491 -1.1878098 -1.5887998 4.295286 0.20280972 1.6304833 -0.12485789 -0.5954155 -7.2298164 0.47990543 0.10699704 0.21767461 -5.3097897 -4.37899 2.4156091 -3.0319667 -0.037102327 -3.6078393 -0.7319226 3.726923 -2.9081163 -6.9846535 -6.563644 0.021747738 4.5071216 -4.0561514 5.6358204 4.1947327 1.2119186 7.1082907 2.4449759 -1.6190441 -6.1718917 -0.09777987 6.5478272 -7.4110584 7.217825 7.584303 0.5919403 3.1610343 10.871674 0.1966556 -7.8641353 5.0557003 8.001756 0.097027436 -3.3711946 -4.8633966 8.351811 4.21466 -2.5349653 -2.160906 1.5518126 6.424592 10.797277 -9.62725 -1.372229 3.2903743 -7.8253903 1.7500736 6.483417 -2.293235 -10.007018 2.518808 -1.3952718 -0.40630993 6.8991437 2.1231322 4.543593 -7.0094986 -5.974154 0.58633935 -3.4396117 -6.9401245 3.997052 -7.5591483 10.82644 3.5933871 -3.7544336 -1.5084596 -4.165112 2.135245 5.0270925 -0.40434784 1.7940774 -4.071352 8.830851 5.386194 -8.32146 -8.561241 9.930729 -2.3151193 -4.563164 1.4976636 7.419958 1.5755516 -6.0175576 2.4771538 1.0616176 3.0815668 9.665225 2.8396049 1.1570755 -4.669608 -5.099212 0.71883136 4.817129 1.5242647 -0.20164034 -3.1803293 -2.7597141 -8.658301 3.0296175 3.2126558 -1.2966056 -0.1261522 4.4926567 1.5685734 6.8505626 4.603635 0.7088376 5.3609085 0.863333 -0.82493544 5.32286 2.5399537 -6.6746225 1.6593764 1.4546549 -1.4701059 0.7017223 -0.44147977 -5.3542233 0.67959815 -9.3888 1.2114553 0.5565134 0.4734708 -3.0861497 1.2967111 0.30162147 5.646872 -3.819466 -3.6559024 0.6647552 1.1501145 2.26575 -0.27050477 0.35976887 0.511795 4.115406 -2.049121 -2.4816256 -0.8947083 1.3636882 -4.741597 0.3322839 -0.29478174 -4.7165127 3.7260504 6.2997823 5.2733393 0.22598752 1.4747195 -6.340013 0.6533106 7.2225385 -5.908456 3.055439 -3.1907744 0.37275183 -5.5914025 -4.5914617 1.5603143 -3.0358133 0.29748568 2.4835668 3.599238 4.0514116 -1.1621652 -0.28972036 -0.32964763 2.9919255 8.130084 9.80723 -4.4569855 1.7075635 3.1552324 -2.9905384 -2.252542 -6.2941713 -3.8478408 -3.463464 5.6497626 5.867621 -3.2845218 3.030572 1.4377468 5.4901237 -3.5636113 8.509634 -0.6395295 7.19246 -4.1855597 -0.7009944 -5.5156026 0.88345736 1.2325748 4.1427927 4.393343	Trp-Ala-Gly is a tripeptide composed of L-tryptophan, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan and a glycine.
86289458	4.7858143 6.4756217 2.231299 -5.9087973 -2.0695832 -6.8709307 -4.232644 3.128074 -7.2769504 6.5641274 9.603858 -6.147152 4.024383 2.3044562 1.2799517 -4.8792005 3.3814278 4.8645196 -10.827815 2.91771 -4.3077655 -3.869215 -1.6335781 -9.633035 -4.869712 6.163091 4.1033006 12.125399 -5.4546556 -6.169158 -2.2687142 -5.375594 -2.705409 5.3380647 10.678054 6.368305 -0.9670685 7.886579 -0.61037225 6.1921387 0.40815246 -7.152603 0.009955335 -0.859253 -7.6289425 2.6626437 -0.96726894 0.9557302 -2.4796605 2.042817 6.8148 4.3583145 5.5446763 5.418452 2.2204833 -4.395177 -0.94376236 0.063446924 1.1377479 -4.182874 0.5056425 -7.6567326 -1.6107663 9.13396 3.275175 -0.4709605 1.8692619 -0.3236354 5.4551477 -7.8856874 4.829573 -0.2399614 -6.1021905 1.8352121 -2.0989518 1.6885645 -5.1146593 6.614144 2.0785038 3.0249395 -4.2092667 -1.2551974 1.059601 8.325347 1.5463297 -1.198053 -1.864185 1.0224843 8.261625 -4.9908695 2.7185721 3.9588723 6.2490025 -1.6927564 -2.035467 0.7671791 0.06677833 0.19988677 1.5646087 2.8631973 4.227865 1.0363696 -5.3814487 -2.2610314 -6.4390354 5.348608 -1.3237455 -0.066743895 4.3719554 6.9820967 -5.773092 0.8012098 -10.271962 -3.729803 -0.59170115 1.4929229 -4.8559885 4.2877803 5.3635445 8.625926 12.395405 0.17738473 1.1574798 0.88777757 6.2115254 -16.093454 7.5922847 10.608333 -3.2790701 7.277642 9.129667 -6.0316505 -3.802991 2.0787678 6.5269623 -4.66909 2.36953 1.1041611 11.667109 2.5709805 -3.7833014 0.9796467 3.1555123 5.597102 8.536296 -13.0437 -3.5529795 7.402233 -5.9338293 -0.8234024 -0.92218965 -1.1416789 -8.626763 1.991523 -0.9726465 1.219329 0.7264812 8.477201 12.523328 -1.3605002 -10.535823 6.258855 -0.9152089 -5.985419 7.001575 -0.46454963 3.0609007 8.88965 -3.7672048 5.4336696 0.7529678 8.662101 -1.8913022 2.8780897 -2.2170243 1.954319 12.116633 3.9509032 -5.9992886 -6.886697 2.9521766 2.1134994 -6.464085 -0.32403618 5.690003 3.3302753 -5.100244 -0.8982475 3.9155684 6.8416214 3.5469115 11.6638 0.8410006 -3.0101366 1.3017321 5.4488816 5.8830905 3.781353 5.552892 1.0274128 -1.6251595 1.3607283 2.7900624 0.9256705 3.4032393 -4.472438 0.9709582 -3.811369 3.3832037 -1.699181 -2.9017804 1.6549029 4.9076514 -8.313977 3.4149082 -3.5468142 -1.6776788 -5.526943 6.138627 -2.784057 -2.144201 7.3167653 -4.231927 4.4627185 -13.958003 2.6111588 -6.021329 0.41272944 -4.388086 5.348933 3.7636087 2.0957556 -0.97874826 -4.4688654 3.288423 -1.6183748 8.321249 -4.1061954 -6.009685 -5.9988375 -1.856971 -1.6742471 1.2704281 -4.0031214 1.1727892 4.511486 -1.6059995 -0.60246015 -3.9107313 7.896387 7.461259 1.6597242 -0.9519123 2.3056056 2.657801 -4.02622 8.495052 -2.360673 -7.219135 -4.3209996 4.4258347 -5.8746657 -2.0669284 -3.3262746 3.0833962 3.061721 6.3761253 -3.1501775 7.515886 -3.0683093 -5.1950397 -1.8436253 1.9809616 3.1955307 0.14174277 10.253597 0.01591336 1.064788 4.9113154 -4.848588 -6.8052816 4.4596367 -4.503305 -0.0084346235 7.776083 5.2735248 0.78382975 -2.5489075 7.2349296 5.6238313 6.9109306 2.8742905 4.4696436 -1.4860475 1.8820072 -2.06355 1.570141 2.2549334 4.0791993 2.5162144	10(R)-HPO(6,8,12)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10(R)-HPO(6,8,12)TrE.
12306712	5.65777 7.6605296 -1.3720101 -2.6763833 -5.3314414 -7.559081 -7.4811816 -1.1593906 4.848645 9.852458 9.174329 -7.881883 -4.035239 13.5556345 4.439869 2.3813043 14.87743 -2.3075726 -12.225618 7.0945234 -4.4213815 -13.757708 -11.767508 1.4056331 -9.994792 1.1045372 -0.484364 15.32475 0.59879327 -7.3383307 2.3117924 0.58714473 -1.2354561 6.4302034 12.203391 0.4100718 -1.6147176 7.662197 -6.3758564 -0.5106591 -9.164174 3.7609742 14.882914 -1.7054653 0.17797777 -2.166872 2.709557 -2.667165 -4.588398 4.918113 7.696489 -7.0165367 5.3590093 -1.8118052 2.2223268 10.084753 -2.2908165 8.970652 -2.35541 -1.0131332 9.672975 -8.857973 -5.336107 13.977977 -3.8988962 -4.5221834 3.5567176 5.8029113 0.53974414 -3.3120177 -6.266501 0.3683226 -6.606517 0.991883 6.42975 -4.5823693 -1.6739773 13.659058 5.102049 5.1643033 -3.5209653 -3.1122026 0.36567616 9.682091 1.8288465 -9.422628 6.6551867 -5.478101 14.683715 -5.409045 5.5962315 -1.8718052 -4.9920316 0.82117116 -5.1603146 6.35082 -0.7846427 2.402042 -6.552323 -3.426117 1.8652307 -10.575246 -11.342747 -0.16256657 11.317582 5.623849 -7.173753 -8.215921 -5.7436595 9.021546 -10.327165 4.561566 8.357059 -0.67774665 12.386759 -6.3397307 -2.714441 -2.1331303 6.380113 7.9716887 2.6231344 3.949528 -6.9068666 -1.5645925 9.357027 -11.967973 9.273908 5.225078 -5.9018817 9.039149 0.643664 4.504219 -11.318084 2.2743318 12.878134 5.0356417 7.3193445 2.0878003 9.543601 8.744102 -5.2571254 0.18218479 0.88059735 3.8193033 0.8802168 -4.687386 -8.040258 5.4574666 -4.836811 -1.2152267 -2.5803645 -1.4452151 -8.537837 2.8294878 4.630663 -0.1328676 7.9523296 4.049913 6.1014447 -3.905512 -5.8718195 1.6144502 -7.3235445 -3.179079 -11.910556 -2.2885993 14.362333 1.6978011 -8.237604 -5.432892 0.23241624 4.844494 2.9058535 -0.802354 -3.6625712 -2.0431228 0.42476645 8.665325 -1.9189115 5.745868 -6.5652122 4.5646863 -12.533718 -1.01048 5.1578174 0.29921454 -4.322514 1.5704752 2.5764878 1.2942165 8.743948 5.2624187 5.3001785 -6.038412 3.6743395 3.1225188 10.608603 -1.6507037 1.9595295 5.0989485 4.002037 1.0655155 4.8183494 9.224006 7.6154056 5.929861 5.536449 -1.7677631 3.3988426 8.283113 2.9237938 -0.91923153 -6.7850213 -8.653377 2.956365 2.0696728 0.8508367 -3.3403788 -2.15462 2.432126 5.7446766 -8.463491 -2.9687622 -0.8765098 2.1420531 -10.908587 -2.696683 1.0516866 2.7275867 4.313215 -0.48469195 -1.0728794 7.0529723 -0.49192882 1.0831668 4.398526 1.4272288 1.4147053 -3.1810923 -11.188441 -6.9017477 -3.0512075 -8.651452 3.9594114 -5.2654805 -4.158742 -1.4944158 6.1244893 -4.061223 -7.3671207 4.394892 1.2693578 -2.6255538 4.5927157 -0.2733438 8.368919 4.1713824 -3.328475 1.9067671 1.5978365 -8.454569 0.129018 -4.065912 1.7810582 -5.5790534 -7.167585 2.1220858 -2.0972614 4.85099 -1.7500283 1.0817581 -1.1896354 -5.9508276 9.659724 10.44781 -1.2026082 -3.6232615 0.6544179 -4.0778365 -6.789153 -12.458852 -4.7996902 -0.4005366 3.0344968 0.33659327 -9.891347 -13.721676 -0.6533215 10.96556 4.6362915 2.4071276 -3.530697 16.137249 3.2253034 -4.0838346 -13.649068 3.0105608 -4.4152656 3.603919 8.1437235	Antiogenin is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
186	0.61449665 3.2982333 -0.4603848 -0.29290068 -0.5609311 -4.1219177 0.79124576 1.5587289 1.3845155 1.5179777 2.2214828 -1.4802439 -0.28468928 1.0839286 -0.071656525 -0.62956005 1.2440464 -0.29461932 -4.438121 2.5022535 -1.1695223 -3.1872444 -3.0741165 -0.7475144 -2.4317272 -0.6863153 0.08255801 2.2894974 -0.4756743 -1.3522841 -0.3675727 -0.09693483 0.6023024 1.4538915 2.6631348 1.157628 0.22619328 2.1419466 0.69685745 -0.5322463 -1.2661293 2.680219 -1.0075431 -2.011156 -2.7179406 0.29103002 1.0581205 0.025686692 -0.1993232 0.620718 3.0712779 -0.90059763 1.0695076 1.7187597 2.8748066 -0.7336608 -0.45265922 -0.56700045 -1.7917026 -1.8928176 0.5300293 -1.336946 2.046284 3.355351 -1.5446844 1.7067417 0.54543906 -0.4636008 1.6921846 0.7259358 0.49092615 2.2259293 -3.957846 1.2191492 0.41499138 -0.2553071 -3.7178643 1.2943355 0.394161 1.0248659 -0.88837373 -1.5393349 -1.2037922 0.5820142 -0.30110866 -0.80613756 2.2781184 0.522201 2.5270286 -0.808553 -1.0961256 -0.049196426 0.7687291 0.73087126 -1.5805343 0.17679368 3.8223853 -0.9385637 1.413282 -0.93203586 2.6352544 0.75432205 -2.6359117 -1.2260878 -1.2257524 -0.851303 -0.29686287 -1.1560419 1.405904 2.7805674 -1.7379764 -1.2395582 -1.1587557 0.32885045 2.052422 -0.35252067 0.15262479 0.30021414 0.8578239 1.1454402 1.302272 0.4472649 -3.4406924 0.09538721 0.37701565 -2.5051327 3.591273 2.8959708 -0.107932955 2.87939 1.5658091 1.3465202 -3.5462337 2.9387834 4.0858965 0.09747939 2.6736746 0.5270022 4.772905 2.5572498 -0.24938196 -0.12423706 -1.3479304 1.6196167 3.6477804 -4.3984466 -0.852805 3.460576 -2.3893611 1.0471646 1.7804658 0.6823122 -4.4061522 -0.027405977 0.31178322 1.4975572 3.2342217 2.7910278 3.8556545 -1.7250087 -2.8423285 0.77728146 -2.9741817 -1.4217857 0.29989624 -1.9550545 4.6707606 1.5735888 -3.3974912 0.12031839 2.1624985 3.469059 2.125596 0.5968591 -1.000079 -0.9171505 4.15508 2.5308983 0.6886741 -0.53009665 -0.5719595 -0.3890208 -2.3455758 -0.079044856 1.4053553 0.31356737 -0.20456153 -0.08321359 0.008902587 -0.54548264 2.1218228 2.9118187 2.3185456 -1.1351216 -0.24086528 0.9810545 2.7976823 0.17884335 -1.7118818 -0.1804919 -2.8968985 -1.0820332 2.3582058 2.484124 0.9350517 0.77813256 0.52656174 1.212515 2.0885537 3.1693852 0.47029704 -0.27346012 -0.57019895 -0.8376509 0.39440474 0.9023929 -1.2654208 1.0288697 3.3251507 0.7452246 -1.825585 0.33437085 -1.2527544 2.1247246 -1.2644281 -1.1299846 -0.90869987 1.4262867 -1.0131612 -0.023672938 0.75492257 2.0348716 -1.4563444 0.2519514 -0.8768245 0.22283006 1.4920784 -1.4882053 -1.8959471 -1.188062 0.38348588 1.2922708 -0.18247542 -0.52041554 1.4854994 -1.1230102 -0.93382883 -0.14167151 0.47845072 -0.6600071 0.9861648 0.3308431 -0.70322716 0.2596544 0.0560707 1.0056318 -0.6251275 -2.0837905 -0.0961309 0.6130494 -0.4637127 -1.4556221 -0.07350105 -0.43824184 0.63059837 -0.19955672 0.6010879 -0.463932 0.28873885 -1.8201462 -0.25689918 0.69603837 1.9228936 -0.9713762 1.9323417 1.4250561 -1.2156438 -3.0691776 -0.27486968 0.5560423 0.20173621 -1.0419393 -1.6459796 -0.22955732 0.6116597 -2.3380618 1.6142783 -0.92231095 0.7855221 -0.39176857 2.02352 -1.8629875 1.4085913 -1.4892848 -0.0035163015 -2.547853 -1.3499771 0.8684287 1.7597569 1.9320713	Acetyl dihydrogen phosphate is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-).
91826553	2.9629993 14.066665 -1.698086 1.042343 1.1503465 -16.712051 0.99098265 7.29605 12.879506 2.916107 4.0702643 -7.060644 -4.8365254 16.393097 2.3918161 -2.5558298 8.607881 -1.9001284 -24.807281 12.891335 -8.686124 -14.312064 -11.716887 -3.93852 -9.995816 0.35059172 -0.9391421 10.717244 -1.5333319 -8.240546 0.72268033 0.68491864 5.071038 9.4268055 16.359705 2.7230663 1.7897301 8.410967 -3.3191967 -3.8913088 -6.656159 6.072398 -0.325415 -6.031973 -7.778937 0.12888773 4.0051427 0.97493124 1.5136964 8.208674 11.681228 -5.066029 7.333863 4.6339 10.838534 -2.6460192 -3.5274825 -1.3663535 -8.292177 -3.188101 2.18926 -4.0094175 3.568136 8.629554 -6.0906525 1.059071 2.1182837 6.9319067 3.8584547 -3.9889016 2.3069582 5.0381174 -11.654368 3.9699259 1.2282237 -2.5596445 -14.5375 11.69591 4.3756347 6.0647616 -6.085718 -8.044057 1.2156405 3.6246386 -1.2382908 -2.420209 10.413196 2.42677 9.374744 -9.29438 -3.328277 -0.15308484 2.5970728 1.8150687 -6.072067 0.30228066 8.719847 -0.014093906 3.2460256 -2.441124 5.3037324 -0.53561425 -14.028914 -1.3533579 8.406428 0.44144487 2.3225136 -2.8287604 1.1806941 9.507043 -9.752222 -1.2349812 -0.19610544 -1.5087354 13.567439 -5.2803216 -1.2065065 -0.5149234 10.314435 7.2217464 10.401363 1.4259374 -17.523363 -3.8005645 8.307906 -16.922832 19.02635 7.6873217 -5.4473095 12.056304 5.406688 3.8952155 -14.820716 13.216393 23.89534 3.2010868 12.218444 1.7466818 13.788849 17.437122 -0.6060798 -3.4957266 -0.50295043 6.7769785 19.788616 -6.130794 -4.922003 18.452345 -13.412388 1.2967594 11.317493 2.5034328 -20.09976 0.31264323 -3.1870685 3.7615006 16.578556 10.016042 12.415695 -8.461924 -11.238087 1.882502 -17.867577 -2.1433394 4.3658657 -8.548888 24.974674 7.2068152 -10.898997 -3.619353 6.7165046 8.826102 9.645235 -4.8666744 -1.912312 -3.4502978 13.39515 8.056269 4.259541 5.814259 -5.5337534 0.87041473 -7.6336775 -1.1009519 5.9039364 -4.874153 0.83577 -3.3139815 1.4031726 -4.227192 8.1066885 6.6248336 3.9237201 0.40904176 -2.7984061 6.5730824 2.4858937 -4.4293885 -4.5738683 1.2744063 -3.586281 -7.4302664 6.7537413 11.938669 7.0001545 5.7040067 -0.13541391 -3.833921 4.473442 9.285167 5.1946936 0.98306215 -4.477167 2.1309667 -2.713826 5.7512684 0.07912134 4.516592 3.9828343 -4.931312 -4.6606736 -9.076747 -3.990594 4.7133126 -5.6432858 -10.677914 -6.321241 -2.6253254 2.8295858 -4.201806 0.95636415 5.8995442 2.3927348 1.6594782 -5.687494 -1.7109935 10.298969 -0.89615023 -6.763256 -5.3857813 0.059130132 -6.1961665 -6.23614 -2.3014133 7.75233 -1.8428391 2.3847034 -3.7689934 -1.1760479 -3.5493228 6.039858 5.612897 -0.05452776 3.742205 2.0076537 8.185803 1.146363 -14.207625 -4.357189 1.5386719 -5.406151 -2.9680312 -3.577226 0.55185026 -0.6907635 -4.1577053 4.722772 0.08003445 3.090229 -0.7148359 2.953016 2.2739718 3.1692815 -3.668667 13.478634 7.664692 0.66778946 -8.168559 1.6829085 2.944922 -0.61700374 -7.5463724 -4.8515058 2.8342059 6.592051 -11.537061 -4.242452 -5.429451 9.821817 1.1771811 -0.1665338 -7.4981833 15.9959755 -5.524409 1.2802858 -11.094508 -3.7703452 -1.0406767 2.7654426 5.999339	TDP-actinospectose is a TDP-sugar having actinospectose as the sugar component. It has a role as a bacterial metabolite. It is a TDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a TDP-actinospectose(2-).
119058141	-0.3039789 2.0274673 -0.41559938 -0.7397631 -3.6081488 -3.8067732 0.8916329 1.559738 -1.43379 2.4285288 1.6484132 -2.6590447 1.8874129 -1.7840539 0.588462 -1.7785647 1.7202789 -0.58762366 -4.7959685 3.0948083 -1.6880099 -3.4587245 -1.2441918 -4.5462275 -2.3803277 0.9520252 0.9604478 3.3130481 -1.9079944 -4.4416695 -2.8744216 -1.1771011 1.467576 3.6925604 2.3003602 3.3620813 -0.50752515 3.2482407 2.5146253 4.566079 -2.5470626 0.8498402 0.11864256 -0.39659828 -2.973713 1.8493917 1.3902137 -0.73784167 -2.6426718 0.528665 3.834897 0.9979272 0.931611 3.1788373 2.3311508 1.5678314 -0.577334 -0.37903196 0.5666511 -1.2487042 0.8111316 -2.7267451 0.50920004 3.0352995 -3.2721 2.4506702 1.7846628 0.98207617 1.3200011 0.027792603 2.9636934 3.2948864 -3.6465886 -0.28106785 -1.8085158 -1.8580806 -3.4223754 0.704188 0.89538413 2.2846622 -1.8615475 -3.0634058 -0.69083613 2.9500847 2.016998 -2.6353781 -2.1664982 1.6198479 1.6142157 -0.12429732 -0.4101317 -0.2919601 1.3324006 2.6085622 -0.8020327 0.35133597 1.8113279 -3.3587453 -1.9337375 -0.5841465 2.4924278 -0.9401601 -2.907799 -2.3917358 -1.4063138 -0.90146434 -1.6819693 0.58204454 -0.024458155 3.1212368 -0.26029977 -0.1431266 -3.1582994 -1.0401003 -0.70070976 0.25689438 0.3054167 2.1576884 0.6661254 2.7553778 0.60172635 -0.7034139 -1.337879 -2.00486 -0.09694236 -2.2215343 3.7017453 3.6155381 -1.5733333 1.3738279 2.3987677 -0.6910538 -4.0316706 2.1375725 3.2155051 0.50381905 0.34219432 -0.54532063 7.060155 0.81312966 -0.6521397 0.82528377 -0.41116288 3.1841254 4.859375 -5.729246 -3.063512 2.9954047 -0.03338085 1.0038512 0.44941443 -1.3414835 -3.272422 0.29344627 0.58819336 1.667494 4.0979643 2.435659 3.0931573 -1.0873756 -4.7078214 1.2609507 -0.40525892 -0.8686197 0.09290624 -3.6722386 6.2274637 3.6847856 -3.2617607 0.86048234 -0.21462716 1.7704687 2.48648 0.950859 0.26357055 0.3350834 5.668055 3.1685596 -1.2768815 -2.0087438 2.2206635 -2.4788556 -4.350773 0.54886186 1.3619953 1.3989872 -4.385541 0.6140661 0.7624297 0.7066194 4.374396 3.7766812 2.6187394 -1.1802025 -0.6217972 1.931108 4.9560976 0.8163186 1.619392 -0.8811813 -3.9849997 -0.3766596 1.616941 3.1778836 -1.486474 -1.87543 2.165463 -0.4026413 1.9715567 2.3087943 0.60455656 1.8996724 1.8125051 -1.3818724 5.4520226 -0.74412525 -3.6620579 -1.0860132 4.1220837 1.2620696 0.18400976 2.3573065 -2.8389192 3.1138194 -5.0813837 0.954781 -0.804554 2.646274 -1.4538969 0.77487516 1.9538792 2.8357267 -1.9738967 -0.6678391 0.020316087 -0.24940924 0.94780576 -0.31054914 -3.1539965 -1.268382 0.86141706 -0.49019492 -1.9319282 0.7486037 -0.0023797564 -3.0159338 0.20697163 -0.16070172 -3.7331464 -0.5222486 3.9266903 1.1074237 -0.14757687 1.6157024 -0.34404582 -0.19950852 2.6651676 -1.7500958 -0.08768708 -1.8249243 0.0918841 -3.6369615 -0.7534028 -1.3741837 -1.0502142 0.043334693 2.9375007 -0.64749706 2.1437962 -2.058828 -1.8506324 1.6313846 2.9887674 3.5629792 1.6383827 0.2951426 -1.3437486 -0.4895448 -1.7097361 -1.5153034 -2.7997577 1.013601 -0.063697934 -0.99579835 1.8440208 -1.407507 0.44674942 0.2624479 1.6624688 0.9950834 5.32551 -2.171818 1.5101295 -1.9954544 0.33682126 -2.015514 0.86020947 0.35149625 4.5615025 1.8937175	2-(phosphinomethylidene)succinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by a phosphinomethylidene group. It is a member of phosphinic acids and a dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(phosphinatomethylidene)succinate(3-).
122164815	-1.1281904 4.9598036 -3.0579538 -4.7534337 -4.6131954 -2.927031 -4.763555 2.1611257 -0.056068733 0.98695403 4.9481707 -6.8575945 1.1119927 6.6588187 1.0915842 -3.0968409 -0.024310827 -0.026346534 -8.990204 2.533213 -6.549747 -5.08656 -2.6290424 -3.3432214 -4.6718497 -1.5406352 -1.5484248 5.9219503 -1.6122832 -7.9401555 1.0716027 -3.792029 -0.5258455 6.893666 6.396721 4.930135 1.2918093 1.0335248 -1.607588 1.318417 -1.3397411 0.21873918 1.0043559 -6.0813594 -4.949961 -2.06778 5.6893754 0.10106672 -0.9282813 2.7185977 9.373307 -1.9799747 3.5357327 5.074758 -1.1746209 -0.12832263 2.724389 -3.7553947 -3.4703658 -0.69962376 0.94467306 -4.0381646 -0.011636488 6.032232 -5.536874 0.664586 3.3055005 5.3147073 -1.8984692 1.2033763 -3.5138419 3.9260592 -7.088271 -5.2312145 -2.9737835 0.20402198 -4.489771 5.135867 4.68733 10.498923 1.8121561 -1.071855 1.8249353 5.844689 -1.1914207 -1.8850517 2.5951138 -1.2699175 6.3671412 -2.118083 -5.088536 -3.6190114 -1.652082 0.1522384 -1.4944435 6.702171 1.3744422 3.55942 -5.5993967 -0.69973135 -2.2906702 -6.384152 -3.3785412 -1.9205039 3.3834047 -1.4714106 0.7460023 -4.074078 -3.4951782 3.5983136 -1.7502526 -5.160084 -5.9871316 -2.7072167 5.5035973 -0.76634693 3.4003537 0.4006868 3.6596568 5.7826586 3.4355896 -2.5037568 -6.881153 0.060551867 5.7508583 -6.5025525 9.963788 4.157651 3.0908465 1.3212519 7.2573705 -1.296685 -8.828274 1.2791274 6.4797025 2.6609879 -0.20780747 -1.620348 7.04857 6.6013184 -2.3129847 -1.0743104 -4.620215 2.9923632 5.314033 -7.2776594 -3.4942489 2.8823187 -4.576582 -0.35280812 1.8537554 -1.5339576 -14.534415 2.5083182 2.346848 -5.4795957 3.9645278 2.12585 1.3316485 -7.399901 0.5895906 0.67404413 -4.7142377 -2.1826966 -0.07265719 -5.3056536 8.63732 3.0834088 -3.8647013 -1.9865754 -1.3718485 1.1796806 3.706575 -0.7818633 0.5203184 -5.7908726 1.951585 3.6563497 -1.874531 -2.1443105 4.461368 -0.7360462 -2.005168 -0.4056441 3.8394237 -2.198463 -7.3274617 8.780666 -0.12565166 2.8369136 9.286026 4.619619 -2.0218258 -5.5242343 -1.6803601 -3.8442378 2.719059 -0.656356 1.2260573 0.28180376 0.107203454 -2.8269973 1.6757151 7.205539 -3.0867562 3.5500176 4.9572763 -3.5510137 6.3352222 3.7446785 1.2710718 3.814259 1.3688061 3.3489566 5.048642 2.3788455 -1.9879279 4.1359854 -0.48457587 1.4328749 3.2334526 -10.450821 -5.3285384 -2.4614322 -8.780696 -1.1700231 4.2300467 -2.6577322 -0.0038424134 -0.9522028 0.42146766 8.702925 -0.16913949 -4.352132 4.305234 -0.3042183 1.7445858 -0.05804871 4.1407537 -1.5161477 0.20296395 -1.5881215 -3.4275925 1.2439764 0.22326842 -4.0068893 2.6568415 3.728409 -4.781679 -1.7280626 5.6463566 1.8728418 2.6195924 -1.3085219 -3.022164 2.4066842 2.90493 -3.7906983 2.9741163 -3.349841 -1.1419842 -0.50919235 -6.6673727 4.2087827 -3.295523 1.0022608 0.16165794 1.1781065 3.3032355 1.8168786 2.8322933 -1.932153 1.1882074 8.830982 8.982068 -5.5506973 6.6311655 5.211784 -2.75334 -4.701006 -5.400017 -3.167244 -3.5629401 6.062317 5.9208746 -2.0774956 -2.952927 0.8118352 3.4267292 -1.683391 6.695579 2.7563708 7.195696 -5.464671 -1.8343844 -7.8417315 -0.37644714 0.90804183 0.30626896 3.739596	(R)-imazapyr-isopropylammonium is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.
122164883	3.7732491 7.6152387 -0.11989956 -5.0986505 -2.2522926 -5.7214737 -6.375273 3.433621 -5.2826843 6.4765096 6.8920875 -6.3339524 2.3095574 3.796455 0.7047858 -3.5835178 3.4788275 3.053124 -9.013445 3.2926042 -5.355783 -5.865795 -3.0217264 -9.092203 -4.412978 5.402005 3.320225 10.913272 -4.0482445 -6.376445 -1.392416 -5.498986 -1.2060395 6.2362356 9.701321 5.273837 -0.27281874 7.6346292 -3.4846628 5.526895 -1.2548654 -5.3388467 3.066446 -0.8741994 -6.8136272 0.7381607 0.42883462 -0.06632921 -2.5207598 3.3996134 8.005588 1.7327157 6.1271296 4.494467 2.0966246 -2.6309848 0.3478573 -0.9150312 -0.12789777 -2.9209754 0.7657477 -7.3992367 -1.2914447 9.11846 1.9399196 -0.10323167 1.6464965 0.7131901 2.7295654 -5.2222977 2.629323 1.2476792 -4.9842815 0.1344388 -1.636538 -0.07917797 -3.58724 7.023906 3.2067833 3.2300613 -3.6005943 -2.647277 2.9312892 6.27413 1.3890498 -2.4388673 -0.03655479 0.16645235 8.791385 -6.4015627 1.0935473 3.213283 4.358517 -1.0531837 -2.4944031 1.4891012 -0.6060811 0.18825307 -0.69243646 1.2679818 3.3408976 -0.98213595 -6.214471 -2.3096192 -2.8193996 3.9077568 -1.4839407 -0.9050721 1.7467431 5.7974586 -5.6521597 -0.5116827 -8.180401 -2.8707454 1.5850989 -0.37663382 -2.202269 3.2069862 5.8108582 7.941925 10.208886 0.344499 -2.177764 -0.645625 5.838634 -13.207603 8.220177 8.9819975 -3.632754 6.1106257 9.466274 -3.5294192 -4.9440756 1.0273211 7.9136586 -1.4293439 3.9168158 0.8558893 10.356521 3.6557715 -2.018991 0.42864805 1.0556837 6.274968 7.588089 -10.621267 -2.6327214 6.565916 -5.8645945 0.2630137 0.65897614 -2.0963748 -10.383239 1.1974049 -1.9593596 -0.29929113 3.5924475 6.2853255 9.38062 -3.1789336 -9.245715 4.8561783 -2.2510395 -5.8105445 5.4545975 -1.7794203 4.439711 6.059921 -4.932539 2.9674304 -0.08959955 6.84833 0.5169142 1.1757857 -1.2616165 0.17288578 7.9961157 4.2065926 -4.3891416 -4.7034426 2.2342453 1.7781429 -6.7784133 -0.07406293 5.993353 0.59977865 -4.2818265 0.18813898 3.5121493 5.948836 3.9230313 9.688235 0.12812828 -1.0213176 -0.5931184 3.9132557 5.2172575 3.117731 3.3054655 1.0631397 -1.4129121 -2.1169407 3.068034 3.7834406 2.5281365 -2.2979853 1.7192316 -3.7282772 3.612299 0.7525444 -0.78853315 1.9961303 4.211694 -6.6161447 2.9825683 -2.043067 -2.4008596 -4.850432 2.8275702 -3.7540896 -0.8502233 2.7699423 -4.593171 3.7451208 -11.933145 -0.08545697 -3.7450223 -0.12746376 -4.538428 2.4590278 2.1342678 1.74234 0.13128719 -4.9110994 2.8295112 -1.0674796 7.6068397 -2.765553 -3.6799273 -4.283222 -2.1427755 -2.959481 -0.07138514 -2.5919237 2.4894192 1.2956836 -1.0036923 0.6393196 -4.2544503 3.87504 7.813665 2.329863 -1.5563748 3.1676643 1.8838975 -2.5728543 9.492643 -3.8468518 -5.028756 -4.317404 2.4920382 -5.0310106 -4.277052 -2.893177 0.26400614 2.0351598 4.4423165 -3.1579306 6.138231 -1.9178709 -2.8542802 -1.3687704 0.9330516 3.9442842 1.733957 6.196645 0.9035461 0.6978595 3.363648 -4.7724695 -7.7171817 1.9978069 -2.5748544 1.3390658 6.948873 1.4009459 -0.94953984 -1.5246655 6.139925 4.763126 4.6083155 1.9255096 6.877722 -1.0327766 1.1664381 -5.6951075 3.6734345 -0.04816614 2.278969 3.7502801	Prostaglandin C2(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin C2.
440738	-2.4780118 2.0921984 -1.4356673 -0.28469503 1.1941065 -4.9403634 -3.2844322 1.673996 -1.3511121 0.19988054 2.498656 -3.6811578 1.7030697 6.0720377 3.248832 -0.55255204 2.2387938 1.5023319 -6.0384126 3.1830072 -2.837793 -2.0010164 0.64498335 -3.4809163 1.1042713 -1.0815111 -1.3014568 3.5003595 -2.407536 -1.6271915 -1.7810804 -1.2358716 2.9345448 1.546501 0.07489022 2.5948184 1.1947651 1.4310479 0.14889885 0.15530822 -0.02467414 1.2227491 0.19394699 -2.7518427 -0.045780618 -1.1580225 4.9299793 -1.3631392 0.36431062 2.476418 3.554173 0.19865882 1.9193097 2.1377637 -1.8692863 -1.0813521 -3.1240427 -3.9961953 -2.6693354 -0.09474904 -2.322162 0.40981066 -0.76458335 -0.08718197 -1.5192965 0.6582507 -1.0753047 1.1734958 -1.0638534 1.3820292 0.9102123 1.6527274 0.20264737 0.08337802 -1.23037 -1.5786055 -3.245042 3.7013588 3.6401289 5.012339 1.749098 -1.9913396 0.79185104 0.43170068 -1.3718691 -0.28173426 1.5635507 -1.1554888 3.4259577 -1.8081398 -1.0484011 -3.4309628 -0.74349606 0.3134055 0.631388 0.60622793 -0.37058955 0.0984589 -4.7704253 -0.6682344 -2.5848355 -2.5071743 -3.9739914 -1.7967454 3.983071 -0.24544841 1.2895906 -3.169503 0.32514888 0.6711186 -1.4548458 -3.5436933 -1.9731814 -0.67657137 5.1963 -2.972245 3.1437182 -0.43473655 1.7989622 3.994263 1.4214263 -0.87399334 -4.4079285 -1.4451807 5.3506413 -3.5595295 2.6799173 3.6688137 0.29075092 1.4235375 3.533795 0.04219853 -4.541875 -0.044290155 5.685583 2.9476776 -1.0896962 -3.5124564 1.0384641 5.0460362 -1.9141719 -0.9323541 -0.021147504 3.716796 6.514053 -2.4922373 -0.31372687 0.2000214 -3.747879 1.1523708 5.4011106 -1.1193898 -8.940885 0.61024994 -1.4537624 -0.0098606795 3.1905763 -0.72017914 0.10403909 -5.221829 -0.06416468 0.92358893 -1.971673 -2.3057399 4.315898 -3.3681588 5.038786 1.8973067 -1.4531902 -2.8664072 -1.5205717 0.00348901 3.8202107 -1.5024204 2.1969545 -1.7985705 1.6682365 -0.32533154 -1.908379 1.1709973 4.964808 -1.5655341 -3.4326293 -1.3748562 3.1631641 -1.9825983 -4.235727 2.1596591 -1.0390404 0.06474041 5.906478 -1.0347983 -0.15816051 -0.5199959 -4.05512 0.29319444 3.307139 -1.2008814 -1.9464725 -1.8166283 1.0275772 -6.904874 1.5704067 0.7812149 -0.41700506 1.4716163 0.61344665 -1.2355585 4.053276 2.0576694 -0.7168701 5.0475903 1.0201422 0.4189424 3.9120526 1.0320711 -1.4833966 2.435601 -1.6571107 -2.313126 0.78153646 -5.6871433 -3.3872354 -2.6640506 -4.3581333 -0.2078178 3.3369217 -2.498557 1.1813912 -2.948475 0.7416874 4.7607517 2.3243065 -1.2175134 -2.300399 -0.44749546 -0.7445584 0.6422881 1.1027713 -0.88483053 1.0780115 -3.959668 -2.8728526 -0.20950526 0.28681087 -2.2999842 2.0968962 0.85183424 -2.0526857 1.7146695 1.9894218 3.5631542 1.1527663 -0.056013435 -3.6625102 -0.008578074 2.4282134 -4.230729 1.022617 -3.483854 -0.29388636 -1.7224232 -4.4205337 2.5445156 -5.4960885 -0.45629397 -0.61877835 0.46264073 0.54661417 2.485799 2.3072295 -1.1099474 -0.32055455 6.4206014 5.902238 -2.1516666 3.50527 2.9628646 0.11036751 -1.6604669 -3.8929048 -5.163514 -3.3844416 3.9874115 2.31191 -3.07482 1.9477369 0.12573928 3.8911648 -0.22756991 0.88188696 0.9818239 4.250177 -1.9114174 1.3671999 -1.2836707 1.0642289 -1.1457195 1.24557 1.8065325	Quinoline-4,6-diol is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.
56927778	-0.4534373 5.0086703 0.03580045 -5.9423094 1.2972596 -6.3974543 -4.063428 2.7238467 -6.5080676 2.2750266 5.8616023 -5.427519 1.7205956 -1.688473 0.03837292 -3.758349 -1.1756037 -0.5540851 -6.8629193 3.640765 -6.596714 -3.2557669 -0.40242514 -6.9354496 -1.4328328 1.3373557 2.5085282 3.6737316 -2.9620645 -6.600485 -0.45081908 -3.528372 -0.064973965 4.8993382 1.4886861 4.8262973 0.9854647 4.1892853 -1.1674902 6.232616 -3.7663743 0.07470204 0.4434789 -1.7200553 -7.0931745 -1.6614343 3.096752 -0.21344766 -1.9304029 3.887184 6.326471 2.7691894 0.8388931 2.1961389 0.7915139 -1.9306668 3.124019 -1.250639 -2.1482286 -1.7085594 -1.1201712 -2.3711226 4.8118734 4.3096566 -2.0104153 3.3144474 1.7224323 0.69903046 -1.3865829 1.6341462 -0.8749802 4.685779 -5.6691875 0.693501 -2.6464896 -0.10283843 -3.0927808 1.4616055 1.7773288 6.0836687 -3.6296725 -3.463179 -1.0599363 4.045934 1.4004703 -3.2176 1.2782491 0.85869277 6.7530446 -0.29570234 -1.028178 -2.1245875 -1.1258625 4.450032 0.14666414 1.9678543 0.28075385 -0.14210212 -4.1247287 1.9244789 1.0486481 0.8846443 -2.7090802 -2.170657 0.7208888 -0.97500163 -1.1823349 -1.8523359 -0.6776968 4.0739145 -4.1457915 -5.460901 -6.356283 -0.3358928 3.61171 -2.2098844 3.0891669 3.7693236 0.40029836 4.683782 2.367325 -1.275785 -4.55744 -0.8164552 5.1406407 -7.1016808 5.9884005 6.7345333 1.1584405 2.2500155 8.716537 0.10957182 -6.3982244 5.091405 4.625194 -0.7341979 -3.2440524 -2.7612572 5.942437 0.9182808 -1.6334778 -1.7315603 0.8467428 4.1165814 9.334562 -8.370309 -1.0623 3.7228768 -5.8760023 0.82826525 5.048294 -3.3535554 -5.906422 3.6330667 -1.5741876 -0.4826042 4.171252 2.0551364 4.0613933 -6.241226 -4.442152 -1.1981903 -3.908039 -4.693809 4.041848 -3.8288665 9.52427 3.7642496 -4.0512447 -1.3214958 -2.2647076 2.856084 2.8595417 1.5800917 1.0673043 -3.808779 8.538697 4.717937 -9.563016 -8.425966 6.635732 -0.47958702 -4.073223 1.8463202 5.3669624 2.9126139 -3.9469345 1.5636524 1.3207648 3.1276362 5.485322 3.1545293 0.44043645 -3.68677 -3.4393597 -0.9915 4.158343 2.536465 0.5804153 -0.9356063 -2.4072733 -6.427314 2.4214008 4.427327 -0.3149165 -1.3747036 3.4179988 0.9402763 4.3944225 3.3648965 0.5467439 2.0589237 1.4268808 -0.30232507 2.5217052 3.0091305 -5.6368375 1.5656168 1.7397879 -1.1306453 1.460352 -0.073207885 -4.652344 0.35675055 -9.063789 1.5890331 0.2691358 1.1379119 -4.0560255 1.9815474 0.9319575 5.631582 -3.9426231 -3.4329867 1.0855451 1.5158486 1.5936565 -0.4008181 0.23533832 0.07991044 2.2342515 -0.18225828 0.17406638 -0.50443816 1.0267732 -2.5289154 0.8709732 -1.4579668 -4.761097 3.2406225 5.229485 4.5282197 1.1328803 0.77677524 -3.8608146 0.482016 5.440755 -2.5997148 1.4592794 -2.440894 0.12111564 -3.7288153 -4.2017875 0.016266778 0.12176048 -0.25906557 1.0909445 3.13801 5.0978928 -0.17554992 -0.14499445 -2.1273377 1.9173617 4.603924 7.0311146 -3.5754566 0.45796958 2.455599 -0.33140975 -0.98948187 -5.5455914 -3.0831826 -3.0370104 5.1786275 6.067157 0.21542445 3.0076778 0.8079424 3.5096245 -1.6637813 7.23413 -0.2336806 5.148879 -2.900094 -0.35219204 -6.8285756 0.9248869 1.5739231 2.0457923 3.5083504	N(2)-[(R)-2-amino-2-phenylacetyl]-N-butyl-L-alaninamide is a dipeptide consisting of N-butyl-L-alaninamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-alanine derivative.
9819306	-1.2733812 5.0893736 -3.3091116 -0.98579174 -1.8916581 -6.9871607 -8.322002 -0.09699348 0.71042883 4.2253075 6.0935717 -6.7002273 -0.30503502 14.222414 5.710108 0.8190912 6.688381 0.5380075 -12.463861 6.96809 -1.9910886 -8.511567 -6.568326 -2.1846418 -3.6520174 0.6253877 -2.381187 11.472231 -0.057781726 -4.041324 3.2821944 -4.0786843 2.7539396 5.452551 4.937596 2.3044465 -0.48229912 4.4915323 -2.6128647 -3.6753037 -4.28621 4.5665855 5.4083734 -3.3892596 2.5664306 -8.010035 5.090282 -5.4596577 -0.70972687 5.334781 7.4595957 -5.0527325 6.376445 2.1397095 0.81398463 3.420347 -5.846586 -0.0789981 -4.146078 -0.9693348 2.0570138 -2.9489207 -6.264237 7.7889776 -0.51463765 -2.7106235 2.874867 4.269542 0.68534535 -0.66283315 -0.48326102 0.16555995 -1.5890212 1.2977394 1.8981165 -2.6735914 -7.2617555 12.46501 6.973318 6.149271 -1.3261944 -2.171441 3.3717518 3.3577602 1.1099111 -4.4534526 1.9085999 -7.2861824 12.768953 -4.7012725 -1.350057 -2.4142692 -0.95181954 -0.50482297 -3.3825874 3.7941656 0.8244192 1.4570603 -3.2066529 -3.191146 0.608493 -9.03134 -8.740349 -3.1950076 8.051169 4.538693 -0.87558454 -7.8968396 0.08214259 4.5731273 -4.7450423 -0.85474044 -1.7395395 -2.2162418 9.600586 -4.2331634 -0.46249503 -0.665201 5.3126984 4.681996 2.7954252 0.8386822 -3.7406569 -0.11139798 9.1174345 -11.919736 8.563787 5.352518 -4.132357 4.549904 2.6127088 2.1856186 -8.773479 2.815602 11.145927 5.5131598 1.8803794 -0.65885544 3.805711 8.949909 -1.9903746 -0.18737882 -0.98431385 3.4267278 5.8542247 -4.729179 -3.2325747 1.6316533 -7.1367865 -0.122506425 2.9151788 -1.8636957 -11.723455 2.2379527 0.1873472 -0.38292342 6.867107 0.44938415 1.380817 -6.691352 -5.116165 1.2829175 -2.704698 -2.7524571 3.1912622 -1.8048708 10.570629 5.256687 -6.7304764 -5.7767034 0.29217768 3.325485 5.0591807 -1.57426 -0.9120455 -2.1961257 1.9395498 4.276775 -2.0730078 4.665414 -0.2930704 1.6667856 -9.267603 -3.492159 2.7362154 -1.7377526 -6.0956354 2.7372365 1.3820271 0.9585089 4.508113 -1.4813081 1.1939158 0.25331312 -1.6872467 -0.8885857 6.0876007 -2.309367 1.314015 1.8693863 3.1329274 -4.803954 1.3749683 5.7232127 3.4160748 2.059286 -0.12555844 -3.355737 3.9303057 3.538487 0.5561718 3.1166067 0.7703369 -5.0278482 3.2119415 2.9040132 0.06924164 0.7054099 -3.7936366 -1.92087 5.6384273 -9.660359 -4.4693403 -1.3087639 -5.0861216 -4.8972626 3.5122285 -2.028289 2.4445467 -2.146753 3.728788 5.2605767 6.9589295 -3.1637182 0.16244766 1.0971202 -1.8192519 1.307179 -3.5756705 -5.785108 -2.9086566 -6.856275 -7.651544 1.5400639 -0.825977 -3.909125 3.6972826 0.9426474 -5.5394316 -4.1962466 3.659712 6.101953 2.2644582 2.203007 -2.2985399 1.1516328 4.5931377 -4.7259064 -0.8957465 -4.281241 -4.8912125 -3.7592163 -4.9720335 2.2885106 -8.327334 -1.6811733 -1.2884467 0.15857781 1.3816249 4.475399 1.7665612 -4.3470106 -0.97379273 7.443719 9.57325 -4.457063 3.115538 5.0261045 -0.29870367 -1.3940232 -12.86957 -5.1258154 -5.1980286 8.965491 4.5744815 -6.1717563 -3.0782743 -0.3453418 7.795472 0.7745698 -0.54132617 -0.17339511 10.588732 -0.7865269 1.6429456 -7.699036 3.412419 -4.265103 -0.890098 7.9811435	Futoenone is a neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has a role as a plant metabolite. It is a bridged compound, a member of benzodioxoles, an organic heterotricyclic compound, an enol ether, an enone, a neolignan, a cyclic ketone and a ring assembly.
146018708	1.1015688 8.663399 -1.5685823 -8.221647 -2.6302307 -9.957084 -7.0425453 5.8243484 -6.659465 5.072581 9.503845 -7.6459174 1.8495879 4.978752 -1.0841237 -4.4090567 8.224833 1.7842288 -14.422144 7.577951 -13.403404 -5.063271 -4.8067923 -11.284274 -6.5310397 -1.2820331 5.8517723 13.886052 -6.533665 -8.280768 0.12446155 -3.5135417 2.3727632 10.40817 4.6225815 8.38119 4.3322096 4.475871 -3.3765957 7.6705465 -5.1869755 2.7957246 2.9149323 -3.8460107 -8.771748 -5.0533304 9.168003 -1.1959944 -3.5399075 7.454973 12.343793 3.2375097 5.257403 4.816895 1.6596967 1.4927354 3.563506 -1.6372283 -6.3080993 -2.3751707 2.7343059 -3.958448 5.6972036 7.1602936 -5.005515 3.2262843 5.666832 2.9681613 1.6973445 2.9201052 -2.9059358 8.607773 -8.830798 1.9655318 -1.4470861 -2.4169939 -8.0204935 6.183341 7.9971266 11.763696 -6.498368 -6.2773714 0.8124493 9.536313 3.34787 -8.614529 5.362268 1.225314 16.35987 -5.3646336 -1.4467021 -5.7732596 -1.254619 7.634824 -2.8172708 7.614488 -0.6466046 0.5125576 -6.966495 3.3135674 -0.33350515 -2.2422106 -8.401503 -4.228529 5.737493 -2.507087 -5.3131776 -4.9578705 -1.9416391 13.872589 -9.259689 -11.184546 -8.68564 -1.8776723 7.613204 -5.521551 3.728516 4.868577 4.247368 9.324789 2.0626857 -1.8743961 -9.841631 -3.5095935 11.781699 -14.735561 16.593845 12.7680435 1.0435554 10.492672 13.767319 -0.01743754 -15.226252 10.3548 12.104696 -0.3123175 -0.9606854 -1.291312 10.252995 7.653783 -4.5564365 -6.286936 1.9613804 10.917217 16.494282 -13.888639 -4.330168 10.658881 -10.78018 0.31955606 7.623038 -4.6004443 -15.583223 5.0927095 -0.40984672 -2.4900637 8.638875 3.83947 8.318435 -10.226978 -10.304699 -0.86929715 -14.989812 -8.768271 1.8712146 -8.181182 20.971992 8.172899 -8.0548525 -6.0041194 -3.993087 4.039246 9.240784 -2.7793381 2.8083184 -8.613129 11.494566 12.020949 -12.700233 -5.6604447 12.18601 -0.76826566 -6.4977736 4.0422745 9.000775 -0.012710974 -4.885183 3.5136957 2.347216 4.143466 12.514503 3.377583 3.9062457 -8.638996 -3.8495975 1.8931668 4.643984 0.39224154 0.5546249 0.13582146 -1.517401 -11.39282 4.9926534 8.359935 -0.11163902 4.1670146 3.7825809 -1.3758473 8.360944 6.814559 4.7100077 4.9085245 2.2605722 2.4284282 7.1649528 6.4799385 -7.2624865 -0.024406634 -0.83951366 0.1476258 7.2251577 -8.405183 -9.430932 -1.7599758 -13.830198 -1.7578852 3.388818 -1.1106892 -4.993205 1.8788066 -0.7107242 8.220445 -1.2877222 -2.3159761 -0.011084616 1.4816787 2.2956953 1.3305827 1.3322691 -3.0483232 3.5903437 -5.4917593 -3.539803 -3.0482497 1.8430222 -3.252491 3.55739 -0.3899278 -9.229557 4.025286 10.463975 11.824587 5.958971 2.3748415 -10.682819 2.5686219 8.891779 -9.433544 2.639731 -3.423732 -1.9447696 -4.646918 -9.125642 -0.46178555 -8.461295 -3.2102664 -0.008569717 4.101749 9.674931 1.7964158 2.2818856 -4.4748282 0.25911683 9.472256 17.219053 -7.962695 -0.9713568 2.0642157 -3.0071952 -2.8301904 -15.147359 -8.057168 -9.385858 9.313956 10.764982 -4.83001 -1.4630544 -0.9533462 11.20091 0.234617 10.3377075 -2.4124894 17.140154 -8.269897 -0.32753113 -13.510248 1.3796059 2.3766031 2.4199646 7.169649	Tert-butyl N-{1-[(1S)-1-{[(1R,2S)-1-(benzylcarbamoyl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-cyclopropylethyl]-2-oxopyridin-3-yl}carbamate is a secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-2-{3-[(tert-butoxycarbonyl)amino]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid with the primary amino group of (2R,3S)-3-amino-N-benzyl-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide. It is an inhibitor of SARS-CoV-2 main protease. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a member of pyrrolidin-2-ones, a secondary carboxamide, a pyridone, a member of cyclopropanes and a tert-butyl ester.
53262310	-1.3583572 11.4436455 4.091454 -0.87333536 0.45792022 -22.022057 2.6993747 2.111694 11.135505 3.910644 1.6103044 -7.079405 -8.771479 8.410928 3.9211812 -2.5589335 5.0964413 -6.401782 -26.231113 13.380423 -7.9548407 -14.875383 -11.667465 -6.2722206 -11.313246 2.5183673 1.442168 6.921583 0.1753484 -5.9932294 1.1812398 -1.2489898 3.4819164 9.482059 17.823935 1.8087742 -3.819121 11.065784 1.390745 0.16198722 -11.877194 3.7811444 -3.8983574 -1.0667744 -6.1446085 1.1036215 0.76073164 5.939929 -1.4733797 18.123514 9.199239 -2.0031753 8.64741 1.9352294 15.551843 -0.4878292 -3.4749553 7.863066 -4.7988896 -4.183714 2.8926845 -8.9996 3.4288862 8.89288 -6.2770844 0.886348 4.1225476 3.2450478 1.2079021 -6.0921574 1.2145777 6.868716 -10.343888 5.301067 0.040561013 -5.0394707 -16.214071 11.796443 -1.8266523 3.6983912 -7.6792154 -7.727243 -4.877408 2.5143082 3.5333765 -2.7805407 9.655161 4.653186 9.326598 -3.8907242 -1.5831168 -2.0013142 0.7728177 2.0798554 -2.0892026 -3.5596848 9.594943 1.6118848 0.7505884 -2.6703427 10.662459 1.5385938 -13.992794 -2.3549414 5.939002 2.225988 -0.4749871 2.3932323 2.3917382 5.1097226 -7.261676 2.806889 2.8027527 -1.940942 13.867669 -8.311408 -4.7989907 3.789857 9.988509 7.8581157 10.586054 3.552998 -15.884814 -2.9327962 5.1205387 -18.635187 16.808603 10.5799675 -12.013 8.181848 1.5652068 4.3697743 -12.191156 15.134473 23.199657 4.027819 7.1123595 -2.5166223 17.666563 12.276316 -7.8421497 0.52862155 3.3212318 5.361593 24.194271 -10.048036 -8.064163 17.54716 -13.227138 3.9424455 11.325641 3.5009627 -12.421743 2.9632003 -0.4993185 8.614439 19.487597 11.958729 19.849604 -5.1644144 -17.615206 1.5171977 -9.690947 -2.1255746 5.376517 -4.7423935 29.883383 6.8309693 -10.3384495 0.006626196 7.9965267 11.809491 9.16489 -3.7949646 -3.4889486 0.05040971 16.24563 11.538367 -2.2745094 -2.6794808 -8.904292 0.61924 -10.90052 0.40289414 4.1753564 -1.8323541 4.467957 -8.287368 3.815786 -1.1076556 8.048594 7.8932085 3.8791823 3.6323724 -0.54141295 8.137722 3.5343382 1.2755549 -0.15876839 0.46644032 -2.634778 -0.9942918 7.7332835 13.332531 6.0866265 -0.17203566 -2.4229975 0.83253473 1.7630533 9.963823 3.0014129 -2.5013304 -8.3230505 -3.9912562 -4.0769205 7.028666 -3.6770952 2.0778544 9.385179 -5.9347405 -4.769155 -1.8874781 -1.3232428 10.494069 -6.0386596 -10.059358 -10.570165 3.8172343 2.8337655 3.9932783 1.285967 4.4656987 0.673257 2.3477216 -3.1157389 -0.57102054 12.422309 -1.0767314 -13.4725685 -5.9095483 -3.0023668 -1.7670386 -1.2516142 -2.4802752 10.32033 1.2287103 -1.2640822 -7.21582 -1.9571755 -1.7118595 4.7483196 3.5409176 -5.8322577 5.0226383 6.1670218 7.864682 0.31149557 -16.0416 -6.131576 4.503083 -6.7282944 -6.8642874 3.165952 -0.9196005 3.5561984 -4.7679157 8.670827 2.4301486 7.918457 -4.208112 0.4061308 2.4307802 2.101318 -1.562953 16.983791 16.428589 -2.092912 -10.176201 5.214555 5.215034 2.2701766 -4.898612 -0.5284668 -0.3075943 10.59208 -9.500894 -4.1366034 -4.700915 11.435361 2.6040063 5.607486 -7.357334 16.607805 -3.838281 3.8484876 -13.2372675 -3.9862998 -2.6793911 9.755933 5.3194547	2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phospho-D-glyceric acid is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is a glycoside, a carboxyalkyl phosphate and a disaccharide derivative. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-).
86289742	-0.6342484 6.2600236 -1.6048408 -3.1328037 -0.38738894 -11.199718 -3.8523932 3.6714313 1.0814636 2.0463192 2.3514767 -5.104409 -1.0225742 7.0052376 2.8823946 -1.0298693 4.6219115 -0.4648565 -15.387199 7.684927 -6.3476887 -7.65682 -2.9192536 -6.995109 -4.481965 -0.53466487 -0.052161515 9.978214 -2.3128314 -6.3284283 -0.90588784 -2.8760836 1.7127148 5.9393907 8.509532 3.7756069 -0.4696803 8.262011 -1.7933619 2.7342238 -5.028085 2.9718766 0.7944474 -3.525453 -4.89433 -3.5740871 3.2790449 0.94110864 0.41823998 8.650739 7.1432805 -1.9148363 5.510635 2.704638 4.172944 -3.0218153 -2.1732972 -1.0572271 -4.1571584 -0.58945185 -0.9951357 -3.5233939 0.79985344 7.748573 -4.5664845 2.305475 0.8728019 2.294042 2.3738976 -2.4579928 -0.8009063 5.973641 -7.412336 2.8621404 -1.7737621 -2.322572 -10.7037525 8.019048 3.7047877 9.477265 -5.0476007 -3.5845256 0.10228014 4.5234513 0.019655943 -4.3374543 2.972662 -0.4665714 9.013747 -3.656926 -2.593398 -1.2275695 0.0708063 2.9572449 -1.0847145 0.26534623 1.5138258 -0.9499609 -3.7771091 -2.6898026 0.99910706 -2.7976851 -7.636595 -4.0887227 4.3467207 2.3708787 -1.0942533 -6.754459 -1.0058002 5.4359503 -3.468365 -3.4628844 -3.7058773 -0.46931234 8.234464 -5.5706615 2.9408476 4.344534 4.768691 7.0897884 4.8945036 0.29935092 -8.0411215 -1.7680991 6.4279923 -13.450185 11.136069 7.3026805 -4.143656 3.8449981 7.520154 -0.8866541 -11.64941 7.9366617 11.542554 3.0012996 -0.20167074 -3.8859324 8.423611 10.048986 -5.0850673 -0.5193766 -1.3360478 5.1136947 13.931953 -8.778447 -4.1109715 7.755381 -9.33696 3.450607 7.1134434 0.09898797 -13.600074 2.652689 -0.68921447 1.5137447 9.869462 4.737692 9.716032 -7.890088 -10.219146 1.1437635 -5.526386 -4.426093 2.70946 -4.97053 14.962454 7.8224835 -7.4508595 -1.0401615 1.5380877 4.8076844 4.4626946 0.38425308 0.8328445 -3.158365 8.213045 6.250556 -5.769055 -4.6228085 5.261675 -1.2704759 -7.046466 0.66499686 5.942398 -0.6280228 -6.190598 0.27971062 0.55865437 2.4369123 9.358324 4.0213184 0.55715805 -1.7678128 -3.0348952 1.2170751 5.143902 1.7078025 0.7896859 0.667884 -1.6521864 -5.2790623 4.6844683 7.2894435 1.7715329 0.7386103 2.1635315 -0.64665776 4.481177 5.6393414 0.13528171 2.5445967 -2.7431972 -3.6898155 3.4240494 2.989778 -3.246335 -0.17847735 1.8019497 -3.4537475 -0.34838527 -2.70877 -5.4251547 2.2803693 -10.140314 -1.8210077 -2.7894318 1.3156309 1.4631811 0.73973453 2.8533869 5.409044 0.3525896 -1.6758764 -1.4004977 0.95739865 6.10166 0.14961529 -4.133359 -2.525009 -0.89267063 -2.678574 -2.509976 0.3006921 2.706242 -2.859224 1.6863182 -1.0573746 -4.911092 0.07253049 5.9539223 3.9591033 -1.3898603 0.2966802 -2.0664985 2.7031643 4.521541 -9.306747 0.06652326 -1.3922802 -2.7113187 -3.1283743 -4.449852 -0.103074245 -2.776764 -0.85295016 1.6389928 -0.40640125 4.5811734 0.0746367 0.9206061 -2.1455662 2.8166478 6.2201076 11.281013 1.1809676 1.8286527 -1.0402187 -0.17836589 -1.5501842 -5.732429 -6.293168 -2.1039908 4.5744944 4.128228 -5.9825187 -0.007738501 -3.2928402 7.2621984 -0.78574777 4.8387933 -1.617311 11.730949 -4.374382 0.8808188 -9.726863 0.19908372 -1.4663577 3.3317842 5.531564	Icas#12 is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (5R)-5-hydroxyhexanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#12 and a (5R)-5-hydroxyhexanoic acid.
14349	-0.7602362 4.243582 -0.3334092 -3.9013224 0.45628023 -5.3907967 -3.9717302 2.7042327 -3.075848 2.1184015 2.5946307 -2.1445494 1.3582605 -0.15884176 0.9748725 -2.7614927 1.451976 0.60877395 -4.721643 3.005792 -3.0800622 -1.3155776 -0.8823166 -5.634099 -1.1544983 -0.20389727 1.5683986 3.8358965 -2.4123735 -4.066356 -1.5812876 -1.6963574 0.93607306 2.4781976 -0.07061347 3.9092417 2.2589953 3.2919621 0.54340845 3.28648 -3.3588743 2.3006783 1.6109256 -1.7354541 -4.287026 -2.3781526 3.026499 -0.9864274 -1.4679384 2.5163436 5.0442934 1.4053668 1.7330178 2.8623013 0.4086686 -1.3016918 0.7410478 -2.034384 -2.4564555 -0.5438982 -0.43029583 -1.1820524 0.9957055 2.6381679 -1.2949289 2.6715262 0.035054848 -0.21434313 0.79606444 2.0226507 0.2915488 3.3362217 -3.2264967 1.7492752 -1.9666724 -0.8018189 -3.3015952 2.4343975 1.20938 3.8260527 -1.1225818 -3.1844454 0.22621444 1.380423 0.06401114 -2.0209866 0.15441436 0.9969413 4.6306324 -1.0129919 -1.0809709 -2.2252355 0.38627496 3.048987 0.6545688 -0.08406019 0.46695518 -1.4193369 -3.0841115 -0.026080348 -0.09098491 -0.6746003 -2.9423707 -2.7299163 0.22696553 -0.24926177 -0.49134916 -3.138571 0.29134598 2.50563 -1.6754179 -2.9471068 -4.4360747 -1.1482427 2.4452283 -2.5067039 2.2041874 2.2501357 -0.37645206 3.0867307 1.1782103 -0.63987124 -3.2238867 -1.2713956 4.15676 -5.0879493 3.514367 4.3692575 0.8590711 1.527975 4.8282022 0.65458846 -3.6987946 3.1112943 3.8869858 1.7156669 -1.8930981 -1.850606 4.6917725 1.7538408 -1.1561207 -0.70393926 -0.010436965 3.1672535 6.956138 -7.043544 -1.1224307 2.3874032 -4.357176 1.6869208 5.65097 -3.2123613 -5.2405725 1.2355425 -1.1648812 1.0550771 3.744264 2.089301 3.556531 -4.305229 -5.436584 -0.4144383 -2.9936347 -2.740148 2.232227 -2.873573 8.707595 2.5644643 -3.691603 -0.54592323 0.017379887 -0.193631 4.396404 0.91617143 1.8554975 -2.775833 5.4665384 2.5273278 -5.758887 -2.7953584 5.5972896 -0.8332219 -3.8929398 1.152024 3.340135 1.9243691 -3.6579006 1.5939595 -0.93830127 1.4231954 5.1620955 0.3145728 0.63121045 -2.560187 -2.5624514 -0.72413164 3.4803703 1.9050938 0.69281626 -0.67789435 -3.1145632 -4.7238 0.6922755 3.8896408 -1.0242785 -0.68654025 2.1436062 0.80863404 3.6524718 3.2482347 -0.016213045 3.047788 1.4806828 -1.0037836 3.4191227 1.1283852 -4.8934784 0.044156283 2.0126946 -0.5630209 1.3256314 -1.5461949 -4.4852095 0.8387903 -5.7984614 1.0495129 2.9345078 1.7972054 -2.3419676 -0.5647632 0.82401764 4.227846 -1.7050829 -2.0558772 -0.9102817 1.2158062 1.0734055 -0.029844463 -0.66034895 0.26540166 1.4141161 -1.1086314 -1.7718192 0.16334644 0.36724502 -3.528005 1.5086554 -0.6641434 -3.4457378 1.5064607 3.529135 3.2416587 0.87096524 -1.3521212 -2.704577 -0.32737336 3.7223587 -3.1265209 0.46906397 -3.058327 0.091588125 -3.1846132 -3.0422125 0.022872785 -2.5470464 -1.0639101 -0.9451702 1.4704375 1.2393734 0.7195115 -0.47465006 0.13576037 3.1979802 4.8181343 6.1149325 -1.9146825 -0.52839094 0.9855057 -0.98004174 0.032034755 -4.658287 -2.7105384 -1.785003 2.5550587 3.4248307 -0.56859773 3.312623 -0.5823436 3.4322064 -1.101044 4.694497 -0.3116262 4.6882763 -0.96720636 1.3132809 -3.7532957 1.0486226 0.17497936 1.8853705 3.7816496	N-benzyloxycarbonylglycine is a derivative of glycine having a benzyloxycarbonyl protecting group attached to the nitrogen. It is a conjugate acid of a N-benzyloxycarbonylglycinate.
4443939	-1.0184596 2.9518552 -2.5860152 0.7398365 -1.7215451 -1.468775 -0.07447368 1.0419476 0.5163808 0.251207 -1.3716207 -3.2438397 -0.23560116 0.43437055 -2.4427874 -1.6516178 0.32007164 2.0205388 -3.100187 0.11004918 -2.538641 -2.959384 -1.4408461 -2.7682555 -1.8289564 2.6664107 0.8932099 2.0477977 -1.7843773 -3.44001 -2.491121 -2.9390516 1.6957545 3.80729 2.1587312 1.376277 -2.0009987 0.84055996 -1.3168691 2.5110197 1.1551268 -0.24443156 -0.56657135 -1.2001256 -3.783591 -0.3375487 -0.49189067 2.6222656 -0.042252995 0.66313314 1.873923 -0.2522649 1.6714962 3.4577072 0.30813983 -0.49981648 1.1607281 -1.8783371 -0.52261317 -0.0075612515 0.2350898 0.44349903 0.15059179 1.4974896 -1.6236573 -0.6859702 2.6909463 3.4636974 1.2023046 -1.5321261 0.9921411 2.7566903 -2.8051512 -2.985378 0.0072338283 -3.0724547 -2.8395977 2.2591577 2.4551065 3.3061366 0.76377755 -4.5644903 0.67391676 3.4601052 0.23045617 0.5112225 0.88974255 1.8791811 1.8943009 -2.463818 -1.0033054 0.9647537 0.5159714 1.0381924 -2.8569763 2.5832598 1.1895467 -0.50479716 -1.0198859 -0.726598 -0.87986314 -1.6643374 -3.9989161 -1.3852082 2.2397325 -0.18679781 1.1200968 -2.3007708 -0.021313135 4.6680665 -1.823821 -1.9931726 -3.898209 -0.32013977 2.6098382 0.10828619 2.5864623 -1.2374039 1.7669908 3.2170908 3.010206 -1.6040845 -5.045053 -2.725228 2.938496 -4.123853 5.8436294 1.5447305 1.2081965 4.1319036 4.090933 -3.804987 -2.5285 1.6703699 5.5813303 1.0037404 2.7531571 -0.03630458 4.510303 3.5888145 -0.49818695 -1.792529 -0.44701815 4.5175533 4.5260606 -1.1247698 -1.257544 3.2231205 -1.28066 -0.22934201 0.7011653 1.0614654 -7.5427165 -1.089543 0.1218833 -1.3468096 5.9142814 1.3867809 2.818123 -3.0959978 -3.643618 2.1848876 -4.930686 -1.4890014 1.9724563 -3.3757682 3.6516843 2.9581761 -3.39228 -1.3652966 -1.1790318 2.090974 2.481051 -1.3118044 -0.028303184 -2.1355302 2.1483762 4.3973484 0.08299515 0.06922133 0.7963837 -0.7877578 -2.298715 -1.5621783 2.5340037 -2.638631 -1.3664006 3.473348 3.2422018 0.5028335 4.0527506 4.830273 1.0493048 -0.47499636 -3.0845416 1.8163925 2.2494295 1.4992536 -0.2594037 -0.9490732 -3.09634 -3.292296 2.4457462 4.71607 -0.25265947 0.24950683 1.2044054 -1.5623085 0.97963375 0.9456191 1.395851 1.7014408 2.2772298 -1.6795397 4.2396746 -0.5258543 -1.3909386 -1.5197726 -0.63809395 -0.0287572 2.0075216 -3.3686137 -2.499838 0.61703837 -5.8980923 -2.518855 0.99331284 -1.2638555 -1.8080395 -1.4759277 -0.34769186 1.6756492 -0.22804293 -1.5279291 0.12619738 -0.56540614 4.052059 -0.6580448 1.2800088 -0.6150621 2.1804633 -2.6057389 -2.42397 0.046786845 0.5236494 -3.0924098 1.4512463 1.13463 0.06880373 0.63971704 6.0017786 1.4628627 -2.9680703 1.8070844 -1.6257815 1.9327455 4.218857 -3.4136071 -0.80976343 -2.68963 0.49241072 -3.9411137 -3.2067962 0.52874583 -2.1899354 0.7694099 0.25231493 -0.12978414 2.6097534 -0.6174249 -0.51003134 -0.09060155 1.449854 3.8563085 1.5042562 -0.54006267 2.070701 0.021181375 -1.5326862 -3.4064245 -4.6497955 -1.5210427 -1.8684176 -0.005838424 4.238184 -2.2287447 -1.2931342 0.63772815 4.348741 -0.045603216 2.1592696 -1.185261 4.524747 -0.76908237 0.61586785 -2.3175886 2.6824968 -1.2941031 1.5812104 1.9720232	Hydantoin-5-propionate is a monocarboxylic acid anion that is the conjugate base of hydantoin-5-propionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a mouse metabolite. It is a conjugate base of a hydantoin-5-propionic acid.
11967250	3.1790848 11.566758 6.318987 -10.241176 3.2550762 -21.4071 -2.7350788 8.969523 1.8403127 7.8694463 6.39863 -15.941307 -5.31164 0.32442245 0.8613086 -9.242469 2.58864 2.6272821 -31.119034 6.88822 -11.38778 -15.700943 -6.927669 -22.312538 -10.812268 12.575829 2.0707593 16.396564 -7.879899 -11.322793 3.1168277 -8.892935 1.0675033 15.284816 22.841211 6.577556 -11.985633 29.194275 -1.0601735 11.332052 -12.952303 -9.84853 -1.7511655 -2.2697153 -16.982265 -1.415307 -5.3214765 10.953118 -0.96874857 26.163357 15.585398 2.6535923 15.437612 8.906835 18.04349 -10.352566 -1.0097806 3.530872 -2.1851385 -4.9290776 -0.64311767 -22.043985 0.6727529 23.019436 4.9209094 0.6815711 0.75306565 0.5467211 5.1918554 -8.784822 -1.0430746 0.35878095 -13.209937 13.428341 -2.1882544 -4.826921 -14.455224 18.20546 -0.314986 3.9082055 -16.312296 -8.102646 -3.1206279 12.36729 6.9230347 -1.4875708 12.064261 6.4691124 22.906597 -12.420275 3.8738065 10.236921 7.8881917 0.3570846 0.5634779 -7.101018 10.139403 2.121302 8.885432 7.7422895 14.435375 6.0046816 -17.942371 -0.6892586 -7.220423 12.937955 3.560681 1.7402109 6.6000113 16.857138 -11.211157 14.738235 -6.8188205 -4.2542076 12.80685 -7.7380896 -4.948457 9.506322 17.401794 19.424648 24.333017 7.9186473 -19.515465 -4.4994836 9.526288 -36.46734 22.063377 19.971262 -5.9872394 15.298844 17.16635 -8.404573 -14.104008 18.851494 26.997602 1.0680342 11.960338 2.3401608 29.2298 10.069732 -17.312252 2.6544547 2.6148143 9.238494 33.39931 -26.984814 -14.052627 27.598818 -21.595667 5.0142345 12.51734 3.4432313 -16.763569 6.3556027 -9.147825 11.306343 23.316383 23.693926 37.119255 -3.9429185 -29.444698 4.4475183 -14.962873 -11.527595 15.275334 0.17318927 31.15566 20.697094 -15.523145 11.026136 12.9302025 22.167812 2.837021 0.48529303 -6.689307 0.02739276 28.413704 16.858578 -20.821867 -20.441708 -5.793981 3.6563756 -14.844352 2.271464 11.718732 3.0498114 -0.9165765 -5.4183335 10.494621 12.740518 8.048322 23.205784 -2.9509647 5.494683 -0.38483998 6.9514246 3.0914454 11.584914 9.04878 5.229441 -10.148131 -3.0909774 9.903912 16.299643 6.7935247 -12.613373 -0.38512364 2.2847269 -0.1879136 9.355216 -5.1864357 -4.100046 2.0980885 -18.2116 -3.5234647 4.338211 -12.838881 -2.7925885 16.961487 -10.309159 -7.4976726 7.4997973 -8.794919 14.521963 -29.604086 -3.9473705 -15.081099 2.8229809 -5.243601 14.283287 1.3919995 4.7763023 -5.972402 -5.934858 -1.2816418 3.5880597 27.106562 0.22897197 -17.137873 -2.1292276 -5.098086 -6.3959913 4.697327 -4.544972 10.868152 6.699101 5.7698927 -9.586905 -8.161026 8.891781 11.051076 0.22915375 -8.888263 5.645463 7.987914 3.1099992 7.625597 -22.585232 -15.6483135 -3.9465377 -3.612783 -13.654182 2.019013 -8.137404 10.307878 -4.214836 5.082151 -7.226989 18.411093 -5.6170425 -7.1792965 -6.130667 3.567751 5.179363 11.942493 26.500246 -8.092432 -12.516371 16.728933 -2.277391 -8.060596 -4.9609714 -4.0441895 -3.9287086 19.426876 -0.32285184 -1.0812021 -6.2405634 18.310616 11.139185 16.087845 0.17353052 22.499197 0.30857155 9.217015 -21.94928 8.028349 -4.9433494 12.534565 11.321313	2,3-dipalmitoyl-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
6537197	-3.9460533 4.4860206 0.7628147 -0.067841835 1.5933774 -14.9620285 -2.136005 0.4138149 2.4430406 5.605054 1.7997768 -6.887806 -3.6300418 7.1537676 6.7978024 -3.5758104 2.4587295 -4.5237713 -17.445913 8.83592 -6.9284887 -6.7093225 -5.408575 -7.17143 -3.0797253 0.36855206 -0.14627618 6.170736 -4.457384 -5.9160523 -3.5864384 -1.2739856 1.9235188 6.77213 6.8741846 3.7144752 -3.5976064 7.3561654 0.6500545 1.0135356 -6.793414 1.9045526 2.3314383 4.398531 -5.8198104 -2.1405473 5.349359 0.15299606 -2.8014784 12.626436 6.423786 1.0347052 8.653324 3.0715513 6.0461016 0.91040456 -6.0982533 2.4654424 -3.3276002 -1.7590183 2.656161 -6.1626105 -0.076300085 4.2907977 -5.6668797 1.7270995 -0.4872312 1.281622 -1.8647137 -1.0375439 1.8160868 3.0465622 -4.673794 1.8891318 -1.3956724 -5.1114635 -11.079524 8.542158 1.3578113 5.995039 -0.9703757 -5.3604445 -1.1844289 3.514323 -0.3214856 -1.4071014 3.5151334 1.4108866 6.2036033 -1.4483149 -0.5089327 -2.9633462 -1.7112802 3.511383 1.4491559 -2.54972 5.720681 -0.42134938 -3.4767938 -0.789613 -0.58059746 1.2563958 -9.558353 -0.13568318 6.650956 1.782888 -0.308766 -0.80989635 3.016374 3.1685622 -7.99799 1.0337687 -0.94439304 -3.8306148 6.938045 -5.2079773 1.7195716 3.5023544 3.8696244 8.583008 6.1098375 1.0961183 -8.445296 -5.0532784 7.9572067 -10.891602 10.221577 5.1976295 -4.086573 5.196472 4.0582957 1.2996122 -6.0197606 9.765101 9.64481 1.0711988 1.9474479 -5.2521415 6.61448 6.9184327 -7.6410832 1.2261591 2.4429984 3.2190242 19.533052 -4.10378 -5.5683055 7.782689 -8.777496 2.6073065 10.206899 -4.2889514 -6.6548433 1.2737248 -0.4419477 4.1840286 8.46254 3.6610925 10.962356 -4.719589 -10.089603 0.5707809 -7.148619 0.13612604 4.6152 -2.4119353 18.923712 4.7234516 -5.4904056 -2.0813475 4.7174573 5.66541 7.5386705 -0.7725778 -0.20050803 0.61519945 11.232898 7.7483134 -4.849302 -3.2878747 -0.21846893 4.0255394 -5.8645267 -0.84105855 3.3609087 1.1099049 -1.7830715 -3.6359718 2.053919 -0.16207616 8.552681 3.1766884 2.3576825 2.2415626 -3.2772408 2.3700037 2.9683042 2.2380629 1.0183904 -1.213142 -1.9626079 -9.039061 5.833187 7.941012 3.419112 0.3469633 -0.8715263 -1.4996561 4.3907175 6.130438 -1.2540555 2.6777856 -2.607773 -0.62162036 0.74156415 6.253185 -3.9664154 1.1528802 1.7740514 -6.717906 -2.5503507 -4.704658 -2.9741282 3.9902263 -7.4908457 -4.9443727 -1.232172 1.8568968 2.7508087 1.5841293 2.9357095 6.9836316 2.7178802 1.834012 -3.4685361 -0.30754948 5.2954855 -0.42911515 -8.378123 -3.6006105 -0.524813 -5.4708357 -0.7004039 -0.8921286 1.9409119 0.2864414 4.864848 -7.204404 -4.3722196 0.78365874 1.9176743 6.684601 -0.9935404 1.357158 0.28183645 3.9164066 2.9430475 -10.407862 -3.8298738 -1.4629085 -2.5622828 -5.373087 -2.1469948 -0.35533047 -3.1981063 -5.2168255 3.1861472 4.6116524 5.2927628 4.3850594 -0.16786118 -2.5664175 1.0169088 9.738492 13.560714 2.8878725 1.7681893 -1.0794181 4.018801 -1.0247531 -5.6094584 -6.0103617 -3.7006614 4.389577 10.471144 -7.011039 3.1336951 -1.8635988 11.133218 3.8238828 7.6374183 -3.7209406 11.907919 -2.1300883 2.419825 -7.468638 0.15542054 -0.05034741 7.5493603 3.595571	Glucotropeolin is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It derives from a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-).
588625	-3.3713422 8.315926 -1.437706 -7.531363 2.56697 -11.948989 -9.472896 5.8425217 -9.73049 3.4941652 7.780581 -5.750898 2.2416291 4.307387 5.618587 -4.3449373 2.332516 1.5058466 -9.912888 5.831829 -8.637211 -1.2440484 0.40106112 -9.175618 2.1822836 -1.6110599 -0.34264088 8.038038 -3.5871487 -8.562688 -3.1430476 -4.141592 3.1999874 2.767818 -3.0543993 7.136657 5.6548424 2.7132359 0.3497699 4.3357306 -5.4871974 4.2280116 3.7499886 -4.710421 -6.151068 -4.64297 10.866602 -4.2933073 -4.147141 4.9578032 11.110514 2.2664163 3.3777614 4.050938 -2.4904184 -3.5126948 -2.5623915 -6.209879 -7.6811066 1.3672249 -0.010481976 0.6947484 1.5669881 1.0916566 -3.5169415 6.0860715 -1.3060253 -0.7554279 -2.1511226 3.6674166 -0.71912956 6.493428 -4.83536 2.8461382 -4.2616377 -0.10886297 -5.1493893 4.6559467 5.197785 10.557801 1.1631676 -4.993196 1.4106749 0.7418456 -2.5647829 -3.0762575 3.1977115 -3.4151971 8.751333 -0.43902624 -1.1896495 -9.70562 -2.2316449 4.1079445 1.5594666 1.0581782 -0.80659807 -1.0036322 -12.872293 0.26765776 -5.234046 -2.3136292 -5.947988 -5.1899176 4.5004115 -0.5822874 0.24013509 -8.06745 2.611366 2.8686633 -4.5810976 -8.946197 -7.66009 -1.9410392 7.6395764 -5.5768175 7.0797477 3.8938684 0.12776726 7.7376037 0.56950825 -3.1821213 -6.030805 -1.5599084 14.035719 -9.435615 6.011164 11.191214 1.978577 0.4727259 10.644628 2.1298268 -10.925811 4.2869434 7.0613174 3.4312847 -7.2748604 -10.761019 0.53636175 5.056536 -1.9768738 -1.5451541 1.067186 6.6868668 15.458087 -9.85501 -0.66643494 1.4142689 -9.927248 2.462483 15.541995 -9.723417 -15.222141 3.6780894 -2.7639313 -1.2679701 3.5064144 -2.0196013 2.1495228 -12.135008 -3.246759 -2.6545887 -6.0948405 -5.235901 7.8167686 -5.1809707 15.7749195 4.666069 -5.372224 -6.1193595 -2.6094148 -3.3078868 8.286728 -0.09410711 6.2911844 -7.747511 8.757659 1.1359587 -13.422931 -5.184993 15.224246 -0.65370375 -7.8310676 1.5953205 6.4707136 3.7325776 -11.266285 4.599243 -3.9699874 1.865942 12.433546 -4.083717 -0.59745556 -5.9607816 -9.077207 -3.795557 6.0648904 2.1822603 -1.2679675 -2.4511428 -0.43127576 -16.722252 2.1852489 4.806431 0.17385392 1.282237 4.383491 -1.552843 10.22539 6.0650315 -0.7407009 10.858349 2.5034044 2.0669508 7.763459 3.0066228 -7.9339457 4.015795 -0.28501606 -4.0806966 4.865687 -9.982703 -10.8323 -5.084483 -10.9344225 3.5672915 9.481706 -1.9381938 -0.6977222 -2.5968218 1.694365 13.144423 0.80083257 -3.7294354 -3.3664513 0.9218954 -4.1767993 0.58085346 2.8467042 -0.6615907 1.9319999 -5.3678617 -5.083248 -0.6799247 -1.7993859 -5.1705112 4.7905955 -0.7663243 -9.160911 5.8547544 4.3903255 11.129131 6.5512543 -1.7513639 -8.753956 1.0465705 8.203258 -4.097015 2.0165758 -9.379528 -1.9322844 -4.383701 -7.825208 4.863972 -8.652783 -2.3185363 -3.6141658 3.767394 2.7117474 5.54028 2.5511994 -2.469065 3.5608375 12.672321 15.443878 -8.386595 3.7576606 9.593282 -0.9183971 0.2934785 -11.227593 -10.565215 -6.5998025 12.041614 6.275077 -2.5123103 8.066637 -1.6003089 6.543871 -2.8096669 5.9510527 1.697701 8.395613 -4.1830034 2.274899 -5.8291187 2.7551217 0.52515304 1.6961833 6.4354653	N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide is a member of the class of N-(2-naphthyl)carboxamides that is N-(naphthalen-2-yl)-3-phenylpropanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and a phenylalanine derivative.
6337030	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Tin-117 atom is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2.
10581718	-2.4022262 10.722355 -6.923281 -5.743367 -13.5154705 -17.333424 -10.086763 -0.5589477 10.449608 10.390863 11.759498 -6.727416 -3.066885 18.076075 2.871914 -4.744545 20.235704 -2.355387 -32.305286 9.357228 -1.5591805 -24.996822 -16.058607 -0.742179 -14.273077 -6.714609 -0.35877657 24.630754 3.0769687 -15.14256 7.881802 -9.409772 -1.627711 13.164366 22.047335 2.0404325 -2.2197342 14.638399 -0.71667176 -3.5973918 -9.2644 17.226881 10.319942 -13.96625 -5.451103 -17.841978 3.6870418 0.45743215 0.54728216 17.452406 20.213266 -9.191748 13.192552 6.3474603 8.857249 8.367386 -9.564005 3.3996563 -9.149459 -0.6765003 8.280932 -8.286407 -5.090231 24.985708 -12.745338 3.3508606 16.68057 10.445269 8.707366 -1.4154437 -9.151718 5.1175013 -16.538673 1.7379223 5.018829 -4.0089793 -22.648048 26.401049 8.543829 18.370892 -12.148521 -5.461094 4.001348 16.573997 3.5554824 -11.855294 7.872036 -10.452261 26.699238 -11.514029 -4.229725 -0.41423863 -5.631781 4.4082274 -12.907743 4.9476 8.908604 7.629193 -0.9922373 -11.323317 5.1802053 -19.330069 -19.669857 -5.223146 13.399419 8.184115 -2.9350407 -20.902475 -4.8448253 12.783548 -10.275836 -0.8229937 -4.791566 -8.174533 23.013264 -10.39816 -0.113472566 5.9656386 13.933175 13.803387 3.363968 2.5157454 -7.618313 -5.352651 17.787508 -31.03925 29.369644 11.5403805 -5.0829268 19.684385 8.904968 6.5163536 -25.37171 18.974382 32.86437 9.8019905 6.9515805 1.9176714 22.583223 25.983082 -4.2097735 -5.9133234 -9.135165 7.9056354 15.266352 -17.574316 -9.240822 13.542862 -19.380142 -7.061284 3.0712333 1.0064578 -29.217676 8.086339 5.007558 -4.7845297 19.94749 6.7339168 18.815067 -19.478708 -22.24234 5.129086 -10.595872 -9.97108 -2.3199828 -5.381574 35.87722 18.644922 -26.844221 -6.893531 7.869369 19.14129 10.010363 8.099262 -11.153579 -9.821827 8.958292 20.907951 -6.023851 2.1957712 -4.74976 0.8807099 -23.541088 -1.2059098 2.6909416 -5.1349206 -12.629881 10.15931 5.5375075 -0.1292528 14.887188 7.6685505 6.8428435 -0.054124057 6.868482 -3.8434944 20.286661 0.019559473 1.6590278 8.9173155 -2.6255858 -7.1787033 5.6353116 25.339106 4.8158345 6.7963734 10.431475 0.2910279 10.310968 11.908327 4.933834 -3.656901 -0.02340427 -14.757277 3.6689243 10.983556 0.70253146 -0.6780088 1.1068987 4.8908906 4.8054724 -12.465327 -12.545179 6.1709785 -9.674883 -8.778811 -1.0911641 3.811069 3.5667226 2.0128045 7.514778 7.3862677 5.347247 -2.925828 -1.5578448 6.259862 4.953235 -1.592116 -12.066624 -12.690642 -6.499518 -4.421051 -16.507744 2.6974792 0.596325 -10.083223 4.6508965 3.2845976 -12.0328865 -13.675291 14.212893 6.9558334 -6.2943044 4.125882 -2.417838 9.93333 6.7775345 -11.832775 0.6658844 0.3447854 -11.827206 -7.3726506 -6.1798816 0.18447702 -12.609062 -3.59798 -3.879039 2.757206 11.122697 1.0518802 1.8178619 -11.625672 3.628858 18.086792 18.158642 -3.8950026 -1.4034827 1.1556283 -3.510088 -3.1465912 -29.807337 -7.355272 -6.478346 16.74167 6.748503 -13.459883 -8.668914 -6.2531962 19.07439 3.550293 10.805278 -6.706833 29.745867 -0.97713226 -2.7513912 -30.610155 4.236096 -8.733818 1.2287219 19.682821	Triptonine A is a sesquiterpene alkaloid with anti-HIV activity isolated from Tripterygium hypoglaucum. It has a role as an anti-HIV agent and a plant metabolite. It is a terpene lactone, a sesquiterpene alkaloid, a macrocyclic lactone, an acetate ester, a member of pyridines and a methyl ester.
6451027	2.885521 6.4744887 -2.7953534 -2.6512015 -4.204195 -5.9971714 -7.1111097 0.24179879 -0.30996534 5.1266756 8.467853 -5.6418324 1.3526013 9.374866 2.7340739 -2.7637777 7.760611 1.1813153 -11.086484 3.586879 -0.66730714 -8.093349 -4.6047173 -1.3389099 -5.401491 -1.676183 1.7992674 9.539354 -1.424067 -4.4456286 -0.03609091 -1.9307647 0.24660313 3.8875458 8.038313 3.7733095 0.7634564 1.8484144 -0.53547364 -0.74693567 -1.0444865 0.6999479 4.090681 -3.2121885 0.10412183 -0.68670607 1.47163 -2.6975508 -1.5037239 -0.07223037 5.666501 -1.3077729 2.2746522 2.0510776 -1.4249083 3.1688623 -4.149766 1.2314231 0.24140109 -1.8934915 2.9248033 -2.9220402 -4.8403077 5.246459 -0.27611452 -0.096159354 3.7325528 4.9809723 0.69148886 -3.0345953 1.6544175 -0.4915381 -4.2801604 -0.645766 1.8013024 -1.9637346 -5.2457805 10.158174 5.1691566 6.025388 -0.84627277 -0.7767096 0.8227245 7.321382 -0.15313102 -3.446169 -0.5107941 -4.0880103 10.19655 -5.0323806 1.0489303 -1.3584465 1.1354995 -1.6388896 -4.538503 2.9331408 -0.026037749 2.1571176 -3.92944 -0.069801025 2.2214122 -7.096486 -7.4526296 -1.7287676 4.796916 4.073964 -1.2659105 -2.6043823 -0.38300425 2.2607286 -3.857407 0.61639464 -1.543559 -4.4118075 5.226905 -1.8043393 -4.1912055 1.0991411 3.6879108 6.5851436 3.8321524 -1.1278154 0.3320952 0.3381959 5.2344255 -9.432963 6.670347 3.8321004 -3.1431084 4.5596337 2.0881605 0.38238657 -5.3560567 0.42952475 9.215918 1.3690529 2.6221437 0.18187915 4.9940634 7.1759653 -0.6381832 0.6646809 -0.6073243 2.077815 2.583727 -5.8791428 -5.0376897 2.7149105 -3.4826832 -3.8874028 -1.0468879 -2.405591 -8.256616 3.6426153 2.1608877 -2.6065512 1.3427004 2.972183 3.133718 -3.0637767 -3.2706723 4.860899 -0.23284039 -2.372715 1.3231728 -0.55472785 7.1087213 4.3683076 -3.7140489 -2.863144 -0.89100134 6.499326 1.8709115 0.5865606 -3.5465527 0.48513 3.2237453 2.4883013 -0.51284575 3.397367 -0.36860546 0.53838885 -9.381644 -4.3582635 1.0644668 -0.15000993 -6.9473 2.47408 0.31097275 0.9159404 4.078427 4.3733306 2.3956316 -2.6441903 2.7441518 1.9339124 8.2417345 -2.2066803 2.2563007 2.8347008 2.7896695 -1.1248832 -0.075118385 3.202486 2.2119246 1.7495121 2.8321848 -4.971354 4.9536166 0.8050509 1.1545163 3.5892441 2.2461028 -4.142568 3.3080153 -0.7786697 1.533219 -2.2552185 -0.8274601 0.31007087 1.7100167 -1.4132856 -2.041576 -0.17430893 -2.1022654 -1.794794 0.61993706 -1.9433925 2.3025272 -0.13637814 2.7565956 3.0211806 5.9716997 -2.2617755 1.1085027 -0.84536105 -2.0361824 -1.8957608 -2.6113186 -7.4093304 -4.8920364 -3.3963277 -5.0766487 0.6444647 -2.1245587 -0.30427438 -0.32519302 2.1088865 -2.8879626 -1.3508803 2.7948897 2.482423 -0.45573455 1.2247932 -0.6161746 -0.49660888 4.2185197 0.7548902 -0.3243809 -2.8277822 -1.2089725 -4.1921763 -4.3143225 0.8995019 -4.136237 -0.08934314 4.5614805 0.87503225 2.1727638 0.15299726 1.3231179 -3.0846233 -1.1890707 6.308266 2.1455383 1.093699 0.7950774 6.2568855 -0.42417553 -3.9199085 -10.2534685 1.3051553 -2.664332 5.6186023 2.1429818 -1.2231432 -4.1857066 1.2006011 5.735354 4.590585 1.4605163 1.6225389 5.447545 1.4287779 -0.598229 -4.5305 2.648446 0.5252908 1.3957915 4.6479335	Harziphilone is a member of the class of isochromanes that is 1,5,6,7-tetrahydro-8H-isochromen-8-one substituted by hydroxy groups at positions 6 and 7, a methyl group at position 7 and a penta-1,3-dien-1-yl moiety at position 3. Isolated from the fermentation broth of Trichoderma harzianum, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a member of isochromanes, an enone, a diol, an aromatic ketone and a tertiary alpha-hydroxy ketone.
25164038	3.3991554 4.2109814 -3.0947742 -1.6043552 -2.8123116 -1.160103 -6.6505156 3.5658145 -1.664017 1.7319561 5.14804 -6.484274 -1.6389902 12.088527 1.650523 0.10154215 8.574198 2.0474052 -6.3342624 3.5916944 -5.829654 -0.13538593 -4.4020286 -4.459475 -0.3030857 0.56526244 -1.2300938 10.436725 -2.036418 -0.77354825 0.74077934 -0.9066163 3.6547794 4.7296495 3.4997551 0.5973798 1.89524 2.113108 -0.8066043 -2.5809731 -3.1408517 -1.5858381 2.993695 -4.796791 0.9710624 -0.8376591 5.8884645 -4.501084 0.09366589 2.0974903 3.3131359 -0.99846494 1.6632032 3.0334263 -2.4472265 2.272997 -3.9388788 -1.9406984 -3.5520341 -1.3086517 0.49773806 -1.3966975 -2.84519 2.2108774 1.3585593 0.40605733 0.041776866 2.4586487 1.3180752 1.7072077 0.9695293 -0.6187228 0.4655839 -2.3462267 0.50483334 -2.4591765 -0.56913304 11.003379 9.33144 6.0733256 -2.205969 -5.309939 -0.18640293 3.8739576 2.5906782 -3.7188458 0.19980611 -1.9838847 12.019853 -5.492667 0.1076084 -4.5127306 -2.987616 -1.38303 -2.1972542 5.295754 -2.80245 -0.7824621 -3.495669 1.707089 -0.46518725 -7.9112616 -6.850994 -2.0298676 3.2157528 1.6954767 -0.33503753 -2.8820426 0.24001616 2.563739 -3.2554607 -0.29734394 0.012511827 0.5123656 8.045194 -4.417564 -0.6638583 -1.4334081 5.541246 7.339998 2.4857497 -0.2251899 -5.011917 -1.000406 6.6701393 -6.320265 6.3584614 4.8073673 -0.7763651 5.61124 3.84275 0.36490017 -11.092486 4.2660766 10.127821 3.4325976 1.5003071 -0.9911648 2.264051 6.979418 -2.7852705 -2.0228837 0.87804717 6.6368637 3.3202283 -1.8984234 -4.3703213 4.850025 -4.3751807 0.1406956 1.8804837 -1.8882502 -8.209574 0.47409248 -3.0595286 -0.97240126 3.8566837 0.9961299 0.6808456 -3.7837572 -1.788427 -0.8911463 -6.870364 -5.1551347 1.0486845 -5.5388837 5.550258 3.8921149 -0.8725481 -2.8173473 -3.2502522 0.7362328 5.0178866 -3.601098 1.051073 -0.603708 -1.0066584 1.144794 -2.8644006 3.218944 5.3349767 -0.5007498 -3.504319 -0.60427314 3.9783137 -1.5844604 -2.17353 3.3708625 -0.9352647 2.5850003 5.842267 -0.4478389 2.6077642 -0.69653857 -5.8454833 -0.13186343 1.3104906 -2.491754 -1.8817757 -0.0075022317 4.731764 -3.9215624 2.861919 1.619884 1.0695074 3.3324952 0.723516 -2.6363754 1.3446751 3.5256026 -1.463947 3.4467175 0.943634 1.4721942 5.843483 -0.22497979 1.1293977 -1.0298032 -3.5006726 0.9591388 5.056989 -6.79695 -4.6347113 -4.543843 -4.2749443 -2.7107618 4.0031834 -5.4319963 1.0801859 -3.5994241 0.7162433 2.0535452 4.494992 -0.22659916 -0.83810717 1.4813792 -0.34637874 2.0521157 1.6809638 -2.0386655 0.6848066 -9.323178 -7.647755 0.81900394 -2.8353682 -0.06907162 5.0945477 3.099931 -3.997465 1.0123875 4.512268 4.896805 8.18029 -0.036158845 -5.083967 0.68691003 4.518061 -5.525762 1.7960066 -8.179267 -2.4358618 -0.81282187 -3.9771988 4.8392115 -8.835185 -2.102309 -2.7388444 -1.540439 3.0852757 5.0661507 2.8814907 -2.2911243 -0.3715463 9.577037 9.615417 -4.6742444 0.17716995 1.2888224 -4.41545 -4.5330048 -10.44289 -5.7642217 -7.504644 3.7128854 3.2083764 -5.6526685 -0.31564718 -2.010494 4.9177394 1.2035158 0.5466264 -0.42995152 7.347632 -2.998654 1.1735454 -5.042332 1.5723184 -0.65818363 -0.9878609 3.919216	CellTracker violet BMQC is an organobromine compound. It has a role as a fluorochrome. It derives from a hydride of a coumarin 480.
126747	1.827623 6.5976853 -2.3825226 0.7761163 -1.7028853 -5.6521587 -4.0126233 0.665525 4.193862 3.224794 5.7804947 -4.325936 -3.4669812 8.669332 2.7065463 -4.4253335 3.550311 -0.109933436 -9.7983 3.878149 -1.894373 -6.2469335 -11.048693 -0.6732788 -5.242301 3.3528116 -1.5158067 3.4819143 2.9039578 -3.936022 3.1677496 -3.408032 2.9498987 7.079252 9.90802 -1.239226 0.42698687 3.6690612 -0.51976085 -5.83251 -5.6984982 -0.06041374 3.7583246 0.24104121 -4.977653 0.5360136 3.1931498 0.04027269 -4.0345964 2.933951 6.760653 -4.3943872 5.396615 4.70282 3.7455535 2.3247125 -3.737063 3.5688257 -4.3292174 -0.6396674 4.7057223 -5.538353 0.16042146 8.895655 -2.9335477 -2.9400651 3.9164836 4.0776196 -0.6407232 -4.6552267 1.1057785 -1.1868689 -2.3899436 -0.6155777 1.6367968 0.6705712 -3.5663025 3.052609 2.1898768 -0.45471615 -2.381225 -4.43511 0.9469959 4.068059 -3.4115803 -2.4921486 4.765545 -1.4739408 3.5665903 -1.4768198 2.295854 -1.6454608 1.3062974 -3.0630515 -5.291283 -0.57304895 4.2334766 -1.6134331 -0.48935932 -1.3226279 5.8599415 0.17380923 -8.496581 -1.1089778 6.4423585 4.3803988 1.848103 3.2816098 1.0761256 1.4686234 -3.5225906 2.793177 3.589434 -2.5729034 9.269031 -3.7029324 -3.7731574 -1.5978147 8.005896 6.9764423 4.087843 2.2709067 -6.556496 -0.60345775 3.9183826 -8.000765 5.6494765 3.448394 -3.639672 4.282646 -3.7847507 3.2657568 -5.354773 2.4098656 11.244874 1.3042995 7.873534 0.65793353 8.357446 6.191849 3.62006 -1.3347092 6.0738964 4.206232 3.897229 0.68958193 -3.4207501 8.395199 -7.404876 -3.9242187 1.0344367 1.2584279 -4.7396116 0.06582667 2.9063902 0.18433917 5.479453 3.8252501 3.2518883 -2.1916103 -4.625343 -0.44095623 -3.8405962 0.79714805 2.7303867 -2.1802437 10.740262 2.4439816 -6.5007577 -2.0346272 2.2825494 3.3934975 2.842135 -3.5704374 -2.6796098 -0.20805559 4.710545 2.065887 0.5881083 3.4711263 -6.5416765 0.38513187 -4.9895296 0.39875367 0.44086838 1.1487372 1.4740219 -3.1855378 4.893667 -1.615615 4.391996 0.50574076 -3.0098476 2.035765 -0.7950154 2.911924 2.8163202 -1.2929503 3.1204576 0.71844846 1.2603542 2.2388184 0.9883906 8.057954 4.603387 -1.6813229 3.145564 -2.0625603 2.2989511 1.971345 1.5745667 -0.21023011 -2.084176 -4.75576 0.017824754 1.7314435 0.4153971 3.0210035 2.0263941 -1.9181923 0.8627774 -6.983175 -2.054114 2.6878145 0.7536998 -4.4466515 -3.8072972 -2.565297 -0.016613208 1.4304843 -0.5432934 -0.3084358 1.6132005 5.883482 0.69799775 -1.8380976 1.5222268 2.3251278 -6.044828 -3.1156316 1.2630932 -5.801057 -7.8897243 0.778267 1.2071824 -1.9076595 3.3708987 -0.89584213 -4.8330555 -3.7286117 6.6290145 0.4308605 1.4167848 7.47265 4.1701837 3.5943716 2.9263706 -6.001929 -4.956166 -2.0673726 -3.3924198 -1.923377 -1.409626 0.8315248 -0.8673721 -4.285855 2.062545 0.92423695 5.683448 -1.1121688 0.7878556 -0.20533855 1.2549902 2.1569133 8.103706 4.411872 3.0956857 2.804649 -2.1081574 2.9156637 -0.83875346 -2.4868994 -0.7646122 2.027661 3.8149 -4.4884872 -9.18368 -3.2480505 4.6726046 3.1746497 3.0545328 -3.352364 9.089382 -1.3289369 2.0211017 -7.073083 0.31890723 -3.6458278 5.842133 0.9016068	2-C-methyl-D-erythritol 2,4-cyclic diphosphate is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-).
15942877	-1.4808999 7.0118217 3.781478 -0.7924768 -0.85572606 -17.589787 0.875432 -0.7285569 10.691627 3.706069 -0.5461556 -4.569293 -8.078939 6.9899154 4.4319954 -2.665119 4.911075 -6.8168597 -21.109425 9.224707 -3.715604 -12.5427685 -9.104345 -4.1444826 -8.54146 0.8179971 1.8245316 5.8092036 1.6038754 -4.9414015 1.8324522 -1.7984077 2.3302522 7.643325 15.332505 -0.34629577 -4.098511 8.547891 2.6740594 -0.3216796 -9.497627 4.211175 -1.3837073 0.3158648 -2.6842072 0.122964844 -0.7476417 6.2702656 -0.19091836 18.077682 6.4096494 -3.041256 7.743251 0.8233638 12.347356 0.24556457 -3.5286105 6.942814 -3.0961235 -1.8228722 2.8680382 -6.3622217 0.52439106 5.198182 -5.640179 0.18993993 3.518523 2.7206237 -0.6161753 -6.5883484 0.75007474 5.0057545 -7.7016573 3.9905276 0.46362427 -5.4286094 -14.504464 10.327443 -1.4619064 2.2498775 -7.1042347 -6.1479897 -4.34328 2.8465657 4.2402897 -1.8332708 7.94849 1.7109224 6.657038 -3.4885826 -0.94630027 -0.8365426 -0.529037 2.2142804 -1.0378536 -4.650729 7.9543204 3.4694598 0.058718964 -3.8697329 7.7442975 -1.0763768 -11.6685505 -0.60983104 6.9562497 4.274467 -0.5837384 0.79382765 1.6806779 3.4294853 -5.5664754 4.7671757 3.9285223 -2.606355 12.825375 -8.006393 -3.6361914 4.8049717 8.782986 6.9704432 7.7807484 2.5099895 -9.37879 -3.1237173 4.011746 -16.812094 13.229137 7.1105876 -10.239559 7.3286147 0.15210089 3.2246022 -10.327606 13.029905 18.730844 4.4316306 5.0060477 -2.309538 13.178461 12.032585 -7.6371393 0.058241375 2.699039 3.1483407 19.071144 -7.335383 -7.078386 13.117884 -10.971134 2.3574355 7.7130575 3.3659678 -9.126857 3.1198418 0.16598426 5.567741 15.164201 8.65812 16.786686 -4.224794 -15.813649 1.6347773 -6.126807 -1.7798066 4.324234 -2.3714395 24.568512 6.908917 -9.36561 0.3873034 7.0611315 10.717755 6.659749 -1.2171931 -3.0714402 0.9556124 10.499248 11.028257 -2.548068 -1.541631 -8.659424 1.5260428 -9.446687 0.17880455 0.7606861 -3.7085283 2.439653 -6.568264 2.3126495 -0.94557285 6.033352 5.53631 2.1813936 5.641729 0.9812309 6.2548647 2.7186944 1.0185874 1.4404601 2.2990634 0.56399727 -0.9287541 4.915461 11.735749 4.3112345 -0.8465378 -1.9195795 1.1713257 0.61660874 7.853334 2.081716 -2.301053 -7.0633917 -4.337122 -4.248793 6.966109 -1.9197394 0.6578469 4.874805 -4.869219 -2.2749372 -1.0176226 -0.7600836 8.263099 -3.1874356 -7.8715463 -8.209075 2.8546767 4.5414386 3.699308 1.3926425 2.6732574 2.473895 1.7653065 -2.0793707 1.4910097 9.962156 -0.539102 -11.945717 -5.3831844 -3.5132186 -1.249966 -1.2399004 -1.2227695 7.0812945 2.0860732 0.8974875 -5.2452 -2.3273153 -1.9399105 3.070393 2.9789207 -6.2347794 4.3315506 6.162636 7.405461 -0.68164885 -12.111645 -5.4154754 3.1789563 -6.342818 -5.349348 2.7195551 -0.8168151 0.8491813 -3.152076 5.801667 3.8839114 7.8022084 -1.6095442 0.6616267 0.09635442 0.61177963 1.994827 12.610093 11.778239 -1.222368 -5.9066916 5.6711965 4.9035363 -0.29015073 -2.5767052 0.96870816 -0.2047605 8.038665 -7.4256907 -4.4799566 -4.318119 10.348713 3.6069016 4.3088984 -4.093621 15.052258 -1.3709959 3.5729842 -12.846867 -1.581098 -3.5889313 7.0418124 3.7895603	1-O-acetylmaltose is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. It is an O-acyl carbohydrate and a disaccharide derivative. It derives from a maltose.
10480940	-4.3907194 2.5503201 -0.8800255 -6.1911716 2.9024425 -15.671089 -5.0532875 3.4892097 -0.14240861 -1.4865546 13.056166 -14.223139 2.461299 18.984192 15.894216 3.102729 8.447229 0.34631914 -20.32332 8.201245 -6.315286 -13.240469 1.9378338 -9.885935 2.8983316 0.63245755 -1.4091561 15.251214 -4.545089 -2.9809926 1.5399022 -4.0717525 9.099494 8.014427 -0.2797695 4.7987256 1.4587107 4.310779 2.10043 -5.910444 -5.224614 1.8209113 -1.4122965 -14.134201 6.903409 -5.801382 13.796599 -7.6242723 7.347947 14.090084 9.295002 -0.33162764 6.240594 6.748771 -1.329154 6.998274 -16.28946 -3.096793 -4.7980337 -3.6282628 -6.261983 -5.76223 -3.8990028 2.9773026 1.66769 -7.1489825 3.8120365 0.1426428 -3.7198443 10.276133 8.954382 -2.7568054 -0.3988981 2.813686 -6.673287 -10.02437 -12.178723 18.244934 15.17893 10.475988 4.559043 -6.6855583 -2.1524978 -2.3573322 2.3864026 -3.2931478 -2.031114 -6.4147477 19.723953 -4.3565836 -3.094186 -12.581052 -0.8872383 -0.79448146 4.9509506 3.2408457 4.377223 2.6377454 -9.553971 0.740927 4.320312 -14.841544 -14.8341 -2.3547668 7.1079106 3.961889 -1.3134938 -7.2404 5.6241302 -3.6485445 -6.1055813 -3.1344023 -3.2287047 0.89138246 12.021979 -7.503624 1.0177909 -6.4219956 4.8815665 12.253803 8.002988 0.2242398 -9.0784 -3.949108 15.78278 -13.211375 9.222575 9.538314 -9.479656 2.21199 1.4523538 0.7365321 -15.172977 -3.5052793 18.754686 12.902847 -3.5841165 -7.1723537 6.8865395 11.0881405 -7.3180566 -2.4392352 -3.131723 7.7670403 17.562849 -13.751325 -2.4947135 -0.63797075 -11.524929 1.6848136 14.004829 -4.18498 -26.575024 5.2851477 -6.220987 7.6786795 12.356082 1.3379557 -1.8815689 -12.2598715 -4.0864387 0.74262124 -0.8163545 -6.531728 14.519226 -4.8167777 19.049063 8.584844 -2.8718984 -11.596256 -1.3320717 3.7272398 12.136774 -5.9358296 3.44796 -3.202419 5.0585957 0.9221278 -6.996122 7.9844265 4.6506248 -3.1188245 -16.941034 -8.12764 7.2270875 -5.5119944 -11.058867 4.688635 -1.246431 5.906468 8.5047655 -2.3892946 1.6904135 2.3107224 -12.793552 -1.8356811 7.9092083 -6.8407044 -3.0015588 -4.2828407 4.153659 -14.53982 7.115856 4.5786777 -4.157216 -5.3621626 -4.6273456 -4.27446 6.9099183 3.1899607 -3.8371747 10.361263 -0.5990504 -3.2812474 6.849679 1.1994867 -2.0298257 7.817846 -0.1062197 -5.9108543 6.7273216 -14.1624565 -10.043245 -2.5996833 -10.841678 -5.413355 10.824744 -6.124167 2.7178683 -8.100828 9.345386 15.026154 6.5351286 -4.2440233 -6.534421 0.06921529 -4.8792324 3.2924647 -0.25483826 -6.1889744 1.5931637 -8.648996 -7.7881083 0.1854665 5.3513556 -2.1978195 3.6962166 -2.0483282 -3.4768367 3.0735693 0.15393867 14.423687 6.2806726 3.568896 -7.2911725 -2.0782804 2.8231142 -11.361217 1.3010179 -9.308108 -0.19196758 -10.528469 -8.098649 4.356663 -14.337879 0.010921761 -0.33844012 3.5279014 1.9200926 8.373636 7.2547045 -7.3441496 -0.24004062 20.5552 14.952759 -4.2063646 8.726106 10.380008 4.5044785 -1.9622344 -16.186123 -11.994985 -10.9133 10.627703 12.956744 -10.823453 5.371674 -1.1666788 12.948261 3.168336 1.6282407 2.2589045 11.4206705 -2.2907655 3.349259 -8.417362 4.4077573 -6.014719 5.4185767 5.1057243	7-phloroeckol is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite, an antioxidant and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a phlorotannin and an aromatic ether. It derives from an eckol and a phloroglucinol.
295606	0.6643537 2.1254742 -0.6420545 -2.5783706 0.98975223 -2.9210088 -0.85045075 1.9526619 -3.067791 1.5556859 1.5601873 -5.308323 0.13241038 -0.9903158 -1.2752004 -2.1783469 -0.3441617 0.00522222 -4.640055 1.6498352 -2.7214355 -2.8693123 -0.25400192 -4.4056087 -0.6494742 1.8415142 0.4687301 2.76927 -2.160461 -3.4989836 -0.10613978 -1.6102031 -0.24989612 3.2939663 2.4535632 2.3183665 -2.0794313 4.5288177 -0.25304967 3.6892788 -1.7810829 -1.3028884 -0.27282247 -0.6927589 -4.8574805 0.3413197 -0.92750967 1.1425022 -0.28127646 2.9795938 1.9835824 1.6685327 1.1339432 2.2986279 1.0152193 -1.5258313 1.5138173 -0.7946816 -0.08307463 -2.2543805 -0.5037063 -4.383141 3.0569098 5.006784 -0.16339427 1.5067885 1.1273631 0.2788118 0.29197413 0.18804425 0.59207535 0.5941537 -3.0994828 1.1284829 -1.1665132 -0.16455868 -0.51868343 1.9994664 0.37706694 1.6759936 -3.2980828 -1.3275228 -0.4784874 3.560436 1.6809466 -1.7804667 0.8764611 1.3294677 3.994462 -1.0990424 -0.04502161 1.7658519 0.44013444 0.7495904 0.038984958 0.90505195 0.0192478 -0.5492002 0.8235692 1.4002488 2.054452 1.50753 -1.8019758 -1.3313504 -2.356979 0.9668964 -0.38160646 0.8587343 -0.4496214 2.8563917 -2.1640341 0.2920759 -3.7257469 -0.55522865 0.47854343 -0.97720337 1.2419765 2.55831 1.9240639 3.3689003 2.7209854 0.857217 -3.0186913 -0.3588642 0.13195845 -3.4545596 3.4613922 4.3713765 -0.5951463 0.9189311 5.051052 -1.1752157 -2.103336 2.309574 2.6074433 -1.2156433 0.01755111 1.3061814 6.6737857 -0.3968628 -1.9982938 -0.07353208 -0.1415741 2.40694 4.56722 -5.525145 -1.883852 3.547807 -2.6225865 1.3723798 1.015477 -0.43067342 -3.4698133 1.5025913 -1.2476578 1.339708 3.5706136 3.7917273 4.5399413 -0.56377995 -4.275944 0.4912272 -2.0158064 -2.9675522 1.837935 -1.920832 4.35337 2.8295703 -1.7501893 1.5619007 0.48600116 3.6169486 0.9785149 1.264261 -0.91708237 -0.2953815 6.1314306 3.0268834 -4.41758 -5.7856646 1.685664 -0.75871116 -2.608338 0.296193 4.0062494 2.1923854 -1.59432 -0.012377918 2.785814 3.361433 2.820475 4.768191 -0.40548426 -0.95845425 -0.9672306 1.0202479 1.4741169 2.371822 1.8593429 -0.6495819 -2.8910024 -0.92877567 1.1783619 1.9465445 0.432613 -1.7276843 1.0140095 0.35354978 1.4362061 1.521545 -0.5200172 0.41396028 1.2256294 -2.2619076 1.2158443 -0.039684147 -3.0093203 -1.0769461 3.034861 -1.0412738 -1.593728 2.354194 -2.3179312 2.8115714 -6.9783506 0.88802403 -2.6817293 0.96846616 -2.9981751 2.405333 0.3012699 1.3538945 -2.649592 -2.2980835 1.0435493 1.1197258 4.1788106 -0.16400048 -1.5743376 -0.35747492 -0.03676564 -0.07143372 1.0700982 -0.117966324 1.5268189 -0.8162565 0.15527539 -0.9626769 -2.5076191 0.85403657 3.300707 0.45284766 -1.3882874 1.2738968 -0.10693397 -0.38015816 3.2850728 -2.5075877 -1.2098119 -0.9584329 0.70183325 -2.87089 -0.46879366 -1.3927478 2.4923804 1.0534183 1.7022642 -1.4006563 2.9926114 -1.1058102 -1.9308927 -0.9190858 1.6373651 1.2379663 1.816872 1.5816184 -1.2659041 -1.2909685 1.0456426 -1.7378509 -2.7302377 -0.5843234 0.31837016 -0.19818617 3.2357786 0.13983178 1.133537 -0.13444196 1.9908109 0.016569093 4.4727144 -0.19650793 2.6471715 -1.7967314 -0.099023 -5.08705 1.1263982 0.4671747 1.7346907 2.5940654	3-aminooctanoic acid is a beta-amino acid that is caprylic acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a beta-amino-fatty acid. It derives from an octanoic acid.
13785026	3.2286055 3.7649944 -2.438084 -2.8398538 -5.064828 -2.4295573 -4.1791515 -0.10980918 -1.5454509 3.3677104 8.810378 -8.011108 0.4363283 10.851463 3.9198437 0.69268167 8.205322 -0.6066488 -7.3563166 3.896152 -4.5125318 -5.6377997 -3.8420177 -1.7569727 -4.277233 1.1231619 -0.9821106 11.828325 -1.4770994 -4.4044876 1.8087215 -0.51161885 -0.24377507 5.6448517 7.7050314 2.3058004 0.31818128 1.7875187 -1.9459405 -0.58176756 -3.9240644 0.9930564 7.1048627 -5.68331 -0.34047693 -1.1025403 5.195932 -2.8144674 -0.89542615 4.0004516 5.544173 -3.352919 1.9785613 1.3963913 -0.6000289 5.655246 -2.4341197 2.7917702 -1.6749533 -0.92832845 1.4144409 -4.0099597 -1.9600776 8.5448885 -2.7098417 -0.9435124 1.8634999 3.8500159 0.15214092 -2.0693393 -1.3909631 2.7597835 -3.620537 -2.4783142 1.37941 -3.225352 -2.0470548 9.390939 6.2818646 7.532543 -1.2328341 -1.5075235 -1.1514034 5.943782 2.1799333 -4.6838894 0.04932728 -5.5050054 11.387878 -3.9026766 1.0566521 -3.7465677 -3.7854648 1.1706859 0.7602472 6.2903543 -0.95943403 2.4398396 -6.0700817 -0.694543 0.93878603 -9.482916 -5.1994333 0.50958985 3.2151434 2.4476674 -4.827608 -6.3841624 -2.1373289 3.9274542 -5.403535 0.0923225 0.14450778 -1.0467646 5.744351 -3.915448 0.90690416 -0.3301439 3.111771 7.80857 1.9569298 2.2917821 -2.8352048 -0.39294064 7.3396564 -8.954088 7.6922917 3.9851737 -2.0273628 3.7014132 2.9381118 0.35855097 -10.081075 0.023884907 6.859772 3.7142258 0.6874461 0.63604504 6.4990587 6.129344 -5.08374 -0.55533814 -0.4007064 3.4009614 1.5833972 -6.5614533 -6.2383413 2.9231346 -3.1900582 0.6266521 -1.560175 -2.419597 -9.511486 2.4095972 2.3099163 -1.7995993 2.8230996 2.0518138 1.9394661 -5.0212545 -1.240893 1.7496533 -3.848121 -3.6844158 -4.0176706 -1.4861246 6.239747 2.7965786 -2.4166718 -4.083234 -1.9506311 3.9309576 1.149078 -0.32559383 -2.0393665 -2.1554883 -1.9344736 3.5538602 -3.917344 0.81912506 0.6511663 1.1796618 -6.0760603 -0.35210684 4.5555353 -1.1427219 -4.7545767 3.2063243 -1.2863399 2.7933736 6.2518196 3.289152 3.323035 -4.44772 -0.07654733 -1.0060364 5.132072 -2.1638315 0.9101062 1.2676558 4.815424 -0.7608033 4.3928375 4.8453374 1.4545088 3.4714134 2.5604525 -1.2532387 3.087178 4.029735 -0.6140156 1.9757586 -2.8599935 -2.6884398 3.5159445 -0.38671997 1.0779994 -0.16184211 -0.09306588 1.7081635 5.0446863 -5.8586946 -4.501799 -2.4084451 -2.3042798 -3.9759808 0.9049684 -1.5011985 0.2420137 1.9200146 1.0375961 4.2614293 3.2263005 -3.3729274 1.6510073 1.4201293 0.2668664 0.30307734 -0.19005662 -5.8295484 -3.9838748 -3.0956633 -3.9176106 2.0966067 -4.3832107 -0.6951642 0.6293475 4.4017344 -3.6330893 -1.619403 1.8906407 3.5881271 3.018707 0.74927974 -1.2760297 2.8920646 3.3284533 -3.1106536 2.5456288 -2.1596942 -4.806114 0.60386544 -5.8281665 1.7755558 -6.969017 -1.213791 2.136984 -0.6621258 4.3096523 1.3983891 1.7133998 -3.5309 -2.8702588 9.804182 6.7952223 -3.718811 1.9069108 4.4644217 -1.6386107 -4.971197 -10.442064 -4.5420794 -4.265696 3.6526976 3.1596687 -4.7420917 -5.2953987 -0.061958447 6.7196565 2.9317732 2.4787524 0.48623165 8.703668 -0.18120183 -2.48558 -7.804601 0.042864442 -2.72333 0.44978145 4.3638	(+)-pisiferal is an abietane diterpenoid that is abieta-8,11,13-trien-20-al substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, an aldehyde, a member of phenols and a tricyclic diterpenoid.
21123869	0.05716349 1.7457858 -0.09130877 -3.5429633 -1.2038933 -3.8787034 -0.867669 1.9837459 -2.08303 1.7802444 2.669363 -3.483628 0.8048922 -3.136257 -1.2605047 -2.9915566 -1.2233608 -1.1710117 -3.624837 1.2579014 -3.7052205 -3.2014482 -1.9800943 -3.537224 -1.1639503 1.3243946 2.3443708 2.122615 -1.584734 -3.3709428 -0.6099821 -3.0634904 -0.46961093 3.3972936 2.1522274 1.5131598 -1.0810401 2.165973 0.44542885 4.427277 -2.6010404 -0.44019684 -0.90793407 -1.1481165 -3.061531 -0.25858018 -0.0896142 0.6125744 -1.8411481 2.9116793 3.6416059 0.7211242 0.79435176 2.0007238 1.8149747 0.040689923 1.8955213 -0.1998311 -1.011077 -1.4396502 0.24603926 -0.8495243 1.4973025 0.80851656 -1.6424791 1.8998078 2.877295 1.1645831 0.2009449 0.56074643 1.4405963 3.231635 -4.513873 -0.84327096 -2.568599 -1.1557647 -2.1744108 -0.5878411 0.1460397 3.3893778 -2.6754682 -2.3125117 -2.7882042 2.2715116 2.2553208 -2.3907862 -1.1862105 2.1116424 1.6471084 0.49509245 -1.5464438 0.8600254 -1.4536113 2.3260128 -1.595925 1.0861366 0.6874224 -0.66226614 -1.7275684 0.25520918 2.4637935 -0.7391054 -1.9592206 -0.89698035 -0.55670214 -1.5168931 -0.68538177 -1.5110795 -0.90693665 2.1157923 -1.4133184 -2.017743 -2.3679748 0.8556418 2.447758 -0.7026216 2.3461306 1.0982487 0.32528543 2.1931906 1.5352007 -1.3404331 -1.5906117 -0.39666665 -0.21657193 -2.6706116 4.2992783 3.345346 -0.1084586 0.52690953 4.495463 -0.7196854 -2.8071933 2.7230725 1.9515297 -0.38532746 -0.77764064 0.31744957 5.3410373 0.40967298 -0.32840368 -1.7040493 -0.34556678 2.376527 3.04551 -3.9523094 -0.7814361 2.5406542 -1.702083 0.056238152 0.06798773 0.32550913 -2.2248623 0.33520502 0.5191803 -0.8397895 3.4159656 1.15864 1.7201585 -1.3623903 -3.6429975 -0.16951469 -0.2952093 -3.3752332 1.4013247 -3.418706 3.7036426 2.348657 -2.891548 -0.25456747 -1.7162212 2.0280457 1.0745192 0.4945244 0.2599535 -1.8787228 2.6816704 3.1811695 -2.2970095 -4.874248 2.802955 -0.46145657 -2.2785184 1.4522324 1.2881963 0.2872192 -1.9076949 0.4981103 1.2114186 2.4318047 3.275847 3.5955405 0.64175034 -0.7897995 -2.620056 0.4300296 2.417737 1.5419629 1.0424694 -0.7548502 -3.0337937 -1.133404 0.96124125 3.2023602 -1.6968644 -1.5704613 2.0753438 1.4073948 1.603159 2.315721 -0.14103194 -0.104441956 -0.27305466 -0.6375395 1.9296321 1.0299029 -2.4606316 -0.4092094 1.1818389 1.0863037 0.6270868 0.77852017 -2.6547916 1.5919703 -4.1249266 0.49523747 -0.4565993 0.20636524 -3.195611 1.7154024 -0.6690769 2.197026 -3.4619255 -1.5137068 1.886378 0.85437155 2.7515042 -1.3913022 0.43488383 -0.25184196 1.7759969 1.9914528 -0.21258685 -0.8382654 0.6801241 -1.8992367 -0.21799031 0.310834 -1.156893 0.6455926 3.4985979 0.905081 -0.71472937 1.9978311 -1.6758939 1.1584798 2.1469326 -2.0186982 1.3156241 -0.47458303 1.1176307 -2.448074 0.05450891 -0.3507031 0.537729 1.7136378 1.3197085 2.4764643 2.6794143 -1.3917902 -1.2611424 -0.26166713 2.2628894 2.1465552 2.2540362 -1.1617954 1.3359632 -0.110643715 -0.82796997 -0.6448432 -2.09229 -0.69546837 -0.60756 -0.35372227 2.9755998 -0.3650899 -0.02211732 0.37051046 1.3207624 -1.4464236 5.1775303 -0.55473787 1.4257507 -1.9229867 -1.0122796 -3.682089 0.14305258 0.6018186 2.0413272 1.9030359	3-ureidoisobutyrate(1-) is a monocarboxylic acid anion that is the conjugate base of 3-ureidoisobutyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-ureidoisobutyric acid.
54708398	-1.668149 9.144703 -6.4377956 -4.17753 -2.969876 -12.417837 -9.163284 6.7284274 -1.5806475 6.7274556 7.2618794 -10.82815 0.021832183 8.94789 7.1187353 -3.8081944 3.65449 0.24531476 -12.216808 5.6528087 -7.324798 -9.850556 -1.9268204 -8.924649 1.6740057 -0.51066494 -0.9162632 8.839442 -3.62746 -10.609832 -3.8544273 -5.203634 4.955823 6.8065963 0.56905633 9.567407 1.4790914 4.9063716 1.4330363 5.0667305 -4.1428123 4.0599446 2.7075462 -8.504085 0.027602643 -0.39492273 8.126392 -4.6943793 -6.0315375 4.8954377 12.28048 -1.4195619 5.6763883 8.450756 1.7074873 -1.6486685 -5.7100754 -8.874943 -3.856595 0.27476546 3.0651858 -3.8407786 -4.531983 -2.3633497 -3.8259735 4.5543613 4.0900364 5.049906 -2.5238354 3.4712381 4.903401 1.8402991 -5.30455 -1.4399145 -5.262175 -5.210152 -8.149247 4.977063 10.281427 9.514633 2.2612271 -9.471649 0.5384257 1.0895839 0.9341084 -3.4967377 -1.865638 1.1705202 7.329801 -1.9799755 -2.1380074 -4.082861 -0.29801068 1.2327592 -0.14260931 2.251067 4.798588 -3.762135 -10.665652 -1.6286955 -3.7602255 -7.9972224 -10.025754 -4.6130624 5.8072658 -2.3605983 -0.7370792 -6.5938563 0.77912736 2.4197414 -3.830832 -3.1070392 -5.62568 -2.1071298 8.211612 -1.0033226 5.379658 0.19155829 3.0539122 8.71625 5.8426332 -5.479269 -6.213339 -4.5407805 8.760341 -5.672946 8.668482 8.545583 -1.1508535 2.218987 8.481152 3.578227 -11.329351 1.6935153 8.9872675 7.199189 -1.0861926 -6.5183897 6.563866 9.390307 -2.467185 -2.5349987 -4.239278 4.493361 11.405555 -9.354595 -3.2870169 1.695364 -4.8336277 1.5887374 8.943594 -7.1804023 -15.599078 0.64371616 -0.63972896 -1.3073469 9.446771 -0.44717908 0.27588534 -6.367779 -2.84922 -0.11362524 -2.8102245 -2.226404 10.230495 -9.16935 11.529117 3.807248 -10.31735 -3.931709 0.7054001 -1.0517797 8.980006 -1.6212863 3.8247871 -2.9889305 7.326657 4.1811934 -2.333087 0.9208078 9.611633 -1.132873 -11.710562 -4.7607555 1.6666054 -1.9129038 -13.134464 7.022156 -0.49570125 1.8440126 9.182532 -0.14303729 1.1718683 1.4389577 -10.683674 -3.1355934 8.445216 0.005213946 -1.7252234 -3.1416025 -5.7535744 -12.924063 -0.95146924 7.3375206 -1.5457505 2.8132114 5.8638573 -4.846092 9.253632 6.0880556 -4.2858715 11.552534 3.8607996 -0.7626034 10.453518 -1.5258981 -6.2941294 1.7254299 2.6105328 -4.612837 2.848341 -7.277113 -11.270261 -0.7253979 -9.58731 0.07866947 9.064146 -1.9713613 2.4412372 -6.802317 3.225879 14.30094 1.4091557 -5.895176 -1.2779164 0.68048775 -1.8695014 -2.1177585 2.2138612 -3.4523983 0.065060675 -5.8218174 -7.195479 2.7566319 -2.9624097 -8.530564 8.347069 4.1050515 -6.2027216 0.6756623 6.939814 6.9854126 3.3564389 0.8233099 -6.1809955 -0.4432483 6.48196 -3.1534674 3.9179335 -9.944454 -0.018661574 -6.621464 -6.269274 4.2246056 -10.327485 -0.94697756 -0.130725 0.9964241 0.7654597 3.089134 3.6251855 1.0575904 3.716776 15.167826 11.5109005 -5.570557 5.8568277 6.791701 0.009370223 -1.379855 -9.781482 -6.7987704 -1.9756484 7.477919 7.08965 -6.362717 3.3486028 0.42734438 4.233256 0.4564832 4.506938 2.8314753 7.272424 -3.5122893 2.59313 -5.971534 6.177725 -0.13136175 3.4677038 9.522348	Aurintricarboxylate is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of aurintricarboxylic acid. It is a conjugate base of an aurintricarboxylic acid.
72193635	-3.0432963 8.5401125 -4.6177983 -7.3109493 1.2907401 -22.01423 -7.7366233 4.6054 0.92769027 4.3621216 15.660531 -16.38642 2.995882 24.329945 18.452707 4.8290615 15.742174 0.33179063 -28.9315 12.51052 -7.6566386 -18.027557 1.416393 -13.999184 2.9476929 0.8343463 2.4215276 21.913284 -3.9603133 -2.8355937 1.4018584 -5.1950397 11.073919 12.483349 4.5293555 4.237636 3.046689 6.0750375 0.6122634 -7.61354 -8.463795 4.7139087 -0.34602588 -15.788053 5.892245 -8.443019 17.300117 -8.654539 5.6170096 22.9667 14.255438 -1.6660383 8.910866 6.8731947 0.04384362 8.106146 -21.201176 -4.8318105 -6.13784 -3.2054381 -5.7131143 -8.321529 -4.9031734 6.813118 -1.5891546 -7.512001 5.8156137 6.404559 -3.415229 9.242837 8.88187 -1.6672453 -1.5152454 3.4359255 -3.7175858 -13.761279 -19.985655 25.42838 19.862888 14.279099 3.2417924 -11.027868 -1.4270667 -2.0115619 2.956253 -6.86131 -1.5693789 -8.342367 24.943594 -8.85357 -0.75167376 -14.491054 -2.77795 1.9775862 3.505154 4.6446347 5.896494 2.9289098 -12.803727 -2.9077988 5.9363937 -20.383331 -21.880903 -3.853195 16.407726 4.3406973 -4.9136257 -9.6178875 5.6477094 -6.346948 -11.1391735 -3.0873904 -2.3385437 -0.21094586 20.925194 -12.929632 2.1428602 -5.28375 6.938631 16.700901 10.648181 1.0439094 -14.732785 -7.5818577 19.959906 -19.111889 13.728094 13.06951 -13.877689 7.724118 3.2053802 3.8692312 -21.384176 -1.0219189 27.736235 16.225521 -4.010761 -8.942477 11.656109 19.001812 -8.7285795 -4.421063 -2.3992677 10.358366 24.618622 -17.42481 -4.568351 3.1382506 -18.559504 4.60245 19.686235 -5.285773 -34.773163 8.119294 -7.9847717 8.486355 20.135914 3.8805382 -1.6286579 -18.61619 -11.349539 1.3354931 -1.3002379 -8.291508 15.809893 -7.0173197 32.024174 11.565699 -8.601161 -14.965407 -2.869564 6.8189945 16.893568 -4.531721 2.9434724 -1.9193245 8.022946 5.8243847 -8.455697 12.182069 7.198457 -5.7806654 -26.001722 -9.27676 9.005039 -7.6645446 -9.819172 2.1118336 -0.16261375 6.5139713 9.755223 0.10851513 3.0937493 3.8300314 -18.21152 1.4583893 12.580751 -7.294621 -3.4337547 -2.5506735 6.6240563 -20.574345 8.592569 10.656821 -0.78068405 -3.959396 -2.7684412 -4.767063 11.771657 7.4078183 -2.0114942 12.304366 -2.2412846 -7.731426 5.639845 3.2929318 -1.9569935 7.900975 0.8724321 -10.636868 7.9786634 -18.841465 -11.321285 0.7946104 -14.209857 -8.854741 9.025144 -4.4371715 3.2916455 -9.935897 15.551815 17.89878 7.525608 -1.8586143 -10.347639 0.8564165 -5.229977 3.6247149 -2.1787531 -11.091038 0.5747633 -14.176235 -12.799466 1.1676763 6.8786955 -3.9798028 2.2670307 -2.517141 -3.021853 2.6060188 5.415211 19.55037 2.771127 6.7398577 -6.4064865 1.0200462 4.512491 -19.285608 0.2773142 -7.4038353 -2.676294 -12.556784 -10.181642 4.925946 -19.270975 0.035536483 1.2231743 3.4586642 4.2024574 11.792405 8.023401 -7.635646 -0.66620815 24.453249 19.561096 -4.859225 10.234001 11.258195 6.5217576 0.29010254 -23.329025 -14.458545 -10.881173 13.116711 16.037722 -17.185162 4.041074 -3.6926758 18.428818 4.4724326 0.13253835 -0.5687354 18.939157 -1.253889 3.882272 -15.305997 10.481649 -12.62496 8.381067 9.172841	Procyanidin B1 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B1. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B1.
53481785	6.9554 12.284574 4.5419497 -14.728345 7.3707685 -12.54476 -5.861665 11.1655445 -12.0995865 8.747079 16.304718 -16.770046 3.3109694 -0.0466536 -0.44987047 -9.359352 -3.017945 10.585211 -24.94803 1.9316149 -12.164001 -12.189852 -1.6584597 -24.034245 -10.575875 16.110836 1.9634657 20.773806 -12.319769 -14.426009 1.9600172 -11.348548 -4.416945 12.240617 18.609272 14.914418 -8.007982 29.25385 -5.6286316 13.275585 -4.842477 -17.681023 -4.191386 -4.9098296 -22.278084 2.8931015 -0.8318665 4.2346487 -1.6625583 10.215057 17.286085 6.4951067 15.147943 8.152829 12.602865 -16.140501 3.1226518 -0.20633714 -1.0756543 -10.884114 -0.91828597 -22.94529 6.5957484 25.196964 10.81887 2.9226463 1.7456598 -4.6262994 7.88319 -8.043445 0.4873473 -1.2743855 -11.964931 12.130514 -3.592077 5.4852424 -7.977692 12.247093 4.4550824 6.397372 -14.492053 -2.2519498 1.7359291 14.813045 2.9707937 -3.23713 9.08806 6.4596353 26.870562 -10.47445 2.1813636 10.829304 13.51546 -4.7117863 -2.0376737 1.562169 4.8714924 0.27816108 10.443246 15.107415 12.530801 10.34031 -9.577635 -2.6850958 -17.986467 8.197178 0.81628567 1.0963315 9.546733 21.265404 -14.950359 6.369359 -21.193146 -4.3163805 6.7624435 2.92198 -7.1869254 9.652928 12.968505 19.405964 26.70699 6.188662 -13.874096 1.348432 10.422246 -37.480545 20.349358 28.007591 -1.427148 16.780731 23.76529 -13.943729 -10.299104 9.082815 15.344244 -6.022944 9.265232 3.716703 29.90486 0.25641745 -12.695235 2.496884 2.5735817 11.124573 25.341536 -31.77376 -6.4602623 24.436853 -19.367374 1.1762962 6.846743 -1.1648722 -20.040415 6.296753 -10.47696 8.422958 9.459648 23.129501 31.737938 -3.054589 -19.747726 9.311388 -12.714619 -16.024073 18.930916 0.39391136 11.845752 19.527958 -10.008615 15.222299 10.216095 23.526735 -0.8708669 2.371813 -5.3684163 -1.1114075 33.557957 11.598395 -22.318945 -27.324934 2.0145726 5.0086546 -11.934221 -2.0623424 15.860991 9.730339 -7.1760383 1.3217101 10.793867 17.658632 8.708699 29.243408 -5.1986504 -4.147742 0.4941561 3.9990344 3.187844 12.597839 9.23358 3.1688168 -12.547916 -2.4660795 7.089837 5.3577905 7.963679 -11.793655 0.9319901 -2.1535926 4.9163957 2.311181 -7.786914 -1.7474169 8.690037 -17.198938 -2.6034136 -0.09163205 -10.521857 -1.3220148 19.605812 -8.230312 -7.282236 13.721092 -9.387007 7.916973 -35.905365 1.511043 -13.362075 -0.33521256 -10.206849 15.2125845 3.4043992 6.4402266 -9.543851 -10.818587 5.912479 -1.5269519 22.556255 -1.6015021 -12.457389 -1.8048825 -1.8446716 -4.6841407 8.314054 -8.682653 10.7845745 8.510045 0.7594955 -4.535538 -7.525456 17.117357 11.575683 3.1126263 1.4069693 6.077537 2.695859 -6.8845897 13.966138 -13.909005 -13.971947 -9.0963955 7.1099405 -11.731142 -3.0172384 -10.979523 15.566301 1.1165446 5.096644 -11.5510645 17.083256 -7.678617 -10.096874 -6.3589125 3.275614 2.822402 6.1541615 24.110731 -6.499254 -8.974558 14.840709 -9.031217 -8.241954 -1.127652 -8.070314 -0.80423737 19.425056 8.354181 4.3133936 -3.0056095 12.785296 10.062242 17.62513 6.414244 13.074379 -5.6488376 9.139926 -15.105098 4.0374537 5.405938 8.449951 10.330983	N-[(13Z)-3-hydroxydocos-13-enoyl]sphingosine-1-phosphocholine is an N-hydroxydocosenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (13Z)-3-hydroxydocos-13-enoyl. It has a role as a human urinary metabolite.
767	-0.49653068 0.9604937 -0.8894116 0.04689449 -1.188113 -1.2964044 0.81657887 0.44418702 -0.014621902 0.13081753 0.089189075 -0.6821064 0.3145784 -0.26558113 0.29706922 -0.5373193 0.59458077 -0.5187566 -2.0251606 1.4374117 -0.4401362 -1.2777221 -0.43398798 -1.3583386 -0.74613166 -0.5881771 0.020840168 0.18511271 -0.35653383 -1.6913116 -0.47741985 -0.12457925 1.0243542 1.8991183 0.65219396 1.3299415 -0.21878314 0.70331997 0.9290757 1.1294404 -1.4045677 1.0251626 0.40682814 -0.11515872 -1.1320993 0.4425534 0.43529427 0.2899124 -0.28584543 0.7847909 0.86510605 0.220633 0.038596977 1.1681895 0.92718995 0.69013566 0.04156547 0.24167824 0.20401958 -0.5516251 0.30523977 -0.7887981 0.2534945 1.0215418 -1.457222 0.8994708 0.97360575 0.1361069 0.35261923 0.3871951 0.83487725 1.1097312 -0.6474413 -0.33635378 -0.5657215 -0.49352318 -0.827188 0.4194097 -0.1133467 0.70256114 -0.59828514 -1.1159966 -0.40159068 0.68664765 0.652426 -1.0550578 -1.2144281 0.39365608 0.44573507 0.0885156 -0.2118071 -0.4058072 0.19116507 0.96128213 0.19560392 0.012072444 0.55926913 -1.1101674 -0.99838185 -0.30946139 0.59963334 -0.39037934 -1.1681153 -0.8043097 -0.060359538 -0.16332567 -0.92390627 0.23812032 -0.3328968 0.5179614 0.14224622 -0.113429666 -0.47524852 -0.39812678 -0.21514757 -0.46711326 0.119075544 0.6988026 0.21017778 0.9517893 -0.29817098 0.18401411 -0.6525873 -0.29183915 -0.28740653 0.014264345 1.267215 1.2980611 -1.0056969 0.0459345 0.20610687 0.5051718 -1.5825266 0.4809568 1.4902272 0.68422383 0.17737211 -0.021462366 2.8763003 0.4416642 -0.3244213 0.5333013 -0.1731466 0.5803587 2.0606368 -1.6073933 -1.4901087 0.999665 -0.29556164 0.71181464 0.3367198 -0.5424728 -1.3428657 0.41296583 0.38703895 0.5995182 2.250138 0.816255 1.1748163 -0.22529489 -1.5137578 0.26497805 -0.22146416 -0.020788878 -0.44838816 -1.4685311 3.1026134 1.1771711 -1.1145918 0.3043826 0.56364554 0.6888603 0.9773385 0.15194592 0.17114519 -0.0882041 1.8004946 1.3556232 -0.3973196 -0.36602217 0.28830898 -1.071018 -1.7080401 0.5318687 0.5726436 0.6646513 -1.1074493 0.23462239 0.27732143 0.14898416 1.3976302 1.081651 0.72872704 -0.60873413 -0.28714046 0.41022843 1.4207673 0.5616577 0.46130997 -0.48413906 -1.0797164 0.15461555 0.47085142 1.3315287 -0.8651441 -0.19351564 0.87912494 -0.2746787 0.43526757 1.0270936 0.3723106 0.5253651 0.13211796 -0.5415289 2.0379624 -0.07759558 -1.337018 -0.32596195 1.604634 0.3873729 0.11623442 0.35778788 -0.88275445 1.2044727 -1.406828 -0.5047971 -0.59768516 1.1871723 -0.6499621 0.2693811 0.5065577 0.8295268 -0.778324 0.26617604 -0.17755303 0.122808315 0.3876735 0.39393225 -1.496838 -0.15632324 0.093780704 -0.32640377 -0.89058316 0.5652477 -0.018998384 -1.2821493 -0.08236708 -0.25872767 -1.3265007 -0.7331105 1.5053188 0.22981393 -0.21498758 0.6574168 0.006654434 0.005197063 0.79464746 -0.69701356 0.103881255 -0.63382286 -0.40578276 -0.97580546 -0.5689977 -0.21033435 -0.6674104 -0.26602352 1.1457852 -0.54890335 0.60080314 -0.8405273 -0.4772023 0.765162 0.5388748 1.0540947 0.5876816 0.12090817 -0.64509845 -0.4031582 -0.22145194 -0.1264712 -0.63292575 0.16680253 1.0751011 0.04297191 0.6744325 -1.0135044 0.07007417 0.25838432 0.5107711 0.2070037 1.5912222 -1.5328327 1.285519 -0.6990992 -0.2744219 -1.0824322 -0.17267916 -0.72591853 1.3541476 0.6701918	Carbonic acid is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.
25245393	7.658717 6.0200434 -1.0931783 -5.536792 -3.762816 -11.886232 -5.2789893 3.9557524 1.5237968 11.14016 9.112099 -8.912061 -2.0524387 7.7930055 2.176372 -3.2779372 8.293538 -3.5088737 -13.44808 9.160265 -12.968605 -12.199906 -10.626252 -6.2608905 -10.83278 4.630103 5.254059 17.558367 -4.566884 -9.278671 -1.4173772 -0.27508032 -2.5141468 10.963016 12.893671 1.4111909 -2.6752412 9.163568 -6.536405 3.4497914 -8.275733 0.22919136 11.744904 1.8709893 -6.750149 -2.0108202 4.7326875 -1.8042818 -4.5967207 8.936713 8.194306 -3.3741126 9.523078 1.5487473 4.788667 5.695186 0.23774181 6.6647677 -3.44361 -2.109675 8.072609 -8.222219 -1.8805478 11.658604 -6.680683 -1.6810937 4.641982 4.99572 4.99162 -5.45427 -4.026865 3.7269187 -8.526078 0.42044777 0.78848135 -7.612839 -7.686709 9.907025 5.2840385 6.786535 -5.2067814 -6.181286 -3.112411 9.242371 3.2881978 -9.168272 3.3230822 -0.90235394 14.121198 -4.408307 4.392785 0.26303333 -5.4801726 5.0480313 -3.6827817 5.46889 3.6131215 -1.4972132 -4.7385945 -1.8178868 0.9504693 -6.428841 -12.058216 0.4578148 5.3395286 4.310227 -10.291611 -10.685489 -5.3644357 10.747318 -14.971289 2.9393291 4.824655 -0.41924602 9.025081 -6.3813305 0.5390599 1.0406361 5.940236 12.0982065 8.792845 1.9184295 -8.004866 -5.3282967 8.323916 -14.184706 14.4862175 6.1035748 -5.5701504 9.374096 7.4631314 0.49025416 -10.535616 5.614246 9.289755 0.9570132 9.260044 1.8680223 13.384527 8.120708 -7.9841905 0.9929322 1.9993647 6.6059017 6.8821807 -6.3745856 -7.685776 9.9790325 -6.058211 0.6937882 -0.40201548 -2.6690476 -6.1142845 -0.49669403 5.0333834 -1.7468508 10.476532 6.0913806 10.045346 -3.0104516 -13.679042 1.8677113 -9.958022 -4.0171413 -10.584038 -6.674603 12.619247 3.642967 -10.64423 -2.48161 0.54864407 5.5708413 3.1716428 2.8843405 -3.0715032 -3.3696198 5.6687512 15.089875 -3.9541292 -2.0799272 -0.62979627 9.508938 -8.420398 2.5917726 6.5781713 2.254787 -0.5816037 -1.2992859 4.848594 6.554736 10.787854 11.559552 5.50868 -5.639813 -0.51316345 2.6082008 8.799276 3.0744562 2.611044 3.101712 0.33962288 -1.475738 10.251729 11.60785 5.324314 5.21212 3.9814148 1.7944157 3.8229635 10.016154 -0.93509567 -3.1830864 -8.196094 -6.5484796 2.4179535 3.0775218 -1.0611242 -6.8945885 -1.4177917 -0.3873893 3.2875957 -5.0896163 -7.013853 3.3493903 -2.2225685 -9.735897 -5.200264 4.1850414 -2.1029294 7.8122773 -0.00054556876 0.8613415 1.4250336 0.093375236 3.6549516 4.04616 8.9582615 0.14976917 -2.2122903 -8.132658 -3.6572392 -2.4860413 -4.1857905 1.6889795 -3.7622874 -0.5359791 0.8675714 3.4881434 -4.6610146 -5.553177 7.004718 2.8819048 -2.034264 3.5543473 -2.4963937 8.191402 7.9097238 -7.674392 0.18727848 1.5239884 -4.050025 -1.5798311 -2.9217844 0.750869 -4.110418 -4.3453584 1.4305125 -0.40056515 8.257219 -0.6269967 -3.2620893 -2.3410048 0.11739433 9.9819975 13.644263 -0.96636796 0.16466431 -4.8845696 -1.2965081 -7.9449816 -10.336758 -4.3281384 0.14664422 0.77369285 6.2606087 -11.025261 -9.51518 -3.5662458 13.314495 2.9458942 9.702844 -3.6659894 16.73614 -0.8358141 -4.3586926 -15.618876 0.70736897 -2.0952573 6.892527 6.713359	Glycochenodeoxycholate 7-sulfate(2-) is a steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of glycochenodeoxycholic acid 7-sulfate. It is a steroid sulfate oxoanion and a glycochenodeoxycholic acid sulfate anion. It is a conjugate base of a glycochenodeoxycholic acid 7-sulfate.
5288881	4.5241528 19.223726 0.6910171 -0.63234484 6.0668993 -26.375587 -7.063516 11.385605 12.914964 10.756506 6.9017587 -15.101439 -6.3181953 15.020691 7.3099 -4.801743 6.975004 -3.6560318 -31.270521 13.623184 -11.991169 -14.370781 -20.747143 -5.8937364 -12.470338 2.0280488 -3.1767576 11.324148 -0.6859124 -12.96748 2.6663103 2.582384 5.209103 8.607031 19.661766 -1.3079545 1.2346648 12.504415 3.8875074 -5.35669 -13.769646 7.025007 -1.1142516 -5.1279254 -10.957907 -0.53134257 4.036945 1.0308083 -1.4804974 10.555067 15.789543 -6.439441 9.7130165 6.2726216 13.972594 -3.6202223 -4.2184772 -2.5253785 -10.063853 -8.102002 5.5762963 -8.377135 4.3887706 8.518472 -8.2476015 0.91637313 2.8318584 4.4362597 1.2725577 0.91733503 1.7576183 4.515593 -15.583068 4.9383364 0.0039630905 -0.3714087 -14.956317 13.180423 2.9264846 7.224658 -4.5890274 -9.266671 -0.74560654 6.9028263 0.013214536 -1.9716295 14.463269 2.8227725 10.367464 -10.7514925 -3.538877 -3.930872 3.979077 -0.58023375 -6.1613994 -2.031018 9.778814 -2.3075883 0.21442601 -3.5279548 7.131902 1.8473265 -16.418253 0.68254846 8.496084 -0.8934647 7.341415 -2.5108416 2.5910811 12.832789 -9.466623 0.65527153 -2.4433887 -3.301981 20.917484 -5.9003344 -0.1188843 1.282767 16.713537 9.60608 13.990336 -2.1157482 -24.070604 0.41455913 10.715341 -19.239504 26.341734 10.810084 -5.615299 14.77624 6.4567633 5.916025 -16.688389 17.18905 29.413582 4.453135 10.087031 -0.5640866 18.116085 17.774145 1.2764008 -3.4705849 5.555974 9.020141 24.108984 -9.581391 -7.0284405 23.376888 -19.999424 3.6037943 16.88537 0.20748028 -22.731953 0.32462576 -4.6770477 6.1448593 20.797724 15.656692 17.945742 -8.561572 -11.785232 -1.6673511 -19.442348 -4.6368275 6.231002 -12.445488 34.658894 8.160764 -10.846361 -4.309097 6.1803217 4.9922156 15.7202835 -7.29792 2.025908 -2.8695223 12.508813 4.51515 4.689041 4.8703117 -5.285223 0.86953044 -6.4197187 -7.5556445 11.480089 -4.874951 -0.51455086 -6.5701046 -0.21232413 -6.314459 16.898003 3.997861 1.4370636 0.7753167 -6.2079663 7.4000387 0.7794516 -5.5975723 -2.4857545 0.17064667 -1.6159484 -9.819457 8.221985 15.014915 7.4131474 4.660816 2.0452514 -6.959656 8.703361 13.345118 4.172415 4.415506 -3.6405745 6.0344963 -2.4163773 11.819781 0.991254 7.2483406 6.877137 -6.738173 -1.52941 -18.368807 -5.9902964 4.482737 -8.577642 -12.148691 -7.2825093 -6.0073276 6.26251 -4.3463655 0.33552742 9.32355 1.1706077 -0.5515419 -3.6462474 2.524472 14.493725 -2.4370308 -5.646646 -7.7729797 0.3547134 -7.7690206 -7.5916457 -0.585238 7.227579 -3.2227418 1.7980667 -6.967762 -2.5021896 -6.145358 8.81292 7.901615 3.5088646 3.0958297 4.438208 14.959333 -1.1713789 -20.9682 -7.108724 -3.32197 -8.22195 -5.8672 -2.305886 1.7445201 0.97500557 -5.776017 4.27515 4.036891 2.9193907 0.82082295 0.8822913 6.3283052 7.4199786 -3.427622 20.86833 6.547581 3.1587903 -9.383651 -0.22063237 4.875197 4.189021 -9.854551 -3.793927 -0.14334363 7.2344284 -15.031212 -2.717252 -8.663275 6.3351855 -4.7045207 4.9903917 -4.5106664 15.294498 -4.8183703 4.302567 -13.108854 -2.4830163 1.7358944 2.4715974 7.975497	6-hydro-beta-NAD is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NAD(2-).
119171	2.5029445 16.089813 -4.268863 -4.8249106 -1.0493256 -10.843455 -13.622125 5.4590263 -5.947474 6.199861 13.407588 -9.856642 2.9338145 12.948628 5.942437 -6.499681 5.287675 2.9398847 -15.611547 7.995731 -8.007955 -6.1730127 -5.220664 -10.614414 -5.7277775 0.6117071 -4.3633194 13.096521 -2.1924608 -12.781861 -1.8403478 -3.8045912 2.7906432 8.844217 5.0003653 6.453915 2.5180464 9.882329 -0.06784863 -1.2495239 -8.223972 2.9930682 7.392532 -8.395158 -5.875377 -3.3111317 12.162924 -5.772525 -4.869038 2.8672643 16.877142 -5.808488 6.8571653 7.7956295 -0.020289987 -2.190599 -3.566882 -6.891658 -11.599005 2.250984 1.3249906 -2.3344586 -2.3235545 10.352573 -2.0842392 4.8686934 1.8907356 4.615058 -0.6909171 -0.085674144 -2.0217166 1.9068164 -5.78811 0.8046093 -2.2794971 -3.3238862 -7.495189 13.343424 13.999597 10.838662 1.7008524 -8.542236 2.7776222 5.1292996 -3.3615296 -6.026554 5.4972663 -3.2933033 15.445741 -2.957559 -0.83483106 -7.0578465 -0.9992809 1.2376151 -4.638579 4.6165133 4.0168414 -2.56472 -7.512629 -0.30836165 -2.6049395 -8.858152 -10.026769 -3.8003807 4.6141305 3.0532646 4.1859117 -13.464719 3.384311 6.517363 -8.148463 -3.9647903 -9.026483 -5.292745 11.893444 -5.5181475 1.3061337 0.111013785 3.7000363 12.950783 5.4602385 -0.5731104 -12.525046 -6.575497 17.636433 -20.163864 14.577095 9.702894 3.24741 6.6318817 7.9050198 -4.1381674 -15.997254 6.7945795 12.96021 8.38935 0.8434447 -9.674623 7.940894 10.844925 -1.2675503 0.56439793 -0.80377424 5.952561 17.605902 -9.916569 -3.04953 11.163495 -10.918832 0.5831512 12.638722 -7.9017596 -20.452684 0.70388484 -0.31934607 -1.2018759 8.013286 2.4768062 4.375432 -12.678356 -5.8289385 -0.4676366 -12.442065 -2.7161655 6.4717975 -4.3661647 22.105904 11.634157 -11.968674 -5.876699 3.1580029 1.1588266 10.6990185 -2.2912374 5.703261 -8.679487 12.254007 4.8228893 -11.2870245 1.854205 7.660083 1.3359863 -13.387978 -3.8620296 4.048756 1.8239188 -14.82913 9.137945 -0.66075134 -0.41914624 14.356154 1.7004676 -3.1177435 -4.9104137 -8.9208555 -6.069001 7.7474165 -1.1637329 -0.3946465 0.7248815 -2.105585 -13.79534 3.3173077 10.382694 4.2639756 0.89607507 6.7390347 -4.1822853 9.354377 9.85641 -2.7157009 12.121423 3.6837296 -0.7072954 9.002894 0.6033044 -4.151203 5.165864 1.438262 -2.600939 6.365076 -17.447117 -11.728371 -4.9228168 -13.0338545 -4.25036 13.5396185 -8.124628 3.2490797 -6.22007 4.32891 17.498615 5.0781193 -2.7671037 -0.15275979 2.2238717 -4.728584 2.5354948 0.7618444 -1.8750162 3.2358818 -9.819421 -10.633541 2.3435428 -4.273695 -8.62649 10.375899 1.3023423 -12.502416 3.019575 5.646324 10.606532 10.3144865 -2.33786 -6.673744 2.0257633 8.304676 -10.806053 -0.22442156 -14.108475 -1.2890984 -4.067421 -9.122094 3.9918804 -9.13556 -4.134009 -4.218781 2.0369043 5.0158496 7.6547823 2.6138034 -2.4174263 7.94406 15.057265 20.506464 -8.0828085 7.2356367 8.799631 0.8473707 -2.305305 -15.148115 -15.42662 -9.665482 11.74163 8.329696 -4.6039343 4.203061 -4.3093143 7.9976163 -0.12039671 6.936141 4.0934954 14.915908 -4.955711 9.044932 -9.55137 3.9602766 -0.8078472 2.2435021 7.904643	2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is a carboxylic ester resulting from the formal condensation of the carboxy group of 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid with the hydroxy group of 2-[benzyl(phenyl)amino]ethanol. It is a C-nitro compound, a carboxylic ester, a tertiary amino compound and a dihydropyridine.
25141224	2.7008862 3.1634178 -2.8028705 -2.4469774 -4.790711 2.2030342 -2.4106276 3.0178742 -0.040921375 3.2072992 6.522255 -4.189431 3.049142 9.561607 1.2569655 -4.130318 5.049566 -1.0220461 -7.5959716 2.5044744 -2.7197857 -2.5819597 -0.33881667 -3.5552995 -5.6681924 -1.5773449 0.6434523 6.7121496 -2.2408922 -3.4110346 0.5119163 1.7424773 2.4841285 6.949531 4.467772 4.567787 2.8731537 1.310657 0.73908633 -1.1785256 0.92934334 0.50734717 -0.37301555 -4.0736685 -1.9645358 0.7854142 6.9236054 -3.777295 0.7119288 1.6730938 4.1919 -2.4646509 2.7368743 3.4354239 2.3861482 2.2766047 0.037245646 -4.1763535 -2.7578263 -0.50009334 2.4074383 -2.549476 1.4162711 3.8328362 -2.1115475 -0.45525923 0.9039582 3.2615461 -0.2658325 -0.23003668 -0.26769042 0.6516474 -5.621421 -1.5056095 -0.8956282 0.6698477 -4.1281805 3.0597382 5.9820833 2.8100471 -1.1394578 -0.98954535 2.2790098 3.3781676 -0.897276 -1.1876543 0.6292971 -0.42341095 4.4652376 -3.260879 -4.0151577 -2.0377584 2.6700413 0.23832655 -0.21893072 4.2190213 3.5682058 1.9623569 0.2704315 2.1831207 0.034685522 -4.275657 -0.5126818 -0.34367037 -0.43921852 -0.79188794 -0.07717647 0.2899354 2.0401683 2.5769293 -4.276922 -0.3442348 -5.087102 -5.2973366 0.056967273 -1.3170826 0.89698064 0.62740695 0.8812216 4.9503565 2.1681318 -0.512192 -1.0523677 -2.299846 1.7623543 -4.9051514 6.7650504 2.0122004 -0.009454038 5.1261606 3.2934203 -2.209372 -6.80831 0.18329917 3.4265292 0.5743941 1.4766895 -0.11677176 6.2777014 4.99952 -3.6768935 -1.5483774 -3.215344 3.5201871 5.64013 -6.4024186 -3.6154897 5.2928634 -4.4401364 0.9865875 1.1521972 -2.550837 -9.516614 1.9119076 -1.0803559 -1.3158472 0.62839955 2.7586877 1.2714411 -5.0946555 -0.3939508 1.3050094 -4.8738956 -1.2131832 0.67557627 -2.469324 4.721057 5.701168 -1.0005877 0.23330292 2.3613074 0.380949 2.3273582 -0.41557676 1.5411074 -1.8766683 4.3802133 3.8041484 0.61087495 1.3334464 3.7649713 -1.6652753 -0.38398325 -1.0703104 0.3932008 -1.3843982 -4.048013 3.929407 0.29983956 -0.111454055 3.9089706 2.6054053 -1.2405324 -2.5513692 1.4913921 -0.6778272 -2.8050528 -5.395697 1.3719579 0.28636533 1.1583867 -2.5174077 1.3205955 1.7224784 -3.4110398 2.9258745 -0.5242128 -3.068757 5.2805586 1.9072224 0.74815077 5.6371465 2.559879 5.002049 3.098763 1.4491234 1.1192122 4.870529 -0.53020775 2.2097452 1.458188 -6.733122 -3.0341358 -0.42606446 -6.071606 -1.4885739 5.7839837 -5.0662875 2.6619961 -3.2702293 1.0013448 6.4514933 1.4077029 -2.855137 1.427572 0.31392208 -1.8536478 1.1767235 4.0943427 -0.15532967 1.8990593 -3.189272 -1.3660556 -0.9562771 -0.65549207 0.7788872 3.9899774 1.6207999 -2.91638 0.36284953 -1.1246519 4.490184 6.3957157 0.42211258 -2.9788578 -1.1344887 1.4790558 -2.923939 1.5964586 -4.014331 0.09494339 0.818964 -4.9717546 1.590913 -3.3438916 1.4806315 -0.27245194 0.356264 0.9128102 2.9465306 -0.04430732 0.7233862 3.3914132 2.8435984 4.351524 -6.561327 2.8531265 2.9202828 1.4838527 -1.705895 -3.8655572 -1.3236921 -4.2412796 3.8811507 2.9220247 -1.8076571 -0.6628398 0.66012734 1.4131116 0.96735674 2.9114964 0.6072167 4.7793365 -4.2783337 1.0764098 -4.384122 -0.21142957 5.466925 -1.9749541 -0.81416184	N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine N-oxide is a nitrone that is the N-oxido derivative of N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine. It has a role as a platelet aggregation inhibitor and a neuroprotective agent. It is a nitrone and a member of pyrazines.
91859194	-5.759465 10.725763 5.6997457 -1.1392566 1.0520124 -32.390587 4.197087 -1.4116428 19.575554 7.3592834 -0.6774558 -7.710665 -15.403411 9.724581 8.221471 -3.5671203 8.99098 -14.994148 -38.85604 17.999313 -9.655495 -26.591217 -18.312843 -8.078963 -14.456546 3.8362732 4.651675 10.116874 2.9451632 -11.189054 4.136241 -3.2302008 4.973724 14.736137 27.43557 1.0781286 -8.228348 16.765821 4.192679 0.70704514 -17.502058 7.572275 -2.83418 1.5882474 -5.4376054 -0.75004864 -1.3703618 10.969331 -1.5810851 34.67314 12.175039 -5.042109 16.84191 2.4117656 26.232655 0.5606945 -6.3369484 16.808592 -5.6978655 -3.2349305 8.021866 -11.694769 2.5785868 8.926706 -11.014401 0.910653 8.181755 6.8567815 -1.0181133 -12.47413 1.6649041 7.402501 -19.142365 7.0555077 -0.17824072 -10.7527485 -28.933426 17.754078 -0.81827915 4.4573812 -17.615816 -12.166772 -9.233307 5.454118 9.56197 -4.779584 14.41142 3.7152333 13.425796 -5.469313 -3.1878703 0.08023859 -0.19542286 7.294436 -3.7782874 -6.744663 14.951102 4.4782324 0.7085661 -6.4998794 16.204132 -2.0236208 -22.550817 -1.0994339 15.217936 6.325979 -3.0278244 1.3593924 2.492064 9.276597 -13.0637 9.690653 5.138772 -2.9285152 23.641457 -15.940375 -6.0341725 9.595409 16.779943 12.873102 14.628397 5.258273 -17.570309 -6.56999 11.375341 -31.99914 27.815165 13.542369 -20.744406 14.160446 0.1460361 7.9824905 -21.917852 27.872103 34.688725 6.7963943 7.7577767 -5.7449765 26.894712 22.94883 -12.401532 -0.71764356 5.101503 7.403906 35.67184 -13.138044 -12.640658 26.91842 -21.0533 2.8084126 13.714691 6.650217 -16.303696 7.61667 0.33330643 8.207686 29.945915 15.824972 32.684944 -8.145982 -30.863655 2.0008135 -14.687805 -1.3275516 9.636143 -4.486643 44.958767 13.836848 -18.933142 -0.06663009 13.782713 19.09506 13.336126 -2.571475 -5.1853023 0.4490944 22.209133 21.882608 -5.6913695 -3.661219 -17.21868 3.323335 -16.64258 0.74340427 1.7510061 -5.982968 3.5611324 -12.552182 5.4509535 -1.4507155 11.72355 8.752653 4.960775 10.290356 2.2623417 11.197857 3.2061377 2.0252109 3.9775302 3.7277675 0.28238422 -3.0632217 8.81148 22.25925 7.763297 -1.5009921 -2.9700067 1.074539 -0.7007704 12.322981 3.5968847 -4.571686 -11.845227 -6.112576 -8.328434 14.484588 -3.8069484 0.22760358 7.74689 -9.2320385 -3.0914154 -0.26744863 -2.194499 15.518456 -7.0198765 -15.143921 -15.952942 5.5435877 6.7459087 8.300552 -0.18391213 3.9060228 3.530652 1.9314578 -3.913648 2.6240315 16.85313 -1.4784713 -22.737543 -10.598897 -5.01624 -1.6459637 -1.4647813 -4.5218797 13.761985 3.670266 3.2461352 -11.738248 -4.4988356 -4.199047 6.1461844 5.8597155 -10.027043 10.398669 9.821106 13.996893 0.7276721 -23.493198 -10.06526 6.459711 -11.52464 -9.788659 3.1472073 -2.4283242 3.1453352 -5.8897877 11.459844 9.440306 16.934992 -3.698715 1.4969363 0.22338611 2.8802414 2.0490394 24.069975 22.23135 -3.307247 -10.760723 12.3099785 11.230668 -0.67096627 -4.2195377 4.7122135 1.2794635 15.70443 -14.669995 -9.377749 -6.503073 19.843824 5.6394415 9.126594 -11.032815 28.791319 -3.436479 6.515813 -25.422556 -4.596031 -6.1590104 13.423954 6.670175	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[beta-D-GalpNAc-(1->6)]-beta-D-GlcpNAc is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc.
70680378	3.9154265 8.280617 3.5882542 -17.040209 2.8066242 -11.001127 -5.38041 11.219047 -11.929678 6.2148466 11.304225 -17.711927 1.3459135 -5.933416 -3.3994553 -7.7035155 -4.1254196 10.062169 -19.090023 -0.97098076 -12.538675 -7.909312 -0.9973448 -26.593452 -5.517952 16.092794 2.733037 17.234632 -11.657922 -10.180245 4.0119762 -10.859904 -2.8195164 11.9999275 15.242953 12.659943 -11.144719 26.836061 -6.5778975 14.557227 -3.6141572 -19.961092 -1.662384 -3.7925122 -20.70368 -1.2499582 -5.569614 7.635387 -1.8116509 14.868755 14.092381 8.113614 12.149744 10.738899 9.589738 -14.83253 4.1746187 -0.8921358 1.6250098 -7.888116 -4.326702 -22.670362 4.3857627 25.369047 11.605396 1.3102291 0.103138864 -1.338198 4.9569497 -5.6363554 -1.136967 -2.3625634 -9.8158045 11.02053 -5.423112 0.99432147 -2.9637194 11.631674 2.8136032 4.1491594 -15.230778 -2.5602558 1.0520039 15.187424 5.169554 -2.0377145 6.9194098 5.614651 25.789474 -11.6787405 4.735584 12.126026 10.651846 -3.0718472 1.927882 -0.5370902 0.9454585 1.6712656 8.22709 16.601896 11.182925 9.557087 -10.063047 -1.6837493 -15.664323 9.659627 1.2298918 5.890703 7.5877376 17.807934 -10.933404 9.925456 -16.905725 -3.896018 2.8905497 -3.4897835 -4.662884 9.2995 11.818301 21.10428 23.210152 9.4017 -13.772322 0.8267701 8.202087 -29.806421 14.845196 23.089626 1.3452117 11.32897 24.375393 -14.05735 -8.003515 8.253797 13.049861 -7.541055 8.478168 5.3451614 27.890133 -2.7337768 -14.190257 2.37663 2.7666616 11.302511 22.191368 -31.56453 -10.91239 21.709234 -17.584843 1.4958357 6.0010586 -2.0382206 -14.206447 7.778806 -10.794458 5.688262 10.140387 20.907938 29.104506 -1.6703593 -18.735863 4.9632916 -11.058601 -16.132658 15.17553 3.61174 11.936699 17.97137 -8.416422 14.054673 5.9408765 19.048527 -3.6628017 1.0500484 -6.342072 -2.890586 27.751802 12.267372 -27.560246 -29.032736 2.6760044 3.1126027 -9.932447 4.035548 15.148149 10.265219 -4.0093527 1.2635682 11.518278 20.420732 6.0671477 25.594471 -6.927677 -3.0973825 -0.5770395 2.9632132 1.962278 14.442073 11.75226 3.0273542 -11.815453 -1.5384023 7.1564507 7.315818 4.1013036 -16.64773 1.8429563 -0.13206866 1.3733791 0.07213278 -7.035352 -2.4676752 9.742405 -18.535597 -0.53586555 -1.057262 -14.078151 -3.0027666 16.817327 -7.8740506 -6.907024 11.6656885 -9.572214 9.019598 -36.382133 4.818171 -10.7745 1.2373216 -14.635762 17.76273 -0.32024723 3.7065475 -12.310535 -8.921045 3.1749167 -1.024456 21.096224 1.3616741 -9.4377365 1.7409508 -3.2717519 -6.7751594 7.745841 -6.083181 8.613208 9.018158 3.2681563 -6.3658733 -9.162423 16.056498 12.710218 -1.4608155 -1.9450078 6.0234346 2.9139838 -8.281392 12.744169 -13.830439 -14.315156 -7.3979573 3.5267386 -11.557423 -1.8059288 -7.525803 11.354341 0.4616565 3.276165 -12.081241 16.03457 -7.253636 -10.611529 -9.138886 0.33707023 4.628204 2.670186 22.880457 -7.3613358 -6.629401 14.584471 -9.223171 -12.128184 -0.30488977 -5.9436746 -2.9740038 19.329298 8.670507 1.1480712 0.1237742 14.255429 12.389519 17.149067 5.1846633 12.520966 -2.338056 5.4598246 -15.438286 10.207655 -0.608217 8.530371 9.586444	N-octacosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
72715840	6.5435796 22.13972 4.3132067 -9.5165205 6.72202 -27.540466 -3.6980085 17.611021 3.5591726 14.416801 17.309544 -16.911856 0.525754 7.4339943 5.5730114 -10.113995 8.372718 1.812593 -37.2676 15.1497345 -20.575073 -18.987709 -19.027245 -22.378735 -17.769735 10.192644 5.540212 22.114008 -10.089281 -16.555365 -0.44410238 -1.4696982 4.290871 19.019938 22.868298 10.9320755 2.4895751 24.433403 0.23891583 6.5991178 -12.935746 -2.0671465 -5.6957936 -8.703417 -23.550241 0.55900884 5.799882 1.5827525 -3.407879 12.222213 22.989433 1.3672377 14.121088 14.05649 19.769402 -7.9462 2.0814805 -0.49888146 -6.9448676 -14.83862 3.978755 -15.939285 11.639953 21.853964 -3.9063802 -0.33320895 5.72892 2.041263 7.6709585 1.6574926 2.1030223 7.673701 -23.122803 11.489027 -1.9932979 2.5159156 -19.578709 11.996645 6.8583503 7.823857 -11.5659 -10.878452 -0.6825529 12.746656 3.1021297 -3.2575562 11.358374 7.7965426 20.678572 -13.462347 -3.7187374 1.0246894 10.697131 4.0714545 -6.100744 -2.1727412 14.713803 -3.7309766 6.894372 6.067765 12.546817 10.294195 -14.607786 -2.864038 -4.355776 0.35623893 1.7214675 0.24507123 9.309547 25.049194 -19.32476 -1.5239654 -16.204334 -4.4203324 13.9007015 -3.8363159 -4.263716 4.93135 15.216463 18.526546 21.957554 0.0879851 -26.666271 -0.8739083 13.286404 -28.243685 31.643255 19.79664 -5.100354 23.204716 17.285873 -2.6767797 -19.765028 20.717876 30.127321 -1.2964082 9.904209 1.1121804 33.87899 16.960629 -3.7600842 -4.4818473 5.5290647 19.183226 31.95981 -30.60587 -10.449767 31.084915 -27.7149 4.110268 17.23329 -0.5729055 -26.884079 5.5244145 -9.567503 7.527755 22.093992 25.229279 30.956825 -13.01328 -19.66757 2.8111978 -23.87294 -12.608858 12.092044 -11.109842 33.30386 16.748184 -17.605324 0.5935247 7.955199 15.099369 12.230225 -5.6034822 0.2975587 -6.4637847 30.760782 11.157445 -7.490266 -8.505283 2.7164154 -3.3684683 -9.821604 -0.9346546 19.08153 4.3053637 -3.8219492 -4.655626 4.3716264 2.2329354 17.807823 16.70683 3.2501175 -5.8438826 -4.9248824 9.689073 5.1303053 -0.8807594 0.5532876 -1.5058455 -11.446428 -10.035583 13.901856 17.646965 2.7528994 -1.1136036 3.5060487 -3.9903286 12.7298975 12.680237 2.7426348 5.6870813 3.2969337 -1.4433067 3.571068 10.332183 -9.314558 6.582864 16.8797 -2.877071 -5.169785 -4.482996 -11.673761 11.338797 -24.241037 -8.185888 -8.363723 2.9495432 -1.1970263 1.8673656 -0.20484363 13.494714 -9.88937 -7.2331643 -1.3414502 1.9331583 22.44031 -4.2060237 -6.524625 -5.5682707 5.006197 -1.4406551 -1.1162999 -6.0983133 12.744937 -1.0193061 1.8624603 -9.986491 -6.123157 2.7870219 17.877882 7.355081 3.900757 2.2060697 -2.2196429 6.4521713 8.653959 -24.275978 -8.489805 -5.4243817 -2.7702153 -12.9454565 -5.3480654 -4.0106263 7.337175 -3.5868301 10.976199 -0.23767 11.91951 -8.841066 -3.3716657 4.6881347 14.311189 -0.34704292 21.054193 11.840391 -5.7753468 -14.377253 2.1234553 -0.20462298 -2.1031396 -5.1394353 -8.581997 -0.8187979 15.22719 -8.182877 0.56323457 -6.6833076 12.547247 -2.1810691 17.897276 -4.422457 16.944704 -5.6212516 3.6231127 -19.579437 0.606117 7.936931 9.730829 9.666976	(2E)-tetradecenedioyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-tetradecenedioic acid. It is a conjugate acid of a (2E)-tetradecenedioyl-CoA(5-).
12232	-0.36221206 -0.03934808 0.20101982 0.14422165 0.889737 -0.15860842 -0.7684827 -1.1328919 -1.4490509 1.0406411 0.93980896 -1.0892907 0.59017116 1.9755429 1.0497694 0.14152196 0.57206905 -0.9737011 -2.0049827 1.6899232 -0.9737364 -0.38516992 -1.323978 -1.6480703 -0.38679045 1.761028 -0.22245175 2.3226213 -0.8014716 -1.9994427 -0.791538 -0.2609173 -0.57809305 3.0576878 1.7301233 0.23323795 -2.3130164 1.3180785 0.73669946 0.30051017 0.7345752 -0.18268387 0.5656031 2.0440335 -0.8913971 -0.6872136 1.2195274 -0.8086843 0.46587747 0.5734427 0.5250547 -1.1530844 0.5842797 1.0794312 1.2569128 -0.27001235 0.92728454 0.21254428 -0.60537416 -0.6619373 -1.2911148 -1.7238846 0.8275904 3.2006366 -1.0919633 -0.6932235 -1.0819356 0.53286964 -2.0350606 -0.12955748 0.096782506 0.36234528 -1.3473666 -0.38804024 -0.20072511 -0.08046298 -1.1532966 -1.0859323 -0.2806653 -0.14655145 -0.95079136 1.5000546 -0.25609505 1.4303334 0.1706219 -0.33732703 -1.052656 -0.18270099 -0.028471574 0.10209304 -1.2803442 1.385175 0.42663437 0.9466477 -0.1996955 -0.2679519 -0.6721384 -0.29066342 1.0231704 0.11307802 -0.046883583 0.8106853 1.1440365 1.0551373 -0.33456907 0.16198996 0.39917916 0.4573598 -0.44840562 1.9279339 -0.4533714 -0.7840443 -1.7134303 -0.40077138 -1.2822142 -0.9463779 0.30859232 0.35584772 1.0291564 0.42492968 -0.09170643 1.0357811 0.8872681 -0.22239977 0.7176207 -0.9508085 2.29346 -0.07869144 -0.3557682 0.7365119 0.99494165 0.0074965293 -0.956862 2.117236 -0.67186004 0.19394249 -0.6574952 0.72409004 0.8078622 1.4058173 -0.46065575 -0.09020907 -0.117323846 1.0432348 1.65797 -0.16736102 -0.2889586 1.062202 -1.2296422 0.86673754 -1.0801644 0.2927412 -1.2387236 0.6887313 -0.3326151 -1.2170267 -2.02953 0.52686346 1.1463454 -1.3983676 -2.2043412 0.4019823 -0.5056713 -1.1687398 0.16315234 -0.20483786 0.87287426 2.33197 -0.65132695 0.2658551 -0.3549401 0.63650864 -0.4784236 0.71358275 0.17237744 -0.4388801 1.8868572 0.92175287 -0.48890653 -1.2933931 1.0845103 -0.4167248 0.44744456 0.15872449 0.983204 0.43488544 -1.9983144 -0.876564 0.52572227 0.80160373 1.3190907 0.4099953 -0.074382424 -1.5508413 -0.27908337 0.06568157 -1.2605821 -0.6283567 1.7488406 -0.64559436 -0.03383083 -0.778305 0.15971766 0.83523893 -1.4527674 -0.07761794 -0.046229996 -0.17684153 0.8733005 -0.56908524 -0.8831457 0.5359242 0.34535128 0.4413606 1.2492878 1.775751 -1.1782048 0.85913694 -0.32875916 0.020529084 -0.60057557 0.09673938 -0.07357709 0.2693958 -2.2129195 0.4597478 0.7125077 -0.7784069 -0.3703016 0.13598704 1.1671823 1.0364552 -0.71759677 -1.1661938 0.17910728 0.95813316 0.23918717 -0.096686885 0.5175679 0.11476052 1.1151451 0.6778198 1.5669887 -0.8456476 -0.60628533 -0.5178061 2.1729093 -0.9434631 -0.50030065 0.1375739 0.011615545 0.015090173 0.52255833 0.09922519 0.0046005175 -0.2161515 1.3921807 -1.4393415 -0.6328012 -0.32682183 0.95817375 -0.06467346 -2.7684164 -1.5536592 0.2532394 0.8490783 2.294627 0.13443607 2.3093297 1.0488235 0.3618627 -1.2360318 2.038538 2.2760494 1.1041689 -1.612895 0.746486 0.110297024 -0.14202628 -1.9171476 -0.8810994 -1.0234435 -1.2977927 1.3732104 0.7822179 0.7890193 0.77303874 0.27034926 0.7321748 0.7071822 2.6143417 0.53649336 0.5638479 -1.1071415 -0.1621075 -0.98200023 -0.48475772 1.1109481 1.0738343 -0.7499211	Dimethyl disulfide is an organic disulfide that is methane in which one of the hydrogens has been replaced by a methyldisulfanyl group. It has a role as a xenobiotic metabolite.
91825561	4.319691 10.671366 -2.94806 -6.7901583 -10.445576 -10.875156 -9.176616 -1.3346593 1.6874577 10.209156 13.049863 -9.52825 1.8936298 12.93211 3.3730197 -4.0829024 16.906286 -1.7933344 -18.245438 5.3483915 0.38303947 -16.707237 -9.794358 -2.7075179 -9.541418 -3.3341236 1.2357122 21.407866 -2.4406106 -10.603678 1.4279199 -4.1242924 -3.042756 9.13261 11.883928 3.3002925 -1.7739935 9.600247 -0.77407324 -0.24164964 -3.9230492 8.979726 12.280858 -12.788233 -2.5817552 -10.703305 1.6015749 -2.9973028 -2.2029755 8.933134 14.790874 -6.0957727 7.787596 6.058549 4.889934 9.831447 -5.2830286 2.087216 -3.2940333 -1.4833897 6.4749036 -8.921368 -7.5939655 18.601173 -5.6916704 1.435603 9.4660635 5.1887445 6.6077113 1.4273344 -3.4996696 4.2747993 -12.110594 0.8729439 3.133259 -4.711159 -13.1388645 19.073698 8.546404 13.404876 -5.2858734 -5.5195246 -0.83599335 11.613495 4.276617 -6.9029026 2.6158693 -5.810486 20.020416 -6.6308575 0.79231155 -1.773072 -2.9413397 5.6668825 -4.832607 6.6161966 7.6298323 3.9127636 -3.848234 -5.616993 3.6504495 -17.48482 -14.158199 -4.1519985 5.4280357 6.98697 -5.5820937 -17.558762 -1.3353508 9.91402 -8.52852 1.4575038 -6.163258 -3.7984543 12.342963 -4.011197 -0.20943773 -2.2521608 5.940062 12.170448 3.454019 1.4576818 -3.7721446 -4.8807225 12.41033 -20.499723 16.41774 7.0830517 -0.9954079 14.1028 5.3178697 0.5052989 -16.316753 9.440372 18.09924 6.855599 1.6807238 4.2770925 17.356258 15.990851 -8.518003 -2.9907057 -5.950986 6.444838 10.008151 -17.746378 -7.7627316 6.24337 -9.837877 -2.5242388 -1.9811059 -0.9826641 -18.799604 5.3732347 7.0207844 -2.113929 8.582094 8.106057 10.890553 -11.560632 -11.196284 6.1007533 -4.3076973 -9.6695795 -7.258534 0.13158259 20.025942 10.626341 -16.710348 -4.404854 3.096116 12.895184 4.6381884 4.360319 -5.310573 -6.3354654 6.3977857 13.910862 -4.4223976 2.0704565 -1.1332633 2.6271837 -17.624147 -2.8188057 3.8221145 -0.90172434 -15.639385 9.13621 3.0322754 2.1404915 9.561767 7.179094 7.360898 -5.750677 2.8955388 -3.8686163 19.53738 0.3136777 1.9839346 4.6165047 -4.044538 -4.961091 4.8008056 15.672916 2.9207425 3.1388664 8.438998 0.36394602 8.294981 9.735205 -0.5767816 0.6496769 -2.8330321 -14.434171 5.844283 3.3033202 -2.4023807 -2.7691884 6.0108852 6.590879 5.5788884 -5.9777503 -8.727467 3.511226 -8.716578 -5.170548 3.9830568 3.2985005 1.3498755 5.345721 7.2121434 8.253619 4.016387 -8.6643 2.0268826 5.494656 2.89809 -1.9592592 -7.6486998 -13.670591 -2.9576337 1.9543546 -10.337127 1.5395509 -6.16033 -7.809367 0.08861467 5.119018 -6.022355 -5.626205 5.8339357 5.418026 -6.3965073 -2.352823 -0.7829736 7.4676733 5.0728784 -5.002652 3.8998532 -2.109176 -7.1458073 -6.360902 -4.355429 0.5156916 -8.646193 -1.8993552 -1.6144781 1.6415795 4.6740413 -2.6179156 -0.581832 -5.9233327 -0.34279552 19.408556 9.804279 -2.9546342 -2.2005944 5.7024503 -0.792067 -4.5019035 -24.541563 -4.4841 -6.34091 7.179978 4.1836267 -8.165953 -6.0298085 -1.7946868 16.497877 2.6454773 10.252129 -0.44958252 20.76396 3.105082 -3.4212244 -20.762777 6.362816 -4.836624 2.6932278 15.269665	Trichagmalin B is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a methacrylic acid.
57397239	8.8393 3.6144226 0.34284258 -2.6565883 -6.850935 -3.3784425 -3.5326014 -1.2411311 4.0794377 11.970514 11.585249 -8.159446 -4.3764477 15.316565 4.425531 -0.23624514 22.484556 -4.1580863 -13.016741 5.044233 -5.0163107 -14.931361 -7.25084 0.09424934 -12.942659 3.0024226 0.38552603 20.631317 -0.7233708 -7.5895987 3.099075 5.4458556 -0.9375862 9.970828 14.752573 -0.26050436 0.624894 5.2769804 -6.8716445 -0.28367186 -8.663707 4.679967 17.14004 -5.820284 -3.5480804 -1.5610845 4.1235785 -1.3977137 -1.7560475 7.173038 6.856415 -7.3382864 8.674012 -1.2970268 4.4898424 15.14453 -1.3653321 10.4119 -2.2065542 -2.171005 12.053954 -11.636668 -2.0461907 17.786833 -5.414273 -6.405183 4.407313 6.136137 3.8004127 -6.3708787 -10.461159 2.801724 -11.477574 0.83601093 7.1010365 -5.6010265 -1.0199343 12.396765 5.2771926 3.91035 -3.8944423 -0.38945103 -1.4296339 10.725108 3.2313168 -7.8859367 6.979016 -6.3000555 13.643291 -3.9331193 6.7010565 -3.8468037 -4.71256 3.698411 -0.69064873 7.634203 0.92142946 7.9822283 -5.042819 -3.325871 2.8203156 -12.046118 -6.947331 3.5287168 9.054419 8.379765 -11.221335 -9.237587 -4.373277 13.27125 -13.056051 6.780409 6.0204296 -3.1270587 8.483862 -8.512758 -0.7295017 -2.1404948 7.571454 11.326835 3.669662 5.524872 -4.100425 -3.4254773 10.070379 -15.543471 12.280755 3.929301 -6.2774096 12.793408 0.46894583 1.0501014 -12.116276 3.4921577 10.460054 5.5411673 5.9481153 5.421232 12.239087 9.488323 -11.396822 -0.6281648 2.9276881 5.86645 3.3595257 -8.887455 -10.488602 8.470347 -7.7974067 -0.17904587 -6.1074276 -4.02715 -9.040844 5.793196 6.8973937 -1.5788413 4.893814 6.2757726 11.53267 -6.225132 -6.265467 3.5514693 -8.621674 -5.059535 -18.59619 2.2895386 14.69682 4.5521674 -8.3807 -6.8764477 3.2470508 9.795375 0.6850145 1.896069 -3.9949343 -5.8178263 -1.9701362 11.167329 -3.4391556 4.558359 -4.9263177 5.2871914 -8.997476 1.0030184 6.187994 -0.52083004 -5.266054 0.103834085 3.2469368 2.8437955 9.520777 5.3742986 5.656293 -9.228879 9.158699 3.8651748 7.50292 -3.8249187 2.3032186 6.0760126 5.6377487 4.25386 6.819194 10.321687 3.650175 6.1815276 5.8762255 -0.24110417 3.9632165 7.7732716 2.0003786 -0.20405155 -10.266304 -8.9115305 2.5001776 4.204006 0.41785455 -2.1622527 2.0758452 3.3726993 8.131129 -9.565178 -5.612188 -0.9373393 1.7728335 -13.375826 -5.532725 3.199316 2.9209285 9.142346 -0.8127131 1.1917939 4.9089527 -1.4144728 0.70381993 4.0949483 6.314383 0.37779343 -3.6536732 -13.434253 -7.410909 1.6767571 -6.3153706 2.5385563 -7.816882 -0.36886647 -2.1487744 7.732836 -5.5397964 -7.215032 1.6151909 3.8770056 -3.1552901 3.3234699 0.05495411 13.154952 5.911389 -6.1114626 2.0598063 2.447458 -11.703102 5.4038715 -7.232679 -0.7589086 -5.0179563 -7.289805 3.428049 -1.788981 7.9525127 -3.1036892 0.13998549 -3.9665627 -4.569499 10.538133 11.492858 -0.6157252 -5.5414786 1.5029005 -3.6222253 -7.5255475 -13.805468 -4.6613226 -0.45260644 -0.20185852 -1.720568 -8.714257 -17.72663 -2.2519052 14.640699 7.105216 6.3722367 -3.5247018 20.338245 3.4496465 -6.8780246 -18.369785 2.1262765 -1.1092321 3.432647 7.393033	3beta,15alpha,22-trihydroxyhopane is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a triol and a pentacyclic triterpenoid.
6931571	-1.3452351 1.5444407 0.5574616 -2.7042725 -0.29376516 -4.6358557 -3.165774 1.25887 -1.5998751 1.6248337 3.9776487 -4.4679403 1.2139478 5.0297127 2.3777351 -1.7693496 1.9296952 0.70313 -5.371839 2.9104204 -2.9655888 -2.8466861 -0.18678021 -5.0661716 -0.021167979 0.8568775 0.49423736 5.3966546 -1.8964239 -2.2552505 -0.87841046 -2.5401561 2.0425498 2.9795039 0.50461125 2.446485 0.5348421 2.7680364 0.32032022 1.6059655 -1.7358685 0.345681 0.9125832 -3.2192483 -0.7666054 -1.9590018 3.6216218 -2.439849 0.058711782 2.94948 4.0755706 -0.12799269 2.3462589 3.239962 -0.0031116083 0.69206065 -1.4139651 -2.8402317 -2.0489907 -0.6862251 -1.6434177 -1.8310909 -1.6161337 2.395896 0.36242443 -1.0499575 0.65367013 -0.40881413 1.2147055 1.1979398 1.793408 0.93503577 -1.540654 0.55371743 -2.4259787 -2.21543 -3.559338 3.8932567 2.908657 3.7541242 -0.21155734 -3.7911122 -0.43329275 -0.46572644 0.9191012 -0.7667645 -1.1727403 -0.091446236 4.198656 -1.1663413 -1.4089228 -0.8023186 0.45977694 0.3226019 0.92835224 1.1338296 1.3756491 0.11321886 -2.1813064 -0.35123295 0.8548325 -3.0519295 -3.8056793 -2.5747235 0.15440428 1.5721097 0.13624759 -4.287993 1.7004565 1.1081587 -2.3458138 -1.4670403 -3.9222903 -0.5254365 3.5524533 -1.6399584 2.936011 -0.5381456 0.8344723 2.8638039 3.4629982 -0.43128288 -3.038341 -1.0419987 3.4862766 -5.0125384 3.0137498 3.855513 -1.2476045 1.0024897 2.9368658 -0.066468865 -4.475183 0.28960407 4.612504 2.790848 -0.5742844 -1.3346341 4.968934 2.7213807 -2.5800352 -0.30697647 -0.8426213 2.7059424 5.778402 -5.8799024 -0.86228174 1.0972337 -3.145978 2.4035368 4.0751147 -1.5768057 -7.5109673 0.6104158 -1.7263087 2.1094346 4.006251 1.3189832 2.1558301 -3.3843102 -4.657851 0.9196177 -0.93426764 -2.8288362 4.6974177 -3.1668394 5.213724 3.1922255 -2.391929 -0.39281762 0.9401014 1.4169021 2.910314 -0.04779575 1.5461482 -1.6407107 3.6668234 1.717437 -3.2410233 -1.3874867 4.659808 -0.7864215 -4.333583 -0.86666745 3.230657 -1.0048873 -3.7379997 2.2165673 -0.010591574 2.427442 3.6731668 1.1260375 0.41437295 -0.77448344 -3.9174988 0.44794977 1.8616176 0.11039618 0.50985867 -1.4360794 -1.3076638 -3.3609343 1.9373803 2.8625424 -0.762346 -0.85926294 -0.23653221 0.373611 3.0817552 2.3402596 -1.6642792 2.5498044 0.55405194 -1.4994748 2.7983546 -0.6665505 -3.0169325 0.98001945 1.1915591 -1.1124234 1.8870602 -3.268697 -4.105548 1.1667929 -5.3923583 -0.6927634 3.6886606 -0.16277872 -1.5440229 -2.3650923 1.2562635 4.5009556 -1.0345758 -2.538312 -0.4287512 0.88599896 0.9581703 -0.18234086 0.21552488 -0.051795486 1.238691 -1.7704314 -1.5524156 -0.854669 1.6157832 -1.9742137 1.5440624 0.5229798 -1.8055589 1.0199809 1.845996 3.00171 1.3241735 0.5109735 -2.0440946 -0.54271215 2.2224302 -3.4227498 -0.024785465 -3.667643 0.50821674 -3.5720446 -2.1074584 1.5431423 -2.7292895 0.7332916 -0.8893567 0.086911544 1.3756862 1.4341196 -0.090633675 -0.82157344 2.537996 5.383175 4.99387 -1.2287772 2.4091263 2.1551821 0.22867492 -0.55249476 -4.9799485 -3.2918317 -3.6688051 1.6960986 4.4752836 -1.9222939 3.1269917 -0.6555746 3.8055534 -0.35797504 3.4503915 1.3388073 4.1859403 -1.6469454 0.91806066 -2.7456732 0.42264557 -1.0504543 2.7175956 3.4942956	Dihydroferulate is a monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antioxidant, a human xenobiotic metabolite, a mouse metabolite and a plant metabolite. It is a conjugate base of a dihydroferulic acid.
135403814	-0.9678295 4.6094337 -2.4079964 -0.4281066 1.0859671 -4.2684236 -3.9045768 2.993556 -0.23436825 1.2741511 2.7645226 -4.0439777 0.29365736 5.9770536 1.392301 -1.4909611 1.138866 0.5114589 -7.6856837 2.2706623 -3.006358 -1.5647511 -1.163465 -3.1248474 -0.8542263 -1.0836294 -1.3044779 3.0551813 -0.3749317 -2.6653266 -0.82740986 -0.5853147 2.5100236 3.2384028 2.0372448 3.0740297 0.59026664 1.3457092 0.8414372 -1.5353487 0.51965344 1.6851573 -0.13792023 -2.6872437 -2.1810405 -0.8939834 3.303932 -0.42769733 0.69957817 0.77417165 3.2588956 -0.59773594 0.9128434 2.5884328 -1.7995343 -2.3551536 -0.47627702 -4.0212173 -3.627045 -0.92083955 -1.1883429 2.052427 0.5921865 0.83103454 -2.1830096 1.0929121 -1.3517889 2.6162696 -1.6429818 1.8438262 0.2830599 1.1005902 -2.6489701 -1.2582417 -1.2524278 -0.22685319 -2.086561 4.4726486 3.7289813 4.3959394 0.65992904 -3.6225386 1.8305264 1.5708935 -2.8127706 0.36289346 1.7902298 -0.13365243 2.7314007 -2.173049 -1.8673888 -3.7111478 -0.076578625 0.8328271 -0.48053956 1.3263367 -0.4092552 -1.0076989 -3.2177892 0.27295724 -2.3274958 -1.7933733 -3.662775 -0.8450319 3.3205504 -0.4578287 2.3803203 -1.5062197 0.69316363 0.6641551 -2.2441728 -2.9064558 -2.9343693 -2.3397858 6.151826 -2.3832245 3.1013863 0.787228 1.874269 4.168685 1.9474635 -1.1399164 -6.280913 -1.4217699 5.5262594 -2.102119 4.6301003 1.8445472 0.4857499 2.0504825 3.7871404 0.513229 -5.5815477 1.5442891 6.1717987 1.550874 -0.24316996 -2.3166394 1.5481683 4.5839562 0.07564258 -2.450302 -0.04530504 4.3775353 5.662429 -0.36527234 -1.0992057 2.609781 -4.73039 0.29579616 5.4880347 -1.0480912 -9.830988 0.20796506 -1.3640566 -0.6532071 3.901691 -0.15615174 0.46684393 -5.9904613 0.49862382 -0.8130893 -4.9722443 -2.3363185 3.0714195 -3.5471356 6.274201 2.762702 -0.89949375 -1.8463395 -1.0221233 -2.5738306 4.3628864 -2.1638355 3.0632558 -2.0586858 2.4917762 -0.76775056 -0.5255298 1.3412229 2.934571 -1.1778135 -0.9368434 -1.3642008 4.2034273 -1.6077235 -3.491576 1.8023183 -0.098772444 -1.8069098 7.025738 -0.73710954 -1.4314151 -2.168165 -4.1353903 -0.22065923 1.1604474 -1.329937 -1.8484151 -1.7405506 1.8265407 -5.970372 2.011249 1.9172397 1.2944096 2.2205577 1.1228805 -2.5712051 5.1149006 1.4499394 0.045703083 6.044853 2.0686057 4.4000545 4.283608 2.4159143 -0.021401905 3.1985202 -2.259002 -2.1159708 0.71992594 -8.961056 -3.5073268 -2.392381 -5.4411273 -1.3665586 3.6698244 -4.2710147 1.1714482 -3.2049782 -0.44432223 4.892843 0.5793341 -0.74576527 -1.982205 0.29845172 0.49449575 -0.2669473 2.866375 -0.3313639 1.7511985 -5.06223 -2.513586 -0.15011524 -0.73197603 -1.6147033 2.8746195 -0.28628993 -0.82521784 1.8498464 2.5710967 1.9750925 2.4066777 0.7819855 -1.995249 1.5110528 1.9077994 -4.2147326 0.5076699 -3.929134 -1.1212091 -1.899357 -4.977365 3.6686645 -3.7981641 0.13477534 -1.5332303 0.794153 0.48392466 2.4365926 1.4351394 0.93352604 0.8436022 3.2721097 5.575576 -2.1975758 3.4290912 1.3974997 0.10449314 -1.8754394 -2.5375884 -4.5645714 -1.7554948 3.3122444 1.2829665 -2.2260303 1.8701376 -0.12153747 1.7544048 -2.267934 0.11517234 -0.09096774 4.196014 -1.9082232 0.3188685 -2.4673653 0.29182923 0.686647 -1.0038801 1.3989804	2-imino-1,2,3,4-tetrahydroquinazolin-4-one is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.
10429214	-1.438252 1.7301924 -1.0083559 -3.6863313 0.5526725 -9.930154 -5.957451 5.4069366 0.48817098 1.974846 10.308138 -11.815935 -0.47746602 16.168316 11.814767 -1.6485658 9.967178 -0.380354 -16.758884 5.8141313 -5.7135844 -11.328184 0.9268626 -6.0750055 2.5204067 0.6540482 -1.0101041 11.015886 -3.876314 -3.1764946 -1.1306539 -2.432363 5.7598276 5.046204 1.0590568 4.600577 1.2999302 3.917587 1.9234347 -3.8671055 -1.4050117 -1.0705459 -2.0806203 -10.823646 6.095677 -1.4369704 10.59376 -4.5720096 5.5526133 13.978155 6.224481 0.6783284 4.6645126 5.6360044 -1.4203625 5.3742847 -11.272193 -4.6863008 -2.4869785 -1.9074786 -4.363604 -7.786397 -1.0268006 1.9986011 2.3017921 -3.1056163 2.9999712 3.2199101 0.9109576 4.7236075 6.740591 -6.7811213 -0.63643634 1.3777215 -4.7657356 -6.527098 -9.145725 17.922844 10.517804 8.216939 1.1243993 -6.1433554 1.243512 -0.24931729 1.9601411 -0.5673053 -1.4642091 -2.2538912 14.073287 -4.6784515 -0.47063595 -9.197868 -2.286897 -2.4382305 3.6397617 0.7987945 1.3856534 1.4349587 -4.9817424 0.7656714 0.6551808 -11.687189 -9.684984 -2.7772062 7.1022778 3.7472575 0.2767346 -2.324456 5.7139883 -5.4088197 -8.364516 1.731478 -1.8407333 2.8205132 10.450952 -6.7270527 -2.1511545 -5.2945237 4.845003 12.39283 8.812461 2.3558161 -7.802992 -6.424331 9.978271 -9.007992 5.657185 7.459976 -9.029626 3.162446 1.606192 1.743079 -10.061566 2.6583989 15.45694 7.8775086 -4.3134933 -7.3915043 5.6605625 11.501811 -4.6943154 -4.912878 -1.8629377 10.104839 15.25597 -7.6003957 0.08849466 1.9696207 -10.033334 -2.5801232 9.836513 -2.384037 -17.645517 5.147064 -6.2554135 3.8764691 8.425799 3.151713 -0.5900347 -10.251507 -2.621183 1.1064788 0.5841752 -7.8874836 14.313344 -3.1112676 14.334897 6.126461 -1.8921983 -6.361967 0.8815992 6.809023 8.299217 -3.8994534 1.3642256 1.1879082 6.0741186 -0.21113917 -3.5081353 5.8755784 3.8032057 -4.6649837 -12.169964 -4.2054043 3.5577028 -0.32923365 -7.089822 5.4461327 2.4769876 2.655694 6.0404396 -1.8513782 -1.0350991 3.464871 -10.064041 -2.024573 4.960344 -3.2297847 -3.822828 -4.2800627 1.406235 -9.079842 2.8533552 5.244602 -4.724437 -4.406781 -2.2696712 -2.6068947 4.8606706 2.0197947 -4.2414517 6.8259916 -0.39441627 -2.7359614 3.3077905 1.540426 0.41396832 8.360526 -3.5901556 -5.4196367 1.8422059 -9.756435 -6.915831 -3.7952285 -6.8152924 -2.2686477 10.432359 -4.861436 4.437132 -7.3336663 8.01971 11.192837 6.4249353 -0.9710772 -7.199835 -2.230295 -2.4302583 4.566612 -2.9015741 -5.6901193 4.1634674 -8.879781 -10.079059 -0.45296258 5.330331 -0.7324683 3.4841485 -1.1863587 -4.2767043 2.685723 0.7195533 9.0570965 6.116395 1.6467462 -5.703253 -2.2445567 3.618682 -7.0000772 1.2715886 -10.723967 1.8344865 -6.0752378 -4.1214542 7.8581367 -10.502822 0.45068473 -1.9459487 0.19755448 1.9959912 8.34849 6.691795 -5.6395674 -1.8590641 14.814476 13.805215 -1.8878661 6.02858 8.139515 3.2373836 -0.25148407 -12.143332 -6.393354 -5.4468145 9.233251 8.191579 -6.6287956 2.3096771 -0.053265948 11.74968 3.8350465 1.5410955 -0.34573823 8.950144 -3.1062026 2.522116 -5.8470697 3.165905 -4.25698 4.216996 2.1015086	Eckstolonol is a phlorotannin that is [1,4]benzodioxino[2,3-a]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga Ecklonia stolonifera, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a phlorotannin, an organic heteropentacyclic compound and an oxacycle. It derives from a phloroglucinol.
90659847	3.7462308 6.7391005 1.4020779 -5.1724772 -2.817049 -2.8478975 -6.0574093 1.9467779 -8.192476 7.3171253 10.549203 -4.217376 4.823338 1.5551686 0.530155 -2.6697214 6.21746 4.375007 -8.443546 2.0959353 -0.77775776 0.28877455 0.008443937 -7.1690254 -4.9773583 2.1208897 1.2521714 9.210635 -4.7517786 -4.5867925 0.021733731 -4.682757 -4.1838713 3.627387 10.950968 4.948174 -0.33993688 8.772177 -0.040647924 4.5920954 1.4631658 -7.4020634 -1.1948154 -1.5143248 -6.053488 0.82523715 -0.6876056 1.3456972 -3.113505 4.162191 7.497209 3.7713652 6.0534654 5.599863 2.3617878 -3.8091047 -1.2586876 1.0549322 -0.0046422333 -2.3161857 -0.036666043 -7.617611 -1.8566037 11.930907 3.0600507 1.6655111 1.5251094 -1.3018117 5.7955766 -6.846353 3.2478232 -1.8295605 -3.5191464 2.4642553 -1.0974789 2.743337 -4.0706134 7.9162507 3.9487817 3.181673 -4.2300553 0.7920036 1.9488425 9.0517645 2.1497197 -0.19970982 -1.4153976 0.51826704 9.609231 -7.0952578 0.9779557 4.3989205 6.4469247 -0.7290604 -1.3730942 -1.5570968 0.6727194 -0.5273997 2.6706455 3.477298 3.6329942 0.744991 -4.5514407 -1.0052652 -8.586745 4.7606306 0.5496612 -0.8298414 3.5758388 6.4487085 -3.1956148 0.4676156 -9.836332 -3.353962 -2.5102623 2.028805 -6.8235984 5.203472 5.712242 7.0114107 10.747412 0.2551467 2.5369906 -0.20630348 7.402421 -14.97161 6.490954 9.37242 -2.6788619 8.108734 7.887988 -7.4304733 -4.5871205 3.266528 6.9092355 -2.998486 2.7066512 0.8283166 9.701823 4.038886 -3.3185322 0.2801885 1.6492342 3.2300441 7.721193 -12.836986 -3.4103956 8.625283 -7.5652094 0.6965897 -1.1809984 -0.82379 -8.408985 2.6578498 -1.06547 1.4506847 -0.11670932 8.843912 13.185479 -2.9892178 -9.516065 4.91519 -1.7889043 -4.477619 6.906436 1.4343197 2.4874687 9.144962 -3.4823713 5.3212495 0.9950761 5.575564 -1.6631092 2.265061 -0.08259378 1.2522548 10.942215 2.41805 -5.91538 -3.8473709 1.3651602 2.2231085 -2.958842 0.42770284 7.3159566 1.2856557 -4.8018737 -1.1999483 3.1824863 5.176166 2.4304845 9.21741 0.65914005 -1.4424866 2.1208398 4.243455 6.0521646 3.7128518 5.4676566 3.076438 -2.0630298 0.72248363 2.5365176 0.6845856 1.584191 -4.880814 0.8154514 -3.7359009 1.8091371 -0.5453153 -4.0317373 2.6557345 5.987373 -8.368391 3.5073502 -3.0113273 0.5900949 -6.948134 6.356229 -2.537008 -3.1114385 9.555321 -5.5594068 4.137 -15.208463 5.4714108 -6.4559903 -1.0087913 -4.257962 3.694378 4.5270476 0.7902279 0.35725537 -6.430029 2.767958 1.559546 9.6483755 -2.4460812 -6.4008985 -5.1452494 -1.2043803 -0.5522716 3.35081 -2.586186 -0.880605 3.348518 -0.7206216 -0.21564624 -3.2910683 10.107035 6.6623845 1.6937402 -0.6728345 -0.58735996 4.4770365 -4.729075 7.790336 -3.6562312 -6.642332 -4.829849 3.8128603 -3.2462656 -4.096142 -5.5106683 1.5153356 1.3650901 5.107451 -3.196089 6.934225 -1.2854637 -5.232323 -2.0701308 0.9439151 2.6795979 -1.3438315 9.289632 -0.5172974 2.3586185 7.33232 -4.684178 -7.628768 3.7857566 -4.7798014 2.0552588 5.7387 5.9292507 1.4355456 -5.9750853 5.6065173 6.3483033 4.57471 2.155824 5.7570853 0.58736336 4.468595 -0.90636235 2.697083 0.6481936 -0.15539578 2.8673103	Ethyl (6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (6Z,9Z,12Z,15Z)-hexadecatetraenoic acid with the hydroxy group of ethanol.
7967	3.1056654 2.5351074 -1.6773742 0.05732444 -1.8808222 1.0677769 -1.8882794 0.179986 -1.6204883 1.4003748 1.9550283 -1.5816827 -0.1643227 3.687744 -1.0338016 0.7474183 3.62238 0.6872123 0.05884797 1.5798665 -1.8289139 0.56335044 -3.2275214 0.020563286 -1.252135 0.44558614 0.09747967 3.8695362 0.49443522 -0.29252124 0.74542296 0.3104631 0.34326956 2.07864 3.6066074 -1.0621102 0.37090117 -0.39525342 -0.27606767 -0.11294415 -2.5239742 0.18040086 3.842472 -0.08342785 -0.43682164 -0.2782628 1.5501932 -1.3555225 -2.4313047 0.14616536 1.9104363 0.10665603 -0.7152046 0.117918134 -0.69083315 2.375827 0.3512898 1.0449451 -1.1220137 0.37716016 1.3852655 -1.1485592 -1.802955 1.0060489 0.32333335 0.746871 0.0026960224 2.192706 0.7830152 -1.1688887 -0.22779043 0.812533 1.0182698 -1.6241736 2.024694 -1.4670883 0.25530618 4.2729163 2.122836 1.6760411 -2.097907 -2.076788 -0.57711047 3.2591555 1.8554559 -2.223574 -0.06470205 -1.9539906 5.737093 -3.077322 0.9558013 -1.385718 -1.8108187 1.2498498 -2.0338464 3.1024878 -1.3201231 -1.1731789 -1.6658468 0.23796919 -0.019509539 -3.9691496 -2.9291444 -0.49000323 2.0648339 0.50077796 -2.4672484 -1.508808 -1.8494396 2.1199512 -1.602976 0.00042789528 1.6787065 0.44547573 2.4741857 -1.4737562 0.05706358 -1.0521375 2.216175 2.623173 -0.5935056 1.0441147 -1.7340764 -1.2745805 2.3563573 -2.210694 2.7765312 0.6689277 0.5150286 3.0731978 1.2919775 1.7374743 -4.385892 1.9444926 3.5549726 0.86250097 2.3229644 1.2694871 1.1901686 2.7627957 0.061443783 -0.39925027 0.45770988 3.0446553 -0.8453204 0.6995753 -2.5760608 3.022614 0.64931023 0.5175372 -1.7351718 -0.07694554 -1.812182 0.0798796 -0.3223979 -1.7093731 1.1683904 0.007511057 0.6948856 -1.3794268 -0.95219404 0.111544564 -3.9726067 -1.5337247 -2.6576116 -2.4413552 1.7293917 1.2427394 -0.01520309 -1.1794035 -2.501709 -0.44092476 0.9154738 -0.3524108 -1.211173 -0.35519657 -2.514782 1.1557144 -0.85357213 1.4191306 1.2850759 0.35273182 -1.9476541 1.1601232 1.5363872 -0.57749414 0.86636895 0.28753757 -1.3991803 0.7077328 2.0403292 1.7482476 3.5810432 -1.5713881 -1.9027059 0.97179246 1.4250032 -0.70649195 -0.20558682 1.0207585 2.166243 -0.48667985 1.4513543 2.349472 1.761364 2.294629 0.8793398 -0.17764847 -0.6921929 2.7950916 0.8052798 -0.9622663 -0.39662778 0.3342577 2.3843677 -0.12665953 0.12996168 -3.244392 -1.1955636 1.3641692 2.288113 -1.8329725 -1.0116205 -1.3040109 -0.067107305 -1.6121546 -0.20471239 -1.0840584 -1.0891619 -0.10271007 -1.8777069 -1.8371363 1.8171736 0.6731841 0.1834456 1.6718614 0.33405757 0.3012435 0.84205246 -2.0826192 -2.1343677 -2.7969372 -3.1726732 0.6641866 -2.979389 -0.1429666 2.4487402 1.3040122 -0.82090175 -0.69239604 1.7020764 1.0030531 1.7838776 0.35154366 -1.0313319 2.0018022 1.8247321 -1.7018745 0.22407076 -1.726064 -3.2170293 1.2256206 -1.5573424 0.9515208 -3.3574333 -2.135565 -0.3897601 -1.1168413 2.4047446 2.2152247 0.5244376 0.30673426 -0.5356929 2.8742058 1.7997226 -2.011559 -1.2232935 -1.670534 -2.2868865 -3.1036806 -3.483138 -2.5079913 -1.7986908 0.49276555 0.43405744 -3.1537995 -1.9422884 -1.8035779 1.7907867 1.3681207 -0.052181475 -0.22332083 1.4932673 1.1951319 -0.4109714 -2.3674073 1.0548043 -1.367068 -2.0768776 2.0611086	Cyclohexanone is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite.
12004204	-4.2654443 8.715346 -7.116083 -2.7879484 -7.269328 -10.101524 -7.9628544 -3.0603096 4.185454 2.0861557 14.96463 -14.700926 -0.7971239 26.617212 9.415852 -0.46474865 13.435218 1.7412815 -23.499485 10.218105 0.17885327 -14.069465 -0.22664484 -4.114585 -2.6765027 -3.7257063 -2.2748885 19.845358 -2.0426989 -5.9427834 1.3616412 -3.0799851 4.444685 10.801136 5.9542074 8.608118 -2.9622493 5.204043 2.311112 -4.7415104 2.0519507 4.711293 -1.7869942 -15.620162 4.9721556 -8.031571 8.757674 -9.601917 4.521569 8.647649 10.996934 -5.1267376 5.8088093 9.317162 -0.05014377 7.585803 -6.986054 -5.658933 -6.20556 -6.242468 -3.7186768 -3.5960317 -8.5453005 8.822865 -3.6032434 -5.070604 5.940485 10.630365 -3.3776333 9.081014 5.1666145 -2.389216 -5.7627754 0.18857431 -0.8252609 -7.4078636 -13.156063 21.326633 14.842315 18.419119 -5.3063426 -8.528873 -1.8779235 4.9421463 2.5141027 -3.8554873 -2.7198737 -9.75187 19.14098 -6.873478 -4.3747673 -2.492229 0.41387665 0.9493609 -0.4158768 10.040533 5.4031644 3.3229463 -2.728941 -2.5273738 2.219499 -18.126312 -16.197792 -5.2409077 8.5175085 2.8266966 -0.5104742 -10.4781685 -0.6069353 2.36173 -8.75444 -4.132342 -6.9102783 -2.8969228 12.078665 -2.8145673 0.10143077 -4.4513936 5.7462273 8.158245 9.0036545 1.1727564 -7.597289 -2.451807 12.636291 -13.477018 14.212513 4.084701 -9.869645 8.009487 6.9495792 3.136016 -15.857786 1.2706789 20.142649 9.432967 2.0796914 2.361742 10.303739 18.770283 -8.911549 -3.8409402 -10.945803 4.904624 11.509126 -9.722129 -8.187058 0.89492625 -9.717197 1.0407053 9.409937 -3.531876 -28.37764 6.8006487 -3.457821 3.5177004 13.02397 2.4005425 -0.46680456 -11.491095 -8.369315 6.7033176 -3.8550808 -4.811119 10.530565 -9.584928 18.259972 11.213856 -8.944443 -8.011123 1.212897 5.3966956 7.3385553 -4.31388 -0.49544007 -3.7566898 6.4175577 5.0427227 -3.2666621 6.251541 2.5519888 -0.25646907 -13.66981 -8.131719 3.4348154 -7.679408 -15.190734 12.558774 2.3421326 1.4124982 2.0088549 4.476834 5.216381 -2.2579288 -7.396383 -1.8874562 8.938235 -7.3515954 0.3988536 -0.32957685 2.4175215 -10.807993 3.407396 7.758897 2.0090935 3.4611173 0.26106024 -3.579256 8.1523485 4.5332284 -1.124448 12.789147 0.0004978329 -3.2485287 5.4502225 -0.16826344 -0.037571654 7.5967927 0.1507811 -0.095420144 5.317492 -11.268758 -3.0794942 2.73699 -9.654939 -7.1432447 11.031989 -5.5584784 3.5549388 -8.656349 8.834864 13.564123 3.191282 -8.671714 -0.48938063 2.4285843 -2.6023867 -4.322709 -0.754212 -9.874751 -4.0071588 -7.4825296 -9.998117 -2.0267937 0.35003582 -6.628119 6.261203 0.4165577 -1.6740559 -4.5785465 1.7548149 6.2444463 4.927429 0.5354079 -2.3930109 -2.294434 4.827053 -7.1945624 5.5849514 -5.167937 -3.7762525 -13.398482 -9.362608 6.0959506 -6.225254 2.5767493 3.930045 2.499022 0.9649929 3.6324022 6.3447323 -4.091752 0.99684405 18.604074 13.992753 -1.1126988 7.677568 7.576186 6.1651525 -6.329062 -23.586563 -9.664879 -12.744679 10.747024 12.184909 -9.960597 3.4169784 2.6725814 11.839026 0.79326653 0.5784091 1.4080793 17.164787 -2.0887148 1.8789479 -10.568459 6.429823 -2.9434333 3.9681015 14.748191	Hypocrellin D is an organic polycyclic compound that is a cytotoxic fungal pigment isolated from the fruiting bodies of the ascomycete Shiraia bambusicola. It has a role as a metabolite and an antineoplastic agent. It is an organic polycyclic compound, a polyphenol, an aromatic ether, a methyl ketone, a hydroxy-1,4-naphthoquinone and a tertiary alcohol.
20056682	-2.5065942 4.9765635 0.8405237 -0.76042867 -3.7647767 -10.176776 0.1262416 0.671216 2.2462559 4.229478 3.3076658 -3.8037374 -2.37589 4.870967 2.1849198 -1.6072358 5.0704236 -4.221954 -16.126472 6.836318 -5.691948 -8.717733 -5.771343 -4.397773 -8.28495 0.28984442 2.8386726 7.517161 -0.5334128 -4.844469 1.6442765 -2.2879076 1.0600159 7.815529 11.784898 4.2447267 -0.6833417 4.8819656 0.21177997 1.287245 -4.5678997 0.41257894 -1.1927972 -0.46771008 -3.20552 0.25164184 2.8193173 1.6316344 -1.2329825 10.737718 6.43827 -1.0018007 6.4442625 0.31647766 7.2401657 2.1718218 -1.292376 5.1542144 -1.9920286 -2.6162536 2.179431 -5.1714425 3.0261402 6.689314 -4.039991 1.5886261 4.3337626 2.9687755 1.0331479 -5.6572905 0.79281694 5.868951 -6.7442293 2.4902341 -1.1333642 -1.856612 -9.063215 6.4626923 0.7750458 4.4464 -6.3079333 -2.851036 -1.4368917 4.158243 2.6251404 -4.5585995 4.0680017 0.5306485 7.5039687 -1.5020087 -2.0326896 -1.3084438 0.36385804 2.9402413 -1.1682243 0.49407443 3.46396 1.6985425 -0.81973535 -0.63820684 6.3382916 -0.5655208 -6.6907034 -1.9995167 3.3151336 1.1750453 -2.9562154 2.7685483 1.4813055 2.868776 -6.0424266 -0.77289593 -1.4869115 -2.174604 5.518732 -4.593255 -3.2034566 4.6660485 4.528162 5.227193 4.659651 2.3774571 -5.3713536 -1.922049 2.9710684 -11.720671 10.812524 6.085307 -7.0565267 4.691066 2.584455 1.2037601 -8.157255 7.9026475 9.880941 -0.023225911 2.1364748 -2.2029698 10.344015 6.104841 -4.4596763 -0.19397792 1.8826483 4.652657 11.879565 -7.9071355 -5.2662115 9.592665 -7.3921323 0.28445375 3.782703 -0.008429885 -7.9972434 4.425709 1.5041682 1.8839109 7.5478253 4.9544597 9.904478 -3.3577032 -8.895788 2.8312418 -4.4162326 -2.4764338 2.8049066 -1.076498 14.475937 6.3787184 -5.4121842 -1.6070647 2.2898314 8.364224 4.1652646 -1.5014911 -2.0480971 -0.81834006 8.6581335 7.5485196 -3.6114619 -3.8488219 -3.432246 -0.24110319 -5.640607 1.339805 2.0332835 -1.2331058 0.07178061 -3.1214445 2.3343859 0.7266644 5.172264 4.7700095 2.5635593 0.89304286 2.1802895 4.7535553 3.0843952 0.24638516 2.3154695 1.6493115 0.5528933 -0.24193619 4.818227 7.053257 2.4127307 0.6004206 -0.98243505 0.28697592 2.3560138 3.558089 2.5188797 -0.5554215 -2.7397904 -2.0784168 -2.002131 3.5499852 -0.86115694 0.83276016 3.2470636 -2.251565 -0.7983155 -0.98968214 -0.99871016 4.3924727 -4.4394836 -3.860345 -4.930213 2.1692839 0.08424553 4.582265 -0.18593326 3.020779 0.939362 1.168938 1.1622764 -0.86582154 3.8835394 -0.9337131 -7.2575893 -4.328642 -2.7057757 -0.6431422 0.95029604 -2.7807393 4.7050095 2.648864 -1.8021045 -3.0232306 -4.2262807 0.7228811 2.929389 3.3703566 0.26657045 5.005288 2.1716352 2.075634 1.8772442 -7.4810457 -2.4568713 3.714737 -2.7009587 -1.6944 -0.70879334 -2.3593469 -0.055367008 -0.9088911 6.440649 1.9626054 7.0540285 -0.34849665 0.31924635 -1.824753 -1.0116059 0.3973976 8.976133 5.8769064 0.39550626 -1.1353108 3.5181942 1.9390498 -4.428971 -0.7847068 -2.4968393 3.0813785 7.863444 -4.1490526 -4.6647196 -1.2710718 7.3029695 4.1836157 4.607556 -3.1465995 10.848797 -4.118442 0.041997105 -8.601363 -2.7755742 0.09496446 4.6424437 1.518834	Streptobiosamine is an amino disaccharide that is a 2-deoxy-2-(methylamino)-alpha-L-glucopyranose ring joined to a L-lyxose with a formyl substituent at position 3. It has a role as a metabolite.
10844205	-2.9328718 27.715117 12.000103 -16.078861 1.4119017 -60.10691 -1.1528915 7.995271 17.2464 16.381662 13.971514 -25.648376 -21.552624 10.527242 11.300753 -12.494868 10.952665 -11.144575 -77.11708 29.585976 -27.342546 -47.458344 -27.599615 -34.94048 -25.829014 19.15815 9.708454 31.30895 -8.418483 -25.809704 8.804539 -16.980663 2.420635 34.706516 52.6977 13.487756 -21.899984 50.001953 -2.3822432 11.411753 -30.860464 -3.5489552 -2.0218244 -1.1038293 -25.9925 -1.3421685 -6.080496 22.384342 -8.213564 63.1975 31.933802 1.1028577 36.078236 15.935359 43.30816 -7.2089777 -6.3383617 27.54352 -8.522891 -12.905097 11.0463295 -37.610104 6.48223 39.349377 -8.435227 -0.15360525 14.446941 6.4516206 5.697261 -21.319708 1.884679 7.0530915 -35.225315 18.98283 -4.7842693 -14.1146145 -45.12228 39.081573 3.6967652 14.055532 -36.738953 -22.073093 -10.66118 22.403122 18.950382 -10.908872 23.906298 12.965261 43.26115 -16.688248 2.0242543 8.232219 6.215197 8.41896 -3.388785 -6.9622717 25.010382 4.203036 5.7302814 3.990095 32.35181 4.68569 -43.53583 -4.39495 8.864291 17.024109 -5.527047 5.6866775 8.762162 30.018826 -30.314589 21.00524 -6.2685843 -8.45745 39.630405 -24.018478 -15.653305 23.148016 35.568966 37.90609 41.51534 16.39189 -40.233463 -11.683281 28.127472 -71.99357 53.52087 40.660236 -28.992378 31.193157 19.579048 0.32549477 -41.175156 49.348206 64.597374 2.8309362 19.394127 -4.9154844 64.06224 32.140083 -31.427132 -0.15325007 9.180811 20.087303 73.55274 -48.11423 -28.444704 58.98852 -42.535595 5.550036 23.840515 10.072966 -34.369102 14.528284 -6.184439 20.035467 54.815598 42.823883 72.844696 -12.916616 -61.429886 4.6923394 -32.926586 -12.369461 25.993929 -4.7006755 78.88527 32.733868 -37.477676 12.038911 27.361897 44.429432 19.021288 -5.963899 -14.723902 1.78753 62.388607 45.61046 -30.853844 -29.89496 -24.265768 9.305005 -35.545185 7.677184 17.665289 3.5417435 1.9124043 -16.308357 21.060507 14.627209 23.375042 37.138992 4.592949 12.898549 4.25213 18.73907 11.96365 14.999632 15.556524 6.59197 -10.204893 -5.1637783 22.029879 39.945366 18.52668 -14.249949 -2.528407 0.015225649 0.72704506 20.855295 -0.060798973 -9.063103 -9.826147 -24.064804 -8.812077 20.455257 -17.323896 -6.0262337 26.244087 -19.548962 -11.361758 10.410622 -12.761923 32.96553 -44.285824 -19.291965 -33.332787 13.653363 -2.2109663 29.484179 1.1186513 12.52351 -3.369321 -5.5763154 -0.45952854 1.2193974 44.51393 0.30363506 -47.089134 -18.570314 -6.799231 -8.215475 4.705588 -11.124737 27.576607 10.95258 7.4669294 -23.47214 -15.910317 8.526327 21.277637 8.471245 -15.369062 20.289879 15.533531 12.21051 13.1582775 -46.260933 -26.109772 2.2608762 -12.655484 -26.112696 5.032707 -10.389064 14.947371 -11.729815 20.257614 4.0741854 39.380783 -12.923527 -4.8370013 -6.1271276 1.1395645 8.784905 41.627884 52.85854 -12.65366 -23.085367 30.483934 7.719872 -10.682322 -5.863069 1.2406782 2.6210384 43.04152 -15.14344 -11.967473 -9.371851 43.466423 17.434635 31.517317 -16.320425 57.672527 -9.191349 13.6751995 -51.723427 -0.499942 -11.016492 30.472485 19.577835	Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc6S-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) is a sialopentaosylceramide consisting of a branched hexasaccharide made up from one sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfoglucosamine residue and one glucose residue, which at the reducing end is attached to a d18:1/18:0 ceramide moiety via a beta-linkage; commonly known as sialyl 6-sulfo Lewis X. It is a sialopentaosylceramide and an oligosaccharide sulfate.
7434	2.854774 8.415518 1.5063837 -2.924383 1.0898886 -9.52687 -6.667704 4.105338 -0.050180808 3.5422072 10.467448 -6.9034014 0.6060295 2.001555 1.5828319 -0.8583989 -3.4963994 -0.30051097 -4.696718 4.1745086 -6.7686687 -6.5241256 -0.70017195 -4.7633467 -4.8650517 -0.44443238 -0.99411625 3.1018767 -2.8508697 -3.2989848 -4.1698337 -3.059475 1.8282342 0.98137707 -0.3344612 5.3226185 -0.84511626 5.540828 1.319553 3.1513126 -3.416185 -3.050323 -0.8477206 0.4177605 1.0237505 2.59332 6.7816467 -3.642613 -4.2516613 -0.86162883 7.789775 -2.7041016 2.5516372 4.5929146 1.7771989 -2.2928545 1.1225812 -1.1664541 -6.6054688 1.3942431 1.9861014 0.15414189 0.017930023 -2.1550436 2.2647126 3.020375 4.878851 3.6867878 0.40225485 0.57908046 1.8609053 -4.221275 2.0681367 2.4294784 -3.076642 -5.9172735 -1.7070136 3.896819 10.133512 -1.0476327 -0.17981029 -8.234401 -3.2203844 -0.3890895 3.1477 -5.025167 -2.1679802 1.9880315 3.4617884 3.2967615 -0.5050081 -1.1836572 -0.65021116 1.5517689 -2.0510635 1.6535817 5.3618884 -4.752829 -3.0531917 0.79217666 -2.1139872 1.1874433 -2.1753314 -1.4946083 -4.22493 -1.521276 0.57273954 -6.329242 5.806016 0.086170584 -8.709711 -1.6342826 -0.5664171 1.351517 0.7575144 -1.7876178 -7.05293 -1.8712305 1.1305343 4.601639 5.7237544 -1.4870042 -5.4876246 -9.705943 6.990366 -2.0887704 5.1297417 5.214016 -1.9651003 0.007062897 -3.394706 -6.800596 -4.4211307 2.2969613 -0.5316243 3.9100454 2.5649364 -9.450869 5.2356057 1.6231232 4.2132106 -0.9927142 -1.5492105 4.16985 8.903092 -2.0464964 0.6910752 8.642347 -0.6018158 -0.18455024 4.2246313 -2.6995552 -4.3216906 -4.748882 2.5803473 1.9487284 3.8175008 0.83480453 -1.1138399 1.0398679 -4.0612082 0.87672305 -5.4213004 0.83446795 2.6576047 -3.2619982 5.8417172 4.447258 -6.8567533 -6.4591103 4.2041974 2.0901933 4.8401647 -6.8817983 6.6460786 -1.3478662 10.986804 4.1407676 -3.1723695 3.0928528 1.5126343 0.35637325 -6.349765 -3.3220103 -0.41786635 2.4993658 -6.3169236 3.9628754 0.37020433 -0.7360567 4.866221 4.17094 -1.7519536 -2.7483182 -10.976509 -0.92960477 2.6959236 -1.3788359 -2.629124 -1.3674252 -5.711148 -5.609257 4.269851 3.3064947 0.15894705 -0.9451025 1.9246945 -2.297926 3.0188186 6.109524 -3.9912624 5.263963 -1.6827369 4.3216424 1.8956181 -3.9561517 -0.0025978237 -0.584375 -1.8390304 -1.1381278 1.6695554 -3.0729754 -4.371549 -3.8025203 -0.58348036 -2.1260884 13.307421 -7.4494033 2.153634 -6.9823766 -0.38356203 8.30871 3.2975361 0.58125603 1.6611327 0.9522566 -5.9787903 3.408527 3.8209999 1.4303198 3.9618251 -5.5704494 -4.232028 1.6903193 2.306278 -1.4950635 7.091107 1.1766613 -5.0958834 3.9480724 -1.1376402 7.929443 8.284467 -4.389885 -7.7685785 -4.612774 4.4560266 -5.692207 1.559506 -8.261223 3.8581038 -3.2783616 1.1007241 3.3790019 -4.281199 -2.01504 -0.9988816 3.1061285 3.3003156 4.2550864 2.6399324 1.7587665 6.8058815 8.393375 10.612456 -3.3602955 8.170124 0.9855523 3.9187996 -0.7645143 -7.3491216 -4.0045714 -4.3492537 2.2931058 5.562464 -2.4553263 1.6726497 -1.3369925 1.2397112 -0.09941377 7.8022814 4.1742787 2.6685665 -4.813164 8.41488 0.9384954 -0.83021486 -1.464275 2.7707767 2.2483203	1,3,5-trinitrobenzene is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.
11056026	0.52591777 1.2044251 -1.3771067 -2.535164 -2.6145155 -3.5023527 -3.3186927 1.0855658 1.8030876 3.1395237 4.5645313 -6.098105 -1.0778859 9.481976 3.9715738 0.062309533 6.8092637 -1.0237552 -8.845267 2.1471376 -2.633493 -5.969535 -3.0452456 -1.0142003 -2.1810286 1.467903 -2.4946594 8.161619 -0.65587366 -4.4347034 1.3933955 -0.82617587 1.75636 4.065233 4.266607 1.7675385 -1.7742982 3.6814299 -1.6813476 -2.0595844 -2.0764797 1.3364503 4.700138 -6.345263 0.5209039 -1.9968474 2.8238904 -0.75995725 0.9070643 4.499345 2.9522603 -4.6771317 3.2059433 3.1554303 0.07276724 3.6512046 -3.6143408 1.6692727 -1.5835776 -0.80855 1.7481536 -2.0283675 -1.861971 4.6390786 -1.2627614 -1.9193988 1.1456783 1.9907293 -0.1913515 0.48183033 -0.7234659 -0.38173068 -2.8271074 -0.9197514 1.2093594 -3.012124 -1.243568 6.574878 6.418893 3.4992113 0.44420096 -1.5994496 0.30563802 3.3745725 0.9165671 -2.6388824 1.8637376 -2.5496144 7.8025064 -2.7503753 1.3030254 -1.7390089 -2.385129 -1.0315722 0.6853343 4.377836 -0.41464835 2.5636616 -2.389159 0.022840887 0.106922045 -6.808891 -4.797151 0.28273836 3.2634997 3.4375072 -1.179369 -5.4388847 0.15667664 4.1177597 -4.6639576 2.1134992 0.4740883 -2.3638194 6.8399816 -3.0969472 0.9397683 -1.4382671 2.9272242 5.759329 2.6103606 1.7078006 -4.3254085 -1.484972 6.063165 -7.9097276 5.978868 2.0822496 -2.1256683 5.046776 0.6561233 -0.6335046 -8.212063 1.9813001 7.8931475 4.992122 2.0164084 0.0037817955 6.88093 6.582184 -4.5873895 -0.69838667 -0.28269434 2.4963427 4.2414393 -5.6977997 -4.9280515 3.9198654 -4.955119 0.019616347 -0.19944763 -1.6743689 -9.105582 1.6091528 0.91271544 -0.43125632 3.9949424 2.2122734 1.8907099 -3.2382226 -0.907885 0.13968994 -4.379457 -2.568479 -0.9842111 -0.033790432 7.0311866 3.0491347 -3.620983 -2.0234032 1.7478299 4.399666 3.360515 -2.293532 -0.17421895 -2.8075871 1.6938491 3.8250544 -2.4226654 2.6463962 -1.615965 1.4606974 -5.615342 -1.7912918 3.746349 -0.7289783 -4.772174 3.2340136 0.03920203 1.1149411 5.244427 0.84180844 0.6448345 -1.522639 -0.8437529 -1.170006 4.0384073 -2.9351835 0.29516622 0.4891163 2.2128875 -1.9923137 3.5820062 4.5920954 1.3414006 1.0802807 0.37444723 -2.4139116 1.9321889 2.8587666 -2.6470785 3.1655514 -1.6496183 -3.0310993 3.3169754 -0.29091182 0.28804964 1.5346258 0.41657573 0.47588167 3.9087408 -6.405376 -4.020423 -0.12860325 -2.688592 -4.4778714 2.0386364 -1.8457457 3.2773252 -0.89810216 2.585811 4.4955354 3.6315548 -1.6778733 -1.0472198 0.036502957 0.41711825 1.1194056 -2.6407542 -4.1519666 -0.13237429 -4.0041428 -5.1650987 2.4423294 -1.8632109 -1.8010606 2.0758655 2.5423694 -3.391517 -1.2921946 2.0308425 3.8800964 1.8985149 0.9132221 -0.7725477 2.2557352 2.3782814 -3.9679832 1.5950539 -3.500488 -3.4176912 -0.39196366 -3.5234382 1.620384 -5.8966208 -1.2658639 0.4703518 -0.8498915 1.5959805 0.03658259 2.377122 -3.270216 -1.0335767 8.823053 7.4170446 -2.0947053 0.8736242 4.191806 -2.0657144 -2.3342633 -8.284403 -4.910685 -4.442053 3.068414 2.2187505 -4.816865 -4.2277293 -0.30139607 7.1293454 2.2848566 1.569071 -0.5007405 8.912213 -1.8833778 -0.71560645 -7.3685546 1.38061 -0.7231326 2.389948 3.7688887	Filiforminol is a tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has a role as a marine metabolite and an algal metabolite. It is an organic heterotricyclic compound, a cyclic ether, a primary alcohol, an organobromine compound and a sesquiterpenoid.
6950551	-0.81016785 5.119374 -3.2417805 -2.435892 0.13180146 -5.8874683 -4.91696 2.242058 -3.7948318 1.4500732 2.7444382 -3.6143994 1.2323737 3.494873 1.612878 -1.1624722 2.836765 1.8367041 -5.2883983 3.725429 -5.52386 -1.5010605 -0.60985017 -4.3896217 -0.15170857 -0.082704455 -0.9870602 5.579242 -2.1832023 -4.0161266 -1.2240936 -1.1773714 3.0597153 3.6153889 0.91516924 3.1748862 1.3331176 0.46878958 0.081149906 1.6517787 -2.2366815 2.4932842 2.1071572 -2.313214 -1.9109921 -2.7555022 5.952797 -2.200097 -1.9513705 2.3330457 5.088153 0.067093804 2.02433 2.1629434 -1.2459986 -0.45744458 -1.5385212 -2.1836867 -4.3117127 0.77152574 -0.12029738 1.1083093 0.024603896 0.58180934 -2.6991978 2.340918 0.58127546 2.375907 -1.2795744 1.0774399 0.32816046 4.461115 -2.0567667 -0.86358154 -0.66269726 -2.3603349 -4.250116 4.590879 5.218584 6.529313 0.36338437 -4.1123905 0.43117845 2.7790701 -0.09287661 -2.2234595 1.5957661 -2.103802 7.5166197 -3.015964 -0.6477112 -4.9959617 -2.7066936 3.25029 -0.7017234 2.8455696 -0.76154304 -0.9417643 -6.1933675 0.05129315 -3.1118643 -4.3968334 -5.029756 -2.0977023 4.5073433 -0.60622835 -1.3082271 -5.95613 -0.26124594 3.9522214 -4.062291 -4.159504 -2.2798743 -0.24885698 5.579006 -3.702249 3.0516539 0.6473326 1.607037 5.465758 0.5519437 -1.8218246 -4.6381373 -2.3101397 8.7821245 -6.0133557 6.4270525 5.562463 0.41503352 3.408483 5.628737 0.52035624 -6.970745 2.088438 6.9367485 2.6387613 -0.4384981 -3.3410597 1.6563791 5.500466 -1.006416 -2.1330695 0.54662174 5.155471 6.634195 -3.4578812 -2.3134336 2.870728 -5.4612575 0.47487402 6.2479897 -3.8029046 -9.259567 0.97015136 -1.0686636 -2.5691433 3.7606692 -0.9771213 0.99252367 -6.956955 -2.2118232 -0.5681606 -6.8703065 -2.460894 2.6013455 -4.158778 8.280598 3.2330127 -3.0148427 -4.613928 -2.9176574 -1.6201806 4.4110665 -1.096567 3.0628378 -4.576023 2.290684 2.6293387 -5.486281 0.947772 6.7545958 0.38701934 -4.709626 -0.026442215 4.1785245 -0.29718614 -4.993304 2.670504 -1.7981007 1.0459672 8.427435 -0.6189514 1.6227844 -3.2728589 -5.42193 -1.2517344 4.1501813 0.62431973 -1.3206558 -1.421077 1.4697468 -9.34199 3.1338186 3.9361467 0.4065516 2.9571505 2.0246956 -1.2202595 3.9844403 4.0547156 0.868825 5.6464667 1.413002 1.2948273 6.131984 2.31044 -2.7202523 0.3156244 -2.171088 -0.88791865 4.6213098 -7.174959 -6.289263 -3.8105874 -4.9964433 -0.16394648 4.725134 -2.4271345 -0.5908326 -2.1769655 -0.26671526 5.560985 1.8435464 -2.385405 -1.4554424 1.2187359 -0.8818512 1.2625526 3.348754 -1.619915 0.5034287 -5.2171288 -4.201792 0.06121518 -2.315412 -2.955046 3.950627 0.7463864 -3.5585117 2.158219 4.2509856 5.4928055 3.1040463 -0.12815133 -4.802904 2.215676 5.302428 -3.161268 1.0252194 -5.0898967 -2.6237175 -2.3732305 -5.35054 3.4428906 -6.9071937 -1.9230511 -1.9726076 1.4622495 2.7112284 3.0151782 0.8023502 -0.99841225 0.9575832 7.255862 7.5867815 -4.76653 1.9547501 3.5673416 -0.7804268 -2.1667259 -8.391178 -6.5501146 -3.1308007 5.799534 3.4264681 -4.295775 0.8614588 -1.0989065 5.243304 -0.7699076 1.8589624 -0.9862227 6.490073 -1.8217342 0.8409754 -4.4721885 2.0282655 -1.3973538 0.8910475 3.578876	5-oxo-L-proline 2-naphthylamide is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-proline derivative and an amino acid amide.
52937685	3.7560496 5.746924 -1.0842601 -6.992316 -3.045478 -8.505182 -5.0598598 2.6768863 2.4569662 6.1019917 8.170739 -6.3786616 -0.22405474 8.137168 4.4578137 -2.5148165 12.819612 0.4937137 -15.663367 5.784237 -3.653631 -14.846711 -5.3562336 -3.3647907 -2.757802 0.8585052 2.0633855 11.848745 -3.1334915 -8.051558 0.37479705 -4.961521 1.6721017 8.727112 7.594189 3.305479 -1.6999059 9.04049 -1.0349183 0.43623236 -4.0731516 3.3665211 7.28078 -8.61444 -3.1794972 -3.2947335 2.1517658 -0.44290888 -3.322573 8.737059 8.519658 -3.7960315 6.8094807 5.2625957 0.9744849 6.0417204 -3.6995375 2.4362423 -3.8048892 -2.926346 7.601508 -5.771896 -2.059122 10.01103 -3.9040284 -3.4567497 4.5437784 6.1692586 1.0282805 0.65575635 -2.6491907 1.9997916 -7.906021 1.6680397 1.529896 -3.980474 -4.8772645 9.559564 7.231992 10.546461 -3.8067584 -6.5406246 -1.9879539 7.5957527 2.5544212 -5.037889 1.1119403 -2.6307788 11.948282 -3.6118546 2.5328107 -0.25110275 -1.8280921 2.7535777 -0.35726774 5.372091 3.3503847 1.050267 -8.1069 -3.0877323 1.2121735 -7.8082647 -10.325594 -3.3082302 8.0217705 4.1667705 -1.7362852 -10.681054 -1.6433626 7.1357903 -8.257132 0.4177901 -0.79842085 0.51440346 10.788852 -3.5293171 1.358313 -1.7422086 3.8342104 9.253095 5.0104976 -0.9306016 -7.940332 -2.8053527 11.640454 -12.845249 10.460311 5.443324 -3.6873925 9.170338 4.826329 1.0445276 -11.270893 6.767741 13.491442 3.8461287 1.7741958 0.501855 11.22823 10.675607 -3.1195307 -3.0318096 -0.94839334 4.505751 8.610229 -9.789038 -8.401284 6.6857405 -8.07131 0.10656758 3.8199115 -1.3344893 -12.903086 2.8907099 -1.2036227 0.64764124 9.085615 6.1391664 6.9821906 -7.311517 -9.100407 -0.597413 -6.1252375 -4.9163623 1.4327736 -3.7938712 16.658255 7.31472 -12.925183 -4.624048 1.9472756 6.4043617 4.851273 -1.6277653 -0.046078056 -3.0140123 6.2722054 6.6113143 -5.810519 1.374299 2.1213274 0.26195398 -10.226649 0.14435999 6.36028 0.004978895 -9.635845 5.3953986 1.0642338 3.4287052 9.287591 3.8936791 1.1090972 -3.5828621 -1.5879532 0.5697861 9.94259 1.241978 2.2125382 0.63706625 -1.5771347 -5.4044523 4.019613 9.656814 0.46156827 0.1635406 5.7913 -0.99749 5.8293014 6.480035 -1.5911961 4.872726 -2.579833 -7.830648 5.174223 0.06654855 -4.8793216 -0.0043058097 2.652106 -0.6851702 4.703951 -5.842754 -6.6373796 2.9895868 -8.218917 -3.6424675 2.507415 1.4916372 2.2768357 0.4292698 3.831905 6.667756 0.17319515 -4.3432794 -1.8733559 3.1370053 4.3215265 0.34527242 -3.5540307 -8.445102 0.31851864 -1.0691308 -7.4328237 1.5360882 -1.7071316 -5.2528567 1.4750333 1.4326996 -4.5588245 -1.5361482 5.541303 4.2762446 -1.6359069 -0.31116793 -1.0371801 3.2685127 6.045929 -5.5636373 1.458606 -4.704352 -5.318923 -5.8021984 -4.479814 3.9168897 -3.7612276 -4.417934 1.4272707 -0.5422229 4.252962 -1.9394307 3.1207879 -0.261244 -0.24730282 11.341387 10.738108 -0.13773946 1.365736 4.987185 -1.1027253 -1.5145677 -11.477244 -5.2400804 -4.369058 5.326748 5.9288373 -6.3005633 -4.8938885 0.43281633 10.052901 0.92889225 6.7007565 -3.1466732 16.32485 0.988184 -1.6538497 -12.755893 7.297583 -3.0986814 4.2087183 8.907278	Platensimycin A4 methyl ester is a polycyclic cage compound isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a primary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
21576546	-3.90476 7.250692 -0.0776965 -5.9602084 1.3045263 -21.316568 -6.672704 3.566155 4.1598816 2.778859 11.919386 -14.056521 -0.95651853 19.756697 15.514094 1.2514684 11.607786 -2.0548358 -28.275373 11.985584 -7.1064672 -16.01875 -0.11134997 -12.377414 0.5492703 -0.09295133 0.401832 15.598823 -3.929278 -4.4330688 0.06542818 -2.426261 8.167387 9.279051 6.277534 5.09437 -1.3017488 7.4848437 3.0604525 -3.4194527 -8.11079 3.250814 -2.2717931 -11.284174 3.997724 -2.8563507 11.9054985 -3.1851916 3.773158 21.775888 12.000403 -0.5313487 8.030174 6.4010406 3.7439184 4.6211996 -14.427346 -1.1787146 -5.1361504 -2.3163586 -4.214351 -8.643016 -3.2122269 4.5855336 -3.0597796 -3.4143152 3.836599 3.6766367 -3.3741462 4.888042 7.669196 0.19319372 -4.2620387 4.2720084 -5.189206 -10.001674 -18.331673 20.356976 12.848579 12.170476 -0.61676294 -10.297686 -2.7271771 0.08477165 3.5465715 -3.6111639 1.6594963 -3.2118843 18.99961 -7.2999563 -1.681591 -11.694517 -1.5233781 1.3455735 4.061039 0.042083174 6.762555 2.1724257 -9.898143 -0.8125084 5.9010663 -12.423728 -18.367434 -4.3743668 12.371008 2.8544686 -2.5917077 -5.8920794 5.193898 -3.1993284 -9.693242 -0.6033475 -1.5940143 -0.79640526 18.817944 -10.870514 0.23074245 -0.45708036 7.933601 14.279611 10.752195 0.84550065 -13.8658 -6.0980783 14.9696245 -17.470814 12.52977 12.527767 -12.815705 5.10855 2.0368903 3.5526195 -17.707047 3.6878734 24.841307 12.888119 -2.2155056 -9.947613 13.131106 16.83902 -9.635374 -3.2701614 -1.899679 7.988647 24.982311 -15.087153 -5.5930176 6.074446 -14.871538 3.4697213 18.10993 -2.7753766 -25.886189 5.841382 -6.1912503 10.003514 17.75602 5.9192896 5.758251 -13.502599 -11.156638 1.3735939 -3.8701718 -5.428957 15.644096 -6.3261986 28.749706 9.064942 -6.746871 -8.016616 2.2415342 8.215868 13.904248 -4.5839767 2.0019684 -0.073947415 11.472637 6.5043945 -7.8182044 4.923728 2.099318 -4.02114 -19.827213 -5.63085 7.052493 -5.552295 -7.5547824 1.3370258 -0.28671953 3.870863 10.852029 1.1445515 2.9177814 4.3213096 -12.188114 2.1625006 8.326512 -3.828606 -2.2317789 -3.4787037 3.4612894 -14.351184 7.3749523 8.6205015 -0.2705536 -2.2828348 -3.1699362 -1.2103126 8.112432 7.2548366 -1.944737 8.815568 -3.6764953 -3.3196278 3.674965 3.6198003 -3.3904357 6.90933 2.6925988 -8.978275 3.0498931 -11.712578 -8.493066 2.0482578 -10.418459 -6.4383273 6.0129156 -2.7090626 4.7712975 -6.6009502 7.979414 14.657164 5.0198665 -2.1309533 -8.503275 0.4149656 0.5369407 2.3762448 -5.781679 -6.858823 0.20168951 -9.367415 -7.344977 0.14087346 7.245885 -1.9090894 3.459434 -3.9475965 -3.5966935 3.128507 2.84326 11.8947115 1.5776002 4.7089257 -3.4338195 2.5701556 2.4319475 -15.789789 0.12989368 -6.3791857 -3.1572187 -10.913238 -6.148098 4.9167 -11.450126 -1.5655248 1.9676824 3.6642368 4.643284 6.860728 6.3186936 -4.4403396 -1.0428543 19.12145 19.018465 1.572853 5.9957113 5.4264193 6.9801326 2.0547369 -12.4012 -12.015341 -6.338267 8.6302595 13.660516 -12.566398 4.551452 -3.7110865 14.749378 3.597389 2.4766366 -0.49233449 16.585993 -2.6299765 5.3159633 -12.16654 5.0524645 -7.923563 8.154526 6.4493556	Cyanidin 3-O-(2''-O-galloyl-beta-D-galactopyranoside) is an anthocyanin cation that is cyanidin attached to a 2''-O-galloyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an anthocyanin cation, a gallate ester, a beta-D-galactoside, a monosaccharide derivative and a beta-D-glucoside. It derives from a cyanidin cation.
11966288	1.7410463 2.0468316 -1.2122834 -0.98071295 -0.9645803 -2.128697 -1.6591747 0.41952217 -0.4905277 2.1739035 0.108346045 -0.73517334 -0.13182542 0.92777336 0.48847747 -0.16305469 1.5281761 0.14613453 -1.0655748 2.6437607 -2.1665924 -1.782455 -2.587564 -1.835367 -1.5463905 0.932495 -0.27427554 1.7694993 -0.784109 -1.0778474 0.14122377 1.1695946 0.82578963 2.8001823 2.5461075 0.4548311 -0.15806967 0.9699302 0.3052834 1.4346555 -2.2807798 1.7202911 2.5455492 0.97217625 -0.52371967 -0.2935203 0.9966524 -0.78270334 -1.8246064 0.77720577 2.06031 -0.9443411 0.8743765 0.72386926 1.119772 1.7494936 0.38145262 1.0929979 -0.8917604 -0.2258095 1.663444 -1.7572582 -0.020400979 2.5655437 -2.129917 0.21436174 -0.27594638 1.279973 -0.17791621 0.43091425 -0.43722925 2.2771223 -2.0169 -1.6931732 0.23992564 -1.9312503 -0.96119905 1.1451341 1.260584 1.2047856 -1.0873837 -1.5823689 0.7541348 2.2420406 1.5561906 -1.9249352 0.2511822 -0.35667855 2.1565952 -1.3416849 -0.3429783 -0.6773525 -1.2387321 1.7704171 -1.2141238 0.57057905 -0.6837504 -0.66610456 -1.2854118 -0.85869926 0.7937122 -2.5087588 -2.0356162 -0.4220996 2.267468 -0.20831835 -2.000392 -1.556581 -1.506052 2.1498878 -0.6497091 -0.1343597 -0.070772365 -0.24628267 1.9465288 -2.4254403 1.1370564 1.0500569 1.8778671 1.7758845 0.30352443 -0.2954186 -1.5355059 -0.60554254 2.2408402 -2.182502 4.021584 1.0946391 -1.0522728 1.5426253 1.3284742 1.2985139 -3.182425 1.578421 3.998482 0.78674304 1.5424798 0.82479787 3.2768764 1.9411986 -0.33301 -0.39648172 0.18537217 1.6648378 1.0060694 -1.9995487 -1.7442497 2.4762726 -1.8082865 1.4462435 0.075564265 -0.35461357 -1.3773654 0.15881294 0.2850743 -0.66256845 2.8770702 0.9829307 1.8687143 -2.0385678 -2.6972842 -0.35152104 -2.313787 -0.1991303 -1.2458807 -2.2743058 3.9681273 1.287297 -1.1939491 -0.9914 -0.47722125 -0.45048296 1.7537135 0.49013102 -0.122305915 -0.54964644 0.5394316 2.4375405 -0.6786039 0.80861795 0.7130259 0.11047466 -2.0957236 -0.11119415 1.8854642 -0.7050861 -0.84657335 -0.160581 -0.09722301 0.29234225 3.7537389 1.0425009 1.3099927 -0.9960125 -0.9749779 0.59227395 1.5355082 0.044045985 0.58516175 0.087843806 0.44966528 -0.9759292 1.2255646 2.8859205 -0.7429774 1.2134026 1.6943274 0.3369812 0.95146424 2.8029644 0.92124957 1.120282 0.7494388 0.38897994 2.7049654 1.6448787 -1.3354973 -1.8005631 -0.027677398 -0.45947614 1.4622622 -2.1876698 -1.4348286 0.21386042 -1.2319129 -1.9959892 -0.46491444 0.44084638 -0.6256972 0.18477353 -0.9592549 0.4211492 0.5626096 -0.9256425 1.1095912 1.9639416 0.728418 0.45617607 0.4953878 -0.965879 -0.5661786 -1.413261 -1.9515322 0.91379654 -1.8261576 -1.953744 1.0005456 0.89870584 -1.3607806 -1.8085885 2.512309 0.79928654 -0.24633384 1.0199643 0.20753036 2.1684632 2.7920747 -2.543715 0.44491872 -1.0146534 -2.411624 -0.20516351 -2.4232278 0.3153601 -2.476461 -1.3759847 0.81459254 -0.39562315 1.7978764 0.76514524 -0.9551034 1.280759 0.8664018 1.841129 1.7179047 -1.9482905 -0.2999783 -1.1448278 -2.1202633 -1.1416353 -1.3452914 -0.93259925 1.1073471 0.08247234 0.26002702 -2.8670566 -1.2943262 -0.13841717 1.0418334 -0.12770247 2.186065 -1.9286212 2.4339952 -0.1484505 -1.2560054 -3.6671395 0.8006086 -1.2864059 0.88603354 1.5795557	(R)-1-pyrroline-5-carboxylic acid is a 1-pyrroline-5-carboxylic acid in which the chiral centre has R configuration. It is a conjugate acid of a (R)-1-pyrroline-5-carboxylate. It is an enantiomer of a (S)-1-pyrroline-5-carboxylic acid.
57339298	2.9001985 4.1038523 -2.1385064 -0.49777946 -2.6520813 -1.9195971 -3.9904232 -1.786414 -0.5573715 4.902865 2.8253903 -4.4940553 -0.8185072 8.209603 -0.022284806 1.4327489 6.3182254 -2.4333465 -4.744368 3.4827762 -5.1240883 -4.118621 -5.9290547 -0.8452257 -5.7604675 1.5369484 -0.10547478 9.779442 0.36920893 -2.6286883 1.9820282 0.5348755 -2.592341 3.563905 7.5368094 -1.5570933 -0.9791592 1.9335105 -4.6489906 -0.13159354 -3.163652 0.13851282 6.464844 -1.275131 -1.5563704 -4.868934 1.8837814 -1.3051118 -0.36022565 3.2060866 4.2607136 -2.3251688 2.8709712 -0.34460294 1.2550223 4.0796194 0.8200381 4.2439923 -0.3893891 0.21995962 2.417934 -4.666426 -1.7356545 7.764429 -1.0555385 -0.63158387 2.629903 2.9829214 2.3004465 -2.8264606 -3.3389537 3.12729 -3.6409433 -2.3922544 2.8908558 -3.463623 -1.9891733 6.7532377 3.2200406 3.7781098 -1.8112296 0.083998725 -0.6590573 5.3324056 1.6768057 -4.6280417 3.449665 -3.1447258 8.943141 -3.1961882 1.1860917 -0.698718 -2.6015596 1.6407111 -3.0504892 3.9511514 -0.9548571 1.9641823 -1.9801279 -0.8365457 1.9421233 -6.454638 -4.926193 1.1766521 3.4149647 2.2361627 -4.306804 -3.9988825 -3.2342181 4.2816997 -3.7059753 -0.09708086 1.3748124 0.08775732 3.4534895 -3.8539941 -0.10850346 -0.8884038 3.9651933 3.6817212 0.508393 2.420517 -2.3874338 -1.1979599 4.158526 -6.555022 5.8768106 1.6604567 -1.5514472 4.2193713 2.9490938 -0.40527195 -7.009597 1.0322925 4.85522 1.0926262 2.911256 3.1665533 5.3910494 3.4872065 -4.284813 0.28992978 -0.2384077 2.8678992 -0.03384328 -2.648931 -2.935349 3.0151575 -3.8645473 -0.34546387 -3.7611365 -1.4615592 -5.4573593 3.333798 4.227215 -3.3479016 2.7103362 3.2985308 3.208296 -3.064901 -2.4779303 1.7196118 -3.4237936 -3.4004538 -7.8297114 -0.22038843 4.340105 1.2709992 -1.2112017 -2.0729718 -2.3745325 2.6243293 0.48725244 0.99526745 -2.5171053 -3.9523485 -0.51296085 5.056577 -1.4226778 1.3614522 -1.0844095 4.3199415 -2.4536211 -0.9217388 4.1602244 -1.3830357 -2.1305928 0.51161784 2.6327295 2.52703 4.9942007 4.1023645 2.7698033 -4.4574337 1.0604031 0.027628183 4.3101797 0.6337124 2.5422027 3.3040102 2.529143 0.39443338 3.7904983 4.443094 1.9881407 2.0059829 2.2353756 -1.2409787 0.77525866 2.7683363 1.3331207 -1.7947397 -3.1911187 -3.7128406 0.38569185 2.0017543 1.4046848 -2.7833543 0.13303962 0.7358469 2.7413197 -4.130766 -1.86346 0.33094764 -1.426266 -3.8739514 -2.832593 0.128281 -1.8858407 4.390092 0.34541768 -0.85368276 3.51617 -1.3608785 3.0342302 1.6713315 2.299921 0.6510845 0.3982392 -5.114287 -3.9722893 -0.42178848 -1.2131935 0.8833923 -2.658199 -0.7272475 -1.0385239 2.5766883 -1.0252695 -3.6472366 2.0037622 1.2464824 -1.8048863 2.3098602 0.76697767 4.8205676 3.398983 -2.535754 -0.05127567 2.2808228 -3.9975755 2.402802 -3.3524632 -1.2080154 -4.3507566 -1.4929266 1.0404813 -1.6644189 2.6183724 0.44210604 -2.402042 -2.2512436 -3.412502 3.4085994 3.648227 -2.2965696 0.27553552 0.7125475 -1.3184379 -5.106639 -7.7620583 -2.4426553 -1.0879793 1.8069941 0.15836576 -4.688421 -7.9890475 -1.6095791 5.3145423 1.8067111 0.6479749 -0.9503436 7.969933 -0.18646593 -3.0248144 -7.6941247 0.31059855 -2.8200088 -1.0044794 4.192363	Beta-copaene is a sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer) It is a sesquiterpene and a bridged compound.
25061461	-3.6417415 8.872155 5.427512 -0.71228397 0.7687912 -25.33184 2.8865871 -0.7860814 15.269951 5.729505 -0.7721553 -6.820405 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050888 -18.814167 -14.158139 -6.5003915 -10.976693 2.8165488 3.4184933 7.470147 2.0028825 -7.3593216 3.0551584 -2.343244 4.1032 11.104005 21.169403 0.1931395 -6.7915707 12.531483 3.3900175 0.2795785 -14.058363 4.7865167 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463828 26.483076 8.889223 -3.8604295 12.765242 1.8578576 18.888317 0.13692938 -4.9873276 12.330558 -4.5839424 -3.1429791 5.678321 -9.356169 1.5735581 6.6827927 -7.7801876 -0.2158545 5.515553 5.341176 -1.6555718 -9.70321 1.2744743 6.075592 -12.320816 5.2357106 0.20912445 -8.515176 -20.865133 13.982516 -1.1725869 2.4864695 -11.0483675 -9.360183 -7.04356 3.53196 6.787879 -2.5859206 11.884125 3.455969 9.940063 -4.138721 -1.2194475 -0.50835365 -0.63993907 4.344227 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918539 -17.53771 -0.6895019 11.661287 5.1059155 -1.494349 2.9004595 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825767 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570823 10.235925 -0.11029601 5.890707 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.3642783 19.973495 17.067009 -10.59051 0.04394277 5.359038 5.687135 27.89018 -9.418882 -10.139457 20.238844 -16.107197 2.8948712 11.367554 5.1148357 -12.438609 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862486 -5.5214972 -22.964384 1.2551531 -11.084052 -1.084372 7.4346123 -3.4042695 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698382 -3.1319087 -4.1172023 0.97272015 16.554815 16.061743 -3.8279228 -2.1670518 -13.540986 2.7911217 -12.452091 0.31195483 1.3533101 -4.8303947 4.324677 -10.554863 4.408814 -1.2951686 8.643358 6.6898656 2.9924603 8.533209 0.7398003 9.830166 2.3937423 1.5452788 2.6700692 2.8579867 1.4173589 -1.9017892 6.8841615 16.625664 6.6409173 -1.3276875 -2.8442118 0.7935835 -0.20725232 10.26616 2.808643 -2.8236966 -9.599146 -4.775314 -6.601723 10.438602 -3.0960484 0.4670878 6.487037 -8.092991 -2.9375007 -1.3452015 -0.98474765 12.499078 -5.117874 -12.32497 -11.976736 3.8907154 5.687753 5.9479194 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.57032 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291197 -2.8568513 10.682805 3.3170166 1.9003752 -8.680936 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934115 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.2441087 9.202003 6.911906 12.634853 -2.5598238 1.4023808 1.0362087 1.3544112 1.3557961 19.317892 18.253464 -1.7847242 -8.603496 9.173966 8.298862 0.62770593 -3.561143 2.8585975 0.028368875 12.695849 -11.488305 -7.4234767 -4.991063 15.461267 4.7435975 6.3200526 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911391 -4.5876775 10.7449255 5.0460625	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
1617113	-1.5725677 8.223098 -1.2294118 -5.97457 2.7146952 -8.095524 -10.150726 2.4333415 -3.110479 0.7374139 9.715069 -8.353112 2.842133 8.755473 2.8845878 -1.5232419 -0.3099899 0.65925974 -13.866073 6.311929 -7.5082545 -1.3557996 0.3319045 -8.8330555 -3.941497 -1.9827118 -1.7592206 9.799548 -3.1801414 -4.7302914 1.1789373 -1.3730261 2.9032843 5.9193254 1.411602 4.553157 2.7913942 3.4900942 2.019612 -1.5337801 -2.8092341 4.2832975 -1.1654758 -6.541522 -2.7870352 -6.7427416 8.386297 -4.9314427 0.28719085 4.9805207 8.989757 1.1678894 4.0801997 3.6633742 1.1378251 -1.5307249 -2.9811342 -4.6247563 -6.9324975 -0.5716882 -3.844909 -1.4574877 -0.8634259 5.5947 -1.0002792 1.8361547 0.7284258 -0.6451672 1.0886337 4.435943 -0.74513155 3.2378926 -3.2498722 1.5580962 -5.0632367 1.424778 -7.269653 8.120596 6.571309 8.598395 1.7617842 -3.0538177 1.6135806 -0.3817644 -2.5819874 -1.0981858 0.51657975 1.1377718 11.813266 -3.1321547 -4.634532 -8.466953 -0.22625151 2.7356074 2.3354602 2.0728917 2.2772317 0.22669171 -4.8242636 1.7769214 -1.1502694 -3.2551405 -5.489201 -2.348464 1.0874823 1.0037942 1.1309661 -5.80691 -0.97108006 5.84133 -2.9471703 -6.7845798 -6.909737 -2.8509483 6.1281843 -3.1123593 3.75411 3.996491 2.4035475 4.262811 4.439292 -3.723784 -7.813794 -3.3302636 9.696903 -7.937418 10.879484 7.017802 1.1948605 1.3311903 6.586445 -0.24266788 -10.568096 5.384488 8.592466 5.75793 -2.4925423 -3.994792 4.462257 5.458518 -2.734693 -0.6282823 -1.8007351 3.5918293 11.416438 -11.069162 -2.2345345 3.6295962 -8.14064 2.0017824 8.542662 -2.3963017 -12.681921 2.2389905 -0.2212838 0.06879782 4.7855926 2.4534535 3.4664183 -8.51249 -2.016553 -1.2459656 -6.677133 -3.7008169 5.5817084 -6.042772 13.854082 6.2774334 -5.088828 -1.8845541 0.8053449 -0.80734944 7.6110835 -1.2485344 3.7317526 -6.2335296 6.3514395 -1.1665336 -5.899269 -1.1072717 6.4079847 0.9439249 -4.5763946 -1.7485659 6.9982357 0.30509165 -8.301497 4.671019 -2.3022704 0.22478652 11.129591 -0.65708655 -1.1254463 -3.9411922 -3.7417507 -4.8755293 1.954012 -1.8730913 -0.7746955 -1.8117648 1.9729415 -8.492162 2.6258976 4.1812506 0.25084472 2.6226754 -1.251504 -0.5744687 8.317818 4.546295 -4.0792603 5.821042 3.9513147 4.830428 5.210389 6.212744 -3.7823806 5.1101923 0.7354862 -1.6886557 3.9994776 -12.743105 -10.0701 -2.866673 -10.665302 1.3407842 7.2305903 -4.7758927 1.9544095 -2.7528548 2.783905 12.119634 1.4189576 -6.525538 -1.91412 2.369142 1.0502709 1.0544933 0.38584432 1.471078 1.419542 -4.7411127 -0.18117028 -0.33895802 -0.38898015 -2.1710865 5.139538 4.0159095e-05 -5.3004847 2.0173607 0.64256334 5.292947 7.01481 -3.1296885 -6.902121 0.15571383 2.2761834 -5.0671053 1.5942919 -5.0791874 -1.8829029 -1.0585656 -6.76378 3.6935186 -5.3044815 -0.38521034 -4.6459846 1.4823949 0.91904473 3.9179611 3.7657287 -4.0677357 2.184493 8.0680485 15.249865 -5.6933613 4.9467826 3.9438455 1.7590032 -0.4369828 -7.0876446 -9.306136 -6.4079967 9.351237 4.590663 -0.21303254 5.4031515 -4.589224 3.051941 -2.8184335 3.1328375 3.768975 7.8185596 -6.1597877 3.147329 -5.132214 -0.76434106 2.884956 -1.0630707 4.3008327	Quizalofop-P-ethyl is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has a role as a proherbicide and an agrochemical. It is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate and a quinoxaline herbicide. It derives from a quizalofop-P. It is an enantiomer of a (S)-quizalofop-ethyl.
3534982	-0.29115385 5.8059077 -2.655354 -1.5596255 0.7456606 -7.357171 -5.5641003 2.0098732 -3.3572812 2.2549746 4.310682 -3.9386005 0.7501354 6.9453335 3.4991443 -1.2637134 3.4249709 1.5219944 -6.962466 3.8051782 -3.0575624 -3.0695148 -1.2074715 -4.422541 0.4644607 0.19439879 -0.5047165 6.4702406 -1.2519482 -2.5152216 -0.8566185 -1.2981926 3.2599165 2.7176263 0.3491301 2.4780922 2.405082 0.76496583 -1.6759021 -1.9774573 -2.5042598 3.1114397 3.211698 -3.7364016 -0.5642441 -4.508363 6.549943 -3.799125 -0.3646241 2.8029594 5.6491423 -0.15572017 2.9315183 2.2285128 -2.6771612 1.1557405 -4.579705 -4.0836015 -3.754705 0.26032093 -0.7264583 0.20593226 -2.7356353 1.6890038 -0.7293272 0.2250106 -0.122808486 1.9654988 -1.6170838 2.5237567 0.82625586 2.4121711 0.07445474 0.6437847 0.45843205 -2.8483355 -5.206467 7.329362 5.5483994 5.148697 2.3909984 -3.1656785 1.4366347 -0.10636914 -1.4696096 -2.0028856 0.7249831 -4.956518 7.2641883 -2.917902 -0.27568397 -6.239662 -1.441128 0.830156 -0.11909798 1.2809749 -0.17466211 0.3977201 -5.168874 -0.6739354 -2.083919 -5.865526 -5.6220584 -2.1039019 5.4396024 2.4694715 -0.91097146 -4.508811 1.772957 -0.021289539 -2.5221412 -3.6037426 -2.542558 -2.0242157 6.7868104 -4.424706 2.5072947 -0.8553825 1.6290663 5.3891387 1.8352861 -0.23642844 -4.146336 -1.3980366 8.587337 -6.5918083 4.183766 4.4879665 -1.0083361 1.7485199 3.3563192 0.8459342 -6.437393 0.75461704 7.8916726 4.201833 -1.2866601 -3.6164722 -0.2970591 6.1842437 -1.4887384 -0.37094527 -0.10234382 4.79255 7.9417396 -4.5751133 -1.5437901 0.40136525 -5.824091 1.4779823 8.184111 -4.596301 -11.105544 2.2407057 -1.6599892 -0.6607302 3.7107074 -0.8550896 -0.8845123 -8.1371565 -1.510401 0.21287543 -2.6257513 -2.6048524 4.0364237 -1.2195711 9.304398 3.2158213 -2.9694002 -5.60535 -1.8250729 0.013384441 5.666492 -1.4117808 1.8528147 -3.161151 2.7150126 0.39792743 -3.9203305 3.20154 5.101006 -0.4453454 -7.5957837 -2.4008858 2.984186 -0.05280173 -5.0123363 1.4091076 -1.1894845 0.17866124 4.013341 -2.2844748 0.5066343 -0.9406103 -5.947288 -1.8942693 4.9644494 -1.138795 -1.2424752 0.15369356 2.223901 -9.200952 1.9289006 3.68949 1.9879662 1.0770644 -0.5730898 -2.8607988 5.0580196 1.6999497 -0.10143725 5.608355 1.1914002 -1.1726805 3.8593152 1.5990132 -0.6946881 1.659607 -1.403338 -3.2418873 3.1563795 -8.438142 -4.722425 -2.400695 -5.0829854 -0.994041 4.953037 -2.1516507 0.8551052 -2.5961215 3.2592142 6.7763667 4.530995 -0.8616295 -2.9557443 -0.91848034 -3.2406466 0.75244975 0.69435227 -3.3729806 -0.81172323 -6.392346 -5.874384 0.5174129 -0.0945867 -2.8081174 2.5461936 -0.32959315 -3.1843264 0.51857626 2.3316374 7.0577316 2.2237136 -0.39463165 -3.176174 0.18462582 4.2704744 -4.3478208 -0.45710906 -4.8810654 -2.1945996 -3.0795054 -5.1886535 2.5477166 -7.2124715 -1.475009 -1.0776416 0.64056706 0.49475121 4.2620444 2.5035686 -2.295492 0.8629109 7.9763455 7.862167 -2.7355568 3.5221405 4.469602 0.09482223 -0.39910555 -8.859046 -6.5157766 -4.599817 7.228098 3.6065452 -4.1681294 1.8256243 -1.0836478 7.198685 0.92024845 0.0026863366 0.65284485 6.6009636 -1.1508107 1.4424582 -5.0705633 3.007929 -2.2902956 0.63014495 4.99735	3'-hydroxyflavanone is a monohydroxyflavanone in which the hydroxy group is located at position 3'. It has a role as a metabolite. It is a monohydroxyflavanone and a member of 3'-hydroxyflavanones.
14778352	-1.2405411 5.172079 -1.1738374 -2.873334 2.557305 -4.914361 -5.438039 5.0242667 0.023163408 3.165116 2.7216392 -5.739373 0.986387 3.074318 2.6329985 -2.0736508 -0.011525538 0.19523357 -8.606869 2.4020026 -5.163195 -1.8745643 -4.8712997 -3.5286553 -3.2205238 1.2124486 0.40722042 3.7227802 -0.96992236 -4.0245314 1.4120835 0.28839117 2.1079214 3.0496838 3.5600173 2.0011446 0.8034374 3.1842983 3.3072124 -0.10575097 -1.6378446 -0.30710262 -2.93039 -1.6584353 -4.7140913 -1.4348919 2.293236 0.3599054 0.26841936 3.5439384 2.494981 -0.26306424 2.557766 3.5487506 1.5603306 -3.0518947 1.5547929 -2.7880747 -3.6265218 -3.5614028 -1.2802322 -0.4901438 2.6249344 0.014176834 -3.195766 0.4080463 0.10718357 1.8771122 -0.9961482 2.4004896 -0.06572953 1.2161605 -5.0401154 -1.7604189 -1.9626215 1.9837885 -3.3567264 1.5824864 2.7954135 5.038003 -0.6253333 -1.9956019 0.584987 4.3925257 -0.26521727 1.0507046 2.5816715 -0.49407578 2.0121293 -2.648504 -3.0446339 -2.0829678 0.18656303 -0.44719675 -0.2788806 0.46311393 0.19442055 -1.3236663 -2.6645355 -0.6508096 -0.66561973 -0.35997126 -3.7740178 -1.184279 3.0094216 -2.5138063 2.7169242 -0.9492423 0.055817224 3.4159603 -2.2736442 -1.7739518 -3.072615 -1.9826721 5.097941 -3.1428607 3.7097535 2.6029935 4.0393467 5.171245 3.6846597 -1.6752709 -6.3697257 0.26980177 5.0894227 -2.5179708 8.560797 2.8103566 0.68544483 3.1499162 5.2469606 0.5438912 -5.488812 4.3454523 6.9812226 0.48113543 -1.377845 -3.6448731 7.101827 6.3879013 0.24152875 -3.655121 1.4075375 6.523275 3.865823 -4.4222984 -1.9023821 4.120001 -8.641323 0.36520427 4.130029 1.1038947 -7.982643 -0.071049556 -0.7493902 -2.7934253 5.559014 2.1554813 3.834828 -4.8750925 -1.8299441 0.2047356 -4.642812 -3.250317 2.9269805 -6.191101 5.5753393 2.0393505 -0.4385281 -1.0205545 -2.9824078 -2.7644827 5.3438244 -3.147059 3.3050187 -1.9598634 0.43816006 0.1874237 -0.45574278 -1.441098 3.66082 -2.3170297 0.91094446 -1.2323146 6.0841556 -1.1174175 -2.1963153 1.4061986 -0.16575718 -0.49947348 9.534057 0.6601348 -1.9730073 -2.8312075 -3.9435875 -0.28045475 -1.2136947 -1.451577 0.5346231 -2.5809517 2.2242851 -4.548581 2.7295623 2.748793 -1.5383903 2.2471771 1.8800372 -0.76567876 5.4699626 3.6062396 0.24044713 5.5021076 3.5410402 3.859255 4.140072 4.178517 -0.17329219 3.5948782 -0.92393166 -0.29880592 1.7601997 -7.6966414 -4.4552126 -0.4486146 -5.1614823 0.07154341 3.1977901 -4.620888 0.28070253 -2.3919988 -4.1301785 2.8389509 -1.9721054 -2.7758815 1.1035646 2.862278 2.6962693 -0.7772217 3.3226984 -0.12510383 2.3918052 -3.0937831 -3.3994923 -0.57996815 1.4868758 -1.2330301 1.9866785 0.30306876 -0.32240993 0.6098621 4.7461486 1.2793041 2.5501049 0.8652293 -3.293996 2.1598651 2.6581347 -6.8868217 0.572473 -4.0999894 -1.783001 -3.6981163 -2.3958676 3.5960073 -2.6977808 1.0282385 -0.29097173 3.1699276 1.8178204 0.8333907 -1.0263512 2.4271615 2.6633239 3.7112877 7.1784086 -4.0081325 2.9965103 0.23628765 -0.6130515 -1.1077135 -1.0665252 -2.328373 -0.34504563 0.7593905 2.4979646 -3.9404714 0.4120202 -0.69067967 1.2821441 -5.6133237 4.5076365 0.11835043 1.707968 -2.10666 -0.030998468 -2.9075146 1.3054376 2.1606886 0.3192312 1.559423	N(6)-carbamoylmethyladenine is a nucleobase analogue that is adenine in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has a role as a Mycoplasma genitalium metabolite. It is a member of 6-aminopurines, an amino acid amide, a glycine derivative, a nucleobase analogue and a monocarboxylic acid amide. It derives from an adenine.
49796510	-3.1280308 2.1442716 -2.7214499 -0.841888 -0.024042707 -4.144006 -4.79355 2.5196352 -0.20782997 0.78814113 3.7154274 -6.7631226 0.9564806 12.193906 5.0196176 -0.6549573 4.2968807 0.28222027 -9.916929 4.555745 -4.4539986 -0.974787 0.7354471 -4.366139 -1.4032418 -0.6872276 -2.138294 7.435976 -1.6378282 -1.4969912 0.05063036 -0.30371115 5.049786 3.7355466 1.6253513 3.5263615 0.7240559 2.6887672 0.8777967 -1.9412272 1.1035085 1.140063 -2.2779675 -5.626043 1.3855987 -2.6747618 7.0119705 -3.791514 2.676184 2.4238365 3.7902725 -3.17212 3.149301 5.1244497 -0.748206 -1.1580813 -3.0994303 -4.5153236 -4.27549 -1.7681439 -2.9898164 0.78812087 -1.368989 1.3598199 -1.6762266 -0.37520686 -1.7012508 0.9439639 -0.76615375 2.7092566 1.2684994 0.62569076 -2.2224095 -1.1663624 -2.2837725 -0.77576494 -4.0008364 5.961508 8.092519 6.8434935 1.2459265 -2.8374205 0.8996909 0.8909443 -1.580354 -0.29377642 0.4508815 -2.1948576 5.960228 -2.852104 -2.8381863 -3.7714503 0.58343565 -1.1412424 1.4160084 2.786482 0.00962162 0.04473917 -2.5674417 0.39264932 -1.6543748 -4.64961 -5.5083528 -2.5358145 3.2474728 0.7117377 2.6693063 -4.2185783 1.099845 1.8239117 -2.6065817 -2.3148284 -4.2089205 -2.0116599 6.9242506 -3.4211903 3.3290102 0.4035661 3.5878046 5.4973726 3.6212215 -1.2291274 -6.3205547 -0.8695519 6.713189 -5.9862585 6.333285 2.694285 -1.430158 3.6437702 4.2886634 -0.67484254 -8.675854 1.2363417 8.926698 3.7592506 -0.6494772 -4.559302 3.4139378 8.0506525 -4.1546574 -1.8566452 -1.6468066 4.3997574 6.851389 -4.600411 -1.1552408 1.7313919 -6.301215 2.0499353 5.2110405 -1.6142995 -14.227166 1.1054904 -0.76000094 -0.29014057 5.0017195 -0.005744487 0.3594846 -6.532256 -0.803715 0.38204545 -4.3963475 -2.9123247 5.06482 -4.752782 5.4731317 3.5380504 -0.7197868 -2.0970705 -0.9151422 -0.834558 5.8680725 -3.6390436 4.032718 -2.775001 1.1261697 0.32501197 -1.5907865 1.3711934 5.444357 -1.112375 -1.1930382 -3.004622 5.2821803 -3.7233067 -5.9054904 3.6406388 -0.6784128 -0.42779556 6.970231 -2.0127563 -0.2997515 -1.431861 -4.7062182 -0.67574984 1.2676518 -4.5570493 -1.3508446 -2.0714989 3.5457044 -6.278504 3.8538077 1.355537 -0.47405377 2.8160539 -1.1740305 -1.9423144 5.4604006 2.8975534 -2.9034157 7.5173826 1.5992602 2.7653198 5.7899737 1.257857 -0.16363737 4.3971934 -2.030143 -1.1031587 2.5968356 -9.449062 -4.5365286 -2.2463427 -5.4791408 -1.1899556 6.49934 -5.1307974 3.236145 -5.6123867 1.6073704 6.586091 2.2153683 -2.1117182 -1.433118 0.293268 -0.86607134 0.52827954 2.2976239 0.69864166 2.6240468 -6.591289 -2.7823434 0.10287891 0.6477553 -1.3109264 4.1843843 1.1511687 -2.4686456 1.5505335 1.5562391 3.3476098 6.1300673 -0.17120406 -4.053505 0.27709416 1.9144876 -6.215831 2.5114799 -5.018041 -0.66257197 -2.3977828 -5.6018825 3.8219807 -7.49046 1.6367782 -2.7783442 0.5865939 -0.014342293 3.2697964 2.8388608 -2.6171162 1.5110558 8.236098 9.282771 -5.098612 4.2808146 4.174251 0.03960803 -2.712238 -6.6092815 -6.490031 -6.8254805 4.3000336 3.3628502 -4.831609 2.8518963 -0.86633694 3.5858138 -2.0126443 0.8749251 1.7619555 6.612493 -4.9756155 2.2966597 -2.3748739 0.06806177 1.7443283 1.5623248 2.087462	6-bromoharmine hydrobromide is a hydrobromide salt prepared from 6-bromoharmine and 1 equivalent of hydrogen bromide. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It contains a 6-bromoharminium(1+).
194654	-2.4001648 3.849169 -2.7216234 -0.8021304 2.5709815 -4.9014997 -5.4621677 1.511556 -1.7733521 -0.223798 2.0920272 -3.3558023 0.75116944 3.877372 2.522614 -0.26945984 1.0600419 1.0392697 -7.177827 3.078299 -3.0915883 -1.4544103 0.025314346 -3.348502 0.53799117 -0.21909785 -2.2993464 3.1491356 -0.7606063 -2.873425 -1.5412817 -0.6269959 3.878648 2.084825 0.28125423 3.9984202 0.8895646 0.6539466 0.8496042 -0.6136296 -1.3528033 0.26081502 0.4637633 -2.8643172 -1.4287242 -1.585223 5.164826 -2.8503807 -0.5395399 1.9490969 3.478119 -0.04181829 3.8115773 1.7551858 -1.2405173 -0.36807036 -2.586331 -3.7889242 -4.5684543 -0.96236986 -0.9443074 0.6919433 0.64310354 0.91951174 -2.0079381 2.3323045 -1.3229729 2.0093899 -2.7150714 2.8935122 0.9789931 3.735062 -1.2398375 -1.3001562 -1.2850242 -0.10984419 -2.6213448 3.2366877 5.286528 6.436777 2.2635987 -1.6597451 0.63257056 0.5452782 -2.1032462 -0.66846263 1.7549083 -1.0593656 4.510008 -0.94102 -1.6416734 -4.357062 -0.51786965 0.8286417 0.343166 1.5041326 -1.6573883 0.040847167 -4.975581 -0.09108702 -1.1871734 -1.9851751 -4.019952 -2.0466082 3.7917674 -0.24132258 1.4612218 -2.379797 0.8307351 0.84568256 -1.4674202 -4.5344334 -2.6205127 -1.9169804 5.4197154 -2.7726514 3.6749094 1.1696681 0.65122813 3.827758 1.9134481 -2.8215144 -4.6370115 0.0053638965 5.1233897 -2.9416718 3.6407068 2.7711737 0.24314615 0.9846711 3.8757942 0.0045016333 -4.788024 2.756214 5.2620974 2.1781912 -1.6198784 -4.233243 1.0727195 4.1516094 -0.3987664 -0.66150033 0.5734748 2.1098807 6.288118 -3.8638325 -1.3013071 1.6325309 -5.328451 1.216246 6.589763 -2.5794795 -8.613284 0.39548105 -0.86641157 -0.37911743 4.255949 -0.70545584 -0.533676 -5.822129 0.870628 -0.39802504 -3.776568 -1.8149174 4.1752443 -3.5722103 7.4244704 2.5847964 -1.1289502 -2.081063 -1.8913645 -1.3214153 5.1771035 -2.1897776 3.4447708 -2.704122 1.7993877 -1.8548415 -2.0444593 -0.282541 4.8551173 -0.88251835 -2.3783517 -3.448663 4.5656962 -0.39313415 -5.2639594 2.3142056 -0.6967981 -0.7424339 6.9045405 -1.0429814 -0.7142715 -1.1322387 -5.3195186 -1.3584476 1.9167289 -1.9381237 -1.3674616 -2.0283597 2.275696 -7.9905863 2.4794023 0.15898752 0.83416456 2.12394 -0.16451168 -1.6264385 4.8166614 1.0253278 -2.258588 7.4276924 2.2213116 2.2182395 4.2001185 1.0489061 -1.0248873 2.7011955 -2.080388 -2.6230793 2.6008224 -7.954404 -3.6197677 -2.168029 -4.3701477 -0.020870399 3.8077147 -5.1296434 2.6814733 -3.2307663 1.1850196 6.085139 2.0834968 -0.35572726 -1.7234025 -0.24604316 -0.16678926 0.16234809 0.9403392 1.1938437 0.4205366 -5.324229 -2.6484642 1.4940795 -1.1323208 -2.7543404 3.4465058 -0.034147568 -2.5343344 1.9314365 1.0508528 3.6176693 2.5977395 -0.8465905 -2.999007 -0.025800906 2.8290958 -3.9935532 1.6258469 -4.396793 -0.7807767 -0.99244803 -4.096974 2.98672 -4.5197387 -1.7478194 -0.6187432 1.5932932 0.7920202 3.5036423 2.1764302 -0.82130617 0.5529387 5.9723763 7.4076114 -3.6671271 3.526209 3.2650414 -1.0433803 -0.446882 -3.833776 -5.986933 -3.0786803 5.10917 1.7552824 -2.5629013 3.11165 -0.26767892 2.458456 -2.1798522 1.1720208 1.4054793 3.2039583 -3.2044475 2.2862196 -1.2598479 1.13015 1.9581243 -0.0813041 1.5626094	Monodechloroaminopyrrolnitrin is a member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3. It has a role as a bacterial metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a substituted aniline and an indole alkaloid.
5275521	-0.25158444 1.5038663 -2.287354 -7.356721 -4.7957854 -3.3372445 -3.2044363 3.1939628 -3.5802014 6.628562 6.1088357 -4.8846993 5.3539205 1.7263445 3.3541942 -5.5625505 3.7235796 -0.37161082 -10.178571 -4.837035 0.9708269 -4.8255982 -2.8776612 -9.293125 -3.2762322 -1.0732068 3.2844522 14.3506975 -4.111895 -6.2682996 -1.6124885 -0.6435101 2.4903882 2.651938 7.7313337 4.9246874 -0.5798694 4.4605026 1.5313542 1.2540021 4.454976 -1.6515791 -0.30063134 -6.133423 -6.573629 3.1706862 -0.49547 1.4305243 -0.8052709 4.4534316 6.0716796 -3.0210006 6.101829 7.7850266 4.3286047 -1.696343 -2.323042 -1.7682608 -0.38124618 -6.231817 4.30521 -4.9857006 1.1501206 9.400651 -5.0395727 3.655594 2.9822302 -2.2203228 6.5261106 -0.6611806 5.1400347 4.11214 -10.191489 1.3909674 -3.1841676 -0.29039916 -6.401555 2.5830936 4.056218 -3.1835942 -5.703982 -0.6505972 -3.0441175 4.814295 2.631185 -1.2896078 -1.1098201 -2.3712842 5.199056 -1.4845529 -1.282479 2.4514065 7.801768 2.446425 -0.40845746 -0.5147698 4.5584984 -0.7709608 2.0528672 -1.9256489 3.1394167 -1.7287254 -5.9806848 -3.969241 -4.1588545 4.12374 -1.7771956 -1.233795 4.52469 3.8026943 -2.524472 2.0733404 -10.132355 -2.716837 -2.574348 -4.1883707 -3.3726754 5.2014704 4.6660886 10.577186 6.85336 1.4102681 8.427 2.6833785 1.3669708 -12.314259 8.007459 7.9676003 -2.5010576 6.68872 4.587979 -1.4069004 -8.963453 5.50082 7.5245695 -1.4828036 -1.6136339 2.7050927 16.725258 7.9681587 -5.813949 0.16130783 -1.5949018 6.5764174 5.5941358 -20.426792 -3.411237 2.7431667 -10.499254 1.5073175 -5.6234965 -1.023275 -12.341649 6.0910063 4.4391265 -1.9585264 5.1904664 9.410501 13.909329 -5.83059 -13.159389 3.3869996 -0.9334032 -8.252935 2.1584773 -0.9256813 2.3930416 9.919067 -7.033102 2.2421145 3.374663 9.427053 -0.8058812 4.4071994 -5.126445 -2.723362 10.608073 8.343379 -5.680596 -5.7698674 0.85233796 -0.79550505 -8.235345 -0.28410175 7.028411 3.0659819 -6.0657578 0.72581756 0.13384551 1.7044312 2.007982 10.709348 4.554706 -3.1248012 1.557747 1.5044402 7.671121 0.69554794 2.673691 3.9368427 -1.1538098 1.4820266 3.3121288 5.1074224 -1.9438639 -2.802922 3.6656208 -3.615176 2.8586779 0.364571 -5.4486885 3.49575 1.2039303 -8.084071 5.6453476 -2.0790195 1.8325158 -2.1679952 6.6794915 -1.4163035 0.041498717 8.993261 -7.29611 4.2442403 -10.691943 6.2478857 -3.2561061 4.039921 -0.9504112 3.1504018 1.5031873 2.7500658 -4.895189 -5.4574423 2.964768 1.1255336 2.3249085 -4.8561563 -5.735523 -7.0710874 -1.401301 4.0875564 -0.06996595 -2.3567734 -2.2262764 2.4481773 -0.008658662 0.10726866 -4.5351715 6.425034 3.6367526 -0.7440994 -0.16589046 1.6247543 1.2104564 -3.1360908 5.375505 -4.47099 -2.3691657 -2.9299972 -1.7166489 -9.847206 -4.1217513 0.085854575 -0.52861166 6.6908207 4.246082 2.8794475 4.255344 -2.7390842 -4.4200125 -2.7180665 4.272271 4.90382 -0.14706191 5.8648696 -1.3314879 1.7025102 3.0245626 -0.332983 -10.75115 9.582106 -4.0617566 -1.9175119 4.7185216 -1.2281296 -0.840412 -1.056021 8.508742 6.7320538 8.626518 2.3672283 4.6132812 1.6275967 -1.2390164 -6.4914117 2.330876 3.3279448 3.5788062 2.3268986	(2E,6E,10E)-geranylgeranic acid is a diterpenoid obtained by formal oxidation of the CH2OH group of (E,E,E)-geranylgeraniol to the corresponding carboxylic acid. It is a diterpenoid, a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E,E,E)-geranylgeraniol. It is a conjugate acid of a (2E,6E,10E)-geranylgeranate.
5281792	-1.8611887 4.555425 -0.5185202 -6.242006 0.17390461 -11.377508 -4.611885 3.3246484 -3.212815 2.2899253 11.261637 -9.4691 4.743175 7.9855213 6.599861 -0.16421829 4.244895 1.2510726 -13.10392 6.497811 -5.3703732 -6.710391 1.066732 -9.604787 0.51952845 -0.97495514 2.675943 10.807728 -4.5660667 -3.8579507 -1.2148062 -3.1445951 3.1256645 4.0726023 2.4920707 4.9085236 2.3424172 3.7217739 1.9070553 1.280965 -3.2283144 1.3489122 -0.020946667 -6.9727554 -1.4236753 -1.7564609 6.9777417 -2.5319345 -0.14412326 7.956423 7.6868944 2.2428567 0.5485003 3.897195 -0.41088617 0.81171143 -6.577689 -1.434405 -1.3110782 -1.3288742 -4.0179434 -2.4654531 -0.59011316 3.3181877 -2.5432107 1.3382505 2.1691065 0.6533413 0.6836982 2.5448897 4.856712 1.283486 -3.334943 1.938651 -4.466295 -5.139558 -8.40986 8.858673 7.126034 8.7133665 -0.2710886 -4.8574963 -0.8922228 0.16047567 1.5248677 -3.1475549 -2.5716026 -0.9699754 9.628924 -3.1911004 -0.3920677 -6.4375324 0.6844297 2.1708996 1.1860142 0.6207746 2.5951502 -1.1982062 -9.093651 0.13532975 3.347225 -4.9543614 -8.417551 -3.644287 3.2641907 1.1588523 -1.734208 -4.3954854 2.1101413 -0.8520428 -3.7286322 -4.462517 -5.2280464 -1.5857499 6.8420076 -3.5386493 1.8008386 1.4812621 2.1863005 7.2048507 4.2265596 -0.6221103 -5.3539453 -3.2084486 8.124756 -8.23187 6.280255 9.101358 -4.120658 1.4831992 3.4279377 0.7322249 -10.152005 -0.018067025 9.730601 5.481777 -2.9049232 -5.1938553 8.201245 5.8864174 -2.858367 -0.024208687 -0.6102766 4.698444 12.380528 -12.1525135 -2.5889835 2.339152 -5.722121 1.7583499 7.821897 -3.7219505 -13.829716 3.105034 -2.0361283 3.7341104 6.4168663 2.7432163 2.1502934 -7.1871066 -5.147416 1.1167564 0.16732335 -5.191913 7.7845125 -3.9360723 13.815618 5.9793835 -3.6499977 -3.95819 -0.9071669 4.6660767 6.144045 -0.16424423 0.8108417 -1.7867811 8.389651 1.5010877 -7.1061993 -0.13624547 6.7728224 -4.4641447 -12.195373 -2.318469 4.8623824 -0.7367871 -7.577098 1.9073023 -1.0142345 2.3416712 8.076763 2.6074634 3.2591047 -1.4724828 -5.7631283 1.5067697 7.3956037 -1.2414438 -0.06208665 -1.981989 -0.99231285 -7.5342455 3.2571914 3.7184637 -1.0803051 -2.2008114 0.86550313 -2.9089785 7.3009286 2.2711744 -1.4992678 5.458807 1.553443 -1.8722237 4.496603 0.40396512 -4.3103056 1.3176508 2.5504417 -3.8953218 1.7753683 -3.7570927 -8.428086 1.2785823 -8.909777 0.7111712 3.3096864 0.7314126 -0.97056323 -2.4299123 5.258249 10.467219 0.38707575 -3.5695062 -3.63047 -0.73572075 -1.2153864 -0.040210016 -3.0168676 -3.1613193 0.5192619 -3.6686032 -2.8032107 -0.64724034 2.7441404 -2.383029 -0.6397363 -0.98980933 -3.9204607 3.224046 3.4945424 7.958527 0.3794804 2.120897 -4.316962 -1.0739727 3.9332764 -6.6747518 0.61429715 -4.345169 0.5726459 -7.291306 -5.4798326 1.3419062 -6.7024746 1.183278 3.0281267 1.4943901 2.401432 2.109559 2.1738734 -2.8112268 0.2767237 10.825893 8.056192 -1.0691698 3.094941 5.1395364 1.8165175 -0.30801994 -9.618397 -4.689394 -4.276472 6.2470627 6.659503 -3.981463 4.549638 -1.2601377 6.4420233 2.1628978 3.056652 0.08706187 5.96266 -2.5872808 1.1468533 -5.8551846 3.1265626 -3.0700378 4.2582064 4.1267266	(R)-rosmarinic acid is a stereoisomer of rosmarinic acid having (R)-configuration. It has a role as a plant metabolite. It is a conjugate acid of a (R)-rosmarinate. It is an enantiomer of a (S)-rosmarinic acid.
72193831	10.717615 22.559193 8.040462 -16.053545 10.362819 -28.392715 -6.1526604 23.280281 -1.3383774 16.323225 21.444075 -24.033264 -1.7097768 2.2569196 2.8410163 -15.069654 0.6721127 6.3162007 -39.475025 9.785727 -28.171844 -22.060413 -17.120403 -32.457596 -18.768023 17.835424 4.6525774 25.645782 -15.098297 -19.750929 0.7818322 -8.290729 0.79172003 21.404509 25.401093 14.874486 -3.6620805 36.206852 -4.3231525 14.206856 -17.036274 -12.649416 -4.511251 -9.403012 -28.702652 0.3553595 3.9961057 3.6951077 -4.3725805 15.633149 29.95596 3.98912 20.035875 16.173063 23.87675 -15.517633 5.8980117 -3.602961 -7.577275 -15.149365 3.2851214 -25.631897 10.464437 27.537891 6.681749 -0.5377605 5.791703 -0.49533567 7.87438 -0.61371195 -0.58827585 3.569494 -23.332415 15.820552 -4.655544 3.2400782 -17.386246 13.59009 7.160574 6.9867506 -17.731846 -13.051229 -0.33026972 15.129445 5.4852023 -3.6497502 17.951506 12.298315 29.971716 -14.624523 -0.6572262 8.258003 12.613167 0.5600796 -6.248496 -1.0205243 15.545729 -2.3601496 12.284011 14.300749 16.620188 15.3905115 -16.112677 -2.3331115 -13.672827 3.7008655 2.9932141 1.5818399 12.439629 32.47426 -23.860792 3.8199716 -20.84834 -3.6773996 17.516989 -1.7026011 -4.026019 4.4404325 21.406887 24.088558 33.11439 2.7496312 -34.653423 -1.4903736 15.052167 -39.17137 35.042305 28.145687 -0.16550349 26.164122 27.085869 -9.786099 -20.749626 22.47676 30.950222 -2.550548 14.196868 3.64502 41.036167 11.50023 -10.121325 -4.7692504 4.3774314 22.134216 39.541943 -39.245144 -10.279475 38.812397 -30.765947 4.5304527 19.205502 1.1188042 -28.85852 5.073114 -13.025147 9.971249 24.856647 32.68978 38.551945 -9.485477 -23.358301 5.194131 -27.032856 -20.02336 18.71401 -9.401819 32.671097 22.53429 -22.435976 8.357825 11.424188 22.75504 8.598813 -6.7209635 -1.744392 -7.8489428 39.005726 15.286883 -15.480924 -23.702589 3.1500905 1.3600683 -12.38408 -1.9067669 20.063875 6.5137076 -5.61139 -2.0180523 11.628575 11.985616 16.79228 28.345634 -3.428932 -2.964339 -9.02374 6.390444 2.1595669 5.4089923 3.9154453 0.17607474 -18.215452 -12.375929 15.02608 20.92474 5.6055408 -7.4866767 3.7603142 -2.556757 13.081002 13.670649 -2.6756272 1.243775 6.9867725 -7.941273 -1.8293971 8.6811285 -14.022899 5.4872723 23.276148 -5.832291 -6.8616905 -1.2235948 -14.031997 12.147172 -39.353123 -8.09279 -10.096253 -0.21984218 -7.801978 8.784079 -2.7322583 15.467845 -12.811037 -11.883231 2.9735014 1.8266248 32.144558 -3.5692492 -6.375839 -1.893525 6.352106 -5.204879 3.5073204 -10.732684 18.027853 4.6198153 6.5271688 -9.896415 -8.584257 8.223193 20.734118 6.036333 4.374866 3.393564 -1.9608893 4.448936 11.839304 -28.778131 -13.723986 -9.021793 0.61865264 -14.986772 -2.2130454 -9.25083 14.367858 -4.2814474 5.6563663 -6.0351863 19.502705 -9.773704 -6.9111037 0.80472046 14.654239 2.2247458 22.470213 18.293457 -6.3922787 -19.517225 10.154242 -2.7272172 -4.163947 -9.679297 -12.941031 -3.2150812 24.16238 -3.3297057 1.6613575 -7.397913 14.814813 1.7367871 26.104935 4.195554 21.055113 -6.2784524 8.168265 -26.712881 4.689452 8.133509 11.337986 14.538038	(R)-3-hydroxytriacontanoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxytriacontanoyl-CoA [(R)-3-hydroxymelissoyl-CoA]; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxytriacontanoyl-CoA.
134551	-0.119397536 6.862844 -5.5236044 -3.5389194 -4.7448606 -10.890257 -9.835707 0.92852527 -0.54140496 4.12904 4.4328284 -9.533213 -0.6941666 12.184162 0.58079016 -1.3078463 10.580558 2.0254877 -12.134922 9.190264 -8.050655 -4.7077436 -11.5481615 -6.1361055 -5.2414036 -3.0335455 0.9678469 16.340565 -6.072246 -8.002195 2.1110713 -4.38411 -0.23973127 8.191241 10.512931 2.3612852 1.1188521 3.2034936 -6.9169407 1.4484252 -1.6769549 2.5031955 7.7477775 -2.7253728 -4.0117607 -6.834472 7.062079 -2.2416534 1.3805335 3.9761133 9.620616 -4.2844086 4.6687155 2.5153193 -5.125312 1.5296103 -2.4144397 -1.0812718 -7.327029 -4.0797825 1.9509133 -4.1538234 -2.3808494 12.180987 -5.8685026 -0.33488667 1.612715 7.5703745 -1.5441611 2.2970777 -4.96643 7.122595 -6.232787 -4.4108987 1.839583 -4.9978566 -8.032932 13.51173 11.068656 16.42183 -1.8523724 -0.9613114 -0.3931325 14.728827 0.5983919 -8.394485 7.2682376 -6.334867 18.89822 -10.884161 -2.1219773 -1.3750302 -4.5476103 2.8971746 -6.894319 11.1686 -5.6083665 3.982131 -9.035745 1.6211458 -2.6617262 -10.180081 -12.353584 0.68747526 12.18758 1.2437805 -0.83834904 -10.241939 -8.965834 10.709798 -2.2656553 -6.8564024 -3.8895562 -3.4063919 16.208357 -9.680209 3.9280748 4.839121 7.8286304 11.628502 -0.35208365 0.6383719 -7.845861 4.222354 12.550382 -14.210596 16.800114 9.055273 0.7834464 8.213402 11.722863 -0.4013718 -17.752697 9.168292 16.7011 2.3238566 4.0001416 0.89300525 8.868385 14.226824 -4.5312643 -3.4071665 -0.8952333 5.9097366 9.9713 -6.3475246 -8.307206 8.983256 -8.659495 0.23031807 3.6755083 -2.8196487 -17.751776 3.884093 0.6552586 -6.8701534 7.0221887 3.5176575 5.5359616 -9.97306 -8.051772 1.3383067 -14.194709 -7.071715 -2.5798655 -10.196913 18.905428 7.2041526 -8.128023 -8.075007 -6.709219 4.5779343 9.24054 -2.1928403 -1.5837787 -7.4068565 1.033607 12.574484 -9.684368 0.119112045 6.9295154 1.5088406 -7.369253 -1.4559388 9.236606 -6.2878985 -7.0761743 9.379004 -1.8901424 6.745618 14.117538 1.3099462 1.5467961 -5.2798495 -3.6156647 1.1175402 7.66455 -0.7560891 2.2755463 5.0251412 8.614244 -10.4911 3.280025 6.2216115 3.1891065 6.9224 8.44152 -4.7424355 4.9535656 6.714171 4.4544277 1.9987396 0.051476147 0.2253212 6.559854 4.82166 -0.14541993 -0.9847825 -7.7040753 -0.7460298 7.50199 -14.269891 -4.5646124 -5.6696987 -11.603351 -5.029197 0.78415173 -5.0339746 -2.2088914 1.5740358 1.038635 3.7997804 3.2566788 -0.7476705 2.849525 0.9868767 0.23348989 1.9304284 -0.8993753 -4.7569137 -3.048685 -9.086466 -8.726116 0.14043495 -1.9709916 -5.356821 2.2916145 3.7374804 -7.87386 -2.1685538 10.962842 8.204023 2.398862 0.46644586 -6.567709 2.9672005 6.176898 -9.604609 2.9172173 -3.2295446 -5.0793357 -2.7086735 -11.394974 0.9288455 -11.144156 -2.6311417 0.60065323 1.9999477 6.6808968 4.2161126 3.7895806 -8.7726965 -5.5240874 15.019657 15.155747 -7.383207 4.3619537 4.4689517 -8.03761 -9.208949 -17.920935 -5.8557954 -10.172901 9.338985 5.875521 -10.103668 -6.5544567 2.6754122 11.515111 2.2065823 5.1048417 -1.4447618 20.160275 -5.6755524 -3.581578 -14.138696 1.919336 -2.4676685 2.1053302 9.695638	Alpha-ergocryptine is ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.
440962	-0.82465005 8.868057 0.89189786 -2.1754923 -3.571708 -12.541467 0.5683719 1.461555 3.5707703 3.8866138 4.5406504 -3.458529 -3.5837722 1.6261904 0.89687026 0.9613924 4.059409 -2.8927321 -14.236615 8.010351 -5.5344057 -13.492195 -8.64682 -3.3898294 -5.032147 2.4527707 3.3071623 5.6517687 -1.0002284 -6.462921 1.4957743 -3.9233189 0.44478548 7.037112 8.732543 4.492161 -2.1035476 6.8778586 -1.6209406 0.95380425 -6.890458 5.1961336 1.405124 -2.3663087 -5.3815 1.0398995 1.0677692 3.7393467 -4.4580545 7.7010374 7.8043246 -1.242152 4.881994 3.7392633 7.418642 1.9106433 -0.23037148 8.211797 -2.7780352 -3.845303 5.5556345 -6.4066052 4.9812384 10.122627 -5.274898 -0.12428436 5.8592916 1.3462515 1.4478768 -1.3331109 0.8223564 4.6461844 -10.461928 1.3215935 0.52778804 -0.7273768 -7.8849635 5.6296005 2.17621 3.861437 -6.35983 -5.5827694 -2.2149923 3.5238895 3.2461133 -5.537288 6.009852 2.1052628 8.386752 -0.8217632 -0.48394904 -1.6430715 0.75038373 3.4563913 -2.6393466 5.0682254 6.40926 -0.9094142 -1.7618177 -1.9897199 7.93752 -0.26058945 -9.27672 -4.2873926 3.610317 -1.7922492 -4.4586306 1.8993466 0.34488976 6.759542 -5.246451 -1.6378975 -1.3985968 -0.14406034 9.689015 -4.5745163 -3.2273211 3.5145056 5.370685 4.8025823 2.5435882 2.8024182 -9.439279 -0.7215077 5.6167254 -7.5247416 9.152786 10.01129 -5.939372 6.8043623 1.6306303 6.448295 -12.788703 9.19947 14.497833 -1.6228096 2.72663 -0.6544708 15.939898 6.840651 -1.676112 -1.8237034 -1.013371 5.242556 11.226984 -11.211042 -4.518305 10.540753 -5.901504 0.8462784 1.9757009 3.5704556 -10.539372 3.0095723 2.8488448 3.03336 12.066649 8.360946 10.981434 -4.6667404 -10.203086 -1.1031104 -7.904061 -1.7485417 1.2957286 -3.3520947 15.753463 3.4644327 -8.742647 -0.048570774 3.988276 7.4323688 6.7327404 -2.4313495 -3.7922707 -0.014269203 14.449302 10.8671465 -2.070171 -2.6725874 -4.37638 -2.233797 -8.545463 3.7018747 3.54484 1.3967112 0.52697545 -1.3143284 3.6272502 0.594334 6.286438 6.154819 4.371398 -1.7845318 1.7007262 5.1360598 7.0250344 1.725688 0.058931947 -0.37645474 -2.9817345 0.74758494 5.5309877 7.3094144 3.8316195 0.512694 2.7079477 -0.4026041 3.227997 5.2193136 5.1828623 -1.1192851 -2.7048833 -0.88994867 1.2841784 4.0960197 -3.5189795 0.3112901 7.036627 -0.16035038 -1.2776688 0.9125657 -2.7701383 7.163808 -7.346548 -4.1016955 -4.8223386 5.9670296 -2.4510407 4.77464 0.6005486 2.9646149 -2.0985858 0.5563822 1.0363739 -1.999758 3.9450974 -0.25151908 -8.145773 -7.195735 0.6414618 1.556268 -1.7115602 -2.1154897 6.4404936 -2.0328722 -2.8064346 -2.1340034 -2.1706982 -0.7124508 6.031186 1.5635661 -2.0718868 5.099706 0.8334122 2.5069392 1.9788197 -6.1896114 -1.6800045 2.515548 -2.3596165 -4.49308 0.38283956 -0.54697686 1.8403184 -2.0199904 5.414351 0.57726717 6.5399404 -5.5629687 1.910752 1.810522 -1.0300589 -0.69255006 8.884418 8.89653 -3.373313 -5.8474045 1.2762656 3.0662649 -0.67955625 -0.015598416 0.9918529 1.4402773 5.9828634 -6.171781 -3.3115854 0.41324186 6.7599936 0.9362143 7.1952834 -9.1550045 11.667001 -5.174722 -1.5423446 -11.56731 -3.4483867 -0.87763774 7.3086443 5.58139	N-acetylneuraminic acid 9-phosphate is an amino sugar phosphate. It has a role as a human metabolite and a mouse metabolite. It derives from a N-acetylneuraminate.
122164836	-1.2202977 1.6628634 0.564294 -2.4617379 2.592997 -5.6288652 -3.7962368 3.7132545 -1.5967233 2.396456 5.106389 -4.169926 0.0010249987 4.0770884 2.879612 -3.6857545 -1.7333484 0.7612859 -5.6731987 2.4616075 -5.9790435 -1.8539158 -2.0398874 -5.4232163 0.33016378 -0.11184611 -0.082592964 4.179592 -4.8244147 -0.8634858 -2.0238388 -2.3627496 0.20032942 2.160062 0.205532 2.636309 -0.11152058 3.3018117 -0.47993767 -0.95627636 -1.108048 -1.42004 1.6419103 -0.54381776 -2.5932379 -1.2917395 5.602362 -2.1396854 -2.4445674 3.9696913 4.654492 1.0239391 4.0652814 3.1019783 -1.6166981 -0.53709865 -2.7685547 -2.5039492 -3.188538 -0.4648118 0.05243271 -0.1904263 -1.5774505 0.11314236 -1.2753835 1.7698954 -0.46125972 -1.0013589 1.5419691 0.9329119 0.7597103 -0.05278104 -0.13697968 0.7542233 -2.543045 -1.9342154 -4.604478 4.855932 3.815265 5.3540792 1.0369364 -3.0982175 0.39136922 -0.30328986 -1.0825468 -1.0158683 0.25756323 1.6045804 4.488782 0.46469638 -0.1102321 -1.3710082 -1.8496491 0.3716278 -0.696735 -0.2031878 3.452515 -1.1686611 -3.0948653 1.1131651 -2.6343515 0.54126704 -4.2034326 -0.7925653 1.6273319 0.9451432 0.7080962 -5.1313047 2.1774974 1.3474098 -5.4775543 -2.2484336 -1.9181201 -1.0396942 4.5462193 -0.5529597 3.0764885 -0.2844533 0.501697 4.6048903 4.0495534 -0.5677965 -5.315847 -3.586994 4.5434675 -4.940409 4.106039 2.5086308 1.2859817 0.77324826 3.6107788 -0.3939012 -1.7167249 1.5209979 2.1292536 1.7977288 1.9711691 -2.7719164 2.5397146 2.2077372 -3.0877254 0.470035 0.60251945 1.5547796 7.3750567 -2.672858 -0.33432364 2.9547105 -2.891418 1.3852068 5.8477015 -2.4056776 -3.5907495 -2.4296026 -0.49146575 1.4608078 2.7727134 0.38725764 2.039355 -1.6575782 -1.5907967 0.6073521 -2.8792589 -0.30998135 4.13717 -2.8207245 4.4911265 1.367325 -3.8230584 0.01065129 3.1549027 1.6441783 3.168981 -1.4063642 1.0554572 -1.8424087 5.1638575 1.4123492 -3.0420966 -2.313767 3.8280878 3.4429193 -3.3810053 -0.887573 2.2568476 1.0168144 -2.260006 1.4974053 0.7318255 1.3560687 5.292861 2.786454 -0.10982093 0.43379277 -4.3598323 -1.9231753 1.394981 1.5845268 0.28394067 -0.4656028 -3.3440073 -6.7680902 2.919537 3.0853102 0.76491606 1.1561358 -0.8421637 0.35189736 3.4180522 3.9555743 -3.671008 2.2148354 0.017009247 0.101145 1.3415514 0.16700344 -2.1884937 0.010194771 -0.38132495 -2.3263617 -0.18099225 -3.5776424 -4.943495 0.017121054 -3.6667707 -1.5521871 3.1296108 0.119482815 0.22946039 -0.54817 -0.15893894 6.3515797 0.7709291 -0.61351675 -0.52324384 -0.44187075 2.0059006 0.20213443 -0.4247784 0.92743325 1.7429563 -2.305367 -0.46026576 -1.0494343 -0.030706398 -1.1365014 3.0833678 -0.6073963 -3.140002 1.7564797 0.14029106 3.4186897 2.8612862 -0.26151115 -3.579837 -0.97514594 1.5110416 -5.2776256 1.0809674 -3.148826 0.9359562 -1.6678231 -0.658011 1.4318497 -2.0398147 -1.7866535 -1.2068679 1.9468222 1.4858457 4.1552887 0.48891336 -0.95994383 0.48506245 5.6532593 8.016975 -2.2458947 2.617388 0.88347554 1.5621756 -1.0202718 -3.9569542 -5.646387 -5.4098487 3.7924914 6.2156386 -3.3455884 3.836374 -0.903586 5.359786 0.85735685 4.5109134 -0.027439326 4.9449525 -1.8493367 1.1986055 -2.91972 -0.4725033 -0.59888864 2.7276468 2.689718	Tyramine sulfate zwitterion is a zwitterion obtained by transfer of a proton from the sulfate to the amino group of tyramine sulfate; major species at pH 7.3. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a tautomer of a tyramine sulfate.
6444117	8.411355 22.452682 4.973679 -7.8414555 6.501081 -25.819836 -5.187737 15.571484 2.7025924 14.940871 19.388775 -14.930323 1.9524858 9.715656 6.8464613 -9.719286 9.950504 0.6458384 -36.66625 15.500317 -19.143202 -18.425974 -18.629263 -18.23601 -18.125338 6.8368464 6.2952337 20.82281 -8.711509 -15.950622 -0.2155744 -0.030677618 2.444397 16.883049 23.582811 9.629216 4.7767363 18.985676 1.654436 3.3796878 -10.945453 -0.3120312 -5.543038 -8.209828 -19.548805 1.8774127 6.8663554 0.105324134 -2.576448 9.05966 21.529732 1.0851605 12.127326 11.984976 17.008478 -6.264843 1.1850977 -0.21973568 -7.0408487 -14.53536 4.537024 -12.563798 10.812639 18.965157 -4.3104396 -0.04554807 6.188122 1.615372 7.244966 0.85826105 2.8392172 6.4817038 -22.958242 9.168931 -1.3516414 3.5755012 -19.855309 11.782871 6.7176557 7.991596 -9.320484 -8.23791 -0.5307754 12.694471 2.0599558 -2.9615412 9.921607 5.107744 18.686762 -11.981848 -3.0561626 -0.87309355 9.499736 3.3989854 -6.776134 -0.8920261 13.966593 -2.9459004 5.930749 4.0479136 11.3208 8.916684 -13.058644 -1.8011794 -1.8427106 0.09052877 1.656558 -0.007586539 8.078727 22.4498 -18.451794 -4.2185655 -14.858744 -5.207791 13.365234 -3.0642931 -5.8154907 5.065472 14.783526 15.953204 20.419207 -2.0699058 -21.992777 0.008791596 13.477388 -26.19361 30.58642 17.145794 -5.233521 22.838823 14.605472 -0.6538677 -19.5196 20.76635 28.743519 -1.3487024 8.48356 0.07859559 29.547508 18.615652 -1.5150454 -4.9113493 5.4778695 16.958046 28.692556 -26.582113 -8.75967 28.058279 -25.29901 2.796417 14.741236 -0.15728265 -25.15878 5.4069877 -6.9433026 4.585806 18.175991 22.354635 27.284555 -12.975789 -16.747797 3.371449 -21.676882 -10.539912 11.662751 -10.772465 30.603325 15.356537 -16.259348 -1.455087 6.53547 15.122498 11.50427 -4.686578 0.18541282 -4.880872 27.184855 9.530512 -3.3799052 -4.4275627 2.3337176 -2.4927251 -8.785321 -2.3583677 16.628017 2.620805 -3.4335103 -5.052621 2.1720057 -0.9461852 15.778953 14.134413 4.6407275 -5.8298903 -2.4396493 9.838063 5.723803 -3.831536 -0.49651223 -0.69268656 -6.387913 -9.35495 12.279762 15.262638 2.497403 1.9806743 3.0079305 -5.6827207 12.940059 11.744876 3.2174973 5.947466 3.1238706 1.5439194 3.1100693 10.675557 -4.96273 6.3376346 13.544506 -2.152854 -4.3744464 -5.2875366 -9.977315 9.246139 -19.203592 -8.02559 -7.979996 1.1074687 1.578415 -0.72220266 0.6931936 13.415962 -6.2147098 -6.191688 -0.7967831 0.9371773 18.06492 -5.818531 -5.4430704 -8.120331 4.204317 -0.2846804 -0.97748804 -6.2556686 11.135752 0.42777246 0.47907507 -8.616683 -4.8244543 1.807221 15.530462 8.322829 5.5421524 1.0839047 -1.8917589 6.2900386 7.047477 -20.705555 -7.496731 -4.623617 -2.1819081 -10.839362 -6.4407234 -3.5928407 6.42331 -2.4869726 12.197128 2.313271 10.842476 -6.627282 -1.0702034 4.134103 12.928071 -1.9299092 20.291664 8.883578 -3.5068457 -11.144296 2.095652 1.189955 -1.0161904 -3.6882923 -9.669159 1.8311493 13.493348 -7.7778387 0.83105606 -7.1785474 10.749375 -2.5213857 15.155909 -3.5345116 15.04976 -5.677259 2.916425 -16.87447 -2.3847845 9.441306 7.267527 7.842948	(2E,4Z)-deca-2,4-dienoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid. It is a medium-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a (2E,4Z)-deca-2,4-dienoyl-CoA(4-).
132472307	4.5777364 18.127794 8.49275 -11.955616 1.1887319 -25.219912 -7.7316046 6.0031223 -1.9237661 12.027865 14.831652 -15.375189 -1.3452786 3.4357493 3.4244142 -8.5692 8.280075 6.1565113 -38.221893 9.244151 -9.095513 -14.966799 -6.096087 -23.978033 -15.304997 13.0009775 2.9580917 22.857782 -8.884918 -15.673995 2.502268 -10.406512 -2.4089754 15.982124 32.624138 11.494488 -8.525417 29.148184 0.0433708 11.073852 -10.328426 -13.672143 -4.3191695 -4.4857225 -19.474358 2.8183403 -3.201187 10.693112 -4.1972017 26.87594 19.892298 6.7917314 19.485865 9.643525 19.30751 -11.690919 -2.73122 6.0087733 -2.107306 -7.784919 0.8667126 -24.662281 -0.13723111 27.301493 4.1317983 1.6394039 4.275289 0.4838742 8.970631 -16.102533 3.8772674 1.5446876 -15.7237625 12.198317 -2.8844137 -0.80925316 -17.521296 23.80363 3.7781367 6.311422 -16.734999 -6.4465437 -0.9878779 17.584574 7.591445 -1.5024225 10.693397 6.553568 27.505016 -18.337917 4.2481003 7.3616514 13.512511 -1.9541911 -2.1334906 -6.623134 9.978268 2.7123537 8.863957 7.369377 15.986916 5.363368 -20.05193 -2.2378592 -8.833317 13.374956 2.2384949 1.7859975 8.751483 18.485825 -13.117061 10.586046 -14.238697 -7.8090057 11.45079 -4.5686255 -13.387597 13.403148 20.684042 21.622995 31.468588 5.6274476 -12.083333 -3.6187344 16.013845 -48.072304 27.19442 29.245995 -12.502579 23.336874 19.397669 -10.539837 -15.905651 18.47806 32.590466 -1.8234422 11.348203 1.782112 33.766663 15.412668 -16.473288 1.7472193 5.111734 10.191556 36.236702 -34.03878 -14.390037 31.425306 -25.946043 2.6420944 10.580196 2.0127745 -22.635677 7.4542003 -7.9404573 11.606053 20.44033 25.861622 43.366776 -8.389969 -35.02285 8.433109 -12.782509 -13.161929 20.307348 -0.11956568 31.452059 23.85624 -16.02366 13.494368 13.182255 23.334917 3.4899728 1.6908531 -5.253542 2.5677168 33.663994 16.167767 -20.938807 -17.861572 -6.916811 5.5609813 -16.796602 1.8383907 14.640742 4.1080775 -1.6659799 -6.978612 10.576831 12.64724 8.40106 27.900372 0.33706254 2.7900913 3.1139812 11.204131 8.323668 12.284424 11.396323 6.02364 -7.775307 0.072284386 10.143389 13.981127 9.276113 -12.545523 -1.3675773 -2.9272795 1.5486617 6.400475 -7.1069117 -0.7999507 4.388435 -21.366083 -1.6087155 2.778465 -7.2379503 -7.457514 20.58096 -12.632773 -8.718658 13.770868 -11.369616 16.225624 -35.412064 -0.6482061 -20.173405 0.9803352 -6.087208 13.67219 7.212321 5.883985 -3.505683 -9.529769 1.7451992 2.3571393 31.951479 -2.7816267 -22.588669 -9.855886 -6.639296 -6.0295224 4.1768365 -5.9891896 10.494042 9.382534 1.4221745 -8.082702 -8.439953 17.759243 15.53269 2.2019196 -7.3457565 6.654487 12.39509 0.20863572 14.801429 -23.275263 -19.47613 -5.504779 -0.012452066 -14.509046 -0.9782512 -8.339078 11.078613 -2.666494 11.297475 -6.0785713 21.128181 -7.298705 -9.554986 -4.494751 2.1842403 5.1004124 12.487278 36.723717 -5.8334017 -9.821594 20.561787 -2.9853318 -9.179007 1.1985254 -5.8587213 -1.7083691 23.220108 5.4860716 -1.4304312 -12.306168 21.68965 15.401628 15.437531 0.29015923 25.909784 -2.4144464 13.122074 -18.735401 6.5721188 -2.8596344 10.377756 10.458434	1,2-dilinoleoyl-3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-sn-glycerol is a 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as linoleoyl. It has a role as a Brassica napus metabolite. It derives from a linoleic acid.
91828223	-7.523183 13.7335615 8.32449 -2.2245464 1.21892 -41.717377 5.410554 -0.7668138 24.774569 10.37425 0.17247015 -10.296276 -19.34135 10.608587 10.638207 -6.700992 11.119918 -19.814545 -48.716072 23.782612 -12.23185 -32.56389 -24.549067 -11.149954 -17.484615 3.8942218 7.181487 13.406822 2.8832417 -13.557431 5.6810236 -5.052562 6.4454517 18.89872 34.31078 1.3111277 -11.506112 22.082758 6.228058 0.93855286 -21.987001 9.755522 -3.7082753 2.337598 -7.030988 -0.17579773 -2.0425842 16.221481 -2.863613 44.76598 15.954764 -6.8890862 22.1409 5.187591 32.895016 -0.63892496 -7.894089 21.773241 -7.9697976 -5.925421 10.412751 -15.223328 3.6234848 11.200451 -14.344326 1.0440625 10.97219 7.937023 -1.1631515 -15.024091 1.9934378 9.973494 -24.040916 8.308701 -1.2181637 -14.481352 -37.43713 22.597298 -0.80849373 4.9767303 -21.629183 -15.743417 -12.763574 6.8047113 13.064553 -6.0290756 18.988935 6.140441 18.255634 -6.4155965 -3.080436 0.7684876 -0.63885736 9.880017 -4.9100137 -9.986412 18.955933 5.808344 -0.47968817 -7.792314 21.29979 -1.5920153 -29.857887 -1.7523382 18.044323 7.768081 -4.492283 2.415998 3.8144088 12.518717 -16.552467 12.898465 6.6916776 -3.7913606 30.729055 -20.60331 -8.805723 12.497875 21.247866 18.15145 19.208021 7.56527 -23.60907 -7.7899733 15.946193 -40.800323 35.787502 17.916903 -25.524109 18.036232 0.7966705 10.774081 -28.575792 37.338593 44.14576 8.783904 9.727502 -7.6694174 36.185104 29.35823 -17.319883 -1.123001 7.609415 11.078518 47.313778 -18.812372 -15.935451 35.706528 -27.210272 4.161109 17.341671 9.080024 -21.231087 9.560367 1.3693991 10.737674 39.444683 22.192413 43.451233 -9.118181 -40.651634 1.1102258 -20.31572 -1.863867 13.024924 -6.2851176 58.41176 17.297813 -25.489902 0.35198146 16.751493 23.947876 18.592548 -4.333651 -7.26461 -0.2335623 30.434813 29.527615 -7.564702 -6.0314856 -21.877634 4.904388 -20.65539 1.5335162 2.3243055 -7.146764 5.085766 -16.572927 8.320948 -1.1688495 14.968833 11.098105 5.8671627 13.966171 1.4986095 15.442863 4.585061 2.442183 5.044488 5.5698466 0.7833979 -4.3122215 11.452385 29.21009 10.50761 -2.372967 -3.3225145 1.5531282 -0.9263084 16.774334 4.0018506 -5.901289 -15.046291 -8.179359 -10.392691 18.471058 -5.947254 -0.35819256 10.900189 -11.648502 -4.387106 0.63182145 -3.3775759 20.959946 -9.597998 -19.333508 -20.285091 8.479167 7.9936028 12.502263 -1.0308934 5.3833685 4.0853925 2.1976285 -4.251823 3.840494 21.519714 -2.3426714 -30.258772 -13.237386 -5.36967 -1.1214988 -0.07474077 -7.103426 17.134846 4.775946 3.8879247 -14.779974 -6.6744537 -3.6978815 8.036311 7.34981 -13.154666 11.700002 12.450922 16.677399 0.83338815 -30.724178 -12.954345 7.37271 -13.717609 -15.202342 5.1400347 -3.7497704 4.3293405 -8.704528 14.551867 13.803897 23.132317 -6.1561003 2.562567 1.0261468 3.9087324 3.335702 32.280373 29.139603 -4.446678 -14.374501 16.25498 14.680812 -0.7821049 -4.4845805 6.1196537 1.2567999 21.521973 -19.707516 -11.7966385 -6.9823713 26.057726 6.9582844 13.689555 -13.762058 37.062263 -3.9976678 9.512227 -33.77841 -6.047066 -7.259332 18.782822 8.726561	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino pentasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, betaD-galactose and N-acetyl-beta-D-glucosamine units connected via sequential (1->3), (1->3), (1->4) and (1->4) linkages. It is an amino pentasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
4357428	-0.48964334 2.436037 0.38780415 -3.088025 0.7014149 -6.013876 -2.8036335 1.85761 -3.7334583 1.9364523 4.0148516 -4.2361336 0.6623263 1.3749988 0.7903526 -1.3969563 -0.9897675 0.5738641 -4.319884 2.2441695 -4.739729 -3.4683974 -0.764068 -4.872497 1.018041 0.95443547 0.7540538 3.8085976 -1.1267066 -3.0303118 -1.3847383 -4.03692 0.65022624 2.1418402 0.734425 2.1127179 0.5426836 2.302947 -0.0845105 2.6098137 -2.6061978 -0.73767555 1.3416059 -1.0965556 -2.0281594 -0.141458 3.5145898 -1.0133306 -1.434485 2.9084108 5.062258 1.1106851 2.0048935 1.4442161 -0.7861394 -0.49443474 -0.39144093 -2.5782917 -2.0494933 0.13685639 -0.9912813 -0.89435893 0.41594982 0.8478414 -0.8897174 1.0734985 0.5392785 -0.6183058 -0.1582638 0.69234306 0.93531066 2.4523315 -1.1325516 0.28410318 -2.7343569 -1.180126 -2.9485943 2.529918 1.9118104 3.9057834 -0.10814333 -3.4955516 -0.31961513 0.30302888 0.29969627 -2.36848 1.2822827 0.95808345 2.6590233 0.7689512 -0.5846166 -2.3481436 -1.1818657 1.2490637 -1.1532817 1.4803985 -0.2312618 -0.1117748 -4.19529 -0.8024202 0.37184095 -1.478436 -3.4311652 -2.8814473 1.0447096 -0.0033523738 -1.1105218 -2.3756824 0.44629616 0.6593628 -2.627202 -3.0920405 -3.0847561 0.018080011 4.14262 -1.9592407 3.2019188 -0.11943703 1.1347288 2.3235726 2.073798 -0.82611805 -3.903449 -1.9445201 2.8168156 -3.3407598 2.5114453 5.226567 -0.1185763 -0.5066989 3.253112 0.23351209 -3.8524687 0.18172 2.1933084 1.345589 -1.1608055 -2.737606 3.7483518 0.11178629 -1.3187029 -0.59513927 0.7601829 3.88002 6.5909944 -4.0194707 0.99297965 1.6807991 -2.3697944 1.339359 3.8302474 -1.351734 -6.8580284 -0.044518277 -0.335853 0.85838306 3.4057987 1.0088539 0.44247067 -2.8252234 -2.2167256 0.4314081 -0.803655 -2.971273 2.4429398 -3.4166193 5.568369 1.8526243 -2.413381 -0.5908836 -0.7733166 0.94913685 3.301046 -0.2146573 1.7356349 -1.5662155 3.8815544 0.25224984 -2.694263 -2.370742 4.9765153 -0.229183 -3.6042829 -0.48512697 2.287084 -0.21941453 -4.310778 1.3453268 0.59118146 2.5898097 5.2228723 2.4002435 -0.8032264 -0.998701 -5.361434 0.26694357 2.4965715 0.8651389 0.24428211 -1.0013466 -1.7933536 -4.0824738 1.7546122 2.5329676 0.8829498 -0.6076782 1.0272038 -0.22113112 3.8813279 2.4745195 -0.37542596 2.0734653 0.07473622 0.38277394 1.9649127 0.10524993 -3.2002897 0.47522378 0.5109363 -1.5781788 1.295443 -2.1361916 -2.9709961 -0.45593792 -5.73317 -0.07139119 2.2784228 -0.48029807 -2.3639827 0.32898495 1.0573143 5.159242 -0.56938 -1.5783656 0.6496665 -0.14007063 0.26433545 0.045566484 0.49504057 -0.24768248 1.727509 -1.1745551 -1.3406031 -0.8867513 1.2194443 -2.3251462 -0.4566429 1.2519336 -3.654253 1.6195238 2.549387 3.869959 0.4031707 1.1074344 -2.079594 0.03383623 2.9233935 -3.5499468 0.82287246 -2.4774282 0.51105535 -2.4057462 -0.9793329 0.5103454 -2.092432 0.6361651 -0.1038012 0.43658352 2.9457421 1.3317113 -0.3041957 -0.028971314 1.2611877 4.867076 5.8517466 -2.1379998 2.415652 1.6179775 -1.3672144 -1.1900568 -3.7512 -3.355737 -2.9050326 2.294158 3.4450417 -1.1610866 1.8552265 0.11072635 2.9809713 -0.73303086 4.13118 1.4827851 3.2283278 -2.6752672 -0.13526379 -4.1874037 0.4254915 -0.2947749 2.808353 2.0733361	3-amino-3-(4-hydroxyphenyl)propanoic acid zwitterion is zwitterionic form of 3-amino-3-(4-hydroxyphenyl)propanoic acid arising from migration of a proton fron the carboxy to the amino group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 3-amino-3-(4-hydroxyphenyl)propanoic acid.
13093115	-0.4497055 0.87108064 -0.7291204 -2.9922879 -2.0538294 -3.1832416 -0.4485251 2.132131 -0.8886735 2.576775 1.855684 -2.7934449 1.496967 -0.3968825 0.62944555 -2.2781296 1.8878633 -0.21753383 -4.904894 -0.35723382 -0.047663495 -3.8811767 -1.4490286 -4.9546685 -0.9744752 -0.004645616 1.8255744 5.4770155 -1.7757758 -3.6781762 -1.277697 -1.6795269 0.99181104 2.209365 2.4851966 3.4425035 -0.2472379 4.019069 0.8552262 2.4843588 0.27884486 0.29281554 0.07394825 -2.2463303 -3.9380097 1.174757 -0.048244342 0.5712731 -0.5431297 3.155944 3.2082548 -0.34614953 2.634889 4.0134225 2.1594257 -0.4699244 -0.50237334 -1.1145416 0.20424849 -2.3716292 1.3086584 -2.7102199 1.0816982 4.07274 -2.8013132 1.3938668 1.7688819 -0.35194182 2.662382 0.33939743 2.8915656 2.3672543 -4.158621 1.0360367 -1.0975147 -0.78921866 -3.793509 1.1785038 1.7759712 -0.07979798 -2.7137616 -2.13648 -1.4075692 2.761233 2.0433805 -1.3893327 -0.9419512 0.2588759 2.2678134 -1.1557622 -0.8943295 1.405864 3.1235588 2.122683 -0.34854674 -0.07174137 2.068497 -1.2496243 0.32447457 -1.1662774 1.6053532 -1.0114497 -3.1762264 -2.3009863 -2.6090195 0.9576155 -1.7185733 -1.1746024 1.5240738 2.45645 -1.4587195 0.23257166 -5.125292 -1.1372178 -0.55639356 -1.3704194 0.12732804 3.0786698 1.0524029 4.5843105 2.6912854 0.534324 1.7976139 -0.39252874 0.69603425 -5.319193 4.300487 4.2911196 -1.5471166 2.8695798 3.0225759 -0.5322305 -4.4522734 3.0322378 4.106739 -0.23951508 -0.59334636 1.6175544 9.092559 3.5653443 -2.3139052 -0.37807122 -1.3517591 3.7104523 3.7764337 -8.822059 -1.8490385 2.0774982 -4.012573 1.0993543 -1.0750325 -0.3764891 -5.548703 1.8494023 1.197223 0.42504278 3.4388113 3.934152 6.6307707 -2.637344 -7.071037 1.4950418 -0.82662517 -3.8399162 0.7239297 -1.7428391 2.8879194 4.086955 -4.051573 1.6528096 1.693364 4.1835637 1.6119556 1.8713989 -1.5997455 -0.63014513 6.3178625 4.8574395 -2.8772085 -3.298595 1.620556 -0.89869887 -4.7245207 0.6222006 3.5425615 1.814945 -3.919235 0.42213708 0.19356963 1.5952516 2.9094691 4.843333 1.9744515 -1.350801 -0.30907243 0.6836303 4.089666 1.7005439 1.5206522 0.54125315 -2.9071918 0.18453409 1.3994395 2.70134 -0.911106 -1.6259737 1.6425762 -0.66071 1.3015541 1.2975523 -1.3624601 1.0422043 0.8018737 -3.9284277 3.1158223 -0.3620817 -1.2205904 -2.4149866 3.1901648 -0.35184848 -0.4207145 5.286365 -3.6083882 3.1956415 -5.220215 2.4689445 -1.5374583 2.8854396 -2.0342052 1.2523605 1.2819761 1.2193031 -2.8192043 -2.871184 1.06616 0.6440133 2.2558875 -1.5564573 -3.8304348 -2.6456203 0.2918234 1.733339 -0.57615495 -0.35321072 -0.113341 -0.76088667 0.08846526 0.205637 -2.689469 1.7450627 3.2612712 0.6528004 -1.2969276 0.41280544 -0.04152222 -1.481498 3.310781 -1.734485 -0.7390708 -1.9667932 -0.14324164 -5.155146 -1.3361493 -0.48167706 -0.54939735 2.5136735 1.5253868 0.55165124 1.883462 -2.0217252 -2.0722191 -0.63612396 2.6872253 3.811816 0.55500156 2.1164339 -1.7427391 0.10838611 0.04102534 -0.57748467 -5.133371 3.8137145 -0.08709811 -1.4057885 1.8553689 -0.6631339 0.72519857 -0.48367456 4.0952244 1.4098071 5.159953 -0.045829788 2.5919971 -0.5471046 -0.48833108 -3.8946166 1.6722808 0.4387552 2.414609 2.5048623	7-methyl-3-oxooct-6-enoic acid is a monounsaturated oxo fatty acid comprising 3-oxooct-6-enoic acid having a methyl substituent at the 7-position. It is a 3-oxo monocarboxylic acid, a branched-chain fatty acid, an oxo fatty acid, a medium-chain fatty acid and a monounsaturated fatty acid.
91972306	10.128094 11.227088 4.231243 -22.735981 10.497903 -12.613991 -9.279606 21.911852 -20.123898 12.207667 15.507536 -36.07524 0.19383085 -10.44945 -8.956216 -10.539611 -8.874851 20.619322 -29.948797 -4.522682 -20.84009 -14.194112 -2.995023 -48.562016 -8.980976 37.192886 1.2339473 31.762098 -19.189966 -17.5264 6.5028524 -16.868828 -3.1890981 19.46514 23.326174 16.438072 -25.431383 51.605873 -12.498192 24.794472 -11.373491 -35.50497 0.26115572 -4.3065686 -34.470005 -2.3462145 -11.607902 11.257748 -1.2923775 24.02269 21.518404 11.260452 19.74638 18.30335 17.913027 -26.176813 5.877868 -2.3854125 2.9010239 -9.595564 -7.6002593 -39.790966 2.575322 47.15376 25.87584 -3.2836325 -4.646772 -2.8907018 10.270627 -11.365752 -3.570199 -8.602665 -14.083705 21.544779 -3.2747746 -1.1871905 -0.8607137 21.10031 4.5689125 3.3061092 -25.67903 -7.1095166 3.0173547 25.828379 7.642215 -2.8090255 15.650221 8.647729 44.1867 -23.552753 12.90836 26.311989 21.951988 -8.480549 1.5438297 -2.8454325 0.73965853 -1.1101693 18.30854 28.061966 19.333141 18.413435 -20.26347 -1.1239884 -27.0264 21.548513 4.76242 7.5173225 13.308536 37.068325 -15.89569 21.771187 -26.313946 -4.796638 9.051353 -6.6257343 -1.5274595 13.680196 23.570023 36.163517 40.376537 18.089298 -30.348211 -1.8384866 12.474253 -51.84867 25.09533 37.39704 4.074923 20.609356 42.414318 -26.961403 -14.366195 14.64889 24.574509 -9.651342 23.265669 13.4963665 46.274475 -5.704527 -26.6099 4.449443 3.627443 18.674774 37.471874 -48.31571 -19.066069 39.287674 -27.351963 6.0781875 10.791501 -0.3136537 -23.064152 7.685913 -20.229895 13.53277 24.226482 36.111412 51.177414 0.15873331 -35.293182 7.7224894 -23.038942 -28.206985 24.793684 6.1242337 20.051125 34.800163 -14.834588 26.466698 11.626991 30.13577 -6.645412 2.1046844 -10.781834 -3.9506695 44.76493 20.543856 -46.978 -48.196293 3.8285959 6.3854933 -16.547253 4.309994 28.39218 15.720305 -4.289674 -0.34752905 23.24444 34.80752 7.157265 44.961926 -13.054237 -2.3489203 -3.7119846 7.984257 -1.7420087 26.769073 20.872028 6.555229 -24.952166 -3.6824207 13.200211 12.045636 8.523309 -32.212376 2.5716934 1.7761017 -2.1111033 1.2885237 -12.4306135 -5.024595 20.232548 -35.132854 1.2258629 -4.7556005 -27.580225 -7.4282417 28.545118 -16.952147 -10.700127 16.028763 -18.979221 16.64814 -64.92196 4.898258 -21.16041 -0.9469866 -25.177149 30.037287 -1.3975296 4.3513346 -21.345665 -12.780654 0.2928724 1.1908761 40.686447 3.910111 -13.420682 5.8343368 -6.634842 -15.790432 9.9175415 -6.406234 11.689055 13.113161 10.278444 -10.371901 -13.330012 24.761656 22.359083 -3.936787 -7.4031262 13.66125 4.301548 -8.049913 21.044905 -31.557783 -29.16533 -14.843153 3.1693745 -21.197104 -2.177744 -15.152209 17.31342 -0.84908664 1.3574648 -29.612743 28.85239 -11.504069 -22.119015 -15.68556 0.7943257 5.724379 3.5485284 37.313274 -16.550383 -20.002268 24.334707 -18.775517 -19.465366 -9.782802 -11.1115265 -10.722065 31.431185 9.496941 2.9488552 -2.1432152 25.537697 21.694427 25.612894 5.251429 23.109535 0.3481966 10.835045 -28.347523 24.009638 -5.439762 16.21986 21.746403	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid is a C81 alpha-mycolic acid having a C55 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoate.
24896702	1.7730548 6.4233727 -2.5889566 -5.2226076 -6.631835 -3.7086656 -5.6277113 3.7112734 -2.4568958 8.448439 8.936223 -9.089384 2.6739552 10.751674 4.42994 -4.521925 8.653049 -0.19504993 -13.168252 1.5540072 -3.0851166 -10.428642 -7.5377083 -6.011565 -6.475906 3.0586343 2.7063072 16.298985 -3.4025385 -8.446645 -0.70295835 -1.9097626 0.6569092 6.047394 10.282513 5.217767 0.06563282 4.767585 -2.057012 1.2524713 -1.8648765 -1.5269414 6.9697614 -6.563539 -4.9231906 0.08474247 2.020544 -0.7406739 -1.6159122 6.019976 7.9268584 -2.674541 5.6827254 4.826433 2.7930124 2.7538598 -1.7042756 0.24558094 -0.7668145 -2.907907 3.9465225 -7.3918843 -2.3228703 9.19296 -2.2435038 1.1475824 3.3264792 2.8657758 3.0000863 -2.1525004 2.774211 2.7199652 -7.924716 -0.16016153 -0.043445453 -2.0220957 -3.7324617 10.424716 5.393033 3.3356247 -4.6836457 -2.6632295 1.111696 6.1456823 2.919275 -3.1031868 2.9991007 -3.7472498 13.072319 -4.9280143 0.2721359 0.63414294 3.721986 0.47208732 -1.1883758 4.711441 2.5908828 2.1067088 -2.8539135 -0.24863157 2.923568 -8.274214 -9.72467 -3.9044828 1.1387433 4.054105 -2.0322027 -2.8964305 1.371088 4.5973997 -5.5366273 2.716287 -6.399376 -4.043709 3.9818451 -4.6741986 -3.1874123 -0.049629733 5.441044 11.742568 5.4881516 2.5124083 -0.81129813 0.100815855 4.9023247 -13.25708 9.575241 6.2833505 -2.8329709 9.234844 6.480543 0.59778535 -10.383867 3.0946934 12.176211 1.8286128 1.3781251 2.96815 15.046651 9.710398 -6.206372 0.8984737 -1.0802865 7.1978493 6.1550403 -15.763682 -6.283591 5.3965473 -8.886694 0.5734978 -2.3583074 -2.6593037 -15.635337 4.746016 2.1179903 -1.7917219 7.5251017 9.145175 9.698644 -7.1170287 -8.395446 5.0613227 -3.8390899 -7.7245984 0.44159612 -0.7060428 8.3630295 7.080003 -5.3473697 -0.20283332 0.8302481 7.3108554 1.6830728 1.0051278 -4.8868003 -2.7230988 5.7503386 7.5022798 -4.250944 -1.275393 0.041171506 0.60608965 -10.571193 -1.4291441 5.0706844 0.3264615 -6.1229987 3.9359365 0.7609613 2.952092 4.811796 9.533348 3.5547273 -3.6853888 0.6598425 1.8580581 7.0980735 -1.2614032 2.3568492 2.9422736 0.7388563 -1.6042548 4.609136 7.4149723 0.44157088 -0.1535776 2.859791 -4.5977783 4.2255826 2.6776712 0.14297043 4.203745 1.5721073 -6.850894 4.329563 -1.8766344 -0.5616182 -0.9387804 4.3493347 -0.35911468 3.3771942 -0.0068035126 -6.0820704 2.9017048 -9.67876 -1.0924331 0.029854268 1.2428536 -0.052419543 1.4757036 1.6126392 2.881617 1.5159457 -6.228302 3.053614 -0.24544245 4.1925015 -2.7826722 -2.926109 -9.147769 -3.9443862 -1.5373876 -5.788703 -1.2736614 -1.404345 -0.7490022 0.6764695 1.6609932 -5.1893153 1.5855589 5.598267 3.2476516 0.38735613 2.815954 0.4488694 0.26985064 6.944716 -5.2826552 -2.0655425 -3.9988267 -4.2737274 -6.3080845 -5.184067 1.3824233 -3.5620046 2.3056738 5.776358 -0.17683405 5.0287347 -1.3004326 -2.0737793 -0.45467746 -0.008646965 6.9995575 5.5164857 3.5533407 -0.9503838 2.067203 1.5436977 -3.6014376 -12.18973 2.6539438 -4.372461 1.0548706 7.153876 -3.7027354 -6.137587 0.73097956 10.773911 6.414479 4.551847 2.4069781 9.79666 1.6236575 -1.0641875 -10.438728 4.204583 0.70038617 2.1713274 6.0738683	Aplysinoplide B is a sesterterpenoid isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesterterpenoid, a butenolide, a primary alcohol and a secondary alcohol.
276202	-1.3191532 3.118299 -4.829628 -0.8762033 -3.0876527 -3.3592598 -4.507699 0.8943635 -0.8695725 5.2373853 3.3571506 -4.114348 1.7913705 7.3252707 3.7877436 -2.5110319 2.3695784 -0.36767498 -7.744834 -0.12581456 -1.464641 -4.718705 -2.799502 -1.5150255 -0.3863184 -1.6423994 -0.40769112 6.449708 -0.7416283 -3.6002233 -1.5739465 -1.5461433 1.1346685 1.7784725 2.1988664 3.1034267 -0.39621586 1.3921298 0.8270403 -1.289475 2.6083376 0.37592918 2.1602213 -4.8116117 -1.4987836 -1.6294389 1.5390999 -1.6556103 -0.75597584 3.3456094 4.6952615 -1.5490154 4.126684 4.179664 0.55498284 0.30976307 -1.3865584 -3.5689535 -1.5274572 -2.4969034 2.9434228 -1.0287514 -1.8218021 0.77052605 -2.1702616 1.6276208 2.2893496 1.6530154 0.4884654 1.085027 2.0886626 1.5097126 -3.5974588 0.48053223 0.012667522 -1.7855492 -2.3468132 3.1258545 3.0500002 1.4820693 -0.8695676 -1.8228921 -0.2479464 2.0685778 0.92579776 -1.315439 1.3115119 -2.3306782 4.355799 -1.7787337 -0.78305876 -0.51250494 2.4476328 -0.5971538 -0.66925114 2.1251156 1.7471086 -0.02717353 -2.1017 -2.1287837 -2.0391073 -3.1333728 -4.9977274 -2.3515131 2.357843 0.3785372 0.35138434 -2.318562 0.2587602 1.192221 -3.5881436 -1.8036247 -3.6530645 -0.9826107 1.1487089 -0.48820555 0.20576656 -0.056602776 2.0690682 3.4099226 2.539157 -0.89246213 0.1979264 -0.23626834 2.7430186 -4.786835 3.8779414 3.363727 -0.9339942 2.8939993 4.275995 1.0259378 -3.8714738 -0.035874262 4.751341 1.8812649 0.70020735 1.6461883 3.8452454 5.270434 -2.5719998 -0.6749958 -1.8097782 3.564906 3.5218327 -5.0337443 -1.6982632 -1.4596374 -3.4889228 -0.2797653 0.96170306 -3.2859206 -8.249542 2.0733635 0.049826175 -1.3650687 3.4430444 2.3110797 2.1125906 -2.5831938 -1.7377007 2.6864018 -1.9486765 -3.3882158 2.9355943 -1.9637694 2.0602849 2.1663973 -4.534864 -1.3716421 0.6626742 3.4156127 1.8371432 0.26378497 0.25411105 -2.8031542 3.3461437 2.4808908 -2.0363953 0.2940847 1.6541924 1.6247759 -5.440887 -2.8786898 2.3512173 -0.43108532 -5.869054 3.7907877 0.24240202 0.67759204 2.302528 2.7336836 2.352693 -0.514415 -1.0162085 -0.011685435 4.783398 0.49176013 0.18063684 0.80759025 -0.81358314 -4.9020705 0.17072397 1.7317525 -0.6675688 2.3252196 1.3412257 -3.76793 2.2071593 0.34870216 -2.1698666 5.013279 1.7873508 -2.0660129 2.913449 -0.7023778 -0.87714785 0.5426537 0.063326344 -1.575081 1.1129225 -2.042397 -2.1277244 1.0876861 -3.7486806 -0.06739992 2.3595507 -0.43482953 0.8508202 -1.873194 1.0379689 4.1216674 2.0730634 -4.195914 0.9855072 0.71093124 0.3685169 -2.4905946 -0.89242536 -5.001143 -2.1234257 -0.41229287 -2.3342361 -0.365262 -2.6106706 -1.218404 2.3090193 0.24964815 -2.973919 -0.10312118 1.7900146 1.898379 -0.25874478 1.0048848 -0.38055226 -1.5866842 2.6816847 -1.0056136 0.7123126 -1.9049425 -1.453162 -3.3261666 -3.955903 2.390371 -3.4519396 1.2192792 1.4441129 0.5211866 -0.1306965 1.2924988 0.27445635 -0.6856789 -1.0772396 4.2991467 2.8265927 -0.5068833 1.7003818 3.4443133 2.7194808 -1.7494624 -6.131284 0.19487342 -2.3229408 3.028684 3.9747632 -1.7986007 -1.0112498 2.1398008 3.6155107 2.3549562 0.2506723 2.234422 4.3479843 0.35669142 -0.05165521 -2.05715 3.6686492 0.027086506 -0.84913397 2.7604134	2-prenyl-1,4-benzoquinone is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. It derives from a 1,4-benzoquinone.
164522	0.26988927 8.672076 -2.532451 -5.261929 1.301224 -6.9816732 -10.832422 3.7816288 -5.7912116 2.637151 5.8588123 -6.809308 -1.1881297 7.4414783 0.6724048 -0.51782143 3.6259217 1.3452256 -10.072679 6.8429213 -7.9579544 -0.10774186 -3.9639196 -8.843446 -1.6716213 0.16013315 -1.239074 11.113614 -3.1014454 -5.5892973 -0.6698247 -1.1654085 2.4848742 5.3055596 2.89042 3.8306856 3.0961354 5.429175 -1.5612968 0.34621722 -6.6248207 -0.1379444 5.2060723 -1.72955 -5.6671143 -3.213936 7.317224 -5.2981954 -1.8150108 2.9749973 7.3870378 1.2780224 4.813634 0.7537516 -2.0908277 -0.18309401 -2.003631 -2.5989711 -5.918766 -0.8247826 0.4140587 -2.8467455 0.51474625 6.8555403 -2.179669 2.7728899 -1.4586182 -1.1580064 0.5957679 2.1366954 -0.5901243 5.2084756 -1.7108443 0.6531272 -2.3913677 -1.2501813 -1.9019784 9.316771 6.1719794 8.374523 -1.4214609 -5.17288 2.2215855 2.4060354 -0.38731006 -5.345376 3.0450363 0.23870829 12.261148 -3.7604394 -1.5991136 -7.2806926 -0.70986396 2.5176723 -1.7240633 3.5719192 -5.1783767 -0.9224327 -6.9315825 1.4884965 -0.7545194 -3.8868744 -7.634807 -4.2887897 1.8301332 2.7690568 -2.366353 -3.972438 -1.3114617 5.440196 -3.1787808 -4.9330344 -4.1508584 -2.776783 7.692625 -5.5557213 2.6304774 3.997635 2.0632415 6.1340904 1.2341197 -1.340657 -7.4580636 -0.38743305 7.425837 -9.015937 8.435733 7.9481826 0.51079065 2.3864803 6.908716 -0.6614211 -11.177204 5.65467 8.336479 2.5862942 -0.8854742 -2.8999152 5.114319 3.411359 -3.3121564 0.98652303 2.599056 5.0699205 10.246644 -8.790066 -4.2902126 7.112538 -7.9679427 2.521027 8.206259 -4.80382 -9.226054 1.3880886 -0.27411535 0.42863595 5.367087 3.0104966 4.957082 -6.141172 -4.6192636 -2.0400593 -9.042741 -4.131348 0.5023639 -6.0452304 15.052563 4.6665893 -2.2966003 -1.049352 -1.8068984 -2.7571118 7.132927 -1.8823297 3.055071 -4.2019873 4.756438 0.1443178 -8.857501 -2.3783665 7.784474 1.1437527 -5.063767 0.121674046 7.1534224 2.4183018 -5.2070723 2.3234808 -1.536675 2.1423793 12.293102 0.7635596 0.812698 -3.9776025 -5.4893017 -1.3932786 2.6711454 0.42222244 0.93017083 0.042727463 2.7319605 -7.223448 3.5106373 4.139472 4.055394 3.3145702 1.3374391 -1.881337 5.0944324 5.010786 -0.33112437 4.401214 1.6284512 1.2185848 6.0830817 1.6319907 -3.6685858 -1.6735413 -1.1968017 -1.4410658 5.1716595 -9.244835 -7.4954076 -2.9731028 -8.561623 -0.31427905 2.6987696 -2.8508048 0.021111697 0.87564766 0.6752908 5.638412 2.8612926 -2.1536937 -0.52924824 1.8762331 1.2892721 2.343854 -0.7432376 -0.3049144 -0.567277 -7.5224566 -4.605907 0.8681686 -1.911037 -3.0399659 3.6048026 1.2019128 -7.8819933 1.0852053 5.906081 5.430967 5.423958 -1.6386273 -4.743846 1.2693261 6.310299 -6.1255364 -1.0075039 -5.9495926 -2.441331 -1.4703233 -4.610996 3.3968954 -5.4820104 -2.469161 -3.517823 -1.6615415 3.2510648 3.4190612 -1.0267358 -1.9483188 0.6088859 7.156457 13.850832 -3.7844584 -0.72413456 0.35735297 -4.325805 -2.6698477 -9.454258 -7.543202 -4.0904717 4.4142547 3.2565231 -2.8435323 2.167659 -3.1035182 4.727651 -1.6851947 3.15493 0.77127784 9.278157 -5.6996675 2.957245 -7.2820473 0.8804027 1.1112739 1.5795372 4.491424	Bepotastine is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines, a monocarboxylic acid, a member of piperidines, an ether and a member of monochlorobenzenes. It is a conjugate base of a bepotastine(1+).
5460980	0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -0.28886324 -1.8466256 -0.15934327 1.4629626 1.9174186 0.55368984 -0.589088 0.85434145 -0.1284394 2.967409 -1.1229153 -0.41637793 -0.085448414 -0.4036663 -1.7495011 0.3495123 0.0119811455 0.16004625 -1.0491767 0.86551136 2.491246 0.35009736 0.1339589 1.043027 1.0443826 0.27619094 1.3861583 -0.58453596 -0.9091561 -0.8196438 -0.21778893 -1.1364514 1.1950053 1.4543866 -1.6288306 1.4366728 1.7132525 1.146644 -0.34895003 -0.07894712 0.73386323 1.9449797 -2.5904245 -1.2339591 -1.9621956 -0.548065 -1.1417739 -0.2140482 -0.29498956 2.1567895 -1.5216485 -1.191679 -0.9959967 1.0073434 0.9721504 -1.4113257 -0.40569508 1.5850527 0.6087471 0.60490906 -1.321331 -0.13518454 -1.2683593 1.0040092 -1.1852437 1.5793812 0.58307445 0.06922878 -1.5448188 0.19594218 1.3424797 -0.4769605 -0.65041256 -0.7586486 -0.7615126 -1.2355275 -0.25508273 -0.59668386 -0.75609344 0.14511198 -0.55918866 -1.4757264 -1.496453 0.37489733 1.2636882 -0.30552423 1.6778823 0.1999055 1.0456483 1.1308979 1.1080905 -0.9722847 -1.2839173 0.066009745 -0.30082545 -1.0969138 2.2929199 2.4345746 0.20001769 -0.6516409 2.770275 -0.05868831 -1.6452738 0.98386586 1.1169041 0.21099027 -0.21491651 0.0007273704 3.0476942 -0.48656392 -0.13607281 -0.49558118 -0.24389166 1.3842404 2.487213 -2.2540448 -0.41620094 1.3815401 -0.40582383 -0.03020823 0.011707902 -0.16785234 -2.130916 0.055804044 0.52778274 -0.07134567 1.5580227 0.7982074 0.5342238 -0.4554664 -1.4001805 0.49793774 -0.21619314 -2.07083 0.05398167 -2.5647626 2.2228365 1.0336382 -1.0953383 0.10163841 -0.72218156 1.4910879 0.23488504 0.6534244 0.060664915 -1.2280431 2.1480143 1.7037749 -1.0817722 -3.22029 2.0664537 -0.11955496 -1.4170665 0.17603448 0.9627332 0.01067993 -1.4072177 0.7452252 0.98536193 1.6362828 2.3233116 2.2099895 0.6724996 -1.1721511 -1.2918619 0.01071164 0.960318 0.8001788 0.13818502 -0.9020903 -1.7792709 -0.350396 0.8384853 1.4871192 -0.27849254 -0.2639057 1.4508283 0.36638874 1.4145713 0.945936 -0.03326568 -0.78674066 -0.79415524 0.7286693 0.7489706 0.6984555 -1.4819868 0.02318522 0.606698 0.71704286 -0.03588607 -0.035036348 -1.4783897 0.6305694 -3.0921888 -0.13769504 -0.5500374 -0.03999847 -1.8713069 1.1293578 0.2316984 2.1989465 -1.7641177 -1.0614297 1.3854432 0.03255579 1.5358164 -0.81502604 0.43009245 -0.17668076 0.7403585 0.68882173 -0.053567663 -0.16708015 0.7223681 -0.9994815 -0.4596334 0.6661765 -0.97319055 -0.20322448 1.654044 1.0161618 -0.58192843 1.0813023 -0.79892236 0.6534849 1.0838944 -1.2102358 1.0518607 0.28184304 0.31863657 -0.86313385 0.21057703 0.24235266 0.66134757 0.91318107 0.8421661 0.8405661 1.506439 -0.73090315 -0.647416 -0.035718992 1.3576924 1.709171 1.8676801 -0.6324596 1.6618843 -0.023744568 -1.0147125 -0.9134769 -1.3176517 -0.6743405 -1.1743762 0.21142961 2.0420938 -0.6297903 0.15717536 0.30659002 0.56492794 -0.5228662 3.7418559 0.07236607 1.4590703 -1.9870613 -1.1749179 -2.4480176 -0.99827933 0.5830664 1.2197993 0.58350253	L-alaninate is the L-enantiomer of alaninate. It has a role as a fundamental metabolite. It is an alaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-alanine. It is an enantiomer of a D-alaninate.
6950171	-1.0351925 2.8933778 -1.9089171 -2.3278372 0.47000572 -3.6472335 -4.219759 1.2405941 -0.6995005 -1.0687264 3.7428865 -2.5405443 -0.9452076 1.3973613 0.8303203 -0.005338587 0.8797845 -0.1813705 -5.597599 2.737396 -3.9960907 -2.976536 0.6346271 -3.6065898 0.87783194 0.12528658 -0.89958763 3.3526623 0.28666452 -3.044034 -2.11071 -3.4997697 4.096536 3.5700953 -0.46723422 4.1276817 1.7678 1.0412544 0.87129426 0.9829168 -2.9558492 -0.24428746 1.2520895 -3.5491593 -0.53917503 -1.1228734 4.1420407 -3.962601 -1.7906672 1.6139073 4.1190767 0.5124474 4.3927555 2.726605 1.8237677 1.7897297 -2.8449547 -2.8094962 -3.472023 0.21810594 0.8012533 0.63442504 -0.08836275 1.3082227 -1.4754926 1.8324627 1.3440684 2.119216 -1.067835 1.8643312 1.5130317 3.2060277 -0.5172979 -1.701413 -2.445374 -1.0581446 -1.221182 1.5398736 4.460082 3.7712207 1.2543573 -3.2512898 -0.17704616 -1.4527406 -0.44263327 -1.1261374 -0.9830749 1.393475 3.1372812 0.7305808 -0.85291255 -2.3940024 -0.2634928 2.499629 -0.39046618 1.8820759 -0.7130365 1.0068785 -4.637092 -0.21190357 1.4071773 -2.0158882 -3.8639474 -1.8176466 1.1023712 -0.1093636 -0.544329 -1.7782868 0.37910628 0.9456981 -0.6085311 -3.317888 -1.9033573 -1.8301134 2.870638 -1.5181512 2.8548727 1.0553293 -0.5114573 1.7444005 1.9793494 -4.186861 -2.655994 -1.4842225 2.418496 -1.3266622 2.6099327 1.8290676 0.44638184 0.26535657 1.9594847 -0.18010584 -5.2239017 3.4210734 3.4281235 2.7667654 -0.2963935 -1.988021 2.3606353 1.9294865 0.5116496 -0.75452685 -0.43294486 0.16143489 3.6680837 -5.005685 -1.1334412 2.3926768 -2.9539785 0.040763617 3.1277986 -1.6664448 -4.27111 -0.29288918 1.4371688 -0.2870649 4.078698 -1.3615081 -1.9786412 -2.8147185 -0.3251678 -0.6832254 -2.2822475 -1.4360754 1.7019348 -4.1773324 6.5745935 2.0617263 -3.6471345 -0.91865826 -1.1966949 -0.59387785 4.3161216 -1.0681819 1.9908395 -2.5713117 1.5969454 -1.3352485 -1.1029136 -0.28127918 3.5278027 1.1299989 -2.9236887 -1.4035442 2.0989025 0.025902689 -4.803134 2.4331472 -0.7301294 0.20206067 5.657874 0.3598248 -0.48257616 -0.3639308 -4.233976 -1.7416244 2.4376998 -1.7083114 -1.4997207 -1.9765928 0.12650573 -5.1937537 1.7671826 2.0348659 0.22965272 0.70507985 -0.0015314221 -0.7718752 3.0998266 0.6841824 -3.3257577 3.874068 2.2589335 0.53063357 3.3210237 -0.08195715 -2.6629562 -0.8042761 -1.4144193 -0.20990387 3.2620666 -4.4444385 -4.008792 -0.9831899 -2.276662 -0.22597905 3.0104084 -4.2991953 0.9518159 -2.2396781 2.6214166 4.9900794 1.0289565 -0.4909613 -0.7596724 0.51414 0.5497942 -0.19658156 -0.8306181 2.416017 0.46049973 -3.6227965 -1.16018 2.1187992 -1.7068819 -1.891013 3.9768598 2.1394248 -3.3533578 -0.30829126 1.7643241 3.126266 1.662775 -1.4812593 -3.3828588 -0.9380281 2.8307452 -0.32038313 1.5872196 -3.7766888 0.23104495 -0.20754379 -1.6154015 2.1212416 -4.0915384 -1.080533 -1.8168155 0.76414 1.2872453 1.6155795 1.5662087 -1.8607922 2.003629 5.634306 5.651923 -3.8910596 2.0052648 3.1554449 -2.3485694 0.3023024 -5.088538 -3.2034853 -2.1014986 2.7108815 1.0160719 0.13096754 2.5122356 -1.0052015 1.0587187 -1.8057542 2.481038 2.6578765 1.5942323 -3.323875 2.7386322 -0.73634136 1.087429 2.143161 0.51015157 2.1067042	3,4-dichlorobenzoate is a chlorobenzoate obtained by deprotonation of the carboxy group of 3,4-dichlorobenzoic acid. The major species at pH 7.3. It is a conjugate base of a 3,4-dichlorobenzoic acid.
11285792	-0.4532994 12.775531 -4.6896033 -9.521211 5.399074 -8.448458 -17.189049 9.043104 -11.802513 6.342356 12.3228245 -18.406536 1.9785117 16.567066 4.805516 -5.381803 4.4579344 3.2228384 -18.6785 8.257926 -14.780947 -1.8883992 -6.2242947 -17.66612 -1.5684175 2.3251278 -2.8168905 19.688398 -10.322023 -11.403594 0.25258628 -3.1599617 2.8567765 9.506621 3.95446 7.238091 3.14284 10.914197 -2.5815067 1.6906495 -7.27164 -0.98724544 4.8652506 -6.3273864 -9.443632 -4.4785237 13.8158045 -7.8607183 -1.1800764 6.6187224 14.436477 0.20355499 8.4921665 5.444525 -2.9220862 -4.8512554 -1.9752504 -9.6700535 -9.7517805 -5.040643 -2.030352 -7.7601748 -0.13049981 9.417758 1.1188419 5.4297457 -0.8556365 -2.8117447 -0.8026199 5.4064546 1.4564633 3.0994012 -6.174225 2.2348921 -6.0568337 -0.02084373 -6.725644 14.098907 12.797908 12.684275 -0.093043365 -5.0348115 2.849918 6.193266 -0.66279346 -4.966303 5.2949123 0.00539481 24.800804 -8.591803 -5.417537 -7.903347 -0.70894307 -0.52461636 -0.90843445 4.786396 0.016837947 -2.5088089 -7.6463256 5.862677 -2.843118 -4.5176244 -11.036308 -3.376324 2.332307 2.8901823 2.851641 -8.546676 -0.66849804 14.261102 -10.109963 -5.7573533 -12.145241 -3.815281 10.661153 -5.5647154 5.3306813 3.8754673 5.7597456 15.268585 7.806614 -2.2618575 -12.079655 -0.18736334 13.516661 -18.721806 18.231375 15.801299 2.7329104 7.3778057 17.947763 -3.3032086 -16.314095 9.072542 14.475025 6.719154 -2.1505024 -4.0077376 11.611967 9.976086 -6.243096 0.9542515 1.8766801 8.595599 18.395931 -17.71139 -6.0605087 10.723863 -15.060127 4.310359 14.390256 -7.798729 -19.408941 2.6711009 -6.9796157 -1.6620905 7.2054977 7.2666445 9.825612 -11.827143 -6.2297115 -1.4739782 -15.048091 -9.893862 12.173729 -10.08636 18.926182 9.537422 -7.343758 -2.085959 0.17803933 0.8744651 11.183501 -2.914377 5.2949514 -8.392604 9.883886 2.8674238 -13.993166 -5.9743767 12.9809265 1.7241498 -8.476204 -3.8381622 12.6017065 1.8052762 -11.706342 8.396438 -2.7715461 5.74094 17.952242 2.5532005 -0.9064033 -4.262649 -9.522725 -5.0840416 1.0908359 1.7913551 1.5154812 -0.57057935 1.4067279 -16.32582 2.0257964 5.811151 0.37880886 4.617954 0.68468994 -4.465214 10.0376625 8.684134 -4.5781083 9.448259 5.6634483 1.8927704 8.563086 4.8179393 -6.824564 4.5114565 -1.0672809 -4.668545 6.032269 -14.622424 -16.73836 -6.1364098 -20.987385 1.3140941 9.199587 -7.399977 -0.5548219 -4.203493 -0.34181994 15.105429 1.494957 -10.097134 -0.22623858 4.290903 3.8808515 1.840833 1.5674615 -1.1703068 1.7759701 -9.777153 -5.7978864 -1.913211 -0.4503672 -4.2359138 12.502804 0.2885516 -10.888825 5.969993 7.989911 11.2751 12.930207 -0.033834144 -9.60187 0.14110959 10.05708 -10.980149 -2.2037568 -14.342152 0.026519835 -5.3721585 -11.1606455 4.7238817 -6.37337 -0.95385337 -3.2081084 -0.38928932 3.9977698 6.8081474 1.8070177 -4.5027323 3.0678415 13.613908 21.903215 -6.3436246 3.5114207 4.1576815 1.0962188 -2.8490205 -14.654973 -13.862804 -10.458006 9.593081 12.92493 -4.131212 5.585152 -4.7251396 8.737422 0.6489499 6.45878 5.3460417 15.68855 -8.402751 6.404401 -11.932387 2.392394 2.658355 -0.32995796 9.019932	Cenicriviroc is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.
8025	0.6407555 1.9258761 -0.11095253 -0.49840274 -0.5538925 -0.6685582 -1.4357355 0.24687357 -1.654051 1.3204333 2.9962993 -1.4097179 1.1115576 1.4255693 -0.27555722 -0.8028942 1.0673592 0.45538017 -2.4406884 0.9202054 -0.49918804 -0.2642451 -0.22137055 -0.5991014 -1.799196 -0.5796118 -0.19739252 1.9274087 -0.7162827 -1.4932384 -0.1745988 -0.6374579 -0.9417266 1.357525 2.3149507 1.5545073 0.21565224 1.109506 0.5199276 0.29610866 -0.1609722 -0.3552085 -0.26353037 -0.84922504 -1.110753 0.2692171 0.5562644 -0.43033803 -0.31983376 0.46732402 1.6900487 0.06970021 0.6821074 0.6006152 0.43924794 -0.35092977 -0.49114215 -0.84672296 -0.6877304 -0.12506528 -0.0014410019 -1.04216 -0.08235644 2.3896303 0.11142635 1.1576598 0.5542372 -0.16010806 1.2394371 -0.75693244 0.1092907 0.027616695 -0.6511988 0.74369437 -0.1996142 0.49197373 -1.1985942 1.6567878 0.24905182 0.8565895 -0.88287914 -0.44857535 0.26705378 1.2347616 -0.21614532 -0.33672673 0.014674708 0.052488312 2.2516954 -0.8742656 -0.28350675 0.8709542 0.57561386 0.47304797 -0.40285522 0.537506 0.82020915 -0.25817978 1.0119584 -0.18236014 0.50841355 -0.36410946 -0.6143093 -0.54907167 -1.5672979 0.49241847 0.401262 -0.8030937 0.03561493 1.3966006 -1.525147 -0.505123 -2.0111294 -0.43265375 -0.45753 0.591531 -0.9003692 0.8974037 0.8975515 0.49748394 1.5776205 -0.017701305 -0.19972299 -0.6951991 1.1812909 -2.7895684 2.0763733 1.3285897 0.4215972 0.90316194 1.4254392 -0.47481406 -1.357867 1.4604499 0.8289402 0.36874238 0.5505913 0.17900604 1.8561437 1.1001887 -0.12910582 0.5279653 -0.5289301 0.4766738 1.6014425 -1.9687047 -0.72019786 1.5238755 -0.7943044 0.02365677 0.0015548244 0.20435268 -1.7216555 0.11556752 0.3212182 0.16195256 0.37818554 1.2555686 2.3044472 -0.5340575 -1.9115398 1.0813122 -0.8491867 -0.6641907 0.97070503 -0.08036137 1.412061 1.4845532 -1.6089668 0.342623 1.1294774 2.1267424 -0.08958409 0.32330623 -0.491563 -0.19669592 2.3536 0.56417304 -0.58016676 -1.0534962 0.08450681 0.4089175 -1.2049271 -0.05538647 0.7726592 0.119258374 -1.0540217 0.058211103 0.09203605 -0.16152668 0.6988861 1.8324343 0.77802813 -0.60455745 0.53870624 0.30206364 0.88144296 0.07161041 0.33718172 0.6499361 -0.9099508 -0.11394352 0.19291446 0.80605584 0.49872214 0.5777062 0.12453526 0.064431615 0.6102284 0.9841654 -0.8536166 -0.0014796965 0.9308261 -1.0802963 0.20883429 -0.36034146 0.02716077 -0.7268236 1.1397797 -0.09982325 -0.48040196 0.90976465 -0.816962 0.56913674 -1.7847129 0.7157563 -0.677849 -0.13026483 -0.563275 0.09081573 0.6797286 0.48150435 0.36765558 -1.2225443 0.7680838 0.50164217 1.02972 -0.86158097 -0.824919 -0.8528611 -0.47803524 0.066957764 1.0131426 -0.2594818 0.026672836 -0.110306285 0.25294134 0.026227526 -0.73368 1.0526809 0.28144488 0.1937432 0.55442023 -0.7176264 0.58774775 -0.64851403 0.5805357 -0.5914667 -0.28150478 -0.11473758 0.3743557 -0.16153634 -1.1739441 -1.3261495 0.4905075 0.05542867 0.7602937 -0.0235724 1.2968326 0.3092324 -0.087864526 -0.8394424 0.70413 0.3398759 0.62242717 0.8665546 0.4406639 0.038802687 1.4419222 -0.5805399 -1.5430808 -0.17130625 -1.4694893 0.9299941 1.498872 0.74831265 0.6439935 -1.1952448 0.6211807 1.0483116 0.9145352 0.6789591 1.3073777 -0.24881908 0.70950556 -0.44958794 -0.8295552 0.37888342 -0.16099295 0.819028	Ethyl formate is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester.
53356727	-8.341857 19.460257 10.236633 -1.753739 1.5827119 -54.793972 6.7476506 -2.2857628 33.577038 11.893645 -1.8261044 -13.1810875 -28.25249 20.452303 15.292499 -7.1519327 15.851287 -24.55242 -67.2899 31.44329 -16.711731 -42.25582 -30.562717 -12.646431 -25.377735 6.5846357 5.968354 17.347004 5.065399 -16.521578 7.197028 -5.01253 7.5861483 24.324306 48.36691 -0.9638584 -14.561409 28.506386 5.429787 -0.14736706 -30.756933 11.168896 -6.2136354 2.271281 -7.7837567 -1.0114905 -3.315957 19.305317 -1.9601066 58.94676 19.616335 -9.110069 28.472353 2.8802695 43.434025 1.3665752 -11.820871 27.795254 -11.102893 -5.1126084 11.799075 -20.06133 2.256643 15.710632 -17.134754 -0.42375338 12.299172 12.338211 -1.8813878 -21.755865 1.2033852 12.321305 -29.7263 12.856515 0.26440167 -19.191416 -48.407623 31.494411 -1.7951517 7.662149 -27.56263 -19.075748 -14.728589 8.583096 15.763004 -6.631437 24.607756 6.2251635 21.690699 -9.787798 -4.2907953 -0.59083766 -1.7259816 9.062213 -5.689505 -13.801409 22.995495 8.631768 2.096404 -10.961728 27.475986 -3.780628 -37.61491 -0.9776024 26.721277 12.506632 -3.6714675 2.8479834 3.7641077 13.775376 -21.085155 18.162981 11.270531 -5.469835 40.613976 -26.96507 -11.276801 14.81155 28.745657 21.844294 25.876137 10.101221 -30.867222 -10.291757 18.423845 -55.353764 46.055397 21.470945 -35.71771 22.023472 -0.6010056 10.784785 -35.124878 46.890884 58.975964 13.069452 14.059586 -10.248275 42.011845 38.80912 -23.626196 -0.9281794 9.740152 11.390894 60.00791 -19.644373 -21.631556 44.852707 -35.913464 5.8577538 24.114761 12.142577 -26.174229 11.377774 -0.5890051 15.239714 51.188755 27.164568 54.31013 -12.891178 -50.85855 3.6721897 -23.721375 -0.6024926 16.086746 -6.761114 77.541336 21.928795 -31.099821 -1.0639184 22.86811 32.205883 21.59311 -5.490515 -9.3869915 1.3607746 34.16999 34.661922 -8.585288 -5.728244 -30.824911 6.503635 -27.333069 0.3179146 2.1252036 -11.404814 7.58238 -21.942438 10.001323 -2.6762748 17.582281 14.994178 7.2093244 19.245054 3.4285812 19.117317 4.7252517 2.165932 6.175544 6.824501 3.3684328 -3.8538914 15.518983 38.40023 14.886053 -2.1641629 -7.2974014 2.4822478 -1.4480798 22.247395 5.4996767 -8.052291 -21.6085 -11.662914 -15.046801 23.326366 -4.6758223 1.089272 12.069072 -16.782146 -6.6180577 -3.2653077 -0.80912983 26.060215 -11.41818 -27.140886 -27.12215 8.692796 13.419051 13.499559 0.24237804 7.354044 8.19048 4.133921 -7.138528 3.798408 29.923664 -2.7491684 -39.03678 -17.63212 -9.410999 -3.3830173 -1.907809 -6.729839 23.493786 7.407386 5.270207 -19.935703 -7.040507 -7.576405 9.80999 9.047226 -18.500454 17.102587 18.275257 23.615173 0.2872076 -40.603725 -17.452621 12.040157 -21.156488 -16.70509 6.4464216 -3.8900793 5.661971 -10.84966 19.233898 15.502564 28.402496 -5.4729595 3.2799208 -0.09108908 3.2770708 2.3859782 42.182354 37.72515 -4.9283953 -18.628756 20.097307 18.285826 0.5358696 -8.649612 6.684556 2.2025027 26.87905 -24.724195 -17.104862 -11.989827 34.328403 9.559286 12.628384 -16.826012 47.857597 -5.13492 11.518134 -41.284626 -7.2751102 -11.353463 22.354908 9.960275	Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched heptasaccharide derivative consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.
6365145	1.9014206 2.1128254 0.32214466 -1.7945638 -1.7860646 -2.4018235 -1.7767248 1.2815361 -3.5402288 2.8568885 5.1239805 -2.5323389 2.4253442 0.613727 0.3551579 -2.1669493 2.9950283 0.76875883 -4.0669994 1.6810074 -0.7098714 -2.5630846 -0.6275392 -2.4011889 -2.5019057 0.13922639 2.7167733 4.4646783 -1.500713 -3.0676274 -0.8884523 -1.54474 -1.3729427 2.127133 4.3543296 3.1736042 1.1109911 1.4304107 1.2112935 1.9847603 0.4102965 -0.3181211 0.06214382 -0.9491624 -1.2106464 1.8678449 0.18916568 -0.75369513 -1.2616615 0.31715178 2.8066444 1.2734822 0.3774021 1.2977805 -0.27296528 0.049501717 -1.6367893 -0.19397509 0.505602 -0.80536985 0.78268003 -0.71361125 -0.2986039 2.4310687 -0.70804596 1.5903976 1.4033518 0.98129284 2.3782048 -2.744339 1.9802282 0.4119591 -2.2613223 -0.018623985 -0.81359804 -0.30871916 -3.0275712 2.162557 1.2809469 2.628893 -1.6282879 -1.0240034 -0.17406574 3.0582993 1.0496637 -0.99114543 -2.4240403 -0.92027825 2.4640877 -0.9309605 0.55855733 1.6546295 1.3172835 1.2843078 -0.8584472 0.56780267 0.16932064 -0.73442096 -1.0759308 -0.37344944 1.0448719 -0.9975927 -1.5713668 -1.0313197 -1.7247124 1.1821808 -0.68867236 -1.1153388 0.94756246 1.5620725 -1.6516888 -0.7956625 -4.2493424 -1.8711897 0.11867419 0.10551496 -1.2172593 3.4424143 0.8757589 2.6659796 2.6767545 -0.88481075 1.9411451 -0.73424125 2.0808275 -4.254608 3.40999 2.7336323 -0.68454874 1.8576984 2.2598267 -1.1339655 -2.9933984 2.311646 1.2047592 -0.6651083 0.57177985 -0.6560273 3.9924335 2.3215034 0.32375544 0.43055373 -0.1250111 1.3920387 1.9735985 -4.652793 -1.8089364 2.1106825 -0.3706274 -0.9290657 -1.2206837 -0.16846295 -2.345352 -0.002203837 1.3469105 -1.1569302 -0.24488688 1.2523835 3.5879054 -1.2214457 -3.5088117 2.6377144 0.8310853 -1.5910921 2.1218474 -0.25189203 1.4811385 3.4158962 -2.497778 0.1641712 -0.020762682 4.3413095 0.17706166 1.5941088 -1.2293752 0.84528685 2.974236 1.4029028 -0.9955867 -1.497647 1.7365005 -0.5626198 -3.1447165 0.050795972 0.87223387 -0.066143885 -2.8149436 0.37135264 -0.9223834 0.47199446 1.7230887 2.5733726 1.9877869 -0.74094254 1.4536959 1.5474616 3.5384912 -0.021014377 1.2663108 1.075025 -0.52860653 0.019879315 0.23067693 0.60097605 -0.20341729 -0.51672184 1.1024365 -0.6161392 1.9630238 -0.047683433 -0.7761874 1.0343834 2.9083176 -1.8228661 2.126214 -1.7470585 -0.084512234 -2.7119071 0.7750175 -0.33374926 -0.25110394 3.618956 -2.6712966 0.94865817 -2.2144945 2.4935117 -1.1874969 0.5944526 -0.77618015 1.0937502 1.2642003 1.2208502 -0.05594307 -1.4323566 0.40182486 -0.7140719 0.32755274 -2.591968 -2.1920807 -2.7745256 -1.3153803 -0.061700583 0.23753132 -0.7030289 -0.27478477 0.8828394 -0.9918157 0.969101 -1.5403218 1.895383 1.7411895 1.1625358 0.24466872 -0.064107835 0.052334458 -1.685383 2.3844461 -0.055718344 -0.7589743 -1.831315 0.8369732 -2.0870926 -1.438119 -1.6457099 -0.99571025 1.7148225 3.196565 0.075140074 1.9076285 -0.62113935 -0.80950683 -1.3787856 0.7945651 1.3772599 -0.87637115 1.5505362 -0.0438119 1.2322909 1.1716702 -0.7013202 -3.8856254 2.7315607 -1.5452375 1.0444413 1.0187141 1.3973871 1.139462 -0.6200195 1.376126 1.9998474 1.470552 0.5589782 0.41116926 -0.14009432 -0.21849656 -0.49942452 -0.25014526 0.45356965 1.0579579 1.7588656	(E)-4-oxohex-2-enal is the enal that is (E)-hex-2-enal substituted with an oxo group at C-4. It is an enal and an enone.
25078429	-4.4388785 21.835766 -2.7913544 -36.07436 3.5454252 -41.74405 -20.605701 15.043497 -23.519743 10.344864 25.168232 -33.571686 4.7916427 -2.9929829 0.98450255 -17.355469 2.4940462 -2.284764 -35.672493 17.766283 -31.582598 -14.607198 -12.393819 -32.399845 -7.333581 4.3708444 15.065501 27.169668 -19.105785 -28.448092 0.11245248 -14.639146 4.28596 22.447086 7.32422 16.685638 2.1768878 12.833916 4.2437725 28.265083 -14.598241 1.2180998 0.29911047 -7.495132 -35.604893 -11.117708 12.872412 0.11837268 -12.613783 26.004143 27.098255 10.2913885 5.937531 17.457043 14.05742 -3.8469405 6.9256206 -2.172088 -13.272363 -6.571218 -1.5950358 -10.409215 20.762367 12.5927515 -21.893164 19.408945 15.229871 9.028755 -2.1334562 8.982683 2.568744 24.057398 -28.416553 3.13043 -17.196188 -2.1705236 -20.782604 3.872842 14.699362 34.709137 -25.56823 -21.010324 -12.495436 19.926626 16.097052 -15.699799 6.290176 10.907205 31.930058 -2.603634 -5.198857 -8.904565 -9.970669 18.194998 -3.232689 4.5414743 -0.37242636 -3.0043056 -28.035173 8.139158 5.752896 1.8123764 -24.940426 -19.149296 10.819287 -10.620329 -8.243535 -9.333575 -1.2070844 26.253649 -26.04354 -22.019062 -25.296131 4.8233037 20.436037 -17.279022 16.228884 19.926273 9.136315 27.511295 9.945429 -6.535151 -21.239153 -2.1765764 27.681738 -34.488373 39.9174 45.927746 3.511673 11.654224 43.34849 5.578179 -34.796883 30.585863 27.771494 -4.6812325 -13.784929 -12.760622 40.08148 6.6707115 -5.1519623 -14.087461 10.150438 25.83208 42.932373 -44.800545 -6.9270773 21.30526 -35.95732 1.2714672 23.893513 -9.9381485 -26.802608 10.0429125 -6.776534 -4.1293902 25.393013 11.380915 23.92311 -23.364246 -33.45203 -3.5138137 -20.083424 -27.76871 17.203379 -28.304602 55.227547 16.740808 -21.03888 -7.0652337 -14.335923 14.575206 19.033377 2.6224408 4.413414 -22.677969 41.593693 30.806776 -47.58204 -43.602886 33.50729 -5.9908113 -23.952545 10.938638 26.547037 11.417176 -19.831411 8.8255205 7.8598514 21.284563 43.71161 17.727575 7.0745773 -19.013845 -21.345018 1.0238392 15.850621 9.193124 6.1840415 -6.860003 -10.680336 -35.984966 7.783717 22.25011 -2.2955098 -4.370293 19.818153 12.70639 25.917131 23.01356 2.333972 12.384696 7.8803926 -3.3046343 15.52157 18.241343 -28.979454 2.5388355 8.18076 -1.1494968 11.277311 -10.468203 -27.514624 1.932787 -37.867256 7.806743 3.8072453 -1.5673186 -22.712025 12.859836 -0.29433632 18.095686 -23.526348 -12.886686 6.89071 15.396581 11.255015 0.9930044 -0.3311206 5.0946712 15.865282 -4.2478747 -8.485558 -4.5242343 4.1461325 -17.87306 6.742461 -1.2785101 -22.986322 15.28366 29.367134 20.822355 5.822207 12.527334 -19.849556 5.742474 30.689344 -17.347616 9.14975 -15.693304 3.710687 -22.299496 -15.266485 6.167291 -6.221113 0.17835611 3.3744588 20.470013 24.50674 -2.2201781 -6.443543 -3.453813 10.125527 29.04324 40.461845 -18.509542 2.175596 15.00915 -10.724148 -1.1289186 -29.422504 -13.490955 -10.625495 21.196707 28.276392 -6.1603875 10.697328 1.023228 17.03797 -10.208127 36.383434 -2.4140832 25.289316 -15.839421 -2.5558913 -26.968388 8.606217 1.3479716 15.23336 16.17531	Cetrorelix acetate is the acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as a GnRH antagonist and an antineoplastic agent. It is an oligopeptide and an acetate salt. It contains a cetrorelix.
146014745	-5.0222874 16.471355 2.931718 -10.8512535 6.967688 -23.198442 2.1384912 4.5236454 9.521329 11.383297 2.5540733 -11.183909 -13.590171 1.1043025 2.5072832 -12.010014 6.8831267 -6.6383977 -41.85688 18.552855 -17.918304 -30.24852 -21.699024 -25.43517 -18.481306 14.126608 9.236542 23.002668 -8.423431 -17.434666 1.5900577 -7.0757 4.3611617 25.964502 31.462187 6.846155 -12.5016165 36.870705 -5.4356627 4.7280474 -18.23122 -0.27064633 -3.1935313 -1.44258 -20.990633 -2.0782554 0.44206816 12.002405 -3.957118 38.65652 19.458319 -5.432364 21.96206 6.1969543 25.292793 -7.430148 -0.95927113 12.180341 -4.702187 -11.479892 5.902422 -16.136639 9.0061455 19.607437 -6.406386 1.2260945 12.149737 -0.5348333 3.6632082 -7.8186235 2.3908792 14.285466 -25.336775 7.998815 -5.469367 -9.115477 -34.053375 23.831388 3.4764862 7.6542826 -25.524683 -19.557732 -9.744184 8.261527 11.534049 -6.1877103 13.794419 13.531664 39.442253 -10.422695 -6.5656285 6.9998374 3.9985273 12.108547 -10.797095 -6.116247 16.015594 -5.54173 5.7202334 4.494739 21.932064 1.4116226 -26.004587 -8.554075 7.127902 6.6963043 0.15964581 -7.257414 2.652045 35.192116 -27.09592 9.123003 -15.433046 1.5611253 27.77985 -14.610538 -4.672373 9.282266 11.979462 29.461124 26.121262 3.7044003 -29.93608 -7.481186 20.36642 -55.94811 48.952705 21.877737 -15.181173 30.600597 22.310503 -7.23009 -28.162428 41.94149 42.98667 7.8555737 6.8555856 -1.967353 46.955845 26.270893 -19.778519 1.21698 4.967767 17.308477 46.969997 -32.721596 -16.083233 45.644554 -33.260082 6.2720714 17.39305 11.140436 -16.458984 7.614325 -9.090107 10.437667 41.37521 30.469526 49.550663 -15.575571 -44.460583 -2.7300737 -31.84455 -8.843161 23.183544 -9.7325 48.242485 23.161644 -29.672722 10.035075 18.651592 25.389858 16.564287 -8.675616 -6.1633787 -9.383472 42.498188 33.3231 -20.864925 -21.024002 -11.0612 3.4695454 -21.522778 -0.59708667 10.877798 1.8352723 2.0217044 -4.197817 11.310257 5.478462 20.823338 24.63424 3.1894982 9.152388 -3.9271252 8.09122 4.0898438 11.807852 7.030645 5.5623136 -15.45333 -9.54783 13.820256 31.545753 8.992587 -8.035276 -3.497228 1.9147415 -6.85238 16.004463 -2.9075632 -9.859099 -4.023276 -19.398876 -1.6882027 18.330614 -14.673028 0.6408007 11.948288 -3.6690667 2.9948092 9.197265 -12.177928 16.369339 -31.484337 -14.901501 -16.247755 7.872745 -1.0009128 10.946502 -2.7296112 6.481978 -6.8893447 -9.425272 -1.2061033 7.361261 29.24297 0.7632791 -23.430569 -7.139287 10.913349 -0.9284412 2.5935016 -12.522751 16.62408 -0.67287457 10.933033 -13.117732 -7.283257 6.7046776 17.486736 7.040254 -2.308421 8.006218 2.059819 10.2881775 13.0245075 -35.69027 -10.547002 -4.8442316 -5.007092 -21.232172 -1.878112 -9.779346 17.095339 -8.92591 9.815226 10.783798 22.437994 -12.446689 -6.564621 0.5808561 13.689023 4.31899 32.6458 29.003822 -9.314812 -23.332195 12.86705 7.0050635 -6.773287 -7.5898848 -1.9531227 -4.984669 30.58697 -13.833563 -5.493698 -3.6456409 28.032854 6.864476 16.483356 -10.32822 36.536755 -2.2316926 19.082752 -36.42957 -0.20962611 -1.4895015 18.760206 14.177403	N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a trisaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a trisaccharide derivative.
25200406	2.3671124 11.479563 1.7870697 -2.17423 4.962196 -15.46941 -5.593078 7.9994154 7.164508 5.4016814 5.5477242 -10.475676 -3.84502 7.983131 3.5075376 -2.7529452 2.8547037 -1.7739474 -19.269718 6.718105 -8.547577 -7.8427463 -12.111482 -4.4200544 -8.143777 1.7021481 -2.7490516 6.9478636 -0.44925383 -8.801944 2.2149258 0.96899116 2.7056265 4.8419642 12.122089 0.34662896 -0.19465712 8.548497 3.7770698 -1.9973245 -7.6988907 2.0775905 -2.5294092 -2.5856597 -7.7197437 -0.082501575 2.5886457 1.7792037 -0.047000617 5.945797 8.737426 -2.7386558 5.482247 4.6931667 7.9943857 -2.8703794 -0.2673319 -2.699626 -5.7914715 -5.840975 0.40769786 -4.3428783 4.3976235 3.5671015 -5.4470077 0.59927255 2.1955466 2.2888954 1.3189895 1.7829523 0.52075386 2.182093 -9.292938 1.958975 -1.6042553 0.87958133 -9.909715 7.733847 2.810955 5.128609 -3.3968582 -5.334388 -0.21629757 5.263414 0.26472238 0.35547638 8.252886 3.8607852 6.8696804 -6.801092 -2.6318958 -2.661522 1.6660726 -0.32786164 -4.2336617 -0.92972016 6.397538 -1.3737726 0.6859535 -1.0749393 3.608846 1.374584 -8.45679 0.5178661 2.6564896 -1.725047 4.3330474 -2.0911298 2.5883708 8.993832 -6.860213 -0.1268172 -3.0688646 -2.7117803 11.579907 -2.117057 0.26640677 1.1739963 10.672208 6.142268 10.328083 -2.0459974 -15.518836 -0.44828594 7.593727 -11.424327 17.606014 7.2337966 -2.0311384 9.064452 4.0750937 2.0868387 -9.208835 11.230447 17.028492 2.8926544 4.118261 -1.3910804 12.802542 10.40966 1.0795575 -2.937275 2.9995556 6.712989 14.343356 -7.5153 -4.086388 15.274457 -13.200754 1.435106 10.284938 1.5135251 -13.538397 -0.7652842 -2.891357 3.6598842 12.816287 9.513066 11.394254 -5.4774103 -6.4169087 -0.64824134 -12.185082 -4.75584 3.3344183 -8.816395 20.3668 5.8044357 -5.3318257 -0.9156702 3.6528916 1.2530656 9.343872 -5.394508 2.3045688 -2.2289736 7.4556246 1.703374 3.0277126 0.42498532 -1.5859321 -0.13089606 -2.1722953 -5.1049833 8.440247 -1.6779755 -0.8188727 -2.8401709 0.19539464 -3.5446162 12.032082 2.8451521 0.42589268 -0.63104314 -4.7970467 2.051013 -1.6793152 -3.3160827 -1.3016174 -1.6842309 -1.4146131 -5.3525147 5.8840814 9.254353 3.7552736 2.684939 1.5336578 -4.1675324 6.4287634 8.006862 1.3155204 2.576189 -0.9123797 5.69658 -1.5412011 8.17185 1.24218 4.2937965 3.7253566 -2.5412452 -0.81031436 -11.648065 -5.115532 3.1890683 -7.485989 -7.136785 -2.6910114 -4.3484697 2.6060348 -3.7057872 -0.62354124 6.424315 -1.2180104 -1.404447 -0.81019855 2.9951851 10.039276 -1.2526858 -2.359153 -2.9232292 1.5658853 -4.8185935 -4.0187526 -0.95965797 5.802901 -1.2403654 1.5779041 -3.64409 -1.0531772 -2.7750807 5.491107 4.6381993 2.4005382 -0.5102065 1.4973657 7.474317 -0.86392045 -13.349114 -3.405284 -2.9890623 -3.2875307 -3.943447 0.8401377 2.1916754 2.6052732 -3.0431056 1.3769354 3.140602 1.3396678 0.13802059 -0.009910241 5.2312026 6.3430123 -1.1844827 13.698895 3.0261376 2.6730075 -6.8156767 -0.18752974 3.5441594 2.7457166 -6.212502 -1.7838831 -0.7040877 4.581141 -8.092278 -0.091874436 -6.102545 2.7564273 -4.753984 6.578275 -0.917666 8.4961405 -4.127301 2.5223877 -7.906355 -2.296896 1.7947369 0.18899208 3.5810385	Glycyl-AMP(1-) is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a glycyl-AMP and a glycyl-AMP zwitterion.
6443547	4.402703 8.639857 4.6937857 -13.596518 2.1492493 -9.064243 -6.1897526 9.728065 -9.67951 6.634619 11.212391 -13.522744 3.1423965 -6.3192773 -3.420434 -7.3334327 -0.67507964 11.297249 -16.850243 -1.3372221 -8.299977 -4.7574506 1.6849387 -22.456472 -4.3381085 12.325193 0.74279547 15.8162365 -10.699467 -10.008189 2.2879667 -9.799698 -3.1503456 9.719343 13.609614 10.230793 -9.044606 24.702501 -2.974477 12.649765 -4.0737004 -15.847221 -1.63472 -5.7820554 -17.960117 -0.24920487 -4.8379235 7.3756685 -2.208707 12.433325 13.292885 7.316737 10.679906 9.726301 8.251418 -13.308467 2.6886892 -2.4049857 0.32755774 -5.6173973 -3.6460652 -19.215899 1.3421233 22.775663 10.209228 1.7372171 -0.27127376 -2.5882125 8.192471 -3.9794576 -0.44327232 -2.4776266 -8.748607 10.636023 -4.5051527 0.88212633 -3.1425114 11.9414835 3.296981 3.18992 -12.348469 -2.6769195 0.63836855 12.96414 4.5554676 -0.03312534 6.3025613 6.572849 22.526602 -12.142915 5.402712 10.971768 10.798028 -2.0466232 0.9751213 -2.3620243 3.882505 -0.39066753 10.270256 12.377238 9.862603 7.6142955 -9.32976 -1.6525214 -17.05825 9.1936 3.228393 1.7907784 6.4202347 16.411215 -7.7862735 9.256561 -15.326488 -3.6394784 1.7609361 -0.111106664 -4.7871723 7.654065 11.236813 16.302221 21.205315 6.0635815 -10.232237 -1.6468096 8.029914 -27.878054 13.6179285 20.60532 2.4085062 12.919741 20.580137 -12.543725 -7.4593573 8.579313 13.939115 -4.312151 7.540766 6.0222263 24.494717 1.1159692 -12.98673 2.030634 0.49821198 8.271467 20.188925 -28.260464 -8.985387 19.823088 -15.518298 2.6770158 5.270242 0.30300087 -13.092356 4.993593 -9.216661 6.7836637 10.832908 19.317663 28.134102 -2.470784 -19.797089 4.180976 -10.049407 -13.6117325 13.76554 1.844002 11.480184 17.35151 -9.642605 14.297053 8.613975 15.66992 -3.0854013 2.7291026 -4.946028 -1.0157332 25.074896 9.610746 -22.408083 -22.48099 2.3065958 2.400324 -8.939258 3.1754084 12.785605 8.191877 -3.877106 1.8268768 9.630426 15.7654705 3.882975 24.13626 -4.197613 -0.96096665 -0.49383712 2.230725 3.965692 12.992416 9.41266 3.8299575 -12.265827 -1.3254228 6.52943 6.8234024 3.8363996 -13.4690895 1.6958865 0.3363489 0.34908217 2.2906227 -8.880219 -1.1196455 10.005216 -17.30255 0.653138 -2.0357945 -11.666867 -4.5689254 17.460335 -6.3438687 -6.4110074 12.421354 -10.62164 10.0568 -33.372635 5.1429234 -9.730208 1.4636562 -12.050543 12.632437 2.612873 4.185997 -9.803391 -10.1468115 2.3644717 2.025913 22.05126 0.061554745 -9.571998 0.49342048 -2.1997736 -5.096594 6.287637 -4.7529984 5.5047894 6.2576227 4.0867825 -3.9641898 -7.323584 15.238173 11.665275 -2.0689425 -3.0788887 1.9619331 4.151637 -6.3399673 12.041825 -13.856291 -12.210824 -7.498357 3.507733 -11.114493 -0.6256555 -7.9935145 10.903482 -0.3226042 1.0591314 -11.066749 14.014985 -6.5091596 -9.706418 -7.01676 2.8122282 5.0494995 2.0070398 22.370014 -7.7815166 -8.51256 13.667994 -7.68529 -10.0921755 -0.4925241 -6.0458355 -4.2719812 15.875911 8.776887 3.5349262 -4.5756345 12.080222 10.587571 15.31425 4.637801 11.929495 -0.88609606 7.8583097 -13.225372 10.056762 -1.1464301 7.1202817 9.745501	1-octadecanoyl-2-[(9Z)-octadecenoyl]-sn-glycerol is a 1,2-diacyl-sn-glycerol that has stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-stearoyl-2-oleoylglycerol and a diacylglycerol 36:1. It is an enantiomer of a 2-oleoyl-3-stearoyl-sn-glycerol.
12306052	3.0888968 3.025124 -3.5764568 -1.6265179 -2.7542887 -1.2384611 -5.8887205 -0.2508471 0.26881003 4.032184 1.041601 -3.54762 0.8307848 10.881098 1.9536533 0.40153727 3.4352343 -2.3831499 -4.4061775 4.839211 -4.383927 -4.5733128 -5.3039894 -1.8396835 -3.8167071 1.9085501 0.30519184 8.611034 -0.34985065 -3.5051162 1.6680146 -0.55731535 -1.4601963 4.074153 6.4830365 0.38228723 0.2866128 1.8683349 -4.5932207 0.1167169 -2.027169 1.9652505 6.8259993 -0.9381286 -0.3240937 -5.0300293 2.909296 -2.1151779 0.24406649 4.6595373 4.964999 -3.4866111 2.907585 -0.19442265 2.2065163 1.6537311 0.5595623 1.3432736 -0.7764569 0.47499657 2.0012355 -4.305902 -2.015491 5.7408414 -1.4609642 -0.6856793 0.38983494 4.2986903 0.17927611 -2.0745895 -0.70519114 3.8926806 -3.298023 -3.695559 1.2160412 -3.0124419 -2.6195476 5.6753955 4.330272 4.75858 -1.1817254 0.35852787 2.207279 4.557838 1.2938204 -3.8713257 3.1210568 -3.6997979 9.183878 -4.158314 -0.8818774 -0.41957903 -0.47042775 1.1868218 -1.8018154 3.8987162 -0.5235737 2.8076944 -3.3008583 -0.48811474 0.5328078 -7.1015058 -4.592722 0.5992321 4.1726007 0.18729201 -2.3222804 -4.1345854 -2.013074 1.4871284 -2.439789 -0.480473 -1.0486536 -0.7523289 3.5682743 -3.4396133 1.6879096 0.5925399 3.4535022 3.614235 1.8584163 0.99542195 -1.0574851 -0.6806642 4.101749 -7.208955 6.463821 1.8731089 -1.5916431 3.9914186 5.4065824 1.6438773 -6.9688315 1.2095989 5.1556625 1.989685 1.9921505 2.8499126 4.554497 5.2198396 -3.077452 -0.25106597 -3.0507228 1.3169671 1.7946482 -4.462395 -1.5868953 1.8532431 -4.275405 0.84676737 -2.591127 -2.982317 -6.569736 2.6265519 2.5732503 -3.1318042 2.8148332 2.9006226 1.6075449 -3.1926157 -3.1903694 0.8843746 -3.4157348 -2.732346 -3.250322 -0.6105735 2.0546885 1.7541206 -1.8281701 -1.7925143 -0.94460034 2.655565 1.2129796 1.7789387 -1.9022896 -2.7958841 -0.57292235 5.711526 -0.6402333 0.715366 1.4888221 4.117313 -1.9960055 -1.4417121 2.1756015 -2.5254123 -2.9830203 1.88836 0.47702348 3.0151474 2.9825478 2.6217957 0.9701697 -2.3214624 0.28887373 -0.9229919 0.91994405 -0.6889802 1.7439592 2.757063 2.1231797 -2.048517 2.4158142 3.6897154 0.5179186 1.8245949 1.8407168 -2.4562519 1.3980104 3.188161 1.5278614 -0.20706326 -1.9539576 -0.8007604 -0.66809523 2.5130816 0.04785812 0.10992211 -0.6948394 -2.5847425 1.4545124 -4.4720926 -2.1782718 0.4031561 -1.9800133 -4.0745435 -0.73260146 -0.5724434 -0.987423 1.0567882 1.8182366 1.6516116 4.1399193 -3.2547781 3.2373605 0.61341774 1.2940888 0.6028997 1.1252853 -3.50423 -4.1614304 -0.90911555 -0.88345647 1.1213272 -2.0162811 -0.929816 0.05520509 1.5963211 -1.5708493 -4.3701816 0.14598478 2.9819999 0.12577178 1.5543749 0.4139744 2.5063381 3.1597655 -2.329555 0.7427653 0.9266548 -3.6945472 2.5307374 -4.769152 -1.2675364 -5.4168983 -1.0391855 1.0986202 -1.4776194 0.0060551763 2.0144272 -0.6480872 -1.9220545 -3.033456 3.1105704 2.3312204 -5.2060585 2.1698608 1.6669202 0.46400785 -3.1046999 -6.359667 -1.1683133 -1.1258742 2.9617457 2.0379248 -5.0472345 -5.1524277 0.37515205 2.779884 2.4541364 -0.96671134 -0.1599138 6.7545557 -1.7852199 -2.998665 -7.7208443 1.2768831 -1.6583405 -2.6627488 4.1034617	(-)-alpha-amorphene is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.
23279231	-1.0040354 3.027084 -2.198928 -2.6232715 -0.59529907 -5.80106 -3.1006207 2.6417627 -1.6622223 2.3757384 2.8989928 -4.107323 0.20563571 0.67978925 1.2161098 -2.312518 1.8475866 -0.61993945 -5.344201 1.6594381 -1.2616489 -2.10142 -0.80463 -3.3056226 1.063282 -0.6810051 -0.1492784 3.9351783 -1.2806226 -4.1915812 -1.0628521 -1.7356029 1.677003 2.2834702 -0.15815018 2.3378863 0.826476 1.5791172 1.2356509 1.7405283 -2.1682777 3.0930803 -0.002029024 -3.4163616 -1.7388921 -1.1155299 2.350699 -1.1756405 -1.8082405 2.5519116 4.146852 -0.9324288 1.3368518 2.346173 0.5822581 -0.8809007 -2.1482825 -3.8227475 -2.502772 -0.30688453 0.9049965 -0.2634824 0.12997746 0.41191047 -2.898798 2.5801134 1.055473 0.5644287 -0.6980789 2.4098814 1.6034032 1.487768 -3.2808065 0.39234507 -1.7316439 -1.4941483 -3.1725798 1.0080591 2.674541 4.6493297 -0.107362226 -2.8651252 -1.0637257 1.0577031 0.10758123 -1.4512677 0.420681 -1.030929 1.884971 0.056335844 -1.8035622 -1.563807 -0.50570714 2.0940697 -0.17067838 -0.23282005 1.2107589 -1.2449956 -3.4356298 -1.3526437 -0.3485612 -1.9665607 -2.9868915 -1.1286328 1.1319801 -0.115973905 0.37615734 -3.1146317 0.021375954 1.285948 0.1333363 -1.7353073 -2.8259032 -0.7638418 4.225486 -1.9174901 4.0675015 2.053125 0.37839997 3.453154 -0.14969516 -1.449713 -1.003643 -0.3351556 2.2443726 -2.730721 3.3812513 3.254293 0.6279293 1.2185546 4.0274167 1.3408692 -5.0654387 2.5625803 3.2182932 1.4984143 -1.9243323 -1.1673424 2.8671844 3.9028769 -0.8477968 -1.3887576 -0.86977917 1.4635062 4.555039 -4.229909 -0.90396464 1.6390084 -3.7628245 1.0188255 3.6758716 -1.8184344 -5.6985884 0.8927459 0.57660675 -0.6492956 3.0088139 0.09454707 1.4761026 -3.895699 -2.334976 -0.9872772 -0.48779958 -2.3435652 2.8401883 -2.758053 5.3961334 2.6548207 -3.9540794 -2.0066688 -0.4180528 0.084092885 3.4265509 1.0574719 1.0223209 -2.187246 2.908311 2.1271114 -2.6090338 -1.596611 3.6480985 -0.49544814 -3.8478055 -0.77997255 1.3122972 0.25106397 -4.695762 1.7536881 -0.39612803 0.31357816 4.7869635 -0.70014656 0.19431914 -0.34837005 -3.5406876 -0.8970342 3.631292 0.6356962 -0.101725295 -0.39144996 -1.8729658 -4.999184 -0.5025435 2.6455185 -0.21566974 0.56654054 2.4101684 0.016341537 3.3935237 2.638854 -0.7591456 3.8647482 1.1683158 -0.70235664 3.296047 1.3555964 -1.4781713 1.2585015 0.5786531 -0.5545156 1.4723665 -2.1066985 -4.767924 -0.5810815 -3.4139843 1.8736736 1.9437994 -1.2228105 -0.10421139 -0.64406335 1.1279497 4.4029403 -1.0546224 -1.815607 -0.6588092 1.627196 -0.6687651 -1.0485386 0.50058067 -1.1470473 0.71804327 -0.102326065 -2.0975142 1.1201642 -2.4270203 -3.399731 2.8801916 1.4914759 -2.162165 0.79320276 2.7830644 2.454676 1.0340819 0.38698006 -2.2087846 1.928563 1.5158955 -1.0016396 1.3735617 -3.7718778 -0.46992642 -2.8460188 -2.6418371 0.796858 -2.7803283 0.6332235 -0.8855846 2.1885407 0.93678254 0.65403414 -0.35577822 -1.4035734 1.931766 4.938893 3.6023989 -2.6002212 0.72871023 2.9949167 -0.72382057 0.44484574 -4.2145433 -2.621596 -0.98027956 1.8467671 0.85293263 -2.3398933 2.3615139 0.07138337 1.8214376 -1.527298 2.4795518 0.49003404 2.5256848 -1.281137 0.66793907 -3.2947018 1.8608692 0.36873648 1.5192367 4.1354456	3-acetylbenzamide is a methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has a role as an antifungal agent and a bacterial metabolite. It is a member of benzamides, a primary carboxamide, an aromatic ketone and a methyl ketone.
24798718	7.1069074 22.65909 4.886289 -10.294075 6.827176 -28.345161 -4.455915 16.84937 2.1332142 13.892684 18.060862 -20.577833 -0.527764 7.9699783 4.3056045 -9.241995 5.4404864 0.9672511 -38.19445 14.842827 -23.848974 -19.859598 -18.691454 -23.012394 -18.340841 11.039888 4.5986056 22.065964 -10.021512 -16.42347 1.1401387 -2.6626904 2.0613322 19.31704 22.969692 11.143883 0.16915265 24.811962 -1.7376132 7.6558266 -13.601564 -3.9825056 -6.4197254 -9.150571 -23.784025 -0.6195781 5.717351 2.28322 -2.4404657 14.549438 23.710691 1.6252799 13.392716 13.842652 20.820553 -8.413467 4.5800714 -0.83680135 -7.604185 -14.724968 2.1857858 -18.717772 13.197918 24.326273 -1.7454975 -0.560147 6.0899534 1.9738505 5.645641 3.1151261 -0.4042044 7.1819124 -23.608276 11.853925 -1.7330089 2.888089 -18.456331 12.076606 5.99463 8.00208 -12.425971 -9.60937 -0.7468207 13.6357355 3.2027352 -4.2718344 15.033001 8.166638 23.811893 -13.149869 -2.9532974 0.4506814 9.090552 3.2157748 -5.2065144 1.1827604 14.40225 -1.7310841 7.6982746 7.492243 13.149371 11.518758 -14.307568 -2.7029123 -4.3535967 -0.7496644 0.805185 2.6105769 7.8280134 26.744066 -20.211336 -2.8774521 -16.194443 -3.0995514 14.741058 -4.189633 -3.6466243 5.099019 16.784786 18.289219 22.298721 2.1658018 -29.89365 -0.5692978 12.693168 -27.927067 32.29142 21.365099 -3.451894 22.190098 19.805063 -2.255908 -20.58282 21.502483 29.991072 -1.6853547 9.615793 2.2572112 34.488903 14.383946 -6.250606 -5.1542983 4.164311 19.304462 33.001915 -30.936338 -9.594122 30.49964 -26.554987 4.8177752 16.885267 0.08516566 -27.79681 6.289659 -9.626913 7.36475 23.032742 25.987633 30.426004 -12.096656 -18.334808 2.2596452 -25.10699 -14.388116 11.622525 -9.887352 34.152626 15.966756 -17.54738 1.1605808 7.4775686 17.370695 11.140565 -5.666781 -1.1166458 -7.265299 32.150482 13.9795475 -10.218807 -13.266652 2.192834 -1.9278533 -9.516277 -0.0068290085 19.700603 4.2968993 -2.7811906 -3.5773337 6.682112 4.2225165 16.685574 18.336443 1.8459643 -6.4830112 -4.3479075 8.348258 3.3855407 0.11311585 -0.19663823 -1.9175074 -10.607265 -9.829981 14.613815 17.768753 3.8894908 -1.4334465 3.136394 -2.6416 12.672054 13.688953 3.8563259 2.9154625 2.6926248 0.2600693 0.92661864 12.958231 -10.711898 8.268912 16.993557 -3.6429646 -6.0162764 -6.9237485 -9.914842 10.852942 -27.297762 -9.308102 -8.785361 2.5579731 -2.828036 3.4229536 0.25246736 14.262001 -10.760469 -7.36209 1.1616471 1.6983606 22.665403 -3.6175385 -5.6777635 -4.6714787 4.608111 -0.88352597 1.5570467 -6.2874827 14.459202 -0.40417436 1.8086593 -11.218839 -6.477481 2.2978919 17.26108 7.4959784 4.029991 3.0735526 -2.3329926 6.493253 6.630984 -23.821459 -8.298028 -2.7556899 -2.3849666 -11.753492 -5.332731 -4.3548775 9.279286 -3.0364764 9.675717 -0.8829353 13.46705 -8.932762 -1.8004266 2.4211855 11.553955 -1.8131158 23.879444 11.069173 -5.1821017 -15.568858 3.766402 -0.668726 -0.9329711 -7.250693 -9.542017 0.73895174 18.100103 -7.9445405 -0.07883772 -5.636919 12.398812 -2.4677594 19.032814 -3.1617203 18.925697 -8.432182 2.4628298 -22.941141 -0.6726067 7.7772503 9.324285 9.812648	2-hydroxy-3-methylhexadecanoyl-CoA is the 2-hydroxy-3-methylhexadecanoyl derivative of coenzyme A. It derives from a 2-hydroxy-3-methylhexadecanoic acid. It is a conjugate acid of a 2-hydroxy-3-methylhexadecanoyl-CoA(4-).
86289490	4.8153963 4.344874 -1.1080896 -2.0844142 -5.6402187 -1.7795919 -4.359506 -1.0616982 1.7764219 8.074789 8.509261 -5.5430393 -1.3693843 11.245382 3.5181894 0.21843153 13.812282 -2.985192 -7.716692 4.1912723 -3.5300055 -9.209122 -6.7770205 1.2700341 -7.7887855 1.5234449 -0.9282773 12.618598 -0.74564534 -5.471618 0.9367368 1.6606015 -1.8615099 5.463016 9.632543 -0.104886085 -1.1742227 4.8214855 -4.591503 -0.45266163 -5.408321 2.223199 12.357738 -3.641943 -1.0624834 -1.7817776 0.86628926 -1.9293447 -2.640493 2.7712307 5.0569763 -5.6264553 4.3838663 0.3382586 1.2681323 10.129728 -1.7120001 7.956648 -1.5686278 -0.9770015 7.146138 -6.0625205 -3.7171977 12.348487 -2.5181844 -3.3733704 2.1121206 3.454484 1.8109457 -3.8397362 -4.448288 0.32411158 -6.4163265 -1.1030635 5.0574017 -3.1845274 0.3277212 9.510788 4.4930487 4.8774796 -1.9400374 -0.82800376 -0.3831332 8.213689 2.054873 -5.031759 2.1480784 -4.73907 10.36599 -3.519905 3.8592343 -0.9047461 -3.5861082 1.8445973 -0.87577605 5.028906 -0.85952693 2.8241258 -5.264924 -1.2991776 2.3252497 -9.294208 -5.501118 1.977515 4.263444 5.3811007 -5.398176 -7.777028 -3.5764678 7.8101583 -7.1034427 4.2408814 2.7459881 -1.9540329 4.946154 -4.148713 -1.6766368 -3.2795806 4.2192535 7.7206507 1.9758565 3.7591186 -2.9320917 -1.3165528 7.862012 -9.374711 6.3233337 0.9416867 -3.3555167 7.0600185 0.09141193 -0.29452983 -8.57692 0.76481855 7.3039384 3.8027506 3.702448 2.848472 8.582715 5.846612 -5.7246633 -0.4045238 1.2452697 3.8763208 0.57570815 -5.926689 -7.199553 4.362179 -3.8630233 -0.6548953 -5.4687905 -3.1785085 -6.711722 3.6171877 5.003439 -1.3257707 1.5874463 5.4236546 6.3547053 -3.6618402 -2.0792704 2.73819 -5.059259 -3.0520391 -10.37365 1.5749934 7.631373 1.750202 -4.725366 -3.2357476 0.6948987 5.1184525 -0.8152828 -0.29193857 -2.2801247 -2.7897596 -1.2851486 4.6243587 -0.86369884 3.6181903 -3.9631808 4.2572656 -6.409639 -0.6259406 6.125872 -0.2860264 -7.696722 2.1339931 1.7669327 1.4320593 7.93051 3.955402 3.3014143 -6.326774 4.576189 1.2465856 8.085526 -2.0700233 2.3430471 3.322851 3.1201513 1.8256793 4.8934326 6.7749996 2.7451952 2.990149 4.823648 -2.013748 3.0675492 4.543096 0.08332979 0.8606447 -5.2735724 -7.001893 3.7397077 0.08284192 0.6410675 -2.6750274 1.1430078 3.2044806 5.3174853 -3.903746 -3.8174846 -0.16243288 -0.6744325 -6.6981215 -1.9753441 1.1635698 1.902576 5.2418466 -0.6650299 0.32755774 5.4638963 -4.28323 1.3865429 2.2420223 3.1824653 -0.92364484 -2.9500074 -9.779213 -4.334938 -0.1652121 -4.155985 1.5584346 -6.7540045 -1.6622488 -0.97763443 4.8582506 -3.3674996 -4.17334 0.65524995 2.0842469 -1.4262912 1.2196912 0.936264 6.794549 4.775288 -2.408895 2.5233083 -0.56440115 -7.3287234 2.4104476 -6.1101136 -1.1665587 -5.2950726 -4.8499575 3.3141406 -1.0566937 4.1828876 -2.6397793 0.0322901 -1.818111 -3.7794187 9.361916 5.1394815 -1.9025 -1.7184663 4.4118366 -2.1499069 -6.8057933 -11.214204 -3.1293333 -1.8638215 1.753951 -1.0657592 -5.294323 -11.502539 0.11400789 8.32005 4.8283596 3.5112362 -1.8111212 12.0667925 4.0590544 -4.1161427 -9.342984 2.276399 -1.4611638 1.558113 5.288825	Oryzalexin E is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has a role as a plant metabolite.
518692	1.5457919 1.9513266 -1.9790385 -0.35768124 -1.76546 -0.15927054 -0.688532 0.08235043 -1.564603 1.5779269 1.219711 -1.8222035 0.29950616 0.05954358 -1.151493 -1.1275381 2.227872 -0.0176726 -1.9532607 1.8918283 -1.0398788 -1.6319647 -1.0466169 -0.7687103 -1.6990918 0.74796003 -0.8211321 1.4903238 -0.69825697 -2.1805215 -0.14466786 0.7429274 0.82311445 3.503878 2.0293412 -0.251117 -1.4550229 0.17977159 -0.3410867 0.16072509 -1.6341275 1.7321804 2.0410118 -0.52948755 -2.0606127 0.57542455 0.3889575 -0.6762166 -0.8913748 -0.85145825 0.68723273 -1.163072 0.8176279 0.7395913 -0.67497885 2.5283246 0.6706898 0.1046944 -1.5543156 -1.1682389 1.5894684 -0.47259614 0.572318 3.5091672 -2.5928726 0.5506098 0.8953037 2.0199027 -0.8036401 -1.1013656 -0.47881785 2.9301007 -3.4418619 -2.7671092 0.46027184 -1.7581111 -0.74491394 1.4895775 2.32746 2.467794 -0.64758366 -1.9275061 -1.3639752 3.4953084 1.6069988 -1.2745328 0.3705408 -0.3783449 3.540804 -1.0087667 -0.8838699 -0.69412774 -2.0443778 1.7947875 -1.8390114 2.5560942 -0.21349587 -1.1922922 -1.6223195 -0.39534095 1.9949703 -3.5487418 -1.6225959 -1.0223225 2.110967 0.013620384 -0.6169479 -1.9239088 -1.7093585 3.1012342 -1.1218446 0.26408082 -0.9932361 -0.47240528 2.3984258 -1.6500485 1.1883857 -0.1743618 0.36189312 2.3798764 -0.08989196 -0.64684916 -1.922738 -0.056651924 2.0965805 -3.5361009 4.2165165 1.5255973 0.87478054 2.7590582 1.6029145 -0.6523299 -3.51102 2.2253559 3.2983215 -0.013746843 1.190423 0.52788323 2.6511924 1.7209759 -0.53913516 -0.36390018 0.74812126 1.5570655 1.8064996 -1.3156645 -2.7956636 3.605206 -1.4574002 0.3908378 -0.8604007 -0.23706543 -0.7700535 -0.58035976 0.35469308 -1.4255872 2.0504827 0.89407384 1.5899999 -2.8999317 -1.224028 -0.54934835 -3.2159636 -0.1008853 -2.099508 -1.897439 4.139206 1.6455873 -1.2728792 -0.987522 -1.3084646 1.0300856 1.6415607 -0.008668259 0.8263278 -1.1421788 -0.03681058 2.7244942 -0.6904918 -0.09354226 0.011754438 0.19646102 -1.8498195 -0.15080623 2.2320204 -0.12890995 -1.6166114 1.0364947 0.68860096 0.23766544 5.017367 1.9013361 1.5554181 -1.9490335 -0.5335852 -0.07657528 2.4088874 0.36175805 0.16118675 0.018612139 0.5296753 -0.6898783 1.5501926 2.0325322 0.44135118 0.9938541 1.3731194 0.35487026 0.0886222 2.1184988 1.2198558 0.9374251 0.17537384 -0.5193923 3.7496138 0.78183556 -0.2983783 -1.111089 -0.6254071 1.6669488 2.9933043 -1.7741789 -1.5202168 -1.2935137 -2.1163988 -1.2354592 -0.25541806 -1.3497636 -1.6865593 1.0431515 -0.43160775 0.9270566 -0.42380166 -0.8640942 0.7957226 1.9469125 0.61871034 0.530924 0.0042987578 -1.5853106 1.4291997 -1.2972962 -2.2081275 1.359807 -2.770269 -1.9252211 1.3102969 1.8744218 -1.077336 -0.073131375 2.0221155 0.43154076 -0.27802286 0.99818873 -0.6018276 3.1233633 2.4288063 -1.8776385 1.1880282 -2.325051 -2.2537413 -0.5320631 -2.5125432 0.6473533 -1.3738859 -1.739604 0.08230143 1.0654314 2.4374483 0.03877306 -1.2987573 0.719455 0.34578037 2.121213 1.4470993 -2.1991897 -0.46985194 0.69791174 -2.1565492 -1.5766342 -2.501823 -1.5597751 -0.98926735 0.16418982 0.27738076 -1.8880134 -1.1997055 1.0080127 0.87528354 -0.45700315 2.719653 -2.6756895 2.9187288 0.23125584 -0.138999 -3.5390794 0.8633217 -0.02193667 0.86876285 1.2127188	2-methyl-1,3-thiazolidine-2-carboxamide is a thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1,3-thiazolidine.
91858154	-2.7676697 8.924293 4.727679 -0.06839886 0.6453662 -23.819376 2.5308506 -1.4898472 14.825555 4.5777783 -1.8035537 -6.3577285 -12.653319 10.897878 6.424601 -2.2629583 6.9520397 -9.80268 -29.570133 13.2309475 -6.8743896 -17.561594 -12.414343 -5.145935 -11.34792 3.3906262 1.5410644 6.778403 2.5505145 -6.3316274 2.7327185 -1.3801708 3.5005891 10.194464 21.385702 -0.98156345 -6.129726 11.336694 1.9226024 -0.31551486 -14.11853 3.6278975 -2.7851322 1.1824306 -3.0199034 0.20628211 -1.2615417 7.801495 -0.6056697 24.869051 7.634305 -3.5730538 11.66081 -0.28267974 17.729773 1.2511685 -5.379547 11.200255 -4.457633 -1.651506 4.500346 -8.810676 0.4209411 6.6667857 -6.5020485 -1.0264596 4.1441593 6.0510435 -1.9318471 -10.13004 0.65907264 5.353305 -10.621626 5.7291193 1.1642959 -8.070497 -18.998228 13.876264 -1.4168136 2.7526484 -9.8471775 -8.098569 -5.662954 3.1431715 5.575374 -1.7790229 11.053701 2.2501843 8.143002 -4.4674654 -1.2498723 -1.3259257 -1.0202206 2.2167058 -1.3435912 -6.009223 9.313113 4.5237985 0.9519836 -4.6493244 10.907536 -1.5690907 -15.67568 -0.009830318 12.539876 5.804917 -0.35735857 2.8706613 1.8010124 3.9824848 -8.510967 7.849776 6.359207 -3.129956 17.194715 -11.685909 -4.972696 5.4839735 12.363859 8.860177 11.313978 3.8626952 -13.79289 -4.4667645 6.2021117 -22.932037 18.019627 8.633931 -15.7078905 8.840278 -0.93461114 4.1060457 -13.205128 17.996773 25.475788 5.8183584 6.91315 -4.150454 16.19768 16.069405 -10.216077 0.36928415 4.982234 3.7721028 25.00434 -6.244418 -9.959959 17.836979 -15.197036 2.8414674 11.312937 4.7747183 -10.966611 4.1883802 -0.89238644 7.1595297 21.604185 10.640278 21.880085 -5.749275 -20.186941 2.348158 -8.891603 -0.26268715 6.38454 -2.47151 33.420555 8.366241 -11.492623 -0.8515074 9.60824 13.641921 8.654389 -2.7280657 -3.7479196 1.8112838 12.680931 13.078491 -2.9099698 -0.79655445 -13.672089 2.506515 -11.8530035 -0.54112333 0.7833086 -5.5562134 4.542305 -9.978342 3.5980017 -1.7908063 7.2377577 6.4749513 2.5941606 8.333599 1.3906658 8.710759 1.6800828 1.0755742 2.2909007 2.3216932 2.475566 -0.87251 6.6466875 15.423354 6.6295047 -0.74061334 -3.9736793 0.9307989 -0.12691484 9.631725 2.8661907 -2.5883932 -9.815219 -4.7480407 -6.842365 9.293839 -1.4172683 1.2834575 5.0245347 -8.380707 -3.0995786 -3.2961931 0.7515594 11.088756 -4.177048 -12.4193945 -11.35686 2.368504 6.6862087 3.9660292 1.1140151 2.9515665 4.4055433 3.213666 -4.0082607 0.6980284 13.389868 -0.7427129 -15.791159 -7.2667303 -5.493869 -2.839962 -2.1106532 -1.2566276 10.519647 3.6748147 1.8503069 -8.261327 -2.4552398 -3.6316423 3.915678 3.808399 -8.623289 7.648544 9.128888 10.597988 -0.22893682 -17.344364 -8.135872 5.610282 -10.033369 -6.27443 3.0227146 -0.46489856 2.0203257 -4.4777117 8.769502 5.0593524 10.813045 -1.0066649 1.2385703 0.2820777 0.30472776 0.3435049 17.867342 16.917974 -1.1651942 -7.872504 7.916541 7.2979765 1.2602175 -4.6192713 2.0765831 0.21800825 11.184883 -10.191344 -7.7313104 -6.05657 14.5208025 4.8039727 3.2838 -6.484616 20.266367 -1.693293 4.509104 -16.371937 -2.149266 -5.132756 8.917708 4.057968	Beta-L-Fucp-(1->4)-[alpha-D-Glcp-(1->3)]-D-Galp is a trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the galactopyranose ring has been converted into the corresponding beta-L-fucopyranosyl derivative. It derives from a beta-L-Fucp-(1->4)-D-Galp and an alpha-D-Glcp-(1->3)-D-Galp.
25116873	-0.57635945 13.366443 3.917589 -11.681214 4.1694493 -20.732422 -8.918795 8.58474 -5.3196354 6.3736334 8.456594 -15.628747 -3.1690395 5.2426977 2.8900886 -6.83667 0.54397464 1.9229758 -25.13714 7.4416428 -13.97739 -12.067796 -5.0966816 -21.12859 -5.6911926 9.58453 1.6836517 13.707167 -7.6127357 -12.535613 0.59791374 -6.943924 1.7186373 11.465557 13.3104 10.518626 -5.609112 18.9866 -2.9153545 8.796149 -10.646142 -6.560038 1.2758524 -4.0690694 -13.962015 -2.0412185 2.8260453 5.077605 -2.9194276 19.014894 15.416857 4.337721 11.700439 6.9883976 9.682498 -7.257121 0.04400853 -0.3340882 -4.7368774 -3.9196682 -1.5303912 -15.329841 3.7398264 15.955502 3.5638885 3.3302443 -0.24129294 -0.65544665 -0.075527094 -2.2659922 -0.03202048 4.199258 -9.679566 9.185296 -4.556073 -2.9189656 -10.623529 14.495771 3.0291102 7.989108 -9.305611 -8.454829 1.0503807 7.577148 3.1806524 -3.8129804 11.060008 3.3640497 21.382753 -8.214965 1.272978 -1.5693887 4.59861 0.0021856427 3.0713453 -0.9588364 3.6953492 1.9150909 -1.7074213 7.40867 7.220091 3.6899912 -13.924347 -4.730439 -0.16619521 5.8263073 0.12066141 1.1629118 5.150366 11.475195 -10.366402 2.1549668 -10.370314 -5.387667 13.302124 -9.50713 -0.79829407 7.7402587 11.228455 17.25364 15.826931 5.808727 -18.005991 -2.1853795 12.615734 -26.118975 15.713155 20.621902 -4.187966 8.775607 15.965028 -1.8365686 -13.16279 11.963007 20.455389 0.5431409 2.241545 -3.429399 21.597828 5.8213487 -11.723624 1.1408415 3.5657706 10.505779 29.324566 -23.585127 -8.530683 17.52372 -18.497837 4.916679 16.34265 -4.023343 -19.895468 6.6993227 -7.7335463 6.7343144 15.399808 15.14659 24.38214 -9.414662 -18.543081 1.8599904 -11.537757 -11.615565 15.362834 -0.25444317 26.706215 12.318095 -9.578194 6.3359294 6.5545435 14.07892 6.707901 -2.6310532 -2.1616502 -3.5287607 24.716143 11.545182 -20.710115 -17.900993 3.311129 1.589661 -14.612463 2.135199 11.896161 4.4950867 -4.564576 -1.1047761 5.7504606 9.664175 12.193883 13.216631 -3.224634 -1.5144022 -4.241969 3.1861424 3.3255062 9.754262 5.24944 0.2758805 -5.8924294 -8.419632 6.9820385 10.339721 5.600891 -7.447127 -1.2438018 0.20623988 5.937 6.109139 -2.131192 3.2902842 3.140507 -8.40484 0.33397216 5.939876 -12.239871 1.3805987 11.528146 -10.963444 -2.7901495 -1.6387863 -9.531702 6.2617035 -25.61229 -0.6444496 -4.1369677 0.5103685 -5.6770105 7.925878 0.690052 9.346569 -3.6422086 -5.4370317 -1.350419 -1.371049 14.125166 1.2381363 -9.8298235 -1.4768622 -2.2420824 -8.68905 0.6902853 -3.7341807 9.409648 1.9873513 4.7213197 -7.51766 -8.748704 9.829593 9.0219345 5.973553 0.08211614 5.2044554 1.7724805 -0.13651964 10.570291 -16.577068 -9.958495 -7.253931 -1.3493837 -10.416995 -4.5547028 -1.4525075 1.5630447 -3.299995 2.72219 -3.6046348 13.340049 -1.8200173 -2.9293787 -4.2879987 0.40741828 7.7849913 17.933605 15.746159 -2.9327755 -3.6296809 10.126124 -0.7258883 -8.75381 -8.4750805 -4.605931 4.0805206 18.296173 -1.1228428 1.9004989 -2.3166714 16.951609 7.352466 12.028789 1.6631877 20.238136 -4.966318 6.723779 -17.215078 4.6796784 -1.1415619 8.725869 11.277956	N-[6-([1,1'-biphenyl]-4-yl)hexanoyl]-1-O-(alpha-D-galactopyranosyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
165531	5.7146306 8.348867 0.84113264 -6.113948 -5.059055 -11.662558 -5.1549134 1.2353988 2.3800344 9.91217 6.563471 -10.608195 -4.607399 10.561757 1.1384706 2.5508444 9.81556 -4.747485 -15.94112 8.079675 -9.990702 -12.154151 -9.811324 -4.7399726 -10.789171 4.995876 4.116724 16.341808 -0.81185824 -8.502116 2.1831481 0.3013589 -3.1960428 9.024033 15.774875 0.98117185 -4.539364 7.8691716 -7.5624766 0.4019822 -8.445938 -0.9496514 8.733333 -1.4388663 -4.9846425 -2.2513962 2.2599218 3.0859783 -2.1062968 12.251571 6.6314 -4.5380654 8.411075 -2.2426012 6.3098483 4.2893944 1.2923949 8.958395 -2.7261264 -2.8227615 6.446248 -10.608404 0.8396221 14.793233 -5.1686954 -3.3566017 5.0365763 6.1920776 1.1131164 -6.337338 -5.972242 6.275918 -8.925843 1.8922993 2.3605225 -5.9096847 -6.625459 10.9091015 3.4976838 4.3594966 -6.4635386 -2.6379428 -1.6450913 9.697771 3.802185 -9.331986 10.054263 -2.0635872 16.9419 -4.709663 5.1581025 -2.9607368 -3.1351867 1.2897058 -2.1556113 6.923211 -0.1948099 3.2116516 -4.724171 -3.1068 4.472875 -5.8026595 -11.900905 -1.6202021 8.034138 4.3438835 -10.638744 -2.4118953 -5.753722 9.714764 -11.541994 0.97114205 6.0717273 -1.8315687 10.486666 -9.651063 -3.083955 3.0225027 8.935457 9.995766 6.593125 5.0798106 -9.497053 -1.6843717 6.7827415 -13.851955 13.044812 8.927526 -9.158272 8.399594 5.498503 3.9881642 -11.73334 5.7648168 12.933785 0.73798466 6.0403147 3.575376 14.150548 7.687811 -9.840152 1.5196962 3.1598058 5.914799 7.480915 -7.0845046 -8.526524 9.828313 -8.421295 2.1921 -0.23579289 -0.89590645 -11.123927 2.9114723 4.4603972 -1.893803 11.508454 8.420195 11.964269 -4.0560274 -12.091311 0.4010754 -8.371445 -6.016132 -10.900707 -2.0568442 15.7995 3.5429044 -8.634848 -1.1618071 -0.10067666 8.210318 2.6396165 1.3148433 -5.1806593 -3.06319 6.8128858 15.363302 -5.591044 -1.789371 -4.518024 5.096525 -9.354931 2.6200624 6.3200355 0.35439485 1.9790415 -3.198772 5.979091 5.9547763 9.243367 10.418385 3.207786 -6.699137 3.3690464 5.7494135 6.6772695 2.9576895 3.1987433 4.8402596 5.645534 2.8015654 8.496549 9.29021 7.8539715 3.010561 1.6763078 -1.2561201 2.8924017 7.5865803 3.1536257 -1.9697576 -8.414398 -6.0833406 -1.8198177 5.895026 0.35180008 -2.2086387 1.9976765 -4.008166 2.5408766 -7.6058035 -2.8415399 4.560178 -3.6509693 -9.359301 -8.5942335 3.2167234 -1.149805 8.071204 2.9733834 -0.54292035 2.3578975 1.5220205 2.4410887 1.8016385 8.224141 1.6516068 -4.352987 -9.288247 -7.453256 -2.2715194 -2.997792 1.5335618 0.27166522 1.2960974 -3.975084 2.4048016 -3.201063 -5.3340297 5.9980907 2.2922432 -4.123209 5.1426773 2.6508904 6.4445395 5.974362 -7.708438 -2.7395687 6.0460706 -6.4712234 -0.5072163 -2.3733888 1.4876176 -2.2900329 -2.7942991 3.9612865 -2.7692454 8.157652 -2.9894168 -1.3945801 -2.2582178 -5.415475 2.637294 14.610248 5.201158 -1.2796782 -5.8984957 -0.47544676 -5.4054923 -6.9382553 -3.3698525 2.5361023 0.37088883 5.124813 -10.340472 -13.18421 -2.799839 12.974612 4.465465 3.020364 -3.9560163 18.42499 -2.744836 -4.6662087 -17.650545 0.6423328 -2.917965 4.670351 6.4862766	5beta-scymnol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid, a 26-hydroxy steroid and a 27-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.
35027229	4.0992165 6.7099 2.3432024 -6.836159 -3.237057 -6.2089972 -5.2510214 2.6557298 -8.621624 7.2890744 11.188496 -5.2314987 4.018631 -0.34645814 0.014706939 -5.3118224 4.247502 5.740622 -9.602929 1.8906231 -2.4420574 -2.527621 -1.1434513 -10.114712 -4.453459 6.519855 3.1457646 11.178317 -4.534644 -6.9142675 -2.2941465 -7.7419777 -2.406746 5.116958 12.163998 6.67979 -0.051794097 10.493072 -0.40426865 8.537022 0.8667799 -9.847444 -0.8444449 -1.1292945 -8.972096 4.012427 -0.5481416 1.4346793 -4.3260336 3.2651758 9.406162 5.166767 8.4522505 7.5452967 3.5776188 -5.1778774 -0.38698137 -0.5315087 0.07635617 -3.478043 1.2485197 -8.740677 -1.8328792 10.610808 2.634286 1.175649 2.5500715 -0.79316896 5.9170446 -9.950391 5.189418 -0.4581687 -5.0373735 0.40834355 -3.3662784 2.323033 -3.2968442 6.399269 3.6072726 2.5024745 -4.179487 -2.1568232 1.6404494 9.066004 2.298413 -0.66032004 -2.4208865 2.4355357 7.771431 -7.1332197 0.9971639 4.7672486 7.1844983 -1.9684076 -3.4574156 -0.9196977 0.045386583 0.40849063 1.2127268 3.5086067 4.523758 0.7312782 -5.7803607 -2.5587797 -9.412469 5.2554026 -0.59774184 -0.85624754 5.591229 6.8936663 -4.7813435 1.9354157 -11.316577 -3.737916 -0.5545528 2.1210337 -5.1879206 5.479476 6.280305 9.069989 14.830303 -0.74906176 2.572854 -0.03688556 7.4995394 -17.623238 8.367216 13.166876 -4.123918 9.322913 10.169013 -8.52737 -4.2503195 1.7775898 7.5717416 -3.4819467 3.9914155 -0.9296005 13.192758 3.369169 -2.7522206 0.32046103 3.1231408 6.2550583 9.173099 -15.351358 -3.204636 9.847524 -6.9912233 -0.680445 -0.7366439 -1.4678035 -10.604019 0.6424295 -2.1682315 1.8266475 1.8859997 7.9706264 13.730264 -2.5547187 -12.821524 6.465814 -1.1198232 -6.157249 8.889861 -1.6077547 1.8951393 10.121081 -4.4470196 6.6005855 0.31141257 5.8569894 -0.19515616 3.5466685 0.44356203 1.4202876 11.175595 3.070562 -5.832021 -6.510982 2.7606874 2.4486318 -4.5026507 0.8847326 7.052032 1.8301835 -4.8129177 -0.29363158 4.1069 8.145986 3.7842512 12.011787 0.27238387 -1.4797373 -0.5951892 5.60077 6.21892 5.263716 5.3831515 1.199215 -3.4511788 1.5795699 3.2349968 1.9521933 2.6716669 -5.9881854 1.6513772 -3.0822444 3.4022293 -1.2412195 -4.548984 2.357928 6.1119113 -9.62228 5.3349648 -5.485553 -1.333393 -8.059235 6.4094887 -3.0511158 -3.2095702 9.428156 -7.0543556 4.5607977 -16.826714 4.1504045 -5.8206134 -1.1871204 -6.083384 4.73642 3.9235632 1.7355 -2.7789736 -5.406109 3.512916 0.3995657 11.416773 -3.7113485 -6.5754704 -4.468757 -0.6353836 -1.3770491 0.41915345 -2.9091077 0.91247183 3.1810026 -1.5817729 2.0046775 -4.400589 11.445168 10.143308 1.458631 -1.9748702 2.474233 3.4784355 -4.5923047 10.71101 -3.9002297 -7.991164 -6.809958 5.4746966 -6.0250406 -2.213733 -3.668032 1.7991002 2.8379679 5.274965 -4.398812 8.825848 -3.5686524 -6.428617 -0.42063117 3.4741347 5.0282426 -1.5161699 12.183007 0.7105292 0.9258174 4.886299 -5.356542 -7.6522536 5.68218 -4.1496997 -0.7666483 7.8223524 7.0437517 1.851231 -4.9271245 6.784435 6.607 8.111993 2.519995 5.0459085 -1.0480152 3.6725185 -1.9014419 2.8021216 1.21509 3.3303533 2.283751	(5Z,8Z,11Z,14Z)-icosatetraenedioate is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of (5Z,8Z,11Z,14Z)-icosatetraenedioic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14Z)-icosatetraenedioic acid.
91852658	-4.893947 15.255618 9.1541605 -0.8339462 1.5399451 -41.149284 4.459755 -1.0281851 25.14792 8.730447 -1.5883346 -10.964843 -20.24742 14.890922 10.840961 -6.207713 10.979462 -17.487577 -49.282528 23.424326 -11.535673 -29.458652 -22.769714 -10.261608 -18.770094 4.8233886 4.7389555 12.180846 3.2963111 -11.200307 4.7510567 -3.4061537 6.4527836 17.798649 35.275063 -0.77601177 -10.835002 20.606564 4.825084 -0.17086469 -23.428875 7.2787414 -4.372566 2.612071 -5.853089 0.91081464 -2.1041572 15.038115 -2.1849904 43.01777 14.166474 -6.4232388 20.470211 2.4756293 30.59383 0.4668284 -8.365244 19.453104 -7.9695 -4.7008038 8.428446 -15.347038 1.4004203 11.249523 -11.909469 -1.1689819 8.19844 8.708251 -2.479359 -16.138577 1.4370114 9.762466 -18.768246 9.284728 0.78085804 -13.747834 -33.70174 23.586962 -2.5330899 4.3023276 -17.139217 -14.688052 -10.775998 5.3711185 10.7581215 -3.5750887 19.338669 5.764066 15.682823 -7.2912607 -1.6574842 -1.2335548 -1.2941451 5.682903 -2.8286076 -11.220452 17.068977 6.9246135 -0.035457462 -7.368997 19.363136 -1.2599705 -28.179688 -0.7958791 19.117832 9.124833 -1.4027504 4.3680806 3.9874272 8.789269 -14.481654 13.384162 9.705117 -4.972353 30.056171 -19.76503 -9.613809 9.941361 21.246857 16.707598 19.866621 7.089918 -24.678566 -7.2922287 12.630944 -39.849144 31.872808 15.996934 -25.456474 15.992721 -0.51534724 8.167398 -23.822058 32.877377 43.71018 9.84135 11.479043 -7.0721684 30.5186 27.668024 -17.971487 0.29916376 8.87735 8.580638 45.398197 -14.387238 -16.453615 32.670982 -26.051186 5.2355423 19.158081 8.635216 -19.42044 7.397199 -0.41978762 12.868176 37.797222 20.706749 39.92112 -8.559706 -36.80076 2.1519916 -17.433481 -1.0688684 12.168238 -5.2064457 58.06963 14.672165 -21.327152 -0.3970015 15.938172 22.607275 16.981308 -5.8592634 -6.691691 2.0134213 25.640717 24.7975 -5.8041277 -3.1781223 -22.574465 5.014775 -20.000538 0.071501166 2.26411 -8.126856 7.6862993 -17.58192 7.100693 -2.4537897 13.167177 10.9333935 4.395285 14.456444 1.2374754 16.044025 3.3374445 1.9746932 4.074431 4.8006177 2.9885602 -2.6918128 11.39903 27.230759 11.576744 -2.2131011 -5.7978168 1.3434219 -0.85309005 17.241877 4.380897 -4.9893217 -16.412138 -8.447482 -11.156393 16.69582 -4.4170995 0.92182094 10.261649 -13.653896 -5.301488 -3.312522 -0.40025926 19.88005 -8.041406 -20.553473 -19.821995 5.818367 10.238951 9.315729 0.7162958 5.255372 6.4725704 4.182095 -5.460502 2.380515 23.150568 -1.615651 -28.38358 -12.40461 -7.5114794 -3.7247202 -1.3234999 -4.263992 17.601257 5.689763 2.877659 -14.571787 -5.2047253 -4.0115447 6.777182 6.7006598 -13.996778 11.280876 14.660204 17.427916 -0.36839986 -30.602564 -14.076185 7.905839 -15.341769 -13.584667 6.0989103 -1.9451026 4.165269 -9.139547 14.946226 10.827468 19.964968 -3.8099034 2.3321483 1.8283201 1.7355007 1.525608 31.961498 29.880363 -2.564323 -14.264984 14.807307 13.13048 2.143421 -6.735283 3.8554018 -0.06720807 20.62775 -18.490337 -12.435432 -8.752652 25.168003 7.4894195 8.973211 -11.376139 35.537537 -2.5326102 9.591836 -29.688238 -4.558799 -7.9239964 17.160048 7.7853665	Beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
86412	0.6926156 3.8598647 -1.9641892 -2.2937 1.6307029 -2.540367 -4.6606903 1.0786605 -2.8202345 2.424815 3.1095097 -3.7394552 1.0504934 4.817717 2.1538134 -1.6637229 1.1675313 0.3309683 -5.1578984 3.3534045 -2.5899968 -1.0688932 -1.1098268 -4.4519806 -1.3059905 0.6689196 -0.5339851 3.0449421 -1.7855349 -3.5403063 -0.8848598 0.46817648 1.5082259 4.9031725 1.2395545 2.581674 -0.27078953 1.779193 0.64729303 0.55041534 -0.78252524 1.5017318 1.1130866 1.4361253 -2.1208982 -0.42083728 5.404581 -3.3604891 -0.8570554 0.2274478 3.4517822 -0.61441755 2.2262704 2.489379 -0.014305018 0.07644267 -0.20443013 -2.2692544 -2.6526508 -0.8037867 -1.1103863 -1.8548163 0.39530277 3.7315125 -2.6208465 0.027054638 -1.6017087 1.353238 -2.5398173 2.2741299 0.14358081 2.041382 -3.0987015 -1.4955566 -1.7039267 -0.28459623 -4.5102787 1.1391191 4.4078784 3.62396 0.41763332 -1.5700252 1.5906426 2.2702272 -1.262355 0.54602677 -0.59943527 0.29916018 3.7308102 -1.5966799 -3.7382145 -2.5253043 -0.22732686 2.0491402 -0.5517211 0.77328885 0.9054171 -1.7907271 -1.755132 0.70103604 -0.52302545 -2.724342 -1.7831478 -1.1436808 2.0524213 0.030814044 -0.077058524 -1.5538921 -0.29108524 3.3083856 -1.5420334 -2.0399659 -4.7878942 -2.2667644 1.919229 -2.3800538 2.5704672 2.0133543 0.9337284 3.9029882 1.4756038 -1.8355211 -3.0187464 -1.3385806 5.0883317 -3.4470377 6.743592 1.6194094 0.13408321 1.4935225 3.3359444 -0.10654871 -5.5184164 3.5906532 4.175603 0.84954846 -0.9372782 -2.6379316 1.4090395 4.1087303 -1.3830231 -0.37503797 -0.7348776 2.968603 5.1127067 -2.455622 -1.7998898 2.6931229 -4.6802754 1.4880118 3.6049833 -1.6038222 -4.8838267 0.83812976 -1.830976 -2.716963 0.3911452 0.442481 1.0881753 -6.3891716 -1.200142 -0.15155333 -4.3807335 -0.91676646 2.3037515 -3.4392169 5.467595 3.6020157 -0.75795686 -1.0491118 -0.7428323 -1.7520908 4.6515636 0.43307573 2.6761138 -1.2923758 3.3593996 0.615786 -2.044337 0.32287326 4.342345 -0.8916054 -1.2002075 -1.6679088 3.2276068 0.11672948 -4.671682 1.9098904 -1.0939842 -0.46990377 6.9746485 -1.0164658 -0.20360255 -2.7850356 -2.7000968 -2.0473683 -0.6519208 -0.53905404 0.44651186 -1.8084106 1.2055613 -5.4502687 0.3379335 1.8593012 -1.3495084 1.3147682 0.6512402 -1.0283623 4.7462373 1.7444835 -1.0467187 4.9591856 3.7470288 4.249148 4.644092 4.0576916 -1.8335708 2.6943407 -1.8683342 -1.2058306 1.4254891 -5.1725297 -3.592657 -1.7766601 -6.2016573 0.23104621 5.4138813 -3.6164205 0.8765994 -2.296801 1.2728013 5.1381435 -0.07708445 -2.7428515 -0.45691785 2.54143 -1.2799126 0.12432417 2.1932118 0.6428784 1.9918423 -3.3083136 -1.1579446 -0.34203485 -1.5735114 -1.7816186 4.837974 0.8112878 -1.9091413 1.2171936 1.3985463 2.7816803 2.7558784 -1.4933673 -3.276896 0.19540986 3.6971564 -2.8124764 1.0395049 -5.139076 -0.0065633357 -1.8705086 -5.6178017 1.6861353 -2.9036484 -0.03803298 -0.25606814 1.3153888 2.2024589 3.527426 1.2588094 -0.49602973 3.495253 6.29826 5.9821916 -5.1991563 2.46618 1.6515142 -1.4635754 -2.218199 -2.9382122 -3.9545474 -2.0564313 4.0325966 1.0638624 -0.64440656 3.678754 -0.022025466 1.1019789 -1.4902068 3.6753964 0.87379634 2.2265794 -1.8600303 1.1477653 -2.8115075 1.1167392 3.0461783 0.55243874 0.33045375	Acibenzolar-S-methyl is a benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has a role as a plant activator, an antifungal agrochemical and a profungicide. It is a benzothiadiazole and a thioester. It derives from an acibenzolar.
135449332	-1.7559073 7.9597244 -9.607348 -4.189523 -1.885815 -6.68398 -9.633757 5.4865103 -3.8050363 4.831347 8.706617 -13.836859 3.3588188 15.776237 6.393735 -2.5041664 7.6786532 -0.12326687 -16.96192 6.9818726 -5.182365 -3.286069 0.84323925 -7.5512886 1.4697301 -3.1267416 -1.3825009 10.479299 -5.6831245 -10.202914 -2.4489877 0.43135503 5.466186 7.49066 -1.2187792 9.616124 2.3470554 2.4648232 0.8275333 0.858589 -1.6317569 6.102118 1.1368096 -8.093763 -2.4575248 -2.357331 12.948993 -6.793212 -0.6729871 5.2874665 9.612678 -1.0915015 2.9699068 6.6477985 -1.3816199 -2.147051 -7.9470625 -9.158108 -6.3090615 -0.5361227 0.7335477 -1.9442898 -1.0856435 0.5543676 -4.8218136 3.7017787 -0.74520063 5.5496078 -3.2401094 4.9472947 4.7088323 1.5185227 -4.057007 -1.6245475 -3.4716551 -4.0460124 -8.350109 7.24263 14.04575 13.861012 2.7713187 -7.97798 1.9685446 4.561413 -4.1132436 -1.9026321 1.6611241 -2.2253244 10.912822 -5.840388 -3.8997884 -6.851274 -1.4838227 1.710497 1.7581333 4.8737617 3.24828 -1.7448233 -8.489501 1.6115209 -5.835502 -8.654058 -9.941471 -1.8894144 8.879518 -0.90245885 1.7246407 -7.557383 1.5603281 2.5520904 -5.6341124 -1.9137696 -6.430303 -5.085603 9.744063 -5.001122 7.1259284 1.08007 0.56375533 9.0464325 2.6182258 -2.774733 -7.4378333 -4.982887 11.483775 -7.1161294 8.356543 7.8524227 0.92699105 4.8891587 7.967388 1.9498837 -12.500443 2.1332192 8.852022 2.0587783 -2.2356756 -7.1789885 4.9488215 11.777095 -4.809156 -2.8003342 -3.4272583 4.572474 16.520931 -9.003693 -5.3188653 4.649449 -9.960462 1.3975778 12.444962 -8.009266 -19.636911 2.1453235 -2.0769663 -1.1409996 6.6118736 2.8507514 -0.18322776 -10.454028 -1.7410762 -1.2674925 -9.326999 -2.4153545 10.159164 -7.0879545 14.673922 7.442604 -4.864723 -5.909247 -0.5409776 -1.3406187 11.046321 -1.6966357 3.6349115 -3.5707037 9.183059 3.2305589 -5.8761306 1.227819 11.216301 -0.8143891 -7.265329 -4.012082 5.0929184 -0.094391316 -11.957666 6.4018507 -1.9734746 0.3218074 12.188531 -1.321305 0.33023536 -3.1689951 -10.338017 -3.358376 2.4944828 -3.0993156 -0.851062 -3.220133 0.54842156 -15.136822 1.2073562 3.8884118 1.00843 4.0970206 2.3063085 -6.667269 12.358453 4.657822 -2.9914315 14.527263 4.205161 5.420075 7.479622 2.1689696 -2.061832 8.120068 -0.68349487 -6.1436605 1.7170867 -14.591674 -10.047511 -4.188521 -12.063505 1.1163203 11.992169 -6.2641134 2.5398264 -7.9163995 4.776174 15.891813 2.0944018 -4.0208716 -5.1920004 0.21749955 -5.4647627 0.8858061 2.6559684 -2.096927 1.8659648 -12.446737 -6.7327237 1.4969851 -2.6454766 -6.2398615 8.765973 0.19948798 -5.8719997 5.424366 2.240676 9.98703 7.9409966 -1.3466185 -7.5045786 0.8891536 4.527061 -6.004575 2.251729 -10.011582 0.19374093 -5.2411385 -10.052569 5.4646854 -13.39745 -0.17580493 -2.3084228 1.8787359 -1.3292472 7.1036806 3.0351887 -2.257394 0.63360727 14.45154 12.842603 -9.960555 6.664367 9.464007 1.9068854 -1.2743471 -12.599721 -11.670871 -7.0147057 10.464773 7.943806 -7.5593514 6.0123997 0.750061 6.521034 0.81716394 0.656712 -0.12559676 11.044237 -6.7476006 2.0512264 -7.476929 2.624978 3.4171045 1.4420254 6.1777024	Eltrombopag is a hydrazine in which each nitrogen atom is substituted, one by a 3'-carboxy-2-hydroxy[1,1'-biphenyl]-3-yl group and the other by a 1-(3,4-dimethylphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene group. A small molecule agonist of the c-mpl (TpoR) receptor (the physiological target of the hormone thrombopoietin), it has been developed as a medication for conditions that lead to thrombocytopenia (abnormally low platelet counts). It has a role as a thrombopoietin receptor agonist and a xenobiotic. It is a member of hydrazines, a member of pyrazoles and a member of benzoic acids.
6997338	0.53817034 3.2186065 -0.9156448 -2.5975413 -0.75126725 -2.7336488 -2.7698112 2.456822 -0.88907164 1.1085864 2.6219246 -2.1377885 0.2169183 2.8206065 0.9572794 -2.0502849 1.0559713 -0.35602444 -3.5187376 1.8917322 -2.0407424 -1.6464865 -0.45018044 -2.9412916 0.67329586 -0.7532045 0.08537295 2.5461724 -0.6633903 -3.4873495 -1.1195185 -1.705162 0.98333097 1.884428 0.25729328 2.995068 1.5936306 1.6533163 -0.299725 1.7803894 -1.7661364 1.9901186 2.3932655 -2.1970773 -1.6091254 -0.14724183 2.9819827 -1.3806359 -1.1009623 0.9916457 4.344086 -0.45569983 1.0663131 2.3912098 -0.51355827 -1.0958557 -0.57231337 -3.500658 -2.3686216 0.8154583 0.1732735 0.22357097 -0.79015565 -0.18707812 -1.5213305 1.9666293 -0.42596793 1.0258154 -0.5373979 0.8557769 0.43487525 1.8663884 -1.8266716 -1.2557774 -1.710562 -0.53428507 -2.5302906 0.9434754 2.516017 3.0318146 0.6281395 -2.2956138 1.079615 0.1853679 -1.2585715 -0.9817401 -0.10478067 -0.28871974 1.6059223 -0.43733934 -1.2678666 -1.6286521 -0.36069843 1.4563922 -0.43617442 1.1329857 0.884581 0.27958998 -3.4890144 -0.46072552 -1.282238 -2.8144548 -2.2900674 -1.1257032 1.3278362 -0.1314911 -0.25461644 -3.54255 0.9839703 0.31205323 -0.61174846 -1.7524047 -2.123716 -1.2976909 3.0934365 -1.11164 2.909789 0.3851028 0.45748487 1.8790383 1.1874887 -1.1234906 -2.1793234 -1.4891126 2.893521 -3.0151737 2.4895227 1.7850032 0.97301745 0.1582988 2.9678335 0.8664111 -4.122057 1.3306398 2.2067828 1.8185312 -0.08797166 -2.1098995 1.5803416 2.9375904 -0.24399778 -0.8114283 -1.8473736 1.5143455 4.9927278 -3.2974007 -0.14363196 1.3526096 -1.5317792 0.7226905 2.883695 -2.1360602 -5.605567 0.13664345 0.086779654 -0.4982232 1.5445355 -0.5217841 -0.07491733 -3.3655221 -1.244333 -0.38228172 -2.125074 -0.8371179 1.9521215 -2.6553528 4.3125386 2.1586602 -2.508332 -0.5806645 -0.17117617 -0.8797522 3.2651987 0.041732267 1.6273999 -1.8798635 2.364402 1.6826365 -1.0286317 -0.7863224 4.4644246 0.37696576 -2.4725215 -0.091331065 0.58978426 -0.40779313 -4.2063518 1.6716487 -1.051179 0.78043514 3.3519278 -0.15202907 -0.570062 -1.2088901 -3.531952 -1.4770362 0.8634998 -0.2733606 -0.7343441 -0.81287295 -1.3906903 -3.683433 0.119079165 2.54399 -0.07539034 0.24551661 1.4631848 -1.3858016 3.5714276 2.4128838 -1.1223291 2.6706655 0.5325434 1.3423787 2.6774478 -0.17644756 -2.4038773 0.7524364 0.38838315 -1.6092887 1.0438908 -2.4919865 -3.7052174 -0.8089224 -4.106371 -0.1272768 3.2972934 -0.60203874 -0.47674975 -2.047161 1.2081925 5.0036025 -0.23859155 -1.0966684 -0.8507005 -0.3160174 -1.0406775 -0.6908519 0.6554394 -0.044577688 0.83866674 -2.0457585 -1.6723821 0.21953645 -0.58693284 -2.5439258 2.0025592 1.3923001 -2.4972212 1.1377623 1.1766224 2.981126 1.4559422 -1.0406835 -1.8565257 0.3665162 1.7128102 -1.5281653 1.020513 -3.4217389 -0.20365456 -0.5556817 -2.4091308 0.96377087 -3.25248 -0.558691 -1.3437773 0.52808464 0.12726009 1.6761527 1.4261765 -0.06933856 2.0674882 4.374322 3.4788318 -3.070844 2.566619 2.162588 -0.69781965 -0.5238404 -2.9621606 -3.0310333 -2.2660446 2.409614 1.2911322 -1.334902 2.2262278 -0.2945718 1.5323589 -0.3397922 2.3636072 0.9402936 2.5958214 -2.0921907 0.34832627 -2.6818364 0.21934363 0.5829622 0.028342456 2.461391	O-toluate is a toluate that is the conjugate base of o-toluic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of an o-toluic acid.
44566786	5.996298 6.6091776 -1.8882616 -3.1340406 -8.499194 -7.1800027 -5.87956 -1.9934635 6.33962 10.048717 10.191536 -9.417945 -3.1441085 16.288904 3.5272863 1.0682074 15.092022 -4.1456714 -15.103068 5.6172423 -5.8471212 -16.870205 -10.120661 0.3396297 -11.223427 2.206377 -0.486541 19.914442 -0.76026314 -10.101913 2.628105 0.17000458 -3.2611165 8.242003 15.4282255 0.3394272 -2.818193 6.6065483 -8.539179 -0.57146215 -7.663857 6.111102 15.89842 -7.20824 -4.9515963 -3.7110605 1.6945647 0.62607425 -1.3939544 6.7580194 8.782643 -9.302981 6.73249 1.3348591 4.207853 9.531141 -0.34556198 9.184657 -2.708696 -1.3860254 9.556084 -8.73242 -3.742424 18.687641 -6.448086 -5.175129 5.7497416 7.184398 2.4185321 -6.0250373 -8.032126 3.0394475 -13.750231 -2.1994443 6.4788437 -5.2122917 -3.7450569 14.898677 6.2177596 8.718701 -3.6856856 -2.4648895 -1.7112087 10.564642 2.2420275 -7.0651145 5.436941 -5.4723287 16.732775 -5.9820237 3.7879221 -1.8643947 -4.1605563 2.2769275 -3.3399866 8.787938 2.6256783 6.222309 -7.0935726 -5.6896086 1.4017162 -13.166792 -8.91864 1.0324948 7.4670043 6.896313 -7.9504447 -12.582904 -5.650826 11.888496 -10.794147 3.4848647 1.7357304 -2.8694685 11.519359 -6.8531656 -0.10159769 -1.0458988 8.194215 11.297846 4.9458656 3.949227 -6.314603 -2.9139009 11.958695 -17.881098 14.180784 5.325078 -4.3253264 12.279813 4.3950853 2.178554 -14.711482 4.486637 14.816386 6.5028567 5.2468867 4.8907986 14.436466 12.997921 -9.071366 -0.14554535 -1.5802906 4.3944473 4.5846267 -11.0046625 -10.648042 6.773234 -6.2486386 -1.4994413 -4.9314675 -2.839628 -13.834741 3.670324 5.830191 -2.8515267 8.563186 6.831357 12.118137 -7.2405176 -8.127311 2.9385893 -8.672143 -6.1021895 -14.1860285 0.16222069 14.481415 5.7944846 -11.883201 -4.4167514 4.710865 10.386982 0.42827857 3.4459457 -4.5175195 -5.4202843 1.5885347 12.565757 -4.1905174 2.0151863 -5.0033937 5.845301 -10.922844 -0.6447369 6.2811804 -0.59779644 -7.5451784 4.9823995 2.2477758 2.28862 9.76584 8.606281 6.0318975 -8.10145 7.4639177 1.599294 10.806081 0.28101707 1.854585 5.0477424 2.7626975 1.817947 7.005433 13.102585 4.747598 6.247569 9.436314 -2.1771688 4.3952785 7.7111707 2.2020183 -2.0195444 -9.158776 -8.57408 2.372662 3.8091362 1.4082547 -2.5182173 1.8795346 3.2871072 4.961423 -7.6880493 -7.2179217 1.6755909 -2.8711133 -12.184864 -3.8038824 3.9938486 2.7703326 5.841299 3.0768845 3.0189238 3.8070273 -5.6324363 2.9421651 4.5418873 7.367398 -1.319294 -3.82369 -13.231395 -7.3117657 3.168215 -6.544742 4.3555827 -6.1879926 -3.0545027 -1.0551553 7.8509197 -3.583581 -8.769033 3.5847216 2.0115986 -5.720274 -0.08891371 0.35156792 9.950456 5.3762474 -4.8902164 2.7625887 2.324291 -9.342472 0.95994127 -7.5681295 2.5628405 -4.5303464 -5.0896544 3.2746716 -1.3866695 5.829603 -4.378618 2.297724 -2.652514 -2.9411936 12.919443 10.385493 0.4974035 -0.94531095 1.8301505 -2.5997052 -6.837998 -13.301092 -4.0661545 -1.3920251 2.4115388 1.859285 -8.825606 -12.66945 -0.12646395 12.400069 4.703237 7.073993 -2.761471 20.90786 3.250772 -6.6834097 -19.053453 1.3034655 -3.8384297 3.1037323 8.766703	Rubiarbonone C is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and an acetate ester.
152109	-1.701023 6.441451 3.9790263 0.043847505 0.5437268 -17.139078 1.6246042 -0.79571545 10.517639 3.4071314 -1.2444682 -5.0824695 -8.424275 7.046605 4.1481442 -1.9141626 4.551237 -6.852 -20.424805 9.3110285 -4.460404 -11.939309 -8.962675 -4.1756067 -7.7227283 2.277715 1.5369998 4.501811 1.5627033 -4.2602806 1.7422245 -0.9885858 2.932073 7.2066545 14.5987015 -0.36585492 -4.434297 7.755849 1.9709985 -0.04990931 -10.094048 2.302013 -1.6985228 1.2842063 -2.3490438 0.89578205 -0.640247 5.9637346 -0.88776684 17.341629 5.356454 -2.3460994 8.077423 0.19299094 11.88497 0.5248567 -3.5339458 7.6092253 -2.8910148 -1.7517587 3.3111024 -6.42259 0.54859537 4.423967 -4.498121 -0.8458127 2.787232 4.0432553 -1.9017819 -7.042772 0.9149926 4.126642 -6.4607606 3.6992161 0.92276865 -5.5320797 -12.579142 9.675127 -1.3546339 1.2413392 -5.757953 -6.168562 -4.183556 1.8955828 3.6495411 -0.8643476 8.3317175 2.1137292 5.782278 -3.000284 -0.28895396 -1.1467739 -0.6404792 1.5763276 -0.43349332 -4.4102387 6.8215966 3.3911529 -0.22500448 -2.9587874 7.335267 -0.39177305 -11.377615 -0.15808362 8.469771 3.7748294 0.0046166927 3.1426895 1.8694167 2.4217937 -5.7269173 5.3389425 4.8231473 -2.585967 12.084044 -8.295467 -3.939174 3.6880038 8.614707 6.6527953 8.144565 2.4758828 -10.431191 -3.0914416 4.1344676 -15.417518 11.907014 6.3769217 -10.594183 6.335777 -0.56377923 3.4490213 -8.74215 12.105325 17.951794 3.9399486 5.1849966 -2.7117043 11.867684 10.9213915 -7.225824 0.6274146 4.2338505 2.9914412 18.178373 -4.7221293 -7.2414546 12.5050125 -10.555674 2.2617521 8.380505 3.1322417 -8.042366 2.7388835 -0.36048096 5.4411435 15.320283 7.782778 15.568106 -3.7231565 -14.120754 1.3276169 -6.4682207 -0.69462436 4.6394563 -1.9638433 23.770262 5.3943377 -7.6469665 -0.3308047 6.34661 9.177767 6.751311 -2.531041 -2.5434997 1.5758617 9.614804 9.328822 -1.9595336 -0.23483454 -9.3726635 1.7344899 -8.35045 -0.29882646 0.8678124 -3.6722097 3.9441316 -7.5458326 2.452748 -1.358329 5.480621 4.485745 1.5551091 5.8167224 0.36039573 7.023815 1.2980864 1.096827 1.4828604 1.5020586 1.73434 -0.69657207 4.600049 10.33346 4.707575 -0.80504835 -2.6050603 0.41381145 0.15227598 7.0120735 2.2120364 -1.2849001 -6.875577 -3.0732903 -4.70624 6.422377 -1.6704473 0.87972814 4.2804623 -6.3152375 -2.2126968 -2.333713 0.2116657 8.268637 -2.877812 -8.820699 -7.8225603 1.5964892 4.534826 2.6707485 0.91417634 1.9342321 2.9497917 2.7416382 -2.8670764 0.35407656 9.595621 -0.3577093 -10.9333515 -4.861166 -4.0086594 -2.3600078 -1.5063092 -0.73356336 7.456781 2.5875518 0.90659964 -5.6314163 -1.9047815 -1.7707977 2.7140553 2.797403 -6.160923 4.8424735 6.7690454 7.316734 -0.25629258 -12.374178 -6.167197 3.4098482 -6.7199664 -5.118629 2.6092381 0.056422662 1.3129926 -3.5139 6.527069 3.4659085 7.3861184 -0.7616864 0.8222878 1.0412396 0.07725111 0.3658433 12.836651 12.810394 -0.45374638 -5.7179894 5.6334615 5.1078897 1.3326108 -3.0994263 1.2280666 -0.58584666 8.282788 -7.378695 -5.236898 -3.9954078 10.163039 3.6362581 2.6352985 -4.35616 14.487496 -0.75840086 3.5260537 -11.596282 -1.1631761 -3.2518506 6.7259774 3.2058125	Mannobiose is a glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has a role as a plant metabolite.
170748	-0.4291142 1.6165224 -0.6266246 -2.2209096 -1.1921397 -2.4174953 -0.3688411 1.4516313 -1.1788666 0.7016944 0.66356415 -3.5753229 -0.24618539 0.16508633 -0.58258563 -1.2146821 0.18953668 -0.46743327 -3.7342842 1.1210978 -2.1942625 -2.575463 -0.85437953 -3.4130907 -1.1561329 1.0849193 0.7635843 2.758041 -1.6601214 -2.6734014 -0.1936851 -1.4968426 -0.19699042 3.0113063 2.0959897 2.5804486 -1.1563307 3.0753183 -0.86934465 2.6865199 -1.3157754 -0.7666682 -0.30421907 -1.1250995 -3.545158 0.18908449 -0.09965159 1.0411544 -0.21263692 2.7141001 1.9152831 0.85879934 1.3922846 2.1763 1.1820803 -0.35942492 1.260552 0.05900596 0.3140202 -1.6113572 -0.24423796 -3.774173 1.8822465 3.78163 -0.45342395 0.27790508 1.6744958 0.19621526 0.59311587 -0.1339404 0.94067514 2.0437036 -2.4091814 0.67513496 -1.235566 -0.93061435 -1.3574075 1.5939786 0.8003109 1.6301228 -1.9775832 -1.172781 -0.3084768 2.0315788 1.1445184 -1.8474884 0.4095732 1.4495097 3.5338356 -1.1206965 -0.7167303 0.586642 0.8685439 0.57321334 0.18550947 1.2092493 0.017491698 -0.08641559 -0.33836582 0.8128002 1.3300267 -0.107029825 -2.1891775 -1.7319229 -1.2601727 0.6525867 -1.7074261 0.9685789 -0.15515399 1.7941903 -1.4863828 -0.67600656 -2.688223 -0.5685711 -0.25492203 -0.68022925 -0.06822282 1.8759475 0.6849537 2.6847203 1.5351435 1.2991796 -1.9440534 -0.036793903 -0.03737008 -2.5233853 2.5679352 3.3288531 -1.4382423 0.5809797 3.2809315 -0.7243062 -2.2523375 0.65545344 2.0999296 -0.76515776 -0.18858108 1.01006 5.6660137 0.019782156 -1.9079078 0.066011816 -0.59555805 2.4081244 3.1837366 -5.043493 -1.5738807 1.9952831 -1.973809 0.9181613 0.27631962 -1.0573982 -4.057017 1.726231 -0.07520298 0.28022608 2.6043866 3.0133822 3.6002178 -0.81136954 -3.6432118 0.8106932 -0.7925894 -2.4765797 0.8858126 -0.97933364 3.3248966 1.8749056 -1.3426737 1.2467188 0.28690138 2.7275465 0.50843406 0.3449904 -1.128981 -0.5665592 4.2021646 2.7458842 -3.0477211 -3.7320437 1.0547152 -0.88397896 -2.6254575 1.1634281 2.606019 1.5853288 -1.6504819 0.78087306 1.3032752 2.7901742 2.1304302 3.6477356 -0.07248905 -1.1843033 -0.19984832 0.32894105 1.7502446 1.9678618 1.19943 -0.24306354 -1.9272947 0.53177655 1.0317371 2.2866657 -0.13335256 -1.5884856 0.77355635 0.03461718 1.1880264 0.8679025 0.5789802 0.28739375 0.018277965 -1.8912349 1.2038093 -0.21573333 -2.3279424 -0.5714728 2.6871395 -0.70620394 -0.9607986 1.61484 -1.6183668 2.3705442 -4.7242827 0.31118762 -1.16175 2.0916293 -2.1049123 1.7791446 0.7366938 0.92223465 -1.9041522 -1.7011378 1.2160202 -0.30447316 2.5349207 0.09352217 -1.5711206 -0.8356 -0.7506741 0.48166254 0.36581847 -0.107399315 1.91446 -0.7731024 -0.4078127 -0.5478416 -1.8742976 0.3521931 2.8218362 0.22396807 -1.0074271 1.3648045 -0.13142584 -0.9378138 2.7876582 -1.1983756 -1.0338765 -0.38862962 0.7998736 -2.2073622 -0.46437404 -0.3391077 0.63243806 1.2598147 1.7418423 -1.4742427 1.9299754 -1.7370234 -0.67894566 -0.62908566 0.7428988 1.2579557 2.2324064 2.227409 -0.72373986 -0.6037878 -0.057123154 -1.296145 -2.687022 0.72125006 0.63431 0.048758224 2.646112 -0.123566024 -0.748677 0.14070337 2.5388656 0.80486584 3.259494 -0.046114475 2.857828 -1.985739 -0.6878793 -3.828358 0.36212167 0.012425743 2.0664408 1.8865865	5-hydroxyhexanoic acid is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.
53477608	-0.4169978 24.238073 3.0564342 -37.373077 -0.6006258 -44.422573 -8.21475 18.0977 -14.595678 8.07214 16.58102 -31.38261 -2.013066 -11.093696 -5.1892576 -20.912546 3.791578 -5.0329833 -39.720432 23.411346 -33.461983 -28.580126 -20.749695 -36.3796 -17.966251 15.466628 23.913452 23.6045 -16.299742 -31.90006 1.8388634 -16.838629 1.7310798 32.654003 22.93354 19.377485 -3.6940424 25.909365 1.3553917 36.701656 -19.238836 -4.4512143 -3.9754872 -2.426853 -41.94743 -2.0654464 0.31639606 11.831588 -12.749517 34.378685 27.74053 10.958668 8.403583 18.551136 24.491592 -5.111641 17.806648 9.064864 -5.5017614 -13.813521 0.05605812 -19.655779 26.748928 21.1691 -20.242405 15.82423 20.049253 11.350943 2.3233025 0.52197456 4.533097 26.898186 -33.564487 5.8367186 -15.686253 -4.5549626 -26.011518 7.185082 6.0217633 27.589386 -37.036076 -24.598352 -13.847821 28.543182 23.00454 -19.493906 4.566064 16.956718 33.642944 -4.8745646 -3.2292385 0.035632953 -4.284541 21.287367 -3.6631892 5.046995 5.0648804 -3.9064374 -16.91747 8.658236 15.654654 6.977679 -25.93909 -17.823164 4.199149 -8.119489 -15.242314 -2.1244779 -2.9752822 30.471863 -29.318403 -14.304697 -24.351755 5.475312 16.79842 -17.411272 2.8167777 23.359365 12.804407 30.90951 20.027533 -0.7565223 -24.021515 -2.3963144 20.721313 -42.20147 47.11144 44.764675 -10.196653 17.226072 42.399765 3.820521 -29.94523 34.3324 35.974052 -8.871083 -6.784381 -4.9891505 57.33532 5.5997043 -8.179088 -12.386998 12.943755 30.181856 44.164227 -47.106556 -12.732183 30.933027 -33.751514 1.9009689 16.742 -3.747394 -23.690907 13.260963 -6.251698 0.57150245 36.389626 23.186186 39.356552 -18.733059 -48.524563 1.856077 -21.381662 -27.477053 12.921639 -28.321455 56.37659 19.671343 -26.255835 2.281733 -9.947478 24.018518 13.908015 4.0730495 -2.8596482 -15.196517 49.00545 42.76261 -45.907722 -48.443214 23.306429 -4.5987744 -26.221344 17.384836 27.189123 14.134313 -9.678017 1.3911406 14.598102 26.058023 35.089676 28.884779 8.42375 -17.662313 -12.843236 7.0633316 17.37739 16.51291 9.783874 -5.2201314 -16.381376 -15.694572 12.578169 26.932537 -1.2075351 -11.057418 17.968775 14.725709 17.759562 23.009552 8.006253 2.560949 1.6061465 -11.104143 11.30072 16.812561 -31.952227 -6.2444625 16.325478 -0.5873089 5.035626 11.683264 -20.79139 14.4934845 -40.72398 0.9191608 -13.255957 12.888109 -26.39824 21.174896 -1.0408784 8.628873 -30.283108 -14.567376 13.043951 11.701324 25.556458 -0.9552314 -10.808125 0.24622938 10.615166 0.5260696 -6.126681 -5.2005734 12.680805 -14.834556 -2.081329 -8.119022 -23.502728 11.790889 37.58919 15.37032 -2.6472943 16.17258 -9.798249 4.365211 33.36501 -20.245062 3.1964734 -8.102412 3.6904492 -28.40213 -7.4184093 0.67710733 6.986241 1.9835528 15.827037 16.699644 31.783197 -15.578922 -10.461155 1.5867076 13.46622 18.889898 38.815334 0.5996349 -7.805607 -1.8371484 -7.5766735 -3.422188 -24.59879 0.37171 -1.3561054 9.973474 33.808918 -4.160077 -1.3251251 1.5378203 23.066938 -7.3796577 42.85344 -9.2970495 33.104076 -13.970982 -5.275063 -39.120365 6.681955 -0.4689793 20.584305 17.51913	IlePsi[(E)-CH=CH]Ala-Gly-Phe-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus.
4431	-0.21540771 9.056514 -3.7321243 -3.8848417 -0.37110832 -5.2105412 -12.233823 4.226865 -6.138405 2.7366023 7.6126513 -9.27761 -2.0108585 11.838006 1.2452202 -2.8213704 6.182252 5.2171264 -8.920072 5.169694 -4.731772 2.7068112 -4.924698 -9.793549 0.52124715 -1.501447 -1.3660613 11.238284 -5.1672297 -5.531788 -0.5803672 -0.84554064 1.3335259 4.709922 1.0833664 3.7604284 2.5188289 3.9051483 -2.9787507 -1.9227809 -3.6458826 -0.85344684 5.109349 -3.5973775 -3.6961389 -2.6535652 7.5149918 -6.8111854 0.37099534 -0.893679 8.547234 -0.12873843 3.2063048 1.4230485 -7.080065 -1.2260275 -4.0949397 -6.2746983 -6.490095 -1.8865957 0.84041864 -0.4784073 -3.7708323 5.261956 -1.0772269 2.2725947 -2.1553698 -0.52270865 -1.5494132 5.5323706 0.79964364 0.093508676 -0.6963781 0.6416055 -0.951949 -3.4856012 -1.1048367 12.550926 9.816321 11.117673 -1.7760555 -6.66114 1.7995367 4.9331107 -0.3003841 -4.5971127 2.7455573 -2.1719313 14.836375 -6.9346604 -1.6891503 -5.295609 -0.8175469 -0.058601454 -3.1879985 5.181097 -4.5087576 -0.75510144 -5.3613615 4.393742 -4.215487 -5.6143956 -8.026462 -1.5804919 1.8257194 4.3089843 1.2252728 -6.167764 -0.18757087 5.6808352 -2.626735 -3.7268872 -5.9603047 -2.9915812 11.222431 -4.9913487 0.42583346 2.4651606 3.2448974 7.5607357 1.2869375 -1.119865 -7.502687 2.0798311 8.769258 -10.434452 9.232157 8.811736 2.655176 4.7409363 7.5127964 -2.4774392 -12.312463 5.4416366 10.66745 3.4355764 0.7627565 -1.6561406 1.5271758 6.617864 -4.543432 0.5186188 1.8969228 5.103083 11.869426 -5.2208 -6.388112 6.8344407 -5.606612 1.3309287 10.921508 -6.339173 -10.376236 1.5009298 -3.613005 0.12342197 3.4704118 1.3809744 4.189202 -6.253516 -3.4654467 -1.4226393 -12.711466 -3.4644065 4.9754367 -6.3661776 14.417507 6.18781 -3.7995245 -3.2563992 -0.3185718 -1.6322428 7.77296 -2.586152 4.1069703 -3.5405087 3.908807 2.6795847 -10.40185 0.5660698 8.992391 1.2556558 -6.306885 -1.6514678 4.6485434 0.09389588 -5.269051 6.8283 -2.4940252 2.489188 8.269862 -2.311997 2.5885365 -2.0255945 -7.476974 -1.66786 1.2551992 -1.825854 0.5571242 2.3331838 4.5457907 -9.858696 0.5082203 2.188225 3.931297 3.9046957 2.8470862 -5.7203584 4.8625574 3.7162893 0.85228753 6.191474 3.6342864 3.001424 6.8641615 -1.0907305 -0.8111496 -0.57944715 -3.8505282 -1.4240532 6.3700185 -11.194772 -7.1370173 -6.519583 -10.777412 -2.084224 5.5075364 -5.3094916 0.7806772 -2.3266792 0.6529452 7.0742216 3.3330116 -1.938586 -1.2601823 0.2529017 -1.9552253 1.4474382 0.9545631 -2.422066 -0.82476544 -11.759223 -9.125715 -0.69326067 -2.5605392 -3.2696903 6.0213356 1.1064264 -7.5719523 3.70544 8.484971 7.731235 8.952364 -2.4528298 -5.9977875 -0.3245253 4.6395655 -6.9835253 -0.84670883 -9.954333 -1.5102162 -4.693378 -8.211742 5.4317346 -5.9111724 -2.3435473 -4.373295 -0.16162725 2.1077256 5.407876 0.9415296 -3.900824 -0.42584825 9.718752 13.354679 -3.074343 -0.5629606 1.6994708 -3.6044645 -3.818874 -12.660954 -7.5102615 -8.426026 5.316773 5.672651 -2.587413 4.559414 -0.6375187 5.187599 0.66172534 0.5676621 0.71091163 12.006695 -4.812189 4.4282346 -6.934101 2.4464753 -0.13255125 0.90135765 6.3813643	NAN 190 is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and a member of phthalimides. It is a conjugate base of a NAN 190(1+).
71768114	4.102131 11.483025 5.5051136 -14.241282 4.8663874 -20.044197 -6.3387156 10.982454 -5.875604 8.476337 13.424359 -17.300634 -2.4622502 -1.8246543 1.4176342 -10.443512 -1.9443228 7.1553392 -29.490631 4.8285637 -15.406231 -13.800389 -4.0741563 -27.109457 -9.470607 14.974627 2.8249354 18.001833 -12.90068 -11.488685 2.283088 -10.833769 -1.4854242 16.025047 19.984947 12.154524 -12.166731 30.156775 -5.025382 12.016107 -8.350407 -16.827826 -0.73969686 -0.939949 -20.0709 -0.5730405 -3.5124497 7.599291 -3.518793 22.245619 16.649395 7.426259 17.18462 11.589282 14.061868 -11.857045 0.00022485852 2.7403271 -0.9829048 -8.207842 -1.1118283 -23.428246 2.3530674 24.457338 7.837485 0.91732824 1.0720624 -1.0716867 6.0033116 -7.76289 0.37101346 -3.0905457 -11.042715 12.293531 -5.2082267 -2.068573 -10.6791725 16.959496 3.2051516 6.165053 -15.90052 -6.9259367 -0.42768365 15.201299 5.708616 -2.1856587 7.721378 7.6816015 26.649574 -12.102572 5.3106027 11.635138 8.139875 -1.3649404 1.1127071 -3.4402094 8.410661 0.35684654 8.5254345 14.739869 11.768939 9.724831 -15.684451 -0.53890634 -10.903918 11.10373 1.6009345 2.879295 8.281575 18.087267 -16.042334 12.507345 -12.528803 -5.3017435 9.583633 -4.984247 -6.523692 10.17842 15.296409 23.822878 27.963654 8.706222 -18.751627 -4.2809434 12.332588 -36.02504 20.866253 22.636 -2.6914685 15.313303 21.586554 -12.356911 -10.416739 14.813738 20.615355 -4.2037787 13.332331 1.9933659 29.983973 4.0853214 -16.886753 2.3631568 3.730964 10.404527 31.942448 -30.213247 -13.529765 27.751957 -20.296064 2.1315155 11.317301 -0.7454424 -13.603829 5.3170123 -10.378711 9.880042 17.014029 22.662266 34.92954 -2.5224657 -25.383919 5.5816317 -14.826698 -12.648038 17.87787 1.3063391 22.737738 18.834229 -13.768968 13.302437 12.209591 22.70069 0.7771156 -0.7857959 -6.7428308 -0.2639231 32.81516 17.017021 -24.522469 -26.720276 -2.5113184 7.7349725 -14.137822 3.622796 14.775779 8.969941 -1.9371817 -2.4291077 12.575923 17.457651 8.482292 27.30558 -3.9470725 1.8338337 -1.0136057 4.4352965 3.8434196 13.454353 10.725962 2.8653665 -12.38474 -5.3617573 10.8519745 13.223147 6.749757 -14.170235 -0.5404393 0.96163696 1.332784 5.684106 -8.470061 -3.3186195 5.8526416 -18.97534 -1.5797076 2.2675292 -13.4126 -4.8085318 16.230913 -10.386648 -8.607999 10.501406 -10.401459 12.490473 -34.360546 -0.99168295 -13.485241 2.3661993 -9.693474 17.526863 -0.30558622 6.3432465 -8.542332 -6.814926 1.4140027 -0.17546922 26.229326 0.93380153 -15.942856 -1.3670087 -2.445812 -8.7737875 6.650794 -6.575927 10.572501 9.614618 6.641593 -9.71224 -9.06381 14.506859 11.736546 0.9255802 -3.0859075 6.9310427 4.3279543 -3.7217376 11.994971 -20.177805 -15.751225 -7.0827227 1.7023711 -13.580223 0.3779926 -8.18653 11.405122 -4.252358 4.7734456 -8.190278 18.47718 -5.660682 -9.395393 -8.077243 1.5664313 7.3727293 10.021732 26.904472 -6.9485965 -10.306023 18.931059 -6.205075 -10.42421 -3.0362115 -6.1066527 -1.2816782 24.838877 3.2674885 1.6955159 -3.1885018 19.410519 13.362959 20.044792 1.6450107 20.552101 -2.205685 8.762153 -18.728651 8.060162 -1.9924808 13.0186825 10.7009735	1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-) is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine.
66320	-0.21459965 -0.28394815 -0.2025033 -0.02570571 -0.23152661 -3.5818539 -0.9616833 1.4707252 0.6701299 1.755477 3.5072696 -2.0547893 -1.7304163 0.9115 1.778084 -2.9158046 -1.2429503 -0.78322667 -3.2338421 1.1619563 -3.5662932 -1.3271149 -0.7391558 -0.61608356 0.079284824 -1.1525457 -0.02273354 0.2676604 -3.0996754 -0.3285145 -1.9753455 -1.3253409 -0.52305245 1.9783734 0.049925342 1.1350027 -1.5202069 1.2781557 -1.0516258 -0.28404635 -0.5266023 -0.9883411 0.87527835 1.5422691 -0.96339154 1.2404265 2.95729 -1.6727276 -2.656688 1.1896305 1.881486 0.50528955 2.8315823 2.4574842 -0.775381 2.0413165 -1.896554 0.36667162 -1.7724643 -1.1139699 2.230979 -0.06388697 -0.8082652 -1.6141752 -1.8891195 0.4374143 1.5486137 1.3087837 0.2450173 0.26052412 1.3903403 -1.8225529 -0.501381 -1.0474386 -1.6653272 -2.4399831 -1.9808795 1.5880077 3.2720327 2.6375337 0.99325883 -2.0125341 -2.3543582 0.66498387 -0.29700422 -0.74142975 -2.0828567 2.2777882 1.6883643 1.3451813 0.09263036 0.01518783 -3.0688584 0.79819417 -1.117164 1.364366 4.1548166 -1.2433245 -0.8699397 1.6992316 -2.0198243 0.3172406 -2.5263314 1.1754752 0.15984944 -0.5450902 -1.0707113 -1.5060012 1.3285862 -0.27196833 -5.230529 0.6061091 1.5341631 -0.90927863 2.0949156 1.2290938 0.24930932 -0.9165982 -0.84650314 3.418074 3.146907 -0.7837661 -2.7133994 -2.8682094 1.119874 -0.18993649 2.2379935 -0.9882493 0.8725354 1.0631201 0.45696008 -1.0596554 0.16138622 1.0472859 0.18595734 -0.18011637 4.041419 -1.8519403 1.0336281 1.2393357 -1.952302 -0.32311708 -0.119962975 -0.25337934 3.5876257 1.0728095 -1.4889956 2.380991 1.1760982 -1.0402777 1.6257054 -1.9784714 0.62711823 -2.409136 0.5182366 0.29019156 1.2589246 -1.1590286 -0.25208864 1.2342899 0.013316177 0.38738608 -2.464872 1.9628808 1.1041205 -2.2184875 1.3324231 -0.1774405 -2.261536 -0.70886695 2.6131372 1.1846737 1.6204948 -0.3486596 -0.0024335347 0.82261264 2.756359 3.5159774 0.7828693 -0.61773455 -0.47597855 3.3941147 -1.2102464 -0.43878394 -0.36592287 0.8054363 0.043617412 1.6920552 1.4555837 0.43718284 1.937316 3.1426227 1.4094567 1.9143898 -2.5678062 -1.6150115 2.5755796 0.32135412 -1.1520514 -0.5648876 -1.8257192 -4.1894417 3.2837827 3.6799417 0.39858797 1.1216274 0.11628511 0.9292481 1.7179909 3.1038015 -2.5834746 0.33795595 -1.4243367 1.0513955 1.1767583 -1.0182858 0.5739902 -1.1356537 -1.8491547 -0.19903946 -1.1091392 -1.2341536 -1.8464522 0.7551136 0.13593142 -3.0619228 1.6811223 0.50916064 1.3649157 -0.039529726 0.07095495 2.9395807 -0.04068786 2.1250575 0.24855247 -0.32821226 0.771517 -0.25823092 -0.56241167 -0.72454053 1.2442553 -1.8710984 -1.2716064 0.112215444 -0.28854173 0.8654673 3.378948 -0.1586616 -0.78282696 -0.27367744 -0.2857509 1.6012713 1.3787558 0.04989173 -2.4029715 -0.38448018 0.088707164 -1.5189501 1.3611356 -0.8275031 1.469425 -1.0200602 1.4466087 1.346001 -0.42069316 -1.6516737 -0.33670095 2.094917 0.7619568 2.4075632 1.6238241 -0.936599 1.0893979 4.7100015 3.428257 -0.21988997 2.5044389 -0.78087014 1.142256 -1.2000605 -1.6539359 -1.5202732 -2.5137196 1.5987016 4.755348 -3.1103582 2.0806708 -0.33094501 2.6086516 1.1272944 4.9706273 -1.2642252 2.5164397 -1.0793667 -0.15412259 -1.3880765 -1.4216146 0.7447157 3.5409875 0.6189668	Lithium sulfate is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).
10062744	-10.1524105 12.211505 7.4948187 -3.6151476 0.8978952 -42.285477 6.3613524 -0.50544107 24.401215 12.018055 1.9332749 -9.627709 -18.435284 6.3262534 10.4354515 -7.1942706 11.260375 -22.141512 -48.14962 24.1409 -12.928024 -35.669113 -26.328423 -12.038298 -16.199142 2.9650562 9.624018 14.632797 2.4701722 -15.914549 6.6109915 -6.6989765 6.43812 19.998789 33.346508 3.3982677 -12.17722 23.558956 7.631033 2.0479765 -20.545126 12.232304 -3.043984 2.0631268 -8.208886 -1.2624096 -1.9810109 17.404848 -3.5422337 46.51419 17.74306 -7.3549337 23.811588 7.8995514 35.196205 -1.7446781 -7.4229336 24.093382 -7.970095 -7.1500397 12.397058 -15.099616 5.8465457 11.151379 -16.779182 3.257105 13.745944 7.16579 0.15305458 -13.909604 2.5498643 10.18452 -29.313591 7.332673 -3.2171855 -15.2148695 -41.172527 21.607637 0.91610205 5.6511316 -26.119146 -16.798773 -14.751154 8.238307 15.370985 -8.483056 18.639202 6.516814 20.82845 -5.539932 -4.503387 2.7705302 0.01642929 14.077144 -6.9914174 -8.752375 20.842886 4.692075 -0.92391616 -8.215631 23.236444 -1.9240597 -31.536083 -2.7087972 16.970816 6.4113264 -7.581808 0.46391672 3.6413903 16.248165 -18.623281 12.412767 3.678242 -2.6103694 31.40194 -21.441595 -7.997638 15.054386 21.248875 19.595299 18.549425 8.040621 -22.539568 -8.287716 19.261429 -41.75149 39.7022 19.836872 -25.591743 20.079742 2.108686 13.380762 -33.329517 41.79981 44.581345 7.72647 7.975963 -8.266669 41.851624 31.048437 -16.668274 -2.5451648 6.3414803 13.5764 49.22936 -23.237509 -15.417286 38.74207 -28.369354 3.0866754 15.525266 9.524834 -23.041735 11.723534 3.1585855 8.607172 41.092148 23.678076 46.981354 -9.676657 -44.502514 0.06846139 -23.19796 -2.6588657 13.881608 -7.363789 58.753887 19.923458 -29.652649 1.1009651 17.564814 25.288471 20.203789 -2.808038 -7.837528 -2.480547 35.2289 34.257725 -9.325275 -8.884847 -21.180805 4.794001 -21.310244 2.9955323 2.3845007 -6.166672 2.4852338 -15.563929 9.5412 0.116090834 16.77049 11.262819 7.3390393 13.475901 1.7597435 14.841702 5.832674 2.9096727 6.014546 6.3390756 -1.4217658 -5.932631 11.50574 31.189423 9.438477 -2.5328329 -0.84721285 1.7628318 -0.99952626 16.306787 3.6228046 -6.8132553 -13.680445 -7.911238 -9.628987 20.24629 -7.4774075 -1.6382058 11.53873 -9.643105 -3.472723 4.5761647 -6.354885 22.039839 -11.1545925 -18.113543 -20.74819 11.139968 5.7482634 15.688796 -2.7780867 5.511365 1.6982169 0.21316385 -3.0431457 5.300471 19.888859 -3.0696917 -32.133976 -14.070161 -3.2278626 1.4817235 1.1740186 -9.942861 16.668428 3.8621304 4.8981953 -14.988164 -8.14418 -3.3842158 9.295438 7.998962 -12.312555 12.119125 10.241641 15.926879 2.0351758 -30.845793 -11.832506 6.8395844 -12.093451 -16.820017 4.1811585 -5.554442 4.493411 -8.269508 14.157508 16.780325 26.299665 -8.502298 2.792985 0.22397485 6.081962 5.1457963 32.599243 28.398846 -6.329032 -14.484019 17.702654 16.231144 -3.70763 -2.2338774 8.383906 2.5808046 22.416197 -20.924694 -11.157846 -5.212092 26.947449 6.427147 18.405903 -16.147976 38.586994 -5.4627266 9.432618 -37.86859 -7.5353336 -6.5946655 20.405598 9.667754	Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino pentasaccharide consisting of three 2-acetamido-beta-D-glucopyranose residues, a 2-acetamido-alpha-D-glucopyranose residue and a further 2-acetamido-beta-D-glucopyranose residue joined in sequence by (1->4) glycosidic linkages. It is an amino pentasaccharide and a member of acetamides.
5460179	-0.0011061914 1.1180885 0.5786124 -1.4967088 -2.3100326 -2.6505105 -0.009287372 0.516319 -0.32806733 0.31123337 1.4197073 -1.7135181 -0.041977413 -0.14077847 -0.8952564 -0.7726006 -1.2844126 -0.6717664 -2.023486 0.9326062 -2.7814374 -2.3610837 -1.3159356 -1.941369 -1.3331823 0.36898005 0.75815684 1.2101266 -0.58416814 -1.855079 -0.30407536 -2.2211869 -0.46944764 1.5787154 1.7457607 1.2698666 -0.45089358 0.98523754 -0.49420267 2.6966991 -1.1260232 -0.18702519 -0.16212264 -0.27628958 -1.1731582 0.39582297 0.48890865 0.5766943 -0.7523397 1.3361988 2.6284792 0.26001137 0.5863285 1.287228 1.4459872 0.2952351 1.4828197 0.21860048 -0.62960315 -0.32502425 -0.012112662 -1.258586 0.73554194 1.4131455 -0.9445371 0.71083367 1.7117159 0.34504008 0.022723041 -0.28480104 0.6064423 2.0613966 -2.0933082 -1.0079321 -1.6466489 -0.7010397 -1.5249413 -0.068877496 -0.16011083 1.4254526 -1.196344 -1.3585604 -0.6193867 0.5137212 0.8557213 -1.7456299 -0.22068813 1.5146809 0.85986316 0.4797687 -0.96244526 -0.37182045 -0.7979815 0.7817292 -0.9027213 1.6827879 0.5772991 0.14851649 -1.4006522 -0.17320357 1.091742 -0.76856387 -1.1935276 -1.2065767 -0.42456007 -0.9474116 -1.0770378 -0.059673168 -0.5070635 0.55930495 -0.43489137 -1.8498678 -1.1776896 0.065105684 1.1545519 -0.32823202 0.39371124 0.394773 1.0984693 0.69206965 0.9881021 -0.19459713 -1.2164594 -0.33569843 0.10307293 -1.0916871 2.178639 2.5458376 -0.2851156 -0.06028901 1.9042574 0.12456508 -2.2835228 0.62391454 1.3622652 0.2450247 0.01727499 -0.13338539 3.006342 -0.13785371 -0.5592765 -0.17564985 -0.7320731 1.5828456 2.2164433 -2.309711 -0.17959814 0.8870321 0.21065438 0.2706712 -0.49936032 -0.02947779 -2.610552 0.046987295 0.93635225 -0.33306313 1.6482363 0.58040416 1.0002334 -0.54788727 -1.8386178 0.6890686 0.11808175 -1.967574 0.032976564 -1.7974194 2.2543979 0.8143736 -1.3429003 0.55245453 -0.3600564 1.9661286 0.25910038 0.17595148 -0.31523293 -0.77699465 1.755733 2.251398 -0.54764456 -2.6125076 1.1866727 -0.14500523 -1.7942669 1.0397513 0.23193468 -0.48493937 -1.1789567 0.9371642 0.8054652 1.3865842 1.6646738 2.3272839 0.65505826 -0.81420004 -0.7110472 0.17188539 1.1473511 0.821173 -0.13934758 -0.6008918 -1.3592227 0.50404173 0.85351825 1.7710325 -0.35794973 -0.24971503 1.0798016 0.2809596 1.2166352 0.889872 0.5269488 -1.031615 -0.487262 0.4582582 0.7754632 0.66981447 -1.4774852 -0.44765314 0.6286348 0.3294953 0.01615072 0.23036045 -0.92269456 0.8092423 -2.5973582 -0.41861942 -0.12503377 0.70867515 -1.6459837 0.94932795 0.3706726 1.6849556 -1.186415 -0.6327427 1.5071712 -0.85129786 1.0341494 -0.68485844 -0.46123877 -0.30859727 0.51743674 0.61970073 0.048029512 -0.41362882 1.552743 -0.71835375 -0.57705444 0.70568997 -1.046391 -0.07330847 1.9315125 0.88571805 -0.5513077 1.3941531 -0.7568728 -0.18349746 1.2046934 -0.9360366 0.5160877 0.3327942 0.7331743 -0.8005164 -0.1783202 0.11484321 -0.44408828 1.0682676 0.83018523 0.12814245 1.8624463 -1.0437065 0.45204222 -0.18002355 0.61178356 1.6868424 2.2188468 0.186151 1.2493912 -0.5198031 -0.83231074 -0.6108402 -1.270675 -0.07870221 -0.9973647 0.42679644 2.105279 -0.28833932 -0.2138944 0.17832886 1.0428925 0.13388523 3.2430255 0.16699296 2.015909 -2.5224948 -0.9430989 -2.1782045 -1.4275092 -0.17140624 1.6248108 0.5919029	(R)-lactate is an optically active form of lactate having (R)-configuration. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-lactic acid. It is an enantiomer of a (S)-lactate.
6443119	6.6394453 9.743028 4.557141 -12.595865 8.066609 -9.032856 -5.1644316 10.441278 -9.777327 7.3738832 15.042522 -14.972926 3.523034 -0.51109636 -1.7614264 -9.345034 -3.326456 11.270271 -21.73959 0.0049743727 -10.126395 -8.565362 -0.5667297 -22.571497 -8.96149 15.118804 -1.0630696 20.22385 -12.046787 -12.735236 0.96918607 -9.668153 -3.7973778 10.675077 16.307775 12.402284 -8.460814 30.099749 -4.1601133 11.48098 -5.9634943 -16.842382 -4.202881 -7.0041347 -21.337896 1.8256993 -0.27587852 3.2519834 -0.92697287 8.703536 16.650145 4.591316 13.55903 7.465757 11.730821 -16.184769 2.0692682 -3.2483582 -2.0218914 -9.028771 -2.2751412 -20.918716 3.867918 24.434856 11.24838 2.724271 0.19354738 -5.277787 9.799914 -6.337602 -0.5989711 -1.5436995 -10.29568 12.640519 -2.7592053 4.408519 -6.8975058 12.520033 3.8899941 5.3619843 -12.02542 -2.2909539 0.43560666 11.912779 2.103271 -0.6720141 9.378962 7.5602927 26.010622 -11.101767 1.9820257 11.316057 13.81821 -4.7538567 -2.8647296 -0.4472346 7.3216295 -1.2362021 13.078315 14.985948 11.870025 9.952946 -8.159997 -1.3207525 -20.462584 8.9014225 4.5866413 -2.5698638 9.144498 21.85955 -12.68607 8.262227 -19.626003 -3.1209297 6.463023 4.946645 -5.365543 6.4725738 11.869933 17.375174 25.666073 5.027385 -14.527282 0.015157554 9.163729 -37.488445 19.670565 25.04298 2.246537 16.932335 22.633366 -15.595654 -9.45307 9.798391 14.823157 -2.2349944 10.185724 5.574021 27.596634 1.905065 -13.552239 3.267811 0.7238667 8.340101 24.23619 -29.771738 -6.7233777 24.988483 -18.383993 2.1697304 7.682298 1.0552434 -17.249914 4.3183722 -11.054533 9.688777 9.760714 22.89948 31.194838 -2.646935 -18.89793 7.4181523 -13.816058 -14.771934 18.072945 0.118186094 10.529921 20.000793 -10.535461 15.968662 13.270548 20.396757 -1.6367534 2.364379 -4.730396 -2.1434624 31.58752 8.8633 -21.115051 -24.566404 2.0528061 4.773808 -9.803136 -3.012692 14.15432 9.097589 -6.074562 2.8309207 9.034049 15.561716 7.0860286 28.09274 -4.6740117 -2.641475 -0.7535814 1.8002387 1.7742989 13.025063 8.169694 4.1896744 -15.380444 -2.356849 6.754144 6.158301 7.4376044 -11.030753 0.9769882 -1.0704466 1.82768 3.5471685 -10.860662 -3.1506503 7.896966 -17.542356 -2.7342854 -0.5514762 -10.604024 0.16347808 20.411383 -6.3164825 -6.933775 12.34161 -10.961778 7.626497 -34.83491 1.0699742 -11.427675 -1.0842328 -9.172465 12.357398 4.234612 7.03449 -9.98639 -11.434539 4.2477674 1.2421287 24.029514 -1.0452793 -10.833365 0.5724775 -1.0405432 -3.7489154 7.6959405 -7.538213 7.91388 6.486578 3.9303606 -3.5232031 -5.7558484 15.619273 9.229707 0.996813 1.046323 2.1467834 3.1676195 -4.4692893 11.0487795 -15.825303 -12.870828 -9.3613405 6.0026965 -10.639947 -1.1990888 -10.826524 16.940004 -0.7120527 1.8624561 -12.430303 14.452524 -6.938034 -10.848962 -5.823495 6.200567 2.8600066 5.4877005 24.171562 -6.8881903 -11.766487 14.371653 -8.428958 -6.401361 -4.197155 -9.642279 -4.0776396 17.267033 7.9379296 5.8311334 -5.1436825 11.014701 9.1659355 16.396002 6.913575 12.28469 -3.2962692 11.784317 -14.348609 4.8062134 4.3068314 7.5750113 11.401244	1-[(9Z)-octadecenyl]-2-hexadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:1 in which the alkenyl group at position 1 is (9Z)-octadecenyl and the acyl group at position 2 is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
86289572	4.642766 7.673889 3.5734534 -7.041184 4.8867598 -5.477335 -2.5455854 7.6569495 -3.6518202 4.4442244 8.840359 -8.051863 -0.18050343 -2.559751 -1.5921907 -5.025316 -3.3373308 5.887915 -11.080235 0.30419576 -9.120248 -5.291569 -2.8523753 -13.580311 -5.2906003 8.225965 -0.23099059 9.680722 -7.4375443 -5.82098 0.6590978 -5.4037657 -2.757133 6.6731496 9.025646 5.9607787 -4.126645 16.775023 -3.7559156 4.3980103 -4.614418 -9.889489 -2.4781532 -4.5858445 -10.858466 0.6771453 0.20184852 2.5722723 -0.91350716 6.5803266 10.777988 2.3884645 7.5187216 4.9109244 6.643062 -9.29449 2.064063 -1.8738323 -2.3216326 -4.946162 -0.7105388 -11.720738 3.7099876 13.562145 7.038563 0.30077338 0.6426733 -4.742153 5.3586445 -0.732177 -0.52510536 -0.18870556 -5.6832833 6.7233186 -2.839855 2.6903958 -3.5817807 7.231866 1.4658407 2.9979303 -7.4081097 -3.080102 0.90739566 4.7315173 0.5606674 -1.4979823 7.68102 6.419761 15.547553 -4.469258 1.3536128 6.5170813 5.5357733 -3.027411 -2.6212888 -0.33052263 4.06825 -1.818183 7.7280154 8.043147 7.7318645 7.2129965 -5.6750627 -2.1605587 -9.245007 3.393411 3.5168443 -0.52597153 4.277107 11.814713 -7.359042 3.147124 -9.661167 0.3040322 5.8369064 0.5944779 -3.2565088 1.0701904 7.229188 8.88356 14.513924 3.64886 -12.910893 -0.8709131 4.902758 -18.17707 11.160711 12.365826 1.7589552 8.562432 12.813519 -7.079883 -5.3860292 6.8706903 8.779412 -1.4322337 6.076448 3.3335607 15.956839 0.45758638 -7.177512 0.428008 -0.2194854 5.932115 14.25185 -16.010351 -2.658726 15.976001 -10.475299 2.6718712 5.8246017 2.9725268 -8.257011 0.88940346 -5.5185537 5.8840528 8.501619 14.3192 16.414019 -0.93237364 -10.61247 1.673019 -9.145258 -7.715286 10.618272 -0.8775646 8.078047 8.505845 -8.489334 9.367146 7.665765 11.475172 -0.3220721 -2.8791769 -3.2643244 -2.7939866 17.300535 5.785948 -9.554083 -15.033136 0.2866715 2.9050567 -5.2626677 -0.14659314 6.9142923 4.679817 -0.044030238 1.0624405 6.5222425 8.498054 2.8313537 15.897588 -4.0506473 0.11222407 -2.9743803 1.4542323 -0.26891726 6.4036336 3.3512547 2.1522758 -10.952462 -1.8787303 4.7385535 6.248779 3.7502708 -6.1751313 -0.5767056 0.31763613 -0.14136204 3.7848988 -5.310087 -3.4423473 3.5048563 -9.421522 -3.41469 0.047123447 -6.951319 0.75569326 11.933321 -3.4554722 -3.6974502 5.211813 -4.622544 5.08498 -19.421421 -1.0440995 -5.8453836 -0.42998898 -6.0480485 7.069386 -0.7762954 4.5533414 -5.497311 -5.150516 1.917607 -0.70447856 14.206981 0.11155359 -4.697489 1.7620388 2.5372221 -1.8568324 4.626167 -5.677368 7.6064467 2.8944504 1.3740844 -2.2585435 -3.0513616 8.50382 5.430547 -0.3569953 1.8576537 1.3839974 1.0967913 -2.3246582 4.5781183 -12.6752205 -5.8945856 -3.3783069 3.2683194 -4.7424197 1.104668 -6.3894997 10.117515 -1.7797458 0.27478313 -6.2410765 8.221305 -4.3022804 -4.8212895 -1.6727251 2.8818765 -1.8087801 6.186953 13.191459 -3.5391426 -9.974808 7.3097844 -1.8592064 -1.0572404 -4.7891517 -6.9851475 -3.5850718 12.182496 1.3778532 1.9555845 -1.6700944 6.7624073 4.2910314 8.507562 2.6553037 7.717697 -2.7692165 6.486672 -8.9417095 1.1059831 0.8515425 4.780428 6.965603	1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion is a 1-alkyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine.
10975657	0.08483724 2.2092807 0.31271407 -0.21268024 -0.8136679 -6.355036 -0.24614787 -0.7635805 4.4838657 2.0371795 -0.5436051 -1.8612828 -3.2842047 3.488287 1.2056108 1.4634866 2.7137194 -2.7077188 -8.044678 3.5752642 -1.8372511 -5.6419387 -3.93194 -1.5848026 -3.4788756 0.79540944 0.3639514 2.91181 1.2779008 -1.1020999 1.8916733 -0.46153748 1.861529 3.34698 6.272942 -0.2920007 -1.6515309 2.470061 -0.40401754 -0.27848223 -5.267108 1.1041634 0.32709205 1.0263138 -0.5982382 -0.08596927 0.8948943 1.6742369 -1.5823145 7.1469536 2.4325998 -1.6790656 3.233627 -0.08109993 4.1700788 1.0101333 -1.320026 4.216552 -0.94399285 -0.33264577 2.0365584 -3.36172 0.25089553 2.7126803 -1.8083 -1.3027667 1.5755682 2.1817036 -0.74135137 -3.7208197 0.19491333 1.4386336 -2.5217962 1.2791616 1.391084 -2.5386765 -5.143535 4.3752713 0.8287207 0.078846805 -2.805503 -3.1818156 -1.3652469 0.8509548 0.84978914 -1.2093425 2.9956617 -0.09345898 2.9506817 -1.4632292 0.11210513 -1.2702962 -0.470465 0.48119217 -1.3645492 -0.7261733 2.6265862 0.4751045 -0.3224308 -1.9557134 2.980318 -0.80555105 -4.6346307 -0.7591699 5.3593984 1.4277099 -0.96124524 1.165965 0.47101435 1.0951931 -2.7554793 1.5578902 2.3106904 -0.59637046 6.122641 -3.972962 -1.6761818 2.1437201 4.119477 2.3046832 2.7901404 0.66583705 -3.8736968 -2.2803178 1.933461 -6.0160594 4.0901365 3.3911927 -5.2954335 2.4107428 -1.2373135 1.9535332 -4.355757 3.7411842 7.1157784 1.4758985 2.6713068 -1.3270556 4.6739583 4.7145333 -1.6402494 0.47601336 1.579856 1.0643116 5.693131 -1.3508835 -3.0207057 4.8378167 -4.0917654 0.39675575 2.7817104 1.1916094 -2.7737784 0.96403676 0.20460272 1.8415332 6.7738233 2.570547 5.7819624 -2.1775103 -6.011114 0.0740411 -2.4421246 -0.46370584 0.6592747 -0.77963746 9.121734 2.4318058 -3.296644 -1.21898 2.827953 4.013261 2.692039 -0.8260505 -0.93432367 0.8338028 3.508016 3.6084719 -1.4061054 0.9514193 -3.8961992 0.115155086 -4.507504 0.0787172 0.5179364 -1.045215 2.7977192 -3.657103 0.70958567 -0.75610167 2.6005943 1.7383605 1.2566293 1.9126352 0.048875928 3.2592278 1.0326369 1.0186899 0.8799739 0.1862894 0.7039536 0.40434763 1.9726897 4.1434255 2.0526428 0.12244327 -0.15307274 -0.11626638 0.35478795 2.5799496 1.4205265 -0.5493275 -2.8644161 -0.73030806 -1.7467986 3.0919118 0.37138364 -0.2091257 0.8241714 -2.8351552 0.11045724 -1.6825829 -0.803345 3.5954776 -0.7415475 -3.6442 -2.6287515 0.89890313 1.4106793 -0.39342365 1.1699071 0.22434764 1.1198223 2.2943056 -1.301764 0.15934417 2.9865198 0.62988496 -3.6920755 -2.0261889 -2.1492422 -1.4070491 -1.6705925 0.95079225 3.4562793 0.9077738 0.51634026 -1.1866609 -0.9978839 -1.5245932 1.2838819 1.1195275 -2.827902 2.7225018 2.147449 2.9557207 0.64827144 -5.1489134 -2.1751568 1.9441025 -3.2182803 -1.5128918 0.7021149 0.38790992 -0.17875406 -1.3253634 2.2800236 0.76123285 2.8826714 0.7558455 0.53304654 0.19799116 -0.38206068 0.20786808 5.3327904 4.7156506 0.4102736 -2.375505 1.1157784 2.3853805 0.26654533 -1.5974694 0.80471796 0.39034885 2.6507406 -3.8917518 -2.8964336 -2.3216124 3.7082508 1.6241361 0.53499085 -2.8005154 6.8711224 -0.4747895 0.5908991 -5.9245515 0.010211214 -2.1293714 2.3267157 1.3698032	D-ribopyranose is a D-ribose and the D-enantiomer of ribopyranose. It is a ribopyranose and a D-ribose. It is an enantiomer of a L-ribopyranose.
91820089	7.209018 18.97409 5.5362797 -8.109498 5.3420434 -23.812447 -3.7869432 15.457752 5.7339764 12.669428 15.9230795 -14.485685 -2.508693 8.19537 5.1761937 -10.976959 4.5699553 -2.5412743 -30.017715 11.730314 -22.212452 -18.092646 -19.184435 -15.501207 -16.861814 6.6785097 4.3968744 17.49066 -8.213932 -15.369708 -1.0653197 -2.979976 1.4009063 15.921536 19.208172 8.036379 3.7581465 17.479187 -1.218069 5.354454 -13.264397 -0.322577 -3.7854178 -8.729771 -18.156342 0.7743651 8.870036 -0.33372843 -3.5521054 7.797006 22.224443 -1.7171519 13.420448 10.476756 18.219799 -5.0874777 3.874127 -2.5721843 -9.845884 -12.29545 5.4014864 -12.399409 10.004866 13.22885 -3.8659825 -0.37375993 9.141078 2.3128695 4.884654 1.5252364 0.3018147 9.358881 -20.600567 5.963234 -2.7587452 1.4391488 -19.123735 7.1211047 6.3808274 6.953315 -8.247922 -10.238807 -2.4275646 7.3260403 2.8950086 -3.1982636 12.700431 8.6975155 16.233845 -8.223967 -5.33378 -0.9591334 5.4711623 2.9622924 -8.233215 1.9943216 14.543501 -0.6942066 4.5191674 3.4787953 9.273042 8.013577 -10.197195 -1.4502522 -2.642981 -3.6636376 -0.2712306 -2.4418004 7.153167 21.280756 -18.499357 -6.384791 -12.487189 -2.073825 14.657104 0.29510027 -2.006054 0.025225729 13.244546 13.034503 18.666265 -2.4744887 -24.199572 0.23685792 10.490301 -23.023323 28.594284 16.348286 -1.8408018 19.513565 14.159881 -0.48286515 -17.81605 17.889969 23.227032 1.6374643 7.3143473 0.21940361 27.074734 14.79383 -1.1915443 -6.6341915 3.250444 16.893078 26.140278 -22.956566 -4.1919336 25.248405 -21.863209 2.4643352 13.805409 0.7999758 -23.531244 2.2325265 -4.529491 3.1310081 16.90559 19.957396 21.662056 -10.691162 -13.205492 2.9135559 -19.805923 -11.725198 8.342544 -12.523872 26.4384 11.323318 -18.498014 -1.5936327 6.2592926 12.893302 10.428326 -6.655594 0.9719082 -8.468349 22.64367 10.937381 -0.14787933 -7.7177286 2.7343678 -0.5345883 -6.7439218 -2.558135 11.677047 0.6561193 -3.3624284 -1.5487487 3.241659 1.1364913 14.773752 13.440685 2.0050352 -3.9062686 -7.6501446 3.262917 2.8061662 -2.7222219 -3.0503116 -1.6950295 -9.058252 -10.454923 11.070932 18.49803 2.114197 4.134671 3.5234919 -2.6159778 13.710575 13.4060955 2.7945213 1.841939 -1.6444262 3.5982614 -1.3850763 10.858756 -4.317019 7.5738173 12.8712435 0.33755842 -2.524866 -8.8534355 -9.187061 6.7912035 -16.84898 -10.640099 -3.362793 0.6151752 -0.11089058 -1.568498 -1.1145283 13.446248 -6.5509663 -7.3459086 3.2611659 1.4488662 18.152866 -5.0745974 -1.22219 -4.617693 6.6910286 1.244476 -0.8949967 -7.1853323 13.250674 -1.3270203 2.821769 -5.7108426 -3.7290304 -1.8329225 14.109259 7.679436 5.851145 0.204964 -2.9136655 7.9632363 4.949841 -18.013227 -4.470458 -3.3769689 -0.30367061 -7.835686 -2.9635723 -2.5162568 7.3370843 -2.8166313 5.4575834 4.290578 9.748206 -6.487813 0.25832665 5.450552 14.121884 -0.14693046 23.263363 4.1719866 0.817833 -12.041616 -0.08340073 3.1145923 1.2590293 -6.4288235 -9.250452 1.0900131 14.378616 -8.595718 -1.3972574 -7.5671277 8.133996 -4.8231745 17.867256 1.4377575 15.175314 -7.942367 2.9931526 -18.077822 -4.190937 9.226662 5.583685 7.879458	4-methylpentanoyl-CoA(4-) is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 4-methylpentanoyl-CoA.
4107	-1.2299234 5.7743964 -0.3097429 -2.8288467 0.3753383 -6.3124905 -5.755186 0.9818262 -2.155242 1.8421301 4.6433754 -3.997905 0.0562685 2.1984723 1.8804568 -1.929544 0.6100992 0.7558743 -9.330542 3.8336978 -2.0916078 -1.1437618 0.64538485 -4.820918 -2.037412 -0.42544585 -1.0049524 5.716073 -2.0432644 -3.9455254 1.2224016 -1.9597285 -0.3666008 3.0301335 1.4811082 2.8786068 -0.28821546 3.6264007 -0.15302077 -0.03075186 -3.0592222 3.5349517 -1.1151974 -4.205275 -2.071422 -3.594544 2.228485 -1.1120713 -0.23906241 3.3766088 5.585416 0.39302462 2.6264179 1.5352553 0.83412176 -0.7325904 -0.32736906 -1.8489273 -3.847283 -2.0788448 -0.9437819 -2.7179954 0.08777186 4.454387 -0.3217244 0.19189617 2.014864 -1.8186446 0.71495885 3.565911 0.96465003 2.5343473 -3.2575622 2.1667998 -2.5914485 -0.16781193 -4.6448197 5.373937 3.302483 6.8436227 -1.5786096 -2.6775184 -0.35223943 1.3847114 0.81989884 -2.4294264 0.9597255 0.36178693 8.114027 -1.2415541 -2.4105234 -3.175747 0.4089546 0.7607832 1.4412695 1.6549697 0.9121956 -1.2474059 -1.0149213 0.12001583 1.3561604 -2.0760138 -3.5862677 -3.1227489 0.15684013 0.3083426 0.32337597 -3.912766 0.3611256 2.178395 -0.73363924 -3.242057 -5.712522 -0.17643006 5.428945 -1.0996429 1.0113168 1.9898652 0.8906544 2.084009 2.6887896 -0.20515244 -3.791635 -0.14612703 4.168221 -7.2035174 5.1642704 5.900624 -0.95660424 1.7485418 4.788359 -0.244362 -4.9122663 3.5277154 5.663276 2.1775193 -2.0892153 -0.5391858 4.1041007 2.5239563 -2.7418513 -1.8705988 -1.9640152 1.9279287 8.629905 -7.6454844 -0.54613656 3.228022 -4.053465 2.1516585 5.8045826 -1.2168353 -7.347763 1.7513461 -1.0456929 3.0442836 4.7642584 2.512049 5.0892 -4.9620647 -5.6293793 -0.8532205 -2.399222 -2.5269043 5.6551843 -2.5635908 8.796341 4.0403194 -3.8183026 -0.25545233 1.7926437 2.0361166 3.8362336 -1.0860204 2.2432568 -1.9323281 5.2245154 3.1829672 -5.2019563 -4.0084767 2.9408958 -0.053719006 -4.844783 -1.057271 3.0581317 0.5599065 -3.430321 2.3850412 0.99799174 2.2743785 2.7843716 1.3808398 0.5654525 -1.0201555 -2.5025764 -0.34552014 2.4974074 0.4201861 0.640248 0.1316337 -1.2775013 -3.893639 1.4010894 3.532524 1.2986987 -1.0037476 -0.56356907 0.11540523 2.8280683 3.1009126 -0.596635 2.0674691 0.7542094 -1.2033184 1.7546558 1.8614401 -1.87369 1.9799106 3.5846715 -1.3375993 2.6497517 -2.678241 -3.6471636 1.0427302 -8.459279 -0.438331 1.8110852 0.34695804 -2.0310435 0.40973544 1.6584783 6.21938 -1.1290169 -3.247464 0.15328385 0.72692925 2.4501438 -0.28158543 -1.8133404 -2.1836288 1.2305411 -0.5040494 0.09035306 -1.7754551 2.1291199 -1.59189 0.6270638 -0.4982456 -1.2247055 2.973112 1.3103657 2.9236948 2.6944208 0.047842644 -2.0170324 0.07586512 1.9064771 -5.2503524 0.07521367 -2.0956392 -0.15062556 -3.526663 -1.9221627 -0.29239953 0.1190745 -0.895962 -2.3727167 1.677512 1.1227406 0.54570913 0.19371562 -1.5319495 1.200013 3.005823 7.2906055 1.0099728 0.76385605 -0.27505335 2.1185505 0.021867577 -3.6317408 -4.427131 -3.8389292 2.6409745 5.3314767 -1.2651817 4.008895 -0.8406172 3.5020614 -1.2101814 3.058377 0.6963938 6.54471 -3.1677468 2.9980721 -4.281064 -0.55838525 -0.06484499 1.8346777 5.2706223	2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate is a carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester. It is a carbamate ester, a secondary alcohol and an aromatic ether.
16755653	3.3756354 4.9354625 2.8210382 -4.004444 -1.338719 -6.132915 0.039853394 4.678637 -0.5626047 4.6796985 7.2224436 -1.7546873 0.50244266 -0.66735154 -0.51151955 -5.7324557 2.9646282 -0.09417743 -8.297242 3.0033038 -8.33284 -6.985712 -4.0181417 -6.402625 -6.470933 1.9938402 4.661067 4.951412 -4.4435415 -4.3666916 -2.4015102 -2.5934763 1.0092981 7.6014557 4.166582 5.435132 3.5291555 5.316484 -1.9846537 6.2008977 -4.925057 -0.71769464 -1.2271202 -3.9337988 -5.537054 2.2908044 4.247435 -1.1745021 -3.3330936 0.8260038 8.522524 1.1087215 4.537535 3.7353835 6.368837 1.0423869 3.4635563 -0.5150283 -2.5229194 -3.7402608 4.047739 -3.8367217 3.5850267 4.1970005 0.7666755 -0.5618679 4.78505 -0.29966536 3.1932855 -0.21989202 0.38657156 5.289729 -7.4066944 2.1523168 -1.472905 0.312894 -6.026101 -1.1188793 2.5954728 1.5133798 -3.0694332 -5.0637507 -1.8987209 0.86170715 1.8900874 -1.9493176 3.3637838 5.4040413 4.543973 0.07480769 -2.0023274 0.33778507 1.4126437 2.597807 -2.7745514 2.645562 6.4487753 0.7488834 2.3075066 2.2223825 4.796961 2.7003071 -1.3452479 -2.3222363 -3.7475576 -1.5345149 -3.367909 -0.55571234 3.5185697 7.5662994 -7.309357 -4.0556455 -4.689598 -0.22777618 3.2847245 1.6014938 -0.7792332 -1.7737446 1.7236655 3.1312978 6.343327 -2.4772468 -6.6019626 -1.4699866 1.2273141 -7.0086145 6.1769757 5.91401 0.5093263 6.9972997 4.978774 -1.3294102 -5.5355906 3.6386228 5.5523977 0.33209094 2.2978342 0.39593923 10.223125 2.5828109 -2.3604693 -3.0244966 1.1743708 6.3026114 8.300786 -10.321727 -0.6803056 6.696137 -5.1250973 1.2479577 2.8693795 0.3437353 -6.525984 1.0091363 -0.9334687 1.378977 4.8624253 6.138848 6.578485 -2.4622602 -4.7757587 2.34934 -4.831867 -4.6762233 2.674072 -3.7686784 5.770481 3.3661208 -7.904709 0.15276535 2.4042668 6.7888284 1.719343 -1.1881131 0.13050401 -3.290443 10.12878 6.4677095 -0.5174326 -4.249704 3.3713675 -1.2950205 -3.6897073 1.6510667 2.0014086 -0.29525495 -1.249034 1.0005243 2.6934013 2.4480197 3.1182516 6.663954 1.7940967 -1.4656057 -1.988101 2.4658418 3.8374453 -0.04027739 -1.6943231 -0.91579044 -5.6073546 -2.464238 3.8553665 5.926452 -1.581742 1.0235893 1.4908457 1.9774998 5.0020256 4.720302 1.4933332 0.8110554 -0.73255575 -0.79268813 1.180035 1.5482115 -4.0092096 2.0420156 5.9651628 2.7524357 -0.0812957 0.67720026 -2.864837 3.5472324 -5.9834247 -4.1539407 0.053300112 3.0152233 -1.899981 -0.13577345 -0.8103273 4.9931073 -3.6254709 -2.5015934 2.249009 0.13849866 5.495912 -2.7206972 0.9237275 -0.9522494 4.349239 3.2563415 0.7090805 -3.8867674 5.3919244 -0.13809755 0.53093034 0.9848601 -1.1045781 1.3025333 5.8731027 2.9729152 1.0723468 0.6609921 -3.0996547 0.9144154 3.4379873 -4.120996 0.8770409 -0.3951726 1.8263146 -2.5048618 -0.7439066 -2.6504624 2.1469965 -0.32297975 2.2438707 0.9714962 5.5460167 -4.529416 0.44284457 2.0304008 6.011985 1.2566911 6.213364 1.0948305 -0.8904419 -3.5260012 -1.0694089 0.92997366 -1.1560434 -1.2268714 -5.468416 -0.43647867 6.3109536 -1.6551591 -0.42609373 -1.1626744 3.6606033 -0.36685154 9.063333 0.8424714 5.9768853 -2.0800023 -0.36426264 -6.6891108 -1.6204737 5.3040905 5.047562 3.0180485	(R)-4'-phosphonatopantothenate(3-) is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It has a role as a human metabolite. It derives from a (R)-pantothenic acid. It is a conjugate base of a (R)-4'-phosphopantothenate(2-).
11828886	-5.8559885 13.2673435 5.7469654 -3.717024 -3.7281222 -33.658245 3.2129407 -1.8223176 17.419949 7.9302044 2.0948663 -8.308098 -15.272575 8.675559 6.939109 -1.389765 10.412896 -14.168861 -39.374203 19.883617 -11.0217495 -29.778309 -19.59147 -9.33105 -12.674572 4.8855085 6.967545 12.341378 2.3240838 -12.7627125 5.7461495 -7.4397426 2.7141514 16.559683 27.131899 2.9856977 -9.467791 17.940731 1.3852926 1.2941548 -18.361992 9.037544 0.2317392 -0.12973946 -6.6782064 -0.7496505 -1.9973093 12.943035 -5.41071 34.082005 14.601067 -4.846995 16.992092 4.751961 23.693478 2.653168 -4.4260287 20.814981 -5.841364 -4.582744 10.50475 -13.579497 4.4120474 14.281681 -12.454758 -0.61099875 11.647821 6.595955 -0.49645567 -11.392865 1.2483011 8.091556 -21.329617 5.205307 -0.6704099 -9.9033165 -27.509525 17.799257 1.7394304 6.416995 -19.043941 -13.416218 -8.671242 6.8299065 11.452499 -7.7483053 14.098959 4.917726 16.120369 -3.309357 -1.8940389 -1.1109322 -1.1410853 8.65941 -3.8139207 -1.2516268 14.229559 3.5799735 -2.8438296 -7.441835 17.993904 -3.4022522 -23.727533 -4.077844 15.233267 4.6189837 -6.8257265 3.6038752 1.1870191 11.368823 -13.292124 7.3686733 3.3243158 -2.808819 25.313461 -16.500914 -7.38607 11.366959 17.498371 13.699685 12.2904 6.762549 -18.724474 -6.5564795 13.688597 -29.978907 26.85163 17.439362 -20.685915 14.21923 0.27570704 10.8265085 -26.787708 28.5653 36.507164 4.1231046 5.5909543 -5.2658634 32.539955 22.612007 -12.877715 -1.910627 4.670622 9.548966 35.404484 -17.781858 -12.997011 27.420605 -19.431099 2.2865446 9.626763 8.93288 -19.394638 8.01685 3.9347792 7.6443405 32.13444 17.8252 32.98666 -9.020414 -31.016752 -0.31729543 -15.844802 -1.5301841 7.359338 -5.235581 45.89738 12.511726 -21.071047 0.9120761 12.945413 19.388626 15.034978 -3.6564605 -7.1370997 1.1238706 27.646538 26.248339 -7.610796 -5.184043 -16.865044 0.8786148 -18.825972 4.314156 2.85338 -3.708037 2.2285113 -9.866556 8.658123 0.11686289 13.766799 10.535288 6.512763 7.9582515 3.4882407 12.047044 7.9116206 3.0420704 5.4193745 2.8212273 0.50541365 -0.0054371525 9.977723 22.438805 9.316084 -1.8122153 0.10656636 -0.57071793 1.0819309 12.353288 6.69139 -4.0595627 -11.533769 -4.8017397 -5.5340204 14.052542 -5.4149513 -1.212476 9.921551 -7.6956553 -1.8085386 1.2950354 -3.500643 18.332933 -12.03415 -14.315377 -15.501793 9.726275 3.5772805 11.278773 1.1820118 5.361372 2.2229297 1.0822418 -1.0004994 0.38901514 15.23146 -0.13654555 -25.33883 -14.035773 -3.0721865 -0.22674838 -2.0777888 -4.5345273 14.87639 1.6516472 1.1768855 -10.108384 -6.5888367 -3.3231382 9.65452 6.173492 -10.211673 11.717995 8.865768 11.581734 2.6162982 -22.121267 -8.784225 7.0376225 -11.367912 -11.450888 3.4160192 -1.7339205 3.0651138 -5.3886495 12.203529 9.246933 19.217056 -6.6620445 3.0827925 1.1300908 -0.6622671 2.9936197 25.596512 22.864246 -4.941274 -10.858824 10.060734 10.745202 -2.286933 -1.3295286 5.564064 2.2961922 16.854021 -14.552681 -10.814906 -4.1998196 20.591175 4.580866 12.237999 -14.778448 31.984577 -6.288029 3.608783 -30.018785 -5.618392 -7.259227 15.351087 8.741719	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
224247	3.4722462 7.0907173 -2.1241775 -2.618673 -6.820725 -7.9428754 -4.751667 -1.9605632 4.6049433 9.838035 9.514698 -6.491336 -3.1340535 11.232205 2.9856398 1.3552134 14.013913 -3.4545045 -13.992446 6.625727 -5.3935404 -14.775302 -8.85888 1.5766293 -8.569208 1.2059246 -0.014878124 14.049201 0.13346155 -8.920772 -0.18895103 -0.30385676 -1.4097489 7.399923 10.05042 1.860574 -1.7934655 8.356825 -5.676129 1.1445684 -7.0990505 6.7518625 12.334505 -5.851371 -1.9610032 -1.907571 1.315307 -1.7387646 -3.9653354 4.9961214 8.21748 -5.1495624 5.785386 -0.26688686 3.9361358 9.543445 -1.0474067 6.0900917 -3.3004458 -0.9880322 8.337097 -5.5975113 -3.7610102 11.644892 -5.8385878 -2.0720942 5.04344 5.621501 2.000141 -2.32154 -4.8010273 2.717931 -9.488429 1.0350254 5.079232 -5.768235 -2.7633338 9.349059 5.6720777 5.88569 -3.6264582 -3.7035408 -1.829866 8.946696 3.7042372 -8.285896 6.204948 -2.3665462 13.745662 -4.4802585 3.1771407 -1.4192734 -2.6779938 2.9851356 -4.181929 7.8242254 3.3244767 1.3209642 -5.1134663 -2.9169228 3.0907407 -10.172285 -9.232793 -0.7380258 4.997886 4.2927117 -6.8395 -9.2493105 -5.754147 10.918526 -10.781872 3.0683286 4.3134427 -1.4873784 9.385625 -4.922309 -1.2455734 -0.71556294 4.579162 7.5393243 2.59762 2.5918303 -5.9661303 -3.017007 8.585639 -12.634076 10.44303 7.5572557 -3.6494153 11.70875 4.469576 2.768855 -13.271716 4.5224037 13.303437 5.5026956 6.0853033 3.680843 12.8093605 9.096872 -6.1861463 0.35151017 -1.1381071 4.9397 3.508841 -10.222038 -8.276206 5.6486306 -4.4559245 -0.50487936 -3.3906038 -2.2888877 -9.100308 2.478785 3.9579804 -0.60601056 8.961324 5.9552937 7.6964464 -4.7009964 -6.8168364 2.4760606 -7.9061613 -3.5748863 -10.777996 -2.8182514 13.239881 2.5551193 -11.474964 -2.7885873 2.2387202 6.756069 3.5020602 2.0185924 -1.8834233 -5.1782393 4.5310125 10.083191 -2.9719818 2.7685814 -3.4292233 5.443153 -11.600287 -0.44872984 5.578657 0.18490407 -7.8756576 5.172639 2.4077566 2.2252247 10.078695 7.9419675 6.853784 -7.165293 5.195051 0.48355037 11.301847 0.18873638 0.40173638 3.8037162 0.831218 0.095127575 4.4910803 8.489252 5.339082 5.4397316 4.979653 -0.22634648 4.2486224 8.059812 0.39384842 0.36881483 -4.150244 -7.551352 5.509266 2.5411134 -1.6555836 -1.8745706 -0.013865622 3.6438792 3.8770914 -4.70702 -5.3344283 0.725144 -2.3351402 -7.1891947 -1.6227689 3.2308435 0.967306 4.7724366 1.8226078 3.3009055 3.2592373 -4.9698157 0.7470852 4.831921 3.2752733 -0.735863 -3.6285648 -11.686123 -4.6951466 1.8872445 -5.7067566 4.499928 -6.008886 -5.1576166 1.0518941 6.618475 -2.7717602 -6.5218406 4.069177 1.5461222 -4.1988597 3.5803432 -0.9840232 6.602293 4.602013 -1.9571078 3.081744 1.8799677 -7.517815 -0.6084465 -4.767596 0.51426375 -4.8144794 -5.4317017 1.7816457 -2.354542 3.8313358 -5.4384537 0.32158333 -0.15096611 -3.8488317 9.385959 10.068614 -0.50043696 -4.06208 -0.6924732 -1.6111968 -5.875604 -11.863523 -3.185743 -0.95702034 2.9646695 1.1976128 -6.912574 -10.378544 -0.5954491 9.930204 5.203488 5.089962 -3.335847 15.880414 1.6150936 -3.4432418 -12.86821 3.5062823 -1.9552366 3.8335469 7.3311105	9-fluoro-11beta,17,21-trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
13390311	5.9311347 7.1474376 -0.16403693 -2.4170094 -6.563016 -5.997185 -5.118194 -4.715958 3.4198503 5.177611 7.1140304 -4.8653026 -1.3905761 10.558181 0.015500419 0.5999101 16.14956 -0.5708872 -9.86436 4.712925 -1.2181093 -9.688181 -7.0867434 1.2009873 -8.01221 -1.306922 -1.1189669 11.608179 0.8478401 -3.1018603 2.1269417 -0.06430614 -0.62819564 6.985172 9.735875 -2.0290933 -1.54168 5.681732 -2.0595589 -0.56786597 -5.536818 2.918444 11.481399 -4.734091 -1.045023 -5.3199267 -0.6430337 -1.6872139 -3.180512 1.4912307 8.720507 -4.2247467 2.9870327 2.2369394 1.6250643 12.062789 -2.192701 6.5932927 -1.2655848 -1.271241 7.417425 -7.0576124 -5.674126 15.001752 -2.628373 -3.3364203 4.565172 5.2586837 3.435209 -1.2283522 -4.4814973 1.795094 -7.0082617 -1.2361553 4.3601174 -3.639614 -2.1362822 12.142362 4.597372 7.4539022 -3.6734266 -3.361166 -0.8205448 10.284948 2.2730756 -7.198091 3.017427 -3.9033606 11.910671 -3.7679389 4.1572647 -0.73827744 -5.606629 2.7783904 -5.531769 4.5241632 1.8475763 2.455527 -4.7239194 -1.7149726 4.964815 -9.437871 -9.363165 0.08861479 7.7193255 6.3527803 -3.8806348 -8.444008 -4.3804073 9.221925 -6.194595 4.122476 5.0425477 0.20010294 8.955772 -4.4537616 -2.0763838 -4.4785056 7.1001167 5.1435184 1.6221155 1.7854133 -5.746741 -3.0162272 9.068456 -11.055403 9.082113 1.6145498 -1.9589664 8.360961 -0.6185854 0.71885675 -10.430147 3.7468529 13.346093 4.5843334 4.743658 3.8522766 9.107232 7.0785074 -3.27374 -2.161517 1.11006 3.4105148 2.601112 -5.4229503 -7.815605 5.3719645 -4.2926383 -2.477005 -3.8673267 0.5291498 -7.5991445 4.946015 4.3628974 0.28331512 4.8922 4.818483 4.9914646 -4.686778 -5.502376 1.8131899 -4.0694957 -3.3190508 -9.371052 -0.88775456 14.199204 3.166322 -7.287245 -5.264855 -0.8862567 6.385225 2.1148572 -1.2915272 -2.549852 -3.0485446 0.56749344 4.843202 -1.1470023 5.2826767 -4.730572 3.662171 -8.080708 -0.6398207 4.8460045 -1.0662342 -7.7222066 3.0621083 5.067453 1.2112031 7.640748 4.001693 4.415892 -6.2232203 2.5195014 0.67320144 11.039892 -1.6385902 2.714734 4.6206193 1.7701672 1.460389 3.530386 9.841002 4.4151683 1.8009645 6.232335 -0.67517436 4.2133694 6.156627 1.2744465 -0.7286813 -4.6860743 -9.39848 3.641249 2.2006917 -1.051311 -2.9278793 2.1927786 4.8930697 5.4859166 -5.960195 -2.5895903 0.72742623 -1.6809345 -8.846949 -2.0090764 -0.0014856607 1.2300302 5.1004725 1.6075897 1.5445023 3.920217 -2.3851714 0.98085296 5.0568476 2.2516832 0.11673359 -4.0603194 -8.925872 -3.3975892 -1.9632194 -8.509313 1.7946527 -5.6761518 -5.6408024 -0.97628254 4.0259743 -4.2195773 -6.440756 3.0122998 1.5855589 -3.7779639 2.2565699 2.1285508 9.149807 4.9392757 -4.015955 2.446004 0.25299203 -8.487291 -1.5293679 -3.3361912 -0.051627427 -4.2179546 -6.320448 2.045798 -1.06696 3.9053438 -3.8484824 0.4717853 -1.4872332 -2.4302237 10.795303 5.937019 0.15450712 -1.9430566 4.200797 -4.165523 -4.7968426 -13.99512 -4.5659027 -5.0087843 2.2785223 -0.37967676 -5.4048157 -10.774463 -1.1805909 8.542207 2.1149163 4.965075 -2.9327755 15.856263 4.556484 -3.0476472 -12.712575 3.8272583 -4.9122353 3.6979213 8.95784	Gibberellin A1 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A1. It is a gibberellin ester, a lactone, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a gibberellin A1.
443375	-4.4503365 7.689461 -4.118801 -2.5117042 0.8100724 -10.652089 -9.496623 4.045125 -5.9703574 2.696532 5.1155677 -6.740879 1.4786186 8.982287 5.0880322 -3.8298423 4.133701 2.26878 -9.894874 7.2331023 -6.873436 -1.2426953 0.032560833 -7.904792 0.41238764 -2.764789 -1.8764722 7.8700056 -2.8907232 -7.805534 -3.6085901 -2.7385852 4.7397842 4.746373 0.3158714 6.5996623 4.121151 1.4828507 -0.28655133 0.8438693 -2.5426266 4.6655703 3.7011435 -4.380819 -3.9910758 -3.5869358 11.193598 -4.1702867 -0.5089121 1.710951 9.752316 -0.9955066 4.159747 3.5772262 -4.968364 -2.8175511 -4.203115 -7.4685555 -8.391675 -0.17276873 -0.6809704 1.5539263 -1.1090333 2.066159 -3.1559315 4.7799115 -2.9912512 2.267998 -3.6349628 4.2425866 -0.021165729 4.951261 -4.241712 -0.84409195 -2.5773585 -2.9413176 -6.7242746 9.295593 8.509565 11.965183 3.8653834 -4.9323516 2.6083324 3.1939538 -3.9505851 -1.9246414 3.6366873 -4.255318 10.192117 -4.364281 -3.1468592 -9.101553 -0.37440425 2.5561254 -0.3628872 3.5081518 -1.5227038 -1.0329046 -9.922925 0.12188094 -4.9317746 -5.6366067 -7.506135 -3.0320272 6.819723 0.39196885 1.7154427 -6.9972115 -0.60627186 4.1180863 -2.1768243 -7.04892 -7.659956 -4.600698 10.374825 -5.881531 5.9613733 2.5954568 2.0927484 8.548433 0.9072617 -2.9523041 -8.012421 -1.2758592 13.208704 -9.129084 8.374427 7.8698454 1.5578468 2.2918417 8.499531 0.085796945 -12.26859 3.836618 10.863914 4.9344893 -3.2857537 -8.844125 1.054967 9.050089 -2.743945 -0.8539498 -0.1272976 6.552453 15.833722 -6.096698 -2.7102256 3.6203654 -8.259279 2.1543021 14.886667 -8.617793 -19.740225 2.4917443 -3.365034 -2.9594464 4.7200894 -0.9273121 1.4731327 -13.113639 -1.739633 -0.9058352 -9.309662 -3.0289505 6.940298 -6.1111364 16.210405 5.4818068 -4.7258315 -5.739995 -2.6011093 -3.7472384 11.285429 -0.8849642 6.7208915 -6.589959 5.6998816 0.99288654 -7.6753054 1.8369378 11.827858 -1.1007305 -6.7559266 -2.9414744 6.191739 -1.8116782 -11.871106 7.2660694 -3.6578681 -0.36732352 13.456751 -3.984704 -0.2373614 -3.7529523 -8.2125435 -2.7248328 6.4784837 -1.0464964 -1.6467729 -0.3322149 3.33396 -16.014572 2.2727969 3.9517014 0.7821011 3.8353932 3.23271 -4.9231544 9.1692705 4.4072676 0.4801374 12.118168 3.6543238 4.870837 9.124467 2.9721146 -3.8267965 3.601926 -3.714888 -3.893689 5.012918 -14.586538 -8.736619 -6.3627567 -12.235047 0.8711788 9.440416 -5.73749 1.886059 -5.2562447 2.4600594 12.463854 4.721813 -2.8261065 -3.143384 -0.34291762 -3.4177217 0.48984194 2.1200745 -1.4123155 1.0986373 -10.146693 -8.1184 0.39320785 -2.0919163 -5.6839685 6.779173 0.19024104 -7.7159266 3.241283 5.6366277 10.047188 6.207184 -2.5704184 -6.6597357 1.5851823 6.956128 -5.988075 1.141315 -10.349457 -1.4473639 -4.8516097 -11.349277 4.566062 -10.719529 -2.0019393 -4.0124974 2.6667347 2.141081 6.385886 3.755201 -3.4155557 2.6315405 13.890672 14.42988 -6.358058 4.6769967 7.4989095 -1.8889291 -3.558043 -11.042538 -9.890931 -6.4337306 11.010181 4.791144 -4.5319877 5.5377474 -0.56567967 6.7970304 -1.7672323 2.8111224 0.94908243 10.971852 -5.2542105 4.43565 -6.5957847 2.510786 2.0607781 1.482075 6.051395	Devazepide is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.
138911109	0.3333088 8.083802 -1.9655383 -4.947467 0.5063361 -10.854235 -4.867386 4.3270493 3.6971614 2.1551127 4.1537337 -8.384254 -1.3521395 14.124199 4.93155 -4.6882715 4.4029226 -3.5214086 -17.12173 7.028587 -7.1704383 -8.639263 -5.7201247 -8.183265 -6.3090076 1.2995604 0.82949746 8.67682 -2.4152656 -5.512241 0.81209004 0.897938 5.7091703 8.865716 8.528671 6.40062 0.46035513 5.5885725 2.7513154 -0.89858824 -5.0223703 2.1595109 -0.3280812 -4.4228477 -2.8370838 -0.8208924 8.053126 -2.8700018 1.2924594 10.133132 7.8537374 -2.916811 8.025891 6.589336 5.885336 0.65441555 -1.92873 -1.3470218 -5.958533 -1.1389343 1.1416514 -4.4711 0.52171665 5.3330083 -5.353965 1.1815037 0.057057463 4.698364 -2.0108335 -2.0423748 1.416433 3.297193 -9.723408 -2.0475228 -3.7987607 -3.5585878 -12.715299 10.003056 7.5625477 8.185103 -2.4186587 -7.634705 0.66640496 3.6140609 0.44420564 -0.6552697 3.8399885 0.8775409 8.989736 -4.2562766 -6.86258 -4.3950324 -0.7068933 1.6408399 -1.0650259 0.8779661 3.9899669 3.096001 -2.750071 -0.81763464 3.3347836 -9.275973 -10.673739 -3.2404194 5.4836764 2.5551648 0.72616184 -3.8559825 1.7082485 2.4834003 -6.4088874 0.110450804 -4.942484 -5.7990546 9.912219 -8.41323 3.3790605 3.5929785 6.4580593 9.244019 9.239404 -1.4234484 -10.082915 -4.848859 9.823051 -15.554547 16.165182 4.6475906 -5.235018 5.9325447 4.88664 1.7580684 -13.208085 8.133889 17.683226 4.0849175 1.5305473 -5.2667336 11.650733 12.531164 -5.93391 -1.7620059 -0.8790217 6.6666226 15.476553 -10.9827 -4.6404867 9.078342 -12.133547 1.766866 10.387636 -1.3239653 -15.491271 1.4576782 -2.4366932 -0.6416701 11.240039 4.174686 8.098034 -11.017138 -8.870897 2.0636556 -9.669307 -4.2873917 7.0762324 -6.349115 19.271616 9.062113 -4.1096454 -2.3901904 1.5256122 1.8980535 11.291896 -1.2646439 1.3089367 -3.311868 7.870607 5.3489304 -3.671758 0.12596601 1.5614042 -0.0011069551 -7.085673 -3.9471102 5.1479716 -4.1194305 -4.7149787 0.97625077 -0.16128984 -0.59451246 13.966099 2.412582 0.24683261 1.1194055 -3.4242902 -1.2695652 -0.96337265 -3.0337813 0.2137357 -2.993843 1.6235082 -7.532744 4.565512 9.046788 -1.8985398 3.028005 -0.4406797 -0.4695327 7.73721 6.50592 -1.3630898 6.5425043 1.2282467 4.3382826 2.9263632 5.3122473 -1.5755405 3.8740563 -0.11366296 -3.1300702 1.337008 -12.814584 -7.933821 1.6912017 -8.648684 -5.7868967 7.0588684 -5.210431 4.0468965 -4.8137527 -0.30758873 9.752284 2.3777597 -3.800514 -0.3129477 2.4739027 2.6434703 -0.9007149 0.0949257 0.13117586 0.98602587 -6.852569 -4.5419874 -1.4052738 3.6927893 -0.07673241 6.699294 0.15342611 -3.9925034 -0.0832581 2.8263645 5.70596 2.1811388 0.34779224 -2.215402 4.218244 5.2341437 -11.02464 -0.5329095 -5.8855486 -2.3185139 -4.399118 -4.598055 5.412084 -6.089145 0.5303271 0.15385345 2.5873642 4.8473635 6.0743103 2.270481 0.6623246 6.4207296 9.162336 14.509138 -1.9774588 5.4245076 2.5976498 1.396715 1.3624545 -5.850297 -8.556221 -4.5126905 5.9038143 8.356825 -6.4253616 2.4190826 -1.4790263 7.292095 -1.9917178 6.91736 -0.07498777 11.285179 -4.150903 1.5340052 -10.652445 -0.5064073 1.1694399 1.9302983 1.9840959	5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-) is a beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of an E3040 glucuronide.
22298936	6.339184 5.7152333 -1.984921 -5.947221 -6.2877483 -4.6263156 -5.370611 -0.80137104 0.32620218 9.591022 9.053138 -9.386005 -1.1838323 13.579913 3.465166 -0.68889153 11.843437 -3.3373718 -10.520772 3.4526274 -5.9025717 -10.567102 -9.315602 -2.976129 -10.18097 2.331916 0.8949393 20.281473 -1.0563389 -6.8093204 1.9773619 2.3813822 -2.0004194 6.0547566 14.206628 1.4270527 -2.053504 4.716083 -5.090656 -0.07356771 -4.3233166 -0.093722254 12.055719 -4.7188425 -4.1902027 -2.2871842 3.1131732 -0.188793 -1.4297447 6.899399 6.6014895 -4.946976 5.8586187 1.9049958 3.2537484 7.23557 0.45639756 6.8944855 -0.8627105 -3.0613983 6.7654777 -9.9582205 -2.1382475 13.156918 -3.9315405 -0.7564354 3.611854 2.634329 3.5215557 -4.2648554 -4.4698863 2.945566 -9.118297 -1.5251834 4.360423 -4.706425 -2.277164 13.219376 5.4392953 2.542051 -4.7147436 -1.1255966 -2.4082546 9.094431 4.5530643 -6.395541 5.4098167 -5.966099 16.15177 -5.4642634 4.451564 -2.7605386 -1.9982417 1.0083245 -1.7709056 6.0169034 -0.07392898 4.221779 -4.234664 -1.7691693 3.1118915 -10.647166 -9.401696 0.30789658 4.4170365 6.2895617 -8.281887 -6.911338 -3.4410086 9.822846 -9.4712 4.7215805 1.0220461 -1.6858208 6.4364886 -7.2482853 -2.6210327 -0.3889896 7.5346813 12.392416 5.22565 4.841276 -1.7038417 -0.6281803 7.734658 -14.907512 11.270662 6.568207 -5.2190104 9.94268 4.8569837 0.9213982 -12.775246 2.9379303 11.108865 3.5039713 4.323513 5.358008 15.174962 9.377606 -10.387886 1.1313776 0.45546383 7.058565 1.4842416 -11.686697 -8.234003 6.0065346 -7.643384 -0.09255411 -6.9191685 -3.5352364 -11.154276 6.231612 6.316819 -3.5004458 6.2563806 7.5188203 11.049742 -5.1646633 -7.78964 3.2475784 -6.8248005 -7.9166727 -12.1413965 -0.8000987 8.878379 3.3425136 -5.1854343 -1.7824187 0.88820964 8.51849 0.12205821 2.6556332 -5.775896 -5.1118855 0.791149 10.715699 -5.1024942 -0.49427462 -3.25404 6.037878 -8.68717 -0.350398 7.1192355 1.6701761 -3.945045 1.8674695 2.7164557 3.911123 7.7562037 9.470459 6.5004516 -8.157035 3.7142565 1.9178696 9.467061 0.006794546 3.142679 5.238796 4.423319 2.003419 7.6765633 9.716005 3.7063339 4.150153 5.541776 -2.1627693 2.3737895 6.182933 -1.0792358 -0.86405504 -6.3676257 -9.127241 2.987466 2.0453959 1.856916 -3.3890424 2.1008596 2.036305 5.6572084 -4.2233458 -5.8579226 2.0131955 -1.6779505 -6.9608507 -4.06213 2.2957506 -0.027122974 6.9934916 -0.19169438 -1.038741 3.9417112 -3.6781375 4.064214 2.297031 4.8645825 -0.63888705 -2.446672 -10.976585 -7.3088646 0.24195074 -5.0111895 1.6656733 -6.2830067 1.1831037 -1.450539 5.5697026 -4.529526 -3.1233864 2.7516766 1.5490811 -1.916722 2.770849 0.09411417 7.2005186 6.0338655 -4.2861223 0.953652 1.650249 -9.0689 -0.3875047 -6.027145 1.5696715 -4.579134 -1.9494972 3.6144626 -0.10280317 6.7534137 -2.2267215 -1.7296394 -3.694264 -4.071381 10.650141 8.142727 0.57558167 -2.083162 0.8686397 -1.3205168 -7.4382286 -14.07749 -0.4954908 -1.4159509 -0.07309312 2.4884536 -8.041377 -12.650345 -1.4761462 13.121189 6.420249 5.9629555 -0.33935493 14.905932 2.0380177 -5.354705 -16.157177 1.7609671 -1.9285635 2.3524675 7.0375237	4alpha-hydroxymethyl-4beta-methylzymosterol is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a 3beta-sterol and a diol. It derives from a zymosterol. It derives from a hydride of a lanostane.
719625	-0.5149266 4.5831823 -1.5341969 -1.0727373 0.67190063 -4.591588 -7.613109 0.11058314 -4.3242416 4.1386375 7.148663 -2.8718925 0.54419464 5.289208 -0.1045585 -0.028689861 5.2166963 -1.32038 -8.162166 4.8014812 -6.6735773 -0.80913824 2.473238 -5.7741437 -3.4402714 -0.78785694 2.3992946 5.3470607 0.44958237 -2.5863686 -3.2621443 1.1952074 2.5814989 4.14353 0.6602733 3.5521216 7.950071 1.4196982 -0.5573358 0.85367125 -3.2039907 -0.0001536794 0.5538642 -2.3486187 -4.2444434 -1.003497 4.4558487 -3.3997357 -0.46963856 -0.9682969 4.5874796 4.052131 2.3947062 -0.38711992 -1.8076946 1.8194672 -0.86095464 -3.0473914 -2.4740834 -1.8375382 2.7549503 0.94255704 0.87167287 0.90632546 -0.6229822 2.2046483 1.2692118 0.78849435 2.4769316 -0.5173733 -0.15141189 3.9614646 -1.8229816 0.5422745 -2.648716 -2.5524936 -2.3070276 3.162982 6.452553 2.113889 4.2717266 -2.261872 -0.046055578 0.24384126 1.026751 -3.1757655 -1.4454694 -0.41435748 5.496865 0.05777487 -3.695692 -7.047067 2.7066393 1.0977517 -0.09865175 0.4825765 1.836539 -1.4807473 -5.35254 2.0166194 1.6962206 -1.6043925 -0.020833127 -1.4416336 -1.8168494 3.6206355 -0.22486275 1.2895936 1.9817905 1.9894859 -2.7205858 -2.1206 -2.3598475 -4.3801727 0.07164383 -3.1434495 -2.8736851 3.6723976 0.19271709 3.16371 4.0599422 -4.007967 -2.4111059 -2.704891 2.5163562 -5.089046 5.243795 5.6071186 -0.63819337 2.8103704 3.292781 -2.9667866 -8.292164 3.3235555 4.5492916 3.845216 -0.8127181 -5.198763 1.6123158 2.8177865 -0.10912965 2.5698383 2.949095 5.459085 7.379954 -9.386999 -3.936677 3.8737442 -3.9571214 1.6812823 2.4753168 -6.1008835 -4.58176 4.018663 -0.9139089 -1.7381337 2.1556547 2.6929088 2.1418917 -3.7579803 -0.60701334 0.1296486 -0.94599634 -0.851555 0.22732967 -1.6054639 7.8964047 1.8907044 -2.5544143 -2.6070545 -1.6879624 1.4556662 5.7429743 0.3062297 4.8708453 -3.7364929 6.846529 -0.22471932 -3.4125323 1.2836072 7.992856 -0.69153774 -3.9209871 -2.09731 5.000044 0.6125219 -7.3274255 0.6923503 0.54416686 1.0520973 8.7324705 2.0056887 0.9900284 -5.17798 -0.5660893 0.2530067 4.3665123 -1.5507497 -1.0190446 2.837319 1.7127018 -1.7719269 0.8791486 1.4880344 -0.80928147 1.1096525 -0.8240088 -4.2062845 5.3691564 1.1833913 -1.8146297 5.203514 2.2561262 2.191635 6.2808394 1.6005418 -2.5727718 1.3099186 -3.3169918 -2.0678842 3.1036038 -2.5700083 -6.1473513 -3.2757316 -4.1579723 0.47553745 1.0722903 0.78024685 2.6484072 -0.47271705 3.7007434 9.78538 1.9379356 -1.8641548 -1.6578101 0.32951277 -2.6782982 1.4770977 -0.61398816 -1.9370922 -0.49546385 -1.4959562 -1.5346837 3.9936306 0.14334394 -0.00045578182 2.7125473 2.2080436 -5.494887 1.6475171 2.2024138 7.0676665 4.8781605 -0.82352877 -5.6459765 -0.65641487 4.000027 -4.181415 0.38446414 -3.9548402 -1.3599737 -0.7034629 -4.0472097 -0.25331512 -5.171968 -1.7064784 2.8482563 -0.2252365 1.4895413 1.1220171 2.1826153 -1.2028718 3.6959934 4.614025 7.476353 -2.1306396 1.2194222 2.8879108 -1.079442 -2.0512383 -7.827718 -0.09995121 -5.4261026 4.2084584 1.9072943 -0.2814836 0.59833056 -4.386727 0.89017034 3.011326 3.2070363 2.035227 3.716052 -2.0655928 2.0995443 -4.3642073 0.3072488 5.411851 2.9990852 3.433685	(E)-2-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
5984	-0.8064401 5.636815 2.284711 -3.368378 -3.2085402 -7.1283574 -2.382439 0.95381206 -1.0488914 1.618818 3.7206547 -5.080697 -1.8306848 0.7565737 -0.6739031 0.24415013 -0.15460786 -0.97013545 -8.176932 3.0835576 -4.3171268 -5.1002603 -2.123989 -4.140528 -2.510669 1.991217 1.9849044 3.3622792 -1.6647769 -4.5697894 0.5595308 -3.5514464 -1.2111832 2.886089 4.0092406 4.161672 -2.0749176 3.8639505 -2.3889976 3.2871256 -3.0301535 -0.8611328 -0.7753349 -1.5161711 -2.1985395 1.6261036 -0.034681603 2.9878001 -1.9691298 4.7741218 3.6200247 1.0875652 1.4404196 1.1688194 2.6888075 0.28816253 1.8502054 2.575267 -1.0753517 -1.9066203 -0.46325505 -4.2436295 3.344853 3.9544587 -1.4699993 0.089119524 3.1579335 0.6977797 -1.5320851 1.1004388 1.0707365 4.264833 -2.080744 0.63953614 -2.4841945 -0.852082 -2.5632994 1.6409737 0.31369278 2.1299307 -3.2059975 -3.109294 -0.09151475 1.6784202 2.2978852 -3.4930038 3.4343095 2.9626462 5.5844274 0.28329176 0.035523467 -2.6638377 -0.06732734 1.5413381 1.6661553 3.591219 0.45701364 1.1481133 -2.4311013 0.5348343 3.3400352 0.412633 -3.8143528 -3.9645011 0.33017376 -2.8047936 -3.6666968 4.621387 -0.028510727 1.1937735 -1.1904657 -3.2710102 -2.1623654 -0.9047393 3.3102 -1.926308 -2.6852026 2.4522636 1.9135302 3.1347268 1.5760448 2.264669 -5.2668147 -0.13389394 0.45903242 -2.0781932 3.6883273 6.0144873 -1.964192 1.298059 2.5202887 2.5331686 -4.1050477 2.8558528 5.400858 -0.7457315 -0.6874763 -0.054241583 8.222468 0.2752052 -3.1289585 -0.42731458 0.31545502 3.4262767 6.114116 -6.7711897 -1.3166313 2.9667354 -1.1292123 1.2603347 1.0762691 0.6703645 -5.583416 1.0487746 1.7091404 1.7187096 4.8115864 3.7419586 4.6813726 -1.2382853 -3.9976373 0.30460095 -1.3729854 -3.095204 0.9193649 -0.07244452 6.850339 -0.42764175 -1.6599256 2.5662806 -0.1749041 4.283997 2.2169755 -2.0054076 -2.8816164 0.7130548 7.0070815 6.5175104 -2.9514627 -5.2260923 -1.7065747 -1.3716102 -4.994051 2.3045156 1.7786654 -0.28095198 0.6843273 0.216175 2.7933247 2.0154438 2.2907822 4.3669252 0.92865884 -1.0203995 0.8191245 2.2364712 2.8674495 1.6287358 -0.5243283 -0.961115 -0.4252699 1.478483 2.751523 2.156804 3.2780406 -0.7845648 -0.84695244 0.64537764 2.0249593 1.5264437 3.739497 -0.8184042 -0.48228556 0.4413801 -0.46295035 1.990319 -2.7453709 0.6111983 4.107093 -1.8614504 -1.0473 1.405864 0.017693667 3.4008367 -4.8641047 -0.437562 -1.9963802 2.9562483 -3.0696738 2.9300547 0.933109 1.705104 -1.7678404 0.30843002 2.2114701 -3.033566 1.4827497 -0.17562498 -3.7309775 -2.4272776 -0.44095218 -0.4648734 0.8219323 -0.94444275 5.2181597 0.4099508 -2.6804774 -0.55108774 -1.3541625 1.952582 4.0753393 1.6938154 -0.47227445 2.79758 0.788634 -2.0106785 1.4591446 -2.2500212 -0.87429655 2.2688842 0.7938269 -3.814684 0.4065335 -0.79986775 0.6616921 0.9260768 2.5776808 0.14175856 3.504203 -4.2609982 1.3258462 -0.05890426 -3.3482585 -0.25694734 6.2966127 5.8913527 -1.2504253 -3.635921 0.3689731 0.6771347 -1.0058361 1.1883049 0.3217927 0.7603289 5.852698 -1.4322805 -2.1963825 1.1992148 4.538366 2.112393 3.0551856 -0.9672861 5.7594695 -4.81825 -0.89185315 -5.75875 -1.8762056 0.50483114 3.7380545 2.7061079	Keto-D-fructose is the open-chain form of D-fructose. It is a keto-fructose and a D-fructose. It is an enantiomer of a keto-L-fructose.
11488689	2.585121 8.297326 -5.1343217 0.39412242 -5.615159 -5.555545 -0.24376208 -0.53029776 4.44372 5.3020964 2.0905638 -3.7052598 -2.2883239 11.131192 -0.5308136 -0.16286576 9.744715 -0.95104194 -11.191516 9.549382 -4.566468 -8.61942 -10.302045 -0.8873747 -6.86597 1.1133808 0.9720927 7.653591 1.4313203 -6.77129 0.008251257 -1.0816871 2.7322545 10.004898 10.536367 -1.512568 -1.8575592 3.9384995 -5.9594398 -0.7082636 -6.710003 4.0577 8.950585 1.8132145 -4.338241 -0.36927834 4.1141596 -1.3882995 -4.8307643 1.809351 7.1571226 -4.004457 4.390983 1.7492485 0.5400487 5.630463 -2.1694171 2.2463543 -3.7370443 -2.5395675 4.773213 -2.0573475 -3.300684 10.233751 -6.1077986 -2.4081805 1.8618127 6.6070256 -1.6221919 -4.6534557 -3.4746287 5.6020765 -3.7745419 -2.9188142 3.703257 -5.91755 -7.69573 9.833714 6.324622 6.6795573 -2.1146412 -6.458008 -0.69884497 9.086997 0.20199385 -3.363862 4.58825 -2.378818 11.00134 -7.547657 -0.562834 -1.142159 -3.8637094 2.888806 -7.6774983 5.7748847 1.4807869 -0.95091265 -4.8228683 -3.0576894 3.2660143 -7.4685583 -9.86782 0.5526843 11.773607 1.5687594 -1.2885735 -4.2788615 -6.2920218 9.575617 -4.755162 0.38771886 2.7538807 -3.062972 9.629177 -6.2135916 1.1086513 0.8955674 5.8409424 6.544942 2.4754057 -0.6201539 -8.198631 -1.1891555 8.511239 -11.315574 11.590869 5.9836087 -2.7458086 7.237762 4.1202593 0.56277275 -12.788703 6.2843947 15.973731 0.8440559 8.497119 -0.38963687 7.1770267 10.218141 -2.4535327 1.6326823 2.666076 3.6716347 9.367785 0.1887934 -9.797248 10.459836 -4.176747 0.20098007 3.6306121 0.46832624 -8.03015 0.5036164 0.084235474 -2.773627 10.655454 3.2744 4.8340635 -7.278921 -7.7109694 0.086076535 -12.3874035 1.0632939 -5.937051 -8.742952 18.449297 4.7566876 -8.340803 -4.151954 -1.2633634 2.284839 8.09215 -1.332958 -0.7193972 -2.158101 4.3826885 8.00397 -1.3553306 6.7050924 -2.0546803 1.1592734 -7.1863103 -0.64639044 3.7948732 -3.308487 -1.4758451 2.425424 0.95212734 -0.8942256 10.769505 4.952788 4.4913454 -1.5861244 0.4017772 4.862104 6.586046 0.9946451 1.211975 3.4195166 5.492315 -3.7118685 4.7717566 6.0744214 6.964167 4.5848846 3.10359 -4.657683 1.9389545 5.139634 5.6604013 1.4038967 -0.30825114 1.3521338 4.9719977 4.4442644 -0.880772 0.11982025 -3.8247705 -0.76690835 4.8846917 -10.108853 -0.92803955 0.2859461 -7.0112114 -8.265867 -2.160307 -3.3712003 -1.4211917 -1.0713385 3.4478347 2.229648 4.6431146 2.2347353 -1.6790289 1.1245666 -0.16280627 2.1892378 -2.634296 -5.2880526 -2.1943557 -10.293034 -8.587586 2.137622 -1.3509226 -2.4981046 3.218134 2.0900936 -3.8104937 -5.213444 5.879111 4.3057966 -1.2730794 4.5792727 -0.14917421 6.102717 4.5767045 -7.4562106 -1.7071123 -1.4279959 -5.212612 -2.9101903 -5.687359 1.3576155 -6.035153 -6.021268 3.2466471 0.40892938 5.605489 1.4825753 0.42211497 -0.019168131 -2.119545 8.154538 10.517113 -0.6769465 2.2244048 -0.8802471 -4.0045767 -5.851877 -7.862987 -5.6429944 -5.671238 4.420813 4.9406753 -8.853979 -8.102516 1.1430748 7.322979 3.9202204 1.7623426 -7.387606 15.19732 -0.16537285 0.054421455 -11.354902 2.828943 -2.8220267 3.7090442 5.256278	Rostratin D is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ketone, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a dithiol and a diol.
9060	-2.2488556 3.6254969 -1.758922 -1.1710247 1.0788338 -5.600645 -2.9439034 2.2103863 -2.9065874 0.44087857 2.4174752 -4.1339393 1.4884958 3.5597136 1.7265742 -1.2429891 0.90097785 1.3685008 -7.271044 4.4252844 -4.0508614 -2.394077 -0.65085137 -4.0805044 -0.27837667 -0.16369396 -0.71823156 3.2107787 -2.4396663 -3.2305846 -1.828853 -1.4069494 2.9401689 1.3098891 0.7760422 2.8960412 0.9956076 2.772899 -0.2800281 2.793791 -1.3740834 0.9369639 0.46007007 -1.9864897 -3.1806939 -1.0889531 3.1517808 0.030132052 -1.3951942 2.4919484 3.335437 1.1179491 1.2455835 2.0559163 -0.4871577 -1.9504926 -1.2787653 -3.14613 -2.919601 -1.2453445 -2.5167387 -0.5052258 1.7188903 2.237769 -2.9835505 3.2595625 -1.2587587 0.7450677 -0.84144664 1.5194665 0.07627115 3.7632203 -2.0605676 -0.6172266 -1.5818586 -0.0392581 -2.523051 2.4488487 2.1376777 6.372548 0.14912716 -1.0470514 0.81290156 1.7046647 -1.2303752 -0.93175364 2.2547064 -0.358716 3.1535244 -0.2710759 -0.8939238 -1.7412106 -1.143597 1.430856 -0.08678475 1.2006855 -0.9227109 -0.12656844 -6.0719213 -0.5485008 -0.9851541 -0.50005484 -3.7724776 -3.0042849 2.4095352 -1.1854656 1.9726286 -2.7119286 -0.07312336 0.63789 0.23193903 -4.900994 -3.7655573 -0.77642715 3.5224051 -3.213647 4.8112307 1.755801 1.7474232 4.916358 0.59239316 -0.5429544 -5.1326113 0.15225555 4.600079 -3.799664 3.3155034 4.3903003 0.881245 0.91884923 6.701649 0.017012767 -5.197716 2.0905037 5.746489 1.526638 -2.2011638 -4.3918324 3.333328 3.7994614 -2.2851555 0.3453145 0.7166699 4.1466975 8.263928 -5.165261 -1.1461953 1.3121504 -4.9042025 2.602862 5.3435283 -1.8628104 -9.019608 1.0006768 -0.8103605 0.50667226 4.5813894 0.52158195 1.7155836 -4.896051 -1.4880075 0.93645316 -1.804349 -4.435841 2.7299733 -4.627773 6.7483525 2.3577247 -1.0127605 -1.670529 -2.5334253 0.25463116 3.8121903 -1.4132441 1.9166789 -2.5150013 4.8812113 0.9712846 -4.136356 -4.010616 7.130724 -1.8920648 -3.5978796 -0.9367567 5.30665 0.54941493 -4.976162 1.620054 0.025407165 0.37836766 7.0244117 0.7719183 0.5541835 -3.0834558 -4.135988 0.8244331 2.3996463 0.18512043 -0.97548544 -2.5814924 -0.7808135 -6.912367 2.0486875 0.27944052 0.05671172 0.75614923 1.9781859 -0.81730473 5.0477185 2.8703923 -0.20341498 5.3968005 0.5527381 0.30217066 4.5435076 0.8374003 -3.579296 1.7988241 0.5056293 -2.2900932 -0.088136025 -2.8495512 -3.5550957 -0.71814716 -7.2934685 0.5402043 0.8135642 -1.7096381 0.009063423 -0.39673296 0.37536553 5.351213 0.31490898 -1.7028635 -1.0256904 -0.11167352 0.30550683 -0.12794207 0.79976916 -0.42950937 1.4672632 -3.1736743 -2.0664015 -0.35220054 0.022207027 -3.2156923 0.6721119 -0.11042593 -2.6952949 2.7473793 2.3315022 4.0806265 0.24359554 0.36421072 -4.4488897 0.66825515 3.781595 -5.6405535 1.537457 -2.5481107 -0.86558336 -2.7737145 -3.4887404 1.3678304 -3.1972227 -0.50985426 1.6069899 0.9557885 1.4033105 0.62044966 0.32796794 -0.40838063 1.1349258 6.3732934 7.1081934 -2.5831597 2.49331 2.2808557 -1.3348801 -2.4257617 -4.1237097 -5.2688127 -3.5469115 4.1572943 3.446636 -3.8228536 3.0280542 0.49057913 3.9204507 -1.5229679 4.062166 0.32861125 4.4801702 -2.8808398 0.41251427 -1.9342139 0.7568866 0.7015342 1.8765492 2.7656975	D-tryptophan is the D-enantiomer of tryptophan. It has a role as a bacterial metabolite. It is a tryptophan and a D-alpha-amino acid. It is a conjugate base of a D-tryptophanium. It is a conjugate acid of a D-tryptophanate. It is an enantiomer of a L-tryptophan. It is a tautomer of a D-tryptophan zwitterion.
5459760	0.1414474 1.1687585 0.91572297 -2.0444548 -2.6447048 -3.5376027 0.46195504 1.6764798 -0.70493746 2.1845763 1.392869 -1.6723822 0.5876262 -2.5275059 -0.6436393 -2.0149353 0.42711055 -0.28674352 -2.6806633 0.7182734 -1.2727247 -4.3092732 -1.4851218 -3.273322 -1.0346956 0.65309894 2.103327 2.9165337 -1.2555734 -3.2598903 -1.887528 -2.7142544 0.35938597 1.2288735 0.9189493 2.410062 -0.52090406 2.842937 1.0922759 4.737087 -1.325035 0.9404554 0.56083626 -0.38141406 -2.0504613 1.2556685 0.15535401 0.29518294 -1.4602339 1.1949918 3.8521914 0.35023597 1.2824353 2.5808845 2.7719476 0.45847845 0.61738485 -1.16622 0.24509071 -0.3531106 0.64750063 -1.27576 0.124342345 0.6098085 -2.6092734 1.9972677 2.0651433 0.12084824 1.5143373 0.5949823 2.5817068 2.2449431 -3.7187839 -0.5126958 -1.641036 -1.6152512 -3.2355723 -0.6004846 0.50594985 1.2155668 -2.6706958 -3.1468294 -1.1551414 1.1701338 2.600128 -1.5177977 -1.0244478 1.5777924 0.286524 0.34652382 -0.48970318 1.247865 0.6912346 2.9150734 -1.4866159 0.6268031 2.1333578 -1.7165027 -1.5871412 -1.2121991 1.8193378 -1.1320138 -2.0309322 -2.1047359 -2.1807222 -1.1962773 -1.7963201 -1.4583744 0.6425548 2.5686584 -0.18605936 -0.8060794 -3.2195723 0.5378834 1.3893521 0.3219054 1.5550975 1.5817801 0.6272551 1.7781216 0.96049196 -1.0912187 -0.35939384 -1.5413382 -0.21052735 -2.275553 3.5919716 3.1986675 0.12971604 1.5049632 2.6553752 0.043195806 -3.9397926 2.654592 2.2555306 1.0752684 -0.07483479 0.29735464 5.940239 1.3260788 -0.27648067 -0.74931234 -1.7914947 3.117087 3.7681441 -5.0745606 -0.31004307 1.824407 0.15438844 0.54295915 -0.24027407 -0.027566977 -2.820704 -0.56559724 0.9245486 0.65013087 3.5176926 1.1716642 2.888592 -0.91339064 -4.841478 1.3326117 -0.12050812 -2.9374425 0.217193 -3.1772664 3.0862803 2.7910297 -3.3323243 1.1307096 0.10027245 2.3683968 1.6692055 1.067554 0.19142543 -0.5583909 3.571708 4.041592 -0.5780134 -3.3117905 2.5237873 -0.85283333 -3.27883 0.8031648 0.32310182 -0.046821967 -3.7988548 1.5527071 0.46390596 0.82867694 2.812789 3.4508328 2.1124632 -0.5065104 -2.006196 0.42076272 2.75626 1.4120362 0.38775992 -0.5301232 -4.3348656 -1.1791822 0.54250664 2.7521346 -1.1839287 -1.3800066 2.33544 0.6650946 1.7443241 2.0575898 0.25605872 -0.21247898 0.85136914 -1.0181029 2.804357 -0.00030758604 -2.6401024 -1.9466294 2.126404 0.9286099 0.48618028 3.736864 -3.1926534 1.9530011 -3.8406215 1.1939479 -0.01704099 2.0353994 -1.9866159 0.6824032 1.0890955 1.8277619 -2.7508006 -1.7664326 0.9071602 0.23296869 1.7870411 -1.7154068 -1.9315765 -0.8731782 1.7950606 1.1605626 -1.0475842 -0.7052375 0.7142272 -2.5562541 0.124441534 1.1279151 -1.8348045 -0.09191683 2.9598305 1.4177973 -1.014137 0.6195702 -1.0920621 -0.10048318 2.0253103 -1.1183878 0.7439249 -1.8096638 0.58999383 -4.0016365 0.07488685 -1.4147239 -0.75024074 1.3898305 0.44536635 0.8018062 1.5490651 -2.1142485 -1.3721989 0.8849512 2.8054173 3.9310615 1.2450072 -0.39595753 -0.6400646 -1.1956781 -1.4270266 -0.30492094 -2.842515 1.4793185 -0.014808625 -1.4679524 0.834053 -0.84506714 1.4182744 0.14550951 1.1534055 -0.1493707 5.150223 -0.07751772 1.1806318 -1.3169621 -0.00661058 -2.722121 1.0192977 -0.12608458 2.8786073 1.8825837	Acetylpyruvate is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of an acetylpyruvic acid.
87421689	5.195426 5.9071026 -2.8088713 -3.9984095 -5.5449753 -11.607212 -7.211029 -0.90105367 1.704815 9.606028 8.018063 -10.302046 -2.7928913 13.354638 4.1820765 -0.32638568 6.8096185 -4.966095 -12.195068 9.41472 -13.394471 -10.262572 -10.394796 -4.3733664 -11.624356 2.603094 0.92257726 18.729376 -3.9773757 -6.9813113 1.0353633 2.0658288 -3.7302208 9.364268 13.618514 2.4806695 -3.9970233 5.8895483 -9.347305 0.5072873 -5.5705576 1.5225258 12.178152 0.82242024 -3.8370762 -4.5714493 5.9317236 -2.241752 -2.8216 10.265606 7.3396735 -2.7680364 8.48174 -0.23935832 3.4021602 7.7002397 1.6714766 8.020277 -2.6537235 -2.0455885 6.608316 -10.939657 -1.6718905 13.296442 -6.438073 -1.395859 3.9755185 4.6690707 2.9611936 -3.74889 -4.4324923 4.62351 -6.3711495 -1.7305163 2.6421876 -7.1420374 -5.662538 12.822314 5.8128285 8.252243 -3.3372905 -1.8274391 -0.42054665 9.809914 4.1215415 -10.198884 4.2686315 -2.7004077 17.17918 -5.5079155 3.2617254 -3.9383833 -4.5453925 3.1872025 -1.7469258 7.9002175 -0.08646795 1.1305698 -5.654 0.75114095 -1.148928 -8.3155 -10.65811 0.7181114 5.389505 3.422994 -11.41559 -7.9306436 -5.998499 8.707263 -13.409071 0.26259387 3.070355 -0.5922506 6.470869 -6.009398 -0.6518154 2.1901531 5.8909683 11.992664 6.526024 4.9230947 -5.8418446 -4.030024 9.042277 -13.245014 13.804395 6.553259 -6.573827 8.717161 8.192702 0.25407496 -10.218579 3.5625489 8.234291 1.3658284 6.524608 3.8505876 11.249261 6.354822 -10.346753 0.8804635 0.6092448 5.2523246 4.525841 -8.513352 -6.986333 6.246757 -5.526382 0.8184447 -2.9707835 -6.080626 -6.088801 2.2115905 5.7760525 -2.1519527 6.019443 5.4392295 8.392399 -2.9862363 -7.696554 2.2133696 -8.360619 -5.021865 -11.8138075 -2.202142 10.186855 1.0378058 -5.7110233 -1.8864253 0.8662517 7.568696 1.5917773 2.3317802 -3.979661 -3.007356 3.5143335 13.465313 -5.476204 -2.6424532 -2.6257463 10.56836 -7.8884134 0.7168119 7.92779 2.4838393 -0.8033923 0.96131855 5.4572554 6.4651456 8.588298 10.515524 6.613569 -6.404765 3.547981 -0.15768391 8.587701 2.1895137 2.2108088 3.1919825 3.0957751 -1.5438199 10.744607 9.8668165 6.56977 7.271136 2.4347827 0.21001409 2.7809749 7.611091 -0.16249551 -4.229705 -8.194751 -5.4970756 0.7892072 5.224078 1.1989733 -4.5799785 -1.5338727 -0.93513286 3.0393367 -6.6655693 -5.8201427 1.4617081 -1.1800499 -9.136137 -5.270666 4.1862793 -0.72867763 9.912388 0.1975438 2.154676 4.955243 -1.750376 5.3234367 1.8417675 6.8874016 1.471841 -3.0024548 -9.123836 -6.792448 -1.5476145 -1.9687032 1.8854873 -4.3103533 1.7017671 -0.13795133 2.7757385 -4.1455593 -6.1950994 3.5584917 3.17631 -0.8427012 4.3156395 -1.720702 7.0037274 6.89459 -5.27803 0.86928755 4.421787 -5.618791 2.1088364 -4.343812 1.2266254 -5.0080123 -4.299584 2.4814703 -1.8196348 6.088694 -0.991353 -1.3854699 -4.409971 -6.7677126 8.745244 12.761578 -1.8336844 -0.69661 -3.491895 0.933406 -8.497049 -12.005686 -2.9061697 -0.27417603 4.608701 6.7871313 -9.79206 -11.242409 -1.9523208 13.505368 5.077123 6.2143364 -1.855166 16.522217 -4.9779634 -5.473078 -14.509903 -1.3585525 -3.2435963 3.4268556 5.4940343	(24S)-hydroxycholesterol 3-sulfate is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. It is a steroid sulfate and a 24-hydroxy steroid. It derives from a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3-sulfate(1-).
46931155	0.44733724 21.89662 5.823302 -8.241503 -13.927427 -32.3833 -0.036647074 -1.5034987 14.250618 7.067203 4.3829036 -6.9234843 -13.606239 6.9404006 2.3187406 3.5857422 15.011389 -5.8324966 -37.991966 23.06551 -10.074927 -32.285976 -21.502466 -9.996146 -10.815151 7.627278 9.289308 15.8389015 1.0745195 -12.263101 7.506189 -13.846683 -0.5497174 18.041466 25.642265 4.6656876 -7.3979383 19.860693 -4.0749106 1.3315452 -21.27381 14.228833 10.402582 -3.8741255 -8.12799 -1.7671926 -3.617146 12.897567 -13.797734 26.619505 15.531843 -4.734389 11.257467 5.157531 11.927165 10.2642 -2.0688238 25.028133 -3.4919307 -4.4408994 13.9235735 -15.924722 4.303779 27.426012 -12.721864 -6.752361 15.761261 5.57532 2.9766605 -9.485199 -0.95405793 7.540657 -19.094446 1.8853803 2.8479424 -4.579855 -17.029945 20.81541 3.4936883 11.789897 -16.974117 -15.399227 -3.8853533 8.218856 12.061866 -12.810969 11.959085 6.24556 18.990417 -1.7986329 2.991599 -4.580651 -4.1329207 6.7343707 -2.2320893 9.291809 11.817108 -0.25463003 -9.446308 -8.177318 17.930449 -6.715219 -22.21617 -7.398775 12.5118475 5.5324774 -8.969453 5.1593986 -1.1035573 12.371266 -10.953684 4.0165153 4.9781256 -2.745438 29.152596 -14.266911 -10.60485 9.841838 17.41157 11.603683 6.115939 7.9586196 -23.960312 -7.0522614 13.819288 -24.864037 18.350056 23.27004 -18.935905 12.768354 -1.1172967 12.238587 -31.234247 21.452631 39.61227 0.037697576 4.5473204 -1.2349212 37.094894 19.27102 -9.927325 -2.314226 4.430692 11.156735 30.342402 -25.727428 -14.373132 25.11437 -12.303451 2.2331297 2.3364856 12.781721 -21.009825 5.3644457 8.537077 12.800498 33.673683 21.59427 25.608023 -9.478918 -25.76287 -5.6466703 -14.162901 -2.1954718 0.093466386 -6.95946 45.16367 6.1602535 -19.783121 1.0631152 10.011317 13.254724 16.6862 -8.829734 -8.393108 6.208335 33.621254 27.290945 -9.492178 -1.6823946 -13.899244 -6.075407 -22.427645 9.639253 7.505804 3.0585437 1.6298227 -4.5304446 12.4916315 2.1796756 17.846308 13.938475 7.522523 3.680094 3.8834124 13.657257 17.773455 4.8487883 8.686158 -0.07773076 -1.2044954 7.150566 11.48491 21.292204 11.421887 -2.5831804 6.809039 -6.5264373 4.6206098 13.269528 12.366033 -1.203225 -13.198911 -5.2936954 2.5576468 7.866019 -6.563673 -3.2754338 14.302696 -2.5256817 1.4150146 1.6972032 -6.316005 23.141504 -20.219765 -13.683637 -13.4437895 16.083483 -0.88854045 12.563401 5.3965073 7.705353 2.324294 -1.2868997 3.9689517 -4.0283003 14.001662 5.639849 -25.803015 -21.539545 -0.056649342 -2.0628479 -7.1657915 0.34297985 15.867357 -5.6491885 -4.264094 -5.804305 -8.963278 -2.841843 15.220515 6.2246537 -9.427673 11.434938 9.197049 9.698836 6.0660453 -20.59096 -4.9846516 6.203902 -14.384213 -11.546354 6.086473 1.6485946 4.002883 -7.9736037 14.3623295 2.2813091 16.168413 -10.879977 3.4335055 6.8433 -7.7407227 5.293728 25.885986 24.438257 -4.342323 -8.17048 2.9555197 6.6000514 -3.362848 0.40704662 3.5400343 2.4566722 14.407759 -13.328926 -15.803163 -1.480247 18.501617 2.0275443 14.731979 -22.021946 38.000156 -7.011025 -2.6200356 -33.0979 -4.2161546 -12.482821 19.455198 14.356932	Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo is a brached tetrasaccharide epitope consisting of four 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residues, linked as shown. It has a role as an epitope.
6431631	-2.0642781 1.1517192 -2.2236013 0.060343526 -2.7068045 -2.355275 -1.5677664 -2.4399624 -2.5473323 2.2266161 3.8778887 -3.5165882 2.4704087 7.786047 2.8216195 -3.271095 3.235519 1.2994058 -9.7834635 6.7568207 -1.7838922 -1.1206259 0.85821986 -2.627059 -4.975623 -0.8133701 -4.6318274 5.696691 -0.6579753 -6.101963 0.5462543 -0.37807652 2.2930055 8.28144 3.0126371 0.88039106 1.4336678 5.8826594 1.2171454 -0.9220725 -0.77178514 3.7988682 -0.6364119 -5.120423 -2.6392298 -4.2033076 4.9173126 -4.451233 -0.6854435 -0.079606235 7.354004 -2.8310018 3.3122032 2.4253826 2.6746182 2.3383718 -1.6247658 -3.1263359 -3.2038245 -3.2354002 0.90294605 -3.268127 0.3565056 8.223108 -0.60203236 0.22200581 1.1570024 -0.26891223 2.0235257 -0.37648112 -1.6181049 2.2581847 -6.1447167 1.7474573 -2.195738 -0.47738734 -4.994333 4.230182 4.489879 3.4680483 0.37428534 -2.3384504 -0.3819833 3.6677213 0.516635 -1.6309339 1.434768 -1.2571464 8.150117 -1.0446731 -4.630092 -3.8935475 0.6983975 -0.16133474 -0.76641846 2.1376486 5.1645164 -1.0390108 1.4639026 0.39943656 2.5958002 -3.3278978 -0.57290524 -1.9780272 -1.1425612 3.5045118 3.2174895 -5.319313 1.0730722 8.694666 -3.6442993 1.5881963 -7.1438923 -2.5761263 2.5636086 1.9605999 1.1914598 1.1186931 -0.4019598 1.7407811 3.3222346 -2.8581412 -1.6100459 1.2287202 3.9362216 -10.446287 7.82097 5.379272 0.4244077 6.263379 3.875352 -3.7301157 -7.1297193 2.4536424 4.408228 1.7367728 0.26923114 -1.1250689 2.4649146 1.3389133 -2.833423 3.8991604 0.18263191 -0.3980395 7.099629 -6.65755 -3.5232055 4.147045 -4.602499 1.2099731 1.7625432 -4.3035774 -5.8550615 4.2478585 -3.7403946 1.4073856 0.45122117 2.9237416 4.2849092 -3.9642057 -1.0729355 -0.8555877 -3.5195048 0.45633414 4.226787 -2.7102304 7.5509853 7.305818 -4.0315385 -0.43933195 4.8988056 3.9380648 3.4989185 2.4297464 3.9565432 -4.0463037 7.4032497 2.2252853 -4.7474203 -1.7278574 3.247992 0.5991294 -0.95914763 -1.9202669 3.1541963 1.044415 -9.394597 5.482853 1.7303864 2.0569766 7.2870884 -0.04060462 -0.32685202 -4.1673446 1.3041039 -2.0700264 2.6389017 -0.03952542 1.883517 0.7370928 -0.49183446 -0.37624282 1.7587159 2.611206 0.054020207 -0.9627639 -0.30981502 -0.19559127 4.2788963 3.6885324 -2.681538 4.705867 3.489798 0.9484179 5.9310384 3.7641637 -3.5432935 6.809054 0.39958224 1.3762529 3.1991332 -6.458719 -3.6032197 -3.0362477 -8.024806 -1.8810301 3.6771636 -1.3172771 1.6269344 -0.94779694 5.2016053 10.347772 -1.4654624 -4.9369974 1.7814093 5.028053 -2.1718526 1.5202875 -2.6184082 -0.8366554 4.2301035 -1.2656302 -1.2136596 1.2437224 -4.2466474 -3.6776888 4.085343 -1.0318599 -6.5977855 0.23820208 -0.37971473 3.525052 7.3994765 2.051192 -2.6233392 2.2000694 1.3923757 -1.5855085 0.6486081 -6.1269913 -1.4179282 -0.7103462 -6.043851 1.6230967 -0.5450232 -2.1609201 -1.8437378 0.81395966 1.4153217 1.2781622 -1.0027847 -2.3430672 4.8958373 4.103427 6.811468 -6.1373987 0.8504254 5.4459157 -0.6979 -2.1040378 -4.650205 -3.1391659 -6.949639 5.7305593 3.4713988 0.43319505 3.5896735 -0.92063004 -0.3465442 -0.10658025 5.20864 0.21299797 6.5938435 -4.632225 2.1152651 -4.7521577 -2.2449105 4.3061233 2.9530313 2.171686	Bis(trimethylsilyl)isovanillate is a benzoate ester that is 3-hydroxy-4-methoxybenzoic acid in which the carboxy and phenolic hydrogens are replaced by trimethylsilyl groups. It is a silyl ether, a monomethoxybenzene and a benzoate ester. It derives from a 3-hydroxy-4-methoxybenzoic acid.
681	-1.152866 1.295597 -0.65620893 -1.8338201 2.461346 -3.8186948 -2.7257586 2.3457663 -1.3585582 1.3036348 2.396495 -3.919879 0.7503408 4.032424 2.0760298 0.49806064 1.8498484 0.735594 -5.366166 1.6132748 -2.4394279 -2.8641877 -0.44181156 -4.207783 1.5253251 0.4030971 -0.23256883 3.9114504 -1.8857327 -1.0125128 -0.28883854 -0.7554778 1.7076812 1.7348274 0.08419052 1.6575142 -0.28450647 1.6165969 0.15625824 -0.18214056 -1.2419944 -0.47477227 0.48548853 -2.4277515 -1.1610572 -0.8284075 3.2362359 -0.6143217 0.6309358 4.1019645 1.5037229 0.7385214 1.0590656 1.7177209 -1.7344006 0.27853194 -1.9553747 -2.0622594 -1.0424052 -1.6791954 -2.2991045 -1.0268304 0.87887746 1.3135223 -0.04804066 -0.3202744 0.12853697 0.7183339 -0.9199548 2.4954033 1.5415839 0.2892238 -1.0974602 0.81178147 -1.5617907 -2.4058003 -2.385308 4.148023 3.5724661 3.653794 0.035354167 -1.8045686 -0.122703105 0.35798955 0.4701402 -0.7316057 0.603052 -0.49430323 5.0414977 -1.4438454 -0.65072227 -1.7008971 -0.7688131 0.016936116 0.2608333 0.3561656 0.23871543 0.10445154 -2.6074338 1.1243582 0.8991573 -1.6093233 -3.2118921 -1.1319525 2.5079858 0.40268946 0.45542836 -1.7149887 1.4039439 -0.19447884 -2.5831687 -1.5000745 -2.3952255 -0.5155743 3.6099038 -2.9429586 2.0267537 -0.8603104 0.807795 3.4656556 1.8831077 0.61718416 -4.343491 -0.7493756 3.1452553 -3.583302 2.0836582 3.4119146 -0.9228711 1.1313832 2.5312626 0.15300542 -3.0662994 0.16684707 4.486784 2.4015129 -1.5352249 -1.3120409 3.926664 2.8063798 -2.165841 -0.2873646 0.16036975 2.279679 4.9701014 -4.533736 -1.9089638 2.061206 -4.950542 1.8210118 4.897065 -1.3216349 -5.4958797 1.137582 -2.7899315 2.2808785 4.125923 1.6969817 0.6102989 -3.1675377 -1.6776364 0.11095547 -1.286465 -2.4783168 3.8033829 -1.5656171 5.8589587 1.7833649 -0.6947183 -1.6489518 0.05151527 1.0765712 3.142052 -1.0187356 0.9666647 -1.504319 3.3475237 0.3251746 -4.1672254 -0.39250064 3.3929806 -1.4604852 -4.424478 -2.239976 3.554664 -0.019558996 -1.7784708 0.71494746 -0.2038757 1.4169992 4.2729783 0.73208004 -0.0111163445 -0.71519303 -3.80472 0.88785726 0.99767166 0.42162743 0.24445596 -1.2482406 -0.6140513 -4.915118 1.6617343 1.3451221 -0.75822115 -0.718386 -0.7194071 -0.3872375 2.2881224 1.0533468 -1.1157422 3.1073854 0.57089573 -1.0528693 1.2551345 0.22069086 -2.0707803 0.96493614 0.008222245 -2.0708165 1.1008571 -3.5221708 -2.4808488 0.5606456 -4.6455374 -0.9967009 1.7095326 -0.9892553 -0.45849758 -2.3756607 1.299275 3.8063214 -0.05573995 -1.0114015 -1.7531083 1.2060302 0.45462024 0.602166 0.7972633 -0.66571236 0.28410792 -1.9029338 -1.1878581 0.6804357 1.8796662 -1.4945611 1.0731242 -0.23126736 -0.7067226 1.5547864 1.6307135 3.0563536 0.50380605 0.89999115 -1.6747508 -0.817194 1.3238035 -4.799506 0.24622124 -2.438964 0.63274014 -2.641923 -2.6259053 1.1375594 -1.8872916 -0.31689984 1.1474538 0.520478 1.4424634 2.3315527 0.34373766 -0.0801474 0.2634488 3.8460214 4.358913 -0.76613176 1.4702332 1.6756824 0.72437584 0.24844554 -3.2637548 -4.632147 -2.2768497 1.5301551 4.157853 -3.1252337 2.2739537 0.13173392 3.258021 0.2953897 1.5180122 0.21616416 3.2539644 -0.54982924 0.9777877 -2.8957875 1.7204627 -1.192533 0.92322546 2.2658157	Dopamine is catechol in which the hydrogen at position 4 is substituted by a 2-aminoethyl group. It has a role as a cardiotonic drug, a beta-adrenergic agonist, a dopaminergic agent, a sympathomimetic agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a dopaminium(1+).
132759	-2.8080587 1.2416998 -1.997214 -2.40528 -2.428467 -4.586142 -3.252091 0.9925251 -0.47550696 2.521901 5.147438 -5.527563 1.6124492 6.799594 5.1104617 -1.0000496 3.867254 -0.684613 -8.768242 1.8862783 -0.5717823 -4.3957334 0.28215408 -5.701058 -0.29892588 -1.743587 0.29129058 8.028286 -2.1473136 -2.4805448 0.40207344 -1.4420508 3.0769005 2.8615928 1.8476543 4.200326 0.6442575 2.1134975 1.3489916 -0.7882405 0.615631 1.9971967 -0.9641898 -6.1701126 0.105288625 -2.083109 3.9141977 -2.3701558 0.9011363 5.085688 4.988339 -2.3113747 3.445444 4.84684 1.8538975 0.614267 -3.986477 -3.0172477 -2.2370305 -2.9629261 -0.33239806 -2.9737391 -0.7634634 3.9813278 -2.4736063 -0.034490645 1.9607035 -0.36944744 1.1406982 3.0369391 3.3486512 0.68894243 -3.4903467 0.53522366 -2.184778 -1.5251263 -6.035017 4.7341714 5.1064534 2.704043 -1.42704 -2.854474 -1.5495887 0.8041776 1.6587561 -1.1194587 -1.7991848 -2.5670798 5.555093 -0.6171089 -1.8367966 -1.7440479 2.4450314 0.95751864 1.9032636 1.0482734 2.9576225 -0.35211933 -2.0320282 -1.6463591 0.7339966 -4.675727 -5.7500362 -2.5529728 0.9733406 1.5898296 -0.6112644 -3.326712 1.8709356 0.5450516 -1.3883965 -1.0075334 -4.424175 -1.5178382 2.4533083 -2.8126655 1.247251 1.7517879 1.8581159 5.6572847 3.176538 0.0534514 1.1593652 -0.037416264 3.778905 -5.7156057 5.0701575 4.026439 -2.9374943 2.8757443 2.9959736 1.5733391 -7.969436 2.558309 6.6940947 2.6192207 -1.5797534 -0.21666664 7.563827 6.799385 -4.5422845 -1.5501674 -2.8047414 3.1376867 5.80909 -9.83058 -1.8521378 0.14887796 -6.0296597 2.3577688 2.1517713 -1.8745527 -10.496472 3.329981 0.9697626 1.6951866 5.325641 2.6026556 4.196741 -5.0300984 -5.9313345 0.27890265 -0.81224954 -3.4923332 4.653394 -3.2534335 5.1492763 5.0660954 -3.864945 -1.5531635 1.7528334 3.3458688 3.4117851 0.14923543 -0.13058995 -1.099168 5.3047523 5.211013 -3.2489517 -0.86371934 3.043103 -1.1822745 -5.9231014 -1.951395 4.1864166 -1.0742437 -5.103204 1.7760335 0.22099334 1.4729527 2.3773358 1.2383813 2.2699509 -0.18703106 -2.4987462 0.030147105 3.7115138 -1.6782004 0.5367795 -0.0258796 0.6166814 -2.9917536 2.0120497 3.3466306 -1.2044104 -0.4391025 1.372341 -2.4462519 3.1192045 2.0354018 -2.7935042 4.024888 0.23169045 -3.0199964 4.061433 0.17276639 -0.2951385 1.8770512 2.6270428 -1.7291739 1.7555695 -0.124731325 -5.3552837 1.9242923 -5.406753 0.9220107 1.9542375 0.4321822 0.309298 -1.6609123 2.1610665 5.437941 -1.326924 -3.1158006 -0.2671846 0.9910041 -1.3090172 -1.1179835 -1.652921 -2.7116106 0.21931921 -0.94575465 -1.560784 -0.76500475 -0.3723702 -0.82899547 2.4021485 0.38903826 -2.4011154 2.072341 1.1556811 3.0154493 2.5182285 0.29356286 -1.9759905 -1.8231704 1.8004522 -3.7982993 0.95625556 -3.3156724 -1.7068768 -5.5754867 -3.8977273 1.7009566 -4.3286533 1.7362875 0.7347125 2.4682994 0.8372249 1.2976912 0.35119468 -2.1561816 1.7033559 7.49688 4.7866535 -1.3466976 1.5549834 3.6392775 1.6375756 -0.32443538 -7.796201 0.2810638 -4.46163 2.5194175 4.433846 -3.7148685 2.4673471 0.16388544 4.9565487 1.1268685 3.5785642 1.0850258 5.18335 -1.2932708 0.32363766 -4.138405 0.8107338 -0.32656604 2.6762705 4.0787625	3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted with a methoxy group at C-3 and a polyprenyl chain of unspecified length at C-5. It is an olefinic compound, a monohydroxybenzoic acid and a methoxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate.
13000995	-0.21044546 2.129935 -4.55824 1.7089226 -7.0332108 -0.2907151 3.7023063 0.89009845 -1.5550703 3.6464777 3.203028 -5.6346083 4.393039 1.6100618 2.077656 -2.6719334 0.64523274 -2.7298574 -7.828299 4.5448503 -5.6066647 -3.1213098 -3.341712 -3.7275424 -5.6774945 2.4516113 -1.7908354 3.5528967 -0.6922316 -7.029307 -4.397892 0.41547754 3.354333 6.2643847 3.5532908 0.28839397 0.9943708 1.0665405 5.533344 2.7777221 -2.478774 -1.7575147 2.5556307 -2.8370166 -4.455324 0.30892384 4.384285 -3.9459288 -5.801989 -0.77221096 6.3544655 -0.057790574 0.44382003 3.9800155 4.3619256 5.525428 -2.7754018 -1.763689 -0.2470147 -2.3001952 -0.28346306 -2.2999904 1.5378206 7.226509 -3.604681 5.375729 2.682395 1.8695724 0.21791455 0.58651245 1.113898 4.531852 -5.7292733 -1.5685428 -2.9935613 0.265971 -1.1449538 4.070425 2.6841912 4.0045 -2.5993538 -2.45011 2.2556252 5.024639 1.2663397 -1.7302191 1.692433 0.5649483 5.6063776 -1.1679927 -0.15378773 -4.801976 0.6479366 -0.3293142 -1.820288 2.362146 5.4588985 -3.8856137 -3.0147674 2.0594707 5.5590196 -0.9985175 -2.5300522 -0.7580148 0.83611095 -1.2826552 2.4180648 2.3418968 -1.7031658 4.8466754 -1.2122 2.3324003 -4.0020556 -2.7166557 -2.928975 2.9736211 0.20770183 -0.8730781 3.6188552 4.4246435 -2.5767527 -1.924865 -4.7629724 -1.2696366 -0.9071268 -2.9648616 3.72974 5.4604907 0.07438253 2.4501224 6.411905 -3.8552425 -6.3289256 1.0710745 5.318789 -0.9580741 0.41912574 -1.0446854 5.700203 -1.853545 -1.2615359 5.4982753 3.0100338 4.0418344 6.4573383 -5.5562444 -5.7426176 4.811116 -1.9255346 0.31916898 1.5158408 -4.6176243 -4.339459 2.875541 -1.7754413 3.1064079 4.4217687 4.9810133 -2.1874325 -1.3287582 0.93601555 0.85424197 -2.809682 1.9022624 -1.7893207 -6.460746 9.656682 4.298971 -1.799927 0.27925676 -2.0413284 -0.22088754 2.4887438 0.7314004 2.4026158 -3.2930565 7.346642 -0.25541887 -2.659206 -1.4994078 2.6675882 -0.36760148 -2.2090487 -2.2729757 1.5815046 2.576126 -7.3232493 2.5729303 2.4641712 0.14226446 6.726249 4.9398017 2.9267206 -3.9902894 2.7517538 1.851074 3.5444028 -0.74346423 2.8981774 -1.903153 -0.702821 -1.7040944 4.1244454 0.9298876 0.7593966 -2.5163424 0.83284783 -4.0448318 2.0439043 1.8474061 1.491167 6.593673 4.152175 2.433616 8.707811 3.3254101 -5.142399 5.69392 4.729755 5.347908 2.592967 -6.316697 -0.96808136 0.8197525 -9.61034 -1.5946469 -0.8642853 -3.5713284 0.6452752 1.9518669 4.8453717 9.230697 0.6687693 -2.2989864 1.7425925 2.0687823 -1.7475551 1.6179383 0.89660347 -1.5506226 1.3303819 -4.419829 -2.1284287 2.9924018 -4.8074527 -3.6444936 2.600064 -2.5025108 -6.462339 -1.310919 2.6718225 2.396158 6.223485 5.9942102 -1.3427113 2.6730623 1.9517453 -3.5179532 0.08248021 -1.8492606 -1.1003568 -0.9624713 -4.636275 -0.07213168 -0.84951043 -2.0436254 4.254806 -1.2779582 4.791579 -1.5428874 -4.2549915 2.8084922 1.0389057 4.2806315 6.110929 -5.369556 -0.1562768 5.2780414 -0.47058204 -5.0240564 -3.9082708 -4.3852725 -5.351144 2.006467 6.3154464 -3.337153 -2.5695236 2.3936498 1.5845946 2.8310614 5.2230587 -2.1156793 3.3884132 -3.2269368 1.8987014 -1.7872815 1.8107374 5.0217595 3.472724 -0.72636604	Phenylalanine-d5 is a deuterated compound that is phenylalanine in which the five aromatic hydrogens are replaced by deuterium. It is a deuterated compound and a non-proteinogenic alpha-amino acid.
71464598	-1.2734634 6.392824 -2.108409 -4.8857603 -0.9952108 -9.390808 -6.3906693 4.748565 -2.357951 3.7515843 9.772482 -10.658096 1.4860805 8.606082 3.615155 -5.1929317 3.090105 0.07996947 -12.920833 5.107993 -6.875032 -6.4614487 -4.0057354 -7.3180447 -2.125065 0.7965579 1.0062612 8.350302 -4.0464697 -7.2553306 -0.9617514 -3.245975 4.1746902 7.3093314 4.259697 7.5120616 0.32072723 3.414863 4.177828 3.1738858 -0.5062615 0.3565841 -1.001092 -3.2106225 -2.8622308 0.26245463 8.867639 -3.0588446 -1.113338 6.1457605 9.028416 -0.3987583 3.773071 6.6649256 2.6495836 -0.32277048 -1.971834 -3.6742027 -3.6362724 -1.014258 -1.8604649 -2.8961384 0.62532645 2.5619237 -5.264922 3.32678 2.7474864 4.298927 -1.1202433 1.8558676 4.5573425 1.0001774 -6.4087467 -1.4875729 -5.348234 -0.6035942 -9.206441 6.672411 6.732767 8.800757 -3.7049377 -6.5789046 0.6644759 2.878934 1.1812985 -1.2473067 -0.9122062 1.7327507 6.5160456 -3.3577218 -3.7733016 -3.8568342 -0.78574157 1.769921 -1.0960652 0.079343975 2.8606718 -1.9964082 -5.145529 0.64492875 0.026060931 -4.839741 -7.0189996 -3.0383296 1.7268804 -0.9540094 0.43671253 -2.425719 2.0361533 3.0701056 -6.9429426 -2.9744031 -6.283046 -1.2002975 7.3161592 -3.8755121 2.2870855 2.0607164 5.4870205 8.971112 5.745207 -1.8711717 -6.043402 -4.547017 8.684646 -7.6019897 12.146675 8.554573 -3.9269047 2.5636463 7.1465263 2.4633977 -10.116598 5.2400203 10.523435 2.9721384 -1.9612148 -4.4008303 8.107699 8.412843 -1.5071295 -3.583177 -0.5362965 9.432969 11.823835 -6.995269 -1.7189605 5.39108 -8.176392 -1.3612708 7.7234645 -1.5523394 -14.249884 1.2340792 -2.9140582 -1.2921385 6.067032 1.5817273 3.171329 -8.451755 -5.611744 1.819411 -4.857437 -5.940115 9.296432 -7.5462046 11.167017 6.8424115 -3.787713 -2.0754447 -0.9186682 2.2145247 6.9900928 -1.4402848 1.8969524 -2.5764275 9.211566 2.9826694 -3.4031994 -1.9022113 6.3112874 -3.3224928 -6.1749954 -1.8851829 3.8426263 -0.20815721 -7.382515 3.6352034 2.3602235 0.85288036 10.342856 1.6921661 0.78950715 -1.6185805 -6.822619 -0.34711432 1.4126103 -1.2557342 0.2809745 -3.3790407 -2.0839581 -8.967981 1.2844958 5.0105977 -1.8187222 1.6978501 2.5236118 -2.0056434 8.142029 2.566229 -2.8436487 7.623907 4.2329903 3.5437615 5.340542 4.66868 -2.1881855 4.495321 -1.4559969 -1.3099395 1.4419472 -7.3490806 -9.004182 -0.68012345 -9.487507 0.60914975 7.3201303 -5.751995 -0.043991804 -2.8906193 1.772108 10.288778 -0.1791811 -4.8672614 -0.7837223 1.2775247 1.6169378 -0.52809036 0.95248497 -0.34952837 3.8294065 -6.620973 -4.776315 -2.2078412 1.4940844 -3.1151323 4.986935 1.5571325 -4.835524 3.3158975 5.193871 6.087352 5.3473096 1.8153456 -5.295796 -0.4039495 7.671292 -6.5610547 2.6870499 -8.190606 2.1551359 -6.8478694 -6.0729256 3.9513965 -6.257097 2.1513402 1.3688499 3.2635865 5.752346 4.059245 2.2308645 -0.82132614 4.267808 11.833634 12.050335 -3.2152476 6.1270275 4.3705344 0.04126469 -1.7740697 -8.829011 -5.220298 -3.6826768 7.5868263 6.4761486 -2.5731034 3.4963665 0.30951467 6.380839 -0.64812934 6.6471763 0.28886518 7.120884 -4.4175425 1.9190158 -5.3831005 0.5379412 1.3173319 2.7495062 1.4617741	Grixazone A(1-) is an L-alpha-amino-acid anion that is the conjugate base of grixazone A, obtained by deprotonation of the carboxy group. It is a conjugate base of a grixazone A.
56602468	8.798497 4.1470766 0.49231064 -2.7422678 -6.6919045 -4.758106 -3.528438 -0.66818017 4.9250226 12.081016 11.012678 -8.130107 -4.782916 15.613407 4.7499223 -0.23513101 23.265022 -4.5230503 -14.773462 5.5819693 -4.5531106 -16.128298 -6.935252 -0.16795638 -13.209075 3.07848 0.98078775 19.876945 -0.59042877 -7.7098956 2.735376 4.974281 -0.4256166 10.734867 15.349226 -0.07242879 0.4899721 5.703041 -6.5360575 -0.8371756 -9.187386 4.843217 16.118134 -6.1282067 -3.969168 -1.7970724 4.030549 -0.77564985 -1.4543755 8.43607 7.190448 -7.7026367 9.795355 -1.488263 5.930199 14.942574 -2.3283637 10.293028 -2.6487043 -2.3596497 12.452777 -11.645061 -2.160797 18.020426 -5.9838786 -6.650191 4.538203 7.355042 3.1259816 -7.044895 -10.27727 3.9838824 -12.497724 1.8210557 6.7212834 -5.5526714 -2.8671114 12.181292 5.0850654 4.1227956 -4.208702 -0.49841005 -1.6485786 10.864225 2.9417212 -7.900993 7.5821223 -5.9875584 13.48709 -3.9422174 6.609169 -3.7319012 -4.230394 3.6561766 -0.7361906 7.0077295 2.176092 8.399009 -4.9988875 -3.9862168 3.5065799 -11.531195 -7.535927 3.0190032 10.300398 8.505697 -11.01195 -8.939031 -4.054237 13.3318815 -13.559563 6.7487416 6.8473034 -3.3466103 9.211967 -9.033891 -0.7014805 -1.4906058 8.10305 11.24179 4.283393 4.972475 -4.757107 -3.3268273 9.991401 -16.252998 12.791315 4.2824507 -7.112634 13.203563 0.2166778 1.7048213 -11.89867 4.509119 11.74565 5.6050615 5.909886 5.1170425 12.293966 10.44241 -11.456064 -0.5608295 2.8622725 5.2563357 4.9261713 -8.398535 -11.127767 8.980243 -8.847381 0.039754704 -4.671598 -3.7531 -9.677177 5.3715925 6.3622937 -1.1398743 6.1114726 6.6005497 12.006683 -6.68377 -7.619351 3.2752264 -8.409785 -4.822049 -18.038929 2.637208 16.527863 5.3507185 -9.997605 -7.2309084 3.8794265 10.733786 1.2911577 2.274038 -4.089188 -5.6547956 -1.1654646 11.697501 -3.2677794 4.781743 -5.0670547 4.835932 -9.509451 1.330213 5.4699636 -0.8700585 -5.367108 -0.8771038 3.4332476 2.9040337 9.797451 5.127661 5.081134 -8.694516 9.462253 4.1789594 7.274647 -3.5715628 2.1316643 6.4229307 5.9488807 4.0732136 6.777224 10.532127 3.721867 5.596164 5.574907 -0.016534537 4.7015967 8.231311 2.4193628 0.4494907 -10.5840225 -8.870686 1.7405789 4.9594855 0.022783037 -1.3157814 2.3571534 2.2283607 7.2833967 -10.71957 -5.1457167 -0.2934936 1.4329219 -13.676792 -6.1377254 3.4614706 3.706726 8.530511 0.5759614 1.8977388 4.419194 -0.49099222 -0.24840781 3.9141579 7.278412 0.34366703 -4.463443 -13.251697 -7.6103168 1.7037399 -6.544114 2.6915479 -6.9532704 -0.4289588 -2.2713964 6.7158556 -5.362552 -7.7027307 1.6824548 3.9299088 -4.089115 3.2272418 0.87928444 13.381454 5.7018313 -6.748595 1.4682412 3.2304406 -12.173183 4.8672123 -6.797087 -0.48798227 -4.6473274 -7.368442 3.567047 -1.4782917 7.9043074 -3.2366452 0.43009794 -3.9395223 -4.0387826 9.8342495 12.37394 0.5386087 -5.141988 1.1029929 -3.3278713 -6.5093007 -12.879501 -4.7849445 0.085234284 -0.16377288 -1.4180168 -9.097181 -17.560242 -2.834627 14.827434 7.079507 6.0307713 -4.347011 21.432352 3.7092242 -6.774038 -18.980787 2.9143193 -0.892498 3.8904428 7.521327	3beta,7beta,15alpha,22-tetrahydroxyhopane is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol and a pentacyclic triterpenoid.
187764	-5.2047033 8.054394 -6.387912 -5.936078 1.8145403 -11.534359 -11.831489 6.4918375 -5.022064 4.3057456 12.706986 -11.886591 0.97720397 15.383208 7.305655 -7.7285314 1.9242576 0.6614615 -16.58693 9.574125 -11.206163 -1.2065651 -1.7288684 -8.678033 -1.5694574 -4.611984 0.07468629 10.364473 -7.552928 -8.180419 -1.8930873 -0.96245354 2.9462094 10.089015 -0.53943044 10.450206 4.633226 3.4548564 -0.2290928 -1.9488666 -1.404258 4.728903 4.012418 -1.5671855 -7.49901 -4.1352835 15.976418 -8.652004 -2.3136134 6.197847 10.682867 2.5730596 7.2834024 6.09145 -4.488169 0.16531417 -5.2910943 -5.1992636 -10.055407 -3.4432433 2.8615198 -0.5923306 -0.11034678 2.1923244 -7.360935 3.637022 0.040977143 2.7824678 -1.7110252 5.9661913 2.1868193 0.5787581 -3.9752212 0.714226 -5.7156973 -1.898925 -9.753035 11.028452 13.856769 15.32563 3.0627244 -6.786134 2.6031897 4.9058633 -4.153855 -2.614363 -0.51547205 -0.6366438 14.6565 -4.8036256 -5.457311 -10.400766 -1.3273969 3.3660586 1.1872972 5.8617597 5.8111453 -2.9662428 -8.983283 4.4928675 -8.080523 -4.867482 -11.123241 -0.78461826 5.209171 0.1898323 -0.24599224 -7.4552393 0.9590285 5.541864 -11.4367 -5.5964417 -6.6851845 -8.26153 9.122076 -4.3172793 6.51892 6.0679984 -0.32315943 13.421916 4.3711224 -3.672695 -9.645829 -5.198529 13.833916 -7.918049 13.977808 5.969003 0.30312023 5.050034 10.714887 0.13804294 -12.460629 7.1532393 10.269649 1.5546352 0.32393503 -9.167534 4.0782447 10.048936 -4.923544 -1.692282 -0.6040586 3.8956463 18.598303 -8.509021 -7.5040317 8.026632 -9.813947 -0.10614742 16.830042 -11.010559 -14.723723 1.8854752 -3.277583 -3.2936285 4.440121 0.11090858 2.5832818 -10.940505 -1.5159907 -2.0490847 -14.707678 -0.55769056 8.053998 -8.779548 17.399916 6.937724 -7.19768 -6.3320937 3.0643156 -3.5034366 13.439537 -0.983158 4.954698 -4.3350234 10.642202 4.799467 -8.1144285 0.35796666 11.300233 3.1865492 -5.1503124 -0.8412911 6.574986 2.4683304 -8.857712 8.1683445 -1.7564116 0.3362936 14.779196 -1.342887 1.685277 -4.2821207 -5.117623 -5.4684286 3.6708074 -1.9522241 0.13544142 -1.6962574 2.5387592 -18.86164 4.59292 6.632657 1.375928 8.087799 2.0098033 -3.9008725 13.205081 7.986167 -3.1436586 12.46902 3.6763937 10.184937 7.2949243 5.35228 -2.141428 6.437054 -5.91946 -4.078601 2.313652 -17.795715 -13.319302 -3.330233 -11.027083 -1.4686353 12.803363 -4.8200583 4.1761103 -3.417405 0.8559761 17.534813 2.4344327 -3.4693232 -1.9686377 1.2460346 -2.073614 2.4294305 0.75997955 -0.44166994 1.0300146 -10.446504 -7.290204 -1.5544797 -2.6566353 -1.8616863 11.232626 -2.1420035 -9.139028 2.3092697 2.09303 11.459378 12.681809 -2.0279648 -12.149856 -0.8164134 5.751189 -6.0736938 1.4876792 -9.323932 0.46230567 -4.756108 -7.304421 8.23278 -9.192088 -3.0462317 -3.7271633 5.397512 0.78954506 10.0458145 4.907521 -4.689568 2.6500828 14.508733 19.170212 -9.864829 6.2851667 5.8579135 3.442395 -2.9047396 -14.107663 -10.109831 -8.069967 15.077735 11.956712 -6.0410323 8.685418 -1.3419335 8.772334 -1.4938767 7.9314985 -1.5344874 13.414391 -8.214431 1.9771408 -7.7957997 -0.21906534 5.716731 2.8451378 5.3903623	(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl){4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino}methanesulfonic acid is a sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is a sulfonamide, an aromatic ether, a member of pyridazines, an amino sulfonic acid and a pyrazolone.
11765826	-1.2066244 10.285962 5.832635 -6.807246 -4.4662046 -25.201422 -0.4023371 3.231112 12.355069 12.937593 3.5573967 -9.3200445 -6.266802 14.557177 8.91173 -7.52781 14.881386 -9.973919 -40.667553 9.733204 -7.504616 -21.301954 -15.87541 -14.930063 -17.761816 1.1673714 5.0499234 21.530098 -2.7995512 -10.7296915 0.4507235 -0.44324315 6.339018 13.837145 30.546375 3.869341 -4.898404 16.88945 1.7282574 0.55702084 -10.628238 -0.82486737 -1.9976988 -3.6761298 -8.856157 2.4840791 -0.45546383 9.188962 -1.9049981 29.942564 13.600403 -5.8268948 19.22364 5.872741 22.513754 1.1574538 -7.5182614 9.919035 -4.337134 -7.651458 8.506742 -14.985676 0.8397716 17.020239 -7.9631276 1.3034879 6.163319 1.7634642 6.033053 -11.197655 4.880401 9.840303 -18.991085 9.438452 -1.2624929 -6.038074 -24.751438 18.172451 1.3024116 -0.5261023 -14.731462 -7.5372086 -6.225342 7.353741 7.817199 -1.6925097 13.521579 2.2298121 15.307916 -6.9503474 -2.3612652 1.6832721 7.3329763 4.103574 -0.6983267 -7.2159214 14.212502 5.187671 3.8016205 -3.431873 15.145726 -0.088203035 -20.945026 -3.4977627 6.1969137 10.300738 -1.1299729 3.330183 7.689847 9.435576 -11.186466 8.721177 -3.068555 -6.454894 13.340502 -14.68489 -11.212411 7.35464 17.906748 18.59264 19.162773 4.9799275 -8.604949 -1.9848623 6.7022986 -36.472843 23.90648 15.199262 -17.65273 17.53471 3.6839294 -0.36409324 -21.119453 22.792274 33.33202 4.532876 6.3217597 -0.16345239 31.540138 22.20886 -18.595215 0.6939469 5.6208477 10.644962 32.74317 -27.296692 -13.968396 22.786072 -28.094584 6.0169067 7.3994217 2.9593148 -23.018734 11.669652 2.7556977 7.6508827 24.440407 23.163506 36.63788 -9.416726 -31.394402 6.085371 -11.577735 -9.235019 7.66392 -1.4690632 36.930264 17.771 -15.44054 1.7734437 12.642113 22.077585 7.5142226 -2.5875156 -7.1264625 -1.8715228 24.989891 19.820984 -7.459784 -4.407002 -11.919205 2.2886884 -16.39829 -0.5884056 9.318519 -3.6330714 0.2120289 -10.570576 4.014534 -0.23355162 9.708564 16.379696 5.376336 4.787078 3.3925734 13.513919 7.419832 0.67907995 5.2286663 7.026892 0.26567647 -0.30133137 11.783187 19.343792 4.170557 -4.625575 -3.566173 -3.7095666 1.733639 9.827163 -1.1079102 1.0891951 -10.111619 -13.041495 -3.0867202 8.351269 -0.697894 0.38071504 14.439073 -9.301905 -2.932586 5.2932625 -5.193453 15.467326 -16.575342 -7.872764 -16.073086 4.6404386 7.2520227 7.0730376 2.163377 4.4232206 3.364258 -2.7450001 -1.185355 1.950329 19.27266 -5.1233444 -20.517925 -14.703095 -6.0298657 -0.2854019 0.12307085 -6.6381993 9.633073 8.381644 0.7945323 -9.465821 -5.8951297 4.3381953 6.1495442 5.5326767 -6.3144255 8.013576 11.0406275 8.37256 4.575463 -24.566133 -11.818933 2.9587042 -11.407785 -13.456217 -0.45229977 -3.433212 2.2313588 -1.0565674 14.761549 6.903862 14.720849 -3.9211736 -4.198978 -0.946631 3.7981818 3.8688972 20.350657 23.748217 -2.7254632 -5.573603 12.078736 6.2868824 -9.252222 1.8565516 -7.096192 -2.855911 16.784513 -11.875725 -10.833768 -8.778205 24.162752 12.699962 11.19545 -2.3399265 28.020157 0.7025724 5.4127703 -21.489344 0.040840007 1.6237254 12.413196 7.0421243	Lyciumoside II is a diterpene glycoside that is 20-hydroxygeranyllinalool substituted carrying beta-D-glucosyl and beta-D-glucosyl-(1->2)-beta-D-glucosyl residues at position O-3 and O-20 respectively. It has a role as a plant metabolite. It is a diterpene glycoside, a beta-D-glucoside and a sophoroside. It derives from a geranyllinalool.
10286	-0.76082987 3.3854656 -1.263887 -1.4435965 -0.084174246 -4.219847 -5.229875 2.633224 -1.925599 1.8445628 3.2446666 -3.3234696 -0.44655457 4.8889704 2.568743 -2.322672 2.4766204 0.43029684 -5.737454 2.3384626 -2.6361187 -1.4948384 -0.7486345 -2.6786199 0.9719443 -1.0985527 -1.3915492 3.4642208 -1.2970613 -2.7120304 -1.2631785 -0.7014589 2.1649358 0.94665426 0.34993657 2.1891146 1.6962874 1.566209 0.12629944 -0.09431371 -0.789557 1.8635291 1.14991 -2.7626176 -0.07236506 -1.8282752 4.434732 -2.1691022 -0.8927319 2.0392957 4.3887777 0.15970063 2.224461 1.8926198 -1.7085558 -0.526292 -2.4970431 -4.360796 -3.2507129 0.6799091 -0.16738552 -0.26722863 -0.8874739 0.62907994 -1.0732766 1.9782914 -0.26828444 0.9490154 -0.2586176 1.8138843 -0.28895187 0.6274635 -0.34614408 1.0503511 -1.085199 -1.4370193 -2.6739585 4.695138 2.4166794 4.082016 0.9687967 -2.5439131 1.7535567 -0.023347506 -1.1483238 -0.48005283 1.2137085 -1.1239891 3.7490454 -1.5000956 -0.72432184 -4.468652 -0.3194293 0.50268275 0.5963304 0.04411098 -0.5844105 0.4378995 -3.1229694 -0.5792154 -3.2890444 -2.8094358 -2.8363056 -1.6938392 2.84821 0.6919152 0.9532134 -3.19598 1.5185051 -0.92307895 -1.6144814 -2.0913088 -2.7012136 -1.1277469 4.278485 -2.502912 1.6830134 0.21951601 1.0982058 3.596479 1.0888754 -0.6291205 -2.9906075 -1.3923241 4.596033 -3.707026 1.8863329 3.0032828 -0.15393403 0.74282444 3.063083 1.0440683 -2.9155517 1.6992054 4.2750964 1.9668933 -1.5297593 -3.4556823 -1.1374367 3.6031408 -1.035806 -1.090536 -0.15805359 3.7867613 6.168699 -2.194273 0.52405477 0.6876866 -3.6250176 -0.4261273 5.8103123 -2.7993126 -6.977848 1.1339271 -1.3509014 -0.49428266 1.6577399 -0.46420804 0.22103782 -5.011366 -0.3990523 -0.042623825 -1.9683474 -2.2261589 4.321155 -1.2927723 5.9076023 2.3575463 -2.3031871 -2.6192946 -0.29947978 -0.42172885 3.8322473 -0.79717094 1.4531091 -1.8536255 2.6578982 -0.29571638 -3.1258938 0.7485384 4.146259 -0.7141995 -3.9681256 -0.98619294 1.119954 0.3037339 -3.5462031 1.8240442 -1.0627779 -0.5833228 4.0426826 -2.4255831 -0.40326822 -0.4397255 -3.2946186 -1.4841194 2.816319 0.16352676 -1.8670965 -0.76504093 -0.49254864 -5.9005995 0.04392185 2.523581 0.27604982 0.9022805 0.4515132 -1.2063018 3.5791008 1.6508366 -0.7453004 3.7531135 0.925904 0.78740823 2.6213453 1.4876661 -1.1961504 2.0350587 -1.4866178 -2.162945 0.8485369 -5.645973 -3.3701828 -3.0389364 -3.3727832 0.2592546 5.080775 -1.6749352 1.0079257 -2.1846645 1.1696444 4.9690075 2.5270677 -0.8065368 -2.5194075 -0.8629842 -1.8139492 0.8021765 0.50895023 -1.5007867 0.2740177 -3.8200848 -3.3232222 -0.0034112036 -0.31815276 -1.6490362 2.1987307 0.42271292 -3.4450653 1.0962946 1.339438 3.198895 2.2103202 -1.4942548 -2.6418245 0.26102513 2.1873546 -2.3282247 0.40902114 -4.4940624 -0.70200276 -1.474271 -2.6767855 3.4960027 -4.1634464 -0.88249457 -2.9869852 0.24272722 -0.17533486 3.8090496 2.0122843 -1.5457582 0.5739026 4.443468 6.1986227 -1.6896083 2.083417 3.2673144 -0.010849633 -0.37556893 -4.813743 -4.197611 -2.4985206 4.452271 1.5259719 -1.5279227 2.3385093 -0.18370458 3.9097898 0.43836635 0.57421094 1.3668337 4.1033483 -1.2561373 1.7028558 -1.8192072 1.0410612 -0.22940409 -0.22025293 3.0618005	Chromone is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.
54891	2.4542437 10.3368 -1.9120983 -7.553391 -1.7738376 -13.086901 -9.211987 3.3047023 -6.1394515 3.4818134 6.791432 -8.614214 1.1907612 4.3996196 1.1355112 -3.267047 3.719276 2.2879121 -7.404645 7.040029 -8.026543 -0.38011605 -4.166649 -9.715261 -2.7924764 -0.45400095 0.9623552 10.690612 -4.984893 -6.2020655 -0.16944823 -2.4176679 1.0719548 5.9255404 2.9064188 3.9705005 3.4019055 3.7591748 -0.5773114 4.047492 -5.344246 2.0934224 3.6022413 -3.0090387 -7.1459527 -4.5017877 5.8083434 -3.4057899 -1.416202 4.0609336 8.166562 0.62946963 0.7969859 3.2724075 -0.17936145 -0.8925834 0.40946293 -3.6916053 -5.865498 -0.5757974 -1.8729081 -3.483505 1.649808 8.051006 -2.7423587 4.560092 -0.4592309 1.8400679 0.31899422 3.469787 -0.65998256 6.865832 -6.507414 0.8158074 -2.1400902 -3.0710807 -7.4440746 6.510604 4.8141603 10.680824 -3.5745754 -3.4121857 -1.0718075 6.4194717 0.11291433 -6.931411 1.6921774 -1.1519839 12.458925 -2.8471954 -0.34561485 -4.6385555 -2.7392025 4.353043 -1.0210145 3.3436818 -2.3456492 -0.5597245 -6.9100194 0.42087692 -1.3205566 -3.5073166 -7.2259564 -3.6826353 2.0954993 0.5134086 -2.6949868 -6.4891343 -1.8779852 6.634364 -3.2911663 -6.9434834 -6.2044396 -0.05007217 7.294663 -6.9473047 4.2625275 6.108072 3.328464 7.5380487 2.5360684 0.9133867 -5.4363794 -0.61969924 9.610022 -10.817452 10.899791 10.541144 1.0856065 2.6477628 10.720882 1.5765082 -10.77208 6.339382 9.674072 2.403131 -2.501019 -1.7462364 6.8828335 4.0048957 -4.280957 -0.919484 1.8738897 5.556127 11.726202 -11.69958 -3.4106839 4.548127 -7.7182775 4.3644967 8.105112 -6.1933875 -10.876601 2.5554302 -2.526643 -0.064941354 5.933142 2.4721563 5.791288 -7.4555244 -9.038396 -0.49492288 -7.2386436 -6.665601 1.9081378 -6.8794494 16.712454 6.670626 -5.98596 -2.8582103 -2.717998 2.1023188 5.980504 2.561823 1.5393605 -5.903752 8.7292595 7.8303995 -14.033772 -7.5838757 11.3169155 -0.24912527 -8.532141 1.0935907 7.653485 2.1918442 -6.9926248 3.6065147 -0.71296895 5.1835213 10.726386 2.666078 1.1034871 -5.688158 -6.0042033 -2.2392743 5.473951 1.812053 0.9513642 0.12651022 0.32278252 -9.762627 3.154135 6.377844 1.0963811 0.54870486 5.112904 1.186923 6.949137 7.2035556 0.20008346 3.949909 1.889511 -0.17041454 4.9784856 4.4303207 -5.9949203 -0.47444177 1.4900522 -2.1368058 4.3120246 -6.5321746 -7.666913 -2.051785 -12.80197 -0.08366215 2.1906796 0.8279399 -3.8251934 0.82627285 3.945553 7.8461657 -2.412234 -3.1171014 1.7201595 3.8415253 1.1945041 1.2715988 -1.173695 0.02137269 0.7577274 -5.454041 -4.518513 -0.011449218 -1.693628 -5.790313 2.6881044 -0.58773893 -7.781599 2.1111727 6.6084003 8.532982 4.0476093 -0.90416926 -4.3055863 -0.0174952 6.866135 -6.232863 1.9018651 -4.481569 -1.2356288 -3.5767992 -6.6788793 1.0538625 -4.7090783 -1.6608005 -0.8889425 2.4499192 4.898121 2.4664598 0.3620206 -2.97729 3.2088444 9.4699745 12.923764 -5.5145426 1.4285535 2.590085 -3.9305315 -2.8376398 -10.973734 -6.287272 -5.823867 6.6015463 6.5243487 -2.5040646 4.959346 -2.1835432 5.8909645 -1.3555603 7.726667 0.33392432 10.202441 -5.096644 -0.4250089 -9.361677 -0.0125786215 -2.3114002 3.5257435 6.2420263	Quinapril hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of quinapril and hydrogen chloride. A prodrug for quinaprilat hydrochloride (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) for the treatment of hypertension and congestive heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a quinapril(1+).
91657	-0.6809226 4.9279394 -3.4581976 -2.5602202 2.6660185 -0.9493575 -5.56644 3.937426 -4.28773 5.592332 5.2830176 -5.9908442 1.2029775 2.2858233 2.1768687 -2.9281676 1.8014936 -0.97353697 -10.826392 2.8894238 -4.6488657 -3.428769 -4.191184 -4.5041595 -2.687759 3.1088047 -0.7106118 4.818497 -0.99499285 -6.6321864 0.17210284 0.12091822 1.4539781 6.833645 2.5190294 3.334072 -0.7913733 6.727914 1.8846178 -0.30508402 -3.3664882 -1.0770502 -1.9416885 -1.9790792 -4.322013 -0.121839955 3.7676563 -3.6366427 -1.3053114 2.501306 3.111193 -1.3172137 4.18713 3.39376 3.8844736 0.37448815 0.1613295 -2.1500266 -4.172532 -3.239718 -0.533093 -0.5284686 4.161866 3.0982885 -2.5307143 1.1473958 0.77652085 0.8397815 -1.0277216 2.9427185 0.55659616 1.7752568 -6.2879524 -0.23651224 -2.27289 0.73553276 -1.6544523 1.2332205 6.6114154 4.856201 -1.5648191 -2.310087 -0.28732803 3.3794434 -0.31379408 -0.65823203 2.5614805 3.0759308 5.590839 -1.2484696 -2.079921 0.9016695 -0.8129438 0.85546184 -2.7374852 1.335394 0.33120406 -1.6317755 0.75222194 1.2640417 1.0478249 -1.5115077 -4.764021 -1.0074221 1.2798415 -0.25564778 2.3399441 -1.6846366 -0.07437828 5.2254286 -5.713929 -1.3233094 -5.1655564 -3.2608345 3.815124 -1.8776541 3.0441363 3.6922529 -0.6077587 5.4544015 3.9578762 -2.5328584 -5.3994956 -1.2116339 4.559213 -5.406693 9.432548 2.9768708 0.65554136 6.5513844 7.2019534 -1.5700089 -6.8908205 6.761768 5.9279294 0.40772706 0.84041214 -2.268196 7.3170176 3.3893456 -2.1131563 -1.8284601 -0.064428955 3.101637 3.5416946 -5.918083 -2.265328 5.399828 -9.030186 0.17432478 4.326723 -1.5419649 -5.5309367 -0.020963235 -2.0052211 -1.822309 6.8293514 1.1685661 3.0686162 -4.1102257 -2.9719315 -1.1611352 -7.642357 -3.3412852 3.4742384 -4.9936266 7.727482 5.5142674 -2.3516915 0.0018624663 -0.36682895 -1.4201784 5.8476205 -0.7173056 2.5205476 -3.752488 4.8974314 1.7365327 -4.0510573 -2.9463649 3.571795 -0.023958325 -1.2204962 -1.4104846 5.728205 1.5892305 -3.7934341 3.7934651 0.19588056 -0.10509966 8.751043 2.3131933 -1.0596724 -0.2246054 -3.251912 -1.6404092 -0.4675043 -1.2196326 0.2621199 -1.8946745 0.25167674 -7.207795 2.5873146 3.5812728 0.5333628 0.2934172 1.1542459 0.33442438 4.523214 3.2993207 -2.898126 7.4316325 6.4106627 1.7520745 4.3781686 2.6551545 -2.1327312 3.7420678 -0.9515559 -0.57643527 0.5263617 -7.2954617 -4.654549 1.2327502 -6.811373 -1.1243172 4.4658647 -4.934991 0.833758 -3.0871618 -0.65757275 4.112968 -2.6630545 -2.7032597 0.3850313 5.344333 1.3761702 -1.0026761 1.2993803 1.9709519 2.7491162 -3.0107625 -2.2623515 0.27130952 -1.050761 -2.8808842 4.837336 0.37080005 -1.9373294 1.7418183 3.5717108 1.6886199 3.9415874 2.1681716 -3.5711057 -0.25529712 3.8106282 -4.579018 0.53554916 -4.4725804 1.8773402 -2.9603515 -2.2841156 1.931873 -1.1082013 0.30922776 -0.29212928 1.9095396 1.500651 2.216399 -2.1384718 1.3805716 4.2939086 3.0075238 8.713438 -6.2294292 0.72835636 0.21133202 -0.2499665 -0.47999898 -4.068344 -4.753116 -1.0814184 2.0140712 3.932865 -2.01811 3.8922458 -0.4209097 0.65440613 -2.2168443 3.306193 -0.7638633 3.1676817 -3.0036778 1.8905652 -4.2512536 2.8765244 5.891781 1.1694099 0.66028583	Nimustine hydrochloride is a hydrochloride obtained by combining nimustine with one equivalent of hydrochloric acid. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an antineoplastic agent. It contains a nimustine(1+).
5288674	-1.1992105 10.7526245 -10.143813 -2.347431 -5.5859528 -9.155347 -10.986723 1.7897191 3.653633 10.405225 3.5319786 -8.496841 0.7914543 20.803766 7.787854 -2.1041472 9.74912 -2.3779821 -23.739355 11.274689 -5.870334 -15.945591 -6.9443393 -5.539636 -7.744635 1.0244062 -1.1802442 16.10541 -1.7892184 -13.625944 1.7844056 -2.5683584 -0.19302544 14.29752 14.478782 5.2843895 -5.3004713 10.582222 -3.1292574 -1.0178365 -2.8888576 7.6185355 5.944627 -8.611925 -1.2533444 -9.510578 3.6289403 -4.9453697 1.0517821 12.084288 12.606735 -10.17363 10.236419 2.8160067 6.521074 1.6323696 -2.21803 -2.9133928 -6.2473774 -2.3321567 2.163515 -3.3645217 -3.8704512 11.978064 -7.335739 -0.22244439 3.508479 12.097149 -1.7356234 -2.1465735 0.4887842 6.060727 -12.8588705 -0.15596801 0.19063944 -6.6144605 -10.937302 13.635555 10.559919 15.7689295 -8.091624 -4.8809977 2.8752759 9.20904 3.6859894 -5.692143 5.1624064 -5.556172 17.41121 -8.9078045 -5.3505387 2.9154232 1.3890344 3.758521 -4.7515297 4.9547086 2.9273155 1.9164089 -0.2836644 -4.787354 0.6042631 -12.715893 -13.49243 -1.8155392 11.449382 2.517873 2.299409 -13.256879 -4.133005 6.249548 -9.858094 -2.2425516 -8.450359 -4.212162 13.000764 -4.549855 3.6589117 2.7803879 6.296737 7.0982966 8.048244 -1.4661789 -8.32408 -3.251801 10.376161 -21.055067 21.210876 4.329055 -5.569073 12.0212755 13.9396515 2.0446715 -15.352265 9.1700115 18.947813 5.6537066 4.2596264 3.238855 10.578827 17.590874 -5.520449 -2.8146844 -9.126581 2.3688455 11.999163 -7.737291 -5.443177 9.061628 -12.313135 1.3762741 6.010917 -3.6396449 -21.25925 5.962748 -0.63813794 -2.9669454 13.837182 4.8238907 7.7155414 -10.559183 -11.964494 3.3141823 -10.869848 -2.3817322 5.9254336 -6.113833 18.146492 12.689871 -13.827383 -3.5196137 4.081365 8.475871 6.4233236 3.0877697 0.79718053 -6.7859035 5.6795683 12.206797 -3.9654727 2.3928885 2.1711864 1.7081549 -10.434168 -5.21879 3.414376 -9.037504 -12.660461 8.047638 1.861467 1.6361353 9.038878 5.9210753 2.42787 0.7940763 -0.8282645 -1.1088704 6.3130646 -3.8080282 1.9280736 5.138791 0.07070489 -11.593688 4.256061 11.526462 2.3125834 3.9400597 4.1182394 -4.3627443 6.471562 7.324997 2.0292225 8.015528 2.8402953 -3.3218873 2.2321606 3.8455398 -2.9493787 4.509531 -0.18194458 -6.17667 1.989063 -10.973736 -3.9991722 3.9877992 -9.7972975 -9.093927 1.1551452 -2.359776 1.8972553 -5.090066 5.6801753 9.344481 4.672721 -7.873923 1.133044 4.520805 4.692121 -2.9665937 -1.9286319 -7.607145 -4.81189 -3.5260386 -5.2877316 0.9252872 -2.8706937 -6.1648383 4.714551 -1.1438643 -4.5837893 -7.557046 7.009324 3.1714897 -0.4981959 4.319711 1.6615554 4.5209 7.094853 -10.104896 2.36987 -1.6478119 -5.7546515 -3.5992358 -11.722698 -0.7678165 -7.007118 0.33047974 3.9661522 1.4223973 2.1557639 5.267268 0.43121132 -3.1604695 0.7626002 7.81411 9.1954 -7.5177097 3.4003386 2.8036976 4.645588 -4.8881884 -16.01212 -7.4542127 -4.7335773 8.584653 7.4177623 -10.184782 -2.0968041 0.34081182 7.2212234 2.2881784 -1.2720257 -2.9424098 17.12583 -2.502415 -0.9978953 -17.279644 7.282422 -0.91618884 -0.7518827 10.411357	Alvespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It derives from a geldanamycin.
25137840	3.7860909 14.209161 -1.0579478 0.7021338 0.55725527 -20.062536 2.372665 7.6642413 13.843574 3.1510973 3.3282962 -8.370024 -5.4445353 14.286026 2.665752 -1.93498 7.690482 -2.5118334 -25.879707 14.136411 -8.558337 -14.502382 -12.199931 -5.664251 -10.376195 0.7839744 0.049932778 10.295576 -1.7472196 -7.9243197 -0.4135344 1.4037246 5.512816 10.669642 17.011847 3.4187405 1.1240904 9.326214 -1.5031056 -2.6795523 -8.494116 7.0265045 -0.87640667 -5.1164794 -8.325415 1.6640302 3.0648096 2.4670534 0.6649798 9.772168 11.415495 -5.338851 6.9947844 5.6598334 12.377617 -3.4359455 -4.065275 0.25494972 -8.049895 -3.8883455 3.3727577 -4.4065704 4.2731867 9.580111 -7.7669897 0.88913274 2.2109094 6.341827 3.82761 -4.293131 3.100956 5.964538 -13.236831 4.426814 0.5554436 -4.0544147 -16.714998 11.9404 4.303279 5.9306445 -6.3068547 -10.588187 0.041934043 4.63263 -0.9237 -3.0929248 11.015924 3.8065338 8.773582 -7.6849303 -2.9711432 -0.8491779 2.1388466 3.1016445 -5.554161 -0.18413778 10.635968 -0.84542465 2.619924 -3.5654304 6.168938 -0.023489892 -15.175467 -2.024016 8.506297 1.0913463 1.0251622 -3.0382044 1.7513227 9.540233 -9.734225 -0.07522866 1.1341289 -1.3423896 14.172586 -6.8373632 -1.5162897 1.7493685 10.890533 7.477013 10.8161745 1.1880314 -18.873844 -4.3334846 8.064669 -17.60474 18.986885 8.820076 -7.224471 11.771702 4.472512 4.014004 -16.103739 14.451943 25.083897 2.7224855 12.311998 0.92953014 15.998003 17.06823 -1.6021746 -2.796688 0.6436469 6.6910067 22.888977 -8.181484 -6.46213 19.508015 -13.510133 2.5140624 12.098644 3.406779 -19.283205 -0.3624478 -1.8424892 6.1209154 18.912777 11.752488 14.304605 -7.898176 -14.38081 0.48977476 -18.40816 -1.1679924 3.6972346 -8.799292 28.18744 8.333377 -12.118344 -4.0855484 7.829378 8.584232 11.1160145 -4.4323936 -1.8291361 -2.2883687 16.593662 10.110804 3.1425996 5.433082 -6.057961 1.1362534 -8.5069685 -0.61743504 6.1242094 -3.839207 1.7381731 -5.895271 1.1841122 -3.9842522 9.999638 7.067238 3.8719003 0.16925564 -3.4190845 8.366739 3.0247505 -2.969202 -4.122474 0.9777583 -3.724198 -5.2563086 7.525739 12.525133 7.212826 4.3311634 0.39695632 -3.3948917 4.966214 10.566221 5.5177107 1.5517213 -6.3907127 3.0687032 -1.711441 6.511523 -1.0169537 3.8939073 5.4319572 -5.6188407 -5.5969915 -8.891457 -4.722961 5.9589963 -6.6436334 -11.665054 -7.097195 -0.96463543 3.4862084 -2.832342 1.7593439 7.134685 0.9476851 2.498865 -5.228067 -0.32301947 11.325871 -1.1591905 -7.681282 -5.9245114 -0.53120315 -5.9655094 -5.8231153 -1.102175 7.6556726 -2.1846533 2.2521446 -4.6054044 -2.214395 -2.799721 6.4415927 5.3726 -1.3504888 3.3797736 3.2511103 9.808074 0.29839295 -16.12254 -4.938342 1.7408438 -5.8373485 -4.0483103 -2.4234376 1.6050944 -0.08599554 -4.3468723 5.987129 0.35320383 4.064416 -1.3693992 2.1146903 3.9374194 4.372755 -4.070568 15.330717 9.905089 0.35887158 -9.695731 1.7744324 3.672473 1.8974856 -7.429243 -3.2839472 0.57484317 6.67777 -12.3645525 -4.04923 -5.0422397 9.455368 0.48765373 1.908293 -9.252211 17.044344 -5.6288843 0.84388673 -12.550466 -4.6533 -1.0891618 5.455477 6.0120215	DTDP-D-galacturonic acid is a dTDP-sugar where the sugar component is D-galacturonic acid. It is a member of galacturonic acids and a dTDP-sugar. It derives from a D-galactopyranuronic acid. It is a conjugate acid of a dTDP-D-galacturonate(3-).
69522	0.64992636 1.8160948 -0.6768966 -2.7518253 0.546938 -2.6836443 -0.6216214 2.5242324 -2.7493322 0.96896005 2.347153 -5.3638906 0.39728212 -1.1369727 -1.6759264 -1.9013643 -1.2245611 0.5360502 -4.8166933 1.0897381 -3.12146 -2.8449845 -0.37750602 -4.5971303 -0.8901265 2.2632668 -0.03164254 1.71058 -2.4529905 -3.3717265 0.36980104 -1.5661962 0.62487 3.1665838 2.4136271 2.670141 -2.0018818 4.2574058 0.034283727 3.8838248 -1.4415257 -1.8877475 -0.61103636 -1.0338229 -4.4281034 0.694326 -1.0473905 1.3096755 -0.7455687 2.7210984 2.3566828 1.3384221 0.68557 2.2668772 1.6714286 -1.3494334 1.0483112 -0.69977194 0.13418701 -1.7109467 -1.2061031 -4.388264 2.5337434 5.622643 0.043755233 1.9043502 0.72301185 0.24420732 0.19890448 0.48525992 0.53893703 0.33383292 -2.8974953 1.02215 -1.4375248 -0.029823586 -0.5358591 2.0102983 0.16615778 1.7381347 -3.3385391 -1.1004696 0.101276055 3.3076115 1.5024576 -1.4814186 0.69116247 1.6352906 4.063372 -1.1911869 0.39274865 1.6788384 0.7096088 0.68054557 0.04083775 0.82358027 0.5157386 -0.5626308 0.61996996 1.9848362 2.2015152 1.8553312 -1.8579417 -0.9060435 -2.5667045 0.9984933 0.13771346 0.98604625 -0.21930254 2.4093575 -1.6789324 0.34406486 -3.3277233 -0.6912951 0.16628477 -0.7069098 0.9340187 2.2672374 2.722704 3.5368643 2.687832 1.2476654 -3.401356 -0.62918067 0.6820776 -3.6765459 3.4439974 4.368892 -0.23490357 0.7420028 5.0230193 -1.0108247 -2.2989209 2.1689067 3.3524446 -0.5212552 0.51564354 1.227282 6.340287 -0.568606 -1.896296 0.6232665 0.18257701 2.2489183 5.0816445 -5.6289816 -2.6013427 3.7802799 -2.522259 1.3742836 1.0844057 -0.4650616 -3.38804 1.5857869 -1.1038693 1.5160977 3.5665696 3.5706203 4.166985 -0.4181722 -3.6728394 0.58127946 -1.8445772 -3.00749 1.9201993 -1.6794226 4.354694 3.1791606 -1.7816285 1.5329721 0.81383383 3.6493547 0.28035173 0.55117446 -0.94510424 -0.4390332 6.7334366 2.8131328 -4.835869 -5.9946084 1.6078511 -0.60254395 -3.1798491 0.4101044 3.8985083 2.5096228 -1.2891499 -0.490279 2.586405 2.829374 1.9829222 4.691092 0.16816574 -1.6130283 -0.6996609 0.91219664 0.5641517 2.2384863 1.6230519 -0.526405 -3.200892 -0.6624732 0.9059933 1.353323 0.31946206 -1.9103508 1.3110453 0.024788618 1.321108 1.3306037 -0.761164 0.1930017 1.1859983 -2.0833182 1.1897726 0.28991646 -2.960857 -0.6994167 3.4132178 -1.041021 -1.9418169 2.1919565 -2.5579987 2.4677556 -7.2952957 0.7074244 -3.1219695 0.2519665 -3.3197203 2.7960503 0.16494256 2.0962605 -2.6399415 -2.2195048 0.74251175 0.720647 3.5624914 -0.19618165 -1.2120152 -0.4457924 -0.19997117 -0.55967236 1.0952977 0.055071235 0.7833479 -0.63386893 0.3530053 -1.2650963 -2.218992 1.6290534 2.882762 0.5313785 -1.1583905 1.5508318 -0.30619898 -0.29330632 3.0019808 -3.0880456 -1.121069 -0.68764704 0.2721145 -2.588491 -0.7309901 -1.3573622 2.4048343 0.47885212 2.0906122 -1.3729513 3.2993267 -1.2810687 -1.8688473 -1.3723094 1.3376476 1.5900044 1.6205624 1.8549525 -1.2933086 -0.8236103 1.5332144 -1.7847831 -3.1061943 -1.0439287 -0.27340662 0.08300382 3.8932831 0.0777452 1.0654416 -0.1412211 2.4308746 1.1036155 4.7222776 -0.23643261 2.9191492 -1.3771843 0.026500255 -4.174245 1.4252447 0.21905707 1.8894582 2.3433611	2-aminooctanoic acid is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.
5311309	1.6941934 5.2025476 -1.4699725 -6.224751 -1.9863561 -6.403734 -4.1497107 1.3995141 -4.4162126 2.205067 3.7306058 -4.8807735 -0.17007461 4.132275 0.2167558 -1.8168981 2.7714102 -0.84820735 -5.7330656 5.513788 -7.665374 -2.6357965 -4.8805585 -5.340278 -4.097751 0.011682123 1.686877 8.752442 -2.4019845 -4.889201 0.5920985 -0.5400749 -0.34031585 3.7885587 4.7371454 2.5457225 1.420744 1.9974263 -1.3393797 3.9471428 -4.162858 1.6670573 4.769183 -0.57145184 -5.3728895 -3.4485364 4.642616 -0.7886731 -2.3522933 4.830641 6.8760915 0.97962224 0.71767855 2.0926027 1.1011298 0.9917378 1.9443468 1.0663382 -2.9848306 -0.44870988 0.87461007 -3.6068292 2.6236513 5.895224 -3.935561 3.771501 1.3660469 1.344894 1.0467758 0.77551717 -2.0122726 6.544939 -5.0750637 -1.1407166 -1.3165994 -2.9967184 -3.2070675 5.091948 2.509819 6.306369 -3.6868434 -2.51546 0.12972237 4.9029927 2.350172 -5.801768 3.0697308 -2.0462418 9.419984 -2.2779832 0.6314744 -4.009969 -2.5827935 3.4830062 -1.6851838 3.062965 -2.290516 0.021411724 -6.8138213 0.42876077 0.34963155 -3.3793519 -6.3145866 -2.901904 4.082602 -0.2593447 -4.238231 -3.614342 -2.7172832 4.8989553 -3.4233758 -4.861793 -2.2702057 0.6059313 3.645811 -5.1912413 3.0568986 3.6075218 2.8634987 5.617259 -0.35513622 0.6917934 -3.9458542 -0.0262907 6.6411586 -7.702392 8.330695 7.1086783 -0.46999693 2.1048684 8.696634 1.6355649 -9.617981 4.380931 6.308249 0.509638 -0.041666955 -0.7072947 6.3680706 2.3773327 -2.721541 -0.6410207 0.017144818 5.201244 6.09448 -7.352768 -2.3129551 4.1658826 -5.5504127 1.3616006 2.6193285 -3.9261274 -7.2497888 3.248782 0.99451596 -2.6055603 4.2056446 2.1006558 3.881465 -5.2453322 -6.3843803 -0.626203 -5.0459023 -5.1564026 -1.9399815 -5.0294266 10.82636 2.6029189 -1.8573468 -2.690436 -3.5953631 1.193527 3.7901819 0.50721014 -0.6409385 -5.141059 4.9439416 6.2824063 -8.490348 -4.8392572 6.2983294 1.4584467 -4.5276017 2.2432134 4.9280396 1.6752076 -3.147651 1.9041204 0.41557193 3.705175 8.006503 3.2533903 2.951046 -6.632385 -2.5790763 -0.33616483 3.0746012 2.188783 1.6795745 0.7675051 -0.27030572 -4.551403 2.0881078 5.0326495 0.7705525 1.6130197 3.6982782 0.3337827 3.3521485 5.3073373 1.5092878 1.2827355 -0.5718799 0.16088778 3.8440757 3.5106273 -4.477149 -1.4449748 0.24919903 -0.6885627 3.086452 -4.1168313 -5.007538 -0.80308867 -5.1018677 -0.49159873 0.70258117 0.4667426 -3.949124 3.1733825 -0.33577543 2.6003127 0.109637834 -1.9721885 2.1794903 1.8584731 0.065519586 1.4186842 1.2358662 -0.9935069 -1.1745098 -2.3405514 -1.9379338 0.53307104 -1.6914326 -3.5165055 0.17393902 0.6345124 -5.102579 -0.04210651 4.6015944 4.3376594 2.1775413 2.2546253 -3.5401378 2.5931187 6.410101 -3.5593698 1.0475644 -1.9395814 -2.3549452 -1.5245169 -5.2229447 0.9311973 -4.7732773 -1.3567693 0.5831184 0.76911616 4.1112556 1.2740221 -1.7793317 -1.840674 -0.09192237 5.509431 9.102398 -4.6800265 0.14681089 1.0399156 -3.3794255 -3.5582826 -8.063334 -3.9585736 -2.4265707 5.0180273 3.7338638 -4.23913 -1.7737455 -1.0212885 5.5562477 -0.18283099 4.891725 -1.1453085 8.013676 -4.217753 -1.8810017 -7.8077416 0.12866864 -1.6941574 1.0348936 4.9087753	Nateglinide is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent.
27176	-1.1317388 0.5925947 -0.2097184 0.98045814 -1.7250514 -4.78013 1.1648223 1.3987207 0.38780728 3.00856 6.952119 -3.2924893 -0.6795638 1.1849377 4.383597 -4.602847 -2.080439 -1.4775927 -7.402376 4.6095376 -6.437017 -1.6741347 -2.3572767 -1.2554715 -1.4602636 -0.8066463 -0.7782479 0.4620254 -3.0855262 -2.273395 -3.348663 -1.1054622 -0.26676404 4.696305 2.3581204 1.5225165 -0.82941574 1.9753485 0.27854717 -0.76435614 -1.8887284 -1.6560934 0.9820134 2.7862232 -2.401526 2.2180543 4.517494 -2.128627 -5.197119 2.019202 4.342021 0.70023376 3.862859 3.3197217 0.2583655 3.7404776 -3.8713288 0.91549826 -1.9429302 -1.0449047 3.2429705 0.13541375 0.4330045 -0.9861093 -3.5550992 1.5731074 0.9721439 0.92942494 0.28947166 -0.6994568 1.390999 -1.3854074 -3.0669107 -0.8689388 -2.6111503 -2.164305 -4.086963 2.3823342 4.0044107 3.678197 2.0926178 -3.294837 -2.7254086 2.5981917 -1.1629592 -2.3470178 -2.7914364 2.5842054 2.4975805 1.27271 0.97874975 -1.7236719 -4.605619 0.67633396 -0.23487689 1.635973 7.205552 -2.9020433 -0.32554984 1.0470057 -2.1586578 0.6153932 -3.4037242 1.5983673 0.4720026 -0.9806905 -1.3135965 -0.65632385 1.3578703 2.0629807 -8.438907 1.2839282 2.3241627 -2.4804783 0.35896456 2.4029205 0.008980617 -1.0885273 -2.2539728 5.0164227 4.511453 -1.736641 -4.032097 -4.0047994 1.235664 -0.90442103 4.2270947 -0.5051692 0.5849339 2.4566538 1.0073197 -2.5091224 -0.82903135 1.5611268 1.02236 -2.1448023 5.940041 -3.6051264 1.8131453 0.8871657 -2.9557548 1.4001495 2.2173154 -0.45537978 6.6320066 1.9952799 -4.3696923 3.9302547 2.3438263 -0.9062551 3.1028223 -2.8912413 -0.34344736 -3.1688163 -0.39223564 0.6278402 2.8678975 -1.8896855 0.17417397 0.45995474 0.17642216 -0.5821353 -4.2907887 4.780126 1.5206842 -3.6016233 5.5805345 0.9569927 -3.8241704 -0.17471609 3.947653 0.74539256 1.8405449 -0.28571472 1.1515611 1.9685154 4.8904834 4.36909 1.2992305 -0.019698527 -1.3313549 4.0853057 -1.9838352 0.8754914 -0.8352736 1.6699796 -0.77532804 1.2145642 2.4273605 -0.39281487 3.7444472 5.2538466 1.7753812 2.3844981 -2.0695393 -0.7647195 5.6846347 0.3492196 -0.15853074 -0.5202509 -0.8058254 -5.259604 6.6124196 5.4522915 0.7577088 0.24301301 -0.51345515 0.53985804 2.2946215 4.7694364 -3.796729 2.3535228 -0.13092363 1.7043984 4.36456 -0.08198001 -0.15359503 1.2027817 -1.9921603 0.7131498 -0.21961898 -4.199616 -1.9309496 2.4467533 -1.774416 -4.1353235 1.2531183 0.6433224 2.7300308 0.1615184 1.9740256 5.130093 -0.27872232 4.6672297 -0.5592286 -1.3280776 0.4863717 0.5143548 -2.3136704 -1.340436 3.2245374 -4.994263 -2.7902596 0.29211184 -0.8878386 1.6803083 4.3345075 -1.6307074 -3.2199464 -0.2422294 -0.15352339 2.8781502 4.5998006 2.3330655 -1.9146328 -0.26862058 -0.19426638 -3.676027 0.8464107 0.07903696 1.3901229 -0.43032733 1.8169318 2.244863 -1.1967912 -3.2970238 0.85029984 2.41544 2.6756468 3.4846377 1.911931 -1.0502882 2.5381293 6.8008566 5.579956 -0.6108895 5.2325945 -0.30808493 2.7677555 -2.5084653 -0.28389585 -3.9236505 -4.674769 2.371561 9.052552 -4.5116963 1.9191966 -0.5044703 3.4500337 2.8903627 7.2298136 -3.9162185 4.9769344 -3.4162793 0.08255568 -2.1355429 -2.0967066 1.6636425 7.4590054 -1.4734434	Sodium aurothiosulfate is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has a role as an allergen. It contains an aurothiosulfate(3-).
72193728	5.5743113 21.39755 3.7521288 -8.488261 7.1870193 -26.534096 -2.5013666 17.652983 4.5902166 13.565234 14.762043 -16.653137 -1.1548357 7.1402264 4.8490243 -9.881998 7.5502424 1.0119153 -35.924465 14.461494 -20.895445 -19.073355 -19.32671 -20.862017 -16.56314 10.028851 4.69729 19.894238 -9.309942 -15.901066 -0.5213866 -1.5870088 4.837012 18.625488 20.298826 9.933992 1.9887754 24.300064 -0.0144874025 6.636705 -14.061157 -1.1587313 -4.977589 -8.468819 -23.714407 -0.18975636 6.056461 1.8852754 -3.0097659 12.572314 22.077953 0.9544361 13.964934 14.037376 20.035707 -7.15683 2.9752872 -1.2910749 -7.396174 -14.235466 4.139288 -16.210865 12.073335 20.776972 -4.172226 -0.973058 5.589594 1.809014 6.851107 3.511044 1.2452471 8.175095 -22.242615 11.336509 -1.4803965 1.7856857 -18.344156 10.7878 5.8028026 7.111799 -10.768749 -11.516857 -1.0462439 11.370195 2.9987245 -2.9556983 12.683601 8.520197 19.578794 -12.3574915 -4.0516315 1.1024591 9.661342 4.433121 -5.5049853 -1.3733175 15.049702 -3.4401577 7.1189547 5.5207834 11.904221 10.24524 -14.172019 -2.8661425 -4.3785553 -0.45076793 1.5363988 0.54864496 8.91864 24.824114 -18.832737 -1.5083792 -14.6662655 -3.1184492 13.58579 -3.6344762 -2.3994884 3.478012 14.212501 17.236792 20.353226 0.5121636 -28.468666 -1.0140603 11.989428 -25.703993 30.586546 18.272118 -3.7078676 22.164742 16.939692 -1.478386 -18.976156 20.287125 29.440182 -0.56224054 9.423143 1.6609347 33.158653 15.934563 -4.0769973 -4.745882 5.1265554 19.144175 31.739523 -28.832397 -9.865019 30.098475 -27.13083 5.1825805 18.119503 -0.256852 -26.530346 5.2361765 -9.847616 7.7451973 23.35436 24.971006 29.841808 -12.2874155 -19.011776 1.8208935 -24.494547 -12.287213 10.802919 -11.328747 33.453182 15.369477 -17.378403 0.46777475 8.276867 13.985216 12.625802 -6.232463 0.61557806 -6.731422 30.149582 11.400101 -7.320406 -8.624937 2.9057436 -3.3832867 -9.225716 -0.6153816 18.9104 4.185286 -3.3106022 -4.228512 4.529585 2.0871656 17.974508 16.084892 2.6919744 -5.6919193 -6.099465 8.442506 3.6141925 -0.02036503 -0.31420434 -2.1733572 -12.067549 -10.729536 13.811572 18.068132 2.8593266 -0.465865 3.2114859 -2.967175 12.159492 13.633821 3.5644279 5.1604652 2.2200751 -0.6430186 2.995124 11.113764 -10.100628 7.3942504 16.9093 -2.58195 -5.001896 -5.9961333 -10.887664 10.960148 -23.355837 -9.297483 -7.5449724 3.525207 -1.505943 1.1784992 -0.54732287 12.850744 -10.411975 -7.00563 -1.1836206 2.7354357 22.309029 -3.1036048 -5.396237 -4.4674015 5.6513085 -1.1493995 -1.2618357 -5.627486 13.127777 -2.4159594 2.5844843 -10.131456 -5.67415 0.98013663 17.455137 7.2936535 3.69505 1.7347045 -2.3565812 7.219314 7.445416 -23.725136 -8.266744 -5.085035 -2.8671803 -12.801177 -4.3952804 -3.7971992 7.6539316 -4.1634784 9.288572 -0.6392732 11.43478 -8.689594 -3.1846275 5.494679 14.734594 -0.5108985 22.03547 10.590989 -6.125405 -15.298519 1.2633494 0.13534456 -1.2490927 -6.4390535 -7.859745 -1.295031 15.293631 -9.316123 0.36234644 -6.281178 12.303975 -3.5198376 18.341482 -4.571816 17.3632 -5.5013423 3.4707503 -20.418922 0.5573025 7.611369 10.1312065 9.924099	Dodecanedioyl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of dodecanedioic acid. It derives from a dodecanedioic acid. It is a conjugate acid of a dodecanedioyl-CoA(5-).
68149	5.1061044 8.171535 3.2012682 -11.464867 2.8785944 -7.7806144 -5.3294454 10.093273 -8.240721 5.3588295 9.029455 -12.492666 2.09819 -7.1467276 -3.9773786 -6.7583246 -2.1865242 9.551798 -14.654195 -1.943321 -8.761378 -5.152852 1.4838703 -20.537643 -4.024052 11.136771 0.70156115 12.595674 -10.24711 -8.96471 1.9904132 -8.714797 -2.8289793 9.229798 9.933399 8.822483 -8.326361 22.927568 -3.4207122 11.972613 -4.767196 -12.75656 -1.3875781 -5.011542 -15.797015 -1.0428901 -4.92498 6.710612 -1.1251895 11.368404 11.991527 6.7149577 8.930675 9.196507 7.967695 -11.409263 3.7730544 -2.6033134 0.4578275 -4.4340115 -3.5420847 -18.298855 2.1010554 20.553318 10.065137 0.9530956 -0.44563743 -3.2898402 6.9630246 -1.3749118 -0.9084874 -2.9476447 -8.147718 10.360914 -4.140984 0.4352612 -2.7056313 10.010872 2.339479 3.3758628 -11.420143 -3.1753836 0.83090645 11.207484 4.1401296 -0.80255425 6.5284796 7.1959767 20.634445 -10.309029 4.5485425 10.740051 8.509574 -1.3585587 1.6601814 -1.4579647 3.98138 -1.3717568 10.066721 12.052114 8.991465 7.003888 -7.908468 -1.5180397 -15.569559 7.9860306 2.895758 1.6803833 4.51411 15.072424 -6.343915 8.435057 -13.5702095 -2.309534 2.0092952 -0.31072575 -2.8835301 6.616721 9.884574 14.025594 18.285297 5.798739 -11.788741 -2.2518833 6.195866 -23.254894 11.429364 17.202606 3.6660306 10.774797 18.8561 -11.1457 -6.511167 7.885054 12.029753 -3.090489 6.597424 6.2067313 21.762499 -0.40368894 -11.921734 1.4687625 -1.1840272 7.5521293 18.725203 -25.431513 -7.8740644 17.480396 -13.07079 3.2877665 5.9514756 0.7376092 -10.823832 4.578093 -9.182779 6.606133 11.160958 18.192326 24.958462 -1.6129694 -17.819046 3.2134602 -9.909237 -12.658281 12.767416 1.7292887 11.402981 15.395447 -9.029125 12.777234 8.255613 15.002442 -2.738933 1.7564048 -4.554251 -1.0616128 22.872498 9.211354 -20.738966 -21.759357 2.526077 2.1560004 -8.744007 2.9726107 11.904548 7.6845636 -3.4253814 2.4906394 8.409573 14.829758 3.2562244 21.27679 -4.5336905 -0.21419354 -0.7536979 0.75460917 2.2869267 12.562817 7.9674935 3.0859103 -12.475695 -2.1511824 5.2444797 6.896282 2.6466684 -12.637391 1.5319474 1.3867439 -0.36184567 2.6246827 -7.259178 -2.0673459 9.528742 -15.211705 0.1488831 -0.85197484 -12.049463 -3.936017 15.6502 -5.483719 -5.495632 10.327292 -9.330817 8.681428 -30.931261 3.8995023 -7.949374 2.0337799 -11.35085 11.674511 1.153891 3.9836757 -9.307126 -9.740095 1.855369 1.9539192 20.06697 0.6505706 -7.8782263 1.248405 -0.97931343 -4.524933 6.4131393 -4.4846907 6.3219037 5.067142 4.584783 -3.7028089 -5.9628286 12.305165 9.9119625 -1.6219904 -2.6211662 1.8036766 2.0827267 -5.362581 9.943427 -12.906225 -10.745918 -6.640996 3.6458209 -9.985804 -0.35438222 -8.559941 10.08594 -0.7430517 -0.4548296 -11.400294 12.400732 -5.9476175 -8.188692 -6.5144134 2.9301581 4.542465 2.5008926 18.998901 -7.874045 -8.67837 12.527296 -6.0088034 -8.721716 -2.2266603 -5.147805 -3.97066 15.008651 7.0060177 3.7005649 -2.5971537 10.630675 8.960139 14.834483 4.48331 11.947943 -0.57106084 6.8751307 -13.0231285 9.138679 -1.6170349 7.394312 9.5813675	1,3-dipalmitoylglycerol is a 1,3-diglyceride obtained by the formal acylation of positions 1 and 3 of glycerol by hexadecanoic (palmitic) acid. It is a 1,3-diglyceride and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.
1049	-1.555298 2.129663 -0.73101395 -1.0470202 0.75923085 -2.3241277 -3.881724 0.82366335 -2.0932019 1.6136872 1.1991928 -0.81205976 0.47107968 1.081912 1.5166547 -0.57208616 -0.28617567 0.63951796 -2.3896198 1.3973072 -1.7625637 0.59158725 0.12889346 -1.0542659 -0.48442712 -0.52197427 -1.3431157 1.4928871 -0.40953457 -2.101153 -0.5538857 -0.27684298 0.8714106 0.2971699 -0.52222973 1.0739921 2.3857882 0.22605374 0.12374975 -0.09641434 -1.4527673 0.98828983 1.7792442 -0.08497091 -1.8994485 -1.5592718 2.4760761 -1.7643721 -0.5986527 0.070290186 2.5249965 -0.020318642 1.8424828 0.1872672 -1.8312958 -0.109556034 -0.844902 -1.1981294 -2.528041 0.28148326 0.5983896 -0.689671 0.8148115 1.1836171 -0.53540254 0.6117183 -1.291922 -0.612063 -0.6276182 0.88435537 -1.0222043 2.1346517 -1.2617863 0.027252197 -0.76718193 0.90563405 -1.2652793 1.5208235 0.39711756 2.1189737 1.5698475 0.21158528 1.6278299 -0.16737774 -2.161325 -0.6040757 1.704481 -2.0967069 2.2427623 0.2069417 -1.3065428 -2.8632343 -0.09745324 0.36351657 0.02750741 0.17103542 -1.9831448 1.1000946 -2.2489696 -1.2726405 -2.0966284 -0.49641126 -0.8443466 -2.0555222 0.598152 0.6984457 0.042451106 -1.6559935 0.088008836 -0.1387535 0.08622435 -2.8232012 -1.6111481 -1.5536525 1.8766837 -1.6705123 1.4838543 1.6481262 0.61067075 1.0480639 -0.05363429 -0.8311513 -1.8193879 0.00023993198 2.993639 -1.9723959 1.6367095 1.3770791 1.5725716 -0.5458956 1.4671208 0.61586785 -2.1059551 0.06919339 2.15126 1.1293285 -0.8892491 -2.9781797 -0.47905087 1.3281733 0.09313783 1.1694399 0.18466644 1.2392204 3.1581666 -3.0811508 0.08050816 -0.4233756 -2.612528 0.88218087 3.975569 -2.2738874 -4.289424 0.5462284 0.056780584 -0.7429949 0.33180568 -1.0097322 0.79733753 -3.221994 0.46133578 -0.16111973 -1.9054486 -0.48943353 0.735693 -1.2237306 4.044525 0.47008908 -0.23501569 -1.3956226 -0.6456258 -2.269171 2.6332884 -0.025121879 1.7529615 -2.4893482 0.53434646 -0.87959075 -2.2224984 -0.68229836 2.5259473 0.023994587 -1.4372916 -0.42518964 2.486029 0.49288732 -2.4699423 1.161654 -1.9232085 -0.23146668 4.0133743 -0.9989307 -0.62545 -1.4122297 -1.6115568 -1.2861847 0.95822406 -0.43247086 -0.19845828 -0.67991126 1.3088801 -3.4908905 0.6669514 1.3338042 -0.5301486 1.3550936 0.6357339 -0.16527659 2.9059772 1.7862608 0.38127086 2.8930123 1.2530497 1.9495187 1.5617625 0.3365884 -1.3109941 0.67905694 -1.040725 -0.9303511 1.36579 -4.425718 -1.9866502 -1.6284041 -1.9532722 0.90508324 2.2867372 -1.1644375 0.9823161 -1.3302174 -0.72784364 2.7781272 1.6761122 -0.28505355 -0.39944914 1.0217688 -1.6873565 0.10817596 0.9052538 -0.14364508 -0.58308065 -2.0718622 -2.2152224 0.34153238 0.15764083 -0.96543586 1.8683404 -0.051338956 -2.3255613 0.22341949 0.66236055 1.704106 1.7198205 -1.5365963 -1.138935 0.6402327 1.5078094 -1.9329501 -0.7978512 -1.2987581 -1.0231688 0.34633783 -2.089652 1.7493536 -1.8754323 -1.1154661 -2.1215296 0.14018928 0.35891417 2.3740778 0.25942388 -0.64730567 1.7970738 2.8779294 3.997531 -1.8821983 1.6042244 1.4318757 -1.1606153 -0.27823666 -1.3026193 -2.5723798 -1.4908528 2.371666 1.2995814 -0.77930695 2.1365812 -1.2022747 0.1303887 -0.9720021 1.6895667 1.5866467 1.0090595 -0.81036675 0.811769 -0.75147647 0.17176865 0.35242203 0.2151087 0.82800233	Pyridine is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines.
72715829	9.244214 20.427887 7.8494215 -12.142083 6.5347323 -27.440184 -4.470143 20.227194 3.3153248 14.9295 18.6366 -17.314331 -1.5583367 3.405045 3.4419549 -14.238673 4.0355644 2.0901582 -33.987747 11.316242 -24.802946 -21.833738 -19.621395 -24.135523 -17.199987 13.145997 5.8445272 21.20661 -11.201546 -18.84262 -2.6935055 -7.243147 2.9732573 18.664936 20.873032 11.267763 1.2741328 27.744888 -1.3222612 12.143395 -16.219378 -5.4738235 -2.9842327 -8.576401 -23.145771 1.9165349 6.474882 0.9232176 -5.9771447 10.341763 27.019478 0.67715335 17.22061 14.606795 21.882147 -8.782674 4.3986073 -3.9281547 -8.600342 -12.297456 5.207268 -17.025198 8.613621 17.792595 -0.46888122 -0.5316955 7.8310223 1.3238019 8.075874 0.4665589 1.76215 7.8498135 -21.994595 9.662782 -4.51235 1.1418322 -20.018366 8.446557 6.4159417 7.119998 -12.315809 -15.014031 -2.2763712 10.078377 4.6373596 -2.8018591 12.977545 12.280746 19.807318 -10.68872 -3.595055 4.4641147 9.011886 3.878108 -8.530023 -0.17075354 16.600132 -3.0096064 7.1082807 7.077471 12.839203 10.268997 -13.687008 -3.2579842 -9.451248 -1.2120835 1.2669747 -3.342514 10.766123 26.497433 -20.552492 -1.3101327 -17.054428 -2.0610213 16.537706 0.09089865 -1.6370159 1.0931891 16.257488 18.132223 26.257938 -2.1929135 -29.06518 -2.333747 12.857433 -30.707579 32.1122 21.586948 -0.6606388 23.16903 19.30914 -4.9046373 -19.402178 20.47242 27.900017 1.209416 10.863471 0.57912076 35.2177 14.377325 -3.7019162 -5.4751887 3.971572 20.894188 32.87207 -30.967682 -6.7710195 31.91807 -25.084982 3.8116589 16.949057 2.0564637 -25.957184 1.3122456 -8.437358 7.2748303 22.298302 25.30409 30.26752 -10.671149 -20.834387 4.678573 -22.739424 -15.79935 13.139625 -13.511261 29.341331 17.093788 -21.820461 3.7839584 8.782642 16.029026 11.041751 -6.463399 0.7150662 -7.834911 31.01207 13.154637 -5.300211 -14.168324 4.840883 -0.33297437 -10.733736 -1.9361362 15.520822 2.9173074 -5.9722853 -1.5431623 5.9254885 5.821502 17.755985 20.577631 0.7144248 -3.1822355 -10.856678 5.0788083 3.8400424 1.637007 -0.3507589 -2.3464093 -16.413406 -11.877842 13.639121 20.562523 3.066002 -1.6323249 4.1410336 -1.229561 13.649422 14.5045595 -0.16838047 1.868079 2.8440413 -2.2385044 0.8844489 8.992496 -10.373753 4.3339334 18.146269 -1.1852994 -3.6479135 -3.3213305 -13.256879 10.427273 -27.029078 -9.22348 -5.2956285 1.0889555 -4.2774935 1.7552124 -1.8663448 14.175254 -10.72255 -9.836179 2.640913 2.311092 25.564322 -5.2412024 -4.07683 -3.033751 8.757266 -1.7720492 -1.2011328 -8.854872 15.012316 -0.8674341 4.8999243 -6.2277226 -5.885338 2.6319954 18.892946 7.4788694 4.151375 0.8355229 -2.8522809 6.903698 9.520703 -23.346357 -8.087095 -8.353943 0.75148416 -13.515241 -1.3876309 -5.760601 9.568003 -3.543517 5.106384 -0.16758558 14.099916 -9.485905 -4.457992 5.7901855 18.487484 3.523731 22.461039 10.733348 -2.6603732 -16.273384 1.9506097 0.8150718 -1.3694652 -7.255687 -10.458407 -3.0536864 18.030775 -6.747547 1.3735461 -8.204975 11.593884 -2.9713514 24.22768 2.3367467 17.280315 -6.1990333 5.90239 -21.12337 0.9741571 8.653804 10.481644 11.645151	3-oxohexadecanedioyl-CoA(5-) is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxohexadecanedioyl-CoA.
122198200	-0.43704617 5.214024 1.0576766 -2.5161338 -0.66603386 -11.522836 -1.5772839 1.8885348 3.3857658 2.0316281 1.9147977 -4.4323206 -2.7680798 5.4358315 2.6234388 -2.1962528 1.867317 -3.0669644 -11.587218 5.6437216 -4.8144536 -6.6962905 -3.7884998 -5.653811 -2.9908226 1.1275157 0.716287 4.8064837 -0.71021855 -3.4568563 -0.21684831 -0.57344586 3.005518 5.183877 6.3767114 2.1918547 -0.3648767 4.070217 1.1807438 1.2063988 -5.4130583 2.8678522 0.58057255 -2.0865533 -1.0870826 -0.9285806 3.0257103 0.07309369 -1.1587144 8.609258 6.134148 -1.3838643 4.7177634 1.5930027 5.476189 0.4445171 -2.6161573 0.15547183 -3.3717775 0.54794 1.1055846 -2.1600614 -1.4572594 1.3269159 -3.2805002 1.345794 0.98909926 1.8006036 -1.218786 -2.317 1.3224772 3.2320397 -4.122363 1.0810499 -1.5526323 -4.0868487 -9.0415945 5.852022 2.385287 3.7849941 -1.8833361 -5.8382373 -1.2821655 0.21051094 1.2669034 -1.6695048 2.7842262 1.1568339 4.2896743 -2.3281631 -1.735927 -3.2007666 -1.369958 2.2582588 -0.2565263 -1.2043707 4.0332613 1.5712489 -2.7632427 -1.7712536 2.0102968 -3.9243162 -6.9696193 -0.62355036 5.0428705 2.2818842 -1.004781 -3.4253442 1.2164538 1.5500035 -3.9300034 0.64428735 0.29792577 -2.1235046 8.359094 -5.211548 1.1829635 1.9795357 4.5318 4.3808827 4.5092278 -0.03012316 -5.534938 -3.6585336 4.778925 -10.0227 7.8190947 5.0262537 -4.962873 2.9593883 1.7498225 1.7605605 -7.0447335 5.1756086 10.443561 4.3365126 2.0573068 -2.6733482 6.698023 6.967054 -3.358981 -0.63570887 0.6772875 2.9391315 12.662197 -6.0888505 -2.880414 5.8479047 -5.8032174 1.7126185 6.8526573 -1.1077895 -8.045963 0.59841484 -0.40696773 2.214545 7.919751 2.3669512 6.5895333 -5.426303 -7.7940617 0.7346401 -3.8949628 -1.6774272 4.475277 -2.9090474 14.581946 5.0710216 -5.562528 -1.1854987 3.0630808 3.3302863 5.1553593 -0.6488604 0.6128583 -1.2582105 5.585017 4.7300286 -2.4325287 0.171633 -0.1778774 1.445497 -7.3430777 -0.8884853 1.0689327 -2.317908 -2.2993002 -2.1649818 -0.53083515 0.05980756 6.3307657 1.5863736 1.0180902 2.3466487 -3.214991 1.069448 2.159934 0.15945357 -0.20591459 -0.42025155 -0.11290191 -4.1947904 2.8347921 6.88497 1.338833 0.60260737 -0.54215765 0.35240138 3.2491179 5.124034 -0.5177754 1.6239111 -2.7421541 -0.0012019724 0.96629107 3.4684846 -2.3296094 0.8604275 1.7268735 -3.68457 0.53333986 -5.3841257 -4.405075 2.221502 -4.2845387 -4.1843257 0.59640604 -0.08610256 2.1410427 -0.69544077 1.3428824 6.3692236 1.6205146 -1.0751728 -1.6533732 0.24220997 3.2364888 -0.36303785 -3.3597076 -2.0635352 -0.8946761 -2.7768595 -2.638647 -0.14632782 2.3578289 -1.2117957 2.6714096 -1.458714 -2.9479759 -0.34981155 1.6479083 4.0181694 -1.4336027 1.8506186 0.818984 4.3435783 1.8299398 -7.4399796 -1.6091769 -1.0120097 -3.3103004 -2.427145 -0.92613417 1.9967452 -3.3267217 -1.1794616 1.0566019 1.7111073 3.4213533 1.687245 1.0207187 0.029700615 1.8779298 4.8057623 9.400223 2.70648 2.3510623 -0.13375285 2.054727 1.944135 -2.6790814 -5.221757 -1.7429341 2.1438134 4.6494784 -4.6994586 -0.46784738 -2.3873603 6.717287 1.5597539 3.3873575 -1.182711 9.596731 -2.133897 1.3313124 -7.9260063 -0.45672637 -1.8184608 4.094566 2.9806073	P-tolyl beta-D-glucuronide(1-) is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of p-tolyl beta-D-glucuronide. It has a role as a rat metabolite and a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a p-tolyl beta-D-glucuronide.
9548571	-1.7756337 2.875307 -0.19185302 -1.5165062 0.22070765 -7.0699 -2.5072064 2.2173278 -1.8101217 0.99793094 3.2877216 -4.2748485 2.1376214 4.5897827 2.7361002 -0.86183226 1.3262479 1.4643246 -7.2735248 3.9409761 -5.0176578 -4.895198 -0.79916024 -5.3040104 -0.25922212 0.45248538 0.8400647 4.545179 -2.7665255 -2.5055895 -2.2599778 -3.3569283 2.2317863 1.3582265 1.0176469 2.4745896 0.9786017 2.7998383 -1.0739769 3.2350721 -1.3749328 -0.5965881 0.7902189 -2.5069551 -1.136023 -0.764183 3.883621 -0.18477581 -0.864462 3.9568934 4.451963 1.2306118 2.6075087 3.0666814 0.37493944 -1.126324 -1.660392 -2.8967257 -2.7815368 -0.5123006 -3.1032336 -0.5377227 0.36851102 0.33189797 -1.50486 1.3339204 -0.18973374 -0.26389557 -0.4385875 0.7816683 1.502595 3.3486433 -1.488116 -0.6155037 -2.6456313 -1.0534482 -3.8375957 2.5526874 3.310413 5.4867454 0.55156213 -2.227192 -0.047565185 0.16038248 -0.5881811 -0.8599713 2.1846025 0.6967772 3.678684 -0.44494426 -0.6002078 -1.8655918 -1.700529 0.3776688 -0.20659885 1.4965384 -0.14587273 0.3266914 -6.5868673 -0.42357612 -0.04591371 -2.0869522 -5.476868 -3.773596 2.9908755 -1.0845808 0.75182205 -2.8767564 0.59486234 1.0580801 -1.1434989 -4.7397723 -2.668424 0.13471895 5.199248 -3.4270122 4.028733 0.018173262 2.4353428 5.259224 2.9387465 -0.87298435 -4.9024596 -0.75907886 4.90498 -4.439435 3.4522133 5.829186 0.4496894 1.8566748 6.051026 -0.1493925 -6.268475 1.0159235 6.717504 2.6071877 -1.2133136 -4.6775317 4.552623 4.3348565 -2.935799 -0.47570282 0.061508775 5.2193165 8.079951 -5.6983614 0.2590858 0.40605515 -4.3239913 2.3025 4.356149 -0.44269377 -10.147001 0.03816697 -0.66656035 0.3064509 5.5047007 0.55207133 1.5322973 -4.47723 -2.4162805 1.790226 -1.0519242 -5.196727 4.0033 -4.6987534 6.0390606 1.8050151 -1.7758671 -1.2353876 -2.3375783 2.2480507 3.534885 -1.837194 1.7692404 -2.336785 3.5456913 1.937109 -2.5757842 -3.2781293 6.8174706 -1.364598 -4.4169273 -0.44721356 4.4166555 -1.9587158 -5.1649814 2.5571442 0.01063624 1.9699236 7.1317825 2.046688 -0.04240483 -1.2143116 -5.000969 1.0370423 2.9141243 -0.19444692 -1.8601607 -3.0800333 0.1092397 -6.4052978 2.9935653 0.7822758 -0.5479041 0.09133666 0.78170145 -0.20054647 4.8854866 3.1346672 -0.29334354 4.2125487 0.3659101 -0.13634409 4.2009625 0.7997366 -3.9738543 1.1401008 -0.44225597 -2.5239782 0.5252235 -3.1204133 -3.5620813 -0.77780527 -6.9019527 -0.41841426 2.2828782 -1.718777 0.04652576 -1.3291252 0.8299682 5.1747885 0.9775976 -1.7424003 -0.5842825 -1.0864873 0.7200813 -0.012926668 0.63978547 -0.3125463 2.4287248 -2.9194598 -2.2638404 -1.0970395 2.3767369 -2.3896527 0.7760266 1.1449156 -2.1020756 2.9034963 2.5016177 4.578685 0.016175527 1.9098037 -4.686445 -0.48834467 3.3621972 -5.600481 1.2744155 -3.0571167 0.6014978 -3.1139698 -3.2170348 1.510121 -4.927396 0.5413134 0.9130867 0.77537173 2.1108875 0.27207392 1.5680482 -0.2923348 0.13510568 7.6732373 7.7708545 -1.7143164 3.800105 1.992969 -1.0937362 -1.8721397 -3.5875432 -4.7315784 -4.8350058 3.8389068 4.6408763 -3.7659512 2.1617167 0.08323796 4.704569 -0.5241151 4.1082144 1.5115734 5.212994 -3.4524813 0.28091875 -2.3729818 0.4073691 -0.6980999 3.170855 1.8397168	3-(6-hydroxyindol-3-yl)lactate is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(6-hydroxyindol-3-yl)lactic acid.
123131550	-0.1217527 1.4030153 1.3195299 -2.9076798 1.2588887 -5.1884203 0.03890577 2.1562626 -4.5273566 4.414062 2.7013466 -5.5398498 1.0638171 -1.2736043 0.46022478 -1.9948719 -1.2838019 -0.04594323 -5.685054 1.643931 -6.2310767 -3.9698641 -2.850285 -8.703647 -1.5203209 7.0502133 0.65482324 5.8882446 -2.025219 -5.6728377 -1.9702003 -2.6623337 -1.0234709 5.5499454 4.9438806 2.3679285 -5.3684955 8.007492 0.269723 6.93921 -1.7381254 -5.7947235 -0.18362051 0.9336144 -4.8708816 1.01493 -0.1815154 0.57770926 -1.6796204 3.73128 4.176763 0.2747156 3.8075836 4.125787 5.3243356 -2.3763714 2.392794 0.28851023 -0.8281016 -1.4645619 -2.9192731 -5.460925 2.4336603 7.171123 0.02011028 0.69008976 0.28676838 -0.15437652 -0.40908688 -1.1524036 0.9723153 1.1929388 -5.0875177 1.6126413 -2.9500759 -1.3146902 -1.3333954 -0.43144536 0.68800366 0.09385499 -4.45367 -0.50112605 -1.3763845 3.790183 2.0981517 -1.5714614 1.1653986 3.928732 3.4847205 -0.13244577 0.6205915 4.0521064 1.1708574 0.7641172 -1.663849 -0.3178012 -0.78531593 -1.4982518 2.6660519 3.1892755 2.6863542 2.166838 -2.219522 -0.46837315 -3.240503 0.977811 -0.0560641 2.0973558 0.60216045 6.4157276 -3.708343 0.7037225 -5.518588 -0.6910151 -0.3995893 -1.8947545 0.9220275 2.0429878 3.3621228 5.405219 5.4826374 2.3069582 -3.321293 -1.2947725 1.6797731 -6.8823004 6.205681 5.37984 -0.6298226 2.731225 7.6284347 -3.1022356 -4.137419 4.6743884 3.0298371 -0.3009815 1.2352358 0.25889212 8.245884 -0.9368118 -4.2563815 0.10408922 1.3234944 4.8890176 6.5045247 -6.211594 -0.91559184 4.9079256 -4.2119107 0.9171803 -0.040768832 -0.40480694 -4.5857224 1.840554 -2.1102774 -1.0398023 3.8691587 3.7075338 6.6335363 -0.8587244 -6.6304355 2.2387142 -3.350638 -4.9211802 3.0201163 -1.8028853 4.4429054 6.7618136 -3.0869102 3.560441 0.22598353 3.7700381 -0.6685222 1.8189704 0.24034439 -3.1036336 8.261988 4.293192 -7.0299063 -7.8982925 3.566545 -0.24101369 -3.058327 0.6494804 4.30463 1.3930854 -4.0125966 0.77249557 3.4051526 4.674712 4.410791 7.269662 -0.767532 -1.4301302 -2.339356 1.4657031 0.85799944 2.8541787 2.722648 -0.8107908 -4.029552 -2.301142 2.5513692 3.2596776 -0.57504797 -4.3649387 2.0565884 1.2537836 0.7913418 0.9304331 -2.5792422 1.485337 3.1092732 -3.0727253 3.9381413 0.69314885 -5.780961 0.1617438 3.9327261 -1.4442207 -1.6435479 2.057403 -2.82086 3.3813567 -11.082607 -0.27970386 -1.0816137 0.15832034 -3.240187 3.2842915 0.8601906 2.6308458 -4.718152 -2.5738084 1.6587183 1.3766589 4.922853 -0.98610187 -0.4598502 1.0521405 0.9820872 0.9611004 1.6653152 -1.9645019 0.82355314 -0.81489694 2.5792925 -1.4733952 -3.5702388 2.4574735 4.475277 -0.29391187 -1.1681294 4.3858438 -0.6247259 -1.1862495 4.873058 -5.900643 -1.967329 -0.9130123 2.6183698 -3.332105 -1.2088542 -3.3772738 2.4506886 1.9599812 4.268558 -2.1839283 7.03879 -0.86341196 -2.8377335 -1.3750517 3.990532 4.0788274 4.1798925 2.477906 -0.93361026 -2.5473819 1.1905178 -4.772089 -3.7554882 -2.4660752 -2.8224008 -0.6443683 5.3087015 1.7526901 1.7120157 -0.21397151 3.6277738 2.6241524 7.5219345 1.3332542 2.6570952 -2.0671558 0.099849865 -4.437326 1.9835318 1.7137016 6.0239797 0.7925395	N,N-dihydroxy-L-pentahomomethioninate is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxypentahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-pentahomomethionine.
21145097	-0.07109696 4.314518 1.9367245 -3.1931372 -4.6030645 -6.5646687 -0.83016366 1.7851464 -1.2431962 1.6147032 3.1975918 -3.8414953 -0.24564803 -2.0039217 -1.5605762 -1.6088451 -0.7075235 -1.0514305 -6.4388285 3.0611975 -4.3117228 -5.0860033 -1.9339286 -4.2081757 -2.6562793 1.2264847 2.523462 2.6865208 -2.0701964 -4.757101 -1.2236443 -4.2798333 -0.31890118 3.1619422 2.8731048 3.3269215 -1.0266223 3.1389303 -0.30712232 5.327255 -2.8919983 0.28454727 -0.31937262 -0.84195524 -3.123395 1.5040727 0.34490284 1.7796688 -3.1382096 3.1065273 5.0713763 0.81195533 1.5047512 2.5390756 3.5322447 0.84615237 1.8451021 0.58342916 -0.75123453 -0.9872893 0.006444812 -2.6200378 2.216361 2.7958944 -3.10566 2.0495262 3.7704363 0.7306738 0.33229265 0.8946493 1.7829344 4.5606117 -3.6931381 -0.5449643 -3.0401645 -1.5581186 -3.6711767 -0.05757215 0.54133576 2.7374008 -3.7171319 -4.2056336 -0.6265842 1.751349 2.8155072 -3.25912 0.75350076 3.1409698 3.2981062 1.0139413 -0.24605203 -1.4863536 -0.869809 3.1779604 -0.08357452 3.2756774 2.0240092 -0.6979761 -3.2736428 -0.7422029 3.1792128 -0.5639895 -3.3165877 -4.0480976 -0.36823022 -2.8089583 -3.262358 1.7918075 -0.4216802 1.7195055 -0.7898577 -2.6286356 -2.818091 0.14495267 2.6705751 -0.3282695 -0.6057384 2.1114082 1.9496334 2.1672182 1.1323599 0.016051173 -3.993463 -1.4681562 -0.07266499 -1.9721999 4.464665 5.744045 -1.0037287 0.8847854 3.2428472 1.1128987 -4.7724504 3.1150808 4.617317 -0.09440336 -0.27611515 -0.56125987 8.023634 0.34624317 -1.4575135 -0.4846804 -0.3883735 3.9575417 6.552653 -6.185564 -1.0012408 3.0855985 0.21167892 1.0564169 0.72214407 0.413001 -4.757574 -0.22865069 1.8538221 1.2403716 5.1243052 2.3757868 3.6081169 -1.2585404 -5.2736187 0.9010128 -0.654558 -2.5169814 0.68552417 -3.2779357 6.785316 1.2031989 -3.0526586 2.0058372 -0.48175827 3.6962976 2.1673937 -0.62015134 -0.9540935 0.10470183 6.0109487 6.092213 -1.5311764 -5.388551 0.6634855 -1.433269 -5.040139 2.3460853 1.0614287 -0.4224382 -2.076294 1.366809 2.1316054 1.7719054 3.7843478 4.729562 1.8156933 -1.1404879 -0.8370303 1.689129 3.6458986 1.7995536 -0.19277924 -1.3634115 -2.5337574 0.18451385 2.4908764 3.569516 1.1878302 -1.3436432 0.8011788 0.97475827 2.577413 2.7888744 2.712467 -0.63533664 0.10627504 0.47823986 2.054507 1.3948476 -3.9716566 -0.52440697 3.7153516 -0.06599422 0.3701769 1.7605217 -1.5702348 3.1237597 -5.6211534 0.09928378 -0.9024962 2.5049374 -3.2590764 2.4600182 1.5527524 2.5550983 -2.7850637 -0.19661164 2.3631525 -1.5074456 1.8509518 -0.6879736 -2.9927168 -1.2206202 1.2398684 -0.74377745 -0.20372242 -1.2053553 3.6498609 -1.7500175 -1.5150105 0.77474976 -2.285752 0.7172266 4.216101 1.8074706 -0.5473217 2.4632468 -0.4282922 -0.7854878 2.123523 -2.028773 0.5378744 0.360403 1.0323074 -3.801787 0.12080372 -1.1893649 -0.43590218 1.118682 1.5303028 0.46564457 3.5530157 -3.6987286 0.6740525 0.6872773 -0.28780234 2.143984 4.5049815 2.3797207 -0.37891638 -2.2280197 -1.0178154 0.1658573 -1.8744887 0.992101 0.2390754 -0.46415555 3.9662008 -1.369945 -0.7735553 1.4408171 2.6009634 0.77092725 5.2528625 -1.26209 4.203519 -4.5413733 -0.38477653 -4.614959 -1.2600433 -0.2260551 3.9483504 2.0020146	2,3-diketogulonate is a dioxo monocarboxylic acid anion that is the conjugate base of 2,3-diketogulonic acid, and the major species at pH 7.3. It has a role as a human metabolite. It is a dioxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a 2,3-diketogulonic acid.
11120	-0.7936071 0.863866 0.19130826 -1.470905 -2.3216205 -3.6114154 -1.4166386 -1.9577855 -0.0895268 0.56104255 2.338361 -1.1317436 1.3482484 1.3314655 -0.397627 -0.47427663 2.12866 -1.0484973 -3.3816047 2.856219 0.67356986 -0.6338945 0.62372935 -2.1136773 -2.1981125 -2.67248 0.6117356 2.7591548 -0.53347784 -1.2671375 -0.10866973 -1.006204 -0.27528083 3.190245 1.124116 1.469131 -1.1279237 2.3565354 2.3467028 1.0898614 0.20254089 2.2831137 -0.6393967 -1.1143285 -0.29351488 -2.9353025 -0.45649981 -0.49357027 0.63428205 2.062669 2.6391342 -0.84115934 0.5203955 1.8566316 1.1306204 0.96777934 0.19648536 -1.3919055 -1.1777518 -1.4676807 -1.2926244 -0.9790981 -0.88428426 2.8309484 -1.7236979 0.39684245 1.1037831 0.23057261 2.3518767 1.4568253 0.62376976 2.238991 -1.9532572 0.8596806 -0.9995537 -0.81476164 -4.316445 2.4605222 0.20674226 2.9623985 -2.2340832 -2.349236 -1.2170012 2.1111894 2.2167404 -1.7145588 -2.2136238 -0.68963087 2.4039814 0.27096054 -1.2275892 1.31673 0.9907159 3.0608602 0.020855442 0.53989124 1.6637878 -0.60195065 0.46296313 -1.3341897 1.3903948 -1.5458694 -1.8847595 -2.2902482 -0.6322055 0.87728214 0.012934677 -3.7388043 -0.7448533 2.4586864 -0.040873244 -1.4142988 -3.0549102 0.13386707 0.5890837 0.06422243 0.31781775 1.0221109 0.44758278 -0.6190756 0.9584917 -0.3287065 -0.05767668 -0.9894681 0.8807435 -2.97053 3.1313004 -0.09338437 0.18974838 1.6082764 1.4704784 -0.18982804 -3.287388 3.730482 1.5356525 1.1639272 0.022394896 1.746326 4.0849357 2.3687031 -1.4247963 -0.50381243 -2.1814706 -0.058000684 3.0960085 -3.3963075 -1.5129758 1.6107264 -1.118898 1.0784608 -0.17638999 0.41899794 -2.3678832 1.9922919 0.8011784 1.0711124 1.1948729 1.7660023 3.1939535 -1.7288501 -4.5671167 0.2977839 0.036710247 -1.0286582 0.55167615 -1.8255147 4.2601147 2.983987 -4.1400094 0.8434169 1.5768262 2.6543393 0.5102712 1.6171736 0.5258112 -0.77110887 2.8210852 3.0266762 -0.33072025 -1.5110362 1.189645 0.0115134865 -1.1597359 0.8178644 0.8167431 -1.0628098 -3.8144681 1.3009788 0.7322856 1.0789062 0.77477777 0.54079723 2.1323793 -1.8787913 -0.15986985 0.023839638 3.89672 -0.52855444 1.1025345 0.6919769 -1.933895 1.0456624 0.82656443 2.6265938 -0.31496504 0.0077051297 1.5367836 1.8820746 1.384677 2.3870063 -0.2690169 -0.748135 -0.51400375 -1.7753361 1.0935831 0.8331883 -1.9171991 0.41654003 2.2434087 1.46869 1.1537042 1.2601659 -1.0565758 2.1556509 -2.4240513 0.43377662 0.55432737 1.7534722 -1.1282624 0.2948153 1.8864825 1.9356015 -1.9972113 -1.5633725 0.63845646 1.5355268 0.23299697 -1.0642717 -1.9733125 -0.42414132 0.23138064 1.8762051 -0.17278147 -0.90735257 -1.4678694 -1.929463 0.10900497 -0.061017066 -1.7565159 -0.84131587 0.47071806 0.046084996 -0.09945771 -1.2559046 0.61042845 1.1355665 -0.7206067 -0.83866704 0.52728343 0.044487827 -0.83406174 -1.8268456 -0.91216433 -0.6389071 0.35176376 0.17074183 -0.45132822 0.9858078 0.28095388 -1.1129031 -0.80855715 -1.4124763 2.1824353 2.3093264 1.0464191 -0.9114697 -0.4511323 -0.21447754 0.58394146 0.10351822 -4.589588 0.8344955 -2.3346527 0.6405082 1.2751372 -0.09170073 2.0769205 -0.4739682 0.8731823 -1.2315052 2.9219012 0.30202192 2.9797063 -1.72669 -0.000827644 -2.2569318 -0.20880812 -0.34131992 0.6074521 3.4780817	Methyl oxalate is a diester, a methyl ester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an oxalic acid.
124108	8.897427 6.8681083 -0.4126041 -0.9563311 -5.0457683 -4.4940505 -3.818125 -0.37021673 1.9185997 7.665184 7.3142834 -2.622877 -2.7899885 8.101215 0.37242353 3.769291 10.412087 -1.8691095 -10.61004 11.319873 -5.2163873 -7.115121 -10.511523 -0.30382374 -6.8497367 1.7918811 0.48089796 9.412999 0.17082508 -4.4639425 1.6003292 -0.43670267 -0.7685735 10.419481 11.439767 -3.6267753 -2.8135042 8.287207 -3.4666166 -5.687318 -8.781996 5.5835657 11.340061 2.5271585 -3.3267825 0.6548297 1.7032002 -0.6704457 -6.9223347 6.106373 5.0482974 -8.429097 5.1663547 -0.46567494 2.1995966 7.378954 -5.072788 8.541402 -6.292669 -1.7929403 9.399546 -1.25202 -2.5862172 17.016695 -6.7870693 -4.9737015 0.9332757 3.9711332 1.3660368 -4.6600595 -5.0670505 2.0128996 -5.468289 -1.7044724 3.4479718 -3.1124399 -4.7075005 10.371891 7.1442127 7.5347524 -3.8463206 -3.7214274 0.24214247 9.547182 0.57593346 -8.186699 2.784638 -6.6181507 10.463291 -3.3520923 5.4004183 0.89827836 -8.058903 1.7222805 -5.6938343 6.7303567 0.95443064 -4.38772 -5.0852103 -6.394185 1.5380619 -5.389609 -9.156194 -0.55971825 11.799409 4.882244 -6.490866 -6.399866 -6.2321186 10.811188 -8.640372 1.9407649 10.592507 0.056170985 12.04058 -6.552934 1.8598238 1.2343549 7.4174485 5.5201583 2.4594593 3.4288664 -9.373213 -3.1575615 10.406212 -9.440817 8.265005 2.4759603 -3.1242452 6.568604 2.467895 1.3037336 -13.509415 8.034089 9.887687 -0.049127966 8.749069 -1.3255179 4.624394 6.7027144 -1.8480054 0.73941743 2.8414285 1.5000496 5.1789885 1.6532701 -10.901468 11.069422 -2.293599 3.0536585 0.14647919 3.6735988 -4.1193686 -3.77439 1.6010487 -0.26836714 10.746871 3.6309633 3.2608576 -2.2085333 -9.3574295 -5.976412 -8.801698 4.185265 -7.888144 -5.10402 13.812614 6.0341463 -11.718515 -6.3818555 -0.83492327 1.1689887 4.4106684 -2.8728793 -1.5126268 1.5338459 5.005067 10.0093 1.460234 5.1361814 -4.4465313 3.501295 -4.53164 3.740036 3.7109027 -0.5659911 -0.35359398 -3.2181187 4.319445 -0.14243396 7.357941 6.902141 2.6249926 -2.683617 1.0614783 6.265783 5.6465034 -0.0882392 2.277533 5.193979 4.844759 2.0440693 6.053716 6.27419 9.180749 4.067532 2.4534104 -1.3867741 1.5613902 8.761764 3.2065074 -0.055267 -6.257605 -2.0898318 5.06145 3.6150162 3.4101157 -4.225934 -4.282396 -0.26083425 2.5108516 -9.0631275 -1.9960982 1.2147512 -5.8528132 -9.770129 -6.7550516 1.0154921 2.5153253 5.6240654 1.8316911 1.7242204 4.472179 3.8436759 0.6828592 5.514294 2.9959626 3.1824093 -5.0938616 -8.139342 -1.3144455 -5.5687428 -5.1849694 3.8049648 -6.6004877 -4.677071 0.99368805 1.9570825 -4.0648065 -6.627499 3.0284905 0.8208462 2.5733094 3.7750595 1.9792085 6.621071 3.659344 -10.184453 -0.72925663 -0.8647145 -6.3407145 0.8972413 -4.335765 -0.5797781 -6.9641204 -8.407003 2.4893057 -2.047008 6.5703516 2.4927964 -0.70747536 0.8641186 -2.3731558 3.1065795 10.354702 -2.3953972 0.96533227 -4.568303 -3.270719 -6.0221405 -5.666257 -8.811828 -3.5391717 4.161754 2.7811227 -13.721674 -7.1272936 -1.1030813 7.6726127 1.418327 1.917162 -12.2646475 15.016197 0.25589198 -2.1827233 -10.45822 1.3925475 -3.8426666 3.5249286 7.108798	Amantadine sulfate is an alkylammonium sulfate salt obtained by combining amantadine and sulfuric acid in a 2:1 ratio. Used as an antiviral and antiparkinson drug. It has a role as an antiparkinson drug, an antiviral drug, a dopaminergic agent, a NMDA receptor antagonist and a non-narcotic analgesic. It contains an adamantan-1-aminium.
71298075	-2.1415658 5.7325587 2.8643577 -0.0075678974 0.2597891 -15.910664 1.7442669 -1.3687952 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398656 4.8327065 -6.6453137 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9037999 -4.4111433 1.8847693 -0.8487171 2.3257954 6.847143 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.43328 2.3817832 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601706 4.9956794 -2.291647 7.808334 -0.5915653 11.877016 1.086219 -3.6905894 7.6389885 -2.7648544 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.54989594 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.8447189 -6.80175 -5.4346294 -3.7967372 2.223591 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368506 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386453 6.5798945 14.350768 -4.2301726 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.5704203 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909331 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520623 -1.2114961 4.9758472 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.2979071 -2.496877 0.65587986 0.19600442 6.1438656 2.0800614 -1.5055801 -6.408725 -2.9119558 -4.565031 6.1652308 -0.75674176 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.45931494 7.398263 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587892 8.599747 -0.44456905 -10.286951 -4.8910446 -3.9692929 -1.9511875 -1.9634635 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.6002141 -2.83245 2.7711594 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.312571 4.022767 -6.888741 -3.7220259 1.6996773 -0.0985015 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.7736871 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.2253346 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147	Beta-D-Glcp-(1->3)-L-Fucp is a disaccharide that is L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a disaccharide and a beta-D-glucoside. It derives from a L-fucopyranose.
49852413	-0.78497475 2.9230103 -1.0592045 -3.8059356 1.0567974 -3.9225914 -0.20633419 3.9881384 -2.5333707 1.7631793 1.8288609 -5.7473893 0.5611633 -1.880175 -1.2082565 -3.2064433 -0.27277637 -0.14707005 -6.4543943 2.7427857 -4.1871037 -4.452718 -2.6662638 -6.8286557 -1.3101412 4.0438957 1.9507405 2.7551193 -3.3401794 -4.9506674 -0.9773048 -2.2313955 1.496709 4.990251 2.0428677 4.020099 -1.7566664 6.343728 -0.20556647 5.890426 -3.0873864 -1.5851529 -0.6585374 -0.8623096 -6.592609 0.9743088 -0.56785977 1.3924277 -2.2885146 4.0202494 2.6346889 1.9654417 1.0257254 3.5851846 2.6013834 -1.3836926 1.7163144 0.4036305 0.5004869 -2.523837 -0.20130804 -3.9317257 3.872436 5.122999 -1.4365772 1.0367243 2.1337185 1.2504544 0.18644327 0.5159998 1.9293164 2.3072045 -3.3983738 1.2208419 -1.5231344 -1.2116247 -1.5725971 1.5137703 1.0059351 2.8412073 -4.5245886 -3.4336362 -1.298835 3.4664507 1.9165306 -1.9725257 -0.77514225 2.801681 4.74702 -1.4646313 -0.64183825 1.9048417 1.1944835 2.6466217 -0.0047646016 0.45675033 0.52112263 -1.7880559 -0.78577995 2.3121417 2.1259682 1.9053917 -3.2039087 -1.9584364 -2.5834093 0.5448582 -0.94588196 0.797206 0.5092878 3.5129387 -2.6596072 -0.29731956 -4.4138618 -0.6363504 0.727687 -1.4426992 1.2808843 2.2062013 0.86241066 5.5947204 2.6785169 1.2035775 -4.565966 -0.934319 0.5981739 -4.1669216 4.2303987 4.4972034 -1.0131476 1.912763 5.941154 -1.1892635 -2.4606192 2.1949587 4.319026 -1.0877393 -0.7087528 0.828326 9.513673 0.30197594 -1.7132434 0.09221673 1.1262664 4.4116135 6.155859 -7.949344 -3.6316876 5.0746217 -4.2095346 1.925353 2.239488 -0.87579584 -3.570024 2.1792765 -1.3777225 1.5693308 6.2980795 4.453344 5.67201 -1.328713 -5.832592 0.16099504 -2.5159535 -3.825561 3.0932257 -3.3501365 5.9716516 3.6824298 -2.9944277 1.2593932 -0.096448384 2.606206 1.2420298 -0.008608252 -0.50041914 -0.97944206 8.707905 4.331073 -6.8071036 -7.293834 3.5526686 -2.3070812 -4.4977946 1.2575192 5.2347474 4.002309 -1.5163283 -0.7636097 2.8699033 3.3512132 4.31625 5.542389 0.25800627 -1.8391547 -2.3344579 1.6558089 1.8551006 2.9730272 2.2271981 -1.8946313 -5.0689015 -1.5603918 1.797853 3.458872 -0.56740075 -2.7832186 1.942316 0.9313132 2.1304452 2.1183982 0.057958357 1.4836577 1.041373 -3.3155732 3.1352746 0.015038967 -4.9482465 -1.2699096 4.525455 -0.41758537 -1.2942141 3.720227 -4.018424 4.033142 -8.058189 0.4550954 -3.1698565 2.6530488 -3.22163 3.1403525 -1.0413103 2.0961251 -4.396206 -3.083314 0.93276966 1.2113883 4.410067 0.2680472 -1.0935471 -0.44503886 0.74197197 0.15923052 0.105229974 0.0335491 1.6449934 -2.3020043 0.82018316 -1.9608169 -2.7474127 1.8130544 5.746649 0.91692084 -1.2841814 1.9124317 -2.034395 -0.9506034 4.893408 -4.275101 -0.95651877 -1.676042 1.0483696 -4.9610124 -0.67936826 -1.1494565 1.7454977 0.6613793 3.9967263 -0.42399466 4.2098126 -3.0619664 -2.6842165 0.5866908 3.5308154 2.7866666 3.3571024 1.7784004 -2.215815 -1.7874329 0.037518322 -1.7370145 -4.1822495 -0.9082929 0.2774885 -0.9079504 5.384995 -0.89278215 0.8363278 0.84711456 3.8614478 -0.117692366 7.009094 -1.6094303 3.1852386 -1.0116705 -0.237733 -5.146873 2.058308 0.10949219 4.2745876 3.0627975	N(6)-(2-carboxyethyl)lysine is a lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
129626722	-1.5468813 10.746849 3.9525232 -2.6107934 0.73402727 -25.503126 0.064639375 0.8552325 14.388784 6.0630093 0.6755396 -6.3337 -11.669771 9.19375 5.6057997 -4.0924425 7.092845 -8.725508 -33.387383 12.955687 -6.960988 -19.605375 -13.683226 -8.691148 -13.1945505 2.2746632 1.7049774 11.983845 0.72059095 -8.540309 3.580853 -3.7889504 1.9101615 11.75038 23.732391 -0.20929988 -7.6531467 17.479729 2.2034895 0.53266084 -12.840268 5.20929 -2.8293371 -1.1123387 -6.0916896 -2.5463288 -2.7066028 9.328139 0.8188535 27.716957 10.397024 -4.504626 12.869926 2.0755916 19.315567 -1.1731522 -4.5576644 9.248382 -5.297846 -3.9078846 2.7439058 -10.170894 1.6220181 11.580912 -7.5205398 1.2580324 6.164103 3.1755378 1.1853132 -7.9301066 0.34355912 6.592293 -14.416863 8.135581 -0.8102815 -7.5293183 -23.557878 16.67318 -0.49762505 6.1783338 -15.241771 -8.166008 -5.519318 6.5799804 7.3469405 -3.9248228 10.600746 3.3469834 14.747714 -6.513868 -2.8283365 1.195397 -0.5029092 3.650911 -3.8542604 -7.8823385 11.427753 2.5828853 3.055408 -3.4243243 13.343958 -1.0767533 -16.725885 -1.0603523 8.242938 7.167057 -0.11542778 -2.4711685 2.390995 9.194579 -9.710938 8.272777 1.5991076 -2.7887168 19.492542 -11.555161 -4.6658816 8.010436 14.012131 11.917838 12.867163 5.57219 -14.306019 -4.631788 7.005762 -30.034466 23.204449 12.137618 -13.990332 12.524184 4.1255584 1.2767981 -16.408506 22.581814 28.038994 6.906159 6.7297254 -2.1151967 22.162373 18.307434 -12.360592 -0.2809101 2.0312934 5.8920417 29.310421 -15.102715 -10.95752 23.276709 -18.988607 3.1555903 11.682598 6.1984377 -12.765768 5.218919 -2.0340598 9.448837 24.434069 15.430454 28.277874 -6.430245 -26.03625 2.5374181 -11.007606 -3.711519 8.218906 -3.1596994 36.79636 13.541382 -16.655664 2.3801262 12.762535 18.377787 8.465313 -0.94861895 -5.0217056 -1.0425595 18.269316 17.951628 -8.0577755 -7.797937 -11.901199 2.9705336 -15.090104 -0.72501117 2.9667196 -3.4411175 1.1626563 -8.056481 5.3263707 0.70929706 9.997584 11.248112 3.2487965 7.8932886 2.3043633 7.4460773 3.7702396 2.9631686 3.9921403 4.2976413 -2.3511715 -2.7435508 8.172952 19.337986 7.0715437 -2.773847 -2.9438672 2.6232672 -0.29249907 11.406383 0.63912964 -5.8646436 -9.004775 -10.096112 -6.501351 11.418377 -3.6124709 -0.5035419 7.5655065 -6.210282 -3.6948423 0.57547206 -2.2525005 12.57005 -10.090037 -11.040939 -13.82043 4.652912 5.42155 7.8808646 1.6215472 5.618462 1.7831997 -0.08199669 -2.6284397 4.078029 17.476604 -1.0469652 -18.809902 -7.644031 -3.8379729 -0.13788426 0.62311304 -2.4983141 11.272989 2.2220917 2.834875 -8.537675 -3.6952214 -2.4600625 5.4904084 3.6477566 -8.323193 7.234683 7.652002 9.362059 -0.15724432 -20.755798 -7.85128 4.607802 -8.550103 -8.835834 2.7881854 -4.378634 4.2115254 -4.932886 6.9686437 5.4315295 12.793039 -3.5743103 -1.0201842 -1.077911 2.4947226 2.8141878 18.859062 16.923697 -3.8004043 -10.740096 9.349793 6.8282027 -2.3530953 -5.703919 0.3473862 0.061203428 13.601745 -10.957056 -5.1238747 -6.248438 15.548832 4.8932657 8.485364 -5.7502475 23.202993 -2.6053193 6.504748 -21.538166 -2.4727063 -5.5684104 9.420266 6.515469	Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2,4Ac2-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-2,4-di-O-acetyl-6-deoxy-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
192781	-0.49895358 3.3257506 0.7574456 -1.9844717 -1.6963906 -4.6934977 -0.15092424 1.2844533 -1.1608527 1.7432605 0.8060956 -3.1400752 -1.005794 -1.4587754 -0.5490382 -0.7018459 0.5440858 -0.19759858 -4.9803233 2.4828382 -2.307621 -4.05552 -0.6977294 -3.8962688 -1.4019798 0.41231114 1.8693489 2.337767 -1.2530116 -3.0758038 -0.37632978 -2.2608492 -0.8180793 2.581094 2.0770612 3.0188856 -0.8087511 3.4922078 0.063337535 3.4961212 -2.155298 0.83144146 -0.22814614 -0.24876106 -3.0359712 0.8936467 -0.19671184 1.7909157 -1.3331362 3.5462425 2.791405 1.6096002 1.1052227 1.1116254 1.9408485 0.11622836 1.19474 1.087414 0.092624635 -1.6058456 0.685847 -3.3106267 2.3844502 2.4434276 -2.0204794 0.98283833 2.5124345 0.29488677 0.43821698 0.93048024 1.3652493 2.895239 -2.6798134 0.59889716 -1.5209559 -1.0865161 -2.2419703 0.9037068 0.7722148 1.9537067 -3.1531215 -2.539502 -0.26137072 1.7569692 2.350976 -2.6083472 0.7632556 2.1294823 2.9490445 0.18293545 -0.13971698 -0.01428248 -0.09930977 1.9430263 -0.112738594 1.2125809 0.60033244 -0.98288274 -1.7923847 -0.8349756 2.2357697 -0.25996703 -2.888364 -2.9138713 -0.4798571 -1.0336423 -2.6545494 1.8883623 -0.09377624 1.9215618 -0.86453056 -1.2873268 -2.7889028 -0.6673558 1.6310679 -1.0438027 -0.063168585 2.9878712 1.0602174 2.070473 0.76755977 0.71051955 -2.6847591 -1.3135805 -0.25592047 -1.360221 3.6041877 4.2254286 -1.9726527 1.128727 2.458322 0.8976703 -3.6000655 2.2454817 3.5906625 -0.4390828 -0.6165801 0.24593994 6.7206955 0.5150005 -2.13807 -0.54135054 -0.81189793 2.9247699 5.2072763 -5.138065 -1.0749757 2.7688146 -1.1110425 1.5522847 0.9291144 -0.3616168 -3.6986725 0.5052961 0.51840556 1.3645694 4.902724 2.7792418 4.0883994 -0.9013976 -4.39116 0.55522263 -0.5159138 -2.2260034 0.9114568 -2.1103106 5.953828 1.3615432 -2.3974159 1.4943317 0.23511857 2.7296116 2.4071202 -0.29213274 -0.7344483 0.4552051 5.058036 4.221835 -2.3353782 -3.950695 0.96140075 -1.6859777 -4.112311 0.97797453 1.6274166 0.55259395 -2.116868 0.7960914 1.8210255 1.1891165 3.0361834 3.6360986 1.1496282 -0.17857891 -0.7960627 1.4045492 2.7742295 1.2552593 0.6265384 -0.65767986 -2.37999 -0.67153615 1.1147076 2.7146819 0.44040918 -1.4652493 1.0511185 -0.04922828 2.0750563 2.4288108 1.7461472 0.6889373 0.67718923 -0.6036806 1.2695976 0.026027285 -2.8241425 -1.1594512 3.3901906 -1.4611173 -0.44548213 2.7418451 -1.150316 3.1336877 -4.91789 0.23638877 -1.4362307 3.2475586 -1.5939798 1.6320198 1.2002112 2.1103888 -1.9017739 -1.450983 1.2433486 -0.36614084 2.2233891 -0.33309636 -3.2424347 -1.6109626 0.42079222 0.2693929 0.2960681 -0.8884098 2.9616442 -1.6163368 -1.6291748 -0.22898018 -2.025187 0.49196926 3.595858 1.7138321 -1.111962 1.4187589 -0.52737427 -1.229611 2.6335557 -2.0969763 -0.15515059 0.08549459 -0.01079168 -3.998097 0.7056829 -1.2851833 0.07728739 0.70145166 1.8856015 -0.42247096 2.1189773 -2.3818483 -0.40773034 1.0737873 -0.07194261 1.4119648 3.338308 1.9823253 -1.6913683 -2.470746 -0.5347065 -0.4013207 -2.0082905 0.9594195 1.2130888 -0.62542516 2.25795 -1.1624805 0.53172535 0.7276782 1.6960787 -0.14432555 3.307222 -1.1922145 2.769307 -2.3360195 -0.23503277 -4.1888413 0.005911216 -0.37895006 3.0789006 2.2844417	2-dehydro-3-deoxy-L-arabinonic acid is a ketoaldonic acid, a 2-oxo monocarboxylic acid and a pentonic acid. It derives from a L-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-arabinonic acid.
22004860	-1.5908928 3.1613743 0.1500752 -2.6076152 3.0892377 -4.6052766 -3.6319451 3.4003305 -3.430915 1.8867021 3.4836364 -4.5262117 3.32851 3.4044638 3.4362345 -2.355195 2.8929102 1.8498454 -7.469069 3.5397403 -4.536122 -4.8814006 0.09458028 -7.2586503 0.30990845 1.5041883 1.5843604 5.190163 -4.1740847 -4.091505 -2.2706385 -2.810437 1.8804387 3.4015913 1.0070723 3.7390413 0.8685119 5.307332 -0.8724402 3.2146025 -1.5903927 -1.2853379 0.9709244 -3.2400024 -3.0148535 -0.93389624 4.080166 -0.19598007 -0.081417665 4.5109963 3.7735405 1.6730123 3.2703044 3.2461066 -0.37762755 -2.1946874 -1.0605165 -3.6056695 -1.9639995 -1.7006897 -2.7593272 -1.2705171 1.4318835 2.008047 -0.049448848 0.64800453 -1.1135106 -0.3386249 0.009287804 1.296931 0.57088137 2.1220994 -2.374562 0.5605317 -1.6333674 -1.5301301 -3.6719527 3.483164 3.9477654 5.267312 0.069050424 -2.2555888 -0.5299126 2.157394 -0.3531112 -0.067049384 1.6643152 -0.56549054 5.6102324 -2.19833 -0.33805656 0.5196096 -0.13347629 1.5965526 0.9542876 0.5910975 0.4871956 0.13609286 -4.10883 0.4785412 -0.81989455 -0.90610397 -4.977549 -1.8605987 2.1737103 0.6250822 1.7094139 -3.9413097 0.34537825 3.3731513 -2.580257 -3.4954476 -4.4237437 -0.6775037 4.5363693 -3.4679198 3.6885002 1.0712678 1.0611708 6.6187797 3.7868352 -0.6862433 -4.6719427 -1.0030992 5.4982505 -6.2512712 4.1417713 4.84509 1.082214 4.88433 7.1279526 -1.2634425 -5.9772186 2.190869 6.853723 1.7722384 -1.5573314 -3.4238257 6.2987437 6.1130123 -3.3225398 -0.41271618 -0.03173983 4.823924 7.632683 -7.178613 -1.0712887 1.9315257 -6.6746945 3.276597 5.079533 -0.9137385 -9.169983 1.6558512 -2.657167 -0.15557565 5.723246 1.8598944 4.144687 -6.3958535 -3.988419 0.9772811 -2.6173952 -5.295383 5.8478384 -4.1669245 5.379616 3.5458667 -3.2802222 -0.924577 -1.504278 2.259797 3.2627544 -0.52688605 1.6067272 -2.1132581 4.342007 2.2839918 -4.934982 -3.5970838 7.179166 -1.3054655 -3.8975682 -0.027477026 6.1389065 -0.37201166 -4.494288 2.365716 -0.75838554 2.1518345 6.594389 2.606647 -0.8680417 -0.5665607 -4.4518075 0.24806274 3.4232194 0.7605954 -0.56586236 -2.1382642 -0.19088516 -7.5871315 3.2870462 2.1113935 -2.4074366 -0.55567724 0.750928 0.26927406 3.999953 3.4157279 -1.6399264 5.0469155 2.1278765 -2.4217105 4.572185 0.810189 -4.1940184 0.7768208 -0.10646069 -2.4879158 0.5612344 -1.2556804 -4.8849154 -0.19565454 -7.87146 0.84907454 1.6965532 -0.78632337 0.10103103 -2.5244405 0.2727661 3.7461257 -0.64543504 -3.6802347 -0.9556849 0.83372056 2.1084363 0.5148311 1.1554787 0.10927008 2.5655668 -2.4740353 -1.3139927 -0.87013733 1.5901078 -2.3646765 2.598624 -0.12501831 -2.1632478 3.6904578 4.0841136 3.4798334 0.65004975 0.1325701 -4.307615 -1.3301849 4.687551 -5.0348 -0.01534199 -5.2344913 0.99527735 -4.156295 -5.0836015 1.0600635 -3.183222 0.18108985 1.1792043 0.71560097 3.1187022 0.51700985 0.53740036 -0.98925066 1.6827992 7.1276126 6.6754227 -1.9870961 1.7558461 2.0420933 0.75466394 -1.8683625 -4.272949 -4.138709 -3.6538138 3.2818334 5.0704856 -2.7253668 2.9852138 -0.2892029 5.383481 -0.86674446 4.936925 1.2936602 5.3782935 -1.3657167 1.4849925 -3.7262142 2.2355688 -0.056004375 2.7162216 3.2060866	N-butanoylserotonin is an N-acylserotonin obtained by formal condensation of the carboxy group of butyric acid with the primary amino group of serotonin. It derives from a butyric acid.
70678912	-14.015076 33.45153 17.485725 -2.7387614 3.589823 -93.86611 11.608738 -3.326957 57.63623 19.984459 -2.7099771 -21.975256 -47.071854 32.89633 25.894886 -12.313725 26.4282 -41.87386 -115.000824 53.83115 -28.476542 -73.47651 -52.643646 -22.35568 -44.299175 11.524845 11.07159 29.785248 8.549008 -29.791567 11.760494 -8.520684 13.45791 41.990078 82.32365 -0.51647276 -23.826424 49.544407 9.953644 0.07228836 -52.360836 20.398983 -10.066767 4.23235 -14.055536 -2.1548088 -5.2129283 31.950531 -3.588825 100.86891 34.464638 -15.372101 48.452217 5.6992965 75.68892 2.1475942 -19.430359 47.40542 -18.535267 -8.512413 20.797142 -34.332127 4.0480742 27.08907 -29.857817 0.10365199 21.640411 20.095758 -2.2239838 -37.08114 2.5652468 21.12221 -52.103336 22.56422 0.39161092 -31.593472 -83.79827 54.045307 -3.745359 13.7243805 -48.79003 -33.414734 -25.093573 14.8581505 27.325825 -12.082428 41.849472 11.223406 37.787003 -17.286913 -8.142794 -0.6849055 -1.765618 16.999636 -10.2905245 -23.056828 41.07868 13.517281 3.50523 -18.729101 47.077843 -6.003079 -64.62702 -2.1584716 44.67761 20.954533 -6.193233 2.973121 6.7205153 25.196695 -36.05003 30.366627 17.638306 -8.776519 69.70237 -45.393154 -19.293802 25.590593 49.747044 36.8556 44.36725 16.721455 -52.708027 -18.01043 32.081898 -96.02215 79.85012 37.398254 -60.722458 38.881527 -0.5276259 18.86469 -60.728386 80.432724 101.51725 22.248148 24.00841 -16.986715 72.61453 66.62674 -39.019936 -1.6827793 15.513345 19.83081 103.761314 -35.497185 -36.543842 77.7442 -61.052254 9.786464 41.457653 20.61165 -44.943825 19.90519 -1.0946417 26.846462 86.94403 47.02667 93.76024 -22.19043 -88.26379 5.9366446 -41.204353 -1.4897832 28.21201 -12.022547 132.6781 38.526302 -53.39637 -1.0576454 39.788696 54.741833 37.53135 -9.627309 -15.467727 2.1595044 60.58436 60.025433 -15.314149 -10.176991 -51.947716 11.243343 -47.308376 0.9422022 4.82671 -18.418882 12.180372 -37.558666 16.32408 -4.8721156 31.033154 25.617647 12.912553 32.08895 6.43875 32.593433 7.8554482 4.005876 10.791155 11.629693 3.4996572 -7.5808487 26.356712 65.787796 25.080526 -4.3460274 -12.08758 3.6268437 -3.447598 37.692844 9.566509 -14.576036 -36.786983 -20.007017 -25.473455 41.061314 -8.992912 1.1160383 21.393925 -28.11659 -10.766961 -4.0819526 -2.5995505 44.040882 -19.77003 -45.63712 -47.230774 15.081813 22.486374 23.645176 0.044026583 12.323729 13.427865 5.647802 -11.431007 7.398681 51.855534 -4.4749556 -66.92058 -30.620604 -15.1319475 -5.855746 -2.7635512 -12.351119 40.42622 11.772119 8.972591 -35.2021 -11.918486 -12.484113 16.502527 15.8974905 -30.117056 29.142254 30.225975 41.435734 0.55065703 -69.86158 -30.04852 19.647617 -35.365807 -28.376534 10.71382 -7.2663827 10.302114 -18.968094 32.99561 26.797064 48.236046 -10.005929 4.9122787 0.62664926 6.8634214 4.1344275 71.94307 64.82715 -8.82119 -32.11164 35.352924 31.622585 1.0423564 -14.794802 11.536872 3.70968 45.857975 -42.278946 -28.542892 -20.475887 58.1492 15.674891 22.89929 -29.54961 82.68677 -8.785575 20.66462 -70.76923 -13.4341 -19.287855 38.35148 17.834965	Beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->3)-{beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->2)-alpha-DMan-(1->6)}-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-[alpha-L-Fuc-(1->6)]-beta-D-GlcNAc is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a branched tetrasaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue to which is also linked (1->6) an alpha-L-fucosyl residue, the whole being linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
5283152	4.3002357 8.450973 0.91297406 -5.893927 -2.1332953 -5.568806 -5.9149027 2.9262862 -9.151524 6.797 10.259041 -6.5573926 4.5646963 2.3428798 1.8707504 -4.174144 5.1697063 5.309343 -12.640519 3.0746932 -2.22566 -3.5091217 0.0037247539 -9.597647 -5.607003 5.09512 3.9583037 11.324535 -5.70485 -6.5700035 -0.4933625 -4.428869 -3.2485838 5.324271 12.322356 7.7089806 -0.34396577 7.8093486 -0.6072802 5.327241 1.4314718 -6.953694 -0.95478296 -0.7222692 -8.396727 3.512879 -0.625685 1.7926902 -2.541688 3.1350596 7.148927 5.724908 6.035375 5.919883 1.3013647 -4.9911957 -1.7676301 1.0076312 1.6705422 -5.1105766 0.6740815 -9.100687 -0.41096452 10.876933 2.7094998 0.81637365 2.4188263 -0.6213657 4.6511636 -8.230799 5.189139 -0.948279 -5.5010967 1.5673718 -1.4909942 2.7187154 -4.1971073 7.654448 3.9017708 2.9657 -4.3709083 0.5649762 2.5507603 10.183268 1.572181 -1.9596931 -2.1494086 -0.5297537 10.392011 -6.7481647 2.9004624 3.064487 7.5362463 -2.0608573 -1.2951674 0.91384923 -0.95994574 0.3093726 0.75239104 3.3822308 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144776 2.1332088 3.993038 6.1494074 -4.99707 0.6287264 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812474 5.657703 9.700581 11.837364 0.8056368 2.5940692 1.5132829 7.5544415 -16.264034 8.33145 11.9207945 -4.845411 8.172346 9.782062 -5.6848145 -4.3281603 2.0368435 7.7971573 -5.553107 2.431444 0.50658673 12.305995 3.2400932 -2.89084 0.8636642 2.7641406 5.286788 8.549093 -14.921763 -4.3198133 8.192433 -7.3713446 -1.0657661 -1.4943669 -2.665442 -10.134781 3.530234 -0.90461296 0.2912601 0.30752388 9.002225 13.488268 -2.4478798 -10.67765 6.5769153 -0.4198704 -5.284168 8.374287 0.6908634 3.6347716 9.401485 -3.0017169 5.3070164 -0.11174806 8.873035 -0.8010398 2.86722 -2.2385113 2.9545956 12.212953 3.6963754 -6.700608 -6.2045608 1.6616471 1.6887689 -6.9404254 -0.065024264 7.061345 3.6705723 -4.7053275 -2.0465071 4.0176206 6.827553 2.7968311 11.156951 1.0064108 -3.2659483 3.5954278 5.677117 6.5433655 3.6062534 6.1253123 1.9886951 0.17395064 2.061177 1.6384994 -0.28279632 2.7189796 -4.691156 1.0919931 -5.033985 4.1155252 -2.2261882 -2.0040166 3.090414 6.93335 -8.572887 4.524226 -3.8543482 -0.24154063 -6.379684 6.5943456 -4.0811048 -3.2439399 8.885174 -5.1032276 4.5948668 -14.92757 4.3600445 -7.636678 0.11996861 -4.154397 6.0090003 4.037934 1.8235583 -0.25301582 -4.4256253 3.0437531 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.6048548 -1.8092983 1.9072874 -3.4731789 1.1306242 4.804866 -2.7036738 -0.5476972 -4.806112 9.897632 8.151922 1.3910131 -0.7072408 2.7832344 3.0045838 -5.799203 9.726538 -2.3329291 -8.401613 -5.08927 4.686301 -5.519284 -3.9730635 -4.089567 2.141141 3.3535073 7.955942 -3.9255612 7.864758 -2.7073774 -4.353975 -2.330801 -0.06572968 2.1121225 -0.57880396 11.677721 -1.3891662 1.7656804 6.586658 -4.8133817 -7.7550135 6.0046296 -3.1270776 2.0433435 7.492929 6.1196227 0.66365856 -2.8751795 7.651996 7.356862 5.7918596 1.5369924 4.9139676 -1.7732517 2.3842225 -1.8292562 2.0109568 1.8674309 2.6110177 2.1978617	11(S)-HETE is an 11-HETE in which the chiral centre at position 11 has S-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an 11(S)-HETE(1-). It is an enantiomer of an 11(R)-HETE.
10465957	-1.2131786 4.208721 -1.33059 -3.2861462 -1.3075498 -3.5000193 -3.5144713 2.410279 -0.9729698 1.2205284 3.0628736 -4.7760773 0.4100426 6.4963293 1.946647 -2.7550704 2.8148432 2.6596005 -6.5767417 1.6469572 -2.0399568 -3.357153 -0.7684523 -4.361235 0.5255125 -0.7748652 -0.19596685 5.41978 -2.320774 -3.872841 -1.5720574 -0.11487496 0.75647783 1.8298712 1.767503 3.9950585 0.014527634 1.6748691 -0.5722724 -0.09441461 -0.67360646 -0.7363197 1.524856 -4.787521 -1.7845771 -1.1957519 4.2695446 -1.6803293 0.08860084 2.5123014 4.3602924 0.76642483 1.2325414 3.3517904 -2.920772 -0.02612039 -2.206555 -4.048685 -1.5740508 -0.6133398 -1.9384364 -0.06950126 -2.0159607 1.3125845 -1.3342139 1.1931837 0.4404173 2.6507785 -2.1441424 4.028169 1.4430937 1.0907427 -1.451052 -0.11175004 -1.0118263 -3.126115 -3.6830301 6.848551 5.4548993 6.745554 0.27834082 -2.8944407 1.2850664 1.2781773 -1.1766768 0.42036217 1.7901963 -2.4203763 6.204889 -3.1638355 -0.8632575 -3.0875127 -0.087066345 -0.35847875 -0.46700478 1.3038597 1.1839732 0.5276089 -2.9972844 1.092524 -1.6219336 -3.0115223 -5.942383 -1.939414 3.8647807 0.49258262 0.7391727 -1.6060882 0.96302795 -0.014196992 -2.7026236 -3.143173 -3.3119783 -2.24823 4.659621 -1.974117 1.6512909 -0.6094348 1.4120625 5.7038374 2.985818 -0.38096905 -5.367042 -0.7469684 5.2926292 -4.6224856 4.431801 2.7204387 -0.42316782 1.6920145 4.7912254 -0.7101011 -5.304209 -0.2181927 7.925207 3.1808355 -0.27697587 -2.1937184 3.2362127 6.4872484 -4.0635552 -0.10890272 -2.2376482 3.001697 6.186159 -4.25532 -3.3137484 1.10974 -4.850008 1.2813376 7.6185236 -3.3051748 -10.697792 2.1578135 -1.561345 -0.039745107 4.209488 1.5774302 0.21039209 -5.5672107 -0.85612214 1.7601496 -3.088061 -2.1888509 4.132285 -1.6915178 7.0052657 2.4494967 -1.5303116 -2.2123842 -0.067874104 0.43665004 3.6906428 -1.7840865 -0.5932182 -2.1694221 4.449785 0.7487685 -3.2210577 1.1882651 3.5515628 -1.7326407 -5.546097 -2.3833885 1.4143953 -0.82133806 -4.314829 4.8843117 -0.9046229 -0.8538035 3.1445286 2.2989461 0.5798479 -0.8634043 -4.418102 -1.1844518 3.1934724 -0.631487 -0.2523033 0.16495812 -0.4383565 -7.6776633 1.5055127 3.5281959 0.8045287 1.6453316 -0.038057193 -3.4194725 4.1128783 0.6510239 0.58612776 7.043444 1.9052931 1.0384054 2.4448476 -0.4106307 -1.5545777 2.58686 0.8717068 -2.2901676 0.05584632 -4.947281 -2.2529426 0.47533727 -5.5795765 -0.84910136 4.747669 -1.878322 1.7096144 -4.6217985 2.1547623 5.055626 2.644327 -2.5692253 -1.2531626 -0.8954032 -0.19771191 -0.15862188 1.568486 -1.5028791 -1.3292583 -5.853077 -4.9772096 -0.31041944 1.2270454 -3.0985806 3.1751125 -0.8492607 -1.9343733 0.4232996 3.5521739 3.4498212 1.820247 -0.8090127 -0.65838295 -1.1370406 3.879518 -3.962157 0.49496153 -4.3252373 -0.3195993 -5.2573237 -4.5006866 2.5724688 -2.1417577 0.08512032 2.5697954 1.2514179 0.75376046 1.6748044 1.1936457 -0.42022938 1.0321101 6.899316 6.4479127 0.77129656 2.456959 2.0345516 0.48224843 -2.3951309 -6.4623237 -5.2032876 -3.6668887 3.7254446 4.853439 -3.5885327 1.3757879 -0.22813582 6.0920877 1.2016093 -0.14275588 1.5397928 5.2975163 -1.1662081 1.4474266 -4.9203057 3.2283516 0.014035374 1.4856858 5.6919365	2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione is a naphthoquinone that is naphthalene-1,4-dione substituted by a hydroxy group and a 2-hydroxyethyl group at positions 2 and 3 respectively. It is a diol and a hydroxy-1,4-naphthoquinone. It is a conjugate acid of a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
25244548	3.251074 1.7659566 3.170208 -1.4315836 -2.5772114 -4.1801963 1.0349164 4.213444 0.979421 5.3200984 3.072342 -1.0559078 -0.44551247 0.59477973 -0.39244783 -2.9971452 3.8364382 -0.08658322 -4.523152 1.5229635 -5.6328197 -4.5461164 -2.9089284 -5.0958195 -4.8319674 1.5000701 1.4970458 5.6084676 -3.1837924 -2.8834617 -3.023403 -1.55428 1.0924351 3.7907133 4.0343585 2.3374593 2.3177345 5.021469 -1.8836612 3.7951305 -3.2379837 -1.1838703 0.5974872 -2.1499002 -3.541559 2.079694 3.3823752 -1.288728 -2.2110405 0.092693724 5.608278 -0.7988274 4.624081 1.6999491 4.071333 1.1097127 0.6795974 -1.7196274 -2.5827262 -2.5825303 2.9160254 -4.2926326 1.5466694 3.5868404 1.6585714 0.10051671 2.0872598 -0.82348144 3.0215678 -1.0211705 0.5604682 2.696301 -5.0374966 1.661476 -1.4135208 0.47598672 -3.5312867 0.982079 0.68536365 -0.2662035 -1.2508993 -2.6748812 -0.25638163 -0.75771314 0.37804276 -0.8656005 3.332018 4.5189023 3.1007361 0.58937955 -1.3661668 1.3048168 1.178138 -0.11031722 -2.9007692 1.5979179 4.273656 -0.15647939 2.2697852 1.4549863 3.6454651 2.5198448 -1.1197541 -1.2040869 -4.4028597 -0.8540939 -0.7187258 0.09333265 3.60088 5.353531 -4.4228354 -1.1476601 -3.7948208 -1.2703462 2.5574524 1.4044623 -0.30215842 -1.7811275 2.2415226 2.1416938 4.8919973 -0.504207 -5.6017303 -1.0239267 -0.35858417 -5.0444956 4.6438313 4.5141544 0.038047887 5.2929163 3.4951086 -2.0100055 -3.93995 2.6117544 3.5567887 1.5225227 3.7723417 0.93576074 6.971024 0.7662033 -2.6920762 -0.0055995136 0.0016025901 4.4888716 5.8287253 -6.8814907 -0.39881253 6.012674 -2.8616052 2.0594077 2.0519285 -0.9404928 -5.2105694 -0.48058623 -0.7852633 2.5434396 2.8125966 4.6272197 5.3294215 -0.041355588 -3.871341 2.6899571 -3.9435217 -3.4121015 0.065208584 -2.7925172 4.8697596 3.528375 -5.193028 1.1087121 3.5860984 5.2038074 1.7343011 -0.101183265 0.13048518 -3.1411479 6.392151 4.4926486 1.3330755 -2.2319534 2.2346382 -0.46259448 -2.717223 -0.42399633 0.58655447 -0.6473996 -0.5261561 1.2059389 1.0111423 1.7043808 3.0490882 5.4895606 1.0328046 0.29401672 -1.6089936 2.7256312 2.2756104 -0.50617456 -1.8987486 -0.07613036 -5.944929 -2.1206684 3.7967803 4.6765184 -0.37788436 0.030834995 0.19648881 0.7819192 2.7919695 3.2027414 0.17258863 -0.6172062 -0.87580585 -1.1479025 0.02177792 0.48178715 -2.4902005 0.9551357 5.116635 1.8657198 -0.6769589 -0.9279278 -2.5337305 2.3555093 -5.4267445 -4.191623 -0.50110626 1.3531692 -0.4113258 -0.601721 0.44786146 3.3559134 -1.0582607 -0.41255715 0.33380935 -0.10053715 5.18611 -2.4276338 -1.0063202 -1.2593606 2.7039938 0.8822211 -0.06410581 -3.1942253 4.370373 0.56340355 0.036663305 1.0421094 -0.7372453 -0.22369951 3.1041646 2.7086608 1.7230893 1.3289068 -1.6475366 0.38161233 1.2745047 -4.3334823 -0.9214941 -0.5653815 1.3331474 0.040003955 0.86193466 -2.5195653 2.5840197 -0.77756566 0.6359791 -1.2053463 2.514564 -1.690713 -0.9394165 1.7869916 5.241108 0.55666703 5.21366 1.9488951 -0.9144974 -4.046188 -1.6096747 0.05957806 -1.0986283 -2.1025076 -5.8502517 -2.97195 3.0125341 -3.1121552 0.5795984 -2.781527 2.441878 1.2326035 6.3815475 1.4656979 3.4762836 -2.7392907 0.5482551 -3.7871923 -1.8374434 4.8182735 4.7827106 2.681129	(R)-5-phosphonatomevalonate(3-) is trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-5-phosphomevalonic acid.
146014748	-10.844456 23.763437 7.277184 -13.119646 7.642882 -47.776737 5.924443 4.5525465 23.778292 18.35044 3.971013 -16.39772 -24.50726 4.6662836 8.997349 -16.79686 13.451799 -19.60094 -70.148056 33.02441 -25.68977 -50.873077 -37.285454 -32.40952 -28.243195 15.743117 14.881028 31.907667 -7.102889 -26.731815 5.528849 -11.139669 7.874542 37.656586 51.174255 8.523138 -19.573433 51.197662 -1.1786067 5.716515 -30.124184 7.1828623 -5.203279 -0.3891862 -25.672585 -3.1498337 -0.96026963 22.260155 -5.9329653 66.0809 30.056664 -9.975351 36.025528 11.19157 46.302784 -8.593931 -5.319419 26.344362 -9.780977 -15.653547 13.00407 -24.937374 12.081032 26.383924 -16.252594 3.115969 20.334702 3.3589458 4.401839 -15.79991 3.46933 20.132338 -42.91694 12.608296 -7.610301 -18.064764 -58.9114 36.753536 4.0226254 11.389677 -41.39589 -29.132593 -18.324207 13.170668 20.949083 -11.3524275 24.45164 17.558355 51.91562 -13.838015 -9.357107 8.915099 4.0001497 20.412224 -15.273618 -11.692425 28.149937 -3.124539 5.4655495 -0.33878547 35.89661 0.21137965 -44.48483 -10.148328 16.702461 10.689535 -4.337244 -7.984101 4.597039 45.289055 -37.921432 16.682531 -13.564515 0.35573167 46.424927 -26.91837 -9.538894 18.092129 24.612608 40.959785 37.18477 8.793799 -43.113953 -12.179712 32.178112 -81.33094 72.83328 33.417744 -30.111092 42.30106 23.67095 0.09496403 -47.996086 67.17474 69.180695 12.699527 11.39809 -6.925047 71.273285 44.707695 -29.872581 -0.5334333 8.343328 25.39557 76.105286 -46.811825 -24.777212 68.846115 -49.91465 8.17143 26.354258 17.088219 -29.64768 14.435796 -7.360228 15.734204 65.499596 44.87922 77.433716 -20.970585 -70.9915 -2.947464 -45.692066 -10.0124 31.569016 -14.053773 82.88401 35.06513 -47.515667 10.717862 29.05649 40.159958 28.405563 -10.478221 -10.884491 -11.192899 63.31818 53.52188 -26.470106 -26.820637 -23.566193 6.639449 -33.827705 1.2352551 12.334297 -1.6392806 3.1633363 -13.224914 17.17844 5.6679444 30.31154 31.246626 7.501544 17.30182 -2.788912 16.510279 7.3768206 13.15321 10.592275 9.630102 -16.404274 -13.163481 20.672579 50.42237 14.792627 -9.60319 -4.214681 3.054054 -7.9309626 25.766724 -1.1177492 -14.475504 -12.193986 -24.504948 -7.374659 30.379274 -18.949806 -0.5971205 18.568027 -9.002336 0.82040447 12.162794 -15.767164 29.060633 -38.20455 -25.414303 -28.71029 14.755411 2.4578707 20.778015 -4.6746817 9.931115 -5.7537436 -9.969282 -2.5908535 10.847683 41.167103 -1.2216818 -42.75593 -15.515491 9.552333 0.31006867 4.02507 -18.892597 26.302147 1.5155227 13.914353 -22.266302 -12.0529175 4.777596 22.808992 11.592676 -9.302173 14.863749 7.741686 19.648882 14.11419 -54.04025 -17.334152 -0.8813724 -12.004724 -31.315903 0.65268683 -13.5855465 20.111702 -14.116541 17.840023 21.121769 38.18425 -17.84111 -4.8243423 0.5657642 17.520504 7.2888503 52.08953 45.33305 -13.307746 -31.98868 23.488556 16.577988 -8.888005 -8.97501 2.9384646 -3.142029 43.826145 -26.162357 -12.053441 -6.632601 43.92753 10.186499 27.537626 -19.73412 59.111458 -5.470952 25.068928 -58.611706 -5.093518 -5.4969788 30.817066 19.698141	N-(3-{[alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-yl]oxy}propyl)-21-(biotinylamino)-4,7,10,13,16,19-hexaoxadodecan-1-amide is a hexasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a hexasaccharide derivative.
135401907	-2.1162367 3.689595 -1.6802461 -0.063321605 1.3752699 -2.1620176 -3.5143385 2.6352606 0.8892184 -0.29935476 1.158675 -2.6866279 1.2361474 6.038366 1.7028226 -0.17678304 0.8453193 1.6782961 -6.213387 1.9229798 -3.3361597 -0.70582366 -1.2474612 -2.1179166 -1.4824482 -0.422727 -1.3236285 1.6911798 -1.449187 -1.5110314 -0.20814319 0.041351818 3.0214815 2.0202305 1.796554 1.8595742 1.6538728 1.2936541 0.9168861 -1.0012592 0.4969471 -0.29832 -1.710105 -1.8174838 -1.8404266 -0.37874278 2.9438903 -0.060888946 0.7591971 0.19139704 2.0639267 -1.0450546 2.1251538 2.507158 -0.16072793 -2.1761448 0.026098847 -3.0138521 -3.4765117 -1.1978799 -2.0964484 0.87461454 1.2953062 1.1013229 -2.5082169 0.07038593 -1.572326 1.9632398 -1.0356004 0.7849798 -0.37054276 2.1660256 -1.6480693 -2.589487 -1.3637944 0.93715674 -2.9051409 1.6924746 3.232358 4.576982 0.91142714 -1.1247711 2.3570642 2.6450014 -1.9775574 1.1422492 2.8298361 0.040959284 1.9296949 -2.0086393 -3.1705487 -1.5039521 -0.30083328 -0.027023777 -1.0220454 1.2813903 -0.35308483 0.16733356 -2.5723267 -0.6048612 -2.1176162 -1.0964468 -2.9216232 -1.3485739 3.7350135 -1.9714115 2.6504266 -1.1848478 -0.62977415 2.050505 -0.62310594 -2.9840837 -1.2769983 -1.682166 3.779216 -2.3772922 2.9028327 0.5665591 3.1600025 3.4460258 2.080969 -0.976626 -6.0344553 -0.9403953 4.4179087 -2.1257117 5.2474904 0.62712467 1.8972626 2.5115988 3.349645 0.07717788 -4.421215 1.1749071 6.8358393 1.7878337 0.8963364 -3.4005742 3.2535312 6.5576787 -0.11893301 -1.863919 0.600049 4.641838 3.5586455 -1.5318662 -0.8779354 1.9177654 -5.024099 0.5370993 3.4834437 1.5361209 -8.6034155 -0.723976 -0.82856905 -2.1208854 4.161039 -0.061887033 0.9519445 -4.938586 0.6277996 1.4081548 -4.907087 -1.2157432 2.4257345 -5.389378 3.5326555 1.256339 -0.11358963 -1.1837146 -2.1823664 -2.3825421 3.8249083 -2.9151394 2.465918 -1.5324664 -0.16313624 -0.34716308 1.3147956 1.3570266 2.565128 -1.7268833 0.45715508 -1.5129403 4.7522106 -3.4622278 -2.6782053 2.4840114 -0.67404866 -1.487122 7.8439064 1.0322884 -1.1422236 -1.7342479 -2.8797636 -0.44061604 -0.35197437 -2.1057563 -1.6051183 -2.0885174 3.0857573 -4.868225 2.2693465 1.4770169 -0.824757 3.969671 1.013789 -1.1772256 4.16728 3.080893 1.3410565 4.9315324 2.4887347 3.5550532 4.276372 2.267791 0.3623541 3.0180206 -2.324572 -0.469656 0.5842819 -7.087937 -2.6425054 -2.4214382 -3.8420246 -2.0291584 2.6748798 -4.3697863 1.5524114 -3.6608953 -3.27385 2.9503288 0.83852494 -1.3844699 -0.09843251 0.5351371 0.61435735 0.74380803 3.2310464 0.6266774 1.9266548 -4.506845 -3.541501 -0.7314417 1.1382316 -1.3412616 3.031943 1.1767875 -0.5420795 0.21501064 3.0419261 1.2787553 1.5847456 0.2823059 -3.0007746 1.3034002 2.1243968 -5.2766185 0.7557263 -2.5538156 -1.2449636 -1.6108932 -3.8570166 2.8072674 -3.7601717 0.07292329 -0.66505677 0.48634952 0.7441917 1.3129044 1.343528 1.0167584 0.70715165 3.843726 4.731974 -3.0087457 3.0236192 0.62002474 -0.8700161 -2.097753 -1.3788424 -3.428073 -2.326695 2.4806364 2.4398077 -3.651419 0.30598888 -0.3743065 1.5364505 -2.537476 1.3709667 0.26045862 2.791605 -1.6641479 0.19473547 -1.1196047 0.10273825 0.3566526 0.19326274 0.6247125	Allopurinol is a bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. It has a role as a radical scavenger, a gout suppressant, an antimetabolite and an EC 1.17.3.2 (xanthine oxidase) inhibitor. It is an organic heterobicyclic compound and a nucleobase analogue. It derives from a hydride of a 1H-pyrazolo[4,3-d]pyrimidine.
71772370	-1.5850542 4.75524 -1.8614646 -3.7748523 0.7200052 -6.5237947 -9.041542 3.0031798 -1.5586908 0.78662527 7.284929 -6.9497128 -0.7034704 7.225925 3.5143335 -1.3085623 2.157685 0.3813092 -10.279273 4.813193 -5.791456 -4.230619 0.16644609 -6.258487 0.442491 0.63818663 -2.442548 5.8755965 -1.707351 -4.8721814 -2.345285 -2.6992273 5.272802 5.6877418 0.018673927 5.8075886 2.2945497 2.1613815 2.5607877 -0.6028158 -3.2093773 0.78555024 0.6309319 -5.726901 0.4582463 -2.0956202 8.206224 -6.378178 -0.9485439 4.4355183 6.6240554 0.026056705 5.409259 4.292739 1.2868497 1.9650526 -5.12047 -4.5831885 -5.118052 0.83457154 -1.2333739 -1.0934236 -1.1581919 2.0741286 -0.70088077 0.8903511 0.8861037 2.1330545 -1.4719411 3.202008 3.3223593 2.1730464 -1.1554139 -1.5271634 -4.3197317 -1.1270441 -4.1236005 6.3784494 7.216438 7.025007 2.472015 -5.0719256 1.5300915 -1.3024269 -0.8707398 -0.05064875 -1.0479698 1.5053142 7.403012 -1.6586977 -2.7776186 -6.932416 -0.9490943 1.2414647 1.3185648 1.5064931 -0.7547479 0.35555232 -6.4415436 0.8312793 -0.58778214 -5.605891 -5.755268 -2.3763084 2.3877358 0.65755135 -0.082855225 -3.5240767 1.2432734 2.360441 -2.889331 -3.735512 -3.340357 -2.859677 6.6444783 -3.4101753 3.3505228 0.96451896 1.045121 6.021977 4.623162 -5.072907 -4.7495255 -3.328286 6.7828345 -3.9552274 6.345231 4.641565 -1.4833442 0.7247721 3.9311104 0.06307325 -9.051121 3.6330159 8.608865 5.1381426 -1.571578 -4.1823993 3.4002223 5.368455 -1.3861942 -2.0587301 -0.79862595 3.0635176 7.8249154 -6.9617743 -2.3751466 2.8639872 -6.1144013 0.15710187 7.3393016 -2.8512034 -9.657335 0.16701959 -0.3598587 -0.14084831 5.4343953 -0.63080126 -1.137415 -6.565192 -0.2802877 -1.3466085 -4.0720644 -2.6227348 6.7254586 -5.699821 10.617586 3.622369 -3.012044 -1.2017453 -0.77014464 -1.668077 7.1535935 -2.6782706 3.7916422 -3.2073975 3.6408203 -1.3903806 -2.017738 1.2243265 5.7554426 0.26663417 -5.282803 -2.7358391 4.055153 -0.25934508 -8.04536 4.7012215 -1.3044719 -0.0051425844 10.38146 -1.3173822 -1.7542866 -0.29820916 -6.321574 -2.981765 2.5334918 -2.3148317 -2.2044742 -4.012186 1.9083793 -8.21622 1.7029635 2.92262 -0.63058543 1.3089616 -0.6582506 -1.9738435 5.743077 2.2414162 -4.3814397 7.893768 3.6063008 2.2403328 6.5512695 2.1020982 -2.5499907 2.604549 -2.6492255 -1.9274943 4.064187 -10.282961 -7.423303 -3.440859 -5.664444 0.60789704 7.5839233 -7.550514 2.9512303 -4.9497766 2.6259158 9.780137 3.5421815 -3.2943866 -2.688979 0.43421653 0.36462396 1.0917389 0.34388888 1.5114897 2.060084 -7.0692286 -4.368365 2.3205762 -1.8660421 -2.9441564 6.842918 2.2343605 -5.0213084 0.4444503 2.4229057 5.35207 5.444031 -1.385394 -5.1385956 -0.64059603 4.3637342 -1.4513073 1.9026859 -9.001652 -0.11936405 -1.4693589 -4.9794803 5.7826433 -8.512413 -0.6699466 -3.3327487 0.70850646 1.09476 4.7212543 2.5412688 -2.4285944 2.2292786 9.920809 11.542541 -5.5652184 4.821847 5.852396 -1.8430879 -0.33656955 -7.0855937 -6.6490235 -2.6637053 6.4898324 2.133365 -0.76689416 3.806837 -1.8492168 3.476906 -1.8066947 1.6930138 3.0396812 4.0127373 -4.462863 4.167345 -2.1613681 1.0559795 2.2730794 0.29272342 3.1719565	Tafamidis(1-) is a monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a member of tafamidis.
1983	-1.7352885 1.7220148 -1.1013592 -2.7586164 1.0885181 -4.4718556 -1.8491535 1.4885197 -2.196773 1.0554456 2.7550793 -2.2047236 1.6162775 1.4015505 2.1336615 -1.1353294 1.1513531 -0.30048317 -4.319676 2.002106 -1.9898908 -2.7864156 -0.26482463 -3.632852 1.3652678 -1.13165 0.87138796 3.0967135 -1.2008085 -2.8383245 -0.2828031 -1.2452681 1.4363837 1.6326456 -0.24881636 2.8087213 1.0197897 1.4352064 0.84150374 0.53962517 -1.00959 2.125054 1.1546953 -2.1710913 -1.0820127 -1.1101978 3.2401984 -0.6816477 -0.8992545 3.546024 3.7378361 0.63716435 1.6609998 1.8566803 -0.17278811 -0.4816841 -1.2771682 -1.1359948 -1.7216189 -0.26693195 0.14436258 0.15302767 0.58881927 -0.06053728 -1.8359416 1.9492382 0.9326875 -0.21171938 -1.0977126 1.4171684 1.2339412 1.4634535 -2.1040163 0.98134094 -1.9855087 -0.99143267 -3.3766255 1.8789293 2.8217256 2.7606318 -0.7621491 -2.3853405 -1.0411181 0.6488522 0.40080684 -1.6744001 0.4927075 -1.0820558 3.699384 -0.7504057 -0.8570994 -2.69815 -0.71108675 2.4589825 0.7559736 0.6692514 1.2426898 -0.34612814 -4.0041513 -0.29814702 -0.18174842 -1.8877954 -3.23738 -1.6474895 1.5884913 0.014563002 -1.5681825 -2.7201493 0.7637568 1.4942281 -3.1152594 -2.163665 -2.2891524 -0.74570715 2.9024336 -2.6104524 2.469449 1.3430524 0.19187978 3.51668 0.2388625 -0.64999986 -1.4032693 -1.2051606 4.4825444 -3.0659387 3.1078458 4.18701 -0.58659446 1.2458785 2.3387303 1.3825881 -4.709144 1.7244147 3.0228553 1.3615166 -2.0677545 -2.1952586 3.5343034 2.8682935 -0.48728445 -0.9559774 -0.1016565 2.2326176 5.520859 -4.8228626 -1.1584431 1.5643125 -3.608076 0.36094397 3.8033917 -2.23904 -5.578822 1.8496208 -0.3989366 -0.73155016 2.229093 0.13110965 1.4886816 -3.719719 -2.1046808 -0.79889977 -2.1532211 -1.7731279 2.7753198 -1.6973835 5.473082 2.6614165 -2.8046691 -2.118008 0.08258195 0.61868316 3.1304607 0.010450676 1.6258173 -2.2774825 3.6102397 1.7037876 -3.732899 -0.26285255 3.6709566 -0.7052765 -3.3379676 0.81710607 1.7822459 0.55381167 -3.643866 0.9524932 -1.2145127 0.8925617 4.1681423 -0.85917246 0.36086237 -1.2270976 -2.454876 -0.7125176 2.4632223 0.24114886 0.18044554 -0.80480164 -0.114132345 -5.0470233 0.9337239 1.7194282 -0.43069267 0.08178179 0.93657184 -0.44538605 2.8622866 1.6463193 -0.45013946 3.1349194 0.4039549 0.29688865 2.424577 1.2947038 -2.2013328 0.91394204 0.18752484 -0.9995707 1.4742326 -2.1027732 -4.4282427 -0.6812285 -3.109947 1.3523471 2.5801587 -0.053121686 -0.6085198 -0.31726533 0.06948654 4.0996113 -0.3095435 -1.8586645 -1.2046603 0.89807636 -1.5234928 0.283823 -0.2852735 -1.6417814 0.9894344 -0.41371498 -0.942159 -0.8360803 -0.055419534 -1.3528377 1.5195142 -0.49179864 -2.0791605 1.70539 1.2727076 3.4525402 1.4971678 0.41186512 -2.6182652 -0.31734228 2.0824196 -1.6449763 0.1899751 -2.578504 -0.736299 -2.127491 -2.3494592 1.5338371 -3.3742373 -0.29742503 -0.5101116 1.8186153 1.3563966 0.83408695 0.79138225 -0.59741336 0.7506773 4.59504 4.0710783 -2.0256746 1.056239 2.8251138 1.4832969 1.0676595 -4.4992075 -2.5992804 -0.86277556 3.1756406 2.364595 -1.841158 1.9727693 -0.34218726 3.1218572 -0.19295542 2.5838628 -0.43468755 3.720733 -1.3689088 0.14822383 -3.4913146 0.8860642 -0.5758053 1.4801084 1.6975131	Paracetamol is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.
7015682	0.67183906 2.3738308 2.2987254 -6.442829 -3.77627 -7.163193 0.08216144 2.2573595 -2.4390244 1.1722393 4.6483445 -5.705206 0.19213526 -2.9170086 -2.811473 -3.9894223 -3.5411363 -0.3889914 -3.4090436 1.6946009 -8.5184765 -6.0964923 -4.1201262 -5.8105373 -2.4270191 2.8177416 3.498872 2.5053926 -1.5387316 -5.237492 -0.6525809 -6.360167 -0.5399488 4.782369 4.278671 2.7530844 -0.9882446 2.8525903 0.12225829 8.092265 -2.2551947 -3.8641577 -0.806317 -0.9079 -4.941799 1.4050262 0.8486239 1.65483 -3.1462164 4.1961284 7.232287 1.0273546 2.031892 3.7560172 4.0248055 -0.12306162 4.140045 -0.32117176 -1.687908 -0.42518312 0.20773786 -2.863259 3.0220323 3.0278065 -3.2060676 3.109748 4.144847 1.2284482 1.8125083 -1.0669343 0.4024868 5.1046333 -5.8439503 -2.362851 -4.522955 -1.149852 -4.3405786 -0.62138236 -0.6758387 5.3174787 -4.395286 -3.82001 -2.4340568 3.199629 3.05827 -3.5069003 0.29543918 5.013115 2.0115206 2.084387 -1.0971057 1.0776472 -1.7020724 2.4850674 -3.5156124 3.4351587 1.1537786 0.5674914 -3.701084 0.3090875 2.1090977 0.26843876 -3.08574 -2.824133 -1.7372571 -2.52344 -2.3764112 -2.0557015 -1.2371308 3.647221 -3.1238537 -4.0964437 -4.206665 1.6679827 2.899064 -1.0885855 2.3749027 1.8516146 3.2059126 3.2608867 4.1992455 -1.3225948 -3.350627 -1.2508119 1.3607057 -4.864553 7.34913 7.95853 0.34511638 -0.031582415 6.9847093 -0.18104441 -4.9253726 2.6939054 2.8586702 0.09712003 -0.16484056 -0.76181644 9.2800665 -1.5522118 -1.4844695 -1.4839399 1.252424 6.0562553 5.7282977 -6.470655 0.5181226 2.8404212 -1.4425154 0.09813847 -0.75169694 0.63320065 -6.1029444 -0.049601763 1.5125698 -1.433175 4.483204 1.8839619 3.98566 -1.1027995 -6.0401683 1.9086621 -0.9886963 -5.9076676 0.7591504 -6.4740496 5.181917 2.6096706 -5.0318403 2.700761 -0.9555029 4.9659395 0.06361368 0.5789316 -0.11324532 -3.4583578 6.2656198 5.5411367 -4.4682837 -9.703596 6.0097876 0.64585584 -3.3683772 3.224895 2.5475051 0.13198537 -3.560999 2.7739475 2.2728963 5.410454 5.575042 7.5908747 0.6466351 -3.3143573 -3.7323167 -0.36900043 1.6212646 3.1409438 1.4577613 -1.0882834 -4.6766605 0.40763554 1.9048259 4.386973 -1.6445724 -1.3405578 3.9906766 2.0175343 2.65609 3.1921654 -0.061944604 -1.8450184 -0.9758426 0.107829645 2.141102 1.9774456 -5.38497 -1.3155639 2.279189 1.4915911 0.63752985 2.4225361 -3.5229764 1.216069 -7.470664 -0.3193902 -0.84979916 0.96400774 -5.4749613 3.8738317 -0.39207834 3.8115187 -5.414477 -3.0808713 4.7371955 -0.13859221 3.8171937 -0.8342067 -0.034075648 1.5681553 2.825986 1.4759471 -0.80477613 -1.8016038 2.0922046 -2.8535335 -1.617666 1.8207211 -4.3177733 1.6324949 5.304445 2.067098 -0.4174477 3.312546 -2.1377869 -0.2028578 4.5380373 -3.374725 2.4690094 -0.5213323 1.5893028 -3.2808113 0.39822778 1.006968 1.2091174 2.7782433 1.6123453 1.5740085 6.1829944 -2.8697658 -1.726037 0.17000309 3.1783621 4.4683695 5.8461556 -1.180773 2.0878654 0.44634253 -3.2916899 -2.2650175 -3.5849657 0.76484084 -2.834942 0.46163929 5.6627254 0.26271656 -0.6645275 0.79489255 3.2253487 -0.83203405 9.990236 1.1644784 3.890183 -4.9106455 -2.2066393 -5.894742 -1.7633538 -0.047502086 4.564193 1.4365394	Gamma-Glu-Val(1-) is a peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Val.
12404	2.3026648 2.6261714 2.2854087 -6.6089444 2.8157587 -2.9380496 -2.1214352 5.377278 -5.5999503 3.4187186 4.7053957 -8.397804 0.41804945 -3.1129627 -1.9093047 -3.8272123 -2.436877 5.217432 -7.4920135 -1.4119474 -5.1136737 -2.9997194 0.38088387 -12.84651 -1.6284912 7.947623 -0.005370017 7.271853 -5.396038 -4.2945833 1.5715951 -4.395892 -0.80791664 4.850782 6.113509 5.129561 -5.9683857 13.944977 -2.6842713 6.576449 -2.5299323 -9.724753 -0.18042547 -1.4020021 -8.777282 -0.14695545 -2.733236 3.295994 0.29131204 6.5482974 5.584727 3.4973354 5.1592703 4.8448987 3.5756736 -7.6211133 1.8483444 -1.612888 1.1560686 -2.9458191 -2.588353 -10.160772 0.92612845 11.713073 7.19867 -0.052707754 -1.9661772 -1.6616726 2.066681 -2.3460274 -0.9744815 -3.4059546 -3.2642546 6.137976 -1.6300228 0.19712798 0.6695089 6.109146 0.6471782 -0.017880589 -6.211177 -1.5006727 0.5563975 6.198351 1.9623884 0.35437182 3.712895 2.361282 11.426163 -5.6217184 2.751585 6.851202 5.5862646 -2.107238 1.2326015 -1.6342505 0.9186955 0.11211847 5.603697 8.315727 5.020648 5.241423 -4.64294 0.30638963 -8.463213 5.962944 2.7907445 2.95151 3.993237 8.505746 -4.4480867 6.7656603 -6.8043356 -2.1472921 1.7688229 -1.6469883 -1.1315861 3.568832 5.52409 9.438638 11.138347 4.5952797 -7.6496086 -0.336252 2.9876118 -13.037915 5.743939 8.9319515 1.6510997 5.312041 10.72682 -7.5899234 -3.4289482 3.8230832 5.9445224 -2.0643096 5.458756 3.0417712 12.1779175 -1.0484378 -7.657069 1.9803617 0.5801375 4.1787343 10.165918 -13.295548 -5.8547997 10.675918 -7.5797586 2.023976 3.7908568 -0.32735783 -5.24899 3.02436 -6.0635023 4.1454988 5.6003838 9.778846 13.728656 0.18170878 -8.441875 1.5999259 -6.081566 -6.9913516 7.5979896 2.2901778 5.1439614 9.09932 -3.6625721 7.3253827 4.253233 8.239439 -1.6469147 0.5661867 -2.741837 -0.70452845 12.3063545 4.5525002 -12.427928 -12.71648 0.3897087 1.3717554 -4.0885983 1.13863 6.653962 4.263845 -1.0709354 0.38698334 5.111661 8.414354 1.7609383 11.7430315 -3.8496966 0.6233034 -0.71157074 1.9860419 -0.0367153 6.6991982 5.428168 1.9746392 -6.466737 -1.3260926 3.4421237 3.752175 1.7862707 -8.267325 0.42153895 0.05613154 -0.71509403 0.3889717 -4.4197125 -0.99040306 5.381333 -9.391734 -0.15116394 -1.5154061 -7.3357005 -1.0694679 7.8535357 -4.3081236 -3.712815 5.048917 -4.7170615 4.5062304 -17.011305 1.789623 -4.852401 -0.18668187 -5.9193363 7.0327835 -0.76169854 1.398328 -5.299814 -3.5246236 -0.20260558 0.3998371 10.469594 1.073076 -3.69186 2.149838 -1.2786106 -4.133321 3.5545287 -2.225463 3.4180927 4.3661895 3.3382716 -2.837773 -3.8993118 7.104052 5.3720374 -1.6436511 -1.106288 2.1999984 1.7985749 -3.3318083 4.9531612 -7.7413883 -7.5594563 -4.456745 0.7001826 -5.3273916 -0.7667259 -4.220685 5.746753 -0.501499 1.095415 -7.3331785 7.4337554 -2.2727923 -5.393338 -4.2934313 0.99122834 2.0453484 0.27430037 10.708564 -4.074322 -4.493405 7.5329404 -4.5008 -5.0641108 -2.023079 -3.2167616 -3.2025578 8.401585 3.3526945 1.6436794 -0.21569155 6.054114 6.1925344 7.0848956 2.687072 5.218122 0.53124535 3.674248 -7.31201 5.930369 -0.6651827 4.157615 5.3711305	Icosan-1-ol is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 20 carbon atoms. It is a long-chain primary fatty alcohol and a fatty alcohol 20:0.
52937683	2.6774638 5.6083055 -2.185351 -6.204099 -2.8399732 -8.590607 -5.0830574 2.585064 2.4904592 5.6531878 8.182995 -6.5288644 0.075673774 8.922968 4.9865313 -3.2391574 12.791924 0.11328708 -16.891436 5.312293 -3.7893205 -15.332637 -4.080594 -2.6787918 -3.262509 0.9187855 1.8027719 12.232648 -2.526815 -8.794981 0.3371402 -4.2991524 1.750563 8.977084 7.655616 3.4443264 -0.9616041 8.371797 -1.1161389 -0.10925435 -4.2528596 3.520741 6.580899 -9.531188 -3.4548166 -4.117663 2.8873618 -1.1596533 -1.9558989 9.031419 8.574529 -3.4513588 7.6518626 4.752278 1.698218 6.557377 -4.0868635 1.7984527 -3.695188 -2.326457 7.763852 -6.0372114 -2.2191482 9.34461 -4.371896 -3.1277518 5.5276523 6.9441514 1.3535485 0.21498042 -3.1045105 2.2358267 -8.825649 1.8210474 1.5925088 -3.9282982 -5.663369 8.959932 7.0412407 10.728583 -3.6967392 -6.3512225 -2.1971793 7.125451 2.3755515 -5.4694705 1.3932115 -2.6528332 11.332427 -3.661337 1.9113837 -0.9044019 -1.5402666 2.6176295 0.08002923 5.2235103 4.1133804 1.7939684 -7.365019 -3.8452935 1.384012 -9.002764 -10.28049 -3.2328088 8.643741 4.1663914 -1.5147631 -11.026274 -1.9868755 6.4571037 -8.521423 0.2079197 -1.028544 0.3762827 10.332291 -3.50048 1.6243926 -1.5425097 4.112498 9.019516 4.896436 -1.3448458 -6.744125 -3.0975876 11.456818 -13.71722 11.106753 5.4111643 -4.3847127 9.353075 4.4572263 1.392492 -10.760213 6.374232 13.523407 4.4167852 0.87163323 0.41109005 10.439451 11.2363615 -3.2173476 -3.0656881 -1.8351499 3.6483266 8.700746 -9.527923 -7.6695285 5.737432 -8.824598 -0.6426719 4.264531 -2.0236702 -13.310595 3.1185613 -1.1547418 0.3456416 9.191239 5.3889093 6.864714 -8.126432 -8.944447 0.42195708 -5.305167 -5.1154966 0.970503 -3.6475623 17.025396 7.5762477 -12.866622 -4.8574185 2.1323917 7.4241595 4.464061 -0.7270829 -0.2319458 -3.673841 5.4793444 6.4620695 -5.804861 1.3595891 2.2591658 0.14930686 -10.824399 -0.25293136 5.8431964 -0.12884207 -10.553916 5.7162747 1.3512911 3.6209207 8.889005 3.529554 1.3498952 -3.4108696 -0.4700862 -0.48800284 9.895738 0.9406395 2.1602538 0.8889936 -1.1166594 -5.799441 3.9182718 9.397103 0.17074157 0.75738096 5.9411654 -0.742601 5.6464057 6.0571213 -1.4752738 5.000348 -2.6346242 -7.9963083 4.419671 0.59830236 -4.8085656 1.0975225 2.788836 -0.7222434 5.2816787 -6.5656934 -6.590947 2.7167525 -7.0247655 -3.7087135 2.3259861 1.0941244 2.2904444 0.12612447 4.501973 7.1023693 0.23340538 -4.2114882 -1.9114602 2.8745193 4.6207447 0.18976307 -3.7695706 -8.400127 0.012685016 -0.6154198 -7.751991 1.422771 -1.3927974 -5.1781783 1.4201093 1.4388534 -4.53344 -2.3304493 5.1502595 4.7625046 -2.1068578 0.41448507 -1.2926147 4.4783626 6.225126 -5.194678 1.6600368 -3.6271682 -5.0872517 -5.0551653 -4.195982 3.7940342 -3.970909 -4.0702667 0.8566025 -0.38942066 4.188857 -1.833785 3.297467 -1.3488102 -0.37528062 11.452682 10.865261 -0.9027222 1.313505 5.7473884 -0.51269025 -1.229811 -11.982295 -5.2454076 -3.544152 6.077952 5.797785 -5.743919 -5.1813984 0.16170616 10.211909 1.2790116 6.12626 -2.8927855 16.735954 0.4394788 -2.1015098 -12.869724 6.770004 -3.2152069 4.3202233 8.241589	Platensimycin A2 methyl ester is a polycyclic cage that is the methyl ester derivative of 11-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a secondary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
135398745	2.6547146 8.794472 -5.0780087 -2.9473653 -1.1224988 -2.8788676 -9.393112 2.0225415 -3.9354985 1.190335 4.4859476 -6.153883 0.056365304 11.312828 2.0662994 -1.1043727 5.2527122 3.373017 -4.043049 4.7488003 -3.6485696 2.7117763 -3.5502646 -5.5752897 -1.6704584 -1.4469296 -1.5637337 7.1181355 -3.2104447 -3.4176435 -0.22021137 0.5991862 2.3888683 6.1102076 1.2802873 2.681039 2.8847234 0.7428189 -1.5987362 -2.9962575 -2.0620143 0.24682653 3.598739 -2.8458965 -0.9490676 -0.71916187 6.9215207 -5.8533316 0.8376163 -1.2315353 4.7409225 -2.6233957 1.8066958 0.62281054 -4.9628897 0.11254145 -2.387803 -3.8747396 -5.361024 -1.166014 2.3731391 -0.9541559 -2.736212 4.6165357 -2.1767893 0.8032518 -3.170277 2.9580874 -2.3025827 1.5373102 -0.51358104 1.446014 -2.1320314 -3.9678864 0.013071611 -2.6470878 -2.0044436 9.360779 9.485385 8.770939 1.6648965 -4.9197145 2.1115203 5.658794 -0.13272601 -3.05801 2.3744206 -2.1923108 9.664314 -5.961207 -3.5688624 -5.1513524 -1.7844748 -0.31008008 -3.2746086 6.6800723 -2.9319189 -0.52995384 -5.1259446 1.7621613 -1.9624168 -8.89443 -5.6522756 -1.4865167 4.02616 1.2355355 1.4681928 -4.9033337 -1.5870705 3.651054 -0.48911858 -2.631386 -3.9394405 -2.997997 9.035436 -4.1395073 0.9728568 0.051838692 2.4845407 5.3656344 1.215233 -2.4884822 -5.816192 1.389713 7.874918 -7.3838415 8.309566 4.3479896 2.588747 3.6255658 2.8173003 -1.7080427 -10.587804 3.105618 7.9253817 2.4525251 0.96430457 -2.9242554 0.655075 5.918807 -2.6205 -0.15886648 0.9670577 2.987662 7.224867 -1.8787549 -5.1752796 6.0994525 -4.3318634 2.3463938 6.2879434 -3.5710351 -9.45964 0.08692398 -3.0687358 -2.8366163 2.5635786 2.0055277 1.1448365 -6.9518404 0.1091631 -1.026684 -10.354096 -1.1869675 1.2391188 -5.580926 10.036279 4.4140406 -2.0287776 -3.7752452 -2.9541848 -2.5471487 7.044245 -2.0537846 3.8950288 -1.8325347 1.1397574 2.648771 -3.7779703 4.555677 5.9417486 -0.17495729 -3.7525373 -3.1794312 4.49801 -2.9824238 -5.4070582 6.3590355 -1.8389707 1.4856368 10.032215 -1.6729112 1.3838706 -2.7332478 -5.4064713 -2.4205968 1.5020174 -3.4426372 -0.072963275 0.8066485 6.091739 -6.407819 0.9175508 1.1388972 1.5871305 5.0983167 2.8845694 -5.4731326 4.0297284 4.433175 1.5092273 6.581149 3.375568 4.0627117 7.2704883 0.1765168 1.7420064 -0.23178431 -4.6541777 -0.08735427 7.1148033 -12.167552 -4.3879447 -7.5104127 -7.571354 -3.0124457 5.6090765 -6.4862056 1.4777716 -3.7808905 1.0280716 6.051094 4.52592 -3.1802564 1.8107365 1.1388146 -2.9116533 1.9038305 2.7482433 -1.1263179 1.4278857 -8.9262295 -7.2288094 1.0583636 -4.737266 -3.8637426 3.394084 2.8027585 -4.9315214 1.5042572 6.189977 6.7698917 6.408789 -2.0619829 -4.1693454 1.6996366 4.1261644 -3.4292083 1.1550834 -9.876776 -1.2506213 -2.0387414 -8.077344 4.5255623 -7.375823 -1.5683255 -3.3960848 -0.1903126 1.2890992 6.3113685 0.4790834 -0.48443252 -0.0036148727 7.6571655 8.967197 -7.5189285 1.4655503 3.8039873 -4.7197084 -3.7114375 -8.287681 -4.515929 -5.508764 6.829837 3.496169 -3.51461 1.6215639 0.9906893 1.789003 -2.6062632 0.16555701 -1.0516231 8.574871 -4.091098 2.1335323 -6.039621 1.9306821 0.60959077 -1.60506 2.2333457	Olanzapine is a benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has a role as a histamine antagonist, a muscarinic antagonist, a serotonergic antagonist, a dopaminergic antagonist, an antiemetic, a second generation antipsychotic and a serotonin uptake inhibitor. It is a benzodiazepine, a N-methylpiperazine and a N-arylpiperazine.
123805	-0.01842156 12.955444 -2.5293388 -20.635298 -0.4179008 -26.133787 -10.771147 6.9431224 -14.159236 4.7763653 13.603281 -24.0041 3.608204 -1.9206674 -1.9910742 -9.170498 0.8943469 -0.5479048 -21.596502 13.006357 -20.68247 -8.671206 -8.376036 -18.95896 -7.946192 4.0580115 8.184323 15.621124 -13.055395 -15.057277 1.9817314 -6.724078 0.7084521 15.602134 7.92528 7.948336 -2.1194944 8.081442 2.6799295 19.159348 -9.3905525 -0.59220266 -3.3004706 -1.8802718 -22.049662 -5.0269165 4.910553 1.3392943 -7.3074646 15.181178 14.940481 7.381278 0.7587053 10.499376 8.788285 -1.1413242 6.627095 0.8522051 -6.9545164 -6.611586 -1.5190885 -12.165929 14.339352 11.719117 -13.291964 10.236653 10.518092 7.990092 -0.521446 3.7984164 0.8467447 15.276445 -19.115185 -2.274814 -8.915022 -2.1567562 -13.357536 2.088691 7.0155106 22.43485 -16.702019 -10.92874 -8.89036 18.237682 11.508419 -11.042455 4.526409 8.577235 19.977846 -2.4730737 -3.523078 -2.528526 -7.750113 10.401076 -4.16225 6.4577765 -1.290976 -0.4637872 -14.697354 4.659638 5.2246995 0.72466224 -14.34992 -10.763266 6.0317516 -8.885916 -6.1411414 -4.0392547 -4.726334 16.95699 -14.38643 -13.280268 -14.984625 4.6179786 11.155142 -9.894136 9.746131 13.23285 9.371334 16.142614 6.7099876 -2.996287 -14.231954 -0.81559354 15.541208 -19.844814 27.083971 27.549131 2.7575815 6.4286733 27.154062 2.628218 -19.628937 17.370483 18.077787 -4.5534873 -5.633621 -4.218449 28.586617 2.9938335 -4.6179943 -9.03671 6.551133 15.541633 24.363379 -26.7008 -4.859137 13.644761 -19.192463 0.9000517 8.658662 -2.0258963 -15.81877 4.3546233 -2.7851129 -1.7835996 16.453922 9.597491 16.839838 -12.151767 -20.615417 0.3337013 -11.569225 -17.080975 6.7293696 -20.355356 32.706635 9.687307 -9.976404 -2.8859153 -11.069314 11.5914755 9.930776 2.562689 -0.86465764 -10.726027 24.7654 21.58162 -26.221453 -28.222322 17.94421 -3.8862605 -13.709349 5.6690187 19.089392 4.872676 -9.795284 4.15579 8.43933 15.688812 27.624521 14.955455 6.5555954 -12.605411 -11.281339 1.6563222 9.329289 4.753269 4.645368 -5.9132414 -5.6042 -16.397585 6.0927095 11.961584 -2.2458432 -1.2580283 14.056898 9.426397 15.158718 15.192412 5.393933 4.362375 4.642875 0.08852726 9.951429 11.507722 -16.231598 -0.5179188 6.0521226 0.69792557 4.611561 -4.278838 -13.847391 2.6636748 -24.613564 2.5077167 -3.4766932 -0.6616471 -16.694036 10.122802 -1.9552923 8.475979 -15.54178 -8.552174 8.503049 10.6662445 9.095753 0.4093251 0.12105985 1.6274408 8.137237 -1.5156174 -4.48053 -2.183507 2.824849 -11.077634 1.5012221 -0.9603169 -12.468623 7.4369926 19.534782 10.230304 -1.1423577 9.685945 -10.442724 6.4930053 17.704468 -12.266642 5.5548463 -5.079616 1.3116494 -13.215698 -8.097226 2.7613616 -0.90764 1.6871693 4.6980753 10.942937 16.344095 -3.8136954 -6.010051 -0.86415076 4.8918743 14.078251 21.304676 -10.7624445 -0.17271824 4.03263 -8.411107 -4.1458573 -14.348919 -4.9614973 -4.940952 10.4186 17.646591 -4.662262 4.111797 1.3413056 8.62737 -7.9580007 24.199966 -3.726739 14.522282 -11.638598 -5.343246 -18.383602 2.2122545 -0.85479116 9.584317 9.08672	Ile(5)-angiotensin II (1-7) is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has a role as a vasodilator agent. It is a tautomer of an Ile(5)-angiotensin II (1-7) dizwitterion.
54683777	0.087849475 3.5613315 -1.521067 -3.7749057 -1.947953 -3.6685016 -2.6580822 3.6918776 1.4035451 0.611715 2.6052809 -4.0303707 0.07613085 3.95591 1.3480035 -2.0861409 1.7541823 -0.74906194 -5.652496 2.4969742 -3.005764 -4.546143 -1.1948103 -4.246698 -0.9330199 -0.64122444 1.0079811 3.43128 -1.8644962 -4.1045356 -0.3961919 -1.8178017 2.2484012 3.5672042 1.8708878 4.4861298 1.2088693 2.59341 0.8646956 2.579464 -2.6581519 1.0979981 0.06145534 -3.0884628 -0.8075923 1.2459115 3.2440214 -1.6599543 -0.93427134 1.3550493 4.8211966 -1.166385 1.8537323 4.607263 1.5179807 -0.5268501 -1.2199754 -3.2943668 -2.1420338 -0.7484804 0.19341488 -2.0421624 -1.039321 0.17582521 -2.5282233 2.0790308 1.4216052 2.1381757 -0.61047584 1.6734523 2.1603806 0.5519663 -3.6856742 -3.271386 -3.6127753 -0.9638082 -4.467116 1.4523416 4.6900644 4.536034 -0.49795958 -3.8418405 0.44334513 1.2246199 0.49063936 -0.62324154 -1.593575 1.5704161 2.4536622 -0.9718945 -3.0539005 -0.5517159 -0.19211186 0.7936926 -0.9204988 1.9376807 2.912812 -0.41623035 -3.4054573 -0.14067549 0.91116047 -4.552808 -3.7779262 -1.9020252 0.4571502 -1.6217341 -0.38589054 -1.6645658 0.17593609 0.5579686 -0.89026266 -0.10726562 -2.077144 -1.6302946 3.4278042 -1.1431311 2.4247441 0.92128915 2.6877642 4.0587864 3.6400948 -2.1858954 -3.36197 -1.8845036 2.8980787 -2.751354 5.837958 2.4351175 0.02552617 0.49826512 3.5857244 1.6330526 -6.7694426 2.8453481 5.699696 3.1208415 0.6654223 -3.0445254 6.527781 5.196994 -0.6168301 -1.7951416 -3.6103227 2.550295 5.0980563 -6.0580754 -1.4077086 2.7056258 -2.57591 0.32226747 2.2314224 -0.7116228 -7.5525017 -0.36424285 0.30267596 -1.1348463 4.729701 0.65911734 0.8886407 -3.2016962 -2.9372122 0.45357668 -2.0910559 -1.0731009 2.9637415 -6.0794163 5.6614127 2.2896454 -3.0921555 -0.29174265 0.19759457 -0.56969225 4.889417 -1.2731158 0.45581573 -0.5224023 3.0716896 2.9067824 1.3689442 -0.48532394 3.465573 -1.6697991 -3.2034817 -1.1071072 0.56525207 -2.2246137 -4.423161 3.0076275 0.028789764 0.795874 4.901715 1.8011508 0.3123886 0.33268753 -4.0815835 -2.2198038 0.42234403 -2.1966553 -0.419504 -1.9458691 -1.782125 -3.0529099 -0.09048097 4.019104 -2.199724 1.2688696 2.982705 -1.4812076 4.837831 3.9227598 -0.8242173 3.134489 1.3655417 2.239507 4.2223253 -0.17366539 -1.63728 1.4822425 1.4425288 -0.21736993 0.32920712 -2.226922 -5.4736047 1.1048086 -4.8796015 -0.6447905 4.0468664 -1.7161121 0.22821918 -3.5672336 0.3251543 5.260274 -0.7926076 -2.1050074 0.64178884 0.095496476 -0.5415117 -1.1457404 1.36816 0.4974019 1.2948271 -2.729729 -3.3303382 0.11935106 1.7544302 -2.8697615 3.5711014 2.8750117 -1.560665 -0.52744305 2.4788322 2.1668434 1.9466027 -0.4545955 -2.9124866 -0.30903465 2.8030958 -3.0586069 2.3702917 -4.125305 0.2908618 -3.1628628 -1.621325 1.1817812 -3.2138727 0.79430497 -0.53748727 1.2953081 0.40309572 0.6247555 2.0472758 1.3222877 3.8511434 6.788558 4.3690624 -2.9109325 2.987039 1.0591227 -0.9667973 -0.72874916 -3.146702 -1.2725562 -1.3236972 1.99354 2.749387 -3.311672 1.7987801 -0.10454308 0.62950695 -0.9231204 4.530085 0.18736604 2.647847 -2.7957797 0.49149823 -4.15903 0.91527516 1.5225666 1.7376629 2.8284922	5-hydroxy-6-methylpyridine-3,4-dicarboxylate is a pyridinedicarboxylate. It derives from a cinchomeronate(2-). It is a conjugate base of a 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid. It is a tautomer of a 5-oxido-6-methylpyridinium-3,4-dicarboxylate.
6452574	5.657674 4.245942 -1.7499472 -1.3643216 -4.2722 -7.872812 -6.3433642 -1.3703299 4.026093 8.945077 5.3250065 -4.1332707 -1.9892651 9.508894 2.7598283 2.4547627 10.457542 -3.1500964 -9.1182375 6.1937065 -5.602786 -9.779015 -8.876101 -1.2651087 -8.488272 2.0217395 1.3338032 13.637685 -0.045080252 -5.5822053 0.6832866 2.1593282 -0.23973581 5.532011 10.508658 -0.6306682 -1.6673812 4.1763515 -4.622871 0.036751486 -6.12052 3.675318 11.350422 -0.057046235 0.3261969 -2.955674 2.7768497 -1.9175773 -2.5535522 6.260309 5.9545174 -6.084104 6.426141 -1.8660094 4.1664715 6.834082 0.110945955 6.7179866 -1.4859692 0.29422885 7.248143 -5.7920794 -4.0232673 10.368868 -5.194846 -3.3475502 2.1589437 4.6494317 1.7768394 -3.5581741 -3.4122944 3.527689 -6.211637 -0.38148338 4.7918615 -6.2958603 -4.1971793 8.039753 3.9797187 3.6026366 -3.6016383 -3.1768258 -1.1106083 7.60918 2.9513547 -7.0862927 4.7668033 -3.9140358 10.707686 -4.6986017 3.9127398 -1.6730102 -2.8876026 3.8063047 -2.8656545 3.9185584 0.26333413 -0.0073350146 -3.914593 -3.3422935 1.5010211 -9.026396 -8.504592 0.087263785 6.8542695 4.311341 -7.794125 -7.527948 -5.2377806 7.4051447 -8.414851 2.6344395 5.590267 -0.10742624 7.347833 -6.8015785 -0.64485717 0.47183663 5.947959 6.5438375 3.3022544 2.631739 -3.3234556 -3.505251 7.589433 -10.5776205 9.864279 4.0731673 -5.927333 8.786598 2.4592013 3.0837882 -10.130186 3.670434 9.591685 3.3615024 5.3699646 3.19122 8.250555 8.992844 -5.4773874 0.6329255 1.1569095 4.8965883 2.4383817 -5.773128 -6.1198053 5.7779927 -5.1328917 1.2726511 -2.4180748 -1.7240028 -5.623976 1.4410648 4.903344 -1.6570994 7.603405 4.67787 6.824415 -4.117526 -9.0904 1.6539998 -6.8739123 -3.379855 -11.066613 -2.2081027 9.399032 2.914433 -7.0676155 -2.8469179 0.696238 4.5092444 1.9058433 2.2171955 -1.7191818 -2.2163064 1.2587757 9.669209 -1.2083129 4.2944293 -3.5177028 5.8350496 -8.496787 -0.5195306 4.9778857 -0.89089406 -2.4531264 -1.4493206 1.9571344 1.7926822 7.6349535 6.4060345 5.7256093 -5.329487 2.066061 3.161512 7.2198067 0.16577023 1.9590483 3.935461 3.9755676 -0.40689167 6.3788414 7.811934 4.832079 5.4481955 2.7653272 -0.701643 1.5325699 5.903152 0.6745504 -1.1529744 -5.8745923 -5.5312777 2.407234 4.3266554 1.0103446 -4.2900524 -1.3624328 0.04429265 4.933541 -5.0538764 -3.8841004 1.1674986 1.1814321 -7.612503 -3.713983 1.3766251 0.9529103 5.0386167 0.40373093 -0.5545432 4.5601807 -1.1191818 1.2570723 4.534979 4.117114 0.57649136 -1.8321668 -8.585068 -5.027423 -1.0719228 -4.0383554 2.5211706 -4.3929596 -1.4130809 -0.105766274 5.136564 -1.5233 -5.971875 2.5187604 1.5370417 -3.3465376 2.3692725 1.2992562 7.7689013 5.2861633 -5.0340014 1.3976158 2.1747167 -7.077986 1.0752978 -4.5390363 -0.5321949 -6.0228515 -4.7369547 2.1913393 -2.2727816 5.243315 -1.8148525 -1.6023614 -0.29384205 -3.2171056 7.199875 7.1136823 -1.0035821 -2.0609615 -2.4420433 -1.920369 -5.1568484 -8.451937 -2.9171164 1.4665673 0.38077843 0.12428633 -8.615763 -10.7772455 -1.4935943 9.196655 4.211096 2.4239774 -2.6016526 12.325819 1.2563071 -3.7712965 -11.010803 2.2859182 -3.0515063 3.0059695 4.584439	16alpha-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has a role as a human metabolite. It is a hydroxypregnenolone, a 16alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
86288884	5.585387 11.864997 0.6693948 -6.897731 -3.483452 -7.678349 -7.6241913 3.1584089 -11.243362 8.004187 12.208653 -7.5433335 5.1011386 4.7736344 3.3003411 -5.01921 6.3692217 5.648339 -16.459625 5.4328523 -3.6627347 -5.347484 -0.92792517 -9.952716 -8.172994 5.870895 6.550639 13.26322 -6.40241 -7.5354033 -0.53864455 -4.6719937 -4.6379585 6.0144525 15.261073 8.863465 0.2232455 6.6243005 -0.7593365 5.1044307 1.637496 -6.1597433 -0.7862184 0.39429563 -8.90338 4.0776005 -0.8795458 1.8413386 -3.2515259 2.8108878 8.28988 6.7919974 5.728203 5.9447126 0.9498563 -4.5669475 -3.1090572 2.2530332 2.2030892 -6.2932525 0.9918443 -9.403036 -0.63446575 10.4291315 2.5707633 0.23398182 3.9717512 0.07182661 4.942667 -9.824371 7.1498556 -0.2124902 -6.4924493 1.0058658 -1.6353537 3.0784092 -6.261918 8.384877 4.054966 4.182618 -4.6133857 1.3115988 2.9602308 11.223366 1.9309813 -2.8259814 -3.3919568 -1.9182162 11.693693 -6.518464 4.1254025 2.3377833 8.20271 -2.2113338 -1.5855422 2.8857305 -1.9188874 0.64885896 -1.4127872 3.262173 5.737133 -0.4247756 -7.123074 -3.2340496 -5.1556983 6.176619 -3.970533 3.5651731 4.022848 6.00235 -5.9700174 -1.0007507 -12.488186 -6.4196215 -1.2522436 0.51632535 -8.901048 8.783898 5.8024435 10.995987 12.433427 0.1419769 3.0774436 2.9701953 9.172984 -17.74743 10.144316 13.252735 -6.2191873 8.185795 10.5212145 -5.006516 -4.8566422 1.8108479 8.876452 -7.5688386 2.370927 0.31774667 13.65095 3.071628 -2.154405 0.89235616 3.7901008 6.686998 9.516692 -16.153072 -4.4282947 8.131356 -7.563692 -2.3474207 -2.2128327 -3.8141181 -11.712101 4.6884875 0.29621363 -1.3013353 -0.9616866 10.557289 14.344153 -2.423392 -10.908388 8.719772 0.91389364 -5.6647153 9.419187 1.1773498 4.2362156 10.121361 -2.159073 5.0405307 -2.0561013 11.348946 -1.2318459 2.8314638 -3.520092 3.9077873 13.8278675 4.4679837 -5.989115 -6.254588 2.4772444 2.0159957 -9.869139 -0.9944114 7.0263543 4.0512905 -6.2463393 -2.8011277 4.3114424 7.523306 3.8523088 12.147057 1.9409825 -4.7685213 5.521384 7.260009 8.177225 2.741798 7.014143 2.0623386 2.6304026 2.7945967 1.1523083 -1.4429001 3.6483176 -4.837002 1.3788002 -7.468682 6.124624 -3.6279037 -0.07781032 3.8664248 8.465059 -8.251479 5.048818 -3.6637936 0.60969853 -7.13612 6.6418457 -4.3160186 -2.6201777 9.017019 -4.551516 4.7528553 -15.412126 4.4501734 -9.149701 0.8095657 -4.137243 7.562889 4.508956 2.37014 1.3811347 -4.5998063 4.5136433 -3.7741916 6.296899 -4.74925 -8.07896 -10.413421 -5.052622 -2.5774498 2.1859367 -5.9388914 1.7768457 6.5746527 -4.985426 -0.9989586 -5.3832603 10.078496 8.931105 2.84744 0.035271928 3.6793144 2.8486547 -7.1835213 10.987986 -0.82178473 -9.976377 -5.362314 5.801677 -6.3494377 -4.8415008 -4.875286 1.6615597 4.6133833 11.11514 -3.1960216 8.69616 -2.966297 -4.426465 -2.5727372 -0.93482184 1.4943364 0.3519763 12.886955 -0.91423464 3.1525095 7.2941866 -5.249385 -8.985103 7.8263626 -3.4484024 4.203675 8.484506 6.3485036 -0.26297504 -1.574782 9.143217 8.208797 5.9768867 1.8456917 4.9030223 -2.6216872 1.181457 -1.1026981 0.746404 2.9341786 3.6035304 1.8011374	(10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoic acid is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,11E,13E,15Z,19Z)-docosapentaenoic acid in which the hydrogens at the 10 pro-R and 17 pro-S positions have been replaced by hydroxy groups. It is an intermediate of specialized proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate.
439376	-1.308567 2.2059083 -1.1232139 -2.7111745 -1.2058191 -4.3554983 0.40570933 2.685566 -2.279083 1.5298884 2.257336 -3.5148711 0.2772326 -0.18416074 -0.40822193 -2.127347 1.540959 -0.71930444 -4.624305 2.3242326 -3.0119338 -3.766197 -1.621917 -3.4829504 -1.8651562 0.6846237 2.224595 2.412124 -1.6780164 -3.9347215 -1.1442804 -1.8492403 1.1409847 4.0610647 2.786262 4.500685 0.17985395 2.8849814 0.653052 4.924163 -1.9384212 -0.43006706 -0.019139 -0.3264832 -4.6369777 1.1659762 0.6236106 0.96771526 -1.5494342 3.1661618 2.9832659 1.1215187 1.5195936 2.3326735 2.5844948 0.7798605 -5.426258e-05 0.62194335 -0.12033254 -0.7201662 0.4866977 -2.2426467 2.703606 3.2044272 -3.562599 2.802292 2.5447927 1.6206164 1.7459667 -1.2211888 2.1118298 3.0146623 -3.1251192 0.4747841 -2.1273563 -0.8286449 -2.8410704 0.6983028 0.49503523 2.9619212 -3.9097652 -2.9855533 -0.2763553 2.7863662 1.9188812 -2.7942646 -1.9668999 1.7963597 2.0440066 0.069023624 -0.9271701 1.1182505 0.63430417 2.7967985 -0.6095052 0.30134487 0.08067672 -1.4969096 -1.9250032 -0.29697424 1.3203259 0.19456626 -2.8115432 -2.7873986 -1.0796801 -0.46504962 -2.6455004 0.2602341 0.07188566 1.7116827 -2.9344184 -1.6278263 -3.128917 -0.49163878 -0.8772243 -1.5915904 0.9420018 3.3353202 0.8873013 3.2490363 1.6327659 0.93970627 -1.6763909 -1.6269026 0.8816912 -3.089293 4.908276 3.947655 -2.5111442 0.05374889 3.579124 0.8543577 -3.4448745 2.6038027 2.5794425 -0.5064633 -0.8831892 -1.1172675 7.4852247 0.6059129 -0.2787693 -0.5479757 0.524755 4.054285 4.502303 -5.2835546 -2.0034401 2.9431562 -2.5970798 0.3746054 1.2303165 -1.1391095 -3.954911 1.28183 0.5713625 0.17517418 4.469757 1.7652326 4.0912757 -1.2953068 -5.937247 1.5109519 -1.0626202 -2.136899 1.0512168 -2.8019755 5.1634984 2.889895 -2.9451494 -0.25830317 -0.18647844 2.7441542 1.5854774 0.6370109 -0.5242882 -1.2297388 5.974509 3.6166928 -3.612526 -4.681601 2.7557817 -2.510132 -3.646027 2.2151687 2.7074654 1.3113939 -2.4143488 -0.1777469 1.5341574 1.6719363 4.3571835 3.5810528 1.8116544 -1.6192743 -1.334527 1.1153436 2.579319 1.4293457 1.3094038 -0.6566541 -3.8233566 -0.6756974 1.2595392 3.4789264 -0.96752554 -1.0422063 2.0992792 1.1688557 2.7697468 1.8472162 0.5086814 1.0264482 0.7344239 -2.2411406 2.6966457 -0.79451936 -2.9770467 -1.693566 3.1255114 -0.76308507 -1.0252086 3.2985556 -3.55055 2.889834 -4.4003224 0.8887192 -1.8118052 2.9117928 -2.9406288 2.1610434 -0.096437156 0.7072537 -3.2620533 -0.9829136 0.60201085 0.21690685 2.2519524 -0.9453964 -2.3711448 -0.4876603 -0.060777254 0.3335344 -0.7255165 -0.46802217 1.5062275 -2.1023307 -0.6571769 -0.45928916 -3.0418212 0.823563 4.153126 1.322472 -0.6393862 2.1567004 -0.82735056 -1.1840756 4.4526525 -2.0574691 0.33397043 -0.27699256 0.5571668 -3.368082 -0.7980725 -1.5072812 -0.78645015 0.6350719 3.392756 0.09695374 3.088253 -1.6705713 -1.3396226 0.111356765 2.3971303 2.692387 2.2091215 1.0043195 -0.44008693 0.10579039 -0.63877875 -0.9725324 -4.6708546 0.78688365 0.8178476 0.65683603 3.127085 -0.8553573 0.05202884 -0.16924416 2.6980667 0.93824655 4.74254 -1.8604522 2.6360257 -1.6648941 -1.4953423 -2.5547493 0.1368299 -0.2668233 3.619783 1.6730435	N-formyl-L-glutamic acid is a N-acyl-L-glutamic acid and a N-formyl amino acid. It has a role as a mouse metabolite. It is a conjugate acid of a N-formyl-L-glutamate(2-).
25091923	5.027567 24.323366 -7.4596915 -35.626717 1.2808638 -43.5364 -18.688234 14.701428 -25.504656 11.573277 21.484375 -40.988308 1.5062456 -7.259038 -7.11322 -16.923843 6.8732047 -0.98039436 -32.53032 18.442305 -31.663818 -14.615662 -18.369146 -33.385704 -12.607166 8.253704 16.405306 29.305386 -21.441694 -26.826498 2.1783233 -11.016457 0.57583725 28.37212 15.449905 10.59101 -7.2605705 13.441467 3.1324866 32.060986 -15.810415 -2.6886504 -1.9274471 -0.91246176 -40.028538 -9.042744 3.7778857 4.1595535 -12.359715 26.514544 23.207998 11.038427 1.2837769 17.483921 15.821678 -1.8028029 10.25333 1.4814397 -10.970442 -9.666065 0.2349923 -17.228292 22.913809 17.813635 -20.554453 18.422739 18.519224 14.824419 -1.0725198 7.4742327 5.42755 23.78753 -31.88693 0.7228709 -13.922246 -8.726617 -21.264673 6.8617454 14.224366 36.135628 -33.91284 -24.504652 -18.688166 33.367954 21.464333 -21.215136 5.5569386 13.647495 38.93028 -6.449045 -1.4081008 -0.5802331 -13.05197 19.591696 -8.826243 8.80862 -3.13218 -7.8094397 -21.291193 12.238271 9.663886 0.6219752 -29.338345 -17.97435 11.793965 -10.839463 -11.691636 -7.648378 -6.5999923 33.019867 -28.875738 -15.727732 -22.946795 11.675648 19.658146 -19.569479 13.035873 17.980946 14.181967 29.796255 11.9437065 -2.7168214 -23.195871 -2.299019 24.310349 -36.117035 46.81026 47.616467 2.844792 16.1057 47.514503 1.9968382 -32.40259 33.90551 28.522768 -10.084867 -6.0131335 -2.4174714 47.51632 4.0192204 -7.0343175 -17.175585 12.361718 28.687614 39.493015 -40.675934 -12.389814 29.656864 -34.500423 0.6991915 14.434904 -3.432743 -20.198698 7.544524 -6.977359 -3.9841533 29.563465 18.175379 30.283749 -17.855398 -41.750496 -1.0764073 -24.1021 -29.198835 10.87844 -31.046814 55.92968 18.599466 -19.926725 -6.4718156 -18.454557 19.79983 14.783505 4.367453 -0.24697886 -19.829233 40.313557 40.290478 -49.251785 -47.410496 30.284382 -4.47605 -24.43632 10.59209 29.019558 10.643058 -12.972934 4.9040165 15.566574 30.267658 43.834377 27.310347 11.506004 -20.050232 -24.224133 6.229738 16.787724 11.9505415 9.645136 -4.6701913 -13.56729 -29.944963 9.46843 24.568594 -0.098445654 -7.105612 22.577002 17.195118 20.276154 25.609526 5.8844275 5.4262385 6.9484205 -8.930039 16.928646 17.238243 -28.364555 -8.227601 10.060809 1.6759342 11.241835 -4.2571836 -22.951876 4.5183344 -42.455887 3.8418756 -7.0083866 -1.5948477 -32.185936 20.284369 -3.433007 5.85148 -28.704481 -11.161941 12.181509 20.279552 19.756056 0.7760825 0.7503068 1.520787 13.800683 -3.8075693 -9.274703 -2.5263467 2.098701 -19.913195 4.6643248 -1.1282307 -18.753082 15.896075 36.923115 16.230825 -1.7149982 18.980473 -14.469324 11.006675 31.68572 -21.647316 7.4380774 -12.89179 4.7112675 -24.623734 -14.070302 0.79320467 0.34539688 0.2757972 6.59677 18.806263 29.730522 -6.4459176 -14.240418 -1.1962531 9.428929 23.7421 32.795906 -13.021973 -3.9456985 4.334486 -12.841519 -7.8498487 -29.953363 -10.923683 -7.771559 10.990142 29.543198 -8.439936 4.2487874 0.21564993 16.707016 -9.262905 37.024582 -7.476192 27.619356 -14.077413 -6.2174077 -32.771305 10.63709 -3.1833334 16.571333 18.693249	Neurotensin (1-12) is a 12 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate base of a neurotensin (1-12)(1+).
71627295	3.4778705 8.260135 -1.8058239 -19.825563 0.6292844 -13.345699 -0.4468894 11.453439 -7.587484 5.137959 7.235689 -27.099905 0.23986787 4.9233217 -4.372657 -9.085796 -7.289516 -1.196006 -18.675243 5.4380703 -21.037155 -9.951002 -10.500488 -22.10139 -12.957492 8.290023 2.21222 25.239082 -13.313816 -13.044427 1.7650607 -5.803544 -7.7378707 14.901762 20.741331 12.078222 -7.927581 14.925227 -11.216884 8.784169 -0.79689246 -11.99125 -5.8381433 -10.944568 -25.144497 -1.2797402 -0.19469574 6.8924885 0.7353302 15.942773 12.385676 1.0337386 5.8555756 8.588781 10.571758 -10.915606 5.7529063 -1.5860636 -1.957979 -10.457973 -7.057084 -24.415 15.439511 29.711517 0.56938607 8.036799 9.002746 -1.4177198 6.1399508 -0.5400015 -0.8614143 8.360074 -18.996338 6.8266463 -9.16529 2.0672035 -10.272576 17.466578 5.0391316 12.887453 -15.414654 3.6401527 -0.9804064 11.200494 4.2156286 -8.805565 12.959372 7.3533916 32.72026 -6.727855 -3.2082963 3.1651866 5.823771 -4.1262445 -2.6522663 9.393445 -0.1699367 1.3500695 2.7839463 12.820517 9.614893 11.346228 -8.964881 -6.6225843 -12.008983 3.8576696 -4.913556 3.4072556 -1.3710217 19.312653 -13.398687 -5.319623 -21.64409 0.6662988 1.7703283 -2.8874483 -1.5473778 7.898686 10.508644 20.929255 18.097155 10.110402 -16.21067 5.1788507 0.9326788 -25.819033 23.434319 27.466646 -4.607655 4.614 28.855375 -9.552848 -15.839237 11.112464 11.664955 -5.5718465 -0.70475775 8.630103 33.061127 -4.4915357 -14.150758 0.707296 -1.6815482 11.510961 18.252356 -32.68321 -6.1717896 17.200138 -16.531502 3.4004717 1.4497435 -3.4811785 -21.328299 12.502928 -0.29589936 -1.4035238 11.0965 21.394 21.882662 -1.9435984 -14.967225 3.093558 -10.8923645 -18.684431 4.913157 -4.001463 16.868862 12.640998 -11.000328 6.022554 5.291916 21.696415 -4.286784 1.5217074 -9.1059475 -13.528565 27.320091 15.954223 -25.109364 -33.568447 7.537738 1.4884593 -7.935693 4.0122175 16.257805 12.809997 -1.2799627 6.8392477 10.189132 18.923956 7.716508 27.498253 -5.753922 -11.198066 -0.33995676 -1.2816261 0.8589102 9.594013 4.888576 2.5595465 -12.445652 1.6583691 9.054287 13.912035 3.8552957 -8.641492 4.0719833 -1.6862575 6.7565436 5.722664 -3.1038394 -7.4117823 -5.4912596 -10.875497 -7.337094 3.2336693 -6.821856 4.8351607 18.684351 -2.9897277 -7.7536674 3.527808 -10.854926 7.0653176 -34.65161 0.7448944 -12.846079 5.9156704 -11.499936 15.402644 4.6792045 7.8504195 -12.243011 -12.218083 12.365589 -2.825352 19.661974 -1.8670787 -5.267488 -2.9126 -4.8668036 5.1106644 8.343274 -7.2801147 11.343959 4.094121 -4.2600727 -7.698718 -8.544087 4.9110217 9.898574 1.0560598 4.5780535 6.3639455 -2.3107786 -3.7101758 8.580219 -12.063737 -5.3284492 4.6870832 3.339392 -6.0633335 -2.2086024 -1.5440385 18.13154 6.666545 7.2286716 -2.0368032 10.919747 -8.058088 -4.608231 -10.100918 2.3047154 -1.0002544 19.729273 12.978299 1.0563109 -3.8184896 7.515413 -5.9008684 -12.075571 -1.0209734 -7.288421 2.5520804 20.030495 0.4144687 -4.85899 -3.4098117 11.812428 5.344353 16.758257 6.457151 14.59453 -13.799284 -2.0808408 -23.756418 -0.20512563 3.614037 4.437697 10.45535	2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine is a glycerophosphoserine that is L-serine in which the side-chain is substituted by an archaetidyl group. It is an ether lipid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-).
91551	-1.4938699 4.822165 0.40405932 -3.6672711 0.6754035 -3.8164217 -3.7441204 1.9666363 -3.8325431 1.7867312 3.450923 -2.282252 -0.5504428 0.80348814 1.7009803 -1.4805186 0.24786967 -0.10020991 -5.67743 2.3340414 -3.4464874 -1.6336288 -0.99059546 -3.7550328 -0.52688193 0.040316433 0.90421987 2.567873 -0.70840836 -3.3978324 -0.07045393 -2.1822937 -0.59857523 1.7037833 0.9452855 3.9726076 0.8495085 2.9153225 -0.6299411 0.46147975 -2.7805152 0.38056684 0.42825243 -1.7713225 -2.5411322 -0.9022852 2.9904566 0.11564398 -1.5212207 4.4604626 4.362566 1.4372312 2.1354165 0.64896154 -0.7189009 -1.621302 1.1287037 -0.20655325 -2.7924519 -1.1574239 1.1048253 -1.2935218 2.076905 1.6530776 0.05326608 1.3348591 0.77508366 -0.67028296 -1.1334276 0.97260755 -0.107394785 3.0432954 -2.2608373 1.6637459 -1.7481664 0.47557288 -1.2191497 2.7675042 1.6666003 3.3201976 -1.0046353 -1.5091318 0.7005195 1.0753664 -0.1646288 -1.9412491 2.4298663 -0.28437716 5.6319604 -0.3402148 -0.4880261 -3.1594644 -0.35783714 1.001621 1.3626592 1.553123 -0.90108216 0.2590402 -3.544352 0.7676446 -0.11380473 -0.7335354 -3.0544245 -2.2861352 1.026257 -0.048518643 -0.9665758 -0.40534535 1.0376277 1.1838213 -2.3434427 -3.3880315 -3.063558 -1.3923396 3.5206509 -2.2887836 0.46655643 2.3531513 -0.1659612 3.2159858 0.86981446 0.08561267 -3.5384297 -0.49401206 3.9206948 -3.689325 2.529978 4.1510887 -1.0052898 0.78683597 3.8510053 0.1509181 -3.9206574 2.1181011 3.3432243 0.29208028 -2.9014866 -2.7203622 3.0697284 1.5772612 -2.444514 -1.0322386 0.3798701 2.9569356 6.3581276 -5.2254353 -1.0464402 2.4468145 -3.8899615 1.4708251 5.2285724 -2.508647 -6.588464 2.2734277 -0.8551198 -0.06493885 2.6435747 1.197974 2.6552315 -4.0961547 -1.8310853 -1.2998439 -2.8680806 -2.3523402 3.912255 -0.8396513 6.339585 1.629531 -1.6075222 -0.5004726 -0.54815066 -0.49730706 3.4715621 -1.4683285 1.3585938 -1.5920969 4.299571 1.7257504 -5.0730534 -2.7356048 3.2488732 -0.58142847 -3.395994 1.3523935 2.4410949 1.5039856 -2.0884235 1.4767466 -0.24522817 1.0459468 3.3565845 0.2777569 -1.0325072 -1.4225904 -2.187439 -0.032355025 2.078283 1.1265798 0.66081065 -0.36528164 0.5453021 -4.4578085 1.4739263 2.416582 1.0220457 -1.0310451 -0.027211592 -1.3969672 2.6864295 1.8865764 0.21349558 3.962009 0.5514651 0.2850112 1.2725664 0.6568119 -2.5774577 1.6316288 1.3759227 -2.5224535 1.5097997 -2.666105 -2.4351795 0.42868972 -5.6084266 0.73067695 2.4335394 0.45870456 -0.34630567 0.10783044 -0.34444618 4.132455 0.43249813 -1.4924345 -0.22849554 -0.83738333 0.21838726 0.26621422 -0.39008003 -1.519224 0.2417407 -1.6923901 -0.28782815 -1.6640177 2.1101182 -0.24285665 -0.06760988 -1.1416093 -2.1926222 3.4452734 2.185773 3.6698124 2.5259929 0.18873318 -2.1488364 -1.3978578 2.9650505 -2.6900663 -0.55639607 -1.7432033 -0.7791686 -2.087529 -1.4674246 1.2703546 -1.8149236 -0.22580159 0.07602137 0.75184155 2.1368134 0.87309855 1.0328289 -0.3604765 -0.3541552 2.0768433 6.2213593 0.23756726 1.02317 0.778741 1.5515215 0.19249368 -3.4281409 -3.0349624 -1.2764131 2.6851645 4.212045 -0.8649056 1.4301821 0.07479263 3.4002218 -0.72734284 1.7372856 0.22020462 4.2684426 -2.291762 1.1456325 -4.241875 0.15581745 0.51922977 0.498824 2.6263099	PAP is a glycol that is a derivative of glycerol in which one of the hydroxy groups is replaced by an anilino group. It is a glycol and a secondary amine. It derives from an aniline and a glycerol.
54710693	-0.04323244 1.9201741 -1.3906019 -5.2308383 -0.40730047 -5.507894 -2.5290985 4.9948554 -2.9037788 2.8049724 4.6303244 -10.165181 0.19827372 1.226112 -1.7282132 -4.18242 1.3466043 4.6941314 -10.561668 -0.19568431 -4.686595 -4.762455 -0.7833869 -10.246831 -0.89794374 4.1980777 0.18128017 8.969322 -5.567093 -5.951332 1.0835718 -5.5928497 0.056558102 6.231086 5.8832846 5.0931935 -4.2835827 9.99727 -2.7954605 5.9901705 -1.926293 -5.766684 -0.43989736 -4.044887 -8.819683 -1.3895043 -0.60712814 2.1124973 1.1466012 6.45859 6.864032 1.9549382 5.1143723 5.644792 1.7527668 -5.052305 -0.71320236 -2.9656224 -0.4673319 -2.8751543 -1.7874748 -8.742957 -0.5043238 10.481843 3.4019854 0.14777789 1.213848 1.9388633 1.6581188 1.2761545 0.1776197 -2.7114546 -4.880447 4.0172353 -1.396513 -2.862142 -2.624818 7.1413136 3.705458 4.924182 -5.349493 -2.7511704 -0.6549749 7.984688 1.9354244 -0.844638 3.4319038 0.92446107 12.074569 -7.3140244 0.8143193 5.1502266 4.789701 -0.9228219 -1.0454173 1.6831437 1.6610209 0.5899923 3.7722893 5.913078 3.8991935 0.8915447 -7.2156773 0.63599455 -4.77277 4.9752903 2.4856598 0.3215118 0.5499476 7.676413 -3.792988 3.8622806 -7.7913084 -3.1217523 4.1815767 -1.4397862 0.3716473 3.2735 5.8348894 9.47746 8.307454 2.157613 -6.4591722 -0.10918783 3.8197558 -12.101954 8.656514 8.533985 0.77474296 6.3460627 10.779506 -6.1459813 -6.281571 4.2552614 9.015834 -1.1110783 5.269621 3.4783278 11.205004 3.1024477 -6.2208567 0.08606184 -1.4198343 4.04872 10.977561 -10.837664 -6.1398435 10.194013 -7.7548146 0.23703627 4.540659 -1.5224817 -10.603295 3.0496793 -5.297585 0.95602614 7.2895193 8.3787155 10.852489 -2.2701397 -8.740598 2.801644 -6.9145336 -6.275491 7.0470004 -1.6966511 9.023534 9.710223 -5.7384114 2.727603 3.3563974 8.955144 1.8113033 1.0750815 -2.866823 -1.763989 10.744152 5.8863196 -10.720095 -8.397702 2.0959353 0.36764428 -5.843679 -1.350388 6.474591 0.6944864 -3.6775286 3.913732 3.9770315 7.5637145 3.1382108 9.763342 -1.2676327 0.075420305 -1.5801129 0.77658623 1.6796131 4.606065 3.9596224 2.8923051 -4.934673 -4.316359 2.6179 4.3414125 1.2808752 -4.5722423 2.1956744 -1.6376817 1.068365 0.699242 -2.62628 0.367508 5.2262263 -6.091365 1.2409744 0.027838618 -4.4798193 -0.7761098 4.0222588 -2.93882 -1.7766966 1.241721 -5.220822 3.2699454 -16.165844 1.1344984 -3.0782137 -2.246445 -5.4016395 3.9390128 1.6002247 3.0166163 -3.9462183 -3.7133799 -0.0071969926 0.53325033 8.332138 -0.19800086 -3.249248 0.03348647 -2.1446323 -4.991523 -0.068448216 -0.8503394 2.1798344 1.2682985 3.9739256 -1.2411213 -3.934128 3.927445 7.2589774 1.16966 -1.5269551 2.3101585 -0.60380125 -1.5285206 5.3025775 -7.066207 -3.9925048 -4.797544 1.1825907 -7.1301475 -3.2066884 -3.8977733 2.1568837 0.6782259 1.0916814 -3.8976085 6.6691275 -0.83748066 -2.0666997 -6.673665 1.3442019 5.9678745 1.7407591 6.9071593 -3.049008 -1.4844129 3.9567766 -4.9926114 -8.986748 -1.2923169 -4.007439 0.03980261 7.561537 1.3533534 1.1287825 0.07491648 7.2496433 4.846585 6.3357944 1.1281692 7.881655 -1.0970861 2.753689 -8.702852 5.933645 -0.47202867 3.3081875 6.2309437	Melophlin P is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxyhexadecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
44306544	3.61436 8.808847 1.6339316 -6.655762 -2.384133 -6.222881 -5.4636126 3.2111528 -8.605109 7.264348 9.699093 -6.74129 3.545772 2.444477 2.0196607 -4.3186293 5.0888877 5.474658 -12.984645 3.6680608 -2.5670888 -3.909396 -1.1586598 -10.464644 -5.9575615 5.9057 4.3240256 11.935063 -5.753722 -6.54138 -0.4430011 -4.53527 -3.059567 5.3015904 13.162669 7.821579 -0.90886056 8.83085 -1.1593726 5.2654085 1.0097789 -7.415829 -0.8665153 -0.29796284 -8.817766 3.8836777 -0.7166858 2.4980323 -2.8355231 4.037327 6.996562 5.681781 6.29927 5.55468 1.5718167 -5.38588 -1.9812062 1.6138486 1.9036808 -5.461095 0.35261717 -8.99702 -0.29338756 10.567765 2.4366903 0.3840105 2.5179036 -0.37738007 4.390543 -8.693361 5.3971043 -0.44425863 -5.135424 2.0743508 -1.9219997 2.2346036 -4.338383 8.464071 3.8188326 2.9146936 -4.7853003 -0.025624469 2.2718158 9.438003 1.915823 -1.6086808 -1.8822393 0.05576843 10.965251 -6.766948 2.5243108 2.8224401 8.038678 -2.1829152 -1.3760499 0.2590235 -1.1740928 0.3511024 0.10595009 3.9001613 4.768818 1.2027657 -6.7494783 -2.751826 -6.0738573 5.660491 -2.0841355 3.0111296 4.9345675 6.1440105 -5.4166546 0.9857145 -10.860374 -5.287393 -0.6828636 0.048170783 -7.1814957 7.370237 5.1972647 10.818918 12.30964 1.400157 1.3438356 1.8386191 7.462334 -16.646526 8.815571 12.324745 -5.623916 8.153894 9.85117 -6.093856 -4.341956 1.9965613 8.413508 -5.456593 2.648282 0.27272406 13.517167 3.1488829 -3.8183377 1.2245452 3.5157182 5.8548093 9.430657 -15.497821 -5.0453596 9.234765 -8.168161 -0.77885413 -0.22576718 -2.9214888 -10.048395 3.523144 -1.2467012 1.2824197 1.262252 9.591438 14.5802555 -2.2358077 -11.287368 6.3743796 -0.763607 -5.5818424 8.5563 0.92580235 4.530471 9.619173 -2.8874407 5.8117743 -0.011330865 8.521444 -0.35342214 2.1473844 -2.4156065 2.5688274 12.847462 4.121558 -7.400727 -6.6164074 1.3133788 1.0812356 -7.548245 -0.06314621 6.7935486 3.799792 -4.0278788 -2.0445924 4.2065754 6.8152604 3.6166232 11.638558 0.8046281 -2.6639054 3.2100396 6.588101 6.583317 3.8765557 6.3021474 2.023715 -0.5104271 1.8933996 2.4470778 0.6226298 3.3856559 -5.506764 0.905263 -5.0879383 4.129231 -2.2871294 -1.4989953 3.3146336 6.486434 -9.200697 4.1383834 -4.260524 -0.93860424 -5.6934347 7.4449105 -4.566849 -3.2526808 8.896008 -5.228056 5.12661 -15.394582 3.867298 -7.8577533 0.91535264 -3.9128613 6.3481636 3.7857053 1.8467255 -0.65625286 -3.9034595 2.4966924 -2.1246316 8.149155 -2.999123 -7.5107894 -6.96289 -3.5250547 -2.5899262 1.3787787 -4.069267 1.9470521 5.3065424 -3.007987 -0.8225923 -4.851728 10.27568 8.89512 1.3857157 -0.43167174 3.1572006 3.2410927 -6.24395 9.984085 -3.6666799 -8.978612 -5.0415926 4.0101147 -6.523003 -3.3790543 -3.743664 2.3310313 2.9632175 8.883342 -3.7517483 8.082555 -3.2458649 -5.0668583 -1.6014376 -0.07233882 2.1356301 0.62574846 13.244009 -1.451468 0.73114836 6.3399343 -5.015827 -7.9728394 5.807442 -3.2050736 1.084227 8.208984 5.13449 0.18228507 -2.3435078 8.45942 7.9420195 5.4979887 1.2581612 5.017763 -1.4761006 2.602829 -2.1628957 2.4207823 1.7261941 3.634138 2.6190042	12,20-DiHETE is a DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12,20-DiHETE(1-).
25200860	0.78192765 6.4831853 2.264718 -0.675009 -0.12897143 -11.786135 1.3625941 1.0135851 6.2296104 2.5339901 0.94320375 -3.5127175 -5.984542 5.3311577 1.7340792 -0.9481199 2.650434 -3.6911523 -12.38604 5.8812246 -5.186362 -8.813559 -5.8212605 -2.0825546 -6.497511 2.298836 1.2760483 2.5607522 0.74568456 -2.9094627 -0.5498027 -0.62016934 1.8356717 4.783417 10.081439 0.6018133 -0.6086441 4.615651 0.5199667 0.7207097 -7.479778 0.7139346 -1.9578115 -0.96849656 -3.0741038 2.2527976 1.1126714 2.3272164 -2.1066716 8.238074 6.510218 -1.619774 5.8102865 0.12494493 8.882829 -0.19208413 -1.857933 3.6742694 -3.6302624 -1.7141943 4.028795 -4.531058 1.2570262 3.0142915 -2.2550902 0.9490695 1.9184359 2.5313165 -0.8240026 -4.8911643 0.74614894 3.122968 -5.8001175 1.6392179 0.40282893 -2.4551086 -8.801341 5.118139 0.17921947 0.7213369 -3.1373718 -6.119823 -2.92858 0.14918101 0.91252905 -0.5927615 6.576756 1.9583017 3.8818917 -0.942255 -0.59041154 -1.5121199 -0.18868412 0.27160037 -1.6276547 -0.43123606 7.1021786 1.5101466 1.1366669 -1.9190199 5.5968513 0.85415477 -7.1742005 -1.0091633 3.5172546 0.033753023 -0.3081654 1.1809824 2.781129 1.9988419 -5.8291264 1.4425994 2.5107212 -0.29273266 8.297463 -3.5612757 -1.3253073 1.2276865 5.874036 3.2484083 6.3654838 -0.0030373484 -9.196922 -1.4068418 1.7634752 -8.590089 7.7256174 5.4239335 -6.059964 5.099194 0.35954306 2.7295208 -5.669986 5.936696 11.434783 2.3107526 5.5249443 -3.194944 7.9300056 6.2898474 -2.323344 0.5940326 1.3833578 1.7361704 10.921924 -3.3414738 -3.2400596 8.260389 -5.82291 1.3953124 6.3344555 2.3002634 -6.741971 -0.12707013 0.6554496 3.189567 10.215906 4.8261228 8.825624 -2.6920383 -7.603425 2.8132517 -4.7283764 -0.44499755 2.3115447 -2.960374 13.428955 2.5417964 -6.787984 -0.6051569 5.357536 7.0967984 4.1944256 -1.389815 -0.53663695 0.45999175 5.568667 5.390899 1.723841 0.39397484 -5.556826 1.0406895 -5.3409486 -1.036169 -0.27162397 -3.2494779 3.2395852 -4.043138 1.26964 -0.8414044 3.4898598 4.863318 2.2432237 2.3813615 -1.5971607 3.3456826 1.9681238 0.769211 -1.8211229 -0.18781805 -0.99085593 -1.1985356 4.117661 6.592934 3.1201472 1.6977015 -0.7334173 1.698738 3.3031957 6.2247224 1.3281882 -0.33576965 -4.2188253 -0.19514528 -2.9706397 2.3314595 -0.9769975 1.6866453 4.48341 -2.6290271 -1.9071133 -3.1729841 -0.4188818 4.8170085 -1.0010958 -7.1694818 -3.289809 0.29926515 2.1003127 -0.16975418 0.4943619 2.3282635 0.89304185 2.3211107 -1.4306132 -0.56749177 6.6086636 -1.7868513 -3.9889314 -2.4140618 -1.6301713 -0.9661823 -1.4540788 -1.0990033 6.3186717 1.023233 -0.83716416 -1.802841 0.4692968 -2.084365 1.7715361 0.6966522 -2.7630045 3.474589 3.9384437 5.075755 -0.76033485 -7.435966 -2.4990451 2.6444945 -3.1967132 -1.3430182 1.969592 0.076123685 1.9363931 -1.274237 2.9835346 0.99780625 3.8513052 -0.9181022 0.16900675 2.199173 1.7449577 -1.2757545 8.024914 7.339844 0.054175694 -5.8916893 2.889698 3.1523292 3.089491 -3.7722735 -1.3975543 -1.2137386 4.826852 -5.0117416 -1.7373884 -3.9414792 3.4245863 1.4568168 2.1183038 -2.4561794 7.983766 -1.3185706 1.220157 -6.435494 -2.0110245 -0.71789294 5.176512 2.1629217	1D-myo-inositol 5-phosphate(2-) is a myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 5-phosphate.
4060556	2.178406 2.5843432 1.6678617 -6.7042017 1.4393649 -4.0822926 -1.8719375 5.55532 -4.6275134 2.9425125 4.129909 -5.8983107 1.4470637 -4.7685704 -2.1750956 -5.078714 -1.2001467 3.188975 -6.2890773 0.25889733 -5.8066363 -4.952033 -1.0744399 -10.921071 -1.2420402 6.695591 2.6842964 5.3592005 -4.559375 -6.0198393 -0.57915866 -5.408609 0.045171697 5.6134744 4.0301456 4.766276 -2.8643768 11.47003 -1.0751543 8.465122 -3.29218 -6.638414 0.29464376 -1.112013 -8.1471815 0.46049917 -1.8110331 1.8445816 -1.300362 4.830749 6.1756864 2.9437723 4.8513064 5.56386 4.171866 -4.7613907 3.0432124 -1.673501 0.11499345 -2.3601444 -0.6987006 -6.8720965 1.6967494 7.865101 3.8732867 0.75128305 0.26114142 -1.0768639 2.6227872 -1.2226895 0.50361365 -0.3975157 -4.738761 3.5706716 -2.8307009 -0.53501767 -1.1268157 2.2673817 0.3336912 1.1285344 -5.5935144 -4.091778 -1.0458869 5.2029448 2.507162 -0.91161036 1.0020398 3.4920428 7.089389 -3.4396055 1.3458971 5.831909 3.1023223 1.1223888 0.3416926 -0.40311015 1.8839293 -0.90550244 3.0108583 4.7387466 4.090944 3.293607 -4.1479635 -1.0318379 -6.509992 3.1194575 0.6368745 -0.3568782 2.1672094 7.0916467 -4.454327 3.7268033 -6.2420783 -0.63146424 1.4844882 -1.0715644 0.43492526 2.5935557 3.3775723 6.9622564 8.857491 1.2613918 -5.089721 -1.251386 2.3150449 -9.893059 5.5811443 7.6643667 1.4773619 4.8745713 9.115678 -4.801559 -3.2654169 3.7973857 5.1085396 -1.576798 3.1708302 1.4091104 11.986069 -0.33109146 -4.022844 0.23349755 0.5473211 5.258847 8.320158 -11.347073 -3.215019 7.9255586 -5.495976 1.4132712 2.7127335 -0.15714161 -4.8829856 1.585614 -3.9751189 1.8928787 6.1833186 7.2560816 10.405467 -0.89930475 -9.542144 1.7033489 -4.7074275 -6.1819267 5.7287636 -1.8908128 4.687716 6.960363 -5.1624675 5.1354566 1.9792141 5.8224797 -0.23821795 1.4807817 -1.1465175 -1.0980651 9.918372 5.1046276 -8.887712 -10.524551 3.3592186 0.8431567 -3.872645 2.515426 5.7603993 3.2850332 -2.505296 1.1486975 3.2607367 7.3880696 3.330752 9.612815 -2.2084422 -0.4387517 -2.578817 0.92027986 1.4318303 5.8996863 3.6062772 -0.110936776 -6.5860796 -1.4808547 2.886216 4.4058166 -0.5945478 -5.8608723 1.7041699 1.8519895 0.6661157 2.0091727 -3.1120522 -0.63647157 3.7450588 -6.4892426 1.9685441 -0.89985967 -7.5921855 -2.753097 5.387952 -1.5472491 -1.7914242 5.2800107 -4.861908 4.0628786 -12.862959 1.5177953 -2.2213964 1.2198784 -6.3735976 4.351062 -1.0664098 1.1364462 -6.2551594 -4.340128 1.4369704 1.2452432 8.384924 -0.11932202 -2.1196241 1.825182 1.2846472 -1.8237368 1.5236323 -1.6512467 2.8692818 0.71115535 2.4192228 -1.1627032 -3.6194482 4.8764234 6.6038256 -0.19328222 -1.3700459 1.6310214 -0.2961768 -2.065542 6.0160546 -5.126162 -4.1470366 -4.6464376 2.1104288 -5.872698 -0.4776238 -2.9460895 3.3984544 0.48479757 0.25213847 -3.7634416 6.7412176 -2.9855785 -4.406093 -1.8067832 4.0498314 3.9539278 1.3187351 5.4586926 -2.7087474 -2.7855818 3.1966772 -3.0313504 -4.9231443 -0.42233384 -1.7866005 -2.5401127 7.0920234 2.489981 1.7461972 -0.32209185 4.97943 2.2754738 9.558294 1.2995417 5.132103 0.09087316 1.6774422 -7.072804 4.1545205 0.16614899 4.909701 4.5255394	N-myristoylglycinate is an N-acylglycinate that is the conjugate base of N-myristoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It derives from a tetradecanoate. It is a conjugate base of a N-myristoylglycine.
21144996	2.2353292 7.0701747 2.8261752 -2.5936089 -1.8650502 -7.63718 -1.6661363 3.065057 0.23486039 2.7459905 5.425591 -4.2210393 -1.3684028 0.6020738 -0.51881826 -1.7538549 -0.26793784 -0.020177335 -7.495784 2.965362 -5.558282 -5.8236165 -3.9719682 -3.6235924 -4.7166004 1.9069146 1.1472385 3.503485 -2.8978047 -4.419988 -1.2943723 -2.81922 -0.83438325 2.9501483 4.711909 4.308811 -0.68103814 4.516941 -2.3391252 2.703301 -4.07406 -0.35375193 -1.0721993 -2.7288277 -3.1080546 2.8082511 1.9325445 0.9493855 -2.5893831 1.5375844 6.3789797 -0.011596242 2.6651752 2.0837553 4.5145345 -0.99468535 1.0008062 0.44612065 -2.9673564 -2.4390125 0.7513413 -4.1152215 2.6078715 4.0119715 -0.17174354 0.89135396 3.2073371 -0.028112799 1.0060453 0.45906162 1.0921867 4.1371756 -3.573876 0.7474153 -1.9411304 -0.3181196 -4.2891116 1.4297764 0.5829818 1.8651813 -2.414225 -4.202785 -0.80069846 0.103180245 0.7681096 -2.6662169 4.886814 3.9108548 5.3054914 0.12889728 -0.540184 -1.3784394 1.002564 0.26955035 -1.0778482 3.658605 3.8977094 -0.31776643 -0.07947033 0.70975196 4.368714 1.7007335 -3.9135017 -3.5285168 -2.1683 -3.2526755 -2.4287324 1.2813987 1.6193148 3.2591808 -2.745341 -3.5291247 -2.1613457 0.21195455 5.0025697 0.20061225 -2.337943 -0.2512801 2.8945897 2.2901852 4.1301923 0.83560586 -7.9181423 0.029405117 1.3450972 -3.8160682 5.271773 6.71209 -0.47169214 2.9832673 3.1267102 1.7299583 -4.6241627 3.3853931 5.8753066 0.044441186 2.4739215 -0.07690665 8.203346 0.828724 -1.2306567 -0.7059494 -0.8174996 3.76007 6.695133 -7.1585684 -0.08652088 5.4515157 -1.7175517 1.2892792 2.2957697 1.6513829 -6.0924892 -1.262846 1.5724783 2.4445024 5.200985 5.2200847 4.955764 -0.92004204 -4.2242184 1.7666911 -2.9932942 -3.2606838 1.4283048 -2.3240352 6.3649526 0.29629275 -4.6117616 1.9687325 1.5758274 5.1284356 2.6389542 -2.447418 -2.5373778 -0.84209037 7.698088 5.5552015 0.95087504 -4.6110334 -1.5236444 -0.007824823 -4.5332127 0.69465286 1.1004457 -0.41918677 1.2014829 0.114204615 2.8078425 1.7158111 1.818182 6.162597 1.2961198 -0.94700867 -1.3826559 1.4092993 3.3643458 0.9242078 -2.7937665 -1.074736 -3.8603034 -0.0626507 3.8383343 3.7975426 3.251354 0.59079325 -0.024904609 1.6546072 3.475298 3.5830288 1.9986639 -1.482077 -0.9047088 -0.1456725 -1.1026027 0.9223182 -1.7410381 1.4327266 6.234738 -0.37410784 -1.997514 0.23487446 -1.1876614 3.110006 -5.017199 -2.2515843 -1.3324871 1.6595649 -2.9120476 1.5500865 0.27044958 3.1837456 -1.8673172 0.033668377 1.8962278 -2.764218 3.5002341 -2.1037471 -2.2760565 -2.140982 1.0665954 0.061504714 0.44600263 -2.33395 5.96548 -0.050402135 -2.3091552 0.5422082 0.37350985 1.4416915 3.6306994 0.7878038 0.294162 1.3076427 0.32531893 -0.55800927 0.8670805 -3.70737 -0.62141573 1.1137944 1.448337 -2.8639476 1.1463385 -1.4892374 2.1816397 -0.2811748 1.1811929 -0.43923742 3.0753431 -4.4394827 0.88182825 1.7889019 0.22018504 -1.853765 6.904156 5.926045 -0.14977254 -6.14521 0.41530445 1.5554239 1.2793694 -1.0383881 -2.3010886 -0.11789979 5.10185 -2.474078 -0.66203356 -0.3376875 3.1214757 1.02119 4.7716203 -0.126628 4.5319123 -4.2007184 0.44750112 -3.978839 -2.9207075 1.9651016 3.9293795 3.5790424	D-ribulose 5-phosphate(2-) is an organophosphate oxoanion that is the dianion resulting from the removal of two protons from the phosphate group of D-ribulose 5-phosphate. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate base of a D-ribulose 5-phosphate.
44176383	2.9637861 12.775351 6.5193586 -10.336126 2.4805994 -23.539515 -3.385408 7.338831 1.1688128 8.718253 7.3287473 -18.300186 -5.460372 3.0560596 1.478822 -7.507449 2.0841835 1.7712388 -33.11246 8.058083 -11.976596 -16.38719 -7.9254932 -22.653236 -12.234552 13.431533 2.6093545 17.240057 -6.818709 -12.977292 3.2078469 -8.208827 0.3801112 15.702342 25.455267 7.7493734 -11.080732 26.365654 -2.1465304 10.270376 -12.647062 -10.483926 -2.839517 -2.0120397 -16.31689 1.3496231 -4.5314546 10.201652 -2.1144197 26.14262 15.656051 3.3853295 15.064467 8.280101 18.37515 -10.2124405 -0.19497591 5.563862 -1.4883518 -5.637017 -0.40091845 -22.361593 1.8455904 23.516895 4.6761007 1.1298718 2.0112627 1.3350735 3.4093509 -10.853526 0.7569159 0.8916203 -13.585492 12.152717 -2.3536932 -3.1213262 -14.278641 19.246601 0.69767076 3.8771198 -16.574045 -7.275482 -2.1929264 13.506359 6.6347256 -3.1616433 13.182551 6.100518 23.676878 -11.808551 3.5656366 7.0350857 8.112685 -0.7157818 0.6005931 -4.346051 8.195486 3.2282548 7.4356146 7.500941 14.447029 6.864558 -18.206482 -1.7259574 -4.3541446 11.242776 1.4262468 5.213223 6.174344 15.897718 -11.92627 11.572074 -8.5211735 -4.949209 13.487134 -8.979879 -7.184135 10.318252 18.566593 19.737179 24.769941 8.153872 -18.366255 -3.5710545 9.101066 -36.424133 22.343157 22.923271 -9.813201 15.087263 16.764864 -6.796685 -14.677077 17.446522 27.849453 -0.6540588 11.054085 1.8739084 29.848978 9.295055 -16.561445 2.2057161 4.5865254 9.590744 32.58751 -26.613161 -13.545101 26.127554 -20.828379 4.146528 10.511195 2.2998567 -18.781897 7.8812804 -7.042278 10.314465 21.623264 22.02064 35.15005 -4.5765047 -28.098839 5.6624646 -13.360545 -11.747449 14.802738 -0.34502897 31.152779 18.924171 -13.754108 10.451102 11.190758 22.633152 3.8573267 0.23406671 -6.3332057 1.0340632 28.768358 16.938112 -20.022774 -19.533463 -7.007578 4.142794 -15.109912 2.1882114 12.19384 3.1010077 0.5185088 -6.5697613 10.423365 12.145971 7.720728 23.300938 -2.9424224 3.4746017 1.0307442 9.177528 3.3606017 10.525651 8.491482 4.201376 -7.4038186 -1.0567671 9.292243 14.312956 7.598402 -12.084764 -1.6672239 0.24219804 1.2653271 7.62326 -3.1005907 -2.8199732 1.2632387 -16.084047 -3.8257365 5.0087857 -10.907546 -2.5765903 16.735107 -11.540198 -7.459931 6.932334 -7.0805955 13.901524 -29.60691 -4.527016 -16.675707 1.8229365 -5.34789 14.039106 2.2872288 4.7879534 -4.451853 -4.3988724 0.17819217 1.1047584 25.597914 -0.65155697 -17.198322 -5.0742216 -6.4048495 -6.9701037 3.6165798 -4.249252 11.943112 8.068317 3.3090286 -9.855064 -8.632534 9.6708765 11.818055 1.5857737 -7.1406 9.211098 8.395128 3.1595745 8.45407 -21.81333 -15.949067 -1.972407 -3.158661 -11.783788 0.2508864 -6.5604143 9.641091 -1.8407493 8.314712 -6.205778 18.506596 -5.214505 -5.7745533 -6.271441 0.7785127 3.4317906 13.854496 27.759113 -6.162567 -10.950802 16.440145 -2.046618 -7.060957 -3.6216013 -3.6377394 -2.735721 20.813791 0.40928328 -2.917236 -6.8511276 19.181236 12.55165 13.881807 -0.020700559 22.902538 -2.9588149 7.988959 -21.540663 5.9739943 -3.621154 11.325296 10.766015	Alpha,alpha'-trehalose 6-mycolate is a trehalose monomycolate comprising alpha,alpha'-trehalose having the mycolate group attached to the 6-position. It is a trehalose monomycolate and a monoacyl alpha,alpha-trehalose.
139600872	6.619554 10.0001 -1.160886 -0.9857609 1.07604 -8.112715 -0.37455612 8.670167 6.918882 2.402186 6.9482193 -6.2872567 -1.9971554 10.185753 0.07150038 -4.2710476 3.624661 0.679958 -13.294343 6.8523345 -7.522208 -8.08187 -8.92016 -2.804043 -7.5078154 0.4911838 -1.2569294 8.127744 -3.1731188 -7.0062304 -1.0931509 -0.23253532 2.3907452 5.076954 8.996652 3.1618047 2.815492 5.849085 -3.5899117 -1.5450573 -3.7932887 3.2456772 1.6349106 -5.0470014 -5.372969 2.2035553 4.766882 -1.2354504 0.18011929 -1.5744164 9.903469 -3.881596 4.405471 4.6816187 5.389661 -4.10915 -1.3320152 -4.8606095 -7.124848 -2.1842752 2.5504096 -1.951349 2.3448186 4.3178616 -1.433289 1.6732954 1.5714344 2.9161038 4.480796 -1.826374 1.3105289 2.4938061 -6.8357835 0.8334122 -0.4385623 -1.6025897 -8.08142 5.5476975 5.012944 3.3979897 -2.6498337 -7.1706576 1.6222478 1.7234102 -2.769623 -2.1893654 8.581256 3.4213073 7.1858544 -5.23534 -2.2125998 0.7106719 1.6624295 -0.17440507 -6.064498 3.3296304 6.094308 -1.4139247 2.4246075 0.30549532 2.0354457 0.05066389 -9.002011 -1.032998 2.0092885 -1.4900507 1.33658 -4.9983234 1.7683104 8.439626 -6.801172 -2.2374856 -0.43898153 0.34239292 9.822996 0.016249388 0.41213164 -3.4011338 6.431439 4.0612054 8.334862 -0.5789133 -13.759449 -1.6520891 5.8576255 -10.540034 11.608184 5.957819 1.4315797 8.502533 5.1779613 0.93107224 -10.507296 6.9939737 12.711331 1.9060194 10.758359 1.8482217 8.6833935 9.012468 2.1258032 -2.7356374 -1.5550125 5.406588 11.182193 -5.0119233 -0.5570195 13.110771 -6.4462075 0.36781085 5.9202957 2.7831225 -14.127457 -2.8941224 -0.11025237 2.1710393 8.481024 7.754344 5.244527 -3.705828 -4.9039145 1.32993 -13.720421 -2.8694649 2.004807 -8.264125 11.683493 3.690573 -8.202464 -2.2470984 3.4477727 3.7095423 6.7003064 -4.605392 -1.327418 -3.8728585 8.271897 4.991498 6.6156573 2.781852 -2.0096216 2.744193 -3.1759398 -1.9975027 2.877746 -3.0364866 0.2373008 -0.3426527 1.440853 -1.2856555 5.170391 6.1698456 1.3240333 -1.07502 -5.461808 2.2953012 1.4456639 -3.7845201 -4.770859 0.7391301 -4.6605015 -5.924714 4.5204716 7.718451 4.9081087 4.9115133 1.0376433 -2.6553526 5.4348226 6.8067164 1.889618 0.2895674 -2.1556044 2.9536467 -1.7822833 1.198261 1.4388461 2.780193 3.1943817 -1.2971036 -2.3966384 -7.2289057 -4.704382 0.8562 -4.694362 -7.517455 -1.1067319 -4.008153 -0.46473163 -3.402056 -1.4082277 5.0392423 1.5401984 0.7465838 -2.3709261 -1.8313787 6.415168 -1.5688165 -0.07632853 -2.6678123 2.737627 -5.73336 -4.179622 -3.141896 4.7855206 -1.2215185 2.750894 0.866609 -0.49951547 -0.7528213 4.1018453 3.569889 3.1347988 0.8649031 -1.1309991 5.045403 0.6368661 -8.591866 -2.2817852 -1.539908 -0.5270659 -0.43007076 -2.4181547 0.1638144 -0.45834863 -2.8680143 -0.88437843 -1.2041148 1.1234196 -0.7017003 1.688877 2.601845 3.9951897 -3.1630576 9.021942 2.041423 2.6986353 -7.1206946 -0.35099426 0.98971796 0.94257647 -7.145918 -6.1948314 0.94430804 4.014841 -7.508736 -2.162414 -3.6878283 3.8304935 0.028956994 1.8290999 -1.2490159 9.170845 -5.453503 1.3159611 -5.8275023 -4.4908204 1.8338561 0.8270223 5.350343	DdTDP(3-) is a 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3.
51035374	-1.2446058 7.177257 4.9336944 -0.80784404 1.7371745 -20.472506 0.4321826 0.24081993 10.242898 5.928351 2.380887 -5.756177 -11.436456 6.670701 5.723537 -1.9134105 3.265965 -6.688628 -22.566435 11.569037 -9.889793 -14.033645 -13.384612 -4.6834598 -8.437819 5.959858 1.8344921 6.15221 2.5776412 -4.3571167 2.9150205 -3.5285065 1.737511 9.940618 20.448599 -2.6510658 -5.788475 10.7798195 1.6502188 -2.2630696 -12.657326 -1.8670108 -2.7085354 2.054942 -2.4877212 0.8516012 0.44197172 6.7707553 -1.7777889 22.949316 10.22418 -5.9135733 12.682701 0.76443386 15.721382 -1.1331923 -5.642043 8.655481 -6.5128503 -0.5354704 4.8365226 -7.1455445 -0.72730714 7.341178 -6.806281 -1.6186751 2.3325891 4.5100994 -0.29290795 -8.052845 -0.73178464 4.7271767 -9.3049965 3.3989418 0.15282051 -6.4477763 -18.672472 11.798532 -0.74006325 4.63245 -10.209245 -7.8695455 -3.6753533 4.7179575 4.3559976 -4.62566 11.831728 2.1502984 7.186986 -1.4678847 1.4626781 1.2389712 -1.7306037 1.4823498 -5.707104 -5.318814 6.255142 3.0741367 0.82888263 -7.214245 9.768502 -0.6190946 -14.473623 -0.5977756 13.319716 3.4266217 0.2781522 -0.9070432 1.4588108 3.5023263 -8.217852 4.9711757 5.6688967 1.058418 19.120934 -11.010073 -3.0739722 3.0482128 14.0439005 6.7912292 12.774001 3.394899 -14.636787 -3.8099644 6.959124 -21.383783 17.747923 7.262224 -13.208051 5.6852603 1.0391462 4.9110084 -11.573202 15.361644 21.171297 5.090609 8.796904 -4.8491774 13.886716 13.493764 -7.677855 -0.9784652 5.888375 5.7934833 21.00948 -3.1890428 -4.8233447 17.08725 -13.36931 2.903823 10.116816 7.760675 -11.120276 -0.017999165 0.39980686 6.619241 20.762238 9.375619 17.567326 -3.432403 -18.340347 1.4508321 -7.8826485 0.5301779 5.8362646 -4.9723406 26.593365 7.31872 -13.733866 1.2732866 7.564155 11.548359 6.8352785 -4.417327 -1.8819125 0.43046573 11.180835 11.3248825 -0.5136648 -2.9801552 -10.66135 4.6133995 -8.425299 -1.1776965 0.7083394 -6.795663 3.239666 -10.105305 6.5916786 0.8054788 5.5838203 8.472831 -0.0047951713 8.024172 -3.668616 8.619448 0.08934724 0.36494705 3.948616 5.459969 0.050513774 -0.6613967 6.8105803 12.8255625 6.5665855 -0.6775129 -2.1818783 1.3797708 -1.0179179 9.790722 1.6108869 -3.1537318 -8.557949 -4.9833784 -7.0765114 7.725256 -0.6837453 0.56381524 4.0434756 -8.256284 -2.3341475 -1.9936154 2.2829978 9.717785 -3.5413337 -12.36451 -13.023559 0.56622446 2.1506052 6.847906 -0.66052985 2.135823 3.4312923 4.8548326 -0.31603488 0.1263152 12.201213 -0.5586781 -11.164831 -3.1184597 -2.3418016 -2.7236502 -1.6024644 -2.460229 7.297535 0.71981484 -2.7331529 -5.899682 -5.2529964 -2.229806 3.7821383 2.097753 -6.028021 8.45383 9.580822 9.807328 -0.90077543 -21.282957 -3.2320862 6.599977 -6.7531133 -3.684733 3.1771693 -3.5837135 2.8412275 -4.0752244 7.4738035 5.4429297 11.863669 1.2343811 -0.40212917 0.835088 0.102591775 -1.3096676 16.56816 10.754919 0.8725061 -8.579514 5.314757 5.140298 2.7869349 -5.0405374 -0.23894714 0.51091063 11.125469 -11.655463 -8.475752 -4.5243945 12.973871 4.4535575 3.0773046 -7.582141 17.313047 -2.6872299 2.8103602 -16.876764 -2.5002499 -6.462811 8.500007 2.908503	Ribostamycin(4+) is an organic cation obtained by protonation of the four amino groups of ribostamycin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ribostamycin.
56927946	2.019021 12.772465 -1.3514919 0.19429258 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.1632504 -1.4463974 8.283775 -3.954971 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.23046352 0.56789696 11.106557 -1.149998 -9.79653 0.9144007 0.09155733 4.3725133 10.16078 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.2708054 -7.192963 7.4517517 -0.6143664 -5.441687 -8.453939 0.44670984 3.0947394 2.901356 1.8177154 10.656998 11.937617 -5.9115057 8.207666 5.5997005 13.434579 -4.314085 -3.7763216 1.6529613 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345246 -7.681913 1.3579868 3.1771579 5.7772512 4.289208 -4.4033155 2.528491 5.2505207 -15.9984255 4.684647 0.027327873 -3.438791 -17.946089 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.67684126 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266252 -7.5735707 -4.0899396 0.6237541 3.209674 3.8472776 -6.529189 1.1578183 11.2432 -0.98329616 3.5201836 -3.4261844 7.316536 -0.12136403 -15.222926 -2.2077396 8.383243 0.620249 0.33759654 -3.7048247 1.6853305 11.59018 -11.015002 0.004165292 -0.32652542 -0.6714848 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247674 1.6651239 -17.784557 -3.59757 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382515 -3.124492 -0.6418754 7.169016 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.4772359 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.06005 18.599466 12.437425 15.670935 -8.317469 -14.6803055 0.4666344 -19.62099 -1.4605253 4.223057 -8.199455 26.22429 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.637177 -3.416767 -2.2293193 -3.6318758 17.269793 11.666148 3.021977 3.7494192 -6.4596667 1.2549268 -7.2913675 0.059792753 5.391254 -4.0951295 0.4082603 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.27587676 -2.291675 7.4874024 2.3561697 -3.269318 -3.4124923 1.8994939 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.4483475 -3.676113 4.4525185 9.472942 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.271588 -0.35289538 4.471838 4.692589 -4.686394 -4.7302337 -6.79699 -4.77589 5.9296966 -7.0879035 -10.697962 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619514 1.43402 -5.079497 -0.43239042 10.187219 -1.5235755 -8.505731 -6.493557 0.6569245 -4.349855 -4.761295 -3.187523 8.079545 -1.4771035 2.6313143 -4.862308 -2.1288443 -2.8545616 6.3044815 5.7075343 -0.30734533 3.9010663 2.070258 8.912885 0.2888652 -15.343436 -4.7179112 1.8351626 -5.396956 -3.8540626 -3.4180155 0.12635304 0.55429566 -3.5723767 5.130042 1.724007 5.4122224 -2.1647801 2.564043 2.2601922 4.5755424 -4.2378845 14.882624 8.819304 -0.29899123 -9.351723 3.0011098 4.410816 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401822 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.4084225 0.9861125 -13.73152 -5.4843464 0.062200963 4.743956 6.2083545	DTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose is a dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-).
22253	-0.5197082 4.4133615 2.1828573 -2.8643596 -2.5706139 -5.6769195 -1.5344275 0.7304663 -0.7482363 1.6299963 2.9694793 -3.9760685 -1.2525712 0.04483524 -0.70268583 0.04444556 0.11639485 -0.6659421 -6.388531 2.4698164 -3.1530945 -4.179238 -1.9951608 -3.4037316 -2.0320847 1.2569556 1.662307 2.7441046 -1.4000679 -3.3074868 0.19609 -2.8584762 -0.9049866 2.2031915 3.202577 3.6180615 -1.8071469 3.3953955 -1.6298132 2.8498082 -2.2841065 -0.69625074 -0.37694085 -1.210513 -1.8332851 1.3551865 0.03308536 2.3920896 -1.6588311 3.993555 2.9333441 0.78732204 1.1836231 1.0232823 2.1520882 0.075667605 1.3793871 1.8343104 -0.76623875 -1.5934515 -0.49144673 -3.2158322 2.4442887 3.2325387 -1.3790014 0.2928063 2.5882924 0.7289223 -0.879679 1.02746 0.7359902 3.3822846 -1.4788905 0.48066616 -1.8165382 -0.8802546 -1.9947264 1.5559229 0.08926728 1.4416671 -2.782782 -2.5449996 -0.23635198 1.4046595 1.9556664 -2.5217423 2.7458837 2.485328 4.623731 0.1027285 0.23001578 -1.7893432 -0.023335509 1.4435998 1.1693939 2.835965 0.4960164 0.81431556 -1.9298544 0.26191393 2.6369953 0.30335462 -3.2550793 -3.2402906 0.018557848 -2.0423744 -2.9876027 3.491905 0.0947852 1.4417738 -1.0270658 -2.4495041 -1.5744711 -0.8028406 2.849631 -1.6268376 -2.0994425 2.0084062 1.4364936 2.5749986 1.3066466 1.7169498 -4.2472773 -0.30508873 0.16745915 -1.7777007 3.1032887 4.7991405 -1.3525641 1.1988225 2.133239 1.8467789 -3.4219513 2.5952835 4.485626 -0.21439175 -0.30352423 0.28680718 7.151245 0.37159032 -2.6385877 -0.17651889 0.38334376 2.8819234 5.228713 -5.814809 -1.3567023 2.806491 -1.0753883 1.2489341 0.9222359 0.76285505 -4.3202243 0.6387801 1.200593 1.3908542 4.2894645 3.1491075 4.0415554 -0.9086746 -3.5593333 0.3022908 -1.1538159 -2.5990565 0.5640796 -0.46608883 5.7732663 -0.038410306 -1.7445858 2.1550617 -0.027926162 3.3575795 1.9558166 -1.5033793 -2.2555723 0.4054238 5.8688574 5.458996 -2.4942706 -4.0330863 -1.1701984 -1.2278204 -4.0875635 1.979727 1.5531536 -0.22598583 0.6515168 0.35014027 2.0745401 1.4836339 2.0200703 3.780676 0.6778245 -0.79614717 0.44645762 1.8883742 2.632281 1.3922527 -0.44599107 -0.5783045 -0.46152258 0.88547385 2.3646414 2.109116 2.4733312 -0.858619 -0.4726926 0.686357 1.4786358 1.7750363 2.6368039 -0.51288974 -0.35236788 -0.15086025 -0.0795843 1.452278 -2.4575095 0.3597348 3.5360847 -1.459998 -0.7524127 1.375977 -0.23551267 3.0756445 -4.221392 -0.33478838 -1.6122835 2.5677738 -2.3421934 2.043086 1.0058886 1.2564757 -1.6992996 0.1002548 1.5155071 -2.04315 1.3774235 -0.21106781 -3.1499774 -1.8716896 -0.2908622 -0.47314164 0.4157736 -0.6781881 4.0683637 -0.018057674 -2.236958 -0.28906497 -1.1502993 1.4937785 3.5021641 1.2898964 -0.5931734 1.7737676 0.7700031 -1.9224119 1.205463 -2.143947 -0.62800515 1.5900167 0.21193807 -3.5681744 0.5900445 -0.5627458 0.636872 0.6062603 2.127319 0.053121343 2.726914 -3.6486957 0.80102235 0.41890407 -2.3371375 -0.109536804 5.208071 4.9149017 -1.022999 -3.156949 0.17343718 0.47017604 -1.0983866 1.121135 0.09254658 0.1879536 4.385193 -1.3582332 -1.546684 0.955718 3.7458088 1.4899799 2.868871 -0.9660641 4.6675262 -3.3648179 -0.502422 -4.8299828 -1.2174622 0.21690747 3.2183096 2.3850954	L-xylulose is a xylulose. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an enantiomer of a D-xylulose.
46936613	-1.972816 2.5687554 -2.0945687 -4.1772337 3.4719255 -5.8206754 -3.0622303 3.5848255 -2.9583855 1.206377 3.40362 -9.290314 2.1645591 6.740278 0.28999066 -3.3970714 -2.7117972 -0.32946774 -12.461248 3.9521573 -5.2040114 -5.3197274 -3.6899495 -4.567906 -3.6880698 3.763758 -1.0381241 5.254992 -2.8758988 -7.016273 0.21584673 -2.4046493 2.421225 3.7643015 3.4888856 3.8594377 -1.101275 6.5242715 2.299474 4.5144806 -2.657845 -1.70705 -3.611197 -1.6882734 -8.064594 0.4370122 2.5688906 -0.2639253 -0.4676629 2.2457328 3.3093896 -1.070493 2.3387337 1.3797778 4.0615773 -2.3229525 2.0150003 -2.0578296 -2.8274772 -3.9384353 -2.8199513 -4.352704 5.4649334 5.221273 -4.0867796 4.6721807 1.0317802 1.5452063 0.0020224545 -0.25440153 0.37652794 4.1914186 -5.9150085 -0.7597777 -2.220611 1.7757671 -4.7013164 0.8289069 1.9491137 8.168802 -2.8983054 -1.0335962 0.12942341 4.986972 1.2638549 -1.7303712 3.6766407 2.0203032 3.9508014 0.40891805 -4.918756 -0.21847089 1.0865234 -0.13599348 -1.5024018 2.6794353 0.81029534 0.78878075 -2.8622408 0.9892754 2.3449645 0.9381738 -2.2817366 -2.5934882 -2.0002124 -2.0213878 1.5452218 -2.112479 0.6603148 4.2235117 -3.0920007 -3.6875386 -6.8961515 -1.0558823 4.575657 1.0535246 5.6792393 3.7210953 3.7636669 5.371558 4.012869 -0.7657377 -6.799639 0.80078787 1.8355589 -8.721155 9.667036 8.218609 0.5592751 1.5552521 8.091381 -1.1758693 -5.373341 2.7618093 6.4842305 2.1523426 -0.75604576 -1.1032602 11.448304 2.1764667 -2.0662825 0.36161533 2.9134812 4.7946253 8.293988 -7.9633517 -0.52958065 4.435518 -7.7060595 1.6952177 3.748608 -0.5477779 -12.7196045 0.75665605 -2.076195 1.4706385 5.415533 4.0318394 6.185293 -3.3754816 -3.1852298 4.734869 -2.7909703 -6.977464 3.3313763 -6.9877243 6.499067 5.4847364 0.46344772 1.3717823 -0.8533705 4.0407567 3.8010263 0.70952564 1.4087696 -2.4683852 10.153266 2.6247077 -5.4151864 -8.0393 5.056247 -2.1598096 -4.1854405 -4.980657 9.085257 0.06678927 -7.28301 2.3246255 2.1381738 2.5412972 12.703791 7.397634 -0.18291381 -5.882349 -2.8555002 0.37559357 -1.0867531 1.7622683 2.1155763 -2.7970624 -2.1272337 -3.9530983 2.0263643 0.2585536 0.5291162 1.598367 2.3316329 0.028601713 6.6382184 3.6598353 1.0306845 3.9295385 1.1301644 1.5306765 2.3976789 3.468409 -2.3477824 4.581125 3.5033593 -1.0670499 -0.23189828 -2.7208447 -5.2276287 0.33806235 -9.113772 -1.3616374 -1.9940965 -3.2361548 -2.0842261 0.45157003 0.79975486 5.158637 -3.900371 -4.6327543 3.9978044 2.5894973 4.6746736 -0.12439 0.34138066 0.8003338 1.2885699 -0.7246884 -0.8478281 -0.8817308 1.7001945 -3.2997851 0.07070895 0.40507564 -1.7868265 0.72834986 3.7606876 4.699824 0.7746842 4.084463 -2.77648 2.463476 4.698544 -5.6436014 0.08942793 -2.6495578 0.93868476 -4.972534 -2.9675508 -0.6088517 1.9473819 2.8424919 2.8939035 -0.03054674 4.0679846 -0.15053281 -3.5271704 0.53670436 3.6084783 5.3521433 6.6457343 -3.3203688 1.5049646 1.2739064 -2.1227586 -4.548631 -3.553096 -3.9909945 -1.8487846 2.7276042 5.4567986 -2.6747217 2.739789 -0.29662138 2.427318 -3.4541693 7.8112125 1.3075658 3.7437532 -5.3259907 -0.44656605 -6.063756 -1.172278 3.859459 2.8886762 3.1529865	Diphthamide is a quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is a tautomer of a diphthamide zwitterion.
9543699	4.7424946 10.345865 4.796553 -12.526805 -0.08451086 -8.799784 -7.7241635 7.1892138 -10.717556 8.500468 13.813624 -11.32362 5.0089607 -3.5849347 -1.4400742 -6.747614 3.1457505 11.233905 -17.430426 0.1346302 -5.5355344 -3.5289624 1.8010821 -19.476492 -5.6044226 10.111694 1.4563115 17.223928 -9.823538 -10.367947 1.6421118 -9.611266 -4.475012 8.849619 16.538393 10.528132 -6.044469 21.05639 -1.9648217 10.926948 -1.4264505 -14.930342 -2.2901273 -5.7931647 -16.523327 1.8337955 -3.1884053 6.530312 -3.2680016 10.7146435 13.221067 7.716734 11.289997 9.295061 6.7836933 -12.056026 0.93730366 -1.0677879 0.02632296 -6.329013 -2.153631 -17.510435 0.37591434 21.784327 8.012735 2.2135305 1.4551752 -2.3718898 9.123964 -7.070046 1.8274487 -1.7738664 -8.8341 8.004787 -4.094607 2.489298 -4.5488553 12.960256 5.1253057 3.637248 -10.56628 -0.954934 1.6091467 14.077091 4.0430846 -0.24333382 3.8348174 4.8821034 21.277533 -13.018372 4.869819 8.483229 11.817357 -2.6717548 -0.64951783 -2.129176 2.9632466 0.32427254 8.534593 9.59467 8.692 5.6269574 -9.322232 -2.1118195 -15.55782 8.7335615 1.7730129 0.9006264 6.6798167 14.681113 -7.724368 6.211656 -16.568165 -5.0206885 0.20284553 1.5551308 -7.826095 9.014725 11.04642 15.46777 21.329266 4.068435 -3.9966724 -0.77100766 10.181414 -29.091928 14.20595 21.492434 -1.1408666 14.8787985 19.06828 -11.976722 -7.5716496 7.575665 14.290883 -5.063083 5.984464 4.327688 22.886961 4.0623507 -10.688754 1.4108145 1.5426275 7.6858306 18.073996 -27.522419 -7.660749 18.215548 -15.435127 1.2265017 2.4989784 -0.5139824 -14.69154 4.6612267 -6.8169675 5.364938 7.707176 17.5281 27.086533 -4.0873384 -20.08371 5.8236523 -7.446834 -12.045106 13.798629 1.3371737 9.407113 16.804974 -9.2607565 13.06478 6.9853926 14.397779 -2.401041 3.9705198 -3.8745284 0.47210205 23.189095 8.38025 -18.711224 -17.75392 1.7351756 2.890904 -8.370995 2.5033312 12.214437 6.936677 -4.370076 0.7653393 8.620897 13.699242 3.0946202 22.745867 -1.9698102 -1.7417227 1.509901 3.9570646 6.696678 10.94764 9.018652 4.3438005 -8.534905 0.29137218 5.8975883 4.8208313 4.4525332 -11.0415 1.4243677 -1.935121 1.8710424 1.0206537 -8.476319 0.86588347 9.925819 -16.69991 2.1847498 -3.3305244 -6.9352026 -6.7319956 15.965509 -6.30733 -6.2690444 14.07735 -10.532685 9.6027975 -31.018852 6.2979846 -10.663372 0.72068244 -10.278454 10.643589 5.3031363 3.93243 -6.8535094 -10.181256 3.4692461 1.6724483 20.613218 -1.9882603 -10.983534 -3.5043945 -2.9881017 -3.5405736 5.3130484 -4.4790373 3.7213507 6.5380816 1.3851006 -2.2833352 -7.1199293 17.218517 12.501328 -0.8906285 -2.6374526 1.8308905 5.555804 -7.3217306 13.665696 -11.27084 -12.032316 -7.429693 4.873688 -10.254345 -2.4405801 -7.240825 9.164748 1.0415615 3.7304363 -8.622323 13.764479 -6.1781116 -8.80829 -5.903439 1.7849013 4.680382 1.2009622 22.513758 -5.677636 -5.3164463 13.272779 -7.445759 -10.452557 3.439644 -6.078773 -1.9856824 14.809649 10.236531 3.1413167 -6.97258 12.008883 11.332081 12.951487 4.099267 11.247438 -1.7559987 8.040346 -9.651581 8.073963 0.09427646 4.8030853 7.5836973	1-palmitoleoyl-2-linoleoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and a palmitoleic acid.
71627291	7.3821096 11.48082 5.474882 -14.006575 3.1477876 -11.365738 -6.4718184 12.676491 -9.195412 8.000537 14.051132 -14.551033 3.1059313 -6.1757326 -3.447645 -9.482916 -1.384059 12.599309 -18.645441 -1.0470538 -11.174877 -6.634796 -0.24307638 -24.014238 -7.1818504 13.884923 0.23037684 17.304476 -12.748203 -11.434563 0.9484731 -10.174991 -3.0957305 10.916672 15.660228 11.439934 -8.5468645 27.26548 -3.9743695 13.1966505 -6.082366 -16.536871 -2.387953 -7.409773 -20.145338 1.10731 -3.297031 6.246603 -3.2036667 10.568303 17.359901 6.8967443 12.695772 11.289494 11.058491 -15.212273 2.4321878 -3.939995 -1.700597 -6.702161 -2.6473758 -21.15454 1.4922755 24.721554 12.182047 2.333691 0.11070919 -3.444759 10.322544 -4.7935247 -0.18699804 -2.0781066 -11.111685 11.6003475 -4.7906404 1.4926281 -5.36141 12.3253765 3.8664942 3.674567 -12.673176 -4.495112 0.16182159 12.287248 3.5640247 -0.15779288 8.809914 8.261702 24.315153 -12.692746 4.9308043 12.120004 12.433862 -3.4211857 -1.1558403 -1.7720252 7.3650837 -1.5700521 12.6728 13.752621 12.13281 9.566892 -10.418866 -1.9279922 -20.146086 8.573801 4.052531 -0.17551719 8.411306 19.103178 -9.898955 8.983127 -16.596375 -2.7376356 4.070315 1.564271 -5.1212826 5.695748 13.277404 16.990139 25.164583 5.639577 -14.686609 -1.3427517 9.540687 -31.292986 16.305616 23.447256 3.5003135 15.201423 22.674465 -13.496566 -8.880174 9.676111 15.87015 -4.3649774 10.897139 5.973273 26.676525 1.3223755 -12.300676 1.6810888 -0.6007049 9.580363 22.663832 -30.97501 -8.276796 23.546556 -16.932404 2.8077695 7.037847 1.1476164 -15.314724 3.3623054 -9.499186 8.288346 12.2599125 22.378609 30.384933 -2.40712 -21.239223 5.8461747 -12.466986 -14.970851 15.386832 0.2595158 12.480839 18.64193 -12.813107 14.841379 10.57941 18.17642 -2.6163526 1.8053725 -5.459555 -2.3669841 28.131208 10.054445 -20.285244 -24.354006 2.0528717 3.7835848 -9.750426 1.9665893 13.0060215 8.496081 -3.4919055 1.6144111 10.940059 16.950687 3.865756 27.680248 -4.0068603 -1.145357 -2.4442282 1.9148401 4.6240544 13.2444315 7.658087 3.508621 -16.414347 -2.3785965 8.329368 8.763504 4.8178263 -12.978069 2.225559 1.3333216 2.281835 4.051649 -9.972536 -2.198908 10.03762 -18.262732 -0.3864383 -2.752706 -11.716593 -3.5906668 20.99265 -5.6671996 -8.002021 11.801543 -12.042773 10.450108 -35.941544 3.443323 -9.92181 0.48867026 -13.289934 13.012664 1.7519836 6.276373 -10.572106 -10.565301 2.7209136 1.3385578 25.256798 -1.7125841 -9.026923 0.48193973 -0.9775628 -5.0217986 6.6531143 -6.6652803 7.677736 6.696982 4.337918 -3.4559655 -6.1717277 15.960891 12.295605 -2.7719495 -2.3170936 1.7287465 3.7978716 -5.2469974 12.18817 -16.245466 -12.950773 -8.415256 4.795371 -10.942626 -0.0521667 -9.344999 12.986915 -1.320458 0.120431766 -12.353187 15.066372 -7.5663714 -10.262656 -6.061661 5.445258 3.5307088 3.6064959 24.495766 -7.387007 -11.98246 14.671281 -7.1133623 -8.214891 -2.8800402 -8.791574 -4.9460497 17.361814 8.084248 4.5777965 -5.8143396 12.02959 10.720299 17.93317 5.732715 12.218607 -1.5743965 9.1742 -12.989293 9.070891 0.49438274 8.26577 11.442536	1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate. It is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) and a 1-oleoyl-2-acyl-sn-glycero-3-phosphate(2-). It is a conjugate base of a 1-oleoyl-2-icosanoyl-sn-glycero-3-phosphate.
50909846	-6.463545 9.885076 4.6466613 -1.5712466 0.42598 -31.067781 4.3878956 -1.9226074 18.76011 7.39223 -0.6018348 -6.9644213 -15.976296 10.466816 8.498302 -3.1050365 9.493296 -15.080324 -38.149 17.509153 -9.9845495 -26.289116 -17.645365 -7.004609 -13.687632 3.5743735 3.9876554 10.280971 3.1252556 -10.760097 4.6531806 -3.418166 4.0617714 14.28234 27.208418 0.48986793 -8.496264 16.393738 3.277177 0.52829754 -16.701145 7.430559 -3.2074504 0.80618 -4.8686633 -1.56983 -1.8212636 10.822623 -1.0021949 34.14468 11.700446 -5.265854 16.914885 1.9536119 25.875767 0.87172705 -6.7539926 17.111427 -6.024548 -2.7758703 7.6739025 -11.07505 2.5163503 8.860531 -10.940836 1.0059371 8.274841 7.287603 -0.64570624 -12.102823 0.95957893 6.7909913 -20.055168 6.7829943 -0.59319854 -11.342425 -29.152706 17.087736 0.24560201 4.93836 -18.42637 -11.083932 -9.129929 5.8243527 9.807637 -5.1476774 13.425949 2.763012 13.076533 -5.0589833 -3.6337411 0.49696532 -0.7446748 7.0542016 -4.3350964 -6.374172 13.691585 4.540176 1.684741 -6.7631774 16.416456 -3.078452 -21.651945 -0.8180364 15.536473 6.4782486 -3.8088658 0.64655143 1.5595883 9.272617 -13.36584 9.874912 4.881831 -2.492953 22.978271 -15.9146385 -5.198134 9.836458 16.11402 12.511413 13.824788 5.7248607 -16.085087 -6.339834 11.585005 -31.397726 28.046938 12.810912 -20.889229 13.3883 0.0065720715 7.3697524 -22.421833 28.349442 33.435356 6.639329 6.8897624 -6.186462 26.194178 22.907612 -12.554721 -1.3110111 4.462684 7.0506425 33.74588 -12.191834 -12.160295 26.204481 -20.997484 2.3467484 12.428964 6.8620048 -15.701507 7.8010454 0.36489522 6.7474174 29.535553 14.983444 31.722193 -8.333869 -30.104 2.326933 -14.197226 -0.6257483 8.986311 -4.057847 43.413 13.963783 -19.501026 -0.623227 13.683191 19.446672 12.168715 -1.3994799 -5.525259 -0.20027758 20.541151 21.558273 -5.6209803 -4.2116385 -17.274681 3.1681538 -16.010408 0.67859536 0.7590005 -6.460124 2.5399466 -11.401854 5.963511 -0.9383421 10.796548 8.628871 5.1050906 10.360199 2.6820693 9.796541 3.3096907 1.5218109 4.0689955 3.9105573 1.0116298 -2.668863 8.746681 22.492588 7.4823074 -0.83604485 -2.8669963 1.6574928 -0.47932374 11.783831 3.1413004 -4.803851 -11.389015 -6.1546693 -8.214787 13.940539 -2.6942375 0.40717393 6.407146 -8.440783 -3.0720763 -0.31432876 -1.6858622 14.988772 -7.0328765 -14.798122 -15.354259 5.8013177 6.592248 8.447843 -0.43333876 4.096897 3.4741158 1.7012293 -3.9407651 2.501959 15.553263 -1.8547372 -22.52417 -10.50507 -4.8372674 -0.71669436 -1.466239 -4.6191244 13.1161 3.8482623 3.80428 -11.09943 -4.4754276 -5.1788235 6.3764334 5.468545 -10.243543 10.873744 9.279454 13.128732 1.000207 -22.436169 -8.982709 7.2775936 -11.722612 -9.047905 2.4773178 -2.7908874 2.8917332 -5.0065017 10.617571 9.62923 17.407316 -3.597841 1.8852723 -1.2792562 2.7054367 2.1312606 23.216887 20.284798 -3.758998 -10.136536 11.647297 11.038399 -1.7377019 -3.888414 5.189356 2.3458703 14.981193 -14.221172 -9.586931 -6.3474493 19.768288 5.4405537 8.648644 -10.998991 27.56997 -4.093241 5.4125423 -25.237759 -4.623622 -6.3489943 12.732215 5.8513165	Beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino tetrasaccharide consisting of N-acetyl-beta-glucosamine at the reducing end with an alpha-fucosyl-(1->2)-alpha-fucosyl group attached at the 3-position and an N-acetyl-beta-glucosaminyl residue attached at the 4-position. It has a role as an epitope.
11249135	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111876 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412875 -3.263135 6.67057 -10.009366 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.1068673 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.2751307 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.50187665 17.737724 0.6898062 -5.2229047 11.170491 -4.5837946 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.128675 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348852 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.8849636 -6.885982 9.922898 4.7550173 -0.08778374 -4.358305 11.021786 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041644 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.766304 4.587366 -12.976498 18.285799 26.465322 6.0833225 7.5749354 -4.065649 17.140242 16.221905 -10.916313 0.7550254 5.9930053 4.4381943 26.932388 -7.2063165 -10.398538 18.721073 -15.5276575 3.4320884 12.275757 4.8924317 -11.533286 3.931127 -0.6784478 8.2719 22.538017 11.843162 23.097425 -5.24226 -21.038948 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892763 -3.8947146 -3.8307428 2.0962124 14.157764 13.696691 -2.9476354 -0.74037 -13.8894005 2.8463154 -12.124666 -0.4190532 1.3232123 -5.320441 5.6249433 -11.059364 3.798687 -1.9376395 7.7425303 6.607508 2.2565203 8.778345 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499933 2.9981654 -2.3677127 -10.282071 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862261 14.385742 -0.65585315 -16.437561 -7.2368507 -5.533235 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.5699902 3.8585749 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.997363 -9.8645935 -7.671033 3.9322753 -0.30997434 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336341 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091653 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-Glc is a linear trisaccharide comprising D-glucose (at the reducing end) having an alpha-D-galactosyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as a carbohydrate allergen.
46843772	0.33432782 10.018974 -5.143649 -4.952066 1.5549178 -8.417479 -14.417616 4.286066 -3.8491256 3.704943 10.144939 -11.13845 -0.9141058 15.901254 4.025587 -3.2827992 7.861713 2.8046644 -12.4204645 8.048083 -7.8486333 0.68139577 -5.1613674 -8.320993 -3.900533 -2.3356316 -0.4710087 13.365538 -4.3138785 -7.4228983 0.8454999 -0.10956657 2.7965815 7.4231515 3.8282695 4.3165293 4.7161336 3.5422888 -0.9175546 -3.1262147 -4.4406323 2.8421848 4.2457433 -3.3674698 -3.2724226 -3.3973408 10.961964 -6.996839 1.8376777 1.642806 9.331585 -1.2137843 5.342789 2.0985508 -4.721061 -0.41236877 -3.5909848 -3.7988608 -9.38735 -3.6353683 3.4587789 -1.0558594 -3.1547823 5.380777 -1.8998308 0.8255278 -1.6359065 2.272891 -2.14538 4.427062 0.023417845 -0.20314178 -3.2457654 -0.2554875 -1.6802094 -2.137383 -5.293583 12.979812 11.659501 11.785084 1.4472315 -5.8591013 1.5082275 7.879464 -1.2513258 -3.4837518 2.6400738 -3.9057472 15.610679 -8.835447 -3.8626873 -8.581184 -0.73980933 0.3288809 -1.403108 6.707608 -2.2457817 -0.7723958 -7.1647763 3.8964782 -3.710879 -7.8117056 -9.85194 0.15330519 5.2067146 2.5028095 1.1635411 -5.822671 -3.7755184 9.007708 -4.973198 -3.7381723 -4.7596536 -5.7556767 13.301259 -7.108224 1.5560268 4.843017 5.794669 9.685346 4.35446 -4.253604 -8.385287 1.0084586 13.341682 -10.876431 14.62949 8.390037 0.15831712 6.6062655 6.781893 -0.7517051 -15.365692 7.3303022 14.006974 5.307394 1.1341951 -4.107155 3.982953 10.835102 -4.112218 -1.5854712 1.7280792 5.625856 12.208168 -6.131323 -8.106978 8.841875 -9.283175 1.9931537 12.466351 -6.3355403 -14.980115 1.92587 -3.6994612 -3.4094872 4.573774 3.2178328 5.1067266 -9.297836 -3.251538 -1.9229122 -16.192654 -3.2437916 3.9786196 -9.025526 16.640066 6.239598 -5.2894535 -6.5136976 -1.68393 -2.8013315 12.229716 -2.1859827 4.983129 -4.4387307 2.9093754 3.6107001 -6.6898046 4.3242674 8.365523 1.206189 -4.5805364 -3.4103963 7.4380865 -2.8721032 -6.742787 7.381451 -3.304439 1.8312445 13.721283 -3.421307 1.4902432 -2.937546 -5.0340114 -1.1523569 0.7727078 -4.282723 1.084537 2.1243362 9.249347 -10.880732 1.2919068 2.876445 1.9054803 7.869621 1.9457419 -6.062697 8.039364 5.657935 -0.019887507 9.014295 3.82184 8.077837 6.9814363 5.2455688 0.91788316 1.2681873 -7.457682 -1.7801831 8.144756 -17.631802 -9.8985 -7.453968 -9.975311 -1.6099876 7.0595126 -8.881639 2.6629057 -4.0707207 -1.4831092 9.202814 5.4765515 -4.634172 -1.0126652 2.4116013 -0.65660965 1.3364627 2.2657354 -1.6089636 -0.34341577 -12.693856 -9.004717 0.30932552 -2.8850777 -1.6757283 7.7485156 2.1355193 -7.251482 1.7457414 7.6453843 10.594891 11.12287 -1.9505203 -8.71064 1.9214677 6.1092544 -6.336703 -0.24925213 -10.832706 -1.8306644 -3.6325486 -11.344077 5.323186 -9.5906105 -1.7785614 -4.3029895 2.2927272 3.3316998 7.3453307 3.4058967 -4.6613955 1.352894 11.65626 17.238768 -7.4080167 2.2312179 3.0444796 -2.884601 -3.948119 -12.120864 -7.4634604 -6.6554737 9.206992 6.081338 -4.6972203 2.3934975 -2.777541 5.2687354 -2.2855082 1.5088438 0.25787732 14.357159 -6.9898477 3.8185368 -9.216142 1.104101 3.3931348 -0.58905286 5.571503	XMD8-92 is a dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway. It has a role as a protein kinase inhibitor.
91733	-3.5901144 6.879465 -1.6503941 -2.8323452 2.523025 -7.106564 -8.68988 0.99534804 -3.580633 2.1044636 7.966661 -6.0307894 0.52299666 9.273185 0.45730412 0.686689 2.637981 -2.136157 -12.221567 6.9404006 -11.066404 -0.5252485 1.8897333 -8.555501 -4.678976 -1.660028 0.2694849 8.042864 -0.70458543 -2.429519 -1.0273795 1.4883851 4.361754 6.0640707 -1.0913517 4.1401424 7.561957 2.400384 -1.1000594 -0.19279832 -4.317445 2.6266499 -1.0547274 -4.9798822 -5.3865356 -6.313651 7.8528757 -4.2852473 0.5191787 2.3668153 7.898937 4.5698743 4.522723 0.6750031 -0.34066522 0.8460278 -0.7435642 -5.201047 -5.5085087 -2.5252829 0.049413934 -0.6327396 0.32062072 2.3014338 -0.981453 2.6424584 2.5683746 -0.9820787 2.8389487 3.1972108 -2.07902 5.3647203 -1.687964 2.3091264 -5.1828957 -1.3134651 -4.5653114 4.931854 7.6020184 3.9338136 5.344284 -2.8552985 0.48682237 -1.2730069 0.7845174 -4.2826433 0.9331709 0.95407027 10.71632 -0.43681017 -6.791761 -11.39353 1.2763802 2.2168336 1.3990456 1.742559 4.495642 -0.7328829 -6.0445967 2.6671748 0.9851075 -1.6378616 -1.8674896 -2.4865358 -0.6986275 3.2579193 -0.21023114 -1.040637 0.3799129 4.932984 -4.570683 -5.269965 -3.5449727 -3.0301821 1.2686648 -3.9535887 -0.40716806 3.2839253 1.4215817 2.9066305 4.2616086 -4.2656355 -7.564082 -3.4852135 5.569101 -7.2306747 10.173837 8.4008465 0.1256117 2.3338003 6.0643964 -1.7151432 -10.5472355 5.4370985 7.0022025 6.1360626 -2.696784 -5.7429276 3.2491431 2.9297965 -1.9655852 1.9242923 2.4555945 6.8612533 12.378167 -12.809054 -3.0953753 4.402094 -7.107323 3.1321115 6.1946025 -6.741155 -8.86895 4.6054306 -1.0311507 -1.0164777 4.8964148 3.7690647 2.6480298 -5.765293 -0.06343746 -0.9952901 -4.1377797 -2.3299146 0.95854783 -4.6572843 12.9908695 2.570063 -4.1860824 -4.1406355 -1.128606 -0.8409665 9.359746 -1.347933 6.446703 -7.85068 8.409341 -0.50062567 -5.848446 0.46909124 9.041855 0.59801936 -4.072097 -2.1531503 8.167129 1.0717764 -8.487224 2.645013 1.0532764 2.003358 12.662327 0.30508873 0.6903999 -7.170621 -2.8090954 -3.433038 2.4230816 -1.2001053 -1.9838468 1.591959 1.2859092 -4.5926595 2.242528 3.3128605 -0.3001787 3.1419842 -2.5814745 -2.2585387 7.7968407 4.4664993 -3.182702 4.861271 1.2837152 5.648577 6.5204353 5.2722197 -5.2332206 6.212605 -1.8826079 -2.650263 4.788838 -10.171761 -9.724932 -4.7759376 -8.193061 -0.6807266 4.803698 -0.35547 2.213344 -1.1495098 3.3606658 14.571875 1.1239096 -4.427205 -1.5310718 2.460301 -2.0906308 2.9560673 0.75456697 0.100068286 0.58944833 -1.8050857 -0.84775776 3.204793 0.7757665 -1.7477863 5.1794724 1.2291322 -7.210841 1.4243461 1.0977935 8.4181185 8.33024 -1.5571564 -9.662566 1.4044074 2.675591 -7.3733244 1.6532733 -2.8775988 -3.1093569 0.17892663 -4.2333045 1.8573372 -5.9203615 -2.7843113 -0.68162334 0.67711323 0.94127387 2.1130028 4.6129403 -2.5695271 3.318504 6.9346123 16.25947 -5.105812 3.342618 2.9544942 0.08288991 -1.2274594 -9.258605 -6.1719832 -8.871995 7.575876 5.363561 -1.9617598 1.3043175 -6.074173 1.9543501 0.54176146 5.354241 3.1880906 8.563956 -5.5179167 2.4684415 -7.2386394 -1.179693 5.338483 2.0543296 4.667908	Fluazifop-P is a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has R configuration. It is the active enantiomer of the herbicide fluazifop and is the major metabolite of fluazifop-P-butyl. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a phenoxy herbicide. It is an enantiomer of a (S)-fluazifop.
221122	7.3313704 4.688318 -1.9262902 -4.606386 -4.26726 -6.2816586 -4.435889 -0.036695562 0.5217423 8.772345 6.9159136 -9.595343 -2.158153 9.768586 0.5327168 1.0049458 8.414052 -3.8583453 -9.092481 5.984115 -9.599799 -7.6479836 -9.161758 -3.1991937 -10.560973 3.2552335 2.1538138 18.145992 -1.5361382 -6.512017 2.5095305 2.745138 -3.6879525 7.3136415 13.53704 -0.022063538 -3.1267 4.8206425 -6.9763474 1.4065405 -5.4384546 -0.39044514 10.116796 -0.45059523 -3.9847 -3.1826751 3.7364945 -0.976914 -1.1749105 7.1915803 5.6891265 -3.6460779 5.616762 -1.4784273 2.8999043 5.078527 2.258106 6.7532873 -1.5913345 -1.415797 5.334816 -10.247511 -0.9649527 13.594746 -3.6469035 -1.9888766 3.469699 4.8899503 2.9731998 -5.319659 -6.6101565 3.5567 -7.232762 -0.18325092 3.6389172 -6.1620784 -2.9843361 10.226899 4.248485 4.645486 -4.5785623 -0.067470044 -1.7119982 9.382743 3.4562461 -9.064788 6.488795 -4.8302283 15.242498 -6.1834087 4.6732354 -1.8238089 -3.298483 1.5845575 -3.1941295 6.5439243 -2.8284016 1.8822858 -3.8520658 -0.14235975 1.8733051 -7.827474 -9.196813 1.4198471 5.72299 5.4096284 -9.781099 -6.3421044 -7.1696286 9.999091 -9.780387 2.0867848 4.568089 -0.12564792 6.484666 -7.0572867 -0.69109786 0.8961364 6.63627 9.709671 4.607174 4.93867 -4.514585 -1.0602307 5.975817 -12.519136 11.162752 6.3381248 -5.8161573 7.436728 7.079443 0.24845329 -10.959362 2.4504423 6.8797207 0.33943915 6.6973386 5.234444 10.348905 6.017197 -8.25511 1.3321369 0.85577583 5.531017 0.55366844 -6.437586 -7.090818 7.044384 -6.0970373 0.38817728 -4.721993 -2.512754 -7.297302 4.241322 5.3084164 -4.024533 5.177519 5.50704 7.6979275 -3.166901 -7.925717 1.6122894 -7.3981776 -6.196984 -12.128453 -2.7594488 9.170388 2.8061278 -4.5923467 -2.8269706 -2.7660327 5.493587 0.43452403 2.3096251 -4.314207 -4.5807076 0.96055347 11.016536 -5.822372 -1.73743 -2.1436672 7.393672 -6.0164337 1.0975951 6.7811685 1.5667686 0.01654334 -0.9994782 4.191596 6.550775 7.7050395 9.348214 4.3057575 -8.534593 2.9610016 2.6807344 6.0130415 2.1924098 3.9188967 4.6827106 4.6306224 2.8157437 6.834714 7.9386463 5.2651315 4.934042 3.4380698 -0.41095483 1.8742938 6.0675855 0.116212636 -3.9678571 -7.045338 -6.8044386 0.43290684 3.6106439 1.4045645 -4.4929223 -1.1288346 -0.15784498 4.4061885 -6.527881 -4.222064 0.54232 -1.3360165 -6.8412447 -5.9439144 1.1319747 -2.7586672 8.98418 -0.6204804 -1.7080233 3.127197 -0.4614882 3.9672563 3.0051203 5.2576756 1.0447438 -0.107745916 -8.044403 -7.9171896 -0.8917191 -1.961605 2.0318909 -4.731235 0.9961247 -2.0259385 4.6653905 -3.8669164 -5.3056893 4.3178043 0.42322928 -1.8066947 4.8739424 -0.4104108 8.075837 5.9383955 -4.3155346 -0.7180398 3.9183865 -5.747194 2.4003606 -5.4449396 0.5472461 -3.5815275 -2.1115856 2.1636121 -3.5638056 6.9402685 -0.6835447 -2.8371053 -4.518529 -5.0938663 4.9519277 9.827709 -0.68802005 -0.5784514 -2.6039975 -1.2992666 -8.421963 -9.834295 -3.6001658 0.7335708 1.0773776 2.0748239 -7.8600874 -13.213711 -2.7229717 10.971446 4.6784644 3.3732986 -0.8182721 13.191688 -2.4246838 -4.810602 -13.764141 0.61093557 -2.8081045 1.1648889 5.555892	Coprostanol is a member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has a role as a plant metabolite, a human urinary metabolite and an environmental contaminant. It is a cholestanoid, a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5beta-cholestane.
119058139	9.377056 21.041214 7.3630857 -10.396939 6.820722 -24.272224 -5.897696 17.680458 2.391379 15.456548 19.583828 -15.757318 -0.26338142 6.5569534 5.282967 -12.796289 5.6273766 2.296825 -33.781437 10.835898 -22.12921 -18.59933 -17.731857 -20.932077 -17.738705 10.741199 4.4539113 20.937607 -10.625063 -17.45572 -1.0477846 -4.801185 1.6119411 17.540005 22.496096 10.558824 2.3041258 23.885866 -1.0924047 8.068283 -13.512661 -5.1511984 -3.881612 -9.028778 -21.04738 2.2812178 7.4465866 0.7853198 -4.6660986 9.101947 25.035961 0.65927887 16.692259 12.86805 19.566383 -9.016656 3.1551523 -2.800553 -8.759533 -13.362402 5.523712 -16.074303 8.440216 18.233341 0.22325374 -0.4137861 7.4899282 0.45598593 7.2808137 -0.65708494 1.1192424 6.133812 -21.043852 8.85256 -2.8180015 3.0447304 -18.523706 9.963415 7.3403893 5.8850574 -10.752067 -10.951381 -0.8113125 10.87615 3.0023963 -2.2705996 13.214349 9.287757 20.421652 -11.63405 -2.8375616 2.364456 9.721255 1.7172313 -7.993244 -0.14019454 15.347145 -1.369777 8.136251 6.443168 11.467363 10.263428 -12.553854 -1.4660089 -7.0359106 -0.23256154 1.7011095 -2.0404224 10.196177 24.84955 -20.272465 -2.3608124 -16.064396 -3.655067 14.865544 0.69578654 -4.3902245 1.8899479 16.70786 16.90823 25.007204 -1.8755534 -24.970291 -0.49299172 13.991189 -30.60208 30.697481 20.72356 -2.0791981 24.026297 17.859234 -4.121798 -18.368807 19.176012 26.892458 0.21638645 10.045826 0.55309755 31.324718 15.52271 -3.1967285 -5.480713 4.5687733 18.305134 30.32658 -28.857748 -6.3203807 30.27457 -25.825144 2.7689734 14.713703 1.1346262 -25.890905 2.6743026 -7.236759 5.896158 18.836246 24.223106 28.587505 -11.030335 -18.232162 4.7107587 -21.884623 -13.843854 13.1901045 -11.347471 27.238361 16.156801 -20.253464 2.549214 8.737414 15.760994 9.920847 -6.0902557 0.53077316 -6.758457 28.543163 11.298145 -3.8768744 -10.719512 2.1928382 0.66650015 -8.55241 -2.7459016 14.763643 2.411334 -4.1544156 -3.0253897 5.734379 3.6262732 14.411145 18.752085 0.9147234 -3.477162 -7.3040285 5.627004 3.6740549 -0.4988914 -0.33507207 -0.56812227 -11.344492 -10.653279 12.382023 18.03913 3.4401686 0.565756 3.0387204 -3.3764124 13.6308775 12.782485 -0.3209864 3.267576 2.809046 -1.4978895 0.10127693 8.844418 -6.193354 5.309615 16.764275 -2.046558 -4.1122317 -4.360815 -11.531261 9.196033 -24.487816 -8.890227 -6.377176 -0.83340466 -1.7905838 0.91977715 -0.9072447 13.471297 -7.2283125 -8.885477 2.5078986 2.028482 23.369204 -5.5773487 -3.820415 -5.183029 6.5353923 -1.371089 0.14276496 -8.180355 13.344309 1.1042635 4.051947 -6.609247 -5.2692647 4.0974145 16.838388 6.833242 5.447569 0.923924 -1.1365035 6.1542945 8.624159 -21.681149 -8.417551 -6.974722 0.5583904 -10.469885 -3.913637 -5.3549285 9.30165 -3.4266078 6.381836 0.87677723 13.662714 -7.5572486 -2.7550986 4.4326916 14.768908 0.6529916 21.147966 10.542621 -1.813848 -13.892842 4.3264475 1.0043117 -0.43940708 -6.1168637 -10.78851 -0.47598532 17.412373 -5.4351835 0.28981248 -9.234674 10.936117 -1.0080707 20.046873 2.1923523 16.767542 -6.3082743 6.340873 -18.332233 -0.5935118 9.55559 6.995568 9.442018	(5E)-tetradecenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5E)-tetradecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (5E)-tetradecenoyl-CoA.
5288335	-3.3306825 20.751608 9.791624 -0.55573547 0.56483364 -54.571575 4.628441 -1.9303147 35.271595 12.013064 -2.873785 -11.998983 -30.831026 28.274958 16.42988 -3.5973418 18.57205 -22.815336 -72.95246 33.121685 -18.55432 -43.782772 -30.47471 -11.387328 -28.781086 7.5699563 2.7723057 20.5201 6.100856 -14.434737 7.33539 -3.7098956 6.687686 24.246758 53.402153 -3.6518474 -14.938299 28.818916 0.9075569 -3.194626 -34.98825 10.554477 -4.8964224 2.5108008 -5.303285 -1.507271 -2.8211393 16.914576 -0.04185565 58.8471 18.334995 -11.969462 28.920847 -0.8513625 42.93253 3.663399 -12.954367 28.21682 -12.93844 -2.6552763 10.32033 -19.628422 -0.67409986 20.443127 -15.335919 -5.0805535 10.489002 15.142286 -1.1493976 -25.741173 -0.74960315 12.745357 -29.101042 15.805132 3.6271026 -20.086193 -48.84712 35.446503 -1.2400001 9.602912 -28.03619 -18.32953 -11.511877 8.69682 15.263034 -7.2151904 25.187336 3.839086 21.438944 -11.929175 -3.5531845 -1.8266174 -2.0478108 4.562299 -6.0192814 -14.215992 21.255621 7.743787 4.600612 -13.781303 27.13079 -5.4268665 -36.686085 -1.1036321 31.859224 16.305218 -3.7313976 0.8255313 1.5312867 13.337239 -21.644901 17.676863 15.797621 -5.492182 42.914192 -28.210737 -12.229067 13.291362 31.406395 19.66737 26.717607 10.086873 -32.561142 -11.195491 17.725447 -59.70667 45.52237 19.561428 -38.94853 20.600538 -2.1982522 8.087798 -36.528572 46.69026 61.340424 15.229918 17.07781 -8.748968 36.128654 41.65875 -25.131485 -0.7058057 8.689947 9.432858 58.55603 -14.305429 -23.80225 45.93555 -37.100414 7.3057976 25.71002 14.296759 -25.711561 8.266198 -3.0576646 16.987322 52.98028 27.524685 52.84423 -14.580002 -51.597393 4.173297 -23.607498 1.5226085 12.551915 -5.675683 79.96596 23.005678 -31.33719 -3.5390978 23.848877 33.372272 19.081833 -5.81585 -9.793046 2.7382126 31.413574 32.467655 -6.8153834 -1.951121 -31.64893 7.4799647 -28.965614 -0.12598701 2.3500032 -12.964521 8.566935 -24.58657 9.18453 -3.7073596 16.27411 16.969973 7.0205655 18.426682 5.0113254 20.527527 3.7877088 1.3792975 5.9617 8.673837 6.798567 -1.6075553 17.428703 39.355316 18.261316 -0.6394679 -9.943851 1.1788268 -2.6520076 23.684523 7.452238 -8.238789 -25.706852 -12.940525 -16.396898 24.150126 -0.4063933 0.35696757 8.467629 -19.07675 -7.7409873 -7.679177 2.3270757 25.740492 -11.123796 -29.629854 -29.16036 6.861915 16.678774 9.5092535 3.4486845 7.188956 12.365584 5.815221 -9.135879 3.2509882 33.780045 -2.4959838 -38.672 -20.07946 -12.716077 -5.0125966 -3.358517 -1.9593049 24.735647 8.3719425 5.4240503 -19.210648 -5.627615 -11.240083 10.430424 8.717535 -20.51784 17.432098 20.641672 25.341698 0.71334916 -42.33494 -18.639647 14.211379 -25.91276 -14.475528 5.235975 -2.7235987 5.301146 -12.028941 19.72713 11.831142 28.115711 -2.1652174 3.5954516 -0.17180228 1.7327912 -1.9472914 44.293285 36.92326 -3.2443771 -20.40649 17.731688 17.009386 2.7375646 -12.921133 6.1836724 3.119533 24.45401 -27.475536 -20.2688 -15.647984 35.877712 9.377599 6.5586376 -17.762861 50.56497 -4.643614 10.222997 -41.552475 -6.168291 -12.875307 19.63918 10.261622	Alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-Galp-(1->2)-[alpha-D-Tyvp-(1->3)]-alpha-D-Manp-(1->4)-alpha-L-Rhap is a branched octasaccharide consisting of two repeating tetrasaccharide units; part of the O-specific polysaccharide from S. enteritidis. It has a role as an epitope.
446718	0.5213714 1.0675344 5.0673413 -4.0906205 3.9245934 -1.4414046 -3.3057842 4.974109 -3.5470016 4.692581 6.4366875 -3.7681434 2.2238586 -2.5606544 0.9317342 -2.494758 -3.6380563 3.2548928 -2.7968042 -0.54006726 -5.888707 -2.547793 -6.862035 -8.227552 -1.1467215 7.800219 0.680711 4.898951 -3.9975033 -1.292728 0.76300794 -6.6969934 -0.34045842 1.0679679 2.9544082 1.6365192 -0.75597465 6.5483885 -0.6369585 2.364491 -3.2001004 -11.158603 -1.4936668 0.004641656 -2.5240796 0.9534031 2.0545242 1.505094 -2.5334945 5.2759657 5.393727 -0.1955634 5.605011 2.6649342 3.2349277 -4.6243973 1.315001 1.5170486 -1.3842183 -0.03326208 -0.33178824 -2.9137855 1.5282086 4.0413237 4.8746095 0.9432428 -2.1974878 -3.5126233 2.7387538 0.12615106 0.3198748 -0.22047421 -1.6935942 2.1454365 -2.0028875 -0.53510344 -0.17276295 2.0268562 1.439589 3.4554288 -3.4954493 -1.1085576 1.1492339 2.914572 -0.42187464 -3.6677918 3.332031 2.150263 6.3486176 3.4704504 2.5666842 2.721479 2.3896897 -1.7430868 -1.6263247 -0.24775271 0.10238327 0.15230922 1.7668085 1.9406519 3.089352 3.7246103 -4.258573 -2.0128155 -2.4577284 1.4818999 2.3251944 -0.82446694 4.517729 3.3293943 -2.8926003 -0.6615398 -3.2513068 3.0435839 4.5220146 -0.57431906 0.55586565 -1.9509158 2.9991238 3.4831507 8.121354 1.169182 -5.226049 -1.2617465 1.7940464 -9.477301 4.4856997 3.415013 1.7592461 2.7838557 6.011915 -2.687593 -0.34422886 2.9869764 1.7186258 0.49037474 2.6762853 -0.15346493 8.300299 -1.1071203 -4.29728 1.3257474 3.8882067 4.458894 3.7077677 -7.2093277 0.38029486 5.9063683 -4.9071093 2.6118593 1.791061 2.622532 -4.4828067 -1.9720616 -0.641822 2.654065 6.685305 3.6334727 6.0112743 2.2813904 -4.6066613 1.6751125 -2.7911673 -4.9116454 6.1651754 -0.0009095371 0.5732918 4.372048 -4.6255503 3.989415 2.6867502 4.135392 -1.3974367 -1.8393769 0.10372247 -1.6067141 5.283055 2.0599918 -8.029617 -10.376566 2.6639938 1.3442069 -0.7639754 -0.90894973 2.7054307 0.48881564 0.119312 0.4105393 4.140425 4.87625 0.95776266 9.382934 -3.8891275 2.681823 -4.543192 2.1365097 -2.2158186 2.7114785 4.8398514 1.4898958 -5.1557817 -1.9590743 4.5867662 3.691943 -2.1207466 -5.1555023 -1.2783421 3.098711 -0.07194055 2.7690575 -4.74974 0.5920259 2.4741232 -6.323252 -1.990809 -2.7542064 -4.9287686 -0.9203107 4.8353825 -2.6718707 1.7220353 2.5575666 -2.778178 3.4586232 -7.3628583 -0.73370206 -1.3705246 0.3087318 -3.1270392 4.59937 -4.0787997 1.0204729 -1.6112472 -0.041983016 3.1154037 -2.2827191 6.224211 0.39321852 0.4084706 5.524611 2.1008954 0.54973316 1.7140875 -1.5713156 3.1522362 -0.019186907 -1.525924 0.57818246 -4.223328 6.648689 2.7815192 1.6054037 2.9377887 3.0114987 -0.56912076 -4.3660145 1.926013 -9.763161 -0.49733794 -0.62563723 3.4477887 -0.6070202 0.3618942 -4.336037 2.7359493 0.4715168 0.6213125 -1.1683693 6.539355 1.3910949 -1.3697408 -1.1313529 0.027588136 1.4367518 4.0342956 -0.28661484 0.38030434 -1.6759601 0.46555483 -0.115230605 -0.5639008 -4.031825 -6.629753 -2.5897086 9.8889265 -0.34555453 -0.45998648 1.2152704 4.392462 3.0489688 5.094359 1.3379002 2.3041823 -3.8219733 1.7299576 -4.1641436 1.0101793 -1.7342608 4.081181 0.040324032	Spermine(4+) is an ammonium ion obtained by the protonation of all four amino groups of spermine. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a spermine.
20638551	1.5778037 8.211091 -0.45391458 0.5374652 1.3940618 -11.532898 -1.23412 5.5167246 7.637102 1.3161685 3.3617547 -6.1597524 -3.8275998 9.784084 0.0060426183 -3.4534774 3.3930757 -1.4652842 -15.804327 7.568039 -7.1779675 -8.677425 -7.4989176 -3.673729 -6.7489824 0.036600888 0.051085517 4.030786 -0.5768307 -5.3965983 -0.98243845 -0.3627439 3.6216106 5.22781 8.943543 2.1993003 2.7694066 5.2370634 -1.3422054 -1.5506755 -4.6857266 2.2096617 -0.50614023 -3.3292017 -5.0360265 1.3077801 2.496179 0.5016099 0.0031920224 2.8140275 8.272778 -1.6304592 4.6344233 3.9817367 5.389327 -2.8815393 -1.4867445 -3.3622217 -5.5972505 -2.0943542 2.3448772 -1.6140833 2.0808828 2.819959 -2.6222677 1.8749958 2.1114807 3.6973743 2.0449893 -2.1308835 1.3655876 2.638058 -5.042262 1.3101821 -1.5829297 -2.1843889 -6.9974713 6.324813 3.8678763 3.0201783 -1.9776275 -7.597623 -0.22965805 1.3327878 -0.8794613 -1.8115273 7.5269814 4.1614313 5.990157 -3.7054212 -3.4033518 -1.6668301 1.7013047 0.21892571 -3.4985006 0.8641462 6.521454 -0.6869417 -0.17189424 -0.15675299 2.752236 0.469841 -8.725662 -1.2610829 3.232163 0.028924674 2.7976394 -0.5209403 1.2851744 5.2501493 -5.530346 -0.71160173 0.70752877 -0.94385916 8.596868 -3.1340249 -0.9853317 -1.0699059 6.549669 5.140062 8.80351 -2.0186694 -12.85172 -2.410985 4.8236876 -8.827692 11.599435 5.787235 -1.450086 6.8386273 4.5061936 1.0661346 -9.597644 8.2007885 15.511889 3.0775385 7.62037 -1.0071473 8.24259 9.207729 0.8334522 -1.6312165 1.9488995 5.1494823 13.290767 -4.2108674 -2.7494042 11.209796 -6.8329697 0.6112661 7.1122336 1.3757302 -12.377142 -0.8864496 -0.95573246 2.2692726 11.034266 5.983239 6.782338 -4.199424 -6.2328367 0.8355544 -9.969958 -2.1736429 2.9693854 -7.287316 15.359123 2.8145764 -7.3276453 -1.812357 3.6095319 2.946351 8.030292 -4.352244 1.4717557 -2.584014 8.094414 3.7201152 4.1772275 3.3092322 -1.8413529 1.4708103 -3.8789442 -2.2638233 3.916495 -4.3054996 -0.52690524 -1.8974425 2.0318425 -2.1644306 6.8380365 3.5227675 0.7852889 0.02803643 -3.7226007 3.1879666 1.7748306 -2.414929 -4.1470404 0.76396126 -2.0201285 -4.4834833 3.7976558 6.7296896 3.3727176 3.5714464 0.5321749 -2.5927358 4.4319205 5.6235905 2.194157 1.4281538 -2.474177 2.8254542 0.30981788 3.1201236 -0.15403359 3.0898352 1.1687644 -3.0252318 -2.1414752 -7.0753083 -4.015184 1.5589054 -4.609138 -7.337384 -2.5167859 -3.054016 2.1665392 -3.129291 -0.101295054 4.9901953 1.3803 1.6603405 -2.9546263 -0.8788802 6.350465 0.17398007 -1.6073022 -2.223168 1.4396034 -5.336037 -5.084015 -0.3498117 5.6631284 -0.30949864 3.1973372 -0.6101329 -1.4482602 -1.0937035 4.5864453 3.8551607 1.1013759 1.3235675 -0.6377765 4.8549376 0.4607209 -10.003258 -1.8798091 -0.74721384 -2.690572 -1.8850387 -1.051842 1.9138975 -1.2786837 -2.8213992 1.6913903 0.3222813 1.9951938 -0.94238275 3.3136065 2.5725667 3.6269333 -0.6469905 9.91844 5.3057895 2.6289544 -5.4339633 1.1068798 1.6930716 0.2681537 -4.743463 -4.3643866 0.76828766 4.523764 -6.204263 -2.5551555 -4.2045193 4.533125 0.6968095 2.1648145 -1.9458026 10.708119 -3.0990114 2.0030777 -6.406184 -2.733602 0.94908625 2.767879 4.391575	5-fluorouridine 5'-monophosphate(2-) is a 5-fluorouridine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3
3000605	0.2568975 1.9529305 1.2058438 -2.1497214 1.4317178 -1.0482937 2.0210574 3.562991 -3.2858276 4.2286963 4.29091 -2.1403096 3.7324014 -3.9331803 2.016725 -3.4763536 -0.3321376 -1.0368297 -2.5900455 4.8087835 -4.469896 -1.2878872 -5.522219 -5.6802964 -1.505942 3.6816592 3.514888 0.9733036 -1.5299442 -4.758942 -1.6461716 -0.72242785 -1.6041392 4.651186 1.6818444 1.1068074 0.8584801 5.153415 0.66903234 2.9596405 -2.9311433 -1.345967 -1.3752923 0.94995594 -3.3241246 0.59183383 0.9650731 -0.546938 -4.347971 1.0376965 3.8418186 -0.077150166 0.57132304 1.9737053 2.851962 -1.5682707 1.3486496 0.8101375 -0.22048447 -0.75118035 1.314924 0.2566189 3.2197564 2.7625792 -1.195859 1.0959909 -0.88102746 -0.80438125 -0.7631167 -0.33046833 -0.6299927 1.3904793 -5.404528 0.85695314 -1.123394 0.16289744 -2.8570569 -2.4972892 0.85497254 1.1855978 -1.3437747 -1.3106169 -2.2083645 3.6237676 0.88372207 -1.114001 0.3027268 0.8806776 0.91308784 0.27072528 -0.1751405 2.5976934 -0.8688991 3.2094655 -0.35063705 -1.3003116 1.4114362 -3.514829 0.93878293 1.2178718 1.309348 3.075667 -0.5060196 1.5823364 -0.6029563 -0.6429828 1.9035325 -0.28882065 -1.0209346 6.4630632 -2.3438466 -0.30577242 -3.5445266 0.004258264 -1.2892059 -0.26703754 0.88559204 1.4185714 -2.3141255 3.6089942 2.4231544 -1.4616622 -1.0589887 0.22317043 0.8995873 -3.637526 3.7691255 0.6828797 1.2390692 4.8628244 5.228088 -2.3821032 -3.1479082 3.63073 1.2154894 -3.1045408 -0.6670498 -1.677042 4.778767 0.80491674 -0.9923808 0.34192395 3.3248196 2.4052432 2.3540509 -1.9687775 -1.5553885 3.0885205 -2.9424686 2.0318258 0.770675 0.24442816 -0.16387802 1.5599649 -1.3487797 -1.9089377 2.7039137 1.3183935 2.8245513 -2.4529474 -2.6158617 -2.8085227 -3.7734506 0.5777112 3.536161 -3.1071749 3.4031906 3.1280086 -3.4359488 0.37608284 -0.9634016 -1.0915761 0.13358575 0.8605221 0.81573814 -0.13670506 4.7903843 2.949386 -3.5098853 -2.438349 3.3751278 -1.1548867 1.2706044 2.6051648 2.7257488 1.3252298 -1.5301406 -0.27344123 -0.10488102 0.18168163 4.2260566 2.4394186 -2.0253367 -0.1471057 -1.7565472 0.90387756 3.1291578 1.1873306 2.2121737 0.42319652 -0.4434089 -2.8574052 3.7366657 3.582534 -1.2721725 -2.9399056 1.3131707 0.4833188 0.49442542 2.8610435 -1.0677261 2.7947974 3.035163 0.3082838 4.0367355 2.2894657 -3.936476 2.407158 1.1284385 0.5851981 1.8888948 1.3217238 -1.8346838 1.3247066 -5.035678 0.6535195 -0.7700077 1.7956101 0.68759423 0.25798032 -0.5087483 1.4700297 -3.9256814 -2.1347704 0.8513196 1.0696578 0.15318815 0.054615855 -0.12846841 1.0297227 5.05943 -0.9721631 0.053005636 -1.6615639 -0.9819756 -1.1035246 1.7611823 -3.1370957 -3.0857987 2.1140814 3.9433765 1.8642772 5.063074 2.3794935 -1.6048986 0.8387652 1.7121613 -3.5242195 0.030027285 -1.3058567 0.23244905 -2.709703 -2.1291244 -1.8514583 0.014955286 0.24429703 4.0164223 3.701775 4.220826 -0.76373523 -1.7959331 0.7422072 4.980361 1.2058785 2.4376183 -4.2818027 0.7626351 0.59426415 0.13573007 -1.360466 0.48996478 -1.2996014 -3.52805 -0.7053691 4.427486 -0.563597 0.70698166 0.34261972 0.32877755 -1.107234 4.5734825 -2.6896636 0.5682114 -0.34762484 0.16252008 -3.4173658 0.32990894 2.026905 4.3242755 0.24353041	Ethylenebis(dithiocarbamic acid) is a dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. It derives from an ethylenediamine. It is a conjugate acid of an ethylenebis(dithiocarbamate).
270954	-3.1676953 3.851733 -3.5516415 -5.344732 3.2797294 -5.7840805 -7.7470217 1.5476445 -3.0933447 -2.6383722 6.7452807 -4.399824 1.434691 2.955021 3.2340703 0.5503681 3.0322049 -0.17717336 -11.223952 5.328724 -6.2929096 -4.9388576 2.0083072 -6.2767677 2.2650313 -0.5447243 -0.14109555 6.295607 -0.91142756 -4.69255 -2.193661 -3.4646122 6.3419166 6.1381054 -1.3752689 7.47258 2.6135278 2.4925597 1.9341562 -0.20108122 -4.651238 -0.6396935 1.7597306 -6.4377556 -0.9749788 -3.0778244 8.1311655 -6.9021397 -1.7776781 5.593045 6.130334 2.2796643 6.789704 3.527619 0.95500517 3.0173526 -4.2034817 -1.3255917 -5.810584 -0.8446282 1.0271306 1.846929 0.9383905 2.2674177 -2.6189358 3.0884259 2.4887793 3.4336054 -2.897578 3.5830956 3.353592 4.7917724 -1.5357727 -0.6026239 -4.0650916 -0.71687657 -2.2461095 4.2038703 8.678715 8.390127 1.0529641 -4.29849 -1.5877811 -0.0827826 -0.13968495 -2.198234 -1.7088192 0.49335152 8.547977 -0.6397318 -1.9467014 -5.990481 -1.1692191 4.941906 1.8300058 3.3716085 -1.2567259 1.4216528 -8.709512 1.4602861 1.7334589 -3.4068167 -7.378489 -2.776825 2.6123724 -0.16824043 -1.5140574 -3.553362 0.87470734 2.4041882 -4.7121434 -6.287322 -2.970863 -2.3751955 3.5573666 -4.202752 3.5686278 3.1058304 -1.7739146 5.295351 2.7350736 -6.4548364 -3.9873407 -2.2726548 7.1903825 -3.762532 5.4627376 3.9903698 -1.3419504 1.0805676 3.928054 -1.2984585 -8.867522 5.459462 7.2549148 4.072904 -3.2758293 -4.8039203 3.891109 4.5715785 0.50604695 -2.2921743 0.04499606 0.4547986 7.439673 -10.111639 -4.0691605 3.6128323 -7.218343 -0.4470849 7.7250423 -3.7681198 -7.6014338 1.7283325 1.0030766 -1.2270486 6.2620516 -1.9643917 -2.9800792 -6.1951885 -1.1318172 -2.1365545 -6.4375467 -2.3710651 4.6142697 -5.6031404 12.391178 4.8812037 -4.758072 -4.2636037 -3.096322 -0.8521861 7.456124 -2.954382 4.697317 -4.9998965 3.662932 -2.1834364 -6.092362 0.7624012 6.90631 0.26929426 -4.6590285 -0.63740957 5.1453304 1.7582258 -7.5905128 3.6582828 -2.769053 0.5616139 9.484892 -1.2533747 -0.061095834 -1.8710994 -5.7771716 -2.7432961 3.8854215 -3.2111616 -1.2985358 -3.4208941 2.6630712 -10.765109 3.9567878 1.7539885 -1.0904672 1.1617199 -1.2834429 -0.93384373 5.0664067 1.0479451 -4.6615076 8.759151 2.7954776 1.6523199 6.01776 0.6021637 -4.8570323 0.81279063 -2.9566245 -0.5294318 5.439192 -7.8720737 -8.021635 -2.1892488 -3.704253 1.2529118 6.3512526 -7.5830145 2.5218432 -3.3723092 2.6860502 8.960265 2.4321115 -2.3546314 -3.0972154 1.7599257 -0.21421154 1.1350267 -0.9918153 2.2841473 1.106079 -5.581521 -2.1349955 2.3589172 -2.2292106 -1.7138169 5.865736 0.20276426 -5.4512944 1.4340743 2.060773 6.453523 4.72829 -2.0789797 -7.1945143 -2.2046347 5.3509765 -1.2033274 2.6393957 -5.958112 -0.13279194 -1.3804588 -3.3092446 5.1099524 -7.5304227 -1.4058648 -1.2472026 2.802439 1.938326 3.3180892 3.260401 -3.751329 2.065081 8.881143 10.164407 -7.700822 2.321102 7.305201 -0.48462963 1.214988 -10.44924 -6.6564026 -3.3093457 6.8268604 3.2016194 0.26368707 4.101727 -2.0156112 3.616484 -3.2862878 2.9662342 1.9897472 3.7665665 -4.737513 4.1399713 -1.8577384 2.5554798 3.3302708 0.2898755 2.0685878	2'-hydroxytriclocarban is a phenylureathat is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.
118987337	1.4700398 6.3431444 2.5905921 -2.312187 -1.0785933 -6.2163057 -1.6782975 3.1041305 0.66912246 2.1013546 4.493995 -3.652083 -2.106785 1.6335739 -0.08924389 -1.5374407 -0.5937937 -0.6771096 -6.839016 2.7587342 -5.3511343 -4.589871 -3.6388862 -2.9141507 -3.6117 1.8477453 0.39389244 1.975597 -2.1233602 -4.356523 -0.41513255 -2.5171773 -1.3934195 2.687289 4.754169 2.999877 -0.58430934 4.370323 -2.3142178 0.5334511 -3.5732443 -0.6889158 -1.3627226 -2.7483335 -3.0501652 2.2178082 1.7713394 1.4956211 -1.9871337 2.3407698 5.6127167 -0.293918 3.2367365 2.038861 3.9129055 -1.2181276 1.6197494 0.7110606 -3.4516823 -2.7321708 1.2742667 -3.974974 3.2489772 3.8289528 0.10762411 0.31911063 2.9875793 -0.4228161 0.5104111 -0.10380551 0.44891277 3.3035467 -3.3392537 0.5393537 -1.9503623 0.32349652 -3.8432624 1.9930933 0.88589156 0.9617124 -1.9324462 -3.4104936 -0.44563526 -0.09686965 0.7969835 -1.971177 4.8983464 3.7217085 5.226036 -0.004777327 -0.79942095 -1.7263033 0.65856886 -0.7606482 -0.47468203 3.4999528 3.196949 0.49399257 0.44721204 0.5086342 3.8802547 1.6008804 -3.2508109 -2.7822545 -1.7614734 -2.887139 -1.5427035 1.646614 1.8514988 2.1611133 -3.0946867 -2.848545 -2.1924117 -0.5352613 4.751174 0.01836586 -2.783188 -0.6082481 2.896339 2.0669522 4.3503447 1.2950853 -7.580411 0.40141213 1.4829719 -3.2156496 4.4764295 5.755704 -0.9764141 2.8167017 2.2583773 1.7047515 -3.4088035 2.8087258 5.405904 -0.22870721 1.9748096 -0.272763 7.296054 0.8329176 -1.3080747 -0.7533858 -0.23043032 2.9421086 6.295978 -5.3995976 0.42880777 5.5501466 -2.4210527 1.461255 2.3482466 1.3256626 -6.1648626 -0.6407624 0.8044239 1.8100234 3.9573312 5.0674753 5.391466 -1.2273785 -3.2233098 1.0001271 -3.025521 -2.4200947 2.0413814 -1.465949 5.654771 -0.24212287 -3.4913418 2.9099283 2.4304478 5.1232224 2.2519493 -2.6882384 -2.3338854 -0.36198193 6.755577 4.772694 1.2808914 -3.7730308 -2.2491677 -0.1033487 -3.779237 0.6766805 1.3070531 -0.61978924 2.075269 -0.09381041 2.8312726 1.6647171 1.7207009 5.132864 0.24624206 -0.48637676 -0.8847905 1.2383848 2.056233 0.8449618 -2.4409354 -1.0034318 -2.8013394 0.006552048 3.6570425 3.4269776 3.0885808 0.5525882 -1.2162439 0.6234909 2.2060127 2.7131088 1.6172019 -1.2343594 -0.89984465 0.27146795 -2.1906712 1.3483391 -0.8446886 1.6674061 5.6314263 -1.0637044 -1.79745 -0.78860354 -0.35055828 3.126939 -3.8424113 -2.6809742 -1.379052 1.1796383 -2.1852221 1.160804 0.14854072 2.64524 -1.0115901 0.14751473 1.7785732 -2.844509 3.738925 -0.9596001 -2.6559093 -1.7267935 1.1753697 -0.6075263 0.8172147 -2.9154563 6.392606 1.1320863 -2.1146078 -0.049688525 0.8479123 1.5061091 2.833262 0.8901546 0.8639206 1.2971175 0.74377406 -1.0642948 0.7922421 -3.8570552 -1.4038788 0.79513824 1.5782002 -1.3853527 1.3709631 -0.87820727 2.0380397 -0.35017145 0.73565507 -0.43833467 3.0312946 -2.9856305 1.431118 1.7149974 -0.16476381 -2.651822 6.0298843 5.633959 -0.11879039 -5.659577 1.0897642 1.7093982 1.6057011 -1.132604 -1.8419659 -0.18342003 5.099528 -2.2729247 -0.31569198 -0.5462654 3.1314654 0.63321537 3.7054715 -0.4151125 4.3445864 -4.1806917 0.7967748 -3.457385 -3.6272204 1.508317 2.6378083 3.1404192	D-erythritol 1-phosphate(2-) is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythritol 1-phosphate.
6112114	-2.2674797 4.7147923 -2.757176 -3.5029018 -0.86467427 -6.058021 -7.8173175 0.63090205 -3.4125974 3.6629474 5.483057 -5.8241644 2.455211 6.895861 3.631998 -2.4357975 3.9131343 -0.59310555 -11.030028 6.0690184 -1.9345143 -0.27898705 0.21533296 -6.9753294 -1.7635103 -2.9215531 -0.7758306 8.915023 -3.5141819 -5.4817085 -0.9990536 -1.0244195 1.9615003 4.0541253 -0.46790603 5.1050477 1.4045902 3.7824326 0.14616217 0.77713656 -2.4297478 6.005218 1.1754355 -3.638041 -2.5308738 -6.400751 6.3967524 -4.7782416 -0.974499 3.466372 8.217952 -1.0484989 3.3641036 3.2413607 0.3797552 -1.3795462 -3.188518 -5.943482 -5.6701155 -0.80171555 -0.9148446 -1.8691621 -1.5167081 4.1241913 -2.027827 2.2723217 -0.5714567 0.3276172 1.2328069 4.4824605 0.24497333 4.4161696 -4.938997 1.471177 -2.4319963 -0.87453294 -7.9421964 5.914355 5.2715187 8.718471 0.01797451 -3.986885 1.1258323 1.6689392 -1.793662 -2.472931 0.55212605 -2.1046026 8.705353 -0.8573915 -3.093183 -3.8048434 1.5327859 3.7433228 1.4495541 1.5871735 2.0381021 -1.0473329 -3.605844 -0.74458957 -1.7686185 -3.7260103 -5.9309864 -4.1125383 3.6812813 1.3765819 1.8417209 -8.412303 1.6682876 4.008041 -1.2112089 -4.045537 -8.176964 -1.6669347 5.017495 -2.461997 4.625631 2.0482144 -0.36152765 2.9609852 1.894523 -1.6233339 -2.931874 -1.6384006 7.508617 -8.543451 6.4026604 4.37648 1.6694345 3.438381 6.930008 0.3427819 -7.614971 6.3332243 4.213437 2.2207334 -2.7180772 -2.5453742 2.8991678 5.5864224 -3.7423854 -0.6456436 -3.8168368 1.8478961 11.333507 -9.587892 -1.1209805 2.4935799 -6.766159 2.8030329 6.9740415 -4.2714314 -10.508109 3.140752 0.14691114 2.0448065 3.3461502 1.9628909 4.168111 -7.7797375 -6.190512 -1.6614537 -5.0240917 -1.887636 5.659398 -3.5878918 11.621161 7.147442 -5.578956 -2.3852906 1.4099984 0.64104104 6.364699 0.8199079 3.0163174 -4.4920225 6.779811 3.7744148 -5.6702 -3.0517411 8.091812 0.7517561 -3.4533966 -1.7221624 3.581433 0.44069025 -8.360123 3.5290132 -0.82568145 1.4066639 4.9700055 -2.0553603 0.78408873 -3.8446648 -4.9616103 -2.0950418 2.6956997 -1.2223758 0.32215548 -0.3706247 -2.0790272 -7.4132338 1.6785716 4.732534 0.8725459 0.12760976 0.97631663 -1.3475883 7.0167933 3.9767523 -2.22305 5.3915296 2.3437352 0.61647284 3.9966803 2.8032918 -4.7335196 4.6661716 2.1600425 -2.7277105 3.379096 -6.0634313 -6.1309443 -1.1872754 -10.206139 1.6665627 7.259067 -0.24994142 -0.5304496 -2.4599388 3.726628 9.719305 -0.8134308 -3.2517014 -2.6143434 1.5088102 -2.542205 -0.88141334 -1.1273404 -0.52442986 1.7398851 -3.2530777 -0.8984746 -1.2310427 -2.0702944 -4.1931105 3.8960588 -1.3547311 -4.269068 3.9400084 -0.026039451 5.312463 4.836979 -2.8745062 -4.268157 1.0876245 1.279239 -4.8978343 0.93362206 -4.974754 -1.6761432 -3.511002 -6.3919744 1.043036 -4.7742896 -2.1370635 -3.8433595 3.180923 -0.48509988 3.9404726 0.69283044 -3.156773 2.978325 7.501192 9.058823 -6.782524 2.1296272 3.8223464 0.6558738 -0.27129465 -9.496869 -6.3790884 -8.262326 5.7539535 4.6515484 -2.430069 7.3417225 -0.6282006 4.571855 -0.7384028 3.5888999 1.4273127 6.8934836 -4.484438 2.2183566 -4.231105 0.16807616 2.5005445 0.53532255 6.650098	Kresoxim-methyl is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
5233914	-2.07043 3.0279775 -1.9468337 -4.0513005 0.8351284 -6.501585 -1.6410813 2.1131136 -2.5786233 1.2623255 4.293776 -5.640559 2.0197906 1.4903667 1.8384469 -1.6078852 0.78536683 -0.7016592 -7.99507 4.37523 -3.6973712 -4.7401924 -2.0133922 -5.683914 0.71187943 0.792817 1.4813151 4.102593 -2.8860328 -5.319232 -0.78700715 -1.498536 2.6955872 4.999255 1.0067253 4.6731825 -1.1289274 3.240335 2.6270673 2.9078608 -1.7115258 1.6065632 0.64339083 -1.11166 -3.4760756 -0.26665467 3.8970885 -0.91609377 -2.1500802 5.1080456 5.28001 0.645746 1.5951226 3.590312 1.815305 -0.20537558 -0.65034676 -0.33074442 -1.3041655 -1.943109 -1.1017524 -2.9608908 2.2471168 3.743619 -4.627007 3.1061928 2.0880795 1.8546102 -2.7957423 2.8104792 3.2132406 2.4262123 -4.282975 -4.810095e-05 -3.6107 -0.9212165 -4.704668 1.6739233 2.784711 4.762359 -3.4960337 -2.573 -1.0732131 2.7000573 1.9189177 -2.7100945 -0.8282504 0.6244373 4.6604724 -0.78458005 -2.0053103 -1.5944664 -0.9039643 4.3933306 0.36070526 1.0512325 2.096673 -1.5398289 -4.951075 0.46472287 1.6557074 -0.88474476 -3.952628 -1.7682021 0.6723382 -1.3990548 -1.8431075 -1.3387897 -0.25237733 2.3176029 -3.6043754 -2.8957114 -4.1650877 -0.45786947 1.3313645 -3.015867 2.385186 2.010467 1.9923146 5.6025043 0.55182415 -0.4843577 -3.4958475 -1.89679 4.8404984 -3.852016 6.9293094 5.563481 -2.4250033 0.9263097 4.7152557 2.0778866 -6.0254235 3.4119036 5.758012 1.2286712 -3.2684724 -1.557637 7.4705305 3.9249392 -1.0747049 -0.7956735 0.6784454 4.1318874 8.991181 -7.384468 -3.150287 3.9719768 -5.0662394 1.1036726 4.376007 -2.2164094 -7.525057 2.539558 -0.66406727 0.20965762 3.9795911 2.2221534 2.066506 -4.4983225 -4.5681934 0.035336047 -3.0232844 -3.222879 3.120212 -4.895697 9.102647 4.5393624 -2.9802735 -1.9773142 -1.3746382 0.8571086 4.2114134 -0.44046617 1.484752 -2.114688 8.439052 3.3771515 -5.22012 -2.29827 4.7309437 -2.205377 -5.4002123 0.044473067 3.8053207 2.4422522 -5.2245436 0.37035578 0.86195964 1.6751161 6.379999 1.2938161 1.7255315 -3.6240602 -3.91129 0.3668741 1.4717402 0.26828963 1.7374694 -2.8036416 -2.2988958 -5.837263 1.1355667 2.205728 -1.3793004 -0.18938576 2.0062325 -1.3178687 4.3788223 1.6873624 -0.43914986 4.548939 0.5242636 1.1241666 3.9890475 2.3127356 -4.3155875 1.7090169 2.0504591 -0.44899362 0.85329527 -0.37010238 -5.3167 1.3846906 -7.299773 1.26804 1.4029831 -0.81300896 -2.1001282 0.60745865 1.2501802 6.668616 -2.039001 -3.8425949 -0.60969865 2.1900885 0.065172225 -0.024654556 -0.32596922 -2.3169549 2.0002701 -1.3306115 -1.0243382 -1.1315236 -0.050354406 -2.8127909 2.2338052 -1.7887197 -3.3097653 2.114387 3.6358025 4.7372475 1.4152397 1.1895615 -3.6800432 0.09823775 4.6115327 -4.3406324 1.1681567 -2.412769 0.10989292 -4.7555 -3.307878 0.94858164 -2.1033647 0.46985245 3.6794627 2.7204826 4.322905 0.17366765 0.08907698 -0.5292118 2.9371674 7.439381 6.4692254 -2.2205112 1.2357321 2.6373687 1.0981416 -0.86897904 -6.54521 -3.334551 -0.74496806 3.6653738 5.13082 -2.28972 2.301728 0.48652726 4.758386 -0.40529764 6.58212 -1.1780216 4.747306 -2.5088022 0.47867638 -5.0610127 1.3710083 0.43638888 3.323847 1.7491304	S-(5-acetamido-2-hydroxyphenyl)cysteine is a cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite. It is a cysteine derivative, an organic sulfide, a member of phenols and a member of acetamides. It derives from a paracetamol. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion.
86289286	-3.9216557 19.734127 6.7474546 -2.6975029 1.3015637 -37.485443 2.1158822 2.0055575 19.484291 7.393028 0.7493359 -9.842986 -18.249311 12.163596 6.642095 -3.2661002 9.15291 -12.837504 -46.26075 22.491262 -14.080465 -27.170298 -21.923256 -11.418836 -16.74689 6.0067415 4.291165 13.681764 1.5062594 -11.366019 5.8145823 -5.400084 3.618658 16.71486 32.177723 1.1323042 -8.753972 20.913826 0.9711894 -0.6757952 -20.116201 6.304938 -5.454411 -1.3448219 -9.758003 -0.80740297 -1.9273548 13.805409 -3.636752 37.14224 14.448232 -5.5232277 17.65451 3.4064724 25.488983 -0.84103686 -3.8566508 17.537369 -8.78918 -7.728987 6.9348044 -14.846521 6.940929 15.559544 -10.634625 -0.79077566 10.970802 6.8149395 -0.30110222 -10.058281 0.89985967 10.999049 -19.403801 8.186298 -0.9058958 -8.853161 -29.999287 22.071148 0.32224038 6.8143663 -18.621054 -13.27417 -7.8837214 5.5272646 10.14037 -5.6708517 18.861208 7.4839773 20.256588 -6.3674073 -2.7179496 -2.8592763 -1.4149375 4.8655057 -4.6019306 -5.8621354 15.256968 2.88759 1.9356623 -4.0673647 19.681232 0.9283515 -24.687359 -3.7112439 15.604217 5.0675845 -1.9838997 5.6004734 4.070286 10.6011095 -15.16321 7.559822 3.6893926 -3.0019195 27.725128 -16.368881 -10.728193 8.892138 19.331951 14.1905985 16.484072 8.08924 -27.029459 -5.4872866 11.219375 -34.851494 30.395227 18.502188 -21.854708 15.567603 3.1198726 7.146419 -23.027122 30.368614 40.513943 5.8597693 9.381244 -4.8830814 31.902458 23.91368 -14.489285 -1.2132038 6.8361535 10.788414 40.834198 -18.004168 -12.800684 32.60137 -24.619928 4.297606 17.235783 9.071564 -19.731195 6.5017195 -1.1834514 12.426168 36.742554 22.237898 35.548016 -9.43175 -31.687962 0.767395 -19.300253 -1.7195677 11.768846 -5.659908 51.350105 11.168013 -19.273258 1.4771125 14.849076 20.801609 15.536252 -6.6327896 -6.736001 0.7498574 28.691214 24.90343 -7.2997556 -5.211461 -18.821774 1.7938517 -18.921797 0.3755148 5.876354 -4.5645056 8.174215 -12.86619 9.018453 0.042385858 13.562848 13.33955 4.761527 10.534252 0.8469975 14.290835 5.6875367 3.1831605 2.443439 3.0287192 -0.15257345 -3.189425 13.010904 25.006618 12.8880625 -1.0930078 -4.5836864 -0.39082694 -0.3044783 15.375063 5.824187 -4.2017446 -13.555992 -5.894268 -9.531215 15.324226 -5.1083384 1.9043078 11.901078 -10.102894 -4.5108843 -3.1279204 -0.69327265 20.06178 -12.583596 -19.183182 -17.671288 7.0209537 5.898357 8.895081 0.5222657 7.1150994 2.8620992 2.1452339 -1.756987 0.9846507 21.913128 -0.4532372 -24.964376 -12.165013 -4.727231 -2.2487795 -0.29678866 -4.768779 20.58302 2.6775463 0.60794705 -12.748525 -4.203397 -2.6564972 9.19681 6.5039 -9.407527 11.046712 11.690121 12.944397 0.8926574 -29.754927 -10.87751 8.190817 -11.461549 -12.005142 5.8623385 -2.4492445 8.0592785 -7.965623 13.644988 8.220251 17.717562 -6.0959115 1.7427468 3.4686277 0.71510047 -3.437769 30.57905 28.944836 -4.033621 -16.804173 11.776521 11.766366 3.0915968 -6.401908 2.3235505 0.4926407 20.69648 -17.540524 -11.162045 -6.0485263 21.528809 3.9434726 8.939747 -13.205364 32.68713 -6.7164598 7.3139296 -29.044283 -7.4139543 -6.5669136 15.350665 9.004413	Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-[beta-D-Glcp-(1->4)]-L-alpha-D-Hepp is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown. It is an oligosaccharide phosphate and an amino tetrasaccharide.
91850106	-5.7594647 10.725763 5.6997457 -1.1392566 1.0520124 -32.390587 4.1970873 -1.4116421 19.575554 7.359285 -0.6774559 -7.710665 -15.403411 9.724579 8.221471 -3.5671213 8.990978 -14.994149 -38.85604 17.99931 -9.655494 -26.591217 -18.312845 -8.078962 -14.456546 3.8362718 4.651674 10.116873 2.9451625 -11.189052 4.1362414 -3.2302008 4.973725 14.7361355 27.435574 1.0781286 -8.22835 16.76582 4.192679 0.70704496 -17.50206 7.5722756 -2.8341796 1.588247 -5.4376063 -0.7500488 -1.3703617 10.96933 -1.5810856 34.67314 12.17504 -5.042109 16.84191 2.4117658 26.232655 0.56069446 -6.336948 16.80859 -5.6978655 -3.2349308 8.021866 -11.69477 2.578586 8.926704 -11.014403 0.910653 8.181755 6.856781 -1.0181135 -12.474128 1.664904 7.402501 -19.142368 7.0555077 -0.1782408 -10.752749 -28.933428 17.754078 -0.81827974 4.457381 -17.615816 -12.166772 -9.233306 5.4541173 9.56197 -4.7795844 14.41142 3.7152338 13.4257965 -5.469314 -3.1878703 0.08023881 -0.19542316 7.294436 -3.7782874 -6.744663 14.951102 4.478233 0.7085663 -6.4998794 16.204132 -2.0236208 -22.550817 -1.0994334 15.217936 6.3259788 -3.0278242 1.3593924 2.4920645 9.276597 -13.063701 9.690653 5.138772 -2.9285147 23.641455 -15.940375 -6.034173 9.59541 16.779945 12.873101 14.628399 5.258274 -17.570309 -6.56999 11.375342 -31.99914 27.815166 13.542369 -20.744406 14.160444 0.14603658 7.9824905 -21.917852 27.8721 34.688725 6.7963943 7.7577763 -5.7449765 26.894712 22.94883 -12.401532 -0.71764356 5.101503 7.403906 35.671844 -13.138039 -12.640658 26.918417 -21.053303 2.8084118 13.714691 6.6502166 -16.303696 7.616669 0.3333068 8.20769 29.945915 15.824973 32.684944 -8.145983 -30.863657 2.0008137 -14.687804 -1.3275517 9.636142 -4.486643 44.958767 13.836845 -18.933142 -0.06663009 13.782714 19.09506 13.336127 -2.5714755 -5.1853023 0.44909436 22.209133 21.882608 -5.6913686 -3.661219 -17.218681 3.3233347 -16.642582 0.7434043 1.7510056 -5.9829683 3.561133 -12.552182 5.450953 -1.4507151 11.72355 8.752654 4.960775 10.290355 2.2623422 11.197858 3.2061377 2.0252106 3.9775305 3.7277677 0.28238443 -3.0632217 8.8114805 22.25925 7.763297 -1.5009917 -2.9700065 1.0745394 -0.70077026 12.322982 3.5968847 -4.5716863 -11.845228 -6.1125755 -8.328434 14.484588 -3.806949 0.22760394 7.7468896 -9.232037 -3.0914156 -0.2674484 -2.1944985 15.518456 -7.0198765 -15.143925 -15.952941 5.5435877 6.7459087 8.300551 -0.18391249 3.9060223 3.5306516 1.931458 -3.913648 2.6240318 16.853132 -1.4784714 -22.737545 -10.598897 -5.0162416 -1.6459637 -1.4647813 -4.521879 13.761985 3.6702647 3.2461352 -11.738249 -4.498836 -4.1990466 6.1461844 5.859715 -10.027042 10.398669 9.821107 13.996892 0.7276724 -23.493198 -10.065259 6.4597116 -11.52464 -9.788658 3.1472063 -2.4283242 3.1453354 -5.8897877 11.459843 9.440306 16.934994 -3.6987154 1.4969366 0.22338596 2.8802412 2.0490394 24.069973 22.231348 -3.3072467 -10.760723 12.309979 11.230668 -0.6709664 -4.219537 4.7122145 1.2794628 15.70443 -14.669996 -9.3777485 -6.503074 19.843826 5.639439 9.126595 -11.032813 28.791317 -3.4364784 6.5158124 -25.422556 -4.59603 -6.15901 13.423954 6.6701756	Alpha-L-Fucp(1->3)[beta-D-Galp(1->4)]-D-GlcpNAc(1->6)GalpNAc is a branched amino tetrasaccharide that is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc in which position 3 of the non-terminal 2-acetamido-beta-D-glucopyranoysyl residue has been glycosylated by an alpha-L-fucosyl group (6-deoxy-alpha-L-galactosyl group). It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc.
17868	2.3855882 1.7161237 -1.1606197 -2.0631576 -2.9427123 -0.23653665 -2.9162912 -0.53838855 0.47928548 2.2721777 2.155841 -2.7794952 0.33823293 5.9826403 1.431401 0.3327401 2.9948435 -1.4249226 -2.838457 2.2642782 -1.9503402 -3.8134995 -3.3216102 -0.08693087 -2.984597 0.18877433 0.07209092 5.372882 -0.5166799 -3.0487096 1.4743422 -1.0188135 -1.741663 3.1614883 4.4628654 0.618807 -0.2870623 1.2490491 -3.012862 -0.05253358 -0.85295236 1.552033 4.8522754 -1.2385312 -0.99589217 -1.8478941 1.4805138 -0.33244398 -0.43097353 1.8690044 3.9152262 -2.9878361 1.5591336 0.4490506 0.44360954 1.7427347 1.1684141 1.6457098 -0.641553 -0.6888814 2.7491798 -3.475392 -1.3180087 5.5899878 -1.9315023 -1.394077 0.85318863 2.2992651 -0.23783198 -0.794178 -1.7717384 1.7427689 -3.4850414 -2.2349234 0.7101569 -0.8492385 -0.9791579 3.7874496 2.4334035 3.4171467 -0.24539593 0.84861046 0.7330166 3.5131667 0.76789695 -2.1170132 1.511674 -2.7740872 4.8464103 -1.5523148 -0.3267177 0.06853409 -0.84886956 0.557104 -0.7024586 3.5232086 0.42333645 2.2372122 -3.153649 -0.61210775 -0.33989346 -4.052265 -1.9747449 0.490398 1.9434968 0.8321957 -1.5867444 -2.9346232 -1.3118491 1.8505958 -2.0057054 0.06665638 -0.6677306 -0.13883 1.8330626 -1.0609694 0.58985865 -0.2415405 1.834699 2.8846998 0.8613524 0.81219286 -0.5533525 0.58822465 2.8735168 -4.0441046 3.42415 1.4488906 -0.2454513 2.200512 2.7850957 0.293683 -4.685245 0.5073774 2.8834095 0.9436504 0.36303294 1.160137 3.4208796 3.3195329 -2.0347068 -0.08024871 -1.892879 0.53729105 1.0131779 -3.9437547 -1.8401465 0.8573309 -2.0216155 0.18960735 -2.437004 -1.1128663 -4.801163 2.062662 2.3963218 -2.3742254 0.7192847 2.340073 1.3692662 -2.258636 -0.8805931 0.28598505 -1.3911196 -1.7106162 -2.9154463 0.138619 1.7235187 1.3832934 -2.1106176 -1.69361 -0.20584254 2.3668394 -0.28103775 0.4755142 -1.3247759 -1.6667114 -0.17733768 3.3283513 -0.735706 -0.31285554 0.0120828 1.7818148 -1.4731755 -0.0883153 1.6620047 -0.30749208 -3.2086678 2.8287666 0.30457208 1.8306267 2.1580248 2.6354942 0.4112442 -2.7181711 1.1258404 -1.1209203 1.5906906 -0.5429677 1.1247702 1.7435986 1.4158498 -0.04755407 1.328187 3.2149537 -0.1444152 1.5173489 2.61048 -1.8950609 1.7935802 2.231599 1.0029681 -0.13373235 -2.2650537 -0.9638634 0.377404 1.0495169 0.008449301 0.76809096 -0.15574574 0.21059117 1.3122635 -2.9382057 -1.4151441 -0.56231856 -1.6171308 -2.5106754 0.082576096 0.6638686 0.38385332 1.8019056 0.8075096 1.8688726 1.6133215 -2.8739734 2.8715022 0.5575602 0.43729198 0.31668916 0.6839558 -3.2220864 -1.9516736 0.9587226 -0.49890777 0.3980438 -1.5958235 -0.8183033 -0.35221672 1.5528077 -1.4775547 -2.298028 0.31714147 0.93907326 0.16634686 -0.0795099 0.2800241 2.0379164 1.3049504 -0.4259562 0.7822325 -0.043076128 -2.2002356 0.8478079 -2.9105554 0.29341224 -1.5523629 -0.3799901 1.2900903 -0.5040921 0.60853875 -0.17684042 0.63916457 -1.0861325 -1.9839188 3.248997 1.6836232 -2.6949759 1.2010657 2.4744728 -0.15552688 -2.3326397 -4.2802167 0.065759525 -1.352509 2.0235605 1.2790285 -2.0743756 -3.6913376 0.7783472 2.0676062 0.9666314 1.8946695 0.7255764 4.7843256 -0.3560903 -2.4042547 -5.118873 0.25870562 -0.7641754 -0.6155933 2.6574044	Alpha-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.
48040	0.4235014 6.1862793 -1.9050871 -4.5242014 0.88421655 -4.169589 -7.4974365 4.270546 -5.9743476 2.7316482 5.9637136 -7.259936 -0.009212226 8.607002 2.5736847 -2.148029 6.0677967 1.8734882 -6.826402 5.872813 -5.254521 -0.83684623 -3.99642 -7.583585 -0.8114128 -0.06105192 0.40184844 10.699938 -2.9075403 -5.12963 1.1784267 -1.1021583 2.6720881 4.526814 2.0528479 2.5787396 3.0737562 3.1802187 -1.5293983 0.12742315 -4.673072 3.0847657 4.6312757 -3.2749782 -2.6392033 -3.1534796 7.8183966 -5.0669765 -1.431718 3.432931 7.4294834 -0.23873958 2.6286945 1.7321336 -2.5664253 -0.08719912 -1.5267156 -3.2302673 -6.8267093 -0.94045305 2.1027923 -1.9015062 -1.1146947 4.4665985 -0.34837073 1.8205014 -1.5717194 0.5665664 0.26142353 1.8028891 -0.784817 2.6215954 -3.161101 0.9910725 -0.95818317 -2.0703704 -4.1866713 8.371014 6.416021 8.563355 -1.6861064 -4.8756847 -0.783863 3.555104 0.5823264 -4.372958 1.4021195 -4.6249804 11.393549 -3.7058141 -1.4580808 -4.559124 -0.1394956 2.5805516 -0.41169715 3.8066056 -1.7491512 -1.1824538 -6.4748363 0.90594935 -1.9303116 -5.301579 -7.8901935 -2.4268432 3.5725567 2.7377136 -0.31749028 -8.048061 -0.5283792 5.354308 -2.6220257 -4.162462 -4.4675536 -1.5614487 8.660619 -6.1673036 5.3903875 3.0033247 1.9812506 6.8464026 0.31651372 -0.9943093 -3.6957633 0.44776085 9.150476 -8.599518 8.008535 5.998018 0.13164595 4.613067 7.169979 1.3465178 -11.279063 6.3513513 7.817291 2.92749 -1.6268418 -3.041995 3.103748 6.993438 -2.6044004 -0.7391697 0.35756728 3.9679916 8.389308 -6.9228935 -3.9917355 5.2846847 -7.0068593 3.7147388 7.626284 -4.54206 -10.230887 2.1234028 -2.3732724 -1.140942 3.9665725 0.93008685 4.487667 -7.962365 -5.4907846 -1.8000293 -7.9194083 -4.4725437 3.7928908 -5.613373 11.378287 6.750512 -4.476245 -4.6033626 -1.8040327 -0.5751792 7.178793 -0.41298196 2.2098832 -4.1091647 2.25319 3.49518 -8.740056 -1.6253934 9.683086 0.01357054 -5.309745 -0.15873617 6.0303454 -0.28358737 -5.0252075 2.9764814 -2.6028962 2.829703 8.243879 -1.4943713 1.460947 -3.0655558 -6.1550565 -0.9963935 2.3153584 -0.07487339 1.1454505 1.2840931 2.5222545 -9.332714 2.2239676 3.76664 1.73818 2.79773 2.165199 -0.3106405 4.9274664 5.6381307 -0.8524233 5.2289376 1.7564237 0.43910545 5.5853868 1.5647241 -3.0488777 -0.49091533 -1.7931566 -2.1811717 6.3450384 -8.061006 -8.348846 -4.1445503 -7.1664085 0.5549545 4.5499716 -3.2481077 -0.36254755 -1.2485242 -1.1739843 6.0531216 0.63808894 -3.062994 -1.3317168 2.6184428 -1.4764718 0.6734868 1.1928545 -1.2912053 -0.19165164 -5.8762197 -5.61552 -0.16617474 -2.963508 -2.753475 4.857122 1.3731138 -5.768462 2.8023548 4.183364 7.0616055 6.7366977 -0.3395534 -6.310243 1.7904675 5.7242575 -6.007441 0.12269524 -8.274646 -3.727719 -3.0314682 -6.704654 2.9686098 -6.837031 -1.9069607 -2.776347 1.1046004 3.82922 5.154478 1.1192669 -2.9982233 1.2551421 8.532196 11.420684 -7.1427536 0.24099272 2.9779963 -2.063724 -1.6080898 -10.932099 -7.771292 -7.226376 6.3027377 4.3312316 -4.7457166 3.9535756 -2.1789963 5.4891176 -1.2803266 2.9164813 0.14344263 9.412994 -3.026786 1.3693694 -6.793668 1.5708854 -0.41901755 0.36343396 7.7912726	Encainide hydrochloride is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug. It contains an encainide.
5327116	-2.9239428 7.085934 3.2715056 -2.0648139 0.7901467 -20.000896 2.7963543 -0.30370274 8.710592 3.8320029 -0.5241965 -7.0023007 -8.72879 4.919713 2.544295 -1.6147261 4.045752 -7.7539334 -22.171764 11.377892 -7.625928 -14.62586 -10.036526 -5.7965574 -8.423961 4.8728557 3.5655468 4.206568 1.4891804 -6.216457 1.4157339 -1.8152184 3.6391523 9.499661 15.730122 0.5710395 -4.3580933 9.470152 2.1307187 3.752075 -10.809066 1.4160235 -3.2273602 1.6371019 -5.6656613 1.0783057 -1.2978816 7.43884 -3.2088654 19.082481 6.989077 -0.8145062 7.512401 0.9483354 13.99894 0.39335677 -2.7378852 9.618725 -2.6415944 -2.613231 4.168263 -7.5821285 4.4117126 5.402017 -7.5411067 1.2241458 3.75448 5.060757 -2.9276948 -6.668878 0.9538247 5.9465814 -10.732216 2.4243922 -0.6009094 -5.3896637 -14.197471 8.629804 -0.7236424 3.3485174 -8.932345 -8.160007 -5.873826 4.343015 5.4308662 -2.4560933 8.699117 3.5427065 6.4550033 -1.6583564 -1.3128493 -0.78786206 -1.9212873 4.3976436 -1.4411855 -2.5818172 7.5810385 2.8847404 -1.0584892 -2.1118395 9.632251 1.3430835 -12.157028 -0.9281322 8.546347 1.1055027 -0.38579848 3.7793794 1.3289944 4.207098 -6.658335 3.8939185 2.3923697 -1.0475975 12.284947 -9.18036 -1.3297551 6.078318 9.34157 7.6580877 8.40543 1.2350459 -12.13222 -3.0052736 4.740294 -16.166567 14.531522 8.435422 -11.004481 7.2152534 2.3804955 4.274317 -10.904106 13.528181 20.326782 2.3312554 3.5278308 -4.8677616 15.611479 10.421172 -7.121736 0.3762693 5.486098 3.9799361 20.755915 -7.161459 -8.208174 14.640125 -12.187276 2.5951061 8.826777 3.7903771 -9.24507 4.5300765 -0.03119944 4.8817515 18.257015 8.61457 16.998793 -4.919533 -15.77087 0.8571028 -7.615675 -1.4055808 5.1344676 -4.417024 25.893766 6.209787 -8.482203 -1.0306567 5.605552 9.887967 7.4452844 -2.0643137 -2.0225291 0.93258023 13.313094 11.631858 -4.9580803 -3.446728 -7.4240365 -0.08086708 -8.66846 0.2470018 3.111941 -3.3380527 3.5284047 -8.0520115 3.7447214 0.0052888915 8.625222 6.307094 2.7118347 3.4747798 -1.236763 7.9278483 2.4704583 2.5040116 1.9512167 0.54035974 0.04065895 -2.2782555 6.4196815 10.936437 4.0731297 -1.2041912 -0.697629 1.5695289 1.8358929 7.7507296 3.4072328 -0.51866436 -6.324173 -1.2930322 -3.0357077 7.811712 -4.292847 1.2937418 5.4313045 -5.7796836 -1.2785133 -0.45012748 -0.95315886 8.935835 -5.9538918 -9.4876 -10.333109 2.5752673 2.29539 4.9159064 0.40782124 2.5924282 -0.31234533 1.5933092 -1.6723878 1.3067083 10.289322 -0.7088319 -9.994836 -4.904804 -2.083527 -2.1615412 -1.6497114 -1.8683095 7.8532763 1.3614457 -0.6140645 -6.597994 -3.2543528 -1.3388528 4.6655903 4.266129 -6.1103916 7.8093653 5.002348 8.989984 1.2764316 -14.920203 -3.9439566 4.762159 -6.7600603 -6.1394453 2.4263566 -0.7828425 3.1768632 -2.3392835 9.4252205 5.815832 10.274855 -2.5318453 -0.7219706 1.1271732 1.9585657 1.3512913 13.980254 11.83793 -1.9065601 -5.907039 4.827924 4.1763577 0.36331636 -3.5971196 0.390177 -0.51817816 10.442612 -8.075027 -4.6462502 -3.1663716 9.839562 2.1764169 6.4954004 -6.951821 16.02068 -2.1263313 1.4533603 -14.787403 -1.7493682 -2.8314824 9.824554 4.142719	1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside is a 2-deoxy-alpha-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position. It derives from a myo-inositol. It is a conjugate base of a 1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-alpha-D-glucopyranoside.
5283525	6.9101033 15.040514 4.151225 -11.86534 1.003786 -12.139519 -8.136897 8.644847 -12.343682 10.466075 18.922842 -13.271287 5.8159976 -2.0503068 -0.70989203 -7.2424355 4.3705573 12.619376 -21.64029 2.6566682 -7.0692434 -4.9944525 0.08418207 -20.539362 -8.891956 11.398088 1.1708087 19.402235 -11.333737 -11.26543 0.9573799 -9.470009 -5.0523305 9.778448 20.28722 12.412211 -4.791556 23.643578 -2.053193 10.994578 -2.2422588 -15.886931 -4.098922 -7.124142 -19.838167 2.3230073 -1.7334299 5.5047936 -3.940589 10.213946 17.265879 9.10039 12.940557 11.550226 9.641361 -13.538621 0.10735863 -1.3644149 -1.5791078 -8.172688 -1.6064258 -20.665298 1.801428 26.33568 8.38498 2.8948529 1.4035361 -2.7353473 11.3206005 -8.944252 2.7828856 -1.9111052 -11.543116 9.506757 -3.2222898 4.2479687 -6.637801 15.282323 5.6345906 5.138003 -10.356405 -1.5751632 2.050085 16.131527 3.3999019 -0.6532399 5.3639183 4.9213686 23.770159 -15.410821 4.4354463 8.819864 14.204406 -4.0213237 -2.5264268 -2.03303 5.557943 -1.1205528 10.303671 10.899471 11.421284 7.4049134 -11.399258 -2.486511 -18.25784 8.852104 2.6398551 0.5437994 8.2717285 18.065948 -9.51842 5.3852277 -18.720535 -5.3188305 1.4431483 2.6442854 -9.888225 9.730734 13.161762 16.729397 25.561604 4.093603 -7.22893 -0.24954875 13.310747 -33.153572 18.14391 25.15037 -1.9660447 18.663282 21.496395 -12.905352 -9.828787 9.530411 18.23822 -6.1816783 9.529062 4.059706 25.611391 5.760344 -9.70963 0.9380677 1.5583222 8.937703 21.662905 -31.09789 -8.403806 22.905655 -17.500637 1.8612199 5.0085073 -0.43193638 -18.068747 4.2178836 -8.37357 7.2441254 9.06494 21.261986 30.889004 -5.436265 -21.929434 7.2456427 -10.198483 -12.598834 16.482096 0.7385311 12.007037 18.90344 -10.895887 12.933104 7.692068 17.05117 -1.2608745 3.9392598 -3.7965305 0.4995877 27.516075 8.321397 -18.015818 -17.761013 1.240649 3.697305 -9.478782 1.7472733 15.119866 7.420432 -3.9122577 -0.6023389 9.553668 14.281478 4.122767 25.312677 -0.15350372 -2.9738624 1.6168286 6.249281 8.574889 11.293519 8.090245 4.196615 -10.672684 -0.36504117 7.930687 5.194546 6.585194 -10.697059 1.7841632 -2.7629924 3.274222 1.9809995 -8.644223 0.79947567 11.50038 -18.077991 2.7707584 -3.2333708 -6.3800554 -6.8119736 18.871092 -6.863329 -9.069137 14.680032 -12.019558 10.040764 -34.178688 5.986466 -13.420961 -0.1718387 -11.679444 11.340572 6.4485254 5.672196 -7.9382014 -10.821798 3.138178 1.3496763 23.972488 -3.3329735 -12.992676 -4.904245 -2.7284265 -3.1856775 5.6199346 -5.5311804 4.8763785 6.8845735 -0.0623433 -2.7257588 -6.2887297 19.022137 14.225676 -0.13999899 -2.697017 1.8559731 6.0924683 -6.9589972 14.364246 -13.263755 -14.60208 -8.248199 6.1434183 -10.731509 -3.044984 -8.869726 10.852225 0.10910302 6.234947 -10.887594 15.173842 -7.4901533 -9.993334 -4.815434 3.2665164 2.4439747 1.8430065 26.382023 -6.4653683 -7.6378126 15.186007 -7.73204 -9.405659 2.7101321 -8.787363 -0.95072204 16.155712 10.44733 4.820137 -8.499211 12.675478 11.273068 13.928586 2.6964476 12.301564 -2.3293998 9.24548 -9.4485445 6.687722 1.1183419 5.8916473 8.83694	1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as heptadecanoyl It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
10412127	0.77768403 9.944513 -5.7121897 -6.461292 4.4277697 -7.620462 -12.766437 6.569342 -5.7601857 4.9158998 10.451728 -12.041269 2.2489827 16.05696 8.057525 -5.068322 4.6519704 -0.46820343 -14.7525625 4.8627844 -6.4749203 -3.7512264 -0.6218474 -6.7448106 1.2558717 0.99430716 -2.262025 9.613405 -2.4118533 -10.609912 -0.28144574 -0.46176386 4.9353304 6.7548723 -0.5093812 8.514191 2.6070087 5.1895485 1.7112725 -2.0617466 -3.0920072 4.8158793 3.901057 -8.044114 -2.8123422 -1.4967027 13.58025 -6.302792 0.35970312 5.358713 9.197836 -2.258868 4.786946 4.962838 -3.016469 -2.633915 -5.0059757 -7.8114395 -7.9314394 -0.39120117 0.94662714 0.46089017 -0.6477359 -0.90932965 -4.1434774 2.6483138 -2.327909 3.8680687 -4.7544084 3.4162946 2.5394058 1.4359156 -4.332635 -1.8070104 -3.8726854 0.47270718 -6.920644 8.067511 12.500559 10.95503 5.6247325 -5.267484 3.0922081 2.170533 -4.455812 -0.3038661 1.1254917 -3.1048257 10.001846 -5.0024204 -4.622068 -9.72929 -0.9698442 0.2613365 3.2166407 4.1416 1.6543605 0.79474 -10.785041 2.2858734 -6.4513617 -10.064478 -7.775648 0.07709384 4.74919 0.21266693 2.1397107 -8.670536 4.7479873 3.5404348 -7.0521107 -3.0655913 -6.6365294 -6.555725 10.555945 -4.512787 8.382494 2.1012824 0.48957098 10.847569 5.3228927 -4.208408 -7.831885 -3.4614768 13.502742 -10.704038 10.643255 6.28259 -0.1347433 3.3009794 7.9048104 1.6050457 -11.996617 1.6745743 10.2783575 5.510195 -3.7670135 -7.851111 2.9282475 10.706183 -3.433415 -2.213343 -0.99301684 4.2630005 14.628685 -8.616268 -4.3751187 3.9162476 -10.796173 1.3477061 14.401909 -8.215308 -20.568808 2.1959505 -4.483427 -2.1932638 4.0640297 0.9169196 0.2683036 -12.928347 1.9773479 -2.5459545 -9.476645 -4.268707 10.362734 -4.833623 12.980224 7.7715015 -2.8568287 -4.3609257 -0.87833774 -4.925238 11.164434 -1.8251609 6.9726763 -5.143365 6.846212 0.19543219 -5.973405 1.9741133 11.627442 0.15537246 -5.760686 -5.420113 6.2915645 1.0185694 -13.058924 5.492598 -2.9836512 0.2644952 13.796939 -4.16371 -3.7296956 -3.5605774 -8.387671 -5.6447935 -0.78567445 -3.0278993 -0.605383 -3.3720586 3.613456 -14.800735 1.2840712 2.9735246 -0.646223 3.846715 0.79048866 -6.916542 12.645113 4.6256204 -4.2039866 15.8054905 3.6872237 7.6950293 6.6589527 2.829034 -1.9762645 8.969299 -2.1036375 -6.3483405 4.8940787 -16.936724 -13.11852 -5.3232727 -10.624135 -0.11030422 12.705511 -7.847347 4.877846 -7.809021 3.841401 17.714752 3.5972128 -6.4108224 -4.6800623 0.41115364 -3.7252555 1.3551551 5.234096 -1.3459212 2.5329638 -10.313984 -6.3732605 1.1911436 -3.803841 -3.7830112 7.672044 0.42888382 -6.753805 4.507514 0.6701142 11.86303 10.648686 -1.6856458 -6.8685613 0.91179836 4.415206 -3.108076 0.676978 -14.180748 -0.48543894 -3.1747248 -9.273131 9.048798 -11.381873 0.7459569 -4.0654817 1.917602 -1.7399662 8.873312 3.8554513 -1.0482161 3.617829 11.464232 14.098463 -10.82978 7.8350286 10.547077 2.4172678 -0.560799 -9.371565 -12.211848 -4.5156884 12.575571 5.556844 -4.368286 6.802191 -1.5184975 5.4986773 -2.9303784 1.5950654 2.9112427 8.753398 -6.097876 2.4656575 -7.120025 1.3157341 4.3088574 -2.941115 3.6485138	Mauveine B is an organic cation consisting of 1,8-dimethyl-3-(4-methylanilino)phenazine carrying additional phenyl and amino substituents at positions 5 and 7 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is an organic cation and a member of phenazines.
71728463	3.3511727 5.4410667 2.0505548 -5.692084 -1.4764289 -6.391688 -3.2167022 3.2143278 -6.192581 5.6656365 7.924257 -6.4251547 2.8373976 1.1559756 0.46649548 -4.0533714 1.743649 4.7428164 -9.412449 1.9883213 -4.806986 -3.2783148 -1.1993011 -10.363238 -3.9800756 7.2737503 2.6839068 11.543019 -5.432062 -5.581173 -1.9141026 -5.894381 -1.9525536 5.5729704 9.05138 5.963469 -2.070701 9.6474 -1.699332 6.9809833 -0.40991044 -7.8642883 -0.10115667 -1.2627522 -8.532001 1.3204641 -1.1623654 1.3932256 -2.1854923 3.6352966 6.773363 3.7392523 6.198285 5.5878997 3.4887767 -4.866799 0.15830387 -0.2689529 0.49702105 -3.7913632 -0.06740767 -8.716415 -0.95337826 9.84157 3.7432919 -0.7374611 1.1417372 -0.43566972 4.8349643 -6.5563536 3.2324283 0.02313523 -5.5558553 2.7688239 -1.9777815 1.5754782 -4.0710106 6.1646047 1.8540847 1.9466896 -4.7003884 -2.065892 1.1450013 7.2733855 1.7336824 -1.0945494 -0.25503778 2.0412014 8.41455 -5.422858 2.1387267 4.345234 5.939958 -1.7163942 -1.4624457 0.2607604 0.61340046 0.24568728 2.6909525 3.5106075 4.3120136 1.7742203 -5.219516 -2.1418836 -6.994327 4.852842 -0.67629546 -0.082214996 4.290945 7.888895 -5.957126 1.8186626 -9.853831 -2.8834429 -0.12687531 1.4304723 -3.6797612 3.3734477 5.4006047 8.458221 12.075424 1.3873336 -1.2834063 0.32713765 5.4759064 -15.491217 7.152873 10.871792 -2.7642975 7.0043454 9.628563 -6.5902476 -3.5443938 1.8390312 6.246696 -3.8993313 2.9232304 1.5905094 11.799296 1.5045424 -4.587651 1.0771126 2.5141659 5.827941 8.843669 -12.98545 -3.4208837 7.83029 -6.28111 0.19311306 0.15104172 -0.9172823 -8.551442 1.7284981 -2.5628464 2.7231212 2.2278872 8.754752 12.568748 -1.4327328 -10.284234 5.0914392 -2.106708 -6.5019774 6.404157 -0.3138042 3.4531038 8.080648 -4.112408 5.9992065 1.6532636 7.986302 -1.7181182 2.119994 -1.8017782 0.8407867 12.115337 4.3731723 -7.169661 -8.440985 2.2448018 2.076406 -5.6491623 0.47314423 6.28656 3.3906667 -4.286698 -0.6145789 4.951503 7.6390605 3.3457818 11.632586 -0.23871276 -2.3403506 -0.032918647 4.575981 4.4455767 4.7134132 5.1048717 0.602438 -3.5893643 0.64990467 3.4179099 1.8440909 3.596507 -4.975777 0.6792922 -2.558416 2.5372558 -0.98807 -3.3452501 0.77913713 4.3199606 -8.853677 2.452034 -2.7920392 -3.2811496 -4.6690598 6.5103087 -2.9452553 -2.3576381 6.3745527 -4.080753 4.918019 -14.897546 2.1102176 -5.5975986 0.7011441 -5.2843843 5.705638 3.0817266 1.7133725 -2.4066157 -4.7068434 3.0486584 -0.8755024 9.964882 -2.9409947 -5.877392 -3.737352 -0.98081744 -1.858252 1.6897238 -3.387292 2.0594857 3.4513085 -0.5640081 -1.2966839 -4.003153 7.676791 7.484848 1.0234203 -1.5863771 2.731345 2.616426 -3.4381654 8.004997 -3.618997 -6.760917 -3.871947 3.8570628 -5.432896 -1.6160617 -3.3579893 3.8340285 2.2635329 4.5506616 -3.9699 7.3750186 -3.5539289 -5.2901645 -1.7953982 1.9526954 3.3025253 0.5158267 10.232908 -0.61115944 -0.5985646 5.027231 -4.882334 -6.0512447 2.9238768 -3.7502391 -0.99048245 8.032727 4.9181633 0.56834954 -2.6421754 6.9945135 5.1084514 7.103099 2.599727 5.2324643 -1.7445562 2.3247538 -3.2698681 2.6814435 1.3427515 3.867129 2.7606359	(8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate.
44611588	-3.0854833 12.222767 4.917155 -2.6806092 -3.7144146 -26.498299 2.008259 -0.84283286 13.608278 5.3660626 1.3457597 -7.4583097 -11.212802 7.0723886 4.5828786 -0.6937807 7.6597238 -9.58023 -31.078094 15.5726 -8.037525 -23.165293 -15.095746 -7.708193 -10.391456 4.6676292 5.627265 9.404309 1.919094 -9.81379 4.071592 -6.0563264 2.469709 12.825671 20.953789 2.4946334 -6.874971 13.75525 0.9030058 1.0668639 -15.398838 7.079988 1.1294394 0.04793325 -5.660438 0.61737967 -1.2249423 9.763477 -5.6617503 25.341015 11.700352 -3.034873 12.31675 3.87245 17.262028 2.630404 -2.655944 15.845283 -4.1351132 -3.4916642 8.7133465 -11.274466 3.2983727 12.051628 -9.256642 -1.4349469 8.853428 5.2043905 -0.95968544 -9.382493 1.6187302 6.6779256 -14.68598 4.0553637 0.64869845 -6.4924726 -19.208632 14.295909 0.80787367 4.6329694 -12.949681 -11.254698 -5.9656353 4.9191165 7.9870005 -5.834617 11.60822 4.3629026 12.41644 -2.6894066 -0.66708684 -2.1851552 -0.6158103 6.1706867 -1.8670777 0.19849403 11.426859 2.8034227 -3.4663105 -5.7179 13.391466 -2.1355762 -18.692955 -3.8385465 11.429066 3.019444 -4.548203 4.424972 1.6081259 7.7805476 -9.405351 4.850092 3.120169 -2.374615 19.69193 -12.270175 -6.604876 8.077434 13.881405 10.347229 9.520119 4.570473 -15.976665 -5.211027 9.583278 -22.2696 18.850824 14.480256 -15.604362 10.866837 -0.029974636 8.745567 -19.723082 19.559532 29.223295 2.7611215 4.9763384 -3.429485 24.944098 16.509134 -9.175218 -1.0025778 3.9277556 7.2604394 27.329197 -13.990507 -10.351792 20.311823 -13.72702 2.2387996 7.7767544 7.009549 -15.863361 5.436616 3.5483453 7.582309 24.720936 13.96186 24.441483 -6.887107 -23.021288 -0.6349974 -11.9974 -1.579325 5.0722437 -4.196446 35.75857 8.288564 -14.6829 0.8723254 9.38112 14.115819 12.44595 -4.1073976 -5.2765536 2.6112883 21.926598 19.645128 -5.3818793 -2.6276374 -12.850458 -0.058133803 -15.329516 3.7119954 3.265961 -2.1716776 2.7902527 -8.181659 6.2957625 -0.2572129 11.28086 8.573539 4.9019594 5.4417644 2.681472 10.552489 6.656213 2.872601 3.9079728 1.3220036 0.15899107 0.8179649 7.9373527 15.79267 7.9069796 -1.7179279 -0.18250799 -1.3826566 1.5004542 9.798069 6.8108506 -2.2661648 -9.188336 -2.8757677 -3.7967613 10.295824 -5.0306005 -1.2105579 9.00708 -6.533464 -1.2017583 0.2131666 -2.7086985 14.687985 -9.772127 -11.219264 -11.954433 7.1688185 2.6034136 7.850095 1.813802 4.1148376 2.3269036 1.4516809 -0.4831865 -0.6746761 12.625873 0.77934057 -18.992075 -11.465892 -2.9465022 -1.5129313 -2.502589 -2.3221185 12.234876 0.9716519 -0.26424685 -7.7520547 -5.261182 -1.8163674 7.631595 5.0336704 -7.91702 9.173569 7.506922 9.436935 1.8832191 -17.01452 -7.582928 4.9990325 -8.888736 -8.878372 3.3850272 -0.3444285 2.3192892 -4.3991175 10.196717 5.622123 13.6494465 -4.9683723 2.3208506 2.5196157 -1.6197914 1.7313583 20.007027 19.198153 -3.217234 -8.915313 7.309716 7.710593 -0.48621726 -1.4430263 3.46656 0.9032179 13.243219 -11.000647 -8.748645 -3.6287217 15.598559 3.7605836 8.931276 -11.806895 25.46355 -4.6625605 2.7547688 -22.687414 -3.9615724 -5.8704705 12.021513 7.555737	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-Glcp is an amino trisaccharide consisting of sialyl, beta-D-galactosyl and beta-D-glucose residues connected sequentially by (2->6) and (1->4) linkages. It has a role as an epitope.
242332	7.44951 4.226119 -0.6451945 -1.9180942 -2.5656323 -4.855763 -4.435061 -0.9803312 2.6825547 7.5568047 6.5451193 -5.0389714 -2.62071 9.001046 1.5706468 1.8551949 11.155322 -2.5784223 -7.8812633 6.1443243 -5.480034 -7.228531 -7.4293537 -0.14816573 -8.939526 2.3463209 1.084867 13.626956 0.2784467 -4.958584 1.7576282 3.811595 -1.0620971 5.363583 10.929027 -1.6951642 -1.3725235 4.245772 -3.6708572 -0.27017945 -6.702999 2.0971217 10.63445 0.42667097 -0.12757596 -1.7130038 3.2583702 -1.906162 -2.3691654 5.375214 4.468437 -4.488675 4.797279 -2.5638814 2.4404888 7.2360196 0.09807394 7.5803266 -1.8119873 0.3884039 6.787214 -6.601356 -2.6392374 10.099866 -4.043596 -3.3731837 1.2037829 4.4275827 2.277505 -4.4092345 -6.026407 2.1465952 -4.0237837 0.23390049 4.977824 -6.1126266 -2.111006 8.550194 3.2732759 2.8289282 -3.4441185 -2.0314908 -1.4983816 7.425413 2.3786683 -7.4383025 5.4291024 -4.7222958 10.293662 -4.6562657 5.8459134 -2.3438196 -4.10209 2.691715 -2.3746843 4.1582184 -1.8712124 0.5299275 -3.5286474 -1.974815 1.4040637 -8.563936 -8.282632 1.4106877 7.7858334 4.803798 -8.089371 -6.9492235 -6.3667593 7.8532577 -8.175811 3.7299685 8.71603 0.014170691 7.8140445 -7.002534 -0.5337282 -0.48919815 5.601147 6.6897655 2.6514452 3.24063 -4.091723 -2.82052 6.8561463 -9.299234 8.40375 2.982832 -5.5965114 7.379028 1.39196 2.4906373 -9.094495 2.711665 7.4530106 2.2132986 6.820116 3.065781 6.306836 6.784221 -5.7603188 1.1230848 1.8260533 3.731403 -0.09111331 -1.8201947 -6.3105345 6.5544214 -4.436073 0.891087 -2.8908644 -0.3104733 -4.056773 2.0833266 4.8570123 -1.8412523 5.8319435 3.7306564 6.292989 -3.493303 -7.3502955 0.7569602 -7.0938225 -2.6315053 -11.883188 -2.396129 9.488941 1.5813197 -3.8293128 -3.2589111 -1.3293574 2.9578989 1.6305479 0.8385308 -3.1071017 -1.9117022 -0.9107031 7.8880987 -1.5318 4.089283 -3.7998865 5.690738 -6.5667286 0.5404968 5.101834 -0.4697867 0.24395357 -3.0163665 2.52481 2.5194259 7.5129004 5.973501 4.657651 -6.5826206 2.695983 3.6230357 5.2983723 -0.28291714 2.3330135 4.0828443 5.29652 2.4344492 5.343607 5.966816 5.7945957 5.6920147 2.2424498 0.05261199 0.7357848 6.3568373 0.30516496 -1.5652506 -6.005294 -5.3254333 1.6996218 3.5677092 1.578166 -4.741819 -1.9854349 0.24954416 5.444444 -6.639066 -2.6921287 0.16033709 3.4543967 -7.5118318 -4.636938 -0.035878748 0.1814552 6.156181 -1.7007158 -2.541799 4.95069 1.4141788 0.65053576 3.7977653 3.5725267 1.6802651 -0.8758052 -7.5016584 -6.338743 -2.4708738 -3.9823372 2.3918285 -5.282061 -0.5288252 -1.1462638 5.2370124 -2.0257854 -5.3861027 2.013588 0.5743851 -2.2476373 3.6927161 0.59200984 8.8921385 4.848837 -4.8011312 0.30342028 2.1512496 -6.9146543 2.485671 -4.062002 -0.49438167 -5.20794 -4.884682 1.2816341 -3.1454911 5.750105 -0.0910195 -2.3841252 -1.2444607 -4.2597265 4.4452033 8.085333 -0.29453883 -2.4280102 -3.829881 -2.586233 -6.589702 -7.0348525 -4.650633 1.9610571 0.36758128 -1.3473014 -8.181268 -12.117284 -2.6962092 9.5370655 3.9139557 0.7733164 -3.2833016 11.7685 0.9161702 -3.1102805 -10.226831 1.4021513 -3.2495847 2.0041103 5.1447244	5alpha-androstane-3beta,17beta-diol is an androstane-3,17-diol that is 5alpha-androstane substituted by beta-hydroxy groups at positions 3 and 17. It is a metabolite of dihydrotestosterone. It has a role as a human metabolite and a Daphnia magna metabolite. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and an androstane-3,17-diol.
86863	1.0555708 4.7861896 -1.353762 -1.5683745 -1.9661791 -2.6369238 -3.9750907 0.89704865 -5.200902 1.7421024 2.9372962 -3.1508048 -0.21219906 2.7754953 -0.3121432 1.0834873 2.7946384 1.1868224 -3.2847927 3.827912 -4.4611483 -0.05546269 -1.5946473 -3.9085736 -1.8376923 0.28396562 -0.1815303 4.541995 -0.7436297 -2.0895824 -0.1860563 -0.14366436 1.7042004 2.9375086 2.0825953 1.0725788 1.161608 0.63676494 -0.9179082 1.4765719 -4.3830276 2.4231188 3.5313563 -0.6126945 -1.9479727 -0.94791603 3.5785909 -1.4768686 -2.4748423 1.5848428 4.4470096 0.56586295 -0.22169164 -0.016814683 -1.4572152 1.3767637 0.14282367 0.2896837 -3.3721592 0.20427443 0.5610709 -1.3502645 0.35219663 4.306215 -0.8926236 2.1758232 -0.8059661 1.2965428 0.7600753 -0.82719815 -0.99149597 5.3625026 -1.7566133 -1.4500806 0.36235952 -2.3869395 -1.7952815 5.7229304 2.564044 4.4291306 -1.1772299 -3.089633 0.49654984 3.282421 0.84436977 -4.214661 1.4684149 -1.9293882 7.7274466 -1.3798268 0.33156145 -4.6971474 -1.736918 3.5360548 -1.6428285 4.195051 -2.5998642 -1.5937184 -5.2221684 -0.48341095 0.069816545 -3.9365177 -4.392284 -2.7486763 3.6097977 0.4368109 -2.992941 -2.464442 -1.7070303 2.7726307 -1.0175644 -3.5731552 -1.4402274 -0.34101444 4.7002215 -4.4820757 2.0171733 1.4518756 1.734905 3.5166454 -1.3768137 0.648712 -5.0017653 -2.2451987 5.58494 -4.938943 5.0712132 3.9841132 0.57703745 1.4248599 3.5871587 1.5991797 -7.510346 3.4872952 5.5155163 1.5462788 -0.13278505 -2.5592437 2.0067933 2.2636998 -1.4949421 -0.24297906 1.5493678 4.6567264 6.0391517 -3.4932857 -2.0109658 3.5948308 -1.9814433 2.4291608 2.0602245 -2.3276312 -6.4426703 0.88720196 0.32555562 -1.0043082 3.7173672 0.1466921 2.0158744 -5.0996513 -2.158115 -0.70851713 -4.863861 -2.5362978 -1.3488725 -3.6541586 8.255834 2.6589348 -0.91774124 -2.529916 -3.1408696 -0.9950249 4.1553364 -0.7124106 1.3050101 -1.9169511 1.5784017 2.1320186 -4.804243 -0.70128536 4.6370335 -0.4184983 -4.349525 1.2087336 4.520408 0.1979363 -2.0931559 0.5366471 -0.8252084 0.62678397 6.0527573 1.4389712 2.8641229 -3.983749 -4.1524196 -0.25155103 3.1375728 0.34773937 -0.60295475 0.11893697 1.3716648 -3.3261528 2.2856662 3.4819412 1.7701254 1.7993402 1.7437491 -0.442599 1.9856678 4.4829845 1.6655369 2.212083 -0.021401912 1.3068086 5.468019 0.8379971 -2.218053 -1.9785144 -0.57669926 -0.70495135 3.5922444 -4.0214205 -3.6559353 -2.9519744 -4.9085093 -1.1882095 1.2194694 -0.6569827 -2.0136354 0.82397497 -1.2233897 3.3902001 1.4046718 -0.24872857 -0.402977 1.188591 -1.3407475 1.3969916 0.25440788 -1.9765079 -0.65281945 -4.1822963 -3.5959404 1.0892991 -2.397364 -2.5064466 1.7372774 0.7783104 -4.0825453 1.1788718 3.1345496 4.340295 2.0050511 0.5044297 -3.2028258 2.525187 3.987573 -4.8827496 0.5921911 -2.708715 -4.424636 -0.43714124 -3.728026 1.2332965 -5.6114163 -2.1698296 -0.98380107 -0.89155734 3.592858 2.6335564 0.42393163 -0.78821903 -0.60085356 4.717365 7.004207 -3.6229706 -0.9694881 -0.40473378 -2.7353778 -2.6683567 -6.19721 -5.3123693 -3.6456032 3.1500096 2.2714815 -3.6138172 0.6829907 -1.652794 3.6408913 -0.022793509 2.4962947 -1.5164394 5.295871 -1.5967788 -0.18004885 -4.777982 0.32951754 -1.5355513 0.49851704 3.5573168	Ritalinic acid is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid and a member of piperidines.
25201178	1.7660866 2.459757 2.4893513 -0.9502547 1.1541581 -2.0733554 -0.07397569 2.509126 -0.42919898 2.813816 3.8412597 -1.5207833 -0.14445591 0.03246638 0.07007119 -2.3503964 -1.5292795 -0.07556337 -2.1243773 1.6619651 -4.1691666 -1.754319 -4.391143 -2.551589 -1.7625747 2.6885657 -0.15068063 2.1348546 -2.0115352 -2.1133814 -1.9752042 -2.251142 -0.0783398 2.0781589 2.758234 0.86329216 -0.5572973 2.7413738 0.41138226 1.1665759 -1.9701 -2.7994893 -0.044890583 -0.15004301 -2.46159 1.2728388 2.5874507 -0.7446924 -1.9964064 -0.49174914 4.93349 -1.7854944 3.1178772 1.6145374 3.0692325 -2.1135218 1.0332639 -1.2538908 -2.0698233 -0.88156956 0.44824538 -1.8236804 0.5659776 2.5955474 0.4482001 1.0229614 0.11853163 -0.26821727 0.36201903 -0.7012865 0.0499203 1.1198453 -2.272656 -0.20796576 -0.743145 0.15651025 -2.7346842 0.34148175 -0.2752214 0.7181009 -1.2591474 -1.6060048 -0.45458782 0.027193964 -0.24894126 -0.88444585 2.3926907 2.0786076 1.7130647 0.8973621 -0.5366264 1.2966025 0.6155368 -0.5297626 -2.939161 -0.21793719 2.5162632 -0.5927014 1.4745404 0.5829914 1.3489827 2.7309787 -0.65193903 -0.2982599 -2.090087 -1.1833056 1.2420986 -1.1028547 2.0724006 2.9472146 -2.8506708 -1.5207105 -1.4540665 1.317531 2.0142348 1.4086221 -0.29550785 -2.7424843 2.1084313 0.7610663 3.24584 -0.22767618 -4.762592 0.22956397 0.5197489 -3.3344533 3.578234 2.3410954 0.8607592 1.763518 2.4814801 -0.13748632 -1.0559669 1.9571259 1.1577531 0.70224303 2.7059934 -0.0066030025 3.2169883 0.9428581 0.73526275 0.9317452 0.6377834 2.7762225 3.6472435 -1.8513987 0.7392001 4.486977 -1.5433795 0.85617507 2.0603817 1.8603244 -3.0758328 -1.9083343 -0.124514446 1.2959919 1.2357231 2.6924114 2.3586245 -0.47700602 -1.8855808 1.7598757 -2.3713326 -1.5572165 1.6853791 -2.8026466 1.5050726 1.8940012 -3.9200668 2.1363475 1.3988861 2.1976264 0.2690356 -0.9409032 0.43863449 -1.7202579 4.069614 1.0941689 1.6636044 -2.3109965 0.33878285 1.0629659 -0.8648789 -1.5633724 -0.004328415 0.31411552 -0.8007853 -0.48881328 1.8011322 1.2393702 1.7411611 4.499261 -0.4949533 -0.37606373 -3.5923789 0.5614498 -0.17834 0.5608616 0.15213302 -0.03904789 -3.8834167 -1.8807954 2.0307155 2.9595408 0.5036938 0.7318133 0.1096073 0.47792065 2.2392972 2.0814323 -1.8638158 -0.034050815 0.3031144 -0.6881009 -0.60509515 -0.3511802 -1.3129468 1.1477101 2.9862525 0.9862214 -0.5512263 -0.038032174 -0.85802585 1.6537648 -3.0248127 -1.9444224 -0.047685303 -1.361485 -1.4801192 0.04809452 -0.24089369 2.544357 -0.67604876 -0.075387485 0.9266022 -0.40058154 3.2048 -1.136939 1.0446883 1.1857136 2.5812721 0.13932142 0.31029052 -1.8492948 1.7677737 -0.8376434 0.29326785 0.4382352 -1.0868592 0.4442778 1.6930357 -0.459401 1.5131854 -0.1090927 0.76053184 0.22012189 0.59802914 -3.8383818 0.12123202 -0.5852681 1.9072268 -0.022155255 -0.621693 -1.5274447 2.3447926 -0.35704246 1.0034964 -0.33686137 3.2212148 0.11268519 -0.93809056 1.404877 3.3286583 -0.022279203 3.4175332 0.0059152916 1.445895 -2.7498498 -0.51986396 -0.5199814 1.8496137 -2.8335598 -3.3174627 -0.195937 3.2190125 -0.9415519 0.41064766 -0.466693 0.6254865 0.6704345 3.4930756 1.2751831 0.7407137 -1.6785269 1.7343503 -1.7954531 -1.1708614 1.462685 1.3175721 0.5722047	Cysteamine S-phosphate(2-) is an organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group. It is a conjugate base of a cysteamine S-phosphate.
6938788	-1.0980735 3.2797701 0.37105757 -3.444077 -0.4815085 -5.6883535 -3.02901 2.5287654 -4.5048776 2.5973701 4.846609 -2.614598 0.8246053 1.7969548 0.8706882 -2.6155114 0.34597442 -0.085395604 -4.5295453 2.1773708 -5.1754704 -2.4867988 -2.0358553 -3.7518075 -0.9911395 0.07524222 1.4043094 3.2937212 -1.0350916 -3.981905 -1.9213861 -3.298747 0.5881391 1.0031284 1.612086 3.6968992 2.3235567 1.3642066 0.25830188 4.306476 -2.656199 -1.0696077 1.8513857 -0.8177009 -3.5072231 -0.5584022 3.4556751 -1.0711166 -2.1635525 2.3588486 5.682216 0.99503696 1.9335359 1.7601466 0.6679219 -0.3326533 -0.22042432 -1.8893653 -3.28835 0.90394115 -0.08475268 0.38371322 1.0938344 1.2197074 -2.1353614 3.8598037 0.5911004 0.41081637 0.7381147 -0.84133756 0.443409 3.58892 -3.1074624 0.3074602 -2.7317586 0.028726056 -2.3831964 1.228574 0.4749264 4.2982893 -1.8084853 -2.858375 0.68679917 0.7703626 -0.07633211 -2.0657022 0.38550392 -0.08329441 1.9859647 0.72995806 -0.74733096 -1.7698936 -0.67139333 1.465751 -1.2346294 0.3419711 -0.61637074 -0.4349112 -4.961703 -0.5489193 0.16362418 -0.53040123 -2.8218977 -3.0010803 0.72949415 -0.7243977 -0.0936618 -2.3434296 1.2099255 0.8009372 -2.656933 -4.3076878 -3.7494564 -0.84050995 2.2898173 -2.3109853 3.0767536 1.9458925 1.2967378 2.624473 1.7768174 -0.6913491 -2.4651916 -1.0755737 4.1795435 -4.8045025 3.9423547 4.938822 0.22944003 -0.9792603 5.166565 0.83836603 -4.8061943 2.8076985 2.4625564 0.9687435 -1.7124329 -4.602258 3.0752757 0.96883774 0.038432956 -0.51908576 0.72652566 4.6307273 6.5920877 -4.476761 0.37447712 1.6981357 -3.199511 0.4312901 4.792641 -2.7825375 -6.2344294 0.40983582 -0.356597 -0.4962883 2.9318886 -0.42966098 1.8687558 -3.6556067 -3.7908669 1.2331661 -1.6573539 -3.2488368 3.0054288 -3.034867 6.1844387 2.4338005 -2.6034224 -1.5177652 -1.1681843 1.2635187 2.5515764 0.036679726 1.596936 -3.4217017 4.750651 1.244886 -4.6303697 -4.8805566 6.080014 -0.6234571 -3.5721266 1.1210877 2.2081754 0.054889828 -4.3413134 1.4802319 -0.21011314 0.83498037 5.530227 1.4831871 0.7457351 -2.3300843 -3.6958659 0.08200096 1.9887921 1.0450635 0.116514936 -0.79250956 -2.2821944 -5.025384 1.3169861 2.918708 0.06447479 -0.06375861 2.181601 0.24907717 4.2184973 2.2716029 -0.5938439 2.5594122 1.1632892 0.1653534 2.4534123 0.17720605 -3.4179482 0.15691626 0.30041152 -1.5971532 0.8743302 -1.7432879 -3.979451 -0.27716726 -5.0160384 1.013753 2.449184 -0.5210341 -2.2539756 0.19823554 -0.18479314 4.135646 -0.74037284 -0.7954327 0.12485291 -0.69709283 -0.21997671 -1.599877 0.046810076 0.46780866 0.8698635 -1.4966178 -1.3972296 -1.1562294 1.1166267 -1.9886585 0.2467929 0.4204187 -3.8193448 2.265831 2.4056776 4.3553224 1.6812221 1.0525985 -2.6322212 -0.6983808 4.376739 -3.0394928 1.2864541 -2.2487822 0.12140545 -2.0795717 -2.443133 -0.16419438 -3.1001742 -0.26201224 0.694736 1.5976543 3.0604215 1.7053902 0.035243113 -0.7002368 2.1189578 5.048046 5.601122 -2.354053 3.1081874 3.1112874 -1.0084369 -0.6945139 -5.105214 -3.289448 -3.9588907 3.9098148 4.003623 -0.7591256 2.5686603 -0.34802577 2.857074 0.19018902 4.508573 0.85330534 3.078238 -2.2358682 -0.3142426 -1.656945 -0.30369925 0.5185948 1.754545 1.7645893	N-formyl-L-phenylalaninate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is a conjugate base of a N-formyl-L-phenylalanine.
50201	0.17921506 5.754745 -5.837278 -3.8736217 -4.8063903 -6.810529 -5.216954 1.9641404 1.81479 -0.8284038 10.968163 -10.156849 1.7855041 17.075533 6.733421 -1.8062702 11.462051 -0.57260174 -17.629139 3.457342 -1.4649594 -10.140433 0.10577975 -5.725412 -2.826242 -2.4658833 1.3472568 17.390663 -2.0235314 -4.5065227 1.5218714 -4.725848 7.9487696 7.9598384 6.861395 9.623926 3.0732691 3.0876174 3.5230467 -1.8137324 0.8870479 -0.4655018 -1.9293101 -13.876573 2.5489872 -2.587801 8.654047 -8.077486 5.129272 5.3509474 7.1488485 -2.6757529 6.780704 9.334701 2.3585286 5.359255 -8.618697 -4.8661957 -3.7441697 -4.2002444 0.56937146 -3.013515 -2.409742 6.4111795 -3.2481232 -0.11030123 4.643597 6.5285406 -0.027324883 3.9155807 6.2873006 -1.7009612 -4.9100857 -2.1453102 -2.6900609 -5.13111 -9.530771 12.125308 14.304387 10.791764 -2.1598282 -6.8839517 -0.67101055 2.7778077 1.5745575 -3.926712 -4.2872477 -6.088344 11.196913 -3.2031252 -5.2252765 -3.4755852 3.2838588 0.6018296 -0.8050586 5.228762 4.3118334 3.375093 -3.6711287 -1.5738311 4.7298713 -13.691916 -11.320491 -3.737847 0.74960333 2.943342 -0.24740028 -3.5614905 5.225579 -3.15097 -4.2077146 -0.07463067 -6.2130733 -4.0993023 4.716919 -4.2176123 0.35350043 0.26201075 3.6822581 9.84398 5.9205666 -0.15940976 -1.4647472 -2.9748602 8.00216 -11.269723 11.611583 2.0042033 -7.303394 4.4958663 3.7491708 0.6087346 -14.60409 3.9531665 12.980623 5.2291164 -1.1481546 -1.8506899 9.2990675 12.40601 -3.4310462 -4.138708 -6.563402 7.059419 8.670861 -12.224064 -3.889898 3.8923368 -9.090677 -2.7486253 4.519871 -2.5020032 -21.948345 4.9540524 -0.3321633 0.28811827 8.3727455 2.4388604 1.3290703 -8.656676 -7.8631287 5.0812263 -0.85033 -7.1594005 8.22791 -3.5017645 11.754795 11.565915 -5.9728947 -5.9654984 -1.5476277 7.271001 7.479943 -2.7466276 -2.0598211 -2.1877377 5.7800827 3.7227535 -2.4979298 1.4516978 3.310651 -2.2475147 -10.671302 -6.5918293 2.64068 -4.551814 -12.059648 4.704146 2.4697556 1.226982 5.944936 3.8249686 2.7653406 0.06476201 -4.061474 -1.6981351 5.196683 -8.655495 0.71564573 0.32486284 1.0232642 -7.621823 3.3600514 5.959408 -1.6590117 -0.35728383 0.20978686 -4.6659036 8.07772 1.5900092 -3.838046 8.247617 2.7697964 -4.092456 3.778109 -0.9624132 2.8679872 2.8195827 1.1907963 -0.77864337 3.073571 -4.6252203 -7.743581 2.429521 -6.0033956 -1.3891271 7.6724806 -6.7924123 4.037561 -4.161262 7.764287 9.481709 3.2101414 -3.5792134 0.92686915 -0.2060478 -2.963175 -2.1992722 -2.535284 -3.6648152 -0.7208504 -5.883671 -5.50342 -0.8124293 1.8880856 -0.09483954 4.304768 2.2770226 -4.3713813 0.58418024 0.582031 7.0749493 5.7141905 -0.11827877 -3.1466532 -4.0900292 6.1231313 -4.848874 2.5366826 -7.3817987 -0.37726647 -9.948146 -3.9782808 1.6328082 -8.609172 4.5108213 2.1795306 3.625072 1.9347545 3.8557382 4.566595 -5.037368 4.881533 12.722903 5.942895 -3.9291296 5.5444803 10.059076 1.7914048 -2.216867 -19.076437 -1.7845001 -9.608677 8.338763 6.6780696 -6.537484 1.7115347 1.3710372 7.8270097 0.22063547 3.2444386 2.6439064 8.363824 -3.8673654 1.6885638 -7.0689526 2.7673087 1.7436343 2.141507 4.1754646	Mollicellin E is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at positions 3 and 9, a methoxy group at position 8, methyl groups at positions 1 and 6, a 3-methylbut-2-enoyl group at position 7, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, an aromatic ether, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol, an organochlorine compound and an aromatic ketone.
5461029	3.8541522 3.253898 2.37063 -9.575386 2.8581424 -5.351003 -2.7432134 8.39835 -7.4377275 4.148499 6.292221 -10.939282 1.298854 -5.6443853 -3.566507 -6.2331185 -3.6132169 7.6129284 -9.823155 -2.2530599 -7.644832 -4.5097866 0.105376825 -18.105368 -2.13951 11.724706 0.7379089 10.086613 -7.476904 -6.349539 0.6534176 -7.303085 -0.24361645 7.396367 7.5583024 7.069631 -7.5792413 19.529818 -3.291727 11.192467 -3.7567432 -13.373656 -0.021709595 -1.9069393 -12.850327 -0.33240095 -4.27961 3.8377995 -1.0439689 7.7734294 9.304093 4.9056582 7.8150716 8.218718 6.109099 -10.074604 2.778232 -3.102969 1.3824922 -3.2215 -2.606663 -14.08814 0.26793993 15.763568 9.533456 0.3143603 -2.1402967 -1.9894043 4.158651 -3.4028745 -0.5038823 -3.6855555 -5.2312803 7.7203007 -3.2481577 0.061534017 0.25803825 6.3772583 0.8004977 0.89891493 -8.889747 -3.5755503 0.5075828 8.569177 2.8087816 -0.016986094 4.073858 4.598762 13.94686 -7.269604 3.443733 10.56388 7.2112756 -1.9612448 0.8624109 -1.9602889 1.795506 -0.54481846 7.265685 11.020439 7.253051 6.4076552 -6.225972 -0.52107394 -12.87663 7.854526 3.2558618 2.004434 5.634912 11.882123 -5.725793 9.619076 -10.069708 -1.7767398 2.0409057 -1.5445063 -0.24325627 3.9474845 8.0096245 12.607661 15.930195 4.985045 -10.113182 -1.1925317 4.000363 -18.256977 7.6701555 12.848147 3.1038334 6.9184732 15.263204 -10.8917265 -4.314867 4.6138616 7.7150974 -3.1514614 7.666364 3.8255994 17.18238 -2.346619 -9.29419 2.235558 0.6811589 6.8377857 14.155629 -19.058912 -7.1003594 14.346376 -9.719517 2.0775144 4.5136223 -0.1619066 -7.951166 3.1070745 -8.029684 5.199932 7.9497805 13.25331 18.324812 0.44445983 -12.65661 3.2184057 -7.724928 -10.133855 10.208751 1.4050369 6.234401 12.869641 -5.5700774 10.169196 5.156618 10.653521 -2.4100184 1.2278777 -2.9648714 -1.3531475 16.889898 5.865467 -16.345009 -17.946854 2.63771 2.1935906 -5.5809555 1.9162934 9.470147 5.9163923 -3.2652068 1.1838117 7.179311 13.097671 3.5088396 16.755941 -5.259256 -0.22778437 -2.7263916 2.0862849 0.20214012 9.93866 7.4233165 1.6310676 -10.6360035 -1.5903865 4.639252 5.126226 1.7305511 -11.942389 1.5840403 0.96704143 -0.21605146 0.7693374 -6.528383 -1.5450511 7.5083346 -12.801278 1.2263869 -2.8245692 -11.011315 -2.8747277 10.926461 -4.6698785 -4.5183063 7.2457757 -7.2376738 5.997066 -24.307735 2.6305103 -5.5719376 -0.3859796 -9.704227 10.219785 -1.377967 2.2605305 -8.424607 -5.6105213 0.7400012 0.93302566 15.283134 0.64992225 -4.385927 3.237382 -0.79766953 -5.218874 4.160725 -3.3270853 4.3469267 4.7197843 4.622569 -2.9634755 -5.502014 9.564956 8.012726 -2.102642 -2.369559 3.1300862 1.3660498 -3.5433402 7.718695 -10.394425 -9.637152 -6.922507 2.077786 -7.7025104 -0.08859798 -5.916451 7.012697 -0.20198983 -0.023323298 -10.482446 10.260508 -3.8830283 -8.269477 -5.1623063 3.4340665 4.520913 -0.6144248 13.934596 -5.126787 -5.910686 8.859203 -6.675517 -7.436412 -2.5182593 -4.623607 -5.124099 11.120014 5.4003854 2.6871738 -0.37944508 7.956907 7.4223886 12.195443 4.065081 6.89454 0.81773525 4.4511094 -9.594899 8.431429 -0.9651097 6.7452497 7.245298	Octacosanoate is a straight-chain saturated fatty acid anion and the conjugate base of octacosanoic acid (montanic acid), arising from deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of an octacosanoic acid.
91825701	-5.6408668 18.783985 8.178856 -8.437768 -7.735408 -37.555557 2.6289291 -0.65974385 15.1054 8.789086 5.0525455 -10.233672 -14.264104 4.2478814 4.545364 0.6890113 11.881671 -12.167963 -43.16413 23.644913 -13.208721 -37.453148 -22.368723 -13.076235 -12.854574 7.8614836 11.402335 15.5151 0.88911 -16.495228 6.394562 -13.459377 2.119297 19.876293 28.048107 7.855376 -11.251116 21.895466 -0.08387326 4.7245474 -21.864326 10.409769 4.6800346 -0.8539451 -9.674319 0.6569389 -1.5443717 15.149431 -11.207807 35.058964 18.829556 -2.8267026 17.430971 7.491749 22.354548 4.371943 -1.7518905 25.9321 -5.329023 -7.0554013 14.091025 -16.46518 7.3990545 19.699568 -14.063089 -2.001856 16.084547 6.61504 0.59427 -11.781405 1.8306423 10.995077 -23.293396 4.031211 -0.56093895 -8.993188 -26.110048 19.830694 2.1131744 7.917604 -21.987871 -17.988688 -9.375461 8.198126 14.3036995 -10.777048 15.601242 7.5929832 21.864986 -2.116858 0.10654011 -2.3018959 -0.5502536 12.559056 -3.5464294 5.8489633 15.940613 2.6953902 -7.8955164 -7.7143755 20.484869 -2.5877697 -27.938694 -8.795463 14.051885 2.1017537 -10.84221 6.3163056 1.0735056 16.114208 -14.780103 3.4188995 1.7604373 -2.0521421 28.519241 -17.122517 -10.410229 13.439762 18.20222 14.801188 11.558621 6.502153 -23.458143 -7.40255 16.762033 -29.906588 27.18167 24.623991 -20.43167 16.608446 1.5560877 14.88098 -32.590073 29.812702 41.82692 2.056743 4.911766 -4.7751403 42.30553 21.995798 -11.991957 -2.1430695 4.6182637 13.403728 39.37197 -26.192303 -14.807966 30.830864 -17.782675 3.0583043 8.30876 11.213104 -23.873125 8.243347 7.607625 9.769988 37.97167 22.222513 35.800495 -10.483601 -34.83133 -3.3044834 -20.028238 -3.4913726 5.71124 -8.265654 50.815212 12.164305 -24.534765 2.0885253 11.987391 19.151142 18.92519 -6.423765 -8.835267 2.037243 37.06232 32.326096 -11.175094 -6.844069 -15.380537 -2.6392038 -23.077026 9.8522 6.2135053 -0.26600727 2.36091 -8.06054 10.437634 2.1211994 18.681664 14.265811 8.61747 5.1424766 2.7977903 14.509089 13.957573 5.901965 6.5254645 1.3408837 -1.9743087 1.4129305 12.687848 23.90432 10.647534 -3.4693506 3.5299401 -2.2538095 3.147734 14.244866 11.571361 -3.1086488 -11.304883 -3.5956101 -1.7241081 13.39112 -11.435835 -3.3550494 15.130201 -6.4348407 0.18144187 4.719964 -7.165618 22.876665 -18.732481 -13.616568 -15.999422 15.259265 -0.80930066 13.416545 2.2455118 5.7544565 -0.29936805 -0.44813183 1.2250437 -1.8808136 15.778475 2.0075269 -28.39567 -18.108124 -1.4547509 -0.77843976 -4.212784 -4.664412 18.363016 -1.3901958 -1.5365807 -9.866487 -10.015153 -0.887071 14.973287 7.5522313 -10.392728 11.906039 8.312931 9.4825115 5.703873 -22.300714 -9.146779 5.9161067 -12.022551 -15.948312 5.2739215 -0.6455359 4.732371 -6.5679493 14.849031 8.778693 21.806414 -11.725714 3.2872393 5.0847125 -3.2122037 3.4600427 29.788721 27.363504 -7.2159824 -13.643445 8.780936 10.591162 -3.8454387 1.312669 5.5507836 2.3600178 20.10449 -15.1867285 -12.870971 -2.047643 22.484013 4.24003 18.202183 -20.774103 38.428135 -7.9660287 2.1388063 -36.597507 -5.7415104 -8.364478 20.034063 13.429292	Alpha-Neup5Gc-(2->8)-alpha-Neup5Gc-(2->6)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->6) and (1->4).
70678621	9.1282215 29.371815 5.20184 -10.628445 4.6732464 -29.57408 -9.437492 13.608741 -6.0353155 21.045088 29.275082 -19.472536 3.5009847 12.111621 9.111976 -9.896307 13.78026 5.371607 -44.36492 18.068913 -18.58254 -17.711166 -16.929998 -22.642164 -22.229538 10.879052 6.50722 28.822433 -10.817111 -18.745647 0.5857357 -5.646183 -2.50233 18.56025 34.241287 15.3819 5.1396694 25.797863 0.11336607 7.428939 -8.789128 -8.430622 -8.359066 -8.656766 -26.40078 3.468734 7.702854 1.8867118 -5.566192 14.573618 28.424608 6.6637015 19.38683 15.900151 20.084734 -10.394874 0.40095136 2.1175225 -7.8401456 -18.010954 5.7424664 -21.736265 10.818924 28.329916 -2.491391 0.18434826 8.898617 1.649725 9.618851 -8.277989 6.02814 5.1193843 -23.899626 10.138923 -1.150253 8.349971 -20.617422 18.837822 10.966819 9.27657 -11.733936 -6.7004886 3.2500749 21.023607 4.719281 -4.416979 10.189812 4.471228 26.598743 -19.306417 -2.3010166 -0.40236443 16.01731 -0.29334602 -9.176144 -1.156237 11.769691 -1.1403186 6.4568357 6.407963 14.361113 9.41834 -17.222319 -3.4798682 -7.7683287 3.2952836 -0.5924295 2.4889972 11.787945 28.458382 -22.601734 -4.7235537 -23.78892 -8.610352 12.242012 0.19618884 -13.44148 11.638233 19.838804 21.465992 31.181238 -1.3603742 -18.595673 1.0934637 22.166681 -40.163292 38.102924 29.52351 -12.29315 32.027485 22.281925 -6.947325 -22.21665 21.304852 34.978462 -5.7464814 10.674119 -0.565164 36.673416 21.19286 -3.6990383 -6.413694 8.675726 20.522638 34.953964 -36.607822 -9.545987 35.083893 -31.069836 2.0836112 14.171926 -2.689587 -34.25056 6.6662493 -9.674561 7.1487865 17.798908 28.557423 36.910236 -15.814693 -23.37215 7.7894444 -21.933527 -13.621432 18.82211 -8.935787 31.102499 21.307331 -17.52562 2.6860478 5.020782 18.481995 12.327289 -2.2005312 2.1771119 -2.4909616 35.114574 11.159662 -7.795248 -7.00587 1.0260979 0.78579485 -10.718498 -2.7305732 22.955603 3.1049647 -6.2131066 -6.8295536 8.023772 4.772251 16.767925 21.17417 5.1567545 -6.6504345 -0.4461455 15.2042885 10.288684 -0.4876431 3.437664 1.3139733 -5.126879 -7.588115 14.080158 13.537078 8.478744 -1.5248365 2.7941594 -11.119958 15.6126375 9.208946 1.426807 8.518935 8.778402 -5.435875 4.833036 8.082809 -1.3699188 -0.18087709 17.172644 -7.103888 -8.042634 2.3293056 -13.145012 11.102452 -32.30307 -3.9482698 -15.920565 -0.7459697 -2.779673 3.4985762 6.825279 14.154469 -6.1166153 -11.223521 3.5721772 1.8183564 27.435246 -7.43277 -13.376551 -13.73423 2.7880094 -0.76062256 0.6374781 -7.887632 11.647358 4.0252304 -3.4194648 -7.989395 -8.118034 13.025268 23.961565 11.340453 4.138889 3.3534997 2.514414 1.4745697 15.239624 -21.3988 -15.4004345 -7.8598766 2.472814 -13.432883 -9.319521 -6.956506 8.11997 -1.1433553 17.688906 -0.95765716 18.08985 -8.664586 -4.9003224 3.9998708 10.054656 -0.8436893 19.343054 19.676065 -3.5457487 -9.730852 9.151422 -3.0718508 -5.91343 2.5156848 -11.390168 5.4469113 19.466742 -0.2174493 1.2940269 -12.478549 15.463704 2.2324486 16.034899 -3.081395 19.846529 -8.014857 6.924277 -17.639282 -0.93465245 9.844775 5.7029886 7.743238	(6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA, a very long-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA.
11512926	-1.5892216 4.8655877 -3.2084115 -1.8829175 -0.027838834 -3.744472 -6.0470843 1.7440618 -3.0046065 1.9093295 5.788057 -4.4736705 0.6019873 6.0538626 3.138087 -1.0512769 2.8045115 0.77286446 -8.109201 4.662324 -4.8329287 -2.0798304 -2.3413255 -3.531406 -1.6378957 0.33003065 -2.3822336 7.049807 -0.9538825 -5.381031 -0.995548 -1.7039117 3.7157052 3.9892852 1.1150397 2.1033359 4.395886 0.73887545 0.39956504 -2.1932943 -3.5905836 3.328782 5.1041307 -3.918885 -3.2231984 -3.0711346 6.7459 -4.9621205 -1.453947 1.2397369 5.403615 -1.0598514 4.5519743 1.3500733 -1.3035485 2.1518703 -4.258354 -2.7097332 -5.5829926 -0.3646168 1.0056144 -0.033298798 -0.7400541 5.628823 -1.850111 0.9712999 -0.26171207 1.107229 -1.1176753 1.0342368 -2.299075 3.3775935 -1.3322387 -0.24958917 -0.35198712 0.32249936 -3.315472 5.9185033 5.238541 5.792561 2.4885597 -1.8651915 2.034028 0.87593627 -2.138267 -1.5916436 2.2257051 -4.0598702 7.750674 -2.1592584 -1.3855472 -6.730342 -0.28866357 0.6415521 -0.13557759 3.1123188 -0.8514271 1.5071889 -5.9254518 -1.5340377 -1.1736783 -4.3777623 -4.390456 -2.1386497 4.274047 2.5191774 0.45730263 -4.5675063 -0.512994 3.6440878 -1.9820629 -3.4691777 -2.969919 -4.1910334 5.956533 -3.4501433 3.232161 1.2251695 1.9999616 4.6754184 -0.4237836 -1.871341 -4.678634 0.23113216 7.001357 -6.3429027 4.479754 4.519075 1.3973053 2.1661034 3.2640796 -0.29513505 -8.04236 2.9552329 6.857381 3.417828 -0.52330244 -4.143907 2.1162574 4.846583 0.090378985 1.9956418 1.4505105 2.5520744 7.606498 -7.1873655 -3.7238104 3.5970826 -6.3869133 0.9997554 6.9004164 -4.2005258 -9.098157 0.7954853 -0.53534925 -1.0927125 2.9798136 0.85580367 -0.12273609 -7.195903 0.51812863 -0.6476541 -5.50201 -1.2427737 1.1988102 -4.1367335 12.014319 4.0882053 -4.9871173 -3.6487548 -1.3876553 -1.6332253 6.540799 -0.7047827 2.554918 -4.8371406 2.1229703 -1.2085 -3.7649753 1.2936847 3.9894872 0.31997615 -5.319987 -2.6792417 4.848724 0.9518867 -7.737099 3.3285658 -2.493076 -0.5035627 9.640864 -1.0060658 -0.6618145 -2.8080556 -1.6717857 -2.540388 3.4456782 -1.7809178 0.06351044 -0.47845608 4.3654885 -7.360926 2.258837 3.0796976 1.9642867 2.9690835 0.5764166 -1.9770448 5.869519 3.5625405 -0.8766784 6.0735106 2.1719747 1.0959015 5.0750294 2.091286 -1.6738352 2.821378 -2.1393857 -0.095881835 5.576763 -12.122708 -5.579695 -3.5411184 -5.6065593 0.3834382 4.166725 -4.470312 2.206182 -1.2240897 1.7739527 8.2713995 4.110126 -1.6966152 -1.3694761 0.7107462 -2.4958448 1.7760155 -0.09748945 -1.2798846 0.20900719 -6.361721 -5.253844 2.5961323 -2.8322752 -2.7466307 4.6780567 1.2444258 -6.439399 -0.8089691 2.3968568 5.0279145 4.9668317 -1.5746605 -3.868556 2.2579248 3.6418524 -3.2547295 -0.80360967 -5.392396 -3.4724293 0.5071722 -5.635048 3.3642519 -6.132065 -2.8032055 -2.3008122 -0.005308803 2.3025467 3.724795 1.6146353 -2.888868 1.0688554 7.409985 10.471199 -5.8980126 2.9411898 5.8996162 -2.5249264 -0.79846936 -7.332927 -6.5746365 -4.616508 7.616723 2.7337482 -2.8078516 0.73457444 -1.5933126 3.5618618 -0.44804657 2.3345299 1.266214 6.5470495 -2.5712733 2.4738238 -3.4726799 2.0260417 1.0697125 -0.11684351 3.0321507	3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine is a member of the class of oxazolidines that is 2,3-dimethyl-1,2-oxazolidine carrying additional 3-pyridyl and 4-chlorophenyl substituents at positions 3 and 5 respectively. It is a member of pyridines, a member of oxazolidines and a member of monochlorobenzenes.
9543025	-1.6796088 2.9007099 -1.3364567 -2.3101325 1.2177215 -3.4733768 -1.8384471 3.946861 -0.46496454 0.47433436 2.2583542 -3.934683 1.7020956 2.7805948 0.8354009 -2.1094584 1.3176804 1.359131 -6.861935 2.3689983 -3.223854 -3.6940272 -1.1858184 -5.9458547 0.09494662 0.22187468 1.741485 4.014064 -2.3921797 -4.2464314 -0.85713375 -2.9919174 2.122451 4.3355618 1.6846735 4.7643347 0.8854147 4.1236367 -0.48035324 1.8729374 -0.6988619 -0.0423709 0.050804332 -2.8562257 -3.6776052 -0.59027874 2.5957422 0.57987 -0.5115229 3.6849115 4.213728 0.7122328 1.6669528 3.3579187 -0.12778223 -2.6065876 -0.2565303 -2.9231648 -1.2520792 -0.41701055 -1.3671676 -0.20028608 1.2597262 1.9899566 -1.3238614 0.9877692 0.49827465 2.100305 0.1680032 1.4985971 1.0689459 1.8978728 -2.4347632 0.7289632 -1.6061616 -1.3301358 -3.5652244 2.769578 4.093106 4.915706 -1.0015516 -3.8128576 0.4175942 2.5177693 -0.32582286 -1.7091597 0.3481011 0.6325531 4.3990893 -1.942519 -1.1745518 -0.468372 1.315126 2.675229 0.34158844 1.196516 0.9362943 -0.889275 -2.4882958 0.8248994 -0.7113812 -0.6289625 -4.618416 -1.8729718 1.7085413 0.18105222 0.2672254 -2.1049252 0.8793856 2.679236 -2.6011553 -2.9268785 -4.29198 -0.85223734 3.843523 -1.393201 2.7223246 0.8083688 0.24929878 5.1382537 2.6934452 -0.5474118 -4.649783 -2.1160398 3.5935006 -4.2507153 5.3898807 3.20881 0.9050032 4.0085936 5.043554 -1.0439392 -5.3552394 3.0723467 4.9597 0.5221286 -0.94000477 -1.4659281 5.645252 4.6793275 -1.0520548 -2.12886 0.10480234 3.9082294 6.01265 -4.944585 -1.3686224 3.5710168 -4.6666894 1.0630906 3.3491378 -0.41467786 -8.339807 1.2213006 -1.1937848 -0.84971285 5.0090184 1.2222168 2.5759275 -4.4429717 -3.0328164 0.25717747 -3.7267382 -2.901637 4.2555933 -2.8684673 5.771795 4.02748 -3.6882663 -1.2988701 -0.58518517 0.9681207 3.6672533 -1.2989569 1.0592301 -1.1721258 4.886593 2.1996255 -3.6138184 -1.5741556 4.043232 -2.2763064 -3.2550735 0.10824511 4.0310936 -1.0589345 -3.5566535 1.8007096 0.37461472 0.9386769 4.7584434 2.5329404 -0.70880926 -1.2165866 -3.4827962 0.02970191 2.499804 0.5059824 -0.22318563 -0.98108506 -2.1787174 -5.03008 2.460784 3.16032 -0.20107551 -0.12794615 1.1382097 -0.661886 3.4635916 1.6820755 -0.5119037 3.2876153 1.928872 -0.43144748 3.682332 0.72823054 -2.798043 1.1251851 0.648585 -1.671768 0.62794775 -2.2132359 -4.412663 0.0512167 -6.695327 -0.12950501 1.9511 -0.29882878 -0.32694256 -1.5107396 0.3129722 3.8425813 -2.1442046 -1.5002261 -0.71927893 0.22646743 1.623741 0.13057756 0.64726114 -0.043188304 1.5922265 -2.2232823 -1.0826576 -0.546959 0.99639773 -2.0614545 2.162524 -0.02830248 -1.7298809 2.94683 4.586447 2.4106853 1.364654 0.6322606 -3.1520436 -0.63063 2.9198635 -4.616103 0.20024627 -3.0993752 0.7858745 -3.6592696 -3.5430455 -0.06840429 -2.8186853 0.33249262 0.7886437 0.37446323 2.8650603 0.36394265 1.4709901 -0.9075837 1.2002307 4.9158297 3.9706416 -1.0960568 1.3158325 0.96223295 0.3345791 -1.26356 -5.0303884 -3.1271245 -2.6157622 2.2185025 4.212309 -1.6109239 1.1544548 0.26629847 4.3907647 -0.21781087 3.306662 -0.11945978 4.5358343 -1.866131 0.3966102 -3.8134184 1.8386275 -0.057162493 1.85522 3.2074027	2,6-dihydroxypseudooxynicotine is a dihydroxypyridine that is pseudooxynicotine in which the hydrogens at positions 2 and 6 on the pyridine ring are substituted by hydroxy groups. It is a dihydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 2,6-dihydroxypseudooxynicotinium(1+).
5460818	-1.2147521 2.9493978 -2.1618965 -2.0969582 -0.5821311 -3.9418638 -1.1311183 2.650358 -2.955255 0.8516717 2.7466965 -4.9185514 1.4803213 1.7535402 0.24958944 -1.7403796 -0.37560257 0.04193434 -5.8507075 3.0123985 -4.4913144 -2.4030292 -1.2913128 -4.195623 -0.4473277 0.5669542 -0.64346147 2.5438535 -2.1240935 -3.6924067 -1.0135001 -1.3535286 2.559516 2.1116374 0.38809055 2.3960903 0.58512366 1.3173232 1.6788025 2.6943126 -1.9771941 0.9938297 1.1175914 -2.035976 -3.5281446 -0.72118795 3.0221276 -0.7511394 -2.3898234 1.7957482 3.4174929 1.2662405 -0.029914815 2.188366 0.43160772 -0.14230414 -1.1011103 -2.579771 -1.4037867 -0.5846927 -1.8422319 -0.7316721 1.0630001 2.4724936 -2.9227319 3.3524904 0.88583326 0.6313942 -0.4691053 1.7664305 0.37075037 2.6374352 -1.4767258 0.3622216 -1.5636349 -0.45437473 -1.8165308 2.1222196 1.6179786 4.043216 -1.2991961 -2.449137 1.1465954 1.0437561 0.5320412 -1.5453411 0.56773466 0.37922806 3.1716342 -1.092438 -0.4747104 -2.8366618 -0.76107514 1.0014125 0.016897552 0.74682385 1.1495942 -1.2281294 -4.684605 -0.019676097 0.46785465 -0.32609472 -2.664423 -2.0949168 1.6172606 -0.7367506 0.38865104 -1.2052461 -0.19707157 1.3030527 -1.2732855 -2.454898 -3.0390828 -0.8830378 1.274422 -0.8166651 3.554229 1.0887222 1.656323 2.8963587 -1.0942502 -0.25184843 -4.2481027 -0.6090197 2.4892786 -2.605005 2.7428594 5.0118685 0.22671613 -0.85881174 4.910625 0.92019653 -3.8455958 1.2828078 3.6576245 0.653013 -1.4017951 -1.8199952 3.6803029 0.34566072 -0.24689998 0.95268416 0.80227596 3.0063968 6.7364626 -4.6869216 -2.1056702 2.3667688 -2.982082 1.2357036 4.69403 -2.8098485 -5.278905 0.8011556 -1.4403775 1.2911242 3.4326096 1.7174696 0.65878594 -2.885696 -1.4679213 -0.17505805 -1.5970083 -2.107131 2.21613 -3.9330854 7.198737 2.2479115 -1.9170138 -0.8393798 -0.8615705 0.27054703 3.0272217 -0.23375137 1.0388596 -1.8762558 5.722458 0.32357422 -4.234847 -3.1208491 4.504722 -1.2842762 -4.2155495 -0.41544178 3.1455843 2.4233809 -3.724166 0.54027736 0.6985921 0.6344683 5.13029 1.1098076 1.2592554 -3.0253062 -1.8827958 0.40627784 1.2308345 1.3620878 0.5684349 -1.8518631 -2.071657 -4.4181952 0.70850724 1.0616106 0.8990293 0.43317622 1.2132835 -1.1310834 3.7576358 2.2321804 0.15201966 3.3885942 1.19392 0.9516674 3.1681542 1.3193518 -3.590494 1.6691564 1.9985825 -0.653767 0.5513261 -3.2644465 -3.75394 0.62117326 -6.1132717 0.99129224 0.7774394 -0.79548645 -1.9040842 0.49031627 1.0114579 5.999114 -0.5641799 -1.9640229 -0.44541872 0.6917937 -0.25797898 0.3947807 0.76890975 -0.17900257 0.33506247 -2.6397853 -1.1206865 0.6525095 -0.8417909 -3.2489765 0.98540246 -0.70497185 -3.7904034 0.80954653 2.1280532 3.007623 1.101898 1.1286541 -2.6113935 0.84695303 2.9011652 -2.8769457 0.4176377 -2.3394432 -0.7477896 -2.3263733 -2.381542 1.511372 -1.7320678 -0.7278924 1.2471023 0.14623353 2.1545086 0.4107191 -0.86033666 0.3498582 0.67435855 3.5968559 5.632364 -2.625244 1.1071936 2.4504263 -0.5323651 -1.0264359 -3.9664001 -4.242482 -1.8188639 3.7293046 3.8422942 -2.3030093 1.6760316 0.8517624 2.9706306 -0.12647715 3.6787686 -0.91455585 3.5828497 -2.2811275 0.37578696 -2.2430694 1.3366348 0.5004469 0.7596301 2.016332	L-tyrosinyl radical is a tyrosinyl radical. It derives from a L-tyrosine. It is a conjugate base of a L-tyrosinyl radical cation. It is an enantiomer of a D-tyrosinyl radical.
409694	-1.0475317 0.823807 -0.93111247 -0.63523537 0.20397288 -4.384776 -0.21958694 1.967562 -0.3886402 1.6986333 2.1378624 -3.136665 -1.3635713 0.54992634 1.3728461 -3.164798 0.09278509 -0.70338094 -3.954936 2.475933 -3.3777184 -2.067563 -1.2548196 -2.811479 -0.10369523 0.46112815 0.8589061 1.8524249 -3.3833885 -2.1103218 -2.2174945 -0.66067827 0.12508325 4.1519856 0.6534048 2.5945704 -0.8080818 3.9300275 -0.61582994 1.195891 -1.6232499 -0.0021344982 1.7301809 1.2411071 -4.0619426 0.92210877 1.4911023 -0.21914396 -1.502773 3.1665037 0.78831035 1.8854536 2.2315857 2.7371058 -0.3592785 1.568689 -1.4760966 0.78066516 -0.67157096 -2.0506134 1.5501862 -1.3404274 0.89791894 1.1101928 -2.8561547 0.34073442 0.91514355 0.19212371 1.3851157 0.39301383 2.197248 0.39818087 -0.7197611 0.07501402 -0.9416051 -2.6589139 -2.2459772 2.674423 1.9578769 2.7980406 0.47034916 -2.5542831 -1.2837498 2.0951622 0.48947448 -1.0566633 -2.4783366 2.0535223 2.269766 -0.036313146 -0.0504705 0.39945483 -1.0261204 1.8079107 0.21520728 0.47296268 2.5188735 -1.77356 -1.0390074 1.2238932 -2.0224257 0.66643226 -3.2564542 0.26941764 -0.853744 0.5520107 -2.134449 -0.80086344 0.9163132 1.4097755 -4.564248 0.46701112 -0.6450068 -1.6296711 0.13000762 -0.144412 1.007638 1.7544112 -1.4344194 5.0619664 2.3151126 0.7815822 -2.6870465 -2.4976568 1.3334552 -1.3617256 3.2580197 0.4580349 -0.41942644 1.4292632 2.5909383 -1.0586343 -0.7457828 1.7119744 1.5692782 -0.6867328 2.2905188 -0.5294048 4.248203 1.205156 -2.6630793 0.033533454 0.7881701 1.2042848 4.659511 -2.5065253 -3.1209865 2.7052877 -0.9943946 0.44309044 2.155912 -2.4461212 -0.2274961 -0.9017082 -0.3193738 0.71163857 2.7151372 1.1653539 3.501894 -0.11342404 -2.807181 0.30593917 -2.609377 0.24010044 0.78059983 -1.7628444 3.2548385 0.79547656 -2.646943 0.2660619 2.2257864 1.4607005 1.8451014 0.22021028 -0.75505555 0.9850323 4.8642426 3.593901 -2.0019803 -2.009143 0.7607982 1.727582 -2.684608 1.2686894 2.1245716 2.4955642 -0.59659934 0.42046714 0.93600136 1.3309562 3.3278086 3.594658 1.8655801 0.6468936 -0.8621499 -0.31463447 3.2676177 1.7577891 0.089933336 -0.99289966 -2.837888 -2.810176 2.5906234 3.3754668 0.08320822 0.6225971 0.26699424 0.82750237 1.204113 2.7812507 -1.0583415 0.992285 -0.5112078 -0.9750625 2.864701 -0.62059355 -1.6663265 -1.996052 0.21981023 -0.81574297 -1.9609233 1.4080179 -3.123996 2.2972908 -2.0593693 -1.8611107 -0.6869506 3.332534 -0.261212 1.4362346 -0.26458836 2.1649694 -1.3878956 0.08464673 0.07369164 0.5750705 2.742434 0.36746368 -2.842854 -1.022056 0.09277709 -0.41958535 -1.2461253 0.32900086 -0.4058878 -0.661882 2.6191592 -1.2853882 -2.1948745 -0.3725773 2.1348898 1.495064 0.006310284 0.51804465 -1.5986227 -0.894065 2.024919 -1.602156 -0.9369433 -1.5221266 1.36486 -2.7375314 0.8214872 0.7684873 -0.030351073 -1.3020109 1.5313214 0.16743615 1.1564289 -0.023972271 -0.7795292 -0.32693404 1.4109867 3.2421412 2.9855433 1.4564971 -1.0714716 -1.5748918 0.9208866 -1.7905033 -2.9060595 0.022595916 0.45160836 0.46907705 4.4893456 -2.482966 1.654445 0.20850532 4.42225 1.1302787 4.8890467 -2.4029484 3.266217 -1.1370138 -0.66610646 -2.3270006 -0.33606848 0.083534114 4.196111 2.0401552	3-sulfopropanoic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It derives from a propionic acid.
86289220	-2.4716635 4.9566264 -5.3277774 0.20541182 -4.104806 -10.303987 -3.8626702 -0.18393424 5.389522 8.43864 3.6740031 -4.6247516 -7.040847 14.58598 4.5731254 -0.7700731 8.911491 -4.4251432 -22.927366 7.572918 -6.573112 -16.743382 -9.86721 1.3855565 -6.673751 2.9076192 -1.6967819 11.057818 1.5402719 -10.21932 4.136477 -4.6015115 -2.5028453 9.798001 17.126846 -0.59082747 -4.3777366 10.595549 -7.2779393 -5.048507 -8.532604 5.148283 4.1321745 -6.7968583 -3.7505848 -6.772626 0.8727693 1.7930653 1.6024817 15.178892 8.3888645 -7.7744637 12.119131 -1.4249748 7.851001 5.033745 -5.924045 5.691381 -5.9199166 -1.1342285 5.5518413 -4.038373 -1.0419688 14.046299 -4.7637496 -2.3947084 6.8468018 7.8682137 1.2870744 -4.7672 -5.0483055 3.1999514 -12.912392 2.3059964 3.0497139 -5.0667744 -10.021455 11.416831 3.8028557 8.67645 -7.5125093 -1.461177 1.8688513 8.16431 3.5672812 -7.7533364 8.237398 -5.7797494 12.255005 -6.671991 -1.7071325 1.7134187 -1.1631039 -1.0008287 -5.2634397 4.201494 1.1890093 5.3359427 2.322624 -5.766234 6.065427 -8.97425 -10.177496 0.313593 11.044681 5.806261 -2.6566963 -6.5752044 -5.5183024 6.072779 -9.450204 -0.5527313 -0.86497515 -4.4462724 13.276817 -6.100916 1.420208 2.9340463 7.379991 6.030594 4.0420732 3.956713 -7.840235 0.399984 8.542748 -18.344318 16.367771 3.6770887 -9.230516 9.844872 5.763379 1.2083197 -13.910606 9.976594 17.329918 3.989835 7.4140925 2.6923792 9.588686 12.52003 -5.1960845 -2.6114821 -3.1132212 2.4555733 8.515421 -1.5393908 -5.4374113 10.187229 -12.083447 -1.3721904 2.5530126 -1.3323965 -15.936153 3.8799968 -1.5141441 -3.1175768 13.791854 4.949339 9.765958 -8.205038 -10.645187 2.85558 -7.598734 -1.6827359 1.8389084 -1.1264895 18.406504 9.713748 -12.727594 -3.790659 5.6456337 13.528368 3.4085758 1.8478968 -5.000894 -4.503049 4.6220083 9.638914 -2.274546 1.5771965 -8.095496 3.4431193 -9.313027 -2.3762321 1.4251297 -7.458153 -5.361353 2.566125 4.6141467 0.85603046 4.715415 5.4537926 1.108747 3.4993968 4.8972893 1.2085103 6.0178843 0.4724046 1.5997834 6.9764314 2.1022224 -3.3231566 4.6934986 11.930853 4.5318885 1.9101642 0.20396808 -1.5561835 0.8350449 3.6767898 3.2803988 -1.125689 -1.508468 -7.59837 -0.8591111 6.133755 2.9685469 3.0591908 -2.585947 -3.1378384 0.18902026 -8.501233 -0.4681034 3.7470927 -4.9980125 -9.17757 -7.303064 0.20986396 2.451548 2.8289297 4.229262 1.8671945 5.4418626 -0.72409964 -1.3736826 -0.011899024 6.396279 -2.765545 -7.996684 -9.931201 -4.8807664 -1.5212709 -3.289323 0.76440614 0.59620124 -1.5847559 0.34452617 -0.38978073 -2.5484493 -9.815502 7.806321 3.5369887 -4.090258 9.889498 3.472114 5.963941 5.755533 -8.747554 -1.5437953 3.2667375 -7.0491023 0.15178424 -7.8392925 -3.568299 -4.980509 -1.369455 3.6540313 -1.4529691 8.455724 1.2268515 2.2455645 -8.126612 -2.1488283 2.0402508 10.125318 0.01468306 0.007989168 0.15115105 1.0446286 -2.6033409 -9.981985 -5.2075577 -0.09662194 8.586512 4.9363976 -9.119537 -9.820132 -0.97967225 12.679145 5.1860323 -1.4614935 -7.0582113 17.746626 -3.5690844 -3.2550328 -15.41957 1.9890573 -3.1353335 1.6218687 7.3824677	Novamethymycin(1+) is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novamethymycin.
5216	0.7303234 5.04908 -1.809161 -4.3531585 2.6110592 1.425047 -5.7566204 2.5144346 -2.5459626 2.8468812 6.7904344 -4.276643 0.7406082 4.3480387 1.4008309 -4.1779017 0.6186827 -0.39772847 -7.5257015 1.8539233 -3.5110729 -2.8763993 -1.4199423 -3.0835016 -3.6801186 1.2994571 0.8170414 3.2209513 -0.49691713 -2.9296565 1.5209177 -0.20900479 0.9076465 6.7489586 3.1850467 4.7488427 0.6121066 2.4511952 2.9729552 -2.389461 0.05522985 -0.8381252 -2.571285 -1.6290743 -2.6569526 -1.1734488 3.875309 -2.0491095 0.76982296 5.157156 2.7301257 1.5724525 4.392552 3.4989185 2.6894805 0.505018 -0.11033709 -0.61856085 -3.606369 -1.2405657 1.7999636 -1.5320334 2.6660402 2.4576666 -0.34888282 -1.5940872 1.5661708 1.9878712 -1.814824 2.021233 0.4595853 -1.375869 -5.76994 -0.47910005 -1.9095507 3.0562646 -0.9795151 2.558143 3.7711177 2.689165 -1.9400749 -1.9754903 1.1251917 2.5393114 -0.5157729 0.20912191 -1.7176371 0.77828807 4.8428144 -2.2134242 -2.056506 -1.3876332 0.6299955 0.65523976 1.0168829 1.6727505 -0.4527187 1.0213827 0.2834287 2.9840333 0.26134342 -1.2478437 -3.718948 0.113753 -0.03049848 -0.033252493 0.40845135 0.9610535 -0.49643445 3.725012 -5.5138617 -2.270824 -4.6622696 -3.2635264 3.8186483 -2.2957244 1.555689 4.3259244 0.7684675 5.438353 4.631403 -2.7091968 -3.9919808 -0.93052226 5.902363 -2.5825834 9.023127 2.0207758 -1.6198132 4.4187565 3.9811757 -1.1407541 -6.5132957 4.587185 4.6335135 0.49223128 -0.85729825 -0.7456114 6.1672564 4.0343885 -1.8548679 -3.8408642 -2.1559696 3.6598525 0.7683996 -4.063713 -4.2587953 4.521443 -7.39206 -0.01931249 2.969664 0.26459613 -6.0427556 1.5010805 -1.0939882 -2.1642032 3.3407722 1.3425997 1.5645455 -4.405426 -1.2922162 -2.039252 -6.6050787 -2.4183474 4.0521917 -2.562429 4.1300225 3.955866 -1.6475632 -0.41375542 0.075567804 -1.7843844 3.8373013 -1.1638762 0.9555848 -1.1713009 2.8666017 0.90372026 -1.2132393 -1.2414124 0.94769603 -0.33902642 1.2076287 1.0140166 3.3996265 1.1433257 -0.8120346 2.4592307 0.4508629 -0.3303276 4.4269214 0.043142065 -2.8483467 -1.2661445 -0.1559674 -0.88596994 -2.204941 -2.042188 2.2505417 -1.4606979 2.4717686 -4.441924 1.3430138 3.3795125 -2.0566547 1.6128914 -1.3591535 0.29667163 4.7924085 -0.031037936 -3.3934858 4.928513 5.2647853 3.2785118 2.446505 4.0159187 -0.20303345 1.535677 -2.9873552 0.5288916 1.4184191 -7.8289185 -4.5660577 0.68284965 -4.7207913 0.8781246 3.7026792 -6.5322046 2.7105258 -0.79480916 -2.992747 1.4639149 0.26807326 -3.6955214 0.37637785 3.5918076 3.802831 -0.38372993 3.0887794 1.6024455 1.3357438 -3.2191014 0.42062035 -1.412202 -0.58725375 1.2127522 4.152979 0.054005906 -0.22258452 1.4129645 2.1685548 1.05663 5.3129363 0.70651734 -2.9233902 -1.6146411 3.302037 -1.4726541 0.35971105 -4.0876427 0.6817521 -0.34276885 -5.1165996 3.598317 -1.2686381 1.4587092 -0.9106499 2.0673733 3.737986 2.8804786 0.17603798 -0.4543445 3.1411853 2.2190363 6.294292 -4.566547 3.5481422 0.45500633 2.7363086 0.61618716 -1.8574347 -2.4940913 2.4249516 3.288287 3.6913676 1.1522597 1.6301355 -1.5512104 0.9220508 -3.6871483 1.4653558 0.9134831 1.7152205 -3.511355 1.4244303 -2.5782933 0.9891166 3.856575 -3.1313145 -0.24523948	Simazine is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
154035	-1.303521 5.2450824 0.13130867 -2.0211082 -0.18694487 -11.686213 -1.6098824 1.6575413 3.5200355 1.7655602 1.1631544 -4.782672 -2.9659061 5.784242 3.1246095 -1.4295206 2.6676915 -3.1080616 -12.504131 6.044465 -4.151884 -6.603642 -3.296796 -5.573413 -2.7052457 0.8326025 0.3213169 4.8118463 -1.0364512 -3.2940006 0.24894805 0.4475965 3.3835287 5.50367 6.131237 2.7820585 -0.7577478 4.2342024 1.3660032 0.6738131 -5.5077066 3.5087762 0.338322 -2.3265972 -1.5335749 -1.2645062 2.8379254 0.474186 -0.86346364 9.285943 5.209587 -0.99463093 4.252578 1.5038031 5.1578336 0.723191 -3.1849706 0.83458495 -2.817204 -0.09459761 1.0952437 -2.7022657 -0.86907744 2.1216764 -3.9843872 1.3120403 0.9367058 2.1061964 -1.2490147 -1.6889149 1.2672445 3.0619972 -4.147735 1.6257428 -0.8796254 -4.234377 -8.826268 6.5645933 2.694853 4.3765125 -1.8561149 -5.3158364 -1.1003834 1.0148425 1.5924888 -2.0046158 2.604914 0.55492765 4.8224425 -2.6913462 -1.6555831 -3.5386477 -1.0718217 2.5495417 0.46301147 -1.5770411 3.657635 1.6468555 -2.8464713 -1.8055785 1.6870749 -3.466584 -7.1515765 -0.51927054 5.6101227 2.5751028 -1.4034448 -2.7965047 0.99846315 1.639065 -3.7398307 0.49811968 0.1117588 -2.3732257 7.498513 -5.699744 0.96214664 3.2222912 4.1949224 4.8370366 3.671526 0.8549221 -5.525486 -3.448101 5.0131207 -9.735686 8.036531 5.0318136 -5.7925267 3.1289582 1.5168141 2.2002525 -7.0685244 5.479454 11.014146 3.8780577 1.3410794 -2.4040928 7.121001 7.2386866 -3.8312392 -0.55894065 0.7560641 2.4685318 12.891499 -6.639585 -3.7968473 5.9166474 -6.4949446 2.1080694 7.2405066 -1.6677905 -7.9492164 1.4955515 -0.49192438 2.597246 8.423537 2.7709186 7.277614 -5.6106114 -7.9643693 0.30987614 -4.0770154 -1.2171122 4.2884545 -2.1804442 15.639605 5.4426694 -5.4371853 -1.8896661 3.3394828 3.601534 5.602694 -0.7148456 0.21952245 -1.0296879 6.620303 4.9386077 -3.7969944 0.420322 -0.7442981 0.7775034 -7.8602 -0.76929885 1.8626562 -1.3155482 -2.1614747 -2.5872257 -0.4733893 -0.37921363 6.4453087 1.0220137 1.4438329 1.8361423 -2.3662071 1.1431323 2.4013736 0.29798883 0.23504849 -0.3069819 -0.027681172 -3.942729 2.7146902 6.519728 1.2821318 0.5719943 -0.6885412 0.112023965 3.2033696 4.811242 0.06604041 2.0089967 -2.5979252 -0.23329137 1.2313856 3.8663828 -2.334437 0.9906089 2.248818 -4.172428 -0.028199783 -4.999425 -4.545964 2.3396463 -4.2313294 -3.9740057 -0.16398257 0.74044126 2.4738007 -0.32960832 1.7237878 6.1424127 1.5055866 -0.91460145 -2.221413 0.5991709 2.9208732 0.05994083 -4.2920375 -2.5344024 -1.8353097 -2.6587765 -2.438237 0.50178754 1.806402 -1.3706524 2.52603 -2.3225958 -3.2390764 -0.46439987 1.7455612 3.8646755 -1.555037 1.7588222 0.98313797 4.127838 1.7712704 -7.1047125 -1.7852795 -0.8475466 -3.848349 -2.6196504 -1.3448185 2.1804988 -3.203211 -1.5494586 2.0173202 1.4634924 3.058005 1.5480613 0.97990215 -0.24441394 1.0259129 4.2139473 9.327701 3.0895357 0.9448967 0.019162059 2.495137 2.0551763 -2.9623868 -4.8861103 -0.5173819 2.5524359 4.373911 -4.795871 -0.48815683 -2.005599 6.9627275 1.70208 2.824427 -2.3716984 9.730161 -2.1863873 1.1057887 -7.907938 0.042790644 -2.1130414 3.94716 3.167757	P-tolyl beta-D-glucuronide is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen is replaced by a p-tolyl group. It has a role as a rat metabolite and a mouse metabolite. It is a conjugate acid of a p-tolyl beta-D-glucuronide(1-).
118797909	-2.651234 3.558473 0.9415842 0.4810912 -0.891134 -10.589497 0.14657113 0.5763538 2.1688561 5.743115 3.5728283 -6.6229115 -2.4619422 5.4068875 5.245356 -4.3769035 2.8411393 -3.9810545 -17.312515 7.5380917 -6.6581116 -6.305981 -5.623552 -6.573282 -5.4743166 3.2462494 0.31246498 5.644828 -4.229536 -6.5409346 -3.5231936 -2.0223603 1.7779666 9.390311 10.521408 1.4909625 -5.2007375 7.3217573 2.66897 0.91263175 -4.4200807 -1.8157831 -0.7232634 4.0383654 -6.7131376 0.6130718 3.1925719 1.5105926 -4.1696854 10.733483 5.528647 0.5077035 8.439054 3.6901462 7.6857834 1.2801306 -4.9347258 3.3644452 -1.8952934 -3.3719025 2.6309922 -5.7318144 0.3968176 4.700126 -5.539623 1.4102539 1.764877 2.5942233 -0.3481392 -4.416989 2.925263 2.7203076 -5.8644605 0.80184305 -2.4118745 -4.5212903 -10.348684 6.8396673 2.286323 4.0000997 -3.010483 -4.1474457 -2.4157717 6.011777 1.673221 -1.0709307 1.8419055 2.5247214 6.01378 -1.7520077 -0.52515435 0.17637306 -0.8652777 2.2173984 -1.1955452 -2.4555392 7.785953 -0.94649804 -0.51810765 0.7816183 2.5573025 1.6193453 -7.9887314 1.4331988 3.923714 2.180619 0.8593267 0.9154714 2.8822498 4.143362 -8.796093 4.8571925 -0.74788326 -3.670763 3.4525151 -2.3168676 -1.8339723 1.8669748 5.2893605 8.825438 7.8731003 0.4728156 -6.3807 -4.8349824 4.915427 -11.528845 11.101996 5.124885 -5.342292 7.206072 3.9860187 -2.1179602 -4.5703893 8.287246 9.105755 -0.9642411 4.8543367 -3.8539982 9.464632 6.7644944 -6.6038947 1.8359896 4.7617064 4.319075 16.500032 -3.5935163 -6.9304414 10.210907 -8.237455 0.26277587 5.1053762 -2.0792546 -5.8155293 0.9109848 -0.90502113 2.920019 7.1853843 5.051431 11.038022 -2.9187725 -10.065192 2.7882721 -5.4158406 0.60760015 5.3041224 -3.644072 14.008668 6.0537767 -5.6082635 0.82709605 4.238021 6.4912834 4.544437 -0.25458437 -0.080178335 1.6606348 11.094418 7.3095956 -1.9041735 -2.9293008 -3.3440754 4.188267 -4.9335394 -1.3795775 2.7170844 1.09793 -1.6784241 -3.5614278 4.387381 1.4033405 8.059559 8.003483 2.559562 2.0328107 -1.4563674 3.718988 2.7007334 2.160284 3.157985 -0.5807161 -1.6087064 -4.7495117 6.5855107 7.8881884 2.359197 -1.4190444 -2.3774552 -2.0347636 2.996739 4.9827337 -2.708875 3.0174782 -1.5236404 -2.123854 1.7556317 3.9151845 -1.8676306 1.2597827 2.9439645 -3.8060827 -2.3040738 -1.3357365 -2.1554801 5.193893 -8.037585 -5.1210623 -3.5927696 -0.4949965 1.8971908 3.24965 2.0643828 5.5323114 1.1999573 0.98453057 -0.9409717 0.542395 6.8171773 -0.33975235 -6.841616 -3.8811467 -0.4614678 -5.551928 -0.9095969 -1.8335736 1.1016219 2.459186 4.9443464 -5.292434 -3.776888 1.8150314 2.330091 3.8931603 -0.17744456 4.452426 2.0956793 4.085763 3.5953865 -10.037163 -4.813228 -1.4936968 -1.2180277 -4.8243585 -1.0539756 -0.6717844 0.24952433 -2.960889 6.0160513 3.3834355 7.1873927 1.8191315 -1.908669 -1.1696692 2.457293 7.3068986 8.851268 6.074176 1.9001524 -1.0879245 5.9271703 -2.1586742 -4.178495 -2.4025223 -3.4659657 1.3514426 11.390723 -4.678866 -0.49272704 -1.9427326 9.581973 5.540225 7.976429 -3.4131742 9.6383915 -1.7463086 3.336173 -5.6028395 0.3958852 1.1301177 6.451807 1.2832315	Glucoraphenin(1-) is a glucosinolate resulting from the removal of the proton from the oxime hydrogen sulfate group of glucoraphenin. It derives from a gluconapin(1-). It is a conjugate base of a glucoraphenin.
3016737	-1.4170328 1.1065571 -0.6610435 -0.022469863 0.51329255 -1.9573213 0.35003915 1.1160715 -1.1852713 1.8811151 0.72127324 -2.9227755 0.17327943 0.5890603 0.10227034 -1.5147837 1.0372069 -0.67955166 -3.9028685 1.7930961 -2.2011554 -0.9057691 -1.1206778 -2.9946668 -0.63323545 2.103235 -0.2531591 1.221735 -1.9596512 -1.994264 -1.969949 -0.5604025 1.2387564 3.5671573 1.1450565 0.97472775 -1.9272746 3.4717574 1.339362 2.4031096 -0.9743854 -0.7127328 -1.4297531 0.56055605 -3.788619 -0.098717324 0.0022796243 0.5928372 -1.5526483 1.6784886 0.91112274 0.8435682 1.8036942 2.4811819 1.9023007 0.5392925 0.11521761 0.27888262 -0.5214544 -1.6432345 0.27185106 -1.9740324 1.4781475 1.7327981 -1.4011117 0.733463 0.29734057 0.5745068 0.5383336 0.30205274 1.4864035 1.7512971 -2.4784367 0.30294594 -1.0149454 -1.8213372 -1.6132884 -0.11046925 0.98549366 1.0185642 -0.4482691 -1.6873627 -0.88126254 2.2697864 0.7631894 -0.6014271 -0.31192163 2.356604 1.1106783 0.13133585 -0.99173826 1.1416914 0.036729172 1.3844148 -1.1780851 -0.8118614 1.58691 -1.4248093 0.07389191 0.6823544 1.3154346 0.49724174 -1.6209396 -0.21973264 -0.88600045 0.40231165 0.2731225 0.25977367 0.9949399 1.9667475 -1.8920935 1.274515 -1.7784381 -0.74433374 -1.4622023 -0.008318739 0.6373775 -0.17066275 0.6125946 1.9139135 1.9218658 0.107927695 -2.4234605 -2.1273067 0.5144712 -1.7155795 2.786534 1.0575168 -0.82601285 1.5493904 1.9299035 -1.4659472 -0.31087726 1.0417087 1.5279408 -0.32799488 0.74352115 -0.14456277 4.170923 0.3873396 -1.7847382 0.21833748 1.973199 3.0844998 3.8543851 -2.1356149 -1.5235714 2.1759558 -2.68146 0.56396973 0.5374752 -1.1228616 -2.4684513 0.3713626 -0.8784941 0.7134457 2.213177 1.9515288 3.5698438 -0.3594239 -2.9259944 1.1427987 -1.2218596 -0.8403336 1.8747427 -1.2161541 2.7563722 1.8432652 -1.0547539 0.3485228 0.4040843 1.2543752 1.5213966 -0.18062899 0.9453143 -0.5937012 4.5379906 1.4159952 -1.2932919 -1.8593231 0.8465121 0.08284904 -1.6514758 -0.7306459 2.9476564 1.263738 -2.4088192 -0.5564567 2.3246508 1.3079145 4.2022696 3.0598555 0.75885636 -1.0258821 -1.8815867 1.2370975 1.0189764 1.7887182 1.494589 -1.2880292 -3.3201692 -0.80031395 1.5132754 2.212282 -0.9633245 -1.5167977 -0.3257915 0.06272485 1.2905629 1.4888449 -1.0342221 2.2965522 0.691433 -1.2938089 2.5356495 0.3732082 -2.3379865 -0.1504932 2.391399 -0.97837216 -1.0494773 1.0440264 -1.7784371 2.152349 -3.9908683 -1.0133042 -0.33650714 0.4896208 -1.6391728 0.9895908 -0.52142984 1.7641641 -1.6435504 -1.6855712 0.30576137 1.3589495 2.2943864 -0.2949444 -1.0768704 -0.4413283 0.51288736 -0.27225906 -0.044265255 -0.6999961 -0.23772141 -1.2436411 1.2143747 -0.85570234 -1.2277062 0.9168862 1.6702272 1.1296043 -1.1898029 2.1089041 -0.43980193 0.5938369 3.0154314 -3.1393669 -0.8500174 -1.2134695 0.44954515 -2.4798915 -0.657013 -0.7590901 0.5003626 -0.1640608 2.3420079 -0.10206579 1.836584 -0.7005491 -1.3895738 0.9676586 2.8142555 2.1753142 1.2687181 1.3123264 -0.65497017 -0.050507292 0.51089317 -1.4841342 -2.386251 -0.7103115 -0.75735474 -0.9391384 2.91263 -0.6299404 0.6105305 0.08837278 2.4534717 0.33753306 4.0167866 -1.3660343 1.5406816 -0.7705947 0.2641775 -1.4882847 0.5220059 0.8093826 2.6010873 1.1369938	3-sulfinopropionic acid is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a monocarboxylic acid and an organosulfinic acid. It is a conjugate acid of a 3-sulfinatopropionate.
91666402	3.8566005 8.740802 3.6890054 -8.809456 4.128241 -7.4172835 -2.0828168 8.612154 -4.175879 4.991324 8.22216 -9.164593 0.28217676 -4.2366576 -1.2944326 -5.820912 -1.5159593 4.9578385 -13.053041 2.0340636 -9.541356 -7.8024087 -2.7215838 -15.559635 -5.114947 9.07958 2.090873 9.2711 -7.7001057 -8.21204 0.4474509 -6.4178514 -2.1717699 8.184739 9.170582 7.6778984 -4.4975705 18.061573 -3.6082792 7.6455708 -5.2175727 -8.752574 -1.5474637 -4.348293 -12.329925 0.517091 -1.0447047 3.5974674 -1.6525304 7.6814446 10.547215 3.7908444 7.6402864 6.0536847 7.600022 -8.9595995 2.968359 -0.9550745 -1.3564277 -5.696006 -0.71003217 -12.08708 4.8423653 13.68012 6.2797813 0.063580446 1.6878542 -2.955645 4.20026 -0.75739497 -0.57787687 0.3958171 -6.995929 7.124555 -2.9583056 0.97198135 -3.5229335 6.349757 1.6176724 2.4305677 -8.732815 -4.5238223 -0.49785602 5.980797 2.4559102 -1.0795248 6.3360763 6.0774918 15.64354 -5.9208403 1.580949 7.130671 5.683284 -0.512472 -0.5060957 0.0038181543 4.5313187 -1.5689013 6.39554 8.405648 8.097257 7.3111315 -6.7068505 -1.5800722 -9.377832 3.5443585 1.5828384 1.2371 4.2775717 12.512797 -7.946599 3.756495 -9.73988 -1.0406206 5.3447366 -0.4769512 -3.2151318 3.198611 6.136775 10.346868 14.01166 4.0407352 -12.627128 -0.6874309 4.948966 -17.0058 10.867047 13.056613 1.3035021 9.795164 13.465839 -6.4834123 -6.5647335 7.544466 10.211915 -2.7011082 5.6418433 3.1094527 18.532951 0.7858741 -7.0301557 0.14469528 -0.21619378 7.459319 15.56594 -18.314287 -4.141475 16.142433 -11.066709 3.0153391 6.211747 1.0768735 -8.8134165 2.7415884 -6.327043 4.9058285 9.932125 14.637785 17.900452 -2.4473825 -12.50084 1.4149444 -9.554552 -8.433435 10.83958 -1.2661763 10.126681 9.460567 -9.059516 8.332947 5.81227 11.508012 0.35217243 -1.2191923 -3.8226137 -2.3177292 18.371988 8.257853 -11.726886 -15.736755 1.0397815 1.5287083 -6.725729 1.9790576 8.406458 5.4343514 -0.39139873 0.9377838 5.940884 9.153888 4.0230474 16.103994 -3.3862236 -0.17350416 -2.5862186 1.7685894 2.172443 7.0359178 3.208177 0.9131483 -9.946458 -3.112585 5.869901 7.7800956 2.6910295 -7.4634805 0.20362408 0.896903 0.89333177 4.226146 -3.7532794 -2.1205168 4.2685184 -9.315222 -1.535012 0.65771383 -8.997964 -0.12939936 12.11733 -3.644894 -3.980942 6.4316473 -5.7271013 6.405452 -20.205608 -0.072191685 -5.794494 1.9449323 -6.4754195 7.1846848 -0.7769432 4.130237 -7.4506884 -6.386231 1.6160649 -0.011426382 13.975956 0.24581379 -5.3379464 0.8424353 1.7797079 -2.6119733 4.5569396 -5.324462 8.077388 3.0715842 2.274711 -3.6123686 -3.1888616 8.316613 8.117651 0.07063088 0.62794936 1.5271046 0.2977641 -3.1426656 6.8710485 -10.928963 -7.2356586 -4.6563005 2.3678007 -7.608094 0.27345288 -5.5601 8.870747 -1.5870919 1.5625633 -5.665517 9.705004 -5.9033203 -4.966701 -1.7167084 3.4747157 -0.06791629 5.8848386 13.282587 -4.874792 -9.474149 7.5367723 -2.6541977 -3.2874599 -2.824756 -5.0826373 -3.0819297 12.315746 1.3699688 2.1790507 -0.8318284 7.9152346 3.624322 11.342473 1.4035735 8.052566 -1.7689543 5.20331 -10.388399 2.9675663 1.2546223 6.4304147 7.8422427	N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is a conjugate base of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine.
193042	-3.3885565 3.384053 0.3200187 -4.9951434 1.1451552 -10.034291 -7.2945247 1.5078495 -2.523438 1.6899862 7.756365 -9.887853 -1.2060158 9.772738 4.488485 -0.2485625 2.569707 1.5469016 -12.250499 6.3558555 -4.5891066 -6.539941 -6.7455564 -5.9986906 -0.60887724 0.50648534 -2.7579665 10.306845 -0.3988339 -2.6986227 4.253409 -6.5829496 3.181512 2.066528 2.2705169 4.4780574 -0.7093489 5.6673803 -1.6710718 -3.311027 -5.244729 0.32272458 2.3997555 -4.0336 0.69276303 -6.9944983 7.6190076 -3.1368382 -1.0297692 8.337429 6.6349173 -1.1786144 5.989056 4.3075857 0.6036304 -0.08444192 -5.324642 -1.0085436 -4.485984 -1.4955494 -1.2604517 -5.211404 -1.9078906 6.6185217 -0.05644334 0.4819632 4.5027785 -0.34574127 0.7176786 1.5208483 -0.75193465 -0.22725901 1.7067499 0.8679333 -1.4899069 -1.1894765 -6.312594 12.962466 6.2116213 3.5062594 -1.3236343 -2.3597565 3.1596923 1.9821024 1.8167658 -2.303503 5.6439013 -3.5922 14.920254 -3.843617 -1.1379433 -5.184737 -2.938548 -3.5235462 -2.0333073 2.4757173 -0.93564093 3.0751016 -5.638296 -0.11677573 2.2117324 -5.38097 -8.858852 -7.1875362 5.586768 3.3079126 -0.56184465 -2.0969212 4.0268693 3.4587014 -3.9501135 -3.1546504 -4.14575 -1.0986029 9.74987 -5.3757477 -1.0065229 2.0239513 5.484152 7.1003194 3.358639 2.3682647 -5.6590304 2.1701863 8.516112 -11.3311615 6.483509 12.389724 -1.9678663 1.314901 4.124791 2.6863418 -8.382155 3.1070132 11.04327 5.8823028 0.04822971 -3.3733428 7.3596745 3.8871243 -2.7558305 0.04577771 2.7194896 6.543625 9.498541 -9.971159 0.061411694 1.5452485 -10.063249 0.6728579 5.6693764 -2.7332416 -12.404589 1.7275993 -1.6813282 1.3234414 7.5297565 0.93534696 3.255074 -6.1522045 -5.6379547 -0.40571743 -1.7833272 -7.1012826 7.287826 -2.9870837 12.592834 2.9660802 -2.363833 -3.2267787 -0.23711942 5.0110264 6.6025796 -2.3619902 -2.473124 -2.0711994 8.203482 5.278082 -8.066371 -1.1329417 2.2125537 0.004765302 -9.928212 -1.1849973 6.1303344 2.1633556 -2.2259789 2.7539582 2.4672546 3.8681955 8.062835 -1.1173799 -1.4739672 0.005318105 -4.3575897 -1.2318382 5.309628 1.228766 0.27388307 -0.9025196 1.9837412 -6.3263264 2.3962321 4.9346414 3.7686493 -1.1161073 -1.5117834 -1.9123939 3.5338712 3.4906719 0.5918433 2.8398983 2.2884367 -4.0723085 3.2845864 4.7310076 -2.5655658 2.291972 -2.5399036 -2.9208846 4.7588463 -8.352994 -7.9907737 -1.8497152 -7.4803543 -2.4938455 4.585677 -1.7892396 -0.054971892 -1.363301 3.406876 5.852808 4.5434585 -2.1743898 0.40332484 0.85491836 -1.5597926 4.146113 -4.3113923 -1.6163282 -0.043584988 -9.241782 -6.105952 0.25679788 3.9260874 -3.5052369 2.5855076 0.10994141 -8.553237 0.37017357 4.4024334 9.098855 5.156032 2.6406004 -5.1013956 -2.3765633 5.4869885 -6.1396894 -2.5855765 -7.140268 -1.6836722 -6.85336 -1.9419916 4.118403 -7.542283 -0.43434182 -2.9158697 1.1987882 2.6482477 3.6712322 0.3505928 -4.3199406 -0.6549592 6.3965807 15.341315 -3.4424322 2.040671 3.9585047 -2.2976868 -0.351466 -11.830965 -4.8565044 -6.436172 10.36179 8.537494 -4.733644 1.1832184 -0.977275 9.422271 0.31656379 3.6758437 1.4820386 9.11533 -4.9150586 3.3219674 -9.1657 -0.44647905 -3.537163 1.3580447 7.333013	Dihydrocubebin is a glycol that is butane-1,4-diol substituted at the 2- and 3-positions by (1,3-benzodioxol-5-yl)methyl groups (the R,R-configuration). It is a lignan, a member of butanediols, a glycol and a member of benzodioxoles.
25113109	-1.726901 6.34428 1.7781729 -2.4242916 -3.1438265 -9.91262 -0.23531663 -0.74524176 3.7464437 1.8813121 0.61421573 -2.73655 -4.471495 2.6828034 1.0577691 0.093419194 3.8143585 -2.565236 -12.812398 5.6487665 -2.7971156 -9.14399 -5.0657725 -2.2504723 -3.8729703 2.037746 1.9470994 3.529286 0.24881479 -3.8928556 1.5513384 -3.3859441 0.9692172 5.2972264 7.7267675 1.5298256 -2.2935596 5.375316 -0.55617493 1.122744 -5.9590907 2.7716625 1.2621679 -1.251143 -2.62454 -0.3346839 -0.89085346 4.0966024 -2.5629268 8.568361 3.3964593 -1.0857091 3.3777015 0.16696948 4.3614054 3.3283696 -1.590047 6.3922234 -0.81122833 -1.6454756 3.187418 -4.722161 1.6923006 6.315317 -3.5775752 -1.0140123 3.9343495 2.561651 -0.4020813 -2.7036374 -0.3714078 3.361999 -4.7954087 0.9638681 0.8107963 -1.8115346 -4.649245 5.7615533 0.14639737 2.5726979 -4.059299 -3.6965182 -1.4708048 2.1645865 2.9217415 -3.3163176 4.1247144 1.6733648 5.3772306 -0.9181891 0.68532765 -1.6914225 -1.4154984 1.4908335 -0.18214652 1.9447725 3.0175545 1.835563 -1.9693187 -1.4994512 4.8944106 -1.5525297 -6.620529 -1.599029 4.9800076 1.4064512 -1.657008 2.7960875 -0.16689543 2.144301 -3.0751839 1.3035983 2.1681123 -1.7197765 8.312005 -4.3194 -2.791711 2.4744368 4.0001416 3.7178063 1.7017497 2.1886725 -6.996369 -1.5074211 2.1021843 -6.9487143 5.655132 6.0871077 -5.9727144 3.7779684 -0.72549534 3.3742476 -6.9631567 5.519675 11.615731 0.9620404 1.7211332 -0.7809732 10.455004 5.148769 -3.1333141 -0.18464693 1.2448888 2.106282 8.904033 -6.4422736 -4.65142 6.338837 -4.5235753 0.555539 2.3828623 2.308197 -6.494649 2.3398101 0.99249774 3.3143866 9.7232 4.9325767 7.348534 -3.06724 -6.847636 -0.20529738 -2.9284265 -1.669591 0.88429576 -1.437851 14.086111 2.034928 -4.844647 0.21113256 2.8640676 5.0298033 4.192403 -2.1474442 -2.2754889 1.4459342 7.7261367 6.937742 -2.896026 -0.66723055 -4.985849 -2.3322885 -7.39041 2.045125 1.779403 -0.40965682 0.70936 -1.1031716 2.4994364 0.369641 4.871538 3.9670873 1.619132 1.5369179 1.315968 3.4360027 4.9719825 1.2763331 1.7511076 0.056233138 0.48184997 1.0315493 2.9840078 6.4505634 2.5939393 -0.8117133 1.0487316 -0.6569642 1.940982 4.1377015 3.117385 0.020246461 -3.365487 -2.3612971 0.11736518 2.1698043 -2.1322162 0.9572413 4.171666 -1.2655435 0.0037730113 -1.0178233 -0.80016446 6.1294336 -4.230772 -4.331994 -3.6125648 3.611394 0.38463873 2.3799033 1.4509362 1.391114 0.22151837 1.3317193 -0.11583994 -1.342111 3.8708656 1.573817 -7.2075233 -4.612325 -1.2011998 -0.96736115 -2.8284879 -0.1111947 5.2579465 -1.06072 -1.6311644 -2.014851 -2.0290751 -1.4193932 3.9469059 1.6068298 -3.456482 4.468554 3.1430957 2.5805821 1.1457973 -5.2500987 -1.8412155 2.8976302 -3.905113 -3.2193801 1.9997883 0.76899713 0.9196345 -1.6695251 4.254306 0.17720124 3.7997518 -2.842345 1.1750385 0.58792746 -2.5092094 1.833668 7.1209254 7.82533 -0.9895085 -1.8169997 1.4142107 2.270675 -1.4491413 -0.4609599 1.2965887 0.77450615 4.774011 -3.9209783 -4.8203835 -0.4172047 5.9389796 2.4521837 3.3008633 -5.562128 11.010733 -2.3943753 -1.0406544 -9.198743 -0.5509242 -3.1688855 6.390888 3.2181833	Alpha-D-Ko is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo). It is a carbohydrate acid, an aldooctose and a monocarboxylic acid.
11703004	6.2986484 5.5877857 -3.005423 -2.231761 -7.7452774 -4.096321 -5.1254897 1.0414238 -1.0703803 8.709262 6.0390334 -2.5298932 4.1535554 10.681264 1.4574695 -1.2343321 12.531037 -1.2011344 -8.792809 5.940125 -4.349998 -6.718205 -4.706936 -5.713741 -7.1323514 -1.6170218 3.731566 15.058161 -1.5355119 -2.8309374 -0.60201424 -0.69057024 0.30220413 6.9928465 9.2325 1.9976583 3.229196 3.5375547 -1.2898673 2.2615304 -1.6548324 3.1776664 6.5898633 -3.5486522 -0.8822071 -4.445654 3.3513968 -3.7185268 -1.9392661 4.0570087 7.7021623 -2.0452979 3.4796472 2.043528 3.4204082 5.590377 -1.6755296 1.1969906 -0.5264472 -0.08908276 2.785684 -3.5829833 -2.537513 7.683295 -2.1061842 1.8645287 3.4469583 3.979383 3.9562263 -2.347843 1.769627 5.16573 -5.480082 -0.7295818 2.2428594 -2.9240556 -7.9599724 7.6292505 6.9804544 5.1890798 -4.970743 -1.8414233 1.5428109 7.2537785 3.3147001 -5.8629107 0.71969473 -3.4719934 12.116359 -5.3563495 -0.15387097 -0.6419592 -0.12071501 4.545936 -3.8899307 3.0415602 2.3063214 0.42102715 -2.394414 -0.85058296 3.9584699 -7.3973484 -5.7711935 -1.7217618 2.2727332 1.4572113 -5.3902006 -4.160773 0.18945293 5.877855 -4.5695686 -1.3382863 -3.8525186 -2.7934172 2.9059334 -3.4129696 -1.5638096 1.2662239 5.3587794 5.4343686 1.713973 -0.07962488 0.1685684 -4.2071924 4.1058006 -10.050826 9.062125 4.3932843 -2.4108665 8.90425 4.6305513 -0.17952436 -11.347794 3.0768068 8.573523 2.5650692 2.6416957 3.877672 8.288148 8.00856 -4.3415875 -1.9959735 -1.2467448 6.1324034 4.8196225 -9.700529 -4.254004 4.9417796 -5.324277 0.23678485 -3.4837215 -3.1593354 -9.631064 4.3765383 2.9399245 -2.468479 2.1412563 5.058021 4.9319363 -4.541552 -5.871552 4.2531614 -3.9429927 -4.9586596 -4.594978 -1.0114726 6.131359 6.1048913 -5.3296347 -2.6634233 -0.98197603 6.556469 1.8095903 2.8094635 -0.79165995 -3.7174416 3.3205643 7.6393223 -0.6139104 3.2642848 4.850018 0.6041696 -5.7955384 -0.26865125 2.9840434 -3.4084542 -7.1518345 1.457765 0.14828736 2.2150652 5.846209 4.1334143 5.045398 -3.3946154 1.4433506 2.9224522 6.8788295 -2.9226198 1.7667507 3.972398 0.4133449 -3.0943568 4.1601977 4.8736343 -0.9289824 1.4543743 2.1981761 -3.021823 4.384333 3.2901897 2.6793177 2.1865137 0.07844482 -2.2914126 3.0751376 2.3789768 -1.2039281 -3.2431033 2.090281 1.3087623 3.0802567 0.30724576 -4.437471 2.6095955 -5.8605804 -2.3732657 -0.9849489 1.6072015 -0.9098021 0.86123466 3.5000985 2.9410005 4.3991294 -3.747889 1.4743849 2.113883 2.1953762 -1.5339893 -1.9440536 -7.2170057 -2.6426847 -1.41897 -2.2084885 -1.3031753 -2.7113464 -0.37375715 0.48570186 1.7207103 -3.4684188 -2.329129 2.1311595 6.2164464 0.72451186 2.1248329 -1.3621244 2.0184293 4.5547934 -4.4160905 1.7342607 0.4207765 -4.8982053 0.633805 -5.223672 -4.29088 -8.293879 -1.3260388 2.761325 0.06514809 2.660573 0.3191959 -1.4950393 -1.613739 -0.067948185 6.757726 1.6596773 -4.8786645 -1.5437124 2.6508057 -0.44459617 -3.7427442 -13.18297 -0.25418314 -5.3605247 2.0815387 0.42233524 -5.435687 -4.931696 -2.3439262 5.1086106 4.6108265 1.955555 -0.90977347 9.324672 -0.037008315 -2.3881032 -10.082115 2.8177805 0.012034595 -0.47366655 4.992717	Eunicea sesquiterpenoid 7 is a sesquiterpenoid that is a carboxylic ester obtained by the formal condensation of the 6-hydroxy group of cyclodec-4-en-1-one which is also substituted by an acetyl, a methyl and a methylidene group at positions 7, 4 and 10 respectively with the carboxy group of pent-2-enoic acid substituted with a hydroxy and a methyl group at position 4. It is an antiplasmodial drug isolated from a Caribbean gorgonian coral Eunicea sp. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, a carboxylic ester, a tertiary alcohol and a sesquiterpenoid.
49852422	5.4162154 21.021423 3.71523 -6.3121176 5.394208 -26.584839 -2.3665845 14.412129 5.4210796 12.413523 14.936 -14.97978 -0.81596315 8.742779 5.341386 -7.556952 7.6602087 -1.922926 -33.65625 16.172533 -20.528528 -18.287975 -18.719265 -16.135302 -16.685291 5.772667 4.383228 17.086296 -7.1428485 -14.830244 -0.3895578 -0.30759445 3.1165924 16.963654 19.15113 8.164415 3.570634 18.195196 1.1892308 4.453849 -13.271892 2.5575843 -5.2759423 -7.660195 -19.009686 0.10503857 7.3371406 0.8870734 -2.6142256 10.972844 20.166246 -0.033315897 10.482014 11.463891 18.399948 -3.6899116 2.8963675 0.048205346 -8.536892 -13.082443 3.9035497 -12.26802 12.354795 17.250189 -7.095949 0.15955594 7.252115 2.4881723 5.1203103 4.944938 0.715089 8.80728 -21.550596 8.000483 -1.0044775 1.8451608 -18.712297 8.81393 5.232621 7.413718 -8.689971 -9.301282 -1.5237488 10.188764 2.6036353 -4.3917327 11.129137 7.114374 16.235977 -9.159543 -4.351708 -2.7700388 5.682095 5.3304777 -6.4800572 1.2696838 14.259108 -2.7017972 4.166422 1.7312394 9.889738 8.150576 -12.345071 -2.7629883 -0.2207812 -3.8959186 -0.28367323 0.48116243 5.2088757 21.518099 -17.39969 -6.589074 -12.011928 -2.6995156 13.480808 -3.251734 -2.3574286 3.4763787 13.109321 13.280204 15.731071 -0.9112005 -25.881088 -1.1461027 11.285571 -19.879505 29.71546 15.6850605 -4.261217 19.200283 13.300576 2.5456 -19.397026 20.4163 27.568903 0.74761486 7.108518 0.23135515 28.529016 16.003345 -1.8000506 -5.683708 3.7731025 16.608402 28.247297 -22.81307 -7.194994 25.398647 -22.29268 4.7672505 15.307977 -0.3005761 -24.45926 4.1055846 -6.1382356 5.269193 21.388445 20.154112 23.286512 -12.257654 -14.661195 0.8114087 -22.188196 -10.014317 6.726954 -12.651491 32.806225 11.797827 -16.684017 -3.0892272 5.78136 11.976957 13.087751 -5.540866 0.8142338 -6.722093 25.754517 11.414073 -2.610464 -5.096271 2.2974303 -3.596729 -8.343867 -0.64915913 15.787162 1.9229248 -2.6880732 -4.0829773 3.3449423 -1.9054273 16.8175 11.596717 5.02177 -5.8709884 -4.572496 7.204708 4.3858833 -3.6630132 -3.3638198 -3.0488768 -8.512461 -10.239088 12.457289 16.988358 1.6461706 3.704506 3.5810657 -2.9701507 12.920478 14.534496 5.599445 4.2828884 0.16858864 4.94203 2.9211776 12.933234 -6.996807 7.6548605 12.876225 -1.0767357 -4.1225586 -8.8570595 -8.814847 9.415903 -17.390455 -10.297303 -6.558684 3.5870426 0.9738061 -1.5624944 0.22675121 13.275748 -7.8187766 -5.08494 -0.06992558 2.6753638 17.072918 -4.031366 -4.1226482 -5.6082315 5.696327 1.3472818 -1.326888 -4.7240605 11.704807 -4.061776 1.0472777 -9.330282 -4.992019 -2.46618 15.026176 8.60997 4.170305 1.0188217 -3.4772086 8.066836 4.206056 -19.89375 -4.245649 -1.4309227 -3.0685759 -9.426859 -4.455884 -2.5425413 5.916503 -3.7085185 9.818422 3.1499543 9.460132 -7.1848974 0.92123914 5.736189 12.880233 -1.9692307 23.499636 4.5680203 -3.692982 -13.626865 -0.7543975 1.9077871 1.2197359 -6.610495 -6.561917 1.933619 12.945905 -10.692775 0.5173852 -6.409553 9.068335 -6.0118327 16.046207 -5.673411 15.623207 -7.9397774 0.9112825 -18.087158 -3.599254 7.6312947 7.5270076 7.46645	(S)-ethylmalonyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (2S)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (S)-ethylmalonyl-CoA(5-).
18340	-3.064457 4.082335 0.04427862 -3.5319543 1.0202497 -4.6392694 -5.1251307 0.9185225 -3.1463637 0.91555536 6.123252 -6.2087817 0.9199176 4.8245397 2.8254218 -0.51507723 1.3152989 0.075601056 -10.211739 5.3177395 -3.2462485 -4.4852424 -0.26987317 -5.9460745 -2.0804493 2.0795472 0.30217516 6.3869524 -2.3151026 -3.8831313 2.1726587 -2.4966938 2.2435431 5.259987 1.2454969 4.5062027 -0.57626075 4.220894 -0.3132058 1.4056973 -2.5687184 1.2835262 -1.718533 -4.235026 -0.7358422 -3.9245536 3.7073922 -2.716152 0.23581764 5.3489017 4.63738 -0.1751667 2.4488168 1.8114989 1.0726657 0.63202834 1.2310655 -0.86525536 -2.3506684 -3.3933825 -2.865006 -1.3557352 1.4464921 3.934115 -0.12465411 -1.9071039 2.061571 0.21645296 -0.112250686 2.8399098 1.3567157 3.3835766 -3.106594 2.6600235 -2.3701813 -0.7011137 -4.721083 5.1528177 4.2893295 7.0780363 -3.3353486 -3.4009168 -1.4621494 1.6029614 2.5438519 -2.951939 -1.0759776 -1.0221227 9.249747 -1.2074635 -2.7890334 -2.7159836 0.33399197 2.74836 2.0991645 2.5308418 1.0869153 -0.13188775 -1.2613517 1.1447192 1.4192165 -2.838873 -4.422046 -2.9202447 1.3468935 0.9133531 -0.7714173 -4.9784474 0.84461 3.997564 -3.936986 -4.087406 -4.8887014 0.04462193 5.6428547 -2.261996 1.7122575 2.0376415 -0.4358925 2.749758 2.408465 -0.45056945 -3.5128288 0.18561392 4.230331 -6.6395774 5.968756 4.864454 -2.9472704 3.1161866 4.6814065 0.1593692 -5.397042 3.1547775 5.816272 1.2475593 -2.941548 -0.26468647 5.691081 3.2346077 -3.069181 -1.358729 -1.684185 2.6214604 6.596373 -8.534708 -2.1220632 2.8138804 -5.3288984 2.815332 5.227134 -0.82292974 -7.171362 3.0667846 -2.0492249 3.015074 6.603274 1.9342887 3.2361858 -5.3424845 -4.780278 -0.78794545 -3.2803035 -3.6409185 6.179568 -3.3431923 7.236982 5.131466 -2.7556045 -1.6796491 -0.14113618 1.8229415 3.5899782 -1.5884339 1.8165123 -2.6445298 5.170892 3.7717986 -6.742419 -4.1963863 4.2354984 -0.9199835 -4.737355 -0.569915 5.1860356 0.70203304 -3.4969451 1.8122016 0.42832997 2.3475926 3.5002592 0.94197655 1.050556 -2.1786075 -2.9217262 0.085283056 1.8889482 -0.46627134 1.2390066 -1.4815811 0.37239867 -3.8337264 3.0763545 2.671335 0.45110705 -1.0681998 -1.3621653 1.1743377 3.0652359 3.116097 -0.67638385 3.3469422 0.8423865 -0.8388342 2.4079154 2.2695 -3.39619 3.16048 1.0079252 -0.7191851 3.8899963 -3.1449265 -3.7546422 0.81124705 -6.899534 -0.5867549 3.0003471 0.07038179 -1.2130443 -0.8116846 0.7873695 6.642144 -2.8814187 -4.121571 0.43846285 1.6774194 0.9024132 0.66875756 -0.22499949 -0.5586582 1.049379 -0.45622087 -0.13251767 -0.9600934 2.0800111 -1.8133471 0.90974313 -0.96627164 -2.247107 2.223138 2.0346508 3.2723372 3.7198122 0.65466684 -3.744939 -1.3757975 2.4973855 -3.995293 1.4545275 -2.4607677 -0.9320948 -4.3641634 -2.645894 1.7675455 -1.0690837 0.30538124 0.85574085 1.7477118 2.2483451 0.7988829 0.26067674 -1.7808268 0.5735306 3.8054142 8.589529 -2.2647161 1.2449394 1.2054781 1.4292765 0.072732404 -6.0986085 -4.6805477 -4.2026544 3.823794 6.217881 -2.2173328 2.8402317 1.5221663 4.0648847 -2.2214901 3.6704004 -0.3276695 6.631913 -3.3485334 0.6443495 -5.5065355 -0.29752165 0.2369338 2.0406125 4.989898	Midodrine hydrochloride is a hydrochloride resulting from the combination of equimolar amounts of midodrine and hydrogen chloride. Midodrine is a direct-acting sympathomimetic with selective alpha-adrenergic agonist activity. The hydrochloride salt is used as a peripheral vasoconstrictor in the treatment of certain hypotensive states. The main active moiety is its major metabolite, deglymidodrine. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent. It contains a midodrine(1+).
642249	-0.69892764 2.091016 -0.89635205 -2.0328577 -1.0501143 -4.319742 -0.3480888 0.59997773 -1.1403937 0.35019583 1.6359737 -3.6343052 0.22106968 -0.1468597 -1.1830976 -1.0262425 0.4544623 -0.19346906 -5.0280685 3.0918348 -1.8000469 -2.6387217 0.13015458 -2.371026 -1.33805 -0.44168437 0.03148386 1.4838504 -1.3646635 -2.757361 0.34561932 -1.373407 0.46101993 2.9738321 1.7123736 2.1689143 -1.7511139 2.7741642 1.2719249 3.1441114 -1.2638658 1.5179111 -0.96979594 -0.8778062 -2.8374882 -0.4683599 -0.45876408 0.73310924 -0.951826 2.6597824 2.3545976 0.656488 0.085964605 1.4483261 1.3771532 0.5718633 0.6950997 -0.5086982 -0.6973009 -1.7704291 -0.81288934 -2.4447434 1.87167 3.5703201 -2.6831326 1.46451 1.88411 1.7028952 0.75382453 1.324687 0.75983703 2.290154 -2.7285028 0.46936035 -1.5083494 -0.91393745 -2.5451586 1.7084937 0.14191028 3.3584273 -3.224113 -2.144924 -1.2287385 2.3360248 2.482082 -2.110045 -1.0899783 1.1861452 2.3961399 -0.085669205 -0.8045909 0.52905864 0.043478817 2.685478 -0.30053544 1.2963291 1.0723116 -0.8304579 -0.47617668 -0.6814184 1.6214685 -0.43087444 -1.6537163 -2.300914 -1.2437794 -0.56939685 -0.6077351 -1.3868277 -0.87467104 1.4139757 -1.1905457 -1.5573249 -3.013229 0.25150502 0.3271082 -0.15551756 1.4790896 1.7012428 1.1544135 1.1884279 0.9699645 -0.11573889 -2.2890904 -1.0006307 0.89335483 -2.548496 3.7820547 2.9098282 -0.6164075 0.42913827 3.2885804 0.5029046 -2.378673 2.7780921 2.9272418 -0.03072267 -0.82063943 1.1744757 5.3751097 0.76474786 -1.2864525 -0.08107783 -1.19787 1.0740695 4.778119 -4.152418 -1.8133755 2.5909085 -1.5879904 1.2727606 1.2090337 -0.18376659 -3.0374882 1.1697121 -0.061546884 1.9481231 3.5550814 2.321182 3.122529 -1.3281198 -3.9729834 0.10694767 -0.67652726 -2.0715382 0.50927347 -3.0168815 5.5224175 2.7025783 -2.2233264 0.5903491 0.60893965 2.4573746 1.2975178 1.008951 -0.013306826 -0.35056597 5.490413 2.951521 -2.732977 -3.7872384 2.1638255 -1.5519359 -2.9359977 0.23534842 2.509133 1.1420388 -2.674804 0.2774568 2.2601972 1.6051816 2.706017 2.7398899 2.2127202 -2.0896575 -0.8852213 0.42453492 2.272956 0.96514416 0.9200204 -0.9420005 -3.205452 -0.19270636 0.93980014 1.6165044 0.28647637 -0.12614337 1.9409199 1.1194923 2.1400752 2.416659 0.32569566 0.30596915 0.016120315 -0.5436375 1.3839018 0.4494798 -2.4362624 -0.20134363 2.7413728 0.32393703 -0.5978191 1.8588642 -1.9021856 2.5173895 -4.6800795 0.53714615 -1.7178876 1.548741 -2.7213082 1.338595 1.4767392 3.0084062 -2.5649862 -2.0689008 0.9258667 1.4485508 1.8266528 -0.47757742 -1.4295197 -1.1452159 0.46935266 0.79569083 0.13902755 -0.1445721 -0.17076837 -1.999817 -0.47137094 -0.57616645 -1.9018207 -0.01484973 2.4017599 0.87260145 -1.3482304 -0.012367897 -0.48743495 0.7762513 2.1372974 -2.435512 0.7520653 0.2987811 -0.25830242 -3.1073277 0.123021275 -0.37655193 1.397667 0.24949905 1.451303 0.5285282 1.7729605 -1.3363643 -1.45045 -0.31531924 2.083125 2.3290277 2.4551616 0.11390616 -0.84154415 -1.1958971 -0.032627493 -1.1571876 -3.827331 -0.39214414 -0.6307236 0.9484527 2.7302916 -0.7463149 2.0470276 -0.2705233 1.6333125 -1.2632867 4.505507 -1.1901878 2.8531363 -2.1668768 -0.5858746 -3.3416398 0.16690588 -0.22761965 1.888821 2.652277	Methyl gamma-D-aspartate is a dicarboxylic acid monoester obtained by condensation of the side-chain carboxy group of D-aspartic acid with methanol. It has a role as a bacterial metabolite. It is a D-aspartic acid derivative and a dicarboxylic acid monoester.
68682	1.7022126 10.938691 -1.0565851 0.059283897 3.7213428 -19.750576 -4.1036844 2.212242 6.7018986 6.545658 -0.6798007 -8.187817 -11.233917 4.560756 -0.0033892095 -0.5973414 5.5073533 -7.2937284 -26.990683 13.54043 -9.3042555 -16.543858 -13.947155 -6.9223056 -10.796287 6.871961 0.742664 9.025997 -0.08407851 -6.113251 4.1279507 -1.4022676 3.4383976 12.786041 19.64511 -1.954631 -9.260825 11.295145 -1.1747892 1.4368063 -12.64667 3.2345715 0.11189091 3.692753 -7.2110305 -1.0677792 -2.5027814 6.959909 -3.0650005 20.897146 5.704519 -3.856617 9.201151 1.4500021 12.819915 0.97855085 -1.2812376 9.362867 -5.5199265 -6.4613476 1.8744311 -7.6569414 6.1073503 10.761629 -7.2969723 0.06232763 5.488925 6.455789 -2.4303517 -4.24189 0.475696 8.80521 -13.753375 2.6982977 -0.38424027 -7.1877365 -15.344221 13.692479 3.4108264 7.2326303 -14.87306 -8.038893 -4.6115766 8.220853 7.242749 -7.1052876 8.924426 2.7135696 15.331433 -5.7599187 -0.86648655 -0.22361396 -4.679824 4.4790645 -5.752112 -3.3884666 4.1338134 -1.0240852 0.061186403 -0.50802577 13.014525 0.2196663 -14.231503 -0.63998836 12.794382 2.2283013 -1.619594 -0.052465856 -0.8060679 8.824466 -9.731499 3.546468 2.238452 0.5784976 18.775833 -12.468571 -1.0583929 6.0828333 11.276638 10.412838 8.555594 3.0862346 -17.403261 -1.7921093 6.466689 -20.606707 21.086355 9.604847 -13.408318 8.482857 7.2752166 2.3621151 -13.081559 19.178358 23.984213 1.880034 5.5718517 -1.5873392 15.814389 11.759395 -6.070033 -1.9419675 3.8435576 6.465569 20.748856 -7.3204956 -10.574083 23.102394 -16.44866 3.8503199 10.2201 5.905608 -5.74111 3.0760758 -2.3630788 7.4810834 23.852081 11.664937 17.795498 -5.349848 -19.479858 -1.7634916 -12.38944 -1.9061462 4.3324027 -5.712297 30.800314 7.858145 -9.657803 -2.3243759 4.5691304 10.286779 9.182665 -4.8910737 -2.0748467 -0.9141158 13.20222 13.31488 -6.8171372 -7.372837 -9.433822 2.7805347 -10.57482 -2.6429284 7.3912816 -0.8941235 5.7927723 -12.162566 8.287558 1.3329656 9.022116 7.599975 2.0487893 3.7167284 -2.6152 9.271334 0.10566418 2.4904964 3.0986178 2.1252246 -0.6025894 -5.582354 8.177215 12.616663 8.491395 -0.737274 -2.5397038 2.5046232 -0.06937291 8.904554 2.5604134 -1.6288677 -6.71905 -4.7075386 -4.062424 10.625342 -2.0811293 -2.896433 1.9166285 -5.663447 -0.4987822 -3.8965366 0.093355894 10.9760275 -8.68135 -12.33229 -14.691741 -0.90499556 0.9862324 8.345572 -1.9740651 2.7802515 1.7997969 3.2609324 -0.99992377 5.359248 14.171442 0.06185434 -9.587592 -5.737843 -3.819215 -3.2538438 0.25026327 0.81063414 7.325786 -0.08921076 0.33734775 -6.137134 -2.4880102 -1.9451635 5.9217367 2.7490852 -5.685967 10.208042 4.7337112 9.618992 2.7694886 -20.827114 -2.6214352 4.040759 -6.4471107 -5.5345745 -0.036356643 -4.226189 5.0346107 -6.0671024 9.546122 6.871509 12.632116 -0.6886779 -1.557077 1.6175004 0.3216193 -2.8343549 17.495539 10.096148 -2.0222297 -10.036922 4.629562 5.624034 0.7670267 -9.626355 3.4027982 0.73876077 10.450695 -13.242765 -6.9299912 -1.794834 10.627404 1.4383692 6.097006 -10.090216 19.594313 -2.8560364 3.727673 -19.448889 0.052627414 -3.4519167 4.7436666 5.633727	Arbekacin is a kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has a role as an antimicrobial agent, a protein synthesis inhibitor, an antibacterial agent and an antibacterial drug. It is a member of kanamycins and an aminoglycoside. It derives from a kanamycin B.
70679005	5.393487 7.5732193 1.0785744 -5.246684 -2.1810594 -5.960183 -6.0453563 2.7342758 -8.2598 5.939905 10.417688 -5.6122627 5.0550747 2.626426 2.355499 -3.8453088 5.1067424 3.8084447 -12.1412735 3.8035817 -2.387478 -4.6201797 -0.31161848 -8.225019 -5.8653965 2.9852874 5.462289 10.393039 -5.0104756 -6.000871 -0.6974745 -2.5929632 -3.3056743 4.3421955 11.43529 6.679156 0.8555975 4.1885242 0.6194063 3.4090567 1.4493246 -3.9652221 -0.49649024 -0.10407687 -5.1155877 3.8932276 -0.7445684 0.48824686 -1.9604342 0.62496054 5.7237225 4.92965 2.641062 3.8769968 -0.3015969 -3.1545792 -2.527089 1.9260366 2.2252119 -4.4079895 0.8708236 -5.46526 -0.67460954 7.525376 1.5711541 1.0023968 2.5292315 0.11568466 4.2993875 -7.228336 5.819159 -0.85930043 -5.8164263 0.40919387 -1.8708707 1.7259016 -5.5877666 6.569527 3.3132803 4.282555 -3.7433465 0.89738035 1.4329292 8.955934 1.0390466 -2.3178723 -4.3028665 -1.8342519 8.157065 -3.8214514 3.2600749 1.6856725 5.7290683 -0.84689957 -1.365505 1.5697476 -1.2727678 -0.6241964 -1.2680472 2.4570093 4.1103477 -0.2816607 -4.931451 -2.0487986 -3.4126263 5.0676985 -2.3037694 2.0128596 2.8011856 3.79212 -3.5053864 -0.7150713 -8.974562 -5.429001 -0.18164995 -0.34675083 -6.574538 7.4726477 4.737664 8.221659 9.379191 -0.7399367 3.9812133 1.2408484 6.149004 -12.51214 7.2293024 8.7857485 -4.1538644 5.6503816 6.517808 -3.6649866 -4.7643404 2.6314747 6.3736763 -4.837177 1.4902475 -0.3480974 9.860109 3.3843288 -1.0720131 0.9152343 2.2272696 3.7898102 6.703585 -12.239785 -4.146865 6.0316157 -4.525925 -1.9446354 -2.3860645 -2.1276653 -6.919775 3.3922303 1.548847 -1.584268 -1.2338614 6.733501 10.275296 -1.8426943 -8.00773 6.2146664 1.3359122 -3.9054558 6.9076023 0.51834726 3.3631036 8.657435 -2.014702 3.026405 -1.0933648 9.448483 -1.2879769 2.8567696 -3.1309495 3.359062 9.870719 2.85845 -4.402066 -4.2497845 2.4901512 0.41541827 -7.6873875 -1.1886355 4.461911 2.9075003 -4.9450083 -1.8111157 1.6578741 4.2120194 2.8797274 8.845543 2.112422 -3.0183308 4.5887613 5.3986015 6.983412 1.0018531 5.2550163 2.0075347 2.1118374 2.1613812 0.5874578 -0.89225763 1.4670707 -3.357561 1.7270137 -5.563494 4.279773 -2.785863 -0.98895466 2.7987552 6.391227 -5.514579 4.3134727 -3.022012 0.79429066 -5.5339704 4.500744 -2.8470066 -1.7772313 7.4847426 -4.3542743 3.2210326 -10.035286 4.10768 -6.562298 0.4278311 -1.778272 5.052428 3.0824625 2.6611457 1.1299597 -2.7034023 2.107601 -3.435469 3.1873052 -4.1524596 -6.0361443 -7.6152544 -4.053393 -1.6178185 1.2946357 -3.794004 0.6609781 5.3577375 -3.2623634 -0.16773073 -3.842542 6.7075505 5.700613 2.0429869 0.35106784 2.1046202 1.5117697 -5.189069 7.634325 -0.8644407 -6.3265405 -4.2128716 3.7096763 -4.73975 -3.5293689 -3.792352 0.7776569 3.7748396 8.905572 -2.0669036 5.8652706 -1.6953089 -2.7612472 -2.6759756 -0.15080523 1.7361823 -0.72244334 8.60022 -0.81963843 2.6803417 4.7934995 -3.3146536 -7.1697884 6.048637 -3.2580974 2.736848 4.905921 4.695232 0.9256082 -1.3012245 5.6117435 6.303507 4.442937 1.4471029 2.4263365 -1.389392 0.51820004 -0.93166846 0.17422079 2.3155603 3.013673 2.115096	All-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid is a polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry. It is a long-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
638678	2.0151286 7.1595325 -2.9337146 -5.285768 -0.91896445 -9.063815 -6.5264163 2.3443727 -2.880696 1.2402346 3.0273702 -7.048704 0.7505564 2.0623486 -1.8195145 -1.5495403 3.4287958 2.7784197 -5.7512755 6.0443606 -7.549165 -0.9217552 -7.210249 -5.346457 -4.655602 1.9722818 1.5831623 7.5447974 -4.0470705 -4.1172333 0.8674207 -0.27440104 2.546625 5.70152 5.2119355 -0.31943282 1.3082191 0.47130027 1.6827487 3.934897 -3.9425125 -0.4798661 1.4532747 1.6568177 -6.256862 -1.833485 2.0382276 -0.33938828 -1.9310961 2.491837 4.079451 0.05065338 0.6003494 2.0069664 1.9988134 0.6158385 1.8735896 -0.05424784 -5.2468786 -1.0947311 -0.3285652 -1.9841074 3.0839071 3.6640806 -5.964073 3.3285868 1.4441016 4.4026537 0.61588395 0.523279 -0.27871394 6.949025 -5.6680727 -4.0554776 -0.70199305 -2.3052506 -6.1757703 2.8877516 4.6842785 9.369023 -5.2096195 -5.0928664 -1.3333299 9.534285 4.0247602 -5.126707 4.291025 0.75083566 9.205521 -3.5076356 -1.4228777 -1.0003308 -4.4960713 4.569571 -4.6581373 3.953411 -2.6856484 -1.1366087 -5.9431777 -0.9778797 0.4346474 -3.6607704 -8.287463 -3.8123696 5.782099 -3.2002954 -2.2299187 -5.081915 -4.043601 8.889701 -3.5093873 -5.018362 -0.9103205 3.2004447 7.560553 -6.0611243 3.8692017 3.3696585 6.907892 6.65568 1.3312008 -1.0035837 -6.830909 -0.74500436 7.2791967 -8.541063 13.398078 7.2934446 3.0441325 5.9102473 9.2705965 1.2695315 -10.419582 8.064342 11.103311 1.1077973 3.1629739 -0.9296802 9.6279745 6.743037 0.13958281 -3.9449627 4.215136 8.364495 6.4621253 -6.489851 -2.683975 7.6368556 -7.5821652 0.7539304 1.7684768 2.0353842 -7.127144 -2.2115846 -0.78159857 -3.102583 7.906541 1.8415751 5.4097147 -5.5417714 -7.931281 1.519809 -9.86954 -5.8361 -1.5485722 -11.554203 12.360144 3.495169 -3.5644352 -3.2369275 -7.7050996 0.5064499 5.713361 -1.3593035 0.85801977 -4.4593687 2.444949 9.131942 -5.8734927 -4.3943334 5.623911 -0.04439564 -4.450527 0.646435 8.263702 -2.7398965 -2.5886467 2.5252821 1.3985182 4.4255877 14.148271 5.846902 4.5016375 -5.193974 -6.799878 1.4267378 2.8054736 -0.45818847 0.56462306 -1.4027276 2.500708 -7.8249784 4.0057373 5.2821937 0.08871168 4.4328203 5.628428 3.868519 3.4487019 9.348842 4.540818 1.7751439 1.4340897 1.5361284 6.879744 4.3002977 -3.3824325 -2.798932 -2.4099905 1.7512237 6.2784843 -5.943538 -5.4750223 -2.6820202 -6.0850286 -2.6204062 -0.7823482 -4.1164966 -4.974581 1.5535045 -4.3880143 -0.27777845 -2.5191517 -1.6175159 4.237809 5.519672 3.6580825 1.52545 3.0329382 0.6724453 2.6973379 -5.0067077 -7.00371 0.2038527 -2.082095 -5.8200607 2.9820037 2.8472395 -3.7624238 1.41851 9.708885 4.3497033 0.8055498 3.3633738 -4.676508 6.3201714 7.45238 -8.241517 2.3744912 -3.3799012 -3.4231205 -3.453953 -4.7223034 1.4538742 -4.3783965 -2.1671443 -0.24424532 3.0792212 7.303014 0.66790783 -2.8688092 0.9563235 1.1948344 7.2099876 8.459197 -7.2716126 0.29364085 -1.6136208 -7.4410825 -4.991484 -6.814821 -4.0740366 -3.5752687 2.3110569 4.8456864 -7.1118536 -1.9719864 -1.2315506 3.8799548 -3.6887941 6.801311 -2.484694 6.83176 -2.712364 -2.0698178 -6.368669 1.8584567 -2.780022 2.5875056 3.6676097	Protirelin is a tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. It has a role as a human metabolite. It is a peptide hormone and a tripeptide.
9798121	0.9203253 4.4337745 3.1295805 -8.515609 -2.6880062 -5.961704 -1.7347069 2.68737 -2.5287797 3.447748 4.7747355 -5.1415744 0.4096635 -1.5916014 -1.5450879 -3.979351 3.2193317 -1.4626062 -8.126378 3.3271503 -5.256141 -8.221849 -5.4650846 -5.780226 -4.664921 0.7566188 3.5971153 5.913627 -2.5515633 -7.0078964 1.6067992 -5.2189116 -0.89634496 5.0020633 5.458169 2.6345944 -1.9028498 6.5099688 0.7891588 5.732831 -2.199952 -0.5428604 1.7610885 -1.3623191 -6.671324 -0.74193555 -0.69329417 3.0202577 -3.015465 6.751205 6.15033 0.049821176 2.874825 3.8710637 4.8837686 1.6414127 2.6268103 3.576495 -0.26696014 -2.0889444 1.4297584 -4.9601464 4.895024 8.30513 -4.0137086 3.757949 4.886851 1.3705506 2.47537 0.0981353 -1.1035379 4.069438 -7.0663705 0.63395524 -2.5242348 -0.2839886 -5.2266912 2.857805 0.9168576 4.24405 -8.708095 -3.5352974 -1.8593023 6.634692 5.2370653 -3.539378 2.3556318 2.5342848 8.399436 -0.4479047 0.8870067 2.156013 -1.7190733 4.2097616 -1.2861321 1.6325196 2.7481413 -0.070689075 -2.6429722 1.2605613 3.885043 0.48622417 -5.2757607 -3.7473245 -0.13580668 -0.7741641 -2.8594418 -0.55319643 -0.42177585 7.528844 -5.8864255 -1.602264 -4.315131 0.8527664 3.0434253 -2.571578 -0.78258693 3.7622414 3.922595 6.23675 3.2321124 0.6661262 -4.537862 -1.6098305 3.9007707 -8.66195 8.818063 9.30865 -0.8160813 4.6682835 6.450163 0.73516625 -8.169669 8.247234 8.463643 -0.44078064 -0.90149903 -0.22230755 14.755292 1.9412286 -2.6926284 -1.0852933 1.7111043 6.2759423 8.030948 -11.790082 -2.6754584 5.9303637 -6.861011 0.7228473 0.179609 0.91796875 -5.569376 3.657769 0.48121935 0.143396 6.7120934 6.0313544 9.760664 -4.045158 -9.851098 0.8212208 -3.8220181 -6.72055 0.6417541 -4.401603 11.214334 4.3721504 -6.5355926 2.5536199 0.5252965 6.8676553 1.5241781 1.1186774 -2.5936303 -2.4369137 10.782042 8.87237 -7.805405 -9.038635 2.021338 -0.95368767 -5.964748 4.1229305 5.957412 2.5024989 -3.7221968 2.2893007 3.126039 4.086889 7.217419 7.959394 1.3640922 -2.5624108 -0.09564826 0.42161912 5.374638 2.9908504 2.859396 0.1612274 -3.2692301 -2.5061195 3.2190554 7.2188787 -0.8380506 -2.9414527 4.454671 2.5027864 3.2846885 5.4530816 0.7809856 -0.03334786 0.42105007 -4.7621818 2.0986872 2.9737372 -5.830933 -1.4296427 5.0970516 1.8375952 1.0907265 4.4101844 -4.414816 4.7731886 -8.812102 0.9340924 -3.019144 3.9875903 -4.3892326 4.3025417 0.25398958 0.5671405 -4.478312 -3.6469564 3.0134647 2.6096294 4.2754 0.7995866 -4.8462434 -1.2441162 3.059727 0.44846582 -1.0495994 -2.1064167 2.787335 -2.7510438 -0.87815577 -0.6200218 -4.923937 1.4228581 6.2813263 2.735756 -0.40911222 2.7447705 -0.23197632 -0.6939051 6.714724 -3.6035006 0.8047701 -1.4474984 -0.94984204 -6.0781174 -1.3421844 -0.93335855 1.8874882 0.09743218 2.4614017 2.0016398 6.7528143 -4.393202 -2.5464635 0.16215011 1.7478409 4.649579 6.6965966 0.2704069 -1.9302832 1.7731843 -1.3408271 -0.47641182 -6.9392586 1.0521257 -1.0845801 2.5663047 5.400713 -1.6690102 -1.8929682 -0.20693253 5.294193 0.76324165 10.089033 -1.3812711 8.404313 -1.5378423 -0.9876024 -9.428278 1.7065368 -0.6047691 5.0033274 4.4266257	TMC-86A is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-butanoyl-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol, a secondary alcohol, a diol and a monocarboxylic acid amide.
67764	-0.92796427 1.8812101 -1.8023556 -0.9594317 1.4179668 -3.514124 -2.9162946 0.89649135 -1.0746343 0.7099008 2.6193414 -2.2470458 0.16183063 4.019082 1.7614815 0.031036943 2.5147033 0.043825176 -5.344853 2.5391517 -2.396447 -2.1931725 0.93160105 -2.4158554 0.74181247 -1.1089107 0.5248672 2.6977534 0.21931876 -0.29328406 -0.59589875 -0.0118534565 1.7007684 1.8903182 -0.2337692 1.6111453 2.4188511 0.49282333 -0.15252253 -1.1538757 -1.2333294 0.6511197 0.6646837 -2.7838743 -0.7579063 -1.2559388 3.3047562 -2.2055929 0.8345557 2.4344122 2.525499 1.5385463 1.3060207 1.3764689 -2.4304392 1.1377484 -2.3237753 -2.6046298 -1.889221 -0.8958073 -0.24300194 -0.45222026 -0.08606331 0.17110598 -0.35950667 0.10898353 0.41289437 0.56613827 -0.86381686 2.734895 0.7158288 0.05720721 0.29836756 0.4935568 -1.3354863 -2.3415165 -1.0096639 3.3071985 4.010517 2.336925 1.596529 -2.1194518 -0.5683983 -0.75224864 -0.31209522 -1.5688975 0.20190725 -1.1394451 4.5449934 -0.8184405 -1.4056803 -4.2319074 0.01647282 0.18393025 0.8605363 1.3867688 0.34182942 -0.21931222 -3.5296168 0.572319 0.5260785 -3.038405 -2.9588957 -1.4886442 1.9056797 1.4946114 -0.5757106 -0.35837057 0.43930203 -1.3361338 -1.8876814 -1.100788 -0.5591154 -0.72729635 2.5657835 -2.8899689 0.5380462 -0.108015426 0.008340359 2.6899748 1.6502248 -0.6837072 -3.1793938 -0.96551746 3.0137548 -1.7925539 2.0243394 2.1943948 -1.2342223 0.6456613 2.0250223 0.3064302 -4.4724436 0.2858613 4.4104695 2.8002787 -1.0466577 -2.6457548 1.0457305 2.3488712 -1.0544119 -0.16525413 0.02426539 2.5643969 4.3485217 -3.8658018 -1.343331 0.54798335 -3.0936878 0.81588477 3.7530644 -2.5209553 -5.596238 2.060327 -1.6379946 0.6057128 3.2771044 0.85054845 -0.9376426 -3.3253422 -0.58747256 -0.32739282 -0.60432196 -1.105939 2.1403925 -1.9585963 6.055405 0.9046801 -0.9323465 -2.2847028 -0.8923716 -0.56165814 4.1906443 -0.8944099 2.1800387 -1.5463425 2.1385 -0.49976707 -2.524451 1.4084617 3.744976 -0.7029198 -3.522478 -1.3541929 2.916034 -0.7705769 -3.2728055 0.8463745 -0.13996202 1.2167912 3.5880678 -0.51128304 -0.13960934 -1.4462312 -3.038522 -0.71787393 2.15739 -1.1933767 -0.9871437 0.08619246 1.4355286 -3.6910787 1.2496831 1.2241299 -0.4801293 -0.30903053 -0.53927827 -0.8035501 3.2537916 1.0860989 -1.2225566 3.385524 0.30090097 0.4493542 2.903749 0.2026416 -1.7150666 1.3680543 -1.5028231 -2.1069617 1.6907356 -3.4333227 -2.5293112 -0.7109866 -3.1722717 -0.5153337 2.4073966 -0.3435805 1.0968549 -1.6770356 2.3335223 4.2126045 0.877408 -0.39170772 -1.8542562 0.70661694 -1.9211853 1.0177612 0.52864814 -1.5847629 0.24872705 -2.1867669 -2.1425836 1.6019425 0.97190017 -0.90620756 1.3602664 0.36879742 -1.4744288 1.3890619 0.6264822 3.2585955 1.7428775 -0.019567683 -2.5020187 -0.6245809 1.0718051 -3.5373297 1.2091055 -1.8759127 -1.1513528 -1.5227463 -2.2086937 1.6756581 -3.4526668 -0.927317 -0.18649054 0.5888598 0.4735181 1.8982604 2.6117468 -0.39416468 0.48600566 4.1906104 4.29827 -1.5809329 1.964843 2.1791463 0.646148 -0.53523695 -3.9293056 -2.3472943 -2.5988297 2.7290528 1.9815161 -2.1104364 1.390769 -1.094479 1.9747303 0.44943628 0.7160132 0.5251929 3.3612711 -0.45654178 0.72511363 -3.1044238 1.6014897 0.050269432 1.4242078 1.5837879	3-fluorocatechol is a catechol bearing an additional fluoro substituent at position 3. It has a role as a bacterial xenobiotic metabolite and a fungal xenobiotic metabolite. It is a member of catechols, a member of monofluorobenzenes and a fluorophenol.
5281660	-3.7481022 1.9422586 -1.4121826 -1.7472986 -0.28747562 -7.1136723 -5.8703227 1.1976153 0.7050865 0.66319525 7.9343214 -8.65007 -0.13218823 13.463001 7.4332557 -0.57784224 5.996964 -0.053286288 -12.794643 5.8240185 -3.1979907 -4.8198757 1.2933902 -5.221441 0.912492 -1.3112833 -1.5594357 8.77816 -2.4781418 -1.9756536 0.94723845 -0.94580483 4.825509 4.082821 1.3330965 3.8019695 0.090441875 2.1930544 1.662385 -2.385307 -0.24233547 2.2100325 -2.1621175 -7.692075 3.8010154 -4.126125 7.7327175 -4.8963194 2.9889174 6.768208 6.149792 -1.5073155 3.0143967 4.3192744 -1.217863 2.1472864 -5.692062 -4.886154 -3.9504294 -2.3711295 -2.9872377 -2.382722 -3.013048 2.7440968 -0.24583477 -2.4960868 1.4637384 2.2195387 0.26126406 4.5852532 2.7407537 -2.4354799 -0.5682565 1.8155129 -2.6281714 -4.226283 -7.254698 11.21706 7.8527746 7.773248 0.096611544 -5.1127987 -0.098974586 -0.13152918 1.4819162 -1.1822823 -2.2731383 -3.4886706 10.322475 -3.902869 -1.9893992 -5.603146 0.545106 -0.13908659 3.333457 1.5349004 2.4999185 0.3456953 -2.726254 0.017072514 -1.0038863 -7.5072565 -7.096358 -1.7894827 4.5928574 2.9983325 0.87741077 -6.3788543 2.819491 -0.84053266 -4.8945246 -1.1450539 -3.517374 -0.043090075 7.613091 -3.5985012 0.7959868 -1.5709665 2.9607122 5.892664 4.8455515 0.7438362 -4.6339054 -2.2199051 7.190952 -7.3556967 5.702093 4.5897856 -6.1258335 2.5921206 2.6255836 1.7326031 -7.7468143 1.8180286 10.160555 5.7152896 -1.9164467 -3.0290468 2.9993837 8.726231 -3.7747674 -2.875574 -2.9295404 4.9542937 9.884465 -5.8509717 -0.77764946 0.5916242 -5.1781015 0.54603577 7.5158477 -2.3897607 -13.615988 3.267888 -3.8860478 3.6907518 6.081375 1.1168311 0.8250028 -7.67268 -4.22978 0.771405 -1.4416046 -3.695108 10.441025 -3.7788024 10.187474 5.751684 -3.2748098 -3.9844122 1.467394 3.2916665 5.3594694 -2.3991323 1.9671755 -0.90227485 3.8754218 1.4365242 -4.0785737 2.6311615 4.2469196 -1.7062582 -7.787075 -3.4892914 3.60882 -2.8909152 -5.8819776 3.9049 0.59183455 1.6901591 3.3737738 -1.8414925 1.1296055 0.42459372 -6.0742354 -0.7731134 2.8424702 -3.3387513 -1.6483632 -1.7024068 1.8223166 -6.524569 2.1245747 3.342108 -0.7977865 -0.15713328 -1.9128652 -1.6529734 4.359082 2.3504994 -3.4909458 5.0239253 -0.23894462 -0.5960636 3.5609896 1.3355576 -1.0053813 5.903144 -1.5330265 -3.3919709 2.6438093 -7.8628235 -4.882633 -1.5577726 -5.248781 -2.4578927 8.060358 -2.5565438 2.1868622 -5.4763265 4.4966598 9.246209 1.5989044 -2.4868598 -3.7213385 -0.29840088 -2.1502173 1.0769832 -0.85052395 -2.6258657 0.9532746 -5.546585 -4.255806 -0.5692044 2.0743392 -1.1590317 3.849483 -0.60024583 -2.4771001 1.4744506 0.22329903 4.710469 5.134943 -0.0037111044 -4.0406437 -1.0259883 1.7039007 -6.317659 2.068781 -6.0301185 -0.9216541 -5.5905175 -4.7850757 5.013915 -6.534691 0.3731478 -1.9625506 0.6633375 0.46942833 5.2024074 4.7364507 -4.580465 -0.18727209 9.702793 9.444935 -1.970037 4.979539 4.862827 3.2302244 -1.6041076 -9.801084 -6.454047 -7.102364 6.5531063 5.817334 -5.2009926 3.6628804 0.012860864 7.346618 1.3601595 0.45869455 1.0207283 8.241539 -2.680941 2.3901534 -3.6866732 1.0320854 -1.9516182 2.7578878 4.8832245	Swerchirin is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.
10713243	-2.3929675 7.071915 3.0829864 -0.2897288 -0.057696383 -17.17241 1.6589845 -2.3556576 10.566268 2.8092892 -1.2750435 -4.956662 -8.911734 9.219107 4.649368 -0.71774554 5.324722 -7.1520376 -21.222206 10.234562 -4.549073 -12.183743 -7.488743 -3.4489377 -9.014365 2.6168172 1.6998945 5.2220197 2.3562322 -4.237645 1.8120458 -0.8227869 3.01646 8.312946 15.633819 -0.5531759 -3.9812913 7.758074 1.862741 0.11645851 -9.896766 2.8208485 -2.6257684 0.38637388 -2.2180116 -0.20197013 -0.6316442 5.290468 -0.7831867 18.110514 5.9233036 -2.599382 8.153119 -0.3195547 12.754434 1.1940346 -3.9007752 8.08233 -3.5488296 -1.9352185 4.022167 -6.958935 0.49031153 5.3027263 -5.2928452 -1.2001339 2.6956494 4.590629 -1.900049 -7.1020646 0.06691316 3.941391 -7.1109953 3.7479906 1.1284006 -5.538033 -13.39906 10.351681 -1.0359044 2.3500195 -6.5731616 -6.96785 -4.275274 2.4679706 3.7242866 -1.4752547 7.5105395 0.97855484 6.4555216 -2.8314493 -0.8455879 -1.5493054 -0.326721 2.1513176 0.03786753 -3.3397465 7.207579 3.8297682 0.57014227 -3.891931 7.5893364 -1.0482763 -11.552666 -0.38120908 8.908467 3.8165195 -0.014858339 1.5463927 1.286949 2.5703213 -6.1160345 5.0335264 4.1221576 -2.0082376 12.221171 -8.366432 -2.8288927 4.85708 8.808471 5.699367 7.9109745 2.1841407 -9.832024 -3.0296516 3.8449526 -15.931143 12.398292 6.0149035 -11.988723 7.055051 -0.5579131 3.6614263 -9.083917 11.762466 18.319658 4.1186104 5.0540457 -3.3155656 11.848217 11.405566 -7.191757 0.9094157 3.0647092 1.4666798 17.89294 -4.9023046 -7.287402 11.944403 -10.238274 2.303812 8.469364 3.3584275 -8.322666 3.5614283 -0.30257854 5.500901 15.920982 7.171513 15.72549 -4.413524 -14.949767 1.7760801 -5.799182 0.15321913 4.602819 -2.364176 23.990112 5.902954 -8.823503 -0.65239924 7.5303087 9.903343 6.525395 -1.2694744 -1.6284568 1.5811929 8.363348 9.721582 -2.5166223 -0.05470656 -9.435056 1.5239792 -8.179372 -0.34175652 0.83838844 -4.726295 3.7574084 -6.866275 2.190878 -1.1800613 5.144558 4.3678327 2.530357 5.049561 1.1881416 6.5676503 1.6598082 0.65799963 1.5376891 1.3560954 2.4181163 -0.22216772 4.8128753 10.4845085 4.5112886 -0.04408683 -2.2897384 1.473974 1.0442969 7.6341505 1.9986044 -1.2478892 -7.0364285 -2.8990946 -4.613102 6.1934476 -2.0856068 1.7140399 4.2564797 -6.137305 -1.364265 -3.2381704 0.64390516 7.975726 -2.1404157 -9.333556 -7.5635347 1.979348 5.053319 2.199063 1.8921268 2.1200624 2.355009 2.5053916 -2.549477 0.9073408 9.212947 -0.4877787 -10.206068 -4.681959 -4.462326 -1.8016502 -1.4476881 -0.62621164 7.221012 2.248087 0.28702763 -5.6299233 -1.4984437 -2.9936142 2.0256133 2.039984 -5.717144 5.6973076 6.9222436 8.085611 -0.9237017 -12.108343 -5.312398 4.479092 -7.266154 -4.119796 1.7608887 0.35597724 1.7193621 -2.66822 5.9832845 3.483976 6.888508 -0.9247039 0.63832474 0.25329012 0.018842645 0.7546251 12.6642275 11.713378 -0.7632625 -5.6631985 6.196475 4.6468873 1.0025827 -3.3695085 0.36147624 0.0009071529 8.310276 -7.152026 -4.6049547 -4.283275 8.67851 2.90373 2.0583742 -4.899992 15.212993 -1.3476391 2.6253152 -11.843441 -1.8604262 -3.9878047 7.269913 3.119637	3-(alpha-D-galactosyl)ononitol is a cyclitol ether that is D-myo-inositol carrying methyl and alpha-D-galactosyl substituents at positions 4 and 3 respectively. It is an alpha-D-galactoside, a monosaccharide derivative and a cyclitol ether. It derives from a myo-inositol.
86583451	3.9493914 8.005444 1.4446034 -8.129425 -0.7501546 -7.0608835 -5.539466 4.3736567 -11.118143 7.8053784 12.826929 -10.272479 4.882365 -0.5953038 0.33034143 -4.2619166 2.8643787 8.013479 -14.279743 1.6957283 -3.5468855 -3.6294925 1.0065414 -14.991139 -5.7265077 8.561288 2.2512357 13.284891 -7.234803 -7.051176 0.74577767 -7.003394 -3.2958813 6.4530325 14.421734 9.964004 -3.1569452 14.525753 -1.8946102 9.216709 0.83891255 -13.036373 -2.3262677 -2.1723819 -11.950437 2.9868202 -1.7709347 3.338256 -3.3335197 7.2179914 10.3720665 7.4489713 8.819847 8.027443 4.76511 -8.486942 -0.62035996 0.8171764 1.687968 -5.2586546 -1.0618875 -14.053355 0.119764194 17.184912 5.6557207 2.0940576 1.5568818 -1.0970945 4.996512 -9.514238 3.9822679 -2.9991345 -5.55056 4.6013684 -2.1499755 3.4658113 -2.593566 10.01783 4.7002826 2.832571 -7.6434054 -0.018836077 3.3124475 12.899622 3.052943 -2.138324 0.26179257 1.4051752 15.451035 -9.767441 3.5766325 5.2176795 9.880516 -3.1848824 -1.2699755 -1.087364 -0.62670183 0.3089121 3.2503564 7.7927613 6.4671097 4.1712813 -7.515178 -2.2853727 -10.412957 7.6222305 -0.8493948 3.308628 5.903433 10.295139 -6.491685 3.7878249 -13.161022 -4.744772 -0.6499066 0.7531461 -7.462024 9.18136 9.268641 13.301199 17.391926 3.3100893 -0.6508027 0.17353462 9.385398 -22.429806 10.969145 17.448767 -4.6845794 11.142426 14.685084 -9.6957245 -5.9395003 4.0227313 10.778876 -5.2862315 4.893783 1.1814567 16.769781 2.3316095 -6.3914065 1.1797364 3.1811724 6.6202536 13.253141 -20.819456 -6.1989427 13.199117 -10.349286 -0.124623336 0.30117446 -2.470747 -11.987951 3.917672 -4.1715508 3.7116175 3.639396 12.072616 18.559492 -2.2831872 -13.515998 6.453121 -3.5311034 -8.019445 11.55941 2.0042396 5.2161627 13.181948 -4.8961735 8.156719 1.6549914 11.082701 -1.0921901 3.2902167 -1.6377094 1.6222258 17.458508 5.4202237 -13.431096 -12.071021 1.169745 2.4250352 -6.944919 0.97425187 10.641414 4.918778 -4.4653645 -1.810675 7.4840565 10.72701 2.8366895 15.704734 -0.742525 -2.757207 2.312057 6.1421967 5.43266 7.115322 7.690398 2.7639778 -3.8581643 1.8677038 3.622062 0.7347424 4.14639 -8.878306 1.1508253 -4.106946 3.206333 -1.6641479 -4.7357426 1.9116586 8.808109 -12.469847 3.9212189 -4.177468 -3.329618 -7.1507993 10.038347 -6.572481 -5.8541436 11.862567 -7.7691236 5.6502857 -23.444368 5.598269 -10.340702 -1.1519688 -7.576127 9.367234 4.5000215 2.958025 -3.6653805 -6.238224 2.8725033 -0.23683313 13.60015 -2.253827 -9.3369255 -4.836614 -3.550537 -2.866145 3.4590402 -2.6215596 1.7704177 6.003767 -1.0264832 -1.6605508 -6.3265324 14.740633 10.745569 0.91223073 -1.9542392 4.1927314 3.7540994 -6.5160246 11.361863 -6.8142214 -10.7815 -5.9421244 4.350105 -6.9998827 -3.989062 -5.83312 4.4114385 1.8741423 7.286852 -7.2169433 11.5373535 -4.1951613 -6.5965943 -4.041131 -0.86165524 3.5104587 -1.0790689 16.480692 -3.3449748 -0.7342684 10.449621 -6.8904166 -9.331287 4.671124 -4.663426 0.903315 11.244136 8.78749 1.9001669 -4.4540257 9.148758 10.082277 7.944292 1.8325129 7.3712974 -1.6178077 4.787978 -4.9087534 5.399834 0.19517304 3.219074 3.773387	(13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid is an ultra-long-chain fatty acid that is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate.
102571756	-3.4805655 6.7271605 -1.0325828 -8.39769 -0.11555007 -11.583132 -7.2269564 4.005595 -7.490002 2.312158 8.61276 -7.7872705 2.231162 3.5545833 4.875872 -4.710783 2.806119 0.2142548 -11.597863 7.5274677 -9.213041 -4.4518123 0.39775002 -10.155949 -0.7821574 -0.10884456 2.0646105 8.874941 -3.6533234 -8.663949 -0.5113152 -4.6964426 2.6467943 6.926649 0.14351642 8.312698 2.992998 4.9307585 0.080645636 5.7261553 -4.3573895 3.5253098 -0.04990858 -5.658075 -4.917978 -4.6805973 9.208841 -3.9774978 -2.173352 6.757634 11.144142 1.4382911 3.8391006 5.2670555 0.5753062 -1.9789813 0.42738897 -3.5291047 -6.0763264 -1.7152531 -0.38417667 -1.4840579 2.7014055 3.7475061 -3.7314675 3.6029954 2.4641583 1.5237322 -1.3134177 2.9688022 -0.12029146 6.8001766 -7.453802 1.604918 -4.8176775 -1.1841792 -7.75447 5.0615983 5.6228733 11.988375 -2.2421722 -5.836265 -2.1012692 3.986004 0.9995326 -4.34648 -0.25593346 -2.1470025 11.161107 -0.9262756 -2.792701 -7.155698 -1.4627428 5.8543615 1.9693935 3.2945619 1.1310363 -0.2963102 -9.521785 0.8366648 -2.3520508 -3.1678088 -6.084592 -4.206804 3.014348 -1.6466755 -2.3592355 -8.364767 0.9483551 5.0260563 -6.0773797 -8.207948 -8.733746 -0.45955753 7.299482 -4.992624 5.0456076 5.184646 -0.06042074 8.331503 3.1985497 -3.1553063 -4.730051 -0.8798868 12.111347 -10.956825 10.002687 10.836881 -0.5847801 2.609369 10.917833 1.451519 -11.353467 5.096932 8.371043 2.3170295 -6.397096 -6.9190426 5.8509526 5.6685147 -3.780111 -3.4081514 -0.7022877 6.186375 13.072144 -12.073008 -1.7984775 2.0532403 -8.708841 1.280781 11.168746 -7.2284207 -14.063716 5.070345 -1.4493964 -1.1777394 5.281727 -0.5252427 4.4277034 -11.4379635 -6.219658 -2.0979764 -5.7436867 -5.898838 7.385697 -6.4288363 13.784658 6.371584 -6.9475255 -4.5825543 -2.8956282 0.28650466 6.7892566 0.93288696 4.476661 -7.014178 8.44421 6.0690737 -13.034476 -7.2175374 12.783831 -0.4941945 -6.7099094 2.806515 6.6673894 2.5780096 -9.654564 5.3490157 -1.710938 4.5126762 10.077801 -1.6504531 0.84514344 -5.7107735 -6.3312917 -3.9140215 6.632859 1.9376358 0.08584827 -2.4715986 -0.44882792 -10.831212 3.1528103 5.778216 -2.080148 0.72251403 4.2772956 0.83661807 8.158942 5.525796 -0.012450285 7.154091 1.1525089 0.9622073 6.919054 3.9532197 -7.6426573 3.5835142 0.41598013 -1.4712169 4.603437 -5.7896695 -9.678286 -3.2003894 -10.19064 2.3962414 7.2017426 0.064129144 -3.1048343 -1.0285875 1.3462298 11.681909 -3.1554697 -5.514008 -0.2857587 2.0537817 -2.2132728 0.47336823 1.5205008 -0.64255816 2.4360056 -2.416581 -3.2276344 -0.9921905 -0.7147715 -3.8882604 3.5858078 -1.0021765 -8.02706 4.1898203 6.136974 8.1503315 6.282788 -0.41776234 -8.0390415 0.095697016 7.097108 -2.84824 2.9693441 -7.0277314 -1.2467265 -6.217866 -7.138565 5.484598 -6.235055 -0.16534409 -2.7945468 4.7123184 3.7134702 2.264106 1.7378454 -3.5571094 3.5949237 11.022846 14.060775 -7.8938737 2.5033555 7.5600433 -0.07974526 -0.36238876 -11.597003 -6.32399 -5.559954 10.132576 7.968753 -2.0222824 5.981185 -0.10013513 6.509581 -3.9216151 8.175721 0.30518407 9.502688 -5.6739626 0.62532437 -8.490195 0.63223827 0.2669171 2.7850502 6.6292872	N-benzoyl-L-valylglycine 4-methoxy-2-naphthylamide is a dipeptide amide obtained by formal condensation of the carboxy group of N-benzoyl-L-valylglycine with the amino group of 4-methoxy-2-naphthylamine. It has a role as a chromogenic compound. It is a member of naphthalenes, a dipeptide, an aromatic ether and a member of benzamides.
14213219	-1.341684 5.2967067 -1.354536 -2.092789 1.2762389 -8.828045 -6.223262 1.7547666 -4.125452 3.6072137 7.8847666 -7.635113 1.9993017 8.25415 4.977962 -0.7926733 2.867582 0.61006856 -9.664004 5.0128384 -3.5429122 -3.6406431 -1.0063598 -7.0595646 -0.51324785 0.8697618 1.3879228 8.966738 -2.0318987 -2.4339857 0.8334741 -3.0525765 3.1692846 3.338172 3.0771396 2.564466 2.2721078 2.1627262 -0.19570775 -1.3937624 -2.449575 1.9043334 1.3421849 -3.9283562 0.79417986 -4.508104 5.8189497 -3.146359 0.63158894 4.437639 6.0821724 -0.1316877 3.3854914 1.8175459 -0.7187264 0.05248076 -6.1728687 -2.510717 -1.9460026 -0.90241987 -2.4171846 -0.46876353 -2.9672976 2.793836 0.21233496 -0.39655292 1.1797632 1.7486916 0.10693735 -1.0112021 1.6861619 1.4643931 -0.909545 1.2732542 -0.611013 -3.8622968 -8.117233 9.5224905 6.477248 4.655259 2.5311987 -2.7945366 1.0393941 -0.13694534 0.12672207 -2.2869465 -0.2540735 -3.6120818 9.169547 -4.159342 -0.23733628 -5.354927 0.8709432 0.021466732 -0.6151786 -0.5528779 1.3505282 1.1464504 -5.699964 -0.523218 0.99318826 -5.70344 -6.9441133 -1.2540282 5.029572 3.2692072 -0.41338164 -4.2071013 3.1240928 0.90309286 -3.280398 -2.1779308 -3.6022372 -4.267799 7.105976 -4.6312847 1.0159363 1.0170518 2.2031562 6.308204 3.4116886 -0.02179271 -3.5843663 -1.4618927 8.29569 -9.451194 5.672406 6.066171 -2.8047469 2.754067 2.8018622 0.3351779 -6.9807487 1.1752517 7.7820673 4.4985013 -0.65438235 -4.024613 3.2890918 6.73278 -1.7380853 0.8954473 1.200914 4.1276774 10.40311 -8.1314125 -1.8985753 2.8361943 -7.265256 1.2771289 6.679012 -3.389778 -11.849082 2.663108 -1.5975565 0.7587357 4.3169518 1.1493349 2.7424357 -7.9878974 -3.9532611 0.98936474 -1.1451191 -3.305311 7.0946736 -0.28591406 10.391276 5.315448 -3.9693758 -4.198068 -1.1650417 3.0603209 6.1950817 -1.108274 0.4548008 -2.0628824 4.4312587 1.4275266 -3.6790469 2.4935305 3.4816115 -0.30538103 -8.945377 -4.0014377 3.216512 -1.4297267 -5.154871 -1.1211079 -0.46072417 0.7164539 5.0061607 -0.61847275 0.6622345 0.6175594 -3.9334724 0.96241677 5.872634 -1.5498433 0.7111937 1.3082619 3.4153714 -7.4763603 1.8946394 3.9748757 2.0352933 -0.9514992 -1.1919093 -3.8965006 5.5225973 1.7659734 -0.82904774 4.7800794 2.6647725 -3.720383 3.2289228 2.20096 -0.28334576 0.4393134 -0.8496663 -4.531667 2.7780445 -7.10882 -6.5381875 -0.6958688 -6.0853305 -0.9955503 2.8485918 -1.7314329 0.3976285 -1.3564587 4.5935884 8.152573 3.7676678 -1.7780639 -2.9652214 -1.5213557 -2.3915908 0.40716478 -2.7006645 -3.7008033 -1.3044872 -5.5476694 -3.272366 0.041337445 0.9577996 -0.8876773 0.9316659 -0.2836274 -4.13021 1.9197073 2.7953484 7.8843384 0.6247281 1.0951493 -2.0103757 -0.63141036 4.666588 -5.563317 -2.678392 -4.9064693 -1.4609739 -5.000138 -5.146098 1.0529568 -7.660445 -0.31721452 1.0876963 0.7549096 1.8707284 3.788803 1.2806444 -3.6386616 -0.0782965 6.4473405 7.205266 -0.98867965 3.99881 6.039688 2.1441696 0.21183065 -9.538334 -3.9858654 -4.110743 7.1864867 5.0180616 -3.6715956 1.5960568 -0.8250918 7.3037176 2.9335768 -0.07490155 1.1311387 6.828475 -0.69526803 2.9527965 -4.766549 2.8967547 -2.2138443 1.6403286 4.93181	(2S,3S)-2,3-dihydro-3-hydroxymethyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a primary alcohol.
126843453	-2.8191597 13.565829 6.246529 -0.59693044 2.3423905 -33.68981 2.3754406 0.1559706 19.572285 6.145952 -2.7332141 -8.905961 -17.305086 11.847709 7.3309712 -4.4130745 8.427441 -12.414849 -39.97445 18.840979 -9.876869 -22.740107 -17.673782 -9.601746 -15.416666 4.8750625 2.2205555 9.731476 1.842345 -8.234117 2.8938086 -1.6543907 5.7227664 15.124036 28.852444 -0.10826482 -8.441788 17.299551 3.2946837 0.7046851 -19.224316 4.938093 -4.0832696 1.9593265 -5.684969 0.6408384 -2.190425 11.288104 -1.9169647 34.201027 10.346572 -4.7161407 15.148168 1.2505571 23.464243 1.2415292 -5.843946 13.774417 -5.9288926 -4.399141 4.908012 -12.166132 1.7715688 9.850094 -9.680255 -0.637437 6.019489 7.158335 -1.8953359 -11.647036 1.4422652 8.784626 -14.72657 7.5759983 0.06260094 -11.24252 -26.79147 20.223507 -1.9669418 5.715114 -14.083207 -12.471396 -7.706685 5.45838 8.797387 -3.3115335 13.891034 5.8100305 13.216332 -6.43339 -1.7824403 -1.3551202 -2.4103343 4.141438 -2.95362 -9.985723 12.321583 4.5451083 0.8450725 -4.84515 15.1647415 -0.8139075 -21.33452 -0.61680484 15.012614 7.7450457 -0.3345541 1.9173656 2.7144957 7.171769 -11.739262 10.086632 6.9702215 -3.9433649 23.9964 -16.008963 -7.040732 8.069257 17.091772 13.528726 16.496624 5.8782277 -20.931128 -6.221356 8.625787 -33.04392 26.132862 13.048236 -20.935617 12.796877 0.8116869 4.0183144 -17.263456 25.664553 35.884468 8.79624 9.325277 -4.4140983 24.789845 21.815535 -14.665482 0.39033458 6.982622 6.7339053 36.518948 -12.886298 -14.466102 27.190409 -21.62827 5.3749743 16.884987 6.863601 -13.145715 4.770313 -1.9911929 12.649092 31.380558 16.349216 31.380453 -7.308748 -29.920933 1.6940986 -13.444644 -1.0652071 10.036051 -4.871955 48.13268 12.013671 -16.1828 -0.3467113 13.368381 17.744543 13.304274 -5.636311 -4.6747427 1.3434703 20.992662 18.902645 -6.6941495 -3.8005567 -17.022554 3.516113 -17.544798 -1.3939408 3.814224 -5.2011166 6.331648 -14.29001 5.382106 -1.8514451 12.350521 9.900801 3.730361 11.183077 -0.19542137 12.505807 2.8175116 2.6544948 3.5645468 2.7932374 0.53655666 -2.150868 9.910506 22.704668 9.032565 -2.0292091 -5.4325595 2.0162175 -1.2426604 14.301627 2.5043268 -4.1600404 -13.354389 -8.174898 -7.402669 13.421414 -4.1972284 -0.18863916 7.848093 -10.556698 -4.619904 -3.800825 -0.45421302 15.530552 -7.996654 -17.257307 -16.6236 4.158082 8.125322 6.475743 0.82637125 5.521031 4.491183 3.0903254 -4.1903653 3.2248573 20.444752 -0.6845355 -21.817282 -9.45168 -6.1054955 -3.7374923 -1.4550174 -1.5967054 14.446377 3.1169684 2.6286812 -11.398871 -3.6458478 -3.4585276 6.393716 4.8665032 -10.979668 9.441881 12.022426 14.15296 0.6692228 -26.62144 -10.469135 6.074556 -12.015134 -10.484191 4.7729177 -1.4254797 4.793368 -7.995262 12.93087 7.2966237 14.966636 -2.7779694 0.0042572916 2.7459476 2.468201 1.0190507 26.023594 24.35581 -2.3180974 -12.419978 10.265457 9.971756 2.4016967 -7.592885 2.8119595 -1.6508704 17.077461 -15.002405 -9.459013 -7.0149603 19.688745 5.535732 7.3546076 -9.270543 28.273258 -2.3586972 7.8613515 -23.517885 -3.3629785 -7.272128 13.54749 6.5957136	Beta-D-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-alpha-D-GalpO[CH2]2NH2 is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is an alpha-D-galactoside and a tetrasaccharide derivative.
126779	1.2643996 9.069868 -4.0375495 -4.4243503 -4.299026 -13.340576 -3.340487 0.115705855 3.8765502 3.5923343 7.7992687 -8.804636 -4.184055 13.390366 5.8853846 0.8514264 12.090778 0.68235654 -21.719706 9.495798 -3.7106693 -14.451072 -2.9768395 -5.474542 -1.9891983 -0.2162941 -1.0216283 13.664085 -1.4745854 -5.6756325 0.991779 -1.8840986 2.8427114 10.22303 11.005402 2.303852 -5.232742 7.8191247 -0.47586393 -3.2107685 -6.4508486 3.4170642 1.0345261 -9.138452 0.9931985 -2.1330628 5.4210844 -2.241373 0.9536617 13.384974 9.347879 -3.708251 6.408045 5.731926 3.0338483 6.1224227 -9.605433 0.6353152 -6.6569858 -3.3875213 -0.6532492 -4.602677 -3.5146396 10.881885 -5.2452874 -2.2417068 4.4346128 8.876061 -3.7228265 5.4131517 2.13352 -0.33909312 -8.261157 0.009912297 -0.9295399 -9.192706 -12.964085 16.902008 11.462719 13.148521 -6.515089 -6.991795 -2.1203897 5.743729 2.1463115 -5.3193245 2.0931296 -5.913142 14.479556 -6.437604 0.05912108 -2.3686152 -4.722086 2.156384 -2.8321333 5.3842645 3.5859687 2.2206206 -3.3637085 -2.229623 7.0724936 -12.327834 -15.444628 -1.4363614 12.200671 2.2948925 -2.825101 -5.0193114 -2.3968222 2.153737 -7.9970155 -1.131648 0.20189154 -1.3831398 15.354301 -7.9386263 1.0384123 -0.32291183 7.367388 10.1253195 7.1306305 2.1845744 -12.609934 -2.757634 12.463518 -14.436686 14.534016 6.2519937 -9.750783 5.9432635 4.794263 1.5540152 -17.354544 7.731942 21.45397 8.082261 3.6472442 -2.768931 10.619771 15.285735 -6.644755 -3.040541 -4.9348145 3.9918878 15.582222 -6.959766 -8.820114 9.922283 -12.416531 3.126883 10.752679 -0.52554077 -20.729385 4.3844438 -3.6369073 3.813061 15.865308 5.860222 2.236085 -9.925166 -10.640978 1.6410528 -6.410601 -1.8038746 5.545122 -6.8599243 25.781956 9.90089 -9.407321 -8.017638 1.5019258 7.2415314 8.603144 -4.0187707 -2.866936 -1.060083 9.166085 6.0150685 -3.6280458 4.7174187 -2.5822654 -1.1849132 -13.40432 -3.9994245 3.1420815 -5.4000583 -6.8515787 3.247687 2.8482308 0.27100557 4.39213 6.262975 1.7029111 1.5675935 -7.284756 0.61846215 6.7165313 -3.1543744 0.25907362 2.2114027 1.9604567 -10.389017 4.8843822 10.339141 4.321258 0.17788695 0.2980163 -1.8813008 5.506521 5.7935033 0.9798765 7.909603 -3.145555 -2.945294 2.7039623 3.6418452 0.5398236 3.0986109 0.65897405 -3.4191833 0.8935068 -9.104619 -1.8857849 4.819862 -9.537795 -8.057608 -0.3328219 -4.1517715 3.9414084 -2.643445 7.5436974 8.415501 4.501519 -0.6924658 -4.2300205 2.3117123 1.4102912 -1.5543978 -4.68586 -8.777128 -2.7541707 -9.18124 -8.083411 0.8562439 2.5571346 -5.1214695 3.2269688 -2.4207568 -2.0609396 -3.4967074 4.6979914 6.507106 -0.21306252 4.392419 2.0063522 2.695964 4.9119773 -13.287221 2.551618 -3.048703 -4.380226 -8.331063 -7.2556686 0.120191954 -3.6646779 -0.7248256 6.473818 3.0903714 6.453027 2.8098311 4.937268 -2.857534 0.6378789 11.367316 14.154217 2.388382 3.9441724 1.5707037 3.4307244 -1.461226 -13.020549 -10.713185 -4.4128203 8.091269 8.12952 -11.816259 -0.7755767 -2.1519957 12.566558 3.0746481 1.4079688 -5.543674 16.983955 -1.8669667 1.8175385 -13.942099 6.0026355 -4.3622994 5.706573 9.507571	10-carboxy-13-deoxycarminomycin is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a carminomycin. It is a tautomer of a 10-carboxy-13-deoxycarminomycin zwitterion.
71296226	6.5409956 18.511295 6.306135 -12.143595 0.93174994 -20.606356 -7.122916 7.268471 -6.552108 11.222805 17.742306 -14.964922 1.0204015 2.0017917 1.3277136 -7.2024555 6.5822206 8.714966 -30.562355 6.471833 -9.877671 -11.309778 -2.4609659 -21.730042 -13.029956 12.957739 2.7278397 21.196787 -9.76015 -13.5974655 1.2418832 -10.362693 -4.28133 13.614136 27.9576 11.536401 -5.911882 26.097786 -1.0563939 11.970055 -7.6698184 -15.417777 -4.9938207 -7.1316547 -20.398449 3.2299883 -2.04125 8.342281 -5.1224937 18.266756 20.967726 7.995317 17.186329 10.199241 16.253021 -12.997529 -1.5837488 2.8139958 -3.48956 -8.1426 1.5169015 -23.296831 1.5526375 26.305332 5.3760357 2.7537034 3.7788596 -0.2668954 9.419487 -13.702782 3.5920222 -0.06352858 -14.66681 10.29191 -3.0825067 1.7553451 -13.35263 19.142899 5.7611074 5.802876 -13.473017 -5.868977 -0.17380597 16.716938 5.156894 -0.9742719 9.114348 6.284497 25.537899 -15.931695 4.557774 7.377538 13.001055 -2.746314 -3.290132 -2.9660869 9.547242 0.8355919 9.989148 8.76852 14.63703 6.8941016 -16.28178 -2.3850224 -13.073342 9.716358 2.1778207 1.4809357 8.656303 18.335798 -13.018132 7.5043187 -16.228086 -5.801324 7.5266695 -0.4343593 -11.174887 11.915018 17.826534 18.918274 29.302185 3.7089992 -11.030358 -2.115209 14.674037 -40.528065 23.779408 28.309858 -7.6556435 22.179121 20.36411 -10.861233 -13.521314 13.733485 26.286674 -3.8803182 11.311918 1.38029 30.287909 11.055366 -12.036923 0.8251095 3.2242618 8.974241 29.719065 -31.464674 -10.598415 27.869389 -21.474913 1.8633478 8.849158 1.6519094 -21.423306 4.873005 -7.194652 8.584244 16.300316 23.648438 36.85015 -7.4363704 -28.248337 8.899016 -12.2120075 -12.192959 18.282982 -0.6635119 22.1936 21.129831 -15.580479 12.486156 11.302624 21.797752 1.0191946 3.454512 -3.766312 1.5476854 29.90762 12.635683 -17.895844 -16.896498 -3.4035707 4.839277 -13.473247 1.2671568 13.435821 4.234383 -1.8184556 -3.6778703 10.005267 13.261285 6.635117 27.460014 0.9329917 -0.086121336 1.2991673 8.231591 8.825953 11.864177 8.249885 4.657346 -8.996878 -0.56640035 9.008016 10.111013 8.734339 -9.478274 0.9775553 -2.2457056 4.5880814 5.68546 -7.644143 0.07927588 7.6209316 -17.498556 -0.38639572 -0.52007324 -6.7604866 -6.7356744 20.472055 -9.574506 -8.757864 12.57166 -11.832717 12.798098 -33.97608 0.97881836 -16.254478 -0.45513225 -8.230527 11.710157 7.443959 6.478805 -6.171552 -9.780686 2.8061814 1.7537961 28.57537 -3.581831 -16.619892 -6.6556993 -4.575475 -4.186196 4.3473253 -6.1649513 8.662655 7.8262405 0.38634667 -4.413192 -6.9197764 17.18923 14.834385 0.9572413 -5.098991 4.9497137 9.907047 -2.118434 13.622271 -18.165472 -16.533592 -5.7928452 3.532932 -11.586336 -1.2773862 -8.808571 11.922261 -0.37876627 8.332047 -8.211247 18.673386 -7.2720037 -9.751003 -3.8065505 3.213692 3.2272007 7.9611125 31.53227 -6.0032144 -10.237258 18.178759 -4.6845837 -7.501984 0.67476875 -8.375005 -1.6159835 20.244144 7.768211 1.9976931 -11.959957 15.462522 12.507948 14.641293 1.5251333 19.632185 -3.0285254 10.647291 -15.057059 5.4551463 -1.0046299 8.853073 9.287184	1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-), a phosphatidylinositol 36:4(1-) and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol.
44285	-2.8434992 3.807364 -2.6196606 -1.8436364 2.1115513 -7.932645 -7.1464105 4.2704277 -4.828817 2.6095831 5.7442822 -5.9133162 0.94802266 8.623185 5.728805 -1.8510425 3.706127 1.4374814 -8.982027 3.4791842 -5.2000256 -1.6074419 1.8755677 -6.150662 3.9255872 -0.9401783 -2.1068153 6.714266 -3.0841098 -2.9402142 -2.8660517 -2.0896397 4.5236907 1.705164 -2.1944785 3.5154827 2.285184 2.0040195 0.4879977 0.3352838 -1.8885007 3.156694 2.3722386 -4.8514695 -0.1541422 -1.6213139 9.253299 -3.5925648 -0.58155423 2.6553237 4.912021 0.52026576 3.0038297 3.481811 -4.198793 -1.4465096 -5.785811 -6.2117224 -5.003483 0.19264404 -2.3400333 1.95953 -1.8835691 -0.46730736 -2.5544653 1.8300316 -2.065135 0.37357435 -2.820727 3.0011914 0.29096764 2.1517851 0.2526222 1.4262302 -1.9626582 -2.3156133 -3.3749042 7.012225 6.672758 7.73559 3.387501 -3.6748943 0.6644491 -1.7267904 -2.5531368 -0.15227038 1.4023554 -2.9638653 6.1581388 -1.6763532 -0.7887996 -8.586982 -1.4362603 0.96091443 1.5466818 0.9823828 -1.0275737 0.28407526 -8.730433 0.39786816 -4.8316226 -3.7782707 -5.1328487 -2.1996098 4.521524 0.2976741 1.2451453 -5.9872713 2.9247563 -1.2205994 -3.1306384 -4.4168386 -4.5428715 -1.8956724 8.688764 -4.815153 4.6022096 0.015952773 1.2535217 6.9331007 1.0401452 -1.0423595 -6.285178 -0.95126987 9.757138 -5.8542423 1.8115695 7.1377854 0.13270912 0.75266296 5.035956 1.6923388 -6.9948416 -1.2471279 6.924971 4.2555547 -4.397825 -7.527377 -1.6535403 5.4686604 -2.8972797 -0.778749 -0.34806544 5.31096 9.723133 -4.2790117 -0.6106308 -0.15909342 -6.733832 1.7695076 11.261806 -5.8788033 -13.080139 2.3042426 -2.6458256 0.7570513 2.844666 -1.0347521 -1.0119206 -8.898661 0.5545255 -1.4471717 -3.3503826 -3.6158652 6.384246 -2.5263777 8.942206 3.1901875 -3.1430964 -5.358853 -1.6621057 -1.9742677 6.440516 -1.2572598 4.2984133 -3.8578346 3.2349412 -2.2168827 -6.4084783 0.49513933 9.700668 -1.2953287 -5.9210525 -1.6909591 4.0040073 -0.19396414 -7.8979025 2.137186 -3.8830276 0.29873794 9.290845 -4.286722 -1.2135811 -2.0998707 -6.8208084 -2.2322354 4.794731 -0.2973441 -3.4161882 -2.4770863 2.563239 -11.812474 2.204438 1.7381165 0.47526908 2.4184906 0.60956603 -2.0965993 8.234263 2.6809278 -1.5224209 8.116995 0.72362006 1.9073184 5.6977983 2.2137218 -3.0045547 2.9658828 -2.235962 -3.7592058 2.3857725 -10.247642 -6.4918227 -6.320837 -6.940573 0.6190417 7.434518 -1.8224201 1.5454361 -3.959389 3.024853 10.063874 3.1184986 -2.0191422 -4.3819857 -0.31704408 -2.7125247 1.1596653 2.711932 -1.6412783 1.0999016 -5.6889076 -3.3065906 0.096628204 -1.0959893 -2.1692245 3.7568288 0.4738621 -5.7715907 2.917375 2.3980825 5.85895 4.498197 -1.4461343 -5.2546396 0.107550256 3.5741818 -3.8401525 1.1432029 -8.153946 -0.7702338 -2.8670154 -6.8790946 5.7706103 -7.7562985 -0.90324503 -3.6446166 0.6590471 0.8253516 5.8247795 3.6954157 -2.504346 0.7188164 9.898778 11.1543665 -4.3706956 3.9900987 6.9227595 0.67230994 -1.0915602 -7.3310237 -9.856273 -4.7512307 7.6921673 3.0574675 -4.0295496 5.9571323 -1.0044165 5.3760657 -0.16193455 1.4963689 2.1758924 6.5259976 -2.517464 2.3165889 -2.880031 2.0250025 -0.6035902 1.1200746 3.4755137	Chrysen-3-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 3 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
72548543	0.16753656 4.95444 -4.62802 -3.6266127 0.106794015 -4.2499566 -7.8948774 1.8262007 -0.92563975 1.4644535 6.6500206 -6.524533 -2.8310156 11.534566 0.8494195 -1.6607733 8.630501 -1.3726126 -10.58462 7.419343 -6.9687686 -5.217385 -1.4566109 -4.5210114 -3.0573907 -0.34048057 2.2087123 7.2123404 0.7448956 -5.115637 1.4904859 0.3431826 1.653602 7.6991587 2.802958 2.9942298 7.315613 3.2263129 -2.9152095 -2.2500083 -3.4687896 2.6097107 2.7728264 -5.708301 -3.6855817 -2.3921158 4.9387436 -5.56739 2.7605867 2.548084 6.2800994 0.27246594 4.4548235 2.5231729 -2.06227 3.0406396 -0.4640389 -2.4818046 -5.613795 -2.7197778 3.4194634 -1.0607306 0.22300495 4.795385 -3.0230482 -0.21655564 3.0831506 3.5321126 -0.24391043 2.9756067 -1.4972951 0.6854898 -6.5190887 -0.9620397 -3.2887757 -1.6945918 -1.4275324 5.9297805 10.972692 7.1046715 0.71027905 -2.6520636 -0.7665682 5.03475 1.6331391 -5.2066064 1.2145591 -1.8313687 11.09477 -3.578778 -5.3823576 -6.5358872 0.08035603 -0.022288512 -0.35496318 5.3280697 2.4859133 0.23662025 -5.5042853 2.4911883 3.894486 -8.155481 -5.0824733 -1.0484236 1.88866 4.0242043 -0.75421584 -1.1733851 -3.3646297 5.635649 -4.826441 0.9387385 -1.4365015 -3.8842258 4.579993 -7.2354393 0.5418543 4.196246 2.575231 6.6712046 4.178784 -3.3231816 -3.570422 0.59763235 6.0466866 -5.918225 11.147143 5.4225407 -2.6134512 4.4184847 6.902941 -0.49672434 -13.367991 6.3657074 11.146983 3.7234545 -0.109389454 -3.0882475 5.370885 7.501108 -1.6179024 -0.86854947 -0.7354207 4.010401 6.930925 -10.667447 -6.3633137 6.261273 -7.4712386 -0.19112504 2.6523588 -4.7046337 -8.929916 4.722385 -1.5808938 -4.8013234 5.4551187 4.210704 1.0771022 -6.923638 -2.433364 -1.365327 -5.7935443 -0.5197474 -0.093593806 -5.696991 11.771338 2.807901 -5.269591 -3.8268056 -1.0929482 -0.33040065 9.876637 0.031392336 3.577008 -5.479061 3.2262318 2.9528747 -2.807672 1.9778631 6.89501 1.1783369 -2.4935968 -1.6225821 6.2413235 -1.2496864 -9.592184 5.4500895 1.9873352 3.8404002 9.814279 -0.6198529 -1.5266733 -5.464305 0.4447738 -3.7479534 1.7883024 -3.2234964 0.42443758 3.4389153 5.553612 -2.7060544 0.20704412 2.6948047 -1.7167199 3.433062 1.1931207 -2.0672102 6.9344583 3.4330735 -1.3285347 6.574146 2.217431 4.077107 7.1631513 3.8601851 -2.1533678 3.109535 -6.8265033 -0.32294893 4.6101303 -9.0438595 -7.986092 -3.2846699 -6.95768 -1.0798451 3.9769037 -3.1059542 2.6623132 0.41535878 2.120531 10.193405 0.94807255 -5.002684 1.0764537 3.0326474 -1.4834625 2.5590901 0.24428995 -2.8550537 0.88390195 -3.1468554 -6.221463 4.1700764 -0.9807451 -2.3632414 4.7000036 4.7236505 -7.1865563 -1.7032965 3.507164 6.5766187 6.9777803 0.7736475 -7.313563 1.3859823 5.3388376 -4.619978 4.9280996 -5.438844 -3.4676847 -0.6170115 -5.768354 2.2594552 -6.9345455 -1.304248 0.36695173 1.2854446 2.7804697 1.1275616 5.5263557 -3.0035796 1.5758295 7.938488 11.172751 -6.9579463 1.0565113 4.4978523 -2.2402673 -1.8204404 -10.85718 -1.0298964 -3.9432194 7.259179 2.4081643 -1.9437044 -2.080472 -1.7757682 2.4342816 -0.1772958 4.6742773 -2.282504 10.513955 -4.0684543 -1.31794 -11.142353 1.7863259 5.1929946 0.8311853 4.6361904	(R)-fluindapyr is a 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has R configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is an enantiomer of a (S)-fluindapyr.
11664040	5.344202 7.9203014 -2.9908214 -5.8234506 -7.4399695 -7.979529 -8.720741 1.1026795 4.8404465 7.5257735 10.257952 -4.232134 0.050011694 11.733323 5.1261287 -3.1587186 14.632833 -1.362145 -15.578198 6.214357 -1.142818 -14.997009 -9.102139 0.40563187 -8.795578 -3.2490609 -1.0280323 16.146223 -0.48419684 -10.747685 3.5146005 -2.5663152 -1.0970591 8.176405 11.119876 0.59309244 1.4831182 8.516618 -0.96375877 -1.8108586 -6.6095657 11.992742 13.528229 -7.831935 -3.5782583 -6.8359914 3.213665 -1.2600124 -2.286848 6.938969 12.792315 -7.760046 7.209309 3.1095877 4.373293 7.4888296 -5.5007305 3.0166848 -5.9394617 -0.07474606 9.057226 -7.1818333 -3.0716028 16.281147 -8.434221 0.5201849 6.323177 3.1033964 3.2853003 -1.1681755 -6.2168627 3.9818296 -10.661353 -0.3233149 2.4726386 -0.36344928 -10.5975 13.399081 6.3816743 11.915601 -4.629147 -2.1904573 1.8927995 10.833724 0.23802006 -7.3510237 4.0508723 -7.593402 15.758164 -5.063294 -0.8654867 -2.0038388 -4.7450013 3.6299136 -4.6784167 4.2878695 4.388853 4.874878 -7.037691 -6.490415 0.63150513 -13.03022 -9.527342 -2.8323932 7.5600047 5.0449653 -3.5770288 -16.422009 -2.7687633 8.768266 -6.6679635 1.7069482 -0.9154731 -3.1000044 13.024899 -6.1011024 2.1406832 2.0218582 8.123108 10.27757 1.5255926 0.96809226 -3.1532967 -2.2650876 12.374297 -17.896713 14.945992 6.822121 0.13419771 11.010385 4.7967997 3.8997378 -14.9985695 8.162083 16.679457 6.896839 2.0349488 -0.3211904 13.251827 15.353593 -2.5270066 -2.1342058 -3.3691182 3.7349718 8.795668 -14.690635 -6.784896 6.647589 -10.500004 -2.370965 0.25665233 -0.6408399 -15.169682 3.4461844 4.8980937 -1.3704602 7.205165 5.4553413 10.51222 -10.913053 -9.781611 2.448729 -5.772125 -5.7091665 -5.686598 -2.8093343 18.722897 9.153464 -15.402797 -5.080462 3.6101031 9.376096 4.2418723 4.650855 -4.3081203 -5.452596 2.6766293 11.0203495 -3.5397713 0.5094642 -0.7407916 1.8863426 -13.912398 -1.0303438 3.4464383 -0.65619767 -12.579684 6.211666 0.45964766 1.5805049 12.781194 4.6355805 2.7792854 -3.4288287 4.6343446 -3.320116 11.801082 -1.5427881 0.8048115 3.9900033 0.2261755 -4.6058164 3.5903952 13.548724 1.659275 5.744815 9.590003 1.4177829 9.190578 10.450766 2.261513 0.07417989 -2.8149762 -7.8919578 4.0598783 4.7726107 -1.5314038 -0.35583597 1.8486562 4.2393126 5.950613 -8.004568 -9.127373 -0.1952569 -4.504431 -6.293201 0.28243226 2.2882345 4.4360824 3.9918919 2.8373265 7.109467 3.6284451 -4.9016986 0.9612274 6.213543 1.842766 0.43254796 -4.7914515 -9.1284685 -3.0072513 -0.11291009 -9.452605 2.531476 -4.387026 -6.745461 2.8208134 5.0788403 -8.42712 -7.03172 4.0703745 4.664778 -1.7293864 -1.3117106 -2.0617151 8.842279 3.8268282 -5.69385 2.2836907 -2.2553918 -7.8769975 -0.9703537 -6.0053744 0.045469344 -7.8573318 -5.1305604 -2.909397 1.0529581 5.726958 -0.7277098 1.7026396 -4.338298 1.0130643 15.296073 10.143774 -6.186569 -0.8483669 3.5976672 -3.4681098 -2.757062 -15.263463 -6.3807535 -4.0583324 8.084033 2.6929836 -8.55889 -5.0247073 -2.8074353 8.857895 2.147111 9.687841 -0.7649478 17.397459 2.0873253 -3.055099 -17.674023 2.7417598 -4.2943044 1.6010393 11.067267	Scutebarbatine F is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a pyridine alkaloid, an acetate ester, an organic heterotetracyclic compound and an oxaspiro compound.
3782988	-0.64630616 3.8134937 -1.5251685 -1.557461 0.0015829504 -5.3476896 -3.5570168 2.255891 -2.1147296 1.8610705 1.4735658 -3.54225 0.610859 0.6116451 1.0572785 -1.459203 1.6217215 0.0850497 -5.865439 2.236805 -1.8128687 -2.2953792 -0.1097381 -4.46868 0.28301966 -0.5419407 0.06328297 3.058287 -1.3566384 -4.0546265 -1.6408818 -1.3412943 1.921077 2.838915 0.15040666 3.5708728 0.88877517 2.1694777 1.1487906 2.654068 -2.7347305 2.3775198 1.1595916 -1.3035369 -3.1300554 -0.1909087 2.5990632 -1.0740337 -1.756554 1.463706 3.9689426 0.6121701 0.9918372 1.8587079 -0.75731254 -0.2799395 -1.052733 -2.966507 -1.9501613 -0.831525 0.22167371 -0.66876066 0.32853624 0.9417846 -3.0426748 2.3560128 0.6264479 1.7014184 -0.8733199 2.5217843 1.3791909 2.868461 -3.0946012 -0.11164288 -1.4116163 -1.1666696 -3.2313116 1.6511217 3.2200181 4.668103 0.08259924 -3.164971 0.24717209 1.6031413 -0.25670862 -2.0847673 -0.60747606 -0.14208762 2.4510262 -0.20444617 -0.9413541 -2.8170192 -0.105600744 2.5170076 -0.45135483 0.54440504 1.1758627 -2.0444257 -4.49604 -1.2472402 -0.5399315 -1.6402109 -3.0711677 -1.8170654 1.6507535 -0.32669842 -0.3043028 -2.1494482 0.8227795 0.62083364 -0.49807277 -2.3987849 -3.2085943 -1.1532264 3.425483 -1.1739686 2.9734323 2.2208576 0.59708107 3.1137373 0.12015323 -1.6157426 -3.0012302 -1.3586907 2.5766802 -2.1884372 3.9581547 3.4470289 -0.41439027 0.50586903 3.5881498 0.8301415 -4.588595 2.6805868 3.6007407 1.3973165 -1.9273986 -2.4142199 2.3653374 2.6118577 -0.044745773 -0.73511726 -0.8914978 2.3429437 6.0345483 -4.003695 -1.4011437 1.7714041 -2.4493158 1.1740781 4.403421 -2.6671915 -5.553839 0.5020387 -0.17903149 0.5703194 3.7445073 -0.12143957 1.2724988 -3.841405 -2.3838797 -0.76822954 -1.4894931 -1.399536 2.0500472 -3.0071871 7.2591124 3.057482 -2.7564473 -2.0658922 -0.7927381 -0.7139926 4.514147 0.011345847 2.3694532 -1.2659197 3.6501498 1.3087139 -2.461017 -1.6381283 4.6349163 -1.8745767 -3.8898146 -1.1682872 2.5136878 0.9609022 -4.6795397 0.8943379 0.0068977624 0.060577825 4.816994 -0.43909943 0.8545855 -1.5482432 -3.649303 -0.49035 2.4816527 0.4914015 -0.22230698 -1.3290033 -2.262082 -4.513435 0.26433167 2.45886 -0.09348011 -0.0849549 2.2963383 -1.3256601 4.571263 2.38856 -0.38825256 4.18743 1.3117169 1.1317593 4.119082 0.7944294 -2.5689762 0.79295605 1.0428426 -1.9728762 0.8344044 -2.759572 -4.2885637 0.22905213 -5.203001 0.7850684 2.116953 -0.15874982 -0.16961686 -0.9808407 1.5911177 5.516287 -1.2389786 -0.71351624 -0.8442881 1.1955194 -0.1609221 -0.90353626 -0.08996849 -0.829998 0.13506849 -1.4411316 -1.7141875 1.2333522 -0.87125397 -3.786657 1.4581242 0.09562354 -2.4544425 1.1723912 2.5885205 2.5661268 0.6593943 0.0038856864 -2.2843797 0.65926325 2.1593668 -2.527548 1.1762497 -3.4443433 -0.34153715 -2.935994 -2.3121653 0.69185567 -2.3662643 -0.8233305 0.19343239 1.3672087 0.52514815 1.482559 0.8993533 0.59763426 2.0155067 4.388778 4.219884 -2.57796 0.9310806 1.4251398 -1.0011345 -0.09763703 -3.3587475 -2.9216442 -0.21677618 1.9429724 0.7298932 -1.8740916 3.0611048 0.028028123 1.1535803 -1.4134998 3.2971022 -0.61373854 2.3550427 -1.7196093 0.600173 -2.612392 1.5702958 0.42271063 0.8502996 2.4328253	2-aminophenylglyoxylic acid is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehydic hydrogen is replaced by a 2-aminophenyl group. It has a role as a bacterial xenobiotic metabolite. It is a 2-oxo monocarboxylic acid and a substituted aniline. It derives from a glyoxylic acid. It is a conjugate acid of a 2-aminophenylglyoxylate.
135491728	2.9810293 4.52079 -2.744193 -3.0972366 -2.3402684 -3.2170327 -4.2747555 -0.088297896 -4.7578115 5.7418637 6.9413877 -6.100655 3.596527 4.2989464 0.030196864 -1.8896438 4.852166 0.5438371 -10.267595 4.761617 -2.8950748 -3.586268 -3.7708755 -5.823657 -3.5115788 0.8675199 1.2763486 10.904255 -4.0898385 -5.3823476 -0.93641615 -2.8309658 -1.0790118 6.4107733 6.684228 3.526269 -2.0593774 4.7405853 -0.8359475 1.7567111 -1.4740702 -1.2196307 0.77844983 -1.5774351 -3.605317 -2.894698 3.1659822 -3.536972 -2.041255 3.219365 5.9066677 0.14863035 3.8573394 4.5088573 1.6789196 0.94019675 -1.4761492 -1.0485313 -2.3596716 -2.5619311 -0.2008026 -5.9568763 -0.7501227 9.389548 -0.3244775 0.75917464 2.697408 2.2162092 0.25261298 0.26900315 1.3826622 2.923502 -4.8061695 -0.75540084 0.00951786 -1.43008 -5.242606 6.0323477 4.1310835 5.658274 -3.0958765 -0.7381536 -0.93961805 6.5563154 0.8834984 -2.9043949 -0.04083042 -0.73482907 10.380423 -4.82208 -0.37867332 1.2679905 0.43899128 1.6457134 -2.844654 3.4627519 -0.78494394 -0.5505944 0.047433663 1.4123712 2.9737647 -2.7636638 -6.0505743 -1.5280606 0.8536757 1.6786972 -0.59397644 -1.7425416 -2.3180885 7.083772 -3.8058567 -2.3761144 -6.715926 -2.6494265 1.1807342 -0.649537 -0.515487 2.341889 2.0889046 5.7968955 4.6194444 -1.0894516 -1.0298219 -0.5107069 6.2939787 -8.850385 9.16709 6.2268353 -0.45461783 6.0352697 7.7307463 -2.8145013 -6.6768513 5.6614404 6.0107174 -0.7617907 1.5290668 2.567827 6.3997316 5.0291414 -2.8209953 -0.383586 -1.3750798 3.299796 5.282952 -7.370283 -3.815879 5.832767 -4.9379992 0.7514005 -0.61312246 -1.0930563 -7.6626167 2.096149 0.824384 -1.9889766 3.018674 4.7551203 4.248537 -3.9246285 -7.797737 2.2420976 -4.6335135 -3.8212838 1.6273906 -2.942864 8.647526 6.4985757 -4.4629374 -1.0736989 -1.6661353 5.796706 1.9236338 0.28131863 -2.1525905 -1.8089786 6.4630175 3.8265545 -3.8936126 -2.3010163 2.8053634 0.96370775 -4.3916955 -1.4223815 4.217802 0.5568988 -4.3783083 1.353544 1.3173013 2.9337332 3.494289 5.8436427 1.7299073 -2.668078 -1.4478227 1.4332482 4.5430036 0.060930505 2.4630494 0.90070754 -0.20877272 -4.806581 2.5434546 4.237074 2.2079954 0.7141557 0.63894165 -2.932297 2.9831593 -0.045387052 -1.7621238 1.9929984 4.3726373 -3.0092099 3.6946845 2.5127003 -1.3412962 -1.7875144 1.0869001 0.48333153 0.82337856 -0.3972191 -2.767567 1.8455465 -9.572916 1.3547784 -0.06753199 -2.715207 -2.4615066 0.57479095 4.29428 2.258026 1.0208849 -3.5975726 0.62054944 1.8031089 2.894887 -1.4139955 -3.0417483 -3.6366715 -0.090327725 -3.060977 0.6213545 -1.3470001 -0.37226838 -0.529486 2.65113 -0.85524136 -1.9143057 1.5307995 3.6350918 3.081527 0.6526967 0.28473437 -0.9709956 -1.6845984 5.2194314 -3.5329988 -0.9130379 -2.0801966 1.1269403 -3.7186055 -5.0163803 -3.0271082 -1.9349614 0.034285273 3.5747907 1.0166128 5.5063477 0.7324598 -0.627889 -3.9420617 1.4537061 6.2827086 4.322511 -0.91421133 0.4979158 1.8902678 1.1665138 -3.8061998 -9.215913 -1.9586232 -4.933335 3.5493915 5.1772857 -0.120758094 0.30388424 -0.68889916 6.2417884 3.3421147 4.020132 0.8882798 5.71983 -2.5667589 1.6135584 -5.3422422 1.534761 1.9558384 1.9266715 4.1272497	Clethodim is an oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (-)-enantiomer has been reported to be more active than the (+)-enantiomer. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an organic sulfide, a cyclic ketone, an organochlorine compound, an oxime O-ether, a beta-diketone and an enol.
44119975	-5.3894763 10.471153 -7.1102 -6.3451204 0.18423128 -23.282335 -12.732374 9.379409 -2.955142 1.7844378 13.545022 -19.446798 4.268371 20.956266 15.014383 -2.108431 10.593286 6.4838457 -22.32302 7.5257387 -7.2757125 -15.310145 -0.96240216 -14.952263 6.0714593 0.019219335 -4.6270213 19.835924 -7.0534244 -12.917794 -1.204916 -9.877023 11.249717 11.587966 -1.9867457 12.616032 3.6898541 5.2477603 0.8450577 -3.391895 -7.0197105 7.0972247 9.252932 -18.655874 2.0855238 -9.6274 18.369417 -7.3592916 0.2249769 10.234457 15.357812 -1.8400896 9.621339 12.491906 -5.5318055 4.237439 -16.899069 -10.0912075 -4.5827045 -1.4735749 -2.6995614 -3.7392821 -8.091661 5.0027895 -3.6599715 -1.1675663 4.4684896 2.9864173 -6.9466114 10.955301 7.419299 -1.4594722 2.044975 2.3834813 -4.018861 -10.1465645 -15.01451 20.00124 22.133701 18.59256 9.618119 -11.043807 2.5175834 2.8230073 -0.43780798 -5.540764 0.09679697 -7.489369 20.797205 -6.08125 -2.2217925 -16.086607 -5.2039976 -0.15008502 4.733928 5.376342 3.7929006 0.51428235 -19.150246 -1.543906 -6.344131 -17.08439 -18.590858 -3.9201412 11.91295 5.5062656 -2.1645312 -12.72931 4.15286 2.2140312 -8.258658 -6.819408 -3.906913 -5.1083097 18.997667 -7.296778 7.9036093 -2.5066032 5.7741184 19.121437 5.6579504 -1.9508379 -12.6521 -3.9805 22.905708 -16.212528 13.426165 15.891403 -4.2287 4.51284 6.766074 2.8907988 -22.210064 0.07799779 23.788048 15.52491 -6.6373806 -8.658561 8.012919 17.221422 -6.231201 -3.3829498 -1.4092746 7.5547953 21.657007 -17.68297 -8.822456 1.9373832 -16.03685 2.140861 20.661842 -10.567674 -32.390526 5.3306637 -2.4420693 1.8102608 12.639519 -0.928401 -3.1558511 -16.432764 -0.73747844 -0.9514107 -5.889454 -9.392278 13.948506 -6.777955 28.903156 8.296198 -11.669226 -15.690409 -2.0746946 3.0851383 18.607365 -6.390326 3.8904004 -5.477723 10.356209 3.1811497 -10.725277 10.83349 11.055189 -4.8516684 -24.131176 -8.857617 9.033143 -0.45080096 -19.982845 9.983457 -1.7714156 4.4470625 19.160503 -5.776125 0.58922607 0.6441269 -15.121934 -6.6644793 15.94172 -5.4395595 -2.1676557 -4.592226 3.2362497 -24.38089 3.5740058 10.012215 1.55884 2.8103886 2.3172143 -10.317162 15.462952 6.75187 -2.6658065 19.156733 3.8100035 -4.5481653 13.254369 1.2710259 -4.715356 7.3976197 0.44399518 -7.0210648 10.370208 -23.271513 -18.511312 -5.6813645 -15.188577 -3.7485583 14.917884 -8.909715 6.0498548 -8.318401 10.581438 26.048058 11.670663 -7.0700297 -6.0837913 -0.23932713 -5.4652696 4.9407024 -2.3696008 -8.772806 -0.048371617 -15.540205 -18.675184 5.393141 -1.4265511 -10.849532 12.054434 1.9817723 -12.324947 0.7106575 11.091345 20.101807 7.2197623 0.9604999 -10.654017 -0.35828835 9.669056 -7.662992 0.0057641566 -19.470581 -0.95344996 -12.34218 -12.412671 9.4062605 -21.078613 -2.4072309 0.7622729 1.8856927 2.1579936 8.094415 8.859341 -7.755907 0.038767993 30.665144 25.873474 -9.739643 8.526643 18.80308 -1.9276907 -1.6482527 -25.285725 -18.194218 -10.346404 20.019707 12.484393 -11.18317 3.037037 -0.9286011 18.268261 1.0322787 4.411624 3.9438107 20.594463 -6.1407747 4.825942 -13.810061 10.171345 -7.396157 8.162613 15.002241	5(6)-carboxyfluorescein is a commercially available mixture of 5-carboxyfluorescein and 6-carboxyfluorescein isomers. A fluorescent dye, it is commonly used as a tracer agent. It has a role as a tracer and a fluorescent dye. It contains a 5-carboxyfluorescein and a 6-carboxyfluorescein.
91828242	-13.381949 31.625427 18.551579 -3.2189848 3.895546 -89.92669 10.938565 -1.3559818 54.40379 20.295364 -0.96849644 -21.959625 -42.115795 25.85833 23.493607 -14.211925 23.534695 -40.50001 -106.70893 51.53998 -26.06746 -68.80677 -51.78991 -23.650091 -40.574215 9.728357 13.601116 28.279165 6.6724625 -28.597055 10.949894 -9.232036 14.09828 40.271324 75.58616 1.4050722 -23.119122 47.615005 12.235379 0.97336876 -48.93697 20.15195 -8.478912 5.3771763 -14.575301 -0.2573923 -4.3147216 32.68406 -5.413036 95.69542 33.80248 -14.486972 46.24234 9.1000595 71.010605 -0.25432166 -17.03588 44.914898 -17.22111 -10.983296 20.971697 -33.096893 5.369429 24.902807 -29.192732 0.7989867 21.639387 17.053858 -2.299467 -33.697453 3.7737586 21.234608 -48.704536 20.035532 -0.76074684 -29.577654 -79.245316 50.55149 -4.057025 11.343512 -44.8582 -33.480263 -25.381594 13.671343 26.671783 -11.554561 40.963196 13.310338 37.733994 -15.600074 -6.4095497 0.12836958 -0.9529592 18.515736 -9.503874 -22.594337 40.75021 12.288938 0.026592106 -16.668179 44.702393 -3.105265 -63.213905 -3.187839 39.38706 18.204828 -6.560475 4.280788 8.308902 25.381178 -33.87952 28.116663 15.782523 -8.538642 66.4639 -43.00791 -19.841652 24.79768 46.921207 37.177284 42.563957 15.716254 -51.942924 -16.767931 32.095833 -89.92481 75.47527 37.360573 -55.30081 38.146557 0.8358335 20.473642 -58.18498 77.34993 96.19015 20.370947 22.728062 -15.676971 73.00293 62.62883 -37.104362 -1.3642503 16.15254 21.631273 101.74925 -38.111256 -34.443405 75.69819 -57.651657 9.850771 39.542652 19.426994 -44.058243 19.022768 0.7597306 26.287565 83.35156 47.317753 91.648026 -19.429516 -85.82701 3.2509801 -41.724762 -3.1675913 28.138725 -12.841065 126.65046 36.233425 -51.673298 0.585164 36.533733 50.525806 38.91062 -11.000768 -14.715416 1.3704456 62.868954 59.87721 -15.319333 -10.929586 -47.734505 11.095725 -44.67657 2.159647 6.021119 -15.573287 12.447206 -36.783707 16.190323 -4.0908403 31.186386 23.975912 11.934158 30.21644 3.97618 33.44589 8.276963 4.7327933 10.256424 11.498032 1.7445974 -8.653265 24.75834 62.11282 23.715986 -5.504678 -9.697677 2.7305727 -3.2924724 36.575825 8.986779 -13.2871685 -34.09814 -18.520868 -23.237894 39.591743 -11.838571 -0.28042287 23.255587 -26.478384 -10.013125 -1.18967 -5.1233935 43.501457 -19.574152 -42.45956 -44.704678 16.02382 19.46075 24.720402 -0.97860134 11.507154 11.01127 4.8612747 -9.534964 7.9611173 49.23761 -4.2797427 -64.29317 -28.571667 -12.654555 -4.891818 -0.620518 -13.608785 37.92289 10.426167 7.6238894 -33.30733 -12.712024 -8.343131 15.816263 15.574873 -27.81351 25.086172 28.03901 38.207664 0.5941514 -67.12356 -29.228176 15.954781 -30.902782 -30.82277 11.640029 -7.337548 10.108973 -19.754578 31.81536 27.420511 46.869072 -11.694172 4.708409 3.2951593 7.648699 5.276302 69.65404 63.760918 -8.407624 -31.364353 34.86086 30.659101 1.312489 -12.284044 11.120255 1.8645424 45.53069 -41.45162 -25.752209 -17.168842 55.227497 14.65199 25.965118 -28.24188 79.63762 -7.4078846 21.74606 -69.18527 -12.987626 -16.649136 39.0028 18.488405	Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->6)-[beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is an amino oligosaccharide that is an undecasaccharide derivative consisting of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->3), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->3) a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.
122391262	-6.689808 42.748 -6.548416 -67.53449 6.4872503 -85.2323 -10.331059 36.63218 -44.296707 28.53901 35.568344 -53.462677 8.311196 -21.514444 4.1660795 -48.9704 19.463669 1.7875246 -68.25726 44.563126 -65.31544 -69.702065 -18.765753 -71.721 -19.899242 35.952545 35.352077 30.709265 -42.004982 -75.793655 -15.851166 -25.206392 18.130194 73.01086 23.242247 60.160126 -8.893572 50.14813 -19.735441 80.05774 -45.811893 6.825123 25.414364 -18.259615 -84.54713 -6.777612 23.874596 12.428453 -33.686172 45.734554 57.30771 24.038202 32.12447 42.293064 26.058193 9.477095 21.644419 2.237705 -15.708355 -17.367498 15.392855 -31.401312 42.31028 50.122753 -51.19658 28.088333 24.463194 32.544018 -12.331525 5.0903716 -16.320395 62.42508 -79.79013 -8.704428 -26.278732 -36.199047 -45.308212 6.516413 22.904657 76.24927 -41.718994 -56.617756 -20.354948 60.243904 34.666843 -23.054089 11.573193 27.130573 65.5365 -1.3692617 -13.514965 -12.77783 -17.297913 61.599216 -3.7183003 24.450672 6.5545387 3.645554 -61.194805 11.051087 22.783783 -21.855892 -42.97049 -33.647118 28.978624 -10.91185 -28.90049 -35.38813 -5.7932444 71.73409 -54.36279 -31.733982 -67.08301 -10.514119 38.432503 -41.288555 47.45832 34.933678 3.140527 73.58668 36.628407 -13.150006 -55.947136 -13.849614 81.04965 -99.382256 93.22825 69.431465 9.371318 47.713024 87.62113 -0.8995341 -70.550156 72.57483 80.085945 -8.369555 -24.697126 -26.266108 100.71329 20.342756 -31.674322 -12.111737 20.030258 60.647568 114.88325 -105.86767 -35.93756 61.082764 -71.67333 10.598718 52.38523 -34.219097 -56.323902 27.166172 -18.871357 -9.342671 79.61004 32.800705 75.32101 -75.21861 -76.11162 -5.9200277 -61.47688 -41.421886 21.656816 -42.695156 137.34969 57.14069 -58.915756 -23.561926 -19.352327 43.399014 47.047054 14.944309 0.8959489 -54.850414 102.05724 81.959885 -107.5674 -87.94812 69.06333 -12.104856 -59.440193 18.515604 60.804905 21.99458 -52.923542 24.859241 20.193865 30.3268 108.9197 44.5625 15.620487 -45.587452 -27.721075 -5.8412905 52.16134 33.71503 7.053935 -19.340887 -39.3497 -63.420727 36.17542 66.85936 -19.005465 -24.395845 51.1687 23.855453 48.04799 45.369686 22.322292 29.53273 20.586395 -18.129894 57.866093 36.78563 -81.96806 -0.34877303 26.020967 -9.661354 27.059305 -8.460518 -58.737297 -0.8033266 -101.76515 -4.130148 1.3585037 28.975628 -47.480164 33.006714 5.0257244 51.15356 -54.23386 -34.581394 6.666032 18.692951 23.832752 -5.205044 -9.427322 -6.6451607 33.038815 -10.229565 -20.097023 0.08629173 1.7509685 -41.453545 16.79305 -10.605696 -52.316334 27.606419 72.76759 50.14759 -20.095322 12.221184 -41.413704 20.930326 82.357475 -40.784313 17.268196 -43.57997 -12.409345 -60.74076 -53.586502 5.9264817 -15.005931 -26.615517 25.052908 39.801434 71.154915 -18.233423 -9.819148 0.49538815 29.864029 78.749855 79.431496 -26.826828 -9.623374 25.979177 -31.014307 -18.937967 -66.00049 -23.195665 -17.000952 41.84096 64.114235 -14.777096 12.721196 33.86053 63.027275 -8.066255 114.88355 -35.829735 69.99 -12.868223 -21.457891 -92.54096 24.249453 8.3276005 59.39764 43.02629	Benzylpenicilloyl-octa-L-lysine is an oligopeptide that is octa-L-lysine (Lys-Lys-Lys-Lys-Lys-Lys-Lys-Lys) in which each lysine residue is substituted on the epsilon-nitrogen by a benzylpenicilloyl group; used in skin-testing for penicillin allergy.
6398954	-0.7051322 0.8631249 -0.081162244 0.6306164 2.322075 -1.3670026 -0.69905424 1.5353491 -1.2566817 2.1151626 1.0853801 -2.40796 -0.51452506 0.27974707 -0.780712 -0.69744253 -0.35840374 -0.7359545 -3.355421 0.7285314 -2.6668117 -0.31782854 -1.963127 -2.2265074 -0.31248003 2.2335703 -1.3346813 0.49390578 -1.4638879 -1.291628 -1.215083 -0.50277275 0.6715764 2.1205525 0.9988091 -0.25332904 -2.6397467 2.4743383 0.8355495 1.4929602 -0.42370492 -2.2088652 -1.9321549 1.1207631 -2.6958904 0.036500797 -0.2319212 0.59302425 -1.5192009 0.8534248 0.09804165 0.16651347 1.6444184 1.4616064 1.1631224 -0.15731022 1.211132 -0.23102222 -1.1450826 -2.1765144 -0.518545 -0.22522613 2.1543784 0.4750614 -0.39859834 0.9137435 0.16094357 0.820965 -0.5034446 0.41567227 0.72463644 0.9878831 -2.409787 0.0330732 -1.3644092 -1.1879417 -0.92778665 -0.07639557 1.4636693 1.1992177 -0.8975566 -0.6688935 -1.1389732 2.1124785 0.50817084 -0.31840396 0.7405987 2.252351 1.6340101 0.77779484 -1.1750953 1.225129 -1.3614002 0.5348523 -2.456434 -0.8789377 1.3485854 -1.1651522 0.9736564 2.0011044 1.44388 1.5532181 -0.3528433 0.7717735 -0.5239014 -0.33476776 1.8704411 -0.053166665 1.4896888 1.750813 -2.412414 0.9263716 -1.2861514 -0.37506986 -0.1812595 -0.010878056 0.43308303 -1.5690897 1.0733689 1.135224 2.4353461 -0.20972514 -3.036252 -1.2690334 0.008053467 -1.7920374 2.5260565 0.6882611 0.27095324 1.6247426 2.1918 -1.9607869 0.90467024 1.6360953 0.64545083 -0.2572568 0.9013448 -0.26218066 2.458817 0.15152092 -1.2076207 0.22651663 2.2309642 2.562465 2.8460422 -0.45892227 -1.2707901 3.2387137 -2.9517896 0.17717424 0.8668081 -0.12506698 -0.4408754 -0.25039 -1.3107717 1.0770998 1.8907058 1.0977159 2.0729656 0.38226363 -0.9686784 0.7969495 -1.8643727 -0.7460944 2.0863974 -1.1023774 1.5016304 1.1399269 -0.26578197 0.20709124 0.37758052 0.75292015 0.8112475 -0.9993087 1.5358471 -1.4837856 3.3575406 0.71588683 -1.1224002 -2.5893817 0.49519765 1.197375 -0.22951624 -2.4610233 2.525277 1.0436082 -1.1065366 -0.81690097 2.7271445 0.9656634 3.830593 2.740106 -0.09477791 -0.60234946 -2.6366608 1.0614985 -0.78652984 1.5125535 1.1416752 -1.1237748 -2.686102 -1.7496428 1.8123779 1.4860178 -0.0801019 -0.9135724 -1.1707621 0.16653773 0.64062804 0.93506926 -1.9560951 1.7845801 0.53482705 -0.43369937 0.7612479 0.6848763 -1.2113066 -0.0025577843 0.60466635 -0.6323535 -0.34869918 -0.2586776 -0.56642294 1.3201774 -3.5251217 -2.071411 -0.46730405 -1.6483566 -1.1286066 0.52137196 -1.2945126 2.1633568 -1.1686713 -0.81189424 0.73109555 1.6833041 2.213765 -0.53581774 0.69008315 0.21966632 0.7181931 -0.27018797 0.6717194 -0.28898698 0.2810806 -0.2827492 1.5936196 -0.34638253 -0.28340006 1.3447895 0.6556763 0.9727168 -0.12329596 2.0075297 -0.59411454 0.42479932 1.6726291 -4.122462 0.07238352 -0.7663236 1.0026875 -1.2145141 -0.35258543 -0.9767358 1.9582483 -0.6477194 2.1001954 0.99168426 1.9564306 0.6009685 -1.2125962 1.249816 2.3594565 0.9680664 1.7156212 0.61880386 0.61754197 -0.46728945 0.77020156 -0.6269994 -0.9280295 -2.7698164 -2.2513022 -0.98089266 3.5650907 -1.1895964 0.94721097 0.43343198 1.0290228 0.07788711 3.5946229 -0.46183065 0.8714125 -0.7671766 0.81708705 -1.3115864 -0.060630932 1.6649207 0.5950105 0.5196397	Hypotaurine(1-) is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is a conjugate base of a hypotaurine and a hypotaurine zwitterion.
16754	-2.9217157 3.1011655 -1.5612128 -0.8358459 -2.3774323 -7.092159 -8.527089 -3.6815183 0.102210656 0.68231684 9.542878 -9.511307 -0.56217694 18.13816 6.760976 0.8014474 7.3249288 1.3129475 -10.478634 9.653669 -1.9177554 -1.0720944 0.22516254 -5.9895005 -2.284447 0.24420744 -3.167153 13.492989 -1.5783691 -0.76271 4.8678308 -1.2518531 5.0000467 6.511647 2.3020172 2.7202315 0.0974701 2.1624959 0.15458156 -4.803849 -0.49007484 3.8746183 -1.535054 -8.057477 5.9863515 -9.224513 7.672082 -9.170702 5.025017 4.0349216 5.130792 -5.911183 3.9953015 3.2212477 -0.8244907 3.785023 -4.199607 -2.2038455 -5.6915035 -3.7698233 -4.1901703 -2.0620058 -6.3478627 7.4005218 1.3698454 -6.172222 0.40211135 1.3818417 -0.1558668 4.2874923 1.6176654 0.69130373 -0.27760273 -0.39377487 0.035724528 -3.353291 -9.372885 13.998574 10.196547 10.372732 -1.8757067 -4.6925583 -2.4599042 2.8199117 3.4357374 -3.2030253 -3.6550045 -7.8420825 15.197366 -5.587591 -3.2235153 -4.111054 0.12400098 -0.696834 2.7157133 5.4369955 0.06269201 1.5037967 -0.44538945 -0.5462656 0.62734425 -11.515004 -7.421755 -2.2924724 3.5648906 4.86951 -0.3641168 -10.325265 0.528723 4.188386 -2.9076812 -2.5994337 -4.0500937 -1.4350708 10.5763035 -4.2401576 1.2533284 1.2748449 3.9259887 3.7954476 5.4067883 0.95836323 -1.6705265 2.071822 10.042821 -11.386118 9.638493 4.793563 -6.7378044 4.776463 3.2215567 1.560669 -11.810124 3.1510303 11.688788 5.862668 1.2317369 1.2518766 3.3522599 9.304418 -6.773109 -1.7774477 -3.3291698 2.3631213 6.88698 -6.684087 -4.3242145 1.1102298 -5.1537056 4.560979 5.7360363 -3.1948447 -14.030675 3.6501348 -2.8045988 3.1160834 6.348032 -0.13689384 3.1278977 -8.040152 -8.001746 0.3741005 -5.38814 -2.354379 7.1929154 -6.426137 9.017844 8.129785 -3.3157728 -3.2691915 1.4241604 2.5515857 4.925724 -1.4893516 2.5476072 -2.031414 1.3123288 6.41723 -5.2985134 2.526853 4.863421 1.0155989 -5.370387 -4.4390645 6.040933 -5.3650255 -5.829234 4.7984796 0.027754664 4.140453 1.167517 -2.6628132 3.3880625 -1.1615058 -4.9012914 -0.28909546 2.3314586 -5.212311 1.4393685 1.135478 8.274834 -3.9591608 4.351178 1.9579648 2.7028618 2.3821695 -2.141617 -0.92958003 2.111743 3.656606 -2.4324255 4.5663137 -0.10506199 -0.71618855 4.6827836 2.2573853 1.9315997 4.428112 -1.9013977 -0.47495317 8.156974 -9.579437 -4.6756897 -1.4249289 -6.066864 -4.57075 6.2998114 -4.2252574 0.13336778 -3.9035258 4.4046373 8.725325 1.5158193 -4.1205883 0.083284386 2.2845054 -2.2013547 1.2371523 -1.1367543 -1.7306033 -1.3764001 -7.3671064 -4.823829 -1.0047072 -0.71984553 -1.52015 4.310737 0.43868026 -2.2354772 -1.2569332 -0.8645548 6.2583117 8.874854 -0.46208164 -3.4370902 -0.9699829 2.1374931 -6.184697 2.0367317 -5.6623077 -3.8280754 -4.802099 -6.049579 3.9118836 -8.049916 -0.87574637 -3.422972 1.3263682 0.9845133 5.5362577 1.8609176 -6.2006016 0.69481736 10.7471485 11.0815 -5.366835 4.0017323 3.6730967 0.33870524 -3.8506992 -14.117195 -5.8180985 -11.216215 7.501411 6.7764516 -6.082518 4.4708004 0.20932294 6.5486383 -0.8994694 0.17709057 0.21721971 11.157454 -4.6120844 2.2166178 -6.300167 -1.1698885 -2.370463 2.2378922 9.235107	(S)-glaucine is an aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has a role as a platelet aggregation inhibitor, a NF-kappaB inhibitor, an antitussive, an antibacterial agent, a muscle relaxant, an antineoplastic agent, a plant metabolite and a rat metabolite. It is an aporphine alkaloid, a polyether, an organic heterotetracyclic compound and a tertiary amino compound. It is a conjugate base of a (S)-glaucine(1+).
6917974	6.9832325 6.5319705 -1.3467592 -2.9279706 -2.8237267 -6.057735 -7.7104263 1.0950465 1.3591121 9.189918 8.07956 -6.0446963 -2.426371 10.927619 3.2636573 0.27034765 12.504208 -1.698812 -12.603387 6.1250234 -6.0839524 -11.087685 -9.142796 -0.38663024 -8.688544 2.4566193 0.6052333 16.254585 -0.8275592 -7.621848 1.4001255 2.2706096 -0.4300372 6.268235 11.221552 -0.6018293 -0.19024706 5.4952755 -5.656876 -0.9187573 -6.5428567 3.7008936 13.03748 -2.0902405 -0.23409869 -4.533621 4.8156915 -3.1287975 -3.0165641 5.693652 7.292075 -4.6976213 7.4696136 -1.5227883 1.987678 7.5045614 -2.837612 4.706057 -3.000749 -0.15525723 7.7003627 -7.004803 -3.9261787 11.922172 -4.058972 -3.2580647 3.087093 4.931039 3.8685102 -3.4160528 -6.6944876 1.7711514 -4.8983393 1.2437999 4.4862328 -5.575196 -3.7133086 12.077728 4.9736676 4.882677 -2.8195415 -3.0339994 1.1244732 6.6158586 1.2792948 -7.0985694 5.5696526 -5.260264 12.96423 -5.2920246 4.752855 -3.9126205 -4.1757164 2.291635 -2.9252732 5.0959377 -0.59951764 1.5581741 -4.480447 -3.7871184 -0.5720598 -10.878761 -9.566787 -0.12980755 10.874908 5.974188 -6.8581343 -9.408169 -4.1626077 6.9756565 -9.58788 2.819665 6.2676754 -0.7080108 11.091165 -7.4078493 -0.63700616 -2.1966267 6.131143 8.751369 3.809322 2.457206 -6.2029257 -2.8107767 10.14111 -13.029806 10.13361 4.9004726 -5.181107 8.533321 2.4162242 3.9518414 -10.105098 5.079709 10.852971 2.7718 5.8783274 1.1859518 5.6781964 9.38905 -4.691344 -0.4619726 1.1533928 5.642519 3.7787588 -3.9282355 -5.7312675 6.8594937 -7.764389 -0.9032944 0.037126828 -1.0616624 -8.541847 2.1504316 4.1853237 -2.6089404 7.6503754 4.0703773 5.5944824 -6.3345556 -6.905129 0.7186532 -7.52126 -4.8187723 -9.459917 -2.0276403 12.916572 3.8042953 -7.4516506 -5.601787 -0.8013073 2.7067256 3.1248965 -0.2649535 -3.030419 -3.3937185 1.0812908 8.1196 -1.8652791 5.084197 -2.9623902 4.6252675 -9.589062 -0.25263104 4.898929 1.0623059 -2.4790695 -0.8760694 2.6993222 1.5006031 8.089847 3.7398422 4.1624923 -5.382746 1.7743773 1.7546579 8.498175 -0.20015448 1.2589777 4.159111 3.804175 -1.056193 4.8638325 9.240232 5.844941 5.417944 3.1827505 -1.6307762 3.1213245 6.844697 0.7785603 -0.22787473 -6.0586815 -7.1071796 2.9119196 3.559079 1.5838445 -2.3273265 -2.8825257 -0.44535366 5.905282 -10.937819 -4.900125 -1.3381045 0.30565625 -8.248212 -1.3107184 -0.29799783 1.4344554 4.944859 0.4438091 0.66520303 6.816405 1.1068983 -1.1325115 2.516309 2.2024589 2.9573154 -0.9698835 -9.989534 -4.899123 -3.8191397 -7.823462 2.6724389 -4.576417 -2.356584 -0.28541082 5.017992 -4.2429104 -5.746816 3.4260368 2.6943736 -1.7736946 2.211127 -0.94688654 8.848454 5.2662687 -5.6260576 -0.15945457 -0.2568873 -7.0103993 1.2889146 -3.74374 2.8796234 -6.9314237 -5.8409896 -1.1020514 -3.2695484 4.497012 1.970634 -0.7296038 -2.2462265 -4.2898045 6.630415 12.468324 -0.93332666 -0.7592293 -0.4721323 -2.6923332 -4.80744 -10.920184 -6.1328444 0.20639837 4.715067 0.64123964 -10.140044 -12.237263 -1.9669933 12.745712 4.5888467 1.5379149 -2.8715842 16.03013 1.6083213 -3.251973 -12.652957 2.7403715 -3.7746725 1.7056543 7.4232354	Bufogenin is a steroid lactone of Chan su (toad venom), a Chinese medicine obtained from the skin venom gland of toads. A specific Na/K-ATPase protein inhibitor, it is used as a cardiotonic and central nervous system (CNS) respiratory agent, an analgesic and anesthetic, and as a remedy for ulcers. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.
129626811	11.523416 25.223087 2.7356498 -7.875275 2.8387012 -31.688225 -6.04833 14.92596 10.028842 20.91802 18.147337 -19.397625 -4.400207 18.931564 7.6054897 -4.8322973 18.09523 -5.2785583 -43.004093 20.4812 -25.600636 -26.873604 -26.976027 -16.066122 -25.487543 9.753996 7.2957296 30.734184 -6.4383965 -19.40553 1.0057292 3.248375 2.496453 22.42197 30.505135 5.646928 1.8170022 21.841925 -5.383159 1.8492012 -19.555374 3.0089521 4.328053 -7.8199005 -21.21498 -2.5481644 10.1793375 0.5928091 -3.4040005 16.945908 23.855404 -5.9672394 18.16349 7.5656276 22.556427 1.0200894 2.017843 6.8329053 -9.990216 -13.796325 11.798513 -18.411102 9.440536 26.552193 -10.892002 -4.9424925 8.707074 8.1483135 6.675097 -2.0826545 -4.794428 12.565132 -28.164589 10.06411 3.5556614 -3.1268885 -23.129519 16.807507 8.579839 9.82794 -11.390363 -11.300129 -2.6944628 16.227196 3.7530777 -10.509688 18.983784 2.314713 26.446617 -14.299762 -0.020398274 -4.0579095 4.13764 5.7291694 -9.373297 4.132406 14.863473 -1.1537048 1.5491241 -1.5566406 12.082436 1.6299672 -20.870098 -1.4101031 8.35166 1.9614418 -7.4399977 -5.728709 0.9848031 29.290506 -26.705729 -2.3454258 -3.1629205 -2.9465113 21.559555 -10.612358 -3.6934903 2.7256534 19.452324 19.673197 20.1154 1.335973 -30.517405 -2.266514 17.180277 -31.478857 38.139137 18.321495 -11.666042 27.557411 15.071748 4.9135346 -27.141712 22.615587 35.709454 1.7586789 13.674249 3.236991 33.797523 24.58271 -7.713088 -3.9599156 6.5591125 19.755995 29.256575 -23.851696 -14.402168 31.859846 -29.652178 5.0009007 15.123769 -0.80856204 -30.3116 5.5132923 -3.1080203 3.263529 28.149933 25.130594 30.47691 -15.607835 -22.960453 1.3097674 -28.98807 -12.588563 -4.3510647 -13.311992 41.21278 14.268764 -22.620764 -6.656787 5.701169 15.580953 14.308052 -4.252115 -1.5087208 -9.292286 25.343115 19.863953 -3.7484744 -0.40384918 -2.0636292 2.6964126 -13.13339 -0.7350474 19.190685 1.5744337 -1.0816622 -8.173475 5.9427943 1.3219981 22.944574 17.433205 8.156616 -11.316521 -1.9139464 12.166261 8.207347 -2.296295 -0.18377516 2.8474252 -2.3172383 -8.008485 18.566362 22.801056 8.468454 8.1693325 5.1551924 -4.522783 14.07219 19.407347 7.109398 3.0727305 -8.1327305 -1.2551041 0.8325445 16.881138 -3.533269 5.830373 11.2262945 -3.079865 -0.07418355 -17.030983 -10.522047 9.960561 -14.530829 -19.067461 -12.481607 3.5514996 2.507182 3.516889 1.9173219 10.802634 -3.523819 -2.8648717 -0.079359904 5.3368483 22.936481 -2.7851996 -4.6776557 -13.581217 -0.91161203 -0.6579035 -5.912181 -2.0207329 8.260273 -2.5723505 -1.0678416 -5.3302684 -5.446728 -8.614561 17.608612 9.104334 0.98944896 4.442185 -1.043128 17.283377 8.644722 -25.307938 -6.4025 2.396749 -9.871172 -7.6964374 -7.663659 -0.6823555 2.5332816 -7.4148703 11.148441 0.46805105 13.885389 -7.5509744 -1.7095561 4.4387484 9.56731 0.8382244 32.08795 6.646454 -4.0787034 -16.704916 -2.339175 -2.8520908 -3.7796223 -10.082762 -4.974302 0.95375717 12.602377 -20.03456 -12.414352 -9.732242 18.574171 -2.405963 14.6006565 -8.384154 29.121328 -5.596995 -2.2864182 -29.79378 -0.8051056 5.727244 9.755872 11.495476	Allocholoyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic acid. It derives from an allocholic acid. It is a conjugate acid of an allocholoyl-CoA(4-).
25246166	6.189356 12.824523 6.6626573 -7.281254 -6.55749 -27.214334 -6.998643 0.7195745 2.9943542 12.921844 13.869645 -9.3669195 2.1694808 7.943079 8.568376 -10.203913 11.713462 -6.35918 -32.296074 12.138811 -3.8541398 -18.842552 -12.78247 -12.954942 -18.107399 1.5392916 12.712517 21.285429 -2.9711835 -13.971221 -3.1108186 -1.9327264 0.046539344 11.156503 28.61328 5.265938 0.64103466 8.53187 7.584063 3.8727999 -5.2793217 3.4765363 -0.42999575 -1.0405601 -3.8778198 4.873422 -2.4882426 3.6320577 -2.210005 13.848202 15.585905 -0.5162617 8.07653 4.7505608 14.17079 0.51681274 -7.9663405 8.038228 -0.2719229 -5.833524 8.477186 -7.3773413 -1.7570671 11.517672 -8.460059 5.2780466 6.874258 3.197677 6.7481956 -14.047951 11.091048 6.3680096 -20.72819 2.8816414 -4.985646 -6.4968247 -25.699448 15.548683 1.5648197 7.951207 -11.8455715 -6.74612 -4.928522 12.635513 5.336332 -4.24884 0.7760456 -1.8942385 10.918736 -3.776148 0.122080304 0.9623432 5.816766 6.800799 -3.5846367 -4.303464 10.152098 0.46632618 -4.01023 -4.196373 14.2050295 -3.9303894 -16.284138 -3.0618281 3.633748 8.880914 -2.7984357 -0.6173921 5.027169 6.7701015 -5.688141 6.302959 -7.397288 -9.4740715 11.94663 -10.940209 -8.391048 12.560435 13.953465 15.533136 15.9066925 -2.107124 1.3360659 -2.7614102 8.366373 -28.108503 21.1173 12.473597 -12.329534 13.151971 2.5457633 1.0327635 -18.97201 18.205004 24.192583 0.5842591 3.7136552 -4.101778 26.280787 18.825573 -6.9382153 0.7145035 4.553422 8.596876 25.82126 -25.40347 -12.248754 17.702274 -13.748549 -1.5184133 1.5928464 2.7215624 -16.404732 7.7388616 7.4982915 0.6409889 11.674497 15.154009 26.861101 -7.5404153 -25.100372 9.905427 -2.5949595 -7.31887 8.850214 -2.0989723 26.850965 18.175451 -15.035019 0.3895381 5.661244 22.32892 4.861899 4.6585035 -7.0353055 2.6473787 19.384008 16.019592 -2.4789188 -3.7306666 -4.6628966 0.74288434 -18.667723 -2.0810118 1.4273949 -3.1629467 -8.33177 -5.8581758 -0.008195296 -0.8584616 11.411186 13.814241 7.7387443 1.50635 6.9019923 13.5707 14.122356 -2.5056012 8.065843 6.224648 2.8811955 1.8453603 4.7498307 13.992754 0.8422367 -5.306295 2.875225 -5.095308 7.2842016 4.600453 0.8585518 1.5714376 -1.0346819 -7.6795235 2.204839 4.3022885 -0.2941838 -5.2692347 8.583996 -3.3365085 -0.48679364 7.7719483 -7.5731606 9.722908 -10.002397 -1.0896068 -11.398454 4.043475 5.152926 9.853003 2.4777813 6.8592734 2.6918707 -2.686658 -0.36526996 -2.600595 8.064124 -8.615754 -17.821718 -14.7682 -6.519088 0.17159808 -1.6073576 -6.677291 5.4032087 7.696642 -3.8996468 -3.8921714 -6.797821 3.3139203 5.9930444 6.611969 -5.316399 5.7087355 6.331601 4.622523 4.1558247 -11.239203 -8.619809 -0.92426294 -5.192096 -11.259251 -2.4412768 -3.980841 -2.115881 3.8055787 14.714062 6.7797537 12.371119 -4.2876053 -4.409042 -2.8689616 4.180683 6.2468405 7.2122765 16.347261 -1.088368 1.2371459 8.022959 4.106644 -10.381828 9.866077 -3.2668045 -1.5297896 8.855294 -4.326199 -4.7559657 -2.974818 13.877009 10.141201 11.113247 -0.25803873 14.349922 0.14405452 0.55893075 -14.016272 -2.4843595 0.68245316 12.343089 6.6594696	Beta-D-gentiobiosyl crocetin(1-) is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-gentiobiosyl crocetin.
24826799	0.24575362 11.797306 -5.890529 -6.107983 2.2079883 -5.2483654 -18.786814 5.5122304 -6.8151016 6.441965 11.181021 -9.694729 0.22060513 16.587116 1.572125 -2.8490102 12.307842 1.4629707 -15.513887 9.40644 -10.870807 3.1151175 -4.1936026 -12.283544 -2.9001563 -1.9532552 -0.09633663 13.74278 -4.027363 -8.454181 -0.8415569 2.1130548 5.41972 10.305261 0.018952511 4.7889857 12.160118 4.6520553 -0.9085459 -4.15464 -6.416794 0.80090165 4.744073 -5.8167796 -7.5320787 -3.4707627 14.368204 -10.079409 -0.81180537 0.41963437 11.498276 2.123141 7.1361256 2.3289194 -5.7748623 0.5516011 -2.4713333 -9.038406 -9.762713 -3.7520573 4.5801396 -2.466068 -0.44079787 5.2918305 -2.5563228 3.9708905 -1.1488423 -0.43163127 0.5671697 5.9441924 -1.992914 5.1883287 -3.7087657 -1.0029193 -6.648294 0.503303 -2.9770489 9.185297 15.382611 10.223192 4.294721 -5.9813643 2.3737054 5.678872 -0.07820514 -6.0231423 4.9371123 -1.2909069 16.763397 -6.026241 -8.658215 -13.533687 -1.0849209 0.7774502 -1.2252867 5.9279118 0.2632472 -0.89006054 -10.83921 5.2487783 -1.4019259 -7.326147 -6.1204977 -2.963694 1.3700839 4.4549136 2.0250192 -4.38234 -0.8290076 9.009745 -5.1667733 -4.3223176 -4.606193 -6.6282983 9.77495 -7.822902 0.24296424 5.2061615 4.1761312 9.266614 4.4938755 -8.068334 -8.544935 -0.46841723 10.96591 -10.942908 15.099129 11.941918 3.6319015 7.8445454 8.78224 -2.3093255 -19.628004 9.190448 13.394566 6.2091775 -1.9124397 -7.953914 4.245407 9.780422 -2.2217293 1.3911501 6.4285483 8.489713 14.362044 -13.888329 -9.121704 10.248921 -13.391064 4.0925198 11.17758 -10.340741 -12.921351 4.4512377 -4.3003917 -3.9371493 3.6434667 5.988552 2.8570719 -9.303411 -0.800426 -3.8615792 -12.983931 -3.0704288 1.4980127 -11.172091 19.280733 5.2007337 -4.2979517 -6.150594 -4.9812174 -5.2104783 15.8491535 -4.14277 9.992635 -8.128452 7.3667336 0.61208004 -9.075224 3.486039 15.509385 0.7515154 -2.8248658 -2.26367 11.199002 0.32304096 -11.291008 7.171496 -2.0630076 4.291506 20.75672 -3.5622396 -1.1729882 -7.912703 -7.0195856 -4.4676256 -0.1690753 -3.3670962 0.31248975 1.896486 8.739531 -10.342955 1.4252038 1.5580708 0.002298072 7.941087 0.9481758 -6.3763313 10.83449 7.280072 -1.3919721 12.383415 4.6571364 8.871269 11.902643 4.966768 -3.0672772 6.4108815 -6.3714495 -1.2650625 10.342634 -16.973461 -13.797533 -11.483855 -11.13933 0.36205202 8.381542 -7.5299335 3.820427 -3.8792233 0.886552 16.478638 3.572641 -5.5894523 -1.2633334 5.371514 -5.073332 5.034078 4.3221087 -1.4353921 3.588589 -11.47244 -9.2689705 3.1834767 -4.0651884 -3.559835 10.114172 4.450232 -12.342002 3.8040764 7.709126 13.397328 17.408875 -2.9379766 -12.732106 2.7573109 7.7211666 -9.590835 1.4434917 -14.187405 -3.8619137 -0.7141142 -10.200446 6.142525 -11.830514 -4.436701 -3.478884 0.718621 2.6605897 6.4776793 3.9109597 -1.7187703 4.239293 14.7521925 23.3993 -12.837918 2.139154 7.3149447 -5.7100487 -2.482247 -16.070715 -8.401477 -12.835878 10.734775 6.624704 -4.089 2.1403804 -6.689385 3.2989364 -1.0868934 5.9969454 3.1466818 15.01982 -7.704412 4.504436 -12.364408 1.3531605 8.215819 1.063312 6.7225037	Ponatinib is a benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It is a N-methylpiperazine, a member of benzamides, an acetylenic compound, an imidazopyridazine and a member of (trifluoromethyl)benzenes.
5280879	4.625598 10.0478325 0.67650807 -7.9995785 -1.8610532 -9.8565855 -6.195413 4.515221 -11.106515 6.9637713 12.367104 -10.62457 5.587604 2.1149926 0.89498305 -6.7237253 3.7156787 4.251256 -16.86248 5.8625593 -4.976417 -6.429367 -2.9101117 -11.774553 -5.961187 5.865302 5.5057154 11.38165 -6.9603186 -9.972483 -1.4666536 -4.795714 -2.343138 8.665217 13.583263 9.385968 -1.9677224 8.449138 1.2941526 7.4861827 -0.058356687 -6.8515606 -0.34860468 0.13179809 -11.004659 4.9540377 -0.7603402 2.123993 -4.759168 3.528707 9.232639 6.299044 4.3418293 7.3042173 1.8861853 -4.057028 -0.40058905 0.98931044 1.9870996 -6.589788 -0.795286 -10.877958 2.0491366 13.793684 -0.3197884 3.1768873 3.7190602 0.79612094 2.9504259 -6.871418 7.426182 1.8209879 -7.5463157 0.6333529 -4.0195336 2.1110814 -6.038742 6.95933 2.1244428 5.9821043 -7.1288466 0.03596185 1.6460348 12.444102 2.875729 -3.5584333 -3.0247564 1.1062582 10.945888 -4.7333117 2.3789127 3.0971386 6.466584 0.76733166 -1.70333 2.0878594 -1.3544072 -0.8545923 -2.1359253 3.870795 6.167043 2.72008 -6.3082247 -3.5824394 -6.1310544 4.4092607 -3.1159286 3.987877 2.2416203 6.495783 -4.8217797 -1.921802 -12.729344 -5.528476 -2.2971752 -0.5425206 -6.045027 8.545532 6.8843145 11.700817 11.119347 0.78782594 0.23880312 1.1221019 7.1364646 -15.959275 11.707665 13.031073 -4.762875 6.062563 11.605628 -3.576238 -5.6935463 4.609199 9.69253 -6.618029 0.2910395 1.0494916 16.486757 2.9600272 -2.709263 1.125697 4.982188 7.457078 12.782235 -17.1629 -6.205869 10.174626 -7.545246 -0.5696841 -0.8740494 -2.4609928 -11.237659 4.71725 0.5761795 -0.60549015 1.5660579 10.476712 14.10121 -2.9792838 -12.273031 7.1825247 -0.92760164 -6.959737 8.032449 -2.4111354 8.569189 11.193472 -3.272021 4.9067254 -2.1161578 10.490584 -0.12729245 2.475011 -3.2386866 2.581777 17.850029 5.2426443 -8.824142 -9.700257 4.3021984 -0.20865417 -9.778122 0.18879282 8.735365 6.043314 -6.634639 -2.6849859 5.075263 7.23721 6.349134 13.2566 2.0863855 -6.5319366 2.409427 6.4130163 6.946065 3.8673403 7.4368534 -0.016179599 -1.1737835 1.7066139 1.9610366 0.51132894 2.4788878 -5.1999807 2.3072975 -5.38706 6.260921 -2.0696688 -0.45129997 4.03341 6.84817 -6.3735657 6.236045 -2.119906 -2.7982159 -5.705133 8.569314 -3.2725463 -3.6896777 10.132852 -6.1887555 5.399171 -18.43797 4.7834024 -9.057758 0.07431553 -6.517954 8.0924 3.8707488 4.9346395 -2.3245802 -5.467864 3.9255934 -1.7968447 7.2064095 -4.0220513 -7.318654 -8.696651 -3.1151526 -2.1100836 1.5346916 -4.561324 1.110763 3.7918456 -2.709979 -2.2588382 -6.9191413 9.1671295 9.937882 3.1900089 -0.68554217 3.6689 1.708849 -5.370133 11.621544 -3.7813985 -8.130159 -4.706536 5.0182333 -8.405006 -4.0826783 -4.1511292 3.2444334 3.8582537 12.121904 -2.2644665 10.954933 -3.6276376 -4.9779553 -2.5993967 1.8320487 3.9685252 2.9267464 11.273838 -1.3825129 2.2610662 5.1288133 -5.5212636 -9.501313 5.51589 -3.1841512 3.0319552 10.20571 5.812449 0.75226665 -0.88724864 9.495553 6.824298 10.865397 1.7013936 5.6419773 -3.473617 1.2097899 -4.69008 1.2095528 3.0417702 5.6373715 3.4214149	Leukotriene E4 is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). It is a leukotriene, an amino dicarboxylic acid, a secondary alcohol, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene E4(1-).
122164851	6.1578074 9.543642 4.550984 -10.196437 -4.303863 -12.521521 -6.4815364 5.240705 -10.480095 8.410962 14.28428 -8.938898 4.896859 0.014540428 -0.6850586 -8.94691 1.363021 4.7601614 -13.793123 4.601737 -8.57301 -7.9394975 -6.6536965 -13.114721 -5.7576594 8.066235 8.0222225 12.236441 -5.630197 -10.72881 -4.1574564 -9.858461 -3.1208076 8.529695 14.417872 7.9259 -0.7638894 8.998821 1.2428224 10.695319 -1.2248706 -10.781727 0.977455 1.2203705 -10.381293 6.473329 -0.2387084 1.5401397 -6.9288893 2.7600415 13.235817 5.219049 7.219425 8.6871395 3.5512989 -4.2211885 1.5660694 -0.59171134 0.0026596412 -4.213162 0.78464603 -8.901487 -0.52370644 10.457225 -0.07050781 2.7719777 4.4674206 -0.81607 5.278866 -9.035223 8.114385 3.3139548 -8.007013 -1.3661728 -7.1594896 1.7995843 -7.456157 4.414495 0.8748237 6.4038086 -6.8109508 -3.2302701 0.53054285 10.099984 3.0250475 -3.5066493 -2.7534037 4.414691 6.694099 -1.8134277 1.5441767 4.959879 5.193382 0.23072949 -5.1016073 2.516714 -0.7522524 -0.5088609 -3.3819432 2.7214308 6.6091604 1.7659429 -7.1072197 -5.064323 -8.0381365 3.483372 -2.6734324 0.74803615 3.603486 6.869954 -5.356649 -2.5342078 -12.841112 -3.636001 0.5993523 -0.14116624 -4.831081 5.1826224 7.97368 10.699637 14.980129 -1.7381606 0.002240464 0.15115191 6.1925054 -16.987795 11.968499 14.350961 -3.413526 5.5673265 11.950909 -4.984272 -6.211267 3.663584 8.2497225 -5.3898067 2.1098585 -1.359649 17.478624 1.8530612 -2.0674767 0.31616032 6.2856565 10.731522 12.948266 -16.423235 -2.6231017 10.260225 -5.844205 -0.85325897 -1.7304763 -0.015672833 -12.618089 1.2077053 1.8592329 -1.7442596 2.2758253 9.372385 13.453086 -1.6875366 -14.465207 9.212833 0.020628773 -8.958069 8.407027 -5.922916 6.252733 10.584357 -5.621803 7.500028 -2.464849 10.055261 -0.8909148 1.5628316 -1.42591 1.0912323 15.930377 5.005819 -5.701701 -11.402107 7.536953 1.8987825 -9.015636 1.0896493 6.4081693 2.7912202 -8.16851 -0.2515505 4.7292 9.3935175 8.269949 16.315018 0.42399958 -5.3714876 -2.5233092 6.7608175 6.541747 4.6038465 6.9362545 -0.30073863 -3.5184703 2.1043656 3.1303096 2.862834 2.0632887 -5.73751 3.0836008 -4.0142455 6.5600343 -0.7841775 -2.0785365 2.4133945 5.558339 -6.312275 6.5586042 -3.6236026 -4.5020514 -7.2872596 7.456132 -1.5596476 -1.281101 10.186027 -6.2616954 4.712047 -18.794397 3.177005 -6.0168266 -0.83692294 -7.827715 8.022191 2.2684896 5.2296114 -3.4551806 -5.4106994 6.726734 -3.2233198 9.008376 -5.4811087 -5.4825025 -6.2226167 0.41482672 -1.8110785 -0.5423124 -7.058019 2.9270158 2.9776037 -3.4983644 1.6945188 -7.7502985 9.948697 11.440622 3.9780657 -0.075368986 4.831529 1.2352911 -4.9224634 12.30834 -5.4986615 -6.4949317 -6.2702537 7.144398 -8.619384 -1.2785012 -4.1052475 2.5382535 5.6012774 10.338831 -1.7452992 13.268273 -4.004821 -5.9341397 -0.5065744 5.223541 6.846766 4.4951997 10.659569 2.5626352 2.1836755 1.6596863 -6.1653605 -8.902331 5.725369 -6.7679286 0.20788744 11.259107 6.4058843 0.124915026 -1.139429 9.4959345 6.126962 14.652971 5.179929 5.2006564 -4.144034 1.0538707 -4.48352 -0.16286507 3.135715 8.476921 3.0355222	20-carboxyleukotriene E4(2-) is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the cysteinyl alpha-amino group of 20-carboxyleukotriene E4; major species at pH 7.3. It is a leukotriene anion and a tricarboxylic acid dianion. It is a conjugate base of a 20-carboxyleukotriene E4.
135563674	1.1503477 2.8685174 1.7726132 -4.75444 -0.4284448 -4.183355 -1.2987212 3.398242 -3.0058575 1.6121649 3.652234 -3.976068 0.71009773 -2.8928912 -1.6037421 -3.2407637 -1.1764982 1.1974562 -4.9241657 0.76830983 -4.815344 -4.6642714 -0.9241192 -6.275625 -1.2142427 3.4104507 2.182056 2.7554605 -2.9213812 -4.863836 -0.31609973 -4.5990305 -0.21545714 4.062177 2.8414865 3.2303677 -1.8120768 6.068418 -0.34547037 6.2163844 -2.2934492 -3.4768448 -0.05258116 -0.7714075 -5.2403336 0.75246 -0.8101529 1.8197124 -1.7077047 3.8267553 4.7624736 2.0779953 2.9043689 3.770494 3.3831053 -1.7869115 2.5025375 -0.29616272 -0.33968154 -1.3344246 0.12605992 -4.283266 2.1651604 4.4716964 0.7848647 1.5613346 1.7090037 -0.4557519 1.502216 -0.44178113 0.663949 1.1466618 -4.12793 0.9704359 -2.9053006 -0.6534764 -1.7440655 0.7387024 0.0054731667 1.8704327 -4.261381 -3.4031394 -1.0049045 3.2700088 2.2368498 -1.49971 0.3653167 3.1862497 4.2865663 -0.9639942 0.6223998 2.751228 0.50979936 1.6557729 -0.29561305 0.9834893 1.6076292 -0.38630778 0.16011406 2.1766639 2.6741807 1.4632778 -3.1321845 -1.8715883 -3.069769 0.48559082 -0.5742655 -0.11627194 0.4990327 4.3273654 -3.1703637 0.07253677 -4.141728 0.026544265 1.4196439 -0.45513242 0.02472946 2.0942745 2.833216 3.8944786 5.043905 0.10378755 -3.3941286 -1.3618209 2.14519 -5.5988946 5.0640063 6.4395027 0.68948996 3.003579 6.073523 -1.5537453 -3.5964568 3.5856063 4.039831 -0.8489583 1.120689 0.08970936 8.414484 -0.073761106 -1.9403903 -0.14998993 0.2840697 4.157986 6.367162 -7.504652 -1.5766681 4.6399264 -2.9017923 1.0163882 1.0185586 0.1256819 -4.366651 0.84935343 -1.6255561 0.64603454 4.648616 3.781262 6.740724 -1.4274576 -6.841165 1.2271703 -2.6409209 -4.57246 3.3887162 -2.6876976 4.883893 3.9069479 -4.0114627 2.905746 1.0689719 5.013287 0.06833136 0.8380529 -0.92851007 -0.93475527 7.2718406 4.7695923 -5.2790813 -7.812553 2.5079918 0.2395701 -3.7245522 2.6312253 3.377189 1.4794395 -2.1439586 1.0795637 2.2990966 4.5441055 3.2294154 6.8003426 -0.0967011 -0.934821 -1.7897595 0.6417713 1.7595795 3.5528479 1.6262765 -0.6855247 -4.137267 -1.0374613 2.1041682 3.4931717 -0.72127324 -2.9709797 1.7455966 1.6084899 1.251478 2.0143988 -1.0989091 -0.92084193 1.9685116 -2.8076122 1.9201895 0.815668 -5.418904 -2.1806536 3.341786 -0.41042048 -0.6859112 3.3173451 -3.379496 2.8356316 -8.530481 0.6566006 -1.6260939 1.2222008 -4.4310203 2.7749643 -0.070949286 1.32928 -4.241533 -2.6240785 1.6013534 0.42047587 5.1295366 -0.44724542 -1.8956053 0.5941502 1.5066212 -0.48533836 0.78156173 -1.3073888 2.8761451 -0.51175416 0.9096956 -0.19486248 -2.6994622 3.0142868 4.855041 1.0197185 -1.0762511 2.126626 -0.5747192 -1.4139099 4.734199 -2.9014363 -1.5296798 -2.4801807 1.9430686 -3.713017 -0.6304059 -1.3701905 1.9493836 0.7407292 0.68855 -1.4610094 5.443653 -2.508227 -1.5398519 -0.852935 2.4255497 3.2279348 2.4491253 3.1460893 -0.98214304 -1.5286673 1.0179456 -1.443598 -3.0231814 0.13558161 -1.0090795 -0.45493898 5.505449 1.229064 1.120074 -0.33009022 3.3717523 1.3737955 7.5585804 0.38120478 4.2702403 -2.1296082 0.37290177 -5.178518 1.1675353 -0.011864558 3.8381467 2.453318	N-octanoyl-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-octanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-octanoyl-(2S)-hydroxyglycine.
638297	-1.8839883 3.3071356 -3.3429556 -1.8702335 -0.51877475 -8.342174 -5.2487226 1.7607731 2.2878485 1.4057515 5.1136427 -7.3422956 -0.072077245 11.877898 7.454336 -0.903826 6.826994 2.2947152 -12.276814 4.188918 -2.4483666 -9.397162 -0.19956312 -4.67606 1.3569447 0.3585385 -0.61580634 9.257932 -1.7312049 -3.4473526 -0.25891554 -1.4155526 4.5356483 5.283716 2.713297 2.7578712 -0.10165042 2.8923986 0.82217723 -4.0914426 -1.2703167 0.67202 1.0117277 -8.129703 3.5718586 -4.5462165 7.217947 -5.1697054 2.6189888 7.6276517 7.636275 -1.4087776 5.2266116 4.520701 -0.9247183 4.123652 -8.232182 -4.1646705 -2.245729 -1.2834742 -2.3739126 -3.2000842 -4.433233 2.5367596 -1.8665092 -2.1193633 2.4177983 6.4258094 -3.0648317 5.826401 4.1622143 -1.3616565 -0.7118404 -0.31616914 -1.4514204 -6.4552407 -7.6047897 12.752308 9.752271 9.659568 -0.5287435 -4.0617104 1.1597639 1.292471 1.0682927 -2.3027632 0.2706229 -5.3098507 10.368055 -5.0408797 -0.39182425 -3.9449027 -1.8702135 -0.07729697 0.06759466 1.3478165 2.0542765 1.3890127 -4.3638864 -0.5962329 0.23971938 -9.0291815 -10.081642 -1.3448049 8.659296 1.5198512 -0.1828247 -3.903391 0.50649714 -1.9500978 -4.3040957 -2.0470943 -1.0369018 -0.09575196 9.102355 -4.488312 0.21343575 -3.091956 5.7490892 8.039876 6.209335 -0.11298118 -6.981727 -3.3798788 9.930123 -8.73203 9.042286 4.014863 -5.63349 3.6041217 3.5550978 2.300878 -9.162601 0.48204488 14.717641 7.271278 -0.042085186 -2.243674 3.535225 11.247487 -3.7171662 -2.4853358 -3.283833 4.9626827 9.557996 -5.2372866 -3.3461666 0.497568 -8.30867 0.4675265 9.616878 -3.6583595 -16.730139 3.9289913 -3.0148592 1.2621992 8.760806 1.3046259 -2.5793319 -8.332104 -3.7112987 1.9711283 -1.9968241 -3.0110972 7.8017015 -4.5132437 13.119626 4.9849896 -4.1922483 -6.793387 -1.3717524 2.2045052 6.974142 -2.845151 0.091711074 -1.6875547 3.182336 1.1501637 -1.619555 6.8776035 2.261983 -0.8913084 -9.773583 -5.548857 2.9795966 -3.4555337 -7.4655404 5.1491337 1.1696569 1.4040534 2.765427 0.7413917 0.2357254 2.2834592 -8.243862 -2.4864159 5.408556 -3.664151 -0.5742224 0.43160677 2.2552764 -10.589916 1.9615103 5.436661 -0.14583132 -0.08444185 -0.48531422 -4.6296372 4.885676 1.4452386 -0.5096393 8.634385 0.68524045 -1.7238611 2.5442903 1.0511208 0.10587777 4.0027575 -1.1184653 -4.7817974 2.0296867 -9.588866 -3.9239764 -0.12148372 -6.0669417 -4.1022544 4.722254 -4.804951 3.0194325 -5.7264695 6.6031275 8.804851 5.918228 -2.5801535 -3.3271248 -0.37860712 -0.6938053 0.6465372 0.025817394 -5.7596645 -1.4921666 -9.458082 -9.625604 0.7685174 2.2819798 -4.470319 4.021372 -1.7187022 -3.8381376 -3.2641723 3.824244 7.5866833 2.5667965 1.8630837 -0.7021644 0.12931658 4.9033017 -7.4878373 0.8687023 -5.551097 -1.2077006 -7.191415 -5.9969096 3.042043 -7.40723 -0.06972175 1.8481872 0.88013417 1.291481 5.3008685 3.4674914 -3.0961397 -0.0016526394 11.723667 10.968299 -1.0608027 5.5609775 4.328859 1.8061711 -1.9146813 -11.998929 -6.54883 -4.8058977 8.297242 7.9957256 -7.021297 -0.27630943 -1.0102 8.954275 2.8154793 -1.2085661 0.7626247 9.799692 -0.99554837 2.3324518 -8.275254 7.107133 -4.1499805 2.1256728 6.7808037	Versicolorin A is an organic heteropentacyclic compound that is 3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as a carcinogenic agent and an Aspergillus metabolite. It is a cyclic acetal, an organic heteropentacyclic compound, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin A(1-).
15390532	-0.20143047 4.732602 -2.472548 -1.5211606 0.7524663 -1.0339377 -6.1968784 2.2461834 -2.2885125 0.5092494 3.3764179 -4.029265 -0.07242595 5.2910714 -0.07654987 0.20257063 2.4418125 2.5350463 -4.926494 2.120284 -4.932703 0.77717346 -2.1057272 -3.9481778 -1.0301182 -0.1200061 -1.105723 4.6346526 -2.1637387 -1.5162187 -0.34178475 -0.26607308 3.2921221 2.9620833 0.70836127 2.0436478 1.7466608 0.23646124 0.03741339 -1.2809643 -1.8199668 -0.9754232 1.2625445 -1.7724175 -2.458779 -0.9400376 4.319288 -2.9997725 -0.46036345 -0.15146327 2.450701 0.029019667 2.54779 2.0790951 -1.4760964 0.50329125 -1.7280416 -2.7183115 -4.402125 -0.995364 -0.18895346 0.23762363 0.01130097 2.574077 -0.6893287 0.63391656 -0.5947546 1.6018306 -0.2622691 1.5430771 -0.6179289 1.9333138 -0.7190053 -1.8244373 -0.020326734 -0.7706786 -0.07327287 4.2008533 5.5083733 3.9874032 0.5813001 -3.1306407 1.7589849 1.8764117 -0.2372281 -0.990735 2.1884875 0.33328688 6.749744 -3.9179037 -0.71958864 -2.4853473 -0.5812629 0.116314545 -2.4349587 3.3167262 -2.229984 -0.043748274 -3.4201198 0.8842049 -0.52629304 -2.4200544 -4.5996 -1.6281966 3.8299496 0.012143873 1.1639589 -1.4460161 -1.137093 4.322449 -1.722525 -2.914271 -2.2318795 -2.1841683 4.666774 -2.6721904 1.4622991 0.55782 2.4458745 3.1015532 0.813859 -2.0084488 -6.411206 -0.9766841 5.069461 -3.7248335 5.7635093 3.1205838 2.4683309 2.6986253 3.2610726 -0.57862943 -6.4142113 3.9323657 6.3511147 1.9277387 1.7755101 -1.5251315 2.6176815 4.13132 -0.121214524 -1.0646182 1.7441957 3.7174861 3.9759119 -2.9996593 -2.4608965 4.423475 -4.2044554 0.03198925 3.6920772 -1.1258996 -5.766059 -1.2258433 -1.349263 -1.7218972 3.8900979 0.7265299 0.8134377 -3.3481164 -0.5685442 -0.3292442 -7.378577 -1.7904422 1.4788568 -5.1151414 7.6574593 1.691027 -1.4696237 -1.8636632 -2.2018862 -1.842527 5.1186895 -3.2206495 2.3582435 -2.4861794 0.5278551 -0.52763164 -2.1486237 1.5850279 3.288585 0.11363151 -1.8509358 -1.2809418 4.924371 -1.0757929 -2.1303797 2.9313753 -0.9616075 -0.49411142 7.1221147 0.32034975 0.88234866 -2.1818452 -3.690393 -0.46024102 -0.09291245 -1.9504347 -0.67760503 -0.77492726 2.4476469 -5.4419947 1.4431959 1.730074 0.8103358 3.6279604 0.8931762 -2.0369115 2.7585797 2.6423228 0.12814435 3.8637416 3.3983839 2.785288 4.3847976 0.65694577 -0.24341531 -0.38974386 -3.0798967 -0.11481144 3.589335 -7.966103 -4.0759993 -2.7947974 -3.9165835 -1.3991319 3.5762267 -5.528343 -0.1240547 -3.0851316 -1.5350289 2.5245123 2.1141734 -1.108646 -0.03758783 1.4017192 0.24296775 1.2413431 1.6970799 0.92822516 0.77910554 -6.4851027 -3.6811361 0.8836516 -1.2401474 -1.7916703 4.0418854 1.9029833 -2.9841523 0.84898347 3.9212923 3.1596768 3.4225154 -1.0258706 -4.468927 0.39542878 3.309891 -4.276612 0.4034453 -4.414044 -1.5235256 -1.199939 -4.1984634 3.1959977 -5.042238 -1.7354797 -2.146017 0.27132225 1.709519 3.061287 1.5290257 -0.76008826 -0.32243502 4.0805607 7.0907407 -4.3246713 0.8153497 1.3173954 -2.5938907 -0.9379267 -5.2765217 -4.4749165 -3.7530499 3.2593393 2.6969523 -2.2461133 0.82306975 -0.9226947 2.1172218 -1.4025341 0.9876761 0.07713507 4.516376 -2.6255774 2.0585053 -1.8827237 1.4021094 0.90430415 -0.8698449 1.3440824	Imidacloprid-urea is a imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid. It has a role as a marine xenobiotic metabolite. It is a monochloropyridine, an imidazolidinone and a member of ureas.
10442	-0.2903586 1.4187582 1.8352582 -1.58391 0.0746324 -0.6915937 -0.39210883 0.44455442 -0.8120494 1.761746 0.89307594 -1.9235027 -1.2754927 0.5050397 0.033771053 -0.986683 0.24179909 -0.1957597 -1.9886198 0.9271277 -1.4625185 -1.4197717 -1.1962335 -2.341312 -0.62565875 1.0251453 0.33782992 1.6870962 -0.7614217 -1.5980483 0.33873534 -0.978619 -0.48300073 0.9999244 2.3529177 0.83584404 -1.1921735 2.7143123 -0.76644146 0.62076813 -1.0925634 -1.4136217 0.4006284 -0.04775157 -1.4594581 1.044512 0.22357202 1.3354146 0.5449662 2.4274917 0.15067548 0.23334308 0.8815006 0.20660254 0.0667896 -0.93146 0.59709376 0.24131326 -0.08096967 -1.2631199 -0.83498794 -1.2234889 1.1578655 1.4890168 0.41856903 -0.46746957 0.14792947 -0.5718434 -0.27094123 -0.7204058 0.08282453 0.118710525 -0.6198017 0.7155638 -0.6934279 -0.6981004 -0.113404125 2.5834377 -0.08004783 -0.5885172 -0.73283345 -0.72778344 -0.46884343 0.14410685 0.6390748 0.53702813 0.8654515 0.70849556 2.5916722 -0.744493 -0.16004774 0.34184727 0.9042339 -0.5249306 0.16331652 -0.3116377 0.017027857 0.5559337 0.26389495 0.94953704 0.8044093 0.9876513 -1.7224585 -0.18062434 -0.88136137 0.77522373 0.5663128 1.7536398 0.9691816 1.0665998 -1.5152327 0.2700715 -0.99863124 -1.3357565 1.2136016 -1.1470909 -0.62579316 0.8962063 0.11244035 2.288755 1.9569647 1.3024178 -2.2400548 0.24779817 0.06384763 -1.7195764 1.8148127 1.439483 -0.92037076 1.0670574 1.4386377 -0.89278674 -1.584616 1.1759583 1.9593279 0.6813105 0.7546677 0.13244629 3.7865684 0.9915331 -2.4486017 0.8122188 0.46535227 1.0854023 2.4753685 -2.2199533 -1.8068279 2.5514107 -1.8150828 1.5424198 1.7098361 -0.21014372 -1.3367645 0.71942157 -0.84311813 1.3028489 2.173518 1.9533288 3.4593875 -0.24398802 -2.4450026 -0.30939233 -1.5113869 -1.3603543 1.3449425 0.20070186 2.563434 1.1934303 -0.9699685 1.6195645 1.279371 1.6348835 0.6204512 -0.32626307 -0.94929075 -0.20850086 2.510672 2.0240037 -1.8884333 -2.120215 -0.80619764 -0.6235309 -1.5894974 0.49234104 0.66460687 0.1651108 1.0070171 0.18940438 0.40180022 0.30123717 1.0110401 2.34711 -0.4173753 1.5103402 -0.0660968 1.509908 0.62967545 0.8489957 0.56279695 0.5213543 -0.7783091 -0.60094815 1.4776087 2.5183334 0.7240194 -0.9366063 -0.46121264 -0.24197833 -0.15813495 0.7272203 -0.054195847 0.16945368 -0.035906628 -1.8138862 -0.39626667 -0.33249283 -1.5200958 0.42201144 1.6180714 -1.3154963 -0.78129005 0.62876356 -0.8555219 1.9869221 -2.4069846 -0.54928917 -1.0665944 1.1763057 0.013248935 -0.050475597 0.05240605 0.035157 -0.59714144 -0.01128535 -0.5432923 -0.3113736 1.7440907 0.45833313 -1.2273563 0.20114353 -0.049212694 -1.0052092 0.17641564 -0.6411476 1.8899549 0.8583857 0.28562963 -0.3667486 -0.78334665 0.8962702 1.8499737 0.05882531 0.23637292 0.5939876 1.2622781 -1.4693635 1.0905122 -2.0562406 -1.7908889 -0.66329765 -0.41153553 -1.8060503 -0.31888196 -0.2623244 1.3580029 0.04675755 1.9596875 -0.4096693 1.6764231 -0.54666877 -0.69134206 -0.03741996 0.34109646 0.15263626 2.3001788 2.8006809 -0.06752716 -1.4339967 0.814165 -0.3400224 -1.0279167 -0.28237393 -0.3018825 -1.0318401 2.579035 -1.2296656 -0.18258443 -0.14897408 1.9850668 1.6647825 0.70352113 0.2366848 1.7117722 -0.42622167 0.7821215 -2.4176006 0.24251264 0.10631487 1.4881675 1.5160224	Propane-1,3-diol is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210℃) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has a role as a protic solvent and a metabolite.
132472325	5.6272163 11.799898 0.3845313 -7.211293 -2.886752 -7.9850316 -7.5715046 3.1218774 -11.448891 7.6023054 12.420907 -8.284849 4.7470884 4.5283117 2.9941204 -5.1629195 6.148167 5.164039 -16.022024 5.548029 -3.6441348 -5.286674 -0.9662109 -9.936745 -7.7993393 5.650059 6.3821783 12.666673 -6.3195243 -7.5600348 -0.47942638 -4.622852 -4.6366367 6.079153 15.210584 8.900724 0.19384286 6.772147 -0.67906046 5.2690115 1.4639478 -6.5261602 -0.8790997 0.35331553 -9.030423 4.051751 -1.0515579 1.865356 -3.2880182 3.1405668 8.392216 6.7653584 5.51102 6.0707383 1.0931355 -4.4130235 -2.7033274 2.076292 2.116348 -5.9440417 0.9297546 -9.705136 -0.08541118 10.657018 2.5188878 0.6252955 3.7901669 0.04932052 4.610916 -9.828264 7.0893097 -0.52363527 -6.297472 1.1399502 -1.9009867 2.9488666 -5.9989367 8.290208 3.8520675 4.46962 -4.7992797 1.0752877 2.8209372 11.412583 2.164587 -3.0100632 -3.3214855 -1.693387 11.594227 -6.3468933 3.8723183 2.3593733 7.8262854 -2.2007592 -1.4377823 2.6048198 -2.1703937 0.42679858 -1.5070441 3.5024545 5.6619296 -0.03269255 -6.985068 -3.2407658 -5.4097114 6.468765 -4.1196175 3.7311568 3.6964073 6.3979187 -6.036254 -0.9028828 -12.134946 -6.1700473 -1.0740087 0.2701694 -8.737929 9.01243 5.989375 10.8510685 12.783823 0.27931124 2.6949584 2.6679144 9.015589 -17.420557 10.302556 13.140854 -6.226218 7.86013 10.370061 -5.038047 -4.912359 2.1063788 8.83295 -7.3181 2.4292717 0.29791564 13.6954975 2.864287 -2.1485565 0.73290026 4.001934 6.598612 9.53664 -15.895954 -4.5304084 8.276077 -7.0136333 -1.979884 -1.8945031 -3.620371 -11.334498 4.5901628 -0.0446262 -1.436461 -0.707652 10.38697 14.173804 -2.2227156 -10.666275 8.354335 0.676952 -5.5006185 9.53735 1.0731976 4.512543 10.115301 -2.3054366 4.8857865 -2.161334 11.202536 -1.2499858 3.0343316 -3.2444394 3.7020402 13.79674 4.508329 -6.387397 -6.5678434 2.525222 1.9299217 -9.668353 -0.8436565 7.2102947 3.9753094 -6.127834 -2.668894 4.4287434 7.6676126 4.017971 11.883587 1.743946 -4.3759704 5.0857606 7.0935802 8.086135 2.9027674 7.0576982 2.0159287 2.4337902 2.7341318 1.0203755 -1.0261985 3.6127765 -5.048019 1.475157 -7.2197766 5.9357495 -3.2602801 -0.35056928 3.7430706 8.3028555 -8.26543 4.84284 -3.5409024 0.67353547 -7.351966 6.323764 -4.441327 -2.907192 8.957253 -4.821477 4.472711 -15.588406 4.51334 -9.235545 0.6903226 -4.3149033 7.4741592 4.4348006 2.3654146 0.98758835 -4.8588915 4.520179 -3.414095 6.490716 -4.381092 -8.190419 -9.933776 -4.827267 -2.414363 2.0860012 -5.538279 1.6960791 6.342521 -4.778321 -0.83778197 -5.36644 9.86969 9.002879 2.9671836 -0.1390693 3.4683971 2.9129717 -7.1094193 10.854921 -0.63401306 -10.026268 -5.4070106 5.8487043 -6.2074594 -4.6736774 -4.7214775 1.9407611 4.5281577 10.908329 -3.2944922 8.796105 -2.7910023 -4.2717314 -2.6321254 -0.6523572 1.5590843 0.2868053 12.6174135 -0.77130306 3.3851533 7.321055 -4.9736805 -8.925368 7.5765066 -3.2068121 4.377905 8.412472 6.3979316 -0.041981116 -1.7931893 8.7635765 7.7251897 5.9206543 1.9519944 5.120728 -2.473922 1.0927434 -1.9074414 0.7579244 2.4221077 3.576504 1.9750435	7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid is a dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a conjugate acid of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate.
23013854	3.898132 8.629697 -2.98342 -5.6735034 0.65580565 -3.786792 -12.318879 2.598304 -2.7668505 2.1557019 10.269694 -7.8564568 -1.9386365 12.318545 2.2968688 -0.4736004 6.8395166 0.16779754 -9.412307 8.297692 -6.3077455 0.34173107 -5.21699 -7.6166277 -4.0541844 -1.062414 -0.79138005 12.77167 -2.2878947 -3.1856828 2.878795 1.6438582 3.6597676 8.245825 3.417089 3.2054033 3.092751 5.184287 -0.11719355 -3.8788962 -5.623883 2.2412157 4.559237 -2.7828817 -0.40494895 -4.841133 8.913683 -8.701147 0.4998654 2.451306 6.7268796 -1.626664 4.4201455 2.4128358 -0.38513312 2.8794758 -2.5998633 -0.53715515 -7.0081134 -0.94980556 0.56495494 -2.0854974 -2.687826 7.1897254 -2.0813255 0.13519579 -0.21796781 0.43892875 1.4233435 3.2016191 -0.51588994 1.8142349 -2.5604541 -0.80534256 -2.3690083 -0.620394 -4.3440886 11.808637 10.529757 7.3225827 -2.160618 -5.4873767 1.9227713 3.441484 1.38938 -5.1232576 0.63729304 -1.4158342 13.461847 -5.896814 -4.212901 -6.656684 -1.7373935 0.8768783 -2.5096595 3.2703624 -1.30003 -1.4509575 -4.1096563 2.046635 1.8272704 -8.529156 -8.433401 -3.421461 4.0373316 3.1492171 -1.3152057 -5.8372707 -0.59827125 6.4120936 -3.2511332 -2.2042112 -2.4403727 -2.5423298 8.840836 -7.3124337 0.22151893 3.0969217 3.7382257 6.5861444 2.404831 -1.7314669 -5.685822 -0.9320333 8.833648 -9.728309 11.0964 5.1151543 -1.8599253 3.6170378 3.168157 0.013356335 -13.487193 7.450462 10.955128 4.507137 2.4280508 -2.0712576 4.3982086 7.334555 -2.1465201 -1.6417733 -0.059422895 4.662034 6.9131303 -6.4760823 -4.8342295 7.7107325 -8.066411 1.4226923 5.234182 -1.7178504 -7.182408 0.44778532 -0.9823482 -0.36044505 4.2617807 1.9674888 3.2650461 -7.468804 -5.4099264 -2.380535 -9.921182 -2.5701973 0.70185125 -7.3852935 12.694996 6.531886 -2.4782233 -2.5416358 -2.0956364 -3.4176004 8.511368 -3.536043 2.4771385 -3.3086193 2.0198438 2.1358335 -4.793138 3.2027776 5.153937 2.0214012 -3.6465366 -0.71003324 5.570629 0.7036558 -4.2435083 3.090301 -1.6264693 1.4979535 10.12025 -2.449326 1.6618179 -3.5319924 -4.297078 -1.7152752 0.31507322 -3.0777507 1.0599227 0.68747663 4.5077066 -4.7084117 2.1086042 3.7149947 1.7442225 4.5859237 0.014244039 -1.1828905 3.6420105 6.1959696 -2.065309 5.2784615 2.3427608 3.7819214 7.2605157 3.0450153 -0.2016993 -0.4330451 -5.060505 0.8975494 7.0023212 -11.160701 -8.415674 -4.592062 -5.4772506 -2.8258631 7.604813 -6.7548547 1.207465 -2.8229303 0.3287966 6.269424 3.5315683 -3.067081 -0.061388887 4.9410987 -1.0732155 3.5353463 0.26368225 0.89987886 1.365838 -8.900384 -6.0452785 1.1584147 -4.3279095 -3.098923 6.199584 2.857908 -6.9287815 -0.29023653 2.9481595 5.763111 9.691957 -1.9853482 -6.8551545 1.9761349 5.497847 -6.757004 1.350556 -8.227997 -2.8025727 -1.9382293 -5.759988 4.9972553 -8.973132 -2.2497036 -5.2854114 0.77028245 1.9506129 6.7065196 0.23501638 -2.5616136 1.8929104 7.624454 14.940923 -9.212915 0.80717504 1.2328869 -4.590149 -2.7668905 -11.242359 -7.779612 -6.0130434 6.864479 2.6009114 -4.999559 2.3534865 -3.6216853 4.5858116 -2.641938 2.5437999 -0.07792348 9.775052 -4.288024 3.5120957 -7.9789457 -0.011050403 1.9836509 -2.6342676 5.4716535	Cyclopyrimorate is a member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has a role as a herbicide, an agrochemical and an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor. It is a member of pyridazines, a carbamate ester, a member of morpholines, an aromatic ether, a member of cyclopropanes and an organochlorine compound.
1751483	0.6705295 1.5829335 0.1833398 -2.8414702 -1.5313475 -3.8944466 -1.6591607 1.4553329 -2.5962706 2.16512 3.8144164 -2.1002157 2.0249746 -2.7499218 -0.7361054 -2.9347043 0.9121505 -0.64271784 -3.8173184 1.7624531 -1.45932 -2.4991267 -0.73130924 -3.7905672 -1.4099867 0.7047102 2.9519277 3.418097 -2.0208147 -3.1040275 -1.569809 -2.2277484 0.3721546 2.9174387 2.7906747 1.5907385 -0.37944156 1.584019 1.9596235 3.636246 -1.1827024 0.24091452 -1.024865 -0.76856077 -2.0762062 0.509893 -0.5278021 -0.55940145 -2.0446181 0.62921727 3.05192 0.59829617 0.55216485 2.147307 0.9209312 0.5004797 -0.1671651 -0.1264126 -1.0124356 -1.2283976 0.99005854 0.5240002 0.44652063 0.46649444 -1.8763558 1.7956653 2.2644794 1.8509171 1.0962547 -1.2297965 2.76725 2.653949 -4.4399424 -1.1500582 -2.6617458 -1.1997602 -3.685442 0.0016058385 1.2139542 3.1964366 -2.6145551 -2.956824 -2.415498 2.2964475 1.9699649 -1.5190265 -3.3096237 0.96397847 0.744073 0.39669803 -1.3519319 0.8799422 -0.1997544 2.7803347 -1.950325 -0.23856941 0.46283913 -1.7658201 -1.9964865 0.07020582 2.7870817 -1.0851257 -1.8803445 -1.4667054 -0.17421526 -0.7193369 -0.11608392 -1.8707488 0.3736654 1.5705467 -0.5729768 -1.0177319 -3.3900373 -0.69487274 2.1849523 -0.70339084 0.83140385 1.6610464 0.6123219 2.0607398 1.8263977 -2.232249 0.54633963 -1.0406084 0.76603717 -3.0014877 3.8376942 2.6876981 -0.56089914 1.0159396 2.2114518 -1.645793 -3.0787668 2.812226 1.6085973 -0.38950938 -0.3605078 -1.1543533 4.5662436 1.7746421 1.1007476 -1.2414564 0.034281053 2.1443214 2.8607364 -4.1080394 -1.3968731 3.0309176 -0.85086423 -0.60111845 -0.2177027 0.5843127 -1.3027467 -0.3483113 0.92408854 -0.39883447 1.5813973 0.76287866 2.2582085 -1.914006 -4.163782 0.61868894 0.52561086 -1.6038141 2.3421087 -2.7066429 3.088494 3.3082442 -2.4965594 -0.63973415 -1.6192335 2.227634 1.2927904 0.7761485 0.49043897 -0.9285646 2.299716 2.1343515 -0.34860307 -2.674379 2.2210016 -1.6918782 -2.7718732 0.2835666 0.55402774 -0.76453024 -3.0031145 0.11917754 0.42045015 1.3605801 3.8409472 2.4303083 1.4291111 -0.09059331 -1.8830302 1.9076623 3.7139063 -0.024379253 1.4733336 -0.45258105 -2.32149 -0.99446523 0.6610705 2.4847922 -1.4048811 -1.621404 1.8275977 0.5362951 1.987678 0.6520245 -0.38674068 1.022602 1.4031258 -1.1148562 3.3086307 -0.26670521 -1.7407589 -1.9054043 0.9941605 1.223309 1.1467111 1.7005639 -2.8976114 1.7039893 -3.2654166 1.6808224 -0.0356551 -0.34713772 -2.1679509 1.2781492 -0.70448035 1.6548455 -2.4924855 -0.7977303 0.32745743 0.14630896 1.4289769 -2.3939836 -0.9238261 -0.8837737 1.5136468 0.6047456 -0.8815057 -1.3476603 0.22118887 -0.9237615 0.1429629 1.0019987 -0.87946445 1.410022 2.855481 0.71716034 -1.0897981 1.6617613 -0.8712086 0.6635001 2.795117 -1.9108567 0.8702895 -2.1270647 0.81581914 -2.7597878 -0.7628484 -1.209617 -0.503947 1.4076118 1.8858144 2.4670124 2.0727136 -1.2364681 -1.5043772 0.10568131 3.0186682 2.3894057 -0.7170649 0.14789745 1.0406405 0.87601626 -0.7182991 -0.026425883 -2.8481998 0.8530222 -0.7718325 -0.77800053 0.6291507 0.29619002 0.9603556 0.19759718 0.41040638 -0.45507225 3.650404 -0.7506997 -0.105486795 -0.6691486 -0.09465786 -1.3111066 0.42989168 0.78962 2.0199785 1.8761837	Ureidoacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ureidoacrylic acid. It is the major species at pH 7.3. It derives from an acrylate. It is a conjugate base of a ureidoacrylic acid.
52940249	11.991239 9.537085 4.6726665 -11.881265 -10.426838 -15.077152 -12.419294 2.2135909 -12.26319 15.443991 24.255663 -7.8329706 15.411267 2.6248732 7.3936706 -13.459284 10.82335 -0.00037376583 -18.055271 4.470789 -0.37281978 -10.699572 -6.420354 -13.529282 -14.214912 0.26964512 16.771692 25.380228 -6.858963 -14.692403 -6.6835012 -1.2886713 -4.3243985 4.8618045 21.805971 8.71335 6.218643 0.28146425 7.629664 6.817426 6.797002 -0.43308735 1.4453208 -3.9467854 -1.1427156 8.909201 -2.7259872 -2.9102435 -3.2721949 -6.087147 15.142367 3.2870288 1.2288476 7.508805 2.5694585 -0.47943127 -6.7929525 2.032134 3.3286006 -7.006696 9.354818 -1.227994 -2.8218944 10.015997 -4.858793 7.8043184 6.490932 0.7710631 11.263441 -12.3701315 15.886501 2.3644135 -21.15623 -2.7778337 -9.31835 -3.584578 -18.463663 7.9787445 6.3542924 8.490094 -7.8681216 -1.1376282 -1.9822812 15.5209255 2.3983479 -3.614526 -11.091514 -5.7221174 7.5179887 -0.6688578 1.678918 2.7020128 9.248491 6.640345 -4.5379124 0.381645 3.067094 -3.693771 -6.2593164 -0.99359286 10.660351 -5.7547927 -7.738773 -3.7138953 -5.415634 7.453375 -4.651748 -2.7402954 6.0350475 5.3704014 -1.5223948 2.6014898 -18.135092 -11.330451 0.74385726 -5.26262 -7.450171 13.01828 7.816878 15.042826 13.261807 -6.673109 17.457867 0.9612727 7.9699416 -19.093224 12.79446 10.425064 -3.2836366 9.457575 3.9173508 -3.6474943 -15.440242 9.117338 8.631418 -5.6963224 -2.0133603 -3.7303493 22.565203 11.826068 -0.1507244 0.35398585 2.5909903 9.446905 11.366809 -30.462164 -8.007021 8.340869 -4.7303977 -6.3214684 -10.4198 -0.30750388 -12.775456 7.0893755 12.293257 -8.703232 -4.381916 10.67792 17.15054 -5.577784 -15.258161 12.857059 4.844781 -9.53583 7.6723247 0.009068102 4.069801 18.480862 -10.817956 0.27574426 -1.5224237 20.23005 -2.5021386 10.251531 -7.176152 1.5629454 14.408978 9.6704645 -0.6864786 -5.2711287 6.468321 -1.5318178 -15.40162 -3.3226013 -0.24358138 0.552179 -17.218157 2.1967258 -3.1489406 0.5493239 8.521715 14.217352 8.975748 -5.3034225 9.308549 11.384367 18.851484 -5.721141 10.110284 6.569753 4.504581 4.3307266 -0.037837684 5.050652 -5.3201213 -6.616889 7.880446 -9.136333 11.209591 -4.632019 -3.0395598 6.254009 9.574738 -5.7011657 10.429788 -4.5736513 2.5782146 -9.822834 5.263456 2.8349867 2.4257898 13.966012 -11.235874 3.1026642 -11.02723 10.691697 -4.0813723 3.025397 0.81067634 10.092682 1.3270712 8.119477 0.4690926 -7.1368904 2.7799158 -6.9173813 -3.5703232 -12.956583 -10.044627 -14.977831 -3.996435 3.2621722 -0.16032171 -8.387613 -2.272635 9.458309 -6.6529226 3.692543 -7.411869 8.752605 5.281511 5.3664002 0.22622216 2.2942758 0.08762829 -6.096021 8.357473 1.2380735 -4.430796 -7.0987997 2.2280102 -10.412564 -7.9163113 -4.6011953 -5.976211 11.575646 13.197806 5.5122213 9.042506 -4.8119736 -7.1255755 -5.460293 5.4931164 8.346453 -7.8407493 6.792817 0.58280134 10.970452 3.3407316 -0.93316835 -16.830927 19.89577 -6.37512 -1.3721894 2.253824 4.0078225 -0.2511537 2.2231684 6.814879 10.913898 12.198016 6.3388977 -0.8409647 1.4274178 -4.7999015 -4.145068 -2.2324204 6.3292427 9.1299515 4.093169	4,4'-diapolycopenedioate is a dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, It is a conjugate base of a 4,4'-diapolycopenedioic acid.
126961202	0.13800421 15.519138 -4.1927547 -4.2063146 -2.8319626 -9.768267 -7.875211 7.9409065 1.7344215 2.4308097 9.884508 -14.1167555 -1.3175694 16.709566 1.9494152 -2.821699 2.9084237 1.4531736 -20.983906 8.402855 -9.335268 -9.015624 -5.037128 -8.387696 -6.6082826 1.4426175 0.10804182 8.218637 -4.621286 -10.569958 0.8165556 -1.8449059 2.7269151 10.931843 7.665654 9.5841875 1.2512584 5.604331 -3.5693402 -0.20308584 -2.9352057 2.9926097 -2.1623747 -7.641702 -7.143015 2.4734457 7.7127557 0.47997808 -0.31907678 5.114463 10.925244 -0.1691769 3.324039 8.146621 3.393915 -3.2239475 0.55198336 -3.882592 -6.2984943 -3.9533288 -1.7390009 -5.763724 4.848157 7.7316656 -5.2288284 -0.7187042 2.673681 4.425747 -1.138208 3.342659 4.023813 4.4680214 -8.180749 -1.3955935 -4.756858 1.0881275 -8.016062 8.592523 8.742665 9.525809 -1.8386893 -8.61251 4.479866 4.171719 -2.5419004 -2.2725682 5.303829 4.9701 11.440151 -6.6711245 -5.1943717 -6.5280786 2.115154 0.1559503 0.20499168 7.6837354 4.1534476 -0.7217783 -3.2811358 3.1383305 0.96062964 -3.654562 -11.491012 -4.791788 4.3526564 -5.155593 -0.5095316 2.5192883 -0.2633773 5.4289703 -4.8902006 -6.7109923 -7.017085 -4.2056956 11.053339 -3.841964 0.39170644 2.4350271 5.614033 9.788959 7.106492 0.2860037 -16.715385 -2.108191 7.64561 -5.8814926 14.636525 10.249344 -2.3537617 6.0144877 8.385426 3.7375624 -14.298402 4.548395 17.905151 0.33217746 3.297687 -1.1705605 13.692225 10.200143 -3.1012669 -4.953343 -3.7809234 8.127633 14.370121 -9.61573 -4.395937 9.631031 -8.588524 1.4102312 9.032671 0.39675227 -21.707056 1.5329083 -0.802683 0.29678947 11.673933 7.2370872 6.104643 -9.826567 -4.1950994 -0.4682974 -12.601386 -4.847668 6.798382 -8.498112 15.93995 3.3703275 -3.0954592 0.9327339 1.2285638 1.7996943 9.959208 -6.167886 -0.32245797 -1.2158327 12.359065 6.8427405 0.24566174 -0.25697622 1.5611725 -3.5775282 -6.400159 0.8067258 7.504239 -2.4709797 -1.4753258 4.517323 2.5019662 -0.2562355 9.742694 4.913612 0.0366754 -4.829926 -3.4463868 1.7876312 0.33133733 -2.5167177 -3.979489 -4.0623837 -0.4523475 -4.658751 3.507028 5.1086783 2.9187114 4.7925634 -0.034244955 -4.57797 9.742885 4.1169806 5.0770273 6.7839136 3.556035 8.334717 4.9610167 4.638983 -1.8268219 7.4391747 3.441559 -3.8606825 -2.1917133 -11.882488 -6.8623114 0.83014536 -12.707443 -3.494077 3.1893148 -4.6118674 -1.192441 -3.5166209 0.15214343 10.065188 -1.4233472 -2.2440577 -0.5751598 -3.7175612 4.1267858 1.1878456 0.8707046 -2.4364824 2.2157278 -9.08776 -5.178444 -2.6842706 7.1351733 -1.6783731 2.6232724 1.1553885 -1.3984734 3.0905323 8.848149 4.418214 5.614009 4.0319853 -4.5822043 -0.38886178 3.6960936 -7.7543354 -0.8477963 -4.5314565 2.2534208 -5.744624 -7.0945153 5.216469 -5.155755 1.8764067 1.9665369 -1.8104845 2.9130814 -0.99445003 4.5748405 1.4753827 -1.1203724 3.0735843 15.151537 3.6867514 3.0551705 -4.362113 0.16835535 -1.1086894 -2.1730752 -5.5353484 -2.3916826 5.6182184 9.489715 -4.575021 -0.28752452 0.15793024 6.985347 -0.94048816 2.3167157 -3.0229425 11.994671 -10.889072 0.0032015296 -7.8406987 -3.1595817 3.4107885 2.7887547 5.3837852	8-carboxy-8-demethylriboflavin 5'-phosphate is a flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. It is a flavin mononucleotide, a ribitol phosphate and an aromatic carboxylic acid. It derives from a FMN. It is a conjugate acid of an 8-carboxy-8-demethylriboflavin 5'-phosphate(4-).
442671	-2.3300476 7.977798 -3.4518929 -4.571682 2.478133 -18.158932 -7.2287827 3.010303 -2.0756443 4.002238 9.785832 -12.209067 0.8010635 18.448109 12.461632 2.6988475 10.020101 -0.33694875 -21.469387 9.49366 -6.534362 -12.828105 -0.51309544 -11.485005 1.4676313 2.1516547 1.3843749 15.516906 -1.8526951 -1.8751755 1.5404296 -4.3278775 8.587599 8.6127 3.9398615 2.666696 3.137752 3.6704583 -1.2488806 -5.989002 -7.5350385 3.85293 2.120727 -9.780332 3.0443778 -7.1719537 13.093287 -6.3919516 2.5368474 15.841106 11.012905 -0.72414887 7.4336047 4.085504 -0.29629868 5.4789844 -14.110579 -4.1164327 -5.3582225 -1.8810226 -4.256397 -4.5396314 -3.8800807 4.6106973 -0.5174798 -4.9752774 3.0244532 4.675221 -3.7433531 4.125349 4.983854 1.2136877 -0.46417147 2.8346536 -0.82047427 -9.631246 -14.092076 19.404284 14.40547 8.865572 3.3867455 -7.979882 -0.5132681 -2.0054674 1.5887505 -4.9997063 1.1920906 -7.01402 17.749289 -6.7676544 0.5607456 -12.37885 -2.361595 0.57579124 1.1692994 2.8314223 3.1235156 3.1337318 -10.137334 -2.413999 3.171852 -14.063387 -16.1614 -3.0114596 14.412645 4.672896 -3.2813704 -6.002627 4.780166 -3.5165367 -8.843206 -3.1879735 -1.4690889 -2.1601512 17.12065 -11.526451 3.0154665 -2.9630547 5.783174 12.283175 6.913487 1.0815157 -10.756828 -5.4670043 15.794216 -15.592508 9.368237 11.433006 -9.396624 5.8807197 3.0672586 3.5107803 -15.589948 0.1852533 20.817837 10.980764 -1.60904 -6.5351577 7.1488657 13.5119505 -5.4371195 -2.4061167 -0.077164985 8.550458 20.034142 -11.849644 -3.0448103 3.475252 -15.097116 3.534762 15.894697 -5.1204934 -25.597036 5.7199 -5.880779 4.1842484 14.651937 1.579194 -0.33292514 -15.733713 -8.15411 0.34615755 -1.9627173 -6.200009 10.934784 -3.7556076 24.645275 8.598074 -6.5021214 -12.035896 -2.3424034 4.830812 13.880782 -3.8554204 3.0409055 -2.8359919 6.4337044 3.3063328 -7.148262 9.230092 5.8081346 -2.4398382 -18.818024 -6.4127426 6.9396706 -4.3066893 -6.5960503 -1.0278884 -0.5834366 3.659609 8.116405 -0.94880146 1.3891308 1.9670937 -13.180663 0.8483578 9.105258 -4.4917746 -2.1927202 -1.1086831 6.772414 -16.526697 5.919052 8.024674 2.1757202 -2.808347 -3.1031475 -4.477285 9.608438 6.0493684 -0.46617618 9.732395 -1.2474682 -5.0295677 4.307168 4.8746295 -0.8265534 5.0926757 -0.6782276 -9.061274 5.7645073 -17.015972 -9.094572 -0.8882463 -10.708874 -6.482976 6.566845 -4.1490145 1.5923724 -6.1537905 10.989396 13.780772 6.940606 -0.51432824 -7.5700283 -0.48301226 -4.3103037 3.199281 -1.4360223 -8.724541 -0.72683007 -11.0995035 -9.769098 1.1694034 4.712025 -2.8900232 1.7994587 -1.95732 -3.5205421 1.398686 3.730522 15.32816 1.2847393 5.789324 -4.003043 1.2394431 5.5691886 -13.90283 -2.39489 -6.339853 -4.117472 -8.121714 -7.5348277 4.717006 -15.129048 -1.0530806 0.66726696 2.248041 2.9525185 9.689188 5.030072 -5.1502094 -1.1507355 16.296297 16.742018 -2.557147 7.6394906 8.73742 4.3548856 0.9331534 -16.888657 -11.758409 -7.996251 11.383055 11.001065 -12.134313 2.2839332 -3.022735 15.261334 3.5073206 -0.33873063 -1.1115607 16.221912 -1.7765993 2.7590864 -12.8315935 7.7263093 -9.322018 5.4456263 7.5750866	Afzelechin-(4alpha->8)-afzelechin is a biflavonoid consisting of two molecules of afzelechin joined by a (4alpha->8) linkage. It has a role as a plant metabolite. It is a proanthocyanidin and a biflavonoid. It derives from an afzelechin.
80282	0.14582662 1.7727406 -1.1339858 -0.27948225 3.1151447 -1.2337801 -2.162603 2.427975 -1.7801493 0.9923687 -0.106301665 -2.7547855 -1.7007277 -0.8406596 -2.2815955 0.36390305 0.030534267 0.77202463 -4.2751517 0.19480005 -1.4315553 -1.2204205 -1.7675854 -2.9873364 -0.0002322793 2.8014297 -1.4300897 1.6962212 -1.0958301 -1.9883107 1.2076582 -0.86203396 1.0103959 2.116043 1.2724273 0.117068276 -2.6420393 3.9035895 -0.69605285 1.4940975 -0.78911275 -2.1664684 -1.4109404 0.26270533 -3.5865006 0.12528062 -1.2265766 1.4979177 0.19807526 2.212484 -0.9535908 0.37484822 0.91870195 0.70340174 0.25676304 -1.3149278 2.256847 -0.6223524 -0.58561337 -3.382357 -1.7109239 -1.1274011 4.008136 3.101419 0.494282 0.066493 0.34885812 1.6625364 -0.57993686 0.8116734 0.23925456 1.0693848 -2.7421813 1.1844116 -0.97401154 -0.4423606 -0.18088128 2.146176 1.8266573 2.5248892 -3.1183147 -0.28862742 -1.2774317 3.5585375 0.8915047 -0.8478166 1.2227509 1.3489879 4.8961544 -0.7930282 -0.51761585 1.7248439 -0.96614015 0.25539687 -1.6796091 -0.24641314 -0.84645957 -0.6712466 1.9768007 3.5292528 1.4266849 1.9146315 -0.9264617 0.07920673 -0.6209572 0.18471105 2.021396 0.44873378 1.2289584 2.4229965 -1.9982338 0.9785162 -2.2709713 -0.32694376 2.21439 -2.2371707 0.53057384 0.593345 1.0028771 2.6025531 2.0688753 1.3596933 -3.624467 0.67438227 -0.31225806 -2.9348683 2.5985126 2.8056068 0.5219114 2.6707015 3.6619198 -2.1723006 -0.13248087 2.7157183 2.266569 -0.6837197 0.005393356 0.9597988 4.3342524 0.870908 -1.874848 0.22505236 1.1223943 1.8010259 2.7492309 -3.7414896 -3.5033016 5.3415294 -5.2264113 1.1725608 2.4564595 0.83040136 -0.34570295 0.9478376 -3.0937483 2.2858043 4.7762914 2.962226 3.3412726 -0.32377905 -2.1565318 -0.21512376 -3.4411454 -2.3965456 2.0381782 -0.71649754 2.929494 2.4886022 -0.120737985 0.4607999 0.45554662 1.5277414 0.83733416 -0.78792995 0.2584877 -1.411048 4.067098 1.8283343 -5.3371363 -4.8075647 1.1227753 -0.79277086 -1.2250636 -1.8906515 4.173126 2.2991226 0.52781963 -0.24308711 1.798671 2.0695393 3.3553665 3.1553051 -0.93789953 -0.56696665 -1.9552987 1.1514887 -0.98249125 2.4065382 1.6041535 -0.50132555 -2.0087128 -2.5504758 1.7534198 1.1812551 1.0808195 -1.6917076 -0.3678124 0.9158479 -0.2446799 0.41206324 -1.2901437 1.1843523 1.3034059 -2.374051 0.10085404 0.616168 -1.8382473 -0.78833014 0.654865 -0.574939 -0.0417326 -0.25950834 -0.4569037 1.3615193 -5.5632396 -1.1716835 -2.3111324 -0.96180356 -1.3054475 1.3098965 -0.8030686 1.1120113 -2.8871388 -0.3550772 -0.08404981 2.4875393 3.542954 0.780583 0.24723992 0.52858305 -0.3895697 -0.75784004 0.45112336 1.3320488 1.8452094 -0.67844796 1.0387706 -0.21427277 -0.24157432 1.5912708 2.3128517 0.121438526 -0.20835958 1.5746026 -0.09627474 -1.0694256 1.515713 -4.8057156 -0.5929929 -1.0488983 0.9223445 -1.8722118 -0.26647747 -1.1733589 3.2367783 -0.938478 1.8668624 -1.0438362 1.9435797 -0.070692584 -2.4683347 0.78756326 1.2168789 -0.28212583 1.9605736 2.1848857 -1.0447923 -2.0599103 0.41323867 0.063327014 -1.2501729 -3.334683 -0.6320511 -1.509106 3.728527 -1.442685 1.2080003 0.93564016 0.5812875 0.039294317 2.553168 -0.68449986 2.7460399 -0.5365286 0.885882 -3.5012827 1.0081671 0.37735486 0.20391512 2.20309	Cadaverine dihydrochloride is a hydrochloride resulting from the reaction of cadaverine with 2 mol eq. of hydrogen chloride. It contains a cadaverine(2+).
6441454	3.8105807 7.7760754 1.2295895 -5.720969 -1.9426186 -4.8855214 -6.416462 1.1875322 -10.933415 7.9321985 13.386834 -6.592092 5.3841414 1.5329136 1.9095504 -3.6760087 6.0615497 6.613667 -11.75468 2.268244 0.09393128 -0.9737195 1.4488498 -9.7552595 -5.029206 5.3527575 1.9126266 11.983687 -5.3629847 -6.439307 -0.27344316 -5.7946754 -3.7835307 4.7357674 13.885322 8.355313 -0.13013336 10.103828 0.055859752 6.396464 2.507461 -10.146169 -2.1959474 -1.7721851 -9.1743145 3.6899662 -0.050048113 1.87106 -3.1665392 4.3269334 8.601174 6.5641913 8.116997 7.083255 2.1972597 -6.196279 -1.8085212 0.806908 0.9778077 -4.891397 0.73108804 -10.588348 -1.019749 13.6057825 3.102362 1.4884701 1.9988043 -0.60078603 5.364009 -10.989957 5.0160627 -2.5598884 -4.4201617 1.5557508 -0.9599792 3.7608113 -2.9636812 9.225265 5.081545 2.4685256 -4.0166044 0.84108776 3.2256086 12.356335 2.2383347 -1.0175706 -2.3296285 -0.42315945 11.033613 -9.557152 2.299668 3.6900187 9.253612 -3.1285467 -2.3539877 -1.2806795 -0.97682595 0.73812026 2.1501665 4.1990185 4.0571184 1.2766988 -5.9861383 -1.3809179 -8.6239 6.839767 -0.8327311 1.1637155 5.1920795 7.7125177 -4.92702 1.7321279 -12.091339 -5.827787 -1.9764508 2.5399387 -8.222746 8.840593 6.9601817 9.954704 14.84151 0.67074555 4.623204 0.7887484 9.914331 -19.80182 9.343801 14.224092 -5.8154464 11.435858 10.604631 -8.59411 -4.711979 2.396522 8.70519 -4.7850165 3.8167243 0.017372042 12.523953 5.0061264 -3.239085 0.35345906 3.453183 4.706026 9.110076 -16.493279 -4.710216 10.542224 -8.501203 -0.9386755 -1.3979781 -2.5868785 -11.118035 2.6062021 -2.571973 1.9094201 -0.014176536 9.056627 15.397756 -3.6105142 -12.031989 6.443863 -1.2255063 -5.2278504 10.207846 1.1479831 2.3991945 11.285707 -3.7791111 6.2159486 0.51066965 7.3154893 -0.3363413 4.285137 -0.12383474 3.090398 12.677777 2.7963018 -7.705169 -5.172728 0.4957088 2.670739 -4.686352 0.18334597 8.6823435 2.807193 -4.48025 -2.1386838 4.649113 7.414285 2.0659354 11.403912 1.152576 -2.1285524 3.045067 6.404177 7.2349787 4.7535667 6.856543 2.948055 -0.5567118 2.3634982 2.2543514 -0.22370039 3.5047283 -5.6522446 1.0309489 -5.3724985 3.1332257 -2.6789439 -4.552355 3.6023207 8.153746 -10.824637 5.3941956 -4.941478 1.2780063 -8.379772 6.806534 -5.0010796 -4.804605 11.392439 -7.1655283 4.419522 -17.569914 6.083672 -8.883972 -1.8539171 -5.2098856 5.575492 5.867047 1.5600089 -1.1651077 -5.875825 2.798287 0.6453188 11.074975 -3.0993395 -9.069315 -6.650945 -3.0562952 -1.3691045 1.8034363 -1.7447361 -0.65747464 4.6991906 -2.0466738 0.58221656 -4.9426675 13.632558 9.923551 1.3697841 -1.8540934 2.0939682 4.9907184 -6.2611914 11.023718 -2.9613926 -9.910627 -6.6197505 5.255107 -5.306924 -4.726833 -4.394024 2.2412808 2.4417658 7.7493186 -5.209641 9.221345 -2.730802 -5.879993 -2.1083174 0.12357718 3.0617502 -2.979706 13.935436 -1.3037937 2.2487144 8.305377 -5.6246147 -8.200622 7.237987 -3.5471628 1.9364072 7.6747384 8.873183 1.8337557 -5.759424 7.520491 8.461169 5.2789974 1.3378991 5.6037917 -1.1407027 4.8101425 -1.257121 3.113679 1.0680587 0.99139196 2.0076346	(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 4-, 7-, 10-, 13- and 16-positions. It is a member of n-6 PUFA and a product of linoleic acid metabolism. It has a role as a Daphnia tenebrosa metabolite, a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate.
24778664	6.896975 11.615962 4.7219243 -11.947882 5.8399234 -10.831043 -6.4305735 9.544051 -10.074479 8.473285 16.628803 -13.881408 4.9412704 -0.09520984 -1.0173713 -9.268913 -0.36182797 11.125994 -22.26599 1.0555131 -8.344064 -8.0610695 -0.15638569 -20.204533 -9.434788 13.106461 -0.3603109 19.899614 -11.625785 -13.655179 0.4692001 -10.656204 -4.7094803 9.971289 17.530418 12.459389 -6.723666 27.42897 -2.4134345 11.926209 -4.708175 -15.047644 -4.298315 -7.4243293 -20.78809 2.4718976 0.030810356 3.945656 -1.9972965 7.9732404 17.23991 5.2874613 13.711934 8.176002 11.655623 -14.78185 1.5535929 -2.6970916 -2.5186663 -8.5114355 -1.5490466 -20.243835 3.2095616 23.54584 8.852518 3.448245 1.5289512 -4.1114798 10.835745 -7.7622333 0.6458976 -0.7566451 -11.293375 11.003829 -2.7243865 4.1579437 -8.649172 12.68541 4.6786366 6.409335 -11.058985 -1.9637513 0.4122597 13.298855 2.817011 -0.6072989 7.9948153 7.2155757 24.127638 -11.928112 2.1426969 10.177002 13.915548 -3.8749425 -3.3852603 -0.11231801 7.7688546 -0.87797064 11.615428 12.514797 11.113206 8.236197 -8.357971 -1.4417101 -20.515993 8.184024 3.1521275 -3.3984528 8.810969 20.392551 -11.417556 6.008972 -19.728231 -4.023107 5.219388 6.4322824 -6.5560923 7.861281 11.918464 15.875622 25.220848 3.587768 -10.838025 -0.041228842 10.293349 -36.8959 19.649652 25.60103 1.1654166 18.066824 21.28437 -14.070068 -9.7859745 9.06913 15.562305 -2.3655396 9.4582205 5.0325084 27.02273 3.8483653 -11.766966 2.4122329 0.6152711 8.398078 23.474684 -29.655088 -5.898386 23.480732 -17.566439 1.8117319 6.5041366 0.44183803 -18.98964 3.9317849 -9.466944 8.666382 8.878792 21.848991 31.085857 -3.8759778 -20.191051 8.609776 -12.07545 -14.173787 17.355879 -0.6490639 10.747701 20.212223 -10.907558 14.943047 12.004368 19.948866 -1.3700023 4.3961825 -3.993239 -0.99488163 30.672766 9.122549 -19.221087 -21.770761 2.4902475 4.5633345 -10.203795 -2.5919566 14.076816 7.892553 -6.9703145 2.6471393 8.159432 14.771718 7.2991414 27.50156 -2.4705355 -3.0316944 0.17059943 2.2902176 4.7135744 12.602943 7.774907 4.276128 -13.509551 -1.9595913 6.560072 5.772202 7.169987 -9.613407 1.7385166 -1.5619358 3.368964 3.5827763 -10.015738 -1.6302992 8.514071 -16.75733 -1.2310393 -0.8008037 -8.375158 -2.3409123 20.232496 -5.912272 -7.182704 13.414184 -11.851353 7.8673644 -33.54369 2.2768345 -11.982626 -0.45390064 -9.0316925 11.289172 6.361186 7.0936956 -8.915946 -12.356143 5.096214 1.8511369 23.80992 -2.3860354 -12.027799 -1.9189172 -1.8252684 -2.697435 6.9531574 -7.111199 6.5269217 5.810069 2.2350874 -2.0791802 -5.5560207 16.044762 10.514567 1.9991621 -0.13637169 1.5554425 4.2082524 -5.0152826 12.305665 -13.549168 -12.854636 -9.531562 7.105737 -10.915954 -2.028192 -10.694661 15.127315 0.101579055 2.9689465 -11.128127 14.687154 -6.9093213 -10.492553 -4.819504 6.315372 3.901824 4.8428464 23.824982 -6.0606313 -9.637184 13.8915205 -8.187542 -7.196902 -1.3681048 -9.147221 -2.1277037 16.203966 8.89694 6.0370145 -6.956622 11.089613 9.009766 16.985392 6.396456 12.408131 -3.7659414 11.178558 -12.780934 4.0616884 4.060592 7.1482706 10.456884	1-pentadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. It derives from a pentadecanoic acid and a linoleic acid.
10444113	-1.8587292 3.0094576 -1.6982723 -3.7248354 -1.6249429 -6.2465687 -1.7034769 2.1563914 -3.503335 1.208939 3.6536617 -6.8791885 1.0570151 2.6342182 0.7161511 -0.89184225 -0.5144354 -0.29217732 -6.333753 3.4522398 -5.793853 -3.3597784 -1.1376739 -6.1048045 -0.99122936 -0.21071014 0.22512142 5.1066656 -2.7684321 -3.8336105 -0.38152683 -2.8953075 1.2569618 3.4063547 1.4046738 4.1751766 0.2750947 2.2246792 -0.73970944 4.2229114 -2.7069929 1.4869499 0.9105049 -2.4638438 -4.033464 -1.7297829 3.9186213 -0.20776312 -1.5388359 4.15992 4.757167 1.7840273 0.16142072 2.5648246 0.8562848 -0.43231308 -0.48049062 -0.9717534 -0.8998631 -0.891061 -2.4805458 -3.0092976 1.0702091 4.3532233 -2.8078113 3.115874 2.2892594 0.68474925 0.47349465 1.5634526 0.4673801 4.3493056 -3.0477142 -0.25440398 -2.4918668 -1.6948721 -3.6044173 3.233848 1.8924619 5.1352024 -1.1709259 -1.7472734 0.074243754 1.8949869 0.82141507 -3.5522432 -0.4510363 1.0690092 5.5632606 -0.5078659 -1.0135093 -3.338499 -1.0427355 2.2831793 -0.29241228 2.4242399 0.0811574 0.23825406 -5.814109 -0.35228723 0.46648738 -1.4871289 -3.8807817 -2.8846946 1.1356493 -0.30442965 -2.6102614 -1.1620853 -0.97888666 1.8868662 -1.5858506 -4.886068 -4.5303574 -1.1166474 1.688313 -2.018616 3.585385 3.1121109 1.1049602 4.05651 0.039412126 0.48721611 -3.6892202 -0.8317114 3.0006926 -3.6361792 5.2203984 6.6648216 -0.70502055 -1.2462239 5.7806144 1.2701292 -6.2777305 2.1024547 3.8474972 1.1772115 -2.3617568 -1.176074 6.1764913 0.1312303 -2.6135373 0.38160816 -0.31767762 3.031864 7.746515 -7.5374446 -1.6172665 1.4717829 -3.3246517 1.6076382 2.7002747 -4.1372576 -7.768769 1.9101552 0.55389345 -0.47121537 4.0044994 1.8872318 1.8845156 -3.1603851 -2.6687002 0.22031844 -0.7972889 -4.322924 0.81843466 -3.3862424 8.259898 3.1029148 -2.6182747 -1.4921656 -1.0845226 2.3921359 3.1331625 1.1559597 -0.5246 -3.0979717 6.7793913 2.7329226 -6.4448743 -4.765397 5.522255 -1.7692151 -5.1374454 0.83543974 4.130999 2.2553446 -4.5792613 1.8510835 0.6219951 2.116923 5.800863 2.3345768 1.3427603 -3.803026 -2.2290199 -1.2645091 2.8154747 2.0888088 0.3787911 -1.181566 -2.8800697 -3.1528058 1.0185226 3.176992 -0.43995535 -0.32635453 2.3785045 -0.8174343 4.533248 2.5398993 0.35133582 1.5324333 0.018802002 0.87057436 3.0708768 1.5898099 -4.292657 1.2004716 2.624676 -1.6857781 -0.21387449 -2.1067352 -5.4777365 0.57390445 -7.430193 1.2113861 0.8133492 1.6760788 -2.7431035 1.4734105 2.3840458 6.5767617 -1.8817207 -2.5354347 0.55207926 0.22265726 0.066783875 0.0063783117 -0.6875109 -0.45189986 -1.0076543 -0.6191126 -0.23820971 0.5830586 0.3663807 -3.244346 0.08726505 -0.5463984 -4.578817 0.14311826 3.2532067 4.1114845 0.097221464 1.0595291 -3.675546 -0.23874651 3.1638248 -2.1709151 0.64195323 -0.97599596 -0.26903415 -2.7370405 -2.276504 1.1808019 -2.854039 0.9699777 1.7108438 0.069809586 2.0437462 -0.38473618 0.7413821 -2.0466514 0.17355746 5.306839 7.338295 -2.2309897 1.2188362 1.9509081 -1.3538265 -1.3657436 -6.2362347 -2.9205487 -1.6677982 4.5958667 4.5591183 -1.4305792 1.6874541 -0.015898362 3.9629178 0.09651965 5.1912394 -0.5018709 4.531157 -4.724141 -1.8126645 -4.755963 -0.6025992 -0.5879632 2.0116794 2.962346	Carboxyibuprofen is a dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has a role as a drug metabolite. It derives from an ibuprofen. It is a conjugate acid of a carboxyibuprofen anion and a carboxyibuprofen(2-).
38362130	-0.43054873 5.2482605 -0.88322806 -5.438065 2.7354372 -8.472879 -5.9350924 4.455663 -6.4243555 3.804848 7.0463715 -8.538828 3.2338238 6.785941 4.512737 -2.2762463 1.8688554 2.5759857 -8.940921 3.897165 -5.25475 -4.128475 -0.027017877 -10.0815735 0.3301751 0.7700752 1.5201 9.090776 -4.4080377 -3.7340856 -1.069054 -2.4703507 1.3676507 2.9700596 2.6291757 5.0223308 2.6299999 3.2814925 -1.3339989 1.1102443 -1.9002057 -0.6083813 2.2336116 -4.3224897 -3.5284514 -1.2372483 6.028654 -1.497832 -1.2497959 5.006945 6.238977 3.0055695 2.183574 2.7586956 -2.1505404 -1.9583904 -3.7852662 -3.4677243 -1.5430111 -0.9200541 -2.877972 -2.9939637 0.035977326 3.5017934 1.3836749 1.6779022 -0.7231286 -1.7881011 -0.48061076 0.4111023 2.161186 1.5994291 -1.7740936 3.2062733 -2.9533715 -1.957254 -4.8569155 7.986457 6.394488 6.062015 0.38722813 -2.6917994 1.7764783 0.0748509 -0.924875 -2.277703 1.7840621 -1.5215411 9.22776 -3.4783416 0.17229927 -5.241123 1.6117569 -0.88968027 0.89398456 -0.32047915 -0.47054785 -0.12363008 -6.934861 1.3876976 0.5321399 -1.8781215 -6.5642223 -3.6638396 2.9706094 3.1042755 -1.1140866 -2.912475 2.882929 1.735727 -4.3989644 -3.7051692 -6.4267335 -3.0374887 5.544062 -4.041664 3.129303 2.0836678 2.225393 7.397761 3.9826612 0.596667 -4.448814 -1.5015446 7.8420205 -8.566025 3.696357 9.56302 -2.190008 1.802582 6.350662 -0.24063082 -6.719712 -0.59297657 6.4240565 1.5287541 -2.4962842 -3.8775604 5.547319 2.9998014 -3.0553246 0.66105 0.9934969 4.6851254 10.313784 -9.975198 -1.4518223 2.4199877 -7.587769 2.0129423 7.6028385 -5.0994153 -11.957032 2.9193416 -2.8016384 1.4294752 3.1732988 2.5598779 3.6125724 -6.30358 -3.2852328 0.7059065 -1.1171404 -4.6613774 7.8361497 -0.8882551 9.299846 4.439197 -2.7854114 -2.2390602 -0.10009666 3.2052798 4.8403864 -0.2242763 1.3001543 -2.6580927 7.226617 -0.33038867 -8.027146 -2.2301922 7.241816 -1.1171519 -8.127876 -1.8400888 5.1649466 1.2801051 -6.1184525 0.5051203 -0.3881312 2.8943222 6.9614716 1.9574876 -1.1353009 -1.8760021 -3.9472995 0.9584725 5.0198135 0.95820665 0.83080596 -0.6165192 0.40430394 -7.827475 2.3100755 1.9292204 1.8529775 -2.3053136 -0.026311114 -2.9393022 7.2380533 1.9673579 -0.97228205 6.206979 2.8993025 -2.2917488 2.9302256 0.3162017 -2.9432323 0.6630356 1.6719688 -5.714296 0.86995196 -5.1606536 -7.0801926 -0.9248095 -10.350256 1.5534409 2.820177 -0.47473714 -1.4221681 -0.8075826 3.0191967 8.436466 1.3883833 -3.6312513 -1.7167292 -1.1268286 0.025365114 0.16632214 -0.86396605 -2.7992468 -0.56290036 -3.4622922 -0.9294226 -1.055448 2.2430153 -0.65047437 0.06427552 -0.78396165 -4.5162063 4.9991603 3.1735132 6.221819 1.4077737 1.6653417 -3.50831 -2.1564796 5.8427796 -4.7029505 -2.4288533 -5.3576255 0.20066418 -4.69143 -5.801236 1.8409013 -4.7722874 0.3108583 1.0528442 -0.13389441 3.11102 2.6366239 0.780729 -2.2876189 -1.328332 6.573507 8.192874 0.13167854 2.6025536 5.046185 2.5915036 -0.8228685 -7.550261 -5.329192 -4.0306373 5.876002 5.8399935 -1.8243104 3.9237723 -1.1392461 6.5152507 2.4019246 1.7213045 2.0674028 6.2890587 -2.006042 1.2312092 -5.479457 3.4490547 -0.81911683 1.9438654 4.3080564	(+)-(3R)-1,7-bis(4-hydroxyphenyl)-(6E)-6-hepten-3-ol is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.
131708355	6.3834968 20.811821 4.23104 -8.78837 7.964571 -25.719809 -2.928369 16.681644 3.4762936 13.779165 15.538591 -17.847261 -0.7659155 8.493883 4.9571114 -9.214582 6.256363 -0.08743416 -35.732758 14.195604 -22.060278 -18.920298 -18.63847 -19.981985 -17.148167 8.483187 4.288067 20.916693 -9.125852 -15.612335 0.6760571 -1.5088164 2.385222 17.670269 21.371365 9.581808 1.7510821 22.317808 -0.9240733 5.4476185 -12.817107 -1.6983155 -5.5071087 -8.729881 -22.762447 -0.6904038 6.6863837 1.613601 -1.4607782 12.943214 21.726316 0.6950751 13.199323 12.666519 19.281713 -7.506364 3.9212332 -1.1770401 -7.7750263 -14.398871 3.584274 -16.459002 13.105874 21.402802 -3.5581815 -0.092352495 5.936097 1.4869924 5.964961 3.6599019 -0.06409414 6.985592 -23.11179 11.059109 -1.3912619 3.0046694 -17.99385 11.869847 5.864093 7.285472 -11.061816 -8.988931 -0.97299457 11.932531 2.9624789 -3.7974396 14.121761 6.8801966 21.017008 -11.816846 -3.876031 0.22595868 8.58715 3.2888365 -5.627435 0.33903992 14.240021 -2.2120056 7.4944253 5.6801467 11.624143 10.793457 -13.135164 -2.1885428 -3.7688084 -0.68408275 1.468395 1.2683356 7.408593 24.998343 -19.526323 -3.1006243 -14.912876 -2.9611566 13.728843 -3.429 -2.793523 3.9237652 15.064992 16.572823 20.457508 0.599926 -27.65628 -0.36536714 11.431181 -25.486372 31.130465 18.767561 -3.7747 21.634356 17.635712 -1.3026477 -19.924671 21.064423 28.335869 -0.8422116 8.535276 1.8882966 31.85375 15.481955 -4.4650607 -5.058079 3.930535 17.85334 30.430326 -27.76323 -8.536082 28.984627 -26.196976 4.9261117 16.663605 -0.19548044 -26.422255 6.247683 -8.9719095 6.2460847 21.824623 24.215607 28.184023 -12.009665 -16.77845 1.6219671 -24.228916 -12.790878 10.049884 -10.738411 32.45421 14.757222 -16.85037 -0.34062755 7.938266 15.737181 11.571483 -5.480843 0.03338799 -7.0823374 28.917479 11.589536 -7.3511887 -9.7881365 2.3527029 -2.2845705 -7.877254 -1.083418 18.42386 3.6338873 -2.6838071 -3.5845945 5.0198946 2.0383654 16.540573 16.406527 2.0699902 -5.7551007 -4.8046002 7.7257204 2.6737845 -1.2110647 -0.6802408 -1.334697 -10.006407 -10.688532 13.647171 17.6137 3.0885615 0.85053176 2.9934504 -3.7282877 12.370203 13.642609 3.2942915 3.6683292 1.5349083 0.89081615 0.51614696 12.173347 -7.9804277 8.254495 15.297395 -2.6373951 -5.2754536 -6.9882207 -9.808006 9.925421 -22.78377 -9.21642 -8.243518 2.266215 -0.80009615 0.9804512 0.10076246 12.968693 -9.092889 -7.031286 0.50599885 2.1887474 21.300526 -3.5853179 -4.6867642 -4.8763013 4.9753933 0.08887434 0.52357864 -5.979994 13.507635 -0.7350637 1.7864964 -10.274551 -5.709662 0.18158747 16.076323 7.7475567 5.010882 1.8179436 -2.5005875 7.0443435 6.072232 -22.40474 -7.42018 -3.2027383 -2.7078764 -10.84769 -5.1049013 -3.942068 9.069665 -2.957236 9.263638 0.5673773 11.523813 -7.202371 -1.4450895 3.4930508 12.893553 -1.7997258 22.911787 8.389893 -4.64274 -13.981517 2.5651333 0.39479315 -0.9269938 -6.5147886 -8.865823 0.9524594 15.453407 -8.619945 0.17671132 -6.906395 10.93519 -3.9091902 17.296291 -3.0669456 17.217724 -7.217319 2.7596858 -21.58422 -0.9414451 8.329578 7.7627516 9.244036	3-methyldodecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methyldodecanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methyldodecanoyl-CoA(4-).
14977771	-1.461838 4.3826942 -8.417838 -2.1572456 -3.6533902 -6.6689696 -6.067431 3.2686327 -2.3522696 7.1401854 4.86144 -8.128017 1.3103155 4.608547 0.94642013 -2.7066808 5.309996 -1.2892088 -10.700041 8.04288 -5.8820677 -3.614818 -6.6133394 -8.524958 -4.4185724 -3.0647216 0.5662386 8.644717 -7.5639353 -6.7579684 -1.7450427 -0.774823 1.4125385 9.825678 4.5168467 5.0861197 -1.4028127 3.8485346 0.12494938 1.3993403 -2.2572412 3.79526 1.0004848 3.4430685 -5.615614 -3.3427181 8.196109 -6.6355762 -4.639885 2.0484123 7.999736 0.618286 6.3603272 5.877576 2.1841233 2.1388454 -3.9717488 -0.5684762 -3.4673853 -4.6012335 3.2552004 -5.0326023 0.41876757 7.7460446 -7.836217 3.976561 3.1762345 2.6048784 0.9743027 4.4405 3.955391 4.6589875 -9.808916 -3.047502 -5.1893735 -3.868098 -12.686062 7.5090456 10.436696 10.800354 -3.7097218 -6.723223 -0.71940887 8.657482 0.85920686 -1.9212656 -0.097189784 3.8565698 13.204859 -4.329605 -7.2562985 -1.9854374 -1.6431993 7.858262 -5.668043 2.8838878 5.127458 -6.3162055 -2.3752406 2.6159794 2.7089305 -5.295117 -10.519264 -1.9949435 4.1615868 -2.5217576 -0.3918643 -4.375811 -2.5580971 8.726118 -4.972213 -1.8404721 -9.801223 -2.4432878 3.4455771 -2.1709828 2.4354763 3.0958695 1.9649457 9.10294 3.8744438 -5.832543 -4.8066316 -2.622057 7.71929 -6.315594 15.057873 5.2307525 -0.29170975 7.25953 7.619486 -1.530306 -11.400072 9.815483 9.382613 -3.6784008 2.5043375 -1.4784151 8.242488 6.1987314 -4.495581 -1.8822539 -1.0730832 3.6407762 12.379506 -5.463049 -5.8386455 11.520426 -8.770308 0.88851917 4.9970827 -3.4612377 -5.8084207 1.4674761 2.240161 -1.8130783 7.2095895 5.4008284 6.2416697 -6.346218 -7.486775 -1.837747 -12.821156 0.6509923 1.2788098 -9.553663 15.300378 6.982386 -4.998556 -3.7724702 -0.122278914 -1.1166158 9.95172 -0.7002903 0.7447811 -3.0001 8.765848 7.6414876 -2.077733 -0.16878721 4.779543 1.2128874 -1.8357108 -3.660871 5.9937377 -0.78021157 -5.7329865 3.2071002 1.918537 0.20808132 13.998596 1.1596638 5.0010033 -1.0018876 -4.4991393 -0.3746175 4.377313 -0.67960286 1.3942791 -0.7636262 -3.0952234 -10.809852 5.0993876 7.2264175 0.5493833 2.2294607 3.5015886 -4.9965816 5.7593184 4.6221 1.2577336 4.5290365 4.614087 5.1970596 6.9044843 5.966496 -2.4853654 -0.25771195 -1.1429461 -0.42156538 3.2193215 -6.2589936 -6.5223517 -0.7941719 -13.083573 -0.6234262 2.9789348 -2.5399127 -3.142321 -0.006551355 1.247121 6.7344103 0.15618446 -3.0708542 0.27615085 3.2282746 0.67217785 -0.3697713 -1.13203 -1.4784473 3.628224 -8.384891 -1.6277294 -2.4428132 -3.0125322 -2.6355524 6.870478 -1.3434962 -4.6389866 1.6713926 6.5677676 6.379282 4.829712 0.73152 -5.6139026 3.0412748 4.646209 -6.923892 2.4518821 -5.7420874 -0.58079505 -5.607127 -7.189466 -2.2525024 -5.3359513 -2.9758506 0.6563133 7.1654544 4.055453 4.8779707 -2.0962102 -1.1289984 3.6600773 8.859144 8.989812 -7.584641 0.713388 1.5183976 -2.6417713 -3.369517 -11.073635 -3.4620466 -5.261751 4.527384 6.0693827 -6.6399775 3.092595 0.8006801 3.269736 0.004481296 7.441584 -6.2272754 8.638979 -2.908974 1.3405149 -8.434874 0.21260431 4.548822 1.8228403 4.230369	LY-221481 is a pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is a pyrazolopyrazole, an oxime O-ether, a member of 1,3-thiazoles, a sulfone, an amino acid and a monocarboxylic acid amide.
126843484	5.9513865 9.196599 1.2080019 -4.488737 -5.3938947 -18.61233 -2.4097106 0.4589634 7.3712273 10.6222925 5.0332294 -9.689603 -7.018042 10.689101 2.1677804 -1.8780022 10.193203 -7.044092 -19.392675 10.904951 -12.630753 -15.661126 -13.941583 -5.744624 -14.255636 6.4659796 4.5535965 17.585375 0.041096233 -9.745227 0.24637786 0.27439773 -0.1912474 12.074199 20.482723 -0.40205473 -3.5002363 9.692922 -4.2909765 4.622872 -12.7054205 1.2963667 8.779705 0.37459755 -4.8236895 -1.1240457 2.3469996 1.8487284 -3.7733161 15.438482 10.160306 -4.6687346 11.247085 -0.48225832 12.054661 6.131321 -0.37258518 9.797524 -3.6310134 -0.34698394 8.677541 -11.645901 -2.671988 11.815528 -7.4401813 -1.4063112 5.5325584 6.7029114 2.9376037 -9.56428 -3.7091968 6.579107 -12.141101 0.5442831 1.7715333 -10.242055 -12.521458 12.254608 2.486443 5.201859 -7.9164524 -8.349263 -4.973791 8.737512 5.3925977 -8.592685 8.893401 0.21635088 12.94668 -5.22907 3.2461345 -1.531435 -4.661183 4.2768755 -4.858473 2.8787339 3.941442 2.5439954 -3.4521928 -4.768655 7.2311482 -9.39675 -15.712274 0.24595276 8.73832 6.2332644 -8.934296 -6.962653 -5.2294016 9.706359 -12.557017 5.7745967 7.0731993 -0.8388561 14.192758 -10.742008 -0.9399443 2.3601773 11.762977 11.414352 10.707863 2.878506 -9.890857 -5.508209 7.8761215 -20.481758 18.013119 9.591246 -11.809914 10.387577 4.7376804 2.2965245 -14.929288 9.00794 18.503202 4.7116933 9.64697 1.1997309 17.930517 12.414471 -10.401221 1.4102633 3.7701392 7.6423697 12.684737 -8.921916 -9.408633 13.1633835 -9.85786 1.8732533 1.5533224 0.48085028 -10.894366 2.110406 5.373692 0.28936478 16.926691 8.184499 15.875883 -5.2092347 -18.638636 3.8016489 -9.658266 -5.363508 -8.781164 -6.6840167 23.271986 6.1855674 -11.638568 -2.1615427 2.1804943 9.539048 5.1263747 2.0410674 -3.8330836 -3.1450953 6.2569857 15.878844 -3.5878553 -0.8417667 -6.499719 7.371599 -12.520382 0.43363082 4.986186 -2.543988 0.7729682 -4.963007 5.024626 4.6541677 12.03388 11.938917 6.382168 -2.2596433 0.4193015 6.3298335 8.317722 2.5874827 3.508485 3.6607797 2.6539335 1.4095922 9.78789 15.502115 6.536243 4.542231 3.0061224 1.786582 2.920456 11.079998 0.6346263 -4.0253296 -10.416151 -7.835633 0.010420363 5.7169504 -1.2113085 -5.034172 2.073496 -2.319809 3.4558532 -7.846853 -5.232318 6.317207 -2.8211656 -12.950099 -9.03376 2.576742 -0.13955276 8.361346 -0.13205414 0.92777467 3.892549 0.94385797 2.2806146 3.8905718 11.792271 -0.72241133 -5.9311094 -9.846239 -6.7358494 -2.398283 -5.5726776 1.0229794 0.63322127 0.19448003 -0.6322007 3.0362105 -4.172302 -7.146034 7.5166273 2.686917 -7.3039274 8.21669 3.5795555 13.472166 6.710756 -12.544969 -2.8001559 5.379493 -8.152685 -1.4259096 -1.3800504 0.26779372 -3.3675618 -3.3811135 4.63504 -0.46347722 11.324706 -2.2540593 -3.0032005 -1.1361549 -0.15957198 8.019581 16.314106 6.3715134 -0.30047494 -6.38227 -0.17132524 -3.8722923 -7.377087 -5.285801 1.905454 -1.6849066 6.7650237 -11.764589 -14.098725 -5.778019 15.513391 5.231947 7.509208 -3.5711794 20.362288 -2.153443 -2.985209 -19.336819 -0.8781345 -5.444787 8.6842375 5.877818	Hyocholate 6-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of hyocholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyocholic acid 6-O-(beta-D-glucuronide).
124202380	6.0166736 12.483407 1.5377378 -8.636913 -3.8373365 -9.86627 -8.645698 3.5883002 -11.180811 6.992487 13.462992 -7.6849627 3.851656 4.370362 2.8158886 -5.61442 4.959887 4.8046827 -17.228806 5.2887354 -5.4825196 -6.383506 -2.2198951 -9.973916 -8.201981 6.011399 6.995305 12.640727 -6.078003 -8.151689 -0.12370775 -6.2698326 -4.464844 6.4540935 15.665067 8.262332 0.3755365 6.523863 -1.6754948 5.671199 0.44454247 -7.3925133 -0.59934413 0.15204047 -8.64849 4.532616 -1.4148949 1.9162838 -4.1275434 3.2253716 9.375099 6.298288 5.8432245 5.892719 2.1045928 -3.923794 -1.4198543 2.2911627 1.2791502 -6.2535067 0.8388125 -9.598071 -0.06218814 9.80726 2.9673257 0.49018213 4.5395646 -0.4531207 4.4252477 -9.901778 7.4174466 0.75598085 -6.965348 0.7178466 -3.7816486 3.2052193 -6.769857 7.2115746 2.8647304 5.084757 -5.3134727 0.15490484 2.411492 10.426786 2.033824 -3.1110005 -3.3664155 -0.6189936 10.887162 -5.1686897 3.4368749 1.8394562 6.3889256 -2.3550053 -1.6787256 3.194145 -1.9667159 0.9723616 -2.0394835 3.5606792 6.8202906 -0.047723934 -6.6278296 -3.8385625 -5.1942997 5.5130706 -3.9495773 3.7268608 3.8415709 5.7337456 -6.4462714 -1.534127 -12.047104 -5.5196366 0.17832033 0.095871836 -9.268665 7.871651 6.7612715 10.803371 14.224867 -0.09311431 2.0035956 3.0552616 8.88713 -17.422094 10.618777 13.224403 -5.823109 6.894782 10.073301 -4.7627287 -5.04956 1.8975413 8.92886 -7.1657724 2.4638803 -0.8019823 13.868958 2.401987 -1.8838764 0.7972435 4.3869286 7.200211 9.734262 -15.884435 -4.018883 8.129846 -6.3076024 -2.3705037 -1.611351 -2.9613626 -11.410929 3.9783366 -0.104970016 -1.8236909 -0.37710488 10.28771 13.714306 -1.9998218 -10.450236 8.824738 0.9437664 -6.520718 9.820054 0.7675556 4.4441495 9.224054 -2.5213056 5.2125807 -2.339634 12.834504 -1.9623204 2.1169493 -3.8950412 3.1434073 13.933519 5.035084 -5.50731 -8.435397 2.047362 2.4770343 -10.551868 -0.5138674 6.447075 3.492517 -6.133528 -2.0266416 4.4819427 7.982976 4.730355 12.931038 1.3463342 -4.192732 4.105365 6.588825 7.765896 2.714167 6.318162 1.0839106 2.4204018 2.7940054 1.6379972 -0.2264444 4.562764 -4.6913047 0.86695254 -6.7000685 6.482026 -3.1333005 -0.3023258 2.4748573 7.37401 -7.3922796 3.4899216 -2.728066 0.72346723 -6.939925 6.0791287 -3.9232254 -2.4873993 8.035895 -4.0072246 3.9662793 -15.401178 4.0427203 -8.506133 0.14476475 -4.8262367 7.872691 3.3106754 2.788474 0.7990373 -4.7160997 5.692217 -5.165571 6.32931 -4.9199033 -8.204923 -9.556194 -3.952607 -2.820862 2.2914565 -6.543057 3.5879874 7.303569 -5.3717084 -0.43299854 -5.167949 9.784391 8.877746 3.4558706 0.44040197 4.6990542 3.0870125 -6.8669376 10.560692 0.14314601 -9.584185 -5.040495 6.5790997 -6.1187663 -3.8430872 -4.777584 2.4569774 4.9168873 10.4892025 -2.2854738 9.17436 -3.3934124 -3.3652942 -3.2107692 -0.60333586 2.1181347 1.3033904 13.374753 0.9011216 3.6639936 6.9827166 -3.9775207 -8.034855 7.509488 -3.4455347 4.877201 9.976153 6.532479 -0.84721726 -1.7534599 8.735287 7.789345 6.629138 3.4381034 5.5076227 -3.9343708 0.33761597 -2.603439 -0.71281034 2.728757 3.9246416 1.4868286	Resolvin T2(1-) is a docosanoid anion that is the conjugate base of resolvin T2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T2.
7213	-0.94763935 2.138906 -1.007537 -1.4345173 0.462149 -3.903079 -2.2069938 1.7870433 -2.1734347 1.4018596 4.2995415 -3.5632427 1.9068041 5.2918267 3.1921072 -0.5765289 2.910776 0.7886038 -5.849215 2.1947255 -1.877872 -2.9605496 0.22670111 -3.262971 0.19499564 -0.6254964 0.4906294 4.1418943 -1.6523805 -1.2295891 -0.6090436 -1.1096756 1.6617498 1.6467015 1.2332301 2.9700274 1.7401515 0.8843045 0.1577377 -0.18210128 -1.2540784 -0.34579366 0.50182915 -2.4612575 -0.08006719 0.38429072 4.3697224 -1.8465775 0.37876523 2.6133945 3.0832329 0.33535844 1.4089195 1.2157972 -1.3088671 1.0439441 -4.064031 -1.948573 -1.4126934 -0.12174107 -1.6655494 -0.39812058 -0.31831637 0.55625916 -0.88542163 0.3183961 0.3190525 0.6665206 -0.67286557 0.40222734 2.1400657 0.7159562 -0.19862676 0.57813734 -1.2657963 -1.8383833 -3.4825144 4.1342225 3.7957695 3.619594 0.8321386 -2.4037433 0.12043574 -0.40163675 -0.3405357 -1.0076652 -0.6001365 -1.5582947 3.642688 -1.5746787 -0.6259265 -2.6284943 0.19088008 0.20162344 0.43526167 0.4475327 0.5179437 0.17669323 -3.6009278 -0.2941701 0.4483567 -3.0873053 -3.5937674 -1.3632901 1.6760408 0.48534262 -0.706605 -1.7482609 1.9133133 -1.3937694 -2.504432 -1.7274292 -1.6719986 -1.1576642 2.6297522 -1.83269 1.1807163 -0.072264105 0.5747242 3.485625 1.6412864 0.05230295 -2.1046548 -1.4592396 3.7643678 -3.6733918 2.2313948 2.746377 -1.2573988 0.10546628 1.2530496 0.24578857 -3.695537 -1.147114 3.5168746 2.5418036 -0.74514264 -2.8287048 2.1522803 3.078959 -0.89360094 -0.22727424 -0.45355278 2.3450372 4.588301 -3.4107099 -0.91317695 0.6276019 -2.978195 0.121604435 4.3515773 -1.8618771 -6.6814504 0.776664 -1.1342722 1.0558258 2.2602804 -0.059057593 0.14157495 -3.3484359 -1.2830422 1.1866596 -0.18263432 -1.362681 3.761662 -0.94474787 4.6206274 1.9466501 -0.7659772 -2.736942 -0.51135826 1.5489496 2.8867383 -1.2661415 0.839213 -0.53692997 1.8013338 -0.49346936 -1.8820893 1.1402742 2.811148 -1.491394 -4.4296 -1.7005256 1.6722227 -1.5297003 -3.0348213 0.28607565 -0.9284042 0.45145625 3.1263142 0.088705294 0.85091937 0.089102745 -3.0344198 0.33969265 1.9951482 -1.4839962 -0.5602319 -0.6868802 0.7396023 -4.2508206 1.3582335 0.95115215 -0.094327435 0.3848006 -0.121633045 -0.96253765 3.5118406 1.1723118 -0.25055718 3.346382 0.8751434 -0.6835605 1.615527 -0.901508 0.066737235 0.94221914 0.07391831 -2.232549 0.58565706 -2.3194666 -3.038287 -0.47953722 -2.2426963 0.095907815 2.3037968 -1.2142222 0.01212582 -2.1398287 1.4226712 3.784988 1.4382837 -0.87442887 -1.4579246 -0.61441433 -1.8774341 -0.12322562 0.07394755 -1.4480853 -0.33183226 -2.2648087 -1.1784455 -0.2697301 1.1588056 -0.3110475 0.03764057 0.44375482 -1.0573336 2.1018124 0.7308558 3.4840949 1.2267805 0.5610383 -1.61815 -1.5236709 1.6073707 -2.760474 0.16465043 -2.1957815 -0.07488623 -2.9079216 -2.8631794 0.3926725 -4.2268767 -0.0036193356 1.0585377 0.92858124 1.0654551 2.4973488 1.1179664 -1.1575165 -0.03419718 4.6390696 2.985943 -1.2347338 2.3740826 3.1404452 1.136244 -0.3941633 -4.7020946 -2.626104 -2.8428888 3.0137832 2.739052 -2.1932285 1.9731251 -0.2651686 3.0900397 1.2816162 0.31354702 0.5550709 2.5833764 -0.21670201 0.5583703 -1.0087384 1.1395713 -1.0642662 1.4185824 0.89577943	2,4-dihydroxybenzaldehyde is a dihydroxybenzaldehyde that is resorcinol which has been substituted by a formyl group para to one of the hydroxy groups.
93	-0.41210634 1.5027745 -0.5905584 -2.1282218 -1.2388804 -3.9094582 0.41868344 2.5104864 -0.7579537 1.1789273 0.4415109 -3.1456616 0.33819404 -1.6215789 -0.668815 -2.1855285 2.010368 0.092001766 -3.8069723 2.048915 -1.3976578 -3.8861327 -1.0055331 -4.422415 -0.44715595 1.4678553 1.6322914 2.8775344 -2.0312626 -4.044021 -1.9370153 -2.2102644 1.437399 3.6471143 0.7387487 3.3127866 -0.37834138 4.767304 0.68645024 4.76033 -2.3795578 0.8331936 0.45890078 -0.7705326 -4.6285214 1.0382916 -0.16452116 0.82517195 -1.4341401 2.4334202 2.2561812 1.1687431 1.6304451 3.6599865 1.5998404 0.19370538 0.20954713 -0.5365736 0.7108717 -1.0343187 0.49020168 -3.1385217 1.3342338 2.91478 -2.2633393 0.55764323 1.5836481 0.8511119 2.2513814 0.15707508 2.4516976 2.724949 -2.6120424 0.5541171 -1.0301793 -2.0326455 -3.0662704 0.73215324 1.0439179 1.8835077 -1.7252114 -3.7417452 -0.9723548 2.4042125 1.795764 -1.5183837 -1.7516 2.4779372 1.9621884 -1.2546661 -0.66133374 1.9039767 1.4616628 2.7272177 -0.29103118 0.20354949 1.1025563 -1.8311433 -0.98574317 -0.59148014 0.97326976 -0.72773325 -2.9855137 -2.6720042 -2.493767 0.2224592 -2.1281219 -1.1267724 0.46625927 2.574964 -1.0758629 0.017973814 -3.7567248 -0.5387198 -0.39751428 -0.2698454 1.3067386 2.4203262 -0.2237705 3.1861699 1.8121777 0.15941796 -1.8654394 -1.8255259 0.5546313 -2.9484854 3.5437279 3.4230013 -1.1771828 1.4729813 2.888184 -0.5903766 -2.9121082 1.8595047 3.3854508 0.20386492 0.005476013 0.6519562 7.8717313 1.6092268 -1.0781308 0.12006068 -0.53443587 3.4649682 4.043764 -6.177213 -2.3029275 2.6322246 -1.8457313 1.4581176 0.9300174 -0.49565512 -4.0413013 0.28773755 -0.29576635 1.2091978 4.219604 2.9953022 5.417717 -1.5521846 -6.5512624 1.0085623 -0.936778 -2.3485703 0.7824147 -2.8848789 4.740687 2.745375 -3.25254 1.6112418 0.9171065 1.8989568 2.4566917 1.1138351 -0.45046306 0.11753071 5.8302617 3.4270904 -2.5495133 -3.0082662 2.6506014 -1.9105728 -4.1632266 1.5167984 3.403149 1.9355836 -3.4473798 0.59455746 0.28331724 2.4193296 4.202882 3.631812 1.4007434 -1.1199529 -1.7664659 0.5878273 3.499879 2.5570357 1.3457587 -1.3125656 -4.7368236 -0.16322729 1.205058 3.1027293 -1.1176887 -1.8589399 1.5015218 1.0231683 1.4498188 2.0542128 0.3519134 0.9644506 0.9840105 -2.9300547 3.7867293 -0.9483957 -3.8258162 -3.0548527 3.613136 -0.12116714 -0.8057811 4.3864517 -3.7242625 3.7373397 -4.9919457 1.1484256 -1.0201135 3.7368357 -2.756558 0.8212437 1.2352332 0.72831583 -3.2110808 -2.2815208 0.1955292 0.94159436 3.4124327 -0.21262866 -3.1025403 -0.8782398 0.59100604 0.47706243 -1.5271167 0.52340746 0.9878634 -3.0714326 0.3380087 0.0969969 -2.3979192 0.13488117 4.559072 0.672968 -2.415085 0.16396329 -0.53330725 -0.7594659 4.123691 -1.4021562 -0.9438325 -2.50039 0.99214906 -4.734073 -0.027592849 -0.60219795 -0.23550433 0.8995825 1.4771404 -1.5633787 1.5272074 -2.9080765 -1.8857777 1.0716531 3.9651024 3.420353 1.258131 2.2798743 -2.320324 -1.3195785 -1.9134312 -0.93100476 -3.3409376 1.7426051 2.012663 -1.5996248 1.5134242 -0.6810144 0.9892643 -0.6205474 3.0812714 -0.34349716 5.227345 -1.3838253 2.4428594 -1.2412516 -0.13301396 -3.4864264 1.6999915 -0.4910821 3.8361826 3.1203184	3-oxoadipic acid is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has a role as a bacterial xenobiotic metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-oxoadipate(2-).
65123	-2.4168336 4.7488713 -1.8584261 -1.48931 1.1558424 -6.508527 -5.268312 2.4395032 -2.914646 0.13635382 3.3127112 -3.7002275 0.08930143 5.8915935 3.8459718 -2.203092 1.1276953 2.3680844 -6.4809413 2.4047678 -2.3495336 -2.0763323 -0.9847362 -2.6370366 0.8786193 -0.14421663 -2.6393456 5.778431 0.23290852 -4.1598353 -0.20521383 -2.8792822 3.5835094 1.772589 0.08520137 3.4331493 2.1617548 1.0723325 -0.5629741 -1.9539185 -2.715024 2.0956953 3.0006044 -3.6530745 -0.89731777 -3.891853 5.918567 -2.807804 -0.017177895 1.3110187 5.0563745 -0.63020706 3.241379 2.5792952 -2.0494514 -0.041373055 -4.863632 -4.210324 -3.1301248 0.23232874 0.11800075 0.4904418 -2.0512154 0.88396764 -0.40847337 1.4490674 -0.03789401 0.068641305 -2.4281409 2.946121 0.5295868 0.02084282 1.1346452 0.76057446 -0.16568339 -2.213757 -4.060743 6.3001976 5.272472 4.924666 2.5287502 -2.6656508 2.550626 0.29253846 -2.0355918 -1.8711526 1.7893337 -5.073796 6.824567 -1.6533732 -0.92239034 -5.5791616 -0.27939785 -0.07267718 0.3446399 1.2614053 -0.3070539 0.59197015 -4.999782 -1.0505996 -2.601224 -4.206378 -4.4841776 -1.8563645 3.194064 2.3522434 0.3236792 -3.417394 2.7264235 0.2801179 -1.375793 -3.2997324 -2.5770369 -1.8844428 5.654349 -2.5723715 2.3575861 -0.007887267 1.7769268 5.060846 0.73156387 0.11435518 -3.6405573 0.11694275 7.551738 -6.2251463 3.5737362 4.0009866 -0.49189436 0.4402775 2.9003394 0.27943227 -6.244876 0.87794495 5.5915437 4.9643526 -1.7256811 -4.820438 -1.2876438 4.2762494 -0.16533117 -0.06753245 0.058358487 3.6350713 7.3442397 -3.8592143 -1.0572145 0.72148067 -5.4411106 -0.42091465 7.624247 -4.938682 -10.91761 2.1002257 -1.4852405 -0.37084275 2.6239161 -2.3561573 -1.278879 -6.3005733 0.117641866 0.36053866 -2.253702 -3.2566743 4.7375855 -0.57625794 8.848169 2.9175525 -2.6192837 -4.7227716 -1.1287148 0.12600441 5.4559126 -2.1909614 2.0959876 -2.8217933 3.4957967 -0.11144361 -4.1688485 2.0400364 3.8440387 -0.2553025 -6.488749 -2.7540817 1.8968368 0.5909537 -6.538451 2.4685807 -0.51528 -0.23736642 4.6849647 -2.9825125 -0.444693 -0.798399 -4.7498984 -2.874123 4.665113 -1.600542 -0.84189117 0.547182 1.0805887 -8.944093 1.0593678 3.1900954 2.1134152 0.226986 -0.14606464 -3.6730373 4.6349206 0.86314833 0.07239069 5.4468036 2.2582767 -1.1795715 3.6386406 1.1938784 -0.670954 2.2995074 -1.5456417 -2.3576453 3.6792603 -7.242901 -4.823888 -2.8562527 -4.7679296 -0.7618468 4.86259 -4.027002 2.2968092 -1.7724642 2.874585 6.003705 5.5827007 -0.7838076 -1.4304538 -1.1846205 -2.993301 1.175179 -1.1340067 -2.7297816 -0.9073898 -5.9359746 -6.247806 0.98198545 -0.13100456 -2.9332604 3.4313495 -0.49992153 -4.9765477 0.6202316 2.3582978 7.2708535 3.7937713 -0.317596 -2.7980971 -0.06955952 3.8253663 -2.4037576 -1.1098994 -6.964937 -0.7939362 -3.4242082 -4.2611256 1.5971991 -5.6558657 -1.5271835 -1.8162265 1.2154992 -0.0026915167 3.7406764 2.1715467 -3.1850708 1.4727384 7.4558887 7.559292 -3.2455335 3.0529332 5.130958 -0.24426074 -1.0435468 -8.320705 -5.7867136 -4.0961394 7.95301 3.1678286 -2.831941 1.7438086 -0.76844555 5.982372 0.7627697 0.025130495 1.9894884 5.2187157 -2.3660815 3.346868 -3.1724386 2.5449018 -0.4110704 1.0974343 4.7110343	Depsidone is the simplest member of the class of depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is a member of depsidones and an organic heterotricyclic compound.
70910	-0.35367683 2.3856988 -1.1917057 -6.1073537 0.01863207 -5.7582803 -0.6906836 3.6239462 -2.8195913 1.174093 2.009041 -5.714762 0.94899166 -3.2096934 -1.6137972 -3.8610036 -0.7216404 -1.5309874 -6.7507486 3.7434542 -5.9285507 -5.7499824 -2.6521149 -6.584649 -2.0585108 2.320803 4.3630853 3.1005383 -3.3195724 -6.1186457 0.3989681 -3.0418973 -0.24478115 5.231286 2.7358394 4.364419 -0.11251654 5.2510977 -0.5564314 6.9072433 -2.8562045 -0.7134691 -1.3997844 -0.98393095 -7.5354676 -0.113987915 0.18817607 1.0526639 -1.3273405 4.5767083 4.3482423 2.035735 1.3428408 3.59144 2.6943593 -1.0152831 3.9855213 0.55511343 -0.81515694 -3.9296563 -0.43973207 -3.7095408 5.9179955 4.521969 -3.1346266 2.2419162 4.03066 2.455586 -0.32075125 0.9236592 1.0898006 4.574335 -6.1719737 0.56131357 -2.7571254 -1.0376133 -3.2946477 -0.1721431 1.3871522 4.68576 -5.119025 -3.1897144 -2.792605 4.564659 3.850415 -3.6367967 -1.0442326 2.717472 4.629223 -1.0789578 -1.8843956 0.7449521 -0.24320327 3.8092813 0.0034099407 1.9594779 0.9641669 -0.81797504 -2.343059 1.6101711 2.615641 1.3384552 -2.772578 -1.948818 -0.2869094 -2.0380082 -2.8289013 -0.27903467 -1.5290519 3.406707 -3.9456172 -2.7560098 -4.954219 0.2826868 0.9514644 -1.5196296 1.7202168 3.6948273 -0.20515028 4.8351088 2.2478223 -0.2497805 -3.117166 0.23449329 1.0958405 -5.094861 6.127645 5.899595 -0.89553225 1.9823436 7.703287 -0.09531045 -3.5988379 3.927741 4.231633 -2.0465856 -1.641983 0.545363 10.043556 0.5395228 -1.2089761 -2.2659662 0.26144248 4.33845 5.600211 -8.44432 -1.9925787 4.1453295 -4.564613 -0.13965636 1.9222877 -1.8139938 -3.9091458 3.092442 -0.56898946 -0.6326356 5.003695 4.2742553 4.6727057 -2.7272794 -6.59448 0.18689103 -2.661939 -4.6558833 1.760794 -4.834841 7.039041 2.8673358 -3.9245136 -0.24958858 -2.5428133 3.4982247 2.377664 1.433948 -0.61172837 -2.2662566 7.556761 6.4249024 -7.305926 -8.201034 4.78667 -1.2463624 -3.632304 2.4412944 4.8624935 3.175041 -2.4052193 0.80592936 2.068006 4.8956847 4.74289 4.759125 1.1708196 -3.3597107 -1.5820916 0.2610861 3.1539109 3.2653117 1.7550298 -1.5043547 -3.8941052 -1.6338661 1.2637746 3.9937909 -1.9008718 -1.6411737 3.4868577 1.9632568 3.2871983 2.6889303 1.7031662 0.038728535 -0.21571822 -1.4939123 1.7523047 1.9270018 -5.100021 -1.0040088 2.3157647 0.5338737 -0.58942866 3.842787 -3.3646824 2.9164324 -6.3817554 1.0948858 -1.7731054 3.5063474 -5.5960617 3.158158 -0.29149994 2.4428945 -6.0958586 -3.8877213 2.9972963 1.3802308 3.185442 -0.35485172 -0.94770885 -0.46858543 1.6546729 1.923592 0.1821211 -0.16992733 2.0634303 -2.5613892 -0.85715055 -1.1427296 -3.4949389 1.0688063 6.494781 2.02542 -1.1913345 1.7535563 -3.0900655 -0.62597084 5.317876 -2.0700257 1.0334113 -0.45208704 1.4558138 -5.3837214 -1.3650043 0.076102905 1.2432798 1.3928326 2.942895 2.7489545 4.362039 -2.6378608 -1.7557968 -0.42433617 2.5506015 3.289696 4.914162 -1.7851552 -1.3399808 0.56022084 -1.6049657 -1.3403583 -5.2713895 1.146391 0.47326952 1.3767744 5.534075 -0.6120371 0.0081928745 1.7588232 3.7994158 -2.0704508 8.532209 -1.8934385 4.787454 -2.56569 -2.1388493 -7.122337 1.0112908 1.3538352 3.4403012 3.3335083	Leu-Gly-Gly is a tripeptide composed of one L-leucine and two glycine residues joined in sequence. It has a role as a metabolite.
5288499	-1.7353462 4.6631517 -0.008564161 -0.21403748 0.4691896 -22.63084 -1.4830668 4.938746 9.724664 6.9965873 6.727699 -6.4678583 -8.31896 7.205771 9.341253 -8.940834 -0.4209113 -6.5639067 -22.10944 12.512607 -13.655384 -14.623648 -8.702166 -6.7699943 -6.120336 -0.35556227 2.8645663 7.113053 -6.5367117 -4.8396335 -3.3157668 -5.3136744 -0.019295633 11.329012 10.84605 3.3358812 -5.1041737 11.161965 -1.3569479 -0.95246416 -8.010099 3.6206014 3.26212 5.069392 -4.3203464 -0.8868284 5.84214 -1.9672875 -7.276229 17.250828 10.555502 0.42752495 14.302439 7.582403 8.727124 4.189005 -8.56068 6.305872 -6.8901134 -2.8525956 8.2624035 -5.768388 -3.4398594 1.8928083 -9.8846 1.6816398 6.532194 6.0793924 2.1327121 -4.503287 4.38613 -1.6112771 -6.4209514 0.9288 -4.2424755 -9.575294 -17.842346 12.5792675 7.26768 9.864375 -4.029224 -8.963992 -4.6512623 3.096364 3.078724 -3.9954164 -1.1537715 6.465968 9.598282 -0.100142494 -0.2285505 0.80476224 -6.8789277 5.442388 -3.8805707 -1.7347143 15.792452 -3.073123 -3.101794 0.49546713 0.13401414 -0.15380755 -15.14282 2.4321308 7.121202 1.0473832 -3.3261423 -6.5956664 2.7518806 1.9294931 -16.480684 5.043693 3.6500292 -2.7946324 13.138907 -2.6804233 -0.54825276 3.029438 6.79917 13.784485 14.526684 -0.83022386 -12.789344 -11.888356 9.975515 -14.728869 17.68464 3.9547095 -6.578925 7.360194 4.4101696 1.1297239 -7.8507876 14.379175 14.820898 3.7422352 11.639521 -7.0702057 11.05231 12.415073 -8.3713875 -1.5602491 0.82049584 1.6850462 23.339298 -3.9303763 -6.5712223 14.092901 -5.66115 -1.5486125 10.2913265 -2.5268466 -2.5381088 -4.1721997 2.2116938 4.7438097 14.594301 2.8411734 12.089151 -0.36293703 -13.721705 1.6705053 -10.393224 5.461398 6.0224676 -7.29459 20.44024 3.9805167 -15.470949 -2.5103724 11.908537 9.369209 9.941861 -0.8387852 -2.125311 2.0712395 14.308066 15.892816 0.45467362 -2.733869 -5.1723557 11.438866 -10.387929 -0.19376321 0.9773989 0.34148705 0.1827519 -1.8565582 5.803602 1.9696239 8.597697 9.347338 5.5983496 9.661921 -3.6887844 -0.7221408 7.523832 1.414905 -0.7867511 -0.23974451 -5.8552155 -12.6639805 10.492397 16.7441 5.7962627 3.1188486 -0.24860406 1.1559678 4.067762 12.516116 -4.621418 -2.1418061 -7.881702 -1.3538818 -1.1500262 4.500949 -2.1653297 -5.365295 -0.59606284 -6.3870363 -5.484339 -2.823847 -7.1928573 8.705631 -3.5554428 -13.042151 -4.202314 5.7366796 4.5052733 3.9738991 0.96312714 10.37429 3.3223028 3.2883365 -0.28468943 0.14627075 11.143438 -1.5957818 -12.364582 -6.1563606 -0.636458 -5.332659 -3.017691 -1.4022113 4.5291653 2.161955 9.435538 -6.545767 -4.7301316 -4.195353 2.0350437 6.764162 -1.8373424 4.5444922 -2.2207816 5.0977225 1.681615 -13.653358 -1.4222522 1.7322315 -1.7668324 -5.7783346 4.7256703 -0.044424593 -0.94597477 -7.7679906 2.0821717 8.403596 6.436065 4.5101542 3.4336226 -1.7017351 2.4688768 11.330575 16.523157 6.1654673 3.8972032 -5.971021 9.607112 1.736326 -5.5509195 -4.3636727 -2.181614 6.3705573 17.416561 -12.997476 1.7655346 -4.1837754 13.531619 4.4849844 13.300025 -8.122916 17.386335 -2.8696907 1.9551286 -13.291925 -3.2195654 -3.8678203 11.035033 5.6578417	Heparin disaccharide I-S(4-) is a monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is a monocarboxylic acid anion, an organic sulfamate oxoanion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a HP_dp02_0009.
25200582	-0.7078067 2.2604597 0.42539898 -2.7729144 0.09238908 -5.816134 -2.6043167 1.8665239 -3.169979 1.5855047 4.373067 -3.82935 0.8553785 1.391953 0.67517185 -1.1108936 -1.7696548 0.7406491 -3.731531 1.6966188 -4.611687 -3.262249 -1.181907 -4.5098243 0.81140876 0.78043664 0.41586933 2.5856237 -1.0363109 -2.6728137 -1.0052531 -3.7732344 1.0432466 1.6499771 0.5339417 1.8429391 0.7519769 1.2883388 0.076859035 2.4721875 -2.503362 -0.7827846 1.3019437 -1.1584642 -1.2997763 -0.078710586 3.5716114 -0.81350976 -1.7777157 2.652971 5.2372117 0.75834215 1.4422772 1.2891259 -0.664721 -0.27619538 -0.6627792 -2.307709 -2.1863225 0.6143991 -1.378909 -0.10613829 0.027687455 0.44440535 -1.0098782 1.3727598 0.40903795 -0.7290263 -0.35267293 0.8191321 1.0136914 2.596903 -0.7771891 -0.0029550567 -2.599409 -1.2383091 -3.0582318 2.065561 1.7001154 3.7877529 0.16019033 -3.342872 -0.075038135 -0.1695992 -0.023923464 -2.2706447 1.1098206 1.0430121 2.270492 1.1092117 -0.5021628 -3.033613 -1.3147715 1.1091602 -1.368002 1.4728671 0.1910602 -0.38908154 -4.6815886 -0.6523256 0.26081255 -1.5494896 -3.5266488 -2.4882286 1.7702205 -0.21018961 -0.751077 -2.4216726 0.26650262 0.2276626 -1.9073396 -3.6017613 -2.0824373 -0.09106529 4.6101446 -1.9322262 2.97212 -0.47151288 1.3431956 1.9520049 1.4826927 -0.93595153 -3.7261386 -1.7766811 3.1077163 -2.9972646 2.5500555 5.0934043 0.22045977 -0.7809278 2.8207839 0.8329759 -4.074903 0.27595055 2.5025775 1.9166812 -0.7778264 -2.7735972 2.7213626 0.124984875 -0.8237823 -0.49540567 1.1897151 3.6128533 6.3292317 -3.1960254 0.7549883 1.4794528 -2.167576 1.1229776 3.4850993 -1.197053 -6.2875485 -0.18906303 0.22451189 0.5161884 3.0857835 0.30628493 -0.15020429 -2.7834373 -1.3241893 0.3378253 -0.6949545 -2.755051 2.264895 -3.420223 5.518764 1.5817622 -2.60681 -0.86054397 -0.6005173 0.7966907 2.6579652 -0.7733204 1.9511434 -2.0021453 3.3982027 0.04027433 -2.5085244 -2.0157213 4.9313593 0.0028923228 -3.780953 -0.2900858 1.6936651 -0.5398905 -3.875108 0.8910325 0.109382495 1.7510291 4.6190424 1.642868 -0.19666545 -1.2567072 -5.072414 0.025405876 2.1770582 0.5879569 -0.15736564 -0.829531 -1.5290985 -3.6935647 1.4369637 2.1144109 0.60874784 -0.35980105 1.1140063 -0.48133567 3.5242312 2.2491238 -0.47310904 1.7963802 -0.13575648 0.8542266 2.183583 0.85538214 -2.9525156 0.8542165 0.19379586 -1.3871644 1.6101818 -2.4195244 -3.1482751 -1.066915 -5.1500144 -0.17721373 2.2618518 -1.0246022 -2.125639 0.338699 0.6872851 5.467395 -0.32669193 -1.225352 0.21113856 -0.5122024 -0.38543656 0.1286306 0.6912671 -0.08379018 1.7288342 -1.2421881 -1.6932414 -0.5335955 0.65886307 -2.518942 -0.12777762 1.3480358 -3.3185863 2.0018005 1.9775081 3.8951626 0.6337205 1.4342269 -2.3440664 0.05095586 2.1610146 -3.705866 1.2044072 -2.217552 0.05361323 -1.6723225 -1.245426 0.96856934 -2.516129 0.12971562 0.010745525 0.8837905 2.9163525 1.3811288 0.24459527 -0.13004375 0.59292495 4.827765 5.9375253 -2.3564994 2.6233063 1.950119 -1.3469816 -0.73233193 -3.345792 -3.8659718 -3.5311592 2.4791422 3.330989 -1.4097401 1.4193578 0.21341452 3.0720263 -0.09945506 3.8543549 1.1206024 3.3436852 -2.6493423 -0.13077402 -3.2931824 0.10487163 -0.56994075 2.6404552 1.5212687	D-4-hydroxyphenylglycine zwitterion is a D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a D-4-hydroxyphenylglycine.
25203300	0.16511613 0.934204 1.559407 -3.6952593 -0.5175005 -3.7181957 -0.0882701 2.5315619 -1.3963081 1.5409728 3.0712247 -2.7163823 0.60901016 -3.384785 -1.5413524 -2.6541736 -2.096304 -0.14834274 -2.2412963 1.3386295 -4.539823 -4.8216314 -3.6577806 -4.0467367 -0.6362594 2.219023 2.6183016 0.95133257 -1.3146485 -4.4525247 -0.5593853 -4.4153605 0.14325018 3.6430426 2.1677625 2.3016963 -0.28431112 3.2413282 1.0747437 4.488964 -1.777387 -2.4813793 -0.34486216 -0.045915395 -2.574393 1.3284643 0.36426243 0.9969169 -2.4518197 3.2311783 4.682637 -0.23252049 2.4165542 2.373582 2.5216355 -0.58150053 2.341025 -0.05651304 -1.1487551 -0.10133852 0.7689916 -0.9992389 2.3778596 1.9086183 -1.8313557 2.1573193 1.6847031 -0.41550416 1.2309219 0.22234261 0.6372787 2.2602453 -3.3687556 -0.2283715 -3.2011573 -0.5563903 -2.5606544 -0.9123074 -0.0046701133 3.2560804 -2.974108 -2.935087 -1.2570019 2.306988 1.8507597 -2.71245 0.61505264 2.731894 0.5981007 2.392612 -0.8883971 2.038047 -0.6195169 2.5430999 -1.815372 1.412816 1.1659626 -0.50423896 -1.4212446 -0.09789319 1.4141896 0.77889735 -2.331205 -1.8569385 -1.5184106 -0.8753108 -0.76421475 -2.2255902 -0.29984987 2.4191558 -2.1539016 -1.756764 -2.7755075 1.0713109 1.9076561 -0.927021 1.4545563 0.9557049 1.596476 1.8754857 2.874647 -0.68826056 -2.0288866 -1.4618055 0.6819924 -2.7145767 4.369506 3.9721477 0.20154431 1.0018766 3.7211235 -0.21125367 -2.9375882 2.8104591 1.0427024 -0.26484585 -0.0026474744 -0.9927192 6.544298 -0.37341025 -0.3186315 -0.697748 1.5098176 3.9113827 3.682521 -4.2840385 0.34083354 2.9780283 -1.6878667 0.96203536 -0.26129293 1.097657 -3.8047311 -0.12510467 1.2140146 -0.67816275 3.6103535 1.5473467 2.852428 -0.38809246 -4.8269567 1.0643476 -1.5291011 -3.0959039 1.6289878 -3.8545675 3.1572042 2.4874358 -4.3627906 1.3753824 0.19887467 2.4516423 0.81617165 -0.43765005 0.55838764 -1.7120861 4.5496035 3.03605 -2.5686443 -5.5362964 3.4041529 0.3951061 -1.8878288 1.8562524 1.5997449 -0.19383763 -2.6396098 1.1335686 0.9133779 2.9237168 3.678204 4.74447 -0.6536047 -1.2945315 -3.117979 0.45252547 0.52293414 1.790765 1.3750952 -0.4108686 -3.6370974 -0.20118694 1.6333117 3.072742 -1.5458798 -1.4878212 1.9046966 1.5930139 1.4379269 2.6032753 -0.7195389 -0.09145717 -0.15455867 -0.7409518 1.6321626 0.5748961 -3.8687813 -0.91604066 1.4845169 0.5170176 0.8131046 2.487284 -2.2176037 0.9398134 -4.6936917 -0.18388353 0.08619748 0.77592903 -3.0414615 2.5844553 -1.4021235 2.2866359 -3.6986 -1.862549 2.7913227 0.13425082 2.1001449 -0.7071691 0.18184236 0.88358414 2.4942079 1.288696 -0.17198911 -1.6577839 1.1614547 -2.2489266 -0.75293165 1.1309162 -2.966093 1.9914598 3.0672247 1.5308441 0.5511209 1.8097367 -1.52917 -0.24380454 3.0700953 -3.7554476 1.4151007 -1.1511886 1.2174239 -2.2520611 0.24477874 -0.92413056 0.9915577 1.4656191 1.5366077 0.84713364 4.901592 -1.1666741 -1.0857323 0.38405627 2.87166 2.9228368 3.3635538 -1.1038069 0.99101025 0.4246791 -1.4640187 -0.97171706 -2.7235034 -0.09528059 -1.8144106 -0.474003 4.0762835 -0.2725807 -0.0800594 0.8937237 2.5133998 -0.37180263 6.7982693 0.68241096 2.418528 -2.1970124 -0.8081177 -3.955863 -0.31730148 0.52686334 3.3481114 1.7664847	N(5)-methyl-L-glutamine zwitterion is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-methyl-L-glutamine.
23421209	2.162295 9.888455 2.3076096 -2.2007823 3.439218 -14.251661 -5.804351 7.23102 7.176012 5.741255 5.915713 -9.39318 -4.9513283 9.63958 4.4482493 -2.818407 1.9969063 -2.5465703 -17.089754 6.0112133 -8.985456 -6.67637 -12.333867 -3.4020343 -7.6036606 0.59211713 -2.6103017 5.482948 0.10382196 -6.82273 2.223681 1.3963685 2.339533 3.2017233 11.231096 0.13730185 0.74307585 7.0214124 2.9841244 -3.5173564 -7.4622154 0.99254596 -2.5029721 -2.2043986 -5.3053637 0.503855 2.8923807 1.1730585 0.008242805 5.493984 8.792943 -3.3929858 6.302661 4.0427465 7.2401853 -2.4891257 -0.93537545 -2.086239 -5.901054 -5.331814 1.3876386 -4.1300178 2.8135188 2.6453142 -3.3234649 0.08708562 1.7057647 1.8911492 0.52885264 0.7011645 -0.071780175 1.1244204 -7.625146 1.0578955 -1.8209283 0.6913921 -8.998632 6.791832 2.5102923 3.0335028 -1.8176204 -5.2144275 0.69824094 3.4102304 -0.23472106 0.64119893 8.660144 2.7640226 5.823368 -5.782106 -1.915063 -3.0997028 1.553061 -2.4320567 -3.3993428 -1.0327157 5.651992 -0.075207144 0.06427873 -1.2483867 3.1455603 1.0164076 -7.879437 0.33866784 3.106895 -1.3999579 3.406537 -0.4783072 3.2752752 6.7666693 -7.116673 0.0780083 -1.2778729 -3.1551747 11.695632 -2.4489837 -0.32041785 0.4954747 10.54405 5.8221555 10.122738 -1.5959349 -15.463321 0.22552377 7.2561555 -9.043372 14.957906 5.700289 -2.6281428 7.2223825 2.4112318 2.462861 -8.555216 9.834582 15.052624 3.3043363 5.2919555 -2.9515855 10.868536 9.444858 0.6728076 -2.2184935 3.7452757 6.702505 12.788447 -5.9621162 -3.3366008 13.359805 -11.584147 1.1105542 9.55527 0.6634884 -13.2883215 -1.2831981 -1.9590945 2.5543468 11.293806 8.250265 9.960255 -4.3677287 -4.0606346 0.166776 -10.858811 -3.7844756 3.0070772 -7.7889895 17.961998 4.0349607 -5.0738487 -1.2546924 3.7511194 0.90399265 8.758281 -6.12082 2.2040102 -2.0737104 5.3024454 0.75295603 5.38461 1.5258334 -2.850866 0.7930839 -1.2521269 -4.941212 6.3899937 -3.1947887 -0.38659132 -2.8883939 0.39917713 -3.6409612 9.865138 1.6188519 -0.28211227 0.43931502 -5.016525 1.796624 -2.0863464 -4.3884315 -1.8104175 -1.3577685 0.6848671 -4.3320327 5.853561 8.854598 3.527004 2.9050655 1.0722562 -4.235508 6.810942 7.303087 1.2204278 2.7571025 -1.304754 6.130555 -1.8323439 6.773851 3.0027943 5.1644964 2.5094156 -2.82717 -1.3829875 -13.24798 -3.951058 2.8774445 -5.014894 -7.7206187 -0.8362273 -4.252479 3.1443202 -4.1224914 -2.0157888 5.8873177 0.5571687 0.016369164 -0.9345642 0.8022895 8.151627 -1.6821171 -1.6680593 -2.824183 1.5299641 -4.9840446 -3.7652168 -1.3948947 6.1946206 0.28108007 0.85731924 -2.864552 -0.52575797 -3.315846 4.5907135 3.8040993 3.1534808 -0.18100233 1.5767971 6.1576395 -1.3093772 -11.903025 -3.5944974 -2.3405023 -3.9940615 -2.6335096 0.9816971 2.6590528 0.66142786 -3.0399237 0.3524052 2.5667796 1.0488485 0.650085 1.0592711 4.764928 5.172865 -1.6159177 13.1838455 2.1005476 3.820805 -5.835892 -0.39729956 3.629161 3.359052 -5.312904 -1.5075904 -0.2707051 4.1748314 -8.302533 -0.9997978 -5.7420087 2.3924065 -3.4971743 4.779525 0.22216338 7.4484243 -3.8139133 1.8645474 -6.6279416 -2.472071 2.4769118 0.5849008 2.2325482	Adenosine 2'-phosphate(2-) is an organophosphate oxoanion obtained by removal of two protons from the phosphate group of adenosine 2'-phosphate; major species at pH 7.3. It is a conjugate base of an adenosine 2'-phosphate.
5281847	0.72713244 4.6563687 -4.6481857 -5.8776493 -3.380174 -10.44988 -6.8936462 4.357293 -1.0174222 4.2603745 13.993211 -12.301745 3.8245087 15.688501 10.798803 -3.3839605 13.180304 -0.28584087 -19.396519 4.3450975 -4.420082 -13.463644 0.9335855 -8.467754 1.0783011 -2.173496 4.0299463 18.76085 -4.4885907 -6.4890504 -1.8214227 -4.217666 5.5128803 6.4288716 4.8237357 8.534193 4.168161 4.064787 2.3824613 -1.3224488 -0.54903066 1.3956826 1.3846521 -16.38099 0.5228089 -2.1439219 9.593031 -6.7644973 2.9798524 8.754088 9.866386 -0.70977193 6.762897 8.884038 -2.3629444 5.064526 -10.5646105 -5.2784863 -4.7428913 -3.2529008 2.0032527 -5.119092 -2.3750994 5.3763986 -2.666644 -0.28272676 3.629932 6.6318483 -1.0941525 5.451952 3.5792801 -3.4088109 -8.706171 -0.8313878 -3.0697513 -7.599458 -8.960521 13.586497 13.519277 13.150611 1.2332382 -7.7932587 -1.8391912 3.2819784 0.77972126 -4.3858914 -2.3528423 -6.5684595 12.792028 -3.3666809 -1.4212086 -6.943011 1.7360439 -0.5567382 2.0400262 5.5850787 2.7467475 2.7380397 -10.889898 -2.489844 2.124625 -14.642291 -12.7800455 -4.3980045 4.9363046 3.9833925 -0.027679473 -6.4699497 3.2414472 -3.8697069 -6.0245476 -1.7827063 -7.894878 -4.034521 8.344904 -6.0977383 2.4794075 -0.88578635 3.144054 14.305416 6.48638 -0.6449438 -4.892296 -4.1603413 13.096113 -12.81942 10.718644 5.4076085 -6.591458 6.5602636 6.9164515 0.8142082 -15.951479 2.9605777 14.8742285 6.9358974 -3.661625 -5.1641774 9.438537 13.639853 -5.743994 -3.1501975 -4.7073283 8.95964 12.632801 -14.70573 -4.6980433 0.9511026 -10.183323 -1.0221338 8.722663 -6.164518 -25.130459 4.8838997 -3.5802245 0.22648385 7.8127837 3.8805804 2.7296846 -11.782689 -6.9353046 3.7757738 -0.08017213 -7.9805946 10.169256 -4.100092 17.109613 11.378885 -7.5164456 -8.453988 -1.800831 7.706388 9.107603 -0.40546978 -0.41618827 -2.6675165 7.0635877 2.7547936 -7.417646 2.3515975 8.630753 -3.610021 -14.52156 -6.628327 6.095414 -4.0745173 -15.057909 7.2184896 -0.65890414 3.7359192 9.625742 2.8678288 1.3292277 -1.511728 -5.2589893 -1.097499 9.765073 -4.778876 0.3811019 -0.7233173 0.92500883 -12.101752 3.984161 6.7925363 -3.640022 -2.0216324 4.037461 -5.0635433 10.274688 2.6427732 -4.627405 11.993324 2.5030782 -4.306309 7.1656528 -1.2976824 -1.7645383 4.146868 0.76477945 -3.6093514 3.7200155 -8.072135 -10.636114 0.8451288 -9.698142 -0.1858738 10.132087 -3.5067914 4.565273 -4.3067603 8.867424 13.675372 2.48956 -4.784869 -3.2947922 0.0796009 -3.6770453 -3.3914125 -1.4641327 -8.57535 -0.14873523 -5.2011337 -7.03457 -0.34286293 0.5912667 -1.5821565 2.917329 2.108435 -4.453904 2.6486173 1.7870828 9.617534 3.644958 -0.034729764 -5.4556885 -2.6847188 7.2464232 -7.90679 2.895682 -8.899832 -0.57037973 -10.587464 -8.449306 4.440709 -10.862796 3.0831668 2.1588037 3.3575978 2.797069 4.650396 7.168209 -4.3292866 2.7830682 16.983358 9.302278 -4.9191556 6.1727805 13.222036 2.4689221 -2.88331 -17.626156 -5.1772394 -9.375669 9.541362 8.164012 -7.1570253 3.9913764 1.9385341 9.955727 1.8725607 4.3285832 2.4778419 10.414815 -1.9770352 -0.02983956 -9.745704 6.1975646 -0.7460518 4.055547 5.436113	Rottlerin is a chromenol that is 2,2-dimethyl-2H-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1E)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from Mallotus philippensis. It has a role as an antineoplastic agent, an apoptosis inducer, a metabolite, a K-ATP channel agonist, an antihypertensive agent and an anti-allergic agent. It is an enone, a chromenol, a benzenetriol, a methyl ketone and an aromatic ketone.
390408	-5.1521 7.5067844 -6.9231157 -5.8349 4.309203 -10.688927 -14.245966 4.391454 -4.664826 1.1666739 10.442327 -8.797068 0.39331082 6.9586854 6.212131 -2.4512477 3.1835732 0.23432441 -19.332857 8.718341 -12.5258465 -9.861175 0.32332787 -9.747026 2.160921 1.1638595 -0.1208584 10.263623 -2.7591918 -9.253625 -4.326964 -5.852642 8.951643 11.421925 -0.8154815 12.2366495 2.9555855 6.080153 2.1571076 -0.9933722 -5.7031975 -1.0976651 5.2607303 -7.9626045 -4.4963164 -5.294884 13.373832 -10.204645 -4.4577155 9.454019 10.174506 2.902315 13.121567 6.126448 1.3648653 4.134557 -7.7723603 -3.8292162 -9.329098 -2.2211728 2.8886657 2.741317 0.6999947 2.2790864 -5.709865 4.9328055 3.9952433 7.036028 -3.480534 5.0949845 4.495595 6.555476 -2.7043266 -0.81888944 -4.8742037 -2.4440825 -4.9844565 9.336528 15.010833 14.774417 2.4257796 -7.881282 -0.4485711 1.4050088 -0.03716542 -3.8963437 -2.337196 1.1295732 14.444574 -2.4259083 -1.5515559 -8.943945 -1.155711 5.729817 1.2351819 4.6040583 0.24076891 -0.10457091 -12.797518 2.3136063 -2.0695865 -3.9971628 -13.652492 -2.841405 6.904137 -0.6210511 -1.6424813 -6.4263563 1.1802304 5.883689 -10.4922695 -8.293222 -4.760183 -4.954854 7.5138745 -4.5812893 6.6112814 5.3826175 -2.495161 11.0351 5.7973423 -9.119397 -8.110645 -5.3094816 12.246664 -7.484944 11.468711 5.9120154 -1.4735174 4.9201174 9.940046 -1.5489335 -12.74876 9.5366125 12.237682 5.231352 -1.8922275 -7.415317 5.6892242 8.371404 -1.2303135 -3.2842958 -0.1252452 2.6885955 13.376157 -12.923405 -6.992013 6.708957 -11.482032 -1.6257764 14.420016 -8.670998 -12.334898 1.3619174 -0.67112094 -2.2419753 11.482461 -1.7177111 -2.696063 -9.204477 -2.282923 -3.167506 -12.593773 -2.0215237 9.431537 -8.9776125 17.865812 7.1900306 -10.451406 -5.8431177 -2.7224836 -1.5395325 13.198187 -3.9490697 6.5540404 -7.0205355 7.904854 -1.6145104 -8.402484 0.51505476 10.20299 3.6970074 -7.3669777 -2.859231 7.762517 3.5905168 -12.036987 6.9994183 -2.0493643 0.36596352 14.778592 0.019070625 0.16156636 -1.4059334 -8.104868 -5.6768847 6.951465 -3.0718477 -1.908632 -3.5681295 2.2761726 -19.687008 6.3152637 5.670338 0.81848234 4.299289 -1.0224671 -2.980139 9.327735 3.387629 -7.856841 14.64954 5.595077 2.8383265 9.341237 2.2549903 -6.786339 1.5214305 -5.652375 -2.8422062 6.3032413 -14.262598 -12.67328 -2.8617744 -7.135219 -0.5697669 9.958007 -9.871338 5.5434456 -4.507144 4.4800615 16.183361 4.566419 -4.082394 -3.4923768 2.5356789 1.9432545 1.5823233 -1.3271823 2.3097498 0.48626357 -10.871908 -5.1727724 3.8201153 -5.7756686 -4.111185 11.132027 -0.52838403 -10.431831 -0.14315948 3.946484 9.417247 8.7487 -2.1096752 -10.694236 -3.385712 9.451501 -2.5560088 3.0690372 -10.688358 0.2625268 -4.3407297 -6.0326295 8.450928 -11.110221 -4.18254 -1.7838178 3.8618653 2.7575743 6.9786787 4.3895316 -5.450356 2.5637655 14.232481 18.811697 -10.933129 4.0170927 9.575813 0.5677868 -0.730557 -15.755374 -11.187194 -4.3986683 12.727344 8.139084 -1.9244536 6.5665827 -1.2272673 7.7619586 -3.5324392 4.833623 1.8762662 8.7734785 -7.366859 6.484328 -4.4551754 4.820791 6.1135426 0.655984 5.3708715	N(2)-(2,4-dichlorophenyl)-N-(7-{[(2,4-dichlorophenyl)amino]sulfonyl}-1-oxo-1,2-dihydronaphthalen-2-yl)glycinamide is a naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is a sulfonamide, a naphthalenone and a dichlorobenzene.
5459918	0.10879629 6.2443595 1.3348132 -0.5866823 2.503293 -10.258076 1.2552072 3.3519793 3.937177 2.6973515 1.4194428 -3.687991 -3.0556734 1.4796567 0.27638888 -1.633899 2.469199 -2.1623037 -12.367794 6.907158 -4.6788735 -9.090389 -7.405535 -3.4026504 -5.0439515 2.6383426 0.93866104 2.8934143 -0.69141614 -4.26168 0.2684523 -0.68342036 2.7287893 5.433822 8.138111 1.75958 -1.3930562 6.1419044 0.8797256 0.74126744 -5.688479 2.600994 -1.7710894 -0.24617112 -5.6229744 0.7581688 0.9662781 2.3592706 -1.4135463 7.087713 4.601817 -0.780621 4.291049 2.340247 7.2854056 -1.213388 -0.49697953 2.5999422 -2.9512415 -3.7707834 2.2334836 -3.344472 4.521461 4.7872114 -3.363067 1.5144107 1.9520772 1.9437449 0.6789757 -1.2556958 0.4914936 3.9783223 -7.5688024 2.4727998 0.24842866 -1.1689969 -7.746816 4.9947715 -0.348652 2.6920505 -4.5047045 -4.6435475 -3.205265 1.9808898 1.4745691 -1.2167696 5.181409 2.3828068 5.35498 -1.694861 -2.047577 0.44910812 0.51352954 2.8754444 -2.1025004 -0.5322744 6.3690634 -0.58066124 1.2833115 -0.7819445 5.532091 2.2829063 -7.0538363 -0.98383963 2.2051942 -0.9239283 0.87520456 -0.31790805 2.058754 4.938807 -5.1137652 0.38610753 -0.42750323 0.20554829 6.697543 -3.8680441 -0.8208949 1.0822171 4.009796 3.8575604 4.866332 0.55332935 -9.30324 -0.67815644 3.2052772 -8.028417 9.361057 5.558843 -3.8770895 5.8869042 2.952911 2.6153202 -6.0498414 8.763753 11.251734 0.34611028 3.8666618 -0.73088425 9.8762045 5.8180094 -0.83061 -0.29608703 0.9130939 3.4537604 10.81513 -5.70411 -3.9618747 10.703462 -7.7906904 1.9559482 6.379456 1.941068 -6.3743267 0.99473786 -1.5617263 3.7777047 10.477582 6.271679 9.535412 -3.716982 -8.563455 -0.09467149 -7.5211797 -1.3380651 2.899961 -3.7058907 14.125155 3.5441446 -5.789545 -0.69569665 3.5245976 5.3640327 5.7658362 -1.847767 -1.2874494 -0.7232056 8.678891 5.4079413 -0.64898 -1.1032029 -2.9034758 -0.032243557 -4.423973 -0.18333147 3.7475028 -0.039214715 2.7401567 -4.106067 1.1464511 -0.7203344 5.4562135 4.059835 2.1208317 0.3323773 -1.0617923 4.16392 1.6805916 1.0463943 -1.2475667 -0.4317431 -3.8111608 -3.0827854 4.6736293 6.34374 2.382517 0.40358248 -0.10228826 1.0451891 1.3152725 5.2684965 1.8876537 -0.5121596 -2.679054 -1.085218 -1.3520799 4.082594 -3.2258618 1.0367184 4.3506346 -1.4497865 -2.026935 -0.5710392 -1.3919103 4.9399047 -3.5699391 -5.0628304 -5.031605 1.0392551 -0.14328164 1.2002661 -0.5665355 2.0489469 -1.8218539 1.0038944 -1.664134 1.0005629 6.6069927 -1.1118579 -4.351155 -2.4319468 -0.2995233 -0.11619872 -0.77929485 -0.91500306 5.4746685 -0.75373936 -0.45383844 -3.42944 -0.19211829 -0.8869601 3.4135168 1.6969094 -1.9894553 1.9929419 1.6235279 4.0654593 0.5727267 -8.441451 -2.265748 0.39373404 -2.701614 -3.577595 0.504169 -0.26917154 3.2817438 -2.592233 4.667959 1.7553638 4.06645 -1.8738942 -0.49515635 2.653763 3.528357 -2.6793723 7.6505737 6.636468 -1.6602262 -6.2297344 1.7314863 2.6927764 1.5744468 -3.5176647 -0.9243252 -0.56364226 4.2795105 -5.746888 -0.29266205 -1.2324629 4.4836164 -0.88175476 4.6044016 -5.4060025 6.9969544 -1.2786936 1.6054409 -6.9018354 -2.1359982 0.5534246 3.9556947 4.279819	N(1)-(5-phospho-D-ribosyl)glycinamide is a ribose monophosphate and a N-glycosyl compound. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N(1)-(5-phospho-D-ribosyl)glycinamide(1-).
91828259	4.685023 7.427939 -3.5012057 -3.752369 -2.739382 -6.1641173 -8.540216 0.20291471 -3.6082802 2.5358253 5.4992814 -3.9266443 1.2684815 7.911778 1.0612372 -0.57973075 5.481783 0.7710813 -6.3105927 6.190674 -5.2366753 -1.8472767 -3.6908338 -5.7959685 -3.2696488 -2.0154636 -0.31267467 9.618732 -0.8737696 -2.9322283 0.1052892 0.26956084 1.9677787 4.936837 2.8948717 1.5118511 3.3791704 2.8517096 -0.4275617 -1.210767 -4.491939 2.9172537 5.860415 -2.9631891 -0.5014982 -2.8392518 7.239884 -5.877602 -1.3730336 1.170727 7.281684 -0.8989065 2.6166117 1.9480618 -2.0251176 2.2116866 -0.6025617 -2.404918 -3.5298152 -0.69737685 0.04046507 -0.90321213 -1.6398942 5.686506 -2.5711434 3.5636666 -0.005461924 -0.82554996 0.7988039 1.909139 -0.3349601 6.4444294 -2.589044 -2.0529568 -0.92917657 -4.1276464 -5.473487 7.884336 9.164302 7.045296 -0.58889884 -3.560679 -0.41951212 4.5547123 1.0874233 -6.486838 2.0274081 -3.2293828 13.964206 -3.302313 -1.9349494 -7.1314607 -3.197956 3.0208097 -2.3765666 4.4746866 0.009972185 -2.0811512 -5.5772705 0.45121223 2.0921905 -9.070344 -7.1568775 -3.6938264 2.375022 2.6659074 -4.2745843 -5.764999 -2.1952617 5.1488924 -3.123158 -3.2183967 -1.3451084 -0.26382804 6.472118 -5.604926 1.0868752 3.077697 2.5297747 6.462732 1.3746482 -1.9324882 -3.8665178 -1.0834997 7.535628 -9.959334 10.082753 6.355751 -0.036495738 4.765653 6.442069 0.38541916 -12.848289 3.6240895 10.284825 3.3150518 1.0161325 -1.4578414 3.2781215 5.864309 -4.7617693 0.9834644 -0.035353452 4.8046765 5.8233147 -8.102561 -3.724852 4.2801356 -5.0262423 2.7173886 2.2970743 -3.8629513 -8.32372 2.2085857 0.5793828 -2.4926338 4.873136 1.4552128 1.6506817 -7.054778 -3.598105 0.06255524 -6.459789 -4.1131744 -1.9960856 -6.1732397 9.81057 3.7742043 -2.2230196 -1.7416537 -3.366417 0.07575664 6.6531157 0.9272422 1.7314632 -3.560198 2.3189573 3.8758636 -5.9522552 0.59823704 6.3413177 2.758506 -6.257303 -2.1470225 5.0724974 -0.22381318 -6.5697665 3.458874 -1.3139092 2.4076016 10.07684 2.139863 3.3326652 -4.487931 -3.4825797 -3.2137985 5.608788 -0.576488 -0.68454736 1.4044106 4.4483566 -5.57456 3.6137073 3.3419921 1.9799585 3.5935156 0.50594556 -0.6233154 3.9638274 5.916992 -1.511077 4.612939 1.7681373 1.6038855 7.375669 3.0276442 -2.4609773 -0.98274237 -2.8915534 0.72970456 7.2065296 -6.1480002 -5.7404084 -3.7493696 -5.772262 -1.8524042 4.507271 -2.3352706 1.0499796 -0.34284118 3.465997 7.098035 4.2349315 -2.723717 1.4272406 3.9080763 -2.9124322 3.0860305 0.68548226 -1.439074 0.054139473 -6.5058675 -4.401046 2.5754206 -4.5774665 -2.8005915 4.4053516 4.7274847 -5.828441 0.39686382 2.6252086 6.418646 6.203051 -0.6751233 -5.0931716 1.4771812 4.9373107 -4.549806 3.7581217 -5.330016 -3.7769744 -0.9265374 -5.5140104 1.4290056 -9.727377 -2.421918 -2.5627868 -0.40529463 4.4931083 3.837327 1.1990278 -2.6709645 0.5211761 10.394091 10.687816 -7.63867 0.70123965 1.7111733 -4.583704 -4.444407 -10.952767 -6.205079 -6.4277368 5.141924 2.0567875 -5.2762 0.89142936 -1.4124044 4.1537247 0.55836666 3.8724823 0.91336757 8.867337 -3.263103 1.5397666 -9.182004 0.97145 -0.17235044 0.9311766 4.0980873	(S)-prasugrel(1+) is an organic cation resulting from the protonation of the amino group of (S)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-prasugrel. It is an enantiomer of a (R)-prasugrel(1+).
854028	0.32056022 1.7340373 -1.0887964 -2.2189755 -1.3382226 -4.0203943 -2.4458787 -0.10513741 -2.9302878 1.0881884 2.3255847 -5.5040708 0.7501834 -0.89119345 -1.8710073 -1.9915888 -1.0253898 -1.487152 -4.593729 1.7411226 -2.8366115 -2.1919024 -0.37071776 -2.1656275 -1.3384484 0.98238504 0.11887123 2.5596955 -1.1777982 -2.4954505 0.9820108 -2.3885133 -1.3621793 2.8997674 2.9956346 0.29998958 -2.2521186 1.2038196 0.49990442 2.6026425 -0.97229654 -0.30208004 -1.7151554 -1.7884142 -3.38283 -1.1638439 -1.0139052 0.89114195 -0.79519534 3.0176775 2.0145113 0.7090159 -0.47079146 1.4607775 0.43785825 0.1653049 1.4312464 -0.510903 -1.266909 -2.3076618 -1.1189275 -3.0378609 2.6046684 3.753941 -1.4021925 1.6412846 2.9213588 2.39142 -1.2225933 0.77149767 -0.23359118 2.2863088 -4.159954 -1.5392153 -1.1340234 -0.19463801 -1.1392548 1.0834502 0.46248025 3.6350381 -2.165319 0.025770303 -1.8686597 3.5862527 2.0291722 -1.9343472 0.6581824 0.3648662 3.465607 -0.30742413 -0.9656612 -0.08500133 -1.5841775 0.8662326 -0.7976829 2.4272165 -0.22534494 1.3048348 -1.4228477 0.3367793 2.0879104 0.06675656 -0.9034791 -0.599649 0.019669607 -1.5695195 0.1926791 0.5772185 -1.5635302 1.2982464 -0.8645232 -2.4636834 -3.6497052 0.45436475 1.9640441 -0.32210726 2.2028093 2.6301203 1.6147277 2.2826674 0.96873206 -0.15900795 -2.168068 0.88691324 0.4518989 -2.2651947 3.8500347 3.7374163 0.31151956 -0.3339802 5.143608 -0.49503458 -2.2670915 2.4444852 1.9520998 -1.0924057 -0.88687706 1.1266577 4.412708 -0.43615627 -0.80196166 -1.4043633 -1.0907604 1.0354447 2.9933975 -3.8096707 -0.8861318 1.8307271 -1.5407844 0.11174662 -0.40858376 -0.104359835 -3.4407394 1.0407667 0.34719193 -0.24353027 2.0627367 1.7932926 1.9898738 -1.7501109 -2.2282662 -0.2268016 -0.47479957 -3.1535413 1.092891 -1.510686 3.9247708 2.218568 -1.562111 -0.5300652 -1.8387513 3.5602374 0.6831727 1.2607414 -1.0120162 -1.55097 3.6610558 3.4748888 -3.3448358 -5.76936 1.3879699 -0.43226266 -2.0881114 0.09310961 3.0440092 0.541945 -1.6091537 0.56454337 2.5089078 2.8431432 2.5178087 2.6541953 0.24170534 -1.6270475 -0.26469487 0.2066087 2.0267467 1.4684336 0.86969864 -0.5806568 -0.9598259 -0.99594927 1.1545191 1.5282495 -0.13475041 -0.8242958 1.5011638 1.029009 1.7102685 1.2121433 0.9889833 -0.46956888 0.43118894 0.40811098 0.65744823 2.0076516 -1.4867474 0.08048389 1.0605743 0.16383308 -0.48091054 -1.124016 -1.7419345 1.3432459 -5.3153143 1.0838325 -1.9972979 -0.6761194 -3.1314638 2.4388623 0.6273754 2.1777956 -2.4626667 -1.6700647 2.5474904 1.5721205 2.6881514 -0.90613717 0.037505522 -0.73983836 -0.26116085 1.6952782 1.4971167 -0.044441894 0.12914652 -1.3925596 -0.8990116 -0.822946 -1.665512 0.013296209 2.0132773 0.31942296 -1.1881609 1.7015113 -0.119308345 1.3574313 0.9131383 -0.81863683 0.6860875 0.43146512 0.45250162 -1.1840143 -0.8437471 -0.16544408 2.3536742 1.454348 1.3695664 1.6693747 2.361431 -0.67627764 -0.82273746 -1.779386 0.06272819 -0.37568828 1.6644441 -0.788983 0.883361 0.43457994 0.5423704 -1.0722083 -1.3109275 -0.5665693 -0.080646664 1.4547765 2.8862655 -0.020095617 0.288967 0.68890154 0.47666413 -1.3159417 3.5720716 -0.5138173 1.414231 -3.0437207 -1.2477694 -3.9372866 -0.13961604 0.6033957 -0.3826064 1.8690493	L-isoleucinamide is an amino acid amide that is L-isoleucine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-isoleucine derivative.
71581084	-1.92311 3.245138 -3.3158464 -5.848399 -0.5356785 -7.9332924 -5.322207 5.3914514 -2.3176146 2.9254808 9.380057 -8.821345 2.6556635 10.428309 7.915082 -2.993953 7.3095155 0.2688424 -14.293748 2.6830502 -3.7533023 -8.584414 -0.4102487 -8.803569 2.867242 -2.5999782 1.1450028 11.217733 -4.193237 -4.692122 -1.2114155 -2.877051 5.414613 3.7556896 1.5680616 6.2595363 2.0817757 3.404009 1.8612258 -0.7960278 -0.23275113 1.3779013 -0.17304578 -9.507995 0.03552811 -1.3928026 8.758076 -3.519513 0.8666842 9.09352 8.218136 -0.2880135 5.24668 7.6757317 -0.4080957 0.8155359 -6.8334928 -5.846442 -4.0647726 -2.64841 -0.8422798 -2.560303 -0.16369104 2.3447287 -3.603866 1.9365275 2.5103824 1.0654137 -0.6689398 5.301143 4.836357 -0.09468074 -4.2865334 1.4267551 -4.2052865 -3.5802112 -8.146372 8.684603 9.387099 7.103836 -1.13164 -5.6244125 -1.4884452 1.4425505 1.192416 -1.4127543 -0.4149941 -3.084196 9.565553 -2.3922167 -1.856748 -5.6850023 0.035428807 1.7411916 1.8015267 1.1013321 3.2941644 -0.021648683 -6.8684015 -0.6998155 -0.013430357 -7.3695307 -9.932476 -3.715282 4.73011 1.4151495 -0.31386834 -5.0118184 3.3194928 -0.7913835 -5.6399455 -2.5748446 -5.185916 -0.6241454 6.194446 -6.063364 2.6206915 0.39014608 2.7152486 11.042908 4.55907 -1.1049716 -2.2092223 -2.1362813 9.220968 -8.692822 7.159819 8.001762 -3.755879 4.466241 5.900866 1.9554887 -11.450739 3.7483995 11.634719 4.4946513 -4.10323 -4.234445 7.985813 10.840295 -4.2808704 -3.75728 -2.308139 7.4914713 11.160543 -11.776045 -2.2158391 1.5738995 -11.026149 0.26363677 8.033179 -3.4981532 -16.737993 4.6485324 -1.9399104 0.107546434 6.9890122 2.7745643 2.5546253 -9.92426 -5.6390805 0.13458487 -2.6715164 -6.8455377 9.383336 -4.674132 11.402061 7.073717 -5.4153576 -5.5947137 0.1731341 4.4191914 7.216887 -1.1789877 0.62186486 -2.451226 7.0388784 3.0836139 -6.1389894 1.2681012 7.262699 -2.7840507 -9.987758 -1.9553835 5.160036 -0.5338768 -8.272107 3.7974617 -1.49593 1.7953495 7.708626 0.3503105 1.257683 -0.31375882 -6.85958 -1.2152069 6.091003 -1.272393 -1.483422 -1.6808314 0.6968641 -10.787826 2.586381 4.6600943 -2.560387 -0.5000537 1.6350024 -3.4161 6.4801025 2.471493 -3.5447412 8.320103 1.1449732 -2.079061 5.6649036 1.7654029 -1.8746742 3.7087288 -0.25622907 -3.4733994 2.3534327 -4.8227215 -8.93075 -1.2720816 -8.152606 1.7947204 7.330377 -2.6682258 1.4008743 -4.5669813 3.5368094 9.772648 0.99370974 -3.651044 -3.6148002 0.7053607 -2.1799374 -0.016579527 -0.8231608 -4.4971876 2.34741 -4.4481697 -5.6463904 -1.3718947 1.0482693 -1.4167978 4.60405 0.57445353 -4.707691 4.220173 3.0542252 7.1802783 4.1259623 0.49489707 -5.5720625 -2.1656895 5.0649266 -5.9228806 1.6600097 -8.451971 -0.6095965 -8.080952 -6.343124 5.3747945 -8.486578 1.786405 0.0043648034 3.8318965 2.4748945 4.332975 3.4320838 -3.2355464 1.3679705 13.402523 9.935807 -3.3425546 3.7985191 7.938906 2.2613041 0.39764875 -12.778691 -4.4161468 -6.2982955 6.7868686 6.5993876 -5.5980654 3.6405828 0.1920717 9.278728 1.8419288 4.5897565 1.0742152 8.765521 -1.8656107 1.2366045 -6.9116206 3.7134578 -0.96633804 2.8586452 4.4082623	8-desmethylnovobiocic acid is a hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of an 8-desmethylnovobiocic acid(1-).
70678936	-5.6523046 17.845198 8.228967 -3.4975717 -3.103772 -42.59979 4.0568256 -0.9542514 23.299572 9.188906 1.4099832 -11.268464 -18.943886 11.588211 9.010964 -3.6383684 11.968615 -17.058443 -50.222145 25.041182 -12.8703985 -35.362385 -24.596998 -11.913582 -17.542118 6.2098837 8.168993 14.727994 3.0059876 -14.833337 6.232474 -7.942441 4.815625 20.070354 34.577305 2.569053 -11.253956 22.568434 3.039558 1.17113 -24.048422 10.810603 -0.5425417 0.8874301 -8.192782 0.44629967 -2.19062 16.010294 -6.6396694 42.749817 17.871752 -5.8306084 20.85706 5.846201 30.118135 2.4074259 -5.798283 24.127897 -7.52082 -5.6617966 12.455614 -17.203474 4.236767 16.593824 -14.60335 -1.2815514 12.923189 8.185851 -1.125369 -15.26062 2.0594811 10.470315 -23.769741 7.616369 0.22092068 -12.091893 -33.91294 23.405525 0.30966932 6.786029 -21.285513 -17.11025 -10.69186 7.475073 13.110459 -8.050779 18.887897 6.859189 19.44561 -5.404114 -1.8165989 -1.9093356 -0.9423728 9.60792 -3.8107214 -4.1359735 18.572939 4.9730177 -3.4139838 -8.728594 21.732817 -2.7697165 -30.174038 -4.423152 18.348858 6.359989 -6.001367 4.916553 2.9912949 12.647111 -15.58698 10.132619 5.872574 -3.7687066 31.785496 -20.056263 -10.253283 12.6724205 22.303003 17.291075 17.225052 7.7257233 -25.296669 -8.09451 15.800135 -38.715885 32.813797 21.213594 -25.523827 17.645386 0.22098346 12.325598 -30.568645 34.151108 46.468155 6.519148 8.8804455 -6.4360046 38.32247 27.955256 -16.23039 -1.4584392 6.8120975 11.402883 45.795002 -21.171442 -16.406872 34.261726 -24.250544 4.042254 14.659057 10.752333 -23.750507 8.902687 3.8070052 12.178589 39.980145 22.825449 41.26517 -10.20455 -38.783104 -0.25904223 -19.78795 -1.9613209 10.234212 -6.537959 58.681854 14.911386 -24.496815 0.95302427 15.911049 23.292253 19.534494 -6.0719457 -8.137502 2.5284975 33.409546 30.745943 -8.238371 -5.0653896 -21.535517 2.1103237 -23.205389 4.202549 4.206861 -4.978093 4.8516073 -14.704217 9.597765 -0.7733623 16.705507 12.89943 7.0407214 11.119868 3.3097138 16.465769 8.2237215 3.5357602 5.797367 3.6492472 0.62761134 -0.78226244 12.478898 27.387432 12.308239 -2.6832736 -1.8984632 -0.7279659 0.8180078 16.54001 8.193582 -4.8877726 -15.318401 -6.4138775 -7.9695783 17.440659 -7.116733 -1.3958321 13.1009655 -11.091673 -3.1085563 0.21801865 -3.612868 22.608898 -13.473959 -18.837786 -20.03124 10.426867 6.0319386 12.811172 1.3906825 6.350265 4.277559 2.0812404 -2.0106926 0.9196121 21.39069 -0.18045758 -30.93809 -16.633648 -4.924746 -1.9888698 -2.1725895 -5.148976 18.920122 2.887491 1.218171 -13.747 -7.7060986 -3.2579205 10.550196 7.7440324 -13.00057 13.535697 12.399478 16.05264 2.0087783 -29.18705 -12.668612 7.907503 -14.365911 -14.792006 5.551662 -1.9795562 4.24815 -8.077047 15.743763 11.025901 22.56323 -7.3915505 3.365827 2.9106402 -0.1520866 2.806217 32.810074 30.454672 -4.9380093 -14.631559 13.666889 13.317373 -0.43326414 -3.4918146 5.5954876 1.469645 21.622232 -18.61127 -13.441203 -6.5051723 25.750154 6.240836 13.942608 -16.884537 39.751007 -6.0895424 6.7853527 -35.430424 -6.473366 -8.874453 19.248026 10.765641	Beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->6)]-alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
439916	-2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553	N-acetyl-D-hexosamine is any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine.
442036	-0.29697943 2.958707 -3.1367974 1.4844161 -6.7764792 -7.841738 -3.3684602 0.41744477 6.070087 7.0692773 6.196034 -4.3016715 -3.5009465 9.991864 4.3091006 -3.9730315 11.234453 -1.9132293 -14.835373 4.236022 -4.3520885 -13.135678 -8.556278 0.2042933 -8.283791 0.6832321 -0.26213783 10.88189 -1.6558061 -6.2049356 1.1636503 -3.1200097 2.0672932 9.223181 9.4905615 1.7617505 0.9183767 4.316265 -3.4624927 -1.7669479 -4.0070524 4.89202 8.771013 -3.6418002 -3.2637439 -5.7188096 3.553214 -2.5763805 -2.8167846 6.2639904 7.369894 -3.293261 8.61818 2.0094714 3.4625728 9.017701 -4.374075 3.087334 -2.1512852 -1.3399357 8.296669 -6.4719925 -3.6513853 10.997741 -5.376763 -1.7953969 7.0573115 7.3754754 2.7060335 -2.4470203 -3.4873629 -0.19230376 -6.8681126 1.9075603 4.561485 -2.7987409 -4.4121194 11.530651 5.197689 8.193347 -1.656966 -0.49034354 2.625933 7.0909743 0.92898047 -4.920842 3.003522 -2.2148314 10.166041 -2.4406362 1.5222666 -0.6559636 -2.749165 1.3547801 -4.6273036 3.8082643 5.9529943 2.701111 -2.6976383 -2.3483853 0.115269065 -6.35589 -8.216259 1.6521726 7.080892 5.2583566 -1.1046581 -4.7362547 -1.5551326 4.930931 -8.269592 3.8221645 0.70741236 -4.672667 8.134704 -2.3349712 -2.618538 -1.454735 6.3618875 9.179198 3.2512345 1.6711556 -6.220667 -5.228199 8.171057 -13.16207 12.227897 3.3190475 -3.7684786 10.503337 3.9130354 1.0543058 -8.288514 6.883993 13.858226 2.481731 5.3336644 2.241263 7.5958605 9.389429 -4.3048244 -2.1200917 0.9973186 4.4734344 8.007317 -6.655866 -7.8889375 6.8370852 -6.5704947 -4.2861185 1.5687084 -4.282325 -9.094753 3.71649 2.0554614 -1.3430943 6.818438 3.3036423 5.1790414 -4.985194 -4.971992 2.3991952 -6.1868114 -2.2521946 -3.3109565 -0.27416477 15.954604 6.781085 -11.876286 -6.403199 4.0241013 6.2610607 4.753952 0.7447392 -3.380338 -3.1099775 4.7238874 8.123555 -1.0982047 3.9455135 -4.277002 3.794147 -10.226492 -2.020711 1.5128807 1.46274 -5.21511 4.435643 4.8115783 -0.39936644 6.122543 3.789461 2.9311483 0.5793426 5.057564 0.59144497 8.992407 -1.93112 2.1677518 2.9088101 -1.0488178 -5.146361 3.8647594 12.478118 2.2926188 3.2186415 3.903369 -4.204179 4.3752923 4.604948 1.2497472 0.24112032 -3.0114076 -7.425892 1.6360319 3.1029813 0.41886574 0.5397757 0.43348995 1.065428 2.1374009 -10.16681 -5.160543 2.462956 -5.4021134 -8.660474 -1.1542511 1.4869931 3.829675 3.9371064 3.060327 5.944154 5.3449554 0.14465329 0.9396425 0.64349425 4.7260227 0.9516083 -5.421471 -8.752419 -3.0407186 -3.488698 -9.031331 1.3948023 -1.0622028 -2.5809114 4.173635 0.023314834 -7.7173433 -7.458124 5.833969 4.8243623 -1.3952043 3.660808 -1.0342754 5.7139335 3.7817578 -4.20066 -1.2921257 0.61585224 -5.879177 -0.3431269 -1.3856145 1.777701 -2.7343302 -6.343514 3.2184017 -0.5920454 5.574659 1.4195622 2.3124187 -3.704903 -1.0654751 8.800992 10.947767 1.5085828 0.106377795 4.6099105 -0.558976 -1.9737294 -12.919151 -2.965062 -3.6520677 7.0550184 7.082031 -6.560048 -10.728992 -0.0437235 11.496772 4.584083 7.312782 -3.1249442 15.927451 0.022746474 -2.2329352 -12.984474 4.5100245 -1.5793242 2.7936583 6.3033066	Hallactone B is a diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has a role as a metabolite. It is a diterpenoid, a gamma-lactone, a delta-lactone, an epoxide, a sulfone, a tertiary alcohol and an organic heterohexacyclic compound.
10734675	-2.4497764 5.0786777 2.263362 -3.845939 -4.961041 -10.26194 -1.2759525 -1.7174603 2.3788877 2.5456667 4.121895 -3.0785751 -3.43365 1.5346038 0.20720887 1.2920936 4.044133 -3.7662807 -11.979949 6.4987345 -3.4934785 -10.74844 -5.6282687 -3.3858268 -2.9088085 1.0622962 3.146986 4.9015136 0.07262379 -5.913251 2.632177 -5.242972 -0.7798525 6.182782 7.011808 3.7513094 -4.1550016 6.5759406 -0.4906328 1.869372 -4.7708116 4.0633616 1.5617793 -1.5573381 -2.0520828 -0.6996897 -0.9542376 4.533396 -3.368689 9.338854 5.678215 -1.8853664 4.1605635 2.7607732 4.9379015 2.6903965 0.60356355 7.5475936 -2.211041 -2.749705 3.998469 -4.852954 2.892106 8.191813 -4.7889624 -1.2644838 5.613719 2.1700974 -0.11536342 -1.4035207 -0.15906005 3.7817097 -7.3619103 0.3732168 -0.1438229 -1.643765 -7.113305 6.0428696 2.1528258 4.187966 -6.965837 -5.1256638 -2.326695 4.5495768 5.121546 -5.258594 3.434896 1.1003907 8.232496 -0.0019904934 -0.027025446 -1.066144 -0.45930678 4.478392 -1.1345026 5.362205 3.2639248 0.9674212 -2.5309265 -2.2697744 5.7443495 -2.6122177 -7.733233 -4.046973 4.582884 -0.53635025 -4.1113176 0.8745268 -0.782457 5.4683924 -3.9679992 -1.1414857 -1.7075689 -0.69716036 8.735039 -4.51393 -2.9241796 4.1101685 4.3750653 3.69527 1.7159507 2.5996597 -5.6007295 -0.981475 5.390968 -7.848273 7.511557 7.5069985 -4.7912884 5.2891965 1.3229431 5.1104193 -11.211585 8.890047 11.3188505 -0.6510591 0.103792086 -0.07860869 13.920794 6.1790366 -3.2864184 -1.8372828 -0.86690676 3.8442385 9.457343 -8.8887615 -4.453969 7.8288403 -3.9645288 0.2580874 -0.010237187 3.5884082 -8.607062 4.291434 3.0709522 1.6066532 9.079064 6.149821 9.927392 -4.351373 -9.960412 -1.7714683 -5.035464 -2.2471533 1.3395218 -1.7275342 13.464404 3.8650932 -7.9908843 1.6572471 3.2551076 6.629366 4.419474 -1.0159878 -3.0237584 0.6740147 11.562164 11.136528 -3.5230277 -3.425246 -3.5592651 -1.7416431 -7.5442724 3.9962046 2.029527 -0.22813042 -1.7304019 0.2579653 3.5733593 1.6105075 5.2234535 4.0118594 3.0007043 -1.1350944 2.3748636 3.5332794 6.7404494 1.791413 1.9926398 0.92473567 -0.031638734 2.0723884 3.3777823 6.5784965 3.509797 -0.28990474 2.564663 -0.019972801 1.808614 3.7858868 3.9556165 -1.4661645 -2.47092 -1.4121797 0.7511022 4.355686 -3.2231019 -0.55479825 4.3072724 -0.1813679 1.2065413 1.4942111 -1.6493653 6.4278865 -6.8032985 -2.5570927 -3.1690314 5.4007616 -1.979585 4.7576094 1.3198528 1.7684188 -1.4291556 -0.60112935 2.011248 -1.1780711 2.003027 0.72162735 -7.9581103 -6.0114017 0.45183498 1.1814777 -1.499511 -1.831288 4.13054 -1.5219189 -1.6290629 -1.298681 -3.615554 -0.45098656 4.9037213 1.2587293 -1.932245 3.8134441 1.8194096 1.2467206 1.6235986 -3.8521125 -1.1556269 1.8629014 -2.5225255 -4.4730763 0.36450592 0.27245146 0.8946802 -0.95578253 3.4021335 1.9270637 6.4573426 -4.1128 2.0155945 -0.59934723 -1.9359298 2.3815196 7.615629 6.633706 -2.2644455 -2.679316 1.5867944 2.31981 -4.4239407 1.2324988 0.7653037 2.273227 5.9970603 -4.213447 -3.394164 0.999547 7.00247 1.1018591 6.895709 -6.447543 12.398157 -4.9631805 -1.5560416 -11.899427 -2.2922356 -1.9127495 5.553318 5.6427827	Methyl N-acetylneuraminate is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. It derives from a N-acetylneuraminic acid.
31278	3.2851412 3.7753859 1.8506247 -6.7854676 2.4280643 -3.2874005 -3.2039018 5.8290787 -5.8654795 3.4763386 5.476044 -8.260188 1.5738168 -3.8878403 -2.464072 -4.55004 -1.1815317 5.6926703 -8.440204 -1.6400131 -5.000174 -3.0422232 1.3794947 -12.716508 -2.033829 6.819573 0.014657948 7.991511 -6.338454 -5.367305 1.2307421 -5.165045 -1.2050133 5.6196656 6.203314 5.1054 -5.2367935 14.426056 -2.1133711 7.4716616 -2.6967535 -8.480292 -0.21720836 -2.8091595 -9.657764 -0.8064104 -2.7503743 3.4207215 -5.5477023e-05 6.7083282 7.064742 3.4258487 5.3253517 5.6144176 4.004128 -7.260383 2.173065 -2.6216824 0.5696599 -2.6130104 -2.526525 -10.900105 0.8171296 12.736945 6.9103327 0.9674773 -1.2945669 -2.3012717 3.7328794 -1.0893383 -0.7877101 -2.8280177 -4.8762054 6.171635 -2.054633 0.44040477 -0.98178416 6.262333 0.8398637 0.8241155 -6.759646 -1.699416 0.3318777 6.940278 2.1367288 -0.09155649 3.3361683 3.2664435 12.580829 -6.2676377 3.0741606 7.400343 5.335161 -0.97616446 1.0586665 -1.3684534 2.38968 -0.8333259 6.7822213 7.630194 5.162051 4.6190953 -4.461785 -0.18999511 -9.89692 5.9291353 2.7253757 0.6562496 2.8994176 10.005657 -4.5420365 6.0979276 -8.114828 -1.534318 1.0564817 -0.2847758 -0.7956463 4.1004295 5.944046 9.014575 11.370128 3.6046422 -6.867262 -1.1772491 3.378256 -14.652659 7.084809 9.685718 2.715848 6.749613 12.022867 -7.5762467 -4.142545 5.2141724 6.8092594 -1.2313601 4.9127703 3.9439492 13.064047 0.13916586 -7.306724 1.7837071 -0.92917836 4.2831225 10.733364 -15.042395 -5.3535237 10.735583 -7.8363833 2.3370082 3.162001 0.49202073 -6.1275206 2.8092225 -6.0979767 3.9167023 6.3450146 10.613464 14.924556 -0.86452955 -10.625767 1.8161513 -6.555592 -7.509344 8.015369 1.1553754 6.0871935 9.995228 -5.523425 7.79327 5.482206 9.710398 -1.8710419 1.623137 -2.7243352 -0.7695222 13.628334 5.5846686 -12.805396 -13.419101 1.3604391 1.62754 -4.7589107 1.4439408 7.398387 4.5699587 -2.2409604 1.2431397 4.763167 8.975783 1.7506187 12.934718 -2.9400866 0.19009298 -0.51149964 0.34287363 1.0792924 7.548155 5.272196 2.2848265 -7.4968905 -1.459212 3.0705163 4.288498 1.1112324 -7.6796145 0.72660846 0.942607 -0.6809448 1.806498 -5.5094275 -1.6459746 6.1127462 -9.942405 0.67726034 -0.48590088 -7.4581337 -2.3545332 8.397349 -2.9262705 -3.592784 6.171437 -6.1558414 4.935333 -18.48297 2.5343041 -4.809543 0.11193486 -6.6858573 6.5908175 0.31996587 1.9242926 -5.6361966 -5.5415683 0.57511806 1.8580691 11.985229 0.43556562 -4.4052787 1.4260288 -0.59302497 -2.7415764 4.1898966 -2.1615722 2.9343438 3.0089316 3.9406433 -2.265839 -4.0673075 7.0323997 5.6664066 -1.4266416 -1.3582485 1.110091 1.5681975 -3.0659034 5.694511 -7.3391647 -6.8447046 -5.0226507 2.0340405 -5.626152 -1.2518207 -5.4986763 6.7622223 -0.13479154 -0.4385143 -7.2224245 7.1369667 -2.7487814 -5.261205 -4.838956 2.6197333 2.7404327 0.43976384 10.4998455 -4.7434773 -4.8085804 7.7358384 -3.9894855 -5.4831862 -1.5768489 -3.4481378 -2.6896174 8.594691 4.5306168 2.7163243 -1.9774451 6.2440157 5.781751 8.694374 3.339422 6.486103 0.044244 4.568194 -7.8316884 5.748642 -0.72690403 3.9287257 5.788795	Butyl octadecanoate is a fatty acid ester that is the butyl ester of stearic acid. It has a role as an algal metabolite. It derives from an octadecanoic acid.
71728417	-5.6350193 17.569677 -0.42211223 -33.056717 -4.8873034 -31.73983 4.5632873 22.238018 -11.071331 1.9813005 7.751634 -26.732357 2.1559987 -16.57946 -7.644344 -19.210888 1.5686227 -0.48391876 -26.711308 16.845934 -25.4158 -30.857313 -13.044823 -30.811102 -9.358718 13.452668 19.988077 9.718504 -18.343721 -32.358765 -5.361676 -18.277256 9.42821 30.191746 10.415294 22.46522 -5.2920566 24.066889 4.38711 39.5624 -11.9197855 -2.1667175 -2.8787143 -4.2229877 -40.38343 4.602863 -5.142524 14.978282 -16.672487 25.942112 20.785326 10.912328 6.0793824 20.90358 26.030584 0.081492856 9.287642 6.94936 3.4770653 -7.9671683 0.77008045 -18.340265 24.663313 21.122314 -21.977879 18.99582 19.801315 8.677758 9.120627 4.766852 9.37533 21.916235 -26.468067 4.5886707 -18.45599 -7.932412 -18.904663 -1.0025012 0.80006033 19.882975 -32.760326 -24.043493 -9.288633 20.617737 19.778498 -16.306221 -6.537187 22.552828 21.134745 1.4493635 0.5483463 6.617792 0.5709226 24.800884 -1.2152437 4.978454 7.241521 -9.062769 -17.398151 4.9166665 8.384906 10.843926 -21.443552 -20.817953 -6.8453007 -7.696699 -17.853159 -0.82910615 -3.4232328 23.461935 -22.616611 -10.3946495 -22.519741 6.9039497 -3.0353966 -8.93836 5.9321814 20.727205 7.3482084 25.946117 11.391144 1.0903692 -17.688162 -9.028818 12.087406 -21.038769 38.009182 41.294476 -9.677401 9.648817 34.321663 5.5976553 -21.300919 24.471016 25.36002 -6.542396 -10.794644 -2.8933384 58.65789 -4.482329 -3.6679301 -3.8060951 9.051531 30.032104 37.09576 -44.270985 -10.937703 18.970682 -20.211588 5.933379 8.824502 -6.939526 -22.692646 9.755919 -2.7026372 2.5413175 35.795113 17.25432 34.363953 -9.650285 -46.386898 4.4417233 -13.837886 -22.427153 6.176293 -28.169434 41.038555 18.356724 -25.25263 4.3858714 -1.9881786 18.891497 8.6615095 6.755645 -4.0233464 -11.866224 50.512688 36.189194 -39.20555 -44.950344 25.630333 -13.993758 -27.848907 21.897968 25.260109 19.882172 -14.192156 5.1520095 12.453315 23.08062 31.143665 31.806955 10.044339 -18.615284 -11.80939 2.5702891 13.100404 18.238901 7.371714 -9.982245 -28.84717 -8.011703 9.607511 23.145832 -8.269957 -14.944679 19.1821 13.276539 16.934248 19.1621 4.5910892 3.5108213 3.4858363 -11.301479 19.467787 6.781049 -36.86137 -9.63313 25.638561 1.409481 -2.6922038 22.044624 -25.8043 18.1471 -42.036472 4.8061113 -11.864063 21.612665 -25.957233 17.01225 1.8093944 6.0826364 -34.523167 -16.047314 8.052735 9.436059 21.676716 1.0724591 -11.596071 2.7224262 9.998104 1.7781078 -6.2904673 -4.068326 10.013248 -20.590103 -1.7907406 -8.180781 -19.716482 9.176155 34.507298 11.047994 -6.2100124 14.079356 -12.1100235 -4.4298863 36.562195 -13.047932 3.2212067 -8.079649 5.720666 -30.462938 -3.4303188 -0.43825755 6.622514 2.6641433 14.924951 6.484177 24.953484 -23.076887 -11.57007 4.6324244 19.893467 23.53471 25.737755 3.956546 -11.942042 -2.996398 -10.57385 -7.121106 -26.652493 7.751101 9.500023 3.027197 27.45463 -2.257992 2.4589765 1.3145286 19.972462 -1.602035 45.760773 -13.040423 22.360794 -11.108432 -8.259764 -27.021742 10.010952 -2.7132747 27.35526 12.678353	D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-gamma-Glu-D-Glu is an oligopeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
86312280	6.762959 5.29338 -1.8645672 -2.280916 -7.1890793 -3.614829 -4.3232656 -1.5338957 5.321901 10.969032 12.514332 -10.608642 -4.487382 15.977702 5.31531 0.18385807 19.0134 -3.9088426 -11.427128 6.382557 -4.1330485 -17.822016 -10.412238 2.5932777 -9.895761 4.1612177 -0.7449149 17.99481 -0.91750526 -11.057223 2.62574 1.5429077 -2.4962611 9.111629 13.543337 0.60086083 -2.1870272 6.765462 -7.6519322 0.5993888 -8.714783 7.5489078 20.910713 -5.6527705 -4.810842 -1.3323817 1.4678773 -0.9077378 -3.8629024 4.913579 8.166479 -8.7295685 6.4159846 1.6037326 2.281402 14.282863 -0.28832778 11.746321 -1.4937271 -1.1303681 11.8610325 -8.815524 -5.2296243 17.590425 -7.772651 -6.4949903 4.5968385 6.5735464 1.5172871 -5.1677804 -8.022634 0.24918136 -11.517627 -3.044827 7.878058 -5.818221 0.9227408 13.320071 6.014441 7.3749747 -3.8591228 -3.01443 -2.4819963 10.9123535 3.8307524 -6.1788654 2.3520129 -7.2653875 13.119165 -3.862668 6.2568555 -1.8282189 -5.971185 3.9706917 -0.95180196 8.720754 0.51059705 5.6577053 -10.246656 -5.2751265 0.75527155 -15.142339 -7.590342 2.3704665 7.326575 8.273017 -9.96202 -13.243723 -4.7154403 12.134434 -12.273109 8.037309 3.9550111 -2.1615744 10.053109 -6.7214537 0.7884738 -3.9047775 7.343858 12.303417 4.429404 5.9717894 -4.7271657 -3.5203643 13.516361 -14.047001 11.16083 3.72096 -4.652957 11.207329 1.0460469 2.1510532 -13.229262 1.7814304 12.697115 6.803759 4.1957626 3.865164 14.467204 11.560358 -8.986703 -0.2577309 1.5908597 6.6537824 3.037939 -10.065583 -11.334085 5.7389984 -4.608396 -1.1682338 -7.5389857 -3.630042 -10.179302 3.667303 7.9784846 -1.9543248 6.8416386 5.924014 10.256966 -6.2806587 -5.104902 3.272943 -7.830863 -3.4038851 -16.08694 0.63482386 12.676838 3.406081 -9.889422 -6.4432774 3.4885967 8.476427 0.6656501 1.117583 -3.7735853 -4.304372 -1.8207438 9.908145 -2.59541 3.0295775 -6.3762336 4.990384 -11.125691 -0.3542096 7.885951 0.78077257 -10.489725 4.24616 3.0840027 1.474829 11.518997 6.8375335 6.471663 -9.244422 6.546694 1.4085553 10.868803 -2.205212 2.2669425 3.17875 3.2284825 3.3486767 7.084273 12.529439 3.8661854 6.161609 9.768266 -1.7220415 5.405627 7.937053 1.4893924 -0.012010902 -9.702453 -9.4520855 5.8679085 1.0948428 -0.0784858 -3.3972936 1.6020627 4.335327 7.6788983 -7.3808713 -7.800139 -0.38362923 -0.74989593 -13.334448 -3.0915544 4.6309814 2.2042744 9.125999 -1.3412279 2.7800975 4.2740145 -6.4839 2.3947341 4.489838 5.3847494 -1.0558712 -4.306527 -15.977587 -6.6495676 1.3619426 -8.498426 3.3421037 -9.302422 -3.9818778 -0.5669957 9.65345 -5.318181 -7.9641643 2.5969646 2.4954839 -5.197916 0.82733434 -0.010061979 12.317708 7.501318 -5.362714 4.4165025 -0.77905226 -11.9268 1.5863333 -8.839569 0.6890945 -6.1654673 -7.6293907 5.177912 -0.80669695 7.151844 -5.462093 2.5625114 -0.8494301 -4.756924 16.501757 8.509419 -1.0041398 -3.0779061 3.9515572 -3.9024289 -8.60209 -15.718466 -3.8167756 0.17378804 0.8739791 -0.3114141 -7.6480885 -15.186588 1.9455062 13.711434 5.8254886 8.987374 -4.2110715 18.737862 6.772242 -7.5228305 -17.18916 2.292089 -5.1618037 3.661574 9.494341	Triptotritepenonic acid A is a pentacyclic triterpenoid with formula C30H46O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic ketone, a secondary alcohol and a hydroxy monocarboxylic acid. It derives from an ursane.
102515043	0.22237651 6.840479 -7.618864 -20.79827 -9.124314 -9.699365 -10.931125 11.806385 -9.0515175 15.180617 16.574265 -17.384977 12.793464 13.256374 9.064039 -18.38112 8.211236 3.3594217 -29.769484 -8.9848585 -3.93841 -11.939743 -7.6495094 -22.951736 -7.1268396 -2.6213844 4.893405 36.64482 -15.313779 -15.566195 -5.898797 -1.4967815 4.1095986 7.6616306 18.227549 14.652502 -3.4410145 12.024828 -1.7038871 0.7342807 11.363585 -8.998014 2.2040563 -16.227116 -18.80633 4.084096 4.899281 0.75868374 -3.834345 12.988163 17.53965 -5.262775 18.303682 21.758839 6.9071574 -5.8590875 -8.517557 -9.191361 -3.9346473 -12.294234 7.68022 -13.309088 -1.8978409 20.800701 -10.442731 9.386419 5.978959 -2.7268474 13.432801 2.7065184 11.383781 6.7408338 -21.31107 2.877646 -8.781321 -1.8786492 -16.696007 13.4559 15.48348 1.6772234 -10.966558 -2.0612924 -3.9753067 11.485515 2.2994773 -0.5626937 2.576243 -4.9577117 21.32723 -7.3870854 -3.4940414 4.9538636 15.72331 2.3228862 -0.7236187 2.8118174 12.782255 0.21713296 2.6638377 1.5294805 0.6658502 -3.6715517 -20.063253 -9.270127 -6.179539 9.508237 -2.2752244 -7.1490283 11.323591 9.515202 -12.376557 2.5202293 -24.167175 -5.525833 -2.0546467 -7.5077286 -6.384378 6.6449585 11.439301 30.25498 22.476522 2.3388736 9.97618 4.636806 8.701422 -33.67298 22.047668 18.731152 -2.501959 16.800198 18.63881 -7.8562193 -20.610346 10.833315 21.532778 -2.286414 0.17712098 3.7977 35.97284 20.90161 -18.870031 0.379094 -5.4784446 14.618459 18.483265 -46.4223 -8.762474 7.6448364 -27.924366 3.4783523 -3.7545836 -6.4287686 -35.88704 12.961565 7.324922 -5.0934534 13.758171 22.715355 29.17394 -14.91176 -26.985384 9.587471 -8.777436 -17.91228 9.753842 -3.920949 8.230846 21.948513 -14.775828 3.10109 8.321638 19.388756 0.09674841 6.2326837 -11.278927 -8.7945 27.569447 19.052435 -15.40461 -13.254303 5.447158 3.7472453 -18.268906 -3.5016704 18.152796 7.254126 -14.251264 8.13247 1.6546259 7.3096814 4.7086687 28.091402 8.259092 -8.511676 -2.6097288 -1.3493466 15.957193 1.5986967 4.2732925 8.217775 -4.678079 -8.116813 12.169212 13.835975 -1.1057695 -3.054085 5.1161466 -10.465955 10.297038 2.8718047 -13.573062 12.89819 2.1864142 -15.772163 11.160849 -5.8200665 4.2989182 -1.2664372 14.974006 -6.232245 -1.840685 12.9135275 -18.291405 8.176864 -31.420547 9.871934 -1.8423976 3.6003206 0.35659823 3.232356 4.7581363 11.545723 -6.058581 -14.758394 7.7237096 1.7334995 9.079226 -10.784133 -7.62944 -16.43719 -4.8996925 1.3404294 -3.9557726 -7.7435904 -5.0061088 5.0501494 5.382487 -2.4462106 -10.363029 16.400623 8.483333 2.180392 4.3251247 1.4252717 0.09944053 -7.3530197 14.187549 -14.532285 -5.301784 -10.287135 -1.623488 -24.697878 -11.469792 3.7837734 0.07283576 12.812925 9.049487 8.121594 8.180733 -2.1620681 -8.360466 -7.1048937 9.495125 15.549435 8.833063 13.261891 2.3599162 4.9513717 11.610156 -4.5640473 -28.457613 12.776388 -17.095194 2.8525474 19.698833 -5.839876 -0.15554081 -3.7829137 27.350962 16.217476 19.119453 9.008755 17.187614 2.1907969 0.16829179 -17.001493 7.348411 9.789448 7.4866643 10.024769	Omega-sulfo-beta-dihydromenaquinone-9 is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group.
76957150	-2.8032923 7.4168663 -1.0278647 -9.462128 -3.3001804 -8.75021 -0.7525209 7.6363125 -9.731368 13.406632 7.57333 -14.862102 2.8248243 -6.036953 -1.2111084 -11.70306 1.6789556 0.32593122 -16.46393 -0.8697748 -8.679909 -12.455776 -8.436679 -21.212929 -8.173324 11.886144 7.8750157 19.709831 -8.108419 -17.02376 -3.3711927 -6.0854173 -0.1630953 12.009149 12.638209 6.615958 -9.7705 15.665673 0.3025446 10.004949 1.7619115 -5.9800625 -4.877359 -6.4604535 -15.1117115 4.2989964 -2.1825771 5.638682 -2.378079 9.794225 9.432862 -3.570625 8.328995 12.8131075 9.582024 -4.389923 3.6998515 -2.3529472 -0.586565 -6.6613326 -2.050834 -4.5115905 7.1592174 13.935995 -6.7958775 5.4795823 9.5503845 1.861221 7.3385544 -4.259454 3.735061 8.528787 -19.7107 1.3171585 -6.959331 -6.349767 -11.661258 7.365725 10.600307 3.4092557 -10.857298 -8.90381 -6.030323 9.494863 8.981685 -1.6110373 4.104075 7.4152837 15.772911 -2.7309368 -0.7601357 7.948354 4.6781235 5.8816032 -7.654543 2.0029497 7.406343 -4.644882 3.7347791 2.3792129 5.2081027 -1.3352472 -13.082292 -6.936288 -3.936653 3.0795214 -0.6693758 -3.133667 4.6771197 19.807062 -11.763057 -0.54731536 -22.159836 -3.677858 4.00668 -3.895988 0.13216604 9.444925 3.5231771 20.03151 14.534154 1.2455062 -6.7146425 -3.0276377 8.121852 -26.167257 25.861761 15.479555 0.862895 16.839926 20.582203 -11.046742 -18.417803 17.50783 17.270924 0.97467303 3.130156 0.073346555 29.950104 8.193801 -12.561757 -0.58208174 -0.64912015 14.958315 16.12924 -26.477846 -4.9426613 13.4444475 -13.311162 2.5628145 -0.23242715 -0.99730694 -19.980703 5.5555944 -0.3685153 -4.357621 18.311722 11.239481 25.14711 -10.4940195 -23.979107 5.752985 -13.187291 -13.235697 8.600527 -6.136172 15.935702 20.706163 -15.544329 5.533931 3.2431984 15.358657 4.1710715 5.3875136 -4.792488 -11.434791 21.922215 22.407738 -18.020153 -16.351526 4.4340987 -2.1477413 -16.488646 0.10292849 10.29104 0.75755477 -8.418815 10.818769 6.6413584 5.5046515 12.156997 22.12326 5.2173615 -0.59426975 -3.0225909 3.4082925 11.950162 7.946738 3.41933 4.537409 -9.906522 -8.444609 8.440006 16.632215 -0.34439093 -8.687499 7.592785 1.9865468 1.5735651 5.5555234 -3.2833564 5.7490335 10.903063 -13.483272 12.8451605 0.034493238 -8.521381 -2.3112252 9.921135 -0.23014456 2.190558 6.0387836 -14.4234295 9.088935 -27.209503 0.57023406 -0.9822549 6.243389 -6.4664154 4.197595 2.476207 6.330755 -13.19292 -8.743216 4.141992 6.077517 10.058776 -5.8587685 -5.2944865 -2.6648855 5.013698 2.4898403 -1.9705527 -5.293156 1.010256 -3.6130226 3.6187587 0.521095 -8.014794 9.190871 16.735874 0.5368756 -1.8662738 8.957359 -4.3346725 -2.6444001 14.139556 -14.093739 -3.7415612 -7.4743266 3.0863476 -18.386978 -4.8771205 -1.8547506 4.0797935 9.263591 7.131248 2.4319625 14.01843 -4.3190465 -8.557774 -2.5215938 11.816609 9.245331 11.406246 5.9452577 -3.4888809 -4.0315423 2.564354 -6.3536954 -20.381092 2.239437 -8.021633 -3.5692906 15.174118 -3.9851158 3.4741802 -1.0267687 15.136017 7.1765103 15.844095 -0.17667979 12.707402 -1.3164963 2.5403535 -17.808731 9.568808 4.240753 12.535708 7.566225	Desferricoprogen(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen. It has a role as a siderophore. It is a conjugate base of a desferricoprogen.
122391252	1.430593 6.2946286 -4.8454742 -2.0458221 0.5909271 -7.9354143 -4.461778 1.1121783 -2.604959 3.2642968 4.057267 -5.567201 0.25622594 6.931428 3.7644007 -3.5220773 0.3869123 1.5754902 -7.8616 6.294973 -4.463583 -3.4645164 -0.41631997 -5.241019 -2.8062663 -0.16770998 -1.7002795 2.3261185 -4.1996417 -2.1172523 -1.1818702 3.3078616 2.674781 8.018742 2.6888208 3.672461 -2.4674175 1.8234953 0.18755001 -1.0631373 -1.575091 3.4609673 2.1339355 1.433344 -2.0585675 -0.030794315 7.2738175 -4.358386 -1.9409351 2.1239765 3.259354 1.657733 4.3301935 4.1868086 -1.1942394 3.8647761 -3.1266756 -0.65286463 -3.4673624 -2.2768764 0.9047332 -2.1708808 -0.8985014 3.6369483 -6.3015 0.44542006 -0.09332843 2.6427684 -1.3993388 0.8599607 1.8101578 3.5226183 -4.4620247 -3.8535457 -2.8786006 -5.148391 -9.282777 7.4605975 7.993916 7.048386 2.002655 -6.0112734 1.0647469 3.6937625 0.31864458 0.647651 -1.72601 2.410304 7.8037095 -3.5075958 -4.2337685 -6.1287584 -4.3065577 3.528314 -0.85733026 2.362234 3.7194555 -3.1150162 -3.2292528 1.750802 -0.21561188 -8.529294 -6.6707106 -1.5041007 5.629301 0.08400796 -3.0677612 -4.4589157 -0.13926572 4.287507 -5.8121185 -1.4237179 -4.3823204 -4.6207724 5.690804 -3.4934206 3.7486722 2.6526275 -0.3998261 8.333154 5.153129 -3.575605 -6.26941 -3.8398001 9.126313 -6.81434 11.5544 3.0373223 -1.8574988 3.148759 2.4885018 -0.52070975 -7.3080363 3.3919382 9.850722 0.96821034 2.536022 -4.0724072 2.9886034 5.066225 -5.1757083 -0.16491444 -0.30621275 3.0553565 10.407335 -3.2383113 -4.845288 5.9545755 -5.6423306 2.106025 6.6801667 -3.2128901 -3.9134254 -0.73699003 -2.1507337 -1.3437052 5.8567767 0.88666797 2.7737815 -8.253532 -1.1163648 -0.39280072 -8.185235 1.735296 2.8446558 -4.7821293 11.642346 4.0634317 -0.61462283 -2.889373 0.9519363 0.06136348 7.721894 -0.7294777 1.9327345 -1.267209 6.331639 4.1118855 -3.3564668 1.8131781 2.739725 1.4524115 -5.8215675 -2.8586771 4.6565666 -0.04052353 -3.3580236 2.2253313 -0.13972157 -1.8435051 12.135656 1.2372724 3.0708184 -0.45130146 -3.2712846 -3.3950095 4.000795 -0.011258017 -1.7339532 -3.0311663 1.6071547 -8.32706 3.877218 4.1601877 0.05977186 3.0900471 -0.45393714 -1.0485591 4.635348 4.3626804 -0.48903495 6.105288 3.3556306 4.98939 7.9742627 5.7197256 -1.5929418 -0.22137797 -3.1213021 -2.398067 2.2551858 -8.972117 -5.441528 -2.4409385 -6.4497614 -3.7775037 4.8596053 -1.5072914 1.6577567 -2.0139918 1.2834995 8.241247 2.3124626 -2.9351115 -0.86835456 2.0500104 -0.28552318 1.5594858 -0.96204484 -1.2256606 2.6428266 -7.3486824 -3.3227646 0.8779251 -2.6245573 -1.4807936 5.5777345 -0.4403045 -2.8957274 1.1337254 2.717419 5.712586 1.5586439 0.76876915 -4.2399282 1.7925135 5.144872 -4.7500486 2.054299 -7.46661 -1.9470998 -4.2624955 -5.3162413 4.5625505 -5.440911 -2.872776 -0.45087385 3.1216667 2.6733406 5.9781876 -0.2027766 1.1297175 1.7336361 8.752973 9.512188 -3.956693 3.0701663 1.2611544 -0.73579186 -2.7853763 -4.638799 -5.7543283 -1.2993714 6.505157 4.055736 -5.099663 4.5431023 0.34727705 5.161213 -0.7116719 5.910649 -4.7164254 6.6706185 -1.5661482 0.051884055 -6.6891923 -0.11759491 1.4012611 4.1475153 1.0093489	Firefly sulfoluciferin is a member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has a role as an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, an imidothioate and an aryl sulfate. It derives from a Photinus luciferin. It is a conjugate acid of a firefly D-sulfoluciferin(2-).
6604703	0.29403952 1.9866948 -1.6258478 -0.9567663 -1.4400761 -2.6546106 -1.6772985 0.9082164 -3.2986503 3.1080315 3.7354448 -3.115369 1.7922919 -1.8172374 1.4236388 -2.313309 0.8651368 -1.0668633 -4.882325 2.6615248 -1.5330551 -1.0769 -1.2788762 -3.4839838 -1.5644854 1.8415596 1.4649712 3.6973479 -1.1541332 -4.409473 -1.8458579 -0.5916253 0.30915582 3.6829112 3.4622998 0.8598345 -0.3054739 1.0323219 2.1642554 1.376087 -1.5769904 0.30731443 -0.23394804 -0.46329546 -2.9203079 0.62272 0.5929821 -1.3950567 -2.109358 0.67970216 2.139152 0.24614404 0.21278833 1.4132202 1.1038806 0.41121688 -1.0971639 -0.5989944 -0.11424093 -1.6310536 0.9448295 -0.32760802 0.7690697 1.7015698 -3.1117558 1.9127083 1.4348059 1.3431414 0.05711074 -0.8434868 2.174829 2.5880659 -3.369472 -1.0150083 -1.819769 -0.6243953 -2.859275 1.035824 1.1295307 3.5088973 -1.7809694 -1.3502699 -1.8800224 3.133214 1.3735441 -1.5314177 -3.0394447 -0.119840324 1.2537285 -0.0771473 -0.4601611 -0.6614908 0.7249471 1.6709981 -0.5477398 -0.3574338 -0.018526673 -3.238634 -1.6205597 0.42519677 1.5859979 -0.23473223 -1.2521414 -0.4929961 0.848727 -0.38368076 0.44156292 -0.06115034 -0.518929 1.8356621 -0.49706325 0.018512934 -2.7150483 -0.7664189 0.90002346 -0.52286494 0.88530934 2.3350546 0.22432074 3.1560042 0.5730117 -1.6567683 1.1803675 0.11479439 -0.072367534 -2.493319 3.1497598 3.1141226 -0.7791685 1.1957399 2.9770632 -1.9763081 -3.0207155 2.854542 1.5316399 -0.3895036 -0.4380735 -0.66977745 4.146783 1.8292392 0.48268068 0.37927735 0.7565982 1.6010922 3.4207447 -3.7205255 -3.116425 3.1581135 -1.3220897 0.3113836 0.53072256 -0.22436684 -0.8261851 0.4207459 0.12108244 0.075757824 1.1344514 1.4868683 1.6877714 -2.4744718 -2.792141 -0.21758336 0.625062 -0.54873425 1.4098915 -2.6525571 3.7835875 3.3501124 -1.8267515 0.38318345 -1.4010975 1.374944 0.7881902 1.2535207 0.634225 0.058572285 2.6732674 0.825294 -1.0976758 -1.961077 2.3049848 -1.9356661 -2.517109 -0.53771466 1.4188013 1.3896127 -3.1250324 -0.29017544 -0.21861061 0.9381847 3.7472532 2.7106168 1.0732794 -0.52293795 -0.5043787 1.6716974 3.3498945 0.06006071 2.4268777 0.37843883 -0.14429852 -1.2088642 0.5886596 1.7326984 -0.7491298 -0.8761846 1.3654183 -1.3401718 0.9873837 0.27515706 -0.6636486 2.446104 1.862882 -0.960628 4.511524 0.3741381 -1.620322 0.026488096 1.0133145 1.6199389 1.2989365 -0.09277637 -1.985418 1.0748316 -3.2924793 2.1830006 -1.7673883 -0.4051794 -0.68611825 1.7427566 0.98520833 2.2648473 -1.6838144 0.008276194 -0.29966497 -0.0014923513 0.97811776 -0.101578325 -0.9701836 -0.97147167 0.9177905 -0.98700494 -1.5195111 0.7046714 -1.5673124 -1.0223608 1.1195339 -0.26625896 -2.0208652 0.42310968 2.9106908 0.032637738 1.0737116 2.164614 0.32124323 1.3145527 2.0279691 -2.2128818 -0.11903655 -2.2666266 0.22905026 -1.5277675 -2.0736787 -0.9615563 -0.2432961 0.9043607 3.3448265 0.71878535 2.0113988 -0.59020245 -2.7049925 -0.14225708 1.937172 2.2221816 0.2175757 -0.079582155 -0.13396718 0.5485584 -0.8182076 -1.5961629 -0.946376 0.6158898 0.15861766 -0.18071315 0.8725953 -0.5662092 -0.40144035 0.39057112 0.406085 0.82415193 2.1075954 -1.913495 -0.03199716 -1.1882123 0.5065575 -1.4808095 0.8691853 0.7230306 2.3287365 1.2763183	ZAPA is an imidothiocarbamic ester that is (2Z)-prop-2-enoic acid with a carbamimidoylsulfanyl group at position 3. It has a role as a metabolite. It is an imidothiocarbamic ester and a monocarboxylic acid.
15284809	-1.8681607 3.6838045 -1.5594406 -0.7445735 1.0061603 -2.915826 -6.2265205 0.8331243 -3.3923683 3.4520643 3.2979202 -2.50751 -0.57564646 5.2264185 -0.95072 -0.756697 5.0588865 -1.1174246 -7.150745 3.7506409 -6.791143 -0.7218027 2.0172856 -5.223133 -2.1866512 -0.16323677 1.1919029 3.6033092 0.6040764 -1.9979554 -3.4134777 1.0666519 3.2232523 4.4504356 -1.2981037 3.0376697 6.410454 2.2341228 -1.5509393 1.2849056 -3.869075 -0.27532566 1.6327916 -2.3588238 -6.1395946 -1.7054656 4.374416 -2.1534567 -0.66837275 0.48366824 3.9012208 4.0479236 3.6681676 0.6845381 -1.5402087 1.7886411 0.30723652 -4.957399 -3.1152513 -1.7760186 2.5903668 -0.6888342 1.4328823 1.1747396 -0.05230566 1.6265693 1.0874015 0.43554288 2.345747 1.3172148 -1.2069807 4.5124454 -0.8748553 0.8894925 -1.9561434 -2.5752435 -0.29418334 1.9981463 5.5652514 0.90022004 4.2449803 -2.5294983 0.107476324 -0.55639875 1.2534215 -2.5809004 1.3078098 0.8886014 5.6741304 0.28675336 -3.8214977 -5.1563196 2.2541108 0.8875215 0.35860676 1.0304523 2.0118616 -0.588819 -4.105181 1.6005952 0.87112236 -0.91446435 -0.55203646 -2.2021801 -1.960334 3.3575532 0.023968354 1.0492616 1.6824666 2.5049736 -2.8933036 -1.7711135 -2.0107138 -2.7124562 -0.98941934 -3.2703848 -0.7079952 1.7908378 -0.4618312 2.857946 3.2280586 -2.8549094 -4.476002 -2.3123255 1.5985715 -4.510014 4.450091 5.056734 0.8144674 3.1436183 4.9734125 -2.1792278 -7.2282357 3.2312467 5.0353446 3.544537 -1.0348817 -3.088846 2.9157295 2.0313988 -1.6538023 2.1262405 2.6945896 5.9871716 7.4031944 -9.175373 -3.1872654 3.481947 -5.3712974 3.0429654 3.320403 -6.070345 -5.620819 3.6612234 -2.302915 -1.0806292 4.198235 3.7378032 2.4166522 -3.3594303 -1.7294166 -0.4927675 -2.236704 -1.7392933 -0.43528366 -2.2537072 8.013393 0.92013603 -2.6527953 -1.4572954 -1.2497749 0.05855532 6.5258474 0.10122026 5.2530365 -4.8963113 7.4121165 0.8256141 -4.087038 0.12202936 8.548468 0.13249753 -2.9798172 -1.1722199 6.4337883 1.3660618 -6.459626 1.4494041 1.6973042 2.4309907 8.910515 2.4588132 -0.27659082 -5.660961 -2.113319 -0.86338264 2.3743546 0.04432059 -1.4147764 2.1081653 -0.023770154 -2.4729457 1.2664045 2.1827204 -1.2146362 0.64101136 -1.4642153 -2.2514646 4.912635 2.55024 -1.61528 4.940446 1.2400856 1.6202842 5.631544 1.3546638 -4.5229263 2.1735034 -1.9107091 -2.3638852 2.760235 -3.1488302 -5.5294228 -2.4277203 -5.9742208 -0.47952718 1.6436582 1.0940037 1.4463747 -1.2100571 3.3406024 8.338305 0.7519009 -2.3230703 -0.934082 2.3060842 -0.6401727 2.4342108 1.003721 -0.8610519 0.5785022 -1.3424346 -1.9823622 4.0922813 0.36912012 -1.6946802 4.199944 1.8734782 -5.3118105 1.3882571 2.811847 6.0618076 4.4757032 -0.9544562 -5.56375 0.016878337 3.9085147 -4.8812003 -0.05417636 -4.1974 -1.4126018 -0.83881557 -3.0918689 1.0548308 -4.1242456 -2.5587032 1.0086414 -0.8892919 1.5326575 0.9653117 1.702117 -0.05545401 4.5208383 4.540147 9.278809 -2.1050913 0.6306938 1.5768607 -1.6752529 -2.1547558 -6.7794256 -1.8185754 -5.3818994 2.9744198 3.1341884 -1.1335286 0.34131858 -4.509254 2.145612 1.6527331 4.6809072 2.3272247 5.174086 -2.3585236 2.3033605 -5.1272397 0.6651148 4.746531 3.1966445 3.9671628	3-[2-(trifluoromethyl)phenyl]propanoic acid is a monocarboxylic acid comprising propionic acid having a 2-(trifluoromethyl)phenyl group at the 3-position. It is a monocarboxylic acid and a member of (trifluoromethyl)benzenes. It derives from a propionic acid.
53477671	7.7660365 27.014532 -0.81246346 3.392959 4.7747917 -29.171 10.304507 14.830627 13.366953 8.518081 11.238071 -7.522274 -7.527663 15.251294 3.0030975 -1.2210126 8.745245 -0.88624644 -30.61033 23.77205 -17.590778 -18.757689 -22.462433 -3.3645031 -18.865288 2.0420797 -0.38464856 12.656582 -3.337541 -2.9893067 -2.3778086 6.16287 4.5617156 9.905543 22.4921 3.1373396 5.9414105 13.6818905 -3.7194557 -7.4014773 -14.102364 9.926194 -10.865363 -11.4000435 -18.236713 2.7385101 7.012294 -1.7020061 -2.246678 5.139014 20.741894 -4.604475 11.617059 7.7748256 22.232704 -5.278002 -4.2969093 2.5698428 -17.593632 -13.983448 8.279852 -11.311384 12.632348 24.255964 -4.8092823 5.09816 1.0950298 1.3971756 10.337403 0.66620827 0.9583093 10.169139 -25.502842 12.5478525 5.133981 2.444619 -23.511223 12.960808 1.3948346 4.9565916 -3.2323344 -9.5478525 -3.768717 -1.5687907 -5.703384 -1.4636686 19.381317 4.854812 15.818073 -6.7540607 -4.595049 -3.477719 6.0784054 -1.0581803 -9.858203 -0.5372368 23.97566 -7.8442526 13.293375 -2.1419423 19.282713 11.2075 -18.800026 -6.691312 -0.42058384 -6.1094923 2.2866478 -0.76179814 10.945487 15.501762 -17.66713 -4.2074304 -2.7589915 3.588463 15.7505455 -4.146209 -4.272164 -2.7819858 11.640824 6.256669 14.074517 4.959429 -34.718822 3.7462182 6.2604547 -16.421375 22.599644 15.103381 -7.878033 16.758007 7.7443843 8.562909 -17.703535 19.227472 30.405266 0.05163218 22.52903 -2.1919518 21.957964 16.279587 0.023674734 0.507114 -2.8020067 9.599045 27.070377 -17.257841 -4.9536395 27.54417 -20.063448 7.2936454 21.189243 4.969272 -25.869453 -2.4848104 -3.716482 13.140914 26.836176 21.772955 23.474188 -9.059817 -12.2015915 4.7259793 -27.47678 1.6658758 4.8544064 -10.859547 34.16507 3.4207196 -18.322973 -5.4709706 15.909894 19.71079 14.508444 -6.141781 -4.6537824 -4.8242893 25.166557 8.609481 10.067334 4.605927 -9.867477 0.70069593 -9.340978 -2.30408 11.469581 0.59305334 10.046093 -8.808439 1.9319584 -7.427586 8.886494 14.996393 12.758829 -5.157892 -3.244273 11.363734 9.840273 -3.3882954 -14.616744 -1.9307477 -12.959156 -8.572942 18.504335 14.594823 14.040211 9.639379 -2.2632334 4.493062 11.163485 21.948406 5.9377966 -0.4127654 -8.1748705 1.284266 -3.9149575 4.6706085 -4.7136497 9.828836 19.541183 -2.2876627 -15.174792 -9.635791 -0.47227028 12.772039 -3.79875 -17.211027 -9.492137 4.6193566 0.55691355 -2.1679602 0.8470279 11.291249 -3.983664 4.5917873 -7.8251886 -4.1585717 15.978828 -9.803657 -10.746298 -7.3435607 0.9317747 4.333522 0.6756727 -4.176753 17.206589 -4.9399595 -9.669405 -8.587761 6.094673 -6.571449 4.575897 0.78485376 -0.2353473 4.324447 3.6480253 10.328531 -5.3848395 -21.282389 -4.2139034 8.901245 -8.264256 -5.183055 0.6070031 -3.1809745 11.02157 -7.557634 8.806295 -3.5662367 1.7901945 -8.732012 0.14970529 10.723992 9.772175 -21.959438 20.459173 15.3399315 -7.6503043 -25.23301 0.7585412 5.738199 14.528982 -12.82076 -12.644302 -0.8525513 6.3207736 -19.169184 5.31638 -8.755987 3.250685 -6.707768 1.9261057 -17.217052 10.28728 -6.637599 1.052936 -10.969715 -12.80743 6.7773757 11.91167 9.255761	5-triphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a triphospho group at position 5. It derives from a myo-inositol.
6449999	-0.5694181 1.6441934 -1.96433 -6.58248 -2.466418 -4.328604 -3.6265059 4.120888 -2.4504557 4.207164 6.526833 -8.084582 4.602304 6.6825957 5.0786524 -3.6584675 5.2402654 0.4581071 -12.525019 -1.3064122 -1.8054595 -7.659492 -0.62813854 -10.96822 -0.37810022 -1.0566283 2.6130784 12.287146 -5.1826887 -4.253688 -0.8583166 -1.9013349 2.9091873 3.8196568 5.1759367 6.2656856 -0.07257357 5.5303473 0.7221593 1.0091825 1.0671222 -2.850124 -0.028421968 -8.200084 -4.3459024 1.1336834 3.361352 -0.68139195 1.0490081 7.841382 6.566004 -0.81872773 5.762856 8.221102 2.4092739 -0.8237667 -4.692958 -4.2020416 -1.7879845 -4.7887745 0.49022382 -6.923636 0.473771 8.71776 -1.7551727 1.8810862 2.06867 -0.72337925 2.9725816 3.0998492 4.9267626 -0.16988997 -7.506847 0.79601616 -3.0248272 -2.0048103 -6.395005 6.3366394 6.8070574 1.5694747 -3.4926796 -2.7392528 -1.7244112 3.424592 2.224253 -0.8816996 -0.15967724 -1.6725317 8.567512 -2.394993 -0.7945858 1.4370532 5.173974 0.3346796 1.2915157 1.4469234 3.9213607 0.3476238 -0.5849646 -0.048670575 3.5444636 -4.102604 -8.966801 -3.1802557 -1.7991222 3.5572155 -0.10552512 -1.3165956 3.0570283 1.377878 -3.2083085 0.97359824 -8.027308 -2.4149501 0.91726035 -4.921569 0.04493866 2.6301312 4.5544176 11.494177 7.517153 1.441333 1.185002 -0.13195634 4.2988296 -10.989436 7.539702 7.2110066 -2.4685295 5.873298 7.1655436 -0.5854831 -10.954369 4.2662215 10.943098 1.8172138 -1.0946728 1.3671594 15.411887 8.748265 -7.548672 -1.156201 -3.2867248 5.8236117 8.351218 -17.523115 -3.3929286 2.4445739 -10.873638 2.9554987 0.8015838 -1.6302035 -15.46684 4.987234 -0.4427633 0.6330292 7.899605 8.174145 9.312029 -6.3824306 -10.574362 2.5112727 -1.8908914 -7.8953967 6.195685 -2.7665524 6.6507955 8.49275 -5.3022165 0.6001486 2.554945 8.474746 3.025985 1.7166345 -3.4042082 -1.1259857 10.587401 7.1351886 -6.496722 -3.9567397 3.770563 -1.84298 -9.126899 -2.0470674 7.583327 -0.026501872 -5.8225527 2.0227463 1.1341187 3.7285335 3.3726954 8.639448 2.0624 -0.8007945 -2.3293812 0.73893696 4.711285 -0.27758303 1.7562474 1.187809 -1.092427 -4.0504394 3.287828 4.5702176 -3.1220279 -2.8376076 2.4372587 -3.72297 3.9600353 1.7483134 -5.014871 4.7860155 2.0560412 -6.3941617 4.6361465 -1.0610315 -0.8222835 0.19073263 5.6266603 -3.1395001 -0.5168332 3.852189 -7.740243 4.7400703 -12.277543 2.8382277 -0.13241163 0.28307313 -0.394519 -0.8837203 3.060971 4.875256 -2.5155385 -5.3498497 0.5476221 1.1091888 2.409565 -2.59532 -2.8187597 -4.1314 -0.043459542 -0.7423456 -1.2078822 -1.9979327 0.86615604 0.888631 2.7723637 0.19406095 -3.0012734 5.4087057 3.5199199 2.6490033 0.6592246 1.4692723 -1.0886619 -3.967546 5.1614995 -7.159948 -1.0930402 -5.1068354 -0.41134632 -9.296575 -5.3388753 0.75270814 -2.9761813 4.5008473 3.303268 1.9052497 4.246326 0.68246424 -0.80966026 -2.9251862 3.150852 9.17801 3.455669 2.3638692 0.2685436 3.4372504 3.9351263 -1.5236753 -10.53599 2.4613323 -5.7824197 0.97519493 7.3549747 -3.1787353 2.45886 -0.6455431 8.833655 4.25395 7.031373 2.3298972 6.7677016 -0.08045598 0.43612015 -7.052318 3.369774 0.4489781 3.7908306 3.9662526	Cannabigerolic acid is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a dihydroxybenzoic acid, a diterpenoid, a polyketide, a member of resorcinols and a phytocannabinoid. It derives from an olivetolic acid. It is a conjugate acid of a cannabigerolate.
15730	0.37477463 2.2245486 0.26707998 -3.6637087 2.6673796 -3.741262 -3.4762878 3.3819602 -4.650055 2.165265 3.8878207 -5.7304897 1.9747934 2.4370968 1.3068408 -2.0309713 0.19696903 2.553682 -5.578804 0.4698779 -3.663949 -2.4256787 0.7666143 -7.689185 0.66212726 2.1921375 -0.2515145 5.166793 -3.507543 -2.5249984 -0.22211097 -2.211596 0.59304047 2.2995536 1.2940532 3.3409412 -0.7240538 5.021526 -0.8765216 2.2988591 -1.8307928 -2.7525592 1.654822 -2.6185808 -3.8072436 -1.3492931 2.5033562 -0.3529924 0.010979146 3.9095633 4.156577 2.2532768 2.2916977 3.026369 -0.5932498 -2.5710094 -1.0099169 -3.3743525 -1.011806 -0.7388434 -2.309469 -4.034379 -0.16787179 4.6721354 2.9218507 0.7514588 -1.5064403 -1.227262 0.25056565 0.611746 -0.021511137 -0.77359873 -1.3953781 2.8268075 -1.1683499 -1.1235297 -1.3011439 4.5323615 2.496141 2.209357 -0.929421 -1.6902723 0.86642104 1.7619749 -0.051296927 -0.4104199 2.0854025 -0.3959784 6.586505 -2.981844 1.0990956 0.115315676 1.5142703 -0.87816536 1.0513701 -0.18253767 0.39986414 0.26770914 -0.9930872 2.6083689 1.0520068 0.27005604 -3.787803 -1.0945382 -0.7060767 3.1260722 1.2148209 -1.2280302 1.7937136 3.103557 -2.911692 0.20151153 -4.3495708 -1.7597923 2.974948 -2.2246037 2.4124806 1.1467156 2.4516835 5.135684 4.1817617 1.387381 -4.544222 -1.1349906 4.4361234 -6.9498944 2.6838443 5.948174 1.2721624 2.1183898 5.7962055 -1.7544281 -3.8715045 1.1944674 4.4381437 0.9205722 0.6359184 -0.30936834 5.2675257 1.2295059 -3.390142 0.66338605 -0.043593816 2.6498282 7.270511 -7.355021 -2.0747313 3.637266 -5.2927794 2.0743437 4.800727 -2.2689934 -6.469735 1.6238058 -3.576246 1.5968128 3.0079737 3.5826445 4.603909 -3.0533376 -3.3524356 0.47994173 -2.6065145 -3.978383 5.336959 -0.06481625 5.64468 4.258558 -2.1868858 0.7305914 1.5158756 3.4571514 1.8672836 0.4088313 0.092355065 -1.5618777 6.206462 0.81715363 -7.050657 -4.145971 3.895025 0.17447127 -4.2979283 -0.45719647 4.6130786 1.4778204 -2.9302084 0.715206 0.8034523 3.4989276 3.601696 3.27599 -1.6207473 -0.8586267 -2.42343 0.0046653673 1.2628419 2.457755 1.7242608 -0.02669029 -1.9701357 -4.7472863 1.4496425 1.8126783 0.28982362 -2.608409 0.14378497 -0.57658184 2.5308378 1.408225 -2.304388 2.2110832 3.0604994 -3.0247507 1.5139576 0.18247837 -3.8225791 0.2902879 2.2787004 -3.311072 -0.6005495 -2.0755548 -4.6142173 0.56617326 -8.838512 1.3222402 0.879163 -1.1389258 -2.499906 0.4391649 0.8252052 3.9388478 -0.93388134 -2.5756984 -1.1584265 0.61647546 2.7171626 0.6601085 -0.33004296 0.310215 -0.29064384 -2.6474385 0.60950124 -0.4316622 1.228941 -0.1538549 2.4446404 -0.99147236 -2.868609 3.4469144 2.2738874 2.216883 0.12844291 0.5882723 -1.1779885 -1.5216777 3.156749 -4.018431 -2.8316653 -4.3271995 0.3560032 -2.7145932 -3.139022 -0.18909863 -0.8024955 -0.4343927 -0.2689855 -2.286821 3.1209707 1.5825874 -0.90636945 -2.284963 0.175011 3.881823 3.621128 1.4581629 -0.11027722 1.2116481 3.0686262 -1.2468046 -4.259768 -4.222807 -3.1120732 1.9534733 4.6716037 0.28852597 3.0739765 -0.7547573 4.397565 2.028561 3.4647646 1.7498096 4.3878913 -0.70054746 1.7151363 -4.1567593 2.9585428 -1.071563 1.5354902 3.4173841	4-octylphenol is a member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has a role as a surfactant, a xenoestrogen and a metabolite.
10820562	0.026892833 2.1160748 -0.20821792 -1.881176 -2.3987145 -3.618537 -1.3465381 -0.13976784 -2.1007652 0.4276135 2.6881833 -4.558318 0.5290366 0.9667726 -0.6749305 -0.44619122 -0.6201439 -0.9983096 -4.3223205 1.9262667 -3.1165302 -2.6587424 -0.25979245 -2.8298297 -2.1361105 0.53591406 0.60874206 2.6572008 -1.2902315 -2.1103609 0.40935123 -2.4845564 -1.3403064 2.855681 2.5082 2.2870266 -1.2980926 1.7812207 -0.25273243 2.8175824 -1.3678542 -0.19952913 -1.307499 -1.3777566 -2.356567 -0.38239658 0.1569902 0.73625493 -0.600733 3.3465095 2.431891 1.0528302 -0.10753423 1.9334413 1.5379806 0.43689966 0.9064375 1.066967 -0.5765194 -1.4126294 -0.92978036 -3.5573535 1.763245 4.3245687 -0.74470925 0.6949917 2.6527958 1.2309904 -0.31139147 0.24097782 0.13429625 2.3917232 -2.5534046 -0.84459156 -0.8294782 -0.8045357 -1.9555774 1.2264526 0.30723155 2.0101216 -1.8279003 -0.357125 -0.6380755 2.668157 1.3779047 -2.5259783 0.042906553 0.87912637 3.9813714 -0.34788397 -0.043566056 -0.7539481 -0.38294804 0.93816185 0.09215981 3.0079873 0.051000997 1.1948721 -1.6367202 0.14432111 1.4045708 -0.56726915 -1.8109947 -1.6368383 -0.24520811 -0.90164655 -2.0952632 1.617677 -1.1547976 1.4329671 -0.8854823 -2.7838018 -2.7117474 -0.4187375 0.2629375 -0.1795905 0.07451473 2.8529556 1.4407288 2.045621 0.99103856 0.9727307 -1.8662162 -0.16025417 0.9655696 -1.9532704 3.2451565 3.8235183 -0.7910682 0.041422844 3.4470487 0.28625065 -3.1318028 1.7107109 2.434253 -0.38801628 -0.3894441 0.58890104 4.983936 -0.4303642 -1.9009643 -0.3097706 -1.414175 1.725752 3.279999 -4.7017508 -1.043849 0.86481845 -0.25842604 0.58567005 -1.1139655 -0.532878 -4.122881 1.1467867 1.0796618 -0.16373138 2.3303547 1.9727097 2.4902878 -0.98642904 -2.7077298 0.681938 -0.41288543 -2.6227438 0.504331 -0.7924423 4.0301347 1.6553738 -1.7198318 0.3498028 -0.66349703 3.616618 0.51525575 0.8583061 -1.9625286 -0.39679676 4.363588 4.0918336 -3.030952 -4.649784 0.9935845 -0.65043235 -3.0554712 1.38447 2.3712475 0.4271675 -1.7085348 0.7127446 1.7260844 2.3623722 1.6700578 2.9643958 0.95983136 -1.6209271 1.0323671 -0.047932893 1.9732805 1.0580353 0.14196217 -0.711076 -0.4264518 0.7948997 1.2291838 1.833607 -0.11093894 -0.81259584 1.0852945 0.3512217 1.8400983 1.2184286 1.4921285 -0.83551264 0.46934992 0.4112479 1.2734683 1.3023047 -2.273126 -0.765194 1.7885072 -0.5654998 -1.024361 0.32804513 -1.3449486 1.9022086 -4.6714253 0.4483993 -1.4309297 1.8318372 -2.1818213 1.9915849 1.2646898 1.8817394 -1.5108508 -1.3319447 2.3092463 -0.3930603 1.2822882 -0.5857884 -1.5678828 -1.0448097 -1.2668413 1.1079333 1.563156 0.017012209 1.4933207 -0.8871739 -0.9119824 -1.1471738 -2.095477 -0.003780201 2.2278523 1.0450397 -1.2248049 1.4580364 -0.4715777 -0.76737267 1.1102164 -0.041542925 -0.094188206 1.0645804 0.7699651 -1.4752097 -1.0214123 -0.5488528 0.20776626 1.3731896 1.9195974 -0.2435626 2.349383 -1.7718712 0.8995345 -1.6649048 -0.69575286 0.5380626 2.7432904 0.89961886 -0.13403177 -0.66765416 0.38215283 -1.0243483 -1.9039509 0.8667444 0.31902683 2.016028 3.4108078 0.3353157 -0.22735786 0.3190081 1.59035 0.57603693 3.4366908 -0.55736244 2.6245666 -3.7293077 -1.5228274 -3.4984894 -1.4243485 -0.194914 1.2428725 1.4550947	(2R,3S)-2-hydroxy-3-methylpentanoic acid is a valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD). It is a (2R)-2-hydroxy monocarboxylic acid and a 2-hydroxy-3-methylpentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3S)-2-hydroxy-3-methylpentanoate.
135761165	-0.9154364 10.195035 -1.895299 -7.4774127 1.4583858 -9.848224 -6.918135 9.326113 -1.9301507 4.173581 7.179677 -9.95171 1.396415 7.0049243 1.0602978 -6.6252146 -0.22779447 0.42045993 -13.898052 4.00904 -10.78292 -6.98793 -7.3236847 -10.026124 -3.8865752 1.731974 2.3115087 7.5188093 -2.1824849 -9.555388 -0.6099568 -4.426945 4.4368587 8.293566 4.821886 7.1033 2.1077204 6.453488 2.522142 3.4979773 -2.4462025 0.23473783 -1.5794233 -3.8700433 -8.357186 -1.0974545 6.209287 -0.15779832 -2.1414447 5.3976007 10.735128 0.17694029 4.8519783 8.494876 3.6416297 -4.4775558 2.521404 -6.559713 -6.5289483 -1.5901939 -0.4440151 -0.36813238 3.6439228 1.1606725 -5.4076605 3.0750186 2.4628947 3.1726074 -0.31104454 2.162598 1.7993461 3.3829544 -9.720458 -2.129152 -6.867406 1.282191 -7.1755495 3.5620024 6.0731306 8.1184 -3.3769438 -9.831064 1.4947218 4.017419 -0.5223887 -1.1503615 1.7074003 4.6932235 4.843387 -2.984811 -4.4357004 -3.1426506 -0.5641355 2.234636 -1.7745882 1.3909192 1.9389552 -2.9450161 -6.760137 0.90272224 -1.1225156 -1.8759286 -9.096561 -4.3665905 2.905633 -2.4784446 2.2265823 -3.1895876 0.878873 6.9828024 -7.242265 -5.505123 -7.6252227 -3.0394554 9.616393 -3.8675 8.044814 3.4318528 5.085135 9.559222 7.4633493 -4.604842 -11.161455 -3.531271 9.725174 -6.574996 14.775757 8.98181 0.32720917 5.4002657 11.182033 0.8967019 -12.596452 6.6826396 11.68342 2.4612827 -1.7748573 -5.6208124 12.748905 7.613692 -0.012156963 -5.4578843 1.2860405 11.516234 11.114722 -8.550686 -2.7802572 7.6589546 -11.644004 0.70974845 9.454472 -0.819769 -17.204098 0.10083718 -2.5299673 -2.7822065 11.023447 2.131652 4.8320436 -8.996254 -6.0129256 -0.778945 -9.535133 -7.47652 7.0986094 -12.214636 13.323617 6.5016737 -5.022084 -1.2773006 -2.0233195 -3.8468606 8.808687 -3.204894 4.616041 -5.016276 7.9509 2.9792824 -2.778215 -4.3555512 9.196771 -3.3760877 -2.145206 0.63151973 8.661054 -1.2375864 -6.7133217 4.677821 1.555364 1.1909997 15.2574415 2.9469314 -2.5073664 -3.8262799 -9.4267845 -0.673539 0.40760967 0.19617349 0.3431183 -4.4773674 -1.7802774 -10.686226 3.8990207 8.29942 -0.12674505 2.876582 4.6078353 -1.5860459 11.109743 5.2678967 -0.9823675 9.158405 5.039624 5.7541766 8.184844 5.0151954 -4.7032423 4.255188 -0.5456946 -1.4999909 2.4717839 -13.147896 -11.566201 0.40707454 -13.168422 -0.94683903 7.3422537 -5.9064627 -0.9773419 -3.8831604 -4.1063523 8.293147 -4.425872 -5.2763634 0.16447341 2.862901 4.7554755 -1.180309 5.51034 1.9776918 6.2393956 -6.982182 -5.858695 -2.3771884 2.165635 -4.8040447 5.675956 1.5948946 -3.3430245 3.5019479 9.53745 5.519501 5.2182126 4.0608397 -6.8096375 1.9608582 7.759577 -8.671163 1.2744046 -8.484131 0.24563423 -7.116375 -5.9588423 5.7904973 -5.910187 1.8813375 -1.4360038 3.0957153 4.663135 1.0911595 -0.5036729 3.9100657 6.6560917 9.232166 13.424864 -6.3646464 6.8893557 1.8292755 -2.2811131 -0.9604126 -6.926737 -6.246883 -1.883963 4.909631 7.311692 -3.9948485 2.565054 -1.4682232 4.056548 -5.6896796 8.676626 0.8076772 8.181105 -5.474544 -0.66480005 -7.316976 1.7626283 1.8484545 1.874999 3.7124772	Folate(2-) is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has a role as a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of folates. It is a conjugate base of a folic acid.
25137931	-1.3416197 5.429273 -0.5820776 -1.4432404 -0.2054455 -10.927794 -1.676656 3.035586 2.4929595 2.8843124 0.9885745 -6.032383 -3.2334635 3.6216757 2.7541978 -1.9950433 3.750892 -1.5785389 -11.354437 5.0487328 -3.829281 -7.4246283 -3.8362603 -6.159787 -1.9350154 2.1797214 0.77525765 5.971032 -1.190756 -6.0376167 -0.7725464 -2.6123638 3.2792943 5.6426544 4.8421497 3.0044866 -0.31401283 4.7947493 1.0261585 2.404257 -5.9883423 3.2186546 0.551818 -2.2322788 -3.5171573 -0.12017612 2.7442517 1.166798 -2.4194891 8.7237625 5.877771 -0.44402528 4.758637 2.688904 5.0355053 -0.7157921 -3.5173163 -0.5698912 -1.9525399 -0.3851006 2.3910267 -4.617925 0.35633737 2.6743243 -3.4340534 0.86283785 1.7204561 2.197125 -0.23796478 -1.260894 2.146206 3.2948918 -4.542724 1.7586389 -1.0182532 -3.7776394 -8.010678 5.0916247 2.5059187 4.163231 -1.5302627 -5.6647925 -1.3068296 1.5510018 0.9038466 -1.6811225 3.0172575 0.49334124 4.7838874 -1.6695604 -0.83365875 -1.8604877 0.453543 2.5003173 0.21503052 -1.2057992 4.0877857 -0.5340183 -4.071592 -2.0318406 0.9905711 -1.8845279 -7.640311 -1.6802855 4.3543825 1.300731 -0.7045106 -1.3190339 1.3457371 2.696782 -2.071142 0.15448838 -1.7264644 -1.7600422 6.7508273 -4.340258 2.215825 3.2585368 3.615927 6.431781 3.7500658 -0.4832309 -5.474126 -2.6913383 4.572482 -8.106632 7.9820065 6.174503 -4.059816 3.8994806 3.57752 2.5581248 -8.10823 6.0169 10.020327 2.5325086 0.021594994 -2.5412667 7.5222735 7.3902783 -3.8293421 -0.5697928 0.9196261 3.3513772 11.23373 -6.260575 -3.9372747 5.69983 -7.030583 2.4627397 6.7395716 -1.4427562 -8.751953 1.4977412 -0.0080483705 1.9941756 9.197385 3.2840624 7.9357147 -5.3615766 -8.170349 0.037674338 -3.2012622 -2.7399042 4.396905 -3.6522896 13.525829 4.395098 -6.5394425 -1.4901447 2.4580164 2.6088283 5.7702475 0.0011866018 -0.25588635 -0.20383093 6.7758107 5.5190687 -3.4814687 -1.2508459 1.2592194 -0.29234213 -7.370889 -0.6974818 2.702875 -0.16326936 -2.8506413 -1.0716443 0.5053934 0.86834013 6.0827413 1.5235083 0.7928381 1.5350983 -3.4837267 1.4033242 3.5223668 2.195065 0.56168395 -0.62744117 -2.4182625 -4.723902 1.7672215 6.273386 1.2255187 -0.19194156 1.6167533 -0.8025032 3.5528812 4.672397 0.33825248 3.3814504 -1.0080163 -2.1163268 1.93729 2.2742257 -3.3348315 0.18930282 3.4712296 -4.3699555 0.79952157 -1.8615524 -5.5853863 3.0574207 -6.3539534 -2.0197256 -1.2869282 1.0616504 1.4465408 0.000101059675 2.2475333 5.5092754 -0.06968485 -1.096472 -2.021844 0.9012913 3.8988876 -0.35667098 -3.7931855 -3.036275 -1.7335553 -2.554755 -3.6616285 1.1513284 1.367631 -2.3018818 3.259721 -1.0164561 -3.6612086 0.39964578 4.5179257 4.6700406 -1.4773389 2.0279524 -0.24150763 3.7202344 3.1270452 -6.3116264 -1.9841467 -2.9485993 -2.8300369 -4.8279524 -1.3364699 1.2636096 -2.6702003 -1.1239588 2.1515353 1.0124712 3.6974444 0.23767573 -0.04930015 -0.08950506 2.0767636 5.14413 9.198995 3.2692509 0.18205662 -0.48104364 0.8542655 1.9621707 -3.5062485 -3.0019028 0.050975867 1.7423315 4.9446387 -4.703609 -0.13402264 -2.202742 6.2888613 0.8273325 3.5991375 -1.1996508 8.654503 -1.5174506 1.6549106 -7.4293423 2.2098615 -1.8805434 4.0046554 5.718789	Dehypoxanthine futalosine is an analogue of futalosine lacking the hypoxanthine moiety. It derives from a futalosine. It is a conjugate acid of a dehypoxanthine futalosinate.
9543986	6.8639326 11.060933 5.261684 -16.828377 3.428397 -10.8628235 -8.277769 13.350847 -12.703626 8.367453 14.209244 -17.221443 5.007961 -9.063859 -4.843999 -10.115684 -1.1951272 15.082231 -20.791267 -2.804074 -10.815457 -5.892618 2.8868845 -29.064575 -5.6932917 16.000278 0.73547155 20.237865 -14.604687 -13.157462 2.4976578 -12.4230175 -3.8332942 12.854488 16.292885 12.70553 -11.4677515 31.98573 -3.825841 17.100483 -5.513152 -19.842518 -1.9383059 -7.7033243 -23.431139 -0.7658414 -6.4495144 9.033918 -2.4477985 15.02429 17.492922 9.547086 13.463893 13.264523 10.942503 -17.110813 3.7273896 -4.2114305 0.5349233 -6.5425572 -5.0033355 -25.09273 1.2178273 29.593782 13.823403 2.3301249 -0.82988554 -3.918385 11.387053 -4.361258 -0.5519664 -4.022103 -11.955237 14.255422 -5.657749 1.1211886 -4.19474 14.936096 4.129808 4.419093 -15.732793 -3.566826 0.79782027 16.938164 5.5737157 -0.109180585 7.755949 8.761718 28.752193 -16.06782 7.0658216 15.167818 14.143258 -2.2801871 1.1714095 -3.204494 5.864449 -1.5174879 14.442608 16.481667 12.425066 9.926346 -11.431828 -1.642848 -23.069574 12.157817 4.829092 0.7625436 7.552246 21.975128 -9.568107 12.315952 -20.279758 -3.9376235 1.4757584 0.67542744 -5.1273584 9.602759 14.599409 20.693913 27.401117 7.3281555 -13.160752 -2.5582628 10.358129 -36.10756 17.493826 26.071762 4.517082 16.905539 27.273066 -16.824827 -9.353462 11.075792 17.402481 -5.168562 9.77829 8.362102 30.812784 1.1608332 -16.20541 2.4727488 -0.5835658 10.373366 25.51965 -36.589542 -11.37496 25.010805 -19.57543 3.4661996 6.847578 0.6124968 -16.174843 6.2979875 -12.399377 8.807904 14.048996 25.16611 36.248726 -3.0301492 -26.165188 5.615105 -13.380366 -17.919157 17.931412 2.2316551 14.306486 23.205132 -13.021161 18.220041 11.57765 20.659107 -4.632563 4.1350737 -6.1183114 -1.547343 32.238407 11.972781 -29.252945 -29.630585 3.8753932 3.5068657 -11.399746 4.0083675 16.805504 11.040832 -5.653022 2.8174455 12.028657 20.826067 4.420603 31.265356 -5.3237157 -1.310148 -0.6681566 1.7233795 4.61769 17.41553 12.075727 4.9941826 -17.211697 -2.0946074 7.8097444 8.807323 4.0711813 -17.343601 2.76483 1.2628114 0.26417065 3.069788 -12.052237 -2.068412 13.819747 -22.687721 1.3445098 -2.4796448 -15.556748 -6.441739 22.540081 -7.36704 -8.270369 16.162489 -14.586039 12.316952 -43.836853 7.041857 -12.165561 1.6083578 -16.058754 16.29704 3.0893312 5.4337845 -13.092201 -13.997788 3.0201962 3.4399827 29.10441 -0.18972541 -11.503809 1.113118 -2.4549906 -6.040951 8.405371 -5.9693584 6.386243 7.456924 6.455681 -4.9473324 -9.26664 19.210175 14.697702 -3.1098683 -4.0251946 2.1506011 4.5706778 -7.4331493 15.411347 -17.595476 -15.646853 -10.35649 5.442572 -14.139675 -1.400502 -11.386842 14.474621 -0.4582039 0.17783622 -15.032085 17.863708 -8.197902 -12.776765 -9.632922 4.893266 7.096235 1.8816031 27.914062 -10.487206 -10.910879 18.037788 -9.740284 -13.033524 -1.323088 -7.976364 -5.450777 20.359858 12.088647 5.2865577 -6.2230473 15.103314 13.60606 20.698063 6.7877502 15.455319 -0.5786381 10.469551 -16.614555 13.67726 -1.5677243 9.105178 12.765809	1,2-dipalmitoyl-3-palmitoleoyl-sn-glycerol is a triglyceride in which the acyl groups at positions 1 and 2 are specified as palmitoyl while that at position 3 is specified as palmitoleoyl. It derives from a hexadecanoic acid and a palmitoleic acid.
68756	1.2814887 5.19884 -4.195896 -2.0008845 -1.7261302 -3.7223055 -3.7938 0.75326014 -5.1375413 3.6693666 3.944378 -6.004779 0.8627403 5.4399 0.8600777 0.5200552 3.3593347 -0.5961293 -6.327196 4.7866864 -5.5641975 -1.6134312 -2.5987253 -5.2973747 -1.9213781 0.3774921 -0.47263545 7.675258 -1.7335272 -3.143349 -0.4619887 -0.18956009 2.3862545 4.3323536 2.9046934 1.859683 0.2778278 1.6440705 -0.9231754 1.9513941 -4.5137577 2.2032125 3.182517 -0.59545684 -1.8584788 -2.1619973 5.969596 -3.1147792 -3.129295 2.7480965 4.4881806 0.592623 1.0060698 1.2150054 0.6017193 2.102829 -1.895921 -0.15979826 -2.2491977 -0.3322807 -0.097526036 -2.5634212 -0.9327096 3.590017 -1.4801022 2.0420852 0.99774694 1.4951434 0.0054536182 0.451503 0.1889436 4.384553 -1.3113652 -1.1776006 0.018725388 -2.5042138 -3.7899585 5.9619646 4.981566 4.741647 -1.1269121 -3.9366817 -0.3916921 3.4465315 0.9567219 -4.76401 0.13756695 -1.9958247 8.504069 -3.051312 -0.21218598 -5.305884 -2.5589366 2.2299287 -1.0931036 3.6480796 -1.0258228 -1.7374014 -4.5720806 -0.19280452 0.7006669 -5.0896716 -5.963233 -2.5875828 5.51834 0.73904234 -3.619494 -2.1501698 -1.8377284 3.2588174 -3.1221845 -2.3171828 -1.752505 -1.1057214 4.435172 -4.1812544 2.3082182 0.5827495 2.181921 4.813425 -0.3324294 0.42220497 -3.7801428 -1.9751763 5.190292 -4.7603526 5.5109296 5.686555 -1.2378899 2.2261102 3.773749 1.1440408 -7.8208 2.3710833 5.000731 1.247576 -0.3615962 -1.744939 3.8211565 2.7419798 -2.8117218 -0.073861614 0.7226528 4.371143 5.9653454 -3.552884 -3.0299745 3.964081 -4.237874 2.3252487 2.2081785 -3.6090426 -6.939244 1.6911505 0.3809311 -1.6266304 4.1109514 1.3386345 0.7314798 -4.505625 -2.7701097 -0.23313516 -3.7334206 -2.425677 -1.0303787 -3.9460518 8.141497 2.8251047 -1.2200109 -3.0530095 -3.307427 0.35603216 4.0003767 -0.2838279 0.14770558 -2.1754136 2.5197399 2.2064865 -4.2783556 0.005100131 4.8367996 -0.5520022 -4.7654753 -0.64362997 3.9604874 0.86173636 -3.3252146 0.1789704 -0.1293228 1.2418052 6.062285 1.5155624 3.09641 -3.4578273 -4.394554 0.23551002 3.6965277 0.26172492 0.3946877 0.037578076 1.2331567 -4.470577 2.8172798 3.6468835 2.9827156 2.1566153 0.29635483 -1.3678566 3.3922625 3.58316 -0.053638354 2.743906 0.22179094 0.4327246 4.6552134 2.5037808 -1.6984154 -0.22159845 0.016590089 -1.0254006 3.3148122 -5.0894365 -3.6575267 -1.7013661 -5.5541787 -0.16395947 1.9455853 -1.6562996 -1.6340061 0.43739724 1.391717 3.969915 2.0827372 -1.0094509 -0.73804235 1.2646391 -2.091592 1.2261386 0.40835568 -2.4658155 -1.0620846 -5.3852763 -2.8450491 1.5883355 -2.7091787 -2.1200607 2.345542 0.85064054 -2.7676113 0.8086821 2.651853 4.916283 2.81891 1.9502468 -3.5911808 2.3625128 4.374808 -4.291037 0.4395694 -2.4740453 -2.971172 -1.4017344 -4.11224 0.7885853 -7.1743855 -1.3264388 -0.10506579 0.040551662 3.4805117 2.550644 -0.11037348 -1.6706756 -0.59669137 7.069032 7.584721 -4.878085 0.66864073 1.5254518 -1.7209861 -2.875786 -8.880044 -5.9731236 -3.2981591 4.282896 3.4847252 -5.360354 -0.47543752 -1.2746296 5.5243225 1.216817 1.8808136 -1.7390451 6.302205 -2.6465535 -0.024005666 -5.530013 1.1632701 -0.5679907 0.88824314 3.6892345	Ximoprofen is a monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has a role as a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid and a ketoxime. It derives from a hydratropic acid.
121231421	1.4852761 7.4465747 -1.7423058 1.7214928 0.2768077 -11.101815 -3.276334 -0.36964408 4.5848055 4.0493407 -0.42688465 -3.9404233 -7.0290685 5.3643794 0.39002275 0.26208693 4.4521737 -3.2361884 -15.908116 8.295692 -4.3784823 -9.343089 -7.5888243 -2.1535625 -6.3248825 3.2051334 -0.92486346 5.3184023 0.40796372 -2.5396504 2.2631202 -1.1298256 2.661918 7.7198834 12.797155 -1.7735041 -5.802852 5.388411 -1.4509306 -1.1107653 -7.3192415 2.4116986 1.2467132 1.8336937 -2.8480113 -1.1165397 -1.168429 2.9805737 -1.6368375 11.212203 3.9732466 -3.7476795 5.6068664 0.25942257 6.161066 1.4729681 -2.6341178 4.553923 -4.021708 -3.471428 1.4979515 -3.7289774 0.47797698 6.699991 -4.0991726 -1.5186168 2.5690546 5.6333447 -1.8938292 -2.5857124 0.6629875 5.186798 -6.842308 0.357726 1.4144835 -4.788473 -8.845422 9.317665 2.225198 3.664178 -6.906738 -5.2227893 -2.0039425 4.6403217 3.4514089 -3.3637667 4.5823226 -0.5889346 8.248986 -5.071457 0.0024706759 -0.47525096 -2.4547484 1.6283332 -4.1108627 -1.9303093 2.668103 -0.21994504 -0.0375605 -2.1328769 7.1821704 -1.7448287 -8.616499 0.27889115 8.760894 1.8765154 0.039634824 -0.38123542 -0.84920937 3.779543 -5.1195846 1.7099651 2.1923232 -0.6712798 11.931534 -6.6693006 -0.79345375 2.566723 6.665407 5.50557 4.5821295 0.6756251 -10.712318 -1.0266342 4.262583 -11.257022 12.553982 4.161064 -8.617089 4.292657 3.1093495 1.5407879 -7.4894195 9.897379 14.925921 1.3836715 5.5030217 -0.18920821 6.1977787 8.246708 -2.351852 -1.3500195 1.7066696 2.9191482 11.722861 -1.0237342 -6.4913797 12.893115 -8.265616 2.1576114 6.5305686 2.83319 -4.347078 0.47378674 -1.8213624 4.027185 13.532286 5.736965 8.620462 -3.7928295 -10.156292 -0.56818503 -7.0940857 -0.028882017 1.7773207 -3.2884102 17.530344 4.518562 -5.858865 -2.5065851 3.1314902 5.563636 5.238347 -3.415465 -0.7740495 0.6304672 6.120228 6.7633023 -0.73060143 -0.49367684 -7.1364775 1.7602315 -6.429979 -2.360423 3.3446786 -2.100383 3.2431428 -7.383896 4.966551 -0.43510324 3.340374 3.9074483 1.7288882 3.133057 -2.2099385 6.275412 1.3884 0.6647242 1.4600033 2.1903586 0.28742504 -4.0824647 4.856267 7.1646914 6.102201 0.8274372 -1.2648834 -0.48765647 0.035906646 4.7070494 1.7663767 0.09153421 -3.835831 -2.1825464 -2.0292654 5.807606 1.0373586 -1.0088085 0.13392557 -3.8064835 -0.8159666 -4.122318 0.60606813 6.6888833 -4.055653 -8.23528 -8.240837 -2.5390117 0.86710036 2.7477515 -0.105782226 1.7249154 3.0427856 2.906628 -1.4393617 2.9503553 7.769474 -0.27988064 -5.546817 -3.9617136 -3.1001775 -3.897123 -1.4419363 0.627662 2.957528 -0.21459462 0.081788436 -3.0522647 -0.72907895 -2.3941357 2.7073615 1.6604576 -3.7400806 5.2372146 4.634595 5.852539 1.5684477 -12.06447 -1.3841584 2.1418865 -4.7656393 -2.7563612 -0.55527234 -2.0941162 1.8514379 -4.3047605 5.840167 3.8617206 5.8741593 0.5695915 -0.37265235 1.1850251 -0.24940977 -1.7413623 8.518902 5.69132 0.45393652 -5.129252 2.9742236 2.8810883 0.4398574 -5.3378587 1.9832978 1.1164774 4.953606 -8.37925 -4.753538 -0.8379042 6.139195 1.690236 1.1735352 -6.3952093 11.294904 -0.6569988 1.8963976 -10.333605 1.1476648 -2.6379929 1.6330578 2.8830786	4'-oxolividamine is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-2,3-dideoxy-alpha-D-erythro-hexopyranosid-4-ulose derivative. It has a role as a bacterial xenobiotic metabolite. It is an aminoglycoside, a primary amino compound and a triamine. It derives from a 2-deoxystreptamine.
13425168	0.089034334 1.9476 -0.43191275 -1.4066079 -0.5226625 -2.7893229 -0.76752555 0.7620185 -1.6084313 0.77638733 1.0563304 -3.202799 -0.38918623 -0.109436184 -0.3454563 -0.8441444 0.20217893 -0.51795727 -3.4775462 1.7177203 -2.1086416 -2.4066362 0.5614134 -2.8315053 -1.0044197 -0.08158225 0.75746566 2.2394934 -1.3407689 -2.3457315 0.12679827 -1.9262068 -1.2770563 2.5341616 1.7431706 2.0734959 -0.67865086 2.800075 -0.13492982 2.1222224 -1.7496749 0.40051875 -0.46395913 -0.37028876 -2.7697582 0.03875032 -0.19825096 0.87527335 0.17558187 3.0469832 1.5894247 1.401204 0.9856665 1.6726301 0.5255109 -0.26712206 1.1185037 0.63895917 -0.49562493 -1.631259 0.4855539 -3.4207544 2.1447115 3.2755208 -0.24854565 0.107322276 1.6948117 0.014268413 0.25468066 0.40469265 0.45083648 1.3388871 -2.0283842 0.5591156 -0.75688225 -0.245729 -0.985934 1.358674 0.7574835 1.2020642 -1.771263 -0.89009964 -0.23115912 2.0337021 1.4240983 -2.1874006 0.28057405 0.8688822 2.88826 -0.32422742 -0.11132909 0.6817841 -0.17247047 0.62668747 0.31158435 1.401853 -0.22768262 -0.043357328 -0.38643625 -0.3455291 1.1288613 -0.3995128 -1.9947387 -1.8296694 -0.5827 0.09309835 -1.6290491 1.3081912 -0.87693274 1.6144842 -1.323684 -1.0976043 -2.6504676 -0.8139266 0.31207916 -0.35981473 0.09939322 2.585794 0.8366202 1.65498 1.2554973 0.647172 -1.8234165 -0.6077516 0.6024736 -1.4769568 2.4062152 2.9666657 -1.2313389 0.54427767 2.7577558 -0.029156685 -2.529501 1.6422982 2.04434 -1.0002449 -0.2084583 0.59653914 4.657609 0.24415147 -1.9047428 -0.63562226 -1.3911276 1.5803204 3.1326463 -3.830334 -0.6906067 1.5220634 -1.031412 1.1425251 -0.011935934 -0.5450758 -3.5872855 0.92012876 -0.009573281 0.28990215 2.6917086 2.4840257 3.190703 -0.8788266 -3.234086 0.29767925 -0.8241911 -1.9075823 0.9727424 -1.191508 4.0624847 1.3476993 -1.7341136 0.98403263 0.3013331 2.8381138 1.265492 0.6299796 -1.1183223 0.5439517 3.745613 2.8196156 -1.8716542 -3.381599 0.672964 -0.6790996 -2.7877166 0.7763829 2.1794353 0.63713425 -2.1802108 0.62599456 1.6426034 1.9634333 1.9210794 3.059795 0.08380223 -0.028125396 0.26907077 0.5331968 2.193974 1.0028884 0.67919135 -0.32240656 -1.0689121 -0.28432855 0.78673613 1.9578986 -0.008384567 -0.7510011 0.72450894 -0.18345672 1.3142046 1.5606099 0.86973685 0.32409826 0.83848953 -0.8662532 1.0249169 -0.032207906 -1.8288475 -1.6690649 1.4960991 -1.0645103 -0.8453521 1.6167737 -0.90726197 2.4689322 -4.2604127 0.36928827 -1.3595183 2.2636456 -1.6153668 1.2444028 0.6977747 0.9846767 -0.79226744 -1.5913606 1.6140845 0.11942515 2.3283033 -0.067064926 -2.0875375 -1.081932 -0.13044234 0.54045856 0.9536793 -0.36773255 2.2702882 -0.54056025 -0.47968608 -0.43716943 -2.1151986 0.041018933 2.5729868 0.9682787 -1.1606531 0.75935036 -0.61982673 -0.95451254 2.3327034 -0.65467626 -0.75642794 -0.19664301 0.9676956 -1.9534987 -0.10127711 -1.0399157 0.62041676 1.0320169 1.131659 -1.0587398 2.2179353 -0.93743676 0.38440278 -0.70221126 0.22205925 0.6783081 1.7976797 1.1970776 -1.0637151 -1.1159734 0.45253235 -0.83507335 -2.065875 0.85179734 1.1372283 0.84078205 2.292588 -0.02887202 0.517825 -0.1559708 1.530631 -0.40513784 2.7163866 -0.3667214 2.443572 -2.395126 -0.61410815 -3.831934 -0.32082096 0.018274851 1.2728417 2.036966	(S)-3-hydroxypentanoic acid is a 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration. It is a conjugate acid of a (S)-3-hydroxypentanoate. It is an enantiomer of a (R)-3-hydroxypentanoic acid.
66392	3.9908452 5.290454 -1.8962011 -2.7118073 -1.4816278 -5.960854 -5.5979867 0.4394384 0.16059977 4.7795954 6.0159893 -6.597601 -1.3971814 9.286016 2.5640607 0.69392437 8.037617 -0.8153498 -8.906007 6.5545125 -5.9739103 -5.4699802 -5.440845 -4.785657 -5.335909 2.7848017 0.1003052 13.394355 -1.6007084 -4.6669846 0.87817913 1.8231426 1.9662687 5.6910653 6.0407047 1.253111 -0.22228749 5.544862 -2.6577418 0.6544773 -7.1554627 3.3953195 7.1433706 -2.1712205 0.102422655 -3.5330727 5.043054 -3.5776703 -1.7893943 4.8994455 5.03445 -2.045624 4.2049165 0.4738018 1.8270868 4.76164 -1.3590035 3.2475734 -2.5101516 0.00863871 2.2818072 -4.5483875 -3.1950915 6.9304485 -2.2538095 -1.5410995 1.188018 2.2920976 2.1413321 -1.1918659 -1.7628574 3.6206827 -2.2451816 0.27755505 2.5443022 -5.4838376 -4.899884 8.673402 5.385915 5.2968125 -1.1423038 -3.7369711 -1.1541669 4.6845217 1.9026954 -6.4039774 2.59182 -2.6153522 11.399798 -4.3067827 2.2191656 -4.3852096 -2.678743 2.3585534 -0.494653 3.1203456 -0.6793337 -0.5802033 -4.157719 -0.92035055 0.7931666 -7.905462 -8.737341 -0.95000243 5.4242873 3.1793103 -6.079803 -7.188944 -3.7393444 7.14282 -5.264966 -0.092512906 3.054983 -0.7197006 6.983357 -6.2776804 1.207449 0.97190905 3.4101236 6.8948 2.6353662 1.6476077 -4.6488876 -2.5517163 7.867974 -9.690211 8.694874 5.5480113 -4.061598 5.501552 3.5651913 1.539188 -8.987339 2.4897509 8.688116 4.615978 3.4506078 1.5392718 6.5602975 5.8689055 -5.7869797 0.27311593 0.90309954 4.1372414 3.7155979 -6.046123 -4.950214 4.282477 -4.8964643 2.8042617 1.2208955 -2.3903952 -6.775107 1.446474 2.646064 -0.26989502 6.7708054 2.9971616 5.6402955 -4.730459 -7.425634 0.7749345 -6.385712 -3.3588238 -5.3881984 -3.9808905 10.017791 2.8525898 -3.7226138 -2.3771718 -1.2395419 1.288044 4.253806 -0.27070305 -1.3760053 -2.828172 1.0016954 5.522297 -3.6182191 2.7714531 1.4110798 3.5648375 -7.6032915 -0.750213 5.8184037 -0.046156332 -2.3477917 -0.32514635 0.36858013 2.8553138 7.606474 2.779571 3.752673 -4.372442 -1.0857645 0.7205327 4.871814 0.34766504 1.3181158 1.7984236 2.6003816 -2.0728986 3.727925 5.0280457 3.7997317 3.8922012 0.4668165 0.22758472 1.8864634 5.4152284 -1.1030309 1.8548375 -1.9956143 -3.947555 4.80134 2.8770847 -1.494478 -2.6398127 -0.09312281 -0.50672024 5.153078 -6.348825 -6.1144695 -0.10239592 -1.7006745 -4.470378 0.12861037 -0.19379985 -0.6619299 1.9848684 0.40837482 2.1554327 3.6666157 -1.526309 -0.982151 3.0464015 2.5510883 1.6605508 -1.5458772 -4.601625 -3.7246492 -4.353396 -4.5047026 2.2882097 -3.7030604 -2.747276 2.1850014 3.725994 -2.7017043 -2.9997582 2.5025997 3.4127018 0.4159247 2.391751 -2.3395984 4.552954 5.290028 -5.239417 0.2663491 -1.5338925 -4.524927 -0.87718534 -3.8874593 0.17859453 -7.4060087 -3.750745 -0.0835406 -2.2626505 3.448528 0.53851014 -1.2217602 -1.581294 -1.4555347 7.1931477 10.633142 -2.215679 -1.6224458 -1.442091 -2.5275168 -4.576003 -9.071305 -6.9965773 -1.1260766 2.2240877 1.6330593 -7.016423 -5.472161 -2.5555253 9.122708 2.6771247 1.7427765 -1.8617315 11.444325 -0.90431404 -0.31793502 -8.546113 1.4428476 -2.6171577 2.8306215 6.820786	17beta-estradiol 3-O-carboxymethyl ether is a 17beta-hydroxy steroid that is 17beta-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent. It has a role as a hapten. It is a 17beta-hydroxy steroid, a monocarboxylic acid and an ether. It derives from a 17beta-estradiol.
440587	0.12839517 4.6496983 -4.0729527 -0.35321015 -2.2127357 -9.114626 -8.116788 1.0691268 1.6131543 0.9413285 5.655182 -8.441752 -1.9132503 14.598724 4.3897057 0.974091 8.048837 2.83143 -9.601492 6.8214946 -2.9082506 -5.636069 -7.5407233 -3.6855435 -1.6571559 -0.3997076 -3.98031 12.634592 -0.09259823 -1.867189 4.7644124 -3.7568884 6.3361654 4.6978087 3.7093196 2.7373095 0.7871985 3.3427212 -2.9985783 -5.648071 -4.295941 2.6452918 3.4060953 -4.1449566 3.6623054 -6.7607226 8.747448 -7.3660097 1.8005877 3.5676358 5.903691 -4.858534 6.4151034 4.0009003 -1.5211442 3.5644667 -7.895846 -1.8509475 -4.714592 -1.013319 1.0188724 -3.2472742 -6.084735 6.436791 -0.034509562 -2.15836 2.3777945 3.5714264 -1.8846664 2.3096013 1.3662233 -0.91354424 1.9893856 -1.4882572 2.4170141 -3.946901 -8.980019 14.291314 11.225058 5.2712445 0.6244788 -3.8883739 1.3147749 4.067362 0.8590713 -4.3991437 2.721556 -8.469908 14.84475 -7.6550984 -1.8831792 -5.267973 -2.9563231 -3.085441 -4.755588 4.4848514 -1.8144999 1.3418384 -3.4289932 -0.7885643 0.41158202 -11.789716 -10.60051 -4.2560935 8.309326 4.680906 -1.260559 -4.911039 1.9376585 3.3784912 -3.1875741 -0.83832854 -0.29074103 -1.1868217 13.193126 -7.0361695 -1.5083234 0.66725016 7.8808784 7.4327183 2.99411 1.1576693 -3.4021983 1.8724729 10.545154 -11.75665 9.098888 8.92952 -4.359785 5.464071 1.7138653 2.5574594 -10.768715 1.4147351 15.09338 7.1326604 3.4741478 -1.3729881 2.9082713 10.090354 -2.3856897 -0.8132321 1.4696215 5.8969145 4.828986 -4.3566623 -3.5620408 0.88287836 -9.08681 -0.18366024 4.646569 -3.2324 -13.726999 1.3994743 -1.9573412 -0.46581998 7.1435084 -1.9939986 0.8598418 -7.26887 -5.279328 1.1150973 -4.637948 -5.156418 3.6627533 -4.5540376 10.627164 4.8668213 -2.1907787 -7.2615547 -1.9040917 3.484195 7.616199 -2.3735876 -1.1124775 -0.40643787 1.3871096 6.0558343 -3.978163 6.64447 1.7638171 0.22426824 -10.377666 -4.198788 4.550547 -1.9897064 -3.2902718 2.0225804 0.54215187 3.369807 6.6785703 -2.6916475 1.5977287 1.5877633 -5.6805606 -0.3066891 6.5249624 -2.3622825 -0.24890059 1.2409394 6.5499988 -6.7288337 3.4420674 3.6121836 4.2775598 3.0087614 0.13865009 -3.3767726 2.9950545 3.1035838 1.2450792 3.9723687 2.041092 -2.8735585 5.261046 4.6853194 3.0107222 -0.19266294 -7.099733 -1.169111 7.7263193 -10.515105 -6.264082 -4.8800015 -4.1772113 -5.8014464 4.738667 -5.3209715 1.6614109 -4.6773024 4.8803344 3.8834069 7.58289 -0.28156358 0.2060695 2.0461555 -3.5178616 4.1917677 -2.856686 -3.3832984 -1.1556323 -13.801947 -11.527093 1.9631145 0.30206525 -3.9478576 5.408659 2.9774246 -6.410515 -2.4249725 5.269889 9.463762 6.695347 2.4928973 -4.9544096 -0.46173298 6.32597 -6.913592 -1.1040229 -7.7210126 -3.133576 -5.620268 -5.0537767 4.0326557 -12.228344 -1.6045299 -3.2837305 1.7306247 2.6484914 6.1586785 1.8859478 -5.4500375 0.7830571 11.325709 11.5829315 -6.0914454 2.5995905 4.6571217 -5.383933 -3.5325832 -16.215618 -5.020736 -8.278465 8.827733 4.5585485 -8.225164 -0.549775 -1.6823872 9.135519 0.9943671 0.88299596 0.4432062 11.197837 -3.4220068 2.5538116 -9.547037 0.6844509 -4.843827 2.672187 7.543752	6-hydroxyprotopine is a dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position. It is a dibenzazecine alkaloid, a tertiary amino compound and a hemiaminal. It derives from a protopine.
25201856	3.2544236 2.589151 -1.5594224 -2.850981 -3.254222 -2.7650871 -4.008366 -0.4497304 1.4053751 6.7452435 2.311246 -1.7593954 -0.93648547 7.915189 2.4530032 1.5134723 7.5881805 -2.813214 -4.6840005 4.098264 -3.2584543 -7.913251 -7.25336 -1.2664211 -4.9278755 0.4800732 1.187407 8.845411 0.4812448 -3.5856476 0.77753544 1.5783445 -1.920474 2.6238472 6.8812513 -0.4347344 -0.9639073 4.1619163 -3.4522576 -0.07433641 -3.3767319 2.8950818 9.121413 0.479303 0.5066596 -2.5444818 1.0699697 -1.740887 -1.2451233 3.9979832 4.7985783 -3.7992272 4.484358 -1.0645871 3.0989552 4.441699 -0.041023266 5.0645695 -0.60537016 0.35933378 4.450575 -2.7798948 -2.369044 7.637515 -2.5729144 -0.46449614 0.66884285 1.1691122 1.6028259 -1.6938739 -1.4405395 2.5314155 -4.952521 -0.51570994 2.3065696 -3.697856 -3.3444827 5.2192097 2.954708 2.4244936 -4.3665237 -0.80045044 0.60693514 4.6603217 2.7904136 -3.971673 3.3017488 -4.0084114 7.4580493 -2.2488983 0.7690569 0.5853853 -1.2732117 2.9878507 -1.7344223 2.3334808 -0.046226457 0.25145155 -2.417673 -1.9558505 2.3219168 -6.3776665 -5.633884 -0.28727394 3.4020412 2.371896 -5.689276 -4.77856 -1.9096851 4.978945 -5.0259266 1.7485838 1.4073236 0.6401373 3.6645691 -5.307116 0.097010456 -0.14847907 4.4439206 4.576803 1.8543459 1.9478875 -0.7027987 -1.2225732 4.537015 -7.671371 5.384851 1.8982285 -3.4549644 4.974603 2.4984927 1.5270456 -8.504222 3.1453798 7.382977 2.2969818 1.8745297 1.4901588 6.941756 5.710205 -4.230152 -0.21163747 -0.4003227 3.5849042 1.8248037 -5.911815 -3.0171697 3.2535462 -5.248786 1.2801898 -2.785605 -0.929839 -4.615606 2.9354467 3.7842283 -2.226464 3.8318996 4.418027 4.5077734 -2.9627876 -4.3622384 1.6480215 -3.3074028 -2.599434 -6.138956 -0.98970693 4.319282 1.9572396 -4.0782614 -1.5069783 0.23152477 2.7873933 0.9308518 1.3343793 -1.3826066 -2.0104167 0.25056857 5.158829 -0.15132953 1.8876743 -0.83414674 3.2187462 -3.5142734 -1.0704829 3.197773 -1.6663067 -4.8596716 0.6999026 1.2147661 0.9291501 4.9815803 4.0159554 2.9134955 -2.7188585 1.454041 0.44577467 3.9786437 -0.48062035 1.6729711 2.8497486 1.9661672 -1.1916127 3.6341643 5.0873346 0.73800445 2.3691761 2.071359 -0.6272396 1.7587328 4.5021973 0.89361507 0.70715797 -3.4942617 -3.051181 1.2992023 1.9555492 0.20882174 -2.1726294 -0.26388967 -0.11359359 2.816956 -0.5590335 -1.7210764 1.3578308 -1.2804242 -4.11257 -1.9741744 2.0931692 0.37194702 3.210754 -1.0304934 -0.12917411 4.2358327 -3.9141927 1.9972858 2.4377856 1.4162391 -0.09470516 -0.87504417 -6.0620356 -2.5192003 0.32619506 -2.0624657 0.10586086 -3.0515015 -0.56057703 -0.18173154 2.6545918 -1.5300496 -4.1345444 1.0588334 1.8058133 -1.4003215 1.7438093 0.9467383 4.169717 4.0216637 -3.8213816 1.4321171 1.1344991 -5.777432 0.43830281 -4.0576086 -2.3532891 -5.1469855 -1.5398309 2.0010006 -0.5412145 3.0476356 -0.69983894 -1.931817 -0.35687086 -2.0692556 4.3850513 2.8241892 -3.527815 -1.5923519 -0.39330974 -0.7540375 -3.3488624 -7.81294 -1.3299748 -0.7269305 0.9727753 -0.6004418 -5.965565 -5.9133058 -1.0517081 5.358815 2.4789822 1.8289008 -1.6844488 8.104561 2.335155 -3.1600332 -8.4592 1.6486548 -1.6091342 0.35023254 4.5323954	3-deoxycapsidiol is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 1beta-hydroxy substituent. It is an eremophilane sesquiterpenoid and a secondary allylic alcohol. It derives from a (+)-5-epi-aristolochene.
3035817	-1.658622 9.770047 -4.945949 -1.8152238 -4.432684 -7.707687 -9.163889 2.5162442 -0.40618587 2.7341707 8.558112 -8.629365 -2.4718232 15.2230625 4.1576104 -2.132816 11.771178 2.2288144 -16.71409 7.022316 -5.317944 -5.0904074 -3.7748408 -4.655343 -1.6341463 -2.2189846 -1.6117636 10.309228 -2.892264 -7.1559935 -2.365152 -1.8897578 5.1444135 5.4753284 3.3848178 3.2294793 0.7064531 3.2013524 -1.7769768 -1.0835922 -2.1775856 6.3690333 3.5009189 -7.0778737 -1.6417462 -1.0707693 7.925099 -3.5384374 -0.9951719 1.0891886 8.887912 -4.137315 4.435827 5.9392405 -3.5090988 1.9545529 -6.3716636 -6.3286095 -9.380176 -2.3489115 2.4216456 0.7774925 -2.566982 7.84638 -5.6253333 0.6122091 0.028505988 5.705729 -1.3000233 2.5225575 -1.2896144 2.6572347 -5.5479903 -0.78613615 0.6210864 -3.2671852 -5.0879374 12.204869 10.91473 13.174656 0.7228475 -6.832494 0.77113855 5.6226406 -2.7606583 -3.4431295 2.2271729 -4.264109 11.714479 -5.540344 0.2648462 -6.2571554 -1.0010265 1.4441129 -1.6475643 8.585883 -0.3657347 -0.3604467 -7.452932 -0.27605245 -3.048677 -9.239038 -11.01375 -2.131854 8.957295 1.4215605 2.678035 -8.272891 -1.7220603 5.3809743 -3.6213973 -3.0621297 -3.9775982 -3.017666 14.306415 -6.8616157 2.3882003 -1.0265846 5.668035 9.152469 2.8366094 -0.8924252 -11.329531 -0.8286384 12.877357 -11.350126 10.027699 7.897543 -0.33666712 7.118157 6.827433 1.2161925 -14.677412 5.7110257 16.360168 4.572177 0.17131354 -5.3293543 3.7931185 12.785266 -3.9253478 -3.5092945 -0.90707934 7.6166935 12.723086 -5.3024893 -5.786741 5.1033134 -6.992578 0.50753146 9.420935 -3.425541 -21.163977 2.6025062 -1.7872814 -0.5707264 7.87432 2.9959545 1.6269397 -10.467459 -4.5649514 -0.7659127 -10.638525 -4.2844915 3.8396003 -7.5570374 18.151451 5.849498 -8.437966 -6.0126586 -1.7670146 -0.6763654 9.589392 -4.028673 3.641812 -3.3232737 4.3523197 3.2748454 -3.7101052 3.3593833 7.1993203 -1.2707365 -7.8935814 -2.2082062 6.4632616 -3.8086905 -10.077445 6.800883 -0.34603992 -0.31266347 10.436458 -0.7520333 1.1768959 -4.711156 -5.8877006 -0.98524994 6.4829397 -3.530045 -1.9105324 -0.076639734 4.740976 -9.315088 2.2134337 5.493052 3.4455533 5.2771516 3.780809 -5.139537 9.899835 4.953169 0.002927564 8.92105 -1.149724 1.2258234 9.032839 1.5957338 0.24888936 3.6676226 -3.053627 -0.89311814 4.476782 -14.477131 -6.1012306 -5.546534 -11.055879 -2.5946217 7.8999934 -5.4612136 2.9235413 -3.6081707 3.3982253 9.941121 3.6680806 -1.6232759 -3.8913805 -1.7280922 -1.8487805 1.219429 1.1794523 -5.367919 2.053009 -11.143145 -9.151777 0.68482757 -1.884831 -4.996096 5.108469 3.131864 -5.8906317 1.726925 6.2015758 5.535897 6.1147075 -0.6205892 -5.517874 2.3923485 4.280223 -8.039998 2.5419915 -8.030095 -3.287698 -5.2361174 -10.13828 6.11939 -10.032605 -1.3511518 -3.0137343 0.15889026 2.5756757 4.7277565 6.9489646 -4.218974 0.46802437 14.544575 15.182647 -3.351955 4.956408 5.9221864 -2.2484543 -4.235948 -14.1027775 -11.143202 -10.59604 8.606126 5.4399815 -6.7794 1.1013594 -0.69185966 9.0068 0.40560675 2.9614275 -1.1050397 16.791044 -5.291642 1.9241565 -6.682731 2.345969 0.18575355 3.396313 6.580318	K-252a is a organic heterooctacyclic compound that is a potent inhibitor of protein kinase C and is isolated from Nocardiopsis sp K-252a It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, an antimicrobial agent, a tropomyosin-related kinase B receptor antagonist and a bacterial metabolite. It is an organic heterooctacyclic compound, a bridged compound, a gamma-lactam and a methyl ester.
52951402	8.112571 6.330447 -0.70896167 -3.6952653 -6.0653214 -6.9531 -8.537263 -1.4186022 6.0112696 9.658816 10.17575 -6.8842316 -2.2878294 14.272538 3.8201602 0.42809018 16.016176 -3.057756 -11.9884205 5.2619195 -2.2275486 -14.741036 -12.379976 0.07613791 -11.191134 0.098131806 -0.36749962 18.289436 -0.05464118 -7.878041 4.4411316 0.68684703 -2.6004195 6.9327054 14.591508 -2.3100758 -1.6027045 7.713622 -4.205968 -1.9526612 -8.318874 8.032656 16.494738 -4.9465065 -2.681707 -4.393757 1.0673503 0.12911119 -2.9307225 7.744751 10.103637 -9.6073675 6.4080544 1.1426994 5.2074976 8.439514 -3.1429167 8.811037 -3.1564815 -1.1839274 9.730761 -9.025859 -4.639082 17.93172 -6.0270047 -2.4662693 4.4198384 2.5921285 4.7526345 -4.0769806 -6.421839 2.4881248 -10.134974 -0.20242624 4.5836506 -4.767437 -5.782413 15.320669 5.1939096 7.0616465 -6.873566 -2.7520523 -1.5026652 10.74576 2.3196235 -7.6125236 5.115232 -5.8510246 17.459042 -5.5135937 3.2871294 -1.1971425 -4.559292 4.1971364 -4.340968 4.851511 3.4105992 3.630083 -5.5963817 -4.889031 3.4514842 -12.192379 -9.857668 0.8290667 6.7287774 7.2459717 -6.664297 -13.95128 -4.3414817 11.798267 -9.059816 6.0950217 2.5083463 -0.9774222 12.1739855 -7.852454 -0.72382367 0.12749708 8.765595 10.7750435 3.7080333 4.5486746 -4.070734 -3.0842519 11.38562 -18.26214 14.491829 5.961988 -3.2510762 11.565756 2.5541914 2.8961473 -13.697643 7.4037495 14.262086 6.593245 4.6323304 3.4649634 14.384426 11.744289 -6.273263 0.061167084 0.7590254 4.973151 5.0283575 -11.420423 -8.423106 8.6430645 -6.8002253 -0.94596624 -5.168971 -0.24802814 -9.499716 3.485056 6.922517 -0.7275836 8.401395 8.098725 13.35882 -6.026744 -11.6079235 2.840597 -7.1799216 -6.334287 -12.523933 0.05895836 15.205662 6.2130013 -12.627567 -3.45236 5.6911693 10.625569 1.4357555 3.9716244 -5.391873 -3.4261267 0.032988667 11.242434 -4.052138 1.4480882 -5.5064955 5.6074204 -11.773868 -0.70770216 4.471595 -0.8657814 -6.1847906 1.582262 1.6680912 1.6668985 9.621146 6.755509 5.318277 -4.8191385 6.4465694 0.6642085 9.755942 -1.0305911 2.0777845 6.717893 2.0336535 1.6260829 5.325539 12.881875 4.999852 4.592328 8.122685 1.1131586 4.414669 8.970677 0.64911187 -4.174988 -7.970389 -10.176304 1.3438736 5.1790075 0.5511278 -4.5418596 2.470046 3.9506476 6.094334 -5.224623 -7.4301753 0.98738337 -0.35772854 -11.035238 -4.71104 3.594815 3.42547 8.476115 0.27477944 1.1300082 4.63671 -4.106557 2.3585575 5.9821606 5.6329393 -0.32452074 -5.6757684 -11.370715 -6.7960057 1.5349852 -7.063238 2.8112555 -5.9569254 -3.2822168 -0.018868448 6.9980507 -5.63828 -7.6439304 1.7499439 2.6085033 -3.8245852 -0.10289988 1.0145736 10.26679 3.91388 -7.5361924 2.70189 0.34550306 -9.39274 0.92666125 -5.7292423 -1.8031194 -5.766486 -5.682383 0.6111231 0.38406068 6.319628 -3.1454499 1.2275645 -3.5736592 -2.2948978 13.309276 9.577291 0.149408 -3.3592727 -0.56225765 -2.5902839 -4.1074915 -13.377288 -4.1993203 -1.3887961 1.5592151 0.71098006 -8.4905815 -11.340981 -2.3026893 10.849799 5.24018 7.698962 -1.4335971 18.371866 4.631318 -3.5369487 -18.44282 1.6497765 -4.6421313 2.0411804 9.404991	23-acetoxy-12-epi-deoxoscalarin is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.
57339293	6.864919 5.684114 -2.12096 -5.740813 -7.6253033 -5.9765716 -5.0501986 -0.3620243 0.3254358 9.748305 9.592458 -9.313881 -0.94059104 12.425753 2.9722505 -1.4454937 11.254439 -3.4419851 -9.606028 3.9402394 -6.918291 -10.914193 -9.461324 -3.058561 -9.935067 2.3928223 1.5480694 20.002096 -1.4024876 -7.50247 1.0254457 1.3110808 -1.8674886 6.81566 13.786223 1.4916127 -1.6436876 4.468811 -4.588552 1.7438295 -4.911724 1.0426878 12.781756 -4.255127 -4.1767073 -2.0630815 3.622325 -0.92390865 -2.5958397 5.587181 8.331757 -4.5902605 5.8967814 3.0919604 3.9442625 7.6286845 0.9980407 6.1382565 -1.1812161 -2.4399455 7.646906 -9.596641 -2.983333 12.397688 -4.8117156 -0.39655232 4.5767293 2.8944175 4.3350463 -4.5526333 -3.4077482 3.0304306 -10.417388 -2.5843332 3.3469 -5.2264576 -2.9608154 11.782806 5.4499745 3.1475117 -5.101217 -2.5957696 -2.9200335 8.873338 5.276132 -7.106837 3.9059055 -5.013775 14.2108755 -4.4974604 3.967073 -2.3046186 -2.5964997 2.1804738 -2.687248 6.495012 0.56267667 3.251592 -5.1571712 -2.5351856 3.1183727 -11.135085 -9.234799 0.029018126 3.5940783 5.581184 -8.732119 -8.356406 -3.6698923 9.582938 -9.11902 4.2473764 0.65059656 -0.8557115 6.7887034 -6.6193113 -1.7259041 -0.72166026 8.300451 11.406206 5.22069 3.858784 -1.3543959 -1.5440729 8.143039 -14.228526 11.662103 7.3703027 -4.955848 9.52659 4.9819665 1.4840186 -13.660675 2.9455662 10.567359 3.4503686 4.0782332 5.079102 15.18175 9.227682 -9.159203 0.11811801 -0.09760228 7.697937 1.8683556 -11.45248 -7.315679 5.823876 -6.0936565 -0.34425616 -7.6565833 -3.2703934 -10.882137 5.0193777 7.2444887 -3.4295955 6.093949 6.5815287 9.957146 -4.6556973 -8.735491 3.2886112 -6.4966993 -7.4845505 -12.432549 -2.684413 8.504718 3.680031 -6.0945196 -2.176723 0.26993892 8.050126 0.59299564 3.1848047 -4.8640614 -5.0525146 0.9627009 11.624859 -3.808158 -0.682973 -1.7286669 6.022958 -8.73088 0.22968668 6.2661443 1.1633677 -5.2418118 2.2382061 3.1979492 4.6414185 8.522562 9.412727 7.293666 -8.33162 2.3172498 2.1880903 10.048862 0.26744613 3.1637661 4.417221 2.6017313 2.091454 7.51499 10.12148 3.2680824 4.356287 6.6685123 -2.0472093 3.034413 6.3623977 -1.0770845 -1.5047537 -6.5245576 -7.9411726 4.275492 1.9571377 0.9097439 -4.6492653 1.9024616 2.8412964 6.127415 -3.9507453 -6.9975376 1.664767 -2.5023544 -7.157946 -3.395346 2.3036091 -1.363336 7.1692324 0.14704648 0.12377776 3.074514 -3.8874166 4.766724 2.7445326 5.095438 -1.282996 -1.9645606 -10.961915 -6.0614734 0.2597003 -5.507709 1.5185361 -6.518742 0.12134455 -0.7107016 6.6377335 -4.9881783 -3.5481613 3.8554907 2.068521 -2.0367596 3.0255969 -0.6381407 8.240052 6.577346 -4.3642 1.807861 0.93559337 -7.9500833 -0.24349916 -6.1067133 1.2383593 -5.6677246 -1.8390281 2.9869444 0.19016793 7.707931 -2.1415994 -1.8366624 -3.18917 -2.77308 12.122852 7.9233637 -0.80666983 -1.1328524 0.68320256 -2.129188 -7.638834 -14.381878 -0.3566972 -1.5726532 -0.3836009 2.5195572 -7.912598 -11.963424 -1.5935234 12.329792 5.680993 7.9614825 -0.5150733 14.637982 1.1740916 -5.6932487 -15.848879 0.9831803 -2.403753 2.797887 7.181485	4beta-methylzymosterol-4alpha-carboxylate is a steroid acid anion that is the conjugate base of 4beta-methylzymosterol-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4beta-methylzymosterol-4alpha-carboxylic acid.
5288337	-0.82310313 7.921971 4.2733474 -0.0828661 0.06706408 -21.266283 1.4336907 -0.54783195 13.647735 5.0389786 -1.0919504 -5.193243 -11.306536 10.481009 5.7478223 -1.0579897 7.0415115 -8.725622 -27.829683 12.651724 -6.8509836 -16.916515 -11.961245 -4.9305353 -10.730019 2.8075006 1.4903575 7.8790207 2.197254 -5.355659 2.7003636 -1.4262011 3.066573 9.391575 20.160604 -0.908567 -5.969156 10.668979 0.7701404 -1.1314402 -13.831398 3.856252 -1.2088013 1.510913 -2.1836061 0.19764134 -0.6111684 6.773831 -0.42760438 22.299574 6.929244 -4.6494207 11.063251 -0.16240114 15.711184 1.2028663 -4.7095966 10.760707 -4.655324 -1.5248587 4.2514143 -7.6419964 0.15147124 7.907363 -5.848452 -2.3059733 3.9397476 5.901448 -1.0836291 -10.0870285 0.25734606 5.3659005 -10.396332 5.6977625 1.7475413 -7.6543965 -17.875746 13.557448 -0.5548853 3.0028868 -9.762432 -7.655108 -4.5020947 3.1290343 5.5453315 -2.630507 10.310276 1.685903 8.378499 -4.4212723 -0.74113286 -0.9449435 -0.63730204 1.7595973 -1.8648193 -5.2383833 8.445789 3.0709598 0.87359345 -5.279993 9.9742565 -1.4979447 -14.412794 -0.72592247 12.366125 6.0004735 -1.547214 1.5223279 1.0339166 4.817905 -8.328753 6.2343793 6.644752 -2.5027921 16.509869 -11.179178 -5.02438 5.035349 12.050858 7.8417425 10.244565 3.435772 -13.207086 -4.4508314 6.5826993 -22.062225 16.59926 7.8254848 -14.714829 8.0852585 -0.8076542 3.9730377 -13.9380245 17.325855 23.60857 5.563145 7.0133085 -2.9376514 14.395627 15.841563 -9.4979105 0.091324404 3.9543576 3.984742 22.787233 -5.507316 -9.646262 17.672234 -14.214679 3.0337253 10.217555 5.311832 -10.461812 2.8608007 -0.85920155 6.6650743 20.64865 10.735859 20.364874 -5.606357 -19.874714 1.2814977 -9.439758 -0.02569677 4.483793 -2.4110086 30.841671 8.57311 -11.780166 -1.2673503 8.774466 12.557796 7.8720164 -2.6127372 -3.6766071 1.4012653 12.9051285 12.780682 -2.4489198 -0.025722355 -11.694621 2.723373 -11.381264 0.1501168 1.23801 -4.7861323 3.976547 -10.120166 3.3274493 -1.5210595 6.858319 6.61688 2.5473738 6.6432123 1.4067523 8.981805 1.68905 1.0446084 2.212058 3.296998 2.7396255 -0.58111376 6.710302 14.45193 7.0945954 -0.34398687 -3.429036 0.0044127856 -0.6477567 9.240798 3.3918574 -2.3755379 -9.945077 -4.496079 -6.138108 9.286181 -0.631075 -0.012747914 3.742664 -7.8500705 -2.9079695 -3.0603123 0.43723375 10.493966 -4.2398024 -11.512323 -11.034533 2.4933627 6.179815 3.1108146 1.756355 2.4585426 4.629819 2.9955015 -3.7943742 1.0264313 13.103445 -0.743699 -14.44067 -7.689064 -5.352577 -2.317573 -1.6808784 -0.11979997 9.57412 3.206107 1.7329758 -6.845694 -2.3607116 -3.8454003 4.2260966 3.5535824 -8.124712 6.2549295 8.346913 9.552475 0.43883795 -16.328522 -7.6114445 5.022656 -9.858339 -6.088889 2.1860962 -0.44586992 1.6763217 -4.8598905 8.012561 4.0973043 10.658929 -0.5934338 1.3277032 0.7978245 0.4869995 -0.85329187 17.212452 14.945798 -0.7478144 -8.07699 6.5828223 6.4527364 1.3496243 -4.903373 2.3589525 0.5107765 9.50036 -11.113466 -7.7524605 -5.879744 13.809237 3.9663007 2.6218865 -6.988713 19.98482 -1.418891 3.8562782 -16.449774 -1.7958163 -4.5145226 7.7832785 4.511907	Alpha-D-Galp-(1->2)-[alpha-D-Abep-(1->3)]-alpha-D-Manp is a branched trisaccharide consisting of D-abequose, D-galactose and D-mannose residues joined via alpha-linkages with mannose at the reducing end. It has a role as an epitope.
84746	-0.56554246 -1.1661556 -1.7009262 -1.2871082 -2.9321 -4.841203 -3.5575743 4.2176514 -1.5823754 4.668546 7.6589856 -4.453984 0.99222577 9.853745 5.336758 -3.1116984 9.37315 0.25663447 -11.402387 2.0436358 -7.0151157 -3.377222 3.5945597 -7.7596083 -1.7008735 -4.478598 1.0806787 9.689364 -7.0572276 -2.048254 -0.82113785 1.2582533 4.8666096 9.177199 0.19822165 7.1204553 5.0211 1.5197875 -2.1245306 0.7156548 -0.6414866 1.784523 2.381224 -5.3779263 -2.1082559 -0.3633249 12.043858 -4.80237 -1.0154943 5.973307 4.913916 1.7428886 7.0812097 2.544159 -0.99896353 6.8851414 -3.7547834 -3.4489095 -3.0741453 -2.5912328 4.2635546 -2.5357697 1.4589902 3.6479704 -3.4130454 -1.3116302 2.5927348 2.1861758 0.1415005 2.6989942 0.0747921 2.176731 -3.464074 4.0491743 -0.27006888 -0.90646905 -6.038619 4.6630836 9.744394 5.677187 2.4896965 -0.39539796 1.6322075 2.4924338 -0.026447715 -2.1655378 0.4310077 0.012210995 7.1074243 -1.8152996 -1.7812396 -6.791455 0.012085915 3.5705814 2.7079391 4.2763653 5.6524415 3.3050656 -2.559553 3.9428005 -4.347076 -0.98506975 -0.872763 1.2121658 1.453334 0.3993517 -4.422171 -0.13421412 4.8764777 4.365923 -9.927277 -4.404095 -5.34778 -6.6172442 0.8767755 -1.0380566 2.3957999 1.4634886 -0.35296595 8.604711 1.6025143 -1.4078066 -2.1966617 -4.834271 3.9572563 -5.787008 5.7892303 4.0872464 -0.37601995 7.381688 4.0497465 -2.4579818 -6.4068093 0.6514749 3.4654987 1.709371 -1.1265792 -1.0162582 2.3991919 5.5123134 -8.786345 -3.3275871 1.3744907 3.3737917 11.564819 -8.348279 -5.1408224 3.7622874 -7.1135154 1.713716 6.901916 -8.680738 -9.572065 4.1263103 -2.8880072 0.34369916 -0.50266236 0.47549492 2.3384771 -5.179349 2.3664563 0.72285706 -6.797477 -1.9224365 1.5108038 0.2829689 8.026208 6.391556 -4.05677 -5.6049857 4.610572 4.061647 4.14718 -1.0356994 3.413462 -3.4381123 7.975485 4.90312 -5.567452 2.2013102 8.145639 -1.4085934 -3.2029836 0.19852707 2.6944835 -0.38546586 -4.9459696 3.1591437 -1.1614416 -0.050842427 6.236129 -0.44983068 1.8327867 -1.4986377 1.4746008 -0.25550994 1.045673 -4.5216093 -1.134615 -0.22539204 0.47636756 -9.394816 3.83415 1.6166476 -3.9280245 4.8826833 -2.1585996 -2.4951653 6.956756 2.7494764 0.45475438 7.4406686 -1.2015088 4.7601423 4.18194 3.9573958 -1.1580424 4.57871 -0.78017104 -0.1683281 2.1082182 -7.89265 -6.596549 -2.9090736 -6.210054 -3.4575968 5.024972 0.10062981 5.505706 -2.3836954 3.2942705 11.778539 1.8022778 -0.7683115 -2.1866364 0.2310887 -0.32613844 1.8746321 1.4635121 -2.9901721 1.6712482 -1.7098099 0.26923072 -1.2297866 -1.5133826 2.8609595 6.407397 -0.5519953 -5.921964 1.665105 0.6239433 10.436435 7.7394266 0.18711844 -7.938772 -1.1796044 1.8066665 -3.750531 1.9339986 -3.2601128 -0.62027526 1.2532523 -4.8118286 1.3109611 -5.8111887 -2.221557 0.7930943 1.6351944 2.5446339 5.4583745 4.5827866 -4.6270385 0.7335171 9.471653 10.050356 -6.356643 -0.537055 6.6428213 1.7481943 -1.2649511 -10.80463 -5.7171273 -8.82831 6.600576 6.2872224 -4.168463 2.020416 -2.5615883 8.783044 3.5168676 6.9895434 0.7091218 11.103489 -5.094488 -0.6242241 -6.8435535 -0.06535916 6.5209827 2.4451096 1.1377867	Dibunic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has a role as an antitussive. It is a conjugate acid of a dibunate.
46878509	-4.066509 12.899425 -6.953735 1.1143163 -2.6024292 -12.137401 -1.6502999 4.743925 -0.6475702 6.394813 2.9959347 -13.475232 0.7474116 -0.3188604 -4.011904 -4.7118535 0.2072109 4.3206835 -19.416712 7.5121536 -14.465367 -13.196182 -9.913923 -11.980633 -9.833907 8.33661 1.5987551 7.270454 -6.577585 -10.979746 -4.826641 -8.116019 6.6713414 14.855219 15.294715 6.069726 -7.0504127 3.564356 0.14000987 3.265505 -2.3705108 -2.7261662 -7.334699 -3.5112455 -12.815387 -0.8249921 3.3464117 7.8324723 -3.3245058 8.422459 11.607075 -4.5709515 9.7735195 8.304799 6.8014064 -4.4426694 0.80212355 -2.30926 -7.353802 -3.995813 1.915535 1.0366333 4.7205853 8.750082 -7.7593384 3.8469815 9.612629 12.026568 1.6282659 -4.776697 1.4354326 13.167643 -15.467995 -7.189133 -0.12143685 -6.5236106 -16.203075 11.897978 9.633481 14.265574 -4.226512 -14.200487 -0.3156867 14.231543 2.7120357 -3.4051476 10.343522 3.9908628 14.728746 -5.0559993 -2.6472514 -1.1717145 1.4754487 5.0816865 -12.646675 8.7716465 6.6407547 -3.8801613 -3.632109 -3.4287632 5.656432 -2.2972343 -17.243925 -5.663022 13.572326 -4.5367384 4.4220343 -5.0739408 -0.16395606 18.1614 -11.143071 -7.8249474 -10.518687 0.878044 16.988474 -3.6412222 4.2583323 -2.338569 11.455817 11.728893 11.162925 -4.8923244 -23.830708 -6.4667277 12.583741 -19.348091 26.947315 10.897169 0.10082477 15.185877 15.590187 -7.9466496 -13.760223 13.262047 22.4771 0.83577085 11.157872 -2.7177036 19.259508 12.170802 -0.85987484 -6.026423 2.428857 16.754221 21.121254 -6.1336565 -4.6111116 19.861311 -11.883222 0.10839077 7.1972275 4.4360647 -27.484426 -2.7186065 0.3457368 -2.0818863 25.600086 8.782108 11.320467 -11.491322 -12.188824 4.738315 -21.522398 -3.1929002 8.448644 -14.115602 22.53038 13.278055 -14.639099 -5.5412164 -4.4059515 10.116327 11.781472 -8.320881 1.5147665 -8.257268 13.283944 15.268059 0.72533846 -1.8573442 -0.6337383 -1.748424 -7.561314 -8.264588 9.464598 -9.297124 -3.3210373 5.1363444 13.670333 0.767701 17.122463 19.223476 3.2533941 -1.9556851 -11.504208 8.973106 7.0523186 1.6494884 0.81485426 -0.42139423 -7.6241403 -12.406816 12.116485 16.110935 2.6022148 2.720259 3.066669 -6.103161 4.258196 8.247583 6.0681357 7.706418 5.7659087 -2.0390804 10.648553 3.9996438 -1.9809235 1.4682239 1.6461923 -0.2942354 6.730891 -13.411021 -6.54646 1.9878229 -20.944471 -9.689138 -1.6623678 -8.797704 -6.426277 0.31732053 -4.4703755 9.76202 0.4987554 -1.7808796 2.8347738 -2.0943508 12.713035 -0.997726 3.650789 -1.0367702 7.2832665 -9.827454 -5.105232 -2.3245263 1.9588119 -8.871604 1.3486056 -0.4826294 -3.07338 3.9750361 18.076675 4.820044 -2.7329354 9.251927 -3.7839317 8.807897 11.070923 -20.162413 -0.4234761 -5.035437 -3.2173376 -10.371274 -11.394389 -1.0176793 -4.1696873 -1.6791507 4.8758836 4.907879 13.865125 2.4333827 -2.5273192 1.2694831 2.4280138 4.5920863 12.259159 -3.7633042 6.060647 -2.61643 -1.4843417 -8.21165 -11.264431 -9.114824 -9.196473 4.0759645 16.372948 -12.281589 -6.493773 3.7798142 13.515468 -1.3278202 7.2656765 -9.814772 14.370715 -6.5214148 4.3968554 -11.424287 5.826361 -1.2671909 3.5466392 5.50142	O-phosphoviomycin(1+) is o-phosphoviomycin protonated to pH 7.3. It is a cyclic peptide cation and an O-phospho peptide cation. It derives from a viomycin(3+). It is a conjugate acid of an O-phosphoviomycin.
5320	-1.8651818 2.4316967 -2.6606474 -2.063679 2.2217207 -6.815939 -3.7283976 2.5750988 -1.823556 2.7096252 4.4559374 -4.218552 0.2127694 1.5405011 2.4712634 -3.233208 0.023169547 -1.0058302 -6.899378 2.8962586 -3.856084 -2.5772924 -0.7612657 -3.4019368 0.70569795 -1.3901215 0.95261776 3.281517 -3.0739486 -3.4800344 -1.1561877 -0.95636123 1.2797356 4.3754396 -0.12875853 4.290212 0.5142234 2.4186215 1.3392344 -0.19773665 -0.42826176 2.471358 1.5984156 -0.06924111 -3.7223895 -1.1843668 4.5290213 -1.8639708 -2.2767026 4.1983185 3.4923668 1.53619 3.2840881 2.2037559 -0.64464545 0.6153022 -2.6860037 -1.4144198 -2.9851363 -2.0373228 2.094556 0.4747376 1.198948 -0.7006038 -4.74447 2.7730327 1.4301655 1.5473479 -0.5872462 2.4764452 1.9996344 0.21776748 -2.7886436 0.38024682 -2.2982438 -1.1143699 -4.8293567 3.4035876 5.4062176 5.9506307 0.4206864 -3.3878589 -0.75873876 1.9428225 -0.20618373 -1.7009983 -1.2901134 0.7414679 4.5058484 -0.4257589 -1.4429569 -3.17976 -1.7625037 3.1317725 -0.2951094 0.65464914 4.1192055 -2.404449 -4.381333 0.72146076 -2.3831742 -0.7104684 -4.3291755 0.059487186 1.8990282 -0.3609717 -1.1703783 -3.5101836 1.6983064 2.0293193 -6.399725 -1.520567 -2.1634276 -2.161125 4.042408 -1.0336471 3.8395858 2.5370317 -0.8123222 6.1626835 1.5868667 -1.7636526 -3.0937297 -2.9783797 4.645029 -2.2391646 6.0223775 2.6559782 -0.20778415 2.9568841 4.0269203 1.1598914 -4.0225554 4.297067 3.0915875 -0.047765106 -0.17735338 -2.7897966 3.5392113 3.7785344 -1.1053423 -1.3084618 0.09401289 1.5123692 7.2742605 -3.7232096 -2.5895343 3.7398164 -4.2792215 -0.49889958 5.585366 -3.6121144 -3.5886405 0.05832173 -0.916829 -0.27249372 2.8960729 -0.29701906 2.3097448 -3.6000848 -1.4460483 -1.6816156 -4.319361 -0.3562602 3.7264414 -2.8334813 6.2109427 3.1139388 -4.135245 -2.3870268 1.8389215 -0.093030006 4.711427 0.3515209 1.634249 -1.2742045 5.584449 2.5613406 -2.534818 -1.469974 3.2472172 1.588656 -2.6219249 -0.41134682 2.3345149 2.5856957 -3.3693233 1.2627902 0.63403463 0.069357544 6.2252626 0.2987566 1.5576857 -0.35775107 -2.4864883 -1.7738516 2.7667031 0.16416243 -0.040926963 -1.671027 -1.6681223 -7.6163087 2.0768855 3.4034438 0.60350925 2.2543368 1.4698122 -0.47817057 5.0532947 3.5098052 -2.303334 4.3280253 0.6623845 2.2626562 2.880335 2.58399 -1.289695 1.2872833 -1.6971697 -1.4629138 0.0029743165 -4.3100753 -6.180298 0.069344364 -3.05844 -0.52101624 2.884589 0.12100667 1.3323213 0.2598362 0.29917204 6.9355884 -0.9393744 -0.836406 -0.72970545 2.1651511 0.23756792 -0.1649731 -0.5903125 -1.117046 1.3090273 -1.0595591 -0.922491 -0.1956779 -2.4801037 -1.608882 4.070737 -1.4855639 -2.2982676 1.2922677 0.85683465 3.6422904 3.09261 0.547964 -4.273047 0.19607428 1.808151 -1.9874872 0.88358164 -3.232319 0.30230188 -2.5737476 -1.6184447 3.0263493 -1.8650141 -1.924727 -0.62744 3.529897 0.92724764 2.9022253 0.76384443 -0.48690394 1.370934 5.2905087 5.975018 -3.178281 1.7298795 2.0700557 2.4175072 0.2956894 -4.6237936 -3.394155 -0.36488178 4.767126 3.9281635 -3.863953 4.2441287 0.07294172 3.4892912 -0.9065896 5.093708 -2.0200415 4.2815676 -2.243294 -0.26857463 -3.9904644 0.06642991 1.5092356 2.0434835 1.6739049	Sulfacetamide is a sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. It has a role as an antimicrobial agent, an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and an antibacterial drug. It is a substituted aniline and a N-sulfonylcarboxamide. It derives from a sulfanilamide. It is a conjugate acid of a sulfacetamide(1-).
28781	-4.0562363 7.2291217 -7.9907994 -4.288409 2.4852073 -12.834277 -14.6222105 4.5059304 -4.6822453 7.4888315 16.811321 -14.392284 -1.2627807 12.729713 10.915341 -5.596544 2.4029205 -0.96848875 -24.030495 7.3813643 -12.8262615 -5.5545106 2.689121 -6.998713 -0.86053264 -2.7058692 -1.6087197 9.871677 -6.8705297 -8.189025 -6.0420637 -1.2301158 4.5026402 11.56896 -0.8169446 10.164946 0.8677509 4.4343657 3.2152765 -2.6476307 -4.1893907 -0.54095685 -1.9941747 -3.6205258 -4.2109184 -2.196825 17.050795 -11.720285 -6.078689 9.627358 10.498076 4.274849 10.657616 8.970574 1.3141091 6.157339 -13.023759 -2.6285143 -11.7966585 -3.0024152 6.4761972 -0.5383469 0.596435 -1.0290636 -6.5959196 1.0826439 3.6209555 7.172583 -3.2567177 6.067492 6.352453 -1.9584608 -7.2808867 -0.67321056 -7.46981 -3.3780782 -8.399674 11.045366 17.914333 16.615942 4.7806306 -10.491452 -2.3112738 3.4424436 -5.2158813 -1.6813884 -5.2062926 3.071689 12.710632 -1.4961271 -1.6551689 -11.119212 -7.141799 2.72274 1.3284634 6.4349704 7.431823 -3.2582266 -8.830227 5.8612466 -6.2973557 -4.8264422 -13.438859 -0.15492514 6.6132336 -2.4091027 -1.0995433 -5.428026 4.1940093 2.9964738 -17.839607 -1.6200755 -4.566316 -8.142597 10.879989 -2.878676 5.86222 1.9461304 -2.291571 15.643 10.889496 -8.319091 -11.475107 -10.3456745 15.331969 -4.1030693 13.716636 5.5282807 -1.0117812 6.4038916 6.382987 -2.6691425 -10.722025 5.2399044 9.341569 1.6324437 1.2526957 -14.1176815 4.4118843 9.979436 -8.188637 -5.969692 -1.478917 4.468266 17.366318 -5.262143 -9.486563 7.096475 -10.942579 -2.9240482 16.591497 -10.129174 -14.223477 -2.3036675 -1.920773 -0.35249057 9.203972 -2.2832208 -2.4719572 -7.532848 1.3687838 -2.135596 -12.702719 1.1194535 11.401595 -8.78963 16.520243 4.9080334 -6.249213 -7.7837267 3.0339768 -3.0756311 12.639883 -4.88121 6.441849 -2.0693552 10.871977 1.2010078 -6.2392144 -0.5540749 8.19049 5.1611166 -6.3414617 -4.1086574 6.2739816 3.6341097 -10.119277 8.553516 0.5032022 -1.943836 16.367128 2.0348375 1.3257432 0.3340625 -11.514081 -6.0504065 5.3147416 -4.0744295 -2.7401214 -6.913572 2.1380339 -22.53551 8.532855 9.361162 1.2854036 5.7639337 -1.0780709 -2.190127 15.172536 7.1442957 -10.861939 16.811876 4.3871956 9.1013 10.069769 3.8027112 -0.2890827 4.737648 -7.9195037 -3.448877 1.4597782 -21.805748 -10.723377 -2.6314237 -8.178122 -3.6102736 14.969999 -10.44107 9.593333 -6.387247 2.9116745 17.808645 2.867138 -0.75767976 -3.953894 2.923562 -0.80597115 0.29335114 1.9484928 -0.37456575 3.8862329 -14.42019 -6.250705 1.856027 -3.104139 0.25508696 13.63596 -1.6523833 -4.874198 4.0860724 0.17349684 10.937417 12.007412 -0.35723045 -13.425166 -1.608665 4.8439107 -6.2295794 5.636072 -9.3148775 2.6903946 -6.693503 -4.67905 10.126863 -11.411296 -2.374786 -5.1352005 7.769272 1.9699047 11.793767 5.4328284 -4.2720942 4.272251 21.59722 20.720467 -10.206771 10.488851 7.924902 5.01376 -1.9585662 -12.9955225 -14.486689 -7.0031533 12.13454 15.26373 -7.868413 11.826806 -3.4709227 8.261895 -2.6792655 7.5963464 -1.7295966 10.779787 -6.78312 3.3961475 -4.689686 0.6112368 8.348376 6.1414976 2.4618497	Procion red MX-5B is a 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-1-ylamino substituent at the 6-position. It has a role as a dye. It is an azo compound and a chloro-1,3,5-triazine.
145946124	-2.4438074 6.627805 -2.5583367 -3.5423458 -2.779273 -5.9368 -3.0401747 4.406678 -1.1170305 2.5014672 5.095663 -8.4069605 1.0007313 5.6837935 0.8953351 -2.7800462 1.0080521 -1.0844574 -13.801108 3.4719296 -5.4453545 -6.438963 -3.0408604 -6.5919976 -3.5474668 0.010646507 3.268702 5.5230393 -3.3162377 -7.4950366 -0.63616055 -3.8372633 1.4913427 7.089888 6.044079 7.8799 -1.8622706 4.7238827 -1.1110765 1.9863826 0.6891991 -0.6566255 -3.1454186 -3.75114 -4.7172513 1.1388099 2.1867054 2.2191753 -2.0151877 5.6853757 6.334164 -0.18915138 2.5588987 5.2970486 2.906795 -3.1636848 1.7299638 -0.96925807 -2.9874158 -2.6559842 -0.11544743 -1.3793582 4.594953 4.1238203 -4.107403 3.0745313 3.457774 3.9658606 -1.500725 0.5650936 3.7134635 3.4539351 -5.902335 0.025305837 -3.6571414 -1.1455983 -4.78952 4.011981 5.4828534 5.614514 -5.3199015 -6.4817467 0.5588791 5.65215 1.0104954 -3.2022846 2.7270386 2.6002743 7.3847055 -2.2451909 -2.2203202 -1.3727951 0.9531319 2.8761277 0.43238425 4.327432 1.5296997 -1.6285609 -2.7127419 1.4670024 1.1704175 -0.18277317 -7.5422306 -4.260941 3.37805 -2.4651291 -0.5484259 2.6059716 0.09134339 3.0529523 -5.475792 -3.0403607 -6.013801 -2.571122 5.104529 -2.8573997 -0.5437321 2.2644045 1.9766463 8.277803 3.8768628 0.5475291 -7.1662283 -2.7120433 3.5635939 -3.9797862 8.481887 6.4338946 -1.5968926 5.5132 6.6190443 0.15721312 -7.6250815 4.7825685 8.661732 -2.7681985 -0.25464612 -1.252372 11.331248 5.805771 -2.1888459 -4.5452414 1.0861969 7.448197 9.013389 -6.1552725 -2.4391954 6.1776376 -6.1803513 -0.48265767 2.3898127 0.61807686 -13.381773 2.1779394 0.97878945 -2.4419732 7.658338 3.3427715 5.4013963 -5.3471475 -5.3754044 1.2160764 -6.0514526 -4.5312905 6.252698 -3.8416064 8.277027 3.7798405 -3.494685 0.04259228 -0.81551814 3.703052 3.9037642 -3.5792751 -0.3592587 -0.37603706 9.41937 6.1426625 -3.4282036 -3.7531934 0.5917373 -2.6934664 -4.361022 1.9780278 4.9609447 -1.7241377 -2.1299953 2.1105847 3.089786 -0.13895932 7.019986 5.9652886 0.3905903 -2.6629174 -2.4392393 2.8762457 3.9362497 -0.17835245 -0.62123054 -2.11087 -0.74223197 -4.200156 4.172116 5.017597 2.0729032 0.5980741 0.4914597 -2.4965167 5.284466 1.6094047 2.3956513 5.1385627 2.9162621 1.6786174 4.2702723 2.3976192 -1.0976591 2.8664017 1.517463 -2.102956 -1.1896359 -2.7898254 -3.5303426 1.2714186 -8.785229 -0.012536667 1.8218046 -2.0846696 -1.8580383 -0.2858199 -1.5318136 3.009234 -2.6780853 -1.1950226 1.1256206 -1.7506359 1.9691389 -0.51794606 -0.6682512 -2.59775 1.9356366 -4.851228 -0.92601734 -3.3098264 3.983063 0.14269544 1.9989898 -1.3875499 -0.9978889 5.1939588 6.5803695 2.1150968 2.3067791 5.072327 -2.4449677 -1.9654832 4.0548725 -5.0338697 -1.1040676 -1.1782964 1.7269571 -6.8339853 -4.4661055 1.430404 -3.341533 3.522315 2.6799383 2.2107193 4.5036497 -2.0350485 1.6132734 0.12121137 -1.4895734 2.6620967 5.8302526 2.7800868 1.1892403 0.3972036 3.4003592 -0.7371534 -6.247109 -0.4081003 -1.2177726 1.8212452 8.283188 -1.9419466 -1.6745816 2.369024 6.8080964 1.1916542 3.323206 -1.3932172 7.839658 -5.1236815 0.11536969 -6.035471 -0.64821076 1.5606581 2.9594033 2.9568715	6-[(1,2-dideoxy-D-ribityl)amino]-5-[(E)-(2-oxopropylidene)amino]uracil is a nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
91506	4.979242 18.535627 4.6431103 -4.7207913 4.2207675 -25.84888 -0.44107226 15.511315 7.200536 15.649918 13.0130415 -12.56673 -0.92748654 8.682448 6.3609724 -7.4183574 11.995707 -2.3728015 -34.27348 15.493193 -20.40998 -18.749006 -18.401127 -17.6567 -17.477861 5.957919 5.3538766 19.763706 -8.152388 -14.239443 -1.6594684 1.1231887 5.219277 17.978754 18.56875 9.144928 5.785044 19.08747 0.45962682 5.5443482 -13.457017 2.592585 -4.4823527 -8.148377 -19.757984 0.10012612 9.484929 -0.32305416 -3.0928051 10.853546 19.946539 -0.053133696 13.3089285 11.117533 19.257767 -1.3119657 2.7225826 -0.12548953 -7.9871063 -14.345849 6.555158 -14.337415 13.009345 17.223087 -6.5844646 -1.6382296 6.8703594 2.8853176 5.696626 4.3210917 1.0261031 9.681672 -22.609488 10.1732435 -0.04348734 2.498176 -18.739288 9.070434 6.248748 6.3281426 -8.03957 -9.568363 -0.20909852 9.21474 3.2023919 -3.7002244 12.4830475 8.735888 15.698197 -9.62252 -5.5995436 -2.3637402 7.590714 5.5871153 -6.5143785 0.078091815 14.747297 -2.1638372 5.57714 2.5596135 10.435032 9.250171 -11.027747 -2.2211082 -0.6521306 -3.3036034 -0.61169815 2.1417422 8.238435 23.135607 -18.216942 -5.275969 -13.58778 -4.6857986 12.626661 -2.6379657 -2.9795496 2.6738198 12.415094 13.275745 15.544734 -0.8816095 -25.540916 -2.1048324 9.618174 -21.007164 28.920847 15.13716 -5.1970077 22.862976 12.855898 1.1900448 -19.3513 19.803984 27.526487 1.1459055 7.6309447 1.7642272 29.752714 16.78719 -3.8031976 -6.0094156 5.2757707 18.417578 29.116505 -25.136438 -8.237583 26.827362 -24.54742 5.147496 16.628672 -2.5097375 -25.435608 5.624551 -8.118336 7.1537976 20.232164 21.350332 25.805483 -12.09581 -15.263899 1.7144935 -23.293903 -10.430294 5.7871046 -11.448086 34.2386 13.46841 -16.72207 -2.9490345 7.8102593 12.962788 14.032262 -5.189201 2.431049 -7.4909163 27.058819 12.230186 -2.9739258 -2.4659715 3.795908 -5.0814443 -8.214308 -0.9511564 15.7962265 1.5792494 -3.21781 -3.69456 2.2202044 -1.9743574 18.350315 11.223381 5.4244294 -5.399132 -3.57467 10.679921 4.63389 -4.4117336 -2.6375341 -2.2034304 -9.911041 -11.39866 13.463824 17.418337 0.7535973 3.2217855 3.1017663 -3.6614196 12.741448 13.829901 7.24397 5.8721857 -0.015128456 4.0317626 2.816289 13.295051 -8.052714 8.640608 14.533182 -0.715185 -3.2210596 -9.134032 -8.692361 9.806829 -17.567966 -12.150581 -6.349114 5.001667 2.6680722 -2.8494189 1.8519942 13.487922 -7.4966464 -4.5867076 -1.7864118 2.8345063 18.397362 -3.931447 -5.0413566 -6.481128 6.481591 1.5613669 -2.4062557 -5.0046706 12.677089 -3.036083 1.1469479 -9.314965 -5.439273 -2.6753044 16.150757 10.549093 5.1436615 1.9708344 -4.255741 8.17703 4.8737717 -21.379976 -5.506229 -1.4876812 -3.5599432 -8.862089 -4.663822 -3.1251845 5.608615 -4.665877 10.409555 2.2723808 9.630489 -6.7449646 -0.25268924 6.9924703 14.246467 -0.70558876 24.1461 4.813087 -6.164437 -13.356869 -2.7424016 1.6143835 -0.91708475 -5.844477 -9.365045 -0.5972579 12.469969 -12.75565 -0.50833553 -7.413312 11.083209 -4.7538404 17.075073 -5.9968805 17.341959 -7.532927 1.1103268 -19.98887 -2.472343 10.873184 10.087996 7.96725	3-hydroxy-3-methylglutaryl-CoA is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an omega-carboxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid.
36921	-1.5376819 3.3110876 -5.371586 -2.6621633 -2.861856 -8.507369 -0.04454331 0.9491616 -2.1246634 3.4273584 2.4850433 -5.7367105 -0.36198926 1.0356834 -0.43604982 -2.4066782 3.199858 -0.3697844 -6.2947273 5.344761 -3.7688172 -7.833876 -2.6790557 -3.7455044 -2.3386157 1.1219735 1.0010175 2.9707625 -2.6286824 -7.7098956 -0.67236483 -0.7943286 2.5151281 8.3867855 3.7445302 5.0845833 -1.7040035 0.55157787 -2.6339483 4.9907684 -4.6723557 4.8565707 4.690843 0.30474752 -6.132221 0.06845617 5.153716 -1.1043503 -2.7422793 0.57982683 5.633737 1.4068055 3.8029003 2.8796463 1.3913252 3.4464476 0.2653552 0.7796748 -1.0821619 -2.9890664 2.7623963 -4.240917 2.5080361 6.4454226 -8.023697 3.1313875 3.9494708 3.4722497 -1.996372 0.6282935 -0.29430825 6.718163 -8.945288 -3.898265 -3.2877507 -5.6284404 -7.66309 2.4193807 4.557878 7.6033263 -2.53368 -5.8288507 -0.9498729 6.453489 2.1858528 -1.4168348 1.3924952 3.2309403 8.294165 -1.40647 -5.247819 -3.9487102 -2.2887945 7.588019 -3.7163663 4.9979696 2.7376251 0.09998898 -5.4396386 -1.104522 3.6802773 -7.706558 -6.2284546 -2.9039812 4.9505043 -1.67113 -4.9537387 -3.4837081 -3.471066 6.54904 -3.3092425 -2.9642293 -6.653661 -3.1425438 2.935545 -3.287383 5.2501974 3.4145684 0.36208487 6.188247 1.591205 -3.6180336 -4.037199 -0.48521474 7.462546 -7.5528874 11.439774 4.992092 -0.870912 4.3688874 4.984972 2.1508558 -9.550323 7.100971 10.281222 -1.1828767 0.10456193 -1.1345097 7.850134 3.3614628 -3.0172043 -0.21662647 0.43549454 2.7660928 12.076925 -7.2884617 -5.3293934 8.482322 -5.5728407 -0.17450388 4.5228395 -4.453755 -6.340023 2.2167869 0.9754625 -2.6611202 7.964359 3.0446167 5.1368003 -8.313517 -5.8437295 -0.89786315 -9.42053 -1.0612274 -1.8627052 -5.711934 17.047905 6.4633913 -5.072373 -4.7167616 -0.9733308 2.0586712 8.739487 2.4494643 -0.29556158 -5.1012216 8.054211 7.87822 -5.903477 -1.1431812 3.1489725 -0.9306532 -5.9345155 -2.1041255 3.2323658 -0.5966061 -4.92898 3.1904185 1.1556525 -0.8288693 12.590184 0.78030664 5.097615 -3.1933758 -0.924294 -0.95990676 5.217013 1.7360562 -0.584302 -1.0799403 -1.9031755 -6.2025623 2.7434545 7.104458 -0.5519105 0.3932654 4.967392 -1.8917093 4.7861094 2.7871327 5.6449947 2.0187693 2.22048 2.9971626 5.688009 4.4415007 -5.161749 0.60724175 0.9012526 -1.1532695 3.9178593 -3.981933 -5.638854 -1.5287023 -9.050174 -2.0141587 0.6873495 1.2318627 -4.743674 2.3174744 2.799938 6.0820756 -2.2537835 -2.184296 -0.67869437 1.9212073 -0.5979486 -0.9125165 -1.302747 -2.890558 1.0203629 -3.2128797 -3.5178819 0.47970462 -1.2593166 -3.531674 2.4716299 0.5571568 -5.0384693 -0.7648698 6.8051057 5.9970574 -3.1985884 0.6947949 -3.7221987 4.483816 5.8446436 -1.8175362 1.6256839 -3.9422534 -2.4320214 -4.8166103 -5.8104734 0.82184196 -2.6328413 -2.950787 2.940692 4.2042036 5.554417 0.20827568 0.08924249 -0.04859166 2.561775 6.6920714 7.0420294 -2.6796012 -1.0099055 1.5218707 -4.826116 -1.8937987 -6.2550755 -1.9311318 -0.17728257 4.188378 3.5179062 -2.888791 0.10811636 3.9467297 3.7264698 0.15058993 8.671584 -6.050221 7.5684414 -2.0618284 -1.8376795 -10.69438 0.095974214 2.3098907 4.7381682 3.2232037	Ticarcillin is a penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a ticarcillin(2-).
91846619	-4.082285 8.163263 4.312843 -0.76369923 0.4848536 -24.10343 3.00625 -1.3591614 14.638874 5.3996806 -0.9231515 -6.0234466 -12.200285 8.756712 6.323223 -2.5095985 7.022269 -10.966163 -29.286901 13.41009 -7.222478 -19.114212 -13.304018 -5.5901084 -10.70518 2.926044 2.762328 7.3913894 2.3439794 -7.5101843 3.197703 -2.203375 3.4969225 10.744496 20.903563 0.062006593 -6.465282 12.074795 2.6240878 0.23919427 -13.397595 4.866287 -2.4529862 1.0451944 -3.608853 -0.33702412 -1.2307554 8.393178 -0.9449813 25.743155 8.52845 -3.805977 12.496153 1.0733018 18.880365 0.6982916 -5.1439695 12.360323 -4.4577813 -2.2638142 5.492503 -8.748819 1.5324728 6.6422496 -7.719478 0.08006239 5.5310373 5.6654286 -1.273744 -9.572797 0.93728596 5.4588165 -13.257965 5.241105 0.16478497 -8.437256 -20.86592 13.381433 -0.5545157 3.0898488 -12.092163 -8.62625 -6.656742 3.8599687 6.7285895 -3.0060117 10.878834 2.4383729 9.429406 -4.029634 -1.9613473 -0.32490462 -0.69257665 4.315266 -2.3842947 -5.3922057 10.256591 3.9656644 0.7298683 -4.8609824 11.875863 -1.7351129 -16.514782 -0.48805994 12.00312 5.12654 -1.9021236 1.8946204 1.7145023 5.847205 -9.546376 7.6069293 4.8524895 -2.53946 17.531158 -12.105053 -4.5686545 6.762232 12.364366 9.582102 10.984678 4.100371 -13.258137 -4.715638 7.859737 -23.407618 19.976976 9.593918 -15.741707 9.862035 -0.27860367 5.409386 -15.581991 20.227379 25.693577 5.2896385 6.0373797 -4.4490833 19.030933 16.914507 -9.890273 -0.34179825 4.348267 5.0210433 25.962132 -8.456984 -9.700876 19.354746 -15.776574 2.3042502 10.404733 4.997123 -11.871936 5.2699647 0.002207175 6.0942802 22.427917 11.383113 23.645147 -6.028512 -22.11238 1.8272749 -10.332723 -0.6601865 6.8128834 -3.0108464 33.591618 9.679065 -13.5739975 -0.47701573 10.014899 14.312222 9.46001 -1.96526 -4.034379 0.6877921 15.077981 15.443543 -3.7902572 -2.223236 -13.323675 2.4513218 -12.180429 0.18988462 0.81340647 -5.0661674 3.2420392 -9.473844 4.2081285 -1.1483356 8.138585 6.5573087 3.3301 8.088463 1.5212328 8.410178 2.3038886 1.3093188 2.775928 2.706307 1.3729846 -1.6827166 6.6733646 16.413021 6.0949397 -0.8205463 -2.736028 1.0356519 -0.16352376 9.397954 2.6766684 -3.0443764 -9.132295 -4.61398 -6.4605145 10.181457 -2.1823428 0.6434515 5.3438044 -7.3780084 -2.6423867 -1.3240211 -0.7370985 11.628704 -4.955344 -11.80941 -11.58841 3.698904 5.5635366 5.5592947 0.24041934 3.015565 3.2119539 2.2214334 -3.4039211 1.4280182 12.574445 -1.1062231 -16.72876 -7.683119 -4.422964 -1.538351 -1.486274 -2.676345 10.28644 3.217907 2.3554404 -8.365422 -3.190104 -3.4748106 4.5452437 4.1329746 -8.202233 7.8581076 8.024249 10.222732 0.37195712 -17.40517 -7.574954 5.34372 -9.22129 -7.083267 2.5432773 -1.3672326 2.1023624 -4.260202 8.57232 6.5475693 12.396719 -2.1797633 1.3537793 -0.11900812 1.3913435 1.2485521 18.026772 16.547596 -2.1063726 -7.9272633 8.640378 8.073144 -0.20254546 -3.493919 3.2087128 0.88001144 11.631992 -10.799934 -7.4119143 -5.171429 14.965666 4.538405 5.641974 -7.677575 21.028732 -2.4258215 4.4692984 -18.41702 -2.8933997 -4.8004227 9.729096 4.528564	Alpha-L-Fucp-(1->2)-alpha-D-Galp-(1->3)-D-GlcpNAc is an amino trisaccharide consisting of alpha-L-fucopyranosyl, alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.
25246146	-0.2996915 8.29885 0.8492409 -1.0940009 0.54238915 -8.7876835 -4.986823 3.3229513 -1.5747465 1.2987294 5.7387576 -4.0258074 0.048669584 5.1737437 2.5742385 -1.3225031 0.03284783 1.6737726 -9.544678 4.8436174 -6.873847 -4.0432677 -2.5056317 -4.318279 -3.8207364 0.5755342 -0.9866111 4.9340057 -3.447904 -4.5591626 -2.4559479 -2.786458 0.81777 2.2004046 3.3872325 4.697162 1.7141008 4.1918135 -2.807347 1.0358474 -3.5655277 0.6387529 -0.8826382 -3.9865408 -2.896345 0.2530179 5.685615 -0.64005786 -1.671649 1.6119401 7.535052 0.045699462 4.153064 2.3776083 1.6806759 -3.328311 -0.31736562 -2.5274441 -5.4891605 -2.287275 -0.56548 -1.8287513 2.0126967 3.4168782 -0.44963777 1.6050086 0.282489 -0.43994972 0.43039787 0.003471963 -0.050956666 5.5531864 -3.2307713 0.2944457 -1.9213613 0.7742584 -5.316056 3.3880281 3.1139925 6.087825 0.96240675 -2.949636 0.63760835 0.09357389 -2.4244394 -2.1836116 6.320547 0.8968842 6.1818213 -0.23627758 -1.8593587 -3.8029547 -0.07571274 -0.36174646 -0.67816395 4.1172857 1.8472768 0.28883 -3.6903725 -0.06109017 0.8944543 0.09556025 -5.03588 -4.215152 1.0503093 -2.7736735 0.6710751 -2.5452054 1.7923849 2.7307093 -2.314068 -7.156988 -3.9331336 -0.46723446 8.019848 -2.1457057 0.5859395 -0.26063687 3.2766914 4.0740614 4.328952 -0.39197445 -9.876781 0.7259358 6.0806236 -6.259209 5.611529 7.387835 0.50227726 3.5365458 5.6720285 0.38929382 -6.7038975 2.3420086 7.7720966 1.0302961 0.20198134 -5.050681 4.6882915 4.4480815 -2.3717713 -0.7757448 -0.39815742 4.8625355 9.822978 -6.653229 0.760682 4.037081 -4.9462132 2.9093182 6.3184257 0.21219638 -12.191467 -0.5962772 0.561628 1.1564336 5.2350454 2.9189563 3.8974366 -5.5878644 -1.4776744 2.229057 -3.996437 -4.6496096 4.020485 -4.1229124 7.315373 1.0600885 -3.4958751 -0.37626296 -0.4623217 2.824538 4.3313475 -3.71134 0.40125963 -2.5127542 5.871999 2.6489596 -0.17849419 -3.922535 3.5244167 -0.45478904 -4.4694304 -0.86197865 3.9550169 -1.3457091 -2.4709883 2.0167367 0.9933801 0.96158946 6.046838 3.3409522 -0.042315505 -2.1066344 -4.2612777 0.7511843 4.3431873 -0.43531644 -3.8406742 -2.3863773 -0.9118248 -5.807817 5.043738 2.5014064 2.7566803 2.498062 0.13014281 -0.12868133 6.001342 4.2603784 0.6657386 3.5419352 -0.25314796 0.8546202 1.8357952 1.1503575 -1.7176327 3.3815198 2.6661866 -2.0701306 -0.083460815 -5.616457 -2.2520106 -0.81509894 -7.350624 -2.3007028 1.6664569 -1.6098659 0.020700298 -0.9530788 0.13858318 6.472846 1.339352 -0.41350973 0.67367834 -3.3161976 2.2267032 -0.96210104 -0.25151622 -1.3304907 2.1963334 -3.3296177 -1.3513343 -2.7192335 5.094816 -0.9693186 -0.67641747 1.050178 -0.95272565 3.5227323 3.3184302 3.6113641 2.2995725 0.32010734 -3.5017412 0.11721864 2.4842374 -6.479885 0.530525 -1.5783129 0.9956751 -1.1885961 -2.4643946 0.74788624 -2.333888 -0.60773027 0.0796687 -0.27417633 2.9214962 -0.6716617 2.8253849 0.3206128 0.20177925 2.384505 10.461235 1.7876649 3.5836706 -2.2625577 0.08436097 -0.12706135 -0.6187662 -6.1633496 -5.6817927 3.9503486 5.5083747 -4.3679237 1.8259013 -0.3899882 4.2636657 -1.2941421 4.093745 1.4026456 6.499859 -5.605886 1.6583543 -2.5834413 -3.214377 1.6948566 2.6990023 3.7316647	1-C-(indol-3-yl)glycerol 3-phosphate(2-) is an organophosphate oxoanion resulting the from removal of two protons from the phosphate group of 1-C-(indol-3-yl)glycerol 3-phosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-C-(indol-3-yl)glycerol 3-phosphate.
10325661	-2.9339442 8.354204 -5.1669264 -4.2456584 0.89362293 -14.332894 -10.435619 4.783634 -1.1313576 1.7749726 14.224464 -15.2877445 1.3231581 23.39118 11.475271 -1.3637304 10.329176 0.9753027 -21.561798 10.126252 -6.550425 -9.834858 0.5587589 -10.736108 2.2575583 -0.80886734 -1.7051432 17.5589 -5.714275 -4.211491 0.72862196 -2.2081413 9.798943 8.441022 1.3007863 8.070727 2.125123 3.6367939 0.84762365 -4.143317 -2.2313097 5.2901964 -0.27685246 -13.996938 4.0407095 -8.386768 16.358728 -9.522605 3.7575662 11.309351 12.37123 -0.688256 6.7979693 8.21128 -2.4763691 3.6732032 -11.335627 -8.987283 -7.817382 -2.0440137 -4.841995 -3.8476589 -6.7159295 3.5605242 -1.1707907 -1.9612026 2.0995297 5.6776733 -2.1857097 8.070656 5.904554 -1.7504116 -0.7611645 2.2865891 -3.864541 -7.254629 -14.128046 19.899103 15.78905 13.83948 2.0835958 -9.569871 1.5145998 -0.52627474 0.5626094 -3.1861992 -1.8903551 -7.3996034 18.374802 -7.7692294 -3.8159635 -13.114413 -1.1861552 0.03403402 3.400779 3.4337428 3.6253223 1.2596701 -8.730689 0.3973446 -1.196658 -16.14124 -14.919623 -4.440156 10.323799 4.838174 -0.6647181 -9.894416 4.461281 -1.2829144 -8.345585 -3.8657305 -5.732139 -2.5424373 14.639428 -8.147095 3.292238 -3.597846 5.159587 12.678204 7.801853 0.5340147 -9.531018 -5.440758 16.90786 -14.047538 11.268053 9.277235 -8.852936 4.614267 6.373796 3.4489899 -15.2376 1.9828856 19.528004 10.354133 -3.137267 -6.3962717 4.6239195 15.663728 -5.434265 -4.5724607 -3.457405 10.91792 18.732794 -11.094358 -2.9018993 1.8859138 -12.880195 1.5842739 16.774118 -6.7728357 -27.594942 5.235987 -6.9854283 2.7862318 10.97561 1.6518232 -1.0769423 -15.990486 -5.5979905 1.6491746 -4.219993 -6.659337 16.394793 -6.4466963 20.551605 10.8978 -5.942249 -10.822363 -1.0648208 3.5839617 12.415655 -4.7932653 2.6189184 -3.7655008 7.6377187 1.142137 -7.6936827 7.2919564 8.678225 -2.9487019 -16.309128 -6.8182726 6.396882 -3.9084702 -11.744489 5.671469 0.24374425 2.3434632 9.18646 -3.2278519 1.2352734 -0.10455361 -12.949862 -2.7779245 6.9364443 -4.571366 -2.7160616 -2.532372 3.121197 -17.340445 4.178983 7.074938 0.74494284 0.6514471 -3.1272738 -4.2385116 10.536562 4.225067 -4.470227 12.121306 1.6133313 -0.9639571 7.369642 3.9527261 -1.1077695 9.192846 -2.0738974 -7.1590996 5.5852137 -18.307693 -12.086945 -3.942817 -11.502454 -3.5701225 14.709481 -6.637066 3.7089744 -8.443237 8.542333 18.022951 5.861906 -4.7968388 -7.639005 -0.9739249 -4.4282503 1.598286 -0.026556887 -5.5389194 0.31283328 -13.064298 -10.724754 -0.92396647 2.616395 -4.444456 7.478279 -0.25252774 -5.7786007 2.0192246 1.3727956 12.713591 8.300411 0.3630076 -8.478039 -1.2199517 7.1509733 -11.198087 1.7884593 -11.924367 -2.2147272 -9.689582 -9.549658 7.7388678 -15.179602 0.26493615 -2.280178 1.6359652 1.2955273 10.178762 8.626014 -5.696446 0.70092857 19.11884 18.851635 -5.3557253 9.560374 10.582552 4.0478716 -1.7179486 -20.186228 -14.57914 -12.467583 14.756942 10.630135 -9.993015 5.524495 -0.9052017 15.537072 1.9757843 0.5867509 1.5842844 15.833566 -3.9992716 4.137834 -9.775552 4.524849 -3.8504994 2.6359968 9.791154	Taiwanhomoflavone-B is a biflavonoid isolated from Cephalotaxus wilsoniana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone and a methoxyflavone.
56926117	5.1048274 8.420181 -4.867898 -3.4167144 -5.9577603 -6.299186 -10.416627 0.45714855 2.349156 9.961337 6.570892 -8.062139 -0.24989386 18.237953 3.3019893 -2.5521898 10.057483 -1.8235446 -13.439462 6.701752 -7.7873096 -12.354093 -10.3198395 -1.9856449 -8.646292 2.920815 1.7835989 18.271433 -0.9518683 -7.901859 2.0983124 -0.31698295 -0.93816644 7.39828 10.982649 2.4544294 0.4219524 4.597049 -7.298478 -1.3815671 -3.9371943 2.251257 12.873038 -5.1676826 -1.4569813 -6.2573876 4.766552 -3.669204 -0.92617327 6.811511 9.118579 -4.7973113 7.601219 0.39056912 1.1857747 5.8100047 1.6604514 2.5175657 -1.3880068 -0.04712193 6.962501 -7.6161604 -5.3195443 8.7820635 -3.1002727 -2.1230617 4.2654877 7.695079 1.5269407 -3.010145 -3.271591 2.5844576 -5.808421 -2.2584968 4.1866636 -6.26517 -3.1631281 12.118078 6.5351305 7.608016 -1.9401779 -3.191343 2.3871012 7.197157 2.983279 -7.6586637 5.494444 -5.036884 14.555649 -7.825955 1.724051 -2.099834 -1.1239768 -0.13354608 -2.4809685 6.4657497 -0.0494107 3.582859 -6.0632944 -2.0572295 -0.82745934 -12.578522 -11.033854 -0.20083764 7.154753 4.0985646 -5.4460735 -7.562673 -4.833966 5.308425 -8.937494 0.6826007 2.0245786 -2.2356076 8.184975 -4.944731 0.30656016 -2.062841 5.663806 9.23358 5.1017885 1.8648436 -5.138292 -3.454598 7.6765633 -13.251767 11.059831 3.8230183 -5.003684 9.730357 7.2483826 1.641636 -10.60285 -0.0010937303 12.662224 4.67497 6.2358317 4.7055655 8.812336 11.078074 -6.4204535 0.07469759 -1.1392969 5.772492 3.3392355 -7.937456 -6.301045 4.315751 -6.5213995 -0.7622853 -0.43630946 -5.4221106 -12.618559 3.5808704 2.9593623 -4.448072 7.884007 5.2780323 4.12313 -5.878082 -5.6701717 3.7328608 -6.4746103 -6.658166 -6.5077496 -2.2800615 9.690333 2.4409983 -6.610921 -3.759093 -0.8066572 4.904979 3.8707922 0.2531617 -2.8479364 -4.161861 0.6793749 8.538834 -1.6718322 4.1713576 -0.74962527 6.688408 -9.212706 -3.2321808 4.510199 -1.5110644 -5.103732 4.5012145 3.8891947 3.3880692 5.9521604 7.147135 3.7137384 -4.2041616 1.2717001 0.65873307 7.396186 -0.22253214 3.0901887 4.3327837 2.5277958 -5.03768 4.6490235 9.886944 2.7417521 7.0485473 3.3116627 -4.1186733 4.3453684 5.144437 1.1829075 2.1973906 -3.347859 -6.877609 1.1772876 1.8409772 0.54829025 -1.4470848 -1.4492319 -1.0574918 4.695742 -9.905441 -5.1490073 2.1532266 -1.1375097 -8.036144 0.3689905 -0.14774776 1.0188384 2.990722 0.6406979 3.2942107 8.078401 -5.073372 3.3143075 1.0003849 4.146106 0.5390934 0.6549898 -10.110214 -6.5984273 -3.6011682 -7.3722997 1.5268269 -3.469781 -2.016069 0.37930733 5.0168366 -3.4832766 -7.3719845 4.502602 4.325062 -2.126503 3.8447864 -0.21318094 5.5507727 8.01384 -3.7484946 0.8244945 0.31830913 -6.176126 -0.18503073 -6.338081 2.0845838 -8.015716 -2.697631 2.51721 -3.5778651 2.5230231 0.37628025 -0.17227183 -1.5569803 -5.194301 7.744832 8.469554 -3.4086964 1.5227314 2.6383939 0.12891003 -6.320058 -12.884105 -3.4448304 -0.09291182 5.5457687 4.910345 -7.8900895 -12.9894 0.9502598 11.613148 4.7008276 0.24318576 0.5639208 15.520344 -0.48354816 -3.4892766 -13.103223 5.081559 -3.6702814 -0.35813087 8.317068	Withalongolide F is a steroid lactone that is a 4-norwithanolide with a 2,5-dien-1-one system isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone and a steroid lactone.
182886	-2.783843 3.4114385 -0.9871238 -2.5637877 1.6797094 -6.6855183 -4.34296 1.4729489 -2.5472198 1.0866098 5.469072 -4.3188405 1.8506086 6.3350587 5.546811 -0.041798115 2.704624 0.83898085 -8.640788 4.137799 -2.6516488 -2.264784 1.8022207 -5.1224194 1.5682372 -1.4817687 -0.61574566 6.6699314 -1.3682984 -1.5690734 -0.36494648 -1.0748243 3.0541792 1.8274286 -0.8263536 3.109676 2.0707803 1.3917785 0.16160205 -0.9241949 -2.3608556 1.9520488 0.98156416 -4.741168 -0.16905814 -3.552654 6.392199 -3.2734673 0.8356323 4.3421164 5.698005 1.1206236 2.5195346 2.0894618 -2.627318 0.6660517 -4.899594 -3.3197234 -3.9850118 -0.5943192 -2.2971895 -1.1570244 -1.1952026 1.4132174 -0.34983647 0.0082009435 -0.44166458 -0.2361684 -1.8311543 4.102944 1.5966535 0.44049448 -0.5943376 2.2504086 -2.3596363 -2.740703 -4.1032677 6.5506124 5.1121287 5.244428 1.9013805 -3.2898226 0.115459934 -1.099946 -1.2533953 -2.185722 0.18232104 -3.2819257 7.2551985 -1.1206706 -1.0264933 -6.6563125 -0.033455417 1.0256803 2.444518 1.8460729 0.46531737 0.09359226 -5.4778833 -0.23745924 -0.12358025 -4.5680337 -5.645052 -2.3807757 3.5110147 1.5388892 -0.42694354 -3.755831 2.1157928 -1.9595649 -2.3215091 -3.188628 -2.8840709 -0.78626287 5.640195 -3.5035038 2.2667155 -0.53891677 0.3969133 4.1316314 1.8981342 0.15846327 -4.9403605 -1.4430425 6.9570765 -5.564502 2.7435236 4.204543 -2.0879056 0.3656981 2.4273577 0.96532667 -6.3134656 -0.207979 5.935845 4.656229 -2.5302043 -4.939028 1.2512097 3.9825127 -2.4906473 -0.648983 -0.5631514 3.771078 8.712688 -5.6547594 -0.7713235 0.14155164 -4.724996 1.7897938 8.112285 -3.9649253 -11.369311 2.6267197 -2.2871172 2.8547423 4.0405855 -0.11377126 -0.506292 -6.0400205 -1.4983042 -0.3749014 -1.9892365 -1.9225293 5.3684697 -2.2188904 9.603577 3.6172972 -1.7253528 -4.896811 -0.53766805 -0.42294085 5.6727057 -1.4578308 3.1507661 -2.1788507 3.101825 -0.42203468 -5.8503346 1.3473961 5.1259327 -1.625424 -6.3085256 -1.9278417 3.5036664 -0.99898386 -5.1406107 1.9214609 -1.5717583 1.5630755 4.4048615 -1.9051567 0.51715153 -1.4467248 -6.0116334 -0.27801925 3.5487757 -1.6670082 -0.7772667 -1.1386356 1.477144 -7.85357 3.0039442 2.8417451 0.3555199 -1.12181 -0.5141339 -1.1991597 5.0474234 2.508944 -1.6244597 5.4755483 -0.11059043 0.2643534 3.5655649 0.27529293 -2.466342 3.4324887 0.2993616 -3.5735667 3.1291962 -6.7892323 -4.436035 -1.2051237 -5.848147 -1.1494299 5.53461 -1.1319977 0.54353255 -2.8344269 2.9257236 7.159789 1.2733986 -0.93414897 -3.4119103 0.02095154 -2.949456 0.65681565 -0.1422235 -2.0364685 -0.09958625 -3.6496856 -2.3630478 -0.17586935 1.314116 -1.7150337 1.1134189 -1.105976 -2.49254 3.3284488 -0.12826324 5.7428064 3.014902 -0.034158185 -3.748096 -0.8157234 1.1182318 -5.6410103 0.79493886 -3.0895042 -1.4744552 -3.283844 -4.2847385 2.103591 -4.8515244 -1.1582291 -1.7324097 2.1151974 0.5613077 4.609701 3.3462713 -2.109488 0.3483661 7.647509 7.5029936 -2.90397 3.7417753 4.6844616 1.8288889 -0.65142167 -6.489139 -6.587193 -5.332834 4.7523127 4.1971326 -3.4672556 4.5081573 -1.1567764 4.709227 0.098475315 1.0663044 1.6819582 5.284213 -1.2009563 1.6773472 -3.0652664 1.6549886 -1.4505831 1.9843963 2.9010262	2,2',3-trihydroxydiphenyl ether is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has a role as a mouse metabolite. It is an aromatic ether, a member of catechols and a member of phenols. It is a conjugate acid of a 2,2',3-trihydroxydiphenyl ether(2-).
57339247	-4.708388 11.354996 6.176167 -0.8245302 0.87043023 -32.012135 3.7928333 -1.4802134 19.577864 6.9001517 -1.3312409 -8.095664 -16.292341 12.085205 8.587955 -3.8585727 9.141599 -14.123528 -39.000557 18.054811 -9.464872 -24.436455 -17.609808 -7.470718 -14.601883 3.9294624 3.4225576 9.74674 2.9906933 -9.430674 4.045652 -2.7348292 4.671715 14.091814 27.956398 -0.42256886 -8.486998 16.112328 3.3416216 0.0139727965 -18.082848 6.1123986 -3.4550495 1.5335608 -4.5805526 -0.15091121 -1.7289876 11.220745 -1.264285 34.0105 11.167075 -5.087383 16.34863 1.3821874 24.733126 0.8632414 -6.832928 15.921592 -6.15056 -3.0427265 6.8675647 -11.744256 1.4459037 8.925613 -9.784117 -0.39650154 6.8724813 7.348965 -1.6856374 -12.79048 1.0185542 7.302254 -16.481682 7.2656145 0.45065188 -11.053586 -27.284227 18.183651 -1.2347672 3.9977782 -15.137591 -11.290183 -8.522958 4.7795477 8.713711 -3.5005953 14.606107 3.5924215 12.300787 -5.6059036 -2.1803656 -0.68750584 -1.0196803 4.984604 -2.8357654 -7.867948 13.357892 5.3295283 0.867089 -6.2604995 15.562379 -1.9691715 -21.835773 -0.54124856 15.731395 7.1359997 -1.8563244 2.6284316 2.4493432 7.3481236 -12.119488 10.3696165 6.98205 -3.5317538 23.409721 -15.788525 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.559158 -18.18551 -6.0329423 10.139354 -31.39297 25.979792 12.480594 -20.68453 12.740433 -0.48112833 6.5477333 -19.816341 26.40786 34.2071 7.433012 8.427317 -5.8030286 24.303488 22.215014 -13.580762 -0.21418768 6.1074224 6.467795 34.71614 -10.941166 -12.857956 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362856 6.4622087 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.96772 12.334064 -17.440271 -0.623912 13.076534 18.565289 12.601469 -3.3289354 -5.3216224 1.2081426 19.620934 19.811419 -4.7783585 -2.728772 -17.84041 3.5631473 -15.954646 0.06965774 1.2688065 -6.714398 4.92285 -12.987372 5.5540686 -1.7276466 10.400496 8.679071 4.0315123 11.050082 1.7700701 11.517109 2.7757387 1.5240259 3.4781091 3.6776226 2.1585858 -2.0777285 8.9308 21.715569 8.562851 -1.2632532 -4.2128296 1.3105714 -0.4864427 12.88581 3.4627972 -4.1271887 -12.538792 -6.450064 -8.737847 13.310067 -2.8428679 0.87081736 7.2311087 -10.158461 -3.8243816 -2.3076818 -0.44485432 15.319197 -6.41711 -15.923665 -15.511037 4.662729 7.839133 7.2432 0.4656585 4.101279 4.7840767 3.0323296 -4.4698434 1.8601679 17.364563 -1.4043671 -22.23297 -10.058803 -5.947538 -2.4271262 -1.6334639 -3.3799155 13.745669 4.40428 2.8440824 -11.310849 -4.0451307 -4.274003 5.689765 5.325868 -10.954537 9.934385 11.022849 13.718211 0.1342902 -23.461031 -10.398256 6.931236 -12.365915 -9.63567 3.866313 -1.7336296 3.0257766 -6.2079186 11.444433 8.505351 16.061779 -2.8048031 1.8186641 0.27704695 1.581888 1.3334578 24.348572 22.361044 -2.496172 -10.75801 11.457048 10.488951 0.55531275 -5.0809894 3.7071147 0.8322226 15.597942 -14.300952 -9.9178915 -7.0522246 19.819029 5.9113145 6.968552 -9.619913 27.791296 -2.77305 6.504493 -23.765976 -3.7772293 -6.468582 12.936656 5.8982186	Alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
475701	-0.96610737 17.581694 -6.9158626 -3.6097226 -2.7936993 -8.747625 -15.042692 4.7557836 -8.252703 4.7922883 9.381834 -8.915954 6.7502923 11.960518 9.685623 -6.308774 -0.07868467 7.119789 -12.835508 6.611284 -7.152996 -0.047747105 -2.2626948 -8.329537 -5.1422963 0.7010232 -4.910253 7.5150027 -0.52626187 -11.083016 -4.33574 1.3124131 5.9325686 7.2014523 2.488514 9.137997 5.611044 0.37408724 4.8971205 -4.6621113 -4.0063424 0.90214145 5.2528496 -9.540229 -3.4613495 -5.8563466 14.941423 -7.7238917 -3.9588518 -0.113257244 13.488119 -4.966196 5.205642 6.569304 -4.196761 -0.10261646 -5.603335 -13.6741085 -9.588471 1.7739294 -1.6431272 1.3915502 -5.2117558 3.7069812 -5.1077685 2.2022364 -3.4585295 3.334349 -7.034196 7.3514733 -0.67870796 4.251215 -4.487286 -4.9211993 0.049817238 -2.3410609 -8.137065 15.119046 14.585018 18.387114 8.673069 -6.956322 10.379538 6.6145215 -5.7061152 0.09267847 5.2318344 -8.479054 10.8220415 -7.776681 -3.3132923 -13.924349 -0.09992248 -5.3558702 2.8006513 5.642972 0.5202849 -4.620828 -9.726883 -2.3424494 -6.4673967 -10.29223 -8.178658 -5.529175 11.616929 0.40109032 3.7077062 -5.9233074 -0.5250417 4.8797565 -0.6195607 -6.7078967 -9.434732 -7.110131 11.425215 -3.149878 6.7411275 -1.1768205 4.254364 9.934482 2.6729193 -2.9264553 -15.044253 -1.6351509 15.883238 -10.734937 10.551511 8.758148 3.7805247 1.064003 9.483795 -2.2572367 -15.201985 -1.9991808 15.020089 6.4879036 -3.1118948 -11.869269 3.6537683 11.373898 -3.6437216 0.8380126 -1.8938804 9.219963 15.720881 -10.372221 -7.952907 4.241755 -9.385123 5.137779 21.27755 -8.737489 -27.915234 2.4322698 -5.001829 -3.7331197 9.17793 2.987339 -3.9522398 -17.756622 4.435778 -0.43821388 -11.02845 1.9783701 9.407353 -7.9721103 17.927912 5.589619 -2.7150831 -4.2622786 -4.234228 -11.170869 12.845306 -3.5812855 10.739744 -5.749236 7.062349 -2.2994916 -3.0950632 8.945558 12.643236 -4.5308666 -8.517401 -7.9633794 6.5141478 -0.85882306 -17.48942 13.634487 -2.9779935 -2.1921577 16.050909 -0.17250592 -3.1830525 -7.1015844 -10.24653 -5.8363194 7.9259043 -5.090402 3.0775943 -1.2126441 7.7061925 -18.064623 3.5172875 6.801904 1.3326004 6.1315255 0.23999467 -12.55462 13.221467 4.8783092 0.533349 24.673754 12.631242 8.551697 16.07002 3.354869 -1.6675166 10.1768675 -0.35313183 -0.79550153 9.653986 -29.80359 -7.8876414 -4.764963 -20.086397 -0.48655117 19.11273 -11.9053755 7.1701884 -10.77968 4.2407956 19.644535 10.459641 -8.026314 2.2063239 0.06710449 -3.3547492 3.1623747 8.765844 -2.348165 1.7218587 -17.472628 -14.038687 3.2171812 -4.3751116 -12.17686 9.361872 1.0151101 -8.924002 0.9331671 7.86699 10.814524 12.80197 -3.6673844 -1.0090665 0.08128392 5.927322 -6.623781 -0.24429 -18.246096 -0.87533283 -6.235841 -15.993639 10.6013 -14.066085 -4.0590415 -4.4431653 -0.30305073 0.58762896 9.329237 -1.7979023 3.797193 2.1334653 15.824411 19.06678 -12.020152 11.021605 10.768605 -0.07455851 -7.2815094 -7.161628 -15.910235 -4.312 15.787156 10.011624 -7.569462 2.4422681 2.1199954 7.1402125 -4.48197 0.9065492 3.2094603 10.523917 -7.888173 6.2720942 -5.929657 8.308214 2.39212 -0.2936714 6.501408	Copper(II) phthalocyanine is a metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. It has a role as a fluorochrome. It is a metallophthalocyanine and a copper tetrapyrrole.
65043	1.1285477 5.9511456 -4.1661596 -2.7174282 3.127736 -3.9853468 -7.672362 2.5773356 -4.1167207 3.2738576 4.9246826 -7.3790307 0.8008102 8.972619 4.109118 -3.4477782 1.5769656 1.094733 -8.30588 2.696051 -2.9105847 -1.7104849 0.7668712 -3.9010856 0.115367144 0.22304222 -3.2811084 2.9775333 -1.9783813 -3.943802 -0.37865543 1.452519 3.645882 4.309842 0.21822302 2.3871498 0.060040064 1.7869526 1.392056 -1.7549834 -1.3615152 2.1517642 0.29184896 -2.1538136 -0.9992583 0.11303491 7.989081 -5.371519 -1.0102557 1.2193639 4.391888 -0.32908875 3.4039996 2.8526511 -2.0414667 0.8124366 -3.540868 -4.8109374 -4.4107366 -1.0530514 0.3605309 -1.2401469 -0.4030447 0.70423067 -2.5326278 0.6588475 -0.86791986 2.2748158 -3.4196389 3.055082 1.8054914 0.9105342 -2.765255 -1.1534549 -2.5134323 -1.1170912 -4.518631 5.1463513 7.9586883 5.5697117 2.6972692 -4.5728207 0.6540031 0.8672222 -1.6966046 0.7156637 -0.023452047 0.64043486 6.084626 -2.5832663 -3.5393157 -7.4271502 -1.6515225 0.1792935 0.89635855 1.4844368 1.5501667 -1.4825176 -4.0151706 1.7003287 -1.5652192 -6.585381 -4.5740027 -1.3134682 3.527667 0.17168638 1.3314099 -2.918744 2.2696083 1.066494 -4.874479 -1.0191873 -4.357703 -3.059386 6.683094 -2.1753862 3.9744306 -0.31531006 -0.079778835 6.2493305 4.07208 -4.498606 -5.2267213 -1.2791287 6.963232 -4.424985 6.928372 4.2803807 -0.6021756 2.144228 2.9460287 -0.1421094 -5.5380187 0.2802479 6.7089143 1.6848896 -0.9318514 -4.1782904 0.14841287 3.5427942 -2.8661072 -0.7441069 0.10613993 2.7070372 7.296348 -2.1563 -1.9773192 2.7029357 -6.840086 1.0764518 8.078067 -3.9351532 -8.705819 0.4293194 -4.0440035 -0.70374 2.8111427 0.8919805 -0.39517117 -7.523959 2.704265 -1.3380995 -5.2507567 -1.0626273 6.411175 -3.2660093 7.932659 3.2756343 1.1238012 -2.27412 -0.0701586 -2.6431413 6.690877 -0.6329355 4.190467 -1.5101593 3.9087822 -1.5502288 -2.1740727 1.9961988 4.730224 -0.83959764 -3.305279 -5.634949 4.4245176 -0.21712953 -6.0854964 2.8184252 -0.18837129 -1.1136023 9.82298 -1.7563546 -1.2812107 -0.64292395 -5.10133 -3.1646883 0.77604437 -1.7834479 -1.6412078 -2.7494535 2.5146234 -8.776992 0.95045215 1.2431293 0.34329534 1.9316541 -0.68924576 -2.6212852 7.391682 2.2734747 -2.5689418 9.178901 3.9424498 5.5280547 5.2053776 3.8288817 -0.4095 4.763436 -2.7062721 -3.0107458 2.8476262 -11.887926 -5.299521 -4.2801204 -5.9470816 -0.14277272 7.391169 -6.554785 3.2424638 -4.287157 1.927052 8.769713 2.5205922 -3.265777 -1.9180534 1.778868 -1.8203882 1.2684706 4.0687914 -0.50315297 2.6737366 -7.52267 -3.2628574 1.1907583 -2.2472787 -1.6534798 5.120934 1.000668 -2.190587 2.8098588 0.9567965 5.385664 4.760234 0.9258352 -3.3902874 1.5146127 3.2182534 -2.4166155 1.3750015 -9.189729 0.312036 -2.4042788 -5.8487096 5.730523 -4.800495 -0.22453481 -3.0937505 1.858465 0.2758271 6.6021166 1.423618 0.7813909 2.2277253 6.948134 8.379984 -5.0149918 4.99677 4.60777 0.16645221 -0.5377718 -3.3363192 -7.1308746 -1.5574324 6.3930173 2.1575675 -2.2020712 4.753887 -0.56510264 1.442703 -2.0814688 1.2844834 0.47795904 4.0009365 -2.8151593 2.2649941 -3.5044649 0.87370646 2.8226104 -0.38142106 0.1277471	Thionine is an organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS. It has a role as a histological dye and a fluorochrome. It contains a thionine cation.
26331	-1.1591086 2.244537 -1.0178668 -1.7781079 1.6744947 -1.0442361 -4.568067 1.5720366 -1.4298018 1.8527919 1.8198671 -2.7098637 1.458609 3.0261462 1.5242432 -1.1051296 -0.62655056 0.77481985 -3.79097 1.3398747 -2.6019428 -0.11927719 -0.94060904 -1.6689264 -1.3572268 0.3796864 -1.1392416 2.162177 -1.3811013 -2.4748912 1.015837 0.040984035 0.8262116 1.2856128 0.46756172 1.033341 2.1424327 1.4666535 0.91822773 -0.53545666 -1.234264 0.0031738132 0.41992345 -0.45411515 -2.1226494 -1.3671687 2.6733546 -1.9646244 0.35242572 0.82759523 2.0037675 -0.42924428 2.6352086 1.5918987 -0.53366077 -0.53825974 -0.3516643 -1.6777993 -2.6475782 -0.83155394 -0.44189048 -1.9474983 1.1300457 2.0477824 -0.413291 -0.22840056 -0.8040265 -0.69718134 -0.3584836 1.1669483 -1.2407211 0.5890993 -1.7508336 -1.0630045 -1.2212386 1.9599001 -2.1331713 1.3952259 1.7204136 2.3018527 1.3232985 0.56782776 2.1308467 0.60975444 -1.4300423 0.85626507 2.1665902 -1.0698848 2.8950188 -1.0717982 -2.5810893 -1.3608454 0.14648141 -0.7949399 0.1847284 0.6118131 -0.84198385 1.7875283 -0.8532864 -0.88683516 -1.5520374 -0.97973245 -1.6295035 -1.6267219 0.5987508 0.44889063 0.8908842 -1.1952577 -0.78523755 1.6413113 -0.75443625 -2.064063 -2.1640167 -2.2775176 1.8561159 -0.97088027 2.1260567 2.3061438 1.9351645 1.8681746 1.7935698 -1.298007 -3.0377991 0.34549743 3.3665695 -2.6100006 4.1373835 1.4302942 2.3867908 0.9014349 2.7319052 0.5447093 -3.2043455 1.1779875 3.8066876 1.5065187 0.21274595 -2.1968946 2.6461453 2.9503932 -0.25532466 0.905015 -0.19908765 1.3592597 2.1492615 -4.7884226 -0.34575808 0.52870685 -4.391891 1.1124133 2.964831 -0.60145223 -5.1627355 0.017887859 -0.5120076 -1.670689 1.4053111 0.806141 1.9098116 -3.0851293 0.03029944 0.52755344 -3.2173991 -1.0993173 1.5102104 -2.8335218 3.8533852 0.9069325 -0.27251127 -0.2316919 -0.38912082 -1.8048812 3.1336482 -0.22727425 0.7424199 -2.0807114 0.50294995 -0.34772545 -0.69405967 -0.7692597 1.8327394 -0.14495903 -0.3394118 -1.2263247 3.854654 -0.94579923 -2.3305218 1.9222045 -1.5426378 0.08545393 5.20689 0.3568473 -1.3985229 -0.7799669 -0.6516697 -1.7752516 -1.1299523 -1.0530026 0.36121485 -0.9974205 2.4128933 -3.3171365 0.5448872 1.6269974 -1.4449806 2.75799 0.36476454 0.18449755 3.551241 2.5009074 0.29955354 2.8624115 3.0396173 2.9107442 1.5370514 1.7527177 -1.0610363 1.4138691 -1.3672969 -0.50407785 0.8526431 -5.5940423 -3.0791993 -0.6643272 -2.8834102 0.5811589 2.4327118 -2.269529 1.326329 -2.3580432 -1.70135 2.3299723 1.0810074 -2.2951357 0.79471165 2.5223088 -0.014597356 0.21530183 1.6655092 0.9524969 0.14494 -2.400113 -1.906933 0.18211702 1.322304 -0.76998603 3.295381 0.56230557 -1.7535051 -0.45376807 1.533899 0.899258 2.0449185 -1.3169701 -1.340308 0.43366045 1.5202647 -2.5917544 -1.1326674 -2.183974 -0.28922382 -0.012841612 -2.5792916 2.0500183 -1.3710554 -0.017326564 -1.8406706 -0.18433268 1.1163275 2.245884 0.18748896 -0.2745921 2.068183 2.4690049 4.3982553 -3.0902574 1.862628 0.8178067 -0.590554 -0.26659593 -0.6188624 -2.1313574 -0.7934252 2.5763907 2.36198 -1.4829218 1.7188044 -1.616845 -0.21905904 -1.6408803 2.3799713 1.9385904 1.0771809 -1.3974179 0.5325397 -1.3467282 0.35308862 1.2119225 -0.16602252 0.7055034	Ethylpyrazine is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product.
5283570	4.8147674 8.655629 4.5685472 -16.336853 4.1066217 -10.070597 -6.0574913 11.498081 -12.663471 6.675078 12.23257 -16.499031 2.0615923 -6.9820766 -3.2963107 -7.9633718 -3.591012 11.466137 -19.159838 -1.4667082 -11.624979 -7.8465457 0.27795863 -26.76021 -4.903121 16.759935 2.3639283 15.945534 -11.744949 -10.368071 3.6564865 -10.84731 -2.0477307 11.621082 14.215442 12.478342 -10.990622 28.007505 -5.3620543 14.86368 -4.2598586 -20.282108 -1.1943773 -3.4269066 -19.74284 -0.59477085 -6.0657907 7.5700617 -2.0343554 14.251988 14.036408 8.580155 12.296531 10.930595 9.580973 -15.101018 3.8978012 -1.1049958 1.9344397 -7.2244134 -3.8574507 -22.23937 3.5171828 25.080585 12.977675 1.0231647 -1.2808559 -2.680552 5.430685 -5.2055087 -1.0184077 -4.431052 -8.697042 11.76093 -4.8108916 1.5330148 -1.906214 11.397889 2.2472773 2.6565342 -15.120064 -3.4928908 1.7668034 15.254569 4.803089 -1.1458454 6.840656 5.721237 25.002623 -11.722106 6.0532746 13.074131 11.075962 -2.9937325 2.437867 -1.544871 1.759829 0.802151 9.809099 16.517794 11.394868 10.023425 -10.185124 -1.4518936 -16.528893 10.438619 2.680236 5.7431245 7.994849 18.043049 -10.689682 11.457387 -16.24519 -4.2711267 3.3022325 -3.1064222 -5.060505 9.152675 12.525007 20.371702 23.911707 8.719478 -14.129457 -0.31261253 9.09872 -29.693586 14.171318 22.275541 2.05801 12.31687 23.29097 -13.837152 -7.468506 8.638554 13.83978 -6.88234 9.336539 4.938559 27.189705 -2.3704276 -13.645351 2.834484 3.1092117 10.826627 22.606195 -30.807716 -10.971202 22.383999 -17.295208 2.2462234 6.657285 -0.9979205 -13.285663 6.90833 -11.707602 6.9699945 11.044724 21.204878 29.78672 -1.4717629 -19.448341 4.810617 -11.588849 -15.497881 16.40349 3.820168 11.865629 18.344948 -8.679842 15.126025 7.2140064 18.923624 -3.5034685 0.90111285 -6.022732 -1.3010544 28.559652 11.512367 -26.624798 -27.995941 1.903783 3.2716603 -10.273054 3.797839 15.261996 9.974435 -3.7477968 0.19420101 11.708125 19.292427 5.371591 25.547993 -6.933119 -1.9315387 -0.72826934 3.6630383 1.750069 14.200093 11.766039 2.9716573 -12.179364 -2.1508384 7.0578303 6.6306663 4.2613482 -16.718813 1.1474748 0.0041325986 0.69133025 0.28241012 -8.056838 -1.6834784 11.607233 -18.99679 0.24461979 -1.2284293 -14.494289 -3.8656428 17.065058 -8.261401 -6.9540257 12.619068 -9.697496 9.658116 -36.383213 4.9869347 -11.10038 0.33814177 -14.052421 16.983059 -0.812443 3.0805476 -11.624485 -8.821066 2.0017319 -0.30306718 21.725388 1.5310788 -9.843361 2.1385179 -2.1736293 -7.951051 7.665363 -5.9182663 8.240479 8.88832 4.312029 -6.4550858 -8.889364 16.987337 12.555023 -1.6598737 -2.0684612 5.493127 3.5572586 -8.27116 12.99784 -14.484553 -14.8866 -8.952032 3.5851371 -11.888964 -1.7666345 -8.844379 11.514962 -0.40836257 2.9234202 -13.043968 16.67932 -7.055243 -10.983115 -8.556334 1.1755859 4.535054 1.3483659 23.534307 -8.715362 -7.6673546 15.538086 -8.818036 -11.097961 -0.9888062 -5.7487497 -3.6139627 19.057886 9.085578 2.4100792 -0.51555026 14.075811 12.569617 16.990416 4.9139733 12.472404 -0.9190112 6.9155283 -14.668259 11.074434 -0.61490655 9.036385 9.7571	N-hexacosanoylsphingosine is a N-acylsphingosine in which the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a hexacosanoic acid.
90659895	-0.12634178 4.5610065 -2.4753609 -4.8223233 -2.855882 -7.9861827 -3.584229 4.104203 -0.6183007 2.1080592 5.8767505 -7.982156 1.6369343 7.113849 3.4644961 -2.2997081 6.018675 1.7445358 -10.39765 3.5207052 -4.4268274 -8.209575 -0.7333413 -8.516415 2.803375 0.38421205 1.6973346 11.241064 -3.0835903 -5.4757943 -2.4505866 -4.317819 4.0649915 4.447375 0.58541554 5.8220596 1.0822631 5.7710977 0.5880718 3.6401007 -2.7168345 -0.11450997 1.6419549 -7.2256193 -1.621233 -1.158457 6.5496917 -3.7461083 -0.27701584 5.6685104 7.1923184 0.97588223 4.734505 6.737721 0.20650738 1.8009892 -4.1201434 -5.8501725 -2.0776389 -1.543836 -2.093632 -2.4108574 -2.1392999 1.6961992 -2.9610202 1.1361291 1.8728992 2.786019 -1.1922486 5.8908496 5.1435704 1.4454849 -3.3436954 -1.4518257 -2.890499 -4.700597 -7.8686614 6.7464614 9.229246 9.57369 -0.57824266 -6.527811 -1.4062561 1.7709075 1.8215134 -2.3782914 -1.1293933 -1.3584654 7.702905 -3.1635752 -1.7821819 -1.8807019 -1.1988885 2.2493436 -0.80377686 3.861438 1.776403 -0.25357887 -6.1839175 -0.8252868 1.2669489 -8.318167 -9.731679 -3.905438 1.6825463 -0.75992763 -1.9376107 -4.5695934 1.9815329 0.8597778 -3.3828766 -3.248436 -5.1688485 -0.8299783 6.693295 -2.9816608 4.6862035 -0.022949964 2.2085638 8.454423 5.2266493 -1.0329769 -5.112056 -2.8883038 6.604868 -7.4160924 7.670649 6.4907784 -2.1227305 4.507963 7.3881927 0.40280607 -10.874251 2.039534 10.554708 5.0886536 -1.1783067 -2.1906466 8.963492 8.358647 -4.8139954 -2.185639 -3.5892334 6.652512 9.055923 -9.372443 -3.171724 1.4594376 -7.074935 2.393673 7.168922 -3.6280832 -16.023008 1.5815358 -2.8794804 0.9815807 8.41193 1.5988767 1.0110843 -6.48114 -6.538202 1.9814487 -2.500124 -6.5233445 5.328492 -7.097861 10.23768 6.0192733 -4.040553 -2.6657732 -2.077587 2.1896677 7.1944375 -0.9750993 0.5966585 -1.2515931 5.600993 3.630612 -3.6714272 0.06009446 8.421901 -2.2857947 -8.407193 -2.475015 3.842485 -2.0029497 -8.628683 5.292042 -0.8934761 2.9160464 6.372548 3.7136338 2.022883 -0.4900423 -8.851621 -0.74200624 5.17094 -0.025474062 -0.62274736 -2.1170137 -2.4909902 -9.750302 3.1286147 4.245606 -0.94824225 -0.25566983 1.6527133 -1.8935578 5.651882 3.5409503 -0.9924764 6.8028803 1.4995257 -1.042388 5.4108996 0.018967465 -3.5729473 0.6239783 1.2590327 -1.8189424 2.6176498 -2.487243 -6.6811237 2.0231082 -9.565801 -1.1536613 5.5648847 -2.0351415 -0.4326108 -4.6742535 5.9587603 8.441317 -0.15802488 -3.8090436 -1.3983972 1.0955837 0.4957775 -1.2358305 -0.6035936 -2.5899765 1.4558508 -5.6956816 -6.7707562 -0.7701824 1.5103083 -4.7141366 3.5252407 1.8348813 -3.1222513 0.310319 5.1102376 7.3949986 1.9379457 0.23640865 -4.200685 -2.0621932 6.0264225 -5.85136 1.8790293 -7.3621984 1.0381101 -9.5000925 -3.4696078 2.0350041 -6.704067 1.9039636 1.1890218 1.3526187 2.47954 1.7583491 1.3016485 -0.4567795 4.187908 14.164802 8.659397 -2.9492333 2.980867 3.0472434 -1.9372667 -2.9634342 -12.4275255 -5.368387 -6.058305 3.2960694 6.3370495 -6.671978 4.9823437 -0.2539836 8.005837 -0.60725594 5.786985 0.9899117 7.1908407 -2.8699422 1.1634943 -7.3890815 4.7073264 -0.7987056 5.2417035 7.2953854	12-deoxynogalonate(1-) is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.
132472358	6.47722 11.695603 1.3948853 -7.68618 -3.30894 -8.169716 -7.9150653 3.246875 -11.514467 7.925172 13.082147 -7.740061 4.689981 4.0590606 2.367977 -5.7904205 5.4803076 5.1238017 -15.304688 5.1322317 -4.6446543 -5.578448 -1.6694269 -9.974273 -7.8084373 6.1730437 6.8215075 12.760666 -5.9469 -7.765895 -1.0660375 -5.887108 -4.9449596 5.799322 15.500964 8.2089205 0.4583532 6.808725 -0.9308883 6.005823 1.4250988 -7.5294724 -0.4745227 0.5815853 -8.605216 4.406428 -1.1004238 1.445294 -3.6627135 2.5159953 9.215331 6.471563 6.0219364 6.1718564 1.515137 -4.3845572 -2.0254917 1.4328182 1.493279 -5.3970695 1.0633941 -9.134534 -0.7690883 9.884237 3.1137977 0.5853022 3.9209275 -0.3733295 4.9073806 -10.326234 7.106768 -0.51737535 -6.651736 0.4476175 -2.8655112 3.178927 -5.935613 7.684559 3.4057384 4.3026323 -4.751424 0.5604752 2.5547566 10.684828 2.107576 -2.6705012 -3.253828 -1.0671285 10.6356945 -5.813046 3.6744611 2.8439205 7.2274175 -2.4719028 -2.2237914 2.8635316 -1.8700867 0.7370779 -1.4330947 3.4975674 6.0364003 -0.15098977 -6.736006 -3.2903264 -6.1398892 6.249424 -3.5721529 2.905453 4.0347047 6.327174 -6.255807 -0.981999 -12.270472 -5.663246 -0.4109465 0.59365296 -8.3408165 7.8971295 6.453602 10.451923 13.918168 -0.5990234 2.7807658 2.5199046 8.725328 -17.616665 10.178228 13.215635 -5.5922575 7.8144403 10.592333 -5.612539 -4.870835 2.0522335 8.473097 -6.967955 2.8288982 -0.32887477 13.452428 2.564935 -1.8287303 0.6571716 3.9581394 6.9698486 9.431063 -15.411804 -3.556142 8.233379 -6.3377194 -2.117584 -2.1100993 -2.9831207 -11.249474 3.7446642 -0.010076605 -1.7310963 -0.8510941 9.873616 13.56187 -1.9326985 -10.7648735 8.7615185 0.8506337 -5.9934287 9.789281 0.3641975 3.3724127 9.991232 -2.491224 5.2899723 -2.400326 11.141072 -1.6900685 3.0943806 -2.8780234 3.3445148 12.983414 4.3468375 -5.419993 -7.096485 3.1354377 2.6563447 -9.186283 -0.84315735 6.5554805 3.138098 -6.1131415 -2.0304165 4.3689995 8.050876 3.986322 12.450344 1.298582 -3.8741798 4.0786896 7.0545216 7.6683235 2.9536936 6.545459 1.7453723 2.1739423 2.48197 1.3793449 -0.71598095 3.754699 -5.0309715 1.4973767 -6.8597083 5.9405365 -3.0711763 -1.0144734 3.017409 8.052701 -7.9245157 4.4437895 -3.784186 0.5816108 -7.6688595 5.6164494 -3.9073706 -2.4476895 8.375611 -4.681328 4.1400366 -15.707751 4.086444 -8.425904 -0.13369685 -4.6400437 7.0210056 4.0333605 2.4634566 0.90774053 -4.91532 5.269185 -3.6260922 6.884718 -5.095781 -7.3436365 -9.409724 -3.9217594 -2.3888721 2.0513008 -6.2644806 2.1671894 6.6412864 -4.7863965 0.083305724 -5.064577 9.959636 9.059336 3.2361684 0.13124166 3.6101499 2.8216286 -6.796907 10.812007 -0.6571971 -9.736593 -5.6939187 6.4671793 -5.973716 -4.0777216 -4.835281 2.156036 4.959881 10.097601 -2.9505675 9.216841 -2.6787136 -4.38033 -2.4476418 0.22107297 2.1314092 0.40744063 12.203012 0.7127928 3.4662268 6.9658723 -4.963369 -8.673563 7.255495 -4.3215413 3.9015775 8.8312645 6.663756 0.2560365 -2.1231792 8.288099 7.4814663 6.7557836 3.1536007 4.919379 -2.5000021 1.0923343 -1.7951844 0.3544632 2.7878966 3.643049 1.6845723	7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate is a docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid.
72551529	12.200819 26.944279 8.300818 -12.985531 4.1800323 -27.831417 -11.461308 15.146672 -5.8588686 20.97738 31.920582 -17.8525 4.47873 9.741661 8.684789 -13.649954 10.916437 6.2777033 -40.773636 14.147026 -19.842836 -17.249332 -16.406874 -23.866106 -22.552544 12.547337 6.452681 28.573666 -12.523019 -19.948208 -0.87104976 -7.637488 -2.5941951 18.156904 33.8306 15.28339 4.633735 26.104544 0.09422049 9.630843 -9.448881 -11.027101 -6.6085005 -9.311989 -23.42601 4.9793224 8.004015 0.62764364 -7.572248 10.021123 30.73989 4.8846974 20.539072 15.349018 19.978468 -11.595469 -0.15239543 -0.16694923 -8.376219 -16.000599 6.2435937 -19.480274 6.459677 24.18675 0.8686441 0.74740064 9.667555 1.5700693 10.299743 -11.011905 5.60937 3.8574734 -22.366531 7.9401045 -2.871823 6.8860846 -21.506062 15.98936 11.319162 8.157499 -11.655727 -8.371721 1.916742 18.845358 4.707745 -2.7311451 9.109047 6.356725 25.40555 -17.823696 -1.4255681 2.042766 15.456754 -1.0731896 -11.135767 -1.4674174 13.269863 -0.46452302 6.780859 8.082866 13.782785 9.36601 -15.195277 -1.5899584 -10.453201 3.385276 0.8055961 -1.5850009 13.128328 27.732388 -22.6372 -3.4959612 -23.34807 -8.745216 14.190477 3.1893234 -12.976701 8.621275 20.837479 21.511522 33.94528 -3.705478 -17.54264 0.91639477 22.691858 -43.102905 36.95094 29.355677 -8.269674 31.675777 21.487032 -9.567178 -20.960842 19.91752 31.557093 -3.1592727 12.518955 -1.4514965 35.17783 20.048603 -2.1799128 -5.9905806 8.148579 19.816212 33.412926 -36.46216 -7.916134 35.6517 -29.097183 -0.29212704 12.2817 -1.0450758 -31.29399 3.4218771 -7.542839 5.7634525 14.382133 27.443758 35.26234 -14.076514 -22.522087 9.7068405 -19.94823 -14.916986 20.026531 -9.5795765 25.88328 22.551022 -20.610672 4.2084017 6.128504 18.827414 9.4783535 -2.7608263 1.6974106 -4.015504 33.231266 10.751893 -4.807231 -8.92269 1.3453315 3.0100598 -10.502399 -4.198922 18.183561 1.9126303 -7.002502 -5.30272 7.369233 6.075393 14.727141 22.221375 3.620907 -4.518211 -3.3176763 11.429152 9.859334 -0.73582137 3.6731482 2.0711029 -7.4377074 -7.8838053 12.760062 15.33113 6.5934815 -1.7971547 3.6590948 -9.549028 16.236446 8.491749 -2.6733513 6.339313 8.903591 -6.3031483 3.5080183 5.8327794 -0.6133323 -1.0133159 17.551579 -4.7498226 -6.349243 2.801762 -15.3090105 9.783004 -31.567106 -3.9934196 -12.573727 -3.9486012 -3.1537127 3.5673761 4.0860753 14.709347 -5.1661196 -12.101922 4.628572 1.5121762 27.554413 -8.958698 -10.44975 -11.655346 4.163724 -1.9769802 0.63565767 -9.85539 10.905798 5.7358494 0.13252231 -5.005179 -7.233439 13.854238 22.238747 9.368889 5.060026 1.8696822 2.5531394 1.6870131 15.099252 -20.885557 -14.321054 -10.621733 4.130227 -11.827035 -7.9162116 -7.6378937 8.522723 -1.7290074 13.907197 0.19176877 18.433342 -8.256837 -5.7422867 3.64046 12.978253 1.5549998 17.415432 18.602797 -0.36373854 -9.344273 9.808334 -1.7461734 -4.7387414 1.146595 -13.429417 3.6915116 19.77666 1.6104969 1.1537111 -13.246999 13.891081 4.325695 19.183046 2.64488 17.903639 -6.8951364 9.054014 -14.993446 -0.8075557 10.562758 5.169397 8.03068	(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.
24892738	3.0606112 13.286377 0.11410943 1.1501911 2.7128031 -20.41379 -1.316389 6.2178264 10.723815 6.2375145 4.6798205 -8.199749 -7.2933397 13.24133 3.039817 -1.0145104 6.5785623 -2.7903695 -25.215096 12.190595 -8.738713 -13.324981 -12.355741 -3.7207286 -10.568798 1.8784838 -2.0103939 9.668433 -0.5739665 -7.465839 0.75064874 1.263193 2.9603143 8.454486 17.090452 0.5740576 0.28584558 7.6264434 -0.3145028 -5.346519 -9.792952 6.8486886 -1.6903996 -2.880928 -8.453307 -0.24983183 3.5279973 1.8624092 0.29926026 10.323967 11.059752 -4.295593 7.3949895 2.8797998 11.974421 -1.7499565 -3.8550472 1.5053145 -7.7591805 -4.473707 4.2141604 -5.674678 4.611913 9.246524 -6.0070763 -1.2295994 2.7288888 4.6834517 3.1372812 -4.416317 1.9458559 5.4457965 -14.373002 6.4905934 0.987952 -1.5436505 -15.365468 12.480792 2.1399171 4.5042195 -6.4735913 -8.692969 -1.1369606 2.807195 0.09446423 -2.3279457 10.983856 3.0970378 8.917122 -7.1493177 -2.454207 -3.8323696 3.2544944 0.9233789 -5.3195724 -0.98614824 9.963015 -1.7342472 3.469017 -3.5928361 6.983309 1.909993 -12.883466 -1.7992965 7.4593515 1.4895009 2.1375117 -1.5580794 2.2610462 10.444171 -10.479457 -1.4291463 -0.43876097 -1.74022 16.120255 -5.8981743 -2.131537 1.010567 11.639173 6.074828 10.451533 -0.3682701 -17.798422 -1.8697655 7.805635 -15.89736 18.694033 9.649474 -8.030881 12.2171545 2.7921336 4.6679034 -14.985963 13.694568 23.107174 2.2773528 9.842301 0.850495 13.150992 14.705625 -1.7039472 -2.2432735 1.3488512 5.7200828 20.85808 -5.5280275 -6.3624096 19.931381 -14.6804905 3.416095 12.932431 2.4265242 -17.051966 -0.068737395 -2.8985126 7.0337296 17.52968 12.247396 15.138847 -8.940389 -11.97299 -0.8853419 -16.075994 -2.3169112 3.0085883 -6.9531846 27.760393 7.6923056 -10.151457 -2.9610975 8.395486 7.6039715 9.570016 -3.9538438 -1.0671968 -2.0879242 14.724354 6.5659885 3.3652742 4.4696655 -6.116809 0.53028667 -7.7588577 -2.2546852 6.339542 -2.8814669 2.4417233 -7.370262 1.9312292 -4.880952 10.322303 5.1160555 3.9791775 0.23986307 -2.4155364 8.333606 2.3189504 -2.906264 -3.3317556 0.75127566 -2.7107859 -5.5257096 7.632976 12.131033 8.161701 3.8963714 -0.5808364 -3.9398334 5.2018504 9.092139 4.1146164 1.3908331 -5.7237267 3.2569642 -3.5145087 8.54512 0.8288346 4.7970753 4.798093 -5.331811 -3.847876 -11.972675 -2.8838665 5.730648 -6.302049 -9.881887 -8.404804 -1.7211288 4.424008 -2.755476 2.8953452 6.1696544 1.6793625 2.6150813 -5.1740284 -0.18317465 12.320253 -1.6262592 -7.1507964 -7.10081 -0.13283545 -4.320766 -4.6159387 -0.5515951 7.681888 -0.9791242 1.1380193 -5.610718 -0.48353627 -3.6555135 6.7510014 5.2305045 -0.10859507 3.8189652 4.443718 10.881266 -0.65498066 -15.038751 -5.956864 1.6261227 -6.7757497 -2.5718658 -1.9889148 1.2368804 2.8631208 -4.8581066 5.191108 1.5673991 4.7336516 0.30214316 0.7830483 4.1832647 4.9450893 -5.9146237 16.615803 9.97494 1.4631422 -10.642398 1.3874496 4.8242874 4.2137375 -8.511693 -2.5683033 0.83187604 5.5467477 -11.814947 -2.992151 -7.95028 7.4222813 -0.8908344 1.350349 -8.13778 15.758056 -4.8134336 2.1740978 -12.231234 -4.187115 0.06632908 3.405024 5.8709683	CDP-3,6-dideoxy-alpha-D-mannose is a CDP-3,6-dideoxy-D-mannose in which the anomeric centre of the sugar component has alpha-configuration. It derives from an alpha-tyvelopyranose. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-mannose(2-).
7091672	-0.21958357 5.687166 0.63960075 -2.7078507 -1.5673687 -12.520474 -2.848099 3.4831607 5.0045414 2.2988992 4.3039365 -7.2292247 -4.075348 9.577134 4.1061587 -3.380757 4.532871 -3.388118 -15.083219 6.7731833 -5.913774 -8.8267765 -4.205531 -5.868601 -2.647131 1.4454554 0.15164316 6.436918 -1.1486565 -4.636481 -0.6810592 -0.94730175 4.585138 6.3555164 6.968835 3.3599575 -0.5616774 5.709594 1.6345224 0.860451 -4.8880963 3.206926 -0.16944265 -4.67482 0.44836342 -0.3662567 4.569097 -0.3503573 0.014187172 10.202543 7.1066527 -1.8066658 5.25118 3.4375138 5.3483195 0.7858635 -3.9130063 -1.470755 -3.5573602 0.3546624 0.10576508 -2.6436791 -2.0866191 0.9744435 -3.8833008 1.1668205 1.9071332 3.666533 -0.29290804 -1.9177934 2.3570197 2.0344813 -4.3103924 0.85033816 -2.354992 -5.271246 -10.844386 9.268739 4.384521 5.5800633 -2.1549582 -7.44018 -0.5192011 1.0828487 1.9741373 -1.3870416 2.3184335 1.4916514 6.123098 -3.7858942 -1.9711263 -3.9852123 -2.0007944 1.8179653 -0.14701991 -1.4325904 4.22082 1.9764194 -2.7969573 -1.4721708 1.0739051 -6.1853633 -8.636644 -0.76679426 5.8951774 2.5127606 -0.23705764 -4.531879 2.278141 1.3722594 -5.679422 1.2787687 0.13408916 -1.4049853 10.321911 -5.922036 0.37594664 1.2649057 6.036182 6.7740936 7.0970435 0.17893733 -7.217286 -5.184475 6.4801326 -12.139744 9.399713 6.309434 -6.67969 4.089957 2.3721182 2.1682277 -8.682896 5.8272877 14.158363 5.64748 2.3354688 -3.371077 7.3067484 10.169988 -4.082337 -2.1782653 -0.03924197 5.3497906 15.070222 -6.7298865 -2.9656518 6.4719424 -7.115218 0.4125211 8.281388 -0.74256843 -11.334375 0.89903975 -1.5527412 2.6983454 9.503192 2.9267607 6.2105045 -7.1736774 -8.02928 1.0561135 -4.809355 -3.2661066 7.2908883 -4.1042094 15.965117 6.2234077 -6.4493804 -1.8839195 2.9078948 4.71316 6.9939246 -1.9945211 0.6303234 -1.1441228 7.261782 5.189451 -2.1993716 1.6142267 0.1082806 0.73503894 -9.290465 -1.524331 1.4993297 -2.3307068 -3.6179566 -0.70217526 0.034290336 -0.03702806 7.5932803 1.1994232 0.9485605 2.9553046 -4.5665035 0.6715679 2.8214188 -0.16433491 -1.6903307 -1.2419143 -0.3509385 -4.9697127 2.808005 7.801775 0.598638 0.79046404 -1.3003961 -0.798603 3.6944208 4.967524 -1.4933064 2.6362095 -2.5974872 0.20501895 1.7870787 3.7393425 -2.150621 2.4757686 0.24626198 -4.1442666 0.38267145 -6.7930455 -5.716999 0.5536729 -5.2095184 -4.798832 2.7554283 -1.0644885 2.594122 -2.8639953 2.6175957 8.739653 2.9031456 -1.4476943 -3.6770346 -0.6151161 3.6482513 0.5821552 -3.7927866 -2.816577 0.47051537 -5.6795993 -5.0451226 -0.31912833 3.0399532 -1.3800849 3.9298632 -0.8559314 -4.62933 -0.6773177 2.704762 5.050525 0.22766626 1.918646 -0.17003272 4.3408494 2.7715924 -7.9172187 -0.9049317 -3.9723613 -2.458448 -3.5874627 -1.5683507 4.391573 -5.4799104 -0.9248868 0.28117824 0.8526547 3.2650948 2.8000941 2.4338903 -1.1159817 1.806182 7.243084 12.199708 2.821675 3.096979 0.777848 2.083792 1.1447254 -5.1045694 -6.32609 -2.7278266 3.780111 5.9837923 -5.3542767 -0.70512545 -2.0457764 9.070444 2.6349058 3.050722 -1.2191982 11.320786 -3.3458354 2.190996 -8.616361 -0.57592636 -2.4830797 3.6196835 3.6391706	4-methylumbelliferone beta-D-glucuronide(1-) is a beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is a monocarboxylic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-methylumbelliferone beta-D-glucuronide.
41428	-1.1529578 3.960263 -3.502788 -2.603458 1.5760881 -2.4197066 -6.312834 0.20197828 -0.54712 -1.8738192 4.4864683 -4.450698 -1.3291501 2.8049207 0.60158426 0.49290955 1.9131416 -0.10506123 -10.239791 3.8813348 -3.7618136 -3.176395 0.78522277 -3.9981804 -1.5109397 0.6001805 -1.4669892 5.2777886 -0.14697562 -3.0259948 -1.8612058 -1.5722531 5.0957484 6.0369096 0.40982524 5.7866225 1.3324639 2.6133165 1.3771193 -0.9880549 -3.7166858 -0.45417282 -0.542227 -4.449223 -2.1864376 -1.5845091 4.439767 -5.2561398 -0.44354656 2.8785152 2.5555885 1.3944029 5.431869 3.3107839 2.7740197 3.3098345 -3.315112 -1.4118248 -4.3240137 -1.6405039 0.5346991 -0.38963705 1.4388429 4.5052667 -1.7790648 0.49025172 2.0662098 2.9332914 -0.46841264 3.1028507 2.2892995 4.2763286 -1.5806756 -1.5174006 -1.8320142 -0.14666426 -0.9222988 3.9629333 5.9443116 5.2505145 0.9765561 -3.3857937 -0.17507777 -0.28426138 -0.73746806 -1.1058149 -1.2102494 2.8376498 6.0890293 -0.64917123 -1.9730132 -3.096223 1.094778 2.3538833 0.30884594 3.1610694 -1.7508028 1.0253386 -2.8276129 0.8998899 2.832341 -1.8634508 -5.346567 -2.943321 0.2829125 0.41480145 -0.6754337 -0.037739925 -0.122493796 2.745292 -1.2742729 -3.8186264 -3.333592 -2.7518146 2.0489528 -2.2178988 1.7728198 2.9635906 -1.628991 2.7536457 3.0880058 -4.4894204 -4.5132937 -1.4680886 2.400523 -2.094711 4.9731665 1.9355282 -0.805863 1.1260189 2.4306865 -2.2188969 -6.0141816 5.3451886 6.008444 2.912756 0.26557928 -0.5314534 5.004638 2.16714 -0.33967698 -1.3173554 -1.1723893 0.41419607 3.7358315 -8.0838175 -3.5033355 4.140771 -4.8745785 -0.0054432563 3.5758731 -0.74863064 -4.764358 -0.060166635 1.3112311 0.48401785 6.313534 0.6819663 -0.59514695 -3.1632998 -1.7786853 -0.7894183 -4.659838 -1.7283235 1.4927733 -4.865693 9.344763 3.4481843 -2.978917 -0.14400128 -1.1109935 -0.34124735 5.9166703 -2.6660423 2.1230733 -2.8654249 2.8720496 -2.4665756 -1.9624852 -0.13384745 2.344964 0.6749131 -2.6285257 -1.9824919 4.737507 1.5929339 -4.133208 3.1197271 -0.6207883 -0.3083302 6.6366806 1.3269902 -0.43010712 -1.4467943 -2.7498868 -1.7662916 1.2964549 -3.0689533 -1.1339045 -2.4243267 1.0440574 -4.47871 2.2879822 1.8949382 -0.17598805 0.96456504 -2.262495 -0.24805936 2.985736 -0.050683774 -3.9908185 5.2197328 4.0192723 0.7618984 4.6595516 0.53678167 -2.3944488 -0.3198941 -1.6280558 0.99396795 3.1387389 -5.8713427 -4.294688 -0.0019081831 -3.3224363 -0.12750205 3.1344132 -6.0326424 1.9062726 -2.3688264 2.8349078 4.5663166 1.1404402 -1.2706401 -1.0937427 1.9130267 2.991033 0.6179122 -2.1815584 3.1693013 0.42499852 -4.3147945 -0.7192313 2.7982237 -1.3621523 -1.4820101 4.340491 1.4667823 -2.8147728 -0.7695534 1.696019 1.9498734 2.2856512 -2.049185 -4.1389246 -2.213218 3.2665923 -1.1828872 1.4454137 -3.770155 0.65634 -1.1841176 -1.6147103 3.0348883 -3.3905873 -0.7744818 -1.4590307 -0.04416409 0.6978963 1.1449177 1.2778803 -2.1032364 2.6998136 4.453742 8.165875 -3.4445946 0.15059221 1.4928777 -2.6066039 0.0020620823 -5.6767883 -3.6473553 -1.5093936 2.4577613 1.3008084 0.95370215 3.0012658 -1.5887126 1.8622456 -3.1192982 2.090469 1.6712642 2.111272 -4.6256847 3.849942 -0.6741946 0.8629064 4.4718266 0.29197684 1.6685526	Trichlopyr is a monocarboxylic acid that is (pyridin-2-yloxy)acetic acid substituted by chloro groups at positions 3, 5 and 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is an aromatic ether, a chloropyridine and a monocarboxylic acid.
5702129	2.2121959 7.6327167 -3.2564213 -4.80231 -0.59974515 -2.8162766 -9.123641 5.1186094 -6.632463 4.8910832 5.875431 -6.472625 0.9443092 7.7892475 2.461263 -1.6159873 5.2877493 2.136674 -5.6759896 2.963918 -3.963641 1.9144871 -4.3163834 -6.63243 -0.19001603 -0.84520245 -0.609171 10.132787 -3.8171694 -4.3606577 0.06952186 0.6021758 1.9734741 3.2129662 1.8085798 1.7542711 4.2509704 2.1000845 -1.0000893 -1.654603 -3.4967742 1.1944176 4.6416874 -2.919389 -3.0091314 -1.7627255 7.536674 -5.9736366 -2.353452 1.2406389 6.4892707 -0.6950657 2.6335733 1.6972623 -2.9050713 -0.06198411 -3.3937745 -4.3074236 -5.0756583 -0.4074555 2.6346326 -2.4219139 -1.1824361 3.7910578 -1.6786873 2.759755 -2.6725862 -0.528319 0.45773208 2.2676582 0.013734281 2.5098953 -2.798899 -0.59611785 -1.6309323 -0.58012426 -2.3314507 7.461978 6.101916 6.2717996 -0.5483046 -3.2084877 1.7625607 2.118506 -0.88422406 -3.172654 1.9752405 -3.0107656 9.445871 -3.4592555 -2.5382214 -6.0756445 -0.4541189 1.8682692 -1.5634947 3.593133 -2.637007 -0.6027177 -6.413471 0.98557764 -2.8715475 -6.265437 -5.9969215 -2.7044392 2.843274 1.9485027 -0.84264356 -4.973709 0.6411516 2.8342867 -1.1841077 -2.4441926 -4.1328344 -2.422863 7.178844 -5.1459427 3.0625038 2.034427 2.0814064 6.533649 -0.10002567 -1.3721604 -2.7868364 0.49571556 7.193251 -6.64318 6.7164598 4.7773266 2.417312 3.569338 4.9597034 0.9450424 -10.070625 4.4733706 6.520814 1.9989027 -2.0526164 -3.2369351 1.8619485 5.4449654 -2.4616606 0.32416916 0.9297076 4.178479 6.5173416 -7.0789375 -3.0342283 4.268814 -7.061527 3.0634787 5.4427915 -4.6703186 -9.002847 1.9039799 -1.1002023 -1.6742357 1.6699498 1.6147158 3.233137 -6.98079 -1.7018679 -1.8261456 -6.950814 -3.7567837 1.7611984 -4.523149 9.674426 4.991006 -1.0362011 -3.385902 -2.4571416 -3.6728933 6.1077585 -0.8385334 1.5274723 -2.9496796 0.87952965 0.54665136 -6.099824 -0.07939133 8.042263 0.22018103 -4.1001587 -0.8453182 5.1124864 0.5244616 -4.4234953 2.6999495 -3.8845387 1.245524 8.665231 -1.5821629 1.1215124 -2.7238245 -5.9502316 -2.1441088 1.4127884 -1.8808235 0.08112365 0.6407657 3.658714 -7.535803 1.4811616 3.5100453 1.3730872 3.206696 2.8002386 -2.874736 5.4186954 5.5274825 0.1621771 5.636851 2.4773502 2.2805252 5.8619494 0.8471977 -0.15806416 -0.45865694 -1.2776599 -1.3971186 5.016869 -8.586652 -7.1447926 -5.7253737 -7.0692687 0.85078746 4.7567244 -3.5743542 1.4730325 -1.8547097 -0.69891804 5.5967426 2.347659 -2.7206383 -0.18621618 2.4539015 -3.1442688 0.5194696 2.1315234 -2.603321 -0.44122165 -5.9329004 -5.9128203 -0.20745754 -4.4851284 -2.287101 4.0127816 1.6920686 -5.756597 2.7504663 4.170293 6.212835 6.7951746 -1.9793884 -4.591165 1.6646223 3.9179108 -4.66141 -0.5377134 -8.086381 -3.704642 -1.5374378 -5.9642305 4.2835464 -6.3102975 -0.73159015 -3.1784332 0.17683472 1.3977704 6.0301404 -0.16301237 -0.72577643 1.3411506 6.585497 9.705044 -6.697177 0.3561634 3.0380552 -3.5007498 -1.1709049 -8.804696 -4.9429264 -5.888374 4.4140434 1.9327306 -4.020226 3.4765754 -1.9731683 3.3913462 -0.728151 2.1176722 1.4144082 5.811201 -1.6960033 0.95945954 -5.1783524 1.4612345 1.3635154 -0.69989043 4.510385	Triprolidine hydrochloride (anh.) is a hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine(1+).
9895	2.950716 2.9232843 -1.6709579 -1.4255651 -3.2392008 0.62746745 -2.9751573 0.7222705 -2.142261 2.7542524 5.918803 -3.6294491 1.198156 7.675007 1.3469703 -1.7444079 5.789946 -0.26143032 -3.835128 1.6010733 -0.9343393 -3.612345 -2.734032 -0.4458105 -3.3450208 0.6306844 0.9935147 6.988899 -0.45214355 -3.6290596 0.54140025 0.86208177 -0.5496792 2.886169 5.2928424 2.2225485 1.5626584 0.031738274 -1.2777687 0.05113095 -1.8263847 0.26252154 5.2933717 -2.5937243 -0.69275 1.2465898 1.9806291 -2.0609877 0.101169154 0.1885433 3.158187 -2.2367344 0.4384259 0.4915713 -0.39324778 3.2729406 -0.8945352 1.1609623 -1.1186757 0.8010154 2.1318526 -0.88709664 -2.018625 3.663182 -1.711816 0.68684953 0.6301657 3.0919662 0.48234463 -3.1632433 0.7966064 -0.116393544 -2.7526917 -2.2761605 0.98319256 -1.1860427 -0.7268133 4.8759995 3.4750996 3.1095047 -1.6478425 -1.8003519 0.2702789 3.7327728 0.42588383 -1.5870911 -1.0625881 -3.3859763 5.3723907 -2.7782366 -0.053892434 -0.45553017 -0.13671365 1.2020591 -0.53240585 3.7196891 -0.10162738 1.1085472 -2.5578895 -0.09544912 0.96011186 -6.9274774 -2.7724304 -0.14728016 0.50462705 1.5859497 -2.2170732 -3.193105 -0.20825502 1.3901445 -2.8733578 2.3058279 -1.5863689 -2.7748415 1.856831 -2.7588928 0.026785232 -0.65616703 1.5911193 4.6587534 0.8397184 1.5269737 0.60125923 -0.966298 2.745123 -5.006218 4.450847 -0.20734544 -0.3111751 2.8937578 0.7439611 0.7077735 -5.287311 0.4881915 3.3034382 1.8594598 1.3201689 0.49147698 4.7903185 5.077754 -1.1914624 -0.29065406 -0.88015157 2.38976 0.4974925 -3.9694123 -3.8063817 2.9465773 -0.99602103 -1.645996 -2.4621534 -1.0823195 -5.0121374 0.6836503 2.0457966 -2.3444974 0.6674101 1.5949067 2.1911407 -3.1475081 -1.2957174 2.9065766 -2.5134978 -1.5666163 -2.2705195 0.4758348 1.7339923 2.4819841 -1.0314097 -1.5209895 -0.030644596 2.3781374 0.010107198 0.66868424 -1.6921573 -0.7580982 -1.5787388 2.3506305 -0.23993228 1.112745 0.10361737 0.57382035 -3.15861 -0.31286222 0.38726705 -1.6632497 -3.4443493 1.8819747 -1.0765426 0.20159093 2.9311302 2.3547182 2.5136855 -2.4224448 1.0396369 -0.00037053972 1.7269609 -3.0025544 0.86185104 1.345309 2.0180178 0.44620723 1.5798371 3.069199 -0.064055875 2.2581556 2.1692598 -1.0655864 2.251076 1.5062679 0.4881826 0.9736851 0.010574356 -0.93717283 2.1014392 -2.0381517 1.4782746 -1.7305465 -0.11498928 1.4746661 2.5924573 -0.77135164 -3.0248418 -0.46033785 -0.6679356 -1.7219709 1.3682729 -0.64582276 0.038307942 0.7479014 -0.8590924 0.8662866 1.4898691 -2.3117814 1.540556 -0.14784741 -0.15595897 -1.5477952 -0.08810401 -3.8979676 -2.1065197 -0.82395744 -2.886942 0.116284 -2.5009408 0.09027526 0.5506065 3.0801065 -1.7015889 -0.23677817 0.38823438 1.6421005 1.2819132 -0.2894415 -0.31776723 1.1299357 2.3797445 -1.0404013 1.3209419 -1.9307175 -2.9967885 0.010618508 -3.6377058 -0.15850694 -4.1158147 0.028704204 1.4569777 0.20060612 1.8720615 0.6773653 0.16742513 -0.8250909 -0.16932166 4.272629 -0.19722037 -1.6706977 0.27143002 2.334459 -0.4001142 -2.4588628 -5.9306602 -0.077574626 -1.5578904 0.6541637 0.61569166 -1.5534557 -2.7949207 0.5148839 2.9693112 2.682825 0.7834195 0.52587354 3.5776603 1.5959969 -2.0559855 -3.7405558 0.031501453 0.17419106 -0.6707791 1.5909843	Beta-cyclocitral is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.
71581171	2.6067288 8.121026 3.1421742 -15.788602 1.8954835 -12.783251 -4.4621744 10.57509 -10.23521 5.1278405 9.891648 -19.559301 -0.45075098 -4.863884 -4.3193126 -6.5449986 -5.823298 6.4406223 -18.384628 0.30710003 -14.518283 -9.24404 -1.566045 -24.910479 -5.535841 14.649978 3.2247713 14.84638 -10.546784 -10.83445 3.9393742 -10.182731 -3.2986152 11.866158 13.367761 12.173387 -10.738935 24.0536 -7.6206985 14.641385 -4.9962983 -17.1452 -2.2852535 -4.1027637 -19.133158 -1.1202034 -4.914462 8.019053 -1.5535688 15.532248 13.341369 7.2630134 10.025306 10.018859 10.068556 -12.204106 6.344155 0.2035923 0.5925861 -6.534947 -4.5643296 -21.920616 7.2733808 23.510069 9.137285 1.686536 1.6159436 -1.3188198 2.026442 -3.0964463 -1.2020495 -0.1348871 -9.831806 10.229411 -6.151577 0.63589126 -3.033942 9.719723 2.872692 4.747547 -15.090027 -3.695297 0.737727 13.038975 6.0769153 -4.4942026 9.130855 7.1105304 24.821829 -8.565055 3.4818473 8.535152 7.8555655 -2.191614 3.0992112 1.8276345 0.37085995 1.7552516 5.819572 15.408913 10.901256 9.390497 -9.941167 -3.8171227 -12.639672 6.221767 -1.1863084 8.170874 5.3989506 16.000238 -10.249413 6.263391 -15.108222 -2.6194315 4.216817 -4.655629 -3.4089885 8.9348345 11.478907 19.20325 19.932627 9.954931 -15.953091 0.19190703 5.902843 -24.821392 13.954351 22.567991 0.43547085 8.879401 22.990204 -9.970891 -9.313821 8.8575 13.1542425 -6.6575923 5.82891 4.5480194 27.202883 -3.9171011 -14.268627 0.7091931 1.9310591 11.109488 21.545883 -29.114807 -8.815178 18.585316 -14.949482 2.1746416 5.5258217 -1.2514584 -14.279509 7.9391003 -7.868826 5.21235 11.393198 18.94167 25.65624 -1.1563047 -16.766754 3.2693233 -10.584634 -15.377971 12.866806 3.139869 14.031459 13.855855 -7.4339476 12.897263 4.712901 19.110188 -2.2960644 -0.0834025 -6.450646 -3.094436 26.821573 14.632772 -26.349718 -29.565472 2.4296825 1.5482124 -9.964003 5.0407157 14.029821 8.467476 -2.6803281 1.6542962 12.272781 19.264153 5.985889 23.389544 -6.3109016 -3.3414981 -0.32218757 2.9345388 1.4935592 13.242415 8.947078 1.727054 -10.860787 -0.75763625 7.24347 7.2715716 4.714328 -14.690046 1.2844727 1.277587 2.1502848 1.399739 -3.242158 -3.3893635 7.2101555 -14.33458 -1.9207735 1.2250652 -14.4408865 -1.2251501 15.798544 -7.911417 -6.4932857 9.456154 -7.6474786 8.710454 -33.03641 3.0538979 -9.904581 2.5507326 -14.565816 17.259796 -0.31557608 4.232317 -11.879271 -7.228108 4.3657126 -2.1999383 18.689495 1.7717465 -8.5810995 1.7890162 -2.3507075 -5.172467 7.334206 -5.187078 10.63921 7.432311 2.2257519 -6.1609607 -8.641043 13.19802 12.05199 -0.15384747 -1.7278234 7.806361 1.1956859 -6.633801 10.782697 -13.276731 -11.425179 -3.79437 3.5937798 -10.49165 -1.3584021 -6.6778545 9.932874 1.3613894 3.0238235 -9.861691 15.641202 -7.575081 -7.2263823 -8.69236 -1.9136101 3.4815166 6.3257585 19.552032 -7.1359043 -7.3906674 12.130941 -7.2501397 -10.625696 -1.2171067 -5.0566487 -1.7000521 19.677515 6.338109 0.005747229 1.1122746 13.435746 10.412679 15.857362 4.39576 13.665479 -5.2502227 3.2426977 -17.463133 7.5980964 -0.64266837 8.921828 9.903654	N-(2-hydroxytetracosanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
4338370	0.9823314 5.1214223 -1.3658171 -1.4125102 2.5054822 -6.1305437 -5.2796106 2.6113079 -0.67533064 2.5078828 4.517846 -5.351399 0.43298134 2.4176364 1.8064824 -1.1163 -0.0034636725 -0.47665757 -6.4453664 2.1827974 -3.407256 -3.7253425 -0.86441565 -2.7832117 -1.111533 0.36145827 -1.5409614 2.6429632 -1.4047086 -3.413146 -1.4314461 -1.1597797 2.1864507 2.6761413 0.58999276 3.5366373 -0.76431054 3.075986 1.375412 0.5936216 -2.3050327 -0.2800504 0.38543856 -0.93411744 -1.3891757 0.9256277 4.2815485 -2.3908083 -1.6273407 0.7067142 3.8445144 -0.7640708 1.8237686 2.0410132 -0.739465 -0.9210167 -0.49589258 -2.6511242 -3.7206209 -1.4017859 1.273386 -0.0756513 0.6742258 -1.1579609 -0.69355226 1.3485026 1.7586098 2.9305367 -1.8440859 2.2072563 1.6054623 -1.4215611 -0.8723621 0.3259716 -1.465822 -1.9251682 -1.3055761 3.0210853 6.4654636 2.6786704 0.7820982 -4.5736957 -1.2730972 0.62653434 0.4260974 -1.8950334 -0.46990916 0.9076918 2.7203739 0.16994853 -1.1829408 -2.2763336 -0.73339367 0.5830302 -0.75732213 0.93102777 2.351061 -2.4566503 -3.1966848 0.091500364 -1.1533341 -0.4917631 -2.14431 -0.090822786 -0.3326636 -0.30742383 1.9763896 -3.1530337 3.5750523 -0.5623868 -5.239439 -1.1379486 -1.2215372 -0.3031466 4.4036393 -0.98773575 -0.10925686 -0.52614725 1.1796356 3.5876744 2.8646972 -1.9931002 -4.5680923 -3.3868732 4.169709 -1.6232667 3.8677666 3.297194 -1.1376694 1.2777246 0.7874325 -1.4656361 -3.1076102 1.920585 2.1996903 1.7752283 -0.08994782 -3.6980147 2.5336013 1.9244328 2.0645995 -1.250347 -0.1638149 2.0617664 6.0282583 -1.3166802 -0.6585067 4.8062406 -3.0563688 0.096169755 5.03592 -2.2241092 -4.6708784 -1.8833866 -1.1786008 1.5828854 3.38881 0.4822322 -0.35951155 -1.928602 -0.66461205 -1.2080611 -3.265036 -0.7247116 3.41505 -2.6079593 5.832828 3.3048573 -2.573932 -3.720198 1.0700343 -0.18379441 4.5029306 -2.5410156 4.0470624 -0.824704 5.2014847 0.8027889 -1.2335958 0.90638524 2.192278 -1.0011711 -2.8472247 -3.675648 2.0968993 1.6547166 -3.782773 1.3348963 1.4497616 0.037195235 5.0696483 0.7394619 -1.0819602 -0.84956574 -6.3719416 -0.2915489 0.73827577 -1.2517062 -0.9924647 -2.1367393 -2.1160321 -5.492533 2.1791039 1.2300987 0.6775719 0.13243052 1.4870565 -2.295729 4.3601046 2.6999536 -2.5528955 5.5386195 0.17439115 3.685671 1.7222276 -0.09253734 -0.10852969 2.4494643 -1.5132266 -2.1747985 1.1929865 -6.1066494 -3.9151149 -1.2495772 -2.800739 -1.5584601 5.8770394 -4.8123045 1.792271 -3.8533204 1.2524446 6.960083 0.7762203 0.007899046 -0.30049664 1.5603969 -1.0111061 0.5367586 3.2516963 0.023109004 1.8924214 -3.5308585 -2.034339 2.0599494 -0.22226435 -2.0896652 3.9036875 -0.17207146 -1.5825083 2.4711847 0.4684015 4.1956863 3.6847596 -0.5209272 -3.364695 -0.2426592 2.4548006 -4.201013 0.88175416 -5.5411634 1.4730406 -1.8540746 -1.0615432 3.1219704 -2.0345907 -1.3037747 -0.21413088 2.607346 1.1960819 3.7926133 1.2456458 1.7496885 2.9924936 4.255651 6.5523963 -3.0592961 4.7922273 0.9069421 1.3544798 -0.31650627 -3.0610597 -4.1245832 -1.513896 2.9154508 2.5682728 -2.802337 2.4061453 -0.098902665 0.3078362 -2.0476358 3.8978043 0.85494643 2.2971442 -2.5525022 2.8682637 -1.7589815 0.6133215 0.30293402 -0.005282402 0.6723527	2-nitro-p-phenylenediamine is a primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). It is a C-nitro compound and a primary amino compound. It derives from a 1,4-phenylenediamine.
7814	-0.3459494 2.8715374 -1.9781108 -0.8196115 2.733542 -4.3754263 -4.1682224 1.7356297 -1.912961 2.0385156 1.7797549 -3.5702724 0.591385 2.1732297 1.4040649 -1.3064007 0.8159821 -0.29258162 -5.40914 1.295084 -1.7006878 -1.2701039 -0.5000863 -1.9319779 0.7997458 -0.17639077 -1.4416734 2.1755888 -0.9436915 -2.6136203 -0.4007613 -0.06900682 1.7139198 2.1911542 0.44823337 1.895403 0.11573978 1.1789703 0.86494863 -0.97067684 -1.129201 1.636546 1.3783473 -1.0634104 -2.3561172 -0.8450243 2.9187467 -1.4056119 -0.64237076 1.1809753 2.301381 0.16043086 1.3129852 0.32031542 -2.0067933 -0.26330018 -1.5810432 -3.3242238 -2.183244 -1.6512607 0.50733167 0.09726791 0.68808436 -0.45218465 -1.5653476 0.9705886 -0.07719588 1.1161141 -1.8298429 2.3505204 0.8139477 0.78923345 -1.4130672 0.024707898 -0.6629029 -0.22266689 -1.5969034 2.4697294 3.2694132 3.4686618 1.2612025 -2.3578334 -0.060406893 0.35817757 -0.95079255 -0.5998132 0.46346316 -0.06330107 2.5749764 -0.99242485 -0.945505 -3.180996 -0.44746727 0.5172486 0.31249398 0.12380539 0.4537699 -1.0582421 -3.477271 -0.40865678 -1.4211115 -0.9064549 -1.7046643 -0.1734834 1.9353485 0.53228104 1.5118914 -1.9270593 1.8383516 -0.14163782 -2.9933455 -1.8130761 -1.6390082 -1.0867926 4.563397 -0.70925486 3.1467454 0.20343804 0.37619582 2.430604 0.6466318 -1.8116211 -3.2349718 -0.3246879 2.8284419 -1.3469725 2.4825544 2.4507966 -0.018794939 1.1467383 2.4738593 1.0794336 -1.9883397 1.0481011 2.3785746 0.52592856 -1.3139045 -1.014479 0.49326032 1.4281331 0.7280047 -0.4783023 0.7337244 0.9644192 4.6594234 -1.4089463 -0.8093164 2.092709 -3.6302586 0.8060179 4.9970717 -2.3791776 -4.167119 -0.13202167 -2.0906317 1.0821899 2.0492961 -0.035258345 0.41288066 -3.5098705 0.8142272 -1.8238244 -1.8022684 -1.1796466 3.0631545 -1.7556897 5.400239 2.1985273 -0.51982075 -1.8942758 -0.18166521 -1.5030376 3.4608846 -0.43110144 2.5439692 -1.1150851 2.317296 -1.0898631 -0.9165056 -0.058817416 2.7085314 -0.86261547 -1.5973842 -2.8445196 2.7933989 1.144133 -2.5942497 -0.36641288 0.87929404 0.040225342 4.5022674 -1.2828825 -0.38865575 -0.3246038 -3.5218754 -0.10241769 0.75396013 -0.65380895 -0.22465518 -1.6022531 -0.22420204 -5.0589323 0.8836531 0.4474518 1.2394525 0.74662346 0.7732121 -1.7648448 4.291843 1.080497 -1.2447585 4.577014 0.87757605 2.2834954 1.7596347 1.4661586 -0.30250388 2.7958407 -0.8746909 -2.3958454 1.0226519 -6.4056416 -3.423032 -0.54312676 -3.2626202 -0.22898391 1.9489063 -2.353423 0.87821555 -1.6960061 1.2030948 4.987978 0.14531757 -0.19694218 -1.5244527 1.2420226 0.033957295 -0.39774853 2.1115224 -0.9711292 0.7423246 -1.8762192 -0.57643354 1.380241 -1.6090217 -2.094222 1.64799 -0.8476029 -0.41344878 1.7417973 0.7857466 2.4250653 1.4618793 0.67473686 -1.0680015 1.2706878 0.91232705 -2.3877203 0.036285266 -3.3015819 -0.28864124 -0.58733106 -2.452185 2.626009 -1.2446177 -1.4367539 -0.53766215 1.7030079 -0.20363358 3.0505888 0.18987258 1.1348485 0.5970117 1.682424 4.0992036 -2.4451096 2.5894234 1.6114984 0.45499137 0.27990925 -1.2862755 -3.8856583 -0.2727934 3.0793834 0.616519 -2.3897803 2.4380949 0.10217783 0.41240817 -1.4727018 1.3175355 -0.07803942 2.2258255 -1.2223893 0.46641877 -2.0959492 1.0909864 0.6118649 -0.8423331 0.60867286	1,4-phenylenediamine is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen.
52925992	7.683576 17.19196 4.080292 -14.057131 1.6510711 -14.919056 -8.5350895 10.705889 -13.277224 10.543373 20.60302 -16.459734 6.4753265 -3.6096182 -1.7637553 -8.470966 3.31556 13.651731 -25.754036 3.6282454 -9.459844 -6.823631 -0.026523305 -24.473358 -9.98528 13.386486 1.0530673 21.055408 -13.633843 -14.260027 1.3586031 -10.77995 -4.857153 12.385266 22.33405 14.249688 -6.55328 27.49908 -1.9761946 13.658877 -3.2422526 -17.013788 -5.079036 -8.49859 -23.206253 2.692593 -2.6666055 6.884461 -4.786441 12.095919 19.782742 10.219514 13.354957 13.223986 11.541277 -15.0710125 0.48632315 -1.5601759 -1.6652884 -9.672784 -2.7012217 -23.71495 3.6989639 30.21429 7.411114 3.8187907 3.0852623 -2.4069536 12.031682 -8.332647 3.69774 -1.2195114 -13.631128 10.407822 -4.9245577 4.384208 -7.736607 16.77152 6.04661 7.5688524 -13.674222 -2.6923816 2.2775967 18.529888 4.8571277 -1.8091979 5.55288 7.434174 26.802877 -16.60122 4.427025 9.865599 15.165314 -3.0236897 -3.2081227 -1.42978 6.202038 -2.2670984 10.574314 12.906272 13.626933 9.027186 -12.317941 -3.1663141 -20.455978 8.997507 3.0490935 0.60611814 7.914571 19.842777 -10.251736 5.670403 -21.971102 -5.406438 2.1781948 2.7000802 -9.862611 11.084391 15.503556 19.281187 27.605461 4.8760114 -10.291428 -0.94715613 14.808351 -37.07645 21.731354 28.884993 -1.9063874 19.544062 25.183985 -13.992316 -11.28728 11.124299 21.166157 -6.6864944 9.1228285 5.3650537 30.62697 5.23118 -10.988468 0.70170134 1.7384964 10.693653 26.622892 -35.52685 -9.914905 27.137653 -19.918392 2.2613208 6.475857 -0.5282558 -20.22575 5.194925 -9.435692 9.131343 11.896578 24.98448 34.17569 -5.767191 -25.133821 7.2561007 -11.889501 -14.789526 18.419329 -0.75572133 15.90288 21.823214 -12.248447 14.489203 8.286444 19.111715 -0.9150221 3.6968303 -4.5556207 -0.34270477 33.702362 10.343889 -21.889011 -22.52474 2.5961812 3.143495 -12.056457 1.8202093 17.89054 9.821645 -4.693362 -0.9942521 12.049432 16.520578 6.183576 28.942266 -0.009017795 -4.5115128 0.81997454 6.825686 8.383696 12.890654 9.521311 3.5640955 -14.295998 -0.8284546 8.245578 6.592148 7.292965 -12.345669 3.0249276 -3.3108819 4.0214067 2.4245691 -9.026863 0.49077848 12.169953 -19.097115 2.982743 -2.5667958 -8.561376 -6.9856005 22.6132 -7.4398823 -10.125179 16.25549 -14.363192 11.5353155 -40.6764 6.539611 -16.260483 -0.06672789 -13.704107 14.459066 6.7203703 8.308703 -10.392581 -13.183282 3.9336717 1.9908121 27.394287 -3.01177 -14.186449 -5.251174 -2.0833757 -3.8509169 6.553665 -6.49011 5.5336213 6.1246223 0.23717695 -3.9455457 -7.806491 21.150576 16.494642 0.5784068 -2.8330002 2.5267277 5.5574536 -6.7066674 16.554384 -17.033007 -15.3145075 -8.7201 6.608356 -13.094241 -2.8969903 -10.391716 13.132315 -0.2810979 7.6510186 -11.078181 17.983852 -8.964787 -11.953767 -4.980288 4.3630157 3.5688117 3.96025 28.746038 -7.5995317 -9.273758 16.381382 -8.741101 -11.35885 1.4533288 -9.238995 -1.1813385 19.756504 10.262907 5.4715 -8.234738 14.848198 11.660494 18.18028 2.0746262 14.762805 -3.5489533 10.081719 -11.995045 7.313823 0.9196554 7.4126835 10.499972	1-stearoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.
11160579	-1.7279077 4.7534604 -2.4826722 -0.882131 2.1635125 -5.0433097 -5.0615582 0.9932761 -2.6360795 1.2068743 2.865677 -3.9563537 2.046228 8.187399 4.528318 -0.26410273 1.3875495 2.4781005 -6.0435767 4.864087 -2.8045375 -1.3228528 0.648659 -3.8440511 -1.7158006 -0.6664071 -2.2065318 5.179188 -2.3809366 -2.4149373 -0.7366382 1.3109126 2.9106917 2.1880813 0.7054071 3.1960077 1.0126383 1.7072146 -0.65142125 -0.7259292 0.25402325 2.0892844 0.2544143 -2.4726562 0.4852426 -3.5309365 6.9096246 -4.4360356 1.2587298 0.5466864 3.5966828 -0.22619069 4.2137175 2.3363957 -1.6703233 -0.9324809 -2.1407561 -4.3253727 -3.5526767 -1.8454792 -2.790774 -0.92912215 -0.7555735 2.2983148 -2.369719 0.23537633 -2.305318 0.034837537 -1.3770092 1.9622457 0.42947736 3.049019 -1.9263994 -1.1048155 -2.4928033 -1.0733275 -6.385473 4.9074955 5.3015184 7.0319257 2.479048 -1.4330063 1.671432 1.2411191 -1.8808571 1.1643193 1.7804363 -2.3950524 6.214919 -1.873807 -4.2605095 -4.2996273 -1.2960093 0.968512 0.8886667 1.023948 -0.11180682 0.08929877 -3.6099775 -0.44051066 -2.3577096 -5.295968 -4.3178387 -2.914633 4.178615 0.4963936 1.0083948 -5.4526114 0.073623285 2.6409938 -1.0680968 -4.680147 -4.942387 -1.8244654 4.8220363 -3.2899113 3.9056263 1.0056245 0.8519709 4.646455 3.7955477 -2.794401 -4.2777977 0.8050242 7.56512 -5.792547 6.1874614 2.8680356 0.07616487 3.035011 4.4918323 -0.7954964 -6.5774746 1.4553533 7.319101 2.251471 -1.7894913 -5.451112 0.62142503 6.5261965 -4.1111903 0.6047851 -0.54011416 3.0568275 7.267286 -5.5496845 -1.159889 0.77317 -6.6707797 3.2515676 7.03378 -2.0730596 -9.454668 1.5903916 -0.82558477 -1.2415993 3.680847 -0.25183132 1.5146401 -8.063562 0.5387411 0.9882553 -4.3536034 -2.319109 4.1369877 -4.5747957 6.487615 2.96397 0.07387692 -2.9389472 -1.4286792 -2.0718694 5.357181 -1.3416976 3.5125065 -3.449433 1.0368989 -0.04715945 -2.4419236 0.40711462 6.3417845 -0.5408025 -2.2668693 -3.7574432 5.1862464 -2.1021564 -5.932071 3.6420887 -2.209932 -1.3009208 8.819591 -2.1840796 0.70639557 -1.3547845 -4.379454 -2.0693219 2.8053625 -2.3617196 -1.611608 -2.0748234 3.6725564 -8.245436 3.4571111 1.2155511 -0.25736493 2.5278015 -0.5752398 -1.3324778 5.6168776 2.5972564 -0.82177335 7.114296 2.4461076 1.9190443 5.424118 2.5953336 -1.2065458 3.4278321 -2.5429647 -2.642121 2.7938185 -8.26196 -3.7792163 -3.9572515 -5.71097 -0.22317255 5.3039002 -3.4069505 2.639133 -4.1594634 0.7557982 6.2338867 2.8425858 -3.0741897 -1.2035742 0.76324445 -1.9073911 0.27194786 2.299728 -0.33103257 1.6248131 -5.816464 -3.3731987 -0.38958955 0.13958743 -1.6974944 3.4571211 0.7481803 -2.0464382 1.9487159 1.2289115 4.279327 3.236467 -1.4769204 -4.387489 0.51650155 2.669102 -4.431686 1.3858954 -4.8907557 -1.1710968 -2.1801376 -5.8906918 3.5701234 -4.751874 -0.42428976 -1.1512995 1.6111822 -0.045033395 3.497028 0.81724745 -0.46657848 1.619497 7.043245 8.428836 -4.510669 4.6041484 3.4131026 -0.51339114 -1.5164585 -4.2717633 -5.719503 -4.53308 5.4967318 2.5227227 -4.1257753 3.7336416 -0.31815138 2.6208518 -2.3191137 1.8332891 1.6885109 4.817326 -2.4951007 1.6278437 -2.9255252 -0.31031126 1.7467806 1.2438561 2.302867	6-methoxycamalexin is an indole phytoalexin that is camalexin in which the hydrogen at position 6 on the indole fragment has been replaced by a methoxy group. It has a role as an Arabidopsis thaliana metabolite. It is an aromatic ether, a member of 1,3-thiazoles and an indole phytoalexin. It derives from a camalexin.
67683363	-0.48836747 14.964642 -4.271814 -11.168983 -2.251084 -21.58261 -18.500372 3.9480467 -5.4484105 3.8186243 15.605156 -19.660175 1.0535048 20.755299 5.994326 -4.4772573 10.031515 3.005307 -21.971478 16.396143 -15.170372 -4.7377706 -7.8571906 -15.685483 -9.932546 -3.1781595 -0.6463548 22.415766 -6.5002165 -10.581162 3.3674517 -1.8580912 5.661496 14.970771 8.980344 8.745233 1.6422288 7.58465 0.7542507 0.21784888 -5.081623 7.798423 2.953081 -6.9739966 -4.7582183 -11.110825 16.212715 -7.9243317 2.458792 9.848323 16.453413 -4.4410424 5.8558974 8.733317 -0.3041342 -0.18148962 -1.5961965 -6.438247 -12.985257 -4.0716763 -4.0655518 -4.618605 -0.27659088 14.564757 -8.544161 2.6713865 0.43201485 6.5444655 0.836909 5.470995 -3.1611412 11.39183 -10.6890135 -2.9167404 -4.5486097 -4.268712 -18.924698 20.816605 14.94889 23.707233 -5.394419 -10.13492 1.000335 13.659754 1.9665319 -9.167459 4.4852486 -5.1315694 26.404022 -10.159643 -7.02816 -10.467205 -4.0677085 6.9967313 -2.0038457 8.936962 -2.179628 -0.37905884 -11.336775 0.30198327 -2.3852246 -12.983704 -16.776287 -7.4904957 13.899627 0.66581833 -3.0133417 -15.908067 -4.704758 17.065144 -9.117727 -11.785644 -10.993667 -1.3091635 21.889658 -13.705109 7.154954 8.139313 10.866243 14.420739 7.3441944 -1.3642392 -16.169754 -1.4996032 23.680128 -23.332737 28.036442 15.558565 -0.19105738 8.52399 16.300581 2.3377368 -26.317804 14.319686 23.470905 7.3917427 -1.6493821 -5.5020337 13.947072 17.671974 -8.099922 -6.1697783 0.8592911 12.589456 21.832098 -16.376677 -7.759899 11.412616 -18.773964 4.217283 13.851886 -4.4707093 -28.17265 5.0692525 -2.364585 -3.0449378 12.495486 3.9743838 9.545273 -20.537657 -14.089452 -1.9716649 -16.739548 -10.9311285 5.347209 -16.99894 32.19343 12.156209 -10.324107 -6.3952765 -5.4001994 1.1009836 15.777765 -2.115208 4.9050717 -10.059341 9.760271 12.5077915 -13.171838 -3.4556808 14.746537 0.622417 -8.970988 -0.42306685 15.876955 -4.3288493 -14.638793 8.854416 -0.5665561 5.073455 23.190994 -0.92444813 2.8397381 -11.43765 -10.979486 -4.9316688 9.792128 -3.0810728 1.0522735 0.38281965 7.8628035 -14.715836 7.744629 11.654468 2.7390625 8.767096 5.7029996 1.1250606 13.022321 12.632524 2.9397616 9.800144 1.6554637 4.6147523 12.867096 12.616886 -4.937319 4.852315 -5.849271 -1.9043705 11.886653 -22.21981 -14.576548 -9.422684 -18.955698 -3.1629002 10.043089 -7.2097325 -1.9997646 -2.8787951 2.636998 15.631367 -0.08613303 -7.926987 1.3516161 6.7635965 0.7923749 4.557358 0.9119879 -0.8283371 4.068241 -15.485218 -12.084537 0.3060388 -2.9577074 -9.637535 8.436246 2.0154772 -13.468156 1.6255977 12.842184 12.682631 12.217117 -0.8999753 -9.776504 6.1310205 10.433046 -14.436233 3.9114094 -12.615948 -6.7412047 -9.112337 -17.196838 9.178751 -16.204039 -1.4659479 -6.246566 4.658948 8.319853 6.28599 2.046279 -6.847583 2.3058865 19.327208 29.075512 -14.810833 5.927064 4.528206 -6.725013 -6.111449 -23.455833 -13.128924 -13.146839 16.707771 10.597323 -10.800474 3.5207853 -2.80198 14.1688385 -6.700251 10.244989 -0.36910525 23.916561 -12.27011 0.8338134 -18.497812 -1.3064959 -1.9453459 3.0699265 14.273503	Velpatasvir is a complex organic heteropentacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with sofosbuvir (under the brand name Epclusa) for treatment of patients with chronic hepatitis C of all six major genotypes. It has a role as an antiviral drug and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heteropentacyclic compound, a N-acylpyrrolidine, a L-valine derivative, a carbamate ester, a member of imidazoles, a ring assembly and an ether.
102509168	-2.6302214 11.111477 -3.6686957 -9.02533 2.924377 -15.729609 -13.280077 5.008301 -14.556322 7.25524 9.035299 -11.876778 1.4070662 -1.6752557 1.4529393 -6.6500325 0.28809935 -0.721785 -13.994419 6.7355914 -9.50382 -0.994255 -0.7645751 -11.121233 -0.68231446 0.0003296137 0.50304806 8.704143 -5.5943394 -11.83274 -3.4096541 -4.455445 1.4535578 5.8527884 0.010076594 5.5203767 0.36044538 4.2602644 -0.21603322 8.554578 -8.617097 4.054146 1.7919334 -1.6616883 -12.825766 -5.328058 6.423854 -2.4978054 -6.3974237 5.6074004 11.046721 3.46423 1.459154 2.2688394 -1.5626026 -2.830968 -0.6364583 -5.298608 -7.5230165 -1.4291177 -0.26612467 -1.6706603 5.696346 3.9897602 -3.9115531 8.869353 1.0189275 1.6043487 -3.3939037 4.4235396 0.84443355 10.902427 -10.282338 2.1285625 -5.763851 -1.5093427 -5.5408773 4.3352413 4.425175 15.268077 -3.4876888 -7.668196 -3.6304636 6.490679 -0.68159866 -6.1986694 4.401623 -0.0893223 12.481829 1.7028129 -1.9319503 -8.249238 -3.9585788 7.264973 -1.0179617 1.277448 -2.9135633 -3.550028 -11.740108 2.1064699 0.008707804 0.7026935 -7.7960744 -6.5818987 5.5179334 -2.0503695 0.019899338 -5.073847 0.42864543 5.468928 -6.1810536 -8.931433 -11.196585 0.075397745 10.086148 -7.1318083 8.735236 4.8826165 0.0018389821 8.169064 1.1572816 -3.0893824 -9.130946 -1.627427 10.95772 -11.619232 9.980621 15.060303 3.5335724 0.41960242 14.996604 0.31637946 -10.302838 8.620585 6.269549 -1.5388225 -8.11114 -8.183286 5.610858 0.8446372 -3.4999206 -3.1870863 4.1445637 7.4948344 20.037699 -11.978132 -1.6185616 5.9901843 -12.277058 1.8500941 14.070528 -8.46505 -12.420349 3.5937808 -1.1824808 0.2279774 6.953665 1.4656096 5.7239265 -12.055702 -6.730857 -2.6995769 -5.549527 -7.403676 6.888943 -6.1624584 20.79906 5.6774926 -5.306777 -5.6760964 -5.935628 -0.055230066 8.739372 1.7249553 6.0990853 -9.300688 12.608906 4.4015474 -17.080614 -13.438003 14.132274 -1.1991817 -8.967463 -0.17171319 8.649822 5.43701 -10.785585 2.279761 1.9446795 4.5769877 15.8433695 1.9398609 0.32607132 -6.9962635 -12.133826 -0.7972641 8.9746685 3.995962 1.0230875 -1.6322074 -4.3701215 -16.72045 3.2337356 7.600463 2.2550335 -2.87822 5.877732 1.7522539 11.336978 7.220623 0.3229699 9.349534 2.462394 0.08755875 6.988639 4.464333 -9.796162 3.6512754 2.7254725 -3.6272638 4.8312807 -8.684379 -8.429023 -2.9649515 -17.73254 4.0786405 4.593808 -3.7617967 -7.992982 2.9977036 1.3197595 11.284582 -4.2327013 -2.4391532 -1.121049 4.4086003 -0.025715634 -1.2311745 1.788364 -1.6026933 3.8891797 -3.9499533 -4.181128 -0.11740339 -1.54683 -6.8860455 3.2250912 -1.0295237 -7.601372 7.7382855 7.5837593 9.236115 2.5236907 2.7786283 -6.3481894 5.1872587 9.251141 -7.72645 2.5901945 -7.052005 -0.8827869 -6.6155343 -7.7209496 1.2671232 -3.194932 -2.3039098 -2.8862205 7.8367496 6.04678 2.9345036 -2.4018843 -2.807035 3.56434 10.91136 14.161073 -6.3944826 2.6242387 7.2628527 -1.8562839 -0.7170009 -10.602806 -12.174739 -6.369943 7.754561 8.587038 -2.2295563 7.957576 -0.1447084 5.0588026 -4.258652 8.792577 -0.17096496 8.303172 -4.91681 1.8735552 -9.458467 3.4928808 2.7251925 3.6273074 8.053589	GJ14 is a dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has a role as a neuropeptide FF receptor antagonist.
10696525	8.666821 11.160609 -1.1456845 -9.58918 -6.162367 -10.856088 -8.330282 3.4806929 -7.923193 8.441317 18.163456 -8.442175 8.65446 8.225017 4.4844103 -7.175061 12.217415 1.4566811 -20.204195 8.893606 -3.9462998 -11.668995 -6.7102504 -7.7529607 -8.3217945 -1.2555468 10.100336 17.714756 -6.051375 -9.321742 -0.82493895 -3.6242387 -2.2452056 8.803047 16.864906 8.783876 2.997409 4.1127534 1.9760057 2.3827536 -0.1161412 -1.2449969 2.6651638 -4.64001 -2.818276 1.102454 2.3450837 -4.426673 -4.4905696 2.4971693 10.90663 3.6902084 2.5768197 5.6710396 -1.5091822 2.5235765 -6.9212937 3.6363416 0.34101588 -4.9064775 2.0873187 -2.4604518 -3.8139174 8.718041 -1.8189492 3.5555966 7.5458155 6.3399243 3.981004 -7.984477 8.690064 1.8019755 -10.23479 -1.0374858 -2.133939 -2.0261302 -11.73323 12.811311 8.669341 14.178733 -6.637548 -1.7371571 -1.8860389 14.212107 3.3417034 -5.3644753 -7.665224 -5.9542656 15.784236 -7.5388923 2.5786858 0.8654226 1.5830082 2.843624 -5.0092626 4.474496 -0.5873009 -0.21917024 -7.8335047 3.0253198 6.0913973 -7.9793577 -11.453283 -2.124532 3.1829464 5.4316382 -4.046008 -4.8960896 0.30165535 4.7958755 -7.1302133 -2.525042 -8.983499 -6.9022417 4.4900174 -2.7379 -6.5783496 6.750334 4.73227 13.831624 8.741915 -3.689702 4.398415 -0.020220771 11.617541 -18.469316 14.020989 9.648335 -5.645794 9.481583 8.439187 -3.8067305 -13.232862 6.992791 13.323255 -2.7680662 2.0180762 -1.0125326 13.602663 12.806393 -0.5164746 -2.2018754 1.5633334 6.7208877 7.6901317 -15.896654 -10.150821 8.598123 -7.296325 -6.7447305 -2.1239617 -3.0993702 -12.403894 5.5689063 3.5717955 -7.0200677 -0.5086242 5.7109017 7.7820435 -6.229409 -10.169332 8.311262 -2.2304158 -5.563203 7.543501 -2.8646438 10.501482 12.802515 -6.206224 -5.2106504 -5.574063 12.151342 1.6972269 1.5100988 -4.3424773 0.90172243 8.741313 4.334334 -5.909194 1.2137257 4.8687387 -0.49145156 -12.972515 -1.1329951 3.356511 0.80510265 -10.345584 2.1450722 -3.8885758 3.4353952 7.0957184 8.169047 6.0151367 -5.044389 4.0539603 5.6462173 14.651395 -2.1123998 6.345289 3.1221156 5.132409 -3.2429008 2.4495523 4.4386954 0.987653 -2.0296052 4.570185 -7.3334346 7.4531 -1.1135947 -0.06978598 5.4071407 5.5734167 -6.129593 8.237461 -2.584655 1.2660546 -5.433049 1.3089442 1.6524935 1.9262553 4.7160606 -7.985046 2.4668293 -9.181142 3.3123593 -1.0678322 -2.5292175 -0.7924236 3.2249093 3.8198285 5.547436 4.421332 -4.5454617 0.1826117 -3.1146986 -0.9990004 -6.2091317 -5.9192586 -14.032259 -6.0526004 -3.973696 -4.6565976 -4.665848 -1.1828833 5.1094184 -2.5237408 1.4951422 -4.625416 4.149539 7.007262 6.9611135 2.038519 2.3580809 -2.970733 -4.082432 10.121641 -1.401478 -2.7104414 -4.872444 0.101612225 -8.476646 -6.1991453 -0.9586876 -6.6103115 3.255713 11.373273 3.2519758 6.962009 -0.6507648 -0.30650598 -5.880313 -0.47304857 10.126963 1.9159119 4.0495462 2.818571 11.416334 3.7758892 -3.6755116 -19.205332 4.5763516 -7.3460445 7.392155 6.86074 0.2712022 -2.714755 0.5981485 11.610391 8.090524 4.939669 0.6353968 7.589678 -0.07710832 -1.3638635 -6.5974793 2.229575 1.9327544 3.4883437 6.5138493	EI-1511-3 is a polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It is a tertiary alcohol, an epoxide, a cyclic ketone, an enol, a polyene antibiotic, an enamide and a secondary carboxamide.
101339211	-3.4434366 6.0863667 1.0498624 -2.8938222 1.2913895 -16.299225 -5.615 3.6124556 4.065242 2.520484 6.403712 -10.760405 -3.941118 14.30246 8.787082 -2.33403 6.435274 -3.1596854 -20.915894 9.211166 -6.7635694 -10.493538 -3.913924 -8.342576 -1.2471461 0.6146964 -1.3040614 8.385951 -2.753697 -4.7819777 -0.16010924 -1.0753387 6.01451 6.6057334 7.0199165 3.884754 -1.1524129 5.7209563 2.771154 -1.6016905 -6.513031 2.6579814 -1.6566466 -5.801204 1.0004861 -1.392887 8.230088 -0.80107236 1.1549908 15.076053 9.162971 -0.9825287 6.0693083 3.564043 4.0687084 1.530389 -7.5793858 -1.6129457 -4.7941866 -1.0885605 -1.727646 -5.218152 -2.2132387 1.8451399 -2.3771224 -0.1378571 1.6567811 3.4330554 -2.5184383 0.8293473 3.8209405 1.3876634 -3.4915135 3.422537 -2.502435 -6.4047484 -13.043981 14.647622 6.1454067 7.276909 -1.0669857 -7.627384 -0.8820048 0.64495885 2.3993843 -1.4140611 4.226723 -0.8886865 11.578189 -6.069882 -1.3656973 -8.354439 -1.3155006 0.19613723 2.1225245 -2.4558434 4.2772627 2.1370196 -5.4902987 -0.69333243 1.6403365 -6.4509606 -11.965632 -1.695512 9.4655285 3.5454447 -0.11985807 -3.2249002 3.268052 0.6678413 -7.333195 0.4632127 0.15795496 -1.9973539 13.687528 -8.078622 -0.56365734 0.09945792 7.3099074 9.907229 7.7637806 1.2894027 -10.032572 -4.8295107 9.84427 -13.572062 9.791878 9.220511 -9.227759 4.021801 2.4000418 3.3289409 -10.78089 5.70771 18.306135 7.8357477 0.19671918 -5.7846613 8.103193 12.364747 -6.167415 -2.2553568 0.9374914 7.061963 19.947187 -7.858113 -4.0457416 6.5449204 -10.946255 1.3560431 13.858378 -2.572036 -16.96616 3.3326175 -4.9791765 4.7976303 11.97841 4.528635 7.188768 -9.983013 -8.32479 0.85090685 -4.9741416 -3.8571982 12.419561 -3.8317275 21.829784 6.6970215 -5.697605 -4.2272468 2.938078 6.160744 9.568653 -4.0096745 1.093344 -0.78707033 9.360964 4.2284484 -5.1449375 3.2202747 0.35130632 -1.0554581 -12.857338 -2.9492838 3.8888457 -3.132619 -4.4127526 -0.4377525 -0.009933963 0.52590126 9.155332 0.11506526 0.7161409 3.332994 -7.4247375 1.6645128 3.9964218 -0.5832473 -1.825543 -1.5789957 1.9154897 -9.479471 3.4866695 7.567118 1.0689029 -0.4810051 -2.987481 -1.9712137 4.792417 5.4843874 -1.2999214 5.5318894 -2.6587093 -0.6049484 1.9517652 5.3832493 -2.2526457 5.32295 0.56673366 -7.30579 0.53790396 -10.223478 -6.1712775 -0.13492255 -6.9879594 -4.7553396 4.156294 -2.6978881 4.314343 -4.062253 3.5534112 10.500272 4.696679 -1.7081945 -6.1752515 -1.0033529 2.9272997 1.3978472 -5.2485347 -4.486021 -1.0129882 -7.9117727 -6.1486797 -0.5343109 4.8336134 -1.41593 4.7318387 -3.3270423 -4.5738463 1.1184638 2.5948517 7.6925826 1.1821415 2.35848 -0.8234207 3.5180323 3.3919303 -10.941369 -2.0160117 -6.2194524 -3.453038 -6.684321 -3.9712315 5.2027392 -7.835819 -2.4559567 1.3202444 1.832701 4.2062063 5.0758147 4.494863 -2.3998497 -0.5943849 10.985057 16.216913 4.2991304 4.1260085 2.3664658 4.483623 1.2756239 -7.138649 -9.252886 -3.968413 6.4884515 8.880263 -7.3290143 0.6894456 -2.4251902 12.560861 3.6957374 1.5476285 -1.036743 13.904653 -2.5284607 4.7813816 -8.946637 1.6455619 -3.8845553 4.7909694 5.476206	Apigenin 7-O-beta-L-glucoside is a glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a dihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-glucoside. It derives from an apigenin. It is an enantiomer of an apigenin 7-O-beta-D-glucoside.
129626792	6.170204 14.128542 3.1757917 -6.6045213 1.3140104 -14.417071 -6.663449 5.6195664 -3.179414 9.024621 12.530397 -7.1348486 -0.5894006 5.3158507 1.7771286 -3.966607 4.825166 6.0349383 -17.746668 6.6413836 -8.933726 -8.5036335 -7.6143026 -11.263004 -9.740191 9.388154 2.2825994 17.204027 -5.243636 -8.176489 -0.43495673 -8.70574 -3.897031 9.326393 19.106768 5.4930897 -1.877397 14.864655 -3.1367846 1.1520132 -3.7354012 -8.057209 0.81314474 -4.0765486 -13.530648 -1.8130136 0.91509223 3.6446443 -2.4927986 7.6753764 12.381858 0.21958822 11.540826 4.321332 8.42761 -7.5053616 -0.28433198 0.71098006 -3.935822 -6.5153556 3.2129276 -12.085635 1.5587028 16.47928 1.8823161 -2.810859 4.345357 -0.22763723 8.804822 -8.981123 1.3636239 4.7449765 -8.285969 5.287749 -0.23187149 3.0545707 -10.842592 11.784205 2.0109406 4.603499 -8.865268 -3.8429666 2.521276 8.682255 1.8069061 -3.335483 6.4684153 3.4683034 15.149018 -7.276362 2.9065096 4.3623405 7.680501 -3.4033484 -6.8386145 0.7503561 2.7854183 -1.9233074 4.586336 0.13057688 7.870756 3.6568284 -8.991235 -4.7549047 -4.1763406 5.405681 -0.55699307 -2.8419871 4.12722 13.167593 -10.020658 -1.9272436 -10.0154 -1.6428324 7.4778786 1.0093603 -8.548865 3.0592234 10.749639 9.029291 16.6404 2.932894 -8.439177 0.37955695 10.601021 -25.964134 16.939142 16.186943 -6.1052666 12.523941 11.112023 -3.9390428 -8.358895 7.8709846 14.767839 -2.9707575 6.3850775 4.950781 17.289007 6.433694 -3.171127 -1.2430979 4.065957 9.61278 15.02698 -14.355261 -2.465501 17.543034 -13.116878 1.6340559 4.6396685 2.3607013 -13.804132 0.06048107 -2.4281685 4.5098777 8.139571 15.913273 19.712152 -4.9363756 -17.760784 3.6984608 -6.779012 -8.712523 6.839613 -2.821789 12.7279415 11.074107 -12.24988 8.154808 4.586329 12.827375 -0.77378666 -0.27036196 -3.1787977 -1.6960957 18.884407 9.033298 -6.156333 -8.166563 0.17154446 3.630389 -10.286854 -0.37073725 7.703127 3.7605424 -2.2928834 -3.1455157 8.566309 8.207504 7.364466 16.763521 -0.6079984 -2.0880516 -1.4702454 7.160446 7.4048767 5.597561 5.4975734 3.6236348 -5.3455997 -0.21777111 6.1961355 7.409198 9.056075 -3.442708 0.1702629 -5.4583406 2.089949 2.1744854 -2.3646243 -1.9607874 1.2131073 -13.196955 -2.4935298 1.3482815 -1.7490939 -3.883893 11.113783 -5.1665115 -2.0817723 4.5827956 -4.591322 7.54816 -18.010576 -1.900423 -12.273684 0.797315 -5.680607 7.3346734 5.9978995 2.9559598 -1.032442 -4.6340795 4.4185786 -0.8903694 17.481915 -1.7700694 -10.82322 -6.3031864 0.94036824 -2.6200192 0.12884131 -6.5770965 6.5896587 2.444047 -2.315172 -2.6274328 -5.0357857 5.9893723 11.702491 3.051815 -0.74263614 2.077872 7.0476 -1.5604464 10.098821 -11.002035 -10.375347 -2.8953202 3.2291732 -5.90432 0.40339458 -4.9639473 7.9747634 -1.266225 5.673295 -4.47996 10.921703 -5.248303 -7.338232 0.9033879 3.416011 -1.7212352 10.343757 16.378422 -0.5744784 -8.194969 4.4404974 -3.7869694 -3.825069 0.055663228 -6.587432 -0.03285317 10.953373 0.3197154 -4.525754 -6.431461 10.875797 3.622615 7.444084 0.666741 12.618382 -5.146936 5.6635637 -10.466034 0.5395938 0.13994092 5.6827774 6.5527787	2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-15(S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
24790866	2.6759024 9.566504 -4.509524 -7.6587334 0.6178973 -4.231588 -11.99763 5.167131 -3.904432 4.2888093 8.296495 -9.222964 -0.033402026 12.077275 2.9026487 -2.8972566 6.0844355 0.19579692 -10.848736 6.365479 -5.7562714 -1.2572021 -5.1627097 -7.858758 -2.1579432 -0.14642861 -0.46192712 12.056754 -4.429165 -5.818965 1.6858134 1.8525329 3.6917157 6.6301904 1.2748256 4.5831814 4.4915257 4.778214 -1.11021 -1.6723841 -4.264766 4.4605207 6.0416636 -3.7280195 -2.4930441 -3.6985943 10.057233 -7.7215004 -0.700315 3.7181518 7.859323 -1.4805355 4.7609606 3.110258 -1.7844645 0.7662691 -3.0569975 -4.7362213 -6.5159883 -0.75407326 1.2798738 -3.0659971 -1.6279243 4.580284 -3.8514316 1.5435549 -1.1953601 0.61728024 1.0410514 4.009258 -0.36917713 2.8842728 -2.914359 -1.5352211 -2.8249311 -0.6289216 -5.802919 9.551309 9.975548 8.268907 -0.14263353 -4.941497 3.9718525 1.7703993 -0.18874699 -3.7531176 2.3653445 -2.040605 12.054038 -6.0140185 -5.710778 -7.2086797 -1.4460669 1.0614905 -1.4271041 3.7413583 -1.0261307 0.4180975 -5.627135 0.8931138 -2.7704973 -9.917466 -8.800187 -3.9699936 5.2937407 2.3882911 -1.21625 -7.7565136 0.2220433 4.4767623 -3.6565936 -2.3528492 -3.6391628 -3.2789948 9.783586 -7.292712 3.4314814 2.4222302 2.9201615 7.518765 2.4378026 -1.5001285 -6.3456554 -1.2841704 9.58476 -10.4590225 10.837335 6.0873213 0.54586416 4.1592927 6.2437444 1.7063383 -12.148885 5.4466715 11.044056 4.025602 0.978214 -2.9964905 4.949272 8.493775 -2.21322 -1.005337 -1.5695809 5.333331 9.702725 -10.027018 -3.2952368 6.45247 -9.914326 2.65902 8.273013 -3.4219315 -11.890231 1.0012165 -1.9803486 -2.007264 4.762814 2.9789302 2.920814 -10.14373 -4.4147487 -2.1206112 -9.529141 -4.0050764 3.252831 -7.4319925 13.388699 5.5798903 -2.8444726 -3.1180706 -2.093426 -4.8316226 10.1656685 -2.5947068 2.3698475 -4.349094 3.0676332 2.7854316 -4.552595 2.2788591 7.3524017 1.0784543 -5.3551817 -1.529481 5.8245277 0.54786414 -5.1189547 3.3949366 -2.7937531 1.6226586 10.833218 -2.3457792 0.559051 -3.551025 -5.847718 -3.6612618 -0.23772028 -2.7873087 -0.17778596 -0.28143954 3.1858957 -8.595612 0.55051005 5.230272 0.5691125 5.0484653 0.5928949 -2.3097239 7.587876 7.42689 -1.1541688 7.126422 3.0878367 3.9988723 6.171538 3.0951486 -0.88780826 2.5822117 -3.708556 -1.4807773 6.0436482 -12.568065 -10.405924 -4.975106 -7.903315 -0.8005494 9.158916 -5.08978 1.2689587 -3.642782 -0.1722257 9.152452 3.3099694 -4.52852 -1.7660761 3.4194472 -2.6688986 2.7932963 2.7600133 -1.0303686 1.5738578 -8.964232 -8.006716 0.1776636 -2.7996492 -4.4098916 6.3523126 3.2346294 -6.5231404 1.180483 3.5278444 6.7425942 8.355267 -2.300834 -6.6224146 2.88178 5.8955207 -6.9307666 -0.18374377 -9.5833 -2.5843585 -2.2616951 -6.1064544 6.973834 -9.581123 -1.0124927 -5.4314446 0.12225507 0.16867529 6.91711 0.2139516 -1.0059385 2.9508224 8.201928 14.630447 -8.49645 2.3137176 2.358816 -2.7696228 -1.0010898 -10.4330845 -7.8795004 -5.2248654 7.553428 3.6305366 -6.3226075 2.7991772 -1.8125446 5.8607087 -1.8651477 2.8569574 0.64012367 10.268717 -4.282327 2.6274033 -8.632435 1.4005662 1.094995 -1.7004606 5.865819	Dafadine A is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a member of pyridines, a N-acylpiperidine, a member of isoxazoles, an aromatic ether and an aromatic amide.
135398569	1.1762764 9.774687 -3.3063443 0.9649123 1.7272661 -11.312011 -7.5651493 5.2270174 7.904011 3.0571513 5.7441854 -8.862287 -4.51325 13.582303 2.3706625 -3.8267744 2.34603 -1.0272952 -17.13868 5.0151157 -6.489997 -6.914842 -14.580362 -2.855171 -7.657257 1.9534034 -3.0111418 4.573647 3.2165709 -6.189392 4.25484 -2.034491 5.2855635 7.0738378 12.880189 -0.7029811 0.9971943 4.751012 1.8803083 -6.7103357 -5.3510823 0.027983144 0.037949175 -0.1538732 -5.786735 -0.9153473 4.1020355 0.47837138 -1.4694076 3.8017526 9.183745 -4.9057627 5.305409 6.2750797 5.6770372 -1.9708257 -1.8516455 -1.5989376 -6.186295 -1.638982 2.433952 -3.406627 1.580908 5.4893866 -5.0120792 -1.2499683 3.214535 6.44811 -0.26803935 -2.1236472 1.6694837 -1.1371168 -4.7437787 -1.2605901 -0.5743781 1.2624226 -6.2625794 5.9575753 4.884773 2.7972252 -4.222843 -7.169578 3.317679 5.878082 -3.4883463 -1.6617954 6.670631 1.5563964 3.6555681 -5.563153 -1.2910106 -2.3264308 1.3623006 -2.1530778 -7.002287 -1.1964127 3.2301266 -2.7740242 -0.9831126 -1.763829 2.680048 0.21196155 -10.92704 -0.11104167 8.632254 1.1638945 5.126563 2.148984 0.4810461 3.7382555 -4.323975 -0.06551153 0.84263974 -3.282748 13.391102 -4.3959727 -1.3643224 -0.082270384 12.927749 7.698836 7.9347763 -0.34326708 -13.215857 -3.012558 8.190418 -8.960324 14.065499 3.7401133 -3.310626 6.7832108 -0.47642714 3.2104504 -9.862053 6.8294487 17.416637 2.2636404 7.265074 -0.55276877 9.849883 10.677911 5.405918 -5.3141527 6.5678806 8.186372 8.486872 1.8323692 -3.2492104 12.769695 -11.310805 -2.7928207 6.482566 1.7549465 -13.204929 -1.2152185 0.055905327 -0.09028791 11.166961 4.5763288 4.19461 -5.275664 -5.1154127 -1.6434052 -10.481475 -2.591427 4.051695 -8.301705 16.624846 5.246735 -5.524543 -3.6420898 0.628134 -2.2821996 7.853089 -6.780982 1.5654767 -1.2513179 4.6493917 0.539562 4.351385 5.726653 -4.9012394 0.105925836 -2.1670463 -3.212839 5.4632688 -3.4680283 0.35626796 -3.4275596 3.9374554 -5.411819 9.896281 -1.2332326 -3.1343076 1.2754188 -5.882276 3.5528471 -1.2150686 -4.7611394 1.34213 -1.0691879 2.5776653 -3.3241243 3.0640435 9.364619 5.0000935 1.427912 3.412801 -6.532049 5.4465303 3.1613638 2.8707318 2.4335551 -0.95943356 3.9151657 0.3506239 6.4876513 4.332255 4.0922375 -0.95920575 -4.3402724 0.37581688 -15.820434 -4.574255 0.91670334 -4.3084173 -6.990307 -2.2291777 -8.471058 2.326413 -3.731923 -2.3168252 2.104132 1.5743107 4.6774564 -0.4930445 0.09148414 5.518025 1.5317158 -0.82173425 -1.6713622 2.7864795 -11.199776 -9.117205 -0.13987762 3.3526583 -1.7727406 5.820644 -2.6017942 -3.5959604 -3.8818753 9.393894 3.7687685 3.8633902 5.4896107 2.0819252 6.460045 2.1402032 -11.34625 -5.0589266 -3.5996644 -3.8498456 -2.4844828 -2.4894598 3.8102288 -3.5025218 -3.1974022 0.7921142 1.6733228 4.366147 1.9455729 1.472254 2.4887943 4.0049663 1.4120637 12.439099 1.8369796 7.208115 -0.81759477 -2.6842463 2.3850431 -0.119619735 -5.78413 -0.73774576 2.2577763 4.243732 -7.081236 -7.692619 -5.62595 3.2080603 -2.2603078 2.3275957 -1.2929066 10.531361 -4.2900395 2.142112 -7.0196424 -0.5491087 -2.51846 0.26895246 0.6553557	3',5'-cyclic GMP(1-) is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic GMP.
24778754	4.9865904 8.620893 3.654713 -8.251946 6.0228577 -8.706839 -3.8436623 7.786073 -5.5434437 4.857995 11.349151 -10.597309 2.5191383 0.066312134 -1.5201838 -7.396483 -1.9101334 6.595273 -16.870197 1.0213022 -7.8205013 -7.6587877 -0.6140736 -13.8191595 -7.053918 8.951562 -1.0923743 13.3899145 -8.644721 -11.098313 0.058285512 -7.942784 -3.2728984 7.6884003 10.812663 8.533317 -5.3252487 20.98506 -1.3890351 8.79527 -5.8244386 -8.739484 -3.237084 -6.647384 -15.851705 1.0647421 0.89125097 2.5955472 -0.48712754 5.5552726 12.9621 2.2349873 9.361646 5.088224 10.010953 -10.200127 2.4504216 -3.0065377 -3.428166 -6.1254053 -1.3327991 -14.67455 4.269786 16.371979 5.690068 2.9864264 1.4619389 -3.6312237 8.19378 -2.9519615 -0.92536587 1.0271835 -9.331236 8.752036 -2.008674 2.2122056 -7.7712345 8.096367 2.319723 5.534079 -7.988324 -2.5628662 -1.173116 7.8138037 1.9566063 -0.5357366 7.897585 7.0630145 17.629166 -7.0206456 0.5875454 7.504224 8.626664 -1.8462173 -2.5745993 1.2833129 8.12192 -1.2617817 9.4859705 8.804556 8.51439 6.3370247 -5.350702 -1.0716994 -15.709552 4.510536 2.750634 -4.217776 5.2856064 16.000744 -8.718627 3.4105759 -13.705469 -1.8512323 5.682414 5.830554 -2.8479023 4.3910575 8.031387 9.900951 17.146832 2.3815405 -11.589052 -0.7039715 5.8098965 -26.046047 15.427202 18.210993 3.2382321 12.627099 15.090215 -8.784932 -8.143457 7.9259653 11.421037 0.56700945 6.961999 4.523727 20.72253 2.6570723 -9.011795 1.7728558 -1.1426191 5.96848 18.530226 -20.797644 -3.291893 17.539124 -12.246022 2.6293907 6.516891 1.5662124 -14.23976 2.3718083 -7.2857914 6.9278555 8.396144 16.708775 22.77709 -2.7846444 -14.46371 5.5615134 -10.631272 -10.857982 12.023323 -2.0564604 9.957997 14.068749 -9.166083 11.060729 11.101189 16.071499 -0.55574673 3.012613 -3.4426801 -1.7565321 23.968998 7.9206033 -13.661785 -17.43234 2.3636115 2.9298992 -8.213421 -2.4536629 9.936114 5.6659107 -5.323986 3.544388 5.134645 10.166675 6.794812 20.75751 -1.7055467 -2.0162382 -0.9841943 -0.5784543 2.4984782 9.607299 4.016512 2.5366225 -11.992289 -2.8410382 4.9081945 6.0130224 5.13003 -5.3322577 1.4368412 0.5084645 2.2943873 5.18149 -7.2404084 -2.8453035 4.5002613 -10.602374 -2.6467476 1.802588 -7.7434473 0.48528868 15.891756 -3.0842717 -4.903273 8.1091385 -8.657413 5.80874 -23.485783 -0.3985994 -7.749679 0.7565097 -6.117033 7.165434 4.549079 6.20557 -7.6609645 -9.858377 4.161394 1.9686117 17.668877 -1.1660042 -8.314343 0.27421582 -0.090212464 -1.0344957 5.5810146 -5.5895333 6.379542 2.2276857 2.6734395 -1.4986885 -3.1560228 8.640785 6.165942 2.22725 0.30097508 0.055915967 2.1676562 -2.1334782 7.288691 -10.354355 -7.80738 -6.515475 5.38111 -8.049577 -0.33363855 -8.472387 13.095402 -0.48966545 0.24565518 -8.013983 10.016963 -5.375395 -6.93137 -3.0285256 6.8127418 2.6928773 6.3253126 15.878978 -4.813494 -9.461815 8.95681 -4.8338294 -3.3332098 -3.7043595 -6.6495624 -1.8364915 11.885495 4.4748745 5.3230705 -4.9425793 7.1450353 4.054625 14.334927 5.1466513 10.1171255 -3.9292536 8.434745 -12.049268 1.0228665 3.5715477 6.424531 9.097069	1-palmitoyl-2-valeroyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and valeroyl respectively. It derives from a hexadecanoic acid and a valeric acid.
119058175	4.062555 8.27375 1.4717536 -6.149596 -2.1667085 -5.802977 -6.117539 1.994575 -9.511998 6.7330127 11.426226 -6.6567144 3.7400017 1.5285974 0.94073 -3.9057138 4.1552734 4.775247 -10.74018 2.5856504 -2.6953447 -2.6325617 -0.096267655 -9.463811 -5.0031195 5.9026227 3.111722 10.91997 -5.057208 -6.40038 -0.8547045 -6.420563 -3.6545792 4.9540606 12.525968 7.094038 -0.06024252 8.801116 -1.3661433 6.7009497 1.4479033 -9.287443 -1.1642672 -0.8867043 -8.7204485 3.1998408 -0.43697798 1.5294182 -3.1809723 4.0424848 8.511197 5.3596087 7.4065104 6.4505835 2.7573206 -4.9512787 -0.21978879 0.40020287 0.1931403 -4.1194553 0.66950125 -9.796389 -0.23220539 11.170877 3.0177984 1.1190807 2.3302412 -0.9950145 4.3487053 -9.231928 4.571186 -1.0842594 -5.1119924 0.99923754 -2.4028757 3.5124462 -3.360845 7.2524786 3.7474537 2.3666523 -4.4159727 -0.37717053 2.7829084 9.657977 2.028511 -1.8377765 -1.4472107 0.6139666 9.350562 -7.151485 1.7988603 3.1482809 6.799912 -2.749844 -2.0754626 0.46529633 -0.82818866 0.70461506 1.1245645 3.5354846 4.600027 1.0316771 -5.5868006 -2.451894 -7.463456 5.541617 -1.5870508 1.3620669 4.1135397 7.1273184 -5.5573916 0.5620007 -10.985128 -4.332414 -0.6456819 1.6682801 -6.7163725 6.686774 6.602645 8.898086 13.733175 0.51364815 2.1963792 0.8012177 7.7506633 -16.624428 8.592521 12.954352 -5.1417303 8.696732 10.111163 -7.021408 -4.31059 1.8203387 7.567268 -4.5677304 3.197834 -0.3573395 11.894885 2.8688145 -2.4917827 0.39986628 2.9200535 5.6960144 8.431089 -14.265516 -3.0100367 8.6950445 -6.4035916 -0.32693383 -1.1743306 -1.9629029 -10.39112 2.165608 -2.206524 0.9438424 0.6026201 8.282591 12.812009 -2.6955316 -10.529829 6.248433 -0.70319116 -5.645578 8.724321 0.057688482 2.4683962 8.712342 -3.4735157 5.836836 -0.4000101 7.7706757 -0.91239274 3.0108764 -0.62369466 2.0746915 11.138708 3.5624402 -6.213262 -6.9579926 1.358824 2.6385314 -5.4168577 0.58079004 7.345294 2.2523057 -4.1042204 -1.517307 4.9685297 7.7099557 2.6240952 11.072105 0.24549152 -1.9302492 1.6574473 5.5583544 5.8424983 4.2004523 5.37574 1.5410131 -0.71703625 1.6626691 2.2461848 0.5179508 3.5875528 -4.734195 0.88704264 -4.3889093 3.6535835 -1.6527283 -3.384193 2.1043103 6.481349 -8.857564 3.6910007 -3.6997533 0.10468036 -7.3373194 5.3855896 -4.051061 -3.5050852 8.285423 -5.353409 4.1912427 -15.92324 4.263906 -7.3264933 -1.0957258 -5.200815 5.3697715 4.18126 1.5269201 -1.1448166 -5.3094797 4.110851 -0.8352795 9.832716 -3.2989893 -7.3400702 -5.5573597 -1.8762676 -1.338213 1.9429797 -3.1598887 1.6749339 4.125029 -2.5723102 0.55361915 -4.608633 10.801446 9.015349 1.86386 -1.2146488 3.0406597 3.7065141 -5.480015 9.929731 -2.3690376 -8.255405 -5.283213 5.6271377 -4.4669724 -3.4894052 -4.145962 2.8062215 3.3986435 6.5480943 -3.9717822 8.590572 -2.771874 -4.3667426 -1.7256948 0.64245987 2.8339074 -0.6931967 11.5303955 0.3593794 1.7764051 6.7106056 -4.62943 -7.0737596 5.580366 -3.4836683 1.9463484 7.9557557 7.1213093 1.0187415 -4.584718 6.658748 6.5320125 6.000857 2.4116433 5.70628 -2.1832132 3.0406883 -2.5126877 1.96243 1.1234634 1.6047071 1.5389988	16-HETE(1-) is a HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16-HETE.
54587134	-3.8149393 7.300946 -2.9111385 -12.464362 -2.659249 -16.875877 -5.1297326 5.856466 -10.624198 4.0996137 8.713969 -15.14442 3.755433 7.5524817 4.708124 -5.7874117 1.2738862 -2.1117299 -20.324812 7.9924545 -14.885309 -9.170687 -1.3950568 -15.933687 -4.6352324 -0.97603405 4.2908473 16.96454 -4.9766884 -11.548492 -0.6018394 -6.957373 -0.7730892 10.042755 8.070524 9.824993 -0.12166434 8.347888 -2.2447765 7.927214 -2.007479 -0.5544406 -2.2168307 -8.041859 -11.056247 -3.6696632 8.092086 -0.5806766 -0.6192086 12.250387 13.517554 2.0072746 5.4249444 8.534483 3.3532052 -3.1968749 1.8843817 -3.8125741 -5.047038 -4.2132597 -4.7794666 -6.4529214 7.574567 10.8445215 -8.249606 7.9805546 6.2680154 2.1720183 0.2623518 2.7357633 0.4165814 10.21752 -13.080925 0.8183283 -8.202866 -2.7585168 -9.836624 7.068705 10.233004 14.695678 -6.7423096 -4.0469875 -2.4273517 7.836217 4.4064126 -8.691063 3.927666 2.0187068 15.6638365 -0.96838224 -3.1615477 -5.1330633 -1.8334012 4.5645604 -0.9929563 7.0238533 -1.2505466 0.99232966 -9.465764 1.0537559 2.1498063 -4.513076 -10.733313 -9.13078 2.5477214 -1.3399503 -5.026148 -2.7075224 -2.2627401 6.502388 -9.747939 -11.413346 -16.09522 -1.5463886 6.4243317 -6.3541937 5.7951474 9.701027 3.5197866 14.239734 6.5021243 -0.42199662 -8.917518 -0.94329137 10.92671 -16.546423 17.31245 17.406065 -2.0687766 4.069971 19.774742 -1.7193849 -19.42123 9.748438 12.506775 0.065515 -6.243923 -5.8655553 16.959846 3.801386 -8.711587 -3.7225146 -2.218539 10.677144 17.898754 -20.225826 0.03639415 4.681317 -13.199691 1.2119938 5.8721275 -7.7471485 -25.309551 8.334294 -0.18115161 -5.3677635 9.585919 5.2194386 8.3044 -12.236853 -10.283133 2.147168 -5.1975193 -13.471929 5.023001 -8.556568 20.025982 10.625778 -6.788122 -1.8023279 -4.7873573 9.768834 8.345357 3.3058584 0.39311522 -9.223252 16.274073 10.204647 -17.237478 -14.24934 13.847329 -2.3882825 -10.171844 1.8685752 11.89796 1.0882276 -14.179328 8.409431 3.0802157 8.458956 16.102615 9.322112 1.3151739 -8.273269 -5.5384474 -2.572531 10.785479 1.6661288 0.57846624 -0.57763106 -1.5191984 -11.990498 6.4173007 8.488973 -0.2617994 -2.2424383 6.3931174 0.051643122 12.09958 6.2044272 -0.2890749 7.17885 3.3522074 -0.31077176 7.872001 4.7484617 -7.333788 3.7847672 3.411325 -2.6299846 0.67805797 -4.27348 -10.494284 1.2500992 -20.01644 3.1400397 3.1768365 1.5839026 -5.1071877 3.681675 6.6732135 12.047031 -5.0498075 -6.665534 5.086681 1.8123975 2.3386033 -1.4810022 -2.128144 -2.0041342 2.7325227 0.10722573 0.1375106 -3.0282567 2.7317004 -3.8399498 -0.7269664 -0.5672012 -11.176136 4.293694 10.084482 8.119247 2.913672 5.1245203 -8.31708 -1.4897647 11.131539 -7.0522943 3.6629245 -3.4164274 2.2496297 -8.513866 -7.4181166 2.1939416 -6.0638194 6.5584188 2.6941957 3.7286882 8.372067 0.8941155 1.500385 -6.687039 2.440076 13.949787 18.349087 -6.904464 2.7124918 7.220194 -1.7638507 -6.128086 -17.437744 -3.611962 -7.2049894 11.731733 10.570608 -2.0829043 4.589104 -0.407101 10.126726 -1.639978 12.428548 3.125002 12.72743 -12.394465 -3.0075173 -14.857756 1.3818097 3.065411 6.7044415 5.2423515	(+)-jasplakinolide Z1 is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a depsipeptide, a member of indoles, an organobromine compound and a member of phenols.
10360155	-0.43713802 3.5684447 -3.4267392 -6.135102 -5.396554 -3.577469 -5.102778 2.9003036 -0.08717499 7.551436 5.049881 -4.1827445 4.0940967 7.166347 4.5958953 -5.2385445 5.982023 -0.80320317 -13.490369 -3.504262 1.2007995 -8.82092 -4.980441 -5.656779 -4.257763 -0.91745496 2.351736 14.646248 -3.0324779 -6.401806 -1.1043185 -1.9692861 2.4949527 3.645298 8.5994005 4.3754935 -0.4064309 4.238729 -0.17273532 -1.5062121 4.0868807 -0.5956464 2.5490215 -7.7083387 -5.5806417 -0.6154635 0.017273977 1.2041094 -0.8641265 6.514552 7.1700053 -4.7860947 8.041592 6.666763 4.7592316 -0.5226421 -4.1929 -1.99185 -0.9422717 -4.9463043 6.3331165 -5.9285636 -1.0515902 9.218504 -4.495136 2.3158972 3.3353448 1.119591 4.92142 -1.1213338 2.9282432 3.4367561 -10.087854 1.1214812 -0.7052009 -0.317449 -5.864173 5.435048 4.7773743 -1.0538692 -4.0580254 -0.35620368 -0.52386004 4.5073957 1.14555 -1.1108556 3.3315187 -4.009957 7.3700476 -2.6014233 -0.96187425 2.6280959 6.5294104 0.68588215 -1.4331294 1.0035778 5.8942976 2.1561124 0.3938406 -3.3010664 2.4568038 -3.9555829 -8.570681 -3.3565834 1.1700543 4.0039907 1.0739455 -2.5608578 3.2970881 2.825733 -3.6181486 2.2245085 -7.478116 -2.9260337 1.4822847 -4.0889606 -3.1598887 1.5869992 5.4908667 10.484375 6.57126 0.45325038 4.7316976 1.5999451 3.422822 -14.007571 8.857691 6.654123 -2.5669255 8.58693 5.1248775 0.96310693 -9.378328 5.349522 11.387752 0.15750803 0.4331593 2.967075 14.8568735 11.205492 -5.5269985 -0.69945675 -3.0330968 5.33668 6.229683 -17.30794 -3.7086613 2.7581542 -12.250143 0.30628008 -3.4602218 -1.2451422 -15.692394 6.346134 4.038804 -2.5197506 7.131345 9.222181 11.560579 -6.893979 -10.479781 3.8368123 -2.1414084 -8.13035 1.9622635 -0.50531447 4.92707 7.8913255 -9.051305 -0.56291175 3.46961 9.1392765 0.5743813 2.2118948 -5.2845244 -4.052163 8.951243 8.54933 -3.4444003 -2.3776073 -1.224562 0.6157264 -9.313284 -1.7955106 5.5331206 1.4251148 -7.119721 2.849038 1.4309335 1.2976006 2.584649 9.265126 3.0138228 -1.8984247 1.5849324 0.7893118 8.2157135 -0.47263536 2.3341959 4.3474183 -1.0220201 -2.2851775 2.9941752 6.9461727 -1.4888722 -0.8602807 4.3382506 -5.3874106 3.9214022 1.85607 -3.825381 4.5532904 0.2619105 -9.248566 3.2071335 -1.3459173 1.2333232 0.7896094 5.7539177 -2.0144992 0.93131423 2.9826264 -5.620552 4.8326225 -9.2421255 2.0687249 -1.7811198 2.0005922 1.1259378 1.028538 2.281393 3.1296132 -0.09368011 -5.2010593 2.4146452 0.19449931 3.12533 -3.9470825 -4.6417294 -8.426766 -2.2421594 2.9172168 -3.0328143 -2.0121698 -2.1134622 0.43105316 0.46957463 -0.18933067 -4.723172 2.8932061 2.930315 0.6072782 -1.6446935 2.3368714 1.7626175 -0.69814134 4.527478 -4.0345626 -1.6225274 -1.7439358 -3.854156 -7.5943785 -4.2648926 1.1857885 -1.546392 4.195292 3.7362556 2.7787015 2.1542084 -1.3173097 -2.155153 -2.9151726 1.175558 5.9960155 2.271915 4.315602 0.24662006 4.569472 3.872346 0.012977496 -11.308052 6.234627 -4.64176 1.1986885 5.8043547 -3.622159 -4.594218 0.15760753 9.461505 7.0635242 5.381431 2.0628734 9.0660305 2.5058336 -1.6615343 -9.007171 5.0269074 1.6897222 1.8613168 3.9018502	7-deacetoxyyanuthone A is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone and a secondary alcohol.
9543842	5.808454 13.432436 4.794884 -13.795237 -0.61238796 -10.934593 -10.256009 6.008578 -15.90072 10.804043 20.236382 -13.79257 6.0451846 -2.6009445 -0.32044563 -7.2527394 4.440801 13.164862 -21.123434 1.696422 -5.394551 -3.0271657 2.6128783 -21.197964 -7.626919 12.147996 1.8933426 19.774803 -10.716085 -11.218632 2.0854836 -11.924204 -6.778365 9.041054 21.292084 12.920495 -5.9590673 23.904976 -1.4600956 12.863128 -0.69790417 -18.75042 -3.5274549 -5.611859 -18.682007 1.8932332 -3.3067858 6.8932395 -4.587923 12.520701 16.842588 10.371505 13.301948 11.182722 8.0405655 -13.431006 0.030788451 -0.2699318 -0.08636001 -7.174035 -2.2774556 -20.81495 -0.17817491 25.31917 9.057649 2.2626958 2.2411559 -1.5073562 9.9028425 -11.989388 3.3889256 -3.5418332 -8.65491 8.1759 -3.7242844 3.8965158 -5.0412827 15.738508 6.0686097 4.6280394 -11.06845 -0.4148416 2.8271327 18.307718 5.765185 -0.23142464 2.7896361 3.8388135 24.197138 -16.075699 5.8852277 9.253185 14.277866 -4.074351 -1.804209 -2.4245436 1.9793515 0.9000129 8.035125 11.614868 10.458453 5.557492 -10.674043 -1.8040857 -18.696352 10.823423 1.6172767 2.0613525 8.028393 17.319847 -8.870169 6.5246205 -19.706074 -7.2018423 0.45808098 2.8884144 -11.318203 12.329321 13.197475 17.670294 26.267609 3.7431543 -3.0399783 -0.3167008 14.767338 -35.086056 17.776281 25.85494 -2.811357 18.534773 21.660032 -15.11868 -8.825327 8.276687 16.833899 -6.330323 8.374965 3.9368649 25.36808 5.1172442 -10.843072 0.89696336 3.471657 8.881988 21.038017 -31.349834 -8.873209 22.056866 -16.662384 0.5074128 2.936308 -1.4728214 -17.241507 4.9122634 -8.494042 5.9663296 6.60819 20.300106 31.020672 -4.941156 -21.876732 7.7851562 -7.578403 -12.96824 17.79871 2.8460712 9.456501 20.455585 -9.166248 14.369181 5.6033726 16.150898 -2.7041373 5.388935 -2.9979284 1.667063 26.697636 8.6121645 -20.523954 -18.213673 1.4489727 4.4025354 -9.562318 1.8891504 14.688145 6.5782876 -5.8843145 -0.07028072 10.270575 16.162737 3.9963164 24.659485 -1.1944892 -1.7829958 2.5604868 6.4599266 8.782256 12.175758 11.366988 5.4514813 -7.480684 0.96020514 6.1646967 4.0332127 6.689333 -13.267483 1.8579278 -4.870562 2.5120692 -0.9526054 -9.502442 1.6456244 13.853418 -19.376778 3.5170503 -3.8919473 -5.340522 -9.8910055 16.609936 -7.933574 -7.788302 17.0282 -12.675321 9.54723 -36.02054 8.493745 -14.165213 -0.94232386 -12.38352 12.84471 7.5146155 4.453885 -7.062414 -12.431915 4.691535 2.244459 23.939737 -2.454456 -14.415255 -5.3936453 -3.6558363 -4.4915304 5.964498 -5.444166 2.8974519 8.5491495 0.2427156 -1.8589857 -8.094851 21.638493 15.639293 0.80709994 -3.4210527 1.9704498 7.5225034 -9.497232 16.338915 -10.858358 -16.398188 -9.924662 6.880127 -11.262642 -3.7098374 -9.213061 9.363981 1.0191838 6.882012 -10.565199 16.894968 -6.5244246 -11.232483 -6.172647 1.2935665 5.3367796 -0.5509643 26.951565 -5.724032 -3.9219728 16.766937 -9.069164 -12.53652 5.9272904 -7.2602797 0.15571463 16.76815 13.842921 3.8814924 -8.295227 13.64451 13.379531 13.462286 4.4300184 12.634643 -1.6482575 9.687152 -9.495936 8.359155 -0.25006157 4.8256493 7.58511	1-icosanoyl-2-[(5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl]-sn-glycerol is a diacylglycerol 40:5 in which the acyl groups specified are icosanoyl and (5Z,8Z,11ZZ,14Z,17Z)-eicosapentaenoyl respectively, It is a diacylglycerol 40:5 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
42626464	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Antimony-123 atom is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is an antimony(0) and an antimony atom.
76965884	-0.5338873 10.8273535 -9.725901 -2.7635846 3.1147985 -14.169755 -17.09601 6.7036343 -1.5888032 4.173095 8.95386 -14.589653 -4.9668603 18.349537 2.6095011 -3.2888048 8.416833 0.22255895 -19.11055 11.665169 -13.372165 -4.9663157 -3.129293 -11.898824 -0.835114 -3.0715644 0.33737117 10.206578 -3.7361991 -5.11914 -0.6634995 1.8792579 5.51349 12.1757 1.089064 6.3075147 7.682128 6.380604 -2.4444354 -4.5072656 -5.1816487 4.334732 6.553403 -5.4571424 -6.478917 -3.0254629 11.439965 -8.335068 -0.03910546 5.7852907 9.090078 2.5450788 5.9377394 6.075564 -7.3137774 2.233545 -5.933224 -8.38157 -8.267955 -4.7893734 3.9603012 0.012881979 -0.8787507 2.3813896 -6.8278694 1.998957 0.9735298 4.4809303 -1.0514545 7.1202445 2.2467437 1.6431069 -1.4743714 -2.29839 -4.752157 -5.9677315 -3.937506 14.424441 19.946205 12.699847 4.560053 -10.317909 0.90629196 4.488676 0.10249503 -6.630886 -0.09372527 1.5969176 17.120968 -8.189705 -6.5218816 -12.741191 -2.7349465 0.44822478 -1.5162104 5.089508 3.3105297 -4.8573756 -11.946511 5.702548 -4.3437233 -9.16139 -11.671038 -1.0899214 7.7893667 3.4294834 -0.16313943 -3.1931617 -1.1029127 5.7725654 -9.172926 -1.188686 -1.1618794 -5.8278112 12.886218 -10.71777 4.614116 6.001617 3.039612 14.168627 7.391021 -5.704849 -13.709507 -4.737848 10.511469 -6.568568 16.342653 8.091372 -1.4497331 5.4267664 11.581891 -0.0043162555 -18.172602 7.2547917 18.667425 6.030901 3.1702137 -6.9231105 5.154466 11.783154 -4.456932 -1.630945 1.0038252 7.0667963 16.931562 -9.856859 -9.944558 10.08367 -10.346023 2.7642474 13.11167 -9.484022 -12.914554 2.140852 -5.0576906 -1.6752863 12.600561 3.1186292 2.3151364 -10.405781 -2.3079531 -5.310011 -12.772093 -1.773864 5.0558863 -11.942531 20.397095 2.5231938 -6.1545186 -5.221207 0.30554813 -5.347279 18.051643 -4.341235 8.153117 -4.026386 8.21629 2.7862117 -5.2930784 4.718185 12.552113 2.6145508 -6.973819 -4.235448 11.060642 -0.38201475 -9.537408 4.408282 1.53611 2.1325893 17.769701 -2.2500436 0.22019473 -3.243457 -8.646891 -4.6049576 3.2202907 -3.7490835 -3.010713 0.83796716 4.500553 -13.188945 2.1871026 4.4639173 0.2467049 7.8788605 0.8941174 -5.587546 12.04282 9.00057 -3.4128 13.297079 3.4858086 9.118139 13.414361 4.305464 -2.3254285 1.6869793 -9.960474 -6.2434983 4.572716 -16.99348 -14.8565645 -4.9511576 -11.4960785 -4.8935757 7.437809 -4.7177176 6.2498555 -4.5539393 2.4838393 18.44231 3.7642815 -3.975883 -3.2722688 3.9273555 -1.3661056 6.008014 2.4797935 -1.7279202 1.6151725 -12.773845 -11.121456 7.137284 -3.6596413 -5.1310263 11.012658 4.0435634 -10.75353 0.22668694 7.241748 11.896495 11.598748 -0.18114333 -12.748268 0.85335946 7.00557 -11.636878 5.139266 -12.210715 -4.117226 -4.3711987 -7.4650364 9.294632 -14.281296 -5.0608454 -2.100595 0.68417245 -0.10361278 7.6441655 6.9251766 -1.1225247 1.9072629 14.115557 21.657211 -8.663892 3.887875 2.7900274 -2.2183042 -4.1041965 -13.719134 -8.657141 -6.0000844 11.090096 6.3194227 -9.17413 3.90867 -3.4136682 6.2665634 -0.85945964 5.100141 -3.7501676 17.627785 -7.132814 1.9475617 -13.535342 3.4516542 3.973811 3.1035607 8.606434	(S)-tosufloxacin tosylate is an organosulfonate salt obtained by combining equimolar amounts of (S)-tosufloxacin and 4-toluenesulfonic acid. It contains a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin tosylate.
516892	-0.103713535 0.5886664 -0.031155556 -0.456882 -1.9035692 -1.4736415 0.8965986 0.4974405 -0.16871715 0.4379841 1.0831628 -0.40666282 0.25522107 -0.5124164 0.1170446 -1.2906878 -0.39671233 -0.38335717 -1.7202418 1.1715136 -1.4127275 -1.5921246 -0.73827446 -1.0839632 -0.94844735 -0.26038262 0.13394898 0.27261353 -0.21424763 -1.900204 -1.0757049 -1.1971666 0.9091823 1.4195496 0.9651849 0.92041934 -0.08133066 0.44530922 0.78222525 2.065483 -1.4954846 0.2017251 0.39312345 0.12718445 -0.62897074 0.98523307 0.66460997 0.078008294 -0.9406049 0.12290456 1.972075 -0.021792877 0.6223875 1.5773653 1.264332 0.6610831 0.344087 -0.25183925 -0.24566966 -0.072057664 0.58353865 -0.27202547 -0.095873125 0.03398642 -1.0994775 1.0492777 1.1982511 -0.051780194 0.38129914 -0.35055745 1.0951818 0.94897825 -1.472178 -0.87670606 -1.2860047 -0.64436406 -0.97829837 -0.18427235 -0.2715816 0.26175553 -0.6415974 -1.7850124 -0.87472117 0.20693804 0.41363308 -0.97593075 -1.3304988 1.2182847 -0.12917767 0.6705314 -0.062071893 -0.38358968 -0.5505785 0.6148386 -0.29993874 0.72156286 1.1501205 -0.84608996 -0.9074303 -0.4843749 0.91193163 -0.90796125 -0.9498541 -0.99364865 -0.66761506 -0.57442474 -0.82289106 -0.07569495 -0.04208176 0.55721676 -0.40769112 -0.027458146 -0.073807605 -0.19298062 0.3730535 0.2691887 0.2774427 -0.4912534 0.28277797 0.46480983 0.82446516 -0.96392715 -0.7841923 -0.4703988 -0.4433666 -0.29941624 1.2355112 1.4861741 -0.3670344 -0.17310944 0.25879982 0.14893183 -1.4388446 0.08192991 1.0664434 0.7472822 0.7648259 -0.6001031 2.3748362 -0.008292869 -0.10557181 0.35121804 -0.09172763 0.8757659 2.2384949 -1.1569626 -1.0204642 1.1334682 0.73672855 0.24368447 0.20188162 -0.28159234 -1.476174 -0.41318923 0.43749 0.3000664 2.2012591 0.08914298 0.41815737 0.24607529 -1.3787409 0.49114183 -0.28570586 -0.17436063 -0.077646405 -2.4591582 2.5791454 1.1148081 -1.1830304 0.7212286 0.59750336 0.36922213 0.4860423 0.16087326 0.68402004 -0.20610075 1.2484164 1.2510978 0.68948495 -0.77959037 0.75180435 -0.55775666 -1.5357366 0.52455014 -0.37202674 -0.016684338 -1.3827353 0.69852173 0.60986656 0.3296311 1.5178288 1.7690543 0.5941705 -0.032858945 -1.2291719 0.53489107 1.4698342 0.31398192 0.16900203 -0.7235227 -1.3282757 -0.026448794 0.7842169 1.9901159 -0.86984235 -0.35025662 1.0731479 -0.00063215196 0.7226386 1.2919378 -0.37791857 0.42480475 -0.087645635 -0.07727434 2.355101 -0.5340772 -1.4692074 -0.35045516 1.0710907 1.043396 0.7207967 -0.52153033 -0.97405136 1.3209184 -1.6714002 -0.9000573 0.08264271 0.3767324 -0.5960583 -0.10095145 0.3934846 1.1254365 -0.7238594 0.7754692 0.30828825 -0.41152847 0.5138709 -0.0017475188 -0.7611951 -0.0065250397 1.196421 -0.86432505 -1.4482287 0.09909634 0.6347529 -0.9299162 0.2959867 0.6787169 -1.2019069 -0.50227845 1.4442595 0.5208458 0.026243359 1.0205731 -0.3020607 0.11604721 0.5514549 -0.97281015 0.5732432 -0.522748 0.37990075 -0.64516467 0.13460775 -0.042499032 -0.7374096 -0.1397379 0.3902089 -0.13156322 1.2752904 -0.55291075 0.06816411 0.8209135 1.6280619 2.270187 1.0622873 -0.008218139 1.0525908 -0.05777274 -0.72933173 -0.14035279 -0.350281 -0.45805573 -0.075326666 -0.35596004 1.4696069 -0.92826915 -0.04932213 -0.02583532 0.20558465 0.44026035 3.0009341 -0.8233816 1.5897259 -1.2030419 -0.24774352 -1.1805197 -0.7077454 -0.19354428 2.2507203 -0.036381543	Sodium hydrogencarbonate is an organic sodium salt and a one-carbon compound. It has a role as an antacid and a food anticaking agent. It contains a hydrogencarbonate.
121225548	0.39762044 12.448878 1.4233466 0.62687624 3.1793392 -28.1734 0.47438276 9.731447 14.56491 6.080109 10.186532 -10.0487795 -8.700959 12.83143 6.90476 -9.501202 1.8021812 -4.386456 -30.20969 15.685114 -16.282349 -17.490059 -14.395623 -7.891505 -11.450957 -0.8067292 0.4591625 11.484147 -7.1823936 -9.60538 -3.309251 -4.1852837 2.4654274 12.705066 17.542288 4.4514875 -1.5414131 12.93943 -1.5957612 -3.7482429 -9.538119 7.181941 0.4642558 -0.86114985 -10.798997 0.6380837 7.2339683 1.1716627 -4.670092 14.258914 16.935005 -2.812615 13.588977 8.946684 13.556521 -2.479592 -7.651971 1.9178275 -11.269565 -5.4143386 7.144957 -5.516508 1.9448682 5.2651396 -9.888517 3.3154972 6.9051485 4.4921627 6.3678412 -5.6726694 4.6740446 3.2946005 -12.9053 4.7102604 -3.4409077 -6.2120266 -23.411459 14.878898 5.9423914 9.156089 -6.484028 -13.334597 -4.4234447 3.0933576 0.36973828 -3.5324066 8.548332 8.986378 12.360386 -4.47854 -2.443587 -0.40975368 -1.0583128 5.4533863 -7.8453174 -0.47157094 19.093704 -3.7354727 1.4144859 -0.53353053 3.669693 4.572819 -18.868559 0.022087455 5.9100065 -0.3430686 0.3587119 -7.688255 4.5255427 11.701613 -18.597845 -0.47774753 -0.29261065 -2.1812062 18.767422 -2.0233319 -1.3275075 0.8730953 11.486235 13.582266 17.082987 -0.713285 -21.79622 -8.513856 12.678492 -21.639244 25.133297 10.70466 -4.268403 15.062614 5.8139224 2.252122 -15.422623 18.88535 23.959568 3.7770047 15.869968 -3.2770157 18.175718 17.797403 -4.3325152 -3.442191 1.362513 6.1616282 30.992138 -7.9433746 -5.3238425 24.416452 -12.643873 -0.32157543 14.566339 1.5681853 -15.570972 -4.3390155 1.5410745 7.1991053 18.911713 11.132536 18.42009 -5.221907 -15.757948 2.1837866 -20.229053 0.31198055 7.421602 -11.353186 29.663828 7.475657 -19.204668 -2.3694437 13.95897 12.952982 12.717689 -5.5777316 -2.6585827 -2.260495 22.079996 15.097337 4.413874 0.22470589 -7.315463 9.019601 -11.438639 -1.2152505 4.2791333 -2.0760424 1.0724565 -4.073146 4.2072463 -2.9859235 12.88343 11.246112 6.869702 5.506761 -5.7612367 3.2175393 7.437746 -1.8079063 -5.4099874 0.008825332 -9.241727 -13.486079 11.65674 18.954443 10.080399 6.786067 0.1102054 -1.7077063 6.6240253 14.655569 -0.6244263 -2.78282 -8.750721 2.0988753 -3.5838237 7.0542183 -1.1214671 0.110809885 4.9967613 -4.7889504 -6.573531 -7.2016144 -8.36893 6.6903076 -6.401072 -14.158981 -7.091849 1.5326955 4.364813 0.95245045 -0.2918744 11.425864 2.3602815 2.7098422 -2.7091868 -1.3545029 15.426213 -2.6111934 -13.033081 -7.3224077 3.224837 -6.0949516 -3.9713516 -5.5290985 8.664037 0.92174476 8.453767 -7.6966143 -3.3305378 -2.7755415 6.043534 7.850304 1.5635368 3.3688173 -0.7492354 10.482856 -0.4673626 -18.13883 -5.130992 0.62125397 -2.47235 -6.011853 2.1361575 -0.3691712 2.391824 -8.336313 2.6927602 7.5017557 7.0173674 0.44069144 2.9230547 0.8889731 6.332077 4.0967274 22.05221 11.507772 3.039918 -11.91799 7.922943 4.384893 -0.97728795 -9.277595 -7.3824167 4.364744 16.056215 -14.697048 0.18362686 -8.426641 13.909912 2.1296594 12.261778 -7.5131235 21.349241 -7.2619476 5.053506 -14.086381 -8.493199 -0.88980067 10.27226 8.397333	UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-) is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate.
5460414	3.092204 8.566203 0.68676215 -4.1704845 -1.5539861 -6.8579607 -4.867227 2.9212732 -6.3667617 6.5985336 7.655404 -6.1680613 2.2464082 2.9867637 2.0628169 -3.604203 4.592716 3.9883885 -13.204263 3.9553418 -2.9926124 -4.817909 -2.2746153 -9.3419895 -6.2424088 6.6670995 3.0612803 11.421922 -4.1312323 -6.5167084 0.04117644 -4.678314 -2.1357787 6.5585113 12.856217 5.8483973 -1.2750331 8.647732 -1.7980399 3.7561026 -0.20970604 -5.168513 -0.12852061 -0.39909652 -8.900706 1.3180355 -0.8441615 2.5544624 -1.5992985 5.7064962 7.0254426 3.6551845 6.9679565 5.2233105 3.4158432 -4.73548 -1.251526 1.0823457 0.6853499 -4.697521 0.62673116 -9.343231 -0.11566588 11.075387 1.8987507 -0.3187652 2.65335 0.1500113 4.1869726 -7.929629 3.5308769 0.49244726 -5.697111 2.2752988 -0.5433346 1.9184418 -5.1328907 8.109944 2.4339004 1.3820894 -5.311267 -0.4838981 2.8295546 8.41936 1.9943626 -2.3464305 0.09598899 -0.23554286 9.687399 -7.189664 2.470052 3.19033 6.916433 -1.8092871 -1.5547383 0.307663 -0.4067374 0.25628537 1.6818204 1.7630737 4.7349167 0.27011478 -6.4863625 -2.135259 -3.7068985 5.609103 -1.5031775 1.7786157 3.3255842 6.680602 -5.5211296 1.0673511 -9.490814 -4.5465117 0.54598916 -0.29065505 -6.06271 6.053396 6.2445016 9.190011 10.634908 2.3017712 -0.3182907 1.0115091 7.538334 -16.7345 9.394091 11.436272 -6.0389457 8.096739 9.338068 -4.5764303 -4.892476 3.3332334 9.133309 -4.134407 3.2164507 1.4538574 11.882081 3.5836287 -2.2534804 0.59308445 2.5900164 6.5741587 9.531103 -12.894233 -3.8913188 9.145422 -8.532831 -0.58132493 -0.2549382 -2.0528948 -10.573602 3.2038066 -1.9486623 1.3407587 2.6944535 9.230447 13.477342 -3.6659856 -11.641849 5.1902366 -1.453051 -5.7775393 6.918699 0.24422365 6.7486353 8.819518 -4.225263 4.7219615 0.27987817 8.730524 0.23745987 1.3931522 -2.4536297 1.5295426 11.71098 4.654748 -5.8481474 -5.568735 -0.29131174 1.9863873 -7.642174 0.48649397 6.8348765 3.133318 -3.295514 -3.5117822 5.171482 6.209048 2.9167514 9.951326 0.20230195 -1.9907285 2.562148 5.580086 5.42185 3.4570107 5.4573236 2.0601077 -0.5542445 1.0452914 2.16319 1.8674293 3.787933 -4.6562376 0.33604562 -4.9055305 2.610675 -1.697383 -0.8873606 1.6407408 5.1537495 -9.444254 2.9701827 -1.6217055 -0.605896 -5.121744 5.927019 -4.431691 -2.7031558 6.092734 -4.0392513 5.639777 -13.914861 2.3611631 -8.547063 0.6602005 -4.263226 6.3295975 3.3550155 0.7892877 -0.12948984 -3.427376 2.3404572 -1.6045536 9.275986 -2.5839987 -8.196794 -6.845355 -2.8619688 -2.4119382 1.1918137 -3.540545 2.9691944 3.5177667 -2.18402 -2.5248513 -5.093566 7.5457125 8.52634 1.2470586 -1.7734185 4.088551 3.9233449 -3.4766576 9.125833 -4.424433 -8.850021 -3.9393277 2.763156 -5.0924034 -3.3101542 -4.072333 2.362053 2.145561 7.32973 -3.588815 7.859472 -2.8410902 -4.353536 -1.6963637 0.09065682 0.68861264 1.6384819 11.712627 -1.4002087 -0.4728741 6.171853 -4.004179 -6.652722 4.435625 -1.4537984 1.6009842 7.0077524 4.0879173 -1.738303 -3.0440664 8.506102 6.616105 4.7589025 0.14555423 6.704391 -2.032119 2.5787413 -3.7538428 2.8207388 0.6563007 2.3216639 2.5963907	(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid is a C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. It is an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate.
21725519	5.826719 7.3693867 3.1686218 -6.938796 -13.120012 -18.190386 -8.684444 -6.1264977 10.88612 9.73032 13.850408 -4.767825 -2.0966427 12.990848 4.187511 -2.2306857 21.251087 -5.0539002 -26.40882 11.599088 1.6903573 -22.131056 -16.19609 -0.044350214 -17.130644 -4.6510296 0.19158185 20.628319 0.3772556 -11.213288 6.3382506 -4.983945 -1.8441617 14.38572 21.201069 -3.1914005 -5.318107 16.16574 0.37719896 -4.519481 -9.478329 14.537566 12.018711 -8.146826 0.3116317 -10.437083 -2.6621423 0.17003259 -3.0750272 12.770092 15.380183 -14.631339 8.543657 3.092728 10.4675665 14.332193 -10.352606 11.107298 -7.2760043 -3.1769927 11.299274 -11.301965 -7.7250705 30.557455 -9.78896 -3.537209 10.101399 6.7000575 9.137257 -5.032051 -9.128611 4.7543116 -17.561197 3.9165761 4.445853 -2.308387 -19.6228 21.595821 3.2976863 15.178528 -12.946428 -3.7282329 -2.4421432 16.243559 3.4626102 -13.22507 3.2107706 -6.437783 19.91854 -4.400253 2.5334358 3.8939018 -5.1515584 6.7436504 -9.165722 4.8674088 8.196723 4.5548716 -3.0663266 -9.19479 9.506752 -14.711512 -15.264913 -2.461265 12.414815 10.601262 -2.2951875 -22.235193 -6.2744856 15.813544 -7.2019415 6.1838627 1.51516 -3.3606308 21.280031 -8.509914 -3.2681015 2.5130713 13.140445 9.277073 3.6560366 5.019272 -6.600775 -3.3079095 15.088541 -29.519478 21.788872 6.819057 -6.666864 14.514541 -0.41817945 4.271061 -20.82911 19.602934 24.509033 7.456429 5.541844 3.8091407 22.015245 18.628016 -4.7425194 -1.5690219 -3.6828609 1.3854231 12.602456 -17.156414 -13.011134 13.142727 -10.965592 -3.8804896 -4.7604685 5.86269 -13.946992 6.3895855 6.8317814 4.690357 11.373972 11.440513 18.523296 -10.305816 -21.803614 1.4931915 -4.946729 -6.801101 -8.179295 -1.809414 33.01962 16.433857 -26.234167 -3.2214248 9.460731 18.695894 3.830266 3.9765136 -9.408195 -2.7916028 10.216366 17.091452 -3.2207787 0.100666806 -10.935004 3.9378493 -19.310099 1.1889012 3.2035103 -1.9951571 -13.387359 2.4088473 5.0959425 0.9661139 10.412207 6.020635 3.8461218 -3.225575 11.050549 0.7466171 18.820116 -2.4353497 6.0596695 8.617571 -0.38678086 5.7108784 4.1518884 20.221256 7.778985 1.0040017 12.872155 3.624017 7.434568 13.095139 1.3032216 -8.083949 -10.503357 -17.583532 1.1493796 7.859356 0.729042 -1.3663533 6.305565 7.2534885 4.60745 -6.392586 -5.1462903 7.374424 -6.8441687 -10.263292 -7.4221587 6.5717607 5.2149 10.646134 6.8216825 5.3450127 1.2783709 -0.9891602 1.6373203 6.3903337 3.6784227 -0.66926396 -17.686329 -13.927602 -3.2541173 3.2640395 -10.611835 1.1557574 -3.081291 -8.049987 -2.8427057 0.29574633 -10.587918 -11.552359 3.8130713 0.5435686 -6.633683 1.1663581 4.8532286 12.998146 -0.49508542 -10.134265 1.8981118 4.5769935 -13.238618 -4.2454863 -2.5463798 -1.388421 -1.955101 -7.3602424 0.52863795 2.4623032 9.566106 -5.372797 1.4733475 -8.612482 1.045015 14.062799 14.783172 3.019955 -0.6978262 3.1456015 -3.363349 0.43527028 -18.98523 -4.2884936 -6.4717693 8.603593 2.917657 -10.546551 -11.047698 -3.722638 14.407407 4.383737 14.001335 -6.51936 28.751616 2.1023068 -5.561077 -24.648207 1.5905813 -6.3754086 7.437066 15.967878	Vepaol is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a tertiary alcohol, a secondary alcohol, a methyl ester and an enoate ester. It derives from a tiglic acid.
119104	-1.1772969 3.8194952 -0.88121545 -3.1005366 -3.2639358 -5.0778127 -4.2505174 1.0747454 -2.136263 2.7134378 5.0752225 -2.9671996 2.5005205 3.6645977 1.7761519 -1.2149504 1.7608266 -1.2905246 -6.783232 2.3457408 -2.0971594 -2.5754266 -0.82163686 -4.517282 -2.2869482 -3.2155545 0.05130353 6.8360724 -1.5308943 -4.143083 -0.12798639 -2.290721 -0.2510229 2.461328 2.602107 2.5974927 0.26062205 3.4044096 1.3360499 0.49304372 -1.366605 3.315856 1.4218109 -3.67847 -1.7385724 -2.5711935 3.0933778 -1.45057 -0.37247983 3.1543388 6.166287 -0.32990262 2.0701017 2.2388356 1.1793115 -0.4902923 -1.533467 -1.723931 -1.9472573 -0.6673468 -1.5863901 -0.11343633 -0.8429023 4.1668634 -1.7978296 3.2984197 1.8369116 -2.4638002 2.0258908 0.41120988 1.7066296 4.1208463 -3.3943367 2.1692166 -2.184611 -0.65306425 -6.774494 4.1272936 3.8357928 4.7589736 -2.1038418 -2.301354 0.11411394 1.8219683 0.9768454 -2.395555 0.5611532 -0.93558365 6.169341 -1.4128938 -2.0783727 -2.3686676 0.36545575 3.112577 -0.4069081 -0.16647077 3.0946517 -1.6435047 -2.542957 -1.1148677 1.9756452 -2.299518 -4.199791 -2.3247585 -0.6947036 1.3320603 -1.6193041 -4.4127264 0.52852285 3.116387 -1.5583925 -3.8198624 -4.884595 -0.96252793 2.523855 -1.1240728 1.0029808 2.1797104 1.2580639 3.1582375 -0.32318473 -0.10267618 -0.30448326 -1.7538648 3.5933745 -6.477833 4.033022 5.397256 -0.44221193 1.8934702 3.4058843 -0.6140741 -7.4261684 2.7066529 4.0426364 1.1275787 -1.7362769 -1.2165525 5.089408 2.9659579 -2.7452118 -1.1180863 -1.5133326 2.4254735 7.442363 -7.8401256 -0.58551264 2.4887104 -4.1378045 0.9737916 2.1688752 -2.1773481 -7.9508915 2.4783492 2.136227 -0.08965294 1.5629133 2.6857405 4.0112486 -4.654648 -3.400099 1.2542602 -1.1009686 -4.030877 1.540016 -1.6665708 6.6495457 5.249578 -4.53643 0.30788913 0.84995824 2.9085321 1.8050921 1.7148416 0.5233412 -2.4538481 5.4917984 2.2546175 -3.5516148 -2.2116828 3.4918215 0.12211835 -4.5837736 0.2812731 1.8943297 0.39940342 -7.3734055 2.076275 -0.29468384 0.5394014 5.289296 2.568182 1.7399343 -1.6184939 -0.6513533 -0.95833606 5.587581 1.1288396 0.84271455 0.9169407 -1.7607024 -3.8482523 2.114072 3.170778 0.4841771 -0.8008685 1.0213253 -0.7270147 4.1412606 2.4372067 -1.0958107 1.9998255 0.53560054 -1.0302256 2.6036816 2.2841852 -2.347334 0.75748384 2.6553264 0.46352077 1.0831233 -0.35151932 -4.7595305 0.37009194 -6.776311 2.2205327 2.0855727 0.8223697 -1.0817798 1.1785581 2.730651 5.977898 0.9229068 -3.7628298 0.63859427 1.271346 0.5222538 -0.7038761 -2.380881 -1.7996091 0.7431759 0.06595835 0.53978205 -1.5540745 -1.355134 -1.7987106 1.7026924 0.43851283 -3.6796658 1.3642056 0.88257647 3.6184902 1.4721174 0.11011187 -1.470226 0.3138891 2.262305 -2.1879978 0.19009225 -2.1750386 -0.023954168 -1.526218 -2.741009 -1.3635097 -4.45584 1.0957663 -0.9213412 1.3242277 2.4424984 0.48256978 -0.8562213 -2.5720458 0.1730734 5.907668 5.0488224 -3.0338721 0.9670792 2.4759448 1.2340909 -1.1641139 -7.3511686 -3.379525 -3.916515 3.8999188 2.056675 -1.573218 1.6828997 -1.7409376 3.4413006 0.83280265 3.7654648 1.3143401 5.65679 -2.5742202 1.1786249 -5.058263 0.068124354 0.29995382 0.5565247 3.0609717	1'-acetoxychavicol acetate is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as a plant metabolite, a NF-kappaB inhibitor and an antineoplastic agent. It is an acetate ester and a phenylpropanoid. It derives from a chavicol.
5284330	0.56985843 8.394791 -4.9619284 -6.210708 2.8973188 -7.7131796 -11.993441 4.2939544 -8.590966 4.6715074 7.63661 -7.581211 1.121305 9.568976 5.181457 -1.8726699 5.0905495 1.4717412 -11.59584 8.659712 -9.442539 -3.2668622 -1.8361509 -8.513883 -1.468079 0.36265823 -1.9623035 11.388621 -2.6141362 -7.6329503 -0.51220214 1.504807 4.952228 7.732501 2.3152952 6.1469936 2.923873 3.787012 0.17799291 0.24995115 -6.391495 3.5353844 7.0527363 -2.6735356 -2.5222387 -2.9726093 13.205648 -8.705631 -2.7254293 3.842574 9.603115 -0.24492122 7.561812 3.6181264 -2.3832493 2.0346344 -2.7807713 -3.6491551 -8.565087 -0.973194 0.56526375 -1.9740989 1.2274574 7.2018294 -3.9200954 4.9269085 -2.003903 0.19912995 -1.8726404 3.429592 -1.5661135 5.9388847 -4.5420485 -0.13967282 -3.3701427 -2.3599052 -4.860337 9.999565 10.830333 10.23075 1.4413387 -4.7261972 2.4907873 2.598845 -0.6252389 -3.9113045 4.6218634 -3.422962 14.538213 -3.6769977 -2.4062767 -10.410676 -3.6463566 3.3052573 -0.28104174 3.6844738 -3.0844555 -0.82424605 -7.758273 0.5174252 -1.6811469 -8.40476 -9.595637 -4.7038507 6.9408135 1.7008822 -2.6582634 -7.7581663 -1.4940386 5.980157 -6.9801264 -5.7170787 -5.851361 -4.8865476 9.205299 -8.611847 6.1071987 5.4390736 1.2941682 9.873058 2.920084 -4.2887263 -7.3407345 -0.9436749 13.454032 -11.012718 11.205539 8.288949 -0.22175807 3.949994 9.411828 1.2541771 -14.619158 6.528352 11.759576 3.132612 -1.379908 -8.421935 2.8478289 6.568073 -3.3677547 0.5057272 0.26428777 5.0293264 11.001266 -10.297794 -3.0709856 5.7917595 -11.682515 2.5930018 11.95393 -7.1177826 -13.87904 3.1336346 -1.5589381 -4.425653 6.4577117 -0.3830884 1.8183916 -12.84046 -3.1179273 -1.8853624 -11.509568 -4.0259647 3.7540874 -7.277823 17.406141 6.1704936 -2.5261831 -5.2928534 -3.0413418 -3.0358465 12.204792 -1.3225557 4.423352 -6.9243255 4.4834414 -0.03251706 -9.9012165 0.25535056 10.077388 1.5916884 -6.7763996 -2.0264955 8.227094 0.897138 -7.990667 4.637724 -4.2827115 -0.61489 16.003828 -1.5361662 0.9388779 -4.678615 -6.557325 -4.4942884 4.172715 -0.7563097 -1.8422368 -1.012953 5.5386863 -14.387519 3.7797978 3.8941803 1.540575 5.5739765 0.639892 -0.010116667 8.754793 6.718411 -2.9265707 11.865512 5.361638 4.6891932 9.109248 4.713409 -4.382326 1.6709061 -5.2437167 -3.295451 6.4157 -15.34748 -9.68742 -6.15219 -7.0560226 0.17988043 10.591468 -7.3235226 1.7479529 -3.4934835 0.04977891 9.891689 4.8610344 -3.1754873 -1.8714108 4.4351506 -4.109944 1.5671831 2.8980565 0.87228036 -0.55874324 -10.551428 -5.728023 2.021846 -4.1599226 -3.702052 7.459632 2.2642567 -9.189035 2.1250765 2.723785 6.882027 8.616224 -0.66969955 -7.7681046 2.3838065 9.361266 -6.319797 1.8363596 -10.360445 -2.5053556 -1.6832393 -9.163438 5.979358 -10.764992 -2.4320982 -3.980814 1.0411901 4.227317 10.102371 1.518779 -3.0470161 2.5408957 11.858322 17.462616 -10.390947 2.8850763 5.8393087 -2.3000445 -2.4241471 -11.652475 -12.592643 -4.935356 10.448741 3.15107 -4.8838544 5.9258223 -2.7993894 5.765654 -1.909201 4.411044 1.4041156 9.544818 -4.7720003 3.6642015 -8.851496 2.5955272 3.67705 0.4179334 5.7430882	3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide is a member of the class of 1-benzothiophenes that is 3-chloro-1-benzothiophene-2-carboxamide in which the amide nitrogen is substituted by trans-4-(methylamino)cyclohexyl and 3-(pyridin-4-yl)benzyl groups. A smoothened (Smo) receptor agonist that antagonizes cyclopamine action at the Smo receptor. Activates the Hedgehog signaling pathway in a Patched independent manner. It has a role as a SMO receptor agonist. It is a member of 1-benzothiophenes, an organochlorine compound, a biaryl, a phenylpyridine, a tertiary carboxamide and a secondary amino compound.
3833001	3.985985 1.5673988 0.08206789 -1.2146897 -4.9377246 1.9818779 1.3980577 -1.7685145 1.3009471 2.2227592 5.0922747 -1.8250334 -1.2790434 3.1166968 0.7303624 0.6305301 6.5259566 -0.40326652 -2.643648 3.324027 -1.1961026 -4.7451077 -5.291394 1.4419599 -3.2803667 1.7280296 -0.4872548 4.620597 0.61973715 -3.593459 1.8508328 -1.4396074 -1.3511688 3.9795918 5.762793 -2.0778863 -0.98005724 3.1168005 -0.5688149 -1.9346504 -3.236017 2.8055844 6.744848 -1.8691574 -1.4436268 0.7300531 -0.066017345 -0.31471878 -3.656566 0.9116146 3.9230409 -4.445367 0.6009096 0.8952811 0.38712296 5.7158875 -1.2581276 5.180727 -2.1827798 -0.10084148 4.506786 -1.706447 -1.9282552 9.466532 -3.2084842 -2.2177343 1.2779045 1.6862199 -0.26000503 -2.5076895 -4.3947377 -0.16087365 -3.810764 -1.9621841 2.6463103 0.24393643 -0.10885042 5.371072 2.5265033 3.9080198 -2.2591748 -1.2593828 -0.14709209 6.0764275 1.1915854 -3.2010877 0.7715212 -4.3496437 4.215967 -1.2352597 4.1242394 -0.65435904 -3.5057528 -0.384728 -1.8913168 4.374095 0.28673312 0.037459165 -4.379378 -2.7736325 2.1365755 -4.3970633 -2.4244308 0.20489378 4.415375 2.9161594 -1.7994325 -4.4832926 -2.6417246 5.934731 -2.887047 3.4275818 2.6676085 -0.10033876 4.8616896 -1.4949588 0.405282 -2.0584772 3.6030324 3.5589921 -0.4168554 2.4979193 -2.390629 0.11958624 4.8694797 -5.0232754 2.2123888 2.1711202 0.02421821 3.905862 0.07288937 -0.7249278 -6.1735363 1.5020009 4.3887753 0.77326477 2.9031498 -0.28797442 4.756506 2.3583584 -1.033139 0.908955 1.9359034 1.85654 0.6308623 -1.7542547 -5.597366 3.9188464 0.3660208 -0.23912068 -3.1687272 1.6410322 -2.9288805 0.058261435 1.9151951 -0.20027308 1.4665867 2.6437767 1.4782437 -2.062032 -1.5721056 -0.7782936 -2.36001 1.852885 -5.1130624 -0.9180128 6.218667 2.3124273 -5.6868715 -1.7894487 -0.038717434 2.7023087 0.15039383 -1.2488061 -1.4706098 -0.18027908 -0.27563405 2.5607953 -0.40275544 1.0425023 -2.8912957 0.97971565 -3.238369 1.0569843 1.3284488 0.5371776 -3.8782856 2.161673 1.8176782 0.46828556 3.4935882 3.3598528 1.0170827 -3.6299412 3.4205635 0.901787 3.3816497 -0.33693266 2.8716178 2.0071392 2.4056158 3.8091779 2.0544715 3.39706 3.2046223 1.2149055 3.248363 -0.98996496 1.1580775 3.3340492 0.9411559 -0.43611014 -2.2060006 -3.516205 3.3362255 0.39668065 0.55945927 -1.0781529 0.29377702 4.1105475 3.6207738 -3.7926705 -0.429725 -0.49784002 -2.7042964 -3.076963 -1.2378745 0.7031413 0.34130928 4.871806 0.38584912 2.2121646 1.5391201 -1.1891177 1.322627 0.83075625 -0.7295357 1.259019 -2.0735667 -4.9360595 0.07842277 -1.6951818 -3.3301585 1.6794676 -4.694199 -2.6805298 -1.5498685 2.5654435 -3.496011 -2.5257862 1.1301628 -0.4226346 1.3588918 2.0973396 1.2647 3.9113417 1.5832309 -2.2719173 0.94804716 -1.6031337 -4.6194434 0.56657857 -3.2961037 -0.10714603 -1.9244074 -3.4066494 0.93677473 -0.66362846 3.7769508 -1.3068777 0.025996357 0.4269328 -2.3106472 4.2733545 3.0087404 -2.2413068 -0.7425747 2.7256136 -2.8070385 -3.318926 -4.823488 -2.4746382 -3.1540513 2.5776324 0.9990692 -2.8638184 -5.508634 0.92700696 3.9712002 1.4937474 3.1280577 -4.109193 6.890316 1.761719 -1.1629989 -5.1112723 1.7455684 -2.7170777 0.22664887 2.7561808	Memantinium(1+) is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a memantine.
135548351	4.834942 25.697863 1.2896177 0.69004565 9.465609 -32.376526 -3.6818542 17.063519 19.747095 9.090009 11.019539 -19.289122 -8.1043825 23.078756 8.3399515 -4.7681494 7.548301 -3.0503645 -41.3313 17.29591 -17.951105 -17.045036 -25.58716 -7.417239 -18.619862 2.0373728 -5.5384955 15.007093 -0.76602906 -14.284933 2.949286 5.282099 7.378634 11.135062 26.6948 1.5306534 3.4587379 15.006841 4.6200356 -10.418555 -13.181339 7.153463 -7.6447644 -8.746236 -16.629618 0.7247713 7.022613 2.4996777 2.8726115 9.735125 20.464066 -7.4394593 11.069829 11.433936 18.73852 -7.4307036 -3.9478998 -4.5346575 -14.358426 -12.515688 2.8365662 -7.7350693 10.412346 11.686812 -10.50689 -0.10110688 3.1891065 5.0822024 5.097997 2.1672802 2.9915867 5.104845 -22.927067 6.556082 -0.5083872 2.1868439 -21.649628 18.335302 6.042879 7.3845277 -5.2030563 -12.156181 1.5340085 8.302316 -3.7415798 0.41190627 19.31304 5.912181 13.424004 -15.27746 -5.5561547 -6.8717766 6.9422293 -1.9347601 -8.977977 -1.2179148 15.314296 -3.35028 5.4087963 -2.422711 9.502717 5.1477995 -20.312914 0.2559964 8.236586 -2.6239805 9.233966 -0.12076943 6.476214 19.012463 -16.516733 -1.5344924 -4.9292045 -5.557557 25.459465 -5.651825 -1.7292048 0.6019691 21.728199 12.377642 20.342575 -1.2569331 -36.355072 -0.18439913 15.085166 -21.98512 35.47582 13.589566 -6.4492497 20.81465 7.037885 6.3061957 -22.826603 21.375338 38.961945 3.5924718 15.261591 -1.1368079 25.80246 23.719313 2.0760884 -6.4439416 5.1826177 15.539594 30.719942 -12.514655 -7.7795067 32.253735 -27.539045 3.503216 22.128708 3.2480426 -35.03807 0.43059412 -6.130503 8.161317 27.57257 21.029749 21.840044 -12.995908 -10.365112 -0.90589833 -30.502684 -5.746831 7.142074 -17.178684 42.572155 9.95832 -10.787011 -5.7473326 9.238099 5.0379133 20.05945 -12.5924225 1.7649609 -5.044914 19.051039 3.520773 10.888147 7.8202634 -8.464511 -0.864809 -3.8132257 -8.107728 16.820759 -5.3686805 2.2657247 -7.967108 0.78665614 -11.51927 21.354874 6.536915 2.9654474 -2.4997325 -8.19477 9.318463 -0.9213495 -10.823266 -6.764595 -2.65509 -2.7797368 -11.135355 14.268423 18.943655 10.265349 7.9153376 0.5235528 -10.293896 13.490195 15.762275 6.569466 6.8271103 -3.440857 13.577115 -2.718832 15.619988 4.070181 12.458117 8.736336 -6.057627 -5.986523 -27.106003 -7.8119392 6.1930375 -11.545794 -17.317911 -7.041469 -7.9645243 8.36261 -8.1617775 -2.0863132 12.703377 -0.2623054 0.39646548 -5.9172826 0.2785456 19.081133 -3.7756011 -5.0714035 -7.7915816 2.974127 -10.752657 -7.7168717 -3.436403 13.088878 -2.4959016 1.5280141 -10.1855345 -0.17426674 -5.803794 11.019758 8.88668 7.250341 3.0538902 3.3030334 16.26662 -3.834653 -27.256409 -8.786677 -2.339781 -8.903424 -6.640583 -3.1006398 4.257613 2.938377 -6.2798023 5.3124228 3.8783784 2.0888207 -0.47768757 2.2178206 10.286544 10.647719 -8.963347 27.485895 9.146584 4.2014217 -15.856585 0.04672163 6.0056787 7.7092505 -13.021432 -6.223614 -0.41212264 8.594626 -19.090912 -2.1245186 -11.635807 7.291411 -8.298328 6.0328927 -7.3289194 17.447336 -9.344973 3.4658258 -13.879906 -7.8532624 4.4880705 2.2316601 6.9761076	P(1)-(5'-adenosyl),P(4)-(5'-guanosyl) tetraphosphate is a purine ribonucleoside 5'-tetraphosphate compound having a 5'-adenosyl residue at the P(1)-position and a 5'-guanosyl residue at the P(4)-position. It has a role as a Saccharomyces cerevisiae metabolite. It is a purine ribonucleoside 5'-tetraphosphate, an adenosine 5'-phosphate and a guanosine 5'-phosphate.
88709	3.9582527 4.3278403 2.2639575 -8.827891 3.3069892 -4.311115 -3.654973 7.670582 -7.3624754 4.226098 6.6239405 -10.61014 1.8119173 -5.1289263 -3.0973067 -5.603573 -2.1554704 7.6615543 -10.504036 -2.2561455 -6.409321 -3.7411253 1.525871 -16.730227 -2.5114963 9.548888 0.022607166 10.178085 -7.99145 -6.30892 1.6836435 -6.408695 -1.2529777 6.970787 7.8271613 6.660569 -7.12189 18.750349 -2.985109 9.551842 -3.3528924 -11.576736 -0.39113283 -3.1373754 -12.389127 -1.0960581 -3.8260717 4.361635 -0.19328724 8.481179 8.928865 4.5626264 6.9282913 7.1225686 5.338012 -9.760738 2.5393035 -3.0621474 1.0885456 -3.3306167 -3.2588167 -14.017854 0.7768378 16.236319 9.207025 0.96126485 -2.0057535 -2.5998049 4.4659386 -1.8263443 -1.0874777 -3.8941278 -5.68048 8.264361 -2.5373154 0.5855048 -0.7553242 7.792448 1.0672597 1.0075142 -8.839437 -2.1806471 0.5952764 8.8140335 2.725067 -0.0321367 4.435444 4.0564337 15.901206 -7.9956417 3.9690359 9.612336 7.1649714 -1.5777054 1.4075145 -2.0663726 2.6323338 -0.97523874 8.438699 10.4128275 6.7775164 6.284743 -5.75384 -0.15172887 -12.599866 7.7006464 3.521179 1.3888824 4.2990375 12.629335 -5.72525 8.516486 -10.163863 -1.8731744 1.5257946 -0.7409923 -1.0824751 5.0045304 7.691534 11.932773 14.777303 4.97666 -9.217777 -1.2685598 4.3776646 -18.782364 8.642424 12.472687 3.3486578 8.24133 15.325443 -10.084307 -4.798354 6.1342344 8.433335 -2.1663384 6.6495686 4.88823 16.453169 -0.6130159 -9.472359 2.3233626 -0.6234034 5.575366 13.758816 -19.154743 -7.0382943 13.9709425 -10.152203 2.6082325 4.3442197 0.3602816 -7.4778175 3.6202269 -8.0612 5.2698097 7.8914604 13.583367 18.93441 -0.6394346 -12.957505 2.418546 -8.289915 -9.601814 10.286569 1.9757568 7.3140974 12.862373 -6.4334226 9.985237 6.5672464 11.917328 -2.5133054 1.6840596 -3.4195027 -1.0807444 17.309576 6.6271443 -16.772318 -17.304321 1.6596055 2.1173348 -5.85547 1.6727058 9.41776 6.062177 -2.7352564 1.313549 6.492161 11.8349 2.304627 16.420908 -4.2227106 0.08950714 -0.8753332 0.8324447 0.85819614 9.708333 7.051798 2.81011 -9.746113 -1.7743608 4.049254 5.043534 1.721442 -10.554786 0.972263 1.0287803 -0.8726817 1.6656079 -6.871955 -1.9761996 7.8669767 -12.838516 0.6275872 -1.046756 -9.756723 -2.6387317 10.898305 -4.1539297 -4.6305265 7.735315 -7.5627956 6.012174 -23.802263 3.1858923 -6.2237353 -0.0883956 -8.694464 9.210498 -0.05638708 2.4135883 -7.4382806 -6.597276 0.50228 1.9592077 15.233411 0.791187 -5.3918176 2.1994634 -0.9987651 -4.121131 5.195638 -2.9311259 3.7618377 4.4240417 4.9106426 -3.2349875 -5.18316 9.35681 7.171794 -2.0293853 -1.734869 1.8089063 1.8409524 -3.8802063 7.1486974 -9.816425 -9.084317 -6.3446875 2.1877573 -7.2232323 -1.200233 -6.7736597 8.378214 -0.46604365 -0.41623485 -9.604669 9.245834 -3.5480556 -7.172337 -6.083656 2.8468583 3.4167457 0.14988406 13.843672 -6.179628 -6.2535024 10.02009 -5.5294476 -6.984606 -2.2608109 -4.504448 -3.7942648 10.902434 5.8002276 3.1909914 -1.8133433 7.9651237 7.5863075 10.8429 4.105853 7.760271 0.48705003 5.666098 -9.676883 7.900763 -1.049045 5.231985 7.298059	Palmityl laurate is a wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. It is a wax ester and a dodecanoate ester. It derives from a hexadecan-1-ol.
70678566	-2.1372511 5.6161385 3.2545958 -1.3853534 -1.043511 -18.078156 2.5340135 -0.20421663 9.914017 4.1027217 -0.22265151 -4.002441 -7.6161184 3.2057333 2.9584494 -2.6625826 3.5794978 -7.4880476 -17.889893 9.027438 -5.830223 -13.344996 -9.63046 -5.2023544 -6.730981 2.3064692 3.2003672 4.832684 1.2197412 -5.058902 1.021007 -2.2040012 3.0807562 8.136285 13.71008 1.0378017 -3.8490756 7.889678 2.991385 2.1429613 -9.197909 3.7923944 -1.1385677 0.98484325 -2.6510894 0.48680237 -0.5438818 5.321902 -2.4129744 16.788399 7.186408 -2.574072 8.7313175 2.2697291 13.43959 0.57993215 -2.939576 7.882001 -3.2387161 -1.4084686 4.657096 -5.689504 1.0780201 3.774451 -6.25346 1.2280471 4.662617 3.855263 -0.6351172 -6.315768 1.761928 4.604951 -9.883619 1.9260559 -1.2654834 -6.6557736 -15.299547 8.069905 0.028150052 2.2619398 -8.547459 -8.174735 -5.247319 2.696718 5.0172644 -2.762405 6.524088 3.387943 5.8189898 -1.7637094 -1.4153522 -0.09633184 -1.406794 4.707572 -2.7180367 -3.268727 7.8671665 2.1059294 -0.44649857 -3.7780452 8.333297 -2.0269344 -11.803475 -0.83365726 7.293891 2.616576 -2.4064593 0.22254816 1.1771333 4.0719986 -6.9180713 4.6681676 2.8630316 -1.3778543 12.30757 -8.362386 -2.4277089 4.8004303 8.922378 6.9863715 8.04446 1.5171223 -8.8947525 -4.5935526 5.758313 -15.479762 14.246403 7.636424 -10.360187 6.8463283 0.43987042 4.211255 -11.195813 13.792327 17.830515 3.8594573 4.637462 -2.8922982 14.985283 11.185422 -5.6656437 -0.9294556 3.1618912 4.815823 18.407265 -7.438538 -5.9839373 13.287194 -9.568896 1.2380722 6.625351 3.2552938 -8.07252 2.3712022 1.1682684 3.8764358 15.843442 6.9766583 15.826479 -4.185046 -16.64982 1.3058776 -7.204245 -1.2332199 4.535413 -3.9775348 23.292088 6.896808 -10.597796 -0.04323002 6.4518495 9.217421 7.155678 -0.7884231 -2.2400746 0.158933 11.220656 11.676806 -2.1973553 -1.70941 -7.490394 1.8336238 -9.432116 0.24470517 0.32733604 -3.6743283 1.4530523 -6.3635993 2.8917072 -0.20439407 7.181753 4.9780154 2.9349153 5.8373423 -0.5732307 5.808317 2.8829849 1.489938 1.407829 1.0846016 -0.58732593 -1.566038 4.6365647 12.234608 3.369255 -0.36638242 0.07341882 1.3871844 0.6822306 7.0823903 1.2827469 -1.9488544 -5.9293675 -2.3280516 -2.7255037 6.782501 -2.9461226 -0.93203396 3.993195 -4.039448 -1.308421 -0.84735715 -2.3241825 8.389316 -3.8808131 -8.262585 -6.8855276 2.8103848 2.4622297 3.795292 -0.23014213 3.1138175 1.1726596 1.3225782 -1.3141879 1.4782679 8.423171 -1.2301828 -10.405376 -4.6839085 -2.0749762 -1.081702 -1.9769356 -1.955257 6.72156 1.0259317 2.1381412 -4.403307 -2.864393 -2.3493574 4.0697474 3.0832157 -5.9505854 5.561899 4.9377127 7.462926 1.2787157 -12.524493 -4.2350616 3.2308636 -5.1669245 -5.341443 2.1540656 -0.60818166 0.49718302 -2.49947 5.399398 4.9548173 9.330875 -1.7932577 0.5955682 1.0351902 2.9366448 2.8278239 12.385013 11.066494 -0.59372234 -5.648196 4.88046 5.58312 -0.5877014 -2.1096077 2.210258 -0.41972387 8.289419 -7.773823 -4.646418 -3.1633546 9.973985 2.990538 6.628948 -5.610324 14.478903 -1.9790947 2.477597 -13.950163 -2.4221723 -3.656711 8.1918545 3.2460256	Chondroitin D-glucuronate anion is anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3. It is a conjugate base of a chondroitin D-glucuronate.
6167	-4.8715153 2.9357562 -2.255649 -1.2333413 -1.7601489 -7.730753 -7.0763497 -2.856295 -0.13187777 1.2004868 10.957169 -9.826809 -0.08170499 15.564383 6.474135 0.63261616 5.7262006 -0.078449935 -12.99519 9.702241 -2.8582454 -4.8940187 0.27301326 -6.561193 -1.823994 -0.53718174 -2.1582658 12.808358 -0.91839457 -3.1508613 4.703925 -2.23928 5.472612 7.137349 2.925302 5.425639 -0.61997586 3.034185 2.2959456 -2.283003 -0.75935805 5.623388 -1.4860752 -7.708125 4.369812 -9.149031 7.9469404 -7.314167 3.0640287 6.057322 7.510395 -4.3835473 5.0198107 5.6790066 1.7441266 2.6858866 -3.755899 -1.6985042 -5.276334 -3.314983 -3.654252 -1.818398 -4.111701 6.104321 -1.2834573 -3.4651334 2.946474 1.4419842 0.3986203 4.774684 2.103708 0.9429159 -2.9683652 0.61049116 -1.6040816 -3.7983265 -11.554411 12.886148 10.031621 9.991051 -4.2272167 -6.6746345 -1.9465783 2.41002 4.1160603 -3.978419 -3.1468918 -6.266081 15.340444 -3.942746 -3.812831 -4.2337737 0.6144097 2.0416803 2.3866105 3.7839174 3.2766378 0.454172 -1.130084 -1.8210444 1.3756824 -10.133631 -8.755562 -4.077456 3.9811864 3.1031473 -2.2599914 -10.2111025 1.5245 5.781132 -5.2656865 -3.3231325 -6.109022 -0.8897619 8.800689 -4.214409 2.4383094 1.6569644 3.2701912 4.465175 5.3736386 0.7251872 -2.8071907 -0.4429781 10.765438 -11.23148 10.864384 6.21737 -7.240406 5.1034985 4.6209583 3.4886649 -13.440561 5.222464 12.064045 5.464899 0.1275886 -0.3780843 6.657498 9.662501 -5.8292627 -2.6790125 -4.5732937 4.6165996 9.442423 -9.470716 -3.304194 2.242001 -6.1852517 2.470035 6.1842875 -2.671429 -15.360532 4.9591255 -1.9826161 2.6147063 8.686485 0.22213961 4.5183673 -9.068267 -9.523413 0.14708185 -6.075932 -2.5614479 9.484353 -6.0753636 10.785119 9.150995 -6.146655 -3.0736587 2.6293654 2.85313 6.141895 -1.0381984 2.3657959 -3.7514534 5.4653187 7.0808372 -5.6320877 0.6724505 4.789339 0.48713213 -6.6656704 -3.1659646 4.9941134 -4.017199 -7.553948 4.2661905 0.96994865 2.65688 2.6926968 -2.0234213 4.0960407 -1.6723353 -4.5113606 -0.6992088 3.397796 -4.377053 0.989306 0.21749786 3.4411204 -5.6538334 3.613341 4.5884557 1.173454 1.5291204 -1.5482427 -0.6999692 3.5064719 3.5573602 -2.7373066 4.842112 0.9171099 -0.8100909 5.054301 3.439881 -1.3308643 4.452095 -0.15689644 -0.4062216 6.6835313 -7.6523747 -6.8219833 0.54790163 -7.0863247 -3.391428 7.6131682 -1.6994077 -0.33508962 -2.918545 3.1353889 9.852221 0.2262406 -4.8613086 -0.44719222 2.4954154 -2.1736488 0.38624132 -1.4284602 -2.4617836 -0.7067174 -5.371343 -3.7268689 -2.0783293 0.33928582 -2.300286 5.7219734 0.24692848 -3.5270824 -0.573768 -0.31267342 5.8905263 7.759929 0.07688809 -4.5042224 -0.7973996 2.8612514 -6.5078278 2.2452154 -5.4693093 -2.9910264 -6.159477 -6.023267 3.841598 -7.01921 -1.1503128 -3.1007752 2.4257782 1.9014279 4.091664 2.6888213 -5.3668385 2.2171228 10.721824 11.229601 -3.9835227 4.2936707 3.808378 3.1219826 -2.0852337 -13.880166 -7.170771 -8.643294 8.589747 7.9358215 -6.2490296 4.9368134 0.30559844 7.3042984 -0.48056224 2.4855568 -0.48891953 11.411259 -4.9242315 2.784828 -7.1583366 -1.3709772 -1.8573949 2.4112146 9.794579	(S)-colchicine is a colchicine and an alkaloid. It has a role as a mutagen. It is an enantiomer of a (R)-colchicine.
26985716	2.300435 7.6425996 -2.0987065 -6.281085 2.8429978 -5.884186 -9.69669 3.395327 -8.540175 4.041653 7.70547 -7.7408285 1.2352005 7.157534 2.401864 -1.8482262 3.6840622 0.51907444 -8.324553 6.2336903 -9.765035 -1.8131104 -4.861036 -11.538229 -1.2525163 0.102273874 0.9617151 11.775348 -3.5508096 -5.1964855 1.5859777 -0.41080278 -0.37382427 5.654899 2.2689834 3.5466266 3.7212777 6.073898 -2.465632 -1.200569 -5.393708 0.5495137 5.058174 -4.7860007 -3.7526538 -4.9632897 8.908627 -5.481911 -0.66306853 4.88757 9.052775 1.0179335 5.780154 2.6500816 -1.3891777 -0.667987 0.41709375 -3.6852582 -5.467201 -0.8317247 -1.217556 -2.7968633 -0.4894173 7.428483 -0.6815628 2.680408 0.47286278 -3.6432173 0.464404 3.0939608 -2.9798086 3.369002 -4.1667323 1.5451617 -2.4672866 -3.0959373 -3.74948 8.564502 9.551679 7.5406537 1.2786843 -2.6595328 -0.4453332 2.5156507 1.0378157 -6.552528 3.7303352 -1.5053138 14.962554 -3.9914613 -1.1629373 -6.951425 -1.8756303 0.41389793 -0.5799657 3.5512414 -1.2536231 -1.3579553 -6.0286684 1.9963772 -0.5938605 -5.4274955 -7.9501677 -3.2028337 4.2937617 4.476207 -2.2768567 -5.303042 -1.7412168 7.3794727 -6.9204803 -5.284992 -5.6077228 -1.3382583 7.3407 -6.297767 2.8232467 4.2779346 1.0042732 7.995538 3.330573 -0.5917099 -6.41697 -0.013405696 9.663628 -12.6227 10.221522 9.81083 1.3816779 4.8984957 11.156623 -0.72926664 -11.850893 5.1405888 7.507888 3.4805825 -0.6556361 -3.1545737 4.9154906 3.5820189 -5.3280854 0.6721655 1.2275645 4.555427 8.967359 -10.9148445 -1.6546079 4.968358 -8.8649435 3.5823777 6.564209 -6.1391068 -10.061595 2.6648364 -1.9947753 -3.7385914 5.332001 2.2586296 4.8443084 -7.625572 -4.39763 -1.4074014 -7.224403 -5.271923 3.864425 -5.02084 13.137755 4.969022 -3.7795272 -2.2713308 -1.5384734 0.24735731 8.072153 0.06926143 2.880042 -5.8559203 5.0304856 2.7773538 -12.219551 -2.4391816 8.903421 3.0382233 -6.287797 -1.1635983 7.824985 1.8159387 -6.03089 4.437169 -1.0640904 4.2176895 10.651595 1.4263017 0.07030718 -4.5312004 -4.300253 -4.0968294 3.7601395 2.5792692 1.0174863 2.2885704 2.2227833 -9.553919 2.3866181 4.1832027 1.5221646 2.872791 0.2559386 0.65547806 4.4982243 6.3070645 -3.8442264 5.521559 3.8512087 -0.25485483 6.9482837 3.3583806 -4.203844 0.7054633 -2.79141 -2.735929 6.006941 -10.057354 -9.592659 -3.5202546 -9.178907 -0.82247186 6.5454307 -1.4560088 -0.19617271 0.14708382 1.9202653 9.162548 1.221611 -4.578153 1.1167397 3.69829 -1.1951299 2.9042506 0.8379855 -0.38440475 1.0991763 -3.934117 -1.9726087 1.4225781 -3.0981648 -3.9208517 4.2692776 2.759202 -7.8318624 2.738983 4.3293247 6.739707 7.660675 0.36722642 -7.102228 -0.21748802 6.5886145 -7.554469 1.563034 -6.631513 -1.3586761 -1.8707901 -6.4647846 2.0290754 -7.808977 -1.5654478 -1.7456586 0.27534434 5.0443506 5.312913 1.2939873 -3.8845882 -0.39477342 8.426076 16.682629 -7.9154644 0.5278744 3.735384 -0.900649 -2.6466837 -11.846241 -9.009462 -7.320968 8.207351 6.275054 -3.419999 3.8455775 -2.7156863 7.1059785 0.2107345 5.232852 1.3929424 12.768514 -4.0870047 2.3934247 -10.120792 1.9846122 0.54154706 1.6175909 5.862394	Pimavanserin(1+) is a piperidinium ion obtained by protonation of the piperidine nitrogen of pimavanserin. It is a conjugate acid of a pimavanserin.
159970	8.52243 5.391705 -1.9124418 -3.1578157 -7.9672017 -2.0799415 -4.6901774 -2.6668954 3.2578611 9.784044 13.177443 -10.694006 -3.6726303 16.473307 4.688525 0.40499088 19.036299 -3.4268904 -9.480964 6.0643125 -4.0721927 -14.804486 -9.863623 2.3038008 -10.19137 3.9889972 -1.4485817 18.878311 -0.3770302 -9.655486 3.396411 3.0895905 -2.6848383 7.920096 14.042421 -0.15032528 -1.581222 6.1195974 -6.010489 0.032014176 -9.310742 6.041707 20.28909 -6.923902 -3.2687516 -1.1872762 1.5548847 -1.7749039 -4.5526104 4.4616365 7.406193 -8.048598 3.5892332 1.2593822 1.4789859 14.848468 -0.13516456 12.024624 -1.2889811 -0.67582875 10.526734 -10.248504 -4.7595267 17.176214 -5.741175 -4.896194 3.6574032 5.1091623 2.0051432 -4.920748 -7.352605 -0.1689454 -10.451013 -3.8867521 7.798906 -5.813827 2.7568638 14.5898695 6.084623 6.6601005 -3.9909947 -3.462417 -2.5240452 11.307461 4.5708437 -7.0356164 2.5802069 -7.098492 15.600385 -4.2731404 7.4641848 -3.2170973 -7.1426244 3.2648885 -0.44691986 9.253944 -1.2499716 4.6747794 -9.802409 -4.0310903 2.5827615 -16.278318 -7.421102 2.1023347 6.052203 8.316369 -10.026962 -12.559197 -5.6759953 12.5090885 -10.755155 8.366056 4.030315 -2.3679352 9.867288 -6.964209 -0.054414235 -3.7907624 6.510024 12.403258 2.817586 6.844119 -4.4565225 -3.6293604 13.161343 -13.52556 11.44873 3.872752 -3.957198 11.657964 0.55027103 2.3388512 -14.905929 2.4071624 11.742774 6.819966 4.431201 4.8190928 15.266048 9.721848 -9.720319 0.13200027 2.1769245 6.9062247 0.05814123 -10.417756 -11.438391 6.174863 -2.9429111 -0.97438604 -9.729651 -3.9382849 -9.091153 4.128949 7.874336 -2.4509196 5.486337 6.4819617 10.050338 -5.6689186 -4.1682687 2.7009213 -8.29845 -4.1000953 -17.714415 1.1186998 11.940971 2.6965117 -7.2748713 -5.244133 2.684859 8.094087 -0.24530342 1.7906073 -4.75216 -4.0460744 -2.6172786 9.612143 -3.4966874 3.5135603 -6.034068 5.3100653 -11.01727 0.5706597 7.7866087 1.354803 -8.807028 4.4613338 1.8969624 1.8752491 11.064649 6.6189675 7.832175 -10.74468 6.4677286 0.886888 11.509267 -2.8443391 2.8753455 3.2675571 3.515828 5.3319197 7.176649 11.472955 4.599746 5.708929 9.487117 -1.7102906 3.4920835 7.5770774 0.8629912 -1.1297548 -9.047653 -8.974199 6.3595285 0.95255935 0.642518 -4.599953 2.5661705 6.4143763 8.305727 -6.733796 -8.482677 -0.85269475 0.08019754 -12.147931 -1.9837599 3.713759 2.034516 8.9484215 -1.0309335 1.5309956 4.8570547 -6.6349316 3.0164764 4.874045 4.488999 -0.4951614 -4.1328826 -15.651572 -7.083592 0.8711409 -8.935924 4.1444893 -10.600827 -3.937908 -0.5862653 9.999874 -5.006469 -7.1399593 1.5842632 2.7548065 -3.0186472 0.91390544 -0.12143266 11.81967 6.993829 -3.7456357 4.4930205 -1.6940953 -12.23542 2.761149 -8.010502 1.3975382 -6.756963 -7.8554187 3.6160781 -1.3865657 6.8661823 -4.981257 1.1293362 -0.745301 -5.1142197 16.152323 8.66255 -1.6640226 -4.4845943 3.051101 -5.377093 -9.112379 -15.7495165 -4.098438 -0.40083605 0.72663444 -1.0333097 -7.6011944 -15.554707 0.80773425 13.272396 5.634276 7.6978564 -3.856128 17.095373 5.7424273 -7.544638 -17.25179 1.4919903 -4.438799 3.0470707 8.947285	20-epi-bryonolic acid is a pentacyclic triterpenoid of D:C-friedooleanane-type triterpenoids isolated from the stems of Lagenaria siceraria and roots of Coriaria intermedia and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
56927936	-0.91883206 5.710004 -4.0236325 -0.33234075 2.9905329 -1.6034572 -10.490447 -1.0317742 -3.729276 3.8365488 4.456367 -3.1555953 0.5346037 10.49553 0.024528682 -0.4140984 5.934336 -0.35902002 -11.395449 5.1932373 -5.4068923 0.49819446 0.9329472 -5.379422 -4.4091635 0.10038011 -0.7789277 5.4503508 0.37515277 -3.493708 -1.7744132 3.354981 3.5502532 7.197867 1.4165804 2.2077942 5.6610403 1.4652889 0.2041971 -3.1926677 -2.0038612 -0.8101623 0.0015316904 -1.0154539 -5.4230294 -3.019088 8.377478 -6.0125537 0.6144136 -2.1002328 5.0753107 2.973714 5.177705 1.9009587 -3.0736306 2.0876462 1.1378478 -5.6752896 -4.1962166 -4.2653437 0.17115456 -1.9169106 1.5871075 3.7021716 -1.1967025 1.2398705 0.32547367 1.1970078 -1.6105405 3.7776327 -1.1650579 5.0793705 -2.9397292 -1.2196589 -5.516312 -0.945187 -2.9856539 1.5609412 8.736997 2.9958386 4.7572002 -1.0123713 0.45411354 3.449255 -0.45070466 -1.347696 2.7776673 -0.41213238 8.446231 0.09924157 -8.526287 -9.480641 0.56171215 0.77757716 0.42028394 1.6385189 3.0852396 -0.7441938 -3.0853894 3.8024895 2.758926 -3.418493 0.30276206 -1.0999149 -0.98677284 3.451113 1.3868848 2.5611084 0.05308959 4.7013226 -3.9948735 -2.310653 -3.3370109 -5.4023447 -0.47984135 -3.6457188 -1.5649712 2.341889 0.8057029 4.1086683 5.3309236 -6.528642 -4.4958496 -1.5320894 4.5526123 -5.4026446 10.039368 3.6524234 0.6834046 4.7497067 4.4908266 -3.844253 -9.469437 5.0117965 7.2196097 2.945508 -1.6346158 -5.032423 0.34195974 4.6999903 -2.1307209 2.454804 4.076126 6.2916136 7.621804 -8.8449135 -5.064892 5.257947 -9.417388 2.245284 3.8379023 -6.1958156 -5.413915 5.162468 -2.3523076 -3.3893197 1.4449383 4.12359 -0.57699907 -5.443818 1.603886 0.072883256 -4.7905517 -0.22090578 -0.54071426 -4.6014557 9.784813 2.4035995 0.7045667 -4.496607 -4.339247 -2.3112197 9.754864 -2.6708717 7.080031 -6.788087 6.8102293 -1.3644968 -4.0971932 1.5686325 8.338155 0.70280856 0.38160783 -4.966971 7.0435896 -0.018178847 -8.549673 2.3365846 1.4076233 0.9370707 13.460506 0.3977938 -1.1074643 -6.9824443 -2.4320326 -3.3754952 -0.67926013 -3.0938857 0.03738998 0.66520935 5.3241644 -4.7021046 2.0917592 0.94468176 -1.631809 2.4378676 -3.1160185 -4.0184073 7.0512123 1.2724686 -1.8037397 8.912701 3.23249 6.4235234 7.641456 6.1948996 -2.9788985 7.1591773 -4.555791 -1.1830835 4.801232 -8.508946 -4.4152393 -6.5173693 -6.501713 -0.054582182 5.307422 -4.5690446 3.5239272 -2.611901 2.6068666 11.901266 2.1375246 -3.343893 -0.36228454 4.3306637 -4.3160744 2.6639843 3.8889549 -0.98470104 2.6150472 -4.9761243 -1.5532888 3.247178 -0.17899492 0.2058277 7.9894214 1.5400085 -5.1732454 2.2375257 1.2675554 7.449061 9.311898 -1.3998729 -7.0402303 0.7755378 4.6867905 -6.738331 1.9284816 -6.0616903 -2.2044227 -0.20328084 -7.057356 0.695714 -3.6775157 -2.8317893 2.5940351 2.0362005 2.5766635 3.5912786 3.9199288 -0.5874426 5.788312 9.349398 13.118479 -6.732962 3.9302678 5.6466393 -1.8145653 -3.2582116 -8.101852 -4.824917 -9.043016 5.7494 3.3913686 -0.5880948 0.730682 -4.568571 0.17598698 0.91256404 5.74022 4.9886117 5.391683 -2.9466357 2.8008378 -7.075975 0.07351656 9.661477 2.5906186 1.8700976	5-(methylsulfanyl)-2-(thiophen-2-yl)-3-(trifluoromethyl)pyridine-4-carbonitrile is a nitrile that pyridine which is substituted by 2-thienyl, trifluoromethyl, cyano and methylthio groups at positions 2, 3, 4 and 5 respectively. It is a member of pyridines, a member of thiophenes, a nitrile, an organofluorine compound and an aryl sulfide.
91820489	2.3485348 2.501224 0.51052547 -1.2859826 -2.3038359 -5.4881835 -2.7104821 1.1958133 -0.75631577 4.8849134 0.46236065 -2.4499712 -0.20334491 0.26220235 0.69256854 -1.2804226 1.7247592 -0.7017863 -3.7475696 2.898374 -3.972497 -5.5885167 -3.7721722 -2.9005425 -2.6142077 2.316144 1.8623457 4.8490906 -0.7026499 -3.7655156 -1.9387128 -1.7585243 0.6055376 2.9987078 3.9315374 1.2883061 -0.5280589 3.349741 0.6264049 4.6619434 -3.5852623 0.8339071 4.09439 0.4355143 -1.177204 0.11641977 0.8330977 -0.709312 -2.1746275 2.4887 4.8743443 -0.31855458 3.0250742 0.301974 3.0831518 1.7459359 0.81515956 -0.17474943 -0.8950116 -0.2870333 3.0610628 -3.1639738 -0.84801 2.251177 -2.3399398 0.9636657 0.8634807 2.7938483 1.2228744 -1.8039232 0.64301157 3.8526957 -3.870863 -1.0559012 0.10344728 -2.8996558 -1.6262124 1.8436145 -0.17024018 2.0932286 -2.3644607 -3.8041198 0.034888968 2.067884 2.7535746 -3.501087 1.5178068 0.27326572 2.007946 -1.2788 1.159347 0.25807047 0.53445 2.1041036 -1.4361782 1.2127829 -0.05884298 -1.4640558 -3.1666112 -2.4794517 0.90928847 -2.2691116 -4.9141865 -1.732248 2.5587204 -0.8276979 -1.2163428 -2.5972435 -1.3943111 3.1498642 -0.8441595 -1.0454586 -0.94215846 0.6082872 3.714108 -1.6905686 1.8270384 0.8250493 3.2997146 1.8713243 1.8035398 -1.471301 -2.8026767 -1.7805711 1.9611855 -4.4123526 5.9457836 3.1592426 -1.8059565 2.5677655 3.5616775 2.1048863 -4.5181265 3.0481744 4.5596027 1.6931412 1.8299621 1.110682 4.416183 2.6049504 0.13969904 -0.91325575 -0.5962792 3.1644533 4.3422594 -3.0659833 -1.2005217 3.3858545 -1.00178 1.5220855 0.9956983 -0.43568742 -4.25988 -1.1269122 0.7561166 0.6960488 5.6919465 2.0853496 3.7447612 -1.5817231 -6.0678144 1.157984 -2.132067 -2.895076 -0.79134554 -4.2936807 5.907558 2.246357 -4.350708 -0.23961316 -1.1107824 2.0304933 2.232739 0.3841159 1.0064976 -0.63461304 0.992753 3.746152 -0.0142704565 -0.737549 2.3414607 0.85826534 -3.3646202 -0.08050069 2.2246635 -1.9572881 -3.4650755 0.28442615 0.6771158 1.5758343 4.5291452 3.114699 1.4877951 -0.7447245 -2.3139975 1.7438982 3.3067896 1.2783558 0.6488488 0.92608035 -1.6960738 -2.0989568 1.8247097 4.2022157 0.46263444 0.46222812 3.007503 -0.544045 1.9453926 3.645212 0.7326688 0.76439846 0.29582483 -1.1240358 2.4918618 0.048447404 -3.3018816 -2.7024362 0.8925017 -2.2005405 2.0436542 -0.49319798 -2.6032739 1.6115044 -2.8691123 -1.7920839 -1.3555666 0.21274242 -2.087961 0.5994219 1.0566225 0.9142363 -0.3775012 -1.4337677 0.42469326 0.72745013 4.0018735 -1.224214 -1.5832937 -2.1359699 -0.87921035 -0.9154001 -2.4915214 0.94110835 -0.44814324 -3.1912675 -1.0248237 1.016873 -3.441594 -2.4453287 3.6251879 1.8588071 -1.9003618 1.9343802 1.187208 2.7148054 3.6231322 -3.2382514 -0.06802993 -1.0950656 -2.2455697 -2.2277193 -1.4101946 -0.97291887 -2.9102402 -0.63060653 1.0112315 -1.3134679 2.2030659 -0.18215258 -1.5621767 1.7510816 0.42354542 1.4693583 3.5084977 -1.2080775 -0.13612615 -2.2805452 -1.8940587 -1.4410998 -2.1053572 -0.21599215 0.51639843 -1.0393924 0.9238208 -2.4243019 -1.8233902 -0.2905 1.3138484 0.5548975 2.344878 -0.9464912 4.646399 -1.2350906 -0.689227 -5.061223 1.9139348 -1.3874242 1.6776266 2.8162498	3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
6571639	-7.030087 6.311483 -5.240967 3.5363903 2.7242923 -7.23631 -5.803198 1.7567123 -3.854931 1.5754325 0.2376355 -6.719036 2.6313257 8.375438 3.6164784 -0.5628665 2.8044446 5.8562956 -10.344803 4.4511447 -5.886324 -2.787262 -0.4919748 -7.9724665 -1.3477479 1.0172172 -1.4266379 8.213153 -4.963799 -4.102511 -4.789876 -3.3214297 5.394479 1.4629805 1.3833044 4.1186423 0.9738927 1.0133625 -3.6180274 1.6471429 1.3321079 1.3952274 -0.28465912 -3.7873392 -4.6617107 -5.654363 7.246866 2.3030791 1.6605675 4.097364 4.063228 -0.7598329 4.4894805 4.2346916 -3.4036138 -5.362972 -3.1382737 -6.3840246 -5.382513 -0.5811251 -5.0791006 4.0603995 -0.39971036 2.3039792 -2.7066863 1.57555 -1.8163552 3.2693467 0.17707819 -0.031567045 -1.6406529 6.481479 -3.07861 -3.2460806 0.7817243 -1.8551915 -7.1206856 8.275161 7.254281 10.997886 6.2802777 -3.4033723 3.6843534 4.5745773 -5.2887483 1.7350821 6.889168 -3.67527 7.6392746 -3.432007 -0.74373823 -4.918187 -0.2769333 1.1023693 -1.4943044 3.672492 -1.6687583 0.69044423 -9.674511 -2.5272589 -6.5132184 -3.4963892 -9.955019 -4.234412 11.506814 -0.29945916 6.096544 -7.803855 0.7842366 7.4173107 -0.9497483 -9.954902 -8.6107435 -2.328814 10.568422 -6.4905977 8.736181 0.66689754 3.4150593 10.191177 2.9609785 -2.0104895 -11.239887 -2.0238063 12.849249 -10.597494 9.042125 4.928948 3.3256683 8.296384 12.076697 -5.796899 -9.292682 4.7677307 12.317283 4.715008 -0.5739249 -9.429128 2.6785293 11.827759 -5.1057305 -1.7556225 0.9955481 9.3608055 14.128587 -4.305289 -0.43630445 1.5649734 -10.153609 2.973367 9.341337 -2.148775 -21.009413 0.37490422 -1.0893829 -2.5596294 10.235413 -1.3506289 3.889682 -12.334744 -1.241361 3.666407 -9.021405 -6.114763 6.407388 -6.485379 9.8025 5.531289 -3.1864953 -6.684334 -5.2176085 0.9381821 8.709669 -4.9259677 4.402143 -7.0863056 2.0316896 3.8670368 -5.611554 0.02093646 10.421677 -2.1628642 -3.6863759 -5.4096284 9.366656 -5.933915 -7.1440277 7.502011 0.9547048 -2.3281906 12.596941 -0.025145654 0.4164704 -2.747041 -8.067645 2.6595602 4.8459234 0.3502458 -2.9560592 -2.7591221 1.6300391 -15.71676 6.4146466 3.2167494 0.076334886 2.8483508 1.9286358 -4.3017325 5.482232 4.01425 0.65852 10.893637 4.1124735 -1.439641 10.497197 2.0955224 -2.9369268 3.2182379 -4.496051 -4.9939184 4.892305 -12.444308 -6.3593 -4.7141013 -13.03164 -1.9012706 6.0625944 -5.976551 2.5932307 -5.659692 0.019954799 7.756969 4.437684 -1.2665749 -3.2614632 -2.312625 1.530685 0.18013048 3.419562 0.5344664 4.196176 -8.746638 -5.794722 -0.055273622 -0.4405613 -6.173896 3.1365013 0.7297056 -1.9060563 6.1473293 7.133088 7.331923 -0.1527214 -0.11315075 -9.468843 2.769819 6.822425 -11.230187 1.2032812 -7.1114573 -2.4247055 -5.6186595 -11.826849 2.8208406 -10.835091 -0.9160081 -0.53899735 2.1314826 1.7645525 4.00233 2.840189 -3.462927 -1.2258252 13.135646 12.065421 -6.889571 6.878151 5.7619805 -2.1555138 -6.8809566 -10.697473 -10.807847 -10.392085 7.743005 6.6057673 -8.343718 3.189993 0.877089 10.438844 -2.4942908 0.87904876 -0.5807201 11.026436 -2.7095919 2.8182993 -1.589997 4.468781 -0.41580993 0.6904259 4.5019827	Fellutanine is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.
348458	-0.12891746 2.1379986 -0.79712385 -3.158932 0.49782366 -3.5364141 -0.8147755 2.0470734 -2.7598653 1.3006907 2.2799363 -4.461842 0.010515094 -1.6478434 -0.9658185 -2.612897 0.23838621 -1.2341993 -4.6456165 1.7392179 -2.9124615 -3.0118825 -0.7870284 -3.0067997 -1.072444 1.0972962 1.713835 2.1959648 -1.8356245 -3.8004124 0.20258749 -2.061982 -0.21312189 4.001938 1.7731098 2.1368475 -1.742108 2.5455232 1.268741 3.875509 -2.209679 0.39353332 -1.2428299 -0.8536631 -4.3529534 -0.1928564 -0.18831575 1.2508996 -0.7583462 3.9798954 1.8945439 1.4686148 0.47567025 2.0637422 1.7293234 0.108099185 1.5459067 0.23948199 -0.8767009 -1.7894667 0.79202706 -1.9800483 2.9406343 1.941687 -2.4690018 1.9533061 2.8377206 1.5858731 0.015991628 1.0076234 1.228775 1.5843747 -3.8885317 0.16416457 -1.413498 -0.47366 -1.5818763 0.12375103 0.7165746 3.308168 -3.394576 -2.0697935 -2.5689154 3.6565785 2.6303558 -2.3701258 -0.8982358 1.5867223 2.6045094 0.6376462 -0.9745899 0.7837464 -0.84978396 2.462068 -0.6019387 1.1893486 0.31878692 -0.81802076 -1.257962 0.68347985 1.3247532 0.034046546 -2.4753346 -1.5417825 -0.4525265 -1.2196904 -0.86258775 0.10095109 -0.8040247 2.2904131 -2.665848 -1.5810506 -2.8920107 0.3641619 1.1539657 -1.3527117 1.9998502 2.7837634 0.7581245 2.950048 1.2284067 -0.23633954 -1.9065471 -0.6108943 0.94986206 -2.4345882 4.841304 4.314422 -0.7496449 1.1086284 4.4114575 0.25059077 -3.059351 3.8897169 2.4566672 -0.91419464 -1.2111272 0.4317399 6.6146145 0.72111744 -1.0711313 -1.9333358 -0.3425525 2.3319201 4.1731644 -4.2827406 -1.4359157 3.0483105 -3.0717013 0.65854764 0.7689137 0.0880163 -2.8271096 0.77824354 -0.11977591 0.17810373 4.1005316 2.1709998 3.558725 -1.7792175 -4.589904 -0.09856153 -1.5509851 -3.1417398 1.5800449 -2.9173434 4.8848057 2.757493 -2.4279118 -0.010575481 -1.0507735 2.692728 1.9651163 0.9991229 -0.15305358 -1.1521692 5.1695185 4.3541555 -3.8671322 -5.1617765 2.2403007 -1.4693023 -2.9565377 1.1403929 2.6535068 1.4919276 -1.724891 0.34707224 2.3501813 2.5647 4.1916795 3.3584511 1.074898 -1.293092 -1.627274 0.7460508 1.8148425 1.4486307 1.4824264 -0.74722224 -2.8390088 -1.8079635 0.39050913 2.5601256 -1.3972491 -1.0146369 1.8830173 1.5799502 2.0868325 2.421807 0.017285168 0.8081653 1.082274 -0.8090084 2.363379 0.84774846 -3.0352921 -0.8581779 1.6993214 0.22591023 0.16556937 1.3984485 -3.0126317 2.0660787 -4.794532 1.018616 -1.4008138 0.23130676 -2.9946373 2.0229397 -0.20115842 0.92024696 -3.5829387 -1.2983531 1.1148102 2.2177005 3.218204 -0.54536223 -0.37338626 -0.28764915 1.3479004 1.449237 -0.06646195 -0.29694062 0.45457935 -2.1708305 0.72737634 -0.21039695 -1.7268203 0.88039017 3.7819972 1.2452334 -1.1316415 1.978321 -1.2365159 0.77081215 3.2899818 -1.816295 0.8435463 -1.4436412 1.0835006 -2.831043 -0.64901555 -0.54842293 1.1866736 1.1726482 1.9788543 1.3321859 3.290926 -0.98212016 -1.463482 -0.08674601 1.9646504 2.0017707 2.6070633 -0.61759037 -0.80784184 -0.61492 0.0061435997 -0.9233437 -2.4322152 -0.62740606 0.8210786 0.5581282 3.0856538 -0.39305124 1.1695528 0.095246494 1.332478 -1.7070272 4.635375 -1.4149041 2.0220954 -2.2092493 -0.6647358 -3.6821792 0.5033141 0.31334513 1.6552912 2.3489013	N-ethylasparagine is a dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. It is a dicarboxylic acid monoamide, a secondary amino compound, a non-proteinogenic alpha-amino acid and an asparagine derivative. It derives from an asparagine.
92470518	-2.7927659 2.7103279 -1.5811698 -2.9388793 -1.7965319 -7.77626 -6.819634 0.9196227 -1.3061583 3.6043053 8.843823 -8.502625 2.1697192 12.118427 7.67828 -0.98574764 5.55151 0.6562904 -12.505374 2.8414462 -0.44296038 -6.8950825 -2.6531131 -5.985734 -0.95272326 -0.6697823 -1.0935197 12.017767 -1.7892103 -3.1755118 2.4277127 -3.4194446 4.5380363 3.6153774 2.1923516 3.1830263 0.52575254 4.0272384 -0.6136579 -4.3859587 -2.0682049 2.7651298 2.9397457 -8.131568 2.448325 -5.8456187 6.684149 -4.4677935 0.936524 6.2730904 7.0219626 -4.4242845 5.8317924 4.9704595 0.67512786 3.7881923 -7.5038285 -1.7911962 -3.7301178 -2.2222419 -0.0962607 -3.0096626 -4.39768 7.9925313 -1.7065327 -2.315975 2.9235108 0.88953185 0.5239624 2.7587612 1.8175132 -0.4463749 -2.0246572 1.752245 0.00077236444 -1.7423582 -7.945682 11.756067 8.476288 4.5511966 0.562101 -2.5678177 0.14768492 1.9564801 1.5697329 -2.9600048 0.40669152 -6.135484 11.267952 -3.066052 -0.8874457 -3.9089632 0.02503477 -0.7394708 0.69676054 2.4656553 2.4855232 2.440211 -3.992026 -1.3329029 0.6357351 -8.839346 -9.23557 -2.7893069 4.9398756 4.124261 0.07334776 -6.9939446 3.0936987 1.9033877 -3.4821806 -1.0365646 -3.785259 -2.8361351 8.423995 -5.1654997 0.7837928 -0.006617546 3.635818 8.655259 3.5592034 1.2433183 -0.98513556 0.9330426 8.412322 -11.721763 6.3282022 6.930992 -3.3140864 4.602544 2.0785792 1.2112164 -10.836142 2.0727658 12.348125 6.63614 -1.1274594 -1.2191813 7.668758 9.519828 -4.7084675 -0.9982139 -1.5906177 3.8268096 7.7504473 -11.846369 -2.9428053 -0.6080499 -9.468591 1.6595347 4.1776447 -2.3478806 -15.2496195 4.3197365 -0.06676225 2.3856006 6.482992 1.7424682 3.2914617 -8.625168 -5.9325504 0.28012338 -1.9132385 -5.508689 5.72876 -1.4458315 10.196064 6.4331613 -4.986084 -4.976711 1.0664335 5.475489 5.8399734 -1.7023289 -0.7914969 -2.3289046 5.1652794 5.0752897 -5.154246 2.7391357 1.635895 -0.41925174 -10.747966 -3.8013036 5.8152843 -1.1047941 -6.7061296 2.9253874 -0.17929968 1.4324113 4.1209607 -0.47511378 1.2055289 0.14374103 -2.9453602 -0.89650005 6.4769564 -3.1240497 0.7171379 1.4934304 4.2578998 -6.167085 3.07382 4.6981645 1.1938727 -0.35209775 -0.29860637 -3.3540826 4.3931828 2.9665318 -1.9402452 4.9530425 0.54844505 -6.364291 4.991681 1.8391591 1.0321205 2.766077 0.006706683 -1.5549029 5.116737 -6.8521824 -6.9605055 -0.6197078 -6.2832613 -1.7342566 3.9582794 -2.0376472 2.2860324 -2.1116636 4.2612176 7.491206 3.3075817 -3.262805 -1.0178522 0.82218415 -2.7809465 1.0051379 -3.0557578 -5.287422 0.054969743 -5.064673 -6.280945 0.2387814 -0.3716885 -1.9129629 2.6895192 0.22361958 -4.9589577 0.60876024 2.2284229 6.762359 3.5248954 2.2734463 -3.3981676 -1.05453 3.031038 -5.389106 -0.43755326 -5.735321 -3.405614 -7.3219395 -5.5548677 3.486876 -8.388686 0.8732954 -0.45509318 2.068198 1.465993 3.7579732 1.6088946 -5.661643 0.021026952 11.353163 9.468146 -3.3244154 2.8752759 7.919663 0.8214472 -0.6764745 -13.872129 -3.7840948 -7.754809 7.6602445 6.473333 -5.7207236 0.9234004 -0.56306934 10.637099 2.5131693 2.9038897 1.4678031 10.49561 -0.6811779 1.3456066 -6.8781033 2.1911697 -2.811946 3.033571 7.116858	Glyceollin IV is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
52922697	8.022063 13.966502 5.306912 -13.260993 4.6315746 -11.760916 -8.491235 9.153611 -12.859023 11.213855 20.569244 -14.423896 7.085619 1.1911963 0.22421451 -9.912222 2.3227391 13.359682 -25.253977 1.8085444 -7.223623 -7.6479664 0.13053003 -21.907234 -11.25838 14.077162 0.36247864 23.858315 -12.678351 -15.113492 0.35172904 -11.918699 -6.090103 10.677871 22.353687 14.571094 -5.922805 28.82787 -2.4208074 12.630271 -2.8264177 -17.743286 -5.1566343 -7.8183575 -22.537893 4.2169766 0.42534974 4.1980314 -3.2820277 8.3228855 19.342903 7.0136976 16.192123 9.504272 11.744097 -16.44649 0.22948624 -1.8737706 -2.2145338 -10.060258 -0.9109522 -22.175747 2.1963453 26.6371 9.335495 3.9173117 2.4256823 -4.2434444 12.622478 -11.712666 2.5668902 -1.2966776 -12.317191 10.814108 -2.8769698 5.9343996 -9.791312 15.489314 6.772257 7.0706244 -11.7032175 -0.8032026 1.6903367 16.597857 2.991022 -0.7481842 6.8095593 6.446484 26.75234 -14.819576 2.6538253 10.269123 17.069656 -5.201871 -4.602911 -0.69370866 7.1326933 -0.32859582 11.812323 12.978635 11.827312 8.192115 -9.857844 -1.8563648 -22.168997 9.79075 2.6251843 -3.4338636 10.703443 21.723412 -12.736067 5.7857203 -23.360447 -5.7996492 4.2088304 7.566264 -9.929648 10.27672 13.766805 18.445736 29.319838 3.1933098 -7.3447313 0.7280432 13.610824 -42.927765 22.054884 29.739603 -1.6456776 21.766216 23.625525 -16.429132 -10.66338 9.1388855 17.80882 -4.2072787 9.9281845 4.439631 29.368948 5.9172 -11.995566 2.4220114 2.016423 9.320058 24.889446 -33.71479 -6.539313 25.647766 -20.185066 0.6776463 5.1121273 -0.52884114 -22.164173 4.54559 -9.357673 8.826281 7.557245 23.524311 34.71646 -5.229921 -23.198032 10.955244 -11.496254 -15.048375 20.038698 -0.19878028 10.106015 23.010693 -11.587373 16.268068 11.641669 21.251476 -1.4349489 5.7086773 -3.7327683 0.12986018 33.08175 9.1082735 -20.152313 -21.576443 2.2678554 5.6253433 -10.91485 -2.9971428 15.861579 8.378274 -8.039963 1.6677461 9.16706 16.041126 7.1571255 30.178394 -1.7391286 -3.9297996 1.7498647 4.5877237 7.186618 13.078377 9.4571 5.402803 -12.40272 -0.71047014 7.0700893 4.650505 8.498034 -10.540184 1.7535946 -3.7328718 4.6672297 2.148435 -11.201449 -0.030032493 10.481277 -19.533484 0.24262118 -2.7498646 -6.3251843 -4.8355474 21.655455 -7.308002 -8.251436 16.894707 -13.403846 8.669672 -37.395763 4.1920815 -14.565677 -1.4305925 -9.602978 12.356619 8.6123705 7.4109745 -8.068493 -13.6222515 6.116011 1.615667 26.16142 -4.0209584 -14.590293 -5.014391 -3.0869591 -2.7508926 7.1519337 -7.73505 5.708892 7.741491 0.6650713 -1.5290004 -6.6541924 20.736917 13.106907 2.4742758 -0.13432887 2.239684 5.930632 -6.9470677 15.626087 -13.853851 -15.28901 -11.005274 8.651029 -11.919066 -3.782931 -11.42945 15.273904 1.0792842 5.6662445 -11.462987 16.896997 -7.5107603 -11.824079 -5.1583333 5.5530214 4.321739 3.6985755 27.869854 -5.6322603 -8.126812 16.161264 -9.744637 -9.308941 1.7661126 -10.412518 -1.1301614 17.830065 11.837796 6.197181 -9.162116 13.02623 11.859592 17.129238 6.7520914 13.212604 -4.1192365 12.641482 -11.359872 4.5896993 4.9254627 6.3515406 10.05589	1-oleoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are specified as oleoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from an all-cis-icosa-8,11,14-trienoic acid and an oleic acid.
18377880	-0.23784634 1.1851647 0.2701368 -2.321237 -3.151073 -3.5226188 -0.08321826 0.09744457 -0.96257216 0.15094787 1.9880439 -3.0038533 0.10152457 0.13296634 -1.0697143 -1.2454865 -1.8809602 -1.329512 -3.0701685 1.0158437 -3.6111078 -3.0101085 -1.7011082 -2.3012822 -2.1724796 0.35084426 1.1105031 2.0738783 -0.5546344 -2.0470963 0.3204803 -2.8289561 -1.010578 2.2498987 2.7488453 1.8471733 -0.7388006 0.8513743 -0.76030934 3.378372 -0.9277803 -0.4907487 -0.821111 -0.8403312 -1.6577638 0.011595577 0.9394407 0.38933432 -0.7782146 1.9930403 3.690355 0.47866207 0.4138872 1.7014276 1.3558166 0.7045543 2.3059433 0.4911914 -0.7070782 -1.1596341 -0.29101342 -2.3236654 1.1899711 2.3424754 -1.3749472 0.89604914 2.880713 1.3346211 -0.27183676 -0.22176704 0.42409167 3.1361017 -2.749787 -1.8791686 -1.724829 -0.8909215 -2.417831 0.28821006 -0.015429378 2.4748757 -1.7352637 -0.788496 -0.85888445 1.5423439 1.2905235 -2.375034 -0.22984993 1.1356959 2.266822 0.3341758 -1.5088098 -1.0848477 -0.9326026 0.8449414 -1.3143449 2.5515676 0.43108624 1.0096157 -2.105973 0.17837031 1.495275 -1.2783232 -1.239185 -1.1773127 -0.06331448 -1.2542288 -2.1411452 0.23565306 -0.85289484 0.49364358 -0.45522854 -2.9813297 -2.0913842 0.013740994 1.3865782 -0.24051875 0.449775 1.1177489 1.174294 1.4597389 0.827816 0.10201896 -1.3287984 0.17727628 0.055406205 -2.0147474 3.261742 3.1281343 -0.72654265 -0.5421213 2.8493319 0.07301882 -2.8763971 0.6144593 1.8726993 -0.08273086 -0.25968927 0.34751052 4.0335 -0.18541881 -0.85122764 -0.5050033 -1.257791 2.1700993 2.3651617 -3.508566 -0.049038127 0.66868114 0.10091836 -0.42428568 -1.0129851 -0.4491762 -3.7621899 1.1751865 1.3793231 -1.0475725 1.5047696 0.90594023 1.0711308 -1.421467 -1.7313114 1.0567437 0.45253727 -2.7116842 0.21063948 -1.8611541 2.6855447 1.3651662 -1.3047149 0.28882948 -1.1632864 2.999552 0.16047278 0.72326183 -1.2412182 -1.3222233 2.0784001 3.1030304 -1.4367081 -3.999341 1.3396554 0.09621174 -2.1640635 1.2215765 0.8780532 -0.23567584 -1.5056934 1.5338943 1.1667879 2.3306594 1.7901242 2.809572 0.7076639 -1.547785 -0.22060794 -0.59057057 1.8876785 1.1689941 0.18840823 -0.5293739 -0.8348418 0.97706443 0.876467 2.4701767 -0.5902816 -0.5290519 1.6922137 0.1477012 1.7215643 0.7078006 1.2019125 -1.5121322 -0.7499053 0.73587847 0.54617965 1.514303 -1.5302188 -0.084093764 0.6294772 0.51309866 -0.19289589 -0.2686573 -1.0418113 0.84648556 -3.109946 -0.35827497 -0.3224622 1.0985672 -2.191513 1.7873149 0.49781945 2.3213835 -1.6086243 -0.8065042 2.7024646 -1.0319865 0.6731437 -1.0103652 -0.51241755 -0.71947277 -0.4330765 1.2532322 0.2736733 -0.61256135 1.8452152 -0.7322302 -0.9349142 0.22406037 -1.6996868 -0.6000742 2.3161235 0.8883356 -0.574176 1.9123911 -0.6814412 -0.2222342 1.2626384 -0.4305828 0.5683946 0.7930853 0.7009138 -1.0854061 -0.6030822 0.6977092 -0.17487508 1.7143123 1.2490698 0.47648564 2.2243385 -1.3974754 0.6786407 -0.9107132 0.09370254 1.520016 2.853682 0.12066287 1.9120749 0.104315445 -1.050617 -0.8944665 -1.6948769 0.563252 -0.8762568 1.4890199 2.7186944 -0.238793 -1.1006821 0.8138871 1.447598 0.15934595 4.186994 0.58824694 2.2939782 -3.5381608 -1.8278781 -3.4478037 -2.1516109 -0.24238294 1.5625244 0.7021629	2-methyl-3-hydroxybutyrate is a hydroxy fatty acid anion that is the conjugate base of 2-methyl-3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-methylbutanoic acid.
9543263	-0.663416 1.2502713 -0.8161702 -1.9477723 -0.39605767 -2.9559073 0.09843168 1.6919789 -1.0015501 0.705682 0.5718491 -1.7987719 0.5998875 -1.5691587 0.019373791 -1.6838008 1.0138078 -0.38589376 -3.085198 2.260233 -1.6572552 -2.6997035 -1.064643 -3.520984 -0.6737615 0.62144274 1.8934473 1.0949271 -1.4474602 -2.9971836 -0.67723083 -0.78981656 1.058063 3.1876132 0.6333769 2.856602 0.011812594 2.9870434 0.78662336 3.506187 -2.498908 0.88958275 0.03605443 -0.06847582 -2.8275082 0.42759052 0.43567893 0.3493597 -0.71940875 1.892927 1.7533643 1.064747 0.7503092 2.454888 1.6214745 0.05307263 1.3286434 0.7649941 0.04817534 -1.454743 0.71973664 -1.3783042 1.6772262 1.537971 -1.9208381 0.9400201 1.5737612 0.44164225 0.4941101 0.5837164 1.6350169 1.8676767 -2.0848436 0.38401812 -1.0031705 -1.0780779 -1.8564355 -0.20938317 0.284343 1.2817584 -1.9378153 -2.7545083 -1.3244175 1.8281891 1.4723535 -1.8528161 -1.7283229 1.6568596 1.1399195 -0.19696888 -0.6723052 0.35803565 0.2710818 2.446189 0.3810597 -0.033295464 0.6313479 -1.6758732 -1.0731637 -0.29816943 0.99770075 -0.11058116 -2.2803383 -1.5328172 -0.32068354 -0.5121001 -1.9705467 -0.19480357 -0.34494993 1.6673278 -1.2103274 -0.5422411 -1.5260587 -0.40907726 0.2867409 -1.3468765 0.5645215 1.7615987 -0.34762785 2.1604967 0.8386712 -0.14827305 -1.2222271 -0.7169141 0.38757345 -1.4034487 2.545542 2.1600273 -1.3528036 1.0673407 1.7252091 0.80162996 -2.0057273 1.3386164 2.6586168 0.09528839 -0.26072937 0.025796615 5.4861164 0.8341313 -0.52384984 -0.89842206 0.3717662 2.0697434 3.1064558 -3.7622437 -1.5325527 1.9706092 -1.6390765 0.7024892 1.12657 -0.77317035 -1.7484877 0.74057513 0.20316564 0.24597374 3.8001804 1.7164798 2.6551042 -0.7386223 -4.1760974 0.13248198 -1.1206913 -1.3162607 0.42315918 -2.6388962 4.3141704 1.5961907 -2.3639777 0.29634684 -0.15335836 0.79060507 1.9630497 0.516107 0.25237027 -0.28954583 3.6537154 3.2021785 -2.143304 -1.8778707 2.0332658 -1.5573186 -2.4494107 1.5199203 2.0134282 1.3624622 -1.4759275 -0.07332376 0.6842421 1.2594936 2.8249462 1.597814 1.0173733 -0.8818921 -1.2393807 0.6826959 2.4913907 1.2649363 0.9373885 -1.0256852 -2.6463425 -0.48740846 0.52546316 2.5571408 -1.6714499 -0.6949768 1.7011501 0.968884 1.3240985 1.8239532 0.5578589 0.9988556 0.10556642 -1.2684611 2.7699325 0.040678047 -2.9846432 -1.3090577 2.01397 0.14699137 -0.2057218 2.317359 -2.2722363 2.2433083 -2.2287917 0.0019567814 -0.522603 2.5043702 -1.9430174 0.6787373 -0.23203878 0.6068859 -2.6445913 -1.0979674 0.22275144 0.78988427 1.4352789 0.21466264 -1.5664454 -0.0021610297 1.0924371 0.19153593 -1.2501091 0.6009695 0.68470716 -2.3060071 0.11164553 -0.40784478 -1.9024997 -0.04472594 3.765393 0.82218564 -0.96578157 0.7722148 -1.0785295 -0.37668237 2.6516247 -1.3337703 0.35634315 -1.1984085 0.54377365 -2.9789157 -0.41856948 -0.33682644 -1.016279 0.25907204 1.6892264 0.47992742 1.4490254 -1.6689794 -0.9656265 1.0849986 2.3180695 2.0822878 1.7949942 -0.27811688 -1.6798402 -0.7503135 -1.2042837 -0.12447139 -2.0641875 0.6379193 1.5787127 -0.25270176 1.5591096 -0.8511711 0.3106329 0.27922228 1.6981279 -1.0434706 3.9699051 -2.2884836 2.4972606 -0.5831917 -0.697099 -2.9852796 0.2043688 -0.368973 2.9713395 1.8467484	N-carboxyglycine is a glycine derivative in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group.
98570	-0.76244354 4.7805405 -3.4912534 -1.0114961 -2.7102787 -7.2631955 -8.996733 -0.6334125 -0.24895574 0.5572241 8.341244 -9.484309 -0.9011042 17.35024 4.9379725 0.77416813 7.701781 2.4947774 -8.977595 8.170862 -2.793359 -2.1353152 -4.3658843 -5.0959835 -1.6362184 -1.0032663 -3.8968406 13.315686 -1.1362381 -1.464416 4.4893117 -2.5667593 5.473821 5.6514497 2.5558064 3.391459 0.8293357 2.6462293 -1.7285484 -5.13217 -2.3931837 3.1681166 1.8403168 -5.942938 4.129107 -7.7887874 8.642094 -8.896093 3.097654 2.8187726 5.677325 -4.895797 4.51922 3.999775 -2.3983507 3.2324445 -6.154585 -2.975859 -5.512195 -1.9296484 -1.3347772 -2.232259 -6.773419 6.5138903 0.6268703 -3.096964 1.4089743 2.2843227 -1.1022506 3.8830156 1.5678521 -0.6699861 1.6633251 -0.95383704 1.3584434 -3.6754894 -8.155115 14.020568 11.461341 7.5479326 -0.46737027 -4.954695 -0.0636642 3.5335023 2.1800888 -4.273933 -0.35710132 -7.946558 16.005695 -7.1439066 -2.7142305 -5.1932025 -1.4975541 -2.1211636 -1.9119109 5.7550697 -1.1607857 0.49699056 -2.701146 0.042330816 0.12840927 -12.356013 -9.112312 -4.093777 4.974973 4.9016933 -1.0271935 -7.7822156 1.3876901 4.055742 -3.31697 -1.840764 -2.6826463 -1.4649194 11.892345 -5.3645635 -0.32634342 0.38095757 5.737128 5.9794726 3.467754 0.9217498 -2.9684792 2.1895094 10.403582 -11.487875 8.945696 7.399602 -4.3494816 5.2975836 2.994917 1.7078029 -12.05052 2.0678563 12.991788 6.652994 2.6189106 -0.1864093 2.83116 9.123434 -4.1256337 -1.0249572 -0.7650467 5.0488443 5.4686413 -5.5656443 -4.260271 1.0493437 -6.72192 1.50252 4.9002404 -3.9019437 -13.646242 2.0386274 -3.1027994 0.78541774 5.631439 -1.2686765 1.3402282 -7.398109 -5.1896043 0.62688094 -5.746366 -4.434984 5.338803 -5.5140944 9.2952795 6.205607 -2.595353 -5.4787107 -0.7854756 1.9987856 6.6461616 -2.2225685 0.8836311 -1.468278 1.4450376 5.708816 -4.927296 4.6112676 4.1992135 0.8163862 -8.2144985 -3.9983096 5.2449603 -2.9963996 -5.0104938 3.9652216 -0.18636051 3.7606866 5.083319 -3.1775565 3.094894 -0.41356814 -5.7493396 -0.78252167 4.72676 -3.8582468 0.13390274 0.630562 6.930466 -5.812995 3.4333916 2.5404649 3.6946325 3.2552438 -0.30923188 -2.6761262 3.0188622 3.81471 -0.7802452 4.2684193 1.5090392 -1.3693961 6.1033773 2.662946 2.54133 1.435634 -5.241984 -0.13453314 8.138839 -10.574984 -6.1845927 -4.023735 -5.7321987 -4.8108826 6.9117465 -5.0287533 0.75006634 -4.6709228 4.044245 6.0192175 4.9853363 -2.6064239 0.838526 2.3125565 -3.6390316 2.6398542 -1.4684554 -2.5573843 -1.0947292 -11.152138 -8.93795 0.51287234 -1.3232944 -3.433648 5.749864 2.3656049 -5.259699 -1.3946438 2.9066825 8.0535145 8.627179 0.25887817 -5.3976855 -0.931382 4.713602 -6.0659313 0.80334526 -7.827575 -3.4976099 -5.079726 -6.0019226 4.677147 -10.630399 -1.5972791 -4.0977597 1.3397702 1.3300571 6.021579 2.1155727 -5.3385677 1.0854019 11.574401 11.555048 -6.454746 3.3448029 4.5935397 -3.2878225 -4.0470953 -15.936701 -5.814785 -10.210749 8.763505 5.182955 -7.1156936 2.177167 -0.65904474 7.2508674 -0.20765665 0.8180704 0.8616633 11.08344 -4.1597805 2.7822583 -7.842257 0.0032248423 -3.2424076 1.3660702 8.285404	Allocryptopine is a dibenzazecine alkaloid, an organic heterotetracyclic compound, a tertiary amino compound, a cyclic ketone, a cyclic acetal and an aromatic ether.
92128	6.885408 5.0702457 -3.2565722 -4.070283 -4.7057147 -5.442032 -4.646711 -0.40328848 0.47116405 8.171367 6.7828016 -9.435555 -1.7773288 10.634508 -0.07798746 0.2670146 8.555141 -2.8768759 -8.2354965 5.631345 -9.697533 -7.3552427 -9.376755 -2.8998046 -9.621797 2.9021752 1.4181073 18.30674 -1.8084989 -6.08044 2.424027 1.9947925 -3.0294318 7.307356 12.687596 0.439727 -2.7193818 4.1952157 -7.389526 1.3432864 -4.4370003 -0.12679487 10.40736 -1.2973145 -4.0553393 -3.7960188 4.14083 -1.7102399 -1.5131577 6.023487 5.7522206 -3.3052092 4.9639583 -0.47885287 1.6674185 5.5386314 2.6353028 5.495412 -1.5241632 -1.0420971 4.215237 -9.267935 -1.519022 12.257161 -3.1655645 -1.6190529 3.8045692 5.277682 3.1364863 -4.4995003 -5.963314 3.2688398 -6.064443 -1.3633467 4.3803287 -6.004645 -2.4485137 10.567777 5.309924 5.3878493 -4.1421585 -0.44125077 -1.5182588 9.371247 3.2955575 -8.539535 5.129685 -4.574405 15.675061 -7.115872 4.368011 -1.9668946 -3.4638329 1.3564066 -3.8045127 6.9910946 -3.2099333 1.9483442 -3.8761432 0.32492006 0.8696579 -8.703125 -9.088702 1.2313806 5.1041346 5.219248 -9.255624 -6.977716 -7.0483246 9.840398 -9.592899 1.4699978 3.3492355 -0.09734054 5.966699 -6.0745873 -0.4616595 0.081505656 6.20106 10.0125885 4.334867 5.0079474 -4.090671 -1.8368547 6.536919 -12.329788 11.332721 6.427992 -4.80394 8.078989 7.7199526 -0.3409236 -10.475936 1.5465972 7.3296294 0.7673155 6.624141 6.212664 10.011373 6.3500886 -7.811567 0.68025917 0.4119154 6.5690155 -0.6149775 -6.21422 -6.6863327 6.195904 -5.148655 -0.29624003 -5.2151537 -3.3746052 -7.680059 4.1688 4.9269576 -4.5669584 4.4752893 4.511586 6.5114374 -3.3016682 -7.104399 2.3217487 -7.7497315 -6.537918 -11.733769 -3.1990123 7.929792 2.513644 -4.143247 -2.7301486 -2.9304683 5.1842747 0.38106236 2.215741 -4.3438735 -4.921558 0.0989695 10.212106 -5.729592 -1.3119708 -1.022526 7.3066773 -6.1891413 0.5802304 6.978544 1.8066071 -0.66678673 0.83146715 4.1234703 6.526652 7.0710196 9.137966 4.8136477 -8.404327 2.1850245 1.7927691 6.381892 2.1714363 3.470703 4.0840163 3.807982 1.573707 6.856615 8.40418 5.1829824 5.5441933 3.7741418 -0.712917 1.9542466 5.510089 -0.29005358 -3.8248286 -5.898911 -6.7180667 1.0142817 3.040038 1.2246192 -4.789493 -1.3368689 0.7176184 4.524757 -6.364107 -4.7982035 0.51644176 -1.9743131 -6.5320783 -4.316284 0.7986841 -3.2092042 7.8105707 -0.38918605 -1.2733876 3.446177 -1.34867 4.091333 2.9909701 4.710482 1.0658659 0.53312886 -7.8707805 -7.4001923 -1.8078907 -2.981585 1.7745583 -5.1602516 0.45735985 -0.94337153 5.2163672 -3.373542 -5.056175 4.3033214 0.7593926 -1.3059939 4.3328543 -1.3148029 7.0616975 6.7000074 -3.7041936 0.14943302 3.229076 -5.5048003 2.064882 -5.8002553 1.0085754 -4.5921354 -2.3565965 1.8413134 -3.3452272 6.5399866 -0.6228104 -2.0667188 -4.4583693 -4.7896943 6.7021294 9.090767 -1.6899705 -0.19802368 -1.6958799 -2.0505824 -9.102846 -11.707476 -3.7272158 -0.33410162 1.864913 2.6086216 -7.493551 -12.851751 -2.1078393 11.400952 4.9526353 3.8145633 -0.33951554 12.742046 -2.399738 -4.893179 -13.283852 1.1039956 -3.2798698 0.42018047 5.5217853	5alpha-cholestan-3-one is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It derives from a hydride of a 5alpha-cholestane.
46878514	0.90385157 11.57775 5.8866854 -2.4110487 -1.7079318 -21.223133 -2.08262 0.41616642 10.494248 6.4028068 4.8164415 -4.789892 -11.413514 8.810923 4.2119904 -3.0987697 5.016014 -6.2866 -27.362688 13.1041975 -11.285556 -19.414927 -17.632933 -3.8828423 -13.269574 7.5000944 1.9141743 8.868281 1.8278732 -6.9798236 3.523288 -6.0483317 2.3323848 10.359349 23.275229 -1.6678878 -3.842639 11.783126 -0.2444785 -2.0385787 -14.967487 1.0421727 -1.3109189 -0.862002 -3.8262043 -0.992063 1.8976883 5.5152392 -3.8868263 20.32207 12.710419 -6.8174715 13.745826 -0.13834436 16.49071 1.5249043 -4.994464 10.0923605 -8.116077 -1.817994 6.987028 -9.828816 1.7093219 13.365506 -5.281762 -0.19762377 4.7783904 5.0828424 1.1924826 -9.080187 -2.5340137 6.631635 -11.01322 3.4078026 2.616598 -4.484384 -16.85958 12.19067 -0.39297205 4.9966483 -9.968262 -7.2187586 -2.6652136 2.9728515 3.0340261 -5.357721 14.88576 2.1324012 10.914598 -0.43954548 1.143373 -1.134045 -2.0610955 0.3940065 -5.547974 -0.5167068 9.739498 3.0742385 1.644219 -6.709438 13.268257 -1.1419426 -15.670562 -2.1620975 10.967153 3.0059106 0.19423977 1.383879 2.0983617 4.462086 -8.15749 3.1955843 6.3793545 -0.39101908 21.91564 -9.995943 -5.1448812 2.019333 15.146395 7.4924636 11.606779 4.0693207 -18.743204 -3.138557 7.9170103 -23.72466 19.05218 10.944603 -12.248686 9.141787 1.3410168 7.1267595 -15.250891 17.572336 25.562284 3.8182504 10.504562 -4.180401 17.94834 13.198002 -6.4433913 -1.1199585 4.6118007 7.323802 20.994665 -8.676223 -5.997729 19.197626 -14.715591 2.2126377 9.564059 7.7686853 -15.750264 0.7527616 2.6118643 5.872001 23.41263 12.544489 17.59229 -5.2037406 -18.150433 2.2339742 -10.4125 -3.644488 4.5929265 -5.3631663 30.156445 7.624894 -16.272116 0.088670135 8.399162 12.477148 8.132827 -4.6399584 -5.417499 0.31257403 14.797295 14.440457 0.30088982 -3.3709707 -12.481459 2.8270175 -11.956954 -0.13598725 1.1476194 -4.551574 4.4363036 -7.3267922 7.90762 -0.08575781 7.1067705 11.060514 1.1829306 7.3159943 -1.6298363 7.246356 5.2546363 0.19428635 2.8318896 3.7598019 0.27393824 -1.2084563 9.095279 17.294193 7.8511057 -0.6220756 -0.30406582 1.5523297 3.1512632 12.519156 2.8397424 -3.6627376 -9.68669 -6.3114805 -7.014123 7.2011347 -0.7813972 3.4578087 8.630463 -6.1161942 -1.7648318 -7.202364 0.11735975 12.540494 -7.0664616 -13.298437 -10.292015 1.1499428 2.1601257 6.7480483 0.45019454 3.370938 4.57171 5.8934927 0.703172 -3.1318564 12.948229 0.20650786 -12.329622 -5.4571447 -1.3860449 -3.6972163 -4.6865892 -3.0515127 12.173524 -0.8688942 -2.528526 -4.75663 -5.054183 -4.76408 5.3938694 3.3077157 -5.178432 8.811687 9.580963 9.35096 0.4408012 -19.161448 -5.111694 7.047117 -8.703894 -2.5824466 5.3328238 -2.3023238 3.686786 -5.5132833 6.0605345 1.6728472 12.304844 -0.33445397 0.63227165 1.2457672 0.27614605 -1.5609543 21.948986 12.663762 2.5322504 -8.96657 2.4917588 6.4882126 1.9988875 -6.9627314 -2.9144092 2.7413232 12.722586 -12.947118 -11.725465 -4.903748 12.299648 4.38903 6.7010093 -7.5354314 21.836092 -5.463087 1.4443002 -19.856382 -2.746938 -4.5462747 10.468723 5.1607237	4-O-phosphohygromycin B(1+) is the conjugate acid of 4-O-phosphohygromycin B having an anionic phosphate group and all three amino groups protonated; major species at pH 7.3. It is a conjugate acid of a 4-O-phosphohygromycin B.
656773	1.7473907 5.013855 2.0822585 -5.509775 0.4275471 -4.6170826 -2.6399994 4.0151544 -3.2206151 2.6263173 4.5020757 -5.6607003 -0.08484249 -2.7473636 -1.7095034 -2.5713658 -0.36789057 3.1416419 -7.961388 0.34503862 -4.367035 -3.0858142 0.08675709 -8.577918 -2.03198 3.8225977 0.6982864 5.258623 -4.1378965 -4.5599465 1.176855 -4.433268 -2.0820823 4.2931557 5.0849953 4.2741895 -3.3897502 9.878622 -1.4070318 4.7483206 -2.4528925 -4.6326675 -0.85209286 -2.6526499 -6.684173 -0.14005652 -1.8791248 3.7978082 -0.62845457 6.4136395 5.305991 2.9689083 4.009433 3.6474228 3.4981003 -4.2731104 2.246035 -0.20958133 -0.44138598 -2.5520434 -1.2084303 -8.265025 2.2790737 9.069368 3.3887014 0.36846638 1.0612237 -1.5616256 2.7910316 -0.01043691 -0.40010378 0.01831153 -3.868731 3.9512126 -2.3448114 0.002732437 -1.9553492 4.9761124 1.2034576 1.9021609 -5.2627673 -1.6438366 0.32025647 4.7351213 2.3374283 -0.8057255 3.609393 3.9537904 9.981686 -4.0801144 1.6922663 3.5946817 2.7245936 -0.3229407 0.9987629 0.31506413 1.6758987 -0.055718273 3.685733 4.237512 4.275046 2.470976 -4.083666 -1.5787346 -5.9543033 2.659799 0.23398814 1.7317752 1.5159407 6.0102634 -2.9844668 2.150926 -5.884892 -1.5595813 1.6687212 -0.4889712 -2.1609046 3.4625587 4.191992 5.742969 7.546588 2.704808 -5.7262087 -1.2186806 2.53511 -9.519119 5.476644 8.020204 0.7137121 4.8000393 7.759731 -3.5205114 -3.7426522 4.1618285 6.4009504 -0.9874397 2.044166 2.6078143 10.925599 0.55435574 -5.8155417 0.3071082 -0.50994885 3.727238 9.360542 -11.619295 -3.2381384 7.978858 -5.9259067 2.136953 2.797847 0.6037657 -5.9409504 2.1923623 -3.3824294 2.7777517 5.8829427 8.3840065 11.497365 -1.3537308 -8.341957 0.9761393 -4.2658434 -5.5609007 5.5732827 0.24779335 6.9408092 5.7189674 -4.4372344 5.931624 3.8452177 7.0706725 -0.33541843 0.2692031 -2.4550736 -0.115039974 10.800664 5.459359 -8.604871 -9.429467 0.5583938 0.3963988 -4.82144 1.8346314 5.192151 2.8459835 -0.9904047 1.4061937 3.7060125 5.957 1.9799156 9.499443 -1.6974214 0.26910248 -0.094266444 0.6091925 1.9297223 5.259464 2.9316223 1.2213092 -4.5308676 -0.9617992 2.6591804 3.9056442 1.5982734 -4.929316 0.13546537 0.34538412 -0.021285206 2.03337 -2.2704585 -0.6782796 3.3752422 -5.9650455 -0.47625774 0.33968228 -5.0947967 -1.6842725 7.2358494 -2.8236663 -2.252613 4.500988 -3.4904819 4.98549 -13.37464 1.1317863 -3.6284406 2.1561844 -4.6645036 4.517005 1.1792372 2.0834978 -3.6155453 -4.4815135 1.2967623 0.40500015 8.682912 0.42768872 -4.631028 -0.40254003 -0.1831084 -1.7411695 2.9544175 -2.242261 4.3371253 1.9810266 0.9225554 -1.427467 -2.531971 5.233944 4.872348 0.22259398 -1.1726999 0.68325484 1.3000149 -3.1836615 4.6349835 -5.864024 -4.32374 -2.0201504 1.5060248 -4.8311806 0.35168165 -3.4666374 4.360147 -0.16578278 0.39675948 -4.258628 5.740182 -3.193177 -2.5701685 -2.238651 0.546286 1.5939729 3.0128345 8.99642 -3.253487 -4.3534875 5.111834 -1.9005263 -3.7784753 -0.48414654 -1.8088638 -1.3190013 7.4477 2.0014422 1.3160428 -1.1685417 5.3127723 3.535572 6.585975 1.3114574 6.723234 -1.4689271 2.80002 -7.173687 2.648688 -0.76621854 3.6717374 4.5487065	1-lauroyl-sn-glycerol is a 1-acyl-sn-glycerol that is the S-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-acyl-sn-glycerol and a 1-monolauroylglycerol. It is an enantiomer of a 3-lauroyl-sn-glycerol.
70679222	3.5714736 11.981314 5.149435 -16.49964 3.3333855 -20.36347 -4.7055497 10.5786 -6.551088 7.5629807 10.815726 -20.36617 -2.401023 -2.230172 -1.322769 -8.187562 -2.5957155 6.290409 -29.466898 3.8799732 -15.562797 -14.271344 -5.222216 -28.778341 -11.0798235 16.898624 4.0153522 19.563421 -11.219218 -12.207639 4.6346645 -10.543162 -1.8731802 15.711408 22.458324 13.215217 -12.426225 29.604944 -6.4014297 15.021448 -8.584586 -18.435507 -2.9961119 -3.0760787 -21.872484 -0.8862147 -5.4309464 9.886628 -1.9822468 23.276567 17.209978 7.5963883 15.295447 10.521119 16.307455 -13.9898815 3.2086205 3.2614594 0.6732644 -8.394883 -3.5174706 -26.393133 5.283151 27.241602 9.068493 1.2534195 2.1169276 -0.29366338 3.7872624 -9.019087 -0.06900142 0.28468814 -13.497029 13.144446 -5.177621 -0.61052275 -9.710631 16.064098 2.3360004 5.9230795 -18.765125 -5.470358 -0.29417032 15.923683 7.1570773 -3.7841032 11.452884 7.2336564 28.97716 -13.170546 4.2646284 10.281247 10.401515 -2.9372566 1.5084939 -2.1536434 4.0023055 2.7026906 7.5467405 15.839005 15.358912 9.749886 -15.365806 -2.866931 -10.946941 10.926562 0.20451713 7.6360817 7.8420477 19.415255 -13.909591 10.746047 -14.969054 -4.413953 9.270584 -7.307317 -6.915383 11.356791 16.918152 24.029604 27.648218 10.691579 -19.251074 -0.74931484 10.40675 -38.207207 21.140726 27.071117 -4.7836523 14.265024 24.776922 -11.952273 -12.907628 13.841034 22.422829 -5.7252464 10.16117 3.7115567 33.27247 1.9597045 -17.651915 1.892023 4.31236 12.736035 31.440556 -34.592644 -13.688562 27.17249 -22.538837 2.119924 10.013703 -0.47712672 -17.766502 9.651711 -10.320538 8.662911 17.44359 24.87644 36.01783 -3.1888354 -25.425774 6.053372 -13.375962 -17.053185 17.80339 2.7956815 24.317472 19.918259 -11.536879 13.686752 8.347733 24.753096 -0.53683543 -0.94430137 -7.3354526 -2.5890024 33.371483 17.372522 -28.951998 -30.74163 -1.490009 3.981401 -14.596759 3.8781474 15.977652 8.626636 -2.3116748 -2.68439 13.591116 19.997524 8.800534 28.086742 -5.7646885 -1.3554313 0.08414766 6.610902 2.5048754 14.580605 11.986635 3.2717881 -11.305858 -1.5325354 9.259941 11.874907 6.700806 -16.912949 0.49365214 0.24067824 2.2282672 3.4925065 -4.9671574 -3.841809 5.9897194 -19.900986 -3.3870735 2.930358 -14.782079 -2.1607652 19.229006 -11.251996 -7.959625 10.656427 -9.033951 12.370745 -37.95213 0.42449766 -15.477746 1.9987148 -12.510179 20.074102 0.3492509 5.2729025 -10.40612 -7.878996 2.738471 -1.7057085 25.94738 0.7978237 -14.956967 -1.3370979 -4.743141 -7.380377 7.284829 -6.9653115 13.20644 10.18081 2.7207675 -9.3786 -9.931646 15.296038 13.683576 0.46029967 -4.3085904 9.840396 5.3540487 -3.6868696 12.704769 -20.201664 -16.48507 -4.584146 1.0078642 -13.418373 -0.8903034 -8.246458 12.0021715 -1.1371138 7.2939034 -9.749801 19.781136 -8.295399 -9.6020775 -8.619974 -0.7224256 4.589204 10.229006 28.910551 -7.3349023 -9.068037 17.583408 -6.2385893 -10.94632 -2.2055764 -5.9427886 -2.022808 24.205666 5.4631395 -1.8543882 -1.8040417 18.787163 13.95261 18.057714 3.4686003 20.342804 -3.9327664 7.03455 -20.795935 8.999976 -2.2136528 11.899241 10.894164	N-(2-hydroxyoctacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
6384258	12.627094 11.465971 0.7349471 -10.548455 -9.730655 -9.804576 -13.678646 1.5430835 -7.4841404 17.510813 23.647106 -10.106966 10.593428 16.542774 11.400097 -8.841067 19.910992 -2.302382 -22.8407 8.974043 -0.013243705 -18.37174 -8.496101 -9.453465 -14.707398 3.7081366 12.836651 27.734858 -3.3768277 -16.909592 -1.6796206 0.5988548 -5.9158945 9.096434 26.486397 7.4940195 4.2592254 2.9901667 1.2329227 0.9371954 3.0886462 3.6665509 10.508499 -6.8829055 -1.2772157 5.447983 -2.1578224 -2.765658 -1.2681398 0.8556353 15.648142 -2.7717907 4.5349607 4.251422 2.891055 3.5808673 -7.2021933 6.3934956 1.935123 -5.5198255 12.394398 -4.00999 -5.042329 17.08272 -5.435192 1.4685891 4.8360147 7.8505692 6.217371 -15.666782 8.938003 1.733526 -21.21613 -3.326898 -2.5531166 -4.8362927 -14.29719 13.741028 9.9723425 10.080242 -7.202918 1.4042948 1.1145003 18.151363 2.0777822 -4.214348 -6.0137663 -12.337406 14.324075 -5.694488 3.7444751 2.103328 8.369149 4.510037 -2.9325275 3.90973 2.0389616 2.3199291 -8.557486 -3.4054089 9.351973 -12.753774 -9.671412 -0.6450911 3.7993355 9.739448 -5.380784 -6.2607965 3.670305 7.18775 -7.693353 6.3106103 -14.418133 -12.913718 5.388528 -9.989136 -6.974822 10.045288 9.665714 16.812603 13.152647 -2.2393692 13.148951 0.3332353 14.21163 -24.89283 15.3410845 8.185474 -6.475758 13.30142 4.529961 -0.75487983 -17.500149 7.866419 13.391599 -1.8820466 0.19753872 -1.2123647 21.85121 18.009789 -2.564343 0.492722 0.4435463 7.135545 11.610291 -28.142742 -11.933163 10.159444 -9.938433 -5.717236 -10.527566 -2.641068 -17.125418 8.74406 11.022428 -9.609207 -1.792489 12.730248 17.378826 -10.858224 -12.590035 11.701587 1.3500524 -7.059311 2.9270248 4.4792128 7.9459677 17.51214 -14.033543 -3.7204003 0.24337351 21.390413 -1.4955461 9.000869 -8.010062 -0.8931993 10.061459 11.000591 -1.122896 -0.03191468 1.8939223 1.5734308 -16.815025 -4.0836987 1.8806028 -1.1493057 -19.13393 2.1295757 -2.030205 1.1019299 9.783943 12.534707 6.754915 -7.226918 13.204574 8.769031 16.788357 -7.6995244 9.981515 8.642271 9.051943 3.737552 1.3032355 6.7538214 -3.747026 -3.6331913 7.747775 -10.7138 11.50232 -1.6945522 -1.1772995 8.694936 6.172037 -8.064167 7.4623017 -2.8495338 2.8535578 -6.915866 3.3107402 -1.6508319 3.6302013 5.835305 -9.915037 2.9114866 -10.456818 2.9077485 -5.376614 3.1061633 2.719319 9.149888 2.8742945 10.060448 5.3126297 -10.304665 1.6726278 -5.4978046 -1.0894663 -10.476536 -10.475855 -20.699978 -8.128048 2.898922 -2.286295 -4.3861346 -5.4380474 7.1235948 -6.108115 4.1056237 -8.777263 3.346934 3.1071317 5.5716825 -2.0545478 2.545796 3.653968 -1.189001 11.102728 -2.3874629 -4.2818418 -5.417699 -5.55028 -4.9913425 -13.090444 -4.3871384 -8.612836 6.449408 15.065476 2.8311403 7.868719 -3.447194 -3.9829755 -5.703643 -0.6041915 8.145612 -4.90528 4.085296 0.42651135 12.682422 5.6214857 -3.375007 -18.963594 13.638591 -5.360778 2.4838133 2.6498382 0.53772646 -7.0491037 2.6433187 10.405019 13.195262 5.957472 2.1206229 8.409331 4.652117 -7.2253838 -11.707384 2.4129171 2.8156092 3.6956508 7.6253824	Tunaxanthin is a carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has a role as a marine metabolite and an animal metabolite.
490367	6.0479393 5.498665 0.7303393 -4.334778 -6.864122 -6.8823657 -4.0207148 -2.0237014 6.6060543 10.783718 10.120524 -8.3167515 -5.3502507 15.189097 5.2188096 1.5972528 18.222958 -4.867435 -15.304836 7.4798946 -4.4868693 -20.092659 -12.07155 1.7977211 -10.953025 4.158697 -0.42350778 17.427204 -0.45375603 -10.108829 3.2301672 1.0743302 -2.2664914 8.593355 15.927992 -0.20205897 -3.0142152 9.310736 -7.451714 -0.1302512 -10.485661 6.55099 19.352287 -5.1676764 -3.3013134 -1.2627105 0.16348228 0.98561126 -3.7040293 7.563074 8.252512 -9.12949 6.600414 -0.36329582 3.9377735 14.058407 -2.3600836 14.117214 -1.4685744 -1.4689565 11.685624 -9.973369 -3.490598 19.942183 -6.742923 -5.849907 3.7214587 5.107984 2.0399601 -6.286416 -7.8759484 1.2540396 -12.642081 -1.3807796 7.133054 -5.6846185 -0.8011626 15.228442 4.122121 7.0276423 -5.6982713 -3.4485185 -1.2369666 10.5725155 4.166058 -7.2450867 5.5179286 -6.1541452 14.431159 -3.7357154 5.8737106 -1.404887 -5.4484887 3.4338257 -1.24245 7.723657 0.7680309 5.984084 -8.30942 -4.5512238 4.136975 -12.680852 -9.188763 1.904572 8.38219 8.606763 -8.653193 -11.537417 -4.6322074 12.356644 -11.451869 7.8710194 4.8742957 -2.5444734 13.187625 -8.297321 -0.1782075 -2.0061212 7.9798765 11.6959505 4.1409445 6.4323034 -6.9231105 -2.6874907 12.204413 -16.549435 11.387303 4.676163 -6.264393 11.354782 -0.28430665 2.7132573 -15.564912 4.467136 16.238556 7.3611965 5.1195583 2.8455546 17.678839 11.60975 -8.817944 1.1532483 1.7450365 5.122793 4.839754 -12.337528 -12.019671 8.246106 -6.8085866 0.04214803 -5.965031 -1.1253775 -10.911291 4.6373487 6.910963 0.70527667 9.954756 8.301891 12.683033 -6.754356 -7.560858 2.6945486 -7.7774644 -4.0187445 -14.504532 0.74261904 17.305256 4.195552 -10.788257 -5.092758 5.1864963 10.79982 1.2545841 0.17923231 -4.850481 -3.4770536 1.4668452 9.756121 -3.996461 2.4262667 -8.968684 4.3632984 -12.625179 0.51271415 7.570428 -0.45249286 -8.30602 2.3785422 2.2605796 0.53118193 12.016231 8.015755 5.5208216 -7.6353426 7.1470065 2.083684 11.453796 -1.6698556 3.1177182 4.137793 3.8458073 3.7805812 7.7186465 13.631837 4.787005 4.4575896 8.404773 -0.77197725 5.1058297 9.071663 2.3966525 -1.129082 -10.054301 -10.756597 4.4038715 2.0299923 -0.17952573 -2.5287545 3.116223 3.6334403 5.944141 -6.0768614 -6.2235413 1.807274 -0.9265816 -13.339641 -5.58907 5.636968 3.446898 8.676368 -0.84889364 1.0078619 4.631945 -5.0111666 0.99062127 3.2123156 5.569094 -0.5813353 -6.861838 -15.488084 -6.4603486 1.9210335 -7.719245 3.5265486 -5.607404 -3.6336458 -2.7372444 7.105779 -5.0956597 -8.619699 2.9227808 1.8493956 -5.8925767 3.3042977 2.6696908 11.386344 6.0829897 -6.6387587 2.588762 1.4902635 -13.464525 0.45426458 -7.2942586 -0.25213307 -3.9090118 -6.9407415 5.786271 -1.7405775 7.2460194 -6.2740335 1.4004717 -0.90524924 -5.637239 13.492622 9.444766 1.4380597 -3.8624551 2.5711422 -3.0579286 -6.031228 -13.469272 -4.47347 -0.16605031 0.68134296 0.35468462 -9.274522 -15.2585 0.24780494 13.8884325 6.816676 7.7259517 -5.5688353 20.997179 5.660851 -7.662734 -19.738995 1.9470469 -5.281786 6.2723618 9.784189	19alpha-hydroxyasiatic acid is a pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from an asiatic acid. It derives from a hydride of an ursane.
118796875	0.3079419 4.8074 -3.1579204 -6.9031878 -5.260028 -4.420106 -4.369397 3.7475748 -3.141273 7.5597816 7.634617 -5.6962066 5.2293816 6.9892673 5.7422194 -7.1046734 4.7300134 -0.9986024 -12.996522 -2.213457 -0.6085967 -6.3652773 -5.046976 -7.1480227 -3.8982446 -1.3348534 1.1275082 13.750276 -3.0559106 -8.65936 -2.7162433 -2.142946 2.7782912 2.9881082 7.643053 5.1994596 0.49869612 4.424686 1.2599036 -0.820743 1.7227036 -0.95852065 3.6217067 -7.8362284 -5.90841 1.6406237 3.9494004 -0.67242527 -2.28929 3.7244153 8.96785 -4.6078625 7.285067 7.606668 2.8049085 -0.30058056 -4.9374633 -3.4453037 -2.5263634 -4.1675873 5.6808033 -4.467631 -1.5326521 9.059359 -5.131517 4.3211203 1.5781057 -1.0563643 2.3213027 -0.14882848 2.6743383 3.1631072 -9.488668 0.31983012 -2.03598 0.06955343 -6.7185717 5.9857864 5.3164454 1.2493227 -2.122786 -1.6828505 -1.569378 5.6062694 -0.07073313 -1.5192378 2.228809 -4.6371393 7.9220595 -2.2603638 -1.4828143 -0.9289067 5.381986 0.16284187 0.5635499 1.9553071 5.157781 1.0744716 -2.070432 -1.2079139 1.311445 -4.2693458 -7.7118196 -2.2890816 -0.3545064 3.9344385 0.7541963 -3.5278876 3.730805 3.8706112 -3.5604594 1.9345404 -8.235208 -4.1160254 2.110913 -3.1988463 -1.0595561 2.0147564 4.252653 11.784573 6.019766 0.2931082 3.5806255 2.9768708 4.290699 -14.769639 7.6586227 7.802885 -0.7365985 6.6465735 5.7286034 -1.6065104 -11.0373745 3.8726084 10.597745 1.3434113 -1.0282114 -0.44493532 14.328667 9.888097 -6.364882 1.7389048 -1.219182 5.157198 9.04074 -17.939457 -5.476715 3.3736959 -10.440923 1.4989221 0.3140656 -3.1838634 -16.857338 5.9046497 2.635532 -1.231931 5.3892817 8.055049 10.23954 -8.225862 -8.7985115 3.08182 -3.245923 -6.1972284 2.9973269 -2.3940718 8.44575 8.916972 -7.969392 0.5309115 3.0248642 7.500938 2.3160422 2.6971605 -2.81461 -3.6451275 9.913178 6.9908586 -5.937182 -3.1620462 1.5851331 0.3387267 -9.894278 -2.7880251 6.0037837 1.820896 -9.904612 3.6990187 -0.93076324 1.2387594 5.8680735 9.27734 2.2749653 -3.4695268 0.23037985 -0.43709296 8.560085 -0.21819404 3.0109212 3.868059 1.4237571 -4.238496 4.6238275 6.378318 0.15667069 -0.5487478 3.3371658 -5.543643 5.6058164 2.496751 -4.5654016 6.984379 0.8486498 -6.689862 6.434339 -1.5106891 0.7614479 2.2128897 5.734872 -0.8618815 2.9378843 0.5106867 -6.5341034 2.0367177 -11.174435 2.916742 -0.15253352 0.00860092 2.14311 0.8976419 3.3112588 6.558972 0.03250593 -4.361371 1.7180976 -0.6228142 -0.22808737 -3.236278 -3.7660635 -7.5296907 -1.1213156 -1.3695532 -4.0872316 -0.87414575 -3.244204 0.9174336 2.1134326 0.1752117 -6.0836577 4.9757023 2.5664647 2.592653 3.3301346 1.7725583 1.0213584 -1.1386511 3.9445107 -4.6989846 -1.6568409 -4.936687 -3.3327727 -7.9695044 -7.06312 1.7700726 -3.073901 4.055621 2.9807694 3.4265344 4.172263 -0.34166017 -1.9548439 -2.8797526 2.7983181 9.5143585 3.9572144 1.716148 1.9732513 7.0551085 3.1785398 -1.6594168 -11.1502075 2.9226046 -7.3442025 2.8006904 7.151347 -3.719914 -1.6929127 -0.0963718 9.877807 6.869624 7.2563 2.8426678 8.948755 0.79381627 0.46787608 -8.101422 2.8865185 3.303831 3.7093122 3.7314396	2-methyl-1-oxo-4-[(2E,6E)-farnesyl]-3,4-dihydroquinoline-3,4-diol is a member of the class of quinoline N-oxides that is 2-methyl-1-oxo-4-3,4-dihydroquinoline-3,4-diol carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, a tertiary alcohol, a secondary alcohol and an olefinic compound.
70697802	5.684846 22.311125 7.0848527 -7.807265 -7.8828125 -46.874672 -5.869155 -3.3128607 26.040388 19.617981 14.946974 -21.300217 -20.911417 35.975765 17.594322 -2.2442696 31.729593 -18.458975 -62.69216 33.028088 -16.363798 -46.695118 -31.407574 -10.69129 -31.302916 7.300624 3.2564874 35.246937 1.2813554 -21.81193 8.849976 -2.423161 3.1737742 26.395487 51.329285 -1.2951696 -9.599631 29.090986 -3.9099026 0.5168133 -32.735428 17.623482 17.388565 -5.0180645 -6.6399984 -5.3093047 1.4952136 9.441465 -7.4090147 45.332855 26.244486 -16.581903 22.516085 1.714974 30.528496 14.890768 -12.377754 30.336803 -10.606954 -2.651959 17.034592 -23.416668 -6.727866 33.911404 -18.643484 -5.7814846 10.237848 11.687791 3.3570645 -21.841055 -6.5424128 9.198003 -30.913702 8.32151 6.604828 -18.835794 -38.493313 43.107418 6.4419465 18.722454 -23.084969 -18.755018 -9.464964 16.84932 13.023391 -12.787947 15.497882 -5.343098 31.967802 -12.221307 2.570732 -6.5895157 -6.826083 9.344146 -4.283137 -2.0730786 16.510284 8.520176 -10.871016 -13.277608 19.889172 -18.783413 -34.433033 -0.04790303 26.421917 20.319967 -9.833697 -18.28076 -1.2365488 21.612005 -24.526817 18.151447 9.447366 -7.430153 44.123043 -25.8872 -6.4837813 10.089218 29.012163 26.320385 23.382597 10.823462 -27.271692 -12.02655 28.283031 -58.15682 43.940983 22.035196 -30.817575 25.113947 0.19193943 7.6380944 -41.59135 34.002705 56.723015 18.666042 13.742581 -7.5603623 41.66992 39.786762 -23.484388 2.1422262 8.686201 12.035862 47.948902 -27.6027 -26.952543 36.972473 -29.335484 5.470151 12.351966 5.5024076 -30.033161 11.229912 6.9562883 12.632402 41.651432 25.556856 48.720757 -18.635653 -43.287334 5.437932 -21.001688 -4.0615478 -1.8295944 -3.9073467 71.61774 22.723642 -32.564163 -8.418815 21.269733 33.18222 15.706981 -1.6954995 -8.821535 -1.4125806 23.196188 30.842543 -12.106061 0.5629982 -24.501123 7.090065 -35.163563 -1.605656 10.0646105 -8.773919 -5.9969616 -12.95822 6.5180817 -1.9033556 26.062597 16.255453 12.318363 4.1259036 7.95137 14.76429 19.232962 -1.3656241 7.486801 8.594142 5.7010293 0.2572825 19.22018 40.046173 16.635794 4.1639266 4.386078 -0.26425272 8.527495 25.051039 4.839334 -5.6974607 -24.177729 -18.796297 -2.2316365 18.166624 -2.0873947 -2.7737873 10.718101 -8.337522 4.405014 -12.535136 -12.794307 16.547047 -11.226439 -30.622427 -20.492964 11.278898 14.804341 15.954583 4.1019406 12.477431 11.84009 -3.9772668 -5.100672 6.0150895 24.136808 -1.7456081 -32.74746 -28.059202 -13.881766 -4.654394 -10.8939705 0.8082782 8.825554 0.5154023 1.251389 -4.602661 -12.300556 -12.911711 9.017168 10.947127 -15.938506 11.460153 12.683598 27.983303 6.770498 -36.262188 -7.556077 5.5063715 -28.659353 -10.811367 -6.1231956 -2.198831 -4.5773215 -14.464866 17.23577 7.804518 24.943922 -6.1304717 4.362306 -3.280761 -2.7540286 20.64358 40.08157 23.3568 -4.699768 -6.5479074 9.329847 4.490024 -18.030136 -14.512584 -1.6099789 6.2132607 17.102615 -25.3323 -22.360239 -11.027853 36.050243 12.575818 15.322202 -14.185814 54.583996 2.67724 1.3084913 -46.33469 -2.674163 -14.99441 20.258081 19.950579	Senegasaponin b is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a cinnamate ester and a hydroxy monocarboxylic acid. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
6475921	-0.24479857 5.051397 -4.5477524 -5.7443986 -2.0531645 -8.93661 -5.616243 3.2275298 -2.751648 4.8641067 8.65891 -8.024972 4.359804 12.0813465 7.05208 -2.5608003 7.713574 0.68382907 -14.739832 0.77679765 -1.9977577 -8.250894 -2.3469517 -9.545636 -0.30233076 -1.6737639 2.3725495 15.409651 -3.9154422 -3.016211 -0.9100228 -1.483819 5.273088 4.000895 4.673246 4.435203 2.1799376 2.9249866 -0.07643984 -3.624844 1.3895485 0.6313038 1.5453584 -9.258487 -1.7674615 -2.7334492 7.707358 -4.0445514 1.1936976 8.006606 8.038228 -1.4123462 6.8789597 7.4525743 0.53717756 2.2047389 -8.346773 -5.2784905 -3.6741624 -3.6493883 0.46433526 -3.680565 -2.5932655 6.6132307 -3.0360613 -0.15622446 2.9810543 1.7314588 1.4708424 4.1151314 5.30818 1.4091551 -4.7344656 1.2747085 -1.3194616 -4.3135943 -9.319991 9.980977 9.750375 3.4620748 -0.97026587 -4.0310335 -1.3019694 0.9158646 1.1994925 -2.3561008 -0.2937207 -5.8140264 10.451895 -3.953606 -1.2831079 -4.652173 3.104365 0.79356235 0.38417935 2.5027559 3.3573306 1.2585703 -3.909798 -1.6103315 1.8572661 -9.278171 -11.395179 -3.9191563 4.54545 4.452835 -1.8267757 -3.9437962 4.1580734 -0.6871551 -4.888055 -1.6923938 -6.8596277 -2.7286522 6.0292172 -7.4675655 0.34720105 -0.9410304 4.68708 11.866674 6.5935297 1.1254148 -0.17920598 -0.89452213 8.899822 -12.791257 8.126331 7.7278266 -4.3904147 6.6565638 4.8960133 0.67800355 -12.208382 2.2641878 14.294269 4.472758 -1.902911 -0.4752016 10.702652 11.814698 -6.3520155 -1.8786447 -1.8910294 8.408963 10.316046 -15.257584 -2.8694355 1.1186594 -12.786659 2.5111587 4.8289557 -3.6354053 -20.064066 6.0435934 -0.8196609 -0.35648343 8.036463 5.5739994 4.6285143 -10.608527 -8.668184 2.9785779 -1.6371937 -7.772227 6.360536 -2.44903 10.544488 8.7318945 -5.708831 -5.3952913 -0.43999565 6.2771697 5.792375 0.23561731 -2.0893443 -3.189164 7.3519382 4.8247576 -5.5816064 2.499576 4.8462205 -1.90762 -12.616892 -4.507994 6.606347 -1.3193418 -7.1774683 1.7343762 0.017154261 2.199833 3.8654976 4.494145 3.182443 -0.94990647 -5.6934986 0.5637512 8.235816 -2.6309536 -0.17740138 1.5099959 2.5032716 -9.432658 4.4680934 5.9452376 -0.43941915 -0.68065315 0.31358397 -4.97883 6.523398 1.4829142 -3.721701 7.4430046 0.7205259 -6.380838 5.001533 0.86271507 1.7801291 1.5722584 2.1371589 -3.9025626 2.9707541 -4.4442954 -7.647279 1.5798261 -10.396298 0.4446676 3.6077178 -1.4500289 1.2945915 -2.6659691 5.473053 7.7326283 2.299091 -4.068106 -1.9716626 0.09957374 -2.1610837 -1.8870649 -1.4227433 -7.7435446 -0.60214823 -4.2419686 -5.7820125 -1.9936962 0.052460894 -0.18125501 2.1808276 0.2033594 -3.0317788 3.8755753 3.1240668 7.403403 1.5102048 2.0019205 -2.732094 -2.2538385 5.687744 -8.709896 -1.0614359 -5.208643 -2.3344278 -9.523705 -7.278158 3.0656035 -8.58555 3.7857745 2.191633 3.1677804 3.2780917 3.9520524 1.5877811 -3.7395449 2.1167567 11.968367 7.179148 0.055875897 3.9201317 6.5716324 3.394205 -0.39694664 -15.92276 -1.6304169 -8.258921 5.6407547 7.606211 -7.034895 1.3568535 -0.87973344 13.164233 4.6099887 3.6994352 2.1107385 9.832845 0.66403836 0.43717897 -8.083677 4.8274684 -1.8451554 3.0594654 5.039325	Sophoraflavanone A is a trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an antibacterial agent. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
50899856	7.4089746 6.8794003 -3.680707 -4.648615 -7.2802052 -5.886136 -5.598617 -0.0068046376 -0.60135823 9.846459 6.9982524 -9.594615 -0.61837995 12.747102 1.0159682 0.24268316 10.45023 -3.6227727 -8.903512 5.646967 -8.820767 -9.201892 -9.940273 -3.3642006 -10.134779 2.1896365 2.1157596 19.056215 -1.6322732 -6.4412565 1.1624662 1.1186173 -3.0343308 7.639792 13.17273 0.76028043 -3.0527182 3.4898021 -6.5417123 1.8364693 -4.053693 -0.1429317 11.539418 -2.4751291 -3.7520273 -4.5727425 3.6293764 -1.8046259 -2.2776423 5.905934 7.285878 -4.0220437 4.9831886 1.3535339 2.370525 6.5835886 1.7978626 5.7162266 -0.32404494 -1.220876 4.54606 -9.026451 -3.8316622 12.977506 -3.298906 -0.81978923 3.8584993 5.9087124 2.848279 -3.477835 -3.9329333 5.282214 -7.833126 -2.2142496 3.5967374 -6.113574 -4.8268366 12.165193 5.6814084 6.3272343 -4.6067867 -1.236234 -1.5749912 9.369304 3.831304 -7.2903676 3.9325023 -5.412015 16.347021 -6.668708 3.2100163 -1.217582 -3.918188 2.4636142 -3.7922392 7.073065 -1.2870423 2.084009 -5.033056 -0.71253353 1.8427553 -10.827553 -9.542711 -0.24904835 5.392819 4.1129603 -9.553359 -6.591256 -5.0722938 8.560811 -8.805169 1.0339015 0.9744131 -0.48046356 5.5900393 -5.98284 -0.990258 -1.4295561 7.0063004 10.120965 4.1657557 3.727436 -4.5150747 -1.8944502 7.038245 -11.438194 11.175804 5.378259 -4.913136 6.4369383 6.7586203 0.3486665 -12.004418 1.8958423 9.219151 1.6829529 4.395058 5.02127 10.658245 7.915385 -8.40667 0.4166259 -0.53075874 7.3350153 1.090611 -7.544816 -7.5388947 5.109912 -5.7050858 0.17066212 -4.974112 -3.3749914 -10.943512 4.978971 5.4661365 -5.466169 5.04462 6.1427503 6.04918 -4.7094145 -6.2435994 3.616694 -5.8117423 -7.164876 -11.709295 -2.091178 8.143436 3.2007215 -4.3475523 -3.238821 -3.275548 5.462947 0.0315907 2.1095443 -4.0733924 -4.909279 1.3591657 9.925276 -3.981173 0.36068603 -0.3828273 5.282471 -7.0941734 -0.20199879 6.589239 0.3694795 -4.471536 1.6371549 3.0216217 5.386704 7.289001 9.207328 5.8736067 -8.315431 0.8516141 1.7256435 9.141034 1.0532894 3.1186004 4.0776935 2.8039112 -0.16517858 7.592911 8.647274 3.2479053 4.4030247 4.4817004 -2.213642 3.2400048 5.038937 1.0749093 -1.3196862 -5.989001 -5.8108807 2.4177163 2.6169548 1.1638154 -4.2344646 0.9027984 1.7023484 4.396849 -5.280277 -4.315467 1.8325894 -4.1288137 -6.6946416 -3.1593451 1.7221646 -2.3768485 6.497373 1.2920233 -0.32242188 4.5170712 -3.219265 4.680688 2.8578656 4.6340055 -0.32386646 0.38946286 -9.963715 -7.186328 -1.136545 -3.8890982 0.90536755 -5.1062307 0.092967466 -1.4249693 4.239767 -2.8657393 -5.3987837 4.275644 2.3095603 -2.3989336 2.193478 -0.31848884 6.9342833 6.8347034 -4.325074 1.405056 2.661592 -5.9748993 0.5830101 -5.6211843 0.89946514 -5.8054323 -1.1263533 3.8903105 -2.0701442 5.691121 -1.0284774 -2.204072 -3.225262 -3.26313 9.138593 7.642722 -1.3807495 0.39926112 0.29869324 -1.9017164 -8.868153 -13.663353 -2.7792282 -1.4348173 1.9829912 2.3992374 -8.416123 -12.31267 -1.8788079 11.94427 4.3192005 4.2444973 0.16763113 13.334761 0.043059736 -5.5900216 -14.497186 1.9963713 -2.3782322 1.2483248 7.306407	3beta-hydroxyergosta-8,24(28)-dien-7-one is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.
23657835	3.8254545 20.488003 -12.193367 -13.880914 -3.8267684 -19.124687 -16.14613 15.798454 4.358226 18.612404 12.1008415 -37.405163 -4.3257875 20.989902 7.065851 -17.744425 20.817596 -5.107622 -40.69879 5.2127466 -5.6897264 -25.303396 -20.321657 -10.892549 -14.751907 16.031097 -1.0865417 25.936367 -6.595315 -31.529879 -1.5658149 0.4815297 4.342689 22.871124 20.096607 5.281363 -9.452751 23.330147 4.7521954 6.1889753 -15.910944 2.712284 6.267789 -19.917822 -25.756174 -1.8857241 -1.6749309 2.3309786 -4.020995 15.507862 12.649688 -11.141117 13.794976 18.455425 13.497489 11.401804 3.9405346 -2.6562083 -7.515552 -9.401182 18.460419 -16.897627 -0.935836 18.689745 -16.712057 -8.532307 11.437044 21.693949 -0.308448 -1.3520051 2.663834 5.8215885 -32.77503 -5.057742 1.1837075 -6.704561 -8.514282 14.116938 13.784369 21.917486 -2.124524 -16.731209 -4.16928 24.700531 6.3113947 0.92487705 8.473722 6.055711 12.550144 -18.515013 -9.945211 3.734263 7.8536925 -3.6655328 -3.7482083 8.780999 6.8519406 0.5650407 -10.260629 -5.012279 5.7161 -23.951487 -24.470228 -4.03576 8.235601 3.841361 6.0956087 -12.858094 -2.18634 24.808666 -10.952503 10.767991 -18.072796 -13.802288 18.544725 -6.8875084 11.571874 -2.9917605 12.400322 27.013176 16.852856 -4.734362 -20.512005 -2.6749003 11.837077 -27.541948 34.28455 9.081757 -5.3866143 22.267294 14.913155 -6.964185 -19.66024 10.2303915 36.844856 8.488194 6.956929 10.973046 46.568867 26.384512 -11.033694 -9.5296955 0.35717896 16.330477 20.343794 -28.748798 -19.525967 23.581675 -27.930376 4.350657 7.1543345 -2.3525681 -44.387356 -0.65230256 -5.616335 -0.8284888 31.224287 27.735285 30.924305 -21.564915 -20.083982 5.3460293 -16.546568 -16.894302 0.6241711 -14.128045 37.477367 17.143536 -13.453015 -0.7017907 -0.03481771 3.3927534 15.228904 -1.0513756 2.3870294 -10.415872 14.421527 17.278465 -2.8177059 0.5766756 3.4740896 -5.690833 -16.24161 -12.475771 23.71532 -4.455663 -26.45025 13.792529 8.643546 6.3831067 39.799232 17.31472 -0.95834696 -9.105446 -4.8711424 5.717986 12.626984 -1.8736223 11.3430395 -4.2102036 -9.517493 -7.922657 8.32592 26.857151 -10.464697 -3.444446 13.922911 -7.8451166 15.035098 15.815671 4.1172643 24.77001 7.184965 -7.5318775 21.239683 4.965939 -5.8611865 2.069866 11.061601 3.057182 10.566736 -22.274109 -20.673439 13.00736 -30.071556 -10.719136 3.7167377 -6.8160467 0.45456237 -5.1377125 2.042552 12.221145 -9.428442 -25.251707 5.610298 13.29799 30.351358 -4.6934047 0.004364133 -16.565214 5.68001 2.0461454 -21.576641 7.390822 -6.0580587 -19.029419 6.6450872 6.2826886 -4.61779 -8.149935 25.97609 8.6384325 -13.617569 7.2094975 3.4358628 20.577887 20.362688 -17.54361 -4.6503277 -22.332449 -5.942296 -23.146217 -10.499329 12.194882 -4.3108773 5.5025606 7.4476476 0.1386651 5.6682544 -10.229365 -11.305881 14.092631 17.95335 18.294441 18.459461 1.0248808 0.35760105 4.7203217 -9.907941 -11.441577 -12.936472 -5.3998704 5.0815654 -7.3737435 10.442089 -14.560877 -11.39205 -0.9991336 21.635025 -12.113065 21.982847 -6.1029835 29.93579 0.088298455 -5.4170094 -31.101645 12.569036 5.960605 13.001745 20.618057	Adenosylcob(III)yrinic acid a,c-diamide is a cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has a role as a mouse metabolite. It derives from a cob(III)yrinic acid a,c diamide. It is a conjugate acid of an adenosylcob(III)yrinate a,c-diamide(4-).
91845743	-2.3271275 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.5200396 4.106867 10.553971 21.65154 -0.85043037 -6.4560146 11.793383 2.688532 -0.27513075 -14.7793 3.5481265 -2.700586 1.7725738 -3.3207421 1.081895 -1.1384791 8.791301 -1.2070712 25.608973 7.9950795 -3.6275063 11.9299 0.5018768 17.737724 0.6898062 -5.222905 11.170491 -4.583794 -2.5306704 4.6861644 -9.418024 0.46202618 6.7073298 -6.562759 -1.3223764 4.1286755 5.726791 -2.313675 -10.260453 0.99626106 5.9700804 -9.684479 5.723725 1.2086356 -8.1484165 -18.997438 14.477346 -2.0348854 2.1492689 -8.80338 -8.832502 -6.0497727 2.8151631 5.634663 -1.358932 12.058992 3.2677805 8.65366 -4.576553 -0.5079725 -1.5093741 -0.9675827 2.2456665 -0.88496363 -6.885982 9.922898 4.7550173 -0.08778374 -4.3583045 11.021787 -0.6258318 -16.698608 -0.21127221 12.198044 5.784292 0.05041632 3.8765008 2.604258 3.922714 -8.300025 8.10163 6.9527082 -3.5782611 17.962603 -11.97894 -5.9654026 5.346371 12.825259 9.763753 12.161689 3.9346685 -15.358564 -4.4087462 6.414083 -23.402863 17.909828 9.2635975 -15.537008 9.214167 -0.7663039 4.587366 -12.976499 18.285799 26.465322 6.083322 7.5749354 -4.065649 17.140242 16.221905 -10.916314 0.7550254 5.993005 4.4381943 26.932388 -7.2063165 -10.398539 18.721073 -15.5276575 3.4320884 12.275759 4.8924313 -11.533286 3.931127 -0.6784477 8.2719 22.538017 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642932 -0.6868724 7.006269 -2.864933 35.146343 8.049345 -11.51324 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.1577635 13.696691 -2.9476357 -0.74036986 -13.8894005 2.8463151 -12.124667 -0.41905314 1.3232124 -5.320441 5.6249433 -11.059363 3.798687 -1.9376395 7.7425303 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699368 1.3115339 2.185042 2.4733727 2.5199404 -1.0915825 6.8574843 15.635999 7.1754827 -1.2477546 -4.081863 0.68873054 -0.17064306 10.499932 2.9981654 -2.3677127 -10.28207 -4.9093747 -6.983574 9.550984 -2.3309739 1.1070943 6.167767 -9.095689 -3.3946922 -3.3173735 0.50391006 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394156 3.0199468 4.5219154 3.552534 -3.9329984 0.7862262 14.385743 -0.6558532 -16.437561 -7.2368507 -5.5332346 -3.2487826 -1.653499 -1.4371341 10.916009 3.7739244 1.395242 -8.576841 -2.7598069 -2.56999 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.81221 -0.49395967 -18.430033 -8.990499 4.9973626 -9.8645935 -7.6710334 3.9322753 -0.3099744 2.2364058 -5.4616184 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372953 0.26779562 0.45074916 19.158459 18.623842 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904694 -4.686495 1.7264681 -0.6336344 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.009166 3.9618795 -6.2984996 21.25006 -1.1056294 5.56125 -16.945242 -2.0470057 -4.920011 9.9335375 4.575466	Beta-D-Manp-(1->4)-beta-D-Manp-(1->3)-D-Manp is a mannotriose consisting of two beta-D-mannopyranose residues and a D-mannopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-mannobiose.
71306372	78.8364 167.55685 -46.97153 9.777001 13.0100155 -157.33705 -0.3613665 130.98515 143.432 25.097357 76.75573 -112.73465 -0.17516163 218.95479 13.075866 -29.842863 92.35398 3.8211718 -284.1067 155.74573 -86.097755 -134.83679 -135.02194 -58.557125 -110.09684 -16.67343 -10.037248 140.21443 -32.185783 -119.25239 -0.44408226 21.461287 55.812492 98.4745 158.83727 37.756226 38.992672 103.06026 -48.636127 -57.74354 -38.23479 84.578384 12.177031 -82.804276 -100.395294 5.3533964 44.685184 5.3043756 34.11816 31.129948 127.79811 -80.18362 52.045086 85.62079 90.09522 -83.39231 -39.44775 -72.2371 -113.950066 -34.722534 20.516571 -9.578139 46.20642 116.402 -80.880035 11.159841 5.417834 82.30823 64.27093 -23.253574 24.724346 41.043358 -121.17273 43.06158 -4.4450016 -5.7160935 -156.48108 123.67334 82.639336 82.251724 -58.140728 -110.69473 56.991608 57.448463 -58.127365 -30.977156 132.43913 39.041763 113.28928 -117.21729 -47.763382 10.478361 40.52203 26.464336 -70.81532 27.471895 104.13977 -37.12893 21.115896 -26.856142 15.117002 -11.118045 -165.60097 -25.545454 93.26098 -7.413783 51.446507 -79.3504 8.1464615 132.90338 -95.44047 -20.081297 -12.6708145 -9.616617 137.47049 -45.38492 5.771829 -18.96762 109.869896 79.17657 118.557205 -0.85310495 -226.77568 -46.761707 113.88802 -181.69156 209.98724 72.63124 -11.232235 133.70427 90.69241 28.236189 -186.30182 155.15167 254.45941 20.267847 149.37157 29.115631 132.53096 202.43274 32.409584 -41.888096 -9.137909 79.095345 236.83395 -55.465687 -45.43168 214.27516 -132.79347 14.925545 128.32967 38.323677 -259.95804 -26.448097 -36.31786 49.60477 178.21397 133.82832 110.75972 -89.210846 -119.31089 -18.836458 -256.87604 -17.293259 35.24588 -118.39983 260.4272 91.7189 -125.704384 -49.411118 67.12412 36.074852 123.9438 -64.04772 2.9036741 -45.982243 162.94225 83.98468 73.90508 93.83179 -21.865652 24.324434 -36.97136 -11.693499 90.27145 -53.430977 -5.3419967 -32.27169 9.994078 -53.767727 100.66326 49.703312 12.012971 -29.009632 -49.05696 87.787704 -6.64441 -66.894646 -68.44937 24.377996 -33.101646 -91.051384 67.57609 99.142975 97.79606 72.456215 24.768494 -89.27851 60.018753 101.01164 75.128494 31.742516 -51.444386 74.864655 -15.586525 61.09933 16.00795 68.1452 23.863329 -68.61231 -62.28705 -142.71439 -68.63297 26.153204 -95.05594 -124.622925 -53.883068 -56.630344 36.66955 -71.20393 22.010447 85.45647 13.0213175 21.12215 -67.87714 -10.523053 110.378624 -0.1136185 -33.05517 -47.61498 28.73393 -103.81312 -76.966896 -18.653454 60.703114 -41.209446 42.99273 -44.0949 -29.304085 -18.13848 65.93715 76.55499 34.458157 -3.3601332 -6.6361623 95.39314 -5.473814 -176.33781 -46.491383 -12.824325 -43.26057 -32.18151 -66.1654 28.643484 -23.91291 -48.65684 28.585571 -12.132568 -1.8838611 -5.0492306 44.69416 46.438934 52.768482 -65.0842 155.06213 48.4255 39.753185 -96.152885 5.5482535 12.292674 14.619902 -108.27768 -76.558655 31.432486 49.01292 -142.51254 -36.89511 -50.284267 78.29012 -18.24017 -20.430216 -84.62896 190.21104 -64.56238 5.9972754 -107.82692 -60.689598 15.360742 6.5210342 67.942894	(dT)20 is an oligonucleotide comprising twenty deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 5'-end residue and a dTMP 3'-end residue.
7298	2.9710083 1.7656535 -0.2134934 -0.65487313 -1.0747354 -0.5842118 -1.4372425 0.09501187 -0.85328084 1.7033277 1.4656813 -1.1994227 -0.94915676 2.1522865 -0.238197 1.0723705 3.0107043 -0.44101185 -0.85113883 1.7876135 -1.5888641 -0.20301598 -2.5234993 -0.37924373 -1.9911313 0.66928685 0.82753026 3.4035864 0.43102565 -0.6299616 0.81522924 1.1208184 -0.20617922 1.7467654 3.6556149 -1.154287 -0.11643654 0.33149987 -0.2965119 0.08664051 -2.6781933 0.17709616 3.1925504 1.0407295 -0.04396917 0.13154718 1.1362146 -0.48379236 -1.6666372 1.2334236 1.6810971 0.048811913 0.15486029 -0.71200293 0.28002203 1.9454712 0.5253888 2.1965184 -0.78338325 -0.03639912 2.2640045 -2.0929506 -0.92130506 1.8340404 -0.37683833 -0.06337215 -0.35161135 1.3709927 0.39042318 -1.4418436 -0.85544646 0.97237384 -0.2076036 -0.34559414 1.1200758 -1.6491684 -0.33640537 3.33119 0.8520692 0.6968802 -1.8656719 -1.354714 -0.743238 2.670504 1.7747785 -2.3610404 1.1911757 -1.8634949 3.778538 -1.7726753 1.164988 -1.3289962 -1.2976344 1.2244458 -0.98287237 1.8588104 -1.0169805 -0.7537918 -1.4164405 0.049527854 0.66472906 -2.4224126 -2.8943698 0.031107977 2.5509977 0.6937025 -2.5002894 -0.5190583 -1.7357547 1.7786554 -1.445078 0.5977968 2.5536532 0.3777504 2.5922458 -2.4101362 -0.16604835 0.020492155 2.21286 2.1424174 -0.07022099 0.749354 -1.2611598 -0.40989494 1.5624537 -1.8577828 2.0792637 0.6731097 -0.95006627 1.8972155 0.56142175 1.7064226 -3.782464 2.0308962 2.9581523 0.26211402 2.088651 0.42997006 1.3526617 2.112754 -0.56827784 0.07504669 0.6412405 1.4823581 0.2144659 0.11409897 -2.2968843 3.1012506 -0.43163264 1.1206523 -0.8011898 0.58140975 -0.9888477 0.6745654 0.5356091 -0.83700234 1.5609076 0.82616186 1.7849809 -1.2351822 -1.9059794 -0.3089629 -2.6749933 -0.95248854 -2.773094 -1.7970829 2.9153996 0.83722657 -0.12261382 -1.0906235 -1.9459202 0.22785644 0.9112646 -0.36251667 -1.0328729 0.013702421 -1.145778 1.9572086 -0.9961894 0.84467006 0.0012502968 0.55238163 -1.7534977 1.1126075 1.1475445 -0.5789092 1.3584983 -1.3099456 -0.5143354 0.8870438 2.1772232 1.8478845 2.4841335 -1.4209595 -0.7585336 1.722578 1.1730276 -0.45329762 0.52904624 1.3854618 2.3723896 0.25418568 1.2895103 1.6915151 1.5795294 1.6814655 0.3027122 0.18930256 -0.52507645 2.6281593 0.8590734 -0.7571186 -1.1077024 -0.08267015 1.2960836 0.7925645 0.12315554 -2.4689252 -0.8471899 0.21954805 1.9734242 -1.4928868 -0.18711342 -0.79157996 0.9695776 -1.6428853 -1.6215312 -0.52705365 -0.76657736 1.3528361 -1.8917761 -1.7883288 1.5015098 1.2830031 0.03783551 1.1621588 0.55686533 0.52643627 0.1504124 -1.8521059 -2.0723495 -1.5139967 -1.6335273 0.57953256 -1.844021 0.5771566 0.7287594 0.792777 -0.9432132 -0.89760244 1.3454067 0.5159094 0.7169665 1.3631221 -0.04959105 2.551559 1.1728837 -1.698096 -0.7064889 -0.4805982 -2.531366 1.1009917 -0.9624188 0.110090084 -1.8268044 -1.3612278 0.24641305 -0.98488176 2.313196 1.550632 -0.43025547 -0.0505794 -1.1053126 1.042218 1.9743268 -0.7909784 -1.5975018 -2.1265812 -1.0210081 -2.05503 -1.696571 -1.691192 -0.39829493 -0.2787729 -0.019917965 -2.803951 -2.2209938 -1.9237869 1.8668071 1.1403081 -0.12029733 -0.5738381 2.1882982 0.42747873 -0.42888635 -2.6671927 0.36422148 -1.0545323 -0.4538136 1.955543	Cyclopentanol is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.
86289517	-1.1641515 6.534711 -3.7576683 -2.0459523 -1.7785609 -5.332543 -6.1139665 2.1103523 -2.164233 1.6293762 4.1605544 -4.856036 2.3454828 6.1724377 3.4926379 -1.9231602 2.6658618 2.3695774 -7.520128 0.9405576 -2.9249744 -2.5007668 0.4150207 -7.288589 -0.7688413 -2.722303 0.1574405 6.4250035 -2.7268457 -4.395594 -2.161245 -3.6485734 4.0548453 3.646401 1.3661442 5.7858257 2.5953348 2.407742 -0.36894888 0.8334097 0.77816963 1.833781 1.3334122 -6.6371 -2.2544544 -1.3623844 4.915491 -0.37354925 -1.144449 2.2290077 7.5726013 -2.0250213 3.7098577 6.3546352 -1.053557 -2.8370314 -2.3167493 -6.15515 -4.4350224 -1.1703358 0.83031034 0.29906937 -1.2824255 2.5295517 -2.989833 2.1826925 0.036205612 2.6944153 -0.4500613 0.9972959 1.5913215 3.5763493 -4.636279 -2.3056161 -1.5619116 -2.0043828 -5.76779 5.1393695 8.1419735 6.1011853 2.3022642 -4.554482 0.23603533 3.0117235 -0.95413846 -1.4162259 0.84434307 -2.2141743 4.086313 -0.53548634 -2.1060429 -2.4978573 1.6011977 1.8553222 -0.83420944 3.2377079 2.340019 -0.58185077 -5.659674 -1.8546407 -1.7156144 -4.737811 -6.59455 -3.107408 3.7854815 0.5158728 2.5538108 -5.0562396 1.6493945 1.5829134 -0.18515374 -4.112258 -6.466072 -2.133985 5.826459 -2.9930325 3.684812 -0.16982773 2.1948643 6.544981 3.8079934 -2.2718678 -4.3822494 -1.8271573 7.5351334 -7.206208 6.5592737 3.5585122 2.3835084 3.9991 5.244512 -1.2935095 -9.29871 2.8450077 7.89724 3.060768 -1.3632467 -3.8763585 5.060354 8.531863 -2.9145317 -2.3473444 -1.5794635 4.5968456 8.5947485 -6.893246 -1.6330457 2.6965086 -5.5603604 2.5106306 4.4416275 -2.390336 -15.126379 2.0286834 0.53679955 -2.3537803 6.288903 1.7338006 2.476244 -7.3048267 -2.8847108 0.36839095 -4.737036 -2.789986 5.0680847 -3.4708579 6.9979076 5.42869 -6.102848 -3.4923046 -1.1740997 1.4613408 5.9454513 -1.2705278 2.6025069 -3.098741 4.8172274 4.123768 -2.2979386 1.3166196 5.907323 -2.050511 -5.398672 -3.7136276 4.539003 -4.0275674 -8.7752905 4.6176624 0.30401552 -0.10429535 7.1901217 2.3472204 -0.1331984 -2.0476785 -6.046383 -0.8634518 5.9244347 -1.6874945 -1.2725939 -0.04432357 -0.6075888 -8.347567 2.082174 5.093003 0.20042622 1.0673438 3.3895273 -5.5273232 6.2307696 2.8035681 -2.4424427 7.999658 2.923506 -1.3555154 7.48295 -0.48948395 -1.0482388 0.9099847 0.40371767 -3.0374484 4.053452 -6.02709 -6.3410306 -2.9154587 -9.666602 -0.068899505 4.8069134 -2.459717 1.8048781 -3.4416423 1.8869944 9.021534 0.61827594 -3.3979657 0.026450463 -0.33573455 -0.68805903 -1.1851496 1.1015289 -1.8398062 2.51712 -4.451849 -3.1566207 0.0021838546 -1.6585774 -3.5138 3.9609573 2.6156087 -3.4866064 4.3944745 4.9341483 5.5501013 1.8348533 -1.1636744 -3.692448 -0.488076 3.807603 -5.4032907 1.1444495 -7.0439005 -0.78567225 -5.3243637 -7.608111 1.4021988 -7.8636026 0.6869894 -0.39163506 2.7187018 2.485659 3.1565018 2.7943764 -1.3522726 2.0577455 10.328791 6.078836 -3.547634 4.7477865 6.082458 0.23216242 -1.7635483 -9.280332 -3.6821494 -6.4194794 5.3331833 5.264344 -3.9342184 2.2226887 0.6785927 5.485441 -0.7710167 3.8937716 2.3557324 7.70975 -2.054113 2.0697176 -3.9187996 2.7108252 -0.43588406 1.2015175 4.5947804	5,10-dihydro-9-dimethylallylphenazine 1-carboxylate is a monocarboxylic acid anion that is the conjugate base of 5,10-9-dimethylallyldihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydro-9-dimethylallylphenazine-1-carboxylic acid.
53356720	4.3499165 27.505281 8.780331 -15.036487 5.302791 -44.12432 -1.0083648 13.057224 6.3674903 10.757274 12.1184225 -28.79647 -12.831959 8.823238 2.2917278 -7.6521916 2.8141952 -0.5074632 -55.852753 17.696762 -25.588297 -31.343939 -14.779967 -33.430416 -22.60535 22.638767 5.798666 24.545559 -9.400991 -20.284054 4.4309645 -10.1069145 2.0540388 26.443295 40.446 12.766713 -14.367886 40.794437 -5.810267 15.223125 -24.267904 -13.806771 -8.551825 -6.6532664 -28.67581 2.0613773 -4.8666005 15.79465 -4.511692 40.862354 28.926357 4.8884478 24.072603 12.469301 35.244522 -14.567496 0.55088294 11.926951 -7.5418057 -11.227191 3.7726364 -35.619022 10.841571 37.03801 2.1225827 1.4632316 4.7830815 3.487821 2.0407329 -13.07655 1.0994897 5.6302333 -25.616348 20.39603 -3.5911565 -3.857397 -25.99253 26.807755 2.0982113 7.9367 -25.987282 -17.7646 -4.541981 17.55901 8.674085 -6.3935432 25.553207 11.951824 36.655174 -15.283798 3.0355668 5.6574974 10.745025 0.7116041 0.9566615 -2.6288054 18.432657 2.7310534 11.815508 11.590201 27.05476 12.970624 -30.761621 -5.5619416 -2.0584717 9.495251 1.2946246 11.58505 10.4023905 24.650633 -22.853592 14.220148 -11.270528 -4.3451962 25.189476 -15.878796 -10.097811 15.045905 28.99231 29.202719 36.500206 12.709063 -39.597683 -4.952807 13.978452 -51.988396 37.29821 37.020596 -16.971401 24.949623 24.540846 -3.9999201 -25.206486 28.493473 47.92266 -2.7286005 18.577198 -1.1532427 48.649628 14.742175 -22.522978 1.5108443 6.198712 15.394042 54.42208 -39.407394 -19.542097 43.51641 -33.613537 6.800191 23.700825 5.605885 -31.808708 11.082672 -10.582575 17.354727 40.698498 35.805466 54.137905 -9.62396 -41.548817 7.2636695 -26.778503 -15.217369 22.154097 -1.8535886 55.077618 23.949371 -23.019915 12.887003 19.72318 37.793964 9.543926 -3.7702396 -9.452535 0.5792126 46.885124 28.624954 -27.682644 -28.644653 -13.680916 3.9092066 -24.757193 4.057053 18.526516 3.0712223 6.266752 -11.89805 16.509129 15.677534 14.9642315 35.509007 -0.55319375 2.5885682 0.6543033 15.833724 4.6139035 15.029157 6.8135114 2.338809 -13.126725 -3.3730035 17.84361 23.356976 15.605782 -13.093174 -2.5733447 2.9585652 5.6591873 15.855361 1.135665 -4.7036123 -1.4359419 -16.767342 -8.8053055 11.661062 -19.580534 2.4195247 28.662882 -17.872179 -12.402953 3.4260783 -8.029704 21.88556 -40.311226 -13.39494 -24.460398 3.8191757 -7.1900053 20.593487 2.1920638 9.603661 -10.454409 -2.6898842 -1.1614758 -2.0465345 38.879925 -0.45682815 -24.40716 -5.4672437 -7.1291475 -9.3442745 5.3094254 -7.6649694 25.884346 9.695169 1.4757943 -16.963915 -9.348838 10.801043 17.305082 2.908558 -9.212604 17.653685 11.82438 8.475913 8.992966 -36.826157 -21.748602 2.5367842 -5.690796 -17.3848 1.6944971 -9.343906 16.52579 -3.731689 13.736109 -8.137589 27.982994 -11.045482 -7.1800942 -4.866707 0.7032908 -1.4236121 27.639978 43.901825 -12.31615 -24.639019 23.132874 0.519262 -2.8695858 -10.790189 -6.8935647 -4.3295956 33.687458 -5.8406897 -4.6289406 -8.633764 26.659872 13.914901 19.979088 -6.449108 37.511242 -7.870113 9.252565 -35.52081 3.203588 -4.297246 22.34219 16.396362	Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0) is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group attached to the mannose residue (at the 6-position) and a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the C18 sphingoid base, and hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/2,3-OH-26:0)(2-).
76963226	-1.0891447 4.8324957 -2.2631378 -4.292008 -3.0901146 -2.1323633 -5.5759997 2.1600034 1.8480427 0.97830063 4.638038 -6.4801435 1.4267772 8.91427 1.7973667 -3.072128 2.127638 0.34088203 -8.937731 2.521716 -4.739258 -4.927806 -1.7790433 -3.483187 -4.9682703 -1.2517617 -1.2496371 6.6037636 -3.1917617 -6.557413 0.85169804 -2.741398 0.5827462 6.394023 4.25091 4.8576326 0.8041451 2.2386055 -2.1074896 1.0682971 -1.7229707 1.6867222 0.98459345 -6.633855 -3.3652072 -2.884562 5.291612 -0.8042481 -0.7344564 2.1679971 7.7502446 -2.552741 3.774725 5.4925275 -0.33138976 0.3687624 1.926111 -3.5263572 -3.4180317 -1.3706586 -0.21617776 -4.184825 -1.6741352 5.087832 -3.8445718 -0.5847676 3.1516762 4.9560733 -0.6266703 1.7115964 -2.9311888 2.144583 -6.392896 -4.2944155 -3.0666642 -0.14137675 -4.1208944 5.390062 5.4149237 9.600502 1.4958707 -1.758651 1.4220078 4.247932 -0.42666304 -0.24047565 1.302511 0.4811071 7.2700796 -2.8475983 -5.5956726 -2.1059487 -0.9126108 -0.053351924 -0.6593817 5.4405446 3.1052277 2.908277 -4.075219 -0.04233052 -1.0712297 -6.5982323 -3.8722072 -1.752113 2.9479022 -1.0526891 2.129976 -5.078698 -2.8886082 4.9564056 -2.1857038 -3.5579133 -5.7998476 -2.7521207 5.369882 -0.020685397 3.1604936 -0.7317499 3.5499794 5.42625 4.9599867 -2.8692448 -7.3898497 -0.74903584 6.470864 -7.3048115 10.308414 3.1124313 2.9335003 2.6997168 6.6038837 -1.0098157 -7.7187505 2.8321633 8.091926 3.6598494 0.61173046 -0.3624131 8.020175 7.9900723 -3.175817 -1.1006856 -5.646628 1.5379467 5.102034 -8.168732 -3.6646903 3.1852746 -4.710666 0.07835896 2.243723 -0.6717434 -12.814493 1.2140698 1.0671234 -3.22521 5.7068653 2.870748 2.7234533 -6.906641 -1.413796 0.7567693 -5.6417875 -2.0108917 1.4353203 -5.964314 9.091722 3.1485252 -4.0490265 -1.9418428 0.42096162 0.8817805 4.8891745 -0.60414785 0.118576765 -5.3202953 2.3653564 4.2253733 -0.64191103 -0.44316173 3.1619499 -1.2554203 -2.1174703 -2.006993 4.4185557 -3.2066453 -6.4628553 9.235325 0.4162081 1.9514446 8.7044 3.5817592 -1.0265718 -4.1026363 -1.041852 -3.590627 2.1000967 -1.5263795 0.40496802 -0.7620347 -0.8673653 -3.1885703 1.4062793 7.3588915 -3.38961 3.7078495 4.300183 -2.3668256 6.240256 4.5303073 0.4410212 4.1010528 2.3209157 2.6493893 5.0477138 1.5423425 -2.462041 4.6754827 -0.013311267 1.1791615 3.3449607 -10.969085 -6.557458 -1.1574609 -8.482823 -2.3030777 5.8022146 -2.7579675 0.30987868 -3.6737432 0.2609827 8.336471 -0.43448323 -4.873359 2.6472776 0.8959132 3.029405 -0.31684157 3.6294315 -0.744052 0.6888323 -1.8475412 -3.450849 0.99907434 1.287775 -3.8264012 4.7120223 4.005076 -2.6481814 -2.382808 4.597143 1.812156 2.0140753 -2.0734365 -4.152765 2.038952 2.5218372 -3.6622438 3.0423777 -4.17693 -0.4782046 -2.061784 -6.412572 3.743496 -3.3509712 -0.15229568 -0.7131587 1.2640047 1.8059682 1.6222508 3.7269921 -1.5076053 1.4820602 9.085894 8.96142 -4.5626054 5.629284 3.4168575 -1.6445103 -3.0338414 -5.100626 -3.81896 -3.759694 5.396008 6.549162 -2.5836902 -1.0673232 0.6597784 3.176665 -1.7098333 6.189661 1.9375008 7.4898515 -4.135721 -0.82097805 -6.6705747 0.02628544 0.9663352 0.009409655 4.745873	(R)-imazamox-ammonium is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazamox with 1 mol eq. of ammonia. It contains a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox-ammonium.
5284570	3.4928255 5.155619 -2.9586291 -0.99983746 -2.4224095 -5.648553 -6.455643 0.16608681 0.90540886 3.1477597 4.940128 -4.9951406 -0.21687794 11.167473 2.116413 0.6479339 8.8993025 1.2192117 -6.4593735 5.3480024 -3.9693964 -3.4167142 -5.263143 -2.442128 -2.3208992 -0.419119 -0.30036524 11.016985 -1.824774 -2.0307786 1.7772926 -1.3271106 2.4503825 4.8526173 5.197702 -0.35841417 2.4100125 2.8172188 -3.1396468 -2.008974 -3.843162 1.4221756 6.182558 -3.3753757 1.1402253 -4.0137243 5.2635913 -5.062231 0.09088264 2.7832112 4.581088 -2.9927351 3.1198502 -0.028251477 -2.1699839 4.5925765 -3.8193872 0.46845937 -3.2616973 -0.6496032 2.0748153 -2.9043398 -4.4250126 6.3547373 -0.5952231 -2.4067783 0.26206076 3.5429277 0.25932294 0.6924788 -1.390566 0.5948698 0.09057999 -1.1736935 3.5068672 -4.120054 -3.0574625 9.983819 6.6633625 6.4991136 -0.47959116 -3.223536 -0.52657664 4.104307 1.0540955 -5.2901087 1.4830768 -4.313779 10.439834 -6.095167 1.5566286 -2.835608 -2.5330482 0.43932277 -2.567897 4.9340587 -2.8310149 1.4456172 -3.9823942 -0.73485434 -0.14270556 -8.65235 -7.850446 0.17618531 5.402096 3.6495543 -1.4976116 -6.021266 -3.2024882 2.601946 -3.2791445 -0.5072876 1.8400539 -1.6849725 10.135589 -5.0710835 0.31999445 -0.3513909 4.582314 5.634027 1.1760592 1.077247 -4.065216 -0.9561058 7.796989 -8.159644 7.3177238 3.8581095 -2.6200106 6.314869 2.528349 1.3803341 -9.140856 2.335441 9.830136 3.5585792 2.9324546 1.5688105 2.7743075 7.238123 -3.0709476 -0.60764146 1.0129112 3.6931036 3.35303 -1.8823225 -4.174049 4.008817 -4.315225 1.132875 2.265626 -2.3078885 -8.56042 1.4815886 -0.9034273 -1.1631552 4.5639086 1.4250838 2.1413124 -4.7110066 -4.6968017 0.8074849 -5.987684 -3.4706905 -2.526705 -3.8083868 9.356431 3.8519511 -3.533166 -4.414346 -2.0383775 2.627305 4.4002314 -0.907205 -1.2676852 -0.94759005 -0.9430536 4.1347284 -3.2010264 4.6403346 2.3665662 0.9654484 -6.8774137 -1.8812301 4.4967113 -3.1593032 -2.118635 1.856135 -0.38722494 2.7391317 5.137009 0.9215705 2.6136153 -1.0406095 -2.705049 1.4291039 4.521753 -2.205064 0.54743207 2.8186886 5.308255 -4.824871 3.429517 3.3796303 4.3254724 4.0723476 2.2113788 -2.4688692 1.7883129 3.8857505 0.014624989 1.142074 -0.9844166 -2.2857103 2.2019923 2.1006393 1.6830392 -2.1664429 -3.1092014 -0.60021544 5.2253184 -8.322107 -3.2552588 -1.6427605 -2.3911011 -4.9848714 0.49626362 -3.1818492 0.9991741 -0.6186683 3.1799636 1.6452811 4.8483853 -0.25029832 -0.001292795 1.7062181 -0.079477094 1.8213856 -1.1149119 -3.875518 -2.7372165 -7.442343 -6.7908425 1.0772808 -2.0160499 -2.0066187 1.3542438 2.9576082 -2.3274102 -2.3681254 3.4946542 5.401617 1.8689557 0.83203185 -2.041964 2.3800416 4.6174793 -5.6075225 0.75004166 -2.4631457 -3.6180995 -1.1823299 -4.1819634 0.72008437 -8.071152 -3.2265062 -0.66857266 -0.81948954 3.5897782 3.5714967 1.7556129 -3.2057383 -2.2680535 8.810348 7.2452197 -3.1934664 1.0432013 1.714434 -4.0638247 -4.428511 -11.437698 -4.1425395 -5.0775094 4.3255825 2.2663655 -6.707332 -3.611348 -0.41925603 6.943933 1.6706681 0.21025229 -1.4984347 10.47766 -0.605153 -0.588831 -7.605236 2.5018127 -3.5074134 1.5475087 5.090983	Hydromorphone is a morphinane alkaloid that is a hydrogenated ketone derivative of morphine. A semi-synthetic drug, it is a centrally acting pain medication of the opioid class. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is a morphinane alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a morphinan.
10253	-1.0672429 3.0533483 -1.2843008 -3.5551927 0.752729 -5.1294417 -2.200682 3.20815 -2.4557273 1.2081393 2.65966 -3.1257367 0.9685881 0.6900857 2.0971515 -1.8913102 1.9411227 0.40835038 -5.6376595 3.4450579 -3.025773 -3.1499918 -0.36423486 -5.7351766 0.58927745 -0.25782934 1.8144987 3.3979845 -1.7094033 -3.8840542 -1.255146 -1.7200067 1.6769363 3.2977304 0.003929458 4.1137676 1.9372343 3.3932347 0.3426651 3.0338852 -3.3422894 1.4525189 0.8292588 -1.6421994 -3.4514065 -0.62669814 3.1976297 -1.084105 -1.0386652 3.4813888 4.481059 1.4075339 1.582247 3.1659708 -0.23538743 -0.80013084 -0.695615 -1.8933266 -1.9708251 -0.8769214 0.042320102 -1.2324438 1.3792222 1.7361333 -1.8566848 1.4952893 0.8264268 0.64432704 -0.6225291 2.131232 1.4536943 2.1510417 -2.670106 1.2844317 -1.669008 -1.500668 -3.2548347 1.9704864 2.787646 3.9652352 -0.71094096 -3.7684145 -0.44615892 1.6775051 0.30949098 -2.5321836 -0.8808829 -0.24964431 3.7805924 -0.583732 -0.64585936 -2.3356009 0.049768955 2.777666 0.5711136 0.34575832 0.83384514 -1.6625834 -3.9512446 -0.39900765 0.07006566 -1.2696741 -4.055772 -2.4981618 1.9108433 -0.02564942 -1.6797693 -2.2896962 0.6089096 0.7121501 -2.0001295 -2.3690486 -2.9940255 -0.508729 2.7371976 -2.4949517 2.0376043 1.6222506 -0.40638965 3.9027326 1.2716999 -0.69089675 -2.9661992 -1.2024641 3.6290448 -3.5853996 3.2511911 3.854476 -0.86825943 1.0350138 3.8070285 0.62224483 -4.5829444 1.8947058 4.004005 1.5652257 -1.7762184 -2.9582736 4.3387175 2.73603 -0.8473404 -1.4669445 -0.31765634 3.3475485 6.133833 -5.713668 -1.2434641 1.7695867 -3.7128906 1.0200936 5.0027285 -2.9035099 -6.0319233 1.7887535 -0.90204924 0.40984935 4.0361266 0.7868465 1.5789063 -4.0909696 -3.9754267 -0.5974857 -1.9083843 -1.819442 2.8507674 -3.269322 7.6126847 2.6653638 -3.4901462 -1.9825702 -0.9859698 -0.31096596 4.332855 0.25582752 1.8910576 -1.4429101 4.257144 2.2894924 -4.3711514 -1.536497 5.3326797 -1.7582383 -4.523817 0.88405764 2.908039 1.1639138 -4.040404 1.0575267 -0.5585355 1.7653096 4.422329 0.1883383 0.48319292 -1.6445756 -4.1928062 -0.31463075 3.60092 0.9298929 0.19111007 -1.1832621 -2.1988442 -4.598076 0.8699268 3.4183888 -1.362971 -0.83912665 1.9650586 0.17694557 3.8726385 2.6411664 -0.01576005 3.4274592 0.5859063 -1.0199456 4.1195 0.15561098 -4.129073 -0.15430748 1.099543 -1.5725973 0.8287385 -0.6645341 -4.1643286 0.6764624 -4.7518454 0.6228884 2.4003334 1.3339498 -1.5475464 -0.99323857 0.72370553 3.840311 -1.8097423 -1.347306 -0.86600393 1.0253104 -0.4278251 0.110047825 -0.3870828 -0.6046842 1.160344 -1.251708 -2.480994 0.68940574 0.5212765 -3.212055 1.2735791 -0.2361824 -3.1185153 1.8358408 3.9967656 3.2085083 0.591516 0.2292818 -3.1303327 -0.31448826 3.3867779 -3.1090035 0.79912126 -3.1521072 0.20187166 -3.8449073 -2.6433656 0.63105136 -3.0453172 -0.6156653 0.37070045 1.367032 1.7959937 0.8581989 0.7335961 -0.012507297 2.6245928 5.732603 4.702945 -2.5987668 0.18410826 1.8625802 -0.88086677 -0.24389085 -4.8497605 -2.4980817 -0.9836023 2.3439162 2.968643 -1.9075711 2.4465516 -0.3776009 3.2842033 -1.2564858 4.134318 -1.1687398 3.9084136 -1.2861129 0.22955997 -4.2133245 1.9116253 -0.35618246 2.7612925 3.3067036	Salicyluric acid is an N-acylglycine in which the acyl group is specified as 2-hydroxybenzoyl. It has a role as a uremic toxin and a human xenobiotic metabolite. It is a N-acylglycine and a secondary carboxamide. It derives from a glycine. It is a conjugate acid of a salicylurate.
3341097	0.11780788 5.129747 0.19507957 -5.4421773 2.127276 -6.9402676 -6.201036 5.7442555 -6.818423 3.6028368 6.4969754 -7.860855 1.7470924 1.1336854 1.5684083 -4.496377 0.5208149 4.241372 -10.049626 1.4447446 -5.7325172 -1.9216583 1.7746375 -11.306022 -0.06908274 3.7096071 -1.2936666 8.836486 -5.0279675 -5.6914525 -0.7334518 -4.42303 1.4975146 4.447508 2.5342677 5.6943173 -1.608895 10.19502 -0.9978516 5.426632 -3.42742 -3.1626394 1.4275402 -4.0338945 -7.14451 -2.23859 3.2566638 -0.26295558 -0.8070042 4.8867207 8.309614 2.4906237 5.2757936 5.1975465 0.8616557 -5.6084113 -1.1633111 -5.046558 -3.1137981 -1.1337925 -2.4312537 -5.883224 -0.609639 8.394586 3.0917249 2.0538816 -2.324625 -1.6430856 1.3356965 0.51244086 -0.5923082 0.5199342 -3.6980097 5.2598586 -2.3525488 -0.67154884 -2.8364244 7.196546 3.7873363 4.852581 -2.4769545 -3.092555 1.0140429 3.6391063 -0.33454764 -0.856796 3.004929 -0.13190566 10.980257 -4.4549885 1.1734909 -0.07066105 3.3453984 0.4199234 1.7027856 -0.1878592 1.0525976 -0.5020623 -0.2609957 4.334594 0.56826895 0.7077335 -5.439641 -1.8029054 -4.5813117 4.541001 2.027151 -3.5658433 3.9629185 5.884913 -3.7681024 0.991162 -7.9169893 -2.153497 4.489412 -2.3616729 2.2414815 3.347149 3.9317534 8.643202 7.5258417 1.7322333 -7.053094 -1.2923617 7.674817 -13.303008 5.729529 9.843493 1.930537 4.1842875 10.60569 -4.0624895 -6.6958747 3.2130697 7.5039096 1.2167544 0.656911 -2.0156953 6.820529 2.6791625 -6.222654 0.8066761 -0.7277402 5.4997544 12.806876 -12.268223 -3.4373941 6.3335786 -8.293924 2.690284 8.315527 -3.6944556 -11.451974 2.863344 -4.662845 2.9478061 5.095307 5.3240175 9.577318 -5.4050274 -7.171153 0.6272383 -6.263086 -6.499569 7.9714355 -0.40635756 8.932788 8.910937 -5.1318774 2.176948 2.5147097 4.262583 2.1388571 0.97531354 1.2879943 -2.9192357 10.623828 2.5947437 -12.611008 -8.973767 6.7777104 0.68924415 -6.101153 0.571248 6.75927 3.4140716 -6.5672565 2.210601 1.0139802 5.966273 5.595237 5.696679 -2.1541054 -1.8158021 -4.025359 -1.0744418 3.3477144 5.002565 2.0241234 0.5220086 -3.6972997 -7.2014203 3.5484476 3.996848 1.5940406 -4.109292 1.1704214 -0.27258927 4.132233 3.1603017 -4.1162353 3.869703 4.3843346 -5.0211086 3.9571946 0.20201546 -6.8940716 0.35214743 4.860055 -4.063783 -0.5159628 -1.4206563 -7.7022395 0.081513196 -15.777044 2.1276941 1.6346935 -0.7097391 -3.5954225 2.6653044 1.8934555 6.984903 -2.3500233 -4.613814 -1.6544855 1.1242647 5.6465697 0.5626596 -1.7077795 0.4901503 -0.63129544 -4.699053 0.8269344 -1.4377592 0.7036469 0.38467458 4.407147 -1.5176739 -6.1358256 6.7118244 4.287 2.6890213 1.6543216 -0.78518957 -2.0405579 -1.6895125 5.6472244 -6.7146583 -3.9813306 -7.120776 0.42501467 -5.187457 -3.958451 -0.72901285 -0.1447472 -0.84501094 -2.9280493 -4.046132 5.2017317 1.6085927 -1.66912 -4.5530586 2.6231098 7.194709 6.2528024 3.5657525 -0.85393435 0.68700385 5.1265273 -3.6589818 -8.241729 -6.4075933 -5.4782996 2.448837 6.86802 1.2948585 5.6399293 -2.025628 6.8562317 3.113055 6.872689 3.561226 7.3154917 -1.307361 4.121913 -6.1782804 4.6030297 -0.3448335 3.2292001 5.9876585	1-naphthyl tetradecanoate is a fatty acid ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the phenolic hydroxy group of 1-naphthol. It has a role as a bacterial metabolite. It derives from a tetradecanoic acid and a 1-naphthol.
7048533	0.20007876 4.198324 -3.4184089 -0.5836657 -3.4911387 -3.505353 -2.9417071 1.8533626 0.75697577 3.2640662 4.4350376 -3.0386755 -0.07956505 3.070423 -1.1735642 -2.317955 3.0472665 1.607188 -4.937255 3.9184244 -4.3723135 -1.961441 -5.9556217 -2.2341964 -3.570905 0.19202843 -1.5217884 3.5391054 -2.391813 -5.8740444 -1.4791447 -1.2442254 1.7101508 5.4968805 3.757647 0.92689335 1.9434379 0.22461748 0.6977865 0.12358505 -1.9015182 1.6461475 4.365293 -0.08574118 -3.9726474 -0.40786636 4.473665 -2.5126288 -2.924069 -2.5939672 7.2117834 -1.5290495 4.1836567 3.1968415 0.4511943 3.1977904 -1.2259765 -1.7886147 -3.0150454 -1.0598471 2.461067 -2.4884613 -0.37406045 5.7987175 -4.14694 0.5501795 0.7588443 1.4963342 -0.3806478 2.2593107 -1.1230476 3.2281406 -4.2120667 -2.6297252 -1.9156032 -1.5223207 -4.6685767 4.047587 4.853074 4.9227324 -0.075023696 -3.2105727 2.67179 5.684663 -1.4831316 -1.531528 2.6163404 1.5540302 6.946309 -4.668692 -2.47401 -3.0767179 -0.9487039 1.4968985 -5.223256 3.205029 1.4935184 -1.0584877 -2.0235193 0.036331102 0.8345481 -4.643722 -4.5030117 -0.45023185 3.1849506 0.23396358 0.32485822 -3.0764072 -3.6389866 7.125581 -1.459509 -1.0927658 -1.8408223 -3.3195353 4.6861987 -1.2149923 1.170382 0.48666167 4.3808956 3.9603076 0.8235632 -2.8051836 -5.8871727 -1.1486728 5.0559926 -4.968534 9.244686 3.346653 2.2178001 4.7348804 3.094894 -0.39096403 -7.2296376 3.7656124 9.778515 1.3036925 4.704449 0.041466743 4.9807725 5.28602 1.1403844 1.3752475 1.4957093 3.0734935 6.245384 -2.798202 -5.7935915 7.8656425 -2.604877 -0.3836621 4.15453 -1.6966674 -5.7174544 -0.49532658 -0.14535253 -1.9102472 4.172163 1.723173 1.9990224 -5.0188403 -2.6772516 -0.2532138 -9.189011 0.29446283 -2.1530435 -7.726215 12.747815 4.042112 -4.995273 -1.261981 0.64431185 -2.3024557 6.1728387 0.21950981 1.7684832 -2.7636864 2.1583223 2.3114824 0.14750399 3.8578627 1.0879622 0.95243055 -3.4296312 -2.0202115 2.2784622 -1.1019446 -4.14567 3.8140059 -0.4819943 -0.67802894 9.429164 1.5644828 1.8027713 -2.264601 -0.5200982 0.47222996 2.8115387 -0.26005533 1.0604588 0.30932003 1.8139614 -4.4821205 1.900851 5.2184296 0.79566973 3.6948454 3.8020866 -3.1418147 3.7734802 3.847824 1.8510522 3.2497113 3.9397695 3.9165533 5.1372485 2.9242406 -1.1566362 1.1541457 -1.9644196 2.0769212 3.9680762 -10.99027 -3.4119143 -1.3652649 -6.699379 -3.2882755 2.0908785 -4.1117325 -0.20118791 -1.09213 0.946542 5.659591 1.9526291 0.36236548 -0.17323433 1.4256265 -0.275913 1.9116027 0.8633668 -1.2153009 1.3961985 -6.872643 -7.1503873 0.6114538 -2.0479953 -3.4616091 4.7459917 2.12461 -4.821722 -3.029635 5.1936173 3.1313434 3.3390024 -0.2663799 -1.8417308 3.2349942 2.929211 -5.099083 -0.75662196 -2.966699 -1.2630111 -0.08948699 -4.9090476 1.9301925 -3.5475295 -3.4158592 -0.56599283 0.2889032 4.2872896 1.7185304 0.1021418 0.11637894 3.2553904 6.908873 7.6918716 -3.02415 2.309368 -0.108174525 -5.37886 -3.1115487 -4.1944904 -4.150615 -3.8745458 2.6690998 4.084743 -3.6217613 -2.5887318 -0.55615956 2.567568 1.7403176 6.237481 -1.4748555 7.155876 -2.0245142 1.2090728 -5.9306555 1.6112026 1.0657889 2.448148 1.2987803	Tazobactam(1-) is a penicillinate anion that is the conjugate base of tazobactam, obtained by deprotonation of the carboxy group. It is a conjugate base of a tazobactam.
15698824	5.8121476 5.9169073 -3.141657 -4.6981125 -7.6216726 -4.1429706 -3.960266 -0.622218 -0.4506058 8.668378 10.26009 -12.256698 -1.914114 13.691395 2.4144855 -0.95062184 11.526491 -3.9438787 -9.572955 4.604193 -8.28453 -10.210079 -8.2773075 -1.6056511 -10.594289 3.4178045 0.013384126 19.416899 -1.3787355 -8.035682 2.2416968 1.5960034 -3.6627712 8.068794 14.631185 1.9467692 -2.4068813 4.4278145 -6.986281 1.5817868 -5.5668707 -0.02014476 12.690186 -5.5227737 -6.1504927 -2.798182 3.1480422 -1.090537 -1.8720899 5.5228844 6.7738395 -4.310268 4.595249 1.0484545 2.1758091 8.340818 0.9641773 6.5651145 -1.2598374 -2.370035 5.3052883 -10.532104 -1.5643084 14.7088375 -3.5025887 -0.68889827 4.7290416 5.25311 2.8162203 -6.165239 -5.9551387 3.1075006 -9.648824 -2.3642018 4.0856814 -4.719154 -0.8354199 13.288703 5.566552 6.7814035 -3.9631088 -0.9081745 -1.8142009 10.459567 4.124021 -7.3917093 4.032113 -5.7492585 17.21548 -5.850005 4.0072346 -2.6565375 -3.897407 0.472625 -1.7218101 8.195644 -1.4913484 4.330311 -6.238126 -0.7481176 2.8031695 -10.954212 -7.565308 1.3359611 3.8395333 6.026532 -8.759718 -7.6437335 -4.9640126 10.436446 -10.661088 3.9349418 0.2358004 -1.8389845 5.4082427 -5.4593654 -1.0509037 -0.87949336 6.380593 12.258157 4.7941546 5.8777776 -4.083037 -1.1179545 8.12725 -14.709038 12.182246 6.581351 -4.6714945 8.447692 7.1816406 -0.7543625 -12.304805 1.9533728 8.546738 2.6198163 4.5071216 4.676565 13.718305 6.8301883 -9.545107 0.5470127 0.6985165 7.0693526 0.98864025 -10.006407 -9.133354 6.031488 -5.2051277 -1.7274009 -6.720005 -5.3560753 -10.311216 5.3323126 5.265017 -4.3132477 3.635065 5.7492313 8.825182 -4.419178 -4.349713 3.8348718 -6.4953322 -6.880752 -12.520309 -0.5616015 8.7429085 2.7409077 -5.3238406 -3.449877 -0.6924716 8.476848 -1.0073421 2.7262232 -4.629398 -5.7942452 -0.9840335 9.401994 -6.1906705 -2.6033502 -2.2872827 6.038478 -7.354129 0.3344013 7.056916 2.1310685 -5.280254 4.056468 3.1486506 5.7963247 8.465053 8.741446 6.056041 -9.210074 4.655525 0.59259576 9.339862 0.6897944 3.2975948 3.96269 3.1741436 2.864549 7.3338137 10.090601 4.270964 4.3544493 6.713004 -1.441621 3.240878 6.0904026 -0.021620668 -2.068069 -7.019284 -8.363802 2.4885645 0.882792 1.0678598 -2.3932464 1.9638035 3.0668514 5.1030307 -5.7566166 -6.351265 0.033990603 -3.0070984 -7.760169 -3.156697 1.6588291 -1.9134674 8.326597 0.3453787 1.0001568 3.0152926 -4.817823 4.894744 2.1929898 5.1482964 -0.8577548 -1.6612766 -10.399872 -8.560759 0.1358928 -4.7644444 2.6825411 -6.8011904 0.1888153 -1.4063482 6.4642034 -5.0822206 -4.6701083 2.9617028 1.7769747 -1.1935482 3.2122257 -0.65493464 7.9339 6.414985 -2.39945 1.5614554 1.7874786 -7.6959167 2.1383507 -6.6331964 1.947562 -3.9659534 -2.8471353 3.5022688 -1.5988795 6.4175205 -2.7422233 -0.58981144 -4.6476784 -4.8457355 10.640311 8.601582 -0.92398864 -0.45263112 2.8503027 -1.5034499 -9.028471 -14.559027 -2.462772 -2.0651047 1.7550037 2.9568 -6.2111225 -13.265487 -0.39310804 11.29216 5.762443 5.886806 -0.28239188 14.39963 0.43146864 -6.209399 -15.132315 0.77977973 -2.4417026 1.0307653 6.636107	3beta-hydroxylanost-8-en-32-al is a tetracyclic triterpenoid that is lanost-8-ene carrying hydroxy and oxo substituents at positions 3beta and 30 respectively. It has a role as a human metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a steroid aldehyde. It derives from a hydride of a lanostane.
56927784	-1.0754154 5.941918 1.8676336 -6.743821 0.89921707 -7.0686607 -4.115384 2.899859 -5.88642 2.6013048 6.0637555 -4.9397826 0.50944674 -1.3232223 0.5909467 -3.1219087 -0.35274053 -0.49209183 -7.844724 3.6541777 -6.6588154 -3.754036 -0.8279824 -7.405654 -1.702326 1.5099554 3.0269184 3.8400912 -2.8986657 -6.6634645 -0.48308748 -4.3296604 -0.5080863 4.2920494 1.4997532 5.496606 0.7161947 5.376479 -1.0087041 6.2155027 -4.109249 -0.12820116 0.36671957 -1.6862689 -6.6529665 -1.0921131 3.0114446 1.126076 -2.1905186 5.45764 6.508755 2.9419286 1.7181427 2.5296726 1.6036061 -2.0636306 3.1947658 -0.02304995 -1.9617771 -1.5373467 -0.698646 -2.6539335 4.8455486 3.831498 -1.5927393 2.782597 1.9074209 -0.5892819 -0.9958846 1.6014088 -0.8246378 4.668477 -4.5685997 1.5321608 -2.742929 -0.06531204 -3.3016913 1.9653664 1.8104721 4.8455176 -4.0063276 -4.215361 -0.7434709 3.460809 1.9212214 -2.9959219 2.3138013 1.6391406 7.6118655 -0.14894027 -0.15693541 -2.7335322 -0.7390595 3.6904051 0.9357954 1.7330132 0.27349496 -0.054270633 -4.337322 1.7129229 1.0917475 1.0675685 -4.099609 -3.5653787 0.9311268 -0.67599696 -1.8516593 -0.009882208 0.40995485 4.4278107 -4.7312107 -5.2704134 -5.5550375 -0.86233795 4.248715 -2.7515254 1.0186516 4.2363153 0.97535133 4.7292256 3.0964973 -0.36723796 -5.5896497 -1.4123471 5.7980814 -7.3332043 5.774707 7.8788505 0.25104734 3.093626 7.8124256 0.7586638 -6.901176 5.392126 6.0293036 -0.23478402 -3.044746 -3.6974616 7.2959375 1.1742523 -2.7714283 -1.3786898 1.4691198 5.1213446 10.597887 -9.150877 -0.92977595 4.1421103 -6.133483 1.7494497 5.62854 -2.780057 -6.8259354 3.4702404 -1.5658321 0.044166557 5.5961027 2.7895572 5.877898 -6.072428 -5.810269 -0.9266035 -3.917203 -4.919747 4.7988515 -3.4063148 10.698622 3.0767462 -4.466705 0.17327006 -1.273599 3.462748 3.3815625 0.5256644 0.68637073 -2.7728903 9.622019 5.993376 -9.549733 -8.352782 5.52111 -1.067944 -5.2165933 2.8843389 4.9861 2.4561234 -3.1516228 1.7042596 1.4898717 2.9645507 5.6236935 3.8387923 0.3000358 -2.8000834 -3.205307 0.0039444417 4.6153283 2.6844707 0.28464746 -0.72136873 -1.8165629 -6.10887 2.7989566 5.0900784 0.37893856 -2.0168858 2.5652719 0.98424476 4.463515 4.10547 0.90540785 2.6125863 1.8203487 -0.92987514 2.4897585 2.9357939 -6.3625016 1.4190233 2.653707 -2.054891 1.5733656 0.66023624 -4.176484 1.4687386 -9.006985 1.0283871 0.70328724 2.1699822 -3.530116 1.7742493 1.142194 4.628329 -3.3836913 -2.808217 0.6002055 0.53573143 1.6352193 0.13139531 -1.4862245 -0.06554872 2.444003 -1.1516494 -0.11145071 -1.0777891 2.894244 -2.1224725 0.56941503 -1.2272155 -4.8426332 4.0898113 5.739462 5.038321 1.2135631 1.2343683 -3.2234929 -1.1027936 6.1054344 -3.289407 0.67419374 -2.836928 0.4070235 -4.5599313 -3.426648 -0.123273365 -0.59832406 -0.4204449 1.3607912 2.465738 5.747833 -1.1397042 0.6804192 -1.253728 1.1578249 4.7839737 8.63063 -1.2217376 -0.58584434 1.1837463 0.014075726 -0.44410622 -5.456869 -2.437578 -2.8754737 4.7110343 6.904266 -0.0072445795 2.782218 0.6310323 4.565077 -0.7235407 7.0557413 -0.09811499 6.444073 -3.2285419 0.62575096 -6.8686 0.83627176 0.66121876 3.5852776 3.8256695	N-butyl-N(2)-[(R)-2-hydroxy-2-phenylacetyl]-L-serinamide is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-serine derivative.
134692037	-2.654948 8.069886 3.0897298 -1.491426 -0.5469172 -14.10922 -1.8080459 -0.8264667 7.7695475 5.0007577 -1.8620518 -4.153307 -7.213235 9.527294 4.121412 1.4632884 5.2271566 -5.015625 -17.680244 8.774991 -4.794791 -12.986703 -7.936104 -4.462042 -7.2027154 4.949587 2.1263304 5.067378 2.1537168 -3.7639525 2.0883834 -2.2617497 3.0099413 6.3698254 13.527938 0.95586383 -2.1464977 6.6488295 -0.40883136 0.84430027 -9.721936 -0.50521564 0.48962116 0.79245335 -1.6414351 -0.3719173 0.75233406 4.6121893 -1.8685334 16.14428 6.4549413 -2.9546447 8.350419 -1.6796241 10.821311 0.49940062 -3.6450584 6.935005 -2.3712122 -1.142846 3.4403584 -7.4356055 0.5720877 4.675052 -2.8155923 -0.44220728 0.8546612 4.6012993 -3.2848547 -6.7330027 0.3285384 4.8683653 -5.668929 1.6853726 0.93826485 -5.034396 -9.074862 9.148227 0.3542524 1.41652 -4.206747 -5.6205373 -1.2841793 1.4349681 2.407189 -1.7134451 9.341421 -0.115187675 7.37679 -2.4990058 0.4113263 -1.5096421 0.5769403 0.36166185 -0.059781253 -1.3525372 5.347794 5.0204325 -1.8896552 -3.745265 7.7346077 -1.4163697 -11.647578 -0.90796566 9.007407 1.4365764 -0.032315247 4.1049395 1.6476622 1.1200368 -5.190429 3.1637435 4.2187486 -2.8797638 12.027628 -8.996716 -1.5322272 4.0465693 7.4849954 5.7831483 7.569766 1.3009285 -9.750501 -2.574461 3.383732 -12.438172 10.313355 6.2000146 -9.7635975 6.7330337 1.5518601 5.3759527 -8.518615 7.8368993 17.596874 4.9337626 5.7182155 -3.5129092 13.230168 9.913697 -6.368019 1.8648081 3.2070925 1.7961478 14.43766 -5.954026 -6.4172497 9.754509 -10.4242525 3.657068 8.279486 1.2766834 -10.7927065 2.6704903 0.015200771 3.575227 16.257406 5.9177804 12.675584 -4.5453877 -12.150498 2.8444612 -4.464855 -1.7456101 2.8421297 -1.6764129 19.443424 3.390674 -7.539713 -0.4268729 5.500699 7.7458215 6.168825 -1.5657176 -1.7906482 1.0409857 6.464711 8.933863 -2.2346823 0.70348144 -7.1481395 0.35650295 -8.484524 -0.86017704 0.6006461 -6.3179965 3.755469 -4.9945893 1.890475 -0.47845173 5.4307036 5.4218903 1.0860059 4.9148006 -0.237029 6.47226 2.2861135 0.95939976 1.6280446 1.6230236 2.6010656 -2.7601073 5.3511877 9.064935 2.6618488 -0.14301798 -0.8690349 0.9553524 2.8917596 7.401828 2.9844708 1.7510694 -3.893312 -3.3127737 -4.0723596 4.1499104 -3.2486064 2.4371445 4.77521 -7.2003303 -0.5539397 -4.425195 -0.29899493 8.30049 -2.4402308 -9.283315 -5.778153 1.5378971 3.2960215 -0.075408846 1.8210665 1.0418563 3.1375985 2.693407 -2.067374 -1.1599262 7.252927 0.32743987 -6.7177467 -2.8708835 -5.212059 -3.2711196 -3.4090917 0.17403875 7.695996 1.1782262 -1.350958 -2.4085865 -1.204282 -2.9269025 2.9046159 3.1356697 -5.198013 6.7152333 6.6390724 4.4081044 1.505346 -11.446276 -4.6936116 4.5747833 -6.639982 -3.023022 0.7885674 -0.60650665 -0.7357171 -2.1115608 5.956454 1.1513224 5.3104124 -0.09139499 0.21013008 1.131004 -2.0886078 2.0445604 10.414737 9.425372 0.16766292 -4.052835 4.743519 3.4988737 -0.09089315 -3.335998 0.23196933 -0.92063487 8.540592 -8.366665 -5.4673805 -2.7126207 7.748932 4.8875823 0.41589212 -4.447171 14.120215 -0.9512057 1.2491922 -12.145263 1.8240248 -4.047868 7.1886 3.976052	Validoxylamine B(1+) is a secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate base of a validoxylamine B.
3032849	-0.19850123 2.9641693 -1.4580458 -2.6016717 0.63631827 -4.3067403 -0.71121913 2.8302994 -1.6490786 0.60303 0.9585064 -5.519799 -1.2302243 -0.6239827 -2.1127098 -0.9792055 -1.3076228 -0.82149553 -5.684761 2.520139 -3.50126 -3.8644648 -2.1265993 -4.018194 -1.336647 1.910901 0.49799842 1.5088536 -1.7573875 -3.1914737 0.4930243 -1.4088856 0.5712079 3.4452012 2.5877454 2.3315382 -1.7785337 3.2088377 -0.5262238 3.1293108 -1.5095183 -0.7104327 -1.1754439 -0.49771082 -4.6564646 0.7420918 -1.4638813 2.037017 -1.217421 3.776625 1.3013326 1.109272 -0.013745412 1.1753786 1.5036318 -0.38282967 2.0395794 0.3926257 0.042778954 -2.621243 -1.3053523 -3.6839771 4.5444803 4.4228997 -1.6183318 1.7771509 2.1092377 0.9257431 -0.7412628 1.4376098 1.3747439 2.6255367 -3.1076777 0.7982507 -2.3095977 0.1266558 -1.1295087 2.252202 0.78204817 3.617849 -4.3849764 -1.3231224 0.2213556 2.4664824 1.9693012 -3.0345573 1.0748487 2.668754 4.4906 0.054178134 -1.014418 0.013153464 -0.9219768 1.1771694 -0.6268343 1.2344848 -0.6342629 -1.1418235 -1.1554128 1.6289006 2.5381691 1.6653229 -2.069876 -2.2985134 -0.54221416 -0.59687483 -1.2055001 1.6536896 -0.49398592 1.5445751 -2.0218613 -1.5743237 -3.1741664 0.09528946 1.4420838 -1.7175312 0.63474095 1.9925976 2.03073 3.1597836 1.2576369 1.5458169 -4.4269047 -0.35273224 -0.33210906 -1.9712203 3.862278 4.6406736 -2.266473 -0.29411238 4.589451 0.20593517 -1.8294814 2.1908832 3.3847528 -1.2272737 -1.6858853 0.9373883 6.441932 -1.010217 -1.4047513 -0.061930627 0.6136051 2.9032593 5.1130953 -5.1648326 -2.1401207 3.8235052 -2.9587438 1.5864116 1.6593299 -0.16275261 -3.1734595 1.7600077 -0.36156777 2.0576315 4.974734 3.3756585 2.8966136 -0.512633 -3.0058815 0.11364233 -1.0863547 -3.2007105 1.0607314 -2.3843439 5.730951 1.5663818 -0.89548457 0.7105358 -0.559637 2.7890193 1.266315 -0.8769626 -0.45426515 -1.053012 6.4219956 3.0427766 -4.563345 -6.4675155 1.8965054 -1.428154 -3.9952111 -0.16405599 3.97607 3.0657337 -0.79715616 -0.85366213 3.2808373 2.4062479 3.2768338 4.06399 0.2791928 -2.0294333 -1.4018259 1.6779104 0.5678582 1.7750212 0.86166215 -1.4046074 -2.840488 -0.8407322 1.3112098 1.2904062 1.4661534 -1.5763379 0.77892613 -0.07551452 2.0856051 1.4912142 0.8634088 0.6388923 -0.4222669 -1.0677022 0.14214452 1.0580211 -2.5095649 -0.59884125 2.8209274 -1.1127608 -1.1212702 1.2736392 -1.1794773 2.6417048 -6.920134 -0.6295235 -3.6622133 1.1957638 -2.8582554 2.9783108 0.14866537 2.7888384 -2.4845788 -1.7204111 1.610244 0.4243463 3.479229 -0.08270425 -1.3447244 -1.3704036 0.2331987 0.27177143 0.5416345 -0.1275185 2.50546 -1.4600747 -1.548431 -1.385955 -1.8139569 0.9450484 3.318353 1.5567483 -0.9150194 2.5360336 -1.1516674 -0.09412053 3.0922508 -3.9699588 0.31090295 0.9773111 0.44749975 -2.6880355 0.48751205 -0.6230225 2.6418273 0.52733195 3.3763566 0.05552739 2.994662 -1.7805614 -1.3099399 0.2721979 0.30744582 0.87878984 4.2417817 1.6074499 -0.7810184 -1.445992 0.027268857 -0.81412303 -2.8098848 -1.7070858 0.63476163 0.14032845 4.177203 -1.7467759 0.13227823 0.9178969 2.148122 -0.5119024 3.9786296 -1.0918111 3.4760268 -2.4178486 -0.9960816 -5.3356605 0.50687027 0.3542299 1.7875466 2.337734	Erythro-5-hydroxy-L-lysine is a 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position. It has a role as a human metabolite. It is a 5-hydroxylysine and a hydroxy-L-lysine. It is a conjugate base of an erythro-5-hydroxy-L-lysinium(1+).
25273647	4.675242 8.571974 -2.310181 -4.4938407 -1.3266399 -4.500416 -9.82321 5.3220196 -4.092285 2.5789804 7.2141757 -6.2371693 -0.08808142 10.716382 2.9538293 -1.910006 8.400106 2.0831907 -7.7129865 4.802353 -4.8516445 -0.18520662 -4.5777206 -7.5398827 0.028750367 -2.2811475 -1.0162432 11.267118 -4.094879 -4.313391 -0.37658244 -0.556701 2.523416 3.8606687 3.774602 2.9488237 2.973518 4.6439857 -0.09750065 -1.9267939 -3.8037586 1.3112109 5.402337 -6.038525 -1.0490885 -2.2875025 7.878601 -4.024543 -1.1617112 4.090941 9.453789 -0.55212486 2.686706 4.383085 -2.6297998 -0.2842035 -2.317267 -4.5917435 -4.854431 0.8933757 1.035634 -2.7764087 -3.3185155 5.467788 0.082275 4.8616924 -2.1295714 0.69588643 0.9172568 3.1731076 -0.24580604 0.5799218 -2.5459106 -0.25997347 -0.9352902 -2.720057 -4.7939763 13.736245 8.181637 9.76199 -1.6044183 -5.1288857 1.7173971 4.1235414 -0.91883695 -4.491853 1.0394828 -3.9204555 14.839064 -4.535907 -0.5244035 -7.8066754 -1.0996782 2.1720293 -1.2859614 3.3622615 -0.8610171 -1.8940095 -6.1997304 1.7275554 -2.8699968 -7.2958 -7.980233 -3.9698644 3.563122 3.1940725 -0.45559502 -6.8165298 1.8306955 2.2139692 -3.9902127 -2.4060228 -4.374979 0.65392506 9.63747 -5.506171 0.9558804 0.31414273 4.8718605 9.566785 2.7215493 0.5656746 -7.2145505 -2.7217932 10.170642 -11.193472 8.393559 4.5186415 1.507023 4.2859483 7.0396643 1.5337814 -11.246319 5.6467924 10.325676 5.1079416 -1.4982483 -4.449357 1.8778541 9.448316 -2.9293168 -0.05229476 -1.4154545 6.7173686 10.322292 -7.3756127 -2.5124834 5.84608 -6.0184836 2.3810482 6.869998 -3.9437895 -12.8753195 2.2317266 -2.759644 -0.40092552 4.108315 1.299021 4.21183 -9.002538 -2.8957553 -0.0919638 -7.494306 -5.803379 5.5893517 -4.284215 12.128349 6.8961844 -3.2470295 -2.6684973 -1.1924268 1.7600532 7.1185102 -1.7907244 0.8483386 -2.5589726 3.6328921 1.7472935 -8.471488 -1.0916027 6.813087 0.09914711 -8.17634 -1.7202291 4.2445173 0.8184247 -6.348489 4.767653 -1.910774 1.5598116 9.23712 1.492652 1.709116 -2.1927028 -7.9508204 -3.5002294 3.960166 -0.4593445 -1.2871916 0.30306503 0.4311954 -9.36009 2.3859987 5.8107147 0.9200527 3.3147454 1.2527561 -0.6605723 4.6509957 6.864153 -3.3114483 5.0950475 2.1839135 0.4354301 6.696638 0.9772771 -2.547134 -0.6695635 -0.8531892 -2.024344 4.6276608 -8.3546095 -7.7737317 -5.289255 -8.448757 -2.1168346 7.0620766 -3.7811484 2.9766295 -3.053837 1.3012155 8.151054 4.783679 -1.5705943 -1.7179508 1.4654728 -1.1957927 1.356302 -0.6818377 -2.2783551 0.9630637 -7.690202 -6.5266447 0.66371787 -4.0019917 -3.2227602 6.6238766 1.7559192 -7.9295177 2.7755995 4.140086 6.483477 8.655744 -2.9767265 -4.7621746 1.1321017 5.928317 -8.732709 2.4410748 -10.226651 -3.3585684 -1.3610579 -7.4538255 2.8989432 -7.8686223 -2.4757502 -3.6821828 -1.3968033 3.89486 7.2866054 4.5380864 -3.6153557 1.5564702 11.8352585 13.634298 -5.7588696 0.36304668 2.6717792 -2.5804186 -3.673223 -11.665995 -10.229762 -9.186396 6.680261 4.6595006 -5.43414 4.938285 -3.2844353 6.9939685 1.4989324 3.2325733 2.9203038 9.744002 -2.6065834 3.8665864 -6.9899597 2.3698273 -1.725477 -1.4680094 6.2180257	Flavoxate(1+) is a piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of a flavoxate.
152238	-0.5611551 1.766141 0.6586786 -3.6258183 -0.13727745 -7.183268 1.3008709 2.2949872 -2.5179307 1.0758429 2.4736083 -4.503956 0.4249113 -2.5131502 -1.8634639 -2.0865662 -1.1129495 -0.075090885 -4.4677973 4.467886 -5.5802937 -3.3249648 -3.851079 -5.015231 -2.0264661 2.7991803 2.486233 1.0175642 -1.7436751 -3.7105563 -0.4939767 -1.8661659 1.165264 4.0517464 2.1635513 2.1494315 -0.74910545 3.9517186 -0.025553564 6.4026256 -1.6217086 -0.9318541 -2.545114 0.7683371 -5.290221 0.3863085 -1.0107791 2.712359 -3.0281243 3.1276956 2.542369 2.194187 -1.1433481 2.6600127 3.3585796 -0.0839894 1.529689 1.8311706 -0.050370887 -1.3760781 -0.19472282 -1.9816774 5.475527 3.507618 -4.5801606 3.0572236 1.9620807 1.9191856 -0.13233532 0.8378899 0.798774 3.8800106 -5.392087 -0.8788314 -2.4161818 -0.13071895 -2.6947658 -1.6962465 -0.47975934 3.3343754 -4.0557575 -2.4341958 -2.3137386 4.031034 3.2689996 -2.504996 0.4369534 3.8305717 1.0627993 2.1230977 -0.80178046 1.3474303 -2.237621 3.8028133 -1.2765393 0.8088091 0.55446666 -1.5512125 -2.0936503 1.7977908 3.1443968 3.2129865 -1.6556059 -2.0519507 -0.74462533 -3.4091477 -0.11289268 1.8831235 -0.4576467 3.4389281 -0.503973 -2.4533417 -4.162627 1.130868 0.1613164 -2.079181 2.6897333 2.6751502 1.8605381 3.2797062 1.7302505 -0.5986114 -3.7545607 -0.028249025 1.1725852 -3.3923528 5.4994116 4.7464514 0.46507844 0.99799436 5.7001734 0.6170802 -4.0640173 4.478432 4.5388737 -1.6305206 -1.7525972 -1.1968834 8.071934 -0.59313715 -1.9841571 -0.9068116 3.326848 4.046574 6.569957 -5.8811073 -2.2736835 4.15048 -4.2852616 1.3194438 0.6298303 0.655427 -3.1645505 1.925646 -0.32115456 0.5068035 5.242691 2.5371358 3.8559499 -1.1849458 -3.8665075 -0.7924599 -2.3127916 -3.2261908 1.2448 -4.6156845 6.2015767 1.8575199 -1.5252601 -0.3322413 -1.2972175 1.947064 1.5577126 -0.49782687 -0.99559975 -1.5643812 9.403207 5.507703 -5.256603 -6.905478 4.1626825 -2.7027552 -1.5875382 1.9693654 5.2455697 1.8728368 -1.4411069 -0.5942665 3.0219235 2.305185 6.0532274 4.2344365 1.0287815 -3.5943956 -3.1661198 2.1285963 2.557555 2.1229022 1.6574217 -1.1003938 -3.9651716 -2.0605016 3.2403214 3.0649219 -0.7307211 -2.3264403 2.8650186 1.7229761 1.97883 2.7823744 1.5145887 0.4891087 -0.13933855 0.43305355 3.3373592 2.736688 -4.703412 -0.19097343 3.2944467 -0.15805385 0.17374808 3.365472 -2.5903955 2.5051925 -7.5168076 -0.73956823 -4.6743393 2.0693946 -4.093134 3.9782612 -0.68329823 1.6720253 -5.5518107 -1.835247 2.1808724 1.2130594 2.9537435 -0.15407196 -1.55563 0.22960424 3.8368778 -0.26201648 -0.70080537 -1.1102915 1.241294 -2.7586284 -1.8213899 -1.8821536 -3.5628295 1.9570543 4.7053685 3.7824962 0.0072322786 4.056934 -2.695469 1.4712487 3.5968482 -5.53405 2.3624814 1.0586071 -1.1217943 -4.26274 0.10810461 -1.4564253 1.8355992 0.22810885 5.169681 3.1337621 4.537211 -3.0378096 -2.4855244 0.97546697 3.6695487 2.0328326 4.005817 -0.90894663 -0.9969478 -0.16711603 -3.3539855 -1.1966784 -2.3203626 -0.16899836 -2.2739806 0.22648603 4.9471364 -2.0520277 0.76274544 0.8761639 2.22382 -1.870343 7.837269 -3.4545348 3.3639605 -2.7405002 -3.10658 -5.089661 -1.1883525 0.5220606 5.1710625 2.7533174	Cys-Cys is a dipeptide formed from two L-cysteine residues. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-cysteine.
44583937	7.3811536 7.8001194 -4.121837 -1.9723246 -3.8305142 -2.5957541 -9.998873 1.1854506 1.6897008 8.639342 3.6469364 -2.8807826 0.34719872 15.813311 2.214632 -1.2486311 10.718443 -1.7983931 -8.701831 6.8132243 -4.5411263 -8.680278 -11.132508 -0.82656586 -7.0552235 1.9447895 0.79737437 12.384212 0.037112057 -4.141762 2.441491 -2.076335 0.12921426 6.0951486 9.945743 -1.6076045 1.6355555 3.81359 -4.721702 -1.9030423 -3.9982076 3.2248185 12.359182 -0.79659325 -0.2411007 -7.1264157 2.7312393 -3.7052214 -1.034812 4.312092 6.850754 -5.4650183 5.1798625 0.7157046 2.194084 5.5441256 -1.3556826 3.7089074 -1.2820529 0.94355595 6.0998936 -4.9107523 -4.6644936 9.806191 -1.2853492 -1.9222684 0.8611193 5.331473 1.0734011 -1.7338827 0.005406335 2.309937 -1.9706932 -3.3727727 4.881032 -2.5949438 -2.5857327 9.981172 6.6370616 5.306782 -3.6848657 -1.635129 4.616518 6.7657447 1.3712409 -4.960175 3.8557441 -5.77342 13.270309 -6.1269703 0.79304326 0.69767857 -2.4202137 1.9703604 -4.37837 3.1280296 -0.30329877 1.2146667 -4.0072722 -1.2876095 1.5470607 -9.52094 -8.31795 0.03942245 6.8343883 3.8401642 -2.635811 -5.108341 -1.6384904 2.1819656 -3.644484 1.9117963 2.7910593 -0.90558153 8.077466 -5.6105204 -1.0327758 -2.7080224 7.4364114 6.0937805 2.4728842 1.8160739 -3.9758205 -3.1145465 7.5429187 -10.592017 8.3334875 0.9173951 -3.1039631 8.14805 3.1988869 3.4759326 -10.693684 3.3591378 12.668501 2.96094 4.648023 3.978391 6.264144 9.334066 -1.8429095 -2.485732 -0.19266716 5.1261377 2.6288517 -4.48147 -4.177818 5.3561387 -8.064477 -0.03146977 -1.9161366 -2.0841117 -9.04711 3.372012 3.198719 -3.3968523 6.378021 5.6241593 2.4784036 -4.893815 -6.012603 1.1513896 -6.647947 -4.7288575 -4.4956527 -0.4886053 7.698548 3.5041194 -5.255016 -3.8467872 -1.1208067 2.6353629 2.787986 -0.18639553 -1.9402777 -1.6134158 0.33683458 7.2111 1.2904658 5.4866905 -0.5373832 4.3954 -5.294526 -1.204366 3.9526694 -2.5833874 -4.554424 1.132658 2.361506 1.845489 5.6378508 3.8320472 0.96778303 -1.42845 -1.7618978 1.5403879 4.6099606 -1.9418316 2.9998467 4.352673 3.3218646 -4.7270494 3.8578246 8.414405 2.074939 1.6535633 2.9382088 -4.8144155 3.500743 5.1202235 3.0294073 0.7273489 -2.888031 -4.9021583 0.09927013 2.9437504 0.7137814 -2.7477052 -0.057732873 -2.3243973 3.470477 -5.8319044 -3.1375227 1.6801339 -3.5635357 -7.3166404 -1.5221682 -1.5958209 0.5547438 1.4497714 1.5269854 -0.6870937 8.68219 -2.6174824 2.526845 2.346951 3.570095 1.6983424 -0.83725554 -7.1403785 -3.5686705 -5.6018543 -7.19203 0.13386583 -2.2208967 -2.936938 2.1576633 1.964924 -3.05757 -6.747881 2.6273212 5.9775677 -0.1000575 2.0989583 2.6014898 4.406566 6.941454 -5.8274136 -0.51544464 -1.821257 -6.9098616 1.6008795 -5.2462044 -2.0520105 -8.744905 -4.872709 1.724316 -2.703594 2.1303542 2.3904629 -1.2610778 0.51956683 -2.6974778 6.7539654 4.339335 -5.1254644 2.1269298 2.6404724 -1.6464889 -3.541643 -11.593912 -3.0354397 -3.1545374 4.047539 2.3527093 -8.886759 -10.603913 -0.5253542 6.256158 3.8285544 -0.59901464 -1.3955598 12.570459 2.018826 -2.551728 -11.95965 4.9257174 -4.1450176 -1.4501883 7.1913943	Sinularolide D is a cembrane diterpenoid isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle and a primary alcohol.
51042202	3.0970542 3.8936553 -0.16558969 -6.111246 0.12675928 -4.916871 -5.4507356 5.688867 -3.3108897 5.010319 6.019487 -6.659765 -0.33082622 3.985253 1.2515484 -5.9860544 5.2211485 5.1715417 -10.855929 0.014995955 -4.3897266 -7.8234982 -4.261443 -7.8298917 -3.4918585 5.5188427 -1.0715208 11.981343 -3.950143 -6.7147055 0.70578635 -3.7320504 0.5506835 5.43218 6.913476 3.7602808 -1.299531 10.513005 -3.8190424 0.67986465 -3.2180429 -3.441892 7.3909965 -4.9850926 -8.289286 -4.2985907 0.77235144 0.33235893 -0.77651167 5.3047876 7.5865645 0.24188794 6.9641438 4.888314 0.3107648 -0.036491822 -2.0729618 -1.0276821 -1.1969502 -0.9936665 3.006365 -8.312535 -2.240002 13.251955 3.2008536 -1.327465 0.6676936 1.8988502 2.765197 -1.9442525 -4.0292244 -1.8431599 -5.1185265 4.0183697 1.8222798 -0.56544566 -1.2529973 10.7944 3.2721996 5.2358747 -3.6692672 -2.171181 3.069738 7.3256793 -0.012389243 -2.4694815 4.377739 -2.9995117 12.545796 -6.179524 3.963524 1.3474649 2.0017304 -2.5471537 -0.7997438 1.5113419 -0.14870104 2.1282566 -1.0275829 3.0575268 1.0618939 -2.8762708 -6.61849 -1.8603603 0.46081436 8.162375 1.3946164 -5.0203853 3.0135107 7.7394185 -6.001304 3.9051118 -5.6880965 -2.901249 7.1965113 -3.8829641 0.3062309 -0.41981798 6.609496 12.00223 7.7745514 3.7146986 -7.408367 -0.7314451 9.863083 -17.263031 7.989498 8.135847 0.5402104 7.373246 8.055564 -4.2366486 -6.0953135 4.3506136 11.445457 1.0891384 3.471674 2.1418715 9.112659 4.6328163 -4.922217 0.49944776 0.85589117 5.7639575 9.952056 -12.228987 -6.443394 8.374366 -9.904937 -0.91743755 4.779754 -3.9511328 -10.645487 2.7686493 -3.6582623 1.2514874 4.7659426 7.564029 10.526597 -5.9051824 -7.116689 2.2247481 -5.5256867 -8.029188 2.6354034 2.6320877 11.719361 9.208083 -6.4106054 0.46013904 2.68557 7.6255927 0.9402145 -0.21158075 -2.4992242 -4.0652285 8.743351 3.9220371 -11.214786 -5.2899027 2.269306 1.8324282 -9.289663 -0.7193259 7.0022287 5.326514 -7.055572 3.4992893 4.20453 6.3962092 6.46752 7.07044 -3.4780684 -3.2913992 0.059660465 -0.25378102 4.9050617 4.843827 4.57067 2.2991526 -4.26814 -4.2693086 2.9849074 7.375942 1.969115 -4.3869815 3.6455216 -2.6620808 2.8223238 1.4131072 -2.3341174 2.1493359 2.878247 -10.356152 2.5540206 -0.34297723 -4.6592846 -0.90693 3.645088 -1.9675357 1.7975385 -4.3746543 -6.4296007 1.0262368 -13.436974 -1.2986631 -0.67888397 -0.77773887 -2.546278 5.24536 1.8047363 4.5206876 0.8421374 -3.0795183 -0.39275134 0.1926484 7.511357 1.7662865 -3.9470901 -4.3201466 -0.63498044 -5.0915375 -5.0543113 -0.3913057 0.018567925 -0.57348394 2.6562285 -1.2206087 -6.8220487 1.5023831 5.900284 3.257509 -0.27360034 0.77876127 -0.5542305 1.4273876 7.6126537 -7.388998 -5.1772923 -6.9963956 -2.46305 -4.0791216 -3.5289931 0.6769493 -0.95376754 -3.556116 -0.9993349 -4.84201 6.4846363 0.3123554 -2.548839 -4.6570187 0.66401404 7.979554 7.1253037 4.70432 -1.659034 2.603534 1.2452521 -4.8024216 -11.177168 -5.5872273 -4.8888936 3.846208 6.868002 -0.46791932 -2.6814017 -0.52138954 11.736312 5.297867 7.39554 1.3186505 12.250776 1.210296 0.7801908 -10.74404 6.686583 -2.7738402 3.7321713 7.8986144	Plakortolide L is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
70678764	-6.61191 5.5768476 -10.707363 -1.2952409 -6.974218 -11.272376 -3.6440005 3.4290333 3.0637312 5.326622 5.3557105 -16.80689 -2.6404254 13.207216 -1.1538408 -4.537262 7.623266 -3.1064763 -24.360325 5.088217 -10.650128 -16.816132 -8.032213 -5.8690443 -5.828211 -1.1324954 1.7720953 17.703293 -3.8357778 -12.155601 6.030692 -11.117024 -0.4352209 12.454872 14.4212475 7.4341807 -3.5932202 3.035336 -7.963262 2.5481727 -2.9496849 4.9053216 0.9539374 -8.826275 -10.143412 -12.374456 5.62482 1.5797608 4.9304237 12.789916 12.8587475 -0.21148631 9.975888 8.625499 -0.5069648 1.2147112 -1.9401386 -2.7070754 -4.334593 -4.000194 0.70499563 -6.83361 0.44843596 12.27666 -7.278203 1.2158493 16.589886 14.99136 0.5159382 0.7535103 -3.3796978 1.342098 -15.293034 -2.592742 1.8238522 -7.852209 -12.5502205 18.208593 11.519011 16.534143 -3.8577669 -3.78941 1.3473663 12.133655 4.5689154 -7.201297 3.8170664 -4.864167 20.639482 -9.979546 -3.9856386 -1.4076194 -2.12387 2.178097 -7.7859387 9.502813 4.739502 7.5594606 -4.1646543 -1.9239527 0.49212593 -10.608631 -14.965858 0.8857368 10.260693 3.675012 -1.6884824 -5.795472 -3.6278434 7.5130153 -11.276387 -5.769355 -11.464804 -5.8719206 11.802565 -3.0998704 3.237153 2.2514117 8.425757 14.354442 6.4828773 0.087573215 -11.830684 -2.6247876 12.705503 -19.53318 22.93561 9.380545 -3.0650783 11.515295 17.380133 -2.204655 -17.661709 11.632239 19.964708 1.8156384 4.6450515 3.5480413 13.72247 15.757882 -4.7069597 -7.195539 -6.7789993 9.358162 16.904182 -10.892266 -6.7972493 11.319289 -13.66028 -7.968317 5.132409 -6.174037 -29.34807 9.103135 0.5984566 -9.15567 14.906364 4.0608215 7.972452 -13.840022 -9.807526 3.1628897 -12.957371 -8.135291 6.3644285 -4.331337 25.147936 14.050726 -14.448599 -12.694335 -0.82799846 14.2043295 10.512312 0.59881496 -6.7798257 -9.673645 8.339422 14.852093 -7.365158 -2.0886712 0.003203392 1.0076579 -11.433392 -4.4958286 6.343374 -3.8566074 -6.3183722 9.578472 8.898181 4.5472927 7.6136093 6.9080954 3.378877 -1.2060367 -1.0596956 -0.916311 8.608119 2.242771 2.2009528 4.5920706 -3.0073516 -12.494014 4.2639985 19.973063 -0.10451655 3.446079 6.0292077 -9.018365 7.564 2.1982327 5.079962 -0.82791173 1.9340662 -4.840765 1.4769481 6.599421 0.41498977 1.570904 -3.6338108 -3.1928349 1.88947 -15.490162 -11.216686 3.720608 -16.616901 -6.8602047 0.18316874 -1.9867665 -4.7991414 1.4354247 5.743729 9.260103 2.4125423 -2.5035877 1.277014 -1.6057731 6.4750996 -2.9667978 -1.7101247 -9.193815 -6.9768953 -6.8945165 -6.772425 0.2426878 5.0052896 -3.3795004 4.9054537 -0.05429236 -8.395777 -6.340437 15.037361 9.09424 -4.314505 6.758015 -5.7590275 4.6769295 8.80285 -8.985507 -1.867338 -0.9586411 -3.173968 -7.1635156 -10.390077 1.8389047 -5.6226053 1.358257 3.7584522 3.6806169 9.318709 5.3408947 7.371611 -12.270169 -0.9157737 9.053337 12.39823 -2.9260395 6.7759557 8.027265 1.8662572 -4.081666 -23.912283 -4.0539126 -5.2078815 15.091094 14.751862 -7.353905 -8.530563 1.7897836 17.056992 2.645656 7.4205613 -4.1520195 20.843021 -7.499643 -3.0584848 -20.621315 4.0349283 -5.196032 -4.8430643 11.799271	Kitastatin 1 is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a primary arylamine, a member of phenols and a member of benzamides.
5460875	0.23779163 1.7089081 -0.67143774 -2.36383 -0.30303305 -4.764661 -0.92301637 1.9568267 -1.5485877 1.3847352 1.4717151 -4.061909 -0.34277168 -2.4009414 -2.4304304 -2.7087564 -1.4422028 -1.0412189 -4.1717176 1.390679 -3.2473898 -3.2464147 -1.6754236 -2.3772604 -0.6194115 1.3912859 0.86559004 1.0590749 -1.1650497 -3.512959 -0.48819962 -2.5386014 0.32829806 2.3229427 1.8527648 0.4489767 -2.008398 1.9978755 1.1672276 4.355004 -2.1709607 0.006176591 -0.5848945 -0.28481045 -3.7785962 0.6126241 -1.0428146 1.115256 -1.9656863 1.8236845 2.2723987 0.7652534 0.31748438 1.5379591 1.1155171 0.1807748 1.449331 -1.0957855 -1.2536244 -1.4616704 0.28952357 -1.0828792 2.097296 0.94851404 -2.658529 2.2786117 2.3960114 1.7287015 -0.47377986 0.74752355 1.5018145 2.3148448 -3.6537588 -1.0632161 -2.328101 -0.6241643 -1.1094561 -0.41691542 -0.066360295 3.446623 -2.6871345 -2.800828 -2.4629989 1.8916949 2.3915522 -1.5005075 -0.12521225 2.4827094 0.14347094 1.0767453 -1.5622917 0.9731123 -1.7845953 1.7462152 -1.9428703 0.90612817 0.63354075 -1.1527537 -1.8226038 0.061415948 2.1613314 0.16189179 -1.4587725 -1.534339 -1.0057532 -1.7888288 0.6240423 -0.63723963 -0.6456774 0.70630455 -0.991095 -1.0564699 -2.2556767 0.66514415 2.1685998 -0.6064987 3.0180988 0.55824566 1.6098406 1.6860431 1.1876138 -1.2227707 -2.620489 -0.5903274 -0.20676129 -1.5402995 3.3679173 3.6879594 0.49243033 -0.5213803 4.0569587 -0.08270769 -1.894097 2.2943792 2.1274545 -0.30682585 -0.4841339 0.25851268 4.9242053 -0.23537219 -0.062960595 -1.1594266 0.13886952 2.340195 4.0715656 -2.5575283 -0.83453935 2.9008255 -1.4814556 0.30139598 0.9851891 0.6201007 -2.3302205 -0.7302426 0.17643166 0.7793961 3.6981697 1.6644534 1.9041177 -0.8546687 -3.2331703 0.2236493 -0.15508574 -2.9380798 0.75483334 -4.0073943 4.2000837 1.6168237 -1.6971002 0.37974763 -1.2865497 1.8696244 1.4478198 0.3174315 0.73193955 -1.2654837 3.8521476 2.358794 -1.5617653 -4.744558 2.5680165 -0.8293507 -2.6217198 -0.36063394 1.7507511 0.43391028 -2.1755848 0.04164537 2.4814048 2.074199 4.4558578 3.5714777 1.0491976 -1.2757248 -3.1235406 1.3414567 1.443625 1.5025223 0.792992 -1.3189504 -3.6776102 -1.5386516 0.5655971 1.5934223 -0.090663455 -0.64530575 2.1515346 1.160436 2.1685193 2.0583596 0.2641947 0.2481162 -0.17680973 0.23718515 1.763877 0.55455685 -2.2903783 -0.6970455 1.3525946 0.8709062 0.044983603 0.9950606 -2.2104185 1.578668 -4.7030067 0.35659972 -1.5057855 -1.0965402 -3.5598655 1.9285696 -0.25363964 2.3572283 -2.9903493 -1.4097532 1.4101851 1.5752174 3.1848958 -1.3439082 0.59557897 -0.70424306 1.9587923 0.93264455 -0.6724386 -0.24568628 0.41678303 -2.1766508 -0.030223526 1.0674323 -1.019947 0.42804492 3.1058168 0.9815291 -1.9798504 2.021234 -1.0173149 2.1353712 2.682897 -3.0594952 1.335419 -0.9743826 0.6115593 -2.9630451 0.85142756 -0.19275467 1.5539405 1.0565586 1.3094028 1.9143003 2.8922434 -1.0899984 -2.3266485 0.98324054 2.6903918 2.448551 2.0747383 -0.4172556 0.6574235 -0.7509986 -1.2882394 -1.4113007 -1.8282863 -1.4161297 -0.8012255 -0.73226327 2.3424997 -1.183542 1.1270773 0.36686462 0.78361994 -2.1141493 5.135339 -0.5765964 1.3599652 -1.6762509 -0.5595122 -3.3219326 0.45783272 0.9028651 2.0318117 2.0889835	Asparaginate is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is a conjugate base of an asparagine.
10387413	-1.4618821 2.932228 -2.8814418 -3.7304993 -3.0258725 -8.11921 -6.2097173 5.53019 -2.00143 3.7476203 7.053931 -9.301399 -0.023305677 12.2638855 6.1690683 -3.6654124 10.128659 -0.16535775 -15.508027 4.176215 -7.294276 -6.9496827 1.2767453 -8.365482 -0.23055032 -2.5070565 0.407286 14.127799 -5.060929 -5.3434014 -1.7638701 -2.5647936 4.0880723 6.733149 2.8780181 7.72732 3.179059 2.9306731 -0.59997886 1.4307314 -0.9311372 1.1004504 0.04468745 -9.427012 -1.3937619 -2.3572502 11.2990055 -4.626944 2.3852 8.272583 8.195653 0.89507365 6.162467 5.6200757 -2.3415377 2.8302753 -5.420676 -7.089396 -4.693188 -3.64068 -0.45212606 -6.0307555 0.89918715 4.830615 -1.0611566 1.2009373 3.3279867 4.328124 0.20459783 4.6568966 1.7061129 0.99022865 -4.914174 1.7134497 -3.1184309 -2.912053 -7.7091055 12.12437 9.988783 10.252898 0.05602163 -3.287012 1.6922362 2.945205 0.59918 -2.8029737 1.072104 -2.8310325 12.754729 -3.7405405 -3.1795623 -8.056895 -0.6407959 0.4994263 1.7838887 4.006312 1.2209464 2.993027 -5.0739684 1.3109807 -2.4061232 -6.383949 -5.570373 -2.6171975 3.8648806 1.3229363 -1.8519785 -1.9943808 4.245431 0.90221524 -7.014092 -4.2197847 -7.488089 -2.0797002 6.087544 -4.3253765 1.0339766 0.19006091 3.4527516 10.956075 4.6423 0.31490988 -5.125208 -2.797892 7.229334 -9.37787 7.9733944 9.035445 -3.710692 4.3019414 7.6202946 -0.21216905 -11.4267845 4.0088124 10.435388 4.0815554 -4.761033 -4.030605 5.147768 9.812961 -6.8443184 -4.136983 -3.0928042 8.546165 13.607687 -11.024672 -2.190225 2.246035 -9.470817 -0.6523061 8.931416 -6.714463 -18.845585 5.7553754 -3.691823 0.028393582 4.021172 3.0257967 2.0645854 -10.04278 -2.239058 2.0771441 -3.5548468 -7.6598477 7.3346705 -2.8849442 13.327053 7.342916 -4.55065 -5.93689 -0.17899501 5.912794 7.4325476 -0.94238234 1.8586037 -3.8702161 7.3615975 3.3423429 -7.114902 0.19561562 9.432112 -3.7898493 -8.3629055 -1.8856857 4.026264 -0.26636487 -9.285657 7.2958226 0.10130295 3.3131702 7.526141 -0.2081843 -0.0051086657 -1.6071887 -4.8798027 -2.2499297 4.242222 -2.069248 -2.0358257 -1.0609683 0.3356821 -9.544587 1.8663157 4.215868 -3.5948193 1.2091613 0.5641399 -3.6890318 8.044444 2.1249695 -0.6966924 7.7387433 -0.107552335 1.5165358 4.2003894 2.3020601 -2.3904994 6.3236794 -1.2901978 -2.5614011 1.7495998 -8.737594 -6.8320727 -3.6639433 -10.455256 -0.4909718 8.806783 -2.193437 2.8688838 -5.098876 6.865532 12.390174 3.3924875 -1.8942766 -2.816606 -1.2223759 -1.0747322 0.675027 0.16840725 -4.7744966 0.36515987 -5.348932 -5.566626 -0.4808208 2.9061248 -0.43563464 4.94227 0.10484021 -6.941509 1.7362366 3.8325024 9.154986 7.05043 -0.3945796 -6.846406 -2.1102111 4.8396335 -5.4088902 2.2389095 -7.724803 0.74567026 -3.8210473 -6.5578885 5.4433584 -7.3393908 1.1053393 -1.317858 0.7451645 2.6728635 6.2617426 5.9279284 -5.992202 0.33974758 13.054579 14.02011 -3.9312973 3.7612536 7.2790647 0.97059923 -2.6072288 -14.078407 -6.1133966 -8.469469 9.397661 6.86085 -4.7651873 2.388776 -1.2992438 9.637794 2.3752532 4.5546403 2.3074262 10.895182 -6.635896 0.9072902 -8.886152 1.4194778 2.1962144 1.5102445 4.642859	Ochrocarpin B is a furanocoumarin that is 2H-furo[2,3-h]chromen-2-one substituted by a hydroxy group at position 5, 2-hydroxypropan-2-yl group at position 8, a 3-methylbutanoyl group at position 6 and a phenyl group at position 4. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
20843369	-2.0502374 2.6166453 1.4989567 0.20162949 0.7857999 -11.7321 -0.7208629 0.16232541 3.7291927 5.244249 2.270791 -6.6273417 -3.5767472 5.0264215 4.7962713 -3.9029412 1.6760039 -4.682789 -16.060343 7.1794324 -5.808092 -7.2279267 -5.199743 -5.6590834 -3.9550984 1.0274113 0.7440428 4.8214 -4.9626107 -5.489835 -2.707485 -2.1416006 0.4307792 7.6791015 8.246106 1.9633136 -5.3193493 7.552615 0.9029256 0.98937744 -4.965747 0.15110418 0.50149083 5.0467615 -5.02008 -0.29520804 3.0149424 1.3940332 -2.3766398 11.689012 5.089575 0.1782768 7.9353933 3.311161 7.217656 0.81858325 -4.5231338 3.6667416 -2.0286415 -2.3839548 2.7301111 -7.030867 0.38735625 4.4168854 -4.4978647 0.45118138 1.2837088 1.3196888 -0.75338644 -2.3462756 2.3634253 1.1231099 -5.0965657 1.1364723 -1.7615433 -4.758191 -10.602597 7.0132003 0.9038507 3.5198882 -2.9868171 -4.5515676 -2.6918857 4.1272793 0.82110953 -0.76487315 2.567606 3.2143824 5.4561987 -1.2246357 -0.023573384 1.0150187 -1.6918008 3.0749865 0.55548203 -2.016301 7.4150867 -0.32265186 0.41805083 0.057982467 0.97894657 2.5663998 -8.361008 1.3179189 4.0695763 2.040116 -0.2779876 0.17817055 1.8982475 3.7610497 -8.291706 3.1736894 0.22556192 -2.9008422 5.3738136 -2.7252572 -0.6983348 2.745222 4.6708336 7.5204935 7.5595636 0.9437777 -6.665556 -5.031544 4.8660264 -9.560815 10.089794 3.8684022 -4.081897 6.254662 2.787053 0.35884714 -4.5010214 9.073906 8.453977 0.100647956 4.194786 -2.5371842 8.230565 6.681789 -7.146461 0.99733996 1.8248167 2.1439958 16.042023 -2.7347846 -5.302589 8.623393 -6.77311 1.8041602 5.3965745 -0.8387959 -4.1515718 0.6179926 0.6759946 3.5733252 7.671897 4.7962594 11.048596 -1.8473418 -11.01437 1.3190804 -6.221708 0.71201354 4.2055426 -2.834793 14.549313 4.6676693 -6.079046 0.08374401 5.819409 7.789533 4.405392 -0.32038814 -2.2021778 2.2358227 10.722462 9.394181 -2.1051452 -3.9367676 -3.618454 4.517358 -4.4762273 -0.17488836 1.9859368 0.36316895 0.46126434 -3.8330843 3.4812016 0.9964913 5.5086074 6.271721 2.0092878 3.8012385 -2.043432 2.5982423 2.0306551 2.156529 1.5570356 -0.5828438 -2.04109 -5.6475096 5.7354875 8.244169 2.90714 -0.08476989 -1.5559707 -0.56309724 2.3821373 5.3307586 -2.1768076 -0.12149425 -3.0895414 -1.6528888 -0.9700883 5.4641542 -2.4370766 -0.28095895 2.0720308 -4.8620067 -3.615584 -0.90592074 -1.634437 5.480659 -6.206123 -5.250943 -3.6293406 1.9516356 2.1978931 2.4475155 2.26598 3.663065 1.299577 1.2657142 -1.6621368 0.41356435 7.3237953 -0.7059668 -8.301659 -3.511931 0.069198534 -4.0730753 1.0904958 -1.7663761 2.9245908 1.9375874 4.8952227 -6.2995024 -2.4714043 0.5266732 1.8057438 3.8510983 -1.7452917 2.2254255 1.9410043 3.3650491 1.8727546 -8.971639 -4.0630593 -0.008175582 -0.76349086 -4.8359776 -0.5519732 -1.8358655 0.3371843 -3.3129401 3.754163 4.1397247 6.4233217 2.5011604 -0.42375904 -2.7509732 1.5470924 7.439872 9.889892 5.0160804 1.4613352 -3.0691164 5.365454 -0.86346173 -3.707005 -2.943762 -2.4539692 1.491889 10.395486 -5.671188 1.1842635 -2.5515807 9.574174 4.820524 8.058003 -2.9093847 10.765203 -1.6145958 2.4178188 -7.4361362 -0.734678 0.16721882 7.521428 2.5098684	Propylglucosinolate is an alkylglucosinolate that is the conjugate base of propylglucosinolic acid. It is a conjugate base of a propylglucosinolic acid.
5288379	0.7866638 9.615431 0.73737264 -1.3294177 -2.8261201 -24.93399 -0.11623564 -1.6508125 16.835077 6.26124 -1.1628134 -5.819097 -12.076342 13.444548 6.1553655 0.9282932 9.303634 -9.714516 -30.650671 16.468225 -7.6579814 -18.632692 -14.619001 -6.2087226 -14.914699 2.5121517 0.61312115 11.912432 3.3660972 -4.582654 6.210143 -0.62920547 5.8966446 13.550356 24.451952 -1.8478534 -5.558634 12.132875 -0.6560568 -1.2499555 -18.146524 7.576365 -1.342088 1.7340975 -1.85117 -3.304916 1.2675996 5.079777 -4.954313 26.887865 9.953698 -7.514704 11.424946 1.4466126 18.408916 3.3847935 -6.0808287 13.705847 -6.355064 -1.0427603 6.622675 -12.185629 -1.2407366 12.2425165 -8.1942425 -3.6261988 6.201973 7.5370545 1.0604053 -11.826914 -1.2227467 5.0983315 -11.419223 6.101698 2.9667106 -9.97619 -23.980722 17.974434 2.1347404 4.5206475 -13.405295 -11.737397 -4.370692 4.1818113 5.199871 -5.8862777 8.790088 0.7548772 12.070852 -6.3999143 -1.370585 -3.010939 -2.2501783 3.5125682 -5.299091 -5.2595253 9.703217 0.6494236 0.992596 -8.06347 12.350643 -4.954223 -17.603521 -2.3136017 16.883024 7.2828693 -2.8295603 -3.0442293 0.081688136 6.703996 -9.58811 7.4803376 6.0111375 -1.3877044 22.51413 -13.182441 -5.488539 8.13771 16.096472 8.65379 11.998158 4.0926037 -14.631868 -7.78008 9.595807 -27.950054 20.353973 11.681452 -19.980896 9.200657 -2.4159293 4.5581136 -16.843483 18.456318 28.134304 7.1182475 9.438011 -4.0512505 17.348385 18.583237 -7.783323 0.33426338 4.0373683 3.8201783 24.385454 -8.625719 -9.898595 19.796177 -15.030023 2.8495772 10.331147 5.2601604 -9.012645 3.3765345 0.30729508 9.505517 25.251488 11.686784 23.239595 -7.044863 -26.044716 -0.37618333 -9.569951 0.31166893 4.649112 -4.029028 37.607277 10.83109 -15.026713 -3.9255383 12.088811 14.196678 9.845565 -2.530433 -3.9598975 1.753961 13.9956665 14.449251 -5.7611127 0.5852736 -14.145761 2.2970688 -16.013544 -0.45128143 2.6292577 -3.9967308 7.4961076 -12.692535 4.4921 -2.209183 8.1854 5.398855 4.7931147 9.082119 0.9589606 9.962361 3.6819808 1.1579849 3.2338133 2.056264 1.3549424 0.91806597 7.802875 19.287802 8.782064 0.69756275 -0.8721566 1.3311102 -0.08149784 11.280488 2.936264 -4.9995346 -11.503829 -5.406053 -5.955914 11.535115 0.7694072 -1.1540325 3.6187072 -8.907784 -0.8990483 -6.4539404 -2.593215 12.712103 -3.8649733 -14.057081 -11.484426 4.9763823 6.1803093 2.0271542 3.3088553 3.5958948 4.7023926 4.3786755 -2.5348105 3.06018 12.605053 0.95217335 -16.165056 -7.703864 -5.920786 -4.5101047 -3.4661517 1.3269758 10.938452 1.7684795 3.1865008 -7.434472 -4.206062 -6.683392 4.353362 3.475699 -8.987477 8.38882 7.2877884 12.819844 1.5423838 -21.194548 -6.519651 7.0046153 -12.02466 -6.118347 2.2006543 -0.488724 0.5151082 -6.478361 7.120158 4.8738027 11.309359 0.8159274 1.7836798 -0.29310077 1.4426244 1.4837288 21.455332 15.176239 0.23245688 -8.969586 5.451897 8.752387 0.25819376 -6.883756 2.057483 2.931853 10.20104 -14.202821 -9.787485 -8.005209 13.690402 3.4752321 3.9328732 -10.084294 25.000278 -2.144678 3.7973986 -21.201946 -2.90528 -9.01434 9.653385 5.135883	Alpha-D-GlcpA4Me-(1->2)-beta-D-Xylp-(1->4)-beta-D-Xylp-(1->4)-beta-D-Xylp is a tetrasaccharide derivative that consists of an 4-O-methyl-alpha-D-glucuronosyl residue attached at the 2-position of the non-reducing end of xylotriose. It is a tetrasaccharide derivative and a carbohydrate acid derivative.
52921616	-5.9450274 14.626386 8.67774 -1.1486725 1.7215269 -41.527733 4.8640084 -0.959615 25.145609 9.189579 -0.9345492 -10.5798435 -19.358488 12.530295 10.474479 -5.916263 10.828842 -18.358202 -49.138012 23.368828 -11.7262945 -31.613417 -23.472748 -10.869852 -18.624758 4.730199 5.968074 12.550979 3.2507796 -12.958685 4.8416443 -3.9015238 6.754793 18.442972 34.754234 0.7246864 -10.57635 21.260057 5.6761446 0.52220786 -22.848085 8.738616 -3.751697 2.6667573 -6.7101426 0.31167707 -1.7455313 14.786699 -2.5017905 43.68041 15.174438 -6.3779664 20.963488 3.5052075 32.09336 0.16428177 -7.8692646 20.340101 -7.516805 -4.893007 9.582743 -15.297553 2.5331032 11.250618 -13.139753 0.13817236 9.507712 8.216069 -1.8118347 -15.822228 2.0833619 9.862717 -21.428925 9.07462 0.15196562 -13.446996 -35.35095 23.157389 -2.1166024 4.7619305 -19.617443 -15.56464 -11.486345 6.045689 11.6063795 -4.854081 19.143982 5.886878 16.807835 -7.1546707 -2.6649892 -0.46581173 -0.46988854 7.9927344 -3.7711296 -10.097167 18.66219 6.073316 -0.19398062 -7.608377 20.00489 -1.3144203 -28.894735 -1.3540642 18.604378 8.314813 -2.5742497 3.0990422 4.0301485 10.717745 -15.425866 12.705197 7.861837 -4.3691134 30.287907 -19.916876 -9.0531 11.116173 21.451889 16.887636 19.493221 6.789033 -24.063356 -7.829275 13.866932 -40.455315 33.708176 17.05871 -25.516346 17.412733 0.11181873 9.602158 -25.923569 34.341614 44.191795 9.20473 10.809503 -7.014116 33.10983 28.401838 -16.79226 -0.20429258 7.8714294 9.51675 46.3539 -16.584116 -16.236319 34.01859 -26.35592 4.5693693 18.572779 8.52812 -20.361279 8.551661 0.229279 12.150825 38.09749 21.088228 41.431587 -9.15807 -38.63385 1.8771111 -18.613852 -1.7439852 12.624683 -5.7811537 58.060673 16.17495 -22.820023 0.16028036 16.644352 23.137047 17.715965 -5.101804 -6.5553703 1.2543736 28.228918 26.868694 -6.7171383 -4.1105695 -21.952734 4.774962 -20.688475 0.7452477 2.7463098 -7.3954263 6.324581 -17.146734 6.997578 -2.17686 14.490232 11.006981 5.324547 13.696719 1.7297468 15.724774 3.7678437 2.475878 4.573855 4.850763 1.1123595 -3.6773026 11.279709 27.774445 10.77719 -2.45084 -4.5549917 1.1073895 -1.0674176 16.679049 4.514985 -5.433819 -15.718575 -8.109992 -10.746982 17.870342 -5.3811812 0.2786066 10.7774315 -12.727472 -4.5685225 -1.27229 -2.1499038 20.079308 -8.644173 -19.773735 -20.2639 6.6992264 9.145722 10.373082 0.06672825 5.060117 5.2191463 3.0812216 -4.904307 3.144379 22.639135 -1.6897557 -28.888153 -12.944702 -6.580181 -2.9435585 -1.1548171 -5.4059563 17.617573 4.9557486 3.2797117 -14.9991865 -5.65843 -3.936588 7.233601 7.2345076 -13.0692835 11.745159 13.458462 17.706598 0.22498195 -30.63473 -13.743189 7.434311 -14.500493 -13.737658 5.379802 -2.6397972 4.284827 -8.821417 14.961637 11.762423 20.838184 -4.7038155 2.0104215 1.7746607 3.0338535 2.2411895 31.682898 29.75067 -3.3753982 -14.267698 15.660238 13.872197 0.91714305 -5.8738313 4.860498 0.38003206 20.734241 -18.85938 -11.895291 -8.203503 25.192799 7.2175455 11.131253 -12.789039 36.537556 -3.1960387 9.603156 -31.344818 -5.3776007 -7.6144247 17.647346 8.557326	Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is an amino pentasaccharide consisting of two units of beta-D-galactopyranosyl-(1->4)-N-acetamido-beta-D-glucosamine, attached by (1->3)- and (1->6)-linkages to a D-galactopyranose. It derives from a beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-D-Galp.
91819960	5.8864384 10.241476 2.3183675 -6.4235773 -4.0301423 -8.519236 -7.3711967 0.5150121 -12.324421 9.820033 16.65456 -6.7923875 6.153722 4.9740157 3.5641427 -5.01232 6.985049 6.619984 -14.431047 5.2103868 -2.4137928 -2.655554 -0.9128706 -9.260119 -7.508214 6.591198 4.951905 15.403595 -5.640811 -7.1917315 -2.2826371 -7.2423143 -5.4815803 5.049757 16.770132 8.6135645 0.96622336 8.042535 0.40235892 6.7220235 2.7370584 -9.803459 -1.4727119 -0.74082935 -8.632009 4.1047673 -0.040811136 0.77802527 -4.336612 2.5203583 9.886251 6.8388853 7.7429175 6.740764 2.38725 -4.8468637 -2.9638715 1.653314 0.85069525 -5.4429398 1.3773322 -9.351264 -2.7870593 11.546237 2.8264465 -0.16336879 3.6919286 0.5736783 6.812507 -14.067019 7.63949 -1.2099755 -6.01055 0.3185873 -1.5151901 3.8966534 -6.479737 9.663278 4.1308017 4.103872 -3.5133464 0.38720766 2.696143 12.60372 2.6636682 -1.2592852 -4.332031 -0.9854687 10.068535 -8.246903 3.2719023 3.048996 9.180835 -3.3157034 -4.09973 0.62459564 -1.3727092 1.2293435 0.06334275 2.8303754 5.0150127 -0.30327314 -6.599061 -2.271064 -8.150527 6.842783 -2.416457 0.29977944 5.7904615 8.14444 -6.7664876 -0.8277959 -13.891046 -6.4958525 -1.4001129 3.6799278 -9.808796 7.95641 7.067489 10.084728 16.726664 -1.3821034 6.009863 1.9190203 11.569451 -22.208048 11.084069 15.050766 -7.0609074 11.723638 10.450481 -8.434618 -4.942125 1.9942973 8.968017 -6.3019958 3.449011 -0.27754688 12.885244 5.3704033 -2.517376 0.17205448 5.4997373 6.312088 9.725137 -15.989799 -3.746332 9.66348 -7.1669765 -2.4854858 -2.400196 -2.5646465 -11.981628 2.0679674 -0.84459925 0.8234435 -2.1813319 9.773153 15.349299 -3.16476 -12.368181 9.065848 0.58435726 -5.825787 10.457389 0.50828826 1.7319907 11.743737 -3.4964004 5.790954 -1.4133004 9.361776 -1.6837236 4.8990865 -0.82642573 3.8402147 13.967876 3.3873792 -5.2037635 -4.2621384 2.3481944 3.769204 -7.112933 -1.3076731 7.4342794 2.2821486 -6.7618155 -2.2702253 4.6982994 7.6815004 3.7658734 12.543951 2.8829315 -3.6037378 3.5166912 8.718458 9.454109 3.514455 7.3400874 2.3546765 1.6303096 3.0214128 2.672524 -1.01993 5.687249 -4.925098 1.1648604 -7.80143 4.978097 -4.248031 -3.5239568 3.681497 8.207804 -10.316262 5.544144 -4.923178 2.6708856 -9.566244 5.843278 -4.156353 -3.3013 10.939746 -6.014058 4.199254 -16.845402 5.193447 -9.618989 -1.4324049 -5.0737414 6.0152645 7.364547 2.3712158 0.7527706 -6.4236097 5.0641675 -1.3735576 10.279938 -5.896521 -9.825353 -10.268958 -3.0346055 -1.5356928 1.1962575 -4.717339 -0.7018178 6.4893055 -4.340408 0.7894674 -4.6532164 13.054446 10.723677 3.8153439 -1.325164 2.4132717 5.2583385 -6.528007 11.9229145 -0.42036375 -10.854707 -6.4359155 6.954121 -6.2576375 -4.4201236 -4.481135 2.1239278 3.906682 10.763852 -3.1766715 10.049871 -3.2171144 -6.7573233 -1.4312943 0.88173836 3.5050898 -1.8723208 14.277849 1.3248088 4.295013 7.6739135 -6.164145 -8.865301 9.197092 -5.481233 3.232111 8.808892 9.297759 1.0788443 -5.200628 8.696932 7.997933 5.8210287 2.8252015 5.1616573 -1.9750724 3.408005 0.4505165 0.6404216 2.8368053 2.6183267 1.1425434	(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate is a docosanoid anion that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoic acid.
134160266	-2.1634123 3.1957364 2.475145 -0.6772299 2.5418162 -11.2050905 -0.30590814 -0.2873588 1.6099159 5.8271513 0.5640052 -7.1382966 -2.7692442 3.571023 3.805479 -1.5994494 2.6407828 -4.0287986 -15.175765 6.3952765 -4.987072 -7.0752034 -6.3663297 -9.290952 -4.18466 6.0351562 1.1343455 6.774851 -3.383754 -6.4601827 -1.7957318 -2.0396516 1.7419406 8.266102 10.05186 1.8084471 -7.7631216 9.633485 1.4618964 4.1063232 -4.9988794 -2.4880316 -0.19153222 5.366973 -5.9731326 -0.928284 1.0719476 3.0809724 -1.4961436 11.455521 5.281932 -0.58181274 7.402735 3.0562646 9.873046 -2.324775 -2.3927271 4.1852856 -0.6734789 -2.4175992 0.40114987 -9.359986 1.4548312 8.119819 -2.34713 -0.6208683 -0.62371606 2.1365998 -3.1540034 -2.999714 1.5006902 2.5942376 -5.8849883 2.6924205 -1.0599335 -4.1112475 -8.701602 4.2942133 -1.1888993 0.50014 -5.704304 -3.3751311 -2.6283436 5.419151 1.9067593 -1.1975186 3.743474 2.0925698 5.307802 -2.4554234 -0.038728744 3.3251762 1.6174266 2.9279768 0.47305438 -3.917652 3.083366 0.17954135 1.7190242 1.4008024 3.9672043 3.6991239 -6.614656 0.9058848 3.0182858 2.8802812 0.98277503 3.5078936 2.245192 6.063692 -5.50767 4.5542345 -2.381813 -2.226673 4.309155 -6.174315 -1.2309651 2.6459126 6.92584 7.5082583 6.8345795 3.3237448 -6.709984 -2.9407518 4.720314 -11.492444 10.493647 5.8317943 -5.3884306 6.447488 3.9733462 0.06458154 -5.0537796 9.658012 9.012991 -0.45792866 2.3838894 -1.0619335 10.735978 6.1503863 -6.7377625 1.0976819 4.0241275 5.5785103 16.381268 -5.0070276 -5.536589 10.333639 -9.903057 2.5975385 4.6201887 0.53983825 -6.35668 2.8220198 -2.0732908 2.744249 7.3382063 7.061068 13.555102 -3.596167 -13.03746 2.0145018 -5.356826 -3.083429 5.3846602 -0.95760465 14.493942 7.7160363 -4.957543 1.6372311 2.8135622 7.026836 3.116252 -0.32694295 -1.1986027 0.52122 11.679181 7.9102545 -5.963458 -5.7737603 -2.405169 0.8375599 -4.59582 -0.8101202 3.9165843 0.4299429 -0.93830466 -6.2717757 4.0649023 2.7704911 6.3537145 6.0825105 0.17544842 1.508805 -3.035025 5.45811 -0.4335422 2.6394715 4.5150223 -0.7524713 -2.3115757 -3.8715901 4.4420547 6.906916 1.5659362 -3.7297382 -1.0671905 -0.8212458 1.8067685 2.2622237 -1.9094379 0.62313974 -0.8114515 -3.780188 0.06321743 5.5994167 -4.824303 1.0617846 4.7060385 -5.576624 -2.6066878 0.7461802 -0.92257106 5.45867 -10.585241 -3.016283 -4.573502 0.20351034 -0.22814335 3.9894435 1.8502327 1.8713791 -1.4857666 0.026280511 -2.408431 0.7197078 7.6407356 -0.20765682 -6.249604 -1.984347 -0.11423321 -3.783764 2.0405843 -2.2849452 3.652802 1.6451483 4.244366 -6.539965 -2.652291 2.814999 4.11312 2.4437847 -3.2164245 3.498403 3.3875787 3.2399802 4.0956273 -11.835937 -6.387281 -0.24961153 -1.2674952 -5.7323356 -2.9979343 -3.9261062 0.96957767 -1.4735657 6.14663 1.4848666 9.234962 0.1830909 -2.452231 -2.4141996 3.0357213 6.4515686 8.047202 7.6712093 -0.4409957 -3.9250896 4.474493 -2.1069264 -3.0177746 -3.2454898 -1.9917142 -0.6922767 8.70439 -2.6709428 -0.6730312 -1.192805 9.026767 5.1389184 7.1961837 -1.199907 9.294344 -0.7303976 3.365064 -7.909801 1.866985 -0.15936837 7.3367505 1.804422	6-(methylthio)hexyldesulfoglucosinolate is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 6-(methylsulfanyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
6506479	8.414913 16.500618 4.8919134 -12.487006 3.2247698 -12.872011 -10.572008 6.131481 -16.545189 12.767667 25.844105 -14.542892 7.883743 3.4162745 1.977078 -9.3638115 4.5917296 13.321753 -26.883156 3.9864683 -5.673495 -6.447266 0.79595053 -19.614977 -12.8032055 13.38415 0.7915606 24.22261 -11.917902 -15.022561 0.34219965 -12.9879875 -8.345492 9.518187 25.483532 15.408285 -3.9523065 27.352158 -1.0443437 12.48627 -1.4417347 -18.466915 -6.2200365 -7.3088355 -21.965206 4.566061 1.382667 3.6200476 -4.408718 8.356094 21.100296 8.531692 16.601133 9.883785 11.667088 -15.321114 -1.0432678 -0.635449 -2.8461025 -10.187674 -0.30248535 -22.36251 1.6825484 26.672573 8.083719 3.9726896 3.9228497 -3.0803795 12.668292 -15.8949995 4.428134 -1.9985365 -11.333727 8.892494 -2.0239651 7.196518 -10.510198 16.73745 7.4881663 7.878021 -10.125596 0.2181207 2.6449237 18.954725 4.1247883 -0.7956952 4.6651044 4.613205 26.351572 -16.148901 2.7743576 8.827086 17.70036 -6.0029283 -6.106451 -0.29115668 5.906143 0.38905725 9.656375 12.216198 11.978299 6.4570007 -9.917598 -1.5868967 -22.604588 10.109099 1.673645 -3.0057712 10.652399 21.738474 -12.698648 3.6801322 -24.449318 -7.6419463 3.9947507 9.35577 -13.134928 12.687221 14.170374 17.73006 30.851006 1.4960141 -4.0375195 1.2736613 17.197338 -44.792175 24.067602 31.315142 -3.948979 23.930475 22.914698 -17.06303 -11.2612505 8.919845 18.72777 -4.539542 10.581888 3.104527 28.460949 7.724275 -9.984248 1.3685045 3.6396787 9.223972 24.828018 -33.429848 -6.0670037 26.253738 -19.096497 -0.3126668 4.367239 -1.3559407 -23.363838 3.9856193 -9.071526 8.074566 4.9118114 23.326416 34.640743 -6.308833 -22.659317 12.314356 -9.893503 -13.87904 21.76758 0.4897362 8.928501 23.794159 -10.582869 15.380503 9.174611 20.797672 -1.0957814 7.0661697 -2.1610005 1.6360438 32.909046 8.29771 -17.998114 -18.150984 1.6824864 6.6471786 -11.009617 -3.8400872 16.315916 6.527666 -9.059908 0.76171607 9.087747 15.645505 7.5048194 28.605818 0.31881818 -3.8704848 3.1642845 6.601015 9.49329 12.146314 10.025834 5.9851995 -9.0992775 0.27351183 6.358461 3.107849 10.124624 -9.890991 1.9415002 -6.7544856 5.4999905 0.31606704 -10.865046 1.0799332 12.654644 -19.314241 1.6245947 -2.7504325 -2.4319155 -7.7103586 19.798923 -7.7065864 -8.732957 18.28168 -14.139526 7.5372686 -37.07814 5.7362523 -16.653324 -2.8932688 -9.699435 11.938059 11.200199 7.4431324 -6.4753156 -14.817198 7.411138 2.0865393 26.239761 -4.8427763 -17.035477 -7.6770773 -3.3489544 -2.322294 6.7976413 -7.9306235 4.0575004 8.337448 -1.4473121 -0.1355025 -6.5132637 22.832483 14.739486 4.7747474 -0.54130745 1.6804281 7.6245766 -8.308268 16.84512 -10.964113 -17.415268 -12.178208 10.50375 -11.330283 -5.1037765 -12.1267 13.857145 1.3881574 8.79554 -11.023619 17.918617 -7.0577984 -12.337141 -4.1828384 4.834561 4.3018203 2.236531 28.963837 -4.242505 -5.2874193 17.371168 -9.828079 -9.891481 4.9377193 -10.537718 2.1158829 17.480825 14.174573 6.462691 -10.648868 12.940748 12.102487 15.491514 6.316409 13.325637 -4.454302 13.190379 -9.35903 2.7227683 4.9032683 5.0708466 8.548039	1-hexadecanoyl-2-(4E,7E,10E,13E,16E,19E-docosahexaenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:6 in which the acyl groups at C-1 and C-2 are specified as palmitoyl and (4E,7E,10E,13E,16E,19E)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
11735	0.13847396 1.6904489 -0.6710528 -0.7240078 -2.0486104 -1.3320944 -0.99385464 0.15783355 -1.4153891 1.6035937 0.5273765 -0.7102925 1.0078499 -0.3312291 -0.27926087 -0.13280787 1.778299 -0.92489177 -2.2921424 1.451128 -1.2524542 -1.9788172 -1.0817212 -2.5792675 -1.8160223 -0.50792587 0.41598627 2.3448644 0.37547705 -1.3606648 -1.5217949 -0.57489544 0.9749201 1.9615186 1.0417325 1.2824128 0.17235726 1.2437354 1.3312837 1.6482528 -1.4030147 -0.041126043 1.2925583 -0.37202471 -0.9857338 -0.27796626 0.26835823 -1.3149718 -1.3459426 0.06361006 2.2314174 0.06481977 1.0886579 1.2184206 1.8372235 2.087153 -0.6472395 0.29013407 0.17661572 -0.28280598 0.403166 -0.862286 -0.2559407 2.3091948 -1.363485 2.1503603 1.1339828 -0.057308316 1.4381762 0.7272801 1.6139339 3.271253 -1.599551 -0.72803104 -1.0106875 -0.9559659 -1.9734116 0.31599408 1.0020914 1.4414165 -1.4867165 -1.2998538 -0.18350874 1.11525 1.2083412 -1.8414928 -0.9651034 0.6831597 1.3478533 0.6985686 -0.16916068 0.0027306378 0.5248192 2.1344929 -1.0740566 0.30731717 0.6809855 -1.8105394 -1.5138009 -0.38977015 2.4555857 -0.954862 -2.179849 -1.7401884 -0.42192486 -0.12985288 -1.690897 0.35947752 -0.11494306 1.6765038 0.5317792 -1.2088972 -1.1850401 -0.07259053 -0.93221664 -0.30639267 0.30946457 0.78842586 0.46218717 0.7658329 -0.21708566 -1.1583331 -0.39221913 -1.0627692 -0.6416859 -0.65447354 1.2941732 1.2898574 -0.7270888 -0.08776541 0.728514 -0.7283105 -3.4525306 2.0111024 2.1533015 0.8233967 -0.15685083 -0.1859128 3.5343978 -0.3843359 -0.23427416 0.11376522 -0.23974814 1.6112157 2.1295264 -3.7070057 -1.1263045 0.9895727 -0.8790145 0.76449704 -0.67162037 -0.64221394 -1.2147617 0.82243294 2.036367 0.2401605 2.2747107 1.4874482 0.43050274 -0.55839765 -1.7486634 0.7977925 0.3258662 -1.157511 -1.5660982 -1.8503351 3.411851 1.7273138 -1.7061889 0.453519 -1.2828014 0.16073759 1.0933273 -0.10711233 0.85692966 -1.0506057 2.4082193 0.32961097 -0.117935434 -0.6928785 2.0722795 -0.5741148 -1.8555316 -0.3776488 1.6593533 0.4388181 -3.9935582 0.21301638 0.7458491 0.053319212 2.5120292 1.7739494 1.3933604 -0.8806982 -0.9230966 -0.008270353 3.1311862 -0.15685233 0.7229452 0.077220865 -1.6322315 -0.706862 0.9833879 1.4136453 -0.9861853 -1.1292493 1.2231627 -0.51051795 1.4798111 1.0046221 -0.35300556 1.5997225 0.52614003 -1.1077766 2.9502332 -0.5081686 -1.8066223 -1.1957047 2.3940144 1.1949357 0.82571125 1.3569939 -1.5653477 1.618263 -2.7148361 0.95155644 -0.67950755 0.75589097 -0.54760313 0.80389595 0.7910423 1.2959853 -0.039108634 -0.7786543 0.7740704 0.7353926 0.5003482 -0.39418614 -1.7147017 -0.30859017 0.20370965 0.16646136 -0.38615936 0.18962589 -1.0417395 -1.9183033 0.0042003095 -0.03256064 -1.9322993 -0.9290401 1.0986533 0.7489908 -0.26808465 0.3146757 0.18706478 0.035475876 1.3721962 -0.52535343 0.80110544 -0.55335855 -0.3928934 -1.181457 -0.0843491 -1.5652657 -1.5593004 -0.19957139 1.1338316 -0.13948925 0.40018475 -1.0479543 -1.8262503 0.706743 1.0630736 1.6925468 0.8104748 -1.6925554 -0.90797657 0.70580924 -0.979475 -0.650144 -2.7060652 -0.05439189 -0.084325135 -0.13227421 -0.7463718 -0.7070267 -0.45306748 -0.50744575 -0.06351186 0.12005993 2.1383967 -0.25867945 0.63062817 -0.4520371 0.44261622 -0.7059715 1.1278137 0.94328123 1.3021058 1.1743302	2-chloroacrylic acid is a chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has a role as a metabolite. It is a chlorocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 2-chloroacrylate.
66245	-2.8912227 3.4357903 -2.2672052 -4.0947213 0.9187556 -4.2195706 -4.179515 2.2978532 -4.829618 0.7535976 6.893437 -6.426914 -0.19665316 3.4504704 2.8594854 -2.3067064 -1.2866896 -1.2742777 -8.537176 3.7564983 -7.221785 -2.789478 -0.84164834 -4.72418 -1.1777102 0.14823078 1.2523515 5.8257747 -4.224599 -4.1501374 0.6707666 -2.3590813 -0.36473286 5.5676966 1.4069172 5.8959103 0.21186271 3.1661367 -2.2309618 0.5084545 -1.824498 0.4315208 -0.6106805 -1.717133 -3.373762 -2.2201645 6.8763556 -2.9287703 -1.2848175 6.887926 4.766636 2.747316 2.9181767 1.4170823 -0.32976696 0.36650562 0.48676372 0.6020856 -2.9931047 -2.5234556 0.26034865 -1.4153999 3.0818775 2.3113024 -2.710071 1.8060007 2.625858 1.3705736 -0.40166122 1.2313098 0.95089054 3.2164714 -3.888177 1.0200257 -3.474857 -0.4968252 -4.5859447 4.6177382 5.911889 8.51643 -0.7823636 -1.1406469 -0.9141548 2.7811656 0.06602685 -3.7418122 -0.45775792 0.4694686 8.953364 -0.5296811 -2.8640356 -4.7543902 -2.2761195 3.3466206 0.7693298 4.298367 2.2323468 -0.3381722 -4.1449594 3.6202693 -1.3482344 -2.0083065 -5.0692525 -0.89698803 2.016798 -0.89095634 -2.9550714 -2.3470027 0.16216278 2.876128 -7.2174797 -4.8006673 -3.9446468 -1.4519025 3.592635 -1.8882488 2.7695756 3.7097182 -2.3938787 6.686868 1.4852977 -0.5790336 -3.8529599 -1.8328868 4.8002305 -4.157035 7.005064 4.3985353 -1.495045 2.261358 6.4593773 -0.93656456 -5.1378617 3.8415916 2.0920181 -1.4145665 -2.5701215 -3.322857 3.959704 2.2572196 -4.205713 -2.0943668 -0.6422926 1.7417407 7.26548 -6.8546333 -2.6185136 3.333455 -5.2227454 0.1374556 4.819635 -4.129846 -5.764279 2.668879 -0.43030757 -1.6131649 2.4427676 0.69347656 1.0857918 -4.7317395 -0.3790603 -1.0737693 -4.7902875 -2.8668478 4.163936 -1.9044296 5.735071 3.5949247 -1.8787988 -3.0238655 -0.6735348 1.2259045 3.8063724 -0.7199425 -0.03868763 -2.2295303 5.7114515 3.474673 -6.6166596 -4.741418 4.2467937 1.2415937 -2.9661984 1.4135679 3.3910828 3.3940308 -2.445937 3.068183 0.61995065 2.3617404 5.15671 2.0670848 0.603864 -2.0544288 -1.5073762 -2.9985945 2.588172 1.3784969 0.77649015 -1.2515186 -0.4043858 -6.8816047 3.3447835 4.0244603 0.53783387 1.4221188 -0.384157 -0.0824275 4.316532 2.6983662 -1.4452076 3.2489352 0.06191946 2.0445542 1.6864473 2.9769988 -2.0457852 3.1626942 -1.7370988 -1.1346154 0.9090483 -4.5561104 -5.729007 -1.1909344 -6.082197 0.09956339 3.9663851 0.39405006 0.034505755 2.1257486 -0.008220144 8.191889 -1.3435712 -2.5521283 1.1083091 0.27689496 0.56744045 1.3843501 -0.32758835 -0.6100085 0.7836855 -0.9545923 0.39323905 -1.9265006 0.67421836 0.14208005 2.3697577 -1.3651353 -3.93087 2.2614968 1.622751 5.081724 5.2371287 1.4054376 -6.450122 -1.6159168 3.2079427 -1.734942 1.5851771 -1.6574998 1.0898259 -1.4945935 -1.5387118 2.6275573 -1.9652542 0.7152805 1.3044122 2.1746933 2.749562 2.6932273 1.9322748 -3.6091635 -1.4195931 4.2681384 9.654502 -3.7827065 2.0578258 2.2821484 2.929685 -0.4207199 -7.359408 -4.611841 -2.9934149 7.1989536 7.8703766 -2.0846987 2.173804 1.1280692 5.712115 -0.653902 4.9396462 -1.2198713 6.0824046 -5.81183 -1.3767905 -5.9930344 -2.0514865 2.1875086 1.4313004 2.1768584	Sotalol hydrochloride is a hydrochloride salt that is the monohydrochloride of sotalol. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It contains a sotalol(1+).
86583485	10.111389 21.028233 8.113433 -12.677853 6.6994615 -27.703585 -5.012129 19.415459 1.7646711 14.885164 19.992697 -18.987572 -1.2050536 4.062329 3.170006 -13.636132 2.0891738 2.035317 -33.928646 11.279938 -26.41794 -20.707747 -18.644497 -24.333902 -17.920433 12.5745 4.8605485 20.451212 -11.483768 -18.726765 -1.5469428 -6.386589 1.3136413 18.674126 22.07243 11.169879 0.077777915 26.584808 -1.7753056 12.165107 -15.8782215 -6.705736 -3.4506514 -8.343113 -22.06386 1.7970186 6.282593 1.6737912 -5.2587776 10.6813965 27.17332 1.0939722 15.946296 13.849403 21.704103 -9.558839 5.2878203 -3.5849152 -9.095534 -12.244649 4.0355515 -17.34283 9.379097 19.155626 0.85265744 0.8234781 7.629941 0.426675 6.9785824 0.40671608 0.42509973 6.031437 -22.087923 9.684619 -4.5950403 1.7739602 -18.582733 8.785641 5.782876 6.8248606 -13.016711 -12.785192 -1.8534462 11.185998 4.0999193 -3.628056 14.226233 11.975623 21.129866 -9.934813 -2.427561 3.569001 7.5068917 2.6101792 -8.486543 1.1865777 15.62261 -2.4054244 7.626236 7.966983 12.842548 11.478532 -13.315752 -2.2535906 -8.696264 -0.9753471 1.2791768 -1.6258235 8.771208 26.86868 -20.903204 -2.1528134 -15.877616 -2.5749197 17.089193 -0.80595565 -2.2656548 1.6271021 18.27128 17.685091 26.205107 -0.9963538 -29.686256 -1.9030358 13.014303 -30.16836 32.36318 22.69085 -0.098377466 21.985344 20.087091 -4.2580323 -19.864729 20.653965 27.429352 1.0336258 11.271902 0.95043063 34.208923 12.5451765 -4.7411456 -5.6609488 4.25689 19.845823 33.18458 -29.718824 -6.5035954 31.70186 -24.003809 3.7279153 15.757485 1.6462607 -25.613447 1.9036909 -7.53474 6.264096 21.952839 24.946098 28.86659 -9.369193 -18.80176 4.418631 -23.11311 -16.153807 12.512665 -13.19044 29.980844 16.819822 -21.703278 3.5967581 8.580108 17.234114 9.330724 -6.0158916 0.24352556 -8.490588 30.908386 13.744548 -6.2845907 -15.8485155 4.0137506 0.6581182 -10.061212 -1.4914868 14.808641 2.630946 -4.783256 -1.6476759 7.5645275 5.7987 16.517178 21.014042 0.24617463 -3.4020596 -9.63679 4.84066 3.2419195 0.86292255 -0.50303614 -1.9155232 -14.903459 -11.411703 13.090835 20.346502 2.825202 -1.314779 4.5167317 -1.514412 13.945919 14.686336 -0.6360485 1.0763468 2.760231 -0.87687093 0.14207917 9.967667 -10.161131 5.628953 17.63489 -1.7514275 -4.409016 -5.1028237 -12.482077 9.722977 -28.236958 -10.038481 -6.2055173 -0.30498123 -4.1676826 2.9908168 -2.1282086 14.971433 -9.999938 -9.069929 3.18616 2.1022224 24.856548 -5.1129684 -3.2873626 -2.6714718 8.095819 -1.9875928 0.2916758 -8.893523 14.880111 -0.0032049492 5.2878175 -6.736402 -6.3946395 2.7991526 17.644629 7.237288 4.647923 1.9821426 -2.94497 6.6035337 8.218041 -23.685644 -7.6442213 -6.2693343 0.63019055 -11.039478 -2.02415 -5.970852 10.124726 -3.4782536 5.4228144 -0.21856381 15.294692 -8.432158 -3.1221244 4.007699 16.0886 2.3766 23.597572 9.64799 -1.767283 -16.204723 3.7741468 0.27534622 -0.5256874 -9.375816 -11.5728035 -1.5447617 19.163958 -6.3200526 1.0584337 -7.9115896 10.838352 -2.0022514 24.012093 2.8165858 18.045362 -7.7708235 5.062685 -21.537806 -0.7362529 8.308011 9.874836 10.573069	2-carboxypalmitoyl-CoA(5-) is a 2-carboxyacyl CoA(5-) arising from deprotonation of phosphate, diphosphate and carboxylic acid functions of 2-carboxypalmitoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-carboxypalmitoyl-CoA.
135407110	-2.037631 5.919387 0.6684007 -0.37128335 1.758615 -10.022858 -3.9994974 3.5821657 5.8520365 2.1346843 2.033951 -6.2335577 -2.6329753 8.753096 3.3331254 -1.1580915 2.573843 -1.0190403 -13.940757 5.4114776 -5.4575286 -5.117219 -6.461271 -3.833918 -4.1038637 -0.041888848 -1.0404687 4.17818 -0.4806697 -4.026782 1.3940855 -0.39437258 3.8312776 3.9857156 7.4479218 0.61738104 0.6027696 3.7668858 1.9739773 -1.2485956 -4.4723077 0.91346335 -0.84355515 -0.6956406 -3.0906255 0.0032960102 2.5125008 2.0945706 0.30968526 5.9455743 4.543365 -2.01829 4.7971635 2.5374968 3.9218483 -2.211655 -1.7381281 -0.838001 -3.8803823 -2.5790462 -0.48560184 -2.3840544 1.7041564 2.358099 -4.0727677 -0.27772617 0.057287723 2.61997 -1.0305915 -1.4900821 -0.3981499 2.6408985 -3.6375928 -0.51294994 -1.3465865 -0.58230585 -6.539856 5.788451 2.1076589 4.137714 -1.0232736 -3.6159735 0.84533346 3.5101924 -0.47916907 0.38208345 6.3580637 1.3007493 4.310976 -4.2631383 -2.3523488 -1.9916118 -0.13236608 -0.24373668 -1.3748882 -0.59768 2.516961 1.963436 -2.5135741 -1.7736384 0.32923165 -0.32520425 -7.0592027 -0.33369482 6.113306 -0.36186135 2.9782705 0.47600275 0.046594284 3.7940524 -2.971308 -0.56143665 0.8162422 -3.0565784 8.750502 -5.1632657 0.31733757 2.24399 7.7545333 6.0468817 5.8742185 -0.55900306 -10.283146 -1.0441502 5.6346645 -7.640282 10.366226 4.209115 -1.7140704 5.0764236 2.8788335 2.3583179 -7.7186527 6.233313 13.368659 3.0240688 3.4475443 -3.5700512 8.043809 9.847462 -1.7067941 -1.3949392 3.6037655 5.234033 11.015594 -3.6796339 -3.790686 8.0835705 -9.293748 1.2301595 6.8318815 1.6957338 -11.422425 0.26907542 -1.0268357 0.22586827 9.236076 3.65061 7.5058956 -5.278433 -4.6627536 0.7581681 -7.6222816 -2.6086407 3.222725 -6.8292394 14.287485 2.8191988 -3.267239 -0.9712314 1.2172458 0.47527084 6.762117 -4.0525417 1.4096485 -0.7822583 3.6839757 2.0445125 0.9858277 1.94824 -0.96444005 -0.7980239 -2.5181522 -1.7331996 5.3680954 -4.4803762 -0.6241421 -1.2909168 -0.5866336 -2.4046128 10.059205 1.4419668 -0.61207056 0.70724094 -2.9236119 2.5440252 -0.5291584 -2.4996524 -0.7446436 -0.8553861 3.9027076 -4.414353 3.5623906 5.4889565 1.2516431 3.614318 0.80240977 -2.176563 4.2066293 5.6565447 2.60255 3.4500413 -0.48964453 3.4921582 1.41588 4.9895477 0.35491526 3.5321436 -0.18954378 -3.1832063 -0.14594704 -8.58446 -3.267565 0.7532034 -4.392149 -5.20281 -1.1896919 -4.2204514 3.077634 -2.760354 -2.2277675 3.216588 1.6836216 0.32780164 -1.2756703 0.58427274 4.532507 1.2785332 -1.6347777 -1.4217669 -0.32751366 -5.91571 -4.895142 -0.6402567 4.282516 0.29250047 2.9370646 -0.8768468 -2.266998 -1.1337965 4.524923 2.997122 0.63351506 1.493414 -0.05094087 4.523861 0.92376655 -9.622716 -2.8121402 -1.5869393 -3.4435027 -3.1415637 -1.2185721 2.8827934 -2.320581 -1.7214823 1.6324419 1.6285725 2.772147 0.88017356 1.8531114 1.5594566 1.3703531 2.8783355 10.014393 2.61226 2.743324 -1.7834536 0.52132106 0.80285496 -0.05750595 -3.7320752 -1.6532019 1.1946365 4.8790708 -5.798199 -2.1964993 -2.9505863 4.339986 -0.85931706 2.88806 -0.66733855 8.345416 -2.6088562 1.950319 -5.748489 -0.55441767 -0.08090936 2.3742507 2.139939	Allopurinol riboside is a nucleoside analogue that is allopurinol with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a metabolite. It derives from an allopurinol.
23724746	-3.3763995 6.0935 0.32044116 -3.1583316 0.7091068 -15.762524 -2.8372064 1.7122842 5.4762506 1.4306333 8.34178 -11.010083 -2.0395596 14.957628 9.948322 0.11746551 7.4986486 -1.8719378 -22.206936 8.806965 -4.6912203 -13.1374855 -2.6871424 -7.606964 -1.7521231 0.5001095 0.5194099 11.271271 -1.7298352 -5.282283 0.75571734 -2.1061034 6.0624423 7.5177345 8.358095 3.697683 -1.6572437 6.577248 2.5482297 -3.2077634 -6.680859 1.1937214 -1.8968996 -7.7171774 2.000372 -1.5777913 7.3657904 -1.065561 2.892336 14.87231 8.381552 -1.1149199 6.7418976 4.366969 4.11118 3.1179857 -10.426585 0.96958387 -2.4793627 -2.5862753 -2.265088 -4.7290854 -2.917458 3.3249514 -2.4524229 -2.5973446 3.5318313 4.0260415 -3.6064239 0.91163945 5.8435373 -0.19396877 -3.5850358 2.1311855 -2.670389 -8.194938 -14.138203 15.812134 8.967699 8.55341 -0.43173617 -7.7638884 -2.1018634 1.1097859 2.7255073 -1.7116868 2.3532588 -3.3753493 13.018877 -6.0783033 -1.7592813 -6.369364 -0.5181671 0.42222166 1.3058203 -0.16954103 5.862714 3.0258517 -6.041539 -0.7032105 5.6496506 -8.843313 -14.258981 -1.5400903 9.065035 3.2955222 -0.6749091 -2.351223 3.7253013 -0.80667025 -6.9083014 0.31503713 -0.2701452 -2.4179368 12.779389 -6.99796 -2.1449444 -1.1511556 7.2742167 10.900514 9.652332 0.87627417 -10.953211 -3.903219 11.161379 -15.591273 11.623007 7.929922 -10.399961 5.3076634 1.1185272 1.0380619 -13.252511 3.0355315 20.051682 9.470665 1.201762 -6.3946424 10.461105 13.936496 -7.244975 -0.9267842 0.29571664 5.7097335 18.585863 -9.3471365 -6.645323 6.541452 -11.642192 1.6740081 12.821387 -1.754683 -20.839342 4.638697 -3.5951211 5.884305 13.50251 4.5975857 5.7189283 -9.269468 -8.6693125 2.6097772 -3.9284422 -3.60786 11.412608 -3.9569192 22.567081 7.4692454 -4.7373877 -5.690208 1.3898147 6.5736914 9.727969 -5.1467705 -0.11715282 0.09408163 8.742967 4.232478 -3.6291993 5.9545455 -2.387162 -1.9792106 -14.314861 -5.85734 3.6119838 -5.7475896 -5.567562 -0.04761453 0.16493909 0.57918733 7.661761 2.6219718 2.4991505 4.030543 -7.1876354 3.5188692 6.214473 -3.204568 -0.20355828 -0.829612 3.1529496 -9.009033 5.555473 7.762108 1.1684206 -1.8431381 -3.6971703 -4.1864004 4.579467 3.6323571 0.27018073 6.6419644 -2.2594662 -3.3423684 2.0261614 2.7012453 -0.94855 4.5905037 2.0416076 -6.353773 2.2141457 -8.029584 -4.973624 3.1394832 -7.446582 -6.7523947 1.9564922 -3.81466 4.448159 -4.487665 6.0154614 9.493018 6.1463175 -1.5609597 -5.689776 -1.0861745 1.7287698 0.6275978 -5.7563515 -6.7663174 -1.3999846 -8.510018 -6.639345 -0.60288805 6.1098957 -0.07119503 2.6686108 -3.2670443 -2.5396762 0.68151015 3.5861926 9.46017 0.24216267 4.1890426 0.17988212 2.800312 3.0255823 -12.013535 -2.790941 -4.5541296 -2.521426 -10.196248 -4.578057 2.188236 -7.409044 -0.42489207 5.2498946 3.0369906 4.820889 3.6828377 3.899383 -3.115558 0.4643208 12.451517 13.328473 4.9187493 4.886208 3.8902388 5.5432754 0.2799132 -10.472926 -8.007759 -5.334392 6.144632 11.61734 -9.700687 -0.26920944 -2.540239 13.355255 4.56195 0.47137913 -0.49628764 13.542838 -1.2745825 5.446858 -9.924994 3.795293 -3.9723449 6.3141174 5.772098	Bracteatin 6-O-beta-glucoside is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It derives from a bracteatin.
119058196	1.9802192 5.586717 0.6105968 -4.115774 -0.17650662 -5.920262 -2.9942493 4.106592 -3.4748309 3.2737083 3.8347213 -6.747835 0.22350785 0.40554935 -0.33819926 -3.9064062 0.97491306 3.1123576 -11.167894 1.9148964 -3.9497857 -5.1518216 -2.1840944 -9.372996 -3.7686276 6.363081 1.4129246 8.341868 -4.090483 -5.928958 0.9157768 -4.201348 -0.44883674 6.3786683 8.231941 4.5984616 -3.55048 9.67549 -1.8417518 4.706798 -2.9296026 -4.011959 0.41987678 -1.0579568 -8.36239 0.351602 -1.6666323 2.8815582 -1.2933114 6.5250034 5.467657 2.4689357 5.308969 5.07374 3.627825 -3.9284194 0.6770332 0.48899013 0.5047757 -3.1280055 0.27208275 -8.912393 0.87962997 9.998924 2.6899223 -0.5541955 1.9174018 0.3925398 3.300053 -4.319478 1.4928031 0.7728143 -4.6142006 3.2278862 -0.6500863 -0.20086446 -3.3840473 5.996432 1.062014 1.6472671 -5.565906 -2.33165 0.80054814 6.21324 2.250762 -1.4890378 2.1859422 1.6001651 8.966674 -5.485831 1.5118159 3.8376732 4.672962 -0.7132139 0.10313296 -0.09971544 1.1776211 -0.17700507 2.414518 3.161334 4.4193025 1.3088322 -5.8884916 -1.6411498 -3.736494 4.6138716 -0.3930357 1.7914803 2.5844152 6.639735 -3.9950128 3.0278957 -6.8168836 -2.784994 1.9600296 -1.332479 -2.9127412 3.9519806 5.539402 8.234793 8.521793 3.1009448 -4.599152 -0.44928035 4.3274007 -13.243886 7.5328183 9.291872 -2.5407481 5.314754 8.150419 -4.0901155 -4.985292 4.2011876 8.317148 -2.6280863 3.4763782 2.4618585 11.928527 2.2873902 -4.2693167 0.4269929 1.0016685 5.6299677 9.397021 -11.969366 -4.708695 8.927716 -6.9272375 0.6501529 1.3148117 -0.3839717 -7.963041 2.7871387 -2.571437 2.5073462 5.7846465 9.045462 12.302514 -2.3435533 -10.254335 2.5865972 -4.009545 -5.4589577 5.845276 0.029176444 7.617528 7.1619854 -3.9969873 4.7747188 2.2030344 7.436348 0.4799009 0.5282694 -3.2793078 0.69723445 11.5465765 5.9670715 -7.2014246 -7.862775 -0.22934783 0.9097863 -6.12565 1.3769393 6.088206 3.294753 -1.9684939 -1.4767852 4.6679683 6.290354 2.9667706 9.397139 -1.0623231 -0.44516516 0.6945298 3.3956766 3.0403826 4.646136 4.6358247 1.0932529 -3.7294257 0.34182763 2.6162016 4.075358 2.2102315 -5.0993595 0.5148901 -1.767856 0.92479664 0.28363773 -0.8997686 -0.022890478 3.1152215 -7.64391 1.611133 -0.5057944 -4.0542755 -3.2771666 6.3614707 -3.5658002 -2.311381 4.3865905 -3.960984 5.854409 -13.681306 0.9444937 -5.9080863 1.3457909 -4.5258794 5.977211 0.68798107 1.1915253 -2.126459 -3.341096 1.5988854 -0.58740246 9.337031 -0.4747126 -6.099359 -3.4382694 -2.0784397 -2.366197 0.94098496 -1.5556403 3.6787481 2.1229317 1.2077495 -2.5927813 -4.297751 4.876781 6.8032665 0.5430365 -2.5167882 3.3425453 2.5610452 -1.1623166 6.4996905 -5.6730375 -6.9082527 -3.798465 1.0837307 -5.2760134 -1.3317056 -2.5823097 2.8686223 0.3805572 3.5878975 -4.302693 6.864631 -2.6747308 -3.5972037 -2.066687 0.9448792 1.2286745 2.4552941 10.18225 -2.1078672 -2.6364803 4.840695 -2.557505 -4.52707 1.191958 -0.20446143 -0.35264623 7.212946 1.8418096 -1.7014271 -1.5813613 7.7973194 4.7637014 6.3063884 0.15913741 7.1611414 -1.7096882 2.211473 -6.7070403 2.9739661 -0.6270657 3.2370434 4.6379313	11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).
23421194	2.2676158 6.1972356 3.5768535 -1.6214997 -0.81802917 -9.1132 -0.4375501 1.7432737 4.891843 3.4928737 3.87566 -2.7212553 -3.4011996 3.3065908 1.2933059 -2.5402608 3.0909534 -1.830279 -10.749996 4.29862 -3.6707761 -8.244324 -6.798996 -1.120115 -5.931582 1.6206132 0.48857972 3.7587576 -1.2704064 -3.631286 -0.4731583 -1.8261387 0.93237996 3.5187445 7.6556845 0.7013691 -1.2431412 5.6526575 -1.0103303 -0.5448056 -5.872142 1.8513303 0.558805 -2.3573928 -2.287724 1.4289594 1.028639 1.7900902 -1.7881358 4.056669 5.101929 -2.57689 4.42643 0.6682649 5.5067835 0.94094384 -2.9521222 2.7094762 -3.599373 -1.9373821 3.578674 -3.7228727 0.71618265 5.3701267 -0.46253267 -0.40520537 1.870132 1.2546587 1.3183981 -3.2980447 -0.91001284 2.6442885 -5.006261 1.8478401 1.4465542 -0.9039376 -5.6162977 5.08554 -0.23756146 1.3814919 -1.4398525 -3.5630155 -2.2596946 -0.1132324 -0.51196164 -1.4430511 6.5152764 2.2736967 5.353674 -1.0995978 0.7048157 0.120572776 0.0181022 -0.71760476 -2.3321514 1.3263562 5.783955 1.5804892 0.749005 -0.3258357 5.027892 0.6642334 -6.4171667 -0.6281168 1.4765561 0.688247 0.88059795 -0.8078602 1.9164326 3.7571023 -4.1356626 1.0374385 2.5717368 -0.9788009 9.411474 -1.9969528 -2.1208212 -1.5291708 3.9662156 3.5153277 5.1181655 0.76560783 -9.392289 0.043787226 2.669413 -8.527908 6.060859 5.23623 -2.3149633 5.3907347 0.49095675 2.2784433 -5.7681913 5.9086704 10.317188 1.9264454 5.6198854 -0.68006325 8.258932 4.778004 -1.6969671 0.36126733 0.21015033 1.8523797 8.211347 -5.529241 -3.094844 8.0402355 -4.8437457 1.110724 4.0067887 2.8448458 -6.977195 -0.17900398 0.522685 3.8996947 7.6620545 6.1683636 7.4517846 -1.9458848 -5.6668553 1.1752937 -4.719602 -2.5892403 1.4960511 -2.3978927 12.140599 2.2061327 -6.967606 0.33561724 4.2774873 6.043393 3.629632 -2.6478353 -2.9080286 -0.5647325 6.779238 4.4470406 1.8720196 -0.86922175 -5.0526385 0.6837476 -5.6186256 -0.48595238 0.60228115 -0.9065444 1.9236091 -1.6884224 1.8114656 -0.3656466 3.0064588 5.2162595 0.58437335 1.6764327 -0.5496399 2.3815532 3.8381457 -0.3457539 -1.3892566 0.7970084 -2.134695 -0.92447203 3.597098 6.805057 3.604413 0.62337345 0.54428816 1.4703826 3.225226 5.732841 0.40697497 -1.5718656 -3.5812244 -3.3481097 -2.4151824 1.0854341 -0.36619374 2.4199002 5.5972915 -0.1694318 -1.8029879 -2.9220552 -0.91053724 4.7671237 -2.318921 -5.498201 -2.9400373 0.6393124 1.328072 1.0227027 0.32490098 1.7862054 1.0072984 2.1409562 -1.4499863 -1.6408329 5.057693 -1.046515 -4.839793 -2.985218 0.063633524 -0.3411228 -2.1403704 -1.4973227 5.0363507 -0.0065832734 -1.4608189 -0.5740124 0.31686488 -1.243452 1.7704822 0.32432288 -2.0055132 1.839909 2.5063143 2.9168687 -0.9349569 -5.451753 -2.0350924 1.668222 -2.476654 -1.6520882 2.398066 -0.23726991 2.5253801 -2.7702978 1.6910328 -0.25474894 2.4981132 -2.3921156 1.381388 1.356086 1.1836646 -0.8300486 7.8267527 7.053166 0.6947613 -4.218755 1.0710113 3.136406 1.4507362 -3.7125645 -3.1296225 0.08637494 3.7541428 -4.9291563 -2.4226549 -2.2819247 4.58046 2.326536 3.8559449 -2.0945022 8.393535 -1.2910278 1.083936 -5.9460316 -1.5984895 0.55509144 5.3684673 3.8123655	D-fructofuranose 1-phosphate(2-) is an organophosphate oxoanion that is the dianion of D-fructofuranose 1-phosphate. It has a role as a fundamental metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-fructofuranose 1-phosphate.
102571793	5.5253453 10.525228 2.1946173 -7.981912 -2.9084024 -7.9608183 -6.3309894 4.5457754 -8.767061 7.2135725 9.800716 -7.3112288 3.1679845 3.1749465 1.653218 -5.7253423 4.4957438 4.4142375 -14.073456 4.709478 -5.326859 -6.3921056 -3.0892618 -10.780898 -6.9803324 6.254676 6.9451647 12.182582 -6.021537 -7.40431 -1.2279071 -5.056922 -3.699459 5.735352 13.971272 7.483531 -0.36370265 7.208744 -1.7829955 5.474443 0.54957056 -6.877568 0.21830173 0.881612 -8.371295 4.639182 -1.2670852 2.032534 -3.2085345 2.7513475 7.569396 5.475186 5.469488 5.2552786 1.3082124 -4.5027084 -1.3724604 1.3927218 1.9327023 -5.319865 0.61998296 -8.184625 -0.17666242 8.591708 2.649573 0.27905047 3.339802 -0.75908524 4.2397747 -8.510333 6.44945 0.41290525 -6.641683 1.2818025 -3.64696 2.1476912 -5.7037106 7.4508643 2.7849598 3.9522023 -5.3868113 -0.59359694 1.8315146 8.416192 1.7147593 -2.5125835 -2.2425437 0.33750787 10.236069 -4.5052934 2.90164 2.6316712 6.5039597 -1.981088 -1.5542629 2.278778 -1.491193 0.22449279 -1.4938354 3.5167615 5.766064 0.77510977 -6.9427586 -3.9291945 -5.259103 5.44861 -3.2206388 3.469163 4.4035764 5.5265713 -6.2573967 -0.39567977 -10.855309 -4.7513323 0.3395161 -0.91311 -6.9469585 6.4321146 5.3851624 10.902736 12.65701 0.49045053 0.57439274 2.3812914 6.367423 -15.44794 9.022907 11.720537 -5.254036 6.185303 9.959664 -4.7985783 -4.4177685 1.966801 8.097211 -6.3207254 2.0546236 -0.27357572 13.885621 1.8272803 -2.988562 1.3533717 3.7258606 7.0447054 9.452784 -14.699093 -4.038866 8.037982 -6.495212 -1.0932202 -0.68127894 -2.565823 -9.846898 3.6159103 0.054540545 -0.73591375 0.8931246 9.5298195 13.285706 -1.1735605 -10.814043 7.547163 0.3720997 -6.180501 8.427259 -0.04177729 4.616438 8.810522 -2.5399756 5.5977817 -1.4606266 10.38807 -1.3167452 1.6515263 -3.5624344 2.5629127 12.536769 4.81292 -6.060757 -8.142458 2.9835918 1.2493865 -9.459195 -0.3866281 5.533067 3.6819198 -4.63016 -1.6834147 4.066388 7.2665315 4.5605807 12.500028 0.5497152 -3.1689167 3.0357933 6.778369 6.554652 3.111438 5.862565 1.2167414 0.5437118 1.7983447 2.1373098 0.697538 3.4786162 -5.0437646 1.1349071 -5.328577 5.431623 -2.0189884 -0.34153932 2.5823143 5.9864726 -7.6592956 3.381507 -3.960526 -1.2746549 -5.603597 6.485935 -3.8648524 -2.0856369 7.2524943 -4.0360956 4.801977 -14.581462 2.7656689 -7.195403 1.3183537 -3.6770284 6.658966 2.6563478 2.3591185 0.19120951 -3.4510396 4.024741 -4.3143897 6.3459873 -4.2454333 -6.242685 -7.872978 -3.3564277 -2.8348823 1.4342737 -6.356768 3.668595 6.2642612 -4.2522826 -0.4800151 -4.7972226 8.438967 8.465122 2.3151815 0.71669734 3.911093 2.0891824 -6.322262 9.864886 -2.6417549 -8.528147 -4.5947866 5.002157 -6.657181 -2.5752974 -3.8888824 2.6840036 4.607866 9.515008 -2.4882488 8.295605 -3.067742 -4.095527 -1.681942 0.5505185 2.026231 2.4415479 11.974265 0.36006054 1.4405519 5.390664 -4.5002165 -8.100486 5.4575944 -4.246748 1.7080002 9.002606 4.1611834 -0.25902605 -1.0208336 8.411794 7.1297617 6.7438564 2.8619454 4.7821555 -2.1124997 0.75659597 -2.827209 0.87560666 2.5864003 4.8939424 2.4090357	20-hydroxy-6-trans-leukotriene B4(1-) is a leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a leukotriene anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 20-hydroxy-6-trans-leukotriene B4.
13017	2.5633454 1.805811 -1.039693 -1.0987554 -0.83554983 0.38602468 -1.657611 1.5004936 -3.2448063 2.6676018 3.747031 -1.299113 -0.5472762 1.9167905 -0.6506591 0.42779866 3.7522583 -0.5412825 -1.667582 2.0063086 -2.7435954 -0.9173572 -3.500718 -0.3533377 -2.4205124 0.38718072 1.6684241 4.23166 0.5039095 -1.245553 1.5290658 0.9112437 -0.24518046 2.751924 5.2860174 0.38526654 0.8078122 0.32026386 0.23808265 0.260968 -2.8541212 -0.23017243 3.571178 0.9681182 -0.60942864 0.662685 2.1020706 -1.4197978 -2.394544 1.8408983 2.8813567 0.06611127 0.82300395 -0.91484547 0.58557785 2.677934 -0.09645306 2.6686578 -1.957417 0.24858788 2.9757967 -1.2641349 0.42392182 2.6568851 -1.118839 2.2992547 0.4840674 2.0392582 1.8247706 -2.7604775 -0.56864345 1.261703 -1.1278074 -0.58853996 0.08518654 -0.89574504 -0.82227725 4.2031035 1.5098623 2.270077 -4.1911006 -2.1175876 -0.40783253 3.4501405 2.5512304 -3.1479204 -0.16107297 -2.663449 4.966934 -1.8541507 0.20656368 -0.79563975 -1.2874316 2.6870866 -1.9711947 2.2196093 -1.3693177 -1.5468268 -1.2881278 0.4100662 1.258935 -3.0134153 -3.2222779 -0.28865793 2.0347505 0.5394062 -3.1882808 -1.6257153 -1.464847 1.820381 -3.2670453 0.19055194 1.0463744 0.21952882 2.2174287 -2.998727 0.09112396 1.091796 2.3111587 3.0301068 0.17149141 0.8819261 -1.0692735 -1.4706292 2.4601839 -3.4680467 4.4413357 0.58227366 -1.1423101 2.243198 1.5014163 1.9168829 -5.413161 4.3199553 2.8687127 -0.35896057 2.0594897 -0.99796224 2.4231052 3.020631 1.1111262 -0.5662576 0.74545 3.112154 0.2278594 -0.7073921 -2.6609893 5.1117587 -1.4143207 0.23032984 -0.9539221 0.7276467 -1.1179335 1.0548755 0.82953084 -1.7495266 1.6486869 -0.094765075 2.231862 -2.2343097 -2.9917598 -0.00228824 -3.9927726 -0.90496445 -1.6566876 -2.2926395 3.1681302 2.5671277 -0.6964984 -2.514059 -2.1969059 0.67437106 1.5360187 -0.8264778 -1.069668 -0.544716 -1.1119709 1.4013332 -1.8143266 -0.19362932 0.7838015 0.40489954 -1.5607663 1.832744 1.2645491 -0.8700328 1.5420933 -2.0134895 -1.0222572 0.16513771 2.8205776 2.0459945 3.359601 -1.2766236 -1.4673238 1.5021317 0.7848051 -0.76933426 0.7840168 1.8137333 1.7273127 -0.36617875 1.826749 3.0927725 1.3200305 2.4646976 0.6530927 1.1569066 -0.19970277 3.05431 0.37310714 -1.043462 -0.31218743 -0.42160815 1.6497171 0.14393379 0.9068562 -3.9982057 -1.3639659 0.62952757 1.9379065 0.057068974 -1.6869787 -1.4037832 1.2556225 -0.8002641 -1.8408148 -0.95691085 -1.994634 2.1361883 -4.0232496 -2.1521351 0.84785986 1.1988875 0.31543946 1.6934745 -0.32937238 -0.45865315 0.036675647 -1.9474201 -2.305352 -1.6756932 -1.3803111 -0.15997146 -2.0875149 1.2191162 0.7454156 0.984458 -2.057788 0.18144746 1.924417 0.761383 2.7880626 1.7046162 -0.7456348 1.7622614 2.500889 -2.6316884 0.00066798925 -0.94461566 -3.1430492 1.2218497 -2.10422 -0.79030323 -2.6200626 -1.3718479 0.8899794 -0.3104955 4.246808 3.1168509 -0.50058043 -0.6670685 -0.38164517 0.84038365 1.6392212 -2.0798736 -1.4023687 -1.1714714 -0.12587357 -1.7489811 -3.8290799 -2.2058125 -1.1948793 0.7913054 0.58734035 -3.0066876 -1.606153 -2.4408782 1.952087 1.8498961 0.68969953 -1.1377075 1.5864277 0.64210325 -0.8408992 -2.8247929 -0.21659286 -0.36046946 -1.217274 2.2161694	N-cyclohexylformamide is a member of the class of formamides that is cyclohexane substituted by a formamido group. It has a role as a mouse metabolite. It is a member of formamides and an alicyclic compound. It derives from a formamide.
70678933	-4.708388 11.354997 6.176168 -0.82453066 0.87043023 -32.012135 3.7928336 -1.4802136 19.577862 6.9001517 -1.331241 -8.095664 -16.292343 12.085205 8.587955 -3.8585727 9.1416 -14.123528 -39.000553 18.054811 -9.464872 -24.436455 -17.609808 -7.470718 -14.601883 3.929462 3.4225576 9.74674 2.9906938 -9.430674 4.045652 -2.7348294 4.6717143 14.091814 27.956396 -0.42256922 -8.486998 16.112328 3.3416216 0.013972767 -18.082848 6.1123986 -3.4550498 1.5335605 -4.5805516 -0.15091112 -1.7289876 11.220744 -1.2642852 34.010494 11.167076 -5.087383 16.348633 1.3821872 24.733126 0.8632414 -6.8329277 15.921592 -6.1505604 -3.0427265 6.867566 -11.744254 1.445904 8.925613 -9.784117 -0.39650142 6.8724813 7.348965 -1.6856372 -12.790482 1.0185543 7.302254 -16.481682 7.2656145 0.45065165 -11.053585 -27.284227 18.183653 -1.234767 3.9977782 -15.13759 -11.290183 -8.522958 4.779547 8.713711 -3.5005953 14.606107 3.5924206 12.300786 -5.605903 -2.1803653 -0.68750584 -1.01968 4.9846044 -2.8357656 -7.867948 13.357891 5.329529 0.86708885 -6.2604995 15.562379 -1.9691712 -21.835773 -0.5412487 15.731393 7.1360006 -1.8563238 2.6284308 2.4493432 7.348124 -12.119488 10.3696165 6.98205 -3.5317543 23.409721 -15.788526 -6.5948815 8.420599 16.574911 12.693064 15.001798 5.5591583 -18.185513 -6.0329423 10.139354 -31.39297 25.979792 12.480593 -20.68453 12.740433 -0.48112833 6.547733 -19.81634 26.407862 34.2071 7.433013 8.427318 -5.8030286 24.303486 22.215014 -13.580761 -0.21418767 6.107422 6.467794 34.716137 -10.941165 -12.857957 25.570812 -20.748568 3.474586 14.299988 6.757313 -15.362857 6.4622083 -0.31575975 8.92504 29.645653 15.443492 31.17447 -7.547617 -29.03057 2.2756941 -13.507438 -0.6524346 9.179697 -3.9119349 44.967724 12.334063 -17.440271 -0.6239121 13.076534 18.565289 12.60147 -3.328935 -5.321623 1.2081429 19.620934 19.81142 -4.7783585 -2.7287714 -17.84041 3.5631473 -15.954646 0.06965776 1.2688065 -6.7143984 4.92285 -12.987372 5.554069 -1.7276461 10.400495 8.679071 4.031512 11.050082 1.7700701 11.517108 2.775739 1.5240257 3.4781091 3.677622 2.1585855 -2.077729 8.9307995 21.715569 8.562851 -1.2632532 -4.21283 1.3105712 -0.4864428 12.88581 3.4627972 -4.127188 -12.538791 -6.450064 -8.737847 13.310067 -2.8428679 0.87081784 7.231108 -10.158464 -3.8243816 -2.3076816 -0.44485444 15.319197 -6.4171104 -15.923665 -15.511035 4.662729 7.8391347 7.2431993 0.4656585 4.101279 4.784076 3.0323296 -4.469843 1.8601679 17.364563 -1.4043671 -22.232967 -10.058803 -5.9475374 -2.4271262 -1.6334639 -3.3799145 13.745669 4.4042797 2.8440819 -11.310849 -4.0451307 -4.2740035 5.689765 5.325868 -10.954536 9.934385 11.022849 13.718211 0.1342902 -23.461031 -10.398256 6.931236 -12.365917 -9.635671 3.866313 -1.7336295 3.025777 -6.2079186 11.444433 8.505351 16.061779 -2.8048027 1.8186641 0.27704707 1.5818882 1.3334577 24.348572 22.361044 -2.4961717 -10.758009 11.457048 10.488951 0.55531275 -5.0809894 3.707115 0.83222294 15.597942 -14.300953 -9.9178915 -7.052225 19.819029 5.9113145 6.968553 -9.619915 27.791296 -2.7730496 6.5044937 -23.765976 -3.7772293 -6.4685826 12.936656 5.898218	Alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino tetrasaccharide comprised of an L-alpha-fucosyl residue linked (1->3) to the GlcNAc residue of alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
129626621	2.7124872 8.882194 1.9104133 -6.821165 -3.090084 -8.148833 -6.603014 3.0863614 -8.311758 5.4931703 10.732815 -8.242021 1.813836 1.9006886 0.53630626 -3.519133 2.027261 3.4219038 -12.976701 2.8072014 -5.4635196 -4.734153 -0.8887419 -10.291913 -5.0417194 6.7427197 3.1978009 10.249379 -5.188405 -8.320101 0.059249014 -7.240378 -3.179792 6.230136 11.672481 7.1361146 -1.2604165 9.350839 -3.0614355 7.0653725 -1.1129925 -8.482979 -1.4489595 -1.8359822 -8.800208 3.175289 -0.86858714 2.9055166 -3.3551843 5.7643824 8.761931 4.7625318 6.9708066 6.27775 4.1089725 -4.0714383 1.635556 1.4737682 -0.608794 -4.5048985 0.20227307 -10.764074 1.7987194 11.377881 2.6569695 0.54761195 3.258924 -1.0817083 2.577983 -6.871926 4.2875757 1.2998623 -5.8670974 1.7525303 -3.8316288 2.8069484 -3.9448335 6.2678394 3.0813968 3.0320337 -5.2844357 -2.0302114 2.332163 8.51552 2.6129222 -3.3599253 0.6103266 2.2863536 10.306829 -5.4144897 1.294016 1.3964704 5.3794703 -1.8566625 -0.3867703 2.2209206 -0.4962131 1.2233715 0.29983848 3.7872634 5.666218 1.5147432 -6.0287695 -3.7822134 -5.958019 3.0267544 -2.3761299 3.3369994 3.2882307 6.091609 -5.236132 -0.61371666 -10.640212 -3.7692642 0.83655256 0.3961712 -6.5102777 6.1390505 6.832456 9.217708 12.544866 2.0026422 -1.2634311 1.0085324 6.494054 -14.5185375 8.648741 13.45877 -4.8902745 7.226752 9.859088 -4.655611 -5.2065525 2.3997126 8.407788 -4.670861 2.0339959 -0.5040553 13.520932 1.744911 -3.7165723 0.023696586 2.410314 6.295228 9.5786705 -14.792797 -2.894821 8.129406 -6.008908 0.07946498 -0.36873302 -1.5042105 -11.516694 2.740955 -1.3178449 1.4707475 2.643459 8.870204 13.054741 -2.654062 -10.441533 5.2116904 -1.5530529 -6.690063 7.9938593 0.63333964 4.930434 6.8008375 -3.2483304 6.5342107 0.17280711 9.746527 -0.4929897 1.162302 -2.3353353 1.8840754 12.766394 5.9666424 -6.917677 -9.84166 0.087265104 1.6717354 -7.0326633 1.8133175 7.1387815 2.1646664 -3.3461576 -0.91954553 5.687993 8.052866 3.300404 11.679566 -0.03253022 -2.3477366 1.746305 4.945099 5.049145 4.586222 4.152497 0.30505234 -1.3606975 2.4312847 3.3281074 1.3874615 4.6998115 -4.4767838 -0.25548825 -3.121879 3.8522186 -1.306818 -0.86875135 0.6942977 5.0804687 -6.671915 2.1144872 -1.4854997 -1.6632993 -5.2185555 6.6562138 -4.2615585 -3.460555 6.9517384 -4.088501 4.515414 -15.644242 3.2333922 -6.7588243 0.093434036 -6.400999 6.7037663 2.9015691 2.1118362 -2.1077366 -4.2725954 4.96901 -2.9504402 9.222689 -2.4577508 -7.5492334 -5.034698 -1.5838624 -1.7314652 2.3833375 -3.424745 4.681768 4.3641257 -2.7752416 -0.47318512 -4.5275493 9.691318 8.980577 2.1187158 -0.7694477 5.1311316 3.0075967 -4.806072 8.8858185 -2.6921308 -7.5805492 -3.3822434 5.714372 -4.9526076 -2.763549 -3.9732754 2.8302813 3.4711869 5.931043 -3.5030053 9.074273 -4.1162534 -2.5786586 -2.6833003 -1.1633908 2.4205074 2.2145276 12.32629 -0.51960325 -0.14955102 6.0164385 -3.2977693 -6.0111074 4.7721825 -2.2300189 2.0549972 10.339489 5.7079897 -0.6252159 -3.0745037 7.853054 6.6701713 6.567937 2.284346 7.4732146 -5.0423775 1.6413535 -5.1372 0.42366987 1.4625173 2.8952909 2.6703646	13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate is a trihydroxyicosatrienoate that is the conjugate base of 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoic acid.
162321	2.3883023 4.6314874 -0.2404227 -2.1126246 -0.92944133 -3.6063197 -6.066368 0.9499591 -3.4537656 4.3350554 4.463042 -1.6390178 2.1199062 2.8166146 2.8075142 -1.1151158 4.0407534 0.15802643 -5.1449723 4.5352817 -3.6153948 -3.1251342 -2.9299521 -3.2517543 -1.867775 -0.93070567 -0.97347564 4.646396 -1.5683782 -5.6794004 -0.24239463 -2.0852304 0.06706545 3.981599 2.9715462 1.0296918 1.3997638 4.4445024 0.49761796 0.45795673 -3.4356596 3.8669667 5.5823064 -3.1326425 -0.6396226 -2.8705602 2.941632 -1.661562 -2.5134118 2.7642992 7.15056 -2.217154 2.2816007 1.1412816 -0.2327194 1.4173473 -0.84723544 -0.5075001 -3.858357 0.2902143 2.7232664 -1.7069825 -0.40392512 7.083424 -0.96645194 2.2097826 -1.5541817 0.5444357 -0.030643448 1.400465 -2.5156474 2.9578235 -4.101761 0.12699607 0.36663944 -0.6793318 -1.6590207 6.0582533 2.1352024 5.3121862 -0.74055094 -1.498856 1.0083777 4.215461 -0.24490654 -4.3478117 1.9618491 -3.0277352 8.083265 -0.995646 1.3846537 -2.354408 -1.4965616 3.6720452 0.057998024 2.764571 -0.7926045 -0.33040076 -3.978029 -0.67948306 -0.9537655 -3.314285 -3.6481209 -0.80117846 2.4059849 0.89538157 0.97247285 -6.675677 -1.5625108 3.769736 -1.3375098 -2.3592875 -3.3312998 -0.87454885 5.4091086 -2.927796 2.288339 1.3219608 2.171525 3.075689 0.5311791 -0.26040632 -3.4122016 -1.3852872 7.5249476 -7.430121 5.6378856 3.114662 2.0898018 4.392565 4.389244 1.5334457 -7.3806896 4.631921 5.8185935 3.1078293 -1.4593675 -1.4277452 3.0098627 4.231033 -1.2698929 0.5010793 -0.14930812 1.9602135 6.053026 -5.5528917 -2.3570483 2.6136448 -3.6820242 2.4399981 2.7593353 -2.4700422 -7.22306 2.6146605 -0.14040163 -0.1679699 2.8289592 1.7032037 3.5258307 -5.404391 -3.3840656 -1.3405647 -4.9190855 -2.0837953 1.1684781 -1.2289929 8.635143 4.3220015 -6.0764923 -1.8543055 0.8836848 2.0399373 3.169211 1.1825395 1.6501833 -2.405503 2.9949014 2.3552632 -4.9245687 -0.82788974 3.0259955 1.5730636 -4.3735814 0.30308637 4.128675 -0.20878649 -6.2254195 2.761331 -2.1283903 0.71871203 5.677677 0.76578444 -0.45708603 -2.4455712 -1.2613337 -2.2554483 5.1797743 0.45626524 0.4551521 1.7017621 1.0188671 -5.07055 2.2697136 4.757304 0.60013837 0.83643985 2.8387856 -0.48986417 3.1486568 5.0037403 -1.4427218 3.0037613 0.931188 -1.5037512 3.6705303 2.1103306 -3.5013354 -0.5577538 1.3880477 -1.043044 3.344979 -4.8431845 -3.5660627 -1.9739566 -5.907323 -1.6349757 1.4938769 -0.23540932 0.89574593 0.6077023 1.6938264 4.9799123 2.036468 -3.254831 -0.07108003 2.0462852 -0.55305374 0.24990122 -0.9624082 -3.0928383 0.03796575 -2.308898 -2.0543084 0.6545775 -3.6500003 -3.6387596 1.3756909 0.10007853 -5.102342 -0.37669966 1.229319 3.697979 3.1378136 -1.1891812 -0.20792471 1.8547889 3.2327976 -4.1204796 0.99056 -3.5669696 -3.7288322 0.37234855 -6.3577185 -0.74505115 -3.8538947 -2.9574568 -1.4991629 -0.66731167 2.6612499 2.4694366 1.6632086 -1.6939305 0.5563173 5.952773 6.077392 -4.1515474 0.75515616 3.2408404 -0.30147767 -1.1033539 -6.0609436 -5.0628614 -4.2993846 4.860652 3.1049342 -1.7791291 1.5762894 -0.8869891 2.6382856 0.5758688 3.3504307 0.42022508 7.5195017 -0.66538966 0.5286582 -5.885469 1.2968439 -1.3950791 -0.49999535 4.9010577	(1R,2S)-nortilidine is an ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is ent-dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. ent-Dextilidine is metabolised to (1R,2S)-nortilidine by the liver. It has a role as a drug metabolite and a NMDA receptor antagonist. It is an enantiomer of a (1S,2R)-nortilidine.
54676329	0.30922443 6.895133 -5.065054 -5.9059997 0.23193908 -4.170327 -6.051919 5.1929827 -3.1707258 1.5554914 5.777146 -9.169359 1.0260814 10.609402 2.7064571 -3.7138913 4.2607136 0.68440807 -11.007492 4.4882603 -5.5138144 -3.4601045 -1.7815275 -6.049543 -0.9533708 -2.1682658 1.2799537 8.425229 -3.9992988 -6.059824 0.16331509 -0.5719424 2.1868114 5.982364 2.2515116 5.8953724 1.9572637 2.217462 -1.8716803 1.3012841 -1.6865592 1.1999974 0.6995023 -4.0872264 -4.925129 -0.021404373 8.442878 -4.1766877 1.5420074 2.6263223 6.5392065 0.56197596 3.3796492 5.4583263 -2.8556423 -1.3959857 -0.9221726 -5.7708364 -5.156051 -3.8205583 -0.77004564 -3.15304 1.9674623 4.2103333 -4.2430067 2.7141998 0.69169724 2.3247435 -2.2296917 2.7281554 1.4358637 1.7338351 -6.113903 -1.7245477 -4.3591566 -1.9124018 -5.634348 6.3791485 8.473637 9.860475 -0.9669388 -3.8622694 0.22745332 4.421369 -1.5846047 -1.0196401 1.8524913 -0.7950155 10.418851 -4.3322043 -4.914901 -4.1258774 -1.1103929 1.5606354 -0.7496995 5.016585 0.8029092 0.94991064 -5.391817 2.8276808 -0.8859727 -5.690751 -6.8287845 -1.9422853 2.365337 -0.29066598 -0.2847641 -3.301935 -0.6602423 2.9112287 -4.3973594 -3.6734195 -6.463256 -2.7917602 4.831736 -4.183916 3.6831045 3.0407035 1.1985563 8.696596 3.534278 -1.7202697 -6.311445 0.35514894 6.755895 -7.4916496 9.979139 6.777626 0.2574508 2.9009268 8.93156 -0.19056064 -10.783747 3.8219302 8.784384 1.0345092 -1.8790656 -4.336523 5.5779095 7.5785136 -3.4046962 -1.8125315 -2.0469198 5.5504456 9.983309 -8.841455 -3.5418153 4.665793 -8.158033 -0.32953873 7.8492165 -3.909537 -13.053258 3.4992385 -1.8577244 -3.6655295 3.9353144 2.3658192 2.0624137 -8.153308 -2.7150362 0.4520455 -8.223904 -4.7070165 4.442931 -7.1444335 11.799851 5.124576 -2.270314 -3.8589437 -1.9303026 0.4505363 7.627528 -1.205357 1.6368985 -4.2239304 4.621313 2.8469174 -6.9312687 -2.5859323 8.061564 -1.2399158 -3.926839 -0.42299065 4.981306 -0.27991754 -5.6708145 5.90277 -2.0406096 2.03082 10.172403 1.0284964 -0.07325141 -3.5951355 -4.6793766 -3.726473 -0.09269881 -1.4571183 -0.48651037 -1.2387304 2.5204554 -8.436113 0.97061485 3.7172148 -1.3541646 2.557754 2.3103223 -2.558945 8.060516 3.1688867 0.72903687 5.646302 1.8973424 4.3386607 4.1638703 2.4029088 -2.474738 4.0241585 -2.1778243 -1.6037117 1.6033373 -8.0976715 -6.995372 -2.9104211 -8.874127 0.18824181 6.7682686 -3.9101088 -0.5222715 -3.391532 1.4780166 7.516948 -0.35531542 -3.1331167 -0.3449413 0.5991783 -1.9419899 0.25312972 2.2807662 -1.158027 0.7817724 -6.24677 -4.3163905 -1.3002152 2.8847415 -0.5301989 4.675074 1.4143372 -4.1683407 2.8615098 4.1909285 5.3733993 5.2565126 -0.40771845 -6.5122933 -0.845195 4.427804 -3.9478307 1.6144571 -6.3120937 0.9422723 -4.7622967 -6.4048386 4.709605 -3.9033325 1.9871019 -1.548705 2.469969 1.5193443 3.8682415 3.6412666 -2.3885975 1.7540454 8.8634815 10.114133 -5.023389 4.12299 5.3424497 -0.27393925 -1.5116854 -8.895254 -4.6825266 -4.853312 6.2733827 5.839799 -2.8262727 3.2419753 -0.046414256 3.325014 -0.9828961 4.777877 0.9810927 7.7380013 -5.303188 0.5735959 -7.8484674 1.0822202 3.0871594 0.74615335 2.1684153	4-hydroxy-1-isopentyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-isopentyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-methyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.
52940220	2.0752997 10.007753 4.2339544 -15.882795 -7.825269 -21.058088 -3.3060994 6.9384003 -8.663766 5.0680366 9.491094 -18.538555 0.24046665 -2.5628407 -5.7321515 -8.056584 -5.180786 -0.5181078 -17.95293 6.6056395 -19.826004 -14.801447 -3.9414926 -18.045975 -8.825129 5.7095513 7.400852 16.671782 -6.2996206 -14.204632 -1.0712261 -16.781143 -8.1119375 11.156463 13.496699 7.976219 -4.6369767 14.501388 -4.2799487 17.439991 -7.648443 -8.997929 -3.122347 -4.691263 -17.053595 0.2462007 -1.3869365 5.187327 -4.3987966 15.132174 17.833223 5.505727 7.0365868 9.0169935 10.169655 -3.681461 10.073507 0.4120586 -4.5311604 -5.3535275 -0.425591 -16.458712 8.098849 16.438604 -1.7401384 5.7727118 11.578302 0.56009704 6.717886 -2.8181515 2.2144182 10.662234 -14.997811 2.5279076 -10.893635 -0.5276568 -9.198548 6.1362534 2.0842967 11.465962 -14.792377 -5.899419 -3.126063 9.013575 8.892343 -11.343096 4.7525783 10.354963 16.37272 0.2312303 -1.4075785 2.8308065 -0.48583424 2.7056358 -4.122483 9.900226 1.4899422 0.10718911 -4.194836 2.5917957 10.453122 1.8719128 -9.958442 -11.679856 -9.67611 -2.4250522 -7.1627655 1.4904457 -2.8195517 11.521603 -8.499578 -7.027698 -15.92482 2.6021338 5.101334 -0.4215591 0.70227915 7.668349 9.844844 10.079074 13.863072 1.7637216 -11.009388 -2.7165203 1.6734353 -16.164394 18.600653 24.120064 -3.7064657 1.6517891 20.5284 -3.8731546 -14.140245 9.402141 10.875486 -4.1053863 -1.8028215 0.69369334 26.938223 -3.9723449 -9.864551 -3.3238516 -3.8766413 12.578119 18.89413 -23.485312 1.4279889 10.047876 -4.659404 2.3586273 -0.98459095 0.20667729 -20.546457 4.231624 2.4709666 0.70699257 14.155345 13.518594 16.336473 -2.1230152 -18.467022 5.703459 -3.217492 -17.143976 3.977192 -10.0704365 17.507452 8.829581 -10.008446 9.357855 -0.5876221 17.89428 1.3120713 3.6198468 -4.455341 -3.9278326 21.328896 15.623439 -14.402949 -28.173838 9.687283 -0.19434732 -11.548635 6.4920673 9.360515 2.8396208 -10.462015 8.2396 12.637154 17.201366 11.745053 24.793283 -0.6095387 -4.899828 -4.639661 0.62117374 7.7742896 8.282263 3.3888958 -1.6865197 -10.926027 0.89415014 7.486204 11.196993 3.7591915 -7.1517563 5.105493 1.339162 8.994834 7.696947 0.8256978 -5.115333 1.0304027 -3.738915 -0.35685396 1.6423149 -12.322163 -4.9606543 11.828364 -1.771601 -2.3444047 8.07785 -7.0784836 9.352459 -28.216448 1.5304639 -6.3990726 7.2259293 -13.12317 12.35462 4.9351816 8.924381 -9.095372 -9.667181 14.677393 -2.1023865 16.414484 -3.0654085 -8.780064 -1.662021 2.5734248 3.074976 3.2000406 -8.102 12.576205 -1.7176069 -5.4432435 -0.79018563 -11.747931 3.5593104 13.809705 6.2198343 -2.391195 7.7601414 -3.4105744 -2.6711001 12.560986 -8.305712 -0.64497364 1.3729229 6.748008 -10.545221 4.0788946 -4.7750015 6.652677 8.522765 3.3574555 -1.8255451 14.746274 -8.133712 -2.3817465 -4.0881324 2.7441463 8.174365 16.054987 6.956273 0.96486735 -6.107023 0.2010839 -6.9263363 -12.043186 2.6622624 -5.262829 2.3589501 17.015947 3.5449715 -0.5211127 -2.2249732 7.8711414 -0.8919518 20.429491 4.897618 13.34427 -15.786922 -3.0648608 -21.4727 -1.3899633 0.56930447 9.919833 8.426012	Fumonisin B1(3-) is a tetracarboxylic acid anion resulting from the protonation of the amino group and the deprotonation of all four carboxy groups of fumonisin B1. This is the major species at pH 7.3. It is an ammonium ion derivative and a tetracarboxylic acid anion. It is a conjugate base of a fumonisin B1.
53722445	-2.709852 2.2617774 -0.6418443 -2.5870068 0.7114186 -4.9324684 -2.373707 1.7497835 -0.76509476 1.1240627 4.2536964 -4.972118 2.0705824 7.0261564 3.964379 -2.1748846 2.8832433 -0.146758 -7.852498 3.9940436 -3.654312 -4.130263 -0.5317426 -6.6940846 -0.99780864 -0.15899174 1.9932464 6.0156803 -2.6920698 -2.7010193 -1.2347443 -1.0323154 3.1468258 4.0314193 1.1093948 4.7314425 0.4303421 3.9454474 0.21892086 0.9986741 -0.06192833 1.1584888 -0.62408876 -4.7005677 -0.35314587 -1.6147883 4.4600143 -1.6871303 1.1117411 4.033341 3.7580888 -0.60544705 2.5785148 3.8356938 0.77980363 -1.0163882 -1.5409045 -2.7374544 -2.6709414 -1.2451173 -1.816351 0.07339997 -0.27295357 2.5371182 -1.2734671 0.19384858 0.1951931 1.2158483 0.1853924 1.5330739 1.595095 1.0133476 -3.3842788 0.36129075 -1.9496009 -2.3727295 -5.170386 4.967934 5.036379 5.7786283 -1.1361161 -4.4420414 -0.65207595 0.85682684 0.5484261 -1.0407263 -0.15267771 -0.742247 5.615429 -1.700176 -2.100299 -0.8668438 1.2345124 1.9040427 1.3441775 1.1894957 1.2411757 -0.47758806 -2.7722185 0.29054025 0.24832931 -2.8967154 -5.4805894 -2.321017 2.2853565 1.1559038 0.76459295 -4.1141 0.63349736 2.8938694 -3.1079023 -2.8520565 -5.138201 -1.1169327 5.670791 -4.0471435 2.922169 0.5899187 0.7610469 6.1787386 3.4347777 -0.12941562 -4.8303103 -1.6469582 5.657796 -6.605043 5.614994 3.3529475 -1.278007 4.0709596 4.9051104 0.14761357 -7.635808 2.718105 7.622619 2.307672 -1.8661137 -2.0730662 6.5033402 6.2878385 -3.7797644 -1.7220758 -0.69276994 4.321294 7.217348 -6.641143 -1.0165671 1.8675411 -5.5946717 2.4430914 4.6289897 -0.66359997 -10.47163 2.2612095 -1.7129511 -0.05673963 5.974201 1.7174126 3.4759388 -6.2686605 -4.127945 1.0516136 -2.5528078 -4.2682514 5.674049 -3.6952686 6.3420835 4.6313157 -3.6955764 -1.0118605 -0.4770789 1.8576772 3.8023949 -0.8169672 1.6761189 -2.6976824 5.264276 3.0303266 -4.1066856 -1.2889767 5.306007 -1.6092384 -4.1896296 -0.9671914 4.576311 -2.0321784 -4.8784256 2.6899846 0.43104023 0.41454744 5.759652 1.388417 0.28897452 -1.5214337 -3.4773278 0.43227875 3.3307087 -1.3886788 -0.12819092 -1.3092984 -0.33604628 -5.750984 2.6125789 2.6549547 -1.4877074 0.48559585 0.35977167 0.07016672 4.0729604 2.1481714 -1.6358919 4.900099 1.4575282 -1.0402128 4.2733383 1.4032274 -1.9302515 2.4600172 0.06875184 -0.8840094 1.4834323 -3.2067702 -5.0648947 -0.22233158 -6.1686277 -0.26125208 3.6208792 -0.9887168 0.901771 -2.7431524 0.7343856 4.7089486 -0.68511516 -3.510837 -0.9844104 0.78119886 0.58691883 -0.070896655 0.61352366 -0.12707068 3.0972395 -2.1286945 -1.4267466 -1.3917224 0.51799315 -1.8165826 3.0305512 -0.17104946 -1.3604764 2.2916036 3.2022462 2.726612 2.7702596 0.9683551 -3.9622052 -0.8518909 2.91295 -4.905865 1.1572161 -3.8997092 0.26063925 -4.771461 -5.136841 2.2663355 -4.9772863 1.4081814 0.008828148 1.8748504 2.6199176 0.9284261 1.1164942 -1.3832257 1.9606777 6.7865567 6.7532086 -2.5817833 1.8019743 2.9181764 1.6374085 -1.2071288 -6.4211664 -4.1271896 -4.2762523 3.661445 4.8018064 -3.3690197 2.9002464 0.3208961 5.535651 -1.2697201 3.127375 0.48308632 6.333266 -2.1616094 1.1831113 -3.854928 0.3869145 0.037422165 3.1799083 3.327284	2-hydroxymelatonin is a member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a member of acetamides, a member of tryptamines and a member of hydroxyindoles. It derives from a melatonin.
6931663	3.9539878 2.3867083 0.44241315 -1.714287 -3.0677924 -1.5010157 -1.7997946 -0.085215524 -1.6702237 1.846483 2.307993 -1.0901744 -0.41491383 -0.71258914 -1.3889871 0.4853308 2.5305371 0.74789286 1.9379797 2.4727283 -2.6538873 0.051680878 -3.793907 -2.3690295 -1.6674423 1.4483607 0.90536857 2.9898965 -0.34582275 0.0209243 0.20577872 0.26195908 0.5495483 2.3088222 3.4188993 -1.3394691 -0.0077334195 0.076580316 0.24362017 1.8281136 -3.5726242 0.3971443 3.1756675 1.2435527 1.4757116 0.71381664 1.0390081 -1.84694 -2.5705438 -0.17606804 2.9286544 -1.2604339 -0.059898008 0.7644419 1.0512501 2.5018446 0.93083346 1.6251694 -2.32609 1.0751615 1.833407 -0.97732747 -1.9822733 2.2542925 0.062724695 0.41225666 -0.28781104 1.0876465 1.080478 -0.9068476 0.046999 2.4549057 -1.6281536 -2.341682 -0.39543086 -2.9886982 -1.5203233 2.1610174 1.4653372 1.0290393 -1.9828247 -2.9698503 -1.2420615 2.3529801 2.066952 -2.9423451 -0.30460978 0.08817595 3.402445 -1.1811999 0.33161712 -0.50092757 -2.0843172 2.5874043 -2.518637 2.48729 -1.0776013 -1.623446 -1.3718061 -0.79961354 2.8397567 -4.7472243 -3.4385846 -0.6758795 1.4516339 0.17790774 -3.127314 -2.656772 -2.1589162 3.0782428 -0.532183 0.63322747 1.4422901 0.93872356 3.5467286 -3.5105226 0.5277135 -0.6194047 2.425493 1.6121653 0.58227 -0.45146793 -1.4040433 -1.6562533 2.2303417 -2.8760123 3.999107 0.7504733 -0.06688372 1.0343149 0.7492517 0.8803045 -4.565357 2.7653496 3.7428622 1.6054647 3.3464627 0.72837496 3.1620958 1.4564445 -0.10228901 -0.9929502 1.1708622 2.6742036 0.62663674 -1.6216906 -1.243004 4.0057893 0.73212785 1.6790829 -1.8076144 1.4441392 -0.9012811 -1.8612528 0.7107309 -0.9396873 2.6223469 0.17540842 1.0778857 -0.8962798 -3.6040218 -0.031849466 -3.092102 -0.964461 -2.3838491 -3.788107 4.2292614 1.5175138 -1.4409189 -0.53695846 -2.2520883 -0.85426337 1.6779412 -0.33040386 -0.48649266 -0.43183342 -1.4955661 3.292998 -0.46644878 0.69149804 1.0924305 1.0001433 -2.5184064 0.6431844 0.82516944 -2.1776662 0.37858528 -0.1823725 -0.40642285 1.3313636 3.0994866 2.5337489 2.3785288 -0.14562365 -3.0250487 1.4004256 2.0468018 -0.71488076 0.43103108 0.7546861 0.8842466 -0.14035666 1.7495909 3.7345412 0.18972746 1.024584 1.5117642 1.9314395 -1.3222959 4.2591743 0.11118649 -0.92481273 -0.5092248 0.040916543 3.1781058 0.26912397 -1.2016137 -4.425408 -1.0288463 1.5653914 3.6721964 -1.6347637 -1.4074715 -0.6824396 -0.86211765 -2.2748823 0.42162865 -1.0909542 -2.1350892 0.75864685 -2.3923726 -0.29672012 0.69705 -0.08314924 1.5400425 1.894065 0.30595398 0.3325882 0.38144758 -0.07643019 0.4026237 -2.5284696 -2.970732 0.70267165 -2.1959646 -1.6470102 1.5149192 2.7722173 -1.840013 -0.572901 2.6770673 1.7214094 0.660973 0.8702887 -0.35327873 2.4901798 2.6818185 -4.0232754 1.2093887 -1.474408 -2.7361503 0.4009328 -0.9716045 -0.29338783 -3.5428936 -0.92640805 -0.79438645 -0.16202107 3.729691 1.4311459 -0.30598587 0.78899723 1.5083373 3.0896268 2.7348096 -2.5276718 -0.1472246 -2.0929036 -3.6540387 -1.6763756 -2.7140768 -2.1470292 -2.3297656 -1.3725771 0.44328386 -3.3875728 -1.5078114 -1.4117305 1.8245662 0.06981008 2.9961119 -1.0730518 2.4651 0.3905845 -0.50829893 -3.634749 -0.22339863 -1.8743542 1.3261595 1.8764812	L-pipecolic acid zwitterion is the zwitterion of L-pipecolic acid formed by proton transfer from the carboxy group to nitrogen; major species at pH 7.3. It is a tautomer of a L-pipecolic acid.
135398600	1.1744628 8.99467 -0.32008263 -0.41700438 2.2717032 -11.531785 -1.6135178 5.6771984 6.079083 3.4846337 4.08964 -7.2473083 -3.3714137 6.706818 1.7260671 -4.034959 1.7334101 -2.270738 -16.922882 5.922717 -6.8442564 -9.322404 -8.747696 -3.816211 -7.256126 1.5920421 -0.20667624 4.2315726 -0.8542234 -5.524539 -0.10403288 -0.6959029 4.0769563 7.953754 10.671407 3.7750216 -1.483454 5.3515253 1.5815814 -2.344419 -4.519979 2.5592294 -3.1693156 -2.6321483 -4.9982376 1.4115666 2.9996924 1.4454175 -0.23594871 6.008142 6.722755 -2.7371488 5.137858 3.7320166 6.3466864 -3.001389 -0.38160318 -1.1616987 -6.0892415 -3.8932924 2.3029735 -1.0501794 2.7554588 2.3141696 -3.4770293 1.3203659 2.23397 4.9062076 -0.9146703 -0.9902762 1.8348869 2.7309203 -8.932878 -0.3109814 -1.0486556 -0.68090117 -8.91706 6.936053 3.2782018 4.361235 -3.6156492 -7.904185 -1.7305869 1.9369307 -0.9142281 -0.17875949 6.448837 3.468926 5.0163174 -2.9322171 -3.514495 -1.4264828 0.7589162 0.90332174 -3.1617422 1.0007855 7.0153685 -1.393318 0.4445995 -0.67614543 4.2764444 -0.0756431 -8.9726095 -0.64841074 3.4196982 -1.0149801 3.586832 -0.78675973 3.0933564 3.6974986 -7.5090656 -0.8419707 -0.8438148 -1.7944647 12.327834 -3.283285 0.79242337 -0.5988088 6.9124594 6.450822 8.222564 -1.9991413 -14.121439 -1.851557 5.911237 -8.206469 13.290699 4.9126005 -3.9907806 7.34808 4.372384 2.0099478 -8.954154 8.641462 14.625604 1.5068859 5.632991 -1.1892201 9.737151 8.8820715 0.37562338 -3.7122684 0.7367854 6.3265214 11.976177 -2.9804916 -3.5217881 12.0566 -9.754096 0.7934175 8.06768 2.9868908 -13.260426 -1.3653753 -1.2986331 2.4388351 11.96565 5.215278 7.2353454 -5.8393674 -5.637164 0.27564484 -9.878692 -3.2022872 5.1086307 -6.9935994 15.038732 5.135879 -5.39623 -1.5115955 2.8985252 2.3118918 7.6231585 -5.052005 1.0392915 -1.2223006 7.581752 3.889865 4.738889 1.0983988 -3.5638947 -0.23433483 -2.4689739 -3.3759623 4.544843 -3.0471706 1.7437216 -2.7584047 3.4524217 -2.3138483 7.9093084 4.2016644 -0.007318899 1.1774257 -5.315104 3.384396 0.3741829 -2.3536637 -2.5385425 -2.0529602 -1.8439218 -5.9173317 5.8225913 7.6909704 3.468152 3.1439254 0.2332634 -1.9090915 5.680796 5.142264 0.2251713 4.1944156 -1.2245686 3.847793 0.096814156 4.458846 1.5260687 4.725008 1.7500327 -2.1339118 -1.5746553 -10.060804 -3.952714 3.599805 -5.844177 -6.9971504 -0.8294771 -5.929863 1.8548132 -2.338957 -2.765597 5.13823 0.033696473 0.652418 -1.5470914 0.896889 8.204486 -2.5565343 0.4461758 -1.9897678 2.0868587 -4.9699435 -2.4453142 -1.8925867 4.850444 -0.22820398 2.5461986 -2.3704505 2.0899625 0.8410351 4.3061357 1.6754671 0.7486104 3.5625577 0.842252 5.9528937 0.80926317 -11.224838 -1.5789858 -1.7533282 -2.4313836 -3.3292658 -1.6232212 2.917869 0.44562238 -1.1310441 2.2850285 3.3285153 3.6992712 1.0235493 0.98797965 4.6503806 4.36514 -1.4707109 10.656735 3.822796 4.319037 -5.7474384 2.598423 2.2571807 1.7574729 -5.931692 -1.9541882 0.9584206 4.952027 -7.1130757 -0.9672499 -2.0792503 4.117777 -2.765471 3.8893757 -3.0850952 8.319733 -2.9130902 1.7555528 -6.995322 -2.2772274 2.0252953 1.1829803 2.586921	2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-) is dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It is a tautomer of a 2,5-diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate(2-).
56927843	-0.8329534 10.327269 -1.0453947 -3.377242 2.8788717 -15.375725 -8.052363 8.147915 4.3857 5.8003993 4.823351 -12.571956 -4.097173 9.679036 5.7286587 -2.5284188 4.167761 -1.5412873 -18.469156 5.9939194 -8.141329 -7.3105555 -9.822092 -7.1884456 -4.4428926 1.7344257 -2.2381463 8.654353 -0.3899024 -10.366609 1.5813577 -0.37631825 4.5366645 5.376615 8.37664 2.5358608 1.6094838 7.2227173 3.9859676 -0.9605585 -7.4296227 2.9042325 -0.68043226 -3.5751216 -6.706953 -1.177902 4.41001 0.8525217 -0.9653749 8.556423 9.083371 -1.7657903 5.808606 5.68195 5.4786644 -2.3982084 -3.085835 -4.743716 -3.9959393 -3.81563 0.9845673 -5.2451987 2.5767434 2.1572843 -6.059536 0.46045053 1.3674018 2.43884 -0.18070552 2.9316063 1.3975587 1.8965478 -7.463973 1.0236824 -3.0014422 -1.1218247 -9.437966 7.889414 5.087541 6.637267 -0.92166907 -6.5927925 1.6571616 5.6409874 -0.1289627 -0.7184701 5.8263087 0.71691495 6.778063 -6.5972543 -2.1853192 -4.8425727 1.8770547 0.18834017 -1.0089734 -1.1448734 3.7716532 -1.1145016 -5.2346206 -2.2867076 -0.6390862 -1.975816 -9.722811 -0.46629307 5.6593246 -0.36008537 2.561537 -2.06874 1.8945296 6.9613385 -4.492641 -0.90147555 -4.564406 -4.4926376 11.186076 -4.5073714 3.9011393 4.2104797 9.061718 9.341161 7.956051 -2.6919465 -12.49383 -1.5783372 9.206097 -9.202833 16.100967 7.3924994 -3.175017 7.030349 5.1267786 3.11728 -11.704971 9.362519 16.142914 3.6707766 0.09011864 -4.1546936 11.588293 11.5633545 -1.055383 -2.820206 3.5579948 7.357174 14.409942 -8.661742 -5.1716347 10.954149 -13.327021 2.48588 11.214343 -2.8513498 -16.276258 1.2217257 -2.289276 1.3222883 12.54286 6.274166 10.068947 -8.199763 -5.9750624 -1.7151129 -8.967811 -5.5248723 4.786969 -8.793833 20.231483 6.0226774 -5.347617 -2.7931924 1.7687008 -2.426204 10.769513 -4.060671 3.4631758 -1.8235314 5.6721997 1.4586682 -0.49308893 0.7311764 2.8205507 -1.3469684 -4.283903 -4.4114223 9.020717 -1.4099418 -5.3633294 -0.70207 -1.0007669 -2.188892 13.312652 -0.94138277 -0.81914234 -0.6177596 -6.6987557 0.55234295 -0.13043816 -2.263652 0.3072617 -2.3333418 0.19524917 -7.4824095 4.0803103 8.835365 1.3377008 1.6873243 3.3768737 -6.0666213 8.135696 6.657215 1.0255497 7.2864113 1.2861865 4.948444 3.2539904 6.9467497 -0.08427864 4.321344 1.794925 -5.1405673 1.7943778 -12.850166 -8.783053 1.4398013 -9.450656 -4.0300627 0.5651963 -3.2232141 3.3922386 -4.5664787 0.60568243 8.731734 -0.6715318 -2.402204 -1.9639972 2.382486 6.099061 -0.07829589 -1.0352294 -3.5993228 0.25997677 -7.0121794 -6.855233 1.2659034 2.1389694 -2.862606 4.0475044 -2.4227965 -4.42829 -1.83465 7.4948087 7.5960994 3.6174126 0.359545 -1.4918892 6.3118534 2.2826717 -11.505692 -2.985119 -6.64075 -4.374878 -5.4605093 -2.2320251 4.561672 -3.8254852 -1.8576064 0.7297434 2.476753 1.3987184 1.710982 0.43467507 2.4790947 5.0888367 5.5917697 14.9396105 -0.6306168 3.3646343 -0.91905695 -1.6167793 2.200439 -2.691945 -5.2623014 0.22670978 1.9646904 4.9556327 -8.209866 0.1036869 -4.9929175 4.9563847 -3.6310744 5.7441196 0.4615643 9.757063 -4.1487036 1.4691119 -8.759375 1.9743124 0.21614963 1.254523 5.2890224	Aminodeoxyfutalosine is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a member of adenosines and a member of benzoic acids. It is a conjugate acid of an aminodeoxyfutalosinate.
4657	-1.3716311 2.0674205 -0.42985076 -1.36241 2.3805501 -3.496114 -3.9368415 1.6955047 -2.3373709 1.3230673 2.4064934 -3.8571784 0.45280737 4.4836493 0.99404794 -0.4317464 0.56584483 0.6543102 -4.8050094 2.065756 -2.3499951 -1.1224494 -0.63641 -4.3503833 0.13997199 0.1957708 -1.130348 4.0393953 -1.7531985 -1.516349 0.48602208 -0.48462364 1.5692738 1.5753236 -0.064148925 1.9638807 -0.30082488 1.6468904 0.0016683564 0.1906253 -0.78843665 0.8865175 0.5868724 -2.1735108 -1.3517358 -2.6254647 2.889098 -1.3310378 0.0913987 2.048196 1.9967065 0.11933461 1.2865847 1.5184712 -1.323407 -0.72558177 -0.2533385 -2.960377 -2.0457687 -1.520079 -2.1225736 -0.03870222 -0.04493788 1.9051669 0.31814325 0.25285634 -0.4202043 -0.30270666 -0.039647043 1.8172007 0.075912744 1.0945677 -1.1497785 1.4908408 -1.2077186 -1.0262407 -2.5758991 3.730173 2.6569555 3.7873356 -0.36039492 -1.9271133 0.26930523 0.22819361 0.0725327 -0.6855315 0.3896077 -0.88993585 4.8728275 -1.167037 -1.2105424 -1.5386617 -0.104342505 0.14859581 0.50775653 -0.06280759 0.25398478 -0.23619945 -1.5185378 0.8658931 -0.53367054 -0.6987843 -2.2279017 -1.4674597 1.6735721 1.3426014 1.3708972 -3.5708637 1.1814803 2.0831823 -2.0018177 -2.2780313 -3.705308 -1.296594 3.2690659 -2.193366 2.921159 0.42500097 0.56847787 1.9363744 1.2471725 0.26694977 -3.2070155 -0.04240933 3.184431 -4.23972 2.5773916 3.2024415 -0.035508543 1.063587 3.482016 0.26539275 -2.657335 1.6886784 3.1552477 1.6006774 -1.4094487 -0.6324994 2.5182037 2.210409 -1.7618904 0.28809765 -0.02935803 1.5028818 5.0003757 -4.2851753 -1.5684956 2.2671442 -4.370434 2.2952366 4.894821 -1.6670357 -4.434886 0.95632476 -2.0653996 1.6565776 3.1194427 1.0854394 2.1686907 -3.3281507 -2.0562754 -0.21190937 -1.9137524 -2.0158348 3.9779932 -1.575915 5.141947 2.6089687 -1.5820484 -0.8309272 1.234527 0.61570644 2.5205836 -0.65043324 1.5151428 -2.5533803 3.4790385 0.28299958 -4.6811366 -1.8593578 3.9644234 -0.087700404 -2.844628 -1.9297228 3.5392108 0.5382887 -2.404886 0.5988243 -0.19561103 0.52533233 3.9363675 -0.4553787 -0.123223364 -1.6521393 -2.5429306 -0.04487452 0.35953438 0.74059045 0.857793 -0.52532005 -0.76059544 -4.364334 1.1212755 1.2050214 0.6497506 0.22747925 -0.9341451 0.20948349 2.5164993 1.424346 -1.6805762 2.6984081 1.230669 -0.4551037 1.5007274 1.1268543 -2.147209 1.2334977 0.17823413 -1.6813277 1.6717088 -4.2099104 -3.190373 0.08013928 -4.580959 -0.2502512 2.277867 -0.9677593 -0.43313283 -1.5935475 0.6229024 4.4531345 -0.58925134 -1.7682375 -1.0033026 1.3047835 0.4093158 0.10423132 0.810509 0.27190754 -0.02256728 -1.3956447 -0.20379747 0.4101473 0.5136665 -1.7080886 1.9931724 -0.23332584 -1.5000204 1.2419734 0.5931185 2.1725957 1.8778205 -0.21807343 -1.8620944 -0.5512669 1.443655 -3.8081234 0.08373115 -2.8055615 -0.42758036 -1.9229786 -2.6483989 1.3196754 -1.3070176 -0.67386913 -0.23842095 0.54966384 0.803014 2.002539 -0.16519889 -0.4702613 0.8341132 2.443986 5.3393335 -1.3389282 1.3243848 1.5780201 0.6209616 0.3794832 -3.3469737 -5.2178903 -3.457032 2.5557253 3.3332489 -1.9739152 3.0861688 -0.106064826 2.531176 -0.6918487 1.7318914 0.6570714 4.185536 -1.3725454 1.2621583 -2.6822977 0.306374 0.027864583 0.15159251 3.6218474	4-methoxyphenylethylamine is a primary amino compound consisting of ethylamine having a 4-methoxyphenyl substituent at the 2-position. It derives from a hydride of a 2-phenylethylamine.
45266522	-2.3813736 5.8382974 -0.28128597 -3.0471816 1.124379 -8.542782 -6.370564 3.4847999 -3.9989932 1.9896111 4.411793 -5.0174484 1.9809489 5.8914847 3.5797904 -2.1288054 1.3497818 2.0906825 -9.40206 4.933181 -6.9754276 -3.5537708 -1.3371696 -7.9703455 -1.1996728 0.23512867 0.19989431 7.513243 -3.960552 -4.247755 -2.952441 -3.4283535 2.8834991 1.1733236 0.07484977 4.2100906 2.6601882 3.719057 -1.6647693 3.2827342 -2.9962037 1.22709 2.3958232 -3.6912487 -2.7670658 -3.2166853 6.5716634 -1.9887142 -1.6012962 3.7626665 7.447421 1.333014 4.207507 3.388732 -0.5803416 -2.77591 -1.7353872 -5.303331 -5.3343887 -0.32468626 -3.1545713 -0.26347882 -0.7836521 1.7223511 -1.0318488 3.0398355 -1.3590908 -1.5973331 0.2722485 1.9996262 0.4462805 4.890339 -2.6911275 0.48287117 -3.5526965 -0.5326672 -4.5554557 4.399765 3.8657286 7.898416 1.7557616 -2.7317429 1.761359 -0.6571911 -2.1879895 -1.2171829 3.393279 -0.007686645 6.4849744 -0.638122 -1.5234221 -4.4385524 -1.1518592 0.5004382 0.63856757 1.408384 -0.56617063 -0.35532135 -8.563281 -0.29230306 -1.6717452 -2.1304617 -6.2756696 -4.974991 3.5583403 -0.20349453 2.1740184 -5.4033213 1.0278177 2.795717 -0.94164836 -7.0801167 -5.8256116 -0.8657731 6.895722 -4.5354977 5.5137477 1.0681273 2.2541366 6.1939807 3.2521727 -1.4951751 -6.9143453 -0.6058623 8.1514015 -7.7526746 5.1518464 7.942543 1.78142 1.4856479 9.221852 -0.32471314 -7.85836 2.980619 7.8379626 4.117203 -2.8868477 -6.78635 3.523565 4.800048 -3.8262098 0.09713045 0.18961257 6.176092 11.867937 -8.921192 0.6442506 0.85982203 -6.3178196 3.8259156 8.689429 -3.1185503 -13.306572 0.067004345 -1.0741487 0.44292045 6.1581526 0.8352397 3.063315 -7.3237967 -3.3769479 1.4759609 -3.0649328 -6.2071 5.8895564 -5.55803 9.758036 2.9414895 -3.0306628 -1.7087747 -2.0843246 0.5189494 5.950045 -2.1266546 3.5264723 -4.923398 4.910849 1.0431347 -5.782055 -4.4370008 10.067468 -0.63912266 -5.696547 -1.1023577 5.8770103 -0.9055569 -7.3410597 4.324207 -1.1096864 1.5416514 9.410204 0.4337652 -0.41131908 -2.8505993 -6.1684127 -0.4574324 2.937416 0.66650474 -1.9630673 -2.8491077 -0.7760252 -9.944007 2.7381203 1.895421 -0.14837573 0.654274 0.6641639 -0.9959776 6.9190774 4.125763 -1.5498867 6.7767587 1.8797481 0.49316373 5.9460206 1.436857 -5.9740705 2.6582341 -0.3132548 -3.5618386 2.4255157 -6.762369 -6.4676814 -2.1555912 -10.419841 0.4073742 5.687396 -2.286215 0.14969936 -2.3264914 0.90973496 8.835181 1.8605783 -2.864654 -1.8096201 -1.1604795 0.5753257 -0.56224936 1.1043407 0.3335257 2.5804381 -4.6657987 -2.789086 -1.3953718 1.8169687 -3.794207 2.5767455 0.9582081 -3.9350262 4.2557354 2.407938 6.574507 2.636551 0.16154201 -6.908022 -0.26539806 4.8697953 -7.6578183 1.4453295 -5.513519 0.064763024 -3.558072 -5.408806 2.0563731 -6.5402565 -0.3766575 -1.1903017 1.2919252 1.761525 2.0672336 2.1038818 -1.0085802 1.1288495 9.413677 12.72053 -3.256894 4.3657904 3.2136486 -1.0671977 -1.827451 -5.963795 -8.352085 -7.6106772 6.318926 6.06506 -3.7642076 4.7788343 -0.55704933 6.356107 -1.0339855 4.6841664 2.9283524 7.726274 -4.095499 2.3507488 -3.0337818 0.47839606 0.5675243 2.3234315 4.127778	(R)-3-(5-benzyloxyindol-3-yl)lactate is the conjugate base of (R)-3-(5-benzyloxyindol-3-yl)lactic acid. It derives from a propionate. It is a conjugate base of a (R)-3-(5-benzyloxyindol-3-yl)lactic acid.
15610	1.9506507 2.714002 1.3938062 -6.355737 1.5258437 -4.0327415 -2.558442 4.3852863 -5.0760627 2.7515588 5.0197988 -7.7796435 1.4481397 -2.6413133 -2.000824 -3.9188983 -0.88445705 5.020927 -7.7868576 -0.47944874 -4.0680766 -2.5619519 1.3293165 -11.625118 -1.9750873 6.1735907 -0.12982854 7.2423778 -5.2513967 -4.4313726 1.2170194 -4.5343065 -0.6507843 5.7527914 5.3153877 5.211271 -5.6845994 13.111856 -1.315713 6.9863954 -2.0112894 -7.5577893 -0.5082427 -2.2481892 -8.395324 -1.4884858 -2.7592552 2.6519563 -0.0040888935 6.23361 6.3244915 2.8989553 5.0368824 5.5528135 3.8591895 -6.2258854 1.8442672 -2.5325913 0.312958 -2.7855957 -2.476624 -9.852952 0.16514865 11.739961 5.8167663 -0.048820198 -1.3013161 -0.91376644 3.5006595 -1.384171 -0.8629414 -1.9400116 -3.9386897 5.8418474 -1.6853282 -0.3045158 -1.2458541 5.721365 0.8817674 1.6627077 -6.3925624 -2.253157 -0.13929646 6.544892 2.6272478 -0.19066086 2.368996 2.0702841 10.77189 -5.384811 2.3071592 7.0614586 5.542058 -0.40718788 1.2736189 -0.901196 1.8682305 -0.23845251 5.846609 6.493916 4.605829 3.4559362 -4.535618 -0.7592789 -8.381584 5.8046274 2.3107002 -0.2204884 3.233455 8.88009 -4.0091343 5.505892 -7.5119987 -1.2684009 1.0477282 -0.45954275 -0.43968964 3.2877698 5.1748056 7.648302 10.641382 3.4773839 -6.212927 -0.78223187 3.599247 -13.457478 6.1425548 8.233052 2.2417722 5.728847 10.600893 -6.8153596 -3.7758045 4.628276 5.743573 -1.8851762 4.66556 3.7717316 11.872333 -0.010092579 -6.9634175 1.3709507 -0.8675785 3.5379298 10.055749 -13.49427 -5.2805886 9.670882 -7.2442813 2.0306761 2.9798756 0.11135384 -6.0166626 3.1757488 -5.341468 3.7625744 5.36449 9.409591 13.603135 -0.860431 -9.661674 1.7456175 -5.4076056 -6.8056064 7.131354 1.0554702 5.736609 9.705577 -5.0432663 6.8909845 4.5694656 8.300127 -1.8994547 1.6561979 -1.9989487 -0.9191699 12.2169895 4.968699 -11.588033 -12.0666065 1.8299946 1.2903184 -3.832125 1.5064868 6.7847295 3.7128024 -3.1345785 1.2250587 4.927786 8.605033 1.6302255 10.966698 -2.4313037 -0.8524456 -0.84338397 0.67036957 1.486516 6.407239 5.1246467 1.8058335 -6.7393165 -0.59384817 3.2717254 3.740698 1.2652551 -7.2481766 1.1901155 1.3886056 -0.046604477 1.500444 -4.614561 -0.94788766 5.054206 -9.08856 0.6876188 -1.1799401 -7.286718 -1.3943589 7.841188 -2.979519 -2.771316 5.2258177 -4.9829426 4.5168624 -16.59917 2.3136382 -3.728123 0.48764342 -6.523723 6.342149 0.49269757 2.1622505 -5.884955 -4.804747 0.5881328 1.6021173 10.028906 0.4266488 -3.8179982 1.5654643 -1.0157143 -2.6059365 3.2394977 -2.0819821 1.8425058 2.7429976 3.3557732 -2.4019527 -3.933266 6.349767 4.904862 -1.7720724 -1.612042 0.7599361 1.7003913 -2.204893 4.777815 -6.7141623 -6.3366356 -4.445699 1.0175091 -5.545736 -0.7576853 -3.7631881 5.4095416 -0.39614862 -0.31386328 -6.6230965 6.689408 -2.5402827 -5.2402062 -4.478265 2.2778087 3.0504978 -0.01771388 9.176826 -3.954463 -3.9620643 7.0809126 -4.181263 -6.4459887 -1.2544554 -3.879221 -2.1884022 7.7809563 3.9015453 2.7243152 -1.0110238 5.7837114 4.519211 8.2920475 2.6151323 5.884205 -0.037830964 3.2322521 -6.9469213 5.5750966 -0.9742236 3.8768842 6.0226235	Methyl nonadecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of nonadecanoic acid with methanol. It derives from a nonadecanoic acid.
51041311	5.984782 5.982337 -1.8904603 -3.6474593 -8.587712 -5.5697675 -4.5537024 -1.9104178 2.7099893 9.462872 10.80152 -10.231817 -2.2442298 13.529249 3.0196135 -0.39703247 13.1168785 -3.8182817 -13.886087 3.424474 -5.7158766 -13.683751 -8.744566 -0.837684 -11.071827 2.6164925 1.2391628 19.577724 -1.829061 -8.27683 2.5859673 0.4272863 -3.5723052 7.159767 14.461032 0.58568096 -2.4388509 5.1466665 -7.010132 -0.023589872 -4.988031 2.769283 12.791164 -5.5668964 -6.0211935 -2.085948 0.9917057 0.35138494 -1.8873488 5.4535336 7.690021 -6.452507 4.855858 2.2191322 2.830564 9.792599 -0.3698049 9.404457 -2.0555296 -3.6807065 9.542254 -9.760946 -1.4084079 17.30526 -5.656109 -4.022278 6.281875 5.568786 2.673849 -5.885126 -5.917512 1.7750446 -12.333992 -2.1831808 5.5971594 -3.5005116 -2.116346 12.888275 5.8994737 6.3914537 -4.919742 -1.783444 -1.7615762 10.9693165 3.0911834 -8.013783 3.59293 -6.140446 14.8690195 -4.1541233 4.704119 -3.0246556 -3.9745498 1.1170099 -2.849671 8.68035 0.5825518 4.7289596 -7.131044 -3.7062607 2.8389459 -10.763304 -8.448723 0.52023906 6.630383 6.968408 -8.705937 -8.244778 -4.3803954 10.847533 -10.243444 3.866157 1.0024629 -2.8557456 8.785234 -5.858259 -1.7032195 -0.6906744 7.463 11.752915 4.486813 5.1907406 -4.037719 -1.2331593 10.345762 -15.390616 12.730416 5.9781637 -4.91994 10.300278 3.572456 1.3939724 -12.764454 2.9821954 11.680345 2.287863 4.1725087 4.6173244 14.175495 9.256574 -8.405169 -1.124525 0.36261398 6.888985 2.8325138 -10.565099 -9.489776 5.580751 -5.3122854 -2.3121579 -7.4746337 -2.9498234 -11.7895975 5.343509 6.608452 -2.5122519 5.1074057 7.0732465 10.767008 -5.4224753 -6.7825675 3.3724577 -6.53213 -6.592381 -12.237788 0.5945097 11.542978 4.71064 -8.700564 -4.400055 1.0902684 11.146353 -0.81543237 1.975004 -5.5215263 -4.017534 2.0988977 11.894597 -5.063909 -1.4124632 -5.1549706 5.286089 -10.785469 0.18477817 6.8015013 1.6660798 -6.4097643 2.7664742 4.8797417 3.5207694 8.197939 8.541446 6.208863 -8.59349 7.107936 2.7771368 10.713879 -0.28318492 2.9620533 4.5507293 4.076867 4.209611 6.2655663 11.043782 5.2225513 4.453483 8.590468 -3.3942046 4.908088 5.1676364 1.858437 -2.6395547 -7.474346 -9.347311 2.7715065 2.532394 2.273216 -3.848124 1.6296313 3.415855 5.2490687 -5.3042397 -5.775837 0.92083716 -3.3067334 -9.538666 -5.1332297 4.0563564 0.6708931 8.937114 0.83741796 1.6374305 2.8875034 -4.0754375 4.1377225 2.7231858 4.7832694 -1.7315333 -5.2001047 -13.613581 -5.957142 1.9449904 -5.4254155 1.7134304 -5.826978 -0.63945806 -2.8663201 5.9988756 -5.294236 -5.124597 4.09568 1.9280405 -3.5363152 2.9751842 -0.6301171 7.8851824 5.705603 -3.1147563 1.6723938 1.5551033 -7.885769 -0.33343244 -7.0759025 2.299882 -3.512476 -3.2470918 4.0689816 -0.38743266 7.3100786 -4.167001 1.3612189 -3.6681728 -4.7584944 11.424328 8.57962 0.5856935 -1.736562 3.720011 -2.319302 -7.012046 -14.144241 -1.5103488 -2.382825 1.9630597 2.5926116 -7.2922235 -13.128433 1.3033264 12.461673 5.3888636 7.618315 -2.287366 17.194427 2.2315786 -7.3772373 -16.141987 0.71010315 -3.0020835 3.4330041 6.3268576	Combretanone D is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-24-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 23. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a diol, a pentacyclic triterpenoid, a cyclic terpene ketone and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
139036264	1.4758127 20.635529 10.139388 -16.956017 0.34672973 -34.63232 -4.3453436 8.628932 1.9632118 11.235225 12.495544 -19.635887 -9.179717 0.71701944 2.4631789 -7.683884 5.7237573 0.35664794 -46.66407 15.206124 -18.379854 -29.427452 -14.7332115 -29.873049 -14.875465 18.192303 7.9927297 22.679762 -9.188822 -18.946924 6.4261856 -15.579015 -0.1685583 23.081097 32.870663 13.445174 -15.534759 36.969814 -4.329037 13.614432 -18.925999 -10.767543 0.1910488 -2.9612105 -21.665133 0.263821 -5.9826837 16.205013 -6.948249 36.658535 23.275585 4.4949894 22.422007 12.218218 24.317738 -9.13833 0.6789615 14.942304 -2.8415506 -10.420837 4.3964915 -29.511112 6.420916 32.454926 1.8991718 -1.0240724 7.985675 1.5688865 4.3590255 -12.607224 0.30232173 4.028295 -21.461237 13.462942 -4.2683215 -5.113641 -20.820087 23.846268 1.7068746 7.81171 -24.981728 -13.891401 -4.107512 17.342161 12.491373 -6.6778913 16.513643 9.978186 33.24335 -12.737315 4.9580083 8.381732 8.252751 3.1604536 0.08935317 -1.1268431 11.750036 3.285985 4.061451 8.357274 22.599808 6.6182957 -26.532698 -5.3107905 -2.158005 11.52185 -2.7736666 8.107702 6.8274837 23.517904 -17.923903 12.840642 -10.31562 -6.098761 22.622183 -13.92711 -12.21629 15.416771 23.577118 26.510096 29.358627 11.753554 -27.515179 -4.7347975 17.979153 -47.0263 30.599215 32.725075 -13.54829 21.37929 19.279379 -3.1004977 -25.455376 27.33275 40.263687 -2.383658 11.760034 0.3593418 47.02088 14.356026 -20.721556 1.2489952 6.803819 16.383314 46.187477 -39.953957 -18.979343 39.0125 -28.100853 4.5527773 13.594389 6.3258743 -25.512047 10.594826 -6.58987 13.424834 33.82533 32.38588 49.165726 -8.2611885 -39.51955 3.1922617 -21.207737 -14.516161 19.0007 -1.7521899 46.3112 22.592026 -22.388502 13.3823395 14.621405 29.409973 9.179327 -4.666578 -10.51484 0.76099384 45.585575 28.946617 -27.492382 -26.78289 -10.718644 3.0133495 -23.668636 7.716444 16.185661 6.330969 -0.040314026 -7.503172 15.878761 15.867999 15.478604 29.943977 -0.72940433 3.5191061 1.4488832 13.1367235 8.849994 14.458433 13.37007 3.691129 -9.490358 -0.75655144 14.026927 22.329693 11.177345 -15.242798 0.6701953 -0.86882085 1.803207 10.680229 -0.18487248 -4.3653436 0.14076911 -19.512781 -2.9987583 9.324749 -16.948065 -4.5148125 23.067211 -12.846151 -7.057973 11.350017 -10.318789 22.168129 -40.074574 -6.7718945 -21.211525 8.243861 -9.163894 21.756144 1.201111 6.520955 -7.551439 -7.0124464 1.7498994 -1.3463132 30.780722 1.756332 -27.894716 -10.082981 -3.5516465 -7.5831213 4.364294 -7.990891 19.593075 7.612481 2.3042564 -12.847128 -12.152576 13.120271 18.718956 3.587875 -8.966787 12.421539 10.514657 1.3424599 13.542508 -28.570503 -19.46804 -2.95281 -5.089945 -19.65525 1.8552291 -8.1167755 12.96032 -5.8229723 12.968287 -4.0768824 27.770493 -12.377913 -6.661135 -3.7778358 -1.0784221 5.237477 22.704302 38.704002 -10.691947 -15.097382 19.50426 0.7001063 -9.002836 -1.4011711 -1.520928 -1.4995774 29.849096 -2.6908264 -6.987522 -3.6791313 27.36412 13.442527 23.606337 -7.1143217 36.242504 -5.468911 9.1366 -33.99515 4.7985783 -5.7685184 19.874365 15.467886	N-glycolylneuraminyllactosylceramide is a sialotriaosylceramide in which the triaosyl group is 3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl attached to the primary hydroxy function of ceramide. A tumour antigen found in solid tumors such as breast carcinoma, nonsmall cell lung cancer, and melanoma, but not usually detected in normal human cells. It has a role as a tumour antigen.
102404353	5.253233 5.977228 -0.07753925 -5.880757 -4.359511 -4.0666842 -7.08287 1.2910807 -5.0094852 7.7281375 10.879282 -7.0022297 3.9310522 8.891927 5.0931582 -5.066951 6.4696803 -0.46084332 -9.761925 3.6360605 -2.522909 -8.050934 -3.8008902 -5.251106 -5.8182507 1.8550491 4.863809 13.299172 -2.7284503 -8.27439 -0.20446835 -0.3775338 -2.5972433 4.8743014 11.026103 4.2606983 2.007162 1.9694976 -1.1869525 0.18305653 1.1114736 -0.12582788 5.290704 -4.7941856 -1.8390126 2.1929584 0.87802356 -1.614914 0.0808445 0.96641535 7.065405 -1.4259323 2.2756004 1.9464719 -0.3022531 1.0084766 -1.6554358 1.6947689 0.3122218 -2.8592339 4.007101 -3.1104894 -1.5019339 7.188469 -1.5982201 1.0662045 2.0470273 3.0871723 1.5353098 -6.210622 2.8993957 1.0136274 -9.345817 -1.920275 -1.9907105 -1.733644 -4.8575907 7.602033 4.6873336 4.9329977 -2.063921 0.10987231 0.5548279 7.161228 0.6087651 -2.3398993 -2.728628 -4.875727 8.401012 -3.3971465 0.6936792 -0.70574796 3.8113592 0.3786626 -0.083816625 3.2109215 -0.30702952 2.143746 -5.073242 0.37453556 2.6932106 -5.85072 -4.0660267 -0.58197165 -0.044592008 3.9436135 -2.14672 -2.5422301 1.4062489 3.182561 -4.664091 1.2976087 -8.124363 -6.052542 2.6132078 -3.5724165 -2.1757152 4.044438 3.0940661 9.383658 6.353444 -0.236642 3.5688758 1.2648189 5.5557876 -10.844502 8.070827 4.225771 -2.9809668 4.9243965 4.18279 -1.4085207 -7.752037 1.3259267 5.208278 0.17594181 -0.22612922 -0.47057903 9.819163 6.7846146 -2.2783911 1.0147138 0.5109109 3.5943613 4.653034 -12.638582 -5.790544 3.609405 -4.2260737 -2.325586 -3.2210858 -3.7542384 -8.936513 4.2581487 2.9106522 -4.220427 -1.3523806 5.7669997 7.291045 -4.482528 -3.8018758 5.075174 -0.1890951 -4.541607 2.3752341 2.2319536 3.2822313 6.916551 -4.9349637 -0.47809643 0.36976105 9.415836 -0.9905972 3.2481322 -3.229383 -1.0961676 4.3059406 4.335382 -3.0300143 -2.2919388 1.638587 0.8142352 -7.1802034 -2.0874035 1.598984 -0.24067417 -8.874066 3.2559006 -1.0912209 1.9054972 5.01546 6.37686 1.3732312 -3.1602585 4.7040663 2.0009112 6.8668146 -2.2131674 4.0989885 2.8546886 3.5493217 0.039910473 1.3977345 3.8720615 -1.1538688 -0.47329736 3.3011518 -5.019694 5.763013 -0.85153866 -0.92479384 4.381971 2.741132 -3.5004652 3.1466074 -2.1681628 0.50737536 -1.5350375 1.8858777 -1.376053 2.0485036 0.802727 -5.218932 0.3451503 -5.4882894 1.19701 -0.46993893 1.4187031 1.7500042 3.7445836 1.6277876 5.7392945 1.6840065 -6.1337514 2.1496053 -3.188381 -0.0066555142 -3.934759 -3.3090177 -8.031642 -3.5279524 0.4073039 -1.0680499 -2.1654918 -1.9195769 2.994569 -2.4120877 1.4392822 -4.8345733 1.3138372 1.9286916 3.056409 1.2472081 1.1402435 1.3528492 -1.7748507 5.7453403 -0.019847922 -1.7820647 -3.5535853 -1.5908269 -2.806789 -7.166715 -0.5170674 -2.9058373 3.6301613 6.1977324 0.30447632 3.108914 -1.3048015 -0.85307074 -3.1159723 -0.7080476 4.338062 -0.024376806 1.3925687 1.9478831 6.7278423 2.6164804 -2.5492413 -8.801596 4.9974656 -1.8576658 2.936827 3.8015795 0.9313154 -3.0194159 1.7265178 4.810399 6.009362 2.2813635 3.3662114 4.3588557 0.13593718 -3.0315144 -6.0366926 1.1341652 2.073751 0.7768628 3.355251	All-trans-3,4-didehydro-13,14-dihydroretinol is a retinoid that is all-trans-3,4-didehydroretinol in which the double bond alpha- to the the terminal hydroxy group has been reduced to a single bond. It is a retinoid and a primary alcohol. It derives from an all-trans-3,4-didehydroretinol.
54680675	-1.4123056 7.477158 -7.31511 -5.870579 -4.2366476 -9.345924 -4.6749682 2.7645862 0.67036253 5.092953 9.347249 -11.07176 -1.2000332 10.67571 5.721357 -1.8983951 10.454658 -1.8171031 -21.528658 5.774069 -2.8760552 -14.732997 -4.7015743 -3.6916046 -1.3411456 -0.8249742 1.2064173 11.744915 -0.5042907 -10.808581 0.6256094 -3.5209591 1.2058269 10.34794 7.7884846 5.123467 -3.437299 8.319939 -1.5175549 -0.18876278 -5.9504356 1.4153721 4.1176343 -11.184248 -1.3768022 -1.3690941 4.728357 -4.1426263 -0.9392244 9.123944 8.013637 -4.2809873 6.480656 4.095624 1.3202513 7.5710216 -7.556793 -0.76151437 -4.876607 -2.9549184 0.37085783 -2.5295823 -2.4955451 10.645877 -6.5990133 -0.45286295 6.792371 8.074653 -4.5674014 5.0412316 0.654054 0.88590556 -7.972446 0.9816933 -0.2627853 -5.7756233 -5.3275566 11.047205 10.720012 13.124702 -2.5214071 -5.497788 -2.79216 6.3571863 2.358599 -4.365034 3.1510015 -2.2666883 12.301023 -6.3287086 0.7819352 -1.1162869 -2.9667106 0.18872944 -3.156809 5.183254 0.96393615 2.4993038 -4.701224 -0.3046061 4.3601837 -11.4787035 -13.717783 -0.75614727 9.583637 2.783551 -1.1031415 -4.43065 -4.438712 1.3319998 -8.743861 -0.56278944 -2.0009744 -4.9859977 11.615808 -4.082 2.9143116 0.08487181 0.10203339 10.888786 3.5542505 -1.0539724 -8.799549 -0.47062477 6.8785725 -10.310046 8.957974 5.216134 -4.919188 6.6045594 7.8587227 -0.36447996 -13.872735 4.609139 16.238483 5.5783215 3.5393157 -1.5619922 10.671898 10.600413 -5.066882 -2.7397666 -4.746401 2.5998518 8.648069 -7.350377 -6.5954075 5.679206 -10.269308 -1.8611207 7.9108644 -3.1362345 -18.571379 5.1416225 -2.5445807 -1.5188806 12.777524 2.9792013 -0.68418026 -8.959806 -5.1269403 2.0394063 -6.3713474 -3.1708927 3.2580864 -6.7481675 20.063051 8.694317 -9.040459 -6.3493004 -1.0153801 5.652548 8.323532 -1.435784 -1.778938 -3.7949088 6.480694 3.716562 -5.8224483 3.9240522 0.09221795 -2.0710983 -12.847008 -3.963942 3.42116 -3.637613 -9.262671 7.7099195 -0.017331745 0.30630583 7.1030474 5.1458273 1.809543 -0.022971235 -3.3918111 -0.6113636 10.329716 -3.2032163 0.20041731 2.6988134 2.1664135 -11.5262985 3.3536696 7.6833 2.7606187 0.37555748 3.7300572 -1.5430076 6.4772773 4.614176 -0.12976551 8.870559 1.7596977 -5.3420167 6.4508314 1.4062339 -0.6047454 5.3338914 -1.0770239 1.6270987 1.6648854 -9.564984 -3.7307992 3.0816507 -5.7263165 -5.1860156 3.8408988 -5.0487857 2.2757053 -3.0536735 6.632783 6.095576 1.6022074 -1.4983039 -2.9756596 2.8995738 -1.816109 -1.7119873 -1.6304662 -6.080942 -2.4301538 -4.7756357 -7.091006 2.4261312 -2.5807283 -5.402442 1.6768779 2.6273792 -2.3845477 -2.9789362 6.7838326 3.320537 -1.4793425 5.442765 -2.3187773 1.2143841 5.7727947 -5.426496 5.031565 -2.9439237 -1.4147105 -8.236097 -5.5254474 1.8401681 -5.4302254 -0.35654026 5.0357385 2.537849 4.414012 1.4840845 3.6327465 -4.566094 -0.75802666 14.7229395 9.985777 -3.2479165 1.4400877 9.037377 -0.030415386 -5.2378206 -15.648506 -7.8151355 -2.8285277 7.5996704 4.939911 -7.9402575 -1.1344081 1.7806528 11.485581 3.16398 2.4710023 -2.889563 13.28564 -0.10760785 -0.7635567 -11.660571 8.416069 1.5824206 7.575224 8.011524	Clomocycline is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug and a protein synthesis inhibitor. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
70678843	3.9670744 8.41117 4.579491 -16.371246 4.3083444 -11.026579 -5.7596483 12.211915 -12.002422 5.96604 11.370563 -18.880953 0.61970073 -7.166609 -4.4548664 -7.8965015 -5.419659 9.947612 -19.034637 -1.2864835 -13.536684 -9.082266 -0.0023322403 -27.572697 -4.1745243 17.54084 2.1077511 14.798338 -11.662154 -11.926627 3.68733 -11.235255 -2.051736 12.307084 13.147361 12.504268 -12.137381 28.989943 -6.2324615 15.727306 -6.0137444 -19.98101 -1.4471292 -3.9876194 -19.906366 -0.7713611 -6.354941 8.499186 -1.7802289 15.594191 14.229715 8.129715 11.822352 11.162923 10.486447 -14.528017 5.553235 -1.0665165 1.2598922 -6.404209 -4.1621876 -23.045616 5.3902664 25.592455 12.711445 0.9381304 -1.1523938 -2.7099605 3.810345 -3.2738566 -1.6732433 -3.6314335 -8.943556 12.378075 -5.589143 0.671682 -1.3929789 10.791569 1.9193298 2.8267987 -15.612373 -4.976671 1.3200282 14.559372 5.6948586 -2.4115727 9.081252 7.1703134 25.60796 -10.457895 5.532932 12.348373 10.117586 -2.2068744 3.7292526 -0.40077177 1.9369279 0.8635618 9.496504 16.946741 11.601964 10.79531 -10.597267 -2.2406936 -16.22306 8.952255 2.1194963 7.0626364 7.036234 17.996338 -10.244196 10.9316635 -15.770399 -3.602013 4.373437 -4.1269073 -3.7634406 8.858959 12.63408 20.194948 22.767094 9.8399 -17.194578 -0.94293576 7.5229144 -27.455387 13.945228 22.659307 2.5332901 11.440881 23.406769 -12.352697 -8.241459 9.668152 14.181033 -6.5369153 8.596066 5.245121 28.443768 -3.5387242 -14.809147 2.1587853 2.382515 11.107092 23.470524 -30.605251 -10.495362 22.06661 -16.38058 3.2730799 7.2824645 -0.36723995 -13.872186 7.151681 -11.064871 7.454369 12.865611 21.20807 29.70667 -1.1624935 -19.43256 3.3452194 -12.768784 -15.850979 15.760421 3.8883088 13.532258 17.194561 -8.570939 15.746046 7.6208997 19.059635 -2.829954 0.2328375 -6.4416986 -1.4963104 29.20611 13.268673 -27.64018 -29.853949 1.7682757 2.3981006 -10.322489 4.8518314 15.34783 9.456395 -2.8508418 0.92042124 12.431941 19.847546 5.469524 25.411293 -7.4559293 -1.6379251 -1.101711 3.34905 0.76805437 14.98636 10.813648 2.3507488 -13.266097 -1.7547226 7.7491646 7.427341 4.530004 -17.012089 0.7317256 1.3604293 0.15960024 1.058068 -6.5263033 -2.6742926 10.722838 -17.357328 -0.5840045 0.052595153 -16.34029 -2.6916595 17.55492 -8.581351 -7.156799 11.565338 -9.37665 9.875905 -36.587055 4.063313 -10.538332 1.1295941 -15.244078 17.376638 -1.4436045 3.3357205 -12.872251 -8.242486 2.4433935 -0.5186548 21.864584 2.564599 -9.302695 3.2872925 -1.6250219 -7.7492275 7.765631 -5.503936 9.745747 8.233003 4.901515 -6.804409 -8.688086 15.843649 12.773615 -1.504977 -2.1067607 6.2837796 2.6572745 -7.4530854 12.072173 -15.420216 -14.414045 -7.749183 3.6074784 -12.087568 -1.1075888 -8.575581 11.517282 -0.37805015 1.7079554 -13.338755 17.305445 -7.5096316 -10.05533 -8.8102 0.4766076 4.199676 3.2949631 22.888924 -9.639745 -9.558435 14.853944 -8.196519 -10.614282 -2.300839 -5.129517 -4.306708 20.22469 7.8529634 2.09037 0.40653723 14.443288 11.916288 17.627907 4.6084766 13.868811 -2.1960468 6.182199 -17.28926 10.614469 -0.7287843 10.018348 11.260116	N-(tetracosanoyl)-4-hydroxyeicosasphinganine is a ceramide that is the N-tetracosanoyl derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-(very-long-chain fatty acyl)-sphingoid base.
46173837	4.5393558 2.9814136 -2.5402598 -4.945914 -5.8736086 -2.7610254 -5.84019 0.10140866 1.0657451 8.600961 6.4819207 -6.8501005 0.047545996 11.637549 3.33208 0.09510267 8.540758 -3.1040058 -9.305824 2.8380327 -3.9165666 -9.495537 -9.557137 -2.6130533 -7.4161696 1.6961846 1.8269904 15.897354 -1.2104741 -7.146453 2.430144 0.7876793 -2.743782 5.691503 11.370255 0.92080235 -1.6943563 5.5308948 -6.2091966 -0.95783395 -3.1190462 2.670665 11.024185 -3.4200456 -1.8900794 -2.1979463 1.8573993 -1.2528914 -0.83583015 6.6517043 6.691906 -6.2149906 4.873197 -0.025736183 2.9158788 5.089466 -0.53550315 5.359535 -1.1451832 -1.7191572 6.319895 -7.00224 -2.4014502 13.442968 -4.389541 -1.7323346 2.7528944 2.4491227 2.0489552 -3.1193175 -2.3772826 3.0786822 -8.007486 -1.043179 3.1597614 -2.6929088 -2.5822809 7.9719353 4.72951 3.353843 -4.6949754 -0.24670506 -0.17222369 8.66161 2.6541533 -6.552777 4.745105 -5.5014153 11.925458 -4.4236255 2.0930643 -0.18787682 -0.13715203 1.5195185 -2.3474605 5.4611316 -0.073593765 2.202253 -3.4158149 -1.9535203 2.7372696 -8.692906 -8.101447 0.35481086 3.8622975 4.508997 -5.8017263 -6.5703683 -3.126729 6.855897 -6.9725037 2.4796135 -0.19100598 -1.6677306 6.091961 -6.3878098 0.17575866 1.1737869 5.6000004 9.180739 3.61522 3.8765154 0.56007594 0.5773326 6.098786 -13.181405 9.191963 5.154279 -3.9780993 8.19805 5.078854 1.2451973 -12.048492 3.0840282 8.904264 1.9104235 3.3627217 4.815202 12.35326 8.100328 -6.9891577 -0.32589382 -1.4786193 4.2269034 1.5792783 -11.226559 -5.632359 3.8589954 -7.4314804 0.60967076 -6.5738354 -2.1672134 -9.432924 4.3594594 6.165329 -2.5654955 5.000878 6.5970135 7.3521776 -4.553821 -7.70757 1.8390121 -5.6331186 -5.9872546 -8.445696 -0.72349817 6.0497293 4.641427 -6.768773 -2.2632155 0.7328856 7.4181423 0.4554562 2.2934122 -4.859707 -3.312295 2.460359 10.162137 -3.3851552 -0.74875283 -2.6033914 5.064994 -7.3034925 -0.47901425 5.241545 0.13216127 -4.2517977 1.3077407 1.9749584 2.8120375 5.228716 7.853892 3.522129 -5.732158 3.6981106 0.774533 6.198367 -0.31494254 3.5657587 5.321814 3.2910707 1.3829831 4.9699264 7.3210335 3.1612372 2.6683972 4.2910743 -2.2745585 2.7301836 5.149116 -0.45142508 -1.3950335 -5.153628 -7.5912747 1.8885416 1.9180411 2.3021462 -1.5763539 0.8765775 0.15449432 3.4697204 -2.638774 -4.743499 0.79103196 -3.152749 -4.67339 -3.708064 1.2254469 -0.36437812 6.5769796 0.32676017 0.7188152 3.1101725 -4.377985 3.4818494 2.4473226 2.2687106 -1.17141 -2.0648365 -9.957568 -4.729196 1.0949956 -2.4330256 1.0127919 -5.179378 -0.18739966 -1.7569829 4.5152955 -3.73109 -3.8618648 2.1802073 1.8552289 -1.0600791 3.9520142 0.5311812 4.8158174 5.062419 -4.047263 1.2112803 1.5722988 -6.9440184 -0.030382782 -6.090663 -1.0597732 -5.1452184 -0.67661035 2.9113922 -0.7736695 4.085949 -1.3001994 -1.4253654 -3.9949336 -4.5360622 7.579061 5.246737 -3.338982 -0.69080114 1.925811 -0.13613448 -5.34158 -12.07975 -0.45436096 -2.5918965 1.4622619 2.3680863 -6.7357683 -9.520045 -0.4426823 9.568826 5.9189844 3.7688446 -0.34386557 11.830798 0.3801083 -5.3590636 -12.455565 1.9210322 -1.6447308 0.6496609 5.8481007	Ophiobolin F is a sesterterpenoid that is (7Z)-ophiobola-7,19-diene carrying a hydroxy substituent at position 3. It has a role as a fungal metabolite. It is a sesterterpenoid, a carbotricyclic compound and a tertiary alcohol.
11488320	0.23535374 8.616191 -2.7073073 -6.5003405 3.3304772 -7.7785454 -12.893555 4.391783 -2.3517175 2.9030635 10.106053 -8.5236 -1.2392365 11.386358 4.9331074 -1.29285 7.3265 -0.798933 -14.647475 10.521865 -9.855904 -3.9724038 -5.157403 -10.119598 -3.567061 0.100771934 1.133496 12.437689 -1.2408792 -5.5854125 1.8419868 0.4432446 5.0304904 8.559681 2.8875809 5.6660886 4.3418674 7.321555 1.280612 -3.0301652 -5.886509 1.56304 1.7596567 -5.0229197 -0.32442203 -4.990696 9.305744 -8.571942 0.20036379 5.7489805 8.394567 -0.102505445 7.3579254 4.0013356 0.075138 2.077244 -1.3529148 -2.4905808 -7.9816737 -3.3452244 2.1002312 -0.6553544 -0.5785206 5.691942 -2.7540107 0.6795207 0.1985726 1.1399845 0.055455036 5.144578 -0.62603515 2.0102723 -3.920819 0.13529047 -4.094431 -1.1734742 -4.1685147 11.670121 12.2163315 10.872096 -1.109523 -7.3699913 0.3771937 3.9907064 2.195934 -5.3159323 0.062116202 -1.8525177 15.239663 -5.2223697 -5.005349 -8.4471 -0.60177803 2.8757014 0.19446872 4.857248 -0.8163883 -1.5144644 -6.8372116 2.7908545 0.8594261 -8.030499 -9.429906 -3.4964528 3.3591583 2.07209 -0.9034414 -7.354593 -0.052276455 6.9826565 -6.9602895 -2.561222 -5.0282497 -2.5116751 10.340417 -8.320043 1.5900829 4.9963803 3.4096627 8.455722 6.889897 -4.424797 -8.850639 -1.0191797 12.235188 -10.335386 14.415322 6.8499327 -2.5792656 5.4715304 6.8574653 -0.0028367117 -15.5229025 9.926522 13.020468 4.881202 -1.368051 -5.794859 7.283398 9.06609 -2.8490894 -2.4271183 0.60471267 6.579432 9.565642 -11.92922 -5.499461 7.712479 -10.647923 2.5822725 8.773801 -3.8582723 -12.366611 2.6952457 -1.7313433 -0.60680574 8.837576 2.8126078 4.88958 -9.480878 -6.1750712 -3.095472 -11.731334 -4.288399 4.4021683 -8.404375 15.595622 6.114164 -4.508006 -3.5464985 -2.1965868 -4.073021 12.267221 -4.4715295 6.361297 -4.54076 3.7714605 1.2007997 -7.172282 0.9771148 8.315425 1.895876 -3.5485847 -1.4984457 9.561567 -0.19326904 -7.092485 4.2173305 -1.595405 1.9737632 13.933514 -2.3661823 0.23323414 -4.343649 -6.071388 -2.8567522 0.8104987 -3.87465 0.33001307 -0.962233 6.377606 -7.8531837 5.209737 4.6804895 -0.124342576 4.5102663 -1.1742944 -1.1171857 6.782401 6.430543 -3.338788 8.110555 3.651193 4.8016706 8.562291 4.1625404 -2.3622057 0.808411 -5.566143 -0.79885864 8.502379 -13.151282 -10.238216 -4.1731315 -7.6466665 -2.415737 8.903319 -5.7796926 2.436506 -3.2072139 -0.77074915 9.559778 2.0594056 -5.5116534 -0.33117718 4.4230413 -0.27471733 2.4184024 1.5112687 0.25430977 2.3231149 -7.836897 -4.5526357 1.0749881 -1.4482746 -1.900619 5.7555823 1.4751116 -7.2926626 0.5903001 4.5310936 7.115247 11.489191 -2.364579 -9.039237 0.74881613 6.2376294 -8.6694765 2.4171174 -9.52044 -4.1310387 -3.9259124 -5.8707066 7.0690513 -8.87995 -1.9857693 -5.2034125 1.419476 3.0914183 5.480711 2.5889452 -1.5424713 3.578883 9.975999 18.372719 -9.515756 1.7636056 2.7227645 -1.3041306 -1.4649625 -11.976707 -7.543391 -6.2223516 7.1001544 5.8850913 -5.168435 4.11399 -3.2123325 4.9145665 -5.5332594 4.9005957 0.86410743 11.537826 -6.248595 3.8186183 -9.260249 0.84056854 3.5245504 0.4048592 6.1981163	Sapitinib is a member of the class of quinazolines that is 4-amino-7-methoxyquinazoline in which the amino group has been substituted by a 3-chloro-2-fluorophenyl group and in which position 6 of the quinoline ring has been substituted by a {1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy group. Sapitinib is a dual tyrosine kinase inhibitor (TKI) of epithelial growth factor receptors (EGFR) HER2 and HER3. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a member of piperidines, a member of monofluorobenzenes, a member of monochlorobenzenes, an aromatic ether, a secondary amino compound and a tertiary amino compound.
114926	0.25396556 4.787596 -1.1660502 -2.1301756 2.2305274 -4.9911895 -4.701931 3.944501 0.14899716 3.8883233 4.350229 -4.4014063 0.17151439 3.1760194 2.9872513 -0.23000532 1.8981206 -1.0194651 -8.528226 1.1112261 -3.239777 -2.8601363 -4.2587156 -1.2497956 -2.0418632 -0.7572458 -1.0008765 2.9419756 0.29700387 -4.33691 1.6186074 0.8117653 1.6376084 2.773461 4.84393 3.4163778 0.2890355 2.5698328 2.7796934 -1.4853252 -1.8628092 -0.5895186 -1.3770612 -2.0672052 -2.3740077 -0.084964514 1.9495175 -0.5694606 0.5751569 2.5558217 2.69598 -0.5940633 2.420078 1.5797315 0.28721032 -0.5301589 0.23795283 -1.7808275 -2.0730543 -3.629401 -0.22065884 0.7999396 2.2612088 0.29837468 -3.3572755 1.5429673 0.5391396 1.9080801 -1.1082115 2.5413432 1.1420805 -0.012026042 -4.244446 -0.65373933 -2.1009912 1.7229879 -2.6693366 2.8975153 3.218428 4.308373 -1.1482508 -2.0456352 1.173126 3.642479 -0.28008348 0.23422901 1.0037311 -0.7445323 2.26512 -2.8038962 -2.3417678 -1.95678 0.1409486 -0.0013221204 -1.1759983 0.08330232 1.1136727 -1.6000862 -1.2828938 -0.51000494 1.3404218 -1.430797 -2.7127392 0.13462022 1.1865313 -1.1411369 2.2404027 -0.9923997 1.9284854 0.5872832 -4.644693 -0.7117934 -2.5705965 -2.7966883 4.5014615 -1.5715675 1.6399882 2.3102152 3.6321638 3.2810006 3.660672 -1.9880466 -4.913436 0.04145226 4.3582225 -2.214141 7.7928886 1.213968 -2.405064 2.2922335 2.2541842 1.6842514 -4.1294856 4.626456 5.2748227 0.1635242 -0.7380777 -2.5672843 4.7563863 4.5421224 2.4944596 -2.746887 0.8724599 3.9583166 3.5882003 -2.5962622 -2.26631 5.510304 -6.963581 -0.83202183 4.823969 -0.7170928 -6.6130805 0.0021491349 -1.5017351 -0.5229276 4.6619396 1.3385916 2.457052 -3.5962949 -0.46136427 -0.58910275 -4.281866 -2.1671743 2.7968197 -3.5785608 6.3127656 3.0892956 0.0903732 -2.1388755 -0.15553027 -1.285778 4.6405144 -3.071581 2.4311972 -1.0042044 1.3382753 -1.6847738 1.2881432 0.020471662 0.52345175 -2.1352973 1.0654832 -2.650921 4.688184 -0.37706342 -1.8737743 -0.3415479 -0.05152764 -2.0098116 7.1948924 -0.13792263 -0.48885864 -0.5099279 -3.1345294 -0.13687906 -1.5717936 -2.8022878 0.26069087 -2.0180922 1.2039027 -3.4990895 3.3937914 2.897753 0.4365514 1.1840308 0.9966524 -2.8505802 4.8194537 1.8127593 -1.2019694 5.0864115 2.4121354 4.5463266 1.1655967 2.6656964 2.2994874 3.9162526 -0.9258729 -1.7463529 0.69752884 -6.8865786 -3.6133685 1.1852707 -3.0831661 -1.3618616 2.0951602 -3.9526389 0.4081205 -2.953237 -1.4075927 3.9643846 -1.0831394 -0.57975733 -0.5057992 1.1206553 1.8386487 -1.916882 1.1641208 -0.9811797 1.2780213 -3.0919266 -1.5853864 0.24378443 1.2826064 0.061932743 0.26866597 -1.1270043 0.1908244 0.38870513 1.861723 1.9469157 3.342493 0.7492924 -0.4367712 1.5687168 1.6845806 -5.5613985 0.72101223 -2.4929895 -1.9659206 -1.9300792 -0.9342349 1.627886 -1.4785252 -0.05997753 0.9822259 3.1272438 -0.033262163 2.3632348 0.20302594 2.0342813 2.1242602 1.0938836 4.578435 -2.6044858 3.3394713 0.84625274 -0.18214548 1.0385522 -1.6491915 -1.5100784 0.05025413 1.5919129 1.1817136 -4.0171833 0.8624056 -0.72191614 0.12790166 -3.0278103 2.6194265 -1.0823914 1.8121978 -1.6035722 -0.95351964 -3.62767 0.09328394 2.5365877 -1.51052 -0.53290594	4,6-diamino-5-formamidopyrimidine is a member of the class of aminopyrimidines that is 4,6-diaminopyrimidine bearing an additional formamido substituent at position 5. A DNA lesion formed when DNA exposed to ionising radiation. It is an aminopyrimidine and a formamidopyrimidine.
126843464	3.60392 7.605452 0.3929807 -2.4637907 -2.408472 -15.254864 -3.5407178 0.16843493 5.769278 6.1746955 4.7405787 -6.5596185 -4.9843864 11.705884 4.467552 0.35804906 8.586363 -3.8209386 -16.501602 10.11857 -8.009769 -11.812079 -9.041317 -5.967917 -7.539792 3.7264647 1.4231427 12.543455 0.8124628 -4.6373544 1.0307548 -0.19899675 2.9502802 8.475197 13.719059 -0.5933739 -1.2507112 6.9112406 -1.0483477 0.055734634 -11.000613 3.712791 5.749818 -1.5890127 0.22524968 -2.590055 4.0270853 -0.5118168 -2.7648015 13.429679 7.8486695 -4.7140636 7.5418983 0.1151703 8.234589 5.035202 -4.296623 6.231645 -4.1574306 0.97862244 3.101204 -5.4923186 -3.2629702 7.8114696 -4.703243 -1.9336877 2.7353802 5.2027807 0.19830768 -5.6655993 -1.1916097 5.7244415 -6.1095505 0.959772 1.9658637 -8.344846 -12.872648 12.365629 4.841459 6.030997 -4.8370585 -7.43993 -3.2162416 4.995025 3.4345462 -6.356206 5.7375503 -1.8666247 11.545077 -4.807919 2.1108081 -4.5042663 -4.514394 3.0660248 -2.764518 0.5089631 3.170724 1.7692618 -4.1645093 -4.2989717 4.9856343 -9.224672 -12.911125 -0.7199445 10.804836 4.624706 -5.8971505 -6.924438 -2.4181583 5.5868998 -8.829074 2.0469117 6.197373 -1.6092256 14.058135 -10.433733 0.19044733 1.9834582 8.805455 8.81651 6.95565 1.8499684 -8.536027 -5.2449894 9.972358 -16.600397 13.528607 8.058306 -9.407506 7.6237884 1.9645352 2.9779868 -13.381602 7.401881 17.08821 6.696511 6.1125007 -1.1877491 10.8647995 11.8885565 -7.346078 -0.33625245 2.5536892 5.4844766 12.351441 -6.4082413 -6.997303 9.211561 -9.415037 2.9242618 5.1616125 0.26078734 -10.410231 1.0382742 1.768072 2.1532235 13.795549 4.5182333 9.880164 -7.531128 -13.79834 1.5306711 -7.5864677 -2.790647 -2.50884 -4.5956244 20.3905 5.9440675 -8.589561 -3.697691 1.7970852 5.95937 6.2227426 -0.20485802 -1.7689325 -1.621864 4.9508243 9.723205 -3.0690203 3.6505008 -2.5440319 3.5512576 -12.1053295 -1.1941462 4.167375 -4.120659 -0.92631674 -4.8888516 0.76775396 1.7913567 9.5255995 5.0237126 4.004229 0.49300838 -2.191438 4.2182584 6.1005454 0.10401447 0.80061924 2.203017 4.399043 -2.9609036 6.761517 10.423477 5.5223136 3.1673033 0.5571832 0.5838033 2.4870694 8.458002 0.4656266 0.61071545 -6.4763 -4.133476 1.6749166 6.0053825 -0.94189936 -2.3756175 0.18168767 -3.2143893 3.1622093 -8.827122 -4.822011 3.3397048 -2.8224523 -9.410925 -3.4620395 -0.31962866 2.1299107 1.6444845 1.9047811 4.171195 5.1656456 0.7321187 -1.6475266 3.2946377 6.06644 0.9478132 -4.967663 -6.7871194 -4.854365 -5.188444 -5.7311087 1.9978573 0.8044996 -1.3683712 2.2929983 1.0798936 -2.8366954 -4.6762967 3.8067775 5.185151 -3.9442458 5.019662 2.2862494 8.662211 4.740755 -11.964168 -1.6229765 1.2252139 -7.4255323 -1.9672797 -2.4877243 0.86983025 -7.367374 -4.8096876 2.7810636 0.4643422 7.8869987 1.6697338 -0.35041785 -0.77068084 -0.17389509 8.619803 14.450875 2.9917347 1.2623205 -3.0161123 0.007351786 -1.3275603 -6.6214385 -8.573371 -0.6026292 2.0689292 5.371268 -10.818708 -7.4409337 -4.586909 12.355585 4.0118837 2.6025782 -4.1062484 16.196222 -0.6636721 0.055657074 -13.839592 0.84374297 -5.864417 5.8217945 6.0081415	17-epiestriol 17-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 17-epiestriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic acid anion. It is a conjugate base of a 17-epiestriol 17-O-(beta-D-glucuronide).
91847553	-2.9532306 12.824915 7.7056723 -0.077814355 1.3148804 -32.956497 3.1977718 -1.0378191 20.395615 6.4080744 -2.060648 -9.226906 -16.608387 13.703594 8.677607 -4.6121073 8.789902 -13.16673 -39.85211 18.600468 -8.945193 -22.583792 -17.574253 -7.9368277 -15.516135 4.2845516 2.85746 9.212511 2.8561313 -8.101251 3.4381232 -2.0514936 5.2816577 13.901288 28.704374 -1.335006 -8.477732 15.830916 3.4060657 -0.5003522 -19.464548 4.7942386 -3.7026494 2.2609408 -4.292441 1.2680078 -1.6367114 11.618867 -1.5263753 33.876316 10.633703 -4.9089117 15.782377 0.8107624 23.59048 0.8547554 -6.9118633 14.731759 -6.2765727 -3.309583 6.0612283 -12.41346 0.37545726 8.990693 -8.6274 -1.7989402 5.4701195 7.410328 -2.7255683 -13.478139 1.0775297 7.813518 -12.908195 7.748234 1.4945023 -10.764748 -25.415743 19.279572 -2.715137 3.0571983 -11.848807 -11.496436 -7.9159884 3.7347426 7.619785 -1.8535135 15.786264 4.4218307 11.525041 -6.152823 -0.72699094 -1.8719753 -1.2946856 2.9150052 -1.336434 -9.361724 13.024198 6.1188827 0.049436986 -5.757822 14.708302 -0.8598901 -22.019598 -0.26446068 15.926315 7.793752 0.096215785 4.6103115 3.3390965 5.423632 -10.873136 10.86432 9.082272 -4.570555 23.841167 -15.662413 -7.99163 7.004739 17.035807 12.874716 16.178806 5.3934555 -20.285936 -5.726051 8.693701 -31.388212 23.912643 12.150273 -20.479836 12.092566 -0.9688288 5.7257137 -17.210848 24.46628 34.978848 8.226694 9.964873 -5.4195943 22.412794 21.522411 -14.606801 0.8826362 7.75216 5.884947 35.686398 -9.690499 -13.555618 24.937141 -20.49965 4.6024237 16.171013 6.652621 -15.024206 5.1233716 -0.99641466 11.102664 29.755754 15.903542 30.62675 -6.7613645 -27.957138 2.224455 -12.817649 -0.67912084 9.373082 -3.7660222 46.522453 10.704344 -15.379514 -0.62459683 12.469878 17.683905 13.0342245 -5.2583923 -5.1179867 2.6165621 18.70072 18.064562 -3.9357371 -1.2459052 -18.406136 3.9581413 -15.898883 -0.5392798 1.7786124 -6.9686713 7.305754 -14.572891 5.1446257 -2.51695 10.00444 8.729272 2.9579327 11.7399645 0.858071 13.237676 2.241787 1.5262411 2.887223 3.4446878 3.3055415 -1.4865925 9.11492 20.938549 9.643395 -1.6904615 -5.5586653 0.96364933 -0.49356192 13.98779 3.7842927 -3.450526 -13.688565 -6.745459 -9.260906 12.679596 -2.9914997 1.334461 8.055071 -11.876142 -4.5766854 -4.3010306 0.79615384 15.649621 -5.801344 -17.049204 -15.667813 3.5241406 9.086021 6.0385585 1.3646519 4.1056604 6.094037 4.363431 -4.9989223 1.218376 19.175863 -0.95399696 -21.941767 -9.612536 -7.0578084 -4.1375575 -1.8006891 -2.140705 14.375237 4.960298 1.883884 -11.522268 -3.614834 -3.3691823 5.003095 5.1831913 -11.665531 8.9950285 12.766243 14.307691 -0.73162735 -24.485895 -11.813804 6.5848784 -13.009221 -10.223434 5.2553115 -0.6763713 3.159821 -7.4093366 12.271295 7.381471 14.716239 -2.0117643 1.7520553 1.8333508 0.4583402 0.535655 25.480259 24.43729 -1.2333455 -11.379482 11.2668 9.939504 2.8483264 -6.273565 2.2248704 -0.6814233 16.214691 -14.380733 -10.248851 -7.7569995 19.86977 6.382077 5.28846 -8.240838 28.012623 -1.452858 7.5964446 -22.294195 -2.9308348 -6.5881705 13.141099 5.9451194	Alpha-D-Galp-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a linear tetrasaccharide comprising three successive D-galactosyl residues and a D-glucosyl residue at the reducing end joined by sequential alpha-(1->3)-, alpha-(1->4)- and beta-(1->4)-linkages.
135563700	-10.113768 57.452328 25.40627 -30.406517 -11.145846 -115.35646 -0.31955203 7.3987145 37.72958 31.33515 25.204636 -40.035233 -41.04458 16.304089 18.565552 -13.995319 30.013536 -30.596539 -139.97891 63.96386 -46.401917 -99.89258 -63.085236 -56.892002 -45.66446 31.27474 29.906061 56.94427 -7.285239 -52.245644 20.239603 -38.17999 3.8021824 64.6813 96.16955 24.748627 -36.17353 82.19614 -2.959424 18.818075 -60.51173 10.080236 2.4952924 -4.9574666 -41.75625 -0.48814178 -10.662801 48.862694 -24.677109 116.353935 61.99062 -5.26764 63.24353 29.294867 79.38096 -3.9753628 -5.811929 66.121414 -16.743002 -24.891903 30.16511 -65.15835 19.576689 71.9756 -28.4128 -3.7970667 40.170757 13.2518425 7.2949967 -37.97313 4.522115 25.812862 -74.03373 24.916237 -8.511456 -24.856136 -87.421616 66.42615 8.217776 26.528578 -71.79626 -46.35156 -22.860508 36.283184 41.344936 -28.544106 48.09691 25.799376 77.71255 -21.121418 1.6256597 5.886754 7.571203 25.07093 -9.643075 -0.77629673 45.00319 9.669115 -6.679786 -7.2864866 66.939095 -0.52391577 -83.95764 -19.502605 27.783495 20.481754 -22.705233 15.7407675 10.936978 54.933033 -49.822014 25.807898 -10.516008 -12.88828 82.59746 -50.677273 -34.565044 44.693935 65.77882 63.097546 60.69938 29.826517 -72.31259 -18.5334 55.200127 -121.87631 95.934654 80.67821 -61.432205 57.275646 24.279947 22.779423 -91.964584 94.999756 127.76576 3.0891278 21.54434 -11.596121 131.49489 66.91658 -51.505077 -4.7990746 18.248236 44.708153 132.68346 -94.51593 -47.99264 106.73058 -74.48359 9.887431 32.93393 28.937176 -75.37193 30.709139 5.1276574 32.548523 108.98478 80.963936 131.85309 -29.746172 -116.84318 0.3700452 -59.828426 -21.71096 39.691692 -14.987604 153.86316 51.973724 -73.9211 19.918169 43.14548 75.68732 46.385284 -16.38316 -29.05268 2.821019 122.53424 96.43805 -50.452007 -46.576637 -46.634533 4.868652 -70.856895 21.65997 28.42261 3.8726892 2.9464371 -29.179373 39.94129 20.056099 50.39471 59.06197 15.138899 18.378054 10.05375 43.04162 31.639713 22.860567 28.202465 9.66414 -10.563973 0.2575447 39.116226 75.21982 35.67446 -22.142586 2.1551561 -4.524414 5.3960066 39.123554 15.947472 -14.292822 -24.802666 -33.358913 -13.198901 43.05916 -32.074574 -11.506635 51.84163 -29.486364 -10.400102 21.371737 -21.96346 67.72777 -76.576645 -36.168026 -59.414597 36.217495 -5.248399 55.299507 4.33096 20.985115 -4.8769913 -10.377915 6.5743256 -1.7042962 68.68496 1.6849875 -91.69279 -46.708504 -6.048594 -5.7829094 3.903876 -23.276773 56.140305 10.089267 0.9444305 -36.967964 -30.018831 12.916892 44.985966 19.595184 -29.59754 39.076443 28.981781 23.927185 24.241766 -80.156296 -40.35792 10.343172 -25.315315 -51.832012 10.470411 -14.462165 22.577671 -18.721582 43.87336 19.16598 76.442635 -34.732483 0.24846226 1.0162421 -3.089714 14.044766 86.06789 96.658264 -23.196695 -40.286976 44.222557 25.23117 -15.812064 0.41556606 11.189613 5.4171247 75.11949 -34.514324 -32.19844 -11.156608 78.08137 22.92976 59.378376 -41.55276 114.637886 -23.471405 19.43132 -106.86932 -10.893697 -21.048946 58.97855 37.710552	GD1a-GD1a dimer is a ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.
91866113	85.59609 211.47054 -23.93063 4.0768776 63.383747 -210.44717 -67.2628 140.19978 127.02949 87.708626 128.70366 -172.67207 -7.9862113 225.06615 40.829983 -26.593018 72.75178 -4.6187615 -321.04968 171.18541 -111.335396 -103.49245 -194.13525 -69.385544 -135.05527 0.81762964 -34.774662 139.52669 -13.347371 -130.18393 21.632198 49.110397 29.604988 95.34531 185.30708 2.7134542 28.746641 111.82808 9.038846 -106.07243 -65.54175 83.2806 -24.707293 -41.831074 -120.4514 -16.347334 51.60203 3.5563354 11.354985 47.53978 151.68784 -85.16603 57.508118 82.23147 103.43632 -82.25002 -39.006214 -65.127365 -115.14959 -58.141193 31.46519 -37.448727 60.50612 135.51555 -77.31096 -14.259206 -8.488095 63.04033 40.418186 5.924412 -0.31256425 13.9514675 -159.54677 54.41692 -14.170465 35.54278 -174.45839 136.25775 77.86678 77.180855 -45.374382 -108.12033 54.757736 83.300026 -65.964584 -19.559397 153.68033 42.177498 127.28721 -140.26096 -38.31223 -34.504642 41.390484 7.3817873 -73.5864 2.9960842 111.71554 -60.802605 27.613611 -33.58995 18.617903 10.879045 -163.39493 -4.4121327 89.54212 -5.823481 87.19899 -71.56828 7.7467427 180.8624 -126.92094 -24.162983 -40.98762 -37.379654 175.36444 -43.437954 0.82583326 0.25733486 149.60143 87.75867 149.12366 -30.59242 -268.24765 -30.596691 153.88768 -175.75606 271.09955 86.562744 -25.576612 172.3144 79.803375 30.591557 -192.9153 181.78438 278.89667 7.485608 119.45507 11.330451 143.60791 195.71297 39.24288 -34.16083 43.39608 88.718575 239.65715 -30.407503 -61.60677 240.86586 -177.2149 37.00533 161.24556 26.266184 -264.01364 -31.759136 -48.20928 67.204796 188.57414 158.27953 146.37914 -109.90798 -102.80387 -62.73271 -274.0039 -25.08508 33.946644 -130.97163 326.17957 96.90804 -99.858 -44.07046 69.663734 -24.042469 147.91353 -75.39329 37.81589 -29.707972 151.9407 33.19206 82.66818 106.96878 -30.388035 22.5666 1.4492168 -50.771744 137.63028 -49.371746 -1.0308297 -68.44402 19.991056 -90.74038 165.6276 5.6337376 -12.009672 -31.09141 -60.920216 89.24396 -29.07013 -76.35197 -44.480164 10.299953 13.657649 -97.19662 92.91294 106.65867 117.54339 59.000313 34.387268 -113.49853 95.46954 109.0266 52.29098 61.364124 -18.380568 128.17058 -17.85028 133.38771 41.588505 108.24554 14.875496 -80.092865 -39.394447 -251.79172 -63.557568 32.02801 -115.51986 -125.04944 -53.31226 -88.8003 72.19261 -86.11166 33.795704 100.12978 3.5558968 15.652799 -57.069088 28.871248 130.83023 -14.947798 -12.997202 -55.770622 50.832504 -125.15471 -60.83277 -17.50396 48.825783 -36.012222 37.19439 -86.94846 -14.650351 -26.312288 73.93284 78.12555 76.79422 -11.209258 15.561903 136.65549 -24.367455 -220.93587 -65.66023 -21.558784 -58.12251 -34.833015 -67.66745 43.444923 -2.8956883 -52.78248 27.39994 23.777569 3.0515752 17.022348 32.943363 75.74679 89.310875 -66.121826 212.75359 25.030382 89.14339 -117.20345 7.244855 17.97466 68.01182 -149.57028 -69.78742 14.092801 48.359623 -148.28055 -11.179601 -94.006325 28.910118 -69.13083 -6.7775393 -73.58712 178.25923 -61.554043 22.399132 -118.671684 -58.79299 32.07887 -2.1209702 43.25974	5'-CsGsGsCsTsCsCsAsTsGsTsAsCsAsGsCsAsTsGsCsG-3' is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, seven deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence C-G-G-C-T-C-C-A-T-G-T-A-C-A-G-C-A-T-G-C-G. It has a role as an antigen and an antisense oligonucleotide.
449244	0.712874 8.282791 0.5077871 -4.892557 2.3162236 -9.2839985 -2.998928 6.5070996 -2.2028065 3.5107763 7.082231 -6.7756476 1.8619673 0.63814497 0.61416364 -3.6399646 -0.27265438 0.71806526 -9.200309 6.2063746 -7.75288 -7.0954566 -3.4562364 -8.75379 -3.7359889 2.0353644 1.4702481 5.528682 -4.50712 -5.9973583 -2.962504 -2.5264397 3.0281906 4.470276 1.639261 6.0640745 0.6153334 8.02349 0.60932726 5.490499 -4.815291 -0.029163983 -0.5527631 -1.6563573 -6.182937 0.8346322 5.330054 -1.6681294 -3.866581 1.7234111 8.815189 0.5827556 3.5488179 5.2211905 3.5310116 -3.2147071 0.9582287 -2.4161272 -4.826766 -1.538454 0.5956296 -2.0684433 2.7849538 2.8621824 -0.5228849 3.491788 2.1678689 0.9909325 1.7172784 1.5399492 1.4022422 1.5487382 -3.7122679 4.1745043 -2.4766932 -3.2021964 -4.7758613 2.8509426 4.9804688 2.689525 -2.066991 -7.804144 -2.3376322 0.71074224 1.0269058 -4.1504865 0.3194512 3.2824705 6.170435 -0.31995904 -0.9161268 -1.1219878 1.526534 3.6833892 -0.7435322 0.6549219 5.066804 -4.366323 -2.1135252 0.92697185 0.7445711 2.6047828 -5.616959 -2.8502061 -2.5058668 -0.75145316 -0.49497217 -4.8779445 3.258775 5.4383235 -7.2980313 -2.6980991 -4.2538075 0.23709455 2.9651842 -2.1160393 -0.6456501 0.64295244 0.7299504 5.125074 4.941237 -0.40139952 -8.320448 -4.791861 5.810222 -6.566328 7.595468 7.738869 -0.6520342 3.7259784 4.3372498 -1.6580223 -5.6083217 4.0685673 4.944856 1.6340519 1.442089 -4.473366 9.819836 2.3635383 0.8807335 -0.1536409 0.32315224 6.2041583 11.408695 -8.730683 -1.174862 8.586909 -5.255825 1.9797639 7.363849 -2.626607 -8.191312 -1.0588387 -0.72244465 2.633061 7.579494 4.937427 5.5635824 -2.906649 -7.42005 0.689384 -6.816921 -2.6154776 4.3907847 -5.3116293 10.702639 5.3610487 -7.9777875 -2.2821763 2.550453 2.892642 5.723885 -2.4158943 2.9708717 -3.009342 12.291784 4.078034 -5.9601 -2.5161536 4.769172 -0.8639683 -6.8157325 0.02858787 4.6717362 3.44888 -4.930059 1.3143941 0.35091296 1.2427418 7.8039947 5.385309 0.32335728 -3.7645152 -7.2894926 0.2211368 4.359703 1.9257829 -1.1366167 -1.855336 -7.2605243 -6.4784656 4.4587507 5.6324544 0.80411965 -0.8793802 1.7749683 0.99502504 5.5417447 6.5107756 -2.1608992 4.1717296 0.48253328 0.33926725 3.4805574 -0.29732022 -5.960644 0.3616124 4.094302 -1.7109325 -0.08822956 -1.07303 -6.3766985 0.9142462 -6.7280746 -0.6709861 5.3823857 -0.2842402 -1.8206166 -2.1971529 0.22646984 6.8627334 -2.8864906 -2.652746 -0.46205816 1.0473944 0.7897245 0.6955575 -0.31256577 0.7385014 3.1359222 -2.8389213 -2.1224532 -0.15794379 2.8110852 -3.9881957 3.085616 -0.8188726 -4.5446444 3.599931 3.7000196 4.6062365 3.6730049 -1.43501 -5.015654 -1.7296085 5.4319715 -6.839862 -0.23110908 -5.4604125 1.5589625 -5.8221636 -1.5459394 0.98686266 -1.1967107 -1.6992071 0.57750887 1.1279911 3.8955183 -0.47785673 0.08319014 2.2534277 6.3956804 5.019164 10.262575 -0.449631 1.8101708 -1.4567513 1.0822067 -0.5177729 -5.462035 -5.2105956 -4.2291775 1.6517419 5.817279 -2.5405273 3.1972003 -1.2523174 4.142227 -1.1661613 8.523176 -0.28000852 5.9033513 -3.135351 3.8789303 -4.0743237 0.30150297 0.8255004 5.362091 4.742176	N-(p-nitrophenylphosphobutanoyl)glycine is a C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a C-nitro compound, a phosphonic ester and a N-acylglycine.
46917407	-0.56820786 4.076826 -3.0349746 -2.1874552 0.42629114 -9.5296545 -7.323912 1.2503283 0.39323765 3.9046638 6.677488 -7.037326 -0.39368474 11.298556 6.0868273 3.230257 5.537462 0.34949592 -12.564429 6.7406406 -4.0478888 -7.046285 -5.840809 -6.0552344 -2.2546613 0.45713478 -2.499807 11.633042 0.52259 -0.8586551 5.8214417 -3.1796489 6.139293 5.0941367 3.9535902 0.6868503 0.39257222 3.7710354 -3.905746 -5.742854 -7.0933223 4.216485 2.019628 -2.7918966 3.1703954 -7.750484 9.737824 -5.2237782 -1.0243742 9.921293 6.8482914 -4.345169 6.368858 2.4386153 1.4090059 2.6519907 -8.276147 -0.11447305 -4.176122 -0.16445202 -0.26798683 -4.920625 -4.5580034 6.1843643 0.4176803 -4.282298 4.5280237 2.8442864 1.3919907 -0.24291858 0.0049270727 -0.45539555 1.4833161 1.8952351 1.2131413 -5.0420775 -10.161132 12.503612 8.843357 2.7863226 0.22913882 -4.0981116 1.4766535 -1.1557863 -0.29167867 -4.699024 1.6044196 -5.402795 13.331989 -5.381134 -0.45419002 -6.870983 -1.565738 -0.7131187 -4.5435724 2.3017545 1.0728667 -0.53386337 -4.042344 -1.9105859 2.1969368 -9.77841 -10.262444 -3.5665967 11.06302 4.1373434 -2.363963 -6.1893115 2.769277 1.3864177 -5.0233603 -0.8256916 -0.3152777 -0.3415935 13.455855 -6.923133 -1.240303 -0.65940756 5.431055 6.021954 4.029844 2.1875122 -5.607154 -2.5776358 10.883321 -12.631702 7.2167373 9.106382 -6.1468496 3.8074677 -0.37002626 1.7224652 -9.237397 1.1158442 11.02198 7.528995 2.170006 -3.7153196 4.203474 8.304371 -0.82803506 -0.21037045 1.1809785 5.5656757 7.4960938 -6.9569774 -0.56652737 2.8865917 -10.611072 0.37842825 5.8420477 -2.9169106 -11.255277 1.987848 -1.6985089 2.6792927 8.913421 0.14747667 0.57053024 -8.119305 -6.3079333 -1.117054 -1.5240271 -5.016172 5.180576 -2.3177247 13.042712 5.3255444 -4.027411 -7.175371 -0.54099005 2.9654622 7.905438 -3.1439226 -0.28554875 -1.6440192 3.8967633 3.2263713 -4.831597 5.874319 -0.28588676 0.6880642 -12.947935 -4.0269613 4.608897 0.017355293 -0.08816696 -2.3946023 1.0748322 1.1296473 5.5752754 -2.6418428 1.2459908 2.5789165 -6.1568375 -0.08711388 5.87746 -1.5758219 -0.23582122 -0.6189837 3.106171 -6.241292 3.397407 7.2901793 4.4367213 -0.020938288 -1.2009908 -2.5016313 3.4449406 3.3621788 -0.75037986 1.0776805 -0.6472688 -5.631184 2.1612499 5.1541286 3.006711 1.4503295 -3.5250268 -4.5149107 6.0769277 -11.228196 -7.592164 -1.3401415 -4.564846 -4.725529 3.4323282 -2.0609772 0.73672277 -3.987482 4.797898 5.855711 5.4329443 1.4524175 -2.2224255 0.9139021 -4.1723404 4.702344 -3.519033 -4.0769916 -0.04488066 -8.930071 -7.505775 1.857533 3.1257253 -2.2618663 3.1601987 0.6281227 -4.3357215 -1.0196098 3.6837192 8.204155 3.016196 3.5336225 -4.737138 1.8643361 4.4259424 -9.453481 -2.539606 -3.9207966 -3.6626196 -4.6209197 -3.4208834 2.694205 -9.584545 -2.3331447 -3.0959783 0.65617526 1.5572524 6.3340783 1.9388407 -4.7921157 0.0054813325 7.6270328 13.424321 -2.8937757 4.929031 4.014618 -0.36440104 2.1386392 -11.542332 -7.073713 -4.846067 9.390929 5.3561454 -8.812616 -1.9984369 -4.1173797 9.6726055 1.6515462 -0.44310656 -0.9308242 10.781199 -2.6053095 3.8675253 -8.628151 2.153341 -6.057536 1.3680075 5.452667	(+)-sesamin monocatechol is a catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It is a member of benzodioxoles, a lignan, a catechol and a furofuran. It derives from a (+)-sesamin.
25087163	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Cadmium-111 is the stable isotope of cadmium with relative atomic mass 110.904182, 12.8 atom percent natural abundance and nuclear spin 1/2.
70697816	5.1278944 11.021244 0.8997624 -5.222468 -6.419829 -22.06643 -5.9926214 -1.4928619 11.470179 12.528133 6.26162 -11.700252 -9.485305 17.378284 5.734841 0.39207464 14.19617 -9.95924 -28.496595 14.83925 -12.832018 -21.91084 -18.860334 -5.3598027 -17.921894 3.9120743 1.668765 21.73856 -0.07606159 -10.6617 4.188092 -0.5565661 -0.14021474 13.488588 26.23206 -0.02311008 -6.604131 12.76714 -7.7214828 1.2023745 -16.085596 4.6808543 11.032282 -0.73000276 -4.217545 -3.3744614 3.5274687 2.972218 -4.399552 22.695871 12.240123 -9.264851 13.354513 -1.3087293 14.1100025 8.429955 -1.7756773 14.279282 -5.2564306 -1.8948939 8.964985 -15.381322 -2.301701 19.883978 -8.773629 -4.584542 6.7476406 8.614962 1.5160295 -10.511875 -5.6468997 8.917648 -14.052433 2.4663513 5.347886 -10.702561 -15.88485 19.391886 3.8263564 8.571853 -10.471988 -6.7273345 -4.325138 11.466136 5.931538 -10.819806 11.3804035 -1.9496131 20.805944 -9.03899 2.8848734 -2.7999976 -4.0885954 3.700841 -4.9289503 4.2508755 3.7494397 4.29958 -5.115157 -4.1686664 7.7015224 -10.595095 -18.096525 -0.67881125 14.038508 7.5267076 -9.6950245 -7.5549664 -5.414041 11.938004 -14.862145 4.6099005 7.158812 -1.7428038 19.025616 -12.656781 -3.7242038 4.3616004 13.167586 13.849998 10.972904 6.845565 -13.521285 -4.670203 11.83811 -28.64898 22.401346 13.184729 -15.071785 13.366803 5.404782 3.3495739 -19.547052 13.731514 24.432833 6.203636 9.500808 1.8305452 21.217205 17.113615 -13.127165 1.079779 2.6392016 7.5298667 17.070929 -14.11249 -12.929143 16.818672 -14.897792 2.7494583 2.968071 0.044400394 -13.804672 4.883995 4.682442 3.0183842 19.286018 13.152573 21.175869 -7.7279677 -21.471289 2.5200014 -12.503471 -6.6203737 -8.282474 -3.5182421 30.799858 8.4053 -14.118087 -3.4100454 6.0280848 14.584148 5.644803 -0.13508357 -5.5130353 -2.6410253 10.270888 18.464779 -7.7231383 -1.5731487 -10.523425 7.5767326 -16.614733 0.37397087 8.101881 -1.887735 0.78458035 -5.2717056 4.1792455 3.8692338 12.331751 13.219993 6.243962 -1.8756074 4.0322337 6.707577 9.1329975 3.002271 4.0566363 5.383671 4.4187803 0.66651213 11.587952 19.01009 9.829061 4.9269753 2.305688 0.5315181 2.2663755 12.750139 3.0292983 -5.74393 -14.152875 -10.320072 -2.4391685 9.645045 0.21575114 -3.5035424 2.9829571 -3.7404726 2.7601678 -7.317214 -4.8973475 7.9435134 -4.787733 -14.617427 -10.986636 4.9477587 2.7590082 9.320293 1.9818082 1.669864 5.672761 -0.7379147 1.9646072 4.1020517 12.934364 0.70984936 -10.858147 -13.251841 -9.720038 -1.5655764 -3.7109203 1.9715499 3.4175851 0.822431 -0.8830424 0.3474766 -4.403422 -8.257999 5.7100987 3.466826 -8.443028 6.8975286 5.568458 12.765688 6.2160325 -15.275317 -2.7952137 7.038678 -11.700995 -2.7426867 -2.8336234 -0.007426489 -2.715588 -7.2085223 7.6250205 -0.5756383 12.364686 -3.739461 -0.2686054 -2.3904214 -4.9922028 8.544201 21.59142 9.707876 -0.9539563 -6.165527 2.1281374 -2.4476948 -9.736429 -6.5876193 0.67866266 3.1194415 9.7525625 -14.703606 -17.69629 -4.955316 19.489824 7.95781 7.2287965 -5.3390894 28.054262 -2.7890563 -2.5270786 -24.06674 -0.21450023 -6.3975263 8.639594 8.295824	16beta-[(alpha-L-arabinopyranosyl)oxy]-3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxycholest-5-en-22-one is a steroid saponin that is (3beta,16beta,20R)-3,16,17-trihydroxycholest-5-en-22-one attached to a alpha-L-arabinopyranosyl residue at position 16 and a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, a cholestanoid and a steroid saponin.
86289893	0.18005736 7.9969125 -1.1831719 -6.3337455 0.98958755 -13.980589 -4.338172 6.304241 -1.2651037 3.2405243 3.8830976 -9.598343 -1.5742695 5.425015 2.1326976 -2.0532756 2.7868314 1.738293 -19.271164 7.879087 -9.463021 -9.823623 -2.5208576 -13.081481 -5.729234 2.676943 0.5514521 13.59157 -4.70218 -8.01085 0.08901675 -4.883031 0.4596491 8.198228 11.399703 6.6481895 -3.0170834 14.286773 -3.789656 5.7330213 -6.404552 -0.77675945 0.06440586 -3.689063 -9.117858 -3.8758855 1.7698163 2.526169 0.33575168 12.376044 9.959757 0.29349142 7.704769 4.187504 6.2816267 -6.5158696 -0.84923023 -0.7005719 -3.5816753 -2.1934507 -1.6279749 -8.872882 2.2354498 13.014409 -1.5155412 2.4451053 0.80392015 1.624279 2.935068 -3.0624382 -1.0101753 5.095701 -9.118212 6.3984604 -2.9956253 -1.4472684 -10.627665 10.641487 4.4444675 10.514267 -9.096126 -4.181035 0.7823796 7.26302 1.4074166 -5.8392634 5.371097 0.9210024 14.684136 -5.4061146 -1.6208667 1.1428205 1.9092078 2.0810266 -0.54024094 0.119400024 1.0546033 -1.3683562 -2.0115542 0.7959012 3.826401 -0.32882124 -9.984491 -5.305481 1.3893046 4.2323623 -1.4022944 -4.5369277 0.14123517 9.397879 -5.918276 -1.2395346 -7.263468 -0.79416215 9.431182 -6.7351484 2.0833817 6.4956336 7.5643597 11.094574 9.555292 2.546977 -11.869806 -2.112453 7.4281206 -18.698502 14.104327 12.482258 -4.8686495 5.5297494 12.723702 -3.7219214 -13.369181 9.685196 14.144947 0.64784706 1.1910267 -2.571796 14.047785 8.397846 -8.78473 -0.5513716 -1.3670074 7.3847327 18.85092 -14.857589 -5.6469784 12.017015 -12.353796 4.043069 8.704703 -0.2711789 -16.247332 4.201072 -3.036468 3.4639645 12.79235 9.253404 15.230748 -7.4832644 -13.441508 1.9706286 -7.5982327 -7.7790966 5.7964315 -4.244589 17.994455 11.014155 -8.698748 1.9946944 2.5364182 8.909178 4.1865563 0.30535662 -0.34901586 -3.298565 13.950616 8.575126 -11.459083 -11.283885 5.65184 -0.8409972 -9.421858 0.944036 8.830384 1.5411007 -7.3829947 0.6920148 4.145081 6.790038 10.595049 9.6762295 -1.4510341 -1.7234979 -3.287027 2.339249 5.299102 4.3205223 2.9960585 1.1939272 -4.447551 -5.747241 6.1282625 8.38787 3.475604 -3.1445224 2.4407527 -0.9534317 5.044941 6.069317 -0.6799725 2.0428362 -0.6547761 -7.0451903 2.331705 2.478931 -6.4064994 -0.6442791 5.2898893 -5.9624896 -1.8709102 -0.20266101 -6.392934 4.126239 -18.458593 -1.1800239 -5.425824 1.914007 -1.4549681 4.886174 2.7314558 6.7518435 -1.7879707 -3.4979548 -0.3207422 0.34406483 10.802377 0.5372319 -6.2506127 -2.2609038 -1.2477353 -4.2732263 -0.70916057 -1.3594288 5.6495013 -0.55617726 1.7611793 -2.5693378 -7.0637712 2.9993758 8.719624 4.122371 -1.7383682 2.1520798 -2.4843438 1.3501146 7.2795024 -12.811526 -2.6432595 -1.957601 -2.257306 -5.6890354 -3.8761866 -2.1191096 -0.21592432 -0.56440675 2.13111 -3.4167798 8.067272 -1.2782426 -0.7808826 -4.054751 1.9048179 6.8814344 12.582689 5.7317214 -0.19769326 -3.6247518 3.0143192 -3.6905634 -8.181846 -7.035831 -3.1726787 3.855084 8.029453 -4.517204 0.52308774 -2.9219117 9.533017 0.7819654 7.5057044 -0.63264316 14.261514 -5.31033 1.6724911 -14.211442 2.4737 -1.6937685 5.1047163 7.9947805	Ibha#26 is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid.
70679000	0.3459308 3.7903922 0.433442 -6.583497 -0.28246552 -5.8645086 -2.300819 3.7872653 -4.1655517 2.1807263 3.669053 -10.081185 -0.99375427 -0.36623922 -2.2411604 -2.5231795 -2.9406557 0.93403184 -8.834358 1.1266717 -6.3652215 -3.9825358 -2.014162 -9.40114 -2.441997 5.4425855 0.646142 6.596738 -3.9710872 -4.857929 1.9857428 -4.0626 -1.8959558 4.9551272 6.961614 4.52284 -5.225951 8.852949 -3.8050036 4.9358945 -1.8696954 -6.6327643 -1.3362328 -2.1982243 -8.5946455 -0.34086335 -1.9433262 3.6061604 -0.6487279 7.046361 5.069294 2.1506038 3.4624155 3.4667578 3.2020407 -4.431326 3.0320709 -0.23111589 -0.5237834 -4.0915976 -2.6147552 -9.45549 4.3347187 10.633232 2.1042714 1.0888574 2.0973458 1.099238 -0.255224 -1.3024815 -0.42405522 1.8375306 -4.852931 3.030309 -2.9709089 0.08287388 -1.4330865 5.249114 1.1747622 3.0734496 -6.3259983 -0.6847614 -0.011256523 5.529138 2.9080045 -2.4481847 4.4125237 2.695206 10.954955 -3.4634788 0.26755366 2.0109692 2.3538132 -1.1693455 0.9952581 2.3405876 -0.6051111 1.6332886 1.0064703 5.6344805 4.7595468 3.5135174 -3.8303325 -1.8238082 -4.1477466 1.6320015 -0.84984684 4.114397 1.4172145 5.3795605 -3.9289043 0.9515227 -6.846949 -1.3759214 2.1481044 -2.2650285 -1.0509071 3.4845173 4.4577413 8.231092 7.07764 4.425878 -7.0207233 1.3342638 0.70706034 -9.195307 6.041578 9.731004 -0.69360363 2.1219437 9.950203 -3.8631334 -3.6297395 3.1614592 5.2556562 -3.0572293 1.3601358 2.7049103 12.108265 -1.9472657 -6.0329547 0.23315403 0.8799484 4.677979 9.095467 -11.971043 -3.7904506 7.6846986 -6.213736 1.0946422 2.130815 -1.0812612 -7.251824 3.9104133 -2.6112432 1.8022902 4.478077 7.912664 9.713993 -0.852663 -5.752266 1.207369 -3.8894274 -6.597735 4.26465 0.51478887 6.4807754 5.1203995 -1.9755234 4.5970726 0.8713912 7.783859 -0.73616314 -0.20602095 -2.9930618 -1.9746611 10.750192 6.143952 -10.766285 -12.45369 0.98637736 -0.044171825 -4.3315516 1.4558599 6.364838 3.5535572 -0.4236456 1.001222 5.2989964 7.963353 3.0831027 9.578922 -2.6502898 -2.2103183 -0.06703777 1.441194 0.76509714 5.284045 3.4143908 0.4127977 -3.5238032 0.14061686 3.4138954 3.1727483 2.7994657 -5.5299473 0.3695939 -0.328949 1.1451125 0.38979742 -0.3330334 -1.5442524 1.1847522 -4.8283606 -1.632483 0.90943736 -4.8165493 0.6996474 6.5480237 -3.1638844 -2.7653494 2.226817 -2.7116385 3.6676154 -14.0304785 1.0182635 -4.640391 1.1262113 -6.2301145 7.002928 0.43793872 2.5789745 -5.04391 -3.0435762 2.7531579 -1.2950016 7.5168076 0.58321327 -3.317509 -0.2953706 -2.0354428 -1.7190927 3.1556456 -2.132382 4.849231 2.9683392 -0.77447695 -2.6232004 -3.4497824 4.336812 5.0835576 0.2750427 -0.71880347 3.547756 0.791689 -2.6862628 3.9038243 -5.4968834 -4.373349 -0.029839694 0.89472586 -4.1546397 -0.12739486 -1.3570435 4.89962 1.3197716 2.2875478 -3.1590304 5.786429 -2.8742745 -2.8562453 -3.4688973 -1.6821092 0.47507524 4.240303 7.7602396 -1.3063982 -2.5768447 4.4094768 -3.190077 -4.8633733 -0.6474658 -1.9800366 -0.61572325 8.3967495 1.2848786 -0.91481066 1.0508993 5.753268 3.6753976 6.56095 1.4041739 5.9420977 -3.611848 0.30086556 -8.55364 1.9685676 0.17563362 2.6174018 4.134914	15-methylhexadecasphinganine is a sphingoid that is hexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid and an aminodiol. It is a conjugate base of a 15-methylhexadecasphinganine(1+).
13629011	2.6020083 3.555537 -0.57393104 -3.7963552 -5.256045 -4.105931 -3.5964046 -0.000812605 -0.7647074 6.2517643 8.615323 -4.6040416 2.1804998 5.8045197 3.7194626 -2.5173016 7.5762706 -2.2071607 -9.143899 3.5065732 -0.17188394 -9.310368 -3.4867456 -2.7494836 -4.861781 1.099474 2.8228848 9.782267 -1.4089458 -7.065964 -0.73950815 -0.73613673 -1.0013139 4.485756 7.864026 3.8368967 -0.077049375 4.102816 -0.2875148 1.8040316 -1.7456276 2.9565408 4.9607224 -4.131406 -0.58739096 2.0659935 -0.27807873 -1.687094 -1.623602 1.7956276 5.960422 -3.2013621 1.767178 1.9188182 1.6267263 4.5179935 -2.6102066 3.890464 -0.51897067 -1.5587512 5.1598277 -2.558486 -1.9492003 8.006663 -4.0120654 -0.14376527 2.565415 4.6878023 0.67811537 -4.33337 1.3852745 1.4338038 -7.7510743 -1.1211497 0.30546117 -2.5134072 -4.089961 5.6280813 4.2525806 4.8319597 -2.6428478 -1.4748424 -0.74698687 6.527208 1.4314176 -3.360665 -2.31855 -3.619187 5.857511 -2.4875216 0.8428406 0.14809197 1.6220602 2.2830522 -1.4385295 2.756511 1.4808147 0.999809 -4.623844 -1.2339321 3.1669495 -6.8261724 -4.6749544 -0.7055618 2.3818612 2.645363 -2.3985894 -4.0126534 -0.2199558 3.5065358 -3.438522 2.7288232 -3.5253341 -4.8096814 4.1842127 -3.4126382 -1.4856093 2.7123823 2.4763012 6.6391907 2.7608032 0.31404006 1.7193363 -0.8994703 4.657956 -8.342445 5.8639393 3.2570124 -3.053552 4.5085654 0.77119136 0.09877482 -7.809902 2.1842787 6.426429 2.0440063 0.9068164 -0.31292605 9.831599 7.05579 -1.3591412 0.35447973 -1.7743385 2.1778128 4.0805254 -10.574756 -6.1875114 3.72571 -2.355249 -1.7714682 -3.3514712 -1.4510623 -6.8390865 2.8742597 3.6701438 -1.3315037 1.8942647 4.3101835 5.761182 -4.8241944 -4.8256073 3.0605016 -0.2825722 -2.1910307 -0.7699175 0.759258 6.6601954 5.8610497 -6.7207375 -1.9009277 1.1914127 7.012934 0.7302661 2.0603402 -2.6184628 -0.93099856 4.0879636 4.590625 -1.309402 0.21745884 -0.6011547 -0.61162746 -8.354051 -0.73449504 1.3923438 -0.42731982 -8.824206 2.316752 -0.90849096 -0.02642604 5.27533 4.3021603 2.412009 -2.8417108 4.370736 1.7157696 7.7247043 -2.4765584 2.6424773 2.2253206 1.0513661 1.4787858 0.96333885 4.7514243 -0.6930876 -0.4906131 4.7808614 -2.5004487 4.771814 1.6709135 0.04182063 2.9527435 0.7107643 -4.1462398 4.6053257 -1.3175771 -0.5776098 -1.6833844 1.7905022 0.6489643 1.3477575 1.3098626 -4.315335 1.8071228 -3.5404062 0.050421536 -0.565231 2.8419719 1.1928753 2.5660324 1.5793335 4.139434 0.49929363 -4.0916166 0.32559845 -1.1667378 -0.5671496 -2.7429378 -4.9658356 -7.5109067 -2.336199 1.837962 -2.6622097 0.9393352 -2.2910557 -1.279366 -1.7417591 1.9546578 -3.9735281 -1.2641901 2.027404 1.0439987 -1.9986225 1.4107443 0.7953897 0.312996 3.9621806 -0.7459935 0.8792065 -1.755739 -3.6079414 -2.9616904 -4.702575 -0.6645441 -3.4713778 0.7083192 5.2035728 0.42074797 2.330804 -2.9747999 -0.18469709 -1.2929187 -0.13358808 5.5923996 0.090904534 0.92232406 -0.4197236 4.663347 0.39785343 -1.8616669 -7.9944267 2.906354 -0.39214405 1.5405402 0.43966872 -1.4520087 -3.7486918 1.6326541 4.4413357 4.7275333 3.8282833 -1.3810165 5.772291 1.4844152 -3.0824647 -6.6576447 2.1143513 0.30188715 3.2551908 4.158993	2-trans-4'-dihydroabscisic acid is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has a role as an Arabidopsis thaliana metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an apo carotenoid sesquiterpenoid, a tertiary allylic alcohol and a secondary allylic alcohol.
56927948	0.42977148 6.7338953 0.14855999 -5.577366 0.7894784 -8.683565 -4.1498027 5.7861004 -2.7898905 2.8453953 5.830392 -5.9179525 1.9773915 -0.9417949 0.7267455 -4.175738 0.2000876 0.9247036 -7.676677 4.4505115 -6.0666866 -6.175458 -1.4838763 -8.57701 -2.3356938 1.477971 2.0730739 5.430526 -4.4927144 -6.532696 -2.7632337 -3.6412227 2.3705103 4.8195853 0.89127827 5.9223957 0.10183121 7.8769383 1.0049176 6.4196963 -4.400733 0.066116914 0.6781149 -1.8374984 -5.433249 0.09386898 4.0542502 -0.7465551 -3.5017407 3.052152 7.8550224 1.1090541 3.7987635 5.319421 2.7168949 -2.17922 0.89261687 -2.3967183 -3.710913 -0.72695243 0.4711169 -1.9166679 1.2061511 1.9723425 -0.8774773 3.000945 2.8675656 0.69716555 1.874592 1.4755268 2.0172784 1.9354911 -2.8355517 3.5500271 -3.3033757 -3.912231 -4.8458714 2.7975557 5.3123446 2.9110868 -2.483213 -7.6317334 -2.2955732 1.5672792 2.5333946 -3.6630082 -1.2973735 2.9643795 5.590435 -0.7454295 -0.6673807 -0.5869296 1.1764469 4.4255943 0.20911852 0.30987504 4.0495996 -3.6160576 -2.8334742 0.24768734 -0.110182196 0.30556375 -5.036032 -3.2053664 -2.749227 0.4218667 -1.558908 -5.647009 2.627486 4.2161646 -5.880507 -2.075664 -4.8184824 -0.11537942 1.6556461 -1.8021086 -0.09583485 2.0359037 0.236675 5.533237 4.154659 -0.97359765 -4.741353 -4.881347 5.8142505 -6.6590767 6.633792 7.3044567 -0.6669549 3.1485465 4.4234185 -2.402801 -5.207888 3.7363806 4.3000016 1.8716809 -0.43633264 -3.8547814 9.252634 2.3904538 0.010682426 -0.79271686 -0.27078092 5.7722445 10.321568 -8.703737 -1.2331818 6.4030023 -4.724485 1.6147062 5.7830596 -2.9460955 -7.0857816 -0.6991385 -0.40022188 1.3990082 6.6576896 3.6751187 5.8153424 -3.12559 -8.907048 0.6964754 -4.8816214 -3.2485495 3.9557974 -4.5485296 9.343211 6.363559 -7.629974 -1.5515147 2.174369 2.4097676 4.243973 -0.92040867 2.8372335 -2.377029 10.459209 4.702546 -7.2976465 -3.2322295 5.825756 -1.0534748 -6.975392 1.141017 3.597907 3.2237577 -6.4211435 2.346789 -0.11443364 2.5812368 6.9959593 4.68178 0.18765521 -2.659009 -6.6033154 -1.0781515 4.7858953 3.0940125 0.11578807 -1.2552819 -6.321428 -5.6616874 3.3772395 5.0815806 -0.40068573 -2.062849 2.1826878 1.3403081 4.4317617 5.411757 -2.1792583 4.1508794 1.1901357 -0.697309 4.667432 -0.47844446 -5.8178906 -1.45356 2.879046 -1.2687342 0.9635362 0.4562043 -7.3237677 0.6736264 -7.2089953 0.80251 5.972996 0.55794114 -2.1743598 -1.4634129 0.95463616 5.8447123 -2.8550415 -3.9103239 0.35400262 2.1845596 1.2445518 0.9644203 -0.54475296 0.49187475 2.6013896 -2.3824909 -2.1220438 0.13552812 1.2254333 -3.7727337 4.0729485 -0.14459822 -5.1382008 3.9036925 4.244397 4.567449 2.374445 -2.0242476 -4.979566 -2.3890643 6.6349936 -4.9994774 -0.37431827 -6.4675794 2.1544714 -6.440483 -1.1351347 0.928705 -2.5393424 -0.75250316 -0.73933077 1.3837624 4.274458 -0.24717341 -0.538548 0.8427235 6.007303 7.687278 8.614974 -1.0312262 1.2103177 -0.09981517 1.0836244 -1.0977249 -7.8884277 -3.02765 -2.233275 1.5318772 5.2499995 -1.2874943 2.9278462 -1.4262806 5.094079 -0.4582293 9.27241 0.90643615 6.2750044 -2.2613957 3.5074072 -4.4970646 2.1245933 -0.22267142 5.0441027 4.6129904	N-[5-(p-nitrophenoxy)-5-oxopentanoyl]glycine is a glycine derivative whose structure comprises a glycine core carrying an N-[5-(p-nitrophenoxy)-5-oxopentanoyl] substituent. It is a glycine derivative, a C-nitro compound and a carboxylic ester.
6336010	-0.24062024 0.7863071 0.09236047 0.018954247 -4.6161966 -3.761332 2.3107111 1.7968326 -0.6070515 4.1717596 0.62614876 -2.0072489 1.3214375 -1.8783623 0.13894245 -1.2068579 3.8857696 -1.0783803 -4.799961 2.8799558 -3.5009508 -3.1626437 -0.6329253 -5.1437287 -2.951841 1.1830187 0.8918757 3.7381425 -2.4143343 -3.5572512 -3.124928 -0.2713803 2.4936657 4.859042 1.2698815 3.2105114 0.8918835 3.084219 1.492007 5.5543804 -2.9967012 -0.015637051 0.7295791 -0.5150435 -3.461267 1.5188851 2.8118439 -0.94197595 -3.1289642 0.62273955 2.9757519 1.4503231 1.9648175 2.6184793 3.1182837 3.6981704 0.10684393 0.3355688 0.20121557 -1.827976 2.0462685 -4.4346113 1.7685727 3.5348494 -2.129835 1.2489233 2.014627 1.2049541 1.1898751 0.6850145 1.6274198 2.9166992 -3.7857957 0.8087941 -0.9919057 -1.3298436 -1.43129 0.5566055 1.452786 1.2614629 -1.2614917 -2.4263086 0.0435414 2.2315233 1.8554184 -2.5565014 -0.2572706 3.8180437 2.168622 0.57918876 -0.75243706 -0.6937641 0.6474494 2.2422557 -1.0594143 0.9450936 1.9834044 -1.7162297 -1.1676483 0.44646108 2.3503156 0.5351646 -1.9048387 -1.4220318 -1.1774513 -0.9628405 -2.0184052 2.9562624 1.0649781 3.7266657 -1.1099967 0.03575986 -2.8489585 -1.6882255 -1.0075424 0.4307194 -0.35196614 1.1835321 0.8754785 1.9239826 0.14461039 -0.050079484 -2.8593233 -2.5101893 -1.3684503 -1.256781 2.974688 3.6335962 -1.3869371 2.8943782 2.265665 -0.76730275 -4.0077167 1.7036545 3.6635706 0.72000676 1.44495 0.7280565 7.2684774 -0.1578145 -2.5521708 0.86881346 0.9376638 3.6791728 5.40938 -6.386154 -3.41776 3.6216269 -1.0108322 1.3877774 1.1208024 -3.133245 -3.5912569 1.3275872 -0.7939401 2.6376896 3.8348641 2.8212786 3.604226 0.0042484477 -3.672276 1.0854362 -2.2064369 -1.0833125 -1.4591827 -3.0634408 7.8638134 4.0930815 -3.1422477 0.5278184 1.0301152 2.1247792 2.945207 1.5853384 1.1311587 -1.0911512 6.8466706 4.348096 -2.5295994 -0.89159155 2.5542712 -2.6897824 -3.871423 0.7289653 1.6911274 1.6471606 -3.3216197 1.6617663 1.0507928 0.98040485 4.945807 3.5558658 2.6580644 -1.0748224 0.36139384 3.5294929 4.448495 0.38624114 1.0932416 -0.6742325 -4.3018436 -1.39353 2.772072 3.6918702 -1.9754944 -1.6429561 1.7951758 -0.2604227 1.7692534 2.3609674 1.9118102 2.31205 1.3881497 -0.37610668 4.595167 0.35860953 -4.793599 0.08739111 4.665722 1.2095308 0.56137294 -0.037210375 -2.345037 3.1798 -5.916041 -2.0038424 -1.0277957 3.3847415 -0.5819385 0.16839194 3.161229 3.4553845 -1.671444 0.36596757 -0.23404798 1.095524 1.7046107 0.5339157 -2.444379 -0.9856696 1.051105 -0.5838904 -2.1967587 1.1105402 0.5747336 -2.395458 0.5067903 -0.49366385 -4.1147003 -0.90747404 4.4244356 2.4968216 0.60743845 2.7000048 -1.5914744 -0.020705312 2.1808312 -2.5685673 -0.4298845 -0.26216045 0.13138948 -1.5558071 -0.63841015 -0.70050323 -0.070809126 -1.2027767 2.8962898 -1.7940303 2.837556 -1.4707968 -1.3488353 1.9338349 2.7663782 3.191145 3.6896567 0.061908547 -2.6244211 -0.87092054 -2.7220316 -1.717144 -3.1603777 -0.06981993 -2.103858 -1.4811853 2.9552143 -3.0092063 -0.15429935 -0.5245105 2.4989638 1.7747986 6.0870175 -2.8472981 3.6597326 -2.9416425 -0.44415522 -3.9318929 0.37631086 2.4503286 5.9519744 1.4232947	2-phosphinomethylmalic acid is a 2-hydroxydicarboxylic acid that is malic acid carrying an additional phosphinomethyl substituent at position 2. It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It derives from a malic acid. It is a conjugate acid of a 2-phosphinomethylmalate(3-).
441148	-3.7785945 7.177831 4.0458207 -3.4225533 0.05863734 -21.176588 3.3118684 -0.611036 9.103243 4.137166 0.08431336 -6.2555118 -8.694055 4.2850213 3.3939474 -2.1392243 4.8341527 -8.405485 -21.76942 11.317071 -7.6880608 -15.451944 -10.523531 -6.335563 -8.883949 3.9845552 5.4487567 5.2889633 1.6281745 -7.1210327 1.4973915 -2.7021012 3.3484335 10.148509 15.8342085 1.5690303 -3.9131677 9.670894 2.6583412 4.5596347 -10.347198 2.1647167 -3.0982337 1.5287657 -6.2020507 0.61896944 -0.97531945 8.250237 -3.0527117 20.785786 8.101003 -0.8262914 8.414083 2.167084 15.996951 0.13591816 -2.1185827 10.810217 -2.5427902 -2.3236008 5.2889657 -7.1939373 4.79419 4.7021756 -8.826056 2.0548468 4.892255 4.8221164 -1.9543525 -7.0415506 1.1325454 6.277822 -12.248197 2.6627932 -1.1662807 -5.6557755 -16.169245 7.9023232 -0.31045482 3.0941312 -10.486834 -9.110402 -6.874901 5.1385036 6.51269 -3.2629373 8.528964 3.6403742 7.1165905 -1.2397155 -1.200277 -0.47501892 -1.6546495 5.7815433 -1.5203527 -2.8558135 8.527643 2.7848403 -1.5170658 -2.5547354 9.706746 0.97992 -13.387622 -1.8511505 8.699785 0.72932124 -2.2012184 3.3421302 1.6496238 6.309606 -8.282801 3.6040442 1.7834852 -0.63236773 12.610076 -10.163036 -1.769501 7.5461674 9.338997 8.583236 8.923051 1.3917243 -11.0588455 -3.498664 6.0606875 -17.61537 16.7269 10.219504 -11.567845 8.9804125 2.6899514 5.346855 -13.256174 15.749742 20.88346 2.1151464 3.1270154 -5.5360565 18.264357 11.547914 -7.4557357 -0.8153148 5.3833632 5.3035736 21.616335 -9.165947 -7.754813 14.917622 -13.202267 1.9677322 8.100474 3.9115748 -10.007727 5.3494782 0.4383389 3.5589743 19.05478 8.48633 19.19314 -5.4942784 -18.492342 1.012367 -8.544579 -2.2344737 5.3771124 -4.785569 26.68259 7.0827813 -10.711316 -0.5573971 6.2103467 11.22805 7.897839 -1.0837831 -2.2362192 0.018530339 14.738502 14.766985 -6.2091427 -4.6546836 -7.1276484 -0.09972661 -8.927951 2.3171809 2.7038884 -3.4662585 2.7990308 -6.9046373 3.7099404 0.65919733 9.469069 6.8889036 3.240234 3.4383037 -0.8390966 7.5793033 3.579888 2.8145492 2.3430994 1.1382161 -0.21342438 -2.6054933 6.472592 12.755119 3.0345318 -1.5982108 0.33433893 2.5443807 1.8619753 8.550781 3.157442 -1.0041085 -6.0121946 -2.174375 -2.5088677 8.758445 -5.492846 0.7132135 5.6543884 -5.190907 -0.4596756 0.7794405 -2.1048234 9.250195 -5.720115 -9.070723 -9.619912 4.191182 1.9237751 5.5011997 0.26720983 1.5066247 -1.7324283 1.5397322 -1.1324466 1.904594 10.153029 -0.5656339 -11.45101 -4.204502 -0.985128 -1.2343869 -1.911761 -2.8265269 8.399038 0.9519268 -0.15528132 -6.358514 -4.0548587 -1.0067612 5.6567564 4.6828847 -5.4913797 8.453954 4.615122 8.242275 2.1240258 -14.17507 -3.6562097 4.20659 -6.14071 -6.9719296 1.905515 -0.92473 2.1880744 -2.0450513 8.789253 6.768141 11.298826 -3.5779755 -0.34580064 1.033616 2.499317 2.9097283 14.627332 11.730185 -2.3243477 -5.4684167 4.846116 5.108991 -0.5952069 -1.8670189 1.1033596 -0.032975897 10.991903 -7.932108 -4.767768 -3.236272 10.4215355 2.351639 8.052006 -7.329937 17.095146 -2.7321346 1.132443 -15.835807 -2.1937568 -3.475264 11.120937 4.041164	Mycothiol is a pseudodisaccharide, 1D-myo-inosityl-alpha-D-glucopyranoside, in which the hydroxy group at the 2-position of the glucose moiety is replaced by an (N-acetyl-L-cysteinyl)amido group. It has a role as a bacterial metabolite, a reducing agent and a cofactor. It is a 2-deoxy-alpha-D-glucoside, a thiol and a member of mycothiols. It derives from a myo-inositol.
91613	-0.5272495 2.1484213 -1.1262358 -0.9744711 2.1494818 -1.2204599 -2.8697019 3.0164967 0.3885501 0.44336212 0.18855172 -2.8364766 0.74299574 4.7969193 0.26546136 -0.7358967 0.2816318 0.57272136 -4.8163137 1.3588773 -2.3829584 -1.1445353 -1.9923853 -2.3376057 -1.3043028 0.9331845 -0.7798158 2.6044555 -1.2503985 -1.857248 0.55551344 0.22256553 1.5872881 2.0091052 1.5354922 1.489824 0.17915204 2.0702353 0.3092746 -0.40568075 0.119899124 -0.8027374 -0.7045264 -1.3676641 -2.4842958 -0.32684252 1.6255119 0.26939714 0.91490364 1.2809786 0.39094877 -1.0570005 0.74262255 1.7460709 -0.09606896 -1.6214871 1.487979 -2.2468991 -1.7277304 -1.89584 -1.7171808 -0.40958458 2.1076975 1.7753886 -0.90116245 0.5845009 -1.2735515 1.6181927 -0.12934189 0.373996 0.15815662 1.2524563 -2.5689542 -1.8495052 -1.3879497 0.26255745 -2.018936 1.8495401 2.6573677 3.5834308 -0.27695155 -0.5642889 1.6233296 2.3515604 -0.84853405 0.589572 2.151545 0.32404834 2.4644482 -1.5281141 -2.6920304 0.40055937 0.076921925 -0.47545448 -0.97407746 0.5830864 -0.1889462 0.6372918 -0.5482439 1.1657159 -0.25983578 -0.37801325 -1.2435415 -0.52934396 1.3926548 -0.82351667 2.3783412 -1.1487925 0.36685777 1.6249117 -1.2317241 -0.88718593 -2.3741944 -1.6450768 2.6001103 -1.784023 2.5944996 0.3371848 1.6319124 2.785541 2.2819161 0.28662634 -4.4663444 -0.6307399 1.9611777 -3.015921 4.269968 0.7675506 1.4626404 2.1357129 3.3178694 -0.44444168 -2.5573773 1.7535838 4.1122108 0.97319496 -0.0031336844 -0.7015983 4.7911477 4.37107 -0.82857335 -0.7675258 0.59583503 2.615409 2.9771492 -3.5227008 -1.2120099 3.2900615 -5.2720103 1.2375928 2.1901317 0.87063307 -5.3526645 -0.35398865 -1.4048101 -0.26243913 3.5860631 1.8448963 2.1728199 -3.1742792 -0.8377914 1.1895533 -3.160831 -2.3286994 1.586527 -2.8465474 3.032889 1.5418186 0.15284175 0.4294989 -0.6132794 -0.561615 2.3816352 -1.6817688 0.873505 -1.9335092 2.255613 0.7316536 -1.0678673 -1.4642268 2.0153692 -0.6197053 -0.49200886 -2.0877168 4.2752733 -1.1049135 -1.8104762 1.2204521 0.48396504 -0.1855291 6.0116334 2.270278 -1.0732573 -1.9013411 -2.0834556 -0.25073296 -1.5977523 -0.8857492 0.6007359 -1.433664 0.23398729 -2.895894 1.9104645 1.3282442 -0.73679495 1.8227243 -0.14529157 -0.25350624 2.5781946 1.7235297 0.45925096 2.8660975 1.6230998 1.4563391 1.5439478 1.3185103 -0.1812638 1.5422971 -0.68618935 -0.4836754 0.27294397 -3.9505048 -2.27415 -0.18223745 -4.0339775 -1.5382171 0.9024966 -2.5637379 0.38486782 -2.5778685 -1.2069173 2.6879106 -0.6486256 -1.8017914 0.71769816 1.463965 2.0287435 0.5237833 1.8243055 0.9176251 1.184012 -1.7659421 -1.337658 0.33895656 1.7029546 -1.2270544 2.2116241 0.3579384 -0.0742134 0.50811815 2.0623338 1.0750108 1.0670264 0.532091 -1.190658 0.5488205 1.5689515 -4.305846 -0.06076026 -1.906098 0.13418652 -1.5174185 -2.3652892 0.94216704 -0.7875749 0.5103856 0.3390083 -0.12239703 0.77144945 0.80599666 -0.7396897 1.400959 1.2753245 1.3272533 3.0365589 -1.9485576 1.0813912 0.18048465 -0.57314324 -0.69443446 -0.80181104 -2.7731318 -1.4929305 0.7177361 3.00804 -2.5892537 0.5429207 0.06345387 1.2150074 -1.7206211 1.7056329 0.5041842 2.1821768 -1.8073685 0.21480621 -2.3248892 -0.10985349 1.1487952 -0.2384465 1.3897271	2-methylhistamine is an aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring. It has a role as a metabolite and a histamine agonist. It is an aralkylamino compound and a member of imidazoles. It derives from a histamine.
71581211	12.062721 26.75567 8.610854 -14.666952 5.4786143 -29.169378 -10.476189 17.907694 -6.468815 21.353323 31.08796 -20.868246 3.3693545 7.101818 7.104014 -14.747367 9.470705 7.784416 -42.375305 13.274742 -21.969091 -19.810913 -16.858736 -28.03585 -21.835434 15.870658 6.324144 29.755804 -13.892025 -21.337357 -0.9757962 -10.05335 -2.0407765 19.48773 33.021606 16.941593 2.0996609 32.062702 -1.0461187 13.330219 -11.781851 -13.418249 -5.949037 -9.482511 -27.322495 4.290812 7.102578 1.7893857 -7.9083815 12.88272 32.665855 5.9817786 22.452377 17.516418 22.223576 -13.468264 1.1315968 -1.5854443 -7.918571 -16.03496 5.4701915 -23.583065 6.877429 27.13678 2.4795547 0.29679784 9.084557 1.5260754 10.976911 -9.74264 5.165001 3.8054438 -23.068014 10.40137 -3.0778434 6.0604672 -21.482176 16.537113 10.98417 8.391796 -13.677372 -10.588268 1.536704 20.08999 6.0134006 -2.8548896 11.078074 8.392349 28.339144 -18.913559 -0.9076951 4.968379 16.934973 -0.39904067 -10.60502 -1.4260231 14.387572 -1.1230454 8.377399 10.314879 15.247313 10.862379 -16.880573 -2.3937054 -14.182213 4.003947 0.8760992 -1.3548812 14.526411 31.304295 -23.730751 -1.1325835 -25.48003 -7.559798 14.689001 3.1136537 -11.166282 8.8685 21.570892 24.19654 36.806263 -2.1584387 -22.09846 -0.2001281 22.777578 -46.20016 38.97371 31.886234 -6.5567093 32.95849 25.521189 -11.389962 -21.9399 21.700686 33.71949 -3.3003814 13.751527 0.10051167 39.909523 19.005255 -4.792181 -5.7198296 7.5268626 22.103952 37.15953 -40.544155 -9.284528 38.6435 -31.0178 1.2626909 14.6491375 -0.5320225 -32.796432 3.6840475 -10.145422 7.9249854 18.115452 30.646482 39.723976 -13.816484 -25.901371 9.720278 -22.431265 -17.607824 21.406418 -9.660442 28.042885 24.97049 -22.407879 6.8669586 7.600795 20.750507 10.108289 -2.9397633 1.2600694 -4.464199 38.030254 13.097385 -9.413709 -14.125197 2.7629716 3.231658 -12.369343 -3.608844 20.876776 3.8062737 -8.25766 -4.540722 9.205396 9.4545145 16.465616 26.1935 2.3200853 -4.6428356 -5.450544 10.695401 9.126253 3.0161684 4.8024483 1.5541952 -12.070782 -9.218792 14.146493 16.851662 7.3892198 -4.750637 3.9064949 -8.060806 15.614409 9.896687 -3.324765 5.109882 10.232147 -9.254506 3.3880124 6.167227 -4.5828137 -1.6967561 20.769115 -5.765756 -7.307951 4.962884 -16.994469 11.276695 -37.53024 -3.6623108 -13.599812 -2.7630067 -6.343057 5.6387987 4.038844 14.942754 -8.520064 -13.780663 4.8830914 2.4310346 31.62103 -7.865636 -11.567736 -10.053822 4.878094 -2.809807 1.0248952 -10.162604 12.367327 5.2526083 1.7171757 -5.984838 -8.495354 14.679487 24.625488 9.267952 3.951855 1.8374747 2.2576227 1.3620814 16.39664 -23.091326 -16.354837 -12.388901 4.4567 -14.982832 -6.6559267 -9.062856 10.8006 -2.3477826 12.431022 -2.7150142 20.368418 -9.819181 -7.903567 3.306347 14.681786 3.2194765 18.358805 21.255112 -2.920003 -12.2116375 10.852632 -3.0169997 -6.2044683 -0.17357317 -13.505464 1.671655 22.255304 1.9058044 2.2950532 -13.074559 16.011353 4.347436 23.120083 3.2047148 19.757284 -6.665575 10.274637 -18.569633 2.3244967 9.8437395 7.4370193 10.845251	(15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA.
5049284	-8.56605 4.949926 -12.948004 -2.8299503 3.0449533 -26.879148 -21.434526 5.854144 -5.313425 13.561069 25.030888 -29.958084 -2.2752395 25.365156 21.910046 -6.476596 6.9297748 -3.1604505 -39.86571 13.352809 -17.205416 -9.32279 5.609565 -12.753279 3.931936 -4.9664826 -3.9319768 18.780203 -18.083357 -12.276387 -8.147173 -2.526776 6.321908 16.896784 -4.465291 14.495019 -6.0463305 8.695278 3.8399622 -3.5987058 -5.368047 3.9510689 -3.14925 -6.246749 -1.9423953 -5.4139276 27.984392 -19.417906 -7.563563 16.872486 15.081238 2.464674 14.09174 13.720714 -2.486237 8.213576 -22.891104 -6.496023 -15.8010025 -9.172627 5.5021257 -4.139497 -4.855231 -2.730313 -9.880278 0.29156813 6.836493 11.0272255 -2.9676142 11.852598 13.143173 -7.678568 -5.068182 1.3894019 -11.033417 -11.250603 -20.159927 22.958452 31.93177 30.4469 7.8091016 -17.650917 -7.573691 6.617435 -2.8092494 -1.8738285 -9.834323 1.8118482 23.930578 -4.2314806 -3.4880729 -14.700775 -12.614927 1.8735139 4.3432484 8.350086 19.401169 -8.915284 -12.378447 8.482534 -13.888369 -9.65075 -21.529264 1.6184981 12.385736 -1.4476644 0.13764912 -18.529062 10.212747 1.5678655 -30.617432 2.4359024 -6.239818 -8.671328 21.106554 -0.768262 8.933255 -1.1245306 -1.45009 25.752937 16.29617 -8.75928 -15.770734 -15.691087 22.599613 -9.34289 17.779356 11.359967 -3.222886 10.660911 10.238323 -2.1486573 -12.874004 6.2030497 13.143146 2.8168693 2.9041476 -19.351273 5.516533 18.23808 -15.624647 -7.8151217 -3.379507 3.4682865 32.446033 -6.605812 -11.90815 8.256895 -14.739143 -2.0951774 27.45896 -17.709475 -21.686636 -5.0473175 -6.9568915 6.5726357 13.204681 -0.48867112 -0.4286893 -10.196231 -2.7278707 -1.6445396 -14.654952 2.292103 24.673265 -13.466938 22.874933 8.512693 -10.295537 -14.212274 8.890111 3.1045635 19.382647 -5.187246 8.098743 1.4371517 20.545801 9.261974 -10.535392 -1.0197812 13.212282 9.135693 -13.946216 -11.934723 10.692978 3.669198 -15.937879 12.330293 3.18493 2.9415636 22.099401 3.1979005 7.655976 3.9307816 -21.40337 -9.384215 9.822689 -3.0589423 -5.301645 -11.696242 -0.651997 -35.77542 13.339724 12.04604 5.1206555 8.700163 -1.0005869 -4.229415 22.165697 15.154985 -16.95984 23.791845 0.2341529 9.764441 13.092369 4.2774653 1.2599154 11.0938225 -8.96411 -10.094205 -1.0503955 -28.38499 -17.526068 -4.0159826 -13.459825 -7.834977 24.34494 -8.626452 11.397186 -11.826006 9.538455 34.140427 1.0951631 -1.7189852 -7.732155 4.982135 -3.2128613 -0.22933134 2.017982 -5.7915797 5.1592913 -20.65177 -8.833205 3.7686083 -4.6930995 -2.235557 23.001698 -6.1304517 -4.4756703 7.730773 -2.194945 17.599989 17.166945 -0.11293349 -19.694706 0.3746281 4.602911 -13.069014 7.4496727 -16.90215 5.371951 -16.684708 -6.012219 14.87524 -17.304478 -3.6319003 -6.905668 12.097018 -1.2905917 20.38549 7.251564 -8.46465 2.9231472 36.281845 30.826553 -13.075892 15.588555 12.271493 12.458251 -5.2153316 -24.407896 -23.274734 -16.219133 20.65596 28.201454 -20.423231 22.754951 -3.0228477 17.731236 -0.23607612 12.95086 -4.273841 21.687498 -7.9472227 4.904657 -9.981419 -0.14006227 6.702766 12.199757 10.998457	Pontamine sky blue 5B(4-) is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Pontamine sky blue 5B (acid form). It is a conjugate base of a Pontamine sky blue 5B (acid form).
3940162	0.06937021 5.5444674 -1.3375767 -1.7104579 0.1417122 -5.047399 -6.7813683 1.0035014 -4.9221888 2.7365706 4.3049045 -3.5813372 0.66419595 5.1197267 3.1525106 0.06963146 3.1707695 1.8383144 -2.7223206 3.7435818 -4.3193274 1.126725 -1.9678243 -6.113778 0.66364026 1.0288489 -1.6247396 6.6906967 -0.8256852 -1.8361717 -0.9383649 -1.4153601 2.7169876 1.0812871 -0.024584029 1.3441513 2.7265065 0.84356433 -0.8532253 0.35575226 -4.608366 1.1223902 4.03254 -2.3873403 -0.22830006 -3.9424536 5.5827875 -3.902488 -1.3156613 1.2176851 4.702938 -1.1973857 1.7833016 1.5655973 -2.4005468 0.16412754 -2.1394768 -2.4513364 -4.6000886 1.3398339 -1.540186 0.871278 -2.760132 3.0310931 1.4191914 0.9186245 -2.9523911 0.021736544 -0.7541408 1.3856548 -1.1705785 4.3458977 -1.7170322 -0.33649325 0.2605042 -2.6012933 -3.1772628 5.4987407 4.250779 4.470848 2.7850611 -2.3694649 1.2287554 1.381443 -2.1230185 -2.7796881 2.283399 -4.070868 7.6787047 -2.2357697 0.59683484 -5.443902 -1.4787229 0.85139287 -0.48365295 1.2097092 -2.5005753 -0.09798836 -5.4709725 -1.4781235 -0.47043476 -4.8747025 -5.024562 -2.2922792 4.7218223 1.4305309 -0.49020094 -5.0546927 0.5590468 3.0199263 -0.9146055 -3.8613193 -2.9026299 -2.038656 5.8917823 -5.627552 3.6136158 0.9544087 1.1915865 3.817421 0.28480187 0.28504485 -3.9205096 -0.9237592 8.514889 -6.9393034 3.7913327 3.729999 0.80729437 0.6701306 3.9505143 0.6676955 -6.322388 1.9850326 5.08053 4.092416 -0.80549705 -3.667759 0.30008575 3.1678724 -2.9304676 -0.020534962 1.4304962 4.01255 6.102799 -4.2618747 -0.6745504 0.79346657 -4.5655646 3.1150372 6.0695815 -4.649465 -8.870369 -0.01063399 -1.7259231 -0.48919353 3.211876 -1.0555773 0.90485156 -6.3271394 -2.2017486 -0.525576 -4.629735 -1.8726087 1.7846763 -1.7589515 8.034046 2.347032 -1.9008262 -3.223605 -2.3316777 -2.6032436 5.2014523 -0.46325845 2.28984 -4.054942 0.8564035 1.2300441 -6.285536 0.79887104 6.259245 0.779898 -4.4767885 -1.3995658 4.292326 -0.967648 -4.6266723 2.2193172 -2.6537294 0.5422006 5.6717906 -2.25527 0.2970278 -2.2762911 -5.2524323 -0.94497615 3.594315 0.1508689 0.21817154 0.4854896 2.397747 -7.5159554 2.590701 2.5289218 1.3079796 0.19753851 0.6214626 -0.7427911 2.1703796 3.5582838 -0.8252601 5.3741508 1.8108171 0.29287592 4.866158 1.222896 -2.859204 -0.108432226 -1.5898737 -2.3835514 5.22935 -7.9113703 -4.5877347 -2.7171254 -5.8715205 -0.71790886 6.1104507 -2.1811357 -0.66870654 -2.9008887 1.5142843 5.9797845 2.940886 -1.1727204 -1.4928321 0.8922883 -2.3829503 0.7190429 0.51141167 0.0308491 -0.31416684 -5.7225437 -3.917517 1.5943418 -2.6830494 -3.4320762 3.1074157 0.9445193 -3.8586764 1.9522932 1.5979424 6.6853623 3.1593838 -1.3215406 -3.0794594 0.7640696 4.6642823 -5.3972507 0.9278281 -4.710521 -3.337618 -1.483219 -5.1845427 1.2369323 -8.2067585 -2.8413215 -2.8423207 1.0237631 1.7186779 4.5064836 1.2117201 -2.1701033 0.8242947 8.09374 8.205115 -5.476419 2.5307531 4.0594673 -2.9912152 -1.889338 -7.635427 -7.4235325 -6.328629 4.522402 3.1687636 -3.7232172 3.1827817 -0.9600567 4.7867436 -0.5391886 0.96126544 0.18176965 5.8921723 -0.46425462 1.6061928 -3.761931 1.8244334 -1.4423778 0.6444986 4.0676546	1-benzyl-1,2,3,4-tetrahydroisoquinolin-2-ium is the conjugate acid of 1-benzyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline.
6438758	2.5429974 5.4802613 0.7553374 -5.530759 -0.4575408 -6.5136857 -2.8204546 3.0527987 -6.3325343 4.9408894 7.475272 -7.7114577 2.540454 1.3799032 0.78641844 -3.5695786 2.1904542 4.298753 -9.692182 2.5192943 -3.7878652 -2.925732 -0.5343699 -10.309739 -3.5973248 6.5299315 2.0761166 10.85248 -5.7218013 -5.3999443 -1.2682729 -4.5809836 -1.642909 5.9175024 8.710509 6.6925306 -2.3646138 9.75867 -1.3672274 6.408751 -0.54460967 -7.2273917 -0.59861505 -1.532002 -9.084251 0.939939 -1.2855121 1.8373048 -1.8472897 4.589546 6.0525813 4.0064077 5.470186 5.612804 3.2100544 -4.741342 -0.11380124 0.19778025 1.0333495 -3.9891245 -0.26313686 -9.589119 0.27935374 10.8422365 3.0965052 -0.30615428 0.829392 -0.035526097 4.2067494 -6.0622773 3.1544237 -0.29426953 -5.0066137 3.5952399 -1.2788897 1.2158754 -3.871353 6.675585 2.0975158 2.4006796 -4.934139 -1.7873899 1.2718875 8.190359 2.024299 -1.6181926 -0.25222406 1.6397716 9.273618 -5.785135 2.0834997 3.8822768 6.1624002 -1.4346759 -0.5286776 -0.27886197 0.061587684 -0.28665286 2.5227466 3.7557771 3.8623393 2.2846007 -5.3305717 -2.099039 -6.5181627 5.364328 -1.3728436 0.90947294 3.6262066 8.355207 -5.80381 1.995647 -9.365065 -3.1406703 -0.61170244 0.8608327 -3.9137542 4.717281 5.123309 8.712448 11.291474 2.4030025 -1.7516985 0.1728661 5.608771 -14.968238 7.4354424 10.685128 -3.4052875 6.72437 9.2551365 -6.047288 -3.641636 2.188707 6.5630465 -3.9987373 2.5819483 2.1974685 12.086914 1.5965523 -4.901628 0.9933853 2.7697933 5.3683176 8.969193 -13.212479 -4.4972625 8.017708 -6.4069643 0.6983495 0.6849683 -1.3607857 -8.258866 2.4756722 -2.9382362 2.8826303 2.625365 9.097785 13.010337 -1.5220731 -9.9435215 4.3188186 -2.5173316 -5.8450713 6.270391 0.29104367 4.869561 8.198657 -4.072984 5.440278 1.787023 7.901356 -1.296176 2.262813 -1.8925406 0.99256474 12.897537 4.5750084 -8.535345 -8.2256 1.6825643 1.2639096 -5.930445 0.62340015 7.1253138 4.1518974 -4.182884 -1.1208231 5.1285477 7.4001036 3.5430932 10.802358 0.009615153 -2.4495897 0.5385287 4.4486113 4.772299 4.8234563 5.660666 0.82658446 -3.5261288 0.84160155 2.9270077 1.950575 3.4190435 -5.2038426 0.75342953 -2.6695788 2.3435946 -0.80955046 -2.954105 1.3814443 4.407912 -9.208543 2.6451054 -2.4258642 -3.1253865 -4.5680113 6.899541 -3.6045208 -3.104154 6.896429 -4.490862 4.9705496 -14.954482 2.600281 -6.493084 1.4059191 -5.1369042 6.0700607 3.40901 1.610605 -2.7203145 -4.9094987 2.306187 -0.30340877 9.764698 -1.8581475 -6.8356338 -3.7817578 -1.6609712 -1.7206556 1.6244886 -2.2604792 1.5076087 2.9204109 -0.34882778 -2.0565941 -4.2881956 7.3780394 7.5001664 0.874179 -2.031029 2.3786757 2.7720861 -3.6765754 7.914846 -3.4080405 -7.100483 -3.6297345 3.285615 -5.524664 -2.0441933 -3.0903769 3.8979545 1.7465844 5.1545773 -4.4122953 7.0542264 -3.4909225 -5.0268316 -2.03927 1.3617307 2.7949471 0.33002016 10.377768 -1.9523236 -0.44699395 5.40928 -4.616941 -6.243315 2.9950323 -2.3939192 -0.33992603 7.541902 4.701767 0.4913258 -2.530593 7.0903497 4.8685684 6.211738 1.5044231 5.651519 -1.5707114 2.2364492 -4.1868687 3.096425 0.46489155 3.7735567 3.225013	8(R)-HPODE is the 8(R)-isomer of HPODE. It is a HPODE and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of an 8(R)-HPODE(1-).
91972228	9.79154 10.950859 4.024577 -21.714767 10.058441 -12.102135 -9.054068 20.9911 -19.375402 11.8327875 14.933589 -34.900265 0.074780375 -9.828908 -8.639598 -10.012842 -8.387882 19.634878 -28.916883 -4.214616 -20.135511 -13.844664 -3.0682123 -46.55516 -8.742144 35.82822 1.2299728 30.66881 -18.363468 -17.05559 6.2764025 -16.247 -3.1651156 18.789577 22.51425 15.660486 -24.488836 49.44373 -12.062324 23.754381 -11.045422 -33.956745 0.34811795 -4.142461 -33.104324 -2.2013912 -11.070055 10.7872925 -1.1957619 23.136265 20.58634 10.692064 18.94491 17.549276 17.246082 -24.926638 5.69475 -2.1651797 2.6415806 -9.23676 -7.2341127 -38.232098 2.5954676 45.404068 24.727493 -3.2805264 -4.291178 -2.741435 9.904096 -10.99725 -3.4203157 -8.06961 -13.681565 20.498411 -3.0334327 -1.2597404 -0.97394377 20.335249 4.455214 3.2144086 -24.639133 -6.8689017 2.8856552 24.891502 7.348046 -2.8387358 15.100584 8.252733 42.526505 -22.688753 12.460921 25.205992 21.037079 -8.179778 1.369406 -2.4964728 0.6183314 -1.0392134 17.480297 26.67065 18.525412 17.580608 -19.61744 -1.1431215 -25.674927 20.662758 4.364519 7.1510057 12.6087265 35.756477 -15.304082 20.561913 -25.289425 -4.62721 8.816698 -6.397625 -1.384045 13.228146 22.69628 34.70442 38.672947 17.403288 -29.172955 -1.7928311 11.974546 -49.783813 24.316525 36.00355 3.7585182 19.863499 40.76304 -25.70737 -14.03829 14.188856 23.76247 -9.183851 22.397268 13.024226 44.579903 -5.328435 -25.527082 4.1796155 3.4745557 18.028652 35.95915 -46.25954 -18.223686 37.669994 -26.19405 5.9425745 10.200391 -0.247784 -22.389002 7.280411 -19.248283 12.8562155 23.453262 34.62645 49.17249 0.046185847 -34.127304 7.4212923 -22.171782 -27.16075 23.658083 5.714041 19.43767 33.366585 -14.379591 25.370714 11.084473 29.03231 -6.3242803 2.074223 -10.434251 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.679013 6.1405954 -15.998972 4.1956115 27.38249 14.974196 -4.0425262 -0.38273376 22.379944 33.37797 6.8802624 43.21883 -12.412924 -2.2986271 -3.5300677 7.7394705 -1.6314607 25.688986 19.982227 6.292586 -23.827549 -3.5248463 12.710841 11.6681185 8.218204 -30.77479 2.4488654 1.7330154 -2.0152352 1.358969 -11.74935 -4.8594823 19.355433 -33.684788 1.2506992 -4.475173 -26.430935 -7.2861423 27.29464 -16.338314 -10.181254 15.246823 -18.275742 16.109718 -62.262314 4.5724635 -20.453314 -0.8468215 -24.172844 28.727448 -1.2093527 4.106685 -20.44462 -12.252799 0.32929143 1.1403067 39.06236 3.7323 -12.927413 5.4476194 -6.431971 -15.100656 9.414671 -6.021456 11.275308 12.405604 9.793447 -9.887325 -12.772087 23.599451 21.60639 -3.6354156 -7.2148166 13.311843 4.16517 -7.642761 20.31781 -30.319155 -28.045527 -14.182134 3.0925162 -20.398563 -2.2035382 -14.514716 16.505426 -0.6834605 1.3463252 -28.42162 27.79796 -11.104432 -21.16345 -15.0632105 0.6807629 5.3862233 3.6934686 35.64136 -15.832312 -19.27981 23.192581 -18.005535 -18.714657 -9.440821 -10.583373 -10.169741 30.277317 8.862137 2.7115219 -2.225266 24.677147 20.792147 24.538626 4.8682117 22.472448 0.12679356 10.286092 -27.424929 22.93357 -5.278691 15.568232 20.991774	(2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoic acid is a C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate.
15450	-0.055082455 1.054174 0.40956163 -2.8870428 -0.3885765 -1.6505284 -0.467032 1.1083211 -1.6226642 1.334007 1.2899437 -4.5191364 -0.8135135 0.62471396 -0.6404404 -1.2846979 -0.861083 -0.45245275 -2.9505668 0.4187327 -2.9742184 -1.548198 -1.2115685 -3.9833658 -1.2083777 1.3669698 0.3465151 3.8233807 -1.7275192 -2.0665913 0.94579756 -1.7139134 -1.4757799 2.302197 3.6226807 1.9416243 -2.038106 3.4042344 -2.0113502 1.7629352 -0.4625949 -2.694769 -0.27159566 -1.0564742 -3.8201673 -0.17457253 0.093618214 1.322674 0.9326855 3.3238897 1.6017642 0.5677794 1.5394464 1.3855423 0.6943581 -1.935193 1.3316462 -0.44568717 -0.27761415 -2.0547087 -1.4709677 -3.8366504 1.8820074 4.419561 0.8502263 0.24781601 0.9587223 0.32750237 0.0046504494 -1.1800265 -0.4435445 0.97243935 -2.6404183 0.8633343 -1.196432 -0.6559484 -0.8786599 3.0276756 0.7208138 1.0773802 -1.8156815 0.47463182 -0.72909904 2.0713978 1.0541221 -0.6662399 1.4098859 0.54304886 5.0188675 -1.8343444 -0.50500226 1.1104509 1.1975607 -0.8820143 -0.03322135 0.8856889 -0.42142594 1.2887101 0.4326498 2.3707948 1.3085321 1.1661808 -1.7214074 -0.008376401 -1.7422577 1.3456776 -0.38383874 1.5117186 0.5536177 2.5859997 -2.1281765 -0.0064751357 -3.0252907 -1.037995 0.34029502 -1.0418804 -0.11250253 1.7567741 1.0311626 3.8484588 3.0545828 2.304797 -2.199692 1.0009705 -0.074405774 -4.2030554 3.04298 3.707599 -0.43278974 1.0920875 4.6556706 -2.375987 -2.5430357 1.4448584 1.6357758 -0.69723874 0.83732146 1.4024317 5.5352383 0.21793945 -3.509769 0.35325474 -0.42492482 1.854761 3.1959503 -5.142273 -2.1456532 2.9912162 -2.8517823 0.68593615 0.57315576 -1.0822232 -3.2441306 2.1376579 -0.89670366 -0.06797078 1.3454151 3.0471137 4.358423 -0.5045931 -2.6773012 0.44741327 -1.7936165 -3.0924363 1.4491013 0.30425632 2.5567415 2.5135956 -1.4274893 1.5047662 0.6291831 3.5826602 -0.4146759 0.58312327 -1.5549814 -1.619747 3.5224752 3.0488052 -4.768372 -5.3353047 0.51373667 0.15147473 -1.3721106 0.88068247 2.1648035 1.3214879 -0.26151752 1.3037965 1.1756608 3.347913 1.2561439 4.2361054 -1.0652335 -0.32460427 0.2279654 0.22547962 0.65453607 2.2607932 1.5585835 0.8922205 -1.2295029 -0.030833855 1.4201434 2.8014154 0.30410498 -1.9667009 0.58476853 -0.26677823 0.3823841 0.48395693 -0.44608244 -1.0591128 -0.28432885 -2.6556263 -0.82402426 -0.12905273 -1.9392864 0.4091723 2.1870787 -1.260841 -1.4173744 0.7071356 -1.5433794 1.5345548 -5.4850917 0.20908529 -1.462435 1.1465473 -2.1506996 2.136487 0.5459288 0.9641865 -2.0813472 -1.3372376 1.1283952 -0.54068565 2.802709 0.13315837 -1.1487331 0.07649418 -1.4976279 0.0316066 1.4558978 -0.72301066 1.9979184 1.4299554 0.19273594 -0.6487399 -1.7546899 1.1369883 2.2655632 -0.1386481 -0.16682315 1.2162058 0.5643308 -1.5777181 1.5487524 -1.7198794 -2.135523 -0.03825845 0.30873084 -1.5355097 -0.9177935 -0.13964018 2.0848188 1.0862318 1.3998873 -1.2089168 2.219792 -0.7394237 -0.88096315 -2.179135 -0.33939302 0.6731534 2.2241929 2.8097613 0.39136726 -0.3247892 1.6301112 -1.5693512 -2.8412604 0.14275569 -1.1230174 -0.16919668 3.6728883 0.18680435 -0.6467751 0.06807965 2.5046647 2.1025631 2.5883977 1.29716 2.505983 -1.8472137 -0.16025162 -4.0841174 0.4006568 0.039480083 0.82787263 1.9304003	6-methylheptan-1-ol is a primary alcohol that is heptane which is substituted by a methyl group at position 6 and a hydroxy group at position 1. It has a role as a mammalian metabolite. It is a primary alcohol and a volatile organic compound.
6433396	5.511784 5.547717 -0.8045809 -1.4870635 -3.4146056 1.5474353 -4.626667 0.16107498 -2.7862277 2.0564475 7.6583085 -3.281509 0.46544793 5.0791626 -0.93937093 -0.38098022 5.1958303 2.3664753 -1.1206012 4.779918 -3.8618648 3.838227 -5.9420104 -2.9489968 -4.5216146 -1.1446487 -0.8335018 6.2416477 -1.0493754 -2.0792048 -0.79203 -1.4958547 0.6133334 2.9341214 4.6241326 -1.6014247 3.3852298 1.258272 0.35018453 -0.3633338 -2.3842769 -1.4537417 3.7657435 0.9593998 -1.5837647 1.5580456 2.9884043 -4.160879 -1.8407302 -4.615917 4.661819 -1.6479622 1.1336969 0.90657574 -0.6674299 0.9881746 -1.8399619 0.08315544 -3.7108395 -1.1116803 3.4569852 -1.3066932 -2.1318717 6.6808167 0.5168866 0.62053144 -1.0769366 0.039028484 1.3114527 -1.1838541 -0.551526 1.1671214 0.07200618 -1.8807498 0.7016935 -0.45127955 -0.9508237 5.899471 5.7308483 1.7209358 -0.94968724 -2.8481808 0.73147845 6.784093 -0.2870344 -4.8598933 1.0230572 -1.1894253 9.023853 -4.9585614 0.9124096 -1.2909758 0.6109943 -0.19395906 -5.9308767 4.5340323 -1.9115539 -2.4451637 -1.4832284 1.8776555 2.8309784 -2.4663904 -4.5219555 0.2219623 0.2033988 1.4596127 0.14579903 -1.7877324 -2.0918713 6.662966 -0.8010411 0.6401833 0.7567305 -0.6420516 3.2989402 -1.5774149 -3.9741056 -0.42202362 4.1928873 2.6485934 0.9272071 -1.3635516 -2.777095 1.2299093 3.2020957 -5.5034103 5.0934834 3.8371897 1.2770973 4.41501 0.5740837 -3.2485967 -7.0085154 2.276879 4.168895 -0.57410294 5.725909 0.13022487 2.818566 1.3113321 1.008469 1.556442 4.4986553 1.93721 2.3440387 -0.5623306 -4.1887136 8.320916 -0.10792351 0.48960415 -0.6768293 0.08365381 -3.0443249 -1.5424262 0.14503688 -0.43848577 0.4110281 4.241448 2.1908443 0.014379051 -2.350641 -0.5004144 -7.2400894 -0.3865213 -2.9806461 -4.88381 6.054638 2.296921 -3.032368 0.34467605 -1.7396517 -0.8278819 2.788522 -0.8290119 1.4541714 0.81138 0.41277605 1.6651086 0.2602833 2.782507 0.4083296 2.189562 -1.4405937 -1.5515249 3.2442257 -0.8694431 -2.5387797 1.3795346 0.1470236 2.1868968 5.9412446 3.7613735 1.6382618 -3.1555262 -1.6703215 3.1589112 2.3256595 -2.3760366 2.1296728 3.5475943 4.765972 0.2939217 1.9902234 0.8281047 4.1879854 2.2332342 1.7362193 -3.8596432 0.94637036 3.400801 -0.15641958 0.61056757 1.5702195 1.0467376 3.3589635 -0.48919111 1.9898106 -3.7133996 -1.8667591 2.5257297 5.155553 -4.6745987 -0.6039381 -3.7456892 -3.7595725 -1.7881386 -1.1372529 -6.0754457 -0.43316367 1.2787801 0.60750526 0.6593406 3.8527224 0.87549573 2.4211335 0.8837164 0.29604435 2.6561072 -0.76811206 -0.15430999 0.64541674 -8.317168 -4.091464 0.17104726 -4.3408575 -0.5167993 2.071562 3.1566367 -5.2542095 0.46502227 3.9690733 3.7543447 6.757597 0.6483292 -0.38932624 1.3251033 2.7913332 -3.2692325 -1.4267919 -4.304447 -0.9350156 1.40104 -3.556573 -1.2201325 -4.71486 -2.7197564 -1.1375797 -1.131407 4.227577 1.408602 -1.2289351 -0.8650204 0.9272755 3.4383757 4.389355 -3.213921 0.22579649 -0.27586642 -4.9262447 -4.286166 -5.017315 -0.8836098 -6.2234416 1.0919693 1.4659979 -0.9935603 -3.4301677 -1.7337153 -0.878647 0.9812486 1.1282427 0.48898444 5.031896 -2.7156856 3.8147204 -0.8765709 -1.1041673 0.11986102 -0.4821983 0.040061116	Quaternium-15 is a quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has a role as a disinfectant, an antibacterial agent, a hapten and an allergen. It is a quaternary ammonium salt and an organochlorine compound. It derives from a hexamethylenetetramine.
5324512	-1.1761845 0.98527 -1.9308457 -5.370709 -3.8438537 -6.2297816 -4.2253666 4.4754405 -0.9152997 4.8128905 8.8902445 -8.539267 1.0562614 8.32439 5.943375 -5.839247 7.306607 -0.9704523 -13.42824 -0.8278453 -2.1391647 -9.879823 -2.1356838 -7.117352 -1.350604 0.22981837 1.0823733 13.652497 -3.2622313 -6.486614 -0.5030594 -2.9768682 3.772427 4.469502 5.980357 4.1057243 0.15107925 5.230755 1.7903652 -1.0180962 1.2117676 0.945883 0.8158226 -10.104829 -1.7378013 -0.83897704 3.7438717 -1.8268714 2.0689137 6.6659765 7.363399 -2.7676535 5.785655 7.269912 0.8375443 3.374849 -5.6139197 -3.3196642 -1.9627442 -3.3699791 1.5918934 -4.175988 -0.8263633 7.2138004 -3.6466997 0.9898362 4.2530546 3.061845 2.871005 0.9338666 2.3778822 -0.04525824 -8.053594 1.0570592 -2.404788 -4.5985417 -7.64515 10.118202 7.44638 4.942194 -3.0152578 -3.4591784 -1.1982429 4.2171164 3.0742831 -2.714135 -0.63131106 -3.9021654 9.416147 -2.951373 -0.96196866 -2.6945126 1.9898031 0.57179606 -0.50635 1.1004938 3.6383703 1.4254661 -2.3271477 -1.7175484 2.204293 -8.343826 -7.6766014 -2.6784275 1.6012672 5.2052145 -0.44046643 -4.786942 3.5925074 2.3328547 -5.7620273 1.6470839 -6.696054 -2.992874 5.1475844 -5.0816383 0.013287909 0.94875 4.7532024 11.896202 5.741281 1.4584548 0.19184679 -1.4578559 6.896641 -13.144919 9.751446 6.645563 -3.8383172 6.5026903 4.270344 0.06495826 -10.6765 5.239476 11.996151 3.4512353 -1.23242 -0.23510903 11.353892 10.600614 -4.5123315 -1.7354941 -2.6766562 8.057329 9.61171 -14.247967 -3.66519 3.7273088 -9.723698 -1.761315 1.2914257 -2.3626962 -15.335363 5.202718 -0.19954833 -1.7710397 5.6965976 5.273833 7.537813 -9.670806 -7.594992 3.094303 -0.26905215 -8.293437 5.8584676 -0.82319677 10.096762 9.968854 -8.188991 -2.8114452 1.9499524 9.793501 3.2770395 1.3983734 -3.1149454 -3.754152 7.138854 4.6258 -5.5061846 -1.2554989 2.5592992 -1.5726192 -11.560941 -2.3250415 4.414352 0.82812893 -10.207401 4.4995146 0.61309874 1.6360065 6.750906 5.042155 1.7730576 -0.74128413 -0.6795551 -2.1164649 8.380377 -1.0374348 0.36071557 1.6345307 -0.33165738 -4.1626725 1.9660354 7.9446797 -2.851384 -2.3457627 2.908711 -3.1655445 4.953459 1.8179989 -4.138078 5.227621 1.8080832 -6.3284903 5.5325017 0.50636303 -0.007624939 1.2285289 0.67214906 -0.8248824 2.1011548 -2.053139 -8.401775 -0.58472013 -8.268561 1.9757047 3.670391 0.5006784 0.98068655 -0.26673034 4.120911 8.071242 0.1121158 -5.0606804 -1.1073967 -0.24385321 0.33721656 -1.348376 -4.932403 -7.2059393 0.8252602 -1.1408296 -5.686624 -0.4712683 -0.09045434 -0.853017 3.1553297 0.89895624 -6.507165 0.4761551 3.8293328 3.642365 1.503123 1.8644935 -1.9037583 -0.6063993 6.049509 -4.4176116 -0.6866963 -7.818468 -1.69707 -7.981797 -4.963353 4.0229583 -5.2122684 3.1437695 0.17125073 1.2363437 3.9809542 1.3084943 1.1224093 -5.3879995 2.662998 10.840483 6.8272953 0.9259912 1.2260846 7.295921 1.315708 -1.1426796 -14.037247 0.35028568 -4.73956 4.836772 4.4923997 -3.4260454 -0.9698111 0.37119776 10.109447 4.889991 6.810795 1.4083662 8.734546 -0.39239562 -0.21037742 -9.254445 3.9289966 -1.1018496 3.6063929 4.6542587	Fukanefuromarin A is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by a hydroxy group at position 7, methyl groups at positions 2 and 3 (relatively cis configuration) and a 4,8-dimethyl-4(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a furanocoumarin, a sesquiterpenoid, a member of phenols and an aromatic ketone.
11850	-1.8584616 6.133238 2.1509817 -3.5909748 -3.0600095 -7.158922 -3.2426116 1.2162309 -0.91528475 0.9630039 3.5402343 -5.6163692 -3.1471815 2.4998116 -0.21554619 0.660269 -0.75146645 -1.9312615 -9.308567 3.4906712 -5.2740126 -4.7875376 -1.9197352 -4.1678834 -1.8843522 2.6663086 1.5541561 2.4525661 -1.1550417 -5.768627 1.8022113 -3.9423735 -2.0764163 3.3061278 4.858164 3.396349 -2.2459593 4.1858873 -3.1232746 1.5545924 -3.2753844 -1.3611789 -1.464252 -1.8413349 -2.5059042 1.3065779 -0.26365364 4.1297464 -1.6771791 6.3578744 3.5404425 1.105486 2.2687776 1.2694622 2.6238983 0.27721524 2.9399676 3.5811627 -1.8687906 -2.5129473 0.087862074 -5.1311774 4.886523 4.4933605 -1.2816298 -0.68681073 3.507817 0.2719337 -2.6801252 0.6105507 0.7622087 4.3137517 -2.4479754 0.5903444 -3.1610827 -0.18229316 -2.6860237 2.2893412 0.841028 1.9147258 -3.147434 -2.8812969 0.40838557 1.752131 2.668978 -3.7692256 4.1342683 3.2508187 6.465668 0.33018047 -0.41820574 -3.8861961 -0.45531407 0.60887766 2.7660828 4.1878214 -0.28274977 2.29367 -2.4056659 0.60663706 3.554616 0.4220582 -3.7109354 -3.9424493 1.048616 -3.201676 -3.4597619 6.1160836 0.08037727 -0.15229446 -1.7032113 -3.4119363 -2.781326 -1.7538536 3.519373 -2.408025 -3.7162075 2.5391529 2.3923159 3.4712224 2.0655959 3.2718675 -5.9486227 0.40930796 0.88848066 -1.778267 3.4780226 6.273448 -3.0805418 1.2307291 2.0390053 3.1943517 -3.5727844 2.5397546 5.8466864 -1.5502197 -1.57054 -0.59114677 8.386399 0.18301421 -3.6967468 -0.7255467 0.83463573 3.1526687 6.6003647 -5.9686017 -0.76123154 3.2256107 -1.8865374 1.443711 1.2827795 0.25215355 -6.91898 2.0808525 1.4496334 1.412086 4.0900555 4.1822 5.7568917 -1.8752323 -3.4350326 -0.45965296 -1.6243818 -2.7507622 1.887727 1.1792855 7.2172294 -1.3552887 -0.45484564 3.9186954 0.5327381 5.205202 2.091129 -2.7482567 -3.304168 1.5007939 7.2027946 6.793516 -3.0786383 -5.5810957 -2.9684749 -1.6109238 -5.146563 2.6113315 2.2107847 -0.53652066 1.5909238 -0.12580517 3.5355396 2.496159 2.464013 3.923442 0.1296157 -0.78401977 1.689657 2.413653 1.7945046 1.7859727 -0.24983472 -1.2726213 0.66994697 2.1406941 2.9571128 1.8339269 3.9199774 -0.7487157 -2.4125514 -0.426718 1.3019981 0.40793115 4.460728 -0.8762011 -0.60733896 1.4507608 -1.9343855 2.954381 -2.1368828 1.0973412 4.07479 -2.9524994 -1.1421235 0.412273 1.1080031 3.7429614 -4.332029 -0.96972525 -2.427042 2.8647966 -3.0703292 3.4277413 0.7384206 1.6152263 -0.98065394 0.63045156 2.7897782 -4.104273 1.8267667 1.0039648 -4.6918306 -2.5686774 -0.48226798 -1.1256361 1.5993031 -1.7922037 6.7950826 2.0204477 -2.9294486 -1.4050072 -1.0836235 2.4758034 3.8510768 2.2000852 0.21838298 3.8108668 1.22572 -2.6052313 1.6379875 -2.5057807 -1.9030511 2.6290956 1.505579 -2.5825984 0.44764727 -0.42595965 0.5429124 1.1768966 2.5825062 0.23129845 4.237443 -3.419449 2.399959 -0.6106174 -4.744329 -1.2024152 6.5108833 6.5757165 -1.4468699 -3.6292605 1.2389688 1.0380676 -0.58695364 1.1612589 1.0101612 1.2671839 7.3178797 -1.3051744 -2.4997396 1.2341341 5.3409123 2.346831 2.1753519 -1.2569926 6.6640854 -6.2516565 -0.93201053 -6.166063 -3.241462 0.33597016 2.9662282 2.5884974	Galactitol is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
4882879	0.2781048 10.634407 -3.572873 -6.6599293 3.7987115 -6.1560493 -14.4890175 6.3805265 -8.196682 6.184071 8.272922 -7.440131 -0.16868341 11.669374 4.246134 -4.478945 4.097143 2.2394161 -10.134069 6.2374015 -8.389591 1.5284439 -4.687853 -8.748702 -1.9392604 -0.9502172 -1.2232126 10.45567 -3.4476283 -5.077057 -0.8511558 1.8864653 2.9784744 4.7471976 1.1144443 3.7279668 5.806399 2.5057893 0.889552 -3.2709684 -4.9655576 3.1420848 5.3762474 -1.4048244 -5.057585 -3.542308 11.650676 -6.747818 -1.47045 2.7639694 8.199271 0.6587214 4.8402934 2.4704528 -4.854287 -0.3007412 -3.3531833 -4.9468346 -9.241728 -0.31097803 1.7666655 -1.2171702 0.15511075 4.4313374 -1.698287 2.7062209 -4.3520403 -1.0318366 -1.3026305 4.279965 -2.9073992 3.396152 -4.8373637 -0.23586985 -2.2994542 0.75298953 -3.2612746 10.752498 6.9246507 8.877664 1.004549 -5.018038 4.060742 1.6398658 -3.5438688 -2.6539857 4.612393 -3.75595 12.119855 -4.5238047 -3.2139065 -11.331179 -1.9868357 0.7703515 -0.13772085 2.805379 -5.2443347 -0.036710605 -8.890002 1.426488 -4.6879487 -5.860232 -7.6681466 -4.3252425 5.985177 1.8392386 -0.2756552 -5.8127694 -0.30986005 4.463662 -4.3874583 -6.3722434 -5.9480953 -4.5562763 12.16016 -9.070912 5.280391 3.8018417 3.9611857 9.300371 2.1582248 -2.4778767 -9.876916 -0.13974993 13.809955 -9.00527 10.317804 8.06424 2.1481686 2.4328837 7.4573445 1.7522736 -13.662464 4.98139 10.922101 4.1342344 -2.5077703 -7.86406 2.1892788 7.1635427 -3.4074981 -0.66731584 1.3971893 8.400057 10.840822 -7.583507 -3.7940912 4.7154717 -12.161917 3.3227332 13.360893 -6.074073 -14.634035 1.9311304 -3.0400195 -2.0267482 3.5713146 0.7961335 3.510153 -12.228078 -1.1568015 -2.543894 -11.248839 -4.6428084 3.6480398 -7.244965 15.768233 3.6257193 -1.0315922 -4.4632673 -3.1549528 -7.2502317 11.158556 -2.919055 5.3683305 -5.8347344 2.9323423 -1.3500758 -7.998844 0.5339206 10.564815 0.22294393 -3.9107652 -0.85742563 8.818129 0.6986228 -6.2140946 4.3017015 -4.4104815 0.010059752 15.10881 -4.462907 -1.1926899 -5.6013265 -7.4821844 -3.1558397 0.88703054 -1.4149469 -0.07026547 -1.2963827 6.597259 -12.683514 2.054437 3.9357228 0.6995085 6.4046335 1.5724608 -1.6913509 10.132444 6.5079417 -0.4670758 10.720161 4.4671245 7.1281915 8.252998 3.9973772 -2.2724528 1.7385447 -4.9818277 -2.6000335 6.5138435 -17.795515 -9.237687 -7.298034 -9.751794 0.39169955 9.634306 -7.4729695 1.818414 -3.4548664 -3.8524764 8.04951 5.122302 -3.6736047 -2.119619 3.5597017 -2.9669492 1.369254 5.0375586 -0.88508224 0.5525377 -10.654703 -7.745279 -0.5574824 -2.781047 -2.8014028 6.191431 1.5461606 -6.893026 3.2204897 4.867936 7.5168457 9.766979 -1.9350643 -7.1218467 2.9695153 7.084347 -8.364974 0.18905291 -10.519524 -4.011473 -1.5815072 -11.210003 8.048207 -9.739039 -2.647843 -7.0301185 0.8823736 3.1008825 9.095993 1.0013586 -0.42759833 2.3523302 10.318103 18.124607 -9.086171 3.7913418 3.473305 -3.0381029 -1.7431465 -8.070921 -11.392803 -5.179432 9.088169 4.2973 -4.6475058 5.6502943 -3.1324031 4.77897 -3.5363436 2.4241943 1.0092797 9.589008 -4.0562544 2.617933 -6.986998 1.7506953 2.092729 -1.9259944 5.0641327	N-(1-benzylpiperidin-4-yl)-2-(pyridin-3-yl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a pyridin-3-yl group and a (1-benzylpiperidin-4-yl)nitrilo group at positions 2 and 4, respectively. It is a member of piperidines, a member of quinazolines, a member of pyridines, a secondary amino compound, a tertiary amino compound and an aromatic amine.
13270883	2.0845664 4.4455442 0.67136115 -3.263153 -1.5391676 -3.8691492 -2.475935 1.8073679 -1.451221 2.373023 3.8628376 -3.5726836 2.0163088 -0.63698196 -1.6268306 -2.2397246 1.5988841 0.7974044 -5.548597 2.170561 -2.1085327 -2.1130893 -0.22203541 -3.5114627 -3.0163236 -0.72578627 0.8846115 3.5626516 -3.0338843 -3.766923 0.27206016 -2.78914 -2.0363915 3.272634 3.4988015 1.5716889 -0.70554113 3.9734197 0.7054111 3.1299748 -1.3161663 0.9150982 -0.5361538 -2.7655032 -3.6751337 -0.9449581 -0.9128196 1.5516562 -0.93686795 3.5370486 4.094565 0.92225647 0.91707504 2.817144 2.743569 -1.2562413 1.1913449 -1.4454676 -1.2632027 -0.10907075 -1.5091817 -4.3016477 0.9656829 5.8298182 0.2695525 2.2215083 1.9766655 -0.68512106 2.6886065 1.6593723 -0.26609465 0.87072754 -3.701949 2.0193017 -1.8573209 -0.11455831 -3.4961042 3.2084868 0.49856502 2.419815 -3.7590172 -0.8606827 -0.4323429 2.4543056 1.358102 -1.3003227 1.2561643 2.9124012 6.6128263 -1.9900026 0.22836004 1.565034 0.49620426 2.1820297 0.536942 1.2239624 2.5173948 -0.45571768 1.7036705 0.80053264 1.4065337 0.22008325 -2.0864844 -2.0940785 -3.7618196 0.3158576 -0.3690729 -1.4635531 -1.3663975 4.372056 -1.5702938 -1.4163721 -4.32233 0.3555386 0.12104215 0.58383715 -0.7343135 2.3923926 2.1558745 1.990109 3.2534103 0.34856248 -2.3507595 -1.6048157 1.6065571 -5.058366 4.685616 4.8120627 1.7138388 3.1010525 5.353863 -0.08628026 -3.9151802 4.381282 4.2705345 1.2155447 -0.11640325 2.1241333 6.53642 1.5866939 -2.2768104 0.602208 -2.2082636 1.940699 5.4022746 -7.830528 -1.1717535 2.9316287 -2.4187768 2.316726 0.35599023 0.9366826 -4.609035 1.6205139 -0.34937733 1.2118373 4.048781 4.870627 6.6518316 -1.644625 -7.026839 0.95909965 -2.5427463 -2.9986715 1.6338831 -1.5474157 6.555817 3.9629588 -5.1834006 2.4598067 2.4561107 5.5598702 -0.15784796 2.2869878 -1.3137422 -1.4324315 7.2548327 5.239405 -4.498605 -5.636942 2.042164 0.12962495 -4.094554 1.8003181 2.8546183 1.0430253 -2.362763 1.589154 1.092006 2.6926575 1.6483743 5.9335275 0.5689132 -1.3684375 0.8627368 -0.9011356 2.667616 2.049884 0.34961072 0.82418597 -3.1033175 -0.64975226 1.0103493 3.2347078 -0.12678334 -1.0765748 0.774935 1.7997589 1.8008902 3.5679035 -0.6143016 -1.1046832 1.7881154 -2.6044836 0.82361037 2.0967536 -3.4339666 -2.0818567 4.707899 0.5875473 -1.0965513 2.9777012 -3.2440612 2.941614 -8.188732 1.4430144 -2.0988965 2.8614426 -2.2253413 1.4116637 2.880841 1.9452229 -1.6385118 -4.2610407 1.437477 2.0674405 4.848551 -0.8702556 -2.2698379 -1.5154768 0.30695823 1.1813691 2.0985594 -0.6167439 1.3186057 -1.4916914 0.8174077 -0.78439367 -2.1293516 1.5083258 2.847546 0.7733244 -0.4221389 -1.0722216 0.10398535 -1.2098577 1.9142222 -2.2052298 -0.29938793 -0.29536435 1.2848535 -1.9199848 -2.1345563 -2.8618608 2.520273 0.5848712 -0.20075195 -0.3011348 2.9691753 -1.7171509 0.03711465 -1.5701593 2.2632496 1.5853611 3.7762392 2.4499962 -1.363555 -1.9608362 2.4108973 -0.705278 -2.8316505 0.061123744 -1.5603623 1.8998922 4.2204156 1.6942538 1.8576934 -3.1261604 2.3760867 1.5162547 4.6958957 1.4942513 4.588506 -1.9402037 1.4006984 -4.717998 0.44423822 -0.13483137 1.171772 2.9023712	Diethyl 2-hydroxypentanedioate is a diester obtained by the formal condensation of both the carboy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-hydroxyglutaric acid.
46173335	-3.1396515 5.0268197 3.7131472 -0.6687944 0.6465749 -17.103733 1.5871806 -0.49723873 9.245246 4.748176 0.72172195 -4.85877 -8.05261 4.042367 4.1994367 -2.3346112 3.7435951 -7.469357 -19.032188 9.2442 -5.7120695 -12.96144 -10.191198 -4.5486383 -6.3237376 2.4204195 2.516078 4.8144107 1.1957726 -5.229105 2.4382598 -2.2936668 2.5181003 7.8551154 14.205319 0.31919464 -5.1036463 8.501863 2.4763753 0.012946047 -9.118747 2.543552 -1.5496519 1.4213302 -2.713145 0.37169647 -0.23812968 6.3528476 -1.2637283 18.109169 6.8060346 -3.154035 9.356445 1.7848343 12.663058 -0.4723969 -3.6923623 8.208965 -3.5940623 -2.1836765 4.244692 -6.0800233 1.2782645 4.3543663 -5.766287 -0.0476799 3.9706078 3.6198795 -0.89241326 -6.20096 1.003855 4.152595 -9.319121 2.6939063 -0.4064774 -5.835586 -14.927587 8.698119 -0.45921963 2.0223222 -8.350821 -6.6125813 -4.909466 2.9065578 4.758981 -2.6934354 8.474121 2.3160722 6.883705 -1.8039218 -0.57732236 0.5824272 -0.32445428 3.4998698 -2.661765 -3.7442005 7.1695795 2.586196 -0.334382 -3.786551 8.432324 -0.48006314 -12.111127 -0.64254725 8.475103 2.6207674 -1.2848115 1.4273591 1.7545353 4.2680163 -6.867363 4.6992874 2.9855316 -1.2059178 13.371364 -8.800778 -3.0621607 4.287428 9.127062 7.121498 8.313452 2.788647 -10.220259 -3.1165133 6.219356 -15.932719 14.352723 7.077154 -10.329008 6.63253 0.6204085 5.020973 -11.051729 14.345952 17.596436 3.338394 4.934262 -3.0967412 14.577526 11.4811125 -6.5870442 -0.53242326 3.8216598 4.975632 18.712065 -6.2421136 -5.8398833 14.223496 -11.016357 1.6072304 7.311959 4.040301 -9.092136 3.0181282 0.59693253 4.352602 16.085346 8.383563 16.814129 -3.6230588 -15.700452 0.740235 -7.681694 -0.7433493 5.459917 -2.998306 22.838581 6.6228147 -10.391554 0.6706083 6.47764 9.791882 7.254513 -2.1832902 -2.7710018 -0.06768961 11.967856 11.564175 -2.028593 -2.537841 -8.739688 2.2744708 -8.180031 0.01692684 0.73372716 -3.679265 2.177332 -7.1062818 4.1716595 -0.062789716 6.017091 4.9907207 1.7866348 5.9614654 -0.57226926 6.716626 1.5794871 0.8656913 2.5242646 2.6390572 -0.07386413 -1.5724484 4.585147 11.179486 4.3024716 -0.96913743 -1.0506713 0.5919589 -0.20135608 6.7108254 1.7024556 -2.00003 -5.8698997 -3.1746678 -4.6031904 7.158182 -2.042668 0.41971603 4.420447 -5.4854 -1.8623804 -0.100658 -0.8083956 8.768458 -3.6786127 -8.217452 -8.746753 2.4738708 2.2582278 5.1573954 -0.7360716 2.0290096 1.5802412 2.1700146 -1.495056 0.6830704 8.42361 -0.845539 -11.308852 -4.533457 -2.1649222 -1.0149643 -0.9141285 -2.654637 6.670072 1.6033287 0.68556 -5.365323 -3.2545419 -1.3219259 3.5651116 2.7153432 -5.32582 5.745439 5.929149 6.8801017 0.2239996 -13.511743 -4.7147923 3.4957092 -5.491384 -5.519518 1.9998126 -1.7163633 1.7592938 -3.3536882 6.1960335 5.45644 9.421736 -1.3821018 0.70511955 0.5321728 1.1128435 0.6552627 12.8546505 11.385774 -0.81362414 -5.869765 5.9488516 5.855652 0.19788206 -1.8861246 2.0820668 0.4914484 8.834609 -8.596953 -5.292567 -2.619269 10.753326 3.5604792 5.090662 -6.07226 14.679565 -1.9879532 3.1365263 -13.987175 -2.2183318 -3.1185095 7.48197 3.4622927	Beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+) is a primary ammonium ion derivative resulting from the protonation of the primary amino group of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. The major species at pH 7.3. It is a conjugate acid of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine.
29	-0.7945504 2.1599162 -1.7322938 -0.60826814 -2.0398028 -2.5550187 0.093293905 1.2467943 -1.6868236 0.834607 1.8511814 -2.6460164 0.47325465 0.14193185 -0.6896168 -1.2495636 0.42924958 -0.30410528 -4.32582 1.8289787 -1.7810042 -2.0952277 -1.0414099 -1.2965051 -1.7497761 0.068044126 0.36392117 1.0720578 -0.6973334 -2.1330662 -0.48164937 -0.81374764 0.84301007 2.2532601 2.280726 2.2340648 -0.20007497 0.7002617 0.63769835 2.2514563 -0.98618007 0.00019678473 -0.20317496 -0.3452897 -2.4904366 1.2595162 0.55131936 0.02737993 -1.6807112 1.0871401 2.0545516 0.7179559 0.07041063 0.84857136 0.8494248 1.1046032 -0.64264244 -0.19925971 -0.1432628 -1.0102494 -0.26577592 -1.1019933 1.4984871 2.428439 -2.8534024 2.409606 2.067989 1.5000044 0.41515228 -0.58875245 1.5492685 1.9970908 -1.4640319 -0.46442997 -1.0562587 -0.34676486 -1.3725227 0.91692084 0.24211833 2.900891 -2.3510923 -1.7249737 0.16098966 2.0616524 0.8168086 -2.0248163 -1.3263451 0.45553774 1.3762679 0.100575715 -0.63450277 -0.43861836 -0.34446692 1.4950465 -0.608698 1.0940921 0.50302744 -1.0349283 -1.5809615 -0.38690466 1.4055636 -0.11606222 -1.0799379 -1.5470183 -0.3110111 -0.8570649 -1.0739288 0.5923741 -0.27375025 -0.50489295 -1.3703891 -1.3189279 -1.73037 0.022909991 0.06649333 -0.37442324 0.5595205 1.5593388 0.95779645 1.9185431 0.03778877 0.19542322 -1.556627 -0.72288185 -0.13947853 -1.5184971 2.661102 2.584861 -1.0673258 -1.0336137 2.3589356 0.53183466 -1.5112925 0.9294981 1.7142074 -0.5340138 -0.1375052 -0.5207575 3.8255072 -0.07613565 0.39156267 0.06557518 0.3899769 1.8500998 3.3181624 -2.5133636 -1.7079445 2.0702682 -0.79604197 -0.28773892 0.9851291 -0.86105233 -2.2413485 0.41580656 0.7517259 0.97625995 2.2275798 0.70916015 1.0668018 -0.6635647 -1.7156339 1.2050878 -0.09181872 -0.757455 0.45067948 -2.250791 3.1733334 1.3108875 -0.84250593 -0.5020735 -0.7967503 1.6362605 0.99499005 0.10070242 -0.20359004 -0.24217114 3.6071181 1.2963897 -1.6986504 -2.669217 1.2155143 -1.2532293 -2.7455525 0.12345652 1.69494 1.1505436 -1.1325867 -0.59909564 1.6042356 0.43600714 2.5039248 2.0593996 2.0762706 -1.4174958 -0.39571968 0.9328288 1.5318873 0.6564993 0.70740205 -0.78120005 -1.862333 -0.25745457 0.82541543 0.7353226 0.42175636 0.29806933 0.88920784 0.20884608 1.8698162 1.0018964 0.59851754 0.7540349 0.40631646 -0.2581145 1.6451157 -0.58552563 -0.7427097 -0.23741218 1.743734 0.07186042 -0.60355604 0.8517474 -1.6145191 1.3822771 -2.601272 0.8461185 -1.8390515 0.37607518 -1.914607 1.524724 -0.08570208 1.7871029 -1.2001108 -0.031107977 0.6213033 -0.033997178 0.55705196 -0.68682575 -0.6806424 -0.982322 -0.628348 -0.42301488 -0.041018292 0.3282268 -0.043607086 -1.2416445 -0.90756917 -0.11530129 -1.6882124 0.6280352 1.8304404 0.64409626 0.17212486 1.5974668 -0.20200154 -0.00050649047 1.4065218 -1.4303387 0.5830825 0.64754814 -0.23593208 -1.5090867 -0.44986364 -0.63326025 -0.22696489 0.15854481 2.4372296 0.23947753 1.6785388 -0.49794173 -1.205737 -0.028702796 0.13804296 1.1284409 1.4787731 0.08921848 0.4379745 0.19063903 0.04497908 -1.0561696 -2.4810534 -0.6321543 -0.38061726 0.87429494 2.4399445 -1.2358342 0.0060759187 0.55674577 1.2130167 0.7441335 2.4333854 -1.8379148 1.533782 -1.3357046 -0.8115626 -0.91796595 -0.27021372 -0.09409295 1.2634037 0.28913358	3-oxoalanine is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a serine.
6419424	-4.323412 5.292797 -6.0279584 -5.122294 0.38557866 -13.34137 -5.2281485 4.977591 -6.929085 4.751818 6.6274624 -12.797958 0.8714528 1.9422574 1.4108157 -0.7207171 2.1149392 0.49499103 -14.275764 8.429614 -9.269183 -7.348965 -3.5760632 -13.443811 0.042472854 0.41022757 1.1896161 9.803832 -7.2236466 -8.739353 -1.4746017 -4.1082773 5.553249 7.651858 1.3564224 6.947391 -0.26458544 5.0617266 -0.82860935 6.310707 -6.0782213 5.0319257 0.6710415 -1.1196494 -6.098749 -3.3723783 7.879849 -2.9342372 -4.705894 6.6853056 10.599161 2.6627123 3.316814 3.4276724 2.1502612 -1.030824 -5.1261787 -2.7195392 -3.51312 -1.8094734 -0.9346949 -4.3810363 2.498187 5.2629085 -5.0698133 5.5183563 3.5212922 0.22481327 -1.2966279 6.253355 3.287272 6.455171 -6.8743286 1.7614739 -5.5788264 -4.4582376 -9.886311 6.509398 7.065586 10.159431 -4.0790515 -8.467973 -0.74473304 4.173356 0.9872135 -6.9522734 1.8513098 2.2636003 13.506338 -1.7299697 -2.8047087 -6.325432 -1.6012219 7.8165483 -2.3546968 3.1848056 1.3191197 -4.472075 -8.904495 0.54718435 2.1710389 -1.9232348 -11.06158 -6.2935123 6.795451 -1.2894671 -3.2389011 -4.3626223 -2.2010095 7.285176 -4.474636 -6.321223 -9.710001 -0.26192632 7.9831905 -6.55268 6.763576 4.1731424 2.9061959 7.9794135 0.13170752 -2.3484654 -8.666781 -3.6102142 9.271447 -7.5359144 12.622668 13.15518 -1.8877332 2.742125 9.580465 2.7488148 -11.797496 7.8296957 9.841516 1.0313196 -3.324832 -3.8399842 9.600223 2.7370415 -3.0223472 -1.3503885 1.4197713 7.522276 18.124441 -10.79702 -3.2222676 8.288788 -8.386476 2.66511 9.377708 -5.237224 -12.320368 2.7849765 0.26551837 1.2263734 10.954773 3.165775 4.712936 -7.3494325 -8.621038 -1.9136779 -8.129766 -3.9635599 5.7483964 -9.256976 20.22943 8.019324 -7.5837183 -6.6027675 -1.96444 1.8194947 11.079974 -0.7749538 2.1471496 -5.79802 12.540548 6.4976277 -10.701618 -4.9630985 9.630258 -2.1556437 -10.258811 -2.2468379 6.983586 2.0635521 -7.4913797 1.0396619 1.5338521 3.151729 13.024491 0.2941121 3.400092 -3.9537013 -9.57151 1.133962 5.297755 1.9428126 0.21828365 -2.454867 -6.1350927 -12.071236 2.6930878 5.876673 1.7569126 -0.62199175 2.9722385 -2.4213197 8.133506 4.73327 1.1478896 4.448806 3.3618836 2.107575 7.1374207 5.542548 -7.833564 1.0406526 1.9936967 -3.8783426 3.6795442 -5.7674 -10.206354 -2.2582865 -16.684921 1.4015816 2.8209713 -0.5413076 -6.1700735 2.1620955 1.8053964 10.979454 -2.5633051 -3.5192986 -2.902733 2.1325881 -1.4556822 0.20834845 -1.7084734 -2.99052 2.9165955 -6.0203 -2.2296152 -1.0725737 -0.5928313 -6.3140106 3.048183 -1.2492054 -7.6761847 4.525884 8.195524 10.27552 2.465368 3.084765 -9.459455 2.2331116 6.5788627 -9.332699 1.5917785 -4.599975 -1.7829971 -7.413151 -6.953816 -1.0121508 -6.6228795 -1.7587308 0.52110225 4.761476 5.593133 2.1093862 0.027206078 -3.7724082 1.7590423 10.385409 14.426587 -5.7884216 -0.49593276 1.9206873 -2.7582605 -1.0895107 -13.1192 -8.930352 -5.2501016 6.042445 8.303068 -5.8629923 5.0275354 0.8098964 7.934529 0.46825385 7.8398046 -3.7186792 10.665453 -6.1406093 0.88487273 -10.058075 2.3773885 0.55506855 5.2908397 6.7660785	Isonocardicin A is a nocardicin in which the beta-lactam moiety is substituted at position 1 by a carboxy(4-hydroxyphenyl)methyl group and at position 3 by a [(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetyl]nitrilo group in which the phenolic hydroxy group is substituted by a (3S)-3-amino-3-carboxypropyl group. It is a dicarboxylic acid, a non-proteinogenic L-alpha-amino acid, a member of phenols, an aromatic ether and a nocardicin. It derives from a L-homoserine and a D-4-hydroxyphenylglycine. It is a tautomer of an isonocardicin A zwitterion.
16218782	-1.1724045 1.747898 2.0122523 -1.6028811 -2.9082754 -3.441531 -0.1063375 0.47953337 -0.35076618 4.762341 1.6079807 -2.3284185 -0.5238003 0.6792574 0.5528583 -1.7093353 3.822555 -1.3284332 -7.305297 2.1826897 -1.7178177 -3.6485443 -2.477579 -4.3347545 -2.9686007 0.92242014 1.2875478 3.6550705 -1.7618425 -2.5397742 0.05628541 -0.95898867 1.9631515 4.4861674 3.3830178 2.461196 -0.21349168 3.4898922 0.31885144 2.357234 -2.4138498 -0.9709124 0.36421582 -0.6659342 -2.830063 1.7656823 0.85798806 2.1098626 -1.4823899 4.3684707 1.0945226 0.59302974 1.9046471 0.5651323 2.2341666 3.3506386 0.09782862 1.619726 -0.22458808 -3.6524284 1.2018402 -3.1943595 3.2467375 2.9495835 -1.2135277 -0.66570103 1.8578926 0.27351594 -0.08286546 0.06724992 1.0972677 3.337065 -4.3986254 0.95482206 -1.2305876 -0.8138686 -0.45024824 1.5315708 0.36001387 0.015009284 -1.8539956 -1.4982913 -0.60353327 1.2716233 2.8758516 -1.0035088 2.3427336 2.9587975 2.9690282 0.78594154 -0.4393678 -0.84892255 0.5040067 1.1845975 0.17568122 0.043080367 1.6671287 1.0914006 -1.0119722 1.1271901 3.6676395 1.9142989 -1.9686108 -0.7815333 -0.26325464 0.2017025 -0.69353324 4.8532434 2.2178261 3.981847 -1.8862228 -0.38969013 -2.3492439 -2.83316 1.7608033 -1.5396403 -0.5340631 1.0747253 -0.13006608 3.4187067 1.2317346 0.85215306 -3.3720143 -0.5184828 -1.1839542 -2.5298297 3.4196303 3.0978389 -1.0863614 4.1302013 1.4218513 -0.5189624 -3.9177651 3.0543127 3.8638535 1.0052385 0.37015328 1.4756048 8.424613 0.72954905 -5.214879 0.3000728 2.6964238 3.277977 6.4042068 -6.967204 -3.9570286 4.8956103 -4.1176496 2.744438 1.0786123 -1.6448908 -2.8514435 1.9109131 -1.4137928 2.841897 5.044055 3.9211688 5.6330285 -0.007190639 -3.0132344 -0.26967967 -2.80605 -2.547256 0.27725455 0.07232456 7.534534 3.338317 -2.1586385 0.640892 1.8677833 3.5101175 2.0499537 -1.3082061 -0.09784968 -1.8022081 6.448986 4.6112466 -3.6641645 -2.5474958 -0.07767539 -2.8814578 -2.5950613 1.3356825 1.6887771 0.22880657 -0.14681286 0.70003957 1.476686 -0.5043767 3.3741162 2.9621685 0.8214347 0.5174671 0.8049624 4.151617 1.9411446 -0.21783818 1.3759179 0.23886319 -1.9637283 -1.02564 2.5453062 3.8712857 -1.1591505 -2.3887026 -0.09187703 -0.3315392 0.8431053 1.5951949 1.7255188 2.1618273 0.20518568 -1.3516898 1.9323096 1.5815223 -3.435611 2.4360957 3.8266642 0.1818173 0.512113 -0.037637487 -1.8719747 3.231616 -5.2530794 -2.3560388 -1.792114 3.0438151 0.49379352 0.8627143 0.45616436 2.2829802 -2.0132008 -0.18351617 -0.4788867 0.8671254 2.4231145 0.13603145 -3.782003 -1.4221306 1.2998 0.8764945 0.20692511 -0.88955617 1.8324964 0.2733178 -0.6232274 -0.79743916 -2.1799474 1.8084452 3.3487763 3.2297442 0.8100473 3.3063056 -0.22452286 -1.4047266 1.0372304 -3.9160645 -0.9230539 -0.110768415 -1.7499726 -2.8669493 -0.3635666 -1.0412394 1.4457346 -1.5686355 4.266556 1.3325888 3.0451865 -2.212435 -1.0020812 1.598908 -0.13787757 1.1955138 4.516254 2.1691954 -2.0604153 -0.02425668 -0.17961705 1.1409488 -2.1593156 -0.08987855 -2.077298 -1.9920775 4.300314 -3.1210108 -1.2016106 1.1395435 3.670905 2.6471908 4.275217 -2.149269 4.7883716 -1.832044 -0.6088597 -5.0992117 0.091348656 2.4097412 5.3120723 0.9958715	Tris acetate is an acetate salt resulting from the reaction of equimolar amounts of tris and acetic acid. It has a role as a buffer. It contains a member of Htris.
51042196	-2.9083037 7.0572248 -3.6077418 -4.3731475 1.6781442 -17.656544 -6.0768843 2.7665584 0.50582516 3.8333755 11.764727 -13.570085 0.7481077 20.226187 14.543615 4.7296934 12.032518 -0.5405684 -23.432024 10.092468 -6.661272 -14.487647 -0.07053891 -10.867087 1.9537419 2.3987489 2.1751623 17.407099 -2.164328 -1.5238439 1.9313513 -4.2984195 9.479049 10.137591 4.5166216 3.137691 2.3178294 4.2690716 -0.46360764 -6.38129 -7.71627 3.169554 0.5911908 -11.41109 5.1040974 -6.867932 13.841081 -7.1660976 4.3351483 18.085115 10.625565 -1.324944 8.014525 4.7624307 0.22886918 7.1209908 -16.183884 -2.4265578 -4.8156695 -2.9369378 -4.8064694 -5.9942045 -4.328264 5.4323034 -0.80476385 -7.000173 4.2690578 6.295455 -3.6199667 5.5615163 6.7928867 -0.7325774 -0.9075939 2.5088322 -1.4738388 -11.1728945 -15.378862 20.675121 15.9890175 9.86376 3.2106879 -8.489955 -1.2634739 -1.5633734 2.7093842 -5.2642226 -0.16748062 -7.3461857 19.376196 -7.0283036 0.117194824 -12.198552 -2.3406076 0.5531541 2.1067276 3.747338 4.301216 3.3609726 -9.616653 -2.3315911 4.997599 -15.98239 -17.90427 -2.655919 14.698441 4.074332 -4.2091537 -5.6737804 5.0287766 -4.99666 -9.66683 -2.256096 -0.9679603 -1.4218208 17.339838 -11.76239 1.1098293 -4.150379 6.189467 13.602308 8.732552 1.598797 -11.829576 -5.6806774 16.226002 -15.826976 10.493719 10.792011 -12.091891 6.380579 1.8126644 3.4173377 -16.9507 -0.57690245 23.033783 12.783946 -2.0998042 -7.1149883 9.136875 15.356372 -7.2152667 -3.337551 -0.48878747 9.165721 19.626612 -13.106048 -4.1195426 2.563547 -15.525249 3.579901 15.771867 -4.178014 -27.959152 6.2484465 -6.2641997 6.0724363 16.79706 2.5931556 -1.1004012 -15.551293 -9.288142 1.4424682 -1.8360819 -6.4882436 11.976077 -4.5940104 25.456524 9.0715275 -6.499114 -12.672463 -2.9687457 5.5005217 14.061535 -4.7183847 2.228839 -1.6289973 6.267935 4.665773 -6.763385 10.495707 4.5652285 -4.0054502 -20.718826 -7.4560456 7.399611 -6.237062 -6.5512977 -0.04836394 -0.36788395 4.445849 7.472012 -0.04275453 2.5655694 2.9132504 -14.014196 2.029078 9.406923 -5.8480678 -2.2155826 -1.4779106 7.465892 -15.951407 7.091584 8.545138 0.56541055 -3.3622289 -3.8277488 -4.542868 9.080333 5.5937147 -1.2736077 10.091133 -2.0824454 -6.3242316 4.3571186 3.6380827 -0.95229447 5.947724 -0.36179167 -9.274112 6.321996 -16.348751 -8.351916 0.568416 -10.755613 -7.907108 6.9802 -3.8898656 2.2165096 -7.758823 12.308104 13.63098 6.740688 -0.44234604 -8.403809 0.009367687 -4.161464 2.968 -2.1049492 -9.533183 -0.50048727 -12.342312 -10.771113 1.2120355 6.1847315 -2.2739792 1.7817692 -1.9148287 -2.2437572 1.4712042 4.1016617 15.889232 1.6072474 6.6329856 -3.9683073 0.7703772 4.8574643 -15.90807 -1.3769035 -5.1873026 -3.1490958 -10.100903 -7.568385 4.533153 -15.639615 -0.075297296 1.9202704 2.5054278 3.4952965 9.84987 6.3234673 -5.8073673 -1.1224939 18.37633 16.201654 -2.5326767 8.705984 9.283872 5.380604 0.46212393 -18.529078 -11.433682 -8.389333 10.519648 13.537852 -14.202027 1.7322342 -3.0479133 16.399872 4.408679 -0.7628228 -1.0864166 16.317055 -1.1191427 3.0875025 -12.867557 8.131379 -10.160412 6.498603 7.1380844	Epirobinetinidol-(4beta,8)-catechin is a ring assembly that consist of (+)-catechin and epirobinetinidol units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a hydroxyflavan and a ring assembly. It derives from a (+)-catechin.
4062	4.426096 4.8137755 -2.9163315 -5.0406423 -1.380893 -1.8984965 -4.7016654 3.0465143 -2.519508 1.5864389 5.1312156 -5.1789203 0.06252997 6.243288 0.43771517 -1.7216649 6.2020884 0.10473208 -3.923652 4.0009027 -2.669286 -0.9017411 -4.232871 -2.672482 -0.8536831 -0.3119274 1.4612803 7.031548 -1.6806992 -4.2934756 2.022201 0.89534324 1.2410152 4.7750072 2.946169 2.311444 2.4655564 1.265092 -0.7266006 0.4277254 -2.2749856 2.399944 5.042431 -2.8388839 -1.6842046 -0.06927919 4.6504946 -2.909312 0.45696214 2.5296097 4.103128 -1.4205071 0.0057548517 1.4867625 -1.2830453 0.4446534 0.25551584 -1.0237619 -3.911098 -0.3259875 2.211124 -0.76858324 0.06432528 2.054287 -2.7052217 1.886491 -1.3483303 2.9871328 -0.21349865 0.75133574 0.17783204 2.389817 -2.9933183 -2.3149967 -0.40776092 -1.6077737 -2.8027024 4.284512 5.4912043 5.8752317 -2.7111223 -3.0666466 -0.34415203 5.4114532 1.0166155 -3.4739242 1.4206032 -2.792575 7.4483967 -4.220229 -1.4254783 -1.4310478 -1.6537201 3.3194442 -1.0897163 5.199875 -1.2967764 0.96594864 -3.6708193 1.1404927 -1.1450402 -6.895102 -5.6137094 -0.18507771 2.88764 0.58504325 -2.1273444 -5.950119 -1.2451347 3.9703617 -2.6108449 -1.2157986 -0.7604016 -0.5646615 5.7836905 -4.9774084 2.884585 2.41648 1.9529843 4.583519 -0.13554919 0.11453773 -1.9706388 -0.44397447 5.8305006 -6.685895 6.8423924 2.14157 0.55622065 4.0546756 4.3125973 2.1833282 -8.955141 5.0346594 5.8048 1.244728 1.7177161 0.21356517 3.9577844 6.56761 -0.3753118 -1.9346979 -0.8216143 2.5535257 5.3776217 -4.839128 -4.03679 6.278907 -4.369445 1.287447 2.0813463 -1.380193 -6.331664 0.9004619 -1.1073182 -2.8136206 1.7762623 1.9052846 1.9348091 -4.9074697 -3.8817685 -1.3352593 -8.389292 -2.9510963 -0.22428235 -4.8692 7.394282 5.4991803 -2.7169914 -2.6747859 -2.425457 0.25054932 4.8393865 -0.7020924 0.23455013 -2.863267 1.4884386 5.4564977 -5.1098566 0.0052708387 5.7385316 1.1820308 -2.6324067 1.6444229 2.8498135 -0.6055165 -2.8275535 2.1274896 -3.3320217 2.8069694 5.697433 0.04510803 1.4593666 -3.4173117 -3.9165862 -1.0531783 -0.6211218 -1.6931394 0.7747026 1.4706465 3.1792247 -4.5617237 0.93372166 2.3356283 0.4452562 2.5768416 2.2408097 -0.3238794 1.7449709 5.2581944 0.4831317 2.5181634 -0.18661952 2.4897256 3.1725316 1.2656882 -1.3582326 -0.9612046 -1.9659944 -0.32301453 4.332835 -3.9162302 -4.926491 -3.508669 -3.1513505 -0.9615871 2.325898 -2.5391572 -1.6040453 -0.63125217 -0.46138293 3.143415 -0.106014244 -1.6794348 -0.10457583 2.0644984 -1.3252003 1.1668447 0.66517353 -1.2008481 0.60477674 -4.3443904 -4.5812154 0.310867 -3.4401827 -2.406869 2.5440338 1.639275 -4.4784408 1.613755 2.9242425 5.2129273 4.5799584 -1.1773854 -2.849603 2.0937984 3.4939213 -2.7532563 1.29038 -5.5101776 -2.5560105 0.05819168 -4.317152 2.0795944 -5.340705 -0.8264906 -1.1021658 0.29901528 2.2255976 3.1008892 0.71875334 -1.4314113 0.47201377 4.816032 5.6907907 -6.5203743 -0.45296714 1.9750315 -2.751142 -1.9581153 -7.29599 -3.4199293 -3.8828998 3.4345756 1.4652785 -3.9700003 0.21021366 -0.6907796 3.4927204 -0.33567593 1.9085499 -0.98506397 6.4980974 -2.609356 -1.5300982 -6.8291655 0.34369528 0.3105196 -1.2725554 3.654545	Mepivacaine is a piperidinecarboxamide in which N-methylpipecolic acid and 2,6-dimethylaniline have combined to form the amide bond. It is used as a local amide-type anaesthetic. It has a role as a local anaesthetic and a drug allergen.
5280383	6.003715 7.973433 1.2197355 -4.6327553 -0.49581903 -6.3504515 -5.6764603 3.5351377 -7.5790915 6.855674 9.53839 -6.5144987 3.7439365 2.7526937 1.8748965 -5.9066215 5.8551073 4.402012 -14.010103 3.7352712 -1.7396855 -5.39869 -2.5843122 -8.459268 -6.252976 4.605775 4.307149 10.58745 -4.14073 -7.5355697 -0.2911478 -3.1959095 -2.6272569 5.7297454 13.5330925 5.6546617 -0.94667083 7.1594253 1.2744839 3.0121777 0.26743352 -4.3224554 0.47931132 -0.08376617 -7.1293526 3.5376382 -1.2284288 1.8958796 -1.3027381 2.7452269 6.4093966 4.8453865 5.045491 5.2270145 0.9622411 -4.1223125 -2.4649298 0.4266917 1.994904 -4.4287148 1.6305141 -7.1990237 -1.1981751 9.9596815 2.4597492 0.21101859 2.5703125 0.32844394 5.31842 -9.038932 5.3898077 -1.1668291 -6.005186 1.4284271 -0.6097528 0.5295133 -5.2687035 8.201229 2.1511583 3.266937 -4.290656 0.1725863 1.0881395 10.33938 2.0161803 -1.4056156 -2.0309496 -1.3583603 9.451219 -6.1257787 3.4014356 4.3208575 7.0799694 -1.5624312 -2.0616636 -0.18890078 -0.6146923 -0.3343994 0.91421056 2.478104 4.2629027 0.022025019 -6.410784 -1.117342 -4.347272 7.1890817 -0.90679884 1.220658 3.8143585 5.846856 -3.990861 1.7022693 -8.827716 -5.4295487 0.24319984 -0.6206984 -5.8608303 6.915852 5.8412704 9.181446 11.218635 0.2157716 2.344353 1.0222635 7.5034947 -16.955023 9.407063 9.609039 -3.9880075 8.145584 8.209273 -4.588049 -5.4535804 4.9618115 9.149252 -4.170191 3.1275542 1.4455392 11.517095 5.1482024 -2.2668269 0.44428995 3.0287335 5.1273775 9.1463785 -12.7836 -5.326021 9.336325 -7.360425 -1.5415472 -1.1908377 -1.4479015 -8.512514 3.239602 -0.2045892 -0.6418455 1.3576599 8.841323 13.6709585 -2.491154 -11.870673 5.7805295 -1.1332872 -4.8065214 8.380617 0.050291613 6.040366 11.151836 -3.8315825 4.186406 -0.02766604 9.048794 -0.0501889 3.2041192 -3.0662484 3.0425522 11.421674 3.715106 -5.1587753 -4.0662317 1.3630587 1.8621244 -7.4695005 -1.0769132 5.6942606 3.1617177 -4.389868 -2.920855 2.8103192 5.053908 3.064574 10.279994 1.2457904 -1.9739863 3.5822642 5.852208 6.4399605 2.9079497 6.566892 3.1197891 0.53409165 1.5522614 0.9794681 1.3832871 1.7290354 -5.2065053 0.9664786 -5.192149 2.621638 -2.0348856 -1.816039 2.559493 6.2180715 -8.719943 4.6723037 -3.26432 0.41684586 -6.3209047 5.565528 -3.8709238 -2.5375795 7.8333073 -5.355574 4.4170423 -12.798191 3.1387348 -8.154862 -0.6568381 -2.8837218 5.4496083 3.2151473 1.7044936 0.8635078 -3.3481688 1.1651069 -1.1157119 6.9852705 -3.3822026 -6.914418 -8.489786 -3.7681744 -2.187658 0.30835307 -2.9611232 0.3386259 5.106522 -1.2406499 -0.7352425 -4.11452 7.456498 7.4040112 1.6198502 -1.266273 2.1707191 3.3816361 -3.3239822 8.703286 -3.5600524 -9.639951 -6.1239843 2.7582328 -6.4236526 -3.200554 -3.598455 1.3942139 2.2209215 8.139214 -3.5343335 8.045976 -1.3583744 -4.96296 -2.2186663 1.594073 1.1996752 -0.25695062 10.896461 -1.1139718 1.3940126 5.8250637 -3.6884713 -7.4630513 5.0024924 -3.133855 1.550231 6.266524 4.244103 0.092857964 -2.7033103 8.237959 6.9802938 5.5567374 1.2392626 4.9280343 0.16693011 2.5638535 -2.7724802 1.8992997 1.4775689 3.273661 3.9518328	Leukotriene A4 is a leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has a role as a mouse metabolite. It is a leukotriene, an oxylipin, an epoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene A4(1-).
60210132	1.9858408 10.475938 -3.147403 -3.8351367 1.8909609 -3.5212753 -11.620148 5.5713916 -8.781427 6.589639 8.046422 -9.960153 1.0237193 6.138622 1.0598123 -3.7617006 7.073498 3.4706745 -9.437053 5.204346 -8.398769 -0.33233178 -5.1838427 -11.718303 -2.7721882 2.6263814 0.66774416 10.392926 -4.791839 -9.141412 0.010651916 -1.5158622 -0.06685995 9.096538 3.9522254 4.2593355 1.6755044 7.9340334 -2.0578473 2.340038 -5.092498 -1.9597336 4.4670477 -3.6820512 -5.6911235 -0.48061943 7.0370593 -4.3262167 -1.0531571 1.7511121 8.82523 -0.42185718 4.2888455 4.891224 -3.4727826 -2.1828074 1.5311743 -4.4694667 -6.1912994 -2.78535 0.7058269 -2.5960338 1.0110978 8.049862 -0.38370818 1.7152398 -1.4031317 0.45344296 -1.1574457 2.5253417 -1.29504 1.2388529 -4.7876987 0.08283832 -0.89668286 -3.1396186 -1.3859118 10.659239 10.805304 9.576236 -1.5589046 -5.2215896 0.741496 8.859305 0.11680618 -3.9448185 4.479266 -0.64137125 15.005066 -6.7214513 -1.0901442 -1.5318292 -1.412108 2.2071216 -3.6104898 6.136632 -3.0259514 -1.9072837 -2.2880058 3.8524199 -3.1768782 -4.8805485 -8.535514 -0.27180576 2.6082842 3.4987047 1.6128142 -4.8789973 -3.1352568 9.947414 -5.0210395 -3.507934 -7.4769926 -4.3603354 10.032177 -5.501375 1.5040748 5.3068204 3.3351812 10.2451105 4.5917253 -1.0401486 -9.798119 -1.2153329 10.72571 -12.823919 13.170483 6.542626 4.4865413 8.995233 11.33233 -3.1869354 -14.166317 8.336232 13.265538 3.2165978 1.5323268 -2.833695 7.132387 8.221678 -4.8356233 -0.5630125 1.4382967 6.2463694 9.976481 -7.5040264 -5.480408 10.119708 -7.665716 3.8756855 8.353791 -3.9436247 -12.208144 2.961489 -3.3273692 -4.7187524 7.193522 2.8717668 7.704116 -8.094681 -5.833634 -1.6373432 -15.11933 -4.8417892 4.924602 -6.9390078 15.116753 8.073872 -6.082368 -1.8795869 -1.6448762 -0.41573513 8.418476 -0.87822896 2.8509138 -4.8344793 5.2040935 5.91872 -12.134601 -2.0357943 8.688017 0.37843022 -6.591583 0.059814565 8.550759 -0.80147165 -4.9599943 6.878284 -2.407447 2.1290302 11.560594 3.015735 0.0020549335 -1.4405439 -5.7896056 -1.5226591 2.8412251 -0.69242287 0.9132845 2.444837 4.268203 -10.75904 1.8316628 6.064369 1.5947915 3.2560256 3.6493804 -2.1972275 3.9204879 7.22959 -0.31404573 7.6387324 6.9436407 1.4477673 8.572389 1.7376782 -3.5386322 -2.0792367 -3.1818762 -1.9228928 5.1103578 -10.077971 -8.223294 -4.424776 -12.105419 -1.857421 4.0824933 -4.683977 0.80170995 -3.0005836 -1.7385582 5.931016 1.2294996 -4.1601753 0.70250714 4.410224 0.73491406 1.3410964 2.1974645 -0.28958392 0.50856405 -8.939589 -5.947108 0.8501491 -2.4093637 -3.93242 8.311832 1.4847399 -8.2110195 4.108894 11.223508 6.0870557 7.6240807 -0.7710213 -6.2312427 -0.24247333 7.2964153 -8.547675 -1.5119009 -10.209059 0.65247375 -3.6762943 -9.034299 2.073502 -5.108873 -0.020288497 -1.1596649 -0.42497548 7.0923104 5.810577 1.2835175 -3.1854236 3.1784444 9.126408 14.754648 -5.837776 -1.7542031 0.76501757 -1.8762541 -4.905304 -11.963316 -8.187928 -6.696337 4.712298 7.0877066 -2.777804 3.5971408 -3.2000566 5.2575355 -0.9131308 4.926759 1.7048974 11.955084 -3.5540173 4.7772713 -10.745403 4.4982133 1.5041567 1.5815878 6.354075	AF-DX 384 is a pyridobenzodiazepine that acts as a selective antagonist of the muscarinic acetylcholine receptors. It has a role as a muscarinic antagonist. It is a pyridobenzodiazepine, a member of ureas, a member of piperidines and a tertiary amino compound.
441298	-0.7160268 1.345191 -5.574077 -9.968979 -12.646535 -4.255331 -3.2704124 2.5710363 -0.5991954 9.738285 10.548832 -9.866578 4.7303057 9.387039 5.802853 -6.97093 9.058289 -3.830184 -18.61901 -5.7310753 2.5534072 -12.682803 -7.057308 -7.4976945 -5.3248115 -4.9524317 3.512762 21.356537 -3.9333832 -9.399625 -0.45105866 -3.356546 -0.41272128 4.181422 12.901422 6.0491223 -2.1277308 6.354346 0.79089224 -2.1207695 5.9137697 0.8630518 3.0544803 -14.16112 -7.524812 -0.20094338 1.279979 0.23015901 -0.11479708 9.23908 11.532574 -7.510466 7.584226 11.832893 4.389983 3.6306572 -4.818991 -2.8257344 -2.9895 -8.46234 7.2690334 -6.6701593 -0.7094785 16.134497 -10.436988 2.7809708 8.777004 1.5167413 4.8430576 1.9846756 3.6444945 3.5822062 -16.126392 0.21431322 -1.2004814 -1.14998 -8.612651 8.587301 7.399552 2.1873982 -6.8065863 -0.9395534 -4.174837 9.869975 4.755218 -3.1380572 1.88916 -6.871138 9.494915 -3.837521 -2.103642 0.84511435 6.638103 0.3440083 -1.9489036 4.548341 6.8038287 2.2241328 -1.6175231 -4.517044 4.5747623 -9.085581 -11.001342 -3.156912 -0.008416727 5.413373 -1.7598162 -5.43053 0.7305096 6.149708 -5.2477894 1.0900426 -12.052723 -5.5221663 1.6897924 -5.227664 -0.6123818 4.0399785 5.913586 16.311825 5.3668594 1.9522569 8.637731 3.9022994 4.4091854 -17.839668 12.597035 9.465476 -3.1978195 10.252581 8.7139845 -1.8180525 -16.787838 7.1021733 14.927622 1.2004297 -0.2431936 7.0983477 23.967308 15.269908 -10.155378 -3.4154038 -6.2981052 8.3080435 8.065751 -24.91733 -6.54325 2.9962478 -14.07395 -0.5513265 -6.648147 -1.5003595 -22.7383 8.901619 6.7173977 -3.7631803 7.178297 12.787432 13.912561 -10.4341345 -13.632783 5.018339 -1.7482674 -11.425814 -0.65455586 -1.7930532 7.6931143 12.306177 -12.643461 -1.483542 3.4753373 15.919524 1.1037785 4.147874 -8.506988 -6.4526176 12.426051 14.171517 -7.009369 -4.57925 -0.61136997 0.12639692 -13.75638 -1.7776023 7.703556 1.1933427 -12.73555 7.284419 1.0463508 2.2928529 5.7758026 13.325242 5.616284 -4.4176383 4.9732294 0.5489355 14.460611 -0.007562373 4.0919228 6.687679 0.08923616 -1.383707 3.807114 10.58135 -1.8837254 -0.92167723 8.022933 -7.864497 4.7831597 1.671613 -4.5952597 4.980708 -0.10769469 -11.841763 7.546192 0.7116889 3.4437594 0.6013242 5.380534 3.0281 1.7919997 4.429069 -8.306879 5.238312 -13.106141 4.2247367 -1.325528 2.3934913 -0.616989 3.6323905 4.518492 5.7735314 -2.8588967 -9.9740715 4.448014 1.5260674 1.3531723 -6.4188533 -7.7137966 -13.485374 -1.4645178 5.545004 -3.467001 -2.2282207 -5.067754 0.17668764 0.20704512 3.0366282 -7.1463346 2.0324242 5.1779084 1.512238 -1.4839424 3.0980494 1.3042791 -1.4505999 5.638358 -4.180454 0.737852 -3.6125028 -4.549274 -12.728297 -8.692002 1.9757081 -3.6323688 8.397103 5.109912 6.351464 4.8391867 -3.7162445 -2.4582145 -6.039921 0.8857098 13.929678 3.4007077 2.074165 -0.22043826 10.293548 2.9573302 -3.5845852 -19.812128 8.7631035 -8.336346 1.5899794 6.444744 -4.870985 -5.2073956 3.1943955 15.366169 7.9566307 11.089641 2.1737144 13.465989 1.7526641 -4.4509096 -14.480032 3.9848218 2.3017619 4.225151 7.084403	Hyperforin is a cyclic terpene ketone that is a prenylated carbobicyclic acylphloroglucinol derivative produced by St. John's Wort, Hypericum perforatum. It has a role as a GABA reuptake inhibitor, a plant metabolite, an anti-inflammatory agent, an antidepressant, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a cyclic terpene ketone, a sesquarterpenoid and a carbobicyclic compound.
1809010	0.54356074 1.2615308 1.0952892 -4.956579 -1.2086332 -5.2874837 -0.909719 2.0053377 -2.2452443 1.4667135 3.4006999 -4.427129 0.04005651 -2.0908177 -1.8524619 -2.930711 -2.2942412 -1.1510644 -3.483146 1.4639317 -6.1865993 -3.8959684 -3.1829627 -4.939921 -1.4158065 1.7558291 3.4559872 3.058063 -1.3893281 -4.001853 -0.14460865 -4.559385 -1.5597471 3.68604 2.8763602 2.377092 0.29870072 3.0435507 -0.57415026 5.3912725 -2.0831099 -3.1825972 -0.86947656 -0.58253735 -4.9055376 0.46084607 0.96095955 0.544582 -1.0442638 3.3731706 5.0596247 0.77017 2.1107 2.9148283 2.0136905 -0.92973495 3.89782 -0.43245667 -1.7489856 -1.7074171 0.13466588 -2.7600706 3.062482 2.894224 -2.1872435 1.5030063 3.2020743 0.6691146 0.765999 -0.53661513 0.38567322 3.5530002 -4.4080405 -0.94070506 -3.0021183 -0.41970524 -3.0045147 -0.5124854 0.7178603 4.058125 -3.0427506 -2.1971805 -1.9255451 2.9111843 2.5738325 -3.082667 0.24958052 2.865257 1.9135733 0.89011776 -1.6135321 1.2165599 -0.812575 1.3016986 -1.988401 2.3892436 0.29397574 0.56709605 -1.9962319 0.72027147 1.7807688 0.42229843 -2.089178 -1.7628269 -0.8418808 -1.4934868 -1.7867255 -0.92026794 -0.93618494 2.4770238 -2.7598011 -3.0421326 -3.6734238 0.79839313 1.7665167 -0.66722524 1.4564137 1.610455 1.2695837 2.763457 3.4563622 -0.4677404 -2.372818 -0.031349927 -0.01281476 -4.4574046 4.635197 5.029675 -0.008077592 0.520265 5.948213 -0.83673847 -3.640213 2.2366462 1.7962383 -0.8181707 -0.08877116 -0.46698195 7.151516 -0.16056654 -1.4504926 -1.9644669 0.43432438 4.1983685 4.018575 -5.648565 0.31490254 2.785434 -2.4543126 -0.10516577 -0.012590192 0.10818003 -4.3885484 1.208929 0.8590393 -1.4311846 2.8799188 2.605625 2.6946857 -1.0482267 -4.6216216 1.2874713 -1.163392 -4.447396 1.1959649 -4.4497566 3.9719229 1.5325165 -3.6629596 1.2492087 -1.808377 3.528615 0.97982883 0.29657733 -0.0039141104 -2.3125343 4.699614 4.4029913 -4.105723 -7.314508 4.4282317 0.6096626 -1.9178425 1.7933911 2.5052075 0.43415558 -2.4765353 1.8258988 1.7850066 4.8332977 3.640554 5.3823605 -0.1478771 -2.212017 -2.8962278 0.20949411 1.6375535 2.2968514 1.4551256 -0.10077851 -2.9735718 -0.3625938 0.88733435 3.7009676 -1.3422691 -0.8818157 2.8107624 1.2185904 2.4344952 2.4598076 0.34951118 -1.2512295 -0.9690552 -1.0853872 0.6428431 0.7452009 -3.5063183 -1.1239588 1.2707597 0.67343414 0.36411095 2.4645233 -1.8180335 1.519565 -5.020768 -0.0076223314 -0.6838051 1.5703403 -4.4345694 3.1162646 -0.6109608 2.3565168 -4.1715074 -2.333959 4.1524134 -0.18136486 2.8257184 -0.8309635 -0.1145038 0.7830261 1.8332069 2.183344 -0.0385734 -1.2700075 2.2861485 -1.8686111 -1.5732962 1.2281033 -3.709752 1.202398 4.6051717 1.7302485 -0.4288897 2.1898425 -1.8241228 -0.341189 3.1393633 -2.2563486 1.7103412 -0.06767681 2.1079059 -2.7716417 0.029756695 -0.38523513 1.0375069 2.3773522 1.9545699 1.4829208 4.5155716 -1.1913759 -0.99870884 -0.55722374 1.8750238 2.9757855 4.3103633 -1.698786 1.2557126 1.1152865 -2.302662 -1.6834164 -3.4690862 0.9587143 -1.979077 0.43146053 4.7171974 0.3042334 -0.74868786 1.095032 2.5607166 -0.99150306 7.1655073 1.1638445 3.10045 -3.363734 -1.777269 -5.044775 -0.6794444 0.7556702 2.9736457 2.147576	Leu-Gly zwitterion is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Leu-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a Leu-Gly.
444508	0.59999573 5.769639 -0.9582858 -5.196355 -2.0318103 -5.8547745 -5.5499916 1.8327007 -2.2716904 3.001461 6.5060897 -8.605758 -0.03959684 6.571524 1.1457627 -1.7512207 4.838172 -0.5462386 -8.4199505 5.6648197 -5.66877 -5.212208 -3.5837586 -6.187631 -2.5159552 0.34105676 -0.035441913 8.559111 -3.159751 -6.265752 0.6449695 -4.608361 0.45640066 5.537203 5.150208 4.209171 -0.5577304 4.9801025 -0.07772146 2.48085 -3.6798842 0.59420395 2.7976806 -3.5142243 -2.5510924 -0.84782434 3.4916804 -0.13333583 -1.3734751 5.1465096 5.6184554 -1.1476911 2.1825073 3.6210082 -0.6641255 0.17027533 -1.3862637 0.28802657 -3.8903801 -2.5958674 0.6654506 -4.295006 0.7499507 6.044896 -1.1796337 1.7878591 1.8234513 2.1291463 -1.3551893 1.0938174 -0.31801847 1.0448709 -2.7339005 -1.1575258 -0.76842403 -2.497522 -2.570735 7.477295 5.3769994 5.1851616 -1.0978546 -3.1453557 -0.19140546 5.658262 1.8341782 -3.161984 1.2746375 -0.65612 11.150321 -3.4897032 0.8259844 -2.1409266 -1.409193 0.52138823 0.101157285 4.1271405 0.2786314 0.79538864 -4.908567 1.6687964 0.1291393 -3.4231794 -6.3021655 -0.47336242 1.6776409 0.9856851 -0.67284405 -1.9367492 -1.9885079 6.496621 -3.74125 -1.744771 -2.795208 -3.081347 6.6682 -2.8659801 0.8700879 3.401688 2.9188044 7.757762 3.4125707 -0.019371867 -6.5299315 -0.74059206 6.5933623 -7.041795 7.98528 6.860156 -0.3460187 4.6081963 5.8249226 0.25609666 -9.557028 5.4709005 8.517561 2.8845377 1.9874595 -0.90292317 9.58799 5.4513807 -4.305454 -0.079937905 -0.056615204 3.4271767 7.45652 -8.459311 -5.6673136 6.2756634 -4.5081477 1.9549379 3.002634 -2.4607875 -9.834492 1.9119738 -0.40100098 -1.1609255 6.387919 3.9806848 5.4662933 -4.420557 -4.7302413 -0.9911795 -7.886597 -4.2721534 2.280174 -3.842768 11.431195 4.278086 -6.5630283 -1.6301999 0.9107418 2.7876153 4.991715 -0.005985372 -1.1959097 -1.9148753 5.9249477 5.9636536 -5.455004 -2.0208106 2.3185391 0.1383299 -6.067358 0.3731786 5.091179 -0.08117089 -3.6037078 3.7931743 -0.06376925 2.2922566 6.893139 2.8172665 0.95447683 -1.196076 -1.6484153 -0.14821666 5.7616224 0.20305917 0.8887223 0.027278617 1.5114956 -4.976299 2.6918054 6.5295887 0.87074095 1.7071822 3.348424 -2.4777985 4.4713492 5.135447 -0.67901576 3.8261323 1.4658992 -1.0203173 4.5298333 1.0772636 -2.5693038 -0.6382489 0.50935245 -0.7312423 1.9321526 -5.3347273 -7.2535 1.1035774 -8.133995 -0.74909693 1.842742 -0.2386652 0.27464876 -0.5198339 0.5364817 4.8102074 1.1779943 -3.2890086 0.4233027 0.8535364 1.8820192 0.9363517 -1.9601064 -1.7540038 -1.6296378 -4.3273187 -3.3932962 0.8761108 -0.3450563 -2.7061918 3.415304 1.2036306 -5.5807695 0.6707271 4.984969 4.8430386 2.9258015 -0.20813435 -2.5838528 -1.2072364 4.1161394 -2.8926175 -0.13612783 -4.4254403 -1.5155561 -3.4181535 -4.549013 1.5286047 -2.750838 -1.4619628 1.4957231 0.37291133 4.1069837 0.33259678 2.1792862 -1.7771045 -0.016493618 6.6535573 9.051312 -1.0379984 1.0580466 2.265976 0.028069764 -1.5166137 -7.481715 -3.0838423 -2.2420514 5.0587783 6.312957 -3.1155787 -0.95468676 -0.13046297 4.8720946 1.5098617 4.84268 -0.27089596 9.190797 -3.796653 0.7768518 -8.684912 1.5255876 -0.09038437 1.9262447 5.5776806	1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It derives from a benzoic acid.
145712523	5.985352 18.550566 4.6306067 -5.205218 6.085006 -21.012424 -3.3522475 15.255771 6.9847717 11.617474 15.5231285 -12.409187 -2.1119018 8.130433 5.677916 -10.358892 5.1270385 -2.2974336 -29.897972 11.611743 -21.04639 -15.420421 -17.69282 -12.722485 -16.79978 5.9882455 1.5071816 12.761246 -6.840212 -14.226716 -1.6095158 -0.542155 3.3163645 14.326381 17.746803 5.6721034 3.945095 15.61888 1.6976708 2.553265 -13.641074 0.338153 -5.7287908 -8.256309 -15.643077 1.571363 8.208836 -0.59122944 -4.546435 5.344289 20.06069 -1.6536977 12.380521 8.958295 17.534924 -3.379532 2.2597587 -2.9636118 -10.579293 -11.736492 5.8753457 -8.048314 9.152442 8.997673 -3.5537026 0.4308705 7.6896415 1.5858831 5.3163533 1.796093 0.37967616 7.7410045 -19.22633 6.252017 -2.5939345 1.860213 -17.70545 6.2031016 6.6674013 6.3800664 -6.6760473 -10.64146 -1.9527371 6.5428176 1.7087867 -1.3669341 13.45984 9.232402 13.757806 -6.963604 -4.82265 -2.3499055 4.1526904 1.9648919 -8.571977 0.75019574 16.228683 -2.508906 5.228493 2.8164983 10.254521 7.4746413 -9.855976 -0.34903038 -0.74772877 -4.0131073 2.5797625 -2.5090876 7.424767 19.492456 -18.06036 -3.4236288 -9.001532 -2.3205502 15.113558 1.3667167 -2.4887767 -2.4635324 13.660579 10.356223 18.16691 -4.126681 -25.58909 -1.3874842 10.2953615 -21.042057 25.796713 13.967463 -1.0864062 19.069216 10.89927 -0.42488188 -15.055791 16.403074 22.942295 1.8557069 8.62476 -1.6562653 23.718243 12.994325 -0.49928924 -6.3179417 5.4024963 15.482196 24.920593 -18.059547 -3.7798495 24.82921 -21.202919 1.7470374 14.702369 1.0002447 -20.872297 0.62235564 -5.121367 5.202052 17.647207 18.229792 19.089396 -8.701769 -9.557906 1.959276 -20.208551 -7.741651 9.019143 -13.216069 26.127884 9.566891 -16.070896 -1.7279749 6.7414765 9.730791 11.0748005 -7.830062 2.7279882 -7.122165 20.623158 7.8361344 3.8028588 -4.120473 0.44659585 0.5839569 -5.334201 -4.473311 10.69001 -0.08914536 -2.0150247 -2.6178932 4.383354 -1.7436895 15.245016 11.724656 2.5382247 -2.6295056 -7.2068663 4.579974 2.012492 -4.4361806 -3.4428818 -2.484456 -8.407265 -9.955039 11.539517 16.543758 2.9658675 3.9540105 1.1339188 -3.0675282 12.183954 14.301796 2.1514103 4.3684926 -1.2166708 5.6987753 -1.2298518 10.75477 -2.655405 9.590662 12.0008955 0.37596864 -1.629016 -11.905166 -7.753702 6.1409903 -14.165401 -12.527567 -2.9387372 -2.522111 1.5086349 -2.9435475 -3.4720182 14.085959 -4.324061 -5.555057 1.857321 2.396409 16.270496 -4.479875 -0.52422994 -3.9922936 7.40298 -1.8342538 -1.8865405 -6.9882846 11.188005 -0.81383896 3.5575893 -5.4219913 -2.1548502 -0.9330189 11.047573 7.6265664 7.4905453 1.64948 -2.8756597 9.830695 2.9552505 -19.408987 -3.6982164 -3.552884 -2.0235999 -6.1350555 -1.4703759 -1.6313202 6.7720227 -5.4765964 4.351663 5.665149 8.639466 -4.7105308 -0.2381998 8.131463 13.4517975 -2.6959455 22.109055 2.7389789 1.0322139 -11.524802 1.1983821 4.136903 3.3863611 -9.113044 -10.382157 -0.06824422 13.96203 -10.746776 -0.9171347 -7.1110497 6.609968 -5.8008842 16.15875 -1.0901946 13.316636 -6.407434 4.147656 -13.891454 -4.615634 10.131336 4.720319 6.413099	Sulfinamide-coenzyme A(4-) is a sulfinamide derivative of coenzyme A; major species at pH 7.3. It derives from a coenzyme A(4-) and an organophosphate oxoanion.
128762	-1.3491309 8.008893 -3.1279309 -2.095009 2.9547749 -4.9320717 -11.277573 3.1455595 -6.661118 4.0732784 5.9852004 -7.694343 -0.3625955 7.672674 1.0453038 -2.9177697 4.4558344 2.7401514 -10.67855 5.8782444 -6.8053455 -2.0066192 -2.287621 -9.643322 -0.5089295 2.456163 -1.6779283 7.2039957 -1.248391 -7.4625044 -1.4426975 -0.59721047 1.179545 6.365116 1.1476799 5.4452734 2.0141034 5.8965955 -0.863733 -1.3767664 -3.2796795 -2.2223015 2.7157066 -5.697165 -3.1726894 -1.0253093 7.3626122 -6.0910053 0.13404405 1.7527382 6.369792 0.002902165 5.1746783 4.3759093 -4.25496 -0.70515674 -1.3339418 -6.7058578 -5.7721634 -1.9934363 -1.9319302 0.63756853 -0.13892308 4.3931823 -0.3201918 1.6838925 0.11854114 0.3957686 -3.8842614 5.30209 0.9346974 1.106964 -0.8946769 0.18116726 -2.3380604 -3.5207498 0.35849202 8.884987 12.964818 7.5054655 3.2617893 -3.510343 0.82590014 2.380612 -0.73878 -1.5295866 4.184529 0.9834839 13.505675 -4.1456146 -1.9918709 -4.597001 -0.715839 -0.7706012 -1.5291425 4.15993 -2.4310167 -0.9052556 -3.3612747 4.680707 -2.0212524 -5.1474366 -7.0608664 -1.1478097 1.2224292 4.08292 2.141302 -1.1232703 -0.9679105 6.522513 -4.818418 -3.6569211 -6.6372294 -6.292391 7.144009 -4.834755 0.41516757 4.8726654 -0.21986929 8.617227 4.842057 -2.6765513 -8.339902 -0.8301416 8.710261 -8.746832 10.275087 7.10329 1.5768986 5.8069377 9.9822855 -3.9426444 -12.453161 5.823949 12.627597 5.8817096 0.32989112 -3.5413933 5.172245 6.357775 -5.621554 1.6873083 0.9297115 3.4123726 8.808881 -9.360133 -5.2774096 5.8490844 -7.229597 2.5425022 9.816808 -6.959264 -11.062788 2.7631173 -2.7034488 -3.073201 7.522225 1.3202765 2.3495266 -6.8080134 -1.9000164 -1.4959285 -11.000012 -2.802717 5.5277796 -4.0202966 14.138651 5.082543 -3.6738017 -0.25660074 0.42661893 -2.1911168 9.949669 -1.2631885 4.975975 -6.3340397 7.055994 1.8881025 -9.87513 1.1760689 8.063818 1.1612195 -7.87518 -3.2085578 6.191013 0.2769171 -7.8417015 7.926896 -1.9660113 0.3716935 10.638204 0.5842495 -1.6160331 -0.64262164 -4.627814 -2.9678245 2.8377438 -1.7712911 -0.9838051 1.3596361 4.743326 -11.347433 1.3979148 2.42698 1.9793854 2.0170166 -0.18469524 -3.777225 4.3155346 2.126468 -3.0703957 11.416446 7.696444 2.407833 8.733399 1.0125391 -4.386446 1.5066117 -3.732245 -2.858305 3.9916286 -11.692149 -7.2426863 -2.0479443 -10.340076 -1.4590881 7.1357756 -5.1415963 4.995658 -5.5272064 3.6493914 9.725645 3.7273498 -3.4575334 -0.8649412 3.0056028 -1.041394 2.2929246 1.5033046 0.7249932 0.25621134 -8.877447 -6.185217 3.393991 -0.91952974 -4.3932977 9.252914 1.9171714 -7.3431916 2.9326043 6.9591775 6.2948785 7.898645 -1.7459575 -5.7317514 -4.1234293 5.983325 -6.1192265 0.33361444 -9.330223 1.0741857 -3.0176105 -6.542611 4.3646927 -5.5770364 -1.0776198 0.65430003 -0.44969293 3.706747 4.539046 2.490422 -2.314628 2.8672261 9.650859 15.695243 -2.873448 0.6793863 2.8090274 -1.0252293 -3.6191206 -10.902114 -8.333668 -5.1985965 5.550105 5.0677853 -1.3420516 4.4737186 -2.6849809 4.7752614 0.8199875 1.5329005 3.48056 9.339482 -4.772268 6.1961727 -8.04637 4.5373917 4.7282796 3.3728151 5.221842	Hydroxyethylflurazepam is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a tertiary amino compound. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a sedative. It derives from a flurazepam.
53477601	0.28621817 2.6561034 3.3679867 -4.907889 0.45939103 -3.6456044 -3.279523 4.505993 -4.735319 6.095369 5.046217 -6.6626735 1.8168525 2.8887498 1.0628046 -3.3888826 2.5009387 2.5853605 -7.923361 0.89930725 -6.5671096 -3.3660586 -1.6212265 -11.069909 -2.0321705 4.241565 0.8366948 8.072138 -4.9114676 -3.5491564 -0.6186168 -2.789895 1.3586566 4.2779093 3.718406 4.26447 0.0013950765 7.612517 -0.9852997 3.88925 -3.2824664 -6.0205636 2.610506 -2.90865 -5.7708907 -0.30136096 3.6414986 0.47270614 -1.6218302 5.3634176 4.871327 2.4681327 4.2402267 2.9565053 0.9358598 -1.5096968 -0.027730227 -2.6597419 -1.2184453 -2.4611459 -1.3847336 -5.8705807 0.7565185 7.246922 3.9586606 0.5807964 -1.6483636 -1.8878472 2.1206443 -0.49230224 -0.99175745 0.5451684 -3.8422956 3.8303504 -1.8307891 -0.40202552 -0.50965506 5.405955 1.9690647 1.9424819 -2.195721 -1.5870984 2.2625694 2.505018 1.2830914 -0.23929231 4.582164 1.9839791 8.077778 -2.158184 1.5028944 0.877146 2.5344396 -1.7994155 0.927741 -0.5378947 1.3096646 0.8956 -0.47813427 4.2532516 3.2530665 3.1021793 -3.8794024 -1.1456645 -1.7219938 3.5632708 2.443269 2.1613333 3.169506 6.9363155 -4.07486 0.56742156 -6.339081 -3.7712145 3.1999476 -2.4288192 1.8630952 1.1944306 2.8742046 6.9038243 5.828619 1.9111278 -7.2969627 -1.1590656 3.2695928 -9.4021635 4.389178 7.441496 1.4865239 4.7153296 7.854711 -3.114158 -5.3518915 3.2691028 5.8924747 0.97963023 1.3245381 0.65555274 9.827753 0.6197274 -7.5881333 1.8304158 3.2362213 5.048507 10.211807 -11.284844 -4.125194 7.0929556 -8.170556 4.5799103 5.5583086 -3.4041138 -7.123862 2.240711 -5.087536 3.1164527 5.061765 7.108411 8.280218 -2.037466 -4.6018085 1.1668199 -4.710412 -5.6431413 5.3651776 0.17590691 8.247932 5.939435 -3.4586709 3.0451472 2.816733 5.381779 1.8933659 -0.4849214 0.032882318 -3.0788386 10.273937 2.3218002 -9.430691 -6.538042 4.7844176 -0.87330925 -4.174636 0.035067394 5.5840325 1.8099158 -2.3707678 1.7551568 2.1018264 3.1065423 5.299258 6.2586007 -2.3365614 -0.78969985 -0.698107 2.8586378 0.82415795 3.0414805 3.54473 1.2371261 -3.8027804 -4.757386 2.8729873 3.5069492 -0.27576336 -3.6650367 -0.70256394 -1.259909 2.2288895 1.9074328 -2.1081629 3.6076438 4.1160703 -4.088783 1.8451927 1.089288 -6.5318446 2.4661117 5.1191297 -2.5458996 0.33302602 -2.2528646 -5.441063 2.4277134 -12.644986 -0.07155123 -0.358339 0.13246647 -1.6908933 1.3390682 0.22519737 5.1440787 -1.4367518 -3.2734618 -0.88279617 0.52994955 5.455119 0.85250884 -1.4406406 1.4555461 0.7115984 -3.563979 0.7889714 -1.7405089 2.254778 0.7162542 2.3525136 -1.0196395 -5.3594832 4.538009 4.284069 4.1483107 2.6760647 2.4417603 -1.3264846 -2.5774689 4.319554 -7.4120607 -3.3926096 -4.7586746 -0.11095825 -3.1704617 -3.059569 -1.6112722 1.1680908 -1.3128629 2.709259 -2.7053487 6.0263705 0.4920672 -2.3067415 -1.0746185 0.12993087 3.493869 7.5569854 2.7721744 -1.8327185 1.1990093 2.602303 -1.2394818 -5.0984 -4.978566 -6.574087 0.4329133 8.230204 -0.7189561 1.2862829 -0.14609773 6.987164 4.1858344 5.7812843 1.4694307 7.0478888 -1.9360486 2.244419 -6.5157943 2.8832603 1.8081764 4.4908543 4.2913156	Fingolimod(1+) is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.
6453841	6.737406 4.2138166 -1.6496656 -3.435171 -5.9839067 -7.1261034 -6.390948 -0.28945926 1.402516 10.73221 6.5809264 -7.398277 -1.5663366 12.542727 2.6090596 1.6876515 11.990244 -3.7677815 -10.619563 6.534461 -9.64135 -9.77029 -9.154801 -4.0150223 -11.123278 2.388457 1.6733354 18.695004 -2.6170833 -6.456157 1.619835 2.5889945 -1.5953076 8.188861 12.589143 1.4578134 -0.6088638 4.348193 -8.095621 1.9936041 -5.7403107 1.1644516 12.120432 -1.4949723 -2.5330255 -3.7762794 5.2900095 -2.360486 -2.4889545 7.6853447 6.6105556 -4.263151 7.4992623 -1.8828706 3.5596764 8.707681 2.5038102 6.948206 -1.5165584 -1.8115644 7.174617 -11.222481 -0.9247678 13.978777 -3.246714 -3.5285628 3.539022 4.1309404 2.2028332 -3.3518546 -5.0410576 5.4448113 -7.1024117 0.46430263 4.4770174 -5.509802 -2.7578099 10.046596 4.7486496 4.6459293 -4.34997 -0.25144598 0.07785707 8.985379 3.9285693 -8.940869 7.137688 -3.4401748 15.158896 -5.333575 3.4496636 -3.3186684 -2.9004064 2.545158 -1.668044 7.6658387 -2.5124993 2.9042003 -4.132024 0.541251 1.4272666 -8.020539 -7.8811674 0.15729386 6.1816087 4.0396686 -10.307813 -4.063183 -4.7464705 9.695036 -10.3807 0.18715876 2.471984 -1.5044341 5.7478395 -6.1927004 -1.1959301 0.41958123 6.207415 8.819259 3.6362019 4.904425 -3.82131 -1.9104676 6.0568705 -11.866392 10.194964 7.42747 -5.949097 9.974924 6.1012073 0.7051219 -11.305427 2.3678946 8.5550995 1.606422 4.673225 5.594105 10.733768 5.9304185 -9.459095 0.4038004 1.6118524 6.9857693 2.6863058 -9.9684515 -6.6294713 6.2344394 -6.700161 2.117134 -3.9558847 -4.8425817 -8.42929 5.474514 4.7248387 -2.5403974 5.1262946 6.6732845 7.783372 -3.546639 -6.6655235 2.9099479 -8.127646 -6.3917055 -12.597182 -1.1876038 10.012639 2.9723742 -4.510901 -3.5102384 -0.48761842 7.5347857 0.5358249 1.7589104 -2.961147 -4.538911 2.2825997 11.745589 -5.2858763 0.54563904 -0.970834 5.0670586 -7.965378 0.38416258 7.177046 0.22771175 -1.6630775 0.6418338 2.8716974 5.3148108 7.9387207 8.803044 5.1953654 -7.652774 4.2124324 3.955833 6.7894044 -0.52355254 2.5273848 4.141836 4.6449194 -0.018748969 7.7326202 7.7606497 4.4051642 5.719396 2.3184273 -1.6258874 2.6129026 5.5703177 2.562856 -1.8303487 -6.8523917 -5.3302374 1.2154663 4.923442 0.30370653 -2.9171185 0.23158002 0.7087794 5.6896605 -7.2029037 -3.3605213 0.45173067 -2.315198 -8.783008 -4.505624 2.6214936 -0.6468589 7.40829 -0.13711777 0.08207764 5.0330987 -1.8302866 3.7976649 2.394343 4.918794 1.2903429 -0.7923764 -9.883439 -6.7695575 -0.2939308 -1.9782153 0.99286443 -2.6130757 1.385194 -1.6647339 4.398203 -3.2588143 -5.371114 3.5617914 4.1320767 -1.1073865 5.1641474 -1.080262 6.6691904 6.1133566 -4.654792 0.53659356 4.0660033 -6.226501 3.7283792 -5.8386207 -1.0270474 -4.995351 -3.8812745 3.404643 -3.464905 6.6527643 -1.0840676 -1.5501568 -3.0703483 -6.2712083 6.8686104 10.200879 -1.898021 -2.812455 -1.2095104 -2.1334877 -7.517987 -12.062223 -2.764022 -1.6193655 1.8380839 3.045622 -8.268341 -13.440669 -1.9149058 11.808295 6.219843 4.3909903 -0.39952576 15.102225 -2.8872924 -5.6313176 -14.293947 0.74235755 -0.7402196 2.5768104 5.489502	(20R,22R)-20,22-dihydroxycholesterol is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, a 22-hydroxy steroid, a 3beta-sterol, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.
5281235	15.486235 11.735285 1.1489364 -12.3060665 -11.25208 -8.754346 -15.647109 1.0510557 -10.822755 15.591917 28.65103 -11.954886 12.699636 17.695446 10.102477 -10.887154 19.039684 -1.4578817 -20.279543 6.9565463 -0.49580398 -14.355469 -8.12283 -10.583189 -15.182557 2.0295727 14.194724 30.257648 -5.0501866 -17.06798 -1.750256 3.2858336 -4.7655907 8.229033 25.323587 7.6476955 6.9022446 0.045762897 1.9177086 1.2791725 2.344306 1.225363 10.412143 -8.1450405 0.14240617 7.819439 0.41807425 -5.3736506 -0.8836742 -3.6489358 14.648418 -1.3194784 0.115911454 4.564359 -0.3987227 5.110712 -5.946934 6.9865236 1.9694061 -4.3704934 10.8304 -1.8689706 -6.376286 14.487947 -4.9125395 3.1867397 4.1106925 6.121435 6.3518744 -14.949686 11.57524 -0.82000387 -20.560524 -4.9611435 -3.6824327 -4.888882 -14.2917 16.112663 12.179018 11.139915 -6.672184 -0.92956805 -1.2016383 18.715181 1.3673358 -3.9744358 -10.409612 -12.296433 16.004232 -7.224575 2.4728172 -1.092521 7.5477395 4.8712277 -2.7615356 5.706281 0.9762207 0.81206524 -9.285696 0.3794634 9.046513 -16.003588 -10.180882 -0.5379402 0.51648426 10.282054 -6.222771 -6.4723854 3.4018948 5.8362164 -6.4138074 7.3513527 -14.577381 -15.133247 4.9665604 -10.565203 -7.3253508 9.3963 8.849392 19.59858 11.694767 -1.9716389 15.049969 0.2820064 12.828516 -22.708841 14.895905 7.039555 -5.3118005 13.029389 2.3748322 -2.0821903 -19.655437 6.154463 13.309793 -1.7330084 0.35808033 -2.1924803 22.6452 19.420202 -3.2504983 0.97586834 1.3793668 8.122607 8.238569 -28.482632 -14.845495 10.640977 -6.6617374 -7.6389904 -11.887551 -2.4613936 -16.80321 8.743748 11.592426 -11.215429 -4.437168 11.6737175 16.319763 -11.168465 -11.163326 12.460622 -0.47765768 -7.827812 1.8597584 4.1115813 5.705391 17.73033 -9.13298 -2.9151268 -0.48576346 19.49635 -2.523624 9.427963 -8.82291 1.0292904 8.000595 10.444155 -2.2391229 1.3958869 2.7064054 -0.4965663 -16.673058 -3.5460527 0.14139536 -1.2274252 -17.579203 4.0106955 -5.243847 0.39178878 9.714388 13.078361 9.96002 -8.400661 12.780243 9.469481 17.447788 -9.871043 10.433731 8.043403 11.302447 4.8534374 2.382538 6.944693 -3.8958519 -1.7020489 7.802797 -11.1964655 11.159861 -3.6309314 -0.904617 7.6918993 7.2569695 -4.8323536 10.2148075 -4.585101 5.4370456 -8.8882885 1.6563089 3.0941734 6.34025 6.4795384 -12.020955 1.0808151 -8.265847 4.2651234 -1.0998439 1.2889376 3.1259685 8.880607 1.0032139 8.324192 4.689192 -9.497821 2.0777438 -6.475825 -3.7208986 -10.021798 -7.871858 -19.169567 -7.8286476 0.92312706 -4.5850296 -4.8237844 -6.1904593 9.43547 -4.338321 6.144252 -7.166403 5.162745 2.8262887 5.967433 0.8689734 1.1536803 0.686066 -2.250881 10.454818 0.39737284 -3.0391636 -8.365325 -4.0705576 -6.0991383 -13.896465 -1.5087364 -10.655202 8.441437 13.426883 3.5860798 8.555053 -2.6119432 -4.1147637 -6.7412767 0.8384657 11.537597 -7.545966 3.621101 -0.37204778 13.063823 3.2965255 -4.8699536 -20.740635 14.737257 -5.1142035 1.2193341 2.1590736 1.0562222 -5.898104 2.6431336 11.106902 13.6022005 6.162763 4.517223 5.8407445 4.6022186 -7.2756114 -10.051235 -0.03498368 4.7471714 3.9723399 6.110682	Beta-cryptoxanthin is a carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges. It has a role as a provitamin A, an antioxidant, a biomarker and a plant metabolite. It derives from a hydride of a beta-carotene.
6918990	-1.3864163 6.2931724 -2.2542846 -4.3684707 1.6787591 -6.7738996 -9.366028 4.616573 -4.3895836 2.0229454 5.1013875 -5.524118 1.3866534 7.263574 2.0989716 -3.2977872 1.9867676 1.6362613 -9.05697 4.7243114 -6.4695606 -0.8954821 -0.9982523 -7.391089 0.9211344 -0.61598194 -0.9582064 6.762533 -2.4244695 -5.684774 -3.0684338 -2.1096506 4.4131875 3.3637226 -1.3588959 5.306348 5.129624 2.616881 -0.30591875 1.5522453 -3.6640859 1.0228951 4.4366136 -3.2809522 -4.812292 -2.3976126 8.747807 -5.521674 -1.8007152 0.8665257 7.4241734 1.3093452 5.220744 3.818116 -2.1677868 -0.75681645 -3.1375937 -7.317927 -6.3154297 0.15187444 0.111240484 -0.5091059 -0.66335005 1.5343663 -1.2648556 2.6422222 -1.8241776 0.022087198 -1.122095 3.9464633 0.91006887 3.4420667 -1.4299314 -0.42914212 -2.9290507 -0.03475441 -2.7519805 4.717711 6.6336713 7.624746 3.2922242 -4.900809 2.6976676 -0.3522455 -3.2757363 -1.1428533 2.3426824 0.57988787 7.131562 -2.468146 -2.7003195 -6.6519656 0.4641977 1.0113481 0.25591433 2.5713046 -1.5780954 0.07166493 -7.707382 0.5902106 -2.8015637 -3.5779219 -6.1814575 -3.4465997 2.643848 0.7707752 1.295479 -4.3909926 1.25007 3.1881826 -1.753407 -5.0283523 -5.113764 -3.8212342 6.227045 -3.731545 5.9905133 1.762429 0.7379428 5.4419928 2.4824665 -3.8732154 -5.831366 -1.5250876 7.0372334 -5.2767644 4.6186256 5.610146 2.2934206 1.2645001 7.108436 -0.1413778 -8.787833 3.466293 7.30907 3.7126896 -1.935409 -5.232682 2.9037812 4.770594 -0.85712904 0.657634 0.007596668 4.151151 10.521597 -8.297795 -2.0590677 3.1853101 -6.5448213 1.7908052 10.483351 -5.666182 -11.723543 0.9900304 -2.3238845 -0.46549812 3.9658237 0.5662894 0.75624585 -7.119504 -1.7869356 -1.6052871 -6.5359244 -3.0963426 4.669838 -6.0417323 11.713954 3.6453788 -3.0309455 -1.5654588 -1.1536493 -3.2617178 9.03787 -1.1520857 4.9888396 -4.764798 4.40072 -1.3161483 -4.4105473 -0.45221853 10.513019 -0.022319477 -3.7232473 -1.68984 5.201389 0.60099757 -8.285254 4.5619655 -2.8934684 0.7447734 10.333646 -1.9402848 -1.5808799 -3.0296075 -6.874752 -1.8358293 1.8161889 -1.1279962 -1.0126731 -1.669233 1.1738585 -10.789671 1.470012 2.177086 0.60627764 2.4893658 1.5654976 -2.5344183 8.153874 3.4649348 -1.6771469 8.128912 3.3863437 3.8366487 5.759488 1.4292768 -4.5567465 2.3290784 -1.3341423 -3.2991617 3.4699392 -10.711167 -7.6429343 -2.3873165 -8.622092 0.97519416 7.512268 -5.113704 1.5421684 -4.064735 2.0578878 9.170199 2.4538112 -2.0585742 -2.1699307 -0.06839505 -0.90618384 0.6096886 1.4762055 1.3798325 1.390296 -6.941493 -5.570572 0.9675963 -1.0921477 -3.7238944 5.3789682 1.4437821 -6.2790813 2.1100416 3.0914946 6.770915 5.0416465 -2.642344 -5.9358335 -0.33315444 4.9587455 -3.835918 0.57892936 -8.253953 -0.452479 -2.0903568 -5.87634 4.727437 -7.6346927 -2.0015693 -3.6118407 0.52208924 0.3462863 4.7527194 2.5516026 -1.2862318 3.0704088 10.108709 11.728564 -6.1270757 4.017862 4.830056 -3.4907424 -1.2277536 -7.2454376 -7.6849446 -5.4466777 6.424167 2.6716847 -2.075564 5.4934006 -1.8669425 3.8892725 -1.7768996 3.9322546 2.6760027 6.1407776 -4.9721956 2.514511 -3.4482718 1.5503541 3.6512694 1.464304 4.076679	Lonazolac(1-) is a monocarboxylic acid anion that is the conjugate base of lonazolac, obtained by deprotonation of the carboxy group. It is a conjugate base of a lonazolac.
24892730	-2.8983011 25.815958 13.320719 1.0275124 3.5247276 -59.6665 6.4465857 0.25644636 36.841774 11.054339 -2.5580583 -16.408878 -28.246367 24.90073 15.264089 -7.739845 15.70261 -21.515339 -71.605286 34.29305 -17.07828 -40.983 -32.040108 -14.1527195 -29.924755 7.9982347 4.629151 17.333078 4.491954 -15.499859 4.9864244 -2.320518 9.632371 25.372053 51.956463 -1.9043399 -12.446561 28.567953 5.3716807 -2.1303895 -34.902233 10.308717 -7.323748 2.309774 -9.949036 2.387267 -1.4359767 18.106499 -2.4742358 57.647408 21.13124 -8.918261 27.265018 2.2360654 43.560417 0.4968559 -11.73499 24.503132 -12.619216 -6.4281216 11.270468 -22.205038 1.7991518 18.13808 -15.4112015 -2.4885218 9.550921 12.238211 -2.482882 -23.389923 2.3816109 14.397495 -25.285284 15.550383 3.628202 -16.372606 -46.305443 34.84832 -5.2564406 6.3958135 -21.380539 -20.93159 -13.393942 6.060798 11.852501 -3.405905 29.064054 8.272715 20.77463 -12.037592 -2.3993626 -3.5509222 -0.25651786 5.175234 -3.8034196 -15.268781 26.390306 8.63513 2.4315755 -10.134262 26.830883 0.2935141 -39.21769 -1.153214 26.477657 12.724541 1.604021 5.975462 6.909787 11.749026 -20.284483 17.48726 14.071049 -6.976619 42.61476 -26.099747 -14.212315 11.009232 31.093891 21.456114 29.45157 8.806839 -38.4514 -9.578373 15.4055605 -56.549057 44.07645 22.53994 -35.5958 23.475752 -0.63659155 10.216079 -31.21579 43.134243 63.783062 13.835761 19.911161 -8.575348 39.674244 38.878498 -23.408836 1.1765755 11.784769 10.506436 64.23213 -18.200888 -23.042162 46.177563 -36.95281 8.560145 30.376394 11.689202 -28.647818 8.229897 -2.8622115 21.265032 52.35063 29.754976 54.169796 -13.038804 -49.177456 4.413152 -25.149647 -1.0076799 16.812893 -7.966076 83.05466 19.395452 -27.610132 -1.335442 23.638714 32.064312 23.675755 -9.691822 -8.696035 4.227885 35.262848 31.042944 -5.096504 -0.7665334 -31.853582 6.904294 -28.213526 -1.3530843 5.241471 -11.313706 13.5484495 -25.941721 7.8458095 -5.694833 18.276148 16.633074 6.4304466 18.732822 1.5982723 23.59573 4.05277 1.895381 2.8001556 5.459976 2.420106 -3.9483097 17.274712 37.24453 18.120268 -1.6614796 -9.817583 1.234418 -0.2790364 26.052656 7.616354 -6.4204617 -24.670883 -10.760327 -16.619915 22.754097 -5.578908 3.5853622 16.316435 -20.103056 -9.194131 -8.765168 0.9174995 26.774345 -10.220413 -30.636173 -28.59168 5.4803133 16.389212 9.588754 2.6592283 8.30349 9.87256 7.1347427 -8.797023 2.2486312 35.738255 -2.198178 -37.987156 -17.396343 -11.590379 -7.3956246 -3.45036 -4.24434 26.697214 7.3953366 2.3952513 -21.451849 -5.085144 -6.284332 8.785049 9.34602 -18.39732 15.473247 21.648848 27.486956 -2.2945607 -44.441845 -20.889341 11.431586 -22.786581 -16.55561 8.820975 -1.6022655 7.426415 -13.405403 22.098995 11.772357 24.404467 -3.8438182 2.625317 4.809754 2.7194574 -2.5675502 45.378338 43.644405 -2.8356397 -22.707355 19.570337 17.719582 7.415558 -12.811598 1.7913604 -1.4849303 27.504526 -26.255053 -16.56823 -15.22701 33.72771 9.325507 8.996747 -16.214651 48.883953 -3.4213648 13.787469 -37.96931 -7.3732324 -10.521691 22.708454 11.707696	Phosphomannan is a polymannosidic phosphodiester in which one secondary phosphoryl is linked as mannose 6-phosphate and the other as alpha-hemiacetal phosphate. It is a mannan derivative and a polysaccharide phosphate.
442868	-1.7000967 3.2199333 -3.094163 -2.5793161 -0.5375351 -7.715653 -7.5697217 2.5389028 -1.0395405 1.6036526 9.133279 -10.35373 -1.1489451 15.964819 6.643214 -0.09984456 8.910354 0.70145905 -12.895185 6.956704 -4.617547 -4.476059 -1.4435687 -6.0698004 1.0761877 -1.257643 -1.3590474 12.405133 -3.7650392 -2.1729336 0.7686786 -1.4301624 5.0521636 5.588418 3.1546614 3.2781055 1.504921 0.79293394 1.183667 -2.928869 -1.4580584 2.1778352 -0.16569526 -7.0452843 2.2783918 -3.4890518 9.984108 -6.62816 3.405507 7.1753182 7.191793 -1.2787327 3.2460089 4.016328 -2.928166 3.360585 -7.1791925 -4.148199 -6.424007 -3.0556402 -1.9088942 -4.194096 -3.3407214 3.9021437 0.01885441 -1.3387922 0.6514929 3.4596882 -0.67073846 5.4937615 2.3199553 -1.9698513 -0.5776087 0.3577546 -2.007832 -5.2087564 -7.89167 14.945365 9.647959 9.126967 -1.631569 -6.5203047 -0.5473093 2.225479 1.756213 -2.7352326 0.10396292 -5.0603933 14.011036 -6.220826 -1.8029728 -8.089878 -0.6726119 -0.24867705 0.86051977 4.300498 -0.21744807 1.0158362 -4.828072 0.10668495 -0.24032167 -10.280373 -10.032085 -2.251722 7.182038 3.4329984 -0.8310227 -5.9013133 0.8166146 0.2153695 -5.4968357 -1.8729949 -2.5281045 -0.83332217 11.561513 -6.2529984 0.70881605 -1.6550906 5.702459 8.242228 3.2985032 0.8803418 -5.5135493 -1.8539456 10.03076 -8.591953 7.6250143 6.592355 -5.819289 4.042378 3.7159154 2.7334719 -11.630072 4.096089 13.0006895 5.621003 -0.08384381 -2.819237 3.8643243 9.778775 -3.2391534 -3.341416 -1.5315769 7.210683 11.813142 -5.057499 -2.5645187 3.9381018 -7.760883 0.4714669 8.8992 -3.2521653 -16.479939 3.0570977 -5.191506 1.7068288 6.2892017 2.2881365 1.3845211 -9.409789 -5.4086714 1.2592368 -4.9214673 -4.4907146 8.373354 -6.7962236 14.99425 7.240329 -3.3183393 -6.624213 -0.7178606 3.504058 8.159813 -2.6414948 0.91688883 -1.3230562 3.4382951 2.661124 -5.782345 4.0538626 5.8157387 -1.5620991 -9.188718 -3.441453 5.560011 -4.2637854 -5.5395384 4.2886195 -0.4443227 3.4746652 6.9796863 -1.0967158 1.8227124 -0.67324424 -8.075313 -0.2681585 3.0571022 -3.1847584 -1.4542916 -0.088915214 5.0105176 -9.3887825 2.4729183 3.4447696 1.2393434 1.1302346 0.44738546 -1.9869119 4.60887 4.1351376 -1.9333925 5.697234 -0.2538101 0.9868149 4.403677 3.022238 0.15460032 3.9331183 -3.7402802 -3.333559 4.514622 -11.74907 -5.610558 -4.2542048 -6.135827 -2.5900846 7.3006973 -5.267113 1.0228271 -4.231093 3.8084652 7.857572 3.1812599 -1.063785 -3.3170319 0.5161155 -2.5200703 0.9697921 -0.4418335 -3.96039 -0.8513065 -9.335141 -7.732545 -0.28239793 1.0391754 -1.9647557 4.826397 0.3191381 -3.7796292 1.4893821 2.1413796 7.4291916 6.406118 0.61908734 -4.9670787 0.32817394 4.5610976 -8.438654 1.4951534 -7.95017 -2.241538 -4.6466646 -7.0477457 4.934563 -9.440492 -0.7084383 -2.3198545 1.4012165 3.1343575 7.7362666 5.197469 -4.8951783 -1.4903617 12.847612 12.491777 -3.5370245 4.4516983 4.4444275 0.29207113 -3.5128386 -13.128604 -7.2928863 -8.693742 7.9453773 5.849454 -7.172964 2.784465 -0.69569117 8.236894 1.8354307 1.084229 -0.5980103 11.306365 -3.0395415 2.0230334 -7.1418214 1.9232721 -2.7082655 2.0603533 5.882777	Phyllospadine is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.
44567057	-4.258889 7.001281 -2.9677048 -1.8384136 -2.7765954 -14.282198 -13.159105 -5.621899 -0.28417152 2.404598 20.321217 -17.928833 0.612903 32.463264 15.341014 2.9101903 14.6470785 1.0916178 -24.25487 16.662613 -3.5589976 -8.2635975 1.912069 -9.586328 -5.0496955 0.78661555 -3.332089 25.2702 -1.8727348 -1.6818433 7.9870143 -3.104791 9.988843 12.829293 5.8221445 6.2084723 0.8152467 4.3251963 1.6806608 -8.076983 -2.3680298 8.707837 -2.7256827 -16.631063 11.911258 -17.894827 15.534066 -16.609674 8.557957 11.521009 11.508424 -7.6544704 8.82067 8.128151 0.5841819 8.657874 -12.293472 -4.334707 -9.571246 -5.7888503 -7.2483106 -6.678449 -11.098316 13.176746 2.3738184 -12.089361 4.823353 3.6363144 2.2007802 8.813268 4.5544815 -2.0894923 -0.29686433 2.2455642 -0.6059644 -7.776318 -18.438698 27.008564 18.646885 16.354755 -1.7402784 -10.349494 -2.6528735 1.1306041 5.8263564 -5.788211 -8.335789 -13.953072 27.818172 -7.3754096 -5.098892 -10.490517 0.91827244 -0.7254327 6.7332745 8.208017 4.861998 1.950025 -0.8775574 -2.3581734 2.6934354 -22.799757 -16.6074 -6.0408897 8.1886635 9.182336 -1.9191283 -17.655064 4.803448 2.8056674 -8.328967 -2.8561296 -7.828637 -1.3547107 17.239134 -7.7026815 0.79409164 -3.6989944 5.215143 10.002388 11.741449 1.6255038 -6.132096 -0.6308042 19.092531 -21.199549 16.938221 7.8231945 -14.749373 9.263646 4.6507177 3.0208964 -21.858503 4.797375 23.159044 11.49288 -0.14624916 -1.4631026 7.3876567 17.717651 -11.848559 -4.27923 -7.3101964 7.772308 14.731718 -15.495395 -5.4431944 1.0788407 -12.119671 6.3337855 12.096814 -3.659347 -30.083763 8.810598 -4.545626 7.6831408 14.74568 1.482951 3.730793 -17.09828 -14.061264 1.4815086 -5.243694 -5.7062316 16.357845 -8.170353 19.314373 15.006129 -7.018404 -9.1916065 1.6225227 4.861129 10.635033 -4.268111 3.429583 -3.1725838 4.40406 9.426824 -7.300621 6.094172 6.7424426 -0.23813576 -15.084168 -9.51588 10.224757 -8.351871 -10.73416 5.775578 2.2398467 5.710372 1.2033074 -3.8978133 6.671367 -1.3174348 -10.212529 -0.9513064 7.2985525 -11.64132 0.90766174 -0.36810485 10.392187 -8.997334 8.559351 8.810499 3.3726027 0.98187536 -6.5010076 -2.4197028 7.187866 6.8464127 -6.60205 8.814126 -1.2761648 -7.1929126 8.087379 2.7317557 2.0025673 9.411247 0.19369778 -2.6784322 12.7635145 -17.675066 -9.6378565 1.0745031 -10.571949 -7.4837136 13.969366 -5.629612 2.315915 -7.39 9.341554 16.043201 4.469979 -5.8180823 -3.0178688 2.48934 -5.8018336 1.7576023 -0.40333858 -6.6511445 -1.7268816 -12.808898 -9.320522 -1.7030884 1.9738367 -2.1443515 7.200091 -0.32262602 -3.1182647 0.033571348 -1.806178 12.185813 13.884726 1.0044115 -6.383888 -0.9671994 2.9567423 -12.918917 2.5934374 -8.512948 -6.928283 -10.631237 -9.475698 7.138723 -14.722492 -0.3636514 -4.47563 2.5790455 0.9745829 10.586697 5.677426 -10.262129 2.9198918 18.768518 19.501335 -7.0469017 10.443848 9.3409195 5.6362724 -3.4198678 -25.991175 -12.426793 -18.750517 15.718271 14.764931 -13.206802 6.088684 -1.765629 15.1831 -0.68068653 0.30968308 1.6446193 19.256691 -6.6348486 4.6468453 -11.675437 -0.054824956 -6.4440837 3.2688808 15.593987	(2S),(2''S)-8,8''-5'-trihydroxy-7,7''-3,3''-4,4''-5''-heptamethoxy-5,5''-biflavan is a biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a polyphenol, a methoxyflavan and a ring assembly.
25245113	3.155659 3.8211627 -0.29742587 -8.808257 -1.141937 -5.835267 -0.97331625 6.2307982 -3.2306056 4.767786 5.777899 -11.059799 1.0623208 3.1915274 -0.50083995 -6.0351443 -1.6331941 -0.6631383 -8.48038 0.1519376 -7.994942 -5.614991 -5.64564 -9.030926 -6.296851 2.307676 1.2514086 11.792829 -6.072688 -5.72697 -0.71187675 -2.6760256 -2.1666381 4.872225 9.985618 5.4467916 -2.2171504 5.979435 -4.4241056 3.3664923 0.09977649 -5.07059 -1.5860909 -5.6900053 -10.218238 1.0774688 1.3854123 1.8089948 -0.6774225 4.7130275 7.5487027 -1.7024685 5.0252924 5.8909197 5.5649858 -4.9004483 1.3655212 -2.4682596 -2.4510183 -4.663958 -0.2741206 -9.692821 4.533249 11.727848 0.76044184 3.7167902 3.6088054 -0.7953789 4.2302694 -2.1503675 0.22870547 4.1096134 -9.830158 2.2505991 -3.4848773 0.23606242 -6.0050464 5.62971 2.7156026 2.0406594 -5.9746213 0.22651565 -2.0421364 3.2603395 1.3313681 -2.422576 6.218917 1.8212781 12.104933 -2.1175694 -1.5162951 2.736228 4.0418963 -1.8662585 -1.8571441 4.110241 2.9883063 1.2245994 2.1922774 4.0415745 4.381819 3.7365441 -5.0653996 -2.9962535 -6.320281 2.0267868 -2.37681 -0.13067815 2.5855987 8.182521 -6.4632487 -1.514601 -8.5578575 -0.010530636 1.3488642 -0.9347204 -1.3358687 1.6849993 5.037355 9.092834 9.900564 3.370023 -5.2559915 3.282525 0.56098837 -12.108271 9.499249 11.422283 -0.7498328 3.8417995 10.812878 -3.8713953 -8.087617 4.5375166 5.2197394 -2.038504 2.4960153 3.1052756 14.8096695 0.37949538 -5.734533 0.15656674 -1.919358 6.0448246 7.080258 -16.234558 -1.6064 6.960973 -7.824127 1.8797855 -0.8051095 -1.1803896 -11.791687 4.29268 1.7570401 -1.5718739 4.639158 10.168188 10.38571 -1.5144076 -7.3859286 3.34534 -4.658495 -8.487388 2.126748 -1.9442246 4.968554 6.361651 -6.534911 2.0572858 2.8818707 10.741599 -2.0994272 1.1895669 -4.676729 -6.14536 10.715132 7.5465617 -6.8836117 -12.542644 2.1336873 1.5050923 -4.1374626 0.46088168 6.261751 3.3254862 -1.2064772 2.6024878 3.2910457 7.4833517 2.019644 13.153223 -1.1327837 -3.930675 -1.4030524 -0.721525 2.7683847 2.7964792 0.45618287 2.12798 -5.090722 -0.07526421 5.2828784 7.53094 1.0648303 -2.8670976 2.2045004 -0.637667 4.400922 3.228467 -2.7761989 -2.067553 -2.229744 -5.664837 -2.2137794 -0.6973644 -0.73018086 1.686787 8.824435 -0.7493725 -3.3848605 2.1002712 -5.5236597 3.1947236 -13.416512 0.24902768 -3.766747 1.9622847 -4.438605 4.940599 0.74561656 3.6560588 -4.7903914 -4.8982334 5.315284 -1.3156717 7.717655 -3.2190673 -1.4720143 -2.5786314 -2.0658324 2.6180627 2.826188 -4.4187417 4.7614374 3.2492213 -1.2299242 -0.97518396 -2.5911875 2.7602284 3.7272696 -0.4425462 1.5265062 2.0191493 -0.3196182 -1.829049 3.321261 -4.870887 -2.8707283 0.31737748 1.008278 -3.5559638 -1.2732918 -0.68389225 5.940428 3.8178144 2.3491893 -0.6121861 4.761833 -2.9275737 -1.8800988 -3.3323703 3.1653953 -0.42301968 6.64934 5.5547624 1.7311431 -1.6739254 3.5777595 -1.2569242 -5.5733075 0.99201804 -5.972598 0.40448034 7.4405284 -0.72928 -1.8504491 -1.836086 5.6151366 3.6496596 8.551038 4.5143924 5.278525 -3.873066 -1.1214821 -8.912912 -0.8694936 3.1672065 2.4879608 4.690379	Phytyl phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of phytyl phosphate. It is a conjugate base of a phytyl phosphate.
5269	0.2366639 4.342509 -2.4919941 -0.92546934 -0.091602504 -4.822476 -4.810897 1.8983507 -2.432855 1.1324208 3.7963464 -3.3596373 0.21119308 7.2817917 2.9208767 -1.0266783 3.5041666 1.8249145 -5.4753036 3.0747657 -3.614216 -1.7939603 -0.98061156 -2.4923701 1.0130354 -0.15065911 -2.357377 6.4121037 -0.5029425 -2.6369238 -0.72316754 -2.021201 3.503738 2.364515 1.1687583 2.2117476 1.8977754 1.0487249 -0.6493823 -0.68451715 -2.5019827 2.276469 3.421169 -3.284726 -0.40390354 -2.5107577 5.6439176 -2.578672 -0.71210593 1.4179442 3.580163 -0.302625 2.2157016 2.3562508 -2.1641269 0.4172536 -3.965375 -3.4731488 -2.9442713 0.70773876 -0.50560355 0.63586426 -2.159277 0.6722178 -0.72736365 1.0802932 -0.2659219 1.1161507 -1.3146203 1.4941164 0.17721194 0.7500725 1.0764844 -0.48774862 0.9917354 -2.0116098 -2.6318617 6.443959 5.1247854 4.679448 1.6015716 -3.1125832 1.2750733 0.77750087 -0.8741679 -1.6832156 0.8844142 -3.843898 6.85988 -2.9275458 0.13971595 -4.978374 -1.5843345 0.13319011 -0.30534458 2.426084 -1.336453 0.2302464 -4.454542 -0.53244066 -2.4581506 -5.2675667 -4.2302055 -1.7977188 3.4450665 1.0098071 -0.18677911 -4.01012 1.1844425 0.6806687 -2.3621695 -2.3771474 -1.9209024 -1.414675 6.174453 -3.15028 2.2007556 -0.4809711 2.3102129 5.052937 0.727098 0.15982196 -3.919691 -0.7667893 7.5072556 -5.6377797 3.455319 4.345425 -0.43170953 2.4357972 3.4812236 1.3058649 -6.344505 0.43582097 6.122493 3.511261 -0.7783128 -2.7886758 -0.5199981 4.6521206 -1.0148164 -0.76941425 -0.2756127 4.4715614 4.5782824 -1.9351559 -1.4851646 1.2828028 -4.2628317 0.050255224 5.2243037 -3.7485392 -9.445809 1.3974379 -1.9598328 -1.0060067 2.6987514 -1.1470735 -0.65323913 -5.7110615 -0.42748246 0.0118998 -3.4127872 -3.338303 2.4770489 -1.8836002 6.0060534 2.4928474 -1.8368595 -3.6735718 -1.7463375 -0.22716707 3.979947 -1.0721916 1.034096 -2.2034836 1.2905123 -0.04437925 -2.9572148 2.0685682 4.6476216 -0.15458028 -5.0372176 -1.4019932 2.388657 -0.16460474 -4.5357327 1.795204 -1.6661508 0.41346782 5.2736797 -1.4495457 0.66213566 -1.4891418 -4.3663616 -1.2482358 4.2175727 -0.96179485 -1.8523803 -0.4931512 1.8326935 -7.2680035 2.0413811 2.6749728 1.9047484 2.0497253 0.584808 -2.4615626 3.9170318 1.8076082 -0.23329729 4.1413474 1.364296 -0.037590057 3.9047394 1.405814 -0.26980746 0.78596556 -2.0662644 -1.1492906 3.2827058 -6.4881163 -4.282518 -2.9498894 -4.179658 -1.0203855 4.255789 -2.861826 0.85400504 -2.4112272 2.218186 4.072229 4.334633 -0.89782983 -1.7947407 -0.38009858 -1.4179015 1.1274693 0.77667236 -2.482938 -0.58963513 -5.7749476 -4.8212576 0.5143679 -1.5594878 -1.6794276 3.403277 1.1513118 -3.4457974 0.5215616 1.9267541 5.123701 3.559197 -0.39118546 -3.2074275 0.8530708 3.8193545 -2.5362425 0.16826245 -5.5181417 -1.9884602 -1.5614729 -4.1535926 2.5752418 -6.611499 -1.8561392 -2.0832922 0.22352895 1.1621025 4.146361 2.1605873 -2.1090624 0.9960432 7.3181167 6.447716 -3.2187111 2.472701 3.8542714 -1.2461236 -2.135049 -7.6649985 -5.827502 -3.5724437 5.874221 2.0310116 -3.7973812 1.2994525 -0.77841306 5.074251 0.7270339 0.34454268 1.0891044 5.1310472 -1.6228403 1.5245972 -3.4055147 1.9437083 -1.2042191 0.106939316 3.8951812	Splitomicin is a benzochromenone that is 2,3-dihydro-1H-benzo[f]chromene substituted by an oxo group at position 3. It has been found to exhibit potential inhibitory activity against Sir2 proteins. It has a role as a Sir2 inhibitor and a platelet aggregation inhibitor. It is a benzochromenone, a delta-lactone and a naphtho-alpha-pyrone.
24755556	-4.50625 8.864626 -6.335447 -6.12367 3.1032102 -8.882459 -12.564918 2.0247798 -6.1484475 -0.3876707 11.269015 -10.373035 1.2040889 10.720935 5.242473 -1.5584793 3.2050202 0.57833946 -18.940596 8.311107 -10.169134 -4.5706787 2.8126187 -11.198481 0.090806045 -0.2520611 -3.838305 11.354572 0.46559453 -7.6954546 -2.9431806 -3.7885904 8.171675 9.152252 -0.43809262 9.209323 3.048415 4.1371236 3.2999432 -1.042399 -4.636178 -0.5151706 2.4407668 -10.359241 -3.8042736 -5.71897 12.919683 -10.638443 -1.3796345 6.377524 8.873045 1.1993023 10.454686 6.5038385 2.3448076 3.3700776 -6.407571 -8.033741 -10.523825 -0.18431424 -3.4818757 1.4515499 0.67573255 8.19487 -4.886637 3.6497438 1.0307989 4.460898 -2.8934798 5.9820437 0.2938672 7.444964 -2.7606735 -0.85777 -3.9874797 -0.9315915 -3.5103402 9.739214 13.348053 12.992608 2.8006308 -5.7020893 1.643877 -1.6656511 -1.4351995 -1.6613731 1.2109152 0.4591004 12.156116 -1.7243993 -2.3550105 -9.02149 -0.1699978 3.08536 0.99831027 5.1609187 -3.8744922 2.893638 -9.665126 0.76386875 0.59785336 -6.7075057 -10.365454 -5.7222195 4.8702564 1.9057772 0.9403429 -4.967947 0.9839418 3.152524 -5.0819244 -9.610815 -9.58533 -6.531681 7.770553 -5.8265524 7.0090075 4.5444117 -1.3608897 7.1248574 5.4956393 -5.9945345 -9.557228 -2.4327104 11.282429 -9.355841 9.2430725 7.6166935 0.75430435 1.89894 9.667294 -1.9057636 -15.723973 8.381421 11.372461 6.4664464 -2.7241905 -6.3999877 5.0267735 4.9918456 -3.2864432 -0.9538194 -1.7572244 3.2692728 12.451041 -13.464648 -3.2089927 4.8017645 -13.323321 1.8790249 13.068496 -7.3424244 -17.99379 3.7965767 -1.4376638 -1.8415228 8.711502 -0.6501483 -2.1540089 -12.190411 -0.96142614 -1.7203462 -8.9636755 -4.9941425 6.665347 -8.274118 20.809076 8.814814 -6.110145 -2.1642566 -2.7847054 -1.0780448 11.748266 -1.097983 6.574408 -9.086827 7.873877 -4.49904 -9.969319 -1.4125456 11.922369 1.1405423 -7.278775 -3.82229 9.728234 1.3414702 -14.04595 8.154661 -2.2402534 -0.25316125 15.32356 0.32472375 -1.9478226 -5.28154 -7.652442 -5.601581 4.795323 -4.34057 -2.631876 -2.8449857 4.923124 -16.05415 5.3085876 2.992309 1.5962558 2.3370845 -1.8622739 -1.5240868 10.243648 2.1284294 -6.852237 14.014318 8.069839 3.0230594 8.796732 4.087774 -5.618784 3.940213 -3.704766 -1.920471 7.040972 -17.678984 -10.040327 -3.4610372 -10.8436365 0.73022455 10.629591 -11.774432 3.7173507 -5.1459107 7.7011623 15.53372 3.5740795 -4.5049744 -2.5663183 3.2933044 -0.1846971 0.88014054 -0.0011355374 5.0085244 0.3192337 -10.137321 -2.965386 2.931394 -5.5142555 -4.2182302 8.312752 1.7839628 -10.344827 1.2039176 2.701656 7.791681 6.9686675 -2.6663082 -8.536609 -2.0458424 8.278093 -4.339302 2.522522 -10.943885 -0.0034075826 -2.4259632 -8.001592 8.390694 -10.023232 -0.9008736 -4.077751 0.919508 3.585454 8.128409 3.0288568 -5.4123135 4.021011 13.907752 19.911514 -11.573929 4.721928 9.565027 -2.1376097 -2.2227783 -15.99145 -12.529578 -8.224197 12.919605 4.6936474 0.44473687 9.921252 -3.302302 6.4335184 -5.0593967 3.835368 5.2988195 7.317824 -9.32018 6.8385897 -3.5452092 4.223261 7.0692706 0.049794786 4.7708573	Methyl N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalaninate is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a non-proteinogenic amino acid derivative and a tertiary amino compound. It derives from a N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine.
11966173	6.260825 21.952461 4.3090844 -8.095407 8.2037735 -26.262005 -3.0850382 16.797932 3.7189333 13.760216 15.7367115 -17.485245 -1.665203 7.7274218 5.087016 -8.806923 6.466785 0.28586757 -36.071854 14.59029 -21.903847 -19.505106 -18.218035 -20.19111 -16.878315 8.720895 4.629908 19.811872 -8.921429 -15.606075 0.67923903 -1.6373485 2.530297 17.856405 20.92363 9.802906 2.1958163 23.034344 -0.95777303 5.4714327 -13.718611 -1.2835654 -5.521051 -8.2688265 -22.563416 -0.27395815 6.315025 1.6463082 -1.8056288 13.250173 21.839857 1.3143102 13.483133 12.361385 19.540194 -7.3575172 4.1998396 -0.62062013 -7.9898033 -14.546691 4.101912 -16.646427 13.372581 20.94547 -2.971132 -0.8070911 5.8450475 0.85010123 5.7552166 4.0508733 0.42483407 7.2566795 -22.567362 11.742402 -1.5371976 3.4865727 -17.68974 11.471837 5.9878726 7.0854597 -11.329823 -9.882498 -0.34846526 11.444156 3.0413826 -4.107503 14.338354 7.5793614 20.643316 -11.618162 -3.7421012 0.11810145 8.468461 3.3620796 -5.353587 -0.16336721 14.187679 -2.909416 7.6668286 5.3151836 12.243425 10.686403 -13.732134 -2.9327822 -3.125742 -0.82702065 1.1477298 1.8875206 7.5875015 24.907045 -19.607708 -2.9776402 -14.752599 -3.1020174 14.320768 -3.7092075 -3.3934782 4.095485 15.156053 16.068708 20.316372 0.668501 -28.105982 -0.96026164 11.612083 -24.85858 30.760542 18.741835 -4.5785975 21.967205 17.209593 -0.75928617 -19.645391 21.077675 29.02512 -1.4190792 8.501555 1.6409339 31.759268 15.498825 -4.531276 -5.559626 4.148241 18.344004 31.177387 -27.402578 -8.174856 29.065392 -26.149206 5.251689 17.306763 0.12278347 -26.251736 5.72827 -9.524846 7.129669 22.571941 24.4147 28.388134 -12.102916 -17.119661 1.5385984 -24.11656 -12.344101 10.97052 -10.798334 33.15443 13.971211 -16.867184 0.19291681 7.8515635 15.594936 12.332111 -6.20332 0.3161229 -6.142891 29.242231 11.65128 -6.764675 -9.524901 1.9565309 -2.523321 -8.836102 -1.153512 18.258617 3.4867272 -2.889101 -3.988209 5.511497 1.6760132 16.519566 16.23102 2.063532 -4.880005 -4.8978186 8.432798 3.1096246 -1.226511 -1.0886555 -1.6968668 -9.894245 -10.965281 13.445507 17.071455 3.992662 0.63791835 2.494211 -3.7851982 12.247251 13.956958 3.9160037 4.31851 2.0858827 0.8625658 0.5203002 12.168448 -8.596942 7.777931 15.349609 -3.5046237 -5.077732 -6.5400076 -8.8353615 10.271295 -23.14347 -9.540134 -8.195415 2.7368665 -0.87111026 0.9090099 -0.13947114 13.324663 -8.804002 -7.1444545 0.26173562 1.7847108 21.571178 -3.4596457 -5.4775286 -5.1384 5.708634 -0.6224532 0.25896844 -6.1878386 14.658971 -0.9052714 1.5096191 -10.160211 -5.6906705 0.77057517 16.64251 8.290654 4.667325 2.3113325 -2.7152126 6.9707727 6.8950157 -22.853434 -7.65889 -3.2988415 -2.521728 -11.483075 -4.506394 -4.3646755 8.704881 -3.297222 9.15759 0.06677261 11.945589 -7.648247 -1.0871676 4.116938 12.222108 -1.8890389 23.190268 9.377723 -5.3135295 -15.109348 2.640602 0.6390983 -0.6063426 -6.696367 -8.382268 0.57399696 15.794535 -8.859143 0.5499593 -6.635506 11.102247 -4.3116164 16.668747 -3.612458 17.69983 -7.120811 3.0835602 -21.867184 -0.84111804 8.244601 8.142721 9.54999	(S)-3-hydroxylauroyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxydodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a lauroyl-CoA and a (S)-3-hydroxylauric acid. It is a conjugate acid of a (S)-3-hydroxylauroyl-CoA(4-).
51323	0.15116058 8.808965 -6.9358444 -1.7734702 -0.9397869 -1.9624083 -12.090666 3.164006 -9.754226 4.9440403 8.431011 -7.250785 2.3230553 9.179634 3.6519084 -1.7028389 7.1835213 2.3056655 -10.74777 5.1511636 -7.2081327 1.4221716 -0.7476533 -7.559997 -1.93838 -1.4910717 -1.0295343 6.7596693 -4.61175 -3.086181 -3.001248 1.9039785 7.1899414 4.4941673 1.5271147 5.041017 1.9042513 1.3621848 2.7417772 -0.99069446 -2.1536458 1.7575531 -2.2016551 -2.3650913 -0.3753646 -1.0598831 9.166865 -7.478967 -2.6550539 -0.20057237 5.402745 -1.1277288 5.066153 5.8884764 -2.1282682 -0.026903912 -5.1669765 -3.6317215 -9.380432 -0.9203538 3.541421 1.9818207 -0.31036872 3.18539 -2.3491602 3.6768546 -1.3232732 4.3945556 -2.8876958 0.54877186 1.5835944 5.0448713 -6.5338635 -3.356604 -0.82891625 -2.7322965 -4.8250046 8.865147 12.902855 10.263718 0.9183761 -7.783543 0.09971358 6.001005 -2.0326738 -3.1604612 1.8012313 -3.5971782 12.981456 -4.307351 -2.1121364 -7.393453 -1.7576939 1.5101558 -2.493865 5.1401796 -2.4653182 -4.9418087 -7.095835 2.2347791 -0.3247478 -7.9802637 -10.364423 -5.66469 9.193168 -0.68196946 2.5275917 -4.8553476 1.0744367 3.6943202 -5.598265 -2.1686556 -6.8527327 -3.9803355 10.024821 -9.177008 1.4145901 0.8041873 2.8389766 9.806663 2.2791247 -4.280388 -9.079716 -2.8362894 14.81551 -8.849479 10.60689 7.3042355 0.5557521 5.80075 6.4904494 -0.9201037 -11.634647 4.3863263 10.567864 0.35966545 -1.5793005 -10.792346 1.0538487 8.482655 -2.3438132 -4.042121 1.9506688 10.232452 8.599451 -5.2099576 -3.6954656 5.5934095 -9.9258 0.5632419 7.8361187 -4.4483843 -14.487459 0.77241564 -1.0072647 -4.831415 6.346544 0.6731081 1.4184325 -10.354437 -2.324011 -0.3038804 -10.925968 -1.78709 7.9712973 -5.224823 11.116176 4.048265 -1.2237211 -7.204015 -6.0768943 -3.6321275 9.186042 -5.270627 5.811707 -2.9498847 2.0462198 0.5353364 -4.1403885 1.5140501 9.13411 -0.9692998 -4.3895445 -3.6320124 8.408716 -1.8599799 -7.816331 2.0465028 -1.5297928 -0.72611034 14.124326 -0.52947235 1.0647979 -4.6450486 -9.168164 -0.4747994 5.3099136 -3.8400283 -1.4916879 -2.6667688 4.85319 -12.893114 3.7735548 4.0055857 0.8092847 5.7208076 1.3754096 -4.1984444 8.6395445 4.028687 -2.2909346 13.580755 6.275898 3.4169397 12.30543 2.539586 0.67851055 -0.6011331 -5.686104 -0.9695798 5.5256495 -13.744431 -6.453688 -7.6788006 -9.581333 0.12715209 11.892934 -9.894015 1.4330177 -4.438599 -4.373987 7.3492427 5.868886 -3.5959892 -1.2518678 1.9477347 -3.78226 1.1497866 4.331432 -2.0009878 4.055815 -13.131015 -5.9900026 0.20433818 -3.0749152 -2.9249864 7.8030224 2.1293724 -4.9089327 6.648805 4.560881 6.653471 8.506755 0.6621618 -7.8497553 1.0947279 9.247029 -10.299749 3.0418298 -10.895096 -3.161312 -4.8266525 -10.863656 5.3142133 -14.166005 -1.4381053 -4.463644 3.880311 4.098588 8.126886 1.511714 -0.78979754 2.8028958 10.443296 11.734606 -9.452424 4.0466976 7.824795 -0.5895601 -1.9103447 -12.952198 -10.756459 -7.6722608 7.940056 5.5221224 -6.546929 4.0750027 0.041532643 5.1892285 -1.7643491 2.363725 -1.2158716 8.654684 -2.5079365 4.5824823 -3.012311 2.0639987 2.989165 0.8340262 2.469386	Bisantrene is a hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has a role as an antineoplastic agent. It is a hydrazone, a member of imidazolidines and a member of anthracenes.
86290202	3.1601377 5.266159 2.1491048 -11.476504 3.18039 -7.5337167 -3.6820118 9.447285 -8.867967 4.4960403 7.588508 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.4092717 8.385025 -12.823584 -1.2464415 -8.547375 -5.209611 1.3939725 -20.592354 -2.7694762 11.709275 0.67087203 12.582327 -9.683415 -8.803029 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139018 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.6468082 -4.192756 -16.993048 -0.7439672 -4.712205 5.5810814 -1.1473923 10.665211 10.481898 5.9074316 8.1745615 9.362482 7.3734035 -11.141299 3.162998 -3.2456677 0.9784811 -4.32636 -3.5036812 -17.473133 2.3060265 19.737764 9.12682 1.6488013 -1.313285 -2.1705062 5.9550977 -2.625814 -0.3248559 -2.1640847 -7.563507 9.923929 -3.7204568 -0.09020887 -1.2988335 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.30400154 10.79727 3.9674363 -0.89491415 5.362079 5.4741845 18.11092 -9.0881 4.3907332 10.827342 8.616022 -1.2883751 1.5198102 -1.8671023 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.4911413 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.072298 4.650497 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199958 -1.23184 -1.2937126 6.40342 9.271642 14.4273 17.244051 6.226592 -10.819134 -1.6561427 4.991626 -21.452682 11.219971 16.758415 2.3697004 8.73399 18.399717 -10.686575 -6.690658 6.868247 10.49635 -4.0424337 6.964059 5.6845646 21.677158 -1.2559054 -11.19875 1.8742094 0.34047022 7.973091 16.72291 -23.463505 -8.330846 16.046453 -12.04333 3.2393403 4.736034 -0.4019816 -10.860215 4.71179 -8.242685 5.4076114 10.257515 16.321991 22.821394 -0.7259704 -16.289604 3.2021556 -8.973259 -12.015678 10.793559 0.93456733 10.101339 14.623531 -7.9852433 11.434897 6.781608 13.599957 -2.9034114 2.533729 -4.1765437 -1.7564744 21.527199 8.44148 -20.220098 -21.463324 3.424131 1.4046797 -7.8455887 3.2294803 11.818191 7.9456186 -4.5759583 1.6114165 8.7268305 14.653589 4.374284 20.57786 -4.5761623 -1.2236177 -1.9265919 1.5742638 2.3592389 11.459156 8.269247 2.297028 -12.064259 -1.3863844 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.0700121 0.64524907 2.5589437 -7.2033143 -1.0944023 8.144261 -14.928029 1.389285 -1.8917152 -12.319041 -3.6489837 14.457629 -5.461302 -5.8975086 9.761911 -9.380028 8.20441 -28.919464 4.0494084 -7.982441 1.7673769 -11.35138 11.6039715 0.6433055 3.1191497 -10.065804 -8.615507 2.033797 1.9901158 18.775217 0.84139556 -6.8847723 2.4870336 -1.727684 -4.5349355 4.803851 -3.1713302 4.819107 3.7310834 4.825997 -4.260041 -7.4261365 10.53881 10.118736 -2.2180963 -3.3366156 2.9243948 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.744916 -9.591018 -0.5303837 -6.54043 9.301532 0.34176055 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.589683 3.8457978 5.094906 1.4469216 16.62877 -7.2552814 -6.995775 10.379199 -7.2161965 -9.346272 -1.6306462 -3.7676058 -4.3382654 12.906802 6.5740027 2.670148 -2.766112 9.799619 7.6136084 14.0274315 4.069677 9.568223 -0.7564026 4.955782 -13.561957 9.567396 -1.1502458 7.1759334 9.285172	12-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 12-PAHSA(1-).
22134427	-0.1319249 2.1602147 0.05374098 -1.2565019 -2.5966635 -3.4331777 -0.6883735 1.2651708 -1.4207458 1.3320765 2.522438 -1.8203104 0.15404984 0.4848954 -0.82824934 -1.3268424 -0.19423315 0.002984058 -3.421045 0.844166 -2.7508278 -2.5565424 -1.5839294 -1.5999144 -1.9752431 0.4190004 1.364498 1.7828681 -0.8129944 -1.9297751 -0.8795402 -2.3255157 -0.24749374 1.616226 2.4387226 2.3313558 0.20805311 1.0191507 -0.29545575 3.0901535 -1.0871716 -1.0406463 -0.0028850734 -0.0004120767 -1.6032135 1.2625829 0.75053906 0.066340625 -1.7980264 1.2370253 3.1203613 0.6297138 1.1414131 1.1642921 1.4747605 0.72244966 0.21240442 0.05127036 -0.7659179 -0.11760222 0.3418029 -0.8269921 0.56885594 1.0009105 -1.5094118 1.6493521 2.0856242 0.40914983 1.1303282 -1.321018 1.7642777 2.147765 -1.486995 -0.48370835 -1.7761742 -0.40456223 -1.6933066 0.12589 -0.03466504 2.058178 -2.1084116 -2.478557 -0.24130444 0.69457245 0.7075725 -1.9328432 -0.77439934 1.5041715 0.66881007 0.5843568 -0.58359325 -0.14474684 -0.56965953 0.85530466 -1.1389953 1.2836018 0.5268137 -0.68606347 -1.5694231 -0.40961993 1.3385582 -0.6035307 -1.8311805 -2.0946214 -0.71683896 -0.8043215 -1.3335769 0.16026723 0.41165805 -0.09294671 -1.6784319 -1.7165498 -1.4501655 0.06789927 1.158167 -0.22911608 -0.12633169 0.76215255 1.2790116 1.2156875 1.614439 -0.2269615 -1.1259792 -1.0121888 0.22805777 -1.8140166 2.5281978 3.0206475 -0.8159927 -0.37006402 2.007972 0.3885147 -1.8430269 0.6288626 1.6259584 -0.33718318 0.46532136 -1.0341463 3.3242874 -0.014621541 0.13583067 -0.31244767 0.17437994 2.647461 2.7330217 -2.3203125 -0.18667987 1.4184724 0.037656464 -0.443815 0.113824844 -0.012174524 -2.6727664 -0.5155089 1.2728069 0.06058698 2.0891516 0.3966562 1.4090458 -0.29556862 -2.4506307 1.9882622 0.5512524 -1.9439338 0.9607376 -2.0365136 2.0931509 0.7534245 -1.3105813 0.22260925 -0.48090637 2.4496694 0.33274788 -0.40481204 -0.32636553 -0.26108637 2.437074 1.652327 -0.46716428 -3.0251262 1.3070375 -0.3170129 -2.650365 0.7807258 0.43486264 -0.44826055 -1.227215 0.08196689 1.3511066 0.84961003 2.2025812 2.7327478 1.5020785 -0.65051836 -1.1781456 0.9969392 1.6201947 0.6289193 -0.10082794 -0.68967533 -1.7999697 0.13496798 1.0274268 1.5300635 0.49107617 0.3128429 0.8751435 0.6684541 2.1903667 1.0488904 0.3227584 -0.24533027 0.26891762 -0.19677839 1.0414318 -0.577858 -0.7725324 -1.0718777 0.707393 -0.14257011 -0.28651723 1.0192116 -1.2417428 1.1187373 -2.0511138 0.07651907 -0.4744293 0.3961645 -2.105526 1.2191176 -0.3323531 1.1595681 -0.88652986 -0.030740276 1.5565016 -1.1891738 0.8896798 -1.3991437 -0.8414494 -0.87238526 0.123726785 -0.109733 -0.2203848 -0.80456185 1.6055335 -0.39706036 -1.09823 1.0872703 -1.3211976 1.0832522 2.0672686 1.0623398 -0.12862302 2.0955415 -0.5219533 -0.75106215 1.7067062 -1.1790348 0.6604907 0.3943528 0.9699875 -1.4588406 0.14428608 -0.67686826 -0.9705577 1.0627251 1.5661097 0.33434653 2.2337067 -0.7655657 -0.04849001 0.014836073 0.25202957 1.5984819 1.9812095 1.1000807 1.306046 -0.2585842 -0.3601522 -0.41472974 -2.1278257 0.12910087 -1.3839122 0.5546398 2.6009893 -0.3248485 -0.16456985 -0.0027801394 1.5199244 0.986952 2.9801345 -0.12737831 2.099657 -2.0001292 -0.99620754 -1.0652376 -1.4503214 -0.12931821 2.1650095 0.24313888	2-hydroxy-3-oxopropanoate is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-3-oxopropanoic acid.
23663992	0.660084 10.49177 -3.2670069 -8.137006 -3.733522 -9.211248 -9.179902 2.2253222 -5.481414 2.7060432 8.655546 -12.77671 0.24413241 13.88335 1.428378 -4.4326067 1.778515 -1.784971 -15.879667 7.6660795 -10.828068 -6.5613275 -1.975109 -10.949049 -6.851738 -0.52801776 3.2216806 12.817762 -3.4866374 -5.194413 1.4467137 -3.704755 -1.3070744 8.560633 8.255965 7.5627 3.9314973 3.7151227 -4.21401 1.4120435 -1.750656 -0.39984345 -1.074822 -6.408077 -6.1116896 -3.3602552 7.7603307 -4.3380604 0.88440245 6.182125 10.690629 2.0850258 5.259798 5.9639444 -0.1152614 0.09991781 2.34284 -3.982727 -4.9116044 -4.4912643 -1.1895951 -6.8887663 2.1846974 8.270227 -1.301451 1.1085101 4.623686 2.8046627 -0.7872583 0.620514 1.1616384 5.0482197 -8.935232 -1.7706618 -6.06979 -1.1702399 -6.6239357 10.143333 9.596368 10.951256 -1.7254175 -3.3211937 0.51347166 2.1254272 1.2317166 -6.5754027 -0.28223753 0.9107779 14.209416 -3.808619 -6.841737 -7.208885 1.2388877 -1.6177133 0.27961174 7.906881 0.7993464 2.003262 -6.001599 2.9835832 3.4905717 -8.061716 -7.2865396 -4.9539623 -0.10850412 1.8769242 -3.088456 0.18065965 -1.3237541 3.843966 -6.5602174 -6.2907505 -9.461338 -4.888398 5.1168423 -4.695722 1.2349614 4.991775 2.4630656 8.954348 7.75803 -1.4717915 -6.489998 0.6135951 5.762003 -10.1346035 12.102247 9.989173 -4.587706 1.9088473 12.252277 -1.7022139 -12.181017 1.136323 9.512795 0.56690484 -2.0562866 -1.1611998 10.089586 3.8510687 -6.164417 -0.09076582 -4.6302457 5.6708207 9.590334 -14.804488 -3.4956102 3.835693 -7.6941957 1.8097893 4.1942167 -6.0482764 -17.814657 5.4294004 -1.6101413 -2.812052 5.771593 6.55502 3.7852204 -7.9079437 -4.4865265 2.0784857 -1.9930459 -7.4923396 5.306291 -4.5111284 12.320875 4.3503933 -1.9311389 0.7077535 -2.0602903 4.958074 6.7889223 -0.36907557 0.3614776 -4.52055 8.228451 4.14757 -6.7497034 -6.443716 8.345777 0.2929547 -6.6962185 -2.2188387 6.806836 -0.5458581 -8.973196 5.6192274 3.7909548 6.4192033 9.4095545 6.4633884 -1.1928849 -5.070029 -0.90321404 -2.6187546 4.186143 -0.6011863 1.6862261 0.3043157 2.8049853 -4.2475877 1.9427465 5.050589 0.1954243 1.7139883 0.65786636 -3.6819298 10.709541 2.7223706 -0.5051999 6.073686 3.0184212 2.1001532 3.785722 2.7083883 -1.7174566 2.199117 -0.658351 -2.1780138 1.6596055 -9.099563 -6.984578 1.4947429 -14.023859 0.11541247 4.5139327 -1.2478873 0.03312866 0.43624288 4.541245 12.174675 0.9886067 -7.5434866 5.085291 -2.112575 2.1595476 -0.14206865 -0.12873162 -2.833979 -0.72972775 -2.2533882 -0.5141837 -1.0641574 5.4872694 -0.09313446 0.5670993 2.0362303 -5.9677653 0.7326509 5.3385496 6.176829 5.121021 2.295942 -4.7497845 -3.8393898 7.265638 -4.058789 1.4467518 -3.8822572 1.4436575 -4.451843 -6.3334126 3.9534762 -4.5995345 5.1149554 2.0612016 0.2760887 3.5786633 2.1526947 3.590514 -2.7994816 0.8298648 7.4592204 14.460014 -2.033197 6.461343 4.9611745 1.7129304 -3.265676 -11.239462 -2.2919557 -5.672005 9.538913 8.696999 -0.7443818 1.2414801 -0.42813504 5.4479136 -0.70518124 5.3630147 3.5529575 11.868544 -9.26842 -0.7352709 -10.736223 -1.8128178 3.5580132 1.6594516 4.94629	Cerivastatin sodium is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is an organic sodium salt and a statin (synthetic). It contains a cerivastatin(1-).
135563724	4.4063873 5.955363 -2.8741226 -5.385989 -10.419184 -5.108504 -5.9782853 -0.6857464 4.1674094 7.9790125 11.5239725 -8.864921 -0.018563721 15.562439 3.1943932 -4.1019 16.254606 -3.7333035 -14.447974 4.72061 0.058169603 -14.6381645 -6.817868 1.089882 -8.949585 -1.6203887 -0.15275598 15.667787 -1.6362828 -9.953533 1.455668 -0.35783625 -2.7007966 8.000356 11.68514 3.2406914 -3.4019094 7.6643043 -2.562626 1.0484753 -3.8622742 6.5192714 12.603294 -9.6473 -1.3734787 -2.3824072 0.24595721 -1.125911 -1.4715916 4.754531 9.974792 -8.984714 4.333078 4.180201 2.7934868 9.32852 -3.4812472 2.7272596 -4.2511334 -1.03161 6.8977866 -5.5293465 -5.703216 13.404268 -7.0073595 -0.6057105 5.4856653 7.6820965 2.5987506 -3.2464504 -3.0185308 1.7466186 -11.114521 -2.6996183 2.3201368 -5.2107377 -4.9081125 12.787006 7.1782794 12.119669 -4.3789372 -4.293108 -0.95468676 10.75332 2.7743056 -5.9068327 0.63104403 -5.0497575 12.2957 -4.95115 0.8184092 1.1555594 -2.3656282 2.561764 -2.7245798 7.426469 3.5453706 4.498664 -6.344434 -3.584445 2.7624252 -15.1771755 -9.16131 0.30337015 4.8358965 4.724132 -3.0898156 -14.716014 -3.4322195 8.017756 -7.8203144 5.0120487 -1.7658935 -3.908336 9.777403 -4.306908 1.6208851 -2.3577828 4.8293023 9.792982 4.126946 2.3604567 -3.084927 -3.0082757 9.239427 -16.080175 12.843989 2.0353384 -1.330757 8.726679 4.5488176 0.755943 -12.271233 4.0908566 12.222619 6.6701736 4.2036386 3.6724665 15.304735 12.876585 -6.437985 -2.413514 -4.917255 3.0642593 6.2743993 -11.209023 -8.60749 6.881835 -4.868048 -2.6329203 -4.250712 -1.3783243 -14.589145 3.2111497 6.05356 -1.57891 5.378298 6.731008 8.660568 -6.7794466 -7.4462 4.79947 -4.0184426 -4.6991954 -6.7540975 -0.5658479 12.488973 6.7347746 -11.805324 -3.2526927 4.0279074 10.073914 0.92211837 2.147319 -3.6552055 -4.6591444 2.0381043 9.514905 -0.8758361 0.8441057 -2.343508 3.3109906 -10.476869 -2.0024617 2.022112 -3.3819926 -13.350591 7.364983 2.604234 1.4640759 8.87383 6.2647834 3.8948078 -5.703283 4.730317 -1.6439106 11.182534 -3.7055967 2.0298643 3.8783092 -1.2690041 0.09094418 3.0152283 11.517995 1.6403741 4.4322033 8.901705 -0.032069564 7.5755825 7.8579745 -0.32933462 2.2754905 -4.6988745 -8.433443 4.179095 -0.2995646 -0.04417649 -0.07315806 3.638954 4.575994 4.064933 -4.1746383 -6.9752364 1.558003 -3.3227143 -7.0782943 1.7212945 0.9568822 1.7421962 3.7942777 2.1307366 5.8900943 2.7836597 -7.8056707 2.2411003 2.8103337 2.5618918 -3.0275638 -3.9309952 -10.347768 -3.8013914 1.7932172 -6.8820496 1.8396842 -7.089848 -5.8322563 -0.05095099 7.2468214 -4.8561473 -5.7190466 1.0729264 1.5909892 -2.966694 -0.06775768 1.1068962 6.7692137 3.7544825 -3.098177 4.9754972 -2.2602677 -5.976198 -2.5552711 -6.6508555 0.030468622 -5.6144505 -2.1080298 1.6037272 1.6285478 2.7962606 -4.1118464 1.2972758 -2.929264 -0.8090037 14.118367 5.3507543 -2.3067594 0.30636317 6.400908 0.3041709 -5.4667573 -15.629522 -4.080283 -3.9667933 3.009562 1.4203265 -6.2356024 -7.851875 1.8274484 9.979969 4.180206 7.1599293 -0.69593453 16.72549 2.028465 -4.481108 -14.624369 1.9868098 -1.605141 2.8786566 9.88371	Andrastin A(1-) is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin A.
136351798	-1.9673898 9.833057 -3.4158826 7.2777696 0.006512046 -8.434579 2.1852238 4.368418 4.2172294 3.4296093 3.7077594 -8.497935 0.3143229 8.380815 -0.98864675 -3.1021302 -0.43577355 1.337189 -15.040808 8.713768 -8.788556 -4.9641967 -10.168711 -2.388766 -7.4483156 2.7186153 -2.9567618 -0.4917797 0.03905186 -5.4414244 -0.91186744 -1.4134637 5.0707026 10.13329 10.089905 2.8306997 -0.53366905 2.6675467 0.9302511 -4.3774595 1.395726 2.803393 -8.807571 -4.521562 -6.8674836 0.4632309 1.6129422 3.7276013 -1.3281547 1.2861857 7.6509027 -4.6420155 2.9467053 7.2596135 6.292241 -4.344681 -0.088113606 -3.496192 -6.097789 -2.6885996 2.7487187 1.8131778 3.5299606 6.403755 -4.1548996 1.2261257 1.7301105 8.912113 -0.01272559 -1.881734 1.3564023 4.025343 -13.781629 -3.468908 1.6677787 -1.9875346 -9.3051 7.114961 7.21726 5.5773196 1.6928163 -8.336177 0.64589065 7.4027643 -2.3047614 0.64402395 10.016899 3.7132134 4.116544 -4.533967 -1.8393067 -1.2062403 3.246753 0.69163275 -7.5891166 5.3514504 9.237868 -4.674659 2.9722672 -1.3824104 3.6549528 0.2926863 -10.859527 0.12413078 6.8529854 -2.8367982 8.332174 1.5471544 0.7732552 9.301245 -5.4216337 -3.131068 -5.686873 -3.3735387 8.836087 0.6295415 1.7923362 -4.9602795 6.3146725 6.0189896 8.31341 -3.1768749 -17.544601 -3.7241092 8.203342 -7.2742734 15.230646 2.467041 0.48592895 13.152518 7.028088 -2.8310778 -11.372635 7.40178 18.109385 -1.7127675 9.895467 -0.24152428 10.36809 10.147624 0.45773914 -3.698109 3.538761 8.235402 12.787006 0.8477349 -4.3996286 12.349179 -7.8672023 1.5654722 6.563403 2.0820262 -22.949009 -1.2841151 -2.740845 -0.8398941 16.71075 5.449904 7.16342 -9.021002 -1.7512498 -0.12608923 -16.463558 0.2357826 6.5924664 -6.734292 14.151943 7.609156 -6.3925185 -3.6483574 1.0607258 0.97840255 7.3223825 -6.7759447 2.259543 -2.0054007 11.378935 4.6091685 6.93251 7.188969 -4.130786 -0.8046464 -0.75193685 -5.346329 8.7901945 -8.310638 -1.4765252 0.85311466 7.4518766 -6.618272 10.580965 8.068165 0.60613286 -1.8105559 -5.111037 7.167364 5.6150327 -2.02245 -3.1104448 -1.0791249 -1.3264107 -8.598074 9.288513 9.73078 5.1088877 3.2813294 1.9112215 -7.9904113 3.9459617 4.3911757 2.7836275 9.063492 4.7257757 4.2877474 7.9525795 5.4254856 2.1333227 5.594338 1.6821475 -1.8274983 -1.3832475 -17.127598 -2.1259575 1.9851829 -11.857755 -9.182637 -2.3737772 -7.4047165 1.6735308 -4.225979 -1.4006693 6.935649 -0.333862 0.41157478 0.32713896 -0.56345767 8.280815 -2.6721654 1.5822107 -2.1354678 4.9155245 -7.8768773 -3.252706 -2.3960385 1.3330115 -5.111764 3.1624157 -4.2553573 0.9793266 0.10060954 8.663593 3.0093935 1.2023951 7.8816614 2.241383 7.474067 1.7402095 -12.67302 -3.3967786 -0.8566671 -2.739044 -4.6574044 -7.6461816 1.5069242 -2.9963024 -1.6276342 4.9270406 0.5620037 5.0969167 0.8740998 0.99396276 5.627391 4.591377 -3.440932 6.289761 2.0245595 6.6692657 -2.3319826 2.2858992 -2.8780198 1.4868271 -7.585119 -6.087365 1.6158966 8.887983 -8.400981 -3.2196763 0.1935919 4.467475 -2.4933012 0.9787916 -7.72999 9.819359 -5.438546 1.5247806 -5.343367 -1.6573977 1.208453 1.8947387 2.431643	Mo(=O)(=S)-molybdopterin cofactor is a Mo-molybdopterin cofactor that is MoO2-molybdopterin cofactor in which one of the oxygen atoms attached to molybdenum is replaced by a sulfur atom. It derives from a MoO2-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)(=S)-molybdopterin cofactor(2-).
46199512	-2.2120857 5.023509 2.8816767 -1.935894 -1.0389422 -11.874825 1.0016433 0.30358535 5.08997 1.4442339 0.41914183 -4.5240803 -4.992988 3.752929 1.2877698 -0.835114 2.3059323 -3.9019575 -14.081273 6.8620214 -4.1436687 -7.8827534 -5.114826 -4.320882 -4.89323 1.0810227 1.2610816 3.3857608 0.39601836 -3.5360494 1.1736802 -2.0278728 1.6455638 5.1308756 9.135317 1.7044474 -2.907892 5.947454 1.1115842 1.4395123 -5.992061 1.3016613 -1.6912826 -0.112431444 -2.9065604 0.39796543 -0.21076804 4.225887 -1.02119 11.200534 4.333067 -0.59336656 4.0728145 0.45610416 7.3986025 0.14809549 -1.0570008 4.82337 -1.4935594 -1.858828 0.8466958 -4.7879567 2.0174134 4.0264163 -4.113976 0.8578999 3.0570512 2.2095175 -0.32712764 -3.5183141 0.92402744 3.9984946 -4.453545 1.9241192 -1.0172969 -3.3458955 -7.8638277 6.1520686 -1.2881202 1.9505091 -5.2201977 -4.386245 -2.722341 1.9352598 3.0790286 -2.06714 3.9145026 3.1040268 5.3559313 -1.3647937 -0.4601351 -1.5442617 -0.35747674 2.0706193 -0.22324562 -1.2890625 3.4676516 1.7379253 -1.345558 -1.5179385 5.112616 0.108158015 -7.1976523 -1.8859808 3.1799908 1.2602212 -1.3548273 2.740656 0.60763425 1.630218 -3.425118 1.0098337 1.4442292 -1.7147132 6.9017935 -5.0218186 -2.4541903 3.2253904 4.91443 4.5341673 4.973644 2.0100465 -7.33288 -2.1313736 1.8651471 -9.342831 8.539111 6.034316 -6.9042277 3.3156443 0.67916644 2.6591165 -6.377185 7.501777 12.018888 2.442346 2.2877462 -1.1537364 10.807856 5.8116193 -5.1564965 0.6052827 2.4405935 3.1505883 13.451281 -5.841638 -4.852866 8.705351 -6.391606 2.1105506 5.3213716 1.3951895 -6.5623446 2.2085035 0.43208745 4.284389 10.344862 5.508472 10.415503 -2.6406536 -9.695142 0.4960731 -3.7418964 -2.0433872 2.4037497 -2.5114083 16.100601 3.8518527 -4.7538967 1.027322 3.504641 5.8869224 4.6129265 -1.7147872 -1.7945545 0.35357118 9.189535 7.328418 -3.0740333 -2.6131942 -4.0326653 -0.66841245 -6.692172 1.0815225 2.197053 -0.8603695 1.7030059 -3.9084303 2.407023 0.104343794 5.3223677 4.1053014 1.8034707 1.9816064 -0.443461 3.9727068 2.15308 1.4704989 1.2594664 0.09879294 -0.79935837 0.26264143 3.4961169 7.250913 2.6783953 -1.0177429 -1.0891123 0.020766392 0.8331551 4.6789665 1.7520651 -1.1766448 -4.47521 -2.0782433 -1.7214558 3.5647945 -2.7531397 0.19783649 4.8388233 -3.491663 -1.762576 0.049755108 -1.2666951 6.260764 -3.9388878 -4.374444 -5.70451 2.772976 0.9103411 2.675696 1.0647594 1.9526211 -0.03602372 1.0447714 -1.1817033 -0.38888958 6.041669 0.49815595 -7.794871 -2.8581324 -1.8520432 -1.6195728 -1.016003 -1.0576308 5.429235 0.59235823 -0.7709015 -3.530522 -2.409326 -0.58242595 3.42911 2.4798908 -3.431333 2.8713431 3.584047 2.8860781 1.0767993 -7.818274 -2.9456682 2.5108984 -3.6614113 -4.2565823 2.0778785 -0.083545074 1.2132884 -1.8166311 4.932076 1.4803114 4.4840164 -2.334672 0.018305704 0.9212995 0.23602134 1.0035369 9.145871 8.832342 -1.0128468 -4.3799396 2.2696245 2.3843572 -0.57740164 -1.5811025 0.8290537 -0.20372257 6.309231 -4.3333263 -2.6820748 -2.0728126 6.5804524 2.099941 3.7384593 -3.821988 9.724949 -2.7933636 1.5176327 -8.32655 -1.6784075 -2.3862023 5.4929423 2.7497494	2-O-(alpha-D-glucopyranosyl)-D-glyceric acid is an alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid. It is an alpha-D-glucoside and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-D-glycerate.
4133	-0.79043126 2.752767 -0.9072225 -2.3113813 -0.23692752 -4.38959 -3.168017 0.6816093 -1.2073412 0.768724 3.0436678 -2.2790525 0.99067867 3.3687322 2.1529605 -0.56598794 2.2929447 0.5168942 -5.0238442 2.7582762 -1.1554462 -1.1527779 1.027933 -3.1676805 0.26176876 -2.3180578 -0.52845526 3.2834668 -0.7527158 -2.2195544 -0.512928 -1.2689936 1.0096558 2.194219 0.1497261 2.4492645 0.769809 1.7181175 0.70197564 0.5224619 -1.4978106 2.0169945 0.7793607 -2.666256 -0.89108336 -1.9282172 2.6248848 -1.1223776 -0.17034261 2.683207 3.8665304 -0.07178655 1.0460867 1.9849961 -1.0070668 -0.14326024 -1.7774806 -2.8323712 -2.2130022 -0.25200638 -0.7716632 -0.61086977 -0.6108861 1.7672911 -0.9255864 0.5869045 0.03160339 0.7030666 -0.022119045 2.2496216 0.034135908 1.7730861 -1.2452798 1.0198702 -0.9099992 -1.4810736 -3.754399 3.5433939 2.698578 4.3348994 0.19104494 -2.5711763 -0.011346698 0.69958645 -0.33232957 -1.6411856 -0.7840017 -1.6434267 4.0684595 -0.59881014 -0.655558 -2.298226 0.3558566 2.0293596 0.7780287 0.95307386 0.64200443 -0.10671325 -2.7743242 -1.0346581 -0.9110006 -2.3083954 -2.843818 -2.1218517 2.0873163 0.73703 -0.29030463 -4.134726 0.8312524 0.20851937 -0.96429 -2.6657643 -2.6554751 -0.1019375 3.1522114 -1.196899 1.7969161 0.5625804 0.16962571 1.5600326 1.0471417 -0.54741454 -2.585797 -1.102736 3.790094 -3.5811284 2.3565829 1.7993146 0.234858 0.5908321 2.2861438 0.23775311 -4.2339015 1.808258 2.6332743 2.4204123 -1.610821 -2.015394 1.4909804 3.3426847 -1.2899795 -0.434822 -1.7541708 0.8308689 5.243255 -3.8015966 -1.107008 1.004906 -2.719694 1.4142241 4.0772595 -1.9006126 -5.8378367 2.0796797 -0.8218262 1.020788 2.0027564 -0.029355705 1.1039011 -3.986654 -2.0712264 -0.6122647 -1.2273816 -1.061811 2.6423588 -1.7911971 6.418127 2.883728 -3.2941725 -1.5745426 0.6357128 0.78787017 2.915975 0.4480006 1.943714 -1.448468 2.8097527 1.2110319 -2.8722122 -0.47944945 3.8571024 -0.94253004 -3.492271 -0.38980633 1.8100259 -0.48491597 -4.3833327 1.6891693 -0.84750044 0.9631041 2.5513299 -0.62400424 0.646214 -1.7419609 -3.2211542 -0.99995023 3.165609 -0.26269674 -0.38670164 -0.31192654 -0.7913421 -3.566806 0.99756205 2.4717774 -0.090709716 0.13372877 1.2432019 0.21111809 3.3256707 2.4267807 -0.91355634 2.5803912 0.1916431 -0.38469282 2.2704275 0.3621099 -2.3520582 1.1353066 0.9916773 -1.5104132 1.6372302 -2.6122687 -2.6354313 -0.1779159 -4.079439 -0.00951156 2.703839 0.19091284 0.20307632 -1.9118694 2.3664868 4.6195884 -0.29007894 -0.83546597 -1.2254263 0.8363566 -1.2812277 -0.032113343 -0.3148123 -0.715455 0.002719 -1.0456623 -1.4302895 0.48159653 -0.7625445 -2.1084833 1.2711759 0.029747877 -1.9881208 1.4264297 1.1944228 2.4118202 1.0829092 -1.4797196 -1.4450548 0.35084292 0.72164553 -2.5720694 0.8274307 -2.3184798 -0.7990029 -1.6707313 -2.9134436 0.92137426 -2.4113467 -1.113917 -1.0702534 0.7615993 0.7406483 1.7622734 1.5409293 -1.5521741 1.4643338 4.894342 3.7709904 -2.2549608 1.5420537 1.7837776 0.20857137 -0.29906753 -4.6149 -3.1973765 -2.983242 2.9522123 2.1351066 -1.4801395 3.3044834 -1.0622306 2.1525643 -0.83120865 1.9062407 0.74025214 3.4126291 -1.5268981 0.79431665 -2.2784755 1.1618962 -0.88593113 0.78784806 3.428183	Methyl salicylate is a benzoate ester that is the methyl ester of salicylic acid. It has a role as a flavouring agent, a metabolite and an insect attractant. It is a benzoate ester and a member of salicylates. It derives from a salicylic acid.
5460637	0.5349007 0.60518426 -0.18823528 0.27980748 -2.270547 0.9147912 1.568924 0.4471631 0.029389527 0.49433258 1.3288491 0.06173703 0.81727445 -0.7525732 0.83498746 -1.3534329 -0.8503742 -0.9716568 -0.58973736 0.7963682 -1.6531653 -0.2659881 -0.9607862 -0.36409575 -1.5906947 0.11338673 -0.6497568 0.19890271 0.34238082 -1.8215549 -1.5102416 -0.3799323 0.8197615 0.49680054 0.8011926 -0.44814837 0.23163766 -0.5910068 1.3999823 0.22019869 -1.0519361 -0.7124849 0.8060586 -0.35522395 -0.0046471655 0.6278349 1.3897537 -1.175476 -1.3640643 -1.0610157 1.5451396 -0.6213756 0.6244514 0.77378744 1.0410142 0.67277527 -0.27154326 -1.1790874 -0.15204972 0.4750738 0.15638165 0.21156105 -0.44801795 0.058256388 -0.38857818 1.026554 0.8801341 -0.15249935 0.17947198 -1.1214035 -0.3193941 0.56761587 -0.63574994 -0.77918 -0.86097723 0.10555765 -0.8432551 0.67570853 -0.09930307 0.2899685 -0.67828923 -0.67289734 -0.1803213 0.284607 -0.03356389 -0.4416531 0.03637511 -0.27731395 0.8569668 -0.20415497 -0.016895123 -0.5787752 -0.12211454 -0.58713317 -0.23772672 0.26920798 1.5720993 -0.95698553 -0.2849813 0.22482008 0.8783188 -0.4450703 -0.073430024 -0.3469021 -0.068671465 -0.336025 0.6180178 -0.2898514 -0.16707931 0.39123058 -0.2227562 0.5424815 0.20159715 0.14787695 -0.085162744 1.3901591 -0.09933029 -1.2918683 0.6562292 0.1543895 -0.3553217 -0.6233051 -0.97429323 0.4717081 -0.8221974 -0.5918164 -0.21981293 1.0344511 0.6862447 -0.20966896 0.7280479 -1.1252781 -0.984751 -0.16978689 0.08780025 0.2354249 1.0201907 -0.914324 0.6026186 -0.40182608 0.5656371 1.7161876 0.0007943362 0.7278254 1.3868141 -0.26346308 -0.97567105 1.3961825 1.1301677 -0.036001842 0.57659227 -0.23354682 -0.2521714 -0.088330746 -0.3484379 0.7296496 0.21284813 0.19493243 -1.0842983 -0.1068306 0.24049115 0.30390376 -0.3209738 1.2480158 -0.07872109 -2.555295 1.5401285 0.78912103 -0.88557464 1.2833962 -0.11472362 -0.5045527 -0.16032852 0.5443824 0.81459945 -0.59867895 0.008327293 0.11336502 1.4725238 -0.24430586 0.077708825 0.30141607 -0.38811162 -0.52489805 -0.9948981 0.50519335 -1.4253684 1.0342995 0.2671245 0.5840482 0.6456142 1.6270119 0.033738326 0.12812346 -0.08065152 -0.2797844 0.88819224 -0.14706163 0.6701674 -0.021570757 0.13799495 -0.34715933 1.3237797 0.99872 0.41835758 -0.28317618 -0.28562242 -0.6386264 -0.2076214 0.47680908 -0.29989532 0.63556886 0.60262644 -0.019069497 1.7152354 -0.64401215 -0.55507165 1.0487838 0.4673714 2.1899812 1.8126388 -1.5344923 0.19688186 0.25586575 -1.5222052 -0.3104728 0.27668855 -1.1393614 0.070260435 0.11104977 0.71621156 1.553166 0.7548826 0.5437 0.37616253 -0.56234264 -0.56836724 0.8489469 0.9580004 0.27854854 0.88753086 -2.1525402 -1.0742992 0.67282903 -0.5986711 -0.036616296 1.0121189 0.2088237 -1.2848997 -0.5444131 0.020601982 -0.51100016 1.9053781 0.7894137 -0.023746304 0.6395033 -0.20290768 -0.46212533 0.075999826 -0.8660784 -0.05088088 0.7981504 -0.80630964 0.22029363 -0.21835451 -0.5837665 -0.37786627 -0.62840426 1.4442576 0.18821822 -1.0307078 0.62834454 0.6782682 0.8516822 0.9245006 -1.1924958 1.3008397 0.41367048 -0.10015431 -0.78682756 0.46197313 -0.93558383 -1.1443181 0.84912884 1.6469454 -1.2118142 -0.9374753 0.5381789 -0.28748602 0.8707845 1.1796887 -0.105594784 0.11551331 -0.61439866 1.2681453 0.20184335 0.29975525 0.50924253 -0.08739034 -0.80394584	Iodite is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.
91825727	1.9273286 5.305048 2.5881772 0.122351706 0.58424026 -9.738195 0.833816 2.24134 5.409796 2.7033143 1.9702352 -3.1303775 -3.6634374 3.3268118 1.5005188 -2.411282 1.3975022 -2.2460554 -10.214974 4.6250033 -4.3011923 -7.154394 -6.1287847 -2.2686877 -5.660883 1.7268132 0.2507216 2.633696 -0.62334335 -3.2549477 -0.61464304 -0.6682679 1.4962639 3.678102 7.7107615 0.7346771 -0.87369174 4.607519 0.23136659 -0.064747795 -6.1383114 1.7247915 -1.0597466 -0.8253814 -2.476273 1.8423907 1.7121217 0.940498 -1.574465 5.1051445 5.5766535 -1.9042971 4.8063493 1.3465716 7.181519 -0.8885159 -1.5941446 1.7530205 -3.5608053 -1.5036387 3.0327573 -3.497588 0.63803536 3.0338953 -0.86748344 0.45447105 2.038616 1.5217962 0.73951626 -3.6059961 0.8322686 2.534418 -4.585506 1.8895391 0.525947 -1.6112368 -7.2847714 4.0395617 -0.22994567 0.4929711 -2.3526654 -4.4746513 -2.3844526 -0.64630806 0.3231992 -0.3739934 5.861606 2.3743958 3.3321967 -0.8700986 -1.0071874 -0.20358288 0.60455817 -0.014215216 -2.1314654 -0.52770513 6.532772 0.429286 1.4434115 -1.1876576 4.5140085 1.1550883 -5.8746133 -0.628041 1.5832832 0.17570621 0.7071771 -0.1311782 2.801889 2.6241078 -4.3155847 1.0665234 1.399125 -0.44981092 7.2855206 -1.9910802 -1.826824 -0.73118293 5.154003 2.5680144 5.9707327 0.05626695 -8.331626 -1.206809 2.4863937 -8.038418 7.061512 4.7296147 -3.4024453 4.365448 0.8234244 1.8404342 -4.9938407 5.961812 9.372035 1.9124717 5.2923784 -1.1000936 6.5102897 5.108847 -1.3243537 0.006546378 0.8172769 2.4277952 9.367234 -3.2280476 -1.9926813 7.9464245 -4.9180737 1.1819155 4.9321475 1.9698278 -5.886922 -0.85183424 0.22450224 3.4421535 7.3865595 5.064605 7.3283777 -1.6993891 -6.3830867 1.8676975 -4.8133793 -0.97941774 2.4713864 -2.8376675 10.966285 2.5078797 -5.9235525 -0.16291168 4.3312244 5.6315312 3.9246726 -1.839464 -1.5225004 -0.106227145 6.2880597 4.538888 2.6607676 -0.034643546 -4.340931 1.5631037 -4.4086013 -1.3818618 0.16998443 -1.7952853 2.3551068 -3.5034585 1.5160134 -0.72600806 2.5758042 4.1734486 1.235806 2.426778 -1.4275911 2.8308053 1.4846303 -0.013976976 -1.8249364 0.0982657 -2.6752448 -1.6617885 3.4553142 5.917646 3.09443 1.041726 -0.61407214 0.6636665 2.0756772 4.8957005 0.8663373 -1.1066347 -3.5588238 -0.79730296 -3.1183877 2.3156846 -0.24972981 1.3350282 4.5382066 -1.8767782 -2.1247406 -2.187328 -0.91008866 4.102118 -1.8534393 -5.699512 -3.0417607 -0.26275823 1.3398037 0.12711343 -0.10426691 2.5595539 1.1363463 1.5163784 -1.0775715 -0.5491022 6.010405 -1.7997953 -3.7357454 -2.3842866 -0.69595116 -0.98645353 -0.99194574 -1.3150645 5.383592 0.90224254 0.36330682 -1.7696397 0.36301047 -1.0274203 1.5761086 1.1304061 -1.7948289 1.5932069 2.4533331 4.2656345 -0.5842899 -6.6933875 -2.8300705 0.98920494 -2.170769 -1.425331 1.6361744 -0.3751792 1.8282405 -1.9770454 2.0588875 0.8145294 3.0603979 -0.5983566 0.6469643 2.0177686 2.5811124 -2.0419626 7.0378275 6.3873997 0.8080987 -5.5660267 2.2399778 3.1494794 2.6229212 -3.3594458 -1.8749583 -0.6475765 3.7909346 -4.7162676 -1.1736706 -3.0777078 3.8315122 1.0834616 2.819212 -1.5029194 6.0277286 -1.1922652 2.1061227 -4.5779643 -2.4405632 0.32680038 3.256723 3.0228038	D-arabinofuranose 5-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is a conjugate acid of a D-arabinofuranose 5-phosphate.
91828202	-1.5234548 2.073327 -1.7735255 -1.2002699 -3.655313 -2.7416885 1.0153371 0.42359132 -1.280507 0.3018865 2.7260907 -3.203923 1.0058599 1.1538297 -0.16567329 -1.0584803 -0.02931339 -1.2259828 -5.167444 2.4345624 -3.5005016 -1.8480755 -1.0726393 -2.0982203 -3.4497552 -0.8852136 0.6014043 3.4414294 -0.39267313 -2.6611161 -0.13629226 -1.643993 -0.30848923 3.445924 4.0468745 3.0150278 0.18063357 0.45376918 0.25447786 1.762044 -0.5318913 0.36296135 -1.245208 -1.7452471 -2.844864 0.091358006 2.0025437 -0.22098543 -1.0181497 2.4752095 3.443253 0.5375533 0.20862642 1.2183018 1.8757513 0.8433263 -0.0071282834 -0.015230238 -0.441662 -1.2519535 -0.667324 -1.8680843 1.6918398 3.9673054 -3.0416358 2.8057745 2.9256663 1.5551549 1.4095412 -1.392222 0.42311758 3.4143243 -2.6757278 -0.7710509 -1.6692287 -0.2943076 -3.3566294 2.0576036 0.51635414 3.828853 -2.236454 -0.70601475 -0.35748932 2.5502143 0.43418515 -2.7646976 -1.3663456 0.41485867 3.712715 -0.6002048 -1.4547448 -1.2726289 0.12899725 1.7174098 -0.887893 2.177393 1.0831468 -0.39936617 -1.8317555 -0.25219792 1.7239985 -0.6261122 -1.1784011 -1.463508 -0.66577536 -0.9442654 -1.9122208 0.23633295 -1.1472287 0.6169271 -1.7267419 -2.4015841 -2.7252665 -0.25846398 -1.044555 -0.14181346 0.04199353 2.2541292 0.7916033 2.2610645 0.30825698 0.8518795 -1.2035527 -0.69386595 0.14021483 -3.0593143 4.300581 3.5200658 -1.2158799 -0.52971625 3.1893785 -0.321867 -3.5540452 1.5064731 1.5768726 -0.22929165 -0.32452416 -0.47836813 5.1655045 0.593649 -0.84536976 0.31054968 -0.6864832 1.8071777 3.8883882 -4.316502 -2.0326567 2.2378185 -0.8585136 -0.55725074 0.07290386 -1.4957695 -3.7260573 1.592556 1.6057667 -0.18279068 1.6953267 1.2017689 1.6815192 -1.5658631 -2.0708778 1.3680568 -0.086446494 -1.5302699 -0.23206107 -2.0883133 4.3186193 1.9969871 -2.1054244 0.058715783 -0.4466324 2.969579 0.61599344 0.66292626 -0.7809868 -1.3337913 3.589434 2.033297 -2.3661935 -3.5431395 1.2652432 -0.57862365 -2.4129112 1.1588562 1.5797833 1.3575433 -1.9242109 1.1720765 1.0659232 1.1654806 2.6668031 3.0002148 2.2444084 -2.0853875 1.0567538 -0.480437 2.0283356 0.84020454 1.0050105 -0.116372555 -1.3020272 0.86906755 1.2608101 2.43707 -0.037201732 0.48713562 1.1326935 -0.20212464 1.689351 1.1677859 0.52658594 -0.6053277 -0.22490317 -0.37234658 1.1556768 0.053751633 -1.0936115 0.7505162 2.1752603 0.8756539 -0.5001371 0.12908417 -1.6517386 1.1445245 -3.0143113 1.0356405 -1.5644431 1.0275729 -1.8926845 2.239686 1.2296624 2.9806545 -1.3065573 -0.55090827 1.6221398 -0.76641476 -0.06910278 -0.5002246 -1.4147074 -0.90140283 -1.4024552 0.41384944 0.7688081 -0.008022219 0.13015237 -0.57723176 -0.85324 -0.5558134 -2.4555268 -0.08499226 1.6482135 0.553494 1.0756667 1.6454449 -0.39741743 -0.23892836 0.9633531 -0.827407 0.5395557 1.691602 -0.27785233 -0.46281487 -1.3499191 -0.23091581 -0.5760781 0.8678185 2.3213577 -0.098180026 1.7607996 -1.2855743 -0.26304805 -1.4136887 -0.21523896 1.3718746 3.121989 0.040452287 0.9771052 0.8186976 0.4903226 -1.1902876 -3.191339 0.2623083 -1.4600645 2.6066864 3.57138 -0.5752421 -1.3559675 0.4154933 1.4740388 1.2387509 2.8180795 -1.1631777 2.626419 -3.3849802 -0.8261444 -1.7513218 -1.8822999 -0.51449203 1.1832974 0.21608353	2-(carboxyethoxy)propanal is an oxo carboxylic acid that is propanal substituted by a carboxyethoxy group at position 2. It has a role as a metabolite. It is an oxo carboxylic acid, an ether and an aldehyde.
14860	-2.124635 2.9027061 -0.9549116 -1.7860482 1.3092588 -4.248095 -5.1544085 1.2452358 -2.3656545 1.8112007 4.3251085 -4.4330897 0.750299 5.7274837 3.6622887 -0.57360154 0.6752346 0.72878385 -6.0506983 3.214283 -3.0511224 -0.4771663 0.5890646 -3.4742267 -0.6119647 -0.6984043 -2.0279124 4.3906913 -1.3721101 -2.5108178 0.53390145 -0.33570376 2.190246 2.1310616 -0.25265947 2.3257236 1.2889849 1.2496463 0.9043546 -0.69699836 -1.1045309 2.726775 0.45765018 -2.5257385 -0.115246266 -3.2069807 5.36606 -3.3198726 0.22475092 1.8174644 4.041077 -0.7372817 2.3443646 1.6140324 -1.1729312 -0.39014238 -2.2424192 -2.7399364 -3.5678835 -0.44306982 -1.4062221 -0.35591403 -1.0915003 1.4355121 -0.7323107 -0.7719599 -0.96240306 -0.51175493 -0.48967308 2.212936 -0.1486214 1.2483636 -0.6934738 0.9200366 -1.5714481 0.12140985 -3.6804428 4.445426 3.0650315 4.238533 1.5937357 -1.7679925 1.3879161 -0.5768519 -1.4674066 -0.058590002 0.21731585 -2.4115756 4.917617 -1.7419236 -2.103609 -4.630756 0.0833838 0.36175454 1.5068216 0.76126444 -0.032149665 0.19552724 -2.8060853 -0.3364234 -2.870578 -2.7589464 -2.5265014 -1.6779603 2.0478985 1.1806844 0.4995691 -4.5855517 0.8540466 1.6570961 -1.6568762 -2.7190278 -3.2204528 -1.7230672 4.486955 -2.0998504 2.3527868 1.1425093 1.2469702 2.2180843 1.4409753 -0.96873057 -3.2580726 -0.63562405 5.699281 -3.9518342 3.8085554 3.0667486 -0.2928493 0.44042477 2.3204942 0.96792 -4.4391704 0.485215 4.33447 2.738548 -1.4612916 -3.0479467 0.29141253 3.5576596 -1.4593723 -0.0377893 -0.8542625 2.3050125 5.605347 -3.8266115 -0.74679464 0.30357218 -4.144186 1.6159251 6.0123625 -2.5597348 -7.5766516 1.354248 -1.1241546 0.12302557 1.6250516 -0.2865707 1.3103321 -5.333941 -0.48319316 -0.7599451 -2.7312198 -1.1057975 4.2966914 -2.5399177 5.7813225 2.6573706 -1.4326675 -1.9541383 0.48370677 -1.9227389 3.7637734 -0.7794402 2.94423 -2.8027103 1.4516191 -0.8498482 -3.038527 0.37847185 4.32637 0.13039167 -2.5180955 -1.4322656 3.4657314 -0.32586235 -4.539708 1.8853296 -2.2004833 -0.14097615 5.211052 -2.5226676 -0.45940942 -1.7239735 -3.1325278 -1.930402 1.1044703 -1.2598326 -0.50606304 -1.2063526 2.1837637 -5.0427046 1.4006608 1.8574167 0.015716698 1.6221108 -0.4970136 -0.8510069 4.569436 2.660282 -1.2218096 4.4717026 1.6549101 2.3905602 3.0609148 2.2139652 -1.1875453 3.0003297 -0.98217535 -1.9289132 2.566848 -7.3637238 -4.426286 -2.5133517 -4.2137184 0.5247537 4.92936 -1.8746816 1.3060001 -2.7716327 0.6946107 6.468767 1.2145077 -2.681685 -1.5008492 0.88220555 -1.717488 0.4769631 1.4276613 -0.638562 0.23608196 -3.4307213 -2.0599449 -0.316337 -0.40940335 -1.1120939 2.817083 -0.15210505 -2.795884 0.8946327 0.33146384 2.946598 4.089415 -1.5639468 -2.8448117 0.5521879 1.4349602 -2.9254928 -0.18057083 -3.8044078 -1.7585281 -1.6351225 -3.804537 3.4905019 -3.9957294 -0.23850489 -2.9305325 0.5788967 -0.11173816 3.283169 1.2759358 -1.5832961 1.4800597 4.6870756 7.3104863 -3.1124637 2.9868116 2.8972569 0.6859493 -0.41647232 -3.8978617 -4.964958 -3.3650954 4.7704415 2.3542225 -1.936744 3.4463599 -1.4667528 2.155869 -1.5422661 1.108115 1.5661311 3.854102 -2.062389 1.4340688 -2.1523228 -0.12515071 0.46610048 0.28726274 2.7198079	6-methoxyquinoline is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is a member of quinolines and an aromatic ether.
25151352	-5.3533816 8.286533 -3.1604562 -2.7435691 6.833647 -5.053568 -15.093027 4.240962 -4.3156176 3.6970224 8.359896 -6.921897 1.5790284 13.854857 3.728129 -0.21867675 4.7560754 0.9036316 -16.078117 5.9867673 -12.857867 -0.85816115 0.11564171 -8.935309 -3.8609543 -0.38887355 -0.1811922 9.120776 -1.9110913 -3.5157192 -2.2670403 0.78453475 7.5127754 5.470542 -0.92689824 6.48061 10.023036 3.7982807 0.7558824 -2.3563595 -4.5299683 -1.3534068 0.27772766 -5.6054425 -7.3130894 -5.7955756 11.960797 -5.8254967 0.4715191 3.4791737 6.804745 3.12466 8.765031 3.4756656 -1.3501984 -0.98851126 -1.6763036 -8.790464 -8.267497 -3.5958068 -1.1439518 0.5963235 1.6037827 1.1410979 -1.1576556 1.6627632 -0.87114775 0.7429745 0.83843946 3.9749556 -3.0792656 5.709263 -1.9271858 -0.7906692 -5.0401144 0.8934907 -3.291427 5.365972 11.115427 7.2573786 6.899915 -2.5755343 3.2288494 0.64812326 -0.8952161 -0.10082652 5.3104973 -0.31958976 11.301909 -2.7859092 -7.8903346 -10.3466835 1.5618882 -0.6057052 1.0929874 1.6724185 1.2233981 1.0184426 -9.562502 2.066123 -1.0782149 -2.3600848 -4.5849414 -3.9665146 3.9198556 1.4157437 4.05624 -1.359556 1.6147103 6.32069 -5.626761 -6.3115277 -4.8559074 -6.031345 4.9536405 -6.5322647 3.729713 3.4036121 2.8307045 7.4572263 6.809942 -6.5763774 -12.210286 -2.4775379 9.245544 -8.49276 12.220784 7.8457856 3.4093242 5.9837055 9.820588 -2.568328 -13.575992 7.3552127 12.162409 6.2076397 -2.8113155 -10.014021 6.1521964 9.722193 -2.3568745 0.35847437 3.889111 10.561413 11.746489 -15.262198 -4.333834 5.9025836 -14.394552 3.396961 10.665861 -5.3968997 -13.522191 2.983398 -3.3399327 -3.2823536 8.397866 3.48181 1.9402591 -9.298776 0.55556107 -0.4819163 -8.5723915 -3.9245136 4.5490727 -8.921897 14.00464 1.8936853 -1.9704037 -4.299838 -4.9420195 -5.348676 14.295723 -4.8793573 9.511528 -8.665775 5.777393 -2.6080332 -4.539385 1.0127913 13.1523 -0.98232585 -1.0896125 -4.95366 12.626014 -1.5765414 -9.954393 5.2683063 -1.025176 0.68560225 19.70557 -0.0161293 -2.416674 -7.1247215 -5.3053927 -2.8021936 -0.26608112 -3.8314695 -2.3667285 -1.3742303 5.861453 -11.08665 4.019273 2.707822 -2.3772936 6.1529903 -2.205499 -3.8114455 11.473423 5.9084167 -3.5149198 12.159866 6.165176 6.888606 9.679897 5.652291 -5.026948 7.822303 -6.5034 -3.2210827 5.9605846 -16.94127 -10.759288 -6.809451 -10.348533 -0.7114848 9.377988 -7.5473433 4.230114 -6.840834 -1.2314843 14.88967 3.4039521 -4.9428253 -1.1595571 4.6723127 -1.2882494 3.1771548 5.7847767 1.9826466 3.2381933 -7.8156667 -4.7094817 3.3023388 1.8613241 -1.5372627 9.338619 3.4685807 -6.9404488 2.5117717 4.486618 9.447295 10.394962 -2.738187 -12.389824 0.72269446 5.7508063 -11.063854 1.3856173 -9.157519 -1.97863 -1.8680013 -8.37461 5.74028 -10.54401 -3.5022023 -1.6985884 1.5165855 1.5171478 5.4911404 4.07751 -0.50475717 4.164123 11.045596 20.079695 -9.930571 6.384465 5.6853094 -1.2329283 -1.3922603 -9.137999 -8.823748 -9.154032 9.325904 7.776738 -5.0397077 2.5050945 -4.8154087 3.4036596 -2.6482446 6.3812304 5.3164124 7.3299913 -5.4183006 4.5682898 -5.6597924 1.758732 8.084826 0.17101984 4.2245064	Pexidartinib is a pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolopyridine, an organochlorine compound, an aminopyridine, an organofluorine compound and a secondary amino compound.
25246104	-0.047197938 2.6209092 1.7462392 -4.6554117 -0.61137885 -4.919831 -0.6393148 4.218342 -2.9826798 3.7654505 4.6044383 -3.9668336 1.1707001 -2.9586487 -1.4260675 -3.88648 -1.0541979 1.4324664 -4.536828 1.0956073 -5.7293854 -5.1658216 -3.9822903 -6.531209 -1.4456781 4.340551 3.611725 3.4945552 -2.2125688 -5.111363 -1.5814093 -5.240075 -0.16883197 4.403022 4.1550956 3.9003851 -0.23027948 5.2455754 0.3083099 6.43091 -2.22102 -5.346344 -0.27081475 -0.42626718 -5.2686677 2.6617548 0.51118064 1.1316152 -3.3443081 3.5376658 5.5444736 0.9317765 3.7672706 2.623858 3.0826628 -1.7397218 1.5869124 -0.76917726 -0.78153515 -0.6892382 0.29361987 -1.9413369 2.09891 3.0804467 -1.3553399 1.9381677 2.1146193 -0.18708783 2.509793 -1.4811311 1.2786157 2.6064644 -3.5261917 0.8443665 -2.9580863 -0.3021706 -2.7269988 0.09825428 0.3303774 3.3082159 -4.573466 -4.145123 -0.8357029 2.6253586 1.9684954 -2.1424756 0.54712355 3.2118144 1.8890827 0.36629415 -0.10559049 3.414677 1.0737946 1.9365989 -2.2740552 0.17743567 0.9894485 -1.1874173 -0.8179234 0.3147105 1.9407413 2.0653582 -3.190194 -2.1013455 -2.5263052 -0.19363008 -0.60774153 -1.419484 0.8752778 3.5903523 -4.0032597 -1.5952041 -4.662351 0.63640577 1.9241912 -0.72415525 0.67531246 1.5164487 2.0097785 4.1797795 5.012774 -0.08239308 -2.6755567 -1.5138125 0.9671232 -5.985443 5.298727 5.8687415 -0.516258 2.0642169 6.211265 -1.1599925 -3.2902405 2.4226696 2.5483713 -0.9410124 0.7819499 -0.94947046 8.6706295 0.22177067 -0.8376582 -0.60300624 2.104063 6.1732793 5.0238776 -6.122516 -0.0022164881 4.446229 -3.6444147 0.6526297 0.9644649 0.66180235 -4.7299733 -0.10012677 0.13169485 0.010562338 5.2162786 2.7848043 5.484438 -1.1973076 -6.8181577 2.6029406 -1.4857553 -4.5384464 3.2716157 -4.554923 3.216839 3.3499842 -5.363907 2.5888295 0.07933734 3.815752 -0.1184586 -0.4597459 0.2770462 -1.9206407 6.502506 3.150476 -4.418871 -7.6764307 4.5858083 0.1613678 -3.2716594 1.9429154 3.0547004 0.9001014 -2.677236 0.677999 1.9691045 3.4385772 3.9625607 7.5969625 -0.24613151 -1.3824819 -3.9380436 1.5698969 1.4677395 2.9662802 1.9616494 -0.06765881 -5.175139 -0.9615433 2.339931 3.3681362 -0.80800855 -1.7717613 2.0821438 1.723166 2.1111228 2.6227953 -1.2056762 0.5692452 1.1475714 -3.1513205 1.9263421 -0.93068135 -4.0456467 -1.6370388 2.9786336 -0.28343546 0.025273278 5.2813826 -3.2563539 2.4487472 -6.8148255 0.8185897 -1.685871 1.1428448 -4.05035 3.0102391 -1.4905851 1.8260713 -4.250072 -2.897484 2.905383 -0.11572096 4.3149586 -1.5651728 -0.2612779 0.52549493 1.845976 0.6465617 -0.24266192 -1.8704078 1.6089835 -1.5404049 -0.9022487 0.81306463 -3.7119255 4.055153 5.4816985 1.1302055 0.51549214 2.8363776 -1.3204844 -1.4445915 5.1511016 -4.9260397 0.81052685 -1.5373228 1.5495858 -4.220768 -0.17594206 -1.7112935 1.3816829 1.6127399 3.1646664 0.74579036 6.4970446 -1.8849924 -2.784787 0.33021867 2.8929868 3.2160249 3.7782328 0.9218209 0.30819002 -0.56098986 -0.5554085 -2.3205862 -3.9962752 0.49681062 -2.842615 -0.9541881 5.592967 0.44027236 -0.21344048 0.21105793 4.191929 1.1814892 7.322039 0.60223407 2.622382 -1.2221861 -0.30303928 -3.5673053 1.2389776 0.7201517 4.4230313 1.8720831	Gamma-glutamyl-gamma-aminobutyraldehyde zwitterion is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3. It is a tautomer of a gamma-glutamyl-gamma-aminobutyraldehyde.
6097185	-3.8505235 1.7554888 -6.621334 -4.46642 -3.4222443 -8.156 -7.1344724 5.4148164 2.6988652 -4.9520392 7.3680487 -10.583781 -4.3367963 15.771606 5.5320582 0.76332533 9.942077 -0.33009118 -23.733047 4.989849 -12.337752 -8.716808 2.0942824 -8.809773 0.5812715 -1.1305319 -5.934863 13.9100065 2.4217381 -2.3758519 -3.334531 -5.061359 13.881845 8.426633 4.2084866 8.845355 -0.24127743 2.0048895 4.159336 -3.0007958 -2.9147854 -9.482503 -6.8649616 -16.357279 3.3120127 -0.12239502 12.490398 -9.398177 1.2775364 5.8309417 9.593768 -1.3894875 10.87569 16.335691 1.8124286 5.6975784 -11.073021 -7.0275865 -8.258853 -3.3267624 -1.6468576 2.6511178 -1.5359243 -1.5524292 -1.2127177 3.6877093 6.0304384 4.9051833 -4.737526 10.9942255 7.624498 0.21928997 -3.9100873 -4.5066676 -6.326658 -5.398221 -1.1196206 10.013148 23.872698 11.733835 0.3011218 -10.336771 -3.2676895 -0.32341117 0.6859474 -4.8902073 -1.7157912 2.4494588 13.832877 -2.3059916 1.0145096 -7.911383 -2.4497006 -3.089297 -2.655155 8.456182 -0.19961661 0.95677793 -4.339601 3.3949962 7.470505 -9.145592 -14.565116 -6.08984 3.602025 0.8023453 1.7661685 1.5186627 3.2677984 0.78163165 -7.5870466 -3.0273397 -3.5604634 -2.7023456 9.622965 -3.9445767 0.7902999 -1.6354246 9.099668 10.049072 9.759715 -9.187834 -12.123982 -5.493786 9.116336 -7.510839 9.504307 4.2762 -6.7341413 5.067782 5.8099217 -6.020185 -19.373877 6.815907 19.408356 10.567584 2.9301505 -9.498803 9.359127 11.929861 -4.6814976 -5.638342 -4.0457234 7.6771364 12.622691 -9.174675 -5.608427 9.196636 -10.358305 -5.7551823 7.93062 -5.524218 -24.445461 0.4729001 0.4662713 -1.1389846 15.1804285 -2.6797183 -9.839237 -4.0747375 0.43520913 -0.2020325 -8.362318 -4.1176925 9.344859 -11.121362 15.688202 6.6314826 -4.63071 -3.882836 -0.8545649 3.7202926 14.6125765 -12.647713 7.329465 -6.2168245 4.951799 -4.8281026 -2.2291515 4.502129 6.1899624 0.38087487 -5.8705945 -8.1476345 4.5091925 -3.3734574 -13.64539 10.198453 2.2356298 -0.95436877 10.565017 1.4089606 0.46386468 2.8672175 -15.496609 -3.4697063 5.2193623 -10.589609 -4.136171 -3.7374809 3.7463412 -15.3342085 9.556512 3.9394066 -0.48034605 -0.54271686 -3.8923614 -5.0244308 5.9288764 0.8448776 -14.417645 16.615158 3.867619 4.74127 12.347291 -2.552833 -1.487298 3.1429315 -2.8453078 1.4620057 7.7897925 -15.806587 -6.869941 2.1004014 -5.646129 -3.9837382 13.1096525 -19.12718 10.8298855 -12.225923 10.003005 10.803744 8.215877 3.0316248 -2.2507176 -3.5237367 0.09079175 0.03631556 0.5711585 5.2661915 4.629592 -18.95328 -8.3710985 5.47465 2.1826627 -1.6995653 12.0879755 5.348394 -8.2276125 0.97539747 2.508949 7.9993925 12.7027445 -0.5558432 -8.701874 -2.9871004 8.631094 -11.379084 11.226452 -10.86811 0.96583974 -3.9178736 -1.9565465 5.2543125 -14.007817 0.2777656 -2.2985294 3.370661 4.2542973 4.7618585 12.251977 -8.679807 5.9511075 26.113308 20.056248 -6.631402 8.178214 10.323197 -5.5841546 -4.685465 -18.72309 -13.830644 -15.354025 5.0003858 5.842516 -6.5804253 3.252129 -4.1238327 5.9882383 -2.289951 3.9454968 4.5277033 10.962377 -13.06284 9.1059475 -5.042667 5.8363447 8.173473 6.015276 1.8185984	Phloxine B is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
5284074	5.4453106 5.529748 -3.1924014 -2.2548218 -4.504217 -5.290288 -6.6158595 0.8116023 -1.148016 9.655049 4.67766 -6.9969244 -0.3103291 10.293661 4.0545144 -0.88431704 7.557458 -2.0087767 -6.396098 5.4726872 -8.313245 -9.170696 -8.206892 -2.184139 -5.841726 3.9414082 0.3796578 13.496935 -1.3616948 -6.544265 0.07300556 -0.60994303 -0.8956388 7.122547 8.829955 0.9085988 -0.782561 4.7833867 -4.501969 2.2095404 -4.628668 1.5613443 11.846648 -3.3081234 -2.722219 -3.721528 3.3757966 -2.2860518 -2.8850787 4.4907084 7.0443883 -3.1222982 5.577548 0.86974156 1.5303694 5.7766724 1.1905992 3.5417168 -0.89100695 -1.2287331 6.3581877 -8.596069 -3.0044625 8.947921 -2.522248 -1.0734415 2.3791497 5.163467 1.376388 -3.0835128 -3.0350482 3.8345308 -6.099685 -2.6990216 3.6887648 -4.516673 0.529698 8.893962 4.1724067 4.726895 -2.104107 -1.7584207 -0.10922111 7.305282 4.195171 -7.132563 3.494271 -4.29729 13.063481 -4.581306 3.4730248 -1.809156 -1.7924558 1.2865934 -1.9453523 6.0204344 -2.2782803 1.360627 -6.141567 -2.0689952 0.29743248 -8.712424 -7.981085 -0.5303093 4.806485 2.9843383 -4.7659936 -6.5897775 -4.3191853 6.2984324 -6.22086 1.0957327 -0.6986841 -0.51666796 5.868642 -4.083333 0.28559566 -0.707807 6.197444 7.908058 3.5866055 2.0739105 -3.681665 -1.3286536 7.583065 -10.609717 10.049487 4.4553056 -3.8068407 7.457854 6.7879887 2.7170422 -9.422538 1.2691901 8.811109 3.359713 2.615617 4.4910417 8.844596 6.462337 -4.766572 0.35809332 0.14386608 5.9295254 1.5704406 -7.035405 -5.635365 3.1869833 -4.2899375 0.5676925 -3.4276993 -5.2632594 -9.239854 3.1186132 2.740898 -2.8900876 5.509592 4.894849 5.450008 -3.1752355 -5.1426864 1.7306564 -5.3889647 -5.284891 -6.6816072 -2.73816 6.4114957 2.4088793 -5.959711 -2.5373514 -1.4982798 4.6593843 1.3392428 2.4000976 -1.6225394 -3.716214 -0.32087982 7.3272166 -3.7724953 0.5115898 1.2882121 4.587176 -5.9447813 -0.9053626 6.956837 0.036173463 -6.391613 3.650072 1.0996741 4.8814116 8.045732 5.710082 3.093499 -5.559658 0.0011710484 0.28470546 8.338984 1.7345328 2.327575 3.1090078 2.3495035 -2.0426116 6.02915 8.172611 1.9956051 3.3700187 5.428914 -2.2987247 3.079518 5.762601 -0.30117035 0.8135202 -3.04297 -5.0766115 3.4999743 0.2653479 -2.3326633 -3.1076353 1.0301113 -2.0739825 4.8543215 -5.199026 -4.9115334 0.3827651 -3.3830383 -6.1097984 -1.9854561 1.5349555 -1.2727305 4.0494156 1.7512053 1.2784915 3.4604733 -5.0083675 3.5684392 2.773401 4.785816 -0.1672048 -0.980973 -8.471244 -5.6378093 -1.5578614 -5.2951794 2.750939 -5.6003175 -2.6824439 -0.18009526 3.0800393 -5.935849 -6.0504518 3.5926664 2.7152598 -0.6157335 2.310654 0.49610245 5.886112 7.114122 -3.3020155 0.82204294 -0.18721361 -6.7760468 0.66316736 -5.9656057 0.9485301 -6.299509 -3.0228019 2.5019908 -3.0777633 4.002745 -0.01708871 -0.28097034 -1.065639 -3.2130463 7.8126736 6.4668794 -3.5702703 0.33680743 1.1120486 -2.4583087 -6.2878838 -9.9819565 -1.4229298 -0.64176285 1.6109165 3.4258354 -6.008565 -8.875611 -0.094348565 6.763736 3.5359979 3.5496693 -0.14685026 10.732797 -0.121310756 -4.4771395 -12.30853 3.0714135 -3.3683891 0.09569794 6.1701646	5beta-chola-3,8(14),11-trien-24-oic acid is a C24-steroid that is cholanic acid which has been triply dehydrogenated to introduce double bonds at the 3-4, 8-14, and 11-12 positions. It is a steroid acid, a 5beta steroid and a C24-steroid.
222786	3.6852841 7.8121 -2.7957745 -1.905989 -6.181277 -6.6487436 -4.7456207 -1.5608238 2.0934653 8.256933 8.866595 -6.295034 -1.231193 11.213626 1.8697606 0.7398104 11.71921 -1.0723801 -10.503121 6.163138 -5.386928 -10.825536 -9.10474 0.5284898 -7.386984 0.6391325 -1.1804929 13.992732 -0.5540309 -6.0953827 -0.6015152 0.099504285 -0.08383689 5.686502 8.661295 2.425496 -1.9192744 5.8625264 -5.0441613 1.831041 -6.071757 2.8709068 11.352427 -3.8959987 -0.824835 -2.1435373 2.8271515 -3.0014389 -4.2422185 3.4757156 6.638792 -4.641045 3.9798884 0.029126087 2.1957798 8.379309 -0.7558295 4.8145547 -2.3446472 -0.094862334 5.5142474 -5.1080995 -4.802254 9.410123 -3.715348 -1.4985899 3.576442 5.9601154 1.6005174 -2.2628756 -3.6160026 2.2456934 -4.6866784 -0.54169714 6.147314 -4.8462963 -1.0760688 10.2884 4.535419 5.297068 -2.6373694 -4.06285 -0.78735894 7.402295 2.064359 -7.18038 4.496311 -2.8013165 13.648044 -6.019802 4.096157 -0.84908617 -4.0033593 2.643878 -4.9908695 7.2753215 -0.704839 1.3320544 -4.7987666 -1.6803293 0.28640512 -10.47722 -9.863539 -1.3558009 5.7453 2.4537575 -6.0937757 -8.805706 -5.581778 8.850864 -9.191955 1.4535661 4.098186 -0.87269366 8.435216 -4.0392985 -1.7977036 -2.8438919 4.009882 6.775413 1.8211532 3.2315357 -6.5508943 -3.3547306 8.28396 -9.997859 9.333531 5.037392 -2.500207 9.847207 3.5819411 2.6239898 -10.093778 1.1938642 10.400419 5.421677 6.644919 4.1503553 9.922484 8.493325 -5.215871 0.3016901 -0.84508413 5.3841934 0.3341079 -5.875764 -7.0701156 4.3526273 -2.9376483 -0.92133474 -2.803838 -2.257147 -8.373527 0.9226044 3.1126044 -0.75143254 6.751631 3.2859364 4.6252203 -3.6646934 -4.186741 3.2724056 -8.425312 -4.337025 -10.029319 -3.1871207 9.169377 0.583287 -6.607865 -2.9250188 -0.50320226 3.6014 2.6285083 -0.122372895 -2.311327 -3.757782 1.1566923 7.512991 -1.692996 4.580978 -3.2954407 4.8880415 -10.559335 -0.49488294 5.4981794 -0.3753538 -4.934094 4.2351403 1.029391 1.4943547 8.225713 6.222087 7.111436 -6.161834 1.2852595 1.5242516 10.164018 -0.63877964 -0.22406474 2.0003629 1.3593775 -1.8071705 5.5584264 7.238344 6.321339 6.8600235 4.5119615 -0.67487067 2.728267 6.8590198 0.714059 0.0008179806 -3.1397314 -6.424889 4.7717524 0.2595071 -0.29078177 -3.6668077 -0.48577857 3.4233012 4.3109803 -4.7177253 -3.9225082 0.73876435 -0.46451306 -7.185743 0.004936029 0.6929543 -0.030578747 1.5495678 -0.012932032 -0.42057896 4.288632 -3.2828033 1.3431057 3.667017 2.4448624 -0.7506134 -1.45216 -8.972007 -4.984747 -1.8243203 -6.687881 2.9651425 -5.7610035 -4.760037 0.28056258 6.0010486 -1.9260589 -4.625846 4.4869046 0.9169228 -2.9123206 1.7942138 -1.3186362 5.457064 5.2293696 -1.8178757 3.4956977 1.2947154 -6.9465566 -0.9420699 -4.548787 1.610219 -5.7489824 -5.5670366 2.275391 -2.555193 3.4237595 -3.593639 -0.3727901 0.3265342 -3.89255 9.528174 7.9257183 -0.306045 -2.3928328 -0.9217445 -2.9891708 -7.3425636 -11.682527 -4.3897676 -1.3259096 2.3117204 1.2155337 -7.2784867 -9.982739 0.32559216 9.1884365 3.8727822 1.8065078 -2.2940009 12.677472 2.068024 -3.1282542 -9.631 3.4034574 -2.8636827 2.3311784 6.2303905	Cortisone is a C21-steroid that is pregn-4-ene substituted by hydroxy groups at positions 17 and 21 and oxo group at positions 3, 11 and 20. It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11-oxo steroid, a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a hydride of a pregnane.
51387508	1.2720337 1.4977487 0.35700545 -5.172679 -0.63916767 -3.7222462 -0.9384533 3.515559 -2.9614427 1.8138679 2.4941378 -6.2772965 -0.012075864 -1.4930115 -2.0865645 -3.3394272 -1.7127762 1.2867495 -4.5937634 -0.21700215 -5.035664 -2.8252969 -1.5358677 -7.904314 -1.5601737 4.2342806 1.0871441 5.9092803 -3.257386 -3.8076744 -0.12334725 -4.2065516 -0.8954916 4.397409 4.5261917 3.3633065 -3.0205958 7.5476413 -2.328226 5.68556 -1.4706945 -5.3115263 -0.054904994 -1.4520061 -6.9827614 -0.2634687 -1.0941902 1.5508418 -0.33818477 3.9580715 4.699755 1.5971767 3.6609352 4.2566447 2.7831552 -3.5552306 2.1394532 -1.7889463 -0.22415245 -2.0911875 -1.2451813 -6.724767 1.2372494 7.3035955 2.4194498 0.6169553 1.0216647 0.0992812 1.8522662 -1.9912041 0.1269772 1.0482082 -4.339352 1.7480836 -2.653672 -0.839909 -1.3656174 2.7857504 0.7983344 1.9330425 -3.8009865 -1.4398369 -0.86571336 3.8176394 1.704402 -1.0574045 1.4044231 2.5171995 6.4327717 -2.9062278 -0.11114544 4.0857954 2.212635 -0.535508 -0.5196949 0.7922899 0.37450042 0.6790778 1.5424799 4.147963 3.0024467 1.777197 -2.8737557 -0.84859514 -5.254694 2.6467557 -0.18399014 0.32043126 1.7287517 5.087815 -3.0114787 2.0407526 -5.607653 -0.5544902 0.4559397 -0.7873262 0.87143725 1.8340597 2.9342005 6.0447474 6.7107043 2.2372231 -3.8797598 0.17512734 0.60520875 -8.045553 4.4499927 6.6948075 0.8090078 2.2012799 8.091192 -4.8417735 -3.210353 1.9289489 2.8649938 -1.4727314 2.465996 1.8714999 9.409999 -0.8295138 -4.4250126 0.42856574 -0.42582846 4.083063 6.177177 -9.53485 -2.8296237 5.5832195 -4.2196007 0.6490662 0.9018492 -0.8728589 -5.4962077 1.9500376 -2.2084768 0.5354281 3.1793282 5.5316133 7.61796 -0.31687355 -6.1147866 1.8650947 -2.8588712 -5.5374513 3.302793 -0.8543453 3.238213 5.3282 -3.0316627 3.6179256 1.1708875 5.2610955 -0.96369195 1.2245067 -1.5462928 -2.1646245 6.8789406 4.014281 -7.363145 -9.270604 2.6620157 0.8100453 -2.4989493 1.5820911 4.3078656 2.4766297 -2.2910233 2.0771554 2.6669798 7.078189 2.8193753 8.086946 -2.047251 -1.1421636 -1.6655782 0.16253221 0.96709037 4.7801933 2.9605312 0.37355453 -4.649032 -0.19007826 2.2910264 3.923788 0.044982217 -4.6833744 1.6653855 0.615407 0.945339 0.9112861 -2.1005762 -1.5036861 1.2579308 -5.0998025 0.5700843 -1.251264 -4.8487024 -1.3013558 4.4263473 -1.213378 -1.8769512 2.382702 -3.5950081 2.6664445 -11.008426 0.8327763 -1.7105756 1.0140259 -5.266055 4.45026 0.055111833 1.6632906 -4.605449 -3.0712328 2.0952814 -0.04120989 6.5335197 -0.4085359 -1.5139544 0.90622675 -0.8814397 -0.59409606 1.7268467 -1.5681154 2.6509209 1.3118466 1.1537001 -0.45139247 -2.9854424 2.8230867 4.4044538 -0.39672434 -1.3045536 1.9133564 0.04088737 -1.5178161 3.8295598 -3.5471625 -3.46668 -2.063342 1.6350952 -3.378269 -0.25686178 -1.4104134 2.8120995 1.4961581 0.27372253 -3.5641057 4.343585 -2.0832355 -3.120061 -2.6331105 2.0277386 2.9232802 1.4320942 4.921183 -0.1823814 -1.2604277 2.1949573 -3.230746 -4.7130876 -0.1244382 -2.1777585 -1.7225225 5.6220713 1.8112918 0.23849705 -0.15037438 3.8337536 2.730899 6.982776 2.419693 3.75768 -1.7083259 0.25064257 -5.751941 2.184344 -0.15306652 2.9810884 3.30148	Isomyristate is a methyl-branched fatty acid anion that is the conjugate base of 12-methyltridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a branched-chain saturated fatty acid anion, a fatty acid anion 14:0, a methyl-branched fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an isomyristic acid.
10199	-1.0562248 3.7745187 -2.4760764 0.29300213 -1.0925863 -1.960292 -2.918675 1.1103061 -1.6632813 0.14898694 0.79128003 -1.8686992 0.62148595 3.1499038 0.48681337 -0.6196313 1.0783838 2.1835628 -2.9268107 1.2895801 -2.9132369 -0.2049388 -0.16723436 -2.2598567 -0.24591133 -0.08562377 -1.1865841 2.2646894 -1.0004673 -1.5169271 -1.0325701 -0.10957891 2.0072203 0.99276 0.34437254 1.8515261 0.4201184 -0.6727367 -1.1872803 -0.065591276 -0.14732002 0.6320586 0.518586 -2.0568092 -0.9274279 -1.4427371 2.8951778 -1.3056333 -0.70200366 -0.38575923 2.973749 -0.27581686 1.5631924 1.7915761 -1.73787 -0.3454171 -1.0425236 -2.6041598 -2.497165 0.5196172 -0.2734408 1.1035149 -0.7202763 0.5674189 -1.0120162 1.2642256 -0.007401824 1.848383 -1.1128566 1.0113752 0.54247236 2.5672498 -1.0062689 -1.2191615 0.5870746 -1.9498096 -1.8267206 2.6079717 4.0477595 3.880477 1.133199 -1.9468111 0.7972479 1.2952309 -1.0901177 -1.0668683 1.455054 -1.6439807 4.1811976 -2.041923 -0.10344444 -2.6039264 -0.7983977 0.5470361 -0.97688174 2.0666988 -0.8616023 -0.865306 -2.671929 -0.01520624 -2.0136244 -2.6898503 -3.4531448 -1.3665541 3.4218729 -0.0429997 -0.02038689 -1.9341087 -0.20369512 1.3494682 -1.1978418 -2.8052378 -1.656876 -0.6225686 3.590312 -1.7017101 1.3391962 -0.40108922 1.3808161 2.577446 0.7762633 -0.77230996 -3.8004158 -0.9746176 4.723455 -2.9816298 3.3163822 2.2086155 0.7649193 1.6172633 3.0366237 -0.23844072 -3.7260559 0.10979754 4.660083 1.4827472 0.5139829 -1.9010824 -0.2990107 3.3448517 -1.0328338 -1.1814173 0.02001575 3.4097214 3.481167 -1.2041464 -0.87636954 0.42315835 -2.1388612 0.23429832 3.2908506 -2.5000067 -7.2483215 0.47359675 -0.19644217 -1.8032521 3.0344796 -0.94543266 -0.4578099 -3.6683993 0.16412051 0.49569303 -4.2214603 -0.6990021 2.2402961 -2.2181654 3.8266122 1.2234625 -1.0038955 -2.4364114 -1.756453 -1.0451491 2.57117 -1.684951 1.7719866 -2.0612733 0.7498669 0.96090317 -1.567627 1.3885738 3.1564362 -0.031031352 -2.7002878 -1.2906116 2.5867763 -1.1295362 -2.8868694 2.0648882 -0.07868297 -0.6145206 3.011622 0.34951916 0.9883385 -1.4073825 -3.744795 -0.8743771 2.520946 -0.8512945 -1.0893412 -0.1845501 1.1473047 -5.365938 1.8537848 1.8543255 1.0796578 1.8540775 0.62280387 -2.4024465 2.4739647 1.0221705 0.38695556 4.1797113 1.2960918 1.1353569 3.787458 -0.042126365 0.13751379 0.28633764 -1.4295161 -1.4684546 2.1481092 -4.8083997 -2.452843 -2.1275334 -3.591228 -0.913062 2.945989 -2.320445 0.3847726 -2.2283967 -0.0038754214 3.172842 2.3089569 -0.8606973 -0.57763237 -0.8438374 -0.6717418 0.4542522 1.8036684 -0.9700619 -0.12272067 -4.979911 -2.9092484 0.3473945 -0.63921183 -2.3838596 2.3165815 0.40563637 -1.6952205 1.112319 2.385451 2.811149 1.7459153 -0.06115289 -2.2479985 0.13414271 2.80865 -3.026386 0.7935584 -2.4906266 -1.4409996 -1.531796 -3.8955123 1.7148519 -4.4930544 -1.0161581 -0.7585988 0.6038226 0.91859597 2.1004727 1.4500866 -0.6511528 -0.028873295 3.9554992 3.885137 -2.1086652 2.1244073 1.7053065 -0.71346617 -1.7715478 -4.4637947 -4.0766926 -3.0124867 3.1013567 2.076444 -2.4698741 0.34307688 -0.32360515 2.9105434 -0.060862713 -0.36226547 0.0742764 3.6310415 -1.4065156 1.028419 -1.76474 1.1554872 -0.69657016 0.43247437 1.9075695	Isoindolin-1-one is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.
16220172	-1.0268589 0.76163286 -2.0629022 -3.0031466 -2.607614 -5.2374334 -4.144927 5.221668 -1.6534315 2.6436996 7.7921243 -4.4408937 3.5379972 11.108972 6.047161 -1.928175 12.645448 1.6818362 -13.217127 4.2530107 -6.4086704 -5.641649 3.087686 -9.701461 -1.7971475 -5.6345353 2.7146163 11.537272 -6.074248 -4.410807 -0.91864663 -0.16613485 6.2124057 8.702669 1.3860776 8.905163 7.0374513 2.9535713 -1.9904952 2.486556 -1.1847309 2.2286084 0.9612727 -8.539653 -1.0353615 -1.2367376 12.458506 -4.3553896 0.4051222 7.1450973 8.385511 1.0832434 6.9294925 3.8117566 -0.82504064 3.4510784 -2.232244 -6.1425548 -4.028023 -2.3885708 2.3204367 -2.3825936 1.7239496 4.756889 -3.028273 -0.11286272 2.1172154 2.9706414 -0.6888622 3.1458402 0.10531807 3.900043 -6.204277 3.7533581 -1.4603772 0.10376741 -7.360011 4.148422 10.2360735 8.990014 1.2588174 -0.62394243 1.9824966 4.685148 -0.29372 -2.6911027 2.3006759 -2.2786195 8.358328 -3.0767996 -3.3944175 -5.922847 0.7265329 4.4236293 2.4073358 4.0989895 4.094919 3.3315547 -5.8826737 2.2491784 -2.6114762 -2.8879592 -2.6852274 -1.3136306 3.5925422 -0.4115861 -2.1153576 -2.4790304 3.3199074 5.577575 -6.643011 -8.005438 -7.922801 -4.275719 2.27255 -4.0449176 3.4544528 1.4649003 1.7997272 9.81028 2.564341 -2.9145296 -3.099681 -3.049249 6.734469 -9.073214 8.302544 6.736805 -0.78818285 8.296273 7.68413 -3.038809 -11.366714 2.1018558 7.952058 3.7875905 -4.129446 -3.7384787 4.375124 10.9747095 -8.39805 -4.9421377 -0.024525741 6.437407 13.705159 -12.222195 -4.3005857 3.0724297 -9.697991 3.0052865 8.090841 -6.4069366 -17.216305 5.95779 -2.6497915 -1.1883975 2.18824 -0.1310406 2.8128026 -9.861942 -0.06704673 1.6815257 -6.9188237 -5.527489 4.1730103 -3.2929614 10.937505 8.445087 -4.712964 -7.126171 0.7683729 3.3595388 6.0085645 -2.2586355 5.31318 -5.312458 6.4890394 4.553196 -6.316727 2.4012709 12.531792 -5.151511 -4.292559 0.35824686 4.5773163 -2.9984453 -8.535603 5.6709404 -2.3320322 0.26659924 8.257893 -2.0136523 0.91897804 -3.0545008 -1.6485411 1.4526391 2.136843 -5.484465 -1.1539075 -1.0501142 0.849107 -11.178842 3.169552 1.199544 -6.7895174 3.9203353 -0.29727578 -3.516876 8.06013 2.6972542 1.1387305 10.587041 -0.001921393 3.1552548 7.4057455 3.2230072 -3.8839 6.2069864 -1.2164634 -0.6818058 3.7989798 -7.8555584 -7.9233904 -3.8220527 -10.12063 -1.5252516 6.8310633 -3.4089928 5.018543 -5.3315096 2.6061342 12.197416 2.3041673 -2.4727101 -3.2363105 0.39248234 -1.5297965 0.9775208 3.0212119 -3.0929098 3.391519 -3.030324 -2.378698 -1.9777234 0.45258117 0.46107963 5.59384 1.3672563 -6.2291965 4.029898 3.5472713 12.100108 7.6351185 0.24605222 -10.567689 -0.82363564 4.164661 -7.343821 4.245825 -4.703782 -1.0611646 -0.662565 -8.686397 0.84823114 -9.108149 -0.5237187 2.11189 2.38111 3.817402 4.204533 6.269036 -4.6667356 1.894 12.79543 11.405676 -8.863477 1.7303507 8.943306 0.45477968 -1.4931393 -12.771885 -7.3329163 -10.980099 7.4478745 6.1400576 -4.955452 1.2785593 -2.1619103 9.077237 1.5938575 6.758239 1.9246902 12.409424 -5.9382887 0.7212951 -8.39257 1.908033 6.0043283 1.3114202 2.364673	Ivacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.
56927807	4.5225153 5.3837967 1.9324026 -6.5384245 -0.6718036 -6.9555674 -3.252253 4.197974 -6.3087425 5.248726 7.8428173 -7.2640743 2.8968828 1.0103612 0.15793161 -5.236721 1.6481125 4.268075 -9.72025 2.2919197 -5.30062 -4.32503 -1.8790963 -10.502659 -3.84575 6.5475626 3.6328957 10.848488 -5.5413084 -6.0059185 -2.0209355 -5.06866 -1.852238 5.7927513 9.037168 5.9611235 -2.148719 8.987905 -1.0317442 6.673247 -0.81228846 -7.2666855 0.3271414 -0.9520075 -8.03716 1.9364798 -1.7439631 1.2844709 -1.993889 2.7626579 6.438881 3.7574775 4.903701 5.4103665 2.7413816 -4.570403 0.09975886 -0.6584817 1.1778722 -3.537091 -0.053367283 -8.05431 -0.71770567 9.230617 3.9261527 -0.29753393 0.99791443 -0.52968305 4.770385 -6.0609803 3.746748 -0.45691448 -5.9092684 2.9127944 -2.5616908 0.7527219 -4.3179855 5.771587 1.1562755 2.9527543 -4.9792557 -2.1111803 0.3680845 7.449357 1.6875517 -1.2450672 -0.74863577 1.9733979 8.298534 -4.14255 2.5363033 4.7891674 5.324572 -1.2774011 -1.1726394 0.40620393 0.27893773 -0.2833967 2.204215 3.8330307 4.3439555 2.1456141 -5.116775 -2.1262157 -6.7664347 5.5051036 -0.9544261 0.19518955 3.8558593 7.631376 -5.7488303 2.0020077 -9.15822 -2.6839156 0.08097641 0.43425107 -3.1146436 3.5096846 5.2937527 8.571736 12.014747 1.0756564 -1.5648785 0.28663126 4.6746354 -14.673177 7.083957 9.689255 -1.8480753 5.782938 9.219422 -5.891209 -3.6318743 2.5924523 6.02973 -4.0330853 2.6731563 1.7879828 12.056433 1.1617866 -4.655186 1.1462699 2.7381241 5.613179 8.895988 -12.643305 -3.9606235 7.574421 -5.472831 0.05165398 0.2520693 -0.59507716 -7.4548745 2.0509763 -1.9080666 1.5056525 2.2974184 8.620395 12.2923765 -0.49371064 -10.046425 5.096231 -2.123589 -6.3051844 6.542383 -0.59793365 4.032004 8.6336 -4.1191235 5.564086 1.4920679 8.734381 -2.0831282 2.4421222 -2.4988735 0.95167077 12.314001 4.4263067 -7.486165 -8.842708 3.2537954 1.6809185 -6.2890887 0.12933925 5.7156773 3.8197603 -4.6361012 -0.24083363 4.1754518 7.4285345 3.8181934 11.757248 -0.3172297 -2.3891592 0.026744187 4.322828 4.546453 4.4920793 5.4293156 0.6867434 -3.351451 0.6753202 2.905329 2.1869643 2.7987747 -5.3377275 1.0991759 -2.3456125 2.6262364 -0.63717914 -3.174496 0.7928721 4.197401 -8.255986 2.4742534 -2.9441345 -3.5916202 -4.4600105 6.375582 -2.691958 -2.2110186 6.273129 -4.230344 4.4286814 -14.373785 1.9057939 -5.26983 0.8543313 -4.918427 5.7142525 2.3886492 2.0986023 -2.3817558 -4.3975863 2.7436385 -1.2320071 8.585284 -3.0123525 -5.0935564 -3.902247 -1.3531885 -1.9776728 1.4194605 -3.6255598 1.8247526 3.965648 -0.28923768 -1.1545588 -3.8651292 6.445312 6.8214273 1.0590456 -1.15734 2.193838 1.9517871 -3.2966368 7.492757 -3.2305293 -6.717232 -4.054305 3.6287556 -5.96751 -1.168117 -3.107781 3.9426239 2.479669 4.73416 -3.7766955 7.2698317 -3.0265532 -5.076529 -2.3347971 2.682865 3.2825608 0.6205127 9.426752 -0.5897461 -0.0629285 4.601835 -4.504564 -6.3612227 2.5274172 -4.025197 -1.021355 7.844626 4.281157 0.9532719 -1.6994411 6.753004 4.722364 7.616766 3.1392891 4.674215 -1.0651456 1.4904513 -4.0836663 2.34955 1.4283661 4.885931 3.4768393	9(R)-HPODE(1-) is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(R)-HPODE. It is an enantiomer of a 9(S)-HPODE(1-).
3081459	1.192346 0.78967035 1.949954 -3.1484542 -2.7050412 -4.9541135 0.08092874 3.0246198 -1.9252738 2.8948045 2.0057728 -2.0470808 -0.3762979 -4.035386 -1.9883932 -4.3924255 0.11525217 -1.2072424 -2.8873434 1.8226804 -4.582923 -4.027464 -3.1321795 -5.6001244 0.14546368 4.010745 2.044683 3.2028134 -0.059767663 -6.451144 -3.6589022 -4.007598 -0.7633891 3.2585523 1.5384712 1.6424891 -0.41043162 7.879101 0.65508837 7.1143837 -4.192344 -2.2330394 -0.37109488 -1.4871886 -1.9649374 3.716282 0.15411513 -2.0598671 -2.6706305 0.76209784 5.005664 -0.8622501 2.6956885 4.5073357 3.9078138 0.6637533 3.7895803 -2.1279233 -1.906423 -0.019101903 0.6647558 -1.4416767 0.36398187 1.9455667 -0.94289386 1.0358545 2.6836812 -0.8064446 2.2271757 -1.1400428 2.6513705 1.0095228 -5.1548104 -0.35867321 -4.8162384 -1.2674773 -1.054885 -1.1559833 1.4195346 1.450245 -1.6317401 -5.098644 -2.8727694 0.07730076 2.6231222 -1.5016385 -0.5793961 6.811667 -1.1005087 1.0300362 -1.6134356 2.9614568 -1.581969 1.3556181 -3.3962913 1.5030327 0.8740523 -1.9383203 1.3074585 -0.3724118 2.313394 -2.6919913 -2.6936529 -2.578831 -5.343865 -0.3944836 -0.35033032 -2.493823 0.3449055 2.992954 -3.1077542 0.87102234 -4.617525 -0.14767659 2.3786726 0.18778466 1.871469 1.0360072 0.14808455 2.5915208 5.5002527 -1.9613374 -2.144458 -2.5483425 -0.47489783 -4.452297 3.615166 4.0481815 -0.45086363 2.0458453 4.796788 -3.0306444 -4.238665 2.8058338 3.796691 2.6025748 1.0911324 -1.6445165 8.889918 0.1356417 -2.3764873 -0.43695456 -0.71716 3.0802398 4.0071344 -4.982795 1.0525306 2.9051726 0.75861865 1.1806267 1.208841 -0.11765611 -4.3863425 -1.770012 -0.8390206 0.48056853 5.3756084 1.1307688 3.4234145 0.30831823 -7.2269244 1.2621549 -1.9650161 -3.4254324 1.3145638 -5.457052 3.7329676 3.850456 -3.1668663 3.6873567 0.99361604 0.2573367 2.99406 2.0943775 1.4735239 -1.4439893 5.3794065 3.8318386 -1.9885576 -3.1260345 4.1731763 -0.492168 -4.1771135 1.3127276 1.0698574 -0.37523982 -4.034565 4.5342884 0.20815945 2.4381912 5.010479 4.5652013 0.074545845 1.7693725 -4.172312 1.0289651 3.0917416 2.7248855 -0.005627893 -1.6166986 -5.287067 -1.3378646 1.2017403 4.4668508 0.037495904 -2.4579403 2.9705744 2.6908002 -0.15287122 3.6514297 -1.7353842 1.0293963 1.1397848 -1.344759 4.3401775 -2.2635388 -4.1663933 -2.2228832 1.8617845 1.5887215 -0.41188407 1.1712263 -3.053533 3.690647 -5.1480527 -1.6727402 2.674245 1.489324 -2.1858501 -1.9501566 1.4916307 2.0071402 -4.4328556 -2.2857804 2.8021135 2.1908526 3.381278 -1.8947346 -1.0612861 1.4637649 4.368558 1.3802125 -2.70328 -0.6191647 1.8665237 -3.8975842 0.8369902 3.2611778 -2.4341671 -0.4351764 5.8860383 0.28679922 -0.17485157 1.6485974 -1.4208728 -0.38203964 4.0223236 -1.7361 1.0750972 -3.217354 3.7993488 -4.129789 3.3534517 -0.41605428 0.58475333 3.33571 0.52098936 -1.2548991 3.1099017 -1.6026812 -2.3032866 2.50802 7.8819647 5.2615356 4.2753935 0.18811244 0.1857742 -1.4668349 -3.3939204 -1.8464088 -3.2832432 -0.8699573 -0.71359086 -3.8945749 2.0381348 -0.44505158 3.7309816 -1.3390105 0.9673052 -2.0280614 7.288867 0.55041623 2.866977 -1.6128055 0.048499197 -4.3015704 -0.1567219 1.7651047 6.98586 2.1881542	Nitrilotriacetate(3-) is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is a NTA and a tricarboxylic acid trianion. It is a conjugate base of a nitrilotriacetate(2-).
10001844	1.2066718 2.1567097 3.797266 -8.972584 -5.091757 -6.3467956 -0.23607282 4.453731 -1.9440284 6.1156917 4.673154 -4.7759414 0.7922284 -0.3623693 -1.2584192 -4.1486797 7.3466463 -0.7066301 -9.841233 2.6313696 -6.4246645 -9.221343 -5.458989 -9.363154 -6.6614895 0.9503444 5.1333475 10.229556 -4.1917424 -6.60509 1.4367423 -4.509363 0.497971 6.973763 6.731326 3.7424753 -0.37389216 7.663406 -0.76486886 7.1316056 -1.9017644 -1.466033 2.2937944 -2.4715314 -7.8869505 -0.90004754 0.48118478 2.920983 -3.5222158 8.255982 6.929632 0.1532735 5.0126395 3.6516504 5.852732 3.6733477 2.289411 3.5905037 0.313207 -3.3304036 3.0802968 -7.222419 5.5711374 10.737546 -3.5168717 2.3325973 5.9030213 1.8861346 3.57991 -0.00063565373 -1.5183712 5.4081283 -8.607338 3.4340298 -2.1307974 0.07487841 -6.1828957 3.4388218 1.9263366 3.9104807 -9.762458 -2.5363796 -1.0599064 7.6777673 5.970347 -4.216669 3.8098881 3.3653564 10.466588 -0.6918665 0.73320496 1.728305 -0.22672117 4.83984 -1.1799469 2.384047 3.446834 1.2675437 -1.8545862 3.4232273 4.690549 1.7288848 -4.56145 -3.8048005 -0.9989721 -0.46598983 -4.553933 1.8451691 1.8748715 10.16238 -7.682091 -1.7077266 -6.9070945 -1.2017424 1.9220746 -2.9083292 -1.2225211 3.7227867 4.103698 8.5196495 3.5804598 1.3229764 -4.6118655 -1.6218398 2.757957 -11.045275 10.011253 11.2177 -1.292453 7.528175 7.629286 -1.2163925 -8.997775 8.223058 8.895541 -0.9806668 -0.7877467 1.6853439 16.737732 1.3262734 -6.25619 -1.4687475 3.2833726 8.150255 10.507085 -16.061535 -4.4425464 7.676173 -9.19101 1.3602954 0.603413 -1.4259853 -7.337933 6.1461654 -0.27577776 0.9894283 6.0722136 7.8980975 12.37501 -3.9070814 -9.918925 2.1761508 -5.2769585 -8.459818 -1.0226257 -2.7623434 12.985951 7.264439 -6.997849 1.9518973 1.963032 8.981488 1.0975566 1.1466619 -2.095825 -4.4923735 13.107769 11.024126 -10.347314 -8.914538 4.4833603 -2.7130907 -6.806607 4.260946 6.3862934 2.4343972 -3.8605602 2.712601 3.1159997 5.060357 8.042948 8.801123 1.639076 -3.4078107 1.9139308 3.002621 4.8501954 1.9311002 3.4844341 1.2671586 -4.402904 -2.84841 4.175185 7.12314 -2.1110601 -3.708851 3.868066 1.460052 3.9578705 4.417895 2.444408 0.73124623 0.011879921 -5.1701326 2.2329106 3.742188 -7.124381 -0.49285555 7.1743517 2.676653 2.1236954 4.030372 -4.966631 4.7879343 -11.81487 -0.41648218 -3.9546685 5.4225125 -3.7362452 5.63621 0.51315284 1.7473377 -4.8273325 -3.2235146 2.5526621 2.540491 5.487183 0.820928 -5.1746373 -2.6922596 2.904854 1.0007712 -0.72084886 -3.7354574 3.517977 -0.5967776 -1.054967 -1.3367437 -6.237551 1.8137773 7.036295 5.4587474 0.9766129 4.259472 -1.9911466 -1.2231672 6.506057 -5.804558 0.3883907 -0.5011817 -1.6896935 -5.138337 -1.4055257 -2.2743347 1.8909638 -0.509933 3.895568 1.5085726 7.8130703 -4.6296225 -3.350374 -0.38942513 1.9305362 5.57512 8.1257105 0.7885366 -4.7073493 2.105571 -1.8314263 -1.1456032 -9.908253 1.0263553 -4.493045 1.0948815 6.2393947 -2.3974955 -3.5153458 -0.5928003 7.6829505 3.1019773 12.095222 -0.9432988 10.861553 -2.048463 -1.9158164 -11.781339 2.7587628 2.1732597 6.7765374 4.643639	TMC-86B is an epoxide that is oxiran-2-ylmethanol which is acylated at position 2 by N-(6-hydroxy-6-methylheptanoyl)-L-seryl-4-methylidenenorvalinyl group. It is a proteasome inhibitor isolated from Streptomyces. It has a role as a proteasome inhibitor, an antineoplastic agent, an antimicrobial agent and a bacterial metabolite. It is an epoxide, a ketone, a primary alcohol and a monocarboxylic acid amide.
162209	3.343984 3.6743653 -2.0317433 -3.4863462 -4.796438 -3.8125577 -3.7335267 -0.42555222 -0.569819 2.7878995 7.517951 -8.124134 0.0051825047 9.915457 3.799077 1.1556476 8.363794 -0.6575588 -7.436843 4.6719365 -4.146021 -6.667521 -3.8616548 -2.695899 -3.1076536 0.85116357 -0.728904 11.313657 -1.9239085 -4.335996 2.123993 -0.80787677 0.26756197 6.1221642 6.3746753 2.0293572 -0.16479482 2.60505 -2.0028193 0.024702266 -4.9004583 2.5176387 7.722774 -5.9531293 -0.36490592 -1.5966132 4.734577 -2.1911218 -1.2046642 4.529474 5.8213615 -3.0594666 1.6182574 2.4638212 -0.32593066 5.9462495 -1.4402988 3.718194 -1.2502248 -1.1320143 1.9509374 -5.093259 -1.9584068 8.846132 -2.8666794 -1.5822582 2.2264638 3.4791253 -0.030148663 -0.6757579 -1.0682496 2.6446261 -4.648327 -2.799221 1.2872083 -4.0335646 -1.9584306 9.021228 6.3555603 7.3543005 -1.3393922 -1.8197105 -1.9673662 5.6031413 2.947869 -5.1272545 -0.18786731 -4.206565 11.198581 -3.2331963 1.1686542 -3.762051 -4.230276 2.0918286 0.8960495 6.7921185 -0.8074193 2.6454225 -6.7657266 -0.73090994 1.0632778 -9.672344 -5.6872196 0.075706184 3.2250843 2.6579332 -5.5711765 -6.4659967 -2.542837 4.705784 -4.539285 0.11784449 0.38649237 -0.73685014 6.9385705 -4.5266113 1.3272052 -0.22240824 3.2043846 7.658028 1.6572443 2.2559993 -3.5976431 -0.7926308 7.608148 -8.155729 7.667544 4.4912777 -2.0042403 4.3980927 2.2377074 1.2889757 -11.0997715 0.5330265 8.33477 4.346966 -0.019899856 1.4522495 7.9840803 6.357836 -5.929158 -0.7603513 -0.7423749 2.9868178 2.6205456 -8.06002 -6.421896 2.8879712 -3.0132387 1.7287015 -2.0910141 -2.0730617 -9.762303 2.6858327 2.5075316 -1.2655367 4.0856977 2.6045222 2.4631817 -4.8329463 -1.9528413 0.573026 -4.316012 -3.9237747 -4.671481 -2.017961 8.038573 3.144665 -2.751676 -3.8134341 -1.3973017 3.8088562 2.373071 -0.29085457 -2.010166 -2.2154508 -0.3890606 4.97265 -4.864173 0.875388 1.112347 0.4645747 -6.9012012 0.26712647 5.0919724 -0.6296073 -5.057173 3.688938 -1.0871404 3.1461391 6.986308 3.199117 3.4127789 -4.66069 -0.85066664 -1.1654288 5.483226 -1.8562882 1.0278212 0.38688225 3.8641803 -0.63352424 4.192979 5.471397 0.5708324 2.7323263 3.1620603 -1.3287379 3.192877 4.5147424 -0.3374192 1.8567336 -3.4301362 -2.1974678 4.4254985 0.2967185 -0.41409203 -0.9699189 0.7742445 1.9447684 5.080974 -5.5009975 -5.354877 -1.7362795 -3.6900036 -4.4850354 1.0783921 0.11901271 0.46837264 1.8050098 1.7459587 5.0048404 2.2003295 -3.8117738 1.3893313 2.1219313 0.8360227 1.0624275 -1.1558454 -6.01348 -2.9128807 -2.438397 -4.3764205 2.2979493 -3.8749218 -1.9648476 1.1196327 4.0147123 -3.6257493 -2.070151 2.713201 3.974505 1.7132874 0.30176598 -1.8908372 3.3412676 3.415529 -3.525429 2.7386138 -2.4310398 -4.8598504 -0.19256505 -5.288874 2.2304688 -6.8670735 -1.4059587 1.9438996 -0.73672575 4.2993383 0.5777719 2.2565374 -2.7600372 -2.3742738 10.934551 7.338454 -3.4940543 0.6976302 3.6106126 -2.6173844 -4.419355 -10.052189 -4.4335957 -3.1307619 2.8906927 2.875604 -4.7950597 -4.3987007 -0.16885138 6.8188143 1.8261856 3.9204426 -0.3970967 9.485181 -0.5999762 -2.608425 -9.545557 0.1578685 -3.433807 1.5890231 5.251193	(+)-pisiferic acid is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid.
91820399	-0.52062595 4.5682178 2.369458 -8.828381 0.0054100566 -11.543483 -2.9010425 5.044589 -7.3579826 6.0240984 6.3654456 -7.334371 2.2014296 -3.76078 0.002952367 -6.5869894 -1.9364909 -0.040776547 -7.725821 5.0908904 -11.079302 -7.220234 -6.2556114 -12.567971 -0.45294693 5.4002843 5.7095838 6.039437 -5.2813687 -10.117568 -5.543829 -7.719321 1.2906685 6.658368 2.2694147 5.965732 -0.47779036 7.6690345 1.3585825 12.2661705 -5.503001 -4.0953355 1.7415687 1.9507383 -9.839813 -0.14184561 4.048263 -0.48156586 -5.7351127 6.2350993 10.989263 2.1603317 5.783969 6.6592355 5.846031 -2.3013551 3.0280287 -2.1621585 -3.4185312 -0.41870683 0.8530842 -4.6193886 3.4287128 4.3057714 -4.4167414 4.9675217 1.6443082 -0.58455455 -0.07987489 1.9920835 2.3889773 6.8329635 -7.612851 0.07823625 -6.1683426 -1.5902375 -6.741718 -1.1655374 -0.0008135587 6.970091 -5.419707 -7.885494 -1.912929 4.463687 2.8501823 -4.2891355 0.8244201 5.2316084 3.0334644 1.9777281 -1.068842 1.0917033 -1.1219485 5.46581 -2.28021 0.56348073 0.8466073 -2.4803505 -6.161085 0.6292281 1.2508607 2.290347 -6.358142 -5.693178 -0.18267083 -2.360418 -1.1978447 -3.734627 0.8717433 6.520127 -6.4507217 -4.8993015 -8.824354 1.0987958 3.6089892 -3.6811495 4.5682282 1.8897643 2.9409628 6.6662784 5.9143057 -2.7196152 -5.727424 -3.0990515 6.1600876 -8.596192 9.690229 11.335095 0.5072825 2.7252755 11.347691 -0.130642 -6.6695952 6.8893633 4.7800736 -0.67126274 -2.8307045 -5.0119143 11.559276 0.5133792 -2.2004752 -1.4836565 3.696701 10.923928 14.693926 -10.229037 0.52838737 5.355364 -7.147689 2.8584092 6.2207737 -2.5139298 -9.33931 0.27557647 -0.93554276 -0.36058936 7.170589 3.8038745 7.2795286 -5.115948 -12.22093 2.0565968 -4.28489 -7.6513157 5.1066523 -9.035179 11.906209 4.9603405 -7.2786665 1.2451761 -2.6153734 3.842487 4.478596 0.3045646 3.1092076 -4.5217066 12.940157 6.935808 -9.346464 -12.214214 12.511474 -0.16285925 -6.2212696 2.35084 6.0795608 2.7693372 -8.060212 1.4654683 2.399788 6.2712383 10.895627 7.7032294 0.5935749 -4.6756024 -10.363908 1.695625 2.7384768 4.4021297 2.3459065 -3.056785 -8.115829 -8.424947 3.52282 6.4308834 -1.504265 -2.662915 4.824924 1.2291127 6.876232 5.2657003 -1.6735494 3.4600859 1.947022 -1.3990923 5.9779124 3.1969306 -10.700454 -1.447265 3.4225602 -1.0258214 1.7760961 2.3110435 -5.838467 2.106951 -13.877538 1.5457357 2.3914354 0.87160635 -7.082949 2.8029225 0.14873001 6.275031 -6.0213337 -4.61975 2.573507 0.62863266 4.4564953 -1.7643924 -0.14203297 1.4599959 6.9541802 -1.9835254 -2.5024202 -2.7470856 2.1695256 -5.9220986 1.2313464 -0.86045015 -7.337605 5.5352235 9.267359 7.234704 0.40959477 2.4427993 -4.9570556 0.6061993 10.515806 -8.387955 1.9756572 -5.303198 2.8082724 -8.270248 -3.4780047 -1.4290148 -1.9122115 1.1190202 2.8671978 4.3106 9.661142 -0.8830709 -3.4849112 0.5089189 7.796838 12.465314 11.292425 -4.2804523 1.6550461 2.2803988 -4.4272513 -3.5787342 -8.304196 -2.804044 -5.401774 2.187989 9.70885 -0.5280604 3.9175384 0.82756865 7.369039 -1.2690798 14.673171 0.8664825 7.02334 -3.8558278 0.40340573 -7.9291415 2.477635 2.1337426 8.400277 3.7436304	(Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-) is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate.
16939	0.87695265 7.1744246 -2.4337661 -2.9170444 3.1131482 -6.492626 -10.685956 5.382469 -4.289057 5.022956 9.268508 -10.413876 -0.3674321 11.179415 6.3179717 -5.7737045 3.4496882 0.1269689 -11.862257 3.3219721 -6.6555595 -3.587128 -0.23701918 -5.379759 0.111176305 0.27120927 -4.1569157 5.8646054 -2.8839092 -6.7574196 -1.1549926 -0.5451051 2.6696038 4.035557 0.96735615 4.757342 0.58254004 5.192278 3.0852714 -0.99957347 -1.9834143 0.35399577 -1.1677716 -5.802884 -0.7123971 -0.48222172 9.340582 -4.3687053 0.90034235 5.1394897 7.5516863 0.15425381 5.167513 6.391056 -1.0087166 -0.9927168 -3.2213862 -6.722995 -5.9163322 -0.6161988 0.45115688 -3.6517932 -1.1444376 1.244861 -0.7416479 1.5979711 0.92266023 2.0356488 -3.062752 4.5869894 1.3948647 -3.8530178 -3.9566424 0.7038461 -2.3969514 -1.5959895 -4.2069616 9.334273 9.368225 6.666018 2.9199605 -4.2448688 1.230251 2.7341423 -0.48623133 0.3350634 1.1897931 -1.0849005 8.608277 -3.7072785 -1.1676335 -7.038 -0.47541198 -1.8638508 1.9767969 0.7682664 0.6165074 0.24341142 -4.228407 2.068759 -4.1067348 -5.4939556 -5.9539843 -0.4742341 1.9529523 1.7064904 3.5736866 -3.4334881 3.7181525 1.2079586 -6.935389 -1.7695446 -6.6798644 -2.5560079 7.8781247 -2.1084685 1.7070842 0.9183307 3.5875514 9.33092 7.0888333 -2.469738 -6.6998644 -2.5809395 11.097877 -7.7331257 7.9233503 6.8522224 -1.4903954 3.7228498 6.224137 -0.8949487 -7.8886576 2.6895685 8.797814 5.2722306 -2.4928 -6.321683 2.0898957 7.1443877 -3.5529609 -2.6762981 -1.0800447 5.578336 11.268682 -4.9013877 -1.6530495 3.3398604 -9.344346 0.24934983 10.626231 -6.174027 -15.020988 2.029507 -4.7411613 -0.66037184 3.9249544 2.0620894 2.2319055 -8.159472 0.0900641 -0.8196309 -6.2730813 -4.0501966 10.659236 -2.3963475 10.91024 6.1576014 -2.9633703 -3.4985137 1.4225645 0.6129712 7.0381703 -1.7232776 4.2778187 -2.157553 7.3306994 0.11463391 -4.8339353 0.60300064 6.297857 -0.4296274 -5.340901 -4.459932 5.267063 0.78360605 -9.589108 5.044469 -0.061529458 -0.108921126 8.838304 -1.729363 -3.1076581 -1.0258408 -6.245992 -3.727992 1.4521819 -0.42582536 -1.4729879 -1.7450035 1.2568963 -11.305327 1.2358892 3.6878371 -1.2675066 1.4388672 0.020557716 -4.017393 7.4484344 2.6686375 -4.2213607 10.232172 3.8190892 4.091623 5.5490985 3.7398877 -1.1688011 4.213286 -3.5187433 -4.757264 1.6704217 -12.895796 -7.756033 -5.2028418 -8.315568 0.11818159 9.567035 -6.8933926 4.8440876 -5.7613516 3.1510363 10.862158 4.4689865 -4.787315 -2.4252095 1.4246323 0.885196 1.3325396 3.1369975 -1.5327877 2.502445 -7.851777 -4.117291 1.3533984 -1.1131548 -2.8847802 7.548015 -0.6898526 -5.8998747 2.881649 2.3166976 6.78486 7.606219 -1.1384646 -4.1507044 0.34095702 4.781253 -3.658181 -0.00041665137 -12.790007 2.0556107 -3.3521385 -7.996971 6.0904408 -5.9524055 0.029278398 -3.3646708 0.9536097 2.62726 7.727864 3.7898245 -2.2364397 3.04644 9.648707 12.17819 -5.2150736 5.175232 6.2448797 2.7668319 -1.5842295 -7.399836 -8.185455 -2.079674 8.873227 5.9571066 -2.0977702 5.590528 -2.54931 5.030394 -0.74838233 2.7825558 3.2390614 6.837546 -4.320203 4.8968964 -4.124497 1.8450063 1.3374912 -1.8968517 2.8013098	Nile blue(1+) is an organic cation that is 6a,12a-dihydrobenzo[a]phenoxazin-7-ium substituted by amino and dimethylamino groups at positions 5 and 9 respectively. The chloride salt is the histological dye 'nile blue A'
6604200	1.3107166 7.374106 -3.4240122 -1.0992167 -1.8145398 -3.815126 -6.79966 2.948348 -1.6076003 2.7062666 6.8791184 -7.126812 1.3028022 5.978618 0.13936365 -1.8490105 2.0103478 1.9265227 -6.1965914 2.6345842 -3.5933576 -0.7562776 -1.8188312 -3.455508 -3.6031623 -2.6905317 -1.2559402 4.191662 -3.9175532 -3.5020504 -2.3666031 -1.5078927 3.0036123 3.0299897 1.718828 3.978519 0.05637028 1.6116105 -0.036068037 1.2987618 -0.6849589 -0.804829 -1.1672872 -0.2583624 -1.3745868 0.5035275 5.006795 -3.3117054 -2.6641574 -2.487003 6.3276205 -1.2514749 1.303016 4.2075176 -1.4098227 -1.5847604 -1.5416174 -3.8250792 -4.058034 -0.50142986 1.4941295 -0.14530845 -1.3447376 -0.062243063 -0.061018176 2.2674477 2.5867083 4.1739984 -0.91808003 0.32305884 2.1068375 -1.5701274 0.43731636 0.3739378 -0.62015575 -4.863605 -3.149291 4.9992433 8.585665 3.965395 -0.34958884 -7.2542996 -0.33943152 4.059058 0.301786 -3.3264358 -0.0017816909 0.5517733 6.3437905 -3.0580797 -1.3957243 -1.3029981 0.025234126 0.3727064 -4.17861 2.4258807 1.7699802 -3.6507246 -2.7108798 0.9284045 -1.7394707 -1.495301 -4.8346777 -1.7292588 2.258193 0.30586493 2.361009 -3.5747218 2.045996 2.2451148 -5.552485 -0.5377457 -2.003783 -0.72808325 4.242556 -1.4846884 -3.5177326 -2.0484517 2.8183331 4.32459 2.9160764 -1.8701634 -5.3010955 -4.740944 5.815173 -4.206178 5.7758026 5.0910263 0.41331428 3.51131 0.73008096 -3.838556 -4.3236847 1.8240438 4.1256433 0.911617 3.3703358 -4.143011 2.8340573 4.60229 2.1527545 -1.7349745 0.9719492 4.846584 7.6909237 -0.47639912 -1.9457855 7.751249 -2.2542617 -2.4612079 3.8279915 -2.1075487 -6.7675133 -2.3138359 0.20727621 -0.9990515 2.8484442 1.6367302 0.5258547 -1.6577537 -2.430374 1.5446802 -6.255468 -0.18281266 4.5040674 -3.527271 7.6309733 3.3240743 -4.2132607 -5.3040996 0.04287682 1.8091301 4.973686 -4.1018662 2.96978 -0.76194286 5.4759097 2.4353728 -1.6261389 3.407544 1.8982849 -0.90762424 -5.2098417 -3.4257262 1.3423874 -0.35683122 -4.5184846 3.147282 1.321994 -0.44392666 6.6915107 2.6573224 1.0580461 -1.8143293 -6.886425 1.6440902 3.366982 -2.5547247 -1.0987675 -0.26937774 -1.9080958 -6.216949 1.5230653 3.9714193 2.0020678 1.35915 2.5670378 -4.67915 4.935388 3.1479979 -0.7795386 5.138281 2.642505 2.7225215 3.2379937 -1.2039192 0.9507611 0.6854731 -3.311382 -1.2625482 2.2201734 -6.9524736 -2.881894 -4.215567 -3.7994182 -1.313507 8.303556 -7.1555634 0.3827047 -5.246051 0.16230816 5.276647 3.455099 0.42781383 0.06442562 -0.20626865 -3.1584463 1.4605623 2.0480003 -1.2358019 2.1303449 -8.7636595 -5.477428 0.7203292 0.4537185 -1.9354513 6.067577 1.8303046 -3.203945 3.575513 3.682548 5.467944 4.6638193 -0.93416196 -4.893944 -0.56459725 4.262398 -5.243377 -0.24112117 -6.8643775 1.8918628 -4.1409698 -3.7207901 2.4742656 -6.049641 -1.4976015 -1.4079096 3.203884 2.2876487 3.4642823 2.0204356 -0.7806248 1.9612678 6.894394 6.325916 -2.5145895 5.082923 2.6291676 0.22455826 -2.0987325 -8.659422 -3.561619 -5.247206 3.2560751 4.672349 -2.9575062 -0.5618344 0.62536114 2.482234 1.48141 2.5688987 1.1210487 5.4915643 -2.9049547 5.81657 -0.83946645 0.94309413 -0.51756823 1.5375894 1.6388162	Nitrofurantoin is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA. It has a role as a hepatotoxic agent, an antiinfective agent and an antibacterial drug. It is an organonitrogen heterocyclic antibiotic, an organooxygen heterocyclic antibiotic, a nitrofuran antibiotic and an imidazolidine-2,4-dione. It derives from a semicarbazide.
22482603	-2.2069304 1.4505976 -1.5935469 -2.0118487 1.1089857 -5.322896 -2.8193777 1.7937218 -0.55311203 0.92492795 4.965323 -4.4782014 1.0857369 6.9763813 5.7657137 0.72453636 4.507637 0.44444817 -8.421065 2.9901597 -2.4397445 -4.064199 1.5189229 -3.8853319 2.8442047 -1.1248759 0.20123237 5.6948237 -1.8735726 -0.87832737 -1.2778538 -1.0127449 3.146512 2.279053 0.24943031 2.279448 0.75073475 1.1668988 0.90390533 -1.2435905 -1.2903941 0.5467126 -0.18315384 -4.562912 1.125106 -0.70137596 6.0471487 -2.4996479 1.5519904 5.5438557 3.6188087 0.42661685 1.8704954 2.5948052 -2.4969873 1.745886 -5.8249784 -2.7700636 -2.4797986 -1.3885067 -1.9159967 -1.4499526 -0.7656019 0.52461004 -1.0989758 -1.037672 0.27172422 1.6419209 -2.145889 4.0851793 2.4700954 -0.9176822 -0.15771863 0.82875776 -1.966789 -4.0739326 -3.835501 6.235839 5.524324 5.043123 1.3625026 -3.136404 -0.8911174 -0.72122884 -0.2749625 -1.0582736 -0.26250705 -2.4638362 6.1845765 -1.7154007 -0.32419947 -4.928243 -0.3951936 0.74220204 1.892098 1.8092623 0.51145816 0.71360445 -5.0521955 0.008014627 0.41902483 -4.8774137 -5.867958 -1.3230344 4.2065096 0.5244824 -0.9983465 -2.5089967 1.7721357 -3.2801352 -3.243346 -1.824022 -1.6136881 -0.16477948 5.5823693 -3.5568385 1.1747503 -1.8768036 1.1712683 5.1915536 2.2692628 0.5509806 -4.83814 -1.5482297 5.7139225 -3.7751746 2.1147554 3.525947 -3.190301 1.1406518 1.3514825 1.0747849 -5.647941 -1.2653834 6.4981065 4.4510174 -2.364676 -3.9682274 2.5354302 4.873406 -2.764825 -1.5473199 -1.0193492 3.7490413 6.755776 -4.440465 -1.0308034 -0.2007482 -4.5820127 0.8585908 6.5498743 -2.5527627 -10.679672 2.3713999 -2.798534 2.752571 4.4074326 0.9884328 -1.5936667 -5.245709 -1.6216273 0.5517662 -0.6347053 -2.5062323 5.2087774 -2.4370017 8.5872345 2.7690775 -1.5348752 -4.330575 -1.3685733 0.949008 4.6153126 -1.5690609 1.4387476 -0.7740563 2.3129544 0.09863373 -3.5468051 2.434525 4.101453 -2.3990474 -6.7633457 -2.2157307 2.9499044 -2.5240843 -4.042638 1.8418782 -1.3711052 2.0310876 4.122921 -0.43278924 0.5256027 -0.14614683 -5.8934884 0.39156878 3.4133763 -2.0959604 -1.5838695 -1.6886746 1.7933996 -6.8163285 2.40922 2.0288424 -1.0063769 -0.9499764 -0.277112 -1.334008 4.20791 1.4004529 -1.323441 4.708229 -0.96895486 -0.58321387 2.6023128 -0.19489801 -1.795374 2.668547 -0.5742773 -3.2040396 1.4636747 -5.387664 -2.4287405 -1.1017481 -4.3713903 -1.5443306 4.3961067 -1.1210538 0.839958 -3.7251444 3.5234823 5.335958 1.2986201 -0.29168445 -3.3459232 0.08868936 -2.1713812 0.39469263 0.27749723 -2.8478622 0.49197078 -3.681949 -2.8102038 -0.018380994 2.0264928 -0.9854301 1.1131624 -0.5102895 -0.801021 2.222271 1.206437 4.324036 1.4064505 0.8115134 -2.3793485 -0.88440156 0.99246234 -5.344932 1.1176835 -3.0503392 0.10821472 -3.852936 -4.2583814 2.512944 -4.864021 0.028695762 -0.13911739 1.1054685 1.200069 3.846488 3.4092603 -1.7741559 -0.41848972 8.002591 5.36435 -1.6525655 3.6619892 3.9216862 1.9192727 -1.0297275 -5.964027 -5.119839 -3.7077103 3.328278 4.3236113 -4.7876344 2.810696 -0.28628173 4.8297462 1.3320379 0.48118258 0.8766723 4.352636 -0.47586504 0.9886085 -2.6708872 2.631929 -2.148918 2.5838406 1.5977918	Naphthalene-1,2,4,8-tetrol is a naphthalenetetrol that is naphthalene which is substituted by hydroxy groups at postions 1, 2, 4, and 8. Also known as naphthalene-1,3,4,5-tetrol. It is a naphthalenetetrol and a naphthohydroquinone.
6436	3.2058911 6.6446404 -2.159614 -1.2698934 -6.132497 -8.131084 -5.999195 -1.3428245 4.3838787 11.019135 9.773298 -6.509098 -4.3108015 11.174645 4.437982 -1.1121676 15.057845 -3.074892 -15.537718 6.2509127 -5.646826 -16.851988 -8.806104 3.1994653 -8.12539 2.378006 -0.40374887 13.715113 1.0377522 -9.943843 -0.6264145 -0.7861346 -0.4605247 8.485379 9.763253 1.808994 -1.050247 7.6088796 -5.5139914 -1.6495924 -5.5164595 5.5841694 13.0129795 -7.617026 -2.1781344 -3.0714436 1.1618258 -1.9703127 -3.1502876 4.9622483 8.143917 -5.520478 8.697571 0.106585465 2.815598 10.85243 -2.1866205 5.2945414 -3.2535195 -2.1066551 11.891823 -6.444033 -3.8433168 11.03764 -5.312941 -4.23531 6.3097863 7.5620356 0.9977851 -2.9120808 -6.851791 2.1638603 -9.508234 1.3324955 5.9556246 -5.186178 -0.3580485 8.776324 5.0625625 5.104275 -1.124834 -2.987024 -1.7901888 8.718499 2.7432833 -8.319215 6.748753 -3.305114 12.352197 -3.4029353 4.893563 -2.3794878 -2.5704138 0.39222285 -3.0027096 8.053362 2.9692373 2.610765 -6.6996994 -4.2024283 1.3209671 -10.553202 -8.663753 -1.4871069 8.28244 5.628034 -4.959831 -7.6638813 -5.0422263 10.076193 -11.5338335 3.5126066 5.279272 -2.135014 10.372676 -4.968597 -2.5652869 -2.3640194 5.514366 8.133196 4.0003114 1.8214501 -6.9024997 -1.8509958 10.168283 -12.986427 10.317365 6.7314672 -4.865694 12.045018 3.2286701 4.0475183 -11.206738 4.5382514 13.666726 5.3061213 5.732832 2.8566546 9.868243 9.327257 -5.2087474 -0.4177615 0.47633192 5.323535 4.8286123 -8.446158 -9.3062935 4.6134024 -5.418636 -2.4287148 -2.2332084 -4.7312007 -8.898707 2.0793314 3.3381884 -1.6383716 8.576813 6.0246067 5.887492 -4.3938017 -4.568091 1.2982845 -7.1277 -4.0066395 -9.516991 -1.2785082 14.256653 2.2960978 -13.445566 -4.389541 1.9016498 6.134222 3.682519 0.2152642 -1.2280295 -5.7553415 4.201467 9.112984 -2.211395 4.0708804 -3.5925322 5.6564455 -11.238851 -1.1168981 5.506766 2.1472065 -10.425436 5.957577 4.133904 2.6906564 9.942217 5.2276387 3.5834608 -5.994317 5.3780355 0.22670847 12.82112 0.5985202 0.7183514 3.757288 1.8958362 -0.6199896 3.6055708 9.097778 4.564832 4.8969717 6.003322 -2.1529155 4.685624 7.0715575 -0.7137593 3.3230307 -4.9699035 -8.579592 5.898855 0.92551047 -2.2168083 0.8336104 -0.9319802 1.3452055 5.0355287 -9.193634 -4.4726324 -0.062806174 -2.166634 -7.778791 -0.17003697 2.6235094 3.2532077 4.982183 3.0535808 5.5622687 4.1931014 -4.030164 0.4414496 3.1591737 3.3791847 0.41648355 -4.588942 -13.32566 -3.6633341 1.135265 -8.365908 5.2072654 -6.2736735 -6.2159357 0.7146268 5.159433 -5.894775 -7.583068 3.3299274 2.380063 -3.642677 2.3460114 -0.059523102 7.454895 5.024958 -1.4134991 2.4066052 0.63269705 -8.088205 -0.13547441 -3.5639567 3.4727402 -4.4925113 -7.577806 1.6968848 -2.941711 3.1470234 -4.921372 1.6694237 -0.08301735 -4.9320498 8.170871 13.111737 0.14136526 -1.6371627 2.607008 -2.3317914 -5.103792 -10.89243 -2.8910453 -0.39707112 5.5212326 2.5632162 -6.2683043 -13.586298 1.6756945 9.922507 5.6460104 4.465562 -2.931279 17.614029 2.4404106 -4.2132845 -13.0488825 5.7925425 -1.260703 3.9074657 7.5149007	Triamcinolone acetonide is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It derives from a triamcinolone. It derives from a hydride of a pregnane.
23724607	-0.060578536 6.4238186 1.8857634 0.3266402 0.47761193 -11.506038 1.6062579 1.2959884 6.0866513 2.7147872 0.65663236 -3.739488 -5.062008 5.368291 2.1200476 -0.88389367 3.1213923 -3.1364908 -13.199064 7.2757607 -4.077581 -8.005005 -7.0852933 -2.2916236 -5.9637847 1.1602643 0.55453026 3.1424062 0.53759855 -2.461584 0.4550941 0.36524922 2.1685786 4.722128 9.608164 0.6808981 -1.0787721 4.8431177 0.58203995 -1.0346237 -6.538853 2.2337863 -1.8677773 -0.5402695 -3.5394287 1.1464772 0.890786 2.4137895 -0.63750666 8.730358 4.878032 -1.5341923 4.64468 0.7431961 7.791786 -0.3401583 -1.7260746 3.5839698 -2.9927328 -2.5375853 2.1789286 -4.4358664 2.173357 4.787475 -2.5379648 0.41475675 0.95046324 1.8844357 0.17110683 -3.3386803 0.50247306 3.5838413 -5.9421678 2.99121 1.1335869 -2.00793 -8.222801 6.12632 -1.03482 1.0797032 -2.7249446 -4.1437244 -2.5329351 0.6575394 0.8797999 -0.59446555 6.561477 1.2622962 4.2766933 -2.3013866 -0.71584636 -0.9289877 0.6211433 0.30109113 -1.0700308 -1.7592082 6.2074285 1.1327578 1.3564067 -1.5997014 5.515114 1.3303943 -7.536597 -1.0835353 3.4802482 0.97763735 0.252415 1.6911042 2.3868625 2.7173085 -4.8385406 1.379664 2.1334364 -1.0265026 7.5035276 -4.55271 -2.151865 1.3134183 5.067545 3.7759743 5.516778 1.5560613 -9.398017 -0.7325736 2.1540744 -8.423225 7.836751 4.8364534 -6.0238833 4.9795384 0.6780653 2.8011081 -6.2052245 7.4996724 12.154251 1.6305785 5.544188 -1.5128957 8.450363 7.0326653 -3.331902 0.53797746 1.6341951 2.4583137 11.830389 -4.510559 -4.428251 9.16866 -7.483458 2.3467398 6.66568 1.6818401 -7.219348 0.97155064 -0.7871419 4.1913652 9.969633 6.066877 9.916966 -3.1988587 -7.7604523 1.3418989 -6.0548224 -0.6854797 2.6662512 -2.3544188 15.170297 2.8251314 -5.125706 -0.5739787 4.737621 6.640405 5.0186796 -2.1091204 -1.6215798 0.3761278 7.7293706 5.1972103 0.479311 0.565998 -5.1601973 0.49501646 -5.063559 -0.26523188 2.2698088 -1.6458498 3.2438874 -4.527717 0.9057274 -1.4226816 3.9102762 4.015563 2.1680286 1.6738828 -0.62005854 4.884511 1.9260676 0.28772587 -1.3048955 0.19918144 -1.0182214 -1.2808217 4.7135153 6.3885546 3.5149806 0.75199133 -1.5126028 0.85781854 1.5699838 6.020206 2.0323403 -0.23729809 -4.2632494 -1.3055801 -2.2540052 3.2469242 -1.5476006 2.1585698 4.4184256 -3.070828 -3.0257492 -2.3233254 0.033639923 5.317579 -1.5265296 -6.005395 -4.744499 1.177385 1.832887 0.62014884 0.3863098 2.029282 0.55556506 2.2034261 -2.2675443 -0.4674781 6.3055205 -1.0908984 -6.1405883 -3.1654627 -1.8871557 -1.0261698 -1.2393943 -0.7302478 5.674028 0.83899266 -1.086922 -3.3526635 0.068203054 -1.4352468 2.135474 1.5005082 -2.8906157 2.5927074 3.663212 4.7192116 -0.53406346 -8.161195 -3.3026242 2.2362242 -4.1558895 -2.7095206 1.4794221 0.15997612 1.8127211 -2.498533 4.7771344 0.5047973 3.451714 -1.4620365 0.21885298 1.8521 1.2434947 -2.4961898 8.095618 8.218414 -1.0677845 -5.6332564 2.3888216 2.8271308 2.372294 -2.8079612 -0.90364933 -0.68088055 4.3892775 -5.647813 -1.690832 -2.8282669 5.2720537 1.0281955 1.4942025 -4.1644216 7.8034 -1.351079 1.5635862 -6.3610473 -1.8916018 -0.4019963 4.785121 3.0386138	Beta-L-galactose 1-phosphate is a L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. It derives from a beta-L-galactose. It is a conjugate acid of a beta-L-galactose 1-phosphate(2-).
45281170	-0.97114193 3.563062 -6.125088 -18.423458 -10.060778 -5.901914 -8.707189 7.241567 -6.8304787 14.076313 17.723125 -14.81415 13.958892 15.938068 11.680143 -13.1261015 13.271501 0.64245975 -30.110666 -10.212414 2.2835662 -12.838183 -5.5348053 -20.994532 -7.3518195 -3.575041 6.117709 37.919117 -11.173265 -12.353309 -1.666302 -1.691572 8.146253 6.845637 18.899958 12.60021 -1.8832933 10.154712 2.1961985 -1.3401544 13.350492 -7.026909 -2.1640027 -20.012178 -12.791472 3.8922184 3.4662578 -0.45289427 1.5641001 13.911529 15.117709 -8.823317 18.938604 21.192715 10.208571 -3.3259575 -9.547642 -7.7172728 -4.199302 -14.8832445 8.03675 -14.850879 -0.95147955 24.202766 -8.159336 4.0479403 6.6493306 -5.0500097 15.457219 2.878388 12.168762 5.310175 -22.221786 4.2564716 -7.979787 -0.94765115 -15.888275 11.13996 13.664838 -5.054078 -13.533718 -2.1927373 -6.771836 9.136577 5.2767673 -0.28515455 -0.5445361 -7.9151387 18.93991 -5.667417 -5.0187516 5.959224 20.851551 1.9895971 2.239593 1.849303 12.038931 2.239878 6.436679 -3.3217869 7.118264 -8.487724 -18.690405 -10.646619 -8.342912 12.292432 -1.6103369 -6.6804624 12.877988 6.5368376 -8.384235 5.42961 -25.320965 -4.160848 -4.940818 -10.3515 -8.461447 5.994349 11.827949 26.593746 20.5804 4.1436543 17.857996 7.232749 7.1236167 -34.116684 19.942871 17.095787 -8.1494 18.405134 13.762878 -4.356292 -23.10366 12.14508 22.794687 -2.381522 -3.6122086 6.985129 38.71046 22.03203 -18.319983 -1.1160288 -6.2555776 15.917681 14.6939745 -49.90457 -6.837484 4.9599133 -30.059904 4.6343613 -9.156384 -2.123673 -38.353603 16.039661 5.92202 -2.286843 14.955499 24.04991 32.374813 -16.60334 -32.913925 9.473122 -4.18094 -20.59469 11.633732 -3.8666644 6.92625 26.33975 -14.661083 3.7081275 8.775713 21.304888 -0.4971375 8.048926 -11.4430275 -7.1192794 24.592121 19.597166 -14.872018 -11.796904 3.17846 0.2105343 -18.508394 -4.4477415 19.864397 2.9467087 -14.27059 4.336019 1.864385 7.480132 1.5717418 25.623917 9.37726 -8.083014 0.9351162 3.1191678 14.260691 -1.8411527 5.950545 8.610898 -0.076285034 -0.925891 11.495283 11.2004 -4.342499 -7.1370006 4.872668 -8.528228 7.8818955 1.3060181 -15.822406 10.862793 1.5479628 -20.383184 10.891016 -5.7584434 6.4542265 0.3511734 16.29301 -5.408231 1.5019267 15.876808 -16.825325 10.417815 -29.81845 11.452072 -2.2912905 3.7489476 -0.048311953 3.110485 6.0385695 8.528221 -9.630964 -14.172662 7.184934 4.2224255 6.0087276 -12.022498 -8.815864 -17.260458 -3.6286607 6.2613654 -0.87117875 -8.779072 -3.9546638 8.169478 2.3053439 -0.12953253 -7.713645 18.609207 4.3639345 -0.082385555 3.881653 2.4264605 2.0316954 -8.877034 12.1544695 -15.499599 -5.2893114 -8.0585165 -4.014832 -25.279211 -11.855231 3.397014 -2.1032665 16.359863 7.7559633 8.27804 9.385673 -2.4471185 -7.7172794 -7.874026 10.04334 13.43581 3.2900143 12.670217 2.3592265 7.003985 11.690964 -2.25781 -28.849987 18.038755 -18.586796 -0.6072478 17.262667 -5.399653 0.0744344 -2.5878956 24.441065 15.729524 18.049173 9.162357 15.301313 4.1798744 -0.6445554 -14.536576 5.6795816 8.6284685 6.246043 6.019797	Ubiquinol-9 is a ubiquinol in which the polyprenyl substituent is nonaprenyl. It has a role as a mammalian metabolite. It is an ubiquinol and a polyprenylhydroquinone.
45082547	-0.81445575 2.111239 -1.4643451 -1.5020419 -2.4669564 -4.56489 1.1224037 1.5121852 -1.41729 0.31835997 1.3307806 -3.9191709 0.7151773 -1.0593153 -1.0342143 -1.0526631 -0.9523144 -0.6018994 -4.88274 3.1916246 -3.2824757 -3.1717968 -1.4850985 -3.0361233 -1.7913053 0.9813286 0.24217938 0.76185906 -0.9507971 -3.1087062 -0.590913 -1.1820825 1.3958921 3.6782382 1.5509602 1.8851264 -1.1172767 2.245207 0.69784075 4.026662 -2.1834614 0.8652722 -0.97903764 -0.6547768 -3.4265552 0.8097566 -0.1894221 1.0968128 -2.3687732 1.8117211 2.3071673 1.2123051 -1.0261328 1.8959361 2.1603427 1.0447354 0.40161386 0.7300193 0.20046732 -1.7905151 -0.43126744 -2.475947 2.6442752 3.7729273 -3.5984836 2.5996099 2.5128634 1.3368014 0.044875547 0.72613525 1.6649767 3.0834675 -3.210836 -1.2090023 -1.6416354 -1.0679919 -2.0688457 0.28537607 -0.15228239 3.0702882 -2.5815883 -1.8653587 -0.7035483 3.090277 1.5558267 -2.929965 -1.4009944 2.0120983 1.8429774 0.92070997 -1.0519755 -0.76630676 -1.1139419 2.4665253 -0.86340666 2.0181243 0.64723885 -1.4517599 -2.3260992 -0.12909444 2.3557858 0.33651808 -1.4982566 -1.9135826 -0.5042096 -1.8489668 -1.2697313 1.2153966 -1.4756055 0.63644856 0.3558928 -1.957416 -2.255695 0.13211319 -0.039831683 -0.6433444 1.5534961 1.8572512 1.3481953 2.3426168 -0.17003828 0.15431863 -2.855709 -0.57864106 -0.48663038 -0.95455503 3.7359078 3.7855072 -1.0504913 -0.8828063 3.0783288 0.8679967 -3.072606 1.6224813 3.565895 -0.48187423 -0.8031047 -0.11792725 6.332384 -0.70353496 -0.7634335 0.3246601 0.58978164 2.05738 5.062662 -4.3020844 -2.5269165 2.6069143 -0.9623613 1.2285104 0.39358246 -0.8844798 -3.5048778 1.2813888 0.80198866 1.362897 4.369527 1.8232505 1.8026059 -0.91070265 -2.2601385 -0.080809325 -0.6793107 -1.6899899 -0.33944523 -3.90584 5.4403067 1.9010695 -1.2874411 -0.23971733 -0.9463485 1.4515203 1.6152545 0.50704634 -0.509919 -0.45152855 6.031302 3.125072 -2.676275 -3.9140804 2.0473502 -2.4829319 -3.3763497 0.9253585 3.141958 1.8951743 -1.7825369 -0.28239244 2.3744721 1.3023282 4.162755 3.0006478 2.067624 -2.3739786 -1.0661389 0.82508016 2.4514782 1.23848 0.78435457 -1.7041237 -2.9644465 0.22643454 1.623687 1.9937191 -0.52825284 -0.96061265 1.9219853 -0.1086341 2.0939326 1.7989817 1.4718919 0.552849 -0.021414176 0.8328987 3.4226732 0.8517021 -3.0505614 -0.06276928 3.4077768 0.37397403 -0.4500025 0.9922528 -2.3357594 2.3222234 -5.43268 0.01868245 -3.1265273 1.6675282 -2.4461718 2.1535473 0.4653382 2.8951788 -2.930675 -0.6795441 0.9602546 0.38186905 1.332873 -0.0585132 -1.1542027 -0.72269875 0.31888434 -0.06806697 -0.5711005 0.50339806 0.14249593 -2.9237113 -0.7911239 -1.3377755 -2.6661768 -0.39892578 3.1368337 1.5932285 -0.77413905 2.786234 -1.002263 1.0428287 1.6722262 -2.3762708 0.7358158 0.83195937 -0.53686947 -2.4495342 -0.18501489 -0.40357095 0.2937474 0.25013226 3.3603687 0.011267751 2.1924763 -2.169401 -1.3872844 0.5961445 1.6146289 1.9113781 2.8502784 -0.15330496 -0.42223114 -1.0248538 -1.620849 -1.5662606 -1.6935239 -0.93036985 0.3181823 0.34963045 3.3902638 -1.9116247 0.261513 0.69128835 1.027835 -0.3254454 5.0193844 -3.110027 2.2386267 -3.027641 -1.747103 -3.2958207 -0.75531447 -0.2953039 3.0678744 1.4697076	3-thio-L-aspartic acid is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a thio (sulfanyl) group. It is a C4-dicarboxylic acid, a sulfur-containing amino acid, a thiol, a L-aspartic acid derivative, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid.
11243969	6.4841876 5.600749 -0.52891326 -2.059519 -6.551699 -2.8667204 -3.2756658 -0.9900444 1.2958119 5.129395 4.9456353 -2.5721855 -0.6746509 3.1901376 -1.7006872 1.5828179 8.748021 -0.22835432 -8.370613 8.0434 -1.935172 -3.9424357 -9.199666 -1.615727 -6.3734784 1.4547044 0.9658668 7.5381446 0.04915829 -5.5830297 2.0395718 -1.0868533 -0.5521044 6.9179034 9.733095 -4.4215474 -0.5893714 5.1267147 -0.63035023 -2.3466697 -6.5885243 3.841479 7.507575 0.45486206 -3.6685705 0.00032305717 0.51621467 -0.7694013 -5.2818933 1.5406617 6.257068 -5.648664 1.5459911 -0.40276465 1.6131961 4.6174135 -1.4962008 4.881309 -3.5423748 -1.9440511 4.526841 -2.5783963 -1.5770115 14.943419 -5.098772 -1.5011699 1.5639486 2.2348845 0.17395248 -1.970292 -4.0635962 4.362376 -5.7119527 -0.85735625 0.64617765 0.35649496 -3.6242123 6.426698 3.9113336 7.3557405 -5.427454 -2.3563485 0.12823834 10.651426 0.74133784 -7.40502 3.2831407 -4.5490017 9.007309 -3.1402159 2.8333886 -1.487753 -5.237493 1.8501514 -4.2700543 5.32156 -0.14045659 -3.1558897 -4.88351 -3.3945959 4.339698 -3.7232118 -5.477271 -0.83010924 7.0221415 2.7861738 -3.0667949 -4.5572042 -6.905794 9.217527 -3.000646 1.2253882 5.3824196 0.48339292 8.704214 -4.2303925 0.37147254 2.1272807 6.474591 3.6811895 -0.47036994 0.78766465 -5.3159056 0.5189375 6.1617007 -7.9522133 7.49773 5.117343 -1.6725185 4.5525913 3.2465682 -0.13395433 -11.2226515 5.672904 8.958738 -0.85791534 4.3227243 -0.17444848 5.6542506 4.359179 -0.30251527 0.926859 3.9971247 2.3452525 4.026525 -2.1250086 -9.048076 8.581347 -2.5051248 1.8767521 -0.48022208 2.5458522 -3.4530287 -0.6275641 1.549257 1.3610212 5.498544 4.726239 1.7825233 -2.0183876 -7.3081994 -3.5270808 -5.722111 1.5793402 -6.8027883 -6.912117 13.230111 5.3276167 -7.5897903 -3.6317549 -3.889729 0.93251175 3.9657362 -2.184194 0.0006667599 -0.23620676 3.7090216 6.0707083 -2.1606421 0.85864747 -1.655934 1.0800023 -3.754132 2.025024 3.3927019 0.067296624 -2.7388115 -1.0652648 2.3137155 1.2985786 7.704023 4.63376 1.4005022 -4.429757 1.6317846 4.2842894 3.8686798 0.6762215 4.377048 3.5123305 5.3493094 2.9136136 3.5360727 3.310607 6.671358 1.8558973 2.988321 -1.4356272 1.8027617 5.8362374 3.8865063 -0.23404631 -3.6631181 -1.7320815 4.9655447 3.9326117 0.5317761 -0.8756796 -0.32932764 3.1248124 4.433456 -5.975204 -0.76145244 -0.98830116 -6.5923176 -3.3829737 -5.7012386 -0.7546147 -0.35924637 6.352093 1.300973 2.1609786 1.0150236 1.633772 1.0411426 4.063779 0.9611225 2.934899 -2.8299747 -5.391208 0.7428654 -5.9148235 -4.1682906 2.2409644 -4.6780324 -4.0864735 -0.8430889 1.467945 -5.424025 -3.5406227 4.315982 0.5113194 3.8659053 3.2989721 1.5865395 6.043053 3.2017725 -7.4845934 0.73313123 -0.684179 -6.3045945 0.4211005 -4.4072104 -1.5658274 -3.202119 -5.081679 2.7533906 -1.1416955 6.314854 -1.0964081 -1.2306391 0.12789617 -1.6901027 5.1890454 8.658841 -3.0764854 0.04529939 -0.3476507 -5.044519 -5.2157044 -5.3642416 -6.287786 -5.08791 1.7134345 1.3078421 -7.444246 -7.2459273 -1.1146173 3.980388 0.6411942 2.9094865 -6.5056934 11.425722 -0.5749466 -1.0530459 -9.189091 1.7204386 -2.03373 2.4157748 4.864096	Saxagliptin is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of adamantanes, a nitrile, an azabicycloalkane, a tertiary alcohol and a monocarboxylic acid amide.
19166	0.5660741 1.3547229 -0.09743239 -1.3307787 -1.5845156 -1.2835721 -0.547898 0.92709845 -2.2149577 2.701788 0.6712912 -1.8057934 1.0022919 -0.056975722 -0.45845997 -0.5063076 1.7086349 -0.69034046 -1.600605 1.1858394 -1.0806483 -2.5107427 -1.322747 -2.9405441 -1.2366337 -0.36492676 0.9170251 2.4409688 -0.47568876 -1.9252774 -0.6490314 -1.1800265 -0.6642799 1.5532622 1.234466 1.403115 -0.49940097 2.4828837 0.5187139 2.3231244 -1.0766693 0.48606175 1.1357052 0.004664719 -1.0170832 0.036528796 -0.102285095 -0.29847437 -0.78177494 1.3736672 2.250398 0.06587829 0.8783552 1.4656017 1.3068144 0.6028328 0.20414858 0.24901605 0.40896648 -0.41467422 0.1978779 -2.1462893 0.054523975 3.0363078 -0.5817848 1.9591657 0.76215494 -0.6659918 1.5231485 0.5249587 0.9947972 1.8035465 -1.9285392 -0.22466262 -0.5193142 -1.0822939 -2.4285452 0.75596195 0.651121 0.90074664 -1.9262629 -0.8579103 -0.18582536 1.6408414 1.5910128 -1.4252442 -0.19652373 0.48026416 1.8966042 0.35832134 -0.036421 1.6378626 0.32050544 2.027357 -0.7552532 0.34799734 0.86912984 -1.4695512 -0.54648906 -0.6181935 1.5365623 -1.0024908 -2.2268565 -1.3759646 -1.1814191 -0.06780043 -1.6260128 -0.35206237 -0.044337034 2.0451279 0.0835342 -1.060521 -2.3403347 0.1407826 -0.38260972 -0.47384953 0.60236573 1.4312539 0.8586248 1.4098966 0.4268966 0.026644722 -0.3684461 -1.0050669 0.1424551 -1.4741277 1.7415184 2.1393092 -0.42356235 0.74361706 1.7084842 -0.080238976 -3.6609373 2.1031027 1.9367135 0.6564464 -0.16450801 0.29202566 4.299945 0.36353415 -1.406785 0.13615459 -1.1280882 1.7230133 2.3408554 -4.009473 -0.5312054 0.9531955 -1.2178538 1.6834831 -1.0974089 -0.29995033 -2.3983243 0.9589903 1.6543738 -0.19052556 2.0713084 2.1462047 2.315681 -0.8141568 -2.8208082 0.9237892 -0.034872867 -2.1687346 -0.9361768 -1.1565198 2.8285856 1.9747889 -2.186434 0.8758211 -0.108216524 1.3866135 1.0820869 0.8009338 -0.15802008 -0.34798038 3.2023158 2.1135576 -0.66574293 -1.5364273 2.0883477 -0.3801484 -2.0236487 0.1872094 2.15793 -0.0077119283 -3.4973238 0.23064691 0.5515339 0.5469744 1.8998694 2.0837214 1.0578586 -0.6625149 -0.71400553 -0.18614192 2.8156023 0.92359054 0.7104436 0.3589308 -2.2071052 -0.9361876 0.5761166 1.6726964 -1.2498611 -1.1828318 1.6282738 -0.19592996 1.4441907 1.788103 -0.044106435 0.80045223 0.6010632 -1.5683621 2.2015736 -0.30346832 -1.8639317 -2.0180473 2.4980073 -0.0044350773 -0.35851836 2.8552384 -1.8804898 1.9579151 -4.020775 1.3237478 -0.9771933 2.2213302 -1.4455869 0.8054807 0.7388402 0.81640077 -0.39316908 -1.8443003 0.97214496 0.9011853 0.9934957 -0.6416973 -1.8121912 -1.3683168 0.48568046 0.9925083 0.2840558 -0.3944538 -0.034499496 -1.7760881 -0.40576175 -0.14322713 -1.5904584 -0.14153433 1.7600641 1.1093473 -0.9375654 0.23033711 0.28829437 -0.2949854 1.5624037 -0.884604 0.27369052 -0.7969171 -0.07513884 -1.8197286 -0.6150928 -2.217846 -1.0033263 0.6989431 1.2582599 -0.4821638 1.0014724 -0.76529425 -1.7651579 0.21513584 0.8966088 1.4766129 0.61409503 -1.1633775 -1.2161263 -0.0066785403 -0.08784565 -0.77958834 -2.8932142 0.37804362 0.044051617 0.13319658 -0.005219698 -0.93443316 0.4409814 -0.9207237 0.7575786 0.52451164 2.7189019 -0.40447515 1.6169446 -0.3124264 -0.2496926 -2.3888886 0.82890326 0.0515642 1.2806612 2.238351	2-ethylacrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by an ethyl group. It has a role as a mammalian metabolite. It derives from an acrylic acid. It is a conjugate acid of a 2-ethylacrylate.
440169	-0.28821072 1.916789 -1.8917857 -2.340149 -0.5703419 -3.4978807 -0.6184429 1.4036086 -1.7758716 0.043263264 1.0811137 -4.9619927 -0.025683586 -0.003753662 -1.8254154 -1.4404631 -1.6218437 -1.0668929 -5.3723984 2.435251 -3.0269005 -2.8188403 -1.4252523 -2.40709 -1.3468642 0.8879522 -0.08278968 1.0197947 -1.3951449 -2.905099 0.7898066 -1.0904084 0.6046811 2.2878528 2.3625224 1.2652743 -1.3315178 1.4887216 -0.03034501 2.6901298 -1.0821711 -0.0011663847 -1.3848805 -0.8261231 -3.8174083 0.33291495 -0.7300258 0.8649351 -1.0737342 2.025758 1.8676091 0.71350193 -0.75436103 1.0389777 0.84090436 0.22053795 1.1601859 -0.15961719 -0.42379168 -2.3359303 -1.2568784 -3.0555267 3.5909576 4.2517176 -2.6761036 2.1792283 2.300953 2.3071005 -1.2291528 1.0676234 0.6372725 2.536649 -3.1346104 -0.7677809 -1.8194294 -0.30378062 -1.0501461 1.0330256 0.4044956 3.7524297 -2.9106264 -0.46676457 -0.44831574 2.3338904 1.7097902 -2.2631574 0.019846797 1.4093575 2.6969872 -0.067033604 -1.5259995 -0.52109396 -0.8653792 1.3596617 -0.536644 2.0199962 0.13709082 -0.04418528 -1.8258538 0.98176605 2.0922303 0.70435834 -0.7236907 -1.2962195 -0.52058864 -1.4739338 -0.41366765 0.9348604 -1.3631613 -0.08141863 -0.6242124 -2.078751 -2.8488858 0.21133336 0.52750933 -0.6063629 1.9491441 1.8247828 1.3365562 2.5519636 0.053544194 0.15882185 -3.2236154 0.549521 -0.26473933 -1.5869668 3.442066 3.4848146 -0.6486226 -1.3421278 4.346228 0.15031339 -1.6879194 1.6354477 2.3733363 -0.6863891 -1.396995 0.6726919 4.7007046 -1.0063349 -0.56323296 0.03235376 -0.22600716 1.4692199 4.0667644 -4.3218627 -1.8292862 2.5638773 -2.0557528 0.58075035 1.0188594 -0.9691674 -3.2584276 1.7876776 0.061817415 1.1692256 2.6901288 2.4905238 1.3227944 -0.9564679 -1.6715715 0.1339877 -0.82988816 -2.502877 0.29393923 -2.5731413 4.732366 1.7213488 -0.090648554 -0.51634073 -1.3421339 2.2480361 1.2518891 0.24246085 -0.76693845 -1.1601763 5.5406556 2.367639 -3.7284567 -5.1376967 2.0790384 -1.3582587 -2.8741987 -0.58151096 3.4815536 2.1383562 -1.2442921 -0.37855157 2.4877243 2.2131343 2.9385068 2.9948747 1.1072043 -2.846912 -0.7193633 0.5674913 0.61354417 1.2343215 0.9443279 -1.29933 -2.2947836 -0.67640233 0.7000477 0.7421917 0.5870161 -0.52957785 1.5227755 -0.19528604 2.2672482 0.7784941 1.0976307 0.031475347 -0.5500456 0.49366552 0.5305457 1.3601885 -1.6569911 0.44207734 2.2916117 0.09977828 -1.2588266 0.43594787 -1.7928636 1.7191417 -5.441462 0.48174965 -2.8673131 0.4388704 -2.688192 2.7324324 0.37054694 3.2900476 -2.291935 -1.7563896 1.587358 0.75312793 2.0059867 -0.28317854 -0.42758256 -1.2198944 -0.065659195 0.7153665 0.85607743 0.06304276 0.73969114 -1.4797134 -1.401976 -1.1485544 -1.6095579 0.15224567 2.272837 1.3251941 -0.8393239 1.4235101 -1.1965474 0.6424668 2.111841 -2.5235193 0.93004113 1.0872915 -0.213238 -2.0785089 -0.2058601 -0.14299439 2.0560343 0.68165433 2.842777 0.9220814 2.0095284 -0.9106352 -1.523116 -0.5404524 0.7431427 0.9724173 2.8781137 -0.52164155 0.2478078 -0.027017877 -0.5624598 -1.6053784 -2.7214794 -1.2370387 -0.13373487 1.2338617 3.2813501 -1.4146394 0.37171316 1.09441 1.5529785 -0.6094288 4.1709437 -1.1399454 1.9668125 -2.6078045 -1.3897626 -3.52982 0.14587496 1.0635809 1.1618186 1.3531017	(2R,4S)-2,4-diaminopentanoic acid is the (2R,4S)-diastereomer of 2,4-diaminopentanoic acid It is a conjugate base of a (2R,4S)-2,4-diazaniumylpentanoate. It is a conjugate acid of a (2R,4S)-2,4-diaminopentanoate.
86583416	4.097182 11.179336 3.2237668 -7.2096977 2.2181718 -9.499235 -2.8012743 7.539693 -2.7915733 4.367441 8.1920805 -8.621841 -0.28541145 -2.6892118 -1.5863197 -3.584144 -0.27060318 5.161364 -14.510774 2.735665 -8.386849 -6.193121 -2.0482266 -13.253119 -5.80741 6.2339616 0.67991716 9.243777 -6.991528 -7.4549694 1.3279121 -5.3768315 -3.351836 7.5043697 9.707791 7.019535 -4.093234 16.039066 -3.1203873 5.0408206 -4.571134 -5.9264984 -2.893805 -5.6206083 -11.732387 0.33957085 -1.3335932 4.8978834 -0.7227206 8.640066 10.177385 4.2746625 6.717575 6.0697093 7.671988 -7.7707715 2.6932948 0.011768639 -2.473805 -5.8490562 -1.0657003 -13.492893 5.531079 15.605677 4.7035227 0.054969467 2.2957745 -3.3393579 5.763306 0.5754976 -0.18249384 1.3074371 -7.824311 7.3492546 -3.1680536 1.4952836 -4.802857 8.443051 2.2770576 4.051218 -7.926245 -2.935467 0.80030507 6.339424 2.105228 -1.6800166 7.9155517 6.943221 16.27926 -6.7783422 1.3724866 4.7236037 5.554034 -1.5026294 -0.15148805 1.1073965 4.759683 -1.5874517 7.0594935 6.9540076 8.716805 5.727708 -7.32281 -2.9072642 -9.028276 2.718167 0.9028646 2.25388 3.1544502 10.781317 -5.701111 2.0612035 -9.833822 -1.6085262 4.6787057 -0.4115405 -4.8130126 3.9336348 7.3830905 8.513175 12.856483 4.6443486 -12.657797 -1.173048 5.2080836 -15.783787 10.866894 13.809423 0.1975537 9.083716 12.137058 -4.6731334 -7.1849613 7.4520946 12.19729 -2.6344435 4.697093 4.0425153 17.92038 1.5810235 -8.060159 -0.56716114 -1.2971802 6.4724236 16.595825 -18.485756 -4.04192 15.4294195 -10.936281 3.4763138 6.4485064 1.3818028 -11.101938 3.0112326 -5.6382637 5.74839 10.365074 15.573534 18.613756 -2.759043 -12.850946 1.4190445 -9.220859 -8.043728 9.497074 -0.56963444 13.008234 8.341489 -7.8913507 8.414216 6.845987 11.862424 1.0599627 -1.3358331 -4.3890867 -1.2665504 18.968925 8.160058 -10.80524 -13.86274 -0.14573924 0.9066063 -7.5060973 2.095955 8.843607 4.9231153 0.22412816 1.1820294 6.3028913 8.223001 3.5303533 15.636908 -2.0574343 -0.680485 -0.43776977 2.336298 3.0023222 6.713031 2.2494211 1.1696541 -8.94547 -2.040406 5.69155 6.9081993 4.245342 -6.2911563 -0.18791746 -0.10950034 0.81014395 4.19221 -2.3060277 -1.600096 3.8689137 -8.156692 -2.345049 1.3127414 -7.410557 -0.18806294 13.759317 -4.609495 -4.73684 5.1278596 -4.6980324 7.5487905 -20.900925 -0.3373503 -6.76642 3.2739255 -6.2243857 7.161138 1.6961497 5.07224 -5.9534736 -6.33984 1.647604 -0.80616564 14.578766 0.05184824 -7.597161 -1.3217314 0.6269712 -2.32744 4.696261 -5.1693134 9.0683775 2.8970397 -0.08258122 -3.2726533 -2.4387903 8.201402 7.2963524 0.788388 -0.26391912 1.224767 1.4415531 -3.360292 6.0683656 -11.701414 -7.0085535 -2.106584 2.3453913 -7.094971 0.9668672 -5.711366 8.248856 -1.5233457 1.605106 -6.6234784 8.829352 -6.1739864 -3.4613297 -1.6879126 1.201001 -1.2206836 7.2301044 16.011696 -5.2402434 -10.149113 7.95697 -1.9257106 -2.9144375 -2.6097531 -4.5810404 -2.0805233 12.107271 0.7144153 2.1999497 -1.7585922 8.188817 3.879538 9.8030405 0.10482 10.419648 -3.6165328 4.762592 -10.517981 1.4447602 0.09743804 6.181113 7.782965	1-palmitoyl-sn-glycero-3-phosphoglycerol is a 1-acyl-sn-glycero-3-phosphoglycerol in which the acyl group is specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1-palmitoyl-sn-glycero-3-phosphoglycerol(1-).
70680336	-4.956355 8.111125 5.0126762 -1.4075849 0.6082785 -25.615894 3.3619864 -0.6553954 15.08327 6.551408 0.10824731 -6.4861236 -11.610264 6.0927653 6.2101192 -3.7564151 6.8110285 -12.336331 -29.572004 14.314035 -7.3989763 -20.366785 -15.047812 -6.944566 -10.333953 2.3519669 4.6397567 8.083134 1.7963481 -8.537881 3.5201423 -3.1664488 4.0995345 11.654038 20.687265 1.2367091 -7.127126 13.269584 4.091503 0.8342876 -13.337427 6.024906 -2.0362947 1.4981011 -4.4986415 -0.0047173053 -1.0769062 9.974668 -1.8856939 27.357182 9.783368 -4.093353 13.600583 3.2138393 20.038912 -0.41594744 -4.75175 13.490626 -4.5840907 -3.7552876 6.670477 -9.2943125 2.6850898 6.6582565 -8.997618 0.89066756 6.9024315 4.955561 -0.9974687 -9.1459675 1.5526876 6.181104 -14.957154 4.747697 -0.79038656 -8.881934 -22.732826 13.487684 -0.31028917 2.82367 -13.293353 -9.887863 -8.037347 4.2487574 7.9410944 -3.812912 11.709257 3.644156 11.226465 -3.7008882 -1.930923 0.49266818 -0.3122953 6.442786 -2.9663703 -5.6519456 11.8098545 3.6387491 -0.53201485 -4.7816215 12.958442 -0.9578761 -18.37681 -1.1677315 11.124531 4.427537 -3.0391152 1.9244184 2.431238 7.652154 -10.370843 7.615937 3.939273 -2.3972685 18.63549 -12.817228 -5.157318 7.9028864 12.826272 11.207603 11.503091 4.4100194 -14.2890625 -4.9064927 9.729333 -24.354027 21.824532 11.18357 -15.604641 11.257681 0.54571223 7.194047 -17.730225 22.747013 26.900904 5.0258837 5.823395 -4.662907 22.806747 17.912111 -10.264706 -0.6671397 4.7250705 6.9360757 28.84797 -11.631448 -9.880373 21.756613 -16.686739 2.357654 10.4593525 5.33724 -13.343934 6.0942955 1.1107395 6.1414013 24.185478 13.328827 26.62755 -5.800734 -24.88982 0.73427093 -12.525169 -1.4818714 7.862955 -3.9436045 35.48847 10.67499 -15.675987 0.27128237 10.221562 14.771435 11.504004 -2.369103 -4.4036617 -0.15077193 18.951862 18.426796 -4.70821 -3.5937338 -13.192573 2.7359288 -12.779518 1.0429624 1.3834078 -4.3403482 3.0244102 -10.0503645 5.018941 -0.652699 9.544186 6.772223 3.7284 8.288074 0.8703672 9.529584 3.0175488 1.7790234 3.1550963 3.2426004 0.31477743 -2.7119968 6.910839 17.615334 6.1063523 -1.4076207 -1.6065607 0.8984368 -0.24386108 10.032387 2.6191208 -3.2796795 -8.916222 -4.641253 -6.219873 11.32622 -3.8611224 -0.17291817 6.806308 -7.0902934 -2.480309 0.62697035 -2.4734063 13.039025 -5.89617 -11.714987 -12.208285 5.221115 4.5650806 7.5411854 -0.607777 3.1479433 2.134737 1.5680689 -2.7243195 2.246205 12.754896 -1.3828734 -18.312763 -8.069628 -3.3914263 -0.64556026 -0.40474027 -4.2765675 10.449599 2.8601086 2.405508 -8.785031 -4.2295365 -2.2563262 5.1177063 4.639448 -8.071117 7.3378763 7.5583634 10.061698 0.7078283 -18.551645 -7.8686614 4.464239 -8.240436 -9.28871 2.9734 -2.1146426 2.4004788 -5.0266004 9.004823 8.400123 14.218525 -3.7329235 1.51759 0.6351233 2.4410272 2.2608433 19.477322 17.883083 -2.7259018 -8.658254 9.897804 9.07403 -0.8350576 -2.4357896 3.9907255 0.69037354 13.142959 -12.096896 -7.10408 -4.105922 15.906132 4.4780316 8.678224 -8.684416 22.774786 -2.5706868 5.4816394 -21.035412 -3.5352736 -4.2553444 11.556311 5.5166593	Beta-D-GlcpNAc-(1->2)-beta-D-Galp-(1->3)-alpha-D-GalpNAc is an amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->2) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
37888290	-2.882476 4.255076 -1.1365829 -3.9686258 2.063486 -7.478754 -9.5784445 1.6179959 -5.221566 3.307539 9.656253 -9.558348 1.0502591 8.555703 5.9266553 -3.6087484 0.79064333 0.9191827 -13.64084 6.4119167 -6.8743877 -1.6841003 -0.21913642 -8.658822 -2.2036235 0.63562405 -2.0864944 10.815341 -5.8917103 -4.1149464 0.61486995 -3.1291294 1.6384014 5.3566027 0.46577448 5.2105055 0.49488676 5.704333 -0.8957615 -0.8923725 -3.4951444 1.2168858 -0.21650827 -4.734936 -2.0961285 -6.1227508 8.894799 -5.8913517 -0.894084 6.302802 7.806924 0.69505906 5.0057554 3.8079095 -0.7876072 -0.10640507 -3.4687455 -3.5212457 -6.2845936 -2.8283365 -2.2063272 -2.5292287 -1.8493332 5.335972 0.19299158 0.5073524 0.9507977 -1.9384215 0.9873653 5.261292 1.3143113 0.9418217 -2.7758167 2.6205235 -3.6658003 -1.5967746 -6.1275196 9.528554 7.9949017 10.724101 0.9658371 -2.891048 0.0689432 1.657811 -0.861835 -3.308302 -1.1371237 -1.1759679 13.547747 -0.9540851 -2.8637884 -5.8899345 -0.42843616 -0.06286283 2.5866957 3.4864838 3.3203275 -1.478599 -4.032058 2.6499348 -1.5252918 -2.9960072 -7.3805833 -2.501112 1.5135292 2.194717 1.3450747 -7.243384 2.4563284 4.752961 -6.1751394 -4.232676 -7.187843 -1.0736408 7.314756 -1.2271885 4.426253 2.133233 -0.30746132 7.315027 5.921662 -1.2245331 -6.888177 -1.5583645 8.822125 -10.958371 9.232471 6.352585 -0.50973237 2.7623568 9.236213 -2.3032813 -7.3957396 5.503509 6.8110127 3.86992 -0.3738552 -3.8389423 4.148924 3.9087892 -6.274488 -1.0692377 -1.5776377 2.7482204 12.095595 -10.365646 -2.0746162 3.777337 -6.215418 3.5178795 9.21809 -5.0495186 -10.70541 0.8500201 -2.5849712 3.3381686 6.265481 1.4888495 4.1581097 -5.6112227 -4.7677655 -0.88240033 -6.17525 -2.922707 9.7905245 -4.319648 10.075193 6.6501446 -5.2258596 -2.8489025 2.767746 2.0724995 6.0995283 -1.7157922 3.1494405 -3.2333095 7.8521657 3.8740196 -9.798904 -6.163336 6.8413305 2.68881 -5.4224563 -3.016462 6.176815 1.8765492 -5.892589 5.07729 1.4484154 3.7496336 5.208208 1.6358299 0.68050873 -0.9820796 -4.343724 -2.5516956 1.9684807 -0.6644326 0.72049826 -1.2073643 -1.1089021 -10.127725 4.7080564 5.7851567 0.6121317 0.11308159 -2.3636208 0.16110115 5.753385 5.9558644 -5.4947157 5.5269237 1.8426998 0.01497601 4.8054686 2.2676778 -3.563587 4.714245 -0.12292081 -2.3533523 3.6922991 -8.78435 -8.984712 -0.8863002 -11.026381 -2.0664856 6.930702 -1.5249975 0.6829751 -0.94386 1.6435816 12.627197 0.10012139 -3.7800205 -0.43971488 1.6955268 1.3496628 0.9043066 -0.08707456 0.49430144 1.6444032 -3.4917617 0.3134494 -0.9819292 -0.05045113 -2.1140819 5.497777 -1.7035648 -4.8433456 4.0104547 -0.24861126 7.1746497 8.525007 -0.022567675 -7.7107415 -1.6309681 2.168784 -7.127032 1.2027321 -5.6938686 0.8727438 -3.8563397 -4.491571 2.0499153 -2.5980473 -1.5017551 -3.1193092 2.7270758 1.5347294 5.534685 2.7991564 -5.406359 1.7126411 8.049029 14.598302 -5.605886 3.4923844 3.5715628 3.0441518 -1.6529173 -8.694868 -9.614573 -9.662796 8.043128 11.446432 -3.7661216 7.5946565 -0.7052197 7.6197953 -0.4953482 5.8888826 1.9118614 9.068915 -6.1484785 3.390876 -4.9036207 -1.4151663 1.5983897 2.6275833 5.787676	Ent-tamsulosin(1+) is a secondary ammonium ion resulting from the secondary amino group of ent-tamsulosin. The major species at pH 7.3. It is a conjugate acid of an ent-tamsulosin. It is an enantiomer of a tamsulosin(1+).
12298	0.54478234 1.2913561 -0.4164586 -1.4729393 0.6893352 -1.7752913 -1.7640655 1.4056146 -2.0214865 1.6229897 1.6640605 -3.1564195 0.35873082 -1.5752984 -1.1793475 -2.4392104 0.45343393 -0.44412607 -3.121676 -0.11358386 -1.3323997 -1.22622 -0.07640198 -2.236397 -0.14448863 1.1601201 0.32546088 1.7027848 -1.4598758 -2.7549942 -0.17383355 -1.6151543 -0.21474436 2.6306949 1.3535078 0.6398281 -1.6819241 2.3591673 0.83254164 2.5254464 -1.2878633 -0.8556841 -0.12385787 -1.1904565 -3.4789877 0.012491159 -0.8266892 1.1092516 -0.19301918 1.7835603 0.9035932 0.70975924 0.9773397 1.9258032 0.33990502 -0.56842005 1.0371128 -1.393336 -0.6925389 -1.4392618 0.16483226 -1.9687505 1.0500255 2.0038974 -0.12097329 0.8111919 0.90828526 0.16459744 0.34943748 0.3856461 0.57245487 0.50431806 -2.6757812 -0.04384753 -0.59822524 -0.49506187 -0.34215266 0.72815144 0.5542045 1.5524392 -1.1208833 -1.190357 -1.6234324 2.5521884 1.2147844 -0.072974056 0.44683558 0.8691595 1.8646581 -0.7058716 -0.31995046 1.9037201 -0.0034423433 0.5921933 -0.39917266 0.21638885 0.5846615 -0.3080817 0.64510703 0.7269906 1.1459576 0.38356674 -1.380904 -0.092672594 -1.310793 0.6816669 0.95755875 -0.2796011 -0.057203785 1.9508309 -0.93720466 0.42641878 -2.0674775 -0.41245055 0.6721585 -0.06847781 1.2636306 1.131557 1.078665 1.826478 1.8553145 0.10965383 -1.1197435 -0.13487248 0.23721614 -2.5146673 2.2196407 2.241777 1.0927234 1.3666084 3.323454 -1.0109591 -1.7907344 2.1063523 1.5661329 -0.3304224 0.34964156 1.1269994 4.038007 1.0257088 -1.0289856 -0.7018862 -0.35036469 1.3146745 2.6033947 -2.9877408 -1.4164418 2.5134747 -2.3537588 0.691952 0.29176602 0.48189652 -2.15558 0.37464732 -0.5945834 -0.13153848 2.1497705 2.2951326 3.4771545 -1.1687413 -3.3578284 0.030287493 -0.99301547 -2.163612 1.7220293 -1.0780672 2.4671938 2.1499887 -2.077992 0.97808516 0.13678217 2.466972 0.32930124 0.8530164 -0.11354951 -0.7541632 2.9794352 2.178229 -2.2097344 -3.475184 0.8633448 -0.027700108 -1.4956585 0.4353992 2.1423998 0.67666435 -1.2706547 0.24553049 1.2447617 2.004628 2.0078423 3.0662506 -0.10149907 -0.37716556 -1.2306254 0.3803583 1.3484385 1.8302035 1.1804552 0.36608365 -1.7510067 -0.96861404 0.2994938 1.6256407 -0.66543865 -1.0460383 0.71669424 0.9390754 0.4805864 1.3746443 -0.7730948 0.3427665 0.9756034 -1.8243321 1.4356687 0.20421118 -1.7320616 -1.0463321 1.5709678 -0.09387633 -0.2872464 1.0873344 -2.0653253 1.5210001 -4.130958 1.0036236 -1.1721321 -0.71335447 -2.4256113 1.1249745 -0.010019433 0.2386165 -2.2111661 -1.5347307 0.6160598 1.8795681 3.287556 -0.7304438 -0.23891698 -0.32918316 0.30632505 0.86012685 0.38394508 0.2177182 0.00081301085 -0.9669889 1.3524666 0.35149288 -0.71299857 1.1958897 2.1843734 -0.49764308 -1.5774186 0.9404327 0.68809587 0.89859486 1.8396292 -1.2227225 -0.89001083 -2.150035 0.9424002 -1.9945813 -0.6243673 -0.76613176 1.7531602 0.6900818 0.39339814 -0.1026475 2.362321 -0.65582454 -1.5805889 -0.5298046 1.5671645 1.0082052 0.06510045 1.2042856 -0.5868077 -0.2848592 0.96806973 -0.8140519 -1.3185902 -0.36008957 -0.15771602 -0.8141712 1.8523946 0.24649382 0.6630906 -0.57877713 1.132869 -0.29334736 3.0824182 0.11920127 1.4642353 -0.40845877 0.53404033 -2.6903877 1.3121843 0.5837681 0.7511971 2.2224884	Pentanamide is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.
31291	1.3633866 2.169397 0.64213717 -3.6265588 1.1773536 -2.1939635 -1.6718549 4.124602 -4.5754633 3.2711673 4.222181 -5.384366 1.4095273 -1.3091693 -1.1165323 -2.8412385 -0.25405675 4.0441813 -6.0653977 -1.0835801 -3.108174 -2.0181775 0.27978116 -7.978303 -1.6780663 4.8616195 0.22228652 5.961519 -3.595011 -3.3993912 0.54868746 -3.2060924 -0.61793905 3.84863 5.1582117 4.58561 -3.047986 8.839581 -1.5172907 4.6093717 -0.9619187 -6.8798037 -0.23904468 -1.2118875 -6.1654 0.86001635 -0.9873128 1.4548583 -0.35533056 3.8251789 4.3573337 2.25796 4.2271404 3.1749678 2.299775 -4.712617 0.21643792 -1.6101108 0.45833382 -1.8170284 -1.3671787 -6.509042 0.40736896 8.259977 4.0946875 0.8171188 -0.89615273 -0.74695086 2.6388788 -2.5827932 0.000812605 -1.7991803 -2.638295 3.979171 -1.0230953 0.6744226 -0.052913092 3.7422304 0.95913565 0.8024078 -4.5534196 -1.0964122 0.9268961 4.794897 0.78414917 -0.18708579 2.0239685 0.9569157 6.986926 -4.025365 1.8835294 5.3053703 4.1845536 -1.1889547 0.3003893 -1.1576248 0.6907849 -0.35293272 4.1292706 4.3759313 3.2765088 3.1948352 -3.124143 -0.11091658 -5.796965 3.880591 1.499007 1.1964297 2.823849 5.3113627 -3.6145418 3.6055481 -5.791542 -1.474699 0.22962281 -0.5013817 -0.707049 2.9115677 3.893004 6.4030724 7.5646214 2.948781 -3.5072494 -0.6873832 2.3340409 -9.817087 4.3889666 6.2688046 0.67941403 3.667551 7.647829 -4.8163524 -2.6463542 2.4930022 3.6534033 -1.9393063 3.6656866 1.7071062 8.223684 0.19723824 -4.3596864 1.0045208 0.19537649 3.2874575 6.2654324 -8.846919 -3.3961928 6.897808 -5.561316 0.50989777 1.8285362 -0.3376674 -4.770857 1.6387625 -3.2398098 2.0800924 3.4349797 5.7625065 9.251955 -0.4627183 -6.266761 2.6016626 -3.488363 -4.6869664 5.3002496 1.0499278 2.4596272 6.503878 -3.0077808 4.218683 2.6832926 6.10731 -1.342129 0.6926849 -1.8599553 -0.48078644 8.206376 2.506942 -7.8031836 -8.346082 0.73741543 1.029211 -2.689083 0.7424099 4.754523 2.5570939 -1.5750124 0.106868885 3.4055781 5.106145 1.0838282 8.2500925 -1.7646616 -0.21311127 -0.36386567 1.4445477 0.6966177 4.3899803 3.7459462 1.5666176 -4.568637 -0.912199 2.3226445 1.8336402 1.0500481 -4.469959 0.47536558 0.4570278 0.24186254 0.19918317 -3.2868168 0.044002503 4.276207 -6.7779417 0.3400706 -2.1399384 -3.677406 -1.406136 5.0620894 -2.9903805 -2.805493 4.386248 -3.470614 3.1271794 -10.997637 2.1015866 -3.4040632 -0.6508827 -4.5431304 4.578532 -0.49694404 0.68217164 -3.1632936 -2.487731 0.45488787 0.32633334 6.7556095 -0.7232083 -2.539457 0.40230197 -1.6362708 -2.1068895 2.6697605 -1.5252918 1.503509 2.8386886 1.5834893 -1.1793265 -2.911693 5.624672 3.658432 -1.0472549 -0.4509979 2.0458298 1.3003407 -2.5951152 4.040377 -4.8793416 -4.4072495 -2.5449495 0.9480441 -3.4837036 -1.2807285 -3.609754 3.040929 0.29451308 1.200577 -4.6574 5.4004693 -1.0287195 -3.7106507 -3.3737597 0.2834404 1.3623377 -0.5873247 6.70204 -2.1487584 -2.0791442 5.406194 -3.2608514 -4.482575 -0.78018796 -2.7725177 -1.4596765 5.700477 2.6776989 1.2183043 -0.7936883 4.4297338 4.84729 4.620258 1.5945771 3.424967 0.13707477 1.9148031 -3.5743833 3.619278 -0.16447616 2.3886504 2.999228	Tetradecanal is a long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. It has a role as a bacterial metabolite and a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of a tetradecane.
656129	-1.3654625 2.6099882 -1.096839 -1.8124373 1.226897 -3.7830708 -4.1184373 2.2316687 -1.0885491 1.2238768 1.8375497 -3.43573 -0.15249318 2.175584 0.2537544 -0.64106584 0.4671187 0.949839 -3.6498017 2.344248 -2.8457398 0.19290395 -2.5618308 -2.5139458 -0.57797664 0.7435895 -0.8401566 2.590464 -1.561223 -3.6074755 0.025472134 -0.38101798 1.1977808 1.2207543 0.20640121 1.4278134 2.303131 1.8079933 0.478974 0.7769867 -2.250702 0.28397235 1.6693497 0.5902679 -3.2480178 -0.19071561 2.029328 -1.3964899 -0.41192457 -0.041800987 2.500219 0.65306294 2.2705612 1.919833 0.06502697 0.028704282 -0.3451384 -1.3967657 -1.3930582 -1.0140634 0.39997566 -2.926908 1.7981998 2.0328045 -1.6984755 0.12946594 -0.1484597 -1.1429379 0.9628971 0.9858818 0.5416488 0.92464983 -1.3034093 0.14045173 -1.861326 0.5208567 -1.8289387 1.3683736 1.6174291 2.0897954 0.22548306 -1.1247289 1.523813 1.3338838 -0.6654329 -0.9597556 1.3290834 1.8445866 2.8147962 -1.793319 -1.9040809 -1.8355695 1.3380642 0.6400732 -0.8680639 0.7601855 -1.5815343 -0.18677077 -1.5525767 -0.42293072 -1.1443582 -0.26133105 -2.4383984 -1.7753165 -0.25586274 -0.31577638 -0.19143616 -0.7547074 -0.6776337 3.3167522 -0.286591 -2.4479623 -2.2109563 -1.5635145 1.8701944 -1.2832605 1.622855 2.2040493 1.5633262 2.0935175 1.2526642 -0.9273945 -2.7477984 0.250667 1.6519632 -1.6608778 3.743124 2.7903774 1.3566943 1.2084745 1.1672957 0.9215208 -3.1240683 1.3860135 3.9316869 1.0603331 0.22856177 -0.5616822 4.419685 1.7660722 0.8206771 0.8141246 1.7675067 1.3042717 3.9985378 -4.7396145 -1.313835 3.2183025 -2.8942213 1.0852089 3.410798 -1.1937424 -3.7709692 -0.078334846 0.001901105 0.5699152 2.7706532 1.8562688 3.1079469 -1.8934144 -1.890074 -0.48166764 -3.7338881 -2.1057062 -0.45590317 -3.7854214 6.867606 1.5058695 -0.9893186 0.48164043 -0.2051425 -2.354597 3.9508405 -0.53615344 1.6190592 -1.6907169 2.2511559 0.023116989 -1.4417304 -0.11400213 2.263863 -0.92642 -1.8147655 -0.50194025 3.9952219 0.23382476 -2.4004314 0.45406634 -1.1714602 -0.42120913 6.3891263 -0.49179518 0.23062992 -1.4564556 -1.0466777 -0.002076745 0.528028 -0.6406902 0.52996063 -1.399454 0.120146304 -2.111055 0.24492463 1.4471805 -0.6334358 1.3966957 1.9476877 -0.97647756 3.143761 1.808604 1.4681565 1.6097783 1.7027726 1.9872575 2.0523689 0.6713058 -1.5896791 -0.08181721 0.08655891 -0.6339169 1.1590358 -3.9606378 -3.428132 -0.23613402 -3.2411735 0.49771288 0.07610171 -0.08059198 -0.14784482 -1.3036276 0.09715232 1.8681097 -0.45574683 -0.019707978 -0.40395093 0.7435279 0.7533502 1.3593132 -1.0388026 0.021269508 1.0461258 -2.0874429 -3.4263403 0.27044475 1.1498765 -1.6902874 1.6760615 -0.07986258 -3.410633 -0.8662087 4.0110135 2.1575773 1.7558804 -0.79342985 -1.212919 0.35708016 1.3560984 -2.3776643 -1.8234202 -1.9818943 0.32472324 -0.64361817 -0.8597324 1.0424651 -1.5305414 -0.667179 -0.43342015 -0.5346036 0.5105915 0.6833201 -0.7794737 0.68305075 2.2063942 2.2397182 4.8901095 -0.9200218 0.16876227 -0.80730957 -3.1845608 0.11773336 -0.9471526 -1.6273191 -0.1907107 0.92358553 1.5484867 -1.3683093 0.71314114 -2.0445452 0.28236488 -0.74292594 3.2488983 0.05837585 2.4723587 -2.5286257 0.28376746 -2.0166965 -0.3104224 0.24374434 1.8353596 0.9335083	Imidazol-1-ylacetic acid is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an imidazol-1-yl group. It has a role as a metabolite. It derives from an acetic acid.
70680356	2.6813889 7.267784 2.830476 -13.295768 1.1952629 -9.124319 -4.5534453 7.842963 -9.185184 4.8402853 9.199751 -13.403681 0.90939593 -3.6580906 -2.2385252 -5.7720356 -2.3398626 6.4525433 -15.306331 0.15859511 -9.955243 -6.6279907 -1.2657018 -19.234966 -4.642227 11.089054 2.718464 13.225919 -8.627429 -8.453946 3.181654 -8.579878 -2.7315824 9.522876 12.265899 9.808795 -7.6887145 18.908182 -4.9797125 10.743563 -2.4112365 -14.284277 -1.3435225 -3.1907837 -15.696183 -0.71893704 -3.5975044 5.9103794 -1.4573932 11.618531 10.674816 6.029524 9.21102 7.9739485 7.144286 -10.248545 3.5031815 -0.084616676 0.6737176 -6.572504 -2.9841647 -16.954489 4.459633 18.953531 7.3948054 1.3216186 1.4069815 -0.790888 3.6130068 -4.2851753 -0.58739245 -0.40803003 -8.3413 7.183867 -4.5381937 0.728305 -3.3788962 8.82646 2.3967109 3.8129282 -11.417826 -1.6779988 0.56910646 11.752201 4.090935 -2.1466508 4.9040747 4.166339 19.702118 -8.510733 3.0949774 8.070703 7.297199 -1.9690228 1.2883282 0.74242914 0.5005933 1.9314386 5.1902146 11.500404 8.221241 6.503398 -7.6942754 -1.753904 -10.708923 6.411858 -0.22908102 4.5475416 5.021765 12.997857 -8.764176 5.4914293 -13.14916 -3.2747822 2.0301409 -2.6533875 -4.137031 7.6419873 8.614579 15.754258 16.963675 6.8863325 -9.463043 0.9941729 6.3698416 -22.235298 11.989567 17.980186 0.1850585 8.594156 18.320677 -9.459244 -6.801198 6.5670156 10.072397 -5.8269277 5.2940407 3.6139796 21.676743 -1.3547767 -10.219929 1.3872614 2.206074 8.933398 16.644709 -24.025215 -7.8236427 15.777759 -13.339168 0.9985924 3.8336606 -1.796699 -11.730901 6.291964 -7.1952176 3.2075682 7.3052354 15.463123 21.753096 -2.083033 -14.461008 3.8589022 -7.879015 -12.296458 11.0116625 2.1077082 9.687375 12.714933 -6.7480936 10.036068 3.9516366 15.002485 -2.4853182 0.93835694 -5.067598 -2.3200133 21.002853 10.356167 -20.287552 -21.909845 2.1275332 2.214645 -7.922091 3.616147 11.445966 7.5294843 -3.103144 1.134484 8.348461 15.179025 5.0514665 19.203121 -4.5761976 -2.9129753 0.08998871 2.065666 2.3676212 10.481741 8.489657 2.0643337 -7.6918793 -0.9606294 5.3621006 5.931586 2.982585 -11.376587 1.3925896 -0.29005164 1.7248958 0.3304318 -4.537385 -1.8622627 6.5263104 -13.226066 -0.44479835 -0.029027715 -9.864066 -2.4817357 12.232237 -5.6233416 -5.004502 8.798578 -6.992795 7.0453906 -26.630083 3.6235933 -8.181812 1.604594 -10.953315 12.959986 0.3697337 2.8095052 -9.006706 -6.98558 3.3084533 -1.2098767 15.141232 0.70970106 -7.6290827 0.32298708 -2.5278935 -4.2459784 5.9019775 -4.6723313 7.096136 6.4237885 1.489826 -4.5891013 -7.1166945 11.795068 9.950347 -0.3557855 -1.2545362 4.742272 2.4139333 -6.7885017 10.078165 -9.288802 -10.209195 -4.9742255 3.2449243 -8.62944 -1.9005061 -5.1883345 8.391689 1.0689529 3.2353191 -7.7137938 12.168307 -5.788298 -7.107783 -6.856938 -0.07932682 3.3882964 3.201632 16.750113 -4.7283926 -3.9803758 10.396666 -6.3999057 -9.375586 0.94904053 -4.0071073 -0.9488175 15.098444 6.342889 0.2778481 -0.17707807 11.100069 9.081162 13.210101 3.779539 10.184984 -3.149868 3.4470034 -12.055429 6.262096 -0.017625019 6.1410637 6.819458	N-heptadecanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d34:1). It derives from a 15-methylhexadecasphing-4-enine.
136227914	5.9831686 21.290909 -3.3701649 1.219184 5.6744447 -22.527203 -6.5254574 14.882291 13.63208 7.1656528 10.453653 -18.11004 -3.4205031 23.026148 4.0436344 -2.6245995 6.8063726 0.08132686 -35.420227 14.666638 -13.666536 -13.88106 -21.088388 -7.3544717 -15.467009 0.8316445 -4.7810125 13.691618 0.11061989 -12.2284155 2.6818004 3.640338 6.96344 11.173338 21.606579 1.8338767 1.6968446 11.448649 2.1751828 -10.2849045 -7.446038 5.3670964 -3.6236324 -5.939663 -12.991846 0.2628249 5.424227 1.6265097 2.3834307 5.3753333 14.531568 -8.231891 7.0431576 10.691029 11.03266 -7.0564523 -2.2692037 -5.983376 -12.728233 -8.878287 2.116547 -3.0987625 7.8756647 13.10384 -9.008541 -1.1140642 1.0039871 8.193848 3.4997444 1.7377119 0.87210155 3.1296322 -17.620567 2.748551 -0.9063759 2.0001862 -15.367153 16.215166 8.4883175 8.473633 -5.7929096 -12.051339 4.47802 9.971212 -5.371272 -1.3847554 15.383546 4.480379 12.688313 -13.828605 -4.9713435 -3.969111 4.2480946 -1.0215077 -8.570418 1.7808771 10.16186 -5.2925515 1.4826949 -2.238953 3.804297 1.142817 -18.069683 -0.9497573 10.194542 -2.2364933 8.378332 -2.4468904 1.9161961 16.550821 -12.518383 -2.6781359 -3.2471988 -4.509828 21.13632 -6.146451 0.65164834 -0.026807368 17.646542 11.377385 15.390281 -2.3392982 -31.278593 -2.3147583 14.550727 -15.542033 28.67194 9.073193 -3.6231549 16.148146 8.052974 3.0798206 -21.449738 17.786081 31.869377 2.477613 13.053424 -0.13341865 18.10086 20.674316 4.1079016 -6.0980463 4.3651557 13.584397 23.018213 -5.4724345 -8.364208 26.158905 -20.611824 2.6523051 16.598322 3.8633363 -30.286438 -2.2698636 -6.2405148 5.342678 23.982794 15.581193 14.193498 -12.030636 -8.453628 -3.5882363 -27.822672 -5.2045484 3.4947786 -15.858247 33.131813 9.925663 -8.7341585 -5.70442 4.5825176 -1.4969604 16.486183 -10.964941 4.2508526 -3.908204 14.169783 2.516794 9.612803 9.11107 -3.8853278 -0.42601895 -0.8033902 -6.2606025 16.941774 -6.1042213 0.013717823 -5.39398 2.458112 -9.29134 19.031893 3.9290228 -0.013729721 -4.323004 -7.6874676 9.369717 -2.2553797 -9.205948 -5.3782067 -1.0261543 0.95317316 -10.410231 11.3081665 12.416831 9.571506 7.321577 3.1761296 -11.469158 10.621017 10.91915 7.021821 8.795288 -1.6235327 12.971059 2.2242217 13.48003 5.4737425 9.152335 0.9637642 -5.4687634 -4.254044 -26.787445 -7.192957 3.17287 -12.751844 -14.898236 -5.507927 -10.840557 7.0026355 -8.380204 -2.261603 9.544922 -0.18813759 1.3732644 -4.1389127 3.045348 15.534926 -1.4143759 0.837382 -5.7518353 3.1526048 -12.846855 -8.356894 -0.6234486 6.779684 -3.4550729 3.9209442 -6.848454 -0.045206554 -3.3863401 10.894238 6.920624 5.8689775 2.2786949 0.36256382 12.736299 -1.2514803 -23.75074 -5.565428 -4.358074 -6.8860235 -5.467343 -6.702785 6.446542 -0.771085 -5.090457 4.2572956 1.2228875 1.6939127 0.6216136 2.777455 9.621763 8.194561 -7.0332074 21.143635 3.983181 6.869916 -12.185288 -1.1807559 1.0411985 5.528746 -12.967784 -3.9860759 1.4670408 4.945406 -16.12861 -3.0357192 -7.508459 4.523036 -8.612297 1.5593925 -7.571827 17.165087 -6.712132 1.0491866 -11.159874 -5.096509 3.4575794 -0.829582 5.3532033	Cis-diammine[d(pGpG)]platinum is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with one molecule of d(pGpG), coordinated to platinum through the N(7) atoms of both guanine moieties. It contains a 5'-d(pGpG)-3'.
10208	-1.5653439 3.643587 -3.6045325 -3.1001096 -0.93319696 -4.9009023 -3.8137918 2.4910254 -0.11450155 0.20849556 5.7795835 -6.914371 1.639411 9.609915 4.4996815 -0.9909674 4.3492913 2.3145688 -8.893479 2.6712964 -1.8865367 -4.687171 1.9047924 -4.220242 2.2710865 -1.3587375 -0.6817939 7.168587 -2.5916908 -3.8247528 -1.1459043 0.13969117 2.7590356 3.7436895 0.2162825 4.521683 0.20459193 1.1570095 0.74212795 -2.095632 -0.23001517 0.8703852 0.68813413 -7.4068217 0.6842426 -2.2406213 7.529129 -3.647764 1.6956468 4.8320055 5.5560055 -0.44821468 2.1960247 4.341398 -2.6615963 1.5344772 -5.348154 -4.795942 -2.3359644 -0.6516675 -2.8083425 -0.17019787 -2.4958618 0.59031546 -2.708303 -0.19806692 0.95832443 3.9668517 -3.39081 5.9023557 3.7173967 -0.036697417 -0.47863287 -1.0293493 -1.8106447 -4.4395604 -5.6792545 8.312327 9.025146 9.208156 1.2981719 -3.3693304 0.8707869 0.6856101 -0.8005989 -0.4758473 0.27177015 -4.0367236 7.757615 -3.7079175 -1.7495425 -4.7727747 -1.3063536 0.59170717 1.121534 2.7714953 2.0213723 1.0594567 -5.008765 0.8859031 -1.7807112 -6.9840565 -6.9184175 -1.2843176 5.7361197 -0.0943363 -0.8603467 -3.5943093 1.2038939 -1.2973654 -3.4435427 -3.4348676 -2.2394297 -1.3929018 5.989177 -2.6962152 2.1921017 -1.8894746 1.7015278 5.9705677 3.6828194 -0.509913 -5.3224463 -2.1247764 7.436388 -4.8739753 5.128094 3.2677212 -1.9857197 1.7839496 3.713627 0.70016825 -7.492368 -1.6635755 8.803826 5.197492 -1.2117041 -2.8502746 2.7017918 8.427548 -4.086112 -1.5451244 -3.8925 3.0356288 7.819473 -5.282673 -3.185681 -0.079383746 -6.15585 1.2525423 8.432457 -4.128405 -14.306519 3.2728648 -1.5670928 0.44512236 5.0562572 0.748203 -2.872993 -7.2089643 -0.59998673 1.1661124 -3.207331 -1.6667237 6.110895 -3.3874793 8.746005 3.8024604 -1.6934063 -4.6892066 -1.0726869 -0.17167851 4.976293 -2.131918 0.8086728 -2.533381 3.5138125 0.35950184 -2.322826 4.166629 4.8119826 -1.3000746 -6.6400595 -3.6835604 1.6495858 -1.9586862 -6.728411 5.4728575 -1.1342536 0.274886 3.0194914 0.6890196 0.941757 -0.78874207 -7.0747633 -2.5095267 3.2536154 -2.9595804 -1.3568647 -0.77948797 1.2993702 -8.898207 1.6832801 2.5820541 -0.7094335 1.8682971 -0.70335424 -3.9871144 5.2887325 1.023842 0.1456419 9.034221 0.9753756 1.8441249 3.361261 -0.09450278 -0.48675638 4.363846 -0.16573852 -2.9369967 1.6657772 -7.5000753 -4.047241 -1.1850878 -5.8438897 -1.601517 6.772597 -3.82685 2.3773592 -6.195193 4.4536357 9.101744 3.6455598 -3.3934445 -2.7066038 -0.355448 -2.436449 0.20572144 2.4649377 -3.061829 -0.9897454 -6.5556173 -6.0491543 0.29322004 0.31229004 -3.9874423 3.8419173 -0.51929355 -2.3539157 0.16868447 2.1493726 6.0610795 3.3788617 -0.7611605 -2.38732 -0.8231793 2.7784207 -4.0340114 1.657618 -5.754048 0.49699628 -5.739615 -6.356591 3.5910254 -5.513362 0.65079975 1.5461825 1.0971669 0.047257513 3.9692671 2.7465377 -1.649234 0.3139724 9.635352 7.930583 -2.3777275 4.3976154 4.453228 2.0618436 -2.010766 -9.323419 -7.0038323 -4.647616 6.533472 5.679545 -5.2814355 2.442421 -0.008468986 6.9504824 1.4793065 -0.6345559 1.1871718 6.0364676 -1.9198544 1.6894119 -4.983339 4.0707765 -0.4639093 1.4061196 5.5872183	Chrysophanol is a trihydroxyanthraquinone that is chrysazin with a methyl substituent at C-3. It has been isolated from Aloe vera and exhibits antiviral and anti-inflammatory activity. It has a role as an antiviral agent, an anti-inflammatory agent and a plant metabolite. It derives from a chrysazin.
135779804	0.5846216 4.301874 -2.1752086 -2.7087207 0.9569106 -1.0778301 -3.5487187 2.4166796 -2.2849033 2.0520735 5.224839 -2.7462273 2.7240245 -0.085273415 2.1082022 -1.7317214 -0.97689724 -1.1298062 -6.139515 3.8921306 -4.872877 -3.4401658 -2.3709579 -3.7387621 -4.026887 0.50664747 0.23950472 2.2277958 -1.5800886 -5.674934 -1.3303226 -1.0300251 2.4936087 4.7856727 1.4427003 3.8611405 0.54541457 3.4721227 2.0151412 1.1385069 -3.5260808 -1.4669709 -0.5306377 0.13084072 -1.9836632 0.065123886 5.495803 -4.2462215 -2.5661607 0.25903 4.4775805 -0.76631534 3.6919703 3.0292423 2.7986856 0.45036215 0.9718443 -0.4561252 -3.3855078 -1.6261779 1.8988625 -0.29870737 2.8489482 2.1790347 -1.7072612 2.6282175 1.9374069 1.5037047 -1.1561558 0.77166855 0.012769774 2.0243397 -3.23253 -0.80545115 -2.9765618 -1.02508 -3.1797142 1.1282034 4.965976 3.405602 -1.7964969 -4.020067 -1.0109292 3.3741145 0.8561096 -2.2522535 0.03931467 1.0260457 4.7839217 0.5628619 -2.688902 -0.9944992 -0.67627716 2.949449 -0.6700357 1.69854 2.2114916 -2.5781603 -1.2667621 1.4196821 1.8765221 -0.79011476 -2.398381 -1.5519718 0.68972677 -1.429744 0.8639121 -2.349354 0.47543573 3.583362 -4.6193137 -1.1436337 -3.245097 -1.2684762 0.7554165 -1.0924852 -0.09923664 1.0602916 -0.60984856 3.430966 2.9139426 -3.3173788 -3.5910745 -2.3285227 3.8495102 -3.4748356 5.7375627 2.543537 0.5451126 3.0386276 1.9717782 -3.1138794 -5.160828 5.052675 2.055587 -0.5131829 0.32598138 -5.103602 5.4272604 2.1636147 1.0184722 0.16172045 0.3667304 2.7115982 5.4609866 -5.2219415 -2.2448823 6.6672683 -4.6358533 -0.17765674 3.0995517 -0.92890304 -1.9607596 0.28016013 0.078417346 -1.1818688 4.0929255 1.3263448 -0.064648494 -3.1492038 -2.0249166 -0.404461 -6.321265 0.19506924 2.407038 -5.1131325 6.935077 4.3950233 -3.044949 -1.7251419 -0.6902324 -0.1971241 4.527965 -1.8612584 3.2054522 -2.1794548 5.304762 1.6341345 -2.9574003 -1.3652157 2.4482944 -0.4889141 -1.0519074 -1.3848376 2.3973038 1.7048324 -4.040364 2.8123968 -0.67017907 -0.18818611 7.4445453 2.9913015 -0.5445764 -1.4324256 -3.644102 -1.5349852 1.2715006 -1.7030693 0.44337487 -1.6461287 -0.08165608 -5.0420494 3.735159 3.448901 -1.148719 0.08110683 0.5420531 -0.9595172 2.837031 2.842018 -2.1202066 4.6684146 3.2836733 2.8181875 3.7383208 1.5229398 -2.3425798 2.229552 -1.5023092 1.7971568 3.2768278 -4.7483993 -2.4754267 -1.749867 -3.5578327 -0.49356878 5.808057 -4.725322 0.7977864 -2.279171 -0.9485775 4.4496646 0.12288235 -0.96004885 1.3742696 1.8101265 -2.5966854 1.7390935 1.4816105 2.2727757 3.715805 -4.787892 -1.5925076 0.69211733 0.21018332 -0.7190763 4.9923167 -0.12526155 -3.3848708 1.9309871 1.5929548 3.8486276 5.739161 -0.7972555 -4.6122594 -0.5054343 3.4660568 -3.6593611 1.1911405 -5.10145 1.5395175 -1.3929558 -2.5620468 1.0378261 -2.3445857 -1.5162144 -0.4886635 2.7300708 3.5467718 2.6145444 -0.54468083 0.71931577 4.048679 5.0234118 6.178403 -6.554189 3.0951147 2.3080742 -0.031856664 -0.37781775 -3.8142154 -2.839037 -2.4326959 3.0259953 4.7457905 -1.4825666 1.2228665 0.77627885 0.057116278 -1.6161121 5.734999 0.29782015 1.5525562 -2.957572 3.5370367 -2.0987988 0.25718302 3.4760385 1.0407423 0.123139635	Clothianidin is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, an environmental contaminant and a xenobiotic. It is a 2-nitroguanidine derivative, a member of 1,3-thiazoles and an organochlorine compound. It derives from a 2-nitroguanidine and a 2-chlorothiazole.
10321991	-0.91085553 5.92459 -3.898171 -4.8219485 1.8981633 -8.522667 -7.1584096 3.8772287 -4.919829 3.8549504 8.243599 -8.381948 -0.04208371 5.783194 3.6951432 -3.352439 2.3458993 0.97739935 -9.139366 6.619262 -7.3272176 -3.3248796 -2.6055877 -6.754666 -1.8336008 -0.08977392 -0.558306 7.9206405 -6.066259 -6.649994 0.2206738 1.15815 2.4976046 7.414744 0.5270541 4.2942514 1.5404438 2.9328635 -1.5249928 0.62241 -4.1682177 4.099628 5.732412 -0.52565104 -4.955535 -2.6820426 8.6207285 -5.7038836 -2.2010038 2.3515356 6.8158007 1.4181185 5.58712 2.7322302 -2.6333542 3.6111064 -3.353441 -0.70056283 -6.6825404 -1.720253 2.7921154 -1.7810838 0.33563355 4.3200502 -6.6094193 1.6762042 0.6828484 1.6022105 -2.0137806 2.2588198 -0.5320914 3.3406515 -5.612327 -0.49375856 -3.521791 -3.1961846 -6.986391 6.7367983 8.547105 9.628718 1.3708135 -4.814237 -0.30109802 4.123274 -0.40796167 -3.6795545 0.13512063 -0.68557936 11.367254 -2.2877815 -3.4938889 -7.4572 -4.340629 4.687635 -1.0614501 3.7653518 1.4097667 -0.9428767 -7.453147 0.8859754 -2.6162827 -6.173994 -7.657821 -2.133884 5.0782743 1.609998 -3.178765 -7.850359 -1.2550012 6.589551 -6.769922 -3.4529696 -3.8169587 -4.0182233 7.285861 -5.4228997 4.9337745 3.7214277 0.9374673 8.62859 2.4875185 -2.8556464 -5.82213 -2.198942 10.921283 -8.329948 12.058754 5.1234274 1.5551192 4.359047 5.3883023 1.0204159 -8.89416 5.242504 8.461474 2.3750498 0.6258383 -5.493741 4.0668283 5.8720894 -3.0056605 0.17186853 1.9857308 3.2338214 11.966326 -7.840261 -5.5586457 6.5441165 -7.280002 0.8340764 8.741028 -5.890029 -6.5336275 -0.32989812 -0.76638496 -2.7048693 4.737685 0.22002564 4.1913958 -8.012832 -2.1860027 -1.6058148 -10.249823 -0.37935916 1.9129053 -5.7610464 14.951614 5.435167 -5.3264813 -6.388392 0.27293152 -1.1782658 8.6234455 -0.43151206 2.4068677 -5.105473 4.4618764 3.963033 -7.7610264 -0.48016557 5.434618 2.0713608 -6.212084 -1.1675886 6.038747 1.0990962 -6.385288 3.9294887 -2.2744255 0.47273952 14.751451 -0.8311229 2.774645 -3.2371824 -3.9412813 -4.006886 4.339609 -0.37444842 -0.43613708 -1.6637774 1.9082621 -11.451648 4.023399 6.353596 0.6387709 4.538519 2.4555478 0.9497212 7.5754247 7.0495815 -0.79213214 6.204234 2.2877965 4.752835 7.3958154 3.9015927 -3.3858554 0.7276186 -3.478199 -2.2105536 5.6239405 -11.465707 -10.027386 -5.2913504 -6.5073214 -2.0811207 6.138837 -1.5869762 1.3326819 0.03399925 -0.22881153 9.959342 -0.0033426285 -3.3790767 -1.1275213 3.801946 -1.7727077 1.3720794 -0.5689456 -1.6243947 1.3739527 -5.9446745 -5.587889 0.76733506 -3.6193063 -3.4950395 6.6685143 1.2315338 -6.8946223 1.2307155 3.2139475 7.0649495 5.3201857 -1.0003403 -7.6715937 2.7811754 5.6675262 -6.0726 1.4122862 -6.4582214 -3.035203 -3.0946143 -5.793825 4.495708 -6.086275 -4.5291967 -2.134431 4.224391 3.9947655 5.1408997 1.7911108 -1.856389 2.2679658 11.096168 13.844885 -6.780454 2.460629 3.8733742 -2.3774347 -1.7089528 -9.503809 -8.280067 -5.2329273 7.7041597 5.7715282 -5.249844 4.24164 -0.49375403 5.556462 -0.7798912 8.632942 -2.355938 10.522228 -1.9119877 -0.45839384 -8.23102 -0.15158409 1.1701597 4.3344526 4.2542763	Prinomastat hydrochloride is a hydrochloride resulting from the formal reaction of equimolar amounts of prinomastat and hydrogen chloride. A selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as a matrix metalloproteinase inhibitor, an antineoplastic agent and an EC 3.4.24.35 (gelatinase B) inhibitor. It contains a prinomastat(1+).
139291710	3.735602 8.333161 2.7472415 -6.8793607 -2.8424363 -8.305599 -5.351252 1.6695328 -8.287104 7.922614 11.849255 -7.104251 4.3647127 4.1825743 2.6494148 -4.427134 5.7560754 6.1596007 -13.589299 4.896078 -2.6444151 -3.0863526 -1.0964335 -10.492669 -6.5818796 5.820993 3.9178028 14.58077 -6.138974 -6.1365347 -1.0129914 -5.2510357 -3.8633442 5.758878 13.842902 7.918127 -1.9410832 9.464515 -0.2829891 5.421372 1.575885 -7.728021 -1.1172395 -1.3261502 -8.321301 2.0466514 -0.9053443 1.8955135 -2.6101372 4.265329 7.5786486 4.966772 6.392896 5.286398 2.3088593 -5.1959777 -2.057656 0.97770983 1.1257777 -5.7096696 -0.5313984 -8.938271 -2.0138547 11.347932 2.7934215 -1.0600071 2.1932402 0.63221955 6.2334895 -9.509325 5.151184 -0.039123975 -5.9163747 3.3569062 -1.6549405 1.9107193 -6.878345 10.320975 3.2130566 4.4331455 -5.3553286 -0.78598964 1.1688972 10.056225 2.8794405 -1.048846 -2.331618 -0.19824003 11.610877 -6.9696136 2.7756355 3.4610188 8.984873 -1.7683622 -1.780654 -0.028008074 -0.093444265 0.5490329 1.802107 3.2265463 4.711947 0.8867409 -6.926875 -2.949206 -6.9024997 6.5136886 -1.2979963 -0.16653404 5.6676526 8.531033 -6.73574 0.37610644 -12.231225 -4.7875714 -0.44441512 1.7612885 -7.4633913 6.1812015 5.528738 10.044205 14.556405 1.0186718 1.8380992 1.7548757 8.930045 -20.34098 10.071 12.313827 -5.1975107 9.973415 10.350277 -7.1344094 -4.706875 3.521525 8.602986 -5.405683 2.5244122 1.8439589 13.436846 4.6391487 -5.472619 1.1392099 3.548162 5.129918 10.524897 -15.7376995 -5.2419705 9.673093 -8.4120245 -0.5936044 0.12413439 -1.7188418 -9.875708 3.3821726 -1.6311837 2.8323805 0.61416656 10.354002 16.305643 -2.706758 -12.672743 6.4851084 -1.1497775 -6.3071795 8.847413 0.95408744 5.013354 11.449694 -4.588892 6.393662 1.4111396 9.784464 -1.9369179 3.3371017 -2.1451688 2.2288558 14.598682 4.9554634 -8.126531 -6.8984404 2.0910237 1.8471588 -7.307644 -0.6151834 6.5972404 3.4261737 -5.5440116 -1.2511822 4.8802357 7.1358004 3.3981519 12.390597 2.0768852 -3.4455876 2.9716885 6.801122 8.047621 3.9308057 6.8607945 2.4944787 -1.0067459 2.2366595 3.7782679 0.985208 5.2922606 -5.2107105 0.8088089 -4.502624 3.7829318 -1.9816933 -2.980949 2.6095498 5.7707443 -10.61055 3.1339061 -3.8163834 -0.8864482 -5.1641326 7.9339647 -4.047558 -2.528673 9.15862 -4.952981 5.2423596 -16.22899 3.7646506 -7.8286195 1.1536182 -4.2958126 6.1591563 5.9928675 2.910113 -1.136693 -5.406753 3.0072773 -1.2147844 9.429472 -4.0103297 -8.608691 -7.627032 -3.0175014 -1.9046085 1.415585 -4.7419043 0.26913884 5.9444523 -2.508434 -1.3793292 -4.462109 10.562936 8.568074 1.6003892 -0.57820976 1.4914343 4.4990344 -5.280889 9.346961 -3.4981728 -9.15337 -4.5316396 3.8152924 -7.414769 -2.7784164 -3.2292638 4.0527534 2.3668041 8.488984 -2.956416 8.374842 -3.5958483 -6.3461704 -2.2803848 0.81505114 2.9662468 0.8676182 13.749766 -0.75841737 0.69021416 7.4104466 -5.4483633 -9.169607 5.954687 -6.0100007 1.1301092 9.243365 6.158965 1.2613721 -3.4158356 9.126808 7.0320215 5.8905625 2.3919387 5.9122143 -1.5057889 3.197424 -1.9166955 2.3013036 1.8284868 3.7895021 3.6949484	Methyl 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate is a hydroperoxy fatty ester that is the methyl ester of 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a polyunsaturated fatty ester, a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
3084276	0.7476792 2.4270067 1.1167917 -5.0966806 0.9786673 -3.4317257 -0.89586246 4.26138 -3.3327472 2.543541 2.3926115 -6.1847467 -0.21853036 -2.177672 -1.3139062 -3.291856 -0.7536509 3.2244167 -6.0690093 0.19374639 -3.6977336 -2.9875154 -0.695336 -9.569495 -1.3664134 5.643901 0.6457537 5.501146 -4.0414095 -3.9179506 0.23362017 -3.243377 0.36564028 4.500902 4.319256 4.2453055 -4.010087 10.42472 -1.5579363 5.5400667 -2.608597 -5.6074376 0.06780495 -0.9450662 -7.3233933 0.35956678 -1.811785 2.7677388 -0.5122345 5.1636195 3.9789867 2.5038483 3.8278568 4.2333775 2.8451548 -4.663593 1.0322634 -0.82552564 1.0279665 -2.4445765 -1.3530848 -7.28033 1.1632084 8.061975 3.3067906 -0.06351429 -0.5125447 -0.6261921 1.8910934 -1.6477857 0.3860814 -0.70020545 -2.6347017 4.0365844 -1.5883783 -0.9912045 -0.47496834 4.2222605 0.63329864 0.58696556 -4.499152 -2.528465 -0.119778365 4.1795683 1.836647 -0.1441814 1.7083938 2.7147133 7.731087 -3.7902262 1.1773958 4.675971 4.043019 -0.40856454 0.7535586 -1.245348 0.71485925 -0.48223835 2.6801765 5.0504518 3.470074 3.1050045 -4.2005825 -0.9393941 -5.916076 3.7719018 0.88186574 1.9985845 2.972366 5.8255577 -3.1649942 4.4118786 -5.1529994 -1.641433 1.0572779 -1.5962007 -0.27799028 2.842209 3.0074902 7.316019 7.3180513 3.2565262 -5.9646907 -0.50612766 1.8665621 -8.807391 4.6441674 6.6743875 0.21480778 3.4650366 7.404032 -4.874133 -2.8399649 2.4809122 4.9017935 -1.2234766 3.4310458 2.0152059 10.72867 -0.3833863 -5.488367 1.4129713 0.7630553 4.0193353 8.083383 -10.523637 -4.8690386 7.8822403 -5.7886662 1.8692697 3.2393084 -0.74781245 -4.7991138 2.0531378 -3.8254626 3.3284745 5.439578 7.4261017 10.672404 -0.15870634 -7.727005 1.2031004 -4.195593 -5.0562863 4.839369 0.4347516 5.4074554 6.5213923 -3.146686 5.1551785 2.9642675 5.21389 -0.023702532 0.3058404 -1.8863238 -0.6552051 9.748167 4.019699 -8.756379 -8.764552 0.98117113 -0.28322047 -4.1122055 1.3838881 5.1452947 3.40098 -1.4490939 0.38295996 3.393691 6.0308447 3.067594 8.536347 -2.022883 0.10716912 -1.2557644 1.8939958 1.1757939 5.1176186 3.9599862 0.71098137 -5.812344 -0.7706546 2.8051379 3.9596841 0.8314821 -6.0663056 0.8018968 0.3519495 0.24025244 0.8480369 -2.1802254 0.17535388 3.218367 -7.0124054 1.3554975 -1.6788 -6.2530775 -1.2084541 6.648782 -2.825041 -2.5651526 4.189203 -4.219761 4.3488536 -12.243714 1.0442882 -3.3028708 1.7008622 -4.450804 4.899517 -0.35059878 1.0439655 -4.543134 -2.5686088 -0.38611135 0.48438153 7.787715 0.9276794 -3.2614756 1.1513541 -0.67664933 -2.806032 1.3201834 -1.4013463 2.761426 1.6207707 2.0630016 -1.898112 -3.2458394 4.429433 5.1868963 -0.970522 -1.4855188 1.7317318 1.0574735 -2.4005592 4.6260557 -5.9247227 -5.2780633 -3.503169 0.4244513 -5.2134533 -0.21091548 -2.4817815 3.2166667 -0.25108185 1.6628162 -5.0939875 5.1368694 -2.6688313 -4.4144526 -1.7131277 2.0240695 2.3940325 1.1458782 8.113022 -3.322165 -3.6548078 3.6377397 -3.2950299 -4.4027314 -0.79852486 -1.1221516 -3.029378 6.0325465 1.1870056 0.8002261 0.09931268 5.2238884 4.040638 6.0532117 0.796304 4.2266254 0.10775189 2.108346 -5.735343 4.2230973 -0.72047216 4.660887 4.4352946	14-hydroxymyristic acid is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. It derives from a tetradecanoic acid. It is a conjugate acid of a 14-hydroxymyristate.
5459859	4.6975775 6.342974 -3.169129 -1.6709698 -5.671241 -5.306303 -6.3897986 -2.397409 1.7358958 7.902788 8.60566 -6.735137 -1.1297833 12.297556 2.7752974 1.6653361 9.840065 -2.1558309 -9.287642 6.3372116 -6.5504985 -8.658362 -8.952537 0.7458961 -8.401515 1.3553857 -1.6192756 14.276625 -0.2639854 -5.9389167 1.1915109 1.5196412 -1.7389402 5.2763376 9.80097 0.8674562 -1.7994711 4.2983193 -5.266909 0.2278964 -5.436956 2.6111135 10.70994 -2.8400884 0.3057552 -3.1067593 3.0393045 -3.3534505 -3.2278135 3.8911633 5.4490604 -4.948535 3.4692245 -1.3029668 1.5202956 7.9814615 0.5813681 6.2805796 -1.8776774 -0.017265502 5.8665032 -6.532499 -3.6855624 10.194975 -2.9049487 -2.2448115 3.0349226 4.7507806 1.037701 -2.4782507 -4.7828827 1.5355227 -4.7667093 -1.3378056 6.066186 -5.1270123 -0.41537675 9.794387 4.8411956 5.335284 -2.3314238 -2.3437095 -0.59895325 8.028392 1.9466463 -8.152667 4.5067167 -3.9053526 13.896788 -5.7009616 4.3657856 -2.506212 -4.5196533 1.7430019 -3.1144142 7.88084 -2.3784626 1.2323393 -4.6338325 -1.0205479 0.08082388 -10.874062 -8.3308525 0.118788585 6.317284 3.0245354 -6.743669 -7.980857 -6.6473603 7.5244436 -8.768216 1.5985122 4.570807 -0.68523496 7.6469536 -4.1101227 -1.723825 -2.1314592 3.869226 6.496888 1.6013651 3.9317086 -5.0126452 -2.4511635 7.9691453 -9.213733 8.583109 4.6690326 -3.799845 8.835304 3.2186928 2.1362247 -9.682448 0.16648346 7.7740765 3.4529839 5.6600604 3.8990834 7.9968038 6.3932767 -5.8170695 0.5621084 -0.28269628 4.824072 -1.1961235 -4.991048 -6.043982 3.7892506 -2.5318818 -0.31389078 -4.4076724 -3.270292 -7.3754797 2.4272027 3.984315 -1.9105579 4.7862034 3.4479845 4.1107273 -3.5386803 -2.9629462 2.5345514 -7.5682445 -4.0204873 -10.691136 -1.9888549 7.678671 0.33099973 -4.0449767 -2.8001237 -1.1516944 3.5515268 0.88057905 0.27190727 -2.6159694 -3.0156314 -0.5817014 7.367308 -2.1424282 3.5711772 -3.7319348 5.6979146 -9.274487 -0.97927386 5.992575 0.052603174 -3.5432544 2.903025 1.7272689 2.3722823 7.414472 6.0974913 6.0368733 -7.0811377 2.5522332 1.1559681 8.386889 -1.0043576 1.1977278 2.399996 3.7436576 0.15113711 5.7574544 6.529279 6.02031 6.727555 3.6851788 -1.5687066 1.7407644 5.325916 0.45988786 -1.3571954 -4.395708 -5.4316006 3.4251199 1.7100816 1.2819206 -3.6061165 -1.5188277 3.0409522 5.5290136 -6.6331463 -3.0078557 -0.10671887 0.6748687 -7.338766 -0.96034104 0.4791608 0.41002116 4.045986 -0.591811 -0.7475685 5.5450516 -2.6139855 2.7374663 2.8837867 1.9582402 0.5788143 -0.62592375 -9.033903 -5.7860103 -1.8853283 -4.607984 2.824442 -5.671359 -2.6338084 -0.5417404 5.547262 -1.6621423 -4.8065457 2.95991 1.1798674 -1.5158396 3.175668 -1.151863 6.12289 4.8864236 -1.6702552 3.4115562 1.9766341 -6.717348 2.4552903 -5.2893195 1.2187262 -6.3956866 -5.136386 1.7463475 -3.1716726 4.244328 -1.7182906 -0.1615338 -1.1425619 -5.7582664 8.15721 7.7464056 -2.177742 -1.7864748 -0.35672733 -2.8026974 -8.117654 -10.411901 -4.4009857 -0.30369252 3.3041189 0.8991692 -7.0914173 -11.555962 0.37836468 8.565881 4.09071 1.1570613 -1.8668658 11.880609 -0.06485164 -4.0145097 -9.603141 1.506987 -2.9352798 1.1526479 4.775894	17,20-dihydroxypregn-4-en-3-one is a C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions. It is a C21-steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a 20-hydroxy steroid. It derives from a hydride of a pregnane.
131248	-1.0227443 8.235638 2.0839126 -1.4488443 1.2772939 -16.133566 -3.2834456 0.21220273 6.9239125 4.164229 0.3755812 -4.1667066 -6.433956 8.136635 4.786648 -0.5691733 5.1282525 -4.8147 -19.758837 9.299973 -5.4837284 -10.8421135 -7.9001822 -6.178177 -8.375161 1.4363294 0.36377198 7.368744 1.0958214 -5.052044 1.1112937 -1.3181574 3.730723 6.4819813 12.655325 1.5162783 -0.81355035 7.18212 -0.11327392 -0.36737776 -11.113577 3.6238706 1.5965167 0.5634263 -3.4689147 -2.3286636 3.5300705 1.8951735 -2.1677861 15.836875 7.9090924 -2.431306 7.529605 0.26826206 8.920975 0.5426792 -3.1171434 4.732312 -4.205669 -0.27915215 2.1360195 -6.3371496 -0.43271106 6.0173044 -3.4561288 -0.09136212 1.2639797 2.5446906 -0.88515747 -5.852684 -0.48977312 5.0224037 -6.684165 4.628074 1.0363102 -4.489162 -12.297779 11.650732 -0.044159725 3.6882677 -5.5113506 -6.564154 -1.1748326 1.0565883 1.4432979 -2.3122983 7.6665826 -0.019077092 8.563088 -4.2706585 -0.9584156 -4.3481245 0.2698375 1.4694324 -1.5442029 -2.9727252 5.379075 1.2747761 -2.7708263 -3.2484229 5.4100356 -1.518255 -10.494985 -2.2576942 9.6335125 4.2732973 0.34171814 -1.3873874 1.9145488 3.6558704 -5.3634815 1.4796834 1.3151782 -2.7537968 14.082114 -8.533942 -1.9331114 4.117115 8.4010515 5.8931627 7.078548 1.8019211 -10.733798 -3.8605847 7.1176443 -17.714436 10.974904 8.257829 -8.919837 5.477208 1.1806005 2.8386416 -10.251159 10.100926 17.116055 5.3021207 3.7979727 -4.350619 9.212083 10.683488 -5.552151 1.4620435 2.33587 3.4306202 18.65862 -7.571155 -5.8756604 11.665042 -11.225706 2.9808667 11.376624 -0.22567147 -9.616268 2.76514 -1.673129 5.9647703 13.67378 6.8166456 13.922466 -7.063706 -13.675182 0.27808937 -6.555985 -1.9254757 5.0849237 -2.0198817 24.553114 6.138223 -7.0784073 -1.739361 6.175901 6.7131147 8.147583 -2.6026464 -0.101860255 -1.0433774 10.26741 6.906914 -6.0146065 -0.6381297 -4.4522395 1.2654151 -10.464781 -0.45718592 3.5712676 -1.4649156 1.6808139 -5.7078676 0.044575483 -1.6065177 8.030597 2.7835112 1.7881634 2.5700428 -1.0703294 5.072111 2.2080393 1.7586927 1.6028566 0.7846723 -0.08607825 -4.1664057 4.521198 10.767751 4.417936 -0.8673993 -1.5215805 -0.9645687 1.5718863 7.0504484 1.7058144 0.43680376 -5.360713 -2.849917 -2.468575 6.98114 -2.5283294 1.0531188 2.8686283 -6.7894063 0.3569928 -5.7415857 -2.8839622 5.3825564 -5.3083415 -6.423672 -4.1424875 1.0206349 3.3535833 -0.16525276 1.9005364 4.5650125 3.64719 1.5777862 -3.1814091 0.7653243 7.47566 0.6194425 -8.616513 -4.453369 -3.372159 -4.415015 -2.5733612 -0.045519575 7.0971565 0.16053504 1.9019315 -5.0826254 -3.0295124 -1.0237755 2.2605429 4.8045244 -3.113914 3.431746 3.3705702 6.962288 2.087144 -13.167137 -5.187706 0.67084813 -6.7395544 -3.9781919 -0.7550399 0.49332786 -0.774343 -4.913278 3.7889614 2.784713 5.579585 1.9781985 0.6613543 0.6362214 0.83333063 2.8036199 15.2491455 9.172174 1.0025107 -3.258737 4.246521 4.6756706 -1.0674095 -6.5305815 -1.2011209 2.7726102 7.785863 -7.317679 -2.5185156 -4.6578455 9.638585 2.3970723 2.5554554 -3.63019 15.730134 -1.2672021 4.7378073 -11.380307 -0.6071415 -3.6137307 4.7232428 4.8036137	Benzyl beta-primeveroside is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has a role as a Camellia sinensis metabolite. It derives from a benzyl alcohol.
5459796	1.2767678 1.5468394 -0.36412 -4.6874757 -3.4141684 -1.7628442 -2.640203 1.1504027 -2.1472435 4.77417 5.843879 -4.6024184 2.3385022 2.0707016 1.4312794 -5.3166084 4.5227003 -0.52102184 -8.472999 -1.5834141 0.45686245 -5.863063 -2.8740432 -4.549338 -3.568102 0.9104361 1.8091456 10.384856 -2.495376 -6.3226976 0.07005118 -2.4536629 -0.29830295 3.3706481 6.6133637 1.7912997 -2.5465028 5.013476 0.7258856 0.40190527 1.7306387 0.41539264 1.2065907 -5.7656174 -4.1214113 0.051411748 -1.8356216 1.375729 0.4311483 3.960167 4.4393697 -2.8189945 4.6106243 5.656284 2.172008 1.0233533 -1.4049475 -0.9497067 -1.0609453 -3.6008635 3.4341426 -4.728964 0.08029708 9.192211 -2.2136614 0.22129175 3.2400827 0.14112538 5.0563126 -0.91078675 0.5041684 1.5146313 -7.904331 0.59495175 -0.31906664 -1.397573 -4.123991 5.095393 2.4212067 0.77725196 -3.5313625 -1.0459079 -2.4718401 4.932227 2.7751713 -1.3267372 -0.20387128 -2.542532 6.317211 -1.8116001 0.4086607 3.1670628 4.3200507 0.9260534 -0.3505963 1.8554933 3.5331116 0.85484505 1.7058929 -1.5759103 2.3816028 -3.2912688 -4.953004 -2.4109933 -1.9949112 4.723821 0.42873618 -3.60417 1.7876537 4.6874433 -2.2266004 1.6567396 -7.1891894 -1.7385621 1.0642657 -1.4588959 -1.9434997 2.1726408 3.1776972 6.9824023 5.337703 1.0285854 2.478243 1.7290089 3.1308832 -11.308088 7.3174033 4.504658 -0.3253432 6.6858244 4.208438 -1.5546527 -7.3544865 6.326789 6.893677 0.110448666 0.52666724 3.0271418 11.368579 6.405285 -3.8550715 -0.081359446 -2.4655025 3.5968966 4.5484896 -13.202467 -3.3502674 3.5671494 -6.1357193 0.72463596 -3.9347534 0.25715727 -9.418986 4.32333 2.18117 -1.4329721 4.2536955 7.4913025 10.644018 -5.284276 -9.953418 1.8574382 -1.3616365 -6.2375717 2.332787 0.051195696 5.3061795 8.1133585 -7.6089034 1.6406877 3.329102 8.397034 -0.8225755 3.3218265 -4.265575 -1.9245028 6.707662 6.70488 -3.6043272 -4.507906 -0.39527768 0.31391323 -6.2247877 -0.027648814 4.722651 1.4831035 -5.6001573 2.591777 1.480922 2.3189673 1.13742 7.531861 2.1242392 -1.6516751 2.3599937 -0.053672284 6.9736443 0.85414517 2.3243973 3.4572878 -1.3046902 1.0383859 2.4399836 6.515449 -1.1901016 -2.4543872 3.3406785 -0.911542 1.8200265 1.505646 -3.5239081 0.97371984 1.0080186 -7.9601874 3.8244748 -1.262652 -0.15951134 -1.3097272 4.5004997 0.22002031 1.3581557 3.820673 -5.296657 3.7273266 -8.472461 2.6693385 -2.0204067 3.1273837 -0.46441212 2.6637564 2.5918546 2.018016 -2.736211 -4.37753 1.7433655 0.8144026 3.380549 -2.774034 -4.6766825 -6.125672 -0.18497625 2.9793775 -1.3790367 -0.9715619 -1.5420649 -0.13932827 0.52568924 0.121251464 -3.6894119 1.8841133 2.9540346 -0.62411 -0.95694834 0.6903676 2.070676 0.082991645 3.543715 -3.18227 -2.5478563 -3.5191627 -1.4892797 -6.160872 -2.7325356 0.4377045 1.5012722 2.931182 1.7936673 0.47212783 4.088382 -2.5335987 -2.115266 -3.205882 3.53668 3.3850477 1.9622679 3.910748 -0.72237355 1.7847356 2.1209226 -0.4171779 -8.251086 4.51903 -3.7801938 0.9200386 4.421239 -0.8019204 -1.5782803 -1.082983 6.7694154 4.0112176 7.0488944 1.5705546 7.007903 0.54649186 -0.43689257 -7.3235765 2.3392546 0.8342477 2.680339 4.6304073	Juvenile hormone II is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is a fatty acid methyl ester, an epoxide, an enoate ester and a juvenile hormone.
57339209	-1.8817375 4.769627 -2.454503 -0.06798338 -0.38050556 -5.7465715 -5.0875154 1.2046791 -2.8666043 2.496688 3.2726853 -3.9616165 1.32127 7.331735 3.3659074 -0.06739138 2.911237 1.6696966 -8.269866 4.810379 -4.9539332 -2.5162997 -3.1366076 -3.934827 -2.8317347 1.2748929 -0.25642958 8.709948 -2.0990644 -2.318027 0.26278207 -3.096252 1.2619115 2.429928 5.2533627 2.5770879 1.3908427 2.377552 -2.862593 0.66553885 -0.93723273 -1.1639264 0.41399997 -2.115008 -0.3829586 -3.6604853 5.044442 -1.8217044 -0.10796636 4.33653 4.7576575 -1.2034707 4.515937 1.1048433 0.8051018 -0.98983985 -2.4069207 -1.6635524 -3.3396082 -0.8358033 -2.3657863 -1.1190555 -0.86063254 3.9907253 -1.2994905 1.2974044 -0.21038173 2.2156239 0.7423688 -1.5202479 -0.33716336 3.9114885 -2.3293116 -0.9771488 -0.1321192 -1.3800001 -5.4755726 4.760494 4.3725777 7.4935226 -0.3023684 0.648075 0.8788563 3.4435258 -1.3733145 -3.4118242 2.3070447 -4.00417 6.8025804 -2.0818586 -0.5314106 -1.4638466 -1.0290205 -0.0023460612 -0.691853 2.7370465 -1.8288951 1.4182446 -4.1634817 -1.678185 -0.17710444 -3.6769986 -5.8819604 -1.968961 4.2784014 0.42191386 -0.41985118 -3.3395915 -0.1149625 1.9249507 -2.0338666 -4.90568 -3.0205476 -0.91594666 6.131524 -4.2527847 2.7850595 2.136944 3.2536452 5.517884 3.286789 1.3657061 -3.426634 0.4205231 6.215123 -8.069206 6.8377056 4.697069 -1.4701295 2.5999424 6.559268 -0.43972558 -6.207155 2.3607187 5.9095774 2.0281317 0.17702676 -3.2619548 3.5317245 6.0521364 -3.3724744 -0.9160043 0.17696455 4.415517 5.6715293 -5.2541122 -0.63946986 1.4790924 -5.6843586 1.8970308 2.7953377 -1.6230514 -11.362389 0.82363796 0.71558326 -1.6210748 5.066326 -0.031049706 2.1010969 -4.925679 -3.2718415 3.751049 -1.7094903 -4.7020774 2.548089 -2.9228725 4.8826036 3.5842514 -2.3695004 -2.9956522 -3.2195935 2.8577218 2.1841087 -1.3327755 -0.013872221 -2.5044565 0.84211063 3.2605667 -3.8472788 -3.2203696 4.9931717 0.04687728 -3.425951 -1.5067561 4.5745683 -3.0761433 -4.108802 1.8766848 1.0639766 2.2658231 4.828628 2.2240443 -0.115333036 -0.7580727 -3.3471754 0.841804 3.334732 -0.81894106 0.82271147 0.6200917 2.9117272 -6.6412544 4.2956038 2.5610166 0.86528635 1.3908007 0.15958908 -0.331115 4.246254 2.564717 -0.9865738 3.8035026 0.93472534 -2.7104084 2.5831773 0.7221536 -0.19018309 0.72311336 -1.7405831 -3.163533 1.5840948 -4.746815 -2.9633381 -0.7586145 -5.6179285 -1.1449318 0.4264289 -2.019063 -0.11098716 0.49584833 1.2183117 3.4647546 2.2536426 -0.37930876 1.3783675 -1.1049002 0.80842257 -0.38947237 -0.7469301 -1.2910639 -1.1831172 -4.1451573 -1.4899036 -1.0724488 1.3680654 -1.1253146 0.059725612 1.1198118 -2.2232754 1.6403685 1.9805852 4.5625744 1.827061 2.2150235 -2.4858186 -1.292168 3.814982 -6.7450533 0.89037853 -0.33431512 -0.56147563 -1.0519197 -4.2552195 -1.3910314 -6.016076 0.1997653 1.6758063 0.37580013 3.2595308 2.302862 1.4065288 -3.6828372 -2.1028562 6.3799734 6.7495975 -3.1894696 4.7553053 2.8990173 0.20598443 -2.9658294 -7.094095 -4.643312 -5.6007676 5.229415 5.403931 -5.0369673 -0.74817735 0.12839895 6.1328373 1.3857949 1.6584667 0.6298014 6.8653846 -3.87459 -0.8010807 -3.1088266 -0.3128762 -1.4946866 2.3983421 2.3986716	Dihydrochanoclavine-I aldehyde(1+) is a cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ergot alkaloid, an organic cation and an ammonium ion derivative. It is a conjugate acid of a dihydrochanoclavine-I aldehyde.
131708304	-8.56167 25.155884 3.411775 -40.59296 9.987054 -45.19605 -20.74354 19.872406 -30.853464 11.59514 28.660257 -30.772242 6.3213778 -1.9732866 7.6108084 -21.640886 0.60770637 0.1945807 -39.85316 21.938124 -37.295994 -18.770758 -12.189398 -38.003326 -4.9961553 9.165626 20.16178 22.465405 -19.20608 -32.76633 -4.91092 -18.654955 4.2389646 19.814268 4.301553 22.815725 6.148224 19.552866 0.18129897 34.05041 -17.583088 -0.94393265 0.2359767 -9.8787155 -39.337772 -10.957979 16.656212 3.7066526 -16.065292 30.76529 33.221264 15.447432 6.8558173 18.707876 13.04896 -9.814663 10.505037 -5.1239624 -13.385195 -6.7603602 -3.790011 -6.256968 23.743834 7.512376 -20.810244 20.66006 11.565246 5.8747244 -4.8654 10.107527 0.36417294 27.369148 -27.595978 7.106949 -18.468325 -1.6015615 -20.70725 2.0938542 12.0321455 35.959427 -23.91366 -23.998638 -10.353695 17.985153 14.056944 -12.54761 9.727884 11.879309 30.175137 0.24485147 -1.3492866 -13.1758795 -7.3212214 18.516287 1.5942501 2.362632 -0.2951824 -4.302182 -35.82206 9.631318 2.7856078 6.227952 -25.964558 -22.239342 15.22075 -12.362669 -4.3663754 -9.514226 3.027576 25.867744 -29.012362 -29.840832 -29.952126 3.5830173 22.586489 -18.931318 20.772575 19.987608 4.852411 31.580143 14.182095 -9.068407 -26.360285 -2.058941 36.013252 -39.81117 36.83932 48.899002 3.3872266 14.713522 52.067417 4.5985355 -35.22578 31.216423 32.222687 -3.1387224 -20.798218 -23.113073 39.74055 6.89907 -8.219988 -14.176138 13.9828205 32.598724 54.156635 -48.00833 -3.001633 17.723059 -40.40964 5.0203805 35.93377 -14.44669 -33.277473 13.026581 -12.928976 -1.9335252 31.296532 10.566694 25.482302 -31.686539 -34.208015 -4.169285 -19.657804 -31.3459 26.985119 -29.241825 57.991444 16.156511 -21.59989 -6.63432 -15.466669 13.260011 20.803276 1.0982052 8.240934 -23.098808 49.86786 29.997185 -55.107723 -48.130966 45.97982 -9.218986 -26.148527 13.299229 30.608732 13.029804 -22.07168 10.4172945 7.123207 20.345957 44.29554 16.5389 4.2077317 -20.820269 -25.800545 2.3082407 19.30912 12.205028 3.511562 -9.458017 -13.034182 -45.460747 10.541523 21.646847 -2.648352 -9.498652 21.01481 10.357782 30.220238 23.362986 1.2982299 22.070395 9.836174 -3.5389771 19.832285 18.184822 -38.42787 9.618189 9.484451 -7.3564186 10.166616 -9.040001 -28.637655 2.6256719 -45.185936 8.006985 8.060051 3.1447928 -20.345324 9.593268 0.86351746 24.786333 -24.911457 -14.863345 1.9494082 9.149728 9.88607 0.77390456 1.5775115 6.2761035 21.387514 -6.9324346 -9.851965 -6.6164517 9.069846 -20.112082 4.8289857 -6.1473784 -24.37596 22.512033 31.848154 29.114742 6.8048186 12.91782 -25.40229 1.7033372 37.342056 -22.900263 11.147229 -19.436998 4.1583714 -27.954636 -19.263832 6.9561067 -9.725747 -2.1275494 8.330548 23.636631 25.75818 -3.2969096 -4.4224253 -0.91383797 11.540913 34.78992 49.859642 -20.000925 4.130414 16.95053 -10.997106 -3.205292 -28.382883 -17.762037 -16.365269 27.326706 34.896248 -5.969574 15.1086035 5.067626 23.82184 -10.707387 40.132656 -2.6471457 28.888617 -14.980177 -1.7677329 -27.392076 11.216975 2.942517 19.922205 18.328974	Ala-Arg-Gly-Tyr-Ser-Ser-Phe-Arg-Tyr-Trp-Phe-Phe is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-arginine, L-tyrosine, L-trytophan, L-phenylalanine and L-phenylalanine joined in sequence by peptide linkages.
25116872	-0.61491454 12.487457 3.7501574 -9.308331 4.4837685 -17.999615 -9.494197 5.7684336 -4.323409 7.6045556 9.72844 -14.353148 -4.4784517 5.666602 -1.0486321 -4.120752 3.5504532 0.007825136 -26.224232 7.9394913 -17.379154 -11.858765 -2.853271 -20.837856 -8.922929 9.834035 3.5212471 13.087199 -4.8098845 -10.519917 -0.039780766 -5.113133 2.3767385 13.738558 12.727681 9.0408125 -1.2403705 18.774126 -4.217812 8.276948 -11.106549 -9.256724 -0.50574565 -3.7776523 -15.688707 -2.4859743 1.4742184 4.7272625 -1.6149522 17.296133 13.709769 7.4287214 13.10804 4.662211 10.524494 -4.499576 2.1541965 -0.50434995 -3.720073 -5.3181233 1.1489806 -14.884181 5.0755258 15.081435 3.9169216 1.6911701 2.9483826 -0.1186903 2.9807498 -3.290033 -1.9213717 4.919416 -8.321196 9.3211 -5.4084563 -4.1587615 -8.127268 11.868491 5.4264307 3.6508532 -6.947973 -8.04984 -0.6370776 7.045908 6.6908555 -5.2368975 10.897446 6.174764 21.80801 -6.5489016 -1.6355677 -1.9162142 5.9430475 0.16347614 2.4328196 -0.3054136 6.783999 1.6569263 -0.03621432 9.119089 10.725101 4.776344 -10.610882 -3.9140239 -4.0325623 7.919067 0.069231436 6.2153416 4.8983903 13.239305 -11.9025955 3.9727798 -7.8661985 -5.1850934 8.622275 -9.261837 -5.9447384 7.6166496 10.646549 14.77432 18.11966 3.2443588 -18.609247 -3.9353452 8.001379 -25.614817 18.10454 21.287388 -3.775611 12.088667 15.385786 -4.9946227 -15.088678 14.345208 20.269175 1.5715129 4.1452856 -2.3577702 22.0904 4.164684 -11.591256 2.5490334 6.521832 12.548307 27.92995 -26.239918 -10.340502 20.395906 -18.277975 5.4897966 11.0845995 -4.076448 -14.786147 8.443949 -7.5506105 5.120279 16.705793 18.06226 24.111273 -5.8869195 -17.24769 1.7518483 -11.04595 -10.327895 10.318985 -0.6034185 26.479462 10.07698 -9.998618 6.1444416 5.519369 14.632187 7.805265 -2.1528168 0.4072058 -5.0761623 26.570278 12.317182 -18.998777 -15.79044 4.080816 2.5278537 -12.2743435 1.5453568 14.071189 3.9016821 -4.401562 -1.9525005 9.288596 11.528457 14.511926 16.506638 -2.887672 -4.1884365 -1.2577198 4.1232357 2.656376 8.253249 4.193723 3.5062497 -5.253109 -3.3204687 7.22923 10.173565 4.296245 -7.0069256 -3.720972 -0.7537488 4.6982975 5.986176 -3.1189141 1.0729729 2.725129 -7.197805 1.0851772 7.297369 -12.808808 1.9672842 8.113012 -9.518457 -1.0207409 0.042598188 -9.3672085 5.041461 -24.329773 -2.629186 -7.4717884 2.258718 -4.651665 9.397765 2.46883 11.110224 -4.0859523 -5.5776715 0.2837247 1.2846789 14.715746 3.866156 -9.144099 -1.7916377 -1.1749412 -5.885136 2.4089386 -0.27918762 10.452635 3.926328 5.6370335 -4.5553 -9.715725 8.801647 9.740405 7.6887016 2.057846 5.571904 -1.265546 0.2409674 9.313257 -18.35493 -9.498825 -4.9079213 -1.4778639 -7.883313 -2.1780717 -3.5171852 2.7795851 -4.39093 5.1037154 -4.3464427 14.264254 -3.777131 -2.3422155 -3.7969394 2.1858337 5.1648626 19.345509 15.5467005 -3.8043928 -5.765169 9.322644 -1.687124 -9.982445 -4.7319436 -7.1792903 2.1187809 18.835587 -0.26391095 -2.2603877 -5.854199 14.044205 9.1905575 13.998371 2.705961 20.559843 -5.2190533 7.0392237 -19.328358 3.7833078 3.0268366 10.498759 10.338754	1-O-(alpha-D-galactopyranosyl)-N-{6-[4-(trifluoromethyl)phenyl]hexanoyl}phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-(4-trifluoromethyl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
4171	-0.65906036 4.805373 -0.18291563 -5.4006295 1.083454 -3.232462 -4.091163 2.050554 -3.8191428 0.6749382 5.517523 -6.295965 0.19717845 4.342098 1.6522157 -1.886069 -0.63364387 0.17687184 -8.300073 3.139809 -5.8490586 -2.6422675 -1.2584292 -6.9367237 -2.9258463 0.8891377 0.82762825 7.777047 -3.6622953 -3.4030895 1.7754786 -1.6416593 -1.1429088 4.1979146 2.3895888 4.7065773 0.3003433 4.3142605 -2.735162 0.21965899 -2.3691084 0.52067345 -1.2982044 -4.940335 -2.6455817 -3.34301 4.519442 -1.7748108 0.6250459 5.858698 5.5838532 1.6600896 2.3111396 1.621787 0.48699757 -1.1908231 1.6581198 -1.3171202 -2.6073399 -2.7849581 -1.3484684 -3.7659938 1.5953573 5.3335795 1.2768493 0.13671884 1.9891547 -1.9599199 1.2295215 2.116932 -0.3179011 2.866683 -3.8756604 2.333377 -2.77292 0.2326996 -4.0367293 5.438851 3.6589592 6.763108 -1.6537668 -1.1430843 0.5589399 0.7631213 0.59686255 -2.9824958 1.2883277 0.8469008 10.163549 -2.1609008 -2.957855 -2.539915 0.633522 0.16527118 1.3769256 2.8552847 0.53756315 0.4171909 -1.4755381 2.6225743 1.627086 -1.7087644 -3.708938 -2.6655953 0.48708257 0.8522551 -0.644302 -3.34912 -0.3499109 4.6399794 -3.222818 -5.0163484 -7.3498044 -0.28370768 4.0928764 -1.8241094 1.8639451 2.6771915 -0.11700707 3.956443 2.76344 0.64612556 -4.787498 0.22927557 4.486037 -8.111887 6.6323695 6.2114077 -1.5407472 2.1098926 7.0635276 -1.6416255 -5.3964014 3.9492614 4.218947 0.8308755 -2.9567733 0.067076504 6.2414756 1.7161125 -4.52421 -1.1744543 -2.1147394 1.9082706 7.3046827 -10.119727 -0.96079534 3.9219797 -5.6121254 2.5120177 4.7282305 -1.7111462 -7.4793544 2.8304179 -2.0160751 0.82884777 3.4857597 4.0144234 4.9670477 -5.141942 -3.8149273 -0.66180754 -3.4342697 -4.90736 6.2708006 -1.5167339 7.3906636 4.2821627 -2.7955003 0.3525969 1.4726765 3.358037 3.35177 -1.5150591 -0.25676858 -3.2338455 6.156789 2.5860212 -7.368681 -5.765389 3.7832258 0.6014812 -4.2039824 0.032235347 4.240827 1.814453 -2.1820257 3.328052 0.42480043 3.1037388 3.2270792 2.3609684 -0.63362324 -2.1879148 -0.8959312 -1.620717 0.4628452 1.8476061 1.683719 -0.12888592 -1.6432127 -3.319643 1.3534323 3.0562382 0.13134904 -1.1620708 -1.731871 -0.052023947 2.3027043 1.6646204 -1.6943321 1.0079385 1.3976094 -0.9412562 0.2463944 2.7042663 -2.783666 2.8776164 1.9395092 -1.5785782 2.198167 -3.840907 -4.6952977 0.28078544 -9.148056 0.51588535 2.8324685 0.5949524 -1.6048404 0.5963287 1.0746403 6.689651 -1.5586388 -4.6390285 1.1915903 -0.2271972 2.8374414 0.34810802 -0.8794053 -0.38102195 1.4002899 0.3348713 2.1139402 -2.7160501 3.301462 -0.40607587 0.3865088 -0.8391423 -2.0359163 3.2510514 1.6637199 3.6365075 4.232011 0.33478507 -4.2411137 -1.7754905 3.0207555 -4.180035 -0.07092802 -1.9183884 0.965938 -2.130047 -2.6921146 0.93368775 0.134332 1.219555 -0.0016921163 -0.015415449 2.472124 0.5187046 0.8472902 -2.8294463 -0.7257438 1.611695 9.846423 -0.1278757 1.2695258 0.21153602 2.1458006 0.2769579 -4.7019567 -4.7855005 -4.6287556 4.2750864 7.329686 -0.65162027 2.3097167 0.41728616 5.193779 -0.65588385 3.1296976 1.1356851 7.500192 -5.159459 1.2695013 -6.11026 -1.5317068 1.0477858 0.7859565 4.46308	Metoprolol is a propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a xenobiotic and an environmental contaminant. It is a propanolamine, an aromatic ether, a secondary alcohol and a secondary amino compound.
14367012	-1.9804466 6.719878 -0.6885244 -0.6168488 -1.0824105 -11.499599 -0.4682994 3.4893 6.521719 0.17877764 1.8716491 -7.272861 -2.974432 8.555023 0.96529067 -1.1271831 3.0203907 -1.8682977 -16.41019 7.153208 -5.198565 -8.726809 -5.763849 -5.037027 -4.7215285 -0.18759426 0.40581948 4.7591147 -1.1508219 -5.9415727 0.4492587 -1.8085109 3.8621688 5.55683 8.050949 3.36639 -0.23885085 4.7745156 -0.50149846 1.1784713 -4.0794883 2.0958982 -0.38943726 -1.9592845 -4.2165337 0.69000345 1.0350529 3.5376267 -0.041500866 6.6803465 6.0445886 -0.7735135 3.146283 3.1537151 5.1741886 -1.830446 -1.4202503 0.1353893 -2.4899662 -1.6978703 -0.2940609 -2.5939727 2.90342 3.4137466 -5.0294757 1.4254204 2.3638856 4.270496 -0.017570486 -1.6915634 2.2833908 3.9396174 -4.41787 1.0199478 -2.036995 -2.826784 -6.9533997 6.2585497 2.4674196 4.521492 -3.8162532 -6.521299 0.579903 3.7398748 0.5441189 -2.9852057 5.0157337 3.438148 5.4394836 -3.4330196 -1.6081194 -1.8290673 0.29639763 2.5359604 -1.1302648 0.6186898 2.7885268 0.916703 -2.8608203 -1.3241512 1.5175794 -0.55193806 -9.379387 -2.1250172 5.9642615 -0.31155124 0.28265825 1.4490373 -0.6208322 3.6303563 -3.6555257 -1.9714684 0.22172984 -1.5896394 7.1492147 -4.4862533 -0.472493 2.113714 5.8591623 6.30268 5.3286467 -0.07046396 -9.885976 -3.060643 4.580861 -7.9045277 10.4246645 6.037136 -3.506066 4.962521 3.5526545 2.379677 -8.962778 7.412957 14.66683 1.9551227 3.6552641 -0.51796216 10.188924 8.362063 -1.679414 -1.6058998 2.6641638 4.6702795 13.981893 -4.366542 -4.2772584 8.903204 -6.6390834 0.90634036 6.299302 0.8621136 -12.618902 1.0130271 -0.20537587 2.213952 11.45605 4.4281893 7.5009794 -4.366242 -7.2867017 0.22752586 -8.114629 -3.2024472 2.5883942 -5.9714584 16.724878 3.9673865 -5.241303 -1.987124 1.7252904 3.2832034 6.7073517 -3.5849984 0.031516433 -1.0669755 8.46886 5.5541215 -0.68564236 1.209621 -1.9146897 -1.2161489 -5.7305613 0.03299808 4.302459 -3.3304553 -1.0482405 -1.6651496 1.6028357 -1.7956809 7.3537645 2.78076 1.5208455 -0.13292396 -2.4340744 4.6236186 1.8060415 -1.090414 -1.3275224 -0.3624951 -0.06931165 -3.1504343 2.9147935 5.8635855 2.7850933 1.7059584 1.4883881 -3.0924575 3.3586762 4.399248 4.3138814 1.8723053 -2.3648443 2.3781576 0.95078456 3.6609032 -1.6653337 2.226233 1.6993693 -4.2628326 -1.5479479 -5.059113 -3.2770636 2.6030495 -5.7498 -5.2853346 -3.6736805 -1.1464403 0.9444571 -1.3760575 0.52741647 3.5800586 0.1850399 1.8296418 -2.847914 -1.4987787 5.036617 1.1791145 -3.959722 -2.3174489 -0.37946805 -5.2805305 -4.59917 -0.33949438 4.478998 -0.8419603 1.7659031 -1.9105587 -3.2343476 -0.36903763 5.981363 4.590582 -1.3365252 3.0469599 0.039181113 3.3658614 1.807288 -8.396434 -2.4552426 0.76652515 -2.6072793 -4.216803 -1.6499943 1.9432155 -2.5360596 -1.3465796 4.2108507 0.69066566 3.386844 -1.5664586 2.704804 0.6741124 0.16613375 2.5568902 9.666439 5.77916 1.3473042 -3.0405395 0.3746957 0.7543257 -2.5039368 -3.319099 -1.1147342 1.2512438 6.1972437 -5.409118 -3.3187037 -1.711739 6.7632723 1.6222808 2.296993 -3.4370172 12.011214 -4.1752167 0.18197149 -7.2944374 -1.4769222 -1.9416372 3.812575 3.110053	5-(carboxyhydroxymethyl)uridine is uridine bearing an additional carboxy(hydroxy)methyl substituent at position 5. It is a member of uridines and a 2-hydroxy monocarboxylic acid.
3488	-1.0082508 5.5334215 -2.6287966 -6.579122 2.60087 -7.9009633 -9.611084 4.645255 -6.514675 3.8143592 10.400469 -8.593095 0.945554 5.712504 3.559491 -2.349933 4.518693 0.46488658 -11.501805 8.152778 -9.744205 -4.2313886 -2.8248718 -10.50238 -1.0035083 0.63203603 3.2183533 11.581741 -4.8531036 -5.5904646 -0.089838326 -2.1907403 2.9838915 9.548905 2.1902325 7.0907607 2.5749073 4.8787055 1.0812845 1.7193562 -6.220034 1.9097149 5.531961 -2.3496544 -4.2828965 -4.729606 10.167365 -7.1721416 -5.5012865 7.4593825 9.1830635 3.1660252 5.542077 4.3814044 0.4843215 2.5887914 -2.5371408 0.23940493 -6.373067 -1.8400457 2.8701482 -1.3887862 -0.23022214 4.1422887 -3.5047061 3.3928266 2.0345013 2.604876 0.8931027 2.4997683 1.294006 2.6122901 -3.422144 1.1692482 -3.3076346 -2.7540438 -6.805548 9.944528 10.431747 11.961093 -3.447099 -7.6842303 -1.6181822 4.5933375 2.7622263 -5.059229 -2.6738808 -1.0014666 14.919968 -3.1235 -1.8540936 -5.88505 -2.7633615 6.966782 -0.3101064 4.0576777 2.8909335 -3.7139094 -8.586465 2.628738 -1.2142658 -4.651931 -11.205419 -2.3227794 5.4768963 1.3023145 -4.226782 -8.273207 -0.08135174 7.9391932 -9.543682 -4.181911 -3.4092488 -1.7876441 8.025284 -5.1472692 5.4995403 4.0685067 0.10166389 10.881177 3.3667982 -3.3701065 -6.334781 -4.4800396 10.564856 -8.585606 11.553874 5.6526093 -0.7296405 6.46008 9.114574 1.6644983 -13.209672 10.164122 9.890311 1.8783731 0.3325128 -5.207685 7.0570025 7.8363185 -2.1802995 -2.8125992 0.020765483 4.348854 10.443667 -10.346334 -6.0799603 8.799441 -7.859794 1.9240268 8.174048 -4.682871 -6.8586006 2.207082 -0.6822568 -1.6788832 7.4562774 -0.35272413 3.811602 -8.209464 -6.5101504 -3.1831236 -10.680178 -2.8572564 5.514007 -8.453846 14.494964 7.215675 -7.306931 -5.035237 -1.5056827 -0.88004947 8.838203 -1.3300401 2.8374739 -3.6581976 6.0542407 4.493296 -9.725121 -2.5949311 9.954245 2.2843769 -6.4357986 1.7616167 6.7949324 2.7695432 -4.7278166 2.2523112 -1.5106093 2.377797 11.612918 1.3582685 4.2689543 -3.0997963 -6.318917 -1.991219 4.5562 -0.9790247 0.6224338 -1.2872586 0.48884982 -12.182381 4.686878 8.049901 0.67503446 3.9816577 1.5478505 1.2652656 6.5940804 8.717918 -3.6160278 5.797247 2.026255 1.2300515 8.333752 3.360194 -5.6806884 -1.9393046 -3.0553372 -0.29540437 5.1944823 -7.3469615 -11.7128525 -2.1756654 -5.6946197 -1.2040153 5.5591803 -2.4211423 0.14681214 0.39875144 -2.7733335 9.2375 -0.15622345 -2.9370453 -0.898262 5.269107 0.3683729 1.4006505 0.5823954 -0.16440605 0.48031408 -5.066995 -3.793585 0.5519006 -4.7024584 -2.5898592 8.8368845 -0.50388527 -7.3726616 1.9108667 4.8570137 6.8358674 8.339631 0.112901054 -10.487285 1.0640289 6.378504 -5.366633 2.0194438 -8.392055 -2.071825 -3.2382393 -5.021286 4.7490616 -7.1435037 -3.5189257 -1.2514856 3.861553 5.5988874 6.510993 1.743191 -3.2018504 2.58246 10.707609 14.585605 -9.818742 -0.73063844 2.9960392 0.5816659 -2.0551717 -12.627976 -9.708932 -5.8245244 8.514167 7.2572117 -5.36107 5.566904 -3.3480728 7.5760345 -2.158087 7.8995976 -1.5959983 8.380701 -3.2501159 1.9680144 -8.030013 1.4644668 1.7189801 2.0606492 7.919872	Glyburide is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.
72551566	0.86348295 5.001975 2.7323837 -6.317352 0.24167377 -6.503461 -3.6091642 3.8893542 -4.823172 2.6374907 6.118276 -9.025151 -1.1085647 -0.88099587 -1.7414031 -2.0307498 -3.102565 2.3287148 -9.256948 0.8405168 -7.1728797 -4.687257 -1.3317106 -9.949574 -1.876512 6.7316337 1.1790867 5.5936785 -3.634125 -5.791705 1.9744267 -5.6767073 -2.086614 5.023627 6.571601 4.884802 -4.453241 9.720376 -2.8696027 4.991747 -3.2002642 -8.141786 -1.3795067 -2.0205975 -6.899943 0.9488838 -1.6224808 4.1211467 -1.1401967 7.552757 6.359022 2.4967384 4.5520825 3.6321588 3.6629415 -4.601996 3.3945792 0.5207891 -0.80684364 -2.771723 -1.4672557 -9.286938 3.686505 10.090415 3.3324878 0.22378707 0.93869436 -1.194782 0.35191864 -1.1820881 -0.33614373 0.53521264 -3.545827 3.6212754 -2.9571245 0.72654426 -1.5635135 4.6162395 0.67920715 2.2338312 -5.821537 -2.107615 1.0420717 5.6569204 2.6484628 -2.8304513 5.5450277 3.4051144 10.020413 -2.115983 1.9013134 2.148509 2.71167 -1.2636418 1.3013315 2.1878755 -0.112724684 1.4313272 1.8672862 4.805981 4.961457 3.9235165 -4.6700377 -2.419056 -4.285785 1.5751748 -0.51439583 4.6994796 1.6239113 5.236177 -3.7804425 0.9755155 -6.000796 -1.4642779 3.357786 -2.1278894 -2.6544514 3.6647243 5.834221 7.0526133 8.329176 4.4622836 -7.874034 -0.10830347 2.0750077 -9.216601 5.803159 9.839908 -0.6146394 3.055785 8.234086 -2.377366 -4.1631117 3.5533128 6.1643324 -2.4209297 2.1948586 1.3037273 12.023707 -1.4198259 -6.0416517 0.25211123 1.7092737 5.2960916 9.634682 -11.2841 -2.5955691 7.8502264 -5.2311006 1.9320376 2.2145684 0.76715577 -7.873258 2.737025 -1.9067965 2.7233815 5.561556 8.222685 10.546193 -0.52855283 -6.8572373 1.4091046 -4.1689596 -6.2794685 5.4471393 0.98854464 6.6576347 4.370574 -3.1240077 6.8284874 2.2792246 8.630477 -0.38721964 -1.4663992 -3.0651326 0.110971704 11.940962 6.318542 -9.261147 -12.109855 -0.2039112 0.7423879 -5.068105 2.1237798 5.65384 2.2399073 -0.41819927 0.22937103 5.741665 7.313382 2.4435282 10.469071 -2.763557 -1.0043602 -0.39118108 2.4409373 0.4095064 4.9958572 3.5971518 0.84719497 -3.3923638 0.9700231 3.3607707 2.6414075 3.3372574 -5.0097404 -0.73385614 -0.2105037 0.6463978 0.75221634 -0.3686793 -1.3660471 2.5659907 -4.5955515 -1.4859545 1.0825567 -5.4490714 -0.27960107 6.904702 -4.065296 -2.5697684 3.8139849 -1.7793145 4.203082 -13.14698 0.678725 -4.925892 0.7980576 -6.1242127 7.370635 -0.3073386 2.2037153 -3.878454 -2.1910908 3.092502 -2.406715 7.4727707 0.974697 -4.3547964 0.20439516 -0.65476656 -2.470545 2.9706109 -2.5758483 5.5667133 2.9417005 -0.809732 -2.1273713 -4.163756 5.9652224 5.299881 0.58257574 -0.23578863 4.0479016 1.7624638 -3.1216009 4.086298 -6.4830656 -4.4221807 -0.6554954 1.9253979 -3.965556 0.076791584 -3.1864142 4.437118 1.1115386 2.4903073 -4.130618 7.9176445 -2.9250524 -2.1472673 -3.1742234 -2.2565138 0.44999346 4.5215697 8.799692 -2.657292 -3.804639 4.5721607 -2.5391867 -3.1668663 -0.3141713 -2.0613399 -0.6155293 9.584544 1.9855232 -1.1956162 0.610755 6.582971 4.6483274 6.336603 1.7417223 6.7147245 -4.1561384 1.2609837 -8.428531 1.4343519 -0.089277 4.152053 4.3175097	C16 phytosphingosine(1+) is a cationic sphingoid that is the conjugate acid of C16 phytosphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C16 phytosphingosine.
71627170	-2.4945157 13.875281 7.689156 -1.3792684 3.729489 -33.383274 1.7484934 0.8469031 19.106462 6.913214 -1.5490382 -10.47633 -17.343334 12.578458 7.601505 -5.204796 8.182067 -11.916741 -42.341133 18.594906 -10.222281 -23.329132 -18.314184 -11.106429 -16.29008 6.0412993 2.177397 11.101514 1.4785068 -9.247711 3.8406663 -2.9050472 5.168427 15.100206 30.316326 -0.28097028 -9.91224 19.901985 2.3546543 0.63919973 -19.632929 2.4969566 -4.155791 2.1973906 -6.891064 0.69761336 -2.6060672 12.590983 -1.1229347 35.838085 11.267387 -4.5419354 16.596266 1.3730748 24.045507 -0.8952742 -5.4508076 13.762362 -5.876472 -5.0710063 4.19837 -13.854031 1.7453475 11.429998 -7.2901134 -1.5741278 5.2277813 6.5058546 -2.107139 -12.813382 0.778892 8.048814 -14.316819 9.362814 0.33699396 -10.265509 -26.040852 21.386389 -2.6832962 4.531894 -14.605804 -11.75592 -7.6867924 5.506588 8.551465 -2.2756462 16.252747 5.7209063 15.593442 -7.732952 -1.0004236 0.039335787 -0.6996069 2.5167012 -2.2548943 -10.486502 12.716449 5.1256332 1.7559199 -2.8119104 16.265993 1.0303242 -22.211836 -0.5046077 13.733011 8.817454 1.3283218 3.5989416 4.238069 8.609061 -12.365297 11.870008 6.585267 -4.480689 25.20456 -16.101099 -8.070752 7.4443803 17.995228 14.920021 18.808716 6.8756266 -23.117527 -5.224206 8.925078 -35.809135 26.312193 14.136642 -20.05737 13.884369 2.348342 2.8656971 -17.490767 26.364338 36.46499 8.338975 10.581665 -4.3292475 25.77708 21.748886 -16.510414 1.4291818 7.4947248 7.2751875 38.531265 -13.8878975 -15.390494 29.474934 -23.660774 5.6016 17.935202 7.457084 -14.792781 5.7279444 -3.5220046 13.442403 31.950562 18.979149 34.203987 -6.829238 -30.312862 1.920917 -14.834842 -2.4306624 11.890861 -3.716012 48.337708 12.885948 -15.8936825 1.5403568 13.935917 19.207407 12.937057 -6.519677 -5.2188735 1.2527721 22.5892 19.232368 -7.9556117 -5.943959 -17.840406 4.2746778 -16.82171 -1.2112691 4.6007614 -4.965204 7.1374907 -14.510297 6.360325 -0.49433133 11.712679 11.798338 2.0194385 11.377535 -0.16192861 13.591826 1.5044314 3.4366817 4.5734444 3.744681 0.545807 -2.5012436 10.5101385 22.53594 10.198125 -3.954783 -6.604176 1.4311613 -1.8593446 14.239886 1.9790134 -4.5022683 -12.884786 -10.002042 -9.291485 13.270584 -4.8310957 0.7108349 9.183166 -11.955759 -5.024319 -2.9177701 0.030388623 16.370098 -10.484805 -17.089954 -17.738892 3.3478768 7.7381825 7.888471 0.5280116 4.8769026 4.2886114 2.8287275 -4.6072936 2.5242643 22.741482 -0.4207403 -22.8438 -9.187745 -6.230511 -4.522047 -0.057550468 -2.8276212 15.913565 5.088091 2.5326521 -12.3517685 -3.6879249 -1.446342 6.3226275 4.7573886 -10.835829 9.373226 12.721343 13.440099 0.5208711 -28.105827 -12.784057 5.161498 -12.141189 -11.67625 5.193131 -2.4844549 6.375698 -8.587811 12.911785 6.352424 16.023338 -3.1799486 -0.56856567 2.0026758 1.6610031 0.3920884 26.562244 27.018187 -2.4312093 -13.419903 12.4440155 9.390674 2.3918428 -8.13498 1.2081895 -2.1159368 18.947372 -14.484652 -9.472454 -7.2615833 20.937773 6.6758404 7.3563266 -7.637133 29.547867 -1.5966384 9.644482 -24.149755 -2.2715712 -6.401425 13.692039 7.5935793	Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of four D-mannose residues linked sequentially alpha(1->2), alpha(1->2) and alpha(1->3), the reducing-end residue of which is beta-linked to a 5-aminopentyl group
5281954	-3.0915055 3.3440492 -1.0046341 -2.318899 0.094615355 -7.134565 -7.379909 2.7001271 -1.787628 1.4360965 7.2152367 -7.498571 -0.19650675 11.238136 6.608075 -1.9485983 4.014253 0.15148534 -10.290951 5.1916876 -4.143187 -2.7341306 0.7785609 -4.953921 1.4321407 -1.032304 -2.6929774 6.3937955 -2.8538592 -3.3305757 -0.97370744 -0.88657004 4.0086374 3.1936243 -0.18811795 4.3618875 1.2907723 1.8337816 1.6828655 -1.4904246 -1.7626932 2.3783271 -0.8055667 -6.185512 1.5355088 -3.0835 8.420585 -4.5492363 1.443099 5.5683174 7.0915556 -0.9611029 2.6336234 3.3779135 -1.9867789 0.8349267 -4.9852924 -5.2659874 -4.8382998 -0.6003092 -2.2336092 -2.0692554 -2.4081047 1.56708 0.18283126 0.19999489 -0.116732426 1.5456955 -0.8317773 4.1993027 2.4639282 -0.020910084 -1.3505938 1.4810812 -2.5571742 -2.9164636 -6.5631957 9.926654 5.7860913 7.308106 1.4881829 -4.057691 1.4489925 0.28633875 -0.122339174 -1.1216077 0.26619825 -3.389006 9.245754 -3.3309395 -1.5572127 -7.4490185 -0.05852805 -0.32211578 2.4858415 0.34838328 0.44021446 0.42603528 -4.412407 0.1467894 -2.670828 -5.891863 -5.548847 -1.9586849 4.150643 2.0603735 0.7181134 -5.7543263 2.4100447 -0.14375226 -3.728813 -2.7972558 -3.3952694 -1.042777 6.9988627 -3.5337334 1.5320233 -0.810245 2.4460354 5.79236 3.5561485 -0.07164992 -4.108221 -2.4164784 8.069918 -6.6114397 4.2010813 5.0788703 -3.5542524 0.6596581 3.6241732 1.4461753 -6.7391243 1.1015004 8.722243 5.3575087 -2.791376 -4.424583 0.9253079 7.0888853 -3.0474653 -2.066845 -1.6668272 4.9984894 10.841444 -5.310993 -0.4373776 0.009848408 -5.4981565 0.56238717 9.708712 -4.5417147 -13.208943 2.6389313 -3.8835335 1.9237375 4.0647707 0.08955224 0.48794937 -8.480054 -2.1655838 0.24160877 -2.3959227 -2.9312663 9.905132 -3.0161028 10.017823 4.6358976 -2.6783576 -3.8030822 0.43306538 1.286645 5.7514057 -2.0595717 2.8969154 -2.4025002 4.6636586 0.2723403 -4.860171 1.8808734 5.620251 -1.0211004 -7.6063433 -2.7084873 3.3842661 -1.0673958 -7.0618944 4.126487 -0.8963097 0.78265834 5.254499 -2.564717 0.03257358 -0.71285 -6.696755 -2.1912959 3.1978183 -1.248157 -2.107964 -1.5133867 1.3517079 -8.270241 1.081966 2.7872226 -0.8628618 0.3452098 -0.879772 -2.1615155 4.7313066 2.535881 -2.4424796 6.637664 0.84741706 1.0009011 4.2834845 1.800718 -1.6509017 5.5483685 -1.4726251 -3.7978575 2.2567494 -9.05611 -5.5178423 -3.9053297 -5.9186893 -0.44579405 8.358664 -3.5150096 2.0198112 -5.3365726 3.1998184 9.964019 3.3119872 -2.6941407 -3.994291 -0.95015115 -2.494489 0.8559892 0.0023515765 -2.0237997 0.29936013 -6.3951826 -5.4856033 -0.28685933 0.35660562 -2.5174756 4.6600103 -0.8675636 -4.187444 1.56236 0.5848947 5.8973303 5.5064864 -0.8671808 -3.8460696 -0.005575657 3.2875414 -4.581254 1.2611241 -7.5406337 -0.81353045 -4.036595 -5.848454 4.911413 -7.6158924 -0.8616196 -2.83695 0.5267164 0.3482294 5.82655 3.9859774 -3.779795 0.5063343 9.967576 9.986581 -2.6536705 4.4154572 5.4744473 1.7691913 -1.4283066 -8.352049 -7.342479 -5.7399364 7.3402324 5.013586 -3.156251 4.1775894 -0.45310092 6.6960535 1.1228518 0.4090186 1.3245093 6.5865574 -2.5698955 3.342999 -2.999313 1.0105617 -1.3902668 0.8883444 4.935219	Tectochrysin is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 4 and a methoxy group at position 7 respectively. It has a role as a plant metabolite, an antidiarrhoeal drug and an antineoplastic agent. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.
11953884	7.701417 15.631627 -4.9925838 0.38199842 -7.1557612 -30.229698 -14.4048195 -0.015048161 12.046342 21.903156 0.05365564 -5.524291 -12.178227 26.242298 12.366644 6.442587 19.217142 -7.5967755 -36.195557 23.650969 -18.03124 -31.622974 -19.502024 -7.551595 -14.1280155 7.8379784 -0.54490304 20.876766 0.7790402 -13.531261 1.3733361 -3.1810403 5.288549 18.151852 30.78579 -1.1614982 -5.50729 17.150524 -8.139143 1.2853912 -18.783354 11.14767 17.340508 0.9652414 0.57467246 -8.964982 4.711193 -1.3711959 -6.6145425 26.034004 18.781054 -12.4006195 21.119057 -5.51112 17.797106 11.115721 -6.332504 12.900163 -7.7848516 0.8651686 15.372954 -13.5861845 -5.875284 20.222153 -12.095843 -6.7154293 0.78975743 22.253656 -3.7668965 -13.507372 -2.546809 14.601142 -22.13803 1.6689225 6.31964 -14.914973 -19.45263 22.543543 6.1775494 13.799971 -15.55726 -10.207073 3.1137457 13.175686 10.054614 -16.314323 12.880636 -9.648445 21.774696 -12.595814 1.2731906 -1.2559638 -2.5363824 7.6162868 -9.503808 1.6842773 0.12529705 2.0722172 -7.620859 -11.561128 7.3673034 -13.322242 -23.080153 -1.5662448 29.895983 4.956419 -5.333425 -10.416992 -8.1448765 9.18281 -14.181099 0.7028402 5.843157 -0.8650274 29.144886 -19.200727 3.2121518 6.757606 21.589333 10.318715 12.7567005 0.1084293 -18.158571 -7.9117804 18.058788 -31.25913 30.795778 9.915307 -23.165985 16.833899 9.600346 13.070744 -27.263618 20.123585 39.63943 10.123312 11.010022 1.9632664 14.865425 29.103138 -5.4378123 -0.7270578 0.30801147 8.377804 23.792885 -4.8443747 -15.036681 22.283792 -19.1837 6.685649 13.686486 -1.5469371 -23.266392 6.258002 -3.936083 3.178415 30.412811 10.555253 20.598852 -15.508635 -26.943325 1.0494314 -15.482497 -1.8723648 0.034541182 -7.5665727 38.02212 15.802794 -23.407564 -9.530403 5.9493823 17.066465 10.646466 2.671269 -0.018372133 -2.5924218 9.734792 19.16663 -2.4517376 8.877686 -6.380153 3.7587752 -20.732899 -3.977395 8.417677 -13.10711 -9.373097 -6.608802 1.8866347 2.0848815 18.658012 10.06859 5.5555205 2.8091238 -1.786143 12.027167 11.77166 1.1387975 3.8649235 9.354558 5.709657 -12.466066 13.03004 23.140266 9.04716 5.9759426 2.8150392 -7.046541 5.532539 13.163439 8.027078 3.964727 -6.7343826 -4.833934 -2.6671598 14.303152 -2.1096485 -3.7491512 -2.57845 -18.921444 3.4111712 -14.654054 -1.1693186 7.39283 -8.499079 -21.607372 -17.373543 2.0526905 4.3621016 -0.45733753 7.607013 5.3470774 11.917112 -0.5633524 -4.9844093 4.380633 16.744808 -0.0067544766 -13.818383 -17.849842 -12.417217 -9.691286 -12.178995 3.6913116 1.4089401 -2.9440582 0.9550354 -4.0845704 -8.221135 -20.389362 11.811871 8.818333 -7.861215 13.789046 12.409109 16.056778 14.0449 -23.165829 -4.7733097 5.4009304 -22.082489 -0.67623204 -14.649949 -2.915728 -11.387719 -10.459392 11.852913 -4.153577 11.93207 6.420097 1.7857529 0.9241425 -2.5467417 3.9010372 17.965052 3.520656 1.5079978 -7.349764 0.10157572 0.3123576 -10.057207 -9.94832 3.8481185 7.6574287 8.538097 -23.624033 -15.031144 -5.4631166 17.234123 9.152733 -3.0824666 -14.5300455 32.868427 -2.3057504 -5.5989804 -30.155518 6.5396805 -11.465819 3.4012003 14.321223	Nystatin is a polyene macrolide antibiotic; part of the nystatin complex produced by several Streptococcus species. The keto-form of nystatin A1. It is a member of nystatins and a carboxylic acid.
12019948	6.2587576 8.802777 -1.8381728 -4.7287292 -8.47337 -7.320139 -6.4240184 -3.1557264 0.21712084 7.552559 8.108248 -8.57692 -1.8400282 14.226745 3.6282506 0.76056075 10.110877 -3.3818328 -12.406928 6.8363957 -8.24061 -10.761452 -9.084643 -1.9335501 -12.311905 4.10457 2.139251 18.892387 -0.64552295 -6.876504 3.6284657 -0.5882002 -3.5500026 8.307002 17.339308 1.1148759 -1.1998708 2.763931 -6.805251 1.2071457 -4.927268 1.0053486 11.014869 -2.9344134 -3.9739704 -4.1860743 3.0512564 -0.9588907 -3.118742 6.453757 8.871815 -3.76182 5.107084 0.31040746 2.783786 7.520989 0.6404313 8.654197 -0.74115473 -2.752621 5.3290496 -11.441976 -2.6467726 14.703327 -4.003788 -2.238755 5.1824937 6.7862735 1.8688278 -7.1812954 -4.773824 5.478464 -9.409742 -3.2318187 4.100495 -3.7205105 -4.868056 13.962231 4.939975 7.0678153 -3.7866337 0.38080412 -0.5361679 9.987873 3.663053 -7.739276 3.5932727 -6.562743 16.202732 -5.837326 3.7020235 -4.585788 -3.3724208 1.0169369 -2.8131244 8.116714 -0.66797256 5.009626 -6.9988565 -2.415938 4.5124693 -10.844202 -8.019656 0.8468887 7.1421275 4.23298 -8.670044 -4.4611645 -4.7766 7.7758536 -8.569143 0.926883 0.07264061 -2.219904 8.145092 -5.715394 -3.209167 0.81080925 7.2774453 11.309429 4.5560913 3.6574285 -3.4498684 0.3135973 8.918842 -14.576084 12.892016 7.877164 -6.5790777 6.578193 5.2828794 1.5352099 -12.667623 2.4030123 11.147261 1.2599171 3.8429403 3.211989 11.905708 7.1912055 -6.578874 0.59532607 0.5000789 5.918099 1.8271346 -9.740554 -7.7710567 5.4302206 -5.4162817 -2.306612 -5.921022 -3.4776952 -11.4447365 6.814228 5.886418 -5.0485077 3.5456953 6.6650777 7.777245 -5.7895904 -4.811689 3.7208097 -3.8408296 -6.1581316 -10.603015 0.08965478 10.71251 3.084051 -4.8077464 -3.4849136 -2.398368 8.713756 -0.084118485 1.5822911 -5.778752 -4.389566 1.3566178 9.61795 -3.997513 -1.1658753 -3.6954968 4.6407 -9.135079 0.3276369 6.0089617 1.1028005 -4.49091 1.5169111 3.2664008 4.618295 7.806501 8.036978 5.702975 -8.388691 5.8957777 1.1292971 9.932479 -0.56785846 4.463841 3.9498627 5.6029253 3.8156474 5.416751 8.373155 4.116098 4.447641 5.670723 -3.7189145 4.217836 3.806775 2.793244 -3.035606 -6.3974333 -6.3948135 1.1120521 3.8631394 2.0938337 -2.415928 1.0730718 1.9756098 4.150059 -7.789967 -3.7185454 1.5383133 -2.8269892 -6.4588737 -4.789706 2.374395 -0.9995742 8.722408 1.409896 1.3298901 5.868292 -2.3571653 6.099798 -0.422041 3.579615 0.2672683 -3.3151333 -11.634474 -8.316924 0.25944048 -3.8609147 1.1657343 -3.3395917 1.0370185 -3.6437685 3.0815256 -5.2292824 -5.6175103 3.980319 1.6928242 -1.8791251 4.900466 1.6026415 6.460111 5.017122 -1.3425052 -0.40800798 3.3851714 -6.803071 2.2842653 -5.474594 1.393291 -3.4320037 -1.7084275 5.075486 -0.4595737 5.3565984 -1.1311607 -0.08685306 -4.121931 -6.4516873 8.281441 9.028482 1.252008 1.1040647 3.2818036 -1.3687716 -6.1053824 -11.896221 -0.18040292 -0.812494 5.4396605 3.6469119 -6.036356 -14.616085 -1.6737125 11.468019 5.6350894 4.787249 -1.156186 14.5565405 -2.132904 -6.3647766 -14.996313 -0.3440072 -3.17373 0.86883056 4.73752	(22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 7 and an epoxy group across positions 5 and 6 (the 3beta,5alpha,6alpha,7alpha stereoisomer). It has been isolated from Aspergillus ochraceus as well as Penicillium commune. It has a role as an Aspergillus metabolite and a Penicillium metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 7alpha-hydroxy steroid and an epoxy steroid.
5460080	-0.21802145 2.0131655 0.1777055 -2.9667358 0.5545875 -4.5902414 -2.6694543 2.6979768 -2.6979287 1.7379137 2.4275906 -3.3643026 1.3207895 2.6962895 1.1705574 -2.298706 1.0500126 0.84857607 -3.7824376 1.5570861 -3.4833872 -2.8217328 -0.98842555 -5.118651 0.83549637 0.86628693 0.8402634 3.8545065 -2.0557897 -2.5111625 -2.0712137 -2.5306103 1.4502804 1.8950293 0.06082064 2.0240757 1.1845713 2.2585628 -0.14730461 2.3459852 -2.0576632 -0.15463197 2.2786417 -1.988078 -2.383377 -0.53636956 3.1966581 -1.1444907 -1.1994685 2.19579 3.6846418 1.1554571 1.7383572 2.7673259 -0.6794529 -0.001747638 -1.0871227 -3.3038752 -1.6764964 0.18977064 -1.0626106 -1.1029594 -0.6211845 0.83148605 0.0076656193 0.69962394 -0.040577527 -0.66418725 0.49361867 0.68918395 1.3065491 1.7607259 -1.2541351 0.3818699 -2.171678 -2.0576186 -2.344554 2.2948444 2.073831 2.6777816 0.48382854 -3.3130832 -0.032035463 -0.6722713 -0.13599324 -0.55950826 0.33177137 0.71537703 2.486294 -0.9045066 -0.5238054 -1.2067033 -0.32287613 0.44910765 -0.15554056 0.34875688 0.5367774 -0.040020414 -3.5665789 -0.19802138 0.14514826 -1.7070524 -3.3117259 -2.3835049 0.6603926 1.0109426 -0.013959816 -2.8845553 1.3444105 0.789902 -2.045354 -1.8282932 -3.1752644 -0.8036077 3.0046837 -1.9263682 3.615384 -0.5445236 0.69056064 3.1002855 2.0636766 -0.6010382 -3.1652482 -1.4680943 3.191382 -3.6037574 1.7193483 4.229885 0.5753007 0.4743159 3.2461193 -0.031141222 -3.3502986 -0.04850538 3.306241 1.9557216 -0.70269793 -1.8053442 4.1400604 1.4698424 -1.2625521 0.11020963 0.14649266 3.0770397 5.5866404 -4.7843523 -0.39550012 1.340118 -3.2117417 1.8271416 4.230619 -2.0741544 -6.159883 -0.05774851 -1.6308597 0.71067107 2.961468 1.2115314 1.6040317 -3.0662198 -3.1247852 0.5906991 -0.8359138 -2.8848722 3.2088015 -2.4925122 4.972526 2.0344179 -2.0084538 -0.67010015 0.16875847 0.73796225 2.9433694 0.2186876 1.1984226 -1.9219503 3.4484887 0.29660788 -3.0728576 -1.3702221 5.146564 -0.6724497 -4.022227 -0.17331187 2.786159 0.026447944 -3.3760571 1.3613952 -0.686096 1.9752016 4.969037 1.2170973 -0.4530686 -0.889735 -4.035333 -0.044844404 2.0206904 1.2871317 0.04044047 -1.4733573 -1.9504621 -4.4965353 1.33475 2.4562445 -0.42134085 -0.86953646 0.58730507 0.09366643 3.4590151 2.0329123 -0.95589334 2.5961418 0.9397499 -0.78719395 2.6132905 -0.31767488 -3.2149792 -0.21295938 0.78345513 -1.498642 0.8336574 -3.2562647 -4.211259 0.25559634 -5.0768156 0.25860697 3.0026355 -0.10878995 -1.6912819 -1.7106413 0.7721399 3.7640762 -0.55739516 -1.8520634 -0.60506517 0.50587916 0.97064966 -0.14070694 0.7826998 -0.03531158 1.1492026 -1.5245851 -1.4919204 -0.46200565 1.1812998 -2.3646576 1.3229609 0.7077511 -2.0992484 1.2496415 2.3961003 3.058539 -0.043247186 0.3782273 -1.964974 -0.41363338 3.0290937 -2.6378279 -0.6338654 -3.880871 0.7243663 -2.6330912 -1.9786582 1.223504 -2.8479745 0.19253856 -0.5085982 -0.100745216 1.5963008 1.1656249 -0.35460332 0.27237403 2.1191363 4.9155507 4.5650287 -0.9944723 1.8866173 1.8904988 -0.80105126 -0.2873823 -3.5968192 -3.4332573 -2.308245 1.4662192 3.1059802 -1.3997378 2.6076522 -0.74239236 3.3787153 -0.066300094 3.6262994 1.1883869 3.4074073 -1.0763205 0.33181003 -2.775369 1.2064964 -0.81475353 2.3225174 2.4426203	Phloretate is a hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a phloretic acid.
70697782	8.347426 4.3719416 -0.6914164 -2.9017437 -4.9077578 -1.8285086 -4.2491646 -1.9202423 1.9173003 6.205647 8.734845 -5.576019 -2.3343697 10.483289 1.064 0.9565219 13.537185 -0.45042905 -6.7336454 4.6996155 -1.8846508 -9.026162 -10.062786 2.6187165 -7.6877465 0.72378105 -1.3497006 12.0091715 0.60364914 -4.314004 3.8529449 1.4643662 -1.5401174 5.3881173 10.577675 -2.0969179 -1.6049237 5.101125 -3.5460284 -1.311957 -6.7755837 3.5513768 13.613257 -1.849056 -0.2534038 -1.3812528 1.22996 -1.6293999 -5.165419 2.2161846 6.257835 -5.51285 2.1755865 0.23439234 0.34812135 10.6667185 -2.2506 8.878001 -2.0135057 -0.099721804 8.53626 -7.0112023 -4.219301 14.484212 -3.8350558 -2.9403508 2.5775554 3.8806443 2.3008063 -3.198363 -6.746132 -0.9721351 -4.7378244 -1.6827071 5.791556 -3.0680828 0.7071092 12.5945215 4.3506575 5.37809 -4.2546496 -2.1035492 0.32887557 10.085181 2.1293747 -6.909005 3.9187405 -6.079797 12.203829 -4.7618847 5.691695 -0.85203207 -7.072809 1.7400541 -4.829815 6.3984094 -1.9360046 2.4893742 -5.824765 -1.3191288 1.6673186 -10.034398 -7.699738 1.0974829 7.747675 5.65972 -5.814445 -9.36026 -5.225622 8.935783 -6.8963265 5.350849 6.0191145 -0.23048788 9.7432995 -5.1964793 -0.9291596 -2.7465832 6.4030366 7.574183 0.43327135 4.254156 -4.8322506 -1.7090856 9.410235 -10.163193 7.8648205 3.3742228 -1.8792833 7.5412855 -0.36025265 1.9082327 -10.461776 2.7210298 10.068359 3.8394425 6.073702 2.5230513 7.9278116 6.408247 -2.9374542 -0.2733387 2.2462356 4.3467693 -1.3800566 -3.3044267 -7.424099 5.6869726 -2.500301 -1.7656376 -6.0497828 0.8046379 -5.4243083 2.5965712 4.6479363 -1.0303378 4.090776 2.915669 5.0108323 -3.7978997 -4.344203 0.8685917 -6.4502716 -2.3746982 -10.895572 -0.89787906 10.4279785 1.9540161 -5.01856 -5.719943 -0.5991316 4.596239 1.1392431 -1.3035487 -4.566636 -1.4564466 -2.5338657 5.0580254 -2.3424613 4.2658277 -5.653051 4.507299 -8.165736 0.99122036 4.7396717 0.30941838 -2.591524 0.91635805 1.7948265 0.681768 7.2348228 3.924584 4.440563 -6.2389765 3.3413515 1.4971967 7.3468375 -2.117176 1.9938667 3.9361293 3.9708455 3.0759678 3.9094338 7.9716325 5.7905407 4.493328 5.6368575 -0.37884736 2.2410667 6.4872866 1.8042566 -2.7810752 -5.084369 -7.175331 4.2638445 1.9584211 1.8685205 -5.3088427 -1.2778946 4.7922115 5.955899 -6.3405128 -3.6534019 -1.8575364 1.4407303 -9.253986 -3.0576415 0.3197655 1.7194667 6.1869884 -2.1366897 -2.0300524 5.124897 -0.96504074 1.4872684 4.030929 0.9412466 0.96950084 -2.0538285 -9.892202 -5.0482645 -2.9002907 -7.3352146 2.5835626 -6.7248807 -3.244874 -1.2542363 5.6124926 -4.5681844 -5.5591373 2.975811 1.1420455 -1.0889902 2.82366 -0.27617478 8.379542 4.677672 -4.1167245 2.360049 -0.9299944 -9.501158 0.6795448 -4.9321117 0.6579069 -5.145873 -6.093195 1.2536535 -1.8705305 5.8642626 -1.1690421 0.42703485 -1.7865092 -4.0770683 9.054882 7.09348 -1.5723577 -3.0271637 1.4866842 -5.167232 -6.5586257 -11.343669 -5.3288655 -2.2017152 2.714704 -0.9734966 -7.14046 -11.353352 -1.1856958 9.278066 3.4981315 3.9748492 -3.2394423 13.037347 4.362369 -3.9168649 -11.876713 2.1258476 -4.339733 1.3012081 7.4402056	Tripterifordin is a kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a plant metabolite and an anti-HIV agent. It is a diterpene lactone, a kaurane diterpenoid, a tertiary alcohol and an organic heteropentacyclic compound.
71464669	-2.3481774 6.4969263 1.5429245 -12.703817 -0.5892233 -13.781582 -2.1648626 4.418756 -5.763996 0.8899921 7.278171 -10.913981 -0.035726562 0.35649902 -0.8089943 -4.161526 -0.9500285 -2.0292697 -12.795061 6.401216 -10.853887 -7.707524 -3.8235242 -9.690165 -2.707338 0.8600956 5.282668 5.7636743 -5.1765485 -8.439619 1.5065439 -6.3709245 -0.00993599 6.4571037 3.967656 6.713792 -0.67129093 5.255313 -0.27049038 9.382438 -3.193569 -0.3604212 -1.5636117 -3.3235805 -11.268446 -2.0806942 3.0884304 3.7116127 -3.421572 11.104154 8.853547 4.1223445 0.96912843 5.4313803 4.7720056 -0.76936996 3.990101 1.1672016 -2.4119027 -3.475192 -2.5298455 -5.544951 9.05986 5.8440723 -7.8196516 5.7984705 6.9892874 3.6251662 -1.429348 2.4172826 0.19094944 8.166222 -7.8909674 0.4584777 -6.1723313 -1.4588387 -6.9388995 1.9700547 3.2742572 9.514681 -9.089261 -5.4891815 -3.0521698 5.6925907 6.7223964 -4.7053375 2.093546 5.462349 10.464417 -0.4126647 -1.3184685 -3.4509904 -2.9910204 4.66369 -0.014581025 3.2713318 1.0614542 1.2067299 -9.451667 3.106402 3.2930112 1.0422474 -7.1969223 -6.626473 2.782915 -4.345124 -4.1820045 1.1243055 -0.36653227 5.454974 -8.506787 -8.41473 -7.7286396 0.5299827 4.50889 -4.283361 3.3706014 6.469741 3.1849804 8.377138 3.3760095 0.10831833 -8.726439 -1.0350237 7.718339 -10.08758 11.788296 15.248009 -1.2733566 2.2139611 13.371245 2.467904 -10.169073 8.550044 10.052982 -0.8340077 -4.707028 -3.2757673 15.589397 0.45902187 -3.4393473 -3.3175573 2.4644666 8.383716 15.579697 -15.1562395 -2.5166488 6.713601 -10.16473 0.82603955 6.8047986 -3.1879685 -10.5191555 5.0595913 -2.227254 0.16632114 8.872808 5.212904 8.194657 -6.8514066 -10.160533 -0.48022056 -4.7972484 -9.075688 5.0977426 -8.173393 18.188726 4.005119 -5.4903407 -0.8410461 -2.947846 7.418983 5.4300976 0.3049538 -1.1899878 -5.364556 16.641218 11.628669 -15.250302 -14.641947 8.807572 -3.442023 -8.751155 4.5205736 8.284856 3.5976217 -3.8454883 2.5863452 4.160259 7.4879336 11.303031 7.261924 2.9552417 -6.3997507 -4.37175 1.0988737 5.2095733 3.8160498 1.5252006 -2.6343696 -4.1678567 -8.576912 3.0536625 7.191287 0.04554856 -2.9683414 5.652316 2.4134474 8.00865 6.1571827 2.3202615 2.1742156 0.53729403 -0.95343685 2.4599702 5.713914 -9.499974 1.9309205 5.1917367 -1.6699623 0.504713 -0.19392067 -7.1768527 4.0500917 -13.176597 1.0420783 -0.90874696 3.3424401 -7.930578 4.9510646 2.1228006 6.814713 -7.8765364 -4.3807025 2.3000345 2.0060291 3.8719368 0.7160751 -2.7305062 0.18493271 3.8033578 -0.07612881 -0.32298663 -2.2935696 5.30041 -4.7759695 -1.6198007 -1.6682171 -6.657268 4.2983727 8.644127 7.6638155 -0.63801193 4.458763 -5.022426 -1.7090923 9.671965 -5.536553 2.6765325 -1.2925857 1.0394827 -8.1503 -3.0559425 1.9583763 -0.3179326 0.5520598 4.685699 5.497592 7.867188 -2.9809103 -0.6138827 -0.57350135 0.8620746 7.7497945 13.656502 -2.355873 0.66069704 3.333522 -2.6455734 -1.0169334 -9.386133 -1.9109335 -2.6876507 7.1580076 11.251161 -2.1883626 2.1919794 2.2963815 7.4225082 -1.1380005 12.636225 -1.6017131 9.678149 -6.797064 -2.3022182 -9.805423 1.1290206 -0.7292848 5.9689865 4.565921	Leu-Ser-Ser-Tyr is a tetrapeptide composed of L-leucine, two L-serine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-serine and a L-tyrosine.
123694	7.934408 30.823467 3.0102856 0.34043145 12.278101 -37.931343 -2.9930902 20.827953 22.29452 12.199536 13.766159 -20.13991 -9.464319 23.694653 11.106117 -4.7280974 8.790439 -2.833279 -44.99378 20.408962 -21.632908 -18.356684 -30.43066 -7.067769 -21.878962 2.7389982 -7.1187677 18.157946 -1.8810127 -15.791338 2.9788795 7.8500347 7.43361 11.087896 30.122595 0.63149655 5.861863 18.168242 4.802753 -12.450797 -17.738811 9.2462635 -9.544402 -11.043266 -20.430552 1.025971 9.03112 0.97068304 2.8920214 9.444272 24.676245 -8.887783 13.685054 12.6325 23.249542 -8.275656 -5.2187004 -4.4646115 -17.296314 -16.527248 4.066906 -10.509641 12.892496 15.1461935 -10.758518 -0.29743692 3.5942767 2.3130274 8.150293 3.8838675 3.2460427 6.5930223 -28.18945 10.239969 0.7707077 3.6283543 -26.312756 19.751413 5.8049583 7.0722213 -4.5941257 -11.682876 0.87549704 7.8490973 -4.7266426 0.76080424 23.300213 5.306507 16.423897 -17.351267 -5.7865095 -8.712627 9.0211115 -3.5079293 -11.063101 -1.7200575 19.91084 -4.954533 9.319248 -3.2336183 14.13437 8.113617 -21.793528 -0.25279266 5.926876 -3.1655993 9.29705 -1.0704318 9.491201 23.546505 -20.256422 -1.5712306 -6.105625 -5.54675 28.3765 -4.8792257 -3.2515187 0.24893746 24.889402 11.990688 23.552465 -0.6966895 -42.506145 2.7312658 16.580635 -26.105585 40.67635 17.140345 -7.273328 24.095213 7.1548786 8.524357 -25.402367 24.696148 43.274857 3.2091541 18.622828 -1.4812264 29.852737 25.545322 2.5758948 -5.670308 4.6363516 17.291458 34.359005 -18.377758 -7.695809 37.89901 -32.796116 5.119049 26.124353 3.1257567 -38.52467 0.67154306 -6.831866 10.647955 30.183441 27.130987 26.426874 -13.253211 -11.032089 -0.21287078 -35.476997 -5.359841 7.410475 -18.870476 48.121315 9.821159 -12.842591 -6.8069916 12.508671 8.40493 22.879631 -13.681747 0.087357864 -6.5361342 23.284428 3.4860573 13.173422 7.843914 -10.331837 -0.7005325 -4.520602 -9.498109 18.863598 -3.0577757 4.0323887 -10.03036 -0.42035276 -12.649637 23.272226 9.055051 4.9188185 -3.5348444 -8.81157 9.814709 -0.28345242 -12.777231 -8.711966 -3.1381795 -5.6446695 -11.580847 17.779398 22.513481 12.436961 8.91751 -0.8174519 -10.177964 16.347672 20.280127 6.552137 6.1935077 -4.2909617 14.875933 -5.739002 17.082146 3.9257636 14.861599 14.05294 -5.695763 -7.8064337 -28.806587 -8.281836 8.569538 -11.571689 -19.460432 -8.211027 -6.171239 8.63555 -8.624947 -1.5406108 15.823971 -0.42615756 -0.2961253 -6.406891 -0.09184283 21.606707 -6.272546 -8.119618 -10.0886965 3.3042858 -9.07302 -6.9337707 -4.40824 16.879086 -3.0381303 -0.9671015 -12.099804 0.21215783 -8.40868 11.109947 10.027889 9.782252 1.8671155 4.2855473 18.464306 -5.5641603 -30.800571 -10.305597 -1.7472677 -10.384508 -6.7827277 -1.564528 2.6228814 6.122176 -8.5146 5.2705584 3.9468277 1.2755109 -1.2870057 1.6663809 12.049922 13.9351845 -13.216878 32.94497 10.282093 2.3245213 -20.182768 -1.1883655 8.855937 11.116285 -14.756395 -8.634282 -1.2818762 9.07897 -23.377886 -0.4040891 -14.546468 6.727347 -10.249341 8.641523 -8.714866 16.620527 -11.39185 4.205212 -15.670251 -10.23049 7.350507 3.9382558 8.42437	P(1),P(6)-bis(5'-adenosyl)hexaphosphate is a diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. It has a role as a vasoconstrictor agent. It is a conjugate acid of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-).
643684	1.9246418 4.3320227 0.6140997 -5.4105206 0.0931007 -4.221602 -2.471143 4.3012176 -5.7365813 4.0050697 5.180329 -7.5399103 1.2461098 -1.3274837 -0.68161803 -3.5198371 0.3165689 3.931846 -8.392237 0.7656085 -4.2171655 -3.5351324 0.19418003 -10.439331 -2.8994265 5.7628717 1.521588 7.673238 -5.0837955 -5.2592764 0.046482712 -4.2302613 -1.3556621 5.598322 6.5883107 6.0344453 -2.8293567 10.232555 -1.8396245 6.4338403 -1.5487872 -6.352088 -0.71658134 -1.5805049 -8.705543 0.9912845 -1.7247026 2.7020357 -0.9119958 5.551914 5.4277306 3.8808644 5.00293 5.2399244 3.2322195 -5.174683 1.1736264 -0.27043283 0.85985464 -3.5178435 -0.73200834 -9.710948 1.6605588 10.644532 3.989488 0.35470015 0.74193376 -1.4026463 3.0386708 -2.9718335 1.5499672 -0.43008894 -4.3045626 3.9616768 -1.6884059 1.0089453 -1.4035629 5.5611286 2.2508502 1.5119193 -5.300445 -1.3353803 1.5349596 6.614911 1.9839697 -1.5946087 1.9628222 2.2561986 9.9503565 -4.9523377 1.8919414 4.626781 4.988026 -1.2029657 0.3524652 0.16054629 0.11289975 -0.3108772 2.9365427 4.7005897 4.1925526 2.7444782 -5.1873174 -2.0127864 -6.1834598 4.524447 -0.59116155 2.1782136 2.6649263 7.009697 -4.1109815 2.85131 -8.114435 -2.6242702 0.07364693 -0.4576719 -2.3475356 4.8508716 4.7619753 8.04217 9.037505 3.0220337 -3.612581 -0.2021173 3.4713933 -11.517333 6.104491 9.817245 -1.8127526 5.3852067 9.722903 -5.2449255 -4.1235423 2.6850204 6.060242 -3.277692 2.7474759 2.1692457 12.10428 0.0825693 -5.3448243 0.589746 0.6745156 5.0853486 8.802071 -13.19533 -3.9647956 7.8422103 -6.77753 1.3332672 1.1444085 -1.3315122 -7.9360876 3.0281904 -2.9399476 2.3732753 4.5051956 8.718929 11.990532 -1.0509912 -9.249433 3.009421 -3.2407188 -6.049768 6.3015604 0.30298585 5.257403 7.2290897 -3.768322 5.6452184 2.2979033 7.553201 -0.52136755 1.2139161 -2.0483544 0.31909704 11.5337 4.756709 -8.933296 -9.846828 1.5551409 0.79373366 -5.187893 1.4471451 6.835251 3.907536 -3.1245599 0.1143105 4.5572424 7.399778 2.440555 10.624437 -1.7888396 -1.3344989 0.3059509 2.6614523 2.776854 5.120756 4.316645 1.1241056 -4.1504683 0.12925065 2.6244788 2.5154428 1.8383749 -6.01564 0.7620633 -1.2977078 1.6661549 0.42928138 -2.1877685 0.9054717 4.5208135 -7.8007874 1.9146918 -1.8686174 -4.9101267 -3.1852207 7.2246604 -3.8253539 -3.0397043 6.163771 -4.234878 4.753973 -15.256903 2.2161465 -5.0849767 1.5022936 -5.36327 5.954554 1.3468329 1.5833017 -3.5380015 -4.4850836 1.9429303 -0.17579469 9.188642 -0.6177408 -4.8881083 -1.5973277 -1.4009355 -2.0858328 2.2722147 -2.069832 3.327927 2.3255959 0.36964685 -1.8188885 -4.3074427 6.5977554 6.5990715 0.12743865 -1.4423522 2.8902833 1.0650225 -3.3400972 7.1367345 -4.881942 -6.153914 -3.547853 2.3183305 -5.2513375 -1.4498159 -3.5396447 3.4335804 1.3958848 2.997224 -5.4929166 6.839214 -3.2099624 -3.9515367 -2.7133653 0.6486052 2.3327048 1.2286788 9.241498 -3.1598873 -2.281436 5.208046 -4.03421 -5.9550557 1.4198204 -1.5656792 -1.1142973 7.3305993 3.3247862 0.6277708 -1.2640566 6.2089806 4.797323 6.5735025 1.3758804 5.5858154 -1.6188902 1.9980787 -6.2070656 3.7518728 0.44584185 3.6093166 4.268111	Ricinoleic acid is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate.
273260	-3.0983672 2.1470013 -0.35468867 -3.272267 0.477213 -5.351607 -2.0393438 1.9879832 -0.7624931 0.16607627 1.9724426 -3.3004167 1.9021028 1.4444065 1.2454411 -1.1217905 -0.71960974 0.45825988 -5.7978506 2.9384074 -3.9586227 -2.546534 -2.2499008 -3.298229 -1.678474 0.50786626 0.8538693 2.49368 -2.3465827 -3.6791906 0.26906186 -1.8137065 2.0965366 1.999673 0.83337706 2.4236538 1.2794497 1.9817303 1.9528223 3.097599 -1.2156166 0.08619115 -0.90225196 -0.6624838 -4.1091714 -0.6547823 1.5183392 1.138794 -1.0520185 3.200601 2.9183085 0.61210436 1.849469 2.7518895 2.9554672 -1.1611623 0.8218416 0.14350367 -1.9544766 -1.4374964 -1.046269 -1.8651965 3.2163763 2.2055976 -4.0236855 2.555094 1.3930454 0.57984257 0.7841308 0.26583773 0.23954853 3.4450011 -3.8477511 -1.344964 -2.4961257 0.9073224 -4.414273 -0.69783986 1.4232197 3.9716222 -2.0908127 -1.0077467 0.22250725 3.1243477 1.3816073 -1.3713036 2.5799365 1.386118 2.6930277 0.34503216 -2.1448967 -0.28562826 -0.79699945 1.8329532 -0.87573594 0.6333457 0.4914379 0.6555439 -3.9342535 -1.2779794 0.34058034 0.49472475 -3.201021 -3.3875325 0.91920984 -2.4550176 -0.45440367 -1.1255889 -0.42094022 3.152185 -1.674541 -3.7914317 -2.50049 -0.18579724 1.9602479 -2.3838096 3.026186 3.5797029 3.2023585 3.6817298 1.3046234 -0.20645899 -3.4181683 -0.44613653 3.7310836 -3.6747227 6.322543 5.3584228 1.0908823 1.7035017 4.802169 1.9344938 -5.695266 3.6648498 5.6257567 1.0169969 -0.892685 -3.0820398 8.373403 3.5450065 -0.40797746 -1.0192562 1.5609336 4.825802 6.0617104 -7.5541277 -0.12740026 2.091716 -5.4176955 0.73182887 1.8899884 0.669257 -6.8417263 0.34148753 0.170813 -0.95486104 5.1235924 1.1780969 4.2185884 -3.0846221 -3.8890676 1.8787191 -3.015582 -3.7883897 1.4426519 -5.981314 5.8385096 2.0543625 -2.5191722 -0.049624316 -1.6988711 1.4501847 3.398117 -0.35677648 0.46826577 -2.7520463 5.862562 4.667373 -3.296052 -4.9006934 3.4460182 -1.9603373 -2.8349133 0.96884996 5.2505703 -0.19758338 -3.6577892 2.0036094 0.80859995 1.5152259 8.386938 3.5660017 1.2425122 -2.8788168 -2.005348 0.09658213 1.0190041 -0.16959426 0.49308413 -2.4713001 -0.33350673 -4.0749273 1.791111 2.0281575 -1.9305593 1.3527807 2.9214392 1.5255939 4.1060867 4.1306825 1.4087882 2.397577 1.5286461 1.2059938 3.444944 2.4132876 -3.5354826 1.3827168 1.339088 0.10329383 0.74874854 -1.2750744 -4.3499646 0.6970383 -4.9182553 0.06793884 -0.047662243 -0.13070235 -1.4882313 0.43206537 -1.8939266 2.6093209 -2.4680295 -2.1974046 1.8418707 1.9696667 1.0577359 0.6182605 -0.40546265 1.1390857 2.2618454 -0.6858548 -2.1877391 -1.0677332 1.9702971 -2.8192065 1.3249202 0.26688927 -2.5865977 1.140499 3.7785718 2.7248707 0.15493181 2.1050572 -3.4821029 0.9191508 4.0972786 -4.349162 0.87268007 -0.9673182 -0.42118803 -2.825162 -1.6270279 0.67624855 -1.9833941 0.039461568 1.1236702 1.5479943 3.261329 -1.242834 -0.805894 0.690737 1.8551667 5.378961 5.410001 -2.90873 1.0798409 0.872486 -2.1565428 -0.972388 -2.469538 -0.81702155 -0.9236189 2.8198133 4.43026 -3.1098661 0.88200295 -0.04280226 2.1186721 -1.8173168 6.5098953 -0.59113586 2.788897 -2.9414537 -1.3551428 -2.7398114 -0.32246077 -0.33892968 3.245228 1.0639361	N-acetylhistidine is a histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is a histidine derivative and a N-acetyl-amino acid.
22162	0.951643 6.2167563 -1.9673585 -2.789736 -0.9557337 -2.8075855 -5.3675127 1.4453361 -5.765812 4.9704432 5.724193 -4.351373 -0.0679239 4.207859 2.343314 -0.21673316 4.011963 0.15624055 -7.248999 3.7786334 -3.5041413 -1.5631361 -3.062635 -3.8748872 -2.7115195 1.2823173 -0.7575463 7.5552483 -0.22415644 -7.067257 1.5853307 -0.55810463 -2.1688213 4.708523 5.3466105 0.28948513 -0.48144215 6.467517 -1.6840994 0.014450662 -5.127228 2.0823646 5.3865633 -3.479784 -2.5065422 -0.78481495 3.0388062 -3.0902236 -2.2003782 2.8951297 5.4760685 -2.8818696 0.84379154 -1.0691948 -0.6301518 1.8718827 0.0067175776 0.50902915 -3.576525 -0.5462894 -1.4154238 -1.652232 0.70320284 9.003206 -1.6745379 2.3171005 -0.86492133 -1.2954675 0.18591386 0.39293462 -2.5936856 2.9451988 -3.6580482 1.6625391 -0.34250364 -0.6659825 -0.7390692 7.655725 3.9888103 6.1919894 -2.9502072 -1.4398376 -0.27105838 3.6715453 1.117706 -3.8890579 3.356132 -1.0609096 10.35801 -1.4594638 0.60891205 -2.8549874 -3.5158134 2.6298347 -1.6348319 3.6959777 -2.81412 -1.1838704 -2.0902932 0.59932435 -0.2732655 -5.020424 -3.3476572 -1.1534685 1.3104981 2.6161833 -1.978485 -5.414448 -2.545849 3.7882934 -3.9354687 -1.9757947 -4.0670967 -2.184756 6.52668 -2.9279897 1.5874606 2.587005 -1.0805764 5.0796742 0.46751684 2.2554224 -4.741463 -0.4656513 5.777906 -8.865034 6.586218 5.024839 1.4328315 3.5939567 5.576402 -0.098845884 -10.273433 4.9587865 5.711767 3.0270038 -0.35510623 -2.4714665 3.6886568 1.5387053 -4.570437 0.94791013 0.047346942 2.49151 4.7953897 -5.906552 -1.6904892 3.5137117 -3.718093 2.66083 2.8668544 -3.3311126 -7.527602 3.6259654 -0.858891 -0.91094923 3.1852524 0.9165695 4.075609 -5.8670645 -2.75269 -0.5255166 -7.031413 -2.8051734 -1.0512729 -2.4894576 10.598409 6.0232525 -2.6288292 -0.33958617 0.12002254 1.4624763 3.559553 1.8142936 1.1883552 -3.9533918 3.7446446 3.200297 -9.595423 -2.5470793 3.335858 -0.016668452 -7.3156404 0.9720457 4.5736856 0.50107336 -4.2806296 3.9856253 -2.8538191 0.7482346 6.5659256 2.7405024 1.9877394 -2.744797 -1.3191862 -2.3803346 4.6788917 0.2144108 -0.21652575 3.0091748 2.049083 -3.87752 2.426305 3.6813662 3.8772624 0.13788764 2.5421941 0.7544538 1.8288407 4.9488015 0.0016013533 1.3923879 1.1603589 -2.1672966 4.7931557 1.9120331 -2.245207 0.9156563 0.9609072 1.4888597 2.4891956 -4.3971925 -3.8726807 -2.404195 -6.589197 -2.6192992 1.2019 0.274499 -0.6565945 1.5223955 1.1951936 4.0271993 0.4344761 -1.325652 -0.08381347 4.277161 -2.1327176 -0.42229784 -1.3467103 -3.5525384 -1.1310256 -1.8087742 -2.6586943 0.017120792 -3.870808 -2.3426044 0.8578249 1.5683657 -4.998169 0.95298 3.3715668 3.0286865 3.6487012 1.8209862 -2.406016 1.3487039 3.0818038 -5.031806 1.833132 -3.0423996 -2.2880023 0.48649004 -3.8751757 -0.36403698 -1.9543324 -1.0746675 -0.4130497 -1.0681282 3.4366307 3.4372165 -0.09598231 -2.2978497 0.27621692 6.899467 9.41006 -3.7499893 -2.4417565 0.61380404 -1.24966 -4.311825 -8.8877325 -6.9402976 -5.118767 4.122899 2.3152883 -2.6266015 2.6002474 -2.4776387 4.5926976 2.1754467 2.4589844 -0.08472653 6.8865175 -0.95933783 0.23032224 -8.325526 1.3445826 1.0416348 2.4446006 4.0800896	Cyclopentolate hydrochloride is the hydrochloride salt of cyclopentolate. It is used to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. It acts more quickly than atropine and has a shorter duration of action. It has a role as a mydriatic agent, a parasympatholytic, a diagnostic agent and a muscarinic antagonist. It contains a cyclopentolate.
9307	-2.386232 2.0379808 -1.1245422 -2.615042 0.15443538 -5.5062695 -2.5254235 1.020983 -2.013245 0.780514 4.82492 -6.413671 1.1302434 5.1103635 2.2369235 -0.5895623 0.9128169 0.23975167 -7.9862704 4.3695946 -3.242695 -3.2820418 -0.054355502 -4.6105313 -0.1244902 0.4677006 -0.57914466 4.215657 -2.1853456 -2.4283447 0.7172669 -1.4838407 2.895887 2.8517272 0.48713323 2.9469876 -0.2124792 2.0845873 1.1229547 1.4638098 -1.7268486 1.3801655 -0.56745803 -3.408118 -1.3056939 -2.297906 3.1202197 -1.6971494 -0.30907822 4.0222373 3.6140893 0.2943498 0.64807004 2.5740933 0.4627743 0.8105278 -1.8849907 -1.58432 -1.7468097 -1.6307626 -2.8580604 -2.3567693 0.3801289 3.7614052 -1.697155 0.33238742 1.3591613 0.6505436 -0.43989044 2.7494395 1.5774041 1.418773 -1.6977209 0.8695558 -2.1095383 -1.445037 -3.3119204 4.3470483 2.83614 5.036593 -1.5796436 -2.8377748 -0.11119744 0.71644545 1.7161026 -1.7449023 -0.73108566 -0.3131902 5.3966913 -1.1712745 -1.2434707 -2.491286 -0.18348543 0.9901671 1.1640402 1.4906533 1.10171 -0.07145752 -3.5106888 -0.07579182 1.480915 -2.1251776 -3.887411 -2.713719 1.5096297 0.35971496 -0.04615392 -2.6436327 0.7099472 0.37699962 -2.0763614 -2.6901026 -3.7088633 -0.58050644 3.0596335 -1.8069541 2.9182823 0.9422931 1.5075777 3.1304498 1.3646959 0.22883213 -4.0595455 -0.4129927 3.8528576 -4.253423 3.8591335 4.8696203 -1.9853213 -0.14964801 3.84723 1.2890662 -4.8898516 1.2052616 5.5468097 2.1942627 -1.6214298 -1.1628382 5.026392 1.8609079 -2.1170588 -0.19224116 -0.42643017 2.6824281 7.3392467 -6.400187 -1.841181 1.5517802 -3.6429262 2.1933498 4.7073526 -2.1735506 -7.564594 1.8079574 -1.5353333 3.018358 4.8524194 1.7066237 1.4412494 -3.4792168 -3.512787 0.0778427 -1.1585882 -2.8673322 4.20414 -3.6657531 7.9725823 3.257258 -1.5816954 -1.6730859 0.04280673 1.8111501 3.4120893 -0.8101538 1.0913677 -1.610348 6.1775208 2.0580244 -5.0250554 -2.6191182 4.2362113 -1.7849257 -5.4580812 -1.3561002 4.39272 0.62650406 -3.701156 0.89981353 1.0692973 1.7323014 3.8241787 0.73471314 1.8730257 -2.584516 -3.1603134 0.957981 1.3349786 -0.37810597 0.59485877 -1.9814055 -1.1985139 -3.7473116 1.3580354 1.3817645 0.22473605 -0.40971318 0.39526063 -0.36184204 3.741388 2.3228433 -0.42224792 3.0589428 0.21019523 -0.10572244 2.7093706 0.89444655 -3.0252686 2.3720865 1.9948672 -1.477505 0.89103246 -3.0078588 -3.9105103 1.3246567 -6.1485224 -0.34185475 1.6649406 -0.5331933 -2.0043163 -0.5271053 1.5234685 6.362134 -1.2219383 -2.6471364 -0.8244839 1.0837198 -0.24147898 0.23105898 -0.20987302 -0.99899465 0.47521585 -1.7619382 -0.90103674 -0.04742159 0.7291484 -2.4825509 0.49297965 -1.1008301 -2.405487 1.222223 1.3872025 3.7783935 1.0505171 1.2357515 -2.9364603 0.05215039 2.2460527 -4.33037 0.9298336 -1.8042827 -0.83642685 -3.9235532 -2.312854 1.6351669 -2.1586545 -0.014596865 1.1717246 1.0144706 1.4928765 1.2566607 -0.056721523 -1.3222878 0.96849734 5.0194564 6.1791086 -2.2240586 1.5925093 2.5009704 0.46559492 -0.8584475 -5.678661 -4.0677595 -3.174001 3.7837348 5.164733 -2.880919 3.1217818 0.48783904 4.0222297 -0.45959914 3.5379522 -0.45697558 4.414038 -2.512525 0.23795861 -3.1489515 0.7093877 -0.6760777 2.0463505 3.350136	3-O-methyldopa is a L-tyrosine derivative that is the 3-methoxy derivative of L-dopa. It has a role as a human metabolite. It is a L-tyrosine derivative, a monomethoxybenzene and a non-proteinogenic L-alpha-amino acid. It derives from a L-dopa. It is a tautomer of a 3-O-methyldopa zwitterion.
50942	-0.5591058 4.0693245 -3.0484257 -1.3200772 -1.3514558 -3.5687666 -7.2306213 4.1792965 3.0719159 1.4979496 4.1992183 -8.400484 -3.315024 11.91067 -0.15591088 -2.0796149 5.5613627 2.0922549 -8.018747 4.448596 -5.6382446 -0.09146392 -6.9926777 -2.1760538 -3.7279239 -2.8263988 -1.6754788 6.427484 -1.1164333 -4.518306 4.294869 -1.0815428 2.868522 4.4013586 5.9613256 -0.51080555 2.727096 1.8693461 -2.497268 -2.8719032 -2.1201217 1.3500781 1.4039552 -0.9788319 -4.4806757 -0.45296353 4.7823944 -2.4969978 2.064568 -0.059543133 5.2400527 -2.967929 2.2093024 2.8931158 -2.9943297 -1.1953093 -0.77081954 -3.1483502 -5.523201 -4.019983 1.524903 -2.8407073 -0.31404084 3.821953 -1.6787871 -1.1915836 1.1715726 3.521009 0.71816015 1.308562 -1.245455 -2.0935638 -2.0390468 -0.3426412 -0.9536088 -2.1360605 -2.6910946 7.673889 6.03401 3.9798272 -2.350502 -3.8878403 0.16986251 5.650914 -0.8534701 -1.9519299 3.0641792 -0.15335251 8.352242 -7.942567 -2.3954716 -2.4023232 1.9525852 -1.8910059 -5.3438144 3.740822 -0.44781607 -0.751276 -0.98387146 1.2046174 -0.7914026 -2.9386454 -5.374387 1.1889488 3.5691137 1.1155394 3.6332972 -1.3257966 -2.965734 5.8806596 -2.459476 0.15801206 -1.5131037 -3.1278205 9.177563 -3.6488626 -0.591519 1.7738433 6.4633336 4.7588224 2.799182 -1.1288369 -6.3909545 1.1123353 4.2006946 -5.104633 9.688286 4.723016 -0.4767689 4.498794 2.3593752 0.25620475 -7.898147 4.8340945 9.708803 1.0292935 5.1137214 0.25093657 4.209947 7.0647893 1.6469729 -0.85522693 2.6161249 4.370825 6.6299443 -0.9506427 -4.1804094 9.218999 -4.974451 -2.5366693 4.9828634 -2.4172823 -7.7420883 0.8872189 -3.490258 -2.1908476 3.973275 4.132664 4.8982825 -3.2655087 -3.0608883 -1.2883161 -9.929378 -3.0025854 0.9886099 -7.374108 11.009772 4.519658 -3.4532664 -2.5102146 0.7314724 0.37350664 7.728223 -2.4266403 1.2311997 -2.179573 1.3034558 1.5450041 -1.7077606 2.586806 2.1792543 -0.5529028 -1.7612146 -2.0475194 5.190194 -2.8260732 -0.665562 2.9083803 -0.11049658 -0.31091684 8.170334 -0.8271416 0.21531394 -0.41758278 -1.2750239 0.7900145 -1.8605909 -3.3106313 0.16735432 2.260312 3.704544 -2.3675423 -0.1767134 2.8899784 1.8849533 4.127565 4.283266 -5.3500032 3.6403568 2.2692654 1.8984077 0.8913796 1.3204621 5.98006 0.67750794 3.8457007 3.4997432 1.3182597 -5.868401 -1.109944 2.1855006 -10.876756 -4.5278745 -3.3891797 -4.014967 -1.5600985 0.99864036 -4.792093 -0.45314854 -3.7583156 -1.1515808 2.507059 0.6026155 0.7501554 0.6018846 0.3540331 0.74217415 2.321434 -0.3816015 -0.3031406 -0.097075656 -9.307189 -7.3941073 -0.07153523 2.3860252 -0.08924594 4.0900817 1.0585908 -5.5709558 -2.147695 6.428168 3.7935476 5.7791157 -0.028146207 -4.0190363 1.9078351 2.719896 -6.275569 -1.3588006 -4.8709435 -0.7525115 -2.589374 -3.9247203 2.5438159 -3.2644584 -1.4617437 -2.3486373 1.8167044 0.88445175 3.6191761 3.4607744 -2.791054 1.2570595 3.695926 9.316543 -0.60460585 2.5616565 -0.6414424 -5.1458044 -1.7588681 -5.252955 -0.7573981 -3.8204181 4.128126 2.2202663 -2.807358 -2.80856 -2.4658496 1.0061083 -0.20299649 2.0993485 -1.1737238 8.754832 -4.9499817 1.6600177 -6.6358213 -0.7891256 1.6879758 -0.8676956 1.8025044	Doxofylline is an oxopurine that is a derivative of xanthine, methylated at N-1 and N-3 and carrying a 1,3-dioxolan-2-ylmethyl group at N-7, used in the treatment of asthma. It has a role as a bronchodilator agent, an antitussive and an anti-asthmatic drug. It derives from a 7H-xanthine.
91826586	-1.1484469 6.2945213 -3.9430234 -8.014112 -6.0149503 -8.031937 -3.8145292 5.873991 -1.4255004 2.5916414 5.274483 -7.153901 0.3237099 9.801722 5.6288633 -6.1610475 3.0945272 0.2290198 -12.8589 8.393006 -6.97615 -10.653585 -7.4650626 -5.638503 -0.36739698 0.7344263 -0.06023901 6.9297895 0.71372974 -6.519833 -0.2520236 -4.269623 3.493116 2.8009303 2.9033082 5.0728226 2.6252003 1.655911 1.5444908 1.9046376 -5.1026783 -1.4518832 2.403632 -6.8961196 4.150999 -0.76622975 8.545621 -6.802735 -5.4217505 4.7274055 12.460523 0.037421286 3.7017124 8.878853 -0.2607546 2.983662 -2.4156322 -5.010593 -4.33868 0.6567757 0.44433856 -1.6293716 -5.5831647 0.08175677 -3.2472165 7.7248535 3.848244 3.967202 -4.294447 5.090641 3.071786 -0.023921508 -6.5204186 -4.173255 -5.4967833 -5.2796535 -5.2214303 8.655795 10.664778 10.531964 -3.410996 -3.1070151 1.0732454 0.5019732 2.893165 -2.8807485 2.937839 -2.0399761 10.312014 -1.3752002 -2.0029404 -3.892523 -2.4467165 0.6729069 -2.4930253 5.813687 4.5963063 1.2128656 -7.3935723 1.8789608 3.9956279 -9.013397 -10.595532 -3.9141486 4.5760646 -1.7547792 1.4282442 -2.6036143 -0.29299492 -0.9990046 -2.6171763 -1.0339768 -3.9840333 0.04612857 7.8841605 -1.9596789 2.8842766 -0.75211775 5.026309 7.7803283 4.4528017 -4.3627863 -8.0504 -1.4144533 6.459379 -7.272411 6.1468825 5.400288 -2.2201195 0.20925651 10.564753 0.5664466 -13.323696 3.9882405 14.240205 8.134844 0.749447 -7.630259 6.939467 8.182986 -2.7555447 0.1545563 -4.600924 4.2267904 12.045716 -10.467991 -2.3986397 3.946681 -4.3304853 -0.3635388 7.4696937 -5.3472843 -16.834057 3.1003294 -1.633018 -2.1067917 11.062795 0.3351726 -7.036394 -6.309142 -0.6445916 2.6760716 -4.461481 -1.2988013 6.9394546 -8.652002 14.540164 4.4051 -4.841694 -3.5118163 -0.95938385 -0.056949392 9.76798 -4.124941 1.7999165 -3.2014942 5.816096 0.5261091 -3.818243 3.6183898 6.2813573 -0.60797286 -8.356129 -3.8740714 -0.5936443 -4.1336327 -9.408857 11.0194645 -0.54578036 -0.18377714 4.810387 1.6482022 0.10854566 0.10510062 -8.441988 -5.2218833 4.801409 -3.1778955 0.04317432 -0.14116609 -0.7569514 -15.349512 2.5753741 5.955907 -1.199986 -0.2818491 0.73379093 -3.9678767 5.046517 3.9828415 -0.7073104 11.146014 4.30438 5.432441 7.6383533 -1.1309129 -5.712242 5.1109548 0.2541838 0.9285483 5.5498614 -7.9318104 -6.203528 2.2278242 -9.511515 -3.2895164 9.775095 -4.8013334 3.9560702 -5.4047217 4.8261695 11.386201 5.0761566 -3.7627485 1.5794258 -2.0252779 -3.7167137 0.17811441 1.0982318 -1.6326966 -1.2417643 -9.823541 -9.937568 0.2103542 3.9962068 -4.42371 6.1039305 1.0965981 -7.293408 -1.3090216 3.219198 8.378998 6.1283765 2.2062578 -5.4876018 -1.318312 5.4985237 -7.8342686 7.745345 -5.784701 -3.6663985 -5.6010084 -1.279902 1.1053467 -6.1579456 -0.082062006 3.4853778 2.825607 4.1516566 3.380968 5.426109 -0.07328142 1.3901424 12.444838 10.973145 -4.6428804 5.4143143 6.0307717 1.3075004 -2.314849 -10.992465 -6.6714177 -8.630444 7.6028814 9.110334 -5.8752103 0.57503366 2.7386518 6.1465125 1.7754693 3.3268836 -0.5682586 8.632479 -4.072052 3.5599194 -7.808096 6.030208 0.68839556 4.0664315 7.76399	Erythrosin(2-) is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.
92136179	-3.0643604 5.221186 0.45161095 -1.6430712 1.1577268 -11.891503 -3.4902508 1.2899767 1.7329135 2.4954295 2.4838495 -4.7461233 -3.6514192 7.738592 5.276847 -0.8358074 3.4768212 -2.76503 -14.611978 6.146229 -5.4511623 -6.756033 -2.4673061 -4.9905305 -2.415741 0.6479254 -1.6842495 5.7553744 -0.32442552 -4.6388936 0.10128482 -0.9193885 2.9205322 4.1873245 5.703279 1.9134218 -0.259834 4.2464666 0.49048018 -0.029878661 -5.9666724 3.1952121 0.36463457 -2.7370193 -1.089154 -2.1987443 4.690874 -0.57942164 -0.22056437 9.0918455 6.0126014 -0.7965325 5.1247454 0.17605752 4.0001097 0.13850127 -4.6293273 0.49684545 -4.239082 0.6828132 0.08052893 -1.8880792 -0.9025732 1.8675591 -2.8859537 0.8353497 0.07202591 1.4827446 -1.633312 -1.7437383 0.035382718 3.2932186 -4.353276 3.1814697 -0.90883464 -3.2737212 -8.59617 7.910942 2.717126 4.980097 -1.6311984 -3.9823248 -0.62217516 0.002889514 0.39411548 -1.5885739 3.6967459 -1.7755986 6.146679 -2.991597 -1.7202209 -5.291053 -1.1427574 1.3718286 0.5310919 -1.0904795 2.3342988 1.6639813 -3.2771502 -1.4409256 0.41709673 -3.2554045 -6.5145783 -0.8351195 6.3362045 2.69559 -0.044728562 -3.718528 1.5500562 1.5345472 -4.2568073 -0.34078085 -0.59583473 -2.0905445 9.543709 -5.897151 1.0137053 2.2227943 4.33041 5.04685 3.6553295 0.6005625 -6.2847033 -2.5389593 6.988942 -10.972372 7.344403 6.281398 -5.44256 2.634005 1.7173132 1.9398465 -8.181827 4.9610014 11.354517 4.651203 -0.11264488 -5.405001 3.88994 7.993224 -4.3048253 -0.14677037 0.73121274 3.2724576 13.325254 -4.381373 -3.4226217 5.2173133 -8.044572 1.9764117 9.865954 -2.5349245 -10.554973 2.6791332 -2.1886091 2.2182474 7.4757776 1.5597181 6.4794827 -7.472342 -5.864572 0.108117506 -4.4492245 -1.4320371 5.6482143 -1.6940644 15.20465 4.960414 -4.971133 -2.8784738 3.021872 2.7770474 5.487039 -0.9753108 1.8506386 -2.1557186 5.441002 2.8869023 -5.049555 -0.026134372 0.56340146 0.5625564 -7.6572275 -0.9652943 2.5231743 -1.399406 -3.8483481 -1.3738469 -1.8106184 -0.51161075 7.0750566 -0.49799278 0.74482226 1.2122812 -3.0876296 0.05964297 2.8041315 0.29671693 -0.51375735 -0.5198103 1.9730132 -6.5720577 3.5214093 6.278342 1.8629737 0.99410826 -1.5784419 -0.7230369 3.8481424 4.5978703 -0.1111999 3.111643 -2.559102 -0.16516691 1.2053998 4.175088 -1.4896214 2.556972 0.41161847 -4.558101 1.3321089 -6.765959 -4.0688844 -0.11403261 -5.044791 -3.0830333 0.74459785 -0.19757777 3.393473 -1.2808939 1.7540988 6.873676 2.8652508 -0.9313175 -3.9037135 -0.55485916 1.8655405 0.547601 -3.2304804 -3.127283 -1.733244 -3.967286 -3.0161796 -0.32162753 2.2416148 -0.14750323 2.9845157 -2.6601224 -3.8937593 0.17693897 1.9136032 5.2200146 0.43225765 1.5368977 -0.39672673 4.0427065 2.2015355 -7.0982714 -1.7977973 -1.8594801 -4.859824 -2.3285496 -2.7677562 2.6449056 -3.8765774 -1.6926374 0.28979772 1.6293771 3.3790057 3.1468763 1.9813004 -2.1901834 0.9141928 5.6037326 11.421826 2.394416 1.7234653 1.462315 2.7105587 1.6246073 -4.183077 -7.000579 -2.0912812 5.1688466 4.8185897 -4.6032324 0.7325753 -3.4556308 7.695944 1.3232268 1.3949369 -1.029357 10.100729 -2.2883265 2.4115453 -7.046287 0.032401294 -1.9831795 2.9079235 3.48706	2-naphthyl beta-L-fucoside is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
12664706	0.7627924 1.9430574 -1.9555988 -0.61807054 -2.1285198 -2.0145345 -2.1108875 0.1625255 0.5506099 1.0852245 0.83906543 -1.8265495 -0.84291315 3.4240525 -0.5167814 0.14214103 1.8425626 0.05055225 -4.08079 2.1637304 -2.1476738 -3.135291 -3.619917 -0.95169467 -2.4521446 -0.014987968 -0.3908227 3.991514 -0.26513457 -1.0335264 2.2851539 -1.4080303 0.54644233 2.853101 3.448059 1.0378994 -0.48209938 0.10967407 -2.80859 -0.5902807 -1.9464643 1.2632438 1.6103822 -0.13459598 -0.98443055 -2.0972912 1.9338074 -0.11121897 -0.84695387 2.5622702 2.5864599 -0.8571087 1.5282449 1.0747429 0.14500788 1.4943086 0.73368454 1.0663811 -0.5330916 -0.5928948 0.9257736 -2.6605272 -0.12333047 3.3055925 -0.5343651 -0.91770524 2.489568 2.0056047 0.09324368 -0.41361228 -0.66257757 1.4771092 -0.98453724 -1.0179257 1.18603 -0.9711523 -2.2303143 3.9566422 1.8727654 1.9641466 -1.4940854 -0.6141244 1.213814 2.2202563 0.5684477 -2.2334018 1.4352696 -1.5639571 4.832183 -2.7730343 -0.6081631 -1.1508164 -1.3341653 -0.15099987 -2.5793827 2.3370283 -0.88942325 0.785516 -0.77660894 -0.17575808 0.5205502 -2.8324645 -2.924768 -1.3427085 3.6333685 0.6545791 -1.8731325 -0.32872134 -1.0003479 1.5315078 -1.386447 -1.6158372 -0.4845063 -0.4016416 3.5411618 -1.7492601 -1.0230857 0.66626644 2.920508 1.8593733 0.41375238 1.290043 -1.8639002 -0.23329677 2.591988 -3.6376317 3.6032984 2.9190288 -1.5620917 1.7684004 1.5057943 0.86525935 -3.0188377 0.57638913 4.3538556 0.1111548 1.6200644 1.6514928 2.2765691 2.3942747 -0.16407388 -0.9043963 -0.76599383 2.200569 0.5947893 -1.6164318 -1.0419985 1.5984023 -2.0610294 -0.8948038 -0.4032751 -0.67315185 -3.651649 1.1657217 0.49608865 -1.1372206 2.7880435 0.8500773 0.8600875 -2.1753051 -2.4671285 0.0942794 -1.84218 -2.1758134 -0.43440974 -0.7935507 4.063513 1.3520714 -0.5310131 -1.9949844 -0.66562057 2.461625 1.3134884 -0.7036893 -2.190921 -0.5512051 1.1954763 3.1614707 -1.1582811 0.6597097 -0.93507123 0.37055907 -3.054662 0.2938448 1.145703 0.09622151 0.98543763 0.35964662 1.371417 1.1418571 1.4154292 1.6348435 0.71295685 -0.509107 -0.38886964 0.8129443 1.6180283 0.54190964 0.51493776 0.33152306 0.52525276 -0.28151524 1.1460992 3.17392 1.2779707 1.0878849 0.49137127 -1.4862094 0.68464416 0.37924126 2.4640005 -1.1241083 -0.046865657 -0.40641776 0.10207179 2.2693348 0.86503077 -0.90848845 -1.32678 -0.54510427 1.2684609 -2.4248002 -0.9784181 0.10802293 -2.067593 -2.0982652 -0.34320247 0.27817294 -1.3826265 0.14667654 0.5436524 0.19052052 1.6351736 0.11643365 1.4050838 -0.2665841 0.44644654 1.1356522 -0.7820933 -1.9858146 -1.1054153 -2.3916805 -1.7565424 0.095931575 1.663523 -0.42951941 0.49558526 0.34461316 -1.1717503 -1.5121744 2.5018373 1.6726888 0.11558111 1.8253677 -0.8974591 0.5314868 2.617391 -1.9536853 -0.74687386 0.035176337 -1.183512 -0.8211689 -1.7422945 0.8647811 -2.4227464 -0.5454414 0.67889524 -0.20098324 2.06865 1.1396389 0.45474154 -1.348675 -1.1702515 1.1363739 3.2272592 -0.36645132 0.8220896 -0.13244806 -1.4204895 -1.0252333 -3.6150365 -0.58694845 -0.7081415 2.8743687 2.2346413 -2.3653266 -3.307161 0.08895665 3.4879048 0.79928005 0.8892965 -0.74027914 4.356043 -2.0488923 -1.0364331 -4.765039 -0.18931544 -1.9462924 -0.26670623 2.2709856	4-(1-hydroxyethyl)-gamma-butanolactone is a butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a secondary alcohol.
739883	-1.9936832 6.061923 -2.862004 -3.949547 2.5375946 -6.2433605 -10.101551 3.162415 -2.843378 -0.2719169 6.0180945 -6.0927596 -0.26847517 5.772472 2.3785768 -0.63979614 2.088865 1.4937419 -10.850796 4.5770946 -5.8476725 -1.0779527 -0.30356863 -5.855748 0.3226493 -0.9196708 -1.8186815 5.8705845 -0.6549079 -5.3056946 -1.6326268 -2.2828739 5.106089 4.0052 -0.45971596 4.6661334 3.9451559 2.0036533 1.2280872 -0.5899788 -3.8603535 0.94182247 2.3473897 -4.025316 -3.280504 -2.247068 7.1464667 -5.4162498 -1.4275405 1.6744852 6.109091 0.52773345 4.9937453 3.3704617 -0.5815051 0.7731781 -4.1407228 -5.3651905 -6.1137643 -0.2929942 -0.12842079 1.0525923 0.44476265 2.7024748 -2.7682004 1.9135921 -0.3968169 1.6987247 -1.2332671 4.0797486 0.4331527 3.8118956 -0.77199805 -0.49550837 -2.4820797 -0.12806569 -2.1716628 4.415178 7.352154 7.6439543 2.6802785 -3.6733577 2.0689871 0.39467275 -2.6176808 -1.2263906 0.8408608 0.30891693 6.8549986 -2.1759717 -1.8338013 -6.486652 0.733467 2.4562976 0.28351656 2.7987583 -1.8456188 0.4738294 -7.47927 0.3360408 -2.0504482 -2.3810744 -5.38856 -2.2032933 3.3229833 0.096506946 0.5977124 -3.65339 0.54812646 3.208512 -1.0523477 -5.4680758 -3.8871377 -3.1003978 5.3254967 -3.552082 4.378434 2.919869 0.5527567 4.1922297 2.0775712 -4.7278256 -5.83365 -1.5106232 6.2140493 -3.6382966 5.868784 3.9786127 1.6055332 0.8810376 3.9861455 -0.79362226 -8.469229 4.922924 7.187336 3.9765077 -1.7083825 -4.5658607 2.104194 5.039659 0.5337703 -0.9674547 0.6862828 2.3014245 8.136077 -7.5795293 -2.6442451 3.9728067 -6.302741 0.5922725 8.3162365 -3.374718 -9.430721 0.76717794 0.101106584 -0.5494585 4.7624006 -0.7799364 -0.44763166 -6.719561 -0.55436283 -2.1446466 -6.3657837 -2.1296544 3.2232602 -5.862736 12.228677 4.0014887 -3.7613173 -2.462709 -2.0334973 -3.5602753 8.333861 -2.6322997 5.6290283 -4.337409 2.463982 -3.0347502 -3.9630635 0.6743178 7.437366 0.38313493 -3.347839 -2.005458 5.8790298 0.33986756 -7.587666 3.4454918 -3.2825572 -1.090415 9.9782715 -2.4991434 -1.2780526 -3.2061956 -5.4492936 -2.79869 1.4508424 -3.1966987 -1.6819329 -2.0900457 3.0852091 -8.553656 1.8944752 1.8975568 0.2444382 1.8969332 0.39821726 -2.888114 7.0737734 2.111144 -2.337551 7.5585737 3.586457 3.9947524 5.828721 2.2401106 -2.7370825 1.50246 -2.7930396 -1.9661937 4.4068303 -10.3512535 -6.953122 -3.9283102 -6.049086 1.0781329 5.849449 -6.4785604 2.4003174 -3.8878222 2.594818 8.317914 1.7231784 -1.2032487 -2.196418 1.2155881 -0.50892514 1.2444279 0.38128945 1.652464 0.6711713 -6.7791295 -3.4865944 2.1561987 -2.2409635 -2.522694 4.9739823 1.4551474 -5.7766542 1.2192754 3.0856998 5.6964564 5.213765 -3.314186 -5.6621037 -0.6576897 3.315972 -3.0591116 1.0045401 -7.0607233 -1.0274527 -1.128005 -4.879377 4.7641344 -6.993902 -1.8336943 -3.3315177 1.0546494 0.19026874 4.0757813 3.114407 -2.478859 2.2076619 7.788339 10.747392 -6.4232783 3.141668 4.723689 -3.054306 -0.32577044 -6.5622244 -6.8018203 -3.855146 5.5822496 0.9140082 -0.41509897 4.2381163 -2.4965358 2.0854816 -2.9275537 2.297711 2.9139757 4.1501703 -5.3493657 3.6068704 -1.652968 1.535579 3.4345975 -0.120977744 2.6065686	1-(2,4-dichlorobenzoyl)-1H-benzimidazole is a member of the class of benzamides obtained by the formal condensation of 1H-benzimidazole and 2,4-dichlorobenzoic acid. It is a member of benzimidazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a 1H-benzimidazole.
10365	-1.6666901 3.2574637 -2.3284132 -1.7343655 -1.0100856 -4.7245154 -2.708213 2.7765527 -0.23795897 1.6649663 1.2343013 -3.7556875 -0.07699336 1.9392518 2.2381232 -0.5166611 1.5882746 0.1961639 -4.543001 3.446217 -2.6223788 -2.9396546 -0.8612724 -4.254748 -0.3060075 -0.65829235 -0.6605827 2.5853949 -2.0727215 -3.6622438 -0.17030051 -0.45600954 2.3335679 3.5050733 0.7698815 3.870639 1.4327755 1.8075594 1.1703658 1.8354279 -2.2122617 3.2242463 0.18765669 -2.0435567 -1.475193 -0.7896745 3.2770934 -1.222225 -1.644098 2.327836 4.1612716 -0.3052362 1.5246664 3.1278543 1.1170595 -0.3942189 -1.7813008 -2.1722414 -0.88000244 -0.87367994 0.35642838 -2.5432453 0.23324083 1.626184 -3.3253982 1.6070998 0.6578196 0.64768535 -0.39593092 2.1290467 1.918707 1.756109 -2.6821342 -1.075428 -2.3858383 -1.0974321 -4.0560703 1.7934207 2.6816828 3.5260603 0.43023098 -2.826668 1.0189842 0.9169352 0.13836247 -0.7958625 -1.1301051 0.33850592 2.4540825 -0.9458204 -1.9509585 -2.5434058 -0.027973086 2.0222828 0.23908858 0.08753796 1.1290067 -1.652977 -3.4814975 -0.8691806 -0.963619 -2.6626465 -3.1709423 -1.9312735 1.480232 -0.65918326 -1.0925481 -1.6210511 -0.40278876 1.6065383 -0.16809931 -1.172281 -2.5428936 -1.9848907 2.5113533 -1.7912414 2.5404534 2.4846292 1.4332405 3.40306 1.2817523 -1.5636389 -2.589427 -1.2650013 3.3100042 -1.3653672 5.081241 2.8054442 -0.61171675 0.9453445 2.4389768 2.331038 -5.0251017 1.7539701 4.5439353 1.7297227 -1.0480415 -2.1337306 4.550689 3.9134045 -1.1465945 -0.5289388 -1.1713177 1.8613833 4.694422 -5.5390806 -1.9939729 1.696885 -3.6974561 1.784252 3.3495069 -2.380404 -5.103226 0.6559063 0.8242962 -0.3278926 4.0556393 0.6465628 2.1174705 -3.4219213 -1.9083428 -1.0517116 -1.6997585 -0.81819046 2.1260777 -3.8777533 6.0413246 1.4866785 -2.2672994 -1.2078179 0.56820124 -1.680362 4.2116766 -0.5641617 0.82326204 -0.73153365 2.8569736 1.8667207 -1.2247535 -0.1428493 3.3068783 -1.7559797 -3.2192025 -0.27857155 2.3198256 0.19850807 -3.305684 1.0699269 -0.7409879 -0.16020775 5.4465613 -0.85648173 0.92479575 -0.21766141 -3.0754175 -1.4428262 2.1329806 -0.41134006 -0.080372356 -1.9279869 -1.5319033 -2.9404423 0.31816196 3.730133 -1.4749616 1.3422635 2.5842993 -1.4944075 4.02647 3.254119 -0.0518564 3.6309154 1.5912842 1.1288996 4.4665523 1.0769875 -2.2316465 0.3878693 1.6260107 -1.349129 0.5537068 -2.4614296 -5.405861 0.17190613 -3.8096066 0.49644935 1.8699169 0.7491878 0.40303913 -1.863277 0.23845607 5.192443 -0.78161174 -2.3376942 -0.44556332 0.9516819 -0.5570607 -0.029358318 -0.13131693 -0.532848 0.35199976 -2.3966672 -2.797211 1.0842807 -0.40935218 -3.4398916 2.919924 0.7380888 -2.7674506 -0.44892344 3.6734724 2.258412 1.3790741 -0.68668544 -2.2400005 0.86784065 2.847648 -2.7826278 0.9232186 -3.1568687 -1.5479687 -2.6017406 -2.4684553 1.6526821 -3.7606869 -0.4257033 0.24386394 0.5621383 0.23904616 0.43076116 0.048773065 0.88330936 2.5316024 5.345528 5.064185 -2.1067533 0.6009162 1.1523792 -1.7687898 0.13543817 -3.0681021 -1.0501109 0.6409863 1.8247433 1.6605916 -2.8518336 1.745986 -0.54997313 1.0090083 -1.3335291 3.2699995 -0.7459434 2.624892 -1.7279748 0.01273004 -3.4972482 1.1183637 -0.2298111 2.2785711 3.2586486	Lutidinic acid is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 4. It is a conjugate acid of a lutidinate(1-).
92136126	-2.3686082 2.9047322 -0.98131144 0.83559865 -0.5333983 -8.527761 0.17904438 0.799435 4.2169323 2.3825357 1.2789452 -3.9158397 -3.7351043 4.1084995 2.2135735 -1.9612048 2.0449574 -2.3787608 -10.86814 4.694073 -4.013472 -6.7150707 -3.3603835 -1.8790218 -3.197003 0.8368728 1.1843559 3.3380072 -1.3632116 -2.2193751 -0.0735043 -1.205969 1.7505648 5.8310556 5.5529304 1.948199 -1.7851866 3.5818744 -0.82763666 -0.33397055 -4.174259 1.4694649 1.2747952 1.5238067 -2.9553297 -0.5243003 2.1576967 0.77681565 -1.6824111 8.04598 2.952461 0.76690096 5.0873785 1.3160446 3.3298533 2.403287 -3.6283693 3.0513792 -1.328598 -1.4143717 2.7609885 -2.6677551 -0.0944418 1.7766683 -4.1722755 0.3998461 2.6488712 3.6505857 0.2485216 -2.2036126 0.8997386 0.3395951 -2.2892387 1.048076 0.53158206 -3.91339 -5.768611 6.836107 2.0843096 3.4674475 -0.80829716 -3.6865656 -0.83841646 1.632156 0.9167657 -1.4697639 1.40784 0.9747649 4.519643 -1.607552 0.30391088 -0.8537011 -1.9151747 1.8604133 -0.8375147 -0.22778358 5.4354978 0.7948076 -0.86882937 -0.7588138 0.18244854 -0.32990694 -6.9967093 0.8792636 4.2301784 0.8539727 -1.362668 0.4100595 0.81621146 0.97436297 -6.378507 1.532939 1.9792732 -2.3307757 5.3620095 -2.710469 -0.49520686 1.8737926 2.4441752 5.9720635 4.5111866 0.18584643 -6.318638 -4.5469546 3.0735066 -5.785532 7.1672444 1.9793816 -3.9569652 4.079707 1.9568957 1.425687 -3.4292367 5.019304 8.421652 1.2066109 4.9243865 -1.7169901 5.0973086 5.398011 -3.270074 0.039524257 1.0616822 1.0603583 9.229449 -1.5975102 -4.489723 5.80081 -4.038408 -0.73246986 5.523116 -1.3115268 -3.827145 0.42851904 -0.38765842 1.2387053 7.860935 1.1430594 5.7486897 -2.156517 -5.316742 0.9044082 -4.5386767 0.57723254 1.8505087 -1.6799867 10.683424 2.4076855 -5.2631083 -2.512249 3.5510957 4.301993 4.728424 -0.7772138 -1.7259591 0.7738975 5.390653 5.631615 -0.86710954 1.0587018 -3.7146747 2.3682795 -5.0962205 0.10311501 0.6858099 -0.29650736 2.4252167 -1.4465301 2.1953244 -0.76256466 3.0958369 3.474089 2.7366312 3.1051898 0.036918063 1.7238579 3.1635242 0.87808317 -0.29472226 0.26119533 -1.4592054 -4.2858005 3.4417763 6.248978 1.8321639 1.7280461 -0.6590438 -0.09867115 1.5857477 4.2968388 0.7575765 0.14528435 -1.9171029 -1.2163633 -0.7685296 2.5977993 -0.6318494 -0.41615075 0.1982331 -3.1510255 -1.7961775 -2.7419717 -2.6245227 4.015794 -1.1179612 -5.51756 -2.7424686 1.9334582 1.6720144 0.611513 1.2159123 2.5118291 1.7176806 2.4825597 -1.5806553 -0.19311884 4.4058313 0.23549087 -4.6832232 -2.6720886 -2.6374083 -3.0614884 -3.0286782 0.30169195 2.3075054 0.7885033 2.1253626 -2.5739806 -2.1817966 -2.4233236 2.6165173 2.995661 -1.8912655 3.226129 0.20288786 2.4779837 1.3953501 -5.2239375 -2.3064563 1.2760283 -1.784633 -2.8815246 1.165401 1.1554043 -0.4708929 -2.6088088 2.9702108 1.4207741 2.470969 1.7528197 1.1179144 -1.1496696 -0.23879507 2.6780558 6.812082 4.6602907 0.34363347 -2.2788138 3.6337404 0.5524053 -3.2118402 -2.0540674 -0.0078652315 2.794279 6.8945947 -5.2202773 -1.1827441 -1.3661121 6.933647 2.7199776 2.9037905 -4.679062 8.545113 -0.91602945 0.1185264 -6.467448 0.6356453 -2.0126405 3.900751 2.8729892	6-deoxy-6-sulfoglucono-1,5-lactone is a carbohydrate sulfonate that is D-glucono-1,5-lactone in which the 6-hydroxy group is replaced by a sulfo group. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate sulfonate and an aldono-1,5-lactone. It derives from a quinovose and a D-glucono-1,5-lactone. It is a conjugate acid of a 6-deoxy-6-sulfoglucono-1,5-lactone(1-).
11657962	4.8922524 18.945312 3.2390666 -4.991806 2.69283 -21.911093 0.2744949 9.2591505 4.0642595 6.697436 9.839 -10.641599 -3.5331206 5.042794 0.28122067 -3.8858914 5.6245933 2.1402354 -26.739374 11.68807 -12.914354 -13.63396 -8.824937 -12.157258 -12.274586 5.837743 0.988349 13.256828 -5.91183 -8.980838 0.2940145 -2.9406323 -0.026187807 11.643141 19.419464 5.299246 -2.2882497 18.453161 -1.050034 3.7363439 -11.63174 -1.4674002 -5.9547963 -8.95042 -17.041235 0.763065 0.6095549 5.066159 -2.2260635 13.903444 16.938158 1.4640133 11.26202 7.3872766 17.17376 -7.0613527 -0.4361935 1.8210194 -8.978483 -8.113697 2.7899063 -15.844787 7.036979 21.474337 -0.45212752 3.3233647 2.4970055 0.13838357 8.352997 -2.0328205 0.1567083 5.285381 -17.489544 10.536238 -0.6359831 -0.18524449 -15.910329 13.6621275 1.9720992 5.507438 -8.79496 -7.820939 -3.1638782 6.2167215 1.2486289 -1.0456073 13.308773 7.0800734 18.510992 -9.21205 0.5356829 2.5734818 6.2014155 0.4805481 -3.5196211 -1.0263535 15.508118 -3.0833752 10.507397 2.6088526 14.229265 7.1687956 -14.87442 -3.8257933 -5.798514 1.4832779 2.6591737 -0.5044637 5.369536 14.62864 -11.834445 2.22674 -7.4800167 -0.254751 10.039353 -2.9138212 -4.6996083 4.247303 12.568181 10.197919 16.978619 3.9670336 -21.177052 -1.7357359 7.395217 -23.263447 20.299572 17.93739 -4.443655 15.400536 12.606399 -0.020846698 -13.941004 16.136845 24.858248 0.30119973 11.975388 1.0870672 24.025982 11.593528 -7.41299 0.38802096 -1.32175 7.3739386 26.002512 -20.87517 -7.345852 23.093685 -17.398594 5.425489 13.754932 4.0048795 -18.905802 1.8731575 -5.4453115 9.1288595 21.741524 19.986095 27.651014 -7.3867936 -20.350807 3.7787387 -17.378439 -6.132975 9.165883 -5.4612494 27.848412 10.82398 -16.09343 4.6510897 13.733894 18.76 5.790858 -0.5219932 -4.2013555 -1.8269312 24.296757 11.565847 -7.0373783 -9.010006 -4.398995 1.4839305 -11.045442 1.4216838 10.715025 2.3796828 3.289521 -3.4755607 5.22121 3.660254 7.2941604 19.217554 4.899275 -1.0987463 -1.0444086 5.6321864 6.655233 5.9259753 -2.2332323 0.9528327 -10.802354 -4.4385786 11.212387 12.922818 8.001268 -0.29933643 0.23560035 3.0220158 4.76152 13.6301365 -1.298953 -1.757035 -0.90857553 -6.939999 -2.7708359 4.612855 -8.196887 1.7570207 17.989496 -4.6922865 -9.042512 0.7172353 -6.0999002 12.469764 -18.089046 -7.0988393 -10.32931 3.861354 -3.7821348 4.2046757 3.6802022 7.6448727 -6.3942366 -3.9710085 -1.4948788 0.8877542 20.88368 -3.641711 -11.557691 -3.6370044 -1.1497562 0.25828862 2.7731516 -3.9904366 11.985776 -0.3533385 -1.5040185 -6.319728 -1.1789838 2.7605662 7.918961 0.28019693 -3.7182634 2.836078 5.545914 4.3902817 3.3707137 -18.236742 -7.704929 1.7571812 -2.1453226 -8.257906 1.1301507 -5.3396273 11.300114 -3.33376 4.840203 -4.6829147 9.47565 -7.201362 -3.4838 1.4720968 6.4448624 -5.62575 14.457572 20.117348 -7.079274 -16.772652 8.576669 1.3253262 2.4867148 -6.723158 -7.0302615 -1.8836354 12.924697 -5.123282 3.0179937 -9.143834 8.944427 1.5775907 9.992584 -5.86294 16.150448 -4.484912 5.2647657 -15.471325 -1.9654583 0.480942 10.09759 9.3017235	1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate) is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl It is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-).
71296185	10.140585 11.015278 -0.8915839 -15.28883 -12.437668 -9.741973 -8.621983 11.725332 -2.9227371 14.768684 11.129379 -18.325731 1.2193199 7.6786222 -1.6219782 -19.690306 13.646805 0.42597553 -16.502243 1.6088434 -11.10192 -23.267563 -15.483281 -12.906666 -7.897194 16.004835 4.793423 20.586367 -7.0891256 -23.609158 -12.701338 -11.499032 2.0611084 16.905296 11.069689 4.80883 -2.9447334 20.735481 -2.0606735 18.50268 -12.637037 -6.8904505 12.489702 -13.732223 -15.616379 4.7835846 0.7473264 -5.488024 -9.455017 2.0288904 15.638017 -7.2281103 14.336652 18.667793 9.710202 13.687262 7.803406 -6.140834 -7.1671224 -1.0256861 15.625751 -11.963743 -8.050938 14.441722 -5.547615 -6.09655 9.397479 10.750166 5.515484 -5.0373325 3.9537082 6.185948 -24.855124 -10.003276 -5.496586 -7.2972136 -3.4560757 5.648114 7.5678988 14.24988 -0.44451165 -18.723843 -4.301037 10.266061 5.016612 0.471154 -0.38866788 12.16247 3.0764625 -7.320337 -7.3886805 9.589276 0.9248917 -2.8181615 -7.8927927 11.7971 5.301254 0.51918876 -7.337304 -3.8959174 8.943717 -22.269361 -15.941267 -9.423466 -5.9327416 3.5859907 2.320459 -17.327234 -0.3131702 17.231342 -7.7423196 7.4483385 -17.030958 -6.538325 11.2484255 -1.7246344 11.719944 -12.280937 6.6740074 18.298462 18.615417 -8.234839 -10.866386 -5.334451 5.121853 -21.291368 18.488838 8.260738 1.3573221 13.646892 13.795478 -11.363832 -13.380106 0.26216066 22.93966 10.144073 7.0981426 5.096996 37.052666 13.134094 -10.153406 -2.3815517 -3.652731 15.169683 10.209743 -24.189438 -9.485187 11.752119 -9.525018 5.2865605 0.5574128 0.60994726 -30.431698 -6.918133 -3.7741234 -1.7032049 20.828693 16.122847 17.770319 -11.288299 -19.96939 10.863488 -6.6051226 -15.839421 -0.59841466 -15.214413 15.402464 10.23488 -12.09494 6.3862453 -0.08662912 5.1296873 6.116939 3.6161497 0.695957 -8.602029 9.167697 14.109019 0.61529016 -5.572574 13.083977 -1.8996112 -15.366336 -4.6188345 12.806487 -5.0679717 -23.465784 20.18078 5.387956 12.308985 28.689514 22.759304 -1.329238 -4.1998043 -9.626951 3.5045018 13.976272 4.5141797 5.7581234 -6.982802 -15.373478 -5.236203 8.6035 22.732355 -10.184048 -3.2052999 11.968602 0.7799687 9.730303 12.51722 -2.868618 13.310332 5.821885 -12.169323 20.02334 -6.7206993 -13.294638 -9.684288 7.431603 9.913571 10.023092 -9.688229 -14.982394 11.777964 -25.598223 -8.678952 11.359128 -2.5359175 -4.919186 -6.5189786 1.3985038 7.722165 -7.013316 -22.084494 11.170165 6.607041 23.521173 -7.732038 2.767264 -6.917669 11.44043 2.150828 -18.28766 1.4403106 -1.1484969 -17.26549 5.397626 15.305201 -4.4652286 -5.8103747 22.832869 6.86674 -11.758867 4.601686 -0.73768604 8.96858 22.631031 -8.49253 1.054627 -20.795084 3.7520242 -18.861036 -4.976756 6.8841443 -5.5130706 7.879024 0.99767506 -3.7784896 10.006054 -9.949282 -10.108223 12.269967 22.75279 26.77607 12.077821 -1.253788 5.5190096 5.462764 -16.811733 -12.849444 -15.722714 -3.3647914 -4.540782 -10.009778 11.5678005 -6.927869 -4.269128 0.47028685 17.157402 -6.989722 29.26741 2.483471 21.224005 1.123757 -5.0666986 -22.193169 7.9281654 4.1092253 19.14583 15.4173765	Cobalt-precorrin-6B(7-) is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is a conjugate base of a cobalt-precorrin-6B.
70678539	-4.3248825 9.605668 0.9911665 2.163947 2.3378134 -35.304775 1.8058571 1.460442 15.843132 6.849694 3.620275 -10.092632 -14.848524 9.892812 11.486227 -7.8337846 3.5648272 -11.027284 -35.807438 18.828562 -15.108014 -19.888332 -12.870167 -8.751531 -11.020068 1.9257418 1.1808249 9.494142 -5.153965 -5.454636 -1.3649638 -0.26229635 3.6700335 18.093576 20.596334 3.7801912 -9.683527 16.13277 1.1159453 -2.0272908 -14.446145 6.358833 0.75161767 5.744698 -8.163183 -0.70464516 2.8767903 4.1661887 -5.227136 30.295647 8.397788 1.0885012 16.813292 6.4691024 16.456093 6.8917103 -11.545188 14.055344 -7.4652004 -6.1631966 9.304014 -9.620787 0.37520003 7.3289614 -14.586443 0.8172556 7.1080685 7.716878 1.763647 -7.388318 4.7263083 3.384246 -11.134409 4.2904067 -1.560069 -13.5744295 -25.910473 20.179585 5.0634823 10.817543 -8.233063 -12.801742 -7.263682 7.4749904 6.256044 -5.422174 3.240515 6.597091 12.699768 -3.752608 -0.900778 -2.8261385 -6.655363 7.3925004 -2.602461 -6.2185106 18.02965 -2.1851075 -1.0166881 -1.4169598 5.409027 0.48254162 -21.758474 2.8843153 13.879464 4.7327394 -5.1050563 -2.3165424 3.5973244 5.6494412 -19.78425 8.4658785 7.367719 -4.772047 18.515148 -10.636203 -3.0760784 9.257692 11.073996 18.251497 16.061113 4.2179146 -19.059887 -12.940295 12.931846 -23.669554 26.484983 6.962902 -16.507189 11.392135 2.430365 2.0555375 -12.772379 23.987503 27.4037 4.429006 13.160637 -7.166053 18.540495 17.72926 -13.150576 -2.047604 4.9342127 3.7608342 34.39203 -7.7025166 -14.362111 23.205742 -13.83474 1.2475784 15.899206 -0.74642813 -3.321899 -0.94698274 -0.46726114 10.749076 25.58532 8.923661 24.409786 -4.2981815 -22.395178 0.9895932 -15.2937 5.2177935 7.0870643 -5.8674045 38.652252 8.439422 -17.727497 -4.33452 15.335894 15.055176 13.657249 -3.1310632 -4.63857 3.9637356 21.470621 20.004505 -4.3658266 -3.5020702 -14.370211 10.910873 -15.512369 0.03490655 4.386941 1.0488163 4.864995 -10.687027 8.26722 -0.97221726 12.141653 10.571797 9.00022 12.561021 0.027760096 4.876546 8.856246 2.1740465 0.5367686 0.14648429 -4.091074 -10.451619 14.056825 21.524303 9.156024 3.1518283 -3.116431 3.3608813 1.6911975 15.43835 -2.05852 -2.9263847 -11.665408 -3.6068363 -2.0629997 11.242616 -1.6529341 -4.193358 2.1929517 -9.5063715 -8.334912 -3.731906 -5.9923973 14.083381 -4.7955933 -18.214457 -12.772999 8.122219 8.136068 8.334452 0.13272111 11.006996 3.9453514 5.3539567 -3.4059052 2.5797756 17.686617 -0.28803504 -22.227135 -9.042962 -4.536462 -4.3315353 -2.6456757 0.4027639 6.1249776 3.032807 9.051748 -13.511811 -5.9860163 -5.1866813 3.6925635 6.933618 -6.878339 8.909792 3.4410474 10.930585 1.5164033 -21.637463 -6.565667 5.1078353 -7.6415825 -8.887361 6.491885 0.63231933 1.8284296 -11.599577 9.322442 9.792372 10.920083 2.206278 1.657567 -1.1051884 1.2483668 7.088735 24.228798 15.87674 -1.1480844 -11.477549 13.099291 5.168865 -2.9236822 -6.4161024 2.433052 6.0288143 19.814228 -17.461037 -2.2819831 -5.52656 20.973433 5.878112 14.003324 -15.203306 25.984009 -4.0568676 3.055355 -19.673609 -4.6894674 -6.2745147 15.844024 5.652282	Heparan sulfate alpha-D-glucosaminide is a heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a member of heparan sulfates and a heparan alpha-D-glucosaminide. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide polyanion.
7036275	-0.73511887 1.7361683 -0.39283207 -3.287157 -2.428709 -4.4685884 -0.42627195 -0.046809517 -2.0294032 0.7513631 3.1160448 -4.4342203 0.64549845 -0.67855364 -0.5069686 -1.7397457 -0.32144853 -1.6139134 -4.021876 2.1493192 -3.472114 -3.3506417 -0.80693144 -3.088424 -2.1464314 -0.16917108 1.9900045 2.7279277 -1.1662534 -2.9639146 1.1080207 -2.7236056 -0.8173889 3.762394 2.541352 2.7467763 -1.2488638 1.8431864 0.983239 3.5513685 -0.5034164 0.60518676 -1.4289029 -1.516748 -3.2011828 -0.94108003 0.18357585 1.3086493 -0.60703856 4.7363186 3.1301694 0.9942389 0.34735942 3.0874882 2.870087 0.09830491 1.7201189 1.5215216 -0.60577565 -1.6752094 -0.012597382 -3.2364156 2.7895775 3.8965428 -2.5513182 2.1433573 3.7657 1.6157742 0.45271182 0.22636685 -0.08958767 2.3298955 -4.5545015 -1.281213 -1.2961797 -0.68811274 -3.297591 0.84591794 0.5487125 2.5124347 -3.5347261 -0.8437556 -1.8333534 3.9121566 2.6894526 -2.634545 -0.27192417 0.9249481 4.3535213 -0.14824978 -0.3661036 0.2560833 -0.6315007 2.3931746 -0.46454966 2.5220404 0.9999856 1.1278466 -1.8014843 -0.15729295 1.6577109 -0.47783184 -2.2153835 -1.7652743 -0.5112515 -1.3839413 -2.781954 0.30869216 -1.2059764 3.1257374 -2.2660723 -2.676052 -4.032181 -0.076603845 0.7899462 -1.2236638 0.8719422 4.2218504 1.6764833 3.3071706 1.1310371 0.68788445 -1.2517438 -0.3409403 2.3146365 -3.2142766 5.8124776 5.014591 -0.7787245 1.0915403 4.4058433 1.3480315 -4.747485 3.8582687 3.1139934 -0.6123759 -0.7728872 0.54062176 7.5922766 0.65808034 -1.8303043 -1.529952 -1.1100187 2.6061442 4.246338 -6.285911 -1.1914004 1.8967997 -1.9535155 -0.08799282 -1.402875 -0.47373563 -4.647707 2.1648247 1.1138505 -1.3632551 3.080842 1.9682889 4.4593167 -1.761794 -4.729119 0.38088432 -1.5935978 -3.3401299 0.81469595 -2.2071762 4.975862 2.9911952 -3.6444445 0.66288465 -0.17035227 4.534849 0.98514766 1.9512737 -1.8054938 -1.7902446 6.0548944 6.543649 -4.551278 -6.051766 1.9342465 -0.44658378 -2.858354 2.6724968 2.8457115 1.0397356 -2.294075 1.4744296 1.8895973 2.885888 2.8639386 3.0918245 1.4626576 -2.3239467 0.88298666 -0.48761976 2.5558622 1.5351486 1.1537616 -0.50219595 -1.321518 -0.21687143 0.95132136 3.0189679 -1.513684 -0.7300084 2.6810741 1.1824892 1.6732574 1.9850632 0.9033489 -0.77327126 0.85631937 -0.17602442 1.8729675 2.4359708 -3.0988975 -1.1241344 1.9167613 0.51926357 -0.34532544 1.4512893 -2.931259 2.08164 -4.872947 1.0360546 -1.373636 2.28883 -3.1713576 2.6785147 0.6135932 1.5982983 -3.301231 -2.2202373 2.7241595 1.5888499 1.4632697 -0.3481509 -2.1855187 -0.33832467 0.15054852 1.959564 1.3288257 -0.75886333 0.67095596 -1.7019247 -0.37477586 -1.1262542 -2.9914165 0.17315632 2.9255526 1.1886927 -0.66369504 1.5191393 -1.0766184 -0.70770633 1.9160665 0.0076303855 0.5667758 0.32873222 0.6155861 -2.38656 -1.3873911 -0.049007725 0.19425839 1.5325854 1.269464 1.2807723 3.3310292 -2.1474936 -0.105574444 -1.5471469 0.62397015 1.6555864 2.7242322 -0.62398684 -0.53541857 0.36569315 0.46882865 -0.4236035 -3.1578174 1.9110835 1.0098606 2.3866367 3.8375626 -0.06091115 0.45906204 0.6174772 1.9948751 -0.28187048 5.519927 -1.2972506 3.1143353 -3.6277459 -1.869632 -4.9157987 -1.3511789 -0.4341983 1.6657377 1.5078583	N-acetyl-L-isoleucine is an N-acetyl-L-amino acid that is L-isoleucine in which one of the nitrogens attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-isoleucine derivative and a N-acetylisoleucine. It is a conjugate acid of a N-acetyl-L-isoleucinate.
24014	0.06647621 0.6847267 -0.8551301 0.4030998 -0.9753645 0.8478205 -0.45906508 -0.49104184 -0.47795412 -0.3859892 1.2767926 -0.05411853 0.22221862 -0.5048391 0.31325385 0.07831908 0.10642488 -0.45197457 -1.6763564 1.3855267 -1.2531247 -0.27645934 -0.14165676 -0.020171873 -0.968395 0.32021934 -0.98587465 0.5858436 0.9844287 -1.0575448 -1.0083153 -0.6149797 1.2924085 1.5306654 0.62052846 0.36828706 0.5889682 -0.016515031 1.1415243 -0.17743587 -0.8907237 -0.97561514 0.48879197 -0.80081517 -0.28292996 -0.13077238 0.9234081 -1.6696303 -1.0272328 -0.37907696 0.63393974 -0.06218294 0.996971 0.40946826 1.1241107 1.7646904 -1.0287379 -0.5244156 -0.82819647 0.09491002 0.54136777 0.16471611 0.31551838 1.1652378 -0.6695967 0.77990574 0.51954985 0.6215706 -0.23025948 0.26960224 0.014896733 1.5099095 -0.44297373 -0.72287387 -0.29957977 0.27449727 0.5447632 0.5922393 0.89497924 0.9145733 0.2871755 -0.31251276 0.27879465 0.5121633 -0.037596438 -1.1075239 -0.036994092 0.19760352 1.3339024 0.17834023 0.33237886 -0.74474436 -0.029208206 0.31420362 -0.65743923 1.1994941 0.002021812 -0.2600562 -0.6654638 0.020286324 1.46198 -0.2018444 -0.73781097 -0.38014817 0.2793197 -0.13578665 0.59201264 0.5233305 -0.2833272 0.9276295 -0.18572214 -0.17652512 0.07416686 -0.49704853 -0.5695951 0.48501444 0.03127043 -0.015732601 -0.41971987 -0.021277577 -0.14578164 -1.2477605 -0.531284 -0.04832032 -0.5263663 0.009722825 0.19026448 0.043783605 0.23796773 0.19408439 0.62749755 -1.2654095 -1.4123008 1.391377 0.8064909 0.2708118 0.9948821 -0.43597126 0.8619596 -0.41494167 0.7212272 0.7954493 0.086425334 -0.20738037 0.5629442 -0.9966251 -1.155854 1.2348602 0.13323432 -0.34415573 -0.06872526 -0.3144464 -0.06443827 -0.10351032 0.23416242 0.412932 1.3517269 -0.105929375 -1.4930956 -0.18374267 0.3885744 -0.38769585 -0.85262406 0.75137395 -0.19926703 -1.3402297 2.042067 0.76052874 -0.99129254 0.29581413 -0.66154015 -0.18808901 0.39973396 -0.35912082 0.7617714 -0.7880721 0.42353556 -0.97538525 0.088956885 -0.1443302 0.19620165 0.45305508 -0.3324032 -0.55491835 0.11052806 0.95410204 -1.516159 1.0079048 0.09389783 -0.26947957 1.2290694 1.2002504 0.10133983 -0.17331901 -0.2072942 -0.036636893 1.2680569 -0.9825103 0.10746898 -0.078685924 0.39197817 -0.93563193 1.2568558 0.45943746 0.25424603 -0.16258846 -0.4083923 -0.43170282 -0.14340937 0.20515263 -1.1008393 1.181464 1.181432 -0.13501735 1.6413362 -0.15671235 -0.8577564 0.5306398 -0.16636017 1.4558007 1.4741163 -1.76865 0.045765996 -0.11031073 -0.2531451 -0.16458437 0.09745154 -2.0146601 1.0575191 -0.025960458 1.3136749 1.0264974 0.7764337 0.596569 0.4871476 0.0982188 0.14829561 0.65367365 -0.42366758 1.0584602 0.070387766 -1.6158204 -0.34890115 1.1620505 -1.5300962 -0.720271 1.1645383 -0.042520884 -1.7963709 -1.0579718 -0.30008066 0.2176431 1.4568405 0.33916414 -0.22480288 -0.054376043 0.3279494 0.2921887 0.37868944 -0.4697587 -0.22434829 0.9390846 0.044067964 0.35716113 -0.43679732 -1.0849991 0.08867652 -0.33269244 0.67139286 0.29692158 -0.3498256 -0.37959906 0.40363902 0.94607234 1.3075792 -1.7699778 0.46948376 0.8463217 -0.5682874 -0.72381604 -0.7460811 -0.9003057 -0.8322642 0.67934525 0.5468524 -0.07465944 -0.5033485 0.17422912 -0.46447435 -0.087884426 0.5353583 0.076731 -0.32753545 -1.2444084 1.2463099 0.6822653 0.21980064 1.3599396 0.23338611 -0.38683346	Copper(II) chloride is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is an inorganic chloride and a copper molecular entity. It contains a copper(2+).
11970	-1.2129254 2.269972 -0.8847141 -1.8585598 0.29220986 -3.615907 -1.8623621 2.0846899 -2.092116 1.2854997 1.5941439 -2.8147898 0.9645288 2.8025084 2.1892302 -1.339793 1.9370226 0.42200997 -4.8138022 2.288265 -2.2752686 -2.0602052 0.19067726 -4.0409236 1.1286945 -0.40563288 0.010152236 3.3043394 -1.2453246 -2.3797412 -1.4190705 -1.0920705 2.1518888 1.7520102 -0.2577743 2.6347983 1.0786213 2.1067183 -0.23580159 1.5165341 -2.5638814 1.1832694 1.7516387 -1.8965337 -2.619215 -0.74973226 3.1984346 -0.7910518 -0.76953506 2.5973372 3.0895185 0.830878 1.8933489 2.3647866 -1.0517755 0.08455974 -1.7002603 -2.5627687 -1.8293003 -0.4801663 -0.3932119 -1.3480158 0.33391032 1.3321848 -1.2934626 0.88059944 -0.4893161 0.20384853 -0.6150184 1.91414 0.7799363 1.7222924 -1.1184976 0.3555038 -0.5575612 -1.5804638 -2.1567073 2.6511312 2.3090267 3.0675862 0.9993493 -2.4140458 0.2607585 0.20017567 -0.4473239 -1.1319863 0.22463465 -0.40648845 3.1569865 -0.7954097 -0.28760955 -2.0141728 0.38101983 1.1468027 0.66299736 0.86762184 -0.27591068 -0.095188096 -3.6174965 -0.87237346 -0.5635171 -2.1586008 -3.595776 -2.1492937 1.3678485 0.39089108 -0.4157316 -1.9085346 1.1749015 -0.10967855 -0.9856261 -1.9514794 -2.6262681 -1.4010077 2.0323918 -2.032001 2.953224 0.7292187 -0.01668635 3.1503563 0.64773494 0.053035535 -2.8690343 -0.8867749 3.0680077 -2.941764 1.5172286 2.7287643 -0.12594277 0.7345547 3.0441 0.46543667 -3.7311976 0.6410195 3.4271424 1.9496456 -1.3517876 -1.9295294 3.0321136 2.2224703 -1.5814972 0.28387004 -0.51083875 2.6468368 5.4466844 -4.5577993 -1.1433378 0.665269 -3.3744247 1.4350052 4.4332175 -2.9249394 -6.6391706 1.2103931 -1.3645589 1.0026567 3.0985034 0.87577 1.5734409 -3.3886247 -2.6349854 -0.28592026 -1.4375256 -2.132626 2.138382 -1.7994306 6.3400645 2.1327336 -1.4548906 -1.0189966 -0.18240939 0.4103816 3.895739 -0.062773496 1.4055251 -1.2465287 3.4562848 0.76828104 -3.0898805 -0.6097883 4.618738 -1.296181 -3.7637355 -0.3807245 2.9482105 0.5344916 -3.691803 0.9359524 -0.9784308 0.8843453 4.0728254 0.22894128 0.42286104 -1.2858711 -3.3272443 -0.035432965 2.2430177 0.31037956 -0.28285632 -1.0924406 -1.1493591 -4.4216204 1.1768677 1.9864695 -0.5129 -0.58000356 0.92533004 -0.8660762 3.301808 1.9365613 -0.06810634 3.4883556 0.666655 -0.5828653 2.972247 -0.34237415 -3.0793324 0.35016188 1.6049348 -2.28257 0.63033646 -1.776342 -3.0780842 0.86980677 -4.4643664 0.35270828 2.227594 0.4506396 -0.39931184 -1.4623545 1.7212268 3.4661007 0.093862 -0.875747 -1.4824798 -0.004668778 -0.4275347 0.08746171 -0.55093396 -0.9179219 0.33513483 -1.9218396 -2.0395205 0.3568991 0.5089221 -2.2190502 1.0320827 -0.4210289 -2.082537 1.21467 1.8230046 2.8654387 -0.07359594 -0.3719854 -1.7806749 -0.44141802 2.4648154 -2.7443955 -0.34525442 -3.1471293 -0.47837973 -3.071124 -2.4692895 1.2379923 -3.1121075 -0.785941 -0.03624937 0.062415928 0.41056383 1.3920207 0.5756793 -0.03859078 1.6180906 5.1155562 3.9962196 -1.2999094 0.6855686 1.8426621 -0.8804779 -0.8754195 -3.9460053 -2.7946866 -1.7310207 2.033045 2.076253 -2.1510682 2.6883929 -0.24039765 3.3986585 -0.2020083 2.7345347 -0.0028261691 2.9847121 -1.31288 0.4646691 -2.1895514 1.4920112 -0.25906754 2.1941288 2.6752923	(2-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a human metabolite and a mouse metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It derives from an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
5447	-0.26356453 2.2674232 3.19835 -1.4236808 1.1358557 -1.7731047 -0.20090237 0.5028295 -1.1517334 3.3223016 0.981731 -2.2629917 -0.715453 0.65989417 0.80098045 -1.3546032 0.4514686 -1.4487613 -2.1076887 1.9946005 -2.2733397 -1.7084234 -2.831677 -4.647366 -0.6491925 2.8537438 1.2420086 3.8881063 -1.3425087 -2.6530561 -0.8392334 -1.5718288 -0.4705652 2.452299 3.1006875 0.9614616 -2.6061792 4.1353035 -0.5816745 1.6577077 -0.8394338 -2.1163926 1.6841717 0.9860331 -2.3462105 0.22167435 0.76420295 1.297627 0.23811293 2.7695768 0.8795397 -0.091708764 1.9429756 0.97242963 1.448454 -1.9351479 1.1546912 0.4738171 0.2562225 -1.7275436 -1.7247707 -2.6209412 1.2489772 3.3518991 -0.2915886 -0.4075306 -0.02500267 -0.088621676 -1.5351393 -0.10668437 -0.040390562 0.36318624 -0.8808054 0.3313853 -1.0139802 -0.80932623 -0.69548994 2.5530794 -1.0612556 -1.4271885 -1.3394319 -0.3832443 -0.6593219 0.55256635 1.0857996 -0.118091226 -0.17641684 0.891051 2.2362423 -0.7733792 -0.70957977 1.2473779 1.550856 0.53080463 -0.18222906 -1.5594913 -0.13075446 -0.09963761 0.57159114 1.3552403 0.30153933 2.479361 -0.85968256 0.532777 -1.477148 0.110018596 1.1759008 2.2799194 0.9868451 2.0219798 -1.493672 -0.22560278 -2.444014 -1.1355828 -0.28709534 -1.8498346 -0.56726825 0.3708336 0.54979885 3.2882426 1.415973 2.1085505 -2.1202404 0.50225854 0.38596454 -1.9524949 3.352215 0.77834666 -1.3905357 1.4273539 2.072434 -0.6089081 -1.4282589 2.836376 1.6629889 0.9591521 -0.2186889 0.71538794 4.5096507 2.3009977 -1.7386664 1.3188533 0.72633195 2.4317317 4.0663004 -2.0954735 -1.8882672 3.7856338 -2.564738 1.8027503 1.8002708 0.21588494 -1.3549246 0.74375886 -1.6010871 1.0275828 1.2523557 2.5511334 4.4004335 -1.8416351 -3.9988368 -0.032377772 -1.2696946 -2.5663562 1.4386258 0.026870713 2.7418184 2.4469519 -2.1340072 2.0169883 0.45074445 1.210643 0.93393064 -0.21213523 -0.3148793 -0.94087255 3.731986 2.193031 -2.1623187 -2.2189727 -0.29989767 -1.1006879 -1.4518433 -0.17020915 0.9518198 1.1642423 0.18564278 -1.0379715 0.7207646 0.3561861 1.6534029 2.3039792 -0.6252941 1.0028453 -1.2193516 1.7786014 0.096326 1.1358608 1.2558777 -0.033304334 -1.7203884 -1.9595976 1.3787618 3.419083 -0.17561208 -0.46363556 -0.06822224 -0.64836705 0.18608019 0.04246498 -0.82229555 0.32663304 0.5616493 -2.192002 0.74691117 0.110542014 -2.5710964 0.38978386 2.173543 -0.909235 -0.6239928 1.6189729 -1.14542 2.497478 -4.3323436 -0.3151717 -1.0555339 1.0514703 -0.23925093 -0.1386647 0.8909383 0.63985145 -1.2789155 -0.7197613 -0.773313 0.024139844 2.7850907 0.5096944 -0.840155 0.37073502 1.1557643 -0.21869001 0.60455775 -1.2139267 1.6903616 0.0895992 1.3636782 -1.7962605 -1.8868777 0.17259505 3.1934795 -0.2007567 0.13993481 0.0651619 1.3264201 -1.5315373 2.4808404 -3.6807714 -2.2836728 -1.1729021 0.5530181 -2.7818236 -1.8854054 -1.2077452 2.1813395 0.44802526 3.7920847 -0.07272173 3.248397 -0.82566553 -1.2646872 -0.17618537 2.4111679 1.7592465 3.8057356 2.935448 -0.3210205 -2.441694 0.61569715 -1.5420334 -0.6752833 -0.6689147 -0.5458476 -0.5645581 3.1912692 -0.52456546 0.07604302 0.17587847 2.7276084 1.6107756 2.0706093 1.0713291 1.8957494 -0.50973094 1.8595027 -3.1655822 0.36811996 0.13736868 1.557527 1.3583419	Thiodiglycol is a diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom It has a role as an antioxidant, a solvent, a metabolite and an antineoplastic agent. It is a diol and an aliphatic sulfide. It derives from a mercaptoethanol.
70679060	2.2375154 10.423229 4.50424 -12.339177 2.1024508 -16.80741 -4.1230855 7.025719 -3.5925162 5.9415846 8.305243 -14.634175 -2.6811836 -0.17467597 0.12715818 -6.4697843 -0.12931272 3.1430695 -24.543556 4.425138 -11.737175 -12.308611 -5.3241425 -20.570555 -9.059563 11.844176 3.2462432 14.973619 -7.839571 -10.601018 3.530369 -8.291887 -1.2701826 12.928198 18.93517 9.580575 -8.951851 21.83838 -3.9044042 10.253764 -7.206623 -12.69312 -2.1621957 -2.4512985 -16.322905 -0.42016548 -3.506725 7.9229903 -1.4709196 19.227674 13.183286 4.9651446 12.6712 7.4517446 13.177089 -9.377688 1.7178837 3.3787858 -0.35255522 -7.01423 -1.6318003 -19.63513 4.37606 20.280788 5.1458707 0.80864346 2.629083 0.45363647 3.1426034 -7.6619897 0.14062583 1.6995919 -11.5828 8.972114 -3.9402518 -1.5003581 -9.731069 13.289406 1.3425758 5.0058947 -13.852074 -4.535816 -1.1290647 12.380247 5.572585 -2.7517993 8.550635 5.0802183 21.695803 -10.412015 2.6116858 7.247712 7.359936 -1.4265234 0.69829065 -1.5131506 4.106925 3.0585487 5.224393 10.040586 11.539772 6.246631 -12.454332 -1.6244009 -6.457903 8.154031 -0.062162444 4.7217326 5.3398952 14.179765 -10.992855 7.4328938 -10.827671 -4.117806 7.7640266 -5.9453754 -6.1073375 9.016811 12.706664 17.972046 20.695345 7.6000485 -13.867395 -0.50127953 8.465094 -29.941484 17.65185 20.544605 -5.086132 11.860699 17.471052 -7.8661194 -10.6214485 11.813423 18.328835 -3.7700088 7.438499 2.2971783 26.176117 3.9805484 -12.962313 1.4446803 3.6058662 9.76354 24.882502 -25.873632 -10.817202 21.351425 -18.084036 1.74471 7.961534 -0.28190458 -14.679167 7.5720887 -7.3681817 6.014906 13.887823 18.926165 28.69309 -3.9938748 -21.161144 4.675557 -10.405011 -12.581042 13.412506 1.1480094 20.617586 15.237663 -9.983795 9.61894 7.0891595 18.942307 0.48264578 -0.6415852 -5.7920685 -1.7504836 25.131517 13.983491 -20.599443 -21.706335 -2.1769695 3.366111 -11.690474 3.3169334 11.796818 5.9270887 -1.4256226 -2.5366573 8.949787 14.084923 7.502374 20.85846 -3.483942 -0.5494743 0.4260774 5.02006 2.5811703 10.8060465 9.0938225 2.5504231 -7.3493304 -1.0767884 7.25429 10.702399 4.7292094 -11.496781 -0.018692948 -0.04247678 1.4309287 3.3162675 -3.5964086 -3.030335 2.9596186 -14.739588 -2.6983285 3.4246688 -10.135771 -2.0065353 14.068433 -8.260821 -5.808832 7.641889 -6.885961 10.026095 -27.316906 -0.4724201 -12.014422 2.010972 -8.41549 13.984808 0.71702635 3.6975183 -7.279584 -6.17813 2.1835725 -1.0155113 19.831505 0.4729465 -12.642171 -2.298881 -4.0336003 -5.1024365 5.11475 -5.394937 10.479057 7.3377066 1.765996 -7.348437 -7.276145 10.812388 10.546036 0.9155451 -3.5597532 6.9846144 5.4450154 -2.344912 9.862752 -15.08502 -12.930188 -3.459452 0.5532521 -10.423871 -0.81635165 -5.4256506 9.116648 -1.123199 6.2713604 -5.9114866 15.176985 -6.296942 -6.9630833 -6.001168 0.22360668 3.5970135 9.293038 22.676723 -4.654979 -6.3447323 13.261441 -3.4835389 -7.961345 -0.7814934 -3.3937557 -1.0437794 18.87029 3.1772985 -2.2975538 -2.308059 15.38472 10.463971 14.257504 1.9081903 17.196907 -3.478453 5.5906096 -16.471575 5.410577 -1.4340364 9.014391 8.0552635	N-hexadecanoyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
42608352	-0.56833166 4.9370008 -0.75300235 -8.919828 -4.834545 -7.7640686 -4.4924316 3.0972707 -5.4427853 5.216822 5.9776454 -11.399835 1.6389166 4.055447 0.5339685 -4.2526145 -0.9900471 -2.1394181 -13.747969 -0.056882173 -6.058997 -6.6284375 -4.3518705 -9.531081 -5.336237 2.2024815 3.0306058 12.174336 -4.3297873 -7.223572 1.0822732 -4.18803 -2.445621 4.4776473 9.994504 5.3073926 -3.2661982 5.4000683 -2.9824998 2.8758512 1.6232147 -4.657733 -2.2178512 -5.5166655 -9.013426 0.70436907 -1.0736402 4.0867734 -0.9387347 9.512181 7.032442 -0.59231347 4.656796 6.059181 4.993437 -2.0908868 2.329581 0.45287547 -1.8315395 -6.9498687 0.31963578 -9.816474 6.1328034 12.440428 -3.244224 2.706973 6.0007615 0.19218677 1.4253256 -0.45195258 2.4502354 5.70169 -9.364241 1.48402 -3.9062068 1.0808287 -5.2200174 5.466166 2.9497342 1.2404294 -7.8355756 0.32382548 -1.0692785 6.29509 4.5298667 -4.280283 4.772496 0.45433372 11.639866 -1.6681511 -1.2435668 -0.8680209 3.9716856 -0.018910408 1.2241346 5.6160855 0.98863256 2.7620115 -0.9058204 1.4919367 5.214028 1.053654 -5.872155 -5.0815244 -2.701553 0.30921888 -3.5516355 4.5225163 1.3044142 4.332862 -4.242371 -2.852739 -10.755002 -2.2159011 1.0633627 -3.7933743 -3.2862358 5.785282 5.672829 10.663961 6.5889773 4.117464 -0.90934014 3.981478 0.6649848 -10.565406 9.381848 12.28087 -3.6135678 3.4292297 9.606088 -0.66282976 -8.057307 5.186715 8.006095 -3.571734 -2.7533224 3.4398623 17.695143 1.5306275 -7.1371975 -1.2720615 -0.5441671 6.909771 8.743209 -18.45162 -2.2305984 4.6268487 -9.097296 1.6798207 -2.900339 -1.391366 -14.292215 7.255142 3.1089387 -1.0440758 5.47247 10.783713 12.461531 -3.9180772 -9.67898 2.7053492 -2.2052398 -9.994618 2.4805846 0.0393532 6.7845416 5.962939 -3.7088635 3.8539157 0.69274914 12.406739 -0.71965325 1.4203792 -6.000881 -2.8564868 13.623065 11.412278 -9.658866 -12.957149 0.7700305 -0.5522861 -8.072227 1.6980519 8.66318 2.8606448 -2.6386619 1.4442198 5.074883 6.8001375 3.470418 11.840413 0.61382467 -5.1047997 2.571959 2.1490684 4.4416075 2.97805 2.3139396 1.7010497 0.12782358 1.8736211 4.8350163 4.269556 2.5814602 -3.6318657 0.87696743 -3.1537342 3.7284513 0.23550701 0.30427414 -0.044363514 0.046893626 -4.302257 -0.269281 2.640046 -0.7496767 0.4169899 7.3967285 -2.998276 -1.4501554 4.1233726 -3.6634905 4.8499184 -14.304519 3.3137033 -5.904619 3.3405793 -4.6780496 7.107287 2.169804 3.2251575 -4.5123124 -5.084231 7.014139 -1.6515609 5.577913 -2.3363514 -6.0131893 -5.922531 -2.2288451 2.4101336 3.061578 -4.200196 4.3520026 3.4902284 -3.8169875 -2.9136424 -4.76744 5.1059027 5.154727 1.997738 0.6382617 4.8223014 0.8240442 -4.0613146 4.425366 -4.3115215 -3.1217978 1.4451351 0.40976197 -7.0628853 -2.364744 -0.3357383 2.798584 6.4133267 5.284308 2.1469347 6.533745 -3.7121234 -2.11744 -3.9351697 -2.2621143 0.92900765 6.6586933 6.493215 -0.45666766 -0.06953638 4.112523 -1.459759 -8.764586 6.122023 -3.1844406 1.3197803 10.09629 -0.5844641 -3.30112 1.1285176 9.329412 4.823203 8.354159 2.1590655 8.158797 -5.476769 -2.7682123 -10.822826 -0.49636048 2.8895836 2.5302296 3.5226223	Aplidiasphingosine is an amino alcohol that is 2-aminooctadeca-8,16-diene-1,3,14-triol substituted by methyl groups at positions 5, 9, 13 and 17 (the 2S,3R,8E stereoisomer). It has a role as a metabolite. It is a sphingoid and an amino alcohol.
22420	1.9075603 4.749197 -2.781641 1.484915 0.13431251 1.1427212 -3.1471334 0.29026437 -3.8766048 2.5212626 5.2742977 -2.2333753 -1.1312484 1.0842938 0.068559386 -1.05085 1.8124725 0.3332178 -4.564108 3.2890515 -4.8838573 -1.4468316 -5.933215 -3.2397184 -3.5779684 4.806911 -2.308593 3.898069 2.9024677 -3.237041 -0.29321986 -2.159411 2.1994817 6.484752 4.6931615 -0.34813824 -0.05775027 4.2999773 1.5891756 -2.0201113 -4.527598 -4.4408517 1.5699551 -1.3470834 -1.6960604 1.2579765 3.2927787 -4.8542156 -3.3000395 -0.20007265 3.0125525 -1.768534 3.7883468 2.91651 3.3077245 2.6960154 -1.0940882 0.21083593 -4.61668 -0.8295966 0.6488045 -0.63644385 1.9991819 6.3980794 0.09287852 1.4054753 1.517719 1.3146732 0.5649289 -1.735411 -0.07498987 2.0650244 -0.70298755 -1.1317819 0.055768102 0.2069034 2.1295865 3.3151793 5.43118 1.3140354 -2.0970666 -2.4443336 0.14627333 2.9891233 -0.019022685 -3.6265013 3.053216 1.49643 7.101103 -0.11518295 1.2786279 0.30342782 -0.84960485 -0.85288256 -5.9659133 2.9869688 -0.8822231 -2.3961866 1.1600609 1.3538291 4.286543 -1.6293585 -5.4417715 -1.9005017 1.80742 1.5001434 1.4228368 1.0887644 -0.92308635 4.95742 -2.7320318 -0.94488287 -0.47620222 -1.2774794 2.9323637 -1.4210542 -1.8183862 0.75276285 1.0962471 4.133361 1.4367292 -0.2094816 -5.5206904 -1.1154655 2.5211465 -6.570386 5.636713 2.2582386 0.9343846 4.3728857 3.4091668 -2.320732 -6.812117 6.2829185 5.8659253 1.5629234 5.6573586 -0.7476403 4.5712304 0.09575719 1.0202055 0.54284126 3.2691138 2.414026 0.19072172 -1.3432498 -2.1722593 6.869167 -3.3178213 -0.63730574 -0.034643542 -0.05929882 -1.2136773 -0.93122244 -0.5305067 -1.1245177 5.0937943 0.038556114 0.4450856 -0.7987467 -2.1108265 -0.7613779 -6.8408356 -0.8811863 0.59665304 -3.9968555 7.113658 4.280763 -4.1713696 1.3969879 -1.2311616 -0.68362164 2.5867305 -1.6960263 0.8812999 -3.1559963 2.2797902 0.7324079 -4.0078373 -0.7346494 0.5697059 2.2537987 -3.4519343 0.46303302 2.428683 1.701397 -1.3460932 2.1707811 1.2413517 0.117954895 5.163503 3.3556962 -0.55951303 1.115848 -1.8513341 0.5951736 2.581909 -0.78838766 0.70302254 0.7910814 1.3171031 -2.4550266 2.2680247 3.362722 3.57801 -1.2203379 0.78594685 1.1304706 -2.3923056 3.1757448 -1.7173663 2.6796188 3.871828 -3.5931091 5.3910856 -0.7192972 -2.5736754 -1.4212189 -0.6621307 2.0896726 3.0634327 -5.1435785 -1.6141353 -0.054677956 -2.2533717 -2.862223 -0.5576216 -4.9662876 0.48907408 -0.38319045 0.025788788 0.12155202 1.2839463 3.0519013 1.9532181 3.134458 0.37749687 1.9889896 -1.5270094 2.4032133 1.4263784 -4.637079 -4.5564766 2.7788134 -3.2676253 -3.1755211 5.42469 0.57491016 -5.995363 -0.7185707 4.755561 0.07638171 5.1585026 4.2521205 -0.9730643 -0.27449894 3.0545654 -3.5735564 -1.4446195 -3.3169863 0.46848956 1.458243 -0.4062264 0.9086015 -0.6947736 -2.3607914 0.02684465 -2.172351 5.5212383 1.5368509 -1.8007885 -0.03948314 2.4531736 0.71753097 8.325152 -3.076199 -1.2095257 0.038143978 -2.4559863 -1.7019235 -4.146944 -5.108601 -3.5279813 1.4431667 3.6362684 -1.9080443 -1.7201796 -2.6668692 0.32770663 0.81012326 1.7794356 -0.47009417 3.5803664 -2.956602 4.5628295 -2.888386 2.3640969 2.1110651 2.0699053 -0.048537284	Cyclophosphamide hydrate is the monohydrate of cyclophosphamide. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent and a carcinogenic agent. It contains a cyclophosphamide.
92136102	-3.2018583 30.060616 13.882163 -20.001556 -3.4603 -59.678802 -1.4382945 6.5277576 14.63595 16.751465 15.725848 -25.682394 -19.789385 5.988303 7.6318593 -8.930791 12.810405 -11.117077 -75.55578 30.860252 -26.310087 -52.171894 -30.051563 -36.4872 -24.39338 20.69729 14.353701 32.804726 -6.56424 -28.397373 11.786099 -21.936531 1.9212316 35.42096 52.272873 16.125874 -22.58617 49.664146 -2.266681 14.308602 -31.802177 -1.6261054 0.7819402 -2.9759336 -26.299078 -0.66962576 -7.3049755 26.218117 -12.110636 62.13236 35.099197 0.2567197 34.680283 17.709923 42.332912 -7.23165 -1.6891607 31.989326 -7.2170615 -14.060214 13.544516 -39.48557 9.90657 44.048923 -8.986007 -1.4224604 18.630188 6.218913 5.423436 -21.900492 1.124677 10.137024 -39.01914 16.388079 -4.6987076 -12.348081 -42.85138 37.333908 4.155673 13.08891 -40.540817 -24.008635 -11.285391 23.192097 22.22638 -13.747399 26.87667 13.622426 46.759296 -14.495469 3.5423207 7.9601355 7.5907855 11.198287 -4.0817647 -1.0114654 23.68827 5.266723 1.145051 1.9835436 37.166542 3.6097155 -44.736824 -9.471748 7.8973303 14.905342 -9.532352 9.660498 7.942443 33.859264 -28.243559 17.717798 -9.26468 -7.406014 41.78845 -26.201488 -18.044697 25.053007 37.356472 36.896008 38.329037 17.202589 -40.861572 -9.9355755 30.18905 -70.9704 51.819626 47.42884 -29.131897 31.97575 19.44264 6.325621 -48.31607 49.938427 67.68915 0.07637144 15.3899765 -3.7240975 73.41509 31.897057 -30.371906 -0.92000175 9.302504 24.641653 73.70784 -56.264526 -28.168875 60.321266 -41.692276 5.5402694 18.70333 14.171742 -40.98409 17.545795 -1.3235298 18.73816 58.27763 46.726284 74.844124 -14.580985 -64.35955 1.5278063 -34.299545 -15.4747095 24.574865 -6.034397 80.32518 33.032745 -39.459084 14.339117 24.7201 43.575962 21.19417 -7.124892 -16.081902 0.7086629 69.56566 50.811806 -34.13641 -31.839783 -22.549868 3.7883363 -37.50429 12.174182 18.743889 4.970316 0.5339607 -14.295566 23.3409 16.129549 26.166286 37.75543 5.195971 8.727886 4.4606433 22.26717 15.448533 16.396862 18.200594 6.3727117 -9.465464 -0.5331215 21.321428 39.604145 18.276989 -16.908287 1.8646092 -2.124506 2.0258121 19.68953 4.526327 -7.9702854 -8.653162 -22.832508 -6.3899026 20.340876 -21.762445 -6.7224474 31.10889 -17.464115 -7.552253 13.659217 -14.49639 36.565132 -49.94895 -16.550493 -32.82449 17.43864 -7.179352 32.486877 1.9022484 11.256882 -6.014619 -7.5838795 2.9745786 -0.14985245 41.391148 1.7721267 -48.08193 -21.569738 -4.593438 -6.2024245 4.1650233 -12.682092 29.981892 8.100105 3.3962975 -20.627466 -18.161102 11.026325 25.137506 8.372825 -16.134853 20.610949 16.104597 10.282385 15.537941 -44.744648 -25.356197 2.1573277 -12.974554 -29.084707 5.183851 -9.782253 15.061551 -10.289023 21.770327 3.810198 43.08516 -18.467747 -4.026164 -2.8968954 -1.0030632 8.777673 42.025307 55.45393 -13.967887 -22.519651 28.020796 9.260449 -11.613628 -1.648289 2.9750342 1.2050424 43.07099 -14.251432 -15.043424 -6.063754 42.357998 16.127638 35.072876 -19.30752 61.153145 -10.98101 12.040026 -58.26484 -0.8349067 -11.640647 32.335266 22.121773	Beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0) is a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
501640	1.6144291 3.497431 2.0912056 -3.1586688 1.0120201 -6.423147 -2.0200772 2.4449427 0.45924646 3.2269418 2.1574678 -6.5161633 -3.2715538 2.664811 -0.18326588 -1.0162903 3.0438738 0.25516993 -10.007027 3.441006 -4.079073 -5.228393 -3.8488975 -7.7949133 -3.4606886 3.8335109 1.010786 5.780908 -2.155044 -3.5039756 1.5239948 -2.3861685 0.6984124 5.5418253 8.1006155 1.9422933 -3.0681343 8.451251 -1.1739286 2.5869973 -5.176658 -3.7851872 1.0267271 0.36931014 -4.520646 1.0651087 -0.47940436 2.9191191 0.35655522 8.066312 4.368846 0.24983728 4.8587174 1.7309833 3.6592426 -2.8713977 -0.058472335 1.802063 -0.9573975 -2.0964334 0.7012201 -7.2310123 1.0153047 8.037602 1.4209138 -0.96759224 -0.6851876 0.3110448 -0.29881757 -3.2102988 -0.28451845 -0.3465383 -4.0197554 3.1333256 0.106508 -2.2800128 -2.9737008 7.4362416 1.255588 0.97791004 -4.8833847 -3.5380104 -0.91516215 5.3031025 2.003185 -1.5021439 5.710601 1.3818545 8.866064 -4.3134913 1.3349568 2.7206986 1.9564455 -0.47094408 -0.4270525 -0.19681934 1.5100721 1.1280788 2.2614558 2.8545783 4.577415 1.7490822 -6.6159663 0.13311519 -0.07495635 4.2118034 1.2012639 2.2886763 0.75061774 5.9385295 -3.7292364 3.9508376 -1.2666727 -2.0856352 6.5564427 -5.3867035 -1.6095499 4.4990563 5.9628124 6.531485 6.5069613 2.5094507 -7.1292295 -0.55661476 2.661959 -10.688075 7.037041 6.651184 -2.6527472 5.6179953 4.7038283 -1.4643158 -6.690504 6.320762 9.878279 0.6020645 4.6300554 1.0823473 10.042353 4.1974893 -5.700106 1.7476664 1.9123673 2.4293795 10.39622 -7.0668187 -6.162553 10.316151 -6.8253436 2.670427 4.3382883 1.5431209 -5.34042 2.1570823 -2.226078 2.9222531 8.4158945 7.394891 11.696332 -1.7625813 -9.9838085 0.5206206 -6.7298856 -3.3533573 3.1836057 -1.0108798 11.831247 6.170594 -4.8201365 2.4878666 3.841822 6.965816 2.914738 -0.29949647 -1.8664579 0.022526428 7.973153 6.342019 -6.9822106 -4.8337936 -1.9437329 1.1341962 -4.785256 0.9616832 3.9404976 0.022135809 1.9310772 -2.263415 1.9464216 3.609997 4.062693 6.5243287 -1.129026 1.0381526 -0.59660244 3.8653922 0.10163902 3.2308946 3.2140746 2.4023197 -0.4808493 -0.86252075 2.7770898 4.4303317 2.079606 -2.711155 -0.09819192 0.083574936 0.031388454 3.2577453 -0.25887337 -0.52325046 0.69671154 -3.9995022 -0.8815724 1.8719993 -3.6324086 -1.5313698 3.1609638 -3.7447805 -0.9829748 0.24836273 -2.6522124 3.7463686 -8.770112 -2.3581562 -4.8417425 -0.30454758 -1.3119699 3.192204 0.20680203 0.16939251 -1.1604321 -0.042815883 -1.1883316 0.742539 7.6848507 1.0160228 -4.743109 -0.90393007 -2.0032332 -3.9276137 -0.12359291 -0.47816035 3.8215268 2.241724 1.8474684 -1.5856602 -3.4616704 2.2304955 4.6641355 0.9243549 -1.526954 2.8002386 2.7221344 0.9504695 2.5325344 -8.16242 -5.2138386 -1.4408344 -2.2072458 -3.5423548 -0.7756561 -1.98169 2.081547 -1.0747614 2.526927 -2.3230338 6.578042 -0.27120605 -1.8662506 -2.063748 -0.30018952 1.477629 5.6368833 7.591248 -2.8581805 -4.1943107 3.4048796 -0.5694366 -2.691024 -2.2023697 -1.6079857 -2.2507522 6.031421 -1.4215374 -1.0656661 -1.8304794 5.5506372 4.0546184 4.0238457 -0.8977818 9.344378 -0.93980074 2.4219491 -8.964511 2.316947 -1.5159203 4.4818897 4.049967	N-nonyldeoxynojirimycin is a hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has a role as an EC 3.2.1.45 (glucosylceramidase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antiviral agent. It is a hydroxypiperidine and a tertiary amino compound. It derives from a duvoglustat.
61048	0.04194659 4.5349765 -1.0980867 -2.8592684 -1.0623288 -4.9447827 -3.9622846 1.7769089 -2.3186452 1.5302656 3.0168817 -2.5905201 0.42131835 1.7484572 0.9692156 -1.1539006 0.87647665 0.06849767 -4.8426733 1.583297 -3.0451791 -0.20993027 -0.2166549 -3.3304045 -0.7717737 -1.9863337 -0.8409759 4.574713 -1.3515812 -3.6648622 -0.2956503 -2.111559 -0.9197056 1.7845178 1.2917386 2.6116178 1.1848699 1.4819556 -0.89398146 0.9252831 -1.5911804 1.8481473 0.36156937 -3.3569028 -3.0203104 -2.2320635 2.973498 -0.23700193 -0.56051975 2.3614895 4.894094 0.41405028 1.5752217 1.757121 -0.26705033 -1.5882047 -0.43397006 -2.8467922 -2.851185 -0.40030226 -0.2246001 -2.0093644 1.1358981 3.196391 -1.020056 2.1795065 0.98039603 0.040322583 0.45381343 1.3081639 -0.94793093 3.2644134 -3.4804232 0.5936849 -1.5624526 -1.0493932 -3.8711033 3.2346644 2.1707737 4.9268403 0.39414775 -0.6887955 0.03723465 1.5418005 -1.0627344 -2.1224997 1.2896786 -0.60376483 5.6435676 -1.2518363 -1.0886412 -2.8393855 -0.119344614 1.3328521 0.041168574 1.5308429 -0.017999634 0.38078746 -2.949769 -0.03972754 -1.339911 -1.2371457 -1.5843874 -1.3057073 0.34611923 -0.19205843 -0.608693 -3.1387217 -0.16037297 1.2168595 -0.15569367 -4.0289893 -4.1181717 -0.8170928 2.3193283 -1.0637712 1.8502548 2.209895 0.14931148 2.6241195 0.5670324 -0.17316228 -2.02816 -0.25719193 3.3297246 -4.6698847 3.223434 4.070777 1.5466388 0.833203 4.6749997 -0.30332735 -4.5965285 2.1714559 2.1111534 1.6192292 -2.431109 -1.4388752 2.0783098 2.6554255 -2.108162 -0.37558872 -1.6440755 1.5157607 5.614862 -5.6477695 -0.84466845 1.6698743 -3.5521665 0.905323 3.9444945 -2.9742703 -6.241533 2.3611264 -0.10038948 -0.68398464 1.0480319 0.84450966 2.8689337 -4.2687893 -1.9515194 -0.47533384 -1.8066143 -2.7168012 1.8407195 -1.199878 6.130466 2.5888293 -3.4172904 -1.2571846 0.3931271 1.2589107 2.21034 1.099469 0.7447516 -3.0076919 3.399049 2.075502 -5.1524262 -3.3589149 4.212327 0.2657656 -3.0923018 0.39132315 2.17336 1.4020593 -3.662902 2.8905735 -1.2526791 2.0396285 3.4799194 0.66694176 -0.066940494 -2.2193358 -1.9613303 -2.503178 3.2100592 1.9300958 0.059053842 0.31595674 -1.2730896 -3.8741617 0.5586112 3.362787 -0.006558506 0.52568966 2.2471151 -0.37501648 2.9780211 2.088949 -0.4360544 1.4528638 0.20657332 -0.39472467 1.232959 1.2639899 -1.8010402 0.79058987 1.9382843 -0.98700744 0.9906163 -2.5125947 -3.6275322 -0.6483604 -5.5813923 0.88454294 1.9005333 0.71738595 -0.7599605 -0.1271617 2.398322 5.000091 -0.3577189 -1.8254085 0.25299245 -0.01728145 -0.15027258 -0.26369673 -0.40896294 -1.1331373 -1.1057994 0.053132236 -0.17166343 0.24129796 -0.37387732 -1.4099648 1.1515576 0.4287954 -2.6034513 1.5836648 1.9883072 2.9880612 1.4615192 -1.5404445 -1.8228381 -0.3572229 1.5532442 -1.5569173 0.32047793 -1.4759828 -0.08678976 -0.7287482 -3.1182797 0.39413458 -1.5388783 -0.51728386 -1.6220527 0.5409466 0.78594345 0.9932704 0.9913976 -2.4137154 0.8491694 3.9284859 5.394749 -0.97253555 1.5076556 2.0571442 -0.047359318 -0.1563637 -4.0825973 -2.7340496 -2.616953 3.5959969 2.8895736 -0.31443384 2.3346508 -1.0963022 2.2051182 -0.0081315115 3.0661836 1.8614497 4.3199 -2.9751747 0.78754365 -3.3536575 -0.13389605 -0.36804897 0.24205208 3.3343747	Isobutyl benzoate is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It derives from a benzoic acid and an isobutanol.
54688211	-1.3835005 0.47661218 -0.3749441 -2.0281262 -0.7804499 -3.204618 -1.2164859 3.0408046 -0.21189351 1.53821 2.865495 -4.057103 0.7680139 3.7703118 2.5379653 -1.9763949 2.3818672 -0.19912124 -6.0727744 1.3527185 -2.1872022 -4.7205124 -0.5587769 -3.6069703 0.9504296 0.036439203 0.056045376 4.063299 -2.0209055 -3.028378 -1.0134983 -1.8595469 1.9561218 1.9422904 0.09761627 2.7273705 0.24698476 2.5369318 0.28337058 0.8063455 -0.82083267 0.42832157 0.5077205 -3.393097 -0.5555484 -0.3484054 3.2362278 -0.904751 0.66218275 4.1135616 3.5753815 0.20422208 2.2468133 3.0318987 0.31332195 1.0097585 -2.2818873 -3.0834577 -0.5484935 -0.5087644 -1.6083498 -2.2559059 -0.109093964 0.9384466 -1.3013543 0.25249594 1.5799562 0.6177497 0.42258304 2.1418536 2.32538 0.34312806 -1.3066767 0.717601 -2.0499537 -2.0268335 -3.487728 4.4556475 3.2357826 2.9367926 -0.493717 -2.5833845 0.524871 0.47213736 1.8019783 -0.58344674 0.40619975 0.11266327 4.1892204 -1.699587 -1.0884143 -1.4408153 0.10378235 0.61436385 -0.10268147 -0.0071142316 1.3816358 0.50249165 -1.995504 -0.52766085 -0.3079258 -3.3399096 -3.6849542 -1.6853151 0.8380443 0.6099333 -0.21752863 -2.1343634 1.8066318 0.2731743 -2.493256 -0.80786633 -2.2806432 0.17052093 2.2056544 -1.4236926 0.9900993 -0.6239672 1.3811136 4.2432847 2.4369464 0.11021352 -1.7684209 -2.151689 2.8198676 -4.1464653 3.0750706 3.7558763 -0.7834023 1.9038289 3.0413787 0.38837653 -4.334436 1.4137107 5.2559724 2.40397 -0.56126446 -0.32062992 4.26087 4.265828 -1.8718888 -0.8857843 -1.8960278 3.5203328 5.5835867 -5.2328234 -0.48955247 0.81581265 -3.7235782 -0.28172517 3.1631687 -1.3128065 -7.0153503 1.2088279 -1.3939067 0.8407085 3.4137542 1.1901174 1.590337 -3.8257966 -2.7047195 0.4596073 -0.9816837 -3.4955816 3.4157217 -1.9526697 4.9538937 2.924503 -2.134265 -1.0186555 0.49181032 2.5713515 3.3653789 -0.113102525 0.29526892 -1.2078354 3.9807355 1.9105803 -1.9844543 0.42099348 2.7188575 -0.89315206 -4.9765086 -0.6159415 1.8445194 0.28403842 -3.7274303 2.249751 -0.025266565 1.0834227 3.2326868 1.2691774 0.9513278 0.16160695 -2.6234167 -0.5965993 2.1102753 0.20886259 -1.0595913 -0.7984082 -1.6843866 -3.617661 0.93513983 2.3106062 -1.650232 -0.8196075 0.29692754 -1.2758496 1.9526632 1.4750619 -0.31187612 2.035284 0.95527256 -1.025567 1.8961349 0.5771289 -1.2999917 1.4603075 -0.09487791 -1.2334449 0.015061185 -1.2502741 -3.768254 -0.344848 -3.9962866 0.45380914 2.7161431 -0.5061859 -0.7346351 -2.4393346 2.4047575 4.4240513 0.9064628 -1.913424 -1.5482212 -0.009514272 0.21794255 0.69963074 -0.42446047 -1.9147116 1.2047863 -1.4383926 -2.9214132 -0.12605496 1.11969 -1.2399858 1.7649808 0.36086568 -2.3646755 0.27505767 2.1418047 2.881012 0.8461802 0.1801219 -2.3790112 -0.56507874 2.2332256 -1.9828283 -0.40791363 -3.8542564 0.62902075 -3.7004724 -1.7221051 2.4153764 -3.3114214 0.5624925 -0.5232922 0.16688326 0.7148928 1.710207 0.47328526 -1.4755543 0.8594023 5.8605976 4.343589 -0.93759483 0.8942048 1.6860733 0.29170126 -0.864577 -5.432952 -1.3354452 -2.119948 2.3687303 3.2785816 -2.0097368 1.4954659 -0.2600932 4.782026 1.332844 2.403024 0.48344153 3.088422 -1.3369678 0.89216423 -3.1254807 1.8326883 -0.96598244 1.0604843 2.0931208	Tetraacetic acid lactone is a member of the class of 2-pyranones that is 2H-pyran-2-one which is substituted at positions 4 and 6 by hydroxy and acetonyl groups, respectively. It has a role as a fungal metabolite. It is a member of 2-pyranones and a ketone.
70678644	-3.799208 9.302317 2.8141904 1.4736707 1.622153 -30.52501 1.997163 -0.20841773 16.374987 5.849171 2.0775995 -8.383351 -14.186751 13.105171 10.600084 -5.4798965 5.450619 -10.347166 -35.171688 16.889565 -11.57175 -19.305183 -12.615676 -6.801637 -12.199951 1.3934648 0.5555005 9.485229 -1.9108566 -5.869825 0.42423892 -1.1561122 2.5776966 14.051064 21.443375 1.3499734 -7.741474 14.747915 0.24937472 -2.6845455 -14.325565 5.37563 -0.6243401 3.7763338 -5.8224635 -0.7997184 1.708681 5.0380383 -2.3781896 28.801859 8.425987 -1.1832454 15.630852 3.1229587 17.086885 4.389624 -9.592166 12.88499 -6.355313 -3.741672 6.969981 -9.478135 -0.7732197 7.587884 -10.980544 -0.07383826 5.4936504 6.0757694 0.89663535 -9.063417 2.539032 3.0196242 -9.626694 6.0389986 0.09352635 -10.486768 -23.615807 18.694427 2.1700146 7.7453775 -8.176909 -9.86576 -5.930056 4.9850655 5.1039295 -3.1574445 6.5319653 4.2185764 10.732028 -4.364657 -1.3734335 -1.8250432 -4.112866 4.235924 -1.2839952 -6.103109 15.24865 0.704846 0.60698247 -2.828522 6.557199 -0.33503687 -19.01299 1.8666608 12.977224 5.8771186 -2.4229934 -1.0266104 2.97088 4.6799936 -15.556551 8.344017 7.289208 -4.244789 17.763126 -10.121179 -4.094826 7.5548153 11.2561035 13.980411 14.479354 4.3568907 -16.521664 -9.560343 9.775543 -24.422201 22.739882 7.158447 -15.845939 10.336278 0.5474648 1.868762 -12.839186 21.498863 25.662592 5.8582253 11.447528 -5.9977117 16.272097 17.477581 -12.836617 -0.24931304 3.9633212 2.218337 30.613123 -6.0962753 -12.339884 20.3895 -14.457825 1.7261938 14.181003 1.4132881 -6.538607 0.80960304 -0.75890887 9.337552 22.948744 9.768929 23.7015 -4.5691757 -20.990923 2.5828495 -12.585341 3.4106567 6.290123 -3.4721465 36.18968 8.020559 -15.163374 -2.4348867 14.509489 15.966176 10.877623 -2.6614652 -4.5886054 3.5380254 17.096945 17.008774 -2.9836748 -1.7146033 -14.598264 8.647215 -13.545965 0.11636936 2.6389158 -2.0719004 4.6405015 -9.388966 5.330741 -1.3876154 9.364298 9.534585 6.138283 11.0605345 1.9291736 5.4388866 5.4704504 1.55848 0.8758868 1.5182335 -1.0422947 -6.473005 11.109989 18.691116 8.851698 2.212219 -4.4316454 1.7910172 0.5999312 13.431929 -0.049675986 -3.7488673 -11.855141 -4.6285563 -5.34716 10.247601 -0.76068854 -1.7317674 2.7923753 -9.239311 -6.4808803 -3.238454 -2.8034081 12.264317 -4.0319924 -15.66401 -12.001062 6.266534 8.869312 6.1021433 1.4598196 7.951133 5.302076 4.262695 -4.0475197 0.817373 17.041544 -0.47775054 -20.88247 -8.736463 -5.119984 -3.5413532 -1.7930863 -0.3676808 8.786596 4.0902185 6.300504 -11.893015 -4.2966933 -5.0798173 2.9601548 6.12655 -7.172579 7.771482 5.6146326 10.681919 -0.14061075 -19.49465 -7.9001055 5.456838 -8.931128 -7.2239695 5.091483 -0.24849963 1.8262157 -8.495336 8.31828 7.1910625 9.812358 1.5911671 1.550947 -1.9565521 -0.026964538 4.580927 22.323637 16.262962 -1.1164412 -10.187893 11.514551 5.1954293 -1.6838809 -5.919008 0.89837724 4.75615 16.49892 -14.156808 -4.1804442 -7.0506744 18.8653 5.7385497 8.213584 -10.541193 24.271795 -3.4249249 4.0679083 -17.400343 -4.16688 -5.976959 12.687839 5.1434817	Beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S is a trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.
86290207	3.1601377 5.266159 2.1491044 -11.476504 3.18039 -7.5337167 -3.682012 9.447285 -8.867967 4.4960403 7.5885077 -14.426006 1.8558989 -5.8105865 -3.623739 -7.255542 -2.4092717 8.385025 -12.823584 -1.2464416 -8.547375 -5.209611 1.3939724 -20.592354 -2.7694762 11.709275 0.67087185 12.582327 -9.683414 -8.80303 1.1078331 -7.663227 -1.017999 9.7070675 9.427247 9.139017 -8.37193 21.643236 -2.883552 12.755712 -4.8968315 -13.689194 -0.64680827 -4.192756 -16.99305 -0.7439672 -4.712205 5.5810814 -1.1473923 10.665211 10.481899 5.9074316 8.1745615 9.362482 7.3734035 -11.141299 3.1629982 -3.2456675 0.9784811 -4.32636 -3.503682 -17.473133 2.3060262 19.737764 9.12682 1.6488013 -1.313285 -2.1705062 5.955098 -2.625814 -0.32485586 -2.1640851 -7.563507 9.923929 -3.7204568 -0.09020886 -1.2988336 8.862867 1.934158 2.3336928 -10.887912 -3.52471 0.30400157 10.797269 3.967436 -0.89491415 5.3620796 5.4741845 18.11092 -9.088101 4.390733 10.827342 8.616022 -1.2883751 1.5198098 -1.8671023 2.5828335 -1.346304 8.401672 11.225447 8.183064 7.491142 -8.149504 -1.6977677 -14.536941 8.857912 2.383201 2.0722983 4.6504965 15.163524 -7.068908 9.068787 -12.546054 -2.5086231 1.1199958 -1.23184 -1.2937127 6.40342 9.271643 14.4273 17.244051 6.226592 -10.819134 -1.6561426 4.991626 -21.452682 11.219971 16.758415 2.3697004 8.73399 18.39972 -10.686575 -6.690658 6.868247 10.49635 -4.042434 6.964059 5.6845646 21.677158 -1.2559054 -11.19875 1.8742098 0.34047022 7.973091 16.722908 -23.463505 -8.330846 16.046453 -12.04333 3.23934 4.736034 -0.4019816 -10.860214 4.71179 -8.242684 5.4076114 10.257515 16.32199 22.821394 -0.7259703 -16.289604 3.2021556 -8.97326 -12.015678 10.793559 0.9345674 10.101339 14.623531 -7.985244 11.434897 6.781608 13.599957 -2.9034114 2.533729 -4.1765437 -1.7564743 21.527199 8.441478 -20.220098 -21.463324 3.4241307 1.4046797 -7.845589 3.2294803 11.818191 7.945619 -4.5759583 1.6114166 8.7268305 14.653589 4.374283 20.57786 -4.5761623 -1.2236178 -1.9265919 1.5742637 2.3592389 11.459155 8.269247 2.2970278 -12.064259 -1.3863842 5.3634095 6.594081 2.4078104 -12.402063 2.2809365 1.070012 0.6452491 2.5589437 -7.2033143 -1.0944023 8.144262 -14.928029 1.3892851 -1.8917153 -12.319041 -3.6489837 14.457629 -5.461302 -5.8975086 9.76191 -9.380028 8.20441 -28.919464 4.0494084 -7.982441 1.767377 -11.35138 11.6039715 0.6433055 3.1191497 -10.065804 -8.615507 2.033797 1.9901158 18.775219 0.8413955 -6.8847723 2.4870338 -1.727684 -4.5349355 4.803851 -3.1713302 4.819107 3.7310836 4.825997 -4.2600408 -7.4261365 10.538809 10.118736 -2.2180965 -3.3366156 2.9243948 2.1222034 -4.083362 10.362994 -11.143128 -10.53671 -6.936026 2.744916 -9.591018 -0.5303837 -6.54043 9.301532 0.34176064 0.744347 -10.873525 11.949686 -5.349574 -8.645956 -6.589683 3.8457978 5.094906 1.4469216 16.628769 -7.2552814 -6.995775 10.379199 -7.2161965 -9.346272 -1.630646 -3.7676053 -4.3382654 12.906802 6.5740027 2.6701481 -2.766112 9.799619 7.613608 14.0274315 4.0696764 9.568222 -0.7564026 4.955782 -13.561957 9.567396 -1.1502458 7.1759334 9.2851715	7-PAHSA is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 7-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 7-PAHSA(1-).
23724475	-0.19978033 12.983366 -0.48574007 2.1601746 1.6846817 -19.688637 2.030021 6.721659 13.403821 2.5747886 2.815958 -7.1433377 -6.2036514 14.88895 2.6078916 -2.618377 6.3868475 -2.0201042 -25.528376 12.453259 -9.575847 -14.140398 -11.7674055 -3.856081 -10.211201 0.40725055 -1.1682317 8.706921 -1.2979922 -8.061286 0.013087753 -0.21754427 5.1397657 8.572413 17.031294 2.3366616 1.3733342 7.389968 -1.6772795 -3.3990946 -7.816833 6.859312 -2.487787 -5.194395 -8.507221 -0.5629254 3.3837798 2.8163111 0.36769754 9.934148 12.857852 -3.6011083 7.471925 4.2956104 11.976257 -3.0222752 -5.0446844 -0.5419864 -7.993272 -2.9184003 2.90043 -4.2042704 3.7902317 7.909268 -6.2281294 1.7631614 3.3142881 6.474535 3.8826745 -4.308853 2.372914 5.6624103 -12.423521 5.864245 0.6937853 -3.196445 -15.690566 11.930835 2.5732713 5.4464383 -5.768301 -9.17283 0.16126186 2.3862638 -0.75870585 -2.2343102 11.659435 3.383472 9.080504 -7.694297 -2.6511467 -2.499348 3.3794186 2.2740145 -5.780248 -0.8938239 10.343857 -0.20218198 3.25561 -2.9372869 6.3027353 1.9015057 -14.535213 -1.5771974 8.17497 0.42786282 3.0428548 -1.8261331 1.9040356 9.506588 -10.109805 -1.8937678 -0.7866411 -1.9501199 14.820834 -5.036813 -1.3709433 -0.68147844 11.385727 7.0383463 10.320849 -0.018475419 -18.894238 -3.68267 8.344945 -16.831125 19.60464 9.557291 -5.866976 12.562212 4.5201664 4.3980746 -14.516516 13.780202 25.24476 3.2583957 11.00017 0.5337702 14.257108 16.655832 -0.9344516 -2.9011192 1.5019869 6.660943 21.906277 -5.853669 -4.9792395 18.295874 -13.7253895 1.0086805 12.783081 2.5605967 -20.482496 0.8072529 -2.0751612 5.1751766 18.177628 9.9941845 14.172007 -8.595642 -11.12302 2.1641688 -16.690887 -2.0862718 5.171376 -7.774367 27.653404 6.739811 -11.894384 -4.1510744 7.889199 9.540165 9.983986 -4.888634 -1.9653776 -3.534066 14.289301 6.9453 3.7502456 5.5305367 -6.9843817 0.35165766 -9.311093 -2.0157995 5.286726 -5.6324134 1.4740794 -4.993958 2.0920398 -5.824547 9.317044 6.073467 5.204501 1.2544533 -2.1549683 7.4104657 4.290989 -3.7552445 -4.903128 0.5445926 -4.333334 -7.379841 7.1814203 12.823699 7.557028 5.3091173 -0.012375332 -3.8804543 5.375661 8.962778 5.061932 0.45088956 -4.6502657 1.7995582 -2.8988228 6.523865 -0.45406517 5.005766 5.4655075 -5.082267 -4.795202 -10.869936 -3.5181613 5.363178 -5.525715 -10.782759 -7.6970215 -1.7181866 3.3545985 -3.7340603 1.3238335 6.06542 2.6704135 3.0436096 -6.2158294 -2.6492126 11.23824 -1.8572536 -7.6137094 -6.0174856 -0.5474804 -5.569398 -5.7398977 -2.1635087 8.953592 -1.3258004 2.2424707 -5.3416185 -1.1470897 -3.8786736 7.82968 5.1828628 -1.3402914 4.670412 2.7913194 9.809867 -0.0040579587 -15.064641 -5.347755 3.26949 -6.6071467 -3.343194 -3.0624144 0.35887453 0.11815426 -4.463599 4.840355 1.3790022 4.2925997 -0.92362773 3.1653304 1.7335608 3.410203 -3.3738177 14.777029 10.578924 0.8367878 -8.397208 2.3443427 4.469173 0.5604171 -8.328622 -4.667591 2.4435215 7.270467 -11.177111 -4.551353 -6.879842 9.790387 1.5118592 0.36641097 -7.195353 16.313318 -5.0567155 2.1777332 -10.867276 -3.8600044 -1.8347282 3.9522228 6.059441	UDP-4-dehydro-6-deoxy-alpha-D-glucose is uDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the sugar component has alpha-configuration. It is a conjugate acid of an UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
441374	-1.5642209 11.145229 -0.36663428 2.6851695 2.8216505 -25.82773 -2.1445887 -0.54980433 11.596342 5.771505 -0.44707525 -9.247856 -14.412127 9.232702 5.0495086 -1.7889695 5.6857595 -9.43462 -32.426643 15.560306 -9.294636 -17.692892 -12.701715 -5.495299 -10.946803 5.482106 -0.5700041 7.249261 -0.2208209 -5.5072846 1.7600653 -0.28407982 4.7060833 14.799755 21.893349 -1.6996882 -10.01844 12.4376 0.25751534 -1.4861856 -14.661371 3.92343 -0.10837087 4.3572097 -6.7172823 -0.017238274 -1.2262007 6.7857246 -3.202266 25.556353 5.829779 -3.2642877 11.877477 1.0653406 14.567301 3.8546169 -7.1267147 11.22782 -6.457118 -6.0391335 4.547922 -7.8854594 2.9615045 9.1478405 -10.320354 -0.7023866 4.4860773 8.066216 -3.0708559 -6.2057257 2.2455754 7.2206583 -12.04412 3.00532 0.3680205 -9.480831 -18.646772 16.633406 2.8417501 7.3392262 -10.151773 -9.788815 -6.126111 7.157125 5.588837 -4.8028746 7.930211 2.7309625 12.134627 -5.1999893 -0.94257987 -2.3422372 -5.492804 4.138039 -3.332968 -5.3101025 10.223117 0.22709961 -0.17226757 -2.3527148 10.948795 -0.17089951 -16.802935 1.7528738 14.373516 3.61917 -0.48674065 1.0688686 1.6685598 4.8900723 -12.114395 6.744913 6.3465953 -2.6677291 20.2535 -12.826309 -1.6583619 6.787021 11.08564 12.583785 10.905869 2.7720232 -19.148582 -5.138491 6.6592107 -20.598715 21.885891 7.0915117 -16.104403 8.59788 3.0428205 2.5668647 -11.724173 19.737358 26.472635 3.3836505 9.163395 -4.802211 14.503343 14.556392 -8.469135 -0.7248632 4.9708657 3.2150218 26.561726 -4.2839823 -13.250342 22.641325 -15.510905 3.5946512 13.984674 3.9124627 -5.5296607 1.497005 -2.8259623 9.493617 24.923962 9.806578 19.476055 -5.443759 -18.815104 -0.611276 -11.971797 1.9153531 5.4820175 -4.712023 34.345306 7.8118806 -11.138648 -3.5687954 9.49294 11.713987 11.088099 -4.7129517 -1.9956005 2.7983744 14.221191 14.054428 -3.5501044 -2.7781522 -14.235479 4.822293 -11.795384 -2.9710312 4.84494 -2.1454568 7.175214 -13.167299 7.401558 -1.5897299 8.94727 7.6065288 3.92865 8.131346 -1.8268813 9.211036 2.5197027 1.9322754 1.8242848 1.361598 -0.2025642 -6.6501155 10.042744 14.42417 8.944909 0.48552957 -4.241387 2.1313548 0.30414304 11.142253 0.9473615 -0.76598823 -9.714164 -3.4592543 -4.2655807 10.914521 0.010705838 -0.6539241 1.8603768 -8.428412 -3.944933 -5.7947736 -0.3023007 12.525032 -5.7196574 -15.804102 -14.370022 0.08746636 5.7841554 6.428815 0.28237414 5.5564613 3.4275286 6.000315 -3.451627 4.3125067 15.551297 0.2346494 -14.303219 -6.6708717 -5.233405 -4.624963 -1.7290485 1.5833479 6.844886 1.6063011 2.3291688 -9.144069 -2.2288241 -3.844875 3.2486908 4.084234 -7.2960086 9.700611 7.3097634 11.279592 0.2669164 -21.792543 -4.532407 4.87014 -8.262434 -5.8547606 3.1504495 -1.2997206 4.3065553 -8.055416 10.883873 7.706326 10.396124 1.4230042 -0.24704298 1.1345693 0.2951806 0.22682612 19.213812 14.28912 -0.07831681 -10.406763 8.584437 6.003113 2.0132132 -9.214097 3.1969492 1.5746789 12.971512 -15.074022 -5.1102533 -3.6705782 13.610565 3.552382 6.6211524 -12.251862 21.814564 -1.9927417 3.6555586 -18.254263 -0.89102316 -4.1823125 8.737952 4.4631553	Kanamycin A sulfate is an aminoglycoside sulfate salt. It has a role as an antibacterial drug. It contains a kanamycin A.
11285653	-2.4232745 7.287073 -2.011784 -2.8598003 0.69507205 -5.768134 -11.718219 -0.6517782 -4.2959433 5.030504 8.7602 -4.754406 1.3023185 9.802076 0.70607483 -1.3982153 6.660833 -1.0519427 -12.875008 7.211774 -6.6864753 0.4607165 2.841897 -8.679029 -5.5054483 -3.3451138 0.5599098 9.746083 -0.4133875 -3.1654198 -2.6909332 1.076289 2.9928513 6.8035545 0.3818005 4.726471 7.591522 3.5732021 0.0274117 -1.122463 -3.078094 3.716912 -0.10696883 -5.113158 -5.439005 -6.9157214 6.954345 -5.71773 -0.29843104 1.8866823 9.193409 2.7092023 5.156644 1.9283746 -1.3387537 1.1078175 -1.2181784 -8.158212 -6.6083317 -2.7587037 0.9457471 -0.8688094 -0.8249407 4.115936 -0.670864 1.8640708 1.3274214 0.05357378 3.9383852 4.303681 -2.1844647 6.164462 -3.951054 2.3847988 -4.3135753 -1.1282667 -6.0352573 6.841762 7.830783 5.5346007 3.7058058 -3.889582 0.93714815 -1.3716519e-05 0.7106966 -3.9402745 0.2798005 -0.8344377 11.235079 -0.524639 -6.542083 -8.583681 3.863788 3.0770366 0.6542633 1.4372499 3.8698163 -1.4683069 -4.654504 1.5656114 1.1445209 -3.267972 -2.9518588 -4.6013966 -0.5946994 4.419288 1.5797932 -4.075279 1.4114567 5.935514 -3.5235612 -4.592142 -7.119891 -3.6432793 1.9964106 -3.7034407 -0.31247514 3.3263319 0.4472969 2.9715004 5.2651777 -4.928869 -5.2395825 -2.971729 6.279626 -9.306114 9.947111 6.254512 0.96325207 5.435386 7.7328844 -3.3028545 -11.539161 8.045911 6.7945123 5.8455954 -2.6428175 -4.2035747 3.209256 5.093126 -2.846768 1.2278318 -0.64264405 6.1750684 11.564279 -14.13199 -3.4891365 4.961037 -8.091308 3.7048934 5.8703485 -6.618029 -9.835826 5.8115597 -1.5905597 -0.107872725 4.1581793 4.7769814 4.090858 -7.9823966 -4.0231714 -1.3633322 -3.8961399 -2.1165862 2.408063 -4.175109 13.943929 4.655952 -6.2401395 -2.330862 -0.0032070428 -0.29937577 9.388644 0.22518025 7.373343 -7.2459764 8.862473 1.2460331 -4.514818 0.3153854 11.001238 0.8895926 -3.328567 -3.020987 7.5453253 -0.08613378 -10.92815 4.032675 1.1500095 2.3054056 9.865359 0.05843804 0.28674042 -7.9396706 -2.7333322 -2.4119015 4.006572 -2.6234403 -1.26139 3.1966305 0.47105002 -4.443584 1.3850628 4.6750317 -0.14776005 1.7242643 -1.4612876 -2.5602107 8.725069 4.5120506 -3.8097935 6.60461 3.0115716 2.9085917 7.038519 4.04841 -5.372293 5.4983706 -1.7293918 -1.9325175 5.7573886 -7.632424 -8.053108 -3.78375 -10.513093 0.97620064 6.2890425 -0.59497505 2.5463417 -2.2611244 4.803095 14.495832 0.8427279 -5.394822 -1.3683594 3.7935605 -2.3263745 1.1496476 0.681539 -1.3191997 1.4140869 -1.6240827 -1.7781858 2.3150468 -1.3287857 -2.4656231 5.5751467 2.0413988 -6.5110445 2.6470711 1.1353896 7.6667533 8.552363 -3.39479 -7.5797043 1.5711038 2.8485215 -7.48528 1.6182477 -5.779224 -3.2502625 -1.8495572 -6.532245 1.4681644 -5.161115 -3.2183437 -1.8872888 1.9984593 0.4747676 2.7752676 2.682039 -2.1567724 6.271653 7.397081 14.223813 -5.896189 2.7284684 2.7304049 0.07038411 -1.5372742 -11.594481 -3.7168856 -10.939555 6.924961 4.4287553 -0.5662382 4.1885567 -5.4943714 2.208134 -0.24212724 5.1065636 4.3581877 8.037615 -4.2831764 4.3353844 -6.51575 0.40312153 6.670891 1.0034803 7.4470186	Picoxystrobin is an enoate ester that is the methyl ester of (2E)-3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoic acid. A cereal fungicide used to control a wide range of diseases including brown rust, tan spot, powdery mildew and net blotch. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an aromatic ether, an enoate ester, an enol ether, an organofluorine compound, a member of pyridines and a methoxyacrylate strobilurin antifungal agent.
5284054	6.4724135 6.0684056 -0.03746271 -3.8028824 -3.6626265 -8.244625 -4.292468 0.9205298 2.6048796 9.646409 5.3952694 -8.145915 -3.543271 10.027372 1.6536334 2.1090212 10.115977 -3.7223518 -12.460714 6.418822 -7.9332294 -10.554788 -8.393442 -3.4357016 -10.131593 4.459278 3.2415438 15.612247 -0.6188661 -7.1085343 1.6097678 2.0065572 -1.958926 7.847014 13.984286 -0.5601503 -3.5534952 6.525153 -6.636031 0.059168555 -7.8841033 -0.40760437 9.431424 -0.18674088 -3.9135084 -1.9022923 2.6696575 1.1616342 -0.842059 8.946262 5.1350718 -4.7967544 7.4921093 -2.7410789 4.9212737 4.3467765 -0.047260046 7.4452767 -1.7390351 -1.7662362 6.5502377 -8.441318 -1.4561645 12.670736 -4.178546 -4.0308776 2.8419971 5.8126187 1.4707288 -6.9958134 -5.5536733 4.045209 -8.28857 2.0666058 3.608573 -5.9521456 -5.3358254 9.731939 3.3345404 3.2419736 -4.4275036 -2.1513262 -1.8557954 8.411979 2.3948894 -7.717979 7.6421523 -3.7541072 13.492115 -5.15649 4.91034 -1.2217287 -2.090619 1.0879966 -3.231037 4.493015 0.44774866 1.8515202 -3.4418163 -2.954515 3.109802 -6.065485 -10.467986 0.50388974 7.715119 5.5936084 -8.3597975 -4.5229836 -5.428011 9.417382 -10.643581 2.7686458 7.033364 -1.3565428 8.874608 -8.422011 -1.4763818 1.7884836 7.664809 8.779694 5.944516 3.6229982 -7.2299223 -1.7281446 6.724284 -13.205689 11.677529 5.7947764 -7.954305 8.360475 4.435235 2.3538098 -10.786903 4.5026855 10.629715 1.4091033 7.103224 3.2765021 10.237823 8.515477 -8.402584 2.0190525 2.093684 4.200413 4.5919595 -4.172156 -8.844605 8.565159 -7.5380645 1.5971829 -0.15048996 -1.255609 -8.130279 2.0599172 3.5685456 -1.6042309 9.719663 6.5957217 9.970887 -3.5541596 -10.898445 0.49117565 -8.110993 -4.660146 -11.071679 -1.8219557 12.758092 4.464966 -8.085719 -2.7000387 0.026887879 6.0739784 1.872634 2.2658803 -3.7789004 -3.1123283 3.7146194 12.136068 -3.8621383 0.7516078 -4.0879264 5.6332154 -7.6543555 1.1879672 4.7524543 0.2927207 0.94461226 -3.5854728 4.230568 4.3126388 7.852988 8.722606 3.8692977 -5.4838996 3.0510314 5.4545584 5.842647 2.1216314 3.4972157 5.556672 4.68771 2.0554457 7.2336817 8.440914 6.237202 3.5272863 2.6637175 -1.2323842 2.2168694 6.6685324 1.8189225 -1.8023059 -7.719185 -6.6591206 -0.7905236 4.275525 1.0804762 -2.6776068 0.13213605 -2.9137354 2.7084777 -7.366922 -3.385162 2.99032 -1.6456066 -8.942888 -7.7680984 1.7939293 0.23185681 6.364679 2.2394972 -1.1672422 2.945721 1.9240518 0.7424297 3.0520828 7.3324423 1.1275444 -2.2140474 -8.220269 -7.1043224 -1.8546848 -3.6654093 2.461925 -2.3819106 0.99267626 -1.9126554 3.2261295 -2.6464646 -5.9400697 4.8385754 1.0410725 -4.0655756 4.2062726 2.280011 7.934934 5.340632 -6.681774 -2.6672823 4.419295 -6.630776 0.42364776 -3.4964843 1.0580571 -2.4426465 -3.3920596 3.5152662 -3.1925812 6.8845253 -1.263786 -2.3023357 -2.35416 -3.2189198 3.5177166 11.294998 3.05388 -0.7967479 -4.5795727 -0.72620344 -5.7691455 -6.4327884 -4.214252 2.1153948 -0.4123744 2.572045 -9.954647 -12.134692 -3.406453 10.920379 4.5529957 1.5962063 -3.2715082 15.560034 -0.1355029 -4.0147915 -14.4951315 2.1433167 -2.4972181 3.8511379 5.503578	5alpha-cholane-3alpha,7alpha,12alpha,24-tetrol is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
11674605	3.614869 8.558316 1.270504 -3.9570172 -2.555212 -6.869993 -6.022008 0.37318227 -9.371049 8.924959 13.384388 -6.364564 3.9727058 3.3061516 3.4734054 -4.2769213 6.659608 5.4311132 -13.816096 4.2515445 0.031697586 -2.4153004 -1.2046906 -8.045788 -6.491938 5.962068 2.024381 12.560756 -3.3537107 -6.651829 0.059661925 -5.9152246 -3.6538498 5.217493 15.990424 6.834147 -0.22927256 9.374693 0.21741165 4.4320316 1.1058286 -7.502821 -1.8796698 -1.2563572 -8.337542 2.9559832 0.2749715 2.169118 -3.151159 6.216868 8.856498 4.7797036 8.376314 6.3541727 4.163714 -5.1815333 -2.9759738 1.5559418 -0.07015693 -4.335125 1.122426 -9.686805 -1.7476131 12.515601 1.3587149 0.40419507 3.3900206 0.9780779 5.3738565 -12.502173 4.5903788 -1.871761 -4.2406435 1.0669239 0.3521431 3.0911741 -5.017092 10.065863 3.6196654 2.1567662 -3.5639005 0.68969107 3.1534634 11.196292 2.5918076 -0.58809215 -1.410886 -0.9927969 9.376322 -9.996384 2.3359735 3.5395877 8.901351 -2.9234433 -3.4837165 -1.5944247 -0.5679463 1.5427094 1.4451375 1.6744568 4.0161257 -0.08052677 -6.8231716 -0.5075425 -6.070907 6.6428885 -0.7169519 0.23772073 4.480225 7.3767548 -4.901221 1.1893355 -11.046967 -6.2611566 -0.1494088 1.9586072 -8.676615 8.308721 7.729006 9.780113 14.402463 0.574029 3.7872071 0.55505717 11.421629 -21.513126 11.472014 13.865253 -7.6519756 12.080203 9.631974 -7.4495244 -5.6170154 4.039397 10.746662 -3.518169 5.203423 0.2803776 12.304918 6.963186 -2.2659225 -0.63155603 4.1450763 5.730155 10.503358 -14.374326 -4.2349844 11.49283 -9.325074 -1.6473252 -0.42307377 -2.2053256 -12.547662 1.7963912 -2.3101745 2.1556993 1.0678693 8.886642 15.796389 -4.9525003 -13.353153 6.0351477 -1.7256386 -5.01928 9.792194 0.48113105 5.180158 11.738956 -4.6256266 4.8399906 0.25851908 7.1280007 0.9814807 3.751897 -0.4753688 2.7425735 12.564223 3.7230046 -5.302448 -2.1133025 -0.8798387 3.6975546 -5.5807805 -0.20732734 7.886898 1.4820865 -3.7538764 -3.270846 4.363268 5.920293 2.299377 9.494614 1.4387765 -0.7322638 3.1279047 7.640519 7.169153 3.6828618 6.406106 3.5194504 0.765146 1.9636848 2.5299897 1.4284757 5.0957065 -5.2911057 0.7843086 -6.7527547 2.0435777 -2.7864099 -2.7548926 2.97283 6.872961 -10.74038 4.427801 -2.8835623 2.7687101 -8.137197 5.641506 -5.3331323 -4.3004017 9.5821085 -6.6954107 4.8364015 -15.738591 4.3344746 -10.481321 -1.9755669 -4.5217295 5.2647753 6.539847 0.9569353 0.0036343373 -5.11629 2.634045 0.73358893 11.9023485 -3.5697193 -10.76661 -8.36619 -3.2479153 -2.043542 0.38571844 -2.3239548 -0.25381604 4.4444475 -2.456152 -0.54537725 -4.8802247 11.882837 10.648396 2.7399957 -2.770856 2.3916438 6.3411517 -4.128159 10.716272 -3.4057086 -11.217705 -6.314569 3.9354532 -5.706945 -4.414757 -3.8621707 1.3083848 1.446747 8.914169 -3.8429759 9.563856 -2.6504228 -6.138035 -1.2915314 0.7079708 1.8831888 -0.6477274 14.549732 -0.3180685 1.710192 8.076825 -4.878384 -7.31536 7.59394 -2.1542006 2.7206345 7.116351 6.904686 -0.28925586 -5.939759 9.170729 8.083744 4.0146685 -0.09673422 7.069168 -1.1310385 5.026316 -1.9330989 2.4521832 0.91830486 1.0057489 2.1378946	(4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate.
9549171	4.000276 13.464918 2.1004784 -1.5172576 -3.5436783 -29.439844 -6.902703 -3.7536404 18.508219 13.954451 3.2520165 -9.214842 -15.974572 24.902588 9.479434 1.2795384 20.001865 -11.798567 -39.1108 22.03979 -14.241285 -25.882343 -23.573881 -5.495188 -21.873615 5.6463785 0.6383647 23.649664 1.9005016 -12.016269 4.9019494 1.5731199 1.6039603 15.892063 35.090443 -5.160575 -7.628525 17.389944 -6.1114864 -3.0219226 -20.99986 8.7915535 11.068953 1.7556272 -1.9186622 -6.165421 2.1578777 4.4108706 -1.9361614 31.61983 13.978352 -12.089105 18.920591 -5.1769776 21.544601 8.273037 -6.811385 19.090044 -8.476187 0.17699236 11.519837 -14.489131 -4.7114277 20.618456 -11.018473 -5.107924 4.3044086 10.80116 2.1530643 -14.811899 -7.3476815 9.740132 -16.569702 4.720785 6.9178376 -14.713649 -23.202332 25.482195 3.0493608 9.126978 -16.045176 -8.828301 -4.3622046 12.540586 8.103818 -11.777482 17.31957 -3.626017 22.949772 -12.292808 2.2928689 -2.4012072 -4.824379 5.2230372 -6.4504147 0.22752213 4.488654 5.1997814 -1.7205484 -7.6691546 12.515993 -13.695216 -24.861528 1.2673793 21.308283 11.625428 -8.127974 -9.752007 -7.1609354 14.153551 -16.48828 10.832862 13.167633 -3.4216309 28.526852 -20.95574 -4.359619 6.3131075 20.142353 15.066493 13.759095 8.11354 -17.679077 -6.6789308 17.033228 -38.08031 31.995764 12.102103 -21.848007 19.11663 3.17148 5.465352 -25.326946 23.887613 36.912823 9.484728 13.531095 -0.035533577 22.488674 25.804234 -16.635448 1.4325789 5.589766 7.9995995 25.57372 -9.319065 -16.314175 26.715864 -21.811321 5.2610807 7.8234305 4.2925262 -16.145271 5.588771 3.5208397 4.9790573 28.693419 15.515915 29.416397 -10.443575 -31.18251 3.2166233 -17.929564 -3.030154 -7.018807 -5.9462357 44.6218 12.536454 -18.133314 -3.5977995 9.854428 17.651579 10.2084255 -0.18074386 -6.6605473 -1.4369676 10.217775 23.214443 -4.8491516 3.1051283 -17.033895 10.26972 -19.235434 -1.8990678 6.8375015 -8.836857 2.7148294 -10.975347 6.0801506 1.630343 15.829742 12.948237 7.2685075 3.0468712 4.663206 10.980583 6.9497957 -0.20541641 4.910577 8.588228 9.791409 -1.0898381 14.08796 23.699245 14.308896 6.978518 -1.672478 0.4250278 -0.29877198 16.457022 3.5802152 -6.353625 -15.827108 -11.469823 -5.413881 14.975316 2.1816156 -4.4166365 0.57494956 -8.13555 3.5798662 -12.014059 -1.6054103 9.317407 -3.2858872 -21.96538 -17.721163 1.858132 8.172908 11.608228 0.2071564 0.3238173 12.038724 1.9956061 -2.2017546 5.6639194 17.87572 1.6603277 -18.03891 -15.424116 -11.197565 -7.501973 -6.390091 0.28989995 4.412428 2.6488624 1.654274 -2.257297 -4.228329 -11.725927 7.086742 5.8033834 -10.02815 10.340657 9.48187 19.516153 6.821133 -25.441383 -6.3907886 8.196401 -18.885065 -1.5041875 -4.086264 -3.425862 -6.9386206 -10.635496 8.644353 1.1650245 17.682283 -0.722675 -1.0300562 -3.0093741 -4.443021 7.2803254 26.971466 12.637631 -3.9392018 -13.013227 3.44099 -0.8383188 -9.709968 -10.365644 1.8888713 2.5318656 9.243625 -20.334808 -20.859634 -8.092255 24.894941 8.989461 3.6960914 -10.120696 34.790535 -2.2307332 1.215426 -28.033533 -0.8804743 -9.66275 10.085053 9.647342	Solanine is a glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of solanidine [(22beta)-solanid-5-en-3beta-ol]. It has a role as a phytotoxin, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a steroid saponin, a trisaccharide derivative and an organic heterohexacyclic compound. It derives from a solanidine.
10087098	-2.0750313 2.3524091 -1.7450008 -4.3588505 0.3838192 -9.272623 -4.9217143 2.4793334 -0.15668754 0.96568686 8.039007 -8.658873 1.5035733 11.551123 8.083694 -0.29791018 6.7039022 0.0068273097 -12.456483 5.92945 -3.0722954 -6.725979 1.5342484 -6.5899 2.4996724 -1.9974632 -0.5074915 8.034042 -3.2687018 -2.4057338 -0.6337246 -1.3465487 4.067027 4.660167 0.8905426 4.6164804 0.111905 3.0254693 2.496363 -1.2930381 -1.669997 1.6583002 -1.1902232 -7.6169906 3.149353 -2.1292431 8.024326 -3.5663524 2.4981794 9.747834 6.463704 -0.025666535 2.5454698 4.740108 -1.4667337 2.779306 -7.192063 -4.4255977 -2.7238574 -1.472197 -3.542786 -3.9597464 -1.6616957 1.9019656 -0.9628764 -1.0837169 1.2781945 2.3587627 -1.186907 5.596234 4.318071 -1.2200664 -1.4694489 1.2475086 -3.5270965 -5.323335 -8.761552 11.496873 8.436016 8.664784 0.7795525 -5.3653836 -0.6511707 0.40486014 1.9136554 -1.6853203 -1.5936769 -2.7071686 10.775632 -3.6531417 -1.3657517 -6.288886 -0.72775424 1.2088273 2.8379273 1.4627092 1.7947942 0.56676537 -5.40262 0.21361777 0.6211437 -8.615057 -8.25634 -2.962014 5.1858444 1.5201827 -1.0209233 -5.619205 2.5060112 -2.0555186 -5.334148 -1.7293766 -3.1034336 0.4720859 8.096032 -4.4811034 1.5384815 -1.7013807 2.2194092 7.81031 5.0566845 0.24931677 -5.666277 -3.4404323 8.33097 -7.1036744 5.148299 5.4714293 -4.997369 2.1134646 2.7908583 1.4759386 -9.054086 1.1908128 10.054194 6.5701084 -3.308102 -4.31788 5.7788286 8.594283 -4.161087 -2.580386 -3.2407017 4.4902277 11.085752 -7.869523 -1.7212664 1.0169427 -7.040382 1.1495383 8.618529 -2.648594 -14.383638 3.9330595 -4.366527 3.5388167 6.582402 2.101035 -0.02000019 -8.382932 -3.6839323 0.032716624 -0.85586476 -3.998977 9.7166605 -3.3766851 12.650017 5.162497 -3.1835277 -4.3654804 0.48943692 4.093906 6.790541 -1.7947191 1.5605379 -0.60967696 5.423229 1.7436875 -4.1192226 3.0243948 4.9769006 -3.3037326 -9.687953 -3.075253 3.6422822 -2.6128683 -7.0495872 3.9874377 -0.58012426 2.773355 5.8042517 -0.6715802 1.0692761 0.2977297 -8.056352 -1.2615712 5.386165 -2.2179217 -1.7814012 -2.6214857 0.7730974 -8.095783 2.4834702 3.4833066 -2.141634 -1.0058919 -0.61773956 -0.8118537 5.135604 3.1977513 -2.4806433 5.845597 -0.24590975 -1.2322891 3.9070556 1.2519127 -2.1158462 4.725904 -0.28635788 -3.717396 2.0836086 -6.9533424 -5.531064 -1.2228589 -6.508827 -1.3675991 7.4650235 -2.288082 2.050362 -5.720147 5.5635157 9.633526 2.0393157 -2.5891573 -4.4786754 0.078588866 -2.2603838 1.4898524 -1.163528 -3.083472 1.3438112 -4.6837583 -5.151308 0.0670401 1.9486022 -2.4998233 3.0373123 -0.61296445 -2.645196 1.9664321 1.4694139 6.154007 2.9815757 0.21212074 -3.263108 -0.5769616 2.1996152 -6.140356 2.0184119 -6.823773 -0.085517675 -5.922718 -5.3620577 4.1324043 -7.513524 0.004794657 -0.49265575 0.97671807 1.4419904 5.089118 3.9627025 -3.329578 0.12068135 12.239152 8.913027 -2.4804478 4.155952 4.983634 2.588402 -0.63300294 -9.853437 -6.306271 -4.9930267 6.4538393 6.174493 -5.509831 4.548194 -0.36189702 7.6373777 1.0164458 1.44205 0.6029478 6.958909 -2.2261975 2.0330935 -4.8889294 3.1326468 -3.4135687 3.0475664 4.6626606	Oryzafuran is a member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 1-benzofurans, a polyphenol and a carboxylic ester.
71464495	3.4474585 3.691461 1.8770527 -5.723105 1.6521945 -6.9430933 -3.9276104 2.0219545 -6.2875705 4.276766 9.669476 -6.6149416 3.7505379 3.0879884 0.796808 -4.7382927 0.41700557 1.8565042 -12.11738 2.742369 -3.0810325 -6.442398 -0.079815134 -6.756294 -4.665456 3.5487256 2.5576582 10.426377 -3.3662355 -8.320677 -1.1458087 -5.5651894 -3.241896 3.300857 8.27368 5.909384 -1.1853372 9.087258 1.9595165 6.2907834 -1.8126589 -3.7840328 -2.0313742 -1.6317592 -7.435437 2.8072584 1.0360459 -0.7642456 -0.5754945 0.901091 7.03503 1.9523636 4.5277877 1.6021918 3.9301367 -4.1642547 0.8243526 0.21779472 -0.22966385 -3.778318 0.61541533 -5.62693 1.494419 7.070342 0.407798 3.319343 2.5572352 -0.6170401 4.913108 -5.9977465 2.5800655 1.2301702 -6.595841 2.2365644 -2.1416645 1.546957 -6.809152 4.3896756 2.2792044 5.9698057 -3.8821933 -0.3218739 -1.2809889 6.8897724 2.0268118 -2.0250008 -0.7682347 1.2735686 7.2096434 -1.8694927 -0.62856793 2.4747674 4.7405148 -0.17780814 -2.6143968 1.6998018 2.282455 0.13647886 0.78089935 2.434113 3.8810198 0.24469407 -2.5533924 -1.5150828 -7.698464 3.090622 -1.0858252 -3.5144854 3.303994 6.5473943 -5.0685678 -0.55555665 -9.850879 -2.9759974 2.8012784 3.9971743 -2.236573 5.784804 3.8862948 5.285636 9.71051 -2.229453 0.67531407 -0.34819287 2.9035752 -15.547633 9.332023 11.321987 -1.491976 6.056605 6.8906507 -4.9934134 -5.539011 3.3822465 4.8093314 -0.34112355 1.8906631 -0.25876725 11.698045 2.7934384 -3.4773793 1.3492558 0.9592899 3.1253276 9.17737 -11.41585 -1.0112886 6.6313314 -4.4355755 -0.94214475 -0.010688588 -0.6149456 -9.982024 2.2260392 -0.7765594 1.3714834 0.74771047 6.246749 11.462715 -1.9406097 -7.9188004 6.8202057 -1.0602555 -6.1899734 6.2903457 -2.7831383 3.2319543 9.723135 -2.553296 4.8593373 3.2941575 10.167834 0.19337186 5.8980045 -0.82526207 1.6840469 12.34675 3.373113 -6.020028 -7.2765627 3.968612 1.0767497 -6.0560155 -4.0073624 4.703931 1.871001 -8.281693 2.3790812 1.018591 5.0251675 6.843236 11.676064 1.2256104 -2.7604733 1.3263447 1.9928588 4.749919 3.8599086 4.0269146 1.544243 -2.6358593 0.11727455 1.5136068 0.5877886 2.1722558 -2.140356 2.418074 -2.5144095 4.2914653 0.738884 -3.3123956 0.66739106 2.9660997 -4.3027396 1.1178268 -0.4136886 -1.7887216 -2.3003473 5.87942 -1.4493117 -1.2164292 7.658245 -5.2184777 2.5421798 -10.496075 1.0467927 -4.6954064 0.8007298 -1.932357 3.1795056 5.771237 4.5888205 -2.273546 -5.2996535 4.0911555 -0.22875029 6.2247233 -3.0807652 -5.672915 -3.229001 -1.7462677 0.7529329 1.8636744 -2.7638478 1.7067448 2.1639383 -1.9855964 1.6089857 -3.2532716 4.0202327 4.192008 4.3852625 -0.2130256 1.1268668 0.61353916 -1.9836397 6.434988 -1.6229554 -3.4846132 -4.594014 4.3242817 -5.635494 -1.5712408 -4.311986 4.2238665 3.9473054 4.2581306 -2.8484857 6.127885 -1.5362172 -4.0935946 -2.28874 4.234572 5.478578 1.6830939 5.711758 -0.20404933 0.32262045 2.4004471 -5.1471934 -5.539668 2.391834 -3.3955564 1.5206957 4.3783975 4.327 4.2869945 -3.0148447 2.9050946 1.9364326 8.291784 3.9281006 3.533093 -3.2241085 2.0687537 -6.818292 -1.4650968 4.3055544 3.9562798 4.1207547	(2E,4Z)-decadienoylcarnitine is an O-acylcarnitine having (2E,4Z)-decadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester, an ammonium betaine and an O-decadienoylcarnitine. It derives from a carnitine.
11953821	1.1597888 2.2112634 1.4790401 -5.2294908 2.8234043 -5.798992 -2.2011964 2.9465723 -4.6376143 2.4693692 5.68426 -7.0446076 1.1398281 0.9448668 -1.1481421 -4.124072 -2.1091816 2.0489068 -9.888617 0.93613815 -4.379036 -5.622064 0.41149142 -7.2549157 -2.721333 5.270361 0.030291606 8.221835 -3.501908 -7.4741526 -0.5747689 -6.330825 -1.8904841 3.8608332 4.892249 5.2365994 -3.4849443 11.864974 0.46854717 7.8584185 -3.8147385 -5.0660443 -1.7094206 -1.8758074 -9.538112 0.8421523 0.71433663 0.5708454 -0.025878474 3.2902992 6.613125 1.2272483 5.804876 2.065362 5.736008 -4.600892 2.9040618 -1.2988518 -1.3824956 -3.1039631 -0.22291411 -7.9356236 2.5985541 7.857272 1.6422985 2.353912 1.2343739 -0.74727404 3.7614095 -3.2462816 -0.16709888 1.6437508 -5.6052814 4.0432415 -1.6538848 0.8749431 -4.42393 2.9701836 1.0338161 4.038505 -4.324582 -1.6262656 -1.5234374 5.057375 2.3631294 -1.3984267 2.7963777 3.4907858 7.3971944 -2.2383318 -0.92743284 3.9520433 4.015329 -0.15068021 -1.4922898 1.6311499 3.2790194 0.44788978 3.200149 3.4517767 3.7723784 1.4373229 -2.3228953 -1.389761 -9.3050375 2.3104603 -0.19355701 -3.0479038 2.9255862 8.315313 -5.46528 1.3325881 -8.305285 -1.1929872 2.5651767 4.0556703 0.446673 3.6567388 3.7334988 4.8564725 9.041006 -0.08407108 -4.064355 -0.8373445 1.62711 -14.189698 8.5103655 11.088344 0.7295629 5.505501 8.396077 -5.0711584 -4.5858345 3.1803522 4.583575 0.690592 2.609397 1.3734013 12.245411 0.8007244 -5.6355586 1.3622576 -0.18250011 3.6581006 9.917048 -10.769783 -1.0006809 7.235563 -5.3187547 1.1094645 2.4539535 -0.13619234 -9.836319 1.5878474 -3.5804963 3.4581003 4.0180435 7.25785 12.016589 -1.1870213 -7.9595327 4.7801824 -3.851555 -7.2326956 5.2634664 -2.6687808 4.0870013 8.440816 -3.0128698 6.3249483 4.9861093 8.680499 -0.020330708 4.4741597 -0.57920074 0.10727239 13.013788 4.3705745 -8.275321 -10.323014 3.524953 1.1440446 -4.727347 -2.4394083 5.708616 2.4370527 -6.94639 3.2633057 2.778544 6.7546616 6.7559566 12.156949 -0.60967773 -1.8173403 -1.0933464 -0.18127455 1.6626513 6.277574 3.3087258 0.6127814 -5.84497 -1.25976 2.3507223 2.0966156 2.5699883 -2.674087 2.1201715 0.18481724 2.6653705 2.7820845 -3.7692454 -0.6539327 2.070593 -4.876312 -0.3552305 0.5974649 -4.9367714 -0.69732213 7.0344615 -1.6389401 -1.8469566 5.662084 -4.7154837 3.2119265 -12.501118 -0.20579462 -3.7072546 1.2304462 -3.8670168 3.5550117 4.3328366 3.470901 -4.8428364 -6.073969 4.2233386 1.720597 9.161876 -0.839041 -4.603832 0.52108413 -0.4325374 0.41073096 2.5629623 -2.0959415 2.8838713 0.23906639 0.56621504 0.6318019 -3.1053467 3.236322 4.1884274 2.9871707 -1.3392336 0.8989161 0.6514673 -0.98803926 5.7521353 -3.3219728 -3.4367523 -4.0228457 3.8390563 -5.5528975 0.068145454 -4.323344 6.1657443 2.170176 0.62311834 -4.816408 6.322582 -2.0982969 -4.641734 -1.7892517 4.9723983 5.5030127 3.0538776 5.801493 -1.5348004 -2.9448164 2.5386195 -5.3954105 -4.149761 -0.81097084 -2.297681 -0.40652516 5.5084243 3.3905854 3.9252717 -2.8220696 3.1371167 0.69390327 9.737262 3.8892787 5.2982583 -3.1069715 2.7643633 -8.922525 0.3827916 3.075656 4.4628687 4.8235393	O-decanoyl-L-carnitine is an O-acyl-L-carnitine that is L-carnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-decanoylcarnitine and a saturated fatty acyl-L-carnitine.
448348	-1.940772 16.993162 -1.9924242 -9.731476 -4.0882087 -20.058147 -3.474236 10.403074 -1.1124964 -0.016815355 9.827275 -17.331572 0.50389254 11.212328 0.61575276 -3.9635475 2.8613782 1.5053052 -23.804325 11.927922 -16.58461 -14.260505 -7.188348 -15.770912 -7.308113 3.935872 5.0266533 13.331305 -8.555205 -15.152594 -1.6659818 -8.295693 4.508932 15.48422 9.209338 12.97541 0.39803627 10.385035 -4.6716228 8.966009 -5.4104137 0.67695266 -2.3606474 -9.938545 -14.177001 1.010734 5.7338624 3.5962565 -2.711681 10.217977 14.752138 1.692481 4.4717035 10.451138 8.238902 -3.0606935 2.8089252 -1.2110007 -5.4301167 -5.2471857 -3.3124714 -7.6985455 9.842407 12.435368 -8.479796 4.571302 7.186997 5.0439467 0.90220577 3.0188873 6.32477 10.759966 -11.396582 0.7718711 -7.5234156 -3.9710236 -12.60391 8.599638 9.34341 14.322982 -8.22548 -12.862382 0.13054207 8.540472 3.2674487 -8.804092 4.988867 9.383693 17.530628 -5.3297744 -3.4986544 -4.875869 1.1131978 6.3195095 -1.4987562 9.731858 3.1788003 -2.4797719 -7.725272 3.2460592 4.5423737 -1.075279 -15.658056 -9.123141 2.527081 -5.5323553 -5.4510374 0.8568694 -1.5899975 10.504269 -10.618061 -10.90739 -10.632037 -0.81480765 9.634231 -5.588668 0.9327271 4.9522233 6.348272 14.534998 8.377443 1.9958113 -19.278627 -4.1571445 10.510638 -13.977242 21.42568 19.94207 -4.2805758 9.574497 15.887837 2.5278666 -18.469997 9.552877 22.411093 -0.52268356 0.10834648 -0.96923786 25.505756 7.624864 -4.561882 -5.3973217 2.2184317 14.419871 22.611322 -18.866922 -4.6983547 12.855166 -12.000787 2.323191 9.677643 -1.4863837 -26.389215 3.2550712 -1.1828208 1.208036 18.700426 9.489139 12.975661 -10.272071 -15.047446 2.0395806 -14.280483 -11.888121 6.3642707 -12.77376 25.733564 7.0490694 -9.176563 0.2085076 -0.8755018 8.864837 10.370576 -4.102798 -0.88798434 -4.8811593 22.65591 15.223785 -10.99599 -9.791403 7.13726 -5.137859 -14.021567 4.9781003 13.285231 0.4138512 -5.0681524 4.8618236 5.4743032 6.292674 16.950085 13.333292 4.498564 -8.3371 -6.832656 3.6082282 8.00069 1.7109298 -2.7225378 -5.285322 -5.953733 -7.7315397 8.52907 10.220909 3.5819876 0.8113236 4.223564 -1.1225691 10.686949 8.234691 6.716864 5.056192 1.347267 1.6533488 7.7323713 4.9505377 -9.296733 2.9173434 8.632441 -2.519057 -0.95332116 -5.4558506 -10.669722 3.9192612 -20.377584 -4.046955 -1.1344179 1.0403452 -7.5474224 1.8439404 3.0524914 10.3237505 -7.39015 -3.9609954 2.3512113 -2.3684382 8.5664625 1.675933 -4.6150274 -2.7444332 4.799061 -6.877338 -6.1631775 -3.812268 9.44127 -6.1546774 1.1236814 -1.6808438 -5.98276 5.1181507 16.543196 9.13994 2.3419118 8.330898 -6.426001 -1.3655314 11.452457 -10.681399 -0.72621846 -2.6638873 4.06437 -11.934953 -6.5570607 2.584408 -4.7409544 2.1706796 6.032989 0.52387786 9.66119 -7.0909023 2.1690023 0.2522062 1.2795777 9.305052 19.94827 5.4154506 -0.62112737 -2.8969772 -2.9159858 -3.0474467 -11.46402 -4.089027 -3.9910426 5.6814947 16.439007 -5.7435355 -1.3677927 0.75047207 13.521131 -0.08860193 12.7970085 -4.7769 18.791685 -13.855205 -1.4878346 -13.661157 -2.2231557 -0.6938482 11.90694 7.5619483	1,5-dihydrocoenzyme F420 is the 1,5-dihydro derivative of coenzyme F420. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a coenzyme gamma-F420-2. It is a conjugate acid of a 1,5-dihydrocoenzyme F420(4-).
10486214	9.464869 25.484703 8.107865 -9.402337 -0.413486 -22.540932 -5.626192 10.52747 4.140895 10.980004 13.679599 -13.359193 3.6683846 3.3640049 -0.46578056 -9.120949 13.172768 1.116832 -32.466118 11.156457 -10.772638 -14.072568 -5.4064717 -15.318898 -15.950225 -0.01046103 1.192016 20.772333 -10.652327 -18.937828 0.2061609 -8.2538805 -5.3461304 15.5692625 22.712345 4.4888377 -2.8144114 22.78287 2.4927423 7.631938 -12.597848 5.661536 -5.2048864 -16.711096 -18.480791 -1.5718211 1.1568007 7.327251 -1.7280099 15.300808 25.481552 -0.44274935 11.957167 11.259804 19.59347 -9.174148 1.3896537 -3.616223 -12.42812 -7.2067184 -0.14159149 -19.44105 5.191409 26.111359 -1.9936984 6.717082 6.676749 -3.9499426 16.125185 1.5744495 0.22859263 6.46772 -24.846905 11.870634 -6.9319654 -0.18460672 -24.564705 19.326368 3.631658 8.870913 -12.693989 -9.097674 -4.483296 7.872341 3.4494696 -0.4729751 12.473723 15.02956 25.887625 -12.996295 -0.5661282 5.459777 9.560569 6.6797066 -4.872849 -0.16689745 23.82432 -7.142449 17.485296 1.3462584 14.386486 6.3422413 -17.076431 -2.9945598 -15.116095 3.45049 4.4276195 -11.869378 -0.03202398 23.365866 -10.459427 -0.752964 -15.456485 0.26503527 7.8225455 4.3353024 -4.9326897 8.727983 13.791941 7.22426 18.404097 0.28143623 -17.956026 -5.2780294 8.402844 -32.88674 28.310078 20.92561 0.7914158 24.239067 18.38093 -2.9025152 -20.079704 24.750309 28.432545 7.494834 10.0593605 6.9111743 31.395468 18.746275 -8.722185 0.16742942 -10.085819 6.5019746 30.889359 -30.640608 -5.5055175 27.556438 -18.430834 8.813618 11.896326 6.6899285 -24.809925 1.9962817 -4.005779 10.770859 25.724453 27.138958 36.245205 -12.746459 -35.842003 3.2237935 -22.45477 -10.340248 10.715277 -11.177813 36.539925 20.920937 -27.951778 9.286446 20.457596 25.697403 7.409318 8.662345 -4.4464564 -2.3572009 30.139568 18.23665 -10.787139 -10.111413 -1.4019474 3.3959992 -13.644598 2.2059295 11.254938 1.8063169 0.6636784 3.1340766 1.3327072 6.2376657 7.3004518 24.328787 8.719015 1.3715655 2.1066697 0.07815182 12.854352 9.102452 -3.2429914 5.340052 -14.323745 -6.388368 9.273044 23.538275 5.9864874 1.4884962 3.4865532 5.7375317 4.9359913 20.333754 -6.75737 -4.464 3.8136094 -9.316424 -0.95680636 9.327942 -11.37753 -1.0847561 24.021816 1.5139189 -7.6934204 3.3045926 -14.813167 15.210714 -26.965021 -4.772991 -9.200197 5.847114 -2.4790885 -0.019267142 11.953826 11.700914 -8.1904545 -15.180657 0.44151598 10.230288 28.813164 -5.521631 -16.081423 -4.15144 0.080782175 6.0940266 5.9314556 -5.2666397 9.269595 -5.622872 3.4976282 -2.3062136 -3.4848008 2.1272936 11.63069 -0.08829214 -2.5201266 -5.0838923 6.5051446 5.130772 5.5985622 -17.921892 -8.215828 -3.8177345 4.054945 -11.529191 -2.868741 -10.9230585 18.122423 0.27499378 -0.76224494 -2.8079376 10.533393 -7.6633487 -3.5901456 -1.378551 16.631992 -1.2684927 21.554588 19.041023 -8.963885 -20.756382 9.662902 2.1987696 -1.6342846 -5.947569 -12.958245 -1.8261966 15.230633 -0.21463808 9.300228 -18.665182 11.382811 0.92048454 19.178558 1.9664433 22.182528 -7.073612 13.138549 -19.160492 -3.4813697 2.5957437 9.810382 13.6220875	D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester is a phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has a role as an IP3 receptor agonist. It derives from a 1D-myo-inositol 1,4,5-trisphosphate.
25202213	-1.5618564 3.7637036 -3.1272564 -2.4216468 -1.1319735 -8.536828 -5.6184764 2.0333192 2.185572 1.5611844 4.970314 -7.4486246 -0.4424444 11.412681 6.8625164 -1.5200398 6.188958 1.9415326 -11.7123165 3.6406415 -2.696082 -9.377837 -0.63135445 -4.6187983 0.548805 0.63946354 -0.7420697 8.691896 -1.5264628 -3.8720746 -0.5136568 -1.428126 4.638054 4.937485 2.7201202 3.0268824 -0.5970624 2.9842257 0.63125247 -3.6550732 -1.4326342 0.1608322 0.9842179 -8.108303 4.00136 -3.8747456 7.0849504 -5.052228 2.0092304 6.6332088 7.7662897 -1.8735305 5.24741 4.9453073 -0.562427 3.5872166 -7.876187 -4.620867 -2.3895743 -0.8527504 -2.0165646 -2.7978535 -5.05431 1.5779505 -1.738591 -1.4391387 2.8895013 6.588693 -3.145021 5.2986298 4.23282 -1.1333741 -0.8705849 -0.90435034 -1.7011839 -6.3391232 -7.268198 12.309784 10.137175 9.529919 -0.43067184 -4.3015733 1.140217 1.0908073 1.3900619 -2.3411524 0.21450813 -4.623778 9.929061 -4.9214945 -0.5216003 -3.4553342 -1.8798947 -0.85633326 -0.40843883 1.6379004 2.3903027 1.0175741 -4.160514 -0.21399134 0.30213943 -9.209621 -9.827949 -1.5855566 8.125167 1.128366 0.2392306 -3.691906 0.8034831 -1.4775602 -3.9882042 -1.7511159 -0.8696948 -0.22170632 9.503755 -4.2795334 0.18824147 -3.0778582 6.270519 7.9710155 6.7584915 -0.67743754 -6.7773094 -3.2616212 9.779642 -8.928895 8.876803 4.2731237 -5.058651 3.1822267 3.7938383 2.0195107 -9.369057 0.8097554 14.946721 7.8359013 0.38502282 -2.8838532 3.6818573 11.148786 -3.411506 -2.3850813 -3.9713511 4.791917 9.517538 -5.398716 -3.3806453 0.94692785 -7.673357 0.18908778 9.324928 -3.5535095 -16.662243 3.440569 -2.7647948 0.5286537 8.804575 1.0298514 -2.8664145 -7.9441633 -3.501271 1.816369 -1.936299 -2.867725 8.168249 -4.7389817 12.208856 4.8005996 -4.559946 -6.295057 -1.1724348 2.1475356 7.0597067 -3.273987 0.12557082 -2.000082 3.408499 1.2742527 -0.81039906 6.638092 2.1480236 -0.8806888 -9.678285 -5.797629 1.8511851 -3.3162959 -7.616839 5.7275743 1.3934829 1.0029459 2.3902571 0.9616487 0.08612786 2.7588906 -8.515463 -3.0872135 5.48597 -3.9467964 -0.80570215 0.5028362 1.8975077 -10.526343 1.4975228 5.4777794 -0.16893652 0.26618344 -0.2362586 -4.8266273 4.914702 1.5811996 -0.87653613 8.917421 0.9367755 -1.4525582 2.9646077 0.6115497 0.6142248 4.2498384 -0.9107772 -4.1314826 2.1423988 -9.688527 -4.2808356 -0.22628918 -6.025291 -3.8018534 5.620083 -5.643992 3.4083395 -6.2691765 6.2732873 8.883921 6.4893093 -2.627091 -2.936171 -1.1320888 -0.9616237 0.5196531 0.7668282 -5.1440325 -1.2261885 -9.7668495 -10.081399 0.8692708 2.2494812 -4.7322555 4.5171776 -0.9546714 -3.9624872 -3.5603414 3.6709962 7.2309136 3.0031116 1.7318517 -0.9654106 -0.005486765 5.1578727 -6.9452925 1.1227096 -6.332202 -0.8176927 -7.2480607 -5.3176694 3.350847 -7.381681 0.21242952 1.3287575 0.86217767 0.9968152 5.0504713 3.5195763 -2.9421077 0.68212956 12.097115 11.361525 -0.751975 5.967845 4.052518 1.6628312 -1.9329275 -11.915196 -6.5682344 -4.884947 8.40081 7.7413816 -6.9089503 -0.3607251 -0.9553339 8.730114 2.9735634 -0.8546881 1.2321248 9.515149 -1.5457522 3.022254 -8.107304 7.063162 -3.1777623 2.1860485 7.1330314	Versicolorin A(1-) is a phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a versicolorin A.
53356699	-7.1081986 19.650791 9.473613 -3.8386862 -2.9569662 -49.4757 4.7861085 -2.0644214 27.297907 10.931146 1.2786875 -12.452537 -23.456705 15.332546 11.468573 -4.08771 14.651559 -20.483595 -58.80147 29.173046 -15.5065365 -40.42277 -28.203045 -13.092266 -20.467976 6.8923473 8.288011 17.052074 3.617511 -16.603699 7.4420495 -8.502653 5.0637336 23.254335 41.23755 2.0165477 -13.511222 26.01583 2.82036 0.8437112 -27.732517 11.529768 -1.7723875 0.84699345 -8.621601 -0.37742445 -2.9937718 18.59817 -6.0493174 50.616714 19.878328 -7.409806 24.69707 5.3697314 35.398987 2.9830678 -7.8039436 27.937532 -9.226924 -6.140571 13.254867 -19.570353 4.2389073 18.848408 -16.584036 -1.5641251 14.330708 9.96303 -1.3202436 -17.828232 1.4108382 11.77843 -27.777027 9.254321 -0.09867617 -15.135975 -40.346134 27.403706 0.37892818 8.232854 -25.13478 -18.744091 -12.403684 8.669069 15.422746 -8.737475 21.5535 7.225825 21.863148 -6.461896 -2.3320754 -1.8361348 -1.7952887 9.998089 -4.7168603 -6.2031136 20.432165 6.307702 -2.569387 -10.2408695 25.366922 -3.870369 -34.369514 -4.1842217 22.689812 8.637901 -6.734125 5.071498 2.656697 14.370666 -18.438335 12.89405 7.583444 -4.7934074 37.0706 -23.867863 -11.438518 14.683686 25.919466 19.921602 20.324627 9.680122 -28.579235 -9.191089 18.24782 -45.949596 38.857258 23.212719 -30.57157 19.97601 -0.12934464 13.103196 -35.256405 40.926266 53.534233 8.409849 10.370835 -7.973742 43.085064 33.213024 -20.258696 -1.6554062 8.188933 12.442467 52.9125 -22.750233 -19.311184 39.852753 -29.375097 4.627215 17.417284 12.453261 -26.376451 10.401337 3.2988455 13.305872 46.569912 25.945955 48.045277 -12.0586195 -44.853123 0.57954216 -22.194239 -1.5146806 12.092961 -7.03776 68.64961 17.821728 -28.803581 0.6182837 19.068686 27.89477 21.317913 -6.3838134 -9.711588 2.164571 36.732433 34.984097 -9.587001 -6.195113 -25.898523 3.1022658 -26.374414 4.0737033 3.764182 -7.004499 5.5901327 -16.893614 11.349993 -1.0417566 18.290623 14.778825 7.915585 13.881483 3.9859164 18.260895 8.855322 3.4714844 6.82374 4.7638583 2.0766156 -0.79545903 14.49259 33.043896 14.251912 -2.697628 -2.8470397 -0.020879745 0.43609267 19.329 8.263647 -6.2251887 -18.346764 -8.473906 -10.08869 20.30976 -6.7360063 -0.7577437 13.696166 -13.256559 -4.1725287 -0.672284 -2.9161553 25.713896 -14.957686 -22.543884 -23.347054 11.653921 8.128475 14.646584 1.6324887 7.532802 5.3671727 2.704035 -3.1323423 1.2533144 24.811712 -0.73283327 -36.347237 -18.787146 -6.1213326 -2.0042992 -2.3721702 -5.9416695 21.794846 4.0243945 2.1541696 -15.999233 -8.298889 -4.921525 11.943556 8.559281 -15.716281 15.870559 14.86297 18.572695 2.1409645 -34.232983 -14.430829 10.212665 -17.657164 -16.555677 6.0620894 -2.4667146 4.9119363 -9.28409 17.947746 13.16249 26.547173 -7.9121246 4.012557 1.922203 -0.28117806 3.1634312 38.24015 34.491142 -5.7208714 -16.520308 15.694072 15.576818 -0.7712169 -4.503672 6.560863 2.200611 24.785917 -21.554697 -15.826861 -7.9614086 30.297916 7.3266864 14.891156 -18.663128 45.50965 -6.9824834 7.6791744 -40.7167 -7.386051 -10.595537 21.766216 11.481025	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp is a branched amino hexasaccharide consisting of the linear sequence alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-D-Glc having a Neu5Ac residue attached to the inner galactose via an alpha-(2->3) linkage. It has a role as an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
12445012	4.3996186 9.81852 -3.1637046 -0.2427007 -4.3682704 -3.9498527 -7.1030645 -0.024979591 0.60234165 7.8418303 2.9338822 -2.6825004 0.13804232 11.346932 -0.82848763 0.42756417 10.752248 -2.2389538 -8.843559 4.7941747 -2.488347 -6.190639 -9.302977 -1.4265776 -6.696039 -1.7742857 1.6790674 10.295395 2.381947 -0.8551547 1.8072268 -2.0862455 -1.9720374 3.9203453 8.677171 -4.123738 -0.4114789 4.1234884 -1.7831951 -2.3362548 -3.3990655 2.1390996 7.2556105 -1.1084431 -0.702387 -9.046445 0.32237184 -2.1883798 -0.341031 4.3837013 7.7209964 -2.8690827 3.6408713 2.2439916 3.639464 3.8987188 -1.8848096 2.9503272 -0.5872368 1.7278256 2.14735 -1.6836145 -5.1584134 9.347288 -0.5992025 2.1282935 4.470648 3.1729333 4.0428596 -1.1169295 0.34137842 3.1200256 -2.311084 -0.8586158 3.6069171 -3.1116445 -7.058987 8.809612 5.16388 4.9477296 -5.947569 -1.1704197 1.5317897 6.4657574 1.6457531 -5.11014 3.4905453 -4.1057563 9.952182 -4.194381 0.17512983 2.3812833 -3.1911526 3.744534 -6.672572 -0.44488877 2.6346757 -0.6777023 -0.9916064 -2.6960661 5.1825886 -6.4220934 -8.802223 0.14303711 3.8759966 3.4452302 -3.5475066 -4.1696243 -1.4797312 3.3116477 -2.4481816 -0.43924552 2.6873395 0.033473834 4.6778874 -6.0183277 -2.0712173 -2.2898967 7.7276773 3.2800865 -0.52370006 1.3969924 -3.3438535 -4.5767193 4.6184487 -6.9446654 6.9001365 0.02192004 -2.332608 5.023058 2.2778873 0.15048248 -9.72915 3.2308216 10.331167 1.4462137 3.6999948 3.1774895 5.736782 6.504163 -2.1491094 -3.2154012 0.032146066 5.0984344 4.7275143 -1.9848819 -2.4939587 5.1618624 -8.034846 -0.39568293 -1.5789895 0.21195039 -9.422666 3.910515 5.0592885 -3.4709334 6.058199 5.3899903 2.465133 -4.522854 -6.3748503 3.6535645 -2.9216118 -4.7230735 -5.9747353 -0.81818795 8.797813 4.356499 -4.8466268 -2.759626 -3.6513233 2.8024726 2.5505764 -0.0778669 -1.7164484 -3.3296864 2.6780133 5.7557154 1.8553317 5.496743 0.07100245 3.6412742 -4.2223873 -1.8279179 3.0035496 -4.128895 -5.8998814 -0.9779256 5.6325307 0.49099913 5.7669706 4.8801436 1.4528099 -1.6977104 -2.5659068 1.8054428 6.5004582 0.13155037 3.217597 5.653697 1.1325881 -5.3729677 3.2742858 6.3219237 1.9552884 -1.3437202 1.8520887 -3.092031 3.6014826 3.9389546 2.6991434 1.0876665 -1.347797 -6.0968666 0.433143 3.7400496 0.66816115 -4.6704783 2.353035 0.2977435 1.9743129 -2.3697438 -1.5190079 3.492654 -5.722094 -3.8397837 -3.1315308 -2.280663 -1.2795826 3.271647 2.5976117 -0.66287756 6.7125864 -1.2273889 1.3254251 3.7226706 3.7183814 -0.41975915 -1.587712 -5.859164 -2.8633907 -4.8284354 -4.2019124 -1.7190938 -1.2455082 -3.3966274 1.0622814 0.49024233 -1.8982862 -5.4006586 3.426741 5.5257626 -3.8390567 2.899767 3.0787463 4.608722 5.5799613 -6.6561627 -0.7534158 0.8320171 -4.321644 -0.0796247 -2.1385431 -5.6846504 -9.619858 -1.8342762 1.5420412 -1.444861 3.5496476 1.2666178 -4.0096693 -1.0566556 -1.4160239 5.960566 2.9640026 -3.72712 1.32992 1.7312441 0.23937479 -4.792526 -13.239449 -4.6510725 -3.2923281 2.7466557 -0.68139094 -7.032837 -8.2164545 -2.9349573 5.901271 1.6720163 -0.5750591 -1.7388301 10.775016 3.336969 -0.16143279 -9.0831 4.780317 -5.434451 -1.6649169 7.6720023	Zaluzanin D is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a gamma-lactone, a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester and a guaiane sesquiterpenoid.
12309341	4.5948486 19.57411 0.95939946 -0.97040254 6.078922 -26.384052 -6.6718206 11.902887 13.124471 10.363794 6.378596 -15.295037 -6.1230555 14.491764 7.132781 -4.61404 6.5300503 -3.5763004 -30.594105 13.88881 -11.838597 -14.326761 -21.064701 -6.583874 -12.770764 2.6909158 -2.7338145 11.025615 -1.0872796 -12.655228 2.6011257 2.573073 5.3656726 8.558377 19.877907 -1.2750626 1.3090767 12.211732 3.7513428 -4.6198945 -14.132075 7.105586 -1.2760755 -4.117771 -11.092988 -0.34534556 3.9587235 0.92955464 -1.9081242 10.285028 15.879313 -6.712145 9.142406 6.035214 14.407254 -3.9969409 -4.5514655 -2.3892634 -10.075029 -8.036321 4.844549 -8.300466 4.614211 8.709146 -8.570232 0.98185384 2.4592483 5.0365553 0.7874741 0.9824189 2.2667525 4.784163 -15.626451 4.6406994 -0.0738327 -0.5570563 -15.266689 12.631547 2.9167855 7.090432 -5.1068306 -9.303453 -0.47244576 6.8456917 -0.13063365 -1.8092369 14.331494 2.8811958 10.330085 -10.891267 -3.5268683 -3.7096298 4.107077 0.08077259 -6.6104536 -2.5492182 10.063057 -2.5534117 0.17098 -3.5001194 7.8063145 2.0876076 -16.84448 1.2351719 8.598402 -1.1832716 7.2632384 -2.3822982 2.6558123 12.670409 -8.950998 0.97550225 -2.3070748 -3.3749824 20.983038 -6.18478 0.13366523 1.2150366 17.077091 9.907665 13.860772 -2.1923838 -23.944078 0.47888628 10.420027 -19.00441 26.793596 10.665603 -5.7510977 14.685971 6.510536 6.2095814 -16.568382 17.316792 29.936226 4.1239557 10.271716 -0.24854088 18.809986 18.16342 1.6044518 -3.5391195 5.5111523 9.143691 24.077166 -10.051792 -6.6814637 24.124216 -20.32622 3.7269318 16.76674 0.83459234 -22.902922 -0.10262355 -4.2185483 6.352521 21.18307 15.773384 17.837965 -8.837305 -12.204782 -1.7333167 -19.482964 -4.403253 6.156422 -12.697359 34.665306 8.061181 -10.674901 -4.5932856 5.9085007 4.1369867 15.878955 -7.2330875 1.7743751 -2.5130005 12.246088 4.8241105 5.30016 5.0034165 -5.438877 0.36744678 -6.320086 -7.6609507 11.557057 -5.240503 -0.16614017 -7.4388204 -0.26553148 -6.547758 16.962904 4.040974 1.4881746 0.90930253 -6.6405168 7.540847 0.20521101 -6.4597225 -2.5145755 -0.1473435 -1.3818977 -9.855653 8.629057 15.662735 7.4183593 4.100606 2.3177433 -7.258001 9.255218 13.654192 4.68816 4.3065157 -3.621574 6.5039163 -2.6777222 12.033182 0.88707197 7.049196 7.10029 -7.1085796 -1.6766175 -17.906546 -6.039835 4.816141 -8.681202 -12.196308 -7.7723775 -6.0618033 5.717589 -4.530912 0.13905014 8.846246 0.97784984 -0.7107994 -3.3597677 2.4858873 14.469565 -2.4647565 -5.2509 -7.269416 0.31853428 -8.192478 -7.564507 -0.6265991 7.6024857 -3.4020789 1.6503717 -7.096712 -1.912433 -6.055942 9.177016 7.9288864 3.2789443 3.2597535 4.517413 15.151314 -0.9954918 -21.52042 -7.052642 -3.1607506 -8.449656 -6.310701 -2.5524676 1.413385 1.1469872 -5.626453 4.700889 4.907441 2.8654525 0.43365774 0.71867335 6.7959247 7.8989944 -3.4103339 20.069107 6.5598297 3.2400534 -9.763569 -0.4723179 5.2024717 4.711753 -9.355692 -3.4077954 -1.0138276 6.726531 -15.3978 -2.8319943 -8.639989 5.9625506 -4.9877605 5.1788664 -5.0802665 14.838988 -4.764767 4.1938987 -13.598011 -2.8384712 1.4143574 2.744035 7.458263	Alpha-NADH is a nicotinamide dinucleotide that is NADH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NADH(2-).
6842	-0.36246958 4.2410235 -3.0055246 -1.8442862 4.486314 -6.0826387 -7.467065 3.1234627 -3.935831 3.3815613 5.6913705 -7.7859106 0.16705698 8.658373 5.7019615 -2.9930248 2.3602505 0.08420469 -9.719147 2.9389446 -3.6315823 -2.799128 0.021418348 -2.8333566 2.1253076 1.2528137 -3.8042192 4.7283225 -1.7057824 -6.24936 -0.4745661 -1.9491965 3.7837572 3.9242415 0.38605344 2.7658942 0.43877834 2.792358 1.808249 -1.7243762 -2.4124794 2.1637075 1.1856214 -3.7369876 -1.4873298 0.2891025 7.764163 -4.142882 -0.50242776 1.5796766 4.0837126 -1.1613276 3.4093626 1.5750211 -2.277398 0.058434695 -5.415204 -4.5944886 -4.3287206 -1.7434943 0.80901915 -0.52734756 0.10983642 -0.7257088 -2.6122923 1.1547793 -0.98801214 1.6864915 -4.098751 3.173503 1.7258079 0.26990417 -2.1634426 -0.869318 -2.1268396 -0.4204218 -4.0600066 5.8089914 7.2530265 6.853774 3.6976666 -3.5665812 -0.20614623 0.5262217 -1.2974075 0.23879656 0.016179617 -1.1427337 5.7009807 -1.7699765 -2.363488 -6.907306 -1.1145861 -0.63628805 1.0498887 1.5323609 1.3524834 -0.14805862 -6.1873875 0.5486381 -2.9977527 -4.5596395 -3.1769335 0.4792199 1.9837358 0.6728405 2.6837668 -4.48532 3.9358752 0.4078201 -5.0065556 -1.0640928 -3.6455805 -2.5999424 8.020759 -0.54093784 4.347106 -0.7030902 0.5043848 6.9836693 3.7327325 -4.2012796 -4.4974284 -0.10998675 7.068603 -5.8262477 5.45061 5.4630327 -0.45972764 2.7024624 3.4878912 0.74022484 -5.3910494 0.32011986 6.719144 2.967268 -2.2720408 -4.5621147 0.5095999 4.6174126 -1.6357907 0.018757142 1.6616075 1.7062527 8.157922 -2.2673988 -2.2024307 2.1642683 -6.530158 0.9910734 9.49745 -4.9163327 -10.820997 0.19323312 -4.759376 0.8686547 2.6349905 -0.48334035 0.69247687 -7.1989956 2.5100374 -2.132362 -3.6136284 -2.5884027 7.2614474 -2.683538 8.45149 3.9524431 -0.7864737 -2.7845817 0.9537213 -1.9229668 5.8520427 -0.18304355 4.707007 -1.1678693 4.1681027 -1.9986469 -3.332644 0.43076423 5.6719475 -1.0327219 -4.385552 -6.2197104 4.643486 0.6713526 -7.988802 2.0900736 -0.50727725 -0.014518187 10.141299 -1.7194451 -1.462971 0.21605419 -5.7663455 -2.6521103 1.5117478 -0.94398695 -1.1888889 -2.787001 2.510351 -10.05324 1.9467493 1.153242 0.63699293 2.0913322 0.7913162 -3.81671 7.715436 2.3168683 -2.9582574 9.061933 2.0285995 3.5533233 4.213811 2.6325474 0.10810158 5.4566364 -2.1606715 -3.2900012 2.7728875 -11.214393 -6.9910407 -4.1063037 -5.116539 -0.55597746 4.7845244 -5.10948 3.9639995 -4.0479913 3.5535197 9.831082 2.057549 -1.9588209 -2.616981 0.93932277 -1.1437238 0.72620255 3.3957195 -1.5556804 1.7330335 -6.3282914 -3.7373638 1.5210271 -2.642561 -1.4964671 5.042467 -0.008462027 -3.118745 2.3328774 1.0280116 6.886774 5.7545853 0.68308735 -2.737912 1.6543412 2.5288923 -2.0909274 -0.1780501 -9.078352 0.4612598 -2.4375799 -4.7680726 5.6108713 -3.8702106 -0.42730188 -2.236258 2.473085 0.21275896 5.9225326 1.832678 -0.32267463 2.7521183 7.7267537 7.960389 -4.529307 4.6494765 6.047696 0.9359865 -0.2704605 -3.6410666 -7.04062 -1.613006 7.099604 3.1626134 -3.4679728 4.8388987 -1.1570307 1.8844297 -1.4528197 2.215039 1.2278377 4.6215343 -3.1850793 2.7217536 -4.118568 0.5529826 1.7782527 0.31208712 1.0417603	3,6-diamino-10-methylacridinium chloride is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an intercalator and a histological dye. It contains a 3,6-diamino-10-methylacridinium.
49852351	-0.01309713 1.0863934 0.30567664 -1.9340615 -2.2338738 -4.042105 -0.09547871 0.12383309 -3.8995965 2.775921 2.8656301 -4.337029 1.1817536 -0.3687197 -0.19763258 -1.7518679 -1.412755 -1.25036 -3.7365255 1.6470245 -5.0650864 -3.1655505 -1.3769321 -3.6869376 -1.6989491 2.6559057 0.45967594 3.3367808 -0.11737542 -3.647819 -0.73952216 -2.7189693 -2.48126 3.3540933 3.6310983 1.004248 -2.219923 3.186537 0.5849169 4.4401193 -1.6315029 -2.6478636 -1.4485117 -1.4239137 -1.978649 0.67329526 0.16961451 -0.1384512 -1.18609 3.2717311 3.2391496 0.28484857 1.3964486 2.7473364 2.5607867 0.7922069 2.0747309 0.35519361 -1.8254057 -1.2003939 -1.7830096 -2.8927548 2.2438562 4.0068994 -0.8700925 0.9363898 2.8547966 0.45552748 0.08927368 -0.7932029 0.31664217 2.697363 -4.6663175 -1.3029014 -2.1182013 -1.3378415 -1.3979868 0.19241843 0.97539973 1.3577024 -1.5902519 -0.013850182 -1.6872344 2.5013661 2.0814383 -1.7044079 1.0500208 2.5879364 2.836705 0.6948897 0.32117337 0.69393194 -1.522804 0.21439253 -1.7750039 2.6942146 -0.4513027 0.85511816 0.112302944 0.20757465 1.8088827 -1.3641168 -2.0583537 -1.1283295 -0.54686046 -0.85658556 -1.2783629 1.0944005 -1.2449343 2.9630258 -2.3958743 -2.6533997 -3.9905496 -0.5964064 0.35811418 0.08480787 1.2398823 2.4757032 1.0144472 2.766175 2.9916902 -0.0017409846 -1.6043802 -0.41789117 1.153257 -3.5343025 4.3268313 3.9557672 -0.12934224 1.002585 5.750274 -1.5546855 -4.2330103 2.8198917 2.4173386 0.3396509 0.3198532 -0.37521222 5.294629 -1.3193426 -3.1726437 -0.6863591 -0.7404581 2.1048565 2.7644012 -4.1653137 0.56272745 0.93589795 -0.9495457 0.26188692 -1.6230456 -0.80023456 -4.6962805 1.2686778 0.5021641 -2.2312362 3.320726 1.0903553 2.6090918 -0.9576042 -3.1045468 1.2953638 -1.6962636 -3.1697636 1.0418522 -2.0272002 3.9938178 3.4988291 -2.1257105 1.1911185 -0.6033969 3.567329 -0.056701213 2.1673179 -0.8153314 -2.5100884 4.129533 4.1677065 -3.6633604 -5.026123 2.7171187 0.1593438 -2.7970786 1.1784565 2.4956477 -0.91151035 -3.1303957 2.8216727 1.5905879 2.6625617 2.7464945 4.456542 0.58569884 -0.8368728 -0.19614127 -0.13850527 2.9057872 1.5063039 0.05657527 -0.43711028 -0.77092093 -0.8639726 2.1332467 2.6539373 -0.48270303 -1.7066706 2.002597 1.2567167 0.6523893 1.57138 0.16838533 0.7145631 1.8755292 0.07708718 2.9805567 1.161312 -3.028212 -0.1804304 1.1845958 -0.0988567 -0.70627236 -0.64131314 -1.7720342 2.3763556 -5.8931904 -0.5797136 -0.056502417 0.9738344 -1.9690522 1.2341642 1.2626005 2.3476212 -2.2887526 -1.8960623 3.2244062 1.0026464 1.9684899 -1.5041237 -0.5912099 -0.29939723 -0.2628915 2.5371037 0.96862084 -0.77299637 0.3553506 -1.4229895 -0.18540367 -0.21536595 -2.810361 0.070130564 2.7659547 0.7307054 -1.0895213 3.5218103 -0.7044775 -0.7748597 1.8251654 -1.0206631 0.47022876 0.7578364 1.7803537 -1.2003872 -0.0007416606 -0.77158004 0.75525147 2.3540518 2.7014506 -0.028179836 3.9096324 -0.38560438 -0.5838957 -1.0880613 1.2725185 1.0338161 3.5746825 -0.5991482 0.5311773 -0.3926173 0.02237466 -2.3516173 -2.7896705 -0.22731723 -1.3758261 1.1858435 3.8316674 0.6920565 0.855867 -0.28762168 1.7892045 0.7652154 4.740341 0.14305866 2.009232 -3.7157636 -1.787928 -3.5734193 -0.877882 1.3669658 3.4520674 0.61866796	N,N-dihydroxy-L-isoleucinate is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-isoleucine.
12641016	0.63389665 2.1286316 1.1355283 -2.8226013 -0.85619134 -2.9087772 -1.4696064 1.3098505 -2.145201 2.5288453 3.2815707 -2.926835 0.9117438 -0.10141789 0.4432862 -1.3757834 1.5287603 1.2103217 -4.39061 1.5677872 -1.3594685 -2.162702 -0.48465505 -5.278147 -1.9218744 1.9763426 1.4425362 5.0305357 -2.1730142 -2.9636588 -0.33721995 -1.5305562 -0.25526613 2.6588163 4.46365 2.8487866 -0.59983313 4.1978946 -0.26526585 2.3412085 -0.6521964 -1.8976951 -0.21143414 -0.6867804 -3.0532978 1.5290109 -0.29696208 0.8986152 -0.6639034 2.2318454 2.129843 1.3000623 1.4300867 1.6773419 0.8204486 -1.6294326 -0.4375532 1.1710881 0.55419403 -1.9424917 -0.11490854 -2.4795048 0.5974574 3.843463 0.05728484 0.33335778 0.7153162 0.26490146 1.7284536 -2.2837446 1.7396382 0.5333162 -2.3551426 0.83199424 -1.356091 -0.51411635 -2.2660651 3.4515474 1.6108139 1.242331 -2.233893 -1.2045625 -0.22533089 2.700927 0.880427 -0.6189691 -1.4868736 0.6065185 3.8466036 -1.8829622 0.2751246 0.82631725 2.6411574 0.25688112 -0.42653897 -0.74669987 -0.011041611 -0.63141495 -0.22566116 1.5263022 1.8168197 0.5590453 -2.7380948 -0.9614877 -1.9357128 1.759615 -0.2479893 0.8505069 1.7258186 2.2076905 -1.598237 0.6375409 -3.7491279 -2.4099717 1.1615092 -1.1040155 -1.7928119 3.1292536 1.6428726 4.3485746 4.095995 0.6970864 -0.39111927 -0.44818234 1.7104332 -4.978844 3.4310246 4.2254205 -2.2337143 2.3802154 2.576392 -2.4278848 -3.020538 1.6788154 3.2791333 -0.3328898 1.1977823 -0.20504841 6.2423606 1.7661575 -1.8149788 0.85224515 0.57829076 1.9521856 3.9260757 -6.3599772 -2.958561 4.002716 -2.821387 0.5111983 0.45254183 -0.7806658 -2.8829198 1.1845719 -0.23529589 1.3124915 2.0161312 3.1503778 5.7889776 -1.2798245 -4.703493 1.2157128 -0.73968214 -2.2787569 2.4298232 -0.23057733 3.2504327 3.9439485 -1.9713576 1.8425041 1.0735251 3.4735832 0.4539491 0.76855797 -1.1761546 0.17543444 4.905301 2.1998003 -3.2702081 -2.9894547 0.48101902 -1.1847174 -3.293219 0.34725222 2.234686 1.1943941 -1.2858181 -0.17125261 0.77218217 1.6700054 2.068672 4.222308 0.44498807 0.26058167 0.46729544 2.387324 2.9461637 1.0404764 1.9510589 0.7311419 -1.7328653 0.28804523 1.5869768 2.140232 0.2872728 -2.329264 0.83279026 -1.2104396 1.1124693 -0.24701375 -0.97764295 1.0484961 1.7167817 -3.4084694 1.7217605 -1.2929428 -1.7059553 -1.6205606 3.0152173 -1.5109916 -0.9969621 3.2419097 -2.9961858 2.7968411 -5.0506473 1.3374457 -2.502219 1.5875547 -0.86412024 1.874191 0.7650363 1.1640531 -1.3377914 -0.9428576 -0.4451146 -0.8785565 2.967768 -0.7766895 -3.2323387 -1.1235399 -0.9697383 -1.0126077 -0.015385903 -0.7041207 1.2571213 1.1580716 -0.31704497 -0.36999172 -1.9850601 2.6126978 3.3443372 0.32391918 -0.55747026 1.2313445 0.881992 -2.0484176 3.4252937 -2.7162254 -2.1929955 -1.8887136 0.21938972 -2.8658264 -1.1398762 -1.2510914 0.5957514 0.79143566 3.4545732 -1.2135844 2.3945312 -1.6781214 -1.7001966 -0.68930525 0.8455456 1.6432508 0.6185598 4.601277 -1.036469 -0.9665692 1.1845704 -1.3338575 -3.173615 1.7558858 -0.3569928 -0.84751606 2.2512934 0.6552926 0.37397367 -0.8442968 2.5850291 2.915654 2.1756012 -0.23442325 1.6073971 -0.710601 0.68412066 -2.1627533 1.1561761 0.10987331 2.317066 2.1836026	(2E)-7-hydroxyhept-2-enoic acid is an omega-hydroxy fatty acid that is trans-2-heptenoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
132282059	3.2460277 8.886588 -3.3864481 -1.4169533 -5.5497704 -5.3304415 -8.156066 0.29225594 2.9447176 5.028128 6.0998125 -5.634525 -2.3884172 13.147691 -0.22661309 0.13831732 10.492512 0.5158926 -9.579355 5.0534344 -3.3276463 -8.024791 -11.180083 0.49962953 -6.9644246 -2.6926327 -1.564749 11.061381 0.02374956 -2.974868 3.5893102 -4.2638617 -0.34462786 5.6802278 8.1726265 -0.024671495 0.36894938 4.938436 -5.593294 -2.4824138 -5.216012 2.5344095 9.083527 -2.273762 -1.0818498 -5.5247703 2.7195716 -3.7700868 -2.0285838 0.39314345 8.336528 -4.5640693 4.096184 1.330861 -0.9720132 7.1008554 -2.2511077 3.8660634 -2.1667073 -1.3246912 7.09763 -6.0710344 -5.2342257 12.814372 -1.5286363 -2.3267584 5.4340386 4.9664884 0.31123292 0.87178254 -3.45828 -0.8764027 -1.9867738 -0.7689344 4.976605 -1.7812828 -0.37887844 12.661036 6.376508 6.9627237 -3.120843 -2.7295952 2.7951214 8.711851 1.4734106 -8.434536 4.935367 -4.2233677 14.165858 -6.9133344 -0.10555915 -0.7378217 -3.92171 -0.64582795 -7.9926205 5.8621445 -0.8021479 2.2237532 -4.331251 0.00096563436 2.5646315 -8.387347 -9.507572 -0.8647889 6.920012 4.174293 -2.009995 -4.282544 -4.0037675 5.279597 -3.897363 0.6495905 2.4681427 -1.014142 10.106623 -3.479035 -4.588557 -2.7969177 7.5904636 5.1209793 0.22264622 1.6147424 -5.653716 0.6166241 6.5823307 -9.608738 8.080706 4.280463 -1.8955975 7.033354 1.2237298 0.83879626 -10.396068 1.4716527 13.606852 3.564858 4.9045186 3.919596 6.5544343 6.4925256 -0.44746032 -1.5310248 0.25565788 3.2500691 2.0278475 -3.9961255 -5.6189203 5.4933534 -5.3290186 -2.9774976 -0.8607452 -1.6283883 -9.844252 3.6054506 2.4838884 -0.6409744 5.1837506 3.9540248 2.6319644 -3.5874314 -4.545929 1.3397 -5.598928 -3.952614 -4.9744554 -2.3388097 12.991794 2.415052 -5.7965517 -5.6855383 -1.7947404 4.2951775 4.3816376 -2.8020504 -2.9145348 -1.7409941 0.9848719 5.219983 -1.3522726 5.7930384 -3.346063 3.136319 -8.706172 -2.101725 4.5214767 -1.681936 -5.2471523 4.349585 3.3064413 1.438256 7.3819094 3.037428 1.7806214 -3.0290115 0.6084256 1.4212883 7.8811564 -1.6681118 2.0108204 5.114331 3.6592002 -1.9861903 2.681366 7.875328 5.4684467 3.383673 4.647981 -4.29604 4.3140955 5.030344 4.95101 -1.3767091 -2.0182908 -6.0654564 1.6493601 1.7271991 1.6371409 -3.205034 -1.9493939 1.9267867 5.033797 -6.8037233 -1.5545009 -2.0122344 -2.9410694 -6.84462 -1.3349719 -2.709458 0.56436694 1.8209126 1.4028505 -0.8166215 6.9837146 -1.797595 3.735371 2.4094675 0.086143315 0.96591973 -2.249874 -7.8191266 -3.809352 -6.4767666 -8.473215 1.4823842 -1.497765 -4.267666 0.20442781 3.5408077 -5.1967783 -6.21945 7.232889 4.5603476 1.0743122 3.2945237 -0.7548205 4.194066 5.2609053 -3.148374 0.3921726 -1.269596 -5.3960376 -2.5122511 -4.718211 0.33316302 -6.47396 -4.228734 1.1815804 -1.2019118 3.7628677 -0.5917696 2.0636632 -2.5118337 -3.8536677 8.168923 7.179911 -2.3354423 0.0054505914 4.3322306 -4.7146544 -4.9192343 -14.809361 -2.438455 -5.4191914 5.7349873 2.7021534 -5.8708997 -10.507862 0.4336937 6.77006 2.2422633 2.6339595 -1.5783671 14.58418 -0.1390183 -0.7518543 -11.925393 2.4333038 -4.3434362 1.0561532 8.065328	Dehydrojacoline is a pyrrolizine alkaloid that is jacoline in which the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol. It derives from a senecionine.
6326993	-0.090142876 2.323991 1.0070206 -2.012415 -1.3076622 -2.97842 -0.25843784 1.8303725 -1.5626576 2.2896047 0.7322924 -3.0881572 -0.14006542 -1.4505767 -0.6542101 -2.046929 0.7534426 0.5863694 -3.6121533 1.2945076 -1.8034896 -3.2569988 -1.200672 -4.6504955 -1.1958351 1.9356153 1.4780201 2.8177402 -1.9209863 -3.3172917 -1.0260792 -1.889616 0.4895453 2.8094206 2.0618613 2.4853375 -1.170505 4.257956 0.16435221 4.0890074 -1.9844079 -0.5970794 0.5550976 -0.33290148 -3.6831195 1.281391 -0.26650012 1.542526 -1.1450386 2.4923449 2.443019 1.0308923 1.2753662 2.004957 1.8297704 -0.49437198 0.539524 -0.31461224 0.545456 -1.1657746 -0.27931535 -2.8980424 1.0263741 2.6473298 -1.1567119 0.7930519 1.138217 0.027154282 1.0218605 0.025414303 1.5064586 1.9082508 -2.5807817 0.7995873 -1.1901618 -1.7091408 -1.7578536 1.2753536 0.4165816 0.9313624 -2.2976804 -2.6983097 -0.5629573 1.6142907 1.7237077 -0.96717715 0.0038158074 1.8059787 2.538324 -0.83281255 0.06437854 1.3057832 1.5259787 1.5488616 -0.3212351 -0.11157155 1.2426559 -1.1463853 -0.8492764 0.36667424 1.7080824 0.5135369 -2.8648372 -1.6007851 -1.931204 0.3770117 -0.85560846 0.8042318 0.9769697 2.6820085 -0.819193 0.30193928 -2.920669 -0.8742275 0.921727 -0.7798287 0.69177556 2.2931883 0.8481821 3.3205037 1.8582965 0.85249025 -2.5215144 -0.79936254 -0.007112235 -2.669232 3.537844 3.5185423 -0.8542019 1.7628484 3.0829947 -0.7575325 -3.1858714 1.8177531 3.3033571 0.41305077 0.69891286 0.42509833 6.692926 0.88702685 -2.0797102 0.5359369 -0.30365252 2.93181 4.524997 -5.4305973 -2.3789322 3.2883794 -1.8174596 1.7317616 1.3327887 -0.5658815 -3.03031 0.46768734 -0.26967824 1.654306 4.590734 2.9449067 5.0480556 -0.6396171 -5.334733 0.8264288 -1.3433735 -2.5218627 1.4140161 -1.5872341 4.640539 2.9914403 -2.7481458 1.7501707 0.96899855 2.3773904 1.4103225 0.14938278 -0.62321705 -0.33914992 4.9742565 3.5693672 -3.1807497 -4.1151485 1.3358855 -1.4006699 -3.567526 1.0085446 1.9020256 1.0197676 -1.7397168 0.5598949 0.89313006 1.3223393 2.5545273 3.9493806 0.9616403 -0.020303749 -1.151448 1.4080151 2.1523972 2.0211825 1.1450481 -0.19747329 -3.5546446 -0.8043627 1.3968612 3.2825165 -0.23523316 -2.1717012 1.2883961 0.42306715 1.486083 1.8386426 0.3792028 0.7460346 1.2020717 -2.4059052 2.297741 -0.7656019 -3.520379 -1.0676378 3.7995315 -1.0437376 -0.7756865 2.726243 -2.7923768 2.8058083 -5.38828 0.55999047 -1.2480181 2.483696 -1.6198348 1.4068036 0.53027314 1.3023803 -2.6997514 -1.3884015 0.092908174 0.38166136 2.9820604 -0.38623154 -2.225234 -0.43682426 0.10385601 -0.26148576 -0.20761438 -0.5054898 1.3562968 -1.6639059 0.1148278 -0.34431303 -1.9883354 1.0291523 3.600139 0.3905517 -0.97757685 1.2551882 0.21381655 -0.9790907 2.6100032 -2.4413252 -1.3585775 -1.7276934 -0.040901743 -4.134126 -0.39494383 -1.3103681 0.5886147 0.3470227 2.0739264 -1.0724308 2.1742294 -2.1347156 -1.9159107 0.7348846 1.7405611 1.979695 2.1141396 2.4981158 -1.5925992 -1.9466263 -0.13860565 -0.8602697 -2.3192046 0.5202053 0.6398851 -1.8531742 2.2826908 -0.81451625 0.51809776 0.27051204 2.2230628 1.4880719 3.7218242 -0.3345162 2.0285969 -0.6388767 0.592232 -2.893806 1.5669599 -0.25618678 3.333449 2.434681	6-hydroxy-2-oxohexanoic acid is a hexanoic acid compound having an oxo substituent at the 2-position and a hydroxy substituent at the 6-position. It is a 2-oxo monocarboxylic acid and a 6-hydroxy monocarboxylic acid. It derives from a hexanoic acid.
9543764	4.9738293 11.194834 4.629042 -13.746559 0.6967956 -10.149261 -8.250244 7.607601 -13.054243 8.727085 15.907166 -13.760067 4.418919 -4.2847943 -1.740965 -7.329185 1.7409263 12.284275 -19.095564 0.4198662 -6.9477468 -3.8274443 2.1496215 -21.631252 -6.16708 12.448836 1.2868052 17.685213 -10.504164 -10.529018 2.3116372 -10.994073 -5.0586786 9.370652 17.570013 11.513224 -7.6351995 24.370504 -2.172814 12.802787 -2.572974 -17.213598 -2.6493447 -5.606002 -18.333899 0.5891531 -4.157582 7.189049 -3.4789853 12.710076 15.264709 8.844184 11.920047 10.411785 8.351177 -13.255852 1.1842911 -1.2134843 -0.005591631 -6.3416905 -3.0271983 -19.96666 0.5232682 23.890255 9.697789 1.8289921 1.0986924 -1.7749288 8.952466 -8.086519 1.4442893 -2.9980793 -8.390929 9.365321 -3.957603 2.23555 -4.0493827 13.732692 4.5541506 3.8485315 -11.543378 -1.4937752 1.6348888 15.552719 5.384307 0.022902723 4.513368 5.0276523 23.363094 -14.146201 5.728566 10.1332655 12.571922 -3.0642765 -0.49035722 -2.3520327 2.8257983 0.42487046 8.950691 12.146426 10.302554 6.4365983 -9.990022 -1.5337777 -17.942144 9.961622 2.388817 2.0090408 7.1825466 16.952711 -8.294767 7.924298 -17.50206 -5.4962626 1.2905295 1.4154553 -8.066145 10.014698 12.101537 16.87902 23.669788 4.80769 -6.936228 -0.88399464 11.67521 -31.522675 15.923939 23.31156 -0.1462461 15.699461 21.040998 -13.938706 -8.153055 8.406308 15.385082 -5.2481327 8.286596 5.0294113 24.927923 2.9642665 -11.876661 1.3692364 2.111289 8.660167 20.709023 -29.692503 -8.922678 21.033352 -16.068563 1.4320447 4.2540927 -0.7231989 -15.202833 4.957483 -9.028791 6.3581915 8.726516 19.937162 29.56285 -3.6839623 -20.60492 5.9899836 -8.943171 -13.238472 15.88693 2.5141473 10.437083 18.999897 -9.274024 14.208844 6.930359 15.852639 -2.837421 4.0909567 -3.881209 0.17700176 25.927553 9.134791 -21.378841 -20.20411 1.8565329 3.546256 -9.248377 2.4181364 13.698488 7.2118115 -5.0282755 0.95660955 9.979408 16.094913 4.0228863 24.211262 -2.6893363 -1.2926143 1.0030357 4.377486 6.364861 12.555216 10.439522 4.6878676 -9.7902975 -0.18463136 6.332846 5.4707184 5.348082 -13.617635 1.8397651 -2.4655852 1.4397954 0.48311472 -9.048179 0.27834553 12.172577 -18.26752 2.064255 -2.745419 -8.529881 -7.2307158 16.88637 -7.0895395 -7.0019965 14.539169 -11.663248 9.680495 -34.72644 6.739484 -12.019127 0.24614435 -12.419343 12.879587 5.0384603 4.305931 -8.480638 -11.419287 3.6131747 2.2632883 22.997448 -1.1216265 -12.031231 -2.4175649 -2.963733 -4.964702 6.1271873 -5.2337484 4.087081 7.4500313 2.1386964 -2.962488 -7.665337 18.379156 13.714288 -0.43283045 -3.3576877 1.9358093 5.890923 -7.9148383 14.115724 -12.14786 -14.548063 -8.8612 5.1406755 -11.199925 -2.265058 -8.658694 9.985375 0.13594775 4.0042768 -10.82721 15.500016 -6.525078 -10.667884 -6.6213136 2.0567355 5.155904 0.6335443 24.722351 -6.742496 -6.1610546 15.332827 -8.419206 -11.267401 2.790552 -6.435141 -1.8503691 16.280052 11.336127 3.6201673 -6.214181 12.866237 11.942291 14.270241 4.4919314 12.18365 -1.2495849 8.715499 -11.311616 9.177557 -0.77167356 6.0587482 8.65546	1-alpha-linolenoyl-2-icosanoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and icosanoyl (arachidoyl) respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:3. It derives from an alpha-linolenic acid and an icosanoic acid.
5325824	-0.38771826 4.478087 -2.3534942 -0.08870313 -1.3403226 -3.772861 -5.388588 -1.6663138 -2.3807642 1.5741345 3.0517447 -1.9937258 3.1170735 2.9760594 1.3089757 -1.418018 3.0639722 1.4797151 -6.2614355 3.7491474 0.36266464 1.0165862 1.0897928 -4.1662545 -2.5501208 -1.9762142 -1.1282502 4.079566 -1.1625452 -4.9956474 -1.6727561 -0.95951545 1.4289573 4.5391045 1.885995 1.3243128 0.8492228 2.2931697 1.7606069 -0.7692811 -0.86669016 1.6028622 1.4458675 -2.8287299 -2.307521 -2.7804458 3.5801682 -1.9472274 -0.7302686 -0.8866546 5.4402924 -0.18390897 1.9214298 2.4538226 -2.4553573 0.033510126 -0.8531973 -3.8423915 -2.3757234 -1.8565711 -1.3945135 -0.3894986 -1.1098202 4.2111254 -1.8432331 1.9165484 -0.31356463 0.46105275 -0.14745569 1.4208317 0.4575154 4.7633715 -3.093776 -0.9108131 -3.2344096 -1.1233532 -5.3428397 3.975021 4.063568 6.7780867 1.9102805 -2.8240077 -0.2799878 5.3790584 -1.2080976 -1.5406172 0.31894705 -1.9874097 5.160263 0.10749701 -2.1810637 -4.102249 -0.19481646 2.8818598 0.3416202 1.8041651 1.1516893 -1.7304295 -3.5471935 0.0069929212 0.9768077 -3.0673652 -2.5354097 -2.2519355 0.70997363 1.6199528 2.06665 -4.051703 -1.0357982 3.8533344 -0.15872768 -2.9195797 -5.0541906 -2.7717779 2.6469316 -0.37641335 1.7778021 1.4324965 -0.30882847 3.144276 2.049253 -3.45267 -2.4975674 -1.0462842 5.5425763 -5.6081405 5.5001087 1.4972951 2.089903 2.844416 3.0222712 -3.252833 -6.050511 2.9547467 3.9466705 1.4958359 -1.5209423 -3.106019 1.4057178 3.279909 -1.8836163 1.029703 1.6489946 1.1951201 7.329986 -3.628035 -3.7358727 3.33342 -3.64411 1.7374213 3.9601333 -3.125512 -5.8325396 2.4339752 -0.15426445 -0.17735684 1.187303 1.7258896 1.0160859 -4.3562207 -1.0582659 -0.01724988 -3.0115213 0.28394437 1.6144614 -3.1728048 8.280904 4.8767233 -2.9339561 -1.7451677 -1.9085497 1.0592663 4.2037196 -0.7508926 4.002074 -3.1637657 4.4147253 0.90851575 -3.9441411 -0.09163192 4.286032 -0.66664344 -1.8025723 -2.4052358 2.4293346 -1.2089243 -7.8234396 3.6078746 -0.252995 -0.039512966 7.469351 0.26811504 0.03380403 -3.0587456 -2.3910098 -1.216985 4.871784 -0.65864646 1.3846169 0.058546692 1.3231635 -4.2433434 2.3142152 1.635175 1.2522256 -0.55347925 0.7682742 -2.1421137 3.3176627 1.6309441 -0.3596849 5.270737 2.196298 -0.0647915 5.8332205 1.7978595 -2.7362607 3.5986118 1.4935771 0.52091897 4.898566 -4.3922544 -2.5880089 -3.2992237 -6.1267333 1.0759243 2.7086983 -2.1379476 1.1653079 -0.3168819 3.195795 7.389317 0.3033789 -1.2919847 -1.249433 1.0115075 -2.4540133 0.5590874 -1.0547076 -0.8570611 2.734035 -4.150413 -1.9747373 0.17430459 -3.1441948 -2.2191439 2.742511 -0.2626667 -4.09086 2.0551317 1.6088527 4.3548994 3.78992 -1.3222067 -1.4728523 1.6399021 1.9267187 -3.002342 0.7467452 -5.0873485 -1.2801104 -1.8687837 -5.00972 -0.7488244 -2.6487322 -1.980693 0.09135455 1.8779073 1.7654023 0.82629496 0.34935594 -1.584171 2.2872207 8.366155 5.683123 -3.8671916 1.7720313 5.421882 -0.6777422 -2.376369 -6.9125915 -4.0098915 -6.3343587 3.5668137 2.8171215 -0.6390657 2.3715355 -0.6759168 1.809443 -0.95330524 2.8553326 2.246198 5.010757 -2.0814457 2.7241611 -3.1250787 1.1548707 1.7549868 1.9298323 3.1547077	Methyl (2E)-1,3-benzothiazol-2(3H)-ylidene(cyano)acetate is an alkyl cyanoacetate ester that is methyl cyanoacetate with a 1,3-benzothiazol-2(3H)-ylidene substituent at position 2. It has a role as a metabolite. It is a member of benzothiazoles, a nitrile and a methyl ester. It derives from a methyl cyanoacetate.
146170786	-2.056218 2.9293265 -1.2781286 -2.1735106 0.3666324 -4.755261 -6.103591 3.494698 -1.3271849 2.0790954 4.271619 -5.057068 0.32403642 6.2984853 3.4573388 -2.066369 1.1707408 0.5659892 -6.7840333 2.374531 -4.165532 -2.0953326 -0.094131716 -2.8279283 -0.1915591 -0.073365845 -2.133893 4.099773 -2.7141335 -3.4876316 -1.1766441 -0.6095516 3.3097775 1.9916799 -0.42414522 3.169479 1.6590356 1.2526356 0.8489858 -0.24830239 -1.8480572 0.91514385 0.60000414 -3.1179657 0.05673559 -0.9920541 6.0806894 -3.1888769 -0.014128715 1.9526023 4.665503 -0.4089768 2.9810872 2.588754 -1.4409896 0.15338865 -3.248156 -3.7826278 -3.549652 0.06701772 -1.1388292 -1.8272066 -1.0478638 -0.17836547 0.024429679 1.1740478 0.5678394 1.112402 -0.41080162 1.8602214 1.177374 0.49171814 -0.8181307 -0.12694192 -2.6916783 -0.6164871 -4.06906 5.499127 4.2206354 4.4740963 1.4239439 -2.5173004 2.185895 -0.4191374 -0.51827574 -0.37824482 1.3632965 -0.8924834 5.8159103 -2.016367 -2.677978 -5.074264 -0.7564346 -1.2464424 0.6263739 0.12099614 -0.19863129 0.91755533 -3.3813167 -0.16696529 -2.5404282 -3.4631925 -3.280123 -2.7473812 2.4194536 0.5028454 0.39881375 -2.7218564 1.472688 0.42896432 -2.5187173 -2.3588276 -1.5292628 -1.4000285 5.0163007 -2.1357977 1.21471 -0.27842546 2.9745708 4.2867417 2.9142573 -1.4851521 -3.6518443 -1.7006907 5.3619413 -4.1331506 3.413615 4.2180877 0.13968073 -0.029871115 2.546181 1.3355991 -4.602064 0.32767347 6.713595 3.9783847 -0.91250736 -4.2539225 1.3539912 4.817863 -0.5373764 -0.4630693 -0.8280649 3.6304686 6.831546 -5.129777 -0.39678997 0.53550756 -4.81055 -0.4145385 6.7538247 -2.6226482 -8.8996315 0.36725515 -1.9918727 -0.079921916 2.637911 -0.1762917 0.017265 -5.230383 0.1031143 0.5962242 -2.381271 -2.0660934 5.873246 -3.7641888 6.734667 2.070572 -1.5705503 -2.3956666 -0.58032477 -0.7239964 5.0188646 -1.8412112 1.9225783 -2.8558083 2.9734547 -0.52067125 -1.7235508 0.91261595 3.3853683 -1.091073 -4.8382463 -2.2707946 2.5053453 -0.38852474 -4.998003 3.3678176 -0.81166923 0.09014723 6.1334405 -0.94346875 -0.5626077 0.08709903 -4.397962 -2.4189048 1.7954756 -1.1233022 -1.8678018 -1.827549 1.1301115 -6.184026 0.49616954 2.2565007 -1.5021435 2.2537165 0.11988174 -0.8891777 4.9378943 2.506194 -0.6997747 5.3917775 2.0094767 2.511628 3.2469342 0.8243455 -1.1698658 3.789553 -1.6754085 -1.8365521 1.6529906 -7.744359 -5.142566 -3.3946214 -4.065259 0.7255671 6.247155 -3.7762382 1.7670832 -4.8367033 0.22448099 6.6376553 3.5419316 -1.6387377 -2.1502085 0.15801588 -1.9556537 0.8635256 2.0211368 -0.63412154 0.7655783 -5.7231984 -5.5098653 0.43263343 1.1368436 -1.8044115 5.060174 0.87344414 -3.694257 0.42688695 1.605339 3.4258103 4.347535 -0.6179171 -3.4340868 0.514249 3.0326352 -3.034484 -0.108144864 -5.555229 0.169052 -1.9286511 -3.591905 4.5541377 -5.4190345 -0.75202245 -3.0317986 0.006495256 0.6642455 4.153579 2.3630383 -1.4660825 1.3987076 7.2188525 8.289846 -2.4136384 3.846112 3.0024226 -0.1555003 -0.4706094 -4.6284018 -5.1317344 -3.0988076 5.527681 3.9969068 -2.7282228 2.1595318 -1.2005872 3.2191114 1.0260475 1.8839848 1.9987093 3.5665646 -2.3454878 2.4505112 -2.08791 0.6630913 0.1916543 0.4390434 2.45314	2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate is an enolate resulting from the deprotonation of the hydroxy group of 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one. Major species at pH 7.3. It is a conjugate base of a 4-hydroxy-6-(pyridin-3-yl)-2H-pyran-2-one.
52952012	4.1513567 5.417689 -3.81807 -1.466437 -5.9391847 -4.7215247 -5.856177 -0.48960465 3.3516417 8.352006 9.857617 -7.121004 -1.8866214 13.17929 4.6690683 -2.4612176 13.507921 -1.6401846 -12.33461 3.1638646 -2.0976865 -14.191251 -6.3519993 2.8357222 -6.1586413 -0.21377368 -1.5045184 13.3727665 -0.49599275 -7.8278255 0.23724519 -0.6817644 -1.9803656 6.705173 8.420938 1.3227565 -1.5357347 5.5313025 -3.111152 -2.208774 -2.9568424 6.379964 12.304677 -8.506428 -3.8349571 -3.4896722 0.6916516 -0.63156277 -1.0257819 4.706456 8.041918 -6.328526 5.965916 2.6562104 1.8190377 8.351113 -2.3165333 3.1529438 -3.292056 -1.7063355 9.3386345 -4.678699 -4.5258 9.942106 -5.568721 -2.8000572 5.4257855 6.7459316 1.160897 -2.6291475 -5.733736 1.8867047 -10.282281 -0.3518079 4.845123 -3.5676937 -1.9780259 10.193488 4.919545 7.4503303 -2.1940756 -2.546113 -1.4382523 9.102719 1.5293055 -5.7627583 2.539048 -5.375804 10.91774 -4.562775 3.1045134 -0.91157454 -2.8000262 0.9964809 -2.4744456 6.266196 2.5889838 4.630285 -6.7981124 -5.3741956 -1.0932785 -11.591638 -7.374355 -0.06562239 6.728314 5.010744 -3.507916 -12.691875 -3.5926363 9.259506 -9.805297 2.7400289 0.4196849 -2.0024278 7.899176 -3.1405783 1.0811998 -3.2045329 5.210634 8.005494 2.9553292 1.335063 -3.5078228 -2.558504 9.988803 -12.373567 10.372078 3.0278249 -1.764208 9.799562 3.7459922 1.1582155 -7.784531 1.3318262 10.352433 5.708238 3.5375404 4.3604093 8.35833 10.981422 -4.6668124 -1.6279207 -2.0049965 3.959357 3.8794675 -6.4067864 -8.081591 3.12188 -4.1050115 -3.0271266 -2.6995182 -3.553499 -10.741669 1.5192559 2.8184226 -1.6617428 4.809597 4.0034013 6.488264 -5.6753383 -3.8741097 3.843525 -4.691934 -4.5000114 -7.702523 0.19303557 10.080033 4.1597996 -11.886846 -5.253299 2.729948 8.779339 0.69487435 1.946074 -1.4949573 -5.169617 -0.79815745 6.6831803 -2.2367833 2.654259 -1.7363982 4.6111064 -10.074111 -2.305712 3.3221576 -0.59736156 -12.205848 6.101166 2.1775832 1.9604918 8.35746 4.451005 3.4100258 -5.444798 4.8126383 -0.81701225 10.08281 -0.4844762 0.19218656 3.149185 0.21192485 -2.6262364 3.090078 8.621265 1.5429918 5.293299 7.568495 -1.4291141 5.5184636 5.7191014 -0.5778521 2.8004713 -3.691701 -8.067965 4.2240777 0.67001987 -1.4172505 -1.3887403 0.3078054 2.8546515 5.043613 -7.1572576 -4.853206 -0.85091674 -1.0422513 -7.62732 0.39549384 2.0330296 3.1334646 3.7106056 1.7341805 5.1485977 3.000717 -6.5724277 0.84012747 3.6558142 4.6948004 -2.3282797 -2.6817575 -11.482429 -4.3851037 2.2687087 -6.410881 2.699889 -7.5389867 -4.941517 0.32175016 5.4344826 -4.8449244 -6.2928686 2.3856401 2.4778757 -4.5704923 -0.9529734 -0.80060196 6.9328723 4.8356276 -1.5898111 3.7642455 -1.1074669 -6.938547 -0.18781962 -6.7898917 2.3904362 -5.646632 -4.662722 1.3660687 -0.6921115 3.035336 -3.2521892 2.9393172 -2.370443 -2.759222 11.945782 6.2942157 -1.9032005 -0.5580661 4.5624866 -0.71892005 -6.1686635 -12.059596 -4.533201 -0.8590027 3.572588 1.2403886 -4.323816 -8.457865 2.082101 8.741825 3.4354546 4.940084 -0.65604717 14.33 4.0526557 -4.5550704 -11.225092 4.681963 -3.1531527 0.36816722 7.642713	Desfuranoazadiradione is a limonoid that is azadiradione in which the furanyl group at position 17 is replaced by a hydrogen. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid and a tetracyclic triterpenoid. It derives from an azadiradione.
71627249	2.1384945 13.428356 -8.866642 -5.6442666 -11.711771 -1.2813519 -7.503556 6.5103106 -0.5496935 0.30990067 4.8172593 -10.993565 12.023615 27.137733 0.2568461 -9.405226 14.0891075 2.361691 -18.160007 4.7586007 -5.7629414 -7.2664967 -2.0179384 -15.111314 -7.4072113 -2.5437899 4.2472224 14.432483 -9.68275 -7.677212 -7.6584377 -3.5867772 5.8548145 11.883152 9.758856 13.218076 1.9925516 8.973767 -2.4296367 5.3651013 4.8662343 -6.881741 0.5691348 -15.105499 -6.562969 -1.1803831 3.8025794 -2.1556683 1.1179613 0.20757705 13.250389 -3.281371 7.662986 17.381506 0.441374 -1.6100998 -0.29910332 -10.660583 -4.0337973 1.2676569 -1.0570275 -0.20950049 -7.11832 9.900268 -2.6738894 4.414924 0.29885 10.678848 5.412463 -7.3609443 12.593187 7.7164035 -14.594329 -11.414636 -5.872745 -4.646551 -14.63462 14.102985 19.994823 19.79489 2.3872743 -12.341245 6.650284 11.917232 -0.6279542 0.69317603 -0.78165 1.448678 8.081812 -9.467006 -11.90831 6.121841 7.035012 0.974841 -7.9186635 8.44261 3.7796118 0.64388156 -6.026924 2.9933395 4.465903 -17.264885 -16.973738 -8.094897 -0.25362357 1.6423146 7.618105 -8.244352 3.807287 1.3288363 -3.252984 -3.0260189 -17.420511 -7.9971294 2.5290694 -3.132322 4.1686263 -5.8257704 5.4240775 14.647389 12.994988 -5.3290687 -11.824502 -8.981302 10.645064 -17.888231 15.322602 -1.2529411 2.0091681 8.563028 13.58977 -13.149226 -17.194838 -2.2085814 21.145174 1.8322723 3.684375 -2.2334158 19.794552 17.59116 -6.16745 -7.023107 -4.3971424 13.349548 13.869881 -10.051067 -3.246818 8.141695 -10.480097 1.3696806 1.86489 -0.90970016 -39.30303 3.1326792 1.0961844 -8.922831 9.555451 10.549581 7.3678117 -13.962225 -6.6937294 12.161363 -7.8637714 -7.501068 10.414975 -5.9792504 5.483362 12.335974 -0.32399052 0.17477956 -7.07771 4.285208 6.3179607 -5.7797837 2.6845841 -4.114841 11.541309 4.7721753 6.2120633 6.516495 10.193459 -4.7144513 -6.0336785 -8.482651 9.520549 -15.239772 -22.031578 10.969802 7.0368996 1.7780159 19.964228 14.900697 -0.35803235 -5.3741164 -8.936491 3.1849546 8.482908 -7.2665596 2.8350816 -2.0804338 -5.866357 -10.400322 6.9210196 6.4108415 -6.310956 0.8025564 2.7346318 -12.541211 12.691268 1.933113 2.411802 17.653305 9.930784 -0.8941136 15.115637 -6.0004177 3.0313344 0.33065507 4.1321616 0.40702128 0.930784 -7.203708 -11.701808 2.886948 -23.015404 -2.941554 11.408459 -11.670809 0.69526637 -11.140878 1.1399155 10.510728 6.8074665 -14.2831135 4.5414 -4.8441076 8.407389 -3.7186759 5.9135823 -1.4103434 7.663099 -9.72266 -5.733553 -7.9506807 -0.6539448 -4.570368 6.0753164 5.263254 -1.2154155 5.4832983 11.391121 7.191927 -0.5106034 2.4581106 -2.288342 0.033938617 15.786043 -9.634996 -0.9242146 -15.003406 3.5477688 -11.675088 -12.64452 -0.3707679 -17.29873 10.413147 5.518636 0.15402244 2.3095875 2.8889194 -3.1962113 2.0900333 10.607289 15.687479 -1.718694 -5.81182 9.052757 15.641984 1.0737202 -12.178054 -22.501747 -4.4956145 -13.887568 4.413924 7.9080987 -5.804427 -1.6460736 0.5772088 12.815636 -4.2539077 4.005842 4.628722 13.985038 -3.391619 2.5246167 -4.240974 5.364812 3.4743607 1.2086543 6.514239	5-oxo-delta-bilirubin(2-) is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 5-oxo-delta-bilirubin (more correctly known as 10-oxo-delta-bilirubin; see comment). It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 5-oxo-delta-bilirubin.
45266874	0.13726175 0.2699629 -1.6055677 0.15178835 -1.6353971 0.71627986 -0.37077463 0.09652353 1.0543766 1.1755048 3.018071 -2.2610414 -1.4037735 2.0430908 -0.19809951 -0.5840975 3.7345474 -0.14165697 -4.4756155 0.9201956 -0.47512147 -4.9130864 -2.8485487 0.4123352 -1.3776802 0.6446042 -0.65754926 4.2933545 0.7779419 -2.5784855 0.91877276 -2.1676025 0.43521175 3.0845544 2.648927 1.0908849 -0.908875 1.8370303 -1.0636979 -1.0326 -1.6966219 0.95216405 2.8624914 -2.545569 -0.79686135 -1.1368401 0.3644298 -0.9526898 0.0039960667 1.3379819 1.8380704 -1.5917149 2.563094 1.832997 0.21917254 3.4434812 -1.4535713 1.1792432 -0.83890224 -0.56110543 1.5497526 -0.9254603 -0.47714797 4.369888 -1.0769055 -0.8144781 3.4113898 1.9110624 0.30444607 -0.04800718 -1.8107374 -0.6717173 -2.0373833 -0.5710757 1.2930775 -1.349805 0.23737264 3.7356646 2.4893005 2.6650856 -0.66621846 -0.5206514 0.3760092 2.55147 0.37630597 -2.130521 0.55143297 -1.1731217 3.9668171 -1.1739556 1.173954 0.369506 -0.9947524 -0.36523658 -2.1350667 2.3581643 0.36110654 1.5664454 -0.95983297 -1.2161356 1.2186756 -2.8985047 -2.746587 -0.05880107 1.928995 2.6284168 -1.0235269 -2.2968307 -0.88337356 3.2620645 -2.3097196 0.072571784 -0.134568 -1.3305492 2.1378222 -0.5540779 0.13487679 -0.19072011 1.3530087 2.5914624 0.77509516 0.17528377 -1.755501 -0.76132447 2.7456083 -4.2004776 3.4517758 0.44675916 -0.5311388 2.9705875 1.2913347 -1.1013354 -3.3556106 2.7767544 3.8555164 1.8391218 2.258515 1.3967656 2.7722974 2.478884 -0.37900317 -0.46601886 -0.90967953 0.85218614 1.2997408 -2.7585385 -2.7356799 2.82813 -1.8058232 -2.3227508 -1.1915019 -0.33256206 -2.8131063 0.2544486 1.2417663 -0.8226339 2.5352106 0.123743035 0.84348935 -1.2397367 -1.7047716 0.45704547 -2.33058 -1.343677 -1.0468502 -0.36076164 5.2341633 3.1470897 -4.3140135 -2.4589815 0.589527 2.690682 1.7196591 -0.8395339 -1.5632206 -2.3854206 0.8470646 1.5889436 -1.193735 0.5897262 -1.0754862 1.5412364 -3.1017468 -0.7726505 1.1880995 0.93251204 -2.8967223 2.2944353 1.408186 0.28484318 2.0794783 1.3874401 0.24002127 -0.61758995 1.1686732 -0.43189615 2.397206 -0.18982987 0.59932345 0.6974956 -0.45827124 -0.36268726 0.84734756 3.5592213 0.60703117 0.29731622 1.4126937 -0.7669278 0.4324446 0.77931297 -0.5735578 0.6160176 0.25656736 -2.9653947 1.8265071 -0.16852577 -0.32930487 -1.118701 -1.1449033 1.180713 1.5342169 -2.7382345 -2.4862142 0.24127546 -1.6334572 -1.9844049 0.5812625 -1.0201905 0.54487115 0.77406657 1.1672324 1.7068172 1.1548709 -0.5629041 0.23621182 0.98095584 1.1958569 -0.21919513 -2.3994093 -2.4767838 -1.0032961 -0.73020136 -2.0475101 1.5900959 -1.4433427 -1.8093325 1.3397086 1.3928739 -2.8651645 -2.0448318 1.628263 1.0388435 -0.25908327 0.3631398 -1.2605323 0.82037896 1.9526695 -1.091131 0.19209398 -1.1322548 -1.0112264 -0.6436617 -1.1491351 0.47444174 -1.106859 -1.6462188 0.6414339 -0.20277558 2.1108975 -0.20795323 1.2169585 -2.432431 -0.01351545 2.627475 3.6087065 -1.1812648 -0.015815388 2.130569 -1.1956996 -1.3820748 -5.3516097 -2.0686138 -1.2516651 2.1553059 1.2490247 -0.92017645 -2.563134 0.3971416 3.1064167 1.1163914 2.3798358 -0.89593965 4.467195 -0.40160358 -0.05582183 -3.776176 1.7958968 -0.20973822 0.074771404 2.5327172	3-chloromethyl-5,5-dimethylbutyrolactone is a butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organochlorine compound.
5288661	1.3487858 17.976286 4.2799945 -6.95215 -11.303101 -22.90567 -0.8844495 -0.041020453 10.306487 6.972059 4.461324 -4.763657 -8.754375 6.8300676 1.9939269 2.8786657 13.82296 -4.462045 -29.241642 18.060654 -7.846471 -24.303934 -17.080315 -8.901079 -9.525997 4.7799196 7.39625 13.908355 0.43988848 -8.941652 5.5866914 -10.795087 -1.2059864 13.721541 21.011803 3.0418394 -5.29436 16.865606 -3.5188541 0.41504902 -16.06208 9.664986 8.621536 -2.9928236 -6.095213 -2.264544 -2.681939 9.0290365 -11.608131 20.697433 13.2978115 -3.7425172 10.162744 5.6474247 9.407332 8.012019 -1.7930695 20.15451 -2.421506 -3.0289316 10.635418 -12.209206 2.3173878 23.00035 -8.710074 -5.157491 11.95078 2.4137778 4.917075 -8.556426 0.31668556 5.7507505 -15.341976 2.202087 1.9950536 -3.1837318 -15.116829 17.307474 3.7175791 9.701027 -13.926914 -11.773491 -3.014942 6.317578 9.195886 -9.195859 8.233002 5.117788 15.5231905 -1.7806004 1.2026074 -1.6498482 -1.7781594 6.065147 -1.9690284 6.179965 10.017616 -1.5923818 -6.4446683 -5.952593 15.016987 -4.90614 -17.573023 -5.9664903 6.9208746 4.73663 -6.518282 2.4152155 0.32130432 10.1853895 -8.553542 2.4376059 1.8305585 -1.5264808 20.274961 -10.774071 -9.708362 6.9541187 14.278196 9.292971 5.9778657 5.924455 -18.027454 -6.410387 11.677882 -20.959175 13.686185 17.404846 -14.626782 9.520464 -1.2341532 7.156934 -25.11633 16.368868 30.374342 -0.37900108 3.2246077 -1.2953484 29.380043 15.246036 -8.50555 -1.8411273 3.4216514 9.009303 24.269545 -21.155802 -10.544312 20.712101 -11.228535 2.6162145 0.91325855 10.460769 -17.31913 4.8808756 8.133749 9.81042 25.099789 19.181505 21.955366 -7.55286 -20.361382 -3.4591956 -11.392574 -2.038964 0.20775163 -4.616789 33.51767 5.370547 -14.781428 1.9389424 8.033441 10.173252 12.073071 -8.239042 -5.9829307 4.391853 27.847857 19.96668 -6.9278445 -0.6336404 -9.766249 -4.246933 -16.25933 7.309462 7.9893966 2.241274 -0.6467326 -4.431791 9.64574 1.650228 15.174082 12.049297 5.910019 2.4388602 2.6915307 11.174348 14.399003 3.64515 8.006768 0.228425 -2.4893043 5.2681093 10.007418 16.151794 7.8976374 -3.2713652 4.4254746 -6.553905 2.951023 10.077082 8.613728 0.2312201 -10.076735 -4.68788 2.1484966 5.245185 -4.7674475 -4.3110995 12.843333 -1.7675198 1.406474 4.257592 -5.550869 19.031952 -18.006979 -9.264377 -10.986134 11.925051 -1.1571451 9.338883 3.9638402 5.767726 3.5694103 -3.3453612 3.818917 -3.0864484 12.47603 4.12439 -20.70099 -17.608864 0.8303828 -1.3390924 -3.625197 -1.7736329 12.340359 -3.3008957 -2.9719908 -4.8632655 -6.774922 -0.63597536 10.814116 5.827599 -6.6019673 7.7344213 8.248671 7.131778 5.788463 -17.988228 -4.601178 3.7304654 -10.6277075 -8.82231 4.245114 -1.1786573 2.7261875 -5.914286 11.751418 2.1657255 13.002108 -8.073049 0.73846877 5.81387 -4.8475013 4.0571456 19.839415 19.026709 -2.780942 -4.996274 3.9443214 4.399921 -4.158946 -0.08859293 0.3690427 1.9782432 11.301715 -10.173351 -12.266455 -2.8055587 14.641216 1.5506977 11.568512 -16.3083 30.434347 -3.8437543 -0.3547532 -24.37567 -3.4819005 -9.439466 14.119967 12.003903	Alpha-Kdo-(2->8)-alpha-Kdo-(2->4)-alpha-Kdo-OAll is a trisaccharide derivative consisting of three 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units in a linear sequence with an O-allyl group at the anomeric centre. It has a role as an antigen.
6537099	-1.8441339 5.5277925 -2.143388 -1.978993 0.68358827 -5.7391043 -6.069906 2.404064 -4.383461 1.3281701 5.239764 -4.1311955 1.7225963 6.3873334 3.8262866 -2.2918293 1.4111454 2.4932437 -6.6783137 2.6111817 -2.5939915 -0.86692375 0.3021751 -3.941513 0.8720515 -1.4502176 -1.8085896 5.6854973 -0.9059161 -4.989438 -1.5186074 -1.7789581 2.444551 0.6939553 0.3060534 3.8009934 2.8005593 1.1590394 0.056159012 -0.79136664 -2.225759 1.591742 2.7047744 -4.260644 -1.7662027 -3.0052261 6.104171 -3.0007915 -0.6563998 0.3707391 6.166824 0.17350686 2.1536872 2.814219 -3.427074 -1.1340923 -4.4076853 -4.630781 -3.1117845 0.462295 -0.93533605 1.6504486 -2.0650845 1.2109809 -0.63795507 2.5943224 -1.0622407 0.4296883 -2.280936 1.9975513 0.8457805 1.7705669 -0.95311296 0.2620501 -0.87155557 -1.9397818 -4.6007233 6.8188677 5.7177753 6.586469 3.1775243 -2.6021094 2.4476383 0.7890292 -2.7904837 -1.2389016 1.4766171 -5.2724204 6.516162 -2.170813 -0.7417558 -6.195693 0.4059118 0.3107903 -0.32746178 0.95493907 -0.346119 0.20123023 -6.1516404 -0.24868971 -2.4691405 -3.8256514 -4.515355 -2.1196177 3.4492643 1.6759957 1.1959293 -4.0931506 2.6608055 -0.040584773 -1.37438 -4.2815294 -4.3021436 -3.1487403 4.9631042 -2.1874528 2.5381246 0.4487808 1.2931479 5.048367 1.5768557 -1.0979968 -4.0313044 -0.49852043 8.567487 -6.8661685 3.4964576 4.025954 0.53747 0.5928396 4.1304893 -0.8061011 -6.576917 -0.039534047 5.7444973 4.111407 -2.2457066 -6.3188133 -1.0049461 5.306841 -0.9590542 0.8853371 -0.0826907 3.4844418 8.557293 -4.2779307 -1.6015582 0.69417197 -5.0974464 0.30144426 8.684736 -5.8304133 -12.394571 2.6916494 -1.1021926 -0.73162615 1.5329012 -1.4386497 -0.44932815 -7.358786 0.49415168 0.6240189 -2.7372313 -1.9248196 5.414692 -0.5400277 8.437985 3.4745753 -1.666064 -4.063407 -1.2140297 -0.7670567 5.152702 -1.6074605 2.5981927 -3.0938215 3.9032788 -1.9370301 -4.315055 1.9901844 5.406526 -0.7586573 -5.941445 -3.4838119 2.044746 -0.17705806 -8.1311 2.8898802 -2.0702534 -1.4037116 5.457691 -1.7045337 0.0008040853 -2.0409014 -4.947283 -1.9675158 4.9343686 -1.2402204 -0.49960423 0.45008332 1.4043002 -9.13703 1.3420919 2.4355028 2.1284766 0.7240043 0.3466402 -5.0110774 5.6657505 0.53083783 0.17463876 7.599592 3.0552726 0.6619927 4.498706 0.33757722 -0.8851458 2.4731214 -0.55607456 -2.9510388 2.8273518 -7.0197372 -4.6707773 -2.986007 -5.996576 0.31727988 5.6308413 -3.8675323 1.9786853 -3.2438264 3.2253752 7.915606 5.1659966 -1.5234056 -2.140399 -1.875085 -3.8214207 0.14107153 0.12414449 -2.486238 -0.98382366 -6.454346 -5.1039233 0.3047262 -0.754939 -2.4219527 2.9689314 -0.5751239 -4.5585136 1.8698859 2.1325507 6.8262663 3.7616515 -1.3140154 -2.5124753 -0.0031158999 4.322982 -2.9692352 -0.8769425 -6.806473 -0.84208214 -3.956272 -6.138346 1.380931 -6.008636 -1.0835001 -0.469158 1.4643277 0.46095133 3.915063 1.9110044 -2.7351494 1.854594 8.173956 6.571694 -2.5710566 3.6307046 6.354148 0.2988848 -1.7332046 -8.466067 -6.372177 -5.1598763 7.642791 3.2507207 -2.3881876 3.2176492 -0.819684 5.321804 1.0253098 -0.23886718 2.411888 4.526315 -1.6282436 3.4961777 -2.6509151 2.6122198 0.6764798 0.47563517 4.7497225	Aurone is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.
5461069	2.9913344 3.1965733 1.9082568 -6.0985036 0.25356022 -3.4995415 -2.7484915 4.510588 -5.3060412 4.1011486 5.389632 -5.9822955 2.0745018 -2.3040347 -1.5576333 -4.4564 -0.006061822 4.8122587 -6.9816008 -0.7006643 -4.0129833 -2.866052 -0.18088068 -10.659366 -2.1186256 6.4774265 1.1388816 7.898511 -4.5665197 -5.2659407 -0.40774676 -5.1986613 -0.65248 5.1151304 6.7315536 4.8489704 -3.2178857 11.071461 -1.6214035 7.012601 -1.2815306 -8.075849 -0.035149742 -1.532203 -8.0528965 1.4364817 -1.8005089 2.0426147 -1.3233587 4.0811105 6.2685246 3.2157557 5.8641167 5.6425004 3.2404819 -5.8175054 1.1763194 -1.7236719 0.51627517 -2.6797354 -0.63475806 -8.321159 -0.3005407 9.975168 4.9775596 0.5810704 -0.15536232 -1.5585805 3.759722 -3.6821885 1.14425 -1.4661226 -4.2464643 3.2422593 -2.39114 0.66893995 -0.91655946 4.6079826 1.6062979 0.7425215 -4.9186006 -1.8315942 0.57494044 6.1185765 1.4195652 -0.16935393 1.1854914 2.5807781 8.406994 -5.16431 1.7884896 5.934725 5.2428546 -1.3795415 -0.51229167 -0.8769463 1.0163747 0.09811529 4.0552473 5.257248 4.11979 2.916614 -4.3690357 -0.8898624 -7.8456593 4.8968244 1.2578144 0.2333883 3.838681 6.907497 -3.9957714 4.452359 -7.8188324 -1.9098278 0.35150772 -0.08249562 -1.3215129 3.0960486 5.2325253 7.973008 10.7802 1.921481 -3.0834754 -0.4938485 3.4398203 -12.871174 5.5147867 9.212107 0.14873719 5.719538 9.588826 -6.8086658 -3.3259115 2.601618 5.447701 -2.2704906 4.0396132 1.5756736 11.400572 0.40082002 -4.9864383 1.2222767 0.68865263 4.6336203 8.346509 -12.694463 -3.8348904 8.452492 -6.637648 0.77288795 1.0219955 -0.45038298 -6.9556646 1.8511436 -3.6069283 2.39851 4.0790277 7.817389 11.870168 -0.8061085 -9.586962 3.2607017 -3.7813625 -6.2611275 6.6362185 -0.22486547 3.2202334 8.250257 -4.1804514 6.29946 2.9256496 6.657499 -1.0429922 1.7492296 -1.5239826 -0.2472505 10.324274 3.680062 -8.447525 -9.682242 1.9210421 1.6846032 -3.5764015 1.2418168 6.048215 3.237032 -2.7534804 0.5535749 4.007038 7.661896 2.0874274 11.074217 -2.2824805 -0.64599943 -1.0769067 2.2002385 1.982377 5.563404 4.489372 1.1502728 -5.4357934 -0.1783365 2.949624 2.9615314 0.96414775 -6.335506 1.0168431 -0.20247656 0.993465 0.38160098 -4.3077326 0.14210108 4.541915 -8.265211 2.0895529 -2.8917043 -5.192644 -3.3760896 6.652072 -2.7790534 -2.772492 5.8327317 -5.001238 4.35338 -15.101066 2.1482553 -3.7821631 -0.3009997 -5.6066775 5.1920843 0.513297 1.362141 -4.081407 -3.906994 1.390573 0.47098005 9.584402 -1.1483696 -3.4544864 -0.17473349 -0.7665814 -2.289958 2.094113 -2.0501015 2.1928935 2.7997222 1.7372129 -0.70369947 -3.7817755 7.2038174 6.1299934 -0.8410919 -1.4570497 2.1664393 1.6362122 -2.7838862 6.53442 -5.5635867 -5.920699 -4.779737 2.394678 -4.947746 -1.2413187 -3.3990965 3.699338 1.1070173 1.183122 -5.3897414 6.8521757 -2.6198204 -4.859396 -2.8211703 2.5233445 3.2723281 -0.4900536 9.0626 -1.856628 -2.1483722 5.08197 -4.3143845 -5.4105787 0.6434952 -3.0116136 -2.552088 7.1173368 4.1254187 1.6091223 -1.9273199 5.488471 5.3429646 7.730042 2.6633337 4.500457 -0.3694378 2.8664286 -4.7762246 4.3470216 0.390623 3.524134 3.8578625	Cis-vaccenate(1-) is a vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is a vaccenate(1-) and an octadecenoate. It is a conjugate base of a cis-vaccenic acid.
73707586	-2.1839292 2.1560886 -0.84869915 -0.17262422 2.6580343 -5.4827676 -3.961998 2.5046754 -2.4758756 1.9787605 4.2134676 -5.421328 0.992749 5.8973393 4.253021 -2.675919 1.7494504 1.4430568 -7.336975 3.6906877 -5.6360016 -2.639828 0.27644736 -5.247255 0.24261665 -0.4006793 -0.45252147 5.1835933 -5.3275113 -2.2095125 -2.7684693 -1.2708526 1.3177158 3.316444 0.8202665 3.9477503 0.032352924 4.692041 -1.5151355 0.67048615 -0.6701064 -0.75736684 2.5621562 -1.3771324 -2.8369079 -1.0963044 5.6597137 -1.516649 -0.32240236 4.387645 2.3132904 2.1054382 4.1362076 3.4017258 -2.0157237 -0.7481072 -3.037026 -2.9864113 -3.0842805 -2.0089717 -1.6989472 -0.8035449 -0.18312359 1.7327768 -1.7229533 1.5875796 -2.099976 -0.22590828 0.95268506 1.0096822 0.5678478 0.26204738 -1.0261952 -0.41788107 -1.4359099 -1.8122473 -3.3499353 5.291357 4.986676 6.8353586 2.7208338 -1.022769 0.5583113 2.3148103 -1.4877629 0.14842762 0.51762134 -0.11048002 5.04522 -1.3961089 -0.2364433 -0.22202459 -1.9805069 0.1315235 1.0119342 0.9972811 1.9189112 -0.6312477 -4.001977 1.2068965 -3.5212705 -0.59439147 -5.4990106 -0.42011702 2.5198667 0.61144084 1.6779957 -3.8684566 0.7705357 2.6879323 -4.3444552 -2.7503285 -2.8145647 -2.4029264 3.9435854 -2.6027956 4.5858245 1.7034485 0.55240023 7.804333 4.1888247 -0.21299148 -5.6752996 -2.4218109 5.8449755 -4.9471474 4.8195467 2.634596 1.3294836 3.7277389 6.934095 -1.5980515 -4.6422167 3.0091164 5.515052 1.2476977 1.0277894 -4.19861 3.5888069 5.9124336 -5.5135574 -0.0019696504 0.29708773 2.283445 8.219648 -4.234181 -2.573873 2.0784373 -5.100441 2.7526348 5.73224 -2.5408843 -6.4940267 -0.8657984 -2.0614045 -0.02258406 4.1700273 0.31358457 3.2191179 -4.2159038 -1.4505191 1.2295177 -3.71575 -2.7684119 4.6134715 -3.361834 4.5553885 1.9073427 -2.5145974 -1.1437938 0.50643885 2.0059252 4.178215 -0.7847636 1.0584856 -0.7547171 4.5267086 2.4847806 -3.3726583 -2.6473558 5.4165325 1.6763952 -2.7872193 -0.91552746 5.2685385 0.16753742 -3.266877 2.7598276 0.26729116 0.732981 6.7692366 2.3677628 0.5071585 0.46238434 -2.6314633 -0.5803717 3.7465265 0.9098661 -1.1889515 -1.999922 -0.55293024 -9.078702 3.9287539 1.856667 -0.6872376 2.2648413 -0.15093972 -0.15722433 3.9934113 4.2291193 -3.3422058 5.188677 1.505032 -1.0404463 4.5581675 0.5992809 -2.4090788 0.5129106 -2.115608 -3.3059604 -1.1696972 -3.595939 -5.232148 -0.3101442 -6.1580725 -1.229071 2.0725243 -0.92513293 1.7060426 -1.8906716 0.17484339 5.467431 1.1630769 -1.291509 -1.2706718 0.41029665 2.6482306 0.4038017 -0.60128266 0.23353694 1.5753598 -4.0226746 -1.6651077 -0.34787962 -0.16817647 -1.1451607 4.390881 -0.018715054 -2.9265044 2.082265 1.9708575 4.1895027 1.7500995 -0.044807315 -4.741365 -1.2225199 3.3400085 -5.049084 0.32906747 -4.6625443 1.4653983 -2.7193756 -3.4765077 1.9103929 -3.547271 -1.3411999 1.0206082 0.40821797 1.7224606 2.9038117 1.3684671 -2.1481454 -0.20955676 7.4622035 7.997025 -1.6637704 2.538094 1.7024513 2.3495913 -2.6929715 -4.667678 -5.71746 -4.4208584 5.0009704 6.6196885 -4.6197844 4.4679956 -0.19038284 6.6273203 0.26822895 4.8710165 -0.13868847 6.4995914 -2.7585492 0.9052325 -2.470176 0.054674976 0.54314506 3.0293186 3.4832237	(3-propyl-1H-indol-5-yl)methanesulfonic acid is a member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5. It is a member of indoles and an organosulfonic acid.
11571258	0.814078 12.047559 5.1070905 -12.218512 3.861409 -19.07341 -6.792891 8.742904 -4.7897873 6.260194 8.12557 -15.39261 -3.2923853 1.1883441 0.93023086 -7.149382 -0.6258265 3.236354 -24.955576 5.5142536 -13.658741 -12.689251 -5.083289 -22.18325 -7.2202106 12.200956 2.4284782 13.551072 -7.685986 -12.555562 1.5981711 -8.283039 0.39045072 12.036614 15.196699 10.093962 -7.5109997 22.493782 -3.7173505 10.452628 -10.730846 -10.696912 -0.06849688 -3.2873664 -15.877052 -1.2565114 -1.2803304 7.13996 -2.622049 19.545595 14.706015 4.962779 12.123072 7.492088 11.935747 -8.82521 1.6203231 1.4910648 -2.6406927 -4.5767484 -1.4091258 -18.021048 4.674764 18.993612 5.323302 1.6964241 0.10629322 -0.8060969 1.3486767 -4.328324 -0.69975567 2.7363055 -10.612121 10.296563 -4.405428 -2.5528796 -8.948258 13.349888 1.2112709 6.1751213 -12.285 -7.740404 0.15975296 9.9047165 4.3758707 -3.4875667 11.494395 5.0051847 21.607517 -8.33089 2.7455308 3.986764 6.2946687 -0.19106913 2.5752873 -1.548949 3.9241366 2.2155857 2.1292992 9.134511 10.074704 6.3059683 -13.54538 -3.7380242 -4.442013 6.9639254 1.1224558 3.627743 5.619726 12.867938 -9.784069 5.4938045 -10.764768 -4.286553 11.154078 -8.369875 -2.7246237 8.162972 12.262351 17.62693 18.574896 7.328355 -18.514263 -2.3116503 10.512091 -28.162281 16.23037 20.700426 -3.3394005 10.352704 17.037445 -4.84869 -11.963386 12.671083 20.182272 -1.4695395 5.23263 -0.6754768 24.616894 3.9888062 -13.526059 1.4745814 3.8596466 10.330008 28.453709 -25.20406 -9.624276 20.211962 -18.265753 4.3264866 13.412419 -1.6708441 -17.180908 6.753305 -7.8457336 7.7695904 16.379078 17.454987 27.72972 -6.2730937 -20.750153 2.6710515 -12.099233 -12.403909 14.505614 0.94017243 24.886808 13.83793 -9.778425 9.070181 7.568584 16.14846 3.9971373 -1.9494846 -3.8188477 -2.5581136 26.46541 13.265605 -22.31042 -21.295866 0.7984772 2.2287426 -13.610073 3.2795029 12.49682 5.332147 -2.4812381 -1.8692408 8.062646 12.23293 9.936355 17.625381 -4.126266 -0.8846333 -2.24842 4.571667 2.1517062 11.099541 7.359123 1.2137038 -8.43795 -4.8503556 7.8773227 10.984852 5.249758 -11.066507 -0.65931344 0.68891025 2.7512336 5.081049 -2.3786745 -0.107272 3.7443047 -11.792625 -1.3854692 4.529863 -13.229449 -0.20424998 13.834371 -9.966289 -4.342939 3.2158465 -8.056711 8.813177 -27.685633 -1.0157187 -8.342409 1.5084611 -8.143079 11.4616785 -0.026515195 6.2832394 -6.205306 -5.107461 0.25978965 -0.941079 17.93864 1.6372675 -10.918002 -0.83982134 -2.297809 -7.566655 3.0049136 -4.7061586 10.837845 4.740553 3.6701086 -7.8350306 -7.957556 10.740937 10.3661375 3.6823676 -2.0770946 6.0577507 3.152943 -0.9930879 10.01583 -17.612907 -11.927938 -5.4817986 -0.48433858 -11.060189 -1.9040258 -4.400515 5.948565 -3.0548096 3.6193664 -5.597093 15.30605 -4.350786 -5.572969 -5.0537043 0.74929625 5.5398564 13.810167 19.940386 -5.449155 -6.848059 11.693558 -2.164839 -7.8223586 -5.9063635 -4.3803315 0.04388231 19.816559 0.9609195 0.6454644 -1.9327433 16.544703 8.641559 14.035949 1.5215445 19.147276 -3.6432602 6.5954905 -17.78108 5.811624 -1.6810962 10.158363 10.700248	1-O-(alpha-D-galactopyranosyl)-N-(11-phenylundecanoyl)phytosphingosine is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-phenylundecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
676158	-2.3675113 4.0297165 -1.2838091 -0.76158565 0.39493504 -6.044627 -2.8179982 2.0593534 -2.4008899 0.8352891 2.140482 -3.3759727 1.6870794 3.8201401 2.4427443 -0.7540237 1.7156768 1.465739 -7.2465997 4.33664 -4.0967727 -2.8776786 -0.33412558 -4.5087237 -0.7963801 -0.44904467 0.21809681 3.9992425 -2.375502 -2.7219412 -2.0905385 -1.9569405 2.2236507 1.2919238 0.72046804 3.301395 1.447926 2.7385685 -1.0255033 2.8552172 -1.4288377 0.729764 0.8581048 -2.0140305 -2.6871676 -1.2180465 3.513577 0.06349886 -1.170807 2.9873981 3.631005 1.5119276 2.0447366 2.4496126 -0.061417937 -1.8307731 -1.2633436 -2.4417155 -2.7134376 -0.85707194 -2.1737263 -0.6349956 1.1068691 1.6978838 -2.1905823 2.5599608 -0.92317784 -0.08501966 -0.369242 0.970114 0.30346978 3.823945 -1.6832429 -0.19310598 -1.3292326 -0.2954278 -2.9373822 2.3314054 2.571034 5.6288195 0.5197785 -1.162234 0.98305523 1.1828656 -1.5095112 -1.322189 2.3525617 -0.34254843 3.8882957 -0.28236303 -0.31672758 -2.2070596 -0.7973307 1.2057688 0.37806717 1.4558024 -1.1082938 0.027934566 -6.3119087 -0.70188653 -1.0897417 -0.8698188 -4.446369 -3.781561 2.826882 -0.868529 0.5597662 -1.9936146 0.27878478 1.1410445 -0.12327211 -5.074514 -3.323037 -0.61359406 3.5323741 -3.3720658 3.6622667 1.9809768 1.5628572 4.996553 1.2174639 0.005759202 -4.678818 -0.18375461 4.728417 -4.0099883 3.2082334 4.7497773 0.53668535 1.5525093 6.24795 0.3052829 -5.8677 2.0107245 5.958756 1.7113798 -2.1444166 -4.798177 3.6333377 4.107589 -2.8930511 0.19502488 0.29123205 4.574371 8.136518 -5.728617 -0.5020009 0.53049505 -4.501176 2.57502 4.708618 -1.8627594 -9.480675 1.0067991 -0.26841167 0.002417013 4.7434506 0.55051696 2.3316507 -4.6376333 -2.0002716 1.3624662 -1.6771389 -4.3097515 2.8536549 -3.5038133 6.573801 1.894208 -1.5836052 -1.2814053 -2.3535 1.3054248 3.762884 -1.4166733 1.586517 -2.3942323 4.4511833 1.8565822 -4.0602436 -3.853814 6.674376 -1.8439953 -3.962075 0.065904886 4.899822 -0.12676722 -5.155716 2.153388 -0.12188843 0.74402356 6.846409 1.1071001 0.19625972 -2.621212 -3.472681 0.6137489 2.856759 0.28559306 -1.3736018 -2.3195128 0.018789023 -6.0933247 2.302288 0.58415353 -0.1077781 0.59436333 1.2524731 -0.5598354 4.977831 3.0509644 0.41412628 4.8633995 0.7259691 0.075970836 4.4561234 0.680791 -4.207118 1.1181294 0.56550133 -2.9218574 0.10301563 -2.5368946 -3.1532588 -0.53781736 -6.7712483 0.34976786 1.3880525 -0.5143634 0.64009285 -0.53409225 0.7985357 4.687605 0.92831457 -1.15548 -0.8360399 -1.0339881 0.011654139 0.011651915 -0.24112076 -0.42455253 0.9495964 -2.9108245 -1.9178559 -0.5271958 1.2240305 -2.6746688 0.65695804 -0.059742227 -2.8574708 2.8712323 2.4152923 4.052379 0.32508066 0.7731271 -4.3335233 -0.27596012 3.447124 -4.984164 1.0140167 -2.4010034 -0.40538967 -2.6589339 -3.659067 0.943697 -4.2171316 -0.25779238 1.1799256 0.34617537 1.4673264 0.038903087 1.6371356 -0.4901931 -0.030965328 6.2276144 7.3654127 -1.4764645 2.1064703 1.751406 -1.0715489 -1.9877617 -3.7145712 -4.342794 -3.5578234 4.367382 3.683177 -3.3115768 2.412841 0.10876267 4.194376 -0.74124354 3.2931376 0.4432347 4.916154 -3.3289092 0.36061996 -1.9075462 0.35893404 -0.010864291 2.4122632 2.3969913	(R)-indole-3-lactic acid is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-indole-3-lactate.
132274130	6.6938634 4.2675343 -5.869873 -2.7605782 -4.334248 -0.12549677 -8.866515 0.22667557 -1.0258911 5.9111643 3.2348213 -5.4548283 3.385355 16.864338 4.1979504 -0.27123645 5.8922625 -3.0652692 -4.081742 7.2217903 -6.6836443 -5.2571926 -6.640199 -2.6067815 -4.052547 1.383372 -0.97616184 12.277658 -0.8691453 -4.5493765 1.2495421 -1.0698115 -0.33922306 5.951544 7.6674523 1.7911417 1.9661107 1.997187 -4.1613493 1.604549 -2.9240098 2.0983555 10.048349 -1.9643393 0.5405453 -5.0523877 6.3452454 -5.8285546 -0.7980474 3.9603183 6.587417 -4.738951 2.9308178 0.38901436 1.5292454 3.6766443 1.243005 0.462014 -1.4708358 0.7653372 2.2739992 -6.0509906 -3.3273008 5.498025 -1.6100762 -0.56742907 -1.2248895 6.073694 -2.2496529 -0.91343594 1.0577258 4.409147 -3.0949984 -6.5814567 2.0736127 -3.0557208 -1.4905491 6.774755 7.5636363 6.500251 -1.3050898 -0.4967181 3.049143 6.1531663 2.2541277 -5.090115 1.9054686 -5.903915 13.979679 -6.4405828 -1.5058681 -1.4207599 -1.2861438 1.4360532 -1.8886523 5.899111 -2.0374882 2.3325167 -5.9168653 0.28073782 -0.6198459 -11.418933 -5.4764204 -0.13064916 4.845852 -0.4832002 -3.1560748 -5.75887 -1.9897187 1.5123712 -3.0202003 -0.3429639 -1.8900554 -0.55938804 4.4092407 -2.7040899 2.6094491 -0.8279513 4.738702 5.183233 2.287623 1.2621337 -0.36691833 -1.1974561 5.4191484 -8.625691 7.1534524 1.6180543 -1.5919267 6.713762 7.0724435 3.129168 -10.25697 -0.20878793 6.2529063 3.7949083 1.3736757 4.044504 5.237299 8.184011 -3.9559522 -0.54777634 -4.482504 3.017155 -0.17731881 -6.502916 -2.3489633 1.0787354 -4.512567 0.97863907 -4.1466527 -5.4208517 -9.45979 3.0741422 1.6849928 -4.3667054 2.5453248 3.4491622 -0.06371502 -4.1892624 -2.0248969 0.8972652 -5.196184 -4.0630045 -3.0100782 -1.5629056 -0.13387609 2.357926 -1.2578347 -2.555719 -2.311935 2.1450706 1.0214046 2.9578419 -0.8673929 -2.8197997 -3.4076517 6.0466523 -0.3593064 1.2345701 4.8213005 4.2276073 -2.0109043 -1.7764575 3.8157773 -3.2524154 -6.8639894 4.7282023 -2.232199 4.289227 4.8887796 3.1620002 2.394764 -3.8148623 -1.9567249 -2.0846646 1.7662725 -2.5688274 1.3738283 1.9266287 3.833264 -4.1427255 4.6373205 5.288528 -0.45072803 2.9884987 3.159117 -3.922746 3.195868 5.1329017 1.5399958 1.5218086 -2.1601405 0.96767175 0.80289453 1.9993784 -0.38586044 -0.047834277 -1.3789496 -3.084755 3.3039494 -4.7944183 -3.614504 -0.95660806 -2.7771232 -4.7672086 2.3706245 -1.0733813 -0.24991226 -1.7632065 2.9208071 2.6254447 5.621901 -6.847739 5.1761394 1.969572 1.3424819 0.47789958 3.2127118 -4.66671 -5.164236 -2.2797897 -2.5052986 1.4910514 -4.634108 -1.9096861 2.3573642 2.834031 -2.1438541 -5.4203916 -1.1248507 4.681778 3.4940636 0.18250489 -0.5135799 2.8272488 5.2635827 -1.8220376 2.7954838 -1.7021936 -5.8826647 2.8888886 -7.8060617 -0.5665807 -8.843005 -2.4397585 0.94743836 -1.5638597 -0.5558686 3.4747243 0.47963026 -0.31068355 -2.7504618 7.2015185 1.0853387 -10.562911 3.5437732 3.5737503 -1.1544458 -5.09671 -9.590685 -1.2648461 -3.0089824 4.019405 2.5796714 -6.588559 -4.740274 0.89314646 1.2533927 2.2712357 -1.2578712 1.8265198 6.2649217 -1.4228606 -4.080431 -9.536981 1.678731 -0.99286294 -4.7286263 4.530209	Beta-pinacene is a diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has a role as a plant metabolite. It is a monocyclic hydrocarbon, a diterpene and a macrocycle.
5312738	0.97045213 2.4048588 1.3421946 -3.843814 -0.41672868 -3.4206357 -1.6951423 2.2306018 -2.8936987 2.9037256 3.8555183 -4.101812 1.0307939 -0.7219602 0.12666857 -1.9025508 1.0417907 2.1947641 -5.422526 1.2597213 -2.064042 -2.5121531 -0.41146687 -7.285006 -2.1607082 3.3409996 1.4465108 6.1238213 -2.9995117 -3.4344664 -0.11076905 -2.152381 -0.27924836 3.3343768 5.275575 3.6263719 -1.5423812 6.360041 -0.70113444 3.3812993 -0.98026645 -3.4459178 -0.2983964 -0.8508882 -4.418978 1.384187 -0.83481044 1.3690717 -0.7605192 3.1182704 3.0619047 1.8684504 2.2315564 2.4314172 1.4873903 -2.8796103 -0.25443405 0.9508556 0.8136371 -2.3012946 -0.4810548 -4.038378 0.5773115 5.5931487 1.2056298 0.33025166 0.35972264 0.11563501 2.0949833 -2.6522477 1.5897545 0.00026114285 -2.7572803 1.8783574 -1.5974323 -0.44156638 -2.1528351 4.216606 1.7245119 1.3340306 -3.2737877 -1.4451785 -0.093631454 3.6378057 1.1745958 -0.58925915 -0.9372362 1.0015142 5.50679 -2.7469633 0.7225627 1.9323126 3.5560632 -0.04388926 -0.25211492 -1.0956597 0.11028561 -0.70237124 0.60257876 2.9176185 2.6245518 1.3918695 -3.384123 -0.9423546 -3.2871861 2.6453705 0.14991203 1.2168235 2.4256282 3.519529 -2.1898444 1.846819 -4.7736464 -2.5793998 1.3961656 -1.3321236 -1.9362266 3.5813034 2.5166154 5.807672 5.7995815 1.3830953 -1.5663759 -0.49383777 2.2101371 -7.043698 4.209833 5.618907 -1.917309 3.1260738 4.2276793 -3.681916 -3.348443 2.1388466 4.091171 -0.80037916 2.0661812 0.2670921 7.9369245 1.3900669 -2.8977964 1.1220729 0.7311782 2.5983067 5.438802 -8.41615 -3.8009462 5.6203938 -3.979298 0.6468103 1.0436509 -0.8465354 -3.5580683 1.5900748 -1.2169089 1.9890462 2.7893534 4.6353307 7.7939043 -1.167277 -5.869363 1.5169098 -1.6068432 -3.3249934 3.565422 0.17961358 3.863884 5.377521 -2.426357 2.938488 1.6160448 4.5770464 0.13281699 0.7990193 -1.5237385 0.01982361 6.745924 2.7210376 -5.253669 -4.932062 0.6306021 -0.9398197 -3.841499 0.4616346 3.2443728 1.9405034 -1.5329659 -0.1360479 1.6366792 3.0995626 2.3456762 5.9654 -0.1963245 0.21028876 0.2853785 2.6321094 2.8356154 2.120566 2.8408597 0.99378395 -2.857478 0.13047081 2.076346 2.5177498 0.59237766 -3.7668517 0.95561767 -1.167353 1.0166008 -0.31745893 -1.6589069 0.88338363 2.593898 -4.8565254 1.696924 -1.5733702 -2.8552492 -1.7626599 4.265692 -2.1248221 -1.5158322 4.0238485 -3.6996627 3.3352618 -7.7102947 1.6632397 -3.2093163 1.4873896 -1.8684233 3.1840303 0.5768599 1.4087008 -2.238835 -1.4707117 -0.48153365 -0.8279872 4.591858 -0.59887874 -3.7256088 -0.7368225 -1.1726086 -1.7023848 0.48748535 -1.0888977 1.6708686 1.8656274 0.16795442 -0.8545658 -2.5429864 3.7749035 4.0970297 0.022547454 -0.74578035 1.5807523 1.0183694 -2.455569 4.152387 -3.9548538 -3.3128016 -2.549732 0.29624823 -3.6643667 -1.1140823 -1.8885838 1.4037468 0.62580997 3.465713 -2.4047077 3.4489655 -2.0777588 -2.6557639 -1.3116548 0.9591084 1.981407 0.47362015 6.273188 -1.7545449 -1.6890293 2.3266978 -2.1038384 -3.9243245 1.4139044 -0.8851471 -1.3998399 3.405165 1.2900976 0.61130726 -0.7622461 3.4455826 3.8179314 3.2498667 0.14879255 2.2444818 -0.48919776 1.2330737 -3.0853503 2.232238 -0.05119744 2.9686956 2.938235	(E)-10-hydroxydec-2-enoic acid is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has a role as an animal metabolite. It is a medium-chain fatty acid, an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
5281679	-1.8646768 2.2282987 -3.242834 -3.0116363 -0.041669637 -7.2747254 -3.614657 3.8944445 1.8818865 0.54519683 8.148115 -9.209639 0.537586 13.761672 8.278775 0.1922436 8.146061 -0.46938753 -13.484466 4.8152857 -3.786547 -7.890228 1.2423565 -5.551549 3.3878682 -1.5822855 -0.006336618 9.650435 -3.6085951 -2.0695512 -0.8655375 -0.5682721 5.388921 4.514047 1.8219395 5.175047 0.07653113 2.3782794 1.8058839 -2.1211863 -0.3113888 0.63416505 -1.4340286 -9.1929865 2.926529 -1.0352844 9.276132 -4.0793223 3.5209846 9.554657 5.9297686 0.29881793 2.965052 5.658414 -2.10711 3.1183288 -7.4331393 -4.6907907 -2.7708557 -1.8651859 -2.7673967 -4.018677 -1.6323519 1.0922556 -1.6302588 -0.9945606 1.3766989 4.524003 -2.3884974 5.73876 4.883359 -3.6857634 -1.1368753 0.35446292 -3.1773324 -6.2507324 -6.842115 11.641485 9.783165 8.139126 0.84768003 -5.672572 -0.04875073 0.21447664 1.074557 -1.0650817 -0.88075984 -3.0241492 10.297261 -4.8439074 -1.777631 -7.234703 -0.6173109 -0.27770007 2.3080983 2.0764487 2.2427557 0.9281765 -5.8156624 0.97191733 0.3886129 -9.761541 -9.234109 -2.1838565 6.5298786 1.3557094 -0.7076929 -3.2351243 2.9586654 -4.480292 -6.118232 -0.25511992 -2.333982 -0.40554744 7.643774 -5.057514 0.61749446 -3.0908363 3.0039923 9.395833 5.0788684 1.2697734 -6.593325 -4.047122 8.347322 -6.3389173 5.3442063 4.2627935 -6.6990414 2.7003067 2.8015826 1.9649168 -8.79017 -0.16472864 11.639247 6.3151836 -2.6372254 -4.67373 5.1688175 9.83237 -3.9215906 -3.5789564 -3.238356 6.9023294 10.664363 -6.7052293 -1.7813125 1.1108152 -7.082262 -0.33951932 9.053971 -3.3864303 -16.88963 3.6091492 -5.064302 3.133626 7.0565863 2.4012325 -1.274126 -8.539033 -2.9932027 1.360926 -1.4574604 -4.55855 10.356071 -3.7941952 12.504968 5.5626125 -1.6294957 -5.56263 -0.664947 3.3567314 7.226376 -3.0209239 0.3502349 -0.1672253 4.6581693 0.77299887 -3.9780002 4.42195 4.1630125 -3.6436276 -10.36166 -3.9419382 3.4856555 -3.2444892 -6.1267686 4.2497487 -0.039617904 1.9693098 6.2256074 0.1593478 0.922229 0.9791131 -8.165647 -0.47634083 3.7056732 -3.1879714 -2.3360798 -2.8215687 1.0817375 -9.433225 2.9394963 3.823479 -2.1092257 -0.92922086 -1.017308 -2.541221 5.6754947 1.8896191 -2.7952147 7.145342 -0.19401136 -0.32048512 3.5807385 0.24015065 -0.9949256 5.483716 -1.3459145 -5.0855956 0.92421985 -8.0273485 -5.4807076 -1.1181788 -5.96245 -2.3444717 8.80207 -3.546363 2.7725163 -6.7722964 5.2923884 9.146823 2.6382377 -1.7306141 -5.3244085 -0.6374861 -2.5754943 0.7316164 -0.3801016 -3.881563 0.9898613 -6.9560575 -6.0154095 -0.1587949 3.115204 -1.5577902 3.6975837 -0.46734583 -2.2600088 2.155179 0.9267756 6.1088486 3.4714324 0.8776611 -3.905534 -1.2560972 3.251889 -7.5465856 2.18387 -6.4215155 0.16702577 -6.6918845 -5.338191 5.0116296 -8.083776 1.0818409 0.6876783 0.90000254 1.0459273 5.93146 5.8877997 -2.4194057 -0.3104659 12.060362 8.824596 -2.0522225 5.4939632 6.01059 3.020516 -1.6057469 -10.396238 -6.8094826 -5.672734 6.1282625 6.519995 -7.082326 2.8957963 0.43829647 8.4676075 2.579143 0.49814317 0.67132145 7.556508 -1.7580355 2.0518384 -5.615171 3.78792 -2.382006 2.7382553 2.8644896	Pinoquercetin is a pentahydroxyflavone that is quercetin substituted by a methyl group at position 6. It has a role as a plant metabolite and a metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It derives from a quercetin.
91845336	-5.133362 7.534025 3.8364208 -1.0784256 0.6664356 -24.481882 3.4105034 -1.2905905 14.636562 5.8588123 -0.26936635 -5.638447 -11.311356 6.396083 5.956739 -2.218147 6.8716507 -11.836784 -29.142382 13.354591 -7.4131002 -21.268974 -14.007052 -6.198353 -10.559843 2.8328547 3.9914443 7.761521 2.2984498 -9.268559 3.2882917 -2.698746 3.798932 11.38882 20.38274 1.5627041 -6.2066326 12.728291 3.4751456 0.93226635 -12.816804 6.3261623 -1.8321171 1.0998801 -4.4659076 -0.93616223 -0.87212974 8.141764 -1.2617815 26.405794 9.536414 -3.7607028 12.989429 2.1028798 20.379892 0.39574522 -4.6479897 13.24732 -4.005087 -2.4560184 6.646803 -8.699333 2.6651554 6.643341 -8.949763 1.3872167 6.840312 5.173245 -0.6062203 -9.256445 1.5836358 5.5590634 -15.918647 5.0309973 -0.4641075 -8.136417 -22.515125 12.951859 -0.13802803 3.5494509 -14.570392 -9.502837 -7.3670883 4.5345397 7.5768485 -4.285001 10.684147 2.5611854 10.554415 -3.8930433 -2.968852 0.44283992 0.1316802 6.6250987 -3.326817 -4.2689204 11.849802 3.1143684 0.57134557 -5.100363 12.517616 -1.7895623 -17.22983 -1.0462456 11.489663 4.3165174 -3.0736234 0.62558097 1.7572235 7.7756777 -10.490589 6.9279675 3.0092118 -1.9362209 17.762896 -12.256903 -4.0079455 7.937043 12.569398 9.76214 10.611275 3.7994857 -12.642931 -5.252686 9.095725 -24.01379 21.812351 10.655694 -15.801583 11.282049 0.34856138 6.8441453 -17.683502 21.69162 26.1752 4.653022 5.367838 -4.3910317 21.622158 17.648317 -8.711044 -0.8452543 3.3423471 5.9571548 26.91783 -10.653864 -9.483578 20.702354 -16.081308 1.6380756 9.819437 4.8900266 -12.812774 6.424426 0.6512736 5.3769293 22.72818 11.764593 25.155619 -6.6268773 -23.945465 1.5523949 -11.51309 -1.3353034 7.2693305 -3.5855553 33.58266 11.181848 -15.066868 0.080265984 10.721078 14.841996 10.194668 -1.2078006 -3.898058 -0.071256354 17.666183 17.514732 -4.703267 -3.1556833 -12.701946 2.211509 -12.868365 0.8636312 1.2956055 -4.334737 1.8803232 -9.038652 4.105013 -0.8714063 9.46164 6.630891 4.259363 7.328735 2.0135047 8.090927 2.7342873 1.8105035 3.2753491 2.7564526 -0.50321704 -2.668211 6.5540447 16.956703 5.295389 -1.0582862 -1.4932036 0.7996197 -0.3778517 8.835125 2.810757 -3.4888735 -8.438732 -4.276492 -6.051102 11.355976 -3.146423 0.00023750961 5.8595862 -6.451584 -1.9094206 0.7162114 -2.4867435 11.827965 -5.5581107 -11.029668 -12.030315 4.579763 4.4703097 6.6166463 -0.4091518 2.820309 1.958529 1.1205618 -2.8477259 2.191882 12.063017 -1.1803275 -17.23334 -8.223214 -3.4916666 -0.7571883 -1.317591 -3.8183088 10.302756 2.4838924 2.7574935 -8.792822 -3.6438098 -3.3998547 5.0016627 4.6668224 -7.2747416 8.322391 6.822509 10.501413 0.96533924 -17.437338 -7.24196 4.8721952 -8.380014 -7.2362556 1.8241696 -2.061927 2.221921 -3.9420717 8.587731 7.482526 13.269932 -3.0736752 1.0320522 -0.17266934 2.6896963 1.9641335 17.748173 16.417902 -2.9174473 -7.9299765 9.493308 8.814862 -1.4288242 -2.6324666 4.213813 1.327251 11.738479 -11.168976 -6.871773 -4.6222777 14.990465 4.2665334 7.8000145 -9.090472 22.028753 -3.089251 4.4806175 -20.0736 -3.712202 -4.4908504 10.216394 5.300523	Beta-D-GclpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-alpha-D-GclpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.
28619	-1.029559 1.1547457 -1.3173126 -0.41993976 -0.57210714 -3.714346 -4.018861 0.3432721 -0.9495962 2.7725322 5.0208144 -4.904966 -0.37247914 7.336839 5.147576 -1.7356842 3.4428568 0.14410083 -6.45834 2.070607 -2.0274658 -4.898409 -0.088679254 -0.6427799 -0.022238538 0.6441286 -1.9015895 6.113836 -0.38242397 -3.8948672 0.832006 -1.3814564 1.6197015 2.822481 0.9552648 1.9140487 -0.3211677 2.2358425 -0.4614735 -2.835275 -0.5318593 2.868097 2.9064498 -6.3158755 1.0452642 -3.575518 3.303322 -2.7198286 1.1281098 2.7290678 4.152802 -2.3804197 4.3141046 2.1380224 -0.8537954 2.9007854 -3.0108602 -1.8914503 -2.2751317 -1.1151675 2.7978122 -1.9807665 -3.054789 2.2457447 -0.4201622 -2.5832312 2.0850806 1.4795574 -0.5673936 1.3176587 -1.3748616 -0.76881635 -2.2037845 0.8821443 0.54611135 -2.2471375 -1.7831771 5.2689815 3.4628541 3.7804625 1.7044818 -1.79071 -0.5005541 1.1827966 1.4156792 -2.3854344 -0.23242916 -3.7348518 5.46758 -1.4519448 0.52089745 -2.8493268 0.45192218 -1.3716887 2.5095565 2.40982 0.4621916 1.622665 -3.2898884 -1.9089351 -1.933723 -5.575359 -2.818049 -0.96853304 2.9524019 3.2100892 0.18338151 -5.738164 0.7283574 2.6115167 -3.3071215 -1.059528 -2.8454943 -1.0822567 4.19758 -0.8978895 1.9075652 -0.9930666 1.4254287 3.3851135 2.2804363 -0.064792834 -1.0495274 0.48472956 5.9834013 -6.3686466 4.1272645 2.3202627 -2.2477887 3.0809422 2.0938456 0.5175294 -4.360581 0.5780864 4.780592 4.1692247 -1.0268478 -0.12228122 0.95103735 4.3516717 -2.4209144 -0.3907217 -1.1717736 1.6249979 4.9530888 -4.569774 -2.1051497 -0.7925829 -2.8175206 -0.10391028 2.7077613 -3.9499958 -7.1463356 1.6420197 -1.3152297 0.15443382 2.0569534 0.06219159 1.5866112 -4.098624 -0.9644573 0.24730815 -0.5202627 -2.4444578 3.7052588 -0.3062651 5.5462737 3.9668512 -4.69661 -2.7805614 1.5962309 3.5555894 2.0381217 -0.3677632 1.4595007 -2.7851093 1.2483258 1.1321847 -3.1785657 1.1603265 2.1949105 1.5023351 -5.119426 -3.0337658 2.6616309 -0.14140083 -7.5632186 3.862251 0.12620896 1.3629022 2.8402226 -1.298315 -0.110744 -0.915622 -0.6796368 -2.128359 4.4098077 -0.72838795 0.121813774 0.5488783 1.0358744 -3.993814 0.92175394 2.442925 -0.05062602 0.85393536 0.5692338 -1.697422 2.44906 1.1314145 -2.8559098 4.2035637 0.2717154 -2.8960104 3.437305 -0.10044303 -1.2468586 2.808574 -0.5643706 -1.6354145 3.9501693 -6.1810794 -3.8490465 -2.1757452 -2.6850731 -1.3357793 3.8547425 -0.8596812 2.621116 -0.55773425 3.2329462 6.7375374 2.083287 -3.769141 -0.7395309 0.15604493 -0.6515819 -0.24684334 -1.6559213 -4.7307305 -0.33499888 -1.439496 -3.2416964 1.0469826 -2.5043542 -1.9102014 2.0018592 0.51156354 -3.8247845 -1.3504193 -0.19896817 3.8063977 2.646268 -0.28094664 -1.621327 0.99171317 2.2646408 -1.3585143 0.51070184 -4.1231403 -2.0001068 -1.9349396 -3.7788363 2.6894758 -4.156379 -1.2390282 -1.2228272 -0.37401375 0.2613827 1.4676616 2.3159444 -3.195384 -0.7314441 5.691987 6.0282927 -2.6887686 2.5066063 5.1391587 0.979335 -1.4738216 -6.552361 -3.4323432 -3.455515 5.55502 3.10201 -1.5105053 -0.27897227 1.0496032 4.583111 1.4128504 1.2801228 1.4051831 6.0501914 -1.0516281 0.32372257 -3.3719258 2.0221589 -0.717677 0.9023231 4.3866987	Precocene I is a member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has a role as a member of precocenes and a plant metabolite. It is a member of chromenes and an aromatic ether.
135956783	-3.2044067 5.2113442 -3.4538534 -8.391726 1.0171112 -11.07507 -6.5165815 4.1496153 -7.5940933 5.942654 7.6692343 -9.792075 3.296331 1.207216 4.409728 -3.8465598 3.5044408 -1.2672395 -14.05114 7.2130685 -8.173702 -6.4624796 -1.8984231 -10.754835 -0.31743565 0.55837154 4.8291793 7.3911877 -5.621087 -11.035184 -2.872939 -2.9574604 2.619514 5.972403 -1.3368994 7.8585467 1.8780622 6.5649257 2.3423932 7.7641163 -5.8213243 2.711831 -0.9921464 -2.208508 -7.623237 -2.8574038 6.890737 -2.816365 -4.270341 8.441838 9.515241 3.2533202 3.394958 6.3209405 4.6409416 -2.1186657 -1.8182727 -1.1457287 -3.9759214 -1.8596437 1.9482845 -2.8830242 4.687928 2.3407404 -4.493567 4.641393 3.2124672 1.7111533 -1.1924057 4.036427 2.9571157 3.9196665 -8.424953 3.219834 -4.4942446 -3.2057195 -7.6464806 1.7272457 6.6017737 9.868556 -4.1671333 -9.613463 -3.5567782 5.6897917 1.7163619 -4.435679 1.0592723 1.6000302 9.240676 -1.1121542 -0.56193346 -3.691187 -2.054765 6.0166993 1.950412 1.1663454 3.4585514 -3.7756026 -7.7074046 0.5045177 0.11608048 -0.2847377 -8.766327 -5.2375298 5.1482534 -2.420799 -1.9459615 -4.9697933 1.3615587 5.5045605 -9.02446 -3.2822425 -8.699218 -0.7754648 6.4807467 -5.525774 5.0246396 4.140312 -0.64037836 8.355919 3.3677216 -2.9139593 -5.5529823 -3.4405136 10.523251 -8.338986 8.296089 12.746047 -0.016651168 5.496212 9.449082 2.2216911 -9.411746 6.5175076 7.114751 -1.1953217 -5.3012786 -7.855192 11.496081 4.375563 -3.7489822 -3.467769 1.8334126 7.2774544 15.661724 -12.988229 -2.6035254 4.620024 -10.782164 0.77358747 10.548098 -6.460527 -10.823606 2.8861666 -1.9594257 0.13271363 9.053225 3.9636345 6.398665 -7.264745 -10.174205 -0.8798686 -6.189912 -5.4486065 8.535072 -6.7922497 15.860143 5.414038 -7.368864 -3.7607927 -1.306687 2.3818438 8.347454 1.4831982 3.1027071 -4.102554 14.102815 7.204919 -13.237946 -8.205247 11.102329 -1.5072165 -8.172031 1.4845259 7.124365 4.3120403 -8.666907 3.310025 0.20945767 3.420234 12.203258 2.2528858 2.2603805 -4.6547017 -8.190921 -0.10020168 5.796931 3.2467604 1.3331631 -4.186517 -4.7138705 -12.473307 2.2554445 5.9503484 -0.93503344 -1.2879844 4.652934 1.06741 9.359696 5.547697 -1.6830771 8.665481 3.1052017 -0.28986806 6.1783037 4.350299 -8.983402 2.524163 2.202481 -3.0197053 1.4683272 -3.7578394 -7.5333314 0.6696301 -10.679601 2.970381 6.702344 1.1411637 -3.985196 -0.79671264 1.4244066 8.338092 -5.0905104 -4.478578 -1.1841941 3.8425107 -1.5353152 -0.18024462 -0.5898615 -0.5964509 5.1459374 -4.42125 -2.8659496 0.06442583 0.86935407 -6.026123 3.800064 -2.3888807 -5.2570705 6.145054 6.530278 8.276658 2.8327165 1.4831464 -7.855298 0.25601193 8.060022 -6.1760983 2.4042099 -6.0559688 1.8567657 -9.417427 -5.9560723 1.8066171 -7.025863 -0.35045367 -0.3842706 5.9203653 4.806899 0.97690046 -1.3837531 -0.6485924 3.9577017 13.347895 12.251634 -6.975734 0.82747483 6.159746 0.1495927 0.8523887 -10.865712 -6.311545 -2.6719775 6.2032337 10.305645 -4.091893 6.895965 0.857075 6.7374105 -2.0223274 9.138069 -2.7453234 9.762645 -2.8323503 0.72324336 -8.48794 3.0723019 1.9105285 6.558188 5.6944327	3-(phenyldiazenyl)-AcTyrGlyGly is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
56600267	5.3748317 13.720391 3.2178228 -4.4015574 -8.938624 -26.220375 -3.5741262 -2.7028732 18.017025 13.320506 8.556451 -12.631122 -11.473839 21.852394 8.38543 -0.4262185 19.610432 -11.879885 -36.978756 15.816509 -8.92039 -30.89792 -19.457447 -4.3660746 -20.987602 3.9056518 2.3440077 24.63612 2.1054614 -15.20166 5.0309305 -0.8006156 -1.3509227 15.774525 31.716248 -0.7075112 -6.54841 16.130068 -5.407107 -1.4248295 -18.501455 12.017141 13.978754 -6.2477283 -7.065628 -3.6304996 0.15883458 6.8430214 -1.7141695 25.981886 15.9421215 -13.061731 14.893998 1.2759715 19.225254 9.056426 -4.244814 17.103 -6.511934 -2.893021 12.857537 -15.796109 -2.8412232 26.125692 -12.647148 -4.8394737 9.560211 8.823253 2.2671514 -13.894881 -7.423183 8.100389 -22.834316 3.566171 6.154089 -9.361691 -20.58567 25.246508 3.6659842 10.776537 -12.115181 -8.592286 -5.495483 12.872441 6.6471715 -9.111507 13.996755 -3.638547 22.518251 -8.392493 2.2652671 -2.8588793 -3.777613 4.7865524 -3.7176926 3.3189297 12.771388 8.5837345 -5.9309206 -10.770805 11.021208 -13.195506 -20.454031 0.32405433 14.5451355 11.633908 -7.9645348 -12.0743685 -3.4521575 15.6209955 -16.262903 8.915151 5.607887 -4.87664 24.655853 -15.518694 -4.192046 5.2673674 18.076092 17.265697 13.306829 6.2274876 -15.6774645 -5.649885 15.733885 -36.68164 27.714716 13.309907 -16.092524 19.082254 4.353579 5.7384133 -25.64899 19.432175 34.405605 10.800894 9.854198 1.2396054 27.64366 24.792473 -15.499305 0.64996874 1.0773647 6.181758 25.969786 -19.704712 -17.099964 20.926477 -17.844084 1.6167581 3.6583078 1.9432412 -21.998493 6.8428187 6.513535 4.353292 24.150677 16.834646 29.929289 -11.738038 -26.067682 3.7094893 -13.712268 -6.5830703 -9.36404 -1.5496368 41.180653 13.705254 -22.583036 -3.7802281 13.408089 21.568672 7.6626186 2.6221771 -7.132715 -3.7399943 13.880507 23.762775 -6.779894 0.3611629 -14.402502 7.1758285 -20.452354 -0.42680338 6.474551 -4.0238447 -4.418918 -3.8158092 4.6094007 0.41047972 15.1939125 13.445159 7.5507345 -1.6728982 9.954774 7.8832297 12.388081 1.5389605 3.5996196 7.9652643 3.1423795 1.8550414 11.42426 24.485443 9.723289 4.4475703 6.9464073 -0.59320915 4.737709 15.765929 4.51772 -5.1259184 -17.484184 -12.997501 -3.152671 12.127351 -0.50895727 -1.1638463 7.9106627 -2.6916754 1.844496 -8.186432 -7.7851863 10.759405 -6.2323227 -19.625837 -13.685519 7.6537747 8.298893 10.499694 5.670152 6.4598627 6.033409 -3.7791934 0.66459113 5.8880568 17.804811 -1.614234 -16.995272 -18.575298 -10.37706 2.7063384 -6.386226 3.6866267 2.6358342 -1.1270617 -1.2324027 0.32554394 -6.1987104 -11.086107 5.6143456 4.482508 -11.7168255 4.729698 8.083802 18.533335 3.2141707 -18.173563 -3.7428079 6.437242 -15.919227 -3.8948088 -3.8967137 0.39643657 -1.8841261 -7.796318 9.580308 2.855813 13.442892 -5.9622836 2.208121 -2.078913 -1.658968 12.415911 23.703556 13.20398 -2.4297478 -4.988218 4.732057 0.047270402 -11.025843 -7.1157703 -0.15677072 2.0912433 9.122447 -16.05017 -16.365995 -6.3171616 21.312239 7.5129375 11.112921 -7.9162164 36.490803 2.1507607 -2.3489912 -32.319355 -1.1291887 -7.2287045 10.407721 12.4127	2alpha-acetoxy-28-acetylrubiarboside G is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
126456494	3.2514844 7.9175076 -0.7561628 -2.7621171 -3.4445765 -14.725384 -4.1956615 0.103450194 5.3009787 6.0518403 5.010807 -7.0095596 -4.1615543 12.581707 4.1884856 -0.20581815 8.738034 -3.0448945 -16.099972 9.795947 -7.3476324 -11.382333 -8.700162 -5.6831813 -7.0025005 2.8510468 0.9330776 12.550363 0.30404717 -5.114659 0.7209897 -0.23837653 2.830663 8.553767 12.814487 0.08379772 -1.8118062 6.723855 -1.5394113 -0.036781937 -9.808123 3.58563 6.182724 -2.1977296 0.33906928 -2.9123693 3.850202 -0.8405567 -2.8574862 12.455085 8.312388 -4.4820156 7.06887 0.84660804 7.2748675 5.206275 -4.531213 4.5802836 -4.0705295 1.0354849 2.493483 -4.7429495 -4.3295417 7.30531 -4.6650944 -1.0345794 2.8860505 5.542703 0.24884446 -4.1020875 -0.7511046 5.4198947 -5.7681856 0.43026763 1.4207829 -8.88871 -12.017545 12.11121 5.5433054 6.6249022 -4.58902 -7.369459 -2.3416998 5.1646743 3.2390347 -6.314443 5.467038 -1.949725 11.848403 -5.6214657 2.2433195 -3.710959 -4.653256 3.0343406 -3.3929746 1.1067954 2.9939775 1.7227492 -4.5817957 -3.7975225 4.4628363 -10.032222 -13.304516 -0.8211516 10.342335 4.193712 -5.6156073 -7.5175686 -3.1990855 5.5947237 -8.53891 1.821104 5.5067873 -1.6515576 13.177444 -9.409168 0.72908497 1.2732114 8.368375 8.627612 6.3942785 1.6422597 -8.791573 -5.513881 10.330873 -15.995695 13.609515 7.6200457 -8.056879 7.525333 3.1582475 2.5483375 -13.02603 6.831807 16.992168 6.873771 6.6217823 -0.4031746 10.28777 11.754303 -7.034734 -0.5713113 1.6300592 5.495972 11.908335 -6.202604 -6.673006 8.534617 -8.602151 2.1822999 4.7786913 -0.798288 -11.03482 0.83905303 1.2933888 1.3982296 13.08206 3.846771 8.241365 -7.071671 -12.463554 2.005615 -7.6149235 -3.0130029 -2.2956595 -4.962982 19.35418 5.5454993 -8.406202 -4.089676 1.4011765 5.3886185 6.201029 -0.6856657 -1.9089104 -2.0723567 4.3966026 8.875193 -2.554655 4.103117 -2.5274885 4.2022877 -11.656965 -1.4183385 3.5375743 -4.235985 -1.8421904 -2.9329617 1.2702824 1.6604644 8.654987 4.985707 4.251378 0.50129133 -2.588309 3.3297627 6.3940053 -0.333699 0.5457096 2.0546694 3.4107933 -4.242358 6.1999483 10.402054 5.255287 3.350282 0.95497566 0.18562588 2.584076 8.162387 0.38318574 1.1785339 -5.149688 -3.7800205 2.2758331 5.3870525 -0.90350455 -1.983585 -0.16769648 -2.4842677 2.928778 -9.063179 -4.9511967 3.079952 -3.2488887 -9.444063 -2.2219868 -0.954046 1.5418534 1.1202369 1.9568028 4.5525928 5.5248156 -0.16351329 -1.2299286 3.4732828 5.2831388 0.6541963 -4.3595877 -6.665586 -4.7179084 -5.9291787 -6.0606885 1.4173746 -0.20458059 -2.1097484 2.9208138 1.3883803 -2.7109141 -4.807396 3.8090978 5.109647 -3.7324362 4.710352 1.5121729 8.012935 5.4087915 -11.360896 -0.7866713 0.802679 -6.8174596 -2.350933 -3.076915 1.0627064 -7.8908668 -4.8643503 2.3233807 0.366608 7.004253 1.1845522 0.1726174 -1.3148823 -0.48406574 9.680606 13.731334 2.2384334 1.2958117 -2.0751753 0.17526066 -2.230299 -8.085439 -8.655927 -1.1166968 2.610654 5.516006 -10.389485 -7.0602126 -3.5733817 12.4194 4.2536373 2.443389 -3.3548648 16.041286 -0.82473 0.066728994 -13.001677 1.7646064 -5.769349 5.389958 6.1963067	16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide).
442358	0.14235434 4.754205 -3.0989223 -2.0682087 -0.2391303 -6.2348423 -5.1766768 0.8926586 -1.3001202 1.4913076 6.810231 -6.7152367 1.7184646 12.419494 5.5840096 0.43518862 6.115164 0.5023416 -9.332985 5.4823847 -3.2509866 -3.6368468 -0.2894068 -5.1032 -0.28314522 0.31035608 -0.52166146 10.728091 -1.6644863 -1.3658841 1.7701801 -1.1905451 4.481776 4.971042 1.947665 3.077406 1.8024441 2.20809 -0.3319846 -2.4020143 -2.2885094 2.765789 2.0704148 -6.339192 2.1827521 -5.585646 7.8684654 -5.4380164 1.6796067 5.1328597 5.1286316 -1.0989293 3.5022733 3.0095773 -0.72497016 2.5462003 -5.14657 -2.912023 -2.9963074 -0.9720516 -1.4405252 -2.2647154 -3.5575953 3.440916 -0.16434324 -2.2715542 0.66580147 2.614677 -0.34580868 2.389777 1.7370806 0.22044039 0.064524606 0.15157247 0.20606257 -4.278202 -6.1755342 9.121517 8.163551 6.0798545 1.2103579 -3.87288 0.23882368 0.18297942 0.9204803 -3.3812718 -1.1412979 -5.1594915 10.064085 -3.869926 -1.2855521 -5.6060224 -0.5033675 0.35273802 1.2470282 3.3074822 1.0003474 1.2349477 -3.9777098 -0.4390489 0.21086401 -9.178761 -7.386161 -1.9605795 5.030243 2.7780478 -1.5242974 -5.8136654 2.15124 -0.40224522 -3.7364216 -1.4349995 -2.283834 -1.7385793 7.5960207 -4.6038046 2.0944016 -1.5626631 1.817113 5.5994363 3.2406356 1.0730606 -4.1087794 -1.4734521 8.158486 -8.504181 5.861534 3.4730666 -4.0244985 4.1667676 2.5975213 1.7149829 -8.721152 0.23787054 8.887208 4.8913884 -0.8936983 -1.6432927 3.080408 7.2329564 -3.7717717 -1.4072701 -1.5740463 4.3729687 6.9504776 -6.1428857 -2.1989083 1.5679884 -6.278017 2.2946172 5.7351937 -3.533069 -12.846111 3.3386006 -2.240391 1.1256632 5.35782 0.889277 0.05836606 -7.691747 -3.6742558 0.2928676 -2.285421 -3.6692038 5.11002 -2.271498 8.728454 5.5698633 -2.5600584 -4.769868 -1.4879386 1.1725415 5.355581 -1.2170168 0.67148507 -1.8666672 1.4579439 2.0808353 -3.6503096 3.31976 4.5174675 -0.7494048 -7.414056 -3.3373625 3.5339577 -2.1619878 -4.709779 1.2760242 -0.1205051 1.9328953 3.8003216 -1.3134202 1.6370986 -0.94423187 -5.5301948 -0.7745467 3.6520445 -3.572833 -0.2121586 -0.29375958 3.1455243 -6.972854 3.3776855 4.072731 1.0078994 0.90444726 -1.6869743 -2.0317953 5.072926 3.0007496 -2.0920846 4.808059 0.18813549 -2.2410133 3.0754986 1.0822552 0.038871042 2.8727896 -0.27234477 -3.020947 4.600157 -8.528331 -5.4445024 -0.5400646 -5.0353284 -2.9834404 5.611114 -2.1999247 1.3085521 -3.3196688 4.5860963 7.258679 3.1543617 -2.0160577 -2.223225 0.36281916 -2.6829057 1.331504 0.11112585 -3.004576 -0.7622701 -6.2493587 -4.846915 -0.033176005 -0.21416491 -1.511708 2.7475498 0.27413785 -2.5352592 0.50400954 0.7005777 6.6652184 3.9670281 0.70128417 -3.3235328 0.41317365 3.0976634 -5.712537 0.062301725 -4.3401885 -2.6228278 -3.5653372 -4.292622 2.638367 -8.23002 -0.44928905 -1.0571527 0.46523955 0.8781439 4.9257784 2.4940588 -2.9139807 0.8850622 7.8414774 7.4984756 -4.2483754 4.120077 4.7060213 1.0708225 -0.9532656 -10.606708 -6.3476496 -6.093777 6.5584846 4.8934703 -6.247423 1.355922 -0.7329655 7.1397347 0.37071884 0.019645251 0.602905 7.78237 -1.9932749 1.3943075 -5.933468 2.0417566 -2.6410632 0.88234365 5.190728	7,3'-dihydroxy-4'-methoxy-8-methylflavan is a hydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a methyl group at position 8. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
56927879	-2.8181667 23.71678 -4.119654 -29.554193 3.2186847 -36.802803 -21.066202 14.085491 -19.854458 8.317266 20.76596 -29.544727 5.0867643 6.0616126 2.4702723 -14.045842 6.534013 2.2050447 -34.308987 20.215363 -29.773834 -11.615829 -16.960157 -28.570307 -11.040326 3.3957562 11.136642 25.764238 -17.72159 -25.79628 0.13320656 -9.870588 4.8165503 18.630577 10.525029 13.850397 4.354191 12.614502 2.451772 22.798832 -12.067947 0.2268646 0.39576605 -3.7421646 -31.876669 -9.324936 12.995351 1.2918979 -8.304087 21.143492 24.6599 7.540727 6.541236 16.904718 11.665927 -5.8289404 6.6652246 -4.996626 -15.054007 -7.4395237 -3.2439806 -10.923617 19.405373 13.277447 -20.362158 16.833494 9.688797 7.3940306 -1.1313837 8.02423 0.4312086 22.262323 -25.364765 -1.364625 -12.779503 -2.6007664 -21.682482 5.673327 15.338361 33.578472 -20.03678 -17.38766 -6.7487936 24.632862 11.099004 -13.449303 12.738518 7.7249684 32.093708 -6.080673 -4.655201 -7.039885 -8.513857 14.4715185 -5.2171693 7.695086 -2.6623967 -2.650112 -26.33295 5.1027675 1.6363804 -1.2798179 -26.631994 -17.605223 14.589249 -10.817277 -4.344302 -10.807074 -3.8234656 27.993496 -20.72891 -23.133587 -21.696308 4.3742576 20.517925 -18.728468 16.267918 17.64431 13.036695 27.971474 11.242637 -5.0558047 -23.664059 -0.43610203 29.94206 -33.525772 41.291786 39.67979 6.6262407 16.8448 42.483418 3.793571 -36.282906 29.897316 32.570145 -0.8865698 -6.8799334 -13.397748 39.77256 15.063606 -6.627148 -12.165109 10.697949 28.10993 41.184807 -40.889877 -6.7189884 21.796795 -35.763813 3.7112105 21.42383 -5.6993136 -33.349293 7.010783 -5.9871774 -6.1974745 26.988564 11.942692 25.568907 -24.690569 -30.745674 1.4091328 -25.32114 -27.372849 12.667816 -31.01372 51.706795 15.79623 -17.379917 -6.7836113 -15.905996 11.175518 20.187824 -0.63593125 4.60543 -20.570534 33.777584 30.68821 -38.338135 -34.610653 32.21735 -5.4097643 -19.944836 7.5783076 28.951693 3.9368863 -18.252407 11.244827 5.6005216 17.416471 44.919445 17.115597 7.3752923 -19.339312 -21.034552 2.5413644 13.362083 4.9683943 3.6018455 -6.8261247 -4.195999 -35.64693 10.169324 19.880764 -3.1008444 0.41604888 20.017128 8.652848 24.732998 23.983742 5.757418 14.282404 9.069566 -0.7138985 18.645142 17.13908 -24.896587 2.5358856 3.9749055 -2.6274688 11.399598 -13.491195 -23.958082 -0.7918223 -37.141937 2.8305192 3.6868892 -4.0555444 -18.204172 7.275413 -3.333665 13.319656 -16.944265 -10.884623 6.62531 12.52193 10.307504 2.0736752 1.2314137 3.5885332 15.051764 -9.993605 -13.07379 -4.817488 4.9772935 -17.842812 6.927792 0.34849787 -19.26001 14.472513 29.55303 21.970158 5.6720076 10.91797 -19.787695 6.300922 28.577778 -23.254633 7.5677075 -15.669989 0.51295704 -19.421581 -19.04181 5.2682996 -10.740514 -2.101615 3.5239673 16.578875 21.861721 -1.2459217 -5.123921 -0.9219894 7.833368 29.590078 39.339966 -19.829683 3.820243 9.639476 -13.205276 -6.403402 -26.082691 -14.174714 -13.32261 19.447691 26.326963 -12.581639 7.194559 0.14048949 17.459301 -9.005676 32.088806 -2.489327 27.303532 -16.286682 -3.1752994 -24.620886 6.8701024 -0.52865213 13.603973 14.558822	Histrelin acetate is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent and a gonadotropin releasing hormone agonist. It contains a histrelin.
18189	-0.98281085 1.5195974 -0.4699912 -2.58274 -0.20195855 -2.7842987 0.10941924 1.8009346 -0.7876805 1.7806928 1.3900392 -2.0798998 0.5214351 -1.9564791 0.06135249 -2.3428714 0.8642172 -0.81641054 -3.5932937 1.5310289 -1.8811135 -3.2460804 -1.5786895 -4.212209 -0.73722893 1.3469759 2.4222758 2.290071 -1.530024 -3.5731823 -0.7193449 -1.698983 0.77120984 3.3373141 1.1574409 2.9815435 -0.3057353 3.9855094 0.74272215 3.57541 -1.5110644 0.39770913 -0.09582409 -0.8085138 -3.5875967 0.34401214 -0.1757009 1.1817837 -0.95803255 2.949363 2.2093778 0.7336996 1.7633417 2.9272594 2.4242225 -0.84447926 1.1889762 0.4547682 0.42601094 -1.4647223 0.8171959 -1.8036091 2.0871894 2.1974888 -1.668011 0.72790706 1.7947235 0.11629081 0.8478433 0.23377317 1.1948467 1.5352175 -3.1825826 0.72589046 -1.0191158 -1.2673241 -2.4271111 0.22805443 1.0118005 0.98326 -2.9054718 -2.8010948 -1.4513263 2.2508051 1.9464772 -1.4741137 -0.6055362 1.3282496 2.558698 -0.8957396 -0.70577466 1.8157047 1.0040895 2.7896814 -0.017388724 -0.20711993 1.4550761 -1.0492588 -0.18307118 0.15137106 1.450024 0.24999627 -2.155912 -1.2228658 -1.5163101 0.3787145 -1.7001889 -0.4278553 0.41669032 3.1490579 -2.1597123 0.14923635 -2.9876826 -0.4849471 0.7925967 -1.2738492 0.6421172 2.2541184 -0.044379395 3.3343627 1.604114 0.53504246 -1.4227581 -0.8281934 0.8176457 -3.1351643 3.3372998 2.8146873 -0.7258951 2.5818913 2.8457375 0.15872552 -3.1478426 2.5116127 2.5706208 -0.44938415 -0.25293434 0.39371666 7.2933855 1.7471943 -1.0544058 -0.65758723 -0.033062935 3.2287073 3.765982 -5.966384 -1.6872107 3.1180227 -2.9280462 0.7137214 0.58062536 -0.42876273 -2.8372838 1.8284192 -0.2642273 -0.09893085 3.9399953 2.8088942 4.9130726 -1.5066742 -5.31615 0.11224206 -1.7815777 -2.3271806 1.8599927 -1.932091 3.605839 2.8594537 -3.6474476 1.2943124 0.7598677 2.2006478 1.2827454 0.97170055 -0.30705303 -0.8518689 5.3071585 4.0869584 -3.3996022 -3.6280606 1.7636974 -1.0509245 -2.5875065 1.8792773 2.4045384 1.7503296 -1.9031487 0.38599974 0.77992773 1.7591698 2.7828095 3.1625295 0.57604367 -0.64810973 -0.8825844 0.5641596 2.3060274 1.8445519 1.4752731 -0.4159597 -2.9610536 -0.78045607 0.9739399 3.2825315 -1.4947914 -1.5159645 1.5917585 0.9414451 0.9566643 1.6054374 -0.09907 0.73769397 0.8310055 -2.4078493 2.3245368 0.4056973 -3.060919 -1.2195811 2.468192 0.39116928 -0.13321629 3.5762842 -3.0287395 2.6944668 -3.6997359 0.82774687 -0.8717704 3.090718 -1.8849076 1.556598 -0.55644315 0.65982115 -3.1947196 -2.2398238 0.7552309 1.2996609 2.1552103 -0.061392266 -1.660724 -0.33883452 1.2126777 1.1659917 0.08147508 -0.5027671 0.84049153 -1.5971246 0.9577071 -0.71304137 -1.8736765 0.85545963 3.7377756 0.32208353 -0.50275886 0.7390634 -1.1202172 -0.7408459 2.9968126 -1.7113534 -0.56304693 -1.6235093 0.6828068 -3.5594704 -0.86130047 -0.86042565 -0.05860032 0.5578648 1.453085 0.35676485 2.8356748 -2.2929542 -1.512291 0.33003727 2.8619292 2.7120705 1.6095258 0.8563885 -1.6946744 -0.7759614 0.12819722 -0.247809 -2.986211 1.2156904 1.0796643 -0.5088845 2.728219 -0.7908079 0.36075416 0.45616207 2.7544832 -0.010767713 5.04989 -1.239822 2.516447 -0.45809495 -0.15421404 -4.082315 0.9748272 0.22358802 3.3673916 1.9953655	4-acetamidobutanoic acid is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.
86289253	5.747664 7.1229963 2.971332 -6.8052683 1.2207654 -5.740111 -3.6837668 5.8759274 -6.340142 7.050025 11.257289 -7.947487 2.0811877 -0.9090101 -0.54286575 -5.0825076 1.6211097 6.24711 -11.598867 1.6055344 -5.799448 -5.253157 -2.2221 -12.11728 -6.2305355 7.2804356 0.8744056 12.480151 -7.7865267 -6.4673195 -1.6322324 -4.7707596 -1.6976565 5.6803684 10.763194 8.104713 -2.0487113 14.525314 -3.6748292 6.632385 -2.8503413 -8.283267 -1.3954568 -3.5091724 -9.992098 3.1125479 1.2347766 0.06655803 -2.923042 3.7919862 10.118026 3.0984223 7.9586406 5.94421 5.46775 -7.8000402 -0.41094503 -1.8988713 -1.9733982 -4.8157587 -0.11732647 -10.545075 0.46841446 13.079909 5.999682 1.6183196 0.7480513 -2.0029368 5.922573 -5.075507 2.1435673 -0.41325805 -5.8222556 4.759677 -1.5893811 2.7791083 -4.740626 7.9643936 3.330544 1.9828634 -5.662366 -2.856743 0.70496553 5.996576 0.4147653 -1.0591663 3.5957959 3.787498 14.619854 -6.719276 0.75524855 5.1932173 7.988494 -2.2876797 -2.8741627 0.45134267 4.2172956 -1.204964 6.13044 6.425394 6.5869527 4.251512 -6.4406753 -2.9392862 -10.727699 3.8546221 0.9769901 -1.9727738 6.0635967 11.39991 -7.513837 2.4541345 -10.819953 -1.846649 3.1120803 1.530063 -4.519692 3.0690823 6.315807 10.0089655 15.362377 1.3743418 -6.941161 0.17847076 6.6494427 -19.554602 11.22908 13.513225 -0.6609103 10.633187 12.775429 -7.7143836 -5.851989 6.5671473 9.595023 -2.0589797 6.957424 1.8917613 14.649316 3.2538896 -4.826264 1.4310145 -0.18378922 5.080965 11.50079 -17.809296 -4.0647974 14.047666 -9.063536 1.2381246 2.7528548 1.0138063 -8.669237 -0.20200077 -3.6182559 4.7564507 5.044993 12.06326 15.784167 -1.8298869 -11.726013 4.996498 -6.75026 -7.176173 8.893279 -1.0082245 5.508476 9.491368 -7.830158 7.469128 5.270758 9.905782 0.9000091 0.5129145 -2.2354085 -1.1791472 15.403249 4.9256186 -6.8367667 -10.102476 0.43335158 3.567033 -5.5329566 -1.1381909 7.0657525 3.8857625 -1.6113986 -0.10417442 4.498519 7.567944 2.3406663 14.14473 -0.5572626 -1.3938601 -1.0812979 2.5668523 3.9327052 5.164352 2.126675 1.5082269 -8.691659 -1.1258768 4.5687795 3.8209772 4.581342 -4.521622 -0.07946323 0.07834479 2.5706854 2.7364082 -5.517253 -0.82405776 5.3650727 -10.153469 0.86548394 -3.1635597 -3.4112978 -2.742907 10.113863 -2.6493063 -4.6263733 8.029375 -6.693973 4.7193346 -17.848957 1.9294021 -5.27571 -1.5509093 -5.9678793 4.7491417 2.2522945 3.5233192 -3.751291 -5.0983663 1.3733029 0.073476665 12.588222 -3.158273 -5.9267855 -2.505326 0.1752229 -1.2370696 2.641941 -3.200015 4.094386 3.5737917 0.9160053 0.20604101 -2.2337148 9.630293 7.1506577 -0.57322735 0.08859683 0.04490286 1.6482358 -3.686102 6.318015 -7.4673114 -6.74707 -5.108246 3.7087698 -5.3586454 -1.101541 -4.958201 7.1773796 -0.14006966 2.1813948 -5.9891534 6.7687683 -4.5844617 -4.692043 -1.4422199 3.6991882 -0.110213265 3.446448 13.572226 -2.7730603 -6.3220086 7.2072363 -2.4414191 -3.932882 -0.5454664 -6.6937146 -1.918021 8.680513 3.9044516 3.3564384 -4.251447 6.5773244 6.2472453 7.6757736 2.9680681 6.0449805 -1.4781756 6.063714 -4.32003 2.3604333 3.2226124 3.2848382 6.1315813	1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-) is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate.
23278624	0.5213714 1.0675344 5.067341 -4.0906205 3.9245934 -1.4414046 -3.305784 4.9741087 -3.5470018 4.692581 6.4366875 -3.7681437 2.2238586 -2.5606544 0.93173444 -2.494758 -3.6380563 3.2548928 -2.7968042 -0.54006726 -5.8887067 -2.547793 -6.8620353 -8.227552 -1.1467215 7.8002195 0.6807109 4.898951 -3.9975033 -1.292728 0.76300794 -6.696994 -0.34045845 1.0679679 2.954408 1.6365192 -0.75597465 6.5483885 -0.6369585 2.364491 -3.2001002 -11.158602 -1.4936668 0.0046416856 -2.5240798 0.9534031 2.054524 1.5050942 -2.5334945 5.2759657 5.393727 -0.19556344 5.605011 2.6649342 3.234928 -4.6243973 1.315001 1.5170486 -1.3842185 -0.03326208 -0.33178818 -2.9137855 1.5282085 4.0413237 4.87461 0.9432429 -2.1974878 -3.5126233 2.7387536 0.12615106 0.3198748 -0.22047421 -1.693594 2.1454365 -2.0028875 -0.53510344 -0.17276292 2.0268562 1.4395889 3.455429 -3.4954493 -1.1085576 1.1492339 2.914572 -0.42187458 -3.6677918 3.332031 2.150263 6.3486176 3.4704504 2.5666842 2.7214792 2.3896897 -1.7430868 -1.6263247 -0.24775271 0.10238327 0.15230927 1.7668085 1.9406519 3.0893521 3.7246099 -4.258573 -2.0128155 -2.457728 1.4818999 2.3251944 -0.8244668 4.517729 3.3293943 -2.8926003 -0.6615399 -3.2513068 3.0435839 4.5220146 -0.57431906 0.5558656 -1.9509157 2.9991233 3.4831505 8.121354 1.169182 -5.226049 -1.2617465 1.7940464 -9.477301 4.4856997 3.4150128 1.7592461 2.7838557 6.011915 -2.687593 -0.34422886 2.9869761 1.7186258 0.4903748 2.6762853 -0.15346493 8.300299 -1.1071204 -4.2972803 1.3257474 3.8882067 4.458894 3.7077675 -7.209327 0.38029486 5.9063683 -4.9071093 2.6118596 1.7910613 2.6225317 -4.4828067 -1.9720616 -0.641822 2.654065 6.6853056 3.6334727 6.0112743 2.2813904 -4.6066613 1.6751125 -2.7911673 -4.9116454 6.1651754 -0.0009095371 0.57329184 4.372048 -4.6255503 3.989415 2.6867502 4.135392 -1.3974369 -1.8393769 0.10372259 -1.6067142 5.283055 2.0599916 -8.029617 -10.376566 2.663994 1.3442069 -0.76397544 -0.90894973 2.705431 0.4888157 0.119312 0.4105393 4.140425 4.87625 0.9577627 9.382934 -3.8891275 2.6818228 -4.543192 2.1365097 -2.2158186 2.7114785 4.8398514 1.4898958 -5.1557817 -1.9590743 4.5867662 3.691943 -2.1207466 -5.1555023 -1.2783421 3.098711 -0.07194055 2.7690575 -4.7497396 0.592026 2.4741232 -6.3232527 -1.990809 -2.7542067 -4.9287686 -0.9203107 4.8353825 -2.6718707 1.722035 2.5575666 -2.778178 3.4586234 -7.3628583 -0.73370206 -1.3705246 0.30873176 -3.1270392 4.59937 -4.0787992 1.0204729 -1.6112472 -0.041983016 3.1154037 -2.282719 6.224211 0.39321846 0.4084706 5.524611 2.1008954 0.5497333 1.7140875 -1.5713156 3.1522362 -0.019186787 -1.5259242 0.5781826 -4.223328 6.6486883 2.7815192 1.6054035 2.9377887 3.0114987 -0.56912076 -4.3660145 1.9260128 -9.763161 -0.49733794 -0.62563723 3.4477887 -0.6070202 0.3618942 -4.336037 2.735949 0.4715168 0.6213125 -1.1683693 6.539355 1.3910949 -1.3697408 -1.1313528 0.027588107 1.4367521 4.034295 -0.28661543 0.38030422 -1.6759598 0.46555495 -0.115230665 -0.5639008 -4.0318255 -6.629753 -2.5897086 9.8889265 -0.34555453 -0.45998648 1.2152704 4.392462 3.0489688 5.094359 1.3379002 2.3041823 -3.8219733 1.7299576 -4.1641436 1.0101793 -1.7342608 4.081181 0.040324032	Thermosperminium(4+) is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of a thermospermine.
25227610	-2.7315998 2.1773634 -4.7242875 -5.112849 -4.000283 -7.1655364 -6.345831 2.0683494 -1.0533991 4.3043933 9.614256 -9.31521 3.7255774 14.777471 8.030875 -1.4279742 7.202787 -0.511676 -15.626389 0.7920561 -0.72080946 -6.889104 -3.0257244 -10.0276985 -1.1600327 -4.0122285 0.8630203 16.017454 -2.4233642 -2.3092039 1.1944324 -1.9010726 5.5441356 3.511599 4.9036036 5.2768235 1.2919002 2.7780693 0.95833856 -4.527129 1.2927572 1.2865261 0.5792963 -10.178688 0.18000591 -4.61619 7.9250755 -5.3569083 2.1562772 8.742379 7.936021 -4.434077 7.1144853 8.939702 1.8541442 2.48879 -8.66459 -5.2280025 -5.2765613 -3.8850517 -0.392598 -3.1888704 -3.407116 8.467009 -3.7749743 -0.90116274 4.0970616 1.1756959 1.987399 5.1181517 4.3685255 0.369722 -5.4821033 1.3839825 -1.1568358 -4.1798205 -10.8750305 10.907133 10.817892 3.7388418 -2.0839357 -4.063108 -1.0627878 1.5065714 1.6107588 -2.4002137 0.15976027 -6.0836535 10.963483 -3.253556 -2.7478464 -4.209344 4.173353 -0.5232282 -0.25032216 2.7468913 3.9170988 0.8632482 -2.504738 -2.9518497 2.7203605 -9.721671 -12.028001 -4.647492 4.945492 4.9777393 -0.9190356 -4.8888154 3.75244 0.5202904 -3.9126623 -2.0750334 -7.8236613 -3.78114 6.4728193 -7.873129 0.69791436 0.9850831 5.1421895 10.738447 5.6241174 1.7045794 1.1494429 0.05858267 8.287213 -13.325818 8.320994 7.3761334 -5.0484743 5.837189 4.454401 1.2982877 -13.996931 3.8141246 14.208372 5.6059165 -1.1564271 0.2921691 11.732227 11.699947 -7.3145547 -2.6154175 -3.641027 7.3366227 9.540058 -15.806688 -1.9408263 0.25482753 -12.584198 2.3413851 3.534788 -2.9484973 -20.010798 5.9386544 -0.14001217 0.42955276 8.773359 5.223182 5.495186 -10.237446 -9.683538 2.5678113 -2.225791 -7.5094266 6.801804 -2.8251204 10.242508 9.872674 -6.282354 -4.5921454 1.6361824 6.843907 6.1137877 0.4926349 -2.4829006 -3.7251716 8.156045 6.802979 -6.1601214 1.7366982 4.5003924 -1.6574683 -12.028037 -5.029196 6.585294 -2.6092126 -7.51184 2.565208 0.01801975 1.3539697 4.350211 3.4655268 3.29032 -0.4799603 -3.9128149 0.6407601 6.949359 -4.291047 0.45055854 1.8592415 3.0943568 -7.856701 3.733751 5.8853097 -0.52004987 -0.6187864 0.7285887 -5.5474324 5.605655 1.4691055 -4.748917 7.1352606 1.5279615 -5.1807904 5.4474077 2.6055944 2.6538463 2.3700056 1.0190369 -2.6001213 3.6826105 -5.0814137 -7.9614763 1.9134948 -10.313075 -0.08393567 5.642356 -1.7664726 2.1439636 -4.267934 5.213422 7.946847 1.510138 -4.7291684 -0.26955372 1.3630369 -2.788699 -1.9879358 -3.024598 -5.721074 -0.36937237 -3.9752076 -4.598778 -1.940412 -0.32907242 -0.45466736 4.502735 0.9105211 -3.928251 2.9975412 1.8402021 7.0054803 3.0554771 1.6826127 -3.2758555 -3.185987 4.2527556 -9.154234 0.15012987 -5.5660973 -2.4993708 -9.845188 -7.506266 3.591538 -9.31412 3.5711474 0.46786687 5.1460595 2.783694 4.9406576 1.618228 -5.2911367 2.374934 12.960967 8.686518 -2.5904014 4.0124483 8.158054 3.1208959 -0.95389676 -16.496426 -1.8135052 -9.703475 6.496291 6.756977 -7.210655 2.5355103 0.012248054 11.628213 3.4341574 4.2202535 2.8218153 10.392812 -0.60616016 1.0516527 -7.358767 2.6847072 -0.9014702 2.6608198 5.5249743	Lespeflorin D1 is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 2' and prenyl groups at positions 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a hydroxyisoflavanone and a methoxyisoflavanone.
118042400	4.2020087 6.6989694 1.0738587 -6.42828 -0.7577198 -7.3341694 -3.986754 3.5803785 -7.915901 6.0892997 9.537505 -8.216774 3.8068066 2.114689 1.3887962 -4.746587 3.5035865 5.0767517 -11.795492 3.243306 -3.75836 -3.7496002 -0.9198547 -10.917439 -4.646183 6.329042 3.49816 12.163714 -6.295392 -6.301801 -1.4719173 -4.4767466 -2.4117527 6.132971 10.878466 7.615757 -1.8893466 9.439278 -0.56884664 6.313301 0.05474001 -7.5478554 -0.54547787 -1.2379081 -9.091647 2.1855693 -1.4489813 1.7134473 -2.205868 3.5880167 6.7153945 5.004395 5.3508897 5.9460735 2.3863885 -5.103172 -1.0937883 0.3833583 1.8470383 -4.619837 0.06581582 -9.568685 -0.39146495 11.3010845 3.3939521 -0.041724496 1.3198543 -0.02300267 5.071286 -7.6372795 4.651646 -0.91273624 -5.8210406 3.3592033 -1.5609541 1.3773283 -4.839516 7.6351633 2.3977334 3.5400622 -5.13628 -1.1371056 1.2742867 9.866906 2.0330586 -1.7018895 -1.4949464 0.8843849 10.227486 -5.929146 2.961637 4.233246 7.0813813 -1.6115518 -0.98541594 -0.005083218 -0.40414995 -0.37975752 1.9485633 4.035911 4.3166785 2.1019664 -5.923189 -2.2054317 -6.8638535 6.4505973 -1.7550267 1.169155 4.173756 8.322969 -6.0141807 1.7843798 -10.46621 -4.0999827 -0.9200908 0.7712108 -5.1855907 5.9329796 5.6687436 9.852885 12.747178 1.6503935 -0.09431656 0.7030694 6.677526 -16.947044 8.394059 11.350659 -3.7091236 7.494906 9.857099 -6.324712 -4.118836 2.7351308 7.3846703 -5.080156 2.6071799 2.0258808 13.084436 2.4122636 -4.819155 1.0758046 3.513065 5.568226 9.670304 -14.641514 -5.190949 8.668103 -6.831625 -0.22775808 0.005809365 -1.6290953 -8.784285 3.0090327 -2.0024443 1.8298749 1.6394402 9.810203 14.301534 -1.3748088 -10.972357 5.687033 -1.9039402 -6.0260024 7.624874 0.4137587 4.886326 9.963374 -4.0311136 5.605397 1.2484071 9.312796 -1.6834477 3.0412161 -2.5395098 2.0023565 14.125913 4.50023 -8.687281 -7.966384 2.489662 1.464268 -7.110889 -0.097525194 7.2018824 4.588913 -5.1611967 -1.3810217 4.668945 7.555703 3.9288921 11.995634 0.6617866 -3.152904 1.7519019 5.484703 6.136114 4.611454 6.701888 1.4266539 -2.3116653 1.4473755 2.6254067 1.2838323 3.42918 -5.658893 1.1269802 -3.893807 3.1256309 -1.567625 -2.9648113 2.1471353 5.580347 -9.634214 3.5914223 -3.367591 -2.2881122 -5.520627 7.3615093 -3.8525424 -3.2366302 8.359934 -5.1110215 4.874196 -15.788034 3.3184183 -7.388213 1.0507277 -4.9101396 6.5865836 3.965441 2.156087 -1.893143 -5.0234246 2.521672 -1.0125681 9.20379 -2.904808 -7.296773 -5.7854323 -2.6723714 -1.9965029 1.5404403 -3.1328266 0.89674354 4.452292 -1.0674863 -1.6854192 -4.5677247 8.372439 7.978372 1.3095685 -1.5221045 2.185875 2.9043798 -4.536064 8.889632 -2.975469 -8.305239 -4.5194664 3.905626 -6.4987926 -2.477864 -3.4836571 3.6859858 2.4343553 6.9874682 -4.386655 7.8980484 -3.2717276 -5.568751 -2.5023975 1.4657054 2.9133906 -0.14069067 11.513065 -1.8039683 0.73471856 6.054784 -5.096515 -7.497824 4.302805 -3.4990883 0.27390617 8.054506 5.4803314 0.8650282 -2.3826244 7.9044676 5.9854665 6.735747 2.034464 5.3134212 -1.1646007 2.1596708 -3.5956151 2.7024977 1.269693 4.4200463 3.48368	(8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid is a hydroperoxyicosatrienoic acid that is (8Z,11Z,13E)-icosatrienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a conjugate acid of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate.
9803963	-0.21611717 8.99747 -5.404074 -3.658111 2.8780832 -4.655376 -11.133197 2.2624652 -5.9074535 5.707074 8.64115 -9.126246 1.5113356 14.998114 1.32024 -1.9543982 6.5015483 -0.9236484 -14.080237 8.302391 -8.078022 -1.8630663 1.0665125 -9.306925 -3.5966182 1.1826999 -0.2815463 9.737812 -2.5151892 -5.216696 -2.916746 3.9298384 5.592463 10.053827 -0.67004764 7.928721 5.454721 3.5505342 -1.5375769 -0.10094638 -3.4942005 3.1823034 2.8239017 -2.9961288 -6.368134 -2.8144033 12.571531 -7.8226666 0.7086825 0.87399995 7.7574267 2.8974578 5.9984374 3.4084668 -1.1889192 0.98381525 -0.4267644 -8.689778 -5.476661 -2.5489218 0.13315131 -3.090516 0.050592124 3.9106045 -2.8676968 2.0702374 -0.46345958 1.9862599 -0.7823101 3.3006136 1.1013205 4.8680253 -2.9348767 -0.63695407 -4.3918066 -2.6656034 -6.0618715 5.8889623 11.868063 4.9060836 5.154031 -4.8143063 2.7022808 0.3389474 0.041722536 -1.747019 1.4350648 1.9405457 12.256621 -3.8083417 -9.779656 -10.203202 2.1575577 2.0906215 1.3080858 3.3976984 4.2776337 -1.7214899 -5.361841 4.0730996 -0.094017416 -7.135938 -3.8106163 -3.0947096 0.21487878 2.9441574 -0.89178234 -1.8541877 2.0922387 6.771776 -6.3593636 -3.0604317 -6.852544 -5.6911983 2.7180161 -5.563637 1.5158019 2.1389813 -0.27385095 6.872 6.137422 -4.711924 -8.046206 -3.7395718 6.9505515 -9.832849 12.344387 7.9168553 -0.378826 5.7888703 8.0352745 -1.3441415 -12.9981785 5.1934423 10.404866 5.7768607 -1.1151767 -4.104239 4.9269943 6.726762 -3.7376971 1.3489056 0.55057514 8.213728 14.3724985 -14.037389 -5.1479645 7.77145 -9.898233 4.8141923 8.234123 -7.606911 -12.192642 4.125271 -4.4161415 -1.99872 5.440802 5.7798424 2.3571668 -10.128497 -1.8964937 -0.59863484 -8.8261 -2.615467 3.1968193 -6.0631695 14.31891 5.416794 -2.088415 -2.6127872 -1.4825796 -2.4282126 12.450219 -0.8518886 7.612245 -6.621806 11.019281 1.9657817 -5.278313 2.8084111 11.796418 0.14190309 -4.41675 -4.671109 8.453124 1.0397712 -9.976508 3.8910818 0.5506118 1.9057186 15.398203 0.58936495 0.051092997 -7.8178697 -5.343843 -3.2088363 -0.14185745 -2.7637815 -1.945575 -0.30604732 1.6550705 -8.818357 1.3101616 3.4650447 -1.0987893 3.687691 -3.1253622 -4.505814 10.360755 4.1402216 -3.2200232 10.517007 4.7380996 6.7699094 9.463536 5.402982 -5.329087 7.224029 -3.2725172 -3.968676 5.056102 -10.534547 -10.588562 -5.447814 -12.382426 -1.2401655 9.091717 -3.4211633 2.1501079 -5.300716 5.788564 16.039387 1.7690777 -7.1572146 -2.8864794 3.983459 -2.1819286 3.0566373 3.189628 -0.53965086 2.8037925 -6.2112355 -3.1616368 3.6828773 -0.9057944 -3.6697004 8.977741 2.809877 -6.725657 3.62138 2.344851 10.330676 9.079551 -2.1448777 -9.067177 0.16166043 5.984855 -7.303232 1.0839623 -9.923659 -0.8287368 -2.1748888 -9.260778 3.8981502 -7.892886 -1.7656677 0.38472486 -0.10284464 1.0622697 5.6596646 2.7872837 0.8600258 6.7402368 8.928002 16.905169 -7.68636 4.3226905 3.7054718 -0.84313715 -3.1104808 -9.652086 -7.6083865 -8.143901 8.079959 4.5206327 -2.2559898 4.0539713 -3.631442 3.8214104 1.1110901 5.520422 3.3189542 9.411181 -5.051798 4.435024 -9.451061 0.23412643 8.4331045 2.144128 4.329255	GW 501516 is an aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. It has a role as a PPARbeta/delta agonist and a carcinogenic agent. It is a monocarboxylic acid, a member of 1,3-thiazoles, an organofluorine compound, an aryl sulfide and an aromatic ether.
5460925	-0.24359193 0.87900835 1.4784487 -3.1382217 0.67779064 -3.557467 -0.38764244 2.6191878 -1.6560403 1.6876997 3.5167744 -4.0511813 -0.21721065 -1.8922868 -1.3556638 -1.6373961 -3.017067 1.2747232 -2.6325266 0.23367356 -4.200128 -2.499659 -2.9606466 -4.4477267 -0.1692736 2.9315035 0.7523013 1.351516 -1.4635588 -1.9336591 0.034307733 -3.477476 -0.101616666 2.4998376 2.3846798 2.0849438 -1.2305024 3.4803135 0.9893382 2.7853928 -1.6729168 -4.9313526 -1.1931982 -0.45825297 -3.4954932 1.3610587 0.34737104 1.7938827 -1.79295 3.6218495 3.94153 0.19478993 2.3111346 1.8646777 1.931117 -1.998271 1.2709227 -0.22627711 -0.57897294 -0.3330473 0.07791215 -2.7443051 1.7026073 3.4366887 -0.8336678 1.6762754 0.43166637 -0.7619167 1.3647513 -0.08052144 0.17360564 1.2028081 -1.491057 0.4049969 -1.7273364 0.13047154 -1.8650293 1.1931227 -0.17529438 2.978154 -2.9233985 -1.8030292 0.37109417 2.569129 1.1501476 -2.3864343 2.298697 2.7010403 2.1002476 1.7721297 0.5931718 1.8340828 0.41160008 0.076200366 -2.2455351 0.300004 -0.13856184 -0.009922758 -0.59942865 0.29372528 1.21574 2.1236365 -2.2531843 -1.8474474 -1.2757525 0.090457454 0.13860747 -0.376391 0.5932208 1.8388357 -1.76039 -1.129633 -2.1281374 0.9620929 2.0643659 -0.7977037 0.45236516 0.590136 2.8963113 2.2410605 3.5979295 0.947149 -3.984016 -1.182609 0.15794954 -3.910658 3.5831392 4.2420597 -0.21080069 0.034745574 3.7305725 -0.11251423 -1.7778391 1.1403395 1.6486149 -0.068262726 1.2099352 0.084263794 6.20404 -1.0357503 -1.7365215 0.12801772 2.2776403 3.8479676 4.3152633 -3.898339 -0.074092895 3.6647484 -2.4244306 1.4333884 0.8479313 1.3813109 -3.9482164 -0.2906232 0.599132 1.2228259 4.0123544 2.7498689 3.5571342 0.7150449 -3.3813527 1.1980686 -1.1137205 -2.8716724 1.6215227 -2.7535539 3.185689 1.9681615 -3.356159 3.1657898 1.0964382 3.159261 0.03269394 -1.4479818 0.30541822 -1.3090627 5.718285 1.9083934 -3.536453 -6.0308514 2.5819273 0.41632003 -2.199264 0.38944593 2.3213964 0.8806252 -1.5603877 -0.07733068 2.7964005 3.156213 2.8837574 5.927122 -1.2075114 -1.3489323 -3.391087 1.3487186 -0.75090903 2.1636193 2.499967 0.86058843 -4.144735 0.48837766 0.9567221 1.7493075 -0.2700665 -1.6901988 1.2939768 0.39262113 1.0234914 2.1459622 -1.0222058 -0.03301242 0.15225142 -2.171763 0.22096823 -0.4266948 -3.0724628 -0.55392563 3.486991 -1.0347481 -0.3770528 2.9992018 -1.3910418 1.7347355 -5.3011823 -0.39064717 -2.6163754 0.25972992 -3.2031078 3.656368 -1.1799973 2.1196864 -2.5879936 -0.8692578 2.0387096 -0.60149366 3.3074331 0.23485208 -0.4120428 1.6982793 1.1104019 0.41581786 -0.06331377 -0.87144136 1.0295839 -1.6973472 -1.9094177 0.376583 -3.7258773 2.7061732 2.899238 0.59068966 -0.04229933 2.2688923 0.01829788 -0.68583745 1.8950391 -5.3849964 0.9783022 -0.05746177 0.7699438 -1.5974377 0.82886946 -1.3443435 1.9145674 0.64176667 2.3203852 -0.7460277 4.451943 -0.43177927 -2.0532777 0.41443983 0.90692246 1.244584 3.2589135 0.5277051 -0.35324913 -0.8582084 -0.8382472 -1.7102513 -1.4760141 -0.89756083 -2.0782893 -0.926725 4.190017 -0.2720511 -0.6865122 0.66332865 2.7414627 1.0692582 4.5355835 0.1621736 1.8817925 -2.014653 -0.06356768 -3.6969385 0.30143124 -0.8281383 3.0165315 1.5622954	L-lysinium(2+) is the L-enantiomer of lysinium(2+). It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-lysinium(1+). It is an enantiomer of a D-lysinium(2+).
15043189	4.991775 8.930058 4.279255 -1.6471906 -0.43847054 -11.222855 -0.20900309 4.405024 5.6551313 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015963 -8.8609085 -1.3801169 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.9142627 -2.0712214 1.0300488 4.0767984 9.239252 1.3336978 0.03277441 7.0762215 -1.7825555 -0.63507134 -7.582754 2.586346 -0.0021313876 -3.8801994 -3.7203498 2.7618082 2.8462093 0.16242696 -2.969746 1.7519605 8.480855 -3.5041006 5.6910634 1.9820669 7.8158064 -0.16826025 -3.0350025 1.2194959 -6.100635 -2.5804248 5.1283517 -4.4298005 0.9046361 6.5480676 0.5333816 0.43142158 2.6494465 0.8798192 3.1498764 -3.8253682 -0.7824677 3.3074174 -6.973759 2.279966 1.4609523 -0.08606166 -7.7960553 5.1089125 0.1463281 1.6118072 -1.5690873 -5.2956195 -2.752547 -1.4776947 -1.5990603 -1.5388632 8.533885 3.7423472 6.1983447 -0.7616619 -0.24628541 0.38992316 0.84580684 -1.4532852 -4.400784 2.551419 9.289909 0.41565245 2.4899468 -0.3091907 6.531778 1.918285 -7.29714 -1.1853676 -0.7592599 -0.68166256 1.5589812 -2.8738508 3.7536352 5.519992 -5.909975 -0.060167268 1.7978814 -0.044056535 11.526158 -0.21766582 -2.2107713 -3.759449 5.456043 3.0954285 7.6151924 -0.13789567 -13.113975 0.28347114 3.443208 -10.28774 8.188297 7.108727 -1.2372478 6.936663 1.5522505 2.2562718 -6.9998517 6.7131476 11.957106 2.3196657 8.559573 -0.88161826 9.277325 5.214391 -0.022776213 0.01971224 -1.0542464 2.8189356 9.687652 -6.8076973 -1.7491796 10.61826 -5.0522575 1.4011248 5.2735705 3.6712267 -9.102583 -2.2307994 0.8312441 5.099136 8.427517 7.9803424 8.032425 -1.9221553 -6.0688195 2.4170625 -6.6579895 -2.8874063 1.9758182 -4.369331 12.793684 2.3852162 -9.725177 0.23698205 5.9240346 7.6191483 4.5223436 -3.3911061 -3.2139647 -1.4451108 8.600372 4.8161945 5.2693877 -1.0144427 -5.394866 1.5978508 -6.247864 -1.6874286 0.3696592 -1.1528995 2.4977953 -1.8477857 2.2879713 -0.4607343 2.9454567 7.474808 1.2189181 1.6258645 -2.0436614 1.954754 4.671954 -1.0159869 -3.9212215 0.36378628 -5.4891753 -2.2742097 5.126912 8.453387 4.7370353 2.071664 0.89078635 2.1107304 5.0471725 7.73728 0.16468516 -2.3892703 -4.2551 -2.9793694 -3.426166 0.61076224 0.14554647 3.2892165 8.126746 0.9018248 -2.9770212 -4.0827117 -1.7037722 4.9911113 -2.8275928 -7.3720803 -2.7249188 -0.12760466 0.8602083 0.21625793 -0.2458402 3.5703733 0.9247894 2.1451285 -1.0463121 -2.107099 7.0429897 -2.7704477 -3.8595483 -3.2609375 1.3302367 -0.12931421 -2.0934238 -2.7280402 7.1213865 -0.27943137 -1.5852898 -0.09060763 1.6122341 -1.5813267 2.023803 0.053522363 -0.99605834 1.3459733 1.8865855 4.1228166 -1.5454718 -6.8332963 -1.9854693 1.2801183 -1.6896329 -0.78380376 2.9449737 -0.87270397 4.0367928 -3.2574706 0.7898612 -0.7478578 2.440989 -2.8869007 1.6639649 2.8212466 3.8024805 -3.0002728 9.363531 7.634534 1.4742357 -7.3805437 1.013158 3.9443073 3.6588328 -5.8785286 -5.5891843 -0.20296237 3.9396448 -6.352481 -1.3269464 -3.688487 3.8179185 1.5407795 5.479648 -1.6737351 8.03387 -2.150274 1.7935834 -5.3316646 -3.7673993 2.0824661 5.8724685 5.189976	D-tagatofuranose 1,6-bisphosphate(4-) is a organophosphate oxoanion that is the tetraanion of D-tagatofuranose 1,6-bisphosphate. It has a role as a human metabolite. It is a conjugate base of a D-tagatofuranose 1,6-bisphosphate.
122198242	2.951333 6.6025267 -1.0583372 -3.0322032 -2.9469786 -5.4552727 -4.671196 2.5350668 -4.5566764 5.747238 6.737465 -6.7782807 4.294918 3.789711 0.6450659 -4.73843 5.193916 3.5002906 -12.441172 2.8433826 -1.7511426 -5.1771984 -1.5038368 -7.418971 -4.882415 1.2702886 4.1894474 8.3733835 -4.8542786 -6.25471 -1.373752 -2.088578 -1.0685207 5.160318 10.53983 5.741964 -1.4785609 3.1131072 0.49194503 2.4443717 1.9309617 -2.293381 -0.9618677 -1.8046055 -4.235121 2.4618926 -0.4263586 1.9638752 -0.5178973 1.182752 5.310322 2.5210924 2.6579275 4.88666 -1.1566114 -2.9404874 -2.8804975 -0.53498185 1.2386205 -3.6170888 -0.14803301 -2.2996004 -1.8740126 6.3152328 0.30570418 1.125273 3.770887 3.1571555 3.0953314 -5.315712 4.998129 0.39468864 -5.834624 -1.2778745 -1.1456414 -2.213325 -6.236845 7.897024 4.4660134 5.4202337 -1.8430992 -1.5455987 0.90139335 9.007032 1.1036415 -0.4167749 -1.6692318 -1.1553688 8.48009 -5.431575 2.2555194 1.6386812 4.84902 -0.28359333 -2.36135 1.4400808 0.2624237 -0.20762262 -0.902734 2.0438862 2.291281 -1.686729 -7.6012225 -0.623297 0.53371364 4.7726245 0.13770337 0.47348028 1.606031 4.976541 -3.4482412 -0.7103005 -7.277263 -5.8389735 2.5050478 -1.3798764 -3.4676237 4.6755037 4.774428 8.928712 8.669662 -1.796364 0.04084888 -0.79964405 6.324721 -12.189046 8.815582 5.9944987 -2.2933404 7.540998 7.0446076 -4.548708 -5.6575327 3.8920004 9.960225 -1.8892963 3.9720957 0.6844884 9.440646 7.036059 -2.754154 -0.45127267 0.81216943 4.5958724 8.711889 -9.062214 -5.088972 7.0047827 -5.492886 -1.8919523 -0.41897258 -1.1683838 -10.61688 2.9225779 1.4074523 -2.7405076 3.8312123 5.5860243 8.771588 -3.2409291 -7.840327 5.925476 -3.3603125 -2.900733 7.032161 -1.6008215 6.7117 9.458324 -3.9827752 -0.04571542 -1.2940915 8.6317005 1.6856047 0.7832794 -2.9100807 0.6212772 8.620663 5.0060096 -3.4777334 -0.69551605 1.8004861 -0.2689581 -6.8953853 -3.0554652 3.6532726 -1.0478665 -4.0239577 0.89158076 2.254621 1.6729004 3.2377925 8.731283 2.380933 -1.1974568 1.8434838 5.273611 6.919756 0.41234168 3.4436858 2.5763013 1.3293604 -1.7106951 1.664738 2.9785974 0.4420198 -2.0348752 1.8490058 -6.1839137 3.4135864 -1.0702379 -0.060261935 4.635149 6.0910172 -4.6320176 5.769029 -2.0132375 0.6540905 -3.4218557 2.6642475 -2.4254017 -0.9927519 2.6052377 -4.729563 2.4797602 -9.970959 0.9920513 -3.174091 -1.6836369 -1.0572982 1.1595293 2.1213508 3.600186 2.3812993 -2.368818 -0.5472823 -2.913053 3.173428 -3.4600205 -3.3328145 -6.4141107 -3.1274657 -3.9381917 -0.8160923 -2.0661879 -0.54340684 2.8998506 -0.3764004 0.34284222 -2.2216163 4.87443 7.3874493 2.415014 -1.3360021 1.9015381 0.38231024 -2.5527825 7.1851544 -3.6531491 -4.80572 -4.776908 1.2099037 -7.100892 -5.6607046 -2.220951 -2.6018794 2.4656155 7.2232647 -0.43196288 5.2325983 -0.02029325 -1.4064009 -3.5137117 -0.07437315 4.3376093 0.19269896 5.801057 0.666392 3.3532884 3.7864733 -4.6443067 -9.779833 2.69151 -4.5975094 2.2170794 5.620673 0.6372761 -0.046735764 -0.19179976 8.01145 6.35955 2.8406725 0.31005645 5.03368 0.05753121 1.3218659 -2.7755756 2.537837 1.2348812 3.2684898 4.0555167	Pyranonigrin J is a member of the class of pyrrolidin-2-ones with formula C17H23NO4, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a member of pyrrolidin-2-ones, an enol and a primary alcohol.
12315397	6.069162 8.455175 -0.97268516 -5.1020107 -6.2195077 -8.365835 -7.8060126 -0.6434751 2.1011033 10.414143 9.993115 -7.160755 -2.2889886 12.989427 4.8471193 0.2864152 13.75556 -2.5190797 -13.737729 7.5352573 -4.2754383 -14.39657 -9.768133 -0.14074601 -8.146168 0.770385 -0.13181174 16.28153 -0.7310566 -8.22172 1.7609196 0.14471516 -1.473088 6.5421352 11.192641 1.2147303 -1.0489414 8.268109 -5.0857625 0.3800465 -7.0536985 7.234232 14.606076 -4.4645224 0.55065566 -3.297394 3.648274 -2.333954 -3.994206 6.3770275 9.308613 -6.1307745 5.6329823 0.124807626 2.7725582 8.816087 -3.9971542 5.561196 -3.5584385 -0.47574887 7.5197773 -7.486587 -4.7928452 14.260273 -5.3110037 -1.5247549 3.4851034 3.4924867 2.6273127 -2.1436832 -5.6149864 1.286619 -6.9726276 0.40287614 4.1356 -4.9755716 -4.41771 14.679777 5.8834615 7.569804 -3.673738 -3.7130485 0.97706753 7.3696613 2.560272 -7.4437165 4.699766 -5.328271 14.565773 -4.9720645 3.4828691 -3.0530958 -4.6991043 3.3652055 -2.4056406 6.2046876 0.761613 3.7748919 -6.6284237 -3.7561073 0.32726943 -12.058369 -10.412409 -0.0059598237 8.999733 4.993441 -6.319544 -12.015604 -3.6294715 7.642153 -8.634738 3.2625856 2.786466 -1.0944968 12.390356 -6.5879383 0.2725399 -1.1279825 5.340357 9.276247 2.8273299 3.0660691 -5.7397037 -2.9707255 10.773669 -13.79127 9.844439 6.3492994 -4.0303583 8.718922 2.8473969 3.3331804 -13.175323 4.5569677 13.190296 6.5105243 4.2790427 0.42152384 10.23121 10.513599 -5.794157 -0.89444786 -1.2084596 4.639452 6.0171614 -9.909731 -6.1673656 5.923533 -6.5260797 -0.2745862 -0.8422061 -1.5033909 -11.845125 3.419758 4.354942 0.23599531 7.6610026 4.825404 6.768721 -6.9104857 -6.6809216 2.33818 -6.307609 -4.93126 -8.149888 -1.8595519 15.009892 4.09511 -10.024621 -5.2749653 1.497118 6.761622 4.08838 0.13820697 -2.769524 -2.937918 2.400043 8.499326 -3.3980296 3.9984832 -3.3534403 3.6379795 -12.830868 -0.87992835 4.745796 -0.89023894 -7.1169486 3.0192657 1.015002 0.8307643 8.806842 3.9974103 4.7170377 -5.215174 2.7792153 0.18784934 11.33257 -1.4479803 0.23460309 4.3659897 1.6508675 -2.50786 4.6220565 10.633135 5.8672976 5.375624 5.833768 -0.44202465 5.885044 8.684986 1.313218 -0.15854105 -5.8417845 -7.92941 3.8805661 2.8520858 -0.50966585 -1.3145188 0.25527105 2.0470514 5.0920258 -7.147371 -6.1044455 -0.64135575 -1.4807587 -9.000727 -0.516441 2.11267 2.4277678 4.612294 1.6915579 3.238021 6.2028604 -2.8861866 -0.51441336 3.2329144 0.7047947 0.921579 -3.6980462 -11.633028 -4.938216 -1.9097947 -7.8790035 2.8018384 -5.0235314 -4.0373626 -1.3900497 6.099114 -5.390058 -5.3968916 3.2356744 3.7058196 -2.2047162 1.9615111 -1.1072823 7.5512686 3.9957159 -5.335146 3.2744403 -0.1007974 -8.70507 -0.34990308 -5.3926783 1.0121161 -7.4457707 -4.9312506 0.7320895 -1.3828335 4.250761 -0.7979853 1.7386684 -3.0022094 -4.8526144 12.008293 10.867872 -2.100841 -1.9017727 2.1788173 -1.1828928 -4.9277053 -14.749345 -5.879559 -2.4606113 4.954397 1.2713126 -9.539316 -8.862264 -0.88427496 12.523523 5.6563373 4.1109514 -3.0028799 18.052639 2.0466647 -3.8103476 -15.371207 2.2773373 -4.3931274 3.4165843 9.988209	Scillirosidin is a steroid lactone that is bufanolide bearing hydroxy substituents at the 3beta-, 8- and 14beta-positions, a 6beta-acetoxy group and an aromatised pyrone in place of the tetrahydropyrone moiety at the 17-position. It is a steroid lactone and an 8-hydroxy steroid. It derives from a bufanolide.
371	-0.17805055 1.327267 -0.90992355 -0.020531826 -1.8118241 -2.0052774 -1.6360759 0.22411883 -0.4554506 1.3826313 0.23162428 -0.9760375 1.4537673 -1.0959787 -0.9641115 -1.8505206 2.0391693 0.538064 -4.6710873 2.0217535 1.0304711 -0.79749274 -1.0111119 -2.7637837 -1.0783281 -0.24002446 0.17441529 1.3379039 -1.7572558 -3.5755787 -0.48359185 -0.68385077 0.68835664 3.5597813 1.6985289 1.2893052 -0.6266384 2.5860853 1.4339502 1.3906865 -1.5668502 0.8903778 0.12044625 -0.3558437 -2.6541274 -0.014793247 0.328919 0.24259986 -1.7317022 0.31814903 2.5797536 0.5981146 0.76379013 2.621824 0.32017747 0.64892924 0.71072316 0.07764019 0.18780303 -1.3004414 -0.20960498 -1.9691584 0.07489187 2.6807146 -1.7514253 1.5332973 1.6149548 -0.18827432 0.43387443 1.327574 1.9779389 2.3081434 -2.0737467 -0.12120047 -2.2896583 -0.3480044 -1.628721 -0.6013847 0.8621575 2.6368744 -0.7703494 -1.5123339 -1.091844 3.6546648 0.08793916 -2.0251393 -0.8881217 1.2844558 1.0558687 0.3462467 -0.63449645 -1.0136964 -0.61006653 1.8217528 -0.23224062 0.24910972 1.0801562 -2.176289 -1.4445661 0.27861685 1.7529575 0.30150518 -1.5379361 -1.1132256 -1.2772459 0.41971233 -0.7032887 -0.035507992 -1.0847483 1.7556181 -0.12027135 -0.28029263 -1.4616199 -1.4911054 0.47542363 0.056652285 0.08245668 2.0461814 0.46351713 1.71241 0.84140766 -1.2624532 -0.22980063 -0.9414308 0.5690624 -0.5744973 3.1317089 2.1365836 -0.8829003 1.0126947 0.784464 -0.54082185 -1.9797275 0.79037374 2.4930851 0.20811342 0.18851393 -0.033901397 4.0329037 0.87848544 -0.37575936 0.050259635 1.5661614 0.82283294 2.8567774 -2.5534515 -2.8263435 1.9060718 -1.1300411 0.45102176 0.0762693 -1.3724043 -1.322235 0.4000913 1.4933856 0.7644952 1.7418754 1.6905037 1.5847404 0.72709334 -2.732615 0.66329247 0.22992104 -0.1200905 -0.036934435 -2.3950255 3.953839 2.1160698 -1.3214629 -0.36531436 -0.3469394 1.546325 2.130607 -1.1683328 0.96279705 -0.5985147 3.6970181 1.2910907 -1.9779639 -1.50025 0.7264225 -1.0160577 -1.5682225 0.59872377 1.2038906 1.1782119 -2.523491 0.47267535 0.93115914 0.68097 3.6210299 1.3315291 0.20583811 -1.0681236 -0.9008938 0.50870925 1.9995306 1.3586862 2.0599926 -1.2579584 -1.6129423 -0.025109991 0.57331073 1.3848594 -0.79265195 -0.85497975 1.0039825 -0.033203077 1.6847589 0.7745019 0.034816638 1.9966345 0.6969405 -0.843238 3.4963915 0.49260065 -2.183396 0.4057882 3.02575 0.43292832 0.16962536 1.2503388 -1.6353972 1.1201245 -2.5227432 0.6961019 -0.4978347 0.9097771 -1.4703358 1.3837773 0.29030675 2.0672765 -2.0872808 -0.032202415 -0.14016458 0.9727996 0.9559013 0.003998395 -2.70085 -0.8289974 1.2953377 -0.8963763 -0.52389216 -0.272524 -0.4788388 -1.9996066 0.5359456 -0.38490906 -2.143102 -0.071783334 1.8406906 0.50723684 0.3070133 1.3556706 -0.059350427 -0.071452364 2.3463364 -1.739538 0.7203428 -1.5571516 -0.37107226 -1.7071176 -0.78680193 -1.5995525 -0.33416927 -0.6014912 2.185074 0.313604 1.0447564 -2.010303 -0.07206923 0.48623654 1.3592024 4.0644064 2.1105394 0.0695609 -0.89193153 1.5082421 -0.6448883 -0.3844245 -2.1055317 -0.8273984 -0.12536752 -0.6089164 0.67294836 -0.018525265 0.18680061 -0.40011516 0.9449832 0.2675043 3.2479758 -0.6115585 2.907742 -1.1904703 -0.007286012 -2.4635358 -0.06987576 0.14491418 2.8988621 1.7022969	Butynedioic acid is an acetylenic compound that is acetylene in which the hydrogens are replaced by carboxy groups. It is a C4-dicarboxylic acid and an acetylenic compound. It is a conjugate acid of an acetylenedicarboxylate(1-).
121232717	6.9774976 12.944384 4.797491 -18.504438 0.7735654 -12.552607 -9.586171 12.374456 -14.504873 10.522829 17.03003 -18.585167 6.396949 -6.5219455 -3.6000159 -10.323545 1.1173542 15.583802 -23.36547 -1.4526247 -10.373854 -5.4257965 1.8740995 -29.931566 -8.052105 15.848955 1.8260444 25.121235 -15.294725 -14.271016 2.660193 -13.490834 -5.9777083 13.714731 21.873022 14.739637 -10.506806 31.49247 -4.903767 17.151396 -2.8763354 -21.701075 -3.2356448 -8.408255 -25.686548 0.37232518 -5.3795166 9.1947975 -3.4776201 15.695223 19.341206 10.617316 15.530142 14.149737 10.817425 -18.090239 2.619061 -3.101838 0.44314504 -8.635482 -4.7124434 -26.936012 1.0799062 32.39028 12.55132 3.0872908 1.5693712 -2.6582408 12.5778675 -8.6197 1.3004282 -2.315965 -13.963769 12.976516 -6.342108 2.3347673 -6.432132 17.718765 6.7518554 6.5424385 -16.141111 -1.3934346 1.3171977 19.85772 6.016134 -1.1518383 6.4662333 7.7543736 31.61035 -18.627918 6.1101136 13.943167 16.568285 -3.5849724 -0.6143666 -2.661785 4.373474 -0.075347595 12.781417 16.565832 12.657987 9.138316 -12.594281 -2.295736 -23.407516 12.690298 2.7191708 0.7526032 8.804336 22.633595 -10.933133 10.157672 -24.231005 -5.282581 -0.02470326 1.5020869 -8.0554905 12.01434 15.449796 23.510235 30.230684 7.3872466 -8.918565 -0.634391 12.612401 -41.56397 20.313334 30.559927 0.8877146 19.36841 30.148212 -18.986084 -10.656575 10.607445 18.588404 -7.5131893 9.100416 8.018446 33.29458 2.9916842 -16.617977 1.934731 0.42407528 11.555859 26.015348 -40.72066 -11.676279 25.963852 -22.097725 1.5365187 4.6023073 -1.3765261 -20.045109 7.647102 -11.049759 7.4605513 11.565376 26.049513 38.528797 -4.620205 -28.071072 8.012848 -11.981866 -19.07978 19.007738 2.3367805 13.531389 25.152172 -13.28589 18.108383 9.760979 21.718798 -4.7497997 5.586349 -6.061321 -1.9602568 33.226 12.539762 -30.458464 -29.825516 4.375361 4.328183 -11.587433 3.802764 18.139858 11.568634 -6.901843 2.8956842 12.558273 22.74726 4.8818116 33.407635 -4.3730946 -3.3573327 1.1229776 3.2394652 7.3397894 17.772915 13.447539 6.0890074 -15.366076 -0.1805256 8.255262 8.244941 5.1374793 -17.720106 3.4344501 -1.0586866 2.276444 1.4486523 -11.989374 -1.1973053 13.629753 -24.519995 2.0459633 -4.164062 -12.707533 -8.02613 23.298481 -8.170813 -9.119145 18.42898 -15.778758 12.301268 -46.801308 8.679743 -14.187031 1.5642351 -16.878614 17.707542 5.8954387 6.2955146 -12.630454 -15.1879225 5.2253194 2.4662654 30.28539 -2.0533233 -13.496259 -2.5088296 -4.7471843 -4.688593 8.517002 -6.629865 5.803026 9.282335 3.6801212 -4.1464148 -10.451895 22.584085 17.19434 -2.3352392 -3.8369262 3.2486818 5.6043224 -9.239448 18.235733 -16.833166 -17.136515 -10.055785 6.9038463 -14.545067 -3.2031333 -10.590554 14.191257 1.4447289 3.2241657 -14.007177 19.07732 -8.864519 -13.418189 -10.346853 3.2545488 7.496582 2.1074672 30.74778 -8.465449 -8.121731 18.97321 -11.445849 -15.925549 2.6090345 -9.260535 -3.6291695 21.87275 14.402832 4.105607 -7.8165684 16.932697 15.975028 20.642473 7.286335 16.095995 -2.4247804 10.29379 -15.655989 12.979807 -0.6424695 7.5852256 11.942615	1-linoleoyl-2-oleoyl-3-isoheptadecanoyl-sn-glycerol is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, oleoyl and isoheptadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 53:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.
3012486	-1.9596893 3.3560407 -4.756629 -4.4894233 -4.159314 -8.646601 -5.7309055 1.3056816 -0.25424728 4.4016185 10.490431 -9.05954 3.9681191 15.887107 8.726598 -1.7691725 8.982257 -0.5620535 -16.719185 1.5121539 -0.7256024 -8.483716 -1.5739732 -9.724202 -1.0624942 -3.3474522 2.565423 17.427948 -3.2834969 -1.6448812 0.32103267 -1.2855418 6.023505 4.000929 5.042013 4.970918 1.930212 2.8093247 1.1530873 -5.349075 2.6993406 1.0853547 -0.34128776 -11.52988 0.8647541 -4.7582793 8.146734 -6.321976 3.496565 8.777692 8.077878 -3.3350077 7.511512 8.997397 1.5617653 3.9302502 -8.890142 -5.2810006 -4.75426 -4.404818 -0.44467753 -3.624364 -3.6439323 8.286304 -3.766376 -1.6753554 4.051605 2.5233011 1.634054 5.4618025 5.944551 -0.41509184 -5.695015 1.2042902 -1.2134031 -4.534824 -11.091896 11.640752 10.936267 4.5713906 -2.3078942 -4.782751 -2.2717702 1.1093887 2.4855814 -2.8300622 -1.9508479 -7.075654 10.940245 -3.2325628 -2.3205113 -4.25849 3.8348584 0.28882366 1.401335 3.368888 4.2015104 1.5589806 -2.6790695 -2.5804446 3.0563052 -11.33856 -12.505098 -4.3736353 4.1559825 4.9353538 -1.4644643 -4.497386 3.72174 -1.466313 -4.6358113 -1.7522306 -7.476964 -3.2658002 6.2179904 -8.112091 -0.060521618 -0.39815125 5.150527 11.95689 7.1730933 1.7088492 0.73716444 -0.7960656 8.920654 -13.347565 9.395828 6.2817197 -6.4829345 6.866645 4.5810704 1.4447836 -14.450235 3.4407766 16.147831 5.73584 -1.7920691 0.7195402 12.028052 13.799996 -8.395371 -3.1851745 -3.707831 8.412566 9.983124 -16.12207 -3.011668 -0.32879084 -12.357655 3.097053 4.2897086 -3.0028024 -22.033133 6.7905664 -0.38529474 0.8857716 8.9954815 5.5633593 4.8642855 -10.814061 -10.302788 3.7964947 -1.4603773 -7.7759333 7.0570765 -3.3138168 10.686712 10.067247 -5.864407 -5.317831 0.35419953 7.469569 6.045811 0.14002267 -2.428315 -2.8532894 7.692229 7.1643033 -5.5138483 2.5792015 4.6267695 -2.4373193 -12.838783 -5.5672336 6.932767 -3.556676 -8.017438 2.8749065 0.9420242 2.2621999 2.778536 4.3687363 4.1075163 -0.27305907 -4.723623 1.5761733 7.610368 -4.7884374 0.7008948 2.027196 3.8348558 -8.591379 4.8092566 6.2096725 -1.216098 -0.45702454 0.018824201 -5.2167573 5.803621 1.134308 -4.696275 7.469911 0.5994298 -6.473096 5.179466 1.5023209 2.825622 2.3701317 1.7061505 -2.6459527 3.571705 -4.564574 -7.1881714 3.270387 -9.729922 -0.55351216 4.683409 -1.8148443 1.899772 -3.6369975 5.9760284 7.8334293 1.8107283 -4.5840383 -1.2514937 0.6885015 -2.620774 -2.5420837 -2.4152937 -7.4202094 -0.14797288 -4.4105663 -5.486171 -2.7862544 0.48902014 0.5182712 3.1934361 0.44215778 -2.469063 2.6601944 1.6577725 7.3723536 2.7740078 2.207231 -2.8938255 -3.3317223 4.441792 -9.791856 0.38392115 -4.4128637 -2.4049954 -10.528296 -7.6508713 3.3961143 -9.256238 4.898491 1.849441 4.7033772 3.1165977 4.8108654 2.4979808 -4.9343634 2.6615353 13.762897 7.47338 -1.5624342 4.438841 8.066599 4.161973 -1.048285 -18.050444 -1.109053 -10.341236 5.7990932 8.526761 -7.9570513 2.4745207 -0.042154446 13.35848 3.7634726 3.8244112 2.5509188 11.043894 0.051987946 0.46865255 -7.835149 3.379434 -2.1383972 3.5985909 5.5641227	5,7,3'-trihydroxy-4'-methoxy-8,2'-di(3-methyl-2-butenyl)-(2S)-flavanone is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
86289609	8.3068 20.471592 6.665315 -8.823646 4.6876483 -26.529146 -4.1238694 16.551136 5.7479587 13.345447 16.540304 -13.990356 -2.1545458 6.5270343 4.4554033 -11.831725 4.880139 -1.8094573 -31.044165 13.047678 -23.5105 -20.085056 -19.673445 -16.925915 -17.354004 8.050089 5.8708935 16.88508 -8.324611 -16.61152 -2.638325 -4.1835227 2.2999914 16.478628 19.002062 8.422515 4.1099954 18.549 -0.6574209 7.967297 -14.476614 -0.7067232 -3.144178 -7.6828446 -17.62425 2.5565464 7.894455 -0.0362446 -5.3719993 7.4897256 23.420605 -1.177423 13.807539 11.451368 19.471386 -4.42456 4.357573 -2.436247 -9.583744 -11.16586 5.9309893 -11.743143 9.7188635 12.225712 -3.7494955 -0.22473297 9.350365 1.3766286 5.432569 1.5227816 1.4742266 9.052101 -20.314571 6.132105 -3.863722 1.3944589 -19.258886 5.6521482 5.9977727 6.6080766 -9.073019 -12.893321 -2.1830995 6.563091 3.068103 -3.5885727 12.430643 10.936415 14.936314 -7.1450796 -4.45753 -0.68910974 4.5407662 3.9500694 -8.485405 2.1128087 15.114919 -1.9806734 3.79534 2.820846 10.080837 8.292299 -11.181366 -3.548199 -3.1696446 -4.4858212 -1.1242342 -2.393897 7.364011 21.36326 -19.100283 -6.158977 -12.155566 -1.3163905 16.008955 -0.27804923 -2.0075176 -0.48248813 14.323694 12.920336 19.93871 -3.238327 -25.89798 -1.5324183 10.877897 -22.43649 28.64175 17.291725 -1.9729307 19.215652 13.518945 0.46505708 -18.002808 18.02949 24.635107 2.3454938 7.5137773 -1.3857291 28.726921 14.111305 -0.71205175 -6.5995545 3.9245958 18.392323 27.830517 -23.33392 -3.416755 25.650824 -20.50047 3.1709743 14.430099 1.8583585 -23.849043 0.49308187 -4.057526 4.468472 19.633541 20.195034 21.963472 -9.91795 -15.219997 3.5128777 -19.856194 -11.8897705 8.599018 -14.0293865 27.825485 10.917566 -19.430662 -0.49210602 6.17193 12.755889 11.175494 -7.0933127 1.4316883 -7.8324685 24.468357 12.038016 1.1389537 -8.396603 3.3004575 -0.9630094 -8.540227 -1.675716 11.648675 0.2367034 -3.8293254 -1.9036472 4.280623 1.1195486 16.06603 14.574887 2.20862 -3.554998 -9.217114 4.699486 3.4758918 -2.8384948 -3.7731192 -3.3569179 -10.655391 -10.368765 11.888178 18.762691 2.264537 3.6168852 3.436231 -1.2237146 14.65659 14.75306 3.3914692 2.0909615 -1.1839163 4.1909065 -0.044396646 10.394303 -6.510586 5.9778295 13.567914 0.35952592 -2.3021483 -8.02501 -9.253856 8.354805 -18.033857 -11.641907 -3.1993146 1.307091 -0.44912028 -1.5765871 -1.5873619 13.668453 -6.7153816 -6.8123493 3.5323267 1.4930887 18.923893 -5.5217004 -1.7080457 -4.5829954 8.830321 0.48199332 -1.8197773 -7.7476277 14.413085 -2.3809278 2.5775003 -5.1713214 -3.9759161 -1.1139047 15.3191185 8.2157545 5.22761 0.94541425 -3.5169878 8.185126 6.0298624 -19.598713 -3.7018032 -3.7348554 0.26858857 -8.961665 -1.7063216 -3.3447895 6.682752 -2.934903 5.549534 4.254986 11.162916 -7.8212185 0.122348905 7.3936043 15.560244 0.87264854 24.227276 4.678147 0.56664914 -13.727079 -1.2262394 3.3097773 2.1998434 -7.2069917 -9.06577 0.027106851 15.234632 -9.420402 -0.76278 -7.5697055 8.468669 -5.34008 19.626682 0.9442486 15.909971 -7.9955297 2.7192755 -18.232409 -4.0793343 8.932682 8.396132 7.641193	2-hydroxyglutaryl-CoA(5-) is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of 2-hydroxyglutaryl-CoA. Major structure at pH 7.3 (Marvin 6.2.0) It is a conjugate base of a 2-hydroxyglutaryl-CoA.
7058076	2.4760594 2.3979838 1.7990344 -6.495587 -0.2800622 -5.00565 -1.4101298 5.565948 -3.7391052 2.8464277 3.49278 -5.831484 0.3670662 -3.9372587 -2.9640167 -5.27173 -1.6239107 3.6107914 -5.6189837 -0.44703048 -5.820268 -4.090453 -1.8204358 -10.852161 -1.4088621 7.214654 1.8204125 6.223325 -4.096654 -5.23715 -1.724071 -6.171171 0.6695819 5.4155354 4.430582 3.9384036 -3.4713354 11.721844 -1.545482 8.8127165 -3.2181182 -7.16321 0.8050225 -0.89351827 -8.239871 0.81844485 -2.331328 1.948569 -2.028979 3.99133 6.657346 2.4815998 5.391635 6.2001643 4.466698 -4.5882607 2.2737477 -2.518616 0.112434775 -1.4556788 -0.50546384 -7.519346 -0.13836569 7.8403134 3.9397974 0.26977393 0.15528348 -1.0780413 3.546467 -2.4655957 1.1739063 0.092563376 -4.151717 2.8338504 -3.6883552 -1.0418384 -1.0495749 2.3546066 0.112892635 1.1533738 -5.0500746 -4.6369243 -0.69817245 3.9488826 2.0376914 -0.23539743 1.0377387 4.788462 5.9728746 -3.176261 0.7768116 6.6612015 3.239351 0.0678254 -0.7514888 -0.6147557 1.6493224 -0.6869831 2.7596352 4.9676447 4.461483 2.4872913 -4.242498 -1.8546841 -8.356725 3.6726317 1.0986437 -0.5068288 3.5527184 6.50751 -3.4790401 4.7676187 -6.504862 -0.42522305 1.5231094 -0.71401864 1.2942812 1.2014608 4.209764 7.1677003 9.83707 1.3959408 -5.991942 -1.4191062 1.589645 -10.092854 4.888441 7.878398 1.668694 3.5340612 8.860109 -6.24237 -3.02855 2.297483 4.688442 -1.025505 4.3014827 1.2279636 12.100943 -1.2287369 -4.6400285 1.0527833 0.51450765 5.7573776 8.942064 -11.6905 -3.4555633 8.274641 -4.9366903 1.5138843 2.5642595 0.1866283 -6.0659676 0.47934827 -3.793869 2.7351654 6.099087 7.4173107 10.646769 0.16896689 -9.708596 2.6263697 -3.9309497 -6.5991297 5.4308596 -1.9797717 4.1308603 7.300495 -4.329982 6.2112103 2.5436199 5.359577 -0.584625 0.96665776 -1.0477751 -1.3501277 9.837143 4.1287007 -7.739133 -10.63835 3.5402207 0.77524245 -4.0259347 1.9332858 5.287295 2.7240982 -3.134378 1.747857 3.672604 8.238308 4.229837 10.629824 -2.595182 -0.1415423 -3.9138236 1.4656087 1.2179344 6.247827 3.6632936 -0.4284305 -7.992237 -0.97196174 3.3824985 4.8889165 0.3074753 -6.8491497 1.7409635 1.5367547 0.9358191 1.5583969 -3.5902715 -0.7747302 3.3409846 -7.1849236 2.3836718 -2.6703918 -7.7220263 -3.04641 6.513434 -1.4251802 -1.8734002 4.240541 -5.1932697 4.430175 -14.340197 0.8066908 -1.7985743 0.8778747 -6.5522285 5.013685 -0.9919533 1.5149149 -5.9456916 -3.6552272 1.3783402 0.70443434 9.747074 -0.56578517 -2.122222 1.9895148 1.1155412 -2.4865413 0.8859368 -2.4596162 3.3338764 0.85801995 2.3692238 -0.13357848 -3.4308279 4.655871 6.3786535 -0.5577847 -2.1018584 2.1047578 0.26085022 -1.485276 5.89449 -6.1236873 -4.82647 -4.933803 2.2668126 -5.757748 1.0115798 -3.0163684 3.081895 0.8114017 -0.28892887 -5.517088 6.2754874 -3.3675046 -5.4880595 -1.15282 5.1132126 4.7656093 0.66766846 7.5808287 -1.4543833 -3.5460932 2.3245664 -3.9194715 -5.0218077 -0.9307543 -2.5874162 -4.3225985 6.8620267 2.23091 1.6670715 -0.5585319 4.9300966 3.2222126 9.850365 2.6094894 4.427527 -0.07464491 1.786894 -6.0607805 4.1685743 -0.3324687 6.0118084 4.5097265	Hexadecanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexadecanedioic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a hexadecanedioic acid.
86289900	0.6691858 8.154152 -0.81059813 -5.278938 1.8457791 -12.970025 -4.6184897 5.7750044 -0.74223006 3.5831203 3.3637025 -7.637276 -1.4756985 4.695172 2.7140486 -2.0090606 3.5615692 2.5787911 -18.126047 7.509751 -7.967186 -9.704243 -2.5399349 -12.642476 -5.6126885 2.4968588 0.43467367 12.084524 -4.8307505 -7.5203586 -0.81447124 -4.223096 0.9919933 7.352851 10.084769 6.4876904 -2.3764946 14.725166 -3.272102 5.178054 -6.708731 -0.36874604 0.9221283 -2.5542574 -8.091261 -3.3175397 1.6982572 2.2381961 -0.11884215 11.898302 9.283015 0.45366997 7.4750314 3.7349916 5.8794603 -5.952342 -1.857293 -0.9484252 -3.184189 -1.7660253 -1.1626952 -7.8985243 1.3019367 11.702903 -0.6252312 1.849462 -0.096347556 0.6467166 2.6364617 -2.490674 -0.5653199 4.1673613 -7.753376 6.438263 -2.3196027 -1.3775281 -10.257819 10.176763 3.8910291 9.409057 -8.2691965 -4.969611 1.5966831 6.2627244 1.0349926 -4.8086066 5.1742396 0.7116505 13.582983 -5.259222 -0.96722686 1.7564744 2.106874 1.7900763 -0.36290812 -0.87812173 1.823285 -2.333977 -1.9132843 0.65272874 3.5901752 0.0045622326 -9.758264 -5.1602364 1.8903897 4.4879923 -0.50193095 -4.9568458 0.84970945 9.648665 -5.541927 -0.22789074 -6.395761 -0.81339943 9.940678 -6.432784 1.8864634 5.822979 7.3521442 10.5548935 9.256541 2.3445606 -12.247653 -2.8089976 8.086531 -18.321987 13.003519 10.999389 -3.9401438 6.431721 11.723822 -3.8205042 -12.495733 9.639485 13.957772 1.5456535 1.737483 -3.139079 12.853278 8.725976 -8.400994 -0.17797996 -1.100259 6.950182 18.59775 -13.920551 -5.688199 12.248445 -11.969959 4.4512053 9.168797 0.24028805 -14.254684 2.9522011 -3.8313818 4.2274904 12.850186 8.982436 15.184738 -6.982846 -13.300167 1.8563483 -7.510773 -6.697816 6.82864 -3.8798244 17.680786 10.267168 -8.909976 2.2285182 3.4660194 8.179783 4.612554 -0.6123535 -0.09714249 -2.4043758 13.742392 8.208507 -10.42564 -10.090427 4.952705 -0.74406266 -9.725287 0.45650113 8.134053 1.0469905 -7.171138 0.47229227 3.770028 5.6592355 10.3457775 9.021449 -1.3445678 -0.7306558 -3.419862 2.8173804 5.133661 4.037002 2.6274512 0.95075977 -4.8922997 -6.698462 6.008015 8.300509 3.347684 -3.5945747 1.7720959 -0.55245966 4.278963 6.492896 -1.0548236 2.5043848 0.28707048 -7.6335096 3.0324657 2.6938415 -6.6277 -0.71295434 4.7870913 -6.095585 -1.4679484 0.0038620532 -6.1257505 3.8036604 -17.807644 -1.6796726 -4.7408047 1.4894695 -0.34943253 3.6862307 2.1155086 6.427801 -0.9401366 -3.4069428 -1.3485687 0.74736506 10.58238 0.5956501 -6.5900807 -2.3724098 -0.10078345 -5.015667 -0.85589576 -1.4194657 5.5209107 -1.1752639 2.6091375 -2.472276 -5.870615 3.6345286 8.083956 4.2043405 -1.2931439 1.9953611 -2.5396018 1.4064987 7.013024 -13.480118 -3.1727161 -3.3653488 -2.4367802 -6.16997 -3.8255947 -2.9276822 -0.52231675 -2.0246623 1.6498461 -3.2058663 7.7123494 -1.3528278 -1.112446 -2.8277218 2.3865345 6.8014917 11.881995 5.7870464 -0.82720786 -4.2428393 3.2678804 -3.0673254 -7.314916 -7.3478913 -3.2675943 2.7456775 7.7883053 -5.207942 1.3714656 -2.655172 9.452867 0.8058139 6.8165817 -0.6924068 13.752158 -3.4185216 3.1635523 -12.195372 3.1127596 -1.8171483 5.563851 8.17684	Ibho#22 is an omega-hydroxy fatty acid ascaroside that is bhos#22 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#22 and a (3R)-3,13-dihydroxytridecanoic acid.
79043	1.8755298 0.8307609 -0.82827973 -0.95402646 -1.9161551 -0.9306499 -1.5446253 -0.1954312 1.4312807 2.9191966 1.9725026 -1.7311293 -1.2929989 4.775753 0.77495134 0.5181784 5.506123 -0.77675366 -4.5256515 1.941916 -2.1889408 -4.452077 -3.1097558 0.32572708 -3.8350646 0.7186578 -0.025281727 6.32882 0.30922502 -2.78516 1.4555734 1.55716 -1.1453841 2.3961606 5.141568 -0.7689363 -0.6854582 1.8024143 -3.0724437 -1.501292 -2.6371937 1.4880109 4.75781 -1.2456802 -0.5298491 -1.1996906 1.0655631 -0.61467594 0.6308145 2.6519673 2.118779 -2.8237789 2.9171803 -1.8196421 1.2638676 3.36675 -0.5187555 2.671004 -1.4320443 0.19901149 2.5991971 -1.9997416 -0.8003371 4.9251633 -1.8894012 -1.2757019 1.5262353 2.6136346 1.48702 -2.2303095 -3.2245703 1.4193 -3.9480214 -0.06573525 1.6415676 -2.640993 -1.0648844 2.7856724 1.4196279 1.8178735 -2.2957706 0.0047445744 -0.23025563 3.3278759 0.9570998 -3.4356987 2.1957564 -2.4017825 4.091384 -2.1463916 1.6736405 -0.40446174 -0.9007485 0.3375102 -1.1972935 2.2394168 -0.32628122 0.92716044 -0.78042936 -1.9311974 1.5862648 -4.550459 -2.8770761 0.6495262 3.3045883 2.55182 -3.2886627 -3.575232 -3.0711656 4.0949435 -4.013441 1.2940274 2.7268252 -0.40653402 2.9081976 -3.1963065 0.64649576 -0.15211308 2.3559606 2.6487937 1.0715573 1.4089918 -0.9115482 -0.54588693 2.9839983 -5.5171504 4.8154464 0.9638422 -2.1951942 3.6573226 1.3444357 0.46776834 -4.0853715 1.8596592 3.4450946 1.1573613 2.507423 1.9373056 3.204857 3.6662672 -2.6427827 0.44680768 -0.1560272 1.0809793 0.25858846 -1.541528 -2.9184616 3.2558255 -3.0944786 -0.11631136 -1.6953106 -0.72188646 -2.432026 0.54622763 1.60782 -1.5593383 2.6237295 1.5423124 2.7628522 -2.2476087 -3.0261602 0.67569184 -2.7183697 -1.4879075 -5.5279317 -0.5957 4.236886 2.0870764 -2.9900208 -1.4610853 0.53046125 2.634334 0.00928545 1.004293 -1.6927764 -2.0608046 -0.8639858 3.3048608 -0.50549626 0.92204225 -1.3704094 2.3265474 -2.3598247 -0.0561335 1.3459198 -0.5627996 -1.3994601 0.022591159 1.7016343 0.8861651 2.6160026 2.74823 1.5539705 -2.4527864 2.498743 0.0060773343 1.4269819 -0.22490095 1.3009729 2.407239 2.1482122 1.176957 2.2905571 3.2242823 1.4600068 2.195207 1.0348752 0.19863924 0.38649914 2.1879377 0.03923118 -0.42699006 -2.490099 -2.962706 0.32590425 1.5334555 1.4986768 -1.0466311 -1.3648708 0.32591683 2.1977558 -2.9076009 -1.5196233 -0.2939507 0.85717666 -2.5228472 -2.2282386 0.23074989 0.098291054 2.6314812 -0.38603774 -0.34854794 1.486122 -0.47786325 0.08884527 1.3306274 1.7594235 0.36974472 -0.9323411 -3.3224905 -1.9757144 -0.1681098 -1.3790512 1.1254174 -2.2837634 -0.36782402 -0.5779971 2.5483358 -0.65150917 -2.788031 0.86778665 0.36375338 -0.9457612 1.631748 0.16258399 3.2392492 2.7403176 -1.8991699 0.5121673 1.0707372 -3.1838083 1.4754261 -2.484025 -0.3360154 -2.286259 -1.8367673 0.006856665 -1.0832556 2.4128456 -0.49128163 -0.6401524 -1.5871168 -1.6994313 1.273793 2.9047637 -1.6139971 -1.0740114 -0.5615627 -1.2083949 -2.4494421 -3.6778522 -1.6858171 1.1275307 0.85183483 -1.0876484 -2.9846327 -5.23309 -0.9133502 4.295817 1.9287381 0.31407154 -1.6254673 5.247003 -0.09764178 -2.0688207 -4.2766085 0.6835629 -1.0754614 0.012512475 1.6099364	Carane is a carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.
10258116	8.735657 10.024449 -3.4514728 1.8009739 -6.8636465 -4.0818877 -12.420929 -1.5483805 -4.819398 19.013805 11.791884 -5.9535875 -0.58703065 19.425558 -2.557775 1.2057619 24.817339 -3.6889477 -17.681988 9.409467 -16.789305 -4.706272 -3.4959598 -11.351285 -16.606096 1.8816975 5.4192023 22.413803 2.165604 -4.9566793 -4.9652224 6.8975854 2.3787303 15.162432 13.872827 -0.7122024 11.646939 4.345186 -6.432741 -0.15877348 -7.8140936 -5.5006976 11.561528 -3.2785687 -11.103379 -5.407017 7.6669407 -5.709956 -2.453198 1.4090292 11.292269 4.713966 11.450376 -1.0891025 1.3629274 12.930372 2.6336887 -0.4877207 -1.7491238 -5.376469 11.563071 -9.497213 -1.7549243 14.361734 1.2631838 -0.3160516 6.3439174 3.1502917 7.562058 -3.8668733 -3.921191 8.258397 -6.4733744 2.3810945 0.30584598 -6.114496 -2.4726505 14.12231 12.982485 -0.20231284 2.4916506 -0.94856524 -0.19270799 12.591987 5.933037 -10.640518 7.3380704 -2.5675902 23.553331 -5.513217 -2.6842577 -11.752702 1.3554896 1.849026 -4.9503694 6.02501 4.685217 -0.6449475 -4.0675907 6.466802 9.51549 -5.2083297 -3.9789088 0.41610676 -0.83214146 11.259896 -7.7659245 7.5429654 -0.43520984 14.620476 -14.1563835 3.6297808 0.906088 -8.829457 -2.4974973 -8.770304 -12.359703 0.042057656 9.423346 10.527399 9.394142 -2.8745694 -6.863849 -5.7724075 2.4393697 -15.29027 16.963066 11.469185 -3.9416645 16.500889 8.337107 -8.013849 -19.161104 6.3990917 15.385451 4.1525445 5.9763017 1.8007144 9.599676 6.1712036 -8.887278 4.2573547 11.621902 16.406034 11.963142 -17.015015 -14.753757 14.97095 -11.011916 3.0349946 -4.4438615 -12.474265 -9.203751 13.842516 1.7160652 -6.1636243 5.382922 14.0354185 8.431303 -3.3755488 -3.9086723 4.8003874 -8.170561 -4.482914 -15.801337 -2.6045234 18.732021 4.3679886 -4.619734 -4.754618 -4.713627 7.993862 7.880715 1.0292013 7.388299 -10.48225 11.002994 8.330896 -5.2733793 7.8577576 9.405389 5.0636215 -6.0741086 -3.8980012 11.499946 0.5477529 -10.293964 -0.09150993 8.282107 6.992895 18.74948 13.338 5.178162 -14.132013 4.259312 7.492928 8.925564 -3.9304073 2.416069 12.146514 7.741127 1.586783 7.8132353 6.2688994 1.7878473 3.8225424 -4.10782 -10.035861 6.8739896 3.7356992 0.98978555 5.669695 -1.263362 -1.1769576 9.928355 7.1797647 -3.5601857 -0.50365216 -3.0283635 1.1280783 10.309931 -7.8830976 -5.323751 -4.7154756 -10.763847 -9.827683 -7.510143 -0.088834465 2.6927414 6.809135 6.0796027 11.503065 9.700992 -1.4795027 1.8637673 6.082619 2.967985 4.635488 -0.7081857 -13.944769 -4.3082647 -5.1783147 -5.433482 6.1003156 -4.258856 5.1041274 5.855382 4.521255 -11.5991 -3.4408164 6.05853 13.682758 9.512101 6.177378 -5.967741 7.161488 8.821619 -13.248896 -2.20915 -1.340029 -8.730812 5.8913407 -8.013601 -4.613289 -9.560854 -7.8320246 9.028515 -4.031615 9.588094 0.804112 -1.7340772 -2.58495 2.924158 11.370425 17.570698 -2.7185376 -4.0011535 3.0825903 -2.5799565 -11.840969 -22.03594 -1.0358105 -14.964957 1.2392676 5.146017 -6.5581603 -16.661762 -12.431678 9.419853 12.793308 8.185325 4.582007 19.339397 -0.14903672 1.6816897 -20.24206 4.1598206 11.045551 5.9752436 8.064343	Gemini-0097 is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.
15052676	5.1629367 12.1434355 2.9850144 -10.993322 3.436165 -12.350761 -4.09277 11.160773 -6.398709 5.101046 11.37678 -13.92645 2.506294 -5.545637 -3.8981676 -7.0261583 -1.2572666 8.896717 -19.018322 2.112102 -10.959192 -7.4545965 -0.89867646 -19.859177 -6.3037925 10.4422 -0.28288376 13.184979 -10.991857 -11.327421 1.3248092 -7.5509434 -1.7168728 10.882343 12.435504 9.434737 -7.4593596 22.96213 -1.9550924 11.160989 -6.4522996 -10.200954 -3.1976695 -7.8251944 -18.83222 -0.11519176 -3.0155272 6.1438 -2.2317455 10.458276 14.548432 6.0186434 8.157081 9.867987 10.651843 -11.147588 2.6587336 -2.959996 -2.321058 -6.6936116 -3.4788153 -18.336624 5.447201 22.777967 5.6543694 2.9211967 1.638723 -2.293782 8.683692 0.13482156 0.08191797 0.7527013 -11.673094 10.043023 -4.603056 0.82587063 -5.7912807 10.686698 2.249035 5.9752245 -11.771756 -4.530841 -0.41222328 10.914424 3.8119583 -1.4635015 7.545804 8.73378 20.577154 -10.340255 3.0135047 8.81023 8.780419 -0.18540293 -0.9673269 -0.19427812 7.4824343 -3.173354 9.912583 10.655134 11.4107065 8.562339 -9.057325 -2.5132399 -15.796314 5.052722 3.6844082 -0.021306679 4.0099053 15.958386 -7.3718133 5.2778687 -14.42734 -1.6419362 3.6301064 0.4733172 -2.9979694 5.600911 11.103039 13.487969 18.069351 5.191659 -15.722198 -2.2076294 7.5659113 -24.039791 16.175764 19.880566 3.0424767 11.766264 19.471659 -8.363227 -9.191093 10.417445 16.11743 -2.9834151 7.1171637 6.263578 25.016317 1.6361839 -9.988764 0.7144834 -1.2778364 8.472982 22.357925 -26.382858 -7.919476 21.250978 -14.776091 4.094017 8.200469 1.301828 -13.887299 3.9505017 -8.443699 8.235709 14.047735 20.471289 25.745726 -3.3436341 -18.91191 2.6134644 -12.388193 -12.4414425 11.932061 -2.2215812 16.502728 15.179765 -10.918082 11.177205 9.071927 15.671732 -0.44813812 1.0355896 -5.1200695 -2.6981575 27.455597 10.012056 -18.506905 -21.471828 2.9768252 0.817046 -10.1176605 2.5637434 13.433304 8.725935 -2.3557618 0.9533571 9.309812 12.80075 5.890485 22.912056 -1.1664168 -3.039205 -2.0135481 2.037763 3.6775057 10.994527 5.4286513 1.236072 -15.83809 -2.9597878 7.0880947 8.522152 4.115161 -9.373059 2.786973 1.1932192 1.8106446 5.41204 -6.251447 -2.2015798 7.060046 -12.798277 0.09768142 0.9961728 -11.885228 -1.5938447 19.382544 -4.1770678 -7.405357 8.982711 -10.626163 9.968903 -31.09748 2.3271122 -10.352852 2.2653751 -11.494803 11.243435 2.306658 7.4357247 -11.156519 -10.02479 1.8962133 2.1608286 21.393677 -0.3403693 -8.417812 0.1758511 0.20853621 -3.1210008 5.679459 -5.014546 6.8517013 1.9148246 2.8948414 -4.7916055 -5.348931 11.262067 10.722808 -0.6343508 -2.4578283 1.2254986 1.9761962 -2.513901 9.798949 -15.953451 -9.163665 -5.0812316 3.1955156 -10.697511 0.25953844 -8.040072 12.26046 -1.8659941 2.05742 -9.020128 12.621665 -7.6979403 -8.465027 -4.052876 5.699264 2.4044297 6.530597 19.68543 -7.8495755 -11.819113 10.773975 -5.2507486 -6.726508 -4.247659 -6.2683015 -3.2644274 15.719189 3.7572498 4.6544523 -4.084949 10.699052 5.8696275 17.05395 1.1422127 12.445527 -3.1659908 6.7322226 -13.694122 5.810782 -0.19838129 8.3564625 10.713594	1,2-dimyristoyl phosphatidyl-L-serine is a phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is a phosphatidyl-L-serine and a tetradecanoate ester.
441705	4.150635 11.016205 1.3293507 -6.050278 -7.871025 -16.200851 -8.947692 -5.2418785 7.0788126 7.498173 11.378939 -6.57195 -2.1153686 15.865443 5.731752 -0.153249 17.646992 -3.5637908 -21.992306 13.373324 -2.590444 -13.284982 -9.277466 -2.581633 -12.824159 -2.785239 -0.9018806 18.978573 -0.6451146 -10.4872675 3.2430022 -4.2273054 -2.0135522 12.545917 15.053292 -1.7920979 -2.35444 13.892082 -3.0697892 -2.6973283 -10.034361 12.894843 8.56793 -9.869166 -1.2273203 -10.213475 1.8677511 -2.0541267 -2.1708894 9.561862 13.805359 -11.275491 6.796258 1.090475 7.543659 7.3781667 -8.654653 5.630456 -10.051922 -2.8751676 9.159865 -10.130943 -4.721511 25.026567 -5.1680536 -3.9149714 3.9294066 3.5399077 4.175145 -1.9808807 -10.633038 4.1776776 -12.953723 5.0131783 3.7943604 -2.5531924 -14.47646 17.386229 4.1381493 15.518582 -6.0694804 -3.865272 -2.5191581 11.37112 -1.8223733 -11.2390175 6.028249 -4.1303883 21.82963 -4.6787415 0.7994298 0.02086021 -2.3287747 4.2667813 -4.6380434 6.197052 5.888936 3.9621294 -3.514707 -5.7272787 4.8347354 -9.2726345 -13.520173 -0.542683 9.920625 7.643074 1.1054909 -19.553791 -6.693224 14.145186 -5.8120613 2.1596975 0.287338 -2.8866577 20.604635 -7.747613 1.709835 5.234933 8.856983 6.635737 3.236899 2.7121346 -9.030814 -0.36130178 13.702692 -24.12197 17.325651 7.8067765 -4.4702034 13.5476885 4.312645 3.7860498 -18.466473 16.081232 20.551044 8.273848 4.500166 0.69971526 15.436567 15.331573 -7.354031 1.1318448 -4.6878653 -3.7786114 13.5762825 -14.218881 -10.3128605 11.44484 -8.600958 1.3549149 3.9126108 2.855452 -14.954932 4.9122753 2.1914585 6.43385 11.341311 8.112237 16.414515 -9.510448 -17.899164 -1.0803285 -8.779048 -3.6872172 -3.6102054 -4.5543284 30.68715 12.06536 -22.428082 -1.6507634 10.276738 12.941081 7.595383 5.64957 -3.8343983 -4.0815477 9.100279 15.035342 -8.131142 -0.6820752 -3.827105 3.374805 -14.410145 -1.1322384 4.768613 -3.349894 -9.291548 5.8089514 1.2080615 2.6997273 10.252083 3.2408328 2.9974933 -3.2646465 7.469442 -0.37284493 12.887099 -1.6439807 3.3954484 7.05262 2.4632888 -1.1577744 4.200585 14.533304 9.479413 3.3762174 9.230951 3.6687694 8.280065 13.590001 -0.9704878 -3.4834998 -6.3832026 -10.72729 0.06705396 5.523528 -3.3593438 3.0366106 6.136627 1.6227484 4.8515587 -10.4388075 -4.676229 4.2606697 -7.4408307 -9.4443035 -3.119534 3.151446 6.2082477 4.3968673 9.354835 8.203563 0.47452882 -1.1808138 -1.6924989 6.2523293 2.5245526 0.63458884 -11.482265 -6.7607474 -4.626764 0.74731433 -6.6060514 3.4537551 -2.8799458 -6.7602673 -0.12313911 1.1622539 -5.216064 -7.3744035 1.6532047 2.3596406 -2.1339507 -0.33477962 1.2747042 9.078624 -1.9484448 -8.301292 2.311237 3.6488667 -9.529978 -1.4320719 -5.412855 -0.74050164 -1.6997904 -7.075785 -2.6585858 0.82497966 4.439054 -3.0757632 3.5736845 -7.561841 -0.25017235 11.942049 15.906998 -0.022020027 -1.2694882 -0.15129471 -1.0859721 -0.3599319 -12.001507 -8.058874 -9.390357 8.417404 3.7152662 -8.250079 -2.2247877 -3.658156 7.3268356 1.2696364 6.5356903 -5.155485 25.691687 -1.3779619 -0.69637567 -19.823627 -0.5119066 -4.4869833 7.003752 14.251074	Aconifine is a diterpenoid that is aconitine bearing a 10-hydroxy substituent. It derives from an aconitine. It derives from a hydride of an aconitane.
46931136	5.3478947 10.667656 -4.630569 -26.198336 -11.092395 -9.636645 -9.550514 16.590551 -10.088696 23.793032 22.171656 -15.00151 18.297676 8.976573 10.605825 -23.14202 12.163267 3.7773647 -35.539913 -17.590084 -1.035217 -16.725462 -14.079322 -27.261335 -13.95218 -1.716182 8.033561 47.216198 -16.657888 -19.99982 -6.5627713 -1.8097477 7.4091134 6.7754407 29.484459 14.3974695 -0.43091458 16.28763 -0.1070088 1.0384746 13.997275 -11.1178875 -0.6291041 -22.825592 -25.495594 12.401704 1.7570537 4.6178985 -5.5900297 11.03056 25.000364 -11.700344 26.766968 26.320465 18.418688 -10.975449 -9.4916725 -9.9985895 -6.2249713 -20.382895 16.369 -19.645475 2.7935624 31.960524 -10.169008 11.765479 9.273417 -11.2885685 25.852163 -2.078964 14.858855 13.150035 -34.56567 7.120773 -9.960715 2.9108424 -20.947926 7.2698455 12.698339 -14.443599 -18.111956 -1.4107144 -9.275712 10.837447 4.4440913 0.6322129 7.0715017 -4.5440927 21.05178 -6.7975917 -4.019501 11.61519 28.36362 2.5472388 -3.2736251 -0.37381482 20.21032 -0.038604416 13.518387 -3.6755106 11.682804 0.22884324 -21.967258 -13.080368 -17.239777 12.426756 -2.1999602 -7.098385 19.444626 16.052982 -13.486771 6.8641386 -32.744667 -4.090724 -6.2698526 -9.184806 -14.165347 7.485471 18.29954 34.631744 30.375925 3.6540112 20.61227 12.945876 5.921807 -47.126347 27.541668 28.986074 -3.8477428 27.555904 18.71047 -7.0352173 -27.609236 17.752033 27.639996 -6.6806726 0.7157813 9.727349 54.38419 26.076275 -19.754065 0.5879141 -4.764231 21.786806 19.012764 -68.62545 -6.3961825 13.63145 -41.449642 6.22799 -15.141322 -0.050320804 -46.062172 16.873283 12.613409 -4.86219 18.540018 37.937817 47.762836 -17.928501 -42.4978 13.452408 -9.873388 -27.531923 10.311151 -4.7965508 4.8582525 29.920288 -24.095833 8.310857 14.2080765 31.848095 -3.6757057 10.228781 -18.522068 -11.399922 36.76546 26.123014 -13.062587 -19.025146 -0.24364792 2.5501554 -22.763739 -3.8426554 24.446661 8.91454 -13.183139 2.0156648 2.1949124 7.6281195 1.3390186 41.35162 12.94575 -11.231721 0.9030581 4.3014355 21.971062 1.9717358 4.241061 13.633948 -7.3850627 0.5266398 16.313091 17.846634 -2.215171 -6.4188066 7.8280306 -10.282197 11.282596 4.5575824 -20.081863 10.217005 0.94794565 -27.639526 11.092733 -9.059324 8.994403 -2.9266307 28.20455 -5.1697674 -2.2490978 27.450586 -22.156357 14.0119705 -38.399384 16.09854 -10.9179325 7.103041 -2.4570553 8.104615 2.9050572 8.85277 -13.346342 -18.712618 11.222336 3.6853745 14.782598 -18.892487 -12.677046 -24.171877 -3.3961997 11.997487 1.0285296 -13.692206 -3.6845 11.45325 -0.3909361 0.8529989 -9.369529 26.105858 10.042135 -3.3397558 2.8852663 3.52329 5.827594 -8.251409 16.32167 -19.727404 -9.991559 -9.226338 -3.95463 -31.047735 -12.090793 -0.61600566 4.5411835 19.731804 10.970377 9.542822 14.50174 -9.231941 -15.021558 -5.866045 16.058952 7.711069 2.99539 23.964247 -0.9979498 -0.8138318 13.389647 0.8939647 -28.270206 26.586195 -22.082737 -7.0581875 20.600248 -5.1255274 -3.324471 -7.631734 30.478989 22.815287 27.223282 12.681599 15.597464 6.959738 0.23984261 -17.398037 4.712401 15.75132 9.288812 8.039587	Ditrans,polycis-tridecaprenyl diphosphate(3-) is an organophosphate oxoanion that is the trianion of ditrans,polycis-tridecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ditrans,polycis-tridecaprenyl diphosphate.
52921569	7.448926 5.909236 -1.7531669 -4.2860904 -5.2262254 -6.65023 -5.191833 1.0052001 1.9438047 8.848381 6.7341433 -5.6365857 -1.0824882 6.574561 0.24829292 -0.63220876 12.378634 -2.2075522 -9.506148 7.084184 -5.9984994 -8.68134 -9.104431 -2.6263108 -9.841802 1.5953519 2.6041393 16.709877 -2.0247262 -7.234927 0.43620396 2.2263832 -1.305037 7.468418 11.280828 -0.15903288 -1.5598598 7.3113065 -2.6391876 2.62434 -6.794304 4.6464376 11.359678 -0.41284463 -3.320776 -2.3826993 2.7322738 -1.0663596 -3.3114138 6.8831954 6.9416943 -4.8371882 5.688445 0.19084062 4.390869 6.5500417 0.18125747 6.0335937 -2.4652221 0.25978526 6.7427573 -7.475512 -1.9920298 12.82732 -6.5401416 -0.7831785 3.086748 3.0686612 6.125708 -3.0602353 -4.526403 4.6531367 -6.6556907 0.5492999 3.513954 -7.0269384 -5.3532457 9.052858 4.1946616 5.0282073 -5.8466163 -3.9553 -1.5042877 8.935695 3.5706093 -8.689615 4.0398784 -2.644602 12.66814 -5.8184295 4.6036806 -0.4142869 -2.9056005 5.850234 -3.4140818 4.2686157 0.017818749 -1.4138118 -3.3421993 -3.2902527 1.6839473 -9.647902 -10.218681 -0.89062226 3.601538 5.0331125 -9.743353 -10.898964 -6.5236526 10.488534 -8.497543 3.2204187 4.8153768 0.46184257 6.1821465 -6.341156 0.27838594 1.6510968 5.4962807 8.250709 2.912382 3.0874863 -3.6693058 -4.320155 7.4841237 -12.397098 12.169878 5.309261 -4.3131385 9.149702 5.25693 1.6477547 -11.293188 4.753585 8.873823 2.4533587 6.2946253 4.576352 12.068427 8.089287 -6.1972914 0.5420537 0.18357019 6.24806 2.4846346 -8.544787 -6.5547857 8.003847 -6.149678 1.6924226 -3.565736 -0.36871377 -6.931113 1.3168834 5.9499636 -1.3249073 7.9751167 6.707836 10.390888 -4.009779 -13.542329 1.6573784 -8.005259 -5.053729 -11.982383 -4.6269255 11.698341 4.544521 -7.7887444 -1.2043194 -0.04484675 4.063737 2.1490886 2.9241724 -3.4236915 -2.6803343 3.1361043 11.549491 -3.5220711 1.0512313 -0.9603324 5.649554 -8.693753 1.9290388 6.5824447 0.70728934 -2.9377701 -1.2579714 2.9009957 4.2362795 9.864145 9.089071 6.0879107 -7.0993857 2.107702 2.2314897 7.911832 2.2089167 2.9852307 4.147622 0.9564874 1.7223073 6.446099 8.8855715 4.7068014 5.3732142 4.0807114 2.0929494 2.1315608 8.804238 -0.1116436 -2.0294006 -5.065339 -7.659928 4.3177247 3.0934634 -0.9534745 -7.525882 0.8523857 1.9066734 4.9794955 -2.1361973 -6.820588 2.515928 -1.0318954 -5.4304137 -4.3719597 3.3509998 -2.0495913 7.7588778 -0.47505116 -1.6261218 2.44258 -2.4260836 2.2206075 6.4212174 6.044257 0.97553056 -2.3726301 -7.63 -4.9626565 -0.94986266 -3.4783254 1.9895169 -5.984776 -3.5239277 -0.58298355 5.789486 -4.123148 -4.794635 4.7281923 0.5073939 -3.1943607 1.7594635 -0.115268484 8.00804 7.265968 -5.8995414 0.9300852 0.6864399 -5.4161873 -0.6373765 -4.2928243 -1.8562541 -5.851145 -3.6014018 0.16668472 -3.6064355 6.916179 -2.593366 -4.4119635 -1.0028721 -0.89987344 7.335795 8.764146 -0.8902754 -4.30919 -5.3271384 -2.9822311 -7.4408154 -11.026849 -3.304098 1.7846687 -0.4367106 -0.19474056 -8.515047 -10.514502 -3.511449 11.059915 3.5096142 5.584748 -3.2841463 13.723005 0.08533852 -3.0285354 -12.919337 2.1957004 -3.6065931 3.6409254 6.8659406	3beta-hydroxy-5beta-pregnan-20-one hemisuccinate is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one. It is a 20-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
52921620	-0.024843242 21.5809 3.2107735 -41.382206 -9.686926 -41.151257 -5.2921066 21.529486 -4.505707 25.678432 29.46419 -26.971975 11.12461 0.78806347 8.754056 -32.01344 10.5384245 -7.192414 -60.75486 2.2842715 -22.746391 -39.12113 -28.137043 -42.496964 -24.836935 4.813138 22.017073 54.927464 -20.456398 -36.46824 -1.398274 -15.009621 6.752961 27.613174 46.66352 22.270405 -5.661826 33.090706 2.0126057 18.613686 -0.25152075 -8.183005 -7.2300067 -22.317635 -43.102528 7.044957 1.6585339 15.260783 -10.884082 39.599327 42.489532 -8.50991 35.115578 33.164284 41.83373 -14.194922 -0.39982077 3.679326 -10.716635 -23.932325 17.911871 -28.452642 17.849834 39.241924 -25.50775 19.64655 23.971298 -2.2971194 25.260998 -6.3517685 13.318419 26.187582 -57.368546 10.107461 -19.587204 -3.086997 -45.437294 11.595063 12.568896 4.3912067 -42.45828 -16.769411 -21.324448 22.627691 19.38108 -10.987655 12.787131 9.894318 36.86108 -6.7512393 -8.220028 13.839175 21.610422 19.397896 -9.2499075 -1.1688658 28.99205 0.2330795 5.2883744 -1.440537 25.061161 5.172445 -37.822052 -18.423141 -10.304524 5.714793 -10.503879 -9.673482 14.877501 33.942627 -31.712389 0.8349869 -39.457447 1.4701221 11.662301 -18.91692 -11.684764 21.42264 26.99455 47.11297 42.189365 3.8728673 1.1264042 5.7222304 20.144356 -73.44203 60.430702 51.060963 -13.94656 38.847645 36.69509 -0.8958176 -49.368107 46.514435 50.613907 -7.0906425 -0.89587754 3.610754 86.12794 34.21048 -25.083406 -8.195473 1.3019538 35.360584 51.5746 -87.03899 -11.928969 38.17248 -58.425564 4.500313 -2.5456204 3.6176186 -56.36239 24.029396 10.608445 -2.7302375 43.808807 48.379444 73.059265 -26.704039 -72.019806 11.181056 -25.348377 -37.198677 19.55727 -19.668344 45.434875 41.890686 -45.414444 9.891562 15.215562 49.04283 7.0800724 10.491412 -19.771957 -20.399462 65.825455 53.66095 -33.853184 -44.431347 3.8173516 2.5096807 -34.415325 7.8320694 31.429737 10.616574 -15.732477 0.31029972 12.130473 18.488348 21.483606 54.213272 16.562613 -12.340181 -4.194684 8.805722 27.248295 9.676825 9.858871 12.727767 -18.193825 -8.489814 23.54981 40.536385 -1.1989545 -11.0225315 16.673628 0.049270153 15.976549 19.033258 -14.304833 1.7982551 -4.744653 -30.335272 7.350621 8.243193 -9.837213 -3.4767735 36.222164 -5.0579348 -1.6832939 32.64859 -30.773464 25.592117 -53.199688 8.760143 -22.581697 15.967545 -12.832765 23.704239 1.752173 14.381025 -28.397238 -23.583635 16.369564 9.469336 31.6717 -17.80336 -26.484118 -21.03167 5.2210193 15.980747 1.5393972 -20.915043 9.380653 4.668742 -0.71965325 -6.878258 -20.58282 25.927853 26.988243 5.4614844 -1.1968457 14.230493 2.6303334 0.1698164 27.690773 -34.83555 -6.8425426 -5.6626067 -3.64029 -42.653633 -11.268825 -4.0112433 11.883221 16.189112 19.35588 24.158497 35.78465 -19.52321 -15.361587 -5.7219124 23.115479 15.565365 28.885744 27.667643 -4.383202 -5.4520955 13.567377 5.9934053 -33.882168 23.89426 -18.689413 0.6430992 39.982895 -10.443356 -6.9863048 -6.7332606 42.308716 16.34865 50.62763 1.0473478 38.579437 -5.411753 0.41852844 -44.759354 0.28469202 11.344743 24.588732 15.606648	Undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine(2-) is the organophosphate oxoanion that at pH 7.3 is the major microspecies formed from undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine, formed by loss of two protons from the diphospho group. It is a conjugate base of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)-L-lysyl-D-alanyl-D-alanine.
70698109	3.3988135 5.822027 -2.0304487 -2.3445108 -6.4609737 -5.1780634 -7.4450865 -0.63431334 1.629188 8.231946 6.1980352 -5.455623 -1.340742 11.595736 4.0885515 -0.90366924 8.976132 -0.99686545 -8.517129 5.0475264 -5.0775175 -10.316954 -8.432245 1.5449156 -5.043072 1.2516671 -0.41753146 10.09172 -0.46426553 -5.9167285 1.8741645 -3.8940241 -2.020952 5.4384365 8.273827 0.9060187 -0.010744009 5.5418043 -5.039372 -1.3159406 -3.216697 4.122567 10.418706 -5.8791437 0.3151178 -3.8349366 1.5960399 -2.261218 -3.0406144 3.8739374 7.748288 -5.162369 4.5616493 -0.46773532 -0.4206637 7.9163103 -1.9589232 3.7341444 -2.2168796 -0.48770565 7.997799 -6.589439 -4.7509975 10.580811 -2.9410985 -3.55066 3.3022947 7.2314997 -1.9645511 -0.78278434 -5.524265 0.8316892 -6.388765 -1.3751383 5.457612 -2.14554 0.7038512 9.622243 4.992565 7.8971457 -0.35410494 -0.33910364 1.1134547 8.760161 2.8509767 -8.083403 3.3351383 -5.112013 11.692647 -5.2078257 3.0524578 -1.1242666 -3.265992 -0.5632216 -2.025652 7.3486824 -1.4124447 3.9135473 -7.348 -2.115576 -0.47735026 -9.538831 -6.3948703 0.8129616 7.143727 1.9403226 -1.8993193 -6.655219 -4.417836 5.0685945 -5.1501107 0.052459896 0.024185475 -1.469354 9.095329 -1.866687 1.1502689 -1.8268551 4.0216236 6.571102 1.3992941 1.8184345 -4.2436132 1.0420685 7.528788 -9.525831 7.72897 3.6967669 -2.3163095 7.2135324 4.0353546 2.020068 -9.907777 0.645737 10.637453 4.3056383 2.3676202 3.504006 6.6288137 7.209041 -3.2147148 -1.3734187 -2.4863584 2.7695947 1.2870433 -7.1086707 -6.307649 1.5670458 -2.3746526 -1.416887 -2.3638744 -3.9913177 -10.509535 3.1558352 0.86538124 -1.471529 3.4089239 3.3866427 2.1903672 -4.577501 -1.2556422 0.68682593 -3.8318522 -4.105427 -3.5282776 -0.23927137 9.321054 2.9147847 -8.4423895 -4.6621294 -0.44266063 5.7933 2.489652 -0.4148264 -1.4946676 -1.8667774 -0.0018437207 5.1245356 -2.1548545 2.949287 -1.6029946 2.5982738 -8.539085 -2.1907883 5.043896 -1.6333201 -9.675927 6.860209 0.33358172 2.243072 6.4802995 3.6006844 0.11225194 -4.728036 2.894477 -0.95139664 8.671 -0.69806844 1.9228314 3.653734 2.7137337 -2.4822097 2.3484998 7.2337866 2.3871417 3.7167866 5.379052 -3.3344636 5.356712 5.2413945 0.8369313 1.1951245 -2.500953 -5.180626 3.0852928 0.0010843426 -0.5709682 0.25928012 -0.86106664 0.07193764 3.9385748 -7.885674 -2.2041743 -1.5893735 -3.5426745 -5.0901737 0.3120292 0.73352665 2.179984 3.0674446 2.5431035 3.7821667 5.177607 -5.338483 3.038211 1.337815 0.65419745 -0.29451582 -1.9624138 -10.563263 -3.7749927 -1.4916017 -5.611006 2.4306858 -4.4737177 -3.9101133 -2.237791 3.051833 -5.0594683 -6.555597 3.0676353 3.4365087 0.5573364 2.9134126 -0.08016793 3.2562776 3.8747168 -1.3813744 3.6298008 0.091088034 -7.340067 0.506534 -6.375893 1.6690782 -5.903477 -3.986206 2.6185436 -2.0718443 2.3240626 -0.31328174 3.5754595 -2.56387 -5.8541603 8.488927 5.9090004 -4.300253 2.4431252 6.074166 -2.1884491 -5.3076906 -10.534213 -2.3255172 -3.2463086 6.7728095 3.4379923 -4.8685503 -9.490118 2.4021778 6.788844 4.200811 2.8233862 -1.3736849 12.132519 -0.72250295 -5.1348724 -10.603171 4.164331 -3.3589022 -0.09996402 6.7989864	Rel-(+)-(1S,4R,8S,10R)-1,4,8-trihydroxycembra-2E,6E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
644022	1.3347784 2.6261532 -0.09980128 -4.019588 -0.19997776 -3.7696896 -5.183498 2.4144423 -0.8305642 4.244904 5.641728 -7.1247087 0.30424586 9.597506 4.1786013 -1.9568447 6.8852525 0.9836686 -9.538496 3.333859 -4.2594366 -8.59556 -2.6037323 -5.719267 -1.7182946 2.9591682 -0.09707582 10.713557 -2.2692726 -4.4575176 1.1170224 -2.3308249 0.9736754 4.727257 5.0740194 2.813996 -0.09081033 6.0826716 -2.4563224 -0.7826965 -3.7229853 -1.6574055 5.13423 -5.9678407 -0.23597324 -2.6255894 3.8905785 -2.422002 1.8642938 7.4725266 5.374972 -2.170462 5.072074 2.4588525 0.21961632 3.022587 -3.3669097 -0.57680345 -1.7757897 -1.3300115 0.117864296 -6.3426385 -2.1637094 7.6971 1.7812941 -1.4216484 1.3214953 2.568224 0.44909865 0.12603983 -0.8461287 -1.4358884 -2.8281038 0.10284169 0.33514464 -4.2678566 -2.4525404 10.116096 5.5286503 4.4702735 -1.1328201 -1.6681542 1.0581012 3.701104 1.9025258 -2.590544 2.976366 -3.2739873 11.731544 -4.9025717 2.1146615 -0.39763498 -0.4067604 -1.952439 0.7825467 2.70634 0.86635023 3.0219893 -2.6908262 0.45269436 3.0106182 -7.1226277 -7.157449 -0.41949546 2.8249826 4.217855 -0.44284058 -3.9767478 -0.20327964 3.4588482 -5.2510133 1.9605174 -1.2530346 -2.1735573 6.456028 -4.854682 0.86798614 -0.7929971 4.7565556 8.811221 6.0872626 2.1862888 -4.778454 -1.4620408 6.987612 -11.007794 7.012338 5.1329355 -2.344131 5.6314783 5.36289 0.2577673 -8.162724 2.1101499 10.83906 5.692301 2.369521 1.0612713 8.876291 7.1565084 -6.0572867 0.52407336 -1.3495495 3.279687 6.6160464 -9.2537775 -4.3250556 3.9696035 -7.63633 1.8646492 2.8683996 -2.9610133 -10.767758 2.4465396 -2.1889815 0.2726801 6.619365 4.482329 4.5836806 -5.3441396 -5.13965 2.270965 -3.1977458 -5.82417 2.2053301 -0.91095716 8.811999 3.8274055 -4.5191884 -1.4714189 1.4783707 6.226643 3.2783267 -0.22233112 -2.4734185 -2.459834 3.7933428 4.5375257 -4.8468256 0.03915012 1.6063882 1.4814323 -8.158739 -2.3054264 5.384828 -1.0334058 -4.914125 3.6540205 1.8662586 4.2008862 4.780377 4.409207 -0.718938 -0.26580036 -1.1012571 -0.9109887 3.4307353 0.06241127 1.4871913 1.4868878 1.3774211 -4.554265 2.7638052 5.2536206 -0.72347724 -0.6084531 1.1954141 -1.5854659 2.2634501 3.9042618 -2.3919668 3.647722 0.80501723 -6.150062 1.8451588 0.32830596 -2.237772 0.69877195 0.46139568 -2.5153823 2.1951265 -5.236976 -5.4547715 1.6294451 -6.258512 -3.101822 1.1823814 -1.5075469 -0.020329066 -0.73163176 2.33729 4.3511834 3.3426366 -3.9908266 -0.48199686 0.5570197 3.2274196 1.0684066 -1.7810416 -3.8998108 -1.9344028 -3.9731154 -3.9554334 1.180365 0.58116716 -1.5557816 2.169222 1.5873332 -3.324781 -1.182623 2.2653954 4.6979203 0.45228237 1.9490055 -0.9816872 0.2064718 5.436827 -5.5002875 -0.5398655 -4.3236084 -2.4051285 -2.751078 -4.559673 0.32034808 -4.8354597 -1.397732 0.39729303 -2.0604072 3.2893248 1.9237338 0.59137166 -3.8186872 -1.568296 7.8221536 7.1192985 -0.7648289 0.64699125 3.4023645 1.5340439 -3.0968592 -9.46615 -3.9821618 -2.6000173 3.9536507 5.801478 -4.2589498 -2.626599 -0.18239929 8.196266 4.3468337 2.258118 0.5215453 9.900747 0.20633143 0.51350033 -8.802703 4.614451 -3.124891 1.7001518 6.1457825	11-hydroxy-Delta(9)-tetrahydrocannabinol is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated. Major metabolite of Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.
12302171	-0.65374774 10.971873 0.81254834 0.04935758 3.5019188 -22.894402 -1.6837264 1.7977866 9.228553 5.9724264 -1.4194589 -8.322814 -11.503128 5.5804877 1.5064563 -1.3132266 5.2347126 -8.452827 -29.253529 13.80174 -8.97811 -17.908487 -13.351328 -7.4120464 -10.817192 6.4512644 1.8540993 7.3620157 0.5409498 -6.7880807 3.1454291 -1.9927555 4.01007 12.962994 20.239973 -1.213537 -8.632271 12.0575485 0.07796438 2.042479 -13.168403 2.908553 -1.9998791 2.8903375 -7.577926 -0.22141513 -2.890108 8.536752 -2.9752738 23.315271 6.586471 -3.5968258 10.214144 1.699979 15.412824 0.30060068 -2.0784397 9.900164 -5.226112 -5.9532857 2.3602037 -7.7472434 5.749381 9.505379 -7.96284 0.15345557 5.5093813 6.6917996 -3.0255628 -6.0177636 1.1131968 8.862706 -13.964665 3.8865442 -0.7696681 -6.9465866 -17.62025 13.365742 1.9341462 6.430204 -13.974493 -8.942158 -5.644439 6.98729 6.805569 -5.2259917 9.76714 3.8474092 13.302942 -4.7590094 -1.4979339 -0.27735865 -3.732992 4.7222233 -4.5514216 -4.4989905 6.8322363 0.71831995 -0.053664356 -1.6154068 13.082108 1.0445735 -14.840721 -1.0735224 12.626475 2.370526 -0.6524682 1.4650481 0.7505999 7.4827557 -10.036486 4.4930263 2.4695983 -0.59092236 18.369308 -12.632978 -2.0230453 6.5954003 11.874777 10.404897 10.330517 3.109023 -17.532959 -2.790177 6.258596 -21.73303 20.874622 10.328822 -14.378867 8.85032 5.803404 3.1778648 -12.82862 19.558779 25.468237 2.6318142 5.056657 -3.4171422 17.417099 13.18013 -7.2456083 -1.1186906 4.6967545 6.1680093 24.092487 -7.983549 -10.75132 22.134228 -17.026203 3.730103 11.727165 5.906742 -7.790817 3.7035346 -2.2810388 7.9611588 24.86752 11.865642 20.051067 -5.629816 -20.674904 -0.7010559 -11.558486 -1.4676819 6.148206 -4.9800634 32.832222 8.367292 -11.00188 -1.6512507 6.48848 12.045442 9.534644 -4.422329 -1.9333694 -0.29545146 15.203323 14.041429 -6.6490183 -6.7843695 -10.365328 2.0206373 -11.1104 -1.9065137 6.0190396 -2.1191733 5.4959993 -12.005361 7.1868744 0.39609313 9.361363 7.6369185 1.9700898 5.0278144 -1.8800151 9.90707 0.4536417 2.8357923 2.5627062 1.5116786 -0.5252025 -4.492464 8.064876 13.263941 7.8687596 -1.460664 -2.9532118 2.4618652 0.45288104 9.375018 3.1626444 -1.521288 -7.7322335 -4.2524 -5.0657845 10.882568 -3.2015398 -1.2176659 3.8076522 -7.038119 -2.056689 -3.0069373 0.43683732 11.838524 -8.686682 -12.754307 -14.444529 0.49224526 2.6020796 7.2741313 -0.5371145 3.64507 1.159794 3.055162 -1.520278 4.4037313 14.836071 -0.6101208 -11.702752 -5.9281816 -3.874973 -2.25771 0.1661495 0.048287183 9.42433 0.64964795 0.35946265 -7.763999 -2.3845713 -1.8797784 5.6429973 3.1134405 -7.2693934 9.666176 6.2546782 9.785245 1.7599809 -20.774208 -4.0384264 4.6749873 -6.7523556 -6.8888774 1.2730347 -3.0359988 5.3317194 -5.4274693 10.589082 7.273815 12.470277 -1.6421391 -0.7049895 2.0849662 1.1305773 -1.7097156 18.346819 13.558865 -1.6397123 -9.613046 6.237742 6.7304792 1.6763636 -8.195391 2.821302 0.1900745 12.005379 -12.240919 -6.204014 -2.4830787 11.492119 1.9642819 6.5613747 -9.508121 20.215748 -2.297655 4.0022535 -18.822788 -0.60021985 -3.4460163 7.099813 5.081748	Butirosin A is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-xylofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine.
188308	-0.39947766 4.891794 -3.5642586 -1.9098125 1.0032716 -8.240582 -3.8345504 1.8637472 -0.9795634 1.8073431 6.5877547 -6.236388 1.208658 9.674084 5.422053 0.6591909 5.995451 1.3429524 -10.515482 4.466266 -2.6011217 -7.039566 -0.12846042 -4.9294515 1.7379375 -0.1033904 0.8906985 9.338689 -2.0459135 -1.37829 -0.19362257 -1.7146533 4.5033913 4.414575 1.2127734 2.6651313 1.5186125 1.3305683 -0.86485827 -2.7882183 -1.7440549 2.2714236 1.3388468 -5.9617524 1.3109008 -3.9253912 7.687117 -4.4564266 1.2798471 6.027632 5.3503013 0.67816496 3.5857184 3.3155327 -2.1999195 3.393189 -7.2139106 -3.4425364 -3.0816703 -1.2807915 -2.068814 -1.8727283 -2.87079 1.6921749 -0.89596194 -1.8961298 1.7254473 3.5944471 -2.14136 4.267685 3.1231008 -0.74655014 0.681912 0.92352897 -0.5896722 -4.988127 -6.9139147 9.364173 7.9907637 5.9563437 1.3534414 -4.92628 -0.27093056 -0.7208885 -0.16880465 -2.165487 -0.92155004 -4.726905 8.915352 -3.7471905 -0.487997 -6.1267695 -1.6874954 0.8038924 0.6615858 2.620101 1.1813623 0.9770561 -5.6008573 -0.5669926 0.6830756 -8.79964 -8.820825 -2.4131944 6.9159045 2.2856069 -2.2078888 -3.4831762 1.763418 -2.1121767 -4.540036 -2.5245516 -1.7018206 -1.1841465 7.8709617 -4.8468122 1.4843175 -2.9662306 2.2000933 7.2055387 3.4517107 0.5794744 -5.57204 -2.7243793 8.862421 -6.446298 5.1601706 4.7434177 -4.270952 3.1874692 2.2819645 1.5083175 -7.9555497 -0.028216287 10.306463 5.43329 -0.8077748 -3.0726755 2.8858423 7.813877 -2.3122578 -1.842625 -0.7310422 5.814806 8.420019 -5.344879 -2.4307003 0.8793048 -7.4373975 1.2041823 8.285214 -3.247362 -14.207531 2.9616892 -3.1777346 1.2250367 6.3168797 0.6544223 -2.0928464 -7.8450594 -2.934749 1.324164 -1.3261415 -3.4252253 5.788181 -3.1909308 12.007557 4.4902444 -3.0352082 -7.3588696 -2.262473 1.7946342 6.488179 -2.486142 0.4515456 -1.3909278 2.933809 0.7096571 -3.4473624 5.3100863 3.8598862 -2.184852 -9.829475 -3.5461278 3.542951 -2.386361 -4.574336 1.4168751 -0.26755533 1.6358771 3.7711728 -0.69881684 1.2802145 0.45021072 -7.3601255 -0.10795647 5.609293 -2.5574749 -1.1913445 -0.74542177 2.5452356 -9.899223 3.129478 4.4628077 1.3074704 -0.39188993 -1.0819411 -2.2116923 5.435791 1.7269032 -0.5841371 5.643817 0.005551085 -2.712977 3.1822917 1.2425022 -0.3890088 2.5423965 -1.1740556 -3.832732 3.187723 -8.475443 -4.6432104 -0.45838112 -5.208841 -2.438649 4.861023 -2.4842856 0.9846908 -3.4128323 5.1792474 6.696494 3.5181653 -0.46655494 -4.3586326 -0.19994466 -3.2291307 0.6050888 0.167795 -5.126081 -0.36640832 -6.74867 -6.3156424 -0.021458218 2.1218786 -2.1381164 1.8604996 -0.17424819 -1.142591 0.8031473 2.100073 7.5538645 1.4382229 1.649184 -3.4863472 -0.7787399 3.6802778 -6.5074134 -0.106731534 -3.8010755 -1.3917915 -5.516673 -4.8822565 2.6444483 -7.531807 0.054007128 0.67960215 1.1719741 1.397921 4.5070996 4.1026816 -2.0712857 0.0076765623 9.800193 7.929002 -2.0353088 4.7659645 4.917965 1.5719459 -0.40395948 -10.937169 -6.546958 -5.334676 6.667639 5.871935 -6.777634 1.5900964 -0.9608176 8.753799 1.8203546 -0.04714136 0.019454569 7.9543295 -0.44239986 1.0696361 -6.2911086 4.420342 -3.709149 2.6246548 4.410181	Carthamidin is a tetrahydroxyflavanone that is (S)-naringenin substituted by an additional hydroxy group at position 6. It has a role as a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
122635	-0.67377555 2.9641542 -3.0684624 -2.855398 -1.3615904 -5.5860057 -3.6814713 1.9687278 0.44968104 0.40276697 5.975976 -7.619928 1.7745483 11.073593 5.8313613 0.75546706 5.450003 1.1707484 -8.609463 3.4855373 -2.6504412 -5.5144815 1.3838953 -4.588346 2.729188 0.32875192 -0.5089154 8.117028 -3.0048034 -2.35881 -0.41496414 -0.58634794 3.4496722 4.5625296 -0.5896032 3.610366 0.447854 2.3417697 0.25222933 -2.4048674 -1.1524161 0.042264782 0.72419304 -7.6357074 2.36735 -2.10256 7.292859 -4.281734 2.6475103 6.2083797 4.026535 -0.79475445 2.4602587 3.5588167 -1.4933512 3.0486798 -6.050927 -3.1313815 -1.2904931 -1.0114565 -3.1989524 -1.50914 -2.2256556 1.0170587 -0.65279186 -2.2328913 0.79694295 3.114336 -3.2685587 4.662576 4.91454 -0.048122145 -0.09784723 -1.2646738 -1.7328357 -5.0496078 -5.6986804 8.147926 9.45408 7.850372 1.9756674 -3.1161425 -0.32240155 0.40743488 0.40379077 -1.2090079 -0.091611765 -3.6967041 8.927514 -4.352008 -1.4523972 -4.323981 -1.839668 -0.35542163 1.2413486 3.29378 1.0398902 1.7335935 -5.410562 0.9786266 0.07442193 -8.878797 -7.5616374 -0.7724557 4.7323127 0.24762437 -1.8525193 -3.6496737 1.6350206 -1.5401644 -3.7561786 -2.1592817 -0.5371663 -0.9929945 6.491739 -3.5925336 1.9265517 -2.3983498 2.0011208 6.500993 4.155593 0.2978996 -4.679475 -2.4453168 7.3519297 -5.744635 4.774226 3.8889987 -3.4122603 2.7053382 2.7898884 0.8004372 -7.781145 -3.3006346 9.666194 5.478831 -0.32288778 -1.4922959 3.9946334 7.8967485 -5.0217657 -1.806427 -2.8603163 3.1399226 6.733667 -5.927353 -3.3412888 -0.64223456 -6.2852135 2.0111525 6.78153 -3.5854857 -13.983528 2.4148588 -2.7839925 1.8459601 5.6063123 0.29457474 -2.4968545 -6.282207 -1.3358278 0.8722681 -2.2565012 -3.046237 5.8300424 -3.794333 7.5902276 3.5965004 -0.4742695 -4.621056 -1.9665942 0.21385866 5.115685 -2.4748292 0.9083142 -1.3065168 1.9501688 1.5926311 -2.3697972 4.638481 4.077407 -0.8555446 -7.073186 -3.5784695 2.6029797 -2.762032 -5.4369407 3.8627238 -1.0389416 2.5625072 3.3337078 0.45440328 0.9422403 0.54016036 -7.089075 -0.93552977 3.1143768 -2.8827336 -1.1718414 -2.042943 2.8163497 -7.6238294 2.951044 1.6452011 -1.7435839 0.5047939 -1.1600066 -2.9531345 3.952331 1.9338552 -0.2422905 7.649098 0.1247543 0.04489792 3.3046293 -0.27902752 -0.098349646 3.5894184 -0.9139286 -2.737548 2.4966223 -7.2124343 -4.159252 -0.89785933 -5.572078 -3.529476 5.721396 -4.167537 1.127515 -6.158201 5.2358103 8.637374 3.7170167 -3.1730614 -2.7589495 0.7876693 -2.26449 1.3904229 1.5869743 -3.134952 -0.075032495 -6.213532 -5.7569814 0.43564558 0.2944487 -2.8217597 3.0146344 0.268364 -1.4862269 -0.25669116 1.6818709 7.0728936 2.9522371 1.0572914 -2.7681084 -1.4398931 2.9461231 -4.509786 1.1698592 -5.188054 0.48749715 -5.1277404 -5.3483706 3.7232873 -8.139535 0.7805345 1.1367234 0.08855538 0.53982663 4.2249 2.187398 -1.9383931 -0.11909011 10.493671 7.3350563 -3.4477878 4.1681294 4.787609 1.0302731 -2.3390195 -9.4190855 -6.650969 -5.1339674 4.705771 6.2946677 -6.5793486 2.4860933 0.20687947 7.096482 1.5453389 -0.18959057 0.66271985 6.293079 -1.5605605 1.2061558 -5.4282846 3.5347898 -2.2480552 2.5321662 4.3888025	Emodin anthrone is a member of the class of anthracenones that is anthracen-9(10H)-one which carries a methyl group at position 6 and hydroxy groups at positions 1, 3 and 8, respectively. It is an intermediate precursor in the synthesis of hypericin. It has a role as a fungal metabolite. It is an anthracenone and a member of phenols.
54697685	2.111968 7.5799346 -3.868999 -5.727159 1.7230682 -2.711842 -7.6461124 4.9351883 -5.0234237 2.9378407 7.361394 -8.34951 2.1336508 9.045823 2.3855467 -4.6027412 4.4468846 2.5278988 -10.707337 4.339189 -4.423284 -3.2199514 -0.6006059 -7.114803 -0.9408214 -1.1857185 0.9694932 6.0512753 -4.8094635 -6.4570265 -0.25851673 -0.21532765 1.8731316 6.6262407 1.4415028 5.7748523 1.5407934 3.9181406 -0.32081965 1.8961236 -1.8522266 0.009760231 0.788802 -2.2908132 -3.9187841 0.8788391 8.119331 -5.015557 0.94012964 1.9555682 6.6709957 1.72723 3.9448566 6.1262207 -2.6758275 -1.2243098 -0.9230219 -5.596962 -4.9499903 -2.9973817 -0.47612506 -4.1685467 1.0713066 5.751614 -2.000479 1.6066667 -0.5756783 0.09994376 -2.34925 4.651584 1.6756074 -1.5262642 -5.6611094 -0.54081166 -3.9689045 -1.1206176 -4.646116 6.3380237 8.515823 7.926839 -1.2612821 -4.9028716 1.268453 4.9492245 -1.9294415 0.49257258 1.8745669 0.5010832 10.62831 -4.76919 -3.724957 -2.86848 -0.38878304 1.297745 -0.07389976 4.174598 1.7695794 -1.0331092 -2.4455862 3.6844118 0.14092407 -5.0677767 -7.631315 -1.9246045 0.80046207 1.19355 1.3117678 -2.4683514 -1.0902914 4.0801196 -4.3866844 -2.0836112 -7.049204 -3.626852 5.02677 -3.810509 2.7501366 3.498415 1.865956 8.870324 4.8703904 -2.8278186 -7.048609 -0.71843344 8.374859 -7.144736 9.905684 6.3622575 0.74809587 4.499695 8.804328 -1.0202707 -11.106376 5.1426315 10.795977 1.4487016 -0.4250736 -4.5267997 5.572712 7.581856 -3.6272717 -1.0555853 -1.8142781 5.067898 10.139864 -7.718056 -4.258057 6.000597 -8.218412 1.2212687 8.678273 -2.5562987 -11.841206 2.8305452 -3.5749528 -2.9247723 4.6817236 3.4645798 3.1807365 -8.414842 -3.893086 0.400878 -9.598209 -3.7635076 6.0317297 -6.9916196 11.947559 5.8427186 -2.533802 -1.9762169 0.3215532 0.34530455 7.956219 -0.53207433 2.0273628 -1.5905975 6.618488 2.7935736 -6.281588 -1.034436 7.0392323 -1.3568321 -4.070499 -0.63900024 5.5347815 -0.47357056 -5.067992 5.5801897 -1.521567 1.2129506 9.248196 1.2666864 -0.55119437 -2.6365337 -4.0716147 -2.4349399 -0.13868213 -0.6451705 0.29182363 -1.0927334 2.3906624 -9.852932 0.5406931 3.0145578 -1.6892334 2.2527275 1.719506 -1.9831836 7.211509 3.1249285 -0.96587646 7.120687 5.4523473 4.4294477 5.741598 3.4196634 -3.1448257 2.8415382 -2.708636 -1.5007952 1.1361653 -7.704626 -6.8006186 -1.2277061 -10.511511 0.12444273 7.1960216 -6.074788 0.5803116 -3.8094869 1.2520268 5.998888 0.62725717 -3.8248072 -1.2251976 2.5977309 -0.34313565 0.7419968 2.4741359 -0.32251877 2.0841649 -7.700425 -4.2430406 -1.2407973 2.0328474 -0.76471436 6.8216357 1.5148488 -3.3921802 4.0624332 4.3354287 4.847218 5.0013585 -1.0972567 -5.798086 -1.5665386 5.6912475 -5.0631 1.1453928 -8.835553 2.0294337 -4.9303226 -7.574266 3.5288286 -3.0887806 1.5019643 -1.880122 1.707001 3.5617638 4.707265 3.033133 -1.9684252 3.3501554 9.35988 9.163894 -4.356688 2.6137695 3.362782 0.7933793 -1.9619445 -7.496864 -5.4133987 -3.9212463 5.8724174 5.6961107 -1.5341911 5.457622 -1.210174 3.4866557 -1.0540187 5.355952 0.85680574 7.9362993 -3.3248675 2.8753524 -7.072873 2.6940475 3.7162619 1.3055407 2.2638574	1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-3-ethyl-1,3,4-thiadizole. It is a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and a member of thiadiazoles.
91820099	-0.4649876 1.3464681 0.8385618 -3.8443198 -1.2725517 -5.1104054 -2.587113 1.0838205 -0.68193513 1.392991 7.55268 -6.755055 0.5050821 6.2943854 2.0802083 -0.9773109 0.38158083 -0.26389366 -6.4996367 3.1553252 -4.546968 -4.579124 -1.8725601 -4.2206244 0.08165051 1.4390347 0.66123056 4.76669 -1.3516976 -2.9010065 0.48898402 -3.6068797 1.7446026 3.3696299 1.3468263 2.9102116 -0.018603608 2.1582167 1.297638 1.759604 -1.5045772 -1.1234204 -0.22351483 -4.1727886 0.2048946 -0.94015884 4.0883756 -2.0987525 0.64958054 5.0129128 5.2013803 -1.4390655 1.9990623 3.6151085 1.1489828 0.4259393 -0.8364485 -2.234504 -2.8040104 -0.40645453 -1.9667636 -1.5155147 -0.8789724 2.0313082 -1.6045611 -0.58341956 1.2599047 0.27888605 0.98983806 1.6240866 1.8020474 1.1999094 -1.9887553 -1.0247296 -2.9967318 -1.3607998 -4.401318 3.6022854 3.2617624 5.4389453 -1.136398 -3.3144479 -0.07127693 0.5243738 1.6445605 -1.4615259 0.16090423 0.70465446 3.7569034 -0.06406677 -1.7657394 -0.60370713 -0.45030797 -0.26094127 -0.6744995 2.3490608 1.6959835 1.229114 -3.0651095 -0.36614043 1.3317362 -4.061059 -4.5792217 -2.314772 1.0449874 0.16143867 0.44815195 -4.561162 1.287619 1.0057507 -2.411194 -2.4772322 -3.0757003 -0.0034966618 4.6256227 -1.7735393 2.691047 -0.6413762 2.4860513 2.421763 4.059442 -0.21873866 -3.6370702 -1.4044648 3.625009 -5.6260896 4.7522383 4.5643964 -1.6476837 0.29618225 3.9630852 0.95031136 -6.2152157 0.8986558 5.015362 2.7446966 0.5669123 -1.3086228 5.6274023 2.7887006 -2.6664155 -1.3078058 -1.0782602 4.0000296 7.0845013 -6.1164474 0.14542754 1.6612355 -2.9804277 1.7533778 2.868838 0.1288269 -9.306491 0.10228507 -0.78354573 1.6722594 4.8407564 1.8425486 0.9621414 -3.1130848 -4.242479 1.271999 -1.4065273 -3.9879205 4.8721237 -5.047407 5.9915323 3.6092982 -3.093232 0.67837065 0.49201518 2.6902494 2.8511004 -1.8127924 1.2886418 -2.3576694 5.2849593 2.870267 -2.4872308 -3.022098 4.9607625 0.64479655 -4.4549646 -1.1151516 2.72005 -1.8602328 -4.7925067 2.7023854 0.7687435 2.955185 3.714574 3.141338 0.28137046 -1.8412828 -5.0365653 0.34032834 -0.40478998 -1.0377514 0.6249826 -1.2311045 -1.5533925 -2.3947005 1.2632778 1.9318342 -0.98657316 -0.4838861 0.18511444 -0.74345404 2.8735256 2.8535688 -2.003736 2.3045914 -0.3540336 0.23024689 2.0619 0.34474528 -2.9458892 2.6775136 0.9625099 -1.0492996 1.8620715 -2.2553775 -3.667055 0.51370895 -6.092249 -1.4928575 3.6952424 -1.8331044 -1.970234 -1.0313659 1.540967 7.136869 -1.2341499 -2.9210763 0.63211215 -0.34022984 0.2963961 -0.033139974 0.63695264 0.70466805 2.3994946 -1.8818512 -1.9457467 -1.2532282 1.4211924 -2.6404488 0.43700638 1.4791645 -3.373045 1.8153502 0.7377277 4.313685 2.2780745 1.5208844 -2.515387 -0.34331867 1.9218156 -5.050722 2.4212694 -2.9782064 0.6157385 -2.9280777 -1.3801761 1.8238664 -3.0954847 1.5268357 0.85632294 0.33227667 2.5510821 1.8293562 0.33559573 -1.0334268 1.4517815 5.9628096 6.7099543 -3.1403847 3.8226702 3.0375037 -0.44942808 -1.5892721 -5.166742 -3.5564873 -5.927982 3.2039554 5.8107085 -2.5066504 1.7982962 1.1964417 4.2684 0.08317003 4.435755 1.4396802 4.3224196 -3.877319 -0.046486754 -3.8918986 -0.6839055 -0.3387467 2.060929 2.9205527	3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-hydroxy-O,5-dimethyl-L-tyrosine.
71296224	6.8848834 14.197521 6.157001 -14.423939 3.3179193 -12.93283 -6.3860884 12.301138 -8.473908 7.957741 14.8405485 -14.785398 2.618356 -5.9212246 -2.955835 -8.483188 -0.83717304 12.072109 -21.294058 0.6751453 -11.98242 -7.641132 -0.35339534 -24.49396 -7.942845 13.272292 0.7365011 18.19132 -12.744868 -12.647564 1.8340708 -10.739835 -4.8899875 11.905631 17.01603 12.091471 -8.600474 28.059519 -4.346288 12.350017 -6.134101 -15.669577 -3.049571 -8.5681715 -20.655788 0.70589083 -3.3360388 7.6260886 -2.7689486 12.565866 17.574347 7.8321414 12.811662 10.841652 11.672519 -15.334012 3.0163102 -2.2871618 -2.3285654 -8.01114 -2.6110291 -22.339794 3.8945804 25.928038 10.721462 1.5250773 2.0300148 -4.3373275 10.666632 -3.5228496 -0.15617776 -0.58624315 -11.629939 12.081744 -5.3934627 2.1173606 -6.147726 13.636443 4.2882423 5.1004825 -13.597821 -4.0198855 0.6945661 12.831755 4.0988407 -0.84445363 9.969762 9.694895 26.502985 -13.088234 4.619592 11.125316 11.950982 -3.066999 -0.96204215 -0.79487157 6.9317126 -1.5192018 12.417838 13.457119 13.058371 9.747737 -11.367579 -2.8278985 -18.940582 7.7609396 3.2333574 1.1373076 7.214673 19.361832 -9.83842 7.382434 -17.975786 -3.3662915 4.819384 1.2413124 -7.174123 6.9216266 13.469824 17.008501 24.917885 6.553739 -15.321614 -1.5776976 10.156608 -31.98574 17.82332 24.931047 2.2043967 16.171507 22.787573 -12.431049 -10.221576 10.906711 17.817953 -4.90747 9.106901 6.5904145 29.051859 2.126588 -13.535708 0.5448774 -0.67577267 10.054951 25.312616 -32.327354 -7.853338 25.127565 -18.430117 3.3787122 7.6765304 1.5930119 -16.9292 4.4597483 -9.4616585 8.466181 13.613509 24.369387 32.13967 -3.5517364 -22.541798 4.7006135 -13.1723 -15.11465 16.511013 0.21136183 15.555149 18.038126 -13.335008 15.769101 10.963386 19.209364 -1.8014095 0.8470135 -6.466773 -2.1339505 30.490837 11.743488 -21.200338 -25.076538 1.5503275 3.2689183 -11.016264 2.927785 13.952187 8.984082 -2.6856554 2.1204987 11.204452 16.559088 4.7025213 28.419731 -4.1468387 -1.3147811 -1.3708267 2.6444955 5.1309752 13.112548 7.490387 3.52304 -15.578835 -2.3834329 8.484509 9.662005 6.0489345 -12.744183 1.3208665 0.09327605 1.6408932 4.6060686 -8.708782 -2.499685 9.203992 -17.66226 -1.8104339 -1.1585951 -12.205278 -3.3124545 22.508537 -7.0078616 -7.8285146 12.411792 -11.077433 11.479109 -37.399708 3.15876 -11.365933 2.0314145 -12.61504 13.601474 3.0145252 6.9362416 -10.58773 -11.807837 3.6045952 0.6699648 25.929934 -0.8316347 -11.373489 -0.6823303 -0.6804527 -4.8817115 7.415223 -7.816765 9.894956 6.6112676 3.0339422 -4.363229 -6.3678355 16.75664 12.896491 -1.1392521 -1.7683055 1.8010321 4.0939007 -5.953825 12.701985 -17.590656 -13.260292 -7.1414084 5.0049095 -12.049557 0.628805 -9.690437 14.0597315 -1.512629 1.3749808 -11.578837 16.023975 -9.049743 -9.447692 -5.553568 3.7496185 2.3728049 6.402358 26.984032 -7.977731 -13.370085 15.263933 -6.3922386 -7.8978815 -2.4131444 -8.539869 -4.4097533 19.51942 7.228407 4.029484 -5.6293936 13.396421 9.845844 17.914099 4.4583483 14.670808 -3.5028312 9.657311 -15.201047 7.0947795 0.17304367 8.575744 12.206763	1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 36:1(1-). It is a conjugate base of a 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).
164719	-0.583325 2.569557 -1.7194381 -1.8681523 2.654697 -5.4035616 -3.853161 3.4421399 -1.5228274 1.6543173 2.0561628 -5.2548795 0.09400084 2.037137 1.003802 -0.85803705 2.0409048 0.346156 -7.0612516 1.6844956 -2.3598282 -3.721987 -0.9254261 -4.86857 1.7824222 0.9485562 -0.62745976 3.7339954 -1.9102004 -3.4212098 -0.51278883 -2.2049477 2.2403557 3.1853943 0.1983556 2.4420846 -0.50721306 2.721501 0.6171494 1.4418616 -2.0023134 0.35893756 0.3077094 -2.2617736 -3.2527606 -0.011160038 2.3119824 0.101021916 -0.5246552 3.5684536 2.1881928 0.47293848 1.538842 2.3412604 -1.5310395 -0.6325806 -1.2275279 -3.4156477 -1.5273707 -2.3050263 -1.708648 -0.9862746 1.5927417 0.60866994 -1.7413666 0.18560569 1.1155639 2.013379 -1.5387707 3.3855739 1.9151964 1.8838407 -2.384994 0.4049434 -2.0038364 -1.604643 -3.3785758 3.612296 4.7626386 5.02073 -0.15193564 -2.9395008 -0.82922906 2.0219128 0.39725614 -1.0852782 0.23430735 0.5257762 4.9831095 -1.4466404 -1.299745 -1.8360816 -0.8947774 1.2038975 -0.6938116 0.19990712 1.1363766 -0.92232823 -3.3239818 0.6199385 -0.16830054 -1.2312899 -3.4666455 -1.0563545 2.023331 -0.1841405 0.87759143 -2.4466553 1.8321474 0.62973696 -2.6000712 -1.7119952 -3.1334472 -0.31410617 4.392931 -1.7450612 2.71816 0.19044034 1.0584021 4.278089 1.982775 -1.0023936 -4.2956266 -0.75986385 2.7667243 -3.2737668 3.9767249 4.1989202 -0.25923967 1.6413016 4.177271 -0.1416958 -3.4320621 2.0149667 4.3629436 1.3661754 -1.7111145 -1.1492922 4.0417333 3.4680603 -0.7039577 -1.1105752 -0.3906276 2.6770742 5.9061775 -4.650166 -2.0658188 3.3243353 -5.2401476 1.309923 5.2833633 -1.004761 -5.9918942 0.5078066 -2.3872182 1.7179542 5.119219 1.4640911 1.7409354 -4.0500727 -2.3876994 -1.0792973 -2.1904476 -2.4148612 3.9154508 -2.964385 6.519615 2.852273 -2.0265849 -1.9898645 -0.25425047 0.15185308 4.2694864 -0.7271217 1.9511342 -1.3336171 3.927536 1.0473905 -3.3278577 -1.5981178 4.2136216 -1.6443212 -3.768906 -2.7344072 4.4311695 0.9768654 -3.071621 0.6688455 0.34691608 2.0884 5.221615 0.7683358 -0.30930763 -0.7540356 -4.92936 0.0032475665 1.0803218 0.88671625 -0.22915882 -1.7236223 -1.7480044 -5.5411386 1.5608468 1.7627168 0.119989164 -0.55202305 0.54521745 -0.8279788 3.4895413 1.8322327 -1.2995193 4.100157 0.89787966 0.2067712 2.4321141 0.9303498 -2.073376 0.7628309 0.066186 -2.2307947 0.9400727 -3.2570426 -4.076982 0.4067127 -6.315022 -0.36347136 1.2785605 -1.4281771 -0.6920151 -1.778216 1.7203913 5.573509 -1.6607035 -1.3537064 -0.9773112 2.3466809 1.840239 -0.10075259 1.5605083 -0.8330102 0.19053456 -1.4071728 -1.2431899 1.837491 0.56894577 -2.913213 1.959432 0.1484218 -1.0828706 1.9703391 2.813257 2.800909 0.3836626 0.55324 -2.0491533 0.12150676 2.1560974 -4.628522 0.6539253 -3.9908473 1.0102547 -3.555841 -2.0908608 1.3357965 -0.95225334 -0.7457764 0.95742387 1.3661783 1.3502498 1.8811764 0.2498752 0.648968 1.9594011 4.263123 4.935563 -1.1221514 1.6081933 0.7376077 -0.40021166 0.050449416 -2.8365 -4.1378098 -1.1220175 1.5500195 3.3475306 -2.9274464 2.7088203 0.010223687 2.201253 -1.4362355 3.2950406 -0.012147278 3.2258184 -1.2173012 0.9468468 -4.1403995 2.3175743 -0.10688838 -0.0899266 2.7078066	5-hydroxykynurenamine is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a conjugate base of a 5-hydroxykynurenaminium(1+).
49866837	-0.21608342 4.6455235 -1.6505959 -2.741063 1.2024179 -6.831851 -3.431505 2.5741193 -3.514999 2.2079008 3.1725962 -5.597421 0.84646297 0.9416288 0.9712379 -2.242428 0.18539575 -0.2172381 -8.1687975 4.1551948 -4.027748 -3.9675689 -1.9662453 -6.0705647 0.3835781 1.7009887 0.1327697 3.6762547 -2.5255306 -5.408042 -1.9355654 -1.9627202 2.3305202 4.751073 1.3398954 4.2652245 -0.6722988 3.5990283 1.4681727 3.9263365 -2.8796632 1.1980399 1.6466388 -0.12698674 -5.171634 -0.012337272 2.8753023 -0.9903231 -2.495755 2.7970722 5.045835 0.6796583 0.99540883 2.5384645 0.19348243 -0.91629446 -0.071370184 -2.626693 -1.9666213 -1.8292105 -0.7795021 -2.8438053 1.820473 3.8604853 -4.1727185 2.979099 0.40437067 2.789609 -2.9499848 3.1542034 1.6990814 3.4573002 -3.505402 -0.6195352 -1.9274007 -0.51925266 -3.1765707 1.7585273 2.1416292 5.397905 -1.6510098 -2.6673512 0.44560206 2.7878544 0.62194896 -2.690108 -1.141638 0.38207933 3.012742 -0.3103534 -1.4800268 -1.9732343 -0.4528788 3.5083702 -0.83751476 0.29188088 0.75474715 -1.8184643 -4.961066 -0.08278048 -0.36718675 0.28181246 -2.3913703 -1.6221161 0.74182343 -1.0229992 0.28703123 -1.6559092 0.4225939 0.7897767 -1.7582735 -3.5026581 -4.5190434 -0.37368664 2.2777886 -1.7473159 3.1797214 1.9218891 1.8211277 4.646117 0.06915341 -1.1106614 -4.3982925 -1.498586 3.5026264 -3.112175 5.970975 4.2473326 -0.8889363 -0.07914098 5.9746156 0.91544855 -4.238876 3.9523935 4.244481 1.0819082 -2.8069842 -1.7052974 3.7992039 3.0145757 0.37423745 -0.24520452 0.1724076 3.9576998 8.921418 -5.022754 -2.277616 3.4507947 -3.7117214 1.6949173 5.4491525 -2.8821285 -6.3280716 0.993422 -1.5386444 1.00345 3.316401 1.3673899 1.740722 -5.192825 -3.297127 -0.56523544 -2.001917 -3.164927 2.5778894 -4.136647 8.434933 4.066428 -2.8334916 -2.0700533 -1.8372486 -0.051768273 4.382506 -0.08750364 2.4744759 -1.4632312 7.155085 1.5889091 -4.145898 -3.581769 5.8266525 -2.2406554 -4.822158 -1.502612 4.230011 3.0870688 -5.587194 -0.44694966 1.4381886 1.4092256 5.8234324 0.97308004 1.0827904 -3.3923302 -5.111567 -0.05011888 1.1123798 0.8062265 0.73403513 -2.461177 -3.461216 -6.2762804 0.6007577 2.2494094 -0.21156992 0.06304386 3.1081138 -1.933616 5.582214 2.0376978 -0.63658506 4.4616227 1.1144598 1.4772258 4.343332 2.045342 -4.074138 1.277064 1.6625283 -1.7456152 -0.025520995 -1.7815272 -4.7150035 1.1330335 -8.167097 0.73820657 0.5874164 -0.7174059 -1.3904742 0.3227248 2.105962 7.54509 -1.9290468 -2.1670818 -0.44145715 1.5314382 1.5557497 -0.8654003 0.96551025 -1.4312385 1.2932057 -1.3842307 -1.5903438 0.84603804 -1.1561455 -4.32462 2.1213448 -1.6196915 -3.6341019 1.5981395 4.0214567 3.7687938 0.23723668 -0.22148186 -2.7703707 1.5212158 4.737315 -4.8270636 1.1392864 -3.124606 -0.21248014 -3.741501 -3.3297944 0.44813102 -0.7784552 -0.68501866 3.261909 1.6503813 2.9717307 1.1341175 0.06019066 0.09795573 3.7552972 6.4632344 6.070413 -2.7122035 1.3713554 1.0088322 -1.2284048 -2.1090348 -4.167467 -3.8588374 -0.7429887 3.463398 3.3028946 -1.6061628 3.2458684 0.54491425 2.668916 -1.4878106 5.885147 -0.49293944 3.6240544 -2.3951473 0.49458572 -4.55157 2.336772 0.89346784 1.4125384 2.009721	S-anthraniloyl-L-cysteine is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a thioester and a non-proteinogenic L-alpha-amino acid. It derives from an anthranilic acid.
90659296	7.071412 21.865046 5.275243 -8.355507 7.023348 -26.419714 -3.6322532 16.831524 2.770519 15.394553 18.117413 -16.768364 0.9062117 7.431934 5.6991167 -9.270844 8.611195 1.7858154 -36.693504 14.761678 -20.222553 -19.854845 -18.659061 -21.393751 -17.28128 9.859215 5.074672 22.117186 -9.410934 -16.598291 -0.39247626 -2.6071494 2.9884405 17.60248 22.523293 11.02271 2.527306 24.31357 -0.026478902 6.789278 -12.873105 -2.5272994 -5.2217135 -8.377653 -22.790422 0.98040867 6.9314685 0.75410974 -3.2154717 12.086269 23.306595 1.5797372 14.625603 13.805924 19.633062 -7.719776 2.5615578 -1.1341376 -7.405144 -14.460409 3.9091225 -16.347198 11.013352 21.691195 -3.5838006 -0.33400187 5.6940627 1.8208071 7.30824 1.9004582 1.9075396 7.026927 -22.94676 10.939225 -1.0833145 3.4963467 -19.604033 12.244348 6.8680196 7.239979 -10.69725 -10.244942 -0.24148786 13.089508 3.3148122 -3.2518709 11.969704 7.005938 20.694305 -13.651124 -3.4664192 0.7943445 10.93329 3.8927023 -6.758379 -1.0848141 14.9588 -3.397971 7.292618 5.1983175 12.326625 9.863521 -14.31884 -2.7114794 -4.905304 -0.69629943 1.5343908 -0.27344877 9.2271185 25.804956 -19.445848 -2.6713924 -16.933874 -3.8660896 13.526213 -2.4035022 -4.382633 4.887479 15.326399 17.632164 22.323442 -0.53129506 -25.635773 -1.2975272 13.886793 -28.679077 32.197414 20.018719 -4.8606224 24.300709 17.931307 -2.4179957 -20.201857 21.727272 30.229761 -0.82248306 9.384642 1.0363058 32.90723 17.798725 -3.282312 -4.823863 4.5362496 18.953043 31.272997 -29.422108 -9.052545 30.215107 -26.68346 4.3160863 16.578386 0.15499905 -26.775284 4.900556 -9.502339 7.4980597 21.38976 24.284458 30.339594 -13.45559 -19.398613 3.0293124 -23.719698 -12.592371 11.786508 -10.968395 31.994919 16.271688 -18.051044 0.6633432 7.6454663 15.530477 12.917646 -5.1607347 0.8143385 -5.6509404 30.397652 11.509028 -6.493037 -8.157563 2.694099 -2.1117752 -9.466421 -1.4895766 18.905188 3.6465228 -4.1900306 -4.708299 4.332969 1.6337801 16.92101 16.714518 3.676991 -5.6813846 -4.7188764 9.365621 5.037415 -0.716234 -0.2601469 -1.5074898 -10.900688 -10.662157 13.802346 16.372759 3.7262776 0.09019111 3.031816 -4.2955594 12.260579 13.139273 2.8114543 4.6443954 3.7993815 -1.0560596 2.8604558 11.327659 -8.032723 5.5237403 15.990848 -3.0478983 -5.248009 -3.4538345 -11.073377 10.671246 -24.066137 -7.7448897 -8.779014 2.0550635 -1.4756292 0.3757233 1.3898687 13.169952 -9.065964 -7.7268806 -0.30670607 1.9729398 22.240051 -4.819247 -7.062177 -6.3020463 5.4729095 -0.52118886 -0.7618372 -5.818617 12.510199 -1.0460358 1.5073392 -9.412346 -6.1631584 2.8108268 18.075134 8.297447 4.1102886 1.3401316 -1.7086 6.1661716 8.387851 -22.604239 -8.539621 -5.661817 -2.0106952 -12.921438 -5.751265 -4.7692533 8.12579 -3.3547704 10.451623 0.3589763 12.214783 -8.327263 -2.604059 4.6530185 13.867827 -0.35843253 21.236382 10.740379 -5.463108 -13.997538 2.730658 -0.021487743 -1.6269662 -4.5957265 -9.059906 0.16851965 15.1243105 -7.305243 1.5288302 -7.8262444 12.088752 -2.9218636 17.786661 -3.7698689 16.742357 -6.17034 4.5407743 -19.404993 0.5441952 8.53652 8.017731 9.625232	(5Z)-3-oxotetradecenoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-3-oxotetradecenoyl-CoA(4-).
45266748	-0.65200746 0.5602688 0.32392284 -1.5155301 -1.5977218 -5.499786 -0.7683369 1.1060976 0.5788284 1.172632 3.9540522 -2.8190203 -0.89710784 1.112332 0.62989867 -2.9125063 -2.5555477 -1.0650573 -4.54553 2.312058 -5.330067 -2.6084433 -1.5242832 -2.6457124 -1.5995821 -0.8089927 0.6523922 2.7196867 -2.7304714 -1.608764 -1.7879307 -3.1074326 -1.1563118 3.1156888 2.183899 1.7467347 -1.2114959 1.9814773 -1.0622973 1.4015257 -0.71637917 -0.09608835 0.40911606 0.93509567 -2.511177 -0.13849227 2.6600752 -0.9693749 -2.354155 2.9057682 3.7336998 0.75428 2.3756597 2.6232834 0.6225063 1.0353321 -0.48031622 0.31421247 -1.7562144 -1.0223651 0.38768828 -0.7767646 -0.09920159 0.43418714 -3.0098214 1.6040181 2.488029 0.6115625 1.7244868 -0.43363336 1.0142745 0.88530266 -1.7000542 -1.2540703 -3.050849 -1.8332968 -4.17688 1.9538627 1.612101 3.918054 -0.18983236 -2.0559182 -1.9305983 0.82414734 -0.09179518 -1.695318 -2.3158052 3.221069 2.185853 1.0958742 -0.99875987 -0.45597267 -2.6577501 1.8032874 -1.6557709 1.7831721 4.031671 -0.9672326 -1.6634766 1.0513946 -1.0060306 0.36000523 -2.4140575 0.2569838 -1.0576524 -0.9089965 -1.7320563 -2.7242303 0.06948601 0.8608672 -4.634686 -1.7337785 -0.4294316 -0.7032362 1.8690354 1.0054679 1.2741517 0.62911505 0.21798858 3.289206 3.5307739 -0.91883224 -2.6389015 -3.1745892 1.374053 -2.0959551 4.5911727 1.8107591 0.26096404 0.47057346 2.422886 -1.3896592 -1.7986747 2.102284 0.73319197 0.5365109 2.798807 -1.532393 3.2287931 0.77993083 -2.2242157 -0.3316346 -0.7138147 0.5964836 5.205165 -1.6880716 -1.007887 2.561405 0.48724955 -0.8679074 0.9429537 -1.4269346 -0.7779578 -1.77083 1.9061702 0.22778139 1.6365411 -0.34057486 1.251336 0.29633552 -2.1172397 1.0265344 -1.6361811 -0.3262244 0.11901925 -3.376417 3.1269267 0.71038115 -3.4507933 0.21577042 2.1916463 2.7890055 1.3355703 0.15688199 -0.35111934 -0.9674058 4.0731664 3.952643 -0.3396165 -3.26649 1.3581582 3.3068297 -2.1717508 0.981189 0.5657603 0.91682696 -0.95360285 1.8562887 1.3792945 1.7569078 3.1819983 4.1119823 2.026231 0.34567493 -1.7440674 -1.906106 2.6513853 1.0214856 -0.65422845 -1.0564536 -3.1373904 -2.3907688 3.150952 4.2543597 0.5559845 1.184136 0.8995429 0.8426981 1.9782689 3.065003 -2.1433687 -1.7025831 -2.3204806 0.67110264 0.9486444 0.41246822 -1.2603962 -1.0074254 -0.4035799 0.5353662 -1.306911 -0.4381135 -2.9104276 1.1873709 -2.05294 -2.0236304 0.52574265 1.4787712 -0.56972027 1.5930951 0.57474387 4.4503603 -1.0676998 0.49913895 1.3599102 -0.7547591 2.1972868 -0.66014177 -1.952882 -0.50330776 1.0677817 -0.11971203 -0.12312045 -0.9526012 0.5871225 0.2969945 2.055355 -0.08416027 -1.5362257 -0.6140131 0.7470933 1.8533548 0.60263824 0.6995691 -2.6325233 -0.0012170374 0.67193216 -1.9910146 1.4736227 0.32652894 1.4372518 -0.8909624 1.4289875 0.6427257 0.0425009 -0.6671971 0.036533415 1.8417466 1.2841631 0.6019089 0.96021885 -1.6503297 1.3991195 5.1260395 4.9812474 -0.103632875 2.5752883 -0.80188054 0.782542 -1.5530052 -2.9490607 -1.3502209 -3.0352077 2.1371017 5.0182114 -1.8594233 1.6353276 -0.7343539 2.9473424 0.7522729 6.2925124 -0.64386594 3.463676 -3.268848 -0.67434084 -2.4546802 -2.5471396 0.08703886 3.5371633 1.0436255	(R)-2-O-sulfonatolactate(2-) is dianion of (R)-2-O-sulfolactic acid arising from deprotonation of carboxylic acid and sulfate functions. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (R)-2-O-sulfolactic acid.
21589506	3.0709145 4.721615 -0.2256454 -3.1478615 -4.93789 -3.5587053 -2.6471083 -1.3299794 1.0935057 6.978492 10.882586 -6.4826603 -0.49594998 9.540611 4.229735 -1.9036654 11.448955 -2.852409 -12.753295 3.6073143 -0.9954133 -10.710239 -5.4981127 -1.2701689 -8.476518 2.2743225 1.2784607 13.279578 -0.29076806 -7.6980133 1.6468692 0.52076393 -1.5411602 6.14266 13.150308 0.7574849 -1.0427964 4.3403378 -1.8973914 -1.737775 -3.676588 3.2058978 6.841768 -6.3398786 -2.5920258 0.30040604 0.039941136 -0.43364677 -0.6515095 4.974643 6.0558696 -4.951548 3.983204 1.5453115 3.2267601 6.901683 -3.2852895 6.155352 -1.6833346 -2.2480314 6.4340963 -5.2351513 -1.8901559 12.987765 -3.8501685 -2.3772533 3.453024 3.5052366 2.4966412 -5.79829 -3.0699534 1.5117848 -9.757019 -0.1043075 2.6946702 -2.0132198 -4.384648 9.898271 3.1758366 3.5755415 -4.4530206 -1.14445 -2.4107108 7.2747674 1.7957553 -3.5718951 0.7331077 -4.946334 10.438984 -3.4205663 2.1947887 -0.8524474 0.47280717 1.9572854 -0.926717 4.3651924 1.9777691 3.2058012 -2.1417952 -2.449066 4.875441 -8.504782 -6.0408854 0.26271668 4.4837933 5.9899855 -2.9822552 -6.104904 -1.3355669 7.011861 -6.298289 4.5552354 -1.9936042 -4.219127 6.8983526 -5.2856946 -2.1019819 1.0940018 4.453592 8.268133 4.3771443 2.8756604 -0.11040331 -0.26739818 7.0272565 -13.960299 9.110601 3.1065087 -4.236493 8.161147 0.29618287 0.062416553 -9.741203 5.127935 9.675623 3.2927802 2.5903907 1.5172527 11.859175 8.56315 -4.3881617 0.65289605 -0.7571856 2.2495685 4.421826 -10.997458 -7.82191 6.377798 -5.281959 -1.2699277 -4.2037454 -0.2549952 -8.507933 4.465915 3.5414903 -0.64763135 4.3280163 6.007075 10.204623 -6.898556 -6.9985356 3.1102793 -3.3703516 -3.2303488 -3.7670481 0.8489259 11.824003 7.3595834 -8.017267 -1.7889295 3.7548654 10.173784 0.27156425 2.1490912 -4.3976974 -2.076534 2.2795424 6.3555856 -2.764239 0.45237607 -5.2423205 1.1413378 -9.461219 -0.84303045 3.8696306 -1.0265287 -5.648698 1.3014911 0.10582599 0.26463485 5.2485876 6.2416153 3.7412405 -4.364035 6.61795 2.0638056 8.048203 -2.2666361 2.897477 4.034595 3.6037836 3.5545917 3.615446 7.7798214 1.8965503 0.9139773 3.898398 -1.105171 2.671054 3.4189456 -0.84678423 -0.16087613 -2.6079392 -7.4499736 3.0690558 0.110411234 1.2087483 -0.6545626 3.143417 2.1065173 4.235469 -1.9256673 -4.082679 1.5569718 -3.1227102 -4.3115134 -3.3248315 1.7012713 2.032591 4.761173 0.9891733 2.9374099 0.9696363 -2.7137053 -0.09469241 0.73453647 2.4455016 -2.4555788 -6.3983006 -9.521618 -3.892685 1.5683819 -3.9293723 -0.04703851 -3.0832343 0.5189189 -1.5815961 3.0219407 -3.9452412 -2.222695 0.9672381 0.7481156 -1.6366174 2.2267332 2.0246232 4.5671005 3.441373 -5.0518994 0.082665935 -0.2666204 -6.9689374 -0.84263515 -5.1535606 -0.5357247 -1.8247601 -1.088617 5.195716 0.55031246 5.552376 -2.5523944 0.49462652 -3.0992904 -0.90425783 6.502659 4.4625654 3.0932574 -1.3483003 2.3646345 0.7383082 -2.5048208 -9.458515 -0.053193945 -4.179491 1.5855954 2.1015468 -2.7345982 -6.9053135 -0.086499795 8.582713 6.061737 4.615084 -2.2354398 10.701475 2.954016 -3.1782534 -10.073827 0.33976483 -1.26085 3.2583168 5.383826	Sterebin L is a labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has a role as a plant metabolite. It is a labdane diterpenoid, an ether, a triol, a secondary alcohol, a tertiary alcohol and an olefinic compound.
9543728	5.012957 10.693307 4.7218494 -12.96439 0.5470919 -9.508339 -8.045161 7.5152082 -12.026986 8.461658 15.158981 -12.771931 4.6892962 -4.2217336 -1.7888352 -6.9058094 2.3494422 11.521543 -18.190168 0.14471123 -6.2770653 -3.7242033 2.0994036 -20.685274 -5.6387258 11.114581 1.3466831 17.176966 -10.360389 -10.383929 1.9108462 -10.315278 -4.8540454 8.939377 16.790405 11.119674 -6.7401123 22.795542 -1.9711792 12.01671 -1.979917 -16.351892 -2.4548557 -5.6785064 -17.397768 1.1514244 -3.6285617 6.7662215 -3.2532332 11.652999 14.249392 8.465133 11.5274935 9.994519 7.496179 -12.650169 1.4131074 -1.3146112 0.07382705 -6.21054 -2.6522253 -19.02494 0.65411067 23.038124 8.803523 2.17299 1.1082524 -2.2211287 8.898493 -7.6366568 1.6012858 -2.6660116 -8.744494 8.749027 -4.110941 2.494726 -4.2098966 13.437264 4.7356415 3.9082966 -11.180276 -1.4375751 1.7428131 15.094558 4.740233 -0.30725935 4.2124043 5.1206813 22.253853 -13.49641 5.2610803 9.354357 11.894036 -2.8561845 -0.4550134 -2.2018955 2.9551735 0.13177863 8.802527 10.918135 9.480012 6.1799726 -9.583096 -1.9355848 -16.911476 9.464896 2.1915846 1.5988791 6.799541 15.903793 -7.9672704 7.050697 -16.847494 -5.2321057 0.7720492 1.5139242 -7.943623 9.66732 11.750257 16.120766 22.667412 4.541706 -5.552488 -1.0490788 10.788905 -30.064867 14.951065 22.219711 -0.4675421 15.257815 20.09831 -12.887678 -7.913027 8.143004 14.846576 -5.0826817 7.0502024 4.61492 23.805168 3.5196743 -11.231261 1.3784761 1.7566546 8.062541 19.509436 -28.547009 -8.374327 19.768154 -15.340178 1.6619763 3.5583847 -0.40270853 -14.680931 4.678041 -8.027508 5.940767 8.199103 18.690641 28.255302 -3.8030095 -20.291658 5.775351 -8.106531 -12.644011 14.920251 1.9024657 10.090634 17.851484 -9.231497 13.726734 6.9253073 15.232533 -2.738029 4.0067735 -3.8310244 0.5780688 24.617899 8.740631 -20.230888 -19.19548 1.7993151 3.0933385 -8.887679 2.5701675 13.102138 7.0609484 -4.5683794 0.77651703 9.345262 14.880255 3.6717348 23.422419 -2.275226 -1.4178196 1.1848918 4.149975 6.4567842 11.8928995 9.746927 4.418476 -9.206473 -0.075536616 6.0350347 5.134219 4.9742475 -12.160547 1.6321645 -2.0973513 1.4852681 0.9018646 -8.880309 0.3577084 11.101313 -17.446434 2.1224914 -2.9953718 -7.7113037 -7.1344805 16.35025 -6.7786846 -6.851399 14.389091 -11.164727 9.564589 -32.893635 6.6799884 -11.404896 0.34196344 -11.345183 11.724333 5.21448 4.170853 -7.7844734 -10.807538 3.4671116 1.9733711 21.910826 -1.3898154 -11.627176 -2.7404716 -2.7566295 -4.163573 5.789701 -4.7068987 4.039329 6.8850365 1.8674678 -2.5376377 -7.3811483 17.722708 13.088482 -0.62809813 -3.0167139 1.7636356 5.6923 -7.650928 13.780286 -11.741036 -13.314412 -8.12114 5.1959457 -10.644848 -2.0876307 -8.122886 9.743425 0.6710497 3.92944 -10.010656 14.706982 -6.2420807 -9.633973 -6.153193 1.9733517 5.0049357 0.9191576 23.48462 -6.284335 -5.791837 14.340687 -7.821927 -10.860822 2.872202 -6.5188704 -1.8976805 15.594764 10.860482 3.6380293 -6.711381 12.284792 11.42329 13.790118 4.320411 11.955765 -1.432371 8.463995 -10.794628 8.5209875 -0.51743746 5.4527636 8.172063	1-palmitoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
552807	-1.9339459 -1.1869055 -4.091724 2.0950212 -4.191236 2.7857966 1.9813915 -2.372499 -2.870962 2.3675172 1.8219919 -2.5255737 2.9539838 8.179655 2.0197263 -5.7072573 2.5508244 0.2523221 -9.180996 6.756912 -3.6671987 -0.10040401 -1.9310474 0.19381489 -7.829248 -0.16608569 -5.905745 2.8518271 0.76589555 -8.894831 -0.67805123 1.3930011 1.3510089 9.922478 5.8609657 -2.0098608 2.8902624 5.9663196 2.988363 -2.395564 -0.5826413 1.8940772 -0.21375547 -3.5633767 -6.5790553 -0.4959172 5.701133 -5.1459312 0.0035263002 -3.3541489 6.331351 -3.8174016 2.8445303 1.9949912 2.3693864 3.3955388 0.13492168 -3.5846374 -3.8433251 -5.574383 2.2952302 -3.156311 2.9590595 10.32744 -1.9627066 1.8419234 0.77801424 1.043843 1.4246207 -2.6999855 -3.982061 2.4049966 -8.927222 -0.8139088 -2.12108 0.9617517 -2.1465871 2.4635522 3.211761 1.152289 1.0004457 0.36533347 -0.200926 7.6744876 0.117409825 0.011759288 5.4421115 -1.4127709 7.1805644 -1.785599 -5.622113 -4.3049107 0.7548202 -2.8857791 -3.4787002 3.5263793 5.237952 -0.39356634 3.6126027 1.7636826 4.117407 -2.5784366 2.0804513 0.24150565 -2.027201 3.1280775 6.4922066 -1.2477595 -1.4147693 11.646554 -4.549002 5.0372996 -7.8516197 -5.2492304 0.26788467 3.2933059 -0.20606971 0.9117103 1.0347228 2.5277505 2.8903587 -3.4578238 -1.5430942 3.6134956 1.8564512 -10.835167 8.646628 5.674726 3.0634332 7.976659 5.213149 -7.094364 -7.2538896 2.6593664 4.3653755 -0.16853449 2.43977 -1.2551917 3.5240319 -1.0709767 -1.4592724 7.2043967 2.753636 -0.2524693 6.5008693 -5.5328336 -5.268215 6.5200357 -4.7483163 -1.134609 0.05193735 -5.6528015 -4.8194275 4.944785 -6.3069515 -1.6410606 -2.3418872 5.753479 3.8607688 -3.147741 2.0687876 -0.15318662 -6.1609044 2.6659255 1.1678964 -4.653036 8.143513 7.7600293 -2.538989 1.2692605 4.448479 3.8219438 4.298014 4.199074 4.325514 -5.4622293 7.151605 0.7922473 -3.1772337 -1.4213903 2.5629365 0.82394373 2.7329962 -2.352247 3.396628 0.8402217 -10.942302 8.193735 1.4501708 1.8221073 11.5227785 2.3902483 -2.2848911 -6.080255 5.828697 -2.7837944 0.095623165 -0.44354826 3.192047 2.371728 2.9915967 2.029494 1.6636066 0.7884837 -0.97462505 -0.8502351 0.35964054 -2.2382984 3.7841415 3.0921218 -1.1142293 5.4308023 5.5601892 4.884115 6.9764385 5.775109 -2.9953175 9.829034 -2.12223 4.219328 2.5216463 -9.967897 -0.89023566 -5.5542617 -9.174221 -1.6599103 2.512836 -3.5980783 1.6503303 -0.6197114 5.0870557 10.353544 -1.1221703 -4.5150185 4.574873 5.8134236 -3.066144 2.2313817 -1.4012401 -0.20299399 5.8962126 -3.51675 -3.21745 2.0337908 -5.4743757 -3.1311152 5.252652 -1.6987511 -9.436131 -2.4323368 0.03206698 2.329464 10.223436 4.1878767 -1.3785727 4.2237616 2.0413775 -1.0299706 -0.53914297 -7.289463 -1.0847951 1.7417065 -8.043616 1.7234724 1.0423228 -2.2339952 -0.27898192 0.10175942 2.960645 1.4088026 -2.459864 -1.0534506 6.338656 2.7327247 5.647282 -8.146879 0.70600367 6.2220783 -2.5048425 -5.0229416 -2.067199 -0.11274153 -6.8843446 5.803979 3.6316764 1.9886148 0.77615607 -0.08603649 -3.771142 1.1745965 6.831017 -1.4350096 5.4813175 -5.8530912 1.8211207 -5.7674766 -3.2299232 8.883782 2.086756 -2.7406147	1-methyl-N,N-bis(trimethylsilyl)-5-[(trimethylsilyl)oxy]imidazol-2-amine is a member of the class of imidazoles that is 1-methylimidazole substituted by bis(trimethylsilyl)amino and trimethylsilyl groups at positions 2 and 5 respectively. It is a member of imidazoles, a silyl ether and a N-silyl compound.
161174	-2.5403366 4.2939973 -3.5883222 -0.63452816 3.0330534 -4.820346 -6.249639 0.8484871 -1.3273749 -1.717481 2.8970263 -3.1873815 0.49352047 3.183996 2.3830147 0.6303553 1.345897 1.5645373 -8.672729 3.482636 -3.3607142 -2.3995762 0.77658165 -3.4158995 0.26379928 -0.003683716 -2.371786 3.8795376 0.18726756 -3.3491626 -1.9810996 -1.3959955 4.7344875 2.7123616 0.44471228 4.751313 1.1301222 0.829825 0.8031469 -1.1061916 -1.729104 -1.4190168 0.28520316 -4.1535654 -1.3716525 -2.2426178 5.259509 -3.8607752 -0.32033268 2.4018755 3.2242234 0.42721143 5.280087 2.2799377 -0.47328088 0.78011817 -3.4834926 -3.6672509 -5.049148 -1.249112 -1.0506341 1.3068035 1.1417618 1.5150505 -2.8439307 2.1962998 -0.6359208 2.9627833 -3.229597 3.5241866 1.3710897 4.696973 -1.0454112 -2.203758 -1.3122308 -0.32019868 -2.31476 3.317058 6.9757986 7.6915994 2.4495766 -1.5098423 -0.0051436424 0.8576112 -2.0641723 -0.72720945 1.7037774 -0.8324103 5.1259966 -0.5308075 -1.2318915 -3.2929804 -0.85033846 1.589215 -0.078068376 2.144053 -2.519392 0.9734595 -5.623358 -0.082289256 0.10331747 -2.073358 -5.1135798 -2.3250399 3.871597 -0.18824261 1.4550172 -1.8807224 0.5342861 0.71660286 -0.73082966 -5.57965 -2.5853558 -1.8746067 4.8854127 -3.041506 3.7134204 1.6616929 -0.075823225 3.770802 2.6465187 -3.8877578 -4.898663 -0.047238618 4.8659325 -2.6878667 3.8489268 2.292364 0.35429412 1.6159135 3.9437478 -1.2893019 -5.906849 4.0798035 6.0599513 2.4953828 -1.1037215 -4.561991 1.731306 4.83735 -0.6348331 -0.93392366 0.2833304 1.4772692 6.017268 -5.3954163 -2.0206451 2.3019166 -6.0817857 0.8417407 6.3442836 -2.2111464 -8.458765 0.3987472 0.30500793 -0.73010427 5.8522763 -1.3041801 -1.932276 -5.865903 1.3029878 -0.30586734 -4.514261 -2.0726793 3.529303 -4.5403504 8.552998 2.898604 -1.7235172 -2.4024982 -2.7153695 -1.3935589 5.9101834 -2.8201644 3.8478396 -3.2972674 1.5058099 -2.5922723 -2.0241892 -0.22926505 4.979309 -0.32892528 -2.413957 -3.9016705 5.34289 -0.13288304 -6.0315647 3.1743968 -0.76305044 -0.80085754 7.313368 -0.2750479 -0.6060398 -1.0521086 -6.033568 -1.7532663 2.2965643 -3.3670034 -1.521775 -2.2591434 3.027457 -8.826494 3.641871 0.06548787 0.53528404 1.7251977 -0.73034155 -2.037036 4.3884554 0.09711307 -3.215963 8.205671 2.864681 1.9420339 4.7009463 0.45591956 -1.090121 1.775083 -3.1841016 -1.8611393 3.3766809 -8.275018 -3.341998 -1.8370945 -4.067129 -0.5233067 3.6219213 -6.9570847 3.4620109 -3.5678813 2.2235208 6.133615 2.520287 0.23638529 -1.2484732 0.035514124 0.65413344 0.4889437 0.44735843 2.2410655 0.27782142 -6.1944394 -2.6548958 2.1146975 -1.3240736 -2.6779633 3.9208374 0.7058317 -2.9107816 1.6644258 1.0896848 4.1155486 2.2852015 -1.7101347 -3.9289799 -1.0151337 3.0019011 -3.9347866 2.2861595 -4.4472904 -0.12122257 -0.75963444 -3.51035 3.014027 -4.3026533 -2.1856356 -0.19825 1.9411349 0.9221994 3.1462567 2.1681309 -1.5662187 0.71014005 6.81114 7.92085 -4.3756733 3.5440488 3.4735394 -1.8595259 -0.5715294 -4.7402797 -6.0977273 -3.49562 5.2120085 1.8464243 -2.0823665 3.2531028 -0.37533277 2.3276296 -3.0589023 1.4968697 2.0385647 2.754061 -4.085795 3.0547404 -0.6206774 1.7303358 3.0680394 -0.12781948 1.3680714	Aminopyrrolnitrin is a member of the class of pyrroles carrying chloro and 2-amino-3-chlorophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an androgen antagonist. It is an indole alkaloid, a member of monochlorobenzenes, a member of pyrroles and a substituted aniline.
486624	-0.8101877 4.7809854 -1.9943744 -2.5044203 0.8626597 -2.7212307 -7.916412 3.3728433 -3.1004748 2.3939605 7.0525103 -8.925004 0.2590438 11.399917 2.9027498 -2.3457925 3.7243536 1.4325788 -10.238139 3.75316 -4.397994 -1.1713303 -0.28653744 -5.62371 -0.9412052 0.00780873 -1.3805292 7.131203 -3.8787282 -4.530858 0.9213747 -0.31605265 2.8707852 4.2709618 0.90700626 3.7166 0.9071241 3.708783 -0.3727095 -0.20793039 -0.9204402 1.2663405 0.4315396 -4.374312 -1.6672319 -1.5083804 6.8856196 -3.852381 2.4280982 1.6139694 4.9769144 -0.95080924 3.2982216 4.343654 -2.0598364 -1.8315015 -1.5324433 -5.712982 -4.587792 -2.2960231 -1.6728326 -2.2776968 -1.1640018 4.083704 -0.74013144 -0.3982019 -1.2593676 -0.19311166 -0.6460925 2.3160193 0.6349932 -0.97783697 -2.6992147 0.22359812 -2.282553 -0.58256376 -3.0941868 7.1329713 6.1343007 6.6304975 0.2991203 -3.076232 1.3643703 2.2163463 -1.617473 0.371602 1.4291171 -1.5049706 8.369996 -4.0651197 -2.4250052 -3.3492627 1.4595585 -1.0061564 1.330123 2.9266737 0.5065886 0.7361255 -1.7332786 2.2452471 -2.2716885 -3.3970406 -5.171974 -0.9802841 1.0391543 2.226019 2.7353337 -3.6379237 0.3957634 3.4693232 -2.578676 -1.5892467 -5.492646 -3.4711063 6.1634197 -3.2633905 2.4936552 2.3686855 3.032909 5.2999506 3.7231193 -0.5423591 -5.65202 0.22378324 6.188677 -6.8824434 6.545013 5.054489 0.50574756 3.479058 6.2921457 0.14787899 -7.691402 1.8252614 8.422098 2.5858004 -0.6909668 -2.6319718 3.426919 6.5333266 -3.766395 -0.22658017 -1.4706975 3.6926036 8.415771 -6.8123507 -2.721619 3.2425034 -5.835608 1.9325894 7.1619344 -2.4904501 -11.088133 2.280312 -2.0807352 -0.3743006 3.7285168 2.6080632 3.4270158 -6.200954 -2.9061987 -0.08638392 -5.987169 -3.4139528 6.361278 -4.532362 8.019269 4.8375506 -2.1708493 -0.6859419 1.0747284 0.077376604 5.1764355 -1.3087424 2.0830593 -2.3984904 3.3356936 0.94594246 -4.6913867 -1.5050008 5.734961 -0.2283555 -2.7563503 -1.6717 4.5130424 -1.2355508 -4.334638 3.6526148 -1.2290831 0.64721423 6.2599225 -0.55399764 -0.96859854 -1.757701 -3.0619118 -1.9614561 -1.0047092 -1.8134295 -0.07560335 -0.61140966 2.9228 -6.0817795 0.47094688 1.8079814 -0.34408543 2.8808897 -0.47037694 -1.826844 6.240962 2.260186 -1.9138343 5.3762183 3.1220255 2.4771302 3.850228 1.9373335 -1.3868656 3.6368701 -1.428284 -2.2306588 1.4525554 -8.662562 -6.0954003 -2.8413124 -7.702434 0.48906004 5.7950983 -3.9611886 1.1254166 -3.4327965 0.89140534 6.9671483 0.8270024 -3.6127203 -1.746923 0.69493496 -0.036975242 0.79596627 1.7092382 -0.02186266 1.0333015 -6.537875 -2.7837932 -0.5361709 1.230251 -0.6391046 5.427538 1.1260991 -3.8530433 2.047885 2.2628198 2.6971242 5.883097 -1.03927 -3.8217416 -0.8388314 2.4717534 -4.4109898 -0.5533632 -6.680599 0.42464507 -3.1380103 -6.1104054 4.008573 -4.085506 1.3990239 -3.0267408 -0.7628385 0.94605875 3.9153912 2.2760592 -3.2628877 1.3686314 6.33438 9.126759 -2.857994 2.6460922 3.3745372 1.4603786 -1.3205018 -6.239963 -5.995094 -5.1733947 4.509546 4.446852 -1.6935462 4.086436 -1.1833656 3.1011965 -0.013347834 2.4942195 2.6233668 7.5321693 -4.0730515 3.0121508 -4.0205626 0.36263835 2.1229331 0.58883953 3.4317842	N-butylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a butyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a member of beta-carbolines and a semisynthetic derivative. It derives from a harmine.
5281700	-4.4816957 2.5389006 -2.1703124 -1.6313516 -0.22542791 -8.120245 -6.326302 0.34603572 0.33197248 0.57817984 9.810595 -9.89904 -0.16564937 16.289005 8.035906 -0.04493101 6.1731677 -0.23179014 -14.661325 7.5762005 -3.1449935 -5.1539197 1.5520239 -5.6906605 0.007109031 -1.9799659 -2.0895386 11.087989 -2.6266465 -1.9826996 1.7679818 -0.81184363 5.513539 4.9516835 1.8533695 5.342404 -0.23934495 2.2216678 1.8465062 -2.8461971 0.37053722 3.8279927 -2.5445933 -8.709279 4.191579 -6.15564 8.93887 -6.899416 3.88309 6.951039 7.015711 -1.5228258 3.8941882 5.359405 -1.0790408 2.5312836 -5.791881 -5.156108 -5.1667337 -3.1362207 -3.7484949 -2.7665782 -3.8927312 3.9375622 0.16735333 -2.5830128 1.622437 1.635715 0.1023258 5.6942606 2.7971506 -2.7990117 -0.78503597 2.4790492 -2.7935207 -4.056104 -8.342665 13.261904 8.825794 9.217145 -1.0341747 -6.385495 -0.20479557 -0.7081496 1.5700672 -1.1981153 -2.7544491 -4.62996 12.77531 -4.094152 -3.2303567 -7.076404 1.4449778 -0.1998521 4.0115285 2.2127707 3.0676343 0.03881912 -2.5454235 -0.20581989 -0.6196362 -8.672931 -8.081779 -3.5613585 4.9754333 4.0273585 0.7593555 -7.7222157 3.3092973 0.113043465 -5.5930543 -2.1317084 -5.677551 -0.6763472 8.492815 -3.794141 1.319618 -1.330114 3.161994 6.098305 5.2985234 0.7340739 -4.9661894 -1.8532405 9.082677 -8.8666725 6.7649374 4.9747005 -7.1622744 3.0275986 3.7775626 2.0776277 -9.634362 2.9548452 11.244817 6.040568 -2.0506046 -3.2517066 3.5034275 9.248493 -4.380908 -2.4986506 -4.054947 5.2180595 11.677801 -7.751583 -1.4160275 0.9579153 -6.1447735 1.0753794 9.051037 -3.2216623 -15.884719 4.0895376 -4.265998 4.5613775 6.9819245 1.0121887 1.8666412 -9.03393 -5.438793 1.0524666 -2.3253324 -3.7769508 12.141484 -4.5420346 12.368518 7.6817594 -3.6412284 -4.2998533 2.7477486 3.5409808 6.380002 -2.598114 2.3885965 -1.8307655 5.0562186 1.7368257 -5.3828936 1.8519676 4.848192 -1.50317 -8.008543 -4.068924 4.393463 -3.2213855 -7.1626925 4.683974 0.60726094 1.3407004 3.671339 -2.4350512 1.9482303 -0.3649074 -6.187879 -0.9071674 3.3417711 -3.7726436 -1.19828 -1.8280313 1.9878936 -7.7329726 2.99015 3.6246727 0.40096274 0.038143642 -2.2587342 -0.9537614 5.439187 2.6773322 -4.198666 6.0658007 0.20755748 -0.4674883 4.2533 1.7612716 -1.528797 7.0410457 -0.9426439 -3.7984383 3.3851607 -9.529424 -5.93405 -0.8940777 -6.7031918 -2.3364432 9.949099 -2.9992685 2.406952 -5.611725 4.772472 10.454089 1.4302843 -2.9943538 -3.9133308 0.0004614126 -2.950667 0.1230305 -1.2509702 -2.8445227 0.39989984 -6.113735 -4.3542466 -0.92272794 2.252151 -1.3584539 5.015645 -1.1567549 -2.8693526 1.8383554 -1.2121649 5.2181487 6.8526483 -0.2842273 -4.5138154 -1.2942097 2.125597 -7.649179 2.3320897 -6.147656 -2.130488 -6.1264915 -5.843662 5.630138 -6.8224664 0.08182469 -2.3125446 1.43367 0.21570054 5.644719 5.3263607 -4.7417846 0.19211683 10.637382 11.554251 -2.2524269 6.127052 5.4272156 4.3562946 -1.4031894 -11.85007 -7.869701 -9.272996 8.35038 6.9118977 -5.957386 5.4205313 -0.06650314 7.6037784 1.0595658 0.9145082 1.179831 10.16596 -3.6965916 2.9748962 -4.8801255 0.4685343 -1.5429554 2.701131 6.4667006	Tambulin is a member of the class of flavonols that is flavonol substituted by an additional hydroxy group at position 5 and methoxy groups at positions 7, 8 and 4' respectively. It has a role as a plant metabolite. It is a trimethoxyflavone, a member of flavonols and a dihydroxyflavone. It derives from a flavonol.
5491408	-3.6177783 4.4963703 0.39206377 -3.0014164 0.7157588 -17.317947 -3.2858796 2.8461769 7.152594 1.8088685 8.128984 -12.125176 -4.627743 16.647242 11.265444 0.018331721 9.770523 -4.087432 -23.837631 10.228763 -6.202855 -14.435729 -3.5961168 -8.029384 -0.7225312 0.21483645 0.2945455 10.510426 -2.3357022 -3.627066 0.20077625 -1.0932316 6.7554975 7.6188216 8.64248 3.978141 -2.146642 6.13669 3.2158215 -2.9994965 -5.9246197 1.8264232 -3.2227283 -7.9738894 3.2094862 -0.65960366 8.423006 -1.3947148 3.7346811 18.512436 8.352752 -1.0295423 6.388375 5.0635185 4.045748 4.1476393 -9.805439 0.005543839 -3.9305594 -2.955556 -2.480909 -6.9537406 -1.611893 2.9568725 -2.8908653 -2.5278254 3.1398134 4.811211 -3.2401135 2.7611299 5.73315 -1.0111418 -3.9912546 2.8235056 -3.1396074 -9.074417 -13.714358 17.563107 8.67515 8.529521 -1.8848407 -8.549838 -2.6878846 0.74880654 3.8191977 -1.2017417 2.7574575 -1.5834637 14.154225 -6.555976 -1.6288906 -8.198455 -1.4276725 0.21618246 2.610586 -1.046647 5.6698575 2.3862088 -5.6551375 -0.37288332 4.7367935 -9.642622 -14.459685 -1.9644221 10.390953 3.5607598 -0.93904054 -2.2593267 3.9797602 -2.348698 -8.697788 1.9294935 0.33962083 -0.66196597 14.282331 -9.264845 -2.3150449 -1.6702979 7.9157786 12.521073 10.016804 2.188407 -11.689819 -5.265792 10.706347 -14.321274 11.048523 8.675889 -12.772262 5.1769853 1.5996231 3.2368462 -13.128095 5.25525 21.7469 9.181444 0.6054169 -6.2844768 11.054514 14.699412 -8.031016 -3.0638885 -0.7969499 8.265867 20.40906 -9.752412 -5.123158 6.3821373 -11.7326975 1.1070915 13.632779 -1.4770362 -20.337387 4.518844 -5.9267187 7.160148 15.004609 5.624003 6.688854 -10.581289 -10.065007 1.7091472 -4.408662 -4.88785 13.512602 -4.6720057 24.253315 7.4397736 -4.732855 -5.386168 2.8781576 7.7221785 10.82455 -5.009197 -0.042400476 0.701881 9.3138685 5.4492025 -4.863344 4.781569 -1.2930923 -2.415756 -15.115492 -4.2933536 4.7701106 -5.202048 -3.834827 0.58098125 0.44891033 1.692264 8.608472 1.8030673 2.0499792 4.687697 -8.52837 3.088511 4.909279 -2.3196762 -2.223269 -2.735325 2.659579 -9.375386 5.50177 8.257182 -0.32019538 -2.254033 -3.5167134 -2.1673698 4.056285 5.0574665 -1.6655239 5.7035775 -4.2192154 -2.2646635 2.0007885 3.8392272 -1.9838405 5.5632477 0.3818998 -7.6667666 0.3304626 -9.13435 -5.1425595 2.1600535 -7.3004327 -6.95247 4.652584 -2.5133963 4.638363 -5.3940673 5.220568 9.920874 4.4670978 -0.7673584 -7.0417943 -0.75871825 2.504244 1.1255457 -5.951927 -6.228736 -0.71824914 -8.289958 -6.6932535 -0.49136624 7.6284204 -0.24290854 3.804006 -3.6870883 -2.8431904 1.1783385 2.3969324 8.299447 0.40795517 3.6121216 -0.6560938 2.445785 2.7084486 -13.849979 -0.61798924 -4.986659 -3.2098272 -9.189106 -4.011992 5.3403134 -7.9859924 -1.4335396 3.5457094 2.2147987 4.769582 5.361126 6.0046024 -2.6258721 -0.9577137 13.637484 16.063581 5.6703224 5.247338 2.3911157 5.814473 0.4994917 -9.141762 -8.583465 -4.979042 5.604693 11.243297 -10.511436 0.6598264 -1.752626 13.788749 4.9025574 1.7041909 -1.6501796 14.717347 -1.9102689 4.323084 -10.860386 2.9283988 -5.163867 6.5288057 4.7832184	Myricetin 3-O-beta-D-galactopyranoside is a glycosyloxyflavone that is myricetin with a beta-D-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-D-galactose and a myricetin.
10077130	2.6223114 10.912717 -3.4650993 -4.845175 0.50558835 -10.763361 -13.433482 3.4932742 -3.9009957 8.31515 8.697269 -7.271409 -0.16095236 13.451448 2.4260175 -0.3728863 8.942087 -0.45928705 -16.179636 10.023569 -9.215157 -6.8607664 -6.1569343 -8.444254 -7.0535693 0.32746556 2.4029598 13.857135 -1.6696211 -6.5326114 1.923541 -0.31565845 1.2394574 8.423132 9.867007 2.1260204 3.2914293 5.570623 -2.1614141 -3.0724492 -7.1535096 5.4485154 5.5997515 -2.2632823 -3.5797372 -7.8790364 7.951597 -3.5041463 -0.10986173 7.2838025 10.567968 -1.5063591 7.2464714 1.423558 1.355368 0.35470948 -2.514914 -1.1581556 -5.1095414 -1.3122526 1.7819109 -2.8391623 -2.4715526 9.047944 -1.2540501 1.7269813 2.367604 2.2601347 3.7786188 -1.415273 -2.693943 4.679413 -6.6874523 1.7170738 -0.9604206 -3.7655365 -10.635758 13.5987425 7.5278273 7.9369216 -2.7937784 -3.5900779 2.3832939 4.999465 1.2673985 -6.6767273 3.2323534 -3.9740288 17.138922 -7.4700212 -2.3626974 -6.4853864 -0.079920575 2.2813835 -3.325976 2.224781 0.8080248 -0.7990215 -4.448127 -1.1125567 1.4000819 -7.982567 -9.463666 -2.3376985 7.4976196 4.6128454 -3.974087 -6.858624 -3.5823512 9.185784 -8.6102 -3.5142083 -1.5429138 -4.1472583 9.864258 -8.865143 1.1421286 6.2641153 6.232728 7.287207 5.590318 -2.0457044 -7.2434387 -2.6847367 13.381242 -14.524431 15.240404 8.273178 -3.8463418 6.7461348 8.6034 2.1404417 -14.133872 7.934599 14.05765 4.3447595 2.0057933 -2.4010909 6.1027465 10.411781 -2.074707 0.8307276 -0.04014919 6.373404 11.01875 -9.434273 -5.2227516 8.542726 -12.40112 2.092354 7.556924 -4.1451173 -13.378006 3.8898706 -1.3231709 -3.0706165 8.776851 4.876464 7.578088 -10.707236 -10.691876 -0.39167237 -8.11064 -4.395803 1.3851188 -5.390935 17.565302 7.9345617 -7.5751395 -3.4321191 -1.5000238 2.375695 9.627611 0.3237651 0.7769523 -5.4158783 6.975686 5.3251743 -4.5356107 2.8292477 5.3178296 3.1950905 -8.823805 -1.9918243 6.6723223 -1.2829381 -5.670944 -0.97716147 0.6999709 1.9099817 11.787727 2.0338497 2.448437 -3.5333986 -1.6300042 -0.5515146 5.173832 0.16213453 1.919338 4.409375 5.0340996 -7.0894504 2.7087004 6.8414474 2.511793 5.12646 -0.63765645 -3.1438925 6.8517084 5.462235 0.9882242 5.1062655 3.163911 -0.46863362 5.454256 7.193827 -0.5943629 -1.3532741 -3.695622 -3.593631 4.1808558 -11.529513 -9.768871 -1.6433293 -8.619245 -2.232318 0.9562171 -2.3670576 0.4212853 -0.6703502 1.5652487 7.150704 6.1363406 -3.2178626 -2.1699462 3.167721 0.83350873 2.1727521 -0.6879016 -4.8276863 -2.4788415 -8.050196 -5.2616334 1.1942909 -0.4926994 -1.9704692 5.2376285 0.7985527 -6.1413364 -2.4708815 6.562298 6.8015895 4.293572 0.9962432 -3.5206828 3.6024153 8.444079 -8.382 -2.441236 -5.0399694 -4.6196856 -1.7282332 -9.661752 1.0124451 -9.8434725 -2.9007497 -0.4219426 -1.503756 5.1608343 5.238403 0.58400655 -3.9622557 1.5436908 6.449209 15.119857 -3.8819427 1.0685667 0.8133509 0.54660386 -2.4356651 -12.193096 -7.2907467 -2.8275895 9.831023 4.1947155 -6.431954 -2.2425811 -5.0621524 8.865679 2.0275624 1.404796 -1.826568 14.070191 -3.5171087 2.1724102 -11.815641 2.5022786 -0.18963803 -0.35352686 9.073245	Vorapaxar is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a protease-activated receptor-1 antagonist, a platelet aggregation inhibitor and a cardiovascular drug. It is a member of pyridines, a carbamate ester, an organofluorine compound, a naphthofuran and a lactone. It is a conjugate base of a vorapaxar(1+).
6946826	-1.3098192 3.9313197 -1.8247048 -3.2762554 1.4938334 -4.888935 -6.9375596 2.649196 -0.64168257 -0.43735084 4.7790046 -4.412943 -0.23338065 4.257518 2.1001132 -0.5934178 0.66078126 0.02975081 -8.793591 2.9470727 -5.4990525 -3.366954 -0.21150833 -4.3599834 -0.0055962503 -0.01895037 -1.312365 4.799483 -0.3192943 -4.0448956 -1.4741117 -2.8559413 4.3508377 3.7406883 0.1675667 4.417639 2.5463543 1.9106423 2.096505 0.17990513 -3.6818879 -0.4657795 1.0044818 -4.048067 -1.4826849 -1.356575 5.7971888 -4.6547356 -1.0560039 2.0996025 5.2323766 0.20209357 4.750854 3.6853213 1.2181203 1.3006767 -3.268531 -3.4295886 -4.503481 -0.3697917 -0.71229756 0.45957038 -0.007135242 1.198195 -2.1248212 1.6234947 1.0781753 2.1410525 -1.1919942 2.5916948 1.5943227 2.815992 -1.3148246 -2.3146844 -3.174363 -0.06412795 -2.520054 3.0059216 6.0267982 5.5698524 1.5882311 -3.4611883 0.5655252 -0.5746954 -0.6409396 -0.2726617 -0.62677884 1.3720742 4.922427 -0.8352454 -1.9476947 -3.7840352 -0.4521475 1.7289679 -0.10362375 2.007802 -1.1668224 1.5432996 -5.677822 0.10601973 0.5257677 -3.0110562 -4.5658455 -1.8253902 1.0245594 -0.5560055 0.23588155 -2.2338953 0.6112475 1.9790182 -1.7382371 -3.6965563 -2.6221535 -2.6954937 4.2022104 -1.600421 3.5557022 1.6176925 1.1547892 3.253539 3.2427936 -4.7958174 -4.8907604 -2.2123716 4.2400036 -2.6926224 5.3210106 2.8845274 0.6968578 0.35477245 3.1332932 -0.20289281 -7.2397156 3.931063 6.223785 4.035776 -0.4770882 -3.3953328 3.9086552 4.270088 0.4175881 -1.1630219 -0.508091 1.9729234 5.3995986 -6.6114883 -2.008514 3.1273806 -5.0933924 -0.4783907 5.0605664 -1.7695601 -7.247488 -0.34414482 0.34765196 -0.59024084 4.9977565 -0.72827846 -1.5520056 -4.0733933 -0.18126807 -0.5274947 -4.438531 -1.8536385 2.8654706 -6.1821012 8.981536 2.9324307 -3.0768814 -1.4734347 -1.7892058 -1.8080099 6.3958397 -2.50828 3.1773238 -3.312371 2.0978098 -2.0959678 -0.9864437 -0.027570568 4.6133904 0.48063958 -2.6769252 -2.1857386 3.815891 -0.63054794 -6.6306 3.0168924 -1.905102 -0.1059698 8.653867 0.23560712 -0.8173221 -1.1224809 -5.037832 -2.6840231 0.98605543 -3.1279726 -1.2900931 -2.984341 1.6718171 -6.4382186 2.478011 2.7930226 -0.5766152 1.6597966 0.2213284 -1.7521967 5.18538 2.2384357 -2.5344813 5.17438 2.7198865 3.086236 4.506982 1.2626361 -2.4909346 0.8293823 -1.6645428 -0.21624017 3.6185243 -7.626093 -5.742986 -1.3288795 -3.8420026 -0.4881165 4.552899 -5.4742336 1.8220764 -4.0730734 1.9956717 6.737786 1.6173799 -1.6135427 -0.9627183 0.7350174 0.5752967 0.1439619 0.62621295 2.0249481 1.1513208 -4.9795804 -2.441829 1.7498502 -0.6200409 -1.7330903 4.773498 2.0600815 -3.8370504 -0.56053257 2.424426 3.906635 3.417261 -2.160294 -4.4500337 -0.6239803 2.9334087 -1.6086712 1.6561098 -5.3897195 -0.49725503 -1.0169436 -2.8880875 3.5997336 -5.1189547 -0.98375374 -2.3731298 0.8558134 0.8638863 2.7172036 2.5218203 -1.6133647 2.6063929 7.3060484 7.7390137 -5.1746035 3.2466428 4.109702 -2.4259126 -0.209198 -5.4465413 -4.5884132 -2.101932 4.0733094 1.7984319 -0.9916324 3.2255647 -1.8859038 1.1641493 -2.5152152 3.09961 2.9729025 1.913274 -4.1879582 2.5245364 -1.1887647 1.1609132 2.4255688 0.09674573 1.806693	Quinclorac(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinclorac. The major species at pH 7.3. It is a conjugate base of a quinclorac.
8130	0.57809037 1.5248663 0.15991616 -1.2437294 0.15194067 -0.9996283 -1.1456045 1.9761829 -2.8289685 2.3964467 2.8829691 -2.642753 1.1317434 0.13876216 -0.37775853 -1.612115 0.8822062 1.7471493 -3.6575952 -0.36475933 -1.4641688 -1.2027919 0.10900873 -3.2956336 -1.120788 1.6774204 0.2130126 3.4105194 -1.6665161 -2.30084 0.020302147 -1.755168 -0.5619808 2.2723222 3.2637203 2.7712443 -0.848708 3.7945712 -0.50026417 2.1824925 -0.1964231 -3.267282 -0.036132697 -0.82896924 -2.9788103 1.1979388 0.2676671 0.35712656 -0.12989378 1.7568547 2.182522 0.9317216 2.3570433 1.4154581 0.74357796 -1.7955365 -0.21084009 -1.096235 -0.14703324 -0.97982115 -0.51283735 -2.8716717 0.45437616 4.1773777 1.4152156 0.82436615 -0.066434555 -0.39866248 1.7836428 -1.7229528 0.35054135 -0.5553851 -1.6999743 1.5376569 -0.45996562 0.50513947 -0.3171166 1.9570928 0.6938406 0.5884422 -2.126999 -0.5349749 0.61959743 2.6088467 0.09775533 -0.25640887 0.7414807 0.03525939 3.1131566 -2.0093613 0.83950734 2.7247143 2.0497746 -0.48715717 -0.106600136 -0.34338528 0.4076879 -0.18736814 2.1967099 1.129528 1.3917998 1.2515794 -1.6167436 -0.15556058 -2.6435285 1.8138286 0.5705704 0.34169123 1.1909608 2.2504053 -2.2341251 0.78389966 -3.4009964 -1.0793666 -0.3179096 0.030871108 -0.37241483 1.8567848 1.8542697 2.9985118 3.589587 1.3480939 -0.76498365 -0.58085406 1.1680646 -4.999097 2.571747 3.0173373 -0.058864743 1.9272149 3.7948265 -1.8902802 -1.8812425 1.4195967 1.7586491 -0.84849775 1.6394233 0.60544515 4.2697034 1.0747832 -1.8331116 0.37492272 -0.16136096 1.7798414 2.7357395 -4.0491815 -1.4306266 3.1232276 -2.859523 0.19346967 0.44928125 -0.18397176 -3.195511 0.6925893 -0.9493797 0.50146526 1.6307948 2.2976165 4.5737934 -0.7253291 -3.5463986 1.8988695 -1.4649862 -2.2457485 2.6505187 0.0928158 1.0282398 3.1588752 -1.9461166 1.6613859 1.4174134 3.5325603 -0.59282076 0.6216085 -1.0489267 -0.11769435 3.9115896 1.2907214 -3.175107 -3.813331 0.3883881 0.45778328 -1.4097626 0.47551763 2.3985858 0.816172 -0.99833447 0.02472452 1.3884187 1.7705116 0.43748507 4.182878 -0.26826605 -0.095761046 0.06060703 0.8733818 0.9545636 1.8697722 1.6697443 0.9537864 -1.9445401 -0.54452527 1.1807835 0.9527648 0.33813682 -1.115588 0.1887684 0.35649228 0.46555528 0.36355537 -1.6972008 0.4292651 2.2296028 -3.3991413 0.39802253 -1.4856073 -0.99571943 -1.074571 2.1443126 -1.5581098 -1.5947958 2.5617244 -1.8291675 1.8708642 -4.7917953 1.3414007 -1.7541701 -0.4171639 -2.199756 1.5222405 -0.057865635 0.11132653 -1.0608584 -1.2560718 0.5398657 0.20833832 2.9660678 -1.1381 -1.3884941 -0.50003874 -1.1629068 -0.4974087 1.4963943 -0.6274788 0.5380993 1.1877254 0.45182437 -0.04865393 -1.6098654 2.9128594 1.902149 -0.34405407 -0.011607014 1.2305449 0.9821266 -1.6450949 2.3438246 -1.9892083 -1.7943692 -1.0025737 0.7687075 -1.6204427 -1.3409141 -2.1222715 1.1556063 0.68097323 1.1745843 -1.8781135 2.9401228 -0.096232444 -1.4809936 -1.9216108 0.018460512 0.57330626 -0.24913162 2.8009129 -0.47324786 -0.39340413 2.7412302 -1.4642292 -2.7309208 0.017767891 -1.5401579 -0.17092055 3.0081105 1.1964872 0.6645258 -0.9851401 2.4217756 2.7419755 2.1136389 0.70040697 1.938436 -0.3795326 0.63391316 -1.4216574 1.1084664 0.21135563 0.86818147 1.2384188	Heptanal is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde.
13786989	4.300236 8.450972 0.91297406 -5.8939266 -2.1332955 -5.5688057 -5.9149027 2.926286 -9.151523 6.796999 10.259041 -6.557392 4.5646963 2.34288 1.8707504 -4.174144 5.1697063 5.3093424 -12.640519 3.074693 -2.22566 -3.5091212 0.0037246644 -9.597647 -5.6070037 5.09512 3.9583032 11.324536 -5.70485 -6.5700035 -0.49336255 -4.4288697 -3.2485838 5.324271 12.322355 7.70898 -0.34396598 7.809348 -0.6072803 5.3272414 1.4314718 -6.953695 -0.95478296 -0.7222692 -8.396727 3.512879 -0.6256851 1.7926899 -2.5416882 3.1350594 7.148927 5.724908 6.0353756 5.919883 1.3013649 -4.991196 -1.7676301 1.0076314 1.6705422 -5.1105766 0.6740815 -9.100688 -0.41096452 10.876933 2.7095 0.81637365 2.418826 -0.62136596 4.6511636 -8.230799 5.18914 -0.9482788 -5.5010977 1.5673717 -1.4909941 2.7187154 -4.1971073 7.654448 3.9017706 2.9656997 -4.3709083 0.5649764 2.5507598 10.183268 1.572181 -1.9596931 -2.1494083 -0.5297537 10.392012 -6.748165 2.9004622 3.064487 7.5362463 -2.0608573 -1.2951673 0.9138492 -0.95994586 0.30937266 0.75239104 3.38223 4.407906 0.73720235 -6.009134 -2.3732336 -5.99736 5.82893 -2.1144779 2.1332085 3.993038 6.1494064 -4.99707 0.62872636 -10.860472 -5.138836 -1.457363 0.840887 -6.874605 7.4812465 5.657702 9.700582 11.837364 0.80563706 2.5940692 1.5132829 7.5544424 -16.264032 8.33145 11.920795 -4.8454103 8.172347 9.78206 -5.6848145 -4.3281603 2.0368438 7.7971573 -5.553107 2.4314442 0.5065866 12.305994 3.2400928 -2.89084 0.8636642 2.7641404 5.2867885 8.549092 -14.921763 -4.3198137 8.192433 -7.371345 -1.0657662 -1.4943666 -2.665442 -10.134781 3.530234 -0.90461296 0.29126027 0.30752364 9.002226 13.48827 -2.4478798 -10.67765 6.5769153 -0.4198702 -5.2841682 8.374287 0.6908635 3.6347716 9.401485 -3.0017166 5.307017 -0.11174806 8.873035 -0.8010397 2.8672202 -2.2385108 2.9545953 12.212952 3.6963754 -6.700608 -6.2045608 1.6616473 1.6887689 -6.940425 -0.065024234 7.0613446 3.6705723 -4.705327 -2.0465071 4.0176206 6.827553 2.7968316 11.156951 1.0064108 -3.2659485 3.5954282 5.677117 6.5433664 3.6062534 6.1253123 1.9886951 0.17395034 2.061177 1.6384996 -0.28279662 2.7189798 -4.691156 1.091993 -5.033985 4.1155257 -2.2261882 -2.0040166 3.0904143 6.9333496 -8.572887 4.524226 -3.854348 -0.24154045 -6.3796835 6.5943456 -4.0811048 -3.2439399 8.885175 -5.1032276 4.594867 -14.927571 4.360044 -7.6366777 0.11996864 -4.154397 6.0090003 4.037934 1.8235583 -0.25301617 -4.4256253 3.0437534 -1.6999801 7.671483 -3.3919744 -7.180098 -7.205595 -3.604855 -1.8092982 1.9072871 -3.4731789 1.1306239 4.804866 -2.7036743 -0.54769725 -4.806112 9.897631 8.151923 1.3910131 -0.70724064 2.783234 3.0045838 -5.799203 9.726538 -2.3329296 -8.401613 -5.0892706 4.686301 -5.519284 -3.973064 -4.0895677 2.141141 3.3535073 7.9559426 -3.9255617 7.8647585 -2.7073774 -4.3539753 -2.330801 -0.0657295 2.1121225 -0.57880414 11.677722 -1.3891664 1.7656802 6.5866566 -4.813381 -7.7550144 6.0046296 -3.1270776 2.0433435 7.4929295 6.119622 0.6636585 -2.8751795 7.6519957 7.356863 5.791859 1.5369927 4.913967 -1.7732517 2.3842225 -1.8292562 2.0109565 1.8674308 2.6110177 2.1978621	(5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid is the (5Z,8Z,10E,14Z)-stereoisomer of 12-HETE. It has a role as a mouse metabolite. It is a conjugate acid of a 12-HETE(1-).
71627267	7.045554 11.204593 5.2682157 -12.985364 2.7083254 -10.853881 -6.2462816 11.75574 -8.446913 7.6256557 13.477185 -13.376057 2.9868808 -5.5551896 -3.131028 -8.956148 -0.8970891 11.614865 -17.613525 -0.7389877 -10.470305 -6.285345 -0.31626475 -22.00738 -6.9430156 12.520267 0.22640221 16.211187 -11.921705 -10.963756 0.7220221 -9.553165 -3.071748 10.241113 14.848303 10.662348 -7.6043177 25.10333 -3.5385 12.15656 -5.754297 -14.988649 -2.3009908 -7.2456656 -18.77966 1.2521341 -2.7591822 5.776146 -3.107051 9.681879 16.427835 6.328356 11.894302 10.535417 10.391549 -13.962094 2.2490678 -3.7197635 -1.9600399 -6.343357 -2.28123 -19.595665 1.5124211 22.971867 11.033704 2.336797 0.46630245 -3.2954922 9.956017 -4.4250216 -0.03711426 -1.5450517 -10.709546 10.553985 -4.5492983 1.4200782 -5.474641 11.560317 3.7527962 3.5828674 -11.63328 -4.254497 0.030122228 11.350368 3.2698557 -0.18750274 8.260276 7.866707 22.654964 -11.828745 4.483365 11.014007 11.518958 -3.1204154 -1.3302643 -1.4230653 7.2437563 -1.4990958 11.844559 12.361305 11.325077 8.734068 -9.772838 -1.9471252 -18.794615 7.6880455 3.6546297 -0.54183346 7.711496 17.79134 -9.307347 7.7738466 -15.571855 -2.568207 3.8356571 1.7923794 -4.9778676 5.2436976 12.403663 15.531044 23.460999 4.953568 -13.511352 -1.2970963 9.040982 -29.228134 15.526808 22.05377 3.1839087 14.455565 21.02318 -12.242536 -8.552267 9.216082 15.058113 -3.8974884 10.028741 5.501133 24.981964 1.6984664 -11.217859 1.411261 -0.7535926 8.934241 21.151106 -28.918833 -7.434412 21.928883 -15.774491 2.672157 6.4467382 1.213486 -14.639574 2.9568028 -8.517576 7.6117926 11.48669 20.893656 28.380003 -2.5196676 -20.07335 5.5449777 -11.599827 -13.924615 14.251232 -0.150675 11.867387 17.208357 -12.358109 13.745396 10.036889 17.072954 -2.2952204 1.7749113 -5.1119723 -2.2113743 26.290586 9.533207 -18.30178 -22.4114 1.9032884 3.538687 -9.2021475 1.8522068 11.996335 7.7499733 -3.2447577 1.5792061 10.0755625 15.521128 3.588752 25.937153 -3.365548 -1.0950643 -2.2623115 1.6700549 4.734603 12.164341 6.7682858 3.2459793 -15.289735 -2.2210221 7.8399963 8.385989 4.5127215 -11.5404825 2.1027317 1.2902355 2.377704 4.122094 -9.291272 -2.0337958 9.1605015 -16.814678 -0.36160165 -2.4722784 -10.567297 -3.4485676 19.74217 -5.053369 -7.4831505 11.019604 -11.339297 9.911687 -33.28189 3.1175292 -9.214714 0.5888355 -12.285629 11.702825 1.9401603 6.031724 -9.6710615 -10.037447 2.7573328 1.2879885 23.63271 -1.8903948 -8.533655 0.09522246 -0.7746923 -4.3320217 6.1502423 -6.2805033 7.263989 5.9894266 3.852918 -2.9713912 -5.6138024 14.798682 11.542912 -2.4705777 -2.128783 1.3793387 3.6614938 -4.8398457 11.461079 -15.006838 -11.830966 -7.7542396 4.718512 -10.144086 -0.07796058 -8.707507 12.178919 -1.154832 0.109291926 -11.1620655 14.011936 -7.166734 -9.307089 -5.43931 5.3316956 3.1925519 3.751436 22.823853 -6.668932 -11.260003 13.529152 -6.343381 -7.4641814 -2.5380561 -8.263419 -4.393727 16.207945 7.449443 4.340464 -5.89639 11.169039 9.818022 16.85891 5.3494983 11.581519 -1.7957996 8.62525 -12.066696 7.9948316 0.6554535 7.6141415 10.687904	1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate.
42615250	-0.38229442 4.0628715 -3.7596464 -2.21001 -0.02591616 -6.702846 -4.3354597 1.8651853 -4.0816483 3.6837096 2.4941335 -8.621705 0.17382659 -2.115941 -1.7114369 -2.0892115 -0.021157533 -2.03398 -8.819489 2.905126 -3.3443625 -2.4019403 -1.959244 -4.2519665 -1.1518885 1.7449646 -0.19261748 2.7241547 -3.433579 -5.068919 -0.36518818 -0.38377145 0.17291105 4.360065 2.6033392 0.72073895 -4.4840927 2.4511926 0.55514145 4.082305 -3.7057538 0.4040786 -2.4367013 -0.35539502 -5.782408 -0.337842 -1.5560097 0.5372237 -3.483922 3.167577 2.0471044 1.0796145 -0.06427607 1.9162186 2.228368 0.2846453 -0.16378982 -0.027293578 -1.7527721 -3.2694957 0.7546393 -4.0458283 4.028144 3.9525604 -2.5937426 2.8154304 3.7014327 2.586219 -2.1242762 1.9247857 3.2719018 3.3331652 -5.7889957 -0.13481548 -2.5916922 -1.3887298 -1.7370535 0.6543687 1.1530856 5.711534 -4.139457 -3.3063586 -3.899114 4.9785204 1.7367234 -3.5138752 0.63591117 2.8493514 4.7082725 0.14706081 -1.205187 -0.331327 -2.2445343 2.2260716 -0.93946564 1.3747561 -0.7805803 -2.395875 -1.5109334 1.6631896 3.3988166 1.6907642 -3.1598935 -2.1811407 1.4668382 -2.4481518 0.20690751 1.5063127 -1.3550059 1.626314 -2.2387927 -0.63627636 -3.8078494 0.7604305 3.1350782 -2.5538952 2.0683348 1.4243566 1.5330741 3.6177256 0.81076485 -0.23820654 -3.7903864 0.26723617 -0.7830969 -1.5281037 4.799213 6.5892553 -0.21780825 0.17400655 5.554042 0.3199399 -1.4118233 3.29959 2.6839824 -3.308634 -2.0237753 0.91628206 7.5660424 -0.7576619 -1.1419344 -1.7955661 1.6713425 2.3304207 6.4347377 -4.9581046 -2.6350663 4.838274 -4.1446443 0.655993 1.7961875 -0.031635866 -2.2297094 0.83573365 0.90872425 1.476543 4.798255 3.9645033 4.040337 -1.0617636 -4.0847616 -0.59227866 -0.73363507 -2.8535802 2.0859199 -2.7705855 7.23132 1.6694558 -0.9195536 -0.48569888 -2.3013687 3.2179117 1.8741782 0.18151456 -0.21387209 -1.4898176 6.911962 3.9749222 -4.766061 -7.498819 1.7762208 -2.0925355 -4.570115 -1.0580184 4.4140787 2.5427353 -1.1040703 -2.1081862 4.554543 3.2109487 6.352023 4.4082055 1.0951692 -1.7528105 -3.4112048 2.5426848 2.3281503 1.7453188 1.6278629 -1.9311891 -3.5826025 -2.185476 1.1230624 1.8802731 1.1674774 -1.5117508 1.4131176 1.5645936 3.2462726 1.8922226 0.7303926 1.429017 0.5921488 -0.6542238 1.8172809 2.1576169 -2.5059216 -0.3012524 3.8796926 -0.39939418 -0.8477007 -1.1370941 -1.4531927 2.7227263 -7.3199644 1.3956813 -3.665557 -1.6269312 -5.0661325 3.4997404 -0.8965824 1.780205 -4.1017027 -0.49730882 1.232776 2.1600165 3.103253 -0.954777 -0.1059694 -1.9757745 0.788181 0.14078948 0.1963734 0.65341634 0.73240757 -2.2424066 -0.08194666 -1.2132596 -0.10630539 2.436703 4.4010463 -0.03908433 -2.0623193 4.562428 -0.086696655 3.1060252 2.1600106 -4.492288 0.18790095 0.43108913 1.4744524 -3.4973156 -0.5437573 -1.2959356 2.330584 0.82486373 2.1270964 2.9972148 2.9723673 -1.6222327 -3.3704283 0.15834218 0.88271856 0.7446269 2.4338884 1.5485288 -0.3821771 -0.6765003 0.18739806 -0.09568483 -1.4794227 -3.1537788 0.75870514 -1.1848307 4.614392 -2.0106936 0.8739462 0.26426584 1.1139688 -1.2122053 4.2263503 -3.0188406 2.5995128 -2.6161132 -0.5269654 -4.873471 0.57461303 1.4941188 2.4523413 3.2202506	(3S)-3-hydroxy-L-arginine is a hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer). It is a hydroxy-L-arginine, a secondary alcohol and a member of guanidines. It is a conjugate base of a (3S)-3-hydroxy-L-arginine(1+).
56927900	5.9038444 12.834259 1.1893902 -0.28918767 1.9724996 -14.522984 1.8642316 10.153331 10.85447 2.8252902 7.8572927 -7.3822517 -4.1025586 11.610888 1.4419868 -6.145515 3.1404338 -0.9255645 -18.727598 8.948874 -10.168292 -12.029584 -10.865221 -3.5806673 -9.749419 1.4403756 -1.0767615 7.7696185 -3.7162015 -8.278012 -2.1657348 -1.0402058 3.1974683 6.812738 12.890767 3.8220582 2.6874435 8.140271 -2.7303739 -1.1361874 -6.8730145 3.841265 -1.0212896 -6.981417 -7.45561 3.3569798 5.1494 0.10945422 -0.6749437 0.576314 14.041875 -4.7590322 7.0413885 5.4490266 10.674422 -5.430997 -2.5666533 -4.4389925 -9.425745 -3.4928188 3.5572557 -3.2143273 3.1968317 4.513751 -2.4317067 2.246757 3.128695 3.5498009 4.721578 -3.8153887 2.813333 4.508431 -10.529668 2.4012032 -0.7402898 -1.6018052 -12.943291 6.4729958 4.0310335 3.4938393 -3.0061615 -9.53268 -0.5218495 0.482803 -2.6167588 -1.0700306 11.337572 5.938226 7.2906384 -4.8483653 -3.097052 0.43035167 2.632507 -0.05745801 -7.2260656 1.989434 11.141998 -0.64123917 4.077587 -0.42416587 5.4547935 2.5270243 -11.1689825 -1.17159 1.4909021 -2.3236828 2.8126402 -4.0483675 4.4220257 9.422894 -9.543045 -2.277247 -1.1190875 -0.42184535 13.107645 0.34775525 -0.8150809 -3.8993382 9.007793 5.1622467 12.266285 -0.847311 -18.269453 -1.7263372 6.458889 -14.970403 15.605901 8.815848 -0.14994046 11.18765 5.235803 2.2653203 -12.123699 9.554822 17.822578 2.6871266 12.922998 0.626287 12.942987 11.778936 1.40469 -3.250023 -1.0840964 6.6235642 17.81562 -7.144311 -0.5753971 17.159945 -9.592059 0.65880454 9.397571 4.1765957 -18.243855 -3.2229028 0.19509706 4.1539545 12.353383 10.600143 9.390534 -4.7482033 -7.255617 2.9196384 -15.502083 -2.885244 5.203687 -9.432669 17.110254 4.97927 -12.021312 -2.0435982 6.981178 8.039136 8.10618 -5.9049606 -1.936321 -4.153347 13.38808 6.8346086 8.713272 2.3615239 -4.6726184 2.7103105 -5.3515654 -2.8736122 1.8508602 -4.161413 0.9893429 -1.9311998 1.6713501 -3.101007 6.2647905 8.473982 2.3111484 0.47690344 -6.672207 3.4029477 2.884583 -4.0759816 -6.5400043 0.12538055 -7.2484217 -6.804587 6.2073545 11.106252 6.3403616 5.430713 0.21332218 -2.0361962 7.2837954 9.649237 2.1167808 -0.3999134 -4.2701244 3.3439493 -4.053662 2.3080587 0.56486166 4.8243465 7.5800695 -2.2450032 -4.8412147 -7.3310084 -4.7232885 2.9373357 -5.481861 -10.229897 -2.4846988 -3.9794822 0.8342102 -3.8593805 -0.6521043 7.4316998 1.1697091 0.3847518 -2.8892748 -3.077503 9.632702 -3.4046903 -2.8995643 -3.4138832 3.3151903 -4.915014 -3.94743 -4.867432 8.525022 -1.0144109 2.4914513 -0.8306227 0.22238433 -1.4104892 4.4079604 4.127712 2.2287123 1.3724513 1.3106412 7.1022997 -0.60036635 -11.21747 -3.4719613 -0.58445454 -0.97554016 -2.0395555 -0.5426081 -0.3667783 2.1693046 -3.6057153 0.8077043 0.33470446 2.1966968 -2.2449558 2.0263133 4.3425603 6.419902 -4.2612596 12.337394 6.8169327 3.2756264 -9.448302 1.6719717 3.7993503 3.796293 -8.215509 -8.110247 -0.039133847 6.7923307 -8.721551 -1.5362102 -5.4590435 4.868861 -0.048211284 4.1846504 -1.4375702 10.922725 -6.049827 2.997172 -7.095363 -6.48609 2.8155203 3.3294027 6.338788	TTP(4-) is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TTP.
91826587	-5.57352 10.079281 -8.097099 -3.0587382 3.4007468 -15.8489485 -15.237299 5.954924 -8.05852 6.865677 12.780239 -14.106366 -0.50331175 15.645746 10.568769 -6.1511316 3.0557735 1.778136 -19.799362 8.5220175 -12.547678 -1.5994452 1.3913718 -10.118978 1.3191707 -3.6785278 -2.8103004 10.673479 -8.494323 -8.496961 -6.578358 -0.24078575 4.7992525 9.107041 -3.6289127 9.714756 3.5199914 4.7193594 0.27149242 -2.091428 -3.9760711 4.9998207 6.097163 -2.5281582 -6.803433 -3.4431667 18.691504 -9.426879 -4.216988 7.015543 10.762742 3.9033523 7.920888 6.721337 -6.2164426 1.853833 -11.836221 -7.2768483 -10.707632 -2.2195175 2.9877696 0.6707187 -1.6469828 0.19413352 -7.1698008 3.8885722 -1.5791156 2.4067898 -2.8490524 6.6683655 3.4723442 0.92352504 -1.205666 1.2849227 -4.366113 -4.4451423 -8.195049 13.755793 15.393675 16.560507 7.977771 -9.163395 2.6115434 2.971864 -6.616764 -1.737905 -0.04397029 -1.291038 13.491562 -3.951599 -1.7723975 -14.834146 -4.437603 2.049326 3.259242 4.4658666 4.8627787 -4.358741 -13.257153 4.247467 -11.982709 -4.972492 -12.635409 -0.8743183 9.00625 0.3912713 -0.32836 -7.7675133 3.4019432 3.786365 -12.045107 -5.420065 -5.447982 -8.252649 12.607036 -5.626697 8.670357 3.7686741 -0.675448 15.46363 4.209634 -3.6836665 -12.791845 -7.9137907 16.809006 -6.7804 10.231624 8.066318 1.9096792 4.117865 9.705267 -0.4714487 -12.117683 3.413022 10.835199 4.1235585 -1.1604223 -13.622563 -0.39119828 9.102847 -7.526124 -1.3951336 0.72302175 5.424981 21.614136 -6.325612 -7.423484 4.9446006 -10.338718 0.991336 21.35754 -14.192832 -16.242836 0.52681595 -4.6444163 -0.5241654 5.9621344 -1.3406904 0.22078358 -11.765401 1.9617882 -2.7447195 -12.91822 -0.1809287 10.099321 -7.2388506 18.904728 4.3977923 -6.6972976 -8.487511 1.8247693 -4.868212 14.626797 -2.3737216 7.122393 -3.9341855 10.60385 1.3294357 -9.56936 1.6664673 13.295278 3.9927742 -8.191879 -2.7194254 7.252799 3.1230664 -11.846359 7.67357 -2.7164843 -1.0633565 17.312029 -2.7402525 1.2979915 -2.4113014 -9.954336 -6.275136 7.2510257 -1.2827901 -3.406274 -4.343928 2.6283596 -23.577297 5.120444 5.9119606 2.8370533 7.030717 0.8339191 -5.078863 15.569683 8.413539 -4.904848 17.098743 3.4549325 8.581322 11.287403 4.7821975 -3.1221583 5.7085 -6.233075 -7.4385896 1.8921978 -21.28186 -13.064991 -7.097479 -12.0685835 -1.3570586 14.665957 -4.93718 6.98787 -5.4359407 3.4805622 20.708145 5.413628 -2.5940304 -5.930186 0.64743114 -3.6638794 2.275619 1.5651016 -2.5007641 1.3469568 -13.861483 -8.115568 2.074212 -5.1352496 -4.1556177 12.487297 -2.3858004 -9.251347 4.659625 2.6096256 13.451564 11.570254 -1.6403352 -12.421611 -0.14964841 5.787585 -6.264959 0.90114987 -13.265315 0.48340657 -6.0218215 -10.068681 10.443032 -13.735932 -4.477763 -5.8780384 3.4967442 -0.48433164 12.086374 4.962132 -4.3757515 0.57547766 19.421612 22.59521 -9.511875 7.4152145 8.403456 3.3564713 -4.389959 -14.536648 -15.908539 -7.925141 16.102837 11.691923 -8.1102 11.793545 -2.2528856 10.864934 -0.21396267 5.6285257 -0.8728017 14.438429 -6.8380647 3.3738484 -5.336149 2.4005888 4.3880987 4.8666906 6.178897	Azocarmine G free acid is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 4-sulfophenyl group. The monosodium salt is the biological stain 'azocarmine G'. It is an arenesulfonic acid, an organic heterotetracyclic compound and an imine. It is a conjugate acid of an azocarmine G(1-).
12530	1.3213694 1.977055 0.32694525 -3.9944406 1.0830175 -2.607031 -1.2719734 3.6695962 -3.6296616 1.9512326 2.7612453 -5.60919 0.76071024 -2.0724216 -1.3572776 -2.9717815 -0.5105087 2.7309542 -5.380912 -0.29693252 -3.1214466 -2.470757 0.44265234 -8.033544 -0.9362444 4.3784337 0.27870643 4.5261903 -3.7170382 -3.789639 0.10777503 -2.9297018 0.18461718 4.298395 3.2083015 3.873511 -3.1310086 8.682504 -0.8605543 5.2552023 -2.0775468 -4.629228 0.008524731 -1.3146702 -6.447128 0.037042752 -1.541501 1.905578 -0.18619412 3.9658759 3.8206646 2.3575127 3.2968051 4.3472214 2.3523886 -3.8521833 1.1847994 -1.358332 0.7083468 -1.9744568 -0.9095714 -6.864374 1.0523466 7.787914 3.1968186 0.3698843 -0.49309075 -0.82042253 2.0295374 -1.0623893 0.22807798 -1.0265408 -2.8663297 3.1808157 -1.0769258 -0.53127587 -0.37143558 3.1576169 0.6783378 0.60740554 -3.738128 -1.8576591 0.11526623 4.6125407 1.3949487 -0.50509703 1.2580123 1.9975258 6.604451 -3.4834423 1.4044017 4.549352 3.235618 -0.18624985 0.7762995 -0.47420228 0.888564 -0.5003162 3.0505373 4.068748 2.8399172 2.361833 -3.2448947 -0.56717885 -5.389088 3.645089 0.7188896 0.99855644 1.7975652 5.3936753 -2.5482075 3.6517978 -4.8115907 -1.4364002 0.20456031 -0.72744846 0.0767048 2.8025355 3.1766791 5.7113156 6.277914 2.4333372 -4.322705 -0.81624556 1.7921019 -7.7366133 3.9004445 5.8059416 0.88784623 3.234871 6.7844944 -4.0470815 -2.716868 2.3678515 4.0147643 -1.1641605 2.9247422 2.0916884 8.952644 -0.16681282 -4.199931 0.9621478 -0.039484575 3.2359402 6.697577 -9.262188 -3.8626976 6.300682 -4.6058793 1.5371538 1.7736721 -0.46980911 -4.6604486 1.9250602 -3.1561704 2.1117964 4.2271085 6.3419046 8.912108 -0.40829435 -6.728666 1.3052363 -3.5628018 -4.409867 4.2788234 0.06308249 4.3072724 5.8258467 -3.1092954 4.2850933 2.6830099 5.197658 -0.3642762 1.0155225 -1.5933677 -0.21756662 8.500118 3.4207702 -7.3951063 -7.7051687 1.2795787 0.24268018 -3.321626 1.3438826 5.076528 3.0230572 -2.0441601 0.3693105 2.9165716 5.5666175 2.1554673 7.4737096 -1.6073296 -0.47811005 -0.8097376 0.90141624 1.1726925 4.4872866 3.4865508 0.58841425 -4.7530966 -0.55035245 1.833437 2.928419 0.06310429 -4.771503 0.9476842 0.39154017 0.25850344 0.93245935 -2.4581587 0.0061722994 3.3729112 -5.9019094 1.7496194 -1.1791483 -5.1729155 -1.8473375 5.381391 -2.1346865 -2.3834553 3.9177237 -3.86044 3.6376374 -10.890154 1.4284365 -2.846096 0.9388658 -4.357572 4.1237407 -0.03564454 0.93924916 -3.8395498 -2.914824 0.17308952 0.89217615 6.7686796 0.47555748 -2.7663608 0.77974343 -0.68882596 -1.7954787 1.6810687 -0.67699957 1.8070817 0.8832421 2.2056484 -1.4616922 -3.014248 3.6639833 4.192801 -0.8647676 -1.6983178 1.2412958 0.77550566 -1.820096 4.1261435 -4.178094 -4.3277955 -3.330508 1.0750183 -3.9435549 -0.8135224 -2.6151872 2.7574449 0.19441631 0.73170525 -4.8707595 4.567596 -1.9971313 -3.3830469 -2.2350411 1.9928248 2.2578063 -0.010361239 5.9894333 -3.0205045 -2.3794565 3.5037541 -2.835924 -3.93467 -0.48734355 -0.86810434 -1.886154 4.9318666 1.9605366 1.2024882 -0.4597093 4.1296124 3.1547232 5.9889946 0.9473968 3.9104674 -0.26320007 1.7067553 -5.0941706 3.4545844 -0.5255454 3.4205577 3.7626078	Tridecanoic acid is a C13 straight-chain saturated fatty acid. It has a role as a plant metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tridecanoate.
10378172	0.3675544 3.547901 -3.4746866 -3.3252885 -2.6975927 -5.4107633 -3.8838704 1.199009 -0.26147178 0.8297233 6.5133977 -7.4662247 2.5041213 7.9221735 2.7462485 -2.2214713 5.412227 -1.0134152 -10.713261 4.902679 -0.25329974 -5.696001 0.48053604 -5.2882776 -1.3859268 -2.36216 2.1948974 7.5587945 -3.2300043 -3.2549336 0.77119833 -1.8570694 2.5319107 5.360066 4.34229 5.5454664 0.66326576 2.2153263 2.2606072 1.3840718 -1.025239 1.8707571 -1.9954741 -6.4294915 0.29129922 -1.3647025 3.0106778 -3.5243287 1.5477313 3.5153604 5.0722933 -1.134896 1.5173404 4.7128096 -0.013188899 1.1388776 -3.9065747 -2.9061744 -1.7587237 -2.6794996 -0.4148457 -2.5968611 -1.7837716 3.7649195 -2.6570158 1.0616574 2.5180488 3.7317655 -0.085444 2.057393 4.818151 -0.3134985 -5.0440474 -1.8333652 -2.702496 -3.1281745 -7.0513606 6.6511726 6.51935 8.429021 -1.9570898 -4.456372 -1.7044798 3.5669632 1.8109266 -2.3959832 -4.0928755 -1.9082131 6.3993893 -2.1825023 -3.7708788 -0.57270414 1.9050463 1.4077075 -0.3367408 1.9516406 2.2665246 -0.2290065 -2.9119935 0.19296768 3.7154193 -7.5446415 -6.396747 -2.1704655 -0.13515311 1.2108773 0.41380358 -3.3535318 0.59270257 -1.0612563 -1.2552719 -0.22832544 -4.5238833 -2.270525 3.3934224 -2.409237 1.7126707 2.1688437 1.1987722 5.5582433 3.163581 -1.0897485 -0.8403889 -1.2202462 3.2189422 -6.157547 7.2194366 2.315849 -3.7816067 1.7991881 4.8027477 0.46293658 -8.204295 2.9769971 7.0773115 1.6497838 -0.46886852 -0.4846047 7.049528 6.778728 -1.374024 -1.939323 -4.3943667 2.4262733 6.5719886 -7.922656 -2.8359733 3.235165 -4.1476 -0.05316855 2.330562 -0.88787496 -10.2322 2.6820168 -0.3730088 0.24150778 5.0894938 2.7418501 2.6745942 -5.261961 -6.2671285 1.7107338 0.06878209 -2.6004727 6.3500953 -3.8903165 7.6845374 6.7636757 -3.3267782 -2.276144 -0.30147249 4.3837028 4.5472846 -0.02968593 -0.92255604 0.22279035 5.1932163 3.8483186 -1.3722273 -0.47107214 3.4008117 -2.2987497 -6.1977935 -3.1418831 1.9276292 -3.0019758 -6.540268 1.412678 1.2486396 2.1230562 4.3789487 3.212802 1.7718275 -0.4201591 -2.672147 0.46228707 3.5465698 -3.5898263 1.6942952 -0.15158588 -0.7039649 -3.118878 0.24339601 3.0630553 -2.0669265 -0.79652464 2.0712643 -2.1390696 4.9526844 2.6054063 -1.1243634 4.024849 1.7476239 -1.433471 4.3521295 -0.080833524 0.1342282 1.2210218 1.7544277 -0.41457444 0.4423903 -0.8961709 -5.465495 2.6147206 -5.7338257 0.11671019 2.731522 -2.4115298 0.3474887 -1.5708039 3.3774345 6.2975965 -0.62611526 -2.905293 0.2811263 -0.05386186 -0.69435924 -1.9750106 -0.90615696 -2.3030453 -0.24819247 -1.3143175 -2.1883466 -0.62086606 0.7726246 -1.8746263 1.909081 1.3836408 -1.4177449 0.6351816 1.5542873 2.8117769 1.1781402 0.34218854 -1.5245991 -0.7935996 3.6724725 -3.8119125 2.258959 -4.518658 -0.013585344 -5.9428477 -3.685666 -0.20489481 -3.53679 2.544095 2.4989662 2.5149717 1.012352 1.3875197 0.9329146 -1.6885245 3.2817757 6.3854694 1.8167434 -1.821645 2.843065 4.6667314 0.90792334 -2.1686935 -7.7943144 -0.38714552 -3.6604996 3.9037147 3.1394665 -2.8556662 2.503922 1.4807651 2.509692 -0.685496 2.9754453 -0.42226878 3.678346 -1.8062001 0.39253324 -4.213667 1.5830777 1.0081996 1.8411719 4.435803	Nigerloxin is a member of the class of benzoic acids that is benzoic acid which is substituted at positions 2, 3, 4, 5, and 6 by carbamoyl, hydroxy, E)-prop-1-en-1-yl, methyl, and methoxy groups, respectively. Obtained from solid-state fermentation of Aspergillus niger CFR-W-105, it inhibits soy bean lipoxygenase-1 (LOX-1) and rat lens aldose reductase (RLAR). It also shows free radical scavenging activity. It has a role as an Aspergillus metabolite, an EC 1.1.1.21 (aldehyde reductase) inhibitor, a lipoxygenase inhibitor, an antioxidant and a radical scavenger. It is a member of benzoic acids, a member of benzamides, a member of phenols, an aromatic ether and a member of styrenes.
126843505	2.759207 3.6854086 -0.7710413 -1.0840491 -2.9991467 -5.411697 -3.149684 0.5007528 -1.8226575 4.984473 2.6194348 -1.9826896 0.919345 2.0386114 1.6152873 -1.7197673 2.6324952 -0.10679884 -4.2133594 3.728709 -3.5542076 -5.1692367 -2.7769578 -2.7195191 -1.9928317 1.2351481 1.6758305 5.344105 -0.43864718 -3.5779784 -2.333695 -2.1681707 1.0344349 3.200896 4.151813 1.7868177 0.40993586 2.6184459 1.0100019 3.5568523 -2.6191766 1.238264 3.99691 -0.5909363 -0.41160575 0.34458023 1.51446 -1.8864934 -2.948714 0.9261875 5.392882 -0.5597185 2.9605708 1.3507575 1.9515157 1.8891596 -0.38630232 -0.45023766 -0.81596947 -0.2589446 2.9618223 -2.128364 -1.8086984 1.1915698 -2.046276 1.5685576 0.97865045 2.3579986 0.7769213 -2.1361525 1.8257332 3.6804407 -3.5630388 -1.84544 -0.28000346 -3.2361705 -2.5889494 2.040298 1.4988009 2.281184 -1.724391 -3.8298793 -0.33139938 2.0566173 2.5635376 -3.5034373 -0.52621126 -0.33647823 2.7982883 -1.1513808 1.0883555 -0.06312983 -0.060698003 2.0853112 -1.5920429 1.2139056 0.038294964 -1.739166 -3.8610644 -2.3364174 1.3058645 -3.5366106 -3.8648202 -2.064238 2.2227764 -0.6058701 -1.7268105 -2.641273 -1.0475456 2.456395 -1.16637 -0.94505423 -1.3221993 0.20450076 2.977946 -1.0821279 0.9867064 0.7214764 2.2166018 2.154302 1.8779628 -1.938999 -1.3584144 -1.982513 2.5309887 -4.390102 5.017529 3.2310145 -1.9731697 2.659206 3.0410337 1.4009647 -5.28062 1.9867458 4.1462603 2.1187615 1.443537 -0.14284925 3.600807 2.9729486 0.091901176 -0.2173646 -0.3037486 3.4040492 3.7619452 -3.0862558 -1.7905904 2.3657784 0.05950263 0.5639685 0.47083825 -1.6594998 -3.889078 -0.3963133 0.6575091 -0.52772844 3.8013444 1.2300096 2.2461574 -1.7138419 -4.7498116 1.4078158 -1.3202553 -1.7714663 0.08486712 -3.737623 4.6588855 2.388415 -4.1270604 -0.32394606 -1.1424309 2.186763 2.1675963 0.8231611 1.1501143 -0.6391928 1.0033672 2.5130327 0.58909476 0.37496132 2.9470222 0.7112871 -4.1336327 -0.72527516 1.2426718 -1.6840577 -5.086821 1.1729902 -0.2551195 1.2304001 4.2379394 2.6706681 2.3035069 -0.7012441 -2.298431 1.4447439 4.966197 0.7233127 0.764532 0.9281005 -1.160911 -2.4709797 1.160043 3.1989455 0.3477912 0.7034527 2.587825 -1.4488312 2.2112339 2.3702564 -0.18882059 2.086045 0.8799197 -1.3131602 3.6556132 -0.673453 -2.6914146 -2.7184756 0.7487872 -1.1694905 2.0465014 -0.18904647 -2.6495898 1.3588997 -2.7498603 -0.7402118 0.13584073 0.36520448 -0.92302936 0.11032369 1.6274666 2.3702765 1.0810926 -1.5930222 0.3820646 0.027968556 1.9020411 -1.4611834 -1.7279538 -3.2242715 -0.8439239 -1.7203188 -2.9963996 0.3845475 -1.3721306 -2.3451874 0.11176118 1.6440974 -3.112563 -1.537153 2.6527596 2.2649603 -0.76933837 1.6968528 0.6460801 1.4477435 3.8342252 -1.8576497 0.5412497 -1.7986388 -1.7997559 -2.0896387 -2.1330645 -1.1142026 -4.2701864 -0.9776944 1.3374431 -0.7264676 1.8150208 0.1906098 -0.83258724 1.2948254 0.68159443 3.4845574 2.0863967 -1.1511443 0.9857196 -0.10231243 -1.5890298 -1.610956 -3.6433716 0.16245131 -0.049361095 0.6205691 1.0555011 -1.9313006 -1.5810088 0.3078809 1.2834926 1.810547 1.781735 -0.6599727 3.4340463 -0.6287688 -0.08803779 -3.6294339 2.2394526 -0.8128002 1.6103287 2.5289104	3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
11972	-1.5368676 2.1747754 -0.9923466 -2.76091 0.6548101 -3.8479452 -1.9176335 1.3156219 -1.7953467 1.0033867 2.9360192 -1.6021878 1.1500751 1.3210661 2.345715 -1.2569301 1.6847372 -0.5353288 -4.3833184 2.4298742 -1.831115 -2.6987271 -0.26856726 -2.9568818 0.94302505 -1.5157231 1.0434669 3.052133 -0.6516209 -2.841832 -0.52034706 -1.0784453 1.3062192 1.5133764 0.12815768 2.8439624 1.3427962 1.6580242 0.77713335 0.47808635 -1.4137887 1.8834901 1.0421569 -1.9616116 -1.1671106 -0.8165278 3.0840511 -0.8620507 -0.5038373 3.4661875 3.7864265 0.38941336 1.7834501 1.737752 -0.4569206 -0.26906466 -1.0930647 -0.81121606 -2.092784 -0.4892727 0.5876072 0.015227746 0.86536735 0.5944781 -1.8846972 2.1427183 0.5190177 0.10260609 -1.0501999 1.5934416 1.0875474 1.144129 -2.7533405 0.6550393 -1.8159876 -0.95897686 -2.9898887 2.1229663 2.4422436 3.2047477 -0.6824993 -2.0003936 -0.72593474 1.0551271 0.1516817 -1.9748173 0.31490964 -1.7935859 3.627924 -0.3161831 -0.97646475 -2.523308 -0.35794064 2.5013485 0.6549349 0.8307142 0.8123934 -0.1779171 -3.536639 -0.42859495 0.19097188 -1.8479236 -2.9645224 -1.5550768 1.0936488 -0.051662162 -1.3663945 -2.563469 0.7245317 0.6674193 -2.51344 -2.1918976 -2.4955194 -0.48564857 2.6876924 -2.8475006 1.8473017 1.6735393 0.13103785 3.3792973 0.70148754 -0.3873222 -1.6264048 -0.8755991 4.3913317 -3.366192 3.3048868 3.046445 -0.9751751 1.0981383 2.2808151 1.02719 -4.8242245 2.2675407 3.1716614 1.663364 -2.2857423 -2.8992436 3.1266313 3.3249543 -0.88645744 -0.9445723 -0.6032884 2.2869081 5.357693 -4.8537264 -1.1163757 1.3128237 -3.4824197 0.40833944 3.8467379 -2.296972 -5.8132544 2.0755537 -0.30937335 -0.48441526 2.2968326 0.0037196428 1.4382373 -3.8194332 -2.5255215 -0.5422912 -2.4276361 -1.6593413 2.6225252 -1.4700065 5.5344872 2.6790576 -2.7914426 -2.195029 -0.1179968 0.58641857 3.3823552 0.10960987 1.5678514 -2.1467433 3.3253834 1.8066199 -3.7019064 -0.666846 3.4750814 -0.74201906 -3.1177197 0.78270906 1.5671413 0.49729142 -3.584281 1.4327769 -1.3144801 0.5841118 3.399451 -0.655933 0.5707008 -1.281601 -2.5065079 -0.64682233 2.5564606 -0.031750113 0.08832538 -0.52597314 -0.17338943 -4.5726905 1.2108493 2.1566305 -0.8549819 -0.0063974084 1.029879 -0.34241033 2.6715474 1.7290242 -0.510372 3.1710114 0.11427026 0.24177445 2.2216077 0.76820004 -2.231262 0.7987961 0.0145584475 -0.9818859 1.4751178 -1.4533734 -3.6143398 -0.46343204 -3.2111979 1.0090454 2.7384446 0.030717313 -0.13384992 -0.73145735 0.30592412 3.8840063 -0.02124697 -1.4550254 -1.0674895 0.6856194 -1.5646929 -0.2000492 -0.7875377 -1.4803069 0.84890705 -0.70551515 -1.4385209 -0.83468974 0.19694166 -1.2020365 1.1368413 -0.5630042 -2.128614 1.6265239 1.1095104 3.3545706 1.8575351 -0.12913828 -2.3876317 -0.20432764 2.121873 -2.2772098 0.6609497 -2.1491673 -0.67032695 -2.353779 -2.5942001 1.0259839 -2.7247493 -0.2569238 -0.4710361 2.0214214 1.5730392 1.1488793 1.2598553 -0.98350835 1.450002 4.8267956 3.8301435 -2.0920053 1.2400206 2.7274756 1.3454071 0.7827639 -4.5398917 -2.2769752 -1.1791767 2.82799 2.6855383 -1.9192215 2.3285062 -0.2000922 2.8216803 -0.3793605 2.5297508 -0.35579085 3.2963116 -1.3067842 0.43749356 -3.3882608 0.8561945 -0.102072604 1.3308485 1.6647037	2-acetamidophenol is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, a xenobiotic metabolite, an apoptosis inducer, an antineoplastic agent and an antirheumatic drug. It is a member of phenols and a member of acetamides.
91860166	-2.327127 9.6331835 5.842348 -0.016983371 0.9293038 -25.047787 2.4111876 -0.9167675 15.456633 4.9076033 -1.6525576 -7.154688 -12.516332 10.375101 6.4128747 -3.2631345 6.6705694 -10.009366 -30.138466 13.955749 -6.7027993 -17.26155 -13.268465 -6.0562177 -11.619433 3.2811313 2.19723 6.857161 2.2094173 -6.1807647 2.5901737 -1.5200398 4.1068673 10.553971 21.651543 -0.8504305 -6.456015 11.793383 2.688532 -0.27513066 -14.779298 3.5481267 -2.700586 1.772574 -3.3207424 1.0818949 -1.1384791 8.791301 -1.2070712 25.608973 7.99508 -3.627506 11.929899 0.5018766 17.737722 0.6898062 -5.2229047 11.170491 -4.583794 -2.5306706 4.686165 -9.418024 0.46202612 6.7073298 -6.562759 -1.3223764 4.1286755 5.7267914 -2.313675 -10.260454 0.99626106 5.9700804 -9.684478 5.7237253 1.2086354 -8.1484165 -18.997438 14.477346 -2.034885 2.149269 -8.80338 -8.832501 -6.0497727 2.8151631 5.6346636 -1.3589319 12.058992 3.2677808 8.65366 -4.576553 -0.50797254 -1.5093741 -0.9675826 2.2456665 -0.8849634 -6.885983 9.922897 4.7550173 -0.0877838 -4.358305 11.021786 -0.62583166 -16.698608 -0.21127233 12.198043 5.784292 0.05041632 3.8765006 2.604258 3.922714 -8.300025 8.101629 6.9527082 -3.5782611 17.962603 -11.97894 -5.965402 5.346371 12.82526 9.763753 12.16169 3.9346685 -15.358565 -4.408746 6.4140835 -23.402864 17.90983 9.2635975 -15.537008 9.214168 -0.76630366 4.587366 -12.976499 18.285799 26.465326 6.083322 7.574935 -4.065649 17.140242 16.221905 -10.916313 0.7550255 5.9930053 4.4381943 26.93239 -7.2063165 -10.398539 18.721075 -15.5276575 3.4320884 12.275757 4.8924313 -11.533285 3.931127 -0.6784477 8.2719 22.538015 11.843162 23.097425 -5.2422595 -21.038946 1.776036 -9.642933 -0.68687254 7.006269 -2.864933 35.146347 8.049345 -11.513241 -0.47770095 9.408244 13.430835 9.892764 -3.8947146 -3.8307428 2.0962121 14.157764 13.696691 -2.9476354 -0.74036986 -13.8894005 2.8463154 -12.124667 -0.4190532 1.3232124 -5.320441 5.6249433 -11.059363 3.7986872 -1.9376397 7.7425313 6.607508 2.2565205 8.778346 0.6092334 10.130746 1.7699367 1.3115337 2.1850417 2.4733725 2.5199404 -1.0915822 6.8574843 15.635999 7.1754827 -1.2477548 -4.0818624 0.6887306 -0.17064294 10.499933 2.9981654 -2.3677132 -10.282071 -4.9093747 -6.983574 9.550985 -2.3309739 1.1070943 6.167767 -9.09569 -3.3946922 -3.3173735 0.5039099 11.959129 -4.339578 -12.934954 -11.745187 2.5603154 6.810425 4.354653 1.1394153 3.0199463 4.5219154 3.552534 -3.9329984 0.78622615 14.385742 -0.6558532 -16.43756 -7.2368507 -5.5332346 -3.2487824 -1.6534989 -1.437134 10.91601 3.7739246 1.3952419 -8.576842 -2.759807 -2.5699902 3.8585746 3.9902976 -8.913229 6.918749 9.767643 10.812211 -0.49395967 -18.430033 -8.990499 4.9973626 -9.864594 -7.6710334 3.9322753 -0.30997437 2.2364058 -5.461618 9.399182 5.423689 11.05118 -1.3867253 1.2871714 1.4372952 0.2677956 0.4507492 19.158459 18.623844 -0.8435458 -8.548738 8.4501295 7.5236955 2.0904696 -4.686495 1.7264683 -0.63363415 12.24874 -10.879715 -7.742873 -5.8762045 15.016403 5.0091667 3.9618793 -6.298499 21.250057 -1.1056293 5.5612497 -16.945242 -2.0470057 -4.920011 9.933538 4.575466	Beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-alpha-D-Glcp is a glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives.
70680367	3.1178653 8.089258 2.9245627 -14.733001 1.2542977 -11.315411 -4.5344815 8.940506 -10.147761 5.461998 10.1797085 -16.002405 0.8720901 -4.058809 -2.844139 -6.085102 -3.5076797 6.974704 -17.477907 0.4349421 -11.902004 -7.658868 -1.3589423 -22.09113 -6.0256033 12.504414 3.476975 14.9002905 -9.8030815 -8.805083 3.6820784 -9.1729555 -3.2706273 10.504598 13.623918 11.369875 -8.64963 20.909016 -6.314422 12.737669 -2.9143422 -15.898072 -1.9455397 -3.3779428 -17.603952 -0.7987894 -4.087463 6.619471 -1.7110798 13.303621 12.215999 7.145066 9.698012 9.032451 8.496141 -11.52693 4.5056 0.3853445 1.007689 -6.9963484 -3.8934455 -19.555492 5.420446 21.248512 8.255174 1.7746769 1.843075 -1.1401446 3.2802534 -4.6595955 -0.3973297 -0.40145245 -9.183156 8.565903 -5.131985 1.4246743 -3.6604068 9.560988 3.0869412 4.4855843 -13.55782 -1.9709 1.0528024 12.797294 4.8909774 -3.2581854 6.340625 5.266459 22.556309 -8.965263 3.5547514 8.154913 7.899036 -2.6777022 1.6334016 1.0324953 0.07243399 1.7647971 5.303925 13.588648 9.886428 7.785788 -8.882998 -3.0474553 -11.594033 6.822376 -1.0234716 6.4850435 5.657757 14.73511 -10.1032915 5.579834 -14.558494 -3.1191192 2.9109561 -3.4070356 -4.5626373 8.7765 10.496089 17.9209 19.373655 8.1485 -11.712713 0.8678857 6.978946 -24.99474 13.401633 20.790743 -0.35621324 9.009532 21.223114 -10.201315 -8.212962 7.3678703 12.000955 -6.535527 5.700988 3.7693174 24.254257 -2.3727126 -12.022015 1.1150634 2.5048678 10.1829 19.168829 -27.261095 -8.448633 17.285027 -14.706198 1.012175 4.3095336 -1.8162696 -13.017836 7.2902484 -7.5299444 4.051423 8.799089 17.453527 23.73136 -1.5781213 -15.616656 4.4335246 -8.537538 -13.978639 12.374276 2.661539 11.751378 13.572666 -7.087853 11.181259 3.7634885 17.87071 -2.648447 0.5544117 -5.684095 -2.743568 24.334492 12.35523 -23.350872 -25.764856 2.4156058 2.176874 -9.366291 3.8723416 12.934301 8.239406 -3.3301356 0.89287114 10.684469 17.279476 5.61095 21.783148 -5.1467786 -3.584818 0.23317072 3.003742 2.5861218 11.376058 9.009667 2.0853202 -8.649444 -0.99617773 6.0627675 6.097379 4.1405683 -12.959189 1.5773952 -0.121795446 2.777885 0.6945261 -4.091429 -2.2334366 7.2174325 -14.525988 -1.067313 0.22446752 -11.445587 -2.2570343 14.0582 -6.9776382 -5.7716436 9.727945 -7.264845 7.9542484 -30.172907 3.6517265 -9.759534 1.8594444 -12.369857 15.556375 0.50376207 3.732495 -9.730462 -7.2788334 3.9604692 -2.034926 16.926208 0.56041586 -8.628496 0.2535237 -2.6964445 -4.6845136 6.731066 -5.2166324 8.720195 7.3800745 1.1512668 -5.3270636 -8.284393 13.179501 11.080706 -0.0073725283 -1.5012136 6.6663003 1.9592924 -7.0447245 10.98127 -11.102439 -10.777925 -4.336203 3.4945803 -9.494503 -2.0432417 -6.309163 9.122559 1.4967043 4.2281513 -8.375784 13.96064 -6.7210555 -7.1985984 -7.816144 -1.3281937 3.478738 4.524103 18.525505 -5.4934497 -4.777126 11.672955 -7.101674 -10.358668 0.43690678 -5.1477265 -0.45498326 17.356842 6.935918 0.088123664 0.108136564 12.207716 10.163728 14.145608 4.3180404 11.631985 -4.194591 3.4270744 -13.9195385 6.981999 -0.36772025 7.288238 7.646006	N-(2-hydroxyhenicosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
9750	-0.6469448 2.3474982 -1.5922887 -3.436164 0.8018077 -4.316118 -0.6848167 3.0666304 -2.5789733 1.7972211 2.0490878 -5.1933775 0.7640583 -3.2653303 -1.6175311 -3.1551995 -0.943307 -0.8662788 -5.876246 2.3611724 -3.5035884 -3.573103 -1.875457 -5.0784464 -0.91184896 2.6007156 1.7447896 1.5564919 -2.565271 -4.2172823 -0.5122369 -1.6041812 1.0760443 4.2923765 1.9835207 2.6925814 -1.9520559 3.8714464 1.0301756 4.97829 -2.750398 -0.4371734 -1.4430606 -0.8583584 -5.303006 0.39861774 -1.1584191 1.2186197 -2.3862548 3.011044 2.3618789 1.3724946 0.29924357 2.1635485 2.2401533 -0.49351317 1.4291319 -0.103036255 -0.23960394 -2.4123535 -0.22702125 -2.1646016 3.5074046 2.9817708 -2.4107895 2.3310065 2.4014702 1.7797368 -0.9060546 1.3135548 1.664278 2.5555644 -4.235246 0.44183213 -1.9375194 -0.70543486 -1.5671846 0.20746762 0.65169775 3.700206 -4.2735443 -2.9506269 -2.1206884 3.3691404 2.5859642 -2.25652 -0.67208904 2.2834587 2.8522537 -0.17446344 -1.1872349 1.1797771 -0.4929633 2.9725955 -0.7822134 0.063622214 0.49474308 -1.8455747 -1.3456273 1.2797565 2.6622813 1.6853296 -2.1241958 -1.3245338 -0.7405238 -1.0256008 -0.22376624 0.27344579 -0.44237155 2.4458046 -2.062993 -1.0214835 -3.3580422 0.34673432 1.6022154 -1.3531173 2.0523088 2.0635736 0.96058106 3.8862278 1.3812782 -0.06654416 -3.5265148 -0.4747154 0.009154428 -3.0565577 4.3218904 4.041137 -0.58795065 0.97587556 5.3936353 -0.41114306 -2.2624602 2.9625149 3.2663014 -1.1867219 -1.2622662 0.5880909 7.06183 -0.00505057 -0.29946876 -1.085945 0.942713 3.1040292 5.049202 -5.258104 -2.4703174 4.1598816 -3.346496 0.87343204 1.892264 -0.44541854 -1.775215 1.409914 -0.52837336 1.0273014 5.015618 2.6498811 3.223889 -1.446224 -4.293142 -0.60837007 -1.2850254 -3.0394316 2.2094612 -3.3991141 5.652323 2.9382548 -2.6249216 -0.17305773 -1.4933629 2.0916235 1.4648106 0.0841943 0.40217182 -1.448316 6.2207265 3.4938636 -4.7340198 -6.227459 2.925988 -1.8924742 -3.5050673 0.61319894 3.5852244 2.7377214 -1.6634654 -1.047826 2.7545567 2.2479835 4.1605396 3.9443069 0.8370367 -1.7190053 -2.5583944 1.5595903 1.8880501 1.9547204 1.637394 -1.3886746 -4.1566386 -2.007478 0.978205 2.4416978 -0.61466753 -1.9183762 2.235711 1.261631 2.244547 2.2305028 0.44401973 1.2640969 0.44608796 -1.5204167 2.4417443 0.98797905 -3.4028459 -0.17737742 3.0393627 0.13656926 -0.60557425 2.0877125 -3.077534 2.6337469 -6.091276 0.76259416 -2.7591038 0.56669533 -3.4683857 2.833919 -1.0196617 2.4213436 -4.35159 -2.0825315 0.9791457 1.7450348 3.3436987 -0.7197721 0.025366813 -0.65469855 1.5143819 0.9559066 -0.07138188 0.017900348 0.18989165 -2.3822594 0.34833172 -1.4964297 -1.7484517 1.4338359 4.645746 0.6743849 -1.0828766 2.3827763 -1.7758509 1.2765017 3.5935335 -3.7176478 0.6984283 -0.8064459 0.3051957 -3.9627817 -0.45607352 -0.8645616 1.8758657 0.39680237 3.1984677 2.2079694 3.513306 -2.0088475 -2.7240276 0.37129778 2.7929387 1.8781004 2.5728326 -0.38134283 -1.0330169 -0.71752846 -0.11347945 -1.1530162 -2.9503155 -1.4777528 0.3183638 -0.28360376 3.759456 -1.1358033 0.6918905 0.8750657 1.9618336 -1.404764 5.7368526 -2.0008383 1.8369108 -0.76341194 -0.38065058 -4.172195 2.0330145 0.9634571 2.7439277 2.6242235	L-citrulline is the L-enantiomer of citrulline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a protective agent, a nutraceutical, a micronutrient, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-citrulline. It is a tautomer of a L-citrulline zwitterion.
5312922	2.0403602 2.4385455 1.129169 -6.3637195 1.7701119 -4.780738 -1.4083182 6.081721 -5.0211506 3.0537856 4.2848225 -8.491992 1.2922412 -4.2116485 -2.108527 -4.1255965 -0.97144496 4.7101974 -7.981751 -0.37828803 -4.6924624 -4.830207 0.2658553 -13.051049 -1.3461233 7.410662 0.99176687 7.563669 -5.589885 -5.6761417 0.004829347 -5.0209794 0.19989029 5.7984896 4.6981354 6.2706027 -4.8501024 14.053285 -1.6022006 8.57029 -3.175746 -7.412719 -0.021229059 -1.6650891 -9.724228 0.14557229 -2.520235 2.6079788 -0.88823557 6.1818967 6.34742 3.6779313 5.0991125 6.2823753 4.1088696 -6.0976214 1.5139457 -1.9112225 1.5308222 -2.4923697 -1.7214566 -10.175957 1.0434314 11.231709 4.6907926 0.56016725 -0.818234 -0.582412 3.404382 -1.5238416 0.6914449 -1.402281 -4.3139615 5.4458113 -1.7154006 -0.650846 -1.619846 4.659197 1.3609922 1.5231932 -6.2102895 -3.3555954 0.055019677 6.9213395 2.705955 -0.9406033 1.7186012 3.1778283 10.084431 -5.3901625 2.1060243 7.028529 5.4446564 0.22648951 0.6531428 -1.1159127 1.6299314 -1.4260039 4.1464176 6.3839707 4.6777973 3.6295497 -5.1506133 -1.3751992 -8.644832 4.7755156 0.8418269 0.8029974 3.353288 8.753389 -3.936575 5.596496 -8.140113 -1.4963877 0.939782 -0.92892176 0.070703536 4.3524156 4.62281 9.199714 10.175368 3.3275273 -6.6843753 -1.7773976 3.0082252 -12.685285 6.720321 9.396529 1.102856 5.308941 10.614403 -6.650249 -4.3755035 4.4284253 6.593612 -1.8836071 4.3489156 2.9375625 13.839815 -0.058733486 -6.1343455 1.4069915 -0.3096542 5.347356 10.160234 -14.432254 -5.5350494 9.739704 -6.724587 1.974456 3.0578566 -0.25085276 -6.291574 2.3403018 -5.1514416 3.830368 6.442336 9.30792 13.820441 -0.911643 -10.375116 2.2085798 -5.1351814 -7.073599 6.5693 0.064389855 6.1130643 9.146164 -4.9817576 6.7040706 3.6527922 7.8670774 -0.022872627 1.4554117 -2.232866 -0.3467551 13.296773 5.3498583 -11.510291 -12.140481 2.4580274 0.39746422 -5.6016994 1.5765598 7.6043158 4.7880735 -3.7282827 0.69246 4.306612 8.61499 3.634905 11.486741 -2.1362364 -0.7379328 -1.7073839 1.3326347 1.9925735 7.0188527 5.186743 0.65147144 -8.390183 -1.1388634 3.147028 3.9019344 0.65071297 -7.8935266 1.448703 0.84224784 0.23882328 1.4072942 -3.7042778 -0.64160633 5.4859524 -9.170872 2.2138367 -1.5328089 -7.9732246 -3.294798 8.152492 -3.2411315 -3.337098 7.3313346 -6.097501 5.3305054 -16.851927 2.7625444 -4.4552355 1.5821857 -6.903231 6.447415 0.32232958 1.7350726 -6.3705435 -4.645146 0.2819174 0.9919013 10.425218 0.40693003 -4.8483105 1.1514906 -0.5519433 -2.6896324 2.0482185 -1.3267816 2.747856 1.5608034 2.90661 -2.134861 -4.5391946 5.908716 6.751396 -0.80381924 -2.538015 1.563984 0.57146734 -2.7764516 6.389712 -6.521833 -6.211374 -5.2166805 1.4728366 -6.977451 -0.51461935 -4.0410814 4.449235 0.20749724 0.93944526 -6.9788976 6.6359177 -3.5777369 -5.412844 -3.1682484 3.2350957 3.9734201 4.723668e-05 9.333844 -4.9873514 -4.0847354 5.0274444 -4.1900573 -6.0042086 -0.39389884 -1.4903582 -3.2456682 6.9594545 3.1774879 2.4656074 -0.71674985 6.2063065 4.2144737 9.123737 1.5288509 5.133248 -0.22734934 2.8967617 -7.5233502 6.276762 -0.86531454 5.0705895 6.0685086	3-oxoicosanoic acid is a long-chain fatty acid that is icosanoic acid in which the hydrogens at the beta-position are replaced by an oxo group. It is a 3-oxo monocarboxylic acid and a long-chain fatty acid. It derives from an icosanoic acid.
11137315	-0.60575587 2.4249024 -0.09869842 -1.4119036 -0.18534887 -2.9964855 -3.2961574 1.3016722 -1.1270375 1.4388595 2.7416632 -2.0139003 0.6992683 1.7088203 1.2988492 -2.069072 0.6617788 0.06634985 -4.2928214 2.168373 -1.7138486 -0.3983717 -0.67802453 -3.2925751 0.305399 -1.2421651 -0.82368135 2.1220455 -1.1935521 -3.2081156 -1.2949874 -2.1382008 1.1768544 1.4667795 0.39494115 1.5557095 1.2022101 2.1846209 1.3125187 1.4489443 -2.1195786 1.0399358 0.36803973 -1.1164666 -1.0973991 -0.7199696 3.4821827 -2.6303513 -2.4914508 -0.331997 5.6954074 -0.21677639 1.7369701 2.7001903 -0.42158854 -0.67554283 -1.3200817 -2.5736403 -2.8491435 -0.039668947 0.37798914 -0.2642818 -1.2957712 0.32170764 -0.5017834 2.4577682 -0.14054531 0.2213551 -1.2223588 1.9541353 0.40905565 1.374139 -2.3886607 -0.44554672 -2.864336 -0.59615076 -2.5894413 0.57183605 2.8064215 3.8642654 0.90064615 -2.3358607 -0.54334676 1.1317945 -1.7907032 -1.838201 -0.206653 -0.084924355 2.2006626 1.2405508 -1.1722592 -3.0990999 -0.9411282 1.2428592 -0.5237427 0.3176214 1.9079875 -1.1096653 -3.6612318 0.032352827 0.41322452 -1.3023975 -2.3141754 -0.7765728 0.67193484 0.30243403 0.8807193 -2.635005 1.0845287 0.7670891 -0.917509 -1.1666653 -1.7353611 -1.3074474 3.366686 -0.28311595 1.7544901 -0.33062816 0.9771882 1.8566742 1.837611 -2.6105568 -2.0634065 -1.3882499 3.3689482 -2.729062 3.0213325 2.2348187 0.9672002 0.34980667 2.12214 -0.32633564 -3.2741666 1.0841188 1.8494912 1.6411617 -0.4128201 -3.8277483 0.71285623 1.9392599 -0.74481833 -0.073586315 0.6414522 1.3689246 5.5453763 -2.5624661 -0.53808355 1.2987734 -1.8834013 0.39134663 3.203927 -2.7446072 -4.793742 0.12158422 0.57682145 0.48250836 0.99573034 -0.9208833 -0.41416794 -1.7023445 -0.592329 0.16317195 -0.972813 0.21089385 3.0413182 -3.018719 5.317396 2.030365 -2.1591067 -1.647027 -0.3917246 -0.7649316 3.5979857 -1.0329164 2.652465 -1.6469419 2.8240938 0.14431623 -1.9200845 -1.5518194 3.8875825 0.5126258 -2.0683074 -1.8231971 0.886716 -0.4006596 -5.536906 1.6239008 0.08212445 0.37956274 4.7858815 -0.062162694 -0.81208503 -0.5621017 -3.985126 -1.4156175 2.1523852 0.04287395 0.24090181 -1.045531 -0.8875874 -4.407903 0.96464276 2.6188803 0.31069878 -0.4353541 1.3895302 -0.8435992 4.110762 2.5648239 -2.4455075 3.9372108 0.6652628 0.9332422 3.6559482 0.6116871 -3.0029185 1.7679912 0.88773364 -1.131996 1.6634815 -3.7967749 -2.817972 -1.575357 -3.8252406 -0.040264472 3.6588814 -2.0068336 0.76134884 -1.0356617 0.74405026 5.937541 0.08470762 -0.40874195 -0.50922847 0.20325485 -2.174782 -0.70203006 0.16513652 -0.053587347 1.6436688 -3.3047874 -1.5435387 0.093055174 -0.6702807 -2.3350434 2.7579257 0.90866315 -3.0332122 1.6916642 0.530058 3.445707 3.2113678 0.13758183 -2.1506543 0.7521491 1.9786866 -3.4508834 1.7889066 -3.3893495 -0.24779734 -1.2114764 -2.4501455 -0.47577265 -2.7849329 -1.4774004 -1.0010251 1.9633033 1.3943578 1.6180453 2.3088999 -0.57439756 2.3522646 7.214158 5.016155 -3.070701 3.3811588 3.9423726 -0.5555206 -0.5985186 -3.8451612 -4.5935197 -4.6997914 2.441124 2.5609975 -1.3128902 2.5110927 -0.5744796 0.9581349 -0.047331676 4.012211 1.4096656 2.964177 -1.695918 1.6987873 -2.3075092 -0.2838456 1.2014105 2.2802434 2.3242269	2-diazoniobenzoate is the aromatic diazonium ion that is diazotised 2-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.
62883	-1.7857736 3.6210437 -5.7685637 -2.0673087 -0.9189537 -9.448247 -1.6380233 0.3818492 -2.4858577 3.8978095 4.654926 -8.364426 -0.7209825 2.2605267 -0.4859154 -3.252091 3.0884194 -1.0501304 -8.158573 5.8338118 -4.141078 -6.6818438 -2.7060359 -3.4324448 -0.18010882 1.014863 1.0454789 3.2520185 -2.924762 -7.2410316 -0.33613408 -2.0786073 2.664073 7.340666 3.6134145 3.860854 -1.5188425 1.2850068 -2.478566 5.565437 -5.1216874 3.8176847 3.3114247 -1.2274185 -5.2047462 -0.56479526 5.918796 -2.2311697 -3.2843735 1.759647 6.742046 1.8509616 3.8627923 2.9194188 0.7590432 3.7105415 -1.2615463 0.02095592 -2.801411 -2.5928085 3.2713637 -3.7214463 2.0635884 5.0561557 -6.854751 2.525188 4.0020885 5.699029 -4.5144053 2.3445482 -0.46161777 4.1281805 -8.472697 -2.8867464 -1.7500365 -6.1928596 -5.8702197 3.3853705 6.771776 8.905693 -1.7139978 -6.7029495 -2.879349 5.557591 1.1121751 -3.123097 3.444999 3.0505137 8.798475 -1.3453352 -4.0851846 -5.3210764 -3.3319442 6.5078564 -4.2456713 5.5675015 3.32575 0.99047893 -6.5127993 -0.67263216 4.5503993 -7.4077954 -7.748639 -1.9370903 6.2032027 -1.8886187 -3.115084 -2.8762994 -2.2737412 4.10536 -4.382183 -2.3642588 -4.297113 -2.7792242 7.0468097 -4.286252 5.9568157 0.7881164 0.55787015 5.733629 1.4754992 -3.2377589 -6.2942405 -0.9151482 7.398502 -6.801725 9.720603 5.75284 -0.93431324 3.9391453 5.034602 3.3526218 -8.48391 5.3853884 10.035024 -0.27776468 0.72731984 -1.085657 7.365552 3.3254228 -2.4689045 -1.469603 0.25467163 2.7451217 13.19002 -6.307246 -4.7779703 8.20125 -5.715098 -0.38012403 6.8290873 -4.860123 -8.922238 2.2829514 -0.5955363 -0.57467043 8.867971 2.6568518 3.1791778 -7.311695 -4.9051895 -1.6961322 -9.271296 -0.8947206 1.1220933 -5.5571856 18.409184 6.454691 -5.817596 -6.3865128 -1.1142513 1.9665598 9.3827505 1.8498461 -0.0014310926 -5.347179 8.606762 7.3107944 -6.2849507 -0.9690865 3.710359 -0.78978634 -6.839067 -4.033468 3.481559 -0.9940129 -5.441084 2.7707813 3.2870674 0.12426317 11.840004 0.8681118 3.4644406 -2.0239167 -3.525601 0.636804 6.477728 1.2501607 -0.012753032 -0.5076754 -1.8997626 -8.982529 3.055308 7.2542124 0.6983743 0.3046893 5.2543683 -1.2432668 6.128274 4.169535 4.329208 3.088152 1.5351186 2.7270474 4.4981785 4.457353 -5.178234 1.8738972 0.49687344 -2.0716753 3.3726625 -8.4179325 -5.728494 -0.48964962 -10.138774 -3.4284897 1.2100639 -0.59739745 -3.6494799 1.8288106 4.289062 8.814923 -1.5586369 -0.79553974 -1.1532423 2.4200313 -0.3504477 -0.42982906 -0.61116034 -3.4163036 1.6490228 -3.7851098 -4.4047685 0.9944171 -0.7376359 -4.713453 2.100858 0.55986285 -5.6899195 -0.7055023 6.259058 7.1016974 -3.0110748 2.3655484 -3.969582 4.9970517 5.219594 -4.8062477 2.7776337 -2.6892595 -2.1126173 -4.6621614 -5.0668707 1.08646 -2.7374406 -3.4724014 2.5327773 4.79911 6.1077776 1.6735733 1.7777646 -0.606473 1.8759612 7.520361 9.368417 -3.6284688 1.2099935 2.4244742 -4.183571 -1.6038575 -7.1609225 -5.9567127 -3.2850578 5.9099894 5.486478 -5.4748044 0.17108244 3.930964 4.6969514 0.24342297 8.885519 -7.291999 10.053256 -2.6820283 -2.1146424 -12.849994 0.38495442 2.107255 5.8277097 3.226211	Amoxicillin trihydrate is a hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has a role as an antibacterial drug and an antimicrobial agent. It contains an amoxicillin.
90008	-0.8064401 5.636815 2.284711 -3.368378 -3.2085402 -7.1283574 -2.382439 0.95381206 -1.0488914 1.618818 3.7206547 -5.080697 -1.8306848 0.7565737 -0.6739031 0.24415013 -0.15460786 -0.97013545 -8.176932 3.0835576 -4.3171268 -5.1002603 -2.123989 -4.140528 -2.510669 1.991217 1.9849044 3.3622792 -1.6647769 -4.5697894 0.5595308 -3.5514464 -1.2111832 2.886089 4.0092406 4.161672 -2.0749176 3.8639505 -2.3889976 3.2871256 -3.0301535 -0.8611328 -0.7753349 -1.5161711 -2.1985395 1.6261036 -0.034681603 2.9878001 -1.9691298 4.7741218 3.6200247 1.0875652 1.4404196 1.1688194 2.6888075 0.28816253 1.8502054 2.575267 -1.0753517 -1.9066203 -0.46325505 -4.2436295 3.344853 3.9544587 -1.4699993 0.089119524 3.1579335 0.6977797 -1.5320851 1.1004388 1.0707365 4.264833 -2.080744 0.63953614 -2.4841945 -0.852082 -2.5632994 1.6409737 0.31369278 2.1299307 -3.2059975 -3.109294 -0.09151475 1.6784202 2.2978852 -3.4930038 3.4343095 2.9626462 5.5844274 0.28329176 0.035523467 -2.6638377 -0.06732734 1.5413381 1.6661553 3.591219 0.45701364 1.1481133 -2.4311013 0.5348343 3.3400352 0.412633 -3.8143528 -3.9645011 0.33017376 -2.8047936 -3.6666968 4.621387 -0.028510727 1.1937735 -1.1904657 -3.2710102 -2.1623654 -0.9047393 3.3102 -1.926308 -2.6852026 2.4522636 1.9135302 3.1347268 1.5760448 2.264669 -5.2668147 -0.13389394 0.45903242 -2.0781932 3.6883273 6.0144873 -1.964192 1.298059 2.5202887 2.5331686 -4.1050477 2.8558528 5.400858 -0.7457315 -0.6874763 -0.054241583 8.222468 0.2752052 -3.1289585 -0.42731458 0.31545502 3.4262767 6.114116 -6.7711897 -1.3166313 2.9667354 -1.1292123 1.2603347 1.0762691 0.6703645 -5.583416 1.0487746 1.7091404 1.7187096 4.8115864 3.7419586 4.6813726 -1.2382853 -3.9976373 0.30460095 -1.3729854 -3.095204 0.9193649 -0.07244452 6.850339 -0.42764175 -1.6599256 2.5662806 -0.1749041 4.283997 2.2169755 -2.0054076 -2.8816164 0.7130548 7.0070815 6.5175104 -2.9514627 -5.2260923 -1.7065747 -1.3716102 -4.994051 2.3045156 1.7786654 -0.28095198 0.6843273 0.216175 2.7933247 2.0154438 2.2907822 4.3669252 0.92865884 -1.0203995 0.8191245 2.2364712 2.8674495 1.6287358 -0.5243283 -0.961115 -0.4252699 1.478483 2.751523 2.156804 3.2780406 -0.7845648 -0.84695244 0.64537764 2.0249593 1.5264437 3.739497 -0.8184042 -0.48228556 0.4413801 -0.46295035 1.990319 -2.7453709 0.6111983 4.107093 -1.8614504 -1.0473 1.405864 0.017693667 3.4008367 -4.8641047 -0.437562 -1.9963802 2.9562483 -3.0696738 2.9300547 0.933109 1.705104 -1.7678404 0.30843002 2.2114701 -3.033566 1.4827497 -0.17562498 -3.7309775 -2.4272776 -0.44095218 -0.4648734 0.8219323 -0.94444275 5.2181597 0.4099508 -2.6804774 -0.55108774 -1.3541625 1.952582 4.0753393 1.6938154 -0.47227445 2.79758 0.788634 -2.0106785 1.4591446 -2.2500212 -0.87429655 2.2688842 0.7938269 -3.814684 0.4065335 -0.79986775 0.6616921 0.9260768 2.5776808 0.14175856 3.504203 -4.2609982 1.3258462 -0.05890426 -3.3482585 -0.25694734 6.2966127 5.8913527 -1.2504253 -3.635921 0.3689731 0.6771347 -1.0058361 1.1883049 0.3217927 0.7603289 5.852698 -1.4322805 -2.1963825 1.1992148 4.538366 2.112393 3.0551856 -0.9672861 5.7594695 -4.81825 -0.89185315 -5.75875 -1.8762056 0.50483114 3.7380545 2.7061079	D-psicose is the D-enantiomer of psicose. It has a role as an antilipemic drug, an antioxidant, a hypoglycemic agent and a plant metabolite. It is an enantiomer of a L-psicose.
71668281	60.493755 154.55634 -26.231985 5.037362 38.18528 -171.18834 -45.094757 111.670334 102.18724 57.558025 77.11899 -116.515755 -18.766771 167.46066 25.654839 -23.155754 59.510334 2.9014204 -248.21088 118.0595 -88.39219 -96.63248 -139.15512 -51.108192 -105.48961 -1.5431261 -29.267027 113.0746 -13.194728 -99.90852 12.342521 28.68396 37.118076 75.84563 146.82677 9.685066 25.90273 82.43669 -1.9716269 -72.98406 -54.3882 65.32456 -9.374033 -47.217556 -96.125984 -8.651905 40.521378 5.145032 18.801567 40.495293 112.54583 -60.050552 52.561714 68.01839 81.79484 -56.253647 -30.642292 -53.453968 -97.3006 -54.06183 26.291752 -25.77076 45.981934 96.61916 -67.76332 -8.158126 10.735823 52.981247 42.06763 2.4260492 11.103707 28.364077 -121.82148 40.597397 -9.542604 15.707474 -131.36172 118.54521 57.127487 61.7748 -45.306656 -90.246864 39.9865 52.87098 -40.86694 -14.194669 112.96023 34.684776 98.80529 -103.58559 -34.543083 -27.697205 34.950626 5.39694 -60.89614 9.076208 81.31147 -40.79493 13.701438 -25.236816 20.788656 4.4089813 -130.46407 -14.78701 71.4078 -8.303501 56.1552 -47.740772 14.12722 125.44949 -91.62207 -21.670134 -29.360523 -23.491657 148.7203 -38.211594 2.3618093 -5.2146945 122.41596 71.3874 113.21513 -18.802301 -212.36322 -18.876736 110.08082 -135.29243 204.27219 76.55344 -23.18268 120.705956 63.145725 30.564127 -153.65416 135.87375 223.28786 18.824635 99.92483 10.981205 115.95906 153.41003 31.258923 -36.755035 18.212353 80.11214 193.64006 -44.817295 -48.264576 194.17485 -141.43259 23.782764 130.46275 18.73481 -211.51291 -21.95008 -41.28418 52.970394 161.45123 124.93874 110.446144 -85.776085 -81.33609 -33.747406 -208.14865 -31.786852 23.943016 -105.480965 251.49625 75.22447 -83.080505 -37.530285 53.608753 -0.8598066 115.87368 -64.43877 21.797928 -33.938293 119.46587 32.09925 67.59744 71.947754 -21.180536 8.961126 -17.723156 -37.00877 104.214516 -37.25063 0.89461756 -44.993332 14.672963 -60.889202 121.29657 18.195045 4.637464 -21.723896 -50.094925 72.1542 -17.305096 -63.495594 -46.04412 4.98023 -9.331287 -80.39256 68.871796 92.4961 83.80213 55.887077 22.41958 -86.06026 71.80511 82.11742 50.71142 43.647503 -26.635756 89.33305 -10.531054 88.679016 32.61235 66.271225 16.679148 -53.822712 -35.0618 -184.4185 -55.77965 25.237011 -89.51593 -103.13349 -50.253746 -61.300995 47.267593 -59.523785 11.574761 76.95097 8.954857 13.877103 -42.173817 12.820188 113.25294 -8.483985 -13.815979 -47.924725 28.039824 -88.28501 -60.138744 -8.987728 50.423855 -29.947706 28.197676 -56.228645 -11.920403 -25.426622 70.91836 63.231194 46.504936 -0.82770085 6.0387917 101.89023 -14.422891 -168.27594 -48.12874 -24.523026 -47.36085 -27.460407 -47.3543 34.48703 -1.8243669 -48.109688 18.88082 10.2977 4.341076 10.734584 20.947052 61.62998 62.62568 -57.780018 163.3074 35.997005 48.969376 -95.856804 -6.1796165 20.671284 40.560913 -99.72068 -41.716316 18.07117 36.625053 -124.1868 -18.467297 -67.769035 39.161926 -47.765564 0.915022 -61.08903 143.1263 -49.2057 12.976688 -91.91629 -44.31214 22.25396 -6.351352 48.121033	5'-d[CGAGCTGCCTTCAGTCG]-3' is a single-stranded DNA oligonucleotide comprised of two deoxyadenosine, six deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence d[CGAGCTGCCTTCAGTCG]. It can exist as a hairpin structure in several different conformations.
11980300	-8.18393 27.854862 -8.456085 -12.287891 11.192522 -29.747122 -37.893246 18.968174 -18.465805 13.678512 19.645256 -23.647533 0.00093411654 33.05117 20.643671 -10.86012 5.9671435 5.4120946 -32.931858 13.491107 -23.873838 1.0941327 -5.5207906 -20.299667 1.5484126 -4.015106 -11.547348 22.914051 -5.714115 -19.083527 -7.0944486 3.933589 12.621373 2.8982317 -1.5532165 15.748325 12.317388 7.613012 5.5485697 -4.3242044 -8.897339 11.881975 9.480061 -14.23933 -11.060903 -13.019964 35.201096 -14.972085 -1.3862125 7.3618317 29.270826 -1.5895691 13.182665 14.937588 -14.815538 -7.9504414 -12.453039 -25.190075 -23.914108 -1.0635912 -5.2648196 2.5717947 -3.0354595 1.013503 -8.603172 13.252185 -11.392757 0.46445286 -11.305935 17.683796 -2.3385715 8.818869 -8.275886 0.9049964 -6.0461974 -0.16596775 -17.154362 28.521744 23.140265 29.977894 13.889302 -10.820912 12.963268 2.2893572 -15.804296 -0.0016374737 10.919347 -17.223152 27.811064 -11.389443 -6.7114353 -37.531284 -2.0487056 -1.7245095 5.762541 0.61454237 -9.347549 0.0633349 -28.61142 -0.43679398 -21.225414 -12.561757 -17.889471 -10.044541 19.218798 2.9990342 4.4572244 -18.21942 8.254217 6.988422 -10.112184 -20.43658 -20.330023 -15.493022 30.299013 -17.147615 19.140505 8.90349 11.696547 22.258356 8.099706 -6.539777 -28.252645 -1.698668 40.81027 -21.195887 21.454865 20.038815 4.221429 -0.46283644 20.754156 6.142973 -28.559305 5.4695444 28.670176 17.588625 -16.53898 -31.94927 -2.0080798 24.649593 -5.186401 0.7734454 1.0945066 21.878029 39.093204 -25.260588 -6.4142447 2.4326763 -31.52494 6.328743 49.18281 -27.726171 -54.496178 9.502491 -9.265729 -4.7503095 9.790598 -0.4715504 2.6646888 -37.298615 5.658596 -2.9618773 -22.763266 -10.625996 22.63527 -12.922991 42.740654 12.270867 -6.593322 -16.148165 -6.6620383 -15.664074 31.194231 -8.555534 19.432674 -20.16186 11.0186 -11.831881 -19.121906 1.3811502 33.355446 -2.624414 -15.562569 -11.416651 20.212723 2.793494 -33.175022 13.493582 -15.354189 -6.177818 37.72979 -17.749365 -5.6308627 -13.915713 -27.365797 -15.614452 8.552867 -4.537372 -5.340332 -6.2787933 12.318979 -42.170483 6.72422 11.707133 3.413453 13.524518 2.4126837 -13.401121 36.13525 11.021899 -3.998259 39.472397 11.04966 20.955338 21.104544 11.308573 -8.720978 14.775428 -6.569747 -16.753906 11.16033 -52.17343 -26.174185 -19.71152 -28.050533 4.633248 35.104767 -14.961001 12.744838 -21.078167 2.7161868 39.43785 15.957927 -10.261621 -13.221312 -0.19173978 -11.927771 -1.1379622 10.944311 -3.8945386 -0.585885 -30.68546 -21.706564 3.736859 -2.9057746 -15.318455 18.881516 -3.6175895 -22.885765 5.5690546 8.723454 23.156652 25.35225 -12.747705 -14.592256 3.0695777 14.395832 -18.200161 0.36625746 -32.828457 -8.941559 -7.965078 -32.25026 24.233347 -29.377508 -7.5689125 -15.562945 1.7794057 -1.4198451 23.609709 11.956038 -4.6553607 8.285749 36.31863 49.400448 -21.263523 18.268574 21.5573 -3.7386637 -3.499125 -25.586046 -37.504635 -15.235857 31.693422 10.381299 -13.989057 21.889688 -8.200214 15.301584 -5.8901634 6.1208315 13.815208 20.337906 -14.057824 9.276318 -10.934534 7.1098695 4.9994245 -4.1133738 16.385391	Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.
7732	-1.25221 2.27836 -1.0521755 -0.9799205 1.6403352 -3.8677344 -3.7448647 0.6482513 -1.87184 1.2402946 2.9090877 -3.5581896 0.77358985 4.1519227 2.05597 -0.8348039 0.69615215 -0.057227794 -5.250476 2.331575 -1.5098199 -0.93601775 0.25206292 -2.5980067 -0.0018255264 -0.60095626 -1.4220338 3.2520716 -1.03686 -1.9024658 0.41016978 -0.12810653 1.7596794 2.15692 0.16313455 2.0119634 0.091895275 1.1466645 0.57196665 -0.9715869 -0.7976303 2.1967869 0.6411256 -2.0389132 -0.7205783 -2.4368625 3.229002 -2.1838226 0.091569945 1.3967896 2.9283383 -0.36695498 1.5121098 0.73552114 -1.3232625 0.0055996478 -1.5737718 -2.9565973 -2.4958968 -1.1823931 -0.56483895 -0.056264028 -0.75403893 0.7261106 -0.60040796 -0.07264215 -0.08107192 0.026086666 -0.86121494 2.1102216 0.46858415 0.69802934 -0.7734846 1.0118108 -0.79934865 -0.59936416 -2.640344 3.252459 2.7417557 3.402314 0.7668321 -2.347859 -0.10666835 -0.25979474 -0.41525632 -0.8538554 -0.23188107 -1.1852171 3.7803864 -1.0001174 -1.1857044 -3.0241988 0.3324602 0.5939872 1.2035333 0.39007187 0.6799509 -0.497571 -2.31152 -0.41996798 -1.3062522 -1.6312541 -2.1317594 -0.8724797 1.6228278 1.4242512 0.8801981 -3.5006018 1.3097639 0.90757734 -2.2500226 -2.2319834 -2.4015 -1.1021327 3.8214011 -0.8857993 2.6223233 0.39662775 0.29107997 1.4607441 0.80493796 -0.94114375 -2.2279525 -0.18452553 3.3368754 -2.7837162 2.52087 2.2810347 -0.6471157 0.95196885 2.170555 0.8597331 -2.7252681 0.9684652 2.550493 1.4579406 -1.1926799 -0.8240616 0.5250506 1.8001264 -0.47477153 -0.13158944 -0.30551976 0.7980451 4.8524914 -2.5590034 -0.6588541 1.1417422 -2.8202949 1.3118607 4.5716047 -2.1645405 -4.8050394 0.76369655 -1.4497746 1.3347663 1.9810866 -0.1580542 1.0535564 -3.6237292 -0.672597 -1.0665693 -1.482553 -0.9608137 3.7128186 -1.7096984 5.1574264 2.9072356 -1.4795995 -1.660889 0.768099 -0.51645577 2.762124 -0.4129978 2.2621362 -1.702193 2.1785526 -0.2543884 -2.0509653 -0.13817813 2.8594153 -0.13212395 -2.1527727 -2.026548 2.436639 0.12894997 -3.1234825 0.33992368 0.05564427 0.18065283 3.0749786 -1.6012763 0.20905939 -0.818081 -2.7690506 -0.55168897 1.120755 -1.0205331 0.015432954 -0.80108845 0.3453387 -4.093542 1.0187936 0.8564387 1.1052188 0.5418789 -0.21867368 -0.72719663 3.544296 1.4049568 -1.4825704 3.369634 0.68566686 1.1468393 1.8920871 1.2815965 -0.8124985 2.7241893 -0.18073007 -1.97601 1.7633884 -5.457167 -3.2867584 -0.652457 -3.2298906 -0.17544034 2.7845979 -1.4299449 0.5750323 -1.6117264 1.3129044 4.971554 0.07486236 -1.2031 -1.3045349 0.81143403 -0.8294745 -0.2776372 0.9504376 -0.8208463 0.3407882 -1.517659 -0.4307471 0.38694102 -1.1504178 -1.555143 1.7770002 -0.779887 -0.9713076 1.3032267 -0.23797897 2.2016554 2.2643733 -0.0012153164 -1.459372 0.5990343 0.596324 -2.3040404 0.077968754 -2.6872764 -1.0717435 -1.170326 -2.665031 2.2084782 -1.8607056 -1.0221261 -1.278786 1.3246939 -0.30798125 2.4874868 0.59008676 -0.5147417 0.60069674 2.3771937 4.512627 -2.2988224 2.391841 2.0184972 1.0945989 0.09433481 -2.791454 -3.9592423 -2.3301895 3.470645 1.4483593 -1.8420107 2.7930906 -0.25490093 1.3542691 -0.98435515 1.0000097 0.5422251 3.330011 -1.4453421 0.84963894 -1.9262815 0.2990343 0.19006154 -0.052360985 2.0755417	P-anisidine is a substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has a role as a reagent and a genotoxin. It is a member of methoxybenzenes, a substituted aniline and a primary amino compound.
23634402	-0.36605972 7.30617 -5.4934072 -3.9466412 0.97695607 -9.010595 -10.219077 3.172466 -3.8041124 3.6171658 7.753773 -8.654503 -0.42846572 9.163222 3.043091 -2.7576232 4.634394 -0.32829916 -13.033102 7.011614 -7.566747 -2.9623654 -2.187075 -7.450327 -0.22945446 -1.7308948 0.16533114 10.493733 -3.4387891 -6.1412597 -3.2986846 -1.4515136 3.068149 8.860393 1.1828148 5.684145 1.7852021 4.5230484 -0.78965867 -0.3681634 -5.223612 1.9524785 6.6207867 -1.8832562 -5.595581 -3.680052 10.244214 -6.4789433 -4.2059665 5.3925304 8.3457575 0.35319942 5.981097 4.5874233 -1.5876818 2.2457647 -5.4412985 -4.046167 -7.024376 -0.8440773 0.6587329 0.059061617 -1.5540609 4.911366 -5.7859597 3.399473 1.2563877 4.188195 -1.3598776 3.9057074 0.7574583 3.8974426 -2.417344 -0.780421 -2.5218077 -3.7094626 -6.0606437 8.453701 10.689168 10.9976225 1.6472175 -4.7466817 0.9590788 3.2650084 -1.9153184 -3.8224137 0.05919697 -1.5830222 10.132869 -3.5352843 -1.5842198 -6.299633 -2.3116333 3.5122652 -1.9570465 2.9119325 1.5461098 -2.0582263 -8.357083 0.58688265 -2.8629515 -4.600533 -10.016518 -0.8941016 6.683949 1.5758537 -2.3668535 -5.7846303 -1.6692063 4.820375 -6.1761193 -4.8848357 -1.976866 -4.264509 5.990286 -4.4931703 5.844022 2.7683127 1.0162193 9.531747 2.4334092 -3.7097745 -6.855445 -4.6189513 8.804449 -6.614667 9.759314 2.8694217 0.061484396 2.6136239 8.306951 -0.79735684 -10.288429 5.9009714 8.602626 3.3900323 1.63636 -4.2105765 1.6147909 8.356621 -2.8443532 -1.5183291 -0.98707795 2.8154716 10.838961 -4.472342 -4.72413 6.3419676 -7.825341 0.63852686 9.336798 -5.6236835 -10.41824 0.49018037 -0.11134796 -3.1113212 5.9007683 -1.2913005 -0.64550275 -7.860153 -3.5936673 -1.3670627 -8.245214 -0.7468742 2.3064013 -7.6580076 14.117294 5.110037 -6.211083 -5.885045 -2.5231185 -2.7785518 9.629674 -2.2355921 3.1222231 -4.507556 5.4711833 1.2750515 -5.09268 2.0730026 7.912255 3.025637 -5.129031 -2.3630161 4.730083 0.8054791 -7.798935 3.1972349 -0.39963982 -0.051336393 10.136892 0.21731168 1.3293278 -3.1938546 -6.36814 -3.12104 4.0402455 -1.6014466 -1.128492 -0.6674626 1.018077 -12.896849 2.9113586 5.8442307 2.4701846 4.6437407 1.0170091 -2.638812 7.6550894 5.6589127 -3.132377 9.285922 2.16954 3.116154 7.929987 3.3037007 -2.9031816 0.7245705 -4.846243 -2.3071558 3.476361 -10.306171 -8.605961 -2.6812365 -6.80958 -2.0214868 6.6166306 -5.980076 2.4616988 -2.974802 3.6950152 10.832124 3.6259212 -1.7022157 -2.305144 3.7425017 -0.87009025 1.0451734 0.6968614 -0.3166357 -0.87198025 -7.7077737 -4.208535 2.494887 -5.899014 -4.275011 8.302668 1.3680352 -6.217744 -0.5802111 3.61666 7.118887 5.3303056 -1.0831753 -8.00969 1.1163809 6.364659 -5.2204657 2.568777 -7.1694098 -0.362315 -4.030109 -6.984042 3.1518908 -9.384634 -3.043375 -0.7704484 2.7616029 3.010303 6.8038454 3.415291 -4.7623777 2.580701 12.861927 14.048469 -8.224578 2.8481686 5.1504874 -1.2246407 -4.5685616 -12.449274 -10.303121 -5.104822 8.550713 3.8203757 -5.3771844 4.2690864 -1.7620966 7.916798 -0.8254384 4.321151 0.20528239 9.1503935 -3.7081113 3.2446644 -6.2989564 3.1757064 2.7317197 1.599933 6.3840027	(1S,5R)-benzobicyclon is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.
71306337	4.036937 7.3591466 0.61407787 -6.5235543 -0.73551613 -5.6534433 -4.9345117 3.9961863 -8.183314 5.481599 8.498001 -7.674314 3.4371953 1.0487849 0.7487304 -4.531665 3.43639 4.7128973 -11.532953 2.4489028 -3.2185163 -3.9649353 -0.24179283 -10.467272 -4.5830407 5.479591 3.4878983 10.0476265 -5.7915034 -6.4067636 -0.24558367 -4.1219354 -2.395413 5.7789574 10.68147 7.301799 -1.5256166 8.910673 -1.028652 5.8083496 0.21103083 -7.0677776 -0.6375967 -0.8150238 -8.804945 2.786715 -1.4023793 2.121431 -2.0559173 3.8549001 6.773009 5.1240706 5.3944 5.9117975 1.8222632 -5.1664205 -0.72410876 0.2857026 1.7106664 -4.464795 0.115071595 -9.498265 0.48209596 10.97359 3.3604777 0.9898001 1.5474786 -0.82741356 3.9664013 -6.4060917 4.1063147 -1.1652322 -5.308175 2.6449523 -1.9537337 1.7828733 -3.4004333 6.8118906 2.979543 2.8935144 -5.140897 -0.29100716 1.859244 9.307279 1.713403 -2.0067077 -1.0338593 0.4211601 10.428919 -5.899845 2.718194 3.894782 6.6118174 -1.645502 -0.4323399 0.5528741 -0.7477863 -0.17391081 1.3919971 4.352063 4.5239954 1.8464469 -5.7444596 -2.2384176 -6.32476 5.9854264 -1.7451581 2.3951418 3.4769418 6.7986865 -4.972809 1.8295244 -9.746731 -4.092949 -0.7846849 -0.21778443 -5.1332607 6.7031503 5.5879107 9.646391 11.456708 1.7039084 -0.12829025 0.91213685 6.0175524 -14.843754 7.8231235 11.001718 -3.4144166 6.6776433 9.871817 -5.5443735 -4.157044 2.5505278 7.299926 -4.917103 2.7350705 1.1904092 12.69532 1.8308985 -3.762726 1.0302873 2.346752 5.302865 8.908785 -14.521368 -4.7274575 8.36462 -6.910346 -0.19071002 -0.3201081 -2.1188405 -8.962891 3.5896873 -1.8400338 0.5775842 1.8784617 9.145419 13.257317 -1.5810897 -10.188253 5.414291 -1.6282502 -5.603933 7.9150944 0.5574795 4.6058745 9.145436 -3.3536346 5.4374332 0.62735206 8.945314 -0.99286604 2.4312525 -2.5203605 1.951947 12.410323 4.171778 -8.187483 -8.160573 1.9632653 1.2561879 -6.7654295 0.3883512 7.0870185 4.1600575 -4.2411847 -1.389093 4.277505 7.4144654 3.0681136 11.250399 -0.15181938 -2.6449714 2.3204398 4.5510645 5.20673 4.3169794 6.0017347 1.6480258 -1.5523413 1.3757689 1.7537656 0.978498 2.1145144 -5.556446 1.2202109 -3.5682287 3.3585582 -1.1641862 -2.2767315 2.228383 6.2230997 -8.514895 3.5835717 -3.251668 -2.1554809 -5.3127522 6.8313003 -3.9890056 -3.3107576 7.841538 -5.1016464 4.5608296 -15.343351 3.6546793 -6.885179 0.5615702 -4.6847363 6.3743196 2.6629746 1.826405 -1.6560231 -4.3543468 2.4989686 -1.3136126 7.9355187 -2.2981315 -6.2639685 -5.109005 -3.101073 -2.112723 2.0563202 -3.0956175 1.7825879 4.2590275 -1.3869125 -1.0997957 -4.7605095 8.446557 7.5120907 0.7903346 -0.91266876 2.6714664 2.29857 -5.0696197 8.72424 -3.2027855 -7.89971 -4.8225756 3.8892221 -5.612129 -3.074252 -3.8710732 3.0003688 2.7714553 6.3139777 -4.5520787 7.618705 -2.6656213 -4.235464 -2.8219733 0.6361738 2.1991525 -0.10003398 10.850877 -1.9948264 0.6379638 6.277177 -4.469357 -7.310956 4.0724096 -2.6489692 1.0304229 7.561471 5.1272564 0.8331008 -2.0257132 7.1700706 6.4553947 6.4976945 1.8019905 5.1185384 -1.3523495 1.9926662 -3.8493717 2.7903655 1.0408634 3.4177508 3.1584866	8-HETrE is a hydroxyeicosatrienoic acid that consists of 9E,11Z,14Z-eicosatrienoic acid bearing an 8-hydroxy substituent. It has a role as a metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
17463	-6.586888 8.017758 -11.351816 -4.1009707 3.3236084 -19.137115 -15.392852 4.8849163 -11.548028 10.715151 15.036583 -18.304642 1.2150311 12.559158 13.359694 -2.794103 5.956107 -1.3965888 -25.009733 9.854471 -13.559383 -3.883197 3.6906908 -11.984118 4.127889 -5.4940777 -1.9081268 12.988973 -11.11025 -12.731883 -7.763022 0.055437673 4.389169 8.983142 -6.049578 11.791026 0.96647877 6.3681316 1.7519972 1.2860088 -6.5335207 5.903721 0.56176007 -2.461156 -4.948787 -5.042032 19.709734 -12.039588 -8.209713 11.772829 12.7053385 5.9767256 8.602459 7.6807795 -0.8287103 1.021286 -16.022839 -4.901131 -10.646812 -1.2073272 6.756642 -1.683142 -0.73224145 -1.4904195 -7.939775 6.122805 2.0200963 3.884731 -3.9284427 7.4449677 6.333205 -1.1371922 -5.242717 4.314804 -6.610255 -7.0173726 -12.265794 10.551827 19.512026 20.800608 6.1190042 -13.431154 -3.1832275 5.944806 -5.6727967 -3.7337534 -1.3204412 -0.64904296 15.07312 -2.1814682 -0.2984154 -13.115501 -8.889308 5.0146537 4.5577884 3.803371 9.426909 -8.261028 -14.117983 3.8939319 -11.809598 -3.4298875 -15.578472 -2.659709 12.609857 -1.7729634 -0.68317306 -10.63407 4.96252 3.6312795 -18.606642 -2.2224655 -7.8331876 -6.275489 12.50943 -5.9264016 10.1973915 3.6919613 -3.1015098 16.85004 5.0467744 -6.370173 -10.4550905 -11.241098 20.416061 -5.767024 10.045096 12.95537 1.2760798 6.9364824 10.215663 -0.050670512 -11.612262 6.2067146 6.2460384 0.16166453 -4.747786 -19.63004 1.6716384 10.377521 -9.617077 -4.0970883 0.9477195 3.5063837 25.732422 -8.278099 -8.9170475 5.601048 -14.186908 0.09907837 22.965141 -16.273928 -15.000248 -0.4867801 -2.9355223 -0.19711536 7.8281217 -1.4700447 1.4975533 -10.437311 -1.0988003 -3.0092661 -11.738492 0.5763593 15.26695 -6.8266063 21.232534 6.0415435 -9.068136 -13.032197 3.2841082 -2.0224397 14.695203 -1.4900856 6.9814563 -2.073613 15.893471 2.7554169 -14.755942 -2.0289443 14.700365 4.127501 -10.502985 -3.6199262 7.5721035 6.1276593 -14.391922 6.5150313 -2.2278395 -0.66234076 20.007195 -2.2078724 4.238053 -1.2216865 -14.771648 -5.872006 10.303451 1.4352422 -2.5373363 -7.721798 -2.1930075 -30.143774 6.8289676 7.9207773 4.764246 6.365222 2.3462045 -3.3281243 18.035711 9.521468 -9.292869 20.037506 4.005179 6.2185993 11.580466 5.393924 -4.328931 6.7665033 -4.470751 -9.439587 -0.116428845 -20.30462 -14.069014 -5.565171 -12.448001 1.2639613 17.567484 -4.3474565 6.4740734 -5.945167 4.558954 22.464626 2.1515706 -1.8730129 -7.7974133 4.083764 -6.6109495 0.5922122 0.36137182 -4.3206453 3.587385 -13.994992 -5.717265 2.5688925 -5.414575 -5.0934534 14.946605 -4.6149592 -7.023701 8.950679 1.0126803 15.358098 11.220322 -0.81578547 -15.574424 1.4539115 6.400843 -8.360086 3.1518505 -11.32615 1.8344591 -9.458232 -7.5299215 8.055012 -15.763861 -3.9949305 -5.266425 7.8809166 -0.07465089 12.041948 3.1214664 -5.3035827 0.86541724 24.338154 22.043604 -12.465785 7.319327 12.529437 7.8475075 -0.24596535 -19.197275 -19.735594 -8.144203 16.000776 16.877876 -11.8740425 16.606922 -3.0360978 11.380507 0.39258438 6.3091574 -3.249335 16.071468 -5.7431817 3.587005 -7.08186 3.6664429 4.8063097 8.349712 8.116636	Sirius red 4B (acid form) is a naphthalenesulfonic acid that is 7-amino-4-hydroxy-3-({4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2-sulfonic acid in which one of the amino hydrogens is replaced by a benzoyl group. The disodium salt is the histological dye 'Sirius red 4B'. It has a role as a fluorochrome, a histological dye, an environmental contaminant and a poison. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, a naphthalenesulfonic acid and a member of benzamides. It is a conjugate acid of a Sirius red 4B(2-).
5362123	0.60411006 8.489012 -3.0263824 -5.231347 -0.26508892 -8.522543 -9.117302 3.6594014 -7.0436625 4.359728 6.4180903 -8.246807 0.87448466 6.4067836 1.4848827 -3.0719008 4.582188 2.4178257 -8.644055 6.4222403 -6.8932166 -1.8829333 -3.489094 -8.573281 -1.4054959 -0.3334335 0.42540905 10.358076 -4.239449 -8.20089 -1.8089255 -3.1760612 1.1166676 4.965586 1.8900828 4.6329365 2.548677 4.8801384 -1.8154 3.8579082 -6.0013056 2.6643429 5.5493793 -2.8770883 -6.4007654 -3.311404 6.9749093 -3.4950647 -2.00384 2.9515526 8.429963 1.2289228 2.5885704 3.2735891 -1.8151847 -1.5745064 -0.6257987 -4.063328 -5.3317394 -0.6226959 -0.49739224 -3.063207 0.7063993 6.584209 -1.2679081 4.6218586 -0.19410487 0.28028083 0.33432907 2.941953 -0.07524283 3.8777256 -3.9618278 1.1927947 -1.42872 -3.321201 -4.4430265 7.983327 5.6578436 8.595626 -1.6048014 -4.3718514 0.7414251 5.087371 -0.9958888 -4.3655725 3.4291196 -0.6546109 13.141045 -4.0092216 -0.4625749 -4.07987 -1.0893923 3.1510313 -1.5150907 3.8531125 -1.8347049 -1.3995198 -6.147865 1.0656701 -1.7256373 -3.588253 -7.610094 -3.389401 1.8949417 0.88216853 -0.93673736 -5.613173 -1.7107474 6.745377 -3.194942 -5.561481 -7.2222548 -2.272181 6.6694655 -5.518798 4.0148883 4.3410807 2.0271444 7.413362 1.505059 -0.47897574 -6.996851 -1.3775254 8.954324 -10.047418 8.978189 9.618407 1.6775582 3.8575983 10.105169 0.67814565 -10.495202 5.2661343 9.416136 2.7751472 -0.8295413 -2.0954 6.110091 4.5673532 -3.9314804 0.22338323 0.80947304 5.427962 12.271142 -9.448501 -3.5141127 5.4901223 -6.8461328 2.954681 9.154914 -6.516317 -12.005075 2.2159925 -2.4591334 -0.705711 6.414444 2.6967456 5.6865015 -7.1256995 -7.581766 -0.1364451 -9.660975 -5.7863116 2.7938747 -6.5511765 15.451877 6.0572996 -5.222321 -2.5077138 -0.96886367 0.37476417 7.9791503 1.8998706 2.2292306 -5.6134067 8.441988 5.832386 -11.229676 -3.5363948 10.422324 0.42323387 -7.7134814 -0.34301063 6.828314 1.9685841 -6.476678 4.9856763 -1.6948874 2.9983199 10.717178 1.8127499 1.3094289 -4.5470634 -5.559012 -0.80824673 4.811185 2.2394385 0.71784115 0.18269958 -1.0508064 -10.787051 1.706705 5.3454328 1.3002927 0.83235896 3.735623 -1.9657342 6.1213603 5.7546067 0.55447054 5.7352614 3.5240715 0.38579315 5.9492726 2.027146 -5.982905 -0.9257336 0.37110737 -2.578818 3.8501346 -6.838246 -8.360846 -1.6933 -12.937715 0.17929643 4.035998 -0.9427838 -3.1013734 -1.4266167 3.1544921 7.106662 0.6937184 -3.148301 -0.98100305 2.3390076 0.8774905 1.3375317 -0.54380244 -1.4111738 0.3711464 -7.3146486 -5.4134717 0.32387513 -0.8233872 -5.1687207 4.4762306 0.18874618 -7.457395 2.1611967 6.816198 8.810005 3.8526385 -0.9567384 -5.7791624 -0.34098408 7.0308123 -5.4245973 -0.10688053 -6.5239525 -0.25142315 -4.092734 -7.3333287 0.9533073 -6.0504003 -1.9159 -1.6715229 0.7147056 3.8343284 3.7487273 0.16984716 -2.9656641 2.7891881 9.305758 12.888547 -4.4035354 0.18604018 2.3286228 -3.0394545 -3.3603654 -10.809022 -7.3491116 -5.006674 6.4757338 6.452294 -2.7607138 4.5530014 -1.9134824 6.0530753 0.12843284 5.6070924 0.17629576 10.694838 -4.3506145 2.2266703 -8.795381 1.5507743 -0.33459085 2.2837749 6.9380717	Benazepril hydrochloride is a hydrochloride salt resulting from the reaction of benazepril with 1 mol eq. of hydrogen chloride. It is used as a prodrug for angiotensin-converting enzyme inhibitor benazeprilat in the treatment of hypertension and heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It contains a benazepril(1+).
4380	-1.97942 2.8858986 -2.225491 -1.1657679 2.332802 -2.1124218 -7.937787 -0.013943493 -3.6802163 1.6904595 4.2149787 -3.6279151 1.3097272 2.628235 1.7148172 -0.67960244 1.7013445 1.8238108 -10.915625 3.6401453 -2.6006274 -0.7679235 -0.5922733 -6.7536697 -0.99414915 3.1559055 -2.6237023 7.338387 -1.1018686 -5.5083656 -0.40532392 -2.1730924 1.6223618 6.3114285 2.366339 2.9884775 -0.46565744 6.640822 0.024066672 -2.1522887 -3.2853339 -3.1205175 1.6177795 -4.4445686 -2.7911587 -3.157253 3.8069727 -4.9871283 -1.0893959 2.3140533 4.862494 -0.72176427 6.1255064 2.2312958 0.6479553 0.44148415 -1.932951 -2.1464493 -3.225519 -1.837951 -3.4319656 -0.78171086 -0.0116080195 7.521871 0.9035088 0.81468123 0.76200694 -1.955593 -0.48605126 2.1991951 1.2540629 3.398791 -0.70911354 1.5771663 -3.0829103 0.51321274 -0.13536116 4.531577 6.080029 5.6157165 0.9045283 -0.81334937 -0.1369254 1.8099412 -1.0291402 -1.3737894 2.0620093 1.973327 8.6361685 -0.6738303 -0.6543286 -2.4110298 0.12028713 0.15335926 -0.04226163 1.7205082 -2.1314871 -0.2984629 -0.85171 2.7562 2.1083913 -0.5799022 -3.5514348 -1.2774045 -1.8105772 3.3884254 1.4936007 -2.273084 -0.062036186 4.9240737 -3.1432352 -2.622762 -5.2211823 -4.030871 3.356494 -0.55452526 0.49430656 3.4527104 -1.7093004 4.188539 4.0025334 -2.8572752 -3.5786462 -0.15373991 3.9769979 -7.308235 5.433791 4.2903647 0.9599011 2.8844528 5.3483396 -5.166768 -5.7278366 3.989033 4.90997 2.570793 0.2861052 -0.973864 3.2241266 0.15038356 -2.613626 1.3166326 2.2244582 -0.45860767 4.3210554 -7.569041 -2.4250908 4.2973475 -5.58973 0.73142654 3.837927 -3.0583894 -3.9916186 1.5665271 0.26042712 0.43054128 3.2531056 1.1839926 1.2627609 -1.8487645 -1.5210847 -0.42876035 -4.9567385 -1.5121474 3.260479 -2.5488575 7.694145 5.8055854 -2.0268705 1.0429409 -0.054255612 1.2482224 4.339474 -2.4040794 3.4169023 -4.7686644 5.0030622 -1.7651769 -7.916354 -2.4656208 2.799437 2.073157 -3.202783 -2.0890846 4.477513 1.8576744 -5.1826725 3.4968941 -0.47214052 1.8567681 6.922066 2.0595772 -2.2148643 -0.4611372 -1.8914471 -1.6991854 1.3044071 -0.6338075 1.2916179 -0.49968678 1.9256524 -4.879388 2.7674782 -0.06141828 2.235683 -1.7866251 -2.2400649 -0.57902706 1.1110834 -0.4405281 -4.5767975 5.3068504 4.8047137 -2.4715288 5.0800037 1.4729062 -3.0389588 2.5553753 0.42943 0.49014735 3.0560985 -5.309002 -4.0433416 -0.9836757 -6.061479 -0.5283393 2.095249 -4.8419456 0.5823351 0.12157938 2.5668526 6.004446 0.6191313 -1.3764964 -0.40570146 2.7758913 1.718767 0.8780366 -2.6802826 1.5542947 1.1692545 -3.3234591 1.2572067 0.57853854 -2.7348795 -0.73516876 4.28864 -0.15533064 -4.5714526 2.1887143 1.6478164 1.8428462 4.621921 0.5414789 -3.0645306 -2.5716858 3.4315424 -3.8554616 -0.16817261 -4.621631 1.5244309 0.27544498 -1.9797502 -0.21359223 -1.0102124 -1.4085184 -0.048866585 -0.4672551 2.0626779 2.0784273 -0.69544584 -3.8527493 1.6174212 5.9420013 9.389868 -2.4551096 -0.8067113 4.0282187 -0.034725644 -2.5026665 -7.073506 -6.383165 -4.9116745 2.2741868 2.4035006 2.5031724 3.5439882 -2.4205174 3.1050594 0.40649614 1.94297 4.518184 4.342482 -3.2411578 5.2742376 -2.4855077 2.1454937 4.350914 2.782096 2.2961667	Clorgyline is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.
9920324	-2.5294993 19.601717 3.4146585 -44.190952 7.175776 -44.67428 -10.214338 20.439035 -23.551819 6.0919576 19.004284 -37.346634 2.7919424 -16.950178 -10.428383 -22.079466 -6.0740175 -5.91175 -38.20635 17.93493 -40.99714 -27.291649 -15.499672 -40.3024 -15.547559 14.598359 25.29018 26.052895 -22.220268 -36.000195 4.1113153 -23.703484 -4.278854 33.081505 18.650545 22.416233 -9.784265 27.637455 -4.220302 46.553608 -8.897328 -11.026321 -10.959201 -3.9371872 -53.144028 -8.717442 0.8287052 15.7103815 -9.812258 36.009815 28.442099 14.180904 7.8897023 23.356024 24.160759 -12.636888 29.357061 4.1652803 -6.382392 -19.194008 -7.5774345 -19.93611 39.589153 24.001505 -23.434372 21.148731 24.003803 16.908253 -2.4225323 5.0430365 -0.67033666 29.014826 -42.15329 4.0270743 -22.010735 0.33754373 -24.3762 -2.8190224 10.676377 37.539883 -42.893425 -16.997608 -18.899979 35.36446 26.359308 -19.204231 4.5986867 20.661936 37.22421 -1.0599644 -7.7548637 6.9805474 -8.050995 22.356989 -5.4390254 7.8018355 2.1087606 -1.7428544 -19.158627 20.78578 12.003835 15.93005 -19.438387 -17.347015 2.1421316 -17.836802 -10.257989 -1.6484246 -4.0615163 37.682438 -35.061104 -24.32257 -36.80571 9.943964 12.038367 -15.407726 12.256659 26.907318 11.481092 34.42315 22.406406 -1.4786947 -25.604082 1.0830506 22.666702 -44.866806 52.551105 52.92063 -0.8053859 20.055033 62.942814 -3.499312 -31.318197 41.505074 28.92226 -15.202912 -15.665627 -6.5204134 60.445076 2.5378969 -10.814831 -19.155827 8.3150625 33.13032 44.64328 -54.683395 -9.277495 29.764505 -42.161987 -2.173317 15.065416 -3.5229127 -24.400442 19.000656 -10.522512 -5.6621804 32.75057 21.278387 39.062016 -22.8129 -46.47278 1.833315 -23.291866 -39.199963 17.929459 -30.835598 50.351376 22.055956 -25.810936 1.540906 -16.654163 30.594902 9.716257 7.186769 -1.8429478 -25.003721 55.953712 49.337826 -61.54694 -71.88863 35.74669 -6.496612 -18.444452 17.710585 34.56051 17.517736 -15.225277 10.344013 20.70779 36.6866 40.297264 36.07331 5.0605726 -24.395168 -15.55629 3.3518384 15.887916 20.60039 11.144446 -7.289058 -22.418953 -28.314127 13.864157 27.326202 -7.384904 -14.977687 25.053965 19.522678 23.76706 20.303015 3.4916828 1.7915298 6.622317 -12.406824 9.763669 21.39956 -39.001823 -0.99025655 13.777033 1.393531 3.641268 13.79865 -22.850037 12.712921 -54.940876 5.9227786 -11.242012 9.476752 -34.280594 25.734505 0.40257502 12.316077 -43.233524 -19.033312 17.764433 15.494583 29.54311 -1.7567436 -2.9588807 8.659687 18.233725 8.343577 2.3878334 -8.222238 17.386703 -15.684519 0.16053513 -6.159045 -23.186768 17.967003 39.55785 15.766068 -2.243607 19.375694 -19.695713 -1.3486186 38.8731 -20.248148 11.205967 -6.8405895 13.40157 -30.083496 -14.221391 -1.1674207 14.020777 6.5819907 16.380354 22.250462 36.0252 -16.0043 -9.943634 -4.435126 13.494353 23.603905 39.047485 -10.017639 -2.1464741 5.9912066 -8.442347 -8.210863 -28.689655 -1.9729713 -8.335592 17.186872 40.366554 1.1564746 4.857775 9.6799135 18.7878 -11.582138 54.0839 -2.2759767 30.104334 -20.96195 -8.348806 -39.199017 8.382849 5.2460694 17.848127 17.93393	Dermaseptin s3(1-16)-NH2 is a sixteen membered polypeptide consisting of Ala, Leu, Trp, Lys, Asn, Met, Leu, Lys, Gly, Ile, Gly, Lys, Leu, Ala, Gly and Lys-NH2 residues joined in sequence. A fragment of the amphibian skin peptide dermaseptin s3 It is a polypeptide and a peptidyl amide.
145712505	5.8414264 2.7340388 -0.744106 -2.2438903 -5.3131976 1.1073737 -4.6457644 -1.1989276 0.46791783 7.309388 9.235876 -4.4390826 -1.4207983 9.684154 2.32909 -0.13669486 13.589055 -1.6408894 -6.39134 2.3149588 -2.2994223 -8.229178 -7.0819693 2.343157 -7.658692 0.8845587 -1.1875737 12.460919 -0.57351786 -6.2322197 2.451989 2.472477 -3.341075 4.5920177 11.001122 -1.8044196 -0.6187477 4.5490675 -4.094656 -1.2473297 -4.6262364 2.0878603 13.028732 -3.9516532 -1.3648095 -1.8584461 -0.24249722 -1.6595514 -1.9244668 1.7891299 5.1611695 -5.47633 3.419269 0.1888543 0.33938295 9.875306 -1.6108327 8.013075 -1.3667938 0.0040562563 7.4188004 -5.520944 -2.8521821 13.910901 -2.2519119 -2.7041445 2.2466857 2.265901 3.8291028 -3.9435513 -5.503958 -0.307855 -6.5671973 -1.4611872 4.8533716 -2.2987375 1.0517017 9.954086 3.6272 4.717212 -3.7793338 0.13662855 0.14895898 8.788512 1.9704878 -4.81832 2.30296 -6.2352405 10.742371 -3.3662753 3.4104612 -0.10961008 -4.1949873 2.1877935 -1.7913425 5.4501467 -2.0932257 3.0260663 -4.0092773 -1.6098626 2.4707873 -10.00792 -4.496098 1.5227271 3.7118824 6.348099 -5.4934244 -8.995726 -3.71754 7.771754 -5.914787 4.8269167 1.7691624 -1.9922748 5.137518 -5.0545692 -1.59738 -3.264771 4.790475 7.69946 1.0434366 4.276955 -1.3763099 -0.72221756 8.110344 -10.058635 7.4396577 0.21045798 -1.690467 6.541936 -0.61593413 -0.0651516 -9.525916 2.6156914 7.1603246 2.739133 3.2504232 2.518488 8.17169 5.813495 -4.2653794 -1.1469921 1.4107481 3.9935956 -1.0414627 -5.7004538 -6.6823444 5.265486 -4.0585346 -1.4290607 -7.50627 -1.0083605 -5.8272786 4.2161794 5.7347975 -3.2151525 0.66947114 5.182424 7.0253716 -4.102926 -1.9850348 2.7707644 -4.8184876 -3.0464652 -10.120035 1.7519925 6.9022555 2.9429717 -4.23453 -2.9838452 0.5075193 5.41568 -2.3149927 -0.13293722 -3.728661 -3.1541092 -2.548554 4.6127696 -1.2123445 2.0490065 -4.314192 3.7886944 -5.6005445 0.47635925 5.5478745 -0.36465642 -6.9522843 2.3093133 1.2088081 1.4139476 7.2317805 4.183156 2.9892628 -6.1748705 5.0961165 0.40797743 7.463844 -2.6289518 2.5839179 3.9814618 3.1308465 3.909731 3.8857818 7.5299134 1.8916762 2.870688 5.3610353 -1.3249056 1.6728823 4.216337 0.5117767 -1.3698833 -4.813871 -7.346048 3.7720656 -0.23629273 1.8399098 -4.1696706 0.5878153 4.525623 5.6202774 -2.7053735 -3.5080988 -1.7408503 -0.7809913 -6.495075 -2.8047836 0.6018071 0.9281938 6.5446653 -2.779238 -1.2529707 4.909609 -4.007484 2.3320692 3.0414715 2.3104372 -0.68950754 -3.0760736 -10.18155 -3.6268146 0.7236278 -4.7758737 0.9648896 -7.2989993 -1.638631 -0.7698117 5.649336 -4.521289 -4.3546906 1.3617384 1.3680782 -0.9716856 0.923767 1.2919767 7.348118 4.4764614 -3.1843007 1.9677414 -1.7665519 -7.5565343 3.4191477 -6.161807 -1.4825162 -4.8154774 -4.20205 1.7552086 -1.529867 5.3470354 -1.6773696 -0.54068613 -2.5516438 -2.9085495 7.8684754 4.2735324 -2.5340261 -2.6675375 3.875817 -3.5232844 -6.13001 -11.446066 -3.0355077 -2.5669725 1.7962874 -1.860194 -4.7301626 -11.33599 -0.68821317 8.466455 4.7444367 4.1965103 -1.0086566 11.133935 4.892405 -4.60268 -9.942434 0.58426976 -1.9968075 0.17899203 5.860157	9,13(R)-epoxylabd-14-ene is a tricyclic diterpenoid that is an intermediate in the biosynthesis of marrubiin by the medicinal plant Marrubium vulgare. It has a role as a plant metabolite. It is a labdane diterpenoid, a tricyclic diterpenoid and an oxaspiro compound.
44237273	3.9422088 8.461908 1.6971161 -4.645371 -1.9761741 -7.0426445 -5.210788 3.0462704 -6.432338 6.9214005 8.316641 -5.623273 2.189301 2.5175128 1.4366735 -4.231704 3.9248564 3.9481516 -12.486928 3.5395448 -3.9931333 -5.109682 -2.9778316 -9.3795185 -6.2515054 7.190084 3.5006096 11.515916 -3.7586076 -6.7225685 -0.5454352 -5.9425693 -2.444102 6.27868 13.146597 5.1565933 -1.0105227 8.68431 -2.0498686 4.4929147 -0.2485553 -6.1718254 0.27605638 -0.170827 -8.4755 1.6727113 -0.8930273 2.1344004 -1.973994 5.0819263 7.8485594 3.3613896 7.478873 5.32443 3.8378448 -4.7070136 -0.5736907 0.43887144 0.062280566 -4.1505485 0.7603706 -8.772628 -0.7993433 10.302607 2.4936614 -0.35875833 2.784111 -0.27263853 4.483437 -8.4276 3.5483356 0.49870718 -6.0513744 1.5829667 -1.5078596 2.1485019 -5.069567 7.5042944 1.9875709 1.215102 -5.263411 -0.9987112 2.5633743 7.691605 1.9373515 -2.006869 0.1636466 0.39071596 8.728865 -6.655817 2.272195 3.6748774 6.317565 -2.0804305 -2.3407474 0.56637454 -0.106430456 0.56656456 1.7557694 1.7581861 5.1093874 0.15181729 -6.237301 -2.1848197 -4.437076 5.389763 -0.95571333 0.9529115 3.663882 6.609857 -5.740682 0.9882348 -9.62634 -4.0397096 1.2090518 0.032828376 -5.665597 4.9380946 6.708729 8.790865 11.769252 1.4234368 -0.23248342 0.86349916 7.2480745 -16.930605 9.269763 11.511053 -5.4049845 8.051048 9.56034 -5.150922 -4.8509517 3.2790885 8.773457 -3.784262 3.6160772 0.827067 11.63901 3.2842772 -1.9336545 0.51735586 2.5462222 6.9453955 9.425527 -12.410084 -2.9170537 9.102723 -7.8569193 -0.71902525 -0.4705348 -1.415645 -10.488578 2.358308 -1.9141128 1.0461234 2.5510104 8.717093 12.865406 -3.3759687 -11.740447 5.5974207 -1.279369 -6.270349 7.1706295 -0.46477637 5.6085052 8.695448 -4.4110503 5.126146 0.040886134 8.669062 -0.20262286 1.453201 -2.087214 1.1720173 10.897654 4.493257 -4.8807435 -6.097377 0.31890318 2.7128103 -7.160104 0.48699313 6.1800623 2.2961066 -3.2808213 -2.8733046 5.111738 6.5923114 2.8851023 10.518085 -0.24306214 -1.4889381 1.5550773 5.541027 5.004039 3.507937 4.945084 1.7895511 -0.8140925 0.7931295 2.522159 2.1776469 3.929856 -4.6391907 0.3582654 -4.545463 2.615462 -1.5082791 -1.5512644 0.91507936 4.903596 -9.103338 2.571133 -1.8649888 -0.69782114 -5.4386377 5.219704 -3.8977346 -2.2436538 5.5110917 -3.8991024 5.307103 -14.034207 1.9342667 -7.73742 -0.16381885 -4.5883675 5.8764443 2.9535756 0.8873298 -0.20933771 -3.4838047 3.0894642 -1.81655 9.669989 -3.2986875 -7.350012 -6.3213034 -1.9564606 -2.3864474 1.1571132 -4.2667465 3.440305 3.8165329 -2.1920958 -1.6037637 -4.7917027 7.6356583 8.582796 1.5160435 -1.5031075 4.2303033 3.832002 -3.1641452 9.082918 -4.447618 -8.560346 -4.2262363 3.3816311 -4.8586593 -2.714199 -4.186136 2.5773277 2.5772839 6.5190024 -3.2448902 8.28021 -2.7288017 -4.4621353 -1.5118803 0.9640869 1.2609372 1.7591183 11.298227 0.08388701 -0.39180094 5.816671 -3.9938674 -6.400916 4.114614 -2.568528 1.1246564 7.4265437 4.353742 -1.4402854 -3.3740563 8.030625 6.3723807 5.594032 1.347161 6.5030427 -2.0581996 2.5783327 -3.6415858 2.4172776 1.0220897 2.3882089 2.3059196	Hepoxilin A3(1-) is a hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a hepoxilin A3.
442421	-3.9103968 3.8797057 -0.03302139 -3.4248426 -0.06168374 -8.133636 -6.5536017 0.64402056 -3.1432633 1.5872676 7.8790584 -8.541619 1.9957873 10.299356 4.7805557 -1.1720489 1.9425246 0.5928397 -11.387483 6.6281605 -4.295083 -2.9269092 1.2589767 -7.9264007 -1.2574286 -1.0541729 -0.8805693 9.164828 -3.1048727 -3.1313257 1.8960792 -2.6234512 3.11839 3.84193 -0.085765414 4.839727 1.0733745 2.9495184 0.15683499 0.7297833 -1.5960637 3.5407395 -0.28085092 -6.474047 0.3345194 -6.7510924 6.3741164 -4.8475857 0.22746983 4.6078215 7.5498266 -0.62088 3.2358057 3.8840733 0.022415303 -0.002158165 -2.4042034 -4.5549836 -4.5276074 -1.3476033 -4.053513 -1.7500246 -2.9756005 4.4638233 -0.0014694408 -0.99912345 1.4550598 -1.136481 0.50603616 4.038764 0.5651058 2.1691432 -1.7646804 3.278671 -2.7912662 -1.1917238 -6.9618254 7.2934017 5.983444 7.939235 -0.69769645 -4.450082 0.40902334 -0.66728884 1.291654 -2.6191921 -0.9372803 -2.7565002 10.246104 -1.9338034 -2.2101557 -5.2369504 1.0311874 1.0423033 3.2848244 1.7638466 2.235203 0.17769937 -4.402532 -0.5602919 -0.60496163 -3.9352162 -6.037777 -4.656732 3.1569974 2.7987337 -0.24065816 -7.416684 1.8129926 3.490795 -3.1938393 -5.3054867 -6.788295 -1.0987458 5.8383846 -1.9558212 3.778994 1.989699 1.4873068 3.1577919 2.9246895 -0.21653377 -3.9030519 -0.21568634 7.490358 -8.403547 6.190706 6.640932 -2.2079332 1.0037895 6.229343 1.4257796 -8.400137 2.8874955 6.8671846 3.7394521 -2.8537667 -2.4513934 3.6408257 4.3988338 -3.8331327 -0.63306344 -2.6158903 3.0524487 10.4918165 -9.847987 -0.62679553 0.3296219 -4.7620506 3.4794884 7.644948 -3.7318046 -12.298366 2.9569366 -1.3752835 2.7367647 5.37011 0.5942903 3.236976 -6.9111185 -5.391165 -0.16111715 -2.1480448 -3.0540931 8.552769 -3.8123121 10.613357 6.0305 -4.910759 -2.434909 1.4830974 2.670753 4.868303 -1.1346511 2.9577873 -4.003805 6.479056 3.041364 -7.3636146 -3.2891548 6.8895845 -0.17179078 -6.594763 -1.7189667 5.3277307 -1.047189 -7.838415 3.249722 0.03874431 2.1304598 4.221493 -1.4616627 1.1124873 -3.2596405 -4.0237246 -1.1674528 2.6167777 -1.1778746 0.29907554 -0.92948484 0.66494626 -6.1421685 2.1071882 2.6557188 1.5840575 0.27051225 -1.6301711 0.33098418 6.248851 3.920895 -1.9034498 4.393499 1.4758817 0.107057914 4.108436 2.354217 -4.431165 4.5348477 1.6402354 -3.1869366 3.7109168 -7.127524 -6.614947 -0.3989063 -8.463979 0.21568112 6.5691504 -0.78677446 -0.6607865 -1.8821427 3.0640666 10.533345 -0.6867565 -4.549839 -0.78232515 0.9714424 -2.0178246 -0.1272161 -0.6309279 -0.57286364 0.1243709 -2.5694048 -0.46143067 -0.98355377 0.65510195 -2.7263591 2.9170618 -0.72974175 -4.4800105 2.136965 -0.17349702 4.9451113 5.33614 0.0070354193 -4.9429584 -0.8534716 2.0356452 -4.7321897 1.2674474 -4.2874045 -1.8980701 -4.7178473 -4.8812137 2.8146467 -5.097829 -0.263524 -2.3055687 1.6647205 1.0256805 2.761824 2.703311 -4.019665 0.36755848 7.1727095 11.081975 -4.280794 3.4659832 4.886217 2.0293248 -0.299118 -9.054819 -6.8424997 -8.192928 7.894598 6.52523 -2.6437526 5.3202333 -0.40810347 5.7181706 -0.91151476 2.939497 2.071385 8.27604 -4.8290453 1.8127476 -4.3850317 -0.14453936 -0.4993056 1.8292594 6.7852006	2'-O-methylodoratol is a member of the class of dihydrochalcones that is the 2'-O-methyl derivative of odoratol. It has a role as a plant metabolite. It is a member of dihydrochalcones, a dimethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from an odoratol.
5490064	-3.2454462 4.351851 0.15860228 -2.949967 1.0874052 -15.557809 -4.00031 3.2887259 5.2036023 1.699223 7.6702085 -11.004146 -3.578179 15.140534 10.041051 -0.74106544 8.136505 -3.1175013 -20.894722 9.271378 -5.944087 -11.871998 -3.4142172 -7.926271 -0.17998114 -0.29052186 -0.33812195 9.506105 -2.478101 -3.370528 0.15093246 -0.8945008 6.131485 6.282989 6.989643 3.8742092 -1.471948 5.4465322 2.6439805 -2.8646533 -5.011322 2.2729654 -2.1347415 -7.0983095 2.632449 -1.1421919 8.300456 -1.5855335 2.9840422 15.745548 7.964767 -0.7931266 5.463945 4.7964954 2.7131882 2.9890573 -8.506976 -1.3469388 -3.90027 -2.224214 -2.5570917 -5.4087358 -1.8586872 2.454053 -2.5102408 -1.6246622 2.3041852 3.7679741 -2.7229338 2.7981071 4.733362 -0.60094696 -3.1846821 2.781551 -2.7882676 -7.877607 -12.1459675 15.795692 8.03406 8.07461 -1.1369919 -7.4054637 -1.6074919 0.28774834 3.1276934 -1.2379762 2.5667741 -1.4779986 12.885071 -6.181657 -1.5002489 -7.9150734 -1.0955309 0.22171187 2.2628043 -1.1866663 4.6148705 1.6539488 -5.6569085 -0.065570064 3.221674 -8.508405 -12.515678 -1.9550613 9.262165 3.4974315 -0.530289 -3.0082605 3.7723408 -1.5454876 -7.65911 1.0539665 -0.58302975 -0.95787156 13.188636 -8.342464 -1.2427751 -1.4133884 6.9160523 11.180843 8.520003 2.0111933 -10.527004 -4.5466866 10.268313 -13.077146 9.538416 8.151211 -10.478836 4.3815227 2.1571171 2.859927 -11.804587 4.725541 18.933992 8.437342 0.030551821 -5.7665806 9.032117 12.957654 -6.815182 -2.6655674 -0.6906615 7.7882957 18.800098 -9.041888 -4.004544 5.7266526 -10.527101 1.0516585 12.6738405 -2.1751385 -18.213572 3.9613917 -5.693094 6.0105414 12.584872 4.7478294 5.6064253 -9.983263 -8.246857 1.0315131 -4.224316 -4.7190266 12.703663 -3.802209 21.459045 6.7926836 -4.3219514 -4.69922 2.5580616 6.42131 9.963286 -4.463644 0.3131021 -0.084478095 8.689926 4.1057014 -4.8451204 4.0269494 0.24567658 -2.0004086 -13.499667 -3.8780525 4.341818 -3.9195027 -4.358945 0.83383846 0.14941621 1.2255692 8.279314 0.823638 1.4649519 3.7990174 -8.119276 2.106127 4.5808816 -1.9806179 -2.246812 -2.3956478 2.0006042 -9.584229 4.521193 7.2577515 0.07507928 -1.6124599 -3.2126102 -2.3135967 4.171142 4.464089 -1.8785554 5.4820786 -3.113444 -1.6836153 2.3232536 3.8188314 -1.9321165 5.054038 -0.023906745 -7.0672812 0.44715333 -9.048363 -5.4850283 0.89846087 -7.299366 -5.577052 5.2053432 -2.372651 4.2420816 -4.881601 4.4639335 9.968877 4.3768506 -1.4703068 -6.368654 -1.0182052 1.7677466 1.2232012 -5.286512 -5.2809887 -0.29443264 -7.708262 -5.9983253 -0.5458945 6.1234837 -0.7936843 4.008423 -3.176515 -3.3865294 1.4877611 2.2064538 7.9102864 0.994116 2.4931023 -1.3749871 2.0944452 2.9213448 -12.270995 -0.5311127 -5.727601 -2.9569602 -8.060794 -4.2506404 5.0777855 -7.8330197 -1.8030026 2.3302038 1.7651457 3.9766998 5.2816253 5.5314054 -2.5474858 -0.83726203 12.475495 15.030571 4.2363343 4.9330735 2.7193437 4.999856 0.4647395 -8.740303 -8.508528 -4.7583804 6.085411 9.397723 -9.095916 1.2619214 -1.3117385 12.670806 4.2120724 1.5690969 -0.97122633 13.162143 -2.0129328 4.2904 -9.232081 2.6848278 -4.2974114 5.3124475 4.932321	Avicularin is a quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulgare. It has a role as a hepatoprotective agent and a plant metabolite. It is a monosaccharide derivative, an alpha-L-arabinofuranoside, a tetrahydroxyflavone and a quercetin O-glycoside.
71768100	5.58951 9.219121 3.5655606 -12.072833 2.0318627 -7.976583 -6.2368665 9.8885145 -9.103025 6.8110003 10.422655 -12.235585 3.350039 -6.288549 -3.2349737 -7.0886745 -0.52724856 10.688896 -15.940304 -1.6231896 -7.9478197 -4.906921 1.4903654 -21.119081 -4.9585023 11.34812 1.118432 14.780716 -10.642718 -9.764345 1.8350511 -9.097678 -3.3337715 9.6508045 12.35435 9.712161 -7.7352033 23.117796 -3.493864 11.953112 -3.6042597 -13.651645 -1.7488676 -5.2932363 -16.46231 0.1466968 -4.597274 6.7972546 -1.7910423 11.221784 12.684205 7.298608 10.185601 9.636593 7.7668457 -12.152874 2.9036198 -2.1049476 0.6293825 -5.3274593 -3.034765 -18.767368 1.4519908 21.763664 10.102621 1.2073808 0.1169233 -3.456082 8.030215 -3.1282384 0.14010976 -2.8604307 -8.771451 10.068329 -4.2493324 1.3328669 -3.4273083 11.30183 3.60007 3.5862677 -11.608576 -2.3938887 1.4250616 12.504397 3.927589 -0.8360825 5.838664 6.7579727 21.735334 -11.659741 4.6830497 10.534879 10.200772 -1.9799364 0.98317504 -1.7704597 3.6875572 -1.0126485 10.169242 11.854185 9.089136 6.844142 -8.635643 -1.8102958 -15.944478 8.571352 2.489317 1.3746034 5.517117 15.345152 -6.98032 8.105455 -15.417409 -3.1203346 1.2585231 0.23885173 -4.535446 7.5734873 10.602448 15.227332 19.949646 5.479208 -9.460061 -1.7358216 7.63414 -26.128496 12.389226 19.140505 1.9765551 12.559296 19.786875 -12.078762 -6.833831 7.712935 13.010505 -4.079476 6.44427 5.8453655 22.758938 0.8393864 -11.94525 1.5347925 -0.5649836 7.9324512 18.966984 -27.291761 -7.978136 18.057226 -14.620561 2.5255878 4.8242865 0.18565457 -12.528924 4.944173 -8.686477 6.5109267 10.383098 18.696205 26.523527 -2.413349 -19.412876 4.4605446 -9.4343195 -12.970496 13.737282 1.7401503 10.842621 16.510353 -9.459496 13.291432 8.194725 15.42028 -2.656434 2.3996012 -4.5036993 -0.5781601 23.669357 9.110899 -20.775328 -21.265182 2.4077423 2.6266031 -8.932571 2.7556632 12.521361 7.9896407 -3.9022462 2.0012217 8.695287 15.112213 2.9428284 22.567444 -4.1221657 -0.83358043 0.16812067 1.8477044 3.6249707 12.507917 8.5927515 3.655683 -11.7739315 -1.3694304 5.5123277 6.241661 3.1006837 -12.780857 1.4560592 0.3895729 0.46419752 1.9551656 -7.7635837 -1.0406437 10.0707855 -16.467865 0.9127031 -2.04082 -10.827971 -5.0057755 16.377718 -6.048213 -5.8253 12.042002 -9.90829 9.191423 -32.363182 4.720423 -8.987986 1.7180988 -11.270514 11.886168 2.2924483 4.063878 -8.568092 -10.1479845 2.360265 1.6941509 20.864607 -0.43647808 -8.919864 -0.6168407 -1.7597065 -4.3551254 6.358012 -4.746815 5.822858 5.9773016 3.6394222 -3.3813288 -6.4742923 14.592852 11.040005 -1.5659277 -2.4618986 2.2376592 2.8983994 -6.231733 11.667525 -13.029905 -11.508689 -7.1422973 4.270148 -10.425199 -1.4039274 -8.592555 10.004561 -0.09654702 0.7961749 -11.07208 13.210139 -6.2829585 -8.600876 -6.6626773 2.4736872 4.646506 2.0455046 20.814556 -7.476188 -7.805899 13.318565 -6.727595 -9.698721 -0.43282938 -5.648431 -3.6079443 15.621458 8.2702675 3.5718472 -3.8168256 11.604454 10.489827 14.666136 4.614425 12.102196 -0.87262136 7.4862595 -11.894843 9.358517 -0.9055854 6.779713 9.21246	1-palmitoyl-3-oleoyl-sn-glycerol is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as palmitoyl and oleoyl respectively (the R-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol, a 1,3-diacyl-sn-glycerol and a diacylglycerol 34:1.
53477617	-8.078774 13.810032 6.5722876 -9.350751 0.019338086 -35.12311 4.5646563 2.202353 12.893526 11.616613 1.941069 -13.545313 -17.236109 7.324377 5.9645495 -4.2125115 9.270283 -15.892625 -43.95749 21.16861 -20.785696 -35.811672 -19.950895 -15.0649 -16.866714 9.274467 9.240569 15.041445 -2.1997118 -17.06623 5.1642833 -8.496714 0.06270149 19.285385 31.116995 5.6247263 -10.553489 23.306362 -3.6678565 9.353752 -19.191244 3.0961573 -3.0227685 -0.26436257 -13.391024 -1.3958107 -1.798602 12.999366 -2.4584517 40.09857 14.759571 -0.91728854 18.749561 3.894799 28.930584 -0.06731063 -2.0709882 21.091976 -5.1976895 -4.746524 4.4289875 -16.237246 10.735709 13.14564 -10.650561 2.1448107 13.567439 5.836631 -0.74678016 -11.950531 1.6198978 10.219776 -27.434446 9.192041 -5.569181 -11.823195 -31.579287 18.95758 3.8988128 9.179904 -28.640633 -13.821488 -9.500794 7.4136553 14.088082 -9.371299 14.554924 8.028801 23.710339 -4.852334 -5.288329 0.24190289 0.13252994 8.588261 -5.2462196 -1.2230754 10.747571 3.5196977 -0.3061586 -1.720995 20.533632 0.5265261 -26.227682 -6.742255 15.606783 4.8058195 -9.361193 5.1944585 0.7480554 16.276014 -21.996954 4.410604 -2.012799 -0.2110954 24.21838 -17.420214 -5.453996 14.621212 16.915197 17.90287 19.036535 8.539355 -22.10646 -6.916017 14.87186 -35.971004 36.099743 21.039408 -24.537027 15.106906 10.504462 6.1511045 -29.520567 33.043217 39.225235 4.6642118 2.6228962 -8.687668 37.757782 20.451641 -16.144236 -2.351184 4.696623 13.125402 38.99055 -21.17071 -12.76691 30.580057 -25.030844 4.2145486 14.345407 5.890783 -19.096043 11.639742 -0.348474 6.7591715 36.76021 20.179243 38.643074 -9.741198 -37.420956 3.1125479 -17.570738 -5.232275 12.66327 -5.210435 50.57061 15.602695 -23.734203 2.1386003 12.271624 28.299032 11.556659 -0.76916754 -8.4459715 -3.6214514 30.35381 30.48943 -15.9907055 -18.82733 -14.092305 -0.6762423 -22.777937 4.352293 5.1763325 -4.720968 0.80178994 -8.581867 11.535935 5.787592 15.541004 17.920961 5.1838217 9.219463 2.9489949 10.917845 5.9980726 4.5475082 3.62694 2.362198 -2.8577328 -5.210318 13.954572 27.898945 9.5303 -3.7108972 -2.1870308 4.012745 4.2279286 13.418659 7.7753124 -5.66131 -9.079196 -8.1600895 -9.101896 14.6458 -10.409033 0.5959131 10.44549 -11.229863 -3.8472865 5.0334444 -3.5802467 19.454859 -18.326902 -15.149782 -19.358377 11.849315 2.017056 12.843029 0.057784557 5.6067047 -0.6825039 -1.5114522 -2.0425465 -0.5222027 18.95236 -2.3293214 -24.605328 -11.1797495 -3.04559 -0.6625579 -0.8417469 -7.8702884 21.540993 4.198038 2.881514 -13.169284 -8.698879 -3.1959863 15.005701 8.120331 -9.800456 18.168049 5.8735027 8.919072 9.015901 -25.842823 -8.535174 9.236 -9.4346695 -12.942396 -0.9740497 -5.9056587 7.195296 -1.3032497 16.692774 11.603923 25.985315 -8.972256 3.3900762 -3.6337924 1.5718124 1.4593173 31.951138 22.52716 -7.2693095 -13.155783 11.013536 9.623122 -7.662883 -3.1205802 4.5842495 6.261816 23.474691 -13.907997 -11.375714 -5.204609 24.539368 7.3853254 12.845312 -12.103524 32.171005 -10.109237 3.3498454 -33.528133 -3.933064 -6.028199 16.8337 9.149862	4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp2Me-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp-(1->2)-4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-alpha-D-Manp is an amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages. It derives from an alpha-D-mannose.
51351710	-0.07190825 3.4754305 -0.2471041 0.068241015 -1.6795918 -8.565728 -0.7618884 -0.42879653 5.737911 2.3269048 0.5968953 -2.5643842 -4.51815 3.9053464 1.4280747 -1.0023031 4.934675 -2.8886805 -11.952159 4.8917522 -1.559971 -9.723021 -7.504267 -1.20904 -5.398619 1.6913354 0.31416196 3.9695857 1.2800288 -3.9541836 2.6326373 -1.8874724 2.6985283 5.708007 8.750282 -0.2729994 -1.555758 4.2680616 0.07767051 -0.82763416 -6.758001 3.7832081 2.7414823 0.04618469 -2.2889884 -1.3843467 0.4238697 1.685968 -2.2450721 7.881462 3.9877114 -2.5217235 4.5449123 0.8286499 5.670252 3.6442082 -2.067368 5.6195064 -0.9410775 -0.1832439 4.3726277 -5.068328 -0.2170891 6.855441 -3.9635944 -0.7795185 3.7749298 3.598084 0.3370467 -4.4907 -0.18061517 1.3351984 -4.611391 1.3126726 2.5618122 -1.9707408 -5.3246636 5.3945565 0.2679505 2.160201 -4.9150057 -3.239885 -1.0438697 2.6174948 1.1965919 -2.6200962 3.003134 -0.13325447 3.568927 -1.3492147 0.51463234 -0.57151234 -1.3996471 1.3922125 -2.189916 -0.4976674 3.3758814 0.21064794 -1.6488274 -3.1558208 4.249217 -2.31435 -6.3830466 -1.0089447 6.0884533 3.5077064 -1.0277458 0.11665009 -0.55412585 2.047112 -2.241209 2.973291 2.7578256 -1.3161315 8.43844 -4.8932567 -2.4205005 2.2204955 6.646008 4.3101916 2.5988743 2.1158357 -5.168054 -2.7826614 4.0163918 -9.14469 7.4854383 4.5675826 -6.214189 4.2962947 -1.9997948 3.8177328 -6.9477186 6.4064555 11.714925 1.7495446 2.5604742 -0.040231053 8.192081 6.298112 -1.0103397 -0.5776366 2.0150166 2.3845246 6.6744423 -3.9767623 -4.9545655 6.4993114 -5.642894 -0.57405645 1.8666646 1.2993518 -4.2587852 1.5777156 1.9674394 2.0590765 8.738623 3.9543142 7.3131466 -2.8058825 -8.323354 -0.019616067 -3.4569435 -1.597328 -0.11244413 -1.4518888 14.3006115 4.273911 -5.9453015 -1.7702734 3.4636922 4.6000214 3.9872544 -0.94294935 -2.7219505 0.7159289 5.3691072 5.5411725 -1.7247858 0.7064625 -5.7480984 -0.016919851 -7.264972 0.70561475 1.4673746 0.62325275 0.5457752 -3.0030944 2.4910884 -1.2375135 5.1904964 1.8384336 1.1771971 1.9656845 1.2395687 2.8220582 3.0995426 0.63237256 2.8183541 -0.30030036 -0.28539395 1.3483677 1.8507771 7.506282 2.3491433 -0.82415617 1.7426251 -0.6709032 1.586162 3.3468359 1.8230056 -1.5809541 -3.9956446 -3.6057982 -0.67141414 3.1572256 0.09535453 -0.936177 2.979633 -2.0588202 0.28723374 -2.5120146 -2.6602507 4.6974735 -3.0296724 -4.1382303 -4.188633 1.5590379 1.3581159 2.4135473 0.9571173 1.0435315 1.4586072 2.3505807 -0.7148828 0.392353 4.4757457 1.0331012 -7.129422 -4.62511 -1.4012524 -2.048979 -4.3686576 1.0274634 3.5099382 -1.3328117 1.3499799 -2.075861 -3.200245 -3.510046 3.8642004 1.7088532 -3.485382 3.691485 2.80179 4.8925705 1.7723364 -5.8042603 -3.0589929 1.6030648 -5.1274924 -1.9507765 0.8524134 0.872456 -0.6203733 -3.1183984 2.9533083 0.060315855 4.978321 -0.4710588 0.33918273 0.08448233 0.036197662 2.4203959 8.567184 5.660482 0.30901772 -0.76309425 -0.37257588 3.0311222 -2.116582 -1.7050016 1.7285705 1.6920011 3.247358 -4.1933546 -6.2036037 -2.5384326 5.6374636 2.1518738 3.9701884 -3.9831953 10.715718 -0.8855511 -0.10452473 -9.183216 0.57008123 -3.4629948 3.7536373 2.902971	4,6-O-[(1R)-1-carboxyethylidene]-D-galactose is a monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. It is a monosaccharide derivative and a monocarboxylic acid. It derives from a D-galactopyranose.
11463	2.8563037 2.2012444 -2.8889132 -0.7558654 -2.1299164 -0.45662844 -3.6289566 -0.28149825 -0.25774902 3.4477336 1.9394735 -1.4641374 1.4170363 6.189461 2.1036942 -0.5275666 3.0844686 -1.0566014 -1.4402797 2.0833447 -1.6347046 -2.205482 -3.486727 -1.3179485 -1.7400093 0.23887268 0.43752962 6.0611634 -0.19570124 -1.9360732 0.22690304 -0.19260569 0.33545774 2.2247677 3.231567 0.889934 0.822614 1.1262295 -0.8510446 -0.08331653 -0.6421827 1.8440204 4.4795027 -1.2183924 0.20292665 -1.584642 2.0629463 -1.9178569 -0.13553736 1.792736 2.4384015 -2.5065575 1.516933 0.9342698 1.0047387 1.503202 -0.1053372 -0.17285101 -0.8128546 -0.46599656 1.7368302 -1.7734921 -1.2780956 2.4747994 -1.5022776 0.10905707 -0.12881956 1.2991476 -0.5964918 -0.20873526 1.0331814 1.7545162 -1.909963 -2.4343243 1.4616373 -1.259765 -1.3277044 2.9530106 3.4643972 1.1995203 -0.8318901 -0.84082985 0.66524696 2.9978404 1.6824441 -2.31463 1.3773971 -3.2568202 5.3602505 -2.6536782 -0.061053872 -0.18257856 -0.3460755 0.8811425 -1.1728908 2.033819 -0.11046365 0.2709727 -1.7695255 -1.1695268 0.82793224 -5.044526 -2.781659 -0.49383736 1.4031373 0.65454584 -1.7258463 -2.373243 -0.5798459 1.6531416 -1.4302595 0.5605704 -1.0569862 -0.9832893 1.7733065 -2.1827157 0.7745271 0.10681832 2.106214 3.37147 0.79226744 1.1735857 0.85561574 -0.29024088 2.6737304 -4.1939144 3.6669128 1.3123438 -0.65142775 4.091296 2.5426812 2.1078093 -5.350465 0.575074 3.2651489 1.391119 0.8791378 2.41673 4.0242367 4.352923 -2.0975173 -0.69331896 -1.5132368 2.7669175 0.14813936 -3.8007324 -1.2638762 1.0043335 -2.3169456 0.7362859 -2.4154825 -1.9459256 -4.5804253 1.3004584 1.1122193 -2.370286 1.66097 1.9295672 1.3000107 -1.9040184 -2.3788133 0.5630633 -2.522911 -2.5732057 -1.9006506 -0.7437951 0.18895371 1.5988427 -2.0389552 -0.43133628 -0.5869262 1.7750046 0.5442279 1.4341195 -0.9449554 -1.4147959 -0.4332943 4.0566607 0.12883665 0.9352403 1.6027837 1.6741419 -2.153847 -0.45928153 1.4058658 -1.0987967 -3.226591 1.5999115 -0.6568413 0.9847671 2.356977 1.8619585 1.6807034 -1.621095 -0.54205215 -0.11915147 1.4566851 -1.2548994 0.65072376 1.4164298 1.8456321 -1.425022 1.6075932 2.4090493 0.11982021 1.5651697 1.4287677 -1.9317002 1.0269274 2.2899354 0.22679682 0.8219633 -0.4247841 -0.6917751 1.3336736 0.9553775 0.2916946 -0.7661712 -0.7326026 -0.40093428 1.855661 -0.78354454 -1.9358951 -0.19347206 -1.0372998 -1.1903739 0.8994163 -0.11469737 -0.30764252 -0.22786555 0.7413314 0.49130574 2.2193363 -2.9807687 2.032535 1.3190248 -0.14197874 -0.06149708 0.12859395 -2.7005594 -1.1470739 -0.7695707 -1.35196 0.298054 -2.6347322 -0.6235651 1.3873622 1.5493596 -1.0140004 -1.5703624 -0.110831335 2.1105547 1.5816004 0.46879387 -0.30539137 0.98266137 2.0709815 -0.7960609 0.7915412 -1.3634462 -2.9346025 -0.122214615 -3.1632016 -0.43728372 -4.671509 -0.696918 0.13487867 0.35211372 0.77417946 0.939665 -0.63432693 -0.020820327 -0.41841125 4.057111 0.2928161 -4.142369 0.34318364 1.3514488 -0.47078782 -1.8348745 -5.346392 0.53424907 -1.1878502 0.97476566 0.8830419 -3.9375315 -2.195609 0.41154283 1.8329175 1.2702236 0.6339289 0.2881957 2.9462998 0.13782787 -1.6525376 -5.0015182 1.3478601 -0.49798456 -1.2440791 1.7322161	Terpinolene is a p-menthadiene with double bonds at positions 1 and 4(8). It has a role as a sedative, an insect repellent, a plant metabolite and a volatile oil component.
135413523	0.85803926 8.85439 -4.2083945 -5.2981133 -2.3206587 -10.419829 -9.886389 8.746526 -2.616023 6.4844723 8.593392 -15.42204 -0.93120766 14.863663 1.8089972 -6.2461786 10.022693 1.6450721 -16.68861 8.967161 -11.480404 -2.1096323 -5.7969527 -15.237465 -5.281609 -1.544928 0.8577183 15.049997 -10.175345 -9.00264 -1.6217988 0.5101534 3.59783 14.344267 4.240157 7.9979033 4.0513673 8.420386 -0.1574692 1.7428018 -4.390603 0.6732437 1.8362892 -3.8125134 -9.430253 -0.015402116 11.501045 -6.927041 0.41693902 4.24586 9.366479 1.2653613 5.2023273 7.586623 -1.9661492 2.3714209 -2.7478237 -4.8004513 -8.017224 -5.9675956 3.0277228 -7.8482366 0.6789679 10.749745 -4.9668274 1.9898655 0.30236158 3.4119077 1.5559671 6.0208526 2.9085956 -0.5449401 -8.438574 -1.2132442 -3.223418 -3.5252779 -6.3879585 14.199847 14.219568 12.110042 -2.141023 -9.090238 1.5968745 9.776812 1.8208165 -4.7813997 0.40100765 5.133221 16.234358 -8.711418 -5.1362705 -4.228157 -0.37515903 1.9530274 -3.6839318 7.3376684 1.0064148 -3.1072414 -4.2860985 5.3676662 -1.7123394 -5.830709 -12.261092 -0.97603476 1.0013335 2.5283053 -0.046221778 -1.7112157 -1.977344 11.322938 -6.410147 -2.1378143 -8.958114 -7.878652 10.662553 -4.59582 2.3500817 6.1176457 6.4013133 12.710951 6.3430576 -1.7802649 -11.761713 -3.9557698 9.378268 -9.974738 18.175499 10.009984 0.21631134 10.315722 10.343761 -2.050167 -18.476713 10.237854 17.69527 4.913445 5.378182 0.03707446 15.1551485 10.858166 -7.9379654 -2.2204425 1.2439502 9.242075 16.523056 -11.684541 -11.070722 13.035495 -10.0919695 3.7811894 9.745613 -7.7961364 -17.542265 1.1990538 -5.6273785 -0.08170217 9.529671 7.548998 10.786186 -7.262598 -9.316199 0.33864105 -17.839115 -4.911131 2.7428539 -13.304873 22.704958 10.835827 -8.262857 -2.6088932 2.8031416 1.8634415 13.362503 -0.49322504 3.4733503 -2.420811 12.817034 10.134077 -8.160157 0.8927193 9.682689 -1.0377073 -7.6270394 -0.9824765 11.483707 -1.2528504 -7.829802 8.829731 0.32468536 3.64642 17.039152 3.7146735 4.2795925 -3.3687205 -5.1129675 0.66683257 3.300864 -2.158075 1.6337197 0.46750635 0.8373549 -10.817838 4.311486 8.434928 -1.4038821 6.0978575 5.171298 -4.326125 8.711172 9.238082 1.3294523 8.134316 5.190787 6.4089203 12.358461 4.1601267 -2.506573 -1.4588187 -1.7369765 -0.30646968 3.2611065 -13.3045845 -13.300603 -1.3763281 -16.702076 -5.7924547 3.9046032 -2.8851855 1.3831434 -4.0824556 2.4005358 10.031583 -0.36528808 -5.274256 0.03980021 4.9395185 5.1565447 1.8978487 -0.8587047 -1.2962404 2.4388855 -10.85548 -9.484294 0.7908287 -1.7411808 -5.7420483 8.732867 1.1910537 -9.52879 0.17350397 12.751473 9.741978 8.632064 0.7411058 -10.067557 0.18235105 8.011094 -9.536695 0.20449361 -11.509587 0.41206527 -6.8641853 -10.322351 4.6890473 -6.943884 -1.1321168 -0.838807 -1.1088016 5.5535183 5.800389 1.8904324 -1.9107668 4.7463064 14.476701 17.890875 -6.3474965 -3.059805 -0.696423 -6.193664 -6.6650205 -15.99177 -4.7052355 -8.029569 5.71933 9.621624 -7.4541903 5.4828796 -3.6704185 8.985764 -0.65667003 10.696248 -4.6286106 17.475739 -9.055607 0.41687453 -13.467262 0.13859367 4.065328 6.307828 7.48193	Sildenafil citrate is the citrate salt of sildenafil. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It contains a sildenafil.
4931	-0.6274188 3.445338 -1.5722184 -2.8147583 -0.30194932 -3.3400416 -3.5664868 0.8636771 -5.613722 2.078916 3.6835341 -2.9715228 0.9953969 1.2294594 1.4234747 -1.9581621 -0.13097289 -0.4203195 -5.4385047 3.1782422 -4.3785925 -1.5383375 -0.6396905 -3.7033775 -0.71234936 0.4103851 -1.1849648 4.469413 0.19782406 -5.440751 -1.1680157 -1.6450255 -1.0730913 3.4964283 1.3414029 3.2598882 0.7823114 3.598351 -0.61169696 1.5275925 -2.4633374 -0.22711962 1.3798066 -2.6226587 -2.5959237 -0.9644758 3.7239664 -3.2810643 -0.9497514 1.5407525 4.6816263 -0.15249772 2.800952 1.4658518 0.32005894 0.47826794 0.101430334 -2.7225 -3.7396808 -0.10035998 -0.9646931 -1.1610271 2.147371 4.6226497 -2.0152504 2.9875677 0.6254928 -0.23372829 -0.6929185 1.3044647 -0.95826614 3.458037 -3.4358299 0.29672724 -2.084157 -0.8927711 -0.9114722 2.5205188 3.4970112 4.9072995 0.9542725 -0.19700171 0.5585462 1.2765348 -0.24249607 -2.728418 2.275689 0.600644 5.4125853 0.4196428 -0.748152 -2.3524828 -1.0222769 1.5324073 -1.0111998 2.766624 -1.3497127 0.62542576 -2.3600712 -0.020149708 -1.1479901 -2.4397614 -2.267663 -1.5285847 -0.31402844 0.2260888 -0.78873557 -2.8577964 -0.8700973 2.304379 -2.1503232 -4.4294496 -4.7549276 -1.7105497 0.65995747 -0.77765965 2.4806035 3.6269844 -2.3678026 3.3056228 1.1919267 -1.2279972 -1.9836326 -0.34869567 3.6566844 -5.564224 4.227243 3.666727 1.6972188 1.0497291 6.82836 -2.0724783 -6.0646234 3.8758156 2.1930737 1.9506325 -1.4112355 -2.349189 1.677035 -0.07690763 -2.2894213 0.92239606 -1.3736852 0.04127924 4.312636 -5.491756 -0.092438154 0.90321535 -2.7515852 0.31807497 3.5764887 -4.4983196 -5.5114202 1.8405662 -0.19241683 -2.1780362 1.5204831 -1.0654444 0.85024023 -3.7793915 -1.4242907 -0.7261064 -3.6471064 -2.4054291 0.64308935 -1.2605336 6.9091744 3.932183 -2.8973494 -0.4528069 -0.31506258 0.03969784 3.242801 1.9784912 1.9401268 -4.674835 3.8353522 1.452553 -6.431338 -2.9911735 5.247866 1.8567125 -3.210083 0.64278597 2.4534638 1.6820853 -5.5125523 4.945394 -1.5180645 1.2827398 4.5624433 1.0270253 -0.31367937 -2.4347486 -1.2070792 -3.3695989 3.2265167 1.4801358 -0.47928974 0.7506192 -0.111722045 -5.1106 0.90559745 2.2111828 0.84830105 -0.090489104 2.2153487 0.3885199 2.3226614 2.3471458 -0.972871 3.5262644 2.1777449 0.09624007 3.165016 0.8835891 -2.7778769 1.3340209 -0.33097604 -0.81590563 0.3479831 -4.000515 -3.6797814 -0.9665514 -4.931225 0.64456606 3.3658855 -1.0344512 -0.025173757 -0.4537405 3.2674193 5.0493803 -0.28425834 -1.6332085 1.358418 1.7411375 -1.011053 -0.40646496 -0.36442298 0.23282638 -0.6531657 0.47525766 -0.85882545 1.0840317 -2.4635794 -2.50613 1.6931075 0.23332429 -4.6650605 0.5402828 1.7173156 2.404454 2.319529 -0.46224743 -2.3298507 -1.1646492 2.4907484 0.1354922 0.74478406 -2.1239579 0.9428414 -0.25202295 -2.1449244 1.7936643 -1.1657668 0.283351 -0.68805397 0.0076649785 0.9574076 2.5228496 -0.096557006 -2.3285015 1.8800192 3.2942233 6.704732 -4.0946927 0.88271004 2.7677627 -0.23442878 -1.8150306 -5.529888 -3.406133 -2.0380347 4.4167175 2.0686822 0.87507385 3.7588825 -1.2646887 1.4765537 -0.3789824 2.671596 1.6642551 3.2497125 -3.623072 0.8470862 -3.0997105 0.97367084 2.605021 1.1120957 1.812027	Propachlor is an anilide that consists of 2-chloroacetanilide bearing an N-isopropyl substituent. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an anilide, an organochlorine compound and a monocarboxylic acid amide.
16755643	-1.4163613 2.8039894 -1.1618897 -2.3781562 -0.66009045 -4.569107 -3.0951586 3.3818297 0.068003446 1.2825013 2.0075378 -2.4940386 0.16506927 1.9234383 1.9181181 -1.423303 0.7358832 0.42307776 -3.7416885 2.3205538 -3.28639 -2.4749944 -0.6458547 -4.0111575 -0.0670186 0.15986896 -0.12921774 3.303177 -2.214232 -4.0337844 -0.95570105 -2.3072178 2.4186602 2.9554496 -0.052176714 2.890731 2.2989624 1.7736471 1.0977907 2.133396 -3.203358 2.351711 0.62583894 -1.7093114 -0.9988321 -0.0409062 3.2153616 -1.4921697 -1.8024795 1.2804804 4.3833275 -0.8743008 2.3353267 2.8344126 1.2538711 -0.46159965 -1.7032124 -2.7487273 -1.9474467 -0.2755256 0.49761307 -2.1304972 -0.13272677 0.67524236 -1.8819476 1.401614 0.77038115 -0.19860163 0.6186279 0.6642182 0.9935702 1.8350933 -2.4579222 -1.5101901 -3.3434293 -0.48504868 -4.3764405 0.3126065 2.3018 3.418881 0.5785961 -2.6868877 0.6790121 0.09704217 -0.0062789433 -0.8030106 -0.27510485 0.9480212 1.98908 0.55506194 -2.5915477 -1.1768805 -0.67904025 1.689524 -0.119948514 -0.12472668 1.5022321 -0.37035057 -3.8530602 -1.5701313 -0.53543365 -2.0340104 -2.3717072 -2.0452452 0.42533156 -0.9561713 -0.7541073 -2.6809142 -0.6990254 1.4174217 0.13609357 -1.8898803 -1.8222468 -1.4132185 3.150201 -1.0822306 3.2930686 1.7427707 2.212262 2.9806652 1.9681027 -2.4604862 -2.7836661 -1.5106751 3.0693738 -2.1266146 4.6501303 3.0888116 1.1571556 0.22345893 2.5053105 2.3346972 -5.3365827 1.7268248 3.8905866 2.6425102 -0.601542 -2.7088876 4.4241867 3.93718 -0.6867627 -0.53427094 -0.64497846 1.6979505 4.278023 -5.581392 -0.46965924 1.3705001 -3.0983858 1.2685459 2.988906 -1.0529788 -5.0985003 -0.60618097 1.0284942 -0.070200816 3.5334847 -0.27648532 1.5794783 -2.8370314 -1.8617567 0.2726028 -1.2076962 -1.5319977 1.7716204 -5.7356987 5.2387776 1.0723722 -3.4031546 -0.77368414 -0.23049003 -1.8189332 4.174624 -0.08978735 0.80874693 -1.5572977 2.3813117 2.1803718 0.22851141 -1.0149782 3.2898328 -0.8125918 -3.2666748 -0.7242165 2.172674 -1.244651 -4.4087806 2.1894305 -0.49434432 1.1317413 6.5134177 0.24769059 0.3013614 0.31958142 -3.6037967 -1.7993939 1.9488527 -0.4176453 -0.22128068 -2.315052 -1.5539825 -3.382361 0.0066208392 3.4133728 -1.79729 2.1715133 2.9807625 -0.10264299 4.1501284 3.8171594 -0.10024989 2.848956 1.4597365 1.1064928 3.746065 0.05113166 -2.5968187 0.65747666 1.3879242 -0.49236757 1.475793 -2.2998161 -5.646233 -0.3026811 -3.778051 0.09525238 2.1121385 -0.48568162 -0.4136246 -2.2058513 -0.84086734 4.6791778 -0.6109826 -2.0297036 0.44006443 1.5605673 -0.4840263 -0.30042377 0.6551547 0.341939 1.0695802 -1.8833791 -3.0134275 0.4458357 0.28811854 -2.6637821 4.2178116 2.61888 -2.5558841 -0.27255788 3.6363268 2.655854 1.6085563 -0.30248025 -2.9420576 1.3476068 2.5311341 -2.2094305 1.0762382 -3.2692523 -0.46020418 -1.5956615 -2.117166 0.7580653 -3.4437902 -0.8051083 -1.1849817 0.32942718 1.2928013 0.5727134 0.45116282 0.38761353 2.8118029 6.3300943 4.896487 -2.985307 1.7872174 1.3267468 -1.9116492 0.53303623 -2.4104214 -1.8269311 -0.59592515 2.0267267 2.866512 -2.993482 1.6228952 -0.7558915 0.24152713 -0.99443704 4.4772005 0.98208517 2.326152 -1.8768584 0.007684782 -2.8049195 0.86181885 -0.48466116 2.2155151 3.2956762	Dinicotinate(1-) is a carboxypyridinecarboxylate. It is a conjugate base of a dinicotinic acid. It is a conjugate acid of a dinicotinate(2-).
123929	0.31636465 1.0122057 -1.5680987 -8.101156 -1.8138261 -5.3806977 0.39391363 4.0994496 -3.7157629 1.963017 1.5589858 -11.93305 0.18170694 1.2669295 -1.8334577 -3.4134004 -2.9538305 -1.5508597 -5.7375584 1.549877 -7.9778776 -4.1502204 -3.4725056 -8.796958 -4.0622263 2.5645738 1.6155484 9.236879 -4.8105536 -4.8256946 0.8400916 -3.248975 -2.8896053 6.3759623 7.4064574 5.255761 -3.7005625 4.593893 -4.3207355 5.4478097 0.16196875 -4.5870514 -1.3019143 -3.1677966 -9.445661 -1.0226185 -0.49697098 3.1272883 0.5532694 7.1488705 4.1197186 0.64600897 1.8091593 3.918023 3.3612778 -3.3587792 2.4602346 -0.2568453 0.56666535 -3.2138157 -3.0023444 -9.764415 4.8960085 11.007165 -0.1704706 3.566841 3.6893146 1.1378602 1.1690983 -0.82954144 -0.35664216 3.3616774 -7.242831 1.4011519 -3.491459 -1.0038226 -3.4746578 5.773996 1.6286566 4.7357874 -5.865419 2.0889428 -0.8782004 5.7147293 2.5652 -4.5307665 3.0641277 1.5249691 11.572373 -2.1212604 -0.81675273 1.663129 1.4685671 -0.77013993 -0.2749051 4.089814 -1.7313477 1.9756877 -1.0984083 4.2762337 2.2374263 2.8976014 -3.5003357 -1.9210789 -3.951346 2.2231896 -4.043842 2.0917394 -1.2718846 6.3230433 -4.228779 -2.1311955 -7.4738564 -0.2188187 -0.8178631 -1.9677302 0.7855167 4.5342903 3.6355262 8.532673 5.68121 4.456649 -3.832284 1.9179881 -0.91430897 -8.033703 8.010026 9.846554 -2.3007965 -0.14555292 11.387579 -3.450243 -6.3338275 2.9588056 2.9674459 -2.3121502 -0.5596182 3.614281 12.612032 -2.5728457 -6.0058055 0.4794112 -1.0208806 4.518872 5.612752 -12.453524 -3.097233 3.8291178 -4.872276 0.87280047 -1.626512 -3.1276612 -8.623459 5.70943 0.9972645 -2.5961692 3.3829138 6.1127267 7.055132 -0.025937743 -5.272806 1.8928827 -2.0334287 -7.745831 0.17112942 -1.3044944 5.508852 5.450494 -3.8930032 1.2953911 -0.05042912 8.469614 -2.2546103 2.5188153 -3.6460392 -5.228467 8.617131 7.339215 -11.123618 -13.629058 4.0422316 0.23781699 -3.2614152 2.6410081 6.068819 4.5216613 -2.3724759 3.108671 3.697791 8.842876 3.1350923 10.122165 -2.3505158 -4.48661 0.064785495 -1.3460408 1.3278339 4.2016244 2.8433018 1.2528365 -3.6102393 1.3644947 2.8946514 5.563525 -0.6228715 -4.414025 2.950828 -0.46088704 3.3632054 1.9221232 -0.635542 -2.5582585 -2.01189 -4.3082614 -1.359432 0.49041092 -3.24143 0.4287902 5.801781 -1.592889 -3.1047668 1.9288144 -4.609806 2.4494147 -12.907032 1.1522688 -4.6756835 3.320006 -5.4619684 6.635183 1.9506145 2.4411654 -5.002131 -4.3672185 5.4091735 -1.012617 5.8572745 -0.80514103 -1.5590031 -1.0145174 -3.9558082 2.231844 2.9413502 -1.3910844 2.896347 1.3144263 -1.6093129 -2.6391416 -4.7930408 0.5485427 4.587878 0.4326687 0.16727236 3.456635 -1.225362 -1.9700073 3.5997498 -2.1440141 -2.0731692 2.1298454 1.0935898 -2.35439 -1.7958914 0.09076899 4.5184937 4.1192317 3.1041322 -1.1262984 4.161483 -2.6079113 -1.0947521 -5.6289387 -0.02696529 2.0010626 5.765874 2.4794743 1.0506476 1.2641771 2.1889396 -3.6961772 -7.301065 1.4913565 -1.2578688 1.7743928 6.9494743 1.0432523 -2.5863936 -0.68914706 4.5202823 2.8931692 7.2101955 2.904245 4.9707384 -5.6679006 -3.3490982 -10.008732 0.80553246 0.049544994 1.6054235 3.6890311	Pristanic acid is a branched, long-chain saturated fatty acid composed of pentadecanoic acid having methyl substituents at the 2-, 6-, 10- and 14-positions. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a pristanate.
6438360	-0.6768519 15.347326 -1.2488179 -10.649772 -8.801477 -17.679028 -11.531901 8.723646 0.52628666 8.738036 12.910754 -12.828764 6.3522506 5.7623544 4.9455266 -8.021046 10.210703 4.8711467 -27.31245 6.803202 -3.405435 -7.2930956 -0.7080027 -17.71175 -5.9591312 -2.7184947 -0.36469606 22.492752 -8.758293 -18.780352 0.33929372 -6.6765122 -2.618784 10.25507 9.400859 8.868612 -1.5128632 20.494267 4.809204 2.776672 -5.3763123 10.64371 -4.171735 -21.404394 -4.1004133 -4.223731 7.126405 -0.58666825 -0.6622576 11.912403 23.686363 -6.0370502 8.474126 11.320169 9.193858 -6.449202 -1.6467038 -9.57293 -7.877469 -1.2517513 -7.2126527 -5.780457 -3.4109588 15.161606 -6.2481794 8.271054 8.218706 -2.1945822 9.564413 5.1498256 6.8213773 4.124488 -18.72063 7.291925 -12.003107 -4.0368695 -22.654377 19.631462 18.537992 18.124552 -6.981917 -9.682919 -2.4739838 7.1911373 7.5433598 -2.9821842 4.9781404 11.301712 25.951284 -11.002114 -6.1157913 -3.6817055 2.558137 5.9084425 -3.3032355 0.7894906 14.553936 -8.192482 5.554084 0.75146085 3.8657086 -12.737127 -14.648384 -6.207371 -11.047186 1.6075683 2.6499047 -17.050222 0.67531085 17.270458 -8.55941 -2.381069 -19.493876 -1.5282776 12.857649 0.77066433 -0.6472758 9.052465 2.317095 15.998846 12.492349 -4.0510764 -8.921774 -8.206928 12.678123 -32.61903 25.745754 20.687263 1.2923273 20.19367 20.035578 -7.593721 -23.219421 16.966002 27.560812 12.575353 0.56583613 1.2963293 23.721603 18.6662 -12.960926 -3.9633157 -10.960066 7.6177855 24.37071 -29.864428 -2.6059318 14.676882 -12.799455 2.6678069 12.834395 -1.3282857 -29.416107 3.8442616 -3.1838474 3.4572864 18.551466 11.695989 21.478354 -16.389776 -23.817276 1.1193036 -16.751167 -11.094499 13.399364 -11.092209 28.77592 24.790016 -19.134459 6.435508 12.150366 11.393495 12.858239 7.521607 3.783133 -6.392144 22.884262 17.04499 -16.990387 -0.90646565 8.171218 -2.5764284 -19.47208 -3.7576096 3.95258 -1.1683389 -16.2011 18.748384 -1.3467063 3.478361 15.375097 13.145953 6.60903 2.3152108 -2.4093041 -6.5200934 16.204256 5.0354366 -0.43694478 4.8403726 -10.17717 -12.980934 3.4882936 16.373766 0.57979167 -3.2519176 5.1430564 0.18073905 6.0057 12.946031 -7.203203 9.039383 12.013318 -6.9386873 12.829201 7.500025 -4.91734 5.5730476 10.768899 5.9721694 2.783852 -4.0972433 -22.296364 3.7528553 -26.300253 0.413349 10.94462 1.6871941 0.9035058 -6.0007668 14.675476 23.003704 -2.70995 -16.238245 -1.2230593 10.261103 11.429299 -0.08431244 -8.667471 -5.1612015 9.043871 -0.9894265 -6.2785506 -3.3789113 -1.5726776 -8.222525 9.684035 5.9958696 -8.365477 5.2069836 13.16271 6.476734 9.151475 -3.4314623 -7.8773437 -1.7213025 8.227842 -12.147876 1.7457213 -12.998133 6.6874537 -14.755533 -4.896684 -1.4969978 -5.177004 5.9450736 -6.7329345 1.6252689 3.5205727 2.447604 -2.2160242 -5.6348243 13.346176 20.016493 22.947634 0.6017637 -4.320614 -2.90684 4.3486066 -4.070362 -20.301577 -8.771123 -12.453858 4.71727 11.280821 -1.2305299 14.123121 -9.853093 13.734647 2.3235497 12.65857 3.4484508 20.975029 -8.060644 14.129961 -17.546032 4.8420105 2.033962 10.744314 10.392497	Fura red is a 1-benzofuran substituted at position 2 by a (5-oxo-2-thioxoimidazolidin-4-ylidene)methyl group, and at C-5 and C-6 by heavily substituted oxygen and nitrogen functionalities respectively. It has a role as a fluorochrome.
21903013	1.2076938 0.5902734 1.1441444 -2.0434926 -0.55559254 -1.1635829 -0.8464113 1.1750666 -2.0522904 1.7983899 3.0629642 -2.0538044 0.28549471 -0.6660121 -1.1733605 -2.1624591 -0.4330874 -0.41854715 -1.5956357 0.5465902 -2.776394 -2.0538185 -1.4580497 -2.0246356 -0.12200618 1.0264261 0.610999 1.6041112 -0.53922284 -3.0964324 -0.6289649 -3.5772302 -1.3490684 2.4861755 2.2282684 1.2096553 -0.2360981 2.9391778 0.9393948 2.334924 -1.4868127 -1.7953527 0.09950693 -0.83598506 -1.521318 1.2218256 0.44571012 0.0743117 -0.23370071 2.0044613 2.9957962 -0.07801166 1.8732278 2.3687062 0.7068105 -0.5975954 1.6891534 -1.6437777 -1.5025285 -0.5375257 0.83142376 -1.8387183 0.84692925 2.4568481 0.24745086 0.6653378 0.5953843 -1.1023332 0.99260914 -0.4180355 -0.011440814 0.11773743 -2.1077013 -0.84761834 -1.2637357 -0.35540062 -1.1170874 0.488997 -0.098077856 0.8881407 -0.85138303 -1.6241345 -0.66784596 1.758756 0.74286205 -0.88629866 0.67774934 1.5415947 1.2387255 0.74169326 -0.117188066 2.2202518 -0.49724126 0.3864181 -1.3060057 1.3049998 0.7213044 0.49307987 0.6799282 -1.0911908 0.7061908 -0.41466022 -1.2248986 -0.74489474 -2.1454327 0.31957522 0.5615495 -1.4048837 -0.004130002 1.7002337 -1.6948934 -0.87203 -2.3625982 -0.1047923 1.4525834 0.3464719 1.1568086 0.444576 1.3039114 0.86326325 3.1169724 -0.5413862 -1.3989394 -0.7230705 0.33871454 -2.3768923 1.9876367 2.2919362 1.1372966 1.2405754 2.5217729 -0.29506564 -2.4198275 1.642822 0.6509891 1.1022699 1.456381 0.13972847 4.58655 0.8822784 -0.94159603 0.07459615 -0.5980922 1.6671077 2.3363976 -2.7083943 0.17523739 2.1509633 -0.50693953 1.3525577 -0.63214326 1.0181702 -3.470935 -0.84245694 0.5218549 -0.21075805 2.3320217 1.4943082 2.4610007 -0.29424053 -3.500487 0.697273 -1.2742953 -2.111586 1.0662001 -2.1333287 1.9864196 1.7305696 -3.6671567 2.1946461 1.4213822 2.8361385 0.5907218 0.87375164 0.03162851 -0.45611966 2.7415316 2.3820891 -0.12938112 -3.1051958 1.601046 0.9283693 -1.2281573 0.91248703 0.99556726 -0.6809071 -1.941127 1.1912807 0.62448186 1.7357483 1.7989993 3.4956307 -0.48852742 0.33725142 -1.6226406 0.07765378 1.1237139 1.353122 0.80193126 0.2533846 -2.2842174 -0.34828582 0.61595935 2.4887977 -1.0574342 -0.24612626 1.0100753 0.795746 0.6463261 2.1145031 -1.5082743 -0.49958655 0.6526122 -1.4885764 1.2552389 -0.5526066 -2.2385578 -1.7287964 0.7250714 0.12465452 -0.24321666 1.2867167 -1.5642314 1.8202869 -3.0959268 -0.07993604 -0.19325072 0.4242928 -1.9107964 0.13132606 0.3310225 0.7396499 -1.157073 -1.2235967 1.5383905 0.38824642 2.449926 -0.8560888 -0.33647722 0.40174627 1.4955342 1.0857459 0.46363968 -0.018229717 0.8708618 -1.5747393 0.13704424 1.3405159 -2.1284215 0.40680945 2.285641 0.6009476 -0.487418 0.22444606 0.7309076 -0.6773258 1.2921287 -1.4213943 0.42551622 -1.64974 1.4907622 -0.44529864 -0.4617978 -1.3653152 0.7793107 1.0817003 0.42991564 -0.6005238 2.8395772 0.16213837 -0.6158426 -0.1565832 2.2234988 1.6567057 1.5163275 -0.8186986 0.86506474 -0.37558746 -0.2618332 -0.71257055 -1.2150663 -0.1053586 -1.1577214 -0.019058734 2.6466637 -0.025919843 0.82244647 -0.853824 0.99450946 0.28480458 4.0875907 0.7963938 2.002187 -1.6766521 -0.07607025 -3.429415 -0.7253464 0.00044468045 1.5717981 1.6093884	Ethylammonium propionate is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It contains an ethylaminium and a propionate.
5280910	-0.146386 4.0045466 -1.1553103 -2.179894 -2.4458826 -5.6480904 -0.89806175 1.6808982 -2.2055492 2.1562352 1.2393867 -4.123244 0.9416806 0.07827639 0.33941385 -2.01338 1.7863189 -0.38967878 -5.849157 3.2394145 -2.0226152 -4.2754498 -1.2292562 -5.6203938 -2.447598 1.2700425 2.5600872 4.2311993 -2.574798 -4.360118 -1.9333013 -1.35788 0.7848037 4.526924 3.2222645 4.2289286 -0.39986688 3.524111 0.4603957 4.472464 -2.065428 0.8386423 0.17433748 -0.487633 -4.6178718 1.1155295 -0.25470078 1.0043654 -1.7253703 2.5359788 3.4624584 1.4430296 1.488923 3.435046 2.2358646 0.5876151 0.13203673 0.75093454 0.52520055 -2.1021752 1.0698915 -4.6494646 1.7796739 4.187889 -2.7495723 1.6761166 2.6028457 0.4940919 1.36544 -0.2966804 3.336386 3.6396363 -3.9240978 -0.13832861 -2.066879 -1.4514246 -3.6909132 1.7784843 1.0736953 2.3437524 -2.8482752 -2.6506631 -0.21333814 2.743213 2.0110302 -3.4488938 -1.6943345 1.747682 3.0566604 -0.37858286 -0.21423978 -0.174761 1.6843559 2.1571891 -0.047266856 1.0630513 0.23402116 -2.0213625 -2.5236194 -0.2522014 2.297114 -0.95979214 -4.052693 -3.674798 -0.90737 0.35564604 -3.547494 1.4167155 0.013018295 2.4511354 -0.92163324 -1.0309718 -3.9556365 -1.6118112 -0.32585502 -1.3130534 -0.048259616 3.6321087 1.1341714 4.129534 1.6469619 0.63323075 -1.2609808 -0.66868067 0.49961776 -2.670758 4.305022 5.072132 -3.3449 1.0786974 3.1523664 0.6132771 -3.7759027 1.3947223 4.272152 -0.49843508 -1.0551748 0.13571241 8.364791 0.44220704 -1.2717329 0.37411806 -0.35908112 3.9773817 5.150568 -7.390358 -2.3616269 2.2206728 -1.6034033 1.5245417 -0.19894144 -1.5367471 -5.279614 2.0735855 1.4980621 0.7178184 4.5863423 3.8193662 4.9940925 -1.0606015 -6.2584343 1.807059 0.33066982 -2.367037 0.73898804 -2.4191315 6.58409 3.1549377 -2.6512058 1.0435402 -0.24509732 3.461466 1.8248463 0.535694 -1.0256486 0.052246045 6.429947 4.2397294 -2.661231 -3.8155353 2.5216577 -2.5188432 -5.788226 0.97431755 2.9763155 1.8576995 -3.7379375 -0.34140462 2.022899 2.3644333 3.666911 4.189917 1.502188 -1.9793199 -0.47421363 1.8355365 4.2657876 1.3194867 1.584723 -0.7910334 -2.7900476 0.73830205 0.6052579 2.901394 -0.5224228 -1.8143073 2.3354063 -1.0204843 3.2898405 1.5065733 1.5117273 1.7220047 1.1098912 -2.5103812 4.15089 -0.72182524 -3.1747131 -2.454902 4.6036253 -0.7375448 -0.8612852 3.0549874 -2.9028525 3.7781868 -5.92875 0.7374219 -2.2269886 4.22467 -2.0668368 2.5678997 1.1144412 1.7282612 -2.1025107 -1.6892107 1.2475791 -0.7235681 2.1539965 -0.69444275 -4.185448 -2.489686 -0.5233793 0.62337846 -0.7827227 -0.5827777 1.812509 -2.3313055 -1.753611 -1.0183759 -3.2560997 0.28510514 4.6323314 0.96133554 -1.6504576 2.2995088 -0.4273519 -1.5134985 3.9362323 -1.3489816 -0.8705128 -1.1870646 0.72128946 -4.426483 -0.9159906 -1.4547454 -0.62872493 1.5254763 3.9095151 -0.7080795 2.2524252 -2.7832098 -1.4850895 1.0460482 1.7495266 2.265377 2.0384414 2.5483034 -2.028235 -0.7075951 -0.719377 -1.0129967 -3.8028648 2.4438806 2.1040285 -0.27847895 1.9463582 -0.7313033 -0.13923782 0.26373905 2.8261614 1.1489975 4.9103804 -1.5654685 2.8860583 -2.0520713 -1.1012361 -3.5724924 0.5665648 -0.14207745 4.5978484 2.4875615	2,4-dihydroxyhept-2-enedioic acid is a heptenedioic acid having the C=C double bond at the 2,3-position and two hydroxy substituents at the 2- and 4-positions. It is a conjugate acid of a 2,4-dihydroxyhept-2-enedioate. It is a tautomer of a 4-hydroxy-2-oxoheptanedioic acid.
70698317	-6.1738057 16.565815 5.9364395 -6.3292303 -8.087903 -36.337177 2.6903493 -1.1753025 16.202667 8.718488 5.244183 -9.408676 -13.832058 4.8500676 5.0973854 0.17941289 11.120583 -13.946412 -40.882153 22.225271 -12.184887 -35.381985 -22.272879 -11.893309 -11.718107 6.1625085 11.053744 14.967288 1.6926632 -16.244877 7.0850224 -12.115891 1.6832716 19.1909 26.699984 6.4618955 -10.213036 20.359283 0.3656959 2.6765368 -19.642305 12.489637 4.1463094 -1.2642366 -9.318739 -0.33855337 -1.9607099 14.905022 -10.466797 34.55397 18.667118 -4.308814 17.648035 8.907089 23.225727 4.0324044 -1.7024254 25.460005 -5.5188437 -6.422903 14.717745 -16.043285 7.289474 19.666525 -15.20935 -1.019484 16.35709 5.749301 0.475706 -10.645321 2.2079592 9.41618 -25.393959 3.5315514 -1.1860062 -8.3252945 -27.71993 18.218903 3.9641178 8.297314 -22.146446 -16.572346 -8.973923 8.605852 13.864128 -11.803901 14.653481 7.0304427 20.393808 -1.5312985 -1.3112533 -1.9701622 -0.7366755 12.613389 -4.337406 4.9560914 16.343306 1.8595968 -7.262126 -8.51041 20.477835 -3.9687383 -26.744804 -7.906559 14.1224575 1.8335112 -11.016567 5.1581855 0.9941322 15.166891 -14.186507 4.36899 0.08527784 -2.0534785 27.810678 -17.08518 -9.0182495 13.960418 19.015917 15.186736 10.496542 7.470328 -20.90826 -7.300742 17.069756 -29.31647 27.682827 23.285686 -20.582388 16.245787 1.1803434 15.466031 -33.305668 30.128061 40.254677 1.0658649 3.6541429 -4.5448947 41.28639 23.051743 -11.836853 -3.2824893 3.6161432 13.037303 37.729332 -25.527964 -13.388845 29.895447 -17.961079 1.6838758 6.090581 11.167708 -24.291386 9.265085 8.37551 8.0671215 35.251194 21.146784 35.548058 -10.158246 -33.8511 -3.3004494 -18.950603 -2.8468242 6.047042 -6.9605174 48.2354 12.434051 -24.261328 2.6359093 12.718293 19.862522 18.826542 -5.0357895 -8.665737 1.9238745 36.892197 32.81498 -10.082705 -7.0151253 -16.043417 -1.686035 -22.302492 8.567272 5.3360343 -0.323501 0.47645926 -8.069873 11.35588 1.6504565 17.809908 12.633875 8.820557 5.066418 4.779047 13.888771 12.887745 4.8390965 7.0364494 1.8215369 -1.8111618 1.6850379 11.268389 22.808117 10.593554 -2.7895298 3.89774 -2.8841739 2.7093008 12.519631 10.636058 -3.7373343 -10.906883 -2.9294653 -2.4884171 15.054526 -9.028285 -3.7064924 13.904096 -5.8484135 0.089278765 4.8043942 -6.9608965 21.93216 -17.629232 -13.115248 -16.09937 14.526587 -0.5055154 15.162837 1.8817997 6.524644 0.14429033 -0.6797435 2.524575 -0.98368967 14.467463 1.3855077 -28.539745 -18.234936 -0.5248175 1.1002823 -2.4697263 -5.6000175 16.591616 -1.0515168 -0.93766904 -9.599112 -9.394773 -1.5078638 13.370432 7.398763 -9.5054035 13.243021 7.243803 10.420681 4.728455 -21.791422 -8.231279 6.426374 -10.223279 -14.05483 3.7783313 -1.6134504 3.3640764 -5.3100567 13.630749 9.809703 22.053444 -10.6237545 4.1650734 3.3676271 -2.5867865 4.381473 27.736198 25.144424 -6.993313 -11.90163 9.453909 11.157817 -4.033367 1.8467152 6.954038 2.9813979 18.912361 -15.361984 -11.832239 -1.7719696 21.668924 3.5374784 17.885475 -20.10073 37.181736 -9.2572975 1.8544495 -36.33427 -7.4306993 -7.99694 18.454897 12.239489	Alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc is alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-alpha-D-GalpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is alpha. It has a role as an epitope.
53355794	4.0678034 9.253862 -1.5294279 -5.3182945 -7.567673 -16.280813 -4.8185635 -0.6422261 6.454297 12.420594 5.061337 -10.521123 -5.5535507 16.08463 4.8914304 0.28146207 12.656207 -7.812838 -21.913036 11.288945 -11.475627 -19.949556 -15.152513 -5.5563054 -15.855335 3.401514 2.4592342 21.576706 -0.25972933 -11.0430355 2.7139244 -0.95158476 -2.7916775 11.6379 22.019001 0.013128594 -4.325734 10.63321 -5.9122844 3.3634682 -10.375093 5.857575 11.738315 -1.4968737 -5.9242854 -6.1252193 2.3399568 1.635358 -2.1603923 16.97729 12.307554 -7.1801677 10.985442 0.3180955 12.857919 6.300578 -1.0611063 11.885343 -2.4466867 -0.77693707 7.0175114 -12.987649 -1.9865099 18.670584 -9.086714 0.16088885 7.1973805 5.681952 5.340321 -7.330159 -4.4883533 8.059536 -15.135719 0.99573076 2.5397985 -9.24576 -15.360092 16.058025 3.8940501 8.496791 -12.650003 -4.120918 -2.7693515 10.485523 6.8373694 -9.81412 7.3834023 -4.0996995 17.817411 -5.5614324 0.38793647 -0.9574453 -2.4750516 5.8116612 -4.1045504 3.665523 5.1816506 2.808209 -3.690749 -5.701352 7.3326364 -10.452233 -15.017878 -0.6025773 8.170653 6.6969805 -10.719334 -8.850117 -4.018359 10.824115 -11.985303 4.0064235 1.8637662 0.079550296 11.488995 -10.092076 -0.99872077 3.8184304 12.484327 12.254393 7.6446023 5.0435057 -7.116872 -4.211659 8.66435 -22.619917 19.864283 10.597782 -12.29032 9.785273 6.4880047 2.324936 -18.789724 10.828746 20.089756 4.686722 4.7391067 1.7173243 19.602934 13.637038 -11.197882 1.0964553 -0.11774644 7.636762 13.819516 -14.574118 -8.99593 12.58701 -13.49596 2.1941166 -1.4723206 -0.52677405 -14.477868 7.5511155 7.743574 -1.0180731 15.212084 11.657179 17.699 -7.2881656 -17.944197 4.9258676 -7.0404663 -6.4316044 -9.543696 -3.8783715 22.811031 8.806012 -12.647712 -2.2947307 4.4536676 13.189148 3.1090715 3.9722676 -5.3442516 -4.731907 7.860987 16.49231 -5.8633494 -3.6002488 -5.0304947 5.256179 -13.165449 -0.9596923 7.4545684 -1.8031538 -5.8461194 -2.1511884 5.7216606 4.500873 11.377402 12.685241 6.916985 -4.249019 4.1409454 2.4654374 9.322791 1.728945 4.3067584 5.7121964 1.493077 0.30363286 9.97477 17.16542 4.48223 3.9754176 4.6607265 -0.15270892 4.651681 10.531942 2.352252 -3.863573 -11.02446 -9.76754 -0.55697525 7.166101 -0.8647127 -3.6669607 4.5763206 -1.5158744 2.7803195 -3.6051533 -5.6508446 6.9743323 -6.0705633 -10.636683 -10.796896 6.4961343 0.36694723 10.740094 1.117416 2.721913 5.047408 -3.9759083 4.263978 4.330531 10.056089 -0.23585853 -8.090005 -12.880452 -8.194828 0.97070754 -3.2522893 0.39947394 0.13727391 -0.17050447 -1.2248939 0.76124793 -5.746675 -8.789789 6.811603 3.5958016 -6.943782 6.8284817 3.3180048 11.88172 6.2951546 -11.8821125 -0.73682964 5.840403 -10.24669 -1.6451674 -4.993758 -3.1877131 -4.1781354 -2.118914 6.7342596 0.27882165 10.992259 -3.01156 -2.4340913 -4.027592 -2.257013 9.240204 14.100002 2.4612796 -2.7958887 -2.963712 1.476 -4.1301985 -14.132057 -3.102788 1.1940426 2.9581208 5.151358 -11.682535 -13.847249 -5.3958373 15.558601 5.834169 9.129032 -4.086871 21.772598 -1.3652 -4.298997 -22.103123 -0.8037064 -6.0374165 5.761293 8.8696785	Fruticoside E is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-rhamnopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a deoxymannose derivative, a steroid ester, a steroid saponin, an acetate ester and a monocarboxylic acid. It derives from an alpha-L-rhamnopyranose.
54739	-1.772295 5.796765 -4.409134 -3.637962 -2.5642014 -3.6336856 -6.4171834 2.9285839 -0.6003069 1.2761283 4.1115556 -7.1881356 1.5836619 8.97705 2.8540773 -2.9819095 2.7128491 1.2382764 -10.235607 3.2285843 -4.190961 -4.460332 0.073076054 -4.2184777 -3.2783906 -1.9501619 -2.1315079 5.9429526 -2.7336636 -7.1344852 0.3041137 -1.7548856 1.266078 7.1203537 3.4712672 5.7585278 1.6505222 1.306191 -1.528003 0.41767764 -1.2550653 3.2403052 1.5345589 -6.685321 -4.227987 -2.4458742 6.6721544 -0.17567766 -0.95517486 3.0536723 7.556502 -1.3667254 2.703061 4.725302 -2.3670046 -0.2322037 -0.5066191 -3.7438302 -3.5220008 -0.25192654 0.19319078 -3.1899986 -0.6935875 4.981311 -5.33556 -0.19177069 2.0291948 5.461656 -2.0441792 2.25068 -2.0876966 3.078682 -5.686756 -3.5046148 -2.0247939 -0.1749143 -3.9557517 6.64353 6.522061 10.166504 3.0620918 -2.0611217 2.2190979 4.4594693 -2.1588943 -0.6290793 1.4743261 -1.4424632 7.063113 -3.209033 -4.246083 -5.561875 -1.5202507 0.6040036 0.829179 5.3443913 1.1494085 1.8468467 -6.3639836 0.4592179 -4.2693644 -7.0416427 -4.4900765 -1.7849526 4.2915406 -0.6713893 0.959378 -4.289962 -2.2497861 3.2583141 -1.8455979 -4.3283796 -5.7439256 -3.6354647 6.6173925 -2.1021495 3.7824194 0.88093185 2.4543135 7.617666 2.8696008 -2.1539514 -7.3017693 -1.2000362 8.27532 -5.9820065 9.1137085 4.5303645 1.745768 1.8809007 6.0934515 -0.25250402 -9.219888 0.6122868 8.698671 3.320461 -1.4504832 -2.46344 5.0733137 8.327451 -3.4620132 -1.7848563 -5.0897155 3.1325188 6.619817 -6.2499 -4.5921173 2.0003428 -6.202827 0.43638587 4.67934 -2.8619409 -15.273994 3.0326512 0.7890729 -4.0813723 5.059226 1.6047182 1.2519944 -9.305963 0.9219569 -0.96757084 -5.7092605 -1.6800499 2.0708282 -4.4880886 9.351671 3.5096602 -3.1856425 -4.1637354 -0.8231657 -0.88948363 5.4340925 -1.0701135 1.4858477 -5.03026 3.184562 2.9402347 -3.1692069 0.7964573 5.2849293 -2.4960897 -3.5124772 -0.8111724 5.197655 -1.2016118 -7.7583838 7.879422 -0.9085058 1.0528849 9.730016 0.8787111 -2.0037582 -5.04581 -2.6105027 -4.1349263 3.7665014 -1.3506818 -0.4394467 -1.0036706 1.2618144 -5.6438046 1.2878044 6.3121214 -2.9048197 3.6969955 4.47178 -4.097292 7.8703003 3.9429762 0.8479652 7.3843355 2.2316554 3.56737 7.404608 2.3522081 -1.7521192 4.810379 -0.6402554 -0.72944444 3.1562643 -12.199665 -7.5331573 -3.387862 -9.440904 -0.93431973 5.6637135 -2.5342188 2.056692 -2.9050448 1.1336612 9.655337 0.7411241 -4.838307 0.86642355 0.23113851 1.1464152 1.1042417 4.0555673 -2.4273255 -0.0123327 -3.649997 -4.4523544 1.3776621 -1.0618277 -4.3071084 4.074837 2.9031382 -4.3651204 -0.42017913 5.1539235 3.1983497 2.981031 -1.9556893 -4.6169796 2.108563 3.7462523 -3.3292503 2.9978344 -5.8902173 -2.1568584 -2.3145642 -8.222474 5.335927 -5.8814588 -0.11705481 -0.5715797 0.8147608 1.5485389 2.920629 3.8555477 -1.7866043 0.7615134 10.229994 9.995816 -4.8661523 5.461237 5.567636 -1.7175064 -4.027611 -5.9359326 -5.3385253 -1.9591727 7.384489 4.3433146 -2.4949543 -0.41479012 0.0016289279 4.1792474 -2.0643792 3.812272 0.92819506 7.931577 -3.8141022 -1.4591291 -6.8687654 1.219963 0.52779716 0.2514677 4.6247025	2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.
54738024	-0.6730106 5.0711813 -5.9698744 -19.616179 -9.86898 -7.698572 -9.161817 10.352218 -8.357138 15.816447 14.656837 -13.725902 13.668707 9.152615 10.44764 -14.104938 11.105245 1.5048575 -27.139229 -11.8705635 0.3906356 -13.062857 -6.8140397 -22.050373 -5.9854054 -2.2954345 6.3559995 34.55134 -11.476451 -14.289206 -3.8901074 -2.1537764 7.7665935 5.827137 17.450249 12.061028 -1.082801 10.553865 1.5299587 1.2521558 10.584098 -7.6086674 -0.07528449 -17.506844 -14.720063 7.0274444 2.7616851 2.7057192 -2.8929 12.990578 16.051075 -7.3888855 18.020964 20.166275 10.282346 -5.5536723 -9.853212 -8.152473 -2.549919 -13.374155 9.272191 -14.386954 0.26360238 20.436356 -9.241696 7.865146 6.9011636 -6.0092616 14.730145 1.9817387 12.655006 7.3548794 -22.019102 3.2946365 -8.771478 -0.5430677 -14.552549 7.4843273 12.880252 -6.570716 -11.504926 -1.7132967 -6.1131 8.653596 5.0300255 -0.48308676 0.71960413 -5.167388 16.01661 -5.0344925 -2.9828777 5.9921303 18.726341 2.3549097 1.189653 -0.17268059 11.734424 0.12889308 3.2698996 -3.0422418 5.7110143 -5.512207 -18.005081 -9.875291 -7.7422094 9.3914175 -2.0924172 -4.4165483 12.244323 7.3780622 -6.908456 5.1649256 -23.030436 -4.023479 -4.515348 -9.911629 -7.375768 7.309372 12.381324 27.878756 19.488197 2.0898848 17.477928 6.974962 6.102658 -31.19215 18.205225 19.837479 -4.9523363 17.001507 13.876675 -3.9839375 -22.166037 11.229136 21.592257 -1.5791761 -4.267811 4.258203 38.813126 21.08714 -16.625685 -0.30831465 -4.2405496 15.478646 14.505365 -49.727093 -6.9932504 5.370544 -29.875942 4.7377825 -8.97027 -3.1590436 -35.67212 14.430464 7.627158 -3.7628236 15.055158 23.277628 30.906185 -14.899301 -30.327814 7.480507 -3.6918766 -20.04545 10.010801 -4.2920675 5.6018615 22.25354 -15.224382 3.7523313 7.443407 19.747751 0.29804736 7.2730694 -11.069158 -6.6464496 24.83607 19.037155 -13.47544 -11.710823 3.8461607 -0.9938514 -19.165691 -3.3881354 18.496778 5.339175 -13.734359 3.7794409 0.92956495 6.5730453 3.0802913 24.98217 8.762096 -6.4285436 -1.1906277 2.2423508 16.115133 0.80878437 4.7797766 8.142694 -1.9504881 -2.263146 9.861527 11.365884 -4.870841 -6.1937203 7.069928 -9.781927 8.264835 1.8126973 -14.685853 11.88431 2.0543356 -20.011438 12.584847 -6.3894935 4.846778 -1.4638674 17.108074 -5.932145 0.9646764 17.99939 -18.463005 9.4641285 -28.917072 13.49991 -4.416025 4.434769 -0.1962631 3.1838193 4.4696236 7.979776 -8.569791 -13.761327 6.250161 3.1926827 5.9531207 -11.00956 -7.8948417 -16.683529 -3.0827107 5.281078 -2.3273337 -6.763493 -4.9862266 5.8997555 2.3428679 0.99902326 -9.08294 18.939114 7.9344473 0.6947698 2.4573987 3.196092 1.3155522 -7.9044495 13.388279 -13.930313 -5.1695065 -9.711694 -3.3304768 -24.930988 -11.338971 2.5713878 -3.2356086 15.110904 8.646993 7.874736 9.548981 -3.9600236 -8.842904 -6.3443995 9.544343 14.8048 3.565839 13.2229395 0.70075685 5.8174634 9.150754 -1.3065313 -26.335648 18.848484 -13.973815 -2.0068688 15.775203 -5.219384 -1.3683124 -3.4237459 23.9247 16.842304 18.706324 8.860572 13.104271 4.633479 -0.06044779 -14.039148 7.670322 8.576376 7.6004615 6.394109	3-nonaprenyl-4,5-dihydroxybenzoate is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-nonaprenyl-4,5-dihydroxybenzoic acid.
71448925	7.8370714 22.828445 5.4228153 -11.289299 8.470355 -26.577633 -4.7847166 19.177961 0.9617062 16.142504 18.850655 -19.39243 0.8129602 6.649419 4.7849507 -11.098885 7.2016444 4.7983246 -39.32151 12.970553 -21.96755 -19.072588 -18.195196 -26.058376 -17.918882 13.453692 4.465688 24.578856 -11.611177 -17.391205 0.81219447 -3.536955 3.142676 19.846748 25.055307 12.226318 -0.0067257583 29.451984 -1.5045533 8.346979 -13.038275 -7.203281 -5.6450834 -9.3168545 -26.744038 0.3967594 5.1041527 2.813811 -2.9364817 14.401322 24.99775 2.9104986 17.085585 15.591704 21.010002 -11.691416 3.0440133 -1.7268927 -6.923556 -15.869359 3.1672442 -20.599073 11.173756 26.804874 0.5226985 -0.71003664 4.461459 0.5077806 8.338237 0.8138068 0.83335876 5.20119 -23.76399 13.842888 -1.7912829 3.9199898 -17.845875 14.475687 7.1530733 6.778487 -13.362475 -9.867978 0.31188697 15.31048 3.1080372 -2.4708679 14.364713 7.9920936 25.481552 -16.1157 -2.0446467 3.8098497 13.505719 1.912555 -5.5866666 -2.3073554 15.040599 -2.5339978 10.697157 9.515674 14.090951 12.777129 -15.772241 -1.8998598 -8.201595 2.916098 3.3041053 1.4400016 11.40906 28.65159 -21.146646 1.3219877 -18.847815 -4.548063 13.702998 -3.2877579 -5.0006113 5.462766 18.02947 21.53388 26.973587 1.9887266 -28.608404 -0.35855976 14.881893 -34.184685 33.165386 23.396566 -3.7501183 26.293478 22.294113 -5.9632573 -20.1064 21.76386 32.005024 -2.7037194 11.876627 2.6408954 36.734055 16.26186 -6.9910917 -3.9325783 5.664607 20.114647 35.072327 -34.83534 -11.516443 34.547424 -31.243649 4.6655183 17.937939 -0.43226528 -29.135418 6.8438153 -12.243754 8.918052 23.252777 28.817604 35.799747 -12.672351 -22.097721 3.6656013 -26.483704 -15.231983 15.288476 -9.188998 33.0383 20.018028 -18.627983 3.8828337 9.866627 18.164246 10.870996 -5.308612 -0.421105 -6.4010334 34.731705 12.179937 -12.350621 -13.377763 2.2956686 -1.0944434 -9.756191 -1.0013328 21.709005 5.850634 -3.5740736 -4.690437 7.109599 5.70617 16.539131 21.744293 0.8491453 -5.828699 -4.7547297 9.790841 3.6660278 2.2263763 2.3724349 -0.16483268 -12.769918 -10.608269 15.042652 17.457678 4.4715357 -3.768742 2.837124 -4.2314377 11.966279 12.458279 0.36635932 4.9113364 5.5098267 -5.243878 2.2357247 9.901365 -10.727957 6.368743 19.675228 -5.038744 -6.8251376 -2.9004142 -12.431422 11.986468 -31.328444 -7.5140305 -10.604514 1.2552063 -3.5636747 4.3966494 0.054684 13.448407 -11.030318 -8.721437 -0.5194982 2.424836 26.871264 -3.9267159 -7.197104 -5.0763516 4.1337047 -2.7667334 1.2526307 -6.9702454 13.561231 1.7113239 3.2377274 -11.072688 -7.2110353 6.7172437 19.270113 6.4756746 4.10801 2.8698924 -0.7088902 5.1474767 9.981349 -26.491226 -12.057449 -6.9805923 -1.9158835 -13.88687 -5.9834404 -5.99371 10.641305 -3.8778088 9.979605 -3.34433 15.244032 -8.895322 -5.212743 2.3512113 13.320988 -0.53010535 20.61188 16.116796 -6.9584217 -15.746283 6.7112436 -2.3025377 -3.3879502 -6.0977635 -10.807078 -1.4737123 19.044718 -5.4629774 1.2353045 -7.7611523 14.681681 0.7632651 19.920992 -2.2944534 18.933676 -5.2318068 6.0137477 -21.482363 3.2017872 8.270727 9.447755 10.994117	Erucoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of erucic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an erucic acid. It is a conjugate acid of an erucoyl-CoA(4-).
91825741	7.3376656 22.070951 4.921949 -10.169357 6.6218667 -27.637253 -3.6017196 17.69467 2.4213963 14.187405 17.64657 -19.30581 -0.11496824 6.3801866 3.821702 -9.905274 6.2594547 1.4490288 -37.22123 14.087389 -23.307182 -19.723413 -18.75824 -22.921124 -17.77481 10.6191435 4.6925893 21.887953 -10.323002 -17.0085 0.5014671 -2.6818807 2.813624 19.304903 22.18893 11.079456 0.573907 25.215096 -1.3551757 8.568026 -13.809567 -3.4757977 -5.1351438 -8.84669 -24.12653 -0.23201713 6.018907 2.1785975 -2.5975916 13.2248 23.878681 1.428615 13.717996 14.041942 20.588114 -8.122464 4.497593 -1.7903092 -7.5519156 -14.349731 2.6081598 -17.894917 12.3713 23.744457 -2.7826445 -0.3388266 5.9433303 2.2051265 6.786288 3.6095254 -0.121357016 7.494775 -23.626259 11.671546 -1.6718609 1.9402682 -18.43804 11.301529 5.997533 8.116173 -12.167562 -10.116221 -1.1186627 13.825289 3.2330518 -4.0704594 13.86021 8.232947 22.787724 -12.974313 -3.0889974 1.5012997 9.324056 4.367288 -5.929987 0.5579084 15.321429 -2.6617167 7.731041 6.9109573 12.604656 11.063853 -14.27805 -2.2904112 -5.1835556 -0.7942284 0.97022146 1.0360475 7.779814 26.744213 -19.621538 -2.4895473 -16.133047 -2.93511 14.181257 -3.771363 -3.0235198 4.547192 16.10283 18.263266 21.893475 1.4798847 -29.228739 -0.89180917 12.441178 -28.000961 32.78521 20.649937 -2.3821907 22.614698 19.77995 -2.2840672 -20.859938 21.80754 29.965525 -1.0497048 10.07513 2.6748285 34.549324 15.388409 -5.667923 -4.926397 3.959537 19.206501 32.739567 -30.919586 -9.996976 30.940847 -26.632893 4.9852815 17.086727 -0.13206646 -27.129814 5.8071656 -9.549775 7.0689898 23.246181 25.717081 30.646946 -12.518771 -19.145065 2.2519193 -25.24513 -14.297761 10.719624 -10.833789 33.617958 16.614983 -18.365295 1.122659 7.6999817 16.27685 11.238006 -5.015853 -0.6528614 -7.572847 31.52535 13.558252 -9.669218 -12.426556 2.8134491 -1.7989335 -9.441581 -0.05473733 19.430185 4.4511175 -3.2385635 -3.1519325 5.7629714 3.6790705 16.924307 18.499132 2.6922665 -6.3775887 -4.9744415 7.6211596 3.9237287 0.48649138 -0.21588492 -1.5146054 -12.066799 -10.628613 14.42662 18.421495 2.928685 -0.97096694 3.7001078 -2.3268087 12.333979 14.022226 2.9011416 2.9939075 2.8779578 -0.6556638 1.8551519 12.2022085 -10.624368 7.4512224 17.247108 -2.9864876 -5.6928916 -5.6010504 -11.089525 10.986173 -26.941505 -8.773565 -8.597625 2.9136972 -3.142395 2.8499405 0.15337761 13.96243 -11.408471 -7.5436497 0.5620661 2.814475 22.905361 -3.928332 -5.1560903 -4.491964 4.98001 -0.5157304 0.72346675 -5.862599 13.158357 -1.321598 2.7286587 -10.160819 -6.332241 1.9616947 17.770617 7.14052 3.7955391 1.9665772 -2.3715081 6.6489577 7.0126953 -23.756811 -8.141526 -3.76441 -2.3346844 -12.443374 -5.1587186 -4.570274 9.294859 -3.6470668 9.132741 -1.2090534 13.016779 -9.073611 -2.666749 3.0509188 13.153803 -0.8503653 22.96996 10.717774 -5.461829 -15.652562 3.0928707 -0.66155803 -1.5149173 -7.1834507 -9.406042 -0.16691624 17.165234 -8.271651 0.32079566 -6.126697 12.533043 -2.4137099 19.97275 -3.0564427 18.650492 -7.2443995 3.0068116 -22.249098 0.2208978 7.7750044 9.423607 10.0928545	2-methyl-3-oxopalmitoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 2-methyl-3-oxopalmitoyl-CoA(4-).
5280934	2.4880862 5.6716948 0.69538385 -5.0928464 -1.0696819 -4.0586376 -4.3150644 1.6512916 -8.116198 5.6208286 9.040533 -5.98109 3.3287647 0.61339337 0.95905626 -3.4734735 3.4024498 5.1832256 -9.256315 1.677598 -1.1905146 -1.4113053 0.93822664 -8.45871 -3.7792752 5.1683125 1.2409116 8.944638 -4.1928415 -5.2670393 0.051567547 -4.7142353 -2.236502 4.595891 9.860288 6.304813 -1.4446219 9.2614565 -0.27733365 5.735414 0.47675914 -7.406761 -1.3963765 -1.4750131 -7.941436 2.0167134 -0.71273494 1.962419 -2.1545312 4.3914857 6.7958584 4.658073 6.0590224 5.7241507 2.4736114 -4.959905 -1.1279931 0.2581249 0.6332332 -3.7118006 0.09456687 -8.603276 -0.42228824 10.696082 3.105647 0.71491015 1.3209051 -0.22313634 3.9789007 -7.0456114 3.114276 -1.6374646 -3.2664335 1.9663131 -0.7181709 1.7439368 -1.9622412 6.4948006 3.2339983 1.5069877 -3.4681046 0.026774526 1.7498413 8.810323 2.109306 -0.4726941 -1.0377848 0.14598975 9.095227 -7.125441 2.0139089 3.8743448 7.0056787 -1.9255375 -1.308044 -0.89302623 -0.42152354 0.65067834 2.1095743 4.1037784 3.6467845 1.3019984 -4.847672 -0.7343137 -7.0983977 5.293685 -0.3944937 1.0331441 3.7961588 6.6451793 -3.8903077 2.393031 -9.17586 -4.160461 -0.9383987 1.272655 -4.90199 6.270616 5.0505276 7.97622 10.974614 1.0865865 0.9102352 0.44741294 7.042238 -14.943116 7.4259205 10.914581 -3.250913 8.04771 8.7265625 -6.7931285 -3.8425293 2.1760724 6.7121625 -3.244958 3.8068845 0.894889 10.947137 2.7991962 -3.4743192 0.4567221 2.243599 4.220336 7.9636984 -13.239872 -4.1848583 8.627003 -7.0918875 -0.42479214 -0.17263082 -2.0699196 -8.701067 2.3901937 -2.7991946 1.8166363 1.6005964 7.960271 12.574238 -2.3843358 -9.518948 4.4617276 -2.2707002 -4.6975656 7.748613 0.88081956 2.9082932 9.066997 -3.3227499 5.0764084 1.119346 6.166042 -0.1408411 3.0307271 -0.5938574 1.4067504 10.76318 3.0181038 -7.0633826 -5.5816507 0.7610405 1.9408474 -4.002069 0.407791 6.9427886 2.5967693 -3.754577 -0.97863984 3.839433 6.6550407 2.0743194 9.420401 0.09870323 -1.4459087 1.5483145 4.2228684 4.8730574 4.3552184 5.435271 2.1036446 -1.9506711 1.319666 2.0678222 1.0469493 2.1305048 -5.542703 1.056617 -3.3932037 2.1433034 -1.5680468 -3.3576088 2.375828 6.374685 -8.605726 3.9162774 -3.171093 -1.1975408 -5.626253 5.951776 -3.6494596 -3.4770694 8.010903 -5.7140083 3.9508023 -14.562424 3.9545162 -6.4093256 -0.6277148 -4.9808016 5.019165 3.4657748 1.2209339 -2.0781088 -4.7711406 1.9145488 0.8866394 9.053857 -1.735402 -6.431653 -3.8675818 -2.3008022 -1.723702 1.6331162 -1.5481328 0.028242692 3.2216616 -0.5261299 -0.30003664 -4.0534406 9.480053 7.6207585 0.7269505 -1.8806206 1.7656237 3.3759236 -4.399837 8.166505 -3.0062144 -7.8010774 -5.4149942 3.3579066 -4.7345643 -3.4938722 -3.5254774 2.027295 1.2442629 4.9315686 -4.7000437 7.2135124 -2.481604 -5.075214 -2.1953065 0.81871295 2.5809696 -1.8875582 10.714732 -1.8229847 0.60369706 6.340567 -4.545294 -6.337135 4.4755697 -1.9340895 0.7140651 6.333435 5.9956255 1.2381226 -3.2905781 6.1762595 6.33989 5.1347246 1.0603787 4.531238 -0.85444874 3.3580563 -2.3596594 3.1539035 0.5069707 1.9616355 2.5552042	Alpha-linolenic acid is a linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has a role as a micronutrient, a nutraceutical and a mouse metabolite. It is an omega-3 fatty acid and a linolenic acid. It is a conjugate acid of an alpha-linolenate and a (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
3878721	-3.6955762 3.088929 -5.7765703 -1.9962997 1.487077 -12.739262 -9.836923 3.992895 -5.1977396 7.0786858 10.775719 -11.244477 -0.8420188 8.953345 9.514223 -4.10435 1.87703 -1.0267544 -16.505592 5.3312874 -9.466552 -2.7594967 2.2697034 -6.1265974 2.290916 -3.6195467 -1.2117587 7.2392755 -8.041756 -6.269674 -6.0046906 -1.3434248 1.5858237 5.9510064 -3.1941705 6.289953 -0.5824691 3.542857 0.43883866 -0.9713271 -3.585773 1.404604 0.8974227 -1.1361512 -3.450646 -1.7897394 13.5075865 -7.8499475 -5.736832 7.177703 8.136039 2.879817 6.147956 5.80057 -2.3320713 2.8348632 -10.976491 -3.3664217 -7.6709204 -2.093073 4.307899 -0.6436529 -1.3300115 -2.1645749 -5.1291804 2.4814773 1.8989632 3.818812 -1.4253311 4.477995 4.602498 -1.9564562 -2.3072908 1.110426 -4.673616 -5.91709 -7.962092 8.755549 13.093304 13.089861 4.9821734 -7.554546 -2.7436788 2.6334367 -3.3605902 -1.6120598 -2.523294 0.64734936 9.704209 -0.6421638 0.289148 -7.5053744 -6.3922014 2.0364094 1.1712754 3.681546 7.797748 -4.213948 -7.8406043 3.911739 -8.293965 -2.3672142 -9.452198 0.49746203 6.2550783 -0.8993023 -0.75886804 -7.78095 4.5713615 0.1802111 -13.486199 -0.28567636 -2.9024282 -4.5924306 8.623786 -1.1915525 5.1558433 0.0728478 -1.9024545 11.791853 5.7119336 -3.5814106 -7.666875 -8.192646 11.151746 -3.8752794 5.945076 5.28372 1.4579374 4.261423 5.121697 -1.545994 -5.5555015 2.1574678 4.1583576 1.1399491 0.9423864 -11.579702 0.6705969 7.233278 -7.1842585 -2.3410614 -0.36705142 2.1549838 16.348902 -2.6502779 -5.007264 3.6223414 -6.41655 -1.2217052 13.553103 -10.38587 -9.003338 -2.3344686 -2.2303233 1.1659205 4.636881 -1.515804 -0.80117524 -4.8440514 0.110335164 -0.8078692 -7.1365676 1.5134507 9.43377 -4.872606 11.173225 2.697014 -5.5768185 -7.1331925 3.8152096 0.25655252 8.954952 -1.6736021 4.047076 -0.6109071 9.977346 3.0861855 -7.0637546 -1.0058883 7.9551477 5.3340592 -7.2275167 -3.4057386 3.8141432 3.2417495 -7.9133215 5.5139017 -0.5430461 0.27093124 11.251153 1.6098642 3.2157402 0.7400278 -10.502249 -5.2764773 6.439199 0.016154706 -3.1431723 -4.6831822 -1.1707627 -19.033863 6.2938833 6.730405 2.6056204 3.8302567 0.62858254 -2.1494832 10.839774 7.405148 -7.0943933 11.04133 0.2811048 4.546337 6.7448044 1.3131973 -0.60695827 3.184776 -4.3544235 -5.107541 -0.96081316 -12.639508 -7.7866783 -3.3231287 -6.3789682 -2.830536 11.213105 -2.3086483 5.3180346 -4.681242 4.0457916 15.01279 1.650736 0.5630167 -3.9281404 1.0887505 -3.2133963 0.16758826 0.52830756 -3.143575 2.2418826 -9.410083 -4.2377753 1.4596919 -2.8010378 -1.1513407 10.120412 -2.9427106 -3.60956 4.3699484 -0.3710399 9.32348 7.0367417 -1.1755459 -9.901129 0.06593363 2.5784411 -5.5263486 2.829627 -7.2895517 2.0982263 -6.6205177 -3.2738266 5.908534 -8.718592 -2.9314828 -3.9678195 5.3604674 -0.104953535 9.471761 3.28481 -4.275462 1.3174255 17.482351 14.017214 -6.2567306 6.4021993 6.4280295 5.181444 -2.5132523 -11.288049 -11.48348 -7.350302 9.527779 12.347334 -8.662377 11.01982 -2.0395403 8.631862 1.2298025 6.290457 -1.4033415 9.628352 -2.9150186 2.241031 -3.830099 0.6681423 3.2328453 6.702842 4.9032536	7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.
51351726	-0.85395896 3.0989377 1.4319571 0.055231795 -1.3384503 -8.6185 -0.60351866 -0.9900906 5.5689425 2.354616 0.48993772 -2.231992 -4.551315 3.1748435 1.6997393 -2.1857338 4.4924517 -3.2750607 -12.407529 5.0095267 -1.597612 -9.838756 -7.5666256 -1.6600106 -4.7051277 1.8183485 0.9218148 3.91968 0.16955748 -4.0116944 1.7540402 -2.014545 1.932572 4.805556 8.432629 0.14202094 -2.5888486 4.6917753 0.46290907 -0.18163736 -6.0460114 3.8210828 2.315952 0.18193145 -2.0138538 -1.1037912 0.0155378245 2.4528599 -1.2207968 8.168523 3.7803 -1.9689186 4.309676 0.8646568 5.3520126 3.05574 -2.3773644 5.1128826 -0.83581656 -0.44464815 3.400782 -4.4223633 0.08418843 6.09957 -3.677022 -0.3394652 3.0101032 3.426724 0.15371847 -3.7344072 0.25190967 2.1339169 -4.752792 1.2396128 2.4373555 -2.5281587 -4.9488926 5.0142765 -0.59299874 1.5691829 -4.0852633 -2.6797402 -1.6863116 1.5472434 1.7291539 -1.8575786 3.4992697 0.6482728 3.2270663 -0.8580823 0.681041 -0.089758575 -0.9759434 1.895875 -1.2693087 -1.0526334 3.857526 1.1328666 -1.3702502 -2.8457315 4.7319593 -1.868565 -6.349147 -0.5656063 4.5063186 3.1228395 -0.53560394 1.2557702 0.30058905 1.6455808 -1.912668 3.1362967 2.6588228 -2.0777588 7.9053345 -5.2502675 -2.6567938 1.513448 5.5449123 4.5460434 2.8345814 2.3477287 -5.7797604 -2.5960374 4.0205097 -9.2662735 7.890551 3.9585197 -5.2780366 4.5145993 -1.1263285 4.0894146 -6.9495378 7.8557234 11.886795 1.2728072 2.5253615 0.2740115 9.110136 6.587599 -2.7689927 -0.7652567 1.8290392 3.0408642 8.648941 -4.8000855 -5.24323 7.2961097 -5.9824495 0.05933669 2.4493537 1.639708 -5.3915462 1.7106285 1.6890335 2.049242 9.08475 4.989125 8.008796 -2.904793 -8.315283 0.1436648 -3.764607 -2.3138812 0.6008313 -1.1449653 14.635014 4.192579 -6.117152 -0.7841857 3.4287286 4.295705 4.3850822 -1.031442 -3.6010551 0.7494794 7.2657256 6.834267 -1.1003678 -0.27189782 -5.7151775 0.09090072 -7.0131583 0.873282 0.9629411 0.5445733 0.28506625 -2.7947748 3.226325 -1.2748413 4.58735 2.5955791 1.293764 2.4791255 0.9681754 2.9933503 3.551117 0.48083115 2.8361642 0.36391255 -0.49697077 0.4034545 2.2036517 8.053172 1.9964483 -1.6541948 1.4056678 -0.39787582 1.6477226 4.0848985 1.5110914 -1.5314379 -4.0341477 -3.8372169 -1.0669227 3.0539052 -0.52845716 -0.35936284 3.8755777 -2.2783468 -0.88814366 -1.945033 -2.1487625 6.030322 -4.1333156 -4.016844 -4.06973 1.8521569 1.1636147 3.0949051 1.2922956 1.2598917 1.3938357 2.1620634 -1.1206402 -0.61868876 4.807576 0.5703077 -7.5936003 -4.6558456 -0.8979798 -1.6259038 -3.8866236 0.1504714 3.8569832 -1.3242791 0.9749615 -2.3256054 -2.9683506 -2.6986947 3.6349778 2.00251 -4.413102 2.5924172 3.716341 4.3688035 1.5662601 -5.828905 -3.4609175 1.5521526 -4.907566 -2.6880887 1.8470392 0.57550967 0.04945998 -3.126133 3.2787771 0.40957335 4.789793 -0.8797744 0.60907966 0.42693567 0.46710882 2.2442029 8.628751 6.6871057 0.4384349 -1.580358 0.12127671 3.3294215 -2.0291786 -1.0254722 1.4699508 1.2647612 4.0131817 -4.211874 -5.5033135 -1.8074692 6.327439 2.2613833 4.6214857 -3.872859 10.626121 -0.71476614 0.11505067 -9.182452 0.88535976 -2.7882133 3.8311837 3.028236	3,4-O-[(1S)-1-carboxyethylidene]-beta-D-galactose is a carbohydrate derivative consisting of beta-D-galactose having a 1-carboxyethylidene group masking the 3-and 4-positions. It is a carbohydrate derivative and a cyclic ketal. It derives from a D-galactopyranose.
135886643	3.7309856 14.887089 -8.481856 -3.6777017 -9.542477 -16.91634 -15.129102 1.4547641 8.982679 9.81297 10.985935 -12.444307 -4.596578 30.424177 12.176145 -1.4623278 20.082047 -2.3829222 -30.881569 12.064346 -9.710306 -21.587755 -11.668158 -6.3807325 -9.514375 -2.4067445 -2.404757 23.822052 -6.483453 -12.255653 0.56471205 -4.946609 4.90759 13.690605 19.940166 3.7378294 -1.0484686 13.347445 -3.2591918 -4.636879 -5.7073526 6.766766 3.0511274 -16.839777 3.2332256 -8.506079 9.257317 -8.672086 2.318384 13.402283 19.610449 -11.733555 15.622595 5.838446 9.216815 6.1135745 -12.868813 -1.6570704 -11.901636 -2.7885957 9.546483 -9.471252 -7.2027807 15.574515 -5.9919167 0.42887145 5.8304987 15.595118 0.8014827 -1.7294 0.65122783 2.417114 -18.229101 -3.0640788 -0.012794696 -10.900241 -17.913275 22.401022 17.134796 20.659323 -8.356366 -9.860229 0.069925725 9.871232 2.7280018 -11.992422 5.682679 -8.342347 24.301125 -9.635174 -5.3797865 -1.901999 0.35208762 0.25437436 -8.523943 10.153312 6.656477 4.7449584 -3.478857 -4.2605696 6.947349 -19.896635 -22.1612 -3.885857 12.698984 4.756477 2.2993944 -15.847864 1.2952597 3.8246145 -12.268806 1.332261 -5.481343 -2.2142491 24.924398 -9.208501 -0.014984071 -2.968441 16.176392 13.342621 12.184453 -0.55501676 -13.956698 -3.8019662 17.623375 -28.06798 28.031216 7.9363775 -9.403675 16.406717 8.023481 3.9146485 -23.214474 12.911179 29.193811 10.727922 7.268652 -1.9668816 15.317818 25.500113 -6.225776 -4.625777 -8.806905 7.531938 19.660534 -12.390888 -7.3786507 15.075206 -16.802752 -0.8344687 7.663426 -2.6636362 -34.466934 3.703123 -2.0247993 0.21826541 18.19473 10.478055 11.293793 -12.023415 -14.186969 8.1098175 -10.093441 -5.994245 11.51968 -8.333576 27.504314 16.29684 -19.725128 -8.763514 4.877203 18.305935 9.896615 -1.30694 -3.6949577 -4.755414 6.6146407 13.390201 -0.33303785 4.264498 -1.7604395 1.6705804 -18.126522 -12.243793 4.906051 -14.118413 -17.569098 10.166866 4.9556904 4.7068706 14.212515 9.301328 3.5140119 3.32423 -6.0981493 -3.3264484 10.889329 -9.01309 -0.39616814 4.0755186 1.1772876 -13.774431 7.4198475 19.493608 3.5623307 6.1649127 5.6689596 -6.1003194 12.2908 12.522104 -2.7062678 7.6345468 -1.3838023 -6.253724 2.1315546 0.8724158 3.061803 4.0915384 0.56672066 -6.496135 4.0124593 -18.384813 -6.320154 -0.22249493 -10.499927 -14.104772 3.9036376 -7.2788973 8.022739 -5.9563384 8.691761 14.724083 9.302406 -5.9428434 0.48465857 0.35817805 4.235952 -3.119293 -6.6485605 -11.619244 -1.6408048 -10.021777 -11.313898 -0.17021966 1.6062555 -6.656351 5.1220984 2.765385 -6.0350657 -9.816285 7.851908 8.432241 4.005646 4.8164105 1.4984297 5.965609 8.273753 -17.118168 3.166109 -6.4015555 -8.657095 -6.7451677 -13.017605 -0.7711968 -13.083602 0.21052182 -0.46744314 0.3826095 5.8071437 6.4640985 7.542163 -6.360825 2.327513 14.931257 16.84975 -6.0616226 6.8847127 4.8763394 0.13855901 -2.0608892 -22.529703 -10.349948 -13.871553 13.550201 11.810843 -17.471298 -2.6604984 -2.0285275 11.226088 3.7579165 2.145201 -2.452501 26.094494 -6.243311 0.5107634 -20.572115 2.2950695 -4.7756524 2.0113268 10.39226	21-phosphorifampicin(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.). It derives from a rifampicin zwitterion. It is a conjugate base of a 21-phosphorifampicin.
439811	0.35300824 4.075797 -0.014644336 -0.31062633 -1.2382903 -4.35766 1.1474313 2.585265 -0.20977369 2.380991 1.5109923 -2.5667863 -0.23973341 -0.0006665662 -0.68497443 -1.0188771 1.1839101 0.21218568 -4.7239013 3.1619136 -2.3660247 -3.9689825 -2.9678674 -2.6376774 -2.5672758 1.1771016 0.80763626 2.1724114 -1.4850985 -2.3947432 -1.7023052 -0.2592051 1.6157501 2.6582592 2.1148486 2.4780905 0.42576087 2.7558649 0.5011776 2.772779 -2.8563154 1.5744908 -0.70609605 -0.6219469 -3.8218238 1.8598967 1.4011555 -0.27174127 -1.4634593 0.06136307 3.5020995 0.20898831 0.6798298 2.0810008 3.1845822 0.21053952 0.23083363 -0.3303281 -1.1369462 -1.5657727 0.6813227 -2.0187993 2.1167753 3.0516877 -2.3079472 1.7930695 0.9431045 0.5379722 1.5586152 0.9545393 1.8716508 2.913063 -4.4728975 0.8973203 -0.017250717 -1.2014658 -2.938143 0.39316598 0.4894841 1.4031405 -1.5266838 -3.0592449 -0.9025861 0.64044154 0.43093026 -1.7739005 1.1174895 1.8131851 1.6114475 -0.18110785 -0.73725843 -0.24560586 1.2450492 1.8333251 -1.5229465 0.5657228 3.2129612 -2.3438368 0.003677711 -0.8289123 2.7757764 0.94785625 -3.4002042 -2.0038266 -1.3106585 -1.5897623 -1.2380621 0.38424215 1.0916955 3.1752915 -1.2962917 -1.4963764 -1.783737 -0.006255418 1.7672459 -0.59754103 0.6030052 1.0018991 0.89350057 1.6771266 1.0177779 0.16935433 -4.48661 -0.75891656 -0.27734476 -1.5122328 4.1271 3.5043669 -1.0149214 2.2000968 2.1826935 1.4266248 -4.006548 2.2757509 4.6005545 0.24539585 2.0541782 0.051629633 5.9374824 1.3750365 -0.01270253 0.03627905 -0.76262873 2.8460183 4.7968035 -4.9280634 -1.5722622 3.933712 -1.7361344 1.7918596 2.4032173 -0.18407379 -4.1849465 -0.46006033 0.23071787 2.1680536 5.546311 2.8502324 3.4563065 -1.1554712 -3.759797 1.1320031 -2.8160546 -1.2228359 0.21963568 -3.3062646 6.167734 1.7782867 -3.1749215 -0.283135 0.87636054 2.295165 3.0833435 -0.5392173 -0.16457132 -0.7829831 5.456759 3.0581732 -0.15867952 -1.431428 0.7877079 -1.7038609 -3.5232093 0.3327912 2.132272 0.5627607 -0.9266429 -0.30530053 0.6952154 -0.8327762 3.2548625 3.605264 2.658571 -1.6760522 -1.6403576 2.0649228 2.9627404 0.61222476 -1.1860123 -1.011288 -4.3162923 -1.5626699 2.0728133 3.0249274 0.40560478 0.05120574 1.3936598 0.9956416 2.9075909 3.6627662 1.4474757 1.1408765 0.37467065 -0.25968438 2.396287 -0.09383115 -2.7500825 0.24832599 4.2896338 -0.09861153 -1.5473824 0.9694142 -1.9613973 2.6809292 -3.2257228 -0.9971375 -1.0971066 1.899502 -1.6524205 -0.048543483 0.6611361 2.2496762 -2.6571715 0.06720038 -0.55997837 0.06891723 2.01579 -1.4998676 -2.1437917 -1.001447 0.65899444 0.4831686 -1.2680216 -0.1462649 2.000426 -3.0372303 -1.1559396 -0.1676209 -0.90692514 -0.6211847 2.957169 0.7504151 -0.64921933 1.4045618 -0.21178067 0.4925053 1.1440398 -2.7354178 0.207097 -0.2156438 -0.26579306 -3.0894048 -0.32006037 -1.137722 0.39841276 -0.29155967 2.442864 -0.8320366 0.9680761 -2.288789 -0.86834705 2.4273865 2.3639686 -0.5725371 2.850324 1.3322437 -1.6482466 -3.1986823 -1.3390132 0.21374732 -0.11067703 -0.99890786 -0.5617054 -1.4415967 0.883606 -2.3114295 1.4417604 -0.016037218 0.54134595 -0.26603058 3.0677068 -2.8958151 1.4009589 -1.5027213 -0.09824205 -1.949146 -0.54595333 0.76511264 3.5318277 2.2431743	3-phosphonopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a phospho group. It derives from a pyruvic acid and a phosphonic acid. It is a conjugate acid of a 3-phosphonatopyruvate(2-).
2948824	1.4997807 6.5558543 -1.2507143 -4.580334 1.2815017 -3.859691 -6.9950857 4.004034 -6.253178 3.0042498 3.8297265 -3.918426 0.2627786 3.286881 1.3287895 -2.7140217 4.07533 1.2064849 -5.1445174 4.2524276 -5.1087513 -1.3052924 -3.1621861 -5.5781765 -0.43009296 0.9651544 0.6443058 7.497755 -1.7714747 -5.676118 -0.98110235 -0.37474525 1.0660769 2.9144378 1.9729235 2.548277 1.8323174 2.9253733 -0.32027334 1.2670838 -5.0045447 2.0940773 6.161839 -1.933633 -3.9460168 -1.9770243 6.053068 -2.8451452 -3.1665213 3.1746886 7.153894 1.0505677 2.5243144 1.7116294 -2.8111148 0.3960957 -0.55619705 -2.0506508 -4.919272 0.07008756 2.3367786 -1.4043859 0.06445435 2.9118023 -0.29740494 3.5205755 -1.500324 0.5457528 -0.21406557 1.4913342 -1.0376134 4.0946183 -2.578086 0.3653993 -0.5982863 -2.2496762 -2.4666886 7.2308016 4.1113224 6.634606 -0.6394028 -3.8742695 0.3657959 3.5157504 -0.05499333 -3.595278 2.508686 -4.467487 9.659677 -3.3765044 0.08076809 -5.7523503 -1.2774392 2.8123777 0.088617176 2.6448374 -2.103556 -1.3546538 -6.6892962 0.9663729 -2.6373672 -3.7057543 -5.797529 -2.0683703 3.4597702 1.6718973 -2.56568 -5.912825 -0.22220427 4.217782 -3.5661094 -3.6771657 -2.6895878 -0.9637264 5.681867 -4.987034 3.5905914 1.9516047 1.3182536 6.632103 0.63789314 -0.33105612 -4.4120197 -1.0353761 8.922858 -7.2362156 5.9132767 5.248313 0.70614177 2.560928 6.65634 0.7588745 -8.470216 4.3908052 6.256722 2.2986665 -1.7189782 -4.3410006 2.1501608 4.975827 -1.2540979 -0.14181013 0.2669793 5.394275 7.650837 -6.3428717 -3.0311205 3.912699 -5.2122307 2.756698 7.233283 -4.9921017 -9.116255 2.2707448 -1.373983 -1.6373265 3.1512299 0.5523024 3.686845 -8.193073 -4.4045916 -1.3746922 -7.014764 -3.585013 2.2199097 -3.6707947 9.958892 4.100406 -3.0139515 -3.2950766 -2.7994902 -1.7598562 5.633285 -0.8515824 2.1962829 -4.184644 2.3554301 1.7546124 -7.6155443 -1.7157948 8.102162 0.7762491 -5.3073444 1.3496879 4.8257155 1.8844386 -4.729285 2.0089433 -3.0366259 2.0198913 7.1220546 0.2854161 1.3220427 -3.9357464 -6.0069566 -1.8003837 3.302751 1.4785712 0.2699569 0.5583734 1.5128936 -8.0795765 2.591284 4.2894087 1.1502612 1.812253 1.2072375 -0.35311246 4.1101217 4.8718476 -0.3917449 5.5300837 1.0229181 0.51476187 6.084191 0.9112428 -4.175598 -1.7789302 -0.9553295 -1.9387062 4.4741044 -5.764056 -6.382684 -3.507941 -6.339719 0.8276822 4.4288034 -1.8123562 -0.63760954 -0.71137387 -1.5551527 5.0484905 2.2099605 -2.2393231 -1.9627445 1.5631824 -1.0575185 0.5023964 1.3057964 -2.4468844 -1.382125 -5.2580442 -5.020097 0.6129455 -2.5870473 -2.9191628 4.102107 -0.1145971 -5.260128 2.5450077 3.3839068 5.635251 4.756302 -0.99624527 -3.7757852 1.911643 6.646807 -4.873311 -0.5946145 -7.5018225 -3.1853888 -2.0152576 -6.109661 2.901089 -5.8863072 -2.7832227 -2.5125864 -0.060736194 3.853374 4.0464396 0.46078378 -1.1657782 1.7429308 7.494072 9.66857 -4.7064385 0.092810005 1.7963402 -1.0010207 -2.6193027 -7.9628196 -7.651464 -3.8521788 5.176878 3.2688396 -3.7726948 2.25097 -2.7680674 6.234938 0.081897385 2.8687081 0.74381727 6.575059 -1.2566773 1.9308524 -6.066168 2.760436 -0.0687783 -0.58308864 6.4975443	N-([biphenyl]-2-yl)-3-cyclopentylpropanamide is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. It is a member of biphenyls, a secondary carboxamide and a member of cyclopentanes. It derives from a 3-cyclopentylpropionic acid.
86289725	1.8129916 3.251739 0.83877534 -7.0953183 0.04924064 -5.4775553 -2.521336 4.9453597 -5.2308044 3.31116 5.570157 -8.542248 1.7174404 -2.1024544 -1.0417156 -2.9859803 -0.9368407 4.409569 -9.279294 0.33867645 -4.7880135 -4.196807 -0.13138136 -13.169748 -3.3834286 6.9699607 1.5881886 9.940429 -5.577211 -5.0147643 0.820631 -4.136795 -0.9857721 5.8981447 7.9238563 6.6270266 -4.3439145 11.9835205 -2.6277547 6.768298 -1.6558634 -7.8944907 -1.1921941 -2.0155683 -8.834832 0.3447613 -2.3497689 2.4652278 -1.0406162 5.9872994 6.5905747 3.6337287 4.6048055 4.8987937 3.825965 -6.076504 1.072569 0.5139923 1.6563491 -3.6208942 -1.5690857 -9.885458 1.1754744 11.810922 4.3354864 0.653034 0.4132023 0.042443722 2.996184 -3.3494203 1.2450457 -0.45416027 -4.944585 4.7950892 -2.6926672 0.05432356 -2.355894 6.1786776 2.5737114 2.9273849 -6.991587 -1.5331893 0.5078666 7.1110897 2.2474794 -2.1143064 1.0617685 2.1062849 11.270664 -5.2614436 1.5130641 4.4789577 5.871019 -0.8667336 0.22638023 -0.7348212 0.14088139 -0.73228645 2.5534787 7.0278597 5.3309 3.1767788 -5.248887 -1.6200849 -6.740123 4.840588 -0.051971935 2.3847163 3.496964 7.3591924 -4.0608754 4.0146017 -8.455986 -2.5231068 1.4919051 -1.7848018 -2.5869472 5.3273416 5.436539 9.930958 10.238192 3.5417993 -4.5972786 -0.2984364 3.3044298 -13.148809 6.80645 10.634289 -1.6719279 4.717165 10.012298 -7.056276 -4.7282443 3.0735738 6.161531 -3.146997 3.6569455 2.0947883 13.041645 -0.463309 -5.814241 1.3940799 0.28988975 4.8638225 9.615512 -15.273048 -5.5601006 9.439499 -7.1119056 0.50937396 1.6273184 -1.5513387 -6.8668623 3.696185 -3.3563263 3.0001261 4.5934963 9.132325 12.751279 -1.1446555 -8.780781 2.931685 -3.4068096 -7.022703 6.425459 1.2266737 5.462036 9.332471 -3.3523388 5.605934 2.1937983 8.71149 -1.2618393 1.0209371 -2.851898 -0.8251961 12.243653 4.574648 -11.445777 -11.555201 1.601645 -0.071192324 -5.6444306 0.927469 6.7632203 4.60151 -3.2172406 0.47309357 4.733244 8.4362335 3.0705373 11.535345 -2.093805 -1.382941 0.24979362 2.535768 2.7467763 5.4513426 5.419109 1.6155913 -5.7201047 0.48745552 3.2391605 3.1098387 1.4581722 -7.914555 1.6642412 -1.226166 1.3891646 -0.72026473 -2.9872847 0.004748471 4.6565046 -8.423701 1.3962165 -1.7928685 -5.8258815 -1.9782746 7.8069053 -3.6889672 -3.0247006 6.141117 -5.31913 4.587477 -16.14874 2.884903 -5.3107767 1.2771657 -5.5483494 7.9226937 0.53509384 2.7548566 -5.006113 -3.7703643 0.9020837 -1.3134258 9.083601 -0.36617115 -4.994872 -0.40347174 -2.4638548 -2.5533552 2.5503483 -2.1036131 3.306385 3.7170873 0.6071359 -2.4117386 -4.519 6.670897 6.24813 -0.5911932 -1.3975507 3.3102715 0.647735 -3.4357321 6.676552 -6.660283 -5.7874494 -3.401301 1.1328219 -5.4495144 -1.2127775 -3.5708647 3.6674893 1.142952 3.6115775 -5.9316993 6.5686774 -3.5437741 -4.6536613 -3.9617095 0.35931453 2.874269 0.6905095 10.419045 -3.4645762 -2.9727678 5.4845996 -4.7248373 -6.7128706 0.88179266 -2.2976117 -1.6356463 6.9419603 3.7883558 0.48640567 -0.22855097 5.923883 5.9958267 6.901741 1.6056684 4.698192 -1.2542696 1.7305648 -6.713946 4.827634 -0.28472415 4.284026 4.917321	(2E,19R)-19-hydroxyicos-2-enoic acid is an (omega-1)-hydroxy fatty acid that is trans-2-icosenoic acid in which the pro-R hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-icosenoic acid.
129900397	1.147943 4.836084 -3.414085 -2.6051261 -1.0452194 -3.5603552 -7.999076 2.0495098 -2.9785016 3.229632 6.7763233 -5.738033 -1.224559 8.232895 3.7532024 -1.0784506 5.4254036 0.95862484 -6.155512 4.835372 -6.129664 0.102148384 -3.8287663 -4.2956614 0.0020864904 0.037234716 -1.7702806 6.8630576 -3.7622256 -2.5886884 0.008517671 0.3128904 2.315712 4.840087 2.5575824 1.092631 1.0976964 2.280133 -0.9482266 -0.8435687 -3.4725678 0.60302824 3.8825827 -0.8715379 0.0002490282 -0.5455915 7.576916 -5.796562 -2.195397 2.8405046 4.377277 -1.7899442 3.0145802 1.7044768 -1.5254762 2.915447 -3.763437 -0.9467099 -6.5929456 0.018832237 1.8740269 0.25249135 -2.0005827 2.6210477 -3.8445485 0.96974146 -2.4083652 2.999917 -0.11373326 1.492999 -0.07807672 2.5223508 -2.634151 -2.6408734 -1.3430581 -3.1839962 -3.8649397 6.3003716 8.602653 7.91105 0.2671968 -2.562717 0.56659937 4.1693196 -0.4774964 -3.7832131 -0.13413736 -1.6755645 8.438698 -3.6775756 -2.0071247 -3.908179 -3.0803435 2.4120502 -2.7364569 4.8862734 -0.8593529 -0.87997115 -4.7511454 1.1233559 -1.4883753 -7.5498657 -7.1748447 0.3939764 5.398679 0.1966677 -1.6200284 -6.238959 -0.7018684 3.8451033 -4.5199127 -0.5904623 -0.2541316 -1.8806016 7.9127603 -5.525893 3.4289477 0.8836562 2.0976577 6.902858 2.0094304 -0.77975106 -4.881869 -2.6958766 7.3570094 -6.655989 8.85618 1.1393899 0.23317714 3.1533854 3.891784 0.47466353 -8.344911 4.539186 6.997089 2.4129736 3.4149113 -3.222516 2.619968 6.7001505 -3.758837 -2.3024297 1.0497596 3.5088654 6.6410847 -2.2328982 -3.4307408 5.982231 -5.059874 1.7622759 4.0064044 -2.6343405 -7.2152843 -1.6881651 -2.3390806 -1.8585091 3.9536278 0.15871641 1.1111902 -4.839313 -1.9003723 -0.707245 -8.307206 -0.80998254 1.9178579 -5.4054403 8.413936 4.0761304 -2.8250775 -2.8522725 -1.6077366 -1.8307829 5.512067 -1.8283364 1.4485525 -1.7479733 1.385925 4.127194 -3.892051 0.5684994 5.004872 2.3862824 -3.884267 -1.5048807 4.541544 -2.1898012 -4.5401273 3.4549284 -1.3655217 1.5045571 8.899108 1.4316776 1.7062249 -0.99700737 -5.1053333 -1.9157268 1.7081382 -2.789983 -0.10489789 0.14018339 3.4046946 -8.065448 3.8852174 4.723568 0.6402041 4.096488 0.7472732 -0.40674227 2.8062668 7.3710027 -1.5538977 4.846243 0.5784821 3.3500361 5.6915607 1.4833648 -0.033418864 -0.53257924 -4.745285 -1.6028332 4.7424903 -8.239561 -5.3389115 -4.68481 -4.8520336 -3.8569014 4.541643 -3.7156596 1.7561165 -1.7013655 -0.47217566 7.0041676 2.148303 -1.5069687 0.09916024 1.6082078 -1.4670554 2.5770051 0.50184095 -0.040024243 1.3071285 -7.5593505 -5.5217113 0.4958509 -4.6867814 -2.0850194 5.4653983 2.5455623 -5.423706 0.83990896 3.08719 6.791026 6.310431 0.5061804 -4.9503226 1.5037588 4.405339 -6.634518 2.8472 -6.0854177 -3.2685385 -1.0283009 -4.4916463 2.633574 -7.93787 -2.2116191 -2.0595677 0.9325893 3.3919506 6.367884 2.4347076 -2.4115257 0.4571494 8.579674 9.570242 -7.554036 1.9034048 2.2705352 -3.0477533 -3.2274048 -8.922833 -6.690981 -6.912126 5.6461973 4.8026385 -7.3288546 1.782948 -0.5096327 6.153541 -0.30984282 3.6296153 -2.5768073 7.5665855 -3.0833771 -0.45446873 -4.9962068 -0.47855985 -0.19939965 1.6839933 2.6964366	(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+) is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.
91617599	-1.6903629 23.724712 11.057183 -15.881169 1.020164 -46.46528 -5.2088547 7.6943035 11.423409 14.121257 12.829889 -22.353989 -16.503338 7.0383143 6.060959 -11.781245 9.225478 -6.8856936 -64.47753 21.451746 -21.842356 -40.202297 -24.805084 -31.199236 -22.42348 18.86415 8.940137 27.734867 -7.136066 -23.296276 10.135864 -17.251764 2.895344 28.326948 45.877403 12.237154 -18.570911 42.879887 -2.326872 12.017301 -25.210575 -6.3014193 -1.6413777 -1.6478404 -22.81837 -2.760677 -5.872456 20.116371 -6.1549864 51.68867 28.615837 0.7032275 30.221388 13.499015 35.496613 -9.132031 -2.60305 20.864195 -5.8494587 -10.982377 7.42034 -34.3196 6.2643256 36.675972 -2.861248 -0.3883713 12.318016 6.4428363 4.1817636 -17.695225 -0.15813665 6.57227 -28.141731 16.63892 -2.306998 -9.785804 -33.604813 32.572037 2.485515 9.674729 -32.62223 -16.704699 -6.2898517 19.735489 16.161476 -9.181483 24.190329 9.719368 40.380737 -16.227049 3.5307503 8.660047 7.275647 5.379386 -3.7034793 -6.0810246 18.112097 5.975277 5.845323 4.883107 29.564646 4.592625 -36.814686 -4.9827185 5.6428337 15.731382 -3.076752 8.420705 7.7451916 25.762583 -22.606272 17.561407 -7.224835 -8.045939 33.970592 -21.18843 -16.410658 18.333 32.521458 33.196804 35.870647 14.843443 -34.98951 -7.9390798 24.637337 -64.01098 45.584396 37.521984 -22.583466 28.313261 20.030602 0.9673687 -35.43901 41.449482 57.19645 0.4091707 16.144655 -1.3030487 56.346695 25.880106 -25.694183 -0.833671 8.686757 21.128296 60.774033 -44.420944 -23.494295 50.939816 -38.891838 3.945812 19.782675 8.83754 -34.041218 15.497649 -6.1770782 14.242827 46.432976 39.07216 62.572075 -12.481982 -53.705338 4.1126285 -28.068752 -16.336262 24.542946 -2.2035291 66.21519 30.055 -31.315016 11.858525 19.69166 37.181408 15.124164 -5.2192645 -15.089497 -0.046211705 53.941265 38.96585 -28.299984 -27.695602 -19.862967 6.121567 -31.764809 6.535549 16.092995 3.6572702 2.2353394 -12.86493 20.104416 14.303642 18.13615 32.52532 0.58159435 9.7921915 2.9813118 17.453217 9.811572 13.744925 15.221343 7.7057424 -7.801246 -3.8419583 16.640339 34.33333 15.530655 -15.814388 -1.1072321 -1.4990886 0.8978905 15.423616 0.74791694 -8.328106 -4.755734 -24.415985 -8.993392 17.415554 -15.947069 -4.2216735 24.785975 -17.6345 -8.844195 7.512503 -11.044267 28.838142 -42.542953 -13.627532 -27.875614 8.3792925 -5.665969 26.232332 0.86849505 7.3816 -2.8691487 -4.6855073 0.8363105 -0.113196425 37.616882 0.89500105 -37.386383 -14.655921 -6.6620216 -10.327493 2.2193642 -10.9682455 25.71056 9.42574 5.5636644 -17.825212 -15.1902895 9.326987 21.91419 6.9007497 -13.699907 17.036707 14.865018 8.043486 14.606633 -38.571342 -25.042141 -0.1675478 -9.975992 -23.387804 3.8765738 -9.3398075 12.791349 -9.571745 16.497765 -0.4679578 36.17341 -11.650834 -4.359954 -6.2912045 0.979229 6.699387 35.079338 48.023094 -9.670252 -18.32134 24.326153 6.4750695 -12.316338 -4.20516 0.2223263 2.538638 37.50268 -10.542784 -14.579936 -6.555876 37.742657 16.815887 27.455221 -10.161925 49.975647 -7.2898216 12.882279 -46.599834 4.354994 -8.746403 23.34923 18.243603	Alpha-Neu5Ac-(2->3)-[beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-N-stearoylsphingosine 1(II'),2(II) lactone is a sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. It is a sialotetraosylceramide and a lactone. It derives from a ganglioside GM1.
25201044	4.4958982 13.054459 0.25786358 -0.08863984 1.1489446 -17.353537 1.4193649 7.4137497 13.052293 3.3773248 5.1943665 -7.7047496 -6.0682926 15.185114 3.1031456 -2.878423 6.3961983 -2.6560285 -25.186771 11.895569 -9.574892 -15.526627 -11.670936 -4.327988 -11.034766 1.4056052 -0.6186186 10.188849 -1.5309932 -9.362163 -0.1566231 -0.7365871 3.3724542 9.362401 17.130335 2.641537 0.7042439 9.468678 -3.2524235 -2.2364314 -8.673067 5.027716 0.07531069 -5.37839 -6.801726 1.5547553 3.5423987 1.8649119 0.9674338 7.9589252 12.3491 -5.7435837 8.356808 3.6407056 12.556927 -4.150778 -3.7628572 -0.30144638 -8.686318 -2.472509 3.6516685 -3.8772938 2.7732162 7.2677436 -5.007402 0.44589743 2.9755068 5.8220587 3.6122904 -6.2018886 1.9895564 4.9280467 -12.285944 4.058322 0.2531269 -3.3932016 -16.091854 10.233328 4.229814 5.026645 -6.7781496 -9.642476 -0.17955777 3.0969336 -1.187489 -2.3016865 12.010492 3.6233776 8.764641 -6.809589 -3.1119773 0.621305 1.9688078 1.2652872 -6.5971785 1.1598829 10.554107 0.19201902 3.4985783 -2.7775815 6.0101795 0.018934906 -13.703911 -1.3721837 7.699353 0.67858773 1.615607 -4.1030912 1.9498506 9.582829 -10.228208 -0.09705582 1.0474004 -1.0695254 15.100874 -4.4666705 -1.2623158 -0.39151943 10.872654 6.2687125 11.925226 0.35803694 -17.768904 -3.4234886 7.8922663 -19.02658 18.204311 8.674309 -5.365666 11.664587 4.2532234 2.8206062 -15.745998 13.703683 22.193275 3.324481 12.180363 -0.016548544 13.991667 16.190159 -1.1602957 -2.916844 -0.3737165 5.7196603 21.271267 -6.048998 -4.4802513 19.312431 -12.944749 1.1007581 10.682478 4.796715 -18.840546 -1.177159 -1.201581 4.3531985 16.434595 11.378857 13.030694 -7.089382 -12.3352785 1.9441723 -16.828072 -1.8931711 4.466338 -8.1967 23.704182 8.040024 -13.04353 -2.7667372 8.198397 9.592682 8.752429 -4.652448 -2.043217 -2.8567674 14.276423 9.555141 5.4292607 3.671258 -6.513463 2.6799538 -7.210719 -1.3840915 3.083902 -5.165403 1.003299 -3.9402905 1.3567746 -3.0424743 7.8569183 8.0293865 2.251344 1.0266913 -3.974327 5.8140745 1.6229386 -3.2897005 -4.004865 1.7047341 -3.4304922 -5.609042 6.5756006 12.445064 7.4718475 4.690251 -0.5650395 -3.2424414 5.1542373 9.832075 4.138998 -0.20282 -6.5821924 2.653335 -4.6900015 5.4444447 0.902095 4.253436 4.757375 -5.0823 -4.4376483 -7.956861 -3.6596537 4.5435514 -6.403574 -11.469214 -5.998139 -3.2335615 3.2917876 -2.9753656 0.89143425 6.3529105 2.234185 1.4132447 -4.002392 -1.3170943 11.29919 -1.7206007 -6.554236 -5.559041 0.46351442 -5.8885674 -5.273199 -3.0672982 8.733902 -0.2581183 3.3241081 -3.1581151 -1.1566429 -2.8101628 5.2965255 5.307094 -0.4269569 3.2184305 3.1400185 9.327947 0.08044334 -14.379603 -4.9942827 1.2257725 -4.688457 -2.5172076 -1.5912474 0.42432204 1.1619909 -3.8964832 3.5719333 0.7649848 4.4800158 -1.1769227 2.2004337 2.8265853 4.3571095 -3.9652543 14.692796 8.845599 2.3084009 -9.347339 2.8245466 4.2188354 2.4667058 -8.064101 -4.8615804 1.2883762 7.374845 -10.62333 -4.4342475 -6.259893 8.523374 0.7549758 1.7879474 -5.111863 16.486856 -6.0237427 2.1626503 -11.409453 -5.3868303 0.2119814 3.5624218 6.204118	DTDP-alpha-D-fucose(2-) is a dTDP-D-fucose(2-) in which the anomeric centre of the fucose fragment has alpha-configuration. It is a conjugate base of a dTDP-alpha-D-fucose.
70679197	4.5837684 9.433093 3.1999726 -13.699611 6.621175 -12.478151 -3.9446125 11.013791 -8.992862 5.6811943 12.737441 -18.47797 0.69134617 0.2984319 -2.3375132 -8.732404 -6.1791368 6.291353 -21.646782 1.477144 -14.096776 -12.266375 -3.4725673 -22.02588 -8.75806 15.53096 1.0638599 17.303871 -11.017987 -14.256305 1.9597065 -10.6029215 -3.4828432 11.976739 14.881433 12.914851 -9.237692 27.174147 -6.5171747 12.933645 -6.3932714 -15.511642 -3.994738 -5.7190576 -21.245003 0.883887 -0.51901627 4.4983087 -0.630618 10.368187 15.890336 3.922923 12.680857 7.7786613 12.943156 -13.561703 4.9665117 -1.2504847 -2.2877808 -8.947773 -2.2990453 -21.48227 8.510582 23.020485 8.388623 2.7245479 2.0532494 -2.7758813 4.8938136 -4.921871 -1.4251435 1.3183402 -11.804866 10.856259 -4.135019 2.4574058 -7.6499124 9.491265 2.9205852 6.996246 -12.937906 -3.4693105 -0.4365003 11.887976 3.642146 -3.7999685 10.798064 7.6425495 24.811848 -7.7949777 0.13116781 9.202214 10.433179 -3.1069865 -0.7748898 3.4745722 5.22992 1.126062 8.337051 15.115323 11.216454 10.00239 -8.084671 -2.158473 -16.186674 5.2565284 0.31548786 1.3843004 7.4305787 19.3726 -12.845489 4.8365164 -18.023144 -2.4753633 7.445333 1.6768242 -3.2696874 7.30228 10.604816 17.673464 21.942856 7.435224 -17.432587 1.5944725 6.510811 -31.362957 18.426647 24.874943 1.3826128 12.939311 22.133778 -11.419204 -10.220438 9.071304 12.936503 -3.9287753 8.163637 4.4213777 28.627861 -1.6193479 -12.846392 1.8689544 1.2220284 10.521805 23.655748 -28.501062 -5.9703045 21.841612 -16.491592 1.8937031 7.533842 -0.7841089 -18.545668 6.307121 -9.033366 7.123692 9.777613 20.786062 27.905746 -2.325266 -16.53503 6.5271115 -13.5016985 -15.4391985 15.274242 0.3372042 12.338716 16.56456 -8.8680315 13.413882 9.4974575 21.475243 -0.8053102 1.3490953 -5.6705856 -3.5506687 30.543377 12.928061 -22.510307 -27.93806 2.678623 3.5657518 -10.175653 -0.6039672 14.34755 8.521102 -5.3656726 3.2648203 9.184691 17.565594 9.13286 25.693804 -5.401979 -4.5454865 -0.76157594 1.2595211 0.70369875 13.22844 7.2153788 2.0330727 -13.426363 -2.086249 7.146887 7.150849 6.5244093 -10.864423 1.2560432 0.4566205 3.485175 2.975213 -5.2777596 -4.3775945 5.064582 -13.382869 -3.933671 2.4993973 -12.311637 1.9662066 18.133436 -6.3173356 -6.623557 9.057037 -8.802583 6.2172112 -31.677238 -0.39165998 -10.213325 0.87239534 -11.152642 14.647419 1.872453 6.387693 -11.878222 -9.165726 5.8698416 -1.4896829 19.81612 0.31766656 -9.338749 1.3208994 -1.6644691 -3.261135 7.7548532 -7.2805467 11.04585 6.1864676 2.1456063 -4.5743127 -6.048951 12.152711 9.561118 2.6445076 1.3047427 5.8079267 1.0275276 -4.6688466 9.758929 -13.039352 -11.6950035 -6.5948853 6.149261 -10.1952305 -1.8700193 -8.618481 14.544529 0.7505759 2.513081 -10.583214 14.877996 -7.4424515 -8.594967 -6.3825827 3.333548 2.4911199 8.286417 19.788912 -5.87727 -9.560543 11.503248 -7.4956264 -6.863494 -3.4908981 -7.1330013 -1.6049758 18.656986 5.246537 2.8042338 -0.43135244 11.808905 7.935967 18.071241 6.0300837 13.108698 -6.6646047 6.645993 -16.985025 2.3683782 4.4925733 9.070823 11.078297	N-nonadecanoyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
5460387	2.758504 2.853679 -1.0428962 -1.1025189 -2.215402 0.3283401 -2.1238885 0.661889 -1.5059161 1.3529861 2.2467618 -0.956661 -0.12930109 1.6065295 -0.90210885 -0.32037506 2.0633943 0.67098933 -0.011772394 1.7812186 -2.3164103 -0.7744778 -3.1792903 -1.629566 -1.4234998 0.56655115 0.23261255 2.4660673 0.20008981 -1.1809272 0.291663 -0.42578942 0.7680663 2.6762924 3.0669224 0.199072 0.5906329 0.13000503 1.0415089 0.872709 -2.698643 0.4710268 2.6789458 -0.040554687 0.09347178 0.8118271 1.7002149 -1.9549727 -2.6400037 -0.33221164 3.0776744 -0.43004307 0.7094203 1.763373 0.7539929 2.0031238 0.5993314 0.48554796 -2.040167 0.48463395 1.8531026 -1.3509779 -1.4017161 1.4051899 -0.38364992 1.0360725 0.22376098 1.4024329 0.040587246 -0.32993194 0.41560274 1.3511515 -1.1535625 -3.1189246 -0.16265178 -1.0552249 -0.82421046 2.4669056 2.7747567 1.5007843 -1.6013741 -2.8858755 -0.23553275 2.378756 1.6816996 -1.8221073 -0.53896856 -0.31267607 4.1038523 -1.7711848 -0.45153186 -0.955263 -1.8272036 1.3381904 -2.267159 3.0232992 -0.45963836 -1.4623649 -1.767705 -0.06897804 1.4700814 -4.717767 -3.015716 -1.4846773 1.3392916 -0.2792779 -2.1400707 -1.4914558 -1.4944001 1.9492667 -0.71438926 0.042868365 0.17848182 -0.21416864 3.105545 -1.8527831 0.5277844 -0.68864936 2.2891612 2.5025768 0.6099869 -0.79070866 -2.163195 -1.4069253 2.7059104 -1.985918 4.235639 1.241147 0.57292384 2.135399 1.2377082 1.6283542 -5.4045343 2.5659008 4.0751114 1.4098227 2.1822896 -0.38797346 3.0153425 2.5415819 0.36102605 -1.1155659 -0.1655149 2.9950926 -0.03201352 -0.8964935 -2.0006845 3.28618 0.06230811 0.83733904 -1.4391415 0.4430758 -2.325386 -0.8833236 0.33775622 -2.2886846 2.2434342 -0.27499372 0.579617 -1.6738425 -1.7028221 0.064723894 -3.5655208 -0.89922655 -1.3064398 -3.8426569 2.9388435 1.1942502 -0.815935 -0.16329122 -1.690552 -1.387269 2.0245502 -0.50798345 0.10762498 -0.08446932 -1.682062 1.9576275 0.64688194 0.95672566 1.9390185 0.04092989 -1.9672152 0.7676863 1.2296885 -1.5125864 -0.8088318 1.1238657 -1.0070839 0.92547816 3.5381792 1.8518376 2.098106 -1.0401717 -2.808922 0.06516394 1.1965859 -0.81916314 -0.077967435 -0.19911915 1.1324272 -0.86917645 1.0403103 3.0552714 0.17805935 1.9629471 1.7525246 0.081292465 0.4287077 3.4554508 -0.027519628 0.46096098 0.83534205 1.1220826 4.039755 0.030018024 -0.74814636 -3.3243005 -0.82047546 1.6328367 2.7304285 -2.3753328 -2.0587566 -0.7398466 -1.6659474 -1.6984932 1.5692817 -1.8145618 -0.89817077 -0.6140755 -2.3493462 -0.024866372 0.9919086 -0.48160726 1.3617791 1.7462217 0.32544583 0.028308868 1.1604381 -0.8010369 0.06487389 -2.7951083 -3.4431574 0.5314165 -1.937746 -1.4971848 2.916571 2.5925925 -1.1709131 -0.46817365 2.477946 1.2033275 1.9177141 0.4270277 -1.3129202 1.5384995 2.6103673 -2.7577512 1.0866196 -3.022466 -2.2540221 0.42190412 -1.5823207 0.94994426 -3.8224807 -1.2017077 -1.0797497 -0.13164023 2.9973176 1.8447384 0.26296622 1.4863054 1.7787138 3.9257932 2.5453138 -2.9311259 0.2176684 -1.2313383 -2.7955918 -1.91067 -2.7201273 -2.0901995 -1.206259 0.34157944 0.90900326 -2.9273148 -0.6676918 -1.5693487 0.7882986 -0.20129125 2.5251052 -0.26027176 1.7108796 0.18817942 -0.0013951436 -3.015768 0.6406328 -0.64594644 -0.38903 1.8348072	1-piperideine-2-carboxylate is a piperidinecarboxylate that is the conjugate base of 1-piperideine-2-carboxylic acid. It has a role as a human metabolite. It is a conjugate base of a 1-piperideine-2-carboxylic acid.
24856	0.0065321624 -0.3318578 -0.08055374 -0.21017978 -0.25053105 -6.808647 -1.9252536 2.9094143 0.7082757 3.5067475 6.801995 -3.5420053 -3.039916 1.4600154 3.3059077 -5.5763273 -2.587771 -1.2453786 -5.8713865 2.3304446 -6.759124 -2.4476562 -1.6016885 -1.431779 -0.17213657 -1.8880697 0.07456718 0.488625 -5.6984496 -0.7197991 -3.8619936 -2.7544258 -1.0263112 3.8956451 0.29556686 2.0455644 -2.3168743 2.5253434 -1.8252631 -0.4541192 -1.1700121 -1.8328741 1.9536046 3.1045604 -2.0688317 2.031472 5.2227154 -2.9976504 -5.246942 2.0398421 3.4262724 0.90595895 5.154742 4.4464893 -1.3562084 3.8521075 -3.5585973 0.6356505 -3.0644479 -1.9635926 4.090115 0.10614325 -1.3118058 -2.9493387 -3.4289742 0.89996004 2.6973054 1.9929329 0.8489821 -0.0027596354 2.4265003 -3.2010655 -0.8456613 -1.8590984 -3.036877 -4.298006 -3.578312 2.7671628 5.6288195 4.5876026 1.916369 -3.8788166 -4.100093 1.0408138 -0.5236815 -1.4351735 -4.020367 4.511916 2.79732 2.676068 0.22143185 0.2312736 -5.726954 1.4124119 -1.9857607 2.4012494 7.7042046 -2.3625655 -1.6543788 2.9709246 -3.6626954 0.72760713 -4.2279816 2.2022202 -0.19764343 -0.8985887 -1.9563575 -3.1036804 2.618664 -0.029373499 -9.516269 1.0277963 2.676606 -1.9258775 3.6558466 2.5797493 0.6776504 -1.6738762 -1.9138093 6.102291 5.9501767 -1.704631 -4.942118 -5.2013903 1.7777829 -0.42539105 4.18558 -1.750978 1.884762 1.8706474 0.7188393 -2.1098251 0.43017656 1.8964362 -0.2511496 -0.3818319 7.58577 -3.278771 1.7493244 1.6490653 -3.2289133 -0.2984291 0.19605029 -0.66909456 6.4170465 1.6981496 -2.7224345 4.616035 2.2934122 -1.7747393 2.769359 -3.5689058 1.6036662 -4.769703 0.8500024 0.67615867 2.0428648 -2.1420386 -0.20983249 2.4580936 0.08585785 0.71692896 -4.192796 3.4200106 1.7615204 -3.9698923 2.4066849 -0.45620602 -4.2806377 -0.78130543 4.922978 2.1243002 2.9192004 -0.6515427 0.18527007 1.3767016 5.204156 6.374698 1.6377674 -1.2955734 -0.6378415 6.358255 -2.3988624 -0.5586176 -0.4707969 1.5413976 -0.088366345 2.671563 2.6493769 0.9635094 4.082616 5.773109 2.5816345 3.4041011 -4.5340996 -2.8877614 4.9682164 0.47606245 -2.030692 -1.1573101 -3.6235974 -7.396196 6.1837287 6.987332 0.7027985 1.86825 0.14869806 1.6238236 3.2323513 5.71763 -4.9166307 0.5041134 -2.3786266 1.6170373 2.4462104 -2.0192647 0.8980578 -2.5512002 -3.2738948 -0.16965961 -1.8417485 -2.1235387 -3.609781 1.7326941 -0.04430642 -5.7287135 2.6877196 1.1821209 2.3057165 -0.05353117 0.19928159 5.4170227 -0.12950596 3.9174948 0.69952005 -0.5594735 1.7965673 -0.423042 -1.5323249 -1.4132202 2.7607331 -3.0738215 -2.3703537 0.15093748 -0.49643803 1.6078346 5.902025 -0.24363607 -1.5215795 -0.4513235 -0.28052294 3.1769092 2.5652893 0.21446493 -4.29375 -0.6788714 -0.013115767 -2.7481863 2.2506216 -1.6883371 2.794111 -1.659453 2.8331409 2.2999368 -0.63263315 -3.1825833 -0.7322433 3.7773917 1.2669251 4.3463707 2.6549492 -1.35883 2.4268324 8.385051 6.133761 -0.47210377 4.599195 -1.3118241 1.8659441 -2.0020823 -2.728843 -2.7454784 -4.6733217 2.8568428 8.78 -5.5173287 3.9786232 -0.8753951 4.6721206 2.0606344 9.468107 -2.4035673 4.6747236 -2.0984035 -0.37000296 -2.618744 -2.8162434 1.6639932 6.5159807 1.0956173	Potassium aluminium sulfate is a metal sulfate composed of potassium, aluminium and sulfate ions in the ration 1:1:2. It has a role as a flame retardant, a mordant and an astringent. It is a metal sulfate, an aluminium salt and a potassium salt. It contains an aluminium(3+).
121596201	9.185744 21.006485 -0.67772764 -28.205761 2.0576448 -32.434208 -19.271654 11.915952 -19.474682 12.150017 20.498894 -26.018179 -1.2790948 -7.3404737 -3.3148172 -14.950531 3.8721273 1.5119843 -18.149519 13.657593 -22.40327 -6.746694 -22.076002 -21.83925 -7.7894187 8.431097 11.728179 19.365692 -10.983877 -19.160355 1.1331358 -7.283954 -1.4397686 16.118584 12.762785 2.8856983 0.7811465 10.090919 4.8050113 18.887709 -17.749384 -6.2337866 5.5169244 2.7478306 -24.549278 -1.7508503 3.79447 -0.8566259 -12.3350725 14.562086 20.41662 4.53697 2.326536 7.233187 8.873329 -1.6970364 7.3479414 0.3498062 -14.718457 -3.902106 6.215177 -8.691432 12.493087 11.141815 -13.663851 15.280354 5.642019 5.989559 0.09267041 5.350991 1.395 15.772449 -21.476437 -0.04954038 -10.615366 -4.042238 -10.897709 5.2272625 5.5553656 25.337482 -22.913998 -18.098843 -11.270851 22.82065 12.001431 -17.755379 7.781588 6.637668 23.48886 -0.49675906 0.6646186 -2.7561264 -9.750037 13.059474 -8.521448 6.690113 -4.9679976 -5.8199353 -16.564875 4.2274303 6.70074 -1.434539 -22.06623 -11.027938 6.997572 -6.432526 -6.2564073 -10.630824 -4.569171 20.734201 -15.352877 -10.072629 -10.037699 10.184863 21.478807 -16.649227 9.595808 10.539038 12.35507 19.87223 9.701152 -3.8002827 -14.961854 1.0138177 15.293483 -26.959362 30.610413 28.907558 5.3917117 8.28574 29.9006 4.601671 -22.896095 25.205101 19.899086 -3.4798648 -0.8424415 -4.1731234 28.290174 2.838087 -2.121569 -9.893648 14.582227 19.488836 26.387783 -23.974632 -5.6529174 22.61417 -21.348728 3.792449 12.391065 -0.47889543 -12.725039 -0.39230096 -4.0915647 -1.9296546 19.62214 10.595613 19.129932 -11.064319 -28.191225 -3.036722 -18.161478 -19.95909 5.040046 -24.957792 39.439293 11.869984 -15.783267 -3.623755 -14.319864 6.563205 12.08532 1.0065207 3.5780463 -13.274263 21.662102 24.060984 -32.490368 -31.7486 23.020555 1.2261506 -15.094224 7.2622647 17.222462 4.6782517 -8.447724 2.6144254 7.4127436 19.195808 31.038712 16.946398 4.828362 -12.939337 -21.71122 3.5465238 8.157727 6.7477365 7.339652 0.041117504 -5.439633 -18.724155 5.6217012 16.87665 0.4711153 -2.8438957 16.83044 14.110586 11.989149 24.256174 3.472384 4.0802965 0.84687454 -2.952401 11.480454 10.021277 -18.432093 -6.9479313 4.1230197 0.9714807 12.8469 -5.480817 -14.943034 -1.6860747 -23.55014 0.22592571 -4.653475 -4.4174395 -21.057281 14.790788 -8.059642 3.3282127 -17.989353 -4.9323325 11.616921 12.938351 11.340102 0.3961956 3.5606275 2.6979837 10.894206 -3.7500467 -12.238293 -1.7304698 -4.472817 -14.797982 0.50004196 2.3814673 -17.309526 11.7657385 26.025366 13.231365 5.2704268 11.710321 -7.9953623 11.087159 19.739557 -19.821873 6.7332344 -12.046109 -0.7610837 -14.457899 -7.164299 0.9418031 1.037272 -1.597144 0.7260373 13.829696 22.619232 0.48990914 -10.340754 1.9113696 9.078284 16.04715 27.02464 -12.704984 -1.6295505 0.4610601 -14.086173 -5.7724953 -16.244116 -10.555861 -10.250189 4.1345353 19.27366 -7.6034145 3.8922648 -3.198131 11.0948105 -9.219319 27.173279 -4.0862665 19.19415 -8.103275 -4.169508 -24.2242 3.972731 -1.8697047 12.578162 13.72027	Bradykinin(2+) is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of bradykinin; major species at pH 7.3. It is a tautomer of a bradykinin.
53493586	-3.4067338 4.9119782 -0.6840564 -2.658388 0.21570899 -4.2146516 -7.210783 0.099321365 -1.3290994 2.7388532 6.178925 -6.40697 0.4754005 11.371608 4.5666633 -1.8303516 1.7784263 0.35044602 -9.817713 5.601781 -2.679668 -1.6644626 -0.6465726 -4.7431607 -3.1912687 -0.51162034 -2.3592339 6.340802 -0.8411461 -2.541162 2.1962054 0.029392742 2.9287362 3.676914 1.7247007 4.0812817 1.505729 2.2710016 1.2529331 -1.9973956 -0.8780383 2.657771 -1.3709173 -3.9151962 -0.21185914 -5.112971 6.0807986 -4.562444 1.7184892 3.7809236 5.025482 -2.0027642 3.7605755 3.5657187 -0.06672533 0.23967376 -1.8586867 -2.9576445 -5.064959 -1.3839167 -2.148858 -2.094319 -1.2943054 3.688175 -0.76558375 -2.6153307 -0.5344459 0.31081086 -1.3762488 3.3706331 -0.21266972 1.2605529 -2.6680307 0.052746635 -2.013476 0.57677114 -5.372452 7.541822 4.30047 5.878801 0.3742997 -3.2273357 1.8509321 -0.06384147 -0.88964635 0.31146672 0.36225912 -3.0962083 7.71297 -2.5363722 -4.2486634 -5.0827003 1.7688534 -0.85895634 2.336633 1.8068976 0.32633707 1.6039023 -1.5956348 -0.0352069 -1.2438674 -5.3186016 -4.9290786 -3.3087072 1.9800241 1.9003943 1.2777199 -3.984362 1.5945091 2.245423 -2.3692675 -3.0695722 -5.3071246 -3.7729337 6.1864552 -3.2818637 2.566043 1.6526432 1.7043813 3.7056768 4.227568 -0.76255155 -4.9429116 0.24778597 7.311623 -6.709536 7.4197683 3.1614535 -2.0108814 2.1708863 4.1459446 0.9163499 -7.589205 1.8381331 8.203872 3.6009505 -0.5007052 -2.7024498 3.9172637 5.7294292 -4.276242 -0.3430268 -2.7334611 3.5475605 6.882155 -7.009295 -2.4445705 1.1396056 -6.661797 2.608973 7.329098 -2.5235796 -11.724632 2.520476 -1.8890187 0.92212856 4.8209553 1.000143 3.4302363 -7.4101186 -2.9143279 -0.32284006 -4.579584 -1.6137333 6.0981236 -3.2745864 8.811148 3.9401042 -0.9477334 -1.0301021 1.5871363 -1.9862972 5.45047 -1.646901 2.6443472 -3.4604728 3.049158 1.7523601 -3.3155658 -0.3117978 4.3113313 -0.5864344 -2.6222446 -2.3161116 4.8117585 -2.3839686 -4.5775933 3.631093 -0.85046923 0.19129418 5.292621 -1.6002991 -0.8941118 -2.014675 -2.7189236 -1.1950655 -0.07942358 -3.2094269 0.5039336 -1.1308656 3.5097153 -5.07931 2.2078793 3.7454627 0.10100433 2.0191374 -1.1129808 -0.9592989 5.748965 3.215633 -0.890658 6.081645 2.683438 2.416965 3.7994668 2.884727 -1.3049656 4.926021 -0.5170387 -1.7092965 3.0100818 -10.245856 -4.3440933 -0.39403123 -6.381779 -0.93887705 6.866124 -3.1080015 2.0843534 -3.6521707 -0.21534106 7.182906 1.1810485 -4.1215377 -0.30093998 1.2307096 -0.9280858 0.18482283 1.5195969 -0.026822511 -0.17011222 -4.662016 -3.0658824 -0.88484454 1.6943376 -1.1758025 3.852744 0.0071405657 -2.1226447 0.48739833 0.56223387 3.155986 5.3114967 -1.0707728 -2.562355 -0.60132295 1.9229813 -5.108011 0.19434872 -4.6540565 -2.5968318 -3.518928 -5.3113985 4.7394223 -4.254345 -0.22189137 -3.0832 1.4753271 0.033720724 3.9211178 1.0947868 -1.0737878 2.5693614 5.928213 9.530853 -3.3095927 4.589951 2.748246 1.2449722 -0.96644825 -5.3474374 -5.2319794 -4.6229906 5.6158714 4.7513933 -2.8799424 4.1853356 -0.5477007 3.0184386 -2.4313412 1.1255012 1.6281576 5.497081 -3.1429882 2.051662 -3.1624823 -0.25145882 1.3442189 0.41518968 4.3273363	Caerulomycin G is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a hydroxymethyl group and at positions 3 and 4 by methoxy groups respectively. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a monohydroxypyridine and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
51351719	4.99103 77.31795 25.48455 -33.597633 5.030688 -125.58519 -1.2064621 28.750843 34.53439 30.684757 24.859646 -58.218853 -43.778534 21.926178 11.597609 -22.131521 23.493055 -10.801628 -161.96027 68.129684 -62.140724 -97.091255 -58.95112 -75.59053 -59.8249 42.87068 17.218945 68.89655 -17.793344 -51.76083 18.324976 -34.984203 2.4826934 69.06673 113.99801 24.89539 -37.20329 109.659424 -8.345789 25.071589 -73.7341 -4.5275536 -10.683102 -14.128601 -66.19135 -6.339202 -13.748341 44.531143 -17.318304 123.84094 72.26595 1.1413069 66.3516 29.00408 89.23236 -20.973927 -3.763809 46.47102 -24.470383 -27.798477 18.531029 -86.592476 21.189207 100.52134 -7.0343914 0.1475679 27.77389 11.519983 19.51219 -35.637028 -2.884317 23.37831 -75.789825 50.204426 -5.002113 -18.1727 -85.974434 85.500206 2.0612624 30.087793 -76.51592 -46.411465 -17.826199 38.980087 36.08601 -23.030107 66.40459 31.70711 97.95315 -39.366146 4.8835454 13.1026 16.364449 10.170698 -8.1723585 -12.60714 55.349525 2.018979 21.838463 7.2733054 75.59496 17.073002 -90.822945 -17.924185 8.82753 33.28106 -2.1749275 15.390961 19.15697 67.135254 -58.29161 36.905552 -15.887929 -10.880086 82.84199 -43.923985 -35.657654 38.95421 79.48427 66.12562 84.68952 34.01444 -104.22469 -21.704468 46.04253 -145.25845 108.23321 94.33616 -56.48932 64.59849 49.05185 -0.23034015 -85.41254 99.006874 144.17627 3.9433675 45.35201 -1.4514917 134.56216 63.380672 -61.634064 0.4950995 13.152905 45.33605 153.40396 -107.204155 -50.83639 123.861015 -87.68041 20.226562 57.648796 26.254519 -84.2744 25.128836 -19.159817 53.118305 125.31233 101.77733 149.79526 -29.768276 -123.41171 9.293601 -73.507996 -30.802174 51.79431 -16.045517 171.5155 61.28359 -74.29104 27.628283 57.145767 90.774345 39.673393 -14.140938 -29.342745 5.2982697 131.42155 86.95209 -61.17761 -57.751778 -44.788433 6.957347 -74.96327 12.799069 45.877808 6.7660537 8.936379 -30.11922 46.081806 30.828308 48.185272 87.09524 8.265268 24.172104 3.7163801 43.46847 28.931412 32.15844 22.437208 12.132857 -30.352362 -10.232613 52.44792 82.67282 45.518486 -28.889013 -3.5123582 -0.71456057 5.608763 55.185875 7.3386526 -16.769537 -21.213757 -47.647156 -22.133831 36.467037 -42.77971 -3.9751933 70.03655 -40.05597 -27.86166 14.923276 -22.069435 75.58317 -101.56227 -43.707497 -69.08776 28.317179 -10.744232 50.518635 8.6658945 29.695137 -10.301195 -16.747934 2.4131596 2.297852 104.95121 0.28073433 -89.22967 -36.804714 -15.154114 -17.302816 8.971696 -20.527521 72.14239 13.902767 3.9723709 -47.42919 -28.09156 13.294845 49.010098 15.390308 -34.365784 36.489616 34.93233 31.608398 26.10258 -105.18838 -52.709885 10.673976 -30.47462 -53.210472 17.331453 -21.480217 43.74931 -23.84469 39.747314 -7.25723 74.20984 -31.968683 -10.406438 -2.953418 5.173033 -0.50863343 90.50115 116.156685 -29.639078 -64.523155 56.210743 12.927623 -9.869296 -21.251637 -7.083531 -2.0465922 81.64193 -30.834684 -23.206575 -27.185053 76.85266 22.408327 55.66632 -34.539494 117.57401 -20.751436 27.896463 -112.598564 -1.4020411 -23.259983 60.6888 49.87422	Lipid A-core is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A-core(10-).
25244914	0.31102926 1.7243124 1.2854489 -4.8819146 -2.325137 -5.533871 0.15838666 2.4933484 -1.1228325 1.6353192 2.5824368 -2.9934933 -0.132937 -2.5572474 -1.8704363 -3.92432 -1.0321163 -0.81292653 -2.6431253 1.1786805 -4.6026125 -4.729226 -3.2877696 -4.602079 -1.4129822 1.8918147 3.307589 2.5867944 -1.4236584 -4.9681478 -1.6709304 -4.576415 0.710564 3.4050589 2.409694 2.3516269 -0.45227966 3.7437143 0.63635653 6.596684 -1.6341258 -1.0781455 0.46128783 -0.37466478 -4.3905687 1.1589416 -0.57603085 1.5294195 -2.2705352 3.0743563 4.9178104 0.44269043 2.3862495 4.1782827 4.395434 -0.502182 2.4803572 -0.3566235 -0.9338168 -0.21466643 0.96495116 -1.8751234 1.8775256 1.7808926 -2.4036355 2.6486952 2.9327917 0.063394815 1.9949745 -0.8057781 1.9018723 2.7342958 -4.9858937 -0.6679327 -4.0281606 -1.0157214 -3.4342191 -0.8921102 -0.14056438 1.8144066 -4.4015307 -4.510121 -2.0312757 1.7820066 2.7429006 -2.054437 -0.3610315 3.8936849 1.1919582 0.9562736 -0.888777 2.2161372 -0.49812528 2.5559003 -1.8543379 0.8526118 1.9991888 -0.9627534 -1.5939039 0.14381939 2.4071991 0.12650743 -3.2034574 -3.088214 -2.9241593 -0.83706033 -1.7805399 -1.6421878 0.60570914 3.6097236 -3.1403124 -0.8293062 -3.692702 0.85904473 1.8778028 -1.3970007 2.058718 1.3995459 2.3068504 3.39603 3.8446004 -0.838741 -2.064316 -1.5253279 1.1873958 -4.142706 5.328024 6.094645 -0.39739722 1.5399964 4.7734885 -0.0068968236 -4.42796 3.498926 3.1774025 0.18105595 0.24450737 -0.93939966 9.035725 0.14154929 -0.8433169 -1.116374 0.52886754 5.1200366 5.457331 -6.4351363 -0.2653145 3.296469 -1.9945283 0.36982346 0.08485982 0.5258213 -4.5191145 0.13793965 0.4013964 -0.44813588 4.840489 2.0841682 4.9176235 -0.63671243 -7.4558363 1.5749437 -1.7164377 -4.4152093 1.5257089 -4.836673 4.169127 3.041413 -4.603026 2.2892303 0.6194656 3.469616 0.9080225 1.341532 0.08159353 -2.222506 6.25121 5.714254 -3.0435276 -6.8526616 3.9781463 -0.32567826 -3.1754653 2.8198714 1.8452991 0.5223194 -2.9228678 1.9179175 1.7964865 3.7872698 4.5506506 5.554703 0.7223951 -1.1575528 -3.0979476 0.82352877 2.1455202 2.5324876 0.8856751 -1.2754363 -4.7721906 -1.1323646 1.6476856 4.5233164 -0.99546385 -2.0156455 3.0202024 2.0023785 2.128138 2.781141 -1.0674593 -0.65047884 0.04680892 -1.9009635 2.538938 0.48565668 -4.747948 -2.105891 2.437421 1.2722244 0.3724855 2.6483858 -3.9531388 2.5544705 -6.038926 -0.0044417605 -0.036498286 1.8210056 -4.1369367 2.2359416 -0.56641567 1.2111009 -4.4788656 -2.224852 2.4257421 0.87173134 3.8242826 -1.2150102 -1.3007716 0.8266381 3.2495325 0.6904094 -1.0679493 -1.9234549 2.1936417 -2.3154078 0.35623252 1.3405308 -2.5428026 1.0992248 4.660811 1.7293195 -0.68684065 2.5573184 -1.4980462 -0.18445188 4.5396953 -2.5360909 0.60715973 -1.9419836 1.9229842 -3.8183646 0.4090423 -0.562434 0.2205705 1.7281389 0.32502547 0.99820554 4.3787384 -2.916917 -1.9729805 0.72351825 4.7240386 5.1040773 3.2797484 0.6056056 1.0500561 -0.2894259 -1.6488363 -0.6907886 -3.7775216 0.81130004 -0.71183556 -0.94880843 4.18686 -0.5773914 0.74865055 -0.29446834 2.6397831 -0.1626796 8.340904 0.5284272 3.6039524 -2.309319 -0.96599656 -4.69523 -0.16291058 -0.004828818 4.8522377 1.7368987	N-acetyl-L-2-aminoadipate(2-) is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has a role as a metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid.
639288	0.26387367 5.458761 -1.5530925 -2.0237472 -2.5029073 -6.837796 -10.864441 -0.4229318 -2.0119457 2.515639 9.831731 -9.228142 -1.5109408 18.447351 5.6219773 0.99365723 9.591853 1.428037 -10.568091 8.939616 -4.167185 0.13159218 -1.2631795 -7.0831957 -1.4336067 -0.87749106 -2.1653697 13.659352 -3.0540528 -0.29270977 2.2754498 -0.99024576 5.154262 5.929565 2.0064368 1.7317253 0.66992396 3.2925043 -0.28355953 -3.965938 -1.7459087 4.547844 1.0255075 -6.1784883 5.0594473 -5.696142 8.404878 -7.5225964 2.8659866 3.2814434 5.634392 -4.934017 3.2853131 3.5887613 -2.85105 1.723988 -4.638359 -3.741049 -6.395986 -2.3701158 -2.0366948 -1.0693284 -6.6432023 6.44919 -0.12946212 -3.7634373 -0.8119665 1.4420636 0.14525217 2.8989122 0.031840295 0.7448722 0.27712846 0.096484035 -0.31597787 -3.4797542 -6.3434715 14.446285 9.997024 9.8631525 -1.2002387 -6.2246547 -1.5525789 2.8863885 2.4829488 -3.8690927 -1.8852044 -6.009028 14.336788 -5.4664836 -1.9209967 -6.5569396 -0.6361743 -0.007698387 1.1430411 5.25739 -1.6087959 -0.017219856 -4.017316 0.04627259 -1.4810917 -9.967 -8.803517 -2.8645635 4.510147 3.6688 0.27666524 -9.928749 0.23757699 3.6626832 -3.5929 -2.9027567 -3.2879596 -0.36385924 12.3482895 -6.349852 1.43261 0.86839926 4.9853745 6.211816 4.1379056 -0.2397096 -4.967916 0.94301444 10.932581 -10.967573 8.494988 6.5867867 -4.1491146 4.301941 4.760715 1.4610568 -12.431452 2.818025 12.207101 5.1442084 -0.11241327 -1.7160442 1.2303227 9.017107 -5.610261 -1.7286024 -2.0440269 4.385383 7.3880086 -5.3464627 -3.486653 2.7855234 -4.7721496 4.576855 6.851393 -2.1839716 -13.5321665 2.4045033 -2.047084 2.9028652 5.8125963 0.5485718 2.795744 -8.224256 -6.91994 -0.9405899 -6.0941815 -4.237783 4.840516 -6.852123 10.083262 6.48076 -3.9758556 -4.2260404 -1.5933758 0.6840596 6.418265 -2.7800357 3.1542277 -1.5687606 1.0226235 4.677466 -5.423007 2.3409724 6.940249 0.48040694 -6.002613 -2.7772653 5.8073463 -4.653507 -5.2881055 3.0054746 -0.9354983 3.823331 5.9777517 -2.4220753 2.8417003 -2.4061177 -6.1119723 0.76777065 3.1846335 -4.512079 -0.9436756 0.120405614 7.5465217 -5.3426266 3.5027204 2.1193092 3.0680628 4.8944883 -0.91213685 -1.0394242 4.6289244 5.452547 -2.0672908 4.7372947 -0.6303523 0.034712866 6.3237925 1.9951736 0.53152317 1.6394812 -2.9319737 -0.6887194 7.1209755 -10.524626 -4.9968076 -5.4382963 -5.818589 -3.544216 6.551948 -4.2612295 -0.02147362 -3.5411413 2.1393921 7.577773 3.5726352 -2.8464777 -1.1119487 2.6208794 -2.2327816 1.8610214 1.0179874 -1.8707014 0.6609069 -7.9366837 -4.3499737 -0.61807585 -2.8375602 -1.1620387 4.6160765 2.3222198 -4.07225 0.19362812 2.0547168 4.9434657 9.404537 -0.7356902 -4.8693614 0.7972427 2.8995821 -6.4530535 2.3574018 -7.78783 -3.2831802 -3.3190794 -7.509928 5.613172 -9.806174 -0.9214438 -4.987837 -0.21679364 1.4488394 6.5943184 2.940484 -5.3774266 0.3060227 10.974795 12.849771 -6.630089 2.70636 4.0034204 -0.83371025 -4.48823 -13.034623 -8.495991 -10.123305 6.629679 4.786679 -6.5768604 4.2114897 -1.1160047 6.135636 -0.7933823 0.78910697 1.6583499 11.135019 -4.8982315 2.8971617 -4.9675026 -0.21933207 -2.9960558 0.68469524 7.4887223	(-)-antofine is an organic heteropentacyclic compound that is (13aR)-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It is an alkaloid produced by relatives of the milkweed family and exhibits antiviral, anti-inflammatory, antiadipogenic and antitumorigenic activities. It has a role as an antineoplastic agent, a plant metabolite, a phytotoxin, an antimicrobial agent, an anti-inflammatory agent, an antiviral agent and an angiogenesis inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, an alkaloid and an alkaloid antibiotic.
3081904	8.555218 9.76067 -3.0235376 -7.508231 -5.979505 -13.276897 -8.867507 2.3175232 1.6189294 12.2281685 17.090807 -13.120603 -0.8194948 19.63408 9.043105 -0.92698044 21.881401 -1.8326843 -18.038572 10.734667 -5.532451 -20.530058 -10.07197 -3.9851172 -8.514935 1.1024079 -1.4849013 23.341677 -3.2878194 -13.616572 2.2636201 0.051351607 -0.40338326 10.892446 13.017267 3.2912242 0.4505623 9.471217 -4.8926253 0.9187377 -11.591238 12.842324 22.514364 -9.916037 -4.216097 -4.9946566 6.6392813 -1.676421 -6.2504644 9.90187 15.294689 -8.633825 7.410156 3.6188717 2.8179846 12.251513 -7.113335 6.8049555 -5.157621 1.3717641 10.808027 -10.473603 -6.1626725 19.54684 -9.867576 -1.9561093 3.7684069 3.6388032 2.114553 -1.586362 -7.537439 2.1088238 -12.133925 0.37057355 4.3050137 -7.970631 -7.60874 19.156656 10.085838 14.439468 -3.690808 -7.5771737 -0.73670995 10.600545 2.2641706 -9.572663 2.6165373 -8.865177 19.569056 -4.703418 5.1342645 -7.2354865 -7.069886 7.4353523 0.7229215 7.793275 2.1222425 3.6646113 -16.570301 -6.962808 -0.8206606 -18.758327 -12.72894 -1.0172058 9.981018 9.282914 -10.141586 -22.133718 -3.9134946 13.406477 -12.548698 4.9771624 0.40585908 -2.385817 16.883127 -10.06418 5.7454815 -0.9614508 8.439264 15.561152 3.6741793 4.549975 -8.425374 -6.3052554 21.030687 -20.108763 15.9694395 9.737513 -3.4718308 12.300476 4.7725773 4.1137505 -21.00069 5.537079 17.152393 11.05445 0.11732757 -0.81359196 16.456955 15.589232 -8.933004 0.20312396 0.8215639 8.016629 11.9507475 -17.021261 -11.622341 8.547634 -9.721847 1.4991484 -0.15468788 -5.406505 -17.920027 5.0728693 6.8610935 0.5257096 10.238946 7.303865 12.387696 -12.359799 -8.990677 1.317944 -8.407499 -5.0971575 -11.319462 -1.0273854 24.015873 8.11178 -16.011059 -10.463667 5.101764 9.365931 5.996582 3.2958415 -1.9694732 -6.0016203 2.9727426 10.554598 -8.309837 3.2612357 0.56796104 3.9836771 -18.26455 -1.3608198 8.7789545 0.297881 -16.372055 3.753776 1.1339715 2.9171019 18.36797 3.76671 6.05605 -9.873673 1.0766423 -1.3454 16.309525 -2.5791593 1.3536286 2.5540605 1.034179 -5.37472 8.261118 15.457958 5.430013 6.911706 12.059492 -0.49365112 12.26054 12.394145 -0.25667647 3.4241083 -7.5234027 -9.706613 9.008922 4.0500093 -2.36869 -2.8919046 4.5126762 1.6079476 9.975893 -12.15524 -15.79534 -2.3166656 -7.136846 -11.44932 0.48654798 5.1942606 4.9295344 8.346134 3.362693 11.423802 4.991793 -9.053986 -0.3257923 6.0658665 3.3783185 -0.055359557 -4.777015 -16.933062 -5.7568564 -0.18326935 -9.622429 4.768132 -10.603619 -8.55765 1.2010821 8.822129 -9.979478 -4.818131 4.5536003 8.292264 -2.822791 -1.8015242 -3.2571871 12.833358 8.130006 -8.990234 4.940503 -5.8618903 -13.497944 -0.7077316 -13.144185 0.77203375 -11.679901 -9.280565 1.6124458 0.8684255 8.899454 -2.321051 3.1855583 -3.2762468 -2.7624798 23.47425 16.247719 -5.4924474 -1.6522661 6.2254353 -3.391939 -7.0801525 -20.431355 -11.675271 -3.0463035 7.2054443 0.9694732 -10.394737 -8.755902 -1.5746603 15.758889 3.870033 11.170705 -2.237043 23.92278 4.7092376 -5.911806 -21.468704 4.5023427 -6.942291 5.3973274 14.29076	2alpha-hydroxymaprounic acid 2,3-bis-p-hydroxybenzoate is a pentacyclic triterpenoid that is the diester obtained by the condensation of the hydroxy groups of 2alpha-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester and a pentacyclic triterpenoid. It derives from a 4-hydroxybenzoic acid and a maprounic acid.
16124774	-2.1804 8.218204 -4.289838 -5.930377 3.7137551 -7.937595 -9.631068 4.9355397 -5.416768 1.8008268 6.1570077 -6.5752654 3.1456523 8.064878 5.382491 -3.7361429 4.3864336 0.2799062 -11.33976 5.473368 -5.919899 -2.1086898 -0.78208923 -7.3505807 1.5799559 -2.1502266 -0.70895576 7.0365086 -3.3638937 -7.2658463 -1.7218348 0.2674942 4.383368 4.75078 0.6748496 7.6423903 2.4090896 3.4454112 1.4803805 0.18358533 -2.5226598 4.212937 2.4675965 -5.9210267 -2.7590814 -3.2731242 10.304586 -4.215567 -1.1680189 4.747659 8.82831 0.3736971 3.8380146 4.448332 -3.092949 -2.5510347 -1.5499734 -6.1059303 -7.076368 -1.4179618 -0.117707916 2.3240259 0.05358867 0.0038808882 -4.4552374 5.2949715 -1.9740863 2.1129324 -3.4777968 4.3141227 1.7466311 4.227992 -4.5152593 -0.5213812 -3.7012372 0.5946399 -6.591919 6.0183663 8.890058 11.130253 1.6706004 -4.063059 1.5046909 3.05105 -3.0679245 -1.4519043 1.6681272 -3.2771494 8.238125 -4.0103364 -4.191997 -7.8448443 -1.9996089 3.0518215 2.0159607 2.19606 0.6628406 -1.2225448 -9.169601 1.1651012 -3.9910014 -5.65085 -7.2768717 -2.717 5.7377005 0.050222576 1.0122933 -7.8864436 1.8583835 2.9758735 -5.899011 -6.0593786 -5.1644573 -3.5819566 9.103267 -6.4170847 6.5513644 2.9519653 1.9216003 8.562158 2.2806501 -3.116407 -7.267566 -1.5189533 12.559823 -7.4963975 8.620935 6.0239677 -0.8081349 2.7861927 7.60837 1.5864803 -10.138373 4.4259386 9.261729 3.7382252 -4.978477 -7.947443 2.864759 9.431218 -0.79437697 -3.617621 -0.64986336 5.3734493 12.571241 -7.8100743 -3.1115553 3.4742174 -10.254362 2.0604362 12.587863 -5.941444 -16.025282 2.5954185 -2.364223 -2.9945185 4.5497937 -0.1473003 0.37081772 -11.665632 -0.99170995 -1.8176692 -8.18719 -3.93246 7.893156 -5.7969027 12.69271 6.060213 -3.3114321 -5.3016567 -2.8252048 -3.021996 8.845411 -2.6044025 5.90489 -5.3530903 5.030398 0.28339913 -5.6913056 0.8011967 11.292548 -1.8788402 -3.9623878 -0.93069595 6.5776167 0.8097085 -9.539066 4.0231924 -2.913735 0.14126578 11.971912 -4.1843705 -1.1447895 -3.8310552 -8.276363 -3.5981462 3.149818 -1.9561859 -0.6741551 -2.8606539 2.4251385 -14.11539 2.6956377 3.1331859 0.15891717 3.4187882 1.235235 -3.3902757 9.922271 4.567113 -2.7969978 13.091459 2.2869365 5.2312455 7.738251 3.1194913 -3.2634933 6.2830677 -2.2880812 -3.807408 3.1616402 -12.702717 -10.54515 -4.3194804 -9.194306 1.3189399 10.376138 -6.2774477 2.8476446 -4.935142 -0.03774593 12.590504 1.9480553 -4.4425907 -4.186847 0.90728736 -2.0062377 0.27781317 3.083572 -0.98949695 2.441666 -7.6502376 -5.3944454 -0.39057618 -1.8074199 -4.915249 6.024538 -0.76967645 -4.947428 4.374743 2.6769335 7.9207916 6.9482055 -1.9314888 -6.3309617 1.282784 6.2901125 -6.204487 2.121032 -9.511912 -1.7455318 -2.9034336 -7.747689 5.990632 -9.698216 -0.55930585 -1.8395715 3.3490758 0.38508472 5.284074 3.176039 -0.40741134 2.704137 10.019812 13.159113 -8.695587 5.5264425 6.6684 1.3092067 -0.042464495 -9.820891 -10.734106 -5.161656 10.266843 3.9546747 -5.098638 4.9112344 -1.1934296 6.2707944 -3.5978875 3.0660477 0.35776952 8.85207 -4.439795 1.7115517 -6.414784 2.0039372 2.596163 -0.67628443 4.297269	1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-o-tolylurea is a member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of indazoles, a ring assembly, an aromatic amine and a member of phenylureas.
984	1.5877569 2.3535485 0.7799146 -4.307367 1.4703288 -2.5352025 -1.8222121 4.738437 -5.074462 3.5210876 4.6048126 -6.1676836 1.4888942 -1.7228639 -1.3276105 -3.1924167 -0.5787033 4.700476 -6.753341 -1.2889575 -3.5778902 -2.251145 0.3285733 -9.316208 -1.8372886 5.7713914 0.22493622 6.690376 -4.146009 -3.7132633 0.6996547 -3.6206422 -0.63392717 4.2990036 5.699495 5.104 -3.6763515 10.281012 -1.8078697 5.302766 -1.1806319 -7.911953 -0.2970195 -1.3212926 -7.075855 0.7634671 -1.3458786 1.7684963 -0.41974106 4.4161286 4.9787087 2.6368854 4.761454 3.6776848 2.7444026 -5.546068 0.3385173 -1.7569325 0.6312958 -2.0562305 -1.6112764 -7.5482903 0.39393836 9.426435 4.860251 0.81504804 -1.1332151 -0.84646183 2.8832319 -2.8284616 -0.09910989 -2.1545498 -2.9063866 4.676747 -1.1839894 0.7227893 0.022573555 4.2522697 1.0349343 0.8635408 -5.246682 -1.2568228 1.0146956 5.419483 0.9802615 -0.1672792 2.3903937 1.2202462 8.093718 -4.6013656 2.181821 6.042701 4.7944903 -1.3894683 0.416672 -1.3902646 0.7716697 -0.40023705 4.6814303 5.303475 3.8149972 3.750051 -3.5548284 -0.09816117 -6.697947 4.4710946 1.7642746 1.4406407 3.2903883 6.185921 -4.0089464 4.411733 -6.474554 -1.5876511 0.38606066 -0.653454 -0.8026588 3.2129345 4.4754996 7.375804 8.700346 3.4061198 -4.290754 -0.71782005 2.6671767 -11.193655 4.908172 7.197795 0.89035094 4.1647897 8.748685 -5.652374 -2.8649578 2.7996895 4.1947618 -2.2509658 4.244619 2.0218666 9.353394 -0.05348891 -5.0815635 1.184406 0.29730147 3.718205 7.2739162 -10.217702 -3.9577835 7.976259 -6.3332562 0.6003058 2.2226093 -0.38158047 -5.220956 1.9090977 -3.8942177 2.5311291 3.9504611 6.752475 10.588573 -0.38768667 -7.0440063 2.802461 -4.0664706 -5.384457 6.0573153 1.3233885 2.8685946 7.4595933 -3.3111136 4.9493384 3.0449727 6.842953 -1.5562171 0.7129924 -2.0916777 -0.5845272 9.433455 2.8544338 -9.12549 -9.641154 0.8371376 1.1924762 -3.054603 0.81866485 5.4276476 3.0545003 -1.7397776 0.1303387 3.9819093 6.059183 1.2684977 9.412155 -2.1922033 -0.24663989 -0.4851436 1.607738 0.6229189 5.110039 4.339147 1.7417122 -5.3183784 -1.0172486 2.6488907 2.0853186 1.2534515 -5.42835 0.5572505 0.48575222 0.1779503 0.15221971 -3.7409928 -0.06607252 4.8609505 -7.743314 0.3235129 -2.3268898 -4.4436026 -1.5008689 5.89574 -3.3996007 -3.1514065 4.9075403 -3.9395986 3.4861267 -12.770735 2.3187826 -3.875461 -0.7176596 -5.212665 5.4517584 -0.62239516 0.8452703 -3.7639892 -2.8396335 0.4306085 0.3600462 7.838336 -0.60466784 -2.8683035 0.6601137 -1.7715175 -2.5667412 3.0050082 -1.7818099 1.7793404 3.3103921 1.9068221 -1.5023758 -3.2836437 6.399475 4.1602273 -1.2481695 -0.5765381 2.2787683 1.391259 -2.8665493 4.5251064 -5.705095 -5.1537867 -2.9856281 0.99928313 -4.016063 -1.2635326 -4.034749 3.5795925 0.18409595 1.2080035 -5.451482 6.1034255 -1.2951444 -4.3476954 -3.7886596 0.35914892 1.5877753 -0.68395126 7.816648 -2.6274757 -2.560784 6.1676116 -3.7741718 -4.9830475 -1.0081753 -3.124621 -1.8278922 6.469725 3.1009018 1.3765267 -0.73898774 5.0034366 5.4488087 5.336435 1.8500543 3.8496902 0.28467688 2.2807715 -4.1894484 4.3366528 -0.27185667 2.82307 3.5023165	Hexadecanal is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
11140	-0.26911974 4.086009 0.41491282 -1.6977171 0.6775737 -5.2945895 -4.4453135 1.2644087 -1.4541523 1.6048356 5.7144003 -4.0337315 0.66514874 3.896308 2.1492915 -0.6944231 -0.8024585 0.0029666126 -4.4569 3.3137093 -3.1324694 -2.302018 0.31649315 -3.4053712 -2.0073633 -0.8392581 -1.1999183 3.3679419 -1.4442792 -2.0304985 -1.0677453 -1.2104965 1.5194699 1.3391672 -0.29749432 3.0736609 0.102510534 2.4453752 0.5240781 0.5509373 -1.7047653 0.5533352 -0.0384928 -1.4741366 0.44756487 -1.3366728 4.416431 -2.8945386 -1.1085715 0.5377492 4.8623066 -1.3343501 1.8202399 2.1099305 -0.105253145 -0.738567 -0.5252598 -2.0261877 -4.087446 0.18548797 -0.04715082 0.016736217 -1.0018766 0.3928557 0.95482755 0.7268897 1.2725986 0.5990398 0.017804101 1.2882088 0.52684724 -0.685876 0.38618082 1.8821676 -1.5234236 -2.5156672 -2.465075 3.6269903 4.4618344 1.6818843 0.34346247 -3.9652734 -0.9949028 -0.5194499 0.7099352 -2.398054 -0.88605356 -0.92408526 4.0165806 0.70446545 -0.86459166 -2.359777 0.3687062 0.9805121 0.4023537 0.95977855 1.9441218 -1.4938974 -2.0924096 -0.056733772 -1.6202786 -0.8667908 -2.0949624 -1.462276 -0.65060335 0.7504748 0.39820737 -4.967777 2.4839897 0.86669177 -3.572693 -2.3422494 -2.090909 -0.28389823 2.06056 -1.4038613 -1.0533875 -0.18828541 0.3949138 1.9759953 2.3322103 -0.5581004 -2.676497 -3.266052 4.80371 -3.2232819 2.9953208 2.9772453 -1.0724427 0.21749416 0.15713131 -1.9677488 -3.5746808 1.2882138 1.3843243 2.7219296 0.0525489 -3.9895005 1.7285435 1.8032165 0.43579432 -0.10845652 -1.2128717 1.9524546 6.2174606 -2.8409853 0.0054801814 2.889071 -1.4653281 0.9988722 4.2277713 -2.4476137 -4.9317613 -0.55572295 0.40623945 1.4597889 2.2287292 -0.08963611 0.56392777 -2.1310675 -2.4579587 0.052875496 -2.6451924 -0.18769819 3.2349954 -1.9224879 5.073312 3.4430163 -3.6054642 -3.131136 2.1544454 0.6473172 3.0265026 -2.467795 3.5978327 -1.9876931 4.9189014 1.5985556 -3.2223709 0.73523813 2.621386 0.52200305 -3.7845614 -1.7027198 1.1425979 0.5540892 -4.4637294 2.0573258 -0.5539566 -0.09685649 2.8151135 0.19308573 -0.2629188 -1.9061164 -5.0607886 -1.0256476 1.9509888 -1.1109828 -0.84320766 -0.43380797 -1.3400229 -4.0496807 2.1271312 1.9395607 0.5717364 -0.19520658 0.2153602 -0.7842744 2.7506769 3.1314018 -2.1508236 3.3406608 -0.3021062 1.5627929 1.979625 -0.8338288 -0.9220114 1.25965 -0.39237213 -1.4042697 1.9932091 -3.7585244 -3.2076702 -1.9441493 -2.248944 -0.70227724 6.634375 -2.8071232 0.86132574 -3.2680552 0.6869283 5.751913 1.3771147 -0.8363511 -0.14103463 0.4021031 -3.216483 1.0008308 1.2603978 -0.008659352 1.1747129 -2.669569 -1.7965713 0.3031233 0.27329996 -1.1851786 3.4212577 -0.10732634 -2.819017 1.9716392 -0.9896979 4.094696 4.5438848 -2.0626178 -3.678669 -1.5315332 1.8506632 -3.2236578 0.58507705 -4.1015716 0.14579444 -1.9958446 -1.5437059 2.1481404 -2.991722 -1.2350961 -1.6467543 1.6051494 0.8705917 2.766116 1.5086272 -0.68005836 2.7986226 4.827194 6.519661 -2.454623 4.0139894 1.9071076 2.0946517 -0.449383 -4.939382 -3.8167233 -4.017694 3.0988383 3.1540334 -1.4977927 2.5981288 -0.85624456 1.7454523 -0.34623098 3.064457 2.1547532 3.3400977 -2.5416331 3.5940278 -0.7302356 -0.48330444 -0.5634637 1.2492627 2.7819788	3-nitroanisole is a member of the class of 3-nitroanisoles that is anisole in which one of the hydrogens meta to the methoxy group is replaced by a nitro group.
439427	0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.5688666 2.4459028 4.674295 9.255879 0.649202 -1.152284 5.1011333 0.75217986 -0.8207494 -6.5293274 2.6817868 -1.7671492 -0.65136313 -3.8015516 1.108996 1.2458279 1.8376845 -0.95240754 7.881184 4.878669 -1.3213869 4.730124 1.3076736 8.279274 -0.47981822 -2.2782836 3.424578 -3.1109304 -2.3163033 2.9138618 -4.450902 2.1580768 5.12221 -2.7432966 0.373842 1.3301102 2.093914 0.4027886 -3.1401763 0.8143544 3.2182257 -5.776185 3.1925259 1.5478832 -1.7372448 -7.9781733 5.864573 -0.64248884 0.9801642 -2.6239138 -4.2564955 -2.5346944 0.5724884 0.23410645 -0.539918 6.495501 1.3979105 4.1730914 -2.0619082 -1.1548004 -1.0201777 0.9458264 0.6852564 -1.2179008 -1.3269506 6.85055 0.50462836 1.4872571 -1.7433488 5.284239 1.3634526 -7.752325 -0.78969204 3.7232804 0.56206506 0.91237044 1.4721591 2.4965122 2.8449442 -4.4732957 1.5926387 1.735568 -0.9076597 7.254557 -4.266277 -2.082971 0.9651449 5.299434 3.6197436 5.3962116 1.0791019 -9.1791935 -1.3530624 2.4267895 -8.460651 8.129828 5.108768 -5.62046 5.2066817 0.795137 2.977639 -6.1168647 7.391432 12.35574 1.3730589 5.3919764 -1.2045414 8.147568 6.7643156 -2.264238 0.4834075 1.5326232 2.3973496 11.42322 -3.8948524 -4.0631037 8.847694 -7.013585 2.0030313 6.487517 1.6554879 -7.273048 0.9589234 -0.71927893 4.2554717 9.881483 5.853266 9.610014 -3.173616 -7.94151 1.2292722 -6.1667566 -0.4288532 2.4941418 -2.506143 14.862263 2.907821 -5.389377 -0.9700133 4.7580194 6.399101 5.2299423 -1.6831033 -1.6875368 0.59913343 7.5768857 5.0759726 0.7684159 1.1426759 -5.199592 0.4925983 -5.193949 -0.65340275 2.1553998 -1.4008865 3.3716831 -4.8211446 0.912837 -1.738974 3.823916 3.9067507 2.2442462 1.6445416 0.09986094 5.027246 1.8373882 0.27028048 -1.5239267 -0.009713784 -1.6279811 -1.5650973 4.3784676 5.7699037 3.5345824 0.9249504 -1.0866299 0.34783998 1.5532987 5.5176563 2.2849772 -0.29217717 -4.0319705 -0.95058167 -2.495 3.6843238 -1.478083 2.1013389 4.8830113 -3.2120454 -2.7842212 -2.3231807 -0.2704558 5.31058 -1.766916 -6.2341723 -4.90764 0.8543897 2.0090437 0.30707702 0.8496034 2.1327794 0.600335 2.4935548 -2.6463144 -0.43755135 6.2584963 -1.1675632 -5.496307 -3.1676428 -2.2006805 -1.0527619 -1.4308224 -0.3240217 5.617332 0.6106516 -0.61613834 -3.7737308 0.028980136 -1.5876343 1.8690119 1.7039354 -2.9351208 2.813404 3.179783 5.145931 -0.8183949 -8.303907 -3.6634698 2.3151236 -3.94697 -2.4574738 1.0418516 0.24421903 1.7757206 -2.1694787 4.566552 0.49943787 3.0848963 -1.0890447 0.48211554 1.853771 1.6229519 -2.7964542 7.8716364 8.349963 -0.84796417 -6.026287 2.6453378 2.8295999 2.4948137 -3.249238 -1.192183 -0.5776258 4.1025853 -5.8517036 -1.4684172 -2.9750733 5.1730204 1.0775435 1.5721195 -4.425498 7.6211944 -1.1322099 1.5462381 -6.045852 -2.1690738 -0.42953452 4.3667855 3.2198749	Beta-D-glucose 6-phosphate is a D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has a role as an epitope and a mouse metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a beta-D-glucose 6-phosphate(2-).
9932254	7.972388 3.5436902 -0.88540804 -2.5185924 -6.1030827 -1.0378486 -6.0397334 -2.0155256 4.1819334 10.921841 13.439978 -10.427623 -4.437641 16.458004 5.6700892 0.36265558 18.345144 -3.803404 -9.459367 4.8246903 -3.6992102 -16.150866 -9.99675 3.377197 -10.860682 4.8393803 -1.6819531 18.872238 -0.60077876 -11.081028 3.5709336 3.5699604 -3.9289088 7.283463 13.790712 -0.95460606 -1.810342 6.5370665 -8.070522 -0.5189486 -8.349835 6.2807646 21.434582 -5.1250634 -3.3281295 -1.1769909 1.2945981 -1.7701284 -2.3968625 4.0097857 6.7669625 -9.795791 5.865779 -0.29716203 1.5963337 14.055416 0.008739449 12.0187435 -1.726058 -0.7433044 11.852712 -10.051036 -4.492371 18.827957 -6.1902986 -7.338778 3.1188104 5.2806787 1.4631503 -5.542368 -9.742461 -0.91889936 -10.845752 -2.9700065 8.112138 -4.941237 2.7547874 13.220789 5.0895886 5.960996 -3.2528143 -1.3378856 -1.4561522 10.893135 3.0313413 -6.0959496 3.9072325 -8.528559 13.591822 -3.584021 6.540495 -2.0239782 -5.9525533 2.8455594 0.13885716 8.546479 -1.3146237 6.5341444 -9.082019 -4.776337 0.6493764 -15.345493 -6.0889955 3.3703485 6.834567 8.906329 -9.358289 -13.5548 -5.05389 11.658603 -11.11254 8.756773 3.9354212 -2.2797627 9.279099 -6.901413 0.2728411 -4.3840327 7.0253897 12.096952 4.397626 6.453889 -3.410487 -2.2259703 13.2189 -14.576216 10.884394 1.8023317 -4.029836 10.718087 0.2960479 1.6451344 -12.257925 1.3764528 10.140001 6.9783278 4.1980023 3.5688019 12.196013 9.916136 -9.025467 -0.16558537 2.1577425 5.388179 0.46089655 -9.345484 -9.938392 5.211313 -4.5776405 -1.2311335 -8.692425 -3.9589167 -8.5644655 4.0464864 8.313127 -2.5912163 4.0951247 6.0740056 10.434172 -5.7322564 -3.7660043 3.3780444 -7.536124 -3.7938077 -17.257854 2.3143072 10.427772 2.6918106 -7.9656754 -6.017478 3.6112914 8.172696 -1.5216951 1.4866384 -3.9925685 -3.9576423 -4.519807 9.103207 -2.1719482 3.0622072 -7.337999 6.132143 -9.45739 -1.187253 7.933135 0.18152386 -9.73346 3.8846207 2.3936453 1.8845267 10.175552 5.7388916 5.0924726 -9.733211 7.8432713 0.6091622 9.334982 -3.246174 2.4248152 4.306998 4.6457233 4.59038 6.742481 11.747111 4.502779 6.332291 9.495684 -1.3420056 3.8635726 7.2602534 1.1305298 -1.278434 -10.534008 -10.06042 4.2661076 1.115848 1.393596 -2.8147466 1.2248621 4.4344397 8.704215 -7.164821 -7.034767 -2.5311663 1.8571357 -13.788577 -3.2472265 2.9534016 3.0332298 10.02556 -2.4515414 1.0288427 5.403293 -6.846478 3.2442312 4.838358 4.6603017 -0.926852 -3.353848 -15.616863 -7.1538343 1.8552759 -7.8513966 3.2911327 -10.235235 -2.933065 -1.4317142 10.660776 -5.2998066 -8.20946 0.6642691 2.4833846 -3.7030833 0.5336236 0.44683874 12.914827 6.606202 -4.741855 4.265605 -1.1876279 -11.725127 3.8396735 -9.090327 -0.045709617 -5.4399834 -7.7322483 3.9654207 -1.4218254 6.840759 -4.900807 2.1236532 -1.9484893 -5.013145 15.191809 8.243936 -2.4726722 -3.6358402 4.3210983 -4.0415525 -8.844802 -15.228717 -3.9941087 -0.39691123 0.75012994 -1.6998019 -7.0473695 -16.188223 1.7293769 12.8598385 6.211012 7.882298 -1.9171517 17.848158 7.0960183 -7.685915 -16.82914 1.0034286 -4.080454 2.8265717 8.966274	Glutinol is a pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position. It is a pentacyclic triterpenoid and a secondary alcohol.
657272	1.8118603 4.8183885 1.7351303 -1.9665513 4.079614 -4.8751125 -0.090634756 2.2355392 -0.16623381 2.1935124 5.522289 -3.8710485 -0.80593216 4.551967 0.984708 -2.4651759 -1.5338223 0.05770556 -9.798062 3.155592 -3.6116672 -6.120342 -3.0905564 -2.6103425 -5.3620043 2.8987443 -0.6954657 5.333295 -2.1550307 -5.3405995 -0.4365907 -3.0304842 -2.1304018 2.4754946 5.544056 4.361193 -0.74045503 8.437495 -0.93214464 0.9306632 -3.0228763 -1.1336781 -2.8889966 -2.5895371 -5.6879826 2.252544 3.458672 -0.5152784 0.24769616 0.63918215 5.5067906 -1.2965243 4.6351476 -0.82112473 5.2557845 -3.523474 0.89314955 0.53933865 -3.108667 -4.5831537 1.3827903 -5.0704827 4.5946693 4.6398826 0.2690079 1.2655917 2.3747041 -2.087528 2.2532475 -1.9513148 -0.37440294 2.8449085 -3.6110673 2.689479 0.15010254 2.3057392 -5.762853 2.7425961 1.146654 3.6249158 -2.2129548 -0.9010503 -0.48582697 0.96748316 -0.21749286 -1.1370668 5.4429765 3.5287297 7.153696 -0.12766126 -2.7126026 0.5185732 2.8637824 -1.8136867 -2.6684146 2.9782176 4.1652994 0.25161976 2.4206562 2.391511 3.9622142 2.3308141 -1.5291739 -1.216932 -4.8255773 -0.5638868 -0.5266708 -1.9669516 3.2848186 5.993231 -5.335021 -1.8438362 -5.59738 -1.0181799 6.1414495 4.2272625 -2.1548283 1.1664993 2.128065 2.474501 6.3388567 0.4113667 -6.9186125 0.953834 1.5905395 -11.278908 7.74471 8.135759 -0.8835207 5.538148 3.6632352 -1.8478023 -4.276231 2.8333538 4.919079 1.7333596 2.8377774 0.4540143 9.174878 1.6639445 -3.3376486 0.842499 0.2125544 2.502535 9.168046 -6.597742 1.0905159 8.0939245 -5.1638894 1.1256194 3.9014437 0.7200922 -8.636607 0.38943893 -2.0261812 3.7342308 2.8028655 6.8653464 8.27883 -1.4208988 -3.2864008 3.47482 -4.7995257 -3.34563 5.555995 -2.2519665 4.690252 3.9096467 -2.9841812 4.035774 5.6587915 7.6825805 2.4323256 -0.0780621 -1.2350836 -0.515091 11.304138 3.5654266 -1.6450765 -5.1550016 -0.42352736 1.3512582 -4.199559 -4.3486905 3.3148794 1.0092769 -2.2092073 1.7962736 0.8438606 1.774813 5.2410793 7.835669 -0.44674742 -1.2743104 -0.27679202 0.46119073 0.6695125 2.076726 -0.64653313 0.47163904 -3.4830163 -1.6093003 2.146072 2.0926282 4.43326 0.70902306 -0.7361587 -1.2194295 2.4195433 3.1702921 -0.9151771 -1.1439558 -1.6013589 -1.410758 -3.8113198 2.217885 -1.0402874 3.557232 6.7337885 -1.7653162 -1.463621 1.5507553 -1.1877282 1.3204266 -5.9806156 -4.075972 -3.3152606 0.55460507 1.0055641 1.2730325 2.9621105 3.9956238 -1.3497959 -3.0373638 2.7850401 -1.1070036 5.082725 -0.8651254 -4.6206965 -1.4309118 0.5221729 0.4460594 2.2540443 -3.7919273 5.6242814 0.7280196 -1.7033792 0.24283636 0.64950436 1.988465 0.73030293 4.30983 2.4967237 0.53665197 0.3036362 -0.5174685 1.3871593 -4.1139684 -2.0995388 -1.5448517 2.4019432 -2.6408207 0.48077336 -3.347265 6.400865 -0.26845264 1.7638556 -2.0738335 3.2720675 -2.437774 -1.2777427 1.5206318 2.5013907 -1.2400048 6.373086 6.02195 -0.29357582 -5.162614 1.7713457 -1.0494468 1.6917554 -2.5535011 -3.271359 0.2645985 4.586239 -1.5972568 2.252283 -0.7521916 2.057334 -0.57630235 4.7096376 1.4620768 4.300002 -4.1616893 3.7551363 -5.4780383 -5.1229386 4.386531 3.2002177 3.781132	Choline alfoscerate is a member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has a role as a parasympatholytic, a neuroprotective agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of sn-glycerol 3-phosphates and a member of phosphocholines.
151012	-1.0546672 2.9036164 -1.572114 -3.4754837 1.0858983 -5.868328 -1.9039159 3.473925 -3.125859 1.5415868 2.9269142 -3.801567 1.3734243 0.8591744 2.050446 -1.85894 1.8002014 0.61660767 -5.4551673 3.325906 -3.1338038 -3.6066368 -0.49450862 -6.172568 0.8656644 0.2671591 1.551999 3.8139405 -2.2004516 -3.834652 -1.0689113 -1.8725598 2.0391703 3.4147258 -0.38848388 4.0282006 1.7224512 3.0856562 0.3936254 3.0461376 -2.9109764 1.797017 0.6926292 -1.7835425 -2.8340693 -0.9653734 3.5769465 -1.1151234 -1.283712 3.6389792 4.290747 1.5972472 1.7375367 3.1378655 0.32631055 -0.7637124 -1.0491459 -2.3818405 -1.5551265 -0.61358666 -0.2695554 -1.3880956 1.3671975 0.9648123 -1.8362235 1.2642529 0.9308899 -0.10162158 -0.6184768 1.8732991 1.7577496 1.951002 -1.9314499 1.7881241 -1.8972278 -1.8755591 -3.6012723 1.667099 2.823474 3.490364 -0.5882614 -4.150443 -0.7540271 1.0327476 0.5542044 -2.4139867 -0.53757155 0.12475148 3.5695546 -0.7144405 -0.71498317 -2.4006402 -0.22090839 2.6567268 0.7104766 -0.05670318 0.94416547 -1.8301315 -4.1594577 -0.49161905 -0.12500587 -1.4157009 -4.2998676 -2.5946176 2.0408642 0.10854963 -1.7845474 -2.388377 0.36048797 1.5165614 -2.3091896 -2.3409095 -2.7862072 -0.7602674 3.1448786 -2.7453406 2.946545 1.5857263 -0.49976608 3.9354987 0.85574335 -0.83720124 -2.5119526 -1.4306666 3.727009 -3.225909 3.1507547 4.6336856 -0.73500687 1.6605407 3.678155 1.218154 -4.504965 1.5400724 3.7463984 1.3395867 -1.7377007 -2.200945 4.6957 2.3717484 -0.8137479 -1.3504472 0.19491886 3.30752 5.948328 -5.5586934 -1.1646459 2.0513139 -4.1839643 1.1906217 5.015125 -2.717453 -5.502721 1.5580158 -0.9168656 0.30316198 4.060616 1.0405072 1.807942 -3.8869262 -3.7113981 -0.83609056 -1.3983785 -2.3142219 3.053678 -3.2479947 7.3021216 2.618816 -3.6123571 -2.222501 -0.67944014 -0.1625771 4.1250176 0.5098996 1.3974788 -1.5382317 4.2321005 2.097967 -4.208761 -1.3060697 5.2744455 -1.5113356 -4.5105367 0.87489676 2.8787425 1.3640457 -3.87053 0.6383681 -0.4224014 1.9697053 5.2020555 -0.21068187 0.3302133 -1.116233 -4.1423936 -0.30252668 4.080866 1.0641919 0.34735575 -1.4761235 -2.264873 -5.1218915 0.86147726 3.2226658 -0.85244995 -0.47824532 1.9210113 0.5022438 4.009082 2.6538544 0.103093565 3.4314349 0.99665946 -1.3341018 3.7894979 0.81825316 -3.712018 -0.059437275 1.0978876 -1.5081441 0.914499 -1.1273373 -4.959136 0.38918418 -4.276549 1.0810702 2.3359478 1.2628119 -1.7000891 -0.6101173 0.6397443 3.986826 -1.8026235 -1.9304962 -0.9163205 1.1908075 -0.44342363 0.53912246 -0.21904677 -0.7401089 1.366156 -0.8565212 -2.2737741 0.6305103 0.060351327 -3.294098 1.6516006 0.031063031 -3.2004611 1.7277793 4.052247 3.4783206 0.3740588 0.69901824 -3.3542764 -0.27434075 3.4789243 -2.2192483 0.15660483 -3.5077271 0.107412055 -3.8046854 -2.4668722 0.98493695 -3.4527578 -0.44214675 0.29881904 1.2736299 1.6444427 0.5189228 -0.10024014 0.14375252 2.085869 5.364144 5.14003 -2.5953145 -0.04305695 2.0446727 -0.8635242 0.5287095 -4.7787876 -2.5952976 -0.5532484 2.713115 2.6698816 -2.0224786 2.2451358 -0.13894553 3.4218554 -1.2678082 4.0496526 -0.95373625 4.2795305 -1.3942955 -0.13195851 -4.441406 2.0144563 -0.7417192 3.1832576 3.388173	P-hydroxyhippuric acid is an N-acylglycine that is the 4-hydroxy derivative of hippuric acid. It has a role as a human blood serum metabolite. It derives from a N-benzoylglycine. It is a conjugate acid of a p-hydroxyhippurate.
11097730	-0.45476636 3.5526214 -2.0668864 -3.6241436 0.14581797 -4.431497 -5.1249704 0.6314366 -1.3771017 -0.30856004 4.956757 -3.444573 0.47048292 1.5394692 1.1966709 0.2724465 3.8635077 -0.51812756 -8.02828 4.853367 -4.09382 -4.8579755 -0.9714713 -3.6806827 -0.62917155 -0.24834964 0.23060642 5.254884 -0.80720985 -4.570277 -0.8994556 -2.4038851 3.851101 5.4307904 1.0147837 4.718122 1.6849474 3.1603665 1.117857 1.1555619 -4.68319 1.0997455 4.537137 -3.89329 -1.7784646 -1.6265552 4.0443807 -3.9973156 -3.4142454 3.1698685 4.915429 0.4403789 3.8281355 2.8248808 1.018422 4.1277566 -1.8782187 1.389638 -3.0481138 -0.47500205 2.3803868 -0.22296153 0.33161214 4.5422673 -3.1861742 2.1535678 2.0414252 1.9246728 -0.29119465 1.743275 1.687672 3.463755 -2.2563503 -1.2666897 -1.6048324 -1.1295671 -0.1948834 3.6309032 5.456599 6.1938887 -0.7427581 -3.866041 -1.103103 1.6663911 1.1895452 -3.0593534 -1.5763675 0.4505515 6.459283 0.13256632 -0.1583932 -3.1254203 -2.0331159 4.6412954 0.47694767 3.2313805 -1.4037008 0.05222466 -6.8685684 0.093860134 1.7464005 -3.0045705 -5.153688 -2.2134142 1.2744334 0.9804634 -2.5993621 -3.421321 -0.9685306 3.8838189 -2.8573787 -2.8265605 -1.2184408 -1.5081983 3.3890126 -3.0676198 2.4128985 2.5716133 -0.89512044 3.8466053 1.2033393 -3.062545 -3.2631266 -2.4097042 5.0423265 -3.0587761 5.1989093 2.9888277 -0.6529947 1.8160686 1.9289318 -0.06458059 -8.352017 4.991235 6.1226974 2.85268 -0.97301024 -1.8522884 5.993282 3.2673948 -0.32763296 -1.0372483 0.7012586 1.2038385 4.257698 -8.383062 -4.4870296 3.7598965 -3.606327 0.19724832 2.267136 -1.5731095 -4.2310023 1.0440035 2.7421284 -0.6641695 5.566125 -0.08124658 0.16887909 -3.3368478 -2.3464246 -1.5651051 -5.117325 -1.1601909 -0.19180512 -4.181677 9.940712 3.38735 -4.502772 -2.4765773 -1.455308 0.19408129 5.253544 -1.908125 2.3182783 -3.2431688 3.4264238 0.4137813 -4.452941 -0.08641019 2.6874146 0.44192466 -4.6125164 1.018734 4.517614 2.0858705 -5.482134 2.640061 -1.5018592 -0.15831307 8.1386595 0.69240224 1.6104033 -2.7906344 -2.5691447 -1.3284534 5.0547276 -2.0123723 0.24991213 -1.8860375 0.4878959 -4.3051667 3.097356 3.277385 -0.011376455 1.1491632 0.89974505 -0.32000878 3.4559324 2.2287526 -2.276521 4.1899247 0.97153974 -0.34620133 5.7277803 0.12886451 -3.7180817 -1.8728511 -0.61690277 1.7366117 4.276634 -3.9177618 -6.54603 -0.70686376 -3.0377002 -0.49407223 2.7167742 -2.9115574 1.3677101 -0.058134038 1.3004758 5.2410803 1.4251776 -1.8624144 -0.8507736 2.6204517 0.6733048 0.7983377 -2.7926772 -0.48714906 0.3401947 -3.0780594 -2.7548249 2.3020897 -2.9410517 -2.8953252 3.4656622 1.9569393 -4.9793987 -0.659028 2.6037076 3.403196 2.4814188 -1.0779928 -4.0370407 -0.07251528 4.162604 -1.1389052 2.379966 -4.122659 -1.7053121 -1.0018929 -2.4460983 2.578747 -5.074024 -2.2468767 -0.13646147 1.0133716 2.1814635 0.38500315 1.6669918 -1.3518561 0.8699376 7.4266353 7.1921434 -4.430313 -0.39946088 4.154518 -2.2932172 0.21282823 -7.7637258 -3.9271173 -1.5304527 3.2681744 1.2034996 -0.6305353 0.70373803 -0.83818704 2.9766133 -1.7549802 3.7060459 -0.25326294 4.27982 -2.8195677 1.7707299 -3.6108267 1.0750504 1.1426448 1.5980992 2.7545989	Cyclanilide is a monocarboxylic acid that is cyclopropanecarboxylic acid that is substituted by a 3,5-dichlorophenylcarbamoyl group at position 1. It is a plant growth regulator which is used as a cotton harvest aid. It has a role as a plant growth regulator and a fungicide. It is a dichlorobenzene, a member of cyclopropanes, an anilide and a monocarboxylic acid.
16134627	-16.683985 25.708408 -14.28997 -4.145743 5.1182117 -45.74441 -12.622773 7.173602 0.63741654 5.725997 12.958498 -35.740395 -7.584694 27.32253 16.79391 1.0601844 14.006603 1.6901196 -61.31657 24.35588 -27.947382 -36.39824 -9.875465 -36.094734 -6.9234967 19.524744 -0.76371104 34.773224 -7.216212 -20.840376 0.6514498 -14.165589 25.491173 38.2503 23.372576 19.451895 -11.0345545 17.989176 -3.1489449 -0.6807839 -17.505438 3.3141623 -4.441043 -20.70564 -8.864111 -15.3612175 20.891535 -0.26592365 4.4127703 40.86725 23.465607 -7.0137177 29.742092 18.065838 17.595318 3.4751348 -21.705784 -1.9722929 -16.119707 -8.922054 -6.4957275 -6.669842 -1.3904979 21.806637 -10.676023 -4.3856 16.237078 22.473532 -8.256317 -0.6945034 8.180185 16.32364 -17.796968 -0.7496053 -1.5638323 -26.009901 -41.631535 44.198837 37.912487 30.420443 -0.9614294 -28.196785 -1.6598439 16.054129 9.186556 -9.050578 10.793003 -4.8611345 47.524837 -19.966751 -4.491844 -18.694916 -2.4035604 9.821734 -6.4298906 11.558591 10.3154745 6.33036 -15.327671 -3.0523334 10.765338 -26.394485 -45.971615 -5.85397 36.456364 9.252496 -4.4182315 -13.389267 7.9601426 23.938936 -27.492998 -10.140298 -17.36687 -11.791483 42.67395 -25.366022 8.234409 5.2223377 19.329683 39.03881 28.368244 -1.25394 -38.641613 -12.919879 43.503517 -55.345535 51.331238 30.079336 -19.906132 28.259304 23.31152 -7.715893 -45.55418 27.469961 63.07907 23.280422 9.067705 -15.288404 36.44918 36.986965 -16.799978 -11.685283 3.0467615 27.761677 58.95395 -34.444637 -17.578192 29.660091 -43.423016 3.7861283 35.569252 -10.048607 -66.4335 10.670196 -10.452061 2.0626664 53.49973 9.192105 20.91125 -38.116302 -30.409748 5.954817 -35.87433 -15.84053 30.649496 -15.769402 70.24093 34.670452 -29.439281 -22.332985 -4.1449103 21.460205 34.5907 -14.167572 4.3432226 -16.411703 30.651222 27.089645 -26.022488 7.058923 2.939507 -1.8957148 -41.777348 -18.239588 24.034098 -13.363301 -18.439642 7.5189447 11.457907 4.6168556 33.94913 13.204465 6.287389 6.7464495 -24.76273 3.7472253 20.113045 -2.6828222 -2.5737298 -2.192387 6.6371055 -40.62297 21.551086 31.227705 7.8030143 -1.5644157 -4.7412367 -10.400346 13.423804 12.595946 -0.401689 23.027548 6.909894 -14.754695 21.089367 15.54423 -7.9290986 7.767157 -1.6490645 -16.317028 16.934141 -38.91783 -25.983986 1.6736153 -39.373028 -21.959183 8.739327 -16.084232 3.3952298 -6.6249905 12.870264 34.109215 12.21986 -7.2478786 -10.180557 0.25708362 10.955042 2.8545897 -9.735054 -9.510648 -0.6701757 -29.354982 -18.892946 4.82234 5.3350797 -11.305367 17.571749 -7.286435 -14.588125 4.407665 27.96349 30.40619 -2.1552052 15.998874 -13.2699795 9.631733 25.963034 -37.194664 -7.692738 -20.398808 -8.3857 -26.96085 -22.943869 8.427019 -28.823387 -4.350498 6.748886 6.7363944 21.501064 14.70633 8.034524 -17.453554 2.1068544 40.513912 47.45195 -3.556836 11.627857 13.685989 8.452694 -7.482596 -48.764183 -29.607195 -16.595284 27.656492 36.782024 -26.46261 -1.2542905 -2.488684 46.22071 7.458421 9.690284 -9.996797 47.564045 -12.83439 14.901639 -35.463158 20.32685 -9.391861 14.391764 19.440468	Dalbavancin is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a carbohydrate acid derivative, a monosaccharide derivative, a glycopeptide and a semisynthetic derivative.
169241	0.14419317 4.8771176 -1.6652024 -5.577387 -0.5042448 -6.246608 -3.8853025 4.661658 -2.1808028 1.6394598 2.784434 -6.836302 -0.035067886 1.1995302 0.40515524 -2.4783502 0.5232353 1.6360908 -7.7635484 2.207726 -4.789182 -2.8896472 -0.38034394 -9.395904 -1.0903488 0.1893338 0.06923011 7.1658216 -3.8753333 -5.25854 0.21109986 -3.57472 -0.07795237 4.791422 3.975995 5.473957 -0.37806243 6.854655 -2.0916052 4.3326216 -2.8933225 -0.5820776 0.67730254 -4.0902524 -6.7748384 -1.814026 1.6446022 1.08855 -1.2890656 5.1966386 7.3863354 0.942613 2.5967493 4.3077254 1.2420896 -4.294824 -0.23757324 -3.6298935 -1.5397425 -1.5257907 -1.5478371 -5.4912643 0.78753537 7.0947733 -0.04495801 3.23643 1.1108254 0.95621026 0.83974516 1.2362065 -0.095196754 2.735398 -5.101182 2.0467198 -2.8044841 -0.7082462 -5.0750527 5.3125443 3.9565594 5.9460125 -2.7499433 -2.2752264 0.41533285 3.7289648 0.27775818 -2.6180224 0.3476531 1.1117237 9.496113 -3.0131886 -0.574024 -0.3683859 1.6756887 1.595354 0.0274268 0.39350516 1.3882296 -1.0528917 -2.4016302 2.780368 0.47490388 0.31325275 -4.1630297 -2.033857 -1.3651878 1.4647336 -0.74656963 -2.5958488 1.0997891 4.688923 -2.2053797 -1.1578912 -6.537117 -0.7933841 2.908519 -1.5452371 2.0343337 3.7440944 2.4167783 7.2152343 4.5024323 1.0654173 -5.2690187 -0.7848782 3.516439 -8.696396 6.8421636 7.3291354 0.86311007 1.8837054 9.112837 -2.6394014 -6.7101316 4.317924 4.7354355 1.1657157 -0.40583092 -0.71007997 7.8497953 3.1934724 -4.0404477 -0.24450499 -2.5208106 3.1770005 9.132396 -11.306803 -3.358138 5.320143 -5.8788195 1.6263444 4.480707 -3.1240158 -8.094494 3.151745 -1.5600028 0.688548 4.5078983 3.6852367 6.703268 -4.146483 -5.3980207 -0.31919193 -4.0289245 -4.0455337 4.38 -2.2729144 8.565981 5.8358507 -5.743982 0.826949 1.8175476 4.098582 2.8668413 0.59775513 0.33760828 -2.9595995 8.203876 4.7566094 -8.833003 -7.494876 5.254588 -0.6656387 -5.3405824 0.50299376 4.4331512 2.6583924 -4.9853225 2.7919617 0.8428086 5.0252767 4.525673 4.7675033 -0.89256835 -2.071963 -3.2255101 -2.1851985 2.830077 3.8255475 1.6294947 0.4872747 -4.9757633 -3.6390772 1.0132535 5.4095483 -0.08742179 -2.6767073 3.1117623 -0.84878296 3.830473 3.274081 -2.3332126 1.0815766 1.5412424 -3.4893913 3.0863166 0.6457703 -5.3173966 -0.086927004 4.8153067 -2.401101 -0.7313934 0.10766277 -6.794279 1.1006371 -12.16281 1.0985421 -0.015360296 1.3463477 -2.7029748 1.9499462 2.0202572 6.6376185 -3.5799394 -3.1852093 0.3369786 0.6905131 3.8075938 -0.11030616 -1.8226702 0.10655448 -1.231284 -1.4016471 0.36091912 0.21018668 0.8930952 -1.8129692 2.742348 -0.071585275 -4.5757184 3.109691 5.024716 2.0263839 1.188476 -0.3796642 -2.4595757 -1.2183431 3.9744787 -5.0814576 -0.5483891 -3.5144846 -0.0051689297 -3.298886 -3.5062332 -1.049576 -0.05200717 -0.7180496 -0.17981465 -1.4017841 2.7658706 -0.22266245 0.051591694 -3.0898921 2.1236525 6.2800674 5.9642735 1.3976173 0.04732184 0.22005232 1.1016495 -2.2443492 -6.3600144 -3.0333369 -3.041496 1.9888532 5.2600965 -0.047399938 2.6094384 -1.3437729 4.065804 1.542749 5.9092712 1.6675307 5.7415776 -3.0993977 1.578521 -6.5743833 2.674473 -0.638592 1.9544654 5.835118	Monoisodecyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isodecanol. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite and a rat metabolite.
135416993	-4.457903 8.356023 -10.3117285 -2.1981933 2.4109585 -18.993132 -15.157209 3.769829 -7.319551 10.829536 15.365707 -18.878035 -0.49982285 11.4890585 12.273062 -2.017544 4.0953074 -2.7657788 -25.172173 8.655269 -12.519029 -5.665429 3.0816288 -8.8238535 0.8443209 -5.2470484 -2.7940168 10.553997 -10.409702 -10.9480505 -8.1090555 0.54181236 3.7018924 8.1447525 -3.639878 10.89271 -2.1213963 6.4474506 2.4884815 0.78058314 -6.0819225 2.338635 -1.9125185 -0.7082579 -3.9612072 -1.6828221 17.681192 -11.183614 -7.5506835 9.873131 10.913793 3.829164 7.623906 7.3930235 0.0018930733 2.3296647 -14.160127 -3.1632004 -11.018336 -2.8439164 7.2718973 -1.8911505 0.2381895 -2.392902 -6.455225 4.8821726 3.7391372 6.792175 -3.4908152 7.263051 7.175092 -3.5300014 -4.2197204 3.1531224 -5.707375 -8.684198 -10.628296 11.111369 20.71884 17.646545 5.085441 -13.755364 -5.2070494 6.33522 -3.900929 -4.200301 -2.6121445 0.8477169 13.369471 -0.903544 0.047416065 -10.217215 -7.8435636 3.4626567 2.5962048 4.780847 10.323534 -8.490127 -9.911869 4.218792 -9.995357 -2.3302402 -13.903335 -1.080275 9.25718 -2.2896302 0.3825379 -8.982565 6.701751 0.48254135 -20.34344 0.3081028 -5.3922853 -4.9234405 11.506949 -4.3457727 4.4649396 1.5067365 -1.8041279 15.689576 7.5243096 -5.3964863 -11.650867 -13.418888 17.19903 -3.8130543 10.181481 10.493848 -0.79838383 6.515105 5.8977604 -3.1574783 -8.732296 5.9825134 4.849589 -0.31371313 -0.6816133 -18.48554 3.497962 9.320687 -7.7626843 -4.7487187 -0.17917763 3.831391 24.200304 -4.4826083 -7.7442274 8.176944 -11.399736 -1.0826199 19.408907 -13.717676 -12.903274 -3.6359625 -2.5083387 2.450515 8.944237 -0.16755885 0.38594872 -6.2597265 -1.5418811 -1.202226 -11.712408 1.8536739 13.560707 -6.621974 18.728613 5.8448844 -7.6580224 -12.767024 4.8755865 0.5734652 13.834299 -4.212314 7.136567 0.48493567 17.181911 4.0145445 -11.2153015 -1.1278485 9.336218 4.125224 -9.764402 -6.847517 6.572136 5.3106456 -11.90988 6.201822 0.43839788 -0.93893415 17.11076 2.3156917 4.2167706 -0.06949599 -16.156803 -4.2463193 8.041894 -0.80794096 -3.4448957 -7.69005 -3.4419878 -25.965239 8.669119 7.3912168 4.9121575 4.848705 1.6081128 -3.8573866 15.546851 9.775942 -10.349418 18.386847 1.8731407 8.332402 8.823682 2.9060626 -0.43956265 6.2964168 -5.5609493 -8.4466 -1.6514635 -18.833399 -9.743366 -4.4220924 -9.562332 -2.3905845 17.946232 -7.216197 7.315025 -7.822012 4.5718503 20.542542 2.2675555 1.1460066 -5.3914156 3.6032214 -6.302934 0.8981719 1.4510286 -3.348122 3.8100686 -14.687268 -5.205261 3.761013 -3.2470322 -3.2296634 14.585191 -4.3272314 -4.269174 8.9790325 -1.0659455 13.836127 11.096317 -1.5144026 -13.878761 -0.111301936 5.177743 -10.741598 3.833221 -10.151975 3.8570907 -9.483958 -4.5705457 7.222874 -12.632763 -3.9131887 -3.7292888 8.274527 0.7105821 12.565822 3.6796806 -3.7323108 2.1859033 22.877558 20.380766 -9.412492 9.695642 8.499429 8.512036 -2.0529666 -16.525595 -17.076723 -8.280596 12.064312 17.202532 -12.695576 14.728293 -2.0542886 9.736687 0.7714618 7.5942144 -2.7243247 13.64612 -6.023411 5.178218 -4.735076 1.7913927 4.7857394 8.475544 5.5604925	Amido Black 10B (acid form) is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and phenylazo groups, respectively. A biological stain, it can be used interchangeably with its disodium salt, Amido Black 10B. It has a role as a histological dye. It is a bis(azo) compound, a C-nitro compound, a member of naphthols and an aminonaphthalenesulfonic acid. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(p-nitrophenyl)azo]-6-(phenylazo)-naphthalene-2,7-disulfonate.
16040016	-1.5722674 6.2262807 2.0025225 -3.865251 1.7975516 -16.05709 -4.4874077 1.9616213 2.3810532 3.4816353 9.039451 -10.272409 -1.0322552 11.924022 9.158705 -0.7900212 5.8683157 -3.0072775 -19.41283 9.541673 -6.0472465 -10.669719 -3.0966778 -9.165893 -3.0384417 0.6919469 2.258606 10.0422735 -2.3121345 -4.445101 0.57086253 -1.4657478 4.638035 6.3591633 8.400358 2.7925687 0.35505533 5.9010787 2.2406294 -1.8777691 -6.8901553 1.9258919 -0.9629688 -5.427593 1.7875686 -0.81739527 6.624438 -0.4703345 1.4884431 13.080912 8.053736 -0.48580328 4.3885927 1.9219702 3.6435266 1.5199211 -8.1737585 1.92074 -1.6658943 -1.6251422 -1.925155 -3.7025447 -1.5932581 2.8757584 -1.6014777 -1.1260562 1.3088269 1.284921 -1.9776628 -2.4298685 4.2346773 1.6159382 -4.670385 2.8770125 -2.8821034 -7.11507 -12.697928 13.720173 6.1725745 7.197171 0.33198997 -6.0202384 -2.4013445 0.10776518 1.911804 -1.7556204 1.6016196 -1.8600869 10.869302 -5.4105372 -0.9226488 -6.864259 0.1432202 0.45660943 1.4858838 -3.0869803 5.1815796 1.9349879 -7.018011 -0.2792242 4.9226875 -5.6182203 -10.85274 -0.64901066 7.0430546 3.8827722 -0.5167515 -3.3875983 3.6408854 -0.13239253 -5.534397 0.0949859 -0.33451548 -3.2376604 11.733224 -7.347782 -0.5999189 2.0436795 5.8894596 9.213623 8.208676 0.06657295 -8.42731 -3.7943408 9.870149 -14.370411 9.215626 8.504493 -8.616641 3.6689901 0.7428228 1.5940576 -11.185408 2.691812 15.968601 7.6724396 0.48995697 -6.925164 8.947042 11.446626 -6.315596 1.1161201 1.3301942 4.134881 17.552582 -10.360561 -5.881401 6.1847343 -9.678457 2.362204 11.608357 -1.9452329 -15.510651 3.804876 -2.7015407 5.693386 10.315069 4.079377 8.239307 -8.552451 -8.529828 0.82010853 -3.0334456 -3.18263 10.783125 -2.0575209 19.216835 6.7480006 -4.840138 -3.9741802 2.3009684 6.4872437 8.5803 -2.7381601 0.4067149 -0.34369853 8.554348 3.7098608 -4.9555736 3.209617 -0.5083346 -1.089741 -12.805908 -3.8688061 3.5758421 -3.6749785 -4.1207914 -2.731689 -1.4170985 0.50148886 8.479666 1.4504969 2.2415025 3.501779 -4.4901676 3.9597151 6.267099 -1.2003669 0.5858562 -0.6719002 3.5256262 -6.7779737 4.820749 6.4576783 0.66063505 -1.8599465 -2.7947607 -3.092315 4.9266496 4.2615075 -0.3853876 5.1102138 -1.5789773 -2.9166837 2.0941803 3.0423458 -1.7177529 2.145486 1.6776801 -6.745387 1.1812344 -6.82023 -6.8730354 2.12929 -6.2272897 -4.4176316 0.77590704 -0.8706943 2.9536717 -2.6535323 3.9991074 9.849936 4.394242 -1.7570895 -5.80373 -1.1157471 1.5841122 0.547021 -5.7576137 -5.0800867 -1.5641489 -5.1545343 -2.5160637 -0.47515833 5.031614 1.1763325 0.53186023 -2.9826999 -3.2506347 1.6683863 2.2181706 7.972453 -1.0268358 2.9909372 -0.040144235 2.5608087 2.6578906 -10.030139 -3.0575166 -3.6410122 -3.09164 -7.8558 -4.866756 2.1937582 -7.00392 -1.0152054 4.1468163 1.8412756 4.457832 3.2131155 2.142001 -2.8300893 -0.3771812 9.127591 11.943126 4.5035996 3.6705163 3.5005193 5.3341036 1.5619923 -6.538863 -6.6205287 -3.2876136 5.269899 9.370196 -7.5662756 1.3404261 -2.4893546 10.321689 4.6059403 0.8402536 -0.63870305 11.690826 -0.72328484 3.8494842 -9.348695 2.1992943 -3.5073023 5.469804 4.703781	Cis-astringin is a stilbenoid that is cis-3,5,3',4'-tetrahydroxystilbene substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-3,5,3',4'-tetrahydroxystilbene.
53359578	-4.578564 3.3700323 0.3712708 -5.00191 -1.8496848 -10.082876 -7.5629735 -2.0842872 -2.286323 2.6299956 11.791491 -10.982467 2.6813862 13.83031 7.1884604 -0.23237707 4.043614 0.4142864 -14.910078 7.337182 -4.186852 -4.5516276 1.1717653 -8.0877 -2.0859337 -0.614878 -0.8590497 13.632728 -3.1577125 -2.6741 2.9922192 -4.4145536 2.030979 5.181303 1.9660189 4.824576 -0.5910372 3.826414 1.5974392 -0.9797992 -0.9474759 2.993236 -2.3595688 -10.314401 1.4852586 -8.85394 7.062575 -4.845253 2.8526938 9.363227 8.105746 -1.380012 3.4458463 5.676786 1.7383326 1.000215 -3.4537475 -2.922286 -4.9761934 -3.5792966 -6.4967103 -4.9107475 -2.4005928 7.9887815 0.19679901 -2.7297478 3.9201958 -0.91026616 2.1101816 4.5805106 1.5745584 1.5413849 -3.2398045 2.5967617 -3.4489884 -2.5366066 -9.467015 11.688609 7.237874 9.685772 -2.7337687 -3.913644 -1.3685994 1.8153913 3.4663239 -2.2584627 -0.5570343 -2.963693 15.349084 -4.048948 -2.8851943 -4.8169217 0.80590147 -0.58976144 3.2697 3.8001642 3.2419028 2.4671304 -3.254066 -0.439453 2.7425768 -6.759963 -7.92586 -4.907559 1.7332108 2.5303032 -0.46221793 -8.334732 2.2052374 3.496521 -4.5768957 -5.273139 -8.633819 -0.9100907 7.500303 -2.6104102 2.701827 1.9329978 2.4983268 5.4636927 5.343535 1.1227884 -4.201611 0.31787983 8.747403 -12.327995 8.563285 9.690323 -4.0445204 2.984482 6.7932305 0.95915514 -11.125752 3.13178 10.454089 5.023611 -2.230363 -0.6008989 9.27347 5.9239497 -7.0234046 -2.5248272 -3.9491944 4.409742 11.943524 -14.662621 -1.3829613 1.182066 -7.1987247 3.441203 7.094519 -2.7228985 -16.699368 4.3139725 -2.4976106 4.7494745 7.5735636 3.6661837 5.416554 -7.842048 -9.261381 1.1275272 -2.313735 -6.7545385 10.187826 -4.918024 13.0005455 7.841767 -5.4732847 -1.7997892 2.4045348 6.3393984 4.926388 -0.2704306 1.249085 -4.0324745 8.918577 6.735062 -10.010584 -4.8333745 6.505238 -0.5645429 -8.494817 -1.9869683 7.2829204 -1.7719082 -7.0816126 5.9264793 1.045486 5.3351774 4.1308784 1.2696913 2.315258 -3.2362843 -3.5347884 -0.4768585 3.354331 -1.5497361 1.3002255 -1.6581614 1.306795 -5.469816 3.578418 4.7936316 0.14032732 -1.3377033 -1.3425351 0.58303094 5.5515623 4.376072 -2.6673336 3.709031 0.5237799 -2.3625765 3.0401368 2.6413705 -4.1520333 5.8600564 3.3084705 -1.6995106 3.8230731 -7.155195 -7.0785413 1.9694707 -10.687235 -0.8138345 6.9734545 -0.5511014 -2.5019128 -1.9548984 4.600012 11.566818 -1.5299736 -6.2514396 0.09263552 2.506268 -0.35515282 0.23097968 -1.7098763 -1.5660775 0.11292601 -1.9050395 -0.2830196 -2.0837061 2.688901 -2.0685658 1.9688163 -1.479964 -3.5519526 2.0701587 -0.19923061 6.382174 4.9616394 0.9212156 -4.5947304 -2.2337503 1.2344049 -6.0858936 1.1785413 -3.429489 -0.6296327 -6.6011367 -4.8263974 3.3984885 -5.2887015 1.5436506 -2.3412046 2.0580297 1.3436321 2.7106464 1.5469831 -5.594648 0.27909422 9.271288 12.759816 -3.530499 4.2983236 5.0567007 3.6776168 -0.58416426 -11.125955 -5.852783 -9.523739 8.418407 11.11195 -3.4848907 5.8952446 -0.124048576 7.7387323 -0.22508687 5.080904 2.5044568 10.257242 -6.3695183 2.0448706 -7.079674 -0.96258914 -2.415737 2.2468934 7.0576105	(+)-(8S,8'R)-9-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and an acetate ester.
181977	0.05072502 3.4023852 0.14702792 -3.118396 -1.269654 -4.571546 -2.4620404 3.0887613 -0.54834086 1.0173593 2.3242035 -1.5655804 -0.4750532 0.6781949 0.64258516 -2.4149556 0.22146682 0.07190083 -3.0557213 2.2362592 -3.4110234 -2.7375193 -1.0657908 -4.7690954 0.7880945 -0.9535045 0.5775831 2.2159564 -0.9301256 -4.10212 -2.2082756 -3.7044864 1.0052863 1.9833109 0.6896853 3.1385288 2.0288045 2.0453475 0.16636282 3.7263331 -3.3598216 1.7327616 2.2736864 -1.4272002 -1.7236189 0.24187876 2.664796 -1.4956158 -2.8089206 0.5251814 6.374319 0.071076274 1.7742261 3.4471002 0.33680123 -1.219284 -0.5468451 -3.649707 -2.8300624 1.0263479 0.5577396 -0.025618732 -1.49888 -0.08502695 -1.4113315 2.8275476 0.58988804 0.6082454 -0.50218505 1.2743845 0.7575867 2.1904643 -2.6391876 -1.504979 -3.2271693 -0.693961 -3.362624 0.5550493 2.128941 3.4917994 -0.07350762 -3.8506851 0.5438057 -0.09266558 -0.71722734 -1.3821602 -1.3014946 0.99666476 1.2109143 0.7734184 -1.3415134 -1.7785014 -0.94661236 2.3064437 -1.2741586 0.7251128 1.8319055 -0.8405652 -4.564136 -1.057413 -0.26773098 -2.274501 -2.6973884 -1.9507911 0.86527157 -0.65931726 -0.70303345 -3.8222663 0.59157276 0.51445305 -0.2571733 -2.358478 -2.690364 -0.5868182 3.7785416 -0.61787695 2.949001 -0.046494275 1.5943884 2.2198746 2.112565 -2.8011973 -2.8087974 -1.6196328 3.0620215 -2.5418162 3.4728842 3.0604534 1.199096 -0.5772669 3.6459146 0.88859785 -4.9729924 2.447153 2.7301552 2.458044 -0.21091387 -3.3525863 2.29718 2.4752302 0.31516972 -1.1638228 -1.6003382 2.043952 5.4236226 -3.3846135 0.26326048 1.4668207 -0.67465997 0.7143569 3.0126538 -2.0214953 -5.4062 -0.6766726 0.77924883 -0.52727383 2.5721397 -1.5800929 0.20622258 -3.0123174 -2.3001444 -0.113802746 -1.508421 -0.7428566 2.0712602 -4.620748 5.7282786 1.6018939 -4.0046806 -0.45491585 -0.04364801 -1.2234409 3.727057 0.26630172 2.2739356 -1.6246539 2.1824276 1.8874869 -0.3724975 -1.5116819 5.385211 0.057127327 -3.3261268 -0.01743199 0.2480326 -1.465945 -5.004266 2.0910351 -0.6407584 1.1510423 4.5674977 0.29502615 -0.21670192 -0.52382565 -4.8555717 -1.3548605 2.0783954 0.6390424 -1.2128444 -1.6034297 -2.9557502 -4.119628 0.027089022 3.9686046 -0.35261753 -0.0538307 2.8817782 -0.9873014 4.136688 3.2093458 -1.5219622 2.1115577 0.6648787 1.0572404 4.263357 -0.24458013 -3.895066 -0.8908031 0.7278632 -1.1469219 1.4243538 -2.0607026 -4.3419223 -0.48822445 -5.1300592 -0.1973616 3.1683748 -0.43641463 -1.1102903 -1.9193568 0.5134064 5.136689 -0.95331377 -0.89706683 -0.043953545 -0.05409488 -0.15370665 -1.8255463 0.76106375 0.38535616 1.256596 -1.9614221 -2.0792892 0.31846905 0.25975806 -3.3168354 2.7481148 2.4218323 -2.585139 0.79847443 3.1164222 2.9096427 1.0408585 -0.75498986 -2.6226459 0.5544003 2.4620266 -2.4373827 1.8853754 -3.8697925 0.13719523 -1.2963864 -2.2292957 0.1737214 -3.246518 -0.8513359 -1.6635394 1.4631581 1.7518369 1.2521536 2.0164437 0.47081685 3.559708 6.748704 4.2430983 -2.8256927 3.2926173 1.5182177 -1.7495449 -0.6375935 -3.1087978 -3.105021 -2.4026842 1.6246107 1.8705711 -1.4132214 2.8441534 -1.0786166 0.96571136 -0.89765424 4.6644464 1.087028 2.707409 -1.8606187 0.8353643 -2.8738554 0.41016948 0.097716205 1.2792135 3.351173	Phthalate(2-) is a phthalate that is the dianion obtained by the deprotonation of both the carboxy groups of phthalic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phthalate(1-).
11764573	-2.660774 9.205575 -2.1244361 -7.8385587 -0.7092989 -16.78764 -9.450659 4.871266 -4.7795753 2.616574 11.892888 -12.557581 1.7256166 13.41562 8.189779 -3.4698474 5.6445184 -0.31815487 -19.606016 8.424995 -6.3425455 -9.737036 -0.3967666 -12.593021 -0.6838475 -4.1733904 -0.32848313 16.640934 -5.298756 -8.135675 -1.1306224 -4.9996443 3.1707206 6.555187 2.8131738 9.249082 1.2838172 7.096879 2.3902082 0.80435485 -4.3156114 8.45884 1.4963243 -11.533017 -3.381992 -5.531719 13.222893 -5.1124473 2.2136536 10.63693 14.425388 0.8688982 6.0436964 7.9442716 0.31818414 -0.1438743 -5.798856 -8.053721 -8.471253 -2.74092 -4.704438 -3.7023363 -1.4368229 6.782906 -3.2699554 4.3170714 2.1369152 -1.9387797 -0.5413673 7.4839754 4.668106 6.4774637 -7.561548 4.4165215 -6.0002856 -5.3156357 -14.713038 15.092468 12.1707 14.156851 -2.3178768 -7.4897885 -0.52465016 0.82504267 0.9761306 -4.8616486 2.045382 -3.2167988 17.823174 -4.2427545 -4.702868 -10.280016 0.56583273 3.3717816 1.8292624 2.7293034 5.5664496 -0.56194407 -8.168935 -1.4375025 2.2545798 -10.919076 -11.782052 -7.5174036 1.813823 3.564973 -3.364992 -10.969119 3.8120718 4.4016066 -6.171028 -8.7859955 -11.606809 -2.3417041 10.221883 -6.3905716 6.507624 3.5539644 3.1223474 11.253648 4.5515904 0.18288977 -6.66532 -3.6206944 14.457309 -16.82164 11.815829 14.822612 -3.9899714 4.591166 12.307108 2.0137737 -17.655287 5.6357946 15.6721325 7.133839 -5.3187265 -4.911603 10.949925 10.500411 -7.950173 -2.182187 -6.6562366 8.805077 21.422546 -19.316116 -1.893001 2.5027263 -12.667064 4.0159044 14.679614 -7.601638 -25.730446 4.2361712 -3.902662 3.2807076 9.667705 3.5526369 7.6165895 -14.734927 -11.653779 1.8692005 -4.881214 -10.337401 11.173823 -6.025493 21.169361 13.519278 -8.955482 -3.2294948 2.715895 6.474098 10.324497 2.250957 2.3088503 -6.5559244 12.962729 4.932961 -13.188926 -4.3596306 12.701632 -0.96970457 -15.013804 -2.4375257 6.051349 0.16876428 -15.689177 7.777793 -1.9676819 4.43939 12.502837 3.192851 2.5100746 -3.0891294 -7.789993 -4.5112863 9.90723 2.6994638 -1.3065093 -1.5214224 -2.294589 -15.271984 4.1119304 6.4207864 1.0617318 -1.429616 0.98940384 0.19558987 11.223084 7.137885 -3.4008174 10.242629 2.07735 -1.2794274 7.990253 4.663704 -6.5344887 4.7404056 3.5820684 -3.659181 2.3716414 -10.014134 -13.832972 -1.4226463 -17.255323 1.3996544 11.945783 -0.8683963 0.06882343 -2.8525372 8.624836 17.964981 0.66680557 -7.878241 -2.7995431 2.4025543 0.19050921 -1.556384 -2.6501448 -3.4014568 -0.30774385 -3.5718942 -3.22505 -1.9974802 2.1531756 -6.292703 6.2709594 0.6293553 -7.754726 3.7601767 2.012288 11.049174 4.5512805 -2.00755 -7.122409 -2.5749526 7.7084126 -8.488037 1.2935307 -9.603267 0.8952591 -9.314003 -8.609364 3.1914186 -10.920363 1.6165385 -3.930344 1.1741066 4.5620303 5.5292163 4.0645123 -4.8643317 2.728612 19.218073 19.80292 -4.181967 4.994446 4.780735 3.1432753 -2.6897516 -18.28332 -13.085732 -10.659626 11.604525 9.282128 -5.8238153 11.28667 -2.309663 12.084555 1.373233 8.857729 3.8329012 14.455589 -6.646245 3.4708328 -12.027586 2.3760653 -0.5550139 3.6601367 10.075684	Curtisian D is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 5' and 6', hydroxy groups at positions 4 and 4'', a (3-phenylpropanoyl)oxy group at position 3' and a (3-hydroxybutanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
83863	-1.7021117 3.3586586 -4.026259 1.9606204 -2.7267978 -0.9385059 1.6532574 0.7431354 -0.7481002 0.41084865 -1.6534617 -2.2838645 0.23843047 -0.20906302 -2.0255113 -1.8374104 1.5938035 1.9690533 -5.3491435 2.287867 -3.6156218 -3.0444677 -2.3240283 -3.5961547 -3.2541294 3.6690574 -0.81726366 1.8232453 -2.2364645 -4.3551016 -3.2028866 -1.7331437 2.8380868 6.7791157 3.914692 1.398988 -3.2380996 2.5187068 -0.48034063 1.6939175 -0.011549562 -0.50381994 0.36951908 -1.2229946 -5.8660464 -0.57297546 0.68223166 2.3832078 -1.9171238 1.0297474 3.5784867 0.23543017 3.2790797 4.7222795 1.3243062 0.71556336 -0.63574004 -1.118198 -0.76092273 -1.297782 0.99926704 -1.7184112 0.83125484 5.681692 -2.5884526 0.6016578 1.8171743 3.267888 0.89141124 -1.1817334 0.22086462 4.8785844 -4.0130377 -2.9770544 0.78657335 -3.8315222 -4.196453 4.331069 3.7673764 3.954722 -0.14884156 -4.098843 1.327543 6.981301 0.43517 -0.77629733 2.1553364 1.0651625 6.2529044 -3.858237 -0.39346987 0.43470418 0.57393044 1.8566688 -3.8299186 3.3173018 2.1501129 -1.8701954 -0.5893409 0.814898 1.5327433 -2.3300893 -5.3681865 -0.9617299 3.5343893 0.5114458 0.65480715 -0.85703737 -0.7906045 6.619091 -2.4322858 -0.21491538 -3.455368 -1.2952335 1.7683098 -0.13068937 1.7853317 -0.34025723 2.2839239 4.852097 1.6764573 -0.54193735 -7.4166846 -2.5427804 4.6018624 -7.1191726 7.599806 2.219688 1.0607903 6.2428193 5.7235274 -4.142656 -4.6909623 3.1871293 8.859119 -0.60638845 4.5811477 -0.17779809 6.4433413 3.7889585 -1.493675 0.014111221 1.0304488 5.1683517 7.1535425 -2.101018 -5.1760745 6.5311837 -3.1552966 -0.015719738 1.8014426 -0.32703632 -7.5646515 0.41380575 -1.3943443 -0.9671079 7.133406 3.4226604 3.964284 -4.4335055 -4.1545787 1.4398236 -7.366808 0.43847424 1.2798237 -3.9783714 7.840921 5.062022 -4.3820252 -0.67598295 -0.74363685 1.7462151 3.615629 -0.7347959 -0.09853321 -1.4815768 5.453298 5.084571 -1.6849003 0.36871096 -0.7426698 0.47364646 -3.4718237 -1.3688533 3.7877035 -0.3636412 -2.2159252 2.4927998 4.1046867 1.126901 5.739916 6.6182995 1.6954871 -1.5112606 -1.5153507 1.712879 4.722081 3.5247278 1.6434562 0.065808915 -2.1666396 -4.1760945 4.214687 5.3610673 0.8731933 -0.68904513 1.1401916 -2.1299937 0.31966123 1.8768854 2.0176017 3.4053226 3.4060168 -2.4924831 7.020213 0.44568893 -2.5587714 -0.6637678 0.8415033 0.684505 2.1518419 -4.4301653 -1.750456 1.1870568 -9.021552 -3.7366142 -1.0227492 -1.3523483 -2.1177824 1.1299978 0.52196515 2.7087455 0.2390666 -0.14716169 -0.24836753 0.19877213 3.0545168 1.4880368 0.47992468 -1.2332449 1.2116028 -5.622172 -3.248006 0.85157573 -1.4980997 -3.4337013 3.283135 -0.69341785 -2.6897256 0.22399715 5.8107142 0.916377 -1.587965 3.4553292 -0.29827672 2.5380816 4.697272 -5.2374487 -2.1966393 -3.14884 -1.1094887 -3.1295245 -4.821952 0.16832888 -2.078844 -2.1530213 1.75073 -1.6458143 5.618574 -0.42146197 -2.2126067 0.07497533 0.8550468 4.054488 2.3052807 0.47603032 0.049818113 -0.29831165 -0.62119013 -4.873359 -5.0274353 -2.9703643 -2.5968964 1.3531765 6.2276397 -3.9302988 -2.9985101 2.0848389 5.7269015 2.3075376 4.178461 -4.000552 6.6782246 -0.6753651 1.459456 -4.0242853 3.881672 -1.3534917 2.9436653 2.4220655	Biotin sulfone is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a member of biotins and a sulfone. It derives from a biotin sulfoxide.
101665808	-5.278111 11.45254 4.4822917 -3.5317152 1.7185317 -32.350544 -3.3963392 0.29751036 14.913336 3.8672392 6.91249 -15.310227 -11.451477 23.629143 15.996309 0.30681825 13.054909 -9.719704 -43.140633 18.421608 -10.373621 -25.2933 -9.058165 -12.781532 -9.236427 4.0319614 0.9039501 15.307966 -0.07624937 -7.9675913 2.290103 -0.7910154 9.285849 13.818241 20.794128 3.4558585 -5.6120415 13.513559 3.8901565 -3.3796961 -16.241112 4.2790003 -4.5860734 -7.3377256 2.0410674 -1.5191377 7.7343187 1.5812021 3.5731478 33.45752 13.722276 -2.86731 14.001292 3.474792 16.670572 5.2310295 -13.165763 7.956891 -6.270382 -2.71289 -0.2792555 -12.475113 -2.9403868 7.779121 -6.212408 -3.423975 5.316775 7.183698 -4.2478204 -5.199719 6.5069113 3.4894469 -11.249329 7.187379 -2.5496016 -11.9564085 -26.518559 25.903849 7.6786127 10.340867 -8.092133 -13.684978 -5.8092203 2.419068 7.2264376 -3.3007867 9.034087 -1.0642761 19.23723 -9.908183 -2.7834115 -10.043986 -1.3523678 1.4685498 2.7263865 -3.8865786 12.247293 5.3802934 -4.76425 -3.0107095 12.664472 -10.42311 -24.158072 -2.5307584 18.260084 6.6744947 -1.3728143 -1.5907857 5.448564 0.82104087 -13.626429 5.6822934 3.294525 -3.2410736 26.423122 -16.582342 -4.6135325 3.6314125 15.906533 16.018438 17.44501 3.273969 -19.906298 -7.4489775 14.610969 -30.488749 22.317133 15.255615 -22.867414 9.9687605 -0.34403244 5.396537 -21.864315 14.805182 38.210922 13.778888 4.602157 -10.417671 21.14519 24.176516 -14.250481 -2.1188326 1.8793807 8.4010315 36.66584 -15.179502 -11.504902 16.924294 -20.934217 4.4019523 21.875978 1.1955795 -26.925253 7.072595 -5.9595494 13.151059 27.836823 11.377579 19.921158 -14.791199 -22.542442 3.7247849 -9.132498 -4.3237815 17.132559 -5.9626994 44.083675 12.605325 -10.706573 -5.3753304 9.027586 15.703554 16.263256 -6.7607937 -0.5756019 2.2171857 17.591295 13.48786 -7.433708 3.7805276 -10.199392 -0.80903673 -22.956434 -4.841148 6.3641315 -8.225531 -1.4792024 -6.3902764 1.320388 0.3302357 12.88743 5.3094497 4.388988 9.173103 -7.060279 7.7255173 5.490717 -1.9403641 0.20538206 -1.5541507 4.8852553 -9.906848 10.1522045 16.202515 4.059802 -2.4720302 -7.7071385 -0.5047287 4.1964183 10.896646 0.34381035 4.2966013 -10.518905 -4.906879 -2.0470295 9.818071 -2.8681 6.7580914 5.0478787 -12.668702 0.13239054 -11.381834 -5.0832477 8.665421 -9.257163 -14.013767 -3.445491 -1.6166909 8.806459 -2.8444078 5.7527943 11.883288 7.3698063 0.39820823 -9.449494 -0.5540767 10.752092 1.4498696 -15.458986 -9.960034 -3.8483403 -10.967503 -7.505309 -0.87614185 13.982058 2.187372 4.0070634 -9.709899 -3.609438 -0.99588466 3.5458026 11.042595 -3.4596536 9.841212 4.6381555 10.725547 2.237198 -24.320057 -5.7956166 -0.9474835 -10.15451 -11.348727 -1.857839 4.4721127 -6.7934217 -3.5914285 8.301049 5.06967 9.94137 4.6893277 5.137785 -3.0784118 -0.7515899 13.962631 26.873177 15.263923 3.9588778 -1.6529746 11.570621 6.282669 -7.293157 -12.621239 -3.3820035 5.8586197 18.04284 -15.93907 -2.8315752 -7.6007805 21.726595 6.611683 2.9916089 -5.39467 27.659475 -3.5853136 7.890615 -19.938759 1.2159253 -8.905658 11.734431 7.5301123	Delphinidin 3-O-rutinoside-7-O-beta-D-glucoside is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. It is a rutinoside, a beta-D-glucoside, a disaccharide derivative and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine.
72715852	0.0070822686 4.8642416 1.0104327 0.7603453 -0.39814714 -12.062521 -1.2879179 -1.6059475 7.6066504 3.1576161 0.66178715 -3.569253 -6.5652647 8.81891 3.5889702 0.1718227 4.588725 -4.8987303 -18.742056 9.389335 -4.4857326 -10.575525 -6.766437 -2.5544584 -8.274847 1.920547 -1.0117235 7.200932 1.0869122 -3.7425437 2.6156666 -0.59538203 1.8164269 7.814326 13.136937 -1.074822 -5.0560727 7.4007626 -1.1510657 -2.0691428 -8.366263 5.087758 -0.6306251 -0.12223895 -0.5488025 -2.6560018 -0.20159 1.369755 0.7017627 13.031182 4.1970487 -4.908405 6.414015 0.2472014 9.231127 1.9651484 -2.7266898 5.9334903 -4.7781215 -1.9154513 1.9920698 -4.440867 -0.47219068 8.158626 -3.3273537 -3.1882062 2.6301606 4.304115 0.8430721 -5.4835563 -1.0861728 3.749795 -8.417488 3.88029 1.7207111 -4.596017 -12.08951 10.142138 0.163641 4.61683 -8.154541 -4.691905 -2.731236 2.7517266 3.976594 -3.4348059 4.521282 -0.37036645 7.5330067 -3.4902835 -2.2500687 0.5266825 0.74424845 1.7677976 -2.1373343 -1.5735481 5.337706 0.9745108 2.755081 -4.0448523 6.967451 -2.0536647 -8.274417 -0.5133606 7.5717974 4.6084795 -0.031060938 -3.8111439 -0.80339295 5.2721066 -5.1519065 2.2891884 1.6399093 -0.7956022 11.334863 -6.4028716 -1.5197053 3.197313 7.662386 2.9936557 5.9881916 1.6935427 -8.233262 -1.9948498 4.863047 -15.937588 12.428636 3.2714722 -9.676758 5.6857243 1.0999094 1.4873178 -10.124585 12.587771 15.024306 3.5747845 5.0039854 0.3067913 8.079646 10.786103 -5.4892874 -0.31494674 -0.62634206 1.0327771 13.573325 -3.902214 -6.3506503 12.585146 -8.738424 2.4410224 5.649584 3.9077916 -6.0720925 2.044865 -1.7260718 5.323847 12.600891 6.8243275 12.7290325 -4.6554227 -13.525281 -0.20830157 -6.626385 0.42493019 2.992255 -2.4079657 19.40285 7.607191 -8.778257 -0.7743973 7.3376164 8.307017 4.688709 -0.84553415 -2.00456 -0.0020105094 8.472525 8.285159 -1.5535202 -0.913004 -6.6651516 2.4717183 -6.5945063 -0.98509616 2.561331 -2.9449906 1.1395433 -5.6369686 2.6893647 -0.6691343 3.1261337 3.6840332 2.364093 2.963187 1.8311905 4.835643 0.6385963 -0.68209416 2.0046782 2.7771926 0.6025418 -0.45409185 4.725519 9.462706 5.2405086 0.2532771 -2.160776 0.86927974 -1.0780085 5.908413 1.2608318 -2.1428378 -6.3682294 -3.2336116 -3.656625 6.472132 0.4673046 0.52048343 1.3629642 -3.9439852 -0.9005089 -3.0899575 0.44723397 6.510142 -3.5381303 -7.2976813 -7.520071 0.59101397 3.5879636 1.665387 1.6365023 2.685168 2.4700844 0.5015163 -1.5288996 2.2058055 8.168728 -0.7257676 -8.580921 -5.1222615 -3.3416657 -0.74978256 -0.58015233 0.8732923 4.4798226 1.1531215 1.7848387 -4.262719 -0.80949605 -3.6907525 1.7906806 1.5019459 -3.5836852 3.8990664 4.1910534 6.895228 -0.083830744 -10.642065 -3.309398 3.0671396 -6.9466996 -2.4423337 -0.72295237 -0.6097077 2.4514887 -3.553012 4.116221 2.8118906 6.022504 0.28896528 0.8884198 -1.0522815 1.4422157 -2.0302706 10.788375 6.4294167 0.10456398 -5.2398005 3.9643075 4.022912 0.025996357 -4.20411 0.046156168 2.4187398 4.954802 -7.6854005 -3.5592048 -3.119579 7.4739137 0.7197293 1.9070978 -5.9370103 13.6567545 -2.2521434 2.2125063 -10.717842 -2.3527856 -2.2920923 3.0075324 4.7417703	Beta-D-Tyvp-(1->3)-beta-D-GalpN6,OMe2 is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
91666386	8.368992 23.358917 4.0921655 -10.878723 3.6161017 -24.290865 -9.836227 13.178669 -4.8376904 14.021199 21.231377 -18.636345 2.7342184 6.146775 1.1181521 -9.595593 8.090772 11.722267 -35.549313 8.762757 -11.075513 -10.58069 -6.767403 -22.55432 -14.431685 12.041937 -0.57629037 25.31781 -12.171786 -17.235746 0.9494935 -8.169169 -2.8492625 14.808627 29.279064 12.031161 -3.5323346 26.53287 -1.1702757 6.79592 -6.000148 -10.6746855 -5.2775874 -9.372501 -25.469961 2.4450483 0.6373435 6.8917923 -3.8302615 14.474073 23.795807 6.801972 16.587173 13.903012 15.360366 -15.284063 -2.9496834 -2.8598707 -6.235054 -11.352697 1.2401007 -22.685255 4.2656364 28.92413 3.793555 2.273599 3.5992815 -0.31150436 13.404377 -9.751543 5.141388 1.2694962 -19.485744 12.636646 -3.970945 4.236984 -15.203375 22.33471 7.756892 7.468411 -12.878639 -6.8993626 1.8086154 17.262136 2.1048033 -1.0413164 11.34064 8.231078 28.262825 -20.224 2.6881304 4.8495893 16.735767 -2.8287942 -5.932477 -2.951169 10.83915 -2.1346598 11.463045 8.96833 13.418239 8.581217 -18.986437 -2.8574784 -13.543657 8.711701 5.8366423 -0.92735785 9.829803 24.112217 -15.084918 4.00772 -21.046951 -6.953076 11.021618 0.46423063 -10.739193 9.236986 20.095194 20.783627 31.6432 2.42357 -16.616728 -1.0818043 18.35277 -41.683693 29.826214 31.138718 -5.363077 26.899397 23.172215 -9.93128 -17.415932 16.271263 31.76289 -5.150958 13.612523 5.1652474 32.703285 14.23096 -9.31851 -1.0571995 3.14856 12.491591 33.904552 -33.475155 -10.657458 33.703815 -26.49159 2.9386709 12.471096 -0.239881 -29.208506 4.3662753 -9.420846 11.343016 18.280151 27.882252 38.342983 -11.0605135 -27.486877 5.6616397 -20.052172 -14.64128 18.603823 -4.7427115 28.422792 22.678204 -15.835629 11.039007 12.224634 18.42084 5.541155 0.7864565 -3.5556524 -1.42735 34.94843 10.419553 -14.770065 -13.777971 -1.9250193 3.7347157 -12.583557 -0.84005964 18.723656 5.7749395 -2.9501073 -4.383518 10.614207 9.702132 10.934229 26.308283 1.4584358 -2.6134183 -0.7117984 10.736005 9.251704 7.781227 5.6046944 3.9379566 -12.288233 -4.806018 11.023014 11.9335375 10.8927965 -7.8165903 1.8962474 -6.6997333 7.7370176 6.407376 -6.7787366 2.8885689 8.819787 -13.664905 0.7187656 1.9009995 -5.310514 -2.6985097 21.70795 -10.103184 -9.968589 4.722534 -14.472837 12.136677 -38.065758 0.41394073 -17.286104 -2.658069 -7.725746 8.564657 8.366555 10.217101 -6.291693 -9.4027815 0.08306623 1.1097081 30.513279 -4.319662 -15.520553 -9.022396 -1.4538598 -7.0184073 1.9617412 -6.5702586 8.046066 5.5231714 1.5041618 -6.6221843 -7.1643195 17.960493 18.13742 3.6637235 -0.38702434 3.9297748 8.202666 0.6562693 13.438304 -22.18548 -17.726545 -8.412484 3.220667 -12.051676 -5.111493 -6.9873633 12.153364 -2.5368986 7.84025 -7.507312 16.257006 -6.5885086 -8.962508 -1.8024927 6.5983105 0.117748946 12.542704 31.403042 -3.6628342 -12.884123 15.364744 -4.5444164 -6.6653414 -2.3232737 -10.820452 -0.85448706 19.66106 4.1016026 3.1108053 -13.851534 16.043812 10.60645 14.644177 -0.68009865 21.025503 -5.7283154 11.320297 -14.978694 4.0526857 1.7392018 6.2293377 11.396034	CDP-1,2-dilinoleoyl-sn-glycerol is a CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a CDP-1,2-dilinoleoyl-sn-glycerol(2-).
86289495	9.780817 19.310467 7.162709 -14.345858 -0.38384074 -15.720436 -12.13839 6.8939977 -17.51904 13.818903 28.87238 -14.933532 8.121572 -0.5208014 0.8056594 -8.691078 3.3686123 15.382663 -24.850912 3.7652512 -9.324792 -5.417267 -0.700056 -23.04434 -12.029696 13.96355 2.3623881 23.564882 -11.824573 -14.414495 0.24998662 -14.2375145 -9.077444 10.395029 27.6142 14.880712 -3.5507548 24.724289 -1.1093314 13.130614 -1.0080674 -22.477314 -5.645784 -7.4373436 -20.716658 5.2862325 -0.3825481 5.2268324 -7.0317197 9.976501 23.95701 11.109747 16.780619 13.000816 10.905586 -15.874359 -0.60805535 -0.6867519 -3.0098064 -8.958326 -0.17971444 -22.446749 0.2581895 28.134062 8.447082 3.5779305 4.9985046 -3.6278267 13.577704 -16.06669 6.1401267 -2.2598286 -11.50781 7.0450177 -5.087798 7.205005 -9.2879 17.449665 7.4421735 7.4567933 -10.900057 -1.3303674 3.8417335 20.044008 4.763366 -1.9817545 4.3311477 6.0244513 25.092745 -16.152891 5.053626 8.875204 16.48436 -6.628673 -7.831332 -0.55397487 4.032101 -0.32931548 8.490259 11.524622 13.108863 7.1738873 -12.687377 -3.2348754 -20.732702 9.491375 2.3291583 -0.7067568 9.483261 19.914738 -11.586254 2.637733 -23.946367 -7.0756273 3.1273105 5.877657 -15.36466 11.365757 17.746496 18.119146 32.951508 1.7093623 -4.1419525 -0.0041986518 19.226458 -42.45034 23.620829 32.72117 -4.449095 22.22628 24.211792 -16.55134 -11.8743305 9.151555 19.743168 -7.1826468 10.487878 1.7434875 28.551867 6.5056305 -8.396389 -0.65716326 5.37792 11.751196 25.188272 -34.30892 -6.0135345 27.001162 -18.388668 -0.7490885 2.4853964 0.0418057 -22.69859 2.7667482 -6.3124256 6.3880153 6.1946726 23.782644 33.20329 -5.57234 -24.099522 11.259762 -8.4645195 -14.736127 21.142677 -0.8149445 10.190633 21.630585 -12.787204 15.947177 6.20782 19.354374 -2.2084956 3.5579736 -2.0643098 0.9735029 31.593983 7.598346 -16.30162 -19.075544 2.453162 7.334037 -10.884307 -0.03033635 15.662422 6.085333 -7.041241 -1.1697628 12.041349 16.7562 5.4720206 30.225542 0.14536001 -4.2732186 0.3208118 9.265366 10.220307 10.912003 10.634604 5.679281 -9.97017 1.793179 7.1691823 4.4387116 9.250167 -11.100988 2.6427095 -7.758906 5.2007565 -0.22011882 -10.879441 0.9724059 13.339815 -19.396235 3.3748484 -4.951305 -2.926348 -10.695411 20.001019 -7.9002056 -8.801971 18.979208 -13.457882 8.866323 -39.767773 7.334952 -17.021269 -4.3383803 -13.041642 14.411807 8.479431 8.400103 -6.271145 -13.848998 8.174985 -0.29087293 27.321215 -5.254385 -15.644201 -7.829002 -1.3702257 -3.563618 5.407586 -8.82422 4.748918 8.555753 -2.7057297 -0.11452798 -8.787268 26.031872 17.335112 2.6671097 -1.350245 3.2592967 8.123134 -8.653034 18.30996 -14.7962 -16.822107 -10.491093 10.275286 -10.753967 -3.2178614 -10.903445 11.723821 1.6394019 10.496793 -9.727292 21.011572 -7.745745 -12.279524 -3.8083925 3.2210093 4.034864 2.4640238 30.257082 -2.6549559 -4.9412975 17.19293 -9.632914 -10.634219 5.849452 -12.71611 0.957387 20.431536 15.140452 3.8946297 -10.937637 14.504111 13.51408 16.469318 6.0006566 13.31429 -4.996676 11.958207 -7.4147215 3.644651 2.0976927 5.479424 7.73951	1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-) is a 1-(1Z-alkenyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a conjugate base of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
70679165	5.244614 10.438724 3.431836 -15.817649 6.9731855 -15.010485 -4.0760055 12.725174 -10.454437 6.5528283 14.10003 -21.860012 0.73340714 -0.51598036 -3.154205 -9.396652 -7.671602 7.4698105 -24.506296 1.5481128 -16.513254 -13.530209 -3.5170143 -26.219952 -10.300658 17.856092 1.8250204 19.707102 -12.744639 -14.9213085 2.6110976 -11.610549 -4.0378766 13.40883 16.780735 14.994322 -10.826974 30.616413 -8.14246 15.621145 -7.1150913 -18.157585 -4.6547303 -6.01562 -24.063221 0.7074854 -1.3675426 5.521038 -0.94871473 12.644229 18.0529 5.4173923 13.702165 9.339889 14.739637 -15.673541 6.0910077 -0.92734504 -1.7808478 -9.610821 -3.4524229 -25.122526 9.457965 26.481928 10.014551 3.1755357 2.2522807 -3.2246494 4.805413 -5.5419602 -1.3350031 0.9695475 -12.914817 12.935866 -4.8897047 3.2021418 -7.855938 10.735836 3.6866138 7.730032 -15.771166 -3.9226215 0.13499503 13.557655 4.6382985 -4.8916965 12.601039 9.006003 28.772831 -8.825508 0.8892333 10.023754 11.644952 -4.0161786 -0.3135324 3.531999 4.8826485 0.9121161 9.002922 18.131105 13.420129 11.839995 -9.7040825 -3.4392684 -17.972763 6.257551 -0.21363513 3.5660124 8.53311 21.984406 -14.57901 5.7311068 -20.11549 -2.4326525 8.482583 0.7711035 -3.790905 8.738157 13.068821 20.812836 25.48856 9.154732 -20.465757 1.4377486 7.45305 -35.498966 20.357918 28.614489 1.0522783 13.851923 26.137075 -12.997295 -11.850806 10.178846 15.406418 -4.9490347 9.149512 4.8914757 32.335087 -2.8880115 -15.370355 1.7766409 1.6227461 12.202055 27.188353 -33.107723 -7.156886 24.427324 -18.630568 1.9976934 8.403789 -0.8475926 -20.282707 7.575739 -10.022501 8.418589 11.786947 23.766436 31.220633 -1.7453219 -18.467922 7.3025317 -14.73833 -17.818872 17.393923 1.1644952 14.8116865 18.37801 -9.51112 15.289728 9.67099 25.079105 -1.1825273 0.9854577 -6.518802 -4.0779643 35.102097 15.274618 -26.895939 -33.088142 3.0664182 3.6912458 -11.985374 -0.27151752 16.50901 9.728431 -5.7574286 3.0466774 12.09703 20.619081 9.87701 29.435894 -6.4001007 -5.2508597 -0.73967147 2.3607876 0.8484992 14.842818 8.328589 2.229154 -15.133669 -2.2268472 8.1738 7.5683193 7.885795 -13.405418 1.5227337 0.6536011 4.4742503 3.2923431 -5.28598 -4.8588433 6.3404503 -15.64816 -4.572743 2.565941 -14.659355 2.0961754 20.793053 -8.0808525 -7.736612 10.507699 -9.543619 7.4850154 -36.993176 -0.14633083 -12.262451 1.0604687 -13.238721 18.117035 1.8810303 7.4737835 -13.202676 -9.8108835 6.497578 -2.2810175 22.683823 0.28692213 -10.667007 1.5092483 -1.9682671 -4.1595225 8.919189 -8.081366 12.945739 7.614457 2.13038 -5.635324 -7.5885997 14.311948 11.193274 2.792006 0.93252534 7.964895 0.66380495 -5.196503 11.146765 -15.678742 -13.010271 -6.3975425 6.4501567 -11.59265 -1.9955587 -10.164305 15.814062 1.0679113 3.5133386 -12.039281 17.373283 -8.641634 -9.322826 -7.7566886 2.1603923 2.8069985 9.512262 22.678913 -7.1210437 -10.838928 13.5409565 -8.710714 -8.347051 -4.2310205 -8.625721 -1.4793574 21.68463 6.2627697 2.772732 -0.091437176 13.490253 9.620052 19.722929 6.8240643 14.980428 -7.561724 6.99203 -19.4642 3.8056583 4.0350976 10.652415 12.407931	N-(2-hydroxypentacosanoyl)-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
70678916	-3.4235632 6.4894032 -6.780162 -0.34190655 1.1125858 -5.028654 -11.320337 2.7392466 -1.4095037 4.5345144 8.83279 -9.3460455 -0.07890801 10.790856 -2.4415395 -3.574096 10.079572 -0.73977566 -17.02978 7.7888656 -7.642099 -1.0607319 -0.65569323 -7.465197 -2.8805213 -2.556669 0.78652126 7.048182 -0.2537451 -7.4076366 -2.5145025 1.1013716 4.319323 9.570658 0.1331538 3.5424266 9.975355 2.0665662 0.26510507 -2.7871866 -4.5544877 2.020095 2.2711709 -7.0149074 -9.0081415 -3.0813 8.8247175 -6.0537825 -0.6116159 -1.2805401 10.393719 3.7346013 4.8090787 3.6196785 -5.887762 2.1719766 -2.3675141 -9.894296 -6.3906255 -4.210272 3.471743 0.9722076 -0.33630735 2.6815524 -2.5696447 3.3819075 3.6571012 3.8682528 -0.5863691 5.9642873 -1.0222023 4.07572 -3.0654197 -0.23062852 -5.4923496 -2.7632837 -1.0455632 4.579489 14.445187 8.321671 6.4941306 -5.458695 -0.9256629 5.6895504 -0.042405084 -4.8408313 2.4957628 -0.14228818 11.877199 -3.5173354 -7.8172026 -12.0916395 0.60881734 0.49853367 -0.5491601 3.3412254 5.356123 -2.6020575 -8.538415 4.440602 2.1183667 -4.5476446 -3.2671 0.6416751 1.131385 5.03701 3.2610493 -0.40739748 -2.033624 8.25939 -4.632628 -1.5059365 -2.1434731 -6.063277 4.491885 -4.4269977 -0.2842854 2.0092988 1.3392649 7.442886 4.7399297 -8.499617 -7.453602 -2.229927 5.0678387 -6.8911724 12.448832 7.79794 2.5645876 7.0514064 8.779924 -4.580562 -14.580496 5.929558 12.391379 4.778615 -0.2425027 -4.520717 3.165127 8.229283 -0.5660543 1.087729 5.5626445 6.4468203 12.244478 -10.466079 -9.687571 8.969381 -8.919015 1.0383663 7.027432 -9.291003 -10.263424 4.803833 -2.62309 -3.3016737 5.886246 5.065684 -0.8514444 -6.7216606 1.1433609 -3.1909177 -7.461152 0.28432554 1.196028 -8.575202 17.9913 3.2689106 -6.517737 -6.4944267 -4.0782423 -2.4228137 14.336962 -3.0476525 9.650843 -8.364686 7.8933225 -0.67150235 -5.203635 4.2068095 10.959936 0.83225495 -3.053624 -4.796417 8.18568 -0.77926797 -13.654766 5.1690574 2.906961 1.8264877 17.294884 -0.38210145 -2.1941152 -7.746048 -3.4522974 -2.6379693 3.8978045 -2.1479392 -0.4806075 3.0433621 5.1778874 -6.849294 0.8052905 2.2583227 -0.70865995 3.5759115 -0.21170124 -6.422694 9.815783 3.6843808 -2.6625168 11.75017 4.0449123 6.0413976 12.000894 5.250317 -4.584429 8.428461 -6.2182 -1.2513502 8.026127 -13.875357 -10.073817 -7.8232064 -9.89682 0.32649803 5.0194764 -5.733402 4.1151853 -2.3818593 4.532077 17.933523 1.2473159 -3.2620518 -3.498438 3.8807852 -3.2802444 3.6716704 2.9973383 -2.5167496 3.4033468 -7.6537642 -6.7350645 6.801852 -3.5236735 -4.1515694 9.775034 4.427838 -10.656539 1.871771 5.8173428 10.456754 12.579273 -0.42416602 -10.598861 3.3915274 4.7975564 -9.067126 3.597874 -9.178074 -3.3161469 -1.2775594 -8.721518 2.4844851 -9.377987 -4.7182446 1.5483309 2.6942065 3.6682553 2.0137024 6.8373585 -2.7107873 4.3503995 13.262091 17.38745 -8.381837 4.8527656 8.373292 -2.8080373 -4.5581408 -13.321023 -7.995648 -12.254453 7.118141 5.130735 -2.19914 -2.002275 -4.925657 2.900687 2.186872 5.864033 2.457574 12.330074 -4.5936275 4.424701 -10.831603 2.375 8.839958 3.8049865 6.787494	N-desmethylenzalutamide is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a nitrile, a thiocarbonyl compound, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
9552079	-1.8552872 8.568649 -9.835676 -6.766982 6.376342 -10.901059 -16.344385 4.131655 -13.619031 8.031985 9.680053 -15.61229 4.2903395 -3.4898195 0.44838184 -4.286312 2.286653 -0.7404027 -20.190296 4.9911575 -6.961209 -0.20853955 -0.6958382 -12.160144 1.219058 1.9366182 -2.7511487 10.782369 -8.485041 -12.06671 -3.4534087 -0.96136177 3.9805717 8.60224 0.6421897 4.7668486 -5.5990024 6.5982513 3.9076948 5.1718864 -9.167708 0.1286332 -2.5971408 -2.9493675 -10.769209 -6.22952 5.0083685 -7.9590077 -8.069476 5.9410267 7.6853743 3.0036304 6.2464595 4.5272512 2.9877605 -1.6698616 -6.020633 -4.651014 -8.795203 -3.4502373 4.23549 -3.168022 3.5273676 5.134756 -1.8281503 7.2213893 3.7230568 4.2656007 -5.0643077 4.824193 6.2189107 6.437191 -9.88389 2.6545415 -6.1162977 -1.7887645 -3.21012 1.8640362 8.432466 15.392841 -3.8588738 -8.46208 -9.140724 8.469172 -0.9137868 -3.8122954 1.6255189 3.4082165 13.714795 -2.2444365 -2.51429 -2.5940657 -3.996247 5.923095 0.33284006 0.55882025 -2.1036553 -6.2756357 -5.8837643 6.488842 3.0341487 1.5815828 -10.087013 -3.2618718 4.1594706 -0.91675866 4.5658545 -4.1944246 0.13510631 9.542842 -9.593267 -0.8748411 -9.404041 -1.9617803 8.147268 -6.270869 8.477555 3.2495356 -1.5637662 9.710066 3.7155979 -8.104494 -6.2258906 -1.4726924 7.5919876 -7.8618364 10.215775 13.738833 4.05173 4.2048874 13.527629 -4.9773617 -6.105328 9.776169 3.8644109 -4.0583134 -4.9731174 -3.2660034 8.858877 1.7340823 -1.6670402 -4.2481794 4.402702 2.4538 15.442642 -12.797981 -8.0268345 12.113155 -15.212292 0.2615226 11.756144 -4.421298 -4.8627305 0.6259534 -0.7160002 -0.11145268 8.434394 4.923255 5.39405 -5.9167514 -6.567601 -3.4806113 -8.287943 -4.943359 10.78262 -6.6338053 19.168253 8.427499 -4.7371025 -4.341632 -5.1353693 0.64869076 6.8394237 -1.3564049 6.196058 -7.7200823 11.693799 0.6498212 -14.744066 -10.725403 11.112105 -0.76107824 -6.947858 -4.3370843 9.901415 6.3330374 -9.93463 -0.7023326 2.1468296 4.8730235 19.150818 4.0686026 -0.9973466 -2.7424865 -12.6013775 1.1620116 5.2008824 0.8746959 3.972078 -3.9958663 -3.9702103 -18.24478 2.689671 4.0403395 2.5794106 -2.0622234 2.0672176 1.1323627 9.27836 3.8090768 -7.2683144 12.484086 7.095155 -2.0826705 8.377562 3.761909 -7.1777554 1.8650314 2.5616784 -1.4032843 4.4088 -11.354797 -9.298796 -0.9378462 -15.699432 7.392699 3.7391925 -13.265388 -4.7747393 1.856366 -2.0576816 8.269563 -3.884211 -3.9217913 -3.6138575 7.619461 4.041404 -0.65144736 1.1624877 -0.45630407 4.336085 -6.0488954 -1.111145 2.5823143 -4.636454 -4.276912 10.027006 -1.8838246 -2.5979078 9.336879 6.677204 4.6102576 2.6553555 3.3400645 -5.5514803 5.1321516 6.9553056 -8.103262 0.11291352 -9.058003 1.7420704 -6.0605474 -4.948056 0.5885745 -3.1418664 -1.5663905 -2.3088095 7.9744263 4.037847 3.1215727 -6.997493 -2.6612508 5.182424 8.793669 8.434066 -5.5903416 1.6858886 7.9268165 2.8716276 1.6118069 -10.502886 -14.314768 -3.888279 2.140407 6.9408116 -1.0426487 7.639138 -3.030518 2.5188274 -4.0952334 5.771395 -0.7021624 5.2703238 -3.3888905 6.608765 -5.5244474 5.76309 7.0533185 3.7309196 7.072932	Chlorhexidine is a bisbiguanide compound with a structure consisting of two (p-chlorophenyl)guanide units linked by a hexamethylene bridge. It has a role as an antiinfective agent and an antibacterial agent. It is a member of biguanides and a member of monochlorobenzenes. It derives from a biguanide.
77487	-0.6140015 1.6861547 -0.39480948 -1.7798358 -1.6296359 -2.9908426 -0.65626204 0.50713515 -0.5633668 0.7517402 0.9851713 -2.0416555 0.45440936 0.15560368 -0.45557302 -1.8032405 2.259679 0.07458465 -3.268108 2.050443 -0.5384145 -1.5013946 0.033532098 -2.3275306 -0.9965085 -0.2241017 0.5093712 2.1918147 -1.417275 -2.6423166 -0.80030847 -1.5163165 0.5947193 3.3762295 1.0853589 1.9942591 -0.8986557 3.105161 1.1182277 2.8297398 -1.1057444 1.2041978 0.00087445974 -1.2989298 -2.844391 -0.5474917 -0.22425842 0.71233094 -0.5177883 2.1896577 1.9225655 0.20030463 1.3010582 2.6790657 1.1278464 0.48216635 0.47882894 -1.0845318 -0.5934733 -1.2079437 -0.14291705 -2.295892 0.46266618 2.839803 -1.5201471 -0.05030793 1.2190968 0.569513 2.2254822 0.4195798 0.94727266 2.3649032 -2.1027246 0.6013654 -0.91966 -1.7104982 -2.7300222 1.5393023 0.5267941 1.9924556 -1.5608535 -2.5591013 -1.2105708 1.7154716 1.6190002 -0.77834386 -1.2844181 1.238728 2.096253 -0.96131414 -0.60934466 1.5682406 1.2540963 2.1937964 0.27130368 0.5345861 1.3004125 -0.6199398 0.43836746 -0.94530535 0.63205737 -1.1789546 -2.1551745 -2.0624616 -1.7800272 0.9563196 -0.7918827 -2.272364 0.113156825 2.2643852 -0.95122015 -0.4757241 -2.7871041 -0.2542569 -0.36778697 0.27556986 0.8441504 1.2049977 0.036976825 1.1483922 1.7103297 0.080604665 -1.0022385 -0.81514156 0.9790852 -3.0323951 2.7063584 1.7950298 -0.14373562 1.6442688 2.324245 -0.33747634 -2.2031066 1.9060111 2.2647314 0.35812584 0.032654703 1.3287454 5.3393936 1.783231 -1.5462636 -0.0059227645 -1.1433227 1.4401677 3.4350355 -4.5538383 -1.7676709 2.0241742 -1.9794558 1.4691337 0.65500003 -0.111492015 -3.5413396 0.9880176 -0.15858856 0.9158859 2.8840177 2.6019876 4.532103 -1.5384884 -5.449196 0.44520098 -0.9201484 -1.7318327 0.9659362 -2.0305285 4.159748 2.8269298 -3.1623824 1.432828 1.65294 1.9641857 0.6871543 1.3044678 -0.10068457 -0.40301386 4.1369367 2.8721857 -1.9661005 -2.286856 1.9727073 -1.0993507 -2.2108924 1.4085976 2.2470007 0.61160946 -2.771293 1.1154213 0.6163259 1.9328539 2.105868 2.5307379 1.319447 -1.2177013 -0.841827 -0.15603292 3.030671 1.5853922 0.9870631 -0.24575022 -2.7110853 0.43431288 1.1666323 2.8156536 -0.6048482 -0.7343943 1.2019916 1.5551636 1.1963471 2.1708446 -0.3312815 0.71320677 0.25989175 -2.3650572 2.2687895 -0.5020515 -2.7562108 -1.107047 2.8850067 0.34505546 -0.06704351 2.020288 -2.3752108 2.7442236 -3.852642 0.59092146 -0.05730191 2.6756825 -2.042282 0.27936494 1.4683266 1.0739446 -2.4251442 -2.2651715 0.5138843 1.534954 2.4747584 -0.2521802 -1.9078048 -0.593172 0.19485848 0.7906839 -0.50346136 -0.10353424 -0.05540205 -2.125089 0.6255051 -0.008570131 -1.6060153 0.18853064 2.4616413 -0.19482785 -1.4263418 -0.7565538 0.55015767 -0.052190274 2.2694285 -1.18161 -0.69582593 -1.5090697 0.5112021 -3.036178 -0.27925646 -0.111807376 0.45547017 0.35114518 0.2201187 -0.81053674 1.2292199 -1.7374098 -1.3946174 -0.030913055 2.9699616 2.384712 1.288683 1.5655506 -1.0480776 -0.9560885 -0.24067101 -0.6655506 -3.5324812 0.99604243 -0.20014793 -0.35825047 1.9503026 -0.16855831 1.1688612 -0.9421719 2.3718255 -0.3395191 4.037567 -0.42528296 2.9814544 -1.1255343 0.019491743 -2.6024644 0.6396386 -0.54630095 2.425268 2.8228896	Monomethyl succinate is a dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester. It is a dicarboxylic acid monoester and a hemisuccinate.
32176	-2.5731103 2.387817 -1.0865593 -2.1693363 0.71970046 -5.7334423 -3.7893183 2.3282387 -2.717559 1.7178246 4.0493846 -6.1386194 1.247427 6.088709 3.7219958 -1.1912017 2.0587716 0.47936437 -6.7487583 3.5625935 -3.810163 -2.1670845 1.2536367 -5.7846127 1.1252517 0.04128021 -1.4371921 5.9086657 -2.9803839 -3.413096 -0.6521976 -1.6492893 3.3355646 3.2219746 -1.2340007 3.8574948 0.57572764 2.5247288 0.6836209 1.769838 -2.309826 2.7403316 1.0624621 -4.019709 -0.6921133 -2.7818496 5.91586 -3.17842 -0.2552598 3.148786 4.212248 0.0147943795 2.8747556 3.3479118 -0.66783917 -0.07470009 -3.00611 -3.5254245 -2.7276998 -0.45707476 -1.944041 -1.3266102 -1.6303754 1.9681821 -1.4259286 -0.35518378 -0.058441676 -0.24854395 0.23122922 2.1153717 1.149203 1.6184589 -0.7745414 1.4755944 -1.8269138 -1.4476124 -3.985735 4.7641587 4.0744247 5.0591717 1.4311861 -3.344174 0.5199182 -0.56116146 0.45352256 -0.7365665 -0.93505 -0.80641794 5.2718077 -2.300616 -1.6860747 -3.6231318 -0.18637775 0.8181898 1.7509828 0.71152747 0.8442268 -0.33122838 -3.9400754 -0.25777233 -2.1710446 -3.556093 -4.0010877 -2.3330834 1.6263115 1.1117316 0.12568167 -5.2001467 1.4838667 2.0704777 -2.4952009 -2.3015883 -4.1673117 -1.7692729 4.1129494 -2.062828 3.4654846 0.7226062 0.72614723 3.718068 1.5327308 -0.57515895 -3.3962073 -1.2586856 5.5231576 -5.0797386 3.3169262 5.449686 -0.99894667 0.7499588 3.6176515 1.1240664 -5.099287 0.38967258 4.942566 2.9167671 -1.8863568 -2.398874 2.8739104 3.5609977 -2.7410364 -0.18703744 -1.2254837 2.9264793 7.4458194 -5.5916886 -1.5609163 0.7543354 -4.507788 2.5189679 6.7103314 -3.6386027 -8.90616 1.2740145 -1.9307886 1.5286967 3.5476298 0.661724 2.1040332 -5.1475487 -2.9577332 -0.82201 -2.3186097 -2.270091 5.1466393 -3.1927664 7.379809 3.2531357 -2.642086 -1.8460314 0.9080384 -0.20425445 4.5714893 -0.39210102 2.5343928 -2.4517207 4.259583 0.64104676 -4.547924 -0.4790964 6.1357727 -0.69989663 -4.787531 -1.0015199 4.2476277 0.5212836 -5.7024984 1.7208141 -1.6545072 0.930648 5.975407 -1.7557464 0.7283007 -1.4892805 -3.7983723 -1.1035328 2.6105468 0.32194895 -0.3272552 -1.8741137 -0.45668018 -5.854498 1.4059454 2.1868105 -0.5893714 0.9364818 0.0736011 -0.8020255 4.438636 3.2304807 -1.3277558 4.5913215 1.2661438 -0.16572239 4.6236343 1.1397778 -3.1838884 1.9501485 0.77960396 -2.164944 2.0690603 -5.3184137 -6.1036406 -0.83036464 -5.6252575 0.7896379 4.62167 -0.20392896 -0.232663 -2.6985488 2.2116592 7.320685 0.16153795 -3.1737304 -2.1816838 0.55376494 -0.5740754 0.8153113 0.6376501 -0.53248656 0.6244097 -2.9217343 -2.1257021 0.19627644 -0.4880245 -2.6313598 2.8509266 0.059079338 -4.073907 0.9322312 1.7485685 3.8867624 2.5914712 -0.9277735 -3.7285545 0.01514855 3.0848277 -2.6479905 0.22758093 -5.2873406 -0.8126546 -3.8277166 -3.4069955 3.0690126 -5.199402 -0.029113114 -1.3423951 -0.10118048 0.46222588 2.6852229 0.7586689 -1.4661288 1.7383027 6.814164 7.760602 -2.759438 1.721757 3.791288 0.12435009 -0.5342979 -6.3023767 -5.268505 -3.35693 5.004666 3.6886947 -2.876378 3.9598894 -0.6941645 4.7456274 -0.8341916 3.0892305 -0.018532244 5.4400315 -2.378908 1.2106768 -3.4374363 0.7186058 -0.41762307 2.1303194 4.285558	(6-methoxy-2-naphthyl)acetic acid is a monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite and a xenobiotic metabolite. It is a monocarboxylic acid and a methoxynaphthalene. It derives from a 2-naphthylacetic acid.
72193823	11.019433 22.33584 8.337495 -13.467619 7.234649 -26.302315 -7.545409 19.480003 -0.13665974 17.057878 23.279213 -18.365992 1.6553088 5.6096354 5.3737183 -14.081823 5.475913 5.066388 -37.188404 10.908004 -23.217995 -19.212587 -17.286013 -26.462517 -19.422964 13.634307 5.304783 25.343954 -13.0574 -19.05163 -0.5175988 -5.927524 1.0178353 19.28557 26.689415 13.112079 0.9198297 28.343504 -1.7107384 10.110879 -13.043391 -9.156059 -4.773741 -9.591591 -23.614576 2.7403352 6.1143117 1.4237096 -5.257442 10.524695 27.81157 2.208856 18.451347 14.395317 20.633966 -12.306381 2.6275842 -2.448824 -7.789339 -14.683164 4.6308866 -18.92047 7.966544 22.809704 2.7857888 0.21985057 6.918067 0.3897019 8.833721 -3.2476425 1.6772504 4.5663095 -22.728308 11.097803 -3.8135865 3.9200606 -19.531807 12.702378 8.623333 6.7805114 -13.629009 -10.794205 -0.18422276 14.126368 3.6941395 -2.5130367 12.988394 9.3540945 24.841806 -14.466909 -1.6097925 4.4986777 12.586854 0.75402397 -8.240154 -1.6375384 15.2539015 -1.8025081 9.5681505 9.772782 13.725425 11.978029 -14.281682 -1.4256386 -9.716078 2.3459551 2.6819804 -1.6113629 11.986702 27.698303 -21.947702 0.042158768 -19.6515 -5.295806 15.649766 0.037730202 -6.5412807 4.2473845 19.459309 21.11618 30.018702 -0.92771393 -25.51841 -0.44415075 16.287579 -37.271473 33.3118 25.03505 -2.8388762 26.557985 21.507996 -7.8282557 -19.813482 20.526825 29.203674 -1.4527597 12.263687 0.948624 35.434177 15.796594 -5.0454483 -4.6770234 5.277057 19.63643 33.57232 -34.743565 -8.589901 34.49636 -28.725037 1.9678837 15.009712 0.6868341 -27.594938 3.773546 -8.91987 7.031822 19.122316 27.45128 33.712383 -11.531105 -21.219698 6.3034577 -22.997334 -16.25797 16.750427 -10.308187 28.315948 20.40266 -21.390379 4.866933 9.500785 19.082075 8.883004 -5.4003525 -0.48241374 -6.8020415 32.835606 12.097967 -8.013658 -14.485078 2.3026764 1.1711137 -10.244858 -2.8364093 16.954147 4.02363 -5.1600575 -3.3820932 7.3054137 6.631159 14.798468 22.86021 0.19024123 -3.7297118 -6.493279 7.3631444 4.9690714 0.80089206 2.3120215 0.62467384 -12.972593 -10.274474 13.451046 18.373 3.9439511 -2.9571579 3.5789394 -4.3133936 14.009549 11.688013 -2.505307 3.4639673 5.6401362 -5.1942916 0.62754834 7.501983 -7.7058735 4.214029 19.235634 -3.5693393 -5.317861 -1.2837958 -13.724313 10.651521 -30.692312 -7.127045 -8.61012 -1.609399 -3.490273 4.2283216 -0.941118 14.604565 -8.507792 -10.16872 2.2772303 1.3273429 26.748663 -6.3241453 -5.935342 -5.5104637 5.4845386 -3.0419006 1.2940433 -9.420736 13.788962 3.9160278 4.299922 -7.4334316 -6.8341227 8.228712 18.766516 6.291926 5.2766547 2.094105 -0.7268099 4.572846 11.28689 -24.709248 -10.880225 -8.636106 0.8090719 -12.211243 -4.8148346 -6.843341 10.600885 -3.1812136 8.091741 -1.1038661 16.256315 -8.507997 -4.8532715 2.381448 14.572627 1.4931598 19.876812 15.135848 -2.8999426 -14.416496 7.470808 -0.87561715 -2.7948725 -5.5012083 -12.567071 -1.1043999 19.653667 -3.0323298 0.9653673 -9.472702 12.9004965 2.1352525 21.751202 3.1081426 17.62322 -5.9853773 7.59114 -19.337938 1.6074265 9.559013 7.8984494 10.69416	(2E,13Z)-docosadienoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-docosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z)-docosadienoyl-CoA.
53481360	6.253245 9.632231 4.4427032 -13.100205 7.712366 -10.2921505 -4.6811037 10.864721 -10.288307 7.604774 14.307814 -15.903359 3.236987 -0.60378814 -1.5207454 -9.522315 -3.7144485 9.136615 -21.214296 0.6878072 -11.205488 -11.036654 -2.0619404 -22.037281 -8.599093 15.675188 0.78902406 17.581644 -11.235915 -13.98146 1.0854158 -10.280233 -2.909653 11.336003 15.468207 13.079319 -8.224665 28.067263 -4.6153007 12.783277 -5.1299906 -16.56286 -3.4896276 -5.32949 -20.584196 2.4577446 -0.6197194 3.9239151 -1.2088785 8.824234 15.84036 4.672871 13.825774 8.264906 12.196822 -14.786296 3.3494422 -1.7059338 -1.497684 -8.864347 -1.3506676 -20.492 6.0923753 23.220453 9.889383 2.8954563 0.66217464 -4.253334 7.087143 -6.3173327 -0.5927334 -1.5454838 -10.707987 11.145204 -2.963489 3.8655322 -6.7455134 10.46339 3.390426 5.0257626 -12.592411 -3.0561576 0.7276167 12.9782715 2.7209215 -1.9703691 9.341071 6.833815 24.16519 -9.36962 1.7778575 10.819644 12.592485 -3.747988 -1.4386735 1.3990415 5.7894707 0.28225726 10.522826 14.560372 10.823027 10.199703 -8.374651 -1.4946625 -17.73778 7.383261 2.038485 -0.19853906 8.963995 20.128439 -13.074773 6.860351 -18.621912 -3.5593743 6.6456766 2.909234 -4.7334633 7.668362 11.552363 17.582901 24.039366 5.8857517 -14.441513 0.79995704 8.554148 -33.823235 18.127592 24.783411 1.0175648 15.6124735 21.593071 -12.818455 -9.324999 9.023371 13.791945 -3.7277038 9.252808 3.994458 27.85265 0.083463 -11.83463 2.6436334 2.2515101 9.881887 23.42695 -28.648113 -6.1732564 22.932957 -17.697905 1.870512 6.908849 -0.20327277 -18.066782 5.3927298 -9.958749 7.9823647 9.381967 20.99404 29.513208 -2.5974376 -18.403027 7.6192117 -13.337861 -14.620491 17.116783 0.16284816 10.630214 18.442272 -9.64648 14.588215 10.856676 20.841763 -0.82463676 2.3453853 -4.6746492 -1.7853132 31.009863 11.014087 -21.15403 -25.21408 2.3244436 4.339202 -9.798334 -1.3834126 14.852701 8.590361 -5.6137924 1.8400011 8.94147 16.187935 7.853199 26.351728 -5.2467284 -3.774777 -0.3636541 2.704345 1.5943652 12.69508 7.932755 2.929959 -13.124764 -2.5099425 6.929235 5.7633877 6.3337603 -11.153024 0.8589334 -0.36337042 3.0828462 2.7645655 -7.906344 -2.2611809 7.60137 -15.692459 -2.0059993 0.6013436 -11.218423 -0.2178914 18.537674 -6.867729 -6.7053394 11.695241 -9.758544 7.0405345 -32.46752 0.7007987 -11.193722 -0.73093957 -9.761477 13.192432 2.5915952 5.393265 -10.384597 -9.681809 4.505586 -0.037650883 21.13759 -0.6354206 -10.205008 0.40880996 -1.1966501 -4.2754874 7.2130895 -7.1115007 9.024279 6.5387807 2.6876383 -4.080025 -6.0834928 14.912432 9.960788 2.097592 1.2196572 4.68779 2.467844 -5.4395 11.483017 -13.711073 -12.782927 -9.329131 6.2500978 -10.719657 -2.6967597 -9.732551 14.598951 0.20724432 2.9609778 -11.30636 15.554863 -6.967095 -9.903562 -5.4704833 4.726713 2.6494207 5.420665 21.281963 -6.6060143 -9.247055 13.052597 -8.016242 -6.902825 -2.448154 -7.667949 -2.4545927 17.530886 6.999908 4.587223 -2.5338461 11.81051 9.023343 17.557928 5.891733 12.122444 -4.0936875 9.102259 -14.157946 4.113739 4.909408 8.442494 10.559033	N-[(11Z)-octadecenoyl]sphinganine-1-phosphocholine is an N-octadecenoylsphinganine-1-phosphocholine obtained by formal condensation of the carboxy group of (11Z)-octadecenoic acid with the amino group of sphinganine-1-phosphocholine. It has a role as a mouse metabolite and a rat metabolite. It derives from a cis-vaccenic acid.
346152	1.1040314 2.5044858 0.51973015 -5.5485063 1.568578 -3.5563693 -1.3780197 4.8164873 -4.0629387 2.369726 3.0860388 -5.659781 1.4248042 -3.8856242 -1.3378747 -4.1000347 -0.20763996 2.5729175 -6.318469 0.8800716 -4.3364005 -4.4272923 -0.42001557 -9.545638 -1.0737205 5.262835 2.242317 4.536351 -4.381001 -5.500108 -0.14351447 -3.7298038 0.3694827 5.442932 3.1984818 4.939689 -2.5005217 9.992021 -0.5327469 7.0349154 -3.034618 -4.6029515 -0.051958412 -1.2308775 -7.6619344 0.20237255 -1.4036015 1.9510053 -0.86125565 4.86437 4.7311945 2.8586416 3.806076 4.960023 3.3052366 -3.9564056 2.2432969 -0.88320494 0.5651007 -2.6679149 -0.58824253 -6.403451 2.3938572 7.4714236 2.5128129 0.79334694 0.3674428 -0.55470324 2.0819697 -0.47905138 0.58607775 -0.04840539 -4.1164064 3.5654275 -1.7052815 -0.8134444 -1.2656261 2.3629925 0.70422226 1.234389 -4.9481072 -3.416554 -0.867506 5.3061147 2.3680608 -1.2709788 0.5679574 2.6024532 6.9411297 -3.3974516 1.2454621 4.6100316 3.091254 1.5940456 1.0114183 -0.429182 1.502738 -1.1684774 2.3847494 3.8160908 3.1779847 2.8566887 -3.9663398 -0.9950328 -4.8788323 2.748295 -0.17585763 0.22461525 1.3623723 6.2878327 -3.8403707 2.9997344 -5.423539 -1.0253131 0.6649891 -1.2429757 0.13342258 3.4074895 2.3308494 6.3886704 6.5874224 1.6823871 -4.392024 -1.0729396 2.2721684 -8.320384 5.1862674 6.6605935 0.6324636 4.4230227 7.792549 -3.3910463 -3.0883381 3.5448437 4.927034 -1.6152834 2.192271 1.7211404 11.09943 0.21898717 -3.620791 0.12934113 0.48919034 4.456863 7.417251 -10.46044 -3.6276937 6.889806 -5.3999496 1.4605627 2.5342572 -0.75047886 -4.5179114 2.1607773 -3.3552601 1.7364771 5.811279 6.7794666 9.680784 -1.2643533 -8.666301 1.095367 -4.3030014 -4.991626 4.7197676 -1.4552734 5.4188776 6.1287184 -4.673347 4.000615 1.856526 5.1483 0.4159528 1.4004254 -1.2812103 -0.63679886 9.504618 4.9186263 -8.532808 -8.700838 2.6492815 -0.046531215 -3.9891944 2.438672 5.7420874 3.624838 -2.3552232 0.48674983 2.7441494 6.0517683 3.1777315 7.883994 -1.3355372 -0.9070134 -1.4504681 0.7961485 1.9233409 5.1287003 3.525316 -0.0154749155 -5.57649 -1.123643 2.201 3.8439205 -0.9398735 -4.919528 1.6000652 1.463197 0.72524095 1.8670324 -1.9939722 0.19926444 3.410469 -5.864785 2.384152 -0.46962458 -6.734064 -2.3414695 5.2616167 -1.6719859 -1.9050128 5.3403606 -4.5330725 4.0366054 -10.970514 1.7274959 -2.5596395 2.110674 -5.3789215 3.930989 -0.5395193 0.87530553 -5.5746174 -3.9317968 0.712243 1.4235275 6.908195 0.4768266 -2.6375594 1.043319 0.514386 -1.3893757 1.223085 -0.66852725 2.1223395 -0.059314206 2.1039665 -1.7607412 -3.54936 4.011674 6.0455737 -0.2613526 -1.5148165 1.2563303 -0.29575193 -2.1066203 5.57424 -4.277224 -3.6901755 -3.91885 1.440715 -5.5740824 -1.0907747 -2.4072907 2.644516 0.16349176 1.0554392 -3.3132844 5.617524 -2.8314426 -3.660449 -1.576367 3.1006935 3.1561646 1.294726 4.7584853 -3.714126 -2.385015 2.7904415 -2.5283418 -4.6744776 0.1266645 -0.31976876 -1.6955696 5.903984 1.8009533 1.2899573 -0.046802647 4.8812037 1.9176788 8.0069895 -0.15754193 4.9087286 -0.030648753 1.3118831 -6.569997 3.8406067 -0.09225964 4.4087358 4.3129225	N-dodecanoylglycine is an N-acylglycine with an acyl group that is lauroyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate.
134160331	-2.074411 5.0673585 0.37335303 -3.045482 4.00706 -3.800495 -8.752952 2.5767345 -8.785353 4.9389577 6.3742905 -8.3843355 1.8568466 7.4166117 4.416357 -3.6591809 3.8390996 1.8789767 -10.624408 4.1557364 -5.2298584 -1.7027559 0.53186023 -11.261802 -1.1327336 4.2714634 -1.5610064 9.89832 -3.5664194 -6.19685 0.43192947 -1.8940921 0.3178285 5.46327 0.79389334 4.5282774 0.18845347 8.812854 -1.191565 0.26324448 -3.9332364 -1.4170454 0.49447876 -6.2631044 -3.1793132 -3.230131 6.76878 -5.464437 0.76479846 4.599813 6.100841 -0.5160643 3.3426518 3.8333611 -1.3897835 -2.3603358 0.022157885 -5.758381 -5.114064 -2.4833999 -4.56529 -3.0323691 0.2754324 8.213215 3.8602986 0.42199838 -1.6509666 -3.0372536 0.5300247 2.6721113 -0.6957922 0.39901984 -4.572116 4.127448 -2.6421556 -0.6471467 -1.9207697 8.298146 6.998719 6.2488046 -0.5187874 -1.9423311 0.21533027 1.4436381 -0.5982647 -1.3881238 2.6918626 -0.9424294 11.9409275 -1.6607828 -0.52421945 -0.91968524 0.4054049 -1.4629669 1.4575629 2.0543416 -0.13368234 -0.5786665 0.3147143 2.7674577 -0.6465112 -2.6722138 -5.19776 -2.4548194 -0.39485514 4.834878 4.175783 -5.6384177 1.4422985 6.2054763 -4.6538277 -2.7718751 -10.275335 -3.8633 6.4151745 -3.5187573 3.6752403 4.1787405 -0.015769124 7.187881 5.6389217 0.9003971 -5.9702063 -0.59364367 8.64564 -12.796672 7.535783 7.5985117 1.0319567 4.5279245 10.268288 -2.7308042 -9.117461 5.269738 8.668061 4.2975793 -2.0326445 -2.7209058 5.9908466 3.8207934 -8.119735 0.97210145 -0.82845587 2.0710375 9.127062 -10.553741 -1.3501124 2.949821 -7.839767 5.6885524 8.927381 -5.312441 -11.463654 2.986162 -5.299381 1.4273028 5.9412665 2.0029778 6.6346726 -7.131716 -6.0650096 -0.22446992 -6.4723024 -4.9100146 9.573301 -1.7087996 9.556562 7.753929 -3.5611851 0.45633817 2.9228508 2.7927072 5.598991 0.98003405 2.8605647 -5.003002 8.982832 3.5144784 -14.071106 -5.8407474 8.269391 0.02581565 -7.7568226 -1.7191912 7.5521975 1.2649196 -6.016241 5.825702 -0.32252225 3.0615778 5.8681893 1.1357132 -2.117267 -0.54904145 -2.7379854 -2.019421 1.1617502 1.5760374 1.2423837 0.31655133 0.23393622 -8.94548 1.6003135 2.864805 0.9965795 -2.1160212 -0.43702847 0.2893923 2.7899125 4.055199 -4.5234056 7.200805 6.1740704 -3.1620786 5.306915 1.3028778 -5.551311 4.1090593 1.8133988 -3.2283034 2.1463985 -7.555206 -7.396732 0.052239507 -12.422481 -0.5910023 5.711999 -1.8030182 -0.18834922 -3.9327846 1.9759991 8.367155 -1.4277726 -4.8503423 -0.8262633 3.974805 0.30633426 0.15983921 0.72439826 1.6218972 0.6503794 -3.3181546 -0.21874276 -0.9488095 0.7907857 -3.0203242 5.3893557 -0.9221295 -5.295238 4.4710774 2.797734 4.752826 6.3512974 0.71200335 -4.97373 -3.1625109 4.3655734 -6.5173416 -1.0012335 -7.672703 1.9879379 -3.5290754 -5.333919 1.0638082 -0.48666707 1.3729167 -1.0372338 -0.99745834 2.8717308 4.8754683 0.31387928 -3.8461425 3.6874015 5.5862517 12.916439 -2.2796493 -0.71442413 2.945961 3.4645257 -1.5116646 -8.987175 -9.304784 -7.576366 4.66298 8.090539 0.23836836 9.047474 -2.463978 5.6193767 -0.35027036 2.8975716 3.248995 8.792107 -3.413091 4.8108377 -7.0024686 1.7271897 1.3923565 2.4463797 6.6648607	N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine hydrochloride is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has a role as an antipsychotic agent and a receptor modulator. It is an aromatic ether, a member of methoxybenzenes, a tertiary amino compound and a hydrochloride.
5283080	2.9082365 6.1363516 -0.060862094 -4.199751 -0.42116487 -6.2752185 -3.2492878 3.440068 -2.6534388 5.594225 3.7487395 -7.2008114 -2.2231097 2.292603 0.15157467 -0.31915814 3.149553 1.4759815 -11.152408 3.211667 -4.5867662 -7.629728 -2.5550442 -8.934256 -4.3317666 6.9701986 2.9175768 10.151568 -2.2488055 -5.494586 0.15326816 -4.315237 -0.64410937 6.7211 10.24467 4.437215 -2.8744798 9.316378 -3.2917778 3.74193 -4.164715 -4.1920614 1.6053976 -0.7104291 -8.088972 0.87132066 -0.9181223 3.36541 -0.802627 8.010191 5.0053096 0.7865114 6.557687 3.2401285 4.93027 -3.321039 0.8725635 2.2815948 -0.38999975 -3.113638 2.1375353 -9.193442 2.2252069 11.023958 1.2733325 -2.4247606 1.5840498 0.6871838 2.6275027 -6.36515 1.023181 2.4087114 -6.2561564 2.9158542 0.55543464 -0.3608203 -4.4511166 8.224211 2.8465288 1.9443184 -5.4475727 -3.5367792 1.7551486 6.3360844 2.616196 -3.0253875 3.3301108 1.1698476 9.586369 -5.8356857 1.8792044 3.487856 5.1429844 -1.8250611 -1.0441936 0.71105707 0.15605998 -0.31077373 1.2901018 -0.119068116 4.0651793 1.2296596 -7.3543835 -3.077859 -0.40023 4.728213 -3.0728989 0.85662943 1.6303079 7.9380965 -5.3198504 0.6223068 -5.39516 -2.3772175 3.2991164 -3.1158283 -2.0751467 6.3378215 6.0903826 7.2400966 8.68939 2.3947692 -4.1364446 -1.0071363 4.3141766 -13.555455 8.158622 9.857854 -6.55378 6.7793036 8.105934 -2.5597038 -7.4620166 4.35303 9.955852 -1.4047434 3.8254104 2.2111094 12.691603 4.6388764 -4.888322 -0.20560691 0.71721923 5.552533 9.611973 -10.965755 -4.9353385 9.1822605 -7.849481 2.7624693 2.307161 0.5790626 -10.257724 1.4017596 -2.1879106 2.4285722 8.657839 8.859864 13.47627 -3.9293725 -13.964825 1.886225 -4.1803303 -5.277604 3.5588737 -1.1810004 9.294648 7.596643 -6.7915697 4.1170974 2.5498207 7.7645583 1.1744777 1.4057322 -1.7731974 0.58338195 11.105403 7.776419 -6.8058567 -5.874873 0.7969448 1.0626839 -7.517747 1.4859459 6.6511602 2.127639 -1.3099263 -2.4432044 3.973544 6.24101 3.714664 10.779827 -0.49265063 -1.1436739 -0.02946927 5.745242 3.987297 5.549029 4.2145505 2.5962667 -1.46187 -0.07299208 3.8916087 4.682664 3.747063 -3.8453355 0.5899013 -2.5078068 1.1915393 1.8784865 0.5036121 1.5508108 1.384997 -8.05434 1.4487724 -0.03623596 -3.1272314 -4.8072367 4.967893 -5.67196 -1.6370617 3.8846407 -4.0541716 6.2280827 -13.137641 -0.97887295 -7.1173134 2.2932262 -3.512041 3.5932102 4.15584 0.34811935 -1.9981824 -3.263508 0.8233728 0.20155026 10.949363 -0.48318893 -5.9497647 -4.4999924 -2.384005 -2.0263298 -0.3873939 0.036631405 4.4150295 1.4887052 -1.0249877 -0.51918805 -3.5630765 3.4144678 8.017754 1.5729083 -3.8367732 4.1310034 3.3335924 -1.1419573 8.435757 -6.525025 -7.3722167 -2.1286728 0.3441987 -5.862853 -1.6455964 -1.5720176 2.4174602 1.2637029 4.3534756 -5.3492684 7.5263386 -2.934088 -4.079187 -0.62491745 0.65053034 0.6353768 4.561873 9.350302 -2.1262236 -4.203185 3.5905442 -3.3428807 -4.644497 0.7075397 0.21629465 -1.2812093 6.8090034 -1.4219692 -2.1241786 -2.987031 7.846017 3.8217366 3.9529133 -1.6743993 10.500605 -1.9979931 1.1577238 -10.297742 3.7756798 -0.81526583 4.456172 5.8736067	13,14-dihydroprostaglandin F2alpha is a prostaglandins Falpha that is prost-5-en-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a rat metabolite. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydroprostaglandin F2alpha(1-).
129615	-2.7525883 4.5633545 -3.0377603 -3.6575854 1.6748556 -5.5047455 -6.4688835 1.2155572 -2.1661963 -1.06415 6.6271715 -5.7969666 0.39187938 6.7491193 4.57789 -0.49849972 5.089062 0.48460183 -11.907127 5.913476 -4.7994866 -5.366787 1.9754525 -6.690654 1.0519737 -0.2435268 -0.50523865 7.899729 -0.6866063 -4.082732 -1.1298827 -3.0200326 6.849374 5.943591 -0.14518505 7.4201446 1.9464703 3.3934705 1.0502001 0.7488673 -4.295453 0.103863016 1.1006274 -7.063457 -1.0389644 -3.272136 7.1912794 -6.1549625 -0.3385598 4.9811606 5.76697 0.8694972 6.66766 5.306267 0.5118445 2.958744 -3.953546 -2.921003 -5.89772 -2.159404 0.13688307 -0.40624687 0.27799293 4.0586743 -1.72471 0.9420233 1.1119529 2.8584714 -1.8531206 4.388751 2.6946952 3.2642207 -1.987832 -0.23720987 -2.4356365 -1.2591463 -2.9487438 6.3396716 8.675612 8.500116 0.90299076 -5.214186 -0.75517714 0.65545124 -0.26654655 -2.247293 -2.02648 -0.98030615 8.954325 -1.1851717 -1.6427618 -4.150972 0.5063556 2.8275497 1.6713878 3.570798 -0.46943814 1.3732985 -6.076021 0.30380562 1.611498 -5.042489 -8.193286 -3.6546435 2.3238492 0.881927 -0.18614607 -4.2340755 1.8972387 1.5079719 -3.696225 -3.9963536 -4.424307 -2.752721 3.7316043 -4.198232 3.810724 2.490625 -0.763959 5.648108 3.5979602 -3.654839 -4.782153 -1.7033406 7.1087446 -5.6126447 5.792054 3.2389133 -2.6300535 1.9163566 5.0441275 -0.49211487 -8.900889 5.0842896 8.203364 3.8565185 -2.1132734 -3.9956417 5.2660117 5.8741713 -1.8999518 -1.8838806 -1.603957 2.627584 8.184703 -9.98985 -3.8385065 2.9315543 -7.2892747 0.7898502 7.9806485 -3.7513406 -11.741377 2.311912 -0.93126225 1.148521 7.540108 -0.20093235 0.12769428 -6.532201 -4.0733914 -0.9624379 -5.4423594 -3.0851026 5.81165 -5.2493153 12.031905 5.41476 -4.2309947 -2.989265 -0.9568274 0.30519214 8.167332 -3.0815303 3.8714936 -3.5403748 4.6146193 -0.5771145 -5.6403356 -0.40842575 7.0476723 -0.3153236 -4.970702 -1.974762 6.047328 0.61958563 -7.715129 3.666864 -1.290199 0.7873937 7.1538777 -0.42354113 0.6090455 -1.896209 -5.9106736 -1.3360815 2.7394385 -3.4625673 -0.28761202 -2.6012936 1.4326617 -8.873954 3.6827419 2.7905142 -0.65994155 0.23418638 -0.84958 -1.0640507 5.4283133 2.269117 -4.1843395 8.755326 2.4043415 0.030566886 5.7524185 -0.43735456 -4.3753986 1.1707935 -0.28126246 -1.9157128 4.092149 -5.936314 -6.4588165 0.8558511 -5.545446 -0.17827073 6.450295 -5.5175133 1.9067906 -3.874774 3.297079 8.154205 1.1158063 -2.0656738 -2.158683 1.2258203 0.13677031 0.40488428 -1.3387872 1.7110754 0.6405213 -5.7437334 -2.997242 1.7421392 -0.3371012 -2.410444 4.810343 0.01423423 -4.5368586 1.6668401 1.0676311 5.131091 4.25618 -2.023856 -5.478076 -2.6727974 5.3685646 -3.7443888 2.2942462 -6.111439 -1.0474763 -4.4057465 -3.512785 4.276901 -6.3425856 -1.0950145 -0.8446341 2.0269258 1.0280497 3.15206 3.291033 -2.6460629 3.4390593 9.746634 9.712064 -5.413012 2.3332226 6.0641766 -0.7896148 -0.3619809 -10.118443 -6.082387 -5.209612 5.6298976 4.466181 -1.9499868 5.165292 -0.9621691 4.637504 -3.3857412 3.5730934 1.527005 5.7285075 -4.4483786 3.4080365 -3.1976538 2.1177526 2.8288982 1.4629127 4.1055574	3'-hydroxy-4'-methoxydiclofenac is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a secondary amino compound, a monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diclofenac.
117963	6.126951 6.1834664 -2.3471906 -5.940057 -0.3130451 -1.0328277 -5.877392 4.242184 -4.421563 2.615173 6.6498055 -6.7172365 0.53762966 5.4740086 -0.2786091 -2.5556824 6.3041844 0.7977248 -5.2523932 3.509179 -3.4271042 -1.3747718 -4.256788 -4.9630094 -0.89222026 0.91051185 1.7847687 8.014788 -2.84486 -5.4517856 2.0277233 0.55405533 0.42831105 5.772977 3.3317027 2.9280918 1.7819306 3.7154706 -0.94000417 1.4687041 -3.1287715 0.28941098 5.746794 -3.019467 -2.9795759 0.52773356 4.304055 -2.6553037 0.1382688 3.1454635 4.829585 -0.061254516 0.57486767 2.617796 -1.2714355 -0.39683282 1.1137902 -2.0479624 -3.36086 -0.4980115 1.9815888 -2.7824974 0.68914974 4.1347666 -1.3220959 2.216343 -1.4239863 1.6365893 0.502118 0.6237303 0.35318032 0.9893271 -3.577211 -1.498301 -0.7292785 -1.2687926 -1.5825176 5.442624 5.8146095 5.7144074 -3.7712839 -3.30619 0.36265838 6.524554 1.0385202 -3.7628596 2.0502422 -1.7147373 9.5077095 -4.858941 -0.54487765 0.122973755 -1.752476 2.911914 -1.102118 5.047753 -1.0897633 0.5592564 -2.3167672 2.685949 -0.8400205 -5.673202 -6.1756916 -0.13295066 1.294388 1.6267596 -1.6621678 -5.3129478 -0.975814 5.519967 -3.546491 -0.39043814 -1.926911 -0.6145903 5.2659283 -4.7721844 2.376185 3.0555246 2.5519543 5.9521995 1.4830859 0.92604417 -3.327978 -1.1449488 5.8906937 -8.229818 7.564439 3.473705 1.7469933 5.036636 6.3184385 1.0563836 -9.690702 5.9023094 6.4835296 1.0490681 1.8838874 0.86174893 5.8304243 6.442596 -1.2718138 -1.4831715 -0.8288246 3.015041 6.251137 -6.839957 -4.737335 7.7602205 -4.826656 1.937384 2.08558 -0.7903764 -6.1757045 1.2380692 -1.6352167 -2.1553478 2.7044916 3.3885028 3.6377013 -4.5356965 -5.281788 -1.6325042 -9.285448 -4.211642 1.0816588 -4.6352277 8.178556 6.2901692 -3.2197254 -1.0006951 -1.6525334 1.1908972 4.256294 -0.7593418 -0.31960025 -2.5217133 3.321872 5.6712394 -6.8142076 -2.1610742 5.6120844 1.6465069 -3.1067984 2.6168015 3.5912879 0.95622176 -2.2793267 1.9938221 -2.605333 3.396907 5.3940434 1.9435774 0.728223 -3.1359804 -4.113492 -1.2676282 -1.0386097 -0.7253536 1.541943 1.4479631 1.9593968 -4.786193 0.7135267 3.1370983 0.24107294 1.6402516 1.7225206 -0.13546787 1.644183 5.423676 -0.3786459 2.1008399 1.2178355 0.8793002 3.4416614 0.5862693 -2.6487594 -1.9388478 -0.7651277 -0.7049114 3.4298563 -2.5851452 -6.0140543 -2.4919338 -5.8509135 -0.54365027 1.6152831 -2.5498347 -2.0208697 -0.08751359 -0.6097136 2.7655983 -0.59591717 -2.3067741 -0.29218408 2.6240463 0.5578468 1.5113066 0.3165439 -1.2708786 0.94725466 -4.6828628 -3.817312 0.04110147 -2.6592755 -2.1114812 3.832093 1.2424005 -5.215949 2.8654933 3.9140527 4.575362 4.7470937 -0.85633683 -2.3913875 1.2876116 3.989574 -3.6209526 -0.19607145 -6.467084 -1.6022525 -0.3615228 -4.252513 1.6848885 -3.6915271 -0.46220607 -1.0046589 -1.3778089 3.3990958 2.7576427 0.07657078 -1.5879738 0.7390334 4.3704615 6.0368924 -5.129977 -1.3935101 1.1351374 -1.0892135 -1.721302 -7.313978 -4.405387 -3.7735054 2.4674208 3.0717769 -2.8834014 0.81162596 -1.7282248 4.052044 0.49610218 2.8737035 0.09536209 7.407701 -2.754008 -0.36602217 -8.016183 1.057289 0.031435423 -1.1295447 4.3738613	Dextrobupivacaine is the (R)-(+)-enantiomer of bupivacaine. It is a conjugate base of a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine.
466442	1.7913607 2.135407 -1.1619182 -2.4697137 -2.196405 -2.460605 -2.5875735 1.0551021 0.9230995 3.746059 6.2493663 -5.660228 0.04390055 7.5515027 3.6581006 0.5625378 6.5565195 -1.0703671 -5.7609653 2.2970867 -2.1072607 -5.7939243 -1.9703268 -1.1363361 -1.1326803 0.72502756 -0.11888766 8.175958 -1.86903 -4.59539 0.8257495 0.3239181 -0.04087791 3.5722291 2.7954118 1.3987982 -0.40711832 2.7677784 -2.4140434 -0.7881456 -2.6537218 2.8445096 7.0355496 -4.5806084 -0.5612365 -1.0986581 3.372239 -1.8373755 -0.25180882 3.4842017 3.7742364 -3.3644814 2.5608983 1.4455484 -0.9928764 4.2239485 -1.963979 1.9663638 -1.69627 -0.40464005 2.396244 -2.6366713 -1.894403 6.0125637 -2.4735453 -2.6855261 0.9141406 1.9376493 -0.98756313 0.1353797 -1.4454783 -0.7541632 -2.9241028 -0.38123 1.6309164 -2.5914 -0.94358754 5.76053 5.258225 4.329772 1.0658189 -1.1846558 -0.29659066 2.8878863 0.5417529 -2.3785963 0.94994706 -3.4205976 6.444869 -2.1181633 1.545864 -2.7354202 -2.2097313 0.75698924 0.99621844 4.169432 -0.011950354 2.0482528 -5.647604 -1.0666741 -0.87143004 -6.948619 -4.1292086 0.82968616 3.3778613 3.0346234 -3.499884 -5.776632 -0.7590766 2.741251 -4.926323 1.5224911 0.93642396 -1.8549939 5.274131 -3.3220327 1.394803 -1.5546222 1.5716825 5.74458 1.4861959 2.1595254 -2.9542532 -1.374747 6.5859528 -5.813926 4.056578 2.3229387 -1.762369 3.5179093 1.5920296 0.8381041 -6.8244553 -0.14620925 5.2865033 3.0804589 0.3754784 -0.13198894 4.7937136 5.2441154 -3.9173458 -0.6533413 -0.37868762 2.2127478 3.504903 -5.6721516 -4.1242223 1.6744825 -3.4188428 0.4994442 0.42743224 -2.7022612 -7.7611337 2.0347593 1.700986 -0.5673953 1.9958892 2.0834978 2.0224566 -4.1016226 -1.0297539 0.083403654 -3.5764306 -1.9739165 -2.548833 -0.44936737 6.695735 2.689224 -3.4476438 -3.2697287 0.43342978 1.755022 2.0955136 -0.32995313 -0.253098 -2.0924006 0.95542604 3.5722427 -2.302583 2.0732667 0.3955184 1.4208078 -5.509409 -1.0430948 3.5774102 0.15619597 -5.319716 2.4961357 -0.2148368 1.4451416 5.2942867 1.6546853 1.2525 -3.4341958 -0.10646045 -0.13913238 3.5087628 -1.5924299 0.5207484 0.13801336 2.33558 -1.5900117 2.6221387 3.697612 0.9055893 2.1894705 2.3606956 -1.8572732 3.5344381 3.4720259 -0.39381295 2.6887107 -2.8709097 -2.1678605 2.9064107 0.054189414 0.08580135 0.6796411 -0.030170642 -0.2771089 3.2109914 -5.6046085 -4.389007 -1.0810714 -2.7296846 -3.7343009 2.3802483 -0.29150143 1.3332943 0.99089915 1.5715463 5.0166945 2.231864 -2.9874952 -0.32115713 1.4797635 -0.4509381 0.69138587 -0.3841184 -5.2953467 -1.2927694 -1.0372415 -3.451133 1.4988894 -3.2624106 -1.9737263 0.83516216 2.855509 -2.606228 -1.2659796 0.47007054 2.9341493 0.24467015 -0.03938581 -1.6240666 2.8419569 2.0678487 -2.149865 0.9439508 -2.482766 -2.509344 -0.29944813 -4.405077 2.1746712 -4.558012 -1.5694052 0.7988193 -0.74065214 1.9144124 0.7212167 1.8033109 -1.3888202 -1.8661101 7.3673735 5.5925612 -2.9056528 0.7857014 4.0976124 -0.60671175 -2.7985003 -7.254337 -3.9887543 -2.0418677 2.9828854 1.4075285 -4.1290326 -3.208108 0.54958063 6.2960296 1.6973557 2.7619555 -0.46720806 7.5022497 0.67866075 -1.9663844 -6.2299533 1.6787231 -1.3943186 1.3673811 3.5077121	Debromolaurinterol is a sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has a role as a metabolite, an antimicrobial agent and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a member of phenols and a sesquiterpenoid. It derives from a laurinterol.
9863776	-0.055862814 6.264397 -3.8006349 -0.5043722 -1.940451 -8.7556 -8.458888 0.8500712 1.9805939 6.423025 4.5170135 -5.499546 -0.7430738 14.609984 7.5355577 1.3682417 7.031053 0.10166116 -13.545789 6.741276 -5.165131 -11.287701 -3.724084 -3.0563679 -2.255216 1.4444714 -0.37784898 10.127436 -0.018776707 -5.455055 1.3978044 -2.3016787 3.0178723 7.0938177 6.2575483 2.1059935 0.08386072 4.4019113 -2.6130638 -2.9817128 -4.0571795 3.9893887 6.9462023 -5.59596 1.953496 -6.0135913 5.432711 -3.5280573 -0.0069602877 8.159331 8.781321 -3.2590022 8.826476 0.57496685 1.8841348 3.558237 -4.043801 -0.745999 -2.7245536 -0.82914424 3.5993798 -3.839908 -4.258674 5.0379663 -1.6868713 -2.9276202 2.4174109 5.275695 -0.82354933 -0.24745114 0.63144517 1.8140925 -4.18226 0.886029 1.2636813 -5.484174 -5.6835885 10.431295 6.301748 6.8521643 -1.286387 -4.7404513 2.5361407 2.3480055 3.0694127 -5.004828 2.2612476 -5.2535777 11.085415 -5.039569 -0.5344852 -2.2874727 0.046287805 0.5542502 0.41415954 2.6966808 1.5854318 1.740952 -4.39231 -3.525179 -0.4226517 -7.9643164 -8.552729 -1.4193149 8.142169 1.6730865 -1.4056408 -6.1625547 -0.542006 1.6628213 -6.655128 -2.7516048 -1.5012867 -0.54901266 9.142369 -4.1660028 1.4816195 -0.5577698 5.021964 5.115399 5.616487 -1.1247656 -5.8059664 -2.6730058 8.563499 -11.035803 9.277705 4.3270497 -6.3328705 6.170876 4.5749955 3.451309 -10.135272 1.9672477 13.256866 6.5229917 1.9474915 -0.1844995 3.7076793 10.268828 -2.8380249 -0.9114435 -1.6359278 3.5821471 9.081613 -4.911403 -3.621261 2.8175364 -7.4306035 1.7175823 7.3512645 -4.219397 -13.827033 3.2339623 -2.936503 0.4037517 9.803038 2.0875196 3.354055 -7.2294645 -5.4819765 1.3440995 -4.4585915 -2.7490292 5.2613444 -3.120163 11.4525 5.3531084 -7.9067035 -4.9808054 1.3682971 5.1765785 5.6217427 -0.88079613 1.7367724 -2.7067585 1.8831007 3.5547683 -1.6220119 5.2791038 0.5042713 1.8205134 -9.14464 -4.5125623 3.5765886 -4.7198896 -6.3281865 3.3425145 0.46976724 0.74104244 4.469023 1.632865 2.1986692 1.3442566 -3.4351585 0.33213 5.528826 -1.423981 -0.063762635 2.0293236 2.113629 -9.232885 3.138158 6.182434 0.29753926 2.9746742 -0.85263765 -3.4652634 3.658289 3.6056116 0.5347003 5.7795014 -0.056112826 -3.5309167 1.6165704 1.7657827 -1.2664132 2.3764482 -0.9024694 -5.8929896 4.4178705 -9.135745 -3.735318 0.78293777 -3.2929409 -6.0261025 1.1806722 -1.8847524 3.1543832 -3.333859 3.8699088 6.659636 6.4666824 -3.818578 -2.380331 0.5414529 2.0276628 -0.25270417 -0.7958339 -7.2954583 -3.6771755 -5.373416 -6.1598206 0.70833194 -0.3527495 -1.6260158 2.335115 0.3043585 -3.4498863 -4.919311 3.7876318 6.624965 0.75784945 4.335519 0.3392783 2.561137 5.6335654 -6.461424 -0.2967453 -2.461754 -5.336203 -2.8905218 -7.088432 1.3131261 -8.040081 -2.1018033 2.1055934 -2.1152143 1.919609 4.407137 3.1258523 -2.1205316 -2.322791 6.6394305 8.432336 -2.1594841 3.5577536 2.8882413 2.8467026 -0.8651446 -9.463966 -5.774467 -2.7136111 7.706129 6.9445534 -7.158488 -2.7289062 -0.624597 7.297964 2.9606395 -2.224018 -0.90230244 12.091355 -1.1055049 0.5490792 -8.888682 5.115136 -4.5014415 -0.083079636 7.2909207	5Z-7-oxozeaenol is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.
5460787	-0.75605893 1.498855 1.2555748 -2.2556057 -0.91019607 -3.5894952 -0.00963223 0.87515664 -0.74489564 0.833768 2.532496 -2.7634742 -0.8853078 -0.9295133 -0.89850116 -0.3013529 -1.2554688 -0.05474332 -3.0961425 1.3744214 -2.7333133 -2.386625 -1.9792658 -2.4670844 -0.16290137 0.86468995 0.7469272 0.2880429 -0.20387937 -1.748627 0.31965435 -2.3338666 -0.11041324 1.8869796 1.8431375 1.7695307 -0.76552314 1.878082 1.0676503 1.8374193 -1.4589087 -1.7087111 -0.6846477 -0.4330647 -1.7199132 1.0750197 0.32447746 1.5766665 -1.3555343 3.044334 2.3991501 0.33181077 0.9543407 0.86870104 1.1283368 -0.18696015 0.82508266 0.6423833 -0.5961084 -0.6333364 0.100228176 -1.6256489 1.7031834 2.1716576 -2.1786084 1.2404766 1.4551877 0.029054508 0.3692479 0.41623518 0.15160796 1.587211 -0.8611306 -0.5402242 -1.3689679 -0.5158354 -1.6782633 0.8266323 -0.27050984 2.0222034 -1.8212 -1.4685308 -0.1423146 1.6070664 1.4274877 -1.7616608 0.9547107 2.0731864 1.2768846 1.3481804 0.044626243 0.006068319 -0.5367064 0.7711872 -0.99785745 1.1570075 0.004821107 0.3257153 -1.4715635 -0.5396237 1.0070102 0.4411718 -1.8530759 -1.535001 -0.2519222 -0.8035029 -0.9270768 0.87373 -0.2765582 0.34048027 -0.763952 -1.5520767 -0.88293505 -0.22699434 1.5351408 -1.0419383 -0.16137563 1.2397928 1.5907974 1.3234291 1.1994588 0.73402935 -2.7474442 -0.9395475 0.0021134242 -1.3816171 2.5015202 2.9970715 -0.775944 -0.33184224 1.5971917 1.0516397 -2.1173205 1.267921 2.1145046 0.5687451 0.18220095 -0.31169683 4.8419905 -0.14782324 -1.3303249 0.022931539 1.507995 2.5407097 3.9955947 -2.8323574 -0.60347706 2.5487025 -1.2713282 1.2560799 0.58159363 0.7258375 -3.0949469 0.07663053 0.92054343 0.7411764 3.0606792 1.7306483 2.1970463 -0.116632216 -2.3145387 0.3665948 -0.43866557 -1.629236 0.40806127 -2.2973902 3.9432042 0.53454727 -2.0954418 1.7491369 0.41402507 1.797916 1.1811165 -1.282874 -0.19318134 -0.30945253 4.3560777 2.246125 -1.8724148 -3.046643 1.1951481 -0.59467727 -2.4887974 0.77752477 1.4505788 0.19287053 -0.68782395 -0.095131665 1.450144 1.229349 2.5532262 3.1574523 0.2783974 -1.0971605 -1.7891612 1.0693109 0.5017408 0.91235054 1.1057067 0.11789206 -1.8074889 0.40574953 0.59951204 1.6599855 -0.018378306 -0.41726363 0.8095371 -0.14159083 0.77753353 1.8053112 0.33796436 0.16045468 -0.5856151 -0.3449114 0.7425785 0.39636827 -1.9756298 -0.22056484 2.4099898 -0.59475946 -0.16308944 1.9021769 -0.74607587 1.8931206 -2.8929589 -0.47487128 -1.74294 1.0723271 -1.6775032 2.052176 -0.093666494 1.8255694 -1.6375949 -0.40033138 1.1385615 -0.55558103 1.2147434 0.4576565 -1.3139658 0.12323923 0.62232697 0.046041206 -0.36857927 -0.39877614 1.1562216 -1.5211022 -1.6099246 0.26885232 -2.3164215 1.2588207 2.2680726 1.1226087 -0.3696839 1.2413526 0.16574755 -0.76408166 1.291805 -3.3121955 1.0004056 0.49948007 -0.27494395 -1.744793 0.96312165 -0.38486198 0.6045712 0.34506842 2.5059824 0.02646996 2.8673666 -1.0131989 -0.69491106 0.7017456 0.21635087 1.0728903 3.0383773 0.9683404 -0.44620913 -0.7742168 -1.0738666 -0.97365105 -1.254416 0.004141152 -0.55510145 -0.31200323 2.7275658 -0.9601945 -0.42589372 0.7198938 2.149975 0.3788435 3.3115895 -0.840461 2.0198715 -1.9378352 -0.30880794 -2.6740565 -0.74972194 -0.6703417 2.6433322 1.3151659	D-serinium is the D-enantiomer of serinium. It is a conjugate acid of a D-serine. It is an enantiomer of a L-serinium.
56598866	-0.15583242 6.503656 0.9801856 -7.7895913 1.2128111 -10.490215 -11.533313 5.9441714 -7.5556574 6.437403 14.266786 -14.700811 2.9902833 10.359034 6.331733 -4.8887963 6.2239285 7.7386103 -18.845541 4.9026175 -5.318327 -6.166797 -0.11469787 -15.193644 -3.3702664 6.133354 -2.768969 18.807947 -7.710374 -7.4456835 2.6371167 -7.4799414 2.6349478 7.9808316 8.989728 9.8849745 -2.5527742 14.619016 -1.1515245 2.7055433 -2.7925518 -5.9965625 -0.70757645 -8.001973 -4.9308157 -4.233909 7.5177875 -3.3568685 0.16327997 10.44782 12.807952 2.0415034 10.741703 9.102083 2.586205 -5.084001 -6.4841676 -4.171207 -3.1079445 -4.081614 -3.1982765 -13.134028 -4.694451 15.437618 6.530465 -0.15335527 1.9250851 -0.907465 5.7594585 -2.1942866 3.8501644 -4.4659247 -3.916245 5.435007 -3.941796 0.4895462 -9.224866 19.505505 10.24389 7.0773535 -4.9825706 -3.731823 3.9604447 7.6939754 2.924997 -1.1105994 1.160937 -2.4603145 22.668226 -11.1762 -0.21613453 -0.60308397 6.025544 -4.4829593 0.1409587 -1.0107315 2.1364322 0.22319487 1.8153516 5.992842 3.4906404 -4.1704125 -10.6753845 -4.9206414 -4.1688437 8.899433 2.4030194 -5.758386 8.025568 10.111027 -8.327217 3.2132344 -13.135418 -2.606784 8.266885 -2.855021 -3.9610174 4.2080655 9.653792 15.383999 16.334648 2.333468 -4.6111016 -0.64293015 14.108387 -25.581608 12.731009 18.408884 -4.9421654 10.061039 12.963942 -5.740124 -11.043606 5.080876 17.244534 3.4915938 2.1827624 -1.646302 14.237327 9.39646 -8.063445 -0.14994723 -0.051101685 8.368395 17.027315 -20.973085 -4.8607807 9.460787 -16.077242 0.9446257 8.147339 -3.7260685 -18.933271 4.2567053 -7.3761663 5.698206 8.406465 8.739593 15.126981 -9.573153 -14.153647 3.598598 -5.169976 -10.334954 17.830803 -1.7119298 12.006083 14.201769 -6.372795 2.9107203 4.5397787 10.463365 4.390421 0.33327246 -0.093811676 -1.0908339 16.509989 5.571128 -14.591228 -6.8299007 4.5989013 1.3569273 -11.923132 -2.757263 10.876375 4.272524 -8.103367 3.6208537 5.2877607 9.278887 6.7591505 7.9861054 -1.416333 -0.0002759099 -4.0143723 0.078048766 6.9496284 4.9666066 4.4682093 1.2777916 -2.7309568 -5.905381 4.381828 4.966725 1.9779557 -6.173408 -1.2077445 -2.7495072 4.6269464 2.567594 -6.875931 5.3582773 8.128748 -12.03397 6.474676 0.51036555 -3.5666256 0.5797273 4.3717337 -5.3786254 1.1084216 -0.9408058 -13.813841 0.1194514 -22.133295 2.394776 1.5413237 -4.3031898 -2.9684718 0.6635117 6.126584 9.993252 1.1776834 -8.12083 -1.1417396 1.7497134 8.885433 1.619005 -6.622474 -3.689512 -0.27857938 -9.911524 -4.1745286 -1.833008 2.3857944 1.1841902 6.427356 -0.81903404 -9.894261 9.943175 8.464287 6.2737107 6.594946 2.2205215 -2.6549358 -4.3393846 11.319421 -9.971587 -7.3067794 -14.006961 2.249722 -10.1732235 -6.520505 0.92134017 -3.3437033 0.81922865 -1.6447437 -4.4430413 7.5577497 3.1965058 -3.135062 -8.017422 2.2930648 11.055961 11.40926 7.3525705 0.1559655 3.470742 7.8139315 -4.5737286 -16.28285 -4.0415382 -9.839358 7.971541 13.5621 1.9970683 5.3540087 -5.2781506 13.904227 6.979922 7.1340656 3.8256342 12.393314 -3.5158772 8.808321 -8.451202 4.3666825 -2.354362 3.0755258 9.661052	Egonol-9(Z),12(Z)linoleate is a fatty acid ester obtained by the formal condensation of egonol with linoleic acid. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from an egonol and a linoleic acid. It derives from a hydride of a 1-benzofuran.
5460628	0.5349007 0.60518426 -0.18823528 0.27980748 -2.270547 0.9147912 1.568924 0.4471631 0.029389527 0.49433258 1.3288491 0.06173703 0.81727445 -0.7525732 0.83498746 -1.3534329 -0.8503742 -0.9716568 -0.58973736 0.7963682 -1.6531653 -0.2659881 -0.9607862 -0.36409575 -1.5906947 0.11338673 -0.6497568 0.19890271 0.34238082 -1.8215549 -1.5102416 -0.3799323 0.8197615 0.49680054 0.8011926 -0.44814837 0.23163766 -0.5910068 1.3999823 0.22019869 -1.0519361 -0.7124849 0.8060586 -0.35522395 -0.0046471655 0.6278349 1.3897537 -1.175476 -1.3640643 -1.0610157 1.5451396 -0.6213756 0.6244514 0.77378744 1.0410142 0.67277527 -0.27154326 -1.1790874 -0.15204972 0.4750738 0.15638165 0.21156105 -0.44801795 0.058256388 -0.38857818 1.026554 0.8801341 -0.15249935 0.17947198 -1.1214035 -0.3193941 0.56761587 -0.63574994 -0.77918 -0.86097723 0.10555765 -0.8432551 0.67570853 -0.09930307 0.2899685 -0.67828923 -0.67289734 -0.1803213 0.284607 -0.03356389 -0.4416531 0.03637511 -0.27731395 0.8569668 -0.20415497 -0.016895123 -0.5787752 -0.12211454 -0.58713317 -0.23772672 0.26920798 1.5720993 -0.95698553 -0.2849813 0.22482008 0.8783188 -0.4450703 -0.073430024 -0.3469021 -0.068671465 -0.336025 0.6180178 -0.2898514 -0.16707931 0.39123058 -0.2227562 0.5424815 0.20159715 0.14787695 -0.085162744 1.3901591 -0.09933029 -1.2918683 0.6562292 0.1543895 -0.3553217 -0.6233051 -0.97429323 0.4717081 -0.8221974 -0.5918164 -0.21981293 1.0344511 0.6862447 -0.20966896 0.7280479 -1.1252781 -0.984751 -0.16978689 0.08780025 0.2354249 1.0201907 -0.914324 0.6026186 -0.40182608 0.5656371 1.7161876 0.0007943362 0.7278254 1.3868141 -0.26346308 -0.97567105 1.3961825 1.1301677 -0.036001842 0.57659227 -0.23354682 -0.2521714 -0.088330746 -0.3484379 0.7296496 0.21284813 0.19493243 -1.0842983 -0.1068306 0.24049115 0.30390376 -0.3209738 1.2480158 -0.07872109 -2.555295 1.5401285 0.78912103 -0.88557464 1.2833962 -0.11472362 -0.5045527 -0.16032852 0.5443824 0.81459945 -0.59867895 0.008327293 0.11336502 1.4725238 -0.24430586 0.077708825 0.30141607 -0.38811162 -0.52489805 -0.9948981 0.50519335 -1.4253684 1.0342995 0.2671245 0.5840482 0.6456142 1.6270119 0.033738326 0.12812346 -0.08065152 -0.2797844 0.88819224 -0.14706163 0.6701674 -0.021570757 0.13799495 -0.34715933 1.3237797 0.99872 0.41835758 -0.28317618 -0.28562242 -0.6386264 -0.2076214 0.47680908 -0.29989532 0.63556886 0.60262644 -0.019069497 1.7152354 -0.64401215 -0.55507165 1.0487838 0.4673714 2.1899812 1.8126388 -1.5344923 0.19688186 0.25586575 -1.5222052 -0.3104728 0.27668855 -1.1393614 0.070260435 0.11104977 0.71621156 1.553166 0.7548826 0.5437 0.37616253 -0.56234264 -0.56836724 0.8489469 0.9580004 0.27854854 0.88753086 -2.1525402 -1.0742992 0.67282903 -0.5986711 -0.036616296 1.0121189 0.2088237 -1.2848997 -0.5444131 0.020601982 -0.51100016 1.9053781 0.7894137 -0.023746304 0.6395033 -0.20290768 -0.46212533 0.075999826 -0.8660784 -0.05088088 0.7981504 -0.80630964 0.22029363 -0.21835451 -0.5837665 -0.37786627 -0.62840426 1.4442576 0.18821822 -1.0307078 0.62834454 0.6782682 0.8516822 0.9245006 -1.1924958 1.3008397 0.41367048 -0.10015431 -0.78682756 0.46197313 -0.93558383 -1.1443181 0.84912884 1.6469454 -1.2118142 -0.9374753 0.5381789 -0.28748602 0.8707845 1.1796887 -0.105594784 0.11551331 -0.61439866 1.2681453 0.20184335 0.29975525 0.50924253 -0.08739034 -0.80394584	Bromite is a monovalent inorganic anion obtained by deprotonation of bromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a bromous acid.
86289865	0.55231816 3.3352125 0.918462 -5.233985 1.0372556 -4.677026 -0.7050333 4.1319375 -3.4338222 2.613105 2.2023888 -7.153749 -1.1273768 -1.8962678 -1.1137507 -2.7349608 -1.1278212 2.4742389 -6.857231 1.3121055 -4.699348 -4.105968 -0.5165056 -9.635292 -1.8971814 4.7615385 1.2374436 5.834645 -3.9512634 -4.187947 0.5491722 -3.3848505 -0.8154793 4.73306 4.773654 4.785133 -3.7298446 9.963044 -2.246624 5.418592 -3.000854 -4.711403 -0.40134996 -0.6163533 -7.4498763 0.4922394 -1.707468 2.9414291 -0.30487546 6.229652 3.9992738 3.0070114 3.6175811 3.454016 2.9530127 -4.407114 1.8069732 0.19182669 0.82512045 -2.9721656 -0.8874842 -7.9531994 2.659242 8.078749 2.9126985 0.08543432 0.48535457 -0.84815675 1.3526742 -1.1467217 0.6264635 0.02102064 -3.1341667 4.4338117 -2.0862174 -0.33355048 -0.7385683 4.549528 1.0318856 1.3488715 -5.427991 -2.4031286 0.16522291 4.1085014 2.341901 -1.7351197 2.457917 2.9173 8.420911 -2.9474084 0.80761415 3.7283742 3.1367052 -0.38247165 0.77476066 -0.34441495 -0.108344674 -0.6877648 1.9610102 4.3622074 3.8741708 3.0753963 -4.610399 -2.213551 -4.819073 2.976118 -0.6198796 3.1171668 2.0199735 5.851973 -3.8400846 3.0073934 -5.6370325 -1.4579985 1.5500239 -2.076361 -0.7052121 3.6371603 3.1819286 6.9435124 6.8680806 3.4461272 -6.2676034 -0.71351504 1.3675773 -7.861159 5.276002 7.673508 -1.4594038 2.9122121 7.653719 -3.9473073 -3.5760205 2.8493552 5.068079 -2.1744602 2.2185483 1.9129207 11.26916 -0.906252 -5.9395795 0.57149327 0.27343312 4.3520074 8.464165 -10.4342575 -3.8778882 7.290835 -5.3317704 2.0548954 3.0572398 -0.9203705 -5.420926 2.3850124 -3.2278771 3.2490306 6.042798 7.4869547 10.1723385 -0.089525215 -7.45176 1.1263745 -3.6659544 -5.270581 4.5195456 -0.06987956 6.599099 5.412347 -3.029578 4.9020824 2.3350375 6.004991 0.6635559 0.13555998 -2.0254333 -0.32857233 9.96387 4.7805557 -8.496024 -9.597806 0.92258716 -0.588435 -4.842758 1.3197803 5.0042195 3.3317754 -1.9000471 0.68964976 4.386627 6.095298 3.4733105 8.961982 -2.1071374 0.30236277 -0.9621456 2.2818136 1.6626394 4.490071 3.4969559 0.44909894 -5.233869 -0.7661101 2.7808268 3.9255555 1.6202384 -5.6366763 0.7106364 -0.08408397 1.0916218 1.4893483 -0.95168793 0.16893047 2.6754405 -6.0236053 0.33766234 -1.3483647 -5.9653583 -1.247958 6.385294 -3.4922926 -2.531066 4.3494954 -3.07711 4.579465 -12.583053 0.7078896 -3.8179758 2.599733 -4.3560433 5.11644 0.09200004 1.6528217 -3.980565 -2.807126 0.80290127 -0.28066018 7.6161637 0.7818637 -3.8989224 0.25530756 -0.42310283 -2.3313525 1.6123846 -1.9071361 4.4634457 1.8011506 0.6828646 -1.9563522 -3.72474 3.869661 5.6945148 0.09686126 -1.2690957 2.5389082 0.23049644 -2.532154 5.2027373 -5.713615 -4.6284275 -2.0854359 0.6478888 -5.3784943 0.2853686 -2.5853393 3.3535204 0.5343385 2.1215148 -4.5309963 5.4596634 -2.8227994 -3.2492394 -1.755264 0.77155155 2.0408902 2.8823762 7.6480403 -3.1942825 -4.0719595 3.4040427 -3.1254666 -4.6000204 -0.5152447 -0.60637677 -2.091817 6.4721556 0.74790615 0.6190523 0.2240899 4.913043 2.901518 5.4973264 0.63132477 4.8459296 -1.4924048 1.2531601 -7.4521317 3.269528 -0.46467122 4.478932 4.6346145	(3R)-3,14-dihydroxymyristic acid is a dihydroxy monocarboxylic acid that is 17-hydroxymyristic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 14-hydroxymyristic acid.
5564	-3.7787511 3.6262996 -2.2971838 -2.6321056 2.6341705 -6.060463 -8.622821 0.108889826 -2.0455081 -2.1147983 6.5021133 -5.217873 0.81902385 5.9590077 3.4436667 1.8035686 1.6494653 0.62145126 -11.781835 5.153948 -4.814425 -2.7730355 2.7689805 -5.8571124 1.0907185 -0.012031085 -2.5222664 7.044808 -0.3088092 -2.424529 -1.2545319 -2.7096338 6.5805473 4.6849957 -1.6062541 5.6165476 2.6803 1.2578497 1.1334212 -1.941426 -3.650896 -0.6789219 1.4685222 -6.7396812 -0.31235832 -4.807019 7.409624 -6.8994665 -0.08667318 3.9090786 5.149504 1.3383936 6.0801115 2.5851054 0.27062964 3.0311158 -5.9466753 -3.1975262 -5.478151 -0.06649949 -2.1798127 1.0629457 -0.8468027 3.2520046 -0.7273785 0.45655155 1.199333 1.9136846 -2.0905502 3.9807034 2.7786016 3.8714125 1.2401583 0.24242622 -2.8864343 -1.3739014 -1.5105548 6.09763 8.40846 6.8920197 3.0678556 -3.6793718 0.086254254 -2.397364 -0.76278526 -1.7428709 -0.9796885 0.021662861 8.833133 -0.690623 -1.5211866 -7.1389537 0.45760176 2.2129037 2.200208 3.081287 -1.8144659 1.6466819 -6.832699 0.77893674 1.4608494 -3.747265 -6.630055 -2.6686697 2.5271425 1.603613 -0.12294047 -2.8815432 1.7022212 1.0828333 -2.0290446 -5.454304 -2.7319553 -2.72746 4.632797 -3.1093402 3.0306911 1.4508718 -1.2393181 3.233558 2.6483614 -4.6262546 -4.6501317 -2.0175493 5.4452176 -4.2762523 3.6078088 3.5135353 -1.1060358 0.26733992 2.6235223 -1.3897053 -7.9384117 3.0462606 7.257544 5.2787924 -1.5291247 -3.3786454 2.1489234 3.4103832 -0.73758924 -0.54281485 0.013758659 0.6966356 7.0379744 -8.791287 -2.7142246 2.3113294 -5.5485754 0.58622694 6.964388 -3.212112 -8.51126 1.1114322 0.5916848 1.9502867 6.318282 -1.4674567 -3.0218601 -5.010732 0.10790015 -1.6560445 -4.5288925 -1.533796 4.561091 -4.09557 11.008225 4.1799045 -2.7907631 -3.2699337 -1.7734685 -0.9261661 7.0795097 -3.4561706 4.680485 -4.291734 2.8905792 -3.3626838 -5.2764435 1.1722972 4.852557 0.663527 -5.0879965 -3.0789287 5.135026 0.4368606 -6.969591 3.0032206 -1.754333 0.33104748 7.8430223 -1.0779643 -0.24961439 -1.5087725 -5.496048 -1.5468479 2.959344 -4.1078362 -1.6683989 -2.7793794 3.4902453 -8.5371475 4.1839232 1.2879691 0.9332688 0.34520474 -2.8530176 -1.5297601 4.5122604 0.83477944 -4.7070403 7.194883 2.6436539 0.8203847 5.495142 0.5071452 -3.0273175 1.7999469 -2.0127907 -1.5483218 5.5848546 -9.542528 -6.0330133 -1.9478118 -4.0330796 -0.73346746 5.5495963 -6.934158 2.4180472 -3.6184742 4.1932316 8.57301 3.2056057 -1.3313107 -2.8427305 0.74205595 -0.14874333 1.7942677 -1.3371632 2.5025578 0.03456527 -5.598226 -1.0664363 3.211496 -1.959537 -1.8335998 4.5997987 0.59294695 -4.923313 1.2106081 0.23454216 5.254355 4.2477126 -1.9329381 -5.7849035 -2.4554865 2.6266208 -2.1945577 1.7661358 -4.9593334 -0.9647668 -0.6690875 -3.562247 4.2794943 -6.7839346 -2.1771715 -2.4194186 1.348186 0.39475936 4.5735173 3.2008123 -4.3991566 0.3888578 7.9544888 10.060392 -5.725839 3.1744819 6.7513595 -0.983295 -0.2606804 -8.412689 -7.3379664 -4.8372188 5.6237907 1.9950438 0.034739718 4.493187 -2.1321628 3.474438 -1.9607503 0.6713894 4.0931253 3.4932947 -4.479925 4.7077513 -0.2049771 1.4649081 2.3865721 0.48237666 2.3922	Triclosan is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.
86289439	0.5706781 5.0001535 -2.9019058 -5.0031824 -4.4016175 -9.062437 -3.945256 3.085684 -0.24550454 2.0741227 8.182369 -9.097908 2.1720922 8.710009 5.089713 -2.0711458 6.327994 0.41422084 -11.430162 4.367866 -3.9491754 -9.1716585 -1.1320614 -8.47809 0.4596737 0.5626585 1.7503431 10.509016 -3.3871114 -6.1392546 -2.6478784 -3.0653064 4.4316187 5.6903696 1.9827943 6.164193 0.3685251 5.18705 2.1980991 2.0587015 -2.8230011 -0.36643565 0.14243445 -8.155315 1.4881816 0.48783195 7.037432 -4.9153366 0.15666942 4.7666125 7.6433854 -0.3529447 3.825885 7.3993835 0.884694 2.965828 -5.7631583 -4.268121 -1.8109108 -2.0224798 -1.8544314 -2.0590262 -2.9718258 1.6662288 -2.5113297 1.1166227 3.2921202 3.1821446 -1.703188 4.062714 7.1980333 1.6887496 -3.9585438 -2.7571826 -4.252189 -5.7016025 -9.061961 8.205475 10.637452 9.592849 -0.121720195 -6.9181056 -2.0125499 2.2673912 2.5393403 -2.6107686 -3.0683382 -1.6804051 8.554683 -3.7864249 -1.9881216 -2.9876335 -1.2799232 0.6261839 -0.5371771 3.5678444 2.8263664 -0.869557 -6.416453 0.5642832 3.0537348 -10.134443 -9.8216305 -3.3951097 1.6699562 -0.55564904 -2.1273103 -3.7880359 2.240042 0.65012825 -3.641998 -1.7558516 -3.8228478 -1.776579 7.054033 -3.2404118 2.2567143 -0.4449151 3.4541233 9.48282 6.7226653 -1.9868982 -4.12751 -3.1921866 7.4786935 -7.952387 7.9504476 7.2422123 -3.9117522 3.606711 5.2010045 -0.19558637 -11.484086 0.2608593 12.462796 6.605683 -0.028267257 -3.5055773 10.071996 8.966341 -4.6607714 -1.8547304 -3.7436728 6.2919874 9.397085 -10.109681 -4.596125 1.8530283 -5.8188624 1.7604228 6.3339562 -3.180312 -16.836931 1.8539068 -2.0315511 0.94574714 8.397764 1.6334257 0.19134268 -6.3435073 -5.7922297 2.5799391 -1.6067036 -4.6097646 7.1419497 -7.506957 10.323748 6.242586 -3.9651363 -3.041051 -1.8243601 2.7952783 6.852316 -2.1515326 0.3807569 -0.6851702 5.6791415 3.5489872 -1.7580386 2.2291214 6.0852036 -2.861912 -9.941609 -3.7873743 2.1779509 -2.9574122 -9.093546 5.3744607 -0.665577 2.510843 5.9342113 3.8357158 2.3556702 0.91852784 -8.25816 -0.60679805 6.486191 -2.3483734 -0.32299232 -2.698067 -0.2039184 -7.884836 2.895099 3.9763732 -2.161011 -0.37158084 1.3155768 -3.3448606 5.512751 3.0768728 -1.2521596 8.492049 1.899972 -0.9339521 7.3591037 -0.82797605 -1.5110338 1.7731875 1.4591328 -0.26609057 2.8589995 -3.9335434 -6.8673983 1.4478626 -8.040213 -1.6859896 6.642323 -3.4993434 0.65029603 -5.8881145 5.5142813 9.606218 2.096013 -3.8905993 -1.7827345 -0.47026366 -1.8447151 -0.51686084 -0.14660433 -2.922504 1.5640748 -6.8810034 -7.2427053 -0.1869703 1.3978672 -3.9905841 3.51501 2.2000742 -2.9303775 -0.20083289 4.6266003 7.426674 3.3773243 1.6277268 -3.8105576 -2.7243557 5.877724 -5.0197997 1.9773215 -8.111986 1.390559 -9.487763 -4.463728 2.3452778 -8.8521185 2.7571168 2.2946692 1.2441987 2.5378356 1.6283414 1.354233 -0.6433104 4.1948843 14.899889 7.957897 -2.468967 4.068536 4.4324403 -0.8304355 -3.0507154 -12.5444565 -4.6562295 -5.7421722 3.8474472 7.0608864 -6.9802694 3.9176018 0.18534584 7.5325375 1.3367772 4.9307117 0.7037832 6.9749465 -2.9754105 1.9853021 -7.3241205 3.8199692 -0.6135069 5.985493 6.289529	Tetracenomycin F2(2-) is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and 7-hydroxy groups of tetracenomycin F2. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a tetracenomycin F2(1-).
46931123	6.5988584 11.310693 2.7401657 -10.203936 4.2033505 -8.285973 -3.2259064 9.203737 -10.086914 8.561707 16.19414 -14.040557 6.1286564 0.0064923447 0.13517295 -9.030507 -0.59856355 9.577718 -23.076433 2.528106 -9.171394 -7.723225 -1.3049555 -20.497358 -10.980384 13.402266 -1.4015663 19.797213 -10.137986 -14.253662 -0.26109573 -9.324575 -3.2670453 10.781869 18.391653 11.565303 -6.5708394 26.385956 -0.68145657 9.983398 -4.367257 -14.970824 -3.9660168 -7.178779 -20.786612 2.3960242 1.2688869 2.9237192 -2.0135648 7.806459 16.954332 4.9904547 13.017888 8.706531 11.988307 -13.7674 0.723861 -3.1272655 -1.9676588 -8.947589 -1.9180158 -19.631937 3.743753 25.31237 7.5790124 4.403699 0.7876572 -4.397157 10.122196 -7.4333816 -0.17148167 -0.80674005 -11.105899 10.773553 -2.3429806 5.4762607 -8.384453 14.578582 4.047328 6.6433744 -11.476235 -1.3144243 2.0087366 15.122938 2.1363573 -1.2011192 7.8007717 4.798171 25.340038 -12.674273 1.7172854 8.626174 14.614701 -5.0168905 -2.6335948 -0.052488238 8.101107 -2.13204 11.180461 13.043504 11.956941 8.307813 -8.180754 -1.1723435 -18.681929 8.224117 4.497185 -1.7352269 8.080955 20.706034 -11.145564 7.6669307 -19.46084 -4.236224 3.7723312 5.81256 -6.532156 7.681173 12.571469 16.437525 22.862387 4.5913405 -12.48837 0.60383135 8.894785 -36.2911 18.67037 25.226875 0.52467287 17.182806 22.038342 -15.108528 -10.504655 8.989927 15.868033 -3.1351833 10.6718235 4.3633494 27.299871 3.3742018 -11.308452 4.5526323 1.4726146 9.276246 24.49223 -28.890203 -8.509485 24.63631 -17.539389 1.9526634 7.599804 -0.52971625 -18.80303 5.337943 -11.292884 9.904075 9.242808 22.276945 29.571344 -4.6393895 -18.68935 7.8893156 -13.3259535 -11.643823 17.083174 -1.9191371 12.665448 20.66188 -10.329517 15.311572 11.286524 19.012552 -0.66033494 4.59975 -2.97264 -0.79771185 30.429491 7.892528 -19.264362 -20.665182 1.762526 4.539698 -9.398843 -2.8448987 14.553613 9.332818 -7.007696 2.4721963 7.845538 14.280115 7.9945984 27.14812 -2.4158244 -3.6863534 2.5866528 4.1637664 4.6598206 12.213673 9.039692 4.230151 -11.881668 -2.16286 7.8062406 5.6198997 7.2849174 -10.375788 0.55509573 -3.3465552 1.6023155 3.481145 -8.907469 -0.10701254 9.642053 -16.645529 1.0992638 -0.33538306 -9.320072 0.35730314 19.983097 -4.386762 -5.55229 10.468123 -10.21554 7.573735 -34.308784 2.088195 -13.027323 -1.5817233 -8.076464 11.905004 6.6532726 8.099845 -7.9172344 -10.417419 3.646664 1.0405673 21.621202 -0.5027745 -11.353255 -1.613689 -2.2272098 -5.420823 6.1911087 -5.574224 5.132358 5.7609935 2.6005614 -3.7517846 -7.3422112 14.8303175 9.954154 1.5224359 2.8901973 3.3719146 4.4736934 -4.267769 10.875078 -14.405831 -13.847599 -9.797831 5.0710115 -9.612143 -4.5714254 -9.754716 14.573122 -1.0819867 3.8622582 -12.862405 15.38583 -6.6030865 -11.692803 -4.261501 5.0282626 2.6060905 5.0497713 21.89587 -6.1571584 -8.061874 14.563359 -9.688355 -6.552573 -2.4135427 -9.904245 -1.2567029 17.586224 6.6154013 4.437461 -4.235488 11.192743 10.117274 15.752198 4.1353908 12.145839 -3.6892552 12.047131 -11.322291 4.750706 4.1501455 6.4014263 9.354325	1-O-palmitoyl-2-O-[1-(14)C]-linoleoyl-sn-glycero-3-phosphocholine is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine where the 1-O-acyl group is specified as palmitoyl and the linoleoyl group has (14)C labels at the C-1 position. It has a role as an epitope. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine and a (14)C-modified compound.
60208234	0.049473643 5.5133433 -1.5090821 -5.0637918 -0.30890143 -6.6628494 -3.7127037 5.35938 -1.8948917 1.8493133 2.3565745 -5.368642 0.24244808 0.05192344 0.5760022 -3.0807958 1.929254 2.6877804 -8.130218 2.8042495 -3.6338341 -3.397095 -0.05928003 -9.630411 -0.6114945 0.827179 0.35786965 5.9281588 -3.985229 -5.854412 -1.1049467 -3.4459844 1.8274204 5.1886325 2.5074382 5.704077 0.16341819 8.109417 -0.47587535 5.3361773 -4.164471 0.63385004 1.2486025 -3.541224 -6.6362467 -0.89368963 1.1734619 1.2790637 -2.4763439 4.6725698 7.278059 1.3629806 2.747906 5.144694 1.6143758 -3.6894174 -1.0252736 -3.4224458 -0.9260102 -0.9588505 -0.45356363 -4.7779503 0.12245861 6.071357 -0.6506478 2.9333825 0.587808 0.40055934 1.7487751 1.7511219 1.1341188 2.4842334 -4.023099 2.429667 -2.552854 -1.2369688 -4.973308 4.466972 3.56585 5.2110653 -2.6603613 -4.636678 0.67345506 3.338791 0.2758332 -2.1751914 -0.81953955 2.230066 7.781166 -2.6650667 -0.08479367 0.24781209 2.0813992 2.8708577 0.3490759 -0.8069723 2.200976 -2.634624 -2.3627446 1.7498505 0.4824925 0.03121236 -4.919464 -3.0158954 -1.9350773 1.5289434 -0.5419351 -3.0858266 1.6523794 4.4302454 -1.6645801 0.03572134 -5.9327745 -0.94501376 2.9997513 -1.4912686 2.251285 3.6240633 2.063124 6.791868 4.223005 0.18779086 -5.9000006 -2.1702282 4.1248627 -7.7944584 6.366529 6.5799623 0.66696036 2.2676995 7.4577675 -1.7934651 -6.1326466 4.1272287 5.8360195 1.8861167 -0.12783587 -1.3563467 8.524393 3.5950553 -3.1315327 0.09567094 -1.7405298 3.6185844 9.985891 -11.205037 -3.8351624 5.8973618 -5.7279415 2.4480467 5.5705676 -2.6139529 -7.8490806 1.9858841 -1.8711274 2.2808475 6.540136 4.104351 7.670777 -4.100723 -7.338741 -0.36669666 -4.118469 -3.2194202 4.7420034 -3.2362614 9.780825 6.0207863 -6.2498474 1.554737 2.7059128 2.78724 4.114167 0.23924209 0.93315554 -1.5800955 9.521242 4.3375363 -7.5317802 -5.7438354 5.3231344 -1.7533942 -6.618598 0.70117944 4.7211447 2.7482593 -5.5138392 1.7772461 0.7555142 3.8960547 5.5984454 4.4194984 -0.14005129 -1.5060753 -4.2241287 -1.1694441 3.646129 3.8021352 1.6580951 -0.394343 -6.5596375 -3.9586992 1.0932634 5.5611024 -0.3736577 -2.942746 3.001351 -0.34495255 3.9439902 3.8260143 -2.250652 2.7563431 2.7049625 -3.9846845 5.3320694 -0.15617022 -6.5664043 -1.3256211 5.9424076 -2.32842 -0.49551746 1.5045604 -7.594721 2.4791474 -11.8290415 1.0649611 0.029795468 2.167769 -2.3249373 1.2200716 1.6255337 6.0650034 -3.6389441 -3.0089703 -1.0804106 1.5807285 4.461693 0.21005261 -2.6200266 0.15016791 0.13068204 -2.3998797 -1.1157857 0.55792296 0.5532772 -3.508969 3.319282 -0.02876018 -4.5790653 3.302921 5.938867 1.9981679 0.37194115 -0.7958925 -2.330106 -0.9554473 5.112865 -5.98329 -0.7047806 -5.216681 -0.09440459 -4.847389 -2.868139 -1.6917375 -1.0748135 -1.6136947 0.05340819 -2.110528 2.8711238 -1.08637 -0.9337183 -0.9642859 4.184281 7.099196 5.2724648 2.2424471 -1.7513413 -1.1834058 0.06360498 -1.9167464 -5.9195943 -3.0626676 -1.6322188 0.6015353 4.5427628 -0.7400121 3.4235501 -1.5313419 4.4902177 1.0747486 6.5093775 0.14476609 5.7633276 -1.7348406 2.3832448 -5.7653513 3.6274154 -0.9690219 4.0498023 6.327659	Mono(7-carboxyheptyl) phthalate is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It derives from an 8-hydroxyoctanoic acid.
86289487	4.564881 10.7948475 2.6922345 -8.380921 4.3127666 -9.330957 -4.603402 8.063876 -6.3551235 5.3343353 9.63025 -9.560907 1.2237144 -2.0198572 -1.4904613 -4.7306733 0.5126863 5.8058877 -16.02058 2.381512 -8.930382 -7.4234295 -2.7633114 -14.863914 -5.955271 8.562909 1.2717822 11.177452 -7.9014134 -8.797393 1.674939 -5.775908 -1.5118667 9.021988 11.347097 7.567753 -4.5143447 16.251692 -3.3248856 6.9557285 -3.0844624 -9.321028 -2.2068632 -4.1390133 -14.180797 0.70046854 -1.4349583 4.2353325 -0.9890065 7.8093715 9.945638 4.2090554 7.877482 7.174256 7.177483 -8.720568 2.8299785 -0.80986 -1.6425588 -7.838256 -1.7253711 -12.716637 6.6424804 16.28789 4.9528303 1.331643 1.6340797 -2.6229522 4.9845066 -1.3350945 0.6965972 0.6813454 -9.641403 6.562147 -3.3079462 2.3969173 -5.341195 8.259558 2.30066 3.8918881 -9.234684 -2.6911335 0.46688128 9.473382 1.6205833 -1.7545062 5.2852187 4.603998 17.034626 -7.303975 1.6681731 6.431912 6.2058992 -1.3106703 -1.4532574 0.543193 3.8234894 -1.2314972 7.249323 8.962051 8.473116 7.3374753 -6.901887 -1.8451353 -8.748976 3.5812528 2.0260806 1.3095827 4.433288 13.04833 -9.099328 2.6299934 -11.825235 -2.1380897 4.00318 -1.3831792 -4.575125 4.9852114 8.003272 11.541742 14.996375 4.6015863 -11.225343 0.68952465 6.891868 -19.54359 13.33342 15.417348 0.025900314 10.807612 14.995024 -6.1885486 -6.9692936 8.546346 11.787484 -4.1831465 5.3451686 2.7480671 19.221087 2.1689534 -5.883383 0.56575805 1.1406639 8.02079 15.7243185 -19.779928 -5.989833 17.198174 -13.629576 2.3165708 5.691974 0.7623496 -10.658559 3.9256299 -6.9971566 5.0153985 9.358019 15.33426 19.483744 -3.4942398 -13.960181 2.6593444 -10.300188 -9.131697 10.710517 -0.7388922 11.3722315 10.120308 -7.8877964 7.768976 5.8832016 13.843273 0.22212648 -0.70016927 -4.0625134 -2.2945752 20.74328 8.752293 -13.2322645 -16.649212 0.82825345 1.9940343 -7.2101593 1.4385482 11.201166 6.672737 -0.59452546 -1.0727365 6.649775 9.657194 5.3704047 16.82393 -1.9132831 -2.900838 -0.69846594 3.3055868 2.4520633 7.204726 4.373214 0.75623995 -8.666136 -2.7661898 5.9895377 6.0454936 3.7450442 -6.1148453 -0.15130529 0.08702077 1.7572854 2.6350045 -3.9558496 -1.4204898 5.2551503 -10.073648 -0.4306845 2.0094802 -7.456194 -1.6781781 11.446346 -3.4945824 -4.8762193 6.3778877 -5.76636 6.788739 -21.588385 0.5930196 -8.584103 0.42930046 -7.208934 8.361551 0.2630087 3.6819425 -7.3808208 -5.5336213 1.7668021 0.056303218 14.514153 -0.47285298 -6.8245134 -0.8066174 0.3067238 -2.301853 5.048302 -4.2224693 7.8073835 3.0338082 1.0171291 -4.089412 -3.9633582 9.779515 8.407351 0.3625807 0.55057955 3.1809657 2.2394342 -4.047146 7.8288474 -10.778604 -7.8253317 -4.8227625 4.1203403 -7.1183276 -2.3788538 -6.2138205 9.953865 -0.7423967 4.0091524 -5.321624 10.055117 -5.5978594 -5.5637465 -2.6157703 3.0915718 -1.0543079 5.2855544 15.143919 -4.787511 -7.3281627 8.110563 -2.5843186 -3.6861439 -1.9122472 -4.613512 -0.95786923 13.261923 2.3680165 2.1353395 -1.8384928 8.723378 5.1495476 11.308028 1.0303729 9.273558 -3.5830326 4.9610457 -9.303869 2.0305142 2.11647 4.9730773 6.6685386	N-hexanoylsphingosine-1-phosphoethanolamine is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine zwitterion.
70697859	-5.2743425 9.030231 3.373076 -2.6012535 0.7067894 -24.011591 -4.795718 -1.2929168 10.803143 4.0775146 8.892774 -12.52535 -5.728535 19.549921 12.5071745 -0.49202725 10.444787 -5.271422 -32.615257 16.33618 -5.777611 -16.813656 -5.486917 -10.686938 -9.595548 0.8464636 0.19093275 15.90455 -1.5054371 -6.5106077 3.5085788 -3.3546052 7.164179 12.61317 14.859202 4.5614552 -3.1908393 11.229275 3.512783 -2.4198306 -10.495807 6.837318 -3.7012417 -7.5023446 1.7955898 -7.4319763 7.084109 -1.6129465 3.4955163 24.288647 12.184451 -5.0800858 11.332346 4.379837 12.749386 3.2846842 -9.3373785 3.4855547 -6.544726 -3.6632557 -2.0574398 -10.155938 -3.8123558 10.161881 -3.7655938 -5.150584 4.866766 3.1440725 0.28984714 -0.90185416 3.6874216 3.1261861 -7.958743 7.2580132 -2.6437967 -8.225353 -22.214163 21.101595 5.635057 11.033372 -7.694936 -11.210469 -4.2628207 1.1138928 5.842682 -3.187186 3.5515192 -1.4222162 18.774199 -6.639933 -4.449597 -5.4664006 1.7894683 2.6119425 3.373019 -2.11234 10.836653 2.7250278 -2.576972 -3.8561053 8.599952 -8.788451 -18.032188 -4.099679 10.269062 6.8461847 0.24724048 -8.208303 4.0972567 4.4197993 -8.795288 2.1214345 -1.6363266 -2.1758258 19.326105 -9.792325 -2.2571905 2.7669208 10.140924 9.80431 13.324577 2.2122808 -14.060214 -4.637495 12.29731 -25.541975 19.459703 10.796445 -15.623878 9.473071 2.663465 3.9521694 -18.058016 13.433758 27.271519 10.800633 2.9798672 -4.053438 16.366251 18.231207 -12.179964 -1.0239202 -1.5072709 4.7617383 27.59219 -15.865292 -8.701094 13.151333 -16.091202 5.743352 16.403597 0.9816872 -21.313972 6.217179 -4.0581384 12.577094 21.666433 9.557876 18.105211 -11.168611 -21.247553 1.6906233 -7.5433145 -3.7156527 14.643579 -6.709474 34.66729 12.889456 -11.683353 -3.0793643 9.362345 11.404171 12.009354 -3.762172 0.6381017 -0.95579386 14.567049 13.26733 -7.853459 0.10986991 -4.0136123 0.260493 -16.645996 -4.204803 6.871428 -6.7974544 -3.5677235 -2.5851696 2.245191 2.0055132 8.583482 3.1224608 4.405503 4.629581 -4.1859403 6.096117 4.8041973 -3.0006585 1.8887271 -0.13181914 1.3648692 -6.8392267 8.144828 14.527558 3.5041606 -2.2223823 -4.149675 0.36896178 3.725453 10.726319 -1.1746235 2.3909523 -6.5351977 -6.7634864 -1.0325747 7.429931 -4.1422496 6.183181 6.23578 -7.7992725 3.0734718 -8.522066 -6.082408 8.433499 -10.343571 -10.110739 -1.0671294 0.26513106 4.930695 -2.0813613 5.800525 12.058767 2.4138296 -2.420212 -4.9359393 3.2423964 8.524695 0.42607796 -11.768974 -6.5496516 -2.6288228 -5.6578774 -3.2928996 -2.02498 9.593907 -0.2490209 3.8640897 -6.854937 -2.9262097 -0.05760088 1.8211799 8.330024 0.27621943 4.1258616 1.880746 6.3656282 -0.36364406 -18.808247 -3.963468 -1.2447621 -7.3955507 -10.549841 -2.8253813 2.2882895 -3.8013754 -4.1006417 3.5310178 5.1828985 6.6639 3.0187182 2.9043043 -3.0242226 1.9105536 10.161191 21.948755 8.448931 3.7102203 -1.2280587 9.5851965 4.4603577 -9.115115 -9.559302 -7.5511527 6.098343 15.859325 -11.889244 1.5760849 -4.663349 14.826864 2.3069134 4.481899 -2.555599 22.427277 -3.4195604 7.156971 -14.944644 -1.0519786 -6.3909464 8.7155695 9.962333	Locoracemoside C is an O-acyl carbohydrate consisting of 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose attached to a 3,4,5-trimethoxybenzyl and a galloyl group at positions 1 and 3 respectively. Isolated from Symplocos racemosa, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is an O-acyl carbohydrate, a disaccharide derivative, a gallate ester and a member of methoxybenzenes.
86289876	-0.084560156 6.461663 2.964813 -3.6971676 -1.0403622 -15.733713 -0.42251074 1.9350928 7.180776 3.9743912 0.6244266 -6.8624563 -7.1615615 6.450187 2.243506 -1.2686845 4.620046 -4.2485743 -22.181318 8.437798 -7.215043 -13.470576 -7.6270494 -7.369709 -8.716387 3.7904649 1.409829 9.832461 -0.40445638 -5.9672008 2.5284684 -3.370285 1.2410219 9.177238 17.13174 1.676884 -5.4535117 11.3437395 -1.024711 2.088168 -9.812451 0.20228703 -0.5551229 -0.7354535 -6.0003786 -1.2991279 -0.58286405 5.4140654 0.29421124 17.471416 7.694994 -2.8002977 8.642708 0.742069 11.920847 -1.2945478 -1.4898462 6.479706 -2.5207384 -1.6684153 1.0166644 -8.904811 1.386172 10.108576 -3.5407503 -0.510689 3.254461 3.6746862 1.5886492 -7.697589 -0.275795 5.29075 -10.261362 5.828259 -0.3470031 -4.7578287 -13.343096 11.777712 -0.09801103 4.4581122 -10.49547 -5.4610915 -3.38426 4.860544 4.8471575 -3.641352 7.407146 2.0930457 10.705137 -5.470281 -0.7794539 0.88645387 1.7375036 1.5476632 -1.4697174 -2.6027007 6.0562844 2.2529066 2.0447974 -1.8167925 8.169206 -0.3281806 -10.858239 -1.7960502 4.1837144 5.6389055 -2.0113184 -0.2891332 0.70430446 6.767184 -7.64861 3.634311 1.0967528 -1.5995373 10.979376 -7.4948163 -2.92132 5.4853005 9.4189625 7.9442754 10.066228 2.9125853 -10.297276 -2.803209 4.255253 -19.870361 14.867954 9.504365 -10.48327 7.128536 4.3079906 0.39108098 -11.957705 12.581662 18.227367 2.4757304 5.341941 0.15470639 15.139681 10.67542 -8.512047 0.45024553 1.0915114 4.3767366 18.588484 -9.961736 -8.214095 15.202948 -12.737774 2.5275521 7.6306286 3.1222448 -10.975839 3.6413686 -1.9259865 5.2450438 15.4979315 10.8790655 18.481848 -5.386607 -17.717596 1.6862856 -7.8206286 -4.147552 3.6405697 -1.8980823 22.456623 10.408789 -9.378647 1.9266587 6.8135104 12.048628 3.7076857 -0.19126204 -3.3411453 -0.69883394 13.592857 11.169948 -6.816537 -5.4455385 -5.268452 1.0790765 -9.69744 1.5313121 4.035827 -1.1992288 0.8194188 -5.5658407 3.4532301 3.2522619 6.788519 9.848999 1.198552 2.346066 0.7001022 5.166589 2.4547048 3.8498597 3.4894674 3.2829087 -1.5723414 0.30801147 6.4676466 11.519459 4.866554 -2.4231715 -1.152895 0.24393427 0.30096662 6.569346 1.6096232 -2.791716 -6.194653 -6.1859913 -4.075862 5.994377 -2.6762981 -0.40059644 5.7397876 -5.119955 -2.7632365 0.4100075 -2.80539 8.409593 -9.112152 -5.753538 -9.64557 2.9063213 0.9678839 4.877916 2.6387434 2.280248 -0.18146276 -0.29173744 -1.2694025 1.273351 13.264811 0.094599724 -10.626282 -4.985566 -4.574866 -1.793033 -0.7152527 -0.9591974 7.6084137 2.9833498 0.77953815 -4.77703 -3.693446 -1.3211082 5.958227 2.1492243 -5.7943635 4.17381 5.778294 5.624709 3.1028082 -12.388916 -6.0075383 2.7705057 -5.718855 -5.2132277 1.277673 -1.112699 3.5554352 -2.0451248 5.5929985 -0.25878415 9.01996 -1.8713139 -1.3698387 -1.6565137 1.3093739 0.7305345 12.221955 13.09095 -1.6140883 -6.881545 5.411089 1.9502107 -2.533587 -3.1596944 0.7517899 0.18488806 8.304863 -5.612176 -5.1678658 -5.155951 11.191877 4.124752 5.132886 -4.0731173 16.189528 -2.8752837 2.187764 -15.2374 0.43871567 -3.2189615 6.100418 5.2953	Glas#10 is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#10 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#10.
24345	0.40259647 0.89720756 -0.43893135 0.39689836 -2.7944903 0.93184793 2.0098982 0.45135847 0.20084108 0.62915534 1.5430193 -0.008182131 0.97905695 -0.7310136 1.1324848 -1.5505133 -0.8813778 -1.2915926 -1.1758848 1.2622571 -1.8733562 -0.47547013 -1.2396985 -0.4525145 -1.9990371 0.22605109 -0.78513664 0.3898341 0.5235048 -2.2322998 -1.7429276 -0.40429667 1.153797 0.8582767 1.21233 -0.40829998 0.20160946 -0.5295092 1.8985288 0.17180374 -1.2948899 -0.68922246 0.9447217 -0.4276224 -0.21642266 0.7585251 1.7138442 -1.2637215 -1.4824767 -0.9519341 1.6973832 -0.6871792 0.76599085 0.84635574 1.4314239 0.9936373 -0.4339639 -1.1934271 -0.11890565 0.4571157 0.17666183 0.035909973 -0.3624878 0.32740033 -0.6957644 1.2613801 1.0148488 -0.21082 0.090124466 -1.074011 -0.3246742 0.8782532 -0.8491427 -0.7719961 -0.9842279 0.1838523 -1.0815455 1.0255543 -0.26542845 0.48983034 -0.80860794 -0.84141177 -0.21297854 0.52666974 -0.017113259 -0.6454453 0.10058412 -0.43027312 1.2097547 -0.34813386 -0.057284545 -0.89576185 -0.013786435 -0.65948826 -0.041787893 0.2142317 1.8761343 -1.1337194 -0.4412422 0.21771722 1.1257914 -0.52113354 -0.36328965 -0.45203918 0.19408762 -0.3807314 0.6635956 0.0025196709 -0.24764799 0.5485005 -0.2884422 0.71229804 0.3296485 0.15710881 -0.17964791 1.456414 -0.2701932 -1.3367269 0.78459877 0.3662026 -0.5810956 -0.54027355 -1.2880676 0.49410778 -1.041134 -0.64283574 -0.22135663 1.2769381 0.51558 -0.09941321 0.76520234 -1.2375249 -1.3833354 -0.14530794 0.43270582 0.2691246 1.1813564 -1.1085758 1.047354 -0.3484162 0.5165059 2.1511157 0.097623736 0.8450784 1.99441 -0.5742249 -1.4383202 1.7762287 1.0766692 0.12083502 0.8857834 -0.30658537 -0.590019 0.12323199 -0.6208754 0.9782406 0.6694451 0.46270084 -1.0674975 -0.34398204 0.22189155 0.3406621 -0.49148878 1.5653616 -0.07398383 -2.9902682 2.37711 1.146485 -1.1285857 1.4594903 -0.13698804 -0.38866028 0.0042273365 0.555286 0.9011399 -0.57041276 0.2623785 0.22743025 1.5096399 -0.15695818 -0.10393808 0.12525085 -0.7626168 -0.56186867 -1.0628076 0.6990673 -1.6880533 1.1877587 0.24006009 0.5518748 0.87749183 2.121242 0.13954873 0.043083265 0.10671574 -0.0019870624 1.1729491 -0.15174438 0.9425243 0.04527524 0.2381231 -0.4344563 1.7431186 1.180111 0.48107708 -0.3894409 -0.3910352 -0.74885696 -0.31500405 0.70837885 -0.16604024 0.85222244 0.66411966 -0.07816169 2.1153333 -0.5417224 -0.77281755 1.5168895 0.70055103 2.5702217 2.1291351 -1.8807813 0.3706547 0.39172614 -1.8903193 -0.4318058 0.13546872 -1.2381289 0.12493195 0.16019991 1.0019121 1.8176308 0.83086777 0.75921 0.25401416 -0.72134215 -0.7565817 1.1910927 0.86817414 0.23656826 0.84456545 -2.5866098 -1.2855079 0.9474108 -0.7608032 -0.06997736 0.9910721 0.049386114 -1.6295621 -0.6989059 0.09245184 -0.48269427 2.2943008 1.2736294 0.18087119 0.76097816 -0.28782824 -0.7088584 -0.02645266 -0.8594135 -0.32654357 0.90518343 -1.0893003 0.3519749 -0.20569053 -0.8451786 -0.15423663 -0.85949624 1.8790331 0.13959505 -1.2471639 0.77650714 0.6031358 0.8913584 1.2087135 -1.288161 1.3703158 0.5491641 0.08341035 -1.0323181 0.5561027 -1.0724769 -1.237061 1.116104 2.1116996 -1.5596855 -1.2403427 0.69730026 -0.20230846 1.1168318 1.2257437 -0.43109584 0.4406139 -0.8066175 1.5511298 0.092095 0.3992788 0.44800946 0.11091863 -0.87080723	Iodic acid is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.
142966	0.07963129 1.3900375 -0.41224194 0.89608043 -0.700837 -0.7853924 -2.7129502 -0.15419137 -1.7916036 2.7541778 1.7022091 -0.5023147 1.816343 0.7187145 -0.48868194 -1.1712382 1.4385835 1.6823213 -3.3663692 0.715983 0.73449504 0.77656496 -1.7561731 -1.2732483 -1.4664265 0.82407653 -0.42183954 2.80236 -1.2699076 -2.2835212 -0.6550708 -1.1649098 -0.9219991 1.886114 2.8988378 0.6687841 -0.08719894 2.293313 0.19863632 0.021487545 -0.29174262 -2.1457345 0.79291993 0.004547715 -2.115344 -0.010665864 0.591082 -0.3037871 -1.6006376 -0.26477796 1.9684736 -0.0789272 1.609256 0.57922584 -0.5800023 -0.39424318 -0.36875087 -0.27569216 -0.060581077 -0.72393477 -1.1784751 -1.3365185 -0.27901727 3.0664914 0.29018444 0.9209367 0.39988273 -0.6990615 1.398647 -1.2246276 0.9614624 1.5969341 -0.3842532 0.57914805 -1.0809939 0.56801397 -0.78377545 0.98943645 0.17875761 2.0599597 -0.39965212 0.05977282 0.34854582 3.2501428 -1.3093649 -0.97211057 0.9562312 0.0062192567 1.564004 -0.55903864 0.054001346 0.29207945 0.2554547 -0.17926794 -1.0981033 0.010961294 -0.22856969 -1.0836674 0.43791485 0.46300113 1.3141202 1.0824219 -0.4506826 -0.30088612 -1.971298 1.0169828 0.46676296 -0.3408805 -0.26399994 1.6473892 -1.1879706 -0.79078805 -2.0125957 -1.7204173 0.19627692 1.0638769 -0.8617747 1.2431704 0.4323494 1.3805778 1.3765329 -0.25633758 0.13700691 -0.22434734 0.8716478 -2.5653493 2.1382778 1.5570927 0.32007766 0.8575809 1.2058321 -1.7442942 -0.21668527 -0.31242353 0.30062443 -0.88160443 0.8712815 0.110622466 1.4374365 0.10000226 -0.01095568 0.91857004 2.451344 0.5981208 0.75448537 -0.8956384 -1.2900517 1.907164 -1.4199072 -0.40763223 -0.058639795 -0.93553126 -0.5736041 -0.11728977 0.86400807 0.19173098 -0.60361636 1.4565706 1.2976259 0.91792727 -0.87028456 1.9428246 0.4365362 -0.6001212 0.43027046 -0.41563952 0.16198076 1.2939507 -0.11865196 0.031277463 -0.5496273 1.6792786 -0.06496648 -1.100117 0.21597591 -0.8187046 2.2341647 -1.043015 -1.7195331 -1.4748108 -0.046890087 0.5299223 -0.23906861 -0.5668022 1.1334534 0.47957337 -1.2903023 -0.14782743 0.72893625 0.51816267 2.3361576 1.8443534 -0.5202495 -0.5252413 -0.06407596 0.7263473 0.98865885 1.0940579 1.956941 -0.11180178 -0.5367487 0.022946596 0.6588443 -0.41193834 1.1787215 0.044960745 -0.08708688 -0.13452846 0.7594309 -0.6370443 -0.66914636 1.4084991 1.4837961 -1.8407602 1.0687418 -0.55668545 0.18102047 0.2712649 1.4732435 0.10949035 -0.20959555 0.7967163 -0.27597234 0.16872296 -1.7002436 1.0174303 -1.2342849 -0.7271416 -1.3463557 1.4756366 -0.22340633 0.6968379 -0.106489 -0.18598439 0.9455223 0.38148874 1.0442717 -0.5830179 -1.6111212 -1.1371927 0.0018593222 -0.5418285 0.87034976 -0.8283763 -0.7311194 0.04569968 -0.11390055 -0.03285914 -1.2977886 1.2639099 0.8167981 0.19583869 0.9313475 1.2511681 1.0145828 -1.0067497 1.5487517 -1.4338217 -0.52860963 -0.45881402 0.68257093 -0.13452269 -0.7010956 -2.6125546 0.37752506 -0.5300815 1.9379497 -0.39554524 1.7051097 -0.47264037 -1.295143 -0.79723305 -0.19235006 1.9911954 1.4748669 1.0753086 0.19284476 1.7821559 0.35407728 -1.2639499 -1.9043276 -1.1071154 -1.9401422 0.15336274 1.2715571 1.121657 -0.5962974 -0.8403926 1.263964 1.6603234 1.0585352 1.3328469 1.8471642 -0.23274346 0.514832 -0.22852013 -0.18931131 0.72568107 1.2975863 0.47507858	But-3-ynal is a butynal which has a monosubstituted triple bond. It has a role as a mouse metabolite. It is a terminal acetylenic compound, an alpha-CH2-containing aldehyde and a butynal.
126843482	4.487764 9.791444 0.25091603 -3.588104 -5.0050907 -18.838903 -2.8499968 -0.23987779 8.1241255 10.249031 3.5357 -10.229799 -6.979316 11.344645 3.0218556 0.06812787 11.9829445 -6.497198 -20.968964 11.160938 -10.506169 -15.609272 -12.534697 -4.959679 -14.401165 5.3132453 3.8528054 17.44035 -0.43259192 -9.14163 1.6319016 2.2172694 0.053041033 12.38005 20.724146 0.3840808 -4.06047 9.2536955 -3.5186658 3.0866566 -12.571711 2.837483 8.545771 -0.010793284 -5.654131 -2.1797092 2.3682618 3.1117783 -3.0170565 17.251741 8.84791 -4.2179885 9.959364 -1.9755361 11.502184 6.2690635 -1.7186389 11.058592 -2.3661573 -0.8976466 8.145014 -12.567784 -1.6184163 12.768844 -8.725554 -0.89288664 5.0854244 7.160205 2.7017887 -8.642347 -4.164899 6.7068663 -11.955447 2.0165837 3.4975493 -10.066498 -12.770873 14.1396265 2.7005215 6.0366955 -8.117076 -7.059229 -4.750924 10.071707 5.487527 -9.032304 9.620463 -1.5718442 14.578314 -6.4639783 3.9005444 -2.7363229 -3.561476 4.8152003 -3.2398436 2.3332148 4.49428 3.1851614 -3.3897467 -5.092614 6.3829226 -8.73364 -16.201347 0.6072645 9.713589 6.7176595 -9.352799 -5.99097 -5.5351586 9.795457 -12.323124 5.2194667 7.72017 -1.4980868 13.055292 -11.245784 -1.8275185 4.780863 11.410545 11.82178 9.046142 3.7624533 -9.641239 -5.2981386 8.175491 -20.195824 18.619951 9.710844 -13.029295 11.706031 4.475143 3.7374551 -14.966066 9.446044 20.174734 3.7539449 8.641343 2.0189207 17.958279 13.475607 -10.944052 1.7310944 3.5912993 6.035957 13.171212 -9.664931 -11.054909 13.057213 -11.643524 2.2500625 2.4653056 -0.45131585 -11.002773 3.769221 5.191002 0.9664853 17.219646 8.901578 17.448065 -6.280194 -18.735212 3.3843775 -9.754763 -5.1991615 -9.397332 -4.8320866 25.268799 7.166473 -11.312772 -2.9171276 2.920692 10.7042 5.1876497 2.4702675 -4.6645484 -2.3625557 7.710446 16.588242 -5.96794 0.17857584 -7.600031 5.820291 -13.668177 0.4376164 5.837103 -1.5343862 1.3901737 -5.859305 4.94434 3.772426 12.001726 11.29248 7.316025 -3.0791025 2.5839076 6.0903645 9.169319 2.9857626 3.9218388 4.5961823 3.0301914 1.6159946 9.848067 14.354024 6.6141367 4.8013444 3.0494316 1.6234597 3.267421 10.963998 2.0025983 -3.2344398 -9.943129 -8.137993 -0.47457355 6.8292675 -0.77135384 -3.8289201 3.461194 -3.183908 2.8517244 -6.993865 -5.7518563 6.4133043 -2.2636564 -12.102859 -10.752302 3.6846175 0.957148 8.85401 1.4799104 0.49846128 3.9087896 1.3372071 1.031187 4.673489 11.513713 0.412488 -7.454787 -10.8119335 -9.15394 -2.6375062 -5.7460713 2.1210363 -0.3576373 0.5610286 -1.1876961 1.5340204 -4.435493 -6.9146214 7.3202252 2.5825384 -7.733555 7.426403 4.359248 13.530023 6.084275 -12.058642 -3.0173316 6.158345 -9.303439 -1.2298825 -1.8406657 0.60012513 -3.0368977 -4.1804595 5.971657 -0.9305374 10.526904 -2.1221123 -2.8008752 -2.1643019 -2.5295618 7.0232024 15.931479 7.6637506 -2.970622 -6.5517635 1.4811052 -3.703969 -8.128702 -4.5887136 3.2855809 -0.65206486 5.8647637 -11.428956 -14.083261 -6.0345373 15.877086 6.239344 5.809686 -5.4004164 21.049778 -1.7827516 -3.128325 -19.286726 0.73116094 -6.1927557 7.783268 6.4520707	Hyocholic acid 24-O-(beta-D-glucuronide) is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of hyocholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is an O-acyl carbohydrate, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a hyocholic acid. It is a conjugate acid of a hyocholic acid 24-O-(beta-D-glucuronide)(1-).
443294	-0.5331662 8.1148615 -2.8919058 -4.452441 0.9854249 -11.0176115 -4.8999844 4.0960555 3.8314314 1.8890444 3.40209 -8.734608 -1.5499662 14.472609 5.4327197 -3.9215393 5.203297 -3.5625057 -18.038643 7.4293303 -6.5078673 -8.546615 -5.2284203 -8.102865 -6.023431 1.0046469 0.43452713 8.682182 -2.7414982 -5.3493857 1.2778863 1.9189796 6.087181 9.185508 8.283197 6.990823 0.06748399 5.7525573 2.9365747 -1.4311739 -5.117018 2.8004344 -0.5703319 -4.662892 -3.2835767 -1.1568182 7.865341 -2.468909 1.5877099 10.809818 6.929177 -2.5275774 7.5607047 6.500137 5.5669813 0.93308985 -2.4975436 -0.66790855 -5.403959 -1.781472 1.1313105 -5.0133038 1.1098987 6.127769 -6.057851 1.1477501 0.0046640094 5.003957 -2.0410624 -1.41429 1.3612003 3.1271503 -9.748779 -1.5028296 -3.1257546 -3.7061157 -12.499973 10.715626 7.872113 8.776622 -2.3914378 -7.1123037 0.84818673 4.4183927 0.7697911 -0.99038064 3.6606762 0.27563405 9.522504 -4.619459 -6.7822356 -4.732914 -0.40875676 1.9321227 -0.34548867 0.5052952 3.614341 3.1716077 -2.8332996 -0.85195935 3.0115614 -8.818241 -10.855696 -3.1361399 6.0509286 2.848384 0.32749858 -3.2271426 1.4902576 2.5724618 -6.218715 -0.03571683 -5.1286507 -6.048776 9.051639 -8.901427 3.158244 4.835735 6.1211815 9.70017 8.401703 -0.5384029 -10.073463 -4.6384273 10.057247 -15.267535 16.38262 4.6531506 -6.064672 6.1021156 4.653632 2.197761 -13.231875 8.437735 18.253815 3.6264613 0.8143198 -4.9974785 12.07371 12.802796 -6.4061675 -1.6852374 -0.80024487 6.196021 15.705855 -11.533434 -5.5569215 9.147085 -12.825273 2.1623166 10.775485 -1.8839662 -15.394525 2.3548148 -2.52165 -0.2589688 11.743823 4.578653 8.786116 -11.201446 -9.041206 1.6388918 -9.851359 -3.8270772 6.8894105 -5.620511 20.329273 9.433762 -3.9843028 -3.0943577 1.8020152 2.1693013 11.73923 -1.3306289 0.9156013 -3.0833454 8.905893 5.55751 -5.036223 0.37465495 0.99498314 -0.6691009 -7.602795 -3.8279238 5.941695 -3.1170712 -4.577153 0.55400705 -0.103844106 -1.0335338 14.080642 1.8482214 0.6725747 0.60889983 -2.5755057 -1.1958804 -0.7219337 -2.8952463 0.6546988 -2.8805733 1.7087293 -7.280682 4.445411 8.681546 -1.9552412 2.997392 -0.5870632 -0.7099093 7.6914616 6.1931286 -0.7792734 6.92759 1.3724757 4.1061935 3.1914575 5.710146 -1.580368 4.0042377 0.40828085 -3.6179285 0.7754689 -12.429882 -8.074709 1.8093457 -8.595475 -5.576576 6.298481 -4.383888 4.379653 -4.4479203 0.07331672 9.525474 2.2628317 -3.6399424 -0.88098717 2.8308632 2.327856 -0.47773597 -0.83740455 -0.3396916 0.04539244 -6.7344856 -4.3415775 -0.75715774 3.141363 -0.23558961 6.553914 -0.7104557 -4.2836037 -0.19784668 2.924017 5.552467 2.0597043 0.25599572 -2.0512476 4.002502 5.175474 -10.689373 -0.70901227 -5.7210855 -2.856562 -4.591624 -5.016739 5.5958376 -5.9656343 0.16033064 1.1145723 2.3397489 4.484017 5.935126 2.2296648 0.38821015 5.568712 8.570522 14.436615 -1.5944034 4.01834 2.7505643 1.8371248 1.4734961 -6.133603 -8.220574 -3.287138 6.312437 8.081258 -6.5217733 2.3987737 -1.0972644 7.5375357 -1.8493917 6.3544292 -1.2639743 11.418608 -4.2033935 1.3084815 -10.634377 -0.0068903714 0.87485886 1.7828913 2.1712456	E3040 glucuronide is a member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a beta-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040. It has a role as a xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines, a member of benzothiazoles and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-).
101087010	0.5927942 2.2425003 -0.31715304 -2.6155694 -2.935369 -5.5318236 -0.73234075 1.7662883 -2.1992774 2.494654 4.5111475 -3.8080914 2.8348873 -1.2728379 1.1033323 -2.0734084 3.1234734 -0.62627345 -5.9167743 3.6223705 -1.3766851 -4.5485353 -0.78146803 -6.773936 -2.9122152 1.1266593 3.2675855 6.4636207 -2.7830615 -5.2732863 -2.3924954 -1.4334682 1.3427465 4.247306 4.185492 4.386649 0.51128024 4.104746 2.2008424 4.502817 -1.9386593 1.4370376 -0.303804 -1.4516709 -3.3258932 1.9147134 -0.0591105 -0.68492746 -1.9399877 1.3641366 3.7674599 1.2281055 0.19148158 3.5775754 1.5703335 0.76675117 -1.1985781 1.437978 1.2158649 -1.9855936 0.9743738 -1.9256688 0.70946205 3.711613 -3.346169 2.1997252 2.2420902 1.9119436 3.3518984 -1.8957002 4.0301104 3.1905012 -4.413867 -0.57761943 -2.4196122 -2.1603796 -5.8306828 2.7504525 2.1674876 3.7163289 -2.9347196 -3.4856226 -1.3882617 3.8444858 2.4846504 -2.764081 -5.6495743 0.6683533 2.4431417 -0.7948377 -0.20115298 0.059508428 2.4742115 3.394937 -0.70609075 -0.50690645 0.7787127 -3.6625397 -2.964293 -0.14314456 2.4453132 -1.6975622 -3.446781 -2.8477092 -1.5412807 0.70264304 -2.4501226 -0.85616386 0.61045206 2.6102877 -0.5316482 -0.48024726 -5.3313813 -2.8927534 0.7060458 -1.016697 -0.7850289 5.021901 0.9617505 4.6593227 2.4961128 -0.9976173 0.802705 -2.4328582 1.6727629 -4.3018117 4.924143 4.7211103 -3.207776 1.6357495 1.7293097 -1.5091927 -5.1947546 2.94205 3.7809484 0.438351 -0.03385879 -0.942975 8.818657 2.519103 0.13563693 0.96953934 -0.35781178 3.343615 4.6475916 -8.657507 -3.862054 3.208146 -0.5191263 0.3316357 -0.66280574 -1.215833 -3.447267 0.9956676 1.3306041 0.67026544 3.1987572 2.8952665 5.6482105 -2.5603647 -6.387994 2.1240768 1.2146938 -2.18563 1.180685 -2.9282699 5.946371 5.43385 -3.632622 0.68987346 -0.22776113 4.288145 1.9958326 2.2133777 -0.97116816 0.4770775 6.0354214 3.2192469 -2.153918 -2.3121052 3.0517118 -3.5856519 -6.2808084 0.40249583 2.6231408 1.4554131 -5.068858 0.23965636 -0.39485607 1.3040367 4.6654277 4.084001 3.0644848 -1.0360868 0.27964428 2.4444315 6.745471 0.5405648 2.255243 -0.34949028 -3.4430227 0.811432 0.89278054 3.052682 -1.9106593 -2.452384 3.1591074 -1.3872921 2.4244313 0.6173117 -0.29953486 2.0372899 2.707971 -2.904032 5.887907 -1.2033002 -2.959524 -3.769739 3.6076245 0.55760336 0.043915715 4.937722 -5.21432 3.714694 -4.667239 2.7626348 -1.9852659 4.141592 -1.4375916 1.7251136 1.7055358 2.7493007 -2.6281142 -1.555203 -0.7928182 -1.2263722 1.5270594 -1.6721684 -5.2914996 -2.005107 -0.38887948 -0.15488957 -1.9905323 0.4100088 0.52560496 -1.816643 -0.87543416 0.04205586 -3.5806413 -0.118282534 4.6637287 1.3076655 -1.6731818 1.0979588 -0.5432101 -1.5683224 4.7159357 -1.8323985 -0.4083708 -3.2606816 0.34078953 -4.8043604 -1.494855 -1.4544672 -2.0247252 1.8650951 4.777248 -0.81304306 1.6664228 -3.0121322 -2.0854912 0.4037395 3.4351873 4.176587 -0.020415459 2.3890467 -2.1011643 -0.22103694 -1.5371026 -1.0642027 -4.976519 3.7321825 1.3104388 -0.4784098 0.23269047 -0.28434646 1.2258626 -0.3946615 1.874007 1.2068099 4.6662636 -2.0574558 1.0088899 -1.4035118 -0.85209894 -2.8191912 1.1113074 -0.58296776 4.3174753 3.4229486	(2Z,4E)-4-hydroxy-6-oxoocta-2,4-dienedioic acid is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is an oxo dicarboxylic acid and an enol. It is a tautomer of a 4-maleylacetoacetic acid.
9960605	5.0966277 17.731852 -1.5660331 -8.354521 4.535417 -18.699848 -15.223011 10.032406 -4.4451838 8.423385 17.922462 -15.443404 2.8905041 5.8261013 4.217918 -4.294637 0.97329897 2.4410825 -18.973553 6.417384 -11.746217 -11.123517 0.15122798 -13.842491 -4.6007404 -1.271338 -2.8846436 13.229095 -7.496113 -11.5041065 -4.353898 -7.144737 4.3418093 7.849099 3.0728574 11.3917465 -0.3079821 13.506585 1.9060049 5.752488 -7.015076 -1.3706018 0.8381765 -6.725335 -4.699515 0.06501411 12.407062 -4.8497705 -5.4381146 5.6539197 16.807795 -1.1413138 6.8522015 9.252035 1.4873451 -5.6876087 -1.7765207 -8.993253 -10.191843 -0.8143048 1.8666444 -4.3780785 0.9899563 2.6838984 2.0067542 6.4891977 5.2734017 2.828922 0.35850066 6.068909 2.659957 -4.714983 -3.0196204 5.6458597 -5.8109007 -6.5965095 -8.13347 11.439511 17.234142 6.707008 -1.3812045 -14.225721 -2.9526975 2.1412408 1.5965277 -7.35718 -1.2624557 3.2473605 14.918135 -0.6076869 -1.127278 -3.8658779 -0.62264425 3.882222 -1.0107288 2.1081562 8.802069 -7.702219 -6.214212 1.5931585 -2.6206203 -0.1667152 -8.235463 -3.5564191 -4.3636684 0.91879934 3.117077 -12.156321 8.0527935 4.567979 -14.339751 -3.8233206 -7.445131 -0.23964752 10.284299 -3.203186 -1.6396468 1.4118758 3.9742548 12.05278 10.389027 -3.5099738 -13.252187 -12.558992 14.098831 -11.326806 13.77566 13.209612 -0.7872855 6.6972537 5.8327713 -6.7997956 -13.681882 8.891259 7.5623345 8.2217245 0.19568446 -10.855097 12.604467 8.060191 1.404627 -1.6126927 -3.4410367 7.4203506 20.872648 -12.16956 -3.0156736 16.519712 -10.376411 3.2464767 13.994722 -5.4099674 -15.730768 -2.4521163 -2.7651045 4.883828 11.481586 4.9837894 5.552214 -6.2772827 -9.339838 -1.3954508 -10.878679 -4.576139 11.606512 -7.6626334 20.26953 12.848951 -14.971273 -7.585659 8.196896 6.5766377 11.027605 -5.4730783 8.443916 -3.4910038 21.072578 7.3597536 -10.860671 -2.3221262 7.686134 -1.160134 -13.713959 -6.0438194 5.941457 5.0677176 -12.973645 6.6323524 1.6166044 2.588145 13.235085 7.518284 -2.6417685 -2.712978 -17.473238 -2.9468544 7.4972153 0.79411656 -1.6662264 -2.533787 -10.465899 -16.458466 6.564418 8.937818 1.6162242 -1.0641739 4.524431 -2.908786 10.566592 11.267655 -9.372739 11.121177 2.7772343 2.4913952 5.684727 0.02702161 -4.492001 2.0893059 1.2652547 -4.719263 3.327808 -9.438162 -14.578975 -2.2179017 -13.870239 -1.7901843 15.932505 -9.889619 3.2416284 -9.140165 4.66577 18.74973 1.2031517 -3.174327 -0.88970387 4.9231424 -1.4721495 2.705187 3.5743792 0.13947251 5.6370177 -8.763598 -4.2679067 3.379679 1.1519437 -5.4456058 12.999299 1.4586091 -8.674831 9.266168 3.8670712 13.269886 11.414867 -4.4759493 -11.044296 -4.6244955 8.739798 -12.297787 1.2408626 -16.197233 4.576986 -6.8933105 -4.980947 3.0865664 -4.864796 -3.3435478 -2.7933612 3.8108335 6.424794 7.3921075 3.5647736 -0.28197375 10.233721 15.94491 20.521173 -5.237602 9.877759 1.6768743 6.0499253 -0.22577804 -14.152957 -11.956771 -8.286867 7.999691 11.086109 -5.3771224 8.378598 -4.092684 5.372597 -0.93838626 13.925507 6.5970244 11.792209 -8.482885 11.802283 -7.4970074 2.7395115 -1.5429554 4.7545395 8.073974	Butamben picrate is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has a role as a local anaesthetic. It contains a picrate anion, a butamben and a butamben(1+).
135424354	1.1395848 3.5946956 -1.0026646 -3.038942 0.41160256 0.6347234 -2.6449375 3.9278789 -0.94890416 1.0508895 4.091486 -5.4215574 2.197175 7.006869 0.27446294 -3.5131269 1.9365745 0.3000869 -7.2163777 1.2669026 -3.472709 -3.5224311 -0.80197245 -5.1993017 -2.2282193 0.67164224 1.1647034 4.274446 -2.5895283 -3.3011749 0.67933875 -0.8683946 1.2819669 5.462495 3.572988 5.013404 -0.101691365 3.5593505 0.015762597 -0.1110055 1.0078439 -1.8239329 -1.0281858 -3.6035118 -3.0359266 0.23175795 2.733539 -0.44815207 1.8873855 2.8544123 3.1145234 -0.289666 2.1320043 4.435397 0.8263869 -2.4574947 1.5707281 -3.4561436 -2.718408 -0.75401264 -0.83603156 -2.0496006 1.7441297 4.3559055 0.34492093 0.58157706 -0.6004002 2.4718232 -0.14618994 0.368253 0.51246816 -1.580897 -5.0346093 -1.0903133 -1.387083 0.40737158 -1.6127253 3.7955241 4.021705 3.2407465 -2.0768318 -2.4976108 2.0517836 3.6278677 -0.70461905 0.19700961 1.0578883 0.9751497 4.634117 -3.2845826 -2.0234628 1.673136 2.000692 -0.26834366 0.006059125 2.205074 1.0949063 0.5089027 0.85593754 2.1934066 -0.03227483 -1.6157202 -4.2310305 -0.28574425 0.27915537 0.8527102 2.4344485 -0.20323788 -0.4113381 2.9905794 -3.4598868 -0.8417706 -4.6946497 -2.9905176 2.6140487 -2.1807678 2.1100698 1.8872261 2.2368526 5.8247066 4.7259917 -0.048123755 -4.473078 -1.9547833 4.226602 -4.9547 7.0251136 1.6454802 0.56183827 4.7030773 6.062981 -0.85213196 -6.555201 3.272095 6.8744965 0.36768532 1.4957378 1.178186 7.1239657 5.841058 -2.5961537 -2.6189737 -2.141636 3.591353 3.7488878 -4.3068366 -2.2673097 4.2112856 -5.6129227 1.0551164 1.857929 0.6712674 -9.891956 0.8345684 -2.2077801 -2.1397557 4.2406573 2.6285524 3.4954443 -5.0392985 -3.392047 0.7767966 -5.7989054 -3.7560954 4.6492925 -2.8210828 4.001778 4.696203 -1.8039434 1.0048517 0.71934247 1.1283937 2.6044667 -0.41065204 -0.18389247 -0.89844227 4.977614 2.7017283 -1.7018149 -1.2848611 1.9865371 -0.5354079 -0.68547213 0.15901694 4.2924185 -1.4414599 -1.6944227 2.5766711 1.3615711 0.2906463 3.9552064 3.6335642 -1.8399916 -1.6010795 -0.6682948 -0.30525708 -1.1785058 -1.0592068 0.7941895 -0.61997616 0.057865366 -3.8587012 1.328793 3.0038524 -1.8339235 1.635146 0.660329 -1.2469965 3.6247175 1.4223423 -1.2680165 3.9950695 4.1531663 1.5748806 2.7125669 1.4025755 -0.38802633 1.7984924 -0.78415704 -1.0322855 -1.1720153 -4.2727222 -4.7602434 0.82337034 -7.440822 -0.40871102 2.894111 -4.682809 0.3500076 -2.9332676 -1.2750483 2.2391222 -0.6215822 -3.6775434 0.13370347 1.2774558 3.2913566 -0.27488935 2.743906 1.0028446 1.5744903 -3.3434045 -0.59033173 -1.391191 0.5934117 -0.085971326 4.318043 0.38193995 -0.51932 1.9496393 2.8388078 0.96632326 2.3889577 1.2840273 -1.7494173 -1.1782215 3.4124174 -3.3965416 -0.75273657 -4.0619564 1.1987703 -2.4683976 -5.1926265 2.2755527 -1.3747773 2.700694 0.06154428 -0.48606986 2.6499789 1.8361101 0.7152132 -0.4538057 2.2277842 1.7623322 3.1494274 -1.7440834 1.7307516 1.0075982 3.0606675 -1.3484899 -2.9598815 -2.2495906 -1.5389321 2.2990487 4.200127 -0.026580349 1.3859053 -0.4716729 2.9654088 -0.98501426 1.7834446 0.90487367 4.6685004 -2.7195878 0.95748824 -4.1101937 0.37661275 1.3216155 -1.4255407 1.6950175	Ethirimol is an aminopyrimidine that is 2-ethylaminopyrimidin-4-one carrying butyl and methyl substituents at positions 5 and 6 respectively. A fungicide first marketed in 1970 and used as a seed treatment for diseaases such as damping-off, it is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is an aminopyrimidine, a pyrimidone, a secondary amino compound and a pyrimidine fungicide.
70678863	-0.6868747 19.56051 -0.70122176 -20.800764 -8.465563 -31.46983 -4.102996 11.863588 6.0088873 22.487953 16.046711 -16.77367 2.4504182 16.351988 14.275365 -17.93682 17.403902 -6.5033054 -57.922287 2.2553656 -8.2063055 -30.878494 -24.278341 -26.773432 -21.192816 0.9558661 8.913255 45.36536 -10.265509 -22.322079 -0.30575615 -3.1802926 8.2709675 16.168674 43.95556 11.170389 -5.3466787 24.850706 1.2253879 -1.470222 -1.0852911 -1.815711 -4.386301 -18.624289 -25.254864 7.0912294 -0.49507225 12.069237 -4.2941527 34.74105 27.542269 -12.77526 31.072613 22.136513 31.93102 -7.8675423 -11.085148 5.4671516 -9.703964 -19.44865 16.580381 -23.965416 6.5727797 35.263813 -17.010283 8.5497465 13.289359 -3.895036 20.355234 -8.246483 11.936257 16.59922 -41.65717 12.190715 -7.184442 -3.89233 -37.0275 20.691517 9.5445175 -6.4138412 -27.511774 -8.109274 -12.120966 13.126951 10.4789295 -3.7950313 16.303978 -1.5681403 27.54015 -10.680776 -5.442221 6.7612863 22.031378 6.6043787 -4.741966 -4.512872 25.08793 1.9885467 12.493894 -7.427006 22.06902 -1.0087049 -33.2303 -12.025409 -1.038849 14.417693 -4.0265083 -2.3415775 15.77463 19.512741 -19.80932 10.962553 -22.516705 -5.2823453 12.009218 -19.43513 -17.13783 13.714857 26.052265 35.23967 31.911455 8.938288 1.4030521 6.1876183 12.470123 -58.62189 41.87009 32.523678 -19.412579 31.249489 14.781703 0.42337215 -38.232155 34.510353 48.455902 -1.9343417 5.716486 4.561586 61.798412 37.531307 -25.086678 -0.97357446 -0.21262884 22.750616 40.72289 -63.41209 -14.046062 30.619509 -48.59647 7.506679 -1.180228 4.8525567 -48.80449 19.764038 8.467973 3.124053 37.48044 42.683617 60.111244 -21.380264 -53.81182 10.450502 -20.307861 -20.856684 14.423629 -6.069059 38.43573 31.658604 -30.123373 5.951816 20.709864 38.402473 6.991007 5.560565 -18.929186 -8.073854 46.122498 36.00564 -15.823287 -15.966648 -13.055106 2.190983 -29.497625 -1.1615288 23.031376 3.5288868 -6.1771083 -7.0989656 6.2029514 4.4535894 9.660069 38.413525 14.350784 -2.5602534 4.098769 12.795015 20.408796 2.232276 5.5595603 13.079166 -4.076309 -0.86519384 20.517109 29.974783 5.9697747 -5.4821153 2.9453044 -8.756764 7.3245187 12.666379 -10.483059 5.425311 -8.088858 -24.623968 3.1539018 4.2672415 4.170147 -0.42256576 27.572693 -10.60598 -4.8700285 19.438921 -16.94896 22.988962 -35.747402 1.4726033 -21.023182 11.327254 3.2432659 12.566551 3.0354009 10.526787 -8.297046 -13.308648 6.061456 3.7317536 23.589993 -14.359918 -28.139025 -27.528427 -6.4683433 8.298611 0.0011210442 -13.372783 8.5728855 10.43555 0.11743379 -9.409273 -10.618143 16.718306 13.320206 2.2515604 -4.233504 10.740875 11.837815 3.1368542 12.715602 -33.264076 -14.543923 -0.4223547 -12.837528 -31.036205 -7.383409 -2.0223145 6.692414 10.847675 18.37645 13.205014 22.754416 -10.54433 -9.880791 -4.556502 11.810137 4.058104 20.857906 35.53682 -5.454571 -9.314885 18.040068 8.194069 -21.935438 18.139261 -13.555777 -3.3771837 26.889135 -15.131733 -10.3383255 -9.692746 38.556396 19.850922 24.830776 -1.8164771 33.154522 0.9317748 3.3436928 -32.3889 -0.95929617 6.5810285 16.755848 10.884908	Beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
135563782	0.65243435 6.7886534 -2.7143211 -1.3378379 -2.505698 -6.7204328 -6.7185807 -0.3393019 -0.381312 2.9979699 2.538474 -3.043945 0.4638251 11.100278 4.783099 -1.2894212 6.1932287 0.1189328 -9.768804 7.9529037 -5.2863984 -4.912565 -4.5540533 -5.071097 -4.9315505 -0.7593577 -1.7702415 8.311196 -0.021320902 -5.030158 -1.0944077 -1.7936244 3.093286 5.3326373 6.489519 1.1867276 0.33321843 4.5345874 0.07558048 -0.89692724 -2.8450181 4.192408 4.0405574 -2.9967997 0.8753807 -5.2110634 4.754429 -3.1738472 -0.5837281 4.7723694 7.4784255 -5.0155244 4.220641 1.9861218 1.8873305 0.07475226 -3.6358354 -3.434805 -4.9791613 0.94563156 -0.10008122 -1.0788258 -4.1013417 6.5086083 -2.771382 1.3136238 -1.538571 4.264664 0.6400758 -0.7613296 -2.0167155 5.134124 -4.2573686 -1.1567745 -0.2560628 -3.441197 -8.702844 9.602453 4.518896 9.000586 -1.7236577 -3.7784734 1.856719 4.391888 -0.35909772 -4.5165915 1.7217915 -4.9314804 8.887537 -3.9078958 -1.3708055 -2.262781 0.42995757 2.0626335 -1.7278527 2.7282958 -0.42148823 -1.0382941 -3.8881602 -3.2245278 -0.05327874 -7.1291604 -7.6435223 -2.435301 8.066181 1.9989529 1.1676632 -8.3967085 -2.7489386 4.570515 -2.3175323 -2.3546402 -2.0887294 -0.47693574 8.904089 -5.2143645 3.8843548 0.46165192 4.670857 5.2934256 2.6045992 -0.61487526 -6.8684096 -2.1147032 8.591432 -11.124306 10.202028 2.9975624 -1.7171932 4.223256 6.3303413 0.023844084 -10.434745 6.0250983 10.324189 4.406591 0.8447737 -3.2072136 4.278208 9.579995 -3.0373821 0.4071807 -0.41757774 3.660034 8.5652 -2.9397762 -3.1558034 4.947428 -6.2632904 2.9693367 5.537067 -0.7301525 -12.532251 1.7621858 -1.2357831 -1.1403142 6.912583 1.5762132 3.3182838 -8.428406 -5.8579874 1.120867 -3.5177226 -2.5820308 1.1253911 -5.2228036 11.97506 5.776141 -7.303655 -1.1891192 -0.7124419 0.9982871 4.885154 0.71289533 2.0209699 -2.2795887 2.4415638 3.9138434 -1.1234591 1.8868186 4.0824733 0.598205 -6.1745167 -2.4722114 3.7704458 -4.3346014 -8.537721 2.6641304 0.25263613 0.916782 7.948589 1.5685154 0.8765468 -1.9617999 -2.854645 -0.59461534 6.3891616 -1.8792062 1.117421 1.0590802 2.4037898 -6.3510156 3.6780825 6.1927767 2.7427607 3.3888197 1.9683003 -1.5171177 4.189938 5.4468374 -0.32751045 5.049044 -0.036074728 -2.015322 5.0140376 3.2537305 -1.5791941 1.7013558 -1.3276081 -1.3353624 4.129596 -9.210566 -2.754907 -1.5435438 -6.571369 -3.1051471 1.7257614 -3.1920676 2.6955428 -2.6555963 3.0460105 5.6585464 4.6037817 -1.3984433 -0.46122184 0.6288362 -0.29500797 1.8674574 -0.977387 -1.6279027 0.048924126 -7.029127 -6.160475 1.1801947 -2.6271589 -4.262941 4.26158 0.7154652 -3.7414722 -2.6714706 4.274924 3.4347253 3.2731194 0.81771255 0.4346428 4.0391765 3.719629 -7.0065484 0.36538345 -3.97607 -4.827868 -1.2639663 -7.768593 1.3395956 -7.7153673 -2.0169568 -1.8080075 -0.4279091 3.1663666 2.5951016 0.28852725 -2.0739498 1.649025 8.364898 9.002439 -4.626873 3.4506345 2.8573866 -1.0202878 -3.118933 -8.593787 -6.367456 -4.0306954 6.8617296 3.2147188 -6.937135 -1.768816 -1.3617878 5.9326363 -0.81491476 0.8409652 -0.07680708 10.276815 -3.08764 2.0614593 -5.7022853 2.6498177 -2.6268232 0.720487 5.7787843	Dihydroserpentine(1+) is major species at pH 7.3 It is a carboxylic ester, an iminium betaine, an indole alkaloid and a member of quinolizines.
1549073	1.3318702 2.453595 -0.06844081 -4.4425 1.4359777 -6.5724607 -3.3864436 2.7083962 -3.6673462 4.0015864 4.52304 -6.8426995 -0.01684596 -3.665105 -1.679786 -4.54764 -3.4737492 -0.7406926 -4.6936717 0.28012577 -4.4342184 -2.8284965 -4.4105177 -3.6204112 -0.47924086 3.44413 0.675349 1.5658295 -1.4661162 -4.09474 -0.41356277 -3.1658168 -0.92568874 3.0642912 3.6295156 -0.4748352 -3.164207 2.7260566 1.8667017 4.2694774 -3.6555202 -4.1120033 -1.6001312 -0.06457274 -4.6915526 1.0690062 -1.2599989 0.9083413 -3.7433593 3.3390112 4.2207303 -0.35055584 2.1009133 1.9203762 2.5984218 -0.8770894 1.4293418 -1.3700024 -3.329912 -1.1968323 1.7895199 -2.0588086 2.3454154 1.5872593 -1.9776225 3.4779587 2.0615668 0.82010967 -0.37607753 0.2607847 1.8267349 1.9471605 -4.9821787 -0.77489895 -3.5271244 -0.2908789 -1.2071122 -0.82342917 -0.45740652 5.142287 -3.509576 -2.8893702 -3.6244135 3.7414012 1.621104 -2.5168242 1.8823005 3.2577167 0.8380772 2.8283267 -0.7946915 1.9029453 -1.7685925 0.10533187 -3.1032994 0.42272443 -0.21470098 -1.3299234 -1.0644953 0.7802819 3.0695543 1.4035188 -3.274181 -1.3445251 -0.44650945 -1.5189077 1.9513204 -1.3036017 -0.26719996 2.0309253 -2.3492455 -0.33601603 -2.0476391 2.0159106 4.7888503 -1.5439572 3.4785998 -0.25371182 2.9446914 2.9829183 4.6310244 -1.4806647 -2.9768715 0.22506298 -1.2919399 -4.0738354 4.6578503 5.42316 1.2680761 -0.2551518 5.9629292 -0.79792225 -0.991941 2.7863343 1.3984631 -0.9301511 0.86836594 0.29691026 6.804808 -1.4087315 -0.4863639 -1.880129 2.8928676 3.200824 4.1887207 -3.4633596 0.2467835 4.3253927 -3.5933251 0.6718925 0.7737188 2.365595 -2.875644 -1.5252607 0.7996834 0.4729592 4.9179416 2.7402532 3.1482184 0.294695 -4.09259 0.57920635 0.029778361 -4.251418 2.8527937 -4.2372136 4.294543 1.9672447 -3.3433113 1.2430804 -1.2200416 3.1441112 0.19186828 -0.38458788 1.1852611 -2.585927 4.358323 2.3749094 -3.170687 -8.687671 3.148353 0.6649701 -2.1809714 -1.0520678 2.3025913 -0.1529454 -2.1255455 -0.59071195 4.218494 4.113083 5.6635146 6.9032984 -1.5686264 -0.28959942 -5.6153336 1.7330742 0.79135555 1.84787 2.4550831 -0.08451845 -4.1950693 -1.4814533 0.942067 3.2604535 -0.78399694 -2.1488562 2.499 2.9303968 2.5064273 3.7645826 -1.7004374 0.8704284 -0.27888402 -1.8414692 1.096417 0.73348296 -2.6820476 -0.31182486 2.527204 0.15845092 0.5671373 -0.15066886 -1.9570658 1.6763896 -5.7450457 -0.017813288 -2.5989022 -2.969305 -4.7516346 3.9749568 -2.804066 1.5923828 -4.5144506 -0.93583757 3.442567 1.3999071 4.9179373 -1.4775503 1.8199407 0.8847471 2.768306 2.1487176 -0.9916935 -0.5766565 0.02803719 -2.614481 -0.83859867 1.381258 -1.7958575 2.638896 3.668592 -0.22971043 -1.038991 5.2772717 0.7107004 2.9999454 2.08503 -5.80492 1.5200251 -0.9925697 1.6821711 -2.6001961 1.1189605 -1.2063109 3.695634 1.8077301 1.2723862 2.8885572 4.7473326 -0.12791704 -3.8424013 1.1040003 2.962579 1.3102887 2.4096699 -0.08190866 2.1203623 0.23676378 -0.8410948 -0.984195 0.3111006 -2.786776 -2.1920125 -2.3244932 4.729313 -0.9505829 0.056627847 -0.146243 1.1003988 -1.4656315 6.4716167 0.29767036 1.3155512 -2.1360967 -0.6151892 -4.5896015 0.0869796 0.9483042 3.7926276 2.5095582	L-argininium(1+) is the L-enantiomer of argininium(1+). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-argininium(2+). It is a conjugate acid of a L-arginine. It is an enantiomer of a D-argininium(1+).
1268096	1.5276765 7.1031265 -2.574336 -2.0621622 -1.5642909 -8.296209 -9.237312 -0.71703655 -0.3869506 2.5510771 3.109013 -4.106376 -1.0321226 12.5238695 3.2298133 0.5237588 8.257575 1.2247787 -9.523909 8.345901 -4.9332824 -3.4360926 -4.9516487 -6.274238 -4.136171 -1.8212836 -1.1288862 10.093664 -1.0641453 -2.8884017 0.17520048 -1.6591194 2.3460836 5.5758395 6.408541 1.102027 0.35634807 5.2727675 -1.2233931 -1.7598222 -2.709061 3.9667099 3.6032984 -2.3471727 1.3263925 -6.0618978 3.9905262 -3.0512266 0.97384405 5.4710155 6.147629 -4.7131915 3.7231843 1.117732 0.15816301 -0.5345125 -3.3485672 -2.4342444 -5.4882007 0.7442597 -0.21469882 -1.2051452 -4.4375186 6.831809 -1.713265 -0.19474757 -1.7560935 4.4686046 1.2080464 -0.58975667 -2.364945 4.4356694 -3.1307335 -0.8571207 1.061433 -3.973578 -7.6227994 11.013247 6.105956 8.875644 -2.8042445 -4.554864 0.9371988 5.1861835 0.6053284 -6.031075 2.3353038 -4.384868 10.5451565 -5.3139796 -1.049186 -1.5181785 -0.6201839 2.4020178 -3.0833013 3.9750566 -2.8741775 -0.3552866 -3.3421173 -2.7002301 -0.21737495 -7.952379 -8.321514 -3.0438206 8.419805 2.7263777 0.4817856 -8.967813 -3.3603475 5.0409274 -2.3910468 -3.110881 -1.7512074 -0.2665574 12.025511 -7.793876 2.5264893 1.8385955 5.4959273 4.882013 2.476533 0.19280149 -6.947108 -1.9180247 9.845015 -11.159735 11.141664 3.7953472 -1.7947928 5.1387715 5.2785068 0.31736088 -11.614887 7.543264 10.465562 4.499736 1.2984211 -1.5813663 3.9761248 9.933234 -3.3889825 -1.2489784 -0.52285486 4.0307927 7.62035 -1.5773796 -3.0122705 5.9775314 -6.3874907 3.2289345 4.2042065 -0.07169417 -11.64206 1.3604977 -0.7011184 -1.5099009 6.731512 1.5800432 4.5963264 -7.777163 -8.100938 0.59551984 -5.149125 -3.8403966 -0.32807258 -5.247385 12.096193 5.960697 -6.825662 -2.151839 -1.6645387 1.7627388 5.499257 -0.1037176 1.403443 -2.3606122 1.3033862 5.2562647 -2.1476374 2.6097713 4.4976816 0.8211511 -5.8291397 -1.481164 4.6228247 -5.2328596 -6.159071 2.2741835 0.065525115 2.0950394 7.78108 -0.21201208 1.3886349 -2.6343472 -4.2098927 0.19209728 5.705135 -2.2849655 0.4544583 1.8333715 3.3719995 -5.275436 3.0364215 4.848783 3.6306236 4.2243304 2.618296 -0.6650209 3.388512 5.5955086 0.19153276 3.168931 -0.43853003 -1.8553164 4.3635826 3.1587584 0.10377737 -0.8436972 -3.3078566 -1.6988289 4.5171366 -8.948281 -3.0116932 -2.6199133 -6.202474 -3.352693 1.893034 -3.5945706 1.593978 -2.29289 2.368732 3.391686 4.315199 -0.9777433 -0.30495003 1.5729439 0.4728082 1.7985954 -1.4988678 -1.974168 -0.122464344 -6.7606726 -6.1400743 0.6005238 -2.8772395 -4.0864477 3.340699 1.8246529 -3.1030617 -1.8015115 5.5737047 3.9821777 2.4012985 -0.45835063 -1.3661809 3.872622 4.3921156 -8.1416445 0.8680426 -3.6003447 -5.20973 -1.3684261 -6.9436026 0.9799027 -9.342958 -2.144671 -2.780704 -0.4390702 3.3307714 3.6910603 0.9850878 -3.4266455 0.6337837 8.865779 10.335217 -4.5839067 2.1350648 0.47396067 -3.1055114 -3.4718652 -11.409123 -5.9828124 -4.9772353 6.117747 1.8929565 -6.6721306 -0.96104836 -2.001816 6.8653784 -1.562872 0.5084294 -0.73943895 11.843485 -3.426663 1.2889382 -7.0371323 2.504522 -3.292628 0.35541946 6.8729434	Akuammigine is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Vinca sardoa and Uncaria rhynchophylla. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound.
70678892	2.585173 4.0195274 -2.5733204 -5.378553 -2.9084544 -3.5948684 -5.7320595 3.0721145 -1.6891565 5.7143536 3.8220427 -6.823708 2.2491355 10.376583 3.574601 -1.3236812 7.3342285 -1.0445509 -8.94467 4.4759536 -4.8896995 -8.71687 -3.214813 -8.911721 -2.2358563 1.1713631 1.7995263 11.047119 -1.9429963 -3.5888293 0.26873767 -1.5598829 1.3771491 4.949225 5.516194 3.4999127 -0.2760482 6.1941023 -1.1921703 1.9790995 -3.4658854 -1.0082628 4.533622 -4.6890826 0.5494527 -1.7991773 4.1128273 -3.3008611 0.06797348 6.862267 7.4574056 -1.9427102 4.3845096 4.544096 2.7806978 1.48887 -3.0672936 -1.4377638 -1.5778968 -0.9528695 -0.417182 -6.011625 -2.520246 6.5847144 0.5220451 2.0221643 0.82586485 2.5045624 1.0935304 1.376895 3.2275958 0.91348827 -4.796907 -2.3641956 -1.2904594 -4.8159995 -6.386881 8.259837 8.625924 5.504182 -3.5240674 -3.3383653 0.75081915 3.995558 3.0700378 -3.3737514 1.0337707 -1.941263 11.845134 -4.006152 0.060796037 1.672301 0.55106634 1.1877464 -0.94482166 2.3881927 1.9849325 -0.007410655 -2.8196075 0.6803708 4.648193 -8.205622 -9.348403 -1.678463 1.3835524 1.2279669 -2.247944 -3.2325861 0.539433 2.3848934 -3.2127068 0.9327894 -2.8947592 -0.51193446 4.653465 -5.5212774 1.9583513 0.9273947 5.677267 8.490331 5.6880755 0.9253309 -3.2804418 -3.3709571 5.8211036 -9.880376 7.4155574 5.0904484 -2.7359962 4.695233 7.2458525 1.2657356 -12.475706 3.7276032 11.361967 5.046153 1.3783542 0.29205948 11.532558 7.923196 -6.113779 -1.3291494 -4.3094907 4.8663235 7.4039125 -11.748948 -2.7719316 3.9691248 -8.375255 2.7439926 1.0746748 -2.3181438 -12.435798 3.4958756 -0.116254754 -0.8851634 7.6140823 5.755894 3.8156683 -4.9685597 -7.1922665 1.8110769 -2.9515734 -5.8349705 2.6644473 -3.5658672 6.8651156 5.2266808 -4.620587 -0.24076593 -0.16295776 4.7854886 4.834507 0.4466319 -1.1772654 -1.8034213 6.451504 6.4913993 -2.6955335 -0.3714239 5.2111526 0.784904 -6.811913 -2.382524 5.0398607 -2.6350381 -7.4443493 2.7263162 1.892409 4.176603 4.923449 5.7586656 1.0140874 -0.17693149 -4.6176076 -1.3676013 3.2308958 -1.1566436 1.8788779 1.2260885 -0.5638052 -5.893561 2.6788652 4.6460876 -2.4589326 -1.6561688 2.2791626 -2.3586738 4.036405 5.0001574 -1.993304 4.8931327 0.72066355 -3.0274339 3.2061489 0.48343307 -2.8412647 -0.52321565 3.6219454 -3.1401958 0.75279653 0.038518917 -6.6154575 3.8992598 -9.339333 -1.1324613 1.2888687 -1.0116969 -0.99487215 -1.7659512 2.8958235 4.8646655 2.8871727 -5.3739405 1.0449196 1.3049955 1.7173738 -0.031182986 -0.192888 -2.9880528 -0.6464304 -3.9027958 -3.0778432 -0.29910797 0.25126028 -2.1248221 3.2681875 1.564501 -2.4438474 -0.2074075 2.0199006 4.7307653 1.3553979 2.0782285 -0.88819253 -0.53943187 6.249609 -6.884529 1.3658919 -4.4945097 -2.2836356 -4.0098505 -4.8453364 -1.8224077 -6.999729 0.49700403 1.2809441 -0.7677586 2.5912704 1.8321285 -1.1522028 -1.5056666 0.8558481 9.293931 5.0663013 -3.6441169 0.9107572 2.2722437 1.8371805 -3.5972028 -10.528492 -2.9444134 -3.7503822 2.9697175 4.459329 -6.339791 -0.40110767 -1.3883406 5.544181 3.1205616 3.0412986 -0.014157817 8.348095 -1.0208826 0.14583178 -9.234215 4.70196 -1.1782283 1.9105326 6.5634427	Cannabidiolate is a dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabidiolic acid.
54693243	-1.9758819 1.7097914 -3.8881373 -1.0046744 -3.1399906 -3.4344656 -0.64026594 0.35159296 0.28797102 0.76547325 0.06666282 -5.5780106 0.24066822 2.8716586 -0.5856923 -1.4968785 0.9161295 -0.7894506 -6.451039 0.40749845 -2.0406055 -3.57026 -1.6290134 -2.6428964 -1.2959027 -0.96720123 0.9254403 4.430677 -2.0723445 -2.7720087 0.16371396 -2.1970415 -0.22192314 3.049191 3.190808 2.4417338 -2.178911 0.3128136 -1.5620329 1.3084775 1.3440946 0.44585016 -1.793045 -3.278816 -3.1169858 -1.9464788 1.2198473 1.2003672 1.1941181 3.5736346 3.0737894 -0.6791873 1.6948421 3.892407 0.19832264 -0.06625974 -0.1575293 -1.6462609 -0.8864386 -1.9018786 -0.79822326 -1.7454422 0.5810604 3.3638105 -3.294656 0.73309827 4.9068494 3.9401076 -0.6720899 0.8750307 1.4882536 2.1710362 -4.5720615 -2.2051756 -0.16355747 -3.3129735 -3.9869933 3.4836457 4.139098 4.9317966 -0.69331646 -1.5265871 -1.0160388 4.090175 1.5371039 -1.3729191 1.0812513 -0.62135077 4.913682 -3.0937057 -1.5695822 -0.39322126 0.28104484 0.63006556 -1.9317204 3.399758 1.0774056 1.0796885 -1.5151097 -0.06194006 0.28421795 -3.1097775 -4.755121 -0.43166655 2.9165792 -0.006345831 -0.30626026 -0.73248804 -1.1605126 1.9995072 -1.8885506 -2.5820656 -4.294587 -1.0249535 2.577206 -0.6499933 1.5565164 0.8581985 1.5352212 4.8226037 1.3019502 0.15344565 -2.7334974 -0.2807802 1.8710793 -4.69922 5.978201 2.812325 -0.3823473 3.2274218 5.7031345 -2.0758932 -4.7807407 1.865287 5.7242904 0.22480847 1.3801179 1.608854 5.637122 4.64742 -2.3380246 -2.5956824 -2.9790256 3.1834326 4.489609 -3.8644538 -1.5380058 2.1061597 -3.1340525 -1.5245438 0.151324 -1.1547611 -9.30781 2.3785825 1.0284842 -2.8201804 4.3748856 1.669998 1.7210962 -3.280533 -2.8435223 1.8988645 -3.1528506 -2.654862 1.9594885 -2.4032712 4.8801613 3.5254393 -2.9666412 -2.817193 -1.5711164 4.5568147 2.4678416 -0.42805773 -1.6634731 -2.7712069 2.8503704 5.61894 -2.7438078 -1.2931545 0.731413 -0.43536225 -3.2425756 -1.5698833 2.2029688 -2.0215616 -2.4639459 3.8138049 2.3614125 1.5447403 2.5821192 3.6260846 1.66158 -0.93406165 -1.1979579 -0.07565132 3.218334 0.72302526 0.5508059 0.64003503 -0.9060324 -3.4940033 1.2994128 4.4724636 -0.6374987 0.4325453 1.9371872 -2.4427495 1.7427018 0.6599235 1.4910815 0.99992394 0.63099474 -1.2125536 2.2960868 1.1338133 0.41664052 0.41765153 -0.587204 -0.04436466 0.30366284 -2.7104735 -2.422609 1.0549752 -5.0647655 -0.87208325 0.9125413 -0.8302575 -1.7611905 -0.34107605 1.7596226 2.530559 -0.47031638 -1.5469748 1.3658193 -0.71504676 1.2687812 -0.76955503 0.2001423 -1.943813 -0.8385928 -0.53851926 -0.4183702 0.106619835 0.77942365 -1.8975024 0.8134713 0.092821226 -0.82387054 -0.43184435 4.165154 1.1802253 -1.698612 2.1418219 -1.4569097 0.39920017 1.8734246 -1.8388097 0.4192945 -0.2886148 0.37917346 -4.1209517 -3.6589622 0.36621022 -2.3860314 2.2484598 1.2767627 1.7266217 1.7272333 0.4998694 1.1028894 -3.2998695 -1.0567956 4.2254667 1.9989685 -1.1906611 2.0215704 2.793268 0.38030538 -2.7037268 -6.9462867 -0.34326625 -1.8029407 2.1610587 4.1428285 -2.7261233 -1.3281087 1.4225686 4.719093 0.9461614 1.8633912 -0.7934186 4.8169637 -2.4212346 -0.85352916 -4.51914 1.6958072 -1.0104033 0.3251527 2.2537363	Isotenuazonic acid is a pyrroline cyclic ketone that is an isomer of tenuazonic acid, a mycotoxin produced by various plant pathogenic fungi. It is a pyrroline and a cyclic ketone.
71694409	-1.6872491 2.0802937 -2.952177 -4.899886 -2.3851402 -5.047766 -4.459487 4.2102413 -2.3983827 4.2519507 6.356779 -6.300893 3.7938707 8.230259 5.212024 -3.8685281 4.6849384 0.20181617 -12.003331 -1.3824303 -2.071363 -5.1510086 -1.098311 -7.5224175 -0.12567052 -2.4342406 0.7606355 11.960492 -3.7864985 -3.8288324 -1.642872 -1.3259938 3.7450643 1.8090769 3.5945435 4.825583 1.3820508 2.6393516 0.73191696 -1.2289073 2.642335 -0.51418614 0.63576835 -7.411539 -2.8090496 -0.2287904 5.430598 -1.8352959 0.61625683 5.7942514 6.333694 -1.0790879 5.7376523 6.724678 0.9939215 -0.50543433 -5.6788135 -5.3191605 -2.9215758 -2.964116 0.84036696 -3.0955086 -0.50685704 4.933272 -3.0046325 2.003271 2.2854402 -0.31421244 3.212083 2.345387 3.8011642 0.27412385 -4.6142993 1.7758108 -2.6014683 -1.582661 -5.778887 6.6696157 6.3445334 1.369673 -1.9547288 -2.78093 -0.07407643 0.6844754 0.8674609 -0.798328 0.6121072 -2.4025576 6.913511 -2.2908618 -1.5885172 -2.9373658 3.948167 0.26673356 0.87530714 1.000749 2.8163218 0.41798964 -1.8732797 -1.2933645 -0.39518145 -4.344818 -7.0458374 -3.5017471 1.0003985 3.3732271 0.016833827 -2.571633 4.211353 0.096542545 -4.1205964 -0.4421922 -6.741498 -1.5328251 2.793994 -4.8979473 -0.58293414 0.6476816 3.995894 9.263911 5.080778 0.9237807 1.3349392 -0.51415896 4.997036 -9.791524 5.3201528 7.102803 -2.3515086 4.95497 4.686748 0.5113506 -8.858936 3.1551604 9.4345875 2.2417102 -2.391498 -0.6274548 9.057845 8.534343 -4.7964835 -1.6102962 -1.7823849 6.974354 8.479251 -12.844301 -1.1384681 1.3454669 -10.019099 0.4517187 2.269881 -2.6145992 -14.428579 4.658381 -0.052410647 -0.47746268 4.9260135 5.2335157 5.790401 -7.2701616 -6.466426 2.0420332 -1.64973 -7.1075683 5.711704 -1.932828 6.0465035 7.1179066 -4.8189335 -1.8929559 1.8468953 5.749555 3.384552 1.2721558 -1.3791835 -2.7299066 7.795065 3.5281034 -5.186722 -0.6890076 4.308614 -1.391305 -8.203379 -2.0205052 5.21602 1.0149758 -6.2952924 2.2360086 0.048927076 1.1605178 4.1973143 4.0285525 1.9426856 -1.358963 -2.6378703 0.042702183 5.493568 -0.8039568 -0.69698435 1.0588126 0.27452642 -5.7722287 2.8520875 4.1384244 -1.5325509 -0.4540025 1.5196733 -4.013726 5.0471997 1.0299606 -4.34008 5.4388585 1.22322 -3.6518033 4.0511312 0.52002853 1.0905606 2.184999 1.6012635 -2.7220902 1.0543271 -1.3317714 -7.0829186 0.33614653 -9.047705 2.516144 3.1503716 -0.46818334 1.4793512 -2.1168725 3.42095 6.252947 0.5491311 -3.7714937 -0.99338174 -0.112469696 -0.34611872 -1.4486982 -1.8464785 -5.3210125 0.39449278 -1.8017215 -3.416811 -2.0029018 -0.5974839 1.1003429 2.5653307 0.57219714 -4.509693 4.8317037 2.3179345 3.6734815 2.7412128 0.42224318 -2.671278 -2.310045 4.0733056 -5.6346674 -0.78399265 -5.3282046 -0.94152004 -6.781084 -5.0565014 3.8534172 -5.021203 3.6476135 0.28677854 2.6586587 2.5735676 2.8333747 0.73578364 -3.3223536 1.705968 8.119091 5.9890304 0.72842 2.2757976 5.055755 3.2731228 -0.3370812 -11.080178 0.6040807 -6.2437034 3.8172064 4.967382 -3.4085016 1.5585033 -0.70883393 9.176296 4.2286806 4.445772 2.3760228 6.975207 -0.31907696 0.585071 -4.790471 2.0835845 0.8246659 2.12153 2.4442134	8-geranylumbelliferone is a member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has a role as a plant metabolite. It is a hydroxycoumarin and a monoterpenoid. It derives from an umbelliferone.
548552	-2.8746078 5.576428 -3.8313673 -1.5393379 1.4650681 -7.267167 -6.5613627 3.6772473 -1.291337 1.2206805 4.983252 -6.295997 -0.44069448 8.4835205 5.081522 -3.4916148 2.2430449 2.035361 -10.141941 3.1291497 -5.864915 -1.8357046 0.24598554 -5.004323 0.36750212 -1.7835134 -1.9218601 4.848614 -3.8484213 -4.1523566 -2.9334257 1.4516845 2.9156828 4.042559 0.56496936 5.4656234 0.5209644 2.219263 1.0792719 -1.9581549 -0.31769353 0.60157365 1.0434777 -3.91249 -2.536506 -2.0917423 8.650129 -3.7843847 -0.9727541 3.9265249 5.8533816 0.641876 3.849231 5.4021587 -3.041563 1.3334968 -5.359578 -4.4706163 -5.2300763 -1.3299917 -0.60249025 1.405629 -1.3012584 0.11970419 -5.064232 2.0356934 -0.46510297 3.6092362 -2.4249136 5.1748095 2.2201428 1.3856937 -0.72696584 -1.3900251 -1.5624465 -2.6799119 -6.441825 8.149801 10.202056 10.38911 2.9362516 -3.9828985 1.6795012 3.0721672 -2.487667 -0.3120774 -0.35617492 -2.1746411 7.3227267 -3.593109 -1.3169553 -6.264197 -2.5093017 0.7638309 0.85208064 1.8263117 2.2990794 -1.7966764 -5.1183114 2.1614695 -5.700379 -3.4222121 -7.408681 -0.72149974 6.4396324 -0.0443324 -0.32418877 -3.6893504 1.5399282 1.7015687 -6.1863885 -3.5288715 -2.177198 -3.9826603 6.7430596 -2.561092 3.7532213 1.1974554 1.6312518 8.230263 3.6098926 -1.2569925 -8.181865 -4.0883503 9.435059 -3.9389768 7.9713306 2.1034014 0.025088824 2.887467 4.8023057 -0.48627815 -6.5563955 2.3885653 8.385111 3.3549037 -0.04051909 -6.7621937 1.402601 8.577095 -3.8399432 -2.234076 -0.8266436 4.194996 9.480493 -2.8430436 -4.42491 2.3656542 -6.2926354 0.40116858 10.574023 -5.809172 -11.17477 0.5676639 -2.0986128 -1.4982772 4.9901605 -0.16858757 -1.0610261 -7.227821 1.4119611 0.810918 -7.214818 0.4919837 5.5045624 -4.1977444 9.210326 2.5968962 -3.0079963 -4.4553485 -0.22568154 -1.683136 7.001954 -3.0761034 2.744186 -1.9159217 4.755237 0.8248701 -2.3625922 2.5131197 5.5253415 0.62988895 -4.5642133 -2.7778714 4.278939 -0.44234848 -6.659988 4.7879705 -0.70651233 -1.4512678 7.5803223 0.2895302 1.2341168 -1.1751683 -6.4014025 -4.5513062 3.7355332 -2.382305 -1.8555921 -1.7041591 1.6354858 -12.012132 3.754277 3.9996974 1.7410553 4.8688846 -0.41275144 -3.4088168 7.1885943 3.3769555 -1.8999276 10.169851 2.0668395 4.950151 6.290572 1.9429207 0.3377935 2.9215758 -2.8494673 -2.9014194 0.34508198 -10.6206255 -5.4596653 -2.6019955 -5.4165506 -2.4545853 7.749693 -3.5885077 5.106244 -5.0002294 1.2166755 9.855124 3.1095974 -1.7485905 -2.1228862 -0.29679638 -0.60966444 0.77897424 1.6689209 -1.2315526 0.14730391 -8.572934 -5.897851 1.1423625 -1.4325367 -3.9193656 7.0471077 -1.4241 -3.6795702 0.65128833 2.799809 5.621514 5.4061937 -2.033822 -4.502741 -0.5867406 3.6287408 -5.048511 1.788499 -7.058812 -0.24276742 -4.4064393 -5.762279 4.856626 -6.5269113 -2.4641542 -0.50021255 1.994709 0.4007329 5.0437894 3.1990461 -1.6114968 0.52280664 11.247327 11.082266 -3.7100272 4.106494 2.9702897 1.4433837 -3.200309 -8.86181 -8.875917 -4.752542 8.559934 6.370339 -6.3589373 4.237692 -1.2326376 7.6688385 -0.22544184 2.3674438 -0.20315635 7.4794803 -3.2618628 1.2153819 -3.3468726 2.326302 1.4242679 2.4933243 4.7091227	6-oxo-1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has a role as a metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, an arenesulfonic acid and a cyclic ketone.
6944	1.441685 5.0991178 -0.75198734 -2.2557244 0.44524258 -3.8974705 -4.1414247 2.5622523 -1.1776078 1.8940022 4.8722157 -3.305772 0.7428936 3.376134 1.4102585 -1.526767 -0.059063006 -0.25478604 -4.0584025 2.2750385 -2.8140893 -2.2184749 -0.26304272 -2.2833805 -1.3203803 -0.6022905 -0.6508452 2.7194774 -0.8093867 -2.884006 -1.6603539 -1.0989763 1.2021238 1.3109386 -0.15304962 3.6545072 0.84447336 2.5956156 -0.16790497 1.2282902 -1.546538 0.07760315 1.6207137 -1.5421615 -1.1548386 0.5483628 4.4154463 -2.0141172 -1.5032171 0.35185546 4.2332892 -0.9581141 1.1237029 2.366894 -0.5101346 -1.5570396 0.128708 -2.5804312 -3.6158378 0.87010574 0.9250208 0.60568744 0.08411755 -0.85707784 -0.1783651 2.1104145 0.30683458 1.8805909 -0.5456541 0.5222731 0.26521164 -0.47086278 0.0016182065 0.4474458 -0.84600943 -2.024149 -0.97848225 1.8792816 4.9157124 1.2477956 0.77070963 -3.1812449 0.05524315 -0.0030409098 -0.55279815 -2.1206813 0.327574 -0.5309898 2.052351 0.40498015 -0.6939379 -1.5455273 -0.105748914 0.92916286 -0.672379 1.602885 1.3744601 -0.831712 -2.7301164 0.2550825 -2.1335442 -1.1206126 -1.8019407 -0.8411842 -0.44305342 -0.035287812 0.5064752 -3.8146174 2.96926 -0.2826224 -3.3302386 -1.4173119 -1.2229258 -0.89186525 2.1128085 -1.7373426 -0.3182007 0.02729208 0.0131208 2.3898218 1.7736458 -0.0002471283 -2.9501193 -3.8458116 4.1841936 -2.8200529 2.1218956 2.072621 0.04455305 0.64800864 0.455135 -1.7352682 -3.6401322 1.1523248 0.88190854 2.1366012 0.5703237 -4.2064896 1.8676605 2.2962387 1.0511795 -0.47543263 -1.5222597 2.2791586 5.766522 -2.2845979 -0.056663997 3.6394475 -1.7684616 0.29817897 3.5020323 -2.6962962 -5.05519 -0.82591456 0.19760157 0.20645684 1.5188257 0.22155505 -0.7411554 -1.9424736 -1.2597835 -0.16088901 -3.481011 -0.31841537 1.8645638 -1.3031992 4.1283193 3.129817 -3.178309 -2.9112065 1.2111797 0.3366868 3.4496531 -2.108196 2.992526 -1.9203987 5.1244073 1.8719671 -2.7367053 0.62557125 3.1408377 0.38038048 -2.9994426 -0.8581349 0.3570967 1.4770594 -4.295794 2.2256687 -0.8504989 -0.12904136 3.142887 0.9588492 -1.3452365 -2.3238015 -5.1923456 -1.3576984 0.94602966 -1.0402533 -1.039117 -0.47172672 -1.7853534 -4.447033 1.7629285 1.9314699 0.35862818 -0.17556486 1.0184295 -1.6916387 3.3317332 3.070156 -1.7643225 3.9314268 -0.15504934 2.5826843 1.4567753 -1.2975982 -0.99938565 1.1992717 -0.7178751 -1.7234046 1.0655707 -3.0771668 -3.1661806 -2.0888064 -2.3413663 -0.91031337 6.6265736 -2.8320017 1.1726013 -3.4148848 1.2366306 5.7424135 1.3127352 -0.25095618 -0.3403201 -0.05703356 -3.1489909 1.1227212 1.5745252 0.27639738 1.2929688 -3.216664 -2.2894983 0.6686627 -0.08591123 -1.5845011 3.1983678 0.49750715 -3.3824868 2.4272523 -0.6576416 4.5974436 3.7625036 -2.228793 -3.4442508 -1.4887446 2.4820185 -2.5622225 0.6398597 -4.6144524 0.6637895 -0.89508384 -1.3422796 2.0621974 -3.325525 -1.0060422 -1.0057594 0.9975469 0.64942694 2.832158 1.6652206 0.25866663 2.7316408 4.375889 5.4734898 -3.201162 3.7500875 1.8567879 1.1497295 -0.72738487 -4.16032 -3.3933876 -3.1197803 2.9232857 2.0976987 -1.4179481 1.9180646 -0.14066063 1.5814624 -0.25933793 2.9410703 1.7980652 2.3899171 -2.977147 2.5896244 -1.2630279 -0.11417815 0.27790895 0.54853356 1.5917171	2-nitrotoluene is a mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has a role as an environmental contaminant and a carcinogenic agent.
35027640	2.4442344 8.019883 3.6669347 -8.054934 -0.3392703 -4.8079205 -5.37949 2.9017074 -9.482175 8.753892 11.66018 -6.622264 3.6724539 -0.42984736 1.7662771 -4.8080893 4.609213 5.8500915 -11.802476 2.9461966 -2.6328197 -3.4510286 -1.2580696 -12.362362 -4.899875 7.5927687 3.7449934 11.790357 -5.7983785 -7.4144807 0.026372412 -6.521796 -3.5093617 5.341213 13.683669 8.059765 -1.471606 12.65084 -1.3261356 7.0029345 0.5456803 -11.123456 -1.6127656 -1.2313275 -9.915333 3.8488898 -0.29746535 3.1901984 -3.2444403 6.6102486 7.8539834 5.945763 8.245067 5.6706614 3.155156 -7.0807223 -0.25206316 1.6037045 1.252759 -5.497902 -0.26705927 -8.982853 0.77825594 11.784576 3.49836 0.33438313 2.0725818 -0.77117896 3.8983195 -9.325838 3.6625755 -1.5324731 -4.6207066 3.1605952 -1.9415447 2.3230925 -2.7601235 9.290272 4.223203 1.8384782 -5.7035384 -1.0200558 1.3627977 9.969619 3.1841373 -0.09107354 -0.8910187 0.8917646 12.469123 -8.774245 1.7590499 4.0640454 8.914622 -1.8119422 -1.6832132 -2.235531 -0.310324 0.7992833 1.7354779 5.6093564 4.514806 3.4903245 -6.6463466 -1.0578583 -7.7994685 5.8463535 -0.013706043 2.2208345 5.889767 8.759593 -6.9378004 2.045413 -11.446902 -5.008464 0.471664 0.5497201 -7.7197423 7.706956 4.9615355 11.640579 14.914273 1.5112748 0.7669788 1.063179 8.57881 -19.166344 10.044347 13.562053 -5.2853036 11.87859 11.428148 -8.568789 -4.9069743 3.9221559 9.183206 -4.2851224 3.2923913 -0.30102623 14.932491 4.643573 -4.758622 0.8184682 4.1339903 6.1545634 10.267224 -16.841848 -5.2694435 12.110508 -10.1751 0.33992845 1.6149076 -2.3700206 -8.9316025 3.3289466 -4.0202947 2.852773 3.2717297 9.8026085 16.969376 -3.8413606 -12.999518 4.5453315 -3.352552 -6.390798 10.941213 0.8551121 4.1409554 11.035646 -5.0675874 6.8261967 0.89569104 7.218763 -0.13324085 2.750249 -0.7870788 1.3409652 13.408051 4.7370663 -10.261184 -8.102231 0.6679786 1.5971364 -5.330314 1.2501245 7.9735484 3.4358563 -2.20124 -1.4018209 4.2788486 7.0365953 3.01764 12.649125 -0.24167904 -0.27064025 1.5772934 6.557646 6.0262775 5.455778 6.286982 2.6861982 -2.1940289 0.32341248 4.270349 2.847721 3.1987646 -6.8549094 0.5748915 -3.665332 2.3460493 -1.3064367 -3.7356546 2.9836555 6.968401 -11.06296 3.4563022 -3.7924693 -1.9382497 -5.7317967 7.349776 -5.0422883 -3.812255 11.130513 -6.968936 5.322874 -17.486044 4.6140146 -8.0517025 0.35431087 -4.425015 5.144754 3.6321924 1.3669837 -3.2511218 -5.676531 1.987134 0.36856076 11.285812 -1.9387218 -7.56571 -4.4007435 -1.5400606 -2.0749831 1.9049402 -3.0474195 1.7924602 5.2689376 -1.1012335 -0.9667499 -4.7033434 13.360332 11.1215725 1.0996099 -0.22118005 2.3123913 3.9135025 -6.8110614 11.004761 -5.4917817 -9.59944 -6.4898763 3.695871 -7.4763036 -4.005238 -3.7343032 3.945279 1.3994073 8.34608 -3.1729436 10.391939 -3.7165785 -6.2590837 -1.2995867 0.8899202 2.8939478 0.7990901 13.90215 -1.7401981 -0.37254095 7.8542314 -5.0731516 -7.8494573 5.602738 -3.8154144 0.17023487 10.023982 6.340778 1.116932 -3.8288534 8.651771 8.156154 6.187652 1.1794329 5.7429333 0.08040717 5.030023 -3.7661371 4.470902 1.6261791 2.923882 3.1602619	N-(20-hydroxyarachidonoyl)ethanolamine is an N-(polyunsaturated fatty acyl)ethanolamine that is anandamide in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine and an endocannabinoid. It derives from an anandamide and a 20-HETE.
2733779	-1.0979701 5.7514496 0.949195 -1.9739505 -0.14064366 -11.865449 -3.282109 3.0223482 5.421484 2.425211 4.162522 -7.974969 -4.430471 11.276835 5.1944776 -2.8789785 5.57484 -3.915554 -17.3349 7.2359185 -4.8920436 -8.973707 -4.4274206 -5.286029 -2.9961352 0.9521186 -0.2904606 6.7190323 -1.0122294 -5.0164146 0.50514334 -0.55509114 4.4327884 5.975921 7.3753176 2.9998703 -1.4824541 6.3138638 1.3156216 -0.77771086 -5.0632954 2.954936 -0.39725214 -4.5126934 0.16145928 -0.5005833 4.503518 0.8831592 1.2000835 11.629875 6.1708455 -1.8116163 5.4326262 2.716757 4.944287 0.17791098 -4.2717986 -0.5834619 -3.2098074 -0.6009363 -0.24807167 -3.3149085 -1.5045123 1.5994216 -3.3453915 0.1994828 1.4186261 3.4689121 -0.9014698 -2.0875514 1.7882981 1.6616846 -3.5238717 2.135484 -1.1662507 -4.514311 -9.991672 10.379129 3.8640351 4.896663 -1.6104373 -5.9616876 -0.44922596 0.9985111 1.75963 -0.7159749 3.951196 0.40562624 7.372788 -4.5846376 -1.5562031 -4.0346327 -0.9068362 0.78528154 1.0968199 -1.957083 4.1187286 2.7035089 -2.7975786 -0.8645717 1.0442029 -4.716224 -9.049887 -0.5694504 6.5342994 2.9926353 0.62925327 -2.587779 2.883914 1.5867755 -5.5236754 1.706696 0.5874862 -2.0226026 10.434833 -6.2742605 -0.7314762 1.4307375 5.7290187 7.1624436 6.867849 1.3753735 -8.218975 -3.9312367 6.5139117 -12.553087 9.0176735 6.0099173 -6.9475017 4.6011624 2.024478 2.709334 -8.606096 6.370891 14.497429 5.199251 2.0072324 -3.4891114 7.0224037 10.751059 -5.31671 -1.3324776 0.39875036 4.774349 15.79912 -6.226045 -3.9640892 7.2075305 -8.681533 0.89898366 9.12834 -0.6432169 -12.209545 2.3483057 -2.1868966 3.1978028 9.803765 4.475713 7.717194 -6.9910254 -7.425651 0.5569698 -5.514447 -3.1250105 7.8232746 -2.6298544 16.61436 6.033761 -5.579924 -1.7970023 3.2093148 5.343807 7.3951783 -2.974334 0.040439367 -0.8506864 8.052979 5.206517 -2.8418374 1.6621205 -1.4255714 0.580712 -8.536224 -1.3368548 2.0699034 -1.8385428 -2.4271414 -1.3799111 0.20545876 -0.5484935 6.7929773 0.7895094 0.30469388 2.6895485 -3.5023096 1.5864846 1.8603266 -0.32370135 -1.1302717 -0.43984318 0.86814564 -4.910452 2.798166 6.8902893 1.4023914 0.2718651 -2.7412243 -1.6671225 3.1278572 4.6634345 -0.75353944 2.8441792 -2.8607743 -0.40615863 0.18819407 4.2668343 -1.64002 3.6475239 0.85279965 -5.41736 -0.06441376 -6.3072295 -4.669809 0.972942 -4.984814 -4.7469606 1.5868464 -0.9479841 3.5440462 -2.3952734 2.8883176 7.6240654 3.4866886 -1.0208669 -4.6255817 -1.0093179 4.0052776 1.0911185 -5.258363 -3.410223 -0.39226213 -5.6562934 -3.9501162 -0.51715183 3.5419693 -0.27537364 3.203455 -2.188136 -4.4045835 0.058073834 1.9786344 5.0892887 0.43838146 1.4087838 0.5566604 3.8193998 1.8374771 -7.827712 -2.2761488 -4.0599375 -3.1994095 -4.1734867 -1.5926155 4.1538434 -4.5820646 -1.7218064 1.2116704 0.8519628 2.9040122 2.6585672 2.7758188 -1.5110182 0.033404738 5.686151 12.810777 4.1951947 2.2957766 0.6532981 3.5606306 1.4446627 -4.6470203 -6.1905565 -2.5778897 4.275992 6.4242706 -5.567739 -0.9762095 -1.9926878 9.704363 3.0150607 1.4152447 -1.1579928 12.091741 -2.8576705 3.199648 -8.307567 -0.061063863 -1.7458854 2.9651954 4.0695534	4-methylumbelliferyl beta-D-glucoside is a beta-D-glucoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucoside. It derives from a 4-methylumbelliferone.
21924291	2.2276785 5.661419 0.50829685 -5.3172927 -0.46077475 -5.6507363 -5.0380764 3.997415 -3.0062828 2.3843653 4.936554 -5.2019224 1.038408 0.62405074 -0.09197985 -3.4224098 0.65453315 1.0158626 -6.4498386 1.9664663 -4.793731 -2.6484442 -0.01478824 -7.4065742 -0.5566958 -0.7023049 0.40483698 5.3401685 -3.2799363 -6.089148 -1.0133837 -4.922166 -1.3293741 3.9781444 2.9642959 4.2004466 0.43379068 5.3587174 -0.1772312 4.3094254 -3.517886 0.13930567 1.4139571 -3.9214401 -4.4667478 -0.9863229 1.6272484 0.64111257 -1.8132653 3.967649 7.478014 1.2333244 2.5088744 4.8734474 1.046403 -3.2260416 0.45842546 -3.8401299 -3.2579525 -0.20549515 -0.7830075 -4.027543 0.3572433 5.4526963 0.37008077 3.5287898 1.5735354 -0.6623697 1.4878044 2.0642061 -0.7367873 1.5540234 -4.535443 0.6326798 -2.9812317 -0.2138423 -4.421096 4.4022875 2.9422088 4.9430957 -2.0765803 -2.4665408 0.55208457 3.5922318 0.10023551 -2.2613533 0.70250875 1.4595484 7.529922 -1.5122346 0.2792302 -0.63849384 -0.0875393 1.5059866 -0.09693054 1.6955395 2.0954123 -0.30791357 -2.0698369 0.6162728 0.019852072 -0.28865725 -3.8311121 -2.1904118 -1.5252479 0.83567786 -0.26127592 -3.6162658 -0.2235992 3.5904822 -1.6889243 -2.8304064 -5.8019753 -0.9676835 3.6399162 -0.14874193 1.6646292 3.0697732 3.367844 4.6327415 4.653263 -1.0997915 -4.5433717 -1.6866815 4.4646444 -6.6772985 5.886793 6.5931506 2.0789325 1.6544065 7.6849346 -0.80429924 -6.4766083 5.0925264 4.764602 1.9951153 -0.5442972 -1.4907646 5.884729 2.9716263 -2.2026508 -0.9561616 -2.6872728 2.5837522 8.190595 -8.41671 -0.9602729 3.8754542 -3.1242502 2.100618 3.225849 -1.5896726 -7.9048414 1.4185371 -0.40840423 -0.30170637 4.2845855 2.4082792 5.13866 -3.86932 -5.8222685 -0.1660012 -3.6830935 -3.558399 4.15291 -3.6571772 8.510552 4.5985813 -6.716862 1.0377796 1.9098942 3.7549393 2.7576365 1.4869769 0.31511623 -1.7139117 6.8901544 4.561021 -5.2426357 -6.3776903 5.257456 0.5273904 -4.8922944 0.8684979 3.481176 0.67790514 -4.660241 2.8498433 0.6634496 3.5936165 3.7745938 4.2954173 -1.1268657 -1.1293842 -3.1293066 -2.2427704 3.0725784 2.8104262 -0.15825254 -0.3329258 -3.5792544 -4.6320615 0.8558017 5.458358 -0.04465494 -0.7451391 2.5919778 -0.37084234 4.1634026 4.2317104 -2.8846598 1.4162091 2.3995569 -1.442035 3.3926742 1.0976607 -4.45855 -1.5684831 3.3535688 -1.985811 -0.059370145 -0.7671947 -6.235435 1.3656716 -10.618653 0.9950005 0.9526016 0.4526339 -2.0360978 0.030384585 1.9617165 5.5482078 -1.7654034 -3.336106 1.1091428 1.1937457 3.747218 -1.2681282 -1.0353544 -0.11251369 0.020123202 -1.3794577 0.63476336 -0.022700846 1.0079739 -2.2464044 3.082431 0.7863173 -4.028276 2.5417824 4.0919485 2.7591383 1.1152804 -1.6100395 -2.084604 -1.1499381 3.4018455 -3.5141802 0.26665404 -4.0627775 1.461756 -2.0858548 -3.192612 -1.6477177 -0.20550904 -0.4768905 -1.3747053 -0.15463123 4.0862246 0.61423 1.9204084 -2.6200488 2.9561777 5.715068 6.066462 -0.3268397 1.3633109 0.36251882 1.6828086 -0.9653218 -4.53509 -3.2639866 -2.6074042 3.2146728 5.1565714 0.584995 3.753632 -2.6997492 2.9324322 0.41611415 6.8096166 2.5786762 5.903006 -3.4100766 2.0986443 -5.9385066 1.1330607 -0.20751852 0.7613515 5.495371	Mono(2-ethylhexyl) phthalate(1-) is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a mono(2-ethylhexyl) phthalate.
7921	1.0855002 1.4599946 -1.3902636 -0.23296401 -1.1889037 -1.2681547 -1.2228612 0.17195328 0.78109413 0.98907065 0.94610155 -0.5620351 -0.722716 3.2979584 0.04661706 -0.1373406 2.831215 0.3191036 -2.757118 1.7772976 -1.7422719 -2.5378036 -2.1918736 0.39264554 -1.7009567 0.32779622 -0.5151964 3.228602 0.20193824 -1.3111184 1.1398417 -0.34215033 0.38714564 1.7898663 3.2963874 -0.11712643 0.51163924 0.695142 -1.2392099 -0.4342599 -1.5732518 1.3588858 2.196457 -0.7501376 0.026373083 -2.0944912 1.1071627 -0.6731865 0.123196885 1.6869888 1.5564008 -0.35175228 1.5683134 -0.1252 0.49231386 1.6604986 -0.65516716 0.5653702 -0.65166235 0.8203957 0.7002262 -0.8659664 -0.49803478 1.9843096 -0.5703244 0.20284668 1.2275718 1.8525527 1.1296146 -0.36756235 -0.87029403 -0.4237073 -0.64290273 -0.35975614 1.6167349 -1.5691373 -1.0266674 3.5186281 1.4570762 1.7199708 -1.7516199 -0.46222487 1.3362948 1.6993477 1.3158432 -1.8444213 0.81558007 -1.7934926 3.5981495 -2.436914 0.21935609 0.119719416 -1.2893878 0.3522049 -1.2041233 1.2608563 -0.65647256 0.7265737 0.8026603 -0.5295002 0.20770273 -3.0412722 -2.0036032 0.2599714 1.808606 1.0197468 -1.1527197 -1.7757983 -1.3532618 1.2806741 -1.7582784 0.11646427 0.3236508 -0.44499138 2.4797432 -1.6906465 0.010877121 -0.40368286 2.0726202 1.868557 0.4916361 0.8822187 -1.280807 -0.92228246 2.2636955 -3.3098514 3.4271362 0.78553903 -1.2617226 2.8534665 1.372751 0.72309375 -3.2465308 1.7676938 4.100243 0.80223364 1.7347356 1.409612 1.5216553 2.8975978 -0.4320141 -0.6880424 -0.59803736 1.599649 0.4006531 -0.21546581 -1.0900362 2.5298939 -2.0663464 -0.5215154 -0.027635662 -0.20902887 -3.0317411 1.1130791 -0.3347035 -1.645942 2.5600219 0.46736717 1.1222608 -2.2516766 -1.8910197 0.5580219 -2.1909842 -1.2013416 -0.57116723 -0.68480504 3.1772072 1.6357894 -1.2938911 -1.2130717 0.054803003 1.7218585 0.74761957 0.34947482 -1.6692791 -0.8511199 -0.69923484 1.6375673 0.12896317 1.4641776 -0.59600115 0.43795258 -2.0982451 -0.02113074 0.554262 -0.9455972 0.1543833 0.7318421 0.6699629 0.13334732 0.81976783 1.1934923 1.1006498 0.13605814 0.005344942 -0.09225217 1.0194862 -0.71949327 -0.010232413 1.1113961 0.4730965 -1.3283226 0.91055137 2.9766438 0.41840124 1.3606862 -0.058072 -0.7677845 -0.09320696 0.8437612 0.78288364 -0.52607465 0.4201106 -1.3429799 0.05957599 1.107802 0.96170884 -1.0982007 -1.4713466 0.09968966 1.1988416 -2.0670574 -0.8287341 0.46390417 -0.37968567 -1.6989973 -0.7698271 -0.48030776 -0.23182626 -0.053523228 0.07305252 -1.0896721 2.409294 0.025291763 -0.24116239 -0.22911276 1.1065184 0.588739 -0.25679058 -1.6431167 -1.3019402 -2.53111 -2.4662857 0.22043338 0.014906898 -0.36865872 1.0740104 0.684901 -0.8155594 -2.12716 2.0169694 1.4716432 0.13120183 1.6883692 -0.28775233 1.2703427 2.181614 -1.6470939 -0.28116554 -0.3144402 -1.9757171 0.56035346 -1.66792 -0.37760857 -2.522444 -0.7594375 -0.0015137168 -0.7582635 1.9523668 1.545179 0.17578402 -1.2907708 -0.20154637 0.79475063 1.2526746 -0.80298984 -0.12300809 -0.5564731 -0.9304873 -0.9197161 -3.6412337 -1.166257 0.07934119 2.200209 0.5986905 -2.3326204 -2.6889596 -0.7482227 3.1564422 1.0644714 -0.4772184 -1.318845 3.2602146 -0.6055046 -0.53132975 -3.4324698 0.6395821 -2.0234926 -1.0467907 2.125204	Gamma-valerolactone is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a methyl group at position 5. It has been found in the urine samples of humans exposed to n-hexane. It has a role as a flavouring agent and a human xenobiotic metabolite.
5388961	3.7465272 8.748647 -0.91121465 -9.374392 -3.3695264 -13.977205 -7.5890284 3.7865124 -6.828009 4.137598 9.262201 -9.958523 2.5748732 1.3217869 -0.058537602 -3.5156696 4.9618006 1.3572719 -8.979446 7.9473343 -7.622067 -3.154981 -4.620206 -12.462919 -5.337236 -0.1342065 4.392764 13.252746 -6.2242246 -8.022151 -1.1483614 -1.9439583 -0.47666395 8.430847 7.2833776 5.469958 3.1638052 4.8366823 1.6371155 6.8382926 -5.866905 2.1397526 3.1745934 -2.087279 -8.6723795 -1.3830721 3.1673415 -2.1625733 -2.7183022 4.696937 9.133228 2.3021603 -0.9997715 4.027332 1.4578649 -0.027424978 0.29197118 0.44875854 -3.7948446 -1.3541837 0.50060165 -5.292584 2.7337866 9.975225 -5.406745 5.6820693 1.7792362 2.768639 4.225092 0.82489234 1.4733444 6.41121 -9.095008 0.088961124 -3.8961344 -3.6602633 -9.076198 7.732994 4.099913 11.048545 -7.5734987 -5.75737 -1.6321393 8.881983 2.984124 -8.407352 -2.6136575 0.903219 11.732357 -2.5442607 -0.49902403 -2.651752 -1.0917257 6.897376 -2.0212727 3.1061895 -1.4461656 -2.858248 -6.983481 0.7366179 1.3001667 -3.519137 -8.11795 -4.577255 0.19786078 0.7582123 -4.6850834 -5.5857143 -2.5744848 7.7346954 -3.1310759 -5.7213492 -8.188576 -1.2019956 6.3684955 -6.7453213 1.5914578 8.57566 4.653738 9.015412 3.637816 0.018808186 -3.5907295 -2.4157667 7.5593877 -11.257177 12.94722 11.603632 -0.962991 3.0331526 9.063566 0.6725005 -13.638261 9.156992 10.060596 1.5266182 -0.7855281 -1.2701721 12.99137 4.3964834 -2.2404225 -0.62754416 1.2122113 6.1049995 12.19513 -15.239077 -5.6432447 8.157764 -5.776853 3.276462 3.7153666 -3.4750335 -8.657705 2.6310673 0.3060442 0.19033192 6.1449256 5.0516744 9.8988495 -6.899896 -12.531583 0.4646333 -5.6851916 -6.75622 0.68391675 -8.036158 18.257517 8.902247 -7.3543944 -1.6702263 -2.080756 5.691591 5.0730743 3.641756 -0.8598093 -4.2508607 11.17317 9.26111 -12.939979 -8.761493 10.138062 -2.2859612 -10.624685 2.8068597 7.7532134 2.6819594 -6.7773633 2.43055 -0.59456307 5.4160953 12.001554 5.8375845 4.2925787 -5.5903335 -3.5698466 0.36173064 7.9420714 1.1305349 2.6355984 0.73580587 -2.5543761 -4.711266 2.536849 8.032412 -1.1049715 -0.5489341 7.124044 0.81283 6.0496264 6.8220215 0.70883334 1.4059772 2.2148902 -1.9623909 7.254633 2.726958 -6.681181 -5.2663503 3.594715 -0.15353835 3.2126596 -0.22528793 -9.783997 1.125048 -11.82537 1.9827791 -2.3782072 4.1627884 -4.702095 4.226713 1.807625 5.451291 -4.364748 -3.2975404 1.9616196 2.4165154 3.3294184 -0.75366485 -4.097272 -1.6585907 -0.22097407 -2.527087 -4.1632614 -0.035849065 -1.4837201 -5.274818 0.65229654 -0.29260415 -8.967929 1.8022633 9.749006 6.6276073 1.4253553 0.46013007 -3.7446868 0.69462645 8.118333 -6.3206377 1.6792873 -4.817671 -1.2312648 -4.5673833 -6.0999527 -0.7162521 -3.0649488 0.39441174 3.2808454 1.2470722 6.09297 -0.26011604 -1.3440301 -2.1835861 4.26457 8.41614 9.845346 -2.0892267 -2.0979495 -0.19340858 -4.497951 -2.954772 -10.980156 -1.1437349 -2.753359 4.231527 4.6101217 -1.1465158 3.576794 -3.261188 5.157235 -0.17758247 9.643502 -1.9364344 8.45737 -4.959287 -1.9114916 -10.024523 -0.3510045 -2.3364122 4.7130804 7.118911	Enalapril maleate is the maleic acid salt of enalapril. It contains one molecule of maleic acid for each molecule of enalapril. Following oral administration, the ethyl ester group of enalapril is hydrolysed to afford the corresponding carboxylic acid, enalaprilat, an angiotensin-converting enzyme (ACE) inhibitor. Enalapril is thus a prodrug for enalaprilat (which, unlike enalapril, is not absorbed by mouth), and its maleate is used in the treatment of hypertension and heart failure, for reduction of proteinuria and renal disease in patients with nephropathies, and for the prevention of stroke, myocardial infarction, and cardiac death in high-risk patients. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a prodrug. It contains an enalapril.
135417159	-3.292179 4.5534325 -4.4421897 1.1607152 -1.7082913 -4.2417865 -3.246671 0.7023719 -2.1242852 0.45366496 2.0133214 -4.6497693 2.2318382 5.6727324 2.5722244 -0.6347888 1.5883572 1.7779188 -8.243194 4.08992 -4.3784375 -1.6833414 -0.29416388 -3.4322174 -2.8001492 -1.2427928 -1.1056474 5.5981274 -2.2073154 -4.0524592 -1.9915941 -2.3253353 2.4969223 3.1975183 2.465113 3.043289 1.3608055 0.799599 -1.3625491 0.6625755 -0.3889992 1.6601897 -0.24969077 -2.976106 -1.9144369 -3.736217 5.2576237 -1.1896176 0.19261801 2.3840852 5.078075 -0.060171567 2.6750174 2.0307257 -1.0651804 -2.1277962 -1.8060701 -4.0633903 -3.0504422 -0.31429106 -1.797692 0.16585223 -0.1472001 3.021327 -2.6742547 2.0294263 0.3369466 3.374674 -0.5535821 -0.27107376 -0.84802955 4.1026044 -2.6666563 -1.2401086 -0.0052357316 -1.2594428 -4.4810596 5.360429 4.3728104 8.832484 1.9274393 -1.0477598 1.6356871 4.2467184 -2.224352 -1.8577387 3.0730367 -2.767734 5.8682437 -2.0817897 -1.4363972 -3.019073 -1.4201248 1.0673666 -0.62363064 3.2417235 -0.32346088 0.28377724 -4.8032637 -0.9431901 -2.4700892 -2.9610708 -4.7531447 -2.03728 5.1988173 -0.6215685 2.4883997 -3.5941687 -1.3839968 2.7562516 -1.0875183 -5.096221 -4.855699 -1.2262346 5.6300745 -2.8226688 3.0960352 0.05706044 2.3162022 5.5339155 1.1504096 -1.2911301 -6.194467 -0.7561358 6.2112064 -6.5406294 6.061626 4.5481777 1.7816265 3.6835287 7.017756 -2.8235636 -6.895682 1.990716 6.464206 1.0023235 -1.0278189 -4.5471516 1.6529928 6.2668653 -3.1854494 -0.8945875 -0.31759536 4.3897557 8.854251 -3.8114529 -1.8005197 2.1232123 -5.137454 0.8946761 4.8120203 -1.8552828 -12.5446005 1.8003983 0.32229203 -2.3867211 4.654156 0.277889 0.4548625 -6.955423 0.16997793 1.5154002 -4.3321934 -2.9262745 3.1956024 -3.9700327 7.7548633 3.63587 -2.5397918 -3.8851206 -3.3608093 0.8703505 4.31536 -1.6487619 1.6723341 -3.196819 1.9186462 1.6114202 -2.5113375 -0.7182683 5.3219366 -1.0611899 -2.4756634 -2.247202 4.1056557 -1.7317827 -5.6944046 4.717608 0.51094663 -0.12970424 7.015641 1.5636897 -0.005169384 -2.2480576 -3.7260256 0.009220183 4.29627 -1.0966887 -0.48799127 -1.000389 1.5415473 -8.034741 3.1316917 3.0188138 0.57599086 2.2022486 0.880623 -3.6148677 4.622674 2.2242591 0.16017488 5.8268814 1.8136703 -0.30003595 5.2107615 1.6872182 -1.224041 3.1071413 -2.2102184 -1.4450231 2.4826937 -8.635964 -2.4342227 -3.3877735 -8.258917 -0.13199137 2.8596466 -4.115248 1.3344235 -1.4048984 1.6018096 6.1310577 3.521585 -1.2930048 -0.21705219 -1.546419 -0.29566526 0.69425875 1.6171836 -1.281829 1.0900357 -6.520256 -3.2695823 0.3217485 -0.12313923 -3.0807538 2.2997696 0.2785629 -3.3193169 1.8499271 3.8928993 4.645938 1.8285749 0.85316586 -4.203437 1.8260508 3.0615036 -5.435654 0.78094757 -2.6206305 -0.84421253 -1.4901375 -6.4964356 1.4018927 -6.0616612 0.0035528932 0.121009395 0.50175697 2.3091662 2.6394253 1.5020338 -2.8766165 -1.0641447 6.9420824 7.423915 -4.224001 5.165708 4.4622164 -0.24627429 -3.408634 -6.526972 -5.6943936 -5.229362 6.4002795 5.4419985 -3.8507402 -0.6331127 1.2189727 4.9478755 -0.83970743 1.2003564 0.5043863 6.835748 -4.2482266 1.8051951 -2.8777838 1.3505834 -0.41233546 -0.10728797 2.2656102	Indolmycin is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by methylamino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as an antimicrobial agent, an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a member of 1,3-oxazoles, a secondary amino compound and a member of indoles. It is a conjugate base of an indolmycin(1+).
71768162	4.873285 10.588499 3.568104 -12.999283 0.20286715 -9.892727 -7.6031084 7.187482 -11.593037 8.30348 14.535957 -11.520527 4.4961658 -3.5917673 -0.707901 -6.803112 1.6145561 9.693265 -18.12735 0.068708174 -6.9963193 -5.6333594 0.45990157 -19.822212 -6.5736465 10.656955 3.1398294 16.57703 -9.641252 -10.462945 2.5883873 -9.322765 -3.566682 9.636684 15.803151 11.4310875 -5.7744856 20.106607 -2.7713156 11.334112 -0.69506234 -14.404441 -2.067718 -4.233547 -15.925262 1.3785188 -3.4335394 6.2314057 -2.8054605 10.971695 13.462971 7.696211 11.457134 10.006831 8.232604 -11.583922 1.74396 0.4231071 0.70731306 -6.85664 -1.5417544 -17.929682 2.1063278 21.291246 7.4419265 2.548224 1.9337435 -2.6720123 7.3094416 -6.9981055 2.2463837 -2.67567 -9.994443 7.51636 -4.407618 3.131979 -5.7945538 11.349651 4.660415 3.8143919 -12.128033 -1.3131065 2.1008198 15.145178 4.164481 -2.1385276 3.3598738 3.8038805 21.17487 -11.589979 4.269444 8.643824 10.973568 -2.2272596 -0.2947173 -0.96637857 2.355095 0.55153674 7.6501713 10.58605 9.36418 5.643261 -9.096708 -2.345801 -14.007601 7.9595776 0.08591078 2.3143432 6.523107 14.949091 -9.0840645 5.780312 -17.028715 -4.977872 1.1805884 -0.5180287 -7.549286 10.284981 11.4450865 17.020653 21.00077 5.1087685 -4.715207 0.11531505 10.998321 -28.74885 14.878951 21.590733 -1.7913991 14.0777855 19.155254 -10.462512 -8.4611 7.929112 13.494273 -6.199895 5.7290983 3.1061141 23.57579 2.7285109 -9.388342 0.8381257 2.324039 9.056415 18.355022 -28.254251 -7.8318667 18.030668 -15.60166 0.040845692 2.246557 -1.0906563 -14.437673 6.148279 -6.759098 4.259454 7.08311 17.404697 26.438082 -3.6472814 -19.580692 6.281542 -7.618055 -12.776137 14.317542 2.2438102 9.331085 16.531143 -9.144126 12.200673 5.8624687 16.764122 -2.2183523 3.0691016 -4.203246 -0.06940435 24.766718 10.581364 -19.464361 -20.117195 1.4307315 3.5176938 -9.263622 2.9165432 12.513911 7.6230226 -4.840251 -0.23993479 9.246431 14.510786 3.8500333 21.541641 -2.2388008 -2.8892758 2.3397126 4.121771 5.649678 10.504975 9.799097 3.6334352 -7.8947167 -0.22130992 4.8853097 4.455056 4.054023 -11.006113 1.7089367 -1.9004389 2.5970302 -0.4422636 -7.105644 0.073037945 10.321304 -16.369675 2.0915713 -1.2982047 -7.032304 -6.4169865 14.402062 -5.8489876 -5.764133 13.924497 -9.8958645 8.392607 -30.02998 6.2722373 -10.945686 0.4483931 -10.917368 13.238852 2.7928576 3.173392 -7.2999606 -9.172824 3.8756838 0.28135538 18.10319 -1.6998539 -11.182509 -3.4411263 -1.9814881 -3.578208 6.0193434 -5.4992037 4.8754883 7.215256 1.1371663 -3.2396145 -7.653809 16.78081 11.966927 0.03725432 -1.1698514 4.398406 4.323859 -7.846488 13.218371 -9.98981 -11.975118 -7.4061112 5.7479153 -9.864031 -3.8915532 -8.184927 8.277239 1.526317 4.63459 -7.8380623 14.48932 -6.539272 -8.568528 -6.744441 1.1376251 4.8645754 1.0641123 20.933584 -5.5899115 -3.300527 13.943022 -6.289287 -10.761556 3.859691 -4.8695054 0.120033205 16.095066 9.617642 2.2856793 -4.16865 12.561181 11.865098 13.998387 4.072353 11.783531 -2.7135434 6.5834646 -9.809108 6.7896557 0.65919137 5.8370075 6.487414	1-O-linoleoyl-N-acetylsphingosine is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and linoleoyl respectively. It derives from a N-acetylsphingosine and a linoleic acid.
137700802	-1.6444364 2.5390594 -2.5510542 -0.7188012 0.79920816 -2.4344702 -2.7991462 0.76710004 1.3143177 -2.563605 2.8877273 -2.9913716 0.07343258 4.7388496 1.2055172 1.3775417 1.5782403 0.41181266 -7.4993167 2.6262078 -3.0763469 -3.3764868 1.1901631 -2.5826526 0.11848749 -0.54798084 -0.6609525 3.3692713 0.37818742 -1.4780115 -1.3558884 -2.1390305 4.49661 4.1219544 0.99886346 3.9248998 0.8576302 0.65325576 0.37619087 -1.4114038 -0.5527806 -1.5611997 0.023061091 -4.4101324 -0.64794236 -0.9992688 3.0888512 -2.3976538 0.60161287 2.0563023 2.276395 0.02789545 2.919792 2.4082177 0.54585934 1.4261804 -2.8455884 -1.9960722 -3.074344 -0.3790776 -1.2207372 1.4261537 0.83892536 1.9844898 -1.4989098 0.6266425 0.87296504 3.95027 -1.4116704 1.8119092 1.9640598 2.1612015 -0.24422045 -1.8161658 -1.3242085 -1.6163106 -0.72129464 3.7730215 5.3202925 4.0996675 0.8670261 -3.0626454 0.6322802 0.0023086965 -0.72423255 -0.832092 -0.029982321 1.0187392 4.0794873 -1.2680919 -0.7157501 -1.9211729 0.5497358 1.6615503 -0.47296178 2.6438007 -1.2273432 1.1349235 -3.3544347 0.4668472 1.3654794 -2.0027964 -4.855197 -1.3651633 3.0015678 -0.24624844 0.45524788 -0.07691792 0.05571837 0.27029476 -1.5104613 -3.1337652 -1.0070426 -1.817609 2.492463 -1.545875 1.5408251 0.009629289 -0.31590107 2.6613448 2.0590765 -2.3522637 -4.418199 -2.1207633 2.5341024 -1.2368171 2.9406857 0.40986094 -0.28401446 1.3912076 1.5213037 -1.2985532 -5.2077904 2.403547 5.789033 2.5632827 0.99003994 -0.980352 2.9578145 3.6869283 0.62973535 -1.6854715 -0.21204887 1.3480015 3.595073 -3.1512895 -1.6634239 2.5556726 -3.2919827 -0.89677423 2.6918757 -0.03356722 -7.103686 0.13818786 0.25031266 -0.13727656 5.3389664 -0.9124736 -2.5008397 -3.4154747 0.025275156 0.15206622 -3.752005 -1.372157 2.132849 -3.655178 6.78763 2.4511003 -1.9538509 -1.7602892 -1.7873607 0.02909121 3.9238522 -3.0155563 2.0330985 -2.1138253 1.7934936 -1.6806796 -0.62520707 2.1581788 1.2000537 -0.26733515 -2.6169848 -1.7564161 3.3133748 -1.651606 -3.4817832 2.360699 -0.22202998 -1.1676033 4.8387446 1.6134893 -0.02364248 -1.0186858 -3.650371 -0.24969429 2.1081622 -3.2433693 -2.0758486 -1.6651725 1.746072 -4.818223 2.8450673 1.3346487 0.2748621 1.0876158 -0.8356471 -1.7273507 2.3197138 -0.17058367 -1.3973305 4.298939 1.961573 1.0772412 3.4832258 -0.2728124 -0.8288875 0.5896203 -2.3356712 -0.42743516 1.8633229 -5.4924154 -2.4724631 -0.95711946 -2.114831 -1.8093177 2.406505 -5.569893 1.6592207 -3.4814022 2.1052604 3.2533014 1.5831941 0.34869707 -1.6029199 -0.058309317 0.7343774 0.7854297 -0.29663235 1.5124266 0.5790062 -4.660579 -1.7652607 1.5097617 -0.63274103 -0.9526534 3.1435013 0.513087 -1.4586908 0.1365193 1.5763243 2.168981 0.986626 0.06537795 -2.6169636 -1.1364548 1.9182129 -1.956273 1.0595164 -2.0838819 0.1774996 -1.4195994 -2.5864954 2.591614 -4.001977 -0.4070973 -0.24641693 0.26786834 0.67877764 1.4745243 2.364785 -1.6748786 0.0006273128 4.2041483 3.8111708 -2.2212539 1.7775625 2.732178 -0.66127396 -1.0418915 -4.934643 -2.9483116 -2.2135146 2.432524 1.6740894 -0.48014295 0.7706172 -0.48815596 2.3170967 -1.0392209 -0.16891527 1.2594887 2.1880898 -2.7301188 2.2546442 -0.22745171 1.2543383 1.1867508 0.19506317 0.73290193	3,6-dichloropyridine-2,5-diol is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5 and chloro groups at positions 3 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine. It is a conjugate acid of a 3,6-dichloropyridine-2,5-diol(1-).
71448926	8.061441 23.012596 5.5605927 -11.970105 8.76333 -26.918873 -4.935074 19.791798 0.46270686 16.392424 19.233284 -20.175747 0.89232695 6.2357235 4.573872 -11.450063 6.8769975 5.4546194 -40.009457 12.765176 -22.43727 -19.305553 -18.146402 -27.396282 -18.078104 14.363463 4.468338 25.307714 -12.162176 -17.705076 0.96316147 -3.951505 3.1266878 20.297121 25.59659 12.744709 -0.6350913 30.893415 -1.7951325 9.040372 -13.256989 -8.235431 -5.7030582 -9.42626 -27.65449 0.30021012 4.7455873 3.1274488 -3.0008924 14.992273 25.619125 3.289424 17.619896 16.094421 21.45463 -12.524868 3.1660926 -1.8737147 -6.7505946 -16.108562 2.9231465 -21.63832 11.160324 27.971333 1.2882615 -0.7121074 4.2243967 0.4082697 8.58259 0.56813765 0.7334364 4.8458204 -24.03208 14.540461 -1.9521769 3.9683564 -17.77039 14.985728 7.2288723 6.8396196 -14.055739 -10.028388 0.39968652 15.935065 3.3041499 -2.4510615 14.731137 8.255423 26.588345 -16.691698 -1.7463548 4.54718 14.115655 1.7120407 -5.470384 -2.5399952 15.121484 -2.581302 11.249317 10.443218 14.629439 13.332346 -16.202929 -1.8871046 -9.102578 3.5066013 3.5693731 1.6842126 11.875599 29.526148 -21.541052 2.1281726 -19.530828 -4.661015 13.859435 -3.4398298 -5.0962214 5.764132 18.611967 22.506609 28.109312 2.4460647 -29.391909 -0.38899663 15.215031 -35.561256 33.68459 24.325556 -3.539182 26.790716 23.39497 -6.7992783 -20.325 22.070547 32.546383 -3.015379 12.455559 2.9556558 37.86377 16.011133 -7.71297 -3.752693 5.766532 20.545397 36.080814 -36.20612 -12.078035 35.625877 -32.01559 4.755926 18.332012 -0.4761784 -29.585518 7.1141505 -12.898162 9.369087 23.768261 29.807571 37.136364 -12.59732 -22.874962 3.8663993 -27.06181 -15.929473 16.045542 -8.915538 33.44727 20.973743 -18.931314 4.6134887 10.228302 18.899889 10.656908 -5.2883043 -0.6528276 -6.504774 35.958786 12.52743 -13.672928 -14.672835 2.3953907 -0.9311787 -10.121711 -0.92507786 22.38213 6.34804 -3.738839 -4.666967 7.6859303 6.659208 16.7238 22.906357 0.42160395 -5.8622274 -4.8760076 9.954032 3.5923295 2.946436 2.9656355 0.01026208 -13.519659 -10.713318 15.368898 17.709358 4.674939 -4.727133 2.91901 -4.202712 11.902368 12.411316 -0.08781651 4.801261 6.09457 -6.2092495 2.219167 9.714415 -11.494154 6.2740097 20.50888 -5.4479637 -7.17105 -2.3791215 -12.900407 12.345416 -33.101547 -7.296834 -11.075914 1.1884296 -4.2332106 5.2698755 -0.07076691 13.611506 -11.631015 -9.07334 -0.5437776 2.458548 27.953989 -3.8081748 -7.5259495 -4.81854 3.9984572 -3.2265842 1.5878782 -7.2267637 13.837062 2.1830275 3.5610602 -11.395738 -7.5829864 7.492047 19.771908 6.2747602 3.9824703 3.1028306 -0.6179723 4.8760414 10.466077 -27.316978 -12.8039875 -7.4212713 -1.8646443 -14.41923 -5.966244 -6.418705 11.179969 -3.9882267 9.987033 -4.1384125 15.946989 -9.161745 -5.849787 1.9363114 13.396696 -0.3046679 20.515253 17.231405 -7.4371386 -16.227922 7.47266 -2.8158581 -3.8884227 -6.3257513 -11.159181 -1.8419279 19.813961 -5.0397744 1.3935269 -7.7064514 15.255383 1.3647835 20.63717 -2.0389764 19.3584 -5.084204 6.3797154 -22.097425 3.9191616 8.163346 9.882176 11.497204	(15Z)-tetracosenoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-tetracosenoic acid. It is a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a (15Z)-tetracosenoyl-CoA(4-).
24461	0.9176245 1.3306608 0.18952471 -0.16844103 -2.047193 -0.7225208 0.009219155 0.8801536 -0.38483602 1.5803859 2.249423 -0.9376018 0.7886516 0.3227213 0.13611153 -1.954493 -0.26594588 -0.33385363 -1.5829738 0.68124986 -1.9816176 -0.8787461 -2.219802 0.10016288 -1.8538535 0.26840824 -0.69009954 0.1916182 -0.8369004 -1.3919605 -1.6021158 -0.68934923 0.44890907 1.3104365 1.1580001 0.29784393 -0.06560537 -0.04365833 1.1080967 1.3057379 -1.0187181 -1.3034613 0.3905492 -0.09188899 -0.274764 1.0282427 1.2418245 -1.3291926 -2.7794507 -1.9843719 2.609626 -0.6691977 1.0706308 1.4973902 1.266803 1.2855127 -0.14584959 -0.43353504 -0.9174438 0.20955504 1.4371104 -0.2498991 -0.68767744 -0.1268331 -0.48895746 0.9333786 1.1315436 0.56399894 -0.0144825205 -0.31634918 0.60980916 -0.075154215 -1.5264324 -0.80244863 -0.4843794 -0.86109567 -0.25991458 -0.51871717 0.96418047 0.8196269 -0.4688873 -1.5248454 -0.44807905 0.7255882 -0.43553925 -0.65059686 0.44236445 1.2046801 0.5998863 0.54183555 -0.220123 0.04648561 -0.60393834 -0.17253631 -1.4966455 0.7632873 2.2514048 -0.75460213 -0.4170721 0.114819795 1.1836447 -0.37645778 -1.0060178 0.1222045 -0.5622101 -0.3857766 0.4364655 -0.1575783 0.5114484 1.2539191 -1.2370195 0.26854324 0.27520028 0.0106426105 0.5051046 1.6985165 -0.5096894 -2.2056284 1.0895507 0.24840182 0.9596019 -1.3975136 -1.7861232 -0.4706079 -0.4130979 -0.61590654 1.2362243 0.55347604 0.82631195 0.5105057 0.40183675 -0.5020468 -0.8033987 -0.20959204 0.8213887 -0.022077873 2.217123 -0.26589718 1.3489747 -0.14153805 0.563087 0.5551472 0.6960683 1.0316507 1.1704478 -0.5517711 -0.9196847 1.7840732 0.732153 -0.9082309 -0.12526628 -0.12112625 -1.0745505 -0.9923216 0.7117912 0.22835831 0.64705175 0.1940436 -0.19622684 0.7779274 0.34531844 0.9076321 -1.1315198 0.63378304 0.46029985 -2.0263674 1.3606458 0.6490225 -1.3823802 0.27111632 0.53795165 0.02565813 0.15225643 -0.33708486 0.70394605 -0.62232435 1.3522291 0.7540259 1.5530349 -0.23350662 -0.39607644 0.82399064 -0.6018225 -0.8358984 -0.7229604 0.07478689 -1.6183434 0.9823347 1.4356735 0.00038639456 1.7729697 1.9177234 0.4842227 -0.041176982 -0.8792948 0.48558748 1.4650211 -0.5918889 0.44276333 -0.41783887 -1.309314 -0.6075742 1.4339824 2.0887482 -0.14132719 0.19007793 0.5097084 -0.2650487 1.397491 1.0294223 -0.7415042 1.2788913 0.5790494 0.5516461 1.3956106 -0.89988506 -0.6868168 0.3013159 0.71138 1.4359612 0.940859 -1.8212053 -0.44777134 1.1988527 -1.4257337 -1.3937672 0.97581244 -1.4689432 0.00872618 -0.33904165 -0.21618664 1.5311632 0.8304455 0.28600886 1.4385551 0.077634394 -0.026368741 -0.38072127 0.89760256 -0.39462265 0.8300131 -1.0736908 -1.3157214 0.18159784 -0.3975619 -0.6626365 1.2501369 0.9049858 -1.1254854 -0.13166754 0.60180926 0.19993141 1.0790722 1.1618986 0.11566093 0.469756 -0.06251896 -0.57612187 0.7257743 -0.6198709 0.6783227 0.16896015 -0.5213601 0.39764827 0.10060915 -0.8353776 0.09786631 0.66286886 1.6025705 0.12289872 0.104939364 1.2695261 1.0950084 1.2270715 0.96344805 -0.5574723 1.9612706 0.7132663 -0.36248916 -0.18352127 0.14607626 -1.0631459 -1.9330475 0.044245705 2.325551 -1.0095108 -0.88641703 0.32421213 0.2155619 1.1089358 2.868683 -0.1399937 0.7746423 -1.02479 0.53573585 -0.4730542 -0.5385172 1.4617579 1.113801 -0.83112425	Chromate(2-) is a chromium oxoanion resulting from the removal of two protons from chromic acid. It has a role as an oxidising agent. It is a divalent inorganic anion and a chromium oxoanion. It is a conjugate base of a hydrogenchromate.
129320270	3.5716717 5.6589704 1.5760031 -2.3860235 -4.235842 -8.407305 -9.266462 -3.7300096 0.24222668 4.617056 9.109009 -6.9574447 1.0189749 11.381684 3.7315173 1.1943121 9.940101 0.7517717 -8.000597 7.5180264 -1.8015349 -4.1938176 -5.55517 -3.354125 -3.7192264 -1.6493361 -1.7079451 10.551424 -3.7205718 -5.6323595 1.9914726 -3.919909 -0.4894905 6.7412806 5.209055 -0.89403105 -1.5086073 7.41711 -1.5011364 -2.5325482 -3.6965756 4.1657104 6.8412905 -6.7502184 2.543907 -6.3255486 2.5208 -2.6707215 0.057357863 2.395929 8.790212 -7.5206776 4.5101547 1.6575184 -1.1130565 4.4818015 -4.1571684 2.1632812 -5.397137 -1.6280574 4.165097 -4.40617 -6.7845516 13.759516 -0.4202159 -3.830469 -0.022375025 1.2644017 0.54967284 1.7681241 -4.4449205 -0.3728333 -4.284033 0.63012844 3.210557 -3.4957185 -4.846624 12.828931 6.1681175 10.091278 1.3736893 -3.1816382 -1.9596813 8.724881 1.0229946 -7.1784368 1.6316957 -4.7544546 13.07369 -3.4840417 2.116011 -1.2823547 -1.3228923 1.5852737 -0.57282346 7.714343 -0.5177418 2.464219 -4.301598 -0.83190274 0.020701282 -7.541403 -8.435327 0.7938906 4.1806426 5.469702 1.673025 -11.882792 -3.9549775 8.664904 -2.5248826 -1.124792 -2.3163786 -1.6159564 12.904974 -2.6982439 -0.017426051 1.454215 5.1410246 3.740495 2.0634527 0.5357993 -5.222862 1.5875415 11.185507 -13.364834 9.963454 4.1754165 0.5250106 7.7505536 1.8521078 -0.18177977 -11.542782 5.042517 11.082476 5.8407626 2.167351 1.9323337 6.2481833 7.649239 -4.9755726 0.9704509 0.15998083 -1.5552459 7.6086016 -6.501632 -5.994061 4.7602997 -2.9119196 3.1377268 1.573609 -0.92462206 -11.894243 1.9461763 0.79249114 1.7871001 3.5580633 4.5751495 7.197751 -4.266457 -5.7602687 0.32357663 -6.947049 -2.9823508 0.2829007 -2.8012547 14.508327 7.202835 -9.79462 -2.5778658 2.5269694 7.5599566 4.6652694 0.31931588 0.18581931 -1.4947761 3.7164395 7.032942 -6.335206 2.581392 -1.005138 3.2823784 -8.342505 -4.01787 6.3326726 -4.6269827 -9.498512 6.912029 -0.7907914 3.206209 8.487453 1.5956516 0.8216229 -3.0856218 0.17383108 -0.4207573 8.668574 -1.9447719 2.61333 4.276478 5.551068 -3.1933048 3.2154455 5.0457473 4.8613133 3.5319452 4.004271 -0.2775064 3.72272 7.494027 -2.341075 1.6984135 -0.7756996 -3.747081 4.225921 1.5641757 -1.5254931 0.42004198 0.6075218 0.118371144 8.122395 -10.429739 -3.1180506 -2.973498 -6.5272894 -5.61889 1.7104943 -2.3911538 3.6620064 1.243388 6.040345 6.7717757 3.4816403 -3.7701447 1.3766 2.558549 -0.5464028 1.3953055 -5.3422804 -4.6533446 0.39063737 -4.630087 -4.932564 1.9353364 -6.03721 -4.745714 0.9865769 2.6674738 -5.7367954 -2.5745237 2.8397725 5.246951 3.745251 -1.2581692 0.43270075 3.9041917 0.930597 -5.2863436 1.8168015 -3.7039478 -4.665572 -1.7064953 -7.5050545 -0.34066284 -5.5749707 -3.0538826 -1.5372808 -1.2367175 4.767844 1.2888068 3.7064092 -7.455811 -2.7927365 12.316793 10.658497 -4.4038324 0.7417264 6.0496845 -3.1049502 -4.4261465 -12.802502 -5.710358 -10.636393 6.1752167 4.717557 -4.04779 -0.43704188 -0.5462614 5.887506 0.6874703 4.406756 0.5026048 17.18022 -2.64101 0.49695247 -9.739357 0.9349461 -3.5789063 3.473461 8.672624	17-O-deacetylvindolinium is a vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. It is a conjugate acid of a 17-O-deacetylvindoline.
56927693	-0.14914283 0.97666055 -6.242861 5.5753617 -16.94309 8.199145 11.764106 -1.4293967 2.6959403 -0.21261379 5.3537493 1.8141578 5.901722 -5.1319733 9.325308 -10.7119465 -1.9822979 -7.059217 -10.359068 9.497428 -8.156997 -3.2149408 -9.106916 -0.02635103 -15.814559 1.1746768 -7.7686787 2.355119 6.3729258 -14.137737 -4.46842 0.6268938 11.108447 8.982734 10.171974 -5.978902 5.9072237 -2.777736 15.42067 -5.9022727 -7.4123316 1.9609072 4.60291 -2.2339604 -2.8158164 0.4378925 9.047627 -8.145727 -6.462885 -0.33295232 5.8499913 -0.57170206 2.0589519 2.2320788 8.708881 8.613741 -6.3033924 -6.9611063 -0.7443474 0.42671436 -0.62125087 0.6854217 -1.0365951 8.413114 -6.745324 8.659093 3.0407531 -0.7906117 2.1307037 -6.616464 -4.406166 6.5319295 -3.676445 -0.6587932 -2.0384457 5.6120806 -8.014968 11.2411175 -3.8410838 5.7039557 -6.6280622 -0.87274945 4.9555035 7.7469034 2.4322402 -3.789099 -0.5443322 -11.837734 7.1565094 -4.4126554 0.9898886 -7.225537 1.7368004 -2.7896812 -1.5492644 0.42216736 11.477394 -7.660317 -0.5804299 0.16622004 4.946917 -3.3409166 -1.4791762 -1.6562744 8.132135 -0.04968494 8.02096 -0.8797793 -5.197594 3.5240717 1.4954079 8.369665 -0.14830387 2.2566187 -4.741855 7.439658 -4.99296 -5.512157 9.789334 5.893222 -10.078861 1.2191356 -7.0188413 1.7520018 -3.1551886 -11.038889 0.7478426 8.419144 -1.4436524 0.58952636 7.2387013 -7.1109924 -10.390196 6.580129 5.536158 -2.7567854 5.176821 -7.2370024 5.8007865 1.9826615 3.581291 10.297627 4.336055 6.605369 11.631521 -3.8120196 -10.76608 10.699839 1.0563378 -2.8914745 5.1297565 -5.539615 -3.681989 2.909895 -7.280244 5.017721 7.313615 9.076185 -6.184522 -6.7144747 0.9887748 -1.4731593 -5.025136 8.2712755 0.6777636 -12.644157 17.703102 9.526896 -6.039782 6.482361 -3.6378884 -3.369642 -0.21225566 4.036892 2.9600909 2.4029472 3.6071002 -2.0490549 2.5907826 2.582377 -4.794604 -1.5519156 -4.0103154 -1.2767023 -3.9168565 8.890992 -9.817246 6.155284 0.6422188 0.5945329 4.997292 10.089124 0.22092368 0.3974545 10.278563 2.2937481 7.6934395 0.6506483 8.062438 0.20937619 1.8095217 -1.8862725 5.2106824 8.961036 5.415229 -6.074472 -2.2486663 -9.043211 -6.7798686 4.2437005 2.61485 2.4677584 3.7714877 -3.0383923 13.069144 3.9273412 -3.452859 15.231547 3.7291627 15.494288 12.749501 -13.18375 3.8009973 -1.1777837 -10.079948 0.8531512 -5.8660316 -6.2917266 1.6944816 5.9287386 7.395909 9.805905 7.314046 4.6083465 2.735418 -3.7069871 -2.41842 11.449564 -0.8951902 0.40804923 2.3041947 -16.687582 -9.718113 7.5648637 -5.2018423 -3.2028923 8.129666 -5.9057984 -16.339401 -10.212321 3.6526098 0.01576294 17.414698 8.639451 4.146461 11.331948 -2.3702967 -3.3408883 -6.7151394 -7.971497 -6.7728014 6.114902 -5.2100687 2.1468022 -0.6039152 -7.4782505 -0.5343808 -5.684019 12.6862755 1.6486652 -11.366165 2.0296602 1.1594889 -1.0342987 10.467334 -8.8475685 5.489344 6.585061 2.166622 -6.5291586 1.9310896 -3.1338959 -3.2891507 12.359876 13.920329 -7.0847807 -14.533724 3.7404552 1.3163762 4.9242425 0.14100322 -2.8129086 6.2844424 -4.5448194 11.856042 2.0536397 3.3316464 0.22896841 -3.2077093 -3.2448974	Decasilsesquioxane cage is a silsesquioxane cage consisting of two ten-membered rings of alternating silicon and oxygen atoms, with each silicon atom in one ring joined to a silicon in the second ring by a bridging oxygen atom and with a hydrogen atom attached to all ten silicon atoms.
2758875	-1.3563269 0.3655052 -1.5785967 1.3372054 -0.13900986 -1.5696197 -2.8695598 -0.5559385 -1.0317295 2.5024314 4.0778155 -0.562376 -2.064125 2.5027075 -0.7423214 -0.5896753 1.9676871 -2.4788187 -4.632991 2.9514947 -6.7002544 -0.28863877 1.5086302 -1.5278566 -2.609028 -0.91869724 0.5871407 0.8262255 0.7862538 -0.14101946 -3.5888758 1.2315649 1.0467597 4.1021633 -0.5524459 0.8008141 3.7705562 0.4101137 -0.7604728 -1.3770013 -1.4867566 -1.2868433 0.5978687 0.5630964 -3.6802502 -0.6316172 3.1357076 -2.4381232 -1.1887724 0.19323745 1.7225633 3.3868902 3.0992665 -0.04131326 -1.0029256 3.734867 -0.3515087 -2.6125274 -1.8482957 -1.7517946 3.1493704 0.9112682 0.4110209 -1.155396 -1.7562971 1.240192 2.3671086 0.72717553 2.561677 0.5100287 -1.1564788 1.5590055 0.69043195 -0.22634064 -2.179402 -2.786066 -0.5512086 1.5185196 4.2773776 0.09057404 3.6978276 -1.2822498 -1.2240174 0.20612687 1.8024745 -2.251185 -0.84042335 1.5025277 3.7786257 1.1039907 -3.0978098 -4.094346 -0.18412766 0.38390148 -0.7058492 1.4880439 4.73437 -1.9522889 -1.5121881 2.4573424 0.27366263 0.005008869 0.7770046 0.23658678 -1.6088978 1.6562834 -0.7520247 1.4554815 0.59663403 1.6844499 -4.763966 0.38738418 1.4790901 -1.7512201 -2.1609886 -0.2944206 -2.8021643 0.34027633 -0.724056 1.726712 3.1750934 -2.6220088 -3.2371452 -2.9677532 -1.0075243 -1.4295906 3.980863 1.8538454 0.8518071 2.3986804 2.22444 -2.9994392 -3.5776582 3.0508025 1.4473882 1.6750525 2.7003078 -2.7894216 0.4023096 0.4189296 -0.9077379 2.137466 1.9968789 3.0723243 4.696434 -3.601817 -3.3853805 3.8197446 -0.5752371 0.6904958 0.42255133 -3.9227555 1.3595507 1.2037156 -0.9303726 -1.153246 2.1931975 1.7161914 -0.38981175 -0.04000315 0.87433016 -0.11619711 -1.4817501 2.1594224 -2.4430735 -2.627246 3.8546352 -1.3534588 -2.463637 -0.5993705 0.06323981 0.01893109 4.041756 0.2544485 3.6099455 -2.4297428 4.712167 1.8295319 0.3002337 1.0847123 3.3753593 3.3618698 -0.9743983 -0.76042205 2.796721 1.4854373 -2.7191708 1.2295713 2.6960697 1.9736818 5.6422 3.7882147 1.5007992 -3.003471 0.037154168 -1.5883453 2.8948557 -0.3650939 -1.8401002 2.2591925 0.16026713 -1.0218734 2.4424815 2.5792089 -0.037734732 1.7816993 -2.4356244 -1.3137841 1.7978929 2.7469223 -2.6983223 1.4228897 -0.24458013 2.1969743 4.117389 1.0009512 -1.4057924 0.9206932 -4.345663 0.14707223 1.7144806 -2.046906 -2.2278733 -1.9832066 -1.7775823 -2.4549782 -0.060873225 1.2184902 1.6199589 0.33161265 2.3588617 6.6402073 0.98370725 0.46421263 0.4338403 1.5332978 -0.9348704 2.419408 0.071447626 -1.32691 0.8890304 -0.6748635 -1.2839711 3.875049 -0.7709737 0.44530433 4.132514 1.3198408 -3.705872 -0.9529993 0.42471033 3.5807633 4.7755017 0.094827354 -4.158693 0.7220676 0.2783392 -3.0975912 0.9321496 -1.1756318 -0.5573808 1.0395702 0.04169582 0.7195143 -1.4317927 -3.247121 0.82017815 0.16354144 1.0755148 1.3738289 1.2006619 -0.23024955 2.7989213 2.60856 6.595777 -1.7713276 1.444944 -0.2891156 0.4641071 -2.4044027 -3.7696254 0.052794106 -4.476247 2.5854475 4.238113 -1.9631155 -0.71175694 -3.227089 0.53117144 2.7717862 4.6800437 0.45370805 3.2341723 -1.3790783 1.5346823 -3.394834 -0.4955667 4.388785 2.465568 1.5689806	Triflate is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is a conjugate base of a triflic acid.
56927780	-0.33849588 3.8582983 0.22099629 -2.1198595 -3.21997 -8.561335 -1.9063003 2.752908 -2.0622563 3.5414858 5.4741344 -5.279147 -0.6405299 0.85011864 0.77332187 -4.0678573 -1.1516236 -0.25753468 -8.464101 3.6388147 -6.147388 -5.345531 -1.7137607 -4.0424104 -3.2659047 0.09009743 2.499802 5.2312965 -4.5663643 -3.9854481 -2.8384295 -4.574295 -1.6372943 4.327428 3.7552245 4.5099835 -1.6335108 3.8348608 -1.5271382 4.159469 -1.9816566 -0.23806006 0.8486087 1.5062602 -4.511326 1.5286518 2.9776168 -0.88320565 -4.43246 3.6895547 6.321936 1.7457474 3.7441988 3.4090502 1.7325988 1.8768641 -0.85961807 0.4363306 -1.8043432 -1.6933787 1.5288522 -2.7059631 0.7293076 1.4703524 -4.5482736 2.562196 4.2493787 1.5454298 2.259943 -1.0290889 3.3636665 2.855418 -3.076951 -0.2814527 -3.5452137 -2.3018425 -5.723868 2.381477 2.218463 5.1941204 -3.3175926 -4.912945 -1.3503926 2.2896163 1.6815585 -3.82503 -2.1557696 3.494473 3.790411 0.96284693 -0.36257386 -0.34097135 -1.7277446 3.4716935 -1.3951902 2.87799 4.223164 -2.4599266 -3.1649046 0.2202824 0.67806095 0.15790832 -4.1579657 -2.6278687 -1.4745392 -2.3359492 -3.9845788 -1.5438157 1.1410968 1.9242537 -6.0674605 -2.2613418 -3.1813478 -0.3889669 2.8200176 1.3245356 0.5646227 2.4574075 0.9069009 4.736122 3.9492178 -0.57401645 -3.8446326 -3.887051 1.2668227 -3.4421947 6.738706 4.6002665 -1.1061455 0.7598583 4.005598 -0.46878225 -2.7478118 2.7147367 2.0888264 -1.2683978 2.4694512 -1.7553332 6.5194235 0.70148003 -1.8436844 -0.8626991 -1.0943917 3.0959713 7.808835 -4.551426 -0.8603078 3.9901037 1.0600584 -1.0098315 1.5892305 -1.5193932 -2.7614162 -2.374021 2.4447005 1.8600178 4.053411 1.1318344 3.5606196 0.0738053 -5.2036633 2.7701075 -1.4540986 -1.2619298 1.5577824 -4.1328244 5.353942 1.3758392 -3.6653233 0.80605245 1.4362773 5.0974207 2.662965 -0.49110082 -1.0998275 0.7253976 6.9533777 6.1486254 -1.0007461 -6.2322903 1.3551342 2.0838954 -4.8811655 1.0483146 1.2873942 0.90579426 -2.415479 1.4604927 3.429818 2.341029 4.771462 6.7875457 3.4545877 0.053560507 -2.2733088 0.045929343 4.3854265 1.5977752 -0.30408072 -1.6933879 -4.8225427 -3.0448365 4.0063243 4.670985 2.2931669 0.74643505 0.96227574 1.3251829 4.5482707 3.9910212 -0.13140725 -0.51055044 -0.19363572 0.42833754 1.7552999 -0.7764964 -1.9098548 -2.50682 1.4861865 -0.881456 -1.4408388 2.0824192 -3.3017433 2.6252816 -4.34232 -0.71283585 -0.41143364 2.6985412 -2.5790536 3.042467 0.9160227 4.7990413 -1.7579986 0.25778037 2.950471 -1.7360901 3.067086 -1.8912094 -3.8811114 -2.551115 0.9907005 -1.1308948 0.14921522 -2.1193428 2.4341528 -0.20055564 0.35002598 -0.27172774 -2.7791421 0.77405024 2.800706 2.978186 0.66901475 2.489081 -2.4477623 -0.99043596 2.673602 -2.6726964 1.0345397 0.095516205 2.3587992 -4.4161105 1.2166846 -1.557567 -0.6221503 0.14067602 1.3161798 2.0989401 2.9518614 -0.29410428 0.2160705 -0.80913794 0.1798546 5.1961226 5.8555245 1.3901635 1.7845988 -2.2936277 1.0070515 -1.5962981 -4.506058 0.36951426 -2.292672 2.0817604 6.6435404 -1.9477863 1.7599936 0.17235172 4.197924 1.6557201 7.5857415 -1.1721278 4.480069 -4.10019 -0.7819773 -3.364922 -2.400099 0.18172908 5.1340156 2.0526152	5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-) is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid.
25240174	7.5717087 12.292666 5.763754 -18.117147 2.8746402 -11.400028 -9.335545 13.759924 -14.064929 10.069543 15.985076 -17.747683 6.3391767 -8.619378 -4.312673 -10.797215 0.13950253 16.875622 -22.765322 -2.68932 -10.471614 -5.8796535 2.942171 -30.98392 -6.7869663 17.121399 1.154992 23.151768 -15.551294 -14.270972 2.493264 -13.2204485 -4.354073 13.725868 19.255116 14.113599 -11.504957 33.6174 -4.1895723 17.774374 -4.56893 -21.769754 -2.35757 -8.094425 -25.006884 0.32719666 -6.480374 9.434198 -3.1780615 15.468618 18.806986 10.509661 15.253134 14.207326 11.186279 -18.68787 2.9800353 -3.8598847 0.87944037 -7.675206 -4.7401133 -26.600498 0.5553329 31.970589 14.626449 2.5823395 -0.50438684 -4.1841364 12.698591 -6.3602552 0.39670837 -4.2902584 -12.847059 14.660409 -5.9269934 2.067161 -4.8409305 16.737091 5.466199 4.6906323 -16.614492 -2.9457414 1.479775 18.859665 5.5572863 -0.122902215 7.432557 8.587044 30.959871 -17.994534 7.498622 15.699978 16.444393 -3.1020772 0.61068565 -3.749631 5.6515102 -1.205684 15.097289 17.211283 13.061223 10.321816 -12.589687 -1.9223489 -24.345474 13.333641 4.6879187 0.70097387 9.021794 23.122417 -10.598918 12.792538 -22.809963 -4.861376 0.8814248 1.0729327 -6.874885 10.860887 15.899779 22.868385 30.201193 7.4659634 -11.615579 -2.0726404 12.129535 -40.357723 18.972893 28.938648 3.0385394 19.187271 29.304695 -18.593904 -9.89473 11.210357 18.924583 -6.469208 10.204066 8.3154955 32.93893 2.1531816 -16.950806 2.7186637 0.13740289 11.184436 26.769917 -39.82057 -12.040621 26.666084 -21.897148 2.7944274 6.114462 0.016628847 -18.330034 6.9344015 -12.55748 9.163735 13.786616 26.65996 39.15041 -3.7554977 -28.536266 7.0629864 -13.483554 -18.928867 19.658346 2.515976 14.155094 25.27576 -13.754864 19.464891 11.878443 21.812593 -4.764153 4.798577 -6.2994843 -1.1676304 34.262344 12.219816 -30.611614 -30.431477 3.8567793 4.1407337 -11.95383 3.8676748 18.09544 11.843315 -6.29465 2.3514972 12.890704 22.061562 4.2918777 33.718075 -5.3397293 -1.9630622 0.13238376 2.979666 5.8820353 18.08069 13.294185 5.7390513 -17.25967 -1.4179051 8.403841 8.404383 4.7286 -18.445457 2.7708266 0.29436457 1.0263019 2.3533087 -13.010818 -1.1517849 14.946536 -24.909245 2.0917718 -3.8554416 -15.101454 -7.606226 24.101255 -8.340759 -8.945949 18.398497 -15.632496 13.185892 -47.041874 8.079973 -13.675569 1.2259 -16.647951 17.381922 4.1024375 5.677084 -12.953862 -14.757576 3.5008118 3.2139282 30.98477 -1.1582336 -12.874292 -0.49431562 -3.3706317 -6.3309946 8.685493 -6.488001 6.163028 8.838792 5.8336535 -4.9489026 -10.150054 22.272665 16.327538 -3.2547197 -3.991467 2.8175225 5.4772673 -8.573735 17.620167 -18.5449 -17.156164 -11.298468 6.1181393 -15.111431 -2.4328516 -11.84445 14.931906 0.077882946 1.4362671 -15.497951 19.376072 -8.799666 -13.825995 -10.196086 4.5125027 7.4257145 1.3295883 30.844326 -10.568065 -10.520048 19.590485 -10.972398 -14.511001 0.24275512 -8.829092 -5.4562783 21.741909 13.776104 5.3160625 -7.3880196 16.650797 15.7372675 21.245884 7.1743393 16.0343 -0.73259676 11.446648 -16.101334 14.614472 -0.96365523 8.924999 12.899991	1,2-dioleoyl-3-palmitoylglycerol is a triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It derives from a hexadecanoic acid and an oleic acid.
56927918	5.832776 11.124024 -4.7942014 -7.0683346 -1.5456486 -6.805858 -15.860005 4.419844 -3.3633792 4.2117186 13.104339 -12.874216 0.8553568 19.571579 6.0943356 -1.7744548 10.343691 2.6162436 -9.801045 7.8933463 -6.101625 -1.7496924 -7.2666545 -8.811472 -0.9248935 -0.6437603 -3.2044086 15.920247 -5.3338523 -6.5534935 2.72702 0.72810954 4.7196913 8.121651 2.8246756 4.5141473 3.2281072 6.0639243 -0.2921168 -4.851342 -4.2658353 3.8384817 8.275739 -7.60456 2.5622253 -4.8619084 12.98118 -9.301335 -0.27184743 4.454899 9.675277 -4.7984843 5.197867 5.1918035 -2.5173662 3.0230997 -6.2656612 -3.837266 -7.015385 0.7061589 1.5846936 -3.7715645 -6.012313 7.4587307 -2.098904 0.31470025 -2.2921934 1.8378084 -2.0849295 5.1397696 0.7395166 -1.1572382 -1.9147722 -3.2878041 -0.11047312 -3.0544176 -7.2308183 16.168045 16.2537 12.12139 2.210039 -5.948221 3.5062315 6.4071927 -1.0842968 -5.729457 1.7589409 -6.228027 18.821058 -8.53452 -2.4099014 -9.820662 -5.1585336 -0.25946394 -1.156967 6.503503 -1.797292 0.3340237 -9.263636 2.446508 -3.789598 -14.95229 -11.789477 -2.5923915 8.209785 4.1914973 -2.520481 -10.218764 0.15203753 6.8062944 -6.1500516 -1.2803079 -2.170668 -3.8473012 15.906046 -8.905852 2.3451588 1.1974261 5.766239 12.750332 4.019036 -0.012637749 -7.4613547 -1.168939 16.054003 -13.324456 13.621869 7.999672 -0.03573295 6.721902 4.834836 2.883408 -17.336674 2.7930977 14.714364 7.654578 0.7045758 -3.565257 6.042693 12.787291 -5.919445 -1.4490947 0.32224315 6.3046474 9.05715 -9.390999 -6.908299 5.1692595 -10.587887 3.277879 7.7819133 -5.696223 -17.748947 1.8103862 -2.0393767 -2.6915843 4.816009 2.2521832 2.0943315 -11.323481 -1.4637513 -1.5160165 -10.835722 -5.7402124 4.725438 -6.204995 14.325048 6.2940207 -3.322078 -4.500718 -2.110628 -1.610186 9.613965 -2.6830773 1.1990634 -2.724143 2.4463718 4.630449 -5.9558654 5.4341073 5.9287586 2.0928202 -9.968696 -4.091377 7.2324486 -0.0021669269 -9.505182 7.7128077 -2.6924028 2.2054803 13.858176 -2.9532597 0.23593208 -3.3454204 -8.3664255 -5.2105017 4.6488924 -4.0076556 0.57722235 0.35324612 7.5584264 -11.003526 1.9363501 5.107511 2.591846 7.782156 1.4936551 -3.2802978 8.527182 7.988941 -2.697406 10.41382 3.4042523 2.4534123 9.052636 3.311662 1.0183067 1.8012503 -5.32818 -1.8148155 9.310518 -18.219028 -12.108058 -7.9609923 -8.779947 -4.3229113 11.56188 -9.244996 5.992623 -4.512389 2.2536674 11.903447 8.42674 -6.1390643 -0.6175925 4.101442 -4.2919483 4.569917 1.0634866 -3.054246 0.8699415 -14.705914 -13.157714 2.682962 -7.7537436 -6.811643 9.583832 5.710462 -10.034682 -0.09677814 4.807757 11.175502 12.361757 -1.0719875 -6.488653 1.8586991 7.2790556 -6.730769 2.7583823 -14.924059 -4.3890343 -2.6915457 -11.121522 8.108393 -16.382275 -2.2692695 -5.031228 -0.89246744 3.0681744 8.486493 3.2323968 -3.602927 -0.1349093 17.093655 19.428398 -12.421245 3.469028 7.553311 -5.546901 -3.1117089 -16.988817 -11.894596 -8.299372 12.440488 5.0246444 -9.2832775 1.3886752 -1.3954679 9.548408 -0.37667653 2.042431 1.8558533 15.493797 -4.8730297 2.5447903 -11.6746235 2.0767066 -1.8453282 -1.0284387 8.205825	SB 224289(1+) is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SB 224289.
135563683	2.531234 4.652709 2.6880145 -8.085637 -0.10327609 -5.7442784 -2.8075721 5.6488233 -5.864157 4.064015 6.5759616 -6.8522577 2.2794142 -3.6894908 -1.7056501 -4.975825 -0.8158078 4.959736 -8.962048 0.26693138 -5.880649 -5.350211 -0.7224554 -12.208679 -2.7855825 7.260886 2.6095264 7.8559313 -5.520983 -6.918957 0.13240826 -6.6401105 -0.78420174 6.284679 7.427566 6.1936054 -3.7343771 12.024374 -1.5809389 8.970457 -2.0053663 -8.500526 -0.6457698 -1.4907231 -9.547445 1.5558499 -1.9167092 3.1609056 -2.6311996 6.043936 7.9406543 4.177346 6.2965484 6.2214456 4.9607663 -5.864329 2.1214209 -0.38508254 0.5237212 -3.1846814 -0.34300992 -8.908776 1.4623736 10.347874 3.8846035 1.807337 1.3233153 -1.0200372 3.5468187 -3.177782 1.3128563 -0.18760502 -5.8240285 3.4681504 -3.6572256 0.4375961 -2.1637962 4.069816 1.5692593 2.3253691 -7.2228684 -3.2632864 -0.0595508 7.065264 2.8087585 -1.4540118 1.1412008 3.801569 9.814621 -4.618711 1.9500748 5.4953785 4.640746 0.23234095 -0.50748885 -0.25956625 1.6373447 -0.21641606 2.471275 5.68891 4.9258046 3.5243964 -5.5821004 -2.112823 -7.048618 3.4329262 0.080363765 0.55479175 3.3681984 8.098329 -5.384386 2.967679 -8.720977 -1.2360647 1.2946231 -0.5138436 -2.009625 4.256505 5.881074 8.987144 11.251156 1.613614 -4.1994667 -0.9675064 4.916009 -13.978771 8.10069 12.093361 -0.15623826 6.777033 11.407726 -5.8308897 -4.7935314 4.6402364 7.1860156 -3.0845828 3.2832642 0.9873857 13.929752 0.16640544 -4.851419 0.6355804 1.3108132 6.261298 10.642882 -14.848033 -3.9271019 9.530561 -7.539325 0.615842 1.467661 -0.6019249 -7.872139 2.2967737 -3.7468855 2.3549745 5.9326806 8.245021 13.652264 -1.9277095 -11.543977 3.2774467 -4.478432 -7.674638 7.3868465 -1.5829941 5.959403 8.844716 -5.655164 6.342569 2.4548032 8.373699 -0.7055223 1.56248 -1.8048466 -0.8662652 12.977023 6.0591044 -10.604669 -12.498666 2.7885454 1.3632331 -5.375198 2.7192974 6.6865015 3.774142 -3.2798848 0.68402517 4.8901362 8.638716 3.6546981 12.739244 -1.3953418 -1.6883225 -1.3530526 2.3876283 2.8028288 6.3781867 4.624338 0.58462715 -6.43447 -0.6759074 3.6770015 3.8452625 0.54635584 -6.948009 1.9972483 0.7262151 1.8218725 1.1570277 -3.4200182 -0.3344396 4.8495283 -7.9252586 2.617779 -1.1209835 -7.262198 -3.6293433 7.4039083 -2.6117957 -2.3992333 7.1172256 -5.832904 4.781415 -17.05479 2.3463058 -4.550296 0.6394129 -7.0288234 6.4795265 0.56580436 2.0618763 -5.9052796 -4.439576 2.0091317 0.29555908 10.258074 -1.060132 -4.2526293 -0.23984848 0.18524039 -2.1549377 2.0674255 -2.5955846 3.4804237 2.28522 1.2576681 -1.1655805 -4.698729 8.401185 7.9902654 0.2721233 -1.4191443 3.4923627 0.6046264 -3.3687985 8.397214 -6.3281274 -5.2786007 -4.744198 2.7723517 -6.281852 -1.6111676 -3.1027834 4.0226607 0.94556415 1.9692605 -4.309121 9.064887 -3.9092665 -4.500214 -2.6607962 2.2719111 4.2337265 1.6072309 9.420177 -2.4991562 -2.5827565 4.854892 -4.215672 -6.0020766 1.0174632 -2.918117 -1.5650864 9.195247 4.18613 1.6242464 -1.33096 6.6403437 5.3095565 10.254941 1.5342278 6.1233854 -1.8407604 2.4479053 -6.51049 4.2568703 0.2700632 4.9612274 4.0967646	N-(9Z-octadecenoyl)-(2S)-hydroxyglycinate is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycine.
65482	-0.103024915 9.01083 -1.1703616 -3.8821537 3.6454415 -14.300262 -5.546405 7.000827 3.918125 4.75032 3.7911272 -14.18977 -4.0209484 7.934352 2.1706822 -3.01963 0.48527578 -3.2134032 -19.385494 6.5470834 -9.065534 -7.6945915 -11.650646 -5.5409064 -6.308029 2.8991914 -1.8702371 5.2908816 -0.29425532 -9.065342 3.1011455 1.1750376 3.618952 5.2086425 11.0796 0.79199487 -1.5730357 7.2517056 3.4106486 0.17398916 -6.6384254 0.13282868 -2.4517875 -1.1429021 -8.746181 -0.21257 0.053841025 2.981402 -0.66832703 8.235717 6.61735 -1.0968745 3.5210767 4.456405 6.3041587 -1.6491964 0.20301023 -1.5912901 -2.9685364 -5.923977 -1.1946664 -6.1204805 6.16584 5.239579 -6.7754393 1.8635573 2.981907 3.5451038 -1.6804937 2.4627905 0.99970067 1.9134977 -8.235533 0.60332066 -2.9484358 0.7165798 -6.6014166 7.547768 2.402164 6.1857986 -5.5773835 -4.4989176 1.1818454 7.453017 2.0979488 -1.6170653 6.5918274 2.6785195 6.6595607 -5.9283757 -2.1286566 -3.1422276 0.4588616 -0.23038116 -2.0449243 0.057301685 2.0364008 -0.27020282 -2.6402454 -0.23759547 2.9179509 1.7356029 -7.7096496 -0.41981187 4.0995836 -1.1831552 2.837748 1.5100952 0.25256953 5.930511 -5.9336224 -0.49791807 -4.2775936 -3.1733422 9.405155 -4.331442 2.4824772 4.035277 10.92942 8.54214 7.6608715 -0.9688601 -14.5066 -0.063295566 5.923044 -8.487026 15.910769 7.855507 -4.3663673 4.566189 6.372543 2.2389083 -8.243572 9.603066 15.792943 0.94227546 0.64821696 -1.4330473 13.846474 6.689312 0.20368089 -2.3413243 5.308635 7.8420534 14.074303 -7.7142324 -5.688085 12.44988 -12.304914 1.1644449 8.745984 -0.9243405 -13.525718 2.2319105 -2.469337 2.544481 12.701984 8.183901 9.411616 -4.6836934 -5.52546 -0.83536273 -9.621929 -5.7816043 2.5328097 -8.952915 19.880432 5.5278487 -2.1873655 -1.9832518 0.25131935 0.71057916 8.481531 -4.735241 2.3675315 -2.1196697 8.371923 2.0755944 -1.7229179 -3.3041906 0.5475142 -1.8489286 -3.1397512 -4.3765492 10.576749 0.17150892 -1.7716132 -3.5034263 2.60312 -1.2643158 12.241482 2.3530905 -0.45805067 -2.9592524 -4.5010138 3.2942247 -2.8443391 -2.1372979 1.427307 -2.8004632 0.21001327 -4.2128143 4.7508707 6.646837 3.188547 0.5280421 2.4985292 -5.474525 7.024343 5.309437 2.7641582 3.9954271 -0.617139 5.930308 0.27287582 8.063755 0.65151864 4.4564867 2.5746942 -3.6001697 -0.83346045 -11.175238 -5.3381543 3.5635183 -10.54242 -5.202132 -4.544308 -3.7822595 0.268755 -0.5807378 -1.1949987 6.172303 -2.2328987 -1.6454675 0.09588615 2.3609397 8.923059 -0.3204365 -1.2006096 -3.673607 0.3402818 -5.7831507 -4.031234 0.018885776 4.5637712 -1.1526979 0.1027331 -5.1451607 -3.5123277 -2.786737 7.001497 5.435359 1.5605245 2.6171634 -0.11933322 6.646865 1.8521101 -12.9869585 -2.8219848 -1.4463692 -4.3948474 -4.866202 0.10377079 3.2357044 1.5246906 -1.2173252 4.0146084 3.357509 3.0996284 0.3274436 -1.3751321 2.5073404 3.9693508 1.4539354 13.416125 0.8583122 2.9504437 -3.1103525 -0.6484745 0.53183687 -1.6692288 -5.047124 1.0359678 0.42743078 6.4101014 -7.78226 -1.5859479 -3.56128 4.360036 -3.6436305 7.0902305 -1.4948978 8.898469 -4.7174706 -0.56002724 -9.745424 0.663884 1.4092546 0.5335328 2.687429	Sinefungin is an adenosine that is the the delta-(5'-adenosyl) derivative of ornithine. It has a role as an antifungal agent and an antimicrobial agent. It is a member of adenosines and a non-proteinogenic alpha-amino acid. It derives from a L-ornithine.
5353376	0.48018575 6.3665137 -0.9088978 -6.3412533 2.0876915 -7.393093 -7.201248 5.429594 -6.857915 3.188252 8.391483 -7.6294284 4.0588202 3.4898252 3.2076666 -3.9227047 2.5752225 1.8225851 -8.832861 4.719803 -5.7927966 -3.9720626 0.23638196 -10.953984 0.0987649 -0.41885707 2.5497952 8.63178 -4.9650793 -6.791708 -1.3218075 -3.0903664 1.7253478 4.058956 2.6280062 6.8592534 3.492493 5.585481 0.6233656 4.064057 -3.5136178 0.7162295 2.5469983 -4.668642 -4.0235405 -1.3504804 5.638114 -2.4879758 -2.5079503 3.7654188 8.364581 2.6122367 1.6572202 4.380215 -1.7325064 -3.3318114 -1.8084221 -3.4514992 -2.254866 -0.79439044 -0.89964706 -1.3509142 -0.13288285 4.544221 -0.37628788 5.070371 -0.86408806 -0.18092358 0.79884136 -0.15037325 1.867814 1.3822138 -5.194254 1.698875 -3.7107089 -1.2973727 -5.854359 6.2522745 5.9783835 8.053175 -0.64554787 -3.9188375 1.0972232 3.3480873 -0.63760185 -2.408371 -1.8302907 -1.9500281 7.7879014 -3.0180173 -0.3385577 -3.1403973 1.1688787 2.2715056 0.80369896 -0.5894819 1.6005551 -2.163135 -6.8468213 1.8194178 0.13894047 -1.6228697 -5.6692333 -2.4363272 0.7577722 2.5647695 0.60393435 -5.314866 1.6867713 3.4841013 -3.415014 -3.1763256 -7.355627 -3.9944267 4.5702195 -3.451279 3.953154 5.268108 2.0156898 7.957227 4.322881 -1.8553547 -3.784042 -2.4086046 8.547339 -8.568949 6.4394937 7.749066 -0.14207694 1.9419374 7.5766926 -0.91142327 -8.8330345 3.9511049 5.7925844 2.105084 -2.4039326 -5.7894807 6.0640554 5.936931 -1.615204 0.45903414 -0.36692744 3.2490942 10.395382 -11.42346 -3.9154952 4.3965745 -6.5470967 2.141016 7.316607 -5.001817 -9.973356 2.443544 -1.4738605 -0.7738656 3.0909395 1.6869136 4.999278 -7.1056943 -4.9087977 -0.07021546 -3.4904854 -4.045856 7.8363256 -2.533021 9.461403 6.3342676 -5.264888 -2.1717985 0.3197955 3.0729325 5.2109556 0.63486224 1.7343673 -2.3162773 8.140031 0.99812263 -8.491009 -3.4772823 8.850352 -1.9632474 -6.9437914 -0.06382036 4.7503343 1.7232206 -7.598464 1.4402958 -1.9293975 1.4962877 7.588293 1.0315609 0.2224693 -2.126973 -3.431239 -0.43203148 5.349892 1.8197033 2.0699852 -0.48768947 -2.136364 -8.042082 1.1651375 3.8488305 -0.7761214 -0.83214355 2.387867 -2.8379924 6.945721 2.819872 -3.024511 6.7258296 4.78542 -1.5338403 6.163444 0.30856478 -5.3097215 -0.8705418 1.4502206 -3.6322792 0.9903184 -2.2207165 -10.572427 -0.11546551 -9.8484535 3.8851788 3.8346913 -0.82888174 -0.9494876 -1.0257301 1.0699419 9.530369 -0.40068018 -4.546982 -2.5344677 -0.08170265 0.1882751 -1.0002551 -1.4363275 -0.5530537 -0.11903678 -3.7731423 -1.2016068 -0.27649024 0.3168534 -2.1806178 2.9582307 0.12408599 -5.9164686 4.1572876 4.0994825 5.7728763 2.5397327 -0.82919043 -4.546089 -1.699643 6.9715576 -4.3965263 -0.34873977 -7.7734985 0.07136199 -4.9649796 -6.347981 0.32282898 -5.121819 0.40331036 1.4448019 0.17305443 3.42499 2.0391903 0.89968675 -2.690292 2.4670568 8.321339 6.507777 -2.4876077 1.3543067 5.634158 2.2250717 -0.26124305 -9.080869 -4.7760544 -3.4909866 5.966366 4.975014 -0.68500674 5.439744 -1.4342232 4.9672685 0.9491809 4.364483 0.86687195 5.8095584 -2.1732886 1.9546828 -5.667038 3.067962 0.39833984 1.7981203 6.2007437	N-(p-amylcinnamoyl)anthranilic acid is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor and a TRP channel blocker. It is an amidobenzoic acid, a member of cinnamamides and a secondary carboxamide.
129626721	-2.0262506 10.175983 4.17194 -1.9590349 1.732918 -24.527388 0.048998937 -0.084035695 13.997022 5.4970813 0.5169402 -6.709705 -12.009432 10.687814 6.0243254 -3.5042937 6.92194 -8.517801 -32.984257 13.981942 -7.522087 -18.411785 -13.061613 -8.353805 -13.294937 3.1509435 0.8228963 11.557222 0.6345115 -7.9644847 3.915271 -3.0989919 2.338321 12.101803 23.433979 -0.23524769 -7.990435 16.958122 1.1833056 0.12126156 -12.888559 4.447945 -3.4716113 -0.68920684 -5.0992365 -3.044063 -2.3827636 8.105737 0.8980835 27.130468 9.496582 -4.647687 12.873632 1.4411578 18.693565 -0.6422351 -4.447554 9.43099 -5.7015886 -4.143208 2.620027 -10.355595 1.1698108 11.654972 -6.1503515 -0.57281786 5.2682495 4.2896314 0.8353497 -8.103577 -0.43636343 5.7169085 -13.396609 8.159345 -0.3113307 -7.5521884 -22.236364 16.7373 -0.9336671 6.2204046 -14.516121 -7.990499 -5.331163 5.7487974 7.141424 -3.4941678 10.275066 2.9490287 14.523476 -6.240035 -2.719295 1.5711212 0.07773605 3.1034913 -3.0536716 -7.2818108 10.161964 2.9236286 3.6780305 -2.9264805 12.975655 -0.8395283 -16.15667 -0.7785565 8.94055 7.4863863 0.73886216 -2.3377528 2.0782657 8.892703 -9.724737 8.362202 1.5996197 -2.6756382 19.16002 -11.473067 -4.605068 6.982488 13.825683 10.676523 13.376945 5.8399296 -15.006653 -4.044844 7.431429 -29.718002 22.386545 10.708429 -14.656597 11.927595 3.6389716 1.0960757 -15.322651 22.215242 27.069721 6.7296996 7.139737 -1.7939496 20.81844 17.716185 -12.520671 0.18905061 2.3254747 5.04642 28.518133 -13.460271 -11.0303335 23.030775 -18.69491 3.4321795 12.034647 6.115419 -11.84274 5.295047 -2.9598892 9.938152 23.9311 14.865706 27.317442 -6.132504 -24.992409 2.0990627 -11.071567 -2.5906637 9.110469 -3.0745316 36.144295 12.829351 -15.600168 2.0590718 12.785301 17.208334 8.427838 -1.9477404 -4.5383196 -0.9248445 17.610214 16.705397 -7.61334 -7.1561847 -12.278763 3.4669664 -13.556918 -1.2013085 3.6102438 -3.7247045 1.9505383 -8.209595 5.5111647 0.75839776 8.863003 9.947655 2.7665598 7.7536354 2.006052 7.760532 2.4919543 2.0627022 4.3782372 3.8489072 -1.3021783 -2.2054505 8.16018 18.791712 7.5041337 -2.756108 -3.7883406 2.5163975 -0.8541779 10.993679 0.15881065 -5.4403234 -9.133226 -9.686405 -7.0939126 10.695954 -3.3690388 0.4449162 6.9217997 -7.1716523 -3.3233213 -0.982947 -0.9993476 12.274798 -9.7262535 -11.685009 -13.406758 3.6670606 5.448325 7.043845 1.281573 5.2661924 2.021662 -0.01823704 -2.686641 3.4875865 16.95655 -0.91562486 -18.174503 -7.287765 -4.0608625 -0.9562185 0.74865997 -2.4696903 11.233315 2.7175426 2.8842824 -8.901075 -3.050809 -2.5864935 4.7634096 3.14245 -7.3972087 7.1774163 8.107313 9.566939 0.016228482 -20.873682 -8.182586 4.6187754 -9.273961 -8.213254 2.130607 -3.578822 5.083306 -5.5571985 7.131094 5.0541673 12.058791 -2.9757915 -0.83577496 -1.0114744 2.282893 1.2607191 19.16388 16.965752 -2.8997674 -10.260917 9.4878 6.9167366 -1.4895252 -5.961492 -0.30365366 0.5499592 13.835539 -10.768761 -5.3691134 -5.6464815 15.100214 4.1615252 6.9710436 -5.832418 22.927444 -2.7526808 6.5547743 -20.047392 -2.9117932 -5.2781663 8.912614 6.7151346	Beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp4Ac2Me-(1->3)-beta-D-GlcpO[CH2]5NH2 is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
50909806	-8.782399 18.751366 9.1219635 -1.8051549 1.298775 -53.56555 6.8673134 -2.8588424 32.945965 11.56382 -1.9771006 -12.384126 -28.389477 20.97508 15.304226 -6.1517577 16.132755 -24.345732 -66.72157 30.71849 -16.883324 -42.55587 -29.708597 -11.736145 -25.106226 6.6941295 5.3121877 17.26825 5.406496 -16.672443 7.339573 -4.872659 6.9798713 23.964794 48.101074 -1.0949914 -14.23512 28.049692 4.663857 -0.18775088 -30.096169 11.248664 -6.298182 1.6811379 -7.482919 -1.8871027 -3.43902 18.315517 -1.3587052 58.206837 19.25556 -9.055615 28.203264 2.0957134 43.42608 1.9279373 -11.977512 27.825016 -10.976733 -4.233441 11.613257 -19.453985 2.215558 15.670088 -17.074045 -0.12783647 12.314656 12.662463 -1.4995596 -21.625448 0.86619675 11.704531 -30.663448 12.86191 0.22006243 -19.113499 -48.40841 30.893326 -1.1770811 8.26553 -28.606426 -18.341812 -14.341771 8.911102 15.703714 -7.0515275 23.602468 5.2075677 21.18004 -9.678709 -5.0326967 -0.40738904 -1.7786189 9.033252 -6.1481314 -12.924651 22.385708 8.400549 3.136171 -11.252746 27.36174 -4.7238865 -36.591988 -0.7761607 27.06311 12.527254 -4.0792427 1.8421438 2.9608617 13.835147 -21.296095 17.911125 10.677031 -5.0215297 39.84609 -26.672039 -10.284096 14.949153 28.284256 20.940716 25.028423 10.02925 -29.301546 -10.349774 18.211868 -54.88294 46.165188 20.841278 -35.88859 21.649584 -0.7693134 10.303463 -35.353504 46.601852 57.98643 12.804489 13.3978 -10.333083 41.06928 38.65662 -22.925968 -1.3139204 8.729382 10.724801 58.079865 -18.682474 -21.192972 43.96861 -35.582844 5.2671323 23.151937 12.024864 -25.607555 11.635029 -0.80294394 14.127341 50.25492 25.961687 53.092796 -13.398197 -50.006546 4.2443113 -22.970049 -0.17830819 15.465016 -6.36769 75.815544 22.245682 -31.079205 -1.4377252 23.068104 32.41697 20.354734 -4.323867 -9.304168 1.0758456 32.693157 34.043716 -8.547624 -5.784428 -30.6076 6.163835 -27.0614 0.19584456 1.5853007 -11.640585 6.499742 -20.86142 9.800637 -2.529442 17.077509 14.861619 7.5469637 18.800306 4.2100143 17.697332 4.635395 1.9299725 6.2814007 6.672822 3.3240583 -3.6348183 15.308186 38.187595 14.340074 -1.6570214 -7.189218 2.7243166 -1.4043515 21.37919 5.3677034 -8.272972 -21.141645 -11.501581 -14.90559 23.06922 -3.7621138 1.2656363 10.92584 -16.067162 -6.3229446 -3.2441275 -0.5614808 25.189844 -11.25565 -26.625326 -26.733824 8.500984 13.294833 13.110936 0.21697555 7.285664 8.074111 3.7950532 -7.213789 3.7102098 28.92779 -2.8360279 -38.390385 -17.661999 -9.371637 -2.974198 -2.3649635 -6.5493317 23.097422 7.308275 5.7252727 -19.62019 -6.7359395 -8.638058 9.867094 8.865329 -18.210514 17.83238 17.6365 23.400951 0.5522302 -39.51806 -16.597992 12.653076 -21.32526 -15.308488 5.536861 -4.045004 5.445893 -9.865753 18.604218 15.138227 28.164364 -5.092899 3.2313206 -1.2463073 3.3140028 2.2787342 40.891235 36.019283 -5.250042 -17.952526 19.563719 18.060108 -0.2943818 -8.582388 7.0346704 3.0541437 25.815193 -24.035822 -17.093302 -12.170192 33.8328 9.3540945 11.950306 -17.012129 46.873905 -5.7225847 10.465987 -40.711327 -7.37737 -11.566208 21.339077 9.442778	Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is a glucosamine oligosaccharide and a heptasaccharide derivative.
6971017	0.043866143 0.3576489 0.5932686 -1.8785919 -1.7430669 -2.5568447 -0.08486706 1.1894336 -0.28018516 1.4193997 1.0842421 -1.0290471 0.17917815 -1.3606505 -0.60860485 -1.6765022 0.55956036 -0.6959102 -2.1925757 0.434294 -1.2561927 -2.9776068 -1.320096 -2.6220486 -0.3192674 0.4400944 1.3645409 2.3586535 -0.45232874 -2.6995707 -1.4093893 -2.397867 0.20584892 1.2595723 0.92454237 1.6082085 -0.2704705 2.7411668 0.672853 3.0983396 -0.9187522 0.1803515 0.46084318 -0.4615469 -1.5965528 0.9072752 0.08333239 -0.019969434 -0.534196 1.2711449 2.619089 0.12284212 1.3984869 2.3607378 1.7727182 0.29378045 0.8265205 -1.13022 -0.15426293 -0.4648726 0.42909002 -0.9671313 0.10044739 0.8007634 -1.6114055 1.0583607 1.4507543 -0.3181881 1.3052714 0.1759899 1.9657133 1.467077 -2.6367493 -0.58586735 -1.7773582 -0.8270378 -2.2027 -0.046216957 0.3934881 0.9284401 -1.529213 -2.2098708 -1.1508006 0.9055034 1.7813869 -0.87111247 -1.016425 1.4301336 0.083254784 0.1842822 -0.8980355 1.2511934 0.2543404 1.7148384 -1.2275312 0.47544104 1.2032298 -0.8523301 -0.470668 -0.78532535 1.3015076 -0.99520195 -1.5297152 -1.560434 -2.207446 -0.3729743 -1.0502369 -1.2959863 0.52243185 1.5146163 -0.6351707 -0.4259507 -2.6429412 0.11923474 0.78494215 -0.06763347 1.183085 0.80993915 0.34656864 1.5295796 1.588481 -0.72194886 -0.10205077 -1.2147974 -0.20426503 -2.093326 2.3958519 2.2242265 0.09075204 1.0845538 2.0301893 -0.42846227 -2.7406032 1.8849187 1.6777743 0.9069507 -0.014908992 0.09642987 5.034669 1.2080765 -0.6865397 -0.55452275 -1.2632157 2.3811686 2.634636 -3.7879043 -0.2167008 1.3081324 -0.40092662 0.4600327 -0.18821856 0.018931534 -2.6057947 -0.12351018 0.42793342 0.05383533 2.225188 1.0004264 2.3366487 -0.80275536 -3.8091333 0.93912864 -0.09685552 -2.481185 0.15040968 -2.336636 1.7230275 2.1115756 -2.4073737 1.2830149 0.23899432 1.7848899 1.1967254 1.1493528 0.017449327 -0.52760607 2.7011533 2.760281 -0.37042895 -2.313961 2.0098696 -0.4096863 -2.2901843 0.90381813 0.5883524 0.08984714 -2.6470628 1.3287094 0.16082662 1.1889632 2.3728118 2.7404623 1.008521 -0.14170289 -1.5929656 0.13860296 2.076722 1.3507737 0.35911041 -0.5070556 -3.1221454 -0.59221256 0.56501716 2.2987666 -1.0249851 -0.9031139 1.409757 0.586662 0.72487706 1.3514395 -0.40331358 -0.5141936 0.19057569 -1.2645953 1.8928163 -0.064239465 -1.8544298 -1.7895111 1.1052973 1.0290748 0.055772334 2.4639027 -2.2941577 1.8062783 -2.6902375 0.5410877 0.13935369 1.5637349 -1.8012064 0.13809435 0.5172302 0.9070728 -2.0722406 -1.3132007 0.87326294 0.38887432 1.6657653 -1.1793368 -1.4715397 -0.36967835 1.5060804 1.1066699 -0.84713465 -0.6653049 0.86016876 -1.414214 0.27701166 1.1277461 -1.503081 -0.2750318 2.4848769 0.80440557 -0.797328 0.25946194 -0.597054 -0.31733486 1.7283031 -0.6812315 0.19026968 -1.547553 0.9201331 -2.6769829 0.5249616 -0.71648604 -0.33716506 1.4611361 0.07920709 0.28214106 1.3147769 -1.3330361 -1.2251801 0.36501798 2.879258 3.3308017 0.8556022 0.0506424 -0.16045697 -0.584062 -1.1369028 -0.4070999 -2.6538765 0.93509364 -0.21942702 -1.2302998 1.1281747 -0.7012468 1.315461 -0.43575257 1.3737944 -0.4148667 4.3413577 0.28506476 1.2276748 -1.1344943 -0.35560137 -2.5673976 0.5002422 0.07245735 2.2564423 1.6431508	Acetoacetate is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of an acetoacetic acid.
3032536	0.5547246 0.4647939 0.11627914 -0.24164264 0.48179194 0.83798325 -0.46517986 -0.1423128 -0.53116333 0.24224244 1.0801343 -0.86527073 -0.9177784 1.0064235 0.64762044 -0.6302556 0.14388764 0.09326557 -0.72707415 0.31678498 -0.10081595 0.2706872 -0.039701566 0.7237142 0.55570763 0.40294528 -0.9748524 -0.27355498 0.13443768 -0.7472103 0.36937982 -0.7206553 0.14350086 -0.036276214 0.31867987 -1.0495048 -0.15613298 0.9720855 0.13785754 -0.0037167221 -0.7073272 -0.14346665 -0.7798606 -0.3323089 0.2239415 0.6528506 0.6121781 -0.69850767 -0.15338859 -0.093374126 0.17472881 -0.28997874 0.34415236 -0.17526217 0.41565433 0.4056836 -0.6274229 -0.030242316 -0.68711317 0.118283555 0.60196584 -0.31533533 0.109000556 -0.01846651 0.1880249 0.22909193 -0.20914002 0.4211227 -0.5712247 0.3878836 -0.3093277 -0.3827588 -0.46109605 -0.09878916 0.23812875 -0.21404347 0.053075217 0.17785153 0.6156461 0.2283615 0.1663284 -0.3200449 -0.890831 0.33894742 -0.20265791 -0.56273425 0.17344499 0.22934242 0.45792556 0.5975151 0.21324545 -0.9017664 -0.31689474 -0.15941831 -0.32627258 0.52010626 0.45589858 0.24903506 0.27456552 -0.16507062 0.6002012 -0.5001211 -0.39711773 0.24763948 -0.17638537 -0.26767224 0.41176933 -0.026117818 0.7383175 -0.1874573 -0.6623554 0.67212045 0.3842438 0.4057936 0.9941563 0.42402142 0.16568652 -0.9951994 -0.48389632 0.18194008 0.6583266 -0.47741455 -0.30688 0.18641114 0.02495728 -0.39902008 0.44498163 0.29984707 0.19079387 0.46011868 -0.41274267 -0.19745493 0.05505442 -0.09100926 -0.16327345 0.04406351 0.8295752 -0.3214717 -0.11566715 -0.46388063 -0.59415364 0.09111968 0.2959731 -0.51733834 0.23113585 0.7090097 0.2640782 0.19665712 -0.1678221 -0.036476832 0.19530058 -0.2108501 -0.916664 -0.47183216 -0.94573903 0.44591278 0.2285533 0.09201824 -0.10258997 0.15455583 0.8478918 0.049405277 -0.22998592 -0.17405167 0.6689988 -0.015573233 0.339199 0.22840384 0.11449765 0.33808896 0.6148224 0.38277268 0.043630593 0.46206373 0.10208321 0.5713611 0.33506244 -0.115917236 -0.062386062 -0.4698953 -0.27259386 0.012172103 -0.019969484 -1.0586762 0.045268923 -0.22059695 -0.9211708 0.7238139 0.6405661 0.13123195 0.8328972 1.039971 -0.43286657 0.2957439 -0.69648457 -0.5905756 0.40552446 0.11525156 -0.109440625 0.22048646 -0.10649481 -0.74739325 0.3264253 0.5444892 0.12172978 -0.25177413 -0.008109868 0.46765518 0.54927695 0.99921596 -0.79261583 0.38882762 0.23692618 0.09329195 0.0101333335 0.08200744 -0.08509541 0.64702094 0.13506874 0.1079357 0.07428054 -1.0744605 0.13440171 -0.67424285 -0.15795743 -0.42998534 0.32473612 -0.84457123 0.50933164 0.062107798 0.885304 0.7087603 0.05087067 0.45999974 0.09163785 0.19433177 0.16053718 0.49537057 -0.11176308 0.048669055 0.8031125 -0.93876445 -0.6398316 0.141529 -0.355254 -0.22172599 0.3990159 0.3840549 -0.45463473 -0.23984993 -0.30980363 0.9078259 0.5764202 1.0383029 0.41967833 0.60087186 0.09386249 -0.105266795 0.20679677 -0.6992811 0.42578653 0.24708828 0.3669228 0.076445125 0.3514254 -0.1090306 -1.0348036 -0.2238178 0.11475408 0.58505416 0.42522955 -0.34470242 0.36953962 0.9286041 0.49755716 -0.6778202 0.3567474 0.10549901 -0.3060758 -0.16088468 0.07368456 -0.860276 -0.60274774 0.41381326 0.67952293 -0.13014856 0.50962865 -0.47691578 -0.3645142 0.05169551 0.38329673 -0.42370844 0.47557214 -1.0881197 0.16257873 -0.548743 -0.77305305 -0.09164441 0.46007913 -0.44708425	Cobalt dichloride is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is chloride. It is used as an indicator for water in desiccants. It has a role as a two-colour indicator, an allergen, a calcium channel blocker and a sensitiser. It is a cobalt salt and an inorganic chloride. It contains a cobalt(2+).
126456549	1.3318125 14.735961 -10.017608 -5.1348577 -11.18612 0.016428351 -8.932607 5.8871217 -1.9219096 1.0696144 6.058355 -12.373976 12.872255 31.31667 2.3139 -8.336235 14.944065 2.814519 -20.187962 5.522248 -3.4589634 -5.9856706 -1.9600997 -13.815626 -8.235225 -2.5898652 2.5892434 14.531243 -9.481337 -7.5103354 -5.690154 -0.7633704 5.459772 11.846636 10.263645 14.148009 2.1636677 8.76415 -1.6248946 1.9488765 4.526696 -6.3621645 0.64025116 -15.49245 -7.3634024 -1.811387 3.6157014 -1.7790792 2.0469553 0.49114376 11.402096 -3.289415 6.882766 16.360064 -0.3413455 -1.2715815 -1.63274 -9.07551 -2.8935523 0.004963722 -0.9087187 -1.4908631 -6.6713433 12.727442 -2.046265 3.2577424 -0.2606758 10.846503 4.4279523 -7.6667867 12.312289 6.266641 -13.817809 -9.6867695 -3.1193285 -3.4865463 -13.677791 16.557709 20.672117 18.293472 3.409672 -10.564214 8.990024 13.386032 -0.775625 0.8500529 0.13885292 -0.8036417 10.310116 -11.853017 -11.031952 4.6240964 9.410123 -1.2996806 -6.3729916 8.418569 3.113574 0.72766614 -5.2212286 2.8977363 4.625833 -17.535767 -17.153444 -7.6681185 0.20304501 2.783161 7.4035187 -5.2324257 3.9150312 1.1111435 -3.4601533 -2.4502196 -17.230547 -11.080764 0.39221323 -3.2361426 1.7220497 -4.448039 4.9901853 15.164924 10.935723 -3.282519 -11.334029 -7.262851 11.028511 -18.032858 14.427105 -0.92211246 0.25717854 8.721709 12.11476 -12.204029 -16.88356 -4.2435765 22.010109 0.9814804 3.5725749 -0.16222817 20.428984 17.54117 -5.9045105 -5.8198094 -3.2039294 12.359844 12.792529 -10.972798 -5.5903354 8.163996 -12.334159 1.326066 2.2542818 -2.6758103 -40.413616 4.7995925 0.044923678 -8.447024 8.22716 12.6779585 8.7101965 -14.994917 -5.1041164 11.986414 -7.2587175 -7.399895 9.59282 -2.7933078 6.4758296 12.29423 1.9475653 0.215435 -6.1946383 3.815517 6.0307965 -6.066667 2.1145654 -2.3947861 13.189154 2.8354776 5.6001062 9.886994 7.49111 -5.9516115 -6.980676 -9.088212 10.409381 -13.434538 -21.878796 9.193875 7.020741 0.36866435 19.78945 14.035159 -0.39209455 -7.154112 -5.2933865 4.3942714 8.751456 -7.7827067 4.7183056 -1.2584183 -3.2747304 -8.833702 5.6203003 4.603467 -6.402025 0.9692645 2.0563133 -15.107201 12.938794 0.23474818 4.036691 20.257563 11.899734 -1.1573131 15.140339 -5.3704915 4.7587347 1.9805032 5.5864973 -0.047177006 -0.1301237 -7.9326425 -10.897275 4.390874 -22.612038 -2.4387078 10.384407 -11.659759 1.6105394 -10.939052 2.470816 9.610895 8.82945 -14.960223 4.364309 -4.3519034 7.9501476 -2.3427057 4.4511504 -3.495201 5.3932023 -9.963846 -6.175681 -7.1805058 -1.5447909 -3.9046993 5.4404035 3.266288 -1.3404529 4.64067 10.997421 6.8206406 -0.31189328 2.9144673 -0.16124424 -1.4655502 16.48565 -8.60544 -3.6352808 -15.121496 2.6879733 -11.54735 -13.890958 0.8923496 -17.741423 9.990533 8.014999 -1.5125021 1.2689283 3.295205 -4.4433455 2.6427047 9.041191 13.335221 -2.493086 -4.0963073 7.1215806 16.478931 2.639024 -12.831513 -21.737837 -3.8757355 -11.4587965 5.605603 6.9807625 -5.3112497 -3.2698302 0.8002817 13.542086 -3.1823585 1.7204006 3.37702 14.229751 -3.0994465 2.6010597 -3.7551045 5.974199 3.7429588 0.5678634 6.3911796	Biliverdin beta is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin beta(2-).
22348481	1.6770482 2.0282829 -2.1714673 1.3181632 -0.54981047 -1.8615429 0.3231187 0.0116203725 0.82718575 2.4073112 4.0794163 -3.6257908 -2.4246378 1.665314 0.23110801 -4.7500997 -1.6472795 -1.7247088 -3.0601099 2.3825855 -3.9227176 1.941484 -1.3896469 0.9855346 -0.45931637 -0.5491215 0.010890812 -0.71647495 -2.6361387 -0.30907112 -2.1794095 -1.6202518 -0.2842499 2.2670233 0.6557789 -0.12260884 -0.8807238 3.238391 -0.57252514 3.0632503 -1.5098912 -2.3269339 -1.6769931 1.6825674 -0.24445377 1.4062971 4.620551 -5.319143 -4.023108 -0.7306818 2.6035247 1.4169571 4.3492484 3.4046273 1.567969 3.577819 -1.598356 1.0133978 -3.5526252 -1.467636 5.1657434 -0.9774874 -0.6378899 -0.6544221 -2.2231455 0.8966817 1.7675008 4.7179523 -1.2204775 0.5677652 1.5517204 -3.3076966 -2.2806664 -1.7509415 0.31708035 -3.165343 -0.55429596 0.634153 6.1956024 3.8664784 0.88375425 -3.5258732 -4.7021036 1.8065504 -1.6450329 -3.3213184 -0.43133375 4.382382 2.7090752 2.6945891 -0.70262396 -1.2456974 -4.4914427 0.5330244 -3.6971116 2.8717816 6.0145497 -1.5881976 0.038508087 1.8507221 0.9300877 -1.2436826 -4.8625803 1.6285311 -0.6638398 -1.6646603 0.067332774 0.9310037 2.1778324 -1.7839935 -5.6256704 2.3956985 4.5873713 -0.65730464 3.764239 1.6195159 -0.41335607 -3.1751595 -2.038538 2.1579344 4.432949 -1.9410839 -4.456352 -2.26811 -0.61724496 0.589622 2.718667 -0.86698616 -0.07182363 1.6341422 0.340278 0.10008061 0.3589853 -0.011395216 0.4752385 -1.0442935 6.8456764 -1.2282815 0.81245744 -0.0067246556 -2.3962884 -0.35880667 -0.18256347 -1.0115671 3.7032006 2.1130605 -1.8294587 3.0486639 1.5086417 -0.4205163 2.5294652 -2.955212 -0.6670952 -2.2848463 -0.5587786 1.7913957 3.197289 -0.5702461 -1.5267206 3.462863 0.60196227 -0.029677957 -4.0698814 2.8433878 2.1187668 -3.8615215 2.8996246 0.15234664 -2.8118284 -0.582814 2.2220159 -0.23715289 2.668957 0.32881337 0.38547394 0.6675727 3.568635 4.357346 1.704535 -1.554113 -0.17128466 3.698642 -0.7161503 -2.8339605 -0.2650561 0.9559994 -1.278296 2.2436008 5.4259133 0.23350477 3.0280304 4.43581 1.2225858 3.3128016 -3.6862266 -0.6194187 4.381272 0.027909324 -0.048353106 0.7171103 -2.0992465 -5.407455 3.8282688 5.2488203 1.042505 1.3212329 1.180602 2.0330496 3.1580236 6.088774 -3.5021136 1.9660878 -0.80321884 0.8827144 1.6275239 -0.9237219 -0.48446786 -0.11371675 -1.2856109 -0.2738321 -1.5373918 -5.82255 -0.82444525 3.2628307 -0.82061934 -5.638081 0.9641509 -1.1851671 3.311557 -0.5092691 3.2726488 5.2014165 0.9891591 4.622813 1.201416 1.2406691 1.036163 0.68581676 -0.34493107 0.10990289 2.7848861 -4.083935 -4.035017 1.5203992 -0.5007443 -0.9590745 3.8148532 0.33279607 -2.9325109 -2.041269 0.26239786 2.1341255 2.2788692 3.7166495 -1.9732726 0.6015307 0.20473087 -3.3747513 3.41597 0.8672817 2.4603872 -0.30537605 3.188309 1.3153543 0.6437853 -2.3105102 -0.15379906 1.1564106 1.7627946 2.8538058 3.0024977 0.68884295 2.8411064 4.6268654 6.0304193 -2.1662307 4.0343738 -0.6855966 -0.31968975 -0.8179891 -2.133252 -4.456883 -5.6473145 3.0664346 6.7964115 -6.482146 1.3928142 -0.7058501 0.6491289 0.6084553 6.576087 -5.5230827 6.045131 -3.2827423 -0.7661988 -4.9003386 -3.7622476 2.235655 6.4462147 -1.2754703	Copper(II) sulfate hexahydrate is a hydrate that is the hexahydrate form of copper(2+) sulfate. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
440283	-2.4472358 -0.2437959 -1.4801337 -1.8104416 -1.336333 -4.8616076 -0.52320004 4.1608334 -1.045485 1.8858311 0.35710725 -5.3572817 0.33939 4.139327 2.8601346 0.1315198 3.7318861 -0.32835776 -8.25821 1.7295693 -4.7163033 -3.8804665 0.028421536 -6.0755587 0.5055931 0.63060534 -0.7565839 6.0336323 -1.1224023 -2.0398216 -1.8004577 -2.0554626 3.9061983 2.7852824 0.5803239 2.8669872 -0.89076865 2.629143 1.433703 1.940021 -1.7578473 -1.3508173 -2.0343335 -4.482733 -1.0470454 -0.15178195 4.0948625 -1.2639785 -0.29951197 4.221615 3.8805854 -0.5188303 2.9411373 5.959339 0.78329265 1.1467873 -3.3307874 -2.3947709 -0.8853521 -1.4565562 -1.8077141 -1.1411669 -0.23544908 -0.44469333 -1.4575287 1.1444664 1.6890419 -0.7989522 -0.2848521 4.5435586 3.1361246 1.1226468 -2.2100537 0.5565188 -2.148617 -3.092642 -2.2926302 1.5525028 6.806512 2.796165 -0.3154465 -4.2481146 -1.2664738 0.5884752 1.6976163 -2.558072 -0.17357953 0.9524534 4.0458994 -1.2231059 0.82422954 -2.3093119 -0.3226727 -0.42536288 -0.16615757 2.0843935 0.9456072 -2.1373248 -2.479015 -0.27017406 1.9308583 -2.650514 -5.750424 -3.6189053 1.4803587 -0.15375824 -0.5847462 -0.7331603 1.3644154 1.8963863 -2.5911453 -1.3626853 -3.3639054 -0.4471072 3.5327 -1.1696217 2.308932 0.41441166 3.80334 4.4298253 1.8694662 -1.3088971 -4.9423523 -2.330152 2.9351354 -3.858424 4.227035 4.319045 -2.2813053 3.0836046 2.9745548 -1.5581739 -7.369672 1.6186173 6.327795 3.7076466 0.36781275 -3.0443783 6.688358 3.3887968 -3.474885 -0.97621065 -1.3898236 4.4767003 6.6953526 -5.1413713 -1.9250426 2.9409726 -4.3775663 1.2623781 3.2235596 -2.9908476 -9.912205 -0.38733485 -0.18638444 1.4001155 6.590531 1.0277573 0.19514264 -1.1828381 -2.8503277 0.045653682 -2.21785 -2.4568388 2.504202 -3.9366643 6.495595 2.5283082 -1.6937875 -1.3179874 0.30998343 2.0514498 6.233842 -3.5624475 3.050974 -1.8714396 3.7920225 1.8523953 -3.165936 -0.12969854 4.3755074 -1.4454612 -3.7679777 -1.8394369 4.3101516 -1.0876707 -4.793361 2.1107955 -0.17768219 0.7866787 5.1159606 0.23732144 2.0139692 -0.10297831 -5.4985704 0.77763724 2.420329 -0.85923254 -0.23815198 -1.6935657 -1.6662892 -4.959534 3.8680685 1.9025302 -0.80514896 -1.9687363 -0.3440523 -1.173466 2.4164703 3.020893 -3.210353 5.081053 1.0452981 0.40252945 5.7134867 -1.087426 -3.0937586 0.019029424 2.2733002 -1.2410276 2.2562296 -2.9669096 -3.5685627 2.5089693 -5.0053134 0.28824827 3.1487927 -1.8508784 0.7433702 -3.435604 3.4174705 4.1238947 0.05586533 0.21360083 -0.9851761 -0.28949535 0.13107412 -0.40944582 -0.41830403 -0.101738855 2.2664342 -4.2992134 -1.8568146 1.703316 1.5159125 -2.9202957 1.720738 0.49284393 -2.7039025 1.4334036 2.9538503 3.7836573 2.645141 1.6591616 -2.917664 0.18983677 2.7315137 -6.045422 2.6670732 -3.4404967 -0.070348315 -3.9693425 -1.443414 -0.56169134 -6.075564 0.5853658 0.36361712 0.7755011 1.5380446 0.4900262 1.6280036 -1.3749766 1.692587 9.759009 7.5430284 -2.9851565 0.75401497 2.2428236 -2.7993927 -1.8587773 -6.324872 -4.3377585 -5.104704 -0.14263156 3.2178013 -4.6463237 1.9964938 -1.3167683 3.2761927 -0.22345519 3.4903333 -0.6289031 5.000006 -4.0505695 1.5214394 -3.5659766 2.965498 0.5920178 4.467058 1.5836476	3,5-dibromo-4-hydroxyphenylpyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It derives from a pyruvic acid and a 2,6-dibromophenol.
3005573	-2.617312 8.84261 -3.8530533 -4.0005717 3.421815 -8.373625 -9.358179 5.4394298 -9.950861 5.7813253 7.687389 -6.015957 0.35926804 4.765789 6.18879 -2.9676416 2.5091844 1.4903073 -11.567045 5.012418 -6.508106 -1.3754294 -1.0448427 -10.0562315 0.8471395 1.7669938 -3.0828195 10.464785 -1.1025419 -9.915327 -2.5788553 -2.649601 1.9511554 5.302693 0.112370014 5.500731 3.404898 7.1481347 -0.920309 0.10078835 -5.5952187 2.675654 3.4026673 -6.7715526 -4.1701245 -3.5070746 8.739817 -6.223445 -2.8555882 3.8055105 9.506083 -1.6598712 6.4547567 2.3341897 -1.1747088 -2.4974248 -4.0043254 -8.6873045 -7.484986 0.0029739588 -1.4751348 0.17779273 1.4657522 5.2761393 -0.9631579 4.3820243 -2.3349187 -4.415875 -0.9232207 3.193216 -1.6445401 5.3139143 -4.118732 4.3004017 -3.4887702 -1.5978061 -3.6536233 5.907195 6.7048683 7.934467 2.9534345 -3.274556 2.1202674 -1.0041101 -3.166711 -2.9773822 5.395816 -1.8945756 9.957397 0.388891 -0.7866388 -6.166705 -0.13090487 1.8154067 0.5853793 0.7322459 -1.7423806 -1.7695155 -5.619526 -0.58310425 -3.9596066 -3.245346 -4.9910088 -3.6526918 2.1471875 3.8833346 1.0308406 -7.9187837 1.0848995 4.915462 -3.3999944 -6.942036 -9.6422 -4.6169653 6.9044814 -3.9371927 6.37111 5.335686 -2.7164707 7.1646996 2.269037 -1.9962243 -5.5836782 -0.78904974 10.643656 -11.464951 6.7173214 8.16425 2.2882311 3.3082101 10.92482 -1.6132483 -11.195798 6.111846 5.384844 5.5394125 -4.4992 -7.076549 0.6493928 2.951523 -4.8399673 1.8004954 0.21040395 3.6638076 11.107353 -9.979621 0.6027087 2.8309088 -9.086172 4.685339 12.068385 -8.246733 -13.442381 3.769641 -1.9423445 -1.2604265 4.501107 -1.5181544 4.049611 -10.307168 -2.8601923 -1.8325548 -6.7187586 -3.906074 6.6993704 -3.3264303 14.278722 8.093291 -6.54785 -1.9083364 1.1487428 -2.5298417 7.469741 1.342574 5.416204 -8.406459 7.1407347 -0.35219973 -12.932093 -3.591976 11.78496 1.4467173 -8.594174 -1.560266 5.663866 2.272597 -10.70781 5.879328 -4.6303115 1.0514817 10.134964 -2.5961187 -2.0843053 -1.9976418 -6.8730836 -4.878895 5.544981 1.275866 -1.583224 0.805266 0.11018631 -13.381299 1.788001 3.0838797 2.8798635 -0.8101741 1.5079737 -0.8894537 5.6813126 4.1829114 -4.2562284 10.634391 6.215988 -2.0331721 8.255825 2.1075282 -5.604287 4.1497016 0.4166343 -3.478541 4.1412115 -9.374632 -9.460824 -4.258753 -10.884593 1.8088686 7.801012 -2.1108434 1.7010003 -2.750889 3.5385587 11.012883 1.263846 -3.4388714 -2.6550338 3.0316172 -3.9949925 -0.6952671 -0.07346013 -0.84717095 0.3025006 -2.754259 -2.2088215 1.0212593 -5.2387958 -4.490846 6.0070324 0.8510215 -7.5310936 5.6257014 3.889036 7.6562033 6.7457666 -0.90108943 -6.70645 -0.91634774 5.449591 -4.6610317 0.06988321 -8.865563 -0.36430117 -1.607858 -6.562895 1.9967315 -5.3406296 -1.659168 -3.095486 0.20126295 2.1223555 6.0896516 0.025607765 -3.8039236 4.2584987 9.384809 15.057143 -6.520998 0.7018883 6.132424 -0.21437947 -1.5845368 -10.924254 -10.805621 -6.869395 7.3947268 3.1032057 -1.7112797 8.796833 -2.9210446 5.7878175 -0.024820387 3.1817737 4.745303 7.6455407 -3.8922532 4.7284117 -6.184583 4.351685 4.06693 4.0209274 6.6987514	Toremifene is a tertiary amine, an organochlorine compound and an aromatic ether. It has a role as an antineoplastic agent, an estrogen antagonist, an estrogen receptor modulator and a bone density conservation agent. It derives from a hydride of a stilbene.
1549025	0.2256936 1.72092 -1.2896866 -4.4719014 -3.4297278 -2.3082843 -2.3248866 1.4685228 -0.9286669 4.265692 4.3611684 -1.8282558 3.2100224 1.6859539 1.8353429 -2.9861395 2.2846854 -0.3685972 -6.69652 -3.1168365 1.8495255 -3.065442 -1.8590657 -4.407983 -2.128659 -2.8869228 1.4743098 8.224545 -1.7675972 -3.2279966 -0.18843387 -0.8268689 0.4260631 0.47735894 4.84627 2.2889068 -0.09393405 2.57634 1.4255797 -0.7467883 2.9600983 1.1896988 -0.07908995 -4.918974 -3.099453 0.52351373 -0.031852856 1.2428788 -0.008711092 3.616643 4.4095154 -2.5990365 3.5080562 4.843607 3.0871904 -1.3506591 -1.3383104 -1.7828416 -1.0814077 -3.1829982 2.0086646 -2.1523514 0.70865995 5.704088 -3.6450756 2.7622962 2.53955 -2.4790418 4.122475 0.5527437 2.5752752 2.6705499 -6.343569 1.3408245 -1.7525809 0.21329977 -5.1287885 1.9419332 2.1809254 -2.1052015 -4.286398 -0.25719717 -2.115943 2.4905186 1.8390701 -0.68360335 0.5946133 -1.3082836 4.0027084 -1.0738194 -1.1600158 1.0673944 3.832292 1.9798452 -0.3877803 -0.12654038 4.084836 -0.25858286 2.2232087 -1.7578092 2.373712 -1.6143829 -3.4489334 -2.3072612 -2.9902506 1.8722082 -1.1372507 -2.076307 2.0882065 2.8178947 -1.54523 0.3622295 -5.889352 -1.4669657 -0.42261684 -2.3768451 -1.7205385 3.159095 2.3345284 5.640378 3.1263554 0.6722829 5.332691 1.313545 0.75702953 -8.075881 4.9337063 5.1302805 -0.43184626 4.909186 2.7638614 -0.19784826 -6.1016846 4.1183877 4.8866024 0.07112099 -0.91476303 2.8089914 10.148884 5.5357933 -3.814241 -0.76896024 -2.3715975 3.4202192 3.8189096 -12.743637 -1.2548826 1.9413955 -6.5134196 1.1267356 -3.0857491 0.14293537 -7.6298985 3.6949575 3.083682 -0.87589294 3.3631198 6.0470276 8.360365 -3.8431227 -8.170307 1.7230088 -1.1840016 -5.2796865 0.69235295 -0.6260272 2.2422292 5.7842546 -5.2047095 1.7958512 3.4167423 6.7102327 -0.3548777 2.9285314 -3.1454005 -2.1545196 6.577427 6.2043676 -3.427781 -3.2952552 0.26559463 -0.01882293 -5.3203 -0.10462911 3.3065891 1.1868784 -3.2474475 0.9783242 -0.56095827 0.4525461 1.1008406 6.420998 3.0112166 -1.6027085 1.7059416 0.16294272 4.767045 0.59972185 1.1232542 3.0379891 -0.9554382 0.19432099 1.5021017 3.7220275 -0.85228455 -0.88525665 1.9289403 -1.7049847 1.2798598 1.0182631 -3.3006182 0.9993949 0.22813421 -4.922655 2.3237674 0.56685585 1.544141 -1.0715263 4.2476416 0.7056776 0.17307872 5.4375405 -4.244089 2.7426152 -5.6655703 3.4752836 -1.7237238 2.380538 -0.6070397 1.671596 1.1367662 2.1432276 -2.2804372 -3.79433 1.8923769 1.5215204 1.583742 -2.6479466 -3.7285073 -4.559619 -0.07112544 3.3570313 0.49553174 -2.0122554 -1.1382911 1.4395812 0.47936457 0.9106499 -2.1245203 3.1336606 1.1749653 0.21226092 0.08679028 0.14627336 0.52576405 -1.935019 1.7466226 -2.8062546 -0.53018034 -0.9577602 -1.1211925 -5.180093 -2.2527418 -1.034261 -0.80905545 3.805453 1.0042821 2.7378092 2.1372256 -1.3646643 -2.243884 -2.0200036 2.3717265 3.7009451 0.62389314 2.6759973 -1.0414425 0.6382054 2.4220996 0.8080182 -6.6056333 4.866064 -3.3458662 -0.67587936 2.730201 -0.8574296 0.27756405 -0.86309695 5.2834673 3.821663 5.413427 1.6999267 4.003906 0.72874874 -0.082739696 -4.866412 0.169779 1.3906875 1.532082 1.7675815	Neryl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It derives from a nerol.
71464554	0.72665495 2.9328573 0.99930996 -7.1212673 2.4511883 -7.9988604 -1.7274101 4.899846 -4.8654027 2.8437915 5.2846336 -8.748138 0.90008235 -0.1883162 -1.6081347 -5.3446054 -2.0491872 3.337366 -11.9053335 1.5149453 -5.311674 -6.774696 -0.42076772 -10.667429 -3.2553673 7.515498 0.6946637 10.095415 -4.9022727 -8.66688 -1.1579082 -7.25106 -0.79686713 5.7628226 5.8044095 6.944293 -4.668475 15.551874 0.14198649 10.289005 -4.986968 -6.1094747 -1.7510644 -1.9658972 -12.636497 0.8659282 -0.15704107 1.6107785 -1.1514778 4.8603706 8.11426 2.1283875 7.145029 3.967425 7.2286277 -5.8106284 2.6983778 -1.2455977 -0.6457881 -3.7987309 -0.2081337 -10.251427 2.768481 10.038463 1.5782374 2.3327522 1.5026952 -0.20934856 4.807587 -3.7763839 0.69385123 2.5726504 -6.3161864 5.429727 -2.416711 -0.0715559 -5.1909757 3.6334934 1.3989291 4.949014 -6.078872 -3.45611 -1.7606153 6.161517 3.217951 -1.7979475 2.6240013 5.160868 9.236082 -3.2868447 -1.0101631 5.463464 5.521766 0.5454255 -1.3899202 0.85685337 3.4796073 -0.3829878 3.037429 4.824219 4.9142475 2.0769837 -4.033964 -2.5717673 -11.26281 3.0719361 -0.77609783 -2.7797754 4.2374134 10.007917 -6.1542096 3.0097344 -10.069009 -1.2518882 2.6358206 3.3460977 0.8222203 4.4369483 4.129377 7.597513 10.899336 0.8638709 -6.2969584 -1.1594045 2.1717408 -16.842014 10.00662 13.475728 0.34795564 6.1446915 10.577579 -6.535475 -5.089866 3.371618 6.2476354 -0.026871532 3.4763494 1.9206374 16.444702 0.21213984 -7.0762467 1.694293 0.5100431 5.652438 12.87693 -14.851787 -2.8228726 9.8341465 -7.3873634 1.4067982 3.8727708 -0.7762118 -11.636938 1.9683 -4.6144977 4.8962574 6.4346466 9.854946 15.643431 -1.1522781 -11.130892 5.387346 -4.85612 -8.785083 6.2901745 -3.1569042 6.395335 10.641467 -4.013647 7.808023 5.5055437 9.333167 0.53244185 4.315351 -0.8823004 -0.36210746 16.591007 5.575231 -11.21531 -12.846449 4.615026 0.30539417 -6.5785527 -1.8128759 7.56557 4.06122 -8.148375 3.3766317 3.9422297 9.136343 8.985957 14.76058 -0.9205728 -2.5011182 -2.2439291 0.5426307 2.5066674 8.296291 4.806548 0.22459686 -8.939284 -1.2295699 3.3449678 3.5625176 2.6322153 -5.2650237 2.9099548 0.6242571 3.3011568 3.0063314 -3.800638 -0.038550645 2.831347 -7.3238406 1.0686426 -0.50068736 -7.68513 -1.309973 9.997961 -2.2019587 -2.4288623 7.408833 -6.5631046 4.8492856 -16.599016 0.13485077 -4.514712 2.7841048 -5.7461596 5.7878757 4.116681 3.9320335 -7.0896297 -6.877467 3.9184365 1.9737059 11.893632 -0.39173508 -5.817679 0.8116588 -0.50680995 -0.56123835 2.0048547 -2.5544147 3.6063607 -0.1478353 0.9076088 -0.04378399 -4.3116274 4.43572 6.5122647 2.6557274 -2.3461654 1.5953422 0.36495763 -1.4139616 7.848675 -5.6340737 -4.8880453 -5.2726636 3.8195205 -8.10076 0.7099354 -4.709415 6.3289757 1.8685074 1.2276521 -6.547626 7.5404773 -3.8264596 -6.84807 -1.2834474 6.383783 6.978883 3.4423225 8.778994 -3.176229 -4.51442 2.450507 -6.7562428 -5.990746 -0.726353 -1.9635863 -2.0744238 6.9856243 3.3409116 3.8729298 -2.2335627 5.1754045 1.5495993 12.286459 3.275897 6.4303756 -2.7924545 3.0283048 -10.421185 2.2623918 2.4834642 7.1382403 6.4031434	O-(13-carboxytridecanoyl)carnitine is an O-acylcarnitine having 13-carboxytridecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
135908687	-0.43614006 4.3754354 -6.0511765 -1.9969543 -7.5424666 -3.4934793 -3.8467507 4.629282 1.8562783 2.3470335 9.51817 -10.25356 2.2912948 14.207755 5.709086 -5.324759 6.4876738 -2.4387574 -14.975729 3.735733 -3.0244277 -6.622942 -2.172321 -5.30995 -2.3997474 -1.7601786 -0.9657068 10.847366 -3.5295982 -7.6420336 -1.4149224 -1.1605424 5.885218 7.0284996 5.692364 7.656122 0.3694267 2.8204014 4.835066 -1.2436092 1.6635619 2.1144867 -0.8366206 -10.323891 -0.6975498 -0.00925459 8.150737 -4.041543 2.1347508 5.9900064 8.3881645 -2.6411572 2.4947646 9.147563 1.2018002 1.524187 -4.1003203 -6.5889506 -1.9968865 -2.3320909 -0.6794363 -2.6943974 -1.7352978 3.582748 -5.3558235 3.7265394 3.708545 6.102319 0.8055563 0.69221884 4.957002 0.64434433 -5.4602733 -2.1470118 -2.9198766 -3.2041297 -8.514303 11.831116 8.20797 7.439579 -3.312766 -5.720222 2.299964 5.2176466 2.7624342 -1.8605437 -0.8133931 -3.2437623 8.751056 -6.1725225 -2.8860672 -4.926718 2.4411826 -0.8468701 -0.25613767 1.0389662 4.2329865 -0.37126195 -2.5741854 -0.43192405 -0.13112187 -9.365674 -7.669287 -2.5844777 3.9040003 1.6864427 1.696609 -2.7404969 2.3375454 0.69664097 -4.2542205 1.3263305 -5.133544 -3.3685014 3.9257548 -2.6373866 -0.27030492 0.1345129 5.4456487 9.317818 3.975719 0.54222214 -2.0166168 -4.654664 5.1718507 -9.520333 7.9371495 5.5803413 -4.7863116 4.4870853 5.669562 0.80902755 -10.687546 2.720309 12.502989 3.423754 0.10147699 -0.46535945 8.610564 12.210689 -3.216995 -2.3486817 -4.492925 8.440743 11.351861 -9.1189575 -3.9595327 4.567231 -5.9088774 -2.8671567 4.137987 -2.877646 -16.27989 4.1437383 -2.207407 -0.8392116 6.412257 4.2876143 1.2901399 -8.9494 -4.41538 2.9945328 -3.450798 -3.9788666 8.655654 -5.1394043 10.145224 9.224669 -5.3119106 -1.7348545 0.3087035 6.1677756 5.8750725 -0.266401 -1.290581 -1.9403661 8.411646 3.8362393 -1.7260776 2.6624522 3.0634177 -3.0890183 -9.464869 -2.5099418 0.90355664 -0.4844432 -9.2227745 5.6836786 1.3950224 -0.17323759 6.276044 4.0574126 2.0386126 -0.7664361 -1.937114 -0.87699157 4.864362 -2.908183 -0.29809612 -0.41571596 -0.91418964 -5.1203895 0.75796056 5.499992 -2.8347168 0.86901045 1.51177 -6.814108 4.4892616 1.6019695 -2.271903 7.9226007 4.0158596 0.6037022 6.534144 1.3767964 0.08725731 6.4567795 0.34780055 0.14769325 0.630485 -6.8525133 -6.7425995 -0.9191798 -7.768371 0.19602858 7.936334 -4.118492 1.9252206 -5.2425947 4.833779 11.097761 3.354219 -4.2939167 -2.3025627 -2.3214736 -1.719502 0.8321293 -2.038326 -3.8988345 0.56638134 -7.6760187 -7.619658 0.20372394 -0.8048426 -1.8478165 5.9049296 1.25683 -7.5765414 -0.2831654 3.4618797 4.4746737 5.756251 1.1053332 -2.8135457 -0.420425 5.2147007 -4.174124 0.9290476 -9.116933 -0.18564135 -5.8032055 -6.4668117 5.291958 -8.558559 2.512338 1.2276013 -0.18332702 1.6297401 3.9476845 2.3093505 -2.660043 1.3065804 9.992308 6.5806293 -2.2120483 4.012033 6.986129 2.607347 -3.2291708 -12.137205 -2.4660923 -5.27981 6.922192 6.0011363 -3.9382448 -0.9114783 2.6171825 8.3753805 4.2943673 2.6201892 -0.5349281 7.747301 -4.236118 2.5906308 -5.812947 2.0242517 -0.11064936 -0.24274702 3.8030596	Mollicellin K is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial, antimycobacterial and cytotoxic activities. It has a role as a Chaetomium metabolite, an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a member of depsidones, an organic heterotricyclic compound, a polyphenol, an enone, an aldehyde and an aromatic ketone.
24916915	5.0237265 4.031762 3.9065886 -1.407574 -1.7540488 -6.268792 2.1263108 6.2667055 2.3644047 5.970919 4.905532 -1.2955418 -1.0568074 1.1377795 -0.13466612 -4.2192936 3.6874857 0.2862238 -6.0726204 2.5879848 -7.8324757 -6.1632414 -4.52223 -5.310563 -6.6057754 2.0616646 1.1355667 6.926555 -4.220066 -3.653927 -3.7989278 -1.7604508 0.97181 4.587588 5.802989 2.8039253 3.1075435 6.2325377 -2.6076143 3.6911137 -4.715998 -0.6361544 0.113665015 -3.732003 -4.9366865 2.775389 4.530415 -1.8111917 -2.6362963 -1.3323164 8.557155 -1.5998944 6.0206122 2.3517547 6.257297 0.13202736 0.27485853 -2.3802993 -4.612616 -3.589326 3.8836963 -4.92666 2.1457174 4.4796643 2.1136627 0.37381318 2.9543543 -1.2700467 4.500375 -1.4682038 1.0465732 3.6665359 -7.421152 2.462951 -1.2513279 0.5216665 -5.814428 1.3019863 1.0621538 -0.2561485 -1.4173708 -3.8422894 -0.8158166 -1.4922816 -0.20194688 -0.86726993 5.1906023 5.6309357 4.3544893 0.3278203 -1.565661 1.4490818 1.6788394 -0.45490357 -4.7873874 2.0592003 6.611424 -0.7295036 4.088563 1.6372151 5.511833 3.8656619 -2.1397915 -1.4725269 -5.5920334 -1.5236657 -0.6594455 -0.79449105 4.7933655 7.447893 -6.44586 -1.9112861 -4.411307 -0.8922676 4.618318 2.6623027 -0.78928614 -2.995198 3.5302823 2.2217956 6.997816 -0.5867344 -8.642196 -0.42649573 0.34062475 -7.578885 6.8776374 6.44735 0.5853464 7.2947927 4.1844625 -1.6702082 -5.5908756 3.5922508 5.3797836 1.6544889 6.196918 1.234998 8.928092 1.6241212 -2.3008866 -0.48579687 -0.804044 5.5731106 7.9373884 -8.617919 0.43997097 8.880513 -4.3176684 2.1983318 3.2788165 0.12540522 -7.555508 -1.3458804 -0.32870817 3.3373206 4.0936503 6.967253 6.5461645 -0.25488955 -4.26267 3.5656474 -6.294057 -3.6911657 0.883778 -4.1415014 6.2604003 3.7786777 -7.502925 0.907404 5.0654 7.3257203 2.351981 -0.9892814 -0.856013 -4.159082 8.993405 5.382293 3.4088051 -2.51307 1.2646772 0.18805936 -3.4758132 -0.977193 0.21784207 -0.6266244 0.05901651 1.0611184 1.3189765 1.32161 3.391178 7.7514477 1.7567841 0.24601382 -2.985748 2.661221 3.3358479 -1.1884986 -3.3747509 -0.072571486 -8.140551 -3.1022937 5.0097694 6.6866474 0.93499 1.0737233 -0.22343849 1.2293196 4.350201 5.0927253 -0.08928407 -1.369452 -1.5271869 -0.8402269 -1.308841 0.30849832 -2.4581413 1.4411937 7.5139394 2.356655 -1.6296176 -1.2340422 -2.965365 2.8422496 -5.912395 -5.6198487 -0.7956588 1.0431856 -0.65714073 -0.6858237 0.16484073 4.701135 -0.9103393 -0.98438376 0.5016592 -0.8036224 6.800492 -3.8525362 -1.460767 -1.8643043 3.6258562 1.1144276 0.2447565 -4.6301055 6.1088586 0.34909433 -0.0060160644 1.1760513 -0.090193 -0.5521496 3.451077 2.9120631 2.587975 1.393214 -1.2826651 1.4058902 0.95432717 -5.500261 -1.244482 -0.4535106 1.7641987 -0.069072545 1.2581114 -3.5726347 4.0975714 -1.5831721 0.1960706 -1.1631714 2.9717436 -2.518324 -1.1269436 2.792475 6.8402805 -0.9952808 7.1000648 2.9759793 -0.7671607 -6.3261843 -1.5005895 1.0319612 0.48972788 -3.5174341 -7.8430133 -3.316287 4.085197 -4.1954885 0.9535116 -3.9796715 2.2377708 0.7377706 7.5839047 1.7091408 3.8584564 -3.863254 1.3611327 -4.4131665 -3.4843311 5.9746437 5.4763417 3.89961	(R)-5-diphosphonatomevalonate(4-) is an organophosphate oxoanion arising from deprotonation of carboxylic acid and phosphate functions of (R)-5-diphosphomevalonic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-5-diphosphomevalonic acid.
25245423	4.000284 13.311305 -1.8156261 -21.778887 -8.599873 -17.236513 -6.727498 13.830638 -2.70567 21.554333 18.295362 -15.140917 11.394292 11.803248 11.408813 -20.006023 12.757946 0.12672934 -40.740635 -9.426596 -3.405891 -20.395063 -16.309338 -25.200476 -16.150328 -0.63234913 7.502823 42.98794 -13.252492 -19.178957 -4.4474287 -1.7224827 7.308621 9.855264 33.03304 11.872577 -1.9698324 17.555534 0.68505716 0.24648213 6.7617927 -7.59807 -1.5530474 -19.512066 -23.34235 10.473495 1.3061264 6.7127986 -4.6169353 17.826305 24.547346 -11.133068 26.389738 22.072636 22.016537 -9.559974 -9.62508 -4.7463202 -7.2068925 -18.510035 15.322845 -19.782507 3.2626162 29.66053 -11.457963 9.454579 9.441638 -7.9638586 21.473951 -5.2246714 13.187972 13.6310625 -33.360218 8.660279 -7.607264 0.5013697 -24.655344 11.415003 9.779678 -11.251254 -18.462065 -4.078873 -9.908485 10.195867 5.4206605 0.16997167 10.557886 -2.7475705 20.847351 -7.835415 -3.4432063 9.255733 24.031107 3.2354536 -3.508502 -2.4237292 21.155716 1.309079 12.138126 -4.5098243 13.954313 0.72051334 -24.358253 -11.166122 -10.338351 12.287871 -1.6288937 -4.798231 17.092272 15.582361 -14.761194 7.889618 -26.032217 -4.6991158 0.87804884 -11.621346 -14.235833 8.356609 19.974785 32.460148 29.791647 4.4249268 12.010115 9.875764 7.1753163 -48.42169 30.020779 28.152933 -8.647426 27.504599 15.704025 -4.03003 -28.341135 21.35618 33.00173 -3.9977453 3.5079467 7.45761 52.431732 28.306362 -20.246485 0.22318959 -2.4518855 19.75996 26.269342 -60.80804 -8.774943 18.859608 -41.41872 6.428146 -8.037635 1.7222075 -43.75787 15.802387 10.347505 -1.2421356 23.366137 36.929306 48.465767 -17.749916 -42.95296 11.927219 -12.667284 -23.612656 11.39626 -5.1857452 16.740715 28.33144 -24.400234 6.945108 15.764497 32.363625 0.17768118 7.127986 -17.105665 -9.100744 37.05071 26.780819 -11.977343 -15.774974 -4.705188 3.027522 -23.516197 -3.1794176 21.697163 6.0548935 -8.930873 -1.9591563 2.3338883 5.1269546 4.3167896 37.53562 12.002273 -7.2877994 0.9286608 7.2227063 19.154705 1.8578917 3.9425004 12.467942 -5.667641 -0.2004038 16.041098 20.646273 1.1726025 -5.192939 5.036713 -8.907939 9.569938 8.005627 -15.616903 7.7014246 -3.1069064 -24.30207 6.551009 -4.0616174 6.4511557 -1.6908555 26.535915 -7.434378 -3.1928477 21.978453 -18.483662 15.488057 -33.688423 9.328237 -13.765514 6.4675946 0.65662646 8.310642 3.1208606 8.63586 -10.123507 -15.160639 8.361864 3.3809996 17.76218 -15.925287 -16.822046 -23.013056 -4.635031 9.006294 0.09074041 -12.486338 0.83838266 10.682641 -0.013589652 -2.4834223 -8.864427 21.078432 9.720009 -0.9473143 0.10324043 5.200998 8.55569 -2.3966563 13.29856 -23.168549 -11.528282 -5.949461 -6.830527 -28.684801 -8.76408 -0.91774535 5.401446 14.696207 13.00386 9.945941 15.83002 -8.451558 -12.669819 -4.1505404 13.627602 5.7747235 9.357425 27.09246 -1.6126618 -4.0416093 14.254164 3.6219435 -22.519981 20.783998 -18.687647 -6.380892 21.666636 -7.9331803 -5.287778 -9.038168 30.636078 20.220211 23.958185 8.028185 20.714787 4.8906903 2.337553 -20.757355 2.5220017 11.828441 10.903818 8.83117	Alpha-D-galactosyl undecaprenyl diphosphate(2-) is dianion of alpha-D-galactosyl undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups. It is an organophosphate oxoanion and a polyprenyl glycosyl phosphate. It is a conjugate base of an alpha-D-galactosyl undecaprenyl diphosphate.
5460191	1.2079362 8.5774555 1.416231 -2.3654096 -3.1237452 -9.91022 -1.2191553 3.508789 -0.32708862 2.4764037 5.3141294 -5.242685 -0.88723326 0.9175699 -0.8542176 -1.13496 -0.45799825 -0.42124218 -9.944919 5.082445 -6.595812 -7.1940937 -4.1537123 -4.529682 -5.162796 2.5127046 2.1442156 4.255628 -2.9196756 -5.6947584 -1.3426802 -3.0926628 -0.33727697 4.029661 5.163111 4.2089396 -0.35670844 4.4145994 -2.1381066 3.9512954 -4.554989 0.94966084 -2.1065814 -2.4874222 -4.892723 2.2094038 1.4952039 1.1901741 -3.0369616 2.3501785 7.284849 0.9858943 2.3579156 3.3359818 5.8333683 -0.18010892 1.5099758 1.2297423 -2.8344116 -2.821667 0.88777775 -4.923643 4.5140095 5.797279 -2.2816126 1.5707402 3.5756152 0.057295963 1.1615343 1.2976794 2.1449733 5.7566795 -6.380754 1.0112323 -2.6250334 -0.44473988 -5.554309 1.079496 0.7514008 3.6046162 -2.9992056 -4.8857913 -0.6461773 1.1255122 1.0427742 -4.040323 3.8350823 4.043981 5.111765 0.16904667 -1.2346815 -2.4056144 0.6819833 1.902726 -0.75718147 4.027375 4.1680465 -1.2022724 -1.2607902 0.09077883 5.4630203 1.2614197 -5.0390596 -4.669745 -0.9611074 -4.36469 -2.9392748 2.0149157 0.87928146 3.1371627 -2.2169104 -4.3728533 -3.726483 0.6153826 4.378628 -0.58592033 -1.6597756 1.1361915 3.1224427 2.7139215 3.4216156 0.7617867 -8.266133 -0.45160717 1.374576 -3.2294073 6.517519 7.9343686 -1.8676902 2.7863898 4.1174374 2.550221 -6.0640593 4.231338 7.5690804 -1.2452241 1.5465968 -0.88432914 9.544772 1.108456 -1.0353115 -1.1031642 -1.2008158 4.707991 8.544785 -8.329525 -0.43823823 5.362585 -1.771874 1.6155192 2.7350929 0.917298 -8.06603 -0.18824781 1.6782787 3.0149424 6.8849125 5.235421 5.920369 -2.156627 -5.842702 1.3261222 -3.6168084 -3.1179073 1.7825366 -3.1760378 9.220284 0.6105881 -3.8333592 1.3698001 0.96805525 6.1159854 3.552568 -2.082979 -2.351088 -0.2612398 9.131821 6.4737535 -0.07785947 -5.636037 -0.4850883 -1.2770942 -5.758983 1.5905628 2.7408504 -0.11430471 -0.12336469 -0.13458627 3.0605066 1.6150672 3.7746055 6.486136 2.8365548 -2.3404365 -0.84002775 3.170863 3.9841752 1.2170736 -2.6212852 -2.2790766 -4.457639 0.15046205 4.5908837 3.6597831 3.2638736 0.21446818 0.33032632 1.2515198 4.142268 3.5711606 4.044451 -1.2112768 -0.69570893 1.168149 0.6866428 2.1942296 -3.7980466 1.2409098 6.4784427 -0.78726846 -2.139456 0.4805686 -1.1351879 3.7627575 -6.144447 -1.9536991 -2.2186053 2.8060298 -3.8233016 2.656196 1.09108 4.027548 -3.1033747 0.5311883 1.9913733 -3.5621395 3.458483 -1.9856746 -3.4727018 -2.5193946 1.2090455 0.25129357 0.47749606 -2.199697 6.6003127 -1.1146452 -3.2612827 -0.49582738 -0.42927706 1.2132615 4.481585 2.1024485 -0.4168412 3.3585243 -0.73191744 0.3340737 1.6079586 -4.334491 -0.18590906 1.9116827 1.7631669 -3.6976032 -0.03879024 -1.8645195 1.0808907 0.50575733 2.811104 -0.3680278 3.7808783 -5.0726843 1.3435804 1.1812055 0.008281067 -1.2046903 6.8555384 5.600794 -1.019434 -5.9572945 -0.6547413 0.7947752 0.6750621 -0.67524064 -1.5802898 0.15542258 5.569516 -2.8125253 -0.2577648 0.57666564 3.442611 0.5851182 5.229762 -2.5219188 5.0659313 -6.2011204 -0.82174945 -4.8850083 -3.7375476 1.7727002 5.358697 3.4046912	6-phospho-2-dehydro-D-gluconate(1-) is a ketoaldonic acid phosphate. It is a conjugate base of a 6-phospho-2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(3-).
73635	-1.6205308 4.1890326 -2.549944 -1.8877202 0.36031142 -8.599663 -4.8322363 0.50114167 -0.98424953 1.6412264 7.3781204 -7.235956 1.3028952 11.750105 6.333348 0.56255114 5.7367735 1.1973145 -10.950847 5.879368 -2.2599528 -6.1864614 0.29192168 -5.346774 0.62114096 0.39078164 -0.08360517 9.473429 -1.870365 -1.2308288 0.93890214 -1.7035366 4.7095985 5.246059 0.94087744 2.7883444 1.0319943 1.8871634 -0.74275756 -3.7777872 -1.9332789 3.0858932 0.7624144 -6.3397384 2.605595 -5.416778 7.883302 -5.159498 2.0896664 6.392351 5.8405514 -0.9609544 3.703977 3.2907686 -1.4767711 3.4909425 -6.8303146 -3.1380126 -3.1238146 -1.4477565 -2.7951374 -1.8774427 -3.845396 3.0560474 -0.32119823 -3.602661 1.9179559 2.983697 -1.3695872 3.8370576 3.4168699 -0.021037385 0.43101132 1.0325967 -0.70957917 -4.7104297 -7.8463883 10.657596 8.186046 6.607078 1.3184628 -4.6203375 -0.17134367 -0.46997505 1.0591153 -2.3758523 -1.767622 -5.3479743 10.344441 -4.064148 -1.2924163 -5.7218347 -0.88654155 0.5118927 1.4370381 2.6775594 1.7381481 1.1535603 -4.355259 -0.50233006 0.681154 -9.32396 -8.274391 -2.3311656 5.9636025 2.9320748 -1.6943212 -5.509959 2.2108033 -0.6724245 -4.358776 -2.6289105 -2.4789042 -1.1029673 8.380421 -4.6965594 1.5345379 -2.456966 2.3227358 6.3965607 4.560128 0.3861747 -4.866007 -2.0299304 9.046879 -8.232031 5.9196067 4.9957757 -4.920608 3.229042 2.116047 1.1616888 -8.54401 -0.40887758 11.263354 6.2047935 -0.5966671 -2.1070876 3.2132075 8.512518 -3.4981925 -1.5891097 -1.6260227 4.7366714 8.767239 -6.5281487 -2.509464 0.3316146 -6.8407583 2.1692755 7.912297 -2.9802182 -14.23283 3.2749648 -2.948095 2.300522 6.6886134 0.1314946 -1.2706876 -8.420886 -3.9013276 0.8732872 -1.505755 -3.2186782 6.9645123 -2.9797878 10.838778 4.966752 -3.1860883 -6.4481173 -1.2816999 2.1868887 6.310344 -2.383715 1.4503547 -1.87004 3.0146835 2.0261204 -3.4581656 5.082295 3.7019095 -1.4813397 -9.611954 -3.974451 3.744629 -2.5723279 -4.995187 2.0239463 0.18130666 2.0622585 2.678381 -1.4120873 1.8334849 0.5165509 -6.9259706 -0.18168128 5.3562255 -3.306313 -0.9525009 -0.78671265 3.1645474 -8.379857 3.228326 4.1420245 0.61576617 0.04673288 -2.244563 -2.1907969 4.7323275 2.1395168 -0.77096677 5.5087876 0.0868603 -3.1176403 3.6727736 1.2175606 -0.14786957 3.4409087 -0.9673115 -3.140978 4.178265 -8.705856 -5.015272 -0.5761892 -5.599814 -3.14402 5.276522 -2.5573394 0.6768981 -4.0287666 4.957179 8.062726 3.7616594 -2.0305789 -3.7598643 -0.076576285 -3.107547 1.2308499 -0.020338241 -4.5587316 -0.117528364 -6.324672 -6.086152 -0.17613585 1.622788 -2.0682724 2.1920314 -0.3757686 -1.6340783 0.07331316 1.8927139 7.7012563 2.6030471 1.6490836 -3.614088 -0.43235356 3.048198 -6.2136655 0.06094472 -4.426373 -1.7326136 -5.7075477 -5.362758 3.1981177 -8.009801 0.075612426 -0.19984595 0.7274226 0.7320285 4.7376485 3.281598 -3.4969397 0.38719738 9.828641 8.447852 -2.5395205 4.5821342 5.025391 2.2564964 -0.5055808 -11.359928 -6.5045652 -5.9994054 7.1070385 6.5842648 -6.275842 2.2156029 -0.71485597 9.030058 1.3797556 -0.3186297 0.30095175 8.162281 -1.3022685 1.8040932 -5.7416506 3.3387115 -4.2036734 2.3111887 5.804541	Homoeriodictyol is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
3014162	-2.467395 -0.38894713 -2.779141 -1.8549404 -0.20068589 -4.701534 -1.4352555 3.975342 -0.3154453 1.4878323 0.8638924 -5.0566034 -0.33453232 3.8753994 2.656697 -0.044381976 3.4666207 -1.0608691 -8.568802 1.3737168 -3.3711553 -2.267375 0.12638268 -3.6325839 1.2339549 -0.17577167 -2.1205168 5.1121316 -0.17671242 -1.693465 -0.6439714 -1.4685605 3.421421 2.6100638 0.82223296 0.9843637 -1.1988598 1.4490086 1.468806 -0.53785443 -1.48857 -1.0340495 -3.3112516 -5.158138 -0.17554708 -0.7261448 3.450771 -1.4298457 -0.02891758 3.9745889 3.0094788 -1.7009797 2.3192468 4.7577276 -0.1895053 0.32778156 -4.1152196 -2.998676 -2.2351842 -1.611515 -1.2011521 0.20847808 0.11399186 -1.7162819 -0.9560858 1.1509929 1.6919624 -0.41380444 -1.6522565 4.705847 2.9016278 -0.22584373 -1.865208 0.49309292 -2.3713515 -2.4646068 -1.4903181 1.5031879 6.785948 3.410961 0.09936495 -3.2649117 -2.485947 0.40532705 0.54063827 -2.039949 0.322257 -0.18229717 3.5254607 -0.6924029 -0.09964119 -2.4129095 -1.1736315 -1.0888889 -0.15516986 1.3756671 0.13925773 -1.724638 -1.3486549 0.35006177 1.4872682 -2.1796901 -4.803186 -1.8595121 2.0036151 0.14746769 0.9597343 -1.1498092 0.5480603 0.65463436 -2.1794744 -0.94070745 -1.5478454 0.16175322 4.9705844 -1.2459823 2.4102895 -0.3516876 3.3202302 3.9431648 1.580405 -1.8663138 -3.996238 -1.2618324 2.5202856 -3.2195194 3.2785187 2.6108134 -1.7284849 2.747824 2.6810791 -1.7827101 -6.3618336 1.4958059 5.3352 3.5248272 0.10265103 -2.8295505 3.9647617 4.186122 -2.4782739 -1.8581519 -0.72262967 2.4137247 4.8932023 -2.3998864 -1.5476649 3.2232945 -5.217157 0.24971765 3.3616154 -2.0724828 -8.699408 0.04562371 -0.16369775 0.45361578 4.9200845 -0.031216279 -1.5302559 -1.488766 -0.5704094 -1.3517771 -1.7003143 -1.5094067 3.0872252 -3.3994453 4.934647 2.0791728 -1.474554 -2.5461545 -0.18201354 1.013179 5.3405633 -3.4078813 3.2286425 -2.280081 1.6577824 0.6180134 -2.265081 0.91675806 2.668133 -0.7775784 -2.3352125 -2.501204 3.144111 -1.6713159 -3.7555861 1.6347822 0.15405929 0.9241522 4.531538 -1.0219716 0.22370908 1.0944973 -6.1735783 0.16350213 2.3851585 -1.7059875 -0.47671738 -0.88941973 0.06954894 -5.5633497 3.3044238 1.5434604 0.061722472 -1.2584268 -0.60188746 -0.71202 1.6895924 2.3595045 -3.97511 5.3020163 0.0707393 0.4052832 4.3188486 -0.23584676 -0.7850653 1.5212282 0.5166192 -0.52734745 2.7568924 -4.6841507 -2.9218657 1.1579862 -2.9753428 0.089635305 2.4181352 -4.2663345 1.814037 -3.4899106 2.7652106 3.1090305 0.5429185 0.9929655 -1.3770211 0.4117695 -0.2918483 -0.2776614 1.1733122 -0.26064104 2.2939153 -3.9603343 -2.2622056 2.2314224 0.13294642 -1.8907487 3.0131633 1.1026934 -1.2937768 1.7595685 2.3010674 2.9030027 3.407803 1.9782009 -2.1821935 2.0016944 1.3500793 -5.6486735 3.084985 -3.1297624 -0.18515481 -2.0512059 -1.4943448 -0.16468725 -4.6521006 0.57031935 -0.71848166 2.3712637 1.4420824 1.1972529 1.8546144 -2.7651572 1.6016682 8.575153 6.145584 -2.8187013 2.049853 3.2161784 -1.906045 -1.5164844 -5.2142572 -5.351994 -5.204172 -0.014460355 2.2879364 -4.6624565 1.3451837 -2.0890083 2.1163397 -1.1771157 1.2478822 0.028102895 4.407158 -3.4187849 1.9629235 -3.3340712 2.912524 1.0450888 3.3583803 1.85555	3,5-dibromo-4-hydroxybenzamide is a member of the class of benzamides carrying two bromo substituents at positions 3 and 5 as well as a hydroxy substituent at position 4. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dibromobenzene and a member of phenols.
53356306	-5.2800255 5.823923 1.8256586 -2.083 -0.9652365 -16.931625 -5.8798704 -1.8644357 5.594806 2.0703363 10.661091 -11.566752 -2.3783498 17.75333 10.568159 0.13554603 7.7191052 -2.3877473 -24.166874 12.803777 -3.2114768 -9.821747 -0.40223792 -8.536891 -5.8656464 -0.20991601 -1.7417928 13.738539 -1.2780285 -4.44835 4.253231 -2.3514242 6.3542895 9.597105 7.5863314 4.3588595 -2.1886144 7.100292 3.0769145 -2.9245505 -5.6454434 6.9456415 -4.840907 -9.35899 4.6452165 -8.063858 6.791026 -4.809359 3.9700186 14.503804 10.129803 -4.764978 7.4567084 4.9337144 7.2385483 3.0677357 -7.132456 -0.16717952 -6.1969137 -3.0082178 -3.1449363 -6.162807 -5.10471 8.124983 -1.1749849 -5.7727203 3.7290084 1.3882537 0.91869444 2.3594034 3.3497996 0.87984693 -4.7211013 5.72711 -2.7564752 -5.6767225 -16.937914 16.770174 7.4019384 10.289227 -4.325066 -9.1591835 -3.7293944 0.6460119 4.3269205 -2.9121113 -1.4440701 -3.3274622 16.188766 -4.6584806 -4.467392 -5.292427 1.9059309 2.281727 4.939572 0.61996937 7.827458 1.431423 -0.7262079 -2.734306 4.0363755 -9.330845 -12.418102 -3.8213556 5.5952425 5.3873796 0.13749816 -10.505333 3.4544613 3.541222 -5.7309985 -0.5511894 -4.32576 -0.77917475 13.4319515 -5.631418 -0.29933405 1.5170292 5.7918715 5.9250226 9.669541 0.4730142 -7.835814 -2.8269317 10.3625965 -18.144115 13.844362 7.5732894 -11.357957 6.0746 2.174223 2.5392084 -14.37344 7.625873 18.98725 9.124575 0.98075944 -2.4458003 9.928831 13.630694 -9.043617 -1.8598326 -3.6830156 3.0706344 18.720213 -12.642331 -5.4800186 5.822351 -9.430625 4.8842425 11.99952 -0.32224342 -18.595453 5.2057304 -3.1448958 9.806485 14.480736 3.782328 10.848345 -10.075267 -14.569643 0.79800105 -5.123188 -2.568826 13.1211 -6.193219 22.212421 11.37095 -8.646722 -3.4041195 6.9266944 6.9021854 8.563855 -2.4890573 2.9507532 -1.1843723 9.430704 9.397715 -6.7919517 0.88118505 -0.06830973 0.36133534 -12.0760765 -4.1600566 6.0578866 -5.524448 -5.8440094 1.0264313 0.6883489 2.5434957 4.195765 -0.2406753 4.1682043 2.1128893 -4.771854 2.4181678 4.3684773 -4.1785035 1.0401453 -0.7411355 2.3754823 -5.2705574 5.9438086 8.732445 1.8807214 -0.9994817 -3.8793793 0.8972591 3.7363257 7.4896913 -2.722744 3.513588 -3.4502304 -3.916364 2.4446645 4.173078 -2.3506668 6.023838 4.3810644 -4.2220836 5.0389752 -7.976316 -6.3963923 4.3429203 -8.623769 -6.675744 3.8203797 -0.5760457 2.8673036 -3.6662452 5.2173877 11.723642 0.55987656 -3.8381128 -3.4403987 2.6749747 2.7100718 0.13877204 -6.025807 -4.3765364 -1.1757733 -4.218572 -2.6420426 -1.1564599 4.527514 -0.7064307 4.343953 -3.7246046 -2.5724878 0.7743356 -0.07388885 6.766866 4.265586 1.4941225 -1.4680791 2.897771 -0.8069152 -11.945945 -0.48843473 -2.687945 -5.422706 -8.0407095 -4.115032 3.54558 -4.93195 -1.5207201 -0.91673845 3.4045043 2.480158 3.8631542 3.2458363 -5.171602 2.6332161 10.153883 16.150425 2.217909 4.4675536 1.7730182 6.806123 1.3660129 -10.094537 -8.556307 -9.305184 6.7227445 11.653555 -7.858305 4.6937094 -3.4812438 10.317873 0.3636006 2.92824 0.08645244 16.349785 -4.2548785 5.1580224 -9.411476 -1.4483278 -4.613566 5.98027 9.451064	1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-3,5-dimethoxygalloyl)-beta-D-glucopyranoside is a beta-D-glucoside compound having 4,5-dimethoxybenzene-1,3-diol as the anomeric and 4-hydroxy-3,5-dimethoxybenzoic acid as the substituent at position 6. It has been isolated from the stems of Gordonia chrysandra and exhibits inhibitory effect on nitric oxide production. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a monosaccharide derivative, a dimethoxybenzene and a member of phenols.
10155076	1.4129412 5.263408 0.11800437 -4.040187 -3.1565883 -10.990338 -1.633138 0.6126994 1.7723913 3.861042 7.577016 -6.216932 0.2620867 6.116366 4.9430075 1.6714652 6.701898 -1.7622336 -13.731306 7.9150457 -3.3825512 -10.543497 -3.1100159 -5.780633 -3.16894 0.06310937 3.7853127 9.242418 -1.1479514 -4.5794306 0.20566949 -2.964984 2.1044493 6.2975187 8.068059 2.8503582 0.51470417 4.7499995 1.1665136 0.73219573 -6.3940644 4.2756805 3.600403 -3.3037553 -0.70509434 0.81114954 3.4981894 -0.24170315 -2.8426266 7.6893063 7.9006863 -1.1328039 2.0252178 2.130699 2.544261 2.8810534 -4.5351305 4.862646 -0.7367911 -1.0985948 1.654131 -2.7876353 -0.9397933 6.6383595 -4.551794 -0.3184693 2.65198 1.7569376 0.14768332 -2.8323493 3.0741668 1.6506727 -6.1369376 1.0589626 -1.1157473 -4.3776717 -9.10166 9.659767 5.799556 7.254285 -2.7256567 -6.1029315 -1.5180568 3.0835953 2.6212947 -3.7799695 -0.9760078 -2.1700263 7.571835 -2.2855704 0.87314457 -4.0837164 -0.08550158 2.6717057 -0.24435042 1.1071224 4.8452964 -1.3573815 -7.093715 -2.6899872 4.490553 -4.2352333 -8.275843 -2.4728708 5.1730785 2.9445374 -3.4643366 -3.7200868 0.77295905 2.0660453 -4.6522174 -0.42704606 -0.45775354 -1.5425539 9.114656 -4.8272104 -0.23547941 3.7816603 4.37333 6.1404395 3.4804041 -0.5254788 -5.2609076 -3.664364 6.5081234 -9.228204 5.9886537 7.615925 -6.601653 4.141391 0.56900704 1.5731635 -12.374371 3.1909943 12.100508 4.092762 1.2467979 -4.3614902 9.809027 8.643571 -2.5356648 1.1118639 0.045192882 3.1475377 11.28924 -9.554006 -6.56418 5.963604 -4.340046 1.514853 4.43676 0.55648637 -10.179944 2.4131486 0.9464101 3.2446542 8.235994 3.9875104 5.8314366 -6.457892 -8.167101 0.54089993 -2.1187863 -0.7782511 2.6413028 -3.2626948 15.075364 6.696088 -7.544718 -3.6991382 1.6853101 6.4692674 6.1216807 0.08805944 0.015498903 0.34063905 7.9450984 4.8461204 -3.989839 2.1793542 0.6959529 -2.4242122 -11.320734 -0.4137383 2.466925 -0.98172176 -4.7432165 -0.8315578 -1.007185 0.22477081 7.494528 4.1348534 4.261234 -0.95860296 -1.2919126 4.3090296 8.211958 0.19783166 1.7790533 0.42954233 0.7273332 -2.431714 3.6799808 5.699741 1.0747308 -0.83439654 1.8806407 -2.5378046 5.3669977 4.343834 1.2345648 3.4862561 -1.3008182 -2.5163784 4.192159 1.7498912 -2.566821 -1.4429052 2.075221 -1.7502022 1.6911896 -2.0823352 -6.165081 3.5377302 -6.3341784 -2.1436353 -0.774811 3.012809 1.2904929 0.1678007 4.9415164 7.200406 1.2783825 -1.2392141 -3.157173 0.04388111 1.0148389 -0.100886844 -5.4162297 -6.386639 -1.4747556 -2.2013657 -3.150266 1.6402547 2.0499144 -1.3204824 -1.4113253 0.23787591 -3.608234 -0.057324976 4.0545664 4.0469613 -2.0799806 3.121619 0.18115275 2.248539 2.701942 -5.922421 -0.74317354 -2.0127308 -3.3093276 -5.4859295 -4.091084 0.45995554 -4.12232 -0.2921844 4.8354535 0.6143152 4.410129 0.2081567 1.2435068 -0.50529623 -0.7241057 7.2031865 6.2693343 2.1166523 0.6010296 1.9733912 1.7669445 0.11785054 -6.038377 -2.984513 -1.4630363 3.1040812 4.120736 -5.72822 0.22902866 -2.0184984 5.762778 2.674323 2.724528 -4.1589737 9.436708 -0.27860677 0.1631768 -9.029604 2.6716123 -3.560186 5.028575 4.819041	1-O-caffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.
9543226	0.25335062 2.9232855 -2.323449 -1.9342681 2.2348413 -3.2476 -3.5089667 2.2300634 -0.7936503 1.2887392 3.0853188 -5.2295656 0.7734387 4.358553 2.7277133 -1.5512707 2.7965093 -1.6824473 -7.038097 2.3914719 -2.3320994 -3.3912587 -0.36057118 -2.6349041 0.30388716 0.9216504 -0.25044453 3.0799785 -1.6078739 -3.7871532 -0.016946431 0.008294851 2.370768 4.2805777 1.1707013 4.0142303 -1.0203149 2.7423217 1.6697094 -0.30458888 -1.6307627 0.6361132 -0.32097003 -2.3300054 -0.9623572 0.5067994 3.737983 -1.9241385 0.8101162 3.1211886 2.3295429 -0.7123205 1.8750056 1.8944398 -0.6725992 0.14296234 -0.5542631 -1.8306636 -2.3119583 -2.1627755 1.0250853 -0.8708585 1.3056579 -0.2977894 -2.3187613 0.26734272 0.5816872 3.4090614 -2.860602 1.7581431 2.4180932 -0.004924707 -3.3619688 -1.041598 -1.9787085 -0.50149584 -2.4139242 2.9997427 5.0892043 4.9627895 0.51115453 -2.7877176 -0.8492458 2.5101585 0.23473327 -1.2251668 -0.800061 -0.16318604 3.3020904 -1.4171797 -2.5081596 -2.2704062 -0.53583467 0.51405704 0.58082104 0.8008717 1.4279536 -0.43749297 -2.957838 0.76774526 -0.33943313 -2.9054432 -2.7118976 0.33865595 1.2569417 -0.48937243 1.497361 -1.9709847 2.067651 -0.3293543 -4.311102 -0.4308273 -1.566407 -1.1084005 4.1021266 -1.8719852 2.157167 0.72452205 0.8767012 4.1099906 2.7662926 -2.0219023 -3.2518609 -1.2982433 3.4705055 -2.5735242 4.964237 1.5652105 -1.9059366 1.6998397 2.7624848 0.6761051 -3.2486541 1.6273859 3.927994 0.6495688 -1.8058542 -1.777969 2.8220336 3.984469 -0.48123696 -2.0461397 -0.8377954 1.3473257 4.982447 -2.8703992 -1.7657292 2.7283983 -4.0979214 0.24799234 4.793187 -1.5347222 -5.880125 0.2922297 -2.0155985 0.5254915 3.3717444 0.6530388 0.691966 -4.1215577 -0.82647914 -1.5441499 -2.9346995 -1.4823012 4.590068 -2.275566 4.9010954 3.4772162 -0.4166534 -2.3311477 -1.1039867 -0.8728129 4.52914 -0.8918082 2.226382 -0.79654855 2.9153044 1.0286248 -0.71637464 -0.1711753 2.5108235 -1.3381822 -1.675184 -3.0019772 2.8788788 0.56155324 -3.041843 0.56511706 1.6937122 0.9836108 5.1213226 -0.2516796 -0.27407175 0.054581784 -3.5025191 -0.32292843 -0.62126625 -2.0990298 0.3513449 -2.5367281 -0.19985662 -4.350951 1.3612742 0.8416083 -1.2215815 1.0502472 0.4865649 -1.7787588 4.3326435 1.5360721 -1.8566324 6.0265994 0.8902944 2.9575596 1.9231561 0.7670133 0.09061539 3.6525385 -1.091169 -2.2379677 0.5219784 -5.677549 -4.24753 0.033786222 -3.4150422 -0.71525466 3.5976975 -3.576809 1.4125217 -3.0872478 0.81685525 6.501188 -0.10212157 -1.5860198 -0.82298213 1.3913101 0.46560925 -0.29291663 2.8051975 -0.3147279 1.5020624 -2.2070897 -1.0990992 1.1992964 -0.7941052 -1.4116147 2.6328351 -0.68704116 -0.5872264 1.6250321 0.91030806 2.6609259 2.8706315 0.8018253 -2.0502834 0.9056388 2.2290053 -3.0585093 1.0515158 -4.021711 0.84405875 -2.1807754 -2.2252917 2.908323 -2.1066306 0.3155469 0.8613148 2.319691 0.3821179 3.467737 0.8239583 0.92323405 2.343277 2.9669013 4.4772305 -3.7876956 3.147661 2.2330678 1.3248856 -0.008518549 -2.4362133 -3.6251254 -0.5920005 3.4999094 3.0303879 -2.691892 2.319163 0.6621487 0.8841104 -2.6282473 2.2781546 -0.60356987 2.4855251 -1.9954355 0.4951582 -3.4394398 0.7308114 1.5872264 -1.3184931 0.08051744	2,4-diamino-6-hydroxylaminotoluene is a member of the class of aminotoluenes that is 2,4-diaminotoluene bearing an additional hydroxylamino substituent at position 6. It has a role as a xenobiotic metabolite. It is an aminotoluene and a member of hydroxylamines.
105039	-1.1502647 1.084733 -0.6181135 -3.055488 1.4283289 -3.1876216 -3.7950401 1.3198555 -2.950157 0.54354596 5.306751 -5.645326 0.29925525 5.244627 2.6925986 -1.264194 0.8259607 0.24066149 -6.217944 3.2497172 -3.2492108 -3.6950014 -2.997454 -3.45651 -0.8147486 0.6361436 -1.0986005 5.873429 -0.725062 -2.3325992 3.0003831 -3.3260396 1.4376172 2.4995823 1.5473338 3.0304732 0.19254868 2.6492372 -0.7979932 -1.3404206 -2.4556677 0.00093251467 -0.024847077 -2.3470366 0.27482045 -3.8450377 4.7127023 -2.7557642 0.63289964 4.745851 3.7829895 -0.5000644 3.1395562 2.805784 0.5998025 -0.062286086 -1.7040305 -0.8874344 -2.6003907 -0.718865 -0.27721107 -3.0968435 -0.17528223 4.0474567 0.42685774 0.20597354 2.2404854 0.15249465 -0.10279207 0.94006425 -0.55896086 -0.959503 -1.0123411 0.6355661 -0.97830003 -0.020622522 -3.2711408 6.015432 3.8654733 2.6413884 -1.02628 -0.56981444 1.3028625 1.8658497 1.0182842 -2.0425708 1.726141 -2.7737954 8.079176 -2.0452425 -1.4352489 -1.782124 -1.1590903 -1.1146268 -0.7799362 1.8135511 -0.21732564 1.7338623 -1.8569427 0.81424356 0.9143895 -3.3774898 -4.197954 -2.812847 2.6742327 1.6368 0.11267964 -2.0815907 1.4003444 2.4879029 -2.9544835 -2.3692825 -3.8778617 -0.21658106 4.292623 -2.6324396 0.4900536 1.8578043 2.2353106 4.2601485 2.0971332 0.56883895 -1.8064302 1.5977931 5.0642715 -6.6666512 4.6655493 6.0135465 -1.0476209 1.471046 3.602957 0.6524697 -5.3748956 2.737494 4.5688357 2.4950004 -0.46710527 -1.632744 3.901838 2.6779206 -1.2612729 -0.692332 -0.10688856 2.7947736 3.8419154 -5.9105105 -0.05030051 0.6826411 -6.044703 0.17530873 2.2323964 -1.5719106 -6.9740415 1.8205148 -1.2134528 -0.39004487 3.2234297 0.14171362 1.5430411 -4.250324 -3.2013054 -0.31045806 -1.7732036 -4.3601546 4.83925 -1.2178711 5.589701 3.1627214 -1.3800032 -2.4627917 -0.35424227 3.2233424 3.000078 -0.43338013 -1.2322227 -1.6330808 4.2460365 3.0561886 -5.148837 -1.7927525 1.9262923 0.500464 -4.4563594 -0.25538504 3.496985 1.4820507 -1.9099178 1.9001236 0.798258 2.5399594 3.4583006 -0.63878995 -0.88487333 -0.41144937 -1.5666441 -1.4634899 1.9947357 0.4799714 0.96422195 -0.18001081 0.8570651 -3.7661173 0.8425046 2.6102173 0.11824563 -0.46756893 -0.47066137 -0.37211958 1.6904725 1.2911156 -0.5728798 1.3299301 2.0730677 -2.1093693 1.9639975 2.9305136 -1.2899259 1.1381713 -2.5985818 -0.826486 2.6396372 -4.3536015 -4.8931518 -1.5841111 -4.2113585 -0.33320832 2.8133528 -1.783647 -0.26094612 -0.54599607 1.0993328 2.8604028 1.699267 -1.9159969 1.0652853 1.0553303 -0.59394467 1.6970615 -0.88256824 -0.3665336 0.42828667 -3.3077834 -2.0488338 0.0030645467 1.433528 -1.6504852 2.3008292 -0.18492079 -4.6372576 0.41360772 2.3440013 4.7523484 3.911759 1.6887088 -3.7117705 -1.0942378 3.3953152 -2.318721 -0.83945256 -4.2830057 0.12595364 -2.4612951 -2.8524752 1.8270715 -3.3121772 0.8383056 -1.2141867 0.8738003 2.2851777 3.1330824 0.5126267 -3.728712 0.56971395 3.428778 7.458027 -4.0493207 1.7312943 3.4573407 -0.12065348 -0.039941695 -6.6823006 -2.696091 -3.2757974 6.6901636 5.256114 -1.511257 1.1022073 -0.62107503 4.6116714 -0.22121182 2.464376 1.2974161 4.584875 -3.5398946 1.2533048 -5.1095915 -0.5033479 -0.8766083 -0.35968307 3.5895982	1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.
12462	-3.5657783 1.2100589 -0.05104834 -0.24590605 -0.28914288 -3.7956083 -4.212538 -2.4978094 -1.2270535 0.5541159 5.587626 -4.388899 0.50395733 8.430621 3.9298186 -0.11044593 1.7286347 0.1933727 -6.8104362 5.079709 -0.0019329786 -0.35174936 1.9042301 -2.7568095 -1.6740447 -1.1963333 -1.9995034 5.635728 -0.115054674 -0.737535 2.5155487 -1.0204637 2.2448378 2.6728678 0.6230694 2.6463962 0.03625422 1.0846424 0.73484474 -1.6916308 0.07686183 3.3935065 -1.2867892 -3.824239 2.1750815 -5.6562805 3.7791512 -4.4686065 2.0703123 1.9784102 3.653341 -2.305893 2.0974586 1.8872007 -0.22990125 0.9595891 -1.529674 -2.150134 -3.506116 -1.6091301 -2.434464 -0.8237314 -2.7095351 3.8925946 0.6584617 -2.9085383 0.24607682 -0.6695461 0.5385108 2.2594588 0.25427058 0.21744046 -0.38673538 1.9893088 -0.78365594 -0.88285995 -4.667371 6.0407395 3.2201135 4.53844 -0.97849524 -2.6924748 -0.6113258 -0.31618723 0.823106 -1.3092701 -2.2690783 -3.6599758 6.6627226 -0.8307177 -2.3291266 -2.522474 2.149392 0.3995046 2.7542248 1.9592204 1.2429944 0.39253506 0.14895354 -1.0032774 -0.26077595 -4.1225567 -2.8622093 -2.484483 0.62227815 3.0760338 0.47735414 -6.1355944 1.765434 1.6211169 -1.628089 -2.1440332 -4.205684 -0.937142 3.908083 -1.0568674 1.6975688 0.6858552 0.08079206 0.37994105 2.3080502 0.4441041 -1.0000618 0.60302603 4.2433767 -5.7811728 3.4979618 1.8043009 -3.174705 1.3724753 1.8486706 0.7321026 -5.085852 1.8758414 4.119922 2.6108592 -0.41431683 -0.400298 1.2296168 3.3367517 -2.8284826 -0.40835574 -2.518883 0.7626576 5.315846 -4.6578355 -0.8389959 0.07337877 -2.1265118 2.1274803 3.8364992 -1.6348006 -7.0829964 2.5788312 -1.2281578 3.086539 2.8142276 -0.6713293 2.3763485 -4.4136515 -4.0947423 -0.081966825 -1.5079776 -0.76352865 5.6377363 -1.981731 5.2323446 5.0304976 -2.4766364 -1.2342108 2.661507 1.0747275 2.3348722 -0.35887602 2.6904397 -1.8169723 2.529517 2.3469589 -3.8343947 -0.8758531 3.0291994 0.42037278 -2.5267992 -1.7381943 2.7549632 -1.7650082 -4.066087 1.8493999 0.17868203 1.1688765 0.06981978 -1.9980654 1.4441228 -1.554174 -1.717027 -0.07964033 1.3669314 -2.819025 0.8447818 -0.09715527 1.9080989 -2.0045805 1.9887183 1.9765873 1.2423332 -0.1366128 -1.4688103 0.3449815 2.398928 2.2784665 -1.9561098 2.1626484 -0.052573726 -0.8793061 2.2254977 0.7077898 -0.79573834 3.5559366 0.6742332 -0.8535261 3.357192 -4.3724265 -2.5777073 0.26686555 -3.9158983 -1.3225931 4.3661146 -0.44593257 0.032066118 -1.6083184 1.8616278 5.6394525 -0.76673496 -2.1032333 -0.2378059 0.8557381 -1.9192775 -0.014282085 -0.94811946 -0.7520237 -0.39133844 -1.1710576 -0.39580214 -1.1694474 0.35674873 -0.58638513 1.8875601 -0.9233811 -1.4123342 0.8263005 -1.9534949 2.149473 4.149628 -0.78937817 -1.680733 -0.7199898 -0.4279573 -2.9542286 0.5179386 -1.9350836 -2.2521436 -2.4834347 -2.8572476 2.2303426 -1.8486394 -0.5173017 -2.7047317 1.1464243 -0.6190301 2.5241716 1.2546583 -2.9970164 1.3247364 3.50409 5.2516627 -2.0460377 2.883845 2.7034922 2.5400877 -0.62277377 -5.6547956 -3.4852371 -5.9479156 4.3271804 3.5091903 -1.5892749 4.2837086 -0.090519026 2.460263 -1.1068412 0.878724 1.2232605 4.8916683 -2.572743 1.6007141 -1.5930129 -1.5564578 -0.5378995 1.1404402 4.5843916	1,2,3-trimethoxybenzene is a methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has a role as a plant metabolite.
122706220	12.250683 24.475143 2.4305952 -8.5798645 1.6280979 -29.979576 -9.0676155 14.459458 8.079051 21.376417 21.39254 -19.294464 -3.6106951 18.835724 8.033219 -8.978871 13.575991 -4.1015286 -37.92287 17.526506 -28.530287 -26.117191 -27.438162 -15.360532 -24.811766 10.043187 4.743454 30.688654 -8.272332 -20.33213 -0.99356294 -0.13763893 1.1105014 20.567572 27.39766 7.9875436 2.2084246 20.499044 -6.0672507 5.5446177 -18.689507 1.4588841 6.818283 -9.043047 -17.606617 -2.4353333 11.909253 -2.674975 -6.3417377 11.571395 26.43907 -5.336112 18.14498 8.345288 20.673044 0.6268699 4.372653 3.2302039 -10.553393 -11.35229 11.455108 -17.236687 5.1853504 18.924637 -6.667806 -2.5878708 10.840198 6.8347096 6.7279725 -2.4223335 -3.264276 10.375169 -24.430077 5.8198605 3.0179944 -3.9401753 -21.079357 15.548717 10.277562 10.096288 -10.084793 -13.479455 -2.9216497 13.717686 4.762312 -9.2989 17.700846 5.082453 27.164656 -12.87616 -0.74833745 -3.2169478 2.7917309 4.6906896 -11.347563 6.9542003 13.948657 -0.49576902 0.9839404 0.95025486 8.984099 -0.71308696 -19.030142 -1.3245366 3.0589643 -0.16312425 -6.354007 -9.892064 1.9489553 28.071144 -27.16448 -3.475064 -6.92204 -2.155994 21.68099 -4.7211504 -3.8944576 -1.5995789 18.717703 18.762499 21.983213 -0.6357067 -28.487883 -3.5171134 18.201233 -31.889044 36.56418 19.874594 -6.892483 27.82834 16.683804 2.3330956 -25.136948 17.86605 31.493475 4.922726 13.327566 3.5021873 32.692448 22.140121 -6.4429746 -4.8262186 4.8911467 21.422335 25.828289 -24.909487 -9.780974 29.023273 -24.846724 2.5813344 11.6528015 -1.7960703 -28.657383 3.034047 -0.58383757 1.7413124 23.575897 22.942104 26.104229 -13.173887 -18.178194 5.4810147 -26.847063 -14.475026 -2.3566804 -15.017709 33.167812 11.763324 -23.035627 -4.337418 5.5349183 14.946047 12.230643 -5.239565 -0.29817525 -11.275084 22.208231 18.159697 -1.1715634 -2.7036383 -0.26135975 6.088329 -14.422215 -4.5289145 15.614597 0.7471634 -4.50669 -1.9920598 6.0213733 2.954336 21.431284 18.506638 8.298484 -9.376108 -6.7281027 6.261314 9.556437 -3.026494 -1.5041174 0.8649819 -5.7216997 -11.768047 17.42268 23.809374 7.5935965 10.787466 5.827632 -4.012947 15.2232065 18.25632 2.7649035 1.6761545 -5.409009 -1.1140976 0.6579046 13.14204 -2.9337122 3.6854131 11.248023 0.6532965 2.8261182 -15.361005 -12.419936 7.653432 -14.891121 -18.386192 -5.9560313 0.8655004 0.8736038 1.8096834 -0.82656723 12.1759615 -0.4340951 -8.159456 4.409328 4.6990175 21.835566 -4.597399 -0.8351497 -12.852801 1.6105826 -1.6410176 -6.26172 -4.311102 7.5554 -2.2372444 2.9111147 -1.028041 -4.8010163 -6.6229935 17.24636 9.056332 3.2177632 2.7797384 -3.4316702 15.17716 9.929856 -21.051033 -3.059649 -0.9285846 -7.003484 -6.000089 -6.724 -1.2905861 1.6046283 -7.4068336 7.3917184 1.9740658 13.859822 -7.1511693 -1.4637313 5.3884807 10.442049 6.350264 30.251675 2.6777015 -1.0704708 -14.570743 -1.4777502 -3.5701797 -6.100424 -10.72965 -8.082439 1.8604909 14.865482 -16.471102 -11.523216 -9.163519 16.334042 -1.7153027 17.71397 -0.1662389 25.893873 -6.355679 0.029704884 -26.568798 -1.5413344 6.2994027 7.102094 11.605596	7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-) is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is an enantiomer of a 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
5280613	3.8629863 8.1905155 1.1970457 -5.8896937 5.29159 -7.9877505 -3.4018102 5.4496956 -5.8588443 4.681969 9.715543 -10.023554 1.9345983 4.316764 0.29517168 -4.662516 -1.7882338 4.513789 -17.669132 3.0944889 -6.096757 -7.6489353 -2.7326014 -10.763582 -7.651414 8.9139185 -0.5613145 12.086091 -6.3097034 -8.464268 0.93759966 -4.957171 -1.6637568 6.2400236 11.355639 7.5277495 -4.171787 15.993886 -2.7600865 5.0012565 -3.2467637 -7.8393116 -3.8942556 -3.4534552 -13.297224 2.3071508 1.0895792 0.9317862 -0.23620723 3.8919249 9.565406 1.5547075 7.5247917 3.1941981 7.3591304 -8.334969 1.1929672 -0.47526675 -1.9445736 -8.062004 -1.1047844 -12.473431 5.404616 14.577704 3.8005123 2.074926 1.1982539 -1.9802752 3.974826 -4.555157 0.68149316 1.064885 -7.710581 6.576057 -0.5993679 4.2379084 -6.2726517 7.4747195 1.9054738 5.1975546 -6.8549304 -0.55307883 0.9406746 7.571439 0.3855781 -1.7619164 6.157889 3.0662239 14.58207 -5.4518523 -0.81476563 3.7996495 7.9383125 -3.363203 -2.1477833 2.3387835 4.3777504 -0.115167044 5.7050366 7.8980737 8.155324 5.7796063 -4.202417 -1.328172 -9.729307 3.48074 1.5881937 -0.14091276 5.7047997 11.468872 -8.499354 1.8274177 -12.189964 -2.43149 5.853585 3.2952347 -3.787203 4.479365 6.9154253 9.963041 14.075021 2.9054654 -10.120148 2.2796357 4.9012885 -21.702583 12.728846 15.400502 -1.1848254 9.095031 12.252066 -7.060663 -5.7847457 4.448027 9.706508 -1.9950863 5.82456 2.2311466 16.535423 1.0345873 -6.168231 2.4350743 1.755895 5.6587596 15.268465 -16.424007 -3.4393904 14.668286 -11.128303 1.1094745 5.6500893 -0.7844143 -13.434856 3.6552646 -6.514273 6.5197887 5.1479683 13.781895 17.11806 -2.3563886 -8.829785 6.077283 -8.288509 -8.131838 10.682267 -0.65836513 7.7749047 10.801762 -3.4954069 7.4013214 6.4767365 14.199309 0.66391647 1.1165886 -2.8987749 -0.69158113 20.628494 5.2059813 -10.582371 -13.522145 0.3027116 2.3027716 -7.4271884 -4.4668517 10.236182 5.276914 -3.7507212 -0.100674726 5.178246 7.7329764 6.8130007 15.8316145 -1.5269921 -4.000415 0.8863983 3.2163084 1.1797233 5.986005 3.7374117 1.0023723 -6.6397247 -1.5546339 4.3659544 1.695948 6.694763 -4.119039 -0.15826918 -2.4832702 3.5325212 1.40575 -3.1248393 -0.8658627 3.0597577 -7.5515447 -2.430814 1.8059244 -4.137972 2.6647804 11.679377 -4.105567 -4.522681 4.909212 -4.6144857 3.6112027 -18.38018 -1.1117177 -8.829746 -0.9826756 -3.5118184 7.502529 3.0668936 5.300199 -4.854237 -5.390269 3.1254127 -1.3521637 11.958155 -1.4500157 -7.43765 -2.1409984 -1.6923257 -1.9570439 4.9098043 -4.8925924 6.216979 3.7229354 -1.4579451 -2.899527 -2.6480875 7.8834586 4.6134214 3.3087912 1.8265688 3.645681 1.8391374 -2.16498 5.504672 -8.174934 -7.3910036 -4.273091 3.608761 -5.899094 -2.2414799 -6.36581 10.619065 0.49907768 4.9677877 -6.180521 7.9886904 -3.8077273 -5.6030316 -2.2572699 2.4841692 -0.6934633 5.262122 13.334851 -2.7817183 -5.6257734 7.379146 -4.951669 -2.2749417 -2.7151098 -5.318109 0.34281695 9.91071 2.1982274 2.8570964 -1.1164224 6.465674 4.2212696 9.001539 2.3279223 7.0096865 -4.5067797 5.281442 -8.230929 -0.83256435 5.007451 4.576858 5.3946633	Sphingosylphosphocholine acid is a cationic phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a quaternary ammonium ion and a member of phosphocholines. It derives from a sphingosine. It is a conjugate acid of a sphingosine-1-phosphocholine. It is a tautomer of a sphingosine-1-phosphocholine(1+).
3276	0.18355945 5.890107 0.9118456 -4.0981073 1.2911533 -4.8438463 -4.646876 4.2372775 -0.91353023 4.0063925 5.4690766 -4.971556 -0.12556252 0.76366436 0.89083093 -2.3562617 -0.8503034 0.20310538 -5.502034 3.8208666 -5.929716 -3.6261027 -3.992155 -5.2461467 -2.9720871 1.4219203 1.073777 3.264881 -2.5938418 -5.49958 -1.1960734 -2.5225742 0.37025663 2.4730597 1.8742667 3.4459465 1.3460155 5.376646 0.39988756 2.7730951 -3.1173167 -2.1613848 0.7208516 0.43124902 -4.1002088 1.4215882 3.6943002 -1.1582801 -2.312499 1.5561416 4.7728777 0.08231052 2.7051783 2.9410522 1.5097035 -2.2509344 2.2557528 -1.0477767 -2.5883875 -1.738991 0.77497685 -1.6834754 2.8653593 0.65538645 -0.6726662 0.68247056 1.7163159 0.55192244 0.04698955 0.8860156 0.5105239 -0.39708462 -1.8354462 1.2534629 -2.7991464 -1.5148616 -1.8061157 3.0511703 3.9499025 0.9756901 -2.4816408 -4.7597547 -0.96504843 1.7236377 1.4962515 -1.4432691 0.53232414 2.395764 4.6941767 -1.2959002 -1.7472174 -0.8223194 1.4223218 1.7578202 -1.5406047 0.91861874 1.2750489 -2.159827 -1.584255 1.0973756 -0.7170801 1.5629376 -3.0721161 -1.182214 -1.2292861 -0.8246232 0.94787896 -1.1597859 0.97809714 4.178344 -4.4736066 -1.6133894 -2.8391666 -0.7716582 2.8784044 -1.5386043 -2.1858695 1.6086291 0.980683 4.343971 3.944632 -1.0386945 -5.2321177 -2.5250468 3.053696 -2.8349175 5.967715 4.1100597 0.10383939 3.3883839 2.2986999 -2.3042645 -4.9085326 3.827203 4.172712 0.8963157 1.0026554 -3.1960175 7.5849233 2.9434214 1.1176231 0.37982863 1.0003084 4.0499516 6.542655 -4.869717 -1.8348371 7.359298 -3.3659415 1.3580425 4.7759 -1.7161827 -2.8669608 -0.31847924 -0.8580632 0.606228 5.1490717 3.2171881 4.1583023 -2.0034208 -4.6335955 -1.1860734 -6.367927 -2.0230093 2.0991309 -5.1742506 7.751362 3.4644816 -4.255597 -0.19530854 1.4093329 -0.61791456 4.1664057 -1.9471284 2.8219433 -1.6125216 6.073303 2.9100878 -3.725995 -1.5243963 2.5454023 -1.1156546 -2.9727 -0.018877491 2.8515997 1.6658887 -2.3605359 2.420172 -0.73668814 -0.051286273 6.532453 3.383174 -1.0367086 -0.9772338 -4.361681 0.5454996 1.0009589 0.12749986 0.06767453 -0.925228 -2.0754218 -3.9743946 2.9060848 4.6989317 -0.41585374 -0.08518273 2.2223094 -1.3829486 2.7293115 4.127127 -0.10554236 2.7267358 1.6408522 2.6436632 1.8841262 0.39215407 -2.4974236 0.5950081 -0.52547926 -0.45165056 1.381276 -2.8043761 -3.9201915 -0.15475753 -4.4520373 -0.52130675 3.487337 -1.3267069 0.6035868 -3.1825652 -0.8428886 3.713048 -1.1866812 -0.9192326 0.89615566 1.0516199 0.12700108 2.2282069 0.9199347 0.92978597 2.9668584 -3.9076934 -3.7213984 -0.17544533 2.7100568 -0.80562484 4.199119 -0.36684388 -4.2879324 1.4687487 5.029164 3.4214313 4.9221907 -1.6101891 -3.6082385 -2.0820472 3.4820278 -4.560379 -1.357074 -4.5506697 1.3306564 -3.2964644 -1.1701194 1.905323 -0.53541374 -0.9910182 0.84128636 1.7909844 3.8303976 0.82748616 -0.09357935 1.655416 4.385277 4.049896 8.610128 -1.0766386 2.1075785 -1.9951066 -0.6702163 -0.6055839 -2.9992588 -1.0968921 -1.4960955 0.55351615 5.1384125 -1.9196279 0.42651165 -0.91130906 1.5052993 -0.6161291 6.352772 0.7050265 3.2196925 -2.88521 3.2428641 -3.2874267 0.41111487 1.0019822 2.881263 1.8653214	Etanidazole is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitro-1H-imidazol-1-yl)acetic acid with the amino group of ethanolamine. Used as a radiosensitising agent for hypoxic tumour cells. It has a role as an antineoplastic agent, a prodrug, an alkylating agent and a radiosensitizing agent. It is a member of imidazoles, a C-nitro compound and a monocarboxylic acid amide. It derives from an ethanolamine.
24778894	6.9284024 10.865464 4.9145584 -13.285159 7.0804663 -11.1208515 -5.7284055 11.571234 -9.649239 7.934648 15.229457 -15.431791 4.286871 -1.7645237 -2.1497874 -10.009497 -2.3610592 11.998289 -22.62794 0.006480761 -10.060091 -8.927137 -0.2904299 -23.096992 -9.0233135 15.076423 -0.6582804 20.312538 -12.621821 -13.938115 0.88421166 -11.020238 -3.881614 11.03683 16.751947 12.792533 -8.818462 30.5446 -3.3509526 13.282826 -6.083136 -16.34353 -3.9752097 -7.6402116 -22.434946 1.6267588 -1.1117195 4.720835 -1.5716484 9.249827 17.693722 5.2816515 14.089609 8.795969 12.700184 -16.361176 2.3745034 -3.4625108 -2.132358 -8.573668 -2.412112 -21.898186 3.533422 25.164295 10.703714 3.2272513 0.48359454 -4.4442873 10.849264 -6.302135 -0.5262651 -1.1955084 -11.697568 12.99369 -3.162834 3.4241936 -8.002252 12.702578 4.0730047 6.1418447 -12.682976 -2.8240392 -0.008263379 13.1705265 3.018797 -0.44052196 9.58953 8.336658 25.924202 -12.115366 2.6609502 12.091705 14.282446 -3.7709315 -2.4957695 -0.5413425 8.3538475 -1.2101501 13.17753 14.635665 12.112234 9.786183 -8.877332 -1.2810453 -21.940851 8.934131 4.068433 -2.9361866 9.321122 21.958097 -11.918666 8.321181 -19.99225 -3.3962216 5.9484887 5.3916597 -5.1212816 7.306703 12.535485 17.425447 26.193386 5.034714 -14.353153 -0.38574955 9.413556 -37.867348 19.761892 26.18732 2.919845 17.643644 23.176569 -15.15212 -9.887046 9.747314 15.920611 -2.4477637 10.571899 6.208302 29.062065 2.2704217 -13.727518 3.0081398 0.1389373 9.148663 25.327156 -31.567991 -7.0463014 25.125875 -18.813414 2.4548647 7.951175 0.7288232 -18.8705 4.4950647 -11.043134 9.764385 10.968917 23.64745 33.03018 -3.097318 -21.109634 8.113784 -13.914048 -15.703883 17.914124 -0.26810512 12.055927 21.395813 -11.568112 16.324188 13.391218 21.271019 -1.8648206 3.7878082 -4.898323 -1.9473927 32.741882 10.078845 -22.29315 -25.356127 2.893471 4.461725 -10.777864 -2.174954 14.928235 9.204127 -6.8718257 3.207524 9.166512 16.64388 7.6817646 29.601576 -4.0730424 -2.853561 -0.8506819 1.5753781 3.3574793 14.232792 8.497574 4.24451 -16.163843 -2.7421086 7.2966366 6.994312 6.906168 -11.705266 1.8932047 -0.30199885 2.7050018 4.206709 -10.696955 -2.5340886 8.843141 -18.13344 -1.9905527 -0.6014423 -11.502235 -1.2002332 22.03802 -6.308694 -7.4813766 13.212253 -12.283285 8.651892 -36.442833 1.8340957 -11.852381 0.0067800507 -10.388677 13.053063 4.8722067 7.345917 -10.82645 -12.553636 4.5084743 1.9279771 25.504225 -1.4825394 -11.493479 0.08474676 -1.7497092 -3.8537252 7.7049985 -7.519027 7.6733985 6.203917 3.8297427 -3.2770302 -6.0851655 15.9647 10.555656 0.97736835 -0.355769 2.0039988 3.5742977 -4.766953 12.163528 -15.8454275 -13.422649 -9.88119 6.3384905 -11.949317 -1.27141 -11.267469 16.515337 -0.5608741 1.5449319 -12.847293 15.395593 -7.442498 -11.484342 -5.873638 6.848374 4.262262 5.2418466 24.93959 -7.5272975 -11.720005 14.697301 -8.889204 -7.5632896 -3.3924503 -9.438856 -3.867178 17.498407 8.48995 6.222797 -5.806698 11.847879 9.494184 18.821726 6.938369 13.032082 -3.271401 11.42467 -14.918904 5.9056377 3.5850248 8.633658 11.998235	1-[(11Z)-octadecenoyl]-2-octadecanoyl-sn-glycero-3-phosphocholine is a 1-octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and octadecanoyl respectively. It derives from a cis-vaccenic acid.
10411574	6.518599 4.7232723 -2.285007 -3.4276974 -6.9772906 -2.9192202 -5.566341 -0.62594277 3.428085 7.959636 12.527811 -10.749495 -0.90242755 17.040716 7.4888897 1.2690204 16.837486 -1.8622881 -10.463891 5.426039 -3.3896432 -14.348569 -7.21713 -0.43369505 -5.8220153 2.8363986 -0.5131941 17.13632 -2.9994195 -9.199405 2.1122081 0.5446076 -0.59648347 8.10292 9.669314 2.451894 -1.1620836 6.126927 -4.5945764 -0.5910424 -6.2322946 5.591096 17.237076 -8.937899 -0.8607657 -0.76225823 3.6032307 -2.796239 -2.1233401 5.623739 7.6709547 -7.7911625 3.5774083 3.585759 -0.7514379 11.920992 -3.318766 7.5504704 -1.7577659 -0.8949765 7.74881 -8.852702 -4.9058228 15.566127 -5.3269587 -6.2925286 2.490981 5.3702216 -0.8303603 -0.584648 -2.6770873 -1.7767171 -8.077049 -3.9682374 4.743702 -5.703302 0.9897799 13.855494 8.509112 8.488916 -1.3143332 -4.489044 -0.7610481 9.11606 3.138981 -5.7748256 0.7951234 -7.247574 13.953053 -3.7768455 4.4764624 -3.5108662 -5.2350206 2.4082568 1.0712847 9.551471 -0.94008094 4.0285816 -11.061742 -3.370322 1.3383186 -15.987627 -8.523499 0.7940058 5.7793303 6.460125 -7.270585 -11.295138 -2.769317 6.5833793 -8.592205 5.643984 1.2115645 -2.714049 10.177207 -6.3236814 1.4630253 -4.5974956 4.981611 11.9972515 3.6587448 5.478501 -5.287356 -3.297549 13.412633 -11.770873 10.040317 3.0630205 -3.668262 8.904279 0.6386129 2.6506796 -14.850134 0.02217792 12.772805 7.158445 1.2971959 2.1825273 13.711315 10.47813 -8.003867 -1.8095653 0.31037325 6.442881 3.052466 -11.84998 -9.476491 3.6325593 -4.0761642 0.34086144 -4.625948 -3.3079445 -13.631194 3.5147858 5.1531463 -0.5303887 5.998861 6.2236433 5.7194757 -6.190572 -3.4561665 2.1258664 -5.99511 -3.9061544 -9.276172 -0.11308842 12.148922 4.4490614 -7.2919254 -6.5558786 1.232135 6.2267413 2.194862 -0.53522104 -2.5905282 -2.2231958 0.020930886 8.043364 -3.5038247 4.2605724 -3.4513028 1.9517434 -12.281128 -1.4524782 7.5155315 -0.94848096 -10.560257 5.5736847 0.88169694 2.37306 10.5095 5.374979 4.7217393 -7.577054 1.8769878 0.18801849 9.827592 -4.9684787 1.957421 0.5767932 3.0578523 0.91311663 6.2294273 9.956838 1.9955306 4.070103 7.7263265 -3.1428287 6.1373644 6.493315 0.4975574 2.4504821 -6.920945 -7.1688766 6.5953403 -1.1432227 0.22758707 -1.3965987 2.613271 3.1786368 7.001884 -7.6154046 -8.145382 -1.7150893 -3.655361 -10.630428 2.0320551 1.3732603 2.7178037 4.3449006 1.0884033 5.9445753 4.8426003 -7.4684067 2.0059958 4.3688188 1.1018821 -0.48790792 -2.634391 -14.027199 -3.4267027 -1.1696291 -8.566503 2.8217623 -7.7301836 -4.6782584 0.41362807 8.09708 -4.7247953 -5.062426 2.2484777 4.433504 -0.46658117 0.46985716 -0.8030014 7.0998664 5.6876035 -5.327206 4.132181 -4.5798216 -8.171645 -0.9608 -8.9113 2.1676376 -8.382668 -4.7230988 3.6734016 -0.7293212 4.7795334 -2.1338706 3.4649498 -0.28020427 -3.5786164 17.72713 8.352048 -4.4324274 -0.81456304 7.3282757 -3.3612154 -6.6349382 -15.928266 -5.2542877 -4.0055065 2.8295941 2.4551325 -8.0358 -9.879107 2.3170164 11.82459 3.9598448 7.223777 -1.234701 15.104584 4.0457497 -5.7444406 -14.468617 2.3586752 -4.7976017 3.6124759 7.4049764	Triptohypol C is a pentacyclic triterpenoid with formula C29H40O4, originally isolated from the root bark of Tripterygium regelii. It has a role as a plant metabolite and an apoptosis inducer. It is a pentacyclic triterpenoid, a monocarboxylic acid and a member of benzenediols.
216326	0.08463319 6.4703145 -5.457627 0.06408935 -2.0099118 -4.0333643 -5.907076 0.93811077 -0.49812752 0.7205294 2.8319576 -6.4683056 -0.32286263 7.89405 -0.61384773 0.23188397 4.809854 3.032847 -6.792655 2.8394985 -3.3983965 -0.92190784 -2.7575767 -3.5197434 -1.2138841 -1.0313306 -1.6270359 6.4804225 -2.2429135 -3.1135626 -0.6046819 -0.99916816 3.1363153 4.5769806 3.153384 2.7155528 -0.3726369 -0.60748094 -1.0521779 -0.6974959 -0.75193316 1.8819782 1.7047367 -2.270069 -2.7003887 -2.559424 4.0383067 -1.2616614 0.10213863 0.11920773 4.5416074 -1.252593 1.2528658 2.493031 -4.161555 -0.26132917 -1.4487911 -3.8753326 -3.6359131 -1.5284622 -0.46862623 1.0527618 -1.8365672 1.6217779 -2.7323644 0.68223053 1.4965949 5.0175486 -2.0913332 2.9809756 0.33279172 2.2510777 -0.52217746 -2.709557 1.9057931 -4.1043534 -3.8116896 7.5625854 7.798547 7.7832894 0.67114073 -5.323263 0.61080027 5.807578 -0.4015515 -2.2330692 1.912293 -2.327531 8.706746 -5.928334 -0.7005644 -4.001693 -1.5624498 0.75662154 -3.374203 4.3544707 -0.87803066 -1.2081321 -4.0025434 -0.27059942 -2.8728333 -5.2191467 -6.524209 -0.56510246 6.1189675 0.28008467 0.6485114 -4.025824 -1.7243503 4.159744 -3.452236 -3.4586718 -1.8428297 -1.4560766 8.405636 -2.718813 1.7222164 -0.0791818 4.2728014 5.1710396 0.60891277 -1.9536123 -6.9948893 -1.4408398 7.0183077 -4.9810305 8.163359 4.1624103 0.7550472 4.702591 5.197489 -0.88335 -6.671808 2.1822844 8.872453 1.9177889 2.845177 0.43146497 1.3144953 6.665563 -0.46122602 -2.4079368 0.084162325 5.189052 5.6453013 0.21205106 -3.4475322 4.830964 -3.3262985 -1.0112813 4.8620243 -1.9438484 -10.741972 -0.09191503 -1.101454 -2.4116385 5.4062963 0.5027226 0.68085814 -5.57612 -1.4494096 0.6692204 -8.641554 -1.6639215 1.6172282 -5.4390388 8.722613 2.9429219 -2.3489137 -5.1643715 -3.1866734 -0.050333306 6.253241 -2.3233774 1.1241909 -2.3835325 0.632963 3.2571669 -1.3572162 4.1723766 3.0641136 -0.5474352 -4.2567105 -4.1014533 4.109327 -2.7576778 -2.4507096 3.7076545 1.3146744 0.48890227 7.0246477 1.2586409 2.941212 -2.3544648 -5.421489 0.8918132 2.8332653 -1.9513831 -1.2535746 -0.045222506 2.1944451 -7.459407 1.8349211 2.888363 3.281744 4.7926908 2.5358655 -5.000661 3.933108 2.161027 1.4541845 5.448557 2.6712933 3.1949494 4.757757 1.8045363 1.4672178 0.765497 -4.030064 -1.0842242 4.454155 -10.446548 -3.7427118 -2.8305302 -5.349713 -2.83713 4.173883 -5.722676 -0.3370238 -3.4314196 0.23545153 4.5633683 3.4628751 -0.5623407 -0.77490836 0.31392843 0.3675847 0.3438824 3.3358016 -2.1301548 -1.1471279 -8.623528 -5.5059185 1.6133008 -2.3177583 -3.777076 4.2915545 1.951327 -1.4075292 0.6980326 5.9696584 4.465659 1.9505875 -0.026073858 -3.868805 2.4650679 4.1739697 -5.440841 1.1158583 -4.6380243 -2.0172958 -3.1572115 -6.5582323 2.8211825 -6.7633295 -2.0332937 -0.6603975 1.9046134 1.8165107 3.9776993 2.1296608 -1.8456664 -0.8833499 7.333621 6.826347 -3.3574655 2.8964841 0.9998557 -2.859167 -4.8962436 -8.890005 -5.5974636 -4.075294 4.3545732 2.7867517 -4.934332 -0.97708917 0.7510042 4.385002 -0.6621632 0.063865125 -0.7752061 7.7872806 -2.4338136 1.7894387 -4.9450197 3.0539474 -1.5070739 -1.1750065 3.7085104	Lenalidomide is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.
6326997	-0.24027522 2.1431916 1.0501426 -1.787799 -1.9612409 -4.760415 0.39157215 1.6991549 -0.7964977 2.2567859 0.93841326 -2.7333481 0.22170508 -2.4252322 -0.59264636 -1.1270317 1.437515 0.38806403 -3.9407954 1.8978906 -1.107503 -4.7574916 -1.3447901 -4.4248767 -1.187281 1.130348 2.1505175 3.194476 -1.6030158 -3.431076 -1.654463 -2.2760751 0.7103011 2.3523407 1.451417 3.5943599 -0.65506667 4.0086055 0.7068729 4.819724 -2.1653802 0.8025822 0.6093555 -0.38964814 -2.770291 1.4882611 0.007964602 0.98524433 -1.6243653 2.2769172 3.100256 1.0237267 0.9045263 1.8672341 2.116845 0.44298497 0.094160005 -0.0095810965 0.6253956 -0.77949095 0.09433086 -2.391601 0.673098 1.6568862 -2.6313002 1.4893646 1.5689981 0.78809094 1.276004 0.87664855 2.315633 2.8348699 -2.637411 0.48174435 -0.96505946 -1.5647125 -3.2283902 0.49636123 0.4026881 1.5651486 -2.3909698 -3.5478032 -0.7774084 1.726405 2.5150282 -2.0015774 -0.4419803 1.6699123 1.6264244 -0.36620298 0.0050348565 0.69840306 1.2298117 2.8031778 -0.6730063 0.35363203 1.6469952 -1.9287645 -1.9067225 -0.85339147 1.8830261 -0.47223198 -3.1311598 -2.7242575 -1.6741766 -1.0394173 -2.2561653 -0.20074433 0.5340244 2.948954 -0.10714948 -0.8381518 -2.9537678 -0.38314357 1.7025734 -0.64287096 0.8240827 2.6634398 0.48679072 2.7698581 0.96311253 -0.09854175 -1.9897127 -1.6191266 -0.103768155 -2.2414286 3.8995295 3.7872303 -1.1353238 1.9610198 2.2696836 0.45500264 -4.183012 2.9459054 4.0057273 1.0143534 0.2950927 0.29606393 7.06763 1.7066513 -0.9788837 -0.051301476 -1.0954635 3.1712117 4.3498697 -5.6497607 -1.8947699 2.6128383 -0.69566363 1.4239655 0.7790522 0.10757619 -2.8583925 -0.34730116 0.5767049 1.7151018 4.9391584 2.1028783 4.0415854 -1.1594777 -5.226904 1.093555 -0.6147397 -2.5280116 0.19866593 -2.7139328 5.1636744 2.3777242 -3.5870786 0.95948946 0.14207017 2.2562454 2.8447883 0.049140543 -0.28095084 -0.049112167 5.0546045 4.251183 -1.9517252 -3.0744886 1.8802822 -1.7138487 -4.286946 0.9828545 1.626664 0.68997633 -2.7979145 0.573999 0.33968014 0.7385583 3.09433 3.0921261 2.2479546 -0.70569724 -1.7095095 1.1674094 3.702994 1.5960191 0.5356464 -0.7253662 -4.2023916 -0.7028715 1.0428157 2.6811116 -0.3666953 -1.4758366 1.9225314 0.7945142 1.9253109 2.7570932 1.071187 0.35243452 1.0347531 -1.856306 3.008581 -0.3466433 -3.038838 -1.923115 3.4254594 -0.18371037 -0.35911566 4.1992536 -3.0017505 2.7219467 -4.181595 1.2045386 -1.0908977 3.0474916 -1.996026 0.8654329 1.1376027 1.5177646 -2.906466 -1.4170403 0.21570346 0.051941767 1.9619961 -1.0980183 -3.3625734 -1.4470007 0.68376696 0.73884535 -1.3618932 0.090128124 1.0068938 -2.9129384 -0.8910059 0.4079864 -2.1323476 0.31112835 4.036865 1.252681 -1.4622796 0.5485176 -0.5152423 -0.71128464 2.2320304 -1.5137653 0.07692915 -1.4282138 -0.4127783 -5.0188746 0.24569868 -1.2715267 -0.10539793 0.48209253 1.8366289 -0.07552934 1.1058626 -3.0080729 -1.4404719 1.5528736 1.7717084 2.678216 2.2155244 1.4602808 -2.185555 -1.9640181 -1.3628192 -0.0037415028 -2.278913 1.5886756 1.0582762 -1.5477393 0.8144627 -1.0347908 1.0535992 0.15990004 1.8535277 0.08127406 4.1545744 -1.1249055 1.8401818 -1.0371299 0.08583397 -2.8878555 1.62163 -0.41561538 3.4865544 2.856584	5-hydroxy-2,4-dioxopentanoic acid is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It is a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and a beta-diketone. It derives from an acetylpyruvic acid. It is a conjugate acid of a 5-hydroxy-2,4-dioxopentanoate.
2794	-4.096222 9.6045885 -7.1328344 -5.2925816 1.5301348 -7.735421 -13.566965 3.7113967 -7.8617578 1.7619867 9.879601 -10.586703 2.9603655 11.828945 5.202141 -2.347517 2.4258687 1.3991623 -16.277735 7.261965 -10.237638 -1.7837919 0.68188435 -10.170796 -1.3547579 -1.6670675 -2.9645028 10.962928 -2.3768406 -8.777085 -2.887719 -1.9579936 6.3071914 7.496361 -0.70721847 8.411762 5.52739 1.4316713 1.4602699 -1.5963416 -4.5531135 2.671133 3.6823294 -6.752238 -4.448093 -5.470319 15.343415 -9.905437 -1.8608943 4.1493692 11.001891 1.943285 6.8655515 4.5396547 -2.043911 0.28942874 -6.053917 -7.7366858 -9.470243 0.1611485 0.29923064 0.9438137 -0.38123107 4.292072 -2.9762268 3.4937267 0.0026388615 2.621802 -3.8699906 3.8928049 1.543049 5.865959 -2.2556598 0.051207416 -4.06075 0.10223041 -4.345445 8.80223 11.708071 12.691773 4.7745767 -5.832202 2.8040714 1.1537399 -4.6497912 -2.736771 1.3704317 -2.114043 13.568647 -4.5650725 -4.0959797 -13.221836 -0.55870974 2.0909753 3.0264437 5.6146708 -1.6299304 -0.22369228 -12.1443815 2.8437605 -4.098181 -6.2035728 -8.682963 -3.159411 5.7418604 0.5535528 0.64071023 -5.059451 0.0766892 5.61717 -5.0127463 -8.121734 -7.280402 -5.926596 8.399492 -6.1227226 6.677916 3.5017173 -0.111073196 8.833892 1.6725948 -6.2763896 -8.054577 -2.2029748 11.78872 -7.426987 8.859487 9.542197 1.3652855 1.9179174 9.42247 -2.024928 -14.161078 3.220277 9.521761 4.825041 -4.6186805 -8.229231 2.1171057 5.9684587 -2.6933408 -1.0346295 0.31927514 4.491683 13.903088 -11.055761 -6.120439 4.728199 -10.667431 0.9032767 14.500883 -9.194642 -17.00586 3.4653044 -1.5792186 -2.7488537 4.4669795 0.020897537 -2.2636988 -11.453551 1.8700889 -3.4336355 -10.079313 -3.0351179 7.404677 -7.017931 17.73215 5.879796 -4.1120043 -4.774734 -3.3143568 -5.3521338 11.417122 -2.6018803 7.8313723 -7.64079 5.3174934 -3.2786596 -8.64499 0.9106101 12.864366 0.45260915 -5.0183344 -2.2587593 7.4643207 1.7769208 -12.67511 7.163027 -3.931191 0.24659714 16.0314 -3.587344 -2.2414165 -5.5350847 -6.8074656 -4.553098 3.2936747 -3.3654869 -0.33948997 -3.1054125 6.1869354 -15.666884 3.1005974 2.7430353 1.1256038 4.076903 -1.0622001 -5.4472914 11.59789 2.594119 -3.4881983 14.123517 5.494376 6.45026 9.576638 4.595641 -4.3011475 6.1494217 -3.9733102 -2.9811006 7.474869 -19.669712 -10.929915 -7.07709 -11.630871 3.7971792 11.655991 -10.785776 4.2096915 -4.5259624 3.2455966 15.621075 5.534617 -5.325205 -3.2934473 0.4080971 -3.1063828 2.9383903 3.4010956 1.0690228 1.1273327 -11.929519 -5.257612 2.7632332 -3.9656293 -3.5213804 8.892242 0.7213214 -9.102123 3.9842732 3.4357963 9.753113 11.401561 -1.6144859 -9.439615 -0.48053983 6.0048494 -2.8758075 0.48319006 -11.297919 -1.4090708 -1.2530099 -11.028589 8.641015 -12.9023695 -1.101427 -4.8020344 1.6014727 1.286206 7.4406657 3.2461786 -3.8661263 1.2685226 12.5338125 18.040354 -11.245985 7.2589827 10.860412 -0.23613921 -1.4947466 -12.48811 -12.622805 -6.9884396 12.896027 5.4421673 -1.0607221 5.0068836 -2.3442953 5.0857763 -3.0432057 1.2776209 3.3503304 9.752012 -8.816793 5.67172 -3.8866048 1.8275623 5.6734805 -0.7261426 3.39379	Clofazimine is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has a role as a leprostatic drug, a non-steroidal anti-inflammatory drug and a dye. It is a member of phenazines and a member of monochlorobenzenes.
72537	-3.0268369 1.4183607 -1.8760675 -2.0165632 -0.7809124 -5.924408 -5.6895647 2.5615087 1.4832293 0.7856878 7.618716 -8.810961 0.12693174 13.076385 7.3574 -1.3035843 6.1597195 -0.6524706 -12.394372 4.8633404 -3.54137 -5.2350993 1.5238789 -4.4796896 1.8808807 -0.6195317 -1.6265469 7.935559 -3.4759784 -3.0528789 0.0160259 -1.2315156 4.799088 4.609053 0.88424677 4.0663123 0.121134214 2.0889213 2.1592393 -1.5372458 -0.40582284 1.5621134 -2.3872023 -7.897999 3.6073365 -2.1433513 8.2415495 -4.7279954 2.907105 7.1241536 5.931551 -1.9774674 2.8266537 4.5245075 -0.7380074 2.0813682 -6.190452 -4.5455065 -3.861133 -1.511709 -2.5482259 -2.8034995 -2.502645 1.2269648 -1.196888 -2.1377437 1.2913798 3.6160655 -0.4491043 4.045519 3.731929 -1.9075189 -1.2615632 0.45303732 -3.3047678 -3.7786663 -7.180659 10.02141 7.9868083 7.8761716 0.63990724 -4.274061 0.31153235 0.3799907 1.1753349 -0.49052387 -1.6289115 -2.6532228 8.936347 -4.2605433 -2.1109593 -5.0772233 -0.37631935 -0.30227196 2.675569 1.2599492 2.213461 1.4650892 -3.4103165 0.52446556 -1.7877696 -7.9419885 -6.67532 -0.7663208 4.1680007 1.4935164 0.5736904 -5.7229996 2.425036 -1.5823897 -4.801274 -0.40942007 -2.3380098 -0.48044157 7.0492587 -3.1207445 0.48830265 -2.0991788 3.0194669 6.721807 4.7600574 0.2445438 -4.124277 -3.4076455 7.0854936 -6.5812516 5.5472627 4.455424 -5.2998905 2.1237056 2.502623 1.8973867 -7.2374196 0.5093338 9.901296 5.448852 -1.6383883 -3.0933127 3.1732113 9.371467 -4.089996 -3.7114089 -3.1830626 4.9497685 9.368563 -5.073375 -0.9486502 0.22304113 -5.579395 -0.25962114 7.4571443 -2.5080457 -14.261903 2.4203327 -3.7148943 2.4137633 5.404864 1.2469993 -0.36695498 -7.486714 -3.0354104 0.83017653 -2.019521 -3.1186745 10.0847225 -4.059263 8.943071 5.0812936 -2.7915 -4.100226 0.39722556 2.4387736 5.1913204 -2.393452 1.5042355 -0.9371519 4.099388 1.8683348 -3.0502925 3.147318 4.203078 -1.3919563 -7.9160395 -3.0975914 3.2517025 -2.945789 -6.289993 4.261285 -0.10615788 1.9446015 4.376712 -1.3166794 0.3731114 0.7948301 -6.101891 -1.6170716 1.9416926 -3.0617776 -1.9543594 -2.1592727 1.6881753 -6.8646245 1.423214 3.0136914 -2.172162 0.32653055 -1.15728 -2.4953742 4.1006513 2.4506228 -2.8486953 5.618596 -0.34826612 0.43330026 3.3541102 1.3684415 -0.4704355 5.8718505 -1.9764507 -3.0526989 1.5206141 -8.066696 -5.2564683 -2.4256542 -4.594928 -1.9691099 7.820009 -3.3750174 2.400842 -6.020121 4.256244 9.524246 2.1870096 -2.8989275 -3.6768625 -0.42990372 -1.5756565 1.2406963 0.52229816 -2.481753 0.7954849 -5.9696445 -4.905708 -0.5119878 1.6033512 -1.2519804 4.441021 0.19882347 -2.8469663 0.84953535 0.6394785 5.0589876 4.92527 -0.36272916 -4.020628 -0.7175805 2.2536583 -4.875737 2.2316682 -6.745294 0.20380442 -5.051397 -4.5139613 5.138948 -7.328242 0.9992653 -1.7056358 0.41622737 0.4047283 5.437449 4.551433 -3.9731688 0.038328 10.305976 8.601246 -2.4932368 5.0265594 5.41516 2.888295 -1.7475727 -8.989994 -6.128636 -5.7129 6.4057846 6.1187077 -5.0080967 2.7525349 0.050295215 7.2111664 1.4524083 0.25049675 0.71556354 7.195516 -2.4040048 2.1617525 -3.7110949 1.242707 -1.6394057 1.8202901 3.7538598	Rubrofusarin is a member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has a role as a fungal metabolite, a biological pigment and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a benzochromenone, a polyketide, an aromatic ether and a member of phenols. It is a conjugate acid of a rubrofusarin(1-).
53234134	-0.92059994 6.1478553 -8.986021 -4.641436 -1.6124351 -10.054569 -5.9341264 4.4631433 -2.1144724 8.421307 5.654088 -9.981718 2.5682693 2.9292445 -0.54797673 -6.589395 7.7738643 -2.182981 -14.905621 9.600338 -6.571326 -9.127817 -10.850005 -11.503947 -6.3333755 0.7057003 2.9052908 8.245586 -6.7096276 -13.414772 -0.73221856 -1.1704854 5.4942007 16.568392 6.7141137 8.341886 -1.5273039 3.0658338 2.2407734 6.0266843 -6.313943 5.372209 0.658552 2.3310442 -8.90813 0.16246817 11.045807 -7.509403 -5.4940686 -0.2641006 11.777771 0.7157283 8.341843 7.212221 6.025386 3.2860627 1.6553367 -1.8515866 -4.738666 -8.452351 6.452033 -7.5412617 4.401296 9.406426 -9.488818 5.56916 4.549064 4.843084 -5.312003 7.089704 3.7248325 8.15534 -18.731049 -5.706971 -7.7308617 -3.5666516 -16.286383 2.9787986 11.438632 13.277238 -5.598196 -9.5746355 -2.8773825 12.306738 1.348055 -0.16061018 3.2718525 7.263196 16.080435 -5.2443795 -12.413843 -3.1852255 -1.3383665 11.861158 -7.8048615 5.767198 7.92045 -4.5451875 -3.165934 4.332383 8.972335 -6.879672 -10.435814 -1.8953333 3.746223 -5.0942745 -0.14668825 -2.991787 -2.8053086 14.538788 -6.1359525 -2.9793224 -15.433757 -5.8628855 8.126894 -3.7395446 6.3519516 3.8558826 3.6851594 11.225908 5.8733897 -10.699559 -8.145608 -0.36566782 8.765737 -10.926647 23.252125 9.070686 0.23616163 13.203289 10.85218 1.6652762 -16.41101 14.741999 16.947186 -2.0480168 1.1172072 -1.0252833 16.578468 8.738841 -4.192777 -3.4766512 1.8768167 6.766289 17.658648 -11.991151 -9.433513 17.907537 -13.62335 1.3579031 9.054283 -3.7380688 -11.041051 2.8803322 -1.4287378 -3.688714 12.442704 6.451207 9.181694 -11.255113 -9.677441 -1.7153392 -20.43391 -1.9271128 2.8482735 -14.387918 25.91536 11.882253 -7.1026397 -4.953651 0.068145126 -0.5262062 16.237734 1.710741 3.5361433 -5.8810143 13.402952 13.321417 -5.4750733 -0.9393922 7.6061006 -3.0365162 -2.6423683 -6.4902544 7.0579185 -3.0348134 -6.1185102 5.7693286 1.3896279 -0.13451393 22.041363 1.6370156 5.077875 -2.6771817 -5.6535707 1.394133 1.9199107 -1.0743588 2.9128778 -3.6482725 -3.1005912 -14.931833 5.130819 9.187299 -2.5408473 2.2481918 5.4337497 -4.4030547 9.18073 4.6539197 4.4367356 6.873686 7.448275 10.594582 8.676042 11.816716 -7.495183 4.065951 0.81822217 1.8029968 8.077659 -10.558827 -9.214999 -0.31906232 -18.216427 -3.9909403 4.7705555 -5.9635878 -4.430023 -1.4762261 1.3427186 10.063842 -4.743351 -5.4547787 0.37391683 6.454325 1.6992202 -2.700196 1.6352592 0.12655905 6.179401 -8.517348 -3.507106 -1.7301664 0.07672763 -4.6099052 8.99884 -0.61696756 -4.045364 2.1846576 11.523837 11.145062 4.815954 2.676277 -7.6525936 5.649846 7.3338823 -9.277249 4.2124 -9.47902 -0.39413494 -7.857803 -11.076809 -1.947316 -2.8138657 -2.5843754 2.7470953 12.5848055 9.068586 3.457484 -2.2047625 3.1437857 10.306149 11.624285 12.434468 -10.492473 0.27952325 0.64450854 -6.498337 -1.4556696 -8.614109 -4.6925364 -6.0387964 3.7374258 8.761043 -6.4315104 4.213564 2.8104846 1.0773866 -3.6506894 15.233267 -6.911798 10.947696 -4.3404098 2.323918 -17.96355 0.67073184 10.798814 4.584886 3.5894604	Ceftolozane is a fifth-generation cephalosporin antibiotic having (5-amino-4-{[(2-aminoethyl)carbamoyl]amino}-1-methyl-1H-pyrazol-2-ium-2-yl)methyl and [(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively; developed for the treatment of infections with gram-negative bacteria that have become resistant to conventional antibiotics. It is a cephalosporin and a member of thiadiazoles.
70698284	3.3453236 4.7652397 -3.361756 -2.3115032 -6.386189 -1.6897602 -5.493543 -0.57523626 0.51932156 4.5478563 7.6516557 -8.156269 0.31885302 11.947594 3.1749027 -1.2952924 8.518915 -0.5475052 -8.058323 3.3975885 -3.5934236 -7.897579 -6.61621 0.4656554 -5.7566104 0.08878111 -1.7600621 11.48321 -1.2806149 -6.152158 1.5715989 -1.1413319 -1.0909418 6.417945 8.173162 2.1072245 -0.19138764 1.552524 -1.8210366 0.15848038 -2.7313213 1.699026 10.1188135 -5.0162754 -1.6119928 -3.225926 2.596929 -2.5464988 -2.4001565 2.3058538 7.297096 -3.7001553 2.2237835 2.3902726 -1.2555615 6.7969894 -0.7099675 2.233106 -1.4902275 -1.1465416 4.67022 -5.6050034 -3.9548626 9.056629 -2.6208563 -0.97510093 3.2598374 5.625421 -0.011659302 -0.6894343 -3.1060164 0.99497646 -4.8432193 -2.1215284 2.7842028 -3.2545853 -0.06676155 10.677999 4.96948 7.6808753 -1.7064669 -1.327962 0.8716001 7.7865276 1.8295051 -4.8380284 1.8202863 -5.347056 12.002724 -4.3893347 1.2544806 -2.768839 -3.0631497 0.84170866 -1.8827412 7.2305245 0.3265239 2.9180427 -5.89445 -1.0375556 -1.1550456 -9.455908 -6.3584895 0.8257259 5.0618443 3.3834317 -2.8305078 -7.37055 -3.8271205 5.7379274 -5.8033357 1.0784595 -0.1251543 -2.212687 5.691819 -1.5775023 -0.17458665 -2.9142306 4.287277 7.06136 0.8008442 1.2611657 -3.6011605 -1.1293885 6.8088074 -8.358219 8.70819 2.580479 -0.5014209 5.306001 3.268438 0.67165935 -8.362017 0.77692455 7.89386 3.453619 2.2618055 3.154073 5.906414 6.9691496 -3.5250263 -0.3025011 -1.0636569 3.519054 1.1893396 -5.1326127 -6.4233503 2.7750988 -1.938421 -2.0262358 -3.298143 -2.5483022 -9.341474 3.1971188 2.9645271 -3.140001 2.5359535 2.8640537 2.059536 -4.4826965 0.23239352 2.9093661 -4.6688595 -3.3099236 -5.3806214 -0.82745683 7.7052207 2.6277368 -4.891153 -5.14616 -1.1389323 4.0485063 0.8674381 -0.47298026 -2.5176976 -3.2094717 -2.0972211 3.7670429 -3.0143616 2.3815765 -1.3472546 2.6082098 -7.351967 -1.2397404 3.1231232 -0.5122371 -6.841594 5.7964277 0.2033166 1.9043624 6.091932 3.7698576 3.4547136 -5.0122313 2.0825353 -1.6645361 6.948925 -2.6225724 1.26587 1.6936103 2.266511 -1.2476672 2.3236492 7.200466 1.2968597 4.5608444 5.0910254 -3.8527093 3.5359616 3.944989 0.46406865 1.6523004 -2.006908 -3.1423943 3.7028842 0.31692514 -0.8193227 -1.2157104 -0.8751774 3.294424 5.515064 -7.652423 -3.4836638 -2.0215063 -2.3397503 -6.15665 2.0984123 -1.0256766 1.756455 1.7712278 0.32422346 3.947033 5.004957 -5.2563133 3.5681345 2.231414 1.1115863 -0.50271964 -0.5085591 -8.025708 -5.56759 -1.8231401 -6.1612153 2.353734 -5.5558343 -3.325964 2.2180185 3.5991924 -5.294968 -4.657233 3.5041223 2.8045375 0.42343333 0.061798677 -1.0223373 4.2812724 3.9957426 -1.5913829 2.61653 -2.4857664 -5.8353195 0.25843173 -6.0806646 3.2488694 -4.669385 -2.7588856 2.1284523 -0.34671086 3.3344343 0.76037043 2.7341204 -2.508499 -3.5408244 10.386005 6.4875784 -3.1876454 1.3096123 5.6120524 -1.612521 -6.0042353 -10.992023 -3.933559 -3.3967922 4.4200835 2.766077 -3.610402 -8.301585 1.5147766 6.4805 2.4861212 3.3000467 1.9287487 10.029798 1.1606306 -2.6127515 -9.315733 2.5377712 -2.5324023 -0.9550084 5.9107985	8-hydroxy-12-oxoabieta-9(11),13-dien-20-oic 8,20-lactone is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a cyclic terpene ketone.
6992003	0.5428828 -0.37392247 1.3346788 -3.0966969 2.5476246 -4.0032396 -0.22461028 1.57179 -2.7894278 1.7724826 4.669572 -5.0277586 0.46718818 2.0629604 -1.0384636 -2.9525318 -4.6349716 0.49359635 -5.460086 0.37120155 -3.5774841 -5.1133757 -2.8682094 -3.6036975 -2.0091057 4.529108 0.24393062 3.5364122 -0.8991423 -4.576164 -0.81355184 -4.801581 -0.578405 1.7452899 3.0793273 3.3477862 -1.6563132 6.191832 1.0619501 4.865186 -2.156852 -4.7549343 -1.9028832 0.22574535 -4.91461 2.5849657 1.7460904 -0.4339658 -0.7934514 0.9755258 4.679994 -1.1679258 3.834778 0.046408206 3.7446961 -2.5679402 1.9065423 -0.5444561 -1.290849 -1.4310675 0.38829395 -3.3567572 2.1919584 3.0515301 -0.54428667 2.6933975 0.56558686 -0.9254772 1.350792 -3.081232 -0.15082026 1.3455949 -2.3393726 1.2002045 -0.7496238 1.2560544 -3.763531 0.34356162 -0.028566211 4.0083795 -2.4166553 -1.0578582 -0.5201301 2.5714023 1.0121962 -1.9204421 2.724693 2.6668823 2.2458012 1.9898989 -1.8126198 1.9084423 1.8982882 -1.0631524 -2.900007 2.2831554 1.4294705 0.8435569 -0.18722126 1.8963844 1.6121242 1.1645353 -0.7290533 -0.88490695 -4.6182213 0.6061817 -0.26215154 -2.6474276 2.2098112 4.2060857 -3.580462 -0.76457864 -4.606299 -0.37347475 4.1895795 2.9428444 1.1877254 1.60876 2.71382 2.601931 5.552181 -0.60175705 -3.3849375 0.016281292 -0.14651261 -9.291443 5.3836665 7.3875375 -0.0038728863 1.7077183 4.372402 -2.6510048 -2.7542493 0.46201453 1.366416 1.8694699 2.1593122 -0.6199596 7.1393023 -1.1828973 -2.7634892 1.5192407 2.6246567 3.478117 6.1830807 -4.447065 0.96955603 3.9865336 -2.4369528 0.3969122 1.1212085 0.37376887 -7.14313 0.15692016 -0.9938871 1.9428737 1.6173651 2.894348 5.2623115 0.5991722 -2.666722 4.7672048 -1.5816796 -4.596061 3.5105572 -3.3048296 1.4094003 4.477536 -1.4226319 4.1815524 3.0229406 5.784436 0.24589461 1.3661056 1.1170375 -0.4228081 8.421995 1.642136 -4.2120676 -6.881053 3.571811 1.6686879 -3.182023 -3.6473434 3.159419 0.29088715 -5.409859 1.9203032 0.98270047 3.668676 5.868924 7.569249 -1.1138448 -2.3997955 -2.1366844 0.62736547 -1.14012 3.2862716 2.2817278 0.6517598 -3.2992568 -0.1770986 0.39510685 -0.17366794 1.919083 -0.8937812 1.6437463 -0.6108512 2.379067 1.6063347 -2.0492826 -0.20815599 -0.53891516 -1.5770106 -0.5298666 0.8189151 -2.4970841 1.2737132 3.2874067 -1.0773482 0.08740137 3.3981428 -1.9490292 -0.17370756 -6.115425 -2.0270264 -2.5551884 -0.8791618 -1.2000173 3.1431935 1.6714138 3.1183894 -2.5855923 -2.6912394 3.8546674 -0.5614356 3.5303094 -0.73924714 -1.8455479 0.9171311 0.25769034 0.38945863 0.3763345 -1.5962884 1.4952729 -0.73547757 -1.3662455 1.8309963 -2.489341 2.3149536 1.322839 3.8741906 0.8884765 2.6743505 -0.6437541 -0.33279574 2.5037277 -3.355229 0.012022331 -2.368402 2.2426286 -2.4890826 0.028753683 -2.3677678 3.8517237 2.0287778 2.3668187 -2.085487 5.042905 -0.32394183 -2.9323351 0.051476523 2.9747465 3.717909 3.488729 1.1171584 0.87191546 0.20343004 -0.5209821 -4.063281 -1.6328995 -1.3035809 -2.9820485 -0.04839747 3.310128 1.0375916 1.478541 0.58317184 1.732645 0.447787 6.6705046 3.1817105 2.4704285 -2.853692 1.436483 -4.8287234 -1.722076 3.0093784 3.893569 2.0256295	N(6),N(6),N(6)-trimethyl-L-lysine zwitterion is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.
50909857	4.1311917 10.568454 0.45300964 -0.3131972 1.1493368 -12.434391 0.7728374 8.100067 9.469487 2.1744695 6.024104 -7.1426187 -3.4912624 11.067886 1.1842049 -4.9233665 3.2893863 -1.2983717 -17.178125 7.883853 -7.96864 -10.412457 -9.251918 -3.3659241 -7.975614 0.8787812 -0.71528256 6.45153 -2.679927 -7.5075464 -1.3902096 -0.83403486 3.3180938 6.015864 11.122136 3.3555925 1.8976343 6.9292006 -2.0064209 -1.0321707 -5.3949986 3.293549 -0.5374675 -5.399316 -6.0604844 2.6612859 4.001362 0.6319177 -0.24968784 2.001324 11.092998 -3.9579656 5.6448555 4.7972217 8.4884615 -4.453311 -2.1619146 -3.7783203 -7.3958545 -2.486023 2.589584 -2.5802999 2.597784 3.620929 -2.8867984 1.9734603 2.261601 3.996366 3.2427711 -3.3683555 2.3272285 3.5381947 -8.146011 1.5997273 -0.9024827 -1.647485 -10.660154 6.1530876 3.654244 3.4837847 -2.8396897 -8.365269 0.037585646 1.2173716 -2.0367694 -1.0683612 9.478989 4.8261943 6.036885 -4.586807 -2.8975582 0.28608653 2.1318064 0.28712866 -5.339448 1.5281522 8.804231 -0.068214804 2.2588112 -0.60639477 3.5884266 1.1812081 -10.148946 -0.90315026 2.680076 -1.654112 2.7533603 -3.160544 3.229541 7.328529 -7.5200176 -1.5136214 -0.50260156 -0.79992414 11.046781 -0.9100853 -0.32795313 -2.685267 7.719034 5.0821447 10.160467 -0.7647836 -15.228987 -2.3237681 5.7596803 -12.436015 13.372094 6.8826513 -0.6972389 9.185773 4.5464497 1.9255232 -10.472775 8.574326 15.99958 2.5551605 10.498419 0.3270497 10.985918 10.921017 1.0135008 -2.7698252 -0.27844945 5.5393257 15.706963 -5.4078817 -1.4141805 14.292111 -8.135996 0.5198801 8.170684 3.1106975 -15.898917 -2.3576083 -0.26145813 3.3600729 11.072328 8.26011 8.173791 -4.534669 -6.864289 2.043948 -13.151547 -2.60618 4.3851185 -8.083687 15.719611 4.728967 -9.711413 -1.8422904 5.5018764 5.917221 7.4885 -5.016862 -0.949824 -3.1354132 10.786822 5.9449635 6.6375422 2.6426406 -3.7026577 2.0596566 -4.5929756 -2.3204153 2.2195725 -4.1821885 0.40416974 -1.7863796 1.3635157 -2.718237 5.9227004 6.212091 1.5871682 0.5249064 -5.295452 3.4673572 1.8243444 -3.3936574 -5.0640035 0.121821664 -5.0527997 -5.8229628 4.9943643 9.096124 5.0274887 4.3878245 0.63324946 -2.4835966 5.725563 7.7592525 2.3786535 0.35233253 -3.618743 3.0362735 -2.723043 2.4813476 0.53280234 4.3382883 5.182765 -2.7359378 -3.8885562 -7.024894 -4.2916546 2.4505951 -4.996211 -8.801673 -2.190146 -3.6694992 1.0800251 -3.7752776 -0.369084 6.086477 1.0217875 0.95657825 -3.0571244 -2.3744173 8.018321 -1.9797873 -2.445118 -2.808939 2.393328 -5.1472206 -4.256292 -3.4315507 6.7865376 -0.8001015 2.5341306 -0.96456456 -0.42466795 -1.082039 4.0610476 3.9243097 1.363826 1.3081442 0.94576967 6.0780206 -0.28018922 -10.0506935 -3.1489732 -0.6963254 -1.4065913 -1.9304786 -0.93878466 0.6862919 0.65575445 -2.800109 1.2476125 0.2925294 1.7395169 -1.4173445 2.2138405 3.3370767 4.820729 -2.7093103 10.450986 5.7898493 3.1282895 -7.1683097 1.5628861 2.8269663 2.2079372 -6.800585 -6.1174855 0.30520254 5.7196684 -7.6382165 -1.9101232 -4.2608986 5.0729685 0.4466218 2.9822922 -1.6810132 10.540552 -4.9258633 2.1842945 -6.4693875 -4.8392015 1.65915 2.635772 5.1203074	TDP(3-) is the organophosphate oxoanion that is the trianion of TDP arising from deprotonation of the two diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TDP.
2230	2.2844641 2.8449023 -1.8139485 -2.0822127 -1.934676 -2.2717931 -4.68194 0.36729228 -0.21261358 2.0405257 2.128076 -2.850719 -0.29217142 5.805682 0.61560106 -0.46664694 4.2796435 0.06843607 -1.3312234 3.8594873 -1.5341219 0.17685242 -3.7827573 -2.180583 -2.0879433 -1.9267907 -0.20691389 4.717131 -1.4737006 -1.834375 1.182325 -1.0059557 0.1477132 3.0700083 2.0389354 -0.1203371 0.713252 1.1435692 -1.0176045 0.09934018 -1.2501925 2.317109 2.8903847 0.060325444 -0.16450313 -1.6191926 1.7412509 -2.3981626 0.09215106 0.592696 3.1451535 -2.819346 0.6954215 0.35904056 -0.65240526 0.7384831 -0.092455305 -0.39326686 -2.169119 -1.0979102 1.7694784 -1.8906177 -1.7883772 3.991923 -1.0865066 -0.24367511 -0.61480284 1.3880137 0.17816967 1.8899647 -0.6328417 1.2535144 -1.1631658 -0.90499806 0.49163616 -1.8219881 -2.1401055 3.8910732 3.0491405 3.410087 -1.822314 -2.2347507 -0.57760423 3.3521934 1.593159 -2.8412127 -0.049753606 -1.9195553 5.977297 -2.7697706 -1.0485431 0.10770927 0.106560275 1.787973 -1.8632475 2.4490826 -1.0265952 -0.4319427 -1.8015609 -0.15088417 -0.03653226 -3.5533195 -3.3449874 -0.7482506 1.1074364 0.9557694 -0.15887825 -4.1102743 -1.6616169 2.3338134 -0.36820972 -0.57066053 -1.269532 0.5795928 4.2103496 -1.6771674 0.25448734 0.6750922 2.5669131 1.3856461 0.46206188 -0.5565623 -0.88912404 0.9701588 2.6603746 -3.8057542 4.1697707 1.6975441 0.16643783 2.9189134 1.9952694 0.70088965 -5.1316934 3.2122426 3.824651 1.5921528 1.3178362 1.5885172 2.6530316 3.6973524 -1.0008446 0.031021029 -0.3780023 0.43673712 2.019456 -2.0433521 -2.1709042 3.1120589 -2.3465068 1.504054 0.5158647 -1.1173787 -2.801617 0.81138754 -0.5183815 -0.3932225 1.1555805 2.0708725 2.5959704 -1.7082369 -3.3824806 -0.560026 -3.7869282 -1.464891 -0.9010283 -3.0900004 4.311633 2.1492863 -3.4088058 -1.4730524 0.48193574 1.2080547 2.5176916 1.2403466 0.5668301 -0.2487462 0.13031468 3.9702713 -1.5021126 0.56459373 1.9877926 0.75769824 -1.5520338 -0.90258354 2.5319686 -2.0991075 -2.4463952 2.1690135 -0.66201043 2.2777686 3.1570172 0.18928188 1.8104582 -1.2540095 -1.6696789 0.121319324 1.5741677 -0.8549351 0.7677288 1.7050824 1.7583708 -1.6368717 1.1512398 2.1936243 0.7967195 2.2472017 2.9737732 -0.068561435 1.4733474 3.9064965 0.5480082 -0.19691113 -0.7576766 0.36108643 0.8913004 1.3216001 -0.15344834 -1.3998619 -1.0355515 -0.038036954 3.2996829 -2.2574809 -1.5510353 -1.3628235 -1.7753726 -1.8659873 0.22406554 -0.44268602 -0.68386394 -0.50760716 0.8822528 0.72256404 0.53095233 -1.7273846 2.0450783 2.400082 -0.12620251 0.41030717 0.14169279 -0.6450203 -0.6339408 -2.0930839 -2.2447884 0.323954 -2.618737 -1.6530222 1.1983738 1.7624433 -1.679658 -1.191421 2.3679643 2.175218 2.0654862 -1.3628138 -0.70545065 1.8375859 1.9227431 -2.1786745 1.286127 -2.372767 -1.8793298 -0.70173466 -3.770672 -0.28065187 -2.529019 -1.3168002 -1.0946677 0.51660836 1.10923 0.9956416 0.24916337 -1.356314 0.37326086 4.110888 2.1890588 -3.5176506 -0.3462625 -0.18239972 -2.7406766 -1.6264869 -5.4625545 0.3670358 -2.7244778 1.4545368 1.0232463 -2.538189 0.23018067 -0.26848564 0.023547381 -0.87658584 1.4255285 -0.31802613 4.8289847 -1.0875237 -0.22720614 -3.9920857 0.53528833 -1.380556 -0.54426897 3.1880429	Arecoline is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.
5281619	-2.6110806 2.7159088 -3.3408563 -3.8336632 -1.5734799 -7.7998257 -5.4763794 3.5730107 -0.80294156 2.5167496 7.7306433 -7.524206 1.1983168 12.074569 7.904472 -1.7794104 6.9656253 -1.0100209 -13.840693 2.318301 -3.3510344 -6.2416296 -0.49912247 -6.8448877 1.6525248 -3.1520681 0.33321 10.930846 -3.098633 -2.7028904 -2.235363 -0.551572 4.507316 1.9909718 2.3921165 5.3748374 1.6584812 2.0027046 1.6356752 -2.63601 0.7272582 0.53855854 -0.48994017 -8.591292 -0.012234628 -1.256004 8.301814 -4.118369 2.4485118 8.069134 7.221103 -0.44756716 4.42695 6.706832 -1.2641312 1.6764771 -7.146159 -5.833387 -4.544569 -2.947351 -0.4837139 -3.0849442 -0.75287026 3.6107774 -2.1764178 1.5316328 1.4455302 1.7472534 -0.18910964 5.371918 4.157145 -1.4169025 -3.9239259 1.0027814 -2.7227528 -4.10861 -6.5016336 10.703404 8.318949 5.8371854 -0.33460313 -4.6199093 -0.06063301 0.47240415 0.27892438 -1.0820719 0.51664543 -4.228177 9.697131 -3.020071 -1.6118101 -7.1074557 1.76561 -0.22500753 1.8189209 1.697967 2.0672338 0.1512655 -4.9809523 -0.634024 -0.042885233 -7.3927484 -8.843753 -3.3394122 4.881451 2.5686784 0.25392443 -2.9668462 3.7621024 -3.0511186 -4.7034893 -1.6617808 -5.4946904 -1.3479139 6.239199 -6.4080467 0.25674415 -0.8735176 4.0777607 10.35383 4.9068456 1.0207524 -3.1418545 -2.044941 8.192143 -8.63355 5.3143744 5.900307 -4.695945 3.0699258 4.60661 1.4691458 -10.391696 2.5317745 12.016523 5.2447305 -3.4435034 -4.17476 6.586836 10.316475 -5.075559 -2.7500176 -2.9843628 7.9292316 11.476363 -10.4859 -1.027495 0.27225935 -8.887052 0.48110837 7.6640353 -4.280131 -17.867657 4.613775 -2.7421184 1.872775 6.488074 3.318952 2.2510724 -9.611342 -4.979326 1.9522592 -1.8774478 -6.2670546 8.661747 -3.0550852 11.21253 6.0535197 -2.9149938 -4.463539 0.31378677 4.476013 6.727956 -1.1594684 0.14090125 -1.9512271 6.5913873 2.1542668 -5.6481524 1.6293852 5.316109 -2.555827 -10.177303 -3.651547 4.9063354 -1.4517436 -7.2010946 4.2997727 -0.3444586 1.0308732 5.699175 1.1609557 1.6473932 -0.367109 -6.317699 -0.43016642 5.4404716 -2.0503912 -2.0357869 -0.88536364 1.4997556 -9.425696 2.948844 4.006132 -1.745726 -0.5807862 0.73906654 -3.9567983 5.628003 1.406189 -3.8396792 7.695569 0.39943036 -1.5074553 4.811185 0.7086606 -0.30361533 4.3166914 -0.65028304 -4.2452664 1.1478888 -6.0244713 -5.900778 -0.6180849 -7.868669 -0.13987648 7.5261602 -2.8051498 2.6400177 -5.2515607 4.365903 8.201715 2.8425386 -2.1211882 -3.763874 -0.971626 -2.9942765 -1.1498232 -1.3159323 -4.8450065 0.55279356 -5.3514147 -5.4812493 -0.74415815 1.3503121 -0.52286553 3.7851243 -0.48193604 -3.6842656 3.6338215 1.3557471 6.2364025 3.8675885 0.27463114 -3.8604157 -2.081246 4.1062455 -8.126756 1.8480786 -6.4054513 -1.0955026 -7.0560975 -6.878743 4.755681 -8.162844 1.9458933 0.09146607 2.6310754 1.8548284 5.695286 4.4204245 -3.7155757 0.7344838 12.613324 9.107839 -1.2023307 4.4637184 6.468545 3.0861788 -1.475079 -12.050145 -4.3268437 -7.469437 5.79645 6.0815067 -6.2278934 3.8053746 0.11517609 9.440452 3.294269 2.5321436 1.7768455 8.196867 -1.2692755 1.8689594 -5.602829 2.8201847 -0.9208967 2.5595467 3.3903956	Glepidotin A is a trihydroxyflavone that is galangin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a galangin.
102102475	3.7291303 4.3472824 -2.6246796 -4.558626 -7.892605 -3.29219 -4.145585 -0.96373427 4.251855 6.8997803 10.341748 -9.998119 -1.1941338 15.8962965 3.9867349 -3.1725214 16.147228 -3.6383936 -13.5484915 4.851413 -0.18576038 -14.018192 -5.0691094 1.3405313 -6.913779 0.33473128 -0.98609185 14.431791 -1.3824986 -9.374784 1.8244795 1.1240708 -1.7187302 7.7891283 9.678407 2.3851714 -3.3968487 6.4882827 -3.534325 0.3772497 -4.4742084 5.439518 12.221996 -9.496224 -1.6943847 -2.1864846 0.36746874 -1.2046609 -0.21372221 5.4005256 7.438925 -7.6921983 4.1748104 3.617766 1.7348602 10.374586 -2.2004251 3.9008076 -3.0655613 -1.4432168 6.7882648 -6.8286343 -4.940848 12.838039 -5.6446595 -3.6678255 3.9272778 8.685667 0.606923 -2.3462768 -3.9852402 0.27910382 -10.420425 -2.5385456 3.4172308 -6.0336647 -2.1245096 12.127751 6.7164407 9.784776 -2.1950026 -2.8254611 -1.5060744 9.598291 2.8156707 -4.4315634 1.9277174 -5.5207696 11.375381 -4.5915995 2.113128 -0.23232219 -2.3374069 2.0345793 -0.7839669 7.6795983 1.8867843 6.1454816 -6.3421507 -2.713558 2.1090763 -14.873453 -8.399523 1.2624774 6.530652 5.485004 -3.3524091 -12.036444 -3.8566842 7.220914 -7.6891384 6.082416 -0.34565896 -3.7698543 8.571441 -5.020337 1.5902755 -3.9744477 3.9156172 9.80519 4.2483025 3.0271652 -4.0720186 -2.3964307 9.128874 -13.610533 10.597709 0.51966405 -2.5051272 8.570485 3.1311045 0.703343 -10.766013 2.279803 11.472758 6.513764 3.413346 4.182364 13.307734 11.649672 -8.021858 -1.7150797 -3.4543207 2.5196972 5.4177914 -9.036239 -8.864452 5.320577 -5.308374 -1.7107964 -3.8158345 -2.6276753 -13.587455 4.5525746 4.541276 -1.6594604 5.345254 6.4105563 7.46661 -6.958731 -4.877975 3.5852196 -4.645818 -4.049408 -7.60416 0.6341729 12.498254 5.2242565 -8.642989 -4.113998 3.2871275 8.49917 1.1990982 1.3761946 -3.3956523 -4.3576994 0.84043825 8.083804 -1.3441479 2.651124 -3.076458 3.2120934 -9.241489 -1.9617298 3.8327436 -2.503629 -12.111382 6.895596 2.5475302 2.0226219 8.306318 4.943034 2.8339462 -6.981719 4.4179807 -1.0059934 9.250011 -3.6904464 1.9355129 2.9314775 0.695662 0.63932365 3.1408372 10.131002 1.3693496 3.4136105 7.3901277 -1.2275918 5.9286976 6.713405 0.07092187 3.4559088 -5.2723 -7.385921 3.7761145 0.11582623 -0.76340866 1.2324528 2.8836372 2.7159052 4.618738 -6.1494517 -5.5499372 0.8734868 -3.0616038 -8.477887 1.4956832 0.6852302 2.0161328 3.0514123 2.289755 5.5406156 2.7521105 -7.3915825 1.139709 2.5537431 2.9070013 -1.8498145 -3.8414643 -10.715617 -4.1448364 1.227896 -7.6608486 2.1919506 -7.125455 -5.1295733 -0.00977093 6.20921 -4.3777533 -6.0612392 0.73544675 1.9925034 -3.678621 0.44171253 1.28178 8.008082 4.384046 -3.0732355 3.8892674 -2.422288 -7.174971 -2.051638 -7.0280743 1.4829009 -4.3951964 -2.8141294 2.8501208 0.7948504 2.3792186 -3.857579 1.7216294 -2.4046574 -1.5094026 12.496542 5.7916584 -1.4919393 -0.4045303 6.785102 -0.18197465 -5.715633 -13.944358 -3.8258739 -2.1374068 2.3024259 1.0942023 -5.7645693 -9.247478 2.58165 10.913796 3.6871247 5.4164963 -1.4732391 16.01207 2.8164358 -4.9523177 -14.213895 3.0476377 -1.7963749 2.7597668 9.512399	Andrastin F is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. It is a 15-hydroxy steroid, a 17-oxo steroid, a 3beta-hydroxy steroid, a 5beta steroid, an enol, a meroterpenoid, a methyl ester and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin F(1-).
25010751	-0.43584347 1.6182715 0.6194679 -2.881697 1.6706489 -4.2869115 -0.37087023 1.3086195 -2.7929108 1.9410884 2.3105555 -4.6204286 0.6330202 0.17118397 0.7490212 -1.0500287 -0.0048163235 -1.1523752 -4.525966 2.51052 -4.068909 -3.0082266 -2.146193 -6.0288577 -1.6486235 3.735602 1.5789876 3.9845524 -2.4859521 -4.1322365 -1.1148554 -1.6337867 0.10689216 4.8414726 3.1409206 2.8160148 -3.371848 4.4450636 0.7200515 5.010814 -1.0407623 -2.1298196 -0.11845365 1.6824379 -4.5179496 -0.16575152 0.6242296 0.985588 -0.90537 3.5018046 2.7895923 0.620336 1.4427505 2.884941 3.8278484 -1.3911157 1.6769791 1.7409991 -0.17647946 -1.4312255 -1.2738118 -4.2284107 2.842834 5.269364 -1.8064604 0.9496973 0.4548658 1.2230679 -1.2582757 -0.26864457 0.84662044 1.3699791 -3.3168454 1.1736238 -1.6467961 -0.59557736 -2.5911562 -0.45328197 -0.22300962 0.873466 -4.2847576 -0.5581463 -1.2634317 4.0293827 1.5903212 -2.5343716 -1.1472678 1.7352706 2.8113308 0.002894953 -0.32736087 1.923319 0.9440296 2.2452419 -0.07361815 -0.46733096 -0.528642 -1.2358443 -0.16033638 2.130193 0.96198946 2.6487467 -1.3293455 -0.588673 -1.3172158 -0.059920758 -1.1726446 1.5821095 0.09942782 4.40294 -3.0433404 -0.7223184 -3.3629804 -0.06888807 -1.0517122 -2.6464531 0.47902894 2.5034058 2.6933992 3.9514775 2.1768117 2.301856 -2.0364814 -1.0827997 1.7405403 -3.6769235 5.3001513 4.06554 -1.9464438 1.2982583 4.28276 -0.121367514 -2.6415384 3.8444297 1.8301673 -0.8176601 -0.9145624 -0.1692007 6.573342 0.39395255 -1.6867983 -0.44315696 1.3342088 4.076543 5.8443613 -4.5694804 -1.6485622 3.6125548 -3.4282374 0.87294036 0.28306076 -0.20702013 -2.6269126 1.8500654 -1.0626743 -0.3404568 2.0753694 2.8626025 4.837297 -1.4494457 -5.715762 1.1481173 -2.011659 -3.3949466 1.9118104 -1.6637068 4.239305 4.2300916 -2.598116 1.1059908 -0.61649525 2.7663815 0.17896499 1.0313574 -0.08344317 -1.5449582 7.1085167 4.2834616 -5.6209626 -6.2454467 2.93558 -1.5663021 -2.2980642 1.3689107 3.7057805 2.4149377 -2.415669 -1.3446002 2.5278814 3.4822147 3.9936283 3.9438615 0.3058587 -2.4731836 -1.5982261 1.2498076 0.027388752 1.2322841 2.5389116 -1.4158283 -2.8324785 -1.650131 1.2797937 2.6699207 -1.4496869 -2.3041434 1.7088697 0.7788199 2.2848973 0.99698615 -1.302732 0.7101629 1.0413007 -1.3654015 2.613639 1.374833 -4.5140986 -0.05860579 2.7832618 -1.1770864 -1.1443719 2.3672156 -2.4044516 2.1155117 -7.085761 0.5672332 -1.3337048 1.1405425 -2.4338062 2.8946023 0.45598918 1.6995921 -4.015783 -1.6692969 0.59013563 0.7927097 2.7751436 0.039312016 -0.7453217 0.5885956 1.0936561 0.49823827 1.4375943 -1.2026944 1.0738355 -1.2158301 1.9011232 -2.4621153 -2.62761 1.7817894 3.3103757 0.92158866 -0.5706555 2.14956 -1.09113 -0.7970022 4.178949 -4.038383 -0.9434483 -0.35263446 1.559636 -2.795643 -2.4452002 -2.2934108 1.1893593 0.9282497 4.0080132 -0.03890626 4.9995728 -1.2807894 -1.0906391 -1.0753261 2.8957162 3.7042973 3.4556465 0.69528115 -0.5466122 -1.1795179 0.47198933 -2.8453383 -2.7374206 -1.2039099 -0.82368946 1.1917596 4.111347 0.9543786 0.8208288 0.32678849 2.5064805 1.0017715 6.082505 -0.01970639 2.384409 -1.7031068 -0.42740482 -3.0912611 0.48436368 0.20161065 3.5648806 0.5631578	N-hydroxydihomomethionine is an N-hydroxy-alpha-amino acid bearing a 5-thiahexyl substituent at the 2-position. It derives from a dihomomethionine. It is a conjugate acid of a N-hydroxydihomomethioninate.
90659908	7.368294 16.617613 6.6471176 -12.217837 4.038961 -21.578209 -3.315938 12.717787 -1.0328238 7.9294567 12.681887 -15.932463 -3.2764432 -0.9438915 -1.7543945 -8.771959 0.35926938 7.0099516 -27.716887 5.316969 -16.10142 -14.280287 -5.419119 -22.832182 -12.001939 13.777896 1.1787789 17.167463 -10.598223 -12.467934 0.85527337 -9.208384 -1.5214319 14.260418 21.793598 9.298589 -8.362235 28.73606 -3.176885 12.067684 -13.34795 -12.416347 -4.1162663 -8.454853 -20.738148 1.0880448 -2.492364 7.7753496 -3.8784583 17.244377 21.608543 4.2160153 15.836682 9.871045 19.06665 -13.435313 1.2213864 -0.32852715 -6.2515984 -7.1609306 1.073937 -22.78758 3.3906832 24.841244 7.8469634 2.7194564 2.183588 -0.7989698 8.612458 -6.6306443 -0.45134628 1.1386789 -15.86705 13.052851 -3.7538724 -1.1448367 -13.571692 15.076096 2.8092308 4.7505813 -14.54639 -9.893453 -2.8865771 10.201902 4.2839665 -0.59262073 14.581066 10.272131 25.08101 -11.621113 3.8301048 9.626808 9.408603 -1.5516258 -2.696712 -2.0020194 14.092484 -1.3487272 13.060898 10.438342 16.339857 9.856776 -15.54621 -2.4854608 -14.034744 6.84883 3.9859018 0.16694064 8.379592 19.590538 -13.869741 9.306371 -12.029274 -1.5266556 11.693874 -1.7809157 -4.9615445 5.6814437 17.190075 16.94084 26.752008 5.5070124 -23.428823 -2.9384131 9.674076 -34.66626 22.205502 24.646564 -0.8958225 17.66227 20.15506 -8.535128 -13.49583 15.585012 24.601301 -0.7770586 14.492721 3.0982327 30.506704 7.0567822 -13.02734 1.2412502 -0.3591385 9.712034 31.20934 -29.415182 -9.613242 29.033588 -19.998524 4.253577 13.565199 4.2349763 -18.887741 2.502779 -8.414096 10.476283 21.840626 25.10265 34.845943 -4.5191116 -25.410206 6.353205 -17.240393 -12.953092 15.449377 -2.8167412 25.372484 18.387833 -18.563133 12.209413 15.290578 23.183578 1.3567829 -0.088269964 -5.5561366 -2.4508872 30.508307 14.337443 -16.670128 -21.59063 -3.037534 4.3645973 -13.556282 1.2688249 11.340629 4.7291107 0.20526257 -1.5502529 10.436795 13.400802 7.0791235 28.246904 -1.2059678 1.3668997 -3.8873937 3.4864306 4.7406034 12.262319 4.267003 2.8463438 -16.145811 -4.379407 10.770494 15.071041 7.8231606 -8.90687 1.3398471 3.378582 4.0960646 10.912099 -7.260928 -3.9120097 4.1359973 -14.829369 -4.3793297 1.6060586 -12.635411 -1.1561074 22.75298 -7.0570927 -8.848826 6.151358 -10.608165 13.284414 -32.062992 -4.249543 -11.663917 1.13809 -9.308419 11.497959 1.6880279 8.1476965 -9.39811 -8.21991 1.1604408 1.4625942 28.832006 -2.320894 -11.876668 -0.34999657 -1.3255644 -4.624042 5.2813888 -7.1405864 13.208779 5.1699705 3.919101 -5.7566166 -4.7763357 10.007925 11.360778 -1.5823396 -4.362965 3.9805026 6.4435816 1.4949262 8.314521 -21.786041 -13.082734 -3.9423504 0.83361727 -11.026383 2.735913 -9.056168 14.7049465 -3.2217348 1.5822952 -9.534664 16.353079 -7.7905087 -8.599532 -2.8950195 7.0512676 0.77275026 12.087132 27.124485 -7.558524 -17.70281 15.39295 -2.198198 -2.7416134 -7.7971888 -9.0806465 -5.30676 19.842218 1.4520347 2.8454046 -8.872047 12.739012 8.215174 17.818695 2.0992637 18.972282 -2.9047973 9.415538 -19.32197 4.8567333 -0.9713967 12.116835 12.530281	1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)(3-) is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate).
71581001	4.0102944 17.247276 5.1066303 -2.1133142 -3.1819007 -38.11857 -6.0827746 -4.0813193 24.53704 16.260515 5.671809 -11.789154 -19.845684 27.409317 12.7278185 -1.9978108 23.169895 -15.209828 -51.232433 24.856586 -14.873509 -35.712563 -29.17699 -5.510323 -27.221249 7.5823364 1.3919233 26.260433 3.244163 -16.422546 6.025449 -0.29593915 2.6348119 19.415945 43.5123 -3.796904 -9.711885 22.383703 -4.330702 -3.3833542 -25.652515 9.501125 12.07087 -0.5499618 -3.5856228 -5.7416863 0.05550203 8.175263 -3.1395452 40.814896 16.4425 -13.549645 23.55506 -3.3594382 27.382359 11.032044 -9.050463 24.088253 -8.83029 -0.7015002 14.945262 -19.145826 -4.5255427 25.094042 -13.3244095 -6.1753016 7.492534 11.800799 2.1337388 -18.909964 -7.064254 9.851643 -19.994585 7.528016 9.06222 -15.222243 -27.983799 31.567183 1.2261637 10.3312 -18.23286 -11.767092 -6.4574766 13.538415 9.221042 -10.678082 20.798698 -2.6810694 26.060776 -12.566301 4.142262 -2.5696676 -5.6115117 5.1075993 -5.1793485 -1.9167897 9.730959 7.8737645 -3.0647085 -9.250759 15.897488 -14.338535 -30.09522 0.18127628 24.204746 15.464735 -7.414713 -9.390106 -4.538961 15.170989 -20.054281 14.745119 14.830638 -5.400288 34.58684 -22.952206 -8.079438 6.098113 23.531221 20.707329 19.271801 10.167758 -23.457867 -8.294475 20.293385 -48.16887 36.93795 15.609384 -26.417248 23.14492 0.99968743 7.607099 -29.396765 30.047884 46.762966 12.251265 15.335477 -1.705258 30.722395 31.239006 -20.220066 0.73141116 8.171687 10.041496 34.509853 -15.862005 -20.867748 31.88631 -27.612242 4.544733 10.988086 5.62338 -20.955305 8.00187 4.669152 8.430682 35.799236 21.369715 38.46868 -12.352664 -36.470657 4.3435273 -20.415136 -5.1370816 -3.7581475 -3.6403399 57.344086 14.882716 -23.427687 -3.0203497 15.290547 23.437788 11.711791 -3.1364326 -9.098433 -0.66656005 17.049719 27.021019 -6.539664 1.8649008 -24.213387 10.960604 -25.759642 -1.0904622 8.504557 -7.175312 2.6392355 -13.181078 7.359157 -0.094794214 18.657373 15.293006 7.144716 5.7808146 6.939042 13.1807 10.751018 0.19318515 6.538694 8.258305 8.323377 0.26240587 16.15061 31.369287 16.045 4.888767 -1.6948007 0.36902803 0.12015775 19.391516 3.4622896 -7.875033 -21.092144 -17.71334 -7.277552 16.069542 0.709533 -3.4406464 5.8542714 -9.112574 2.5451996 -11.932278 -3.2283647 15.3735485 -5.1165094 -26.027575 -21.0056 4.3490443 11.982695 14.17922 0.45723373 1.6502484 14.09165 2.2757683 -3.1100895 5.2634645 23.890684 1.3362806 -26.101894 -20.986933 -12.021256 -5.900909 -8.723716 0.102274075 8.520355 2.9568634 1.7192287 -5.384166 -6.2239685 -12.13863 7.663367 6.78203 -13.970209 11.549042 14.048963 23.152071 5.4973927 -29.85608 -9.440958 8.808826 -22.831453 -4.5052 -0.40082926 -1.6283911 -3.4226193 -14.113506 12.335812 2.6274357 20.737162 -3.8202622 -0.15186642 -1.3214339 -4.467371 9.082226 34.965687 22.15876 -4.023654 -11.619361 6.885528 3.762005 -9.478051 -11.473883 2.1064541 3.52489 15.077743 -22.803768 -25.979725 -9.729147 32.04051 11.784846 7.672817 -10.800928 44.425804 -0.5388686 2.851302 -34.730373 -0.97365856 -11.109527 14.771884 11.601865	Avenacoside A is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a beta-D-glucoside, a hexacyclic triterpenoid, a spiroketal, a steroid saponin and a trisaccharide derivative. It derives from a nuatigenin.
24853674	6.9896154 6.9022226 -0.899303 -3.8621533 -1.2909987 -6.1070614 -6.240084 2.5444202 -1.4468656 8.486572 7.568953 -8.334623 -2.171381 4.7470684 1.4606011 -2.1516693 6.531231 2.3989525 -12.51025 2.6156683 -6.3274775 -9.431239 -6.1854877 -6.4420586 -6.2356634 7.503912 0.14590165 12.757039 -2.5527802 -7.5326633 1.7861276 -3.4662871 -0.051332265 7.5470724 11.703027 1.579589 -4.8478565 11.988091 -3.368142 2.5072668 -5.3486857 -2.852995 8.015543 -3.016961 -6.0216374 -2.4575381 -1.0106218 0.772188 -2.8849862 7.5701847 7.910382 -0.99128807 7.50174 3.2756386 3.6174102 1.1455737 -0.34571865 2.8873413 -0.9798743 -2.3890152 5.7646866 -10.585442 -2.227983 14.231433 2.2470887 -3.280335 0.31601506 2.704503 1.958355 -4.5470767 -3.1349125 -0.6373155 -6.2890143 3.9954622 4.0113564 -1.9446051 -1.3176742 10.923587 3.2934134 3.509005 -6.093483 -3.1457639 0.48746258 10.506759 2.5848525 -4.8851957 5.5400934 -2.7452228 15.145139 -7.8943124 5.738841 3.4961982 0.5911917 -1.3055761 -1.6082029 2.794335 -0.10982009 -0.08143719 -0.14033121 2.4372928 3.2868524 -2.6826475 -9.114783 -0.28388906 2.5600471 6.9124656 -1.3777665 -2.9240253 -0.70881104 11.344561 -7.7012706 5.419622 -0.16718674 -1.219147 8.865274 -3.980839 -0.5526478 1.8697426 8.357954 10.306062 8.458081 4.0980287 -8.888254 -1.1617225 8.423445 -15.836532 10.004861 9.504791 -2.8537612 9.490265 7.9657717 -1.6329769 -10.172405 6.341186 13.0996895 0.064536266 7.598574 3.755194 11.0067425 5.5017223 -6.163362 -0.6761713 1.2399275 6.495827 8.069352 -9.796106 -9.090133 10.381865 -6.989589 0.68062925 1.4980752 -0.26968372 -8.430306 3.2773902 -2.848519 1.50187 8.677617 9.5286255 11.839602 -2.9345326 -9.753169 0.7299294 -9.151303 -6.5175447 1.4504852 -0.37894884 12.024832 8.077903 -8.789848 1.8587312 1.936636 8.4755335 0.8375925 -0.13815401 -2.782411 -1.1688104 8.278917 8.021484 -8.263549 -4.73713 -2.5592682 3.3810408 -9.35279 0.76893055 7.665209 3.311306 -3.6769621 0.66933006 4.5498085 6.5621333 5.451095 10.094945 0.4098915 -1.714869 1.1090232 3.8904285 6.54918 4.079443 5.2686563 3.9144292 -1.5918559 -1.5753945 3.55748 7.084352 4.8905873 -2.5086205 2.7133946 -2.4955075 0.84402114 3.5724597 -1.6212357 -0.44780463 0.92130244 -10.2725525 2.6015487 0.4736034 -4.340509 -2.9572287 3.6488273 -2.7113075 1.6354254 -3.2219937 -4.324074 3.1836123 -12.537659 -3.9649758 -5.463617 -0.51688904 -2.1272268 7.215233 0.6055948 1.7032096 1.7238345 -2.0597353 -0.657439 2.0522833 9.379621 1.7001292 -5.2861524 -7.1001678 -3.43528 -5.163053 -3.9309487 0.71189594 -1.1919216 0.71345687 2.7211046 -0.035590604 -5.201965 -0.13235384 6.210879 0.86813575 -2.2490747 4.9655437 2.4503343 3.240476 5.885351 -7.3628407 -5.2917147 -3.6060078 -4.6068883 -2.4191654 -3.2183673 -0.9396185 -0.3152577 -4.4784813 1.1535476 -7.5157633 7.603098 -1.1199296 -3.0586607 -2.8414786 -2.9411888 4.8739333 6.6814923 6.593884 -2.8340168 -2.574058 2.6875858 -5.1031933 -8.223987 -4.6852336 -2.7435412 1.7244961 6.8891287 -3.5428202 -7.3089633 -0.9374761 9.909886 6.72122 4.4641447 -1.2608247 13.591305 1.2031368 0.50605613 -11.866048 7.0556383 -3.5384808 3.0900004 7.7786493	Aculeatol E is an oxaspiro compound that is 1,7-dioxadispiro[5.1.5.2]pentadec-9-en-11-one substituted by hydroxy groups at positions 4 and 13 and a tridecyl group at position 2 (the (2R,4R,6S,8R,13S stereoisomer). It is isolated from the leaves of Amomum aculeatum and exhibits toxicity against some cancer cell lines like human lung carcinoma, hormone-dependent lung carcinoma and human breast carcinoma. It has a role as a metabolite and an antineoplastic agent. It is an oxaspiro compound, an organic heterotricyclic compound, an enone and a spiroketal.
71581071	-1.9614809 19.959562 -10.051126 -7.7617083 -7.4222813 -7.6676483 -23.26174 9.924079 -10.445539 14.331482 25.358229 -25.710365 14.481217 43.125225 14.760168 -10.494136 17.021992 4.1109834 -35.895096 18.462605 -13.393598 -5.939212 -11.438264 -22.526379 -14.538676 -3.1809688 2.218202 34.663425 -11.766989 -11.380336 -1.7774737 -1.0574818 10.925223 11.931508 16.612299 14.041986 12.617644 6.5543184 4.6672945 -3.4673476 3.9143348 0.46816063 -0.93663377 -13.989657 -4.527456 -4.416651 23.560055 -15.556604 2.971079 3.5200484 18.27481 -7.830661 10.622664 14.926076 -0.42657834 -5.6391754 -12.008341 -14.075437 -14.121802 -7.9553423 -7.3387485 -2.0186372 -1.0526003 16.652683 -5.1221952 7.508462 -8.37961 1.9881206 3.0582068 3.4915876 5.5240197 7.504893 -17.982206 -7.3655243 -7.1796894 -0.52839106 -22.916313 24.888704 25.876945 27.766344 -2.4738986 -7.814815 6.865338 11.660359 -6.439745 -0.3765081 4.28561 -9.753234 26.432714 -12.026503 -11.412231 -8.160937 9.871374 -2.0771031 -0.010249421 7.988731 3.0494843 -3.2900562 -12.445361 1.7286855 2.2829602 -17.56386 -24.214544 -7.517444 8.226404 2.5041506 11.694158 -9.911583 4.787369 10.081442 -1.6452304 -10.195945 -23.4325 -15.209236 16.608286 -14.461306 9.635692 7.2453413 10.376005 26.52914 9.813304 -3.9512048 -11.611027 1.2696922 19.779865 -23.889647 23.63131 12.959065 -2.060018 15.843431 23.144466 -5.716474 -37.593586 10.024921 31.038317 4.204733 0.21529843 -13.996542 21.173359 28.842794 -14.082579 -0.3184194 -3.162957 20.312588 24.36015 -28.410461 -10.491104 11.674368 -26.824366 6.9925284 14.559461 -6.658494 -47.93142 8.4568815 -2.6790018 -6.938454 14.331171 11.140978 10.849998 -26.346228 -8.402612 8.656519 -15.588255 -15.746821 17.984898 -18.57738 23.588585 20.79239 -5.366746 -2.4622002 -5.6990843 3.0536249 16.076427 -4.8760366 6.1755147 -6.3011913 11.497169 5.9362626 -5.651538 -0.6573 26.244438 -8.130738 -7.6794815 -12.66697 18.612156 -12.808345 -27.119205 14.005339 -3.8683338 -1.8232322 26.509867 6.17894 0.09967219 -7.222858 -6.855508 2.5155697 8.353574 -13.469837 3.1258087 -0.37120497 13.451242 -25.378998 10.554409 5.0969453 -6.374608 7.1071553 5.64918 -14.726533 24.041443 8.7998 -4.2502003 30.371325 16.042152 5.0729437 21.90992 4.675803 -1.2458785 12.906523 -3.2893517 -2.027724 9.207845 -22.765127 -18.076408 -2.8925858 -30.875761 4.00226 18.142546 -16.268831 8.736179 -10.29977 1.0876461 22.748411 9.204744 -14.446134 -0.2939758 -4.191936 -4.9562654 -0.3894782 5.389959 -1.2290208 4.699467 -23.162403 -11.200197 -7.087334 -0.06178917 -1.0343409 9.31983 5.356401 -10.911641 10.439282 5.5157423 17.399511 19.331171 2.1324415 -13.448215 -5.2246594 13.586233 -23.00568 4.4881682 -21.84105 -2.945319 -12.938355 -27.287872 6.3912277 -25.767416 7.855833 1.9480289 4.212889 4.6571345 12.47573 0.3639714 -5.764874 3.8357284 25.0556 22.828007 -21.040915 14.824417 17.96386 0.9829532 -11.775393 -27.535105 -12.607776 -26.218224 19.556923 12.975925 -15.9376135 7.5646734 2.709112 13.793283 0.39357617 5.6692777 3.1915271 19.73578 -11.832008 4.373697 -8.938817 2.3170655 10.887724 2.9780345 9.83462	Hexadehydroastechrome is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.
56951733	4.608855 15.4419565 5.5524855 -15.377401 5.5300856 -22.23367 -3.573924 12.795407 -5.132363 7.7318397 11.277172 -21.58121 -3.6579072 -1.5043662 -2.0733757 -7.567626 -1.790468 6.9611588 -31.466537 5.088684 -17.546694 -16.942142 -4.964172 -29.46496 -10.767689 19.634022 3.1695902 18.290148 -10.93769 -14.580184 3.5099447 -10.199207 -0.12530762 17.495996 22.857979 12.324445 -12.352284 33.16624 -5.5797114 15.202635 -12.370962 -18.201742 -4.0869384 -5.4555693 -23.719858 0.32451832 -5.6115346 10.6023445 -2.5324285 23.510086 19.816996 7.118202 16.565153 11.535045 19.48446 -15.009742 3.069652 2.91407 -1.8988438 -8.464569 -0.8940926 -27.438457 7.359208 29.779459 9.258277 1.2037431 0.2358356 -0.7688651 3.9877362 -6.890712 -0.574426 -0.8262764 -15.4060135 15.421621 -4.3709593 -0.71341544 -9.995289 16.501226 2.1562068 4.4784093 -18.516811 -9.655585 -0.9005605 15.604066 5.8513417 -3.0440938 14.934379 8.400938 29.135984 -12.817334 4.7671976 10.680972 11.133209 -1.4505091 2.163553 -1.5545694 8.865472 0.9975614 11.53885 15.308207 17.119293 12.239461 -17.509243 -2.7272632 -11.847988 9.378087 2.7575128 7.727799 8.614333 20.753363 -15.080263 12.660252 -14.324093 -3.4711452 11.26115 -7.8585653 -5.490419 10.700812 18.246727 23.201628 27.996693 10.302835 -25.28752 -2.2705407 9.90856 -36.229034 22.25344 27.547781 -3.9507093 17.23058 23.881655 -9.747537 -13.865795 15.826288 26.002209 -5.3776526 13.031984 2.9511325 35.449528 3.3126159 -16.744425 2.1832154 3.403802 12.223465 34.11452 -33.437637 -13.837642 30.184477 -23.159054 4.4388223 13.885401 1.6160903 -20.244223 8.316468 -11.528616 10.905347 22.954277 26.637249 38.67849 -4.6041613 -27.351738 5.193369 -18.521587 -15.468717 18.209986 1.5613936 27.504549 20.247395 -14.280511 14.339862 12.770536 25.62454 1.2931502 -0.72182256 -6.884308 -1.1494033 35.02249 17.47176 -27.157228 -28.445293 -3.3282793 3.112615 -14.810466 4.207879 16.66187 7.4854093 0.5973319 -3.5735102 13.104717 18.237486 8.9000845 29.335676 -4.764611 -0.60651714 -1.0507584 7.458004 1.9463892 15.400714 9.203145 2.200431 -14.188289 -2.6810265 11.394156 12.909325 7.7488937 -15.154054 -0.0031555295 2.159662 2.3617687 6.473359 -4.588749 -3.0130289 6.819814 -17.238699 -3.1996717 3.4774446 -17.612206 -0.5808703 22.039734 -11.463161 -9.217956 8.357884 -9.586885 13.778628 -37.862022 -2.32575 -15.110043 1.5768855 -12.13842 17.745157 -0.14876737 5.5635533 -12.620991 -6.378766 0.3904215 -0.63460135 28.45107 1.378535 -13.774772 0.72994757 -3.6041903 -8.119811 6.5159845 -6.3352933 14.89122 8.479463 3.9310849 -10.193289 -8.316601 13.96728 13.997105 -0.6021284 -4.370846 9.805543 6.119133 -1.2850093 10.84869 -23.353798 -17.223705 -4.671521 0.340069 -13.527886 -0.24002436 -8.894396 13.93128 -1.8713953 5.553067 -12.331994 20.6001 -8.580472 -10.084381 -6.9779963 1.7022974 1.8553853 10.896059 30.551315 -10.940323 -15.339027 18.082037 -5.282448 -7.2004333 -5.929649 -6.323068 -5.099477 24.492199 3.1339498 0.4713835 -3.4198608 17.931158 12.465741 18.42601 0.4337579 21.63776 -3.345137 7.494286 -22.905537 8.639823 -1.77153 14.437485 12.928773	Ins-1-P-Cer(t18:0/26:0) is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylphytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/26:0)(1-).
86289642	-0.24664775 2.4555032 -0.06473538 -1.6586533 -1.2627417 -7.123216 -0.04823883 0.5680307 2.7263703 1.5893731 0.26889905 -3.0665386 -3.5156953 4.114367 0.8985298 0.9908616 2.7112722 -2.9935827 -11.4100895 5.0352397 -4.3471828 -7.4140363 -2.8604057 -2.9464996 -3.9710248 0.47061315 0.43530267 5.9968667 0.26721647 -3.245191 1.4764681 -1.6442516 0.014262039 4.601235 8.016901 1.4434048 -2.3686993 4.7597837 -1.3657141 0.79898596 -5.017277 1.7922722 -0.027187735 -0.61944103 -2.5297909 -1.2155842 0.81939936 1.1930939 0.97459143 7.452226 3.4102278 -1.7059606 3.826419 0.072161734 4.587339 0.40717238 0.04087859 3.6313348 -1.3096517 -1.1583366 0.87719774 -3.5290189 1.6857884 5.5029373 -3.3272746 -0.550604 2.8112187 2.8284085 1.0468749 -3.689984 0.027266353 3.4849756 -6.148561 2.1072593 -0.14497513 -2.6413646 -6.551531 5.1750007 0.8723606 3.4034276 -5.866586 -2.5909317 -1.7361231 2.9414089 2.9247167 -3.836233 1.635 0.49202555 5.000429 -2.0927372 -1.6116974 -0.22380416 0.1276119 1.5298806 -1.5491185 0.4143402 1.4665123 0.101520255 0.4431752 -2.4126732 3.5685925 -1.7027023 -4.2112575 -1.9136981 2.9963768 1.8259698 -3.1457567 -0.863092 -1.5847269 3.0980878 -4.0362473 -0.44509038 -0.025345743 -0.37911814 4.6656294 -3.8105125 -0.36977428 3.2890167 3.4186823 2.632015 2.9098744 1.0358634 -3.9865446 -1.5579019 1.5593385 -8.381158 7.5361876 4.3357644 -6.189275 1.9384927 1.5392957 0.81021667 -7.252383 5.8586564 7.5907855 1.0080471 1.5029141 0.7218422 7.504942 5.521702 -3.5052462 -0.48140022 -1.1524677 2.161747 7.5994773 -4.147294 -3.8005433 6.8993697 -5.180217 1.0280142 2.699775 1.2395129 -5.8828535 1.702236 -0.22805135 1.787258 7.3886614 4.559557 7.332829 -3.4257872 -8.467917 0.20490347 -3.4892213 -1.6211524 -0.43219823 -2.0224733 10.551913 5.012353 -4.398994 -0.022849895 2.5438447 5.3263984 2.4285488 0.6844733 -1.3844622 -0.6230595 6.4298058 5.412258 -2.494797 -1.9185995 -1.4638038 -0.29954508 -4.8138976 1.1454949 2.2525773 -0.16419546 -1.1901596 -2.31246 1.3971493 1.5354092 4.554305 4.4240146 1.6898752 -0.37778544 0.59543276 2.1657052 2.0098271 1.3527374 2.1575885 1.3031125 -0.6869925 1.0111924 2.7403452 5.807102 1.7400743 0.25181854 0.078138515 -0.68084955 0.42706978 2.7780797 1.9341061 -1.4327387 -3.8473809 -1.7908614 -0.89164126 2.8118584 -0.42975706 -1.1546919 1.3503302 -1.5659034 -1.2410018 0.46490476 -1.3436266 4.222135 -3.5921497 -2.268048 -4.6021547 2.3790276 -0.115715496 1.541123 2.0189645 1.260951 -0.14087856 -0.018518507 -0.30714303 0.5438038 5.1880717 0.24915144 -4.809333 -3.2546732 -2.0164652 0.4960148 -0.60753584 0.5301144 3.646715 0.25666893 -0.15180928 -1.263327 -2.3995008 -3.000332 3.7924864 1.3140868 -2.8382936 1.9242278 1.8450246 2.2019482 2.5195875 -4.6761203 -1.4589895 2.2238932 -2.802793 -2.047518 -0.3656224 -0.17867172 0.811082 0.06622699 2.9908576 -0.52937555 3.66585 -0.6125869 -0.35407323 -0.5556602 1.15317 -0.037201717 6.1082993 3.8925118 -0.57147837 -3.1969192 0.10907644 0.49063247 -1.695904 -1.3047217 1.9487851 1.2634093 2.5171497 -3.620011 -2.7715795 -2.2272265 4.7874537 0.25024486 2.261542 -3.5505967 7.8136435 -3.5905259 -0.68438554 -8.616498 -1.414038 -1.3522205 2.402432 2.5622087	Ascr#11 is an (omega-1)-hydroxy fatty acid ascaroside consisting of ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (R)-3-hydroxybutyric acid. It is a conjugate acid of an ascr#11(1-).
157384	1.8242475 9.444174 -3.3810058 -3.633598 -4.291253 -10.585512 -4.9261312 -1.1649079 2.740897 3.4815655 9.570749 -9.157372 -3.7608228 16.256193 5.647899 0.688862 12.16572 0.91520166 -20.993164 9.434751 -2.7651148 -12.247252 -3.042006 -3.6736434 -3.174458 -0.5187958 -1.7352896 14.060651 -0.81347775 -5.272588 2.43931 -2.26197 2.3109236 9.625383 10.511821 2.0538564 -4.3418474 7.4369035 -1.2472786 -4.498939 -5.099313 3.5815444 1.2139649 -9.369651 1.7196208 -3.5701299 5.7571077 -3.686504 1.294684 11.373696 8.950454 -4.8008637 6.0468416 4.949656 2.1973414 5.8372855 -8.348745 0.17853196 -7.253909 -3.0974655 -0.94614375 -3.6553843 -4.4575562 11.353533 -3.8206987 -3.4363577 3.5601285 7.8682766 -3.6228414 4.5848465 1.1612401 -0.59731305 -7.08474 0.61632216 0.34167188 -6.6010113 -11.500965 17.005466 11.390181 12.966999 -6.443647 -6.197105 -2.1946611 5.883483 1.4755157 -5.0706987 1.9164464 -7.5686936 15.365186 -6.3701844 -0.09928571 -2.141661 -4.205199 0.82113236 -2.2711625 6.52691 3.0672266 2.082333 -2.381723 -1.6943845 5.5967 -12.390787 -14.597016 -1.8430858 11.08571 3.2530239 -1.507295 -6.180846 -2.0113792 3.1428597 -7.946526 -0.90991217 0.29579812 -1.341623 15.209252 -6.74577 0.9604001 -1.1529208 6.8274837 8.916212 6.824085 2.2277522 -11.125606 -1.5223172 12.428243 -14.396027 13.476736 5.3584437 -8.480981 6.4178815 5.00167 1.2562516 -16.999304 7.037043 19.702343 7.1020365 3.773912 -1.9435284 8.245439 15.109909 -6.8102746 -2.9631288 -5.2820244 3.6399422 12.552458 -5.7384396 -8.6812725 8.402735 -11.362573 2.9138858 9.275753 0.041927416 -20.378088 4.4199615 -3.466057 3.4066246 13.626177 4.7054853 1.9910609 -9.596136 -9.405114 1.3413439 -7.18221 -1.7524357 5.843461 -6.2093563 21.469093 9.430486 -8.215914 -7.409754 1.2140515 6.490275 7.2126894 -4.609784 -1.9618286 -0.7989539 7.240107 5.6208496 -3.3372939 4.1883183 -2.239857 -0.15842009 -10.977738 -3.7953835 3.4982078 -5.4306602 -6.8560066 3.652819 2.4839847 0.6157249 2.8074794 5.3128557 1.7113605 0.16506052 -6.062802 0.6980055 5.381538 -4.3073163 0.6373602 2.5407534 3.9855957 -8.839083 4.9709544 8.961885 5.835867 1.4605848 -0.7557482 -2.0506163 5.271688 5.858988 0.25055072 7.3906226 -2.9497108 -3.051721 2.626201 3.0739486 1.9850317 4.016434 -0.17413911 -2.1354759 2.0987203 -9.3767605 -1.3239242 3.4460506 -8.610738 -7.659318 1.0247903 -5.531435 3.8851807 -2.6175208 6.238053 7.7094636 4.5628843 -1.4997424 -3.0573685 2.683014 0.5846136 -1.2929379 -3.2905643 -8.369723 -2.8269143 -8.766015 -7.01142 0.024748482 1.4565192 -4.0925374 3.4273615 -1.3937066 -1.5620927 -2.800788 2.9390783 5.902104 2.2956116 3.5466785 1.1766118 1.8537705 4.041481 -11.496465 2.6079843 -3.1941535 -4.974094 -7.456689 -7.5126634 0.8601634 -3.6302323 -0.9243604 4.864533 2.6900616 5.5292583 3.2838118 4.9409375 -3.5537214 0.25819916 10.611346 13.832189 0.9880891 4.4438634 2.4917226 3.4981577 -2.3921015 -13.674286 -10.911118 -7.1937003 8.669822 8.129577 -10.66635 -0.39973235 -1.9627068 12.18659 2.175161 0.4023327 -3.6586897 16.730066 -2.323514 2.0361528 -12.340921 4.2657547 -3.479696 4.03685 10.006757	13-deoxydaunorubicin is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage. It is an aminoglycoside antibiotic, an anthracycline, a deoxy hexoside, a monosaccharide derivative and a member of p-quinones. It is a conjugate acid of a 13-deoxydaunorubicin(1+). It derives from a hydride of a tetracene.
440256	-2.1737673 3.213553 -1.2258799 -2.8564997 1.2745873 -8.677294 -3.5495484 1.3531266 -1.7212476 1.1775545 5.686476 -6.2164226 0.20919955 5.0826855 2.4678824 -2.8556025 -0.36777854 -0.64966977 -9.496002 5.705429 -5.6067114 -2.9162476 -0.97983575 -5.311959 -0.7531534 -1.626818 -0.7695883 4.7912235 -4.431509 -2.4048762 -0.7160764 -1.0492499 1.2114149 3.830399 0.6282183 3.4101877 -1.1708868 3.7755933 0.6519164 0.6465813 -1.2453983 2.025725 1.1373127 -1.2755129 -3.2986307 -3.2476103 3.7396352 -2.2540932 -1.5646526 5.3183846 4.2741337 1.8298975 2.5430288 3.1820092 -0.33657593 1.0279708 -2.7212238 -2.1898232 -3.0541382 -1.87872 -1.9092278 -1.51241 -0.21882357 3.0229368 -3.814211 2.533626 0.82225555 0.29527196 1.0864639 2.7291768 0.7185197 1.4239507 -1.3629215 1.2944529 -2.796481 -2.0277622 -5.5255027 6.2468824 3.3766205 7.302288 -0.5440329 -3.3421783 0.026638985 1.2282465 0.8666377 -1.8608934 -1.217376 0.8681382 5.7962 -1.0580206 -1.3027071 -2.5519466 -2.081212 2.429494 0.8521707 0.6112462 3.7802086 -1.4783379 -3.5292764 1.0105793 -1.5289978 -0.41228002 -4.7512712 -1.6120485 1.9511478 0.61148894 -0.17726801 -5.0784717 0.7151197 2.202057 -5.150396 -3.095038 -3.3200397 -1.3611954 3.3442745 -1.0140388 3.766252 2.0739665 0.61008006 4.4061112 2.4262514 0.046048325 -5.4907846 -3.0576046 5.4758434 -5.0463867 6.051613 3.2725155 0.35273394 0.54100484 5.333429 0.067398 -3.8674176 4.2700143 3.80926 1.4290246 0.25155872 -2.2019317 3.5911922 2.1549044 -3.109494 0.21181679 -0.59012485 1.2636874 10.035375 -5.3025694 -2.4719944 3.2584481 -3.412931 1.5604447 6.4091578 -3.3510892 -4.266861 0.33963698 -1.2925594 2.372166 3.8314335 1.5129912 3.1919305 -3.3109581 -3.0973258 0.06720147 -3.0958574 -1.4065304 3.5218735 -3.6810372 9.395825 2.9825063 -4.024233 -1.4940099 2.4181757 2.6526604 3.7575288 -0.099883504 0.6196242 -1.759667 7.808265 2.9564254 -4.817468 -3.8719273 4.034912 2.3267379 -4.743205 -0.25763625 4.23571 2.0978649 -4.1303663 1.3212084 1.3724947 1.3470058 5.713802 2.0455337 2.479072 -1.9126989 -2.5814948 -1.9513857 3.5500247 1.0343759 -0.19331197 -1.60059 -3.0401103 -6.8258624 3.106093 3.0736341 1.8790225 1.7007978 0.33025566 1.0685589 4.6420426 4.558083 -2.1648436 2.0439563 -0.36812285 0.5663058 2.4642956 2.5778503 -3.1754382 1.0642769 0.5149212 -1.6954092 -0.73802423 -3.565115 -5.4460106 0.9607083 -6.1715226 -0.9851356 2.148118 1.4053917 -0.5471365 0.87426585 1.7365971 8.570741 -0.64405954 -2.4784641 -0.79341173 0.96076363 1.5692794 0.07971895 -2.4439437 -0.8518503 0.9162315 -1.7281612 -0.14171931 -0.4511721 -1.1542629 -2.2946339 2.7796462 -2.443206 -3.9617593 0.59958726 0.15998146 4.1424694 1.7364836 -0.31316468 -3.9251068 0.74851185 2.2001874 -4.8370185 0.9278176 -1.9862521 -0.68313533 -3.3063676 -1.0013806 1.815078 -1.4505469 -2.1484537 -0.14917503 2.2577453 1.1361574 2.5362442 -0.08096971 -2.4106505 0.78086036 6.3744316 8.799207 -2.59567 1.9052472 1.175681 2.145112 -1.6163386 -7.140001 -5.230059 -4.7097507 6.416048 6.71175 -3.5789106 5.01877 -0.6041421 5.8250527 -0.42684245 6.042431 -1.1560882 6.867405 -3.1766193 -0.04693171 -4.33535 0.034027368 -0.02882249 2.6214566 4.171262	L-tyrosine methyl ester 4-sulfate is an O-sulfoamino acid consisting of methyl L-tyrosinate in which the hydrogen of the phenolic hydroxy group has been replaced by a sulfo group. It is an O-sulfoamino acid, a methyl ester and a L-tyrosine derivative. It derives from a methyl L-tyrosinate. It is a conjugate acid of a L-tyrosine methyl ester 4-sulfate(1-).
7346	-0.5620363 1.2762485 -0.58454686 -2.9820378 -4.1282864 -3.129383 0.2910902 -0.46109018 -0.2957372 -0.047431495 2.6237683 -3.9662957 0.8763943 0.70932484 -0.31540978 -1.1306244 -0.40910137 -2.0545697 -4.2327466 2.3250892 -3.5320296 -2.0583332 -1.0841197 -2.0893474 -3.192175 -2.2730865 0.38662314 5.2292323 -0.91352004 -3.06154 1.2702533 -2.5901766 -2.002854 3.899546 4.4365435 1.3724619 -0.6160353 0.590202 -0.4720736 1.8984692 0.20926225 1.3761753 -0.2078012 -2.4962885 -3.027168 -2.1716032 1.4442623 0.4367075 0.6642686 3.0215604 4.2776513 -0.37890214 -0.15139797 0.9329997 1.9958018 0.45149705 1.6392361 -0.22361468 -0.17402503 -1.0194571 -1.5720596 -3.3413472 1.3048134 5.005339 -2.9921365 2.5033875 2.927746 1.9825134 0.9251195 0.33899143 -1.4712368 3.563585 -4.886043 -1.2843252 -2.1502643 -1.1567109 -4.13986 2.544556 0.37625992 4.6898584 -2.698722 1.1349238 -1.0443813 2.7388778 1.5157741 -3.2191696 -0.42993075 0.11816745 4.6333594 -1.1508948 -2.3959603 -0.5588603 -0.90350163 2.035989 -1.2849833 2.8633204 1.7879192 1.4005024 -1.6844251 -0.3226742 0.9497709 -1.7828462 -0.2744164 -0.3922341 -0.8113923 -0.87516034 -2.5308318 -1.8099382 -2.1231503 1.6872165 -0.4579873 -2.869893 -3.0392842 0.20975594 -0.45457575 0.4256025 0.7391411 1.9684713 0.6251812 1.0814742 -0.5462509 1.175687 -0.84433275 0.31838486 -0.574488 -3.191386 5.52406 3.160859 0.38002488 -0.17445268 3.8104544 -0.45806712 -5.3986692 2.0696914 0.6887024 0.030098446 -0.7634039 1.3175547 4.360626 1.2344007 -2.1031325 0.34463587 -3.337152 0.6818678 2.987356 -5.477798 -1.6971209 1.2782855 -0.7562106 -0.50376797 -1.5686764 -1.2911577 -4.253971 2.6268444 1.6836293 -1.7659826 0.28568953 1.4963797 1.7479908 -2.250382 -2.0146601 0.77718693 0.17217158 -3.1486762 -2.2380118 -1.718077 4.733135 3.2257478 -3.071258 0.07186642 -0.6918973 3.9621196 -0.47779074 3.001761 -1.3042712 -3.0983768 2.4535613 4.1860266 -3.4446533 -4.918197 1.6972631 0.4624409 -1.9563595 2.0217798 0.67529315 0.97643423 -3.3676276 3.3218029 0.3512881 2.971244 2.1631212 3.798999 1.6269197 -2.615181 1.3159767 -2.976642 3.111152 1.361595 0.7063203 1.2459637 -1.5624666 0.3336187 1.2034599 4.3855004 -1.6898177 -0.2919758 2.4749224 0.49112493 1.9807363 2.0776541 0.5393456 -2.7969909 -1.2045369 -0.6731279 -0.020733804 1.9060621 -1.5639579 0.5160862 1.826303 2.101158 -0.38972437 -0.17979443 -2.1405625 0.37416524 -4.488415 0.9783328 -1.0184188 2.2105153 -2.2779224 3.1544504 2.7866223 3.622465 -2.5211606 -2.4779665 2.7650735 0.8665595 0.54263276 -0.67899024 -1.4994376 -1.35544 -1.4601587 2.5165975 1.5828141 -0.40942946 0.22542039 -0.9647523 -1.2692572 -0.1837613 -2.9560266 -1.6963581 1.6752865 0.352679 -0.22322187 0.15694436 -0.45232815 0.7766538 -0.25418264 0.30996633 0.90326846 2.1071227 0.12404823 -0.15153325 -1.4277955 0.4768725 1.0346873 1.7674983 -0.018633574 0.09077828 1.1369042 -1.3167437 0.3105995 -2.998049 -0.111382805 1.9746852 2.945533 -1.8550601 1.6791077 1.1696746 0.42015436 -1.4589354 -3.752629 0.72135997 -1.2442178 3.0232148 2.6254637 0.009758074 -1.178958 -0.2989445 0.9168211 0.36886185 4.114131 0.8028606 2.9514818 -4.278257 -1.9389648 -4.9460635 -1.4492273 -0.58247185 0.12778307 1.4496233	Isobutyric acid anhydride is an acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from an isobutyric acid.
14482358	-2.6564612 2.249563 -3.6682746 2.017104 -0.2201193 -2.0468554 -0.6205625 -0.78277826 -1.1258448 1.7665421 -1.7557868 -6.7894964 -0.38913894 2.2732422 -1.6421819 0.121143386 -0.1597431 -0.18820761 -5.7391076 0.4549247 -4.02747 -2.855458 -2.7292967 -4.8111577 -3.0424697 4.382921 0.6611923 5.900011 -3.1402972 -4.21473 -0.9935932 -2.708917 -0.33193126 5.1231976 4.6917877 1.1834145 -5.63045 0.18883057 -2.5581148 1.8335595 2.8870642 -1.0683275 -1.7622954 0.41237485 -5.504646 -3.3036718 0.8972107 3.473091 2.8389695 3.1589224 0.6886572 -1.1092923 1.9997551 3.3751645 1.0338659 -1.4799422 1.8322116 -0.09344365 -0.7269247 -1.992282 -2.05445 -1.5203315 2.0508246 5.850289 -2.6156561 -1.8631923 4.2254176 5.424755 -0.91379267 -1.6953502 -0.31302705 3.4416754 -4.8311253 -3.2883883 1.6092268 -3.0874076 -4.46433 3.4864123 2.9941916 3.2426536 -0.103083536 -1.0560403 0.21786495 6.4699817 0.77284414 -0.53586876 1.1885798 -0.3267296 4.973061 -3.807154 -1.1623423 0.3778314 1.4865674 0.9778848 -2.7658226 3.5850613 -0.51048696 0.5072361 -0.44723576 0.71869016 -1.7167282 -0.3562932 -3.4274516 1.0135125 4.491089 -0.080875695 0.8037878 -0.40654778 -0.78707397 7.9758015 -2.7891812 -3.720509 -6.2856274 -1.1019976 1.6219442 -1.4194732 2.5376582 0.7639405 3.0735397 5.2027245 1.5964733 1.4506787 -4.2848 -1.24925 3.8107138 -6.180058 9.045731 2.292711 0.11939493 5.3621726 6.973726 -5.0676837 -3.8584874 4.6461453 4.8662105 0.14894405 1.9692142 1.8821297 5.4419274 5.019117 -1.8604687 -2.7739918 -1.1053452 5.7543526 6.241568 -1.9659939 -1.8371328 4.0685544 -3.9814153 -0.98859346 -1.051602 0.13201037 -8.990302 1.409556 0.13963364 -3.1945188 4.2159586 2.469819 4.4081845 -5.130234 -4.390781 2.608594 -6.5709376 -3.5030446 1.6553586 -1.7966142 4.2728915 5.630985 -3.4778388 -2.8688805 -2.8666718 4.771528 1.7637444 -1.119175 -1.0654005 -4.1467133 2.950266 7.2479277 -3.5765908 -2.510332 0.362123 -0.41240656 -1.1930457 -2.6504056 4.451475 -1.8645535 -1.0558934 2.6132927 5.081387 1.9072254 3.8002908 5.064579 1.2130766 -2.3516695 -1.6400529 2.2203832 0.21481782 2.0981443 1.9215883 -0.2803889 -1.0008883 -4.193326 2.6963727 5.5556345 -1.1291678 0.64665216 1.2594494 -2.9535708 0.44787118 -0.6584514 1.8203933 0.28827524 2.0832546 -1.7986016 3.9251626 2.3771582 -0.34954634 0.034107357 -1.566248 -0.66178584 1.8410932 -4.636476 -2.3751955 0.52238995 -8.832485 -2.2747903 -0.083498776 -1.9614124 -2.615067 0.5268411 1.0640715 2.4914331 -1.0245017 -1.5847747 0.6943125 -0.9417393 4.2304173 -0.17739297 1.7161798 -0.7800916 0.8504134 -1.035989 0.62334037 -0.13774304 0.50136775 -2.2991161 2.2076218 -1.5057935 -0.4966675 0.4908838 6.4206777 1.3686852 -3.0993562 2.8161433 -2.2789686 1.697913 4.4885907 -4.7884855 -2.1669197 -0.71189934 0.45559758 -3.7294207 -7.0603027 -0.7509041 -1.4405175 2.0101244 2.520412 0.24665058 4.741201 0.7259419 0.054505408 -4.087324 -0.7693439 3.9854395 3.2880592 -2.3473701 2.462776 0.5405597 -0.38119757 -5.920013 -6.910721 -2.0233705 -3.263114 2.6040764 5.92661 -1.7960734 -2.3462832 1.6429117 6.486742 1.29323 2.4497905 -1.4557557 5.73095 -2.5701077 -0.36919665 -3.359474 2.276127 -1.0536772 -0.53985035 1.2108692	Cyclo(L-leucyl-L-methionyl) is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer).
11877136	-0.19653234 3.1854365 1.8061094 -0.6292217 -1.2685753 -9.885391 1.2720301 -0.21385065 5.1617064 1.7803476 -0.6949644 -2.2645028 -3.9770925 2.0184035 0.79509735 -1.0669706 1.3899338 -3.1671968 -8.459468 4.203574 -3.2397394 -6.470139 -4.434998 -2.8775687 -3.4770157 1.767635 1.318874 1.8643504 0.7795613 -1.9598585 -0.2919275 -0.8493422 1.909628 4.238928 7.139382 0.4788074 -1.4918025 3.114046 1.572366 1.8134742 -5.23359 1.3078899 -0.4686502 0.63371223 -1.0904411 0.8439954 -0.07643613 1.9026518 -1.7543589 7.6469555 3.6536374 -1.0597425 4.04349 0.60486233 6.4362435 0.96785957 -1.4861951 3.160655 -1.5457891 -0.0172484 2.2898803 -2.7559268 0.053057835 1.5156236 -2.9713924 0.59808886 1.9342952 2.557343 -0.88132656 -3.6553311 1.4024462 2.6560004 -4.0235667 0.38956338 -0.55183935 -3.67268 -7.0135636 3.7625124 -0.15389672 1.0168097 -3.2570505 -4.9831114 -2.3873138 1.0603405 1.8789284 -1.0408299 2.971677 2.045704 1.6612073 -0.62527055 -0.4848585 -0.73475206 -1.4073344 1.9396727 -1.2258633 -1.4100022 3.8223882 1.3001989 -0.36160398 -2.1668687 3.67845 -1.6268537 -5.6433816 -0.30223945 4.102376 1.2854927 -0.907494 0.4647781 0.528802 0.7063589 -3.3095555 2.148327 2.2401888 -0.9760566 6.0925684 -4.2597713 -0.80552584 1.8638057 4.7113304 3.153488 4.3566394 -0.17934006 -4.5021257 -3.0273738 1.8210748 -7.01883 6.2862372 3.7897604 -5.3835454 2.9461792 -0.013611816 1.7695698 -4.584595 5.3812413 9.099196 2.244803 3.123293 -1.2397239 6.87947 5.0398097 -2.3009593 -0.3459837 2.0367024 2.1201308 8.695463 -2.741786 -3.0859363 5.5533595 -4.017374 0.6049533 3.638301 1.2726998 -3.6762757 0.09737402 0.59164196 2.1109285 7.801967 2.17344 6.5321054 -2.386707 -7.8061895 1.3783411 -2.5884185 -0.8434722 1.7402585 -2.5371096 11.744928 2.9289777 -4.650155 -0.2708251 2.9835546 4.2940536 3.2086027 -0.1875542 -0.6663717 0.7620742 4.280651 4.94388 -0.32896638 0.22280726 -3.3220732 0.77699125 -5.33047 -0.3660759 -0.15816204 -2.5161433 1.0725075 -3.3545702 0.9356419 -0.26755413 4.019015 2.7738936 1.4975641 3.1208582 -0.95263517 3.001969 1.7873286 1.0414863 0.22061974 -0.27132684 -0.2703452 -0.360822 2.3524528 5.9424033 1.435909 0.15625675 0.31257057 1.0074121 1.0417583 3.8283014 0.6861408 -0.41005665 -3.205798 -0.6260282 -0.830019 2.7662783 -1.5205222 -0.5193938 1.7866213 -2.2616937 -0.5836191 -1.8358687 -1.1277683 4.158874 -1.6407498 -4.758308 -2.7313533 0.5161609 1.3093033 0.51812226 0.4182148 1.9641049 0.79412556 1.5039146 -0.85260606 0.3161289 4.448468 -0.5685287 -3.9635658 -1.8918366 -1.6213032 -1.4945385 -2.4541252 0.16803086 3.4955337 0.2964662 1.1443657 -1.3537862 -1.2745031 -1.7069969 2.2956638 1.5657464 -3.6193352 3.2760587 3.0437555 4.3427057 0.9154887 -6.4078274 -1.9726793 1.9099102 -2.8343763 -1.9802048 1.3104658 0.66054946 -0.5082678 -0.76925886 2.7244654 1.5088211 4.082147 0.0048796088 0.015475318 1.0402211 1.6594841 1.8378711 5.903767 5.6234226 0.73725504 -2.7626953 1.339956 2.3921423 0.117203526 -1.6478928 0.5797273 -1.0339392 3.8763618 -3.664215 -2.4598386 -2.1676989 4.6757617 1.8831972 2.9441957 -2.4750278 6.9539886 -0.89933807 0.4822039 -6.556113 -0.79420877 -2.3208818 4.1729107 1.4057761	Beta-D-glucuronate is a D-glucopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-glucuronic acid.
160738	6.282367 6.186475 -2.9301054 -3.548258 -4.819013 -7.082515 -4.520512 0.2607185 1.9958229 8.075836 5.581758 -7.754231 -2.221859 10.373446 0.5838509 0.2227556 11.011114 -2.501343 -10.193091 6.520228 -7.842971 -9.254109 -8.521868 -2.773889 -9.061276 3.2287805 2.1812623 16.15885 -1.181739 -6.8514576 0.8376402 1.9069573 -0.6376381 8.129795 11.566325 0.2811129 -2.1336868 5.307728 -5.7851567 1.2923361 -6.1800823 1.5564231 10.052781 -1.2679844 -4.039332 -3.0207233 3.472067 -0.9219204 -2.3087523 6.383521 5.76586 -3.6171255 5.8722425 -0.20281285 3.1829867 6.4441404 0.9713274 5.70993 -1.4583275 -0.7865729 6.087199 -8.126763 -2.0897818 11.140398 -4.6199603 -2.6486773 3.7270088 6.1045322 3.1324897 -4.5928035 -4.575485 4.1504664 -6.23581 -0.43645886 4.43001 -6.5024214 -4.077941 8.932362 4.722875 4.7821794 -3.8584592 -2.843134 -1.5350006 8.938422 2.7881548 -8.306162 4.4843774 -3.3235285 13.124425 -6.4198647 4.747065 -1.5578609 -2.826675 2.2768192 -3.8396533 5.5250926 -1.0851433 0.92192674 -4.1998763 -2.0830283 1.2514142 -8.729441 -10.332637 -0.1432358 6.397628 5.1084046 -9.088105 -6.9641137 -6.5384517 9.283932 -9.470561 2.0108707 5.311468 -0.51769644 6.6765556 -6.5139847 -0.24275881 0.43959934 6.3279967 8.997597 4.0236087 3.4448426 -5.091676 -3.0049102 7.2213244 -11.678634 11.349739 5.7113247 -6.18666 8.850836 5.315253 1.7852601 -9.794749 2.2760935 9.779818 1.5785725 6.7356877 5.020487 10.178885 7.8186893 -6.745026 0.7007002 1.0741143 6.0321217 1.4619504 -4.928711 -7.474676 6.554115 -5.667207 0.5629975 -2.8059251 -2.9280522 -8.35548 2.4626956 4.2471185 -2.9967766 7.514293 4.9120994 7.506661 -3.7140453 -9.8017435 1.7248874 -7.500467 -5.359245 -11.484087 -3.992325 10.587741 3.0226784 -6.2004156 -2.7030168 -1.4590342 4.323823 1.9954116 2.2620952 -3.7335203 -3.3782878 1.8851434 10.480732 -3.511083 1.4034685 -1.0599374 5.6819777 -7.756382 0.9888892 6.3960667 1.4197353 -1.4004314 -0.70463985 4.2448936 5.1398945 8.041834 8.147945 5.3728843 -7.1803746 1.6947229 3.0766747 7.0363665 2.1238916 3.1792436 3.6520264 2.8570273 1.1076658 6.497225 8.797395 5.076182 4.991187 3.8162353 -0.6156074 2.6296794 6.455415 0.6909206 -1.3209529 -5.6993046 -6.710189 2.434972 3.1192727 0.18273383 -4.906471 -0.3149237 -0.13952841 3.9050527 -6.259219 -4.8850336 2.4931865 -1.1304724 -7.267585 -4.7736864 1.8396256 -1.7132977 5.9816875 0.83867973 -1.1701943 3.0299366 -0.3624162 1.915802 3.7664866 5.7077947 1.3908503 -0.8679358 -7.8654485 -6.220036 -2.3632803 -5.083807 2.4723046 -4.7797604 -1.7424474 -0.61442083 4.4863887 -2.7312574 -6.027651 4.867556 1.0073934 -3.3285534 3.906957 -0.29350865 7.745655 7.391057 -4.422733 -0.43053523 2.6147983 -5.6873217 0.189914 -4.400618 1.2053406 -5.2380247 -3.38402 2.1605396 -3.57284 5.935213 -1.874048 -2.374136 -1.9993354 -2.322036 6.720524 9.262138 -0.2633675 -1.5809691 -3.0215886 -3.2514393 -7.5897403 -10.06941 -3.6136274 1.8639908 0.80220884 1.7917106 -8.815104 -12.04249 -2.6722782 11.442455 4.0325956 3.5733664 -2.9392076 14.149092 -0.85734 -4.5188866 -12.926755 2.4751172 -3.4398084 3.1289485 5.793815	12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate.
52929777	8.862938 15.831417 4.7918506 -12.874667 3.9784448 -13.0335655 -9.08802 9.4980955 -13.061298 10.703444 20.377472 -14.678781 6.6405916 2.8268347 0.8635309 -10.00356 2.4714954 11.798843 -26.881577 3.5714183 -8.803576 -9.62902 -0.8578329 -20.73489 -12.361566 13.307332 2.5978212 23.103699 -12.836532 -15.134168 0.06101694 -11.100146 -6.7700524 10.515775 22.09185 14.442349 -5.051667 25.877625 -2.298077 11.640889 -3.1902707 -15.192545 -4.43229 -6.492604 -21.443117 4.154381 0.37280422 3.7372115 -3.1002634 7.0882535 18.775856 7.118084 14.237474 8.671752 10.738441 -14.672946 -0.013690293 -1.227861 -1.7741218 -10.218334 -0.7255358 -21.06786 2.7527523 24.126822 8.265005 3.424633 3.4256063 -3.830211 11.792816 -11.103047 3.6360059 -0.31603503 -13.038376 9.928896 -3.0663185 5.655664 -11.294961 14.633355 5.8463516 8.136902 -11.394158 -0.7818725 1.6135768 15.8828745 2.9182885 -1.9111061 5.955866 5.5890546 25.843891 -12.589374 3.276774 8.968677 15.367039 -4.5228786 -4.1809354 1.7408046 6.5969477 -0.64130974 9.396464 11.828215 12.236329 6.933256 -9.837684 -2.8267322 -19.92175 9.056394 0.9783371 -2.1062815 9.347238 20.254713 -12.7451105 3.612244 -22.486395 -6.0054765 4.646241 6.7905993 -10.181652 10.275235 12.842388 17.781145 27.249165 2.5831969 -7.806299 1.5038092 12.904783 -40.079742 21.935024 28.041792 -1.6512785 19.553522 22.491215 -13.7667465 -10.6291685 8.821704 17.368856 -5.068576 8.784431 4.1976647 28.594715 5.0610685 -10.590215 2.3939128 2.0687058 9.742319 24.41568 -31.940355 -5.995369 23.744667 -18.099253 0.3881025 4.8251433 -0.8050722 -21.514492 5.058323 -7.6518664 6.9114623 6.5384865 23.328968 32.699722 -4.524103 -21.521683 11.636386 -9.80077 -14.522244 19.147049 -0.33483648 10.921369 21.467253 -10.271832 15.005274 9.753155 22.689453 -1.8488625 4.9455404 -5.0147142 1.0006669 32.590153 9.586177 -18.25651 -21.112015 3.1445704 5.029049 -13.294299 -3.557551 14.613429 8.303053 -8.644215 1.2224495 8.5410185 15.239761 8.174852 29.088997 -0.8019724 -4.9381905 2.9358597 4.850008 7.574355 11.606503 9.028075 4.637281 -10.064206 -0.6497076 6.0182395 3.8085258 8.599519 -9.085479 1.9086894 -4.802164 5.8957596 1.8349874 -8.602969 -0.20136167 10.399677 -17.134832 0.06162885 -1.6204184 -5.8768597 -4.425991 20.439316 -6.66757 -7.1474094 15.161756 -11.776145 8.201757 -34.615597 3.4017925 -14.425855 -0.32949454 -8.592 12.543594 8.120853 7.7422767 -6.4772124 -12.776792 6.934941 -0.48869294 22.902586 -4.5593743 -14.043462 -6.679876 -3.547229 -2.8877218 7.1482244 -9.411787 6.806408 8.036124 -0.9425509 -1.8768901 -6.435688 17.973654 12.132245 3.6793725 0.7898911 2.529608 4.760408 -7.1983232 14.828003 -11.812204 -14.867347 -10.036954 9.197348 -11.754748 -3.424396 -11.646746 14.633751 2.2277567 7.499599 -10.245111 16.125956 -7.151342 -10.4504795 -4.7838864 5.0570183 3.4489446 5.37036 26.025696 -5.097024 -7.243235 15.085385 -8.86457 -9.155444 1.8756644 -10.316948 0.6201424 17.523546 10.326778 5.417128 -7.1392465 12.962227 10.66284 17.002491 6.758157 12.819519 -4.8488913 10.576084 -11.244616 2.4487374 5.535 7.352667 9.544676	1-hexadecanoyl-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl]-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl and (5Z,8Z,10E,12S,14Z)-12-hydroxyicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
5284419	-3.992537 10.557921 1.086721 -1.1285 0.40973905 -23.509739 -4.650026 -1.7596301 9.104799 3.6687257 6.75062 -11.311162 -7.419203 20.03708 10.092182 -0.5921011 9.639039 -5.2454576 -30.828825 15.243561 -6.447753 -16.7866 -7.2556133 -8.863148 -9.1503935 3.0650215 -0.2505571 14.397838 0.4682043 -6.1752787 3.792705 -1.5229675 7.418353 12.013715 15.0931635 2.8937364 -2.596741 9.7273655 0.6533106 -4.1356177 -10.49076 6.9252677 -1.9354098 -6.1985774 1.7542855 -7.7401185 6.956852 -2.5432954 2.506275 20.585646 11.357271 -4.270219 11.194949 2.486034 11.619382 4.195812 -8.58811 3.5011263 -6.335948 -1.9590033 -0.14288303 -6.7309036 -5.3447347 8.349072 -4.0010147 -4.199584 4.3570104 5.88804 -1.1456718 -3.4490345 2.8918996 3.3569608 -7.1636534 5.7647705 0.45128566 -7.990549 -20.948818 20.198103 6.612535 9.459739 -6.4493136 -10.355646 -3.1129332 1.694285 4.9247217 -3.8334188 3.67044 -4.622978 15.798994 -7.725348 -3.779961 -6.2964144 -0.28567868 2.052729 1.4070891 -0.7754111 8.765326 3.4969053 -1.3244028 -3.7078319 6.815293 -10.554695 -17.10869 -2.3609774 12.979902 7.6819773 -0.8084358 -6.868127 3.2531192 4.3313694 -9.197533 1.923599 -0.23701274 -3.2850502 19.504547 -11.061311 -1.5466253 2.2006214 10.696386 9.782691 12.352608 2.2604656 -12.362207 -4.4036975 12.671971 -24.985748 19.007214 9.897889 -15.902546 9.308941 1.5764015 3.5583706 -17.153248 11.914461 27.785973 10.105231 4.2570367 -4.103016 12.40214 19.23541 -9.704346 -1.2754924 0.22730395 5.9044914 24.686607 -10.914515 -8.755905 11.637986 -15.411956 4.524725 15.277231 -0.21024384 -20.916098 5.977411 -3.599558 7.531602 19.48505 5.943451 14.050153 -12.849547 -17.82051 2.7876766 -7.4861164 -3.1529021 12.095797 -4.617999 31.082092 11.872591 -10.598372 -5.5529366 6.547596 10.621207 10.988409 -4.13925 0.21984935 -0.91452146 11.142221 10.843956 -5.7659707 3.7709372 -5.231086 0.9777797 -16.525076 -4.50082 4.825792 -6.121298 -3.0885398 -3.7282472 1.9084171 -0.07169147 6.6661353 1.6758754 4.2874613 4.9791303 -4.3891845 4.4042687 5.3031034 -2.772904 1.2966926 0.9113126 4.1158276 -7.749479 7.341957 13.904473 5.2777486 0.3473626 -6.18768 -1.1514289 3.7496948 8.088839 0.20826697 2.8550029 -6.1335363 -5.9356384 -0.18062738 8.060656 -0.7735378 4.949021 2.5919354 -7.682927 3.641325 -11.025685 -5.2275105 5.8281646 -7.9343877 -10.893122 -1.3695054 -1.387672 5.5575423 -1.6795143 5.152054 10.399669 5.9079924 -1.6197503 -5.784154 0.35185683 6.0959673 0.58562243 -10.212133 -8.279602 -3.6419768 -8.706297 -7.0504074 -1.2657028 7.8384 0.104052745 4.2593384 -6.1410327 -3.2564406 -2.9219027 3.1970289 9.636054 -0.23674667 5.952548 1.7003956 7.5428815 2.668279 -16.920298 -4.656442 -1.1283854 -9.261339 -8.394863 -3.5481322 3.287416 -6.181563 -2.469974 3.9655368 3.2155402 6.236281 4.044772 3.4513946 -4.2647986 1.5835062 9.196823 20.45589 7.878028 3.8247151 -0.09547318 7.7567177 3.771358 -11.158094 -10.349095 -6.2901025 7.980219 13.160296 -11.646887 -1.8748603 -5.38128 17.772137 3.3579326 1.2971332 -3.5613823 22.624723 -3.5563533 5.5234203 -15.345282 0.043062806 -6.712598 7.005008 10.146774	Methyl hesperidin is a flavanone glycoside that is hesperidin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a monohydroxyflavanone, a dimethoxyflavanone, a disaccharide derivative, a flavanone glycoside, a rutinoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It derives from a hesperidin.
132282543	6.8827224 9.154597 2.2973127 -5.856045 -2.106073 -7.652685 -6.9594913 2.7401814 -9.648121 8.940539 12.902203 -5.779601 4.673061 3.4060786 2.5431912 -6.710879 6.4216447 5.499736 -14.724711 4.519861 -2.3997571 -5.2505026 -3.248576 -8.72578 -7.411131 5.7508383 5.0466986 12.340864 -3.4163737 -7.811303 -0.76240593 -5.5006733 -3.7225618 5.746332 16.647121 6.003716 -0.057011165 7.7368107 0.96579915 3.9213433 0.8134948 -6.554131 0.051849224 0.06811659 -7.13194 4.009986 -1.1119193 1.6189188 -2.5981612 2.7428129 8.862551 4.909591 6.610319 5.6257887 2.0944653 -4.92776 -2.996094 0.39292166 1.2930754 -4.4047074 1.4118116 -7.174662 -2.8096926 10.331837 3.0165846 0.33513817 3.3946388 0.2626722 6.160428 -11.721749 6.06506 -1.6905084 -5.991897 0.5762242 -1.4203353 1.6097157 -5.814675 8.713343 2.144653 3.113405 -4.273768 0.57434976 1.6818533 10.723719 2.3046439 -0.7907668 -2.8193214 -1.4630308 9.186889 -6.889127 3.7217612 4.8003116 7.9340024 -2.2752252 -3.8401215 -0.18652464 -1.0461057 0.6758605 0.8382407 2.3925908 5.1727967 -0.38650545 -6.4230075 -0.8778325 -5.674204 7.522823 -0.6475449 0.3876825 4.6431084 6.134354 -4.870625 1.312552 -10.562152 -5.8263197 0.6464124 0.34780282 -7.4128823 7.073198 7.155363 9.5150795 14.137887 -1.0107816 3.8393328 1.4186752 9.609001 -20.169548 10.720878 11.572441 -4.932933 9.740777 9.20987 -6.2554855 -5.5783205 4.750901 9.611974 -4.408708 4.4882812 0.3858449 12.143008 5.5412407 -1.5478361 0.1777865 4.1535716 6.047923 9.934988 -13.644511 -4.3015647 10.410024 -8.079505 -2.9467814 -1.5803479 -1.5811386 -10.181025 2.5480132 -0.3469098 -1.0378038 0.3708273 8.822421 14.488346 -2.9456635 -12.891003 7.3860774 -0.7119181 -5.529052 9.851339 -0.18013586 4.5233507 12.699391 -4.3031406 4.6602383 -0.70554644 9.460747 -0.49015182 3.9316103 -2.1517432 2.7572882 11.905929 3.2431612 -4.3770204 -3.4017441 1.7398658 3.4026988 -7.397556 -1.2792228 5.6180873 2.0359428 -5.10024 -2.6095035 2.9784093 5.9335594 3.1353183 11.199304 1.2332867 -1.7453114 3.2693603 7.0318584 7.4988728 2.900839 6.7855086 3.529614 1.4544181 1.9739908 1.7204334 1.2554868 3.1683855 -5.8974967 1.3616567 -6.6060925 3.0532608 -3.077397 -2.4827993 2.6076412 7.2774916 -9.4478245 4.8186917 -3.8199627 1.6241969 -7.448322 5.1293907 -3.800935 -2.5282981 8.506045 -5.901374 4.0150313 -14.396621 3.4659548 -8.724057 -1.9103004 -4.064949 5.5629506 4.1761603 1.7580531 1.0477799 -3.8191922 2.6309931 -1.3911221 8.28691 -4.900637 -7.656141 -9.252125 -3.5513616 -2.6685424 0.29554918 -4.702224 0.22949842 6.3572683 -2.4938593 0.08046976 -4.5056677 9.426476 8.984454 2.3590639 -1.0241728 2.4013531 4.509303 -4.0718102 9.962514 -2.9974341 -10.827539 -6.7804775 3.8620296 -6.463966 -3.5532181 -4.376893 1.2889132 2.64177 8.985871 -3.148369 9.457476 -1.5790195 -6.172087 -2.3508658 2.0847456 1.8596767 -0.865142 12.626521 0.57385206 2.4729936 6.745672 -4.651184 -8.246091 6.73686 -4.3389425 2.0050917 7.0356135 6.1422353 0.09706404 -3.4002502 8.42354 8.104587 5.792746 2.205192 4.6813 -0.06866637 2.955864 -1.783165 1.6610672 2.1834147 3.2438765 2.936175	(16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoate in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialised proresolving mediators It is a conjugate base of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoic acid.
12134865	0.5040016 4.765483 -3.0747802 -3.7186768 -0.34356987 -5.4207926 -7.577897 3.4689908 -2.5394437 1.789029 5.9820523 -7.463872 -2.3993618 7.8661356 2.0489666 -2.249794 4.340309 1.0999563 -6.3834248 5.660655 -5.533149 0.957734 -3.9256306 -7.3166647 -0.24541259 -2.4424348 -0.4892746 8.078394 -5.9949145 -3.3136284 0.17498355 -0.93800735 0.32637993 6.408967 0.89747596 3.1919057 2.0649939 3.4969935 -1.2492431 -1.4548925 -3.401395 1.6093305 2.9874885 -0.8605166 -2.6073282 -0.60598266 6.1767435 -5.3464084 -0.82389486 2.6307955 5.037886 0.2888572 2.0523093 1.8879617 -3.146987 0.7429402 -4.0047283 -1.6977583 -4.8468285 -2.315564 2.879863 -2.2640357 -2.6981282 4.5368176 -3.1248875 1.8010836 -0.13299522 0.3813305 0.8224949 3.7497656 0.9492148 -1.0656952 -1.5579872 -0.8635765 -1.7102429 -2.3080337 -3.1221936 8.771183 8.214057 7.583518 -0.8864992 -4.6170816 -0.23607947 4.3010664 1.3414032 -4.3058105 -1.6479226 0.41389564 10.273248 -4.185304 -1.8443705 -3.6591394 -2.3554447 1.6119486 -2.3919415 4.8417554 0.69611114 -2.2604501 -4.588614 2.8006892 -3.1188927 -4.611288 -7.038353 -0.20619696 1.5760936 1.6312486 -1.1125417 -4.9577503 -1.3189596 4.4521947 -3.6702895 -1.3372906 -2.1363072 -1.7105118 7.371358 -2.5738895 0.537079 2.6740136 2.6250193 6.7634726 2.0961351 -1.5841699 -4.3635044 -0.68848366 6.356503 -5.5600057 8.40957 5.310037 1.0265449 3.3089855 4.343158 -0.38019603 -9.358096 6.5809646 6.2600718 2.5358655 2.6551685 -1.8197385 3.4459534 5.102385 -3.1903555 -0.9653753 0.0874967 1.599314 8.387609 -3.9004028 -5.360182 6.140304 -3.0934615 1.954806 4.9309287 -4.0633993 -4.4084897 -0.82008153 -1.5399182 -0.0021641646 3.2084239 1.4559644 4.0711155 -3.172254 -4.0687866 -2.1102002 -9.004977 -0.4202699 1.632385 -6.8378577 9.7263 4.063744 -5.6427555 -3.0661752 1.3677517 -0.36731815 6.2863946 -1.3361614 1.6082193 0.3925796 3.7822347 5.190987 -4.879265 0.5045313 5.0223207 2.4024994 -4.4085402 0.09108461 4.056001 0.22024179 -2.517721 3.9229748 -0.74171776 3.1205912 6.3100424 -0.63758165 3.656967 -0.43386972 -4.0320554 -1.9756802 1.5585611 -0.95699227 -0.020991463 0.7516281 1.6889776 -6.094504 1.1208668 3.645071 1.2297258 4.5514717 3.1533082 -2.4054334 3.1831727 6.781575 -1.4822038 2.117984 0.42112094 2.3059392 6.4111495 0.40522742 0.23873082 -2.9642403 -2.9865518 -0.30441892 3.2440488 -5.51012 -7.5900493 -3.6016388 -6.2408524 -2.85697 1.7647692 -0.9978407 0.48164934 -0.52622986 0.25732905 5.7700253 0.8227516 -1.9231826 0.85778975 2.5091817 0.14808221 1.1604639 -0.7969395 -1.1988937 0.12402144 -5.3205676 -4.52869 0.4767617 -4.0301967 -3.1880445 4.9397035 1.1033331 -5.4773135 0.6214108 5.376128 5.335438 6.4146233 -1.6749932 -6.238404 0.50126326 3.352659 -4.3078833 1.6167898 -6.911653 -0.76549894 -2.492141 -4.3893647 2.7436924 -4.565716 -2.728416 -2.1680472 0.9013494 2.0756235 4.7054696 1.848994 -2.5021172 0.6927544 8.157102 10.23084 -4.9418397 -1.2476643 -0.0036709905 -2.492025 -2.9274192 -8.9180765 -2.9615855 -4.8279605 5.3049026 5.375574 -4.1401267 3.9928455 -1.2447462 3.8192904 -0.526202 4.402136 -2.9356325 9.138429 -3.6673527 1.087569 -5.9608 -0.14505924 -0.2719307 1.0923543 4.65312	2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is a 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring. It is a sulfonamide and a member of piperazines. It derives from a benzoic acid.
54679076	-1.2154777 4.678244 -0.5026014 -2.1726887 -3.0422883 -5.0126953 -2.0839047 1.3873813 1.7651478 0.87907267 2.19304 -3.7667615 -1.2785094 3.6356583 0.084714584 -1.0546355 1.7314479 0.081216335 -7.475136 1.9743102 -1.9014577 -4.3318176 -2.7657325 -1.9119941 -1.2805856 -0.12693962 1.1785855 3.3726606 -0.82217085 -1.7787346 1.5342181 -3.3327525 0.4079968 2.0610669 3.1786518 2.283852 -0.59335244 1.5892845 -1.4112488 0.17267415 -1.6193962 -0.36143464 -0.15113944 -3.04283 -0.5510225 -1.7321792 0.845958 0.84059095 -0.6811913 4.0020633 3.2820132 0.36573595 2.0722632 2.0172653 0.3554381 0.6759778 -0.9357584 -0.11592971 -0.1566987 -0.66450197 -0.17752782 -2.904774 -0.6777249 1.8030592 -0.64373744 0.23095699 4.5077825 2.699407 -0.82135403 1.93797 0.6335234 -0.002453953 -0.82134265 -0.3826896 -0.73341304 -1.8108624 -2.5032291 5.174429 2.837483 3.8617704 -1.635611 -2.125545 0.7653663 0.77165556 1.8732862 -2.148794 2.0720205 0.98371553 5.7577896 -2.069355 -0.36227107 -1.4741926 -1.0752064 -0.9452819 -0.8019646 2.0063074 1.6929317 1.4750435 -1.4732896 0.27184194 2.109026 -2.7417822 -5.1654925 -1.7312516 2.1299877 -0.08016354 -0.6230933 2.3050148 0.32670444 -1.4765025 -1.6633463 -1.0395792 -0.29174584 -1.2016222 4.8838286 -0.997483 -2.68396 -1.0587021 2.9094965 3.3352146 1.9696543 0.7080602 -4.8714056 -1.072599 1.7527139 -3.3834891 3.5790231 3.5728922 -1.8223528 1.826631 2.1389942 0.88157684 -3.8634517 1.2583214 7.412958 1.4666908 1.0061312 -0.0897416 4.7720594 3.0971682 -1.9540809 -1.1807542 -1.0222814 2.8483152 5.437041 -4.0156503 -1.2277961 3.1673772 -2.4918683 -0.64469814 2.6403413 -0.24911836 -7.952655 1.5998888 -0.31069377 0.3992337 5.6772604 2.3322659 0.77458286 -2.1689732 -2.133852 0.779099 -1.1259575 -2.032392 2.8759181 -1.185183 7.5263934 0.6843574 -1.7834865 -1.1371161 -0.27081963 2.730816 3.5467563 -2.577084 -2.4682665 0.2884093 4.259572 4.0150156 -0.5515305 0.62122715 -1.5531853 -1.6436433 -5.1950693 -1.2930132 0.19745892 -1.4036818 0.3077487 2.1498632 3.104633 0.98388785 0.82871836 3.0505354 0.32997558 1.7053288 -1.8971763 0.8555659 2.9766593 -0.64211583 0.051846683 0.63103163 -0.45234576 -2.925714 1.2294643 4.175107 1.398591 -0.025874749 -0.17387873 -2.5864954 1.7265209 1.0128474 1.7408661 0.7485932 -0.122059554 -1.4341948 -0.58412087 0.9036661 -0.018685013 0.9675958 1.650574 -0.7677414 0.10848011 -2.6905472 -0.628647 3.215995 -3.8396735 -2.2829094 0.60968816 -0.6550284 -0.20811564 -0.44243947 2.0027995 1.7049215 2.363331 -0.03574923 0.9095391 -1.988976 1.0926247 0.59757644 -1.5074248 -2.5300345 -1.0895754 -3.7410169 -2.7904906 -0.40053672 4.2725835 -0.9044068 -0.23712406 0.0035252273 -0.8904414 -0.40374577 3.6338534 2.9944935 -0.7141132 2.2812095 0.2612244 -0.9239722 2.1421854 -3.7134721 -0.009679906 -0.048151337 0.10991519 -3.4255764 0.6387292 0.48189986 -1.1498302 -0.09761742 1.9838755 0.68791634 1.8696494 0.12275411 2.1469495 -0.5637377 -1.3454267 2.9539347 4.6111627 3.5580516 1.8405693 0.027015725 0.7695063 -0.23612085 -4.161698 -0.6803274 -1.2989576 2.8138874 5.1599293 -3.086957 -2.8313339 0.74501455 5.081058 1.4008241 1.2959046 -0.88334966 5.832796 -2.3936825 1.1342986 -5.5639253 1.1860299 -1.9085007 1.7774218 3.2922754	L-ascorbate is the L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants. It has a role as a human metabolite, a Daphnia magna metabolite, a cofactor and a water-soluble vitamin. It is a conjugate base of a L-ascorbic acid.
52921808	4.220193 8.645905 1.4123366 -7.8647537 -1.2069647 -6.2089252 -6.9222593 2.5075989 -12.95867 8.697468 14.900281 -9.146866 5.272498 0.6424636 1.5352633 -4.8017406 4.8037395 8.6889925 -14.035961 2.1326444 -1.516181 -1.5428957 1.5966523 -13.377041 -5.876004 8.506556 1.858048 13.949651 -6.608755 -7.21214 0.4292826 -7.30257 -4.0201406 6.0677896 15.747495 9.7856455 -2.2819512 14.561652 -0.72693217 8.569329 1.476977 -13.072171 -2.506386 -1.9184908 -11.931357 2.9345963 -1.2962012 2.921163 -3.521111 6.56591 10.85924 7.701095 9.5781765 8.505957 3.941512 -8.468864 -1.7931782 0.61439127 1.244313 -5.5009527 -0.13208044 -13.608564 -1.1774533 16.790827 5.527758 1.1403301 1.5151194 -0.35360795 5.906688 -11.931157 4.659221 -3.6026974 -4.6027794 3.567193 -1.1284292 3.5983691 -2.6521935 10.540772 5.051651 2.5310287 -5.766229 0.46406603 3.2932832 14.06367 3.2746356 -0.64779514 -1.295816 0.010472112 14.356437 -11.358945 3.3637376 5.943589 11.151369 -3.737666 -2.1567662 -1.8960963 -0.94443125 0.9366035 3.4026504 7.282393 5.9566383 2.6437554 -7.2544336 -0.95360017 -11.4565325 8.517501 -0.10496399 2.0622997 6.5081644 10.510551 -6.0433273 4.2180953 -14.111932 -6.3178487 -1.1450957 2.1373253 -8.536489 9.790704 8.476451 12.658421 18.115334 1.8514078 1.6724606 0.89295894 11.466909 -24.01277 11.355084 17.173925 -5.072277 12.871979 13.749032 -11.317182 -5.3892145 3.2732 10.326413 -5.573787 6.210983 1.0613846 15.906129 3.949266 -5.3282385 0.70398974 4.0116673 6.1651483 12.326633 -20.380337 -6.381748 13.964325 -10.773467 -0.98779154 0.085875124 -2.9951944 -12.540136 3.4263139 -4.8820767 3.2289224 1.5441997 12.283085 19.378532 -3.3414035 -13.899745 7.0600924 -3.218363 -7.217295 12.688657 2.306586 3.563579 14.345545 -4.4283047 8.15937 1.2390796 9.4068775 -0.86390936 4.4099355 -0.63746536 2.4818492 16.441593 3.885445 -11.497723 -8.771504 0.7523698 3.450187 -5.778089 0.18382505 10.624944 3.9528704 -5.269676 -1.9116511 6.435925 10.535018 2.7864265 14.516874 -0.116616935 -2.0704043 2.6206543 6.95807 6.995656 6.8559995 8.735539 3.567636 -2.6400218 2.0443041 3.2046566 0.6161564 4.28537 -9.026117 1.4023192 -5.6832833 2.9599285 -3.191621 -5.628576 3.3028076 10.394501 -13.576468 5.3028426 -5.065428 -1.0729643 -8.665475 9.009951 -6.130374 -5.6470284 12.585102 -8.602017 5.253325 -22.948906 6.5775604 -10.441002 -2.0832903 -7.623115 8.477197 5.440126 2.0212836 -3.0626664 -7.1913815 2.895792 1.0026616 14.327049 -2.59407 -10.1310625 -5.8124156 -3.5338929 -3.0899384 2.8114178 -2.7846222 -0.05806019 6.207593 -1.1287792 -0.4887323 -5.9707565 15.838614 11.552945 1.1632227 -2.4461472 2.7320187 5.371178 -7.0679708 12.328613 -5.019718 -12.637353 -8.24117 5.3023143 -6.9267216 -4.8698688 -5.779824 3.5605578 1.68583 7.8390093 -7.614357 11.42029 -3.5466497 -8.18799 -3.4062376 0.3583783 3.6635933 -3.4585726 17.402386 -2.7193904 0.9162177 10.820353 -7.2485337 -9.608146 6.7003603 -4.16764 1.2472862 9.898522 10.195234 2.132338 -5.1528225 9.249341 10.183205 7.1914744 2.0203729 6.6811233 -0.66271275 5.7935824 -3.0042365 5.204996 0.59906113 2.466216 3.4972086	(13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid is a very long-chain omega-3 fatty acid that is octacosanoic acid having five double bonds located at positions 13, 16, 19, 22 and 25 (the 13Z,16Z,19Z,22Z,25Z-isomer). It is an omega-3 fatty acid and an octacosapentaenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoate.
45479488	16.579529 23.105955 8.163238 -2.7011046 2.2684479 -26.839256 3.375818 17.815613 12.183395 9.582087 17.786085 -5.8297586 -10.433537 9.642743 1.7327201 -11.440391 0.59484154 -0.82145554 -21.177391 13.925221 -23.813354 -19.086243 -20.453697 -4.335495 -20.12804 4.048827 -0.56545323 9.825304 -7.7071786 -7.1883435 -6.8842797 -3.1149664 0.012262762 8.115748 21.46578 4.0526423 5.8169084 14.085236 -5.824318 -0.37761736 -18.401999 3.3953283 -6.7850165 -11.927599 -11.223963 8.904379 10.069097 -4.1218414 -8.222271 -3.3545933 29.356047 -8.692578 17.158213 6.5132136 22.877419 -7.284444 -1.9453739 -3.4241538 -21.680597 -8.931234 12.519227 -9.359526 3.1727722 11.331944 4.4821687 5.8538055 7.6502104 0.40217948 9.951391 -7.8485417 1.5790776 8.320821 -20.996864 4.9193625 -1.0192266 -0.040301725 -25.699282 5.6472206 3.645323 2.2254996 -4.4842305 -16.17654 -5.9181986 -8.30951 -3.308497 -0.81245875 20.334402 12.355875 13.097733 0.30272698 -3.5259805 0.55298495 2.5762005 -4.625293 -15.963423 3.7869573 26.48425 -5.0801325 12.398406 -0.5006528 18.155062 9.579093 -13.225744 -5.5687084 -8.946817 -7.7291803 0.36887303 -8.911733 13.975089 14.39205 -20.644695 -5.235435 -1.7868068 5.2733035 22.866932 6.3968897 -3.6438549 -10.978271 15.6219845 3.0329223 22.792337 -1.9030411 -34.44623 2.583093 7.711598 -22.00179 21.7176 17.416203 -0.12927832 15.462944 7.23746 3.6146173 -14.9532995 14.555824 21.070349 5.808773 24.727797 -4.794572 18.397234 11.002294 2.946001 -1.9472713 -5.101771 10.082004 23.745792 -14.8711 4.618031 27.681513 -11.625765 2.6526632 15.863899 9.075238 -21.444273 -12.89337 3.5995083 9.694944 19.414183 19.543848 16.655525 -2.1512218 -9.760083 11.0328045 -20.515806 -2.5943997 7.075648 -14.564437 20.92598 3.4353273 -26.906252 -0.44461387 17.094915 20.756872 9.065065 -7.979865 -4.0020704 -7.7166796 20.466814 10.388297 21.539457 -3.0020883 -9.564222 8.335545 -9.656869 -7.376991 -2.6613247 -5.2038593 6.13582 -3.9021373 6.2144537 -1.3709898 4.166155 20.231312 7.3342133 2.859489 -13.690307 0.166866 8.666788 -3.5252974 -16.08826 -1.0974791 -18.421486 -9.469155 14.618507 20.729729 13.010971 10.945301 -0.20974477 7.6199956 16.291662 22.139736 -2.0730405 -6.133399 -9.09163 1.5793502 -10.840084 -1.4602642 1.6556777 5.4924684 20.162844 2.810227 -10.948112 -9.948666 -4.4648337 8.875152 -4.8395233 -19.449162 -1.0362777 -2.6795704 -1.4365416 -2.7853134 -4.273746 14.466071 0.8896863 0.2269325 1.3492632 -4.954016 19.46915 -14.059809 -3.4479473 -4.386791 7.7084837 2.8564475 1.500048 -11.096386 20.419271 -1.0718178 -3.0137339 2.4392037 7.631808 -4.701291 3.9205809 -1.5123686 3.281835 0.6045191 3.4387722 9.655975 -3.856839 -16.755095 -1.7141751 2.739936 0.20823967 -0.0978589 6.701875 -6.526337 12.462929 -6.967467 -3.825584 0.056453437 5.915923 -6.171574 0.848495 12.428738 15.935784 -15.338733 21.508663 10.365933 3.3968637 -25.419868 1.9874387 10.343667 16.91583 -15.897225 -16.722708 -2.5765362 9.764202 -14.695083 4.169797 -12.741196 -1.3294814 -4.072778 11.718203 0.4538825 8.540463 -7.814707 6.1152635 -8.215333 -15.129138 9.498812 9.475335 9.685502	1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-) is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).
50997747	-2.9374352 9.104314 -3.1248486 -5.7679024 3.466504 -9.201336 -12.270505 5.5864553 -3.8507228 2.7034068 7.759541 -9.964785 1.4060208 12.999983 6.2686863 -2.881874 0.71578985 1.9379556 -12.772987 6.2967668 -9.236468 0.19540004 -1.8301932 -8.732924 -1.9347678 -1.8765156 -3.1258464 10.350125 -3.5349455 -6.6098757 0.79757404 0.99492425 3.7363286 3.4890542 1.2049134 5.0015683 4.652926 2.7925158 1.0122385 -1.8919425 -2.4023871 4.477406 1.4442871 -5.3893266 -3.342149 -5.2756143 12.157712 -5.7890387 1.1780379 2.534413 9.766221 -0.8812561 4.8037176 4.813919 -3.38907 -2.3885906 -3.6065683 -7.584294 -7.9634433 -2.5202014 -2.821657 -2.3061352 -0.27559102 3.4939077 -2.4577966 2.2055478 -2.2962644 -0.42814782 -1.850112 5.6641574 -1.4778003 4.0785303 -3.3205853 -0.66368014 -4.288816 1.1919763 -8.485757 10.011857 9.398179 11.071099 4.189448 -2.706817 4.329821 1.5562936 -4.3426194 -0.8322598 3.7883792 -3.1604705 12.242458 -5.7379146 -5.7691016 -11.668794 -0.6149754 -0.6070228 1.6286545 1.8822695 -0.067754805 0.97259676 -7.6702766 0.932135 -5.3119836 -4.741631 -5.157432 -2.7350988 5.8053246 0.31123286 0.9018252 -6.2475452 0.20834653 4.7985244 -3.5552285 -6.537468 -6.5425224 -4.097246 9.518984 -5.3313656 5.7183485 3.9858668 4.6609 7.615988 4.5252905 -2.7522013 -9.927214 -0.21022631 12.502107 -7.9753485 10.726933 8.240697 1.7507746 0.010535568 7.777251 1.6528895 -11.371394 2.8697855 10.12048 5.686581 -4.0455785 -8.714072 3.3540692 8.702914 -2.0811918 0.1649552 -0.58365494 6.0721464 13.050121 -11.231607 -2.2150877 2.4170847 -10.728078 2.1030593 13.856583 -6.517718 -17.967272 3.4931858 -2.751318 -2.1560798 2.66612 2.1996613 2.8885353 -12.115699 1.0336437 -1.1956836 -7.9505086 -3.9902217 6.7594094 -6.7204885 14.271023 4.0187674 -2.5086474 -2.9678328 -0.64122605 -4.4082603 10.6977005 -2.4620638 5.232162 -6.6621943 3.6503432 -3.2039056 -4.796062 0.697978 9.707982 -1.0445939 -3.8575895 -3.7683764 8.261546 -0.75808716 -10.527174 6.2579255 -4.4496245 -0.11906937 14.016075 -3.9653888 -2.0350323 -4.556323 -6.9856815 -6.216871 0.9550407 -2.5105386 -0.64862037 -1.4965293 5.6522737 -11.458973 1.5821593 3.0828564 0.13454187 6.343429 0.7172471 -3.4916658 11.885665 4.5933867 -0.9033198 10.6770735 4.036523 8.974153 5.794744 5.6816 -1.6210532 7.8493595 -1.5175413 -4.5479093 3.3262537 -18.16308 -10.27285 -6.0567417 -10.479261 1.4774278 10.96495 -5.7610345 3.515035 -5.96645 0.39202887 14.218947 3.3753917 -5.3459744 -1.835884 0.89300776 -2.6397204 1.6720642 3.136407 0.24436063 -0.013647467 -8.85266 -6.3024073 -0.18828177 1.2921368 -3.3212214 6.8156605 -0.06973181 -7.0788836 1.2088462 2.40632 6.713718 9.788439 -3.7940016 -6.2336 1.0801123 3.855339 -7.0439334 0.20959975 -8.568765 -2.2131374 -2.0875335 -9.165886 7.4243746 -8.450691 -1.3124456 -5.470764 0.5749417 -0.694801 6.233796 4.420693 -2.174585 1.8156925 11.273381 17.67676 -7.051592 7.0526476 5.1391954 -0.47225466 -0.98403215 -7.119513 -10.6459255 -6.101135 11.540583 5.0330443 -4.6813674 4.7781715 -3.3073468 3.9259882 -2.2329051 3.0311918 3.9117694 8.749729 -7.153943 2.234101 -6.0737467 0.2089256 3.1965 -0.8102355 5.1831794	DMH1 is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine bearing quinolin-4-yl and 4-isopropyloxyphenyl substituents at positions 3 and 6 respectively. It has a role as a protein kinase inhibitor, a bone morphogenetic protein receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrazolopyrimidine and an aromatic ether.
99558	-0.4888566 2.3768442 -0.29621738 -1.1887021 1.8422744 -4.100079 -0.4770677 2.2587261 -1.5425528 1.643599 0.9862861 -3.7194061 0.062357176 -1.0586736 -1.4662008 -0.9216198 -0.98003066 -1.0257809 -4.9397597 2.5414977 -2.8161538 -2.6578357 -3.3117478 -4.3876467 -0.27698496 2.8886786 0.22425418 2.1678827 -1.8959819 -3.3873096 -0.7087785 -1.2423601 1.2881861 3.6064396 1.8694944 1.7272882 -3.2524345 3.4730446 1.1173335 3.3348308 -0.67796636 -1.1168002 0.14367314 1.1848274 -4.4805565 0.13083348 -0.29027832 1.473692 -1.6696634 2.3528426 1.4106224 0.4698769 0.6995405 2.0437565 1.8292117 -1.0098989 1.8056387 -0.117599845 0.22578195 -2.7474215 -2.1603606 -2.9749548 3.4071474 4.689855 -2.8542533 1.8801768 1.1314328 1.8884605 -1.91574 1.8540034 1.1769158 2.2358427 -2.8084888 -0.48980495 -2.062471 -0.37355214 -1.5878137 0.9270403 -0.4859388 2.1410592 -3.6586208 -0.58003175 -0.54483396 2.7996013 1.7029717 -1.7978425 -0.6174171 2.1651044 2.13311 -0.14061598 -1.2219585 1.5349009 -0.40903863 2.396384 -1.6128057 -0.7048741 0.043618694 -1.5629001 -0.5911553 1.7227739 1.4169003 2.7490795 -0.56408703 -0.41775146 -0.85071445 -1.3387253 0.8066162 1.0882444 -0.34115818 1.5977879 -1.043478 -1.5108443 -3.361575 -0.11990958 -0.9878808 -1.576297 1.0071714 0.6019654 1.8097801 2.9751027 0.09784208 1.1894406 -3.4646757 -0.26866734 0.3665076 -2.0118184 4.3937416 2.3692865 -0.88390744 0.5323775 4.061581 0.32957155 -0.87890315 3.4850807 2.7625394 -0.40326762 -1.546457 1.1554744 5.5586033 1.3923612 -0.058548268 0.8934521 1.1829281 3.3215165 5.530281 -3.6131117 -2.7387342 5.0309896 -3.6471226 1.3952465 1.8791575 0.42783618 -1.8095872 0.9945067 -1.18842 1.6223632 3.1804147 2.901522 2.810936 -2.0341709 -3.659779 0.29185858 -1.4062606 -2.8784668 0.6942072 -3.0105336 5.109778 2.8675764 -1.3166115 0.45558706 -0.9696042 0.740751 1.3821156 -0.6351922 0.23835379 -1.3664589 6.5923653 1.8415555 -3.6627681 -4.232872 1.9893111 -1.5115039 -2.5640445 -1.1728753 3.5786471 3.4786665 -1.2959424 -2.0913963 2.4536195 1.292179 3.8283138 2.8517983 0.6767113 -2.6651137 -2.6618652 1.5084729 -0.47544473 1.7679708 1.9362869 -1.8674575 -3.6894581 -2.4534593 1.0809685 1.7273042 -0.1848101 -0.50534505 1.2028192 -0.22556788 1.5446796 0.17707422 -0.48720676 1.081623 0.56828976 -0.65018964 1.9652796 1.3624705 -3.1095765 -0.618141 2.2073102 0.41731495 -0.80422986 1.8937237 -1.5086066 2.8377523 -6.528593 -0.34018293 -2.7680335 -0.16004497 -2.6275353 1.8511244 0.56694824 2.9638438 -2.9230313 -1.6153991 0.23375276 1.7993417 3.0495996 -0.18933761 -0.05267471 -0.78790396 1.0658487 0.41425872 0.6200633 0.122070074 0.60770565 -2.2175045 0.78469145 -2.0069435 -2.1545253 0.5630412 3.6913104 0.77606833 -1.1223743 0.97915673 -0.6864942 0.0016417378 3.4179199 -5.1666784 0.06068273 -0.1979422 1.0716604 -3.191038 -1.2885116 -1.1458324 2.8715665 -0.08960347 4.819375 0.7972846 3.9621494 -1.1574425 -2.2017853 0.7372781 3.2387202 2.3307168 3.8964558 1.1238185 -0.6498563 -1.5790683 -0.64005864 -1.6424828 -1.6203824 -2.3686674 -0.13365468 0.17755708 3.7589264 -1.045219 0.9862521 1.1216727 2.3493688 -0.23237902 5.665968 -0.6445348 2.371862 -1.4945493 0.70891625 -3.539171 0.7116543 0.6733559 1.7721498 1.3500404	L-thialysine is a cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has a role as a protein synthesis inhibitor, a metabolite and an EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a L-cysteine thioether.
135546947	-1.6067636 19.763725 -1.7275896 -7.3078227 -0.008349732 -21.325907 -6.6944613 10.218801 3.3040512 4.6225133 10.229262 -18.698597 -1.8659059 17.198782 2.814276 -6.0177426 1.8486142 -3.3866293 -32.906338 13.067129 -16.232666 -15.183644 -10.867929 -14.148194 -12.318808 3.9352527 1.5839094 14.17033 -4.233667 -14.6211195 1.6925164 -3.2728279 4.003444 15.943108 15.989959 10.848406 -0.56219125 12.644805 -0.26716414 0.84394145 -7.9401026 3.3577294 -5.555939 -8.829425 -13.530521 -1.0805218 7.418689 2.8748763 -0.8716985 15.35314 15.495567 -0.15045884 7.2691455 10.266535 11.631904 -3.9897928 2.334636 -0.7942047 -9.6696825 -6.185607 -0.735795 -9.194226 8.494557 12.18837 -8.670657 1.8778967 5.989499 5.3358517 -0.24808472 0.76014096 3.2367213 8.6199465 -16.898428 2.1158018 -6.1129675 -0.12316391 -15.231188 13.395491 7.419905 12.179217 -8.182321 -12.25502 1.5935842 6.447973 0.8859617 -5.797954 8.755867 8.076041 15.770722 -7.4309616 -6.6276784 -8.4373865 2.334194 2.3599937 -0.33626595 5.487793 6.5506186 -1.0987153 -5.3120646 1.3589108 6.7601 -1.8945103 -16.672853 -6.9460464 5.4645066 -2.921038 -0.20270166 2.4008517 0.9300455 9.704167 -10.828489 -6.881816 -10.405946 -6.210278 15.604711 -7.3151407 1.8961294 6.301024 10.511582 13.921483 11.87822 1.7972014 -22.469355 -3.6527972 11.865119 -16.376204 24.598455 16.791914 -7.987478 9.589702 12.740937 4.5819116 -20.410244 11.931339 25.809933 1.262266 1.2030019 -2.7487454 24.499065 12.041446 -6.061368 -5.5282173 -0.46666896 13.860868 25.338037 -17.540524 -7.064927 17.258068 -17.767265 3.2539153 13.886976 -0.70496917 -29.463251 4.2424994 -2.2061257 3.1949315 20.236298 13.12597 15.927563 -12.745727 -13.069149 -0.37769872 -15.830416 -9.275287 9.48402 -10.53858 30.873709 9.08811 -7.237838 1.0408286 3.0649 6.482631 13.488922 -6.902862 -0.7048075 -4.170692 22.05676 10.69415 -5.7262597 -7.3170943 1.2889708 -3.786826 -10.452805 1.1878399 13.857929 -0.25944233 -3.8188856 0.85203785 6.1458597 0.68906003 18.206526 9.126676 0.033862486 -5.9082336 -3.6161213 3.5609186 1.6925266 -0.2637949 -0.5594616 -4.532706 -2.568985 -7.2849016 8.345275 12.818604 6.002796 3.2637873 -0.11700991 -3.976435 12.419125 8.114554 4.427757 7.3833957 0.8412024 6.9780097 3.6354477 10.579538 -5.2546062 7.809722 7.7766347 -6.240953 -2.5007224 -15.796169 -10.198976 6.7763877 -19.11404 -5.619262 -0.2647829 -3.0281627 -0.5633549 0.8536686 -0.62049365 13.185305 -3.1976378 -5.779044 1.051306 -1.2155446 11.340305 -0.4068819 -3.9550028 -3.628672 1.7605138 -7.7075453 -2.7575755 -4.0058346 10.580615 -3.053737 1.5500811 -5.140735 -4.5124497 2.7511575 10.208593 7.511265 3.9059036 8.369614 -2.994651 4.133973 6.527814 -15.399346 -2.9552085 -3.00333 -1.4433646 -9.322907 -6.3152757 5.017368 -2.7752397 1.2915868 4.8226423 1.683719 7.70833 -2.2856112 2.4844515 3.6488984 1.7655475 2.4722536 24.599888 5.8351655 3.842603 -5.395856 3.120782 1.3201615 -4.854094 -8.198797 -1.6439801 7.859113 15.104667 -7.7090898 -1.371129 -1.9428209 11.861513 -3.0496159 8.67717 -5.44242 19.797604 -13.167156 0.034791827 -16.106003 -4.4951973 2.5719159 4.355993 7.3305254	Methanopterin is a member of the class of methanopterins obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins
44575670	7.370081 3.0247538 -1.7814677 -3.8155193 -7.2096076 -15.861414 -4.8722086 3.657709 3.31912 14.077687 16.217861 -11.286297 -3.4389677 15.415328 6.841208 -7.214194 7.3058248 -3.9183786 -22.356009 12.384847 -18.604239 -14.355067 -9.441823 -7.1481285 -14.989013 -0.3449981 2.830826 21.989424 -9.040456 -6.444928 -2.036725 -0.053471208 -4.2221317 15.504349 15.924916 4.2588053 -2.9061675 8.764074 -9.579969 -1.330938 -6.720136 1.6987853 10.676597 2.530512 -6.6954503 -2.0687823 11.312199 -5.8711724 -6.672428 12.444862 11.552864 -3.7123692 13.675913 4.1427402 4.248678 10.105253 -4.041685 7.015264 -7.441445 -3.807781 11.408436 -10.604349 -2.4868832 14.505821 -9.55078 -1.7792923 7.7268925 6.155035 6.773475 -5.9218163 -4.484057 0.47933492 -10.435754 1.4947771 0.27236828 -8.165046 -13.834307 15.044827 11.453451 11.149868 -3.9365766 -5.1206903 -2.3291566 9.989464 1.5288817 -11.197205 1.9199728 1.4084656 18.856266 -2.6046119 4.308455 -2.2944992 -8.0963745 4.570878 -3.2764685 8.730433 12.984839 -1.1988825 -2.3720605 0.24861687 -2.5320778 -5.0932055 -12.851445 2.5355418 4.6639333 4.9253125 -12.793604 -11.891608 -2.536783 12.995736 -24.759706 1.4920589 4.8108783 -3.5114326 8.623796 -2.0790873 0.09028247 1.0520095 5.4753304 17.15895 13.47793 1.0516651 -10.569378 -10.461386 9.595544 -18.220634 18.74413 6.1371408 -5.422885 12.263849 9.029185 -3.3288653 -11.34642 6.998981 8.205369 0.9531617 15.436596 1.4521474 12.298557 9.940214 -14.724436 0.2789281 0.9186634 3.525257 15.340837 -7.876974 -10.396962 12.911365 -5.4013433 -0.36712584 0.66924816 -6.744462 -6.4566197 -2.8724933 6.6193886 0.5338138 8.815576 5.2086215 9.777722 -1.0023246 -11.155279 2.895803 -13.463491 0.1318665 -10.519912 -5.263471 16.296003 4.8369217 -15.129989 -3.7139816 9.737696 10.881736 3.2896402 2.210707 -2.926828 -2.5699158 12.704933 20.508993 -3.5016503 -2.5311737 -0.8476072 15.534178 -9.337789 2.3209496 5.5379553 3.6599007 -0.7426257 1.0068223 9.033733 5.713662 9.206454 15.130773 7.3892055 -2.9867015 2.709467 0.0821324 10.765191 0.6658618 1.1840876 4.6080112 -0.412447 -7.4376664 15.159688 15.876284 6.8064227 9.041758 2.8369489 0.9396319 6.774892 13.67042 -3.8693078 -2.5574586 -12.109832 -4.3558993 2.1271865 4.2791395 1.1638572 -5.180522 -3.2375495 -0.3732139 0.29998913 -9.778487 -9.2482815 5.3144183 -3.6393554 -14.238601 -4.758272 6.701203 3.7907214 8.666979 3.4028373 9.145866 4.5215025 3.1051154 4.7322326 2.0421164 11.167707 0.20770083 -4.9633875 -11.051586 -2.1723602 -3.3431451 -2.1730611 1.5292532 -3.0641882 3.5006387 6.2284155 -0.05556496 -7.1327066 -6.3617477 3.5061808 7.261579 2.60126 3.8306055 -5.7268524 7.588998 4.456097 -10.581852 2.7671125 4.71328 -3.810389 1.1213416 -1.6564938 1.0637575 -2.928147 -7.666085 1.549171 2.6352806 8.8871565 3.5928676 1.3203021 -6.6203375 -0.9278537 14.295743 20.17544 -2.4916892 3.6858158 -3.9950743 4.820884 -9.088652 -12.587756 -7.861054 -7.0794425 6.6635203 14.587785 -14.54816 -7.4234543 -6.3337517 16.836882 7.039597 15.3018875 -5.2736454 24.061926 -5.4101005 -4.7688513 -18.633526 -3.3108776 0.8176849 10.824855 5.153321	Halistanol sulfate F is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid F. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-2 agent and an anti-HIV-1 agent. It contains a halistanol sulfate F(3-).
52924920	7.006776 14.674046 4.223312 -11.816531 3.6829863 -12.18108 -8.094644 10.219332 -10.708625 9.620115 16.382977 -13.666981 4.6450863 -3.3964653 -2.0937667 -7.1848917 3.2066753 12.424247 -21.930351 1.9391572 -8.279625 -5.63076 -0.4539466 -22.168045 -8.283101 12.015268 0.28103352 19.697456 -12.026843 -11.951976 1.4389733 -9.389382 -4.4780626 10.844013 19.334885 11.392985 -6.547485 25.454046 -2.8398032 11.042696 -2.99165 -15.712295 -4.0470896 -7.4846625 -20.940262 1.4811711 -2.5833852 6.5678687 -2.8519895 11.119884 16.372375 7.883286 12.451582 11.265358 9.538967 -14.6042385 1.5660801 -2.4876919 -1.7735493 -9.216404 -2.9611185 -19.894703 3.6450965 25.91 8.434308 2.460759 1.6525648 -3.15864 10.895849 -6.2229304 2.3170648 -1.1073127 -12.369777 10.525997 -4.216938 3.8422945 -6.890014 15.399321 5.54701 5.7549777 -12.227536 -2.2399206 1.3208871 15.559226 3.5188549 -0.7178534 6.321217 6.6367407 25.353777 -14.83829 3.8588972 10.085449 13.123336 -3.1782565 -3.1833153 -2.4402304 5.8276806 -2.3749104 11.764353 12.637834 11.943142 9.046185 -10.606716 -2.201273 -18.141375 8.512567 4.190107 -0.39255303 7.903381 19.654669 -10.32096 6.2851653 -19.257658 -4.2285886 3.037376 1.7164471 -8.414336 8.513521 13.053474 17.01812 25.109308 4.9972067 -10.483425 -0.35131037 11.913415 -33.680546 19.305218 24.651407 -0.39028415 18.72094 22.810951 -13.599274 -9.599848 11.11767 18.207855 -5.500084 8.848152 5.5720305 27.133623 5.5517807 -10.688071 0.90860254 0.80735964 9.564183 22.712404 -31.227062 -9.008864 25.366829 -19.393963 2.6364045 6.5337987 0.91843164 -16.554817 4.398689 -9.861136 8.496526 11.667219 22.719692 31.31852 -5.075168 -22.57596 5.632058 -12.598937 -13.252728 16.797941 0.07800913 13.686914 19.184004 -11.472772 13.67624 9.211305 17.508617 -1.1533148 2.6085672 -4.188032 -1.4528556 29.072344 9.455473 -20.06143 -20.799463 1.7210066 3.4483628 -9.47998 0.9734254 15.772551 8.733312 -3.0627596 -0.2557233 10.050219 14.775406 5.517242 26.31899 -1.5308058 -2.7224035 0.0019181371 5.424428 6.4217887 12.098134 8.286106 3.954004 -13.190649 -1.7413834 8.229196 7.0658317 6.4919777 -11.140486 1.1522329 -1.7272228 1.9120998 2.7848234 -9.32108 -0.48005307 10.596675 -18.176998 1.28161 -1.6269782 -8.335176 -5.894346 19.068066 -6.104063 -8.232727 13.360836 -11.92344 10.2846775 -35.829803 4.458031 -13.602598 -0.23464468 -11.197057 11.83509 5.0354214 6.40324 -9.547766 -11.039124 2.989388 2.6698709 25.526855 -2.2083416 -11.8967905 -3.1074917 -1.6287452 -3.1128871 6.525117 -5.5762815 6.3645463 5.747562 1.8058969 -3.402459 -6.1746464 18.26293 13.958764 -0.6147896 -1.6530766 1.7808604 5.2836576 -6.141261 13.45858 -16.29261 -13.718523 -8.398656 6.243539 -11.197815 -2.5278907 -9.74227 13.568968 -0.76715845 5.0894384 -10.229122 15.11235 -7.448946 -10.585053 -4.3616266 4.6464214 1.6699495 3.8900762 26.240316 -7.143652 -10.269044 14.527348 -6.721418 -8.453732 -0.33111283 -8.904663 -2.9237425 17.49127 8.374952 4.9455104 -7.4873195 12.669382 10.018409 15.269488 2.9915824 13.004154 -2.6203716 10.169193 -11.580889 6.6508107 1.1401343 5.7336516 10.114383	1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
21008	1.1610743 3.3518777 -4.584844 -0.24270771 0.890132 -0.40493917 -6.2038827 0.9583864 -3.4419706 5.6039863 5.8844566 -6.8909874 4.3166146 4.1896596 2.6687193 -1.7786402 3.893547 -0.021353483 -9.56293 3.9875162 0.23267657 1.5722687 -1.507008 -2.7072256 0.11129639 -0.43947014 -1.1759785 3.306717 -4.328184 -6.8463945 -1.5200082 2.017237 -0.15949097 4.3527265 -0.15051404 0.8666717 -0.57508826 3.903481 1.7245283 -1.6114786 -1.0698009 1.7430501 -1.2302293 -1.1313376 -2.2118123 -2.0717297 4.925151 -4.3419385 -4.2872677 0.5350129 5.445346 -0.9957093 1.446483 2.8721821 0.6763334 -1.2391981 -3.9078846 -2.4190192 -2.3651896 -0.110610284 1.543993 -1.721994 0.108054906 2.4048715 -0.8743255 1.7246965 -1.0608227 0.6305245 -1.4201767 2.402573 1.8273175 -0.070595086 -4.041427 1.0491544 -2.4625902 -0.60419595 -3.6198597 -0.81263995 6.512429 6.6859574 2.422285 -2.512302 -1.2397602 6.12293 -4.277384 -1.1215304 2.5450525 0.28246325 3.8777053 -1.3850608 -0.4400522 -1.7073779 -3.0096896 0.9452609 0.5668155 0.5110036 3.0263813 -2.9836593 -1.163161 1.852148 -1.9380841 -0.26074255 -3.2045658 1.0507712 2.389018 1.0381718 3.5035553 -4.8441033 -0.0019436358 4.217051 -5.1988587 1.6184695 -2.941798 -2.4833982 1.8736393 -0.03317368 1.9728335 0.06476095 -1.765271 3.3843262 2.551111 -3.4333072 -1.2250011 -3.2006552 5.959007 -2.7809691 4.2074656 3.0968256 2.4346554 5.5772514 3.346007 -2.7402391 -2.0850406 1.1029849 0.49526036 -3.4712756 -0.48526546 -3.5924659 0.5195621 3.05409 -2.4446313 -0.0063783824 2.984614 -0.53399175 5.981469 -1.1192465 -3.092774 2.3901808 -5.3667665 0.39357817 3.6064749 -3.4898732 -3.760993 -0.25270212 0.52131635 -0.30970502 -0.6636494 2.4370527 0.35093912 -1.1949255 -0.3212942 -1.6880323 -4.3038445 1.9964801 5.3431106 -1.6660712 4.8624372 3.4409876 -1.1456397 -3.4814436 -0.296144 -0.32296914 3.7306895 -1.4476995 2.3683558 -1.2840195 6.081032 0.057850253 -4.233818 -0.44549966 3.3816497 1.9729807 0.23842853 -2.3960667 2.4106312 2.046604 -5.405132 0.9552812 0.29448417 -0.103442 7.348373 -0.20858389 -1.6678739 -1.3857563 -4.5932837 -0.64840895 0.46943033 -0.09979199 2.3063843 -2.257666 0.49418807 -6.651864 1.6701539 0.52359223 2.176138 -0.4535723 -0.21809684 -2.5008614 5.7791085 1.5799837 -4.272542 8.306161 3.787877 1.9804125 3.407824 3.0478594 -1.4764781 6.2192717 0.798563 -2.8181188 0.109688684 -7.134963 -2.190416 -2.547606 -5.15845 1.9837648 5.727995 -4.5947733 1.6473422 -1.970432 2.1835399 7.3842664 -0.5667529 -1.5458301 -2.8781147 2.5726624 -3.2780404 -0.03838344 0.78366184 -1.4595152 4.2539988 -6.4195414 0.35680497 -0.68753046 -3.7277308 -2.182537 4.949482 -1.8285561 -1.5239521 5.1933527 -1.6372236 3.6992946 5.3410287 0.5321487 -1.9553025 1.9097972 1.8028857 -3.760306 0.27981722 -3.8085463 1.5186634 -1.4738461 -4.61497 -0.1822734 -4.3992114 -0.8579895 -0.3194091 2.7009213 -0.1689552 2.4175067 -0.1235537 -1.336101 1.3910971 7.343655 5.258352 -6.0778418 3.8907058 6.759411 2.7810733 -0.8198847 -4.041194 -8.243968 -5.534301 2.320481 4.643878 -1.1589775 3.6894276 -0.47016954 1.2474806 1.2206056 0.24675333 0.3499387 4.508251 -1.8315227 2.244185 -2.0640063 0.61238116 3.9279895 2.2218702 0.81214404	Toluene 2,4-diisothiocyanate is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten.
225936	-0.96633387 1.3646207 -0.26882312 -1.5175171 -2.395343 -2.5049543 -0.4654884 -0.5493758 -0.75142473 -0.51024705 1.2860318 -2.7765324 -0.14634226 0.91031 -0.14444914 -0.3544917 -1.052668 -1.4479034 -3.5021768 1.1293344 -2.3881915 -2.1294513 -0.93089336 -1.6232475 -2.2173371 0.15357885 0.3820759 1.8150432 -0.40177196 -1.0157613 1.466087 -1.2833307 -0.8787733 2.0222037 2.5324552 2.141705 -0.7879636 0.31320006 -0.85659575 1.4370193 -0.3761774 -0.09640145 -1.7296789 -1.0985248 -1.4269841 -0.06627557 0.91539466 0.64525443 -0.022816032 2.1407518 2.2592537 0.3869729 0.09667228 1.278275 0.58202505 0.6428323 2.1931455 1.398743 -0.24797985 -1.8875804 -0.51362884 -2.8425186 1.947492 2.7037687 -0.98253036 0.07910815 2.3288891 1.1948957 -1.3489829 0.21744835 -0.16725793 2.7464359 -1.8173593 -1.2325052 -0.43957084 -0.12584883 -1.9282101 1.0054989 0.6512364 1.8783076 -1.3955874 0.26401857 -0.37071365 1.606789 1.1708922 -2.0590107 0.85218567 -0.106500454 3.2264574 -0.6154845 -1.1576872 -1.9907081 -0.2517293 0.30619135 -0.07566286 2.3203964 -0.06224312 1.4672432 -1.2850049 0.46881986 1.0792208 -0.8360324 -1.0428059 -0.87132394 1.2844247 -0.9899777 -2.3846514 1.6329596 -0.664142 0.35008755 -0.40921742 -2.835996 -1.7438668 -0.20615603 0.7470458 -0.3014083 -1.0240971 1.9043579 0.8190476 1.4723701 -0.16946287 1.1189848 -1.3782711 0.9911205 0.4752071 -1.9167213 2.326345 2.2873075 -1.4947519 -0.22440626 1.9245286 0.33626932 -2.205026 0.088420376 2.1042619 -0.8878527 -0.7320149 0.6267371 3.202625 0.19061863 -1.01626 -0.5366263 -1.4049371 1.4566529 1.5211346 -3.2898333 -0.21867096 0.357588 -0.5358748 -0.49451542 -0.6537929 -0.6536598 -3.6133544 2.1448038 0.952289 -0.82860625 0.8145187 1.3976761 1.2622658 -1.9728093 -0.7238544 0.43849468 0.02818352 -1.5979373 0.5223043 -0.072979584 2.6245296 0.7912226 -0.022922575 0.011444539 -1.1174502 2.8751483 0.24727145 0.05224687 -1.8352914 -0.5289443 1.8556249 2.744334 -1.8036091 -2.65997 -0.46319464 -0.3561917 -1.8637049 1.1374749 1.637317 0.39264587 -0.456552 0.88433325 0.9046564 1.8424942 0.55286276 1.5082405 0.26776397 -1.7826464 1.3046924 -0.5023166 1.7065021 0.72504365 0.23930864 0.13684608 1.082529 1.5034713 0.67227453 1.383438 0.24417305 -0.21381792 1.0390527 -0.19441777 1.0012349 0.1662078 2.4367306 -0.9311433 -0.75116056 1.1151692 -0.31569082 1.8934855 -0.6044259 0.73450416 0.61111116 -0.057320163 -0.43845665 -0.7093901 0.1782611 0.75517213 -1.9014257 -0.40400445 -0.8221541 1.3568593 -1.4097538 1.6784244 0.4606729 1.4845811 -0.82445437 -0.33212572 2.5665252 -1.1382427 -0.091790035 -0.09604804 -1.2738067 -1.1161658 -1.524856 0.9412972 0.6890396 -0.21165138 2.076237 0.10553767 -1.2604561 -0.94915164 -1.5782174 -0.31612414 1.7918586 0.12759654 -0.011051901 1.6306808 0.007862225 -0.44497997 0.7016462 0.04393628 0.029606642 1.1064595 0.15405816 -0.69812965 -1.0006433 1.1182011 0.19628127 1.309607 1.6550801 0.56684 1.8016863 -1.1792281 1.3795085 -1.214048 -1.562816 -0.57077706 2.5181036 0.9145801 0.5704651 0.115161866 -0.24905896 -0.35532087 -0.8073391 1.1198962 0.21846427 2.073567 2.0079963 -0.28560263 -1.7689313 1.0923289 1.4924314 0.12843426 2.116914 -0.15332597 2.2518237 -3.2172546 -1.5841856 -3.2441933 -2.047425 -0.35681105 0.5738977 0.34717673	(R,R)-butane-2,3-diol is the (R,R) diastereoisomer of butane-2,3-diol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a (S,S)-butane-2,3-diol.
69726	-2.3972058 3.2608538 -3.743903 1.1184351 -1.6354204 -2.2782488 1.1361034 3.9160726 3.9804528 -3.0420444 0.07887174 -4.4506373 1.1500634 9.417088 -0.29949188 -2.2866642 2.08733 1.9100114 -7.2850766 3.5246089 -3.9001439 -1.7289782 -1.0001463 -1.8602916 -2.8515275 -2.8081512 0.3593771 3.1627567 -0.7945187 -3.0359175 -1.1032084 -1.4552552 4.153748 4.710872 3.97534 3.7861435 1.6576645 -0.4132056 -0.65794855 -0.74253124 3.3903666 1.057511 -1.4495215 -3.8530588 -2.493177 0.9311433 2.9596264 0.23105246 2.3816235 -1.2746103 3.2836626 -1.8450654 -0.8093027 3.2841861 -1.8827165 -3.5878775 -0.030112773 -5.1785927 -4.0537643 -0.9600107 -1.8866565 2.9033399 0.51598483 1.6494174 -3.0253713 2.2816372 -0.9592969 5.5684223 0.28713527 0.06621775 1.1345803 -0.008334219 -2.1570396 -2.2303104 -1.5054781 -2.2407348 -2.4253516 4.155807 4.6551495 5.3031535 -0.41104615 -4.6220536 2.0198941 3.475358 -2.9027295 -0.3669434 2.121787 0.9047404 2.3927913 -4.353913 -2.4446125 -0.8226847 1.4992862 0.6852546 -1.6336181 3.6070604 0.25648123 -1.39281 -1.3775078 0.5557287 -1.9072076 -1.3926729 -5.2056932 -0.2975396 3.7693982 -1.0112423 3.88458 -0.6508809 -2.8218327 2.3950233 -1.8560325 -2.3499486 -1.6689706 -2.2720916 4.540398 -1.44448 2.5902057 -0.8722091 2.6537464 4.2681937 1.8523749 -0.9721703 -7.028721 -2.4311035 3.0581288 -1.8240204 6.5264773 1.7158035 1.2374732 3.8046722 4.5063887 -0.61915976 -6.522888 2.522495 8.267686 0.4226624 3.048934 -0.63174725 3.7336118 7.260635 1.2522733 -2.9919918 1.1729461 4.8672867 6.318436 1.6939548 -1.2964963 4.3496985 -2.4344692 -1.6312491 3.1447306 1.2858254 -12.226798 -0.75901103 -1.0304279 -2.7686481 5.2200313 0.40848628 0.32385078 -4.83436 -1.0069851 2.0489285 -7.185185 -1.6520321 1.970819 -6.5118275 6.227495 2.422359 -2.9556532 -2.3735511 -1.5033923 -0.23536155 4.453132 -2.744459 2.139722 -1.8856758 2.1555643 1.0950378 1.3949635 3.546284 2.0336647 -1.8938271 -0.91232353 -0.5927414 3.7697413 -5.52463 -2.8570745 3.774997 1.300197 -2.5100887 6.6158314 2.225547 0.49397418 -2.2519536 -2.2183053 1.5610356 1.7537899 -3.4842787 -2.5714087 -0.52023554 2.012826 -4.6631646 2.4088256 1.3499906 1.296848 4.5013704 1.9465756 -3.6356328 4.001405 1.0090925 2.1446621 4.262837 1.8857342 4.4657054 4.5447383 0.9221852 0.9934649 2.8227386 -3.4889317 -0.25765657 0.1846427 -7.5650415 -2.8369274 -2.4584227 -4.1391153 -1.9269251 1.9167315 -5.0507 0.45303804 -4.760721 -0.3664361 2.6177518 0.05738852 0.40793434 -1.4231701 -1.8093466 1.2343457 0.0029735789 2.248138 0.49866626 1.8859841 -7.350604 -4.331686 -0.6526973 1.3740282 -1.2338026 3.636446 0.35610515 -0.90582275 1.1767582 5.115804 1.1596622 1.8339267 2.0410304 -2.8779824 1.2155175 2.1520934 -3.7376387 1.0943145 -1.8354651 0.16928545 -3.3125198 -6.0671754 2.593831 -4.9932356 1.4312869 -0.46691462 0.50193924 1.206445 0.031198233 3.2991047 -0.8677134 -0.96250993 3.6649458 3.155085 -0.31232092 2.6833942 1.5237389 -0.3057728 -3.8597853 -4.302182 -1.7287688 -3.3877835 3.007623 2.5372458 -1.9956521 -2.3516304 1.3323424 2.753059 -0.49449474 -0.63519347 -1.5687642 6.279279 -3.6373172 -0.010825966 -1.5141793 -0.6360394 0.6887382 1.2672158 0.1058379	1-methyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.
86289873	1.4497995 4.0718193 1.4695721 -7.957217 2.209156 -6.041979 -1.306462 6.5872755 -5.429816 3.612785 3.732916 -10.28702 -0.8099096 -3.5510468 -1.9580636 -4.139673 -2.4264066 5.0994186 -9.609006 0.49059606 -6.5782113 -5.0378375 -0.3213371 -14.986915 -2.534071 8.400625 1.2480426 8.750073 -6.155258 -5.4434347 1.1530406 -5.04305 -0.8794317 6.534555 6.9387846 6.8586917 -6.2433076 15.728767 -3.4089406 8.192167 -3.8757055 -8.839997 -0.63324916 -1.0539738 -11.091692 0.10604234 -3.1417313 4.1959796 -0.5625175 8.5934515 6.4847746 4.5227127 5.754835 5.464883 4.731524 -7.740919 2.2952912 -0.39546 1.5169683 -3.928974 -1.863875 -12.110196 2.6055198 12.744581 5.974953 0.0771513 -0.46289474 -1.2462006 2.3300867 -2.1293962 0.22677341 -1.4004596 -4.2065334 7.224114 -2.7297943 -0.14008385 -0.43662164 6.589683 1.3350798 1.5934036 -8.201043 -3.0447695 0.5164212 6.6068435 3.1263514 -1.6558932 3.9236176 3.9706218 12.848081 -5.251413 2.0007815 6.6776958 5.5764513 -1.1845262 1.2398903 -1.274974 0.2151947 -0.8769817 4.1696515 8.072381 6.028125 5.2962594 -6.3331394 -2.1625295 -8.423 5.3381333 0.4411906 4.0940104 3.8861315 9.350207 -5.417702 6.2321353 -8.369082 -1.9098063 2.175775 -2.6846495 -1.0876508 4.842627 5.5119104 10.834437 11.41098 5.275484 -9.401623 -0.8352628 2.7001216 -13.367431 7.352823 11.389466 -0.6156567 4.9011683 12.057151 -7.2913923 -4.4504333 4.0761046 7.2335114 -3.4210985 4.534279 3.1719618 15.787991 -1.9091607 -8.827091 1.2910337 0.68113315 6.0749984 12.498099 -15.917389 -6.1242495 11.604645 -8.419531 2.4165268 4.633532 -1.0960227 -7.221322 3.466352 -5.8455105 5.0531754 8.104727 11.446826 15.518811 0.21060133 -10.560743 1.9295666 -5.978386 -8.060544 7.547809 1.0239627 8.234971 9.2352085 -4.242909 7.824706 3.7817574 8.947565 -0.19279635 0.21679008 -2.952324 -0.74353474 14.872195 6.1705213 -13.785252 -14.778094 1.3214755 0.06462543 -6.3048368 1.6248 7.6967177 5.3214 -2.559108 0.78352904 6.691952 9.907451 4.2119884 13.610234 -3.8173044 0.16824839 -1.4472568 2.9345748 1.367844 7.370308 5.869759 1.1494774 -8.232835 -1.1863086 4.0858116 4.93227 2.4338512 -9.470242 1.0381757 0.030813524 0.83597267 1.3014945 -2.768392 -0.2713695 5.0144167 -9.885092 0.27143157 -2.0961716 -9.030143 -1.6268893 9.719899 -5.1291723 -3.914721 6.4346657 -4.9530478 6.0152526 -19.675444 1.5766737 -5.703566 2.332626 -7.034183 8.6093445 -0.40980384 2.3052156 -6.383344 -4.214736 0.705784 -0.14580855 11.94707 1.2560258 -5.2143073 1.2865546 -0.96408975 -4.170759 2.953375 -2.9332078 5.566771 3.6879644 1.976196 -3.24855 -5.2125425 6.9688735 7.701698 -0.70679694 -1.7712569 3.4706619 0.5941695 -3.6178913 7.1416526 -9.016626 -7.6145763 -3.84815 0.85284483 -7.5079346 0.3541524 -4.285319 5.508175 0.092669904 2.1512208 -7.707323 8.271489 -3.8884985 -5.797417 -3.414863 1.0743858 2.942641 2.4958704 12.106475 -5.1091514 -5.998521 6.449713 -5.1787486 -6.601912 -1.4271936 -2.0147884 -3.5646794 9.549146 2.4407187 1.2519422 0.44289184 7.2078543 5.3075924 8.362035 1.6532334 6.5448203 -0.90199625 2.7170346 -9.912392 6.139025 -0.894193 6.216611 6.6469665	(3R)-3,22-dihydroxybehenic acid is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogen at position 3 and and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.
181700	1.1021166 1.7532489 1.5287045 -6.983887 3.54093 -5.9069257 -3.6909034 5.8441215 -5.964585 2.9945946 6.3315554 -10.345027 2.2136495 1.7694664 1.8974009 -2.9389656 -0.13492148 4.938946 -9.657145 -0.04592651 -5.6915603 -5.254813 1.4211487 -13.813167 0.09403807 7.0759153 -0.102452695 8.502853 -6.359972 -3.771657 0.361023 -4.385977 0.665689 5.2663436 3.482477 5.549619 -4.2120333 11.866679 -1.8857175 4.6003084 -3.1904333 -8.108407 0.40288764 -4.205705 -6.4048977 -1.2875954 0.979265 0.89628756 1.1252679 8.384783 6.7878513 3.3051512 4.688886 5.622571 1.800066 -4.87887 -1.679601 -3.099099 0.31367898 -2.344403 -4.3069854 -9.804597 -0.085542835 10.157 6.9658117 -1.0469474 -1.7766768 -1.3808826 1.1623353 -0.014267206 1.0773201 -2.4657812 -2.9412382 5.5524364 -2.7113647 -1.8907244 -1.7042549 8.343944 3.6009667 2.827164 -3.9061983 -2.3917487 0.45305544 5.023398 1.8787969 -0.068766885 3.2512355 0.6559646 12.97536 -5.9456525 2.292522 3.4895704 3.7934644 -2.3280773 1.8001473 -1.3135375 1.2047757 0.67629784 1.4848925 7.095497 4.516594 1.4381461 -6.4495454 -0.7144024 -4.7940335 5.555792 2.0943353 -0.20269008 4.0595417 6.434833 -5.057079 4.2905354 -6.6490965 -1.4550214 3.7586994 -3.2065887 0.9194411 1.4308497 5.571114 10.513095 10.687737 3.322127 -8.028745 -1.7865291 6.4163556 -13.702495 5.5652747 10.538463 1.1501708 4.18456 10.025178 -5.9701266 -5.4745827 1.3801857 8.738413 0.38804615 3.5888045 1.484579 11.688032 1.1350156 -7.8651347 1.0435231 -0.48941666 4.6693993 12.115195 -14.455603 -4.95904 7.655361 -8.898572 2.5809398 6.6347485 -1.7578124 -9.837193 2.9069715 -6.746334 4.8670645 6.5311723 8.219943 10.471799 -3.2076118 -7.4769864 1.4524673 -4.8209114 -7.2619777 9.487301 0.7046873 7.5016627 8.351086 -2.9116652 3.5173805 2.7924645 7.344754 1.3258476 -0.07963633 -0.930934 -1.7790622 11.6289015 3.3810756 -12.410464 -8.995327 3.3094566 0.9486275 -7.0518084 -0.6831906 8.236295 2.9465232 -3.6471267 1.4434266 3.6346838 8.991328 4.130291 8.94376 -3.1936736 -0.0365659 -3.561304 0.8187114 1.1431679 4.9960766 4.062875 0.004799694 -4.5885205 -4.4395375 3.54089 2.693804 -0.49182075 -7.864415 -0.099349774 -0.6450663 1.2443845 1.2230034 -4.035122 1.8957652 5.115586 -8.08108 1.7429351 -1.3009088 -6.8339133 0.21464126 5.871566 -4.8724957 -2.29341 0.5270734 -6.590034 2.2755933 -16.752459 1.5563982 -1.3320594 -1.9969893 -6.078424 3.2756944 0.62282866 5.0598755 -3.053469 -4.468212 -1.5516936 1.0208799 7.635718 1.6330322 -1.33534 0.9125365 -0.5444446 -4.6643777 1.6586968 -1.3476585 3.1485004 2.2975895 3.740874 -2.6171997 -4.0060906 6.3786316 4.7621713 1.888706 -0.6027332 2.3835793 -0.77446556 -3.0881283 5.176522 -7.8006716 -5.8778343 -6.556943 1.1912695 -6.0735345 -3.3299134 -1.667618 0.5733634 -0.55888075 0.30695364 -5.994076 6.2176795 0.57088184 -3.8977625 -4.825643 0.3866371 6.4757414 3.3147604 6.6901474 -2.157174 -0.8034303 6.741139 -4.0247555 -6.6743 -4.859908 -4.732153 -0.09577538 9.744582 1.5557165 3.6110415 -0.3443049 7.633281 5.179176 6.6357474 2.652899 6.1638694 0.036055055 3.386808 -7.5514345 6.3914766 -2.7802796 3.6831524 5.343828	5-heptadecylresorcinol is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite.
24779104	6.669365 10.00203 4.688046 -13.358002 8.220173 -11.266124 -4.971341 12.389823 -9.285934 6.732397 14.218884 -16.472195 3.1143894 -3.036398 -3.1032708 -10.030325 -4.344982 11.51749 -22.02978 -0.5190275 -11.343364 -9.406038 -0.2481328 -23.85346 -8.248089 15.774844 -1.0725017 18.856346 -12.777211 -13.452357 1.1905395 -11.051912 -3.3928087 11.066197 14.872284 12.421244 -10.037985 31.795801 -3.568381 13.995721 -7.4647846 -16.480593 -3.6718948 -7.4679203 -22.680117 0.34062248 -1.7979923 4.9478307 -0.97020596 9.987399 17.622425 5.0769267 13.368996 8.8586 13.345661 -16.451015 3.3660173 -4.107699 -2.1309502 -7.9194217 -3.1635292 -22.468916 4.1690564 25.120405 11.43179 2.9708943 -0.3160284 -4.377556 10.026423 -4.794479 -1.6747854 -1.6380906 -11.341923 13.983849 -3.21538 2.5749543 -7.2050886 11.9216585 2.888212 5.99258 -13.187807 -3.7659452 -0.51461875 12.4982 3.4274516 -0.38718718 10.645772 9.037987 25.930109 -11.340654 2.824733 13.034207 13.201184 -3.3500674 -1.7024804 -0.46148586 8.728556 -1.616563 13.6271715 15.761136 12.553049 10.501149 -8.580839 -0.97603375 -22.466908 8.939312 4.740143 -2.386194 8.784653 22.559933 -11.676668 9.456974 -18.828062 -2.6983726 6.855698 4.690014 -3.5649748 6.6513057 12.400102 17.196442 25.664759 5.8115845 -17.465328 -0.9322483 8.308414 -36.3703 19.321236 25.178413 4.8202577 16.356386 23.346663 -15.055077 -9.782983 10.226121 15.4812155 -1.7704365 11.303986 6.884428 29.195335 0.77661943 -14.42588 3.1219943 -0.3781815 9.199089 26.093859 -31.078526 -7.5038195 25.627497 -18.03558 3.3074498 9.472432 1.2368648 -17.615505 4.3993196 -12.193847 10.310628 12.26226 24.133522 32.801735 -2.2219079 -20.293058 7.067498 -14.967071 -16.08916 17.701324 -0.0055056764 13.025255 21.236624 -11.441075 16.540648 13.813789 21.588823 -2.1614072 3.1649191 -5.1806016 -2.534584 33.172104 10.526788 -23.579098 -27.14537 3.111527 4.154388 -10.954819 -1.8817515 14.984544 9.396456 -6.559724 3.7204118 9.457127 17.314468 8.179828 29.47299 -4.912109 -2.267702 -1.893778 0.6454734 1.9457371 15.0077505 8.465514 3.8498323 -17.615347 -3.6289105 7.355032 7.9006114 6.6555557 -12.520191 2.0509777 0.7238958 1.8150437 4.8292623 -10.646724 -3.6708658 8.885839 -17.842653 -2.7709305 0.40045077 -13.489927 -0.2252085 22.144152 -6.153419 -7.4976215 12.018834 -12.174798 8.50084 -36.784016 1.2303705 -11.285166 0.2556837 -11.138552 13.714636 3.6081963 7.428816 -12.166181 -12.497649 3.979299 2.2214582 25.78932 -0.27695072 -10.780687 2.2078028 -1.1045641 -4.4833827 8.095372 -7.5134215 8.4482765 5.7654605 5.098438 -3.92156 -5.9456525 14.451817 9.929413 0.72039115 -0.64057696 1.8029547 2.8495438 -4.169234 10.92416 -16.5475 -13.406415 -9.820563 5.7654037 -12.042279 -0.20466882 -11.65985 17.135382 -1.3177922 0.3013539 -13.969592 15.289142 -7.3735824 -11.709201 -6.1402745 7.3805547 4.3836594 5.6006103 24.238544 -8.40387 -13.074115 14.667447 -8.683733 -7.0867596 -5.414273 -9.290328 -4.598109 17.654848 7.648901 6.509737 -4.5323267 11.4478 8.566016 19.706244 7.0627284 13.30255 -2.8222382 11.179507 -16.662252 6.403175 2.7661943 9.682674 12.870231	1-docosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
24393	0.00036123395 -0.20933194 -0.13567445 -0.20791903 -0.26367438 -3.320014 -0.77823293 1.5964602 0.47824773 1.8113171 3.3312976 -1.8081353 -1.4257524 0.87303615 1.7612033 -2.928864 -1.2130979 -0.652564 -2.9356236 0.9788289 -3.388105 -1.3102446 -0.8035818 -0.7317993 -0.1434612 -0.9770778 0.22298388 0.55232733 -3.075242 -0.27003855 -2.0922904 -1.2183485 -0.5244826 1.8548963 0.2186055 1.0199809 -1.2032943 1.2162249 -1.0150177 -0.33746725 -0.30558643 -0.87490606 1.0323493 1.4609445 -1.2018286 0.9787493 2.5830755 -1.4318662 -2.580919 1.1417133 1.6548636 0.46413738 2.694622 2.3028703 -0.61404544 1.8415655 -1.9316711 0.27990997 -1.483717 -1.01341 2.104785 0.065427676 -0.7039777 -1.4619045 -1.8687847 0.512447 1.3731395 0.94566613 0.6933737 -0.030224174 1.2843983 -1.4610366 -0.5419568 -0.91624486 -1.5409585 -2.0549994 -1.9715896 1.4007685 2.771244 2.2668471 0.9431063 -1.8895346 -2.005484 0.42316604 -0.2930017 -0.54315054 -1.9660437 2.1000803 1.3951944 1.3048214 0.17130494 0.19171806 -2.751555 0.75008416 -0.9286785 1.1062205 4.071429 -1.1756767 -0.8748048 1.4770191 -1.9947158 0.43596038 -2.2717242 0.98860204 -0.11538028 -0.43990272 -1.064965 -1.7148415 1.4476192 -0.121439844 -4.8984537 0.53595406 1.277492 -0.8399005 1.6163456 1.2833734 0.349858 -0.8679611 -0.8583214 3.3154547 2.993483 -0.7840851 -2.373089 -2.572884 0.9559443 -0.28110823 2.110017 -0.8757056 0.9198297 1.042812 0.52926767 -1.1082884 0.24948592 0.89834595 -0.13704789 -0.3354163 3.7447705 -1.6150898 0.9421199 0.96714145 -1.8144215 -0.15109631 -0.08368269 -0.17084835 3.118626 0.65024894 -1.266813 2.0471644 0.93976265 -0.8664447 1.2493192 -1.7754992 0.63204056 -2.3561058 0.6356404 0.25374368 0.9169873 -0.8977699 0.01728943 1.1677523 -0.039537996 0.49647483 -2.0413516 1.6315256 0.7855468 -1.9131134 0.8533153 -0.30461115 -2.122703 -0.48814124 2.4634278 1.1813426 1.2993011 -0.31139824 -0.148246 0.6296873 2.570945 3.3058143 1.0056411 -0.7289222 -0.33188713 3.3000164 -1.0977367 -0.22306657 -0.2328 0.86965656 0.05943909 1.3355573 1.3290137 0.557981 1.8353175 3.0866413 1.4000807 1.5524007 -2.259927 -1.4862559 2.4757762 0.3282642 -1.0383781 -0.5676357 -1.9403838 -3.67521 3.2109938 3.4575007 0.36068082 1.0419234 0.028591687 0.79751515 1.6916456 2.8781886 -2.4259713 0.18467306 -1.4025534 0.68520105 1.1327453 -1.0414913 0.55847186 -1.2645392 -1.4608102 -0.08760756 -1.1317043 -0.7794925 -1.9158503 0.8971475 0.006849572 -2.7389288 1.3593664 0.70103395 1.0952753 0.15471661 -0.02691985 2.6404057 -0.036421746 1.7553954 0.3831381 -0.32492864 1.0470014 -0.38402188 -0.6175848 -0.8748118 1.26405 -1.391977 -1.0371926 -0.1568493 -0.3348356 0.954484 2.813808 -0.18204825 -0.6247721 -0.19397776 -0.24672435 1.434213 1.1773145 0.10077336 -2.1552951 -0.29311594 0.1016265 -1.3574854 1.0986762 -0.78480303 1.302702 -0.9684768 1.3986211 1.2545168 -0.25912398 -1.4031874 -0.31638324 1.9232641 0.49536657 2.0500362 1.1123917 -0.66211176 1.174097 4.086559 2.9798563 -0.14288214 2.250226 -0.7521669 1.1649543 -1.0450021 -1.4902915 -1.1440384 -2.3732595 1.3755491 4.3563323 -2.8639903 1.9289727 -0.46054974 2.5528803 1.0524724 4.6734 -1.1026194 2.261779 -0.9298464 -0.34218094 -1.2212266 -1.3393538 0.8300189 3.202577 0.5798083	Iron(2+) sulfate (anhydrous) is a compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57℃ and the monohydrate at 65℃. It has a role as a reducing agent. It is a metal sulfate and an iron molecular entity. It contains an iron(2+).
38347	1.3234175 4.892632 -2.2647023 1.1617615 -0.045701265 -1.0587136 -2.3963478 0.26006758 -2.6124604 3.0587945 5.238755 -1.8462241 -0.59846866 1.8831055 1.5618953 -1.4220605 1.9257001 -0.07507238 -6.5569563 4.3743877 -5.1497774 -3.2162335 -6.1803226 -3.7879734 -4.717163 5.0535784 -2.3175595 5.8679576 2.68229 -4.255333 -1.4314508 -2.39985 1.8251076 7.2196836 5.6236205 0.51434803 -0.36825925 5.3485136 1.4651606 -2.221199 -4.6998096 -3.9300337 2.4503388 -1.5042701 -2.4708252 0.3344773 3.3385732 -4.0529284 -3.0704596 0.8580733 3.5820363 -2.3409643 4.3281217 2.8044543 4.183955 2.5721142 -1.6881452 0.27726927 -3.9113426 -1.0100033 0.10928747 -1.1716666 1.787785 7.2427616 -0.4221676 0.7113596 1.6806383 0.39568472 1.2336322 -2.0729375 -0.08979364 2.892937 -0.96449417 0.1308522 -0.47307295 0.24946047 0.44340527 3.824882 3.9066925 1.6585937 -2.2893202 -2.408935 0.9315357 2.8911834 -0.28028125 -3.4925215 3.153387 1.5407817 6.4131384 -0.28000253 1.4570699 0.52721703 -0.002058857 -1.025001 -5.1759505 1.6973991 -0.33055133 -2.4452124 1.3284428 0.72503597 4.2488937 -0.79393756 -5.352067 -1.8196263 2.1506906 1.8473214 1.2585282 0.20284586 -1.0951381 6.219067 -3.320364 -1.0150366 -0.9092469 -1.4908775 2.4630497 -0.83053863 -1.7689781 1.0227449 1.5017515 4.184528 1.8705552 0.15482777 -5.3016763 -1.1896433 2.7122421 -8.101323 5.593256 2.6698146 -0.15369993 4.58496 3.7692647 -3.4191074 -6.6346245 5.9542265 6.1192627 1.7119175 5.1217556 -0.29153854 5.6827445 0.54320383 0.11015378 1.178288 3.1584668 2.2539992 1.4136674 -2.0989676 -2.559517 7.016755 -4.0126762 -0.8264489 0.8491001 0.15403819 -1.3330457 -0.56990033 -0.17593054 0.20189635 5.3250284 1.1994367 1.372668 -1.2783226 -3.36869 -0.26192856 -5.945945 -0.7514203 -0.016337162 -3.872832 8.162705 4.524097 -5.1321273 1.9200566 -0.4296817 0.20082533 2.236557 -1.2846458 0.5953738 -3.2713473 3.9004045 1.0853342 -3.9009094 -0.43935686 0.021647602 2.6129599 -4.059127 0.22052081 1.8234686 2.099676 -2.2662778 1.9964526 1.6605501 0.28978917 5.4517484 3.950906 -0.6002347 0.88995504 -0.5007111 1.4733901 3.46011 -0.3473708 1.4665333 0.6977682 0.7020774 -2.1654027 2.9397945 3.4504354 4.4819326 -1.6928577 0.37666026 0.5415348 -2.2659574 2.540638 -1.6619622 2.7486026 3.3412375 -4.9571543 4.7766695 -0.11315748 -2.8653371 -0.4261342 0.34112772 2.0677094 2.936305 -4.6124306 -1.012727 1.024451 -2.7320852 -2.8806016 -1.4465501 -3.9845154 0.4301531 0.23698814 1.1670341 0.4021528 1.5349307 2.2705162 1.8945582 2.284357 1.378773 1.6720757 -2.5537035 1.5973743 1.1286501 -3.8372974 -3.70717 2.4243257 -2.9251046 -3.0279295 4.4254265 -0.25510907 -5.498208 -1.265763 4.7334895 -0.08741486 4.0851026 4.3513746 -0.032110393 0.074325085 3.0439734 -2.9348364 -2.4554214 -2.2984123 0.86534935 0.76490927 -0.7464402 0.19362426 0.01858519 -2.5335038 0.84187925 -2.0649939 5.3414674 0.29136908 -3.2749724 -0.2302623 2.0052435 0.89319265 8.433782 -1.7629997 -0.9037503 -0.008397595 -1.5208817 -2.356038 -3.7777824 -4.463058 -2.7013535 1.2124026 3.8915138 -1.625056 -2.8015726 -2.1430109 1.7020795 0.94753104 1.4552066 -0.19273776 4.365229 -3.1460385 4.9173512 -2.749236 2.7725356 2.0116954 2.9239774 0.73440695	4-hydroperoxycyclophosphamide is a phosphorodiamide that is the active metabolite of the nitrogen mustard cyclophosphamide. It has potent antineoplastic and immunosuppressive properties. It has a role as an antineoplastic agent, an immunosuppressive agent, an alkylating agent, a metabolite and a drug allergen. It is a phosphorodiamide, a nitrogen mustard, a peroxol and an organochlorine compound.
10423	1.9897666 1.0787367 -0.036000434 -0.20982349 0.3428553 0.7991949 -2.7711105 0.4674942 -1.4557502 0.81501365 2.1113532 -0.63719666 -1.7275875 1.548119 -0.59485227 0.17584647 1.7812353 0.505112 0.41751027 1.3531367 -1.5551443 0.24541469 -2.350835 -0.41526017 -1.0345519 -0.15216652 -0.18742338 2.1519082 0.24840699 -0.0038500577 1.6816502 -0.24309875 0.14926872 1.3723831 2.219425 -0.7035198 0.5933078 1.359695 -0.7565291 -1.5218568 -1.7188166 -0.5098536 2.253298 0.5076095 0.00048082322 -0.7637298 1.2214638 -1.6797185 -0.3797772 0.11945957 0.9661714 -0.5282279 0.71256304 -0.3471403 -0.9223846 1.1695737 0.32185057 1.4424679 -1.1533294 -0.09237912 1.5589118 -1.1588213 -0.498147 2.086388 0.8966981 0.02733139 0.2607364 0.5630173 1.0937135 -1.2185004 -0.72943765 -0.7704417 0.5024922 -0.4400954 0.44872993 -0.23861173 0.38273266 3.92484 1.0574632 0.36344188 -1.680239 -1.0768461 -0.19602412 1.5121554 0.98572916 -1.6357989 -0.15455517 -0.95143574 3.3290064 -1.0559273 -0.33202162 -0.67971784 -0.8236747 -0.29590517 -1.8471655 0.7170198 -1.4316686 -0.7470452 -0.45098642 0.6200353 0.48094913 -1.7270473 -1.2039256 -0.9689288 1.2899152 1.2579575 -0.46343094 -0.32860982 0.10013372 0.9751977 -0.93075097 0.40648836 0.64076656 0.2427176 2.2498522 -1.6411963 -1.2087712 0.0257717 1.0146908 1.4521741 -0.050678097 0.73984224 -0.7730715 0.034994993 0.9260114 -1.817332 1.8462453 0.3959512 -0.1491313 0.7913813 -0.7362082 0.5041254 -2.149799 2.0777538 1.5062026 0.2902899 1.5826163 -0.03556922 0.22027424 0.91474295 0.94635916 0.07723661 1.1480433 1.2273891 -0.28063095 0.4520275 -1.1940726 2.6810508 -0.72001415 -0.40880683 -0.47845918 0.22310658 1.1730486 -0.009704173 -0.35373765 -0.2716175 -0.11266099 0.06555213 1.5046335 -0.4060598 -0.8791298 -0.8150541 -1.799807 -0.7520316 -0.5577354 -0.82047516 1.557866 1.3015045 0.0003939122 -0.16270772 -0.68186855 -0.15964215 0.6979229 -0.9970236 -0.49704027 -0.15470946 -0.7534617 0.5536772 -1.0707836 0.21306147 0.2057909 0.579089 -0.75483406 0.8206539 0.9569735 0.80094004 0.74852866 -0.5653198 -0.26953784 0.35281053 1.7846256 -0.11983089 0.7070121 0.21519297 -0.6046382 0.2886625 0.4039261 -0.16724569 0.44209066 0.9145513 0.61535674 0.96661806 0.23122056 1.6159405 0.7798016 0.91152763 0.53712183 0.12491711 -1.108111 1.5478888 0.19920433 -1.0167146 -0.5669795 -0.47096 1.0593243 -0.48982745 0.36809507 -2.903522 -2.080859 0.40538067 1.3131851 -0.7938092 -0.88504493 -1.6780295 0.54775935 -0.5173516 -0.20821835 -0.615516 -0.50307477 -0.005497694 -1.7166338 -1.1002297 0.99159586 1.104155 0.52290255 1.1892483 -0.48064274 1.4225526 -0.7560991 -0.31125897 0.5187387 -1.9384669 -2.1702013 0.7796698 -0.7762302 -0.32791764 1.3209654 0.16206093 -2.2580602 -0.48118842 1.4254767 0.30696726 2.4019027 0.017487869 -0.30856246 0.6648222 0.9438062 -1.3010433 -0.87604153 -1.8390169 -1.2404448 0.29108226 -0.72793853 1.0273726 -1.1411492 -1.162023 -1.2876961 -0.58300245 1.2309153 1.9516417 -0.6704027 -0.1828824 0.11816538 -0.38983172 2.4262507 -1.119348 -0.8489736 -0.5212097 -2.3117275 -0.5833002 -1.9307594 -0.6994857 -0.7782311 1.1904603 0.39686662 -1.5286913 -0.92018974 -1.6946336 0.45669398 0.23034725 0.6024945 -0.49699137 1.4882563 -0.0012078285 0.42227274 -2.4573221 -0.68691623 -0.42664826 -1.42927 1.4213762	Oxetane is a saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxetanes.
177065	-2.2547696 2.470427 -1.7949853 -0.59233314 1.4759923 -5.1154337 -2.620663 2.3641944 -1.1133728 0.13489866 2.1715918 -3.838373 1.8252137 5.8476124 2.7144425 -0.9003509 1.3345268 1.3442473 -5.6917076 2.7902546 -3.0902033 -1.9137144 0.89065146 -3.8511438 0.9619993 -1.3581897 -0.8790409 3.786916 -1.8817321 -2.0986881 -1.4179511 -1.3014706 2.796381 2.2960777 0.22414157 2.7573695 1.3094149 1.0468928 -0.2997147 -0.4538583 0.09996721 1.8989166 1.0654569 -3.0154328 -0.8135089 -1.4619783 4.7825093 -1.0237864 0.27504182 2.2779393 3.7520876 0.37161463 0.8744327 1.9963324 -2.1735165 -1.1675864 -3.0228362 -4.1197124 -2.2707512 0.42631257 -2.590514 1.159222 -0.46923113 -0.19337523 -1.4722787 0.75981396 -1.0967349 1.076735 -0.72332525 1.2094467 1.3622223 1.5635966 0.057806015 0.28000253 -1.3983992 -1.6929647 -3.2081516 4.219071 4.023956 4.404462 2.0078907 -2.7925835 1.1832647 -0.34350953 -1.646495 -0.683091 1.0240949 -0.7756987 3.5408914 -2.2994246 -0.8105759 -3.6834574 -0.49416316 0.99040675 0.5350369 0.77718604 -0.15965413 -0.27043584 -4.6965466 -0.038741536 -2.6080387 -2.3075519 -3.9887938 -1.5577061 3.5977337 0.38884038 0.7267644 -3.2614508 0.5723957 0.7115638 -2.3431644 -3.3388984 -1.8965299 -0.9780676 5.225368 -2.3967915 3.3699992 -0.9278384 1.0931393 4.066554 1.1963816 -0.70029074 -4.8338914 -2.4269304 5.3865304 -3.2264214 2.9587772 3.875158 0.5498494 1.7194606 2.965991 0.31612015 -4.941541 -0.106879115 5.336996 2.6453717 -0.93344 -2.655243 1.5336797 4.5020394 -0.9640831 -1.2909466 0.28364807 3.4347434 6.6487103 -2.1718626 -0.34288523 0.9296292 -3.9010177 0.9422124 5.230678 -1.6175044 -9.394575 0.6605667 -1.3193274 0.110644184 2.7849064 -0.73740315 -0.16263334 -5.3208814 0.34147257 -0.15508686 -2.344492 -2.3392649 3.6046133 -2.7474217 5.8308377 1.8963234 -1.4867779 -2.795993 -0.9894037 -0.8043784 3.916292 -1.7261376 2.4675412 -2.145125 2.4444835 -0.8754012 -1.7950587 1.8609099 4.480281 -1.1732879 -3.5337524 -0.7894132 3.5041506 -1.5197251 -4.439615 1.2988912 -0.81358296 -0.33309993 5.954045 -1.0151983 -0.05814579 -1.0435977 -4.3581834 -0.10731178 3.3746352 -1.4104638 -1.6945554 -1.7545229 0.68365204 -6.4779706 2.2081785 1.5195996 0.54717374 1.2899047 0.41847977 -1.8482105 4.4408226 1.8147862 -0.18680865 4.4369106 0.76386195 1.088971 3.7936826 1.069131 -1.0745226 2.2171192 -1.3370864 -2.278338 0.8555597 -6.2873125 -4.455114 -2.381647 -4.510516 -0.18972935 3.0848687 -2.0406609 0.6606454 -3.2225199 1.3704321 5.096645 1.5448097 -0.94219816 -2.6281188 -0.47547367 -0.6948412 0.9720443 1.3856812 -1.1001614 1.4614344 -3.6799097 -2.4539037 -0.24857494 -0.07206561 -1.9821947 2.1516395 0.18435413 -1.8257577 2.1752834 2.3590605 3.5125937 1.4410834 0.28572708 -2.9731493 0.48627493 1.9070714 -3.3878508 0.034189336 -3.1764274 -0.6069181 -1.8986492 -4.4027987 2.5907905 -5.456974 -0.34270322 -1.0854214 0.34675 0.38430864 2.1163676 1.8345345 -0.7786569 -0.3235766 5.5336127 5.4078174 -1.8580409 3.1211948 2.9266152 0.45116305 -1.1398569 -4.335274 -4.998659 -2.9418561 4.1825438 2.1775594 -2.8209174 1.5309631 -0.7545267 4.073448 -0.012898058 0.42281175 0.42937952 4.869212 -2.0357056 0.81327796 -2.1625364 1.0671107 -1.1584982 1.3248136 1.7883219	Quinoline-2,6-diol is a dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups.
136093813	4.6100483 6.456403 -1.4679643 -6.973963 -0.25179887 -15.710648 -13.727455 14.578604 -9.044025 14.968084 26.416386 -20.48495 1.6725535 16.443773 13.024576 -18.266579 7.248414 4.1796103 -25.773369 7.0048213 -17.055052 -10.360594 -3.4133518 -16.574516 -3.5865765 0.5252683 3.9920838 18.934544 -18.683172 -14.0724 -7.4374294 -4.921564 -0.62562394 15.754021 6.9029875 14.422775 1.113879 13.243423 -2.7468586 2.3108752 -3.4637952 -6.8446918 7.496766 -4.4931574 -9.559848 5.6636815 17.46695 -8.4900465 -6.900309 7.5687556 14.826435 5.01438 14.226975 14.05485 -5.0401134 4.8439226 -10.273947 -3.9425278 -5.597528 -7.3211346 8.545792 -6.9138474 -4.1327443 4.7582097 -3.8863695 1.2008109 6.196238 2.1998968 2.2641783 -0.9268697 10.689537 -8.493956 -7.6162925 2.2390788 -5.5333357 -8.44854 -12.044335 19.050816 21.304747 17.494934 4.869142 -7.1254745 -3.2858865 12.586296 0.2710624 -2.8702526 -7.8397126 3.9747517 20.76579 -4.447292 2.1936257 -3.3526645 -1.8484687 0.27557936 -0.3845591 7.3488693 11.844471 -2.3911917 -7.6118007 11.294969 -8.294501 -3.4326165 -13.599981 4.4148693 -4.450576 7.013828 -3.5757232 -6.801325 9.864194 9.739256 -23.79048 1.9601786 -10.286324 -13.387357 5.7643657 2.2716146 -2.0495768 2.2675662 -0.14728814 28.857325 18.900143 -3.5594032 -6.9169884 -8.613007 14.3330765 -20.193693 18.74645 9.647429 1.4637628 14.362242 13.582744 -10.851216 -10.121828 4.2241006 12.085582 0.67078656 8.23566 -5.7184343 15.152813 13.576355 -15.144176 -0.82937 5.125689 6.103688 26.420769 -16.421661 -14.783701 15.036709 -9.257269 -2.9596603 12.568241 -16.077465 -15.296486 -0.72234535 -1.9768015 -2.6812153 3.2964003 5.9811096 12.805077 -3.736611 -5.053425 5.623983 -14.200816 -3.0272584 14.632302 -4.2063217 15.929382 13.269907 -11.082967 -1.7916485 11.295773 12.007262 6.6486006 -0.8919327 1.53399 1.2656857 22.097795 12.15691 -11.93605 -2.3982685 11.030599 7.879032 -15.786698 -4.879252 6.202319 7.1607933 -14.141726 10.3006115 1.2611922 4.392915 16.8228 14.934295 3.4317174 0.9664526 -4.31523 -2.6094837 11.00994 0.24431169 2.5449846 0.21775924 -2.4175293 -19.702957 8.990267 11.380847 -2.018447 3.0510523 0.76130956 -8.033395 12.512476 7.5687118 -9.021996 14.299865 4.5580106 -0.03934805 13.438076 -4.206557 -1.3557627 -2.980077 -2.5733247 -3.6513188 0.09455315 -7.1349497 -18.631329 -1.027417 -15.330204 -6.0419793 8.053207 -2.648639 8.640462 -0.4794531 5.083986 21.744854 4.5128317 -3.5882115 0.0325057 -2.2711248 5.4156775 0.29790947 -4.3149614 -10.442915 1.9099095 -12.012878 -8.890403 -1.7481807 -2.8047447 5.689017 17.327044 -0.74725604 -13.201242 7.0238047 7.44667 17.241816 13.309582 -0.4020542 -12.80774 -7.1783876 9.381838 -6.6111546 -4.6143045 -18.071415 9.332566 -11.30063 -5.497915 5.4912977 -7.848646 -1.9670377 5.187141 3.6569657 9.793637 9.285257 3.321612 -8.641944 5.011425 25.59375 19.298279 0.58868957 3.4893742 9.741335 8.111468 -8.070382 -21.841007 -6.343796 -13.500471 10.5185585 23.77216 -5.839451 7.2508283 -2.0767107 21.612766 11.172325 21.104216 2.1419945 19.149406 -6.2272673 4.9504337 -10.868233 -0.18185754 7.6767955 14.647638 7.5789924	DY-732 is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-732(2-).
72715761	2.0458028 7.6606474 2.7977297 -14.086585 1.1630454 -11.930157 -4.0862813 9.040505 -8.987712 4.5030394 8.93507 -17.601007 -0.64916754 -3.8296456 -3.791617 -5.6670537 -5.0116796 4.7998853 -16.664768 0.82054317 -13.343995 -8.661625 -1.6880257 -21.56571 -5.137785 12.37555 3.2181468 13.024238 -9.169288 -10.04977 3.5619552 -9.146356 -3.2586448 10.740226 12.014554 10.877411 -9.168026 20.45002 -6.894252 12.907901 -4.4495153 -14.564832 -2.1403165 -3.8292503 -16.857023 -0.8788304 -4.0180483 7.234958 -1.3925428 14.0548725 11.787929 6.3156996 8.689522 8.762062 8.956987 -10.120478 6.038956 0.57064635 0.16018075 -5.9369407 -3.9540846 -19.322493 7.3069572 20.593924 7.223378 1.6917127 2.2085996 -1.0700424 1.4155588 -2.4822745 -0.952243 0.7535378 -9.161577 8.485473 -5.749341 0.51497465 -3.2226586 8.444625 2.6831956 4.594714 -13.356867 -3.2942715 0.51822776 11.47751 5.586634 -4.5437193 8.214793 6.4522066 22.05485 -7.125052 2.7361188 6.691826 6.330724 -1.6903301 2.808505 2.4092343 0.16864792 1.8735121 4.4391756 13.090054 9.555036 8.002457 -8.864451 -3.849011 -10.387217 4.745508 -1.8494775 7.560344 4.2325993 13.813839 -9.263401 4.247927 -13.400692 -2.3370519 3.8257215 -4.275448 -3.1699643 8.181419 10.022668 16.771425 17.093319 8.811582 -13.994331 0.26799932 5.0700045 -21.379974 12.656339 20.245522 -0.09187129 7.6363053 20.238058 -7.8808417 -8.767313 8.09078 11.80085 -5.878443 4.381577 3.7611184 24.378614 -3.2902822 -12.463932 0.2594802 1.676247 10.0326185 19.02467 -25.687845 -7.4112015 15.8891945 -13.019631 1.9486219 4.5406404 -1.141676 -13.154258 7.2632627 -6.232805 4.084761 10.104493 16.466755 22.314692 -1.3438839 -14.823638 2.7673285 -9.139367 -13.634244 10.974139 2.4562185 13.009039 11.466567 -6.6756167 11.070623 3.808701 17.271078 -1.7608443 -0.13417117 -5.8713403 -2.8350842 23.75387 13.764042 -23.043947 -26.327795 2.1803768 1.1400497 -9.050204 4.850079 12.34701 7.22396 -2.2684147 1.5956216 10.831956 16.881557 5.5242167 20.484385 -5.242048 -3.2576768 -0.01899299 2.526563 1.6778063 11.442264 7.4640765 1.2893178 -8.986436 -0.49501222 6.427857 6.6423755 4.205819 -12.294068 1.0797606 1.2057766 2.310066 1.5171475 -2.1067178 -3.114176 5.7482967 -11.921155 -1.8793793 1.6924441 -12.5253935 -0.988318 13.714413 -6.8883677 -5.628503 8.152921 -6.475017 7.813086 -28.603664 2.5109081 -8.726081 2.7176754 -12.891974 15.076727 -0.0019480437 3.8245707 -10.37753 -6.348351 4.4264116 -2.2842212 15.982681 1.4753947 -7.7589827 1.144487 -2.0125904 -4.022839 6.4960866 -4.545782 9.949634 6.253052 1.4174201 -5.353337 -7.711167 11.261007 10.7975025 0.34843874 -1.4139731 7.2240143 0.96839 -5.955214 9.570875 -11.21235 -9.558832 -2.6926734 3.4656823 -9.160748 -1.4013919 -5.6153684 8.586214 1.6374323 3.0052578 -7.8764877 13.883809 -6.909018 -5.6337724 -7.65511 -2.1028814 2.9179223 6.567326 16.765514 -5.939112 -6.186566 10.227393 -5.9668384 -9.374514 -0.647139 -4.1763906 -0.7795136 17.7544 5.2800994 -0.38980848 0.9755237 12.001492 8.908881 14.066924 3.7570662 12.603667 -5.619228 2.327776 -15.925473 5.8046613 -0.3742171 7.8357806 8.645934	N-(2-hydroxynonadecanoyl)-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
258533	-3.1527827 5.97551 1.5564535 0.21601439 1.8334761 -12.861384 -2.7766378 0.32104293 3.3838637 1.6910996 1.2748117 -3.9881444 -3.1255918 7.280896 5.0867863 -1.1774018 3.8577032 -2.0431204 -14.664269 7.888012 -3.9818866 -6.171848 -3.579053 -4.874319 -3.9636006 0.045714766 -0.3561932 5.3473043 -0.23567821 -3.4752574 -0.7588863 -0.8911067 3.3058858 3.5904388 7.378153 1.9145422 -0.6398182 5.5076714 0.580688 0.09178224 -5.0900397 2.2311144 -0.5227392 -1.2218057 -1.0723803 -1.5033721 3.3262706 1.6277611 0.21725696 9.612385 5.2489915 -0.85451996 5.6603107 0.95048267 4.2547636 -1.5810881 -3.3480814 0.43484566 -3.992582 -0.9565158 -0.513771 -2.1041706 -0.59735304 2.2463582 -3.1872988 0.9079701 -1.0674365 1.4770021 -1.605835 -2.9949803 -0.032866657 4.059794 -3.4465094 2.0794306 -0.35285982 -2.9793942 -8.647058 7.474395 1.4664809 5.143143 -0.77634573 -3.6264596 -1.2694104 1.6223474 -0.21406108 -0.7944689 5.631896 -0.98081493 5.216026 -2.4987347 -1.1734055 -2.9200234 -0.9205807 1.2840438 0.7270006 -1.5479863 2.191482 1.8468754 -4.2318416 -2.0085306 1.3698418 -1.9484916 -8.021331 -1.7593626 6.735847 2.0281367 1.5963237 -2.1554868 1.3932587 1.962435 -2.4963982 -0.9566261 -0.037825376 -1.8992589 10.389922 -7.0658407 0.7420689 2.4460196 5.08766 6.2722864 5.408014 0.84912163 -8.511447 -1.439016 6.516637 -11.5541315 7.686268 5.47143 -4.880987 4.43964 2.9246325 0.9462886 -8.305675 6.5184193 12.86175 4.368422 1.352661 -6.20788 5.895815 9.773861 -5.9138846 0.018245418 2.1965544 4.239732 14.939833 -5.1140285 -3.5874534 6.0795383 -8.209152 3.3782086 8.911836 0.04517904 -11.374768 1.8844324 -1.0866337 2.9228597 9.491116 2.4927974 8.46674 -6.763505 -6.925844 1.5788372 -4.67499 -2.8438945 5.335542 -3.2500677 15.380893 4.185893 -4.1510086 -1.8262836 1.3358794 3.2247512 6.4258943 -2.750789 1.6638885 -1.009224 5.4453964 4.4828906 -3.4095924 -0.80944574 0.40298292 0.08065283 -6.0083795 -1.0049689 3.702391 -3.059267 -2.1488087 -1.697598 -0.48166987 -0.77873755 7.6715093 0.6501826 0.60443556 1.8126537 -3.4581263 3.7113402 3.540897 -0.32652897 -0.44710046 -0.6479648 2.3284554 -6.2008996 4.478594 5.5549374 2.054315 0.43139982 -1.2663643 -0.30048582 3.1166632 5.610673 -0.012573674 3.609947 -3.2487984 -1.8532312 1.8473339 3.428104 -2.3393257 1.9712267 0.6986933 -5.0350394 0.28554288 -5.1804247 -2.1524737 1.4362509 -5.454827 -4.4298987 -1.1563184 -0.8180414 3.85817 -0.49289754 0.49815217 4.474535 3.1067324 0.6020269 -3.0010822 -0.7037448 3.9740877 0.13080582 -4.797901 -2.5679965 -0.7678547 -4.309717 -2.6439738 -0.9321327 3.6624508 -0.53357553 1.4056917 -2.3387203 -2.5841117 1.7504784 2.121622 4.6570673 -1.5656834 1.5205724 0.02616638 4.0901446 1.5023259 -10.127623 -1.8535818 -1.0043036 -4.121603 -3.183089 -2.183068 1.4725378 -3.287103 -2.3520882 2.2082348 2.0694747 3.5239732 1.3715191 1.8175868 -0.49935186 0.28649315 5.51515 11.592504 4.3257694 2.783802 -0.40397203 2.7082727 0.62572944 -1.9698862 -6.185647 -3.0395834 2.9676082 5.5914965 -6.22559 0.0076690614 -2.2134535 7.9176326 0.5796594 2.24143 -0.6298481 10.910396 -2.0532486 3.3104885 -6.133105 -0.36808544 -1.7703847 4.2585087 3.4075522	Beta-indol-3-yl-glucoside is this compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. It is a glycoside and a member of indoles.
71581029	-1.5739064 23.847256 3.693327 -23.464218 -7.6625257 -48.21107 -2.510699 13.034724 16.045855 28.870209 18.27281 -21.964275 -4.204878 21.357685 20.276712 -24.895021 21.657217 -14.623022 -78.46048 8.785763 -13.243223 -45.08931 -34.4577 -32.700996 -30.18014 2.5616555 11.930108 53.556534 -10.737605 -29.368916 0.01688689 -5.354839 11.394189 23.985104 60.014236 11.890282 -10.401513 34.725197 4.19223 0.41463268 -9.876613 -0.05707255 -4.9815526 -18.423214 -28.106195 9.255721 -0.7482916 18.216616 -5.9713717 51.90397 36.529366 -16.670094 43.201244 25.2356 47.720757 -9.444564 -16.06641 11.848663 -13.852152 -21.97113 22.62157 -31.033205 5.0983195 38.704376 -22.090673 10.057283 17.596619 -1.6766975 21.524408 -16.850485 13.732282 20.599054 -52.464935 15.787674 -8.507161 -10.619548 -54.06484 29.033169 9.401341 -6.341751 -36.177517 -15.056041 -18.974123 15.635801 15.608285 -4.68244 24.111917 1.2274075 34.394993 -13.1557455 -6.484124 9.990818 23.325342 10.080965 -7.854403 -10.215906 34.838108 5.4170465 13.282556 -10.822228 30.522783 -1.4910231 -46.29741 -12.133889 3.8430676 18.989607 -4.9430037 -4.8209076 19.055376 25.375217 -27.335367 18.202824 -21.120905 -7.0389967 24.297268 -26.900478 -20.53994 17.684202 36.356594 45.444252 44.353844 10.663456 -5.0642185 4.0507755 19.39703 -80.84344 58.056545 40.98997 -28.657234 40.687817 16.037638 2.6487098 -50.26089 50.25031 66.50189 3.2533374 10.65437 1.359767 78.24591 51.04608 -33.656593 -1.0742728 2.306025 27.37877 61.27297 -74.20795 -20.446531 45.875355 -62.135128 9.444435 4.7641754 9.09007 -58.965492 22.99178 10.650887 6.838037 52.950737 53.453655 80.89572 -24.89182 -73.62466 13.251246 -27.497051 -23.95246 21.098457 -9.475361 60.861477 41.894005 -44.007423 6.7326975 29.024345 50.92756 13.116369 4.3655386 -22.744741 -9.551257 58.539734 48.364227 -17.652655 -20.70667 -21.858004 7.0246468 -38.996284 -2.3203783 23.039066 0.20629066 -5.8908 -13.923242 8.73721 4.2414827 14.661307 46.05486 16.61743 3.6236565 2.9665768 17.629293 22.199875 2.9482508 7.8271413 16.970757 -4.7747746 -3.1817846 24.913374 43.623127 9.429136 -6.6164904 1.7129915 -7.35649 8.248765 20.621326 -12.98341 2.2375267 -14.900174 -31.21694 -1.6534269 9.97091 3.1926086 -1.8850403 33.58046 -15.8358135 -6.7113156 22.009338 -20.044355 30.459572 -40.92956 -5.3932505 -29.5308 12.791883 7.3894515 17.84418 2.2492256 13.038353 -6.3385677 -14.240384 5.2315907 6.4813766 34.295963 -17.931747 -40.067696 -33.378456 -8.552165 8.46324 0.29358503 -17.959534 13.812501 14.41521 3.4063087 -14.157793 -13.449693 17.133663 15.614324 4.2915154 -9.773927 14.655038 17.70207 10.620538 13.814701 -46.427914 -20.845058 0.48040003 -17.953655 -39.115498 -5.34037 -4.3429265 9.043098 8.324259 23.46826 20.389145 33.41944 -12.917854 -10.628466 -4.5237064 16.599937 7.817189 33.672405 47.89963 -5.375854 -14.797849 26.434916 14.609788 -23.244322 16.753658 -14.079679 -4.396391 37.360775 -22.466064 -14.6613245 -14.971438 50.443657 24.97551 33.30276 -2.3132098 48.30604 1.4490635 9.346602 -45.670094 -2.6038356 5.607716 24.341 14.73349	Alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
53354911	-5.4939775 5.763681 -3.2703013 -1.9149477 -3.512039 -7.1153893 -8.05247 -0.8939838 -1.8720142 2.3988092 7.6672606 -9.289393 1.966948 14.328426 5.772693 -0.36064303 2.1130974 0.6314608 -13.623236 6.3576365 -4.197409 -5.59667 -0.9435886 -4.3322015 -2.6017375 -0.93474483 -2.36198 10.312568 -2.218856 -4.336094 0.8180624 -3.9833162 1.9887745 5.734426 2.2126307 6.4552913 -0.8436705 1.6737846 -0.2741986 0.061223306 -0.3675087 2.0323572 0.13997486 -6.0161314 0.5186593 -5.863805 5.561046 -4.4205894 0.5292618 5.3756986 7.560294 -1.3931704 2.519487 3.2700062 -1.2903821 1.155848 -1.3109121 -3.4575605 -3.1361885 -2.8404996 -3.2315195 -2.6119182 -3.1719012 3.8040168 0.017206423 -1.4997863 2.8360536 3.43232 -1.3268805 2.91052 2.0420928 3.022321 -1.9690207 1.4228268 -1.5882891 -2.5091085 -5.999938 10.070587 6.208036 9.026452 -0.79014146 -3.881756 1.2241571 1.6514533 1.1646019 -3.2601151 0.59897923 -3.5974412 12.416589 -3.3474648 -3.512157 -4.9060197 1.4346083 0.29912373 0.3938251 5.7439184 1.9451106 1.329192 -4.157293 -1.2386565 -1.2334735 -6.600834 -7.9244995 -4.4910164 4.6629066 0.71112037 -0.0040190592 -5.36371 0.14344977 1.5440924 -5.03265 -5.5785656 -6.119459 -2.3069556 5.886211 -0.7385446 0.109436266 -0.9188855 2.0186172 2.972141 2.7353556 -0.42597425 -5.31204 -0.99643266 6.213705 -7.474075 6.879297 5.8164177 -3.5799959 1.8646673 5.209644 1.5860937 -6.6604304 -1.3727678 8.054008 3.2356648 -1.567793 -0.42821527 4.09898 6.110024 -4.242987 -0.4720479 -3.579926 3.105449 7.787204 -6.749105 -2.321456 -0.7087027 -3.6843102 0.66904825 5.389618 -3.8376315 -14.768135 3.457709 -1.0665153 1.6520302 5.8813457 1.1984732 0.3857437 -6.657384 -1.58251 2.8371825 -1.8869227 -3.7886145 6.613275 -3.294886 8.6958885 3.760046 -3.5569386 -3.5815334 -0.15928985 2.0133355 3.931335 -2.125257 1.6803912 -3.041961 4.169883 2.4607015 -4.598073 0.0609162 3.3597555 -0.4065687 -8.100863 -3.263315 3.1934817 -2.2445066 -7.7511973 6.0150304 1.0094723 2.0683203 3.5069714 1.0689064 2.3673801 -2.527114 -3.4307222 -0.63254315 4.8914022 -2.3715272 -0.11353479 -1.7406054 1.2376527 -5.828217 2.4244704 3.3916602 1.154479 2.37949 -0.24924314 -3.3535995 5.8075786 2.1686416 0.3444443 5.9442697 1.5644875 0.5861008 2.6726062 0.48827586 -3.0654106 4.637166 -0.32325292 -2.0344675 3.8657417 -7.7033634 -2.344908 0.3743984 -7.7568493 -2.385328 7.277259 -1.1699414 -0.6113144 -4.3792577 2.959908 8.946216 2.1884851 -5.8915257 1.9920294 0.24343503 -1.4061244 -0.80937696 -0.13789058 -3.775174 -2.6846704 -3.1131513 -2.8662026 -0.85876894 1.2846253 -2.8374944 2.5895178 -1.1015061 -3.641265 0.1094455 2.3949635 4.358203 2.553417 0.9372657 -3.1160896 -1.9533396 2.6493025 -2.5702655 1.6231556 -2.227516 -1.8772612 -4.9141016 -4.899462 5.259112 -4.5116177 0.7135495 0.9328905 1.3493845 0.45114568 2.8290365 3.0284128 -2.7024465 -2.154298 7.3631682 8.925959 -2.0706992 4.8619137 5.010608 3.8258607 -2.520268 -9.831128 -5.0588307 -5.7525682 7.370186 8.0132065 -2.8078954 1.029804 2.5612636 4.938031 -0.401861 0.52907276 3.251266 8.216313 -4.090846 0.9924278 -4.571975 1.5512159 -1.7142384 0.26913786 5.655963	Pterolinus E is a member of the class of 1,4-benzoquinones that is substituted by a methoxy group at position 5 and a propan-2-yl group at position 2 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl groups at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of phenols, an aromatic ether, a secondary alcohol and a member of 1,4-benzoquinones.
134160278	-2.3089545 9.97466 4.7111645 -1.369853 3.0599747 -24.246153 1.0815723 0.39487535 13.536396 5.0829186 -1.291944 -7.6071525 -13.388263 9.772741 5.3484964 -2.8556468 6.344202 -8.552692 -32.05915 13.22538 -8.151478 -18.306934 -13.154279 -8.315536 -12.121864 5.147373 0.8610006 8.667405 1.1728897 -7.4780874 3.1352615 -2.2337246 3.3873558 11.393381 22.99765 0.07247275 -7.5642366 15.407762 0.871192 0.8240377 -14.286916 1.3306154 -3.2382736 1.1188796 -5.618526 -0.36411223 -2.2308981 8.773613 -0.20222925 26.830841 8.267988 -3.2060797 12.474702 0.2796328 18.1848 -0.49886158 -3.9184914 10.230861 -4.0575333 -3.4129286 2.6374886 -10.251247 1.7908304 9.106089 -5.1647615 -0.8016466 3.9018214 5.14657 -1.3134184 -9.465284 0.3604351 5.588605 -12.03025 7.3436995 0.0067875087 -7.5712595 -19.623333 15.983079 -1.3849735 4.2273464 -12.604174 -8.358056 -5.4337554 4.915018 6.5070515 -2.2011557 11.520182 3.5492632 12.211406 -6.047595 -1.5233053 0.5853852 -0.42514196 1.8184017 -2.262052 -7.134001 9.005365 3.530551 2.6584668 -1.7034132 12.465229 0.32112354 -15.867918 -0.24997705 10.346573 6.828622 0.87474704 1.8592924 2.699985 7.1679134 -10.003129 8.85546 3.8622053 -3.04009 18.558105 -12.124596 -5.0518184 5.9236155 13.323277 10.905482 13.9438925 5.3448668 -16.62448 -3.964921 6.433483 -27.352951 20.419176 10.620302 -15.285431 10.632081 2.3825593 1.2460319 -13.485051 19.894827 26.961922 5.9306393 7.5299444 -3.060107 19.561968 16.295877 -12.119693 0.91582996 4.7247987 5.162344 27.849216 -10.441822 -11.794834 22.374765 -18.358158 3.8406422 13.07712 5.579181 -10.735188 4.792954 -3.4179764 9.499266 23.798996 13.715886 25.457327 -5.8171496 -22.542667 2.044619 -10.908795 -2.0142288 8.902317 -2.4215007 35.2358 10.547848 -12.006792 1.3134462 11.074278 15.165428 8.557222 -3.9893503 -3.8488083 0.44749334 16.569407 14.2463 -6.9298434 -5.4946084 -13.106354 2.8230522 -12.77583 -1.2131122 3.6054559 -3.5527453 4.3740416 -9.915748 4.8137007 0.23181249 8.945996 9.544018 1.6556667 7.9711685 0.37066624 9.06491 0.9427276 2.9860148 3.9771218 2.621687 -0.2841675 -1.8871605 8.041905 17.02075 7.1842337 -3.0049353 -5.019189 1.3983107 -1.4926976 9.883821 1.0609105 -3.6401355 -9.011438 -8.004626 -6.872942 9.884828 -3.2568643 0.6598329 6.152627 -8.460324 -3.547214 -1.9129335 -0.014206022 11.809234 -8.86051 -12.460152 -13.427939 2.192239 5.3383727 5.815943 0.27737474 3.7228074 2.6001139 1.6789634 -3.6166313 2.0039165 16.955486 -0.20945626 -16.693195 -6.841935 -4.66657 -3.2244523 -0.36751458 -1.9435437 12.057973 3.8026085 2.499075 -9.090828 -2.5283315 -1.708802 5.235211 3.3825963 -7.793584 8.026739 9.083987 9.730396 1.0235615 -20.964296 -9.106127 4.1869025 -9.165337 -7.7272453 2.9605348 -2.2729821 5.236205 -5.656183 9.409991 4.030306 12.120142 -2.1748497 -1.0820495 0.45140085 1.5073907 0.19993834 18.949331 19.49887 -2.363058 -9.912927 9.093757 6.749142 0.80373317 -6.4806867 1.0599027 -1.2165042 13.917571 -10.295263 -6.9549136 -5.5611525 15.588808 5.097738 5.3516674 -5.8809104 21.801615 -1.8370755 6.557138 -18.227493 -1.4900023 -4.946011 9.468648 5.706428	Beta-D-Galp-(1->2)-alpha-D-Galp-(1->3)-beta-L-RhapO[CH2]5NH2 is a linear trisaccharide derivative consisting of beta-D-galactose, alpha-D-galactose and beta-L-rhamnose residues linked sequentially (1->2) and (1->3) with the rhamnose residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
439242	-1.4590538 9.600201 7.245371 -1.3395761 -0.20924038 -23.193304 1.4011316 -1.5819296 14.573855 4.704709 -0.5273663 -6.728813 -10.934512 9.602876 5.352354 -2.4653087 7.7730775 -8.602575 -28.711262 12.974729 -5.3879313 -18.23127 -12.990203 -5.4908943 -11.72817 4.030085 2.2331314 7.3922286 1.8691046 -7.053749 2.2105606 -2.3426952 3.9949534 10.370463 20.56228 -0.45601863 -5.8407927 11.762255 1.652307 -0.7785677 -13.832619 3.792716 -0.26155323 0.6835414 -3.7572503 0.8091425 -1.4020255 8.240262 -1.4327399 22.865776 7.4493103 -3.9982648 10.077923 0.30987817 15.098108 2.4980135 -5.3558702 11.1584 -3.7023976 -2.6488464 5.2817297 -9.388531 0.72585285 8.4856415 -5.4830523 -2.0400345 3.3803835 4.7911015 -1.577801 -10.201488 -0.05178724 5.678581 -9.535955 5.150838 2.2274628 -6.3986745 -15.791918 14.750827 -2.9750018 2.3529227 -7.5717535 -8.37363 -5.5589657 2.5268033 4.424259 -1.5910468 11.806239 3.225263 9.0502405 -4.2658863 0.4617619 -1.2631626 -0.56194353 1.7702321 -0.48046815 -4.0475082 10.055371 5.4342427 -1.0220858 -3.8117385 10.550608 -0.63409066 -15.621967 -0.13761017 10.84807 6.1128187 1.2782887 2.8877923 2.511918 5.235977 -7.530102 7.4172335 6.9327426 -4.16129 18.837177 -11.157277 -5.741726 3.6576967 11.90341 9.282893 11.230922 3.413583 -15.626246 -3.8603232 6.0325055 -22.673447 15.604818 9.3305645 -13.425199 10.157773 -1.5073521 4.883689 -12.842032 16.433508 26.47557 5.763447 7.983229 -2.8572283 18.317049 15.215556 -9.807877 1.6756278 5.492559 3.5316575 25.341286 -9.000262 -11.14286 18.11356 -14.263534 3.1720204 10.668175 5.072934 -12.118425 4.179102 -0.44122148 8.895842 20.583906 12.058806 21.906988 -5.558659 -18.89187 1.015022 -8.803692 -2.4324858 5.389367 -2.3419015 34.10747 7.331176 -10.934363 0.5131926 9.585549 12.889859 9.263664 -4.711958 -4.257289 1.8989519 14.920763 12.721807 -3.4658663 -0.34797376 -13.315477 1.4810262 -12.490709 0.67865604 2.549395 -3.6825995 5.007616 -9.043124 3.071726 -2.1540601 8.735024 6.9913187 1.9011803 7.213476 1.56317 9.539489 3.819589 1.0831249 2.536874 2.1552472 1.4061224 -0.34381074 6.644109 15.294863 6.6262865 -2.4200335 -2.1433182 0.07666272 0.3242128 10.143349 3.0189776 -2.1890612 -10.387638 -6.4344916 -5.855367 8.151088 -3.1770952 2.2408054 7.5852923 -7.1996703 -2.2705152 -3.5872993 -0.24230842 11.701506 -4.4245534 -12.059593 -11.479382 3.1241853 6.454986 4.0180655 1.8692453 2.080255 3.8943207 3.617097 -4.1096797 -0.52921647 13.4057455 0.67064816 -16.462477 -7.724269 -4.3823037 -3.4729028 -3.6727831 -0.9310922 10.603624 2.3396988 0.027324155 -7.66894 -2.4692106 -2.2210574 3.590245 3.928397 -8.189658 6.367212 9.552448 10.433379 -0.64622307 -16.7725 -8.491648 4.2700243 -10.049323 -6.5512085 4.150991 0.7267707 3.09511 -5.9292765 9.223619 3.9458117 8.822843 -2.752195 1.336361 1.9068911 -0.5784927 1.6651034 18.065948 19.016724 -0.4573968 -6.424894 6.869579 7.1247244 1.4722228 -4.579655 -0.024665132 -0.9942487 10.847325 -10.102811 -8.155423 -5.0754685 14.155103 5.591507 4.7187405 -6.9682565 22.547337 -0.44454172 4.446166 -17.119617 -1.5313233 -4.8458743 11.082003 6.082362	Raffinose is a trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a trisaccharide.
442437	-3.8853736 5.931929 -1.7969623 -2.7526078 0.59602326 -15.742248 -2.2291641 0.8545867 4.5862412 2.7680042 5.574653 -9.429663 -3.6114888 14.258605 9.152277 1.384149 7.6017423 -3.1401556 -21.590239 8.730897 -5.031649 -13.7078905 -3.4417913 -6.040119 -2.1329944 1.7061754 0.7862034 10.355646 -0.19901668 -3.9493482 1.6008914 -2.7243748 5.0072184 8.255119 8.237048 1.8542582 -0.9476664 5.768599 -0.26259807 -3.5314624 -7.514738 3.5776012 -0.70963323 -6.289442 1.2529695 -4.154678 6.6323686 -1.5970639 2.0885026 16.903156 7.906133 -1.7414382 7.304452 1.985586 5.902319 3.7751582 -10.514752 1.2237966 -3.9016805 -1.2187866 -1.7871784 -4.644284 -2.2339253 4.260234 -2.919051 -2.9678905 4.2738805 5.4195743 -2.2583506 0.3536849 3.6497478 0.7221605 -4.4471383 3.323834 -1.0800108 -8.209291 -14.329425 14.73476 8.2875395 7.5769534 -2.484725 -6.4043345 -1.6665922 0.44620466 2.799033 -2.8153174 3.166209 -3.5319107 12.276339 -5.6694713 -1.5525361 -5.5615034 -1.5173405 1.0756013 -0.08564134 0.5493734 5.064899 3.132023 -4.068789 -2.4523773 5.3946295 -9.433528 -13.739795 -0.9840003 11.40916 3.8503425 -2.0268478 -3.582039 2.092508 -0.4821927 -7.836186 0.68489045 0.4707212 -1.5523627 13.671847 -8.643441 0.5060628 -0.5870011 6.28143 9.279948 7.6296787 1.7120445 -9.509225 -4.410417 9.806947 -15.094119 11.072412 8.057907 -10.604587 5.663418 1.6174419 2.049793 -12.969938 4.9189267 19.276356 8.51479 1.4421196 -4.5949936 9.301211 13.25598 -6.2848663 -2.110713 -0.64531046 5.2096176 17.279766 -8.351884 -4.9669013 6.1942253 -12.887156 1.728613 11.533416 -0.9198947 -18.035572 4.7824507 -3.8406644 4.397417 14.681604 3.4247744 4.662482 -10.100452 -9.982287 1.9016563 -3.5626252 -3.0581326 9.117013 -3.5384955 22.68814 7.6272883 -7.5440702 -7.3845005 1.9138536 7.1544266 9.327278 -2.6726623 -0.039227117 -1.2435837 6.6699686 5.527575 -4.128862 5.2129903 -1.9791486 -1.0953662 -14.162887 -4.4658203 2.897051 -4.918867 -3.3848324 -1.0707836 0.883396 1.2697387 5.2261357 1.5915773 2.0302076 4.4042673 -6.254363 2.1078968 5.5511317 -2.8188632 -0.89254963 -0.22478713 3.3112895 -9.313399 4.781222 9.491122 1.7673956 -1.3962703 -2.9724383 -2.1411986 4.7464952 5.2390676 0.55989313 4.420773 -3.368203 -4.7118745 0.29838187 4.452978 -0.45088723 4.612357 0.08880605 -6.191331 2.028232 -9.811551 -4.380827 2.9044516 -7.4251814 -7.503875 0.68382764 -2.1297164 3.2649992 -3.2468288 6.4030414 9.104686 5.421928 -0.58094144 -5.9001756 0.109725 1.1351767 1.0573194 -5.2657886 -7.352761 -2.015424 -6.91293 -6.9162097 -0.04783041 5.921725 -0.76374394 2.2535696 -3.3180666 -2.2893133 -1.8646479 4.0385547 9.41458 -1.8242171 6.296573 -0.60938066 3.5532093 2.6262488 -12.159914 -2.2045708 -1.2622691 -4.230833 -7.086658 -4.2391706 2.2497346 -7.536636 -0.4281454 3.3378398 2.672347 4.6753955 4.7313294 3.7380621 -4.5129633 -0.370473 10.144143 13.855423 2.8216166 3.9345078 3.04803 5.4685698 2.1182482 -10.414229 -8.119752 -3.6772883 7.122369 10.182264 -9.83854 -1.0870777 -3.0565648 13.312543 3.9284687 -0.049906857 -2.6101065 13.915369 -1.7807289 2.8663075 -11.360586 3.8338256 -6.329957 5.1414385 5.5792856	Neoastilbin is a flavanone glycoside that is (-)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a monosaccharide derivative, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a (-)-taxifolin. It is an enantiomer of an astilbin.
86289176	3.8888168 3.9331799 2.459367 -8.821736 1.4254612 -4.864496 -3.349921 6.965926 -7.3020344 5.1008286 6.920159 -9.115565 2.3919692 -3.9588141 -2.4019456 -5.861111 -1.3046479 7.437437 -9.7333765 -1.5221738 -5.8918447 -3.7979214 0.0142878145 -16.010986 -2.755515 10.116513 1.1494803 10.813941 -6.7705135 -6.521428 0.19612232 -6.8568635 -0.71643245 6.9166255 8.896687 6.9225297 -5.731349 16.837187 -2.7837205 9.786177 -2.1563826 -12.204443 -0.26704913 -1.9698237 -11.694714 1.0502847 -3.2347727 3.297166 -1.5810006 6.4449105 8.754024 4.7314577 8.00137 7.6533685 5.0189924 -9.151312 1.6646378 -2.3109586 1.2081233 -3.636544 -1.6111488 -12.478156 -0.35426307 14.641 8.039816 0.5727873 -1.1036116 -1.9566242 4.737134 -4.6648636 0.7445599 -2.8876016 -5.31883 6.0325623 -3.0347168 0.86240655 -0.61461264 6.6481385 1.9094923 0.98705363 -7.6916533 -2.473235 0.92613876 8.616919 2.2040145 -0.09012755 2.6511915 3.6341 12.834163 -7.4683146 2.9816568 8.884047 7.6826015 -2.1815956 -0.047161043 -1.8075052 1.3399135 -0.09110124 6.2638865 8.967423 6.2737446 5.137478 -6.0917764 -0.83884084 -11.449586 7.2588396 2.318885 1.2102323 5.704839 10.405731 -5.573389 7.677101 -10.550882 -2.3616364 0.977258 -0.69078434 -1.7039521 4.301515 7.562508 11.863935 15.3231 3.7508364 -6.217493 -0.6155962 4.772364 -18.377445 7.591608 12.928067 0.9924858 7.708494 13.992261 -10.15275 -4.200324 3.8283672 7.613133 -3.517129 6.3553443 2.8347142 15.919402 -0.6020888 -7.87395 1.9418172 1.0963526 6.3566113 12.3804455 -18.177595 -6.0812507 12.7663 -9.725407 1.1345202 2.5982873 -0.62603515 -8.756061 2.9324844 -6.2245626 4.202655 6.1409545 11.77726 17.216642 -0.50598186 -12.695946 4.063894 -6.093793 -9.051089 9.664484 0.86897695 4.856104 12.073117 -5.393782 9.222083 4.37237 9.600073 -1.8993441 1.8304597 -2.450873 -0.6622134 15.232597 5.0700293 -13.736752 -14.862534 2.3199308 2.3376637 -5.0384817 1.5468364 8.740712 5.2266574 -3.4125414 0.64745414 6.3123627 11.474049 2.826105 15.722469 -3.9926474 -0.78011394 -1.5620178 2.853 1.6875818 8.443641 6.862174 1.8506515 -8.434758 -0.598535 4.2546086 3.9682453 1.7777606 -10.169071 1.3443824 -0.08757913 0.7378163 0.19374697 -6.1244364 -0.2981988 6.88089 -12.126697 2.023322 -3.6395109 -8.257429 -3.755021 9.986675 -4.4159327 -4.1561465 7.9179025 -6.8771753 5.7891684 -22.193459 3.0170393 -5.667754 -0.56810683 -8.284817 8.684989 0.011493109 2.014535 -6.484185 -5.314604 1.2934556 0.60583156 13.91531 -0.67420757 -4.7698717 0.85651386 -1.3075689 -4.1293645 3.4351034 -3.0761733 3.2962184 4.6865373 3.0305429 -1.9958967 -5.269577 10.303031 8.1371765 -1.64475 -1.9592111 3.098193 1.9998856 -3.8696237 8.473335 -8.866601 -8.906848 -6.542452 2.5996342 -7.0771856 -1.172535 -5.099076 5.853992 0.66534865 1.212828 -8.566068 9.664002 -3.6855192 -7.4075723 -4.4807696 2.8261778 4.174079 -0.8765599 13.521035 -3.7714977 -4.074933 8.127639 -6.3676667 -7.412471 -0.2684536 -4.4200273 -4.024951 10.194327 5.818231 2.242012 -1.7085178 7.783282 7.74904 10.594746 3.6852422 6.199349 0.22097069 4.3303022 -7.2364826 7.216518 -0.038899153 5.2618117 5.870215	(17Z)-hexacosenoate is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z)-hexacosenoic acid.
46878579	-0.00803151 2.596857 2.2573504 -7.4801326 0.032072842 -9.493399 -0.61645555 4.6289787 -3.5557697 3.0405216 4.621453 -6.087982 0.60519886 -6.4444356 -3.0464504 -5.723847 -2.3060093 -0.20746937 -5.015596 3.1995027 -8.308821 -6.3536835 -5.737976 -7.8838196 -1.640847 5.085875 5.692028 2.436265 -2.7616656 -6.993892 -1.4502015 -5.9734063 0.22658774 6.234135 3.1781948 2.8931484 -1.1106567 5.733507 1.3758564 10.080853 -3.8502045 -3.824441 -1.7033372 0.06515216 -8.272401 1.1307994 -0.9394873 3.1789076 -4.3814583 5.3483367 6.0188355 2.0498466 1.9610227 4.541301 4.802093 -1.2028089 4.2734847 0.26500526 -1.6470714 -1.5630088 0.97396183 -1.755585 5.2828827 1.9660698 -4.7253757 3.7854328 3.8055868 1.175201 1.2268028 0.7091503 1.593891 5.1145453 -7.1873827 -0.5175146 -4.485521 -0.6551779 -4.2666197 -2.5625644 -0.19087178 5.673707 -6.050714 -6.05324 -4.4003916 4.881021 4.9966984 -3.374971 0.83313787 5.9322934 1.0644935 2.9911597 -1.221378 2.953518 -2.0332808 4.54393 -2.889958 0.8659757 1.3921967 -2.0751798 -3.2326844 1.2197058 3.3744044 3.0525303 -4.160193 -3.318989 -1.1539565 -3.4976916 -0.65738624 -1.1818893 -0.44241667 5.586031 -3.6381328 -2.9575472 -5.048304 2.3078966 3.3211858 -2.2759438 3.2196865 2.3992987 2.3752568 4.471492 4.8867974 -1.8729585 -4.3293805 -0.93737257 1.5131422 -6.037324 8.062108 8.190758 0.86480546 2.4028232 8.750113 0.13096806 -5.1721015 5.9007263 4.6323237 -1.7091302 -1.0769246 -1.447392 11.978727 -0.53895557 -1.1800234 -3.1340554 3.9972546 7.479966 7.8136926 -7.6328444 -0.3512638 5.6490355 -5.4367986 0.85073996 1.3141696 1.8024061 -4.5134087 0.25912932 0.121809416 -0.711524 7.741134 3.718214 6.2387342 -1.9081945 -8.886437 0.48000932 -2.566094 -6.166164 2.8420703 -7.778317 7.466561 2.964083 -6.277961 1.8511819 -2.2042754 3.8549736 1.7118322 -0.25365275 0.8072811 -3.548058 9.774449 7.4838605 -6.4992495 -10.973281 7.0588174 -1.0160887 -3.364766 3.420717 4.7913036 1.2217773 -3.360181 0.96392757 3.5946562 5.486063 8.210576 8.095307 0.17977218 -3.4294193 -6.5329747 2.0186343 3.1324992 4.028564 2.373193 -0.7840365 -6.6098814 -2.5303118 2.8554764 5.345441 -2.0672379 -3.1206195 4.289568 3.853993 3.00044 4.9727345 0.38328132 0.23560101 0.0071477443 -1.5306485 3.8969572 2.5265465 -7.4762597 -1.6191293 3.4267912 0.987164 1.8297712 5.2957635 -4.3217735 2.6248293 -9.105872 0.19904041 -2.7614915 1.4339428 -7.0157022 4.964623 -1.9082481 1.8379872 -8.58346 -3.5322182 4.2035103 2.0519242 5.9790325 -1.0767314 -0.13001339 1.7572854 5.909318 1.3611068 -2.1292622 -1.884943 1.9729295 -4.5573773 -1.1342279 0.6797552 -4.7641735 3.7626965 8.024498 3.0948594 -0.69517154 4.9367304 -2.9461455 1.6998345 6.4202814 -6.399512 3.1619895 -2.1919713 1.4452502 -6.5240035 0.7250771 -0.9332935 2.5129974 1.6349125 3.8816273 4.520904 8.153554 -3.7564926 -3.8779054 1.9539514 5.5673122 4.652378 6.101773 -1.4611332 -0.45037103 -0.10389448 -3.9984589 -1.845011 -3.4858375 0.37282032 -2.8228528 -1.1987678 6.619881 -0.7785772 0.052864056 1.144694 3.6877196 -3.1073358 11.787536 -1.5816379 4.251656 -2.6487954 -2.0275176 -7.2212763 0.7358586 0.96113265 6.7257876 4.112985	Glutathione amide zwitterion is zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a glutathione amide.
70678753	-0.24824709 4.133216 -2.2596452 -0.719476 -0.46529767 -2.983823 -3.4453843 0.16876875 -1.1431922 0.80666035 1.8064845 -4.163118 0.96292186 6.7427745 1.800414 -0.1412833 2.9558423 2.2092736 -4.736632 2.7263796 -1.556475 -2.8006208 -0.38079926 -3.3868227 -0.9461915 0.5951308 -0.80393755 2.4946373 -1.6391351 -2.1400561 -0.21875305 -0.73564553 2.8807898 3.9301918 1.4965618 2.147823 -0.729115 0.86620194 -1.6153511 -0.8046272 -1.0646874 -0.2625414 1.1372294 -2.4557376 -0.4662536 -0.21644592 3.7851453 -0.5645041 0.26838878 1.2735202 2.5661864 -0.88487566 1.7679832 1.763607 -1.8846998 0.861186 -1.6598884 -1.99549 -1.8455256 -1.1743968 -1.669746 -1.0240874 -0.4422816 1.9993025 -0.94571316 -0.65426534 0.091265425 2.7107017 -2.6332762 0.4204912 1.152603 2.763736 -1.0708371 -2.7763257 -0.60029167 -3.5028925 -3.7490537 5.236083 5.607941 4.2344427 2.2731438 -3.3122022 0.16793959 2.1576166 0.3277307 0.7084618 2.1208618 -0.41195855 6.540431 -3.0077305 -1.622421 -2.357532 -1.0049323 0.24017029 -1.2941382 2.5793605 0.25288886 0.7610651 -3.7573724 0.68470246 0.49108857 -5.321868 -5.0973454 -1.4805193 3.7666786 0.05017648 0.7630598 -1.863045 0.1550462 2.0353208 -1.4563371 -2.08368 -2.3373463 -2.303037 4.4754615 -2.2632475 1.6283296 -1.4410851 0.72279984 4.915847 2.6980786 -1.7536036 -5.0831532 -1.0070117 5.2990546 -4.704511 5.1735535 2.5306706 0.77351403 3.6859388 2.2353165 -0.9073025 -5.5106773 0.09103814 7.694328 2.1932416 1.4962671 -1.5218898 3.021058 4.9375067 -3.129317 0.048474506 0.59926885 2.7515457 5.7074075 -2.602757 -2.3864398 2.884015 -4.259652 1.357208 3.9493973 -1.3153121 -8.374329 0.33795786 -1.9753519 -1.2131886 5.295851 1.2024006 1.2170005 -5.3461585 -0.3756728 0.61904705 -5.199932 -1.3112469 2.8390384 -2.2852564 6.420427 2.2681842 -0.26892138 -2.6785367 -1.9243808 0.91138595 4.871245 -2.3143644 1.3249807 -2.0415926 2.3777564 2.7551773 -1.8604869 2.9564948 1.8934904 -1.3193842 -4.1280317 -3.243895 3.3156257 -3.4585972 -2.3317122 3.0702963 0.25099134 -0.081267595 6.252083 1.4838369 0.8736578 -0.3204208 -3.9688745 -0.0422602 2.261998 -1.5912791 -1.6193293 -1.2888924 1.8832797 -5.5499926 2.4702086 2.0578315 0.18140772 0.5468475 0.29315895 -2.9283097 2.4771783 1.5812856 1.7364769 4.8076887 2.3652477 0.6547014 4.0777054 0.6713106 -0.6738175 1.613019 -0.9624284 -1.7475363 3.0527222 -5.578696 -2.6659768 -2.3874035 -4.684044 -2.6734817 3.0886881 -3.1901839 0.14400461 -3.7980993 1.3948016 3.939713 1.9795259 -1.7521906 -0.9039458 0.17548016 -1.032208 0.95425695 1.7732596 -0.85610753 1.2003517 -5.5272164 -2.9893801 0.502971 0.19952756 -1.5744158 2.3413625 1.2336525 -0.2677444 1.944699 3.733463 4.4859934 0.18500888 0.62464875 -2.2754176 -0.13839412 3.121025 -3.2943082 0.19272506 -5.07966 -0.99118197 -3.9731104 -5.0497046 2.1020334 -4.874525 -1.5251001 0.74597293 1.219872 1.7568356 2.1840415 0.95976204 0.032178745 -0.30184025 6.1873627 4.7115088 -1.51783 2.0796554 2.7336962 -1.1273713 -2.365595 -4.6182637 -3.8271785 -3.2562711 3.0826433 3.7874799 -3.4009469 0.82180583 1.1451985 3.42409 0.27854192 0.5789915 -0.035693653 4.8462334 -0.64317596 1.682037 -3.6188772 1.8414491 -0.70981866 1.7544311 2.0064442	7-hydroxy-5-hydroxymethyl-2H-benzo[1,4]thiazin-3-one is a benzothiazine that is 2H-1,4-benzothiazin-3(4H)-one substituted by a hydroxy and a hydroxymethyl group at positions 7 and 5 respectively. It is an antibacterial agent from Ampelomyces. It has a role as a metabolite and an antibacterial agent. It is a member of phenols, a member of benzyl alcohols, a lactam and a benzothiazine.
115116	3.0115566 4.85285 -2.443522 -1.67431 -1.9063828 -5.9719186 -5.5627894 0.28559595 0.7960088 4.717005 5.2899528 -5.396286 -0.11035167 11.154982 3.317728 1.3900362 7.595678 -0.3547697 -8.70414 5.5414658 -4.581928 -6.3625703 -4.3984876 -3.5124674 -3.5302265 1.5528452 0.098132975 10.722219 -0.41576874 -3.4619486 0.9279269 0.79932 1.4684727 4.5810537 6.139637 0.19547614 -0.28069597 3.1996715 -2.6684585 -1.2603369 -5.0780344 1.9576818 6.9511223 -2.5557423 0.8975494 -3.618653 4.250098 -2.5004144 -1.1430506 5.2297254 4.7419515 -2.9422653 3.6322849 -0.10035885 0.87960935 4.3882585 -3.1213894 1.9547604 -1.93429 0.85645187 1.0778004 -2.3948674 -3.837773 5.4337926 -1.9134517 -1.7878807 1.139765 3.9305775 0.1919834 -1.1334949 -1.5348699 2.841287 -1.8319118 -0.10436588 2.4717407 -5.655859 -4.7574077 8.467319 5.8840404 4.8989744 -0.79286003 -3.2694604 -0.14370333 4.0182014 1.1083064 -5.0519276 2.976524 -4.115429 10.356166 -4.9899106 2.7861562 -3.7076855 -3.1914523 1.3492975 -1.4819804 2.6000576 -0.28573745 0.89716166 -4.8703046 -1.7906914 0.4315575 -8.365391 -8.219745 -0.35459888 7.522835 2.5907457 -4.9181066 -6.1952353 -3.0584812 4.400771 -6.1073294 -0.18693647 3.6738183 -1.4144937 7.358654 -6.11226 1.3600309 -0.3563321 4.019452 6.1356883 2.2831683 1.456956 -4.8028274 -3.154237 8.307937 -8.3882885 7.3735256 4.3873444 -3.375077 5.204389 2.8215277 1.9416775 -8.545435 1.064012 8.804157 4.4149947 3.6843007 0.66131854 4.5982924 7.2088842 -4.4926915 -0.015767168 0.33811587 4.073553 3.8684387 -3.2541826 -4.4314203 2.97509 -5.124015 1.220344 1.9158938 -2.4882047 -8.453442 1.2432396 0.9314754 -1.107044 6.3579187 1.4161391 2.576812 -5.4230356 -4.7511206 1.2059875 -5.317368 -2.5441666 -4.1589723 -2.4874167 8.564275 2.5715823 -3.89994 -4.0710287 -1.4459873 1.7216333 3.4639091 -0.2427279 -1.0813671 -2.5874524 0.38330984 4.719681 -2.1849988 4.7489495 0.6569399 2.8306928 -7.5562778 -1.2630113 3.8278806 -1.934963 -2.6915092 -0.1758779 0.20139317 1.701716 5.8254724 2.3564987 3.2523112 -2.7595634 -1.4136978 1.178386 5.148499 -1.0744 0.5146972 2.0564485 4.1615376 -3.945568 4.0588923 4.3349113 3.3109748 3.4353356 0.99808145 -1.2870394 2.4492037 4.2968388 0.48133463 2.3666935 -1.8724997 -2.6118457 3.0684192 2.8549573 0.29937354 -1.5064403 -1.6820117 -1.1032103 3.792131 -8.0377865 -4.3061337 -0.24976662 -1.520473 -5.4100842 0.5526069 -1.446101 0.35011965 -0.14560989 1.6458323 2.5678928 4.927088 -0.6831303 -1.2324753 2.3101163 0.9586725 1.5446852 -0.04795931 -5.1739473 -3.9981933 -4.8126507 -4.8258247 1.9756045 -2.958035 -2.0201786 1.667519 2.9357965 -1.6363151 -3.357199 2.2194767 3.946945 -0.8170264 2.2137132 -1.218074 3.8996193 4.758772 -5.103708 0.41330916 -0.76484853 -4.6613636 -0.42505682 -4.7069206 1.2622017 -8.241194 -3.8822503 0.07440421 -1.5019403 2.9000907 1.8820728 0.180564 -1.9342976 -2.5095332 7.9998937 7.8800354 -2.6355503 0.74831504 0.69422 -1.2656554 -4.398412 -8.428319 -6.631076 -1.1670475 3.3782473 2.0106146 -7.2506332 -5.0935864 -1.5989772 8.180317 3.1286142 -0.6361689 -1.5440351 9.918903 0.39281756 -1.1912261 -7.588488 3.1442838 -3.4600787 1.3666482 4.934691	16alpha-hydroxyestrone is the 16alpha-hydroxy derivative of estrone; a minor estrogen metabolite. It has a role as a human metabolite and a mouse metabolite. It is a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from an estrone.
72158	1.535802 5.4427986 -2.669187 -2.788732 -1.9267569 -4.1216035 -5.716148 2.7680397 -5.2838693 2.8797548 5.3165364 -6.155364 -0.2009787 6.841614 1.1786406 -0.11459884 4.4440074 0.5975708 -6.328179 4.359502 -5.8577633 -0.4933717 -2.7941532 -5.3480253 -1.2547843 0.10544014 0.10267766 8.975221 -1.2477567 -2.843643 0.019403264 -0.16398288 2.1937845 4.1466446 3.1732242 1.6140501 1.720428 1.8154058 -0.7485909 1.5028446 -4.9477797 2.450318 5.2839417 -2.3839853 -1.7641547 -1.5078236 6.3794837 -2.739607 -2.840193 2.459867 5.9042645 0.5958303 0.8508948 1.9852504 -1.7246575 1.5564483 -1.0276715 -0.8396737 -3.7735345 -0.26182637 0.38020012 -1.5901343 -1.2808676 4.3411984 -2.528286 2.7991974 -0.07396041 2.2882695 0.33435315 0.29596987 -1.3203499 4.354903 -1.1822243 -0.88797873 -0.34779406 -2.90779 -2.6596806 7.9021583 4.87927 6.7724934 -1.409081 -3.3382473 -0.20153864 3.3248456 0.8336576 -5.0130963 0.78197265 -3.3396654 9.130303 -2.3109937 -0.1187283 -6.6937537 -2.3052185 3.082568 -0.643174 4.444117 -2.322624 -0.35439658 -6.9576397 0.0010162592 -1.432495 -5.4066515 -6.4198766 -2.200279 3.9497662 0.6789336 -3.827217 -4.033836 -1.3336502 2.1535888 -2.4675822 -4.376129 -1.4420011 -1.0225691 6.455779 -5.5956836 3.1792672 1.7705195 3.2033274 6.737927 -0.36859882 0.5740911 -5.2465935 -0.843046 6.7228518 -6.230148 5.629643 5.2955785 -0.1019671 1.5719864 5.168991 2.4549308 -9.893209 2.6633747 7.385001 2.9742367 -1.146417 -3.012447 2.4355948 4.383579 -2.4796636 -0.18147531 0.20194322 4.9493957 6.257534 -5.19072 -3.1600003 3.5478604 -4.0334983 2.9982228 3.635849 -3.2682772 -9.320656 2.3841662 0.70170647 -1.2881248 3.7243905 0.43597695 1.3847855 -6.257821 -2.2846255 -0.7564153 -5.084701 -4.2890263 -1.466037 -4.5363455 9.21043 3.6017003 -1.8151693 -4.026623 -4.528867 -0.9373627 5.161237 -1.2282002 0.41463324 -3.3844433 1.5349972 1.9220427 -6.5250387 -1.1339836 7.2555246 -0.7371848 -5.405282 0.87812465 4.856147 0.105339825 -3.479263 0.66779006 -2.1641946 1.6858643 7.649214 0.77380204 2.649567 -4.478157 -4.693569 -0.750931 3.192758 -0.59387547 -0.75572497 0.505804 3.0686154 -4.987461 2.103195 3.6282651 1.792737 3.3544788 1.3671645 -0.56297123 4.4284506 4.9849224 0.28741634 3.4310153 -0.85006964 1.4528204 5.8841405 1.5624557 -2.678788 -2.016263 -0.8529618 -0.9000225 3.76915 -6.3841205 -4.8838005 -4.2901573 -4.6044617 -0.81379056 1.9196193 -1.05983 -1.1662724 0.471161 -0.36135438 4.8100314 2.2816162 -0.646935 -0.6797631 1.7979256 -1.428382 0.9304048 1.4092772 -2.4927402 -2.1303844 -4.7750154 -3.4165144 1.7252183 -3.4405615 -2.058255 2.9488795 1.4004625 -5.287317 0.5303712 4.1892614 4.502812 3.8844888 0.5827813 -4.181915 2.3027678 4.2925067 -4.7445736 0.94163626 -4.549414 -3.2587996 -0.49309576 -5.4488144 2.9212377 -7.0896206 -1.3588051 -1.0829666 -1.1446495 3.809826 4.3152018 1.7552321 -2.3773477 -0.30663165 7.679502 10.022449 -5.2981315 0.2914132 1.7520229 -2.455827 -4.1614156 -8.380044 -7.848342 -3.8728933 4.6954756 2.4148479 -4.9735317 1.0520008 -2.799939 5.122152 0.7592536 2.6555297 0.85275114 6.6305676 -2.3458881 0.114151895 -5.06324 0.5533798 -1.4873885 -0.15263593 5.237599	2-(4-cyclohexyl-1-naphthyl)propanoic acid is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It derives from a propionic acid.
25244536	0.16840982 1.9729593 1.1572583 -0.9829592 -1.2251624 -2.9902349 0.2729145 1.7282717 -1.8121341 2.830289 2.2732906 -2.6399148 0.49898094 -1.1917318 -0.6884836 -2.4926298 -0.48238236 -0.26829344 -2.9574065 1.4325333 -3.3167572 -2.393695 -2.014873 -3.0072489 -1.5355066 2.2822673 0.8111911 1.345678 -2.1268039 -2.639844 -3.015047 -2.2229145 0.85678667 2.457947 1.1801267 1.1792926 -1.3666378 2.7764812 1.2945149 4.7600946 -1.8215697 -1.088682 -0.8151465 0.95374 -2.6237233 1.0566871 0.49213424 -0.32152528 -3.133813 -0.08487576 3.4996295 0.43051147 1.951538 2.4812458 3.0068064 0.7448418 0.80089706 -0.7147601 -1.1324694 -0.5305913 0.8177941 -0.91172904 0.41816092 -0.14613281 -1.7399096 2.029054 1.303751 0.64637786 0.6606195 -0.119667344 1.8843365 2.0153482 -3.483611 -0.8604402 -1.9673437 -2.0432894 -2.2534838 -1.7211131 0.6692445 1.0918943 -1.631256 -3.1462286 -1.2619631 1.1652242 1.4169505 -1.1088836 -0.35826886 3.0281477 -0.2726624 1.4821465 -0.8512064 1.1366059 -0.66502625 2.174479 -2.4536324 0.30128616 2.7636626 -1.9222001 -1.2133962 -0.0419249 2.1499462 -0.04110548 -1.4412198 -0.8327502 -1.8114926 -1.2471343 -0.07476809 -0.94791615 1.1953878 2.4586859 -1.3622957 0.0654341 -1.811264 0.3064022 0.6396053 1.0568725 1.5248073 -0.8144912 1.3224207 1.0625798 2.1696804 -1.8382609 -2.4237378 -2.2287164 -0.11604495 -1.5436298 3.485936 2.0337274 0.35072285 1.0351092 2.2950218 -1.2242092 -1.482973 1.4987054 1.1785287 0.6524472 1.2990994 -0.7952308 3.8322546 -0.31642663 -0.25831908 -0.21817908 0.908518 3.6423914 4.15441 -2.0788474 -0.12610415 2.3413577 -0.07967502 0.08198581 0.10025513 -0.35453254 -1.9301436 -1.6512338 0.39445373 0.8171768 2.872326 0.57671964 1.9482193 0.40439188 -3.0954056 1.889096 -0.85422033 -1.5415112 1.4441272 -3.4012299 2.708099 1.9394822 -2.1135926 0.36993307 -0.27254367 1.2498381 1.4671822 -0.3766778 1.7609895 -1.1863465 3.5541265 2.423947 0.53894734 -3.117725 2.0607638 0.42731953 -1.7969022 -0.9174517 0.9685732 -0.26695496 -3.5837812 0.64556736 2.445415 0.9877195 4.369692 3.8294067 1.1769269 -0.72147 -3.6061654 0.9082359 1.2495747 1.2628918 0.5835042 -1.5999094 -4.4821496 -1.5488886 1.3645558 2.922776 -0.93046325 -1.2932327 1.0861137 0.44953164 2.5810773 2.4023955 -0.8721777 1.5860939 0.90918994 0.1873611 2.936783 -0.21652363 -2.7716262 -0.5589164 1.9865553 0.095694594 0.36043912 1.0880852 -2.4219432 1.4489666 -4.3329043 -0.9029526 0.90102065 -0.5046873 -1.9319956 0.663496 -0.44198328 2.9396095 -1.9035184 -1.5848926 1.4883826 0.58787096 2.1255305 -1.5650105 -0.1524361 -0.08945165 2.1834345 -0.42348835 -0.781556 -1.2983352 0.35679978 -2.1013546 1.0635467 0.8112835 -1.4348819 0.6148032 1.9214263 1.9190269 -0.507416 2.182647 -1.3914325 0.8223688 2.5521507 -2.904933 0.91025573 -1.7574679 0.88043284 -2.8862529 -0.19729494 -1.4711158 -0.12620673 0.3455172 1.2522548 1.3126508 2.2065544 -0.7442917 -1.140819 1.7629619 3.395943 3.4033635 2.0018182 -0.7207477 1.1048553 -0.5910244 -0.76500237 -1.0253786 -1.8616593 -0.86922276 -1.9698051 -1.3208917 2.4736414 -0.6495475 1.0534214 0.512093 0.7785082 0.06852034 5.728498 -0.3240177 0.7291535 -1.4219315 0.38650408 -1.2662762 -0.035665795 1.0722874 2.9711826 0.589407	3-sulfinatopyruvate(2-) is a 2-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinylpyruvic acid. Major microspecies at pH 7.3. It is an organosulfinate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-sulfinylpyruvic acid.
1550976	-0.115357876 0.75843394 0.27230406 -2.566094 -0.9238279 -3.0527744 -0.095841706 1.3884566 -0.4929176 1.4720746 1.600472 -0.98686266 0.30824092 -2.1954134 -0.5656393 -2.4243813 0.055345684 -0.99293625 -2.111266 1.3785561 -2.36637 -3.2981048 -2.1130004 -3.0307646 -0.609517 0.9505671 2.7593029 1.6190985 -0.52838665 -3.2334275 -0.909155 -2.278269 0.50185627 2.264396 1.088364 1.9837267 0.51804286 2.814893 0.7761341 3.594439 -1.3726085 0.25337857 0.26434737 -0.20508322 -2.1162722 0.6743262 0.06616241 0.3203039 -0.90190077 1.8600733 2.716783 0.18733375 1.6864575 2.5385559 2.4893928 -0.36129695 1.8462138 0.030206695 -0.6723398 -0.8340017 0.9936337 -0.4695418 1.3495357 0.58189577 -1.5490278 1.2029747 1.8337798 -0.1534976 0.86417466 -0.034234375 1.4065315 1.4878436 -3.2802258 -0.26691556 -2.0071685 -0.68555427 -2.4056075 -0.7741566 0.23727539 0.73215854 -2.3858814 -3.0648944 -1.6665009 1.2557483 1.7549126 -1.5784153 -0.7315385 1.6032226 0.49869967 0.340886 -0.9715647 1.1687609 -0.14476487 2.3465307 -0.7299789 0.31972432 1.578282 -0.8388419 -0.4804404 -0.65976983 1.7453706 -0.30083692 -1.8263828 -1.4506099 -1.2797625 -0.68275726 -1.572233 -1.3788484 0.23695856 1.912986 -1.9175922 -0.3523757 -2.1966786 0.11524236 1.5189893 -1.240085 1.1340363 1.0192366 0.29043683 1.9994262 1.898238 -0.7040663 -0.5495344 -0.84867895 0.40120232 -2.2580733 2.8632674 2.4839735 -0.50937325 1.6851045 2.0006022 0.61514515 -2.6888201 2.208492 2.0306084 0.08967084 0.040025033 -0.4391516 5.9212456 1.2751453 -0.28888133 -1.2253834 0.0033631325 2.8338718 2.8701625 -3.9441435 -0.13393916 2.1489427 -1.3723592 0.050041042 0.28407547 0.16978408 -2.253529 0.39420503 0.44759658 -0.5211073 3.1623144 1.3769472 2.663026 -0.7488396 -4.5742693 0.49906534 -1.1644508 -2.1143706 0.9579941 -2.8010764 2.2178776 1.7509136 -3.2367017 0.98069924 0.015944034 1.4172169 1.4815241 1.0419971 0.31030986 -1.0301213 3.301893 3.737072 -1.2238779 -2.8134174 2.0882363 -0.18140098 -1.7020242 1.6257586 0.90983015 0.33467785 -1.6583937 0.83247256 0.5629962 1.5181322 2.4292564 2.1918921 0.5290922 -0.3336086 -1.5828093 0.48639846 1.8010542 1.266356 0.55667585 -0.7770359 -2.5859673 -0.60903525 0.717707 2.752211 -1.245981 -0.6180258 1.6319779 1.3498709 1.006941 1.6813738 -0.30109692 -0.13686809 -0.1065079 -1.010323 1.5593971 0.39504242 -2.5043826 -1.4580224 0.8073566 1.0333622 0.42404225 2.2308977 -2.122803 1.7091137 -1.9454845 0.18349579 0.35900933 1.7948467 -2.341503 0.677556 -0.87873256 0.56126976 -2.79311 -1.5102773 1.5018651 0.83648914 1.3130639 -0.81207776 -0.77311563 0.13927731 2.2498398 1.0177419 -0.59503186 -0.80282325 0.957938 -1.4982617 0.22381201 0.7089587 -1.3883936 0.2671559 3.1508322 0.96462727 -0.21764699 0.94455266 -1.1709464 -0.1087947 2.2126415 -1.1291864 0.5288828 -1.1924078 1.0748905 -2.7474527 0.021621287 -0.4959869 -0.5943443 0.9700762 0.18815161 1.3752229 2.3589222 -1.6447641 -1.0933757 0.6781529 3.109576 3.0567 1.7727398 -0.6006007 0.06108056 -0.17983195 -0.85012317 0.2862202 -2.2859566 0.8685859 0.35190135 -0.6500473 2.2499957 -0.9029494 0.58021826 0.17856891 1.6604464 -0.98900783 4.977571 -0.6425342 2.448918 -0.8460103 -0.7159618 -3.6283956 -0.33320802 0.40607452 2.911463 1.4035239	N-acetylglycinate is an N-acylglycinate arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-acetylglycine.
9821849	4.259876 5.716569 -3.000103 -3.4706142 -3.0773315 -8.255222 -12.33369 -0.03691966 2.1522875 9.924409 6.3316107 -4.5716224 0.6557439 13.485664 5.749119 1.0881761 8.954379 -2.1073012 -9.350577 7.313169 -6.7696705 -8.457094 -9.002519 -1.8657625 -8.274874 0.5297464 -1.038415 15.774987 -2.1348588 -7.5219727 0.6443662 2.1051188 -0.22337136 4.7528987 8.4019575 0.6816523 0.27254763 4.893867 -4.7799397 -0.3927513 -5.773015 6.1681514 14.78695 -0.7124933 0.07142037 -6.25502 6.1777754 -4.4518633 -2.5256155 5.954531 8.339381 -6.322596 8.024396 -1.7219564 1.458905 6.1782613 -0.6426469 3.9306252 -3.8239238 0.79664 6.4640017 -6.4425855 -4.5592103 10.517073 -5.0557547 -1.341639 0.4210017 1.8802898 1.8692391 -0.62244266 -4.106582 4.621752 -4.9180617 -1.0695144 3.4161701 -4.4814973 -4.8329654 10.057734 4.91933 7.2473044 -1.996063 -2.0549169 2.271999 6.930594 1.5042217 -7.173142 4.9134235 -5.614768 14.078399 -5.517 0.9248178 -4.3967123 -3.1524713 3.2557232 -1.3902402 4.2450323 -1.8604759 1.235897 -6.5004063 -2.9354632 -2.5049365 -11.114306 -8.327508 -1.6075627 5.3333793 3.9228332 -7.0875945 -12.0025425 -4.650116 6.738157 -8.732919 -0.053833596 2.51528 -1.4193172 8.454606 -5.941044 1.9732298 0.9039221 5.931271 7.866608 3.342324 1.4904592 -3.6006482 -3.2201438 11.143655 -12.837916 10.860939 5.597905 -2.8847837 8.340938 5.3470154 3.1230485 -10.821645 2.6969523 10.517985 5.253465 2.7285378 0.6261982 7.309283 9.697142 -5.2096553 1.4490623 0.19045994 5.491959 4.408239 -10.33881 -4.212942 3.696002 -7.7314997 2.1385214 1.0232787 -4.9398465 -9.489298 1.6542637 3.8644168 -1.5854518 5.714625 4.466222 6.4519205 -6.4133286 -6.5762253 2.0154474 -7.7904415 -4.7282834 -8.7766075 -3.4159946 9.852763 2.513026 -6.0433955 -3.0769358 0.92550963 2.3429587 3.5714936 2.4411693 -0.119773075 -3.968007 0.16535407 7.485406 -2.6698189 2.884394 -0.13212293 6.0178204 -9.007616 -2.9022975 7.314171 -0.8579191 -6.3767505 2.0491877 0.11919211 1.9716178 11.058068 5.177212 4.9133773 -5.1790485 0.81068444 -0.89565724 7.434768 -1.1848959 1.2647775 2.6229026 4.5028076 -6.1456504 7.0226426 8.269782 3.8065577 8.396216 3.3210542 -0.29356915 5.1052194 7.8033943 0.10098098 1.0871506 -4.3013635 -3.9182568 3.4589942 4.433256 0.38481706 -2.3059936 -1.9559343 0.13339463 6.6239686 -9.217836 -6.969909 -1.1855133 -0.16254361 -6.6261373 0.27047333 0.18059072 2.9495103 3.8001852 -1.142904 2.772779 7.627899 -4.425819 1.8526697 5.5831137 2.3308852 1.1887773 0.40111002 -7.9166994 -5.122472 -3.0882204 -5.4098215 1.9600561 -4.659223 -2.1961842 2.775262 5.5446515 -3.342683 -5.865293 1.6092354 4.1776743 -0.46209753 -0.41734022 -1.3781389 7.281982 6.738444 -5.979775 2.5617535 -0.3243618 -7.1143136 2.2518334 -6.984854 0.48715547 -9.406302 -5.96735 -1.2804829 -2.4780679 4.140238 0.7959724 -0.5035652 -1.1002239 -3.1961136 12.49415 9.933535 -6.150321 -0.3700313 -0.25374827 -1.8866757 -5.839535 -11.405831 -5.8584595 -0.89471793 4.940399 1.834249 -9.22406 -7.338277 -1.7936268 8.765289 3.2979536 4.3314195 0.96117735 12.988107 -0.098060526 -2.7160666 -10.918259 1.9142089 -2.8591745 1.3781314 5.85381	Abiraterone acetate is a sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has a role as a prodrug, an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a sterol ester and a member of pyridines. It derives from an abiraterone.
10871590	-1.8619365 6.6257277 4.1607985 -0.17200649 0.3072478 -16.9613 1.3838985 -0.9587352 10.265431 3.2160244 -1.5298972 -5.2060213 -8.938187 7.279412 4.303343 -2.046722 4.536753 -6.730452 -20.44531 9.359553 -4.310849 -11.893546 -8.839871 -3.956676 -8.005116 2.254352 1.4025432 4.150985 1.8300245 -4.4102902 1.6096566 -1.0207949 3.0688496 7.464824 14.9651375 -0.20540981 -4.0540557 7.511908 2.0079103 -0.175991 -10.220951 2.2718353 -1.5881753 1.431474 -2.4476259 1.2140735 -0.5097893 5.9930034 -0.70145965 17.634624 5.3451295 -2.391982 7.545639 -0.074615575 11.781975 0.5827099 -3.2090244 7.4340534 -2.4759672 -1.5753939 2.814829 -6.4024005 0.6087975 3.9607713 -4.4622903 -0.8398999 2.3873818 3.7061393 -1.865541 -7.355937 0.7585126 4.503911 -6.5083513 3.594587 0.8721587 -5.4495797 -12.537196 9.982393 -1.9055805 1.2743831 -5.785435 -6.2440147 -4.3004994 2.0140831 3.820345 -0.97143555 8.408208 1.8120627 5.3888845 -3.2554464 -0.29378474 -1.1415484 -0.49015355 1.2980261 -0.24174973 -4.2765594 6.743124 3.9432921 -0.13975155 -3.0092769 7.304933 -0.3774385 -11.239567 -0.20464355 8.008068 4.10525 -0.088651165 2.9590573 1.8351729 2.4161515 -5.712571 5.0585184 5.060071 -2.7320414 12.358153 -8.29111 -3.8291597 3.761562 8.43856 6.4642653 8.319114 2.3963282 -10.538021 -2.7902832 3.7256072 -15.471335 11.836499 6.3519297 -10.887108 6.382564 -0.71939874 3.2092192 -8.865875 11.686415 18.192307 3.9438708 5.406157 -2.781993 11.878258 11.026808 -7.5166903 0.6566113 4.0457926 2.783491 18.34054 -5.004937 -7.497043 12.666913 -10.6559105 2.6999617 8.410317 3.0563402 -8.1115675 2.906859 -0.52597415 5.592955 14.8466625 7.800834 15.376414 -3.9182453 -14.06686 1.3883779 -6.0774035 -0.93116146 4.6659393 -2.00234 23.788229 5.412147 -7.0411763 -0.14603668 6.2170033 9.111576 6.705703 -2.7375593 -2.4849913 1.7006384 9.649293 9.175591 -1.9841021 -0.38996696 -9.262002 1.4523017 -8.28955 -0.06524578 1.0800539 -3.764342 4.045346 -7.497897 2.0563142 -1.184315 5.507556 4.6842637 1.3848293 5.680669 0.01438199 7.0642805 1.3049376 1.0300105 1.4329506 1.4610875 1.5974995 -0.5005601 4.849938 10.577137 4.36758 -0.9620817 -2.9572406 0.5588475 0.016509738 7.0920525 2.2926066 -1.1887981 -7.066721 -3.291377 -4.434589 6.1993356 -1.741936 1.2395333 4.1683645 -5.9942403 -2.2011225 -2.2618246 0.3590635 7.88269 -2.5726714 -8.581153 -8.012828 1.6243412 4.49985 2.6668465 0.72055477 1.7254299 2.8823528 2.645787 -2.5734673 0.4539534 9.701595 -0.12034759 -10.887363 -4.982137 -3.927518 -2.79325 -1.7352145 -0.9453843 7.4737873 2.8763309 0.72958726 -5.5217767 -1.7438712 -1.56428 2.9427946 2.84634 -5.9699764 4.727578 6.8786287 7.5896297 -0.091246046 -12.215892 -6.042897 2.9685059 -6.6504354 -4.7950535 2.8057299 0.23601064 1.3615206 -3.5137243 7.022341 3.1833 7.4657598 -0.9098135 0.63069344 0.86101043 0.118114024 0.68770236 12.655226 13.065828 -0.5036948 -5.4931073 5.5431776 4.8640065 1.2882638 -2.96509 1.3249664 -0.8436138 8.196577 -7.094794 -5.395476 -3.9744766 10.368702 3.7091389 2.742049 -4.158952 14.351568 -0.98687404 3.599179 -11.191531 -1.0897453 -3.277731 7.066002 3.385039	Alpha,beta-trehalose is a trehalose in which one of the glucose residues has alpha-configuration at the anomeric carbon, while the other has alpha-configuration. It is a trehalose, an alpha-D-glucoside and a beta-D-glucoside.
126456507	0.23309642 2.75394 1.7821745 -2.434021 -2.9475977 -4.9458885 -0.11216399 1.2173469 -0.62141937 1.5388048 2.4012177 -2.4206014 -0.2715895 -1.2680967 -1.3032908 -1.1131713 -0.5633056 -0.10770267 -3.7196002 1.3649434 -3.1691575 -4.02528 -2.122984 -3.0814602 -1.9010391 1.0602701 1.648634 2.1971586 -1.2948469 -2.8026571 -1.139096 -3.033437 0.1466513 2.0198166 1.9806424 2.7066634 -0.97375774 2.6083057 -0.57262856 4.547247 -2.357962 -0.45919394 0.49629852 -0.43428895 -1.6410303 1.459107 0.2960378 1.2069725 -1.8224126 1.811692 3.4678564 0.6421491 0.914135 1.6025093 2.318304 0.5260471 1.1783301 0.46373433 -0.8240352 -0.63218075 -0.054149903 -1.6914052 0.7749901 1.449733 -1.4948975 1.1668153 2.245598 0.16702862 0.63340074 0.4553771 1.5984589 2.9225845 -1.8608997 -0.4254557 -2.0425746 -1.2057886 -1.7470881 -0.030054502 -0.6064953 1.3627304 -2.277401 -3.1169758 -0.84866256 0.61773 1.627219 -2.252337 0.47934455 2.649214 1.5068628 0.9800832 -0.30945224 -0.436818 -0.45194423 1.5289642 -0.84423447 1.9405018 1.2117636 -0.55518866 -1.965015 -0.2243142 2.0586016 -0.2579584 -2.7637324 -2.732947 -0.98527926 -1.5552695 -1.9081824 0.6944093 -0.04627495 1.5155374 -0.4497248 -2.1859882 -1.1613916 0.06809939 2.4808109 -0.742715 -0.10731667 0.5825314 1.3828278 1.5161264 1.3665962 -0.108537555 -2.8150842 -0.81140625 -0.11666061 -1.4975339 3.0318248 4.1064763 -0.3605798 0.6499218 2.1607225 0.9674725 -3.4139824 1.9430599 3.4139245 0.78884774 0.6741242 -0.030493513 5.7174444 0.034031063 -1.0423181 -0.22355458 -0.1014567 2.9285114 4.1665225 -4.2442737 -0.81317836 2.126972 0.07950715 0.9083935 0.27938548 0.57666725 -3.2067745 -0.6444756 1.3040183 0.96008116 4.249501 1.699788 2.2713814 -0.3014053 -3.599721 1.0743285 -0.5118648 -2.8778062 -0.060378794 -2.831291 4.2607293 0.9161594 -2.6390817 1.0503744 -0.3187881 2.2880285 1.2754893 -0.5062045 -0.6195514 -0.68410844 3.9584117 3.8793664 -0.9355972 -3.4090054 1.0886775 -0.69471467 -3.3801274 1.5478218 0.49769098 -0.48156607 -0.95491964 0.89780784 1.3751236 1.2313548 2.3465645 3.5365431 1.4472879 -0.6558645 -1.5338103 1.1480365 2.7498434 1.1378502 -0.62934417 -0.9078082 -2.6272786 0.20438653 1.6021093 2.5914023 0.48290396 -0.59572464 1.3423148 1.0084227 1.9730158 2.2095256 1.0509485 -0.68933886 -0.28724834 -0.33553708 1.7221812 0.20648229 -2.6414115 -0.56633574 2.3855245 0.25723097 0.0024756715 1.593832 -1.7301003 2.0659995 -3.8771746 -0.4249045 -0.50129116 1.6678118 -2.478959 1.0757854 0.29618752 1.5509061 -2.1235561 -0.26584223 1.168506 -1.0724069 1.5825585 -1.2100393 -1.4599226 -0.84764713 0.9292741 0.31074238 -0.9549421 -0.42185086 2.2725425 -1.6286438 -1.0271646 1.0766789 -1.4862984 0.5442561 3.3935196 1.3247882 -0.9327708 1.6876404 -0.5060714 -0.6804176 1.4173334 -1.7040464 0.44381374 0.21173689 0.5355575 -3.0541508 0.73500186 -0.4321996 0.027956903 0.68767834 1.3417497 0.12696815 2.2059648 -2.9029129 -0.13630113 0.9986522 0.5375618 1.8398309 3.8559752 2.1563253 0.24987726 -2.1686966 -1.1179014 0.0006008148 -1.3925859 0.18083587 -0.96773213 -0.48945302 2.9622822 -1.10654 -0.4001924 0.3121932 2.1203923 0.70241797 4.406526 -0.313825 3.3137085 -2.5871015 -0.6908244 -3.19602 -0.86302555 -0.028502584 3.5388613 1.6832857	(S)-2,4-dihydroxy-3-oxobutanoate is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2,4-dihydroxy-3-oxobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (R)-2,4-dihydroxy-3-oxobutanoate.
71296230	4.5610776 14.623054 5.3024893 -11.994706 4.217722 -20.07535 -3.0966067 10.5163145 -1.9471488 6.948246 9.725802 -16.480082 -2.3870604 -1.5152137 -1.781348 -6.674208 1.2948327 7.1737013 -27.996035 4.717817 -13.123534 -12.863255 -3.2833962 -23.7673 -9.99683 14.207027 1.3877634 17.123003 -9.579393 -11.8621235 2.2659457 -8.380767 -0.7191268 14.4872465 20.899282 9.16129 -9.850669 28.688568 -2.2485728 12.144594 -11.593847 -13.172864 -3.91324 -6.968311 -21.108313 -0.3429122 -4.4222236 9.392192 -2.2950537 20.49584 18.187487 5.7215753 14.16778 9.658338 17.450272 -13.046582 1.0745379 1.0772376 -3.002734 -6.78431 -0.8852914 -23.140223 3.9601283 25.752317 6.71857 1.7485396 0.5543955 -0.48087573 7.302668 -5.8429875 -0.39305228 0.24031302 -14.587321 13.972155 -3.1786213 -1.4005766 -11.023143 16.360186 2.273267 4.6311364 -15.064471 -8.137326 -2.176376 12.71192 4.9244914 -0.63211834 12.845504 8.241475 24.95374 -13.151636 4.5024686 9.509538 10.122453 -0.6688801 0.086424015 -3.2033262 11.10487 -0.6157765 12.21008 10.936631 15.282263 9.218196 -15.514559 -1.8468348 -12.308259 9.03411 4.2728515 2.7617173 6.995331 18.895515 -11.98593 11.314751 -12.03298 -2.6978097 9.399427 -4.392338 -4.862234 8.539148 16.131582 18.107168 24.770561 6.8460474 -20.65385 -3.4904685 8.977279 -33.778084 20.966284 23.555891 -2.3860195 16.924942 20.12425 -9.005503 -12.761028 14.909569 24.779528 -2.1639023 12.129836 4.0896053 30.504019 6.7242355 -14.89849 1.9890338 0.90045786 9.007518 30.591143 -29.232613 -12.223597 27.364124 -20.746994 4.604934 13.000364 2.8382797 -17.759304 5.7922993 -10.176712 10.329846 21.699444 24.24295 35.540867 -5.112075 -26.122444 4.7820415 -16.277126 -12.917255 15.245238 -0.49377716 26.01283 19.28944 -14.921809 12.37667 13.824502 21.816994 0.95520306 1.1312466 -5.4391932 -1.1522787 30.094414 13.914289 -21.88877 -21.566515 -2.6716268 2.6442356 -13.238663 2.7484033 13.482832 5.915816 0.04793375 -2.177637 10.017485 13.872955 7.62692 26.76999 -1.9178212 0.68982875 -1.3647029 5.2465816 3.8059802 13.46167 7.1769 3.1098669 -13.889782 -3.0334787 9.906566 12.960007 6.6012783 -11.46759 1.036894 2.1327538 1.7252021 8.375431 -6.438262 -2.485084 5.5601554 -15.92776 -2.7263498 2.5778995 -14.160278 -1.3883781 21.217632 -8.661186 -8.142494 7.4991913 -10.254402 13.449527 -33.215683 -2.067062 -13.2633095 2.2266245 -9.025224 12.789301 2.769156 6.3336315 -10.291167 -7.8752027 -0.19339609 2.169734 27.840115 -0.037459288 -13.002437 -0.19868037 -3.3985496 -5.6369853 5.0931187 -5.3222327 11.14931 5.593922 4.061713 -7.674547 -6.4406357 11.074119 11.760724 -1.222157 -5.50224 5.049717 6.797821 0.69725645 9.094243 -21.666191 -14.257715 -3.9193928 -0.38400236 -12.115414 1.2914575 -8.279716 13.398859 -2.4624493 3.6532228 -10.388202 16.50025 -7.244662 -9.323284 -5.036293 4.494388 2.601168 10.0635195 28.216751 -9.479949 -15.165625 16.104818 -4.0524273 -5.7013206 -5.915172 -6.738762 -5.4274664 19.53062 2.793622 2.044659 -7.182352 14.59432 9.607335 16.280697 0.3319684 19.544195 -1.7336278 8.559268 -19.969944 7.8622823 -2.9006257 12.154016 11.783067	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
3702659	-1.0956738 3.2240324 -0.008029632 -1.600659 0.77712077 -4.900851 -3.6594326 2.7551906 -2.7427163 1.4101586 1.7615196 -2.579866 1.6118838 3.2722151 1.7618464 -2.5983655 1.7555327 2.160027 -5.000585 2.8634212 -4.0086126 -2.0752044 -0.75887996 -5.2050977 -0.25466567 0.68036866 0.35647538 4.756205 -2.4262445 -3.2144265 -3.3490477 -2.6705403 2.0788374 1.6628528 1.0641619 2.654734 1.4287461 4.177063 -1.2279521 3.2826436 -1.4924595 -0.61359507 1.9111238 -1.8523225 -3.0968325 -0.79832363 3.4739003 -0.5557484 -1.0596092 1.7146666 4.1076064 0.885069 3.2109287 2.973143 -0.73072976 -2.485685 -0.7467002 -4.4754524 -3.1353009 -0.42040825 -1.4241452 -0.4991718 -0.28408712 1.4554873 -0.5411897 1.876182 -2.082781 -0.3640458 0.9353258 -0.15486696 0.24231389 3.1017976 -2.0375464 -0.58427674 -1.9787462 -0.7854675 -2.7327254 2.2500763 2.2480943 5.120646 1.170582 -2.0805945 0.534706 0.83478576 -1.9293199 0.056287415 1.9962646 -0.00530684 2.508885 -0.5541431 -0.9102298 0.31642205 -0.19536617 0.6630339 -0.26433134 0.7275416 -0.6083292 0.034455948 -4.466459 -0.36017 -1.3419926 -1.149198 -3.9060886 -2.8589118 0.6038193 0.32218045 2.287664 -4.2341833 1.1506561 1.8063284 -0.23471566 -3.2748392 -4.320491 -0.77783334 4.093444 -3.1226876 4.7811546 0.42604557 1.3655653 5.1360784 3.258557 -0.97439986 -4.503158 -0.4919688 4.400066 -5.2470636 2.7297223 3.8406882 1.7244302 2.319606 6.341715 -1.7565331 -4.8923497 1.3281901 5.082863 1.9673935 -0.8645522 -4.406248 3.840724 4.5345697 -3.1090713 0.32052183 0.35144123 4.385586 7.2073245 -5.330368 -0.4480915 1.396829 -4.7932243 2.858253 4.908328 -1.2880218 -9.1910305 -0.06169732 -1.3285402 -0.17673305 3.9929612 0.62892556 3.0984733 -4.7636285 -3.0216951 1.8786274 -1.8690822 -4.7460904 3.6017835 -3.9921281 4.1939783 2.7705493 -1.9746604 -0.024932846 -1.4552906 0.22820425 3.203371 -0.64073217 2.255598 -2.597234 2.9840524 0.8044431 -3.0134768 -3.42652 7.604182 -0.8119278 -2.656142 -0.40919626 4.4811482 -0.83327395 -5.095389 2.9485433 -0.76631624 1.5500276 6.9657345 1.7442738 -1.1182398 -1.290188 -4.9538126 0.3959967 2.8894358 1.0336523 -0.7638853 -1.9486192 -1.2648343 -6.5785146 2.7911549 1.8860576 -0.82866865 -0.17259607 1.3873352 -0.067489445 4.356129 2.864327 -1.6725342 4.8326244 1.188967 -1.5742674 4.6242127 -0.8170726 -3.9540586 0.35939038 0.11914661 -2.1296217 0.73493505 -2.8497431 -3.9846265 -0.69653773 -7.4238534 0.29789388 2.601585 -1.3726121 0.13458921 -1.798107 0.045435347 3.5715833 0.20192346 -1.7699907 -0.6420974 -0.29253802 2.0465188 -0.48207176 1.0607439 0.6465957 2.1631148 -3.4120936 -2.5501568 -1.287707 1.0467576 -2.4715042 1.8848614 1.3518591 -2.2813423 2.9325385 3.0411932 3.2034857 0.4544818 -0.2440982 -3.511064 -0.06232457 4.0003376 -5.14581 0.2095693 -4.631811 0.5046797 -2.688386 -3.2747467 1.0633084 -3.4985263 0.18282562 -0.4503776 -0.36881137 1.6375983 0.6646962 -0.024466813 -0.11511622 2.7422788 6.8497295 5.8746405 -1.0305738 3.070568 1.6942472 -1.1910911 -2.376469 -3.6752346 -4.6068788 -4.2177677 1.8855505 3.1418104 -2.6526268 3.1123755 -0.6254843 3.990626 -1.1205851 4.332694 2.2521324 4.464434 -1.941459 1.2756006 -1.8384677 0.82883173 0.2734675 2.7650046 3.1614015	Indole-3-butyrate is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.
135398634	-1.4463911 4.674618 -2.0913856 0.33985618 1.1720237 -3.6894417 -2.9604588 3.4119992 2.2020113 0.40045348 1.4737084 -4.5227413 1.2530143 6.466755 1.2988209 -0.36007947 0.26930642 0.9479747 -8.566391 2.255726 -3.4465804 -1.9124149 -2.6906736 -2.3264968 -2.7027707 -0.5980267 -1.3284783 2.5011592 -0.45638087 -2.1392677 0.6237284 0.07041626 2.6856866 3.4006002 4.0832076 2.601694 0.599023 1.2143608 1.7072138 -2.0610101 1.4941844 -0.0175232 -2.5382676 -2.5859838 -2.6400228 -0.68132293 2.0153468 0.7150183 1.6567332 0.7656665 2.4413986 -1.1165015 0.95562965 2.908705 0.052259944 -3.2196052 0.74617493 -3.722 -3.3979118 -2.1610837 -2.3989887 1.2953058 1.9290906 0.84071463 -2.870669 0.10581282 -1.2027279 3.306988 -1.1784103 1.460413 0.32304734 0.8100716 -3.8636703 -2.9196813 -1.4783933 0.878516 -2.788218 3.042172 3.4492364 4.2827806 0.04374674 -2.546595 2.4577146 3.3507361 -2.2844095 1.0152534 2.9085128 0.6218472 1.2214286 -2.9625247 -2.7778935 -1.7179533 0.14249302 -0.33149695 -1.1444938 1.4301744 -0.17505 -0.9282125 -1.905212 -0.6181243 -1.5053713 -1.0744929 -3.8341212 -0.55252683 3.9541187 -1.7924745 3.7297843 -0.044304863 -0.37950638 1.943762 -1.680672 -2.7163196 -1.8585187 -2.4164708 5.5246663 -2.1814804 3.2824373 0.8093746 3.8270774 4.060942 2.8460953 -1.0505333 -6.9012756 -1.1506122 4.408269 -0.96141076 6.6804814 0.8035978 0.73256576 3.6433792 4.081841 0.34281144 -5.8519926 2.2428834 7.7724953 0.9982234 0.99371636 -1.9737871 4.727237 6.631099 0.74278235 -3.399124 0.637481 5.547856 4.2162466 -0.35219297 -1.2267985 3.5055954 -5.880023 0.24035117 3.32576 1.9995985 -10.143279 -0.7790824 -0.998366 -1.687291 5.7502656 0.37129486 1.1680075 -5.2469277 0.5325851 0.41931993 -5.4368744 -2.2022915 2.5890028 -5.737236 4.813708 2.1469061 0.39579257 -1.1734436 -1.9866176 -2.41603 4.0317698 -3.6458526 2.823498 -1.1332192 0.80927557 -0.31024003 2.218342 1.5563102 1.5667447 -2.3211274 1.1454324 -1.8231354 5.545356 -3.527918 -1.9688143 1.741147 0.8102909 -2.4199884 8.020244 1.0713643 -1.4512078 -1.7872293 -3.5572941 0.7233015 -0.59071934 -2.9112227 -1.5968648 -2.4865031 3.1623392 -4.907195 3.1366951 1.6376721 0.4092062 3.332505 1.5665267 -2.7451859 4.7704134 2.120248 0.9428388 5.7686324 3.0250378 4.93276 4.517708 3.2693963 1.3800647 4.166953 -2.4233778 -1.1435056 0.27244422 -9.249014 -2.8164206 -1.114829 -4.721222 -2.3367505 2.1361675 -5.528135 1.9231676 -3.7937665 -2.775198 3.1001556 -0.36122465 -1.0465162 -0.53801525 0.4263469 1.8117915 -0.3869982 3.7177153 0.3207227 2.2653916 -5.168025 -3.0398123 -0.48159516 0.7683078 -1.3032278 2.4230616 0.09660748 0.8803909 1.1939551 3.6158552 0.9972897 1.5718386 1.9131417 -2.1416426 1.9288507 1.7062695 -6.187939 0.8435016 -2.405041 -1.6293848 -2.161979 -4.1828904 3.2227802 -3.566356 0.880866 0.29534316 1.3805088 0.7319393 1.0056238 0.64530706 2.3459606 0.35975674 2.3637426 4.5712194 -2.592124 4.007724 -0.0854236 -0.45964682 -2.5518503 -0.74644476 -2.6884382 -1.3371416 1.9029464 1.4508878 -3.4766312 -0.29682904 0.3280451 1.1224653 -3.6242537 0.82792544 -0.720966 2.930409 -1.9969938 -0.70416963 -1.7115506 -0.14411348 0.74417764 -0.54774904 0.15357229	Guanine is a 2-aminopurine carrying a 6-oxo substituent. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase, an oxopurine and a member of 2-aminopurines. It derives from a hydride of a 9H-purine.
6931501	-0.26912525 1.8161173 0.48790905 -2.9416018 0.18566456 -4.549498 -2.7522562 2.4887848 -2.5127213 1.7157708 2.4714446 -3.243469 1.0213714 2.6963494 1.4984552 -2.2606258 1.3282213 0.5768715 -3.7568855 1.6444253 -3.4273937 -2.8596897 -0.90912586 -4.7875214 0.6424214 1.0494457 0.7779829 3.6160505 -1.9142034 -2.6538928 -2.2844722 -2.5763187 1.2900877 1.9912267 -0.054799363 1.9868276 1.1583668 2.3504772 -0.083312 2.1556885 -2.3220954 -0.34144127 2.020231 -2.1384664 -2.1513848 -0.38729057 3.053035 -1.2367046 -0.83760124 2.357666 3.6862445 0.7922132 1.7287943 2.7245913 -0.62875885 0.26016623 -1.1447041 -2.9576905 -1.7496489 0.07122985 -0.962576 -1.322194 -0.46324056 1.1069086 0.26596576 0.40239272 -0.028159678 -0.60565037 0.5409542 0.7095047 1.484247 1.9858435 -1.6771834 0.12138234 -2.313272 -2.1001546 -2.2640512 2.5911708 1.8803589 2.8054392 0.59846 -3.0683334 -0.10331812 -0.34749943 -0.09829131 -0.48775324 0.33518666 0.45638037 2.7487574 -0.75137514 -0.56582654 -1.1290635 -0.38010383 0.32183328 -0.14221597 0.34667522 0.41533384 0.16056165 -3.4374933 -0.17210892 0.25908732 -1.8743641 -3.130791 -2.2207785 0.2986824 0.8901962 0.09694039 -2.9301772 1.3965105 0.57910216 -1.7763467 -1.7965543 -3.0684958 -0.5970594 2.7721364 -1.9364957 3.153232 -0.6473048 0.7404668 3.2241695 2.4274678 -0.6936433 -3.0028296 -1.4497173 3.308642 -3.8173735 1.8070303 4.028332 0.47385928 0.20205434 3.1520445 -0.29953873 -3.444728 -0.20259291 3.6530185 2.1181688 -0.69445616 -1.9141798 4.086556 1.7326834 -1.6833457 0.09854649 -0.13786289 3.0322452 5.611384 -4.9235907 -0.43170857 0.9439515 -3.0565665 1.8805338 4.2900777 -2.0594347 -6.4992857 -0.035703145 -1.5084332 0.9630131 3.0573263 1.0659487 1.7058837 -3.2641098 -3.2919083 0.6245091 -0.8781745 -2.8268778 3.1834638 -2.5111763 4.790365 1.8648318 -1.7500734 -0.64983743 -0.011970937 0.60320544 2.9784307 0.123776935 1.357744 -2.0027196 3.3563821 0.6390999 -2.995266 -1.4104509 4.89425 -0.44354245 -4.081095 -0.23066293 2.9108567 -0.019307967 -3.4648352 1.7605348 -0.69853044 2.1631944 4.71491 1.2653481 -0.40849882 -0.8200388 -4.0683184 -0.18434598 2.0103128 1.2131772 -0.049295023 -1.5527462 -1.7240977 -4.0682287 1.4578345 2.3965816 -0.9848917 -1.095925 0.57230353 -0.040148705 2.9800823 2.0522401 -0.80749696 2.7225857 0.7278817 -0.9000153 2.7665288 -0.68340605 -3.136035 -0.1389187 0.73099756 -1.2946131 0.84449303 -3.0232828 -3.91102 0.19492413 -5.018695 0.07563412 2.9882052 -0.27378994 -1.8022635 -2.0123367 0.7627475 3.7794104 -0.2374077 -1.7868547 -0.55977523 0.4650897 0.89983344 -0.17818293 0.9534739 -0.104760855 1.1441076 -1.5491455 -1.6999601 -0.36051044 1.1933184 -2.227163 1.274607 0.59516907 -2.0761673 1.0426335 2.4240289 3.203806 0.13435167 0.2946987 -1.8683239 -0.40210357 3.036144 -2.5304222 -0.42619613 -3.918198 0.8164165 -2.7274091 -2.0964525 1.2381235 -2.9959002 0.22605488 -0.5544924 -0.17033783 1.5040615 1.2560837 -0.42065644 -0.036172166 2.3655457 5.27434 4.5331073 -0.9478616 1.8346324 1.9154537 -0.9032387 -0.5932382 -3.554057 -3.2056642 -2.4011045 1.2956002 3.5108314 -1.3634616 2.6626046 -0.73636115 3.3432627 -0.077439606 3.605965 1.1915298 3.168218 -1.0643187 0.4654641 -2.8217802 1.0507619 -0.92181003 2.1534786 2.4101424	3-(3-hydroxyphenyl)propanoate is a monocarboxylic acid anion that is the conjugate base of 3-(3-hydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3-hydroxyphenyl)propanoic acid.
31677	1.9897311 4.2442093 -0.40904444 -4.4036036 1.9327374 0.24037632 -5.1106 2.977714 -6.967133 3.41161 5.940528 -5.5319266 2.721842 2.6026456 0.93573916 -4.2935953 1.3388863 1.649518 -8.265629 2.8339608 -4.8287096 -3.9018629 -0.5805885 -7.3069124 -0.73733294 2.83637 -0.5372195 6.9447784 -2.9700384 -6.491475 -0.34308323 -2.664821 -1.0172966 5.4311996 2.27835 4.274236 0.047990635 8.856448 -1.0476243 2.1225815 -3.420607 -3.1792762 1.9630561 -4.4147377 -4.118081 -0.14611046 3.6064517 -3.1589563 -0.32805574 4.148042 5.172231 -0.17245495 4.9465466 3.8255835 1.6767442 -1.7680287 0.16532153 -4.821445 -4.421997 -1.3825499 -2.4256904 -3.8936813 2.408855 8.051685 1.7822244 2.4849286 -0.5711905 -2.8173475 0.5618919 2.665311 -0.5775199 -0.060843676 -3.818732 1.0875343 -2.1052997 0.9705616 -0.5501049 4.693163 5.477691 4.360873 -0.54106915 -0.664647 1.442274 1.5334607 -0.08265875 -0.67696995 3.744265 2.322712 10.090825 -1.2867144 0.10733645 2.5226061 0.87744516 -0.16822481 -0.44724858 2.9060445 0.6989756 0.37455246 1.4327104 1.8117096 0.6138303 -1.8510165 -5.6380677 -2.0624692 -2.7185378 2.2565992 3.0034428 -3.6432705 -0.5181469 5.964845 -3.989729 -2.2842054 -7.3396196 -2.2006478 1.157959 -0.14730215 3.036611 3.9502392 -0.7618283 6.2645245 5.404135 -1.1195443 -4.596512 -0.7142251 5.037882 -10.025542 7.0462112 4.6257997 3.3027284 6.090738 11.838662 -3.7758093 -8.356258 8.042245 6.228633 3.0801704 1.0322801 -0.42129862 6.9083385 3.230381 -4.5254974 1.7051504 -2.7567008 0.37697837 5.9024835 -9.62641 -1.0829875 4.6860566 -6.367628 2.6204689 3.6115062 -1.5408369 -7.524479 0.8024946 -2.9599087 -0.96455497 5.113225 3.6147804 5.0516124 -3.816493 -5.865916 -0.44599116 -7.040154 -5.104519 5.100635 -2.1505945 7.3103313 6.6951685 -5.5480313 3.1317854 2.8562078 3.8641481 3.8177075 1.472872 0.5673839 -3.2448516 7.8384624 3.4106266 -6.8648214 -5.152319 5.365017 2.4083443 -3.5166368 -0.20539236 4.557626 1.1040614 -5.295536 5.7111545 -0.49252874 2.4468865 3.6271415 4.7592015 -2.2488256 -0.13942902 -0.9899926 -3.0792816 0.79418516 2.1280122 -0.2447065 1.1170542 -1.9379305 -7.2875743 1.1006767 2.804085 0.39262712 -0.8965068 0.7986196 1.0229541 1.6776217 4.159109 -4.131887 3.9664578 5.7585926 -2.8628654 3.212676 0.8871758 -5.250516 1.0003151 1.2209872 -1.6432378 -0.7099125 -1.1521866 -5.846998 2.1524532 -10.119051 0.543961 3.1828356 -3.142672 0.30645594 -1.9930327 3.6373386 3.8515613 -0.847434 -5.0612025 1.1989275 3.8941438 3.919589 -0.33427194 -0.8180792 2.0871239 1.7131025 -0.60678947 0.522693 0.18829738 -0.67445195 -2.6374292 4.8695307 0.7142378 -4.2486715 3.023932 2.3840718 1.6574838 2.839698 -1.5827153 -2.0502605 -3.2720075 4.1496634 -2.702592 -0.73755413 -6.436576 3.327953 -2.2150784 -3.370876 -0.37184846 1.9809221 0.6555692 -0.28441614 -1.8643924 2.9455934 2.1260388 -0.19184266 -2.7434502 3.7324576 3.273956 7.5808854 -2.313952 -0.7808228 0.34552857 2.8196297 -1.8074096 -5.2419868 -5.0964117 -3.8212636 3.3331652 5.1350746 1.0614672 6.220244 -2.6049209 3.2813537 0.4988697 3.7151692 3.2427542 5.8032947 -3.1947796 4.0281553 -4.6856127 2.8512967 4.1228914 1.4072301 4.4308686	Butachlor is an aromatic amide that is 2-choro-N-(2,6-diethylphenyl)acetamide in which the amide nitrogen has been replaced by a butoxymethyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an aromatic amide, an organochlorine compound and a tertiary carboxamide. It derives from a N-phenylacetamide.
442775	-2.5989006 3.180484 -0.49164426 -2.5447028 -4.0204196 -5.6247287 -5.0838876 -0.66647184 -1.4699601 2.825253 6.563825 -4.2271404 2.5048773 6.0225782 3.1205478 -0.9668247 2.6977296 -1.2622812 -8.500099 3.8586144 -1.1175418 -2.573545 0.26365018 -4.5979133 -3.0308478 -3.0056367 -0.49226722 8.281137 -1.1188372 -3.7669594 1.168383 -2.7777262 0.28404868 3.3553085 2.912183 3.0066416 -0.18550318 3.7527585 1.7189976 -0.21710849 -0.96570694 3.768822 0.20831496 -4.7965183 -0.11083256 -4.2075214 3.4150774 -2.7627702 0.79126275 3.7679214 6.474797 -1.6636393 2.5295851 2.7800622 1.7968135 0.26337868 -1.708428 -1.3683016 -2.24192 -1.4287331 -2.6769068 -0.8220479 -1.6812164 5.755999 -1.332668 1.3616791 2.4129248 -2.2605336 2.561384 0.67898434 2.1918442 3.6380644 -3.443877 2.3663664 -2.3716378 -0.6588136 -8.00456 5.988666 4.9258204 5.807376 -2.9617913 -2.7790084 -0.40255454 2.2307525 2.0414803 -2.595875 -0.919425 -1.9490107 7.8999243 -1.657635 -2.927995 -2.0727074 1.0706621 2.7563016 0.5168193 0.65510416 3.7146149 -1.348384 -1.3365108 -1.4085093 2.6332078 -3.8870428 -4.720326 -2.8721242 -1.1328977 1.9442047 -1.4474535 -5.8005652 1.2055571 3.2875202 -1.9230827 -3.324735 -5.537928 -0.7369174 3.364111 -0.93477434 0.5798922 2.203912 1.2880869 3.102088 1.139985 0.10374671 -0.006213635 -1.3410833 3.9413126 -8.066512 5.1551757 5.458366 -2.1371346 2.4348202 3.1160038 -0.63459444 -8.696161 3.02052 5.4508276 1.7138739 -1.2365041 -0.6882168 6.0060415 4.2481546 -4.0060163 -1.691514 -2.5838795 2.1860065 7.6370564 -8.928035 -0.99136364 2.2026358 -4.1683545 1.5714952 1.9530766 -1.6857502 -9.415015 3.1602304 1.997215 1.5625992 2.5637777 2.4434507 4.60266 -5.1637244 -5.083673 1.3253044 -1.2744225 -3.9212637 2.97581 -2.1917815 6.639138 6.2917385 -4.6223254 0.39798695 1.6049119 3.591516 1.976299 1.4963429 1.2238917 -2.0297396 5.7943344 3.9850197 -3.934039 -2.4188855 3.1968493 -0.0017552152 -4.6667013 -0.32735425 2.579796 -0.49940133 -7.6796575 2.7540343 0.6225528 1.4383706 3.8483548 2.2813885 2.4966094 -1.4910592 -0.48703873 -0.19992685 5.4813886 -0.2250326 1.4486395 0.8095765 -0.74629027 -2.6021247 2.8939986 3.661065 0.42611152 -0.9921835 0.31069863 -0.5146044 3.7704463 3.0108604 -1.3825631 1.966574 0.12047322 -1.911662 2.8953004 1.9239696 -1.8651365 1.7855605 2.910075 1.0367447 2.0269136 -0.3188109 -4.690825 1.2516204 -7.099616 1.2017289 2.6429284 0.6926904 -1.4539298 0.7421726 3.0010242 6.8541746 0.33218023 -4.2449055 1.071262 1.8651916 0.39976847 -0.3632056 -2.8146281 -1.8242645 0.72328657 0.09358148 0.5571227 -1.8784537 -0.7731402 -1.4554498 1.7588301 0.24979809 -3.5571492 1.1993908 0.4215219 3.69766 2.6097891 0.3656134 -1.538814 -0.110690445 1.4741596 -2.6196833 0.5390841 -2.1796937 -0.28155002 -2.4509773 -2.8030615 -0.7948678 -4.3276534 1.4134804 -1.5114503 1.5116308 2.054301 0.9111932 -0.87958765 -3.5865955 0.60732085 6.335606 5.5242033 -3.319456 1.3594801 2.832078 2.0889993 -1.4664935 -8.533548 -3.0301802 -5.1892095 4.1836 3.442772 -1.8582586 2.5053334 -1.528252 3.8977292 0.3220927 3.698153 1.4741169 6.2766824 -3.4157083 1.6861696 -4.9926286 -0.8374874 -0.2849855 0.9784088 4.065903	1'-acetoxyeugenol acetate is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has a role as a plant metabolite. It is an acetate ester, a phenylpropanoid and a monomethoxybenzene. It derives from a eugenol.
11030688	3.3221018 1.5152035 -0.3727323 -1.0518086 -2.5056958 -0.64649045 -2.858572 -0.25997743 0.45800573 4.1436124 4.666939 -2.0867927 -1.9429536 5.8879576 2.9109063 -0.8176137 6.950377 -0.8531293 -4.879863 2.6332777 -2.5080807 -7.4742656 -3.9007545 1.1783497 -3.376123 1.9880542 -1.1524392 6.762043 0.008379772 -4.3028493 1.3245124 0.28622144 -1.1405036 3.251865 6.0833883 -0.82414323 -0.010687619 2.5962346 -2.3798666 -1.4131145 -2.8118849 3.1355486 7.4972405 -2.8825474 -0.6634077 -1.690158 0.9775807 -0.6373853 -0.36255658 2.5279071 3.5532713 -3.414783 3.7670195 -0.8602042 0.86687744 5.50951 -1.1959946 3.242612 -1.7080666 0.06273094 4.939304 -3.5158255 -0.8874694 6.840046 -2.4716864 -1.7631812 1.3211701 2.7973871 0.47488174 -2.073118 -4.3972964 0.49901637 -5.2013917 -0.7212157 2.9484806 -1.9521942 0.8228221 5.0369225 1.6004983 2.675829 -2.1413789 0.3987468 0.27521342 4.5571594 2.0698786 -3.786795 2.0187194 -4.547621 5.360901 -2.0743637 2.2692199 -0.93191713 -1.5601718 0.3941114 -0.10282152 3.504854 -0.42892918 2.4408715 -2.5990064 -2.222965 1.0621301 -5.958022 -2.3755505 1.1349483 3.9365115 2.9795332 -1.9016105 -4.8205156 -2.5849812 4.054293 -3.7038884 2.4109106 0.69923323 -0.9041874 4.455888 -3.1859076 0.4731444 -1.0857812 3.637133 4.694709 0.66807896 1.847034 -0.9855376 0.4397005 5.060797 -6.9022784 5.545305 1.3493139 -2.0276227 4.9688487 1.4035813 1.253775 -5.589831 2.482103 5.685942 2.0367835 1.6533043 1.7644356 4.169807 4.7732162 -1.8609968 -0.49803543 -0.36278006 1.9497174 1.0877953 -3.2891338 -3.734679 3.5922413 -3.071341 -0.5597445 -2.2947733 -1.5360713 -4.391461 1.8063617 1.2827233 -1.7308534 2.2763815 2.5388832 3.7014844 -3.8034859 -1.9428229 0.8029615 -2.6561966 -2.0848606 -3.8387985 0.41639873 5.295409 2.3804953 -4.4740996 -2.1346366 1.3453071 3.9906816 -0.4827667 0.8481991 -1.8434523 -1.5839058 -1.9512094 3.0114248 -0.8339751 0.86554587 -1.5285149 1.8583378 -3.6974852 -0.40575653 2.298169 -0.48136073 -5.044975 2.3324904 0.71488047 1.1660149 4.118166 2.2079792 0.7624445 -2.3077588 3.2008586 -0.8859005 3.4239457 -1.0511725 1.0667118 2.09846 2.4268184 -0.27947238 2.3146784 5.2806745 0.37812465 2.0718148 2.8062098 -0.67809296 1.3410861 3.1722624 -0.21270497 0.63443875 -1.8536195 -3.6792712 1.9495441 0.62284356 0.17123131 -0.43319833 -0.6268579 0.4801429 3.8899376 -3.744072 -1.8041297 -1.1666881 -0.293861 -3.3516479 -1.4267303 0.46762276 1.2289531 3.389074 -0.4990733 1.0590451 2.539016 -2.8026376 0.8279293 0.23272349 1.7918092 0.5788889 -1.597929 -5.645713 -1.865959 0.03125449 -3.2427378 1.2132566 -3.5264685 -1.5032479 -0.0735036 2.3109562 -3.3083768 -4.1514697 0.63761604 1.6567688 -0.036812812 1.4496658 0.7652565 4.4944873 3.207165 -1.7790804 0.6677097 -0.8303143 -5.350713 1.9190127 -4.1608067 -0.124638066 -2.487546 -2.847327 0.6682938 -1.4043378 3.231917 -0.31609762 0.8343514 -1.8613983 -2.0468175 3.562949 3.3983853 -2.1363907 -0.677123 1.9907323 -1.2519475 -2.1971343 -5.02394 -1.5694594 0.22813784 2.451234 0.2989982 -2.6943564 -6.1868033 0.50206673 4.4499116 2.6333506 2.4555223 -1.4356709 7.600719 0.66018 -2.5441873 -6.9481554 1.5572929 -2.1133657 -0.5639498 3.4923654	(-)-dihydroedulan II is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. It has a role as a metabolite. It is an organic heterobicyclic compound and an oxacycle.
2859	-1.2437558 2.896349 0.8782399 0.110638894 -0.057469524 -7.7161136 0.1752204 -1.4952703 5.0731874 0.9502765 -1.3404894 -2.0737422 -4.5604157 4.2193704 1.3651141 -0.1415036 2.5698304 -3.4481807 -10.143916 4.001098 -1.7934483 -6.507382 -4.928308 -1.3260574 -4.584896 2.0575066 0.76072603 1.4241657 1.8043623 -2.1260455 1.0468554 -0.46613324 2.2076783 3.6672473 7.953973 -0.80348873 -1.3256129 3.1051834 1.0156215 -0.118677035 -5.330461 0.79893285 -0.6735406 1.0487247 -1.5666496 -0.046741307 0.49126005 1.844708 -0.93770087 8.341682 3.2849312 -1.1968299 2.9958024 -0.6148563 6.132457 0.7629626 -1.7022841 3.849479 -0.87871295 0.19352008 2.3527467 -3.2300634 -0.035740018 2.7184308 -2.840935 0.36141503 1.049847 3.2109067 -1.4407794 -3.9358623 0.36790192 2.1640165 -2.835887 1.1812414 1.3549489 -2.0628788 -5.349667 4.0330906 -0.7586728 0.40572256 -3.4902327 -3.1445081 -1.6885091 0.82002956 0.7867684 -0.60094327 3.917433 0.096685424 1.8120356 -0.9722568 -0.19158465 -0.96715665 -0.74451655 1.2327603 -0.7051953 -1.8179703 3.2849689 1.5455084 -0.13687658 -2.3417296 3.5416934 -0.41089365 -5.690056 -0.062676996 4.67484 1.6511695 0.0816593 1.7854254 0.60246134 -0.02954992 -1.9644054 2.2947614 3.0488544 -1.1015084 5.643761 -4.685219 -1.6251485 2.2282376 4.9230504 2.402144 3.0111108 0.9896016 -4.8123555 -2.5716474 1.9631207 -7.0025535 6.139046 2.591732 -5.736464 3.1901906 -0.9290717 2.6550658 -4.3766847 4.6923957 9.499909 1.2788715 2.3704112 -1.7233753 5.208549 5.110233 -2.2208705 0.44944072 2.0897653 1.052428 7.0065565 -1.0795941 -3.5890949 4.923947 -4.780423 0.7960595 3.9669962 1.268754 -3.9443157 1.5326573 0.37065566 1.447742 7.592814 2.553681 5.817779 -2.7609248 -6.8424435 1.0670582 -2.440971 -0.35730642 0.96146464 -1.1052967 10.9969225 2.8337076 -3.607298 -0.86153823 2.4555523 3.6057687 3.3132565 -0.01730869 -1.4511604 1.3528879 3.7012384 4.574256 -0.8296208 1.3239357 -5.2606754 0.6170839 -4.9013596 -0.09007552 -0.09364696 -2.079324 2.8278732 -3.9920475 1.2571323 -1.3353406 2.7568536 2.0249965 0.9137847 2.1008084 0.049288824 3.192815 0.99147844 0.61989397 1.112834 0.3018648 1.2184693 -0.24007085 2.1068344 4.8865385 2.2815557 -0.7271484 -0.6054692 0.08308721 0.9657397 3.1023133 1.39986 -0.9145191 -3.3233156 -1.1671033 -2.4697068 3.3918233 -0.16462964 0.5506996 2.3186717 -3.1906528 -0.85326815 -2.564815 0.07463786 3.9290197 -1.1883409 -4.5579734 -3.8561769 -0.17080797 2.0233204 0.6052381 1.4859203 0.092741884 1.277864 2.9015281 -1.4278985 0.27976513 3.8248076 -0.081288695 -4.001786 -2.0907102 -2.3507023 -2.752098 -2.555365 0.12999997 4.07983 0.7673366 0.31576508 -2.4479594 -1.0465567 -2.1694977 2.4293418 1.4920769 -3.2627754 2.980131 3.9035954 4.302671 0.4636302 -5.569126 -2.9582708 2.2614043 -3.93471 -0.98737544 1.2670195 0.9388362 -0.07188077 -1.1350025 3.1423566 0.53485554 3.9925313 0.4185078 -0.18809615 0.23451334 0.61741924 0.79258627 6.375301 5.90509 0.693784 -2.4598885 1.4965526 1.9149903 0.040153284 -1.8830395 0.5864994 -0.07988143 3.2382922 -3.1791859 -3.4879932 -2.8580823 3.8425016 1.4427308 0.91185445 -2.1479282 7.0378604 -0.24386814 0.62036973 -5.785875 0.5434936 -2.335208 2.8513768 1.2744243	Conduritol epoxide is an epoxide resulting from the epoxidation of the double bond of a conduritol. It is a cyclitol, an epoxide and a tetrol. It derives from a conduritol.
50465	-0.2516056 4.4472322 -4.0762353 -1.5333505 0.86720073 -2.9973054 -5.5980425 0.5957564 0.23630175 -0.786606 3.8254175 -4.788635 -1.4935552 3.5077226 0.07031806 -0.30423796 3.502027 -0.4047901 -10.956199 3.9056337 -4.0099335 -3.5531535 -0.38580686 -3.583051 -2.1113806 0.09931141 -1.2085518 5.132457 0.2961636 -2.683701 -1.412883 -0.35339808 4.8881907 6.459036 1.8036029 4.997687 1.6045829 2.0924613 1.6528747 -1.4984095 -3.5667896 -0.044032138 -0.71669614 -4.565983 -3.1222491 -0.6084392 3.769968 -4.495642 0.51217276 2.0531087 2.4202402 1.4620883 4.0332117 3.8811102 1.1447593 2.8010259 -2.3153217 -2.6898158 -3.8946078 -2.8834715 0.87239605 0.014362216 1.3854744 3.0653613 -1.8620285 0.6879807 2.2876348 2.3852494 -0.4217522 4.150429 2.3391314 3.27123 -2.9930356 -1.8035325 -1.7935334 -0.59081244 -0.62401426 4.4953356 6.809779 5.7362494 0.56519496 -4.0778546 -0.92400587 0.72815585 -0.6238423 -1.7563751 -1.0066319 2.6201873 6.591921 -1.5629207 -2.7435806 -3.7296607 1.3353635 1.0915118 -0.52093184 3.2304845 -0.016492844 -0.43532354 -2.4165072 1.1508491 3.4653525 -2.5765393 -5.062054 -2.4346087 -0.31032902 1.0397198 0.20946868 0.5207089 -0.10259131 2.2395308 -2.4746575 -2.0410943 -2.8027256 -2.3217564 2.7709317 -2.3955672 1.0467386 2.474728 0.0569517 3.3868184 3.2976108 -4.5199943 -5.8215575 -1.2004224 2.423947 -2.2619867 6.4812617 2.5475953 -1.8112348 1.6572675 4.182054 -1.9226074 -6.8001313 4.601572 7.523402 2.36042 0.4882099 -0.50748676 5.1918025 2.8135467 -0.3474877 -1.5879247 -0.8421271 2.2800493 4.684522 -7.2610073 -4.1660166 4.984476 -4.7462997 -0.22171545 3.944324 -1.3782347 -6.19333 0.16197546 -0.400333 0.90975255 7.4651175 1.9075854 -0.29764366 -3.0049295 -1.962121 -0.7672932 -4.5055575 -1.7943242 1.5702331 -5.7013984 9.877341 3.0309927 -2.1228714 0.11458414 -1.0456846 -0.88165116 6.869986 -2.8702798 3.0773342 -2.5619428 3.490397 -2.0611815 -0.9346628 -0.071128674 2.9298491 0.104482934 -2.099223 -3.285692 5.0956616 1.2405674 -4.5434093 2.644373 1.2925923 0.47943512 6.911904 1.7769089 -0.16737098 -1.5571496 -3.0876198 -1.1333315 0.76742107 -3.1778557 -0.7461618 -1.74412 0.66770077 -4.2760944 2.2195406 1.7949493 -0.04534469 1.172379 -1.6611179 -1.1430384 3.8400314 0.55986315 -3.9103012 6.25964 3.54435 2.0002532 5.431755 0.71782243 -1.8725853 1.0340545 -1.4314561 0.875154 2.682667 -6.2139835 -4.258858 1.1566436 -4.6517262 -1.0614235 2.6545305 -5.8831496 2.2446084 -2.1851587 2.6105053 5.315195 0.70424354 -1.3698392 -0.7220335 2.2980146 2.9957228 0.5130425 -0.37417042 1.9615886 0.862144 -4.472876 -1.5852951 3.5709627 -0.7615377 -1.8373339 4.144779 1.8535497 -2.1859353 -0.064337716 1.9563028 1.8814969 3.0700066 -1.0208617 -3.4001667 -1.0182424 3.1043417 -3.5448067 2.7181506 -3.9294138 -0.14833564 -1.6468961 -1.6193721 2.8457773 -2.8983815 -0.96897125 -0.19315356 0.4452689 0.8337412 0.7076284 2.073827 -0.2261453 3.2757318 4.231353 8.038021 -2.8777874 0.8986604 1.0376452 -1.9301667 -0.52846473 -4.7538805 -3.4749799 -1.6663824 2.073856 1.3679025 -0.87914854 2.0255961 -0.99021196 1.0301626 -3.2063313 2.4763863 0.4357643 3.4702141 -3.8913238 2.9923248 -2.622436 1.2043338 4.4406915 0.09158635 1.3357072	Fluroxypyr is an aminopyridine that is pyridin-4-amine substituted by chloro groups at positions 3 and 5, a fluoro group at position 6 and a carboxymethoxy group at position 2. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is an aminopyridine, an organochlorine compound, an aromatic ether, a monocarboxylic acid and an organofluorine compound.
70678988	-5.334491 14.546727 8.039491 -0.88536125 1.2560072 -39.920868 4.579418 -1.6012654 24.516842 8.400622 -1.739331 -10.167886 -20.384407 15.413697 10.852688 -5.2075357 11.260929 -17.280891 -48.71419 22.699526 -11.707265 -29.758698 -21.915588 -9.351326 -18.498585 4.9328837 4.082787 12.102086 3.637408 -11.351168 4.8936014 -3.266284 5.846506 17.439133 35.009224 -0.90714437 -10.508714 20.149874 4.0591555 -0.21124896 -22.768108 7.3585114 -4.457113 2.0219276 -5.5522504 0.035201877 -2.2272198 14.04831 -1.583589 42.27786 13.805702 -6.368788 20.20112 1.6910732 30.585878 1.0281909 -8.521886 19.482868 -7.8433394 -3.8216386 8.242628 -14.73969 1.3593351 11.208981 -11.848759 -0.873065 8.213923 9.032504 -2.0975308 -16.008163 1.0998231 9.145693 -19.705395 9.290123 0.7365185 -13.669915 -33.70253 22.98588 -1.9150188 4.9057083 -18.183014 -13.954119 -10.389178 5.699127 10.6988325 -3.99518 18.333376 4.7464705 15.172166 -7.182173 -2.399384 -1.0501058 -1.3467833 5.6539426 -3.287236 -10.343695 16.459192 6.6933928 1.00431 -7.660017 19.24889 -2.2032294 -27.156761 -0.594437 19.459665 9.145458 -1.810525 3.3622417 3.1841815 8.849041 -14.692597 13.132304 9.111617 -4.524048 29.28828 -19.472 -8.621102 10.078964 20.785456 15.804025 19.018913 7.017945 -23.112888 -7.3502474 12.41897 -39.378326 31.982605 15.367269 -25.627356 15.618832 -0.68365395 7.6860776 -24.050686 32.588345 42.72063 9.576386 10.81726 -7.156972 29.57604 27.515524 -17.271254 -0.0865771 7.866578 7.9145446 43.47015 -13.425338 -16.015036 31.786879 -25.720562 4.6449203 18.195251 8.517503 -18.853771 7.6544523 -0.63372636 11.755807 36.863388 19.503866 38.703785 -9.066722 -35.94876 2.7241132 -16.682156 -0.6446825 11.546509 -4.813023 56.343834 14.989062 -21.306534 -0.7708081 16.138168 22.818361 15.7429285 -4.692615 -6.6088676 1.7284936 24.163883 24.179302 -5.766462 -3.234307 -22.35715 4.674974 -19.72887 -0.050569095 1.7242067 -8.362627 6.603661 -16.5009 6.900008 -2.306957 12.662404 10.80084 4.732924 14.0117 2.018907 14.62404 3.247589 1.7387329 4.18029 4.6489387 2.9441867 -2.4727402 11.188233 27.018116 11.030768 -1.7059592 -5.689633 1.5854907 -0.80936176 16.373669 4.248923 -5.2100015 -15.945288 -8.286148 -11.015184 16.438677 -3.5033932 1.0981828 9.118415 -12.938913 -5.006375 -3.2913413 -0.15261 19.00968 -7.8788757 -20.037916 -19.433664 5.626557 10.114735 8.927106 0.6908962 5.186993 6.3561983 3.8432271 -5.5357633 2.2923172 22.154692 -1.7025108 -27.737175 -12.434487 -7.472112 -3.3159006 -1.780654 -4.083485 17.204895 5.5906553 3.3327243 -14.256274 -4.900158 -5.0731964 6.8342853 6.5187616 -13.706839 12.010671 14.02145 17.213694 -0.10337687 -29.516895 -13.22156 8.518756 -15.510544 -12.188064 5.1893487 -2.1000266 3.9491892 -8.15564 14.316545 10.463131 19.726837 -3.429843 2.2835479 0.6731023 1.7724328 1.4183637 30.670378 28.174496 -2.8859715 -13.588753 14.273719 12.90476 1.3131695 -6.66806 4.205517 0.78443456 19.563892 -17.80197 -12.423869 -8.933017 24.672401 7.284226 8.295133 -11.562255 34.553852 -3.1202757 8.53969 -29.114933 -4.661058 -8.136742 16.144218 7.2678704	Alpha-L-Fucp-(1->2)-[beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-D-Glcp is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and D-glucosyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a galactosamine oligosaccharide.
6572701	3.8507414 6.638067 -0.35265195 -2.3162537 -2.7466414 -3.9426913 -6.9192047 -0.946765 -2.2767181 2.2884238 4.9514847 -2.8998458 2.2572541 10.477272 2.812272 -0.16800526 8.380083 1.2982621 -5.944977 7.387686 -3.3347156 -1.9008934 -3.707817 -4.7927246 -2.4692857 -2.0841126 -1.2510862 8.034712 -1.6048001 -3.3284693 -0.47556975 -2.0780709 1.0862168 4.969092 4.502013 1.1253434 1.1116349 5.8731904 -0.37350196 -1.1432443 -2.7158442 2.3370728 5.523683 -4.1106935 1.834438 -3.5047753 4.1284385 -3.247704 -0.6015449 2.7230887 7.442906 -4.2523646 2.890553 2.9403863 -1.102591 1.1730182 -2.8844619 -2.7402031 -5.222437 0.6984998 0.0103253275 -1.2213477 -4.4147153 8.921565 -0.32315725 1.0160441 -2.995812 0.9717993 0.53330594 0.5700969 -1.883987 2.2802207 -2.6636121 -1.9734712 1.3051717 -2.826746 -4.263186 10.288674 6.5568376 8.980467 0.3220492 -2.8888469 0.89836097 5.606705 -0.8860562 -4.382258 1.9365457 -4.5413847 10.294791 -2.9169044 1.1609803 -1.5352842 -1.4601643 1.7788637 -1.244387 5.763122 -1.836289 0.20095235 -4.776531 -1.3202428 0.09061642 -7.746899 -7.741303 -2.3053355 4.2717314 2.9006066 0.96353084 -7.913728 -2.530548 4.901339 -2.203725 -1.9715486 -2.278921 -0.55046237 9.490989 -4.673397 2.3143215 0.3122021 4.479166 5.3268056 2.8042598 0.33818313 -6.63316 -1.4201764 10.632086 -10.69759 7.521513 3.3943613 2.4651492 5.6293764 6.442589 -0.39826897 -11.789687 4.3694897 9.829552 4.7896624 0.8849056 -1.8946503 4.503707 7.9000373 -4.8561263 0.3039477 -0.01122121 3.229116 6.5589037 -4.4396486 -3.213171 3.471272 -4.1481743 3.911853 2.1257074 -0.36980134 -13.235926 1.4709414 -0.04849293 -1.1600356 4.312292 2.014878 3.4481668 -6.4673305 -3.717861 1.1930785 -5.023265 -3.8786767 0.09782985 -4.018177 9.196806 4.5298357 -5.4845443 -0.96268064 -1.5809932 1.7848287 4.2677116 -0.43714058 1.120363 -1.4790928 1.9618423 3.3383262 -2.7824235 1.2040732 4.2109222 1.7872154 -5.1109123 -1.409428 4.9776626 -4.325558 -8.478741 4.511954 -0.35502982 1.5845251 8.012311 2.2378097 0.8833715 -3.1611664 -3.077974 -0.5349981 6.923961 -2.3228407 0.43944824 1.3967923 3.9772122 -5.5854263 3.6459413 3.864483 2.6979866 3.4163415 2.6489258 -0.08588082 4.277035 6.6907115 -1.8588092 4.909754 0.9588911 -2.0776246 6.3770995 1.2740034 -1.4727764 -0.5856581 -0.9477905 0.00039938092 4.424849 -7.7902684 -3.1683419 -2.1106918 -8.071552 -3.438591 3.101901 -3.3239543 2.4964013 -1.3448637 3.2215586 4.4392366 4.8938828 -2.961042 0.7256383 1.9714813 -0.40150177 1.3366752 -0.8807126 -2.2500079 1.2459984 -5.886453 -4.0412135 0.650913 -4.788548 -4.4410815 3.0911977 3.1494823 -3.913227 0.40073305 2.3215861 3.5008898 3.581963 -1.2488475 -0.46882582 1.9505141 3.3410535 -6.3224354 2.0420516 -4.4976377 -3.9148157 -0.26049212 -7.746463 0.1601026 -8.218255 -1.9800017 -2.5130167 -1.4109869 4.028701 3.026031 2.0555425 -2.9962597 -0.25888744 10.335325 7.817127 -5.75095 1.8469175 3.9631217 -1.6710775 -4.990163 -10.627517 -6.8382974 -7.7091727 5.025188 2.9675589 -5.324634 1.1669685 -1.0022187 5.3992233 -0.56340396 2.3027804 1.3550744 11.306826 -1.9304858 1.6113546 -5.7740765 2.2137628 -2.696231 0.36630237 6.021413	Catharanthine(1+) is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of a catharanthine.
5282067	-2.0895543 9.24666 0.42256454 -6.354714 2.311104 -22.672977 -8.778115 3.9324398 0.31789404 3.9036987 13.835453 -14.809313 1.0773425 18.350277 13.913333 -0.8704654 9.145196 -1.4792084 -27.6261 12.295081 -7.648426 -14.29585 -0.7441234 -14.306373 -1.4192977 0.58761144 1.7880905 15.986767 -4.175531 -5.7743397 -0.42104685 -2.2506654 7.2301683 7.7121572 7.905229 5.0836887 1.0769026 6.972876 2.93544 -2.3533044 -7.9316077 4.2192435 -0.7793139 -10.030934 2.3368537 -2.4662232 11.258836 -3.6100707 1.4741061 18.029812 13.100097 0.87907517 5.8608475 5.688915 3.036448 2.7760773 -12.322231 -1.1093113 -4.377213 -1.1597282 -4.369147 -5.736035 -3.571145 4.5784316 -3.0720162 -0.5479163 2.4148128 2.8039694 -2.2176473 1.169115 7.4285398 1.3921161 -5.4170475 4.445183 -5.052474 -8.585374 -18.529446 20.635641 12.331284 12.363399 -0.4392655 -9.708114 -2.1726928 0.4598577 2.7373672 -3.3057573 1.0802826 -3.3297205 17.675879 -7.986121 -1.2002908 -12.732248 -0.18995804 1.4719794 2.922986 -1.4147695 6.7589655 0.85695 -10.789886 0.085872106 5.438114 -10.499387 -16.758343 -4.205282 11.0159645 4.007822 -1.0152404 -6.437477 5.839761 -1.7903452 -8.99354 -1.6848048 -4.2981887 -3.4250016 18.567064 -10.551669 1.0002686 2.1671276 8.001768 13.868655 10.63165 -0.67195374 -11.933627 -6.0820065 15.007521 -19.16748 11.81191 14.431104 -11.176939 4.9885764 2.7594693 2.3718967 -16.906513 3.5109718 23.465166 11.550944 -1.2314057 -10.528501 11.8379135 15.766182 -6.6562395 -1.1194849 -0.6791913 7.7934475 25.524775 -16.18403 -5.5936503 6.740436 -13.4929495 2.7154827 17.529404 -3.9192095 -24.069048 5.5707836 -5.4477654 8.393777 14.236805 5.0463386 7.08425 -14.641852 -10.789478 1.6811448 -3.426952 -5.435974 16.076677 -4.6859717 27.27805 10.008805 -6.144847 -7.478245 2.5723672 9.088602 13.472553 -3.2323737 2.5779378 -0.31885523 12.527645 3.9894664 -8.852305 4.6024523 3.7077713 -3.5207605 -19.401073 -5.661804 6.8454423 -3.8748562 -8.18009 -0.4608534 -2.4247606 1.8706679 11.852783 1.0132694 3.1978562 3.1267915 -9.409726 2.720601 9.610438 -2.8398643 -1.1568556 -2.3137171 3.4929898 -14.145325 6.2451744 7.5277724 0.96744823 -2.5196536 -3.194149 -3.1743116 9.227122 5.796066 -1.6538289 9.230452 -1.0870075 -2.3958497 4.725838 4.58886 -3.0942006 4.5149293 1.9754921 -8.677595 2.788336 -11.114259 -10.936075 0.8725743 -10.6445055 -3.9934053 5.311347 -2.4182775 3.8080525 -5.2138453 7.3290577 15.958217 5.6530876 -3.1330938 -8.450123 -1.2473284 0.41589898 1.5048063 -6.409712 -7.179823 -0.58444613 -9.279653 -6.2027955 -0.14560749 6.549838 -0.9604278 2.291815 -4.0535946 -5.0976105 3.4328752 2.4870665 12.129605 1.4176598 4.470449 -3.4360645 2.5825207 4.45248 -14.451933 -1.4818687 -7.9772773 -3.4990225 -10.281197 -7.612991 4.5166783 -11.388272 -0.73309994 3.0438406 3.093218 3.645151 6.696819 4.673874 -4.491631 -0.46654797 17.114391 17.650013 3.0532923 5.636348 6.7071695 7.154398 2.3715894 -11.800209 -11.069974 -6.3157053 9.70884 11.396485 -9.679339 5.6303744 -4.2333922 14.119054 4.818631 2.055156 -0.18238445 15.70916 -2.5786293 5.5692425 -11.360723 4.3539977 -6.470203 7.284514 6.995945	Cyanidin 3-O-(6-O-(E)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It is an anthocyanin cation, a beta-D-glucoside, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a cyanidin cation and a trans-4-coumaric acid.
10926485	4.854814 6.893122 -0.19267857 -1.5736579 -6.510808 -7.6578794 -5.9529467 -4.34355 3.4195967 6.325959 5.6795845 -4.359776 -1.1660415 9.980184 1.401925 -0.025604786 14.816836 -0.4730783 -10.5380945 4.6021385 -1.7740183 -10.811697 -7.0321093 1.4920149 -6.623664 -1.0771291 -1.4157937 10.215934 0.763108 -3.2973404 1.2566698 -1.4747697 -0.39255023 6.9245734 8.920201 -1.4960121 -1.756222 6.0230546 -1.7278345 -0.65625966 -4.5595794 2.975106 11.021316 -5.56085 -0.64336634 -5.818495 -0.8558554 -1.6166645 -3.1699958 2.0361671 9.38464 -4.242228 4.361297 2.3805962 1.655364 11.366631 -2.661749 4.9962707 -1.3312604 -1.6115232 8.102522 -6.948651 -6.21413 13.4711275 -2.6319697 -3.3249295 4.9508743 6.165089 2.757102 -0.67257506 -4.0883336 2.0537083 -7.4683514 -1.075533 4.204816 -3.4937456 -1.5742295 11.4314 3.918017 7.9636354 -2.792778 -3.0649946 -0.73780876 9.721772 2.6420364 -7.3263493 2.8813872 -3.5932548 10.511683 -3.2426643 3.9353545 -0.45439786 -4.4272585 2.0310862 -4.9011974 4.2503676 2.013194 2.5718307 -5.145956 -2.603896 3.859829 -8.579089 -9.181436 -0.12770638 7.9028425 5.62252 -1.915234 -8.225449 -3.8531222 8.079363 -5.7726088 2.883978 3.3023973 0.2499759 8.977846 -3.522511 -1.8338252 -4.405577 7.3227525 4.4120016 1.9459475 0.9133077 -5.7782645 -2.6213303 9.158803 -10.952597 9.266686 1.7548732 -2.164203 8.163232 0.34626818 1.1036971 -9.106663 3.5595942 13.417247 4.8369093 3.779532 4.023198 8.097582 7.2143035 -2.2984686 -2.3566113 0.49411926 3.1468067 4.2282333 -5.6882477 -7.19156 4.25157 -4.21233 -2.4756713 -2.5761597 -0.6870631 -8.515555 4.403664 3.1808484 0.6897038 5.2456975 4.7341204 4.2953463 -4.3909307 -5.0479665 2.0260985 -2.9243786 -3.4477384 -6.9112835 -0.8734102 13.9310465 3.7381184 -8.803486 -5.148084 -0.59755814 7.0579877 2.334713 -1.3457967 -1.2237593 -3.2141254 1.1401776 4.0416265 -1.0918756 5.2200856 -3.6018186 3.5689785 -7.997307 -1.7897835 4.8585567 -1.4110018 -9.877857 4.186465 4.772171 1.3021492 7.3697166 3.4444914 2.9869545 -4.9651103 1.981668 0.03861171 11.682615 -1.0253806 2.4646952 4.544881 1.1311826 -0.57934886 3.3137445 9.709043 3.3265858 1.3886719 6.405926 -1.5433722 4.799347 5.6395097 0.47452664 0.71555245 -3.644999 -9.190117 3.8238747 1.4866916 -2.1281958 -1.9576619 2.2091386 3.1620324 4.9793434 -6.3773036 -2.187114 0.7064003 -2.8929636 -8.126747 -1.4720497 0.025079548 1.7791857 4.146157 3.1549432 3.2370117 3.7882016 -3.3964186 0.8770175 4.3512464 2.7425742 -0.3564789 -4.5029325 -9.344435 -2.9143176 -1.5871172 -8.235736 2.1425285 -5.2214103 -6.362382 -1.2243876 2.6244633 -5.2102985 -6.9702444 3.077123 2.0837052 -3.8624198 1.7646536 3.0892673 8.138172 4.867188 -3.8326638 2.3683193 -0.035225414 -8.050088 -2.0023382 -3.3570323 0.30257148 -4.264124 -6.201926 2.3730085 -1.4242576 3.0577247 -3.3200958 1.252783 -1.2716274 -2.7593114 10.347822 5.904917 -0.22020458 -0.7396776 5.4732585 -3.2932367 -4.17058 -13.054998 -3.8411756 -5.0486665 3.135756 0.7896189 -4.3706827 -9.616045 -0.13483611 7.519019 2.0685115 4.8528385 -2.1846468 15.297573 3.8533714 -3.0187309 -11.877039 4.892135 -4.9010425 3.1517477 8.533609	Gibberellin A3 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A3. It is a gibberellin ester, a lactone, a methyl ester, a secondary alcohol, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A3.
443648	-3.3250175 6.218158 1.0782678 -3.5180702 2.005292 -17.460884 -5.6083617 1.7942047 2.3968768 2.205205 6.7477436 -10.731789 -2.7560234 15.092251 10.374562 -0.3987192 6.792171 -2.9005828 -21.760683 9.495118 -5.765939 -11.595173 -1.8297004 -9.724059 -0.9417552 1.2266119 -0.40712962 9.682611 -1.8350326 -3.5438735 0.33269793 -1.0134059 6.1161613 6.104044 6.125632 3.556013 -1.3842969 5.386733 1.9328538 -2.3345938 -7.218768 2.2662354 -0.7439667 -6.1375303 1.8019316 -1.4890124 8.051251 -1.3913696 1.5963153 15.96789 8.748234 -0.0787096 6.3482122 3.7331786 3.7537522 2.5625477 -8.5893135 -0.23591085 -4.0921855 -1.3088256 -2.8879077 -5.7054944 -2.2694438 2.8842967 -2.2454655 -1.5250092 1.5616032 2.6260564 -3.6577704 0.4577483 4.6937795 2.0818088 -3.2824714 3.334904 -2.8124275 -6.434494 -13.109436 15.297741 7.890174 7.2096477 -0.62390697 -7.6900406 -1.9363837 0.124041185 2.5353801 -1.9180285 3.977277 -2.2321095 12.786441 -5.7947526 -0.70540005 -9.443456 -1.124295 0.020656582 2.5761206 -1.1378287 4.6549754 2.539082 -6.951502 -0.2517575 4.168883 -7.449019 -13.484326 -3.2173445 10.270785 3.0719044 -0.982813 -2.347764 4.467246 -1.1893482 -7.8444104 0.022301704 -0.56580114 -2.3975947 15.191607 -9.484355 0.5145161 1.0644057 6.9199405 10.497053 8.237384 0.9662258 -10.833324 -3.9900973 10.782313 -14.480793 9.011022 10.687964 -9.747903 3.6766427 1.5998478 3.1981995 -12.41333 4.2172356 19.351906 8.362004 0.11309196 -7.6258993 9.716396 12.094972 -6.9046454 -1.4632051 0.25420165 6.193924 20.704134 -10.114777 -4.484482 6.0457506 -11.547769 2.6865046 14.309444 -2.3950424 -17.960129 3.9918349 -4.3519487 6.767232 13.051692 4.197925 6.4069448 -10.597045 -8.555683 0.80529255 -4.088702 -3.7257981 11.595146 -3.5123959 22.158474 6.1728883 -4.0878496 -5.072354 2.645114 6.380455 10.884612 -4.114591 1.872017 -0.1495269 9.660452 4.3851404 -6.0706825 2.8405945 0.17837973 -1.5162623 -13.416084 -3.5027096 5.0899944 -3.1786852 -3.9982886 -1.3669735 -0.38891822 1.4044535 8.670746 0.30794895 1.3795443 3.2748308 -7.834575 2.1493468 4.8055987 -1.7670246 -1.2438596 -2.3349643 3.7695749 -10.074268 5.11195 6.1461344 1.7618605 -1.3425887 -3.7291353 -1.0455618 5.750197 5.6242104 -0.6743746 6.4201393 -3.1465313 -1.1503842 2.1594825 4.352818 -2.2314384 5.0310774 1.4838918 -7.53753 1.1672646 -9.941999 -5.92373 1.1893077 -6.9359827 -5.091042 3.549904 -2.571301 3.4870462 -3.6277297 4.1336255 10.453694 4.6449823 -0.8496958 -6.065816 -0.92475474 1.4371548 2.0934188 -5.1682634 -4.7388864 -0.837655 -7.496396 -5.104458 0.011245312 5.7420144 -0.57035077 2.829437 -3.8730085 -3.6122832 1.7787263 1.349213 8.174183 0.50622845 4.1024756 -0.874646 3.1309707 2.9235315 -11.696287 -1.8781312 -5.1258683 -4.092231 -7.0725727 -3.6699262 4.7139716 -7.8061585 -2.0716228 2.0198414 2.3613238 3.4407423 5.1007433 3.691534 -2.4503071 -1.3169837 12.143423 15.872883 3.9792256 4.0335054 3.3069005 5.4965186 2.4152527 -6.816072 -9.398471 -3.8178997 6.365711 9.524821 -8.348403 2.5147493 -3.0488667 11.884943 3.1308782 1.6764375 -0.89325416 13.752304 -2.6056266 4.4386535 -9.512379 2.724461 -5.0422397 5.8451223 4.8372364	Pelargonidin 3-O-beta-D-glucoside is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanidin glycoside. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.
443372	-1.8913727 2.9434063 -0.8098936 -4.3371453 -0.0963504 -3.5909588 -2.5823765 1.2715476 -3.3367069 0.39621457 6.1637783 -6.155029 1.1599785 4.408396 3.3630846 0.5012817 0.20819628 -0.687358 -7.7926917 2.9150596 -4.4785743 -4.1750646 0.061778247 -4.4934835 -0.62228394 0.52371854 1.2251639 6.087468 -2.2652962 -2.410351 1.120292 -2.335284 0.27626872 3.6826684 1.8958269 4.1432953 0.22679374 1.5057449 -1.6287932 0.3366793 -2.0568135 -0.45992857 -1.3921225 -3.9687526 -0.8151612 -1.6837785 5.1812673 -1.5168338 0.95724845 7.0652723 4.387714 1.5941535 1.1239228 1.075901 -0.2932937 0.80447686 -0.61952317 0.10526292 -0.91738206 -1.7608023 -2.2624815 -2.9997387 2.0285335 3.033554 -0.15623638 -0.6827496 2.1629577 0.72776806 -1.2467021 2.1134055 1.6230056 2.7335691 -2.6709714 0.99493563 -2.5516045 -1.4464909 -3.7006376 4.8711605 4.4034142 5.8053102 -0.7412643 -1.0665226 -0.34965092 0.67672884 1.0478462 -3.1048446 0.7529469 -0.9234881 8.25637 -1.4278153 -1.996969 -4.395021 -0.4642652 1.6706578 1.3833032 3.843754 0.31235364 1.5503176 -3.8752398 1.804367 2.178582 -3.7884223 -4.6795835 -2.1748567 2.511327 -0.44402117 -2.9655674 -0.81066287 0.27702153 0.07877159 -3.5496838 -4.6952314 -3.8359785 0.22750758 3.920136 -2.4651663 1.1138743 0.7956634 -0.68209475 4.202476 1.3371702 0.62080675 -4.083182 -0.40077758 3.5532598 -4.384174 3.9682872 4.878975 -3.0636325 0.893427 3.7088664 -0.29510128 -5.7478504 0.32003802 3.7895799 0.94466174 -3.3827205 -1.7775031 4.89035 1.7353221 -3.7114153 -1.6722275 -1.5527315 2.6652813 5.751841 -7.498233 -1.0524865 1.2122449 -4.7331614 1.281716 3.4868531 -2.0454977 -9.060499 3.742334 -1.1280025 0.7760886 3.3748877 2.1243222 -0.15579808 -4.9647365 -0.84332687 -0.11781303 -1.2699119 -4.258701 4.133859 -0.8727241 6.3590775 2.9477637 -0.073118486 -2.5556395 -1.9164262 2.1984272 2.9566624 -1.2426274 -0.40156272 -1.560302 3.8717966 1.9101028 -5.369661 -2.277246 2.7946372 -1.4851704 -4.885835 0.08193444 3.0487945 0.39073062 -2.2066884 2.193581 -0.012996307 2.8527284 2.6226223 1.9426334 0.21926376 -1.8412788 -2.8409147 -0.13122971 2.4703197 -0.002967149 0.45799842 -1.0785073 0.7037755 -3.7300544 2.6468377 2.4946518 -0.6214455 -1.6605232 -0.9921041 -0.84610546 2.9458077 0.8065332 0.38611034 2.0893357 -0.39378306 -0.034320205 0.38146406 1.5277393 -1.9218199 3.3921015 0.46067804 -1.5851277 1.9312385 -3.4386408 -2.6710515 -0.0206709 -6.384422 -0.043377988 2.844278 -0.0107785985 -1.2767023 0.044247054 2.1609793 5.5582523 -0.4121552 -2.383257 0.41120064 -0.57955825 -0.20896417 0.8105279 0.02689302 -1.742515 0.2680391 -0.35623136 0.2487129 -1.5651324 3.0576816 -0.073317215 -1.2579343 -0.7754391 -1.7355374 2.5125706 1.8808537 4.5517893 2.1095133 1.878732 -3.400823 -1.3345416 1.818755 -2.76603 0.89281887 -0.47455844 0.6327642 -2.08173 -2.7137313 1.5643106 -2.2587442 2.1492 1.9733341 0.82798755 2.693173 1.593006 1.9042807 -2.770457 -2.229879 3.7578907 6.7219257 -1.6635505 2.7021818 2.4405131 1.9100986 -0.19219282 -5.4316564 -3.4016087 -2.817797 4.2289467 6.165255 -2.0689852 0.41873422 1.2883022 4.9003987 0.21564613 1.8703564 0.54048103 4.433221 -4.164147 -0.70963246 -5.2826815 0.024979323 -0.25014105 1.2733185 1.5954198	L-isoprenaline is an optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom. It has a role as a sympathomimetic agent and a beta-adrenergic agonist. It is a catecholamine and a member of phenylethanolamines.
70788993	-9.533747 22.706589 11.125944 -5.0098324 -2.653644 -58.985348 6.580793 -0.9349835 32.80416 13.833651 2.3546095 -14.744339 -26.221949 13.962862 13.337673 -6.829574 16.347738 -25.70015 -69.082954 34.68889 -18.051361 -49.11208 -34.987907 -16.563143 -24.05004 7.2875586 11.931984 20.66465 3.886347 -21.031437 8.858343 -10.651757 7.157877 27.865072 47.71868 3.6870422 -15.968498 32.119728 5.877605 1.8301071 -31.977074 15.779605 -1.8823776 1.5896944 -11.314078 -0.2680871 -3.1255105 22.84879 -7.9569016 61.032734 24.93731 -8.859267 30.232727 9.175935 44.12483 1.6315718 -8.705044 33.57058 -10.906678 -8.444241 17.19004 -23.070618 6.286688 21.11148 -21.167479 -0.02163583 18.37983 10.7817 -0.6329495 -20.581488 2.778447 14.368214 -35.489826 10.689353 -1.2063658 -18.05807 -50.48495 32.020313 0.6737626 9.276292 -31.866318 -23.493492 -16.411886 10.747833 19.38715 -11.493927 25.992702 9.543656 27.76121 -7.680993 -3.6775856 -0.63249445 -0.94129074 15.143724 -6.7950664 -7.853424 26.66251 6.58448 -3.5837731 -11.950944 31.04249 -3.569877 -42.494213 -5.485987 24.73188 9.022148 -8.999292 4.432094 4.287956 19.378391 -22.804 15.172303 7.118266 -4.572302 44.215523 -28.261501 -13.4976425 18.545666 30.72511 24.956848 24.600689 11.118644 -34.08192 -11.226867 23.674606 -55.63773 48.734158 28.906929 -35.47713 25.445663 1.1279477 17.20896 -43.791065 50.973278 63.930813 9.748454 11.908783 -9.741128 54.534092 40.246456 -22.95977 -2.6253834 9.062478 16.794268 65.21859 -30.564945 -22.202888 49.729424 -35.353622 5.308491 20.633198 14.717523 -32.542965 13.450342 4.9602575 15.709614 56.06307 32.43187 59.85393 -13.801227 -56.470356 -0.4039695 -29.019615 -2.7408168 15.824524 -9.418809 81.77623 22.847046 -36.392082 1.4082143 22.847641 33.138996 27.428665 -7.273679 -11.284909 1.322214 47.289536 44.211792 -11.975148 -8.929824 -29.872173 4.2235885 -31.408678 5.4241095 5.177859 -7.2944627 5.6126957 -20.722284 13.509889 -0.6470415 23.030981 17.307682 9.91542 16.552828 4.0685225 22.078465 10.415035 4.4326634 8.17179 6.3611073 -0.0063518956 -3.1926916 17.047113 39.971844 16.174946 -3.7285519 -2.3767643 0.031577647 0.09895142 23.048183 9.38679 -7.965365 -20.765549 -9.817919 -11.76055 25.473112 -9.967939 -2.221112 17.514124 -14.647179 -4.5581613 2.1950412 -6.0056906 31.06976 -17.954092 -25.846342 -28.339598 15.015308 8.337792 19.365513 0.09396954 8.649693 5.0346236 1.7185681 -2.9338543 3.24389 29.34011 -1.5037653 -43.821693 -22.217787 -5.8320847 -1.1631961 -1.2182124 -9.395553 25.372173 4.34642 3.205721 -19.846043 -10.885877 -4.542647 14.098363 10.77898 -17.663063 18.107374 16.187405 22.293087 2.7352345 -41.420364 -17.19339 10.549427 -19.03101 -21.514477 7.238857 -4.5170207 6.2590485 -11.537468 21.093618 17.917883 33.0607 -10.987828 4.52601 2.9005783 2.4022355 4.7861233 45.7726 41.34081 -7.599962 -20.402548 20.747896 19.699324 -1.8430755 -4.415246 8.856541 2.6980686 30.448359 -26.830462 -17.814356 -8.496477 36.34662 8.455522 21.31211 -23.155128 54.800823 -8.249052 10.776139 -50.218513 -9.729294 -11.546098 27.285938 14.446141	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
145858	-1.7896614 5.3866982 -1.8292158 -2.3464987 1.0432144 -6.4722195 -7.082085 2.465884 -5.628431 1.9352958 4.524238 -4.151234 1.16508 6.432795 5.014695 -1.7220168 1.593856 0.7727056 -7.099789 3.5533216 -4.121772 -0.35621738 1.5741937 -5.148929 1.4940841 -1.0708168 -2.388021 5.4038153 -1.1826833 -3.6945748 -2.0398524 -0.64060086 2.8718424 0.752536 -1.4044197 3.4773333 2.860484 0.25853795 0.41771328 -0.1805748 -2.923429 2.4238157 2.9491403 -3.6470504 -1.6270418 -2.3409474 7.732085 -3.994616 -1.4121358 2.4451911 6.6242085 1.0528877 2.265946 1.9406037 -3.145304 -0.73849314 -3.8040197 -5.1301064 -4.86844 0.8834838 -1.0719894 -0.25907266 -1.1549083 1.2508361 -0.6438613 2.9019933 -2.1498327 -0.040839504 -1.8641407 2.2940195 0.37904838 2.7170904 -1.05984 1.3048773 -1.5816153 -0.63713896 -3.7385905 6.45986 4.468038 5.556128 2.8274083 -2.5783305 2.4178102 -0.58521485 -2.6483784 -1.6784954 2.0803282 -4.2348084 6.7189393 -2.0818653 -0.17346892 -8.703834 -0.18196626 0.20499305 1.5340221 1.0237763 -0.7016708 -0.35717005 -6.750539 0.30380827 -2.995994 -3.513659 -3.976696 -2.8983212 4.1027026 0.86793137 0.5449971 -3.9151528 2.613992 -0.8026668 -2.3362806 -3.8470519 -3.936701 -2.5925682 6.355203 -3.7673268 3.8165462 1.3055711 0.995299 4.779815 0.28685668 -0.6930589 -4.201421 -1.0427275 7.5435095 -5.318614 1.3361576 5.781343 -0.24209727 -0.66261846 4.143241 1.24874 -6.1084886 0.46121487 5.379941 3.6513777 -3.3383665 -7.0809207 -1.0528479 3.9784846 -1.1262163 0.3808549 -0.39247456 3.9612563 10.268182 -4.749407 -0.39585042 0.34501797 -5.1956973 1.4425883 10.133327 -6.266679 -10.781801 2.3765512 -2.7958632 0.818221 1.6740507 -1.0009587 -0.62213683 -8.113848 0.33109254 -0.7236514 -2.4973905 -1.8304809 5.917647 -1.7112511 9.044982 2.822911 -1.3572719 -3.4923368 -0.52475184 -1.5103376 5.8157964 -0.75322163 4.0484185 -3.0051455 4.182683 -2.0238364 -6.122393 -0.25033066 7.202743 -0.48128527 -5.6474895 -1.5508921 3.260681 1.667745 -6.8795276 2.3527439 -2.654747 -0.28434044 6.0455537 -2.8715644 -0.63155514 -2.3656235 -5.7080936 -2.8218837 3.5811267 0.001413852 -1.3635544 -1.1959732 1.9800601 -9.969546 1.5003142 1.4270003 1.5399995 0.8493734 0.26321566 -1.9613874 6.2476697 2.8591523 -1.1477897 7.519402 1.446662 2.1233132 4.523306 1.4562372 -2.4256241 3.8752341 -0.5426618 -3.6776254 2.7802362 -8.655948 -5.238605 -3.8327918 -5.7859674 1.4693257 6.684677 -2.6262488 1.8398703 -2.9813948 2.619744 9.040716 3.3355298 -1.061887 -3.2231348 -1.5632519 -4.188861 1.1222456 1.0381763 -1.2167809 -0.4044751 -5.96165 -4.0830383 0.60689485 -1.2255394 -2.4184535 3.0277116 -1.133434 -4.9936056 2.725986 -0.21239713 5.7622466 4.860946 -0.91494834 -3.5769947 0.6992519 3.7359738 -3.389418 0.39647004 -6.3663764 -2.2565176 -1.6942071 -5.2168036 3.5150075 -6.1763277 -1.6789818 -2.8392425 0.50836813 -0.046326652 5.2726994 2.300919 -1.9738821 0.4790158 8.160615 8.8515215 -3.4873233 3.4744718 5.9991484 0.99964124 -0.25151747 -5.8760405 -7.5372725 -4.1539106 7.5332155 2.5223134 -2.398741 5.1160846 -1.3914391 4.0498953 -0.02223394 0.7139562 1.5939438 4.9446764 -2.2263741 2.8468091 -2.4137924 1.9345454 -0.1688295 0.5283501 3.507847	Flavylium is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.
6993707	-0.6247559 1.0315199 2.9444835 -1.658302 1.9566258 -2.4347467 -1.3485978 3.1949065 -0.54172885 5.0622997 4.1724567 -3.5910077 -2.5553174 0.873569 1.2587863 -5.4987206 -1.0405443 -0.6653684 -4.5254045 2.561939 -5.0675497 -2.5311787 -4.9323735 -5.336624 -0.11803976 2.4796915 0.945359 3.244604 -3.8667352 -2.87948 -0.956198 -3.7833438 -2.4781165 3.4102411 3.2596228 1.8371248 -1.3853974 7.799424 -3.7636402 -0.6732945 -3.164214 -5.051924 1.8592501 1.0622277 -4.3591294 2.4003637 2.6000638 0.30080593 -1.6752584 4.5206027 1.493526 -0.45407772 4.734111 1.7477223 -0.57775974 -0.9563354 -1.0937135 0.6907784 -2.3826067 -2.2325625 0.72279423 -0.6027105 0.757764 1.3812484 0.29394096 -0.20913233 0.5010805 -1.3654581 0.397668 0.33702406 0.89270675 -1.9404538 -1.127108 0.6990869 -2.1115036 -2.060354 -0.5712637 4.749615 3.526582 2.8634841 0.7871928 -1.7293355 -1.5019435 1.0457199 -0.5977047 -0.7118231 -0.14719892 3.3539221 4.3787184 0.7942214 -0.66491526 2.0701878 -0.39225686 -1.0077655 -1.6613603 0.8514359 2.0080354 -0.19454117 0.5216251 3.347938 -0.23386374 2.1366088 -4.624549 1.6664401 -2.564792 1.5153666 0.753247 0.3527704 1.8162369 2.5251937 -6.049309 0.2589395 -1.9799181 -3.1390004 3.265474 0.38745558 0.2603346 0.8027818 -2.2942142 7.1271677 5.96875 1.2030689 -4.880834 -1.0957273 0.99474937 -4.5555344 5.868708 -0.37589908 0.3828106 3.1212754 4.48529 -4.276015 -2.009792 3.5506415 2.3940744 0.5086764 5.07842 -0.20832255 6.606356 1.6354697 -5.786024 0.8306968 1.8683985 0.60383445 4.7166157 -1.5499022 -2.871201 6.1985397 -2.586504 1.7834213 3.8346314 -2.375233 -1.4149547 -1.8089194 -1.4640354 1.0350649 3.6953142 1.5307654 5.897548 1.1206279 -3.0613103 -0.3587644 -5.014311 -0.7117708 3.5928183 -0.5922601 2.969295 2.117985 -3.6590762 2.7581165 4.265539 2.8643491 2.0031662 -0.9730346 -1.4312174 -0.07112103 5.7862015 4.9655685 -3.8290205 -4.2900534 -0.7938045 2.9988346 -2.381499 -0.32528815 0.37569648 0.41428408 0.951018 2.4749136 1.7658359 1.0776646 2.8050609 6.016477 -1.6433728 5.685812 -1.2730733 1.199761 1.6319095 1.3683654 0.35450542 1.2992547 -2.5459614 -4.9311438 4.84964 6.0044007 1.5911182 -0.75138116 -1.1778042 0.5157367 -0.3989728 3.0076828 -2.7916026 0.21214357 0.41379374 -2.957893 0.019466273 -1.4102222 -1.6177828 -0.886173 0.33990777 -1.8413683 -1.0217298 0.38354713 -2.9518616 3.4711196 -4.187033 -3.883682 -1.4288795 2.212353 1.8897705 0.37945247 -0.49737257 1.674395 -0.5254349 1.2395277 0.5796964 -0.9420966 4.415526 -0.4648899 -3.0893493 1.1337199 1.9889299 -1.773132 -0.31453753 -1.9474572 1.5818294 1.7651485 3.1181026 -0.29041547 -2.607097 1.4050108 4.03684 2.8760865 3.259943 1.4930147 -1.0975366 -3.3970172 2.102359 -4.6601357 -1.8289056 -2.2156506 2.6237702 -2.679168 0.456573 -0.91669863 2.4727097 -1.0264266 2.0586822 1.1169004 4.294212 1.0711482 0.5086047 -2.1190298 2.245323 3.850162 7.034417 2.436918 0.41819614 -1.9873413 0.9647957 -2.487404 -2.9287374 -2.1240542 -3.4168427 -1.0820329 8.064969 -3.637635 1.5074618 -0.0006419718 5.9834766 2.572552 4.4361105 -0.4355192 4.791123 -2.9763985 1.8004605 -5.0599837 -0.4114441 2.5046928 5.119209 2.6554508	2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate is a BES and a 1,1-diunsubstituted alkanesulfonate. It is a conjugate acid of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonate. It is a tautomer of a 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid.
25244760	0.39483678 2.0227475 0.14130789 0.3178497 -1.0340717 -2.9854527 1.2711197 1.3255 1.7271404 1.4985857 1.5769763 -0.79629576 -1.7504917 1.8539667 1.0561609 -1.0331779 1.0068767 -0.976391 -5.2419367 2.8959792 -3.1776676 -3.717575 -3.5215313 -0.2933708 -3.0784116 0.6053007 -1.4498541 1.4908274 -0.30225754 -2.3102384 -0.4269603 -0.2581747 0.90770113 1.9888123 4.0977263 0.18643482 0.040472656 1.6995801 -0.14638561 -0.4725025 -2.8064158 1.3715631 -0.26978293 -1.021826 -1.5170861 0.11709687 1.6277076 -0.65082717 -0.07991208 1.2419605 2.7794733 -1.5386156 2.05718 0.2690704 3.4848619 0.10214487 -0.90793085 -0.01690802 -1.8940955 -0.34199655 0.5170428 -0.86405414 0.49559307 2.2149694 -0.6750904 0.85458827 1.0497217 0.9422089 1.3296196 -1.5045866 -0.17961755 1.5167007 -3.9664414 1.0550174 0.23784865 -0.83678734 -3.7690005 1.9154406 -0.23022339 1.1483012 -2.0615044 -1.1085038 -0.7702831 0.25250852 0.21487667 -0.7688394 2.345494 -0.19864757 1.8173404 -0.7158301 -1.1363915 -0.08850798 0.45975173 -0.4453744 -1.5389776 0.32894027 2.9728136 -0.5000369 1.836621 -0.5899169 2.6754494 -0.050321117 -2.169635 -0.24072845 0.49452418 0.12738743 0.31884825 -0.81108594 0.6477267 2.3054159 -2.5391273 0.3863294 0.26494384 -0.03148648 2.8245223 -0.42704567 -0.5461965 -1.0085325 2.1253502 0.99147594 1.6804445 0.6269995 -3.976839 0.23914705 0.99487406 -3.9073396 3.900519 2.2668228 -1.3831755 1.9425541 1.1933345 0.06394407 -3.6340363 3.2206705 3.9853983 0.41977337 2.8829436 -0.472557 3.0809896 2.2800636 -0.07268175 0.38117558 -0.46907842 1.5044434 3.8321939 -1.8707862 -1.5087687 4.641924 -2.813301 0.39686075 2.2865655 0.5254956 -3.3191438 0.099160835 -0.7234415 1.1766399 3.0458794 2.5483885 2.4632258 -1.6323904 -1.9051181 1.1691012 -2.6894379 0.18178128 0.7792007 -2.1109147 4.9447 2.0468035 -2.9947767 0.09934287 1.8191931 2.9339013 0.9940099 -0.076708704 -1.1595862 -0.834494 2.9895632 1.862479 1.9074517 -0.16421002 -2.0122972 0.4455472 -2.0558596 -0.5502703 -0.16382341 -0.40303412 -0.23868388 -0.3882107 0.72616166 -0.091996185 1.585591 2.9200337 0.96152633 0.25895676 -0.039392933 0.6130106 1.4129683 -0.59595263 -0.63656574 0.07851955 -1.4736493 -1.0179431 2.6528592 3.779358 1.5940892 0.76193124 -0.69107074 0.0076588844 0.9076641 2.3317955 0.19802855 -0.3550529 -0.999891 -0.7299803 -0.5069968 0.81499404 0.42086783 1.9176447 1.7321436 0.7551755 -0.84615785 -1.5977246 -0.04574795 1.5830545 -1.7572918 -2.175984 -1.535861 -0.59066576 -0.059029415 0.09040211 -0.10772231 1.9540108 0.5136555 0.7900825 -0.6144708 -0.73493177 1.7832922 -0.6223193 -1.77541 -1.3366576 0.25730643 -1.120725 -1.4063146 -0.57002765 2.0605497 0.10126782 0.9012335 -0.64841574 -0.3900547 -1.778578 1.4656959 0.33034658 0.60148877 1.4058164 1.1779677 2.097261 0.12503135 -2.639102 -1.1314697 0.3562321 -1.6300733 0.31520545 -0.52821946 -0.28364342 0.80157256 -1.1020659 0.9335301 -0.61029494 2.1367743 -0.32962787 -0.49664706 0.35336247 1.7976334 -1.7820469 3.0231662 1.259122 0.38583446 -1.842574 0.17084599 0.8417585 0.44574088 -1.7192658 -1.0442231 0.9628958 1.6209983 -2.5379622 -1.1541082 -1.0221506 1.8426512 0.52593267 1.3004405 -1.4111326 1.9259506 -1.7449245 0.7417259 -1.8059899 -1.1068639 0.79950535 0.45583197 1.3293169	(1R,2S)-epoxypropylphosphonate(1-) is an organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3. It has a role as an antimicrobial agent. It is a conjugate base of a fosfomycin. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(2-).
135921688	2.0364902 10.23008 -3.0228183 0.37001503 0.99232227 -9.575836 -3.2466452 5.6795835 6.789207 4.207438 4.577748 -7.462059 -2.9858024 12.311887 1.427825 -0.071954325 4.4089546 -0.72660464 -16.939445 6.6913834 -5.941145 -8.038556 -9.852137 -3.2756882 -7.6272435 -0.18856126 -1.091796 6.835237 0.8607532 -3.9176404 1.3912493 1.6160983 3.7346485 6.8282146 10.449361 1.500206 0.5964277 4.3322353 -0.027469456 -5.451019 -3.0153553 2.8185658 -1.2524635 -2.7757483 -5.3211565 -0.29953885 3.4861228 0.17808472 1.0501126 3.971433 7.1101995 -4.158065 3.753815 4.2570806 4.93182 -2.6608033 -1.5837679 -1.72375 -5.8900514 -3.7380538 1.4023451 -1.543437 2.7893324 7.4377255 -4.0617366 -0.89340997 0.16454522 5.1302524 0.68554014 0.030902315 0.3020351 1.7633163 -8.84285 0.39917815 0.32433307 0.5937346 -7.762147 8.306777 5.203492 3.806916 -3.277229 -6.6647058 2.3117976 3.6483579 -3.227924 -0.68248373 6.0701084 1.3464873 5.8539867 -6.4928617 -2.2074714 -1.6609986 1.1686538 -0.37136897 -4.2827463 1.1576017 4.4346533 -2.2393782 1.0921415 -1.6567367 2.4030566 -0.816286 -9.5457945 -1.0294864 6.438807 -0.55428284 2.5695794 -0.009546459 0.53840196 6.03678 -6.1824703 -1.8362436 -0.5888458 -2.4691207 11.114513 -4.913438 0.48753327 1.0138179 8.371932 5.49096 6.376026 -0.36406627 -14.812129 -2.5133862 6.978472 -6.4664254 13.270347 3.6992464 -3.884693 7.399206 3.3637862 2.7876492 -11.877312 7.846887 15.691967 1.0859575 6.7686276 -0.83992314 8.436531 10.711661 0.6747302 -3.472887 0.49175453 6.8239427 10.086112 -1.2085139 -5.003816 11.677111 -10.265937 1.2807375 7.9850335 2.3107004 -15.278723 -1.1285062 -2.4548905 0.875094 12.177996 6.111566 5.731343 -7.090611 -4.4904423 -1.1317136 -12.811814 -2.3923585 0.9253655 -7.489593 15.570309 4.948409 -5.353386 -2.8851686 2.3857684 -0.40794176 8.056639 -4.4602733 1.2527367 -1.2922574 6.9050536 2.6916888 4.7848163 5.7166038 -2.846306 -0.8814039 -1.7403011 -2.0799062 6.919374 -3.59407 0.8403803 -2.154802 1.9816538 -4.4672823 8.331476 2.311593 0.13717277 -1.9625752 -4.1788306 4.5633416 -0.016124217 -3.7086458 -2.1297987 -0.47092462 1.5552459 -5.1491404 5.555357 6.2727914 4.820368 3.8628583 1.2578502 -4.3877754 6.1848254 5.2790728 2.8143244 4.7269635 -0.775403 5.925372 1.5395873 5.8652034 3.074792 4.3872037 -0.23859727 -2.9685082 -2.0637662 -13.785962 -3.183266 2.8933225 -6.4753885 -7.110223 -1.0375187 -5.9177446 3.02463 -4.368639 -0.1374163 4.030138 0.46009156 1.7054714 -3.0906866 0.85423005 6.249917 -0.8896431 1.0079535 -2.5585566 1.2466809 -7.1627917 -4.770524 -0.07894251 3.8587842 -1.4366262 1.49835 -1.630851 0.80717677 -1.9192277 5.6320786 2.2632146 1.5318838 2.5979118 0.4614509 5.3669925 0.40609008 -10.739183 -1.7964178 -0.8348333 -3.7678876 -2.4634538 -3.8437734 3.6986752 -2.2758505 -1.2512835 1.4737427 -0.35493922 2.1600409 1.2819372 1.3876983 3.6237917 2.9586146 -1.812517 10.693511 1.8093392 3.960458 -5.879725 -0.94238204 -0.3694066 0.79575723 -6.1615906 -1.6648906 1.7641581 2.4583826 -8.039452 -1.8912988 -3.5001388 2.576897 -3.6766808 -0.5469364 -4.869388 9.631689 -3.2999623 -0.6034709 -7.075521 -0.5891151 1.3903723 -0.044898428 2.36455	8,5'-cyclo-2'-deoxyguanosine monophosphate is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dGMP. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aromatic amine, a bridged compound, an organic heterotetracyclic compound, a phosphate monoester and a secondary alcohol. It derives from a 2'-deoxyguanosine 5'-monophosphate.
71581096	10.622301 21.283798 8.421016 -15.221882 9.672939 -27.785547 -5.8032265 23.059597 -0.38329908 16.231573 21.436035 -22.422134 -0.6265496 1.6979146 2.839465 -15.200065 2.0462573 6.0922956 -38.191906 9.510212 -26.627522 -22.253057 -17.695608 -31.38873 -17.930628 17.656048 4.7620234 25.069904 -14.581795 -19.955011 -0.31601727 -8.375059 2.060058 20.645767 24.000755 14.3989935 -2.8337696 35.552868 -3.068505 14.523147 -16.758007 -11.684272 -3.8109634 -9.589823 -27.756224 0.7656881 4.5266023 2.812448 -4.9921327 14.123864 29.666237 3.1012123 19.644045 16.625353 23.524553 -14.269018 4.9030914 -4.512507 -7.330282 -14.063279 3.1060746 -23.593988 9.019926 25.715849 5.1247783 -0.48710877 5.5354414 0.41243836 8.688054 -0.47071913 0.08436086 4.0716925 -23.074171 14.549228 -4.072154 2.2452044 -18.710745 12.469222 7.103547 6.865535 -16.155483 -13.952656 -1.0706161 14.698675 5.408449 -2.5834482 16.013659 12.091043 27.781307 -14.782057 -0.92813534 8.36679 12.983805 1.8490376 -6.9161253 -1.5162888 16.746313 -2.8674414 11.614338 13.130268 15.63077 14.1893635 -15.67049 -1.9243743 -13.971155 2.969808 3.4241946 -0.8312516 12.848313 31.872044 -22.799246 3.5413208 -20.619274 -3.4125385 17.055496 -0.73958963 -3.1745524 3.8392122 20.057346 23.572172 32.35106 1.3961961 -33.186417 -2.107172 15.268161 -38.87171 34.893925 26.556696 0.77450246 26.553436 25.712233 -9.553998 -20.68849 22.788797 30.926676 -0.9165427 14.228345 3.1767578 40.299164 13.259446 -8.356077 -4.2924147 4.1382217 21.974596 38.085644 -38.33607 -10.415823 37.989796 -29.867817 4.3752894 18.898426 1.707928 -27.842388 3.939971 -12.673167 9.739598 24.148987 31.140081 37.945557 -10.395652 -23.7824 5.2706094 -26.533392 -19.334087 17.917515 -10.126454 31.444887 22.662937 -23.060549 7.7419477 11.395638 21.322956 9.216354 -6.2021794 -1.20203 -7.837931 38.064808 14.891402 -13.906082 -21.476822 3.9383721 1.0853732 -12.288758 -1.9531295 19.703676 6.109602 -6.103115 -2.1072063 9.432191 10.680862 17.03499 26.703747 -1.9496477 -3.268477 -9.669253 5.699486 2.8242474 5.3278394 3.4092646 -0.28691146 -19.057175 -12.496262 14.895874 20.799828 4.489079 -6.7255683 3.9841125 -1.799275 12.497558 13.715506 -3.1064913 1.0977578 7.011394 -7.8548617 -0.27283552 8.838318 -13.66304 4.5056148 22.559303 -4.429997 -6.292808 -0.31609294 -15.30128 11.994167 -36.996613 -7.3996644 -9.0689945 -0.17489837 -7.42949 6.961312 -2.2523546 14.920871 -13.201472 -11.791474 2.002573 2.5396829 31.100374 -4.0254936 -6.3405337 -1.785884 6.844054 -4.5043793 2.0736547 -9.722343 16.025368 2.994331 7.1532702 -9.057622 -7.9565244 7.5410814 20.527012 5.9340134 3.8836772 1.8608527 -1.7470825 4.845628 11.344911 -27.61709 -12.89778 -10.3426485 0.5624579 -15.460006 -2.4878082 -8.660686 13.498807 -4.5569096 5.3719907 -5.1329494 18.08493 -10.0014305 -7.2394137 1.7806976 16.80834 3.2790341 21.178946 17.087118 -6.3327794 -18.637972 8.485247 -1.9409714 -3.7840679 -8.843191 -12.4945965 -3.855187 22.288752 -3.5780697 2.3936496 -8.025886 14.620691 1.228824 26.572765 3.7923396 19.747337 -5.3066545 8.566601 -24.657482 5.2370143 8.021153 11.215086 14.380723	3-oxo-octacosanoyl-CoA(4-) is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a 3-oxo-octacosanoyl-CoA.
54758647	7.1975822 19.097324 6.8322268 -6.7089024 7.3974013 -24.012022 -4.540779 14.728047 5.3911247 13.772867 16.140062 -12.851704 -1.8530012 8.268116 6.4428186 -10.34767 5.7033906 -2.5523748 -30.457 12.413344 -21.637928 -18.0599 -19.56872 -16.431705 -16.61471 8.628235 4.258788 17.666325 -8.350052 -16.05498 -2.3932166 -2.7206793 2.2998855 16.71637 18.744616 7.3660107 2.2661371 18.713673 0.4917704 5.8389955 -13.196216 -0.35911548 -2.7372816 -6.291932 -17.211826 0.6815757 9.217804 -0.78427047 -4.0870166 6.9883046 22.005798 -2.3314927 13.866296 10.776 19.406004 -5.3787017 3.6370568 -1.7145966 -9.650196 -11.875892 5.187129 -11.984909 9.304331 13.501697 -4.180741 -1.3579195 7.288364 2.0730348 3.7720652 2.0527112 0.660359 8.31517 -19.570927 6.256971 -2.2562015 1.5507462 -19.002283 5.139017 5.3272343 4.9996476 -8.634632 -10.344103 -2.2926476 7.4412127 2.5220706 -2.7733228 11.318203 8.762311 13.946923 -7.4671836 -5.0384655 0.39358905 6.0603642 4.191947 -8.173768 0.07788059 14.480034 -2.2014282 5.721571 3.3585453 8.807977 9.243358 -9.043297 -0.664015 -2.8732572 -3.902669 1.1350875 -2.1516562 7.533532 22.059235 -18.031221 -5.5466976 -12.244944 -2.0719419 14.040949 -0.4375894 -2.1606374 -0.687923 14.061558 12.208471 18.004711 -2.298915 -23.851603 -0.87368596 11.6055565 -22.284603 28.868074 14.4888935 -1.9488306 20.169333 12.489771 0.46169612 -16.871134 19.214943 22.729206 2.2538126 7.164586 -0.18735303 26.00283 15.868863 -0.11111906 -6.443913 4.2327 17.48145 27.151789 -20.787308 -3.9165847 26.098629 -22.13028 3.0892835 13.888553 2.044486 -22.047575 1.2949067 -5.381406 3.60244 16.22922 19.967825 22.22184 -11.307833 -14.720354 3.0845091 -19.856802 -11.405733 8.894394 -12.402178 25.97876 12.417222 -18.894754 -0.8542832 6.3173065 11.466675 10.411526 -6.8220344 2.081744 -7.7328343 23.641167 10.260473 1.0395478 -6.5115013 2.6957803 -1.040602 -6.3507695 -3.2013583 11.734371 0.61514056 -4.108358 -3.8835278 3.6235201 0.015216142 15.330924 12.357057 2.2108533 -3.8318157 -8.623519 4.3535495 1.6963905 -3.696837 -2.2868457 -2.684696 -9.615297 -11.757855 10.958629 18.083746 1.2893678 4.2170863 3.0740414 -2.442731 13.707403 12.853838 1.5871487 2.989236 -0.22011885 3.929192 0.40135852 11.536453 -5.2415867 7.4912343 12.868982 0.26679793 -2.2633603 -7.9881535 -8.8954315 7.2082076 -17.155542 -10.59158 -2.9895341 -0.2929976 0.75645953 -2.2165215 -1.0981706 13.309234 -6.5653915 -7.113611 1.8369242 2.4041228 18.219673 -4.878248 -0.6548673 -3.9614315 8.730913 0.8697239 -0.48369583 -7.7314906 12.37415 -2.2080426 4.854662 -6.659839 -3.5460496 -1.4005437 13.991989 7.3047843 5.8068395 -0.3232829 -2.6490307 8.241368 5.7971354 -19.95515 -4.903498 -4.428232 0.3345245 -8.285899 -4.262207 -4.6476593 7.1554027 -3.404591 6.738333 4.1752634 11.292407 -6.1900654 -0.1007376 6.242027 16.344978 1.1750245 23.057638 3.8941326 -0.074609876 -13.581757 -0.2618544 2.3452969 2.6259115 -7.835387 -9.582605 1.0208434 13.866797 -8.116171 -0.20338681 -7.382329 7.991196 -4.8734293 18.60749 1.3213849 14.505773 -6.7078648 4.1578627 -16.639929 -3.7739966 9.592323 6.67707 6.87228	3-(methylthio)propanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)propanoyl-CoA.
11685925	-1.3490179 6.7968736 -6.845743 -2.0698376 -3.2392838 -10.960307 -6.65776 5.2246346 3.6815972 1.0907574 12.3508005 -14.323724 -0.9290311 24.662268 11.801871 -1.1390557 17.035412 2.064118 -22.96359 7.0632143 -6.772255 -13.41164 -1.9535762 -7.9123073 0.69529176 -1.4461365 -0.45625836 19.800755 -3.0263517 -5.790474 -0.53480566 -3.064059 9.328857 9.817429 7.860901 6.3514414 1.9319391 3.7391343 0.29658014 -6.049814 -1.1248847 4.223948 3.9042969 -15.996184 1.8511502 -2.8670564 12.584753 -6.005583 4.695203 8.860993 10.758983 -5.047598 6.0844893 9.593889 -4.681821 5.367849 -11.763901 -6.8147693 -8.196492 -3.9801738 -0.6816535 -2.0017977 -4.3489766 8.44456 -4.953046 -1.9874141 2.359362 9.8356285 -2.9866807 6.0680037 0.54772854 -3.3021493 -5.8496866 -2.852449 -0.2906644 -9.260901 -8.011256 20.307085 17.822927 15.870038 1.7652423 -8.508239 0.11762377 5.287932 -1.0074289 -4.567403 0.095249385 -8.831086 16.953255 -7.9797726 0.22869441 -10.197934 -2.4084485 -1.0215759 1.9436153 7.9340243 1.9133292 2.076512 -11.396935 -2.4431293 -0.41486654 -17.396666 -15.976386 -1.6286792 13.476127 5.056505 0.9359493 -9.272314 1.4748635 0.30553976 -8.910257 -1.8647904 -3.6767027 -3.603839 16.947594 -10.360383 3.7236397 -5.533993 8.363157 18.763752 6.1328926 2.297721 -12.25859 -3.764323 17.516382 -14.220087 14.228204 7.494239 -7.0817046 9.965345 6.62183 2.0257795 -19.640076 3.428872 23.296345 10.595511 -1.5425571 -5.6791773 7.5549707 20.178968 -6.1076427 -6.115445 -2.2732258 12.925917 15.338902 -8.789886 -5.635037 4.418325 -12.362817 -0.8598096 9.06499 -4.452953 -31.676802 4.4084377 -4.1738296 -0.42879537 12.410867 1.9722173 -0.56397474 -17.182955 -4.6684427 3.714535 -5.8304887 -9.054468 7.739315 -7.177543 22.449047 10.00996 -8.46131 -12.629596 -3.7635808 6.180467 11.223467 -5.869942 0.933041 -3.3786895 2.3568835 2.6435213 -4.842522 8.654932 7.217557 -4.2339096 -15.430948 -6.556603 8.647267 -7.2902617 -14.639007 8.157223 0.57866955 1.3194165 13.2415 0.9331522 1.1868258 -3.2091057 -9.298383 -1.7466563 10.157415 -8.05201 -4.73463 -2.617639 6.171086 -14.335747 5.8572063 8.166234 -0.34551787 3.5331805 3.7472217 -7.354643 11.379352 3.9616377 -3.5045168 13.62122 -0.98636144 -2.6357641 11.949319 1.7605889 -0.34951195 6.7055507 -4.730092 -3.0710163 6.4029703 -18.045399 -9.761528 -5.681085 -10.564664 -7.452565 12.215718 -7.0871596 6.7507095 -7.513411 7.989622 14.289709 5.8833084 -2.9282365 -6.2466617 -1.052698 -2.4328938 -0.0500714 -0.31870583 -10.243294 1.2861278 -12.70099 -12.063879 2.0252447 -0.82000035 -4.6174717 7.078763 3.0901241 -5.138208 1.8617663 6.0055914 10.795291 6.009569 1.9453158 -7.7731733 1.7047646 8.200473 -13.988737 5.530161 -12.013368 -4.051205 -8.80661 -14.255017 7.7541237 -17.191029 -0.24014853 0.5287076 1.8301314 4.664097 6.8476 11.321171 -6.9952664 -1.8105282 23.430422 16.676586 -5.359297 8.491577 12.089594 0.017027676 -8.332193 -22.07884 -13.331321 -11.744154 12.026918 7.0605 -11.743126 -1.293041 1.6095605 16.318174 4.1802063 3.3533757 0.30755988 18.495049 -2.466859 0.9160205 -10.792357 6.460431 -4.045815 5.468185 7.2641587	Oriciacridone F is an alkaloid of the class of acridone derivatives isolated from Oriciopsis glaberrima and has been shown to exhibit radical scavenging and alpha-glucosidase inhibitory activity. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a radical scavenger. It is a member of acridone derivatives, an alkaloid, a cyclic ether, an organic heterotetracyclic compound, a polyphenol and a ring assembly.
124081729	-0.43244064 4.005487 -2.9652545 -3.6829913 -5.062375 -2.3604243 -4.662239 1.892055 -4.522755 6.6050406 7.159789 -4.2268405 6.473876 4.092808 5.410124 -4.718249 3.5716279 -0.18795022 -9.996491 -0.6948687 -0.29411155 -2.076099 -2.8142457 -5.8784947 -3.4262307 -1.9752811 -0.44899246 10.078808 -2.5348837 -6.700507 -2.6679296 -1.3641686 2.244837 2.4209 5.991459 2.6158705 1.1875864 3.1858602 3.2409406 -1.6906236 1.6599259 -0.7457517 2.4520738 -5.5712705 -4.433489 -0.40350723 3.885614 -2.4656594 -2.9061122 1.295369 7.8030334 -3.6615355 5.3434143 5.889411 1.1954409 0.20363533 -4.7860103 -3.5250583 -2.8347762 -3.596593 3.0952854 -1.8408444 -1.2801955 8.081683 -3.9256647 3.8324666 0.69942546 -1.3222976 2.2780902 0.07742336 1.5192188 4.0098367 -7.094794 0.34245315 -2.016772 0.45754856 -4.8897614 4.6193485 4.4396176 2.0816317 -0.8352071 -0.1868792 -0.12139197 5.4729447 -0.7846223 -2.224947 0.82703525 -4.8975587 5.950279 -1.3571312 -0.76518196 -2.8297076 3.9819522 -0.05598032 0.14741184 1.1005386 2.823858 -1.4377455 -2.9735062 -1.5470707 1.6450254 -3.2384374 -5.222403 -2.1724849 0.8078415 2.9894886 1.8038907 -3.3983629 1.9276344 3.36495 -1.7633982 0.8358305 -6.3639894 -3.9420364 0.91729355 -2.174002 -0.4235001 1.5924057 3.142135 8.221317 2.6503377 -0.64332914 3.0654645 2.1508243 4.4678016 -10.460775 5.6169095 5.8162556 0.3404395 4.284808 4.705327 -2.8639522 -8.38636 2.4903932 6.685491 0.15600999 -1.3581126 -1.7453672 8.996922 6.3147755 -4.08057 1.9599079 0.6164311 4.5236154 7.1109056 -12.641339 -4.299838 2.6411867 -8.229298 1.5007195 0.3492656 -3.3486116 -12.417964 4.8697224 2.2382596 -1.0597242 2.0971398 5.926241 5.8986745 -6.3307714 -4.711221 2.1492498 -1.6785232 -2.982491 2.6030219 -2.210225 6.0681143 6.861398 -4.8609543 -0.3347094 -0.0029847175 3.974456 1.862039 1.6882837 -0.3688123 -3.2288303 6.372286 2.5431495 -4.052503 -1.8747374 2.4554677 -0.12464576 -6.2988653 -3.1062024 5.557533 1.6566896 -9.912321 2.9457142 -0.7462301 0.6533011 6.468198 6.061228 1.27379 -3.4099824 0.815095 0.40022883 8.4416065 -0.93523496 3.3336782 2.8411365 2.9201849 -3.9355657 3.7584467 4.071933 0.27938306 -0.8919976 2.5845513 -5.5317006 4.5646214 2.2283862 -3.994752 8.005114 3.0168657 -4.8884835 7.5634956 -0.2634768 0.08085969 2.7913022 4.245184 0.38440356 3.7365062 -2.745539 -4.162603 0.23397933 -9.7179 3.347542 0.9563216 -2.0516675 1.9912521 1.5537386 2.3923566 7.3494496 1.5501771 -3.7961683 1.4473075 -0.016383935 -2.0220408 -1.6991032 -2.5173478 -5.507445 -0.2472968 -2.8370793 -2.9465656 -0.80203754 -5.1935325 -0.22748166 1.7477144 0.15594552 -6.36664 3.858735 1.7384875 2.6617844 4.187423 1.7922369 0.51361686 -0.27523363 3.8837845 -4.6815176 -1.0706533 -5.00952 -2.745423 -4.934613 -7.0604835 0.38361675 -4.5308604 1.8526329 2.1278594 2.1328921 3.4439602 0.71169037 -2.3043704 -2.5278864 1.4363365 8.252951 3.8674872 -1.5606695 2.4077365 8.083861 1.6869864 -2.8157563 -9.726858 0.8188853 -7.1204677 3.4797392 4.6980033 -2.3274198 -1.3619009 1.2606649 6.37871 4.5395074 5.399446 2.0581691 5.6522255 0.6213327 1.4084145 -3.4469976 2.5686693 2.5217779 2.317589 2.24691	3-geranyl-3-[(Z)-2-isocyanovinyl]-3H-indole is a member of the class of indoles in which the hydrogens at position 3 of 3H-indole have been replaced by 2-isocyanovinyl and geranyl groups. It is an indole, an isocyanide and an olefinic compound. It derives from a 3H-indole.
71627196	8.422651 26.042965 5.55433 -10.428915 5.585524 -28.522823 -7.2326503 15.600941 -2.732759 19.1264 25.320454 -18.61222 3.037312 9.455071 7.4788237 -10.454341 12.129882 4.9234104 -41.741875 16.311453 -19.06114 -18.93706 -17.919651 -23.344488 -20.091536 11.910285 6.0127788 26.885824 -10.6396885 -18.57399 -0.1349934 -5.2149286 0.46971032 18.581474 29.660162 14.017527 3.6634843 27.05084 0.36471662 8.3782835 -10.604646 -6.9608097 -6.8386426 -8.947122 -26.016703 2.4784334 7.023986 1.6134983 -5.1412177 13.844658 27.178385 4.627398 18.147413 16.084223 20.487782 -9.804556 0.6816131 0.117602825 -7.339422 -16.331724 4.569582 -19.889317 10.062422 26.245422 -2.6426537 -0.20077378 7.262829 2.190415 9.726502 -4.4777937 4.6562185 5.8099694 -23.645487 10.754595 -0.96107745 5.742494 -20.874535 16.221178 9.471133 8.436978 -11.325765 -8.841259 1.4052845 18.462427 4.4577613 -3.076544 10.342118 5.7161255 24.681082 -18.110453 -2.4302952 1.3238333 15.291939 1.8051736 -8.413641 -1.8121306 13.897614 -2.1700556 7.2548885 6.696584 13.75429 9.651515 -16.5268 -2.7880676 -8.213432 2.29293 0.87535787 0.26780593 11.817325 28.363585 -21.35919 -2.7963388 -22.038849 -6.752862 12.769403 -0.46582955 -9.433565 9.023757 17.975819 21.131065 28.955807 -1.191937 -21.808414 -0.12106554 19.623688 -37.67683 36.62141 26.320131 -8.477098 30.078728 21.39011 -6.3712773 -21.70185 22.053196 34.04745 -3.3419456 11.196156 0.3738801 36.625957 20.548374 -3.6892579 -5.284696 7.178075 20.571941 34.177155 -35.4122 -10.293393 34.31622 -30.349829 2.9434924 15.576709 -1.394755 -31.64586 5.84866 -10.511737 7.760036 19.72505 27.634752 36.182648 -15.392636 -23.301678 6.2715483 -23.376934 -13.899885 16.870901 -9.718885 31.265852 20.936 -18.561298 2.6404903 6.6809 17.487299 12.59746 -2.9594157 1.6044698 -4.073752 34.630657 11.634297 -8.3975935 -8.065614 2.321665 -0.18191344 -10.674755 -2.171694 22.278873 3.8317888 -6.0135584 -5.868348 6.1125503 4.3527117 17.221867 20.246126 4.71365 -6.497719 -2.7703888 12.594084 8.46227 0.53071845 2.5972176 0.26246816 -9.027961 -8.95833 14.44435 15.101365 6.2244344 -2.0722747 3.081679 -7.928778 13.893008 10.642561 0.996032 6.8955646 7.706928 -5.2055798 4.9202447 9.1995735 -4.9656243 1.403016 17.565887 -5.2667756 -7.0333576 1.2690692 -13.871207 11.441662 -30.42557 -4.792211 -13.218622 0.42066413 -3.1125464 2.5839095 4.703578 13.6226425 -8.5259695 -10.471037 1.4986097 2.583958 26.531502 -6.437643 -11.286068 -10.392692 3.8368123 -0.993146 -0.29825133 -6.9233937 11.110328 1.7723328 -0.57404894 -8.577154 -7.4327383 9.858616 22.33125 9.797281 3.5855284 2.019084 1.1875584 3.1822228 13.006768 -22.353016 -13.470641 -8.557946 0.7284077 -14.37576 -8.132308 -6.2369933 8.4109745 -2.4124715 14.534221 -1.111512 15.980076 -9.15939 -5.3010774 4.1122828 13.047636 0.25516227 19.139668 17.355118 -4.9834304 -11.572319 6.809733 -2.1489658 -4.764907 -0.012936508 -10.470698 2.4325058 17.874258 -2.5494075 1.923215 -10.970771 15.065013 0.8887643 18.02686 -3.1672165 18.512487 -6.4967875 6.7169256 -18.014627 1.1486869 9.103425 7.2476053 9.15936	(10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-).
11954142	7.389352 5.1776505 -1.6381769 -4.3257303 -6.5131307 -7.795767 -5.992344 -0.43183655 4.37724 8.928234 7.3034244 -3.5470035 -1.0462353 7.725225 1.2724413 0.56040716 12.09042 -3.5679035 -10.877073 5.9416637 -3.7194517 -10.379548 -9.401667 -1.5798985 -10.202821 -1.3633342 2.9399104 17.247862 -0.11048835 -6.386538 1.8913251 1.844308 -2.7529688 6.124853 12.295751 -1.5280123 -1.8099599 6.64457 -1.512543 -1.0993525 -5.2300253 7.4600735 10.770344 -1.9298555 -1.235289 -4.0860405 2.217839 -0.5609144 -1.1281545 8.104575 7.8545403 -7.2078424 5.989807 -0.9479648 5.8689346 5.4866366 -1.4923294 5.635509 -3.5887053 -0.04045242 6.938309 -5.3671994 -2.272684 13.175707 -7.8573875 0.18111984 4.389757 2.0886233 5.3732996 -2.9865298 -5.087387 5.0160255 -8.333706 1.235205 3.3523114 -5.536876 -8.924334 8.986425 4.2840843 5.6010466 -7.1706147 -2.5202186 -1.4759308 9.606911 2.9534993 -9.618719 4.8910966 -4.542735 13.310085 -5.501829 3.605077 -0.8509237 -3.2641137 5.330377 -4.8579144 3.5422626 2.5335596 -0.32415867 -2.8283823 -5.3424616 2.5279438 -9.989737 -10.063562 -0.39418757 5.1553903 4.947349 -9.408213 -12.636616 -6.5490503 10.654531 -8.546395 2.098383 5.349556 0.04241757 8.787101 -7.2237854 0.14834225 3.27705 6.666156 7.7015724 1.5096244 2.755194 -1.6505659 -3.8187718 7.304353 -14.251723 13.51593 5.594168 -4.2742143 10.529053 4.7445917 3.0450966 -12.661157 7.1691165 9.819292 2.924266 6.204876 4.7515793 11.388497 10.391816 -5.771662 -0.6869452 -1.7155032 4.4299808 3.4477282 -8.783449 -5.925132 7.942098 -6.571949 0.2651081 -3.747782 0.52543277 -7.476728 1.103648 6.7833486 -1.6635417 7.037585 6.318877 10.200983 -4.742494 -13.797195 1.4552308 -6.972806 -5.76701 -12.4546585 -3.5073895 12.302103 6.406013 -11.376598 -1.3182825 1.7270715 6.8203382 1.8080405 5.182413 -4.05475 -3.3031464 2.6769493 13.61519 -2.5775862 1.2287569 -1.7923615 6.4421697 -9.276236 1.2078818 3.2757301 -0.685606 -3.8429036 -1.10547 2.5789022 2.9914873 8.828851 8.189847 6.020672 -5.6418643 4.791791 1.5210028 8.03553 1.342254 2.489901 6.186675 1.8831913 1.0815518 5.348332 9.082311 4.765337 5.8864994 4.990437 2.1858616 2.8795762 8.821065 0.22908206 -3.8004613 -6.384385 -7.354355 1.731181 5.84975 0.816026 -6.000859 -0.1030754 2.8246658 4.3550615 -2.648216 -6.1031127 2.2327478 0.69161373 -5.3601546 -4.919164 3.3519661 0.24608737 8.161114 1.3165486 0.14568676 2.7154567 -1.2696015 1.907544 6.7546306 4.6844153 0.59654295 -3.382628 -7.7909546 -4.822393 1.2744017 -2.8220494 1.9141045 -5.902458 -2.8932106 -0.6543749 5.4035387 -3.5884798 -6.366708 2.4715648 0.88421375 -3.2943432 1.2325362 0.103647694 8.229194 3.6112437 -5.464101 1.8107667 3.0544646 -5.6709933 0.65246314 -3.7404678 -2.1430614 -6.709543 -3.0897636 -1.5693734 -1.507178 6.3286 -2.1861672 -3.1778908 -2.9239535 -1.8668889 7.6130304 8.3610115 -2.847384 -3.723347 -5.185274 -1.7173258 -5.573941 -10.413532 -3.7953157 1.0252271 0.9620044 -0.96196234 -9.452517 -9.100965 -3.7992482 9.44155 3.5752409 4.8957496 -3.1871676 14.649792 -0.31694162 -3.4029005 -14.814577 1.2900884 -3.5134237 2.163918 6.158268	3alpha,12alpha-dihydroxy-5beta-pregnan-20-one diacetate is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.
3037867	-1.4019732 6.3382435 0.18035382 -0.9212328 1.7741473 -9.577154 -0.668229 5.065496 5.2551103 1.7948631 1.7098316 -7.4619603 -1.7736467 7.441637 1.2856452 -3.3268473 3.7891927 -1.7620968 -15.474713 7.7404857 -5.0425816 -7.7591825 -7.869793 -6.415516 -4.129609 1.5869126 2.0001972 4.3756337 -1.8782035 -5.975769 0.6192656 -1.2720215 3.7558827 5.930619 7.546469 3.2820137 0.45614827 6.8244133 0.11676434 0.88792574 -4.4068146 0.99511284 -0.4758056 -1.0682554 -5.9924684 0.7047853 1.7316586 3.0811934 -0.8421704 7.0131288 5.857917 -1.3896937 4.1499715 4.1475964 5.0335126 -3.4433918 -0.59562075 -0.33020896 -3.5255797 -2.3389685 0.76985866 -2.4864962 3.8556688 3.1638172 -3.6122959 0.77390367 0.55156034 4.1905684 -0.47744066 -2.1366217 1.9022343 3.0397673 -5.602712 1.2961664 -1.068042 -2.1441374 -6.8569913 5.4789047 3.2639012 3.731967 -3.1501074 -6.7837677 -0.60819066 4.356699 0.36992332 -1.7322152 5.456211 3.3406248 5.2765846 -4.1617002 -1.4636835 0.1789461 1.4679517 1.9500061 -1.1351664 -0.7784344 3.185867 -0.3168066 -1.723809 -0.7036872 1.5416601 0.4431001 -9.886074 -0.7812263 5.2488756 0.38310692 2.2873707 0.3100777 0.5279858 5.3358207 -4.230413 -0.09673229 -0.703946 -2.5335667 6.688355 -4.623424 0.5104965 1.3882895 3.7814047 7.762336 6.220565 -0.010988928 -9.244758 -2.573696 4.907612 -9.014028 10.466075 4.569462 -2.8874521 7.764723 4.956997 0.92600965 -8.050586 7.976247 14.191501 0.59816974 3.8490438 -0.65052557 11.514979 9.578995 -2.0357993 -1.6836526 4.190188 5.463584 12.422501 -4.2738705 -4.6729293 10.067616 -8.575759 1.5141126 7.2542777 0.9267312 -12.016441 0.7212884 -1.7268758 1.5387603 11.5858755 5.448158 9.02906 -4.833299 -9.191747 -1.2181609 -9.708465 -2.7386522 4.6447554 -5.821205 15.916422 4.9871273 -5.4480596 -1.2401696 1.7830528 1.4758404 7.6785245 -3.5961902 1.1256194 -0.53601336 8.497054 5.7526984 -1.438416 1.2111145 -0.5425186 -1.0534352 -3.5151768 -0.18268368 5.273052 -3.0220292 -0.45085412 -2.7522583 1.4826326 -1.5411673 8.029947 2.362413 -0.51928014 0.4362112 -3.4217713 4.8682737 1.0663722 -0.122597724 0.30083275 -0.38471535 -0.3002404 -4.4313183 3.4832373 6.588497 2.035644 0.56555897 1.3550401 -2.4927218 3.3021815 4.6179113 2.4148371 3.3926752 -1.1342957 0.42909545 1.5617323 3.9059978 -2.432485 2.0510244 1.7348752 -4.393863 -1.414348 -4.736065 -3.9085534 3.5817175 -5.9820247 -4.8318415 -2.4245632 -1.3952255 1.385036 -1.8102247 -0.83819103 2.31467 -1.0234925 0.85551554 -2.6608436 -0.08659194 5.578365 1.1956955 -2.974348 -1.1923776 1.7124934 -5.7149653 -4.617796 -1.0475262 4.0887437 -1.0728014 2.9007964 -2.398988 -2.596379 1.1595023 6.167567 4.1352944 -0.05275348 2.5828989 0.2314496 2.6922023 2.7354095 -9.870493 -3.658433 -1.7346394 -1.6321304 -5.847812 -2.2430637 1.8347518 -2.5583994 -1.5290244 4.099246 1.9723275 3.7030685 -0.76969516 1.3773813 2.3722055 2.8589056 2.7675683 9.005189 4.423305 1.7833744 -2.4959042 1.0097022 1.0793626 -1.6526208 -4.0566983 -1.9226515 -0.28515628 6.636781 -5.4796157 -2.356759 -1.6890366 7.2980447 0.2556014 3.3321185 -3.753177 11.557296 -2.7359595 1.5638919 -7.7848115 -0.7396753 -0.7962931 4.327051 3.4960356	5-carboxymethylaminomethyl-2-thiouridine is a thiouridine that is 2-thiouridine bearing an additional carboxymethylaminomethyl substituent at position 5 on the thiouracil ring. It has a role as a Mycoplasma genitalium metabolite. It is a thiouridine and a glycine derivative.
636367	-0.7802102 3.452719 0.62474394 -0.3655661 -0.20556831 -10.008799 0.3354802 -0.09763061 4.6712627 2.0313566 -0.99847233 -3.5116127 -4.061528 1.5136851 0.60801953 -1.2478341 2.2270992 -3.9035492 -9.959388 4.288646 -2.388525 -6.1160436 -4.231094 -2.477982 -3.2873945 1.5315405 1.0708412 1.9826422 0.63934433 -2.3836765 0.37392136 -0.11071168 2.0085225 4.6718764 7.161462 -0.14551406 -2.3214355 3.1437778 1.9406452 1.1332824 -5.3288226 1.8602073 -1.3646637 0.4497403 -2.123424 0.28473032 -0.8404964 2.3927689 -1.4955024 8.466556 2.5410821 -1.0680829 3.4551122 -0.023216777 6.031601 1.0788132 -1.7599658 3.166113 -1.6487744 -0.7770628 2.1177027 -2.6952763 1.0124884 1.7373769 -3.838228 1.149549 2.135427 3.2915823 -1.6139631 -2.937865 1.5867633 2.6718569 -4.898211 0.9764456 -0.04423757 -3.3036642 -6.691983 3.988296 0.27610105 2.4531093 -3.9311101 -4.457957 -3.3186536 2.5325994 2.3174582 -1.3720057 3.201004 1.3249235 2.343369 -1.0382963 -0.8622663 -0.58048576 -1.4871008 2.277951 -1.0710363 -2.0182595 3.3555658 0.67973006 -0.31669542 -1.9482008 3.869663 -0.76306206 -5.8587904 -0.0892806 5.0569115 1.0355304 -0.07084145 0.93593955 0.104160994 0.91751754 -3.172775 2.253395 1.9528625 -0.5424773 6.377348 -4.8373146 -0.15703478 2.8449454 4.5504603 3.737826 3.3109584 0.38546813 -4.4479856 -2.416483 1.2973484 -7.0034175 6.7260947 3.8265216 -5.382611 3.2807105 0.73636514 1.812386 -4.404086 6.4411945 9.1765175 1.3501148 2.139143 -0.8476778 6.952183 5.5994725 -2.197793 -0.9858707 2.1323786 1.6143693 8.629269 -2.4698083 -3.8956976 6.101834 -5.428372 0.4881372 4.0026097 1.3943536 -3.1635697 0.43617606 0.24790913 2.148644 8.093521 2.4485524 6.987665 -2.9000397 -7.990319 0.58438736 -2.6001878 -0.9633846 1.9789327 -2.002279 12.355294 3.1788185 -4.5566807 -1.1879381 2.1774244 4.4932613 3.7524612 -0.25739518 -0.34599108 0.63333344 4.288846 5.157082 -1.5097772 -0.45593786 -3.8554227 0.13752341 -5.114625 -0.4591779 0.7239269 -1.8733733 1.1842295 -3.9613292 1.330329 -0.35663506 4.4814925 2.2837415 1.5963492 2.7474911 -0.78054786 3.2918766 1.9066911 1.3322775 0.9249105 0.14076966 -0.19234681 -1.0244843 2.008771 5.3911805 1.5616643 -0.08533959 0.19194402 1.6156251 0.96268314 3.967706 1.2863643 0.06635717 -3.202496 -0.9418968 -0.8862178 3.3582857 -0.96751124 -0.035069853 1.6783835 -2.4319046 -0.70850325 -1.7325329 -1.2269421 4.0502443 -1.7848326 -3.787222 -3.5920153 -0.35793173 0.86798584 1.2139636 0.19791692 1.2914214 -0.19086441 1.6829913 -1.2982059 1.4547 5.0254993 -0.5440232 -3.9477935 -2.2796047 -1.8215482 -0.61116195 -2.1796098 0.7177443 2.6078398 -0.18447652 1.0987271 -1.9265449 -0.937316 -1.4592674 2.3201172 0.8657295 -3.7954056 3.8334699 3.2281213 5.26698 0.6736665 -6.542258 -1.734323 1.8609526 -3.1943073 -2.5401113 0.9510074 0.41521645 0.36787975 -0.80510575 2.9989498 2.5285602 3.8415046 -0.019002147 -0.80725896 0.5378409 0.87342584 0.83932006 5.357559 5.330732 -0.21803923 -2.5550444 1.906483 2.5216837 0.09875995 -2.070501 1.3216891 -1.1529839 3.5784655 -3.9601545 -2.2906163 -1.9249793 4.280362 1.1339481 1.991347 -3.497238 6.74288 -0.5708637 0.72086793 -6.4756556 0.33677128 -2.0294807 3.3074372 1.980207	Beta-D-glucuronamide is a monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid It is a monosaccharide derivative and a monocarboxylic acid amide. It derives from a beta-D-glucuronic acid.
16727102	-1.835029 5.60792 -4.739399 -1.114577 2.5770352 -8.697774 -10.53793 2.1112452 -6.111767 5.5300565 9.801294 -6.2783637 -2.5542448 8.626912 2.3407187 -1.083807 5.656341 -1.6087198 -12.031757 7.95225 -14.712941 -0.81701654 2.227094 -7.405036 -2.5889838 -1.7856964 1.0738262 7.554977 -3.3665464 -2.38803 -4.7787547 2.82262 3.9029226 9.7274065 -1.4569588 5.87592 6.218639 2.5858622 -1.2141502 -1.6209418 -5.1739974 1.0067447 4.5728426 -0.09543332 -6.8563504 -2.7706091 11.644924 -7.113499 -3.3401372 4.766852 6.6538286 6.195794 7.1999726 1.3282619 -3.6871958 5.638259 -3.8459759 -2.8738105 -8.773034 -3.0990372 6.595476 1.1458291 1.2744422 0.22842726 -4.576911 3.407569 1.5003214 3.6202416 2.2437727 1.4651995 -0.18296027 4.0514 -1.02053 -0.0021570325 -2.8186429 -5.9816737 -3.8462741 9.124503 13.475377 7.152941 6.2496514 -5.883941 -0.31892592 3.0336223 1.5092647 -5.5072517 0.05563277 -0.102282554 13.8758955 -1.6440587 -3.0802283 -11.94501 -3.042775 3.8230484 -1.4569634 4.670367 5.4111013 -4.7362747 -8.865984 4.7613535 -3.7758734 -3.697981 -7.2146974 -0.0864429 4.3801103 2.3370216 -3.8550708 -3.3331254 1.2797755 6.8524804 -12.6072035 -2.10878 0.9733497 -4.910366 4.1953163 -5.7448063 0.6328863 3.0778365 -0.39550322 10.480528 4.9703174 -4.4860806 -9.258372 -8.534668 9.944912 -7.604793 12.389532 5.249267 1.0455911 7.5888414 7.903142 -2.361575 -12.088369 8.01259 8.643616 3.8139088 3.0277913 -8.392674 1.0294347 6.6389437 -4.502786 -0.6271685 3.9508998 7.7457967 13.394259 -7.4769588 -7.096041 8.466806 -7.2016597 1.2781793 8.29507 -10.282314 -5.1569657 1.558107 -2.3512056 -3.1567085 6.3665476 0.92904884 1.8231479 -6.1794305 -0.20878485 -2.769261 -11.396281 1.3030293 0.4824276 -6.0526104 13.354846 1.1820565 -5.676556 -7.201833 -1.0117314 -2.3837378 11.386564 -1.9060571 7.109017 -4.835574 8.345723 4.134318 -5.972475 2.3370547 10.069214 6.819046 -4.4468904 -0.7063253 8.656621 3.1567624 -6.6547937 2.7566595 1.8523133 1.665341 15.236679 3.1825397 4.448954 -6.066805 -4.989603 -4.3520484 5.775731 -1.4612119 -3.6651924 0.9290751 2.3512013 -11.76318 5.9038916 6.585902 1.690824 7.3452687 -1.1149888 -2.4222586 7.628643 9.532134 -4.3308783 8.6128845 0.08141039 6.1850944 10.187584 4.1302094 -2.666907 0.2513207 -9.083395 -3.3586173 4.4790316 -10.51528 -10.997606 -6.7033978 -4.8768234 -5.116334 5.898947 -0.9597288 4.4794183 -0.58456445 0.8283187 15.59511 4.3020782 -1.7922573 -1.7681341 4.3544884 -2.3178139 4.462284 1.1075952 -2.7361395 0.6956438 -6.67619 -5.3372345 5.511035 -5.876224 -1.1672561 11.06423 0.8028908 -8.908299 1.8578479 2.0968308 11.332931 10.810074 -0.43878812 -13.124618 2.4628017 6.091868 -7.776842 2.2561367 -6.4974947 -4.0343957 -1.1948909 -4.6257815 5.371426 -10.190097 -7.08192 -1.5991383 2.9168997 2.9433103 7.5724926 3.6168137 -2.5734432 2.342178 10.405374 17.736755 -8.807935 1.4787365 2.521481 1.1439888 -4.2957478 -13.664002 -7.69116 -8.649869 9.946452 8.345465 -7.3950586 2.9936156 -5.8562264 7.2108593 1.4457062 7.838504 -1.8627591 11.459928 -3.731673 2.2501822 -8.905447 -0.038459793 5.35634 4.1517296 5.1296835	WAY-316606 is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonic acid with the primary amino group of piperidin-4-amine. An inhibitor of secreted Frizzled-Related Protein-1 (sFRP-1). It has a role as a secreted frizzled-related protein 1 inhibitor. It is a sulfone, a sulfonamide, a member of (trifluoromethyl)benzenes, a member of piperidines and a secondary amino compound.
9859337	4.5939074 0.81608045 -1.1552756 -1.2968174 -4.238805 -1.044059 -2.99095 -0.2736814 0.89848405 6.848179 3.9356582 -0.6431628 -0.45052946 8.334701 2.7681398 1.1783135 10.319596 -1.364362 -4.5090766 3.55035 -4.1763754 -5.6445293 -4.6364994 -1.554964 -5.1809464 -0.030203462 0.4080265 10.169869 -1.321225 -2.9461513 0.8200533 1.9552666 -0.05470702 4.709133 6.0064716 0.5709752 1.7477497 2.1537986 -3.9998927 0.8253593 -3.2952065 2.65053 8.485509 -1.4917927 0.25884733 -2.2950501 3.8968134 -2.6879227 -1.6892538 3.4299893 4.0175757 -2.730194 4.854037 -1.636179 2.0292041 7.079106 0.07428834 3.5534036 -1.0888276 -0.29337966 5.8387437 -4.6219273 -0.94875705 7.5944495 -1.4804119 -2.2211564 1.1772863 1.819302 1.106797 -0.8492632 -3.0795128 2.0771248 -3.9120107 0.5439433 3.5170836 -2.1230898 -0.8647691 4.940153 3.7388902 1.8704426 -2.340123 0.6987454 1.8298917 5.2283664 2.3169856 -4.596652 3.625032 -3.4245563 8.689005 -3.0614872 1.3493485 -1.4267545 -1.7324921 2.441364 -1.346843 4.9130187 -0.8696417 2.4924316 -1.4309655 0.031092674 0.6175394 -5.473873 -2.5459988 0.42561454 3.2322147 1.9374001 -5.9003987 -3.215133 -1.4069372 5.9747605 -6.0240283 0.78107953 0.46990982 -1.6677905 2.6572728 -3.343489 -0.44965065 -0.65835935 3.6056404 4.0739875 0.34344083 2.1882732 -0.6137045 -1.164645 3.9881697 -6.8903327 5.439716 2.6586874 -2.2262514 7.997248 2.437581 0.6559851 -7.2410727 1.8688035 5.0171103 2.0754704 2.25149 3.4722157 5.045175 4.546394 -5.153745 -0.6298665 0.6876209 3.6033587 0.9862838 -5.337025 -4.267441 3.970099 -3.9518387 1.1987276 -2.8274305 -3.2684371 -4.690921 3.2348437 1.3867327 -1.4692644 1.234814 3.0585217 3.6274421 -2.455316 -2.0763474 1.3092678 -5.3497443 -2.499925 -6.9492655 0.22427434 4.72146 2.5790882 -3.2893827 -2.8909218 1.5198706 3.4661903 0.52895004 1.5472062 -0.6109555 -2.7085443 -0.46100676 6.1605277 -1.4833019 3.1182618 0.6463711 2.0532863 -3.161852 0.12281405 2.4427493 -1.5473403 -2.4990702 1.77784 -0.283635 1.5725217 4.4126053 2.4912534 3.4236794 -3.4905732 3.099517 2.2917717 2.2658947 -2.4719567 0.9006767 2.5843565 2.8353827 -1.0278218 3.7480328 3.8264105 0.18195558 3.7949991 0.8488022 -1.083739 1.4963031 3.5210214 1.973044 0.12518978 -2.8241465 -1.1863708 1.6579559 2.602584 0.16810581 -1.3959079 -0.82857704 1.1965307 4.290334 -3.9247668 -1.4653172 -0.63978755 -1.3922552 -5.6171317 -1.0360588 1.4568369 1.4209384 2.0152965 0.27662727 0.25002337 3.886306 -1.68369 1.2318636 2.1006885 1.6099244 0.84806466 0.22617109 -5.963824 -2.2481523 -0.12105036 -1.7347351 0.56324756 -3.1675231 0.6338843 0.9010775 2.6620796 -2.0991566 -3.4533849 1.2302551 3.845525 1.4977937 1.8132945 -1.4041083 3.6366346 3.0733218 -2.9640813 1.342895 1.1309298 -5.513211 3.9016032 -4.696245 -1.7822815 -4.7959714 -3.3297164 1.2006849 -1.5020934 3.6294367 0.6812452 -0.45313543 -1.3364019 -1.8940744 4.565117 3.813328 -4.2479396 -2.8194785 -0.28741926 -2.5735867 -3.7802029 -7.71382 -1.695958 -2.9730504 0.98201835 0.43061644 -5.4953003 -6.5864887 -1.7179354 5.4493184 3.2691329 2.176537 -0.9943979 8.764264 -0.040641278 -3.0016997 -8.268409 1.1941702 0.77003324 -0.25782272 2.812076	Valerianol is a member of the class of octahydronaphthalenes that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by methyl groups at the 8 and 8a positions, and by a 2-hydroxypropan-2-yl group at position 2 (the 2R,8R,8aS stereoisomer). It has a role as a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary alcohol, a member of octahydronaphthalenes and an eremophilane sesquiterpenoid.
52950916	0.22595176 4.92512 -3.9449143 -5.243868 -5.0770826 -9.195995 -6.4688935 2.1969392 0.20813301 5.531776 7.9506726 -7.9352894 2.0310338 12.937559 7.5815706 -2.0787032 10.20235 0.112842485 -14.222439 0.7407196 -0.40262637 -12.073458 -4.954579 -5.23915 -1.4296607 -2.3503528 0.5544734 14.884937 -1.6099255 -4.4200726 0.4334018 -4.063519 4.587529 4.5606527 4.9506655 2.9130745 0.357276 4.8499494 -0.12809971 -5.341783 -0.10717402 2.6051064 4.8525753 -10.103801 2.2487683 -4.4925303 5.7692018 -3.923509 1.3497771 7.0530133 8.174502 -4.754568 7.0230885 7.04066 0.27667275 6.567362 -9.824562 -1.787612 -1.9202672 -3.0298853 2.778093 -3.9703994 -5.0704923 8.838037 -3.1919343 -1.1387048 5.1660476 2.5307255 0.8211472 4.4478617 3.5862417 -0.09136444 -4.558824 0.5084682 0.36299866 -4.6202445 -9.6885605 12.790127 10.29131 6.0399857 -0.6492058 -3.2575715 -0.59373885 4.352234 2.3701117 -4.591937 0.7921521 -6.748279 12.117978 -3.715915 0.11743206 -3.5106802 -0.5459277 0.044358224 -0.57930887 3.3365548 3.169157 1.8929914 -5.4162827 -2.2053218 2.5868137 -11.925316 -12.475367 -2.7448444 6.103259 4.875949 -2.057018 -5.714476 2.2905529 1.3337448 -4.705536 -0.76330245 -3.1043448 -1.3888919 8.952052 -5.9157357 0.06485193 -2.2665026 5.759083 12.298316 4.4758453 0.7132156 -1.7435428 -0.5781914 9.35542 -12.889589 8.583606 6.8620553 -5.2421203 6.153825 2.4943447 0.8186442 -14.207173 3.2604403 16.818693 6.8557596 -1.3211704 -0.04720509 10.329116 11.8335085 -5.5031147 -2.9478955 -2.7058418 6.799476 8.907048 -13.911643 -3.9595044 0.6792549 -11.72243 0.24300383 2.5634453 -2.436637 -19.149052 6.6142197 1.1302662 -0.44156334 7.300694 4.7172203 2.4209204 -8.952933 -5.8396773 2.5924635 -0.69775504 -8.563266 3.3751712 -1.9405248 12.525157 7.5624375 -7.364501 -6.677108 -1.1282244 7.8470483 6.3049626 -2.1926324 -2.6812296 -2.5797067 6.284581 5.3078184 -3.242145 5.15078 1.9060178 -1.3708507 -13.3375635 -5.1643434 6.193376 -1.5530127 -11.31802 4.6876264 1.275414 2.3497128 5.7220454 3.2277029 1.5665165 0.036793947 -4.0052032 -1.1753594 11.301937 -3.405748 0.6742485 2.3557498 2.3344247 -8.593197 3.138429 7.5291977 -0.3349691 -1.0621736 2.4142146 -6.1289773 5.8637066 2.874615 -2.3461823 7.338517 -0.79861206 -8.460078 5.643569 1.1265614 1.2941854 1.8108721 1.2192214 -0.7099278 4.7412486 -5.140467 -6.545745 0.41467243 -7.9586887 -1.6470677 3.2616954 -2.0371108 2.8883386 -1.1298505 5.9564166 7.5779595 6.167912 -4.43865 -0.3568432 0.68563426 -2.421128 0.018623963 -4.22484 -9.5798235 0.28008544 -4.7857685 -8.548892 -0.5004502 -1.1173875 -2.838914 1.823662 0.74971247 -4.775168 -0.909294 3.69972 8.387758 1.7111843 3.1741476 -1.7648576 -0.21801612 5.1513433 -5.854169 0.96829706 -6.1686625 -2.9640515 -8.756919 -6.322675 2.0256479 -9.943215 1.9128667 2.1085408 2.341835 2.7621915 2.3306475 2.1946268 -5.609684 -0.29519963 15.12079 8.538547 -2.904834 3.4614058 10.460547 0.20718977 -2.1443462 -18.46931 -2.891412 -7.49343 7.9469814 5.6884966 -8.306353 -3.1805127 0.2232322 13.144318 4.7760854 4.607769 1.0358574 12.797775 0.5047634 -0.95211715 -10.463509 5.8581715 -3.3856008 4.9903097 7.610422	Nigrasin F is an extended flavonoid that is the 2S*-diastereomer of nigrasin E. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
2733915	-5.4123335 4.049124 -0.15586744 -0.6952141 1.7463081 -13.016938 -2.605025 0.8626427 4.6824284 0.8848104 1.7924969 -4.8991036 -3.3556483 6.7829823 5.207998 -0.033654563 5.3598123 -3.5525746 -17.789597 8.262601 -5.936155 -8.576007 -4.117807 -6.2899246 -3.2435029 -0.27983502 -0.33734483 7.7916903 0.47323036 -3.8500342 -0.0044220537 -2.2634082 5.8526244 5.5501704 8.056571 3.5182734 -1.6843401 5.761069 2.1799705 -0.3887317 -4.1985683 0.7911757 -2.1908848 -3.5974493 -1.0123215 -2.149743 4.3958635 0.97832733 0.13179973 11.562117 6.3271604 -1.65589 7.9708476 4.556019 6.633242 -0.753577 -4.834103 1.2588329 -4.573245 -2.4640985 0.111699484 -1.3386661 0.7139145 1.7593346 -4.290861 1.8944777 1.6341641 1.8122238 -1.2457529 -0.52296066 1.5087749 4.1366134 -5.7638903 0.99893254 -1.9251835 -3.8430505 -9.864677 6.960924 6.46671 5.8143373 -3.263702 -4.962856 -3.0978215 2.0094895 1.5856372 -2.9499629 4.835049 0.38736308 8.002949 -2.8588219 -1.057408 -1.7975451 -0.5140439 2.6782236 -0.9332416 0.46744433 2.9374313 1.4538897 -3.617073 -1.3943616 4.4778247 -2.4799342 -10.923387 -2.6158547 6.7013826 1.7007619 0.055674616 -2.1472695 1.319416 4.5655847 -4.85116 -0.9075248 -1.0507891 -1.7416065 11.213792 -7.3029904 0.8815044 3.560711 6.7354755 7.311756 5.8860254 -0.41433886 -9.192083 -2.5581832 7.6915917 -11.945097 10.821805 6.055275 -6.4883595 6.8586645 3.157675 0.76680845 -12.79264 10.206408 14.985073 5.0401216 1.8889881 -6.413242 10.975483 11.776359 -5.610248 -1.8145665 1.3616143 5.54257 15.862214 -8.002509 -4.1575294 9.685457 -10.124358 1.5625485 7.006547 0.4771947 -13.992742 2.231285 0.16530488 1.776488 12.553277 3.213059 7.9567785 -5.6110773 -8.455401 0.9084558 -7.0872583 -3.297446 6.1037292 -5.113465 16.463875 5.973091 -6.435902 -1.2700737 1.6841041 5.1551876 8.825337 -4.660255 2.1798728 -2.7045095 7.669525 5.782942 -3.8686466 -1.0870302 0.31906986 0.46929964 -6.1071887 -1.7535652 4.825677 -3.4003487 -4.1154094 -0.57795113 0.8882997 -0.03396123 9.272968 1.3094379 1.5191729 2.538625 -5.0704093 3.565527 3.521758 -2.457547 -0.059357945 -0.65049964 2.153775 -8.108538 6.246092 6.1630974 2.070881 -0.03769505 -1.7382265 -0.8421079 2.5054505 4.982014 -3.4700196 4.583436 -2.0777128 -1.1955755 3.1533597 3.8309941 -2.770456 0.95861167 0.6558714 -3.3594453 1.945709 -4.734977 -3.6245549 3.493159 -5.354152 -4.615038 -0.8815892 -2.9916995 4.7098145 -0.49925092 1.3204356 4.469646 2.3806686 0.58199394 -2.0243018 -0.12967023 4.0850077 0.005413454 -6.2540283 -1.0448513 0.7470908 -5.5417867 -1.7693764 -0.8885508 3.735371 -0.7186278 3.4970915 -1.6472242 -3.4578798 1.864151 2.7224839 5.0556664 0.1827027 1.897649 -1.7344359 3.185552 2.770518 -11.967237 0.56449515 -1.580688 -3.1733465 -3.7271419 -1.5932531 0.24406928 -4.871322 -2.0286984 2.296886 3.8221214 5.7724605 -0.015531637 3.477115 -2.493708 1.4203397 9.290137 13.438556 3.0705848 2.334038 0.34831566 2.1513493 0.80179477 -5.6549025 -6.300593 -4.1061106 2.8922155 5.852465 -7.687815 -0.46015722 -2.264357 8.529314 -0.37282282 4.171318 -1.2530957 12.559516 -4.8357425 4.4898267 -8.00736 -0.014777405 0.22100814 6.0183916 3.2176933	5-bromo-4-chloro-3-indolyl N-acetyl-beta-D-glucosaminide is an indolyl carbohydrate that is the N-acetyl-beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a N-acetyl-beta-D-glucosaminide, a bromoindole and a chloroindole. It derives from an indoxyl.
10859043	0.78963625 0.89399254 -0.16970664 -5.1349683 -5.566995 -3.9562953 -1.8149422 1.6860099 -2.4013147 5.8354673 5.8236156 -4.1958394 3.5395389 3.1885993 1.909294 -3.6774638 6.2228746 -0.73041487 -9.057849 -0.86993 -1.7106427 -4.737588 -0.80915487 -7.9164658 -4.990422 -1.0820286 3.4656062 11.971023 -3.9091744 -4.281539 -0.6840733 -0.7854558 1.8106532 5.217013 5.8475027 4.658019 0.5239984 3.363313 -0.21357298 3.1726506 1.9589918 -0.41713142 0.019978076 -5.3739047 -4.1453533 0.6780221 1.150608 0.4595253 -0.79432285 4.5448046 5.0168853 -1.4039235 4.7640305 4.4031744 3.6945515 2.2038012 0.21379675 -1.2176186 -0.28176975 -4.53794 2.748857 -6.0888405 2.1682885 8.620288 -2.3497658 0.6180171 3.5569701 -0.6900252 4.8230705 -0.04259576 1.6482753 4.9782133 -7.791105 2.8296168 -1.9672549 -0.12139407 -5.8686533 3.2088873 2.916273 0.5004957 -4.620589 -0.49689335 -0.9972494 4.0225224 3.1131134 -2.56866 0.7467122 -0.32739556 6.5061617 -0.74097544 -1.3265 0.44338208 4.7691746 2.9631753 0.51943964 2.3608775 3.6081471 1.6358426 1.5432917 -0.015821084 2.7827413 -0.45877877 -2.9445765 -3.87459 -2.341272 2.477096 -3.3453312 0.15087175 3.6676342 5.4347024 -3.5558474 -1.511803 -8.662526 -2.5513818 -1.4253272 -1.531945 -2.558794 3.1461303 2.933025 5.884539 4.3483377 1.0862243 2.8492563 0.64512444 -0.0003254935 -9.221268 6.3653617 6.3264775 -1.5429845 6.6128597 3.9408455 -1.6514146 -6.950899 4.097844 4.73296 -1.0558989 -1.2848239 3.2813385 11.536578 3.8572838 -6.335946 -0.45262262 -0.7713283 5.10155 6.527215 -15.768652 -2.9209325 3.0670614 -6.386697 2.2108183 -2.911611 -1.750812 -9.749821 6.1964216 1.8678988 -0.24225026 2.527617 7.0250583 9.919054 -4.01277 -8.052223 2.8891318 -1.404878 -6.4079304 0.5289369 0.288961 5.4798555 8.207512 -5.645874 0.73031884 3.054308 9.015645 -0.6780159 2.9523137 -2.1816745 -3.2816994 8.911081 7.991592 -5.1946793 -4.5008836 3.0136328 -2.075093 -5.7009945 1.0393485 4.2845016 0.8165597 -4.2559266 1.8048433 0.75828564 2.4101994 1.461453 6.7916055 3.429405 -3.4937854 2.9330766 2.6500754 5.262519 -1.1496745 1.4866959 2.6221151 -1.4907922 1.3872962 3.324145 3.8458993 -1.887153 -1.5608246 1.3097527 -1.1326332 3.3032007 0.9907818 -0.22109583 1.6974473 -0.30615562 -4.002515 2.6744754 0.6430204 -1.3228717 0.29694068 5.932993 0.53248614 1.4200902 3.928699 -4.207137 2.716739 -9.365489 1.7855055 -1.7413509 4.670458 -0.7709736 2.2651422 2.8177555 4.1141267 -3.5104825 -3.4071763 2.4022138 0.465333 2.099605 -2.5491357 -3.6119351 -5.4771466 -0.33045027 3.802989 1.0539794 -2.6321886 0.4458038 2.3574278 -1.0338733 -0.7126477 -4.0314655 3.2259583 3.0842283 2.2203207 1.1406859 1.9536816 -0.5921103 -1.4329059 2.4650593 -3.2920527 -1.3031168 -0.26865172 -1.062146 -4.5740147 -2.5646791 -0.5403448 0.82997805 3.303513 3.2893891 1.0671072 4.147106 -2.3994296 -1.9174083 -2.827525 2.611544 3.0677023 3.2334323 2.921869 -2.3699377 1.2772115 1.6308918 -0.08666544 -9.139152 4.9387784 -6.1129565 0.02425921 4.9750776 -1.2802796 -1.2110634 -1.5643351 6.6343565 4.253797 7.804786 2.116156 6.9813914 -2.1350274 -1.7782165 -8.082211 0.72812843 4.1534114 3.697724 2.7153625	(10S)-Juvenile hormone III diol is a sesquiterpenoid, a methyl ester, a tertiary alcohol, a secondary alcohol, a diol and an enoate ester.
131708366	-7.3488955 11.580652 -1.2907101 2.5154462 2.5927508 -47.695316 2.1658564 4.3729024 20.95364 9.750109 6.521471 -13.511299 -18.349089 13.907733 18.646461 -12.343396 3.9408567 -14.660012 -46.28465 26.208359 -22.931559 -27.559845 -15.984242 -12.404489 -13.230904 0.7346876 3.2199137 13.358022 -8.850374 -8.243817 -2.9334261 -1.3468939 3.7751656 24.95479 24.367296 8.412914 -10.145528 22.43743 0.98271734 -2.5469482 -17.484913 9.62852 3.0118449 7.546983 -10.628742 -2.1450214 6.618176 1.9584842 -8.191243 40.114815 13.607395 3.8077579 24.3578 11.274024 20.971369 10.570685 -17.27353 18.142012 -9.531164 -7.661141 15.049568 -13.745872 -1.08127 9.126914 -21.674088 2.5658045 10.689254 10.797634 4.1768064 -8.411005 8.2258625 0.6437423 -13.907112 5.2368374 -3.501557 -19.16454 -35.68965 27.709715 10.72408 17.837381 -9.050708 -17.071865 -8.141455 10.77992 8.400355 -8.942746 0.09476677 9.23069 18.42779 -4.347275 -0.7529094 -3.5476868 -9.457545 11.038824 -3.201663 -7.0659757 26.462122 -5.497753 -3.026431 -1.0418797 2.6617768 -0.44083956 -30.70008 4.1615467 17.590586 5.443455 -9.183106 -5.630898 4.602213 6.239697 -29.408392 11.320051 9.051685 -6.69522 22.46835 -11.9270115 -3.0335963 13.262787 14.030869 26.704048 23.265722 5.141872 -24.118711 -21.221512 20.09117 -29.87781 36.28888 8.574295 -20.747496 15.731012 4.975169 3.8756757 -17.50181 31.620203 35.056633 6.342681 17.680252 -11.682853 24.740696 25.000805 -17.864597 -3.7778695 4.6434836 4.385767 46.550335 -12.187636 -18.531391 28.46806 -16.426508 0.016053516 21.330236 -4.6056786 -4.084322 -1.9875088 0.85474646 12.533881 33.473312 9.603777 30.75479 -4.722488 -29.13711 1.5306158 -20.830206 8.961282 10.170232 -8.813119 48.583775 10.588667 -27.09312 -7.536309 21.830564 19.45013 19.666851 -2.4065251 -6.0001698 6.086449 29.944035 28.877514 -5.6765094 -3.9463093 -15.907515 16.346792 -21.608349 1.2478824 5.903484 3.0621724 3.2548683 -10.669361 11.199132 0.16163298 16.548588 14.625743 13.973818 17.790798 -0.032799184 2.571711 15.171418 2.5884395 0.3299969 -0.055810988 -7.823643 -17.568449 19.46332 30.602425 10.735203 5.852138 -2.0161805 3.3401575 4.311096 22.201532 -4.261657 -3.5199752 -14.60415 -4.70267 -0.4925105 13.47697 -3.3387167 -7.9103565 1.9034445 -13.736321 -12.625988 -3.8508558 -12.267808 18.507143 -6.247604 -24.73385 -15.081955 15.065789 10.810519 10.962399 1.4276515 17.697998 5.3398886 5.691755 -3.6319962 2.67844 22.573685 -0.1283689 -30.694372 -13.168992 -5.905298 -6.4004927 -5.021247 0.6817125 7.0330043 2.739739 14.752838 -18.394112 -10.397829 -8.807445 5.3643756 11.268196 -7.3518686 11.248957 0.8175348 12.22582 3.9781268 -27.7641 -7.154692 6.5428896 -8.662378 -12.068839 8.958242 0.9188947 -0.7789968 -16.572323 10.958253 12.62459 13.00764 4.2608895 3.6580305 -2.6609907 1.5171355 14.365522 32.070934 17.694937 -1.5197387 -13.688987 18.994328 4.972134 -8.605299 -6.6835628 3.4255834 11.715726 29.694147 -24.665266 -0.901851 -7.4362016 28.894312 8.556939 20.845415 -21.54201 35.333046 -6.029696 2.0402799 -26.55515 -5.7418966 -10.100929 23.297445 9.248903	HP_dp04_0003 is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is an amino tetrasaccharide, a heparin tetrasaccharide and an oligosaccharide sulfate.
6451394	2.1782715 4.5117707 -3.5660782 -2.049948 -1.4560847 -2.9537802 -5.0483994 1.4347763 -0.13132228 3.8876517 5.772845 -7.2818546 0.7205441 12.0245905 2.187718 -1.2732131 7.937938 0.57775766 -8.954477 4.155935 -3.9569438 -6.6748123 -3.3760402 -3.2798865 -1.9533907 1.6552432 -0.50761926 11.159228 -1.4128289 -4.430906 0.071651295 -0.2275702 1.5938207 4.865954 4.851621 2.791219 -0.48215482 3.6220577 -3.5555668 -0.09035201 -3.242543 1.1760015 7.705146 -4.7675643 -2.48795 -2.1898632 4.998512 -2.449598 -0.79910207 4.567254 4.7803593 -1.3864574 2.7802088 1.9162515 -1.1559546 3.7613406 -1.8565843 -1.6139556 -2.3195658 0.19672698 0.58804977 -2.64312 -2.6839633 3.5621977 -1.301014 -1.2300841 0.8519699 4.791967 0.6523724 -1.0090125 -0.70409906 1.8972607 -1.8102227 -1.989484 3.1284943 -4.4203577 -2.9578543 8.675411 6.6893024 5.8094587 -0.49131903 -3.9923143 0.5537182 3.4712567 0.6280218 -2.5925612 1.8902056 -2.98043 10.011063 -6.737182 1.3831893 -1.1451852 -1.4291704 0.0967599 -1.9033253 3.7164772 -0.97494644 1.8659439 -5.0722637 -0.815567 -1.5588294 -8.624498 -7.6446276 -1.1756178 5.611723 2.1490946 -2.5822153 -7.185443 -1.0796264 4.7722163 -5.951285 -0.7571763 -0.34529436 -1.8692911 6.3665586 -3.7866082 3.24441 -1.59252 2.4441392 6.832842 2.916758 1.6660125 -5.015646 -3.7690485 7.7052584 -9.261333 6.9840055 4.2152486 -1.1343952 6.483957 5.290308 1.0596201 -8.104705 0.2918011 8.904771 3.9773116 3.646826 2.6450648 6.300013 8.596227 -4.1777472 -0.9603097 -1.923114 5.023607 4.234243 -4.8053 -4.143 3.3990986 -4.718711 0.32202074 2.1157951 -2.8489356 -10.352331 0.5869214 -1.5150443 -0.7431525 5.4672694 1.8746653 3.0130672 -6.5407968 -3.9070432 1.34234 -6.3134 -4.1505475 -0.911467 -2.978438 6.9621058 3.2803726 -3.0894666 -2.2558503 -1.1451912 2.4264152 3.8785233 -0.18049587 -0.8432125 -3.3519392 1.437385 4.2969704 -2.5839882 2.69431 2.9602869 2.2016954 -7.1984224 -1.364379 4.806447 -0.65738666 -3.9577131 2.7343447 0.61388266 2.4044583 5.7616453 3.4244921 2.9473975 -2.9111772 -2.7149372 0.5160833 3.7971845 -0.8237848 -0.10382629 0.3435175 0.8580172 -5.415358 3.5795524 4.2944365 2.0349073 2.8723865 1.4324031 -2.324413 3.116279 3.2313907 -0.15423489 3.1430147 0.36493573 -2.5122178 3.2574081 0.056563374 -0.8729862 -1.0260441 -1.3934982 -1.4680786 3.3655722 -5.8664627 -6.153164 0.45220792 -4.510398 -3.8245578 2.211478 -1.6703819 -0.74789405 -2.608969 1.9103628 3.5475142 2.8694606 -3.1741433 -2.0180378 1.570238 2.183633 0.4442953 0.74229443 -4.693415 -2.0921338 -4.844088 -5.462746 1.1532859 -2.5455375 -2.5605931 2.945989 3.4341424 -1.858861 -0.5403811 2.990931 4.2928057 -0.7271334 0.8274129 -2.7123666 2.2222247 6.0006733 -4.206654 0.37418595 -4.0949416 -3.401521 -2.2194583 -5.4230986 3.5624554 -7.290215 -3.221601 0.25915188 -1.5528862 2.193799 1.5401489 0.22478466 -0.8664311 -1.3825564 7.9391346 6.84135 -2.3245158 1.02212 1.0871246 -1.3033682 -5.109459 -8.956486 -6.02589 -3.0447884 3.793889 3.063617 -5.664816 -2.7908223 -0.13240218 8.465623 2.4229572 0.40184563 -0.5334131 9.05344 -0.4503339 -0.5431972 -7.043677 3.3517144 -2.5299265 0.013073534 5.503087	3-hydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3. It is a seco-androstane, a member of phenols and a cyclic ketone.
497803	-3.3361602 3.8794596 -4.161555 -1.6982727 -0.12147355 -7.246969 -7.804956 0.5257026 1.1090573 0.12795971 9.149927 -9.785316 -0.604516 16.36839 7.2811403 -0.06879498 6.672627 2.1310666 -14.639079 6.4559813 -2.0607388 -5.954848 -1.1275647 -4.179174 -1.3354491 -2.5729103 -3.3168616 11.600757 -0.92385304 -2.8122091 3.4172459 -1.709327 5.714348 4.610653 3.2055387 4.785168 0.83214056 2.7327592 2.3519871 -4.594516 -0.2987844 3.116395 -1.5951371 -7.7890596 4.0586176 -6.7386775 10.258771 -8.288484 3.0577552 4.5222526 6.778239 -2.700019 5.4501996 6.6274962 -1.4820012 2.813349 -6.8953953 -4.621738 -5.583893 -2.9932733 -2.004582 -2.5068736 -4.7475605 4.7026024 -1.7890654 -3.0700824 2.3616903 3.428028 -1.4016612 6.771856 1.7638141 -2.4732423 -0.52576303 -0.33841568 -1.6589316 -2.9932826 -8.933926 14.183332 10.853381 10.439192 -0.8453819 -4.657771 1.2616656 0.8060337 -0.29855317 -0.98706245 -0.7540184 -7.0792246 12.551215 -4.1099324 -4.1874113 -6.1819763 0.17988624 -1.2715716 0.48083335 3.9351373 1.5602386 1.7233084 -2.7539968 -0.55011415 -0.6788112 -10.450713 -9.291742 -4.5981736 6.477902 3.1477199 0.7498947 -6.2553787 2.9111025 0.3706085 -3.8728015 -2.650605 -5.187949 -1.6271682 10.312654 -4.1123166 0.62579644 -1.1730213 5.195151 6.1876693 5.459007 0.041447666 -5.701758 -0.19034742 10.514736 -9.13485 8.812791 5.150446 -5.427721 3.9000318 3.3425007 2.5580611 -10.80789 1.918195 13.287467 6.4604783 -0.6175775 -3.6797955 3.330182 10.498586 -4.085723 -1.8827574 -3.8555708 5.3582034 8.043187 -6.8978214 -2.193917 -0.20387495 -9.073085 0.33925515 8.382946 -2.9869246 -17.459259 4.406969 -2.5874653 1.6182919 7.396661 0.15466316 0.06620476 -9.184284 -4.4057064 1.5455096 -3.0024517 -3.2286437 9.156855 -5.2567325 11.861684 7.1951547 -2.6737652 -5.762631 0.3495374 0.6599964 6.9010553 -2.7030098 0.7497077 -2.4953504 2.5840454 1.1827012 -3.309554 3.6050096 4.8133225 -1.1411204 -7.063424 -5.369462 4.0783615 -3.5974343 -7.284456 5.4033747 0.07265605 1.1591238 4.616489 -1.9970853 0.8475133 -0.55360645 -6.223211 -2.3107152 3.8979828 -5.186291 -0.55024517 -1.1912553 3.769097 -8.163342 2.708781 4.3599796 0.89731866 2.2187548 -1.3006067 -2.9777787 6.4370537 2.3700247 -1.5538684 7.9083033 1.4069804 0.29939258 4.572856 3.4457045 0.47417825 5.0200453 -2.6529067 -1.5652843 4.547586 -12.235824 -5.516934 -2.4515421 -6.5322385 -3.4769518 9.465757 -4.554318 4.4918823 -6.3084664 4.785909 9.629806 3.7796066 -3.1128445 -0.972476 1.5034758 -3.3407621 0.54893947 1.0626136 -3.2031162 -0.8946521 -9.392507 -7.6876535 -0.6873312 2.7223957 -3.0355086 6.3230777 0.33236355 -3.8631675 -0.9581059 1.6658914 5.9178905 7.6247787 -0.67629457 -4.075407 -0.9839974 3.2535055 -7.6558642 1.1257067 -7.38592 -1.727558 -7.3513417 -6.2702026 6.0895886 -7.025371 0.59609926 -2.7679582 1.8230288 1.1258364 6.0856667 4.183255 -3.807204 2.1654265 11.277749 12.620991 -3.4858005 6.308548 5.0430584 1.323241 -2.6087997 -13.77118 -7.9113 -8.950463 9.932803 7.074217 -7.291668 4.1966467 -0.8838487 7.16084 -1.0031053 1.1848831 2.2843218 8.969565 -3.5385668 2.7232068 -5.730579 0.9783831 -0.8539649 1.9790452 7.7243423	Lindechunine A is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an isoquinoline alkaloid, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an aromatic ether and an oxacycle. It derives from an aporphine.
10836209	0.068562984 2.8022528 -2.5846665 -12.015803 -6.2188764 -3.3145528 -5.2962112 5.01381 -5.2419868 10.266775 8.451361 -6.770356 8.387139 4.1308794 5.0457497 -8.835169 5.7355685 0.84916055 -15.290641 -8.689188 1.9891398 -6.1853743 -5.1322174 -12.495534 -4.7633924 -1.5923895 4.332738 21.159555 -6.3208103 -8.36919 -1.7470295 -0.92383254 3.1398525 2.5035715 12.345872 6.269922 -1.0796617 6.1787357 1.0428903 -0.07632055 7.976631 -5.0828676 0.117801666 -9.194722 -9.96528 4.4206157 -0.57616264 3.1221151 -0.9298093 7.157371 8.484375 -4.819033 10.789943 11.012145 6.3454475 -3.83534 -4.256492 -3.4635735 -0.94598603 -9.092991 6.426902 -8.096488 0.9463234 13.8974285 -5.6263776 4.696808 3.61939 -4.982908 9.807978 -0.3975541 6.753262 5.1544333 -13.710697 2.7506752 -4.326889 0.7568581 -7.987773 3.7950356 5.3382435 -6.827509 -7.8601356 0.62858737 -3.9141119 6.1241984 3.1335208 0.1445454 1.521057 -3.7353168 8.744626 -3.0209181 -1.5299994 4.521298 12.461567 1.5694857 0.48132962 -0.71351004 6.596693 1.007941 4.2903647 -2.2566807 4.004812 -1.4430773 -9.300425 -5.341745 -6.3333626 6.78324 -1.3034399 -1.5462945 7.5388956 5.451437 -4.1316366 3.7800946 -14.337882 -3.3552125 -4.1281896 -6.114232 -6.202939 5.5375032 7.1535716 16.03682 11.392407 2.383647 12.875735 5.7711854 2.025026 -19.432077 10.876683 11.607524 -2.606979 11.094207 7.2549334 -2.9136121 -11.925698 7.6120515 11.459836 -2.6601331 -2.0523145 4.8044295 24.25849 11.81668 -10.307229 0.54530525 -1.2389557 9.046063 7.741183 -30.315512 -4.2697964 3.9918566 -18.146868 2.8972898 -8.029999 -0.96894234 -19.617645 9.150332 5.8007226 -2.988356 7.511364 15.54379 21.335144 -8.207832 -19.143616 5.2596993 -2.5096874 -12.590927 3.7045949 -0.4419074 1.977294 13.656432 -9.196682 3.9666898 5.34608 13.735479 -1.9286575 5.455812 -8.212936 -4.133914 14.945476 12.318909 -8.397155 -8.047035 -0.004137963 0.2881784 -10.599954 -1.0140095 11.115268 3.7936518 -6.610678 1.1376758 0.36744332 3.2449768 0.9846332 16.699041 5.5261393 -4.8004217 2.2458546 2.5072968 9.511527 1.0626552 3.9646003 6.829208 -0.14827347 1.3719748 5.980725 6.6545863 -1.9219874 -4.010162 3.712696 -5.912782 3.5680695 0.30204043 -8.54494 5.211279 1.0354514 -12.925356 5.994052 -3.3854625 4.165068 -1.8115349 10.275381 -3.003415 0.33272862 12.864412 -9.378082 6.0749416 -16.4928 8.689991 -5.0569553 3.9012475 -0.74357367 4.123874 2.1065135 2.6454332 -5.843476 -8.171801 4.784685 1.8215711 4.4744844 -7.1445627 -6.9421196 -10.853604 -2.6620429 5.145931 0.2568231 -4.7996507 -3.2669113 5.574728 -0.35371402 0.12138726 -5.297213 11.965404 4.3417373 -0.75759745 0.49698007 1.7797604 2.9248002 -5.195967 7.3809924 -7.7938285 -4.6559734 -4.0296745 -2.9020596 -14.576648 -6.2173243 0.41149968 0.15281212 9.861936 5.8387485 5.079251 6.398245 -3.498698 -6.8411117 -4.083959 4.8434114 5.775677 -0.014759138 9.914652 -0.9985116 2.4080107 5.9584885 -0.5140218 -15.304022 14.308533 -8.313995 -2.9648886 8.738087 -1.6504432 -2.1882215 -1.8708589 14.538467 11.149772 11.034624 5.2531624 7.6465 3.8710265 -0.726683 -8.716603 3.5529895 5.6577206 4.088022 2.8731039	All-trans-hexaprenol is a long-chain primary fatty alcohol that is the all-trans-isomer of hexaprenol. It is a long-chain primary fatty alcohol and a member of hexaprenols.
449462	-0.78033525 3.386322 1.202956 0.8800749 0.4997779 -8.928266 -0.10097872 -0.74295604 4.7474203 2.1841807 -0.8733147 -3.2696471 -4.275043 3.0489652 1.3257102 -0.39245296 2.0152755 -3.471715 -10.768877 4.7102566 -2.3224938 -6.46933 -4.541651 -2.1544588 -3.594729 1.9503642 0.07805039 2.0321403 0.45665076 -2.2319314 0.94281983 -0.29190862 1.9876981 4.233034 7.4449058 -0.44514364 -3.6032834 3.7481284 0.7086907 0.23122558 -5.3630314 1.2834548 -0.39106777 1.0778276 -1.6451194 0.30864716 -0.6324203 2.8944056 -0.935526 8.463261 2.1179326 -1.2869773 3.8518944 -0.019069888 5.4159493 0.67726064 -2.0220203 3.8504326 -1.6265897 -1.6237488 1.5260353 -3.022751 0.8851482 2.5594559 -2.5079594 -0.5529661 1.5109288 2.9784038 -1.723256 -3.1459222 0.9864627 3.0641541 -3.9457922 1.0534425 0.5873546 -3.0955079 -5.773482 4.8654566 -0.325214 0.84379894 -3.1994443 -3.4014163 -2.4083734 1.3573812 1.8120859 -0.78772134 4.138683 0.9582687 3.3725185 -1.6275672 -0.22816421 -0.7043089 -0.66402936 1.2273355 -0.7307942 -1.8788998 3.2959337 1.3381977 -0.3956797 -1.1041096 4.4479756 0.05026381 -5.7155266 0.32586893 5.0285544 1.2578843 0.43689042 2.101247 0.8758381 1.3046383 -2.935032 2.3763578 2.1207006 -1.3672123 6.8163176 -4.6158137 -1.2316867 1.7821406 4.1434746 3.6418488 3.701201 0.63051575 -6.24722 -1.3173454 1.814461 -7.104045 6.562716 3.0526302 -5.5913424 3.0998545 0.54344475 1.8879517 -4.2686806 6.229214 9.553787 1.1990988 2.8400166 -1.0241495 5.956376 5.028715 -2.9509132 0.23789592 2.3388455 1.6815438 9.208599 -1.6087685 -4.253626 7.112987 -5.495647 1.2764235 4.4710336 1.4370993 -3.4461179 1.3988407 -0.55623615 3.0267124 8.380108 3.6734138 7.45948 -2.1884508 -6.581824 0.1646739 -3.5339384 -0.38139617 2.296618 -1.3098644 12.076508 2.7501826 -3.25882 -0.38335884 2.990731 4.3606734 3.636761 -1.6075844 -1.051134 0.80708766 5.0178885 4.4580355 -0.8526462 -0.6041691 -5.0133495 0.7172523 -4.282331 -1.090748 1.1057022 -1.5797701 2.4436483 -4.7032313 2.1444867 -0.8848111 3.0162833 2.183301 0.81217265 2.8984833 -0.40146372 4.1100936 0.43273342 0.7243623 0.8748594 0.45174927 0.34696114 -1.1418575 2.6067514 4.6109324 2.726592 -0.5057726 -1.2440102 0.25122073 0.19281608 3.1008863 1.0365623 0.06168309 -3.1361184 -1.0564215 -2.1630669 3.7196157 -0.5108647 0.613662 2.074916 -3.3660321 -1.0725032 -1.8462129 0.16166292 4.8566604 -1.9578059 -4.902561 -4.7960315 -0.4470036 1.8637328 1.5372593 0.15314965 1.1467583 1.3203112 2.081239 -1.6940814 0.40791965 4.8302326 -0.11821891 -4.853263 -2.2234902 -2.3485937 -1.7105831 -1.0707971 0.35206014 3.164897 1.0554652 0.41943443 -2.7721958 -0.7026449 -0.8761966 1.4171768 1.3172381 -3.3222682 3.46463 3.5251887 4.024407 0.03869126 -6.820132 -2.6111145 1.7338638 -3.496599 -2.3669326 0.9123471 -0.21470703 1.1381695 -2.11946 3.9803693 2.270266 3.7222161 0.017815765 0.18708523 0.77247995 0.012352057 -0.49742216 6.1454487 6.344329 0.245394 -2.9868894 2.6260712 2.9542837 1.1255413 -2.2260618 1.08318 -0.3300743 3.8363364 -4.395828 -2.5893726 -1.3322778 4.7544346 1.8525686 1.6441458 -3.374163 7.3068156 -0.36353675 1.5865963 -6.219243 -0.0612261 -1.0354873 2.7180126 1.7646451	2-amino-2-deoxy-beta-D-galactopyranose is a deoxygalactose derivative that is beta-D-galactose in which the hydroxy group at position2 has been replaced by an amino group. It has a role as an Escherichia coli metabolite. It is an amino sugar and a deoxygalactose derivative. It derives from a beta-D-galactose.
44424481	5.7461424 9.30261 -2.7819285 -2.4760795 -7.276807 -11.29245 -10.8067 -2.4007688 8.310366 11.326175 9.731867 -5.688598 -4.5518923 18.335571 5.372049 0.988814 16.33604 -3.025682 -17.743103 11.114583 -5.3967023 -18.847702 -17.672009 1.7412347 -13.509876 -0.44338247 -2.0690913 19.676355 1.5617104 -8.195787 5.3634768 -1.9366571 -0.5822167 8.575215 16.383146 -0.05700329 -2.0357764 11.367604 -6.8220696 -2.8432505 -10.304964 9.808055 16.527819 -3.1239867 1.9707026 -8.317313 3.224373 -4.8024926 -4.5084453 8.581137 10.865139 -10.271453 8.833584 -1.0878023 5.2233 10.6684885 -4.577313 9.220673 -5.2213964 -0.44438446 10.950174 -10.359994 -7.022091 18.96992 -5.1779423 -3.5359895 6.772913 6.432796 3.529648 -5.130571 -7.0920787 0.3333545 -7.8888836 1.9318864 8.005427 -5.2667375 -7.027255 18.810482 6.639026 9.3933735 -8.005689 -4.009018 1.885472 11.340188 2.8253078 -12.187941 7.4908323 -6.9879193 20.06074 -7.532652 3.0989897 -0.42954874 -4.2259016 1.670019 -8.553293 6.4991865 1.7705758 1.5725956 -5.0629935 -5.701211 3.5854094 -14.071235 -14.68853 -1.4689524 12.326604 7.6911097 -5.043845 -14.502217 -6.803153 10.484525 -10.669016 4.807772 6.094387 -0.55391014 17.172321 -7.5904717 -3.8331883 -0.672406 10.340403 9.093553 3.1276753 4.8804564 -8.01211 -3.2566032 13.3260355 -21.347527 15.351086 7.8982353 -7.9546895 13.090227 3.2344608 5.5127606 -16.602354 8.227874 19.188702 6.7721477 8.858328 3.8172603 13.366511 13.705839 -3.9545414 -0.71929824 -1.2272409 5.4144835 4.4194384 -9.269304 -8.823983 9.673576 -8.326437 -2.7928636 -2.4524207 -1.2871506 -10.736453 3.8656695 5.277405 1.5264568 10.861786 6.9819303 9.952651 -5.7665753 -12.307035 1.5063603 -9.444599 -5.229982 -9.887655 -3.4670422 20.01958 5.7434325 -14.796621 -5.182883 3.8650467 7.447402 5.222986 0.41313145 -5.075732 -3.1808524 3.2313592 12.168911 -2.4933906 5.5872235 -6.827038 7.133065 -15.847057 -2.4637377 5.4377728 -0.25506568 -6.8533897 2.2097275 4.345823 1.1584326 10.839693 4.6390033 5.466383 -3.229972 5.7418256 1.8960552 12.54005 -1.7800485 3.6419878 6.334565 2.3101609 -0.8151347 5.3047037 14.5222025 9.622647 6.8374033 7.618693 -1.703861 4.328973 10.4874115 1.8748459 -4.030512 -7.7640452 -12.279976 1.5672998 4.066884 1.707276 -4.412796 -2.0282936 2.0108237 5.8567796 -9.209741 -5.5448904 2.3868446 -0.97007734 -10.908059 -3.7060487 2.1704938 3.5113459 5.2954373 1.1491735 0.8186513 9.526966 -2.1738207 2.6277878 5.0238643 3.3215451 2.193407 -6.9037294 -13.09405 -6.5120254 -3.3907187 -10.147912 4.6073685 -3.3799999 -6.0221095 1.1549001 4.1427712 -7.330304 -10.792286 5.374044 2.1478887 -2.4746854 4.368269 0.24706545 9.670405 4.7876735 -6.297452 1.4610306 2.343622 -11.652111 -0.23059255 -4.6787724 0.53232753 -7.455504 -9.192578 0.21227974 -1.3130594 6.291001 -0.7556332 0.537579 -3.071514 -4.658154 10.357408 14.967341 -2.188314 -1.6082822 0.51664114 -3.6276891 -5.031265 -16.200844 -6.1128163 -2.0303023 8.21478 2.6126 -12.994533 -15.687522 -2.5068276 11.89638 4.5820074 4.5450664 -4.5601544 22.74092 1.2412436 -2.8388116 -19.621569 3.2988117 -6.2037024 1.3746113 10.962824	Elaeodendroside F is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a butenolide, a cyclic ether, an organic heterohexacyclic compound, an acetate ester and a steroid lactone.
118987307	6.4295464 8.782321 4.185873 -16.250216 8.674853 -12.066996 -4.349138 13.252666 -11.429539 7.0401435 13.9643135 -20.502956 2.4377925 -1.838408 -3.1886814 -10.865944 -7.189087 9.341555 -22.58496 0.17645863 -14.83306 -12.316709 -2.7745721 -26.612782 -9.286845 18.42113 0.7044318 19.760073 -13.242509 -14.506877 1.9578717 -11.897507 -3.6055305 12.964133 16.291647 14.233603 -11.424448 32.319004 -6.0927615 15.240874 -6.565894 -19.462572 -3.8445055 -5.853495 -23.988222 0.4178031 -2.2691412 5.450776 -0.63804495 12.235073 17.431324 5.0171213 14.190048 9.884299 14.050639 -16.944662 4.8030486 -2.22233 -1.3126638 -9.165511 -3.1700835 -24.679583 7.498471 27.30706 11.86782 3.091251 0.44050252 -3.7291288 6.6615715 -5.424874 -2.4583917 -1.8346206 -12.0110855 13.43067 -3.8504612 2.9843109 -6.499124 11.810404 2.7537882 6.016682 -15.385524 -3.3178272 0.088580295 14.223567 4.187315 -2.7457302 11.923026 7.899324 28.50215 -9.689776 2.3093467 13.175743 12.700828 -4.1171923 -0.44288355 2.1833205 5.723955 0.72902673 11.092589 18.100395 12.421332 12.280342 -9.437056 -1.6871382 -20.373709 8.468297 2.4376383 1.4638574 8.977207 23.216772 -14.165115 8.556384 -20.235508 -2.9318924 7.8214684 1.8623656 -3.2404313 8.455937 12.948154 20.828125 26.569117 8.163275 -19.839794 1.1402501 8.218977 -36.19557 19.96294 27.234516 2.956512 14.747804 25.894882 -14.993165 -10.796067 10.605877 14.510946 -4.2386093 10.829465 5.7028837 31.869522 -2.781466 -14.985607 3.106448 1.4099389 11.257208 26.503242 -32.87809 -7.8479586 25.733349 -19.034655 2.895272 8.501731 -0.42891407 -19.416534 6.858681 -11.67155 8.480039 11.958066 24.337362 32.72157 -1.6067541 -19.554878 7.170614 -15.782039 -17.834343 17.967434 1.0725025 13.224473 21.147911 -10.620495 16.00166 11.595054 23.88938 -2.251655 2.0835202 -6.4050894 -3.8098829 34.89794 13.413336 -26.738852 -32.03523 3.4165723 4.5072165 -11.088094 -0.62372273 17.131695 10.225424 -6.139197 3.2145255 10.96762 20.261972 9.119548 30.03255 -7.567631 -4.195515 -1.2333916 1.6796651 0.21709877 15.2130995 9.340702 3.2314599 -16.080227 -3.3370454 8.541322 8.256411 6.404924 -14.586652 1.6951094 0.48623902 2.8832548 3.4070954 -8.424588 -4.181859 8.170602 -17.511614 -3.34749 1.4965694 -14.632286 0.7542231 20.801447 -7.5478578 -7.6949663 11.140598 -11.2954645 7.841855 -38.2414 0.7577644 -12.281605 0.17775536 -12.341847 16.954836 1.3016286 5.9376063 -13.333091 -11.033222 5.588457 0.122262046 24.439472 0.581667 -10.070613 2.7080083 -1.7968453 -4.99567 9.097279 -8.252598 10.823056 7.6855316 3.8637674 -6.119145 -7.5063906 14.716689 10.665436 1.5505952 1.0852548 5.2896767 1.3819957 -5.782905 11.240316 -15.94173 -14.289884 -9.389975 5.836911 -11.818387 -1.672664 -10.6419325 17.269241 -0.034971908 2.4216747 -13.501068 17.543049 -7.6086297 -11.200786 -7.6225853 5.1104627 2.8101726 6.8554783 22.706676 -7.8821607 -10.989782 14.950949 -9.387994 -8.5093155 -4.2835345 -8.317351 -2.9157224 20.196188 7.1240454 4.304151 -1.0601292 13.134339 9.524829 20.866415 7.2555976 13.615787 -4.5433803 8.614169 -18.540112 5.993993 4.125182 10.096161 12.930137	N-hexacosanoyl-14-methylhexadecasphinganine-1-phosphocholine is a sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a hexacosanoic acid.
5282728	1.768513 2.1390588 0.6901257 -3.4223824 -0.019403284 -2.93718 -2.2216105 2.2526517 -3.6896114 2.5613372 4.606784 -4.309572 2.0894012 -1.0304044 -0.12778112 -1.9336544 0.9602863 2.3575966 -5.422372 0.56366485 -1.9574711 -2.228362 0.77531356 -7.0869603 -1.8897616 2.9853053 1.0821133 5.877722 -3.226139 -3.6200266 -0.08564691 -2.2532556 -0.47625947 3.5822444 4.705903 3.772968 -1.2916688 6.0592556 -0.29433146 3.789829 -0.6679294 -3.4998577 -0.41565144 -1.3298973 -4.4531674 0.9651137 -0.9230924 0.8205492 -0.4988892 2.5114763 3.5249572 2.1010401 2.2348185 3.0479782 1.4392521 -2.901652 0.020181403 0.27122745 0.6669795 -2.070377 -0.28163928 -4.6616697 0.45301917 6.485545 1.8612216 0.7615795 0.14211428 -0.17810628 2.4777806 -2.3125198 1.3318285 -0.6814442 -3.2569997 1.7201653 -1.2468739 0.06672896 -1.9738157 3.6620016 1.8453493 1.4156034 -3.206027 -0.93478304 0.22921279 4.695365 0.9290098 -0.9303682 -1.0211928 0.5476574 5.4869456 -3.0161805 1.2478602 2.5430245 3.3585992 -0.022088207 -0.11309129 -0.55715376 0.36487502 -0.7677531 1.5251 2.8634589 2.5328834 1.2039139 -2.8591206 -0.55738395 -3.661181 3.1090615 0.25220338 0.46100643 1.7173669 3.9622056 -1.9674617 1.8929238 -5.1152506 -2.487319 0.69988525 -0.61544347 -1.6771414 3.8429964 3.2683 5.1757 5.8951683 1.0172448 -0.7078943 -0.8343926 2.4688132 -7.349488 3.9853153 5.679452 -1.0333337 3.3931465 4.708999 -3.690885 -3.4439487 2.3324728 3.7454996 -1.0527229 2.1388094 0.65833485 7.2906055 1.3559133 -2.3312383 0.8511344 0.030563291 2.2456594 5.06148 -8.525484 -3.3561954 5.117286 -3.5684507 0.405102 -0.027912177 -0.6124452 -3.8695028 1.7323325 -1.2020252 1.2234049 2.0923662 4.5411015 7.3702283 -1.3418334 -5.6482687 1.8198438 -1.5521603 -3.3760645 3.7619424 0.081404954 3.1726704 5.637691 -2.6922991 2.799059 1.6964674 5.296459 -0.42184472 1.5290087 -1.4625045 0.35372117 6.7249565 2.4696004 -5.214703 -5.167752 1.0287318 -0.25065398 -3.4164393 0.49788412 3.848731 2.0599868 -2.292797 -0.12622759 1.7358902 3.5883737 1.6182189 6.064824 -0.20831248 -0.4085191 0.61012757 1.8027207 2.758815 2.2102935 2.960625 1.0463114 -2.5479715 0.24572343 1.4308914 1.738163 0.027403116 -3.4304397 1.1832899 -1.099038 0.9709396 -0.2799998 -2.391016 0.604127 3.3331861 -4.711402 2.0744882 -1.2606702 -2.5412834 -2.4962761 3.831953 -1.8436877 -1.6800485 4.2736616 -3.8093262 2.9829931 -8.129831 2.264584 -3.2239394 0.6586164 -2.4447267 3.2814803 0.7663631 1.4670831 -2.135946 -2.168829 0.053387813 -0.38647968 4.655549 -0.93246007 -3.5593407 -0.8506216 -1.320032 -1.1516833 1.1836182 -0.6210691 0.99235564 1.5998024 0.6339339 -0.74119514 -2.6833453 3.7842572 3.6047306 -0.07261261 -1.0841198 1.323255 0.82731986 -2.1465394 4.1372037 -3.0339792 -3.109071 -2.8177495 0.9980544 -2.926827 -1.6994935 -2.4469848 1.4831882 0.960891 2.5420287 -2.9755616 3.5826478 -1.6724836 -2.2614033 -2.248468 1.0035719 2.0706182 -0.77924573 5.2642064 -1.9316016 -0.89531755 2.9541304 -2.1580524 -3.956736 1.4970984 -0.98320246 -0.62483144 3.0737333 2.4868321 1.1717919 -1.2665676 2.9250095 3.5335348 3.901826 0.5553625 2.3530471 -0.71254766 1.1974514 -3.0592427 2.1810992 0.03634882 2.1627855 2.768637	2-undecenoic acid is an undecenoic acid having its double bond in the 2-position. It is an undecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
5798	-1.5213976 3.1313052 -0.83832073 -0.8390649 2.0433345 -3.7643952 -3.9546459 1.373255 -2.2413793 0.8265259 1.6674294 -2.2615354 1.3265324 3.3059149 2.5489476 -0.6042199 0.23198026 1.3616142 -4.028187 2.5578403 -2.8368316 0.42314383 -0.44864973 -2.327264 -0.8591422 -0.8843337 -1.3067477 2.246341 -0.9372673 -1.8139806 -0.96613604 -0.13514447 1.2774129 0.45285708 0.5409102 1.6991173 1.6970154 1.0511516 0.4950933 -0.053695913 -0.58967507 1.1223546 0.2870635 -0.8523669 -1.4933012 -1.465518 3.7584631 -1.0107049 0.083096944 0.8996663 2.6827664 0.12445351 1.5633596 1.0522431 -1.2566828 -2.102598 -0.8650635 -2.9654531 -3.1569932 -0.43388772 -1.4392238 0.5380026 0.34459597 0.49129725 -1.2075292 0.8724472 -2.330515 0.07742433 -0.7213435 0.7679479 -0.6480082 1.8857037 -0.79734194 -0.83098763 -0.833035 0.4689291 -2.237716 1.8580142 1.8129988 3.7278452 2.3154242 -0.2365156 1.7441782 1.1137431 -2.6564422 0.44905436 2.4499726 -1.5214149 2.0575333 -1.0048785 -1.4650306 -2.6959898 -0.52344257 0.22447342 0.41304773 0.9344092 -1.1182208 -0.06851929 -3.7429686 -0.78022575 -2.7317448 -1.2403474 -2.01562 -1.2548251 2.7679946 -0.49036586 1.6613281 -2.4997623 0.11497346 1.4542351 -0.08989984 -3.1753504 -1.9429485 -1.0570021 3.8100252 -2.7426567 3.0410304 1.0184841 1.7062495 2.4962883 1.140574 -0.60114354 -4.1129866 -0.37450483 4.7528768 -2.6085575 2.916697 1.8951432 1.6478429 0.85437196 3.2454882 -0.116498835 -3.8809078 1.0767434 3.6422899 2.0953786 -0.9925567 -4.1636643 0.8954314 3.9470181 -1.0029747 -0.48697078 0.6683108 3.165467 4.8759027 -2.3814738 -0.045899786 0.5222179 -4.0213566 1.5051384 4.108969 -0.6713079 -6.94522 0.20468831 -0.3695979 -1.2764548 1.6165345 -0.48003507 1.1098878 -4.5805764 0.68116117 0.5932301 -2.4451313 -1.7683294 2.2355924 -3.0286462 3.7504263 1.0678556 -0.069678515 -1.3126758 -1.7210138 -1.9762459 3.3175688 -1.0583003 2.7848613 -1.9395707 0.3105281 -0.9164678 -1.2582309 -0.01540491 4.5254865 -0.5193623 -0.61558926 -0.912291 3.7242138 -1.0833808 -3.6258361 1.9402862 -1.5220618 -0.56339586 6.372451 -1.003334 -1.0854008 -1.8813146 -3.1941822 -0.6151337 1.372314 -1.0961462 -0.93100506 -1.4387848 2.2100453 -5.207437 1.8481764 0.88026106 -0.2372946 1.3970597 0.87875295 -0.94182193 4.0405126 2.7425098 -0.31386584 4.7315035 1.5989804 1.926875 3.5304015 1.5998504 -0.99174964 2.2927701 -1.4321815 -1.937752 1.1994343 -5.564681 -2.7415502 -2.3725982 -4.1899767 0.11798643 2.8368323 -2.4879355 1.2535669 -2.08131 -0.6784888 3.5967474 1.4246695 -1.2110538 -0.64851385 0.050779894 -0.61792415 0.16938183 1.4923863 -0.2072848 1.0133321 -3.223197 -2.2395563 -0.29717615 0.03650207 -1.7075402 1.3201687 0.3808604 -1.4388648 1.7914678 1.3887444 2.6182086 1.5897464 -0.88834226 -2.6797116 0.8627311 1.7388092 -3.9174426 0.22299215 -2.7143555 -1.3031623 -0.6189249 -3.6476352 1.8396509 -3.765805 -0.2176727 -1.1769891 0.6848855 0.2867131 1.852781 0.75273883 0.10333775 0.6273534 3.7968104 5.281992 -2.9374645 3.096773 1.6393591 -0.46139526 -1.6832256 -1.6630877 -3.654532 -2.5761127 3.139414 1.0479981 -2.283119 1.8365673 -0.7998145 1.6887921 -2.1453056 1.2243606 1.2002213 2.3610888 -1.6416117 0.65034026 -0.9854741 -0.044339463 0.70699954 0.38494617 1.2402682	1H-benzimidazole is the 1H-tautomer of benzimidazole. It is a benzimidazole and a polycyclic heteroarene. It is a conjugate acid of a benzimidazolide. It is a tautomer of a 4H-benzimidazole, a 2H-benzimidazole and a 3aH-benzimidazole.
5459980	-1.1071905 2.4933681 -0.20283678 -2.3863554 -0.23789825 -5.149228 -1.9578543 2.6617858 -3.6865005 2.8487465 2.1068976 -3.6148984 1.3477342 1.4225916 0.9647865 -1.6974834 0.5241228 0.5391723 -5.333295 2.8038473 -4.0320196 -2.2269728 -1.9016539 -5.992456 -0.40207884 1.5472498 0.19859402 4.8840694 -1.7586708 -3.4036229 -2.7809508 -2.1802301 1.9469491 3.070495 0.6951873 3.0227444 -0.4106724 2.1245897 1.0946245 3.4230185 -2.1673684 0.19617973 1.3739219 0.19883452 -2.9441044 -0.5273973 4.4749084 -1.6222838 -2.4174604 1.2844179 5.8794785 0.15228061 2.644085 3.9259522 1.4479651 -1.0945436 -0.25377122 -3.0261526 -1.6258712 0.16617915 -1.5174876 -0.7410707 -0.59454614 0.59137833 -2.068864 2.5856266 0.27787635 -0.89404905 -1.4024594 2.267305 1.7860465 2.594653 -2.236762 0.37854755 -2.2820761 -1.2625835 -3.0043745 -0.59197366 3.1070323 1.7463331 -1.1442664 -3.1827948 -0.015723154 -0.12735586 0.42748007 -2.0114906 0.019542828 1.2895147 2.105212 -0.275182 -0.7768214 -1.875588 0.06531805 2.2380075 -0.6713624 0.7947809 0.8751396 -2.3491633 -3.133965 -0.34566882 0.20557709 -0.46876347 -2.801235 -2.5435476 -0.0930266 -0.45537117 -1.0332061 -1.6907228 0.69643265 3.9741893 -1.8989416 -3.002105 -3.9751554 -0.24449748 2.817242 -1.3846476 3.050344 1.0582961 2.702505 2.638017 0.6160816 -1.807366 -3.3354836 -1.872481 3.0700397 -3.1916993 4.5014257 4.1225204 -0.32626036 1.6857939 4.0832753 -0.52991235 -5.4020085 2.4031427 3.3984249 2.8851771 -0.7653196 -2.2134666 3.8771172 2.1409628 -0.6415902 -0.26162457 -0.0464565 4.309082 6.9634595 -4.2835765 -0.6686932 3.3407712 -2.839804 1.3799022 3.268819 -2.3466144 -6.344966 -0.79836714 -0.2318587 -0.07636523 2.9857671 0.15739803 0.62471926 -2.8052735 -3.362454 0.41778803 -2.5128412 -2.5717337 1.8041683 -4.313102 6.1153264 3.49131 -2.6282692 -0.5993289 -0.6427696 -0.36433595 4.5390368 -1.0751655 3.4716518 -2.512478 4.0370502 1.2730384 -2.5585501 -1.2581438 5.316972 -0.7702608 -2.4898036 -0.6698533 1.9941385 0.034645393 -5.424157 1.1469932 -0.18212357 0.5862621 5.8296795 0.3761262 0.72658414 -2.0598526 -5.546936 0.29561958 1.4728596 -0.044954695 0.50521445 -1.9690738 -2.2386215 -6.0590787 1.989614 2.5247774 -0.13659906 -0.64949644 0.9187107 -0.61095023 4.433922 2.2714167 -2.0373545 4.3440886 1.9656954 1.9064293 5.110323 1.0220069 -4.0727496 0.75937647 1.4666874 -0.7707872 2.6938474 -2.3183026 -4.2467837 0.4481755 -6.6580434 1.1490924 3.7756255 -1.4709731 -0.20524561 -1.7126539 2.7138228 4.9969244 -0.8139845 -1.705506 -0.335573 0.518 0.89733386 -0.6723149 0.58880126 0.38435793 2.9588253 -2.9764292 -1.2331644 -0.3370572 0.1945706 -3.3806076 3.0035732 0.61079806 -3.0286188 1.9595423 3.2938406 3.690666 2.419083 -0.02163282 -3.0326638 0.5706818 3.8255816 -4.7129893 1.2056032 -3.6444194 0.08463879 -2.5748324 -3.16706 -0.837721 -3.8233767 0.19337091 0.63258773 1.3711547 3.1460729 0.80323124 0.6729944 -0.29993933 3.691388 8.058789 6.921541 -3.2545128 2.2586331 0.7615839 -2.097023 -2.1309404 -4.249714 -4.3087664 -3.6239185 0.8612805 1.3628544 -0.99284047 2.8094256 -1.038413 1.9923728 -0.42982525 4.804916 1.4918152 3.6705418 -2.98134 2.1350691 -2.7070107 1.7085466 1.328661 3.5773013 1.2127414	(4-bromophenylsulfanyl)pyruvate is a 2-oxo monocarboxylic acid anion that is the conjugate base of (4-bromophenylsulfanyl)pyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate and a bromobenzene. It is a conjugate base of a (4-bromophenylsulfanyl)pyruvic acid.
24892721	2.401044 7.3931947 -2.290479 -9.041047 -2.520705 -7.6958647 -0.71660054 8.042023 -1.600626 9.135384 8.096336 -8.344474 4.8406034 5.798127 3.573285 -7.680232 4.588876 0.7580143 -16.739687 -1.4804798 -3.7713077 -8.451521 -8.716311 -10.8647785 -8.2921095 -0.13675173 2.486414 19.384607 -6.737447 -7.5453863 -2.1393297 0.525396 2.235105 4.894344 14.264136 6.5154996 0.35440907 8.061172 -1.6382065 -1.1081823 3.5212755 -2.3079472 -2.4219687 -9.97139 -13.186555 3.7634337 1.8397189 1.6677177 -0.5124746 5.777531 11.170247 -4.5709124 9.4074955 10.027026 9.185051 -5.3030887 -3.1284688 -3.2174945 -3.796897 -10.071197 4.88236 -9.466478 5.2918353 16.552637 -4.2274933 5.208767 3.3926644 -4.3942986 9.768011 0.6085511 5.126751 6.2860804 -16.470417 5.192265 -2.6386619 2.0177038 -10.249101 6.4029737 4.390824 -3.064438 -7.3349733 -0.49851453 -3.2944095 4.466254 0.5875955 -1.3401222 6.1680937 -1.3213617 11.903302 -3.8749955 -2.554316 2.7944582 10.920981 -0.011223495 -2.2998128 0.5784792 9.058317 -1.305206 6.7634335 -0.2984265 7.319129 3.3032484 -9.980847 -5.3441195 -6.7218275 3.7622364 -0.8757539 -1.2382779 7.293525 9.676377 -8.035516 0.5608349 -12.932961 -1.1091118 0.30313826 -4.285159 -4.736252 3.347078 7.54854 13.693249 12.142645 3.5933197 0.39353794 5.5968165 2.0876083 -18.632807 14.090342 13.556453 -3.4561825 11.461614 9.805286 -1.5103176 -13.267738 9.160901 13.911705 -3.0913253 3.0776708 4.751616 23.751154 9.978068 -7.6852736 0.29773957 -2.5739582 9.446055 10.767892 -26.998161 -3.5082164 9.47207 -17.707352 3.6995747 -1.9712496 -0.1925158 -20.380966 7.320676 3.2847576 0.37923756 10.02354 16.771126 19.691082 -7.190553 -15.803948 4.476896 -8.413461 -10.226253 3.801944 -3.0052483 7.6259036 10.868428 -10.454745 2.0497468 7.1641417 15.233016 0.9497782 2.6610003 -7.741741 -5.9335513 18.193178 11.408062 -5.4513745 -8.407373 -0.89960706 0.43263188 -8.857836 -0.7826023 11.15717 4.7885365 -2.8117666 -0.08833375 1.6978257 2.6756253 2.7655723 17.48986 5.0486493 -5.826131 0.6041453 3.538915 8.678946 0.6124335 -0.0952353 4.4622 -5.2627654 -0.42604753 8.74617 8.631001 1.2576283 -1.8169922 1.9786382 -3.3918958 5.451067 4.7115784 -5.3341017 2.5409825 -1.3696064 -9.738014 2.4252794 -0.9824964 1.5715921 1.8324044 12.763896 -1.8827658 -3.8096004 7.48803 -7.716236 6.568694 -15.199778 2.9255762 -6.481908 3.8872373 -1.6022407 3.7451386 1.7296638 4.753424 -5.896282 -5.962238 3.090379 -0.09913208 7.7318087 -7.2179403 -6.5248857 -9.203524 -1.3155887 5.236883 1.5261328 -5.324286 1.997509 3.2343872 -2.3290153 -2.2729704 -3.2202537 7.314698 4.6278954 -0.36118403 2.2594416 2.7482111 1.8133407 -1.845371 4.7240014 -9.685799 -4.073538 -1.0915611 -2.3823986 -10.5788555 -5.164989 -0.7609568 4.5605865 6.136788 5.8726583 2.3845847 4.982529 -4.7377477 -4.9582586 -2.1767626 5.9214263 -1.0274763 5.4033217 10.131083 -1.8669384 -3.57452 4.578329 -0.0017006844 -8.691388 7.0792336 -9.117587 -2.2325306 8.3767 -4.731403 -0.7606408 -3.1477623 11.330774 6.678074 9.55246 1.4571753 6.854743 -0.77617073 -0.6513811 -9.251131 -0.30028424 6.3432627 4.6819124 4.986937	Dolichyl diphosphate is a dolichol phosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a dolichyl diphosphate(3-).
10055578	1.3962233 10.701703 -4.807413 -7.745642 -7.319056 -17.419014 -7.9750834 0.99831873 5.2307205 5.209179 10.683902 -8.279784 0.8478299 16.641932 6.8406105 -2.6109035 14.763386 1.6317194 -24.712711 5.6842537 -0.3207438 -19.696615 -6.3328543 -5.290235 -2.9605265 -5.277879 1.2408652 20.878391 -2.4205327 -9.19514 1.2896056 -4.444085 2.4056668 7.687171 11.44259 3.7946339 -0.86066264 8.385543 0.5623691 -5.479468 -2.0539818 9.095553 5.45371 -17.404245 -0.004119307 -9.954801 6.794837 -2.226852 2.2613664 13.052019 13.771931 -4.195782 7.486309 7.610376 1.2821208 6.4594684 -11.825047 -3.0387878 -5.532716 -2.3620102 0.83898675 -4.868947 -5.5967646 11.699095 -6.6380925 2.1652136 8.407732 6.2141805 -0.577859 7.236462 2.0248458 2.4384956 -8.87199 1.3002535 -0.15767118 -7.685169 -17.637806 20.037905 12.532586 15.782877 -5.9819493 -6.3917885 -1.3425206 7.795251 1.7936699 -6.5202537 3.8905854 -8.995103 21.79967 -8.765596 -1.3246741 -5.849856 -4.101741 1.7390245 -2.702336 5.3459673 7.123823 3.7825444 -5.5101337 -3.6537766 5.070795 -17.488188 -17.949852 -4.7796316 9.61209 6.215426 -3.7493374 -11.421283 -0.66009367 4.404444 -8.334604 -2.164355 -3.7162707 -4.1864977 17.968193 -8.196988 1.8927625 -0.0027133822 8.209534 15.377852 4.6773267 1.485596 -6.7010465 -2.9507225 14.361484 -19.036612 17.48326 10.930915 -6.248644 12.689495 8.037622 3.5878403 -20.294094 8.840135 26.600128 10.31683 0.45391434 -0.50196344 15.361789 20.817009 -6.9148397 -3.2354379 -6.691517 8.047692 14.412976 -17.90994 -8.985894 5.498582 -14.895777 -1.1408197 8.266444 -2.4204214 -28.069204 7.602514 -0.8401418 -1.2718273 14.301384 6.692805 5.688545 -14.090455 -11.879585 5.5134826 -3.4926567 -9.843551 4.631289 -5.0742517 25.957422 12.72291 -14.925725 -7.444228 2.7687137 14.711632 8.387587 1.7303872 -6.095054 -5.0703106 9.470025 10.344554 -7.442486 4.5548506 2.2674043 -3.1857712 -21.104265 -5.182632 2.55216 -4.864897 -13.490922 9.501333 0.5939131 2.3439844 9.026375 7.3016644 4.5235248 0.34173614 -3.0406518 -3.8039567 16.76678 -2.210495 -0.38877934 3.7946408 0.6562145 -14.377188 4.7112164 14.335452 3.185446 1.8023118 4.049447 -2.6424203 10.000021 5.4298525 -0.86195123 7.1242895 -0.0986749 -9.795629 5.4534388 5.3858914 -0.44793627 3.623841 2.6728182 1.0456464 3.0277421 -9.438399 -8.224537 3.8498118 -9.838769 -4.5148606 4.9726157 -0.4864077 5.4337525 -1.477176 10.425322 11.359245 5.8553696 -4.9099135 -3.500193 2.5756872 0.061442077 -0.8859178 -6.7198753 -12.152061 -2.872906 -5.5433817 -12.634593 0.81270385 2.5178404 -7.374626 4.003387 1.5073667 -3.3547235 -5.589461 5.525005 9.02662 -1.6147187 1.8584491 -2.3042088 0.22365287 5.3866515 -9.563248 2.7674444 -3.9666636 -4.4241567 -11.069851 -7.4032464 1.1681283 -10.55775 0.8501221 0.82146657 2.9905455 4.524254 0.63490206 5.6070433 -6.4523706 0.2700239 21.684114 13.268662 -0.74993557 3.0133543 5.5060306 1.1822615 -2.1821425 -23.449303 -9.33495 -8.755389 11.628869 7.924126 -12.236873 -0.53578454 -2.5394368 18.093063 6.077761 5.1588492 -0.32920766 20.67292 -0.8359185 -0.6488942 -20.932936 6.6891284 -5.041856 6.9498878 13.680189	Dicerandrol B is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol, a primary alcohol and a member of xanthones.
67992037	7.9703403 10.532813 0.22057906 -8.736566 -3.0306556 -17.501 -7.5139947 3.4890964 2.367337 12.588394 8.665033 -15.810637 -4.0596147 11.294917 2.160497 -3.091905 8.477107 -2.866202 -23.100615 9.741205 -15.193915 -15.310963 -13.339277 -13.004072 -15.509707 9.031963 1.922755 24.960436 -5.336467 -12.148028 3.3283145 -1.539227 -2.7685945 13.256446 23.133898 3.3016531 -8.134063 17.45648 -8.42128 6.3523445 -11.265381 -2.9364073 10.103765 -1.7984096 -10.418956 -5.012015 1.6542083 2.940705 -2.3041415 19.150148 13.597795 -2.8636086 13.487771 2.6395054 12.156385 0.4409712 2.6338873 7.666489 -3.0048816 -2.5554006 5.3487177 -19.770603 -2.0091963 23.059214 -1.464567 -1.2414408 3.4975898 4.8698454 5.1199284 -8.364407 -5.522456 3.9389343 -13.222104 5.185514 2.7863855 -8.013036 -10.027974 18.883356 4.168239 7.293138 -11.49629 -4.17175 -2.290988 14.19295 6.983075 -8.898615 11.518716 -0.6738859 25.749197 -12.05123 4.8078213 2.3570144 0.897368 2.2842803 -2.1867628 3.7473037 2.390161 2.5620267 0.49700797 3.5496995 7.1537952 -6.094723 -16.837803 0.5784208 1.0382055 10.166935 -6.9346933 -6.7769103 -3.4996958 16.500809 -14.721588 7.8505416 -0.8922382 -1.5239149 11.192629 -9.238992 -2.8525202 4.619741 14.258071 17.547722 16.353678 7.5485888 -12.411028 -3.7593267 11.276658 -30.515957 21.34533 16.050085 -8.187748 15.366459 15.641643 -3.6072066 -16.453644 10.831726 20.31385 2.369356 10.7710705 6.592341 23.103695 11.30487 -15.716463 2.3868222 1.5736233 9.731143 16.565685 -20.456057 -12.276224 18.020298 -15.693439 3.4307163 1.7425652 -2.46808 -14.755088 6.5068235 0.83518547 2.142118 15.578913 16.276026 23.9245 -5.1009235 -21.156681 4.067137 -14.245984 -11.227486 -4.2163444 -2.5780497 22.574871 11.413557 -11.613776 2.6346786 5.2346764 15.330987 1.7148813 2.9717984 -5.6811504 -3.8855326 13.732714 17.791979 -14.952509 -10.075097 -4.499777 10.025145 -13.054517 0.4688273 12.317135 2.9411907 -1.2244436 -1.9036849 7.6561165 11.406357 10.445023 19.311398 3.6325881 -4.4154654 2.6351874 4.24202 7.4446087 7.485128 7.1907463 6.39397 -0.81017005 -1.5328707 11.761045 15.914222 8.144551 0.29009324 2.7982497 0.2133526 1.3026544 10.111713 -2.4959402 -5.5709248 -6.161727 -14.531777 -1.3428321 6.1568613 -4.5553555 -5.4909945 6.892604 -4.5122733 1.356376 -2.8759944 -8.687107 7.2368164 -14.950915 -9.211981 -11.648261 2.7495265 -4.103909 14.074015 0.6870273 1.4562539 2.0458577 -5.8406644 3.9639535 4.689069 18.126377 0.8336465 -7.4233174 -9.539234 -9.430359 -3.8839157 0.15675911 0.06723803 0.6915576 3.9284241 1.8711154 0.06784243 -6.644519 -1.779482 8.341867 1.8643469 -5.5076833 6.0453672 3.4192064 9.161204 9.873451 -14.72332 -6.5552115 2.1249387 -7.5630765 -3.107072 -4.9290705 -3.2910228 0.6621462 -4.2632217 4.529387 -6.326804 13.778825 -3.4938653 -5.3828464 -6.2656045 -3.0635688 8.954263 15.069873 10.459648 -3.9584208 -7.4996243 7.208701 -8.407366 -13.731399 -5.6913342 -2.143927 0.077371925 12.054074 -7.6050396 -12.620787 -5.5016947 18.947111 9.8132715 10.895364 0.51793754 23.887302 -2.526885 0.027783535 -22.814987 3.7250915 -5.2545824 6.6281195 10.257343	Cholesteryl 6-O-myristoyl-alpha-D-glucoside is a cholesteryl glycoside in which cholesterol is linked glycosidically via its 3-hydroxy group to 6-O-myristoyl-alpha-D-glucose. Produced naturally by Helicobacter pylori, a bacteria that colonizes the stomach and which is associated with protection against asthma, it is also chemically synthesized as PI57.
8330	0.053757876 5.1058435 -2.6640148 -2.3751702 1.7086933 -3.8796291 -7.618034 0.051416155 0.8465044 -3.4006362 7.1523895 -3.8956454 -1.7231525 2.6704109 0.7160233 1.6942737 1.3247042 -0.21369368 -9.35545 3.925649 -5.622841 -4.837306 1.9502767 -3.1315575 -1.2119881 -0.1013464 -2.1583467 4.2818604 1.3468331 -2.0713675 -2.9483666 -3.90097 7.086256 5.2798343 0.0136591345 6.495398 1.373535 1.5791361 1.8395755 -0.4405604 -3.8741815 -4.8346143 0.22179855 -5.21352 -0.36579537 -0.115213186 5.7366276 -6.7652435 -1.6206545 0.8742797 3.9095862 0.20279023 6.4247746 4.2366204 2.9544733 4.03076 -3.6601856 -1.4946045 -6.2229924 -0.617935 1.7086524 1.881885 1.112712 2.335771 -0.28324553 2.0176346 3.3853128 5.703816 -1.9979458 3.0872283 2.4209232 2.696638 0.8263451 -2.057747 -1.7550023 -2.326773 1.8167988 3.521296 10.209557 4.239354 1.1498713 -4.7441835 -1.6751003 -1.1872455 0.31858635 -2.6467118 -1.8445064 2.4874048 5.6760745 1.2920322 0.16734722 -2.236091 0.54990596 2.536079 -1.8850349 3.960579 -1.3685975 1.791928 -4.420907 1.3852992 3.7316923 -0.7422723 -5.352562 -1.850645 -0.31457984 0.0064991787 0.18500403 -0.57411706 2.1465297 0.22437108 -3.3785594 -3.7733161 -0.7760204 -2.2024636 1.1239195 -2.057014 -1.259274 1.1654469 -1.0024801 2.2010446 3.7278802 -5.667805 -4.594877 -4.1184735 3.329792 -0.8322685 3.4432874 0.7627843 -1.0423949 0.15413046 -0.33160383 -4.4056683 -6.6509447 5.497011 4.4237523 3.5864577 1.631362 -3.7768807 3.8390472 2.1224847 2.8768082 -1.5888873 -0.90971816 0.1701005 4.1441913 -6.2341356 -2.5288281 6.205675 -3.7615628 -2.3508787 3.3431058 -1.6785096 -4.617794 -1.4622133 2.4384146 0.37526545 6.358495 -1.3387794 -5.0916867 -1.285996 -0.24673122 -0.28924364 -5.4317403 -0.7591881 1.4794267 -4.7239795 9.017385 3.8552673 -4.8794947 -2.8018568 -1.3259474 1.2629058 6.2068553 -5.4201703 4.0874934 -3.4336152 4.298371 -3.2338758 -2.2937944 1.2918293 1.7716854 1.7858683 -3.575422 -3.5407445 2.810403 1.6891105 -6.584573 4.0788155 -0.18398197 -1.0176003 6.256645 3.1152377 -1.0484066 -1.433944 -6.638969 -1.952122 2.031551 -5.4835486 -2.4170816 -2.083389 1.1603367 -6.769297 4.3065023 1.159891 0.42799675 0.15597007 -1.5553234 -1.6392167 2.9776268 0.013043851 -6.337426 6.653359 2.833235 2.2706 3.2628105 -2.1170537 -1.7030642 -1.6086979 -3.4588811 0.91537756 4.0872684 -6.1274657 -3.1420562 -1.324307 0.04813835 -2.0394864 6.4522753 -11.064141 3.8301654 -4.702529 3.980922 5.760446 3.5274105 1.3595613 0.15982509 1.1298494 0.17582324 1.3797069 -1.0711104 5.518317 0.46199614 -7.008106 -1.5112728 4.238037 -1.698212 -0.7926546 6.7009535 2.1774983 -5.0751753 -0.05401354 -0.42410225 4.1262536 4.337342 -3.9580667 -5.409485 -4.2113056 4.9009438 -1.2683271 3.2423131 -5.4264092 1.6975826 -0.07371405 -0.15236579 3.7388885 -4.7109137 -2.4165652 -1.2528878 1.6163917 2.2164707 2.8503857 3.8507347 -3.10968 3.484123 7.573517 8.2661495 -5.26015 3.2882395 4.3357296 -2.2405753 -0.5219837 -8.130691 -4.068954 -3.7091901 3.1210384 1.3429681 1.4528112 2.203867 -1.3200288 0.39614677 -2.9215326 3.1065085 4.7592196 0.42700136 -5.8924904 6.9294195 1.7014339 1.7122202 4.5747347 -0.3279723 0.4223238	Tecnazene is a C-nitro compound that is nitrobenzene in which the four hydrogens located ortho- and para- to the nitro group have been replaced by chlorines. A fungicide used to control dry rot, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a C-nitro compound, a tetrachlorobenzene and an aromatic fungicide. It derives from a 1,2,4,5-tetrachlorobenzene.
127527	-0.33766955 8.536325 -6.421689 -7.0162234 -5.034868 -6.857317 -9.24693 2.3449812 -1.0827034 2.8777602 8.259331 -12.499788 0.4532348 10.918816 -2.1406868 -5.9881883 7.0856752 1.6950148 -10.585983 10.178318 -5.5754604 -2.8600562 -10.490808 -9.450713 -6.714681 -2.0612652 2.505988 9.009586 -6.694609 -10.290542 2.1996007 -2.286075 0.7271247 15.108443 7.101694 6.5020394 -0.76492333 2.453369 -0.013188064 3.7211666 -2.9192445 3.6309624 3.009457 2.113409 -8.778837 -0.7791624 8.842792 -6.2466846 -2.5095208 -1.9497976 13.0168915 -1.0729064 3.0725827 7.6187797 -0.37347507 1.1742914 3.2326252 -1.6482002 -4.412509 -5.9787683 1.7060819 -8.992927 -0.32069665 13.518537 -8.27645 1.8316103 2.539267 5.181406 -5.880919 7.4673233 -0.20160344 3.7374244 -9.483236 -6.172122 -3.7980318 -3.0088665 -9.550841 5.807314 10.632026 13.036002 -6.033693 -6.3185534 0.55053204 14.038219 1.9789193 -2.5388317 2.6263473 4.5380964 18.555853 -11.324408 -9.441968 -1.0672388 -0.55134904 6.3772187 -8.777688 7.497621 1.3690311 -2.0736487 -4.963262 4.8315644 3.4684517 -7.3241744 -10.07196 -0.8292894 3.7056572 -1.9576541 -0.59339166 -3.041788 -9.047617 14.853934 -2.0657976 -4.688118 -11.302581 -6.12694 8.754954 -4.804331 0.6850073 6.6406956 8.153105 9.997176 2.1552896 -4.972281 -9.068325 1.2383937 10.505799 -11.182346 22.863623 8.802921 1.0215927 9.118961 10.571758 1.8819901 -17.644999 12.009977 19.392872 -0.53293645 4.335783 2.727662 14.331951 11.583527 -2.6208923 -2.303633 -0.2060487 5.7385683 13.002549 -8.726754 -10.112792 14.780197 -7.7171893 -0.9436135 5.189988 -1.9540573 -11.701925 2.275024 -1.8193303 -6.502254 6.2803154 6.1178627 8.565515 -11.243006 -10.970488 -0.47395942 -18.661299 -2.6212473 1.0591638 -15.543215 23.909637 8.562392 -7.3166304 -2.2320383 -1.7876703 -0.7070673 14.2902775 1.2279325 0.6445891 -3.1647277 9.419793 12.939834 -6.7658515 1.6904738 5.4345393 -1.0018297 -4.2423663 -1.0876789 7.161355 -3.499231 -5.7872796 9.442367 -0.5101147 3.1294308 17.067604 1.3964839 4.701144 -6.9786496 -2.332378 -0.021393195 1.6970478 -1.5767472 4.22793 -0.019743085 3.3102002 -8.398092 -0.26374626 7.059511 -1.1903774 4.963278 9.674831 -5.396277 8.158287 5.6227784 6.858507 3.3864174 7.92545 10.690325 8.317224 8.853026 -5.0603466 0.8567308 -3.0318465 2.133933 6.4928346 -9.231555 -7.399534 -1.948183 -16.398727 -3.7761736 5.070593 -6.747228 -5.567409 -1.684469 2.357425 6.705007 -3.228318 -6.5157795 3.8965077 6.016398 1.0680956 0.15709525 0.26557988 -0.46376762 1.262289 -10.120201 -7.9166064 -1.8951411 -1.0999403 -6.1639595 9.02399 2.2952108 -7.495371 -1.4685184 13.860051 7.630748 4.326573 -1.8809525 -6.9529557 2.5567162 9.784365 -6.9623537 2.9575322 -9.2404175 -0.376803 -8.196672 -13.172367 2.9166949 -5.06367 -1.530348 2.12864 6.723987 8.711675 1.605441 2.0032017 -1.7534575 4.9188347 13.747931 13.790302 -6.458703 0.51778156 -0.8729234 -9.106457 -7.176894 -10.289881 -0.7799306 -5.3771486 6.737394 6.832898 -1.4411985 1.0349095 3.1125824 2.1184561 -2.1715984 11.5011 -2.5334487 13.071415 -5.5700364 2.691032 -15.180412 1.5182588 3.8357968 3.486316 5.6841526	Cefbuperazone is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and {N-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-threonyl}amino side groups located at positions 3 and 7beta respectively. It is a peptide and a cephalosporin.
10412012	1.3978894 7.673971 -5.2063828 0.25748694 -4.6722307 -7.604601 -7.6052604 -0.030400448 4.1345596 6.654044 1.0586176 -4.048081 -0.13620748 11.3961735 3.431421 -1.6583383 8.22718 0.086102664 -10.657244 6.9643836 -3.060492 -9.608494 -8.903618 0.5777218 -5.9486203 -1.0916739 -0.9844334 8.442371 -0.19057056 -6.663314 0.7813999 -3.5600853 1.9437047 6.997586 7.4385757 0.1918228 -0.16446272 6.755228 -3.5674121 -0.8460131 -4.374401 5.4072733 10.671183 -1.6520213 -1.9998873 -4.808274 4.1770024 -4.2993107 -2.7431405 1.2164061 9.616814 -4.98836 6.7260866 1.902661 -0.12876454 4.196487 -3.5907319 -0.72800463 -4.2596684 -3.556434 6.5050163 -5.741172 -4.7812037 9.433737 -4.9969425 -1.5652567 2.6266863 6.7031746 -1.0982472 -1.5937898 -2.4709218 4.3302755 -5.2607613 -1.4798325 2.3919652 -4.170284 -4.839775 11.2857275 6.5610094 8.510748 -1.6606553 -3.9425642 1.9310408 8.383503 1.0501848 -6.7907944 5.541203 -3.2413633 13.371749 -6.591338 -1.0676495 -1.4477098 -1.7141122 1.2255768 -7.800917 4.4973664 1.5281487 -0.21125326 -5.807148 -3.2586024 1.516635 -8.603016 -10.828487 -0.6579051 9.779088 2.1775618 1.9013901 -8.731952 -4.5278053 6.6522803 -3.3752477 0.6693036 -0.119516954 -2.0669546 11.402471 -3.815009 0.43844873 -0.23718068 6.577024 6.229542 2.241815 -1.6103015 -6.388835 -0.41775948 9.676707 -12.843398 13.194668 5.2822814 -2.202674 7.87731 5.052021 3.1505022 -10.964606 5.0965633 16.031551 3.547373 4.4424033 0.7391551 5.5959272 10.467766 -0.97302675 0.13633138 -0.89419466 2.9290538 8.797914 -3.4775915 -5.7476206 6.7534914 -4.5839376 -2.1073658 4.105805 -3.0327156 -10.766104 2.0968766 0.44783983 -1.2760638 8.739413 4.3531475 4.436632 -5.6662993 -7.319134 0.02692831 -8.671705 -1.7650734 -2.455222 -5.344556 15.440272 5.245689 -10.253028 -4.228645 -0.27898622 4.4408727 7.852216 0.48075438 0.6520834 -3.798482 2.0602574 6.5540776 -1.8628273 5.156028 0.0244191 2.1597757 -9.0112 -4.1818953 4.0554137 -2.565164 -8.93987 5.721823 1.1754506 0.5355103 10.695301 1.3078461 1.4541752 -1.2633245 0.5313124 -0.13562876 8.813986 -0.54945934 0.48664016 4.918705 2.8240895 -6.8417964 2.0100088 7.5956306 5.6750393 3.7159328 6.500362 -6.34892 5.0482526 5.8124924 3.0793686 1.7852802 0.22175765 -3.1343086 2.640637 3.2591085 -2.6052706 0.87734854 -2.5088506 -2.5125954 4.4187613 -10.820661 -2.312372 -1.902045 -4.746751 -6.8986573 0.062391847 -2.532068 1.5153588 -0.6534308 5.6966186 4.8612843 6.2324057 -1.9902235 0.4802331 2.3083003 -0.08436182 1.8011254 -4.256071 -6.0477552 -3.2343593 -8.238022 -10.098481 2.757514 -1.7394962 -5.336238 2.0442913 1.7663581 -7.8834662 -7.4173365 5.4486475 5.3201404 -0.6376667 2.1205945 -0.31251466 5.031251 4.227732 -4.8820972 0.4094282 -3.0830631 -5.181726 -3.9827673 -4.8334374 0.88295835 -7.4038677 -6.046243 -0.51381063 0.752175 2.5219288 2.2304173 2.6753185 -1.465099 -2.5683804 10.3097105 9.760774 -3.4632535 2.3880966 2.9175386 -3.465034 -3.6785297 -11.405124 -3.2468412 -4.557923 7.033453 3.7277932 -7.390717 -6.5350947 2.0223563 4.86733 2.3020794 2.6978698 -3.4816122 14.951343 -0.06653104 0.04543878 -13.452402 3.701574 -3.3057694 1.8306397 6.236691	Aranotin is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has a role as a fungal metabolite and an antiviral agent. It is an organic heterohexacyclic compound, an oxacycle, an organic disulfide, a delta-lactam, an organosulfur heterocyclic compound, an acetate ester, a secondary alcohol, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic.
91847075	-4.6928186 8.24292 4.951091 -1.0270102 0.95037305 -25.710295 3.2908406 -0.7175104 15.267638 6.188637 -0.11837003 -6.4354067 -11.174367 5.8733053 5.9450126 -3.218324 6.590181 -12.043471 -29.710714 14.079393 -7.2415094 -20.968931 -14.861172 -7.108637 -10.831355 2.72336 4.6476097 7.840278 1.9573522 -9.117698 3.145747 -2.838615 4.40521 11.748327 20.648579 1.6938367 -6.5329223 13.184979 4.241075 0.9726503 -13.477572 6.2463927 -1.747571 1.690024 -4.766746 -0.0605492 -0.7490671 9.131569 -1.8631829 27.145716 9.897187 -3.8151553 13.25852 2.8874362 20.387848 -0.16561724 -4.491347 13.217556 -4.131247 -3.3351834 6.8326206 -9.306682 2.7062411 6.683885 -9.010473 1.0913 6.824828 4.848993 -0.9880477 -9.38686 1.920824 6.1758385 -14.9815 5.025604 -0.41976815 -8.214337 -22.514336 13.552941 -0.7560991 2.9460714 -13.526595 -10.236773 -7.753907 4.206532 7.636138 -3.8649096 11.689439 3.5787807 11.065071 -4.002131 -2.2269523 0.2593909 0.18431856 6.654059 -2.868189 -5.145679 12.459586 3.345587 -0.46842194 -4.8093424 12.631867 -0.84630346 -18.252756 -1.2476871 11.147831 4.2958937 -2.6658487 1.6314204 2.5604696 7.7159066 -10.279647 7.179821 3.6027124 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.030798 10.665716 11.458988 3.8714585 -14.208607 -5.1946673 9.307696 -24.484613 21.702555 11.28536 -15.6307 11.655938 0.51686853 7.325466 -17.454874 21.980646 27.16474 4.917985 6.0296226 -4.3062267 22.56472 17.800821 -9.411281 -0.4595132 4.353118 6.6232476 28.84588 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.37945 6.167173 0.8652123 6.4893003 23.662014 12.967476 26.37296 -6.119862 -24.79747 0.9802733 -12.264418 -1.7594886 7.8910594 -3.9789767 35.308453 10.864951 -15.087483 0.45407254 10.521082 14.63091 11.433041 -2.374449 -3.9808812 0.21367212 19.143015 18.13293 -4.740933 -3.099499 -12.919259 2.5513096 -13.140028 0.98570114 1.8355093 -4.0989647 2.9629598 -10.119674 4.3056984 -1.018239 9.966414 6.763448 3.9217236 7.773482 1.2320724 9.510913 2.824141 2.0464637 3.1694903 2.9081318 -0.45884246 -2.8872833 6.764842 17.16935 5.8413672 -1.565427 -1.6013873 0.5575512 -0.4215798 9.703332 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923122 11.613122 -4.0601277 -0.1761254 7.002818 -7.1665664 -2.204534 0.6950312 -2.7343926 12.698338 -5.7206407 -11.545228 -12.418644 4.771574 4.594526 7.0052705 -0.3837512 2.8886893 2.0749009 1.4594297 -2.772464 2.2800796 13.058889 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660092 -0.8604371 -3.998816 10.699119 2.5830023 2.302428 -9.108337 -3.948377 -2.338202 4.944559 4.8487206 -7.56468 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.9259787 9.217414 7.8468623 13.508066 -3.453736 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.595799 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802337 -11.857348 -6.8833365 -4.441912 15.486067 4.4717255 8.478094 -8.904356 23.012444 -2.501587 5.532764 -20.646904 -3.609942 -4.2781053 11.232221 5.818021	Beta-D-GlcpNAc-(1->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
54758615	0.6843117 1.4642535 6.546198 -4.796809 4.782149 -1.4638708 -4.3388844 6.06479 -4.6309624 5.982456 8.055847 -4.5156703 3.2821603 -2.9445484 1.880093 -2.7887344 -4.0623612 3.8486156 -3.2565491 -0.25423366 -7.249899 -3.3769429 -9.025467 -10.344531 -1.7653098 9.989326 1.047801 6.4370914 -5.071443 -1.5449871 0.9640344 -8.286449 -0.15547597 1.0622097 3.2881305 1.8573205 -0.31149918 7.527626 -1.1542226 2.933139 -4.315907 -13.598976 -1.6326686 0.2732476 -2.282055 1.118089 2.8919935 1.3764277 -3.2559547 6.28256 6.300117 -0.25380966 6.703418 3.1377726 4.124153 -5.2220383 1.3781284 2.6021976 -1.7597525 0.13405925 -0.61845875 -3.1603746 1.8485565 4.5647383 6.418756 1.1714443 -2.7822592 -4.706617 3.3544104 0.58076715 0.7730129 -0.36026818 -2.0680203 2.6874628 -2.5065176 -1.0527911 0.22371152 2.2084992 2.166095 4.2762966 -4.021272 -1.0380205 1.4502286 3.2801442 -0.7479956 -5.090248 3.3030245 2.188209 7.9595265 4.837042 3.2903907 2.6400821 3.0555694 -2.0753782 -1.4316914 0.15981394 0.12778468 -0.09471987 2.0081127 2.3481514 4.0341244 4.293324 -5.6204824 -2.5743465 -2.8016696 1.7037742 2.5024636 -0.76789457 5.6572123 3.9679375 -3.3131998 -1.1634619 -3.9189951 3.9924915 5.469512 -0.78637207 0.8367736 -2.5492108 3.244979 4.2834234 9.729777 1.335351 -5.818018 -1.4742364 2.3364172 -11.534042 5.434816 3.682272 2.0308845 3.4812737 7.3147464 -3.3582244 -0.4400291 4.0374527 2.0784838 0.8551502 2.8570879 -0.5368176 9.990262 -1.4820416 -5.388745 1.7582061 4.874092 5.2857823 3.9549227 -9.183882 0.49126858 6.6655746 -5.742526 3.3569758 1.8854601 2.995595 -5.268532 -2.5887005 -0.57386273 3.1710753 8.409624 3.928334 6.720875 3.0621223 -5.4833145 2.0805705 -3.198351 -6.1293807 7.733834 0.44125837 0.3163318 5.2875223 -5.50208 3.9430938 2.903097 4.6470914 -1.6210194 -2.1545143 0.045820642 -1.7998683 5.745734 2.6109786 -10.351764 -12.842007 3.3531413 1.3379881 -0.91789603 -1.235991 3.15684 0.4852341 0.43303016 0.5796664 4.8726034 5.6728277 0.5708212 11.160611 -4.5182223 3.8644223 -5.271899 2.6024837 -2.539328 2.7098417 5.7878976 1.473568 -5.790887 -2.8753097 6.1235375 4.786053 -3.1274767 -6.508436 -2.004858 4.2782884 -0.02838359 3.4887273 -5.989292 1.0199345 3.1194136 -7.805852 -2.260301 -3.6499312 -6.1363378 -1.2294846 5.721304 -3.262246 2.8050632 2.6999564 -3.7111948 4.345327 -8.685575 -0.86863077 -1.0937967 0.8058579 -3.2700565 5.530114 -5.316773 1.0606362 -1.5534834 0.14768326 4.0771055 -3.2312894 7.2293835 0.41415006 0.6220033 6.9538503 2.5906727 0.7862655 2.0499887 -1.7507339 4.0756445 -0.030991547 -1.6875086 0.68858206 -5.068899 8.248658 3.253474 2.6044858 4.2805357 3.8945553 -1.4004277 -5.841519 2.4148407 -11.883499 -0.5688852 -0.5554888 4.5387 -0.58902043 0.23649037 -5.6484027 2.8977728 0.7905854 0.7866023 -1.0607104 7.9400287 1.8051157 -0.8528017 -1.8757781 -0.24082446 2.1780643 5.1689897 -1.0601692 0.61823165 -1.7263913 0.4083886 0.31604964 -0.743616 -5.217781 -8.415955 -3.1361623 12.738084 -0.5769766 -0.49331453 1.6352439 5.3642364 3.6943042 6.103545 1.6424618 2.7232416 -5.3091435 2.0222063 -4.5900526 1.1296823 -2.145033 5.1856875 -0.46932337	Caldopentamine(5+) is an organic cation obtained by protonation of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a caldopentamine(4+).
5282166	-4.149638 8.221076 2.2518544 -3.0541625 1.4264505 -25.06835 -2.9809742 2.9134204 11.074728 3.430478 6.980102 -13.600559 -8.560124 19.250044 12.612024 -1.9797904 10.75617 -6.960863 -32.482975 14.699164 -8.57662 -18.428545 -8.310022 -10.093192 -4.8235073 1.0751413 0.57206726 12.133963 -1.4944284 -5.684664 1.0666968 -1.4599012 7.664963 10.369587 15.461145 3.4060059 -3.7566388 10.018419 3.6113884 -2.9400804 -10.677663 3.5852017 -3.3344548 -6.511528 1.3270532 -0.75595266 7.765658 1.8100402 2.4891286 25.67732 11.123498 -2.16214 9.999653 4.9567165 9.725666 3.2932255 -10.5296545 3.0192852 -5.7317395 -3.1153777 -0.72906804 -9.040666 -1.7596743 5.022066 -5.1449594 -2.088319 3.8321152 5.9145947 -3.532754 -1.1659923 4.943632 1.6544071 -7.0274363 5.0233574 -2.377048 -10.980573 -19.62009 21.454638 7.293261 9.053293 -4.671514 -10.831982 -3.8994467 1.4651774 5.36694 -1.8241425 7.0554953 -0.27001536 16.179825 -7.9739056 -1.7331165 -8.588914 -1.5128636 1.0765743 1.8921434 -3.844136 8.409649 3.450977 -5.5843825 -1.8200555 7.546817 -8.801215 -18.898664 -2.0423546 13.91284 5.726645 -0.5544663 -1.8003839 4.677071 0.015088946 -10.844753 4.2287793 2.0671372 -2.159283 20.101833 -12.867563 -3.4450765 0.7755205 11.86658 14.845722 13.190865 3.5273051 -16.348253 -6.191635 12.690185 -22.216063 16.511353 11.671019 -16.592863 7.8977785 1.8312087 4.4463444 -16.784554 11.67353 29.153666 10.858036 2.8628602 -7.5797453 15.40791 19.206589 -11.042468 -2.3862543 1.4615157 9.3185005 29.08755 -11.814426 -7.907655 12.863269 -16.37321 2.4218972 17.388983 -0.18634257 -22.49441 5.5003138 -5.969517 9.208973 21.284071 9.277984 14.42679 -11.983304 -16.386494 1.7332019 -7.8175416 -4.7323985 15.351499 -4.899825 34.916084 9.858229 -8.80294 -4.965748 6.2199903 11.543297 13.682634 -5.89849 -1.0138335 0.71723115 13.8378105 9.264785 -6.0680547 3.6815374 -5.1282883 -0.91492 -18.070745 -3.996493 4.8070245 -6.042781 -2.1957324 -3.3678992 1.5626558 0.49816042 11.123129 3.394483 2.4187999 7.1383915 -7.825311 5.872336 5.2281466 -1.5400472 -1.4709799 -1.4250764 3.0557086 -9.968752 7.1957445 13.321893 2.8208454 -2.0109432 -4.8571005 -1.9231031 4.0696893 8.584904 -0.775146 4.486408 -7.1040726 -3.5908623 -0.27558237 7.450853 -2.8410943 5.468055 2.2478042 -10.434484 -0.8148371 -10.355405 -5.1565084 5.2889624 -8.832411 -10.572118 0.63966227 -1.2803206 6.969239 -3.1444092 4.911634 11.127724 6.1077886 -0.24087454 -7.7544837 -0.5812921 7.3382587 0.94135386 -11.503869 -8.033588 -2.3405366 -8.870006 -6.4657426 -1.1951123 10.281702 0.6187765 4.4272447 -6.554887 -4.358952 0.40650854 3.5977218 9.306484 -2.3625236 5.248432 2.3209941 6.351492 2.6388268 -19.333336 -3.818618 -3.6950612 -6.719139 -10.885806 -2.730669 4.8739533 -6.8368545 -3.8270288 5.8972173 3.9234154 8.245295 4.6235104 5.9893045 -2.0588543 -0.72230726 12.7130785 22.366167 11.240691 4.4507027 -0.5944102 8.335485 3.2310526 -7.822516 -10.41447 -4.1149173 5.857804 14.075077 -13.181668 -1.7055978 -3.636002 18.239796 5.9791126 3.0088885 -3.4037023 21.262257 -2.4383154 6.419979 -15.636026 1.7933053 -6.3486876 9.285704 6.4929414	Quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a tetrahydroxyflavone and a sophoroside. It is a conjugate acid of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-).
440977	0.0015638918 2.4140308 -0.45247167 -0.07711767 -2.6263309 -6.031913 -2.074453 0.2505881 1.4631937 4.7736793 0.5450329 -1.2831471 -0.6019453 2.0959353 3.345831 -0.26504284 2.6662967 -1.2162389 -5.4848757 3.7483883 -2.5538409 -6.043448 -3.1156197 -0.53986686 -1.0978984 0.73390573 -0.27724844 1.9550426 -0.28217497 -3.342954 -1.2181976 -2.0369513 1.0817133 2.9323652 2.6440792 1.218057 -0.43005553 3.9148564 0.008531004 1.0520531 -2.2401361 2.4434872 4.1703954 -1.6744113 -0.015015304 -1.0742896 0.6131915 -0.6169583 -2.6124108 2.8339024 4.086212 -1.7655666 3.2703269 -0.0062307417 2.3769655 3.155406 -1.7341762 1.295336 -0.5393061 -0.28244606 4.102587 -3.1153252 -1.47562 3.5618646 -2.6745067 -0.29969853 0.8678372 3.1947591 -0.69389564 -0.62779415 -0.15353169 2.018595 -4.1591544 0.2739375 0.6502202 -1.3539357 -0.7569556 2.6071758 0.040766805 3.2481866 -1.2589889 -1.4925339 0.4951706 2.3530672 1.7645401 -3.6255481 1.1671375 -0.42150813 2.3163314 -0.58169156 1.0605798 -0.11088371 0.16342151 1.1388701 -0.43421847 1.0294017 -0.07705441 -0.078846425 -3.747952 -1.6034136 0.016873067 -1.6173021 -3.4993896 -0.69637424 3.7602649 -0.12621844 0.40413204 -2.048239 -1.2702881 1.1946361 -1.287195 0.022733215 -0.4340755 0.12352279 4.4341006 -0.87891126 0.9587697 0.3670472 2.283813 1.3299328 0.8645833 -0.13512112 -3.1757567 -0.75537723 2.4236147 -3.373238 3.1546555 2.334529 -2.7728212 2.3516753 1.3639688 2.4742446 -3.8725126 1.5043023 5.7494054 2.3336306 0.5635397 0.34971476 3.650972 3.0143132 -0.010441899 0.032429792 -0.41587925 1.1821077 4.418985 -3.4722557 -2.6205232 1.3798959 -1.3283147 0.7919523 1.8875854 -1.9340725 -4.4520226 1.0740855 -0.7149563 2.4037783 3.9434962 1.6405487 1.6983776 -1.345605 -2.3136132 -0.121154085 -1.172643 -0.35959923 0.7565143 -1.9838196 6.4891796 2.2171779 -5.030665 -1.1128255 0.8090933 2.2358215 2.5668697 -0.20500976 1.7487956 -0.40635863 2.7612138 1.6557105 -1.0953617 1.1094313 -0.03180968 -0.06311482 -4.1499267 -0.9323517 2.2221055 -0.69104517 -5.5098667 1.5564424 -0.21762669 0.3554925 4.141824 0.8868924 -0.1085639 -0.30082366 -0.16101108 0.8149668 4.6066837 0.5265235 1.1269822 0.73212767 -0.99855053 -2.7405236 1.5678205 3.6222217 0.40789947 -0.06237723 2.343361 -1.7970408 2.5857878 2.512689 0.2906025 2.0875778 -0.4458645 -1.8535014 2.090974 0.010159519 -2.4826293 0.48442906 1.4683838 -1.8517052 0.6993177 -1.9634154 -0.96566665 0.7619418 -2.884541 -2.3145394 -1.5090201 1.5277473 0.8110706 0.519158 2.3708162 3.0749283 0.798811 -1.476929 -0.6584016 0.49604276 1.6443806 0.042108 -3.2279353 -3.8098612 -0.73129195 -0.78547907 -2.5540729 1.182344 -1.0137627 -2.9842968 -1.3603961 -1.1580834 -3.5996838 -3.4854603 1.9449722 1.3098321 -0.54491234 2.0167966 1.8065743 1.6481099 1.4959378 -2.0173852 0.6868591 0.3716088 -3.2922273 -0.8449305 -2.3921647 -0.05501485 -1.823709 -2.191243 2.1514065 -1.5876603 0.49894595 -0.40065226 0.660205 0.9681318 -1.4182664 2.3624268 2.5091555 -0.4703643 0.29679045 1.7031183 -0.07151078 -0.35339645 -1.7004818 -0.6900352 0.3144039 1.5586174 1.7655232 -2.2665224 -1.6663128 0.94748294 1.3851781 1.7360824 1.020875 -2.2290146 4.933053 -0.70411766 -1.2139174 -4.007625 1.993223 -1.6641736 1.7792027 2.5132103	(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
3002143	1.2860343 6.366854 -4.162519 -4.1901665 -10.619603 -9.420354 -5.397995 -0.5763782 3.9389806 11.545734 8.27346 -6.6363544 -1.0630115 11.4261465 5.165505 -2.452306 14.200952 -3.1227498 -18.393774 2.9815297 -1.2828548 -18.249998 -7.953409 -2.2341151 -7.8059726 -1.8346678 1.6538459 18.943943 -0.45873925 -11.1029825 0.4403096 -2.978412 -1.9192203 9.026584 13.634429 2.366743 -3.2347167 9.017914 -2.2494915 -0.88873756 -2.5657172 9.594659 11.372092 -9.558868 -6.132634 -4.536673 0.45118612 2.1250455 -1.1722939 10.078911 12.570056 -7.5860333 9.382552 5.590414 6.4988256 6.1478467 -4.083505 2.781812 -3.5036492 -4.14264 8.993536 -6.677704 -2.7344213 15.173893 -9.334443 0.7838595 9.0064745 3.4602969 5.6838517 -2.1385934 -3.1399717 6.232193 -15.676861 0.31053078 2.1007984 -5.184438 -9.419163 11.16752 6.048744 6.6140537 -7.1513066 -3.1848786 -1.7498293 10.060948 4.9349604 -7.276036 3.7909205 -5.8141713 12.315859 -4.444638 1.296987 1.0637106 1.0417781 3.4926114 -3.8929942 4.4475117 6.899841 3.2486725 -4.21837 -8.336064 3.4948156 -11.045786 -11.424553 -2.0917315 5.3324604 5.939588 -5.369392 -11.895342 -2.7904 10.469201 -8.697986 1.6274257 -4.1731644 -3.0358741 8.169531 -6.121214 1.1998452 3.6251004 7.761392 11.394779 3.2128932 1.9885972 -0.14101443 -2.274719 9.681788 -17.741358 15.7415 8.460554 -5.040964 12.908192 8.098253 1.9314523 -16.054548 8.373538 16.33429 5.23745 3.05961 4.308404 17.4023 14.665441 -7.1149755 -2.3556044 -5.724547 6.6652617 9.461032 -16.058996 -7.3237963 6.3621507 -10.337648 -1.0831273 -4.2474566 -2.5270524 -17.554602 5.586524 6.0797863 -2.7585812 10.398275 7.723075 13.843914 -8.82514 -14.308515 4.958407 -4.581935 -7.618251 -6.651786 -2.9034595 15.350316 10.660014 -17.302362 -2.4691553 5.136183 14.512981 2.6572366 5.1596503 -4.904371 -6.772035 6.849723 14.178049 -4.1643906 -0.9346334 -0.927408 2.99472 -13.891045 -1.1691713 4.020929 -1.5326135 -13.413906 6.1291695 3.5030837 2.1402144 8.5466385 9.948457 6.5893903 -4.3259454 5.82611 0.20281172 14.215623 1.23746 1.6550397 6.1389513 -2.2401457 -2.754815 4.3263664 12.706656 1.3576928 3.080514 8.669713 -2.0383039 6.084248 7.0612545 -0.6449916 2.3481834 -2.48556 -11.4944 6.4139366 3.0448563 -1.6984884 -1.3392423 4.5033035 2.486743 2.9230947 -1.0575353 -8.094694 4.2598853 -6.926455 -4.1769085 -2.593438 5.2060556 1.426627 6.172191 3.9972224 6.329463 1.1700819 -7.2120256 1.1279334 4.403168 5.049155 -3.4217858 -7.824089 -13.023976 -4.487858 4.8569 -4.900933 1.1928091 -5.698808 -4.6375594 0.15874667 4.5390615 -6.3230696 -5.189041 5.622312 2.215797 -5.883024 2.9118931 0.013970062 5.9884334 5.8721957 -4.7621217 1.5267103 -0.08554067 -6.4683843 -5.0942736 -7.1202655 -1.5738095 -6.817043 -0.4624492 2.5483828 0.952929 6.087073 -4.2114706 -0.32377505 -5.1670685 -1.0538132 13.228854 6.9501204 -0.9808118 -3.4435637 2.3102238 1.3182248 -5.270725 -17.903801 0.18367282 -1.8133122 3.1591115 2.3801305 -6.8738794 -7.002434 -0.23835397 12.772087 6.8079147 9.242466 -2.192999 17.091494 1.3581691 -3.8912716 -16.511585 5.4094143 -2.5565515 3.574923 10.219257	Helvolic acid is a steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has a role as a mycotoxin, an antibacterial agent and a fungal metabolite. It is a steroid acid, a monocarboxylic acid, a 3-oxo-Delta(1) steroid and an acetate ester. It is a conjugate acid of a helvolate. It derives from a hydride of a dammarane.
5480817	-3.84468 9.20175 -8.186566 0.33367437 0.5948225 -6.834546 -7.7486734 3.5144758 1.0314016 -3.7694683 3.816566 -8.047859 0.15591016 14.234224 4.167011 -1.8665526 5.9524956 2.9669993 -16.113958 5.6561003 -6.670244 -3.6170933 2.3064835 -6.958306 -0.09822579 -2.1324806 -1.2995269 8.176618 -1.7710156 -3.4823303 -4.646578 -2.184159 9.696308 6.5562577 2.4666853 8.516665 2.7022026 0.6800104 1.486398 -1.4975088 1.8366653 0.3625444 -1.4948218 -9.493797 -1.2259058 -1.5009336 10.133718 -4.90701 0.43029258 1.2723671 7.5212464 -0.96387243 5.1628094 7.339544 -2.338943 -1.5281138 -5.1396894 -9.713268 -8.450804 -1.7929541 -2.41221 4.300733 -0.34078598 2.1013138 -5.1676016 4.5876164 -1.3153836 9.311996 -2.8272796 3.3768685 2.2254727 4.4367166 -2.6796222 -4.3261447 -2.0969596 -3.63796 -4.0972977 9.972446 13.505925 14.196672 2.6137865 -6.8565545 1.9781752 1.8443635 -4.1007643 -0.7675666 1.0644798 -1.9171753 7.3191676 -3.6024203 -2.5030978 -6.2080746 0.6823595 1.9399877 0.33819938 5.110083 -1.8620858 0.4274037 -8.396427 0.3777014 -2.579607 -5.9522166 -10.983025 -2.8198733 8.271275 -0.7064534 4.3427153 -3.72359 0.42513487 0.2799183 -2.7671816 -7.539493 -5.5888734 -3.9094126 9.8600235 -5.18621 5.2744436 -0.8240971 2.860116 9.562892 4.3416204 -3.9881804 -11.590643 -3.4085052 9.455797 -5.212333 8.593913 3.8966153 -0.19112873 4.1721687 7.3899956 -0.9992739 -11.996419 3.9648418 14.429917 4.5420117 -1.1517298 -6.076374 2.0739074 12.5248 -1.346187 -4.880295 -1.2287254 7.3718944 10.128504 -3.146338 -1.7129364 3.4276545 -8.639369 -0.1321334 9.491578 -2.661485 -22.315153 1.6053193 -0.5402631 -2.6134613 10.131062 -1.1306144 -4.294916 -11.472572 0.39981037 2.2878306 -8.13666 -3.5350547 7.587614 -8.840702 13.529485 5.0962763 -4.6518674 -6.6601906 -6.632429 -0.7071032 9.636978 -6.4604316 5.0321736 -4.8532066 2.3876724 -2.8630958 -1.9848723 4.309396 8.767099 -2.4677904 -5.093798 -5.446883 6.8576393 -6.074033 -10.858148 6.523422 0.28950697 -2.9194984 11.587362 0.40797818 -0.48401096 -3.315435 -9.26829 -2.175285 5.634083 -6.9371066 -5.1146913 -3.6714287 4.082067 -13.938903 3.962514 1.9571862 0.9564201 5.573698 0.49114695 -6.2119074 9.58568 0.6760564 -2.6333497 13.935314 3.8305907 3.2417455 10.214989 0.7077785 -1.1078769 3.9567928 -5.2244835 -2.3200812 3.7998016 -15.1998825 -5.673585 -6.2369666 -7.2918553 -2.497535 9.068534 -10.331141 5.6815844 -8.695995 4.069928 10.984256 4.818793 -1.0338889 -4.222416 -2.402542 0.1495493 -0.2995662 3.3779497 0.6638864 1.7264701 -12.10551 -4.812825 1.9220119 -1.5718342 -3.9835196 7.564397 1.7447698 -3.7603567 2.7029986 6.3524475 5.038372 4.962646 -1.2155184 -7.06172 -1.4697669 6.4080024 -6.618579 4.5072618 -9.35975 -0.25342932 -5.3641405 -11.314278 6.8405375 -12.070071 1.003684 -1.6945194 0.82207155 1.7512867 5.8358183 6.752488 -3.5043335 -0.34085354 12.845209 12.128786 -5.7773952 6.5732827 7.5978456 -0.66059035 -5.621873 -13.181705 -11.032936 -8.275539 8.952429 3.802086 -4.691423 3.1649346 0.36161113 7.605741 -2.5405877 -1.0496461 2.9368415 8.53439 -5.856079 4.9347863 -0.20845333 3.599431 2.3883402 0.89714146 3.361079	Dichloroarcyriaflavin A is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is an organochlorine compound, an indolocarbazole and an organic heterohexacyclic compound.
16736466	-2.24295 6.5378346 -2.7766283 -3.2889175 -2.0177753 -13.73171 -4.1975045 1.267945 3.8667197 4.1073165 7.866252 -9.505807 -0.9536262 13.10258 7.9497094 -0.82621735 7.2293563 -3.1439147 -19.774664 6.471118 -2.6939492 -11.217284 -3.2589579 -8.340556 -2.8717766 0.15783885 2.2661653 13.243014 -0.8998311 -5.6887712 0.53065604 -1.7225024 4.703014 7.7463403 8.305142 3.0900664 -0.6466379 6.0320463 2.618252 -1.9581184 -4.9057055 3.9656222 -0.36318648 -7.591057 -0.115901574 -3.7426908 6.320948 -2.1324937 1.257372 13.555192 10.083954 -3.0964088 6.094072 4.58151 5.5098605 2.581404 -7.441015 -0.21849148 -3.7549758 -2.170251 -0.5083704 -3.3986826 -2.5740967 6.2938776 -6.553721 0.8087568 3.1376364 5.522751 -1.9032385 0.94628 4.7488604 3.042128 -6.8030267 1.6540623 -1.7222633 -6.6064577 -14.657099 12.691916 8.75757 8.222828 -3.165926 -5.837684 -1.7972219 2.4621546 1.7129056 -3.5032485 2.0347452 -4.578074 10.4742565 -3.932369 -2.3092542 -5.4977026 -0.41752407 3.2930574 -0.5305855 -0.5371394 7.0616617 1.68091 -4.935966 -3.192819 4.5343823 -8.681519 -12.925371 -1.7122861 8.508272 2.4821196 -1.8086051 -3.9947793 2.5823045 0.2086876 -5.3192816 -0.5800257 -2.2766414 -3.8551443 10.721723 -8.392583 0.4391383 3.1913497 6.738658 9.684096 6.5772753 1.1804953 -6.1692004 -4.6242085 9.304301 -14.717454 12.809558 7.330243 -8.297068 5.910136 2.9194992 3.507697 -13.847059 5.944174 17.776299 7.3422284 -0.13306049 -3.7262614 10.9537945 14.341646 -6.5584774 -1.5379914 -1.8046582 5.552927 16.512398 -11.356153 -5.2791314 4.6208653 -11.755574 2.2702703 9.131472 -2.3769045 -19.016344 5.218247 -0.11005476 2.5304193 12.838164 4.790717 6.7992134 -10.929719 -11.487541 2.8605971 -4.1252456 -3.9469433 6.449725 -3.5164208 19.759659 9.598367 -8.9703665 -5.2768655 1.6862268 6.8104377 8.138544 0.3307391 -1.5336652 -2.4344692 8.646014 7.9602923 -4.743204 3.1222053 0.23797378 -0.4916745 -13.904051 -3.8514497 2.8133922 -3.8586445 -6.840166 0.35969076 0.4059918 -0.3068859 6.5316515 3.6469176 3.2247167 1.6715086 -4.7040043 1.1257751 6.8267345 -2.5207105 0.6800081 1.6073676 2.6715777 -8.087175 3.8300707 8.589207 1.0607377 -0.8251586 -0.14686146 -3.2096748 6.374681 5.045402 -0.081735454 6.6256456 -1.7058924 -2.6191516 2.0392313 4.487988 -0.73389876 3.0312274 2.5344782 -5.426163 1.833582 -6.9484425 -6.503189 3.5090976 -8.223585 -4.5151534 1.7553635 -0.5853519 3.345774 -3.03408 7.526661 11.21356 2.6233602 -2.3431933 -3.8269439 1.0375988 0.8343256 -1.3432422 -5.777149 -6.732279 -2.4609878 -5.175071 -6.0971956 0.15456802 2.9914322 -2.2676394 3.220066 -2.7443862 -4.479401 -1.3593483 3.574445 8.361529 -0.9829055 3.4781015 0.33858192 2.860096 3.0573483 -10.265399 -1.3278357 -2.2970471 -3.92719 -8.798847 -5.1151876 2.146758 -6.979231 1.2503643 3.2940347 3.3879073 4.2864895 3.7211142 2.242131 -3.635715 1.4641057 11.631054 12.658736 1.5313996 3.5390236 3.895494 4.5411577 0.7621876 -12.412317 -5.654503 -4.636656 5.9807835 8.879446 -8.549098 0.87167394 -2.8747602 10.828579 3.5121627 2.6376767 -0.8689143 13.511649 -0.98177266 1.9545045 -12.077256 4.167965 -3.4510834 4.7384443 6.5299377	Alvaradoin M is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 3-O-senecioyl-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10S stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid.
56659541	-4.8650727 2.6928434 -1.2445707 -2.4799912 0.5532447 -8.837139 -8.008855 0.82137835 -1.0751139 1.1325959 10.561743 -10.915378 0.3888414 17.332727 9.778849 -0.67517596 6.3872347 0.38750374 -14.656181 7.967683 -3.7583485 -4.763163 2.2830446 -7.111345 0.7620754 -0.91710985 -2.6571474 11.258635 -3.265699 -2.4097178 1.293735 -0.9621555 5.997166 5.234372 0.72509134 5.375074 -0.16387117 2.7637594 2.1055124 -3.1307921 -0.4408352 3.8409421 -2.1366742 -9.5711155 5.3531 -6.3032703 10.589891 -7.2787194 4.1636806 7.9209886 7.33743 -2.667869 4.4656315 5.333176 -1.6623557 2.600177 -7.4407954 -5.6703386 -5.645827 -2.7013702 -4.6813326 -2.7696104 -4.6045256 3.983034 0.37210095 -3.2588239 0.9133228 1.2292454 -0.40105754 6.0600734 3.4589307 -1.8930221 -0.46547008 2.2710814 -3.2469852 -4.2697606 -9.627781 14.474982 9.986794 10.40317 0.7026239 -5.866596 -0.06729561 -0.7914254 1.4930359 -1.1340348 -2.8653674 -5.1729546 13.732831 -3.9374573 -3.0928166 -8.19739 0.7053304 -0.45185232 5.0166836 2.126648 2.3884947 0.53537625 -3.6891527 0.26803783 -1.2289758 -9.586902 -8.195863 -3.1542478 5.130895 4.0509105 0.36772814 -9.082789 3.8204386 0.23229674 -5.762232 -2.529256 -5.6687126 -0.76896316 9.982384 -4.711987 1.9753044 -1.321191 2.8648853 6.986973 6.105447 0.6433882 -5.387098 -1.342721 10.670054 -9.822361 6.873065 6.1937523 -7.1893926 2.429158 3.636156 2.0402963 -10.395447 1.915154 11.890996 7.207917 -3.628493 -4.71585 3.30131 9.505164 -5.6207323 -2.503162 -3.6379282 5.182556 12.494045 -8.917577 -1.5288186 -0.059886664 -7.292468 2.0951874 10.738345 -4.0400386 -17.231777 4.691505 -4.3851542 4.522628 6.970335 1.1715361 1.2732811 -10.420279 -4.763434 0.40949896 -2.2054975 -4.1472535 13.217358 -4.184816 12.339252 7.703207 -4.037058 -4.4159245 2.097646 3.0862098 6.857134 -2.7071452 3.600815 -2.4878244 5.1862154 1.8187122 -5.6903367 2.3465605 6.5640974 -1.572052 -9.069616 -4.7707815 5.020834 -3.1355228 -8.8406925 4.984208 -0.16363561 2.0305572 4.719734 -3.5419662 1.2035155 -0.44110695 -7.6372495 -1.9940922 3.8566194 -4.2039614 -1.507595 -2.171688 3.5517867 -8.475568 2.9250512 3.1660051 -0.3842059 0.13197011 -3.0312238 -1.462287 6.38663 2.8976576 -4.671989 7.654161 0.16704474 -0.73043245 5.2392654 1.9813489 -1.3414642 7.6008263 -0.95496917 -4.1273 4.422523 -11.128312 -6.8093557 -2.8940945 -7.943325 -1.8979704 10.871234 -3.3832896 2.8884244 -6.299296 5.3770347 12.7034855 2.4071782 -4.1713934 -4.140012 -0.04502272 -3.0050688 1.145504 -0.76956457 -2.6063006 1.0818992 -6.8994627 -5.0396533 -0.9365834 1.7875675 -2.210539 5.2451644 -1.1575197 -3.7678034 1.9541473 -0.87726825 6.2750454 7.965799 -0.58633393 -4.5877833 -1.4290564 2.0366902 -6.8107033 2.1354446 -8.557546 -1.3753091 -6.1840878 -7.0647254 6.6796427 -8.507628 -0.04825911 -3.4065418 1.0632905 0.28584936 6.7407722 4.8012385 -5.4031 0.30831635 12.439945 13.380835 -3.783173 6.4565516 7.0090756 4.2530293 -1.3028415 -12.234827 -9.236617 -9.149486 9.790915 7.342053 -5.950419 5.9803495 -0.15577331 8.53658 0.6794007 0.7219475 1.9413446 10.036131 -4.0953894 3.3538923 -4.381038 0.5989771 -1.7631482 2.6319942 7.051631	Candidusin C is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a 4-methoxyphenyl group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is an aromatic ether, a member of catechols and a member of dibenzofurans.
6994719	-2.8025727 2.712153 0.6398438 -3.441262 2.7953124 -6.2784147 -6.03055 2.547014 -4.447901 2.954995 6.7325573 -7.0631685 3.3539808 8.507882 6.1028996 -0.82730365 2.1518373 2.131752 -8.047874 3.9539633 -4.415758 -3.383859 -0.6991565 -8.461838 0.7788788 1.4453688 -0.5853938 8.305385 -3.637669 -1.425122 0.11175148 -2.8785698 3.064353 1.9103329 -0.44226524 3.7609215 1.9106545 2.3884678 -0.25006923 -0.318778 -2.7243044 -0.58899426 1.689878 -4.718684 0.11938083 -3.8507452 7.728873 -3.72085 -0.030519202 5.455237 5.607328 0.43749642 3.1095607 3.093564 -1.3876468 -0.2535872 -4.048256 -3.4898865 -3.2684574 -0.1613345 -4.1063304 -1.6496823 -1.9138446 2.4905608 1.9082279 -0.50980586 -1.3318158 -1.6043352 -0.38270432 3.5241556 1.452738 0.5040114 -0.40518683 2.5963187 -2.277902 -3.082127 -3.932375 6.7104373 5.7861714 5.970687 1.0075854 -3.1054852 0.93265086 -1.1016958 -0.36871928 -2.264036 0.44883022 -2.620236 8.592097 -1.2197062 -0.39540964 -4.8104625 0.81780267 -0.63927364 2.4754195 1.275271 0.57311314 0.34717852 -5.083363 0.026360974 0.43136433 -3.739683 -6.6036663 -3.414864 3.7808712 2.258082 0.5801082 -4.8181095 3.1074321 1.1015944 -3.5654614 -3.8806262 -4.870751 -0.75320303 6.8537827 -3.7405226 4.6994467 -1.0541147 0.9753605 4.8435493 3.5198352 0.33530456 -5.273952 -1.3107629 7.224769 -8.01649 3.6409116 5.850833 -0.9776858 1.3976659 4.687482 0.68143266 -6.199419 0.5899337 6.3914404 4.32396 -1.8378485 -3.132218 4.7182627 3.341859 -4.135126 0.008268222 0.16383833 3.531226 8.610971 -8.425544 -0.7118513 1.0958154 -6.4406424 3.6954803 8.045112 -3.6509707 -11.083481 1.2191465 -3.1842666 3.108967 5.5662518 0.8770051 1.2294545 -5.425757 -3.1232097 0.15147755 -1.7597724 -3.8981466 8.105925 -1.8708429 8.457775 4.2707005 -2.4538722 -3.391895 0.5436735 1.2080886 5.135526 -1.0988961 2.6836696 -2.9130425 4.4538245 0.45762217 -7.9676056 -1.6226771 7.0579767 -1.3802718 -6.1553717 -2.7440195 4.9327145 -1.1287692 -4.7313976 2.062893 -0.48977125 2.3430755 4.904719 -0.20944035 -0.53192276 -0.5331538 -5.4511256 0.29248238 2.232409 -0.987534 0.73932743 -1.5305029 0.1950703 -8.460638 3.4142003 2.8416038 -0.9371272 -1.6376796 -1.4603631 0.0857334 5.170931 3.3450325 -2.6326208 5.6003447 1.9637254 -1.8495255 2.8932881 0.09794403 -3.9734883 3.2653062 1.0434171 -4.0274467 3.7013376 -7.686513 -6.3442526 -0.33587235 -7.573628 -0.26982725 6.006807 -1.0769838 -0.79757905 -3.0208967 1.2765107 7.793533 0.8077121 -2.3798459 -1.6644161 -0.0076851193 -0.94683915 0.8674725 1.2506002 0.52665454 0.92288446 -3.3275506 -1.4740846 -0.53810734 1.8233078 -2.3702579 1.9054656 -0.4457695 -3.5245795 3.542714 1.1829835 6.4261594 3.8355713 0.9973579 -4.3640294 -2.2461407 2.4528952 -6.616703 -0.03789346 -4.818698 0.003550604 -3.5458536 -5.0619802 1.7747035 -5.5360556 -0.50031257 -0.95228374 1.142686 1.9926747 4.6990795 1.96791 -2.499391 -0.35195112 7.63536 9.347915 -4.0440183 3.5912287 4.7527695 1.5830228 0.31908476 -6.6370144 -8.101153 -6.971818 5.161713 7.52998 -3.4946284 4.7705383 -0.00040362775 6.346315 0.4586197 2.4937842 1.5311079 6.0041685 -3.1021469 1.7077645 -3.5760412 1.6609907 -2.2026267 2.7007678 3.6387272	4'-O-methylnorbelladine(1+) is an organic cation obtained by protonation of the secondary amino group of 4'-O-methylnorbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4'-O-methylnorbelladine.
2259	-3.0701933 7.9653387 -7.505679 -3.4468272 -1.551337 -11.968793 -7.821371 6.2476416 -1.5312357 5.741382 6.092468 -10.782315 1.0662096 10.280788 9.173742 -1.612309 5.538988 1.2993609 -13.616574 7.1848 -6.0699816 -9.656697 -0.8987332 -9.148522 3.3809576 -1.3189397 -0.87259966 9.61983 -3.9497695 -9.135535 -2.3765728 -3.8826509 5.121742 8.139885 0.48040175 9.162377 2.4177153 4.6596127 1.4362996 2.5788772 -4.1287265 5.5430603 3.2000349 -8.784416 -1.3779087 -1.7992846 8.407712 -3.961342 -4.1589446 8.274609 11.129777 -0.50792646 4.935084 7.0457907 0.35431013 -0.511626 -6.727832 -7.203493 -2.6057947 -1.3973112 2.2447677 -4.9197116 -2.5475862 0.87682927 -4.799784 2.9307618 2.9287298 4.264651 -2.4174795 4.7769027 5.330696 2.0697513 -5.0581017 0.17701226 -3.9258485 -5.826211 -8.463343 6.774028 10.020155 9.84359 2.282254 -7.699489 0.85088414 1.9230098 0.90259373 -3.9201045 -1.5230056 -1.087221 9.166425 -2.570323 -1.4411387 -5.491306 0.8256949 2.9885077 1.5417643 2.051775 3.8885179 -3.4441204 -10.876688 -2.317509 -3.7146428 -7.341282 -10.545877 -3.935645 6.945145 -0.87596846 -2.1478007 -6.126573 0.24068889 1.5407135 -4.3051324 -3.7342815 -5.8103566 -1.8468863 6.8879046 -2.4953153 5.396978 1.5148934 1.8754152 9.305356 4.105364 -3.4051151 -6.5451064 -4.125527 9.029443 -5.5989494 8.7235155 7.9221034 -3.276812 3.1369872 7.7670317 4.2888217 -11.447142 0.6635245 9.534664 6.2474604 -2.720319 -4.6449575 6.7938814 9.989967 -3.7015073 -2.3038282 -2.8242712 4.2566385 11.980502 -10.372963 -4.0476665 0.81093085 -7.0608397 2.733029 9.296009 -8.00489 -15.716954 2.7649136 -1.3437452 0.25584424 10.056802 0.66674256 0.8387792 -7.6304946 -2.930898 -0.58109033 -2.9351735 -2.8357146 8.952779 -7.595085 13.351528 4.5230308 -9.216174 -5.419019 0.6026 -0.31008598 9.231447 -0.961395 3.8440437 -2.16785 7.54448 3.710948 -5.261723 2.336731 9.552716 -2.180587 -12.167162 -4.104618 4.395965 -0.8850266 -12.237625 5.4266043 -1.0450394 2.2655704 9.3358755 -0.8615855 1.9867865 -0.030270249 -9.914575 -2.280862 8.540149 0.3316628 -1.0180309 -2.9923866 -4.608415 -12.697804 -0.15915772 6.4821506 -2.4061253 2.1422002 4.9525995 -5.23133 8.891457 5.562466 -3.1368053 12.01311 3.227232 -1.3051755 9.914976 -0.8555166 -6.701245 1.9552453 2.842454 -6.2448387 2.5055199 -6.2366343 -11.057702 -0.3781927 -10.060677 -0.5562889 6.5943666 0.3411516 2.3244781 -5.6765857 4.670306 14.4393215 0.593056 -6.508628 -2.274218 2.1684017 -1.4762036 -0.5749962 -0.34158832 -5.0790343 -1.2044783 -4.8320866 -6.6582947 3.0712197 -3.3623936 -8.137812 6.813785 1.6542623 -6.586556 1.0909668 7.2627993 8.017845 2.4056995 1.0458081 -5.410905 -0.29182252 6.1480165 -4.79137 3.2875845 -8.35755 -1.7402374 -6.838117 -7.7903104 3.7518637 -10.49081 -1.6410466 2.2255435 0.46942645 0.90147984 3.6649947 3.2534955 0.16296655 1.4098601 14.192102 10.764736 -5.7658606 3.496281 7.1124024 0.82097036 -1.3559287 -10.291 -6.029406 -1.0258458 7.2957554 6.9341006 -6.5313797 3.313119 0.6911668 5.312479 0.33180964 3.0556521 0.78559005 7.890601 -2.33676 0.96390307 -6.359372 7.2194743 -2.501842 3.6483333 9.073694	Aurintricarboxylic acid is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.
15593124	-3.0432963 8.5401125 -4.6177983 -7.3109493 1.2907401 -22.01423 -7.7366233 4.6054 0.92769027 4.3621216 15.660531 -16.38642 2.995882 24.329945 18.452707 4.8290615 15.742174 0.33179063 -28.9315 12.51052 -7.6566386 -18.027557 1.416393 -13.999184 2.9476929 0.8343463 2.4215276 21.913284 -3.9603133 -2.8355937 1.4018584 -5.1950397 11.073919 12.483349 4.5293555 4.237636 3.046689 6.0750375 0.6122634 -7.61354 -8.463795 4.7139087 -0.34602588 -15.788053 5.892245 -8.443019 17.300117 -8.654539 5.6170096 22.9667 14.255438 -1.6660383 8.910866 6.8731947 0.04384362 8.106146 -21.201176 -4.8318105 -6.13784 -3.2054381 -5.7131143 -8.321529 -4.9031734 6.813118 -1.5891546 -7.512001 5.8156137 6.404559 -3.415229 9.242837 8.88187 -1.6672453 -1.5152454 3.4359255 -3.7175858 -13.761279 -19.985655 25.42838 19.862888 14.279099 3.2417924 -11.027868 -1.4270667 -2.0115619 2.956253 -6.86131 -1.5693789 -8.342367 24.943594 -8.85357 -0.75167376 -14.491054 -2.77795 1.9775862 3.505154 4.6446347 5.896494 2.9289098 -12.803727 -2.9077988 5.9363937 -20.383331 -21.880903 -3.853195 16.407726 4.3406973 -4.9136257 -9.6178875 5.6477094 -6.346948 -11.1391735 -3.0873904 -2.3385437 -0.21094586 20.925194 -12.929632 2.1428602 -5.28375 6.938631 16.700901 10.648181 1.0439094 -14.732785 -7.5818577 19.959906 -19.111889 13.728094 13.06951 -13.877689 7.724118 3.2053802 3.8692312 -21.384176 -1.0219189 27.736235 16.225521 -4.010761 -8.942477 11.656109 19.001812 -8.7285795 -4.421063 -2.3992677 10.358366 24.618622 -17.42481 -4.568351 3.1382506 -18.559504 4.60245 19.686235 -5.285773 -34.773163 8.119294 -7.9847717 8.486355 20.135914 3.8805382 -1.6286579 -18.61619 -11.349539 1.3354931 -1.3002379 -8.291508 15.809893 -7.0173197 32.024174 11.565699 -8.601161 -14.965407 -2.869564 6.8189945 16.893568 -4.531721 2.9434724 -1.9193245 8.022946 5.8243847 -8.455697 12.182069 7.198457 -5.7806654 -26.001722 -9.27676 9.005039 -7.6645446 -9.819172 2.1118336 -0.16261375 6.5139713 9.755223 0.10851513 3.0937493 3.8300314 -18.21152 1.4583893 12.580751 -7.294621 -3.4337547 -2.5506735 6.6240563 -20.574345 8.592569 10.656821 -0.78068405 -3.959396 -2.7684412 -4.767063 11.771657 7.4078183 -2.0114942 12.304366 -2.2412846 -7.731426 5.639845 3.2929318 -1.9569935 7.900975 0.8724321 -10.636868 7.9786634 -18.841465 -11.321285 0.7946104 -14.209857 -8.854741 9.025144 -4.4371715 3.2916455 -9.935897 15.551815 17.89878 7.525608 -1.8586143 -10.347639 0.8564165 -5.229977 3.6247149 -2.1787531 -11.091038 0.5747633 -14.176235 -12.799466 1.1676763 6.8786955 -3.9798028 2.2670307 -2.517141 -3.021853 2.6060188 5.415211 19.55037 2.771127 6.7398577 -6.4064865 1.0200462 4.512491 -19.285608 0.2773142 -7.4038353 -2.676294 -12.556784 -10.181642 4.925946 -19.270975 0.035536483 1.2231743 3.4586642 4.2024574 11.792405 8.023401 -7.635646 -0.66620815 24.453249 19.561096 -4.859225 10.234001 11.258195 6.5217576 0.29010254 -23.329025 -14.458545 -10.881173 13.116711 16.037722 -17.185162 4.041074 -3.6926758 18.428818 4.4724326 0.13253835 -0.5687354 18.939157 -1.253889 3.882272 -15.305997 10.481649 -12.62496 8.381067 9.172841	Procyanidin B2 3'-O-gallate is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has a role as a metabolite and an antioxidant. It is a proanthocyanidin, a gallate ester, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
40490677	2.034095 7.6362004 1.4288325 -5.110258 -2.8918264 -5.967177 -5.4490237 2.8089707 -8.245498 6.4508247 9.638639 -7.8843517 3.1461968 1.8876523 1.1634908 -3.0741174 3.0382035 4.2890453 -12.225142 2.4809766 -3.5421062 -3.674024 0.12443493 -10.077528 -4.9036937 6.2782536 2.4986129 10.374152 -5.496049 -7.6006727 -0.20620908 -5.748754 -3.1335633 5.7611628 10.933349 7.654935 -1.5534575 9.551846 -2.1111305 6.3652587 -0.16066165 -7.400461 -1.5917804 -1.9893192 -9.033626 2.7576523 -0.38319796 3.024161 -2.6194556 5.711449 7.6537147 5.0118017 6.8645935 6.5026608 3.2994578 -4.764043 0.34434894 1.4256582 0.17753324 -4.839523 0.08451575 -10.424904 1.0988023 12.060604 2.1442842 0.34313303 2.9332125 -0.4971391 3.2268565 -6.6547456 3.9892368 0.5008538 -5.2116346 2.230178 -1.7425615 2.7729619 -3.341944 7.5443296 3.9518538 1.8390671 -4.7155476 -0.9387094 2.7805045 9.3119135 2.6985497 -2.7717917 0.5868172 1.2421273 11.118649 -6.6411433 2.0941603 1.8206027 7.0187387 -1.6205795 -0.19720244 2.0050454 -0.4211845 0.96494794 0.9226006 3.3926878 4.5903645 1.2402554 -6.404789 -3.1883762 -5.8648067 3.4264321 -2.0811136 3.0395446 3.5469844 6.441353 -4.5967197 0.09020968 -11.004105 -4.8115673 -0.37091985 0.8038998 -6.43888 6.9238544 5.9885864 9.492489 10.893095 2.3276904 -0.053948533 1.0568198 6.652781 -14.606971 8.246194 13.297014 -5.038729 8.515586 10.140775 -4.914375 -4.9888396 2.459788 8.360527 -4.8113036 1.8787591 0.76216257 13.571459 2.434544 -4.075291 0.098037004 2.1706712 5.6188045 9.406614 -15.190011 -3.5252185 8.2957735 -7.4455485 0.06903372 -0.93454033 -2.1100607 -11.661444 3.3190217 -1.1049051 1.8938845 2.2540498 9.218149 14.044903 -2.9680233 -10.95931 5.063347 -1.601118 -6.099875 7.4863806 1.1341888 4.7445836 7.7708073 -2.92801 6.6825905 0.8404598 8.900938 0.094168395 1.691442 -2.0941572 2.5357382 13.010568 5.599149 -7.4232283 -7.8108177 0.1644232 1.041253 -6.4924936 1.6893592 7.891917 2.6776736 -3.2769284 -1.3300503 5.2331347 7.3829184 2.6362925 11.135689 0.31607968 -3.1544652 3.2239344 5.4296474 5.3686333 4.6969576 4.542242 1.2824944 -1.086926 2.5343678 3.2296243 0.35222608 4.0605316 -4.817294 -0.08762793 -3.7296305 3.1049843 -1.6996676 -0.7884 1.9154829 6.163262 -7.5672603 3.58172 -1.9497956 -1.7577436 -5.176424 7.626151 -4.6885724 -3.525137 8.044568 -4.6148233 5.0886164 -15.624365 3.8016083 -7.375272 0.54282343 -5.774085 6.373197 4.1410704 1.5366898 -1.9427139 -4.2180347 3.7837095 -1.68595 9.382106 -2.123889 -7.826865 -5.617222 -2.5049665 -1.8911828 1.9921377 -2.7863946 3.120967 3.803699 -2.4911766 -1.1516775 -4.654783 9.97476 9.066215 1.4768099 -1.0656272 4.2880287 2.8943095 -5.1990952 9.115795 -3.5361314 -8.103635 -3.9128976 4.7557526 -5.4734325 -3.3828757 -3.9137268 1.9679196 2.9870017 6.481783 -4.388084 8.574147 -3.941799 -3.5022151 -2.0303707 -1.6222146 1.8812859 1.3531846 12.353394 -2.4892163 -0.750327 6.340438 -4.2335324 -6.9686003 5.600909 -2.02635 1.1643032 8.925237 5.7237873 -0.17576009 -2.8857782 8.5461645 7.0023327 6.0642467 0.66386366 6.889522 -3.8075335 2.5335336 -3.80313 1.6110975 1.6382616 2.4259315 3.190384	(5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoic acid is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid in which the two stereocentres at positions 8 and 9 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
98112	-1.6029383 3.3844392 -2.0146737 -2.471795 0.2965941 -5.2065597 -3.7195628 3.5280395 -2.2021697 1.014158 3.4251654 -6.1395764 0.085375205 5.2872796 0.941999 -2.450262 1.809797 0.5807185 -7.648446 4.4826074 -4.174458 -1.8292233 -2.114939 -3.7993662 -0.119258 -0.23209593 -0.48026073 3.4426935 -2.083593 -4.6358237 -0.36258036 -1.3317277 3.011975 1.8466218 0.3184104 2.0869825 1.9893025 2.2092469 -0.41006267 1.8510354 -1.6471152 2.0480688 0.92785984 -2.1781518 -4.2469454 0.0013329908 3.4811332 -0.7578795 -0.4407884 1.1508639 3.4910886 -0.2184493 0.80887663 2.380845 -1.0716554 -1.6000857 -1.2803602 -3.2895222 -3.7578228 -1.9041955 -0.92041504 -1.3386742 2.1009233 3.0108917 -3.0643802 2.7336588 -0.69787526 0.9060577 -0.99486166 2.3539295 -0.1915766 2.0469594 -2.8773248 -0.2806162 -1.6535385 -0.47144705 -2.3080637 3.137988 3.0252037 5.8059816 -0.35150656 -1.9929501 0.35072136 1.9717128 -1.0989608 -1.1680921 2.3202069 0.075996354 4.3138433 -1.2926182 -1.2870903 -2.4470158 0.17507519 1.0099416 -0.09054466 2.2140179 -0.6560678 0.19936992 -4.9499073 0.13708037 -0.8342484 -0.7514269 -3.7945025 -1.7097665 1.1225299 -0.5448412 2.0142589 -2.1841576 -0.4518614 1.0100728 0.25835297 -3.2330804 -3.770318 -1.5052662 3.5001771 -2.8494084 4.1931076 2.4507167 2.1080048 4.328654 0.42662942 -0.55916095 -4.127874 0.88730425 4.0695343 -3.5105996 3.7954924 5.025333 0.6091822 0.33308202 5.723137 1.4223821 -5.7664227 2.6966054 6.0317907 1.4888737 -1.6255094 -2.8945532 3.6011567 3.0164177 -1.1329497 0.70812917 0.6868706 3.2443488 8.533228 -5.498854 -1.8254031 2.7258735 -4.5567694 1.5415511 6.353632 -3.3008595 -9.270312 1.610892 -1.6972995 0.5407086 3.3788102 2.043492 2.4582891 -4.194102 -2.7422156 -0.6676485 -4.1498756 -3.56298 2.4585748 -4.8006268 8.620265 3.0104094 -1.9796776 -1.5900096 -0.7870092 0.1932711 5.6209397 -0.30104262 1.6730883 -2.5874374 5.8240523 1.7758465 -4.7717576 -2.9482267 6.539119 -1.6835837 -3.4001474 -1.1374716 5.2298527 0.58464473 -4.6217494 1.9767563 -0.5102903 1.194224 6.5721254 -0.3604812 -0.09776345 -3.3347178 -3.148676 0.017436817 0.041100353 0.075802386 -0.42792824 -0.9037081 0.3494393 -5.508339 0.4171887 0.17088977 0.5442161 1.206437 2.576635 -1.848902 5.326282 2.0527897 0.6442875 4.205231 0.3537765 2.8897018 2.53543 1.6221441 -2.96403 2.203378 0.5887097 -2.4608846 0.5085069 -4.2141423 -4.4418535 -0.87483907 -6.936446 0.9047631 1.2162759 -1.5349488 -1.0601429 -0.5343581 1.1612359 5.746357 -0.64228094 -1.5750186 -1.0773754 -0.016990796 -0.40655065 0.25915176 0.22732525 -0.20511407 0.9106213 -4.0123405 -2.9556556 -0.10169244 0.38821608 -2.3528104 1.1010251 -0.10796665 -4.061278 1.779384 2.4695296 4.7783556 2.0466795 -0.18044063 -3.8621497 0.6574649 3.3221438 -4.311729 0.92973906 -3.6199508 -0.6098133 -3.1801233 -3.8392272 1.8718882 -2.8375225 -0.4264723 0.17718768 0.9244507 1.2831265 1.5914487 1.2934479 -1.5773 1.7463491 6.132819 7.6304755 -2.4572875 1.5197382 2.2806349 -2.5682688 -1.9354048 -4.8963294 -3.8240173 -3.4769952 4.320247 3.28138 -2.8052938 3.1349394 0.24673073 2.9434316 -0.44179904 4.222847 -0.70675635 5.70226 -3.8328927 -0.02492696 -3.690519 0.2437238 1.8835553 1.7225056 2.805	1-methyltryptophan is a tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. It has a role as an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor and an antineoplastic agent. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
10098083	2.8263938 5.760555 -2.572502 -1.7964584 -6.4731917 -6.9306016 -7.8149967 -0.19778115 3.7176776 7.8739533 8.990499 -4.2544174 -2.1890936 14.1279955 6.7391334 -4.2032733 14.710886 -2.4196143 -16.377537 4.7282987 -2.544337 -13.672377 -9.722613 0.019637682 -8.575932 0.13241032 0.05639749 16.677519 -1.1383326 -8.947352 0.12435929 -2.2519445 2.2101283 7.0897894 12.124888 0.972933 1.5931976 6.607412 -4.669447 -4.8320394 -3.0240035 7.8509336 11.890914 -8.493077 -1.3751903 -5.2147107 3.5927553 -2.3661416 -0.1672003 6.4341955 8.57649 -8.670529 7.5575805 2.6905384 1.1354699 8.368495 -6.943059 2.763305 -5.0609984 -1.110449 8.445977 -4.6192465 -3.7536035 16.605654 -6.3406672 -1.8975599 2.5325308 5.8573384 1.7279153 -3.4120712 -4.9623504 3.2300656 -9.800156 -0.58928216 5.630139 -2.3709779 -4.3222013 14.724293 6.7286463 8.764767 -1.5029646 -1.2883584 0.9681427 8.316121 -0.68467313 -6.578879 4.295974 -8.352892 11.798491 -4.190724 3.4507236 -3.0481975 -2.4569597 1.4408076 -1.9359874 6.1323814 0.17350161 3.4518328 -7.130639 -4.6988077 1.756938 -12.847879 -10.224607 -0.95096755 9.662399 8.366555 -0.7270457 -10.006253 -2.68617 5.092296 -5.280718 3.226603 -0.18901005 -4.986771 14.417431 -8.965964 -0.050180435 -1.7846136 7.134905 14.023779 3.314339 3.5088217 -5.6531405 -1.0756304 13.832932 -18.29821 12.568193 5.16761 -4.0794234 11.805784 3.7464328 2.0827644 -16.100847 8.184212 18.479906 4.168183 1.3434844 -0.40199602 10.671825 14.526536 -5.833647 -2.9057138 0.0231826 7.5966477 7.3388977 -11.561754 -8.198462 5.7663865 -10.515022 -0.99378467 -1.024574 -2.7624142 -18.042906 5.572331 4.4712553 -3.3480148 7.1774473 5.865487 7.203933 -11.287992 -7.431251 1.7043446 -5.99732 -8.227504 -5.576672 0.11315683 17.080406 7.719782 -11.537383 -6.2149787 1.0611607 7.053354 4.1649585 -0.47457004 -3.9726207 -3.2779567 3.4414468 8.245397 -2.309235 3.1806045 -2.2469294 1.8273336 -12.556945 -1.3328292 6.5050783 -0.36899054 -11.5083 4.2631125 2.250776 0.05019301 10.465281 4.2584167 0.32151377 -4.4567766 3.0675516 0.7025365 13.08381 -3.0366113 2.1370854 3.7169917 4.678804 -3.4410534 5.2076464 12.613479 4.2064366 2.9474163 6.7136364 -4.6385293 6.787971 5.7177873 -1.5189912 3.2400284 -5.214907 -11.033993 6.539056 2.433078 2.9732656 0.936181 -0.3861639 1.5540699 5.062589 -11.145936 -6.1677895 -1.0576707 -6.5445156 -5.720053 0.5167389 -0.734672 4.7928305 5.371444 3.1321483 4.491118 6.822344 -1.9924719 -0.09884465 -0.12013244 1.8974552 0.7505448 -6.0490174 -12.044369 -0.74496 -3.7589247 -9.658373 1.3516421 -4.129467 -3.8483233 0.8036891 3.7380133 -7.053175 -4.3711567 3.9621134 4.9298625 -0.5694393 1.7557436 -0.54712033 6.414584 5.6336884 -6.203378 0.9558282 -2.5868762 -8.54333 -0.677265 -7.5340347 2.5621376 -9.393576 -4.1191397 0.50706553 -0.5597857 6.292771 0.5269574 2.7432973 -5.576438 -1.9714425 14.625263 12.429493 -1.1264675 2.7528672 8.634964 -2.9731984 -3.9822674 -17.67849 -4.0351243 -5.247405 7.854277 3.20756 -8.655166 -11.994584 0.63138664 15.275695 5.651388 7.593316 -1.1925004 20.095114 0.59395486 -3.8982375 -14.758792 4.6704636 -2.6629784 4.1168804 8.300457	Terpendole K is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.
49852442	-0.7119633 1.8652956 0.58383024 -1.2929981 -0.12510382 -4.7372265 -1.2908295 1.9327888 -0.43889093 2.1132321 3.7050357 -3.1110518 -2.4595823 0.7093332 1.1101809 -2.3326106 -1.4029211 -0.83069724 -5.3390894 2.2352781 -4.3700075 -2.5882862 -1.2776757 -2.5026462 -0.6885286 -0.1306233 1.1023481 1.1456541 -2.9330664 -1.4174244 -0.90850127 -2.338889 -1.883704 2.8512986 1.6541592 2.518713 -1.383557 3.2530696 -1.7610407 0.12653075 -1.2180294 -1.2963879 0.75109833 1.3657577 -2.8261478 1.0114937 1.6170645 0.4168499 -2.0094118 3.977787 1.6406412 1.8750507 2.7106633 1.5929394 -0.35866556 0.8808302 -0.30068487 1.4974365 -1.4969772 -2.3855565 1.359025 -1.8338686 1.477656 0.6560776 -1.4570737 0.044242404 2.0281484 0.24512742 0.2381189 0.15069166 1.2346866 0.19371313 -0.516719 -0.021140568 -1.9025677 -1.6933913 -2.0382771 2.9574943 2.489607 2.960206 -0.5660689 -1.7946776 -0.85055923 1.2424169 0.6900354 -1.3493114 -0.43108296 2.7984617 4.2210555 0.75491726 0.107526645 -0.25145993 -2.3108149 0.6530411 -0.1607045 1.7914146 2.4097085 -0.6337495 -1.385918 1.7488983 -0.6296946 0.92460763 -3.2458513 -0.18066022 0.051664155 -0.5087002 -2.2099946 0.8578849 1.1197029 0.37966132 -4.9565487 -0.54335475 -0.32107693 -1.8016574 2.075656 0.2528681 -0.96265334 1.044425 -0.53556895 4.122599 3.2364085 0.87194085 -3.9870327 -2.4330273 1.0484861 -1.3531026 3.1833768 1.392457 -0.49985942 1.28768 2.2723122 -0.5392673 -0.9550489 2.0351224 1.7241795 -1.2270411 2.44858 -1.0550401 3.966439 0.9683479 -3.3933685 -0.41341585 0.57956135 1.2434795 5.762073 -2.0270164 -1.8499819 3.6672325 -0.7082551 0.18125072 2.1435044 -1.5918024 -0.8625212 -1.0900321 0.17665887 0.74422914 2.5322142 1.2307622 2.802904 0.2165692 -1.5192727 0.22926337 -2.351249 0.16970196 1.8669193 -1.1971638 3.4923205 -0.4825828 -2.2453709 1.0603149 2.1225457 2.5545988 1.8540518 -1.2291448 -0.9665064 1.1440996 4.9872375 4.4881086 -1.3382509 -3.1750405 -0.58563846 2.492473 -2.9942415 0.7898258 1.1237968 1.4783502 0.5642843 0.91251653 2.0999508 1.4198296 2.5400658 4.3854575 0.83768594 1.47412 -1.0204883 -0.14662437 2.6682463 1.3090618 -0.52463037 -0.6393565 -1.2212453 -3.1436746 3.220294 3.5772936 1.7252202 0.2700172 -0.8803673 -0.050102696 1.3476119 2.8300219 -0.6770146 0.0765975 -1.0751282 -0.007673651 0.016775548 -0.13053648 -0.72107816 -1.4182333 0.10013506 -1.8757616 -1.5447756 0.47192574 -1.1023693 2.4190345 -2.6792858 -2.7047076 -0.64881355 2.493786 -0.31102747 1.4990872 -0.058150858 2.8183963 -0.32222193 0.7691021 1.1541214 -1.136581 2.417699 0.21998417 -2.973499 -1.6326308 0.5340767 -1.292835 0.072617166 -1.0556343 2.4985888 1.5856019 1.2900718 -0.9207498 -1.3358142 0.94603086 1.6638694 2.3474195 0.7695928 0.9234535 -1.5987632 -2.0305972 1.2535422 -2.2572565 -0.5070466 -0.049755067 1.3816239 -2.1629567 1.7867558 0.5533858 0.7594996 -1.4009535 1.1512458 0.8667128 2.145506 0.38706362 1.1136686 -0.5715155 -1.0636168 2.4056048 4.6460447 2.7521093 0.5915746 -2.0279343 2.1930432 -0.8768987 -1.8852247 -0.579598 -1.0486063 1.1835006 6.201138 -2.716176 1.1874399 0.54569113 4.039895 1.3962374 4.346572 -1.5283583 4.0737224 -2.2401907 -0.19785257 -3.5469863 -1.6391175 0.40164685 3.41454 1.7726796	(2R)-3-sulfopropanediol(1-) is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is a conjugate base of a (2R)-3-sulfopropanediol.
53262755	2.1056356 7.4239554 -4.8408623 -3.8404694 -5.3153253 -7.8138638 -7.872331 1.1332192 2.222576 7.36092 5.2439795 -4.8965425 -1.0167996 14.695895 4.688427 -1.5424759 10.980991 -1.996563 -13.886217 7.095144 -3.4684327 -11.386697 -5.624856 -1.8223573 -4.12307 -0.11224279 -0.69379365 12.344639 0.26679766 -9.355134 0.61267555 -2.4884229 -0.44683906 5.7539883 8.558388 2.4573538 1.2164323 6.316941 -4.671258 0.11879754 -6.5160546 6.170805 10.206881 -6.9848337 -1.4031045 -5.3025227 3.3720405 -2.7371047 -2.1270304 7.536748 10.864152 -5.614975 6.161915 0.6387347 3.3743083 3.9143562 -4.824522 0.3775314 -4.7726874 1.9059806 5.253259 -3.7292976 -4.2625246 8.712269 -4.3576083 1.3532115 1.5869857 7.088181 -0.5139017 -2.2245002 -2.0040898 4.364719 -8.1304655 -1.1957014 1.3445042 -5.005975 -6.568762 9.483002 7.336914 10.923419 -1.6538355 -2.4615107 2.486858 6.5764565 -0.8495022 -5.550893 5.032858 -6.24241 12.70433 -4.6360645 0.35878405 -2.2206964 -1.3710136 2.868578 -2.465447 4.435736 1.3625108 4.195509 -8.121881 -3.5268118 1.1531622 -11.083782 -9.555152 -0.64767575 7.9717174 2.5507324 -2.2192059 -10.405133 -2.9411542 3.572073 -4.8838363 0.49357313 -1.1468765 -3.0696688 10.078181 -6.055394 4.557023 1.5462127 4.086953 7.7575374 2.9188566 -0.261694 -4.7722325 -2.850462 9.796904 -13.780127 10.760929 3.7830887 -2.2023304 6.9106016 7.4551926 3.2745965 -12.767917 4.388608 12.803228 6.0215507 1.9966458 -0.923862 7.647023 12.183996 -5.0235634 -0.44800365 -3.3675342 1.8161485 8.968922 -8.110882 -5.40521 4.9146533 -8.192035 0.40012676 3.2746208 -5.077157 -14.448742 3.934234 2.6787329 -2.455128 7.178517 2.6459386 4.6743054 -8.113198 -5.062477 2.0342927 -5.635462 -2.368268 -2.0301487 -1.5490069 13.034375 4.9355454 -10.01937 -4.8525186 1.9283342 4.941342 5.3977184 2.5245485 -1.0548664 -5.4508715 2.69279 7.0316105 -3.2579272 1.4996547 2.174169 4.155931 -9.2564945 -2.6933656 2.4608104 -3.3391595 -11.331804 5.394372 0.11799654 1.746335 8.889784 2.1937256 1.0040185 -2.7815442 0.07305744 -2.2914407 6.8026805 -1.2732173 1.1701609 3.1895442 1.1212038 -7.1350837 2.7604926 8.436133 2.8849683 3.1258006 5.108802 -2.5392306 7.063972 7.0090384 0.99062353 5.004096 -1.469774 -3.3864741 1.915593 2.2585673 -2.1379957 1.2869368 1.0340399 -3.5605834 2.875634 -7.8821745 -6.0680003 0.60364157 -5.848996 -5.7864823 0.57959616 -0.21851557 2.151214 0.14115492 4.2773952 7.846644 5.451956 -4.2679896 -0.4691373 1.1928077 0.92274976 -1.0182028 -2.7850058 -7.235717 -4.9270377 -2.466513 -5.9468675 2.846779 -4.569114 -4.6229877 1.8369114 3.261114 -5.0786605 -4.944541 2.3943563 5.7961583 -0.9247073 1.5444231 -0.19364777 5.0848184 4.8329263 -3.785014 2.7811544 -1.4533097 -7.313314 0.5307667 -8.082383 -1.3259169 -8.150474 -3.6661506 0.04487723 0.31281313 1.3270555 0.6994331 1.8649759 -3.800721 -1.7690531 9.38332 7.4619193 -5.068964 1.1041243 6.0526757 -0.24360631 -2.7585123 -11.330426 -6.2161326 -1.9777424 6.333374 1.9267228 -7.036524 -4.549807 -0.49614736 6.75527 3.4776447 0.0039786547 -1.0873859 13.561014 -0.26593256 -2.3645692 -11.863479 4.6604524 -2.1973078 -0.3837385 8.467053	(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-benzoyloxylathyra-5,12-dien-3-ol-14-one is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.
24778763	6.7386985 11.360594 4.8655143 -11.850703 5.354809 -10.293108 -6.1847544 9.524973 -9.014547 8.637055 15.474765 -12.824757 5.3006196 0.33473665 -0.7741491 -9.286308 0.2721567 11.166506 -21.850218 0.9427433 -7.837389 -7.9823117 -0.43031037 -19.664705 -9.480097 12.55846 -0.2493582 20.311008 -11.364431 -13.796134 0.27594852 -10.15947 -4.3384414 10.106718 17.549047 12.127041 -6.342206 26.410534 -2.5523665 11.183144 -4.264062 -14.142169 -4.162575 -7.593691 -20.368881 3.1059947 0.2916838 3.866564 -2.0442693 7.3303604 16.522276 4.7285256 13.741594 7.7279015 11.165451 -14.604432 1.1388297 -2.52368 -2.4796884 -8.749508 -1.1724999 -19.24895 2.9246492 22.87527 8.444513 3.4877498 1.7573429 -4.3119955 11.183395 -7.3184586 0.8220997 -0.042183995 -11.517026 10.608377 -2.7884998 4.1766996 -8.950387 12.463419 5.1062007 6.1688504 -10.791616 -1.5613152 0.3224932 12.5936775 2.2179184 -0.53347 7.8004403 7.108663 23.704718 -11.738075 1.9005809 9.67454 14.143837 -3.7907684 -3.5216231 -0.15591815 7.8173704 -0.70912915 11.623569 11.655104 10.594437 7.9607897 -8.3124485 -1.6115677 -19.612823 7.7479405 2.8661895 -3.9745958 8.924515 19.607159 -11.371853 5.573025 -19.790407 -3.8681664 4.7284036 6.3974495 -6.48637 7.3593707 11.505872 15.708994 24.45057 3.3431664 -9.673963 0.22162358 9.852422 -36.611244 19.164139 25.338245 0.5975609 17.936426 20.804775 -13.577126 -9.553896 8.655132 15.27729 -2.501769 8.681952 4.9026575 26.669374 4.265677 -11.585401 2.5345135 0.45220545 8.236742 22.54348 -29.31589 -5.465603 22.467352 -18.047361 1.4214623 5.6417665 0.30860758 -19.225298 4.050139 -8.583609 8.316069 8.644606 21.18143 30.585392 -4.1227903 -20.371727 8.758473 -11.704808 -13.923629 16.612787 -1.0776256 10.268662 19.643574 -11.088485 14.64642 12.245294 19.48193 -1.1400574 4.370083 -4.152605 -1.1527176 29.8575 8.935912 -18.362576 -20.976738 2.47597 4.442533 -9.869869 -2.6206667 13.525673 8.016989 -6.854393 2.647697 7.723232 14.067224 6.8143578 27.406042 -2.3788917 -3.372361 0.43496954 2.1789026 4.916621 12.017712 7.343232 4.288999 -13.212853 -1.6452076 6.585749 5.584654 6.749975 -8.973554 1.571662 -1.3853433 3.7227824 3.6780825 -9.838833 -1.1771612 7.6309485 -16.493488 -1.1770594 -1.2294328 -7.982152 -1.9857924 20.264582 -5.645528 -6.7733054 13.363085 -11.453804 8.085045 -32.55546 2.0034297 -11.476794 -0.108570255 -8.299731 10.64504 6.387118 6.936822 -8.285327 -11.905816 5.086209 1.5670705 23.053682 -2.9252095 -11.548579 -2.553934 -2.124363 -2.3043613 6.6441274 -7.0115967 6.346858 5.6989665 1.9143863 -1.9864025 -5.4807777 15.927972 10.178311 1.636175 0.18011777 1.7391667 4.1172147 -4.8218026 12.433438 -13.491848 -11.945807 -9.0604515 6.8091 -10.791628 -2.3725433 -10.025095 14.817969 0.4168828 2.7736566 -10.136833 14.0961275 -6.978564 -9.98539 -4.7772 6.164775 3.6899896 5.076339 23.41142 -5.69329 -9.402613 13.204314 -8.068035 -7.0388756 -0.91465205 -8.883174 -2.3998137 15.803475 8.484592 5.6194134 -7.1904707 11.100554 9.219316 16.504845 6.303051 11.912165 -4.015768 10.937892 -11.945423 3.9733534 4.6186123 6.7158012 10.120062	1,2-di-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:2 in which the acyl group at both positions 1 and 2 is (9E)-hexadecenoyl respectively. It has a role as a mouse metabolite.
10125044	-0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103	Boron-11 is the stable isotope of boron with relative atomic mass 11.009306, 80.1 atom percent natural abundance and nuclear spin 3/2.
64737	6.0944834 6.467623 -2.5979955 -5.747897 -0.29271838 -0.6196736 -6.0097218 4.1631675 -4.649894 2.5060387 6.543039 -6.8907933 0.2925034 5.684181 -0.24182658 -2.4545863 6.6543493 0.8490613 -5.5561686 3.6824641 -3.3502944 -1.3182404 -4.310893 -4.787657 -1.0280225 1.20337 1.6129605 8.089863 -2.8671818 -5.7124586 2.2080767 0.5992839 0.6992812 6.01401 3.3100648 2.615015 1.8333267 4.011681 -1.1192092 1.3263308 -3.3274748 0.37877154 5.4915204 -3.0471103 -3.0254922 0.55001366 4.447763 -2.9860137 0.22254583 3.153286 4.593312 -0.15210076 0.4842986 2.3517814 -1.15895 -0.09668189 1.1578902 -1.9369079 -3.6782923 -0.70544934 1.9423189 -2.8688533 1.1182355 4.381832 -1.3275437 2.0621653 -1.3490924 2.064717 0.41547072 0.6173606 0.4030812 1.1626861 -3.8679137 -1.4496434 -0.68182933 -1.3567635 -1.4420276 5.509469 6.0909705 6.047072 -3.9853075 -3.1794086 0.022318296 6.7714887 1.0221273 -3.9825404 2.0384235 -1.7345939 9.835832 -4.7018566 -0.57441354 -0.01673095 -1.939112 2.9725177 -1.2223482 5.2848473 -1.336346 0.4922229 -2.1873677 2.8541887 -0.8025133 -5.8144097 -6.312231 -0.13863999 1.4177849 1.6048244 -1.4667804 -5.2368383 -1.0187529 5.5237083 -3.5644734 -0.2966236 -1.8921015 -0.5517508 5.656393 -5.042369 2.4528084 3.0969498 2.39045 6.049135 1.3206403 0.9603725 -3.3193479 -1.0191845 5.836763 -8.054791 7.709834 3.545318 1.727257 5.3580737 6.27144 0.94496334 -9.7128935 6.006381 6.578041 1.0153315 1.686607 0.8093455 5.7771072 6.50017 -1.4992169 -1.5129244 -0.6684037 2.9404418 6.1196246 -6.876204 -4.94541 7.796276 -5.1785984 2.016701 2.2054148 -0.8955635 -6.1418176 1.30309 -1.9867129 -2.0506167 3.0860624 3.4373071 3.4629736 -4.4951754 -5.203666 -1.6668828 -9.58872 -4.3162713 1.1775488 -4.721772 8.216525 6.5095596 -3.0082004 -1.4298519 -1.9631869 1.1594465 4.478968 -0.6949055 -0.2328755 -2.6095052 3.3000574 5.851062 -7.214031 -2.3175504 5.756328 1.2794553 -3.186348 2.398902 3.8897202 1.0480485 -2.3121457 2.2719588 -2.515021 3.463651 5.661279 1.9520413 0.6981013 -3.0786662 -4.232936 -1.4102564 -1.0685344 -0.81964076 1.502846 1.3098615 2.1366935 -5.1560836 0.78895354 3.1918707 0.4063243 1.5444392 1.7979307 -0.025008574 1.774983 5.559428 -0.3732214 2.4962456 1.3755538 0.80788004 3.5376124 0.64869255 -2.579848 -1.6561928 -0.8477419 -0.72349983 3.5962667 -3.0812728 -6.005377 -2.812993 -6.0693626 -0.6040319 1.7146417 -2.7393534 -1.8160671 -0.13694444 -0.6375478 2.8642077 -0.83492154 -2.3559341 -0.34488747 2.9251218 0.4793663 1.7453319 0.38988265 -1.2638335 1.0082592 -4.9881325 -4.14567 0.12199752 -2.6548684 -2.362901 3.8772104 1.3248262 -5.221657 2.78051 3.974799 4.810566 4.9759016 -0.555039 -2.6067615 1.2386178 4.1236 -3.7230034 -0.123298965 -6.5592117 -1.624764 -0.443779 -4.2921314 1.6803584 -3.5983212 -0.5157657 -0.9588721 -1.4697286 3.2618396 2.859355 -0.015137646 -1.5904009 0.7333012 4.378031 6.3729906 -5.3535357 -1.4502116 1.1448029 -1.2031341 -1.6001432 -7.637619 -4.661808 -3.7535725 2.5569994 3.2725198 -2.998191 0.9738046 -1.6328144 3.851211 0.35366926 2.695599 -0.15450776 7.678828 -2.917859 -0.4487837 -8.1097765 0.9532112 -0.030909367 -1.0868026 4.4004903	Bupivacaine hydrochloride (anhydrous) is a racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous), a dextrobupivacaine hydrochloride (anhydrous) and a bupivacaine(1+).
44176408	-1.2383549 9.910163 -8.182013 -7.114734 -1.4554262 -13.716381 -14.609961 9.400424 -0.16107784 3.943486 20.88132 -20.966755 -1.2548392 20.572933 9.4859295 -12.089355 12.749742 3.5391304 -27.593006 13.329961 -15.803165 -17.114872 -8.038759 -14.526537 -1.0617621 4.436519 -1.8064467 23.688736 -11.776354 -17.393852 -6.0480127 -11.880275 7.316401 20.76353 6.6579413 15.511366 -2.1270547 12.485745 -1.4562874 0.89493597 -7.553912 -4.7235417 10.734017 -11.777504 -7.688199 -2.6781247 17.52655 -14.425612 -3.2918081 7.030007 16.96528 -3.055593 18.552458 17.059778 -0.6896322 9.633563 -12.482796 -5.9756866 -10.839912 -6.834616 3.757253 -5.142173 -6.790082 9.755522 -6.571837 1.333494 6.427616 11.382124 -7.304301 9.945952 7.195801 -1.9318511 -6.585853 -6.80084 -3.8867831 -11.952885 -10.501418 19.895603 27.430489 26.183338 1.8744143 -10.95656 -3.6886966 12.884533 2.0136204 -4.2922225 -5.6299043 -0.2314386 29.171717 -10.308527 -3.0681908 -1.9340912 -3.887197 3.9175906 -3.846573 11.257936 7.252159 0.9266058 -11.773146 7.4562235 0.3827539 -14.184091 -19.346329 3.1909733 0.76519185 4.205075 -1.3626698 -12.186783 -0.28849941 14.401071 -16.158184 -0.8554649 -9.230591 -9.747079 11.958843 -1.357799 3.014166 -0.95152444 4.704587 25.362057 14.960001 -6.575074 -13.285962 -5.5536623 18.650925 -20.56673 26.408627 7.503884 0.32234782 14.292777 16.754137 -7.444905 -20.61161 10.478896 23.52588 10.217983 8.162098 -1.6646909 18.31777 21.066938 -10.532376 -1.2640187 -2.7120073 7.4498115 21.138262 -18.665663 -16.905266 15.814595 -11.888092 -3.8997607 13.859671 -13.169054 -24.087296 -1.1457905 -2.9111676 -3.6378887 14.546673 3.3133657 4.210117 -11.432341 -8.208656 4.6648602 -20.49326 -6.119308 10.301427 -13.942453 26.301079 12.468375 -16.675537 -5.227325 2.5651805 6.863051 15.156677 -3.1492476 2.006189 -6.3864837 12.981924 10.527533 -8.794213 0.23207904 9.7104225 8.33341 -16.15719 -9.825573 9.374006 0.6439485 -23.331623 18.612331 1.6704879 7.035776 22.367937 11.976366 3.232012 0.7567959 -11.79017 -9.072288 11.73114 -5.0745463 0.81375384 -2.8503687 0.86246353 -26.1398 11.055085 14.287479 -1.2060766 5.5611644 3.229888 -7.347795 12.538491 7.2871294 -9.981371 16.869781 7.705231 -0.89781266 15.3081875 -0.4585002 -6.967442 -1.8657445 -5.3076143 0.9897959 9.17875 -14.224726 -18.133562 -0.022476865 -17.512915 -8.022849 13.286415 -12.897735 6.69348 -5.6373215 8.809638 20.732851 7.000098 -10.423641 2.1671352 2.0760245 7.9282956 -0.997339 -4.2285604 -3.413808 0.1685874 -19.127771 -14.153058 3.4218469 -5.2938194 -6.280084 23.350449 4.2301197 -14.013942 -2.1663756 10.405711 17.526178 11.890638 -5.0725203 -12.893424 -4.878001 16.62493 -8.163993 4.7511764 -21.338306 4.0612245 -13.157865 -12.979231 4.9600897 -12.881249 -6.267721 2.269173 6.210631 10.547753 5.7997155 7.9316773 -10.371436 7.8402596 37.65067 23.93216 -9.339863 6.8991218 11.120901 -1.5295682 -12.594947 -29.25371 -12.690662 -13.370892 14.685446 19.61446 -7.705969 3.474591 2.7698903 18.146189 4.122798 18.707443 3.9507365 20.400364 -8.504494 8.533463 -16.024263 8.615547 6.3607516 9.697457 12.1915455	Alexa Fluor 610-X(2-) is a cationic fluorescent dye derived from a heteropentacyclic ring system. It has a role as a fluorochrome. It is an organic heteropentacyclic compound and an organosulfonate oxoanion.
91828297	9.375931 10.087342 5.5723085 -25.928534 7.884306 -15.846745 -8.819886 20.88651 -21.460539 11.613997 18.078327 -37.586365 2.0521991 -10.048433 -9.211934 -12.744758 -11.473991 19.594608 -30.46915 -3.602527 -23.42291 -14.373562 -2.1621985 -50.234516 -9.93425 35.59965 1.7384034 32.555542 -20.000156 -17.552015 5.9151773 -18.997469 -4.0568943 20.842028 24.515265 18.634733 -25.31985 51.619595 -12.682274 27.172842 -9.974847 -36.855755 -2.2001536 -6.116479 -34.654835 -3.5827289 -11.7245245 10.97272 -2.0338871 25.477295 24.65718 11.908208 19.71662 20.159407 18.39449 -26.98567 8.029321 -3.8308825 2.3576071 -10.24138 -8.958977 -41.215084 3.0953884 48.21775 26.29457 -1.4017321 -3.1777272 -3.0199466 10.480932 -11.14409 -3.7164726 -7.616085 -15.3698015 22.095972 -6.352015 0.2738641 -1.7859371 21.709175 3.5052972 4.954679 -27.515484 -7.1201053 2.1837566 25.763521 8.966081 -3.689131 15.577043 10.185159 46.140293 -21.311058 11.012509 25.369604 21.1761 -7.6536536 2.2808406 -0.92096055 1.4040645 -0.010246271 18.221754 29.702105 20.579704 18.98046 -19.370811 -3.1506262 -29.948914 20.863195 5.295268 7.414724 13.355932 37.04583 -17.026466 20.699854 -29.64028 -4.231773 8.609659 -6.2151194 -2.2983503 13.701157 24.509487 35.86993 42.73191 17.735222 -29.759403 -1.2745192 12.434803 -52.974102 25.416975 39.668983 4.1822762 18.877392 44.548126 -27.849722 -14.378628 14.846741 22.943335 -10.516879 20.559282 13.040942 47.822258 -8.3907175 -27.723513 4.6087856 2.6348655 19.193066 39.038185 -52.20449 -18.096449 38.10236 -26.290956 5.360675 9.83153 -0.39886415 -24.314459 9.903021 -19.395597 13.3594055 22.874277 36.889915 51.235798 0.6196039 -34.980118 8.4746 -21.680593 -29.941055 26.387535 5.9249206 20.073446 35.504387 -15.390551 27.413324 12.089336 33.195927 -8.148828 2.6033225 -10.731039 -5.7609434 47.335747 20.969025 -49.091213 -53.090954 6.0907993 6.5533204 -16.19999 5.707117 28.287405 16.075356 -6.321948 2.3309884 23.808195 37.29058 7.632299 46.451656 -14.020727 -3.7634335 -3.7516344 6.6559925 -0.86020386 26.71982 20.575607 5.553137 -25.5768 -2.0407372 13.932052 12.606215 8.65178 -33.34571 2.805801 2.0406299 -0.6441439 1.0492668 -13.878775 -6.22275 19.338367 -34.091755 -0.025759995 -4.0448117 -29.247093 -5.3969707 30.077635 -16.001247 -11.286653 16.666203 -18.558321 15.864672 -68.16538 6.287324 -19.135532 -0.39576364 -26.923325 31.686161 -1.084528 6.8949604 -22.588223 -15.038305 3.716483 -0.10337048 40.935616 2.6320877 -13.792851 6.474346 -5.655339 -14.286079 12.030818 -8.875793 13.222478 14.197643 9.55763 -11.558162 -15.233136 25.47388 21.133303 -4.0974927 -5.487421 12.998773 3.3081903 -9.171983 20.407724 -30.26685 -27.487705 -13.810492 3.8782532 -20.597832 -1.3521996 -14.475423 19.296665 0.74627733 1.2292886 -27.758602 29.046604 -11.860798 -21.021034 -17.332777 1.4559739 7.118482 4.7044806 37.45815 -14.295393 -17.914997 25.942144 -18.763927 -21.136915 -8.112882 -14.305137 -9.245233 33.61532 13.053089 3.7255585 -0.7651947 24.24074 20.96605 28.809498 8.747758 22.683346 -2.3721757 10.019186 -29.91511 21.639782 -4.324177 16.118427 21.535961	Methoxy mycolate is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a mycolate, a branched-chain fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate acid of a methoxy mycolic acid.
44140587	-1.6895766 7.3614564 -2.7282138 -9.208378 4.739968 -11.511402 -11.52117 10.921839 -11.027547 4.1845856 9.03188 -16.544355 3.1479864 13.514088 5.871271 -5.963337 4.0194354 6.4986243 -19.717766 3.0056458 -11.830298 -4.1386447 2.7399497 -21.863983 2.896018 4.348306 -3.8495388 17.507977 -7.6937532 -6.881776 -2.5948346 -2.081668 5.4069166 5.9523883 2.909171 10.1464615 -1.395213 11.723946 -0.9126437 2.4116366 -3.377543 -7.0078983 0.40126425 -11.9277315 -7.209833 -4.01262 13.168081 -4.8386927 0.062557116 9.233097 13.453129 2.8386722 9.11571 12.104735 -2.5646052 -6.839475 -5.894904 -12.848803 -7.2966423 -2.0030556 -6.005144 -5.9390073 -2.1550126 8.917182 4.984831 4.6857924 -3.8641198 -1.1486814 -2.197592 6.9392138 1.8516699 -1.725295 -4.35222 4.9107146 -3.8835158 -2.708849 -5.6326613 15.582168 15.908398 12.401001 -0.23294595 -6.401234 3.012723 2.8545487 -2.199722 -2.2822096 5.448133 -3.7004468 18.967855 -7.6763725 1.0901881 -5.606572 2.3263073 -4.1592455 3.439363 2.748899 -0.47234923 -0.6719063 -3.7699559 7.6421204 -0.6613821 -4.0389194 -12.53038 -4.3751154 0.59513557 7.2819176 3.286597 -4.610516 5.045248 7.4488697 -8.45 -1.871454 -12.268816 -5.9705987 11.891952 -8.291619 6.3205075 2.5439978 9.663499 16.998812 12.516849 1.4089103 -13.812111 -2.964341 16.220764 -18.543365 9.53053 14.561911 -0.59549224 6.9616647 17.490911 -5.080314 -15.909683 3.192875 16.763845 6.728943 -1.2470894 -6.2538805 10.866627 9.641525 -11.591093 0.11238933 -1.6156238 9.448378 20.463516 -17.782578 -6.1439524 7.731569 -18.278034 5.526351 17.70742 -10.83316 -27.620537 5.358908 -9.253704 1.1195776 9.347798 6.974998 6.37978 -11.756529 -5.5080166 1.060514 -8.729224 -9.980856 16.25056 -3.0213819 15.6464615 11.878978 -4.788763 0.30127257 1.845374 5.1496673 9.135037 -3.1357443 4.220213 -7.0923967 14.744614 -0.8958616 -16.957409 -6.1786413 14.841143 0.61574805 -10.445963 -5.6293697 11.827165 1.8713691 -13.636064 6.2723236 1.9585469 6.5869756 11.097292 4.967125 -4.6105886 -2.0193384 -12.678123 -3.5573697 4.0787764 2.5448802 1.9199252 -0.2768811 -0.48557827 -18.933445 5.9486513 3.5177093 2.1574678 -2.1689863 -1.5988836 -4.3629904 10.165636 2.977907 -9.631882 16.332504 7.9062304 -2.9518962 8.98916 1.1845765 -6.117554 4.765148 4.6455946 -8.256708 1.9383715 -12.888687 -13.796204 -0.56944156 -24.16228 2.7017174 9.186881 -9.146283 2.7442849 -4.57613 5.634302 16.186869 2.5784051 -7.7100773 -4.4043665 -1.1808248 4.603196 0.526426 2.7267625 0.95720685 0.41674596 -14.411105 -4.5829806 -0.3005582 1.3003027 -2.4902909 11.346947 -0.6863517 -9.249577 8.90772 6.4385214 8.542927 9.112071 -0.10795204 -5.6682796 -3.036434 11.600085 -14.502058 -2.3279955 -16.515738 0.006738007 -8.342196 -11.098046 3.4161053 -8.705715 0.85158277 -2.11726 -4.9025793 7.659149 7.1762013 2.100358 -7.1185474 3.6582966 19.517498 19.123354 0.100089304 3.0314298 6.687853 6.118607 -6.142037 -18.376587 -18.310133 -14.135319 9.085527 10.812458 -3.836709 10.184722 -4.1637006 14.378615 2.7407348 4.949628 6.345361 15.639456 -5.9678173 7.7921476 -10.1062975 8.766129 1.6811354 5.263083 11.779406	7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by nonyl and octyl groups, respectively. It derives from a hydride of a fluoranthene.
72715824	1.5976834 2.3227122 2.1271455 -5.5715675 0.5564791 -3.61641 -1.2394232 4.386378 -3.398324 2.8664072 3.0538495 -5.6399584 -0.27563775 -2.6469228 -1.940049 -3.9193578 -1.4215107 3.1841795 -5.3516746 -0.2220504 -4.698254 -3.279289 -1.3985525 -9.607023 -1.3755107 6.166886 1.0850829 5.5951385 -3.6687849 -4.1238112 -0.3529914 -4.507632 0.057317335 4.2210703 4.609637 3.5535016 -3.7455769 10.461298 -1.8097646 6.2768784 -2.6474462 -6.610751 0.47238204 -0.7167965 -6.8981867 0.7142427 -1.8606508 2.347677 -0.8869304 4.539048 4.8021035 2.2100534 4.3387733 4.334497 3.2671564 -4.635126 1.710099 -1.469 0.404897 -1.8976039 -1.2194452 -6.709727 0.4795309 7.289194 3.901701 -0.10350746 -0.38178384 -1.0488421 2.1875575 -2.145755 0.40353984 -0.6939457 -2.9889657 3.344252 -2.5529034 -0.76114434 -0.41164446 3.6166105 0.18696919 0.4199776 -4.451296 -3.0432777 -0.38595876 3.451813 1.7796359 0.19538012 1.7760514 3.3409724 6.7725544 -3.2563794 0.9795388 5.1605177 3.4441507 -0.6797082 -0.032450333 -0.98663634 1.0151662 -0.17195907 2.7541256 5.045564 3.8445446 2.9867074 -3.951521 -0.98895466 -6.6462536 3.552561 1.4293303 1.1728802 3.310664 5.7548127 -3.3845465 4.3327622 -5.2885256 -1.1346321 1.7203401 -1.2727174 0.11912206 1.7269084 3.4717176 6.916874 8.452395 2.3781922 -5.8788834 -0.6541372 1.5763025 -9.003496 4.51984 6.74917 0.84876925 3.4193466 7.626304 -5.4486246 -2.7984405 2.4267669 4.541941 -0.8733314 3.8306727 1.3884155 10.4856 -0.68273795 -5.1685414 1.3372427 0.71926105 4.3905716 7.9778047 -10.039487 -3.8947737 7.839542 -5.1127524 1.7315705 3.023712 -0.11056206 -4.7140884 1.2076389 -3.7909129 3.033839 5.2961354 6.9127483 10.060468 0.13131061 -7.8256035 1.6102843 -4.0219107 -5.5490966 5.0912995 -0.27424848 4.2673244 6.3973217 -3.3324735 5.5593634 2.7252753 5.1524267 -0.46378508 0.36588925 -1.5199085 -1.0127307 8.93484 3.8582087 -7.7889752 -9.293194 1.5913862 0.44320232 -3.6301363 1.3843873 4.490482 2.5637686 -1.4344016 1.0214375 3.3339472 6.414108 3.035945 9.103106 -2.4682474 0.60895956 -2.262835 1.8549367 0.7579825 5.1685452 3.4477468 0.44042522 -6.072192 -1.0228165 3.1641073 4.2699018 0.9734047 -6.0492587 0.82411647 0.71201783 0.24503937 1.0371407 -2.8441296 -0.55030704 2.968213 -6.67149 0.95644754 -1.9220836 -6.3450027 -1.5253487 5.9414663 -2.291084 -2.1056504 3.6075606 -4.079612 4.0161796 -12.363061 0.6173918 -2.4932299 0.8768423 -4.775945 4.446364 -0.7520383 1.1420076 -4.622982 -2.6250372 0.36289555 0.2723844 8.181717 0.21299009 -2.4146938 1.6754053 0.22885862 -2.7805412 1.2854831 -2.1275477 3.2325363 1.9195361 2.0549257 -0.9770247 -2.9439766 4.5193787 5.243353 -0.70153713 -1.2152079 1.8734844 0.9661304 -2.0880468 4.583142 -5.9479074 -4.9883885 -3.7900777 1.0429262 -4.9797096 0.38503972 -2.595585 3.4319417 0.18064114 0.852089 -4.7500634 5.5576067 -2.5565426 -4.5230517 -1.5286442 2.8974993 2.9663577 1.266514 7.6986227 -1.8380691 -3.5737348 3.282557 -3.2847178 -4.150926 -1.1195359 -2.2368805 -3.505705 6.4513383 1.45283 1.0982438 -0.23067684 4.748412 3.7969146 6.888341 1.9979107 4.025277 0.0816716 2.1079366 -5.623086 3.8196363 -0.35468304 4.7274323 4.1448236	14-hydroxymyristate is a omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 14-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a tetradecanoate. It is a conjugate base of a 14-hydroxymyristic acid.
11966147	8.328708 21.881763 3.7229013 -5.854577 4.6049156 -23.094965 -4.0742025 14.088978 5.550083 14.850087 16.33679 -14.46981 -1.9747779 11.281264 5.696026 -6.34865 11.799187 -1.1904334 -32.150898 15.345432 -19.2039 -17.409323 -22.632183 -13.0981455 -17.889803 7.08474 4.2194805 19.676863 -6.1683817 -14.207885 0.8561077 1.4034392 3.5864263 16.42463 21.425304 5.162379 4.0602603 18.108421 0.325252 2.133991 -15.331233 2.9346154 -0.52429885 -8.326735 -17.490187 0.8437148 7.9576054 -1.1888875 -4.9923 9.436738 20.463867 -2.3269231 9.862331 9.70594 17.352045 -0.1680126 2.056439 2.7752945 -9.306161 -12.623383 8.356257 -12.932177 9.683485 18.863852 -6.3262696 -1.687576 5.400016 3.8483098 5.463114 3.5677536 -0.48870355 7.743594 -20.24594 7.5767508 1.9128156 1.8360937 -15.92137 12.932211 6.2858253 8.154947 -9.537466 -10.853214 -1.6945812 11.551362 3.2265391 -5.0026937 12.271496 4.5338197 19.368404 -11.604205 -3.4459841 -3.4465377 4.761337 5.661678 -7.2902274 3.071224 12.223279 -3.4520931 3.0586352 2.7995281 9.986837 4.482306 -13.929309 -1.3339384 1.8750864 -2.189555 -0.7873557 -2.2772431 4.7305794 23.118011 -17.706722 -3.383319 -8.640293 -2.1540327 17.212202 -4.3572907 -2.442886 0.08834158 13.172894 14.7323885 14.345837 -0.067926794 -26.560753 -1.1073537 12.669418 -21.602133 29.58644 13.371474 -3.7960098 22.125582 10.984332 3.2239976 -21.883818 20.662016 29.63897 1.9337468 8.928782 0.8597609 27.75178 18.093513 -0.88509536 -5.926388 5.575355 17.763548 24.892004 -21.958618 -9.506483 27.525072 -22.100403 4.9813476 13.967087 1.3137625 -23.928507 4.406942 -7.072654 5.730421 20.618443 20.584074 23.710365 -13.133573 -13.518888 0.35581985 -24.978273 -10.20239 4.265573 -12.680746 33.176056 11.8668165 -15.530148 -4.3316703 4.481403 10.872362 13.340321 -7.718475 0.665329 -5.8180027 21.52001 10.144131 -2.7028162 -1.406189 0.47819477 -2.973791 -9.559507 -0.775383 16.995905 0.933743 -1.334054 -4.28556 0.896535 -2.602827 18.159042 12.134045 6.2532635 -6.8757157 -5.4638143 8.763917 4.8761334 -5.5036087 -2.7177598 -0.9456403 -5.5707464 -9.291489 12.960156 18.074078 4.7159967 5.4788504 4.074755 -3.4008377 11.324124 16.115936 6.1277356 3.23513 -1.7532561 2.978601 3.5968227 12.094563 -5.0382924 5.664838 11.779974 1.5099524 -0.7200614 -10.531162 -8.180994 6.142456 -14.062039 -13.013511 -7.006285 1.3731188 2.3552988 -1.0007715 -2.4847906 10.219809 -5.2217135 -4.444465 -0.695828 4.2270317 16.295074 -3.6851726 -3.8149 -8.523439 4.648293 -0.882262 -5.416513 -3.7305422 8.47561 -3.6843133 1.4508278 -7.132315 -4.8410883 -3.1948721 15.757223 8.810916 6.382381 1.6158218 -2.796761 10.761559 4.705672 -21.440996 -3.700543 -4.1539035 -7.064901 -7.9429007 -6.128615 -1.3741502 3.8337047 -5.7018905 8.941875 1.937422 10.405366 -5.767162 0.75915515 6.970941 11.382795 0.3693825 24.08334 3.61492 -5.593054 -13.54695 -3.4082499 -0.16278392 -0.87651974 -8.63304 -9.441208 0.91844815 10.976524 -13.49141 -3.0398178 -7.4039984 10.723681 -4.648445 14.14815 -5.7153482 16.665981 -4.1200213 0.9766119 -19.544401 -2.302283 7.1552196 6.827145 9.287375	(1-hydroxycyclohexyl)acetyl-CoA is a 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. It derives from a (1-hydroxycyclohexyl)acetic acid and a coenzyme A. It is a conjugate acid of a (1-hydroxycyclohexyl)acetyl-CoA(4-).
53297356	-1.4664986 6.8414607 2.4630976 -1.8764776 -2.438003 -15.322733 -3.1583147 -2.0555055 7.99829 5.454861 -0.1750511 -4.317854 -5.916677 8.143682 5.3571553 -2.099758 7.067214 -5.070506 -18.107763 9.588936 -4.11552 -12.610654 -8.5460205 -3.5061874 -7.616361 0.7961131 0.3794955 6.4684596 1.323624 -5.379895 1.1009623 -3.0909657 2.2036076 7.9422317 12.530076 0.3810289 -3.8538074 9.33625 1.2273618 0.07492543 -7.564074 3.7315125 2.2886944 -1.9469694 -0.30327025 -2.837295 -0.72691923 2.7371252 -1.3060148 14.536184 7.8881106 -4.632732 7.343356 0.83444613 9.232193 2.850257 -3.8553436 4.750613 -3.011743 -1.781063 3.5031462 -7.0720224 -2.297499 7.5501566 -3.5213637 -1.3649993 2.2973666 5.072951 -0.2585524 -4.2693753 -1.492425 5.411667 -7.2296877 2.8769047 1.4845827 -4.881211 -10.968882 11.488891 0.16443923 5.434304 -5.427563 -5.154921 -2.2395232 4.1700664 4.225966 -4.3511024 5.3370614 0.18990347 8.681275 -3.9489143 0.49352187 0.34634644 0.2517716 1.5880657 -1.2719109 -1.7203729 4.039852 2.8773377 -1.7594944 -3.671279 5.0759125 -3.26817 -10.935453 -1.4081259 9.1882 3.675207 0.96335083 -3.686583 -0.43007886 4.5436583 -4.8866963 3.2219594 1.9929233 -1.0769184 13.208094 -6.2627916 -1.6187773 2.3939319 7.467419 5.2441587 6.7354755 1.7405744 -9.87579 -2.6705186 6.3075104 -16.111797 12.573084 4.9773183 -8.33037 6.71565 2.026833 3.049244 -9.886498 11.127454 17.254871 6.0575423 3.8036113 -1.2084212 11.708466 11.573218 -6.4691963 -0.33372155 0.36447677 2.1806762 15.16687 -7.2506065 -7.2641153 9.7622175 -9.005504 2.1902137 6.39659 1.6170632 -9.696465 3.4814942 -1.2410374 5.1227846 12.728745 6.9105062 12.175517 -4.786675 -12.654061 0.91436946 -4.822369 -2.123214 3.7116728 -3.1007566 22.002607 6.133839 -11.539714 0.18015894 5.430401 8.759869 6.564237 -1.1664826 -0.7609933 -0.10009731 8.416025 8.7591095 -2.6116595 -0.18357383 -5.744513 1.4674602 -9.76879 -1.281869 3.0379026 -3.6540747 -3.9068153 -1.7205662 2.1703494 0.7497681 6.0435987 3.8857164 0.9597252 2.927296 0.08643702 3.401716 6.7767735 0.5258739 2.502106 2.6068568 0.2606352 -2.6106257 4.2852817 11.480014 4.1528463 -0.22408098 0.95998996 0.568628 2.3467488 8.534858 0.0937098 0.23457527 -5.0817556 -6.3438563 -1.235124 4.1685667 -3.679347 1.6762005 3.9819524 -4.1755724 0.20262434 -4.0538163 -0.4583096 6.551702 -5.0962977 -7.6753697 -4.6638713 2.1927722 4.1463737 1.5918736 3.475515 4.4343605 2.7529924 -0.6778137 -1.7614108 1.5016662 6.991753 0.4775069 -10.258373 -5.2685523 -2.667111 -2.3659837 -4.1531196 0.6883317 3.3733308 -1.8943392 0.05334837 -3.5683033 -4.259906 -3.8754873 3.2893307 2.221738 -4.3129916 2.7328632 5.715432 6.272881 1.0012946 -10.299172 -2.063838 2.1548643 -7.5424814 -4.4282327 0.12521031 0.13937719 -0.8792835 -4.4673676 3.9672081 1.5644534 5.251404 -1.4556309 1.1401463 -0.95529383 -0.5976058 4.766319 11.456498 6.482298 0.24393295 -1.9824384 3.0613675 2.0064666 -4.35209 -3.018414 -1.0383662 2.4140897 7.2968564 -6.8651524 -4.9116564 -2.1048114 8.8051815 2.6437783 2.7982543 -3.1489317 15.450575 -1.0287559 2.0833876 -11.980009 2.6020153 -4.3194222 5.408721 6.664691	Gardenoside is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.
124219	-0.21364732 2.8596034 -3.002946 -1.6963873 -1.8947245 -6.3622456 -5.5649405 1.3822181 -0.7180779 3.138262 6.474834 -5.6956725 -0.13773023 9.102504 5.83023 -2.5833652 7.5163126 0.35029125 -10.446028 2.7589698 -2.6268883 -6.395675 0.372335 -1.8204474 0.7020133 -1.6227152 -1.029053 8.370781 -0.842175 -4.745699 -0.5617895 -2.9489815 2.540667 4.0129876 1.8166708 3.3721776 0.5782019 3.299041 1.4956506 -1.5607384 -0.6275728 3.238234 2.4412673 -8.778669 0.7047465 -3.0264223 4.497498 -3.0038576 1.4272832 4.091928 5.5712233 -1.670278 5.0762897 4.8458996 -1.9404101 2.9969847 -4.4918165 -3.8930311 -3.7276082 -2.0324953 2.9151652 -2.1548178 -2.6264243 2.9106965 -1.8028452 -0.98155856 2.149998 3.3670917 -0.5876276 3.2543933 -1.517382 -0.26524842 -3.8891392 0.24761653 0.06049124 -3.5273821 -3.366306 7.38462 5.723217 7.832462 1.1249148 -4.0262203 -1.6545577 2.5066118 0.8002968 -2.900335 -0.76668465 -4.337141 6.796094 -1.0275308 0.2977546 -3.9568744 0.18211222 -0.038840607 2.3087611 3.7279508 0.31755194 2.1270225 -5.3835 -2.6871338 -1.9724509 -7.4037366 -5.339787 -2.444794 3.6334145 2.2542007 0.8875649 -6.792911 1.2840273 0.38750774 -3.5991666 -2.2743173 -4.3727913 -0.64621127 6.3423986 -2.1727629 2.653985 -0.99922043 2.0165014 5.7605305 2.9955454 -0.73791856 -3.429903 -0.5401519 8.39281 -7.696168 5.564307 2.9117355 -1.925965 4.1499534 4.0267467 0.96409494 -7.7008214 2.5589728 7.2821593 4.7188253 -2.681492 -2.171512 2.1569085 7.320252 -3.5512817 -1.7980678 -2.725602 3.5955558 7.231607 -5.78398 -2.7928553 0.07904002 -5.3100224 -0.21399142 4.9770136 -4.207522 -12.254111 3.2093494 -1.7324535 0.2635876 3.728839 1.1374153 2.0093868 -6.5580225 -2.6453562 0.5772932 -1.1495947 -4.2394633 4.3522296 -1.8671411 9.689875 5.8635383 -7.021851 -4.3948154 0.54474884 4.640852 4.279772 -0.059896566 1.5039202 -2.7263956 2.575245 1.561146 -4.1694765 0.24743803 5.2365346 -0.3938009 -6.386735 -2.915958 3.5052047 -1.4334437 -10.439098 5.1798205 -0.35413274 2.2167258 5.3176866 -0.74083596 -0.051900283 -2.1014576 -2.6831512 -2.680061 6.93549 -1.0531528 -0.6987259 -0.23956466 0.46193808 -6.342556 1.7847117 3.9851031 -1.0671844 1.3396227 2.8618584 -1.2955132 5.364633 2.431072 -3.1456604 6.2797446 -0.24957417 -2.713069 4.5754957 0.1365265 -2.7003171 2.7705452 0.1354259 -1.5122728 3.772632 -7.038549 -4.3299613 -2.0010426 -4.787019 -1.154461 5.715482 -0.86073846 3.209 -1.8190209 5.311904 8.476032 1.8466518 -2.9000704 -1.522663 0.7194261 -0.982735 -0.981516 -1.1109214 -5.2932835 0.0756313 -2.375618 -4.3897758 1.0042788 -2.2543364 -2.5579557 2.5885823 1.1157885 -4.6608844 -0.21640533 1.4307698 4.5456038 2.887393 -1.5691962 -2.035667 0.85899436 3.2410288 -3.2856128 2.1787124 -5.7707458 -1.742728 -3.3636863 -5.3530993 3.4999 -5.392125 -1.0084435 -1.5611484 0.47229955 1.6529577 2.4080398 4.3993826 -3.595598 0.7949792 9.558994 7.6505404 -3.541595 3.4350483 6.4727097 0.28772038 -2.2644007 -9.715262 -4.9492617 -5.2473016 6.8324637 4.2047234 -3.0120835 1.8934474 0.78387964 5.3105965 0.29695165 3.3545537 1.6945013 7.919117 -2.2006779 -0.06762409 -4.9362254 3.035518 -0.9683864 1.5207652 5.329396	Rubimaillin is a benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has a role as a plant metabolite, an acyl-CoA:cholesterol acyltransferase 2 inhibitor, a NF-kappaB inhibitor, an antineoplastic agent, an apoptosis inducer, a neuroprotective agent and an anti-inflammatory agent. It is a benzochromene, a methyl ester and a member of phenols.
5280700	3.2433748 10.618932 -5.554595 -20.820118 -8.839179 -9.488515 -6.5313306 13.936068 -7.759906 20.259945 18.01087 -13.19884 15.821805 9.1806135 9.35633 -17.671871 12.201833 3.0923796 -32.7202 -12.366458 -0.032906294 -14.555506 -12.988837 -22.944546 -12.15748 -2.0796256 6.684539 40.82075 -13.418374 -16.189957 -4.859221 0.48881397 7.3055263 6.2367673 25.825562 12.156149 0.028296754 14.032989 0.28202844 -1.0206941 12.327432 -7.587309 -1.7398596 -19.765509 -23.38473 9.505219 1.3461634 4.183474 -3.4795253 11.009341 20.296103 -9.600017 21.790722 22.965292 16.07515 -9.072 -8.601812 -7.4972415 -5.154103 -18.722404 13.195464 -17.06885 4.6626573 30.189154 -10.583195 9.940324 6.665214 -9.456237 22.328384 -0.06290068 12.655916 11.880672 -31.070148 7.817206 -7.113919 3.04384 -18.18765 8.011436 10.408048 -11.77239 -15.2210045 -0.32806286 -7.6003914 10.238268 3.0873256 0.30588585 6.418085 -5.2360587 18.656536 -7.2441454 -3.8562524 8.741617 25.007769 2.7868714 -1.9734577 -0.9734405 17.517828 -0.91243935 12.187232 -3.5811627 10.85168 0.75745344 -20.053688 -11.505823 -13.207433 10.661108 -1.4515257 -4.55117 16.304426 14.389257 -11.475729 5.716393 -27.923647 -3.7713358 -5.9167213 -9.879644 -12.22882 7.7024765 15.023802 29.873606 24.429518 4.5219803 16.175491 11.301162 4.933005 -39.19826 24.259184 24.467968 -4.8801184 24.100597 16.03063 -4.6318445 -24.624374 16.448387 26.075483 -6.7082024 1.0025305 8.889365 47.382275 23.618433 -17.204662 0.8791362 -3.9143949 18.772217 17.417633 -59.023228 -7.248398 12.418276 -37.174015 6.5074477 -11.214837 -0.6883523 -40.721046 16.189602 9.251034 -2.977872 17.803331 33.283855 42.173134 -16.748219 -36.63516 10.274777 -10.649014 -22.44254 8.268042 -3.7300513 7.5978775 25.357735 -19.232407 5.8573065 12.34751 27.385279 -1.552657 8.785858 -16.010256 -9.414917 32.86699 22.10532 -12.612651 -14.394363 -0.6562097 0.62050587 -19.481472 -2.4252536 23.61745 8.548175 -10.059805 0.39501846 1.1577426 4.9533434 2.3194382 34.469105 12.405042 -11.140006 2.5882256 6.1440864 19.214602 1.3604021 3.251066 11.330503 -5.765561 0.41147178 15.135632 14.5595665 -1.2830532 -5.3177805 6.164563 -9.299332 8.944842 4.45549 -15.291344 9.7838745 0.76098406 -23.271702 10.572591 -6.261917 6.560429 -1.1828476 24.351486 -5.128698 -3.1668983 22.757895 -18.098959 12.982233 -32.27426 13.489986 -11.023906 7.5783353 -1.628724 6.7698636 3.3937778 7.459096 -12.299353 -14.842968 7.4533734 3.0441551 12.240511 -15.535453 -12.433111 -21.304619 -3.885327 10.621937 0.8061554 -10.506625 -3.1169884 8.790644 -1.8827775 -1.4558369 -7.981614 21.496048 8.731812 -2.3397954 2.0089147 3.6503484 5.0173883 -6.6461334 13.186409 -18.184288 -8.931401 -6.4573374 -5.20543 -27.220829 -11.515025 -0.091241434 3.7156162 16.400755 11.799852 7.379471 11.473815 -8.3575535 -12.677138 -4.944124 12.827374 4.6032023 3.052146 21.450035 -3.110097 -1.4118369 10.994341 0.1943706 -24.073559 22.649105 -18.454084 -5.7019243 16.708939 -5.96525 -2.351292 -5.8175645 26.753033 18.595802 21.336044 6.80942 13.713741 5.8606596 -0.8133059 -15.467143 3.878962 13.074931 8.646013 7.0266137	Ditrans,polycis-undecaprenyl diphosphate is an undecaprenyl diphosphate in which the eight double bonds closest to the phosphate group have Z configuration, while the next two double bonds have E configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a ditrans,polycis-undecaprenyl diphosphate(3-).
44140562	-3.2908802 4.3766255 -5.261179 -2.0034876 2.0437617 -5.6002817 -6.0913906 3.2657793 -7.284955 6.008913 7.585678 -8.873476 1.2540152 8.47145 8.345005 -2.3435106 1.6513098 -0.7840131 -12.031744 4.4442496 -4.965512 -2.8081996 1.4859914 -5.658828 0.8445181 1.3860747 -2.9384613 5.0965476 1.1130732 -9.983151 1.975188 0.6725297 -0.90411675 7.1139045 3.5701694 3.3829596 -1.5127685 5.6066895 1.8964808 -1.9454331 -1.9668429 3.1435354 1.5051169 -5.607299 0.5163422 0.2709024 7.8877974 -6.297036 0.77326465 3.7612743 6.2439227 -4.0977945 5.397788 2.051482 -0.21914399 -0.14364098 -2.8487778 -4.3712683 -5.901421 -0.19412477 -3.8731322 1.2946721 0.14149414 4.2410903 -5.248243 0.9668211 -0.15992841 -1.4313682 -2.9344983 0.7213565 -0.32936376 -0.20407622 -3.106324 1.7168832 -2.962994 -0.095933795 -2.5768209 5.1178846 8.63597 5.791301 2.0861235 -2.1042295 0.100096434 -0.043690488 1.4441665 1.0753239 2.0529952 -0.02459088 4.516502 -2.1842408 -1.6771129 -5.445699 -2.911616 -0.98817635 1.9758725 1.8967738 -1.0876957 -0.70754594 -1.4217534 -0.41908303 -5.4416866 -7.639807 -2.2713542 0.4033662 1.9871271 2.207349 0.1328997 -5.515894 -0.008563509 0.9976304 -7.731699 -1.5760174 -6.662211 -5.551287 7.628753 -2.2072022 2.8993728 4.7220974 -1.5079851 6.6055617 4.725536 -2.0543077 -3.4582298 -0.44182143 8.399043 -7.849954 7.0254126 7.9702673 -0.44361538 2.1146228 6.519348 0.020304466 -11.001369 1.7006658 6.2959847 4.233352 -0.90660983 -6.176369 0.88739246 2.9540696 -4.9881063 -0.7478861 -1.4068669 1.8966014 6.710512 -2.495648 0.93511933 -0.24961607 -6.38868 1.358913 8.106737 -6.124941 -12.930774 3.4869952 -2.5110826 -4.3575263 1.5808338 -2.4914315 1.2145936 -8.604038 1.1657497 -1.6287854 -7.3278565 0.0659034 5.9288836 -3.590909 8.976441 7.307919 -1.0547415 0.14979629 1.7342027 -1.613316 6.385328 3.0074613 5.8551235 -4.51735 3.8853693 0.47649363 -7.2139387 1.9707974 6.566664 -0.60924625 -5.425516 -1.6191208 4.549534 -1.9396846 -8.270151 5.6915636 -4.143994 -0.76799417 9.172964 -2.6066852 -0.5692746 0.41885215 -2.2351213 -4.570614 2.338438 -1.5761642 -1.9690415 0.7774488 6.822534 -8.454357 0.9523693 -0.8676151 1.1137398 2.0771081 1.1885755 -1.677507 5.2458324 3.0021706 -2.7682545 9.773696 5.5768824 3.9457827 7.6708946 4.0853148 0.2236151 7.0718145 -2.9426792 -2.5976386 1.1330646 -11.942977 -7.3077936 -3.6028192 -5.1985497 0.12829293 6.8166413 -3.3490188 2.3156226 -3.9355679 3.229209 9.850183 0.64052 -3.0863054 -1.9344021 3.133412 -4.8128147 -0.2583412 2.8584073 -1.6248657 0.5541278 -4.4606767 -2.4407465 0.26511908 -5.072719 -0.54257214 4.003542 1.5185262 -5.4997907 2.8368547 3.2841697 3.1572788 6.3314857 2.7242937 -3.348977 0.50916106 3.2631974 -3.10052 1.2299283 -7.543133 0.5579162 -0.5933701 -5.431444 5.5344324 -6.7308846 3.0903392 -1.4798571 0.4599603 1.8216039 8.958359 0.4121239 -2.3138509 1.4775382 8.441961 11.030079 -7.129118 2.7485983 6.161684 2.9526253 -4.011209 -7.7539845 -7.016519 -1.4130571 9.064173 0.9745979 -1.5443542 7.2844477 -3.3806562 3.3653338 0.1196969 0.24974005 0.24104536 5.5625043 -3.2308645 1.108643 -6.189684 1.9468917 3.760252 2.7535646 0.89415455	Acridine orange cation is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
138388112	-1.9620624 10.217705 -11.355174 -4.4987364 3.6472564 -20.251083 -15.275351 10.261937 -8.148686 12.594203 17.563269 -16.70472 -0.019006938 14.834545 15.32663 -10.777582 0.8355495 0.14666772 -22.967276 7.572611 -17.100243 -7.5556073 -0.61073554 -9.300789 4.837581 -2.0565894 -2.3914213 13.8844795 -9.405652 -12.806886 -6.9461865 -4.0267596 4.21533 11.999328 -2.3965821 11.258065 0.5623839 8.086731 1.1480602 -3.7654731 -4.2940326 3.9578662 8.674205 -7.9506273 -6.422403 -3.1127741 21.451466 -11.8136425 -10.603988 11.90453 15.445165 2.3251429 13.886516 10.396131 -3.9287925 2.7271955 -11.878555 -9.751837 -12.259878 -3.4604568 9.774074 0.73417014 -3.0675108 -5.7003574 -9.262935 6.535169 3.5963793 5.2126465 -1.9592476 4.407154 5.632066 -0.5539363 -4.4334517 0.65279305 -6.9780335 -6.4125385 -11.72659 12.555036 19.700115 18.436443 8.359544 -11.6225395 -1.4413594 2.7159014 -3.422122 -4.316306 -3.026326 0.20951594 14.34892 -2.3994968 -0.6588292 -12.147635 -6.835468 2.0593016 2.7331762 6.0115395 11.754905 -6.5481987 -16.493347 3.5985756 -14.279749 -6.7891145 -14.7942095 0.18977326 9.25196 -1.5163528 -1.795611 -14.591578 5.9133286 5.2593827 -21.28674 -3.6946537 -4.411793 -6.7906194 13.131598 0.33401418 12.738052 1.7662144 -2.8378456 19.198603 8.906492 -7.3900647 -12.35144 -10.685652 16.983221 -9.040294 12.527777 7.1111965 1.3462198 7.6975265 13.708094 -0.63514197 -11.26105 3.4606524 7.367919 4.752935 2.7636988 -13.037224 1.4419146 10.9154005 -7.155494 -3.1902761 1.294736 3.742812 23.300236 -6.068448 -8.055488 6.7607646 -9.521698 -0.60267204 21.58379 -18.062384 -15.790242 -2.2686296 -5.999211 -1.612728 7.9196153 -1.8597349 -1.6534657 -8.62585 3.0841734 -2.9786482 -12.910247 0.6682195 15.300411 -10.252115 16.482746 6.3472185 -13.225444 -7.7174907 5.201992 -1.2765707 14.135188 -2.0640101 8.626703 -4.609133 13.393369 3.9615684 -8.231426 0.34096795 14.81634 10.186264 -10.175041 -6.608161 5.9465265 5.4929833 -15.930262 10.453657 -0.0023249742 1.8445003 17.863174 1.3696011 1.8289151 1.3769033 -14.000958 -9.568166 11.083297 2.0543246 -2.5143704 -4.3957515 -3.5130067 -31.181173 7.70076 9.986892 3.402218 8.538483 1.2822447 -4.571177 15.71068 12.199067 -11.815449 20.87083 2.6854112 5.838799 12.197796 1.0957701 -3.2889338 6.1590896 -4.781621 -7.8670807 3.3565648 -20.919584 -18.670742 -4.4899063 -10.267136 -3.5060487 16.516504 -4.8303323 9.948316 -5.021547 5.458807 28.627268 3.748562 -5.072838 -4.7522707 1.8300116 -1.62709 0.8201599 2.6767335 -6.0553017 2.6934435 -12.185212 -8.350266 3.137685 -10.830214 -4.278656 16.236752 -2.0465689 -10.944173 3.7778528 1.061056 15.9086895 13.742683 1.4638124 -13.384611 0.66160595 6.122164 -4.110818 2.9548848 -15.824382 0.879759 -6.543732 -6.2961664 11.611512 -14.238861 -5.257242 -4.821497 4.3978353 -0.48472247 14.061258 4.576838 -2.7127678 1.6759359 19.863783 23.699568 -13.527571 10.408532 11.475469 8.082082 -2.8310077 -16.03872 -17.107714 -8.933243 20.009346 17.377642 -12.000404 11.534615 -1.13933 13.186032 -0.2901991 9.194937 -0.56750685 15.682464 -6.347061 2.5620537 -7.2162375 3.8568225 4.6143384 4.958375 9.504478	NSC 56820(2-) is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.
7250	0.7259572 2.6059246 -2.5161824 -1.7928051 0.4128731 -1.7165576 -3.5367093 2.0685656 -0.53050286 1.4180696 2.8314257 -4.5657735 1.2267568 5.117623 1.701698 -1.1913195 2.0325806 -0.9847715 -5.3914533 1.3567406 -1.0080198 -1.8770303 0.19115943 -1.7946923 0.8362647 0.23930885 -0.66567254 3.4158196 -1.4267625 -3.2906854 0.48728922 0.1972155 1.6584914 3.0375175 0.079479255 3.0183454 0.033589266 1.4652793 0.08552365 -0.3970662 -0.5533714 1.8784969 1.6244707 -3.2723668 -1.0439396 -0.42682368 3.6072218 -1.7855264 1.0251266 2.275345 1.9539454 -1.3524228 1.0313464 1.4222096 -1.0129075 -0.54397213 -1.0757666 -3.1785855 -1.817791 -0.5778637 -0.25138512 -0.27060312 -0.13836853 -0.23275197 -1.9047217 0.23535532 -0.42260855 2.3014345 -1.4803408 1.3136585 1.3959615 0.57588327 -1.3798763 -1.3471196 -0.8272579 -0.37513235 -2.077114 2.0901115 4.560724 3.6929178 1.5897096 -1.2890645 0.9179429 0.596796 -0.9406112 -0.17054293 0.48946926 -0.7357698 2.7163987 -2.102173 -2.0328615 -1.7068264 -0.0477567 0.20776549 0.64949524 1.476418 1.1332904 0.8794417 -2.64891 0.30425817 -1.6412786 -3.81883 -2.325889 0.46740332 1.6966628 0.11132678 0.8361289 -3.0480638 1.646717 -0.096603535 -1.9729632 -0.4572657 -1.5023565 -1.9108453 3.4385347 -1.2561595 2.95208 0.33862534 -0.09473628 2.5581424 0.9247707 -0.5376955 -1.9981575 -1.2770946 2.5413506 -2.9006445 2.8593783 1.0526744 -0.11223072 1.3254429 2.6351438 1.0246124 -3.275572 0.3948123 2.4732516 1.1523526 -0.36868083 -0.26194856 1.7375164 3.7455382 -0.7525367 -1.0981244 -1.9709015 0.48511115 4.4887085 -3.2355032 -1.0125268 1.6654358 -3.3755329 0.56216323 3.1492772 -1.9273838 -6.1033034 0.48330694 -1.0701265 -0.10383952 1.628467 1.0512619 -0.08501465 -3.720065 -0.07755089 -1.0376602 -2.5511644 -1.3061311 2.9834437 -1.3091632 3.426227 3.1040483 -0.73675483 -1.0908837 -0.15724379 -0.47177604 3.1506352 -0.17634857 1.1413071 -1.4254332 2.3007042 1.426718 -0.5631168 0.33730698 3.0155013 0.1256467 -1.5842032 -1.8134954 1.5896866 0.3061878 -3.2387004 1.1682749 -0.18798141 0.84026134 3.0777328 -0.4267816 -0.96124804 -0.8027375 -2.5348625 -1.3546232 -1.0365641 -1.5215905 -0.21448371 -0.9570811 0.11711492 -3.6299458 0.28258723 0.68271494 -0.3799225 0.957126 0.29000214 -2.163913 3.5496368 1.6808307 -1.0813966 4.205675 0.60401076 2.203443 1.0078012 0.6836828 -0.22688252 3.3078117 -0.2728541 -2.3287888 0.6637996 -4.6686573 -4.0012417 -0.49139735 -3.4120972 -0.5471138 3.475635 -2.167308 0.7651986 -2.690616 2.2562306 6.1751 0.30770096 -1.9731847 -1.1539288 0.50433123 -0.5298287 0.29150337 1.6643386 -0.45139763 0.60439134 -2.0375192 -1.2954313 0.96189934 -1.3944598 -2.013372 2.044795 0.30737674 -1.507792 1.113357 -0.34091133 2.8510146 1.9313239 -0.5045302 -1.3240083 0.7446192 0.9488301 -1.3326243 0.3065592 -3.7685952 0.25327635 -0.64945215 -2.3857112 2.4629052 -2.920101 0.34814388 -0.44349852 0.35743898 -1.2302645 2.785404 0.75347733 -0.09700429 0.573007 2.2369387 3.2860222 -3.671692 2.5935144 2.7657297 0.83388567 -0.10384333 -2.6504319 -3.1987543 -1.3148867 3.3271928 1.3540002 -2.2851748 1.7127113 0.57015514 1.7179255 -0.74164724 0.6419511 0.29197598 2.693332 -2.104555 -0.18427733 -3.21703 0.5520708 1.4118576 -1.4866433 1.2066859	2,4-dimethylaniline is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.
44629506	0.8118192 2.2713194 -1.0904398 -0.30246302 -2.937988 -2.3261845 -0.16951822 0.3674254 0.8080534 1.1929587 -0.058943942 -0.9399072 -0.17341709 1.1042895 -0.48758838 -0.5222216 0.9328793 -0.089416385 -2.8823812 2.2809498 -2.7177038 -2.6894946 -1.7773763 -2.3338745 -2.4928598 1.34992 0.2704196 1.8419892 -0.10636565 -1.3077784 -0.8530791 -0.4221334 1.8122451 3.7592149 3.6912327 1.3205407 -0.507583 0.23790887 0.44572163 0.83307165 -1.4680238 0.9940881 0.47325656 -0.426007 -0.67228484 0.25805134 1.3573638 0.3413941 -0.52116597 1.8228934 2.2849166 -1.9644712 1.7465429 2.1239629 2.0580971 0.7636137 0.6758463 -0.0067685694 -1.717252 0.30603588 0.887586 -0.50387144 -0.13006556 1.8996457 -2.1681132 -0.38679674 0.80528927 2.559754 -0.34086776 -1.8137954 0.64039135 3.00437 -3.2980206 -3.2245612 -0.084347904 -2.2803748 -3.4738827 2.2664618 2.3749442 1.8512895 -0.7178903 -3.207788 0.48719406 2.270482 0.9209832 -0.9442116 0.8690063 0.5629435 1.8820578 -1.4283358 -1.1798282 -0.7913199 -0.384951 1.0415777 -1.8675283 2.2506862 1.151151 -0.42412233 -0.7295984 -1.4346135 1.5609225 -3.6209567 -2.8745105 -1.2140932 3.0850334 -0.18322062 -0.9120869 -1.1705904 -0.65053844 2.366062 -1.195073 -0.40969607 -0.6433763 -1.1296369 3.8451557 -2.527828 0.8102453 0.25870275 2.3313725 1.9919513 1.6551977 -0.96048135 -3.0286992 -2.039059 2.374443 -3.9351068 4.9489636 1.3640546 -1.0404396 2.6166396 1.4242706 -0.24302033 -4.6290646 1.9122765 5.442064 1.4824758 2.5821671 -0.30013976 4.432753 3.7647989 -0.6367948 -1.2102345 -0.6203056 2.879905 3.6707096 -2.0640182 -1.9748064 3.7649012 -1.7337031 0.9835374 0.45916182 0.81685764 -4.6655188 -0.84199256 0.58100647 -0.9825093 4.995378 1.2739836 1.7586833 -3.3914647 -3.6689131 0.73568153 -3.22213 -0.13799638 -0.30689356 -3.1787665 5.4291553 2.7029073 -2.4046237 -0.20808518 -0.55299604 0.6538897 2.2700002 -0.27999067 0.5673412 -0.9937047 1.3662708 3.7472641 0.97026205 1.2075468 0.6851989 0.14610657 -2.8245654 -0.52328074 1.0298102 -2.2301874 -1.1608642 0.611101 1.0477844 0.16351154 3.965441 2.9772365 0.8823675 -0.46411347 -1.6697468 0.8616527 1.7319198 -0.31713328 0.08260441 -0.16705614 0.4666944 -1.3018496 2.2530088 3.9156535 -0.351173 1.2918717 1.1097431 -0.7186304 0.79592735 2.529195 1.1490518 1.9743582 0.6421139 0.35588264 3.4875143 1.2585909 -0.40011162 -0.99190676 -0.6186498 0.4383686 1.9406366 -3.837063 -1.6199108 0.9849113 -3.433705 -2.6841204 0.76156235 -1.1135559 -0.08379156 -1.3565623 0.065815315 2.3735464 0.8214452 -0.4843712 0.9560312 0.3226175 1.7849301 0.20974681 0.58151835 -0.75908583 1.0029849 -2.26736 -2.761599 0.9562095 0.043917403 -2.114487 1.5571184 1.3396289 -1.2432421 -1.0871105 3.1583278 1.1249764 -0.85135674 1.3812456 0.28409803 2.0156093 2.360948 -3.640807 0.0745731 -1.3597137 -1.765022 -1.1721731 -2.0614326 0.838506 -2.9646895 -0.17094122 0.49247 0.03441094 2.6389859 0.84212196 -0.5779478 1.4804428 1.519314 2.2258084 2.9275215 -1.4145876 1.6154943 -0.6526622 -1.202858 -0.97392863 -1.8055731 -1.6020353 -0.6742898 0.5357944 1.9477854 -3.605647 -1.7370694 0.1017451 2.4836395 -0.11139921 2.4149687 -2.1829855 4.209417 -1.2516267 -0.1331902 -4.2903852 0.61905766 -0.67899525 1.6653905 0.9692644	5-hydroxyectoinate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is a conjugate base of a 5-hydroxyectoine.
70678898	14.324092 27.184872 -11.341761 -25.96213 0.918862 -38.625042 -26.921747 11.792804 -21.759182 19.293049 18.845482 -34.281456 -1.1925687 -7.0873127 -6.7354374 -11.477133 14.515071 0.5593877 -28.325287 21.05277 -22.045383 -6.0122595 -23.234386 -27.293337 -11.909463 8.71066 10.900512 28.116993 -17.5327 -22.565388 2.1148164 -0.56656456 1.5307279 23.890965 17.225344 0.6375802 -5.7338033 12.152538 2.3008754 20.407055 -20.585142 -0.11147388 5.2647176 7.536309 -29.01072 -5.814301 2.7311342 -4.777335 -13.352614 13.403908 16.901066 3.264758 3.0630476 5.9912534 10.36453 0.33047235 3.5920274 0.92585456 -13.820186 -9.376453 6.8297524 -14.467047 14.6588 19.832111 -16.288177 13.096861 7.645811 13.3466015 -3.9881341 6.248583 5.6908946 21.892023 -28.244476 0.37850797 -9.464928 -10.088469 -18.49229 8.372091 13.455803 32.135242 -28.271135 -21.679665 -18.079777 33.571304 13.448656 -21.329819 7.971909 6.874219 36.535667 -8.816957 -1.2254174 -0.6696851 -14.762376 19.173758 -11.451056 6.69969 -7.2914333 -12.686562 -13.283829 7.3258862 10.602655 -3.5170255 -27.16038 -10.912057 14.571094 -6.615625 -8.856311 -9.861041 -9.824689 28.096674 -19.331524 -5.3628573 -11.134903 10.0047 25.93646 -24.143822 9.777038 14.922514 13.589809 24.677124 8.661787 -4.053892 -17.647364 1.3084724 17.967484 -30.12598 40.386375 33.884 3.507998 15.152007 34.55219 3.7805367 -26.321442 31.058966 25.975817 -10.517371 -0.20876054 1.1249032 31.992302 8.517009 -5.6041436 -11.227068 16.74711 19.865982 31.341536 -25.848665 -16.102907 33.725704 -29.254812 5.2983065 15.125047 -0.7062085 -7.757292 0.44873235 -4.532305 -2.3472223 24.593569 16.309826 24.909557 -14.257775 -36.7234 -5.58021 -24.936064 -20.069307 1.0849102 -28.094093 49.736713 16.662817 -15.241458 -8.029431 -19.814812 7.242199 16.24798 3.4638138 2.7136543 -13.555841 25.149652 32.905464 -37.00794 -31.506845 22.528763 -1.1395731 -20.091932 3.072081 22.907349 7.172901 -6.9556227 -4.3179417 9.439705 21.600044 41.222347 18.75785 9.862577 -14.001692 -25.266853 9.659945 12.307234 6.854134 9.821924 0.5804353 -2.7418618 -25.223822 8.392242 17.765703 6.514477 -1.6461443 16.805622 14.492946 13.875397 24.614046 6.469155 5.653154 2.7986546 -4.5380955 13.189265 16.736141 -16.234306 -10.479134 3.6552014 -0.58060265 14.171353 -9.131927 -13.922912 -0.9053763 -31.387075 0.434098 -10.96161 -8.693596 -26.124807 17.085928 -4.839336 0.4937168 -19.732561 -3.1851816 8.536528 21.664688 14.076087 2.3691251 1.5797777 -2.3686857 10.270768 -12.289482 -13.651846 1.2361113 -6.8159046 -14.495082 5.9359922 1.8034881 -12.601931 12.776981 31.409954 12.795768 1.9262239 13.039388 -7.3307076 17.045752 23.381222 -26.322264 4.7584434 -10.789488 -2.1010518 -17.685331 -10.600193 -2.6601863 -0.9012058 -5.119043 2.2336912 17.629969 24.644943 0.19967847 -17.47322 0.67299 10.24269 18.083258 26.203245 -11.380542 -5.02507 -3.4119592 -16.261744 -7.450647 -22.214134 -14.922604 -7.304951 -0.89433885 17.643978 -14.771292 2.95951 -4.2711644 10.992391 -9.446788 25.138432 -10.549763 24.786469 -6.119633 -2.7510812 -31.769444 8.815 -0.011824638 15.09037 17.973131	Icatibant is a ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a peptidomimetic, a beta-adrenergic antagonist and a bradykinin receptor antagonist.
4035503	0.06423327 1.1508595 -0.7017258 -0.023695692 -1.1986984 -0.294021 0.3346123 0.12174657 -0.62951684 1.3246094 1.3683894 -1.5216445 0.5873449 -0.015476763 0.7464342 -1.0519836 -0.45780972 -0.5938944 -2.1914499 1.3319044 -0.80961233 -0.09112029 -1.3592789 -0.40608385 -1.4440379 0.8259316 -0.80688256 0.39747873 -0.23122011 -1.5437901 -0.87041867 0.29102027 0.8373679 1.3518746 1.3226036 -0.46834385 -0.8098122 0.4031176 1.7257621 0.39443594 -1.0540383 -0.13931099 -0.4306866 0.45538548 -0.95272756 0.46260732 0.701041 -0.9123168 -1.6829146 -0.3107466 0.9832388 -0.5915384 0.30209827 0.5769657 1.2944552 0.9038543 -0.4595103 -0.16542651 -0.41309646 -0.32594758 0.17194922 -1.0028263 0.49132913 0.9835569 -0.8510739 0.69633853 0.49299243 0.46718425 -0.7251562 -0.17737654 0.1122583 0.97154486 -1.5034618 -0.28965294 -0.6999219 -0.21630791 -0.83936614 0.033434838 -0.3005817 0.88335013 -0.74783415 -0.6887356 -0.7691876 1.218522 -0.16113926 -0.5958769 0.5762534 0.19415194 1.1118014 -0.1645174 -0.2874263 -0.6712788 -0.25708407 -0.25775215 -0.23896813 -0.26105177 1.1001269 -1.0382391 -0.27151603 0.22959784 1.2486314 -0.027103074 -0.73803306 -0.27910396 0.6234698 -0.27971172 0.6270217 0.569707 -0.17945993 0.9593079 -0.56436235 0.7891868 0.05348613 -0.16697519 0.4440046 0.33195084 0.06329771 -0.55463636 0.656535 0.6967442 0.017983109 -0.6004486 -1.2267305 0.22677371 -0.6259615 -0.22988358 0.8452429 1.0901957 0.020115696 0.45710453 0.61629844 -0.5973183 -0.4273886 0.019820353 0.8975603 -0.32160577 0.7099803 -0.5777681 1.271658 -0.28554696 -0.008251272 1.325531 1.1136458 0.7478108 1.6446373 -0.94252706 -1.0984026 1.5032508 -0.39157623 0.2888401 0.59109783 -0.04591485 -0.5357557 0.12272133 -0.5684693 0.74762064 1.1150028 0.830214 0.17991692 -0.36434075 -0.19209528 0.4487945 -0.18249881 0.8459984 0.6919651 -1.8635714 2.5110278 0.9592253 -0.23907852 0.21602747 -0.51262814 -0.009157255 0.4959747 0.1363185 0.39320517 -0.3541623 1.0185776 0.22168374 0.29945448 -0.6719857 -0.3323819 -0.31022042 -0.9529081 -1.1301293 0.34806162 0.42031103 -1.0430582 0.037004262 0.78578955 0.20735122 1.902299 1.8139434 0.11540255 -0.31225148 -0.4770262 0.5380086 0.8185889 -0.34394738 0.89078 -0.5533742 -0.073788956 -0.4653075 1.1297438 1.0422428 0.3669449 -0.5917934 0.10283117 0.09201731 0.9161767 0.8103474 -0.14164457 1.5298744 0.8913798 0.11024089 1.5613203 0.5316683 -0.6166002 1.5629349 0.88466686 0.9421799 0.7924409 -1.5429313 0.3641113 0.41405386 -1.7412179 -0.32178855 -0.08395858 -1.1447835 -0.2012627 0.22508354 0.27433023 1.2725469 -0.32530284 -0.009748235 0.4004565 0.43450817 -0.4365502 0.3535363 0.3445053 -0.438469 0.44158947 -1.3761145 -0.68405753 0.6012091 -0.6798303 -0.4705124 0.39415175 -0.21497665 -0.51723665 0.0027716905 0.4674167 -0.11231085 0.8342152 2.011497 0.4369935 0.9555514 0.38319802 -1.4895389 0.048480928 -0.31091514 -0.48685035 -0.40321994 -1.0579108 0.085357636 0.38269848 -0.5544861 0.8283691 0.22259259 1.3538009 0.0062362924 -0.9924836 0.92371285 0.777597 0.63442385 1.156735 -0.3514265 1.0085013 0.5374842 0.01799851 -0.58955634 0.5712576 -1.1182451 -0.7205972 0.46974868 1.4823368 -0.9332523 -0.32731318 0.47938555 -0.21175092 0.605263 1.4072481 -0.71492815 0.33110222 -0.42260873 0.7216204 -0.5871493 0.11335427 0.73964584 1.3918177 -0.27195394	Dihydrogenborate is a borate ion. It is a conjugate base of a boric acid. It is a conjugate acid of a hydrogenborate.
129011048	-4.0614266 5.757326 0.6883873 -2.671349 0.6780556 -15.794996 1.0009332 0.8177613 4.948942 5.4548626 4.600937 -3.9964957 -6.818646 6.663253 4.5399213 -2.705415 7.1766305 -6.166908 -23.354471 9.282433 -7.461495 -15.042892 -7.7082214 -5.605429 -9.2576275 2.525508 2.0184193 8.506148 0.00042819232 -7.8662252 2.2957335 -3.431231 0.7495288 10.313274 18.125927 5.203853 -4.4140134 12.835169 0.41539714 3.1954868 -8.301825 -0.045207396 -1.4836993 -0.9282782 -5.2407837 -2.352286 0.13601153 3.1933372 -0.10683714 19.105604 9.181471 -1.9683554 11.272893 0.54669833 14.080309 1.1132642 -4.4944963 7.2636623 -4.5178523 -0.68480784 2.5483878 -6.439933 1.6052829 8.649096 -5.445658 2.3259523 4.6893525 5.2764354 3.5276139 -8.646556 0.8191445 4.39013 -12.942028 5.617417 -2.4908087 -4.7206125 -17.116993 10.790067 0.9845091 7.111043 -14.648159 -6.818029 -3.0903149 5.378064 5.9754004 -3.9155731 3.2714798 -0.25338513 9.72878 -4.21372 -3.532764 3.6283927 2.2419944 4.5705175 -3.5703952 -3.4432125 6.3162203 0.40858674 3.9355736 -1.6151417 10.144369 -2.2717023 -10.900756 -1.7165201 5.08856 4.958964 -1.5441924 -3.8027139 1.823627 6.6712365 -10.836198 4.4782524 -2.8078308 -1.6784294 10.291421 -7.2128186 -1.9362992 6.792402 8.609527 7.394004 11.0405855 3.7523127 -8.1977005 -4.7386613 7.848609 -22.55023 18.920017 6.632016 -11.483118 7.4778547 4.168186 0.2385195 -13.248226 17.177208 16.700457 2.4683695 3.936662 -3.9613676 16.236364 13.399577 -5.711099 -0.9641706 0.13659078 5.51601 18.579695 -9.3074 -7.710251 17.351767 -13.777114 0.31888214 7.97607 3.520121 -9.06544 5.386375 -1.7265297 3.950133 15.455129 8.076477 19.664015 -6.9789343 -19.352215 3.4981568 -7.991259 -0.88223416 8.639559 -1.5143409 21.749542 12.639026 -12.372078 -0.3622306 8.82255 13.713852 3.8513718 -0.077332474 -2.7229602 -2.1785495 13.549854 10.762031 -6.4609275 -7.626351 -6.7792134 0.6266871 -9.168863 0.6785132 1.7764516 -3.5326807 -2.3191898 -5.0787716 4.1126595 1.1755942 6.776158 7.9542212 3.7014472 4.5365777 0.7760571 4.0197787 3.5199008 1.8815628 4.488127 2.8332782 -3.5756078 -1.9679166 7.0604367 14.037611 3.756982 -1.3040855 -1.5378624 3.0107396 0.6494067 5.3295503 -1.0680267 -3.211449 -2.875783 -7.804353 -3.7850866 5.352979 -0.80153805 -0.31757286 4.5726433 -4.9543967 -2.4562147 3.4523067 -3.4775548 8.397361 -7.887327 -5.1518755 -9.032253 2.9486527 -0.14632569 5.312992 -1.100343 2.476554 -1.098853 -1.018277 -2.0492163 1.1309631 9.730781 -2.8613381 -13.044481 -4.841465 -3.0733032 -0.54462665 0.66606045 -4.696485 7.299107 3.4004288 2.144589 -5.8710904 -3.7499154 -0.30414507 5.114436 2.1170967 -2.9293156 6.3591156 5.0783076 4.077862 4.2344155 -13.39041 -4.4825463 3.517161 -5.7994237 -4.9538846 -1.1876359 -5.334845 2.8383682 -2.6409745 6.7354817 3.575592 11.419802 -1.0243175 -1.4410183 -3.4356947 3.5394292 1.1757209 9.280349 11.209047 -1.2955469 -4.389767 9.141879 4.691548 -6.5446095 -2.2377965 0.07633847 2.9214814 9.752086 -5.1471386 -3.4025638 -4.294059 11.637737 4.828108 6.0223317 -5.3263154 14.135598 -2.7631342 2.4058473 -12.169889 -1.8831234 -2.8560946 6.1479454 4.434484	Alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside that consists of two N-formyl-alpha-D-perosamine residues linked (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a disaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.
8378	0.15085894 13.523271 -0.060304493 3.8373973 4.301376 -27.27015 -2.788072 -0.27690077 13.470841 6.6007867 -3.0698636 -9.091165 -15.633734 9.389186 3.5570962 -1.5643358 6.9178953 -10.517943 -36.648636 17.163963 -8.491978 -20.112696 -16.463316 -6.0245943 -13.565681 8.141898 -1.0951513 8.395292 1.8681599 -6.7003493 3.7819278 -0.6982944 5.8402476 15.518732 26.607162 -4.9754825 -12.18665 14.413704 0.35846856 -0.9720732 -17.287785 5.084892 -1.638746 3.8294494 -6.7822204 -1.0974602 -4.2696266 9.24651 -2.9632142 28.258337 6.763449 -6.3957624 12.243482 0.7367571 18.464254 1.5227649 -5.580102 11.598099 -7.8294635 -6.588014 3.1773293 -8.919144 3.3147347 11.864168 -9.624284 -1.4367052 5.174962 9.677218 -3.9447358 -7.9703226 1.3579206 9.856468 -15.923261 4.258541 1.2369403 -9.505553 -21.351166 18.340374 1.2379563 7.224224 -15.128024 -10.092357 -6.8431516 8.006794 7.1373606 -5.191364 11.651398 2.8569143 13.796989 -6.9132566 -1.8544126 -1.0959634 -4.9112315 4.2838674 -6.0916667 -7.5952644 9.07794 0.5845862 1.3650471 -3.5604656 16.749659 -0.37877902 -17.774618 1.68198 16.719797 4.571428 2.4441295 0.41209137 0.97619355 6.8722982 -9.902345 8.502243 5.414245 -1.4255588 25.004925 -15.419086 -2.5864944 6.199547 15.297218 12.007338 11.829719 3.2283473 -21.967583 -3.0715578 7.198496 -27.035099 25.660706 9.43706 -18.726301 9.520161 4.305805 2.532746 -14.069448 23.75677 32.174618 4.4866176 8.321577 -3.5748334 16.468199 17.321 -8.09872 -1.1635126 5.78517 5.259027 29.308962 -5.1633515 -13.837674 27.754118 -19.793587 4.701962 15.116234 7.9260435 -7.237881 3.1178277 -3.7225983 11.747191 29.467316 13.792502 23.140425 -6.3872547 -23.295181 -1.4282024 -13.365312 0.61547774 6.9867935 -5.385941 40.157417 10.430523 -11.975423 -3.2785072 9.371889 12.799198 11.822057 -6.2857985 -1.7714459 1.2813222 15.199201 14.10909 -4.3443713 -4.4683557 -16.485952 3.8947523 -12.660457 -5.408457 6.0795674 -3.2955713 7.955594 -17.021912 8.9936695 -2.09306 9.05079 6.921452 2.3148746 8.852513 -2.368927 12.749909 -0.49916315 1.6736887 3.5027096 2.4680092 0.23439325 -5.668366 9.40375 15.819196 11.31849 -1.1026626 -4.974628 1.7393162 -1.5780625 10.950152 2.0417414 -1.9352598 -11.170576 -5.4511585 -6.8967595 13.80096 0.09517778 -0.47363725 3.5736933 -9.020659 -3.2399094 -6.9557853 1.9504066 14.386681 -8.225721 -17.174978 -18.859419 -2.9802613 5.8285623 8.041436 -0.646755 4.6942644 4.479448 5.254367 -3.1933944 6.364171 18.896093 -0.5210744 -15.037233 -7.5085793 -5.6726575 -4.3775663 -0.5175558 1.2764783 9.025172 0.96672547 1.2578439 -10.440211 -1.399304 -3.7796512 4.248951 2.9812639 -9.798302 11.398638 10.135198 14.669272 -0.5641096 -26.478575 -5.4035735 5.849005 -10.32927 -6.465665 2.4581106 -3.6909885 6.913507 -8.51598 12.77948 9.387945 13.25241 0.18592471 -1.0990044 2.7489648 1.403126 -3.2547452 21.306602 16.684273 -0.42847002 -11.810248 8.622896 9.2677965 4.8938417 -11.55731 4.480861 -0.29320392 11.852467 -16.10328 -8.50232 -3.7015178 13.412121 2.1482747 5.75445 -12.471218 23.999521 -1.0607173 6.2563324 -21.258173 -0.72974396 -4.9195485 6.565476 4.6784396	Framycetin is a tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B. It has a role as an antibacterial drug, an allergen and an Escherichia coli metabolite. It is a conjugate base of a framycetin(6+).
5362417	6.577377 7.784316 -1.594464 -6.9201293 -4.2048 -4.9998775 -6.54693 1.4814909 -3.2798939 4.9630017 9.025083 -6.822255 0.15378441 7.112049 0.012354173 0.23337142 8.687692 0.012367412 -8.042624 9.000707 -9.557442 -4.612834 -8.750743 -7.739913 -6.9007792 1.9927876 0.94935083 17.469461 -3.2161605 -5.2781677 2.7604885 0.6302667 0.5269447 9.048204 9.39594 1.008686 -0.3826119 9.004585 -0.6927103 1.4729081 -9.234127 3.0656981 8.90358 -3.8544612 -1.9194611 -4.337334 5.653719 -4.25727 -5.4407487 6.4410834 9.721142 -1.3276795 2.1610436 1.4654137 2.6122265 5.180378 0.00042576063 4.2284584 -3.4429488 -2.1552362 2.496051 -6.410509 -1.4956731 10.366404 -1.5500202 3.3457155 2.1209524 -1.2296516 5.204505 1.275786 -1.4392114 5.905692 -4.078039 -1.0906514 -0.3821798 -4.7752004 -5.988915 13.936251 6.856309 9.387444 -8.4301605 -6.1465125 -1.9380136 7.5032377 6.385747 -9.758375 1.210547 -2.2547793 21.920427 -5.6626735 0.58167976 -3.94283 -5.067326 5.8075414 -3.232332 5.9439645 -1.2384156 -4.0067105 -4.945798 1.2470262 4.287596 -9.372124 -10.214142 -3.6367805 3.1787283 2.349207 -7.358017 -10.337564 -5.6503634 12.36828 -6.4490194 -1.3286585 -1.0153229 2.830269 8.739997 -6.1122704 1.1285557 2.391817 5.208559 9.293051 2.4307086 2.4027967 -7.2900333 -2.9985657 10.801695 -15.236149 15.875878 8.140956 -2.1534674 8.878755 9.20756 1.9327986 -17.002062 10.104902 13.303193 4.536347 2.6881917 1.9802938 12.400393 6.808386 -6.107891 0.05966638 0.025970042 7.2953796 6.152428 -11.686648 -7.1462803 11.299161 -5.3453946 4.3635263 -0.3451574 -0.37459016 -7.3802915 3.3583045 0.993162 -0.53064024 9.281838 5.6393857 9.458667 -6.545568 -11.509472 -1.7907859 -11.019029 -6.3005967 -3.2038448 -8.923559 14.599338 7.437909 -6.2651124 -0.5595253 -1.3929095 2.77827 4.8311095 -0.8199014 -2.7249572 -4.057175 3.8179917 7.770557 -8.455918 -2.4629967 3.8548217 2.8483546 -8.855006 2.398373 6.9880795 1.2168343 -2.6591828 2.2725537 -0.9905414 4.455833 10.295787 6.6210527 6.9936304 -5.6279273 -3.667854 -0.89139277 6.9672623 1.0148331 1.6925534 3.0381641 0.33492994 -2.3449192 5.9993987 9.402899 4.0912175 3.355529 1.9678693 1.9780095 0.32137132 9.7154 -1.5416915 -1.8927671 -0.8274832 -3.3052542 7.135097 3.8696196 -4.427081 -4.4730997 1.7692759 3.7029881 8.29551 -3.2037692 -8.957594 -1.261965 -7.9192586 -4.880605 -0.16915911 0.27104783 -2.8346217 4.4516764 -1.2178991 2.7341015 2.2962847 -4.5003076 1.2272601 6.584928 2.8917391 2.1224687 -2.705992 -4.6984286 -1.9985938 -5.546909 -5.2417393 -0.49505836 -5.4031105 -3.5717227 4.408143 3.162365 -6.7679644 -1.5585136 4.15381 4.612384 7.561446 1.5584443 -4.538574 4.805718 6.794864 -9.376958 1.9849821 -4.8527646 -6.1705456 -1.0828578 -4.4567494 -0.48453766 -6.3171473 -5.064651 -1.4495122 -1.5131853 7.645202 1.010111 -1.7374804 -1.7029741 0.77524346 8.756483 13.979915 -4.2325974 -4.434602 -5.5742803 -3.6577842 -5.8154025 -12.733344 -9.118681 -6.393907 2.4680889 5.217624 -8.738743 -3.2034082 -3.4641783 8.51351 2.5544267 5.5932374 -2.0151439 12.486937 -2.2078142 1.781963 -14.009591 0.30670995 -2.7204945 1.6114296 10.725503	Candoxatril is the 2,3-dihydro-1H-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a monocarboxylic acid, a dicarboxylic acid monoester and a monocarboxylic acid amide. It derives from an indan-5-ol and a candoxatrilat.
67539	-1.5580113 1.3021324 -1.4128349 -0.36953667 1.5251536 -5.0106673 -3.8898585 1.6807857 -1.672417 2.5684762 4.7467866 -4.100452 0.30817446 3.3518128 3.003783 -3.1825395 -0.62083906 0.21704847 -6.4719453 2.216967 -3.4978402 -0.09221399 -0.038023185 -2.7794185 0.69655323 -1.5506124 -1.1118854 2.739419 -3.708298 -2.0874557 -1.8734401 -1.1352932 0.80669594 2.7868514 -0.62269855 1.8526965 -0.17577295 2.483193 0.76186556 -0.9118468 -0.8289137 0.15390243 0.92072356 0.08546754 -2.2485254 -1.0344814 5.8920665 -3.6028032 -3.393884 1.4064668 4.4156957 1.1597447 3.2478104 3.030745 -1.6805512 1.2136334 -3.755162 -1.5989544 -3.4243634 -1.4394417 1.2519691 0.20737472 -1.1908004 -0.98145103 -2.120312 1.9489369 0.491892 0.73986673 -0.7088781 2.1932297 1.5118353 -0.9437862 -0.55171597 0.45651624 -2.6911032 -1.9123603 -3.303162 2.6449738 5.5287514 5.10869 2.5277348 -2.5625606 -1.3980408 1.1951892 -1.9975863 -1.4367082 -1.3463758 0.92174214 3.5270257 0.8679272 -0.41949785 -4.00758 -2.657065 0.83125645 -0.018442158 0.91101766 4.4754148 -2.2188346 -3.6506681 2.0497057 -2.4895625 -0.17880823 -3.8037708 0.95945483 1.3617715 0.49911126 0.033051945 -2.9345813 2.2245164 1.4246594 -5.718608 -0.18314208 -0.13325436 -2.936019 3.403552 0.8238858 2.4262505 -0.0939633 -0.8188496 4.6839447 2.6145012 -2.034235 -3.0197723 -3.3609111 4.077149 -1.8644717 3.379764 0.8949638 1.2347416 1.9773436 1.8493073 -1.3302875 -1.5484022 0.6806613 1.144797 0.70258904 1.6514809 -4.3706346 0.034896065 1.9285511 -2.3411565 0.13924636 1.7626444 0.34528837 6.880161 -0.8739211 -2.374378 2.4327264 -2.3186255 -0.6517393 4.9329233 -4.730602 -2.546136 -1.080898 -0.4287997 0.6819732 0.7267026 -0.83800614 -0.7526895 -0.35923892 1.1807992 -0.085354514 -2.6058197 1.6604728 3.834276 -2.3731468 4.711718 1.5984703 -2.4892795 -2.7155435 1.8777205 0.16060928 3.8763206 -1.5871661 2.079561 -0.66069555 4.6062517 0.6575007 -2.5925899 -0.8637304 2.7926085 3.0698404 -1.9983822 -2.1578686 1.2495527 1.6663363 -4.280886 1.8487496 0.90661615 -0.26968712 5.471535 1.1119008 0.43245864 0.49326813 -3.7031765 -2.7110133 3.0532448 0.07874465 -0.16151312 -1.2509365 -0.55199975 -7.833905 3.1123219 3.1640463 1.7123331 1.274913 -0.009610087 -0.38946116 5.048677 3.721881 -3.8659253 4.821611 0.02818872 1.8086874 3.1835554 1.0223997 -0.9457532 1.9178543 -1.0082954 -1.7579316 0.25507677 -5.38802 -3.992464 -1.4126799 -2.0972717 -1.5025536 4.337887 -1.2848854 3.0940135 -0.3570642 1.1918892 7.707769 0.57295316 0.2558033 -1.0515565 0.36980283 -1.6342608 0.2903239 -0.6877165 -0.86207783 1.6613452 -4.092046 -1.5671425 0.20281959 -2.1068573 -0.82981676 4.6554255 -1.210378 -3.179902 1.5190923 -1.1404033 4.3712697 4.3949413 0.47722012 -3.9348667 -0.02640815 1.2554284 -2.821558 1.2670926 -3.4923918 0.46291533 -2.126683 -0.96512765 1.5614839 -2.5949147 -2.376109 -0.8492786 2.9760969 0.4371669 3.4661582 2.2580583 -1.5491525 0.95035946 7.9324813 6.954212 -3.0721645 3.3799217 3.851949 1.857934 -1.1652863 -5.0770864 -5.3546333 -5.0702267 4.6762257 4.952695 -3.0289047 3.875462 -0.7587622 3.4240685 0.7628244 4.924389 0.059898935 4.4115477 -1.6623653 1.1872871 -1.877619 -0.71715933 2.0652153 4.0863037 1.9401821	4-diazoniobenzenesulfonate is the aromatic diazonium ion that is diazotised 4-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
6438142	1.8007958 5.675686 -4.465601 -2.0615764 -5.1723194 -4.9080772 -7.133546 0.45257777 5.280447 4.6548643 5.059748 -5.1182156 -4.7079353 13.383005 1.01481 -1.2395866 11.389964 0.42101672 -10.053811 4.5191064 -2.3290286 -9.999851 -10.873357 1.4964136 -5.3841267 -1.7965742 -0.87103385 10.81952 -0.14378214 -5.802084 3.7356503 -2.9775753 0.43460292 5.926865 8.974485 -0.2755003 0.90466607 3.9488032 -5.857624 -2.9999 -4.8019032 5.515612 9.216787 -3.1800692 -1.1536881 -5.4146414 2.5867312 -3.5236504 -0.8370001 2.6211288 7.050908 -4.5977697 5.4897404 -0.171422 -0.61902875 6.746996 -4.5907006 2.6516669 -3.438486 -0.47267085 6.8637547 -4.461924 -4.834538 10.974814 -3.1997328 -1.8333656 4.7550464 6.348047 0.6840546 1.2506368 -4.263019 -1.9498574 -4.35931 -0.21208835 4.302857 -3.7415473 -2.650733 11.775103 6.434766 7.352879 -3.4849973 -2.1875377 2.6059291 7.7018604 1.187519 -6.0147605 4.982708 -5.49145 12.8830385 -7.3916564 -0.5930464 -0.7746722 -2.9433413 -0.6817348 -7.093078 5.745209 0.51194584 3.3500118 -2.5675008 -1.3999057 1.7276032 -10.01401 -9.531935 0.1556517 8.185463 5.3202925 -1.4724472 -5.8162065 -4.674562 5.0327697 -4.884762 2.2598615 1.8233526 -2.9781713 11.479972 -4.935609 -1.4567076 -1.3055398 7.0568476 7.0158463 1.0476758 1.0922844 -4.1741085 1.0714312 7.310834 -11.245239 10.345549 4.491914 -2.8059344 8.340098 2.4507244 2.588819 -10.966721 5.5294776 15.373524 3.5426073 5.952916 2.9248383 6.118201 9.7426605 -1.2168968 -1.6847581 -0.9018556 3.3453827 3.221918 -3.7191408 -6.3427267 6.481691 -7.2713976 -3.4183114 0.3923946 -1.547128 -10.603125 3.167017 0.69260013 -3.228887 6.522996 3.419886 3.7125452 -5.5526733 -5.0550065 1.8836926 -6.735811 -3.2607937 -2.7407272 -3.4011507 14.334427 4.206487 -8.688483 -6.646281 1.0575943 4.91413 5.360434 -0.5786047 -5.0185566 -2.4443173 0.33200693 6.129969 -1.3884373 5.154445 -3.3497891 2.1608255 -9.531042 -2.982962 2.5305085 -2.069528 -4.4659753 5.740561 2.1368783 0.39193308 6.403553 2.0772552 2.6749864 -0.58549345 2.2241914 -0.54202664 6.136967 -2.2896423 1.2678874 4.9392953 3.135215 -3.185469 0.6535139 9.408734 4.023241 5.0177236 4.5276637 -3.4942737 4.033642 5.1472764 3.516857 -0.8245014 -1.2911557 -4.565549 1.4743544 2.6493979 2.5943058 -1.2060634 -4.8271704 1.1922748 4.273679 -9.086163 -2.80709 -1.4992063 -2.5316744 -6.7148314 -0.29306376 -2.4196665 1.4942282 0.6453418 0.9929373 0.33883512 6.912941 -1.6837444 1.2736778 1.6168066 -0.23505846 0.8527979 -2.7626073 -7.6483607 -4.2842436 -6.3976765 -10.283749 2.11698 -1.7860594 -4.2979717 2.5578036 3.7963023 -4.983394 -8.089943 6.7411976 4.063403 -0.009093225 3.5512538 -1.746865 4.916845 5.12382 -3.4764323 0.8937315 -1.9548932 -6.2305465 -2.3561676 -5.3920827 1.002659 -5.49778 -3.3183498 -0.1742051 0.15004313 3.3975563 1.2949486 3.3628669 -4.531087 -2.0705981 7.732401 8.112734 -2.3804142 -0.7675631 3.2566662 -5.280966 -2.927761 -13.985954 -2.101932 -3.5497487 7.361858 2.4126472 -6.638376 -9.122536 -0.28162003 7.984284 3.2580833 1.7967262 -2.7338638 14.535713 0.105488256 -1.5033946 -13.197195 3.3082926 -3.1031864 -0.63479203 7.9181466	Otosenine is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.
9543081	0.15260902 2.5214505 -0.34756094 -1.6375936 -2.8891168 -5.9498773 -2.3305616 1.8566089 2.683989 3.3816 -0.33650178 -1.2580146 -0.9054688 2.8507328 1.75626 -1.9441853 1.1826384 -1.5674963 -4.7454176 4.2641716 -4.255795 -7.1057324 -3.4260669 -3.6749544 -0.941746 0.79206795 1.3279359 2.1310656 -0.37415484 -4.02008 -1.4208319 -3.9268427 0.79214156 2.8658657 3.5307617 2.5369875 0.34775096 3.2697458 0.12877776 4.927168 -3.9317102 1.8467045 3.463494 -0.025416449 0.77812815 0.0086217 1.6558105 -1.8964746 -3.2984133 3.1671114 6.9775777 -1.181376 4.5034003 2.7006552 3.949767 0.75090647 -1.3841777 -0.7747112 -1.7831904 0.9060536 2.363772 -2.8708556 -2.598226 1.09669 -2.3965018 1.4802427 1.4567702 3.3204153 -1.5329676 -0.85797143 2.4598255 2.184236 -3.436163 -2.255568 -2.7791922 -3.5090997 -3.8952377 1.2436895 2.168295 3.6175003 -1.6025503 -3.805307 -0.085134774 0.73891103 1.6290917 -2.0180268 0.31446838 1.7398213 2.4629722 -0.010598734 -1.0342163 0.8083421 -0.9487347 2.3528137 -1.5669886 0.54322684 2.3275745 0.45637897 -4.059772 -1.7908676 2.0181987 -3.4688373 -5.0075436 -0.66376317 1.8967981 -1.3704041 -0.7124078 -2.5032446 -0.946478 -0.33990714 -1.5041391 0.26122203 -0.70058024 -0.53705585 4.681957 -2.0225255 2.2538943 0.18486209 3.67776 2.6484146 4.496864 -3.11971 -3.4883816 -3.072603 2.6724885 -3.9952984 5.725595 3.4723363 -1.907557 1.1130273 4.1378407 3.2689083 -5.2434926 2.5769398 6.6579204 3.2981625 1.9133176 -1.4259453 5.7796445 4.146283 -1.3515364 -0.87136686 -1.089721 1.637549 5.993266 -3.2858574 -1.0639046 2.2875578 -1.454683 0.7750361 2.4327612 -1.3912505 -5.0148935 -0.5673321 1.2407069 -0.1340749 5.897204 -0.033911392 1.9971412 -0.8850113 -5.0764737 1.3783307 -1.4822783 -0.30216515 1.6210002 -4.835777 6.0198455 0.9430977 -5.6915574 -0.13317963 1.5260696 1.1133225 3.888844 1.2135438 1.0313582 -0.42537442 2.189532 4.5850782 1.250042 -0.12806314 2.7832696 1.0689481 -4.28039 -0.74713916 -0.11250454 -4.1313024 -4.4136596 1.1088341 0.41960055 2.1178987 4.896946 2.0483236 0.35289755 2.0344198 -2.6914797 0.52434415 2.4527512 0.09189248 0.118081555 -0.56770104 -2.1960466 -3.829873 1.2788951 4.880167 -0.44583103 0.2402304 3.2511373 -0.91003597 3.547502 4.169285 -0.26213244 1.4485534 -0.6316509 0.17733029 1.459967 0.60135025 -4.269148 -1.6214023 1.4252857 -2.9300034 0.14338431 -1.5430493 -3.1881368 3.000785 -3.6656635 -3.820216 -0.16832002 0.5821142 -1.0267223 -1.642499 1.2003663 3.797994 0.8024953 -1.3281449 0.6074109 -0.068104416 2.5374887 -1.592103 -0.92725974 -1.3862722 -1.2540902 -2.1333842 -2.7172847 0.5738238 1.9000057 -2.168018 2.0501008 2.2962132 -2.1502113 -2.6170273 3.1836298 2.7494519 -1.8031386 1.8247854 0.40664214 0.9465202 3.0072002 -4.1036186 1.4975661 -0.27151665 -1.7015605 -1.3007782 -1.460716 -0.9959434 -3.7765453 -1.1273351 0.41105723 1.2560503 2.038892 0.46328855 1.2733363 1.5654044 2.0223057 5.851597 3.1797757 -0.46020466 3.1467865 0.72409314 0.008083671 0.112018794 -2.71735 -1.0870996 0.31035632 0.2686433 3.4453404 -3.9379969 -0.3955878 -0.42733485 1.254254 1.3330812 3.463726 -0.69223315 5.1907816 -0.6066327 -0.45304722 -5.421284 1.5923264 -1.9454968 2.5530243 3.4512124	Cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylate(2-) is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid.
70788979	-13.847572 37.43384 17.177607 -8.231502 -5.573471 -92.44923 9.728452 -1.2766867 50.70939 20.75315 4.374354 -22.951872 -40.39766 21.613533 20.200108 -9.364668 25.663633 -38.77111 -108.73268 54.829178 -28.546284 -78.45949 -54.741444 -26.345802 -38.26359 12.5945425 19.232058 33.003323 6.137348 -34.104725 13.822145 -17.809214 10.52195 44.170406 74.711426 6.5944986 -24.215683 50.885242 7.813268 2.9642968 -50.75685 25.75581 -1.4397342 1.8732107 -18.397638 -0.5872879 -4.8462744 34.87983 -14.005609 94.49689 40.205048 -13.346976 46.522728 14.811632 68.55967 3.9294324 -12.397936 53.377495 -16.776443 -12.713063 27.871765 -36.85928 9.909441 35.590294 -33.350216 -0.7333087 29.779602 16.501242 -0.25901553 -32.257877 4.372348 22.550049 -56.046856 16.908913 -1.2517301 -26.566605 -78.01856 50.618202 1.2120044 15.851315 -50.67257 -37.448074 -24.50297 17.204685 30.528202 -19.226955 40.256325 15.377769 44.134537 -11.962369 -5.7202725 -1.9909359 -1.0736709 24.055943 -10.52558 -9.54863 42.16493 9.237047 -6.5719385 -19.147993 48.800003 -6.0703073 -66.4876 -9.884204 38.36257 13.485136 -14.586233 6.646774 6.2739153 31.16837 -35.14596 22.292551 9.960709 -6.7345934 69.69081 -43.438538 -21.681309 29.084991 48.82847 38.164204 37.654213 17.288746 -53.79434 -17.835447 37.198265 -87.05206 75.52187 46.732124 -55.375652 40.031883 1.6813295 27.35529 -69.57665 78.433174 101.22448 14.363136 18.200417 -14.462696 86.01938 62.469486 -34.80141 -4.3759995 13.027935 26.339659 101.58716 -49.482754 -34.567234 77.5321 -53.745663 8.130372 31.129929 23.768328 -51.777554 20.879282 8.564245 25.625727 87.41714 51.173702 92.82564 -22.120842 -87.95861 -1.2962066 -45.253323 -4.2773848 23.814217 -14.929382 127.88387 35.209076 -56.519753 2.727935 35.7733 51.365993 43.282307 -12.183597 -17.743355 3.1596506 75.81841 69.70288 -19.274815 -13.771673 -46.278366 5.526633 -50.39833 9.7479925 9.424413 -10.007189 8.139536 -31.463518 21.287592 -1.0069232 36.939976 27.834389 16.295773 24.303 7.6283875 34.608635 17.619106 7.3537436 13.202864 9.1451435 -1.1011024 -3.8486724 27.037407 61.882473 25.978539 -6.2072835 -3.141792 -1.1761677 0.2640446 35.73491 16.47807 -12.639584 -32.604244 -14.791154 -17.273684 39.90689 -16.273735 -4.272516 28.418423 -22.28036 -6.36023 3.8311703 -9.798962 48.75993 -29.83648 -39.80792 -44.681267 24.35996 12.139945 30.65393 1.0197424 13.892191 7.8746786 1.7604396 -3.1915288 4.2754498 46.229294 -1.3352512 -68.89764 -36.48967 -8.4123745 -2.2012796 -2.4873796 -14.236787 40.5443 5.555631 3.9028554 -31.230371 -17.261065 -6.9108396 22.905884 17.127764 -26.748585 29.131521 24.71932 35.17844 4.7551303 -64.26037 -26.74603 16.429646 -29.792355 -33.08446 11.264644 -6.7117596 10.15518 -17.947699 33.395027 26.882416 51.192394 -17.963558 7.097505 5.5134583 2.575178 7.1219363 71.629776 65.03923 -12.343928 -32.09481 31.727093 30.291172 -2.6146057 -6.6585646 13.595337 4.4910064 47.41315 -41.324417 -28.303883 -13.223025 56.36702 12.4267025 33.74586 -37.845745 87.06453 -13.85832 16.121765 -79.01304 -15.9979515 -18.859634 42.69145 23.676989	Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a branched amino oligosaccharide (undecasaccharide derivative) in which the alpha-D-mannosyl residue of a linear alpha-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine sequence has linked to it (1->3) and (1->6) two branches each comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues in a (2->6), (1->4) and (1->2) sequence. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
87990637	2.0847435 5.6755185 0.6335152 -6.15046 2.2328112 -6.7554154 0.062794894 6.6914983 -3.7928479 3.22712 5.095451 -9.321864 -0.050576307 -1.1712291 -1.9458318 -4.231799 -1.039642 3.7122226 -9.847104 2.2863257 -6.9337926 -5.142026 -2.5406992 -11.235808 -3.6589751 6.8445563 0.40435004 7.8279386 -5.366674 -5.147498 -0.11696389 -3.1128166 0.51680386 6.515202 6.9723735 5.9913893 -3.7406964 12.363677 -2.0987911 6.208445 -4.201785 -5.9462886 -1.547375 -3.3908784 -11.295588 0.21018156 -1.3126073 2.5100265 -1.3214326 5.603272 7.220633 2.6000965 4.916691 5.931244 6.047374 -6.0518074 1.5824419 -1.3389473 -1.0321002 -4.062714 -0.9847746 -10.640975 3.827139 13.177043 3.937256 1.8500352 -0.5147542 -1.1953311 4.3196254 -0.990242 0.03631109 0.7188854 -6.6303024 5.9999614 -1.7147939 0.32757533 -2.5158157 5.979068 0.94999856 2.0504088 -5.8320465 -3.097186 -0.25676888 5.420635 1.355247 -1.3979877 4.8547096 3.849085 11.2498255 -4.6538024 1.0619297 4.8756204 4.8846326 -1.150524 -0.10307521 -0.2668507 3.254822 -1.4806485 5.4002833 5.802625 6.41862 5.34689 -6.2530746 -2.2013147 -8.009633 3.5822723 0.8614341 1.6188314 3.5029695 9.766711 -5.765422 3.470083 -7.073466 -1.1919293 1.8416235 -1.4054388 -0.7341635 2.8022795 5.429159 8.213262 10.3406725 4.000207 -10.24226 -0.35115346 2.3157446 -12.024232 8.129226 10.900766 -0.22217381 5.4505525 10.601534 -4.3390126 -5.3938775 5.1720104 8.3189945 -2.6404703 5.8154745 2.912515 14.91521 -0.0671461 -5.689233 1.2402794 0.50607646 6.043509 11.270607 -14.673465 -5.16235 11.012525 -8.122136 2.8919766 4.3708444 0.0968781 -8.885444 2.5378735 -4.392455 4.3384333 8.295808 10.889298 13.930539 -1.1494578 -9.564922 1.984071 -7.3006773 -6.476655 5.7495384 -1.4078189 8.940752 7.176235 -5.7680817 5.252321 4.8574615 8.9193325 0.4903451 0.4003759 -2.7668614 -1.7766002 14.653464 5.3268805 -9.427647 -11.226446 1.2481189 0.20731567 -5.159733 1.5204515 7.9699717 4.893243 -1.1317852 -0.018935308 5.081846 7.067296 3.908451 12.571327 -1.1962 -1.9660274 -1.7018597 2.6287172 2.859426 5.6227717 2.7544408 0.27346167 -8.2742405 -1.1437912 5.141059 5.251124 2.4403427 -5.565683 1.0185846 1.1087419 2.0071752 3.799164 -2.7922332 -0.056011558 2.9214838 -7.9521637 1.0199852 -0.81408846 -7.320598 -0.15473622 10.435782 -2.7299933 -4.615528 3.9992795 -4.987669 6.230045 -15.719129 0.012352735 -5.1690817 2.0770025 -6.5425043 5.820192 0.266395 2.8653502 -6.257353 -3.6705837 0.2935521 -0.12791976 11.068731 -0.5509511 -4.4072866 0.40823376 -0.7302928 -1.7955617 2.003092 -1.9878134 4.9860053 1.1892912 0.70436925 -3.0382442 -3.404601 4.3407683 6.1612263 -0.88973504 -1.7089719 2.4802806 1.0107665 -1.3853328 5.357975 -7.702758 -5.491859 -2.3716516 0.6439647 -5.6724 -0.07415673 -2.8889422 6.1112747 -0.2330375 2.12878 -6.614984 6.1517687 -4.417784 -4.5274086 -1.9913422 3.4183037 0.22505823 3.4241745 10.394843 -4.1510897 -5.923621 4.610112 -3.3855793 -3.4924567 -2.2295978 -3.0729759 -2.5326724 7.7367663 0.9124263 1.6045727 -1.5522267 5.680531 3.0667512 8.094891 -0.011720046 5.835715 -1.9259334 1.7666324 -8.441086 3.236634 0.8511185 5.752474 6.4100432	12-(phosphonooxy)octadecanoic acid is a carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(phosphonooxy)octadecanoate(3-).
460604	4.4974623 7.423614 2.440808 -5.879225 5.6517367 -7.01493 -2.329009 6.472158 -3.6893437 4.176263 8.901774 -8.353064 1.1389997 1.3936911 -0.6499346 -5.5986004 -2.3785167 4.4989777 -14.427033 1.4833639 -6.596866 -7.4884768 -1.8398197 -10.556343 -6.876408 7.483602 -0.7001398 10.483772 -6.611248 -8.803746 -0.075934134 -6.0683613 -2.8293364 6.0610185 8.768612 7.3543158 -3.7919693 17.162144 -2.0740862 6.074778 -4.681041 -6.161127 -3.2505574 -4.6202126 -12.069462 1.6393578 1.4885132 1.4566122 -0.05580714 3.8210948 10.328201 1.3127486 7.9534497 3.219809 8.391496 -8.159269 2.0539293 -1.4139289 -2.728339 -5.7475147 -0.21857336 -11.986562 4.456942 12.624459 4.6487513 1.8564314 1.5790298 -3.5172102 5.692181 -2.5787838 -0.58301884 0.9450611 -7.085778 7.0064564 -1.1633872 2.5931673 -6.7395988 6.2472434 2.05528 4.9152207 -6.2905354 -1.9513674 -0.23857577 5.566091 0.9968698 -1.1933156 7.262788 5.9809294 14.486081 -4.6285686 -0.7512025 5.451948 6.818954 -2.2477636 -2.355844 1.9031079 6.2281265 -0.92250675 7.145166 7.4234796 7.0631676 5.198077 -4.0619245 -1.1945032 -11.737887 2.9908333 1.3392956 -2.750976 4.8833685 12.431713 -7.511256 2.0217345 -11.233664 -1.4292767 6.0127106 4.8617244 -2.5906243 3.4165628 6.073158 7.8389263 13.67039 2.1332798 -10.63063 0.011942118 4.251887 -20.884983 12.139816 14.531196 1.4359884 10.021189 11.457025 -6.9649334 -6.388938 5.6365166 8.923808 0.5652878 5.654238 3.1086507 16.622658 1.4580812 -7.2782087 1.4644989 -0.7672988 5.0351815 15.507254 -16.297604 -1.860642 14.36011 -9.992954 2.005209 5.8728538 0.98567504 -12.169191 1.9641674 -5.863312 6.209505 6.534432 13.703761 17.730064 -1.9052327 -10.431749 5.1097465 -8.708597 -8.350544 10.478928 -1.5908526 7.925521 10.71898 -6.6660767 8.689416 8.984147 13.40742 0.6710751 1.3482169 -2.6390927 -1.1504416 19.694733 6.274947 -9.812247 -13.599676 1.2449902 2.6210644 -7.0255666 -3.439477 8.007906 4.35564 -4.149887 2.8103104 3.8184278 7.788451 5.9633784 16.12682 -2.000391 -1.6570204 -0.5723895 0.11703652 1.2478127 7.2198963 2.6097362 1.8109565 -9.178623 -2.4835346 3.7526374 4.328231 4.871445 -4.1238832 0.41466883 -0.26423958 2.2707212 3.9024944 -4.5413694 -2.2027972 2.79791 -7.7613106 -3.136506 1.5870823 -5.6963606 1.5896865 12.647179 -3.1977115 -3.6688983 5.81318 -5.621111 3.9395263 -18.217941 -1.9598446 -6.222004 0.6325314 -3.6721764 5.810858 3.3131177 5.4065084 -5.2392955 -7.2402387 3.416485 0.34077683 13.218608 -0.9978652 -6.8813562 -0.55340254 0.13170782 -0.95814955 4.7070246 -5.264804 6.781566 2.3990254 0.98884946 -1.0633569 -1.6655023 6.735273 4.264527 3.0679898 1.4248787 0.95825887 0.81359345 -1.8820833 5.241416 -8.678912 -6.2821 -4.8436604 4.388022 -6.1983624 -0.27687764 -7.165584 10.510668 -0.51447004 0.8899866 -6.833258 7.823744 -4.3929396 -4.9851356 -1.5104301 4.6581388 1.0321739 6.151021 12.680604 -3.477985 -8.042575 6.9025555 -3.6177616 -1.750065 -3.6120534 -5.553991 -1.2824144 9.839449 2.137707 4.1621375 -2.3449056 5.6541314 3.0437055 10.809621 3.8674996 8.25054 -3.7066295 6.7323437 -9.482284 -0.78506565 3.8578565 5.6195335 7.3045287	1-myristoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is a lysophosphatidylcholine 14:0, a 1-O-acyl-sn-glycero-3-phosphocholine and a tetradecanoate ester.
73174	4.4464707 8.975153 -3.4711695 0.6793805 -2.500582 -2.0880723 -6.8711877 -0.4363714 -0.96161306 6.8658037 2.8703148 -3.2056026 -0.015816629 11.644422 -1.0260015 0.6032225 10.558528 -1.8178222 -6.28402 4.7720976 -3.848952 -4.1874733 -8.913528 -1.2433214 -5.576351 -0.29375306 0.6934104 9.452778 2.4897192 0.20706055 1.4459953 -1.1643782 -1.3951005 3.1766417 7.4410906 -4.1801515 0.3548495 2.6452644 -2.3823893 -1.6563569 -3.802006 -0.14365737 7.5109696 -0.08733275 -0.31509763 -8.733678 1.0097973 -3.4733117 -1.1278133 2.306377 6.1415277 -1.058017 2.5519454 1.8132852 1.6296256 5.098765 -0.70653427 3.4308295 0.2735979 2.1118953 1.9197054 -1.5945702 -5.2510095 7.0533557 1.3189082 1.2189195 3.45245 3.8483336 3.3968537 -1.4147993 0.13465948 1.9319719 0.14735457 -2.0634646 4.8503695 -3.289549 -3.8655944 8.326352 5.2619 4.0259776 -4.196983 -1.1454861 1.242062 5.9098673 1.8739636 -4.3845277 2.7501097 -4.1629205 9.334017 -4.2342825 0.86203414 1.5962715 -3.7090077 2.832433 -5.9413977 0.0020180307 0.21178158 -0.7493507 -1.5990129 -1.0558677 4.114662 -6.3378296 -7.6044874 0.76368654 4.1811047 3.1106954 -3.3591383 -2.6304867 -1.4151616 2.663436 -2.4067373 -0.12104963 3.1722314 0.44125092 3.398556 -5.6653967 -2.6311085 -4.2616696 7.13045 3.0817187 -0.53971434 1.5868115 -3.480456 -4.286174 4.74908 -5.1235323 4.9419804 -0.91637564 -2.0240943 4.4327497 1.3591002 -0.3475246 -8.0562935 1.0505403 8.776857 1.0581856 3.8444362 3.4021618 4.148242 4.8592706 -1.9589105 -2.9894536 1.5561988 5.8629255 1.8945434 0.5654253 -2.2940469 4.102223 -6.728205 -0.48486742 -2.318782 -0.6094213 -7.426047 4.0267596 4.409829 -3.9818888 4.4394755 4.0340614 0.8818333 -4.149488 -3.3144717 3.4548604 -3.1862047 -3.9168394 -6.1928678 -0.8131976 6.08257 1.7234477 -1.1612629 -3.1596875 -5.631324 0.28803548 2.0884702 -1.3339779 -1.3043222 -3.2324328 0.24833798 3.320551 2.0822504 6.425616 0.7223635 3.9576366 -2.8074188 -2.3019567 4.477442 -3.430706 -4.778328 -1.0698411 5.283246 0.8769083 5.855297 3.536521 1.799937 -2.3842459 -3.8337421 1.9862299 5.6736283 -0.32751808 3.2638218 4.342779 2.4060597 -5.111427 3.5962448 5.0033255 1.7348118 -1.1120905 0.96456283 -3.7564406 2.1884549 2.9040904 2.2295966 1.7177334 -0.6949744 -5.1975975 1.2165045 2.4187117 0.8650344 -5.449415 0.9381838 0.13444418 3.287142 -3.1612368 -0.8840915 2.4839675 -4.494993 -3.8527539 -2.2861078 -3.3297007 -2.0982456 2.243721 0.802274 -2.2202613 7.4562597 -1.0591116 1.3135983 2.760081 2.952891 0.10453987 0.37013626 -5.5211673 -3.1041267 -6.3027425 -4.7010827 -1.2836149 -1.968787 -2.610303 1.6596332 0.7733152 -1.2473929 -4.4760265 3.4011521 5.5993443 -2.7463126 3.1749988 2.2793343 4.748858 6.6100616 -5.6002345 -1.0277376 0.05660451 -4.995221 0.87229437 -2.4462054 -4.5782633 -9.923933 -2.8965068 1.9543377 -1.8795228 3.3228633 2.1084218 -4.2153277 -0.17944884 -1.9625505 5.288762 2.2098753 -4.1392846 1.5912977 2.4466588 -1.0129267 -5.85056 -12.66171 -4.737601 -3.281181 2.3838382 -0.9507488 -6.6232533 -9.325952 -2.4919734 5.5638094 1.2604822 -1.7260097 -1.495719 9.038983 3.938665 -0.20211673 -7.206344 4.795724 -5.4497204 -2.589639 7.244913	Dehydrocostus lactone is an organic heterotricyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-bis(methylene)decahydoazulen-5-yl group and in which the hydroxy group and the carboxy group have undergone formal condensation to afford the corresponding gamma-lactone. It has a role as a metabolite, a trypanocidal drug, an antineoplastic agent, a cyclooxygenase 2 inhibitor, an antimycobacterial drug and an apoptosis inducer. It is a sesquiterpene lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a gamma-lactone.
7405	0.5787702 2.4915597 -2.342088 0.17956035 -1.8839134 -2.5121388 -0.58067036 -0.26534986 0.21286078 0.17142649 -0.742385 -1.3398143 -0.4274511 1.2137786 -1.4572878 0.3414947 1.7294912 1.030768 -1.525404 2.2330897 -2.4371653 -1.2904938 -1.5325305 -1.5621402 -1.5570941 0.4928195 -0.408676 1.9741997 -0.9429046 -0.55555177 -0.653714 0.34569758 1.7621467 2.8552878 2.5758483 1.1881046 -1.0335203 -0.23500994 -0.034154356 1.3708662 -0.95848024 1.1941224 0.46563143 -0.03893785 -1.1933398 -0.8428996 0.62073463 0.4508373 -0.9796032 0.7237057 1.1389031 -0.3545918 0.25873908 1.4638108 0.47264615 1.3220654 0.21067333 0.19235179 -0.8912826 -0.15385166 0.29299933 -0.3323858 0.05920192 1.4329692 -2.0718088 0.80877006 1.3291547 2.6693163 0.28563252 -0.12756565 0.3518437 2.6073399 -1.2591662 -2.32649 1.2048458 -3.357676 -2.2749705 2.4743314 2.1772332 2.5418537 -0.7520746 -2.9450622 -0.08671721 3.1438608 1.6684549 -1.7325631 0.31224877 0.20794946 3.3473125 -1.9973907 0.10085222 -0.8966158 -1.4357233 2.0039117 -2.0282052 1.9226569 -0.5312216 -0.6447637 -1.3751163 -0.76752424 0.26148862 -2.8704236 -3.0554562 -0.8297894 2.880544 -0.31040853 -1.9489932 -1.7424879 -1.6644808 3.0033596 -1.4536784 -1.2705333 -0.14825001 0.13759634 2.0079224 -1.7664573 0.74889594 0.19902939 1.8032333 2.0698452 0.47374374 -0.17704123 -2.7610478 -1.7988334 2.7706969 -2.658392 4.770169 1.8561145 -0.6043385 2.9716628 2.069814 -0.15123548 -3.2175431 1.8259622 4.8677635 0.93489075 2.5048919 1.368182 3.5867927 2.6389713 -0.7825247 -1.2864578 0.30633754 3.0455024 1.9286624 -1.2525206 -1.889709 2.8400254 -1.103447 0.2590474 -0.05427894 -0.28244418 -3.2302177 -0.28213125 0.5412664 -0.9626177 4.022864 0.5903054 1.8544337 -2.0627384 -2.955924 0.90379614 -3.8141024 -0.68477106 -1.1902182 -2.7172747 4.442527 1.5417448 -1.4595929 -1.6756083 -1.3442273 0.92120147 1.7844007 -0.37670147 -0.55171764 -1.2371267 0.97771317 3.3899765 -0.7504485 1.29262 0.6203272 0.18306462 -2.937692 -0.5437505 2.0798028 -1.2975382 -0.33517125 0.74291015 1.227438 0.35444358 3.8453293 2.4585795 2.809059 -1.3336182 -1.7148974 1.0453387 2.546391 0.31754714 -0.376907 -0.35082626 -0.32577673 -1.5354989 2.0519555 3.273366 0.38526568 1.7509309 1.4986453 -0.3737147 0.33371747 1.9251313 1.5763934 0.7101755 0.5963995 -0.21784902 3.368976 1.0397208 -0.7565695 -2.2058244 -0.65800214 0.53452665 1.7338457 -2.2923007 -1.6251197 0.052660402 -1.7245257 -2.2668438 -0.006960407 -0.25101036 -1.4995402 -0.42503983 -0.60381484 0.21057373 0.7288226 -0.17231204 0.51937085 0.8790644 1.2329283 0.2536728 0.7021366 -0.92596555 -0.71198046 -2.5997236 -2.2187734 0.92488253 -1.324095 -2.145659 1.4763831 1.0859128 -0.37161395 -0.7360753 3.3216934 1.0481929 -1.2977289 1.1003249 -0.85481006 1.9307766 2.852139 -2.2393405 0.55132544 -0.6200755 -2.0152528 -1.1873147 -2.472814 0.7061627 -2.99005 -1.4690259 0.67888063 -0.07182115 2.190197 0.20448086 -0.5101665 0.48988554 0.031610727 2.4603102 1.5553924 -0.83829117 -0.271221 -1.041298 -2.0125072 -2.3001838 -3.6225328 -1.4261643 -0.019168913 0.42553243 1.1171387 -3.1625316 -2.0412314 0.5141241 2.695633 0.4480452 1.4060662 -2.5714207 3.2461908 -0.8525873 -0.6439754 -2.9909432 0.92909974 -1.8742744 1.0265946 1.6514212	5-oxo-L-proline is an optically active form of 5-oxoproline having L-configuration. It has a role as an algal metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid and a 5-oxoproline. It is a conjugate acid of a 5-oxo-L-prolinate. It is an enantiomer of a 5-oxo-D-proline.
11167602	-3.7268753 7.421918 -4.5198164 -6.141067 5.1192923 -8.389426 -12.23039 3.1154778 -5.3880024 1.8363787 10.192969 -6.6895204 0.9551487 7.481948 2.0740736 -0.57494646 6.7454596 -2.9931269 -15.857533 9.900901 -13.627013 -5.1593285 1.6165493 -10.85919 -2.6082978 -1.8241593 2.5542033 7.9058447 -0.7051804 -6.2392817 -1.6505983 0.7413935 7.356128 10.376468 -2.9818332 8.9443445 9.582839 5.048192 0.5728384 0.38216305 -6.817412 2.5038335 0.40309763 -7.2330933 -3.7971528 -6.5444603 11.850985 -8.879668 -0.85003924 5.339371 11.452996 5.598036 9.093525 4.1481423 -0.13900337 2.792878 -0.52531505 -5.452143 -8.159324 -3.1578887 4.186651 1.5169954 1.5495224 1.1947707 -3.0480015 4.6713142 4.2697372 1.0683334 0.29907477 5.8287935 0.7419765 6.5008326 -4.661448 1.6532226 -8.664733 -1.5562462 -4.407011 4.967132 13.769732 8.380913 4.87357 -5.97687 -1.4680126 0.92479956 2.6191328 -5.579718 -0.7236877 0.25019568 13.88959 -0.5196356 -9.719522 -12.699187 -0.8253146 5.4837565 2.3934667 2.6601028 5.116445 -1.992965 -9.990912 4.4972844 2.236691 -5.206941 -5.736527 -3.873473 0.49391726 2.9540744 -0.8234377 -3.732048 0.72138685 7.291095 -8.109314 -5.801619 -4.358835 -3.279177 2.665304 -7.795269 0.65097994 5.4290495 -0.124580905 6.7834735 7.1183414 -9.924838 -7.34441 -4.1036463 10.038128 -8.198327 14.5382395 9.376582 -0.742828 4.7769284 8.875224 -2.200553 -15.903458 9.650179 11.650309 6.8592105 -4.7374315 -9.577928 4.7751627 7.2968516 -0.9360389 -0.9061028 2.2365801 7.2702293 13.584968 -17.819702 -6.048588 6.4207582 -11.557346 2.9222522 9.666573 -8.463976 -10.864927 5.8836045 -1.0660344 -4.7510185 8.96619 2.1432357 0.33271486 -9.649371 -1.749072 -3.7854064 -8.759744 -2.246763 4.584408 -8.08851 17.253374 4.434793 -6.5734415 -7.5369377 -3.8343267 -3.618439 14.669775 -2.8525257 10.356068 -10.064748 8.544863 -0.195856 -8.004053 2.293371 13.53588 1.1052004 -4.011668 -1.2916002 10.056585 1.397414 -12.540021 4.8187985 -0.46900865 2.4436636 17.697102 -2.5601022 -0.4047556 -7.140276 -5.817089 -5.747227 4.331597 -2.626945 -2.3472252 0.13557087 2.9487882 -10.459532 3.7705977 4.1634893 -4.3074813 3.5926845 -3.3694243 -1.7690834 9.946068 5.2387133 -5.7736044 11.775215 4.1915092 7.009583 12.102689 5.8515425 -8.07225 5.6562777 -7.2961974 -2.0011606 8.487814 -12.506275 -14.926356 -7.072374 -8.67396 0.71342874 10.404046 -4.624701 4.3496003 -3.7641306 2.4953582 19.005932 1.8064711 -6.868486 -3.096776 5.4853916 -3.4810956 3.5127618 3.0127535 0.6111467 3.6814995 -4.688794 -3.6518667 5.3596325 -0.8192745 -2.827966 10.023454 2.6934128 -10.408929 2.4867127 3.7545142 12.329499 13.050386 -2.4320712 -14.9231205 0.3900912 7.3163967 -7.938048 4.72381 -8.945034 -2.8957188 -2.0386658 -5.8521237 5.142995 -11.882142 -2.6773696 -1.3225015 3.6022465 3.1424859 4.23026 6.184184 -2.8216329 6.784214 11.962969 20.5971 -11.853347 4.0582657 7.4006805 -0.07694143 0.53243077 -15.614114 -7.986358 -9.468864 11.040536 7.2402096 -2.5052567 3.2393057 -6.6539235 3.5960977 -2.7362983 8.357523 2.5746765 10.789386 -5.9730577 4.2659802 -11.014782 1.2480588 8.683378 1.9931852 6.403484	Regorafenib is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is an aromatic ether, a pyridinecarboxamide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a member of phenylureas.
25246180	2.1055176 2.57332 1.6461498 -3.0499036 -3.5047648 -4.9023275 -0.9390429 1.7002009 -2.630309 2.9750907 4.247222 -1.8093781 1.9806038 -2.029534 -0.794302 -3.139006 0.83404857 0.31407893 -2.9425695 2.0735545 -2.598305 -3.9611356 -1.696447 -4.5204167 -2.2789912 1.7127831 3.1471026 4.328041 -1.9685855 -3.8987253 -3.2684898 -3.9955091 0.14468978 2.460922 3.3844697 2.7099633 0.549855 3.136819 0.9556557 6.130691 -1.5278249 -0.90694195 0.8663429 0.019594189 -2.3326027 2.137137 0.29304266 -0.8178718 -3.0382116 -0.40391213 5.3561606 0.9395257 1.9787335 3.4892197 2.3843498 0.3544768 0.41140535 -0.7185566 -0.52788556 -0.38190955 1.2861867 -1.3126104 -0.7930133 1.5778759 -1.6903806 1.9238051 2.204774 0.6550784 2.3682418 -2.3738153 3.3594632 2.4656756 -3.8436084 -1.744857 -2.9741864 -1.5803891 -3.6416788 -0.0011277348 0.7707725 1.7828639 -2.1788454 -3.9963455 -0.7102028 1.6756954 2.0354342 -1.5080367 -2.997238 2.1910074 0.17049791 -0.0054740086 -0.5391072 1.572009 0.6050731 2.3003964 -2.4780407 0.6013007 1.3422433 -1.7167993 -2.5628664 -0.66302586 2.58928 -1.5431318 -2.339447 -2.4002342 -2.7394435 -0.39322686 -1.338522 -2.0791256 0.98801965 2.1903205 -0.70830387 -0.7416079 -4.0483704 -0.77596503 1.3257539 0.57885635 0.2738196 1.3422157 1.6321754 2.1754148 3.4924526 -2.5226743 0.14033014 -1.9636848 1.1251572 -3.718199 3.702832 4.239694 -0.87726283 1.3751595 2.6722023 -1.8545448 -3.6871915 1.6540976 2.2282877 0.727933 1.200814 -1.4319382 6.1033545 1.1873912 0.9807285 -0.12036915 -0.23174301 3.6474822 4.111089 -5.5877066 -0.70034707 2.9626157 0.84218466 -0.152811 -0.52824795 -0.023680381 -3.223435 -1.5738987 1.2114353 0.23545502 2.291791 1.3678783 3.026943 -0.96890223 -5.6639957 2.5544457 0.5480451 -2.4386766 1.3721757 -3.8680665 2.7445686 3.2541442 -3.3653033 1.0803399 -0.74104536 2.541298 1.2852814 1.3088235 0.729924 -0.2200477 3.468939 2.7511024 0.55922794 -2.6732817 3.3075845 -0.67445266 -3.5988486 0.6887707 0.5790177 -0.81340706 -4.2635922 1.2244747 0.4032175 1.9747806 3.8729568 4.1295147 1.8228766 -0.25279912 -2.3244061 2.2318194 4.2633953 1.0337168 0.8901683 -0.8454209 -3.7699964 -0.5390588 1.2296922 3.0787764 -0.7949014 -1.7764468 2.5955012 -0.34966934 2.7118185 1.1544645 -0.5123746 0.53415835 1.6879526 -1.5634885 3.9827447 -1.6653155 -2.820673 -3.7640243 1.8584187 0.90414786 0.5322077 3.35139 -3.6927629 2.3900635 -4.7115707 1.1099777 0.13509303 0.9766584 -2.696613 0.6508553 0.9115242 1.9727552 -1.9107587 -1.6662518 1.4037585 -0.7559233 2.5976236 -2.689597 -2.0147753 -0.99807084 1.6490074 -0.15634412 -1.5052627 -1.2793761 1.2899323 -1.6547524 -0.49908105 2.216154 -2.223897 1.0046792 4.1363187 1.7585571 -1.5173221 1.0710948 -0.48228467 -0.65373474 3.930602 -1.2537698 -0.08673402 -2.9851391 1.8906659 -3.5879145 -0.39499065 -1.7774104 -1.4168253 1.6338837 1.7972071 0.3042927 2.5917325 -2.3293188 -1.7371068 1.3273175 3.8718464 4.420317 0.12074275 1.0453469 1.2493842 0.07045779 -1.6343743 -1.016453 -3.3563628 2.3005404 -0.8880967 -1.4002339 1.2604748 0.6371735 0.9915041 -0.33500475 1.0427803 0.8471544 5.577899 0.51251143 1.0904933 -1.2670982 0.08817823 -1.7534891 0.10992035 0.3229522 3.5827484 1.5997938	(3Z)-2-oxohex-3-enedioate is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is a conjugate base of a (3Z)-2-oxohex-3-enedioic acid.
16723172	-3.1791012 2.5134387 -3.8422105 0.62937534 -0.09973771 -1.4503977 -7.490779 -1.0422984 -3.1246789 3.6960192 5.9226284 -4.091697 -0.21896133 6.0753307 -0.34752548 -0.8691517 3.3805063 -2.5928447 -10.8511715 5.1339483 -8.230175 1.3932976 1.279097 -4.1625857 -4.696677 -1.458931 -0.74847585 4.816594 0.19621569 -3.8169856 -2.2521143 1.5912127 1.9697016 6.4055505 1.2256784 1.2355304 5.9611034 1.6334699 0.035240594 -2.8356917 -3.0606709 -0.25717354 -0.57292163 -1.2895845 -6.1841793 -3.093143 6.9202366 -4.485716 -0.5812314 0.3459006 5.286768 3.9512122 3.6562784 0.26608202 -1.8737036 2.7228587 -0.13183242 -4.524994 -3.5286472 -3.5690305 1.5543231 -0.54958296 1.7619122 2.0784125 -1.6238573 2.2696238 2.6528761 0.41035685 1.6975216 2.3029983 -1.9146585 4.7442613 -2.1942747 -0.4106106 -5.394193 -1.1587862 -2.5328705 3.0635586 7.0893903 4.2503443 4.634893 -1.1697577 -0.46392533 3.9777286 0.22500888 -3.6683226 1.757304 0.019006193 8.643703 0.36606592 -6.1045113 -9.199593 -0.4386093 0.8041702 0.4517494 2.4342446 4.8677335 -2.1372614 -3.6837094 3.516068 1.6836034 -0.435815 0.4181233 -0.26433924 -0.84908193 2.6331673 0.56145656 1.8530339 -1.1501646 4.793437 -5.6287208 -1.0445821 -1.2934911 -3.9998791 -0.8627706 -1.6049936 -1.4570738 2.5313656 0.04887078 3.4541392 3.4108567 -4.824263 -4.6181145 -2.7095757 1.9451985 -3.9180455 7.977882 5.1159453 1.7777101 3.639034 5.201165 -4.5291133 -8.066258 4.666678 3.5186374 1.7075229 -0.2245822 -4.946194 2.0496948 1.8780982 -2.0648355 2.4585662 4.0395827 4.6028185 8.390029 -8.547339 -5.682905 5.3994565 -5.8212085 0.8072809 2.4811296 -6.606981 -2.4464998 3.7710392 -0.7494974 -1.7229404 1.7503989 4.0509095 -0.50417775 -2.5924563 1.9525265 -1.1633985 -3.061623 1.3724829 -1.6089038 -4.7607713 8.873879 0.9495911 -1.8220681 -2.8210466 -2.552603 -0.6505051 7.19724 -0.95021814 5.685847 -5.535216 6.576682 -0.41420773 -3.303307 -0.44565213 6.4418707 2.748582 0.67313427 -2.088317 5.569913 2.1778684 -7.1558166 3.2287018 2.5406427 2.5695324 11.3629055 3.2286057 -0.5038195 -5.8037467 -0.3602296 -3.1626873 2.1862562 -0.53557706 0.2817266 1.9892336 3.2414289 -2.736182 3.166114 2.6643794 0.21195827 2.4472132 -2.9634943 -3.2872908 5.0844593 2.708112 -2.3828962 5.2356224 1.5479904 4.89932 6.280409 5.027163 -2.9795027 6.802592 -4.2888303 0.42047513 3.8031533 -7.31099 -4.6822157 -5.7012563 -6.1119914 0.21564776 2.2607155 -1.5019704 1.863491 0.8681904 2.483989 12.513096 0.8599242 -1.8644006 0.16747248 3.4638038 -2.6770864 3.4651182 0.9077446 -1.2641292 2.083847 -3.9287457 -1.2261571 3.9647117 -0.92564213 0.13222525 6.8063717 0.77487874 -6.989681 0.039744653 0.87316155 6.266309 9.938633 0.33533445 -6.4784374 1.8808044 2.1815467 -5.799516 1.1638896 -3.2965472 -2.0181932 1.2612143 -3.626293 0.66525143 -3.4022572 -3.7545402 0.79044163 0.87307644 2.3088837 1.3294469 1.7566702 -2.0949595 2.5233645 6.84892 12.594056 -6.1977487 2.7620296 3.7158914 0.31711954 -3.2764478 -7.8068953 -3.6361954 -8.333841 5.4758325 6.2979307 -1.9910126 -1.3001814 -3.9440923 0.7948193 2.465345 5.5758233 2.454193 5.935977 -4.5165486 2.0687451 -6.549002 -1.1834852 7.6499066 2.820302 2.603875	[methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide is a member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is a member of pyridines, a sulfoximide, a nitrile and an organofluorine compound.
49782358	-4.368758 13.8406925 -1.0112922 -22.340088 -2.3728747 -25.496716 -4.101607 10.778573 -14.296089 3.334735 13.011616 -21.970144 4.236559 -2.7765481 0.3875946 -12.311461 0.037257396 -3.337952 -24.317854 14.01559 -25.40553 -15.692779 -6.321542 -24.765894 -8.564625 4.5757 12.557074 17.153427 -11.198568 -20.991232 0.5046476 -12.355649 -0.618255 19.916512 8.904629 17.758677 0.5035964 15.441091 -3.7604437 23.566927 -7.0616355 -1.323388 -5.3151608 -8.337864 -24.414402 -4.3739634 9.340111 2.3515007 -6.176326 19.227055 20.691534 6.744437 5.9575744 14.600055 11.140778 -4.7831807 11.849575 -1.526145 -5.903142 -8.083191 -4.210124 -12.145099 17.947914 14.743086 -14.839301 11.472904 12.855958 7.90366 -0.7205492 2.8630822 -1.1716045 18.350899 -22.950075 -0.21226756 -11.84806 -2.3597298 -15.609774 1.6364233 10.530386 25.084366 -15.128486 -9.287653 -7.517276 15.735739 10.875951 -11.649952 2.5124211 9.766417 21.49464 -1.6705699 -5.9823194 -1.7526504 -4.6723337 12.735383 -2.196876 8.662176 1.9486569 -0.027302451 -16.243866 6.0204186 2.992718 -0.22210467 -13.420391 -10.761013 3.5060554 -8.702335 -8.2172575 -5.0339355 -4.235929 17.706903 -15.715714 -18.769047 -22.848938 1.4436675 7.556188 -7.9703884 9.862027 17.321384 2.210981 21.678185 9.330407 -2.015877 -14.158053 -0.72174823 16.331568 -25.419167 29.359377 28.21738 -0.517094 9.850405 34.971947 -0.9807664 -24.96867 19.219143 18.886923 -3.4729202 -10.359648 -7.627852 31.410183 5.504532 -9.970165 -8.096414 0.15641856 16.895517 26.038094 -32.972366 -4.13051 10.601684 -20.629757 0.9495932 10.942416 -8.786385 -24.478628 12.302936 -2.8103583 -6.5961328 16.785723 7.495704 18.39171 -17.931486 -21.360983 0.12549792 -11.596586 -20.472042 10.03566 -17.775406 31.378433 13.268352 -14.190649 -1.7271338 -9.259157 13.391661 10.925131 4.978044 -0.15253535 -14.41029 28.542877 24.57154 -32.678776 -31.811697 24.27711 -4.377068 -14.168975 10.761199 18.82502 8.026375 -14.218571 11.736788 5.361529 16.275694 24.070595 14.071485 4.2377405 -13.596898 -7.345607 -3.1802824 13.897633 9.959183 2.8768158 -4.5803 -9.239687 -16.88652 6.3765516 15.144355 -5.065671 -4.352896 16.067259 6.96248 15.45222 12.920813 3.6802042 6.4143195 4.456236 -3.7316747 11.240111 10.770902 -20.624283 2.8675084 7.5378137 -1.0090413 1.321999 1.3360033 -17.034538 4.7660627 -29.075373 3.8814511 0.9192715 7.147853 -14.052893 8.507068 3.5940554 15.019816 -18.665075 -12.111307 9.261584 6.505036 7.876792 -1.2507203 -2.5046024 2.3447492 7.4904547 3.7400427 -1.8898294 -3.8741686 5.781637 -11.451588 0.67873025 -2.082777 -16.554935 7.9272327 21.834848 11.586863 1.9645565 7.8569717 -15.713012 -1.8036597 20.941607 -8.098768 7.133558 -5.8817296 5.5873938 -16.427082 -10.320822 4.6360583 -1.7667974 5.618351 8.086006 9.875405 15.791698 -6.0554743 -1.2705381 -4.191885 6.704956 18.153444 28.133987 -10.47496 0.76838917 8.146199 -5.9634805 -5.3053374 -21.172684 -2.5638363 -5.8893523 15.518523 20.60264 -2.1043077 5.5894 4.26074 13.85472 -6.729005 28.055195 -1.6789298 19.086637 -15.557106 -5.223915 -22.646849 2.7503037 3.300755 11.98693 10.601394	N-[3-({[N-{2-[(alpha-Glu-Leu-Ala)NH]ethyl}-N-(indol-3-ylacetyl)Gly]amino}methyl)benzoyl]-Leu-Thr-Val is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is attached via an amide bond to the amino terminus of the pseudopeptide fragment 3-({[N-(2-aminoethyl)-N-(indol-3-ylacetyl)glycyl]amino}methyl)benzoyl, which is in turn attached via an amide bond to the amino terminus of the tripeptide unit L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.
102959	-1.9061716 2.9349117 -0.8801798 -2.3724136 0.22939739 -5.3276124 -2.7167509 1.6388212 -3.1894872 1.2266997 2.9786031 -4.586893 0.39690432 2.8808484 2.467036 -0.17451233 0.9747607 -0.13895673 -6.255382 3.0168314 -3.0440006 -3.7656062 0.44260025 -4.4789004 0.023695514 0.1854715 0.2254865 4.0904517 -1.8006381 -3.1517406 -0.9098784 -2.2221498 0.83087873 2.61103 0.25336152 3.5622108 0.29224527 2.519259 -0.7386783 1.5326414 -3.0487704 1.1664087 0.8325628 -1.676356 -2.1470032 -0.8083062 3.4449248 -0.7435396 -0.39976403 4.326919 3.6664288 1.6109791 1.2389523 1.2580714 -0.7120321 0.39067653 -1.3259032 -0.768202 -0.8403207 -0.8654111 -1.2132244 -2.27117 1.4567641 2.045719 -0.7134059 0.28465402 0.8176612 -0.31097108 -0.8233384 1.5632308 1.7987273 3.0842645 -1.3514816 1.3693818 -1.856188 -1.450674 -2.715485 3.7406166 2.67844 3.7889183 -0.30289158 -2.5527692 0.11942145 0.6392842 0.3743344 -2.6022482 0.90557927 -0.3888366 5.178412 -0.45958662 -0.76322836 -3.4902143 -0.36941123 1.6222932 0.564352 1.4564738 -0.37171942 -0.31655318 -4.18437 -0.26412845 0.5225326 -2.1776714 -4.090943 -3.2879632 1.7307025 0.2934036 -2.240597 -0.7366106 0.4103414 0.4069959 -2.1665556 -3.1608253 -2.9380603 -0.64017016 2.8341033 -2.335841 1.7426805 1.1429064 0.04881531 3.1853862 0.56750894 0.24900226 -3.5976522 -1.5478518 3.302942 -3.0566099 2.4064696 4.744564 -1.5634515 -0.06501381 2.7734282 0.6214378 -4.3701715 0.04675746 3.6811728 0.8704892 -2.1186938 -1.9648337 4.0941544 1.1386278 -2.5543034 -0.35558128 -0.7290846 2.9144099 6.5634694 -5.3645387 -0.7710354 0.81639296 -3.198202 1.5824261 4.1379848 -2.697363 -7.449975 1.6068971 -0.532164 1.4867405 3.774582 1.4914713 1.4334359 -3.8564863 -2.1238205 -0.14668813 -0.8302062 -2.5778198 2.390611 -1.6231151 6.8084984 1.8604274 -0.90507066 -1.5824928 -0.72561693 0.9094883 3.7260084 -0.28361663 0.7027114 -0.94506186 4.342574 1.1765902 -3.7318335 -1.4260849 3.1773162 -1.4834808 -4.9063764 -0.09120903 2.9993305 1.0039246 -4.031173 1.180967 0.30579615 1.8734269 4.539839 1.1921166 0.21787122 -1.3140296 -3.1594825 0.1021929 3.5803082 0.6721709 0.117272764 -1.3598745 -0.874616 -3.6108234 1.9171984 2.3092036 0.32677498 -1.2454271 0.34375975 -0.8512946 3.438826 1.9388201 1.2316487 2.9669006 0.35109216 -0.15661855 2.4513104 0.15142423 -2.9034426 1.0766346 1.0942678 -2.079318 0.7356369 -1.7614013 -2.9414175 0.27970803 -5.5998845 0.25418758 1.8402562 0.96416014 -1.51829 -0.20601779 1.9329916 4.6307044 0.29209992 -1.5776634 -0.53424144 -0.13909855 -0.20102644 0.7333495 -0.8451624 -1.7481856 0.10859367 -1.2331002 -1.157005 -0.14843309 1.7553294 -1.8488045 -0.1697594 -0.3914756 -3.1128173 0.96995854 2.5384142 3.8400307 0.16510835 0.97708976 -2.4367905 -0.72526664 3.07696 -2.2918139 -0.14620137 -2.044157 -0.01588142 -2.9791691 -1.9616301 0.8781155 -2.9912956 0.37611887 0.8091261 -0.13621713 1.6516865 0.731001 0.6050323 -0.88579667 -0.16533196 4.4840875 5.6643586 -0.68998474 0.34798342 1.0003403 -0.21566874 -0.8099552 -4.3789773 -2.884021 -1.1897975 2.8730228 3.529767 -1.7735393 1.8054389 0.2810647 3.6343281 -0.38883126 2.3890896 -0.1064499 3.7716742 -2.8275735 -0.1691751 -4.512958 0.6398551 -0.8331924 2.2562218 2.3722942	3-(3-hydroxyphenyl)-3-hydroxypropanoic acid is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.
57435326	0.122699544 2.6226122 -2.5569973 0.5719836 -1.3160397 -1.0551502 -1.3540081 -0.22382507 0.28034195 0.23784274 0.9051223 -2.1720853 -0.5568884 2.9778628 -1.0505191 0.40204582 1.3024476 1.572128 -2.1042166 1.4102519 -2.634046 -1.2662468 -1.804186 -0.88146347 -1.3133676 0.48486543 -0.6404212 2.4510224 -0.41858158 -0.93994796 -0.14273016 -1.1043345 1.2795954 2.9510624 3.1230154 0.7224715 -0.9496865 -0.11950037 -0.87019944 0.062121984 -0.5716501 -0.53785336 0.4005275 -0.40851748 -1.0924901 -0.94472885 1.0804183 0.60188586 -0.63421726 0.75740516 2.3460279 -0.93674684 1.1773055 1.1348548 -0.4524403 0.048737127 -0.002110526 -0.6499255 -1.2057693 0.2652585 0.028844282 0.42339694 -0.8409996 0.9302059 -1.4242558 0.14188643 1.1083918 2.849532 0.03554055 -0.46553704 -0.32693675 1.6056092 -0.36371112 -2.0206075 1.5333934 -2.6486719 -2.0891705 3.0338612 2.7344315 3.2002807 -0.57163876 -2.9032009 0.5562286 3.343258 0.55717397 -1.6038533 1.5753043 -0.6067419 3.7016408 -2.183063 0.25656134 -0.31788522 -1.0231923 0.5999148 -3.11805 1.9686244 -0.50132436 -0.31119204 -1.1915448 -1.2231668 -0.44099867 -2.2902114 -3.4218583 -0.8203665 4.0704055 -0.5429248 -0.28908616 -1.8688853 -1.4389824 2.837439 -1.9186064 -1.6464813 -0.42003235 0.5750538 3.5381231 -0.9854737 0.655792 -1.2809005 2.5907679 1.8879193 1.371819 -0.55775905 -4.105156 -1.5457137 2.966883 -3.2814813 4.848945 1.3015901 0.2695242 2.5838804 2.3618946 -0.63076365 -3.0782592 1.1006764 4.3392797 0.9912192 3.4095876 0.7237126 1.87675 3.2329562 -0.46098718 -1.5159373 0.086392455 3.3353493 1.6334716 1.0240523 -1.0293722 3.1128075 -1.1392577 -0.7282434 0.3822765 0.92599607 -5.148427 -0.69169223 0.4215404 -1.6314663 3.8724287 0.3627709 0.9453233 -1.9548942 -1.2400886 1.3081195 -4.4184694 -0.26519635 0.1127103 -2.8293133 2.9552007 1.0737916 -2.0671773 -1.6236647 -1.4903495 1.0784067 1.6928077 -1.6655905 -0.30310243 -1.4779143 -0.0986328 2.2669022 0.8060225 1.6228919 -0.08694402 0.43805802 -1.6080276 -1.4881268 1.5076708 -2.523537 -0.60351974 1.5985451 1.9118491 0.30074766 2.8420162 2.8955197 1.6994084 -0.97928965 -2.4983358 1.383246 1.5878218 -0.67658067 -0.037170246 0.78207594 -0.5653833 -2.0219626 1.579907 2.7682478 1.1511025 2.202169 0.9205193 -1.5321714 0.40417367 1.5545474 1.2749724 0.8999293 1.0637262 -0.0026374683 1.974134 0.27158442 0.25813347 -0.9006236 -1.6124142 -0.041695848 2.1120408 -3.048522 -0.7155764 -0.40152583 -1.8885665 -2.509719 0.21239859 -2.2477255 -1.5416256 -0.607839 -1.1744882 0.30475116 1.9540626 0.1405316 0.5961699 -0.18121547 1.2575173 0.24404593 1.5699956 -0.57287055 -0.33345377 -3.350502 -2.3865886 0.3611555 -1.1324983 -1.8754889 0.94886327 1.602681 -0.6981983 -0.2540089 3.275456 1.053464 -0.5075802 1.5255507 -1.01692 2.0089781 2.124727 -3.4039168 1.0254143 -0.48350608 -1.2491518 -0.88725656 -2.7563608 0.097440846 -2.7189453 -1.2811273 0.23232616 0.45237702 2.1643157 1.2995751 0.36872506 -0.58613014 -0.8851955 2.0765734 1.7429576 -1.5236796 1.0964932 -0.54779196 -1.6201606 -2.718572 -3.529056 -2.0905912 -1.4879299 1.3321209 2.2400568 -3.1075516 -2.8135896 0.56270593 2.861744 0.63531643 -0.3297497 -1.5955713 3.6052542 -1.2539442 0.41968384 -3.0812585 1.3674384 -1.8986144 -0.3828175 1.5216813	Pyroglutamine(1+) is a primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of a pyroglutamine.
52940141	-2.9233074 11.421675 4.497268 -0.61193234 -0.6434939 -29.528118 1.5792432 -0.3551878 18.293089 6.750418 -2.030346 -7.120631 -14.541116 13.465902 8.490798 -4.0030346 8.196114 -11.903274 -35.07418 17.320242 -9.866247 -23.006 -15.665489 -7.1563396 -13.506555 4.1349463 2.980145 9.004126 2.7837448 -8.721919 2.8096395 -3.8409264 4.0709047 12.461018 25.543795 -0.554425 -6.075261 14.594562 1.7421427 1.6352506 -17.548132 5.5051274 -1.6888922 1.0391874 -2.1894686 -0.95287955 -1.1270416 7.1533704 -2.4280307 29.335686 12.595182 -4.5594625 15.770857 1.3498354 22.217411 1.9102169 -6.9509916 12.243532 -6.1287804 -1.0267463 6.4300833 -11.675138 -1.671517 8.589118 -8.475015 -0.3613462 5.985939 8.6098795 -2.007966 -11.467106 1.6021218 5.9762006 -13.667838 5.6432166 -0.09336734 -10.658526 -23.910704 16.912453 0.02988977 5.5962577 -12.129942 -10.365275 -5.496967 3.6376147 7.753306 -3.5941374 11.747863 3.5405238 10.773712 -5.175452 -1.6218213 -0.5545105 -2.030268 3.6040335 -2.8069773 -7.3781037 11.520828 4.959039 -0.64664537 -6.1779633 13.480939 -3.8461165 -19.963812 -0.348356 14.920719 6.1412306 -0.7101861 1.0662355 1.2496644 3.8263648 -9.903657 9.539017 6.2916613 -3.190466 21.875563 -13.576693 -4.9503636 6.1011124 16.279095 11.223001 15.418218 3.021674 -17.04726 -6.9624615 8.807129 -28.460903 23.400576 11.19654 -18.69043 10.437959 1.2949827 6.0485764 -17.482428 22.443138 32.22907 8.560517 8.2698765 -5.77116 20.308239 20.489317 -12.082903 -0.43132064 4.789536 5.109255 31.416899 -9.303851 -10.664245 20.938095 -17.402056 3.1741664 13.681809 4.9450893 -14.396608 4.4819474 -0.16963351 7.906312 27.492992 12.133467 25.394392 -6.5119233 -25.660872 3.0236206 -10.458266 0.19590963 8.55968 -4.7367206 40.806396 10.06105 -16.647873 -1.4884666 11.721951 15.909681 11.8814945 -2.309404 -3.929655 1.7302972 15.195676 17.020628 -2.33962 -1.2102791 -14.14287 3.635229 -15.542024 -1.2927023 0.8366647 -7.9249754 2.6095967 -10.281393 5.224525 -0.9280986 9.173409 8.043506 3.0117004 11.2665825 0.2682229 9.591767 3.2014604 0.8669559 2.797753 3.0299666 1.3342433 -3.3072944 7.8499627 20.486685 7.591448 -0.95935374 -3.005547 0.41146523 1.2449594 12.913251 2.8264918 -3.2024822 -11.38128 -6.180929 -7.4349294 10.942516 -3.44265 0.0012016036 6.1331186 -10.989102 -3.7010598 -4.7058926 -0.92980623 14.0700865 -6.542213 -15.844512 -13.140728 3.6555014 7.193728 4.5892797 2.2912261 5.4616156 6.07625 2.5048769 -3.7155757 0.57780385 16.463428 -1.7695625 -18.682758 -9.092585 -6.5227647 -4.5101895 -3.4782166 -1.4288923 13.132154 2.7463405 2.8712788 -8.564964 -4.0867558 -5.9452963 5.737942 5.773759 -10.662214 9.730504 9.957238 12.4883375 1.1390376 -21.944935 -8.098317 6.7905807 -11.841347 -7.6696606 3.2097492 -2.0254278 0.42941308 -5.85369 9.453536 6.5242023 13.238648 -0.8931647 2.5427191 0.61453015 1.1061801 3.0987256 21.430159 18.33803 0.19264396 -8.408128 9.2732115 8.780831 -0.39849183 -5.2454715 2.7128143 1.4732652 14.884845 -13.483843 -9.306345 -6.9563107 16.903727 5.751504 5.1351624 -7.8904595 25.359861 -2.1216679 5.0608697 -21.33692 -1.620741 -7.747839 11.033604 6.333744	Beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-) is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp.
16048612	3.2377777 19.043228 3.5524101 -7.578717 6.2281184 -28.733934 -0.816885 14.568796 5.910662 7.8134656 9.355773 -19.843372 -5.9787903 6.9055963 0.6444418 -8.127699 3.6121252 2.101978 -37.347717 14.44607 -18.29793 -21.18364 -12.036473 -21.83174 -13.320118 8.649866 2.1747077 18.970804 -9.487894 -15.721077 1.9834217 -7.798579 1.299682 17.011854 25.259024 9.541789 -5.8895073 26.93735 -3.5540402 7.024672 -13.096576 -2.7534692 -3.4295766 -5.64977 -22.040974 -0.6615511 -0.8221141 9.042068 -0.35043895 22.525274 21.539698 2.0742092 14.83275 10.938311 19.227299 -12.680638 -0.40207496 1.0364902 -7.400325 -8.755315 1.7496403 -20.261988 8.993842 23.736887 0.88979673 2.8269644 3.7798872 1.7079606 7.5169773 -5.7334385 2.0722294 4.3430715 -20.143864 14.813292 -3.655514 -1.9186559 -18.854658 19.820728 3.3211544 7.701631 -17.354555 -12.182254 -1.0997454 11.729245 4.0572157 -5.657306 17.460434 9.141142 25.787449 -12.906447 0.63277763 5.6050215 8.557428 2.7884772 -3.9656482 -1.8927811 12.288754 -1.8818619 8.252361 5.453926 14.501422 9.271797 -22.606623 -4.551407 -2.307274 6.693198 2.5271204 1.6147246 5.002036 22.960766 -17.221233 4.8083673 -10.989913 -2.7246394 17.51437 -7.342602 -4.479392 7.632362 19.24312 18.596897 24.48334 5.7880487 -28.407377 -5.007601 12.805311 -33.632145 29.996576 24.421982 -6.4317966 20.063747 19.578238 -2.6736352 -21.274105 22.839935 33.82554 -1.9474097 13.499454 3.1914334 33.64536 14.461204 -11.420252 -1.9238656 2.07839 13.826852 38.799656 -26.040806 -9.891833 32.621452 -23.282019 5.0518537 16.81922 2.937775 -27.878744 5.2847524 -7.7827315 10.968985 28.17408 25.78134 35.3988 -8.201843 -26.805721 3.19528 -24.596043 -12.025968 14.878084 -7.5559783 39.268288 17.799206 -18.996147 6.100358 12.629698 22.396399 9.772734 -3.2008097 -5.6531467 -3.050704 33.691414 17.031921 -13.428721 -15.217089 -4.879329 2.0824916 -16.1693 1.1452615 15.168183 1.2397995 -2.119397 -5.0575104 10.6947975 7.125823 14.404195 22.869648 0.40000343 2.0531425 -3.2420201 10.086553 5.944452 5.565021 1.6905552 2.4985425 -12.344871 -8.714684 12.364217 18.51636 11.06596 -5.454214 1.3478789 -2.4754276 6.040074 13.192787 1.0386825 -2.032762 0.7299304 -8.360734 -4.393298 6.926781 -11.630628 0.8934574 16.921587 -10.993392 -9.0727005 -0.058879707 -9.130456 12.81309 -29.840433 -8.196986 -15.804479 2.3358696 -4.625109 8.58484 1.5998306 9.283635 -5.3913445 -4.6797876 -2.2676961 -0.8654529 26.491135 -1.1579723 -16.465525 -5.487974 -0.33621728 -7.5120125 1.2390265 -7.1642594 16.278172 3.188907 3.7128341 -10.511047 -8.460565 5.8223534 15.791562 5.684387 -3.2850804 6.870971 3.3621519 6.268062 7.85406 -24.943203 -14.029416 -1.2095459 -3.136656 -12.844974 -1.2311412 -6.672061 9.621783 -4.171327 6.287715 -4.8043976 16.821487 -6.48599 -1.9745287 -2.8555925 4.625764 -0.4617763 20.174932 24.088764 -6.297232 -16.446802 12.306332 -0.0702179 -5.9947705 -8.351245 -6.77414 -0.41593686 19.696383 -6.5091696 -1.208622 -7.856988 17.101177 5.2552867 14.017211 -4.655127 25.946959 -7.2239914 6.6803718 -25.255173 0.9421207 -1.727079 11.154604 13.675015	UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine is an UDP-amino sugar. It has a role as an Escherichia coli metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine(2-).
22846589	-1.2572923 0.85136163 -1.8065611 -0.7172776 -2.035592 -2.9246197 0.2503551 0.081145264 -2.0260227 2.249685 0.4559166 -4.1129775 0.52298427 -0.54275674 0.27896327 -0.33105454 0.37581947 -2.0111043 -4.402929 2.1713328 -2.4428558 -2.106552 -0.73774034 -3.619318 -1.5346481 -0.56351626 0.7132927 3.350339 -1.8362978 -3.15297 -0.8920434 -1.0403327 -0.5410217 2.7075539 2.1986556 1.9782627 -1.7380173 1.5022274 0.10228516 2.7978363 -1.17629 0.656633 -1.0873173 0.5595126 -3.3290386 -0.6640662 1.4044411 -0.27495837 -0.63863146 2.3441389 2.4568548 0.62104577 1.2066478 1.2844285 1.9212818 0.2737654 -0.32887822 0.06699526 -0.3219061 -1.6612183 0.33306262 -3.456113 1.9753456 3.0483115 -2.4285173 1.9520669 2.184274 1.2330383 -0.33940387 0.5435214 1.1001608 3.4061985 -4.1870627 -0.49040172 -1.6418848 -1.7666683 -3.149217 0.58049506 1.0644184 2.734593 -1.8295374 -1.0372531 -1.585572 3.152645 1.3733646 -2.7723494 -0.23112924 0.23057608 2.9385173 -0.4103442 -0.864427 0.07674585 -0.42220768 1.7694002 -0.5177507 1.3166622 0.3543108 -1.0980306 -1.299438 0.23404224 1.4372857 -0.4182251 -1.9121747 -1.4436468 1.0094821 -0.6823096 -1.7134893 0.7897547 -1.1119787 2.0313735 -1.3980318 -0.69823366 -3.4847069 -0.55502105 -0.2591487 -1.0384398 1.0394406 2.016159 0.43936685 2.4556823 0.19710092 0.17159013 -0.7624524 -0.5093755 -0.20753847 -1.6991143 3.6982636 4.08885 -1.0058004 1.0401943 3.2974594 -0.6930211 -3.2466092 2.2691476 0.9282124 -1.491991 -0.66690326 -0.15821421 5.263383 0.54518926 -2.4396102 -0.17441845 -0.98976415 2.4048617 4.3185163 -3.9871218 -1.6381768 1.864784 -2.0266347 0.57736397 -0.18316294 -1.7708796 -3.1684077 1.3669395 0.7912177 -0.51175237 2.114599 1.7720529 2.4705825 -1.3386474 -3.0499372 0.73470896 -0.71175456 -1.4275217 0.34222645 -2.1289515 4.6248074 2.175512 -1.3525937 -0.5419732 -1.0608456 2.6664248 1.5434918 1.2335312 -0.36372447 -0.8960597 3.560247 3.4179144 -3.1024225 -3.8540685 1.975585 -0.8919314 -2.0479586 -0.08854358 1.8275927 1.0263112 -2.8189514 0.83560216 0.99534315 2.1787531 3.4590173 2.9981344 1.5120139 -1.1971194 -1.2514459 0.51067865 2.314254 1.1266519 1.4813873 -0.57899415 -1.6673218 -1.0039601 1.2282715 2.4348845 -0.4892328 -0.81960833 1.4394693 -0.7199049 2.0327232 1.1754463 0.3202968 0.2432784 0.3721435 -0.33204773 1.8196297 0.83995616 -1.6220714 0.042873517 1.644902 -0.15882578 -0.44150668 0.5627867 -1.0110426 0.9759546 -4.7913427 1.3741677 -0.37539902 1.2873826 -2.2653236 1.5370097 1.1723349 1.8676255 -1.9410079 -0.8733402 1.0119562 -0.051613852 0.051261246 -0.48459327 -1.7424614 -1.1474609 -0.35880584 -0.011323199 0.91770893 0.009640073 0.6186984 -1.0193464 -0.106003985 -0.64326125 -1.884055 0.3777499 2.5720873 1.5069835 -0.39180815 1.6631429 -0.9333135 0.24115804 1.6686794 -1.5608695 -0.14548613 0.4882006 0.31156424 -2.3729005 -1.6979687 -1.0081385 -0.7883614 1.1686312 1.1421107 0.7981913 1.6329037 -0.40463528 -1.3299892 -1.1848488 0.4155268 2.8948476 2.0882215 -1.0005424 0.06528163 0.59378237 -0.31017825 -1.3649235 -3.4717562 0.48430637 -0.29885677 0.24431455 2.5104003 -0.9536094 0.47263384 0.46177804 1.3379741 0.72101563 3.1766605 -0.8047384 1.8191152 -3.0043204 -0.38216123 -3.213443 -0.062054396 0.7316829 1.8553317 1.0525883	(2E)-2-(hydroxyimino)isohexanoic acid is a monocarboxylic acid that is 4-methylpentanoic acid in which both methylene hydrogens at positions 2 have been replaced by a hydroxyimino (the E-geoisomer). It is a ketoxime and a monocarboxylic acid. It derives from an isocaproic acid.
10373084	4.034337 11.534849 6.0356436 -14.359053 4.5743475 -17.24184 -5.4015946 9.760089 -6.322306 7.4014993 10.764113 -16.554548 -1.6480384 -2.8781157 -0.6140115 -8.134353 -0.893491 7.1722164 -27.365137 3.1078992 -12.702338 -13.177705 -3.8536716 -26.088936 -9.081616 16.1504 2.8877342 16.599949 -10.130591 -12.044328 3.7787502 -9.9374895 -0.562349 14.350844 20.072792 11.472536 -11.311212 28.775555 -3.8508782 13.333792 -8.727178 -17.142727 -1.9260883 -2.5233138 -19.003881 -0.15117519 -5.4371634 9.112212 -1.9512655 20.974707 15.612816 6.947388 14.955239 9.654313 14.9468355 -12.979982 1.9293834 2.5786395 0.6487227 -7.307337 -2.138942 -23.361134 3.453758 24.658157 9.580405 0.5132964 0.29683906 -1.2867608 4.593751 -8.2138195 -0.14050476 -1.790378 -11.536414 12.502811 -3.9716082 -0.76819855 -8.371616 15.095783 1.0794439 3.757801 -16.514418 -6.110091 -0.06306705 14.945737 5.9905705 -1.780704 9.937579 6.240122 25.336123 -12.759382 5.1225433 11.145142 10.223792 -2.1504629 1.6734061 -3.4514909 5.244835 2.0002174 9.015036 13.666659 13.905668 8.933835 -14.299158 -1.3415239 -10.926403 11.295036 2.4492524 5.550999 7.613168 17.913118 -12.326756 12.189572 -12.899184 -4.9447246 8.801455 -6.170306 -6.887397 10.075451 15.743348 21.130386 25.939793 8.747184 -17.358545 -1.7624102 10.694275 -35.334923 19.054787 23.446478 -3.5295823 14.837554 20.79006 -10.989999 -10.960853 13.4249325 21.28419 -4.3579307 10.612598 3.1496172 29.994516 3.340989 -15.304918 2.6220748 4.3561153 11.010648 29.331263 -30.599957 -13.12238 26.339987 -20.882166 2.8567297 10.194056 0.58274364 -15.558782 7.7829533 -10.898953 9.100785 16.854084 23.182974 34.721783 -3.4951515 -24.982601 5.3260746 -13.247683 -14.736229 17.668736 2.4502788 22.182396 19.434105 -11.460542 13.612914 9.809008 21.759974 -0.21437289 -0.70929056 -6.3996153 -0.5759138 30.847692 14.618457 -24.95323 -25.849823 -2.5503018 4.17823 -13.493161 3.3842432 14.603163 7.625928 -1.8231283 -3.5121446 11.444955 16.768766 7.545492 25.460236 -5.1995506 0.48225534 -0.2102643 6.3726482 2.074166 13.444308 11.480403 3.1951046 -10.712205 -2.109423 8.460652 11.023963 5.702869 -15.401425 -0.38663498 0.20862238 0.49323177 3.3386896 -6.434599 -2.686438 7.1634192 -19.062258 -1.9840739 2.5056944 -13.616698 -3.2483425 17.65077 -10.285051 -7.2394857 10.680441 -8.887181 12.100406 -34.410378 0.56512773 -14.225902 0.8446831 -10.510293 16.698042 -0.2769735 3.7239113 -8.996314 -7.485761 0.9132699 -0.15927094 24.791569 1.1165128 -14.363178 -0.87006694 -3.476468 -8.117733 6.3752627 -6.256096 11.209651 9.0946865 4.103199 -8.729849 -8.490888 14.842449 12.39802 -0.08717121 -4.1853676 7.386062 6.451965 -3.420416 12.055335 -19.04214 -16.487783 -6.7762423 0.81660634 -12.884852 -0.708274 -8.444205 11.431924 -2.4348853 5.9483256 -10.050541 18.633554 -7.16425 -9.882847 -7.078214 1.3649572 4.405613 7.584713 27.78901 -7.923873 -9.309248 17.260735 -5.1316867 -8.933014 -2.3773594 -4.607244 -3.1566 21.675858 5.285181 -0.40265477 -2.728582 17.499903 13.050145 16.963554 2.6594095 18.847242 -1.4689989 8.510185 -18.161806 9.146852 -1.8702472 11.258083 10.238273	Beta-D-glucosyl-N-(docosanoyl)sphingosine is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
3249988	0.17580274 3.629192 -1.1895456 -3.5698109 1.2464087 -6.1715693 -3.3560104 3.7926726 -2.957061 2.5034027 3.2695749 -3.711178 0.8763251 -0.20872366 0.76638603 -3.0176485 1.0214007 0.140807 -5.3468876 2.6967568 -4.2524867 -3.3875225 -1.7881721 -5.522571 0.48074704 0.99667764 1.448559 3.7150383 -1.7150548 -4.935734 -1.5344048 -2.7083313 1.9406177 3.7268605 0.4015785 3.5908546 1.5759803 3.5049856 0.63363487 3.5852985 -2.9332721 1.1879382 1.125809 -1.1247962 -3.3368385 -0.5218563 3.3083706 -1.7545904 -1.9858081 2.2186089 4.9700723 0.9046633 2.5412471 2.9261787 0.6378682 -1.1892297 0.23307447 -3.5561712 -2.5923877 -0.9512262 0.98897123 -0.5437225 1.0879438 0.07940026 -1.9009827 1.7728444 1.1973968 0.20897532 -0.3971461 1.6513954 1.6319877 1.8668389 -3.2132044 0.52149117 -2.7090588 -0.73395807 -3.189555 0.7375201 2.7368586 4.0086355 -0.51032096 -4.9757047 -0.9208649 0.8602196 0.2856301 -1.9044422 -0.6455146 1.3750005 2.1683464 -0.17396078 -1.4128573 -1.7353679 -0.8374189 2.4263062 -0.22108087 0.1005408 1.5548168 -2.2451699 -3.9247625 -0.62081873 -0.20090568 -0.905044 -3.3654017 -2.030471 0.91910905 -0.27771044 -0.08337294 -3.2779937 1.1336712 1.7681221 -3.0995047 -2.2764072 -3.234642 -0.46327043 4.5071588 -1.6787554 3.847453 0.91416883 0.058818385 3.533166 2.1815507 -2.6945863 -2.887155 -1.1456504 3.0688295 -2.9279206 3.9683032 4.3685665 -0.004487425 2.0332205 4.514796 0.89448994 -4.011918 2.5076544 3.1510265 0.8992812 -1.5178832 -2.4718397 4.0871673 2.0128582 0.22374803 -1.6156298 0.6416645 3.2053683 5.7592344 -4.351802 -0.43446457 2.9627047 -3.9469223 1.061735 5.176268 -2.2159908 -4.8683014 0.053394243 -1.18685 0.016436981 4.026494 0.57277596 1.5906193 -3.6269088 -3.2037706 -1.0541981 -1.8696828 -2.7933943 3.5139692 -4.419857 6.292699 2.8355672 -3.622558 -1.410456 -0.8828242 -1.1036072 3.9543023 0.57876205 2.3174167 -1.7639945 3.6903403 1.6355417 -2.3408058 -2.402442 5.6802278 -0.88104695 -2.9530454 -0.17649095 2.674727 1.2390085 -3.848629 1.0287402 0.56252253 1.769464 5.8539906 0.13307679 -0.27981484 -0.53790414 -5.2357173 -0.24509089 2.8712142 1.1415249 0.06815234 -2.0954242 -3.031942 -5.5515146 1.027744 3.2150004 -0.18428044 0.32241035 2.3592236 0.29676336 4.6837516 2.724519 -1.1704253 3.678954 1.0901668 0.17078897 3.4200468 1.0438455 -3.3752153 0.50854087 0.06234687 -1.0996714 1.5001976 -3.0301101 -5.2386656 0.39601952 -4.5502267 0.53188634 3.0014117 -0.46308678 -1.376031 -1.1927513 0.13924581 4.7234406 -2.2605894 -1.8043957 -0.052348524 1.5419724 0.8401209 -0.7566144 1.4451408 0.09831298 2.6192956 -1.195604 -2.0312965 0.53199124 -0.46665555 -3.4223614 2.1675713 0.7929914 -2.504957 1.9526359 4.2940545 3.4324226 1.3274676 0.9626858 -3.1927469 0.9259996 3.399349 -2.3995 0.75793517 -4.3766847 0.8914771 -3.1050475 -1.767092 1.41504 -2.2766666 -0.22163993 -0.5494254 2.1044166 1.8232865 1.0839901 -0.587869 1.1960968 3.4426825 4.794336 5.5286026 -3.5339136 1.8920051 1.7565328 -1.3077502 0.6761921 -3.8553529 -3.1688428 -0.92488706 2.4463503 2.5207858 -2.1088004 2.7023878 -0.25028083 1.8397202 -2.5298178 5.1669936 -0.08140869 3.9083695 -1.758662 -0.040924236 -4.3951926 1.3648583 0.7128409 2.2581494 2.858058	P-aminohippurate is a hippurate that is the conjugate base of p-aminohippuric acid, arising from deprotonation of the carboxy group. It is a conjugate base of a p-aminohippuric acid.
440078	-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847	1D-1-O-methyl-myo-inositol is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has a role as a plant metabolite.
74215	-2.326754 3.9185624 -4.9306154 -2.0382557 0.70971245 -6.8910522 -6.726045 1.988663 -5.394548 4.211242 4.2424707 -7.5634327 1.9435096 5.480246 4.5997066 -0.07292107 3.0047357 -0.27481988 -10.137987 4.5713463 -3.5634885 -1.8574281 1.2024807 -6.2749715 1.583125 -2.4043033 -1.0891039 4.921827 -3.2924867 -5.875985 -2.4760053 -0.33941957 2.1846492 2.6234233 -1.9269949 4.4764233 1.4854186 1.7458186 0.8798071 1.4822108 -3.5990167 3.7000384 0.20706332 -1.9764416 -2.162308 -2.3781686 6.780153 -3.9293845 -3.3175187 3.5667 6.271131 1.409157 1.5485868 2.7228248 -0.17510638 -1.288172 -5.856806 -3.949899 -3.5851247 0.40227333 1.1963886 -1.769986 -0.2516461 0.59934926 -1.9713404 2.7793825 0.013143726 1.4466074 -2.6366644 3.1522877 2.1065698 1.1513189 -2.8783114 1.6179671 -2.1512098 -2.9515603 -4.9501014 3.3667278 6.881364 7.5811996 1.8783863 -5.5029345 -0.6813579 2.0618165 -2.6775343 -2.0003533 1.0107516 -0.9023573 6.144027 -1.0795807 -0.014586557 -5.3626533 -1.9472578 1.9818268 1.4862547 1.0199643 1.924621 -2.9081144 -6.438238 -0.07775681 -3.137399 -2.0842562 -5.784476 -2.5655727 5.911509 -0.12544805 0.46127468 -4.0931106 1.4159026 0.7883609 -3.9690838 -1.4877369 -4.648617 -2.1327627 5.448741 -3.204021 4.636505 0.8734495 -0.2164249 4.80404 0.78659254 -2.2558339 -3.9296055 -3.2681475 7.5515304 -2.8858864 2.6287243 7.180251 1.155832 1.8488734 4.0593376 1.1113892 -5.872776 1.6158339 2.7142854 0.63890207 -3.3018816 -6.971903 1.7714689 4.0160074 -2.7855942 -0.81486404 -0.46058357 1.9460143 10.879312 -5.5777225 -2.4246898 1.605513 -6.1877146 1.1692735 8.349038 -6.0331645 -8.410808 0.99156404 -0.48793018 0.47763336 3.708645 0.20654881 0.8204708 -5.2447276 -1.5934393 -1.6736724 -3.1593075 -0.5810527 6.229354 -2.6157079 10.177262 3.0682871 -3.230957 -5.0172853 0.61983174 -0.8232486 6.5095797 -0.117083825 3.4834 -1.5565525 6.451314 0.23334467 -6.420254 -0.83852524 7.4418077 -0.717258 -5.343148 -2.2274299 3.4068735 1.6889187 -7.010067 1.5562266 -1.4828492 0.1028006 7.9247575 -1.9298227 0.81785417 -1.8323221 -7.2632732 -1.3765256 3.4928782 0.24483177 -0.4652822 -2.9050555 -1.264067 -10.37829 0.7648712 2.8625576 1.6472287 0.5805621 2.183706 -2.6497803 8.07737 3.1037152 -2.7265062 8.116705 2.2677855 1.676615 4.9790273 2.0192723 -3.1041005 2.9361267 0.66416144 -4.738765 0.24721396 -8.1877575 -5.273492 -2.2379353 -7.3590465 1.7696018 6.3659883 -1.871729 0.86157125 -3.0505476 2.7053385 8.90398 0.509886 -1.2103148 -3.1041658 1.7024653 -4.105359 -0.038145944 0.5795857 -2.0350125 0.8210867 -5.455997 -2.1084988 1.6300501 -1.3433757 -4.0329366 4.4836206 -1.0338484 -2.4766698 4.3680468 1.0912223 5.716517 2.6153286 -0.6495956 -4.8439016 0.8841782 2.71255 -4.749816 1.1653289 -4.6478834 -0.3166198 -3.574643 -5.2345343 1.9287453 -7.218976 -1.7572957 -1.75992 2.451527 -0.08072387 4.114076 0.88529575 -0.9981685 0.6569721 9.860245 7.7707067 -5.122132 3.1082888 5.648082 1.4464009 0.4116734 -6.5115695 -8.09857 -3.0805638 5.0130854 4.7281504 -3.8132503 6.396306 -0.9166591 2.7457566 0.25980142 1.433947 -0.5202284 5.7493095 -1.9866273 1.7068052 -3.3646321 2.4077044 0.991433 2.6396298 3.9658036	2-(4-hydroxyphenylazo)benzoic acid is an azo compound that is azobenzene in which one phenyl group is substituted at position 4 by a hydroxy group, while the other phenyl group is substituted at position 2 by a carboxy group. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. It has a role as a MALDI matrix material. It is an azo compound, a member of phenols and a monocarboxylic acid. It derives from an azobenzene.
91847827	-3.4191427 8.525084 4.7530046 -5.1311316 -2.3835864 -16.677786 -1.1956928 -0.16462728 4.238909 2.2367458 3.7209225 -6.518236 -6.88286 4.2201753 1.3915694 -1.1340503 1.829107 -5.59603 -18.972319 8.382803 -7.228265 -10.967654 -6.780109 -5.876263 -6.2472157 2.2014813 3.234273 5.031751 0.6751786 -7.016735 3.3352728 -4.569202 -0.24967787 6.982466 12.415044 3.6260936 -4.1009016 7.8972015 -0.022667408 2.0774937 -6.6573405 0.07075584 -2.6612582 -1.2360985 -4.055871 0.14351219 -0.6724742 7.053785 -1.4168268 15.72892 7.1069922 -0.08105753 6.571898 1.1897017 10.215258 -0.1933418 1.3338546 7.442263 -3.0234716 -3.4220395 1.3268589 -7.6109877 6.0109024 6.4431863 -5.280221 1.2005446 5.682334 1.9361107 -1.694362 -3.271402 0.4871855 6.115132 -6.9991946 2.0988781 -3.2556093 -2.9144704 -10.796445 7.202839 -0.5197801 3.6159263 -8.322851 -5.4200916 -2.7358334 4.0186877 5.1799164 -4.1992064 7.403572 4.358414 10.024209 -1.2230226 -1.0322764 -2.9130285 -1.0065558 2.7088432 0.8896161 0.88790816 3.5359132 4.0668225 -1.7541816 -0.72216195 7.692737 0.30542454 -8.967368 -3.8311243 3.7220604 -1.083301 -3.9146583 5.6576867 0.8928762 2.782931 -5.8568745 -0.90813154 -0.9192539 -2.6155508 9.871911 -7.2379227 -4.8263836 5.868411 6.6257834 7.157997 6.5452266 4.185621 -9.975037 -1.4185104 3.8316038 -12.2718935 12.086466 10.628181 -8.284924 5.2714767 2.5026507 5.3278084 -9.382086 10.871049 14.957917 0.6251002 0.81192464 -2.1752286 16.384623 6.473432 -7.037449 -1.147714 3.4731402 5.6867332 17.47717 -10.319674 -4.5758004 11.432979 -9.28451 1.4506944 5.7023964 2.3391654 -10.618868 4.5010324 1.2762426 3.6875095 11.938885 7.9764814 14.975021 -4.391771 -12.837289 0.121230945 -5.4862914 -4.4611278 4.338845 -1.1449995 20.04249 3.5170436 -6.132092 3.6708052 4.2438016 10.114517 5.5614243 -2.7849045 -3.8143651 0.32683522 14.271256 13.082325 -5.8556023 -7.4978538 -5.9204397 -0.3346133 -8.451762 3.6076865 2.8582458 -1.1137899 2.644176 -3.5783675 4.7500463 2.1889336 6.645667 6.337492 1.3950061 1.2719792 1.2000945 4.741086 3.1697981 2.7888374 1.9396316 0.017189853 0.37968093 0.78361475 4.978312 8.660697 4.9411836 -1.3174181 -2.0776803 0.7797011 1.3545887 4.509832 3.9616327 -2.3454795 -4.7131395 -1.7375879 -4.0371013 7.3110747 -3.6307468 1.164244 6.4496107 -4.304964 -1.8264347 1.0375131 -0.62363726 7.9188943 -6.005583 -4.496459 -6.7502785 4.2026596 -1.2455381 6.167166 0.9821847 2.0304103 -1.3368568 1.0743637 1.2313298 -2.090834 6.9564457 1.2669573 -11.010074 -3.7970517 -0.918286 -1.460283 0.5654355 -3.3627284 9.651498 2.2248154 -2.2905452 -4.5168376 -3.312529 1.5047423 5.0282874 3.8547604 -2.155956 5.054591 4.722713 0.9951885 2.1859128 -8.958794 -3.6391072 3.8766086 -2.165445 -5.608799 2.1886144 -0.62008935 1.8776188 -1.1486979 5.4254584 3.127473 8.268394 -4.6321144 0.49309927 -0.19990504 -2.3980348 0.46217185 12.905854 12.437273 -1.607432 -5.6192884 4.0275955 3.7086284 -1.0768361 0.059203148 1.6895713 1.5260482 11.190354 -4.6662416 -4.3796406 -0.7946662 9.931774 3.3940868 6.050082 -3.6979175 14.102398 -6.5235453 1.3169746 -12.919045 -3.9287915 -1.4601408 7.426286 3.721327	2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucitol is an amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol. It is an amino disaccharide, a member of acetamides and a beta-D-galactoside.
10553647	1.9781038 7.177816 0.3168065 -6.333499 -6.802685 -10.981942 -5.5953264 -0.3557217 0.026841514 7.529724 11.0206785 -4.735473 0.7459311 7.6964703 4.19735 -2.9993923 10.485329 -2.1133132 -20.509684 6.875004 -3.1234434 -15.245651 -9.519299 -5.0009737 -10.724236 1.4968826 3.4080548 16.922693 -1.1025559 -10.185717 3.1222308 -3.8241477 -2.040501 8.183461 18.784624 1.6012003 -1.4711956 7.9806695 -0.96687156 -2.1301398 -3.6706204 4.661022 4.301434 -5.0518775 -4.7278233 -3.0758128 -0.7761383 1.1365561 -1.2133554 9.740878 9.826096 -4.3479934 6.1817164 1.7093551 6.445065 4.1910963 -5.697234 7.515921 -2.2271006 -3.320866 4.8625236 -5.0350738 0.0016368702 15.802153 -5.9895177 0.8220993 6.9633284 5.12226 5.135279 -8.848677 -0.6396462 4.8441954 -14.858004 1.8838809 0.047894157 -1.7618762 -13.319723 12.084918 3.4764452 6.617913 -11.233718 -1.277058 -0.5872212 10.462899 4.0318284 -7.4575396 1.3524742 -5.787316 12.89128 -6.2056427 0.7545817 1.3764439 0.9161478 3.207183 -5.427389 2.7642372 3.048645 1.530964 -1.7359498 -3.7827373 9.109618 -7.3730025 -9.437175 -1.5713315 6.658542 6.0968227 -3.367973 -6.245344 -1.9446065 9.558184 -7.5947876 1.1792169 -4.6890006 -4.666465 10.409084 -6.661457 -4.1290765 5.944931 7.5777063 10.601574 4.8430505 2.6102529 0.13245225 0.09739437 9.672618 -20.666628 16.192623 9.708278 -8.083362 10.0609455 3.2135699 0.16661564 -15.553229 11.53334 15.406074 0.057953104 2.9716084 0.4602735 16.391811 11.460365 -1.1783514 -0.67878556 -0.4350439 4.9639277 8.2724285 -13.906982 -8.028893 11.777414 -10.146591 -3.5943122 -2.8978608 1.1895018 -11.960482 5.8856945 2.7799191 -2.2262626 6.6679573 8.050594 13.700176 -9.377167 -13.284005 3.3379633 -2.9269395 -6.599031 -0.0814232 -0.76756763 17.528757 12.195679 -11.819378 -1.2610568 2.4595585 14.436 0.9897656 2.7227228 -7.075191 -2.4506648 8.474452 9.180195 -4.417973 -2.560209 -5.1225476 0.0795205 -13.415959 1.6948223 2.940934 -0.032183044 -7.1654315 -0.25857374 2.0632565 1.3660673 7.4761057 8.000043 4.260259 -1.8706933 7.79595 2.9476922 10.216843 -1.5092968 5.565746 5.3121977 2.4331727 2.1066678 3.558535 10.31331 3.4591415 -1.7519966 4.157335 -3.4141927 3.5999649 1.640975 1.3445702 -1.9243786 -0.5012962 -9.78635 1.6229061 4.0676794 2.4418173 -2.2139027 1.7023265 1.7642887 1.8923613 0.6400429 -4.554564 4.6369314 -7.04164 -0.5742163 -8.072735 2.807812 0.21680915 7.604741 1.9075181 2.6716518 1.9510293 -1.9021996 0.8159292 -1.5671469 3.4652228 -2.327391 -11.956014 -11.112419 -2.854743 0.20621072 -4.2497883 -2.7592206 0.93653005 0.8943932 -2.4367194 -1.6380312 -5.9046106 -2.665944 6.498925 2.471366 -2.1746838 7.0344934 2.5148618 2.9204462 6.056012 -5.5833263 -3.3792713 0.44363558 -6.282239 -3.758776 -4.87575 -1.9940907 -2.343078 1.1195108 6.5737114 2.3458552 8.214733 -3.0751536 -1.5679954 -5.834918 -0.33468685 4.429483 6.534767 4.9946237 -0.72782177 2.8023775 1.1443548 0.2054667 -12.848078 2.6687539 -1.4316765 6.612464 2.8574362 -3.5344396 -8.581341 -2.4263754 11.446667 6.605931 5.3448353 -4.733643 13.90082 -1.5731169 -2.571549 -13.643298 0.84722084 -2.376855 3.0128198 5.5229697	FR901464 is a spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a monocarboxylic acid amide and a spiro-epoxide.
56927959	8.129302 21.208984 2.8113506 -2.5477355 5.728477 -28.116657 -6.084274 14.070648 14.176652 10.578219 10.732626 -15.933183 -8.009144 15.392191 5.710709 -7.4961257 5.5578 -3.9480503 -32.182766 14.273398 -16.19378 -16.202961 -23.09654 -6.4507303 -16.047567 3.1939595 -3.0778053 13.023003 -2.32726 -13.502041 1.3028244 1.1453094 4.195244 9.276921 22.833263 -0.3218742 1.291537 13.824413 2.5946734 -3.1679964 -17.429089 6.0309644 -2.0571833 -5.5450664 -11.664916 1.4065943 5.832594 0.11373561 -3.6802301 8.117338 19.41637 -7.2558455 11.426668 6.720526 17.245089 -4.8683367 -4.0116525 -2.962323 -13.296587 -8.288772 6.4251237 -9.057516 3.9560857 8.01292 -6.1967525 2.431637 5.25696 4.361037 3.2134976 -1.5023924 1.8145524 5.1492786 -16.30709 3.9876864 -0.505962 -0.948614 -18.685762 12.914378 3.927606 7.522528 -6.380647 -12.37887 -2.612842 5.1300983 0.1641654 -1.8218329 16.903679 6.0421133 12.7643795 -9.797903 -3.8523054 -2.9018695 2.5709932 -1.3337733 -9.641184 -0.8012465 13.777912 -2.9523578 2.5912178 -2.6793497 10.0368185 2.6464565 -17.82451 0.3279874 5.619795 -2.6652923 5.903537 -4.819535 4.3087797 14.880136 -12.526348 0.22274372 -1.5900395 -2.1789522 24.02875 -3.8429074 -1.0111226 -1.7563534 19.249449 10.233921 17.620497 -2.6648805 -27.933819 0.26834777 11.562916 -22.416801 28.688768 13.973856 -4.466286 16.573961 7.1390185 5.065325 -18.326313 18.826363 30.233496 5.456364 14.068103 -1.1388552 21.06153 18.25747 1.4989218 -4.393439 3.9877474 10.56105 25.462936 -11.00684 -5.190613 28.114096 -20.105206 2.9157817 16.722467 3.5389688 -24.105497 -3.3760116 -1.8673522 6.510094 22.435835 17.718351 19.0613 -7.9280095 -13.431417 0.91539073 -21.352104 -5.773178 5.625861 -15.481042 34.40871 8.113674 -14.499854 -3.4286504 7.942842 7.1648436 15.477032 -8.690408 0.40617624 -3.9024606 13.893386 6.630019 9.754712 3.0813909 -6.286927 2.945485 -7.2173696 -8.4010935 8.896906 -5.7376075 1.5270685 -7.0433598 1.2841474 -5.4315124 16.257671 8.062451 2.7874193 1.3244468 -9.489087 5.793858 1.1814672 -6.381915 -4.932409 -0.073149696 -4.5149016 -9.933061 10.123016 18.416595 9.524709 6.626296 2.231354 -4.934237 10.939441 16.32185 2.8437028 1.1955951 -5.740233 6.158359 -4.820686 11.025529 2.7505257 6.2999587 9.327595 -3.8777497 -2.6631238 -17.997654 -7.0588255 5.7676067 -8.743829 -14.696528 -6.284311 -7.921231 4.019748 -4.4920287 -1.8479567 9.029246 1.8235327 -0.47835958 -1.7713906 1.8839188 17.617739 -4.33969 -4.2179713 -6.985313 1.7359815 -7.885209 -7.0246773 -2.9021404 10.570677 -2.0966632 2.7854362 -4.1144857 0.3265447 -5.9066014 8.818907 6.90117 3.8211017 2.4551744 3.7214074 16.19103 -1.3708943 -22.325878 -6.458374 -3.108991 -6.6845207 -5.067649 0.70457387 0.3632546 3.1738608 -6.721937 2.0073376 5.1973505 4.6716065 -0.32418177 0.093991116 8.172048 10.868052 -4.2471046 22.879345 7.6391697 4.6906695 -14.372213 -0.0007951483 6.0604544 6.656044 -12.490446 -6.254709 -1.737928 8.162466 -16.535143 -2.9348378 -11.416258 5.9230504 -5.2152867 8.38218 -2.6534557 15.817501 -6.2656107 5.970381 -14.324912 -6.1204906 3.3586133 3.5189552 9.368553	(S)-NADPHX(4-) is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. It derives from a NADPH(4-). It is a conjugate base of a (S)-NADPHX.
71464594	3.7220564 8.603886 2.357766 -8.078592 0.093960196 -8.889029 -7.625947 0.86382407 -13.218123 8.840724 17.249348 -9.407307 5.532566 4.2802944 2.0610166 -5.427263 3.692036 7.022501 -17.51175 3.6737807 -2.0691965 -4.344748 1.4923031 -10.591554 -7.422261 8.033825 1.6056584 16.55201 -5.567128 -10.425846 -0.47971225 -10.081867 -6.07126 4.9546666 16.619518 10.371149 -1.6933391 15.581977 1.0380375 10.132458 0.067854956 -11.960765 -4.137369 -2.3155203 -13.65666 3.8845298 1.4974852 1.115972 -3.2641797 5.0039096 12.719635 6.002442 11.284779 5.4700217 6.6581883 -7.967395 -0.25703558 0.894104 -1.1059725 -6.2716556 0.9207232 -13.120941 0.3889006 15.1105 2.824892 3.1274655 3.5981777 -0.13119286 7.2720304 -13.746547 4.4139285 -0.39935133 -6.9395905 3.383255 -1.4640467 4.932039 -6.81792 9.588282 5.2934313 5.8704247 -5.3127885 0.9360751 1.5228812 13.571625 3.9486468 -1.5708348 -0.3070881 1.1087371 13.488994 -9.249831 0.58446544 4.240283 11.016174 -3.401326 -4.599779 0.5582155 1.3246971 1.955766 2.724021 5.2741065 6.081367 0.8864212 -5.6864066 -1.7953156 -14.021007 6.2971163 -1.4153109 -2.350478 6.936375 12.120352 -8.3687935 0.6896093 -16.58111 -5.9050074 0.9808637 7.148551 -8.023107 10.192857 8.159528 10.344481 19.174837 -1.352009 3.1060672 0.91751534 10.802213 -28.401007 15.186196 21.062838 -5.546965 14.3967495 13.709328 -11.087226 -6.9302773 3.62567 10.083187 -3.2515447 5.0272393 -0.1290436 17.504333 5.2928934 -5.6810493 0.83427227 3.7157638 5.9411874 14.0333805 -19.831758 -2.6773462 13.281529 -10.328433 -1.551093 0.17504689 -2.5957081 -17.04086 2.6835985 -4.3247886 3.8986697 0.56191194 11.714078 20.478085 -4.2326775 -13.964743 10.233841 -2.6399543 -8.993888 12.537702 -0.8354675 2.7298563 15.52694 -3.87688 9.10324 2.9996586 11.786249 -0.19883174 7.8381133 0.72428536 2.9622998 19.114637 4.3140116 -10.39448 -9.446747 2.8481636 4.1066537 -6.635529 -3.7138493 10.247345 2.6207554 -9.924763 0.9471391 5.433399 10.293505 7.1099114 17.45702 1.5223473 -3.35934 2.5189629 5.6305933 7.596163 7.566198 7.6679144 3.329361 -2.6072822 1.492471 3.2325726 -0.5931646 6.4871473 -5.4911137 2.4519804 -5.933093 5.4626613 -1.2715514 -6.2583985 2.8078148 8.215064 -11.102814 3.222829 -3.0083876 0.31247562 -7.3733597 9.412545 -5.020798 -4.5916605 13.5475235 -8.753585 4.289193 -21.900223 4.617535 -10.595063 -1.6915452 -6.1282587 6.598629 9.996782 4.3082867 -3.1649113 -9.822674 6.982461 1.7805135 15.096156 -4.086479 -11.475265 -6.4577923 -3.074734 -0.19394952 3.19044 -3.818787 0.6049817 4.8558617 -3.253212 2.0893362 -5.503929 14.248746 10.795879 5.3165317 -1.8987532 2.040231 5.1107626 -5.828762 13.227512 -2.9249709 -10.626502 -8.27249 7.9894934 -7.737525 -4.013994 -6.8504887 6.1608624 3.8272169 7.7192826 -6.368883 12.120842 -3.2481775 -8.491111 -2.338098 3.2243893 6.570647 -0.2493936 15.542531 -0.5156095 1.0733174 8.713091 -9.038039 -9.072527 6.7187138 -5.0690627 3.279239 9.321208 10.990479 4.6177864 -7.597233 7.396292 6.820107 9.865474 4.579041 7.431831 -3.7278879 6.302237 -5.9099927 1.0571445 4.361333 2.8568976 3.8035076	O-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]carnitine is an O-acylcarnitine having (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl as the acyl substituent. It has a role as a mouse metabolite. It derives from a carnitine.
24884197	0.6623479 -0.21310167 -0.26223606 -0.9714532 1.7088457 -1.5293846 -0.05510336 0.048189335 -1.7319072 1.3239919 2.4731934 -2.511821 0.36294702 3.206783 -0.25046152 -2.30557 -1.6413217 -1.1890091 -4.4810643 1.1176275 -1.2325561 -3.1233797 -1.3630115 -0.6562575 -1.6483877 2.4496834 -0.22121878 2.8734956 -0.12361935 -3.847662 -1.5457864 -2.8681877 -0.08995898 1.0752478 1.3519686 2.347282 -0.8046492 4.972503 1.0541933 3.9657347 -1.8723192 -1.1624365 -1.5046135 0.38774288 -2.8283882 1.8486283 2.4517715 -2.388531 0.22280999 -1.3046861 2.3684373 -1.0391436 3.2313256 -0.020769417 3.191166 -0.40855855 1.5221148 -0.40968597 -1.2987684 -1.609944 1.3343091 -1.9050509 1.3582242 1.2456769 -0.86700475 1.4686993 0.7753293 0.32491428 0.39767164 -2.5706935 0.38021138 0.9076068 -2.3268678 0.04451482 0.40455344 0.2924174 -2.7140281 -0.60222304 0.7065242 2.527413 -0.33675766 -0.9544426 -1.5166656 1.4906663 0.2752317 -1.1749644 0.63091534 1.6875901 0.99389493 1.204532 -2.7097707 0.5822463 1.2785738 -0.26336136 -2.004572 2.319572 1.7526121 0.73012793 0.3168156 0.5702277 1.2097242 -1.0735493 -0.007694334 -0.22205266 -4.056748 -0.04454882 -0.7379223 -2.3919587 2.1429117 2.4002726 -2.6999404 -0.40859032 -2.9992268 -0.7752297 2.5429876 3.3199637 1.2738553 0.666886 0.1414721 0.65657735 3.318617 -1.6018037 -1.1659074 0.21685012 -0.83451563 -6.134616 3.2883205 4.073946 -0.34754556 1.9159418 1.7051938 -1.8013241 -1.6130394 -0.40307176 0.49812433 2.3544703 1.4916427 -0.4300993 4.6727185 0.10780394 -1.6253585 1.2378742 0.5203513 1.2564292 3.7997031 -2.419703 0.63647515 1.9314873 -1.059694 0.1289069 1.1129442 -0.78474194 -5.530107 0.1340913 -1.1485943 1.7253217 0.6424373 1.3792477 3.1863978 0.26083025 -1.8332573 3.6905072 -1.1695035 -2.544329 2.0465682 -2.5997648 0.32771087 3.7571585 -0.10129124 2.0572114 2.1074486 3.1893237 1.250285 2.7794478 1.1819086 0.3078047 5.201443 1.3904293 -1.2445186 -2.8055987 2.416657 0.73156863 -1.8784459 -3.8504817 1.9845903 -0.035386104 -4.97316 2.0775583 0.009532101 1.6529744 5.153009 4.215609 -0.05568011 -1.189606 -0.9444033 0.042105883 0.36030218 2.3758757 1.0870205 -0.14808759 -1.8485057 -0.9211143 0.25910366 0.21248382 0.95298547 0.43316525 1.200416 -0.082535565 2.231169 1.4440594 -1.3351198 0.51784664 -0.5445541 -0.73654073 0.29404846 0.49244303 -1.4349478 0.81546664 1.7363286 -0.19530278 0.13044512 0.8597408 -1.3609855 0.50082135 -2.5695662 -2.3660698 -0.6339535 -0.18073286 0.4129148 -0.29183412 3.1690867 1.8769062 -1.248682 -1.6052072 2.4459372 0.7086769 1.8006722 -0.804292 -1.5823362 0.17950612 0.20518038 0.4694542 -0.17961146 -0.27758282 0.9524183 -1.1650411 -0.27767625 1.9046512 -0.89957106 -0.6522896 0.6511481 3.233106 0.31060517 1.3401285 -0.102034315 -0.029946756 1.7859662 -0.22278228 -0.12846391 -2.2368739 2.4132996 -1.9156128 -0.4123393 -1.855636 1.9773592 1.5467012 1.0315391 -1.902556 2.1990874 0.067107596 -1.6914611 0.92368686 3.8485324 3.552656 2.0124555 -0.584756 1.3033575 0.35413432 -1.1942776 -2.7309859 -1.3836865 -1.3504956 -1.4299572 0.49547186 1.3978512 -0.3321747 2.2906048 -0.18675843 -0.06986214 -0.6815652 5.1241856 1.2327832 2.2738726 -2.1595237 0.71485865 -3.8485997 -2.5109687 3.36255 3.1542685 1.2052004	Glycine betaine hydrate is a hydrate that is the monohydrate form of glycine betaine. It has a role as a fundamental metabolite. It contains a N,N,N-trimethylglycinium.
5283660	6.986038 7.345185 -2.9573832 -4.536749 -6.9411488 -8.600222 -8.107336 -2.5422714 -0.4226845 9.140915 8.046176 -8.247317 -0.56389904 14.03669 3.6304364 1.606597 8.840242 -3.473621 -11.182292 8.220589 -10.243346 -9.03505 -9.72981 -2.7941036 -12.553673 3.422698 1.7325675 19.157442 -1.1970555 -6.7695246 2.6863146 1.3970166 -3.604827 7.560016 15.81503 1.3813683 -1.4557161 2.5584972 -8.422584 1.3533103 -4.382037 0.8955132 11.2340355 -0.28319752 -2.247937 -4.453393 4.8084393 -2.78205 -2.3831015 6.5065966 8.21298 -3.955613 6.08996 -1.7903634 2.5852327 6.5183644 2.8315606 7.49282 -0.9377632 -2.0084424 5.3883677 -10.294586 -2.9849293 13.258315 -4.526655 -2.6804204 4.060171 6.7157593 2.1431253 -6.5062056 -4.645313 6.126305 -7.627316 -2.976968 4.0863476 -5.730186 -5.084871 10.871452 4.3161526 6.461348 -3.6655767 0.3593345 -0.31082007 10.751988 3.4820235 -9.279666 3.6176891 -6.152274 15.6471195 -6.8839197 3.420601 -4.2081842 -2.7609391 2.184525 -2.781418 8.262983 -2.9485621 3.1024861 -6.0540495 -1.1964955 1.8469406 -10.983271 -7.960617 0.84448785 6.0622973 3.7464504 -10.803113 -6.4797115 -6.567394 8.071768 -10.327912 -0.6538323 1.3606226 -0.8630363 5.941241 -5.815011 -2.0946505 1.6663626 6.2050524 9.744648 5.440955 3.5958552 -1.8697283 -0.16501088 8.661 -13.949856 12.42589 7.3355126 -7.0645175 7.095084 6.6711836 0.64451706 -10.40492 0.36530644 7.713311 0.9729527 4.867561 4.540706 9.612542 6.272105 -6.6023526 1.4914072 1.0095823 5.839143 0.44463587 -8.661347 -6.1137 4.781276 -5.360103 -0.4638554 -5.679066 -5.200595 -8.59019 4.900397 5.640933 -4.993612 2.9269571 5.8524413 6.5390506 -4.8764415 -5.8505993 3.9713302 -4.94463 -6.2440286 -12.053804 -1.2838354 7.3464437 2.0910676 -3.3620625 -2.7409627 -3.1462011 7.43618 -0.4937 2.8919551 -4.114796 -3.827243 0.5667543 9.952981 -4.2295833 -0.40269288 -2.194471 7.6409893 -8.263241 -0.52202356 7.4620996 0.83046293 -2.843349 -0.12460233 3.3323684 5.930561 8.090004 8.915183 6.063816 -9.290749 4.5829716 1.3454268 8.325093 0.41450307 3.9824653 3.8908658 6.741313 1.8384798 7.063959 7.122097 5.2372293 6.351711 3.3488133 -2.785921 3.168857 3.6256802 1.2691972 -3.1934352 -6.0984426 -5.7497687 0.9058167 4.7659054 2.945577 -4.06063 -1.7812952 0.23213592 5.0456476 -6.929642 -3.491731 0.010244691 -0.44104448 -6.3312883 -5.630678 1.7869709 -1.7887366 8.851937 0.45762613 0.3134656 5.9299135 -2.7409232 6.2589045 1.2765176 3.761272 0.18506098 -1.255754 -10.670614 -8.492999 -0.60455465 -1.5270313 1.1254959 -4.4458284 1.8423604 -3.4386904 4.288133 -3.2996502 -5.77303 3.6477747 2.0796556 -1.5262879 4.463891 0.9778177 6.2184405 6.974479 -1.8261064 0.34755462 3.9084034 -5.9001493 3.3325253 -7.0080175 0.17249729 -5.2932096 -1.8591796 4.5163374 -2.199279 5.373918 -1.360969 -1.9577537 -3.6428819 -6.648605 6.7827687 8.138339 -1.6459978 0.9476719 0.64167655 -0.9515498 -8.332788 -11.042429 -0.38118786 0.60601604 4.68507 2.7266955 -6.203511 -14.088202 -1.3432379 10.809324 5.3843207 3.0900197 0.2176103 12.817847 -3.4665864 -6.0766044 -12.043614 -0.99407446 -2.8855212 0.3278573 3.3653498	Crinosterol is a 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has a role as an algal metabolite, a biomarker, a plant metabolite, an animal metabolite and a marine metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a campesterol.
119102	-0.636483 1.1115475 -0.98309565 -2.7347188 -2.0484438 -4.532529 -1.8906481 1.9013664 -0.15839693 2.8867803 2.1742563 -6.5547266 -1.0454415 1.4219224 -1.2353973 -1.4586464 1.7493902 -0.6312025 -6.8778343 2.2988086 -3.5419705 -4.5135627 -4.8586383 -5.044073 -2.7666864 1.1373062 0.44541368 7.020627 -1.5624794 -2.8451896 2.4645472 -4.143869 -0.29802594 4.6135774 5.3996067 2.4260736 -2.8904023 4.1153355 -2.4566205 2.3736255 -2.872743 -1.1469119 0.49668962 -0.8668015 -4.310418 -2.5778823 1.1702096 1.3568827 -0.5373695 5.691582 4.028918 -0.83492404 3.5376015 3.0945063 1.9733819 -0.91646504 0.06548686 0.3807025 -1.1410207 -1.8448939 -1.0647823 -5.4590564 0.5153489 6.372483 -0.28054228 -0.31040418 4.1362762 2.4497874 1.9880513 -1.63874 -1.0242217 2.4621484 -3.8567054 0.515128 -0.089153364 -2.8597717 -4.423112 5.5415235 1.9281716 2.7096264 -2.9167907 -1.1894635 -0.32376763 3.7693834 1.52777 -2.369902 2.6897023 0.19433403 8.135692 -3.6039321 -0.30280116 1.7352607 0.50268 -0.17507184 -3.4380696 1.2266808 0.33212882 1.5691559 -0.40422767 0.49924976 2.1173794 -0.72334254 -5.2018585 -1.4742444 1.3033208 2.2824082 -1.6209884 -0.71532226 0.22821192 4.516537 -2.9543536 -0.6810364 -3.2128606 -0.89515686 3.7355833 -2.040546 -0.9422486 2.4184334 3.3747668 4.9778514 3.598078 2.459611 -3.7714033 -0.27136755 2.2709203 -8.062149 6.559564 6.111327 -1.2795446 2.9393773 5.464048 -1.1597266 -4.8728867 3.1951063 5.4243703 0.37485266 3.7969017 2.224187 8.119711 2.823954 -3.0052106 -0.44059262 -0.38263696 4.100661 4.893975 -6.3686647 -2.1492133 4.6291475 -5.2293205 -0.70890653 0.36362126 -0.7691252 -6.4998155 1.6775885 0.24923564 -0.64332163 5.122013 3.0517 6.2924376 -2.1960588 -6.963817 0.9836022 -3.0312161 -4.3748055 1.6375207 -1.5857213 7.147213 4.4474163 -4.207987 -0.50612044 0.4097472 5.058112 1.7546792 0.3472281 -3.180836 -2.9298725 4.9757442 5.739494 -5.421427 -4.4309616 -0.08182425 1.2652296 -4.3941526 0.9770158 3.3708513 1.1168563 0.13115938 0.9111922 2.2311106 3.907218 3.0077887 4.4836807 0.26176062 -0.20715696 -1.1222935 0.5866638 2.8505063 2.9857965 1.82582 1.0931427 -2.1713204 -0.6818777 2.397509 6.287698 0.90620506 -1.605386 1.3944972 0.14044754 0.8708833 2.1229067 0.85642684 -1.9420259 0.15017128 -4.249577 0.26704398 1.4434137 -1.869915 -1.316616 1.4102789 -1.4156555 -0.2860177 -0.54279613 -4.125862 2.4247494 -6.470173 -1.1019765 -1.3497767 1.6789105 -3.5432665 1.7273765 1.1437092 0.9825947 -1.8659633 -0.91033316 1.277245 0.5695957 3.1399856 0.2899611 -2.709707 -0.89101624 -2.6988392 -1.4934446 -0.7037723 -0.059724085 2.3105488 -0.57645506 1.0372341 0.1561983 -3.3711674 0.17079593 5.0162063 1.1401498 -1.6935027 2.312503 -0.4763025 -0.12214105 3.3420691 -3.8014739 -2.746447 -0.23246163 -0.77912575 -4.1629715 -1.0687093 0.21977244 -0.18842271 -0.032166615 0.6263379 -0.6410248 3.684741 -0.6307543 -0.81561196 -3.1139235 0.13471268 1.7456819 5.161719 2.3812597 0.2285588 -0.0958813 0.13718009 -1.2107776 -6.098817 -0.17900322 -1.376673 1.7620862 4.6860714 -1.8626466 -2.5630813 -0.65036243 5.4172087 2.110621 4.016236 -0.20272797 5.9117017 -2.2919126 0.18834722 -7.4903765 1.2694259 -1.8555031 0.9482715 4.267745	2-isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone is a butan-4-olide that is gamma-butyrolactone with an isocapryloyl substituent at position 2 and a hydroxymethyl substituent at position 3 (the 3R-stereoisomer). It has a role as a metabolite. It is a butan-4-olide and a primary alcohol. It derives from a gamma-butyrolactone.
4747	3.3661625 8.483127 -2.7824347 -2.441605 2.327352 -5.83151 -12.702591 2.0148423 -5.875578 4.5652494 5.6464386 -7.025254 -0.76068956 10.0408945 1.443934 -1.3608245 7.501665 3.7157369 -8.694905 5.718514 -2.8356037 1.5515757 -4.913846 -8.749333 -1.19198 0.9597942 -0.3953704 10.4153385 -3.9510038 -6.991658 -0.6815395 0.41857088 0.930145 4.988725 2.8906066 0.66798383 2.5085642 5.2577214 -3.1748054 -2.5044932 -5.3114824 -1.8036546 7.5083413 -0.75984865 -3.4393196 -0.8310109 8.023383 -5.271903 -0.41898018 -2.156376 6.9204636 0.8227395 4.4555492 -0.21365114 -6.8019238 -0.25102702 -2.6937203 -3.1544733 -4.741014 -2.9198833 1.5958827 -2.1883416 -2.663136 5.8459325 -0.40374777 1.2367761 -2.478724 -1.3087652 -2.2977087 2.428935 0.9963487 2.3951364 -1.2359046 -0.3787404 -3.08272 -3.025703 -1.7578892 8.804432 9.2599125 8.045839 2.1955876 -4.6320295 0.48969972 6.965141 -1.3741239 -3.9081979 4.6066375 -1.7090895 12.251668 -3.9316993 -1.1274258 -7.1183267 -2.2854488 0.56942374 -1.4763064 4.245318 -3.5291357 -0.9010185 -6.6851506 4.903287 -0.40348136 -5.272286 -6.5038986 0.05809816 1.4264374 4.542658 0.35931924 -3.2978492 -1.2422479 7.1986156 -2.8677273 -2.174936 -3.516302 -4.862522 9.2681675 -5.3216567 0.48181504 3.6610081 1.3978238 8.89029 2.4139256 -3.4048896 -4.937139 2.1309242 8.651856 -9.831292 8.618583 7.061052 1.986505 5.6577196 5.361748 -3.329723 -11.196219 4.244647 9.083036 2.1211371 0.18519701 -3.0300696 1.5426031 4.8821363 -4.819355 2.7823174 6.482763 2.818491 10.263011 -4.459244 -6.907237 7.504917 -7.533594 2.509124 8.362427 -6.398254 -6.1944437 1.3462893 -2.0721285 -0.8880922 1.6330531 3.2222762 3.7002685 -4.6207037 -1.5227679 -1.5498817 -10.221992 -2.886154 0.76992375 -4.9201035 12.707321 5.099274 -0.2661847 -3.2377412 -3.367715 -1.0699545 8.165546 -3.0560749 3.9394667 -4.106792 4.2487183 1.5978414 -10.343271 0.8223448 7.1634183 2.1599064 -4.0894628 -3.271531 4.528947 0.199554 -5.0574474 3.881847 -2.159146 1.6612227 12.861249 -1.3586389 0.15444145 -2.5010495 -5.263458 -0.3929265 0.95160294 0.038719386 2.0442154 1.7273763 7.3736525 -8.447071 1.554777 -0.9426228 4.184398 2.1004012 0.3185708 -4.5791197 3.7460387 2.4724681 0.6410078 7.099353 2.6150107 2.280799 6.843652 2.2015052 -1.6960464 0.89545774 -3.221546 -2.1563406 7.828803 -10.02969 -5.8704 -7.611965 -7.0792327 -0.8081387 2.4579957 -5.39067 2.3447375 0.28187656 1.4845477 6.4257174 3.738174 0.0025166273 -2.2809646 0.9541788 -2.5054004 2.51196 -0.004552858 -2.156523 1.5368975 -11.287207 -6.345591 0.3898044 -3.2770708 -0.59981585 5.556288 1.2611142 -6.5477514 4.3018847 5.9083395 8.862957 8.5382595 -0.11261129 -5.0125604 1.2623543 5.309562 -5.6361246 -1.7570171 -9.522231 -1.4320748 -2.5231688 -6.8224664 1.6955931 -5.633609 -3.0029285 -1.075513 0.16123343 4.087695 3.7399845 0.09481308 -3.126132 -0.90508366 11.452204 13.437915 -3.529957 -0.66434455 4.267056 -4.4072323 -4.2406006 -10.570074 -7.664098 -7.4703665 2.9836473 3.4271915 -2.8411205 1.9338111 -2.473887 4.894935 1.3451362 1.5444185 2.4025114 11.433065 -3.3149335 3.810091 -7.428491 1.4276657 2.805865 3.581078 4.427586	Periciazine is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.
70678640	-4.108354 6.1414375 1.9729984 0.70882183 1.259543 -24.23001 1.0328244 0.19261298 11.726974 5.8607707 3.6830404 -6.3630877 -9.795441 7.392986 8.582825 -5.513974 3.664224 -8.673962 -25.269615 13.686281 -9.621091 -15.0975065 -10.050561 -6.471023 -7.9362526 -0.59968877 1.9575638 8.006282 -3.3837483 -4.256859 0.030327998 -1.7101291 1.7935015 11.747129 14.200326 3.0324485 -6.4996047 11.692848 0.6848681 -1.8259678 -9.293185 4.9246473 1.2267225 4.035736 -5.4125714 -1.0655285 2.3483965 4.153674 -2.9516125 22.356607 7.0275135 -0.3162763 13.413834 4.7585607 11.982131 3.2870188 -7.594334 10.575491 -5.092517 -4.7275214 6.486039 -7.3270984 0.4760715 5.608965 -10.004659 1.1182839 5.290948 3.8350012 1.5681403 -5.1640434 2.4566886 2.2897468 -7.737057 3.2398705 -1.4205394 -8.672475 -18.853258 13.866316 3.2501009 6.5229125 -6.284721 -8.141981 -5.039233 4.2691717 4.672483 -3.406469 3.6083703 4.267404 9.874056 -2.2708528 -0.76842046 -0.37139338 -3.8844943 5.5587254 -1.165431 -4.5661154 13.205217 -0.46047908 -1.1905661 -1.2490902 3.9930007 0.76043046 -15.320817 1.0138494 8.726888 3.16577 -4.165779 -1.5508575 3.002747 4.8714213 -13.869235 5.864052 4.4269886 -3.147352 13.003989 -7.7921333 -2.9162655 7.065504 7.449133 12.932392 10.846438 3.9092693 -12.620906 -8.397847 9.525855 -17.084766 18.202188 5.6874666 -10.6626625 8.68659 1.5387943 2.5759318 -10.581394 18.269598 17.94334 3.5864112 8.65076 -5.0656366 15.17559 13.171911 -10.455912 -0.800173 2.933439 3.0521111 24.853119 -7.1512237 -9.304782 16.644619 -10.844817 0.81735325 10.203325 -0.010586336 -4.320676 0.20028813 0.672379 6.4494452 17.782879 7.988505 19.396494 -2.8085394 -16.951937 1.1410848 -11.427992 2.68638 4.840999 -3.2463744 26.94869 5.758204 -13.868152 -1.293305 11.570697 12.155194 9.80453 -1.6399398 -3.8465154 1.8120555 16.174892 16.226654 -3.127906 -3.158674 -9.92981 8.013302 -10.093989 1.3608634 2.495916 0.004170753 2.68188 -6.086715 5.478298 0.03601846 8.380593 7.511327 5.628238 8.3797245 0.87702113 3.481869 6.076637 1.4842331 0.6989344 1.2518928 -2.163875 -7.166655 9.409907 15.0350685 6.180566 1.8807297 -1.7648897 2.191452 1.279172 11.142942 -1.064632 -2.9144092 -8.387665 -3.3070664 -2.9313107 8.098105 -2.0953496 -2.676234 2.2202032 -6.3086386 -5.173579 -0.43605444 -4.432649 10.265186 -3.6059556 -11.52942 -8.137347 7.4151673 5.59636 6.7905273 0.32984823 7.114362 2.6770663 2.9827688 -2.1609182 1.0933408 12.320348 -0.38623697 -17.122374 -6.4510612 -2.2779837 -1.4924214 -0.27453837 -1.4353667 5.514786 2.6052907 5.7637563 -8.848656 -4.4941554 -2.8771439 2.4142122 5.354671 -4.584257 4.767192 2.2941024 6.4360957 0.69562817 -14.824277 -5.0784507 3.305537 -5.1278415 -7.2203217 4.2683644 -0.60248506 0.8659793 -7.735975 5.364727 7.4531546 8.314346 0.29420054 1.3290405 -1.5256447 0.31266305 5.8503947 17.659492 11.5209055 -1.2368367 -8.19083 9.815756 3.797629 -3.2097836 -2.6728196 1.3787491 4.547372 14.487897 -12.107847 -1.510898 -3.7243242 15.045505 4.1914616 10.045763 -9.223106 19.480515 -3.2425215 3.1866083 -15.053496 -3.731864 -3.9096024 11.406697 4.4456615	3',4'-O-disulfo-N-acetyllactosamine is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.
5905	0.59789 4.268943 -0.90281826 -1.6690129 -0.2915667 -7.385632 -0.4133297 4.294641 5.291073 0.47662562 1.7724048 -4.9358306 -1.7951769 8.859553 1.0759591 -1.1406997 3.6553237 -0.37090287 -12.990047 6.818039 -3.8603754 -7.238932 -6.393046 -3.4051409 -2.6329215 -0.72729564 -0.16934183 4.6706076 -0.20031032 -4.0774326 0.8572167 -0.94823134 2.9706864 3.0317347 6.3717036 1.7508873 0.39095193 3.4655704 -1.5059805 -1.2257729 -2.6850934 0.42247334 0.58999956 -1.2737951 -1.2592671 1.2958087 1.8228074 1.4354839 0.2976874 3.9478025 4.9608383 -1.988799 2.949256 3.8123724 2.2164154 -1.7152628 -1.1909616 -1.1587642 -3.4131289 -1.0200342 0.6013508 -0.5831714 1.2654319 2.8293161 -3.3051805 0.75676423 0.7134681 3.3700967 -0.11571448 -0.7674503 1.5271027 0.7440264 -4.307627 0.27257642 -1.9472078 -3.000919 -4.8148704 5.1352677 4.041316 3.1230173 -3.5580986 -4.7098336 1.2900567 2.5035717 0.008256622 -1.7278793 5.7460227 1.856498 4.870598 -3.2797525 -1.2353771 0.20146573 0.10552737 1.4029481 -2.1933544 1.2949903 2.3255756 0.5039849 -1.7289724 -0.6995988 1.2618593 -1.0655205 -7.797408 -1.593139 5.2148824 0.13364363 1.0489006 -0.2700366 -0.7103771 3.8778327 -3.2646039 -0.7563807 1.1125387 -0.17720139 6.190814 -3.7183917 0.35259557 0.7297178 4.829075 4.580237 5.0539136 -0.9390195 -8.643232 -2.098493 4.660367 -6.4805164 7.1995654 2.881954 -1.908819 3.8606873 3.6440904 1.0657064 -9.03219 7.402527 11.666655 2.5779724 4.755492 -0.6931525 6.58311 8.074365 -0.46999356 -1.3679075 1.2772987 3.3385146 10.491058 -2.6080432 -2.8511994 8.350148 -5.323622 0.22386904 5.025659 1.3964387 -10.585744 -0.3612766 -1.4416807 1.0001575 9.497188 3.7087827 3.6898348 -3.084052 -5.21332 -0.70782024 -9.331495 -1.7444906 1.8192575 -5.429525 12.442083 3.7375927 -4.340089 -2.315971 1.9357332 1.1670419 6.003167 -3.8467138 0.50249064 -1.3175522 6.4393086 3.5078473 0.37008494 3.7101212 -1.0045764 0.44961452 -2.2777038 0.18773498 3.2037418 -3.9670665 -0.71585834 0.18401039 0.6837327 -1.8757727 5.1078067 1.5169256 -0.054917574 -0.15439358 -3.3630135 3.7070367 -0.06623182 -1.8829093 -1.1195319 1.2257692 0.66168624 -4.875492 2.8447905 4.0730605 2.2834563 1.04636 0.7455239 -3.2514114 1.4102526 3.2391953 3.4449377 2.6758535 -1.6848295 4.0348954 0.59338117 2.5209916 -0.21457545 2.110232 -1.2330282 -3.195033 -0.8254379 -4.736716 -3.1244643 2.1907012 -4.4205894 -5.213185 -1.4739982 -2.5194623 2.0539768 -3.0770893 0.5507668 2.442921 1.1974889 1.7879019 -2.4387069 -0.69130296 3.7159622 0.9259075 -2.2764766 -1.7948598 0.39311105 -5.2920732 -4.7967377 -0.6643932 3.938676 0.054925904 2.871509 -1.0007681 -2.4354055 -0.18472305 3.5524397 4.3742537 0.55475736 1.0823559 -0.9361849 2.319226 1.3599386 -8.384897 -0.5742633 -0.3735338 -3.0318615 -3.1770074 -1.0391229 1.5050356 -1.9163326 -1.8233981 2.665457 0.8333566 2.391354 -0.06773681 3.2685916 1.115754 0.7070288 0.8757355 7.310371 2.7964025 2.1126113 -2.5731168 0.10368877 0.56797934 -1.6363883 -3.1620853 -2.7386386 1.0219301 4.084884 -5.571565 -2.4824193 -0.9745789 4.95578 0.83958894 0.15808095 -3.6073537 9.96361 -2.6629617 0.23318465 -5.8268404 -0.43107054 -0.39479417 2.5524654 2.7362752	5-iodo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.
71362326	-0.8545303 2.3125474 -0.95677 -3.5495 0.7301893 -4.2926126 0.0046916306 2.2324197 -1.9723047 2.2598665 1.5281926 -4.520646 0.17091937 -2.3223047 -0.59534454 -2.7785609 -0.10569885 -1.2451103 -5.2602396 2.7589753 -3.1251082 -4.460022 -2.1045716 -5.2669425 -1.0077369 1.9942548 2.6215732 3.0841508 -1.901942 -4.3810787 -0.4048743 -1.830409 0.28073803 3.909193 2.2971938 3.240765 -1.4534369 4.876832 0.33320004 4.4363656 -1.9800967 0.11152756 -0.58008325 -0.5695209 -5.1845384 0.31036678 -0.8166892 1.51644 -1.2785517 4.031406 2.5471063 1.3709581 1.4705763 2.638176 2.64325 -1.4352071 1.9452721 0.50454295 0.2399567 -2.5818532 0.3687197 -2.9597454 4.044746 3.4989588 -2.348752 1.8575634 2.5854595 0.86723685 -0.034484327 0.62436646 1.2091154 1.9121166 -4.354057 1.1150721 -1.6718329 -0.7313236 -2.3101554 0.8550416 0.97582453 2.2658138 -4.8918476 -2.8323953 -1.7377814 3.384751 2.9188688 -2.68016 0.29540014 1.5818475 3.8224783 -0.5273431 -1.111176 1.6128606 0.34338486 3.023724 -0.34771395 0.3578946 0.8688569 -1.2637076 -0.4774788 0.72927445 2.5492675 1.3389493 -2.2203927 -1.9423933 -1.6376384 -0.23271538 -1.8722485 0.2870607 -0.19760807 3.672731 -3.1559556 -0.38883668 -4.2923846 0.0008919984 1.6141119 -2.055857 1.472755 3.0646763 0.74173945 4.396508 2.0222201 0.5596093 -2.8610103 -0.47734147 0.32347852 -3.6711023 4.715467 4.6315885 -1.4706087 2.0062876 4.965298 0.10451914 -3.299423 3.5267415 3.058054 -1.5916756 -1.133862 0.7098705 8.96851 0.6395993 -1.3793427 -1.0636691 0.22158489 3.9073234 5.165318 -7.027079 -1.6739311 4.139728 -3.6465461 0.8653753 1.2016847 -0.54332286 -3.2219946 2.3521235 -0.6461451 0.7076078 5.0876846 3.7236063 5.2190666 -1.399549 -5.5837903 0.001026101 -2.2579594 -3.3260832 2.0688348 -2.958894 5.083324 3.20818 -3.3500056 1.1284164 -0.17126147 3.194687 1.8762277 1.2915156 -0.44179654 -1.2927758 7.2332554 4.909292 -5.0501523 -6.2413063 2.5188103 -1.4808881 -3.153539 1.0984802 3.6901965 2.6605802 -2.0299866 0.086455785 2.6663291 2.8896186 4.09416 4.524226 0.2814933 -1.2458038 -1.4645499 1.2541573 2.3495057 2.249295 1.9242672 -1.0411242 -3.7230568 -1.5265529 1.4607258 3.1815324 -0.41337144 -1.8265167 1.9446809 1.0039899 1.9106742 2.0301502 0.24945574 0.7602194 0.73032767 -2.1466475 1.7328098 0.89083076 -3.579011 -0.78075486 3.039439 0.05231087 -0.55418617 3.837278 -3.1276774 3.1247156 -5.993774 1.0475203 -2.3572972 2.8865998 -2.8688846 2.894482 -0.6586071 1.6453116 -4.1071963 -2.8547425 1.5407127 1.6452057 3.354884 -0.28605843 -1.6196634 -0.5737121 1.3913739 1.2805564 0.64387083 -0.8415468 1.5256388 -1.6456599 0.038999148 -1.3446988 -2.6688755 0.7573257 4.6019654 0.93649805 -0.6321191 1.586949 -1.6844425 -0.25092816 3.8522942 -2.9309814 -0.057942994 -0.7938097 0.4889583 -4.350066 -0.45638576 -1.1254686 1.5616577 1.0304066 2.4496365 1.0475806 3.7210367 -2.3341203 -2.289794 0.19384405 2.7714493 2.4812624 3.0985665 0.34970146 -1.6155846 -1.3732134 0.33505034 -0.9463577 -3.5334337 0.3207544 1.0337784 -0.10967244 3.7244973 -1.130301 0.8455815 0.9728812 2.6236398 -1.0436068 6.040229 -1.4895567 2.7396817 -1.4750186 -0.67910254 -6.2279186 1.1574522 0.84047616 3.2019937 2.5876317	(S)-6-acetamido-3-aminohexanoic acid is a 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has a role as a bacterial metabolite. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid zwitterion.
545250	1.1129396 2.0100636 0.80215424 -4.459998 0.07379839 -2.589029 -1.655689 2.5964189 -3.690307 1.6904031 4.176016 -6.0527596 1.0180398 -1.1315651 -1.4212343 -2.2196832 -0.58245105 1.3559794 -5.541725 0.24339598 -3.3734353 -2.314741 1.0887909 -6.033929 -1.4303024 2.1274 -0.034618225 5.447415 -2.9028614 -4.3863935 1.2374105 -3.3631246 -2.2532368 3.9322934 4.6769586 3.5644517 -2.5125353 6.8047853 -0.85363114 4.1299624 -1.714513 -3.5001454 -0.57504773 -3.105494 -5.6938515 -0.6332674 -0.7099366 1.4204514 0.61896986 4.7381344 4.499692 1.4357835 2.5045536 2.9286265 2.2536035 -3.240352 2.2440577 -1.5913036 -0.63997316 -1.988442 -1.3763734 -6.2785583 1.5191444 7.798357 2.0308654 1.5468007 0.7041389 -0.6019603 2.1095216 -0.5694139 -0.8994874 0.073604584 -4.3624573 2.9011889 -1.4046248 0.12179056 -1.5095129 3.721595 0.9391273 1.696486 -3.8598483 -0.18877132 -0.8356846 4.193563 1.9344302 -1.1541327 1.8930533 1.4088255 7.4719405 -3.1754155 0.8720812 2.9388175 2.0748124 0.3015476 0.20367405 1.0348752 1.3095448 0.18007368 3.0712917 2.4397912 2.612386 1.1649692 -2.641102 -0.4472888 -5.1619945 2.3418348 0.27281606 -0.5124134 -0.209183 5.7023115 -2.9072893 0.77974564 -5.221399 -0.8598838 0.5413184 0.4975418 -0.26958257 3.2859163 2.7703276 4.1581926 5.48476 1.5628564 -2.374467 -0.24619041 1.5099785 -7.7317896 5.4076533 6.466393 0.713842 3.2514753 6.9867625 -2.988402 -4.43773 3.9074109 3.602245 -0.491476 1.6307082 2.7770243 7.845175 0.8647642 -3.9517994 0.4792818 -2.2293446 1.3845464 5.3705955 -8.581669 -2.25952 4.905179 -3.3284948 1.3548251 0.46480435 -0.05291982 -4.9968996 2.167389 -1.6773051 0.685581 3.3172488 5.166502 7.546119 -1.5190578 -5.645838 0.5493186 -3.241686 -4.7354326 2.596333 -0.1739221 4.493347 5.3651266 -3.8422348 3.6822052 2.655895 6.1846843 -0.82087415 2.1458237 -1.7581755 -1.2017717 6.9563255 4.0292234 -6.5727715 -7.661129 1.0800691 0.80683565 -2.814279 1.6407585 3.8722966 2.153319 -2.1566494 1.5797822 2.100582 4.472594 1.2302362 7.2725387 -0.55755293 -0.70130074 0.46737415 -0.9631136 1.8218379 3.498748 2.2064497 1.4965025 -3.3621178 -0.09614358 1.4043064 2.8032744 0.46307456 -2.5879977 1.2149336 0.13003322 0.29205608 1.6582017 -2.9184315 -1.6861554 2.1781423 -4.217585 -0.11776793 0.43711978 -3.3183992 -1.3664272 4.0865073 -1.1304753 -2.1284623 3.198182 -3.5760674 2.9419496 -9.341857 1.9970726 -3.0167468 1.031509 -3.9094794 3.0958402 2.0077434 1.8115722 -3.2653027 -3.800149 1.9881016 1.1700332 6.318587 -0.38750634 -2.9200113 0.004747346 -0.8321769 0.52668256 2.566818 -0.5933279 1.5048093 0.7637219 1.3099427 -0.9661311 -3.0426335 2.3036656 3.4151924 -0.40586233 -1.0513736 0.15911557 1.0923707 -1.3969704 2.9732027 -2.331041 -2.3175242 -1.3661249 1.3817987 -2.1055934 -0.9615952 -2.1487184 3.8405063 1.3293713 0.4001292 -2.7148519 3.8764572 -1.2305795 -1.5275791 -3.570552 0.9996581 1.70199 1.8225759 4.17951 -1.6167 -2.0537555 3.7826295 -2.123313 -3.392025 -0.14959413 -1.3419769 0.41758502 4.1652107 2.8532383 1.2222686 -2.278949 2.5470004 1.8387512 4.9214425 1.6477687 4.3560452 -2.4903812 1.1999257 -6.815472 1.4055289 -0.2729174 1.024661 3.3283565	2-decanyl propionate is a propanoate ester obtained by the formal condensation of propionic acid with decan-2-ol. It has a role as a metabolite.
72193789	12.159189 25.600174 8.517371 -13.200233 5.124384 -27.309687 -10.478878 16.774548 -4.156873 20.048353 29.581734 -18.023088 4.0550246 8.342254 7.61004 -13.791567 9.688048 6.059119 -39.88623 12.925528 -20.65333 -17.895683 -16.61553 -25.143635 -21.533106 12.728158 6.2132645 28.11391 -13.099782 -19.929123 -0.9323134 -7.115451 -1.5536997 18.56599 32.001884 14.96379 3.7482085 26.924494 -0.49637306 9.85469 -10.1214285 -10.9452095 -6.0619187 -9.545672 -23.681505 4.74473 7.5697894 0.8231781 -6.888644 9.945158 29.867697 4.3103733 20.25704 15.300361 19.945723 -12.152387 0.8362909 -0.96008444 -7.996973 -15.812078 5.877549 -19.673286 6.921095 24.369844 1.4427922 0.8714413 8.750293 0.84081596 10.137111 -8.979112 4.644165 3.9283643 -22.99024 8.964885 -3.3831613 6.387327 -21.057396 15.456082 10.857122 7.919208 -12.569986 -9.095602 1.5602437 17.946575 4.167401 -2.9044323 10.219587 7.439171 25.539474 -17.073156 -1.523946 2.8098936 14.8408 -0.66083074 -10.269074 -1.6299847 13.943789 -1.0661424 7.9187193 8.511671 13.690026 10.381762 -15.092371 -1.8374784 -10.396899 3.3434055 1.3920367 -1.6550025 13.022208 27.811737 -22.613607 -2.4604454 -22.616014 -7.7976985 14.322878 2.3232048 -11.371564 7.5686355 20.811974 21.81673 33.347572 -2.7531857 -19.282286 0.42200822 20.759197 -41.92826 35.8307 28.38562 -6.9420114 30.562334 21.886114 -9.180197 -20.712585 20.179056 31.106216 -2.920216 12.106775 -0.84757507 35.52955 19.151428 -3.1341267 -5.4753766 7.266649 19.753794 33.561565 -36.54418 -8.234901 35.492416 -29.2298 0.5357327 12.835996 -0.41564378 -30.427898 3.5705485 -7.790541 6.2185116 15.687098 27.500715 35.230812 -13.454416 -22.738792 8.895819 -20.661133 -15.503876 19.239563 -9.94703 26.640577 22.108337 -21.077036 4.742109 7.329467 19.16165 9.189971 -3.4635377 0.958371 -4.5150785 33.377193 11.140284 -6.070184 -10.851889 1.6414777 2.3739 -10.5330105 -3.6680157 18.10207 2.824639 -6.361734 -4.934163 7.453998 6.256379 14.666279 22.951513 2.6462817 -4.4485188 -4.096462 10.405207 8.632011 -0.12831993 3.4066205 1.6825469 -9.133301 -8.504701 13.035695 16.090904 5.8541265 -1.9527315 3.5652404 -7.9352217 15.649915 9.557914 -2.9596145 5.5699244 7.8690214 -6.375489 2.8150203 5.8756647 -2.5387316 0.27096277 18.404156 -4.630781 -6.3243637 2.1891053 -15.007932 10.27215 -31.746904 -4.6042533 -11.593548 -3.358713 -3.1017673 3.7393985 2.8358405 14.744942 -6.0801086 -11.511712 3.90691 1.2822428 27.620735 -8.382661 -9.346952 -10.103493 4.5140085 -2.1022139 0.88238674 -9.608106 11.866607 5.328851 1.2942833 -5.6166534 -7.2924185 12.730326 21.403131 8.252279 5.2443733 2.029596 1.6751027 2.3349695 14.379313 -22.362114 -13.2821455 -10.010959 3.3926303 -12.03914 -6.9906006 -7.4623938 9.399464 -1.8011503 12.4046335 -0.31380692 17.997267 -8.373802 -5.381645 3.2618995 13.3900175 1.6517515 18.148361 17.922369 -1.1328858 -10.817057 9.241267 -1.5938953 -4.4483137 -0.68210715 -13.62873 2.0888348 20.001192 0.51626056 1.2782443 -12.621623 13.781054 3.9903536 20.181171 2.8875341 18.087343 -6.657183 8.865636 -16.30689 0.021135941 10.395119 5.831591 8.837091	(2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.
71768083	4.431971 14.078753 3.3474526 -2.6235054 -4.0129004 -29.95442 -6.471517 -3.6252248 19.274202 15.013131 6.06858 -9.876062 -16.35677 24.392275 10.5985155 -1.2365195 21.095491 -12.112691 -41.713764 20.43446 -12.895722 -30.18135 -24.97404 -3.4459991 -23.228495 6.769772 0.51099944 24.120045 2.3475733 -14.046401 5.4680057 -0.18106614 1.4452115 16.02922 36.657215 -3.7152393 -8.242418 18.491978 -5.5778174 -2.9945695 -20.889145 8.272668 12.791563 -0.9553258 -2.6891518 -5.484632 0.26217952 6.0315547 -2.907807 32.486923 13.420022 -12.657854 19.780508 -3.1159885 21.219324 10.951485 -7.545909 21.067286 -7.816375 -0.4852836 13.709201 -16.28035 -4.3771834 22.985643 -11.243781 -6.081105 6.2534194 10.542661 2.3501787 -15.673876 -7.410078 7.9701557 -16.784172 5.2891054 8.700273 -13.145183 -21.492744 26.661694 2.253842 8.98345 -15.095068 -8.907606 -4.6000013 12.593027 7.741608 -9.868224 16.83982 -3.692997 23.107529 -10.626846 4.2722354 -2.148897 -5.710698 4.254293 -4.752436 0.2951284 6.173922 6.773427 -3.1724775 -7.9201035 12.415723 -14.121421 -24.60111 0.4919962 20.552336 13.471307 -7.6014795 -9.76909 -4.967277 13.771468 -17.688387 12.659726 12.817302 -4.411094 28.865402 -19.276632 -6.188251 4.1177464 19.202457 18.01439 15.30431 9.1587105 -18.762472 -6.829361 18.269545 -39.996025 30.906122 12.552257 -21.462446 19.712563 0.9485378 5.939929 -25.266912 24.158968 38.14042 10.522397 13.200944 -0.6227638 25.717424 26.01022 -17.081036 0.39491862 6.721765 9.024253 25.785048 -13.237654 -17.851564 25.905434 -22.693481 3.381689 6.7377043 3.9445746 -17.436016 6.5375113 4.867163 5.607332 28.919937 17.573118 30.896212 -10.42842 -29.315193 3.612041 -17.714788 -4.517575 -6.3333006 -2.5469465 45.990772 11.866307 -20.039015 -3.4483435 12.154536 19.315104 8.710144 -2.0315406 -7.985879 -1.4463074 12.310112 22.910286 -5.386572 2.2757373 -20.23774 9.863879 -21.77137 -0.8178148 7.914679 -5.742914 0.9790157 -9.713925 6.3959312 0.40258604 16.11962 13.112733 6.519466 3.2725096 6.5773163 10.1730795 10.521273 -0.46354726 5.609684 7.4545445 8.046755 0.48929703 14.16412 26.721142 13.860395 5.4003057 -0.098411724 -0.051149033 0.6378689 16.31036 2.8790457 -6.6949253 -18.076683 -16.00077 -4.8536806 12.583174 1.5849205 -3.6345415 3.6917305 -6.340571 3.375622 -11.10576 -3.2458942 11.697308 -3.743207 -22.202484 -17.02318 4.100238 9.721984 12.62985 -0.23722763 0.6868655 12.605048 1.5239094 -2.0528212 4.595186 18.99196 1.3649735 -20.838203 -18.743114 -10.323206 -4.737633 -8.256726 0.8249361 5.1868296 1.8665397 1.3727449 -2.5365646 -5.6021013 -11.255074 6.729781 5.5408306 -11.662304 9.487863 11.054923 19.241043 5.7616577 -23.755623 -6.5656333 7.3471375 -20.259298 -2.5936918 -1.9317673 -1.2962757 -4.1243215 -12.251666 9.551795 1.4075657 17.342281 -3.5022123 -0.09281938 -1.7643832 -4.883747 9.076727 28.58044 16.019474 -3.5881097 -8.66023 4.008838 1.2293782 -10.372469 -9.745665 1.7849633 3.7187047 11.226176 -19.936983 -23.990088 -7.489001 27.538624 10.526673 6.3212156 -9.285375 37.431793 0.02348263 0.396551 -29.90785 -0.30600876 -9.622183 11.907257 9.980658	26-desglucoavenacoside A is a steroid saponin that is avenacoside A lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a trisaccharide derivative, a steroid saponin, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside A.
26840	0.489335 0.9700743 -1.5915155 -8.622577 -1.0856876 -5.360354 0.15463683 4.1668816 -4.2557836 2.2195647 1.0251894 -12.230808 0.27206075 1.9066337 -1.8039279 -3.9600375 -2.7265673 -1.631238 -6.481753 1.7254155 -8.039174 -4.1225386 -3.0738788 -9.173374 -4.2125597 2.4694324 1.7496614 10.652516 -5.131458 -5.40483 0.61385804 -3.2345016 -3.5217643 6.283905 7.6171737 5.624787 -3.8997886 5.1575227 -4.4478445 5.648446 0.2625462 -4.7177978 -1.4997375 -3.0689828 -10.278231 -0.94073117 -0.4917413 3.199137 1.0237979 7.27123 3.843786 1.0552211 2.3485172 4.3012934 2.9388368 -3.852126 3.0379245 -0.5515621 0.6182986 -3.6802924 -2.3746886 -10.2568865 5.666401 11.289097 -0.1228775 3.2738438 3.7190306 0.9823834 1.440123 -1.4747165 -0.28902492 2.952702 -7.670135 2.063123 -3.3344896 -0.8185507 -3.3399906 6.249471 2.3071833 4.912663 -6.2118526 1.7750351 -1.0390635 6.0061636 2.804048 -4.4000835 3.794742 1.4935476 12.094062 -2.4184604 -1.1183422 2.2120109 1.7824285 -0.95892394 -0.06303151 4.3035192 -2.002092 1.8333788 -0.64918137 4.5164413 2.2269688 3.227564 -3.5898252 -2.5067015 -4.4468145 2.5040762 -4.081103 2.4356072 -1.0290222 6.928502 -4.9194736 -1.6745955 -8.424657 -0.34390667 -0.9541551 -1.7958845 0.81580806 4.714849 3.363506 8.73249 6.3326335 4.4726853 -4.2015805 2.0329258 -1.0273972 -8.689488 7.890146 10.629313 -2.3649607 0.2665282 11.600301 -4.1592712 -6.531778 2.9000793 2.5251186 -2.9075036 -0.81850964 3.5591912 13.604933 -2.5457206 -6.5043893 0.1263031 -1.2882922 4.7958636 5.8210278 -13.2793255 -2.950335 4.4450808 -5.301427 1.0215708 -1.2833714 -3.1139657 -9.346756 6.0646443 0.8654079 -2.3831544 3.5779033 7.0840816 8.13427 -0.072380565 -6.059682 2.011618 -2.589192 -8.077379 0.44649285 -1.2142838 5.8803887 5.6506453 -3.6385498 1.7838033 0.48286727 8.821289 -2.066763 2.6153824 -3.5626645 -4.867686 9.100838 7.15786 -11.251795 -14.027506 3.9870667 0.16017751 -2.938252 2.5741522 6.53019 4.693122 -2.7966235 3.6788936 4.028801 9.35095 3.7861729 10.893472 -2.8498538 -4.4275203 0.02064262 -0.8350217 1.357222 4.316243 3.5718145 1.2459503 -3.7704232 1.2529341 3.1834924 6.021943 -0.39078355 -4.497433 2.64822 -0.5574881 3.6858363 1.7024634 -0.4883123 -2.275191 -1.8590636 -4.670137 -1.5543741 -0.1820966 -3.2401307 0.19538435 5.956205 -1.5777686 -3.1309702 2.360299 -4.6147137 3.100393 -13.508541 1.2989194 -4.5045023 3.5687435 -5.361815 6.6706357 2.073966 1.8291438 -4.9301705 -4.680119 5.803164 -0.86334586 6.734474 -0.63048047 -1.8861656 -1.1908773 -3.6764104 2.410998 3.1545706 -1.8568989 3.8080318 1.846153 -1.5578743 -2.4616573 -5.0165405 0.6599891 4.9336386 0.25864285 0.21269295 3.357766 -1.202079 -2.3720229 4.3008423 -2.2240617 -2.4261394 1.5706859 1.3947463 -2.8088937 -1.6872029 -0.056788616 5.0134363 4.4951043 3.0824006 -1.5612895 4.571102 -2.4215283 -1.5903164 -5.218233 0.36651123 1.8005778 5.9863276 2.8564308 0.6591989 1.2511812 2.214696 -3.7163138 -7.5251365 1.7724332 -1.2044942 1.6333815 6.8616867 1.0865176 -2.7247667 -0.60948586 4.684135 2.4197333 7.548458 3.1824374 5.405327 -5.958108 -3.0571108 -10.845399 0.9758333 0.6573451 2.0631948 4.044854	Phytanic acid is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.
86583471	2.4123185 8.15596 -0.8902127 -5.508626 -1.438443 -7.3322287 0.08987118 6.266873 -0.24867001 7.515098 7.930306 -5.106106 3.3658931 4.5918097 3.1217139 -4.9595785 4.9656367 1.1810818 -14.043043 0.4097549 -2.3998442 -7.276174 -7.1571603 -6.8597517 -6.6242614 -0.6027769 1.3787838 13.550612 -4.7826552 -5.114265 -2.0290387 1.1103039 2.7846422 2.8254027 10.896327 4.7794504 0.88853973 6.2322116 -0.70632035 -1.6104624 1.0049698 -0.27912506 -1.746171 -7.712389 -9.0409565 3.4492838 2.3738396 0.9603413 -1.1249572 2.9854789 9.011105 -3.571779 7.1724887 7.6027126 7.5392823 -3.54064 -3.2851007 -1.9110078 -4.3129735 -7.582462 4.314337 -6.2396765 3.7801366 11.747707 -3.724419 3.4681673 1.9592545 -3.0866182 8.131309 0.54772055 3.756927 5.5649157 -12.278124 4.048334 -1.1839204 1.4098921 -8.310441 4.555887 2.3687537 -3.2620656 -4.52754 -1.793517 -2.8916428 1.7913221 -0.17072964 -0.095426075 5.4618077 -0.6092267 8.006051 -2.8643508 -1.680286 1.5451112 8.032483 0.606146 -2.0506747 0.5110554 8.540955 -1.4405382 5.5353155 -0.9610405 6.507046 2.259887 -8.663895 -4.7424703 -4.4875345 1.5537392 -0.2557429 -0.9241246 6.1946135 7.453029 -5.683458 0.10959414 -7.6251163 -0.95096475 2.004131 -3.3006332 -4.754696 1.0566553 5.3362765 8.866969 8.896252 2.0222635 -2.2568183 3.9825182 2.1734483 -12.962134 10.2832 9.395696 -1.7292529 9.7202835 5.044067 0.5771117 -10.407428 7.5417724 12.267804 -1.4268905 4.4699993 2.737447 17.309727 8.729225 -4.8145432 0.2736684 -1.84393 6.8789897 9.26821 -19.640036 -2.7601695 8.553735 -13.173614 3.7676182 0.34416276 0.9631025 -15.509616 4.002531 2.1569884 1.6408689 9.360284 13.521459 14.631018 -5.859091 -11.252776 3.0197284 -7.764916 -6.1672053 2.6897755 -2.9641693 7.925502 6.86023 -7.7578974 0.67746747 5.511211 10.485394 2.205925 0.35454923 -5.8573885 -3.829277 13.773885 7.657783 -1.2640802 -2.9777892 -2.1232915 -0.5138642 -6.927988 -0.86239314 8.113723 2.2253468 -0.07850219 -1.2282319 0.38186476 -0.30026123 2.0206735 12.137476 5.5244374 -3.9850647 -0.37695372 3.994384 7.72318 -0.85860515 -2.0369985 2.8299305 -4.3910837 -1.3375572 7.3401284 6.949881 2.0100842 0.2624864 1.2269185 -2.1521316 4.1956573 5.036306 -2.9159923 2.5828998 -1.1029435 -6.2329044 2.2723749 -1.1998926 1.2254676 2.1667252 11.009591 -1.0749358 -3.2101533 5.1286964 -5.371916 5.571821 -9.390969 1.108842 -4.643815 3.068956 -0.47422636 1.0808672 0.80208987 3.9439282 -4.1978154 -3.1696763 0.3552293 -0.48568198 5.3646946 -5.6836247 -5.2276483 -7.3132973 -0.40039876 3.1995587 -0.12660214 -4.2078047 2.5188239 1.6269935 -2.3104532 -1.1353109 -0.97696096 5.167162 3.4262276 -0.12556829 1.2366908 0.93721074 1.9797227 -0.8033587 2.3182101 -8.635708 -3.1747727 -0.63570446 -2.901693 -8.791726 -2.6841192 -0.9599076 3.1196766 2.8292143 5.153316 1.4630003 3.0645278 -4.3412766 -3.353939 1.0779194 5.152471 -2.7720237 4.9546 9.290376 -2.1326587 -5.2858324 2.9122252 1.5616267 -4.2015233 3.9712281 -8.159164 -1.8847811 5.564382 -5.2040386 0.11441578 -2.3931713 8.255545 4.155671 6.4479885 -0.9440713 5.3901534 0.51380706 0.2233044 -5.846135 -1.7694818 5.022093 4.987685 4.364404	(2E,6E,10E)-omega-hydroxyfarnesyl diphosphate is a terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate It is a polyprenyl diphosphate, a terpenyl phosphate, an olefinic compound and a primary alcohol. It derives from a 2-trans,6-trans-farnesyl diphosphate. It is a conjugate acid of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-).
43833360	-2.5496376 4.98813 -1.5619928 -2.7757938 2.7013626 -3.7273827 -7.166564 2.4157593 -6.193302 3.2767353 5.0917063 -3.7483704 -0.7653121 5.2980385 2.9854996 -2.4940455 -0.360604 0.6941267 -7.3885927 3.4025147 -3.7611578 0.3938799 -1.0514424 -4.761329 1.2322373 0.28429368 -3.4025578 5.945635 -0.8277027 -6.630856 -0.7422897 -3.5959022 -0.6688392 1.7283504 1.3787594 2.148662 2.6171024 6.260377 -3.6257362 -2.2003899 -5.879822 0.54580665 3.0139515 -3.4537668 -5.4121356 -2.4254498 6.1358056 -2.921066 -0.6895385 3.1174927 6.0835757 -2.054779 3.8300142 -1.925802 -2.983601 -2.5509179 -3.0306878 -3.8624191 -5.814642 -0.07899742 -1.9962808 0.44420916 1.4593223 5.4353085 1.3469442 3.293354 -2.978442 -3.6934226 -1.1820536 2.7789662 -1.8946636 4.2200027 -2.7512984 2.6316915 -2.2732718 0.9313729 -2.6048958 5.9036417 3.2788906 6.6532288 2.0439258 -1.4780039 2.1374643 0.07229962 -4.9094696 -3.1041706 5.031749 -2.3556964 7.9361205 0.800516 -1.3682585 -6.385827 0.4394389 0.26943004 -0.57266253 1.8618041 -2.3426433 -0.12222155 -3.3441963 -0.35034862 -0.09627262 -1.6365228 -3.7812889 -2.498277 0.7362559 2.8619146 1.0328765 -4.5731535 0.30958003 1.8022189 -2.9119546 -5.711266 -6.260805 -2.7394636 6.6450953 -2.002457 4.573212 1.5304638 -2.1145124 4.286544 1.4101405 -0.007827807 -5.230917 0.9632104 5.9652452 -8.7693405 4.312499 4.4212246 1.5078864 0.81659645 6.2390976 -2.2105377 -6.864028 2.9498978 3.217006 2.763547 -1.4018698 -4.2208896 0.30178675 0.67985445 -4.3894796 1.6707586 1.0099944 1.174038 8.67824 -3.592554 1.2046133 2.6064324 -6.735975 2.8252058 8.535368 -6.49618 -10.977178 1.5090108 -1.6665065 0.4760515 2.4690065 0.054084837 2.4970205 -6.9682455 0.16682653 -1.0525515 -4.9707017 -2.7892854 3.520436 -0.8085164 9.01068 4.046504 -2.4278264 -0.7146891 1.8694366 -0.039338082 4.504395 0.8293584 2.8408227 -4.8519745 4.8605046 -1.5791276 -8.073467 -3.4995003 5.236119 1.1364189 -3.7449844 -2.8393242 2.7020173 0.81143504 -6.8464723 4.087496 -0.96950233 0.09343075 5.8086033 0.025230449 -2.8766782 -0.570816 -4.239963 -3.0684214 2.940009 1.3498918 -0.91325134 1.8410482 -0.061182402 -7.889716 2.9631772 3.0615525 3.7240303 -0.8495952 0.11768928 -1.0764109 3.635078 2.7786489 -2.1057422 4.1303744 1.4282192 -0.60852045 1.8532242 1.645328 -2.6148822 5.3324685 0.0076764524 -2.357806 2.9331217 -7.265497 -3.825751 -3.0033062 -8.648142 -0.24326438 3.4292 -2.2282763 0.6982839 -0.5753347 3.8524392 7.6831465 2.5574439 -0.68562865 -1.6187749 -0.595439 -1.1759008 -0.46045014 -1.3289527 -0.25968045 1.3311651 -3.3107586 -1.5062664 -0.6913528 -1.7984347 -2.1632905 1.5002563 0.43774098 -4.924715 2.1165876 1.8999386 6.8889065 5.101034 0.43090963 -2.6099389 0.33477375 3.7560225 -4.5716314 0.38407758 -4.3694134 -0.26087376 0.5355143 -5.048092 -0.9115052 -1.8465489 -1.4915829 -3.9330533 0.5157274 2.2241015 4.177592 1.549942 -5.436389 1.783746 6.848625 11.095926 -4.1133156 1.4879835 3.1597922 -1.6776023 -2.564225 -6.1649175 -9.137756 -6.606562 5.3511043 3.48528 -1.4787463 4.940566 -1.9685159 4.5662694 -0.08074367 0.9228016 1.7277253 6.3919783 -5.0859604 2.848185 -5.8012047 0.05715315 3.2390645 1.8605618 3.4038305	Diphenhydramine hydrochloride is the hydrochloride salt of diphenhydramine. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug and a local anaesthetic. It is a hydrochloride and an organoammonium salt. It contains a diphenhydramine.
5489007	-0.68527627 3.2690547 -0.9508876 -6.5391483 -0.8521578 -6.8320904 0.44962773 4.2342935 -2.6556754 0.6319338 2.4189818 -5.999487 0.99039626 -3.7445738 -1.9441605 -4.2142034 -0.44789523 -0.7702621 -6.9003744 4.4679 -5.8521338 -6.175575 -2.5467362 -6.880249 -2.147813 2.6271417 4.1351633 2.3907113 -3.6259198 -6.7995987 -0.3214844 -3.0610335 1.648039 6.81129 2.6091611 5.243761 -0.3432125 5.554199 0.6213765 8.019079 -3.1277602 0.23891647 -1.3185372 -1.131493 -8.203895 0.57191885 -0.17585985 1.8565353 -2.6986675 4.875944 4.4712286 2.237609 0.8256613 4.1946507 4.218228 -0.36094382 3.063495 0.93669474 -0.0026158541 -2.7796705 -0.25541252 -3.9383671 6.0239124 4.956336 -4.741863 3.414102 4.137828 2.3401423 0.70849514 1.3429646 1.7313361 4.97197 -6.18378 0.37592825 -3.6107647 -1.369917 -4.017684 -0.32668674 0.66571033 5.1650596 -6.3317833 -4.9328294 -2.4130738 4.649736 4.0090256 -3.9695873 -1.6218803 4.3295603 4.238736 -0.19073129 -1.3351462 1.0604178 -0.4007995 5.390956 -0.06659876 1.509275 1.4648145 -1.6508299 -2.9327512 0.98768836 2.5658448 1.609282 -3.6352253 -3.2725894 -1.2945439 -2.236204 -3.3889399 -0.62922233 -1.400685 3.84714 -4.0491433 -2.8259223 -5.2368255 0.6873021 0.4689612 -1.7952911 2.172504 4.343112 0.6455209 5.181667 2.1594725 -0.32227018 -3.8319402 -1.2543715 1.9168004 -4.70764 7.3859944 6.9911394 -1.6209171 1.8460337 7.357788 0.93508196 -4.5282464 4.5524774 5.4345164 -1.4437422 -1.9677986 0.19162624 11.797909 -0.06844861 -0.8108449 -1.5880065 1.3100178 5.1430473 7.3159 -9.238027 -2.6806164 4.62621 -4.430321 0.70494163 2.2371316 -1.5550503 -4.5278926 2.423271 -0.4482143 0.5484972 6.824078 4.026479 5.851135 -2.6782184 -8.408379 0.16656287 -2.558553 -4.551006 1.3734988 -5.997836 8.95895 3.6032486 -4.7308307 0.40058357 -1.437843 3.5525453 2.592388 1.337738 -0.6679309 -2.245646 9.959032 7.058788 -7.584597 -8.641362 5.1815023 -2.460368 -5.1400785 3.360002 5.468713 3.7577941 -2.8948462 0.41897374 2.5491598 4.3952518 6.1283746 5.4970055 2.0207734 -3.9173183 -2.3045442 0.5557121 3.382023 3.273764 1.706293 -2.2121582 -5.7144785 -1.7407978 1.8329043 4.5679436 -1.83434 -2.060011 4.1500263 2.6012907 3.6355555 3.4557517 1.5341011 0.68701947 0.1372846 -1.731011 3.3517237 1.7663261 -6.404982 -1.3037235 4.4251323 0.6229256 -0.67984647 4.525592 -4.697405 3.963397 -7.6017184 0.99693495 -2.7815409 4.1754813 -5.87819 3.5341475 0.23932084 2.5865645 -7.0850387 -3.7919881 2.2108326 2.000462 4.052198 -0.15575796 -1.6818408 -0.10721747 2.3783915 1.070253 -0.80910015 -0.1010513 1.6771815 -4.0073442 -0.8513336 -1.4628457 -4.017662 1.2864199 7.320064 2.2112179 -1.440381 2.3851292 -2.904612 -0.16681238 6.662454 -2.9337204 1.4510992 -0.8688613 0.9497866 -6.1514964 -1.1197845 -0.021422924 1.1647512 0.9828514 3.518159 2.2953818 4.871693 -3.991 -2.4157336 0.53745437 4.1095376 4.1441827 5.1770873 -0.7299442 -2.0937872 -0.17733291 -2.432633 -1.2948067 -5.397415 1.1152399 1.5164373 1.2247697 5.5002713 -0.97493577 0.61130476 1.100611 4.080078 -1.83176 9.463873 -3.1701858 5.185945 -2.7371159 -2.1693184 -7.058655 1.0015942 0.43282413 5.1229343 3.439199	Norophthalmic acid is a tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has a role as a mammalian metabolite. It derives from a L-glutamic acid, a L-alanine and a glycine.
91511	1.1637998 5.1470084 -1.7896761 -3.9518664 2.3539686 -6.1186895 -7.8028903 5.369609 -2.3416088 3.4648736 4.397256 -6.9084177 0.26361758 6.85826 3.0669143 -1.4803898 2.0451255 2.3694518 -10.944613 3.934048 -5.7016134 -2.5931652 -5.4732637 -8.503719 -2.854043 0.057636023 -2.7273436 10.743906 -3.8464515 -3.0408714 3.4283652 -1.4273572 4.0407615 2.8436732 2.2626617 2.1828573 0.8663711 3.7357054 -2.5371964 -2.2000763 -6.097845 5.2742653 2.999141 -2.7917624 -1.9683421 -5.700721 8.081289 -2.7596967 -1.5437841 6.611154 5.956392 -1.2226671 4.4393315 3.1321025 -0.45536768 -2.1603563 -3.4138489 -3.3466907 -4.8357477 0.5920626 -0.8111271 -2.9698963 -3.7412064 4.4333744 1.2053576 -0.5721282 1.3372729 -1.3893814 2.2592576 0.9700539 -1.1746529 0.47633395 -1.222426 4.42517 -0.061072074 -1.8111478 -5.834345 8.604772 4.3048744 4.442555 -0.29216653 -3.1308284 2.20775 -1.6603248 -1.8304809 -2.2831817 3.545523 -1.3672467 10.473654 -4.6728215 -1.568783 -5.3226686 0.02525545 -1.155412 -0.7699382 0.34734833 0.8081706 -2.5490801 -3.783821 -0.39900765 -0.9182766 -3.0782504 -7.526889 -3.1746883 6.252178 4.069855 1.7203593 -6.1988015 1.28767 5.7273984 -2.8977368 -2.709763 -4.572378 -1.5390676 10.7569 -4.462956 2.0219865 0.46457842 3.8846538 4.668596 2.604025 0.5098668 -7.7362785 -1.6890682 9.144534 -11.639938 7.144125 9.124228 -1.0303149 1.80707 4.311137 -0.13700634 -6.563023 4.1108084 7.394622 4.494718 0.32458892 -1.9255738 2.2209015 4.166388 -0.89935684 0.16553797 0.9286796 3.9986112 9.52485 -7.6937585 -0.69281745 5.8911266 -7.6186614 2.6692812 8.954039 -3.465124 -8.404438 0.09865163 -2.6720254 2.3822124 6.5061493 3.4420614 4.664235 -5.6142335 -5.253639 -2.2041216 -4.949585 -3.9839332 6.4870577 -2.7431576 13.095624 5.709679 -3.9032986 -3.9043982 1.8607007 0.9286032 6.953831 -3.2776875 0.8809327 -3.542865 4.0208716 -0.5825486 -7.01284 0.38745543 3.5298376 0.56017745 -7.772784 -2.104736 4.6052165 1.7552316 -0.23606597 -0.6399745 -1.1819842 -0.018240675 6.340436 -2.352121 -0.8278871 1.0029751 -3.8765485 -0.50220835 -0.13901606 0.48608667 0.26905385 -0.13906492 -2.029819 -8.163461 1.0262849 5.718468 2.7691753 0.37113506 -1.5397093 -2.4751663 3.276223 2.4976864 -2.5028234 2.2829533 1.8561943 -1.5852299 1.8635874 4.163055 -0.62354165 1.3497504 -0.615844 -4.137877 4.4834867 -10.172844 -8.918501 -1.579024 -8.021495 -0.51875854 3.998165 -1.6503892 -0.046068612 -2.8809786 0.2325137 6.6287785 2.682052 -1.4753357 -2.8751225 1.1778919 1.6225164 1.7327095 -1.4935493 -1.0732197 0.5935905 -6.21793 -2.2201016 -0.16046353 2.238851 -2.0464876 4.9954743 -0.55972224 -4.212258 2.3603387 2.5189886 5.944911 4.0606694 -0.18077382 -5.7349625 1.5160158 3.928911 -9.523332 -2.6439319 -6.090938 -2.5544474 -2.926305 -4.1534514 1.5772123 -5.5048656 -2.9287906 -2.6461544 0.67795515 1.893922 5.3943567 2.3375926 -2.2482822 0.8367928 3.6800036 14.405358 -1.3541702 3.1223063 1.8626616 0.39359716 3.0493042 -6.0892153 -10.4917 -5.3531384 7.2917094 4.222654 -5.0593777 1.3395957 -3.292917 8.126404 0.13787568 1.7202116 0.32925135 10.480635 -2.312369 4.619416 -6.507953 0.64820725 -1.557902 -0.32808524 5.8180323	Bisphenol F diglycidyl ether is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It derives from a bisphenol F.
6724	-2.0851176 3.6237724 -2.9845936 -1.5405132 -0.3272838 -4.165183 -4.3990254 2.5617802 -1.4682436 0.8148514 3.2423713 -4.0598946 0.5710213 5.590116 2.4444902 -1.9353402 2.2232733 2.4407 -5.939524 1.4930782 -2.5309896 -1.2069986 0.8513328 -3.2209299 1.729843 -1.5249565 -1.6753966 4.643722 -1.8672311 -3.6377296 -1.7641383 -0.2964594 2.1874352 1.3482704 0.16115938 3.419819 0.7613859 -0.0973407 0.4183997 0.06405571 -0.25124228 1.3425224 1.398987 -4.154001 -0.7967155 -2.1583638 5.709929 -2.725082 -0.78171015 1.0661051 4.86784 0.08813495 1.3399212 3.1547008 -2.9192257 -0.53344023 -3.2509246 -5.016807 -2.7835145 0.18281086 -1.6286825 1.8040484 -2.2751775 -0.2857552 -2.7014186 1.84677 -0.25959504 2.4928517 -1.9635775 4.1329255 0.6691818 1.6444994 -0.096879005 0.032758594 -0.9578712 -2.3655336 -3.6870155 5.313321 5.831902 6.843118 1.0943363 -2.508191 1.5316392 0.48797724 -1.871878 -0.12757868 0.859908 -3.089952 4.946102 -2.8091695 -0.7476362 -4.8489547 -1.1203297 0.97200185 -0.012929656 1.1251423 0.81979203 -0.28969532 -4.105955 0.44911695 -4.003849 -2.9031255 -4.28987 -1.3650242 4.717972 -0.044391945 0.3871305 -3.785114 0.98609716 0.004804522 -2.46289 -3.4808118 -2.5508494 -1.53777 5.2166862 -1.6993241 2.2632089 -0.39484754 1.630243 4.2309914 1.3648474 -1.141436 -4.447363 -1.0230951 6.1786737 -3.58298 3.6016943 3.5071797 0.12899038 0.8936369 3.7148304 0.7393593 -4.812732 -0.020682305 5.7772527 3.00358 -1.394671 -3.7185035 -0.6426716 5.8620462 -1.8511891 -0.916654 -1.9939681 3.2280788 6.1740723 -2.2956955 -1.7371353 0.21838182 -4.130369 0.48825502 7.5413623 -3.9872372 -9.761004 1.8026066 -1.0243016 -0.6495766 2.5116806 -0.36128235 -1.8045297 -5.938119 0.53833306 0.5273162 -3.4657273 -1.0804461 4.1295238 -2.1850557 6.4219527 2.1507618 -1.9177969 -3.6335254 -0.7811947 -1.4121816 3.6808672 -1.5924658 1.4849513 -2.72974 2.8469253 -0.88497186 -3.018481 1.810237 5.2836547 -0.893929 -4.3968806 -2.0660708 1.6677773 -0.40735698 -5.5423083 3.8220377 -1.918241 -1.1510624 3.8555803 -0.87189966 0.5180867 -1.7989618 -5.231186 -2.5412097 2.7949357 -1.0490103 -1.563266 -0.3674245 0.71977025 -8.249491 0.87857485 2.2218323 1.4011142 2.8688645 0.13256931 -3.5318656 4.852461 0.9606273 -0.23780859 6.859765 1.4765927 2.9068255 3.4272976 0.82645404 -1.0817056 2.5902221 -1.0110959 -2.312432 1.1205097 -6.548156 -3.1298254 -2.6623805 -4.3745356 0.009495676 5.714081 -2.328269 1.8419375 -4.209457 2.300713 6.769972 2.5971737 -1.8951268 -1.8465133 -0.63979536 -1.8582834 0.13506047 2.2976298 -1.445649 -1.2799664 -6.058408 -4.401413 0.36979294 -0.59880686 -3.20366 3.905616 -0.55592895 -3.1487312 0.7811824 2.5782433 3.8493319 3.1650581 -2.0037055 -2.272018 -0.019397356 2.9996328 -2.9156387 1.4947383 -5.0563993 -0.49643022 -3.5436409 -4.880783 3.068673 -3.905223 -0.76077265 0.004876077 1.1977134 0.15706378 3.0140572 2.207732 -1.2861166 0.54181325 7.1067934 6.9952984 -1.3765992 3.231777 3.0960822 0.53593063 -1.7789309 -6.4644094 -6.289948 -3.7953024 5.841359 2.9625454 -3.2710805 2.0320485 -0.5940817 4.816174 0.6542318 -0.22315891 1.2735322 4.8268766 -1.6729008 1.5669613 -3.1218896 2.4816756 0.27919367 0.64003193 4.530291	Acenaphthoquinone is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.
6297	-7.569271 8.009358 -16.206045 -3.3502333 3.7619538 -25.700678 -19.397223 6.0877476 -4.0078707 11.870872 21.770536 -29.97191 -2.6448832 24.916471 21.136269 -4.2609262 9.798309 -5.0502505 -39.038307 13.156817 -16.890583 -10.353181 5.055691 -11.536958 5.5836735 -4.4621124 -3.8175936 17.158127 -17.736832 -13.883279 -8.644241 2.0715296 6.8433294 18.60727 -4.1390157 17.054781 -4.959441 10.17995 3.4593134 -2.973537 -5.42454 5.230736 -0.15733531 -5.622772 -4.8526626 -2.1342273 26.188543 -16.136293 -5.054924 21.045914 11.1188135 4.865033 12.156527 11.930758 -1.9695164 8.373301 -23.439144 -4.262105 -12.964195 -8.094721 6.6242414 -4.2547727 -1.1068776 -3.2045257 -13.736296 2.4598143 4.089463 12.144695 -4.263795 11.838781 14.129761 -5.1324596 -4.969052 -0.074952334 -8.943083 -10.540633 -19.088226 21.264627 31.903141 29.623688 9.855621 -15.65022 -3.807408 9.613828 -4.1255016 -2.1972625 -7.2345014 1.4430721 21.302042 -7.349975 -3.372269 -15.233369 -12.332018 2.927016 5.621016 7.064771 17.042921 -8.129666 -13.777471 8.516411 -15.173919 -10.34049 -22.783665 2.591517 15.646689 -2.9427013 -1.7464356 -13.689214 8.904359 1.2597473 -30.11565 2.7845874 -3.942889 -9.972711 18.648624 -4.9249883 9.916043 2.7521076 -2.0033975 27.173086 13.064785 -5.9591784 -16.345053 -17.93744 22.827257 -7.256763 18.370094 10.232639 -4.534744 10.509623 10.689667 -0.6138216 -13.027722 7.177957 13.955303 1.5143106 1.8058465 -18.928888 7.2943907 18.812399 -15.008671 -8.722804 -3.3004992 3.049059 32.910397 -8.004779 -14.153275 8.91372 -17.04113 -1.4294237 27.572388 -18.246313 -20.55784 -3.8843117 -8.08369 4.7103767 13.569859 1.519064 0.20032433 -11.706333 -0.7103717 -2.411024 -17.047905 2.401588 21.460573 -10.599511 24.021282 7.624259 -8.483586 -14.68276 6.0958924 1.9753478 20.521029 -4.934052 5.3528705 2.6965003 21.526402 9.533134 -9.973464 0.85674655 11.52663 7.6318884 -13.718368 -9.472445 11.499455 5.3687963 -14.863637 9.805659 1.9121119 2.1267078 23.655931 3.4359283 7.059807 3.8033152 -17.91875 -8.533194 8.774273 -2.6746726 -5.364256 -11.995111 -1.2032732 -35.114212 11.627144 9.257548 4.081002 9.873573 -1.2080016 -5.9761596 21.0011 14.393969 -14.496848 25.44079 1.3844904 11.302705 12.457368 6.2349777 0.4253785 11.406942 -9.134934 -12.998529 -4.4219217 -26.384228 -17.819462 -3.5808294 -13.343047 -6.7232256 21.384558 -6.969004 11.75304 -11.162284 9.242946 33.41327 2.4454682 -2.5464058 -9.829042 4.49134 -2.194983 1.6595461 -0.505168 -5.323085 3.8641357 -20.211052 -8.916577 5.532379 -6.8376102 -4.7640934 21.523342 -7.1245155 -6.051371 7.2739644 -1.3598535 19.072132 14.803356 0.7865655 -17.475145 0.974579 6.831041 -12.201872 5.43117 -16.079924 5.5893955 -13.975756 -6.5417166 13.802354 -19.35175 -4.2504435 -2.4023676 8.975409 -2.7212958 18.978722 6.05619 -7.0615497 -0.38234365 32.709183 28.649261 -13.055655 12.169166 11.146107 12.258532 -5.3550363 -23.517473 -22.30235 -10.094849 21.361837 26.400558 -21.294365 19.640814 -1.5150988 19.259718 1.3433154 9.659737 -7.9908724 21.22646 -9.237048 1.962574 -11.154214 2.3580778 6.37592 10.04994 8.45697	Trypan blue sulfonic acid is an aminonaphthalenesulfonic acid that is the free acid form of trypan blue dye. It has a role as a dye. It is a member of naphthols, an aminonaphthalenesulfonic acid and a member of azobenzenes. It is a conjugate acid of a trypan blue(4-).
5282906	1.540937 3.0489974 0.4182148 -5.4060235 1.1814275 -4.663202 -1.1723237 5.135453 -4.489128 2.4880111 3.7920032 -8.130853 0.9530165 -2.7381728 -1.9096088 -2.9927003 -1.8707716 3.5866158 -7.8879957 0.07689564 -5.281092 -4.37694 0.15878415 -11.045922 -2.1246307 6.071887 0.91660947 5.7789006 -4.86832 -4.2755075 0.78746796 -3.981662 -0.16359441 5.1753006 4.7938266 5.4082494 -4.377209 10.709516 -2.0187972 7.0655236 -2.4804897 -6.739619 -0.47388834 -1.553687 -8.031623 0.13076106 -2.2991402 2.7544122 -0.8110291 5.8758225 5.448437 3.437564 3.8891344 4.922801 4.097993 -4.9802456 1.6130902 -0.65605485 1.1186795 -2.3990834 -1.9615297 -9.194653 1.8612846 10.331819 4.281759 1.1954299 -0.008187816 -1.033679 1.7706981 -1.1696017 0.31648445 -1.2046077 -3.7265832 4.5853605 -1.9089226 -0.06834344 -0.6105002 4.188032 0.94060755 1.2695051 -6.087572 -1.937499 0.6665279 5.59645 2.1058273 -1.782724 2.4379303 2.8364453 9.778707 -3.794479 2.3122585 4.5309763 3.8005908 -0.44685242 1.0289619 0.031818032 0.6941375 -0.62099683 2.8647037 6.0053964 4.5201254 3.984039 -4.4699173 -1.6259207 -6.203778 3.972697 -0.08144537 2.8033092 2.232033 6.8480277 -3.8089652 3.7983782 -5.9587603 -1.0367465 0.8802235 -1.5496533 -0.6451892 3.8485634 5.1593676 7.994351 8.423662 3.8544042 -6.4733334 -1.1021572 2.3095272 -10.08143 5.673152 8.908827 0.36975244 3.6132371 9.523179 -4.484648 -3.9526186 3.4692202 6.0008235 -1.7389815 3.1775868 2.2373593 11.723986 -1.3887509 -5.7526436 1.2824601 0.21580172 4.614955 9.492413 -12.360858 -4.484305 7.851655 -5.5929656 1.7532779 2.2228234 -0.6626196 -5.8745522 2.8084183 -3.506759 3.0415063 6.0482984 8.054414 10.797833 0.17788783 -7.68271 1.9108837 -4.3188524 -6.0201087 5.450678 0.67511 6.0204973 7.0163617 -3.7174704 5.2100487 2.6213188 8.010541 -0.73235065 0.6391292 -2.3180175 -0.7850969 11.8252735 5.2621427 -10.71014 -11.665628 1.6002523 0.18021852 -5.1888843 1.7559135 6.5207424 4.071769 -2.2101464 0.14866918 5.0325994 7.4837008 2.635932 10.255551 -2.1136954 -1.301663 -0.5821047 1.4358695 0.6896195 5.579225 3.8943381 0.52350116 -5.775128 -0.31615427 2.6277022 2.79059 1.0702868 -6.384899 0.9538146 0.41151753 0.96361554 1.2998403 -2.1874146 -0.8357365 3.9905775 -6.653691 1.0278788 -0.7079753 -7.036562 -1.8064096 7.224517 -3.5142763 -3.3072762 4.850429 -4.266593 4.2633476 -14.752015 1.4943697 -4.6687713 1.1467453 -5.7016 6.588209 0.023583237 2.1665964 -4.729665 -3.2556832 0.8229052 -0.049959525 8.140907 0.47684473 -3.7327147 0.7193169 -1.3262488 -2.366155 2.752457 -1.274255 3.2264128 2.029821 1.7928494 -2.6681345 -4.054946 5.239523 5.2246313 -0.40098432 -1.6418363 3.0079713 0.2182996 -2.4589756 4.8487906 -6.147544 -5.0039268 -2.5235941 0.9628838 -4.8693304 -0.823935 -3.6939728 3.8089113 0.2340366 1.6969666 -5.5559325 6.526646 -3.0615273 -3.426381 -3.3211703 0.5124446 2.4587953 1.442962 7.9773817 -3.834376 -3.5204396 5.2229276 -3.6567256 -4.9491825 -1.1438535 -1.8687823 -1.3638799 7.5914392 2.4934368 1.162229 -0.27688527 5.2864614 4.592173 7.1760454 1.0278382 5.2663865 -1.161044 1.6214645 -6.915368 4.255479 -0.97655386 4.380061 4.238553	2-hydroxyheptadecanoic acid is a 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. It derives from a heptadecanoic acid.
71728453	8.2241745 19.106478 6.719659 -8.245411 3.5596788 -25.797668 -4.37761 15.393351 5.731486 14.286152 18.535122 -12.749489 -1.0172886 6.3852706 6.007721 -11.746631 5.6693277 -2.3055959 -29.955692 12.151883 -21.122349 -18.99221 -19.701483 -16.754103 -17.679287 6.4758625 6.0780916 18.741518 -8.415609 -16.206068 -2.8636253 -3.2213373 2.776021 15.869888 19.603153 7.8732886 4.262369 17.608105 1.229314 6.1830063 -13.359631 1.3255982 -3.198856 -7.976997 -15.62176 2.191508 7.9770074 -1.0172843 -4.7184334 6.0518675 23.704453 -2.9102829 13.191197 11.247019 18.887737 -3.9744694 2.7300954 -2.370959 -9.630053 -11.977717 6.581366 -9.654894 8.144833 12.039825 -5.1191497 0.74621207 8.795967 1.6062198 6.366325 1.0176084 2.1215315 9.068061 -21.621662 5.534511 -3.7545526 0.77338433 -21.073215 6.058124 5.968421 6.133907 -8.999829 -12.274173 -3.063867 7.0972586 3.4610097 -3.3685699 10.174448 8.627577 13.743057 -6.6186624 -4.6822395 -0.45110518 5.1542487 5.2257013 -9.284185 0.67373914 16.482365 -2.984007 3.8751924 1.6892514 10.60822 6.7265353 -10.670001 -2.3729408 -3.1675117 -3.775172 -0.2489588 -4.02007 7.409583 21.286163 -17.5454 -5.1557417 -12.165134 -2.6590483 15.832813 -0.48511824 -2.4403865 0.2939388 14.055874 12.841613 18.708652 -4.284963 -22.68803 -1.3484013 11.082594 -22.855278 29.307413 15.55758 -1.856249 19.884241 11.5595045 0.5762201 -18.969389 19.408077 23.914316 2.8014312 7.765166 -1.0016184 27.654194 15.971728 0.06483093 -6.417386 3.3464549 17.62545 26.695942 -23.5409 -4.054298 25.592705 -19.924131 2.2978601 12.725771 1.9005755 -22.286041 0.7037249 -2.8486257 3.4999108 17.703215 19.28951 21.92505 -10.891631 -15.046962 3.5633013 -18.766937 -11.522216 8.037569 -13.820448 27.08485 12.69042 -20.428617 -1.4610947 6.362612 12.665554 10.931789 -5.886361 1.0645919 -7.7926717 22.614244 11.416672 3.1698232 -5.8504114 2.5279355 -0.91044205 -8.574395 -2.6513336 9.846619 -0.67409843 -4.9571567 -2.1371822 2.8111892 -1.0401112 15.656838 13.102678 3.8578112 -2.7699494 -8.30281 4.621105 5.138664 -4.605894 -3.3181121 -1.9284855 -10.035512 -10.007507 10.8314495 19.378214 1.0989904 3.678486 4.830201 -2.4249055 14.302792 14.173284 1.8435584 2.5567102 -0.4943679 3.928845 1.2290452 10.258961 -4.577822 6.0594306 12.789685 1.6880647 -1.3198606 -7.119406 -10.546358 7.476636 -15.990616 -9.921472 -2.4324257 1.0099149 0.6084535 -1.8580471 -1.8655243 14.023496 -6.790011 -6.8071504 2.503701 1.8129902 16.715195 -6.7765145 -2.7985194 -5.260898 8.762193 1.1344435 -2.276387 -8.009688 12.131905 -1.8793759 3.1130257 -4.5272956 -3.9960563 -1.6964039 14.160107 7.867223 5.6276917 -0.11367981 -3.161643 8.481159 4.7630744 -18.818686 -3.2594306 -4.525589 -1.0752891 -9.319838 -2.4633863 -3.5013587 5.495963 -2.7176096 5.7895126 5.781724 10.205896 -7.032359 -0.29476666 6.7131305 16.52413 1.6280153 22.009275 3.6641219 0.63456136 -12.444573 -0.8887637 4.1133757 0.96986586 -5.525912 -9.6159525 -0.5502774 12.550903 -9.575766 -0.3399787 -7.145609 7.14155 -4.7719626 19.771994 0.72794765 14.369331 -6.5836835 2.837359 -17.463736 -3.8911507 9.420285 7.9396696 7.6647344	Mesaconyl-CoA(5-) is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of mesaconyl-CoA. It is a conjugate base of a mesaconyl-CoA.
28417	5.06541 6.7280445 -2.508406 -1.5412474 -3.9454205 -4.4659033 -9.818324 -2.1676402 1.3463094 8.791629 8.421675 -5.5795145 0.2093682 11.989996 3.395382 -0.23415059 10.324046 -0.24335569 -10.651152 5.82438 -4.173668 -6.160256 -9.370408 0.12875462 -7.6921005 1.9803368 -2.4072626 14.166095 -2.0397792 -6.3019342 1.3312447 2.1303236 -0.7216678 5.7060328 8.124228 -0.39633754 -0.8985902 6.6696424 -4.0532494 -1.9939389 -5.978225 1.6033401 10.980711 -2.7793047 0.0062605888 -3.8500397 3.9747744 -4.7910085 -4.022026 2.705986 5.75072 -5.315771 4.964627 -0.42007652 0.4097024 7.8764763 -0.70401937 5.546982 -2.439364 -0.53679156 4.802934 -6.8435793 -4.6722856 11.171274 -1.8653855 -2.3564713 1.9233466 3.3193269 1.4782802 -2.2291348 -4.1538053 1.8891561 -4.513508 -0.8845097 4.436443 -3.1659203 -1.4185393 9.819696 5.469799 6.541475 -0.9157666 -0.81353796 -0.5910453 9.581749 0.16911379 -7.4264607 5.1237183 -3.7859385 13.377764 -5.2875676 3.7684622 -3.3567626 -4.870484 0.49254173 -3.615485 6.291531 -2.0286124 0.8257055 -4.1355553 0.45631754 0.5357326 -9.474049 -8.127341 0.36306104 5.293643 4.595116 -4.776362 -8.638356 -6.1095986 8.011622 -8.288223 2.9138873 4.951319 -2.3547482 9.048222 -3.7903252 -2.1122184 -1.5398694 4.5365853 7.3754363 2.667822 2.3967874 -4.908217 -2.223397 9.26385 -10.522404 9.188225 4.494431 -2.2245831 8.631402 2.2333603 0.6122636 -8.088718 -0.44641554 8.69239 3.6581206 5.4515114 2.4633503 6.9626994 7.213835 -5.4274454 1.1617405 2.765617 3.8380103 -0.75203705 -5.492623 -7.054692 4.05118 -4.728115 -0.4563033 -2.7931314 -3.778789 -5.594688 1.6571285 3.3820238 -1.1017958 3.2466733 4.0801396 3.1186702 -2.6506333 -2.2572572 2.5135639 -6.8886366 -3.2636306 -9.187032 -3.0281904 7.462298 0.94391024 -2.767702 -2.9811864 -1.8396709 1.9173145 2.4169185 -1.5709257 -1.1567322 -2.9731014 0.2742931 4.608134 -2.8586485 4.066045 -3.3075705 5.656637 -7.7365236 -2.4929748 6.601001 1.0201648 -4.9804583 2.631552 1.4818416 2.703206 9.661541 4.876275 3.1074574 -6.235493 1.5732634 -0.16127867 6.8944254 -0.85599554 3.1166425 1.5713159 5.0216813 -0.90195334 4.729362 5.5103965 5.8525896 6.608569 2.9126332 -1.034934 3.0434043 5.518176 -1.3913093 1.6130596 -2.8790567 -5.5707245 5.0694284 2.3161716 1.5272719 -1.3965287 -1.3168888 3.4143305 5.7752852 -8.502873 -3.6507227 -1.9086934 -0.116888195 -6.820645 0.14917609 -1.9499147 1.4243139 3.8575056 -1.0877333 1.5053684 5.5106378 -2.7274482 2.4386373 4.6969905 1.5525682 2.2529702 -1.4612257 -8.07087 -3.3783665 -4.213604 -5.957552 2.5173676 -6.3842607 -3.019105 1.7217572 5.286839 -2.8604143 -4.5910954 2.2079184 1.6014389 0.49596113 2.6955 -1.161972 5.8109207 5.4427385 -3.306502 2.707262 -0.56445396 -5.959716 2.0851958 -4.68989 0.77788997 -6.3813357 -6.3251424 0.6667249 -3.0063732 4.148807 -0.85465276 -0.7944991 -1.6057281 -4.2232137 11.131336 9.9479265 -3.31923 -1.40578 2.590187 -3.350489 -7.257348 -10.297146 -6.441869 -1.543546 3.5971217 1.2602025 -6.2346077 -10.146569 -1.0357343 8.788562 3.577631 2.5477183 -0.056009144 12.785549 0.80128914 -2.3162713 -9.082304 2.0168047 -2.0735824 2.2778344 5.071564	Danazol is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as an anti-estrogen and an estrogen antagonist. It derives from a hydride of a pregnane.
13495850	-0.74847525 1.7842852 -1.7765021 -3.5620015 -0.7193285 -2.6168585 -2.7894266 3.0368571 -1.3437245 1.5223305 2.9414876 -4.791503 1.7031353 4.0081444 2.4196508 -1.9217697 2.395474 -0.9950136 -5.2009697 2.1564991 -2.2680254 -3.2902954 -0.19515721 -3.9568381 0.2596462 1.0978204 1.3467407 4.146011 -2.765336 -4.4988737 -0.06281099 -0.8615078 1.767988 4.447962 -0.49018976 4.715233 0.23654957 3.3521948 0.3677365 1.0531026 -1.9821968 1.331755 0.89841175 -3.6594226 -1.4240204 -0.6625185 4.3467793 -1.7474124 0.74862856 4.829997 3.379203 -1.1681885 2.3619578 2.9783401 0.72682524 -0.6282767 -0.57005 -1.1698337 -1.7201152 -0.81548625 0.6638125 -1.5053003 0.49440217 1.2662387 -1.5551778 0.28302032 0.99653465 1.5842614 -0.54622024 0.59623814 2.8993726 1.4746289 -2.432219 -0.42807364 -2.026687 -0.46227103 -2.6810706 2.306234 4.2355204 3.7410624 0.4245009 -2.080974 0.024473367 1.5059414 0.54900175 -0.9461625 -0.68200547 -0.25847247 4.3592587 -1.9123307 -2.4001439 -1.4273136 0.2100728 1.0319061 1.788664 1.4263257 1.7813385 0.3211112 -3.2684987 0.93445426 -1.2972958 -3.7584274 -3.6176212 -0.5521803 0.37554854 -0.3362575 -1.1060238 -3.138114 1.227165 1.1934595 -2.6745083 -0.53060246 -1.9847527 -1.6597867 1.8169014 -2.242307 2.00328 1.250872 -0.6578985 4.6479125 1.5923202 -0.7215686 -1.1707244 -1.6335909 3.440997 -3.9221382 4.1646123 2.629578 -1.2197583 1.2655183 3.5399613 0.59369195 -4.320397 0.12933457 3.833773 1.2935914 -1.3999755 -0.7691561 5.0463033 4.277104 -2.583236 -1.7867849 -1.8440925 1.5537807 4.7928295 -6.124761 -2.1987238 1.311954 -4.165998 0.9722924 3.4579914 -2.6187863 -7.5284905 1.3775297 -0.053875156 -0.6379268 3.1164815 1.6005127 1.8080132 -3.9755 -3.1805048 -0.65372586 -3.072945 -2.1037865 3.5156846 -2.459209 4.0355325 3.3064942 -1.889509 -0.80646145 -0.28929088 -0.7845181 3.560293 0.06141559 1.1222599 -1.6812637 3.5814173 3.7185416 -2.5173855 -0.23424861 3.87154 -0.07213116 -2.8690524 0.3196173 2.154705 0.896286 -3.6838305 2.2038732 -0.24164328 2.285805 3.817274 0.0803995 -0.62927896 -1.0590942 -2.4162958 -1.4279542 0.41859585 -0.12922725 0.8445708 -1.3998345 -0.7244681 -3.0543568 0.529842 1.9568588 -2.885753 0.37555665 0.7917684 -1.1155905 3.1136668 2.4544187 -0.41632527 4.8214035 0.5251449 0.10243623 3.0442972 -0.2585102 -2.035278 2.1178627 1.0492859 -1.3668172 0.7878221 -2.3730888 -5.6779413 0.44195747 -4.072087 0.28105745 3.9751413 -0.9706617 -0.33697632 -2.1124518 0.7375916 5.362147 -0.15659074 -3.373473 -0.47208613 1.0181922 0.036093682 0.8434862 1.3858591 -0.43298787 0.89551604 -1.4820527 -2.2916806 0.44778073 -0.75689244 -2.273495 2.413014 0.20332573 -2.836694 0.8479909 1.9185928 3.3710947 2.4684267 0.026117815 -2.7574651 -0.6897915 2.717465 -0.8613449 0.2330387 -4.333493 0.8244572 -2.7110848 -2.5023155 2.7234533 -4.7230167 1.6185784 0.23450005 0.048424065 0.054289408 1.6071012 -0.11921546 -0.48976263 1.8928969 4.223069 4.4961414 -3.581313 1.1545247 3.1081502 0.9996552 -0.18937595 -4.867131 -2.135705 -0.4414799 2.69077 3.5307436 -2.0801 1.1006982 0.27796075 3.6664913 -0.82082045 2.603197 -0.4748994 4.1374135 -2.2569885 -0.026210539 -4.464016 0.6622158 0.7462868 0.55016124 2.5544343	N-(3,5-dimethylphenyl)glycine is a glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is a glycine derivative and a non-proteinogenic alpha-amino acid.
9548883	2.3158953 6.8491964 0.60643023 -5.9655247 -2.6842585 -5.3270364 -4.961519 1.6105841 -8.556378 6.393942 10.272438 -6.8919272 3.8022134 1.6874127 1.3407471 -3.0106666 4.4377174 4.943872 -11.157947 2.4318643 -1.1646304 -2.1774676 0.06656587 -9.365167 -4.9968424 4.9389772 2.1021848 11.357317 -4.8531036 -5.919878 -0.008924365 -5.140398 -3.353259 4.964598 12.535821 7.913787 -0.878617 9.053701 -1.1810262 5.8777957 1.6755575 -8.611648 -2.2435608 -1.9079024 -8.829655 2.90032 -0.10929431 2.095454 -2.8317447 4.942694 7.7709756 5.4385934 7.124468 6.035017 2.516139 -5.116299 -0.78977907 1.3120047 1.1427515 -4.829731 0.28925756 -10.191747 0.120580375 12.384412 2.0688813 1.1734271 2.8839726 -0.016467124 4.185459 -8.847079 4.4565744 -0.28387898 -4.6352973 1.7375073 -1.7179604 2.6760902 -3.2272432 8.188835 4.6736836 3.2848883 -4.573312 0.5052669 2.4691427 10.271629 2.3858023 -2.1733785 -1.2169268 0.41323525 10.86635 -7.9576597 0.9950819 2.3793392 7.8633747 -2.4655871 -1.9390037 -0.25889224 -1.1820202 0.7725369 0.8755264 3.9914813 4.084743 0.91303676 -5.880468 -2.3722417 -6.820828 5.1878757 -2.0774727 1.8402153 4.216056 6.5531416 -4.76071 0.5227169 -10.915002 -4.4460244 -1.5503958 1.3944616 -7.028473 7.660795 5.6679716 9.450666 12.206997 1.4408734 2.7032204 1.1932423 7.5382047 -16.936613 8.642737 13.262283 -6.1761684 8.856025 10.094123 -7.189411 -4.567123 1.6689973 7.6900206 -4.779898 2.396014 0.42629734 12.406372 3.3640523 -3.629492 0.23311499 2.5227003 5.059542 8.457189 -15.558264 -4.1309056 8.960422 -7.8880444 -0.82412803 -1.0542195 -2.9313955 -10.845564 3.2409883 -1.7216084 1.6268901 0.96870697 8.516539 13.366803 -3.1598973 -10.642367 5.6541276 -0.87200177 -5.522153 8.130143 0.7599865 3.1340127 9.474068 -2.976375 5.2893744 -0.13690612 6.9031734 -0.17253745 3.026539 -0.79625595 1.6851526 11.676025 3.4252036 -7.752147 -6.0800357 0.7737911 1.6057355 -4.9297733 0.49614936 7.7363806 3.1784463 -4.1528482 -1.1432662 4.619228 7.463043 2.6081924 10.840011 0.65736854 -2.69014 2.5123966 5.2800536 6.382736 4.5840487 5.885291 2.2600553 -1.1349443 2.5580604 2.5154655 0.6083358 3.2478557 -5.5194793 1.0933944 -4.44076 3.3348756 -2.166531 -2.650612 2.869677 5.712925 -9.15545 4.0723133 -3.9656534 0.22970918 -6.057962 6.751447 -4.3782406 -4.0265365 9.408917 -5.824375 4.2959037 -16.076288 4.740881 -7.5407786 -0.30724978 -4.983745 5.868011 5.0249553 1.9583127 -1.7409093 -5.2115316 3.2291994 -0.44077733 9.618252 -2.4593387 -7.6686015 -6.004813 -3.1778326 -0.70810384 1.5752728 -1.839481 0.8722122 3.9083986 -2.7421455 -0.024831887 -4.703812 11.015509 9.0954685 1.235811 -1.5081397 2.8989723 3.540751 -5.4020143 10.027824 -3.1036842 -7.9312563 -4.468178 4.2639537 -5.1364536 -3.6037068 -3.115746 2.0429602 2.734295 7.342868 -4.326377 7.9951143 -3.2702956 -4.8047276 -1.9713944 -0.51763815 2.6477757 -0.4345646 12.402627 -0.9524138 1.4599229 6.3117003 -5.299818 -7.819832 6.1942472 -2.688488 1.7636296 7.4526772 6.8052917 0.22659427 -3.9543862 7.261716 7.1972466 5.102007 1.1417762 5.599825 -2.2210996 3.027587 -2.7443411 2.5825412 1.023082 1.5570831 2.1760523	19(S)-HETE is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.
56599468	9.046434 4.176212 0.2445323 -3.3093615 -7.895784 -5.57315 -4.081747 -0.6018664 5.4946556 12.553016 11.683671 -7.303889 -3.984954 15.072749 4.7675824 -0.8156975 23.397964 -4.7320175 -15.395407 5.3707833 -4.0470457 -16.861982 -7.792725 -0.51240605 -13.699639 1.5402073 1.3960118 21.468025 -0.7585352 -8.136317 3.1252663 4.2537637 -1.3925289 10.771385 15.898793 -0.21892563 0.43189955 6.4184866 -5.45488 -1.0699139 -8.553341 6.919876 16.619856 -7.02065 -4.1513596 -2.734509 3.7221746 -0.29119876 -0.88509625 9.141653 8.256435 -8.48867 9.886455 -0.8444288 6.5436335 14.323174 -2.9498267 9.728761 -3.19219 -2.439384 12.178066 -11.307762 -2.1352973 19.02038 -7.154282 -5.2319775 5.7308044 5.7820787 4.5351086 -6.2869196 -10.178832 4.589116 -13.51589 1.9410559 6.244693 -5.1608133 -5.1074543 12.999155 5.4432755 5.298654 -5.5329976 -0.51459926 -1.696117 11.717376 3.1493542 -8.584747 6.912214 -6.156778 14.8865795 -4.475287 5.838842 -3.333034 -4.2703223 4.505155 -1.5105501 6.711985 3.379799 8.067392 -4.6644073 -4.936436 3.6669834 -12.318431 -7.865958 2.780468 9.129017 8.584317 -11.157257 -11.432117 -4.1537647 14.261673 -13.421827 6.2352104 5.2575774 -3.4828866 9.696354 -8.848316 -0.39786023 -0.29520723 8.374196 11.731116 3.6624575 5.0337176 -3.589112 -3.6272533 10.062825 -17.965567 14.448536 5.0768337 -6.2593236 14.119815 1.3495475 1.6414981 -13.173589 5.82793 12.268133 5.991078 5.6098113 5.798575 14.093464 11.7362 -11.270117 -1.0697912 1.5387256 5.6123676 5.8523808 -10.910774 -10.931907 9.584239 -9.261986 -0.39656943 -5.3530426 -3.1783826 -10.587437 5.292594 7.08998 -0.97013366 6.1195154 7.5018272 13.515789 -7.267164 -9.624503 3.805987 -8.2001295 -5.961181 -18.160835 2.2310386 17.424042 7.1108823 -12.373162 -6.31897 5.0259056 12.361141 1.0672168 3.8870487 -4.5842214 -6.1205544 -0.41414833 13.315306 -3.7958744 3.6053417 -4.419257 4.967383 -10.667258 1.301253 4.807824 -1.03874 -6.743862 -0.17923054 3.1301274 2.9213066 10.269019 6.0052595 5.5659256 -8.347899 10.351844 3.2900941 8.509877 -3.2270067 2.2124174 7.182065 4.6818404 3.634974 6.801476 11.516479 3.2035837 6.0106163 6.674287 0.92864394 5.364425 8.84848 2.1621475 -0.9430306 -10.569448 -9.724525 1.8134779 5.6281977 -0.02119194 -2.1542706 3.0744262 3.7090502 7.29844 -8.987208 -6.4609494 0.35062388 0.71884996 -12.802845 -6.320826 4.7331624 3.783129 9.617958 1.2587857 2.6461399 3.889501 -1.3666924 0.24995853 4.8588133 7.5458612 -0.0068206824 -5.355285 -13.447689 -7.2124987 3.0772748 -5.949075 2.4656467 -7.1236644 -0.9891732 -2.149487 6.863907 -6.1433525 -7.89287 1.7608598 3.9656677 -4.117254 2.281402 0.41769487 13.00717 4.919611 -7.0785704 2.236647 3.3385267 -11.578563 4.5854425 -6.8178363 -1.5212141 -5.3125367 -6.800354 2.5369682 -0.7474412 8.405738 -3.5593514 0.25889206 -4.8927608 -3.4138126 11.410578 12.006165 -0.49214894 -5.619891 0.5933962 -2.9954638 -6.4357657 -14.146812 -4.782893 -0.46436998 0.19086178 -1.3739971 -9.335741 -16.297468 -3.4114063 14.744746 7.1572223 7.75083 -3.8571339 21.86893 3.2208467 -6.729646 -20.418243 2.4228454 -1.170885 3.5412796 7.9011393	3beta-acetoxy-7beta,15alpha,22-trihydroxyhopane is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, an acetate ester, a pentacyclic triterpenoid and a triol.
448154	0.28664017 1.1330911 0.3493873 -1.1442338 -2.742202 -2.503764 0.5501769 1.141161 -0.90715724 2.691835 2.333541 -1.4417963 1.1131577 0.781236 0.1489951 -0.8665377 2.9420972 -0.25653902 -5.503788 1.480498 -2.932246 -3.2079592 0.06415081 -3.5282054 -3.086596 0.039449096 1.6609819 3.52941 -1.796213 -1.9859194 -0.059897065 -0.75149363 0.53081375 4.7596054 2.2370226 3.3547173 1.6695634 2.1259124 -0.5688954 3.0190082 -1.7414796 0.073758975 0.09554458 -1.9156985 -2.5171785 0.52112305 1.8144376 0.17159751 -0.7778916 2.4202754 2.652216 1.2960184 1.4315196 1.0538328 2.3178513 2.1621144 1.3749697 0.9428213 -0.048232436 -2.1525586 1.405832 -3.8452506 2.4286153 4.140033 -0.1149787 -0.11430317 2.238892 -0.115542784 0.66383916 0.684356 0.11694333 2.005301 -3.173873 1.5611205 -0.20354003 0.34730208 -1.3989534 0.33586395 0.98400605 0.7380219 -1.3215933 -0.20194107 0.61141294 2.0305486 1.1448176 -2.1304426 1.0042568 1.9998823 3.091103 0.2137551 -0.7794024 -1.1762263 0.66459453 1.3754689 0.18622613 2.432998 1.4118128 1.1929816 0.21270671 0.68063146 1.8215971 0.59181654 -0.55533165 -1.0711505 -1.1965846 -0.20156246 -2.6345422 2.7394783 0.7370382 2.9882793 -2.3023958 -2.2501054 -2.5537946 -2.19958 -0.16386151 0.17113048 -0.83593684 1.7052166 1.1038493 1.8742542 0.9555737 0.12187536 -1.4754682 -1.0095648 -0.06422836 -2.1922631 2.7491143 3.2712545 -0.8162278 3.1581469 1.9763337 0.07029255 -3.7300086 1.2993342 3.1056318 0.5115361 -0.05015792 1.326473 5.160332 0.51869726 -3.0081098 -0.58142346 0.4206027 2.0389886 4.0203996 -5.9508495 -2.2414985 2.0901682 -2.1921625 1.4184788 -0.09179561 -1.7209492 -4.1787653 2.4442756 -0.14516385 0.91724384 1.7371805 2.44763 3.0420856 -0.5849132 -1.5384665 0.9119483 -1.7867528 -2.4234421 -0.7772943 -0.19449759 4.535084 2.6015296 -2.3838882 -0.4775172 0.99734676 4.1821504 1.2456354 0.3301643 -0.029657252 -1.079547 5.7242975 4.391855 -2.7798567 -1.6523414 1.7445173 -2.1129506 -2.9081426 1.5487602 1.4059672 0.35729468 -1.3774608 0.5697427 1.0599096 1.0034182 1.8856701 2.2637427 1.6392672 -1.4111917 2.1839967 2.2764583 1.7103124 -0.5401243 0.30897504 -0.112242006 -1.129703 -0.0042698756 1.2142737 1.3860844 -1.6072143 0.19276476 0.6271402 -0.54933447 2.2028396 1.2543589 2.0419219 0.9695108 0.25676125 0.14125699 1.5800953 1.7452164 -2.6723278 0.72531015 2.949454 0.5601263 0.032773465 0.3973595 -1.2900466 2.0581586 -4.192928 -1.5296879 -1.5388772 2.560898 -0.36223295 0.47484595 1.3796741 2.5107803 -0.9344816 -0.77868503 0.590739 0.34831318 1.4647597 -0.42196223 -1.2388659 -1.848482 0.40311226 1.8935298 0.9550597 -0.32639346 1.3585927 0.22522083 -0.3382908 -0.60427153 -2.118176 0.432993 2.966539 3.018001 0.26317582 1.8201782 -1.58059 -0.6275516 1.2852435 -1.227358 0.021676019 1.0301647 0.03875704 -0.056627676 -1.4024884 -1.3968533 0.16162476 -0.05924703 2.8342488 -0.6114164 2.8501432 -1.3384899 0.6937009 -0.71096575 0.5655416 1.7766845 3.2525973 0.03881006 -2.3148415 -0.13550173 -0.21760911 -0.8328141 -2.6956642 0.3564699 -1.7502327 0.71995604 3.0114853 -0.7153993 -0.5808636 -0.88140386 2.4641638 1.4817708 3.9433787 -0.48215342 4.3769145 -2.5180347 -1.269666 -4.582835 -0.5085946 2.3608465 2.9065158 1.0312327	(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid is a dihydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3R)-2,3-dihydroxy-3-methylpentanoate.
10841022	7.616618 7.0902667 1.2168128 -5.7572675 -7.0255456 -12.67963 -8.019543 -0.4016809 7.439514 7.9198704 8.751298 -4.5076823 -2.0514133 9.882903 2.258949 -0.48237175 12.316945 -2.888835 -20.242556 7.773445 -2.9540236 -16.007929 -11.745873 -1.8757812 -12.941011 -2.6813543 0.6474593 18.059875 0.2509084 -9.09477 5.4916267 -2.9900048 -3.325229 9.635674 18.0537 -4.021654 -3.0499198 10.8683605 -1.0601795 -5.0044274 -8.549814 9.628435 8.392252 -5.870133 -3.0847502 -7.8756785 -0.19386259 1.4576452 0.38121155 12.939007 11.210334 -10.417478 8.135544 0.5078825 10.25438 4.852797 -5.8050003 6.8098803 -6.11285 -0.94489086 6.3366632 -8.795712 -2.3466904 22.873158 -6.580898 -1.2031791 7.5847507 4.1430616 7.3027573 -4.336282 -7.3832574 4.898499 -14.351826 3.690405 1.6265409 -2.173925 -15.883859 15.379699 1.7252159 9.563342 -12.214148 -0.5695666 -0.8437881 11.3384695 1.6386347 -10.16379 6.625823 -4.4080534 18.555798 -6.1153526 1.7138087 2.3522081 -3.6863852 3.4834404 -6.710002 2.8620121 6.1077957 3.413657 0.4050227 -7.810186 5.705492 -8.875852 -11.157246 -1.7444035 7.9936657 7.433118 -5.0716996 -14.74122 -6.7048764 13.194769 -7.3202066 0.80216223 1.8812995 -1.2234409 14.37879 -7.5761604 -1.438602 5.3210397 11.932643 7.446718 4.302843 3.2995474 -5.8585167 -2.2029543 9.919124 -23.006332 19.87328 7.851108 -5.1542454 11.205394 4.793426 4.509826 -17.102968 16.078829 18.504892 4.617219 5.0519547 4.147686 14.167931 14.10837 -4.602264 -0.8843968 -3.5304291 1.8511509 9.715493 -12.308744 -7.885777 11.371685 -10.876722 -1.1193781 -1.6714694 4.327439 -12.034037 2.8013687 3.7085147 0.2547824 12.020278 10.047021 15.538991 -7.4397173 -19.104523 0.64466053 -6.951267 -7.453527 -7.078323 -3.366822 23.849525 13.681653 -19.346743 -1.2635336 7.199027 14.388571 1.4267116 6.6799 -8.050205 -3.705548 8.128994 15.379186 -4.7364206 -2.4590995 -4.8913198 4.379689 -12.558104 2.0203068 2.9430795 -1.4048085 -6.034041 -0.114263035 3.1427262 3.029678 7.6339436 8.738983 1.8161523 -1.4329102 7.8290515 -0.46451217 8.9454975 0.6616182 2.5713327 8.2966385 0.5272571 1.7939078 4.2250714 15.103737 5.273332 1.6707017 7.4384604 2.4871688 4.0838184 10.026072 1.7381012 -6.878705 -7.284117 -10.11971 -2.163157 9.114973 1.2043016 -3.01003 3.1225867 2.4127116 1.1983365 -4.8719435 -5.385454 5.3591466 -6.619553 -7.6977315 -9.571993 4.597932 3.3278735 7.3890133 6.1106443 2.8435006 1.7098783 -1.3458241 2.0024562 7.100623 8.422195 -0.12928118 -10.627873 -9.480455 -4.8990335 2.3381612 -4.8646507 1.8691108 -0.42058456 -3.9542234 -0.6343433 -0.017540898 -6.822403 -10.010709 3.932451 1.2045647 -4.4648724 0.4031958 3.0640378 8.8577795 0.63481075 -9.423712 -0.3835827 4.661526 -7.0757937 -0.9111971 -2.8895636 -2.0849032 -1.1751221 -3.3705394 -1.7272599 -0.096843064 8.363564 -1.9204137 0.5234881 -6.832929 1.7882327 5.2366323 13.777642 1.4723952 -0.5712509 -3.81478 -1.319794 -0.08104436 -9.568162 -4.7074256 -1.2624288 6.5371966 3.0437922 -8.680868 -7.426812 -7.073511 10.003063 3.512532 7.566983 -3.7325966 21.097353 -0.53108376 -3.5013556 -21.013819 -0.30587858 -4.1115546 2.426923 10.239348	Lupulin A is a diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an anti-inflammatory agent, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a diterpenoid, a furofuran, an acetate ester and an epoxide.
5357627	-1.7403636 3.7502272 -2.4694772 -2.7442002 0.33433357 -6.310232 -5.7804346 3.397842 -1.8087522 0.7447115 6.954742 -8.244961 0.8434018 13.113758 5.4874744 -2.5959876 4.741709 0.30131623 -10.529131 4.5490236 -3.4170613 -4.1014223 1.0706923 -5.8181534 1.5715953 -1.2621031 -1.8455683 7.9595485 -3.2376425 -3.129543 -0.5043957 -0.8618235 4.5265765 3.9538069 0.27500576 5.146384 0.5660086 2.4749696 1.0329652 -1.6624207 -0.38416788 2.800189 0.47620332 -7.4601116 1.2653788 -3.0519414 8.619847 -3.9141817 1.7662073 5.003366 6.260317 -0.540965 3.122129 4.6080356 -2.1912174 0.7155891 -4.5144143 -6.38716 -3.9107046 -0.46913332 -2.6433647 -1.098488 -2.7090514 1.2533438 -1.1841218 0.5033541 -0.15343532 2.328133 -1.5480471 3.3438098 2.3439875 -0.48930755 -0.532495 0.89897746 -2.242829 -3.5055218 -6.206728 9.735482 7.3015223 7.88524 1.3958044 -4.741834 1.2865188 -0.06824631 -0.3859598 -1.1125358 -0.1765626 -3.2072449 8.418064 -3.5931737 -2.290168 -6.685111 -0.09007327 -0.25343364 1.7560797 1.2291783 0.91992205 1.1111438 -5.1570663 0.6350008 -2.6969082 -7.156749 -6.31366 -2.4401631 4.4002767 2.272281 0.64812416 -5.866195 2.5419443 -0.3145308 -4.490997 -2.575362 -3.7446904 -2.1037095 7.0431395 -4.0580206 3.3196719 -0.72584105 2.0528693 6.20972 3.2309444 0.23518191 -4.6207004 -2.497916 8.136982 -7.0642643 4.6305346 4.6409903 -2.9000642 1.9369754 4.316196 1.8838047 -7.132582 0.5194155 8.48241 4.63291 -2.4767287 -3.2782683 1.9760354 7.4257383 -2.627913 -1.7461263 -2.6284666 4.860996 10.16761 -5.5506124 -1.1450611 1.0813496 -6.389953 0.5155409 9.038135 -4.27482 -13.681371 3.020388 -3.2602775 0.87295395 3.9872844 0.4972158 0.3641503 -8.71638 -1.9964322 0.15825047 -2.175542 -3.7595124 9.07433 -2.9022708 9.473477 5.759158 -3.0462515 -4.0165224 0.32333678 1.758321 6.092034 -1.6685442 1.8936846 -2.826698 4.3764367 -0.32070655 -4.226333 2.042773 6.161872 -0.83004254 -6.9758654 -2.895901 2.5957112 -0.8703542 -7.385692 3.3730936 -0.41613582 0.67653924 6.3129406 -2.0482576 -0.117149174 -0.8579935 -5.8502307 -2.4915466 3.091664 -2.0500813 -1.6449323 -1.6972504 1.0011795 -8.490154 1.2047125 2.783359 -0.36482695 1.1584244 -1.0168245 -1.9168777 6.759253 2.3895679 -2.342979 7.1361475 1.4702668 0.8032999 3.9311407 1.7414271 -0.9368265 5.0416427 -1.1245744 -3.742578 1.8677933 -9.420315 -6.8985076 -3.446446 -6.2483134 -0.49374413 8.498689 -3.5472748 2.0811179 -5.147419 3.8305204 10.688698 2.9775653 -3.308354 -3.7760897 -0.78742003 -2.369147 0.722388 0.6600161 -2.07168 0.71502614 -5.5321403 -4.7066855 -0.53017634 -0.27467003 -2.6079195 4.685175 0.023528501 -4.4035997 1.008512 0.43408027 5.105948 4.879471 -0.7925076 -3.9183156 -0.50464743 3.896593 -3.704384 0.59120136 -8.124629 -0.73037827 -4.3441105 -5.978354 5.7280025 -7.4904733 0.113544494 -2.268561 0.24766463 -0.070249274 5.332939 3.562611 -2.8053489 0.95579034 8.949422 10.287624 -3.5958362 4.3842335 6.2402368 1.8323047 -1.112398 -9.229776 -7.875668 -5.797257 8.1550865 4.10782 -3.546911 4.156364 0.19297571 6.7381096 0.572211 0.87398255 1.7486027 7.571423 -3.145802 2.5361853 -4.047946 1.74015 -0.6462755 0.48262858 4.8490806	7-hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
57335470	-3.585863 9.082432 -0.31205192 -2.762134 -0.649349 -20.165167 -1.891086 1.4349493 10.094839 2.1307132 4.538027 -10.93205 -7.039203 17.639202 9.0159235 -2.4716687 9.778309 -4.126157 -28.891804 11.30773 -6.4555 -16.740599 -5.891726 -8.294026 -5.722156 1.3857627 -0.27891445 12.035353 -0.91318476 -7.632924 1.0487614 -0.5405742 5.535345 10.1457205 14.80707 4.3978806 -4.4418683 8.64702 1.9433436 -2.2360134 -8.50775 2.8533995 -2.095544 -8.017829 0.14011699 -2.8256009 6.19118 0.9685697 2.3425717 20.344797 10.3782835 -2.902083 9.542613 4.903172 9.470232 2.968259 -8.526515 2.1409109 -4.7427764 -1.3091022 -1.0523769 -5.7356796 -3.189921 4.543708 -6.8000903 -1.0019001 3.7589414 7.9361515 -4.4280443 -0.7671779 3.8148336 3.2513144 -7.5954304 2.9610293 -1.2445076 -9.945296 -18.880047 18.148964 8.924758 11.343485 -6.2969394 -9.330704 -2.9856763 3.6323175 3.6625319 -1.8661275 6.186369 -2.7132382 13.11437 -7.625958 -3.184346 -5.846472 -2.2424717 1.3935177 -0.17143942 -1.6691056 8.046697 3.843064 -3.283938 -2.0234017 5.4906635 -8.931621 -17.086237 -1.8313766 14.155159 4.2796535 -1.140098 -2.7269964 2.3084748 1.6025643 -9.229785 2.3333423 1.6137158 -3.0604239 17.396765 -10.209179 -1.4703732 1.5829453 10.501841 11.523084 11.645293 2.2176197 -13.908777 -5.2336154 12.048754 -20.790014 17.964756 8.790441 -13.016007 7.454115 2.493886 2.8057792 -16.417141 10.272383 26.260975 9.15532 3.3790956 -5.7658377 13.437733 19.36027 -10.720748 -2.173523 -1.569177 6.2790747 23.52574 -9.503195 -9.6203575 11.564575 -15.239592 2.7319443 15.832889 -0.5910002 -21.535378 5.7153964 -2.5964088 5.4398055 19.17362 7.466862 11.687454 -11.52339 -14.134467 2.9556527 -8.936403 -1.8322053 10.701389 -4.7425632 29.709856 9.849956 -8.810992 -5.2294316 5.176962 9.057594 10.5781975 -4.301969 -1.4349248 -1.242507 11.634191 9.177477 -4.3873243 3.4793515 -4.7609515 -0.14381167 -14.778992 -4.2237725 2.7422094 -5.9865704 -4.3266454 -0.85152715 1.5204368 -0.6049845 8.210365 4.6785545 3.2581418 4.926691 -5.9186306 2.4926128 4.1375766 -3.1421266 0.5004733 0.35337296 2.9831479 -8.948661 6.680875 12.980953 3.8285196 1.2619199 -4.3459444 -3.145137 4.860751 6.6234555 1.3353661 6.5570793 -5.095754 -1.4499266 -0.3704372 5.8401327 -0.33893204 4.8636208 3.0292964 -7.831397 -0.6245535 -9.504797 -3.8152237 5.4570966 -8.241308 -9.361649 0.029269233 -2.3454883 6.567885 -3.6561162 4.309308 10.73672 6.056441 -1.7755628 -4.989007 0.085371956 6.6403875 -0.19708562 -7.642429 -7.2291155 -4.1062536 -8.840877 -7.01457 -0.73081213 7.5810494 -1.4675407 5.651048 -5.9359555 -3.791643 -2.292717 4.7476916 7.7590213 -1.8038923 3.9254298 3.2506297 5.6641684 3.2364156 -15.162822 -3.17631 -2.432176 -6.2702603 -9.67796 -3.950588 3.6207733 -4.432998 -2.3347106 6.870329 4.4730997 6.6926794 2.7967775 3.4436276 -1.5082392 1.0545412 10.479094 19.62165 8.35217 3.3838832 -0.8621409 6.682921 2.153682 -8.604973 -10.306882 -3.8192966 7.032449 12.783224 -11.411171 -2.9137533 -4.0343137 16.552595 3.9615037 1.5552363 -2.7033231 19.549072 -3.8669925 4.6247563 -15.74247 2.2428055 -4.3503327 6.6566586 7.6071315	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside is a disaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone and a disaccharide derivative. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
5460550	1.4173106 1.917932 0.45691347 -0.17296423 -1.2362046 -1.0261676 1.007095 2.0602832 0.36823037 1.0275782 2.0581648 -0.5252661 -0.4415242 -0.0909456 -0.09853148 -1.6550744 -0.23400615 -0.25926462 -1.7018728 1.3281436 -2.767959 -1.7746913 -2.133015 -0.44242784 -2.0778625 0.21470831 -0.6751622 0.43299705 -0.92587245 -1.7935468 -1.6514512 -0.69468874 0.59873724 1.104558 1.6719882 0.62983817 0.7635476 0.58471525 0.39857376 0.59105635 -1.7911344 0.06875734 0.027764536 -1.0345067 -1.243473 1.5196594 1.9147865 -1.0411114 -1.5272111 -1.7135779 3.2026205 -0.9622323 1.3051844 0.7713575 1.8222693 -0.15789334 -0.111943044 -1.4823123 -1.5988227 -0.4502954 0.7041892 -0.0957501 -0.0575971 0.51675683 -0.20114085 1.2101254 1.044301 0.04743379 0.91896653 -0.73315156 0.25474563 1.0362377 -1.8133186 -0.19558096 -0.33012384 -0.25621164 -2.0075998 0.0025136769 0.35669935 0.40061334 -0.39319485 -1.7557778 -0.4940565 -0.6169046 -0.319825 -0.29217604 1.5154109 0.87945485 1.0452399 0.10696785 -0.45085567 -0.26853132 0.12681615 -0.69915533 -1.7451797 0.76702476 2.93054 -0.8469181 0.49287444 0.1837088 1.4760536 0.7193699 -1.0490297 -0.49576366 -1.2690275 -1.0279438 0.08528699 -0.7198785 1.2292819 1.6953504 -1.9824667 -0.64070266 -0.08809718 0.61277187 1.5340335 1.6965046 -0.22042832 -1.9238195 1.2282487 0.19987488 1.5122571 -0.6577852 -3.7070446 0.2894944 -0.06742801 -1.4956433 1.7314277 2.1413054 0.5529773 0.9625898 1.3388991 -0.19399568 -1.7382199 0.79466164 1.4499487 0.30290338 2.7531683 -0.8150431 1.667778 0.41982177 1.0706992 0.6290496 -0.5048233 1.3491415 2.287939 -1.4116776 -0.14565012 2.707709 -0.21096903 -0.122305416 1.7103788 0.5412482 -1.9973335 -1.3853868 0.28904933 0.98271585 1.0906999 1.398409 0.4918938 -0.21442682 -0.0716213 1.339187 -1.7106413 0.0051862486 0.5604952 -2.6978395 1.4340745 0.7015751 -2.6333547 0.5706372 0.89771044 1.1996808 0.6780975 -0.3606724 -0.018702388 -0.85497665 1.9490674 0.82736695 2.671772 -0.53450465 -0.56941086 0.65456134 -1.2292032 -0.6457735 -0.7684591 0.19360301 -0.31486902 0.4163853 0.7602569 0.32840472 0.9989483 2.5895016 0.87159765 -0.12870854 -1.3697277 0.010319583 1.4731382 -0.11831755 -1.2924621 -0.41834232 -2.2866251 -1.2324606 1.9519306 2.3714979 0.9759773 1.0076686 -0.06097644 0.24335831 1.8214908 2.0929544 -0.5686995 0.08572808 -0.16218084 0.21597683 -0.039295852 -0.82757014 -0.19879764 1.180178 1.973347 1.5130894 -0.2890709 -1.3737143 -0.7627958 1.1121907 -1.1759236 -1.6835669 0.29103863 -0.87728393 -0.7499327 -0.44649124 -0.23905501 2.0567937 0.16894162 0.7327421 0.40105584 -0.4915915 1.0332049 -0.9958898 0.5214253 -0.16527335 1.1191938 -1.0802944 -0.9427371 -1.0027831 1.2287368 -0.3035363 0.5520867 1.0103573 -0.1624422 -0.66820365 0.73534495 -0.4795329 1.3620946 0.12907109 0.35078943 1.1105543 -0.26429006 -1.0297103 0.011343956 -0.4499737 0.4090239 0.45989785 0.15708873 0.017898142 0.94431233 -0.9016958 -0.44811875 -0.57206625 1.1695099 -0.6434081 -0.23309922 1.365508 1.7754962 -0.77941006 1.6454573 0.19283545 1.2172616 -1.5758426 -0.13824517 0.37775856 1.2034426 -1.8313775 -1.7795949 -0.041161552 1.7343215 -1.7003224 0.14632538 -0.56401306 -0.23940107 0.4109705 1.9742087 0.1923218 0.39862242 -1.1906779 0.88450336 -0.051563673 -0.800129 1.4216696 0.36754102 0.57113206	Tetraoxidophosphate(.2-) is an inorganic radical anion, a phosphate ion and a divalent inorganic anion. It is a conjugate base of a hydroxidotrioxidophosphate(.1-).
11340	0.004605892 2.7047055 -1.7551373 -2.4661932 -0.786272 -2.6342106 -3.1232278 1.9268999 -1.0382859 1.3182993 2.8091545 -2.7880619 0.5209382 3.2883468 1.4143282 -1.8346686 1.6979256 -0.6908834 -4.40876 1.383825 -0.8996823 -1.3391879 -0.2726391 -2.4988878 0.59336525 -1.2191185 0.219289 3.3669696 -0.6421764 -3.1701703 -0.5481022 -0.77094305 1.0523256 1.6266783 0.00657906 3.0482657 1.4709754 1.5556303 0.017216116 0.66446376 -0.61603034 2.594417 1.7550194 -3.0368748 -1.7556343 -0.62872714 2.7529643 -1.0929781 -0.38822016 1.841193 3.4816198 -0.9238154 0.7671129 2.1466043 -0.6153512 -1.0054079 -0.9427488 -3.2364893 -2.0805736 0.1689658 0.21900071 0.51303846 -0.10822954 0.67571014 -2.3360105 1.9477774 -0.27686158 1.129799 -0.37879962 1.3371617 0.37413844 1.881202 -2.2099986 -0.35804528 -0.5474429 -0.5691842 -2.6845534 1.424942 3.2666223 3.195978 0.46343222 -1.452152 0.89832133 0.9455501 -0.91342324 -1.1198657 0.5495394 -1.5986279 2.3698316 -0.95388854 -1.1358726 -1.7475471 0.24806345 1.5020543 -0.047137618 1.0363754 1.021707 0.46756813 -2.958811 -0.7343088 -1.6108215 -2.6419175 -2.3238032 -1.0614424 1.5203437 0.41328162 -0.31482276 -3.2515483 1.1843649 0.39004713 -0.6488576 -1.5946677 -2.5983841 -1.5569094 2.6214273 -1.5919685 2.5701814 1.6154948 0.033182207 2.5483675 0.11500344 -0.09026292 -1.2082627 -0.98640114 2.7509043 -3.4089172 2.4861724 1.7534554 0.68348366 0.9127679 2.9975066 0.9479466 -4.363863 1.5645252 2.46429 1.2965965 -0.7250083 -1.3252494 1.965394 3.8532825 -0.9064635 -0.90368336 -2.093116 1.6491036 4.6857615 -4.450777 -0.55209744 0.9419622 -2.499004 0.67279565 2.641728 -2.2701669 -6.3161726 1.1989152 0.22148344 -0.8986671 1.2894409 0.1274963 0.66550225 -3.952731 -1.4148912 -0.45996115 -2.0719776 -1.3675338 1.9694833 -1.3530153 3.8261218 2.862926 -2.7452447 -0.96055406 0.007534072 0.10249701 3.0477428 0.43253613 0.998637 -2.052588 3.062218 2.1451983 -2.2423353 -0.77624923 3.7955225 0.15823188 -2.8500159 -0.13930935 1.1103345 0.4497093 -4.353021 1.7914629 -1.349494 0.12958252 2.7043235 -0.4192836 -0.06680192 -1.7190362 -2.198656 -1.5821702 1.1778988 -0.39698032 -0.35992897 0.030492209 -0.62463117 -3.529678 -0.14290816 1.9607508 -0.1572264 0.38304794 1.0127792 -1.3947814 3.3658752 1.9573779 -0.8863226 3.1883547 0.73251253 0.92236036 2.348598 0.42680514 -1.4416128 1.3735985 0.17721148 -1.5165229 0.72194046 -1.8371924 -3.7168412 -0.84772277 -3.5241716 0.8362896 3.1513216 -0.18548328 0.10643771 -1.4536341 1.640526 4.8165994 -0.28988984 -1.5756702 -0.82334113 0.29775906 -1.7986976 -0.3693191 0.12672654 -0.63666034 0.21132627 -1.1813442 -1.1294148 0.38936874 -1.4822392 -2.272535 1.7132357 0.78784627 -2.5517416 1.2987895 0.49831098 2.577593 1.5941352 -1.172505 -1.8111796 0.018195003 1.1593604 -0.88950276 0.87809014 -2.9986148 -0.58113843 -1.2157798 -2.7566028 1.3447638 -3.346611 0.110734865 -0.9782047 0.5715189 -0.27558047 1.486229 1.2115256 -1.0321566 1.2106954 3.7467945 3.0210538 -3.1067746 1.2066762 2.7683053 -0.015115827 -0.26130918 -3.9145525 -2.2309117 -1.9019024 2.687677 0.82674956 -1.508906 2.1049569 0.30975175 2.1828406 -0.1409718 1.5526654 0.67882955 2.6546116 -2.0082502 0.092047766 -3.0574849 0.6566603 0.7408953 -0.3322171 2.38674	2'-methylacetophenone is a member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has a role as a fungal metabolite, an acaricide and a flavouring agent. It is a member of acetophenones and a member of toluenes.
3292	-1.0686194 5.043116 -3.1202967 0.3763874 -0.617875 -3.3391504 -4.335739 1.0838096 -3.0337477 1.8233054 2.387462 -4.1643615 0.15850213 4.24422 0.17618984 -1.3364937 2.254599 2.2308881 -5.1758957 2.0841393 -2.6846383 -0.29751056 -0.8324274 -3.0203927 0.072407134 -0.35492587 -0.7321166 3.607436 -1.6209496 -4.0043015 -1.6391133 -2.3191876 1.5659307 3.2986338 0.7890271 2.436428 0.95157075 -0.15061079 -2.2735476 0.33039513 -1.1676544 1.5774872 1.9425814 -1.9573736 -3.117345 -1.260444 3.3643303 -0.41040546 -0.2862042 -0.010617211 4.4271398 -0.36510235 2.1255867 1.970961 -2.90266 -1.5526593 -1.5776805 -4.360686 -3.66562 -0.81873417 0.4002169 0.36973757 -0.6662523 2.289626 -0.5472642 0.78956664 0.40192235 1.8134716 -1.0804255 1.4993081 -0.34672907 1.335265 -1.0306222 -0.78584343 0.5766939 -2.7678182 -2.003333 4.4467278 4.1910787 4.2448826 2.7778652 -2.9515364 1.6838095 3.1916318 -2.3868668 -0.71681386 2.7683792 -1.337701 5.9941745 -3.2908518 -0.4609169 -2.8139892 0.4293554 1.1024399 -2.1083028 3.801283 0.2280382 0.22524157 -2.6194968 -0.21893129 -2.5595329 -2.5069585 -4.482102 0.23747292 3.5514042 0.6280133 1.6933293 -2.7693522 -0.5883348 3.5345235 -1.4990379 -3.493369 -3.9928102 -2.9108658 4.789666 -1.6867781 2.2742097 0.4969639 1.318637 3.8807325 0.67802674 -1.5454938 -4.810429 -0.8205706 5.233108 -4.9257545 5.0234566 2.993697 2.2940319 3.4954681 4.331264 -1.2796614 -4.76525 2.5853243 5.9572015 1.6631365 1.6456889 -1.0420902 0.8168428 4.791966 -0.4534348 -0.5411389 0.08154936 2.7357333 7.6888614 -1.4272616 -1.6035023 3.7414465 -2.6493516 0.032036588 5.317444 -2.807369 -9.260696 0.19696993 -1.082324 -1.6485237 3.7495456 0.2993304 1.4587601 -5.0420594 -1.5542939 0.24282105 -6.9564595 -1.4867338 2.6689007 -2.568792 8.052311 3.2255197 -3.7702873 -3.5484035 -0.74858135 0.25032026 5.4217186 -0.9581847 1.6253495 -2.9102433 2.9958901 2.5944495 -3.075323 2.192321 2.8036032 0.7531288 -3.8052962 -2.3706498 2.6015854 -1.5304089 -2.8827379 3.44959 -0.24258351 -0.86751616 4.364134 0.25331983 0.58766854 -1.1067412 -3.1327076 -0.15550703 2.385275 -0.19436851 -1.2309014 0.5828928 0.99325186 -7.001782 0.51963043 2.8560717 1.7816144 1.873118 1.5125904 -4.024206 3.061746 1.721332 1.3187809 3.8947315 2.5850503 1.3316896 3.326167 0.5873725 -0.72423404 0.86518323 -2.0733173 -2.3897436 2.6483123 -6.906449 -3.2367513 -2.3225615 -6.181144 -1.3612705 2.9957223 -3.1293063 -0.45889127 -2.8109007 1.791409 4.9067864 2.3644536 -0.015463829 -1.5153787 -0.88791925 -0.8326038 -0.011640436 0.8338406 -1.9481025 -0.15823403 -4.951159 -3.2783594 0.72296226 -1.0589616 -2.1990283 3.2082155 0.17251909 -2.4045978 1.6220623 4.4187913 5.0341473 1.1384913 -0.79175365 -2.9050736 0.69190073 2.6819892 -2.6914392 -1.047806 -3.9728427 -0.5917658 -2.5475562 -5.3926015 1.1967002 -4.2061915 -1.0590454 -1.1910341 0.8047564 1.0042002 3.1537762 2.2869153 -3.007999 -0.1807985 4.8025584 5.2392116 -1.6659659 2.07814 2.6446538 -0.41175467 -2.0888937 -5.611845 -3.9728575 -3.516362 4.16939 3.5070045 -1.9612871 1.189062 0.0961327 3.7550876 0.8846108 0.24470185 0.11665855 6.1121745 -2.0888956 2.3795724 -3.3468506 1.9743279 -0.05375921 -0.09116781 2.82623	Ethotoin is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.
86289899	0.5570006 8.062076 -0.879487 -4.9385333 1.6992916 -12.799406 -4.5433106 5.4680867 -0.4927308 3.4581604 3.1723866 -7.2456174 -1.515382 4.9020195 2.8195877 -1.8334715 3.7238922 2.2506437 -17.782076 7.6124396 -7.7323284 -9.58776 -2.5643308 -11.973523 -5.5330772 2.0419734 0.4333489 11.720097 -4.5552516 -7.363422 -0.8899548 -4.015821 0.99998736 7.127664 9.814128 6.2284956 -2.0623114 14.004451 -3.1268125 4.8313565 -6.599375 0.14732832 0.95111585 -2.4995546 -7.636034 -3.269265 1.8775399 2.0813773 -0.08663692 11.602827 8.972327 0.2642073 7.207875 3.483633 5.6571465 -5.5356164 -1.9183327 -0.8750144 -3.2706702 -1.6464242 -1.0406463 -7.3789005 1.308652 11.119674 -1.0080128 1.8504972 0.022183418 0.69647205 2.514285 -2.3678396 -0.5153587 4.3450465 -7.6193304 6.0894747 -2.2391555 -1.4017113 -10.295563 9.921742 3.8531299 9.37849 -7.9225645 -4.889406 1.5527834 5.950432 0.93693626 -4.8185105 4.9910274 0.57998526 13.029587 -4.9712214 -1.1163731 1.3878089 1.801906 1.8903329 -0.42104948 -0.7618019 1.7828425 -2.310325 -2.1893644 0.1889568 3.3209312 -0.27304566 -9.542922 -5.1666136 2.3408802 4.192739 -0.63456476 -5.0789504 0.61643964 9.211387 -5.344724 -0.6309835 -6.0542545 -0.75692344 9.862458 -6.3567476 1.9342682 5.6722956 7.060897 10.068527 8.688679 2.1158912 -11.8559 -2.7937794 7.9199624 -17.633707 12.7439165 10.534893 -4.045612 6.1831017 11.173392 -3.402494 -12.386432 9.48614 13.687094 1.7014832 1.448017 -3.2964592 12.2884245 8.851339 -8.040056 -0.26792252 -1.1512216 6.734808 18.093506 -13.23516 -5.407404 11.709218 -11.583989 4.406001 8.97176 0.26224497 -14.029634 2.8170335 -3.5041776 4.0019717 12.592444 8.4874525 14.516429 -7.0203614 -12.911543 1.7559491 -7.2217193 -6.3490696 6.450106 -4.0165544 17.476301 9.78931 -8.75831 1.8631898 3.2851794 7.8119617 4.719598 -0.6225073 0.018718645 -2.3525057 13.128851 8.034761 -9.764485 -9.442892 4.902844 -0.8256953 -9.542528 0.41837358 7.7974916 0.7982875 -7.0887547 0.4605573 3.481862 5.182717 10.253443 8.440419 -1.1307964 -0.7138915 -3.3592231 2.7357852 5.170511 3.6769724 2.3308508 0.8632122 -4.5174284 -6.6459374 5.8448925 8.17467 3.2459822 -3.1153789 1.7311535 -0.56682175 4.3109193 6.516378 -0.8277357 2.559422 -0.005301617 -7.1508236 3.0407445 2.7873173 -6.2446012 -0.66558796 4.370266 -5.8909745 -1.2949915 -0.25678426 -5.8912582 3.624187 -16.921097 -1.7882706 -4.505106 1.5228579 -0.014664706 3.2496183 2.178234 6.346252 -0.6397885 -3.2309914 -1.3364291 0.73050857 10.041016 0.5363797 -6.4256577 -2.5013156 -0.033160076 -4.785742 -1.0235195 -1.2912067 5.382995 -1.4111158 2.4474711 -2.3107512 -5.6846395 3.2471266 7.8330564 4.3047976 -1.2303739 1.8788917 -2.5850608 1.5422158 6.770659 -13.067242 -2.7994475 -3.1450093 -2.4623997 -5.90379 -3.8341925 -2.7151847 -0.7916485 -1.9694538 1.646133 -2.808825 7.360872 -1.2196152 -0.7939236 -2.6202722 2.3486803 6.688773 11.930308 5.2297425 -0.5878491 -4.002019 2.8871713 -2.810665 -7.06468 -7.233897 -3.0915427 2.9297855 7.4036813 -5.4195433 1.2923543 -2.6825223 9.166015 0.50505435 6.458493 -0.82014525 13.539796 -3.4923227 2.9805677 -11.887839 2.7540727 -1.7634579 5.346641 7.9252954	Ibho#20 is an omega-hydroxy fatty acid ascaroside that is bhos#20 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It derives from a bhos#20 and a (3R)-3,12-dihydroxylauric acid.
34536	-1.3836116 2.0325649 0.043366864 -11.019345 -1.7150486 -5.664954 0.85441947 5.6432858 -2.0149155 0.8326894 3.5214052 -4.3141184 -0.28226537 1.2122872 3.2304494 -5.445148 3.198986 -1.6773305 -10.244139 7.856707 -4.896715 -11.799525 -5.860063 -7.9585085 1.9456375 0.57117033 5.136994 3.697906 -0.7279534 -5.500614 2.8271203 -3.6258502 1.2054634 3.8663964 2.3370988 7.585887 1.5351664 5.541901 1.3515397 4.88935 -4.485793 -1.5450559 -2.6549582 -4.203715 2.0692918 3.8152559 4.630715 -1.4175432 -3.3570335 8.086451 7.8179116 2.7396688 3.1077483 8.035263 2.0561557 0.77993435 2.908801 1.4132843 -1.4202452 -2.8109457 2.5928025 -2.9263744 2.7704444 0.48458788 -4.835851 6.1851244 4.539831 -0.08713032 -3.1477401 4.5663853 4.594968 -1.1155473 -9.925131 -2.7003825 -7.110229 -3.066984 -4.006508 1.2414196 8.015688 5.8818307 -7.766588 -3.4267497 -3.65742 1.7856809 7.0429096 -2.9059045 0.34148407 2.2125094 6.4808826 1.8597282 -3.5229504 1.6319505 -1.8494971 5.4527493 -0.24550748 3.5149493 4.3327527 0.26482224 -3.5294237 3.0478208 6.91228 -3.6718965 -7.1284523 -3.6153681 -2.2328699 -2.687751 -1.9250238 1.5378244 -0.0032504797 2.0807927 -3.943325 -0.8544682 -5.049444 1.7028631 2.5906618 -3.846071 2.5374339 5.912424 -0.17532744 8.334227 4.136397 -2.6943593 -3.0341518 -0.28488278 3.5343573 -4.665599 7.339704 4.1761327 -4.495829 2.775427 8.933146 1.8684323 -13.346615 9.470313 9.838496 3.0186687 -2.364021 -5.042351 13.92673 6.860809 -3.5018427 -3.162912 -4.3883424 3.532305 9.150391 -13.4528475 -2.179893 6.36923 -6.007559 0.6837667 2.6792736 -1.3591001 -8.516021 4.144725 -1.0630592 -2.869132 11.178169 2.1450586 1.0066469 -4.0812807 -6.545088 -1.0883971 -5.3148355 -3.7607994 7.0825233 -6.8112264 9.904317 5.634432 -4.9057646 -0.4511844 1.6723169 3.345953 7.160284 -2.9965527 -0.98635495 -0.6018694 9.957484 5.7981896 -7.208902 -3.0354838 5.0262175 -3.1970177 -3.7663558 3.9523604 0.92117006 -0.6557549 -3.8336945 7.248405 -0.47896016 0.5733037 4.0589056 2.550037 0.6432654 0.91014886 -5.280241 -3.1939025 2.2271004 -0.23070347 1.7779458 -0.53085065 -3.519391 -9.470431 1.991687 5.641514 -5.617157 -2.6156702 2.2099626 1.3474631 1.4400599 4.0499687 0.1018302 5.9665847 2.3776236 4.023594 5.694221 -0.2461557 -6.809319 2.5262825 1.9331309 1.8800435 1.883191 5.6423874 -8.298366 5.9779024 -6.4860654 0.06043286 4.6713076 2.1257393 2.271595 -1.1982472 0.05235745 5.6179967 -3.7373521 -4.179283 1.852027 0.21113592 -0.635 0.16938584 -2.9977534 0.3144511 3.3001144 -0.21136567 -3.97381 -3.587887 6.7429748 -1.1517106 4.2776527 -0.024637096 -5.274909 2.1222014 4.0783725 5.602972 5.2926855 1.9163443 -6.7688365 -3.8228188 6.5259542 -6.3059387 7.6115913 -3.668045 -2.2420475 -7.7980795 2.8490362 -1.270864 -0.7162563 2.2892787 6.3637743 5.029338 6.37232 -1.8123975 3.9128108 0.86546135 3.9930847 7.67783 7.1849103 -2.7478034 -1.4299376 1.2291784 0.9528773 1.7497427 -7.470076 0.66924125 -3.069466 2.1753817 7.496347 -3.4493403 2.8991697 3.124993 4.285615 -0.9605681 7.936691 -4.8844 5.769016 -4.115017 -0.15592296 -9.691552 2.2330375 2.3330631 7.696656 5.23303	Iooxitalamic acid is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.
6443227	0.7203132 1.9049445 -1.2730955 -5.5841975 -4.396878 -1.4605547 -3.781128 2.500654 -3.4531393 6.464791 5.1893635 -2.8996916 4.916724 2.9168053 2.6526756 -4.1376967 4.4783673 -0.8175063 -7.4999795 -3.492527 0.6714885 -2.8815348 -2.8886695 -6.1465573 -3.5832322 -1.600955 2.872808 10.896785 -2.912198 -4.334672 -1.265483 -0.01921289 0.51482296 1.5204124 7.024247 3.0642116 0.13268185 2.9254098 0.77234685 0.30652463 4.2018027 -2.4880245 0.47648355 -4.1409855 -3.8547075 1.7445632 -0.5607405 0.44189012 -0.45368204 2.6015835 5.010252 -2.3607671 5.0816755 5.5771313 3.0342185 -0.5838307 -2.2029283 -0.803419 -0.28334564 -4.1867833 3.7261183 -3.2481787 -0.027042225 7.92575 -2.678398 2.8089767 1.9776175 -2.3790607 5.424708 -1.2841895 4.4367867 2.547063 -7.7328167 1.2416099 -2.192761 0.26798397 -5.3934965 2.4830935 3.5641382 -1.869493 -4.2374086 0.40817073 -1.3834664 4.2970324 1.7437096 -0.3859154 -0.40184522 -2.4533923 4.046969 -1.3044494 -1.4564452 2.772497 5.8883724 1.8231416 -0.27581042 -0.67412204 2.94453 -0.52526605 1.6828749 -1.1795709 3.0957656 -1.5436418 -4.431748 -2.2967834 -3.6648595 3.5642085 -0.99087644 -1.1656978 3.776143 2.6102018 -1.7267861 1.470918 -8.011259 -2.2683783 -3.0232182 -3.2999265 -3.3501158 2.6809483 3.9332483 7.7656393 5.0946274 0.9856229 7.2140512 2.2379112 1.3364701 -9.303656 4.6235585 4.590609 -1.6858989 4.8288665 2.951617 -2.1606793 -7.1024995 3.595233 5.343176 -1.8394482 -1.2242348 1.8279191 12.272278 6.040027 -4.613194 -0.44672227 -0.5497044 5.0815144 4.0316944 -15.002389 -2.39385 2.1923661 -8.87193 1.0198041 -4.964676 -0.6093182 -10.068429 5.4246097 4.2325196 -2.3554451 1.7486695 8.1969795 10.412213 -4.260914 -8.432532 3.6320133 -0.5063166 -6.391432 1.3754632 0.6827204 0.28101695 7.087251 -4.4477315 1.8171239 1.8666704 7.0339966 -1.7129977 2.459237 -3.4562056 -1.9835619 7.7528076 5.555977 -2.9059453 -3.3117833 0.72438204 0.18149614 -4.853611 -0.51342976 5.6021647 1.1604347 -6.0624437 0.28347495 0.29055896 1.0410371 2.0706668 7.9905634 2.8667119 -2.604697 1.7726706 2.0744596 6.064684 -0.12342286 3.057795 3.80648 0.14319691 0.6952636 2.9087539 3.245769 -2.2735653 -2.552207 2.2302096 -3.791961 2.5135934 -0.2516839 -3.8774028 3.2947598 0.92590404 -6.121041 3.6387727 -1.8684653 2.4298935 -2.2087626 4.7001324 -0.6637173 0.30122545 7.198794 -4.420536 3.1563833 -8.517604 4.984971 -2.4841745 2.0059187 -0.6499343 2.6764007 0.5536397 1.2369666 -1.433418 -5.040663 2.7585287 0.40968168 1.7988138 -4.1560593 -3.589678 -6.136984 -0.8518653 2.9834507 1.1980466 -3.157425 -2.0057697 3.0302615 -0.5122463 -0.010905996 -3.093524 5.6176734 1.6995379 0.3032732 0.20046881 0.9206282 1.9312352 -2.4005928 4.025524 -3.2238646 -2.080021 -2.100318 -1.1531706 -5.852006 -4.13655 -1.2460523 -1.5447385 5.399225 3.4739256 2.5128543 3.3762422 -1.2537627 -4.2118144 -2.397411 2.2522845 3.3984606 -1.5678676 3.1773224 -0.07712105 3.5915651 3.195968 -1.0732025 -9.075867 7.1541486 -4.4228134 -1.1432323 3.0511334 -0.98688954 -1.7522097 -1.118803 6.582338 5.5412397 5.4552264 2.7707222 3.8587093 2.394116 -1.087447 -3.753253 1.3805653 2.89897 1.4511415 1.6534177	4,8,12-trimethyltrideca 1,3,7,11-tetraene is a sesquiterpene that is trideca 1,3,7,11-tetraene bearing three methyl substituents at poitions 4, 8 and 12 (the 3E,7E-geoisomer). It has a role as a metabolite.
4878	-0.83218 4.537812 -2.8510902 -2.554765 0.12783709 -4.73724 -8.191584 4.59556 -0.18350199 3.7729023 6.4379587 -6.626606 0.89580095 9.74025 4.9355946 -1.1829852 4.9836564 0.27367327 -12.240558 3.0865839 -6.6284213 -1.3709699 -2.6289814 -6.070321 -2.9185517 -2.5378137 -2.0588007 8.440657 -1.3499045 -5.016159 0.33573258 1.6360358 4.9683213 6.1575303 3.611046 4.275815 4.229777 1.2481362 2.853068 -2.4159162 -1.8405468 0.82852644 0.39831567 -5.4672995 -2.8885565 -2.4987464 8.593946 -4.843404 0.1915745 3.4944706 5.608605 -0.43300027 4.632328 3.0263803 -0.22259416 2.1227036 -2.1754794 -6.4792995 -4.3261285 -3.3872702 0.111561134 -1.1344026 1.1562898 3.2953343 -3.0486116 -0.2589118 0.3666613 2.1596208 -1.7846044 5.8746414 -1.0240479 2.3481038 -3.2797844 0.20565683 -1.4609678 1.8653638 -4.610712 6.04444 7.46799 6.132156 1.6311351 -1.749828 3.5114756 3.4999442 -1.9555984 -0.37894034 3.309798 -1.4696182 7.9252763 -5.966312 -2.9060922 -7.8854213 1.7978086 -0.08817522 0.19691241 3.2366626 1.3388101 1.265254 -3.2216797 1.3713517 -1.2628242 -2.9848738 -3.0641532 -0.3812229 3.6174636 -0.2567621 0.8495019 -0.76982504 1.7767555 4.9249415 -5.287468 -3.4647694 -5.4101744 -6.7512 5.6690345 -2.4839945 3.1169143 2.1299005 4.330674 6.2017846 2.1952431 -3.3662682 -6.8315434 -0.364865 5.2796216 -4.0619993 8.768999 4.566006 -0.40674192 4.852297 4.6426544 -0.2415455 -8.458138 3.739613 7.902405 2.255388 -1.6848903 -2.4666457 4.8349686 6.6828747 -1.3725536 -1.875665 1.256186 4.9455605 8.521185 -7.9205813 -4.4670944 5.6908536 -9.302458 0.9682031 7.6842504 -4.36936 -12.198604 2.651793 -2.9980202 -0.97836936 3.5469403 2.6697197 1.5743656 -7.1777043 2.0827985 -0.7321402 -6.946821 -3.035462 2.2031517 -5.2755947 12.237318 4.986581 -1.3903356 -1.9336078 0.61943084 -2.3964255 6.9860487 -3.2113962 4.837614 -4.0359917 2.5715961 -2.028943 -1.1614082 2.288173 6.571549 -2.4735756 -0.8911507 -3.2769344 6.1484485 -0.99529654 -5.8844495 3.387397 -2.028743 -1.1916173 10.556913 -1.4365964 -1.5141222 -3.2420447 -2.6032524 -1.0283595 -1.7730006 -5.8198786 0.14463462 -1.6957437 4.936919 -7.473815 3.3184397 1.8162868 -0.5338654 4.1906 -0.7088546 -4.918752 7.7197905 2.621624 -0.36164832 9.173539 3.7546186 7.4902544 5.1671886 5.5879774 0.42001224 6.565134 -1.9202965 -0.13482094 3.7618706 -15.339005 -5.1709213 -2.2296646 -7.031009 -1.6655636 6.013898 -7.1365004 4.0336914 -4.7730317 1.1711626 9.391858 1.7635711 -2.031604 -0.59915495 1.5027708 0.24366839 1.0042331 3.079174 -0.75539035 1.0229805 -6.243435 -3.0530167 0.92688525 -0.83893186 -0.5523131 5.102641 -0.6447075 -4.01441 -0.9167691 2.4431472 5.2340536 7.6378245 -0.7937013 -4.278259 1.168786 1.4204684 -6.0684285 0.85906726 -5.6955004 -2.5957332 0.18768443 -4.926002 4.42353 -5.5019264 -1.442796 -1.6409485 1.2603043 0.4827231 4.096545 2.1745048 -0.45191813 1.9057537 6.321524 11.061958 -7.153287 2.7056684 4.220314 -1.3255509 -0.74909014 -5.5510364 -5.331866 -4.1382003 5.0374293 1.8604374 -3.8528416 1.0300429 -2.3271923 2.5330799 -2.3108637 3.5296528 2.664484 5.986889 -5.258145 1.5813476 -4.6570067 1.4522355 6.050825 -1.1563871 0.64335364	PP2 is a member of the class of pyrazolopyrimidine that is pyrazolo[3,4-d]pyrimidin-4-amine bearing additional tert-butyl and 4-chlorophenyl substituents at positions 1 and 3 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and a beta-adrenergic antagonist. It is a pyrazolopyrimidine, an aromatic amine and a member of monochlorobenzenes.
71581062	-0.94780356 20.655533 1.8300009 -23.403387 -8.048103 -40.302334 -3.2972841 13.155776 11.106861 27.369734 18.680897 -19.89206 -0.11280419 18.029186 18.011984 -23.54605 19.537878 -11.465644 -68.746864 4.141054 -11.000822 -39.76708 -30.151918 -30.820385 -26.283442 1.5582335 11.269877 51.20119 -11.384319 -27.448421 -0.8310625 -4.823385 10.2194 20.637772 52.961403 12.374856 -8.379811 30.687616 3.474696 0.63985336 -5.1913424 -1.3031855 -3.9794922 -18.911581 -27.134499 9.069609 -0.25005963 15.389057 -5.652068 43.636616 33.890743 -15.388688 39.348763 24.926714 41.868015 -9.609514 -14.377451 8.287384 -12.1593685 -21.192219 21.246515 -28.037767 5.1848903 36.42101 -20.026024 10.533847 16.255175 -3.3602345 21.936304 -13.63283 13.651013 18.755617 -49.24122 13.763168 -8.793028 -8.003217 -47.64653 24.230944 10.081593 -7.2496805 -33.13209 -12.392101 -17.1079 14.716221 13.623163 -4.1878543 20.384647 0.07335816 31.523617 -11.579476 -6.2651076 10.353418 23.652445 9.411629 -7.4029346 -7.740174 31.736788 4.053188 13.145333 -9.422718 26.836275 -1.2569642 -40.97645 -12.080701 0.114782974 16.980137 -4.988803 -5.5547156 18.320532 23.874304 -24.762262 15.440128 -23.250465 -6.0467014 18.418697 -23.217012 -18.513716 16.025831 32.14603 42.333294 40.336716 9.204661 -0.13684902 5.368079 17.117447 -72.858116 52.053726 38.103283 -23.714413 37.809414 16.240168 1.510366 -46.02654 44.06982 57.988342 1.1099701 8.26443 2.7137105 72.97337 45.745586 -29.966105 -1.2018838 0.546881 25.932018 52.51896 -71.72377 -17.289442 39.659283 -57.163128 8.2741 0.8689018 7.3298817 -55.474586 21.799536 10.968855 4.0072703 45.732998 49.39326 73.366425 -23.372723 -66.70645 12.802829 -24.322338 -23.96021 18.731651 -8.574267 49.48536 39.239006 -40.141144 6.8795934 25.962708 46.67449 9.974895 5.7292166 -21.457497 -10.0716095 53.9968 43.996338 -16.664553 -20.201138 -17.341259 5.912819 -35.222057 -2.200151 22.583664 1.8545202 -7.5716105 -10.409712 7.391275 4.8207965 12.399397 43.933086 15.916022 0.6620431 2.7177403 14.52236 21.728022 2.7335439 7.12496 15.99944 -5.560376 -2.7867746 22.655949 38.3206 6.961222 -6.1737833 3.1897912 -7.6314096 8.571685 17.133472 -13.769538 3.320338 -11.493681 -29.380857 0.6239124 6.8422995 3.8531327 -2.112407 31.69315 -13.055355 -5.5293217 22.992998 -20.3366 26.769093 -39.467796 -1.2789959 -25.608168 11.828057 5.113864 16.160276 2.0239856 11.952631 -7.91069 -15.051281 6.2975135 6.0492277 29.505823 -17.633602 -34.56351 -31.002771 -7.0275893 9.352013 0.44077465 -17.255966 10.353288 13.228835 2.917667 -11.212369 -12.594665 17.932858 14.469805 3.0986202 -7.0216236 12.578755 14.703462 7.12505 14.052369 -40.372055 -18.021746 -1.1071184 -14.809031 -36.563103 -6.6634054 -3.976529 8.119678 10.271979 20.596151 18.431372 29.754385 -12.292814 -11.093349 -4.919762 16.409395 7.7322845 27.350603 42.086178 -4.9860573 -11.967116 23.61825 12.19398 -24.00218 18.340714 -14.578079 -4.3486032 33.39483 -18.965057 -12.155347 -13.090646 45.590294 23.602606 31.976189 -0.37086862 41.543495 1.796289 7.3114057 -40.32111 -1.7200139 7.2758765 21.133434 13.363836	Alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
100526	-1.8998796 1.5081874 -0.25139892 -3.5243804 1.3921535 -4.363835 -1.7945244 2.1906817 -1.302264 2.1909018 3.89132 -3.8811955 1.8943152 2.8613176 3.484824 -1.0586314 2.137958 -0.1281669 -5.8346486 2.3604305 -3.1449165 -4.447218 -0.82523817 -5.710613 0.8302713 0.51463044 2.2706785 4.7796016 -2.259957 -2.4595819 -0.6655914 -1.5041724 1.5495882 2.7312694 0.41803953 3.2912107 0.7401644 2.8068295 0.6443324 1.0878317 -1.6978132 0.3193391 0.6535081 -3.075799 -1.4151531 -0.89308727 3.7689908 -0.88723034 0.08860234 5.2532597 3.467534 0.89086324 1.8241043 2.6621323 0.30761886 0.005547479 -1.9130012 -1.0465972 -0.75817996 -1.1627728 -1.072662 -1.4003766 0.7329408 1.3054148 -0.8555478 0.038598537 1.1063921 0.22444454 -0.55141234 2.253375 1.7724613 0.26813352 -2.349358 1.1519876 -1.689705 -2.6317441 -3.7480452 3.244509 3.6908689 3.1622813 -1.2051958 -3.0522542 -0.90739936 0.40416947 1.5159807 -1.4798601 0.11399126 -0.7725523 5.132343 -1.5360118 -0.7440388 -1.3370495 0.29546118 1.7827971 0.9306733 0.31935668 1.6089594 -0.17618549 -3.1608536 0.20514989 1.5671624 -2.0153408 -4.0705304 -1.4808745 1.9455441 0.53059286 -1.1998088 -2.0697057 1.2414085 1.2646385 -3.5235941 -1.5891047 -3.3154995 -0.42189157 4.0957007 -3.1821482 1.919447 0.4019708 0.3529277 4.7740602 2.1972523 0.4167556 -3.4099963 -1.3263721 4.0627093 -4.6995316 3.3859668 4.0502143 -1.4442989 2.5026662 2.8690467 1.116087 -5.324754 1.2185199 5.073972 2.110256 -1.8577206 -1.6684282 6.377619 3.675848 -2.2164905 -1.1047244 -0.24326134 3.4257507 5.9309187 -6.791265 -1.17572 1.8694671 -4.9818726 1.4269538 4.1523066 -1.8695668 -6.471238 2.35052 -2.0541246 0.9474272 4.541673 2.0689554 2.0866954 -4.0224147 -3.6077483 0.042973503 -1.3904356 -3.1719446 4.737142 -2.0563715 6.1616044 2.9496634 -3.0768998 -1.3409834 -0.062385723 2.131485 3.3852482 0.054085806 0.75429726 -1.7580746 4.8554344 2.5812945 -4.758611 -1.1917048 3.9037364 -1.6126631 -5.1719065 -0.35158736 3.0602663 0.09034651 -2.931954 1.341454 -0.255941 1.569627 4.0989485 1.3539675 0.4664719 -0.55891204 -3.2734108 0.4921494 2.4987204 0.23582903 0.46257114 -1.0389223 -1.0938425 -4.8978195 1.5624111 2.7755136 -1.9789255 -1.15746 0.5495315 -0.10821166 2.8270895 1.8457785 -0.9091559 2.9522696 0.887688 -1.5491942 1.9804976 0.8650469 -2.8647146 1.3206043 0.8117 -1.494185 1.4269007 -1.319972 -4.0598745 0.8721093 -4.4939175 0.23215142 2.2695718 0.9128646 -0.7108942 -1.6454527 0.8033532 3.8794012 -1.1051571 -2.4953454 -1.0276273 1.1083498 -0.20080128 0.33796763 -0.07460022 -0.89461166 1.6607603 -0.8890476 -1.0484171 -0.7375361 1.5025845 -1.6010883 1.4147072 -0.81678027 -1.6568828 1.8097496 2.7707753 3.4478266 1.2472696 0.99947524 -2.8884883 -0.8993317 2.2819958 -3.8550909 0.32910767 -2.882364 0.48345882 -3.9650948 -3.2475328 0.87243026 -3.0460904 0.32381082 1.0707676 1.828943 2.7366924 1.105817 0.53894025 -0.7338491 1.0740821 5.6289163 4.797016 -1.8080844 0.8967096 2.2281315 1.4891764 0.39188817 -4.812348 -2.602129 -1.8265823 2.3536732 4.710385 -2.783709 2.1715915 0.3425391 4.445036 0.22264709 3.3507342 -0.20411503 3.6337562 -0.41256166 0.59341264 -4.1773663 1.9308474 -1.0369304 2.7039063 2.2759676	N-acetyldopamine is a secondary carboxamide obtained by formal condensation of the carboxy group of acetic acid with the amino group of dopamine. A dopamine metabolite. It has a role as a human urinary metabolite and a marine metabolite. It is a secondary carboxamide, a member of acetamides and a member of catechols. It derives from a dopamine.
5312779	1.9896778 3.4173007 0.6937698 -6.7676396 1.7673779 -5.345679 -1.4730382 6.363122 -5.4871254 2.9878516 4.5572667 -9.697488 1.1117501 -3.5655625 -2.3317652 -3.6950567 -2.520064 4.899205 -9.263882 -0.33385897 -6.2205234 -4.8428745 0.2563684 -13.721734 -2.4430752 7.891431 0.9219089 7.2366147 -5.9703174 -4.903251 1.0894023 -4.8107615 -0.19557063 6.076048 5.876392 6.445029 -5.63394 13.592378 -2.5999556 8.4523115 -2.9179153 -8.803917 -0.58983797 -1.7724973 -9.852531 -0.062337443 -3.0162718 3.3816876 -0.9398502 7.0577226 6.6911874 4.1954145 4.9577613 5.9282346 4.9872494 -6.647148 1.8572494 -0.94969803 1.4646034 -2.8774877 -2.4497252 -11.273151 1.8344234 12.664735 5.8128867 1.1912884 -0.48231244 -1.2327008 2.2594042 -1.660939 0.11663945 -1.9153473 -4.262767 5.9805117 -2.2307107 0.028389826 -0.45952684 5.20811 1.0922048 1.391771 -7.474098 -2.2583199 0.84212697 6.84562 2.4980526 -1.7431108 3.1707804 3.3631063 11.992292 -4.9464808 2.9088426 6.005637 5.020464 -0.84787965 1.261527 -0.43346173 0.85590684 -0.7156053 3.9690244 7.8604836 5.597102 5.0944705 -5.331288 -1.6004099 -8.005741 5.1537037 0.44908974 3.2917306 3.1651118 8.597145 -4.597774 5.4107494 -7.3247843 -1.2626506 1.1930988 -1.8537974 -0.83640844 4.451297 6.324359 9.939815 10.69511 4.769083 -8.040342 -1.163031 2.9757993 -12.834566 6.711562 10.766806 0.791626 4.6077147 11.724895 -6.156691 -4.389825 4.082595 7.0835395 -2.3623004 4.3354516 2.86688 13.9834 -1.8902053 -7.1963997 1.6422304 0.41965166 5.476451 11.509379 -15.102424 -5.6074853 10.00856 -7.136846 1.9340936 3.0109694 -0.7504456 -6.77475 3.3490877 -4.815576 3.9435787 7.0792623 10.034349 13.47107 0.32795116 -9.237202 2.31248 -5.4750676 -7.41509 6.9648094 1.2220311 6.8384333 8.927793 -4.324136 6.67136 3.3446789 9.481829 -1.1605269 0.6797443 -2.7814624 -0.99257815 14.279436 5.9571257 -13.354755 -14.255774 1.7996964 0.50674874 -5.9199243 1.9084232 7.866991 5.0665817 -2.5396771 0.1956088 6.1852627 9.389778 3.005271 12.579679 -2.9687788 -1.3687202 -0.82466054 1.7622502 0.54222184 7.019344 5.080739 0.87369037 -7.274611 -0.52625346 3.2801948 3.293947 1.4770932 -8.301681 1.1175842 0.46896622 0.83579105 1.2059133 -3.0957665 -1.0558865 5.1600647 -8.5844345 0.9947634 -1.0818789 -8.568954 -1.9958754 8.891819 -4.3327165 -3.999104 5.893014 -5.204561 4.981241 -18.29821 1.9287618 -5.611567 1.0131916 -7.0406694 8.334662 -0.22731872 2.4927936 -5.931054 -3.9594882 0.77434635 0.017466247 10.306362 0.7139258 -4.390407 1.2349405 -1.5967423 -3.2858584 3.422952 -1.787291 3.778075 2.973228 2.4395149 -3.3142335 -4.798847 6.7891293 6.228223 -0.80281353 -1.8929168 3.4738479 0.40013632 -3.0018442 5.8182483 -7.799051 -6.497001 -3.4049513 1.0653619 -5.9340506 -0.7895431 -4.5439625 4.8862376 0.013202384 1.7118196 -7.144096 7.9325585 -3.5943766 -4.70047 -4.15097 0.66386163 2.9096706 1.2497089 10.206599 -4.79181 -4.4837203 6.7457623 -4.683366 -5.9501286 -1.5998281 -2.5729878 -2.100311 9.129934 3.3398428 1.4786737 -0.16748428 6.433867 5.7952104 8.6084 1.5387926 6.115832 -0.86583966 2.353402 -8.145498 5.6902266 -1.1913147 5.248901 5.244729	2-hydroxyhenicosanoic acid is a 2-hydroxy fatty acid that is henicosanoic acid substituted by a hydroxy group at position 2. It derives from a henicosanoic acid.
70630	-2.052723 1.665859 -0.4573558 -1.528871 1.18271 -3.1208172 -2.8516479 2.408206 -0.6761972 0.38236693 -0.14457637 -2.6462626 2.0081804 2.4676983 1.1627436 -1.1495777 0.17672735 1.6134286 -4.3030987 1.9558501 -2.6188629 -0.9933194 -1.1921023 -3.1773353 -1.1060665 1.262358 -0.39528826 2.4982889 -2.5692797 -2.3956592 -0.82166183 -0.7188846 1.8422414 1.7584325 0.456389 1.6169636 1.3173355 2.427859 0.8743932 1.6953847 -1.6476556 -0.6936734 0.04408616 -0.59354746 -3.458901 -0.21121773 1.7460454 0.004757628 -0.46568623 1.0491116 1.4447491 0.49534172 2.1350598 2.0978906 0.069567606 -1.0506574 -0.004270807 -1.6604291 -1.7323928 -1.3295612 -1.0859684 -2.298312 1.5213134 2.3127098 -1.2740682 0.38204092 -0.5809813 0.18177478 1.1689205 -0.41501936 0.25937366 2.623762 -1.8204392 -1.206871 -1.2826693 0.17298068 -2.7532408 0.18149917 1.5288792 3.110527 0.7839047 -0.49587566 1.1676651 1.8744415 -0.44020724 0.07411654 2.240776 0.8839365 1.7919371 -0.60252255 -2.2250643 0.6059494 0.17849316 0.05263146 -0.24624784 0.29180676 -0.4815354 0.62984097 -2.2202435 -1.1056373 -0.7344674 0.049434133 -2.137758 -2.2759585 0.14072323 -0.64710015 0.9959533 -1.5069958 -0.08935814 1.8515826 -0.09997466 -2.199379 -1.9695058 -1.0527582 1.4648759 -1.5576206 3.086549 1.746716 2.0675983 2.8890817 1.7509593 -0.1449179 -3.556145 -0.43374255 2.3343687 -2.7889242 3.4061103 2.4854517 1.7580032 1.1361681 3.3600774 0.08091162 -2.9700525 0.5817746 4.4946265 1.4795458 0.15564923 -1.9587517 5.9061346 3.5780897 -0.8567798 0.13332137 1.291271 3.1544418 3.7460234 -5.5135045 -0.57612705 1.4023709 -4.58167 1.7070895 2.1996508 0.50755453 -6.1104684 -0.8299583 -0.52425027 -0.2463719 3.623099 1.4320517 3.3507571 -2.704987 -2.2140646 2.1580462 -2.0360386 -2.4281907 1.441354 -4.404855 3.4309545 1.2404062 -0.91450715 0.3531991 -1.1673793 -0.22268188 2.8838701 -0.6349976 0.7703209 -1.5108346 2.739784 1.3531492 -1.2283611 -1.9324653 2.9630117 -1.6693966 -1.9329945 -0.61239564 5.151372 -0.86355805 -2.9799519 1.5345116 -0.17676446 1.1731954 7.4237294 2.808758 -0.299175 -1.5340993 -2.153129 -0.025845591 0.8540247 -0.04255639 0.5284402 -2.2532742 0.071275204 -3.1091523 1.9585762 1.3800333 -2.0209663 1.2802032 1.2354593 0.92612636 3.415584 3.1589432 1.0804526 3.0995438 1.8106786 0.35266948 3.4061377 0.14884067 -2.2352228 0.88807356 1.0200115 -0.65435904 0.46643606 -2.1838381 -3.533489 0.5574878 -4.276521 -0.27295047 0.45321807 -0.5521827 -0.33118197 -1.5380609 -1.6190803 1.7359029 -0.7807367 -1.9785745 0.9486556 1.3860575 1.999676 0.7763518 0.62932533 0.86193246 1.0214136 -1.6469932 -2.5423677 -0.19056211 1.840059 -2.2001169 1.9252955 0.73013234 -1.4880269 0.516219 3.1897428 1.2624464 -0.46073493 0.5939383 -2.1111665 0.75948566 3.2689767 -4.1634912 -0.6593606 -1.9882013 -0.31436974 -1.8749135 -1.4967453 0.839915 -1.780514 0.061395023 0.50928277 -0.67579764 1.6994301 -0.13153385 -1.1073768 1.1005247 2.0104842 3.6119163 3.4570475 -1.391302 0.8301497 0.0070026666 -2.0564737 -1.6093814 -1.0641081 -1.4501822 -1.0168766 0.7233023 2.7727265 -2.5599847 0.7107133 -0.7863258 1.7955002 -1.6471912 4.0306 0.3811554 1.6876825 -1.4439895 -0.35371462 -1.4003865 0.23864652 -0.43531433 2.5535457 1.6001219	Dihydrourocanic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a dihydrourocanate.
86289781	2.1224396 3.866291 1.4087164 -4.6634254 0.012203747 -8.261662 -2.2892294 2.9081497 0.15566382 4.2106266 3.9738345 -5.017769 -1.50422 1.9412006 1.2185478 -0.7939805 3.12615 1.4533613 -14.17375 4.0233817 -4.6531916 -8.385868 -3.0244725 -10.122148 -5.853339 5.187755 1.313317 10.29342 -3.1180062 -4.8769784 0.85436153 -2.8182228 0.31578878 6.363653 11.649427 4.469849 -3.5624747 11.453711 -2.1560087 3.3334424 -5.086114 -3.5319173 0.23569448 -0.62478554 -5.6912 -0.019958258 -1.1322261 2.0261512 -0.49772918 9.123733 6.134139 0.13279898 5.9473734 1.9952571 6.343418 -3.1667793 -1.3858474 3.774373 0.13279298 -2.1536548 0.1469722 -7.080234 0.1044656 10.491391 1.1274309 -0.7535415 0.963683 1.5288124 3.0367146 -5.936827 1.1748644 1.1385239 -6.992605 4.93793 -0.858858 -1.8334289 -7.4539757 8.488501 2.0408242 3.421369 -8.684074 -3.5573146 -0.013498805 5.7197285 3.0957937 -2.6972086 1.6954727 0.89312637 9.90193 -5.2459817 0.75362194 3.1881633 4.6222982 -0.026416041 -1.3782554 -2.223852 2.2947433 -1.4090716 2.4694269 2.2389605 6.243915 1.2151241 -6.5899296 -1.7442727 -0.5973346 5.7392244 -1.0899944 -0.52070737 2.213365 7.654527 -5.520193 3.8372157 -3.898423 -2.2265003 6.34522 -4.3131676 -2.9586513 5.337579 6.9691358 8.096817 9.600176 2.5440776 -5.592919 -2.1739755 4.868391 -16.430468 9.660955 8.535468 -5.93359 6.1961503 5.645829 -4.26048 -8.479933 7.466727 10.681737 0.24410781 4.918025 0.8439116 12.167703 5.7327013 -5.7058983 1.1362184 0.37826252 3.9927182 11.827548 -11.578807 -7.082515 12.566334 -9.014261 1.151272 3.6656399 1.2901509 -6.3815947 2.1726863 -3.0032382 4.0937824 8.619489 8.907024 14.438948 -3.4038684 -12.661778 2.026709 -5.1194873 -4.041405 4.9947605 0.06560619 11.469104 10.15631 -6.5346074 3.391202 4.9168477 9.275098 0.9044497 0.29418623 -2.5263429 -0.36516264 12.369993 6.5349216 -7.855605 -6.632426 -1.3791319 0.3808025 -7.634937 0.7377267 4.946421 1.8114173 -2.0513048 -2.8381166 3.0543578 4.5941343 4.6571155 9.827134 0.22970651 0.11992809 0.9444325 4.444067 2.9163938 3.6442058 4.805405 2.6751251 -3.6277223 0.42549872 4.453156 6.4186473 2.7721162 -5.2297935 0.0064839125 -1.4430169 -0.082805075 1.7188568 -1.4211683 -0.7698436 0.37429476 -7.8798456 0.31001037 1.7802161 -3.0229816 -2.4826846 4.976409 -3.976198 -2.2754421 4.154655 -4.4167767 5.532387 -11.716459 -0.64402163 -7.1528435 1.5132914 -1.4062762 4.9710345 1.2681416 2.1551797 -1.6562499 -1.849587 -1.5157455 -0.11326197 10.0414 -0.4799252 -7.8253355 -3.349732 -2.5035808 -2.5104954 0.537246 -1.0095451 4.277512 2.9570932 1.2786641 -2.58902 -3.1319375 2.8967788 5.8347507 0.7086967 -2.446917 3.511264 2.6157346 0.1873272 5.6347003 -9.2884245 -5.729721 -1.8021944 -2.6314788 -4.876752 -1.3659838 -3.121427 2.7835972 -1.235227 4.5144777 -3.4112592 6.840576 -2.445331 -3.727364 -1.9290166 1.5586704 1.112489 4.233523 10.571244 -2.8998837 -4.869974 4.4871955 -1.2853649 -4.2319694 -0.8526252 -0.4048818 -1.2361634 5.522525 -1.2806598 -1.5451111 -2.628202 7.705798 4.939232 4.196187 -2.1220255 8.706378 -0.89228845 2.5161994 -8.44198 2.8513024 -1.4542087 4.518919 5.029457	Oscr#21 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-13-hydroxytridec-2-enoic acid. It is a conjugate acid of an oscr#21(1-).
74990	8.316202 13.371484 -4.909757 -7.648776 -6.10389 -4.4162865 -14.858879 5.34668 -3.5892456 4.0265813 11.692492 -13.742537 -2.1126313 20.835253 0.34293938 -0.93107444 15.185615 4.5676303 -11.398043 8.257669 -7.1233325 -0.82644844 -11.351971 -9.34428 -5.007002 -2.6975327 -0.77898294 18.534504 -5.591582 -4.591424 3.1652205 -1.1598058 2.2664926 10.415217 6.7556105 1.3900195 2.8274333 5.784598 -2.3208551 -4.7093825 -6.71926 2.7221777 7.502615 -5.3917246 -0.16804631 -1.0567371 10.346058 -8.8614025 0.093673244 1.4454409 10.203762 -3.7288613 2.493954 4.6899247 -5.304474 3.5847783 -5.4760165 -3.035467 -9.219295 -2.5933867 4.6304913 -5.645733 -6.5032825 13.100584 -1.3963914 -0.3913015 0.048744977 3.7344637 0.08126489 4.8797774 -1.8843004 -2.04724 -2.486368 -2.9588032 1.2431579 -3.8573856 -2.6455343 20.226942 15.048852 11.864696 -3.4871676 -9.116875 1.4460243 10.785249 2.6258833 -9.078207 4.2244444 -3.5090458 22.790154 -12.145487 -1.7767131 -6.6817875 -4.88295 -0.8067846 -6.7124243 12.5443945 -4.1853 -0.48438025 -6.831414 3.506516 -0.9931496 -15.210066 -15.75572 -2.155076 6.231693 4.4472013 -1.0158378 -7.517133 -5.915394 9.260841 -4.6751003 -1.723866 -0.18416011 -1.3462493 18.749203 -9.2875395 -1.071698 1.5122975 10.461575 11.929837 2.7696433 -1.2230825 -10.684211 0.9786285 13.611365 -13.9327135 15.700903 11.077575 1.374012 9.824958 8.248103 1.2716366 -22.248428 7.825979 21.15971 6.861193 5.9773746 0.8735842 7.2844186 12.175084 -4.5206933 -2.3551402 -0.35750392 7.2977357 7.553718 -6.130882 -9.0108385 10.528411 -7.5723042 2.843199 4.7822437 -1.1221968 -16.993933 0.2777607 -3.4301205 -2.067785 7.4896865 4.5265994 4.599812 -8.629877 -7.523023 -1.3007889 -15.764209 -8.054388 -1.4094442 -12.865831 19.428509 7.252765 -5.90512 -5.940657 -5.1492543 -0.28029168 11.751258 -3.588339 -0.64369524 -0.5755548 0.70864797 7.011612 -6.779848 6.4199114 6.5135136 1.3260652 -10.153974 -0.7476326 8.511759 -4.4433346 -3.9232876 7.9143825 -1.7472963 5.3615327 14.184921 1.9938672 4.1172547 -3.6409802 -6.701177 -0.28403687 3.9135692 -4.7950306 -0.975174 3.1126695 10.609796 -8.078157 1.8256605 5.4953303 4.73994 9.548585 5.4337716 -3.5955486 6.5973234 11.414041 1.8679519 5.2047615 2.9128125 3.0037422 10.720403 2.545164 2.0947404 -3.5322964 -7.106833 2.644138 9.473104 -16.345358 -8.765959 -9.445383 -9.139992 -5.926975 5.6171975 -10.136853 1.4526671 -3.6061997 -0.17024554 3.399387 7.250667 -4.125108 1.8204174 5.882235 -1.2277265 2.7943416 3.329978 -4.037319 -0.8907938 -15.319595 -12.868953 1.5257701 -6.770172 -5.087298 7.5021653 7.491826 -7.9660773 -0.5226305 11.814596 7.6725082 11.781914 0.38817543 -8.275709 3.4300911 7.6402206 -8.512787 2.0814512 -13.432886 -4.090699 -3.7259846 -11.412862 7.136993 -12.884084 -1.1397688 -5.1227174 -2.0415294 6.4806805 7.7409763 4.4436126 -4.1065865 -0.7020048 15.19853 18.662876 -10.09599 -1.3772699 1.2782841 -8.094388 -8.921242 -18.485338 -9.51605 -11.254216 8.2386 4.466863 -8.2682295 -0.35954416 -3.4031591 6.820761 -0.7799599 2.6896002 -0.5488801 18.012802 -5.021797 2.4691958 -12.71135 2.5709329 -2.6507387 -0.59640276 9.114798	Irinotecan hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+).
52951515	-3.0800283 3.098257 -3.26695 -3.0814023 -2.6908708 -8.039736 -9.9089365 1.7016358 -0.37594858 4.87839 11.925781 -11.548709 -0.5101945 17.065659 10.391728 -4.202916 8.43041 0.016673654 -17.766685 4.331299 -2.4676886 -8.919901 -1.5968672 -5.346887 -1.2228312 -1.2437848 -2.6990426 15.407969 -2.2614532 -6.1348667 2.2103143 -1.2892188 5.2753816 4.684646 4.6673474 5.63747 -0.17203856 4.3054986 1.1095288 -5.7933846 1.7948791 5.6802716 0.75190336 -13.899489 3.7702572 -7.231724 8.504354 -6.7403865 2.9232638 7.7484784 10.011935 -5.405075 8.417867 7.858229 0.09848188 3.7029498 -6.368552 -6.2745104 -6.0798187 -4.085514 2.1312032 -3.8275144 -5.4402947 6.830953 -2.5571947 -2.430135 4.573724 1.7312089 2.0483983 5.0229416 0.89851886 -1.1219587 -5.226578 2.1062107 -1.4768171 -3.5006907 -8.900648 14.401435 10.015153 8.439447 -0.6596235 -4.948293 -0.97607636 2.3443785 3.3603857 -2.478249 -1.4126415 -6.8666897 13.648535 -4.45563 -2.859121 -6.8367815 2.6973102 -1.8153247 4.5906277 3.7204275 4.060869 1.3312798 -2.4754462 -2.450074 -2.3391073 -12.30489 -8.458483 -3.9528012 5.0416045 5.9194674 1.0703737 -11.057954 3.7041774 3.2923675 -6.4613643 -1.2408452 -8.155716 -1.9345871 9.149481 -4.6334486 1.0915353 -0.37013713 4.4571757 10.154463 7.521534 -0.095606804 -0.905447 0.88853604 11.1991625 -14.827563 10.923708 7.283737 -6.9423976 6.557669 5.2023234 1.7372165 -11.509068 5.171216 14.052231 7.000199 -2.0655587 -0.82775795 5.9106445 12.931111 -6.50529 -3.4616709 -4.6680164 6.827098 11.538463 -13.653985 -2.5352292 -0.07948714 -9.219012 0.59998596 6.0090137 -4.6406636 -18.99882 5.0163584 -1.7242618 1.3170153 7.44165 3.3514223 5.821892 -11.318962 -7.22916 1.4311314 -2.8232193 -6.846002 11.139296 -2.8476226 11.359283 10.019218 -8.084349 -4.2814574 3.9521217 7.704194 5.7442284 -1.9994702 0.9232721 -4.325385 5.95438 5.077468 -6.271887 1.6733098 4.549778 0.64763963 -11.435392 -6.128886 6.3343763 -1.4375097 -11.50182 7.1567206 0.60301465 1.7876755 4.365616 -1.0270665 2.0087607 -0.869138 -2.9848747 -3.38235 7.2943077 -2.8760355 -0.7188324 0.841465 2.264262 -7.3066864 2.2471035 6.110409 -0.29835665 1.791074 -0.8371648 -4.352552 4.884145 2.287961 -6.7435675 8.579615 0.8707714 -4.8042064 7.6561494 1.6091446 0.626552 6.3793807 -0.7852813 -2.5892751 6.0381427 -9.575009 -9.09885 -2.922258 -7.9112115 -1.0304214 10.065807 -2.82239 4.3101554 -3.2951655 4.5411034 13.550823 2.5975811 -7.4172244 -2.004562 0.18766537 -1.5253146 -0.51522 -3.1212409 -8.028768 0.15994021 -4.5268664 -6.3568645 -0.63536793 -1.2000251 -1.997864 5.549449 0.97128195 -6.6411004 0.7597966 -0.09536889 6.39622 7.481316 -1.0724647 -4.1991944 -0.8157332 4.1123133 -6.7575865 2.1702251 -9.473577 -3.7949157 -8.006983 -7.2392225 6.815598 -8.899923 0.9641659 -2.7775507 1.3636754 0.51658607 5.14533 4.2439866 -6.2849584 0.40152103 12.2007 14.20046 -2.5741463 5.09129 8.299662 3.8932137 -1.7414358 -15.842237 -5.445707 -10.177963 10.548601 7.55925 -5.229875 1.827923 1.6309476 12.258045 3.4331622 3.178948 3.1610944 13.418118 -2.7251465 2.16424 -7.702725 1.6036301 -0.34696832 1.9065739 9.694103	Pierreione C is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 5 and 3', a prenyloxy group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite.
71581032	4.6581187 14.958713 -1.730876 -17.765543 3.5188944 -23.76729 -2.2193801 14.866054 -0.9563809 8.826892 9.592031 -31.50815 -3.7415385 13.629231 -2.0505862 -10.719795 -3.6352558 -2.1815398 -29.918242 10.37728 -23.864079 -14.136277 -16.894262 -22.72904 -17.597427 8.858129 0.4758821 30.183367 -12.939609 -16.350002 1.7756537 -4.3113217 -6.1249995 17.86525 28.479647 10.969625 -6.230648 17.139593 -10.707903 3.7043743 -4.3269706 -8.105847 -6.259402 -11.813223 -29.193102 -2.3062053 2.31053 7.4493666 1.6418679 19.85023 18.048431 -1.2564807 9.859599 10.469989 15.5479555 -12.55625 2.9147809 -3.279405 -6.3072734 -12.258617 -3.8584497 -25.939056 16.270947 30.841616 -1.4918202 6.448996 8.93278 0.72898054 7.5315285 -2.7711718 0.256144 9.601562 -25.029457 10.497283 -8.388904 1.9737734 -17.324913 24.016819 6.4355474 13.1192 -15.926332 -1.2098793 -1.2279217 11.574797 2.3565638 -8.081803 19.491144 8.652196 36.263317 -11.404676 -4.2576375 -0.24236539 8.080838 -4.316291 -5.0658336 7.5666957 4.53999 1.2427111 4.4927664 11.133584 10.732694 12.00849 -16.324924 -6.124759 -7.3512897 4.8937025 -1.4421651 2.8162434 1.1304704 25.679337 -18.869167 -5.337082 -21.682283 -1.2047076 11.339398 -5.31658 -2.6371002 7.005249 16.386618 24.05742 24.608747 8.588567 -24.875298 4.7356963 5.4177203 -32.77578 32.793514 31.376633 -7.180083 12.845598 28.974495 -7.2387924 -22.527872 17.133448 23.35872 -4.367566 5.4296165 9.0322895 37.185368 3.7148354 -13.745185 -0.90406156 0.04446861 14.116354 27.977936 -33.02689 -8.189508 26.39735 -23.7817 4.6036987 8.898452 -3.1254437 -30.750536 11.961431 -2.1460035 1.8350067 18.487484 26.444277 28.555346 -6.877552 -18.305475 1.6515942 -20.292856 -19.832579 6.9763403 -7.1496964 30.481268 15.498206 -14.861582 3.9649668 9.53171 22.575945 1.6183168 -1.3321047 -8.294194 -14.610989 31.22203 16.737753 -20.832382 -27.558296 3.1804 2.4453793 -9.344999 1.4950402 18.651749 9.384966 0.100227766 3.4846272 10.054603 14.239568 13.228929 26.702885 -5.019425 -9.009595 -2.3180146 2.9847932 1.4133252 6.1499085 2.2934346 3.1831784 -11.8592 -2.7911482 12.295408 19.818504 8.180239 -6.189858 3.232985 -5.2086163 10.022474 9.539729 -1.713878 -5.6322436 -7.0811863 -7.155177 -9.679886 7.8496647 -5.1132894 8.625033 18.9975 -6.533604 -8.52534 -7.1721177 -12.0655985 7.9874187 -35.688854 -4.7815723 -15.084619 2.878833 -7.2578416 11.462204 6.111276 10.160347 -9.673788 -9.415765 8.488565 -3.3718195 25.161291 -2.457985 -7.5740786 -5.6620846 -4.141063 0.86032104 4.5632486 -7.844646 14.450215 4.311329 -2.187387 -10.952715 -8.535086 2.999932 12.630308 4.2029915 6.51923 7.9326754 0.5618489 3.0521312 6.06346 -18.51217 -9.769115 3.8625717 0.3251993 -5.943633 -4.0529604 0.5532604 18.269932 3.929819 7.624334 -0.6483506 10.838361 -6.012203 -3.0797024 -7.587774 4.8041706 -3.9013336 27.933271 17.720772 3.9075935 -8.385889 8.328099 -2.593672 -8.290808 -5.593013 -9.662081 2.598721 21.489414 -4.699682 -6.5647554 -8.710703 13.857655 4.9830413 14.776957 4.179044 21.990288 -15.507421 -0.052646756 -28.498173 -2.30187 3.7144885 4.3384495 12.442861	CDP-2,3-bis-(O-phytanyl)-sn-glycerol is a CDP-glycerol that is 2,3-bis-(O-phytanyl)-sn-glycerol (archaeol) having a CDP moiety attached at position 1. It is a member of CDP-glycerols and an ether lipid. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a CDP-2,3-bis-(O-phytanyl)-sn-glycerol(2-).
70679091	3.234918 11.705087 4.942769 -15.478425 2.8939233 -19.851612 -4.480014 9.657848 -5.8025904 7.1881003 10.241779 -19.191195 -2.520073 -1.6096296 -1.0061518 -7.6607947 -2.1087458 5.3059673 -28.434984 4.1880407 -14.858224 -13.921896 -5.295404 -26.771482 -10.840989 15.533964 4.011378 18.470135 -10.39272 -11.736831 4.408213 -9.921339 -1.8491981 15.035849 21.6464 12.437631 -11.483678 27.442797 -5.9655614 13.981357 -8.256516 -16.887285 -2.9091496 -2.9119706 -20.506804 -0.74139076 -4.8930984 9.416173 -1.8856314 22.39014 16.27791 7.0280004 14.493978 9.767043 15.6405115 -12.739703 3.0255015 3.4816918 0.4138214 -8.03608 -3.151325 -24.834259 5.303297 25.491915 7.9201493 1.2565256 2.4725206 -0.1443969 3.4207327 -8.650584 0.08088231 0.8177432 -13.094892 12.098084 -4.9362793 -0.6830727 -9.823861 15.299039 2.2223027 5.83138 -17.72523 -5.229743 -0.42586964 14.986805 6.8629084 -3.8138134 10.903247 6.838662 27.316973 -12.306545 3.8171887 9.17525 9.48661 -2.636486 1.3340702 -1.8046838 3.8809776 2.7736468 6.7185016 14.447689 14.55118 8.917062 -14.719775 -2.886064 -9.5954685 10.040808 -0.19338416 7.269765 7.142236 18.103416 -13.317984 9.536767 -13.944537 -4.244524 9.035929 -7.0792074 -6.7719684 10.90474 16.04441 22.57051 25.944632 10.0055685 -18.075817 -0.70365936 9.907043 -36.142353 20.361921 25.677635 -5.1000586 13.519167 23.125637 -10.698243 -12.579722 13.3810005 21.61079 -5.2577567 9.292773 3.2394164 31.577902 2.335795 -16.569096 1.6221954 4.1594725 12.089913 29.92783 -32.536472 -12.846174 25.554815 -21.380924 1.984312 9.422593 -0.4112574 -17.091352 9.246209 -9.338926 7.9863567 16.67037 23.39149 34.0129 -3.3013833 -24.259903 5.752174 -12.5088 -16.00695 16.667788 2.385491 23.704018 18.484684 -11.0818815 12.590771 7.8052125 23.649632 -0.2157031 -0.97476244 -6.9878693 -2.4333916 31.530859 16.851284 -26.968534 -28.79902 -1.6395922 3.736503 -14.048478 3.763765 14.967964 7.880525 -2.0645268 -2.719595 12.72662 18.567968 8.52353 26.343647 -5.1233764 -1.3051383 0.2660646 6.3661156 2.6154234 13.500514 11.096834 3.0091465 -10.181247 -1.374961 8.770571 11.497389 6.395701 -15.475363 0.37082478 0.1975917 2.3241355 3.562952 -4.285893 -3.6766965 5.112603 -18.452932 -3.362237 3.2107854 -13.632784 -2.018666 17.978527 -10.638166 -7.4407544 9.874487 -8.330472 11.832324 -35.29248 0.09870367 -14.770647 2.0988808 -11.505874 18.764263 0.53742737 5.028254 -9.505075 -7.3511415 2.77489 -1.7562777 24.323294 0.6200129 -14.463698 -1.7238151 -4.5402703 -6.690601 6.781957 -6.580534 12.792692 9.473254 2.2357688 -8.894026 -9.37372 14.133831 12.930882 0.7616714 -4.120281 9.490989 5.217671 -3.279718 11.977677 -18.963036 -15.365264 -3.9231274 0.9310058 -12.619832 -0.91609716 -7.6089664 11.194176 -0.9714885 7.2827625 -8.558681 18.726706 -7.895761 -8.646511 -7.9976244 -0.8359884 4.2510476 10.373945 27.238638 -6.6168265 -8.345579 16.44128 -5.4686084 -10.195612 -1.8635956 -5.4146347 -1.4704846 23.051798 4.8283343 -2.0917222 -1.8860925 17.92661 13.050332 16.98345 3.0853846 19.705717 -4.15417 6.4855986 -19.87334 7.9239144 -2.0525823 11.247612 10.139532	N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
53493448	7.6637836 6.454038 -1.6126887 -2.4546833 -7.5057955 -4.0117946 -6.305912 -1.9115455 1.9687393 11.632843 13.551599 -10.288267 -2.442039 15.421799 5.6052194 -1.1954195 18.095522 -2.55903 -11.54378 5.5061803 -3.7753415 -15.1820345 -9.425987 3.042579 -10.044132 2.787022 -1.3004045 17.959558 -1.3339736 -10.540416 2.1937866 1.8976204 -2.5054927 8.039723 14.066851 1.2771255 -1.420843 7.230459 -4.863803 0.31764287 -7.718185 5.1434283 20.172333 -7.533599 -3.210326 -0.61272895 1.9387271 -2.2257524 -5.07427 3.885248 9.129992 -7.9966936 5.1408963 1.3328134 0.9017386 14.280812 -1.693854 10.445943 -1.5646205 -0.96226597 11.59349 -9.991365 -4.7917056 17.257818 -6.5864625 -3.736318 3.3299851 6.1789765 2.2162287 -5.731634 -6.662573 0.8748411 -10.70009 -3.1226058 6.7207036 -5.061261 2.4219685 14.38764 4.9901185 7.9475045 -3.536261 -3.438375 -1.765427 11.179149 3.7041123 -7.695692 2.70001 -6.9986305 13.580643 -3.6548905 6.8740435 -2.4035904 -5.866645 3.0473235 -0.68408775 8.57967 -1.3949393 4.244754 -10.229661 -4.08949 1.6133513 -14.73133 -7.68082 1.5155656 6.063108 7.5968394 -8.193867 -12.955517 -4.527681 10.587206 -10.405731 6.983432 3.066644 -2.8851511 10.222554 -5.858526 0.2745937 -3.380168 6.044514 11.533423 3.366692 5.615248 -4.8463283 -3.188646 12.86824 -14.237848 12.1301365 3.453785 -3.5795267 9.720253 0.20401776 2.8599381 -13.569425 1.567079 11.172297 6.431866 4.0375967 3.6753063 13.7845 9.782683 -7.9770017 0.047685295 2.0666487 5.8153944 1.5256388 -9.935328 -11.253078 5.4766073 -3.4791944 -1.5796144 -7.4118104 -3.8055005 -9.6187935 3.5107548 7.8041406 -1.6241386 4.8965964 5.9730196 9.660515 -5.0193615 -4.135095 3.624776 -6.9453244 -3.8580534 -14.3282 1.3282993 12.494815 3.161556 -8.119284 -5.4162636 2.5981047 8.99283 -0.006911382 0.66182804 -3.292799 -3.8666892 -0.8323804 8.037223 -3.8196914 2.8511717 -5.7141166 4.953493 -11.433231 -0.3091512 7.9035573 0.6571504 -11.00081 4.256539 1.5215468 1.5437663 12.079968 6.6687236 6.1023674 -10.053124 5.8164253 0.7198723 12.975747 -2.0185492 3.2188246 3.70095 2.4434218 3.7939463 6.113721 11.054565 4.7831774 6.0506735 9.700065 -1.8329158 5.256383 7.7577834 -0.009872757 0.8852991 -7.876751 -9.993994 6.4399295 -0.8557688 -0.0392545 -4.0997505 3.3430521 4.3549957 7.05393 -6.5975327 -7.8367887 -1.7873752 -0.035168804 -11.299073 -2.1843472 2.4184124 2.1864417 9.0033655 -0.6885875 3.3752472 4.794462 -6.5354633 2.8251796 4.6899714 3.971753 -1.5165906 -5.552194 -16.152124 -6.9634333 0.559927 -8.750325 3.6029613 -10.179061 -4.5279436 -1.9789668 9.2080145 -6.7170396 -6.976634 1.8658729 2.6418626 -2.924121 1.4297572 1.7441263 10.418758 6.722579 -4.234119 4.1118426 -1.9115945 -10.847301 1.2388074 -8.13895 0.8343142 -6.5487175 -6.968473 4.1368227 -2.0663054 6.210884 -4.1902647 0.71917564 -0.65853703 -5.564975 14.805202 8.532514 -0.7788513 -2.7538185 5.115493 -3.5400126 -7.853939 -15.271019 -4.1785955 -1.2029074 1.835824 0.035765797 -6.5661993 -14.537506 1.5459107 12.567926 6.2126145 7.2329187 -2.6849408 17.214268 5.511161 -7.0569296 -15.510401 1.445563 -4.6504374 3.8944514 8.999326	Fatsicarpain C is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a alpha-hydroxy group at position 3, an oxo group at position 23 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as an anti-HBV agent, a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and an aldehyde. It derives from a hydride of an oleanane.
49791977	1.8255882 18.871819 5.3539557 0.5668423 3.5553935 -33.136963 3.2261446 8.737614 19.680489 6.3807044 6.2807984 -11.102278 -11.417778 15.276857 5.443425 -6.826348 6.434244 -6.7257094 -36.94268 18.63006 -15.397626 -23.501589 -19.798227 -8.374712 -16.94279 2.8198817 1.2303725 12.3654175 -2.0331395 -13.346391 -0.26255578 -2.8747456 5.293147 14.04814 26.795378 3.2055097 -0.57709384 14.7906275 0.58021814 -1.5980297 -16.311289 8.396591 -2.8710103 -4.8898115 -11.250438 2.1550453 4.480755 6.012447 -2.4136143 18.460999 20.606367 -5.654657 14.273216 5.713132 22.96787 -5.6817975 -5.4580855 4.2406416 -11.997679 -5.4425664 7.504965 -9.44409 5.0056214 9.459222 -8.126411 2.572518 7.190183 5.6116247 4.5797 -10.175868 3.677574 9.0801 -18.894852 7.7656736 -0.43620792 -5.172018 -26.863508 16.166485 1.1808491 5.577327 -10.843916 -15.511975 -5.5661993 2.4387326 2.010042 -3.067845 18.890966 8.367952 13.510436 -7.4334373 -3.2691982 -1.3374431 3.369667 4.215525 -8.6913185 -2.3254309 18.907597 0.46699163 3.9174829 -3.910611 12.890033 4.5720854 -22.204988 -2.3332329 8.682754 0.77014357 2.4049125 -2.6617117 5.2994795 14.429204 -15.708679 0.52206475 0.14699718 -1.8422123 24.700644 -7.4045224 -4.564894 0.8859831 17.96115 11.4176035 18.857822 0.56981546 -27.12171 -4.407674 12.256461 -29.616268 29.2616 17.06066 -10.311598 19.134912 4.9833813 6.722324 -21.907883 23.263191 35.562695 5.462594 15.268912 -2.2141051 25.377169 22.654844 -4.126802 -3.4428887 3.6686263 9.679972 36.82311 -12.581167 -6.7694893 30.65109 -20.494192 2.6261077 17.818504 6.490605 -25.464203 0.18857884 0.22305965 9.302998 26.898445 18.44236 26.54793 -9.599217 -22.323587 3.2965174 -22.463345 -4.2407627 9.884842 -11.43866 41.576855 11.238793 -20.988419 -1.6511785 13.892002 17.288185 14.649081 -7.300199 -3.6245418 -3.2195456 24.879 15.566187 4.9496307 1.6302915 -11.91277 3.6914604 -14.401543 -2.2936954 4.6376247 -6.6421146 3.8302875 -9.581715 3.4803486 -5.2350426 13.846554 11.578179 5.5898876 4.9977264 -5.2022223 10.2986765 5.269578 -2.3782737 -5.31454 1.3390368 -7.255335 -8.726709 10.560102 21.486528 11.550293 5.37873 -0.7200538 -2.070092 6.75221 16.01008 4.510074 -3.0256777 -10.589632 0.79277694 -7.954468 10.425514 -2.6684632 4.7006335 12.171365 -7.009585 -6.0276237 -9.13452 -5.329431 9.852583 -8.313691 -16.728289 -12.320978 -1.1255581 5.111136 0.47486037 -0.037276015 8.677126 2.522969 2.3041563 -4.3469687 -1.3774524 19.265574 -3.393318 -14.996881 -8.681971 0.54435945 -5.5940967 -5.0759454 -6.6844635 15.327172 0.6615562 3.5149314 -8.12867 -2.1204934 -3.053634 8.869466 7.2691836 -2.5133781 5.7054615 6.607809 16.050442 -0.96778965 -23.527887 -9.370782 2.9885478 -7.3231006 -6.5836487 1.8663563 -1.5604181 4.8375993 -7.3778915 7.521806 5.441727 11.069655 -3.8890712 2.283545 4.8793745 7.511998 -3.9901547 25.062538 20.180223 1.0790062 -15.770755 7.2574735 9.822287 5.0139074 -10.709894 -5.916196 -0.05787861 14.395128 -15.343676 -5.758047 -10.853504 14.340583 1.7114892 8.29222 -7.432788 25.167698 -7.325613 7.328998 -18.563635 -9.050135 -1.1246085 10.141507 10.110764	UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-) is trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine.
736715	-0.6945967 2.4317954 -0.41666734 -1.7273071 0.38868153 -4.159127 -4.011841 1.7760738 -1.6209745 1.055995 3.1822982 -2.7196045 3.0329533 2.1760786 1.8367703 -0.5866114 0.68991756 1.527453 -5.155291 2.6370256 -2.2837422 -1.1714662 -0.268878 -3.9235413 -2.2005792 0.27264574 0.95643634 4.355746 -2.5447588 -2.5149753 -0.6079588 -0.4971168 1.5073718 1.672731 2.470597 2.1335394 2.573027 1.1889143 1.367497 0.9557094 -0.7841741 0.04450163 -0.4761151 -0.8527042 -1.5770463 0.32261473 1.6631886 -0.9835388 -0.3755713 -0.25617534 2.1597211 0.1989239 0.81269705 1.0601232 -0.45187688 -1.0509957 -1.1772423 -0.13086596 -1.0816991 -1.2921057 -0.95843506 -0.45880976 0.7937838 1.9916844 -1.6199074 0.94615495 -0.3770906 0.7154186 1.3940631 -1.7964191 1.0759453 2.0041583 -2.4704597 -1.5348588 -1.7859854 -0.030756295 -4.33558 1.8091582 2.5820093 4.1365952 0.57852364 -0.30397525 0.95582217 2.4130194 -0.7980511 -0.54459083 -0.65744734 -0.4555651 2.1506097 -0.8622732 -1.7411766 -1.0897343 0.60004836 0.5797284 -0.535182 -0.09341297 -0.74386483 -0.37550652 -3.3383539 -0.8556633 -0.09017036 -0.8762177 -2.0581536 -1.7686603 0.71972597 -0.09552243 0.656113 -1.3769664 0.06111519 1.1599268 0.1072667 -2.4501688 -2.4573061 -2.752087 2.5032654 -1.850778 0.97741437 3.385404 2.4331899 3.381019 2.3058283 -1.271148 -1.3304869 -0.8269907 3.1091726 -3.1911073 4.079184 2.8237374 0.35053864 1.058125 1.8063773 -0.5306103 -4.1773376 0.8399614 4.0542917 1.5176597 0.3483598 -3.5030954 4.440265 4.2425833 0.53812325 0.5119635 1.0868535 2.5234716 3.5219414 -5.7540474 -1.4577093 1.6491305 -3.1792183 0.27218747 1.2327182 0.23443533 -5.0069294 -0.2706623 1.0106827 -0.9710071 1.672601 0.46647716 2.732937 -3.173734 -1.4636192 2.2399602 -0.7729177 -1.6204053 1.8968493 -3.4099483 3.299285 2.2922008 -0.8174527 -0.8107853 -1.6358815 1.0661978 2.3132734 -0.25937933 0.55026376 -0.5738668 2.0069227 0.55492485 -0.5341657 -0.47184628 2.6554873 -2.3477287 -2.7108333 -1.3369232 3.6590142 -1.397248 -3.5436857 0.8822939 -1.3445067 -0.15500405 6.595038 2.0379474 0.7695818 -0.9323967 -0.64164865 0.7939002 2.8267183 -1.6586474 0.5536199 -1.1469882 1.7605629 -2.4637609 1.5439743 0.8826158 -1.617853 1.3931364 1.7391957 -1.193426 3.8780832 1.5548104 0.51965207 3.373664 2.7323842 0.6643028 3.9213216 0.04064274 -0.60517406 -0.23936802 -0.17042616 -0.5956945 0.90613186 -1.3519069 -4.1117144 -0.17561501 -2.8574114 1.0191708 0.17264354 -0.71953046 0.81329465 -0.7349856 -1.1646297 2.8682349 0.3731426 -1.4253166 -0.01793158 -0.4330903 -0.08459443 -0.3847923 -0.6365104 -0.44917464 0.048934773 -2.1508942 -2.101995 -0.21136196 1.3107529 -0.4780387 0.6834707 0.9240702 -1.6287796 0.9519806 2.4407074 1.8862038 -0.035458647 0.3215014 -2.0123968 -0.008579493 3.229361 -3.3056579 -0.10542705 -2.1731815 -0.4183102 -1.8500893 -2.6477342 0.07343562 -3.057511 0.67811006 1.9608939 0.06507511 1.1161244 0.08346091 -0.49424416 -0.18740858 1.0443316 3.7983267 1.8154023 -1.0285232 1.3465358 1.2465757 -1.2265935 -1.4173676 -2.3088198 0.18736492 -1.0505322 1.9319034 1.2883434 -1.6374584 0.8868215 -0.5880208 0.75029004 -0.08359275 2.3586242 0.17824776 0.5656444 -0.99842227 -0.49475765 -0.81141573 0.18797915 0.1082485 2.0487044 1.2725337	Urocanic acid is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has a role as a chromophore and a human metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of imidazoles. It is a conjugate acid of a urocanate.
9547032	6.091508 13.353248 4.9736266 -13.186804 3.9473805 -10.517252 -6.672122 11.235477 -9.188405 8.986427 14.477082 -12.89919 5.631909 -4.4811788 -1.378501 -8.33383 2.165678 12.293224 -21.165314 1.6055052 -9.450889 -6.899471 -1.0518928 -23.934584 -8.567576 12.77962 1.6861305 20.106525 -12.71709 -13.096629 1.515322 -9.239791 -3.8075216 12.519193 18.215141 12.371574 -6.7358155 27.090786 -3.8523793 10.980157 -4.196061 -14.9948015 -3.4253106 -8.041753 -20.694618 0.94197786 -1.9720194 6.051426 -2.3312 11.983015 16.832567 7.195506 12.787769 10.989761 10.597499 -15.382749 2.0945427 -1.8519349 -1.4880573 -8.560519 -2.3546748 -19.615988 3.568786 26.014553 9.50844 2.0653572 1.0804168 -4.2263217 11.034901 -4.477454 1.1403223 -0.5047682 -12.73852 11.839511 -4.399883 3.4467928 -6.7948065 14.061531 5.2576227 5.148208 -12.932941 -2.6185114 0.5927225 14.116416 2.8863294 -1.0432985 7.010221 6.6162376 25.653452 -13.998245 3.6921015 10.652181 14.215716 -1.868233 -1.1806703 -2.1587539 6.6928396 -2.2489333 12.571468 12.822442 11.895751 9.206841 -11.113759 -2.320058 -18.176466 8.6092005 3.6830342 -1.1140692 8.005739 20.167398 -10.616213 6.6343017 -19.476412 -3.4027584 3.1396413 0.8893763 -6.8476777 7.7837286 11.751474 17.948076 24.388472 5.546736 -11.024531 -0.6438922 11.094154 -33.56736 18.739346 23.475021 0.60092604 18.626505 23.16965 -13.386399 -10.199682 11.360857 17.270897 -5.86795 8.029847 5.7023606 28.078505 4.7700486 -11.922835 0.8829401 -0.11892733 9.598208 22.4844 -32.440777 -8.447901 24.17632 -20.11096 2.863469 6.060023 0.5470064 -16.737066 5.7435303 -9.306105 7.466723 12.33258 22.496923 31.535389 -5.191839 -23.223295 4.935329 -13.615228 -14.132598 16.885176 0.28909314 13.491973 19.784374 -12.769098 13.638555 10.020152 17.760422 -1.1807507 2.3296156 -5.225712 -2.1845696 29.047356 10.589537 -21.40768 -22.634281 2.2659829 2.9039953 -8.950303 2.6266174 14.9483 9.257699 -3.0905013 0.70374256 9.786186 15.18527 4.461283 27.10357 -3.1772633 -2.4467154 0.25407323 3.7310207 5.8514533 11.993225 8.130841 3.838365 -14.230297 -1.9954201 8.930572 8.500082 4.5066633 -12.028534 1.4525411 0.032541856 1.9494603 3.828155 -9.300175 -0.7675331 9.7677 -18.615353 0.9804045 -1.4346955 -10.674006 -3.283647 20.259588 -5.8443837 -7.4845037 12.694476 -12.126504 10.427867 -35.56868 4.0531616 -11.265605 1.5184354 -10.744256 12.573538 2.896351 6.3201847 -10.469054 -11.16338 2.976474 1.6852591 24.405306 -1.919254 -10.361314 -1.7188315 -1.0202502 -2.8116033 7.3460264 -6.9353194 6.835373 5.940784 2.6888404 -4.6814146 -6.767785 17.785177 13.212278 -1.3705016 -0.2645789 1.9558966 3.3489542 -5.81001 13.390139 -16.972494 -12.916263 -8.107485 5.304033 -11.39548 -2.8588908 -9.800426 13.048076 -0.30829832 3.4295623 -9.95688 15.284984 -7.8083277 -9.640468 -5.96524 4.869206 2.1026087 4.8235145 24.389517 -7.576473 -10.970417 14.615845 -6.906357 -9.127086 -1.0329427 -9.044487 -3.376207 18.26665 8.05209 4.543998 -6.344915 13.651398 10.055896 16.59142 3.4367933 12.716937 -2.5372128 9.353141 -12.411942 7.4466877 1.5763596 6.9413543 10.745962	1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion.
11703574	0.06361902 1.7076964 -3.654124 -1.113916 -5.033239 -4.5167847 -5.651274 4.4531827 0.5017355 5.6854057 8.532573 -6.566027 0.38396993 15.465454 7.9529333 -2.7481122 14.810127 -0.56266564 -16.134409 2.142435 -5.727255 -9.32918 -0.34932852 -3.6965163 -1.1431241 -2.7917738 0.16784239 13.777904 -2.9746554 -4.150146 -0.9738851 -1.8059254 4.956542 6.518445 4.8113537 4.6050544 3.0294547 3.1920369 0.23560892 -2.9141004 1.0123158 0.40346885 1.9535667 -12.060265 1.7210993 -2.972827 8.036394 -4.683965 2.7251854 6.9163814 7.3232822 -1.0334139 8.002421 6.5813804 -1.3874254 7.394329 -6.893258 -4.2406163 -3.3076658 -3.543353 4.387702 -4.1701517 -2.4803104 5.2587705 -0.20637226 -2.3424957 4.5737886 4.6211886 1.6322482 3.3159785 0.44656745 -2.2448435 -5.2303324 1.7339447 0.12898788 -3.914863 -4.779578 11.100188 10.386442 7.854619 0.11051243 -3.4570742 0.8772762 3.3496704 1.8171593 -2.8338978 0.07360062 -4.4099693 9.861129 -3.5534203 -0.51745784 -5.4783034 1.3485703 -1.0470383 2.3247845 4.0359898 2.0373888 3.1400192 -4.3244743 -0.7342073 -0.30524594 -8.726428 -6.346022 -1.6582305 4.886422 3.869137 0.35081047 -3.0516741 4.5505285 -0.14164418 -7.000011 -1.867235 -5.8940816 -2.0048823 5.0035005 -3.4087229 -0.9149127 -4.219049 5.65012 9.556949 4.3375697 0.24946855 -3.7777622 -2.8301556 8.425996 -9.603102 6.1744094 3.828394 -5.658462 7.2991824 3.3509321 -1.3109664 -10.559501 2.0285563 11.476892 5.407749 -3.0951533 -1.8861443 4.0827656 10.538691 -5.9432526 -4.826458 -1.4765769 9.021076 10.747186 -8.476694 -3.2232416 1.6435608 -9.495193 -1.7389193 4.4109454 -5.9766917 -18.467833 6.282316 -2.8149073 0.4743921 3.4286318 4.2773833 2.1539898 -7.821524 -1.4366705 3.6232312 -1.5053314 -7.3982973 5.8540554 -0.36763012 11.049138 8.43893 -5.583766 -6.8416796 0.3724521 7.877522 4.3438683 -3.363998 1.5436944 -3.1499841 4.8378263 0.9050118 -3.3765097 4.424358 6.0596786 -2.7455375 -7.6161227 -3.8388753 4.831838 -3.0178213 -12.290899 6.0161963 1.767838 1.7893488 6.3025074 0.024981212 -0.14753239 -1.0690062 -2.2446756 0.14633046 6.447978 -4.2387195 -0.7201155 0.26706523 0.79393977 -8.415458 3.3188756 4.105282 -4.336774 0.10226484 0.6148209 -5.6135807 6.418859 0.1067172 -3.0187905 9.5618725 -0.49122536 -2.5540009 5.2251124 0.3832867 -0.9952332 5.112968 -0.36780477 -1.8677912 3.7179942 -8.54467 -4.872743 -1.9003345 -7.751218 -2.6254237 7.5260153 -2.924861 5.6233377 -3.7059753 6.430764 9.7642145 5.917946 -3.2633743 -2.8507419 -0.94660497 -0.30049402 -0.77355283 -1.1153473 -8.70543 1.4602093 -4.827652 -4.880203 -1.3016658 0.07885627 0.40818992 3.6845727 0.40716547 -5.6376 1.156353 1.6086365 8.771677 5.7210336 0.45535898 -3.8896728 -0.54577833 5.5862527 -7.389215 2.4380238 -6.662873 -1.6316897 -2.7998865 -7.3204494 2.3899825 -9.505839 -0.23248784 1.2445831 0.07363137 3.2272427 4.6871705 6.278908 -5.3463645 -0.92704034 12.611202 9.72629 -4.223269 4.689987 10.788219 1.7630682 -3.9232955 -15.940112 -5.792473 -10.190772 8.062783 5.62898 -5.8501024 -2.4742563 -0.021895885 10.366257 5.0685782 3.5495353 2.1894794 12.660377 -2.2509687 -0.18167296 -6.487369 4.3537955 1.6706942 2.0021298 3.9063811	Blancoxanthone is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5 and 10, geminal methyl groups at position 2 and a 2-methylbut-3-en-2-yl group at position 12. It is isolated from the roots of Calophyllum blancoi and exhibits antiviral activity against coronavirus. It has a role as a metabolite and an antiviral agent. It is a polyphenol and a member of pyranoxanthones.
53239769	-6.0230017 10.593967 5.761331 -1.5198312 0.70991814 -32.296192 4.268233 -1.3495274 19.391188 7.7220545 -0.45083842 -7.761381 -15.839307 9.944039 8.486576 -4.105213 9.211827 -15.287009 -38.71733 18.233957 -9.81296 -25.98907 -18.499483 -7.914892 -13.959144 3.4648795 4.643823 10.359728 2.7841592 -10.609234 4.510635 -3.5580344 4.668049 14.641847 27.474257 0.6210009 -8.822553 16.850424 4.043107 0.5686816 -17.361912 7.3507886 -3.122904 1.3963244 -5.169502 -0.69421744 -1.6982012 11.812429 -1.6035961 34.884605 12.06122 -5.3203063 17.183975 2.7381687 25.883718 0.31036466 -6.59735 17.081661 -6.150709 -3.6550348 7.8597207 -11.682399 2.557435 8.901077 -11.001547 0.71002066 8.259357 6.96335 -1.0275342 -12.233236 1.2967672 7.407767 -19.118023 6.777601 -0.54885924 -11.420344 -29.15192 17.68882 -0.372469 4.334979 -17.382576 -11.817866 -9.516747 5.496343 9.866925 -4.727586 14.431238 3.7806087 13.587191 -5.1680713 -2.8918414 0.31351587 -0.69203687 7.0831623 -3.8764687 -7.2509303 14.30137 4.7713943 0.6449735 -6.4721575 16.530708 -2.1351936 -22.674871 -1.0194781 15.194635 6.457624 -3.4010906 1.6523905 2.3628333 9.212846 -13.154897 10.126768 5.4753323 -2.9412582 23.74616 -16.20767 -6.19084 9.698856 16.575417 13.4149885 14.6725 5.796834 -17.65076 -6.2818155 11.796978 -31.868551 27.937141 13.440579 -20.718346 13.76219 0.17487969 7.8510733 -22.193203 28.63847 34.424896 6.904292 7.551548 -6.1016574 27.13674 23.060116 -13.254956 -0.9252702 5.473455 7.7167344 35.67393 -13.153728 -12.598875 27.088581 -21.328108 2.9373693 13.391785 6.9797173 -16.268179 7.5437922 0.5788336 7.859788 30.469387 16.186325 32.939537 -7.8268547 -30.956005 1.754811 -14.948555 -1.0499339 9.60804 -4.4512696 45.13879 13.646886 -19.521643 -0.24942017 13.483194 19.235586 13.407088 -2.5661287 -5.608082 0.08465077 22.017982 22.176474 -5.6586456 -4.155454 -17.491993 3.507954 -16.28207 0.8006655 1.2989043 -6.224352 3.6225839 -12.482874 6.164196 -1.0851753 11.301321 8.761428 4.7674513 10.804946 1.9006376 11.216528 3.3995447 1.757771 3.9631364 4.062237 1.0560045 -2.8879354 8.957478 22.705235 8.028284 -1.3431859 -2.97518 1.4154243 -0.5230521 12.652037 3.2732744 -4.583171 -11.855868 -6.3160033 -8.355996 14.197684 -3.6079426 0.23081115 7.5503783 -9.155764 -3.3671904 -0.33550915 -1.9335115 15.859145 -7.195406 -15.313681 -15.742587 5.9931293 6.716464 8.836468 -0.40793818 4.1652765 3.5904884 2.040097 -3.8655038 2.5901573 16.549137 -1.7678773 -23.170568 -10.475191 -4.8766336 -1.125515 -1.0090847 -4.799631 13.512464 3.947372 3.349215 -11.414944 -4.779995 -4.1171713 6.31933 5.6504436 -10.533481 10.143949 9.918207 13.342955 0.73518395 -23.521841 -9.837336 6.6646748 -11.553837 -10.444506 3.3868763 -2.6359634 3.1078134 -5.990409 11.247253 9.9935665 17.64545 -3.9779022 1.9338729 -0.12403927 2.6685042 2.238505 24.508005 21.990664 -3.4373496 -10.812767 12.180885 11.264118 -0.90745056 -3.955638 4.8392415 1.4942279 16.045052 -14.909542 -9.598495 -6.1670837 20.263891 5.645746 9.326724 -10.812874 28.55366 -3.505579 6.464689 -25.811062 -4.5213623 -6.1362495 13.748042 6.368814	Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
135563709	-1.2891243 2.5743186 -1.7431726 -2.2080913 -1.1838288 -6.350631 -2.8849552 1.2657439 0.81500036 0.79644656 6.9444036 -6.4822397 0.3370443 10.147172 5.8016973 -0.3468989 7.524743 0.8938488 -11.059547 3.353351 -1.567223 -8.111708 -0.20641455 -2.8375807 1.6388344 -0.495368 -0.46507347 7.534087 -2.0062962 -2.1182387 -0.62535936 -1.8293817 3.6004245 4.463624 1.3251715 2.8473592 -0.3145974 2.9993393 -0.12673715 -3.0567288 -1.7800915 1.2924527 1.3285241 -7.4289484 2.0789356 -1.1310941 5.9597898 -3.0150957 2.0547285 5.567737 4.4793177 -1.2538072 2.5696259 3.6963205 -2.224477 5.403085 -7.077985 -1.7373439 -2.0861993 -1.747924 -0.76079834 -1.9210088 -2.9051948 3.2645676 -1.7827001 -2.901735 2.631217 4.2853494 -2.7404115 3.640286 2.4055223 -1.1066443 -1.3015299 0.14255309 -0.5334149 -4.250497 -4.3295584 9.76089 7.454025 6.9561324 1.0448501 -3.5271509 -1.0792252 1.6865782 0.92661345 -2.395719 -0.4326191 -3.9885323 8.835381 -3.7675037 0.10702946 -4.1915517 -2.250815 -0.26357338 0.3411023 3.426512 1.3350655 2.2210689 -5.465149 0.40045768 1.1438833 -8.846077 -7.772006 -1.1229285 5.64438 1.7745416 -1.236589 -4.224632 1.2243594 -0.81421113 -4.7551866 -0.6887448 -0.42751193 -0.66967154 7.8735557 -3.853355 0.32936165 -3.848615 2.8752182 7.434696 3.379991 0.8143934 -5.223008 -1.4497207 7.6139865 -6.6917906 4.514451 4.2444205 -3.8344705 3.147051 0.91742235 0.6905862 -7.867066 -1.7153506 11.156196 6.539628 -0.6326176 -1.7114471 4.6647162 8.594948 -3.508084 -2.0867715 -2.4896874 4.1918416 6.4170766 -5.8217573 -3.850529 -0.26715717 -5.3470645 -0.5762879 5.369291 -2.0380876 -13.385224 2.546979 -2.8354077 2.6401412 5.4980907 0.747758 -1.8265505 -6.8672633 -1.7736946 1.3969014 -1.0752956 -3.803936 4.6788893 -2.2911482 9.959255 3.4788532 -2.993467 -6.104715 -1.8157032 3.6236823 5.079912 -3.1208642 0.12570794 -1.2311884 2.3929574 1.1451688 -2.5828552 4.854994 1.7317529 -1.9242736 -9.796174 -2.9597561 3.2311904 -2.3622088 -6.695326 4.0064015 -0.27848458 2.2193894 4.579364 0.40151298 0.91539145 -0.33054417 -4.764584 -0.59885585 5.845053 -2.8451118 -1.7085974 -1.2133758 2.549521 -6.2491155 2.3966038 3.3591232 -0.7645181 0.043451242 0.13287309 -2.2481284 4.34426 1.8716705 -0.5534949 5.3200207 -1.1530541 -3.3609989 4.36118 -0.44959676 -0.39925808 2.9242775 -1.4996185 -0.8446315 2.320026 -6.74097 -3.241778 -1.861487 -4.0952616 -3.5354686 4.607723 -2.5477016 1.5867329 -3.768177 4.2917647 6.466764 3.1926348 -1.9541852 -3.1036627 0.09296144 -1.8331871 0.5561015 -0.5225768 -5.685044 0.33894297 -4.608224 -6.194746 0.75456244 0.97259974 -2.5895815 1.3895699 0.8046272 -1.9827514 -0.69825125 2.8521779 5.328851 1.1746129 1.7212663 -3.2138302 -0.24304235 2.9997406 -4.545613 2.0616047 -4.523849 -1.2126745 -5.720749 -5.253278 3.858715 -6.686659 -0.17934754 1.1870289 0.18098886 1.5363424 2.5092063 4.401522 -3.3212192 -0.88356024 11.572077 6.892609 -1.1424941 3.56679 5.665437 0.8569319 -2.534494 -10.272171 -5.983884 -4.707695 5.196041 5.1100025 -5.686498 0.17159095 0.55352336 8.611852 2.5231152 1.143322 -0.122045346 8.009348 -0.13131393 0.24582863 -5.562881 3.6155531 -3.4754112 3.407396 4.325495	3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one is a naphtho-gamma-pyrone that is 3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one substituted by hydroxy groups at positions 3,6,7 and 9. It is a member of phenols, a naphtho-gamma-pyrone, a heptaketide and a cyclic hemiketal. It is a conjugate acid of a 3,6,7,9-tetrahydroxy-3-methyl-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one(1-).
3085222	-3.9109232 5.866468 -1.8220829 -6.1949 1.223267 -9.817712 -9.180707 5.049222 -5.862604 2.808074 9.079971 -10.2622175 3.815067 14.920461 9.0560255 -3.167482 7.6592717 2.6883807 -16.188528 5.674456 -6.2517776 -5.74642 0.93954337 -12.663195 2.567154 -1.9601157 0.49585426 14.343804 -4.8124423 -3.665608 -2.8239396 -3.5583572 6.230703 3.5878434 -0.22875677 7.9231462 4.543567 3.5505478 -0.0893357 -0.09355928 -4.4307876 0.7519175 3.040523 -10.177096 -4.6844106 -4.521027 12.086162 -5.600004 0.5710601 8.677226 9.310981 0.79422647 5.7037783 6.902717 -4.5754166 -0.39094716 -8.579019 -9.351987 -8.455213 -1.2722448 -4.263051 -3.3889825 -1.4025848 5.1614275 0.33911538 1.064938 -2.0697248 1.1718479 -1.6384957 8.116934 2.0319276 1.5711702 -4.023081 1.9629929 -3.137331 -4.9230776 -7.8709908 13.25202 10.271421 12.196509 2.4975984 -7.202015 1.2923921 -1.1265838 -2.7852402 -2.0481894 2.4030266 -4.9720564 14.548437 -2.3786256 -1.5725957 -7.825738 2.168588 0.41530475 2.8205566 3.8675137 0.006093636 1.138021 -10.666777 -1.2365816 -0.7682229 -8.226739 -12.568353 -6.5913553 5.318822 3.3244092 2.1289055 -7.407142 4.516985 -2.0725627 -3.8776462 -6.564233 -9.8908205 -3.3562894 8.676495 -7.7689533 7.088295 -0.76716256 0.889984 11.679063 4.494045 0.28048414 -9.669598 -2.5101902 13.099485 -12.237556 6.763217 7.5644646 -1.6472952 3.0799246 10.610258 0.72444075 -14.03022 3.1306744 13.446713 6.414505 -5.209331 -7.383239 6.4895983 9.188786 -7.034708 -0.7743331 -2.1092296 8.288121 16.296503 -13.666264 -1.6887846 0.76088864 -12.455516 4.194056 16.074638 -7.6954584 -23.955547 3.6885002 -6.4114337 2.7599866 9.331865 2.3720877 2.7777011 -12.976971 -7.0010424 1.1154506 -3.851407 -7.575349 11.593553 -4.7414403 18.525604 8.404511 -3.8135695 -5.894498 -1.1870959 0.8614786 11.220781 -1.3967563 4.427606 -5.174814 8.741695 0.43774107 -11.838288 -0.9152242 14.388281 -3.407823 -11.606531 -4.868765 8.888863 -1.9593351 -10.747887 5.8051763 -2.3981578 3.2314267 9.850677 0.13629298 -0.6041251 -3.6095717 -10.592646 -1.499732 4.484376 -2.025642 -1.7133387 -2.3008943 -0.083833955 -16.638823 4.7497897 4.8756933 -0.90780324 -2.083448 1.3437784 -2.8779862 10.634679 4.74308 -3.3708606 12.103391 2.8304746 -1.0569495 6.2810497 -0.24432936 -5.773194 5.8803844 2.2749102 -6.2363224 4.080626 -10.950976 -9.963512 -0.20088649 -15.415462 0.16569746 11.863123 -3.9718215 1.2998363 -7.1216774 5.713895 12.685408 1.6197634 -3.5265045 -4.1468515 0.63385946 -2.8740804 -1.2627504 2.1254902 -2.0587718 0.5605649 -7.9516745 -6.2058244 -1.5458306 2.1742299 -3.36227 4.855594 -0.5485808 -4.1139207 6.3102427 2.3629174 10.55779 5.053292 -1.7170601 -7.104149 -2.7526453 6.096192 -11.461667 0.9550357 -10.399415 -0.86916363 -9.437954 -8.93409 5.566115 -9.374456 -0.7434361 -2.0126834 3.4704938 1.9178758 7.868455 5.0224285 -3.0975428 4.015018 16.15264 15.040515 -4.692042 5.8093486 9.214414 2.2455935 -1.7631347 -13.884104 -12.102703 -11.881182 9.264596 9.168137 -6.3517766 10.1881895 -0.8594739 10.354503 -1.3027476 4.158454 3.7724938 10.135443 -2.8527043 3.7168918 -5.900509 4.668331 -0.90550154 3.184263 7.457651	Diuvaretin is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.
70680284	0.7155833 3.0010161 3.0223176 -7.4191504 -2.0230663 -7.584247 0.46083802 4.0433407 -3.5743804 2.654512 5.2926006 -4.7642574 1.7227836 -5.8797607 -2.0270224 -5.987661 -3.0833843 -0.27779976 -4.170313 3.4160361 -8.983121 -6.5201306 -5.961864 -8.052396 -2.1244035 5.534216 5.624207 3.0619376 -2.7110555 -7.9014387 -3.2336962 -6.8369846 0.5947181 6.528289 3.3290043 3.3843637 -0.39460003 5.4253116 2.2473648 10.238042 -3.8137746 -4.838979 0.49178395 0.9102863 -7.624503 1.9162202 1.1948637 0.79128945 -5.0934525 3.9898174 8.40753 1.3988571 3.2388709 5.4365716 6.091196 -0.7685869 4.851578 -0.5676385 -1.7360398 -0.77801216 0.358964 -2.8503702 3.7092197 3.2348442 -4.422884 3.8290915 3.573908 0.28672886 1.2847011 -0.13598236 1.9703828 5.3492928 -6.073344 -0.9412886 -5.769378 -0.1583696 -4.639604 -2.3020687 -1.0995697 4.6470942 -6.595399 -5.999327 -2.4122984 3.755561 4.0445924 -3.6931503 -0.47380883 5.905128 0.8860042 2.2780356 -0.8614842 2.3210654 -0.8566377 4.015269 -2.955653 1.3118505 2.1901245 -2.3894598 -3.5739021 0.7005284 3.1475692 2.3175323 -4.0942616 -3.7641459 -1.8173821 -3.0501835 -1.4899019 -1.7357131 -0.8719279 5.4935927 -4.550705 -3.0169046 -4.8308897 2.3138673 1.5663807 -0.8638388 1.9375584 0.97704744 3.001427 4.113961 4.6468863 -2.2393878 -4.103129 -1.9551544 1.5309767 -5.742795 7.695837 8.317189 -0.18976769 1.8986169 8.432677 -0.38208196 -4.7447786 4.712828 4.1407537 -1.0389193 -0.42251673 -2.231203 11.500996 -0.76102245 0.025334626 -1.3962206 3.5408754 8.3777685 8.35128 -7.588172 0.26913974 5.366157 -3.0777469 0.9319244 1.7217683 1.133728 -5.004256 -0.28363144 -0.15012445 -0.22498628 6.4925466 3.5835178 4.488892 -2.0312266 -9.528189 2.0670533 -2.3898196 -5.6050286 2.2351732 -9.491492 7.516673 3.5487394 -6.556443 3.1185863 -2.4109237 2.992226 1.1724695 0.2534698 1.4518542 -2.895866 9.199059 5.9487004 -4.979063 -10.264404 7.4050503 -0.24346128 -4.0181 3.4528964 3.346449 1.9083282 -4.679455 1.7519498 3.1140633 5.717985 7.167701 8.921247 0.47102427 -3.2965624 -5.916097 1.578802 2.337316 3.189954 2.5017083 -2.1681328 -6.3209605 -2.5904698 2.9908175 5.742802 -1.7531723 -2.5451376 4.0784564 2.5634632 3.4579809 4.3484116 -0.44655427 0.5527294 0.62162185 -1.4077446 4.443838 1.7558866 -8.355009 -1.2547551 3.3254929 2.6448247 2.0943604 4.1901107 -3.6154792 2.9054477 -9.070055 0.13476136 -0.68300545 1.1976353 -6.412542 3.903996 -0.6713545 3.2960029 -6.94916 -3.709246 4.423343 0.76648206 5.0018034 -0.58240366 0.33872512 2.3546982 6.055484 -0.19764605 -2.2438464 -2.3071063 2.2103562 -4.523346 -0.21023242 0.73237944 -5.9582396 2.8074656 8.010627 2.920349 0.77885413 4.129757 -2.7904994 0.26731947 7.3521185 -5.164544 2.3724666 -2.6259198 2.9849036 -5.59537 -0.15796521 -0.7893063 1.770164 1.7521577 3.6060545 2.629337 8.985252 -3.4750473 -3.3326561 2.1354885 6.193104 6.5982404 7.30746 -2.0910473 1.0528259 0.542392 -3.8694735 -2.7632873 -3.70229 0.3486817 -2.7592556 -0.07383159 7.3421836 0.33967307 -0.5342872 1.4565691 4.0443873 -1.4522009 12.758332 0.35681787 4.3975706 -3.362637 -0.37474358 -5.69206 0.6628135 0.94565547 7.2405944 1.73844	Glutathioselenol(1-) is an carboxylic acid anion resulting from the deprotonation of both carboxy groups and the protonation of the primary amino group of glutathione. The major species at pH 7.3. It is a conjugate base of a glutathioselenol.
13393711	-2.6319761 2.2367444 -1.7234359 -2.533218 0.041232526 -6.629839 -3.2631643 2.3819017 -3.5344934 1.4211776 4.4446445 -6.4795423 1.4636184 4.716316 3.4383419 -0.3374648 0.77303684 0.24547538 -7.2415485 3.2722645 -4.715708 -3.294864 1.3187798 -5.5970516 1.0861775 -0.18523717 -1.2707365 5.315661 -2.7073853 -3.4694455 -0.7936868 -2.4883356 2.4112146 3.2461853 -0.41229331 3.623065 0.7777515 1.5725698 -0.30735803 2.0145876 -2.5223532 2.065261 0.9526204 -3.4175222 -1.1436465 -1.2884682 6.340811 -2.0470092 -0.6829156 3.9183052 4.611054 1.0765307 1.1116859 1.7996637 -1.0826731 0.32836708 -3.37351 -2.196275 -1.9365157 -0.1958451 -2.8989854 -1.5478729 0.16788778 1.7905715 -2.134732 0.68745565 0.9892444 0.5083692 -0.9420461 1.9412321 1.5166287 3.2667851 -1.1382223 0.5297458 -2.675639 -1.9551502 -4.126021 4.991597 4.3367934 5.4790363 1.1855023 -2.3130612 0.13286504 -0.13982286 -0.012988724 -2.1854477 -0.23155665 -0.5265405 6.076043 -1.2694501 -1.3853909 -5.6323237 -1.5215833 1.7968867 0.5809964 1.8758839 0.16696952 0.26070088 -6.1280327 0.22759646 -1.5926626 -3.3317857 -3.9693973 -2.113858 2.316102 -0.021353975 -1.8246007 -3.1252794 0.6188866 0.21785514 -2.5266845 -3.8564277 -3.2231092 -0.95390993 4.4019475 -2.593596 2.8338594 0.70939 0.7624772 4.7182274 0.63277924 -0.31131974 -3.8661518 -1.9011266 5.2277637 -4.0467644 3.4312084 6.706183 -1.1389493 -0.32839003 3.4205704 1.1595118 -6.107241 -0.6807649 4.926167 2.8404405 -2.6694615 -3.1847796 2.9134114 2.496241 -2.8167892 -0.36577773 -0.7153544 3.1890194 8.10193 -5.4324613 -1.2801964 0.4759266 -4.2526894 1.4886321 5.6565986 -4.1666803 -9.376924 1.990372 -0.823102 0.80730826 3.2889955 0.0997915 -0.1358392 -5.3808403 -0.68602157 -0.975321 -1.4596771 -2.805145 3.2855117 -2.739289 7.4486465 2.7558045 -1.7782979 -3.3829424 -0.8927839 0.014283026 4.1718574 -0.083654895 1.9638083 -2.7894673 4.449825 0.60501873 -5.25073 -0.8492696 5.7957683 -1.3913827 -5.6067834 -0.57596534 3.8174891 1.0665162 -5.392944 1.7543669 -1.2992971 1.5958456 6.1904607 -0.64762837 0.60578346 -1.940721 -4.341309 -1.7287725 3.5401237 0.38217852 -1.2286814 -1.9055555 0.15783826 -5.9353843 2.1155758 2.49553 -0.48609155 0.29212192 0.82470036 -1.5563456 4.915627 2.5491397 0.00402507 3.7336211 -0.112548746 1.1647625 3.8552957 1.5436429 -2.5345502 2.4332616 0.30208838 -2.2511992 1.3979713 -4.973483 -5.88362 -2.277874 -6.3474855 0.6826968 3.10957 0.020726433 -0.6575371 -1.2869741 2.9213307 8.050966 0.27218243 -2.4692993 -1.7423866 0.08853617 -1.5653847 1.365077 1.1841968 -1.5899657 -0.08719322 -2.4196846 -1.8539848 0.36911222 -0.04232467 -2.0558212 1.4929174 0.06440724 -4.244412 1.3775074 2.4194672 5.1427627 1.9489995 0.36657068 -4.2190313 -0.0105414465 2.7301214 -2.3469434 0.6530617 -3.4025578 -0.77021414 -2.8023233 -3.3385882 2.9834483 -5.0006022 0.1309734 -0.19891837 0.31342626 1.409908 2.254781 1.5800419 -2.1463635 0.09545165 7.1072364 8.005897 -2.5918965 2.284242 3.6196198 0.079875916 -0.9052415 -6.090599 -5.0992646 -2.4482572 5.454404 4.0276227 -2.635731 2.7507496 -0.6295657 4.4348645 0.1083686 2.8773828 0.04850629 4.808516 -3.290645 -0.009640887 -4.0879664 0.25969043 -1.2095641 2.1713877 2.4370987	Desmethylnaproxen is a member of the class of naphthols that is naproxen in which the 6-methoxy group has been demethylated. It has a role as a drug metabolite, an environmental contaminant, a human blood serum metabolite and a human urinary metabolite. It is a monocarboxylic acid and a member of naphthols. It is a conjugate acid of a desmethylnaproxen(1-).
70678790	6.257273 20.495134 5.4674196 -7.917455 7.1302295 -27.954813 -2.1061516 17.718489 4.885026 14.374147 16.480036 -16.939812 0.004884869 5.3721313 4.8494363 -9.137895 8.866938 0.08267741 -35.86275 15.38433 -20.683262 -23.018848 -19.439575 -21.12982 -15.905355 9.147338 6.149575 20.937815 -8.84463 -17.699938 -1.5303054 -3.4169345 3.9251094 17.395607 19.25526 11.011259 3.3561354 24.473331 0.5570556 8.257531 -14.324463 0.3074954 -4.532422 -8.500041 -22.70846 0.9327251 7.0394444 0.28662327 -3.4428005 12.627231 22.875395 0.7936887 13.490037 13.667684 20.033188 -5.5990705 3.1307342 -1.7550168 -7.135635 -13.061214 3.7636828 -14.996194 11.990824 19.01227 -6.1335344 -0.36345083 6.3608723 2.8309624 7.8524637 4.744975 2.6237385 9.139617 -23.595835 10.8156185 -1.2653936 1.9623579 -21.963972 10.293891 6.841363 8.429023 -10.538206 -12.817335 -1.7361032 11.883471 4.409967 -4.0310535 11.123137 8.152712 18.772108 -12.13313 -4.399514 0.7612604 9.597554 6.6795993 -6.965228 -0.54671353 16.385696 -4.9842563 5.875959 3.2098854 11.69884 8.689394 -14.517274 -4.216618 -4.529669 -2.8402462 0.23297742 -2.3819542 8.308397 25.776909 -18.956467 -4.2040076 -17.082506 -2.2794173 14.391094 -2.236709 -1.980357 4.7858253 13.203808 16.692726 20.533598 -1.6405885 -26.661287 -3.3167439 12.261505 -26.196867 33.13669 18.760077 -4.474197 23.521227 16.89062 -0.71739244 -21.589912 23.670744 30.911116 0.64598984 7.9077845 0.9758585 34.01836 18.97857 -2.3035922 -5.2724104 2.7571416 19.822731 30.595507 -28.608934 -8.286365 28.650126 -24.856853 5.4286857 17.203625 1.4132975 -25.797258 3.803599 -9.236958 7.6289463 23.201847 22.857231 29.578697 -14.469972 -20.173183 2.2169755 -23.293213 -12.79735 10.21258 -13.161116 33.086 15.0062 -19.41668 0.031058468 7.5925016 15.087835 14.916987 -4.926601 0.96982336 -5.7678123 30.532143 13.029026 -5.4863586 -8.399324 4.5033784 -3.4680383 -11.107808 -1.1920475 18.915247 3.6282163 -5.760479 -3.5718815 2.6372046 0.7497798 18.613136 15.642825 5.050256 -5.5026183 -6.6109586 7.625135 5.8562627 -0.56488746 -1.7536563 -3.0843055 -13.511691 -11.6323395 13.985007 17.383514 2.8309975 0.90532553 3.2287385 -2.2986498 12.007918 15.233262 3.7179575 3.5373855 2.828122 0.20328736 3.1046433 12.740022 -9.240528 4.4697547 15.173066 -1.8598945 -4.340653 -1.9330362 -11.76486 11.350345 -22.071922 -7.4819713 -7.558051 4.46911 -1.5727336 -1.5057651 1.8090875 13.390742 -10.652259 -8.401928 -0.34585962 2.4949431 21.343712 -4.764388 -7.633045 -5.8341346 7.285828 1.0488497 -2.451883 -4.937954 12.883043 -4.005858 1.597649 -8.729458 -5.8811283 -0.07089168 18.54182 9.515719 3.249982 0.02636528 -3.4549928 7.0833573 8.019385 -21.425352 -6.1206183 -5.7479672 -2.0897198 -14.829943 -4.2865286 -4.0763526 7.9874306 -2.8840196 9.244133 1.5172265 10.446716 -9.438637 -1.6528039 5.715901 16.406502 1.2438511 22.499575 8.172559 -6.31542 -14.7508135 -0.5495164 1.7970004 -1.3627031 -4.3054466 -7.067727 -0.5758422 13.360586 -9.212824 2.859154 -8.1057625 11.619297 -6.3091908 19.109003 -4.38563 16.289282 -6.9629226 3.6660948 -20.979757 1.0465556 8.09699 8.713362 10.985944	3,5,7-trioxododecanoyl-CoA is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a medium-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3,5,7-trioxododecanoyl-CoA(4-).
122824	0.9267483 7.1463647 -2.7687395 -1.8553314 1.4634694 -4.1284323 -9.007205 0.9025207 -9.017944 4.4116597 6.79398 -6.334718 1.9206009 6.9147243 3.8951974 -2.5999978 1.7975667 1.814703 -7.695651 4.5061073 -4.281089 -0.10451427 -0.6088078 -6.0814557 -0.9847853 0.67397976 -2.5368676 6.5487576 -1.4451454 -8.945998 -1.2368792 -2.0095985 -1.2619984 3.6653793 1.1694276 2.7326822 1.8534633 4.6086235 -2.4928374 0.123827204 -3.4109225 -0.0607995 4.1748266 -3.2850165 -2.2394078 -0.6010136 7.114685 -4.8150716 0.53122264 -0.7779441 6.511418 -0.7415399 3.7608118 0.90282154 -3.7491589 -1.2580073 -0.7989254 -5.2971206 -5.2536263 -1.9011174 -1.3747371 -1.6015122 0.36503816 6.251347 0.39061362 1.9469509 -1.3381889 -1.5789661 -2.6612058 1.5635688 -0.40285623 1.9180069 -2.5805373 0.01990813 -2.3665915 -1.9655652 -1.4987148 5.892969 6.6086855 6.1749725 4.290747 -0.50930214 1.5535765 4.0542603 -2.4055252 -1.1184368 3.912418 -1.1453918 9.944919 -1.7868619 -0.7453175 -4.4206324 -0.42001352 0.3518203 -0.10672456 4.851884 -2.7306616 0.6994749 -3.3860168 2.5968618 -2.3513596 -4.545771 -2.9938312 0.15441105 -0.1575942 2.5190578 1.8374321 -2.8757641 -1.037704 5.0678563 -2.518098 -4.6392117 -8.1331625 -4.710796 4.847664 -1.7321048 1.9693432 4.9453425 -1.5128951 6.4491353 2.7890449 -2.1039126 -4.0897803 1.3645953 7.606805 -9.526607 6.4210353 6.288089 3.6205144 3.6705062 7.9032016 -4.077919 -9.205546 4.262891 4.986165 3.2506728 -1.2927035 -3.6943998 1.25722 2.1324325 -4.8701572 3.2107832 1.233176 0.6781421 10.037629 -6.522707 -1.8117763 3.471374 -4.8189707 2.5332718 7.707307 -7.2857203 -9.51456 2.5738225 -2.8367038 -2.8295374 1.4597293 1.0960727 2.4992726 -6.2522697 0.14000572 -0.87307787 -8.82436 -3.3019557 3.5837286 -1.5262073 10.298713 6.3099003 -1.9119511 -1.0891056 -0.062325794 0.40480697 6.2751617 2.293928 3.7380433 -4.9405794 6.262185 2.3026214 -9.5851 -1.2683679 7.2424855 1.7764182 -4.5894175 -2.8507366 4.2926836 0.40282643 -7.504249 7.510541 -3.5677135 0.6863755 8.14165 -0.21733803 -1.17768 -1.7728205 -2.28707 -2.8622708 2.3189006 0.231623 -0.0518113 1.4231982 4.8456116 -9.001583 0.412916 0.5368004 2.269816 -0.07710016 1.038446 -3.8467746 3.2841363 2.0279121 -0.7080376 7.2292438 4.939939 2.8397875 5.1183934 1.9793239 -2.477634 3.2308917 -2.2572236 -3.23174 3.4586258 -9.753829 -5.178989 -5.1107163 -9.938596 0.6187589 4.945631 -4.2777987 2.3326764 -2.4244587 5.0429697 9.011617 2.8781562 -2.4135551 -0.037025563 0.6381561 -3.3351429 1.1325603 0.048800364 -0.9183037 0.7375053 -5.424538 -2.9079146 1.3218724 -2.6752262 -1.7329174 4.962538 0.29249322 -5.9083104 3.5696468 3.736277 7.893539 6.489295 -1.1528747 -3.5204692 -1.7924252 3.3899097 -1.0813473 -2.1374128 -7.5958986 1.983957 -1.1589301 -7.334206 1.280172 -3.258396 -0.37476015 -1.0666375 -0.66820216 2.6553135 5.0704947 0.61500096 -4.3789616 1.2078841 7.2642517 11.201656 -4.2833357 1.9695966 5.2146783 -0.6427062 -3.339838 -7.3199015 -5.4404645 -4.9403396 6.9741435 5.023504 0.52053714 5.2744627 -1.3459785 2.62578 1.0240906 2.151878 3.7377586 7.2838016 -5.289553 3.924871 -4.81758 0.81765354 4.088172 1.9448423 2.0987322	Profenamine hydrochloride is the monohydrochloride salt of profenamine. An antimuscarinic, it is used for the symptomatic treatment of Parkinson's disease. It has a role as an adrenergic antagonist, a histamine antagonist, an antiparkinson drug and a muscarinic antagonist. It contains a profenamine.
53477665	5.421425 11.636617 -1.7206981 0.69989216 1.6166139 -10.45603 0.76585686 7.8030577 8.342462 2.6596127 6.2815223 -7.0271206 -0.3864391 12.2863245 1.1602484 -2.0685332 6.0708776 0.20772761 -18.154825 9.88958 -6.0261793 -8.890068 -8.340971 -3.5218344 -7.913246 -0.6557506 -1.1881459 8.982781 -2.9047482 -7.377083 -0.5247611 0.9348234 2.870042 7.03595 11.088365 2.9872475 2.2947662 7.1615577 -2.5896685 -3.522381 -3.548721 5.11352 -0.1412292 -6.035491 -7.3358846 1.0968314 3.7774992 0.21608754 2.1333418 2.0373297 9.224659 -4.4840446 3.8983762 5.948168 6.7610173 -5.132356 -2.4656343 -3.9743342 -7.424017 -3.5893455 1.3790102 -2.3171818 4.095325 8.818736 -3.8244207 0.4023916 0.7293905 3.4048715 4.684213 -0.95417184 1.6766309 3.1601226 -9.419746 3.5844553 0.62148595 -0.37449092 -9.911545 8.13138 4.35661 4.0374064 -3.2335904 -6.2396913 1.9085928 3.4051254 -3.50253 -1.5681444 8.842955 2.4730308 8.0815325 -6.902487 -2.7769809 0.7706388 3.5076005 1.1888336 -4.7096 2.2180848 7.892486 -1.8809202 3.614587 -1.1676484 2.9483345 1.1214938 -10.043194 -1.4561678 3.6097462 -0.2691098 3.0998116 -3.791364 1.1675783 9.670245 -6.925708 -2.0155294 -1.5693457 -0.728326 9.216099 -2.2216856 -0.7946797 -0.93195987 7.052088 4.3315864 8.129967 0.43107787 -14.951911 -2.1516342 6.814226 -11.797881 13.444105 5.9449506 -0.49145266 9.70992 5.6143074 2.1942887 -12.6662655 10.038124 16.45273 1.0565072 10.205009 2.6414442 10.379227 12.264653 0.85873383 -2.086944 -1.7380815 5.151439 15.082627 -5.752671 -3.047392 14.745707 -9.416583 2.179257 7.948792 2.891574 -16.875484 -0.64063805 -2.3263524 3.6819887 11.491135 10.197719 8.696288 -5.811991 -7.9527764 -0.595635 -16.575274 -1.2037446 2.731176 -7.1578965 16.895689 5.989316 -8.939837 -2.8497593 5.225119 5.277605 7.7880225 -3.5202286 -1.4219913 -3.5272653 12.841658 6.2554965 4.399478 4.2762775 -2.4559119 1.2666005 -3.4206128 -0.3646505 5.752429 -2.380605 0.54145044 -2.4490385 0.51018095 -3.1355126 6.090913 5.8511105 1.8364364 -2.4319217 -2.625614 5.800232 1.486354 -4.046813 -4.58345 1.2294004 -3.846833 -5.2845163 5.279433 7.4009795 5.5203977 4.16391 0.45433035 -4.362341 4.218565 7.4296045 3.8722417 1.5306835 -2.8075275 3.4633684 -1.2038312 4.222528 0.022184387 4.289384 4.31337 -3.2863579 -4.6960964 -7.191415 -4.1617947 2.64435 -6.8503304 -7.237168 -4.2193103 -2.2653337 1.862024 -3.985112 1.847326 5.702874 0.2848886 0.6346081 -4.289909 -0.7415828 7.8677707 -1.1216065 -2.850316 -3.8075447 1.609294 -4.4548984 -3.0062306 -1.6666955 4.887929 -2.3948908 2.1910696 -2.7568328 -1.0872008 -0.66701156 4.319172 4.243944 2.0787632 -0.14004897 0.46846163 5.3554044 -0.49728945 -10.633966 -3.5587437 -0.57214874 -2.3336437 -1.9015222 -4.5529547 0.4023639 0.6594205 -3.1779578 2.5958488 -1.0256782 1.2615442 -0.9246092 2.5430636 2.6005156 4.073961 -5.2109556 10.29652 4.8310084 1.2969061 -7.5670247 1.164917 1.0632972 1.5990931 -6.5190706 -5.6007347 1.731969 4.161535 -8.688146 -1.089968 -3.7771306 5.2563696 -0.7113149 0.5362733 -5.2786 10.988434 -4.93751 1.0341926 -7.1094155 -4.5774565 1.8613821 1.2145388 5.3448353	Ethyl-dTDP is an organic diphosphate formed by condensation between the beta-phospho group of thymidine diphosphate and ethanol. It derives from a dTDP and an ethanol.
136227917	6.418511 20.619476 -1.4718356 -0.67152035 6.5921545 -23.217499 -8.235025 15.28018 13.303597 9.287606 10.505076 -17.221998 -3.8383505 21.117373 6.3597436 -1.9637147 6.436435 -0.67256975 -33.892933 13.709467 -13.932776 -12.61512 -21.837637 -6.735065 -15.109534 0.4234478 -4.904198 13.817932 0.35102028 -12.777924 3.4840136 4.869583 5.680049 8.367874 20.37057 0.8664644 2.7303348 12.154548 2.957505 -10.236523 -9.50622 5.5860567 -3.0087996 -5.1659083 -12.281504 -0.56107676 5.8595805 0.7442451 2.7872221 6.195016 14.220653 -7.75972 8.106811 9.737707 11.307463 -6.5606794 -2.6204834 -5.675597 -11.784192 -9.609317 2.0715678 -4.458701 7.0589256 11.715115 -8.567856 -1.7248607 0.9249518 5.246267 3.8324642 3.1490428 -0.11903204 2.5384467 -16.26136 3.7662323 -0.9710394 3.0704744 -15.755905 15.269325 7.076478 7.4575944 -4.377034 -9.82292 4.9455957 8.863603 -4.6464214 -0.4321086 15.350191 2.9438958 12.193816 -13.942848 -4.591968 -4.708585 4.6957893 -2.2569137 -7.2108827 0.6826425 9.841642 -4.2935786 1.3003085 -3.4244318 3.4938104 1.2825844 -16.196962 -0.67764384 8.899009 -2.1460092 7.490637 -3.354408 3.0643942 15.94107 -12.139835 -2.033977 -3.4122524 -4.788059 20.173306 -5.698865 0.399174 0.9721081 18.146362 10.0582485 15.801925 -2.5702274 -29.971088 -0.8917427 14.780832 -15.681731 28.125135 9.211172 -3.8620918 14.707986 6.877834 4.2395105 -19.940075 18.279024 29.914381 3.2258608 11.34462 -1.6203264 17.632149 19.755129 4.126296 -4.903721 4.484688 12.7287245 22.627941 -7.8115897 -7.609217 25.224009 -21.473139 3.1225345 17.478926 2.2198057 -28.33331 -1.9521536 -6.1203375 5.307855 21.888958 16.306969 15.529885 -10.881992 -8.182932 -3.6384723 -26.03121 -5.115399 2.5413241 -14.925271 32.97354 9.066764 -8.243639 -5.1748095 5.3225946 -1.6913767 16.853273 -10.45488 4.188223 -3.768056 12.352859 1.3125597 9.6663685 8.297433 -3.0940242 -0.14067185 -0.14776115 -6.5704775 16.57013 -4.781926 -0.10720861 -5.8935604 0.18999837 -8.640424 18.600964 2.3278437 -0.37552738 -3.952228 -6.978548 7.822853 -3.9991453 -9.284383 -4.684554 -1.1006958 1.5206218 -9.280113 11.315128 12.419316 8.640145 6.7269545 2.7009864 -11.638112 10.823258 11.518313 6.614901 7.603767 -2.0193906 13.484032 -0.1254237 14.049845 5.855518 9.719982 1.9341841 -5.924496 -3.702824 -26.294523 -7.2333775 3.7540343 -11.198769 -13.919206 -4.6064534 -8.586197 6.750523 -8.8549 -1.4927144 9.750843 0.12093055 1.0608494 -3.9617765 2.881398 14.857265 -1.8254206 -0.3414783 -6.224709 2.4549968 -11.338506 -7.69367 -0.44842598 8.129317 -2.3418138 2.1782684 -7.579941 -0.58520335 -5.078516 9.649715 7.694044 6.761606 -0.42285377 0.5425644 12.501415 -2.3205972 -23.37669 -6.508724 -4.378736 -7.6405344 -4.738208 -4.4114084 6.0506845 -0.44222966 -5.559083 2.7461271 1.7542701 0.15409295 1.3132766 2.4199753 9.18215 8.794164 -7.064141 22.300722 2.775657 6.339768 -12.344089 -1.9227138 2.5431285 5.9746504 -11.593853 -3.1330168 1.1877197 4.282105 -17.157042 -1.9256915 -8.942859 4.213425 -8.915468 2.944312 -6.0866456 15.213752 -6.625472 0.9920289 -11.158919 -4.898679 4.3341928 -1.111215 5.205529	5'-d(pApG)-3' is a single-stranded DNA oligonucleotide comprising 2'-deoxyadenosine and 2'-deoxyguanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus.
5156745	-0.2735612 4.481173 -1.1260258 -4.575084 -0.32192537 -5.6687727 -4.159425 3.890155 -2.3849695 1.1478238 3.797337 -6.1558533 0.6558513 1.5883642 0.8164895 -2.0548868 0.8389847 0.8428336 -7.568657 2.5149052 -4.1097927 -2.8372145 0.97962373 -7.541506 -0.31517845 -0.6781965 -0.31378582 5.777125 -2.9100552 -5.740239 0.06674956 -3.173536 0.061833058 4.4306164 3.098074 5.2154803 0.5064961 5.042652 -0.5099205 3.9118488 -3.1965873 0.08889656 0.6863741 -4.586337 -5.5419054 -1.2520012 2.158922 0.27440375 -0.91073185 4.31256 6.5950894 0.7085321 1.9945182 3.793504 0.96306723 -3.2534118 0.15280396 -3.4995904 -1.8769369 -0.95497525 -1.0406097 -4.0601707 0.78711635 5.780401 -0.8913231 3.2792509 0.9509176 0.7507976 0.8437542 1.4432706 -0.07679427 2.675712 -4.7543697 1.6634419 -2.2855995 -0.44130492 -4.311222 4.2352414 3.7788446 5.455451 -1.9340448 -2.3635936 0.3360631 3.2639575 0.008808855 -2.588163 -0.029274002 0.43701333 7.218568 -2.261631 -0.33419797 -1.3989081 1.1008601 2.1201286 0.17258912 0.83372766 1.5833012 -1.0536432 -2.427487 0.80676395 -0.08809015 -0.54560864 -4.0242743 -1.953063 -0.4711132 1.0981088 -0.7248732 -3.0546768 0.04754746 3.3229172 -1.6807593 -2.2360601 -5.143795 -1.03424 2.8710191 -0.7286829 1.73257 3.5409524 2.2984707 4.854072 3.3597732 -0.10761884 -3.616983 -1.3344173 3.4953427 -6.337464 6.3248053 6.1311426 0.17126352 1.1416299 6.6836166 -0.74198395 -6.9463115 4.022671 4.5042353 1.4318092 -1.097957 -1.2598997 5.893878 3.7976325 -2.5214086 -0.57596254 -2.8711596 1.7815988 7.6649265 -8.735391 -2.1607752 3.7372963 -4.119617 1.9058726 3.9102998 -2.6794512 -8.036024 2.7582886 -0.4238584 0.19702524 4.248473 2.17841 4.8502603 -4.4809985 -4.3197236 -0.74101484 -3.132971 -3.0519216 3.362176 -2.7755742 7.999976 4.8227553 -5.0383644 0.36026105 1.4722264 3.1028364 2.8704896 1.0297626 0.8058031 -1.9947298 6.6541815 3.5366287 -6.2872252 -5.3941236 4.6609926 -0.9013934 -4.9639745 0.68184894 3.8076832 1.7288905 -5.0585823 1.997363 0.45343682 2.9326377 3.7629037 3.5993323 -0.07436955 -1.8085587 -3.0426815 -2.1784427 2.8261755 2.0609548 0.7062766 0.10865811 -3.4569895 -3.2324238 0.6876139 4.265892 -0.051192302 -0.7328334 2.8257525 -1.3944303 3.920073 3.1957934 -2.4465659 1.6848267 1.3677752 -1.6157675 2.9870563 0.7495974 -4.022736 -0.43131936 3.8705091 -2.4568267 -0.5751984 -0.042395025 -6.0219135 1.2829235 -9.204467 1.374802 -0.13914293 0.8499514 -1.7600594 0.34928507 2.5067165 6.237795 -2.5596077 -2.8909745 0.68280935 0.891332 2.794795 -0.34604406 -1.5480187 0.19703735 -0.98049563 -0.92539304 -0.025562838 0.9345745 0.14341669 -2.6041658 2.37922 0.12593272 -4.360151 2.146073 4.374491 2.0756853 0.7471714 -0.8582709 -1.7382195 -0.42939746 3.7642603 -3.570358 0.5273951 -3.1460629 0.13323751 -2.213191 -3.37965 -0.53811884 -0.6529312 -0.21931775 0.28702247 -0.7307419 2.7536962 0.49874133 1.3127322 -2.6644418 2.0751762 6.004353 5.6082025 -0.21843225 0.43143255 0.73040843 0.6250437 -1.6005929 -5.0273023 -2.9166224 -1.9260032 3.0612333 3.517777 0.28473228 2.6954484 -2.4657807 2.5970087 -0.059153043 4.74598 1.0199314 5.290594 -3.7582085 1.0952725 -6.798532 1.6079825 -0.34611294 1.0917668 4.945935	Mono-2-heptyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.
126843494	-1.8026574 8.098511 5.7541504 -2.064263 -0.7785074 -20.191631 1.400278 0.16009934 10.243548 2.9956024 0.2974919 -6.1131907 -8.67915 6.437736 2.6961312 -2.3499491 3.2423892 -6.7432256 -22.926868 10.642718 -7.123606 -14.119791 -9.975377 -6.3951826 -9.284744 2.9338744 2.2894325 5.5110717 1.4688207 -6.2712245 1.1474974 -3.4139905 2.6691897 7.891076 16.462759 0.89977413 -4.196804 9.786764 1.7597917 2.1707382 -10.916994 1.7804644 -1.9982812 0.86895883 -3.630626 0.7840993 -0.38781682 5.939743 -1.6920398 18.733717 8.074587 -1.9510912 8.134105 0.63621193 13.74555 0.34898046 -1.7787268 7.412983 -3.4950547 -1.5807959 2.5535402 -7.043356 1.3867577 5.284464 -5.5880713 0.5505537 4.282629 3.4305017 -0.5164549 -7.604187 1.3794706 5.9046197 -8.013127 3.696622 -1.141407 -5.1528816 -14.060034 10.317081 -2.82548 2.7513738 -8.380723 -7.994925 -4.669839 1.9888872 4.7083387 -2.2605183 7.943911 4.847079 6.972937 -2.7268236 -1.193818 -1.699661 -0.74009764 2.4161842 -1.3600559 -3.1378465 7.497288 2.887091 -1.1547908 -2.928223 8.702877 -0.23570389 -12.339563 -2.0084438 6.4056735 2.908042 -0.20771594 2.2806926 1.7255834 3.2945652 -6.018676 3.2734346 3.3313484 -2.3459103 13.79764 -8.215536 -3.8187923 3.6839604 9.803598 6.613556 10.000312 1.9895978 -12.119852 -3.7608516 3.6530864 -17.757395 14.2942915 9.289256 -11.091785 6.5233397 0.78760827 3.3910148 -10.3064575 12.807285 20.384394 4.8285823 5.4838114 -2.625553 15.313848 10.720012 -7.651354 0.6758118 3.933848 4.7586613 21.88962 -7.6263 -7.0059114 14.6694145 -10.469189 2.8864336 9.245285 3.566595 -10.0919 2.4824264 -0.059452545 7.0311766 16.788572 8.735457 17.241467 -4.2223415 -16.644293 1.6169401 -6.50225 -2.939354 5.154088 -4.2190704 26.380978 6.476649 -8.347379 1.6509222 6.871229 10.0953665 7.1035805 -3.1142983 -2.177114 0.8846265 12.933362 11.167727 -3.0457923 -3.1077335 -7.603306 1.1565418 -10.290449 0.84535503 2.2766304 -3.42105 3.1110177 -6.9118376 2.9096327 -0.44234923 8.086044 6.815892 2.1976707 5.001989 -0.83505136 7.1255674 2.2561612 2.0266445 1.6408007 0.57277614 -0.9996531 -0.5434877 5.92186 12.437697 5.011051 -1.6308162 -2.4498992 0.24420273 0.28115615 7.9340158 2.1380692 -2.8259547 -8.078598 -3.436703 -4.2234006 7.0098906 -3.6580691 0.24139725 5.9685273 -5.822519 -2.0886664 -1.2402118 -1.1783954 9.155083 -5.304581 -8.709851 -8.881597 2.3104131 2.9654613 3.5182526 1.1645191 2.9098477 1.581979 1.5994762 -1.6694226 -0.3096397 11.656296 -0.049603626 -12.118114 -4.826583 -2.4021 -3.1389449 -1.9215363 -2.0886395 9.63641 1.7328533 -0.20421514 -5.6477537 -2.7179313 -1.2903469 4.312461 4.1229577 -5.4646606 5.424876 6.3315296 7.191162 0.922302 -14.180646 -5.6344037 3.4093726 -6.1905456 -5.8334856 3.635962 -0.08059727 2.2162356 -3.1699824 7.115632 3.3087263 7.9642887 -2.4536426 -0.030248731 1.9191782 1.426255 1.4827294 15.242803 14.5256 0.20979004 -7.019469 4.7426896 4.738638 0.79189724 -3.7545083 -0.22685939 -0.943711 10.090592 -7.339395 -4.933588 -4.4673615 10.798979 3.2176058 5.691131 -4.663085 16.678902 -3.243452 3.7667482 -13.218379 -3.1046882 -3.7529693 8.604149 4.1359873	2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glycerate is a carbohydrate acid derivative anion that is the conjugate base of 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a 2-O-[alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid.
86313783	5.3577027 9.107249 1.6430789 -6.364405 -3.2522304 -6.584166 -7.4212914 1.5855216 -10.470057 7.386774 13.121664 -6.1365905 5.0034046 2.7038805 1.7215381 -4.5655146 5.581324 5.023397 -12.2157345 3.5898237 -2.0605674 -2.9727588 -0.39544523 -8.817393 -6.067052 4.8533936 4.4287834 11.797581 -4.9976726 -6.5299497 -0.9019761 -6.415008 -4.751941 4.5242577 14.398246 7.2325926 0.70204484 7.385267 -0.025188297 5.674176 2.111243 -8.570643 -1.2883835 -0.30515748 -7.6553545 4.024858 -0.43721113 1.1424787 -3.578365 2.8288796 8.786604 6.0349007 6.7892914 6.396776 1.3328013 -4.4848814 -1.674543 1.1252553 0.5245894 -4.5969863 1.1956866 -8.777211 -1.3469847 10.599929 2.560663 0.9657875 3.2995193 -0.22436845 4.7098627 -10.577917 5.751017 -1.1246343 -5.3932843 -0.16299964 -2.3497396 3.4468918 -4.453446 7.6159644 3.955626 3.5221868 -3.8022 0.6341049 2.4172795 10.70051 2.149504 -1.9534184 -3.317619 -0.68265915 9.218789 -6.7071023 2.4259248 2.791269 7.046929 -2.7414167 -2.6692705 1.0162773 -1.3443142 1.1320832 -0.5109462 2.8722157 4.554678 -0.21704684 -5.8115034 -2.5083537 -6.802709 5.6431904 -2.0196247 1.5454338 4.338602 5.913151 -5.051364 -0.5756273 -11.490156 -5.191544 -0.8699845 1.9702357 -7.8251276 7.79488 6.3810678 9.272889 14.023606 -0.8427099 4.3054485 1.6559912 9.128183 -17.41952 8.982691 12.568459 -5.2577295 8.821216 9.739275 -6.7157946 -4.520179 2.1928291 7.876257 -5.469228 3.0391612 -0.97751087 11.446008 3.8661737 -1.8285427 0.26564896 3.10708 5.1998725 8.211939 -14.464424 -3.207553 8.39358 -6.0265036 -1.5620723 -2.2748108 -2.2656603 -10.57186 2.173167 -0.68494636 -0.49825466 -0.97547984 8.046183 12.89172 -2.8628855 -10.671071 7.288211 0.38484973 -5.202404 9.363746 0.2508262 2.2756333 9.975101 -3.0835693 5.1459594 -1.6060331 8.238398 -0.99941874 3.6349401 -1.3516752 3.2081468 11.078119 3.1681266 -5.0690255 -5.427169 1.917057 2.7121198 -6.4293985 -0.4147628 6.685219 1.8648213 -5.261925 -1.757102 3.971015 7.057032 2.923798 10.912017 1.3904243 -2.4793577 3.2921758 6.327979 7.5196533 3.2917783 5.852234 2.0174286 1.3539102 2.214774 1.9009317 -0.33014786 3.3476532 -4.4735494 1.3743331 -5.665928 4.4482145 -2.5648546 -2.6580687 2.8641257 7.4165206 -8.132494 4.880778 -4.3858304 1.699715 -8.356358 4.726706 -3.7893171 -3.1712854 8.851563 -5.569995 3.772415 -15.107009 4.9108806 -7.634134 -1.2253397 -4.3352146 5.4097114 4.6521583 1.9982693 0.36498043 -4.917133 4.50548 -1.4510099 8.251163 -4.386835 -7.4714794 -7.753227 -2.9885716 -1.132357 1.845083 -3.986733 0.6527494 5.4678392 -3.6261673 1.0384086 -4.626064 11.057064 8.871508 2.462169 -0.7611031 2.2575526 3.5432076 -6.1566277 9.9885845 -1.101415 -8.778041 -5.77885 6.070106 -4.8830853 -3.6555276 -4.135398 1.936362 3.8073428 8.344521 -3.0793598 8.870809 -2.1382911 -4.2175603 -1.858554 0.45531327 2.4023077 -1.382244 11.682145 0.90049005 3.1938322 6.8228383 -4.8176785 -7.7636037 7.260037 -4.155589 3.2449076 7.6972146 7.619175 1.3636217 -4.093687 6.9058366 7.0327253 5.956674 2.5589764 4.556152 -1.8660653 2.596138 -0.7876022 0.89879 1.8941426 1.5886946 1.3819695	18(S)-HEPE(1-) is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a 18(S)-HEPE. It is an enantiomer of a 18(R)-HEPE(1-).
70698321	-6.3411713 13.41486 4.6290703 -2.8550909 -3.1895006 -36.96045 3.2128425 -0.96970814 18.271368 8.385728 3.952467 -9.526268 -15.893908 9.639079 8.846563 -2.930124 9.390098 -14.384111 -42.411724 21.44418 -13.312814 -30.719107 -19.693699 -10.061131 -13.098472 4.0947537 6.3823285 13.602464 0.23267058 -12.891899 4.5261126 -7.266513 2.3587117 18.421066 27.14769 4.139868 -10.214663 19.752506 0.7058727 0.09050534 -18.608994 10.093156 1.0959809 1.0197788 -8.243477 -1.0466491 -0.50601554 11.380451 -6.3209634 35.944378 15.004293 -3.58856 18.7116 6.5528026 23.57731 4.1341057 -6.490661 21.596615 -6.6383677 -5.491185 11.882992 -13.763775 3.809912 14.598009 -14.788697 -0.087165296 12.438894 6.5320005 0.92611647 -10.986986 2.4965198 6.729077 -21.01471 5.500853 -1.0692807 -10.932773 -29.923893 20.274408 3.4550405 8.937535 -18.232784 -14.460543 -9.0074 7.843407 11.046193 -8.469161 11.851464 5.9033766 17.306711 -3.352348 -2.1336048 -1.4972304 -2.4478986 9.73671 -3.908708 -0.9590646 17.445026 1.4077682 -2.8171072 -6.5817113 15.798866 -2.8273113 -25.5128 -3.0264354 15.273679 4.656526 -7.5785427 1.5653572 1.7469683 11.77388 -16.784243 7.478937 3.6990364 -3.3477118 25.590122 -15.397421 -6.8176365 12.388175 16.973654 16.04108 13.940191 6.658889 -20.091019 -9.121284 15.395144 -30.873234 29.402973 16.788597 -20.806633 15.0507 1.0345011 9.67744 -26.690578 30.100555 36.807087 4.07538 7.9545655 -6.0854692 32.37705 23.317478 -13.72031 -2.1709719 3.9849322 8.589338 38.15479 -17.525452 -14.215734 28.662209 -18.837084 1.6248616 11.129318 7.254065 -17.280146 6.448163 3.9991236 8.785585 32.659565 17.222403 33.77641 -8.437242 -31.36786 -0.24977852 -17.779217 0.25390705 7.3783216 -5.86462 47.16282 12.640524 -22.67189 -0.0028061792 15.437947 20.559319 16.134409 -3.6540077 -7.469508 2.1707683 29.981031 27.912235 -7.5404587 -5.3535137 -17.33844 3.8523111 -19.810883 4.507308 3.909985 -1.8168914 2.3077002 -9.754491 9.183149 0.14411408 14.893767 12.123308 8.3882885 9.281121 3.83372 10.395852 9.624613 3.448146 4.6388354 2.3351567 -1.6146307 -2.7759962 12.049435 23.850586 10.534496 -0.24223882 -0.15265965 -0.54689425 1.2270234 13.971169 5.3191013 -4.6332746 -12.476184 -4.4983363 -4.735355 14.612248 -4.928456 -2.7697237 8.879153 -8.056211 -3.4808064 1.3900309 -5.4777794 18.780191 -11.91417 -15.900641 -16.104378 11.380164 4.668279 12.15163 1.383184 7.8028736 2.659032 1.5145884 -1.0906674 0.50372213 17.113056 -0.03907438 -27.80443 -14.918751 -3.0281858 -0.7111281 -2.0639174 -4.004537 13.997739 1.8297275 3.4510694 -12.183498 -7.503034 -4.139723 9.163701 7.3752975 -9.33877 11.983356 7.036667 11.918356 2.5291107 -23.076908 -8.812372 6.803054 -10.655693 -11.754 4.415505 -1.6392347 3.1355274 -7.1864824 12.23489 10.129128 18.544094 -5.178705 3.1993973 -0.02563972 -0.5683577 4.941294 27.721106 22.668787 -4.971565 -11.965172 11.929514 9.685368 -3.691215 -2.2798908 4.876583 4.598726 19.28906 -16.457865 -8.967339 -4.8868957 22.716871 5.1050544 14.641635 -16.998034 33.87467 -7.143868 3.3174071 -30.34113 -6.7237306 -7.608388 17.186552 9.442606	Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc6S is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
135398582	0.015286326 19.175909 -2.121721 6.7619996 3.966372 -21.903242 -1.4754493 11.283603 12.920321 5.9481072 8.342546 -16.959713 -4.0086503 18.995003 1.1714182 -7.046547 0.9122239 0.4170577 -31.840044 12.981294 -16.730648 -13.010424 -18.913752 -6.0355844 -14.80789 3.693994 -5.0949793 5.2908354 -0.9508128 -12.088151 0.30143487 -2.2063434 7.5360236 15.489773 21.257427 4.4989824 -0.6291116 8.606524 1.9150562 -6.6099544 -2.9592307 4.41588 -11.129814 -8.165526 -11.929087 1.1833519 3.8618214 5.9944954 -0.2870653 4.4433103 16.838102 -7.826256 8.395556 11.808702 13.535541 -8.374783 -0.95711386 -6.292402 -12.770166 -6.1586704 4.6325145 -0.21104792 5.6568737 7.186437 -8.102886 0.7844529 5.2379794 12.861343 1.0327176 -2.9381747 3.4379208 5.3797145 -21.55999 -3.0701208 0.011215493 -2.4966478 -17.824282 13.800694 10.977693 8.919337 -1.6121875 -15.774826 1.1567858 10.337337 -3.0569541 1.0892916 17.51663 9.198456 8.502957 -9.756629 -4.288611 -2.3785524 4.893032 0.58217716 -12.830732 5.877403 14.431841 -4.6506915 3.6915216 -1.7022321 5.6418357 1.1907876 -19.53018 0.8668777 10.843473 -4.121553 12.1994505 0.51946294 2.766862 16.046078 -12.240061 -4.4002795 -7.8926396 -6.056978 21.995667 -0.5251129 1.6846746 -5.818824 16.627909 11.73364 18.800238 -5.393223 -31.895918 -5.655209 15.604601 -17.852814 30.742657 8.017436 -0.9268309 21.87279 9.684901 -1.0066226 -20.769127 15.284605 33.709938 1.5468497 15.922986 -0.32876095 20.550663 20.393263 1.6887703 -9.289444 5.539492 15.033892 25.93578 -2.1956186 -5.7511954 25.749392 -18.231087 0.8328209 14.159285 4.901486 -38.17915 -2.8420763 -3.477491 0.64404976 27.882048 12.462035 14.898581 -14.012152 -6.003658 0.5283639 -27.98905 -4.4741974 10.958278 -14.378001 29.244291 12.454998 -12.219857 -5.5480623 4.414549 2.693435 14.627286 -13.419182 3.6058183 -4.4968386 18.47045 7.0098495 12.868796 9.5327215 -7.498205 0.17149231 -2.7004645 -9.6449175 13.7267 -13.232367 -1.6055727 -1.0395957 9.271304 -11.08917 19.394156 10.871409 0.47967714 -1.1255304 -11.134146 9.399963 4.163389 -6.7359595 -6.0678654 -1.983791 -2.9291387 -14.300601 12.59337 18.810202 8.984965 7.826025 3.2273932 -12.925809 10.3274 9.597229 4.3992257 11.000852 2.6546347 10.640037 5.669505 11.194663 5.6491804 8.218196 3.4428008 -4.9928927 -3.1517847 -28.575176 -6.7146554 2.763624 -17.283274 -17.13953 -4.3142166 -13.843299 5.2117605 -7.6857977 -4.378021 11.464916 0.6741735 -0.9803135 0.013915658 -0.0031456333 17.789576 -4.3418217 1.2723407 -4.6429496 6.844672 -13.343499 -7.0840144 -5.4406223 6.7279296 -5.600897 6.6802316 -6.2359457 1.3356178 -1.0380621 14.14073 7.1618104 2.947424 9.422331 3.315847 14.633962 1.2309059 -23.282425 -6.470055 -3.2431715 -4.3941665 -7.5764966 -8.380045 3.4368904 -2.1544528 -3.5219846 5.1912313 3.98666 6.9923654 1.3146505 2.6129386 10.123382 9.093134 -4.537266 17.239735 6.345355 11.137087 -8.241866 3.2390337 0.26999608 3.7060094 -13.117087 -8.269379 1.5845088 13.696994 -14.155442 -5.402117 -5.5054317 7.9100623 -5.7708874 4.7301188 -6.9941187 19.097666 -9.41729 3.7884429 -11.454081 -5.425073 2.3107507 1.196445 5.876636	Mo(VI)-molybdopterin guanine dinucleotide(2-) is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of Mo(VI)-molybdopterin guanine dinucleotide. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(VI)-molybdopterin guanine dinucleotide.
5280899	15.361771 12.420441 1.566062 -12.595788 -11.410775 -11.128824 -14.9964695 0.8826067 -9.25569 16.136599 28.125673 -11.402901 11.582609 17.679556 10.748777 -10.411478 19.721653 -2.2261548 -21.933338 7.740844 -0.4157539 -16.238802 -8.191156 -11.061266 -15.299079 2.1734877 15.034027 29.85687 -5.083681 -17.438787 -1.8715353 2.8471687 -4.4649587 8.956545 25.831825 7.9067693 6.1745853 0.75873756 1.0629288 1.197979 2.1412053 1.8012016 10.057868 -7.5012336 0.17562509 8.026584 0.25682893 -4.611003 -0.7911988 -2.5045638 15.103448 -1.6945161 1.5709224 4.5905185 0.50574386 5.2739086 -5.9308653 7.7225 1.939106 -4.8146214 11.461955 -1.7176037 -6.75303 14.937944 -5.944273 1.8598589 4.3149366 6.6872516 5.2281885 -15.33229 11.711082 -0.25324774 -21.847672 -4.169224 -3.802577 -5.0739007 -15.916666 15.46967 12.269534 10.955194 -6.492376 -0.8712323 -1.6357267 18.775038 1.260927 -3.8161056 -10.206513 -12.45169 14.642236 -7.1193676 2.6405356 -0.8820161 7.739234 4.7550316 -2.9506698 4.92875 1.8881217 1.1199806 -9.5250435 -0.4621434 9.624884 -15.41816 -11.01037 -0.5606355 2.012375 10.462967 -6.4377613 -5.545209 3.480391 6.0160074 -7.0882363 7.4003925 -13.726635 -15.50015 5.768571 -11.544612 -7.422631 10.385064 9.628102 19.607403 12.517567 -2.1974053 15.14529 0.576436 13.287613 -22.795267 14.925378 7.7606683 -7.0327992 12.84972 2.2385807 -1.8955369 -19.71179 6.5883193 14.696387 -2.1184006 0.4907964 -2.4962327 23.050457 20.606668 -3.6810272 0.9613261 1.1237311 7.593382 9.731279 -28.55236 -15.5462475 10.87489 -7.5810504 -7.338281 -10.552099 -2.0961092 -17.310472 8.835636 11.775389 -10.950671 -3.0971854 12.063356 16.819605 -11.647431 -12.688075 12.325719 0.057841167 -7.1061263 2.0308628 4.143557 7.40024 18.057346 -10.727513 -3.3663857 -0.09518695 20.502485 -1.9210349 9.331751 -8.742201 1.1922835 9.692901 11.894783 -1.8099716 1.7365832 1.8915081 -0.86482644 -17.294825 -3.4968793 -0.49484247 -1.4248023 -17.886553 3.3600442 -4.2986746 0.32315755 9.79986 13.490341 9.741328 -7.847308 13.406537 10.664977 17.986553 -9.4053335 10.975434 8.21365 11.560668 4.635258 2.5369246 6.9075775 -3.7415397 -1.9589729 7.403543 -11.443244 11.969401 -3.788237 -0.36187914 8.404727 7.0892277 -4.8246007 9.714831 -3.5150084 5.4452624 -8.232673 1.589552 1.7764525 5.616332 6.1952095 -11.35003 2.329968 -8.953784 4.0599833 -1.7764345 1.9397559 3.2404714 9.099718 2.0940084 9.200465 4.5477276 -8.955075 1.5059685 -7.0249195 -3.3207326 -9.924452 -8.820552 -19.615267 -7.4209347 1.3791418 -4.145839 -5.024782 -4.989887 9.802384 -4.9556074 5.6252885 -6.524302 4.618773 3.0153441 5.711332 -0.5725849 1.9446316 1.525835 -2.3120124 10.728565 0.21578741 -3.890259 -7.221145 -3.7075408 -7.020298 -13.647082 -1.7894342 -10.300687 8.699074 14.574507 4.004309 8.554899 -3.3031473 -4.0159984 -6.7691646 0.55074865 11.335982 -7.421985 4.8775005 -0.0050525637 12.832741 3.9885283 -4.130432 -20.342352 15.356271 -4.420129 1.1971264 2.6588762 0.7240699 -6.011944 2.7668629 12.138146 13.690209 6.326267 3.3161309 7.274543 4.0845046 -7.6836157 -10.581034 0.40227097 4.4368634 5.2773004 6.0434437	Zeaxanthin is a carotenol. It has a role as a bacterial metabolite, a cofactor and an antioxidant. It derives from a hydride of a beta-carotene.
5318517	4.6978617 7.2127957 -1.7085053 -2.5124278 -3.7310634 -3.927285 -5.0514016 0.3091071 1.3572081 8.072911 6.556573 -6.720811 -2.1443691 12.454609 2.152005 -0.10336232 13.406177 -1.3579155 -11.1042595 5.042371 -2.8358989 -9.650989 -8.475057 -1.6037966 -7.922838 2.483262 0.00899753 14.203114 1.3435504 -3.9544218 2.2626204 -0.73673147 -0.7701893 5.7873535 11.762812 -0.12495441 -1.4310555 4.9070663 -3.6469154 -1.6043429 -5.529891 -0.13792795 9.286712 -2.9940987 -2.584247 -3.538857 1.5074552 -0.39822775 -1.3805366 5.4403553 5.8044286 -3.843882 5.3256416 1.4023429 2.6433837 6.5154147 -2.004114 5.7735395 -0.5117665 -0.69419926 4.6724286 -6.3022394 -3.6997736 10.246298 -1.4664572 -2.2281737 3.3655043 4.6648426 2.1523643 -4.759294 -2.9124923 0.9820001 -4.565926 -0.9772577 4.424506 -3.996696 -3.3777308 11.957273 4.8040795 3.282919 -3.586337 -2.183672 0.92350197 7.09227 1.9781241 -3.5495973 4.706057 -4.2851477 11.476844 -6.016892 3.0003507 -0.15410449 -2.4001133 0.14500152 -3.8842254 2.671714 0.3631244 2.6258833 -3.179265 -1.9280471 3.797612 -8.689864 -8.725043 0.13579929 6.4056406 5.34587 -4.3593616 -4.4860454 -1.3552922 7.3998036 -6.3524685 3.3395076 2.4626598 -2.05877 7.6466727 -5.562938 -2.8639054 -2.2042966 7.1481676 8.197218 3.7828953 3.1869621 -4.594343 -2.5220537 6.951125 -11.945658 7.937165 3.357346 -4.5559797 7.9491305 0.9408164 -0.30857506 -9.354539 1.7977358 11.692408 4.4085526 5.776153 2.8791165 9.981235 8.144619 -5.153779 -0.44465965 1.6465613 5.6225758 3.3736615 -5.089355 -6.1482964 6.8336344 -7.6109076 -0.8545461 -2.0382068 -0.9805835 -10.186263 3.1380076 3.0695438 -1.289245 6.9720573 5.65727 7.371398 -5.814815 -5.8059287 3.2311502 -4.8701086 -5.3838444 -6.8737836 0.109138444 10.834923 3.249972 -4.0515265 -3.2462525 -0.56449026 5.3059216 2.1288953 -0.8895019 -3.3922143 -2.9650726 0.7443631 5.6210623 -1.3360634 4.6950364 -3.6486552 3.225372 -7.4305053 -1.0884231 5.0125403 -1.5118699 -3.677929 0.2658854 3.5019639 1.480679 8.033396 5.64944 2.6114454 -3.2913907 0.727401 2.9052057 7.300078 -0.582349 2.6721454 3.6518269 3.1730282 -0.896848 4.981964 8.324599 3.1598692 0.64633065 2.9071822 -3.092794 2.6970541 4.4558663 1.7812662 1.8613591 -2.6211753 -8.08472 2.299171 1.6666605 1.0864592 -3.4802742 1.3755679 0.36863703 4.341199 -4.4356127 -3.7596781 2.5710423 -2.985894 -6.804085 -3.2170115 0.09044466 0.27500838 2.5574057 0.7782005 -1.1673781 5.2420893 -2.2215655 0.5393612 1.7463508 5.509113 -0.2679229 -3.5058088 -8.600363 -4.6018987 -3.6216917 -6.352286 0.33398184 -2.1541352 -1.374009 -0.51957965 3.0612392 -2.9373505 -3.285431 4.1610518 3.7693133 -3.6207755 3.3712287 2.2476714 5.8459625 7.027635 -6.047066 -1.559939 -0.7224451 -7.121568 -1.978168 -3.6725214 -0.9724182 -5.2267714 -2.9684398 3.7255158 -1.113409 4.47332 -1.237114 -2.7147136 -0.41007358 -2.2283354 6.816904 6.4807663 1.6537493 -0.5975201 1.255131 -1.3898661 -5.833873 -11.10053 -2.9439116 -1.5165373 1.2443979 0.89742917 -6.33233 -10.800495 -2.3932016 9.982158 3.9914167 1.1864471 -2.130604 13.337345 3.8371997 -1.4993963 -12.310989 4.206172 -3.4021962 1.8557986 7.2871394	Andrographolide is a labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has a role as a metabolite, an anti-inflammatory drug, an anti-HIV agent and an antineoplastic agent. It is a gamma-lactone, a primary alcohol, a secondary alcohol, a labdane diterpenoid and a carbobicyclic compound.
5354168	2.7860703 3.6737566 2.6497006 -7.216909 1.9690273 -3.1340177 -3.0288568 5.172521 -6.4622555 4.8708887 6.0985966 -8.140722 1.6698986 -2.2547832 -1.1669003 -4.157562 -0.7776008 6.3545313 -8.778123 -1.0918163 -4.3001165 -2.7537897 0.38737908 -13.427944 -2.5629416 8.158973 0.41150108 9.456898 -5.7916455 -5.0942163 1.4162343 -4.7787724 -1.3127087 5.271787 8.534457 6.019239 -5.3772244 14.135208 -2.7574236 6.5569453 -1.3669968 -10.619837 -0.5417148 -1.6836971 -9.4425745 1.0426317 -2.4055297 3.3826363 -0.37454093 6.4016786 6.277407 4.0809855 6.4141946 5.2849836 3.3748236 -8.364724 0.9789096 -1.1145211 1.3276234 -3.8392673 -2.0810328 -10.629289 0.2770642 12.923421 7.236155 0.2015777 -1.4036163 -1.8279142 3.1338718 -4.0993543 0.07411569 -3.3187408 -3.887988 5.845389 -1.7383708 1.0947337 -0.05216876 7.400103 1.9077699 0.19252422 -6.3996115 -0.7191781 1.1505527 7.495263 1.7498472 0.32084352 3.0230794 1.9232792 12.52705 -6.972431 2.8860922 6.6460323 7.277464 -2.7286153 0.55559534 -1.9467462 0.6248722 0.47122675 5.7062163 8.117799 5.118318 5.0816774 -5.370114 0.014133573 -8.838134 6.548265 2.3843038 2.6457295 4.996245 8.778476 -5.0844917 6.436059 -8.651532 -2.9580932 1.0180513 -1.0974106 -2.7835016 4.525596 6.2419653 10.640377 12.802701 4.275749 -5.3209295 0.17981003 4.4258857 -15.911517 6.7038016 10.86985 -0.03837645 7.09654 11.657595 -8.522984 -3.7516115 3.650964 6.925274 -3.0532959 5.3056016 2.680406 13.174353 0.1946374 -7.680585 2.0463915 1.1991812 4.5590563 10.407702 -15.155799 -5.9588714 11.252748 -9.129529 1.2617985 2.6636667 -0.8793124 -6.954082 3.3904393 -5.5671983 4.0502934 4.822521 10.28273 15.293723 -0.6186698 -10.035705 2.8470104 -5.6066465 -7.3035665 8.567857 2.301039 4.5835996 10.214227 -4.0929418 7.839581 4.1923447 8.657278 -1.5644162 1.2093836 -2.691284 -0.22107567 13.103214 4.452045 -12.464286 -12.222305 0.27137363 1.8423581 -4.277163 0.92168266 7.270776 4.5689216 -1.5478003 -0.10243464 5.397375 8.696811 1.4475431 13.033687 -3.438171 0.0039166063 0.21024731 3.0791373 1.3013287 6.6443 6.0534263 2.544412 -5.7649727 -0.54434025 3.7099717 3.097552 2.2402868 -8.41079 0.34565085 -0.9410398 0.11094926 -0.2805456 -4.924118 0.03629919 5.9233747 -10.647893 0.6126562 -2.704251 -6.1142097 -2.139226 8.581058 -4.8726163 -4.0424833 6.763629 -5.2945323 5.016226 -18.443222 2.6105444 -5.891012 -0.5023626 -5.8389983 7.244441 0.37685913 1.4785298 -4.560781 -3.9325116 0.3022901 0.14006877 11.267224 -0.013972577 -4.733497 0.2845924 -2.0590043 -3.963513 3.4994025 -2.487587 2.9190464 5.276349 2.3929126 -2.5162933 -4.410776 9.391736 6.5000796 -1.5875882 -0.9470204 2.6339815 2.6142468 -4.20096 6.677259 -7.8650665 -8.322229 -4.958048 1.3245091 -5.766787 -1.816271 -4.2532983 5.6653757 0.14500512 2.3464193 -7.004961 8.243163 -2.6081326 -5.8055215 -4.4416943 0.5347564 2.1493886 -0.18108787 12.524221 -3.6764665 -3.6209333 8.324214 -5.219592 -6.0411153 -0.22924781 -3.7173882 -2.839842 9.014391 4.6169477 1.514962 -1.4353632 7.0278945 7.7222223 6.9165483 2.8181865 5.3723764 0.22968498 4.285377 -6.1837234 6.150206 0.046267003 3.5430164 5.002224	(13Z)-docosen-1-ol is a long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a fatty alcohol 22:1.
71464579	1.1843345 4.4844294 1.414417 -6.0761204 1.8919897 -7.539949 -2.9725142 2.0909367 -6.129251 4.0066113 7.252789 -7.961348 1.1330868 2.4350846 0.053366378 -3.9697242 -1.1079454 2.5422668 -12.180398 2.8551598 -4.7680564 -6.36486 0.59824276 -7.510215 -4.555682 5.0238323 0.97632474 10.519769 -3.4001458 -8.374999 -0.16475406 -7.119424 -3.7650425 4.4948974 8.005921 6.5412655 -2.880263 11.727059 -0.20434782 7.8101215 -3.418405 -4.8946505 -2.676379 -1.6468787 -10.355569 1.69869 0.97590494 0.94036627 -0.6457131 4.6758404 7.720034 2.3141882 6.7077622 1.6406347 6.0533843 -4.8602543 2.458441 0.46481544 -1.6661682 -4.4169497 0.61913043 -8.979478 3.328112 8.770069 1.4143966 2.415219 3.022336 -0.58976924 4.0998006 -4.702736 1.0648063 2.4754927 -6.1068225 4.0665994 -1.9458402 2.1226604 -5.324181 4.3737993 2.435705 4.8899164 -5.1116924 -0.6152248 -0.84000474 6.1167955 3.1038055 -2.712538 2.7906227 2.899011 9.190353 -2.8200147 -0.9935145 2.8408532 4.8681636 -0.7535435 -2.2997198 2.3020904 1.9517322 0.94186777 2.1795058 2.8663485 4.5581994 0.9493778 -3.4361258 -2.5671225 -8.712643 2.0062196 -2.169778 -2.0691502 2.892668 8.788815 -6.709868 -0.33408338 -10.60807 -1.9715577 2.6691933 4.1786904 -1.6593788 5.4544654 4.394596 5.471227 10.122046 -0.405356 -2.638818 -0.33314863 3.1195683 -16.19831 10.55573 14.188225 -2.5237646 6.681581 9.418366 -5.2924004 -5.665979 3.3332925 5.727761 -1.1031688 1.9012061 1.0094823 13.775385 1.2162539 -6.03381 0.3976843 0.19963074 4.537975 10.730718 -12.315363 -0.10036399 7.4077363 -6.3680754 0.21257226 1.4463305 -1.1372823 -12.235028 2.2949085 -2.833483 3.2498412 3.8553333 8.079143 13.052516 -1.8742032 -8.814132 5.964375 -3.1055305 -7.656177 6.123121 -2.8243296 4.655767 8.639373 -3.065327 6.337503 3.9393606 9.773896 0.86412275 5.0109506 -0.48622015 0.6200313 14.108923 5.077644 -7.8769665 -10.375651 3.305529 1.5990858 -5.641642 -2.9487495 6.10758 2.3263822 -8.169338 3.2372007 4.1150103 7.363192 7.014762 13.500015 -0.26897416 -2.0827994 0.061511844 1.3639588 3.4693165 5.5373836 3.5703487 1.0149683 -4.3988156 -0.4775085 2.565825 1.4926858 3.9831913 -2.886617 2.078739 -1.6453457 4.361221 2.382091 -2.7588067 0.39705816 2.5562296 -4.999387 -0.6509245 0.17595986 -3.4799416 -1.8080868 7.2009616 -2.7723198 -1.9472219 7.165876 -4.179838 3.709495 -14.332077 0.12102847 -5.4038053 1.784595 -4.0965447 4.2656183 5.863425 4.131939 -3.6367044 -6.980222 6.087588 0.95199144 9.791851 -1.9222565 -6.3581247 -2.1751132 -1.0312407 0.7139406 2.802276 -3.1341872 3.8587654 1.4228972 -1.8113854 0.79324037 -4.0079494 4.845875 5.948099 4.5067997 -1.1789765 2.0793116 0.747868 -1.9812618 7.9036226 -2.8156142 -4.0370026 -3.4057975 4.5803103 -6.180051 -0.67973876 -4.570329 5.9245076 3.1774173 2.4002316 -3.947672 7.544861 -2.6041791 -4.2855687 -2.0328712 3.2710853 5.179443 4.1459985 7.2752876 -0.9885051 -2.3770735 3.3269153 -6.028597 -5.2301598 1.4124773 -1.8467014 1.3092785 6.476881 4.268181 3.439296 -3.4744647 3.8077946 1.0019522 8.776975 3.7714567 5.87498 -4.9735045 2.405841 -9.412953 -0.41174302 3.8960505 3.8378797 4.6342607	(9Z)-3-hydroxydodecenoylcarnitine is an O-acylcarnitine having (9Z)-3-hydroxydodecenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.
616573	-1.5499393 6.9673285 -1.0057501 -3.8053482 3.189077 -5.592734 -8.274569 4.985924 -4.4996533 4.3289714 5.2194376 -4.6514974 0.5166046 5.8641505 4.957656 -2.6445274 1.0626893 0.7969172 -8.071562 3.1173656 -6.037554 -0.32373548 -2.6912131 -5.592568 -0.8275873 -0.5168527 -0.65019476 5.353325 -0.85735357 -4.385985 -0.81789935 -0.5272052 2.5274715 1.3953495 0.09604649 4.2236686 3.6295304 2.8103545 1.380593 -1.0644653 -2.8155408 2.0809062 1.3003758 -2.6042135 -3.8404477 -3.040003 7.0398993 -2.536541 -0.7892267 3.2947128 5.544298 0.33643657 3.3845475 2.8864822 -2.114996 -3.186016 -1.2106799 -4.848995 -5.2808623 -0.79049253 -0.6405492 0.6649934 0.49006557 0.59925175 -1.1637379 1.7431984 -2.37297 -0.06724835 -1.8700278 3.2141263 -1.9222382 2.0347219 -3.0043573 0.86712307 -1.6343948 0.9941889 -2.7002034 5.0197983 3.6564984 5.421298 2.144931 -2.566984 2.7917104 0.9349691 -3.2691894 0.080832765 3.033998 -3.4764464 5.65538 -2.4203007 -1.4053957 -7.068055 0.6228619 0.118495375 1.2489108 0.5086546 -1.0506598 -0.6539201 -6.351302 -0.07993154 -3.723869 -1.559361 -3.7678978 -2.130745 3.6485083 0.10070196 1.9085188 -3.787759 2.2340984 1.7853298 -3.083409 -4.2658076 -5.510825 -3.2401395 6.5603046 -4.4056053 4.498261 2.772124 1.6336803 5.761007 2.233886 -1.5739956 -7.075252 -0.34811902 9.519543 -5.172595 5.8398113 4.7041407 0.9840742 1.1553669 5.6956587 1.0451556 -6.812077 3.1488423 5.680232 2.4817133 -3.919714 -7.0673704 1.3564153 5.0097218 -1.0451522 -1.0055329 0.51910263 6.201546 7.871458 -5.797181 -1.1678166 1.998925 -8.405707 1.7218959 10.052163 -4.9509554 -11.198171 1.9296993 -2.1417003 -1.5510267 2.896769 0.20579198 2.4491508 -8.187284 -0.47351968 -1.4622245 -5.4442425 -3.2165234 5.01082 -3.0445046 8.986434 2.9013853 -1.365339 -3.0453002 -1.3022844 -4.6772604 7.357003 -2.1184344 4.8267965 -3.956403 2.5718687 -2.5509734 -5.463285 -0.7266791 7.799144 -0.92570394 -1.925118 -1.0435175 5.64707 1.2812349 -5.318882 2.5095134 -3.386175 -1.0161058 9.04123 -3.4196942 -2.73815 -4.173599 -5.157279 -2.6283455 0.3695038 -0.15963817 -0.56730837 -1.9660056 2.341102 -8.966693 2.194839 3.1892946 0.08161543 1.8067532 1.175611 -2.609234 7.588076 3.1278257 -1.4714506 8.26779 3.6277957 4.270199 4.551101 3.162822 -2.3187277 4.129548 -1.5481185 -3.2835515 2.879131 -11.278621 -6.196271 -3.5172477 -7.2962475 1.2121974 8.109381 -3.297159 1.2877748 -3.9130769 -1.1095963 7.9480696 1.7343526 -2.3480883 -1.9149841 1.2083969 -1.6524999 -0.27451912 3.0644748 -0.57624626 1.0023332 -5.317945 -3.0698504 -0.61671937 0.018952465 -1.5894855 3.0067434 -1.0883379 -3.7638412 2.2367883 2.4350004 5.0014057 6.150414 -2.233566 -4.8856187 0.23089471 3.671775 -5.7268686 -0.16703895 -6.8499894 -2.3008995 -2.618869 -5.9269767 4.887242 -5.9118013 -1.154495 -3.573134 1.7923985 0.65185773 4.9430833 1.6507487 -0.040992036 2.6898713 6.6169577 11.533986 -5.3537498 4.1262875 4.068226 0.3907954 -0.1710052 -4.5300946 -7.006832 -2.9986515 5.917637 3.253893 -2.7748642 4.7598605 -1.4806231 3.2742262 -3.1078808 2.8064127 2.256129 4.169005 -2.5443738 2.1070373 -3.3374941 1.635969 1.9870602 -1.1105559 2.9322665	N-benzylquinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a benzylnitrilo group at position 4. It is a member of quinazolines, a secondary amino compound and a member of benzenes.
46926144	0.72898304 4.779582 -2.4587615 -5.0672264 -1.7458436 -7.697535 -4.9781017 3.7210896 -1.1936693 1.5700188 7.920602 -10.505138 1.3347788 8.456929 4.0628896 -1.7084535 5.27898 1.804429 -10.601482 2.356375 -4.3734727 -8.065369 1.1303995 -7.8939 1.5283728 1.6941231 0.23309246 9.646358 -4.1079435 -4.7833366 -1.4364733 -3.2886147 3.6930978 5.2142005 0.9078264 5.811059 -1.1330144 5.5645375 0.4339589 1.8637298 -2.112931 -3.1821828 -0.57777727 -8.721948 0.90334 -0.25060797 6.3437405 -3.4418404 1.0359191 5.803582 5.938645 0.45596454 3.9474983 6.7494326 -0.43462646 1.1066351 -5.8351245 -5.2457886 -1.5437193 -1.3750472 -3.2769833 -4.220017 -2.8458672 1.6453075 0.71424365 -0.4558952 2.5872002 3.5366993 -2.4958882 5.0798264 5.2264433 -1.1969035 -1.9281101 -0.98374397 -3.0359354 -5.615942 -6.3786654 8.824586 10.816958 8.526068 0.105990104 -5.7495365 -1.4688532 2.4281273 1.8227898 -1.8454136 -0.44856158 -1.424874 10.820341 -5.0039434 -0.6934603 -1.4536327 -1.370194 -1.4499648 0.2844392 4.0218263 2.336406 0.35563606 -4.102688 2.4658515 1.9355508 -8.437788 -9.566239 -2.3180895 1.9445537 0.32669026 -0.72754204 -2.4229271 2.080449 0.7735067 -4.2827744 -0.8917776 -2.6796584 -0.96211314 7.456579 -2.7236354 1.5340449 -1.3430386 4.4426336 9.15925 7.95207 -0.3398903 -6.062622 -2.847946 7.876626 -8.194461 6.787337 7.2684226 -2.4059994 3.7171607 6.235479 -0.97654015 -10.186848 -0.16821268 12.144864 6.264993 0.92557704 -2.7971702 8.350735 8.235382 -5.54364 -2.016087 -4.4987965 5.1786394 8.851752 -9.229967 -4.6139736 2.4736114 -6.7030044 1.9738405 7.2650833 -2.4910445 -16.51501 1.9937419 -3.964393 1.3033752 8.488849 2.3277092 0.25520083 -5.7446547 -4.8673816 1.6573075 -2.6528158 -4.693763 8.999994 -5.7686954 8.94834 5.371185 -3.5368745 -3.1097653 -0.97332126 2.9631882 5.716993 -2.9411564 -0.4017273 -0.6935337 5.88126 3.134591 -3.6103423 0.9369645 4.6864834 -2.011489 -9.144333 -3.799048 3.0635111 -2.4043605 -6.745472 5.463721 0.31541836 4.076914 3.2489305 4.3261433 0.6876672 1.7789354 -8.652933 -1.4016128 4.9523335 -1.6954176 -0.60968584 -1.6738982 0.08890155 -8.827134 2.9999466 3.5758483 -1.1676921 -0.86581373 0.2639109 -2.4618702 4.4466085 2.8553665 -2.2832355 7.5533113 2.0005798 -2.1075444 4.980466 -1.3280733 -1.3471978 2.4689014 1.3621069 -2.1306221 1.7918497 -4.6295223 -6.0379114 1.0290005 -9.82958 -1.5978594 6.019016 -5.142037 0.25309902 -5.811124 5.3044534 8.266543 2.3426683 -3.6587632 -1.9661791 0.17341256 -0.14255261 0.17376234 1.7493852 -2.3553367 0.18780176 -7.513537 -6.0158567 0.123797 2.1328046 -3.2545674 4.72893 1.6031483 -1.8815409 1.1025648 3.6012836 6.1248865 2.820919 1.4132019 -3.373947 -3.0543091 5.329108 -5.5187225 0.9613426 -7.6559086 2.3151636 -8.442201 -3.9999561 2.5145202 -5.900288 1.8392875 0.8664166 -0.33603647 2.7125762 2.4375093 2.3468447 -2.2923694 2.6653004 13.119534 8.193214 -0.16539538 4.066543 3.2296312 1.6549121 -3.2461336 -11.10319 -6.239801 -5.812691 4.3222265 8.349458 -5.90355 3.3028457 -0.4223829 7.89397 2.3961484 3.3659847 2.1691196 7.219413 -2.5698774 3.4654562 -7.3962607 5.182588 -0.9741372 4.337147 6.603171	Norsolorinate anthrone(2-) is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid anthrone. It is a conjugate base of a norsolorinic acid anthrone.
3382775	1.5900548 4.7065287 -2.308091 -1.8946279 1.3244743 -1.0979395 -5.0838475 2.1273768 -4.631863 3.1668367 4.0551724 -4.251171 1.4243004 4.1798224 1.619575 -1.3653321 2.7443929 0.59755284 -4.186317 2.5811756 -4.130779 -0.568467 -3.7524154 -3.537074 -0.7541001 1.0850146 -0.29331562 5.0818963 -0.9351548 -2.643379 0.38502195 -0.69124824 2.3295338 3.2312458 2.5201566 1.6103684 1.134854 1.3091263 1.2882223 -0.41733664 -3.272637 0.44596547 3.6052477 -1.5468947 -2.1099596 -1.0703197 5.070368 -2.642337 -3.056777 2.1860614 3.989474 0.01474192 1.6197228 1.2199897 -1.1029313 0.56519234 -0.61538064 -1.6736615 -3.2752478 -0.72574705 1.2596264 -0.78647697 -0.5990994 0.75122863 -0.42018044 2.023441 -0.6387871 1.7478075 -1.0675098 0.8054616 -0.15954618 1.838208 -1.473449 -1.1234633 -0.055162773 -0.28313506 -0.907398 4.997119 4.556206 4.083716 -0.80631244 -3.3610542 -0.12418742 2.7653377 0.9203549 -2.3612201 0.64740825 -1.8352431 6.9093986 -2.7246373 -0.32131776 -3.7426367 -1.3663383 0.80848104 -0.59063494 2.3150146 -0.5845752 -1.9980406 -4.6992283 0.31768045 -0.021892205 -3.7281156 -4.3264112 -1.2983325 3.6362429 0.41001144 0.28710836 -2.6662 0.28009808 2.5527089 -3.4859285 -1.6322951 -1.3608358 -0.5221405 5.2092195 -2.4457006 3.1858459 -0.55056477 1.3984039 4.9104166 0.24478963 -0.9379629 -4.358372 -0.73499876 4.91511 -4.021535 4.834869 3.2900863 0.55466014 3.2865303 4.1002603 1.3727316 -5.9518013 3.0879712 4.3629403 0.7972174 -0.40258506 -1.7285947 2.7550507 2.8124313 -0.2383007 -0.5608343 1.5037172 3.8685226 3.1323414 -2.290013 -2.754295 4.3893657 -4.028697 1.9875652 3.6253827 -2.0752778 -5.6421275 0.3898359 -2.619309 -1.0964854 3.347856 0.69760925 0.8702545 -4.3070507 -0.6573105 -1.9099711 -5.0679007 -2.3372958 2.3856478 -3.6629698 5.931007 3.2009077 -0.5319501 -2.1485364 -2.4645898 -2.3305776 4.2584295 -0.98608583 1.7737565 -1.3863151 0.5721928 -0.23005609 -2.9676065 0.16094288 4.413982 -1.0977244 -1.928624 -1.0774115 3.974053 0.46130264 -1.9736172 0.78787476 -0.71114993 0.8556542 6.0230966 0.41723555 0.97110355 -1.9140708 -4.281854 0.35766298 1.0897481 -0.580964 0.8742315 -0.6713345 1.5373714 -5.3638134 2.1678479 2.465255 1.2507749 1.6703881 0.935191 -1.3591688 3.0811737 3.450433 -1.3195553 4.5622864 1.8781623 1.5234863 4.2371454 1.1484458 -1.4967542 0.76803356 -1.0529536 -0.4665792 3.7988973 -7.4205637 -4.376528 -1.8616714 -4.2674212 -0.33013776 3.396605 -3.5241265 0.054588526 -1.1825347 -1.8536819 3.6358814 1.2990086 -0.66468334 -0.41311255 2.3845305 -0.17192236 0.46868753 3.1078472 -0.7846139 0.21985176 -4.4368696 -2.6078799 0.62025267 -3.3108506 -1.9008907 3.4040663 0.3052107 -2.1321657 2.0723157 2.1311188 3.4887583 4.806637 1.4299276 -2.7596853 1.577488 3.166109 -4.2111564 0.19764814 -5.433425 -2.2367802 -0.30870643 -4.0248895 2.7664819 -4.697426 -2.1187923 -0.59311616 0.9369315 2.9537108 4.6071386 0.010543971 1.4696552 0.64625543 4.152364 6.501485 -5.2591047 1.855364 1.5128431 -0.9168526 -1.4509202 -4.123881 -5.95904 -2.6612236 3.8949618 3.0218725 -4.021881 0.6054274 -0.57988816 2.4324493 -0.8021559 2.0066242 -0.21914035 3.092768 -0.86787826 0.9703608 -3.3794205 1.8121428 0.16393287 -2.091479 1.8650577	6-[(4-aminobenzyl)amino]-2,3,4,5-tetrahydropyridinium is a carboxamidinium ion consisting of 2,3,4,5-tetrahydropyridinium having a (4-aminobenzyl)amino group at the 2-position. It has a role as an epitope.
67128924	-3.7894852 4.7321625 0.38836935 -2.7729461 0.6382138 -17.418076 -3.6283834 2.7641337 7.0545783 2.1855674 8.069683 -12.085025 -4.4011607 16.261536 11.230747 -0.25260937 9.895215 -3.8883224 -24.023506 10.04279 -5.977185 -14.243789 -3.0747583 -8.132614 -0.62023294 0.351358 0.3338285 10.988381 -2.3659654 -3.7558944 0.17125446 -1.1260263 6.754513 7.5247674 8.439705 4.030545 -2.13496 6.2426248 3.145781 -2.616758 -5.8087463 1.6072631 -3.2506685 -8.198571 3.2314086 -0.9466758 8.327585 -1.5244952 3.4431646 18.068497 8.515197 -0.8607786 6.552086 4.9758387 4.0256267 4.114689 -9.668624 -0.2279095 -3.9617298 -2.9152088 -2.66135 -7.06304 -1.7038093 2.8403358 -2.7603946 -2.2832713 3.1315842 4.912486 -3.2054105 2.648653 5.5856714 -1.2656051 -3.8221147 3.0331962 -3.2107944 -8.789174 -13.66537 17.372505 8.758799 8.516618 -1.9414222 -8.829952 -2.779041 0.87544394 3.6180422 -1.2467046 2.5584016 -1.7360029 13.926058 -6.5941234 -1.5477215 -8.306617 -1.6705334 0.13063192 2.7692883 -1.0876665 5.5331836 2.371996 -5.719946 -0.47457173 4.360665 -9.618692 -14.680878 -2.090193 10.5868 3.4144459 -0.88808197 -2.2672627 3.916754 -2.4584408 -8.791889 2.0855875 0.5564537 -0.7707299 14.333116 -8.971354 -2.3770669 -1.5425273 7.7685266 12.666271 10.010649 2.067288 -11.588826 -5.372228 10.641178 -14.275258 11.142316 8.75962 -12.592395 5.172977 1.5443964 3.253119 -12.972501 5.360348 21.448896 9.057292 0.6124608 -6.476899 10.914972 14.870033 -7.957502 -3.3024194 -0.6539905 8.295166 20.130157 -9.513253 -5.1891165 6.343972 -11.787611 1.2254899 13.804143 -1.5308656 -20.605804 4.461186 -5.6175466 7.360379 14.890822 5.500837 6.677879 -10.428353 -10.100661 1.6842113 -4.5072513 -4.6479287 13.379353 -4.9609404 24.188086 7.226893 -4.661938 -5.7224383 2.5631182 7.524589 10.824979 -5.20517 0.12488751 0.9711126 9.237234 5.6178756 -5.107436 4.618544 -1.3147254 -2.5711033 -14.92014 -4.19293 4.970494 -5.173175 -3.7436028 0.490075 0.64320755 1.789223 8.395873 1.5390475 2.0846884 4.6776133 -8.511856 3.2951288 4.907221 -2.3558471 -1.8791516 -2.551986 2.9127662 -9.296116 5.6876135 8.549888 0.093609005 -2.1421313 -3.3956792 -1.9624424 4.2733293 5.302016 -1.5638262 5.763798 -4.2746825 -2.336319 2.0467908 3.6502702 -1.9051235 5.5689726 0.44979376 -7.6979594 0.42196345 -8.979201 -5.2118173 2.3900118 -6.849422 -6.772371 4.5012436 -2.6559842 4.3859367 -5.305975 5.000906 9.759341 4.201846 -0.49271435 -7.2235155 -0.4648011 2.337134 1.114358 -5.7707777 -6.262553 -0.77912223 -8.362584 -6.6106577 -0.3210382 7.4490085 -0.24310592 3.6894426 -3.6867414 -2.8611574 1.4372536 2.4581718 8.098575 0.59513795 3.7119431 -0.76039404 2.3193715 2.6476119 -13.593313 -0.65562445 -4.8418036 -3.25953 -9.356254 -3.8357322 5.3991895 -7.8019814 -1.322165 3.3632605 2.5153582 4.5842 5.365919 5.968361 -2.5342174 -0.8978227 13.382263 16.11874 5.300403 5.0675635 2.5881357 5.6360173 0.53778166 -9.121448 -8.491102 -5.0265055 5.3976603 11.3448515 -10.421212 0.7390695 -2.0912242 13.823444 4.6250772 1.602599 -1.4809341 14.834867 -1.9977455 4.4312115 -10.915264 2.8553464 -5.1567802 6.663513 4.6643324	Myricetin 3'-O-alpha-D-glucopyranoside is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 3'. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from an alpha-D-glucose.
6342	-0.22820407 -0.25408846 -0.5826777 0.59281385 -0.76982915 0.7782912 -1.0995063 -0.7629571 0.07253824 0.32008317 0.12834941 -0.07343312 0.7314281 0.06615424 -0.54800904 -0.94089407 1.1077988 0.34964472 -2.3900807 0.72333026 0.9806111 0.6842024 -0.50371873 -0.6253827 -0.90545154 -0.12537286 -0.4877464 0.85798687 -0.045359924 -1.7521036 0.28020188 0.03609827 -0.26633385 1.2776777 1.8701416 -0.83057064 0.1266455 0.4488756 1.110501 -1.4596721 0.02515988 -0.16826904 -0.36168236 -0.6752463 -1.0513157 -0.38866395 0.6238445 -0.19362678 -0.16704565 -0.3259757 1.4028592 0.38313964 0.13824596 0.7303633 -0.9236553 -0.004083261 0.3309778 -0.48510766 -0.03863367 -0.8816524 -0.5664951 -0.48796976 0.22325766 1.5299444 -0.10689984 0.5774718 0.58567154 -0.29840785 -0.42374784 0.83354074 0.16498178 0.7770789 -1.1284726 -0.30085725 -1.8382471 0.67433953 -0.61893135 -0.04276833 0.52621686 1.3765268 0.05048065 0.15497945 -0.6193436 2.7410607 -0.8415717 -0.67637116 0.5956794 -0.56998765 1.2648038 0.30662522 -0.61477625 -1.6139745 -0.47469303 -0.02107767 0.58213025 0.09762273 0.8413582 -0.4664401 -0.027288243 0.6293428 1.2765987 0.26220092 0.3231833 0.36329085 -1.0477391 0.83880186 0.8728712 0.29445258 -0.7303832 1.0475001 -0.17237931 0.075056024 -0.38910156 -1.2346303 0.025110498 0.33970088 -0.14626977 0.7399627 0.23219472 0.7118135 0.27827618 -1.1898729 0.6346222 0.25241455 0.2376108 -0.47119197 1.1475279 0.3052637 0.33503875 0.826366 0.48875606 -1.338238 -0.7769592 0.17920329 0.39255187 -0.41481075 -0.15190001 -0.28892657 0.5391376 0.45574537 -0.03920965 0.57390857 1.5109535 -0.26806733 0.7645023 -0.94575185 -1.9619404 1.0104136 -1.1833268 -0.34033558 -0.2599163 -0.76087385 0.15493158 0.65999424 0.59397995 0.3319164 -0.8466636 0.9282593 -0.5084957 0.5708615 0.17652282 -0.04368664 0.32820043 0.665137 -0.051962882 -0.9760313 1.3914821 1.1251398 0.07070084 -0.35836452 -0.7365681 0.7087469 0.7261254 -0.9307245 0.72771925 -0.84216505 1.0948763 -0.45806125 -1.2668941 -0.8177373 0.24657176 0.26474348 0.91757864 -0.31975612 0.0031931847 0.49864262 -1.347327 0.4028684 0.52492476 0.3106959 1.6843626 0.47677547 -0.93855006 -0.56255823 0.4354446 -0.4254493 0.041231915 0.5410421 1.7316113 -0.01729212 0.9568657 0.14239964 0.7153729 -0.273122 -0.024045743 -0.6645046 -0.57970256 -0.2797359 0.18684149 -0.50811476 -0.25631315 1.3672664 0.24835083 -0.19854571 1.4202875 0.9178557 -0.63596857 1.8698589 0.84427816 0.93734396 0.8056459 -0.37878883 0.0022386461 -0.72443223 -0.43210036 1.1964166 -0.47094765 -0.7655474 0.17067206 1.2481747 0.018368274 1.6099801 -0.5520681 0.2465797 -0.27894437 0.41032788 -0.5057032 0.33098152 -0.26987213 -0.48522323 1.0378178 -1.2636051 0.30109167 0.041480184 -0.5378593 0.03092289 0.8133372 -0.7142799 -1.2163534 0.2969485 -0.34166756 0.06895695 2.0838635 0.5367043 0.33521748 0.31026047 0.46588242 -1.3152356 0.4059543 -0.7939428 -0.68268186 0.43520206 -0.9183425 -1.0582951 0.5372846 -0.6068758 1.2648644 0.50665116 0.86309505 -0.9078558 0.16015613 -0.43500265 0.34915096 2.4216373 1.5216755 -0.8169689 0.34770995 2.0244014 0.09987752 -0.72335684 -1.1886593 -1.2720059 -2.1430702 0.13522512 0.7361486 0.3961205 -0.5966629 -0.7175114 0.07867313 0.59705716 1.0187372 0.91839254 1.1758231 -0.36316514 0.22896087 -1.2028201 -0.37317783 1.1679527 0.9829617 0.58722645	Acetonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound.
9543767	5.237328 10.877459 4.8596263 -13.645197 0.84006774 -9.849575 -8.1955185 8.129038 -12.525987 8.711578 15.541614 -13.555248 4.768663 -4.635429 -1.9999135 -7.2569876 2.024796 12.177837 -18.878113 -0.060666107 -6.7467804 -3.9571705 2.1481957 -22.023184 -5.797948 12.024353 1.3493329 17.905823 -10.911388 -10.697801 2.061813 -10.729826 -4.8700333 9.3897505 17.331686 11.638064 -7.3684773 24.236973 -2.2617588 12.710104 -2.19863 -17.384043 -2.5128303 -5.7879114 -18.30822 1.0548751 -3.9871264 7.0798593 -3.317644 12.243949 14.870766 8.844058 12.061808 10.497236 7.9408073 -13.48362 1.5351865 -1.461433 0.24678913 -6.449742 -2.8963225 -20.064192 0.6406801 24.20458 9.569085 2.1709194 0.87119013 -2.3206396 9.142845 -7.882325 1.5013635 -3.0213816 -9.012588 9.446604 -4.271835 2.5430923 -4.13441 13.947304 4.81144 3.9694295 -11.873541 -1.5979855 1.8306128 15.719143 4.936345 -0.28745276 4.5788307 5.3840113 23.360645 -14.072411 5.559373 10.091688 12.503972 -3.056698 -0.33873078 -2.4345355 3.036058 0.08447438 9.354689 11.845681 10.0185 6.735189 -10.013782 -1.9228294 -17.812458 10.055402 2.4568524 1.8430899 7.2660804 16.778355 -8.361674 7.856882 -17.530504 -5.3450575 0.9284875 1.361852 -8.039233 9.968686 12.332751 17.0935 23.803133 4.999045 -6.3359957 -1.0795158 11.122041 -31.441435 15.470272 23.148699 -0.25660533 15.7550535 21.199167 -13.723698 -8.13163 8.449692 15.387932 -5.394341 7.629135 4.9296803 24.934874 3.2689471 -11.953138 1.5583612 1.8585796 8.493288 20.51792 -29.917793 -8.935916 20.846603 -16.112118 1.752385 3.9524577 -0.44662163 -15.13103 4.948376 -8.681913 6.391802 8.714585 19.680607 29.591923 -3.727978 -21.068905 5.9761486 -8.684639 -13.3415 15.677318 2.175926 10.499602 18.807201 -9.534828 14.457391 7.2869883 15.968177 -2.9521172 4.027081 -4.0627456 0.47432816 25.844982 9.088124 -21.553198 -20.49055 1.899038 3.2566035 -9.253199 2.6464224 13.775263 7.558354 -4.733144 0.7999869 9.921592 15.833294 3.8564048 24.584482 -2.7027678 -1.4513484 1.0636144 4.3131647 6.3830853 12.61296 10.340126 4.5935707 -9.956214 -0.18058613 6.3612804 5.3858976 5.177651 -13.118938 1.7140493 -2.068627 1.4213558 0.8549014 -9.334485 0.24763346 11.686057 -18.411802 2.105934 -3.1823235 -8.4775 -7.2292137 17.183903 -7.1879044 -7.1973124 14.910384 -11.633714 9.923535 -34.666737 6.8971844 -11.876296 0.27518702 -12.014718 12.597561 5.0890293 4.333952 -8.385167 -11.159441 3.442832 2.0070837 22.993553 -1.2712749 -11.956022 -2.4826598 -2.891876 -4.6234245 6.1249485 -4.963417 4.3151603 7.35674 2.1908002 -2.8606873 -7.7530985 18.49751 13.590278 -0.82901263 -3.1422539 1.9965743 5.7832184 -7.9223623 14.265015 -12.566789 -14.060948 -8.561818 5.247185 -11.177208 -2.0704348 -8.54788 10.282089 0.5606323 3.9368665 -10.804737 15.409939 -6.5085053 -10.271019 -6.568093 2.04906 5.2303734 0.8225309 24.599228 -6.7630525 -6.273478 15.102106 -8.335248 -11.361295 2.6442146 -6.870973 -2.2658956 16.36401 11.283686 3.7962518 -6.656681 12.858494 12.024809 14.506293 4.5758877 12.380489 -1.2847687 8.829964 -11.409693 9.238361 -0.62481797 5.887183 8.675151	1-stearoyl-2-(8Z,11Z,14Z-icosa-8,11,14-trienoyl)-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 8Z,11Z,14Z-icosa-8,11,14-trienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
45266785	-0.17440888 2.208786 0.3345822 -0.3972462 -1.21423 -5.8300066 -1.0109606 -1.6356897 4.266089 1.7701902 -0.0038915873 -1.7241113 -3.2785301 4.925662 1.9079874 1.300678 2.9026525 -2.4648728 -8.32617 4.515197 -1.6535504 -5.051805 -3.451997 -1.2163357 -4.397993 0.21197182 -0.23059776 3.7925777 1.2329935 -1.2073948 2.3163188 -0.5814009 1.6878684 4.135072 6.708336 -0.29838958 -1.6530328 2.7404985 -0.72114146 -0.9616518 -4.7189784 2.2519794 -0.00036650896 0.48110402 0.059049636 -1.3565207 1.111339 0.7583643 -0.8062358 7.2965145 2.5853486 -2.517283 2.9031618 -0.08516085 4.010464 1.2617583 -1.2045813 3.732749 -1.5528445 -0.6390825 1.4696146 -3.4860551 -0.22551621 3.5609577 -1.5801702 -2.0978649 1.4110059 1.973164 0.19429268 -3.439865 -0.74992764 1.4423621 -2.7424395 1.5942366 1.4308906 -2.4580753 -5.7473454 5.091709 0.28540608 1.1294551 -3.4261339 -2.985735 -1.3368168 0.9707534 1.2350215 -1.7476104 2.286754 -0.89422023 3.6012037 -1.6776955 -0.43619972 -0.5843402 0.22162253 0.5717255 -1.1683207 -0.36613503 2.4935193 0.89415395 0.5839149 -2.3688145 3.021046 -1.2529296 -4.3563485 -0.92912126 4.5434914 2.246677 -0.69531024 -1.0494815 -0.030454215 1.8010087 -2.608837 1.0755497 1.4165788 -0.50368005 6.5314474 -3.6017916 -1.3123856 2.2327416 4.1013074 1.3810153 2.9361048 0.96768403 -3.5219302 -1.7256495 2.236405 -7.0941706 4.594355 2.6956692 -5.6070757 2.8069937 -1.0080205 1.5483918 -4.8553553 4.2991953 6.925554 1.7911214 2.9023697 -0.60364217 4.640801 5.234477 -2.2116454 0.37680066 0.33922645 0.37558872 5.793613 -2.3216925 -2.930449 5.204758 -4.2135305 0.7690284 2.4663124 1.342317 -2.9352415 1.4211233 -0.19476193 2.457445 6.1147723 2.8811402 6.0401115 -2.3814075 -6.6601696 -0.057153843 -2.1646717 -0.42803314 1.2356136 -1.1020652 9.267918 3.2343512 -3.959794 -0.8219262 3.5652397 4.383799 2.563002 -0.51132363 -0.9788786 0.3312687 3.7333603 4.061673 -1.5502042 0.2863748 -3.560523 0.40314028 -4.070554 0.08005147 1.0543346 -1.3651193 2.081123 -2.8326492 0.7542809 -0.29424438 2.0187418 1.4884694 1.4006782 1.5979872 0.37139955 2.804731 1.174959 0.039983332 1.2236705 0.5345619 0.5826051 0.7102644 2.2753308 4.9994435 2.088893 0.098693095 -0.31206506 0.534378 0.2574417 3.008506 0.80988795 -1.1411597 -3.1806827 -1.5844309 -1.8819137 2.9132216 0.36552304 0.51745 0.7748072 -2.3505073 0.41973767 -1.9249105 -0.5219415 3.294688 -0.6873868 -3.33912 -2.6015928 1.17124 1.4440676 -0.20188406 1.3083978 0.6111022 0.88238764 1.3817345 -0.57226074 0.7058342 2.8329988 0.5798328 -4.06904 -2.1919434 -1.8766911 -1.115342 -1.2786372 0.49020994 3.0411186 0.9017464 0.5566352 -1.1638452 -0.77600676 -1.820137 0.91322225 0.7957388 -1.9757781 2.1543121 1.9963522 3.249329 0.3963883 -5.004262 -1.7547406 1.7241831 -3.5649903 -1.1210313 0.1548529 0.31448358 0.22921458 -1.5878521 1.7170718 0.80187404 2.5645134 0.50650644 0.5567947 -0.68045866 -0.059361093 0.2833832 5.41105 3.725552 0.5422892 -2.0850282 1.2915189 2.2695615 -0.49264535 -1.3323231 -0.10567999 1.260191 2.6404104 -3.7504513 -2.3847315 -2.0423677 3.445306 0.8630384 0.6942687 -2.6201463 7.160337 -1.2347457 0.6878559 -5.684365 -0.8467978 -2.1762087 2.1348968 2.153216	Methyl L-xylopyranoside is the methyl glycoside of L-xylopyranose. It is a methyl glycoside and a monosaccharide derivative. It derives from a L-xylopyranose.
135398640	-0.21284492 9.979615 0.25019783 0.038483083 3.1703594 -13.631695 -2.5481036 6.48612 7.2314105 3.0147285 4.0674033 -8.863921 -3.1003683 10.5972595 3.431953 -1.4127334 2.684436 -0.8713929 -17.962112 7.6349607 -7.7734375 -7.581179 -10.856567 -3.6418498 -7.4174247 0.9576319 -1.9576994 5.274061 -0.2279534 -5.9469295 1.3383555 1.3173044 3.701889 3.486144 10.6389675 0.8823064 1.4347731 5.866004 2.0007236 -2.785409 -5.5435667 1.7793299 -2.539056 -2.0199409 -6.5198445 0.07702522 3.166034 1.5566912 0.33649155 5.1238093 7.977113 -2.255919 5.210774 4.751056 7.6057262 -3.2832432 -1.6177176 -1.789802 -5.555835 -4.0661774 0.4129585 -3.7203968 4.1856813 4.338838 -4.8825216 0.6007907 0.5460129 2.63786 1.2085325 -0.05577863 0.10388066 2.5710845 -7.0554247 1.609798 -0.5338676 0.59893084 -8.4654455 6.810918 1.9075961 3.9734907 -1.6393293 -4.5051403 1.178213 4.310324 -1.3787419 0.14878573 8.789358 2.1685164 5.392246 -5.8743796 -2.7434494 -2.0846233 1.992583 -0.76751 -2.8553824 -0.4786714 5.3603964 0.20318177 -0.48699313 -1.8953106 1.5774106 1.545402 -9.297886 -0.2590809 5.3271976 -2.1320214 4.0889416 -0.13134696 1.7918206 7.405965 -4.920932 -1.5266657 -0.81599784 -2.0900424 9.172586 -3.9435637 0.12733927 0.7424825 9.307644 5.849161 8.052212 -0.46503776 -14.499417 -0.8802926 6.313285 -8.630374 13.885033 5.451404 -1.981255 7.7108397 3.6873806 2.3089783 -9.229348 8.867435 16.811659 2.6438842 6.3946104 -2.4516966 10.8951 11.284601 0.43603623 -1.9211688 3.361506 6.6814933 13.527464 -5.338344 -3.890538 11.925566 -10.9339485 1.5965703 9.023053 1.5448253 -14.856056 -0.093744695 -2.1242063 2.3397295 11.944058 6.8012395 9.4936695 -5.833197 -5.1609583 0.64194804 -11.837447 -2.6982093 3.1888106 -8.1775 17.852566 3.8030925 -4.549507 -2.4775271 2.6076572 1.4978688 8.803461 -5.4126453 1.7386037 -1.651117 6.0631905 1.8402226 3.526989 3.2516472 -1.8905114 -0.2625221 -2.0785813 -2.9916098 7.504227 -3.7880504 0.1833006 -2.6452792 -0.7757914 -4.4610505 9.976976 2.1920733 1.1030732 -0.9929401 -3.272188 4.196892 -0.4215148 -3.6987607 -2.8016398 -1.3128593 0.3320333 -5.526618 5.9253983 6.98781 2.6725554 3.6063144 1.3031182 -4.0115724 5.0452223 7.296267 4.0188947 3.0471032 -1.4577398 4.522027 0.46102014 6.4774647 0.6096803 4.7776585 2.438335 -3.3255997 -2.2576268 -10.479253 -3.2342873 1.9751626 -4.856075 -7.380037 -2.9553826 -3.4054794 3.2121239 -3.992177 -1.8467262 4.2751365 0.36316413 0.99092215 -2.3770306 -0.3898896 6.8523693 -0.25474504 -1.6354758 -2.9111068 0.12739155 -5.5207305 -5.1393576 -1.0369656 5.827861 -0.7590458 0.8588204 -3.5088816 -1.1431873 -2.3815796 5.300598 4.4985704 1.2652327 1.025221 -0.014088124 6.144491 -0.73708767 -12.201559 -3.7853901 -0.9241682 -4.304362 -3.031078 -1.3586227 2.8050983 -0.39551726 -2.4832735 3.525352 1.0141847 1.0313808 -0.5055693 1.5982295 3.6009092 3.5268679 -1.6034017 11.106863 4.0401344 2.5677745 -5.652233 0.098451555 1.2018318 2.3857346 -5.469475 -2.9366863 0.3526581 4.4053493 -8.050281 -1.5233599 -4.559933 4.333627 -2.5357614 2.697885 -2.5337205 8.103563 -3.5195138 1.2900043 -5.159443 -2.7368202 0.6373641 1.905726 3.40732	IMP is a purine ribonucleoside 5'-monophosphate having hypoxanthine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and an inosine phosphate. It is a conjugate acid of an IMP(2-).
196427	-1.592762 10.592127 -6.842465 -9.145424 -3.4490068 -13.238319 -3.6120903 11.517834 -0.8645584 5.749235 3.2932582 -22.737848 1.6652405 16.379074 4.553451 -12.813222 16.104607 0.22994557 -23.345623 7.63035 -8.763436 -16.5025 -3.6741004 -19.896555 -5.567586 7.8771186 3.6682067 19.278234 -10.578317 -16.23056 -10.460386 -1.9135067 10.047295 18.312944 5.938367 12.867239 -3.089117 19.534956 0.49976677 10.639207 -7.5144124 2.6476784 2.6144168 -14.648884 -15.835775 2.3889134 6.731483 -0.99069846 -0.34232736 11.528833 8.012331 -0.3612511 9.745215 19.384684 5.625855 5.503298 -3.139761 -6.8104467 -4.5968175 -4.276699 5.4265394 -10.927538 1.0215111 15.49921 -8.99561 -3.6012428 3.620463 10.794325 6.2046885 -0.16577011 7.8589954 7.549774 -16.406706 -4.0687957 -2.6363723 -8.839161 -8.996639 11.264498 12.274019 15.343626 0.04460536 -16.739422 -0.70662606 9.117906 2.6519837 -1.2819496 -3.3646817 9.75869 8.190214 -10.165983 -6.4636927 4.448452 5.996779 2.1258216 1.6076031 5.2631307 1.5192045 -3.2055993 -10.029762 -1.1090267 2.1070693 -15.4822645 -19.401407 -9.107896 0.03628485 4.338413 -0.26888272 -8.267331 -0.8404053 14.110106 -4.9336934 0.35261765 -16.091475 -8.409592 8.635624 -10.079795 12.994007 0.9013083 3.8128388 23.44742 11.449968 -1.483328 -16.622128 -8.361616 10.891806 -17.626667 20.028439 10.082966 -4.8178864 11.96387 15.014129 -5.9322023 -20.082119 4.570765 27.327536 7.50759 -0.26168016 3.9040449 34.61228 16.918983 -15.309665 -4.4998603 -2.5581164 16.077713 19.041956 -25.395817 -11.792219 9.356531 -17.79762 10.02227 7.761132 -2.5822306 -35.55974 0.19939378 -5.50929 1.9550846 22.696177 15.926221 20.526125 -16.455078 -19.260424 5.781464 -7.4756217 -16.438078 4.447139 -13.650061 23.915274 11.427588 -7.515539 4.3855577 -1.2279646 3.1150656 13.578795 0.31509012 0.61073387 -5.339772 18.440273 10.872842 -6.3706694 -3.5191326 15.508506 -8.417724 -15.217347 -2.2787724 21.437824 -0.74559903 -19.607815 9.754002 6.6465178 6.570628 28.151516 13.75713 0.8736768 -5.566811 -7.678903 4.783141 12.307815 1.7882142 4.6086817 -7.9494104 -11.964115 -8.30934 6.102121 13.932416 -10.541643 -2.9582264 7.170459 -1.6704952 12.5066185 8.720727 -1.5713406 19.751446 6.656086 -10.268481 22.708584 -2.4956632 -10.704332 -4.1196165 9.69452 -0.19627744 0.5961645 -5.094088 -19.831308 11.438641 -26.664186 -1.0617537 4.0174007 -0.11329973 -0.56240165 -5.142045 3.5022945 8.899373 -5.117718 -17.134941 -1.9067171 5.2752457 18.56868 -1.5029463 -1.3875035 -4.23653 7.7298713 -4.17023 -12.736669 3.2172012 -1.0772862 -14.729714 7.4410844 5.608238 -4.928237 0.6742209 20.59658 7.01085 -9.097998 4.503663 -6.619521 2.7814832 20.91929 -13.236776 -1.5832785 -18.274471 2.5234163 -19.926308 -11.668411 8.427186 -13.910281 7.9775295 4.6719737 -6.2987833 6.4271135 -7.2809525 -6.1312733 7.1008916 14.869586 21.810078 16.520872 1.0002315 -1.8438038 2.428932 -8.929002 -10.413218 -17.73426 -5.1237545 0.45427957 -1.2894508 8.40888 -9.319673 0.8562728 -0.69789857 21.288544 -6.4896774 17.24605 -4.7890596 21.379412 -5.307688 -1.231811 -15.603988 6.6402173 0.7244486 15.9590845 14.114292	Sirohydrochlorin is a member of isobacteriochlorins. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a sirohydrochlorin(8-).
20497	-1.1256658 2.525476 0.83922565 -2.0502272 -2.0897498 -3.3805 -1.0060388 0.11008191 -0.5326995 0.23755658 1.6619574 -3.0918221 -1.0686481 0.9933228 -0.20878027 -0.04681592 -0.6310645 -1.3853889 -4.61697 1.6962618 -2.6670697 -2.5374718 -1.296486 -2.1587684 -1.5722605 0.6756827 0.6455184 1.5156298 -0.5136978 -2.1298916 1.2707083 -1.9198823 -1.1713982 1.9812677 2.8886466 2.2254162 -1.2491908 1.780989 -1.2307506 1.0584888 -1.0797341 -0.5639081 -1.1985716 -1.164272 -1.6011899 0.3492341 0.39363742 1.7917897 -0.53969896 3.468746 2.2131674 0.44598663 0.92592835 1.1283314 1.0662423 0.24752873 2.095738 1.7489966 -0.7492721 -1.887095 -0.2410751 -2.9590518 2.5164428 2.8766446 -1.0410819 -0.10016447 2.348712 0.76455736 -1.362148 0.3410206 -0.037270963 2.6475458 -1.5308138 -0.47995037 -1.1326705 -0.18224366 -1.7385439 1.5623693 0.5217067 1.2082529 -1.8482952 -0.7443452 -0.12600127 1.4056994 1.5777165 -1.9428567 1.8048007 1.0948406 3.8853667 -0.3232153 -0.59345424 -2.0639577 -0.30952987 0.3597964 0.84844863 2.4988549 -0.13349365 1.5466588 -1.3440884 0.26480806 1.6138784 -0.31626552 -1.817597 -1.6826761 0.8549044 -1.3334076 -2.2431126 2.7450397 -0.16858646 0.34689686 -0.8928144 -2.3024602 -1.6747019 -0.87810624 1.6726404 -1.0552462 -1.7843924 1.777898 1.1286453 1.9120679 0.67866826 1.6477071 -2.6439085 0.5290194 0.39027053 -1.5470017 2.317145 3.065031 -1.676019 0.403925 1.5947173 1.0789206 -2.205809 1.0535183 3.0602427 -0.6876965 -0.7673254 0.35884395 4.723288 0.2832013 -1.8661326 -0.38029078 -0.21726206 1.7603072 3.1753464 -3.672835 -0.53002214 1.6313546 -1.1573822 0.46319723 0.1604599 -0.10826257 -4.0029755 1.7028338 0.6924137 -0.036115557 1.9301647 2.1970866 2.869762 -1.5944102 -1.6411397 -0.012889341 -0.57892966 -1.678202 0.8497303 0.15950862 3.843807 0.10719834 -0.32354435 1.5538509 -0.14537814 3.1137574 0.9080417 -0.84597653 -1.9436855 0.17829388 3.3909855 3.7104108 -1.9839318 -2.927527 -1.1794581 -0.83976793 -2.5986457 1.5496147 1.6985389 -0.016971245 0.5343754 0.51322925 1.5013131 1.637517 1.237726 2.1295912 -0.05214455 -1.0590807 1.1245077 0.60757154 1.5153353 1.0190252 0.07307421 -0.1850771 0.83998525 1.2290739 1.4278119 1.5609945 1.2773653 -0.55532104 -0.31248957 -0.26958838 0.60529304 0.5356622 2.3460364 -0.59815776 -0.5493321 0.69072473 -0.74167204 1.8858922 -1.082793 0.66445917 1.7719424 -1.1034572 -0.49540263 -0.17844552 0.3899258 1.9238746 -2.474015 -0.5840913 -1.2405013 1.7223535 -1.5125611 1.6661139 0.6723263 1.1012753 -0.8340135 -0.059012294 1.9821887 -1.6308417 0.7621622 0.4185155 -2.4018185 -1.2868335 -0.853472 -0.10043773 0.7380127 -0.7356728 3.2858627 0.63498425 -1.6514333 -0.91505665 -1.1270572 0.6210361 2.2482924 0.75992185 -0.017233439 1.6969616 0.5981602 -1.4368387 0.9161354 -1.1248479 -0.6904308 1.18891 0.24792977 -1.3938545 -0.09298698 0.5832428 0.34477675 0.92343533 1.6684307 0.31043202 2.2422762 -1.6870359 1.3649102 -0.43452436 -2.1424513 -0.7391856 3.4259512 2.768698 -0.21077597 -1.2780778 0.29941902 0.1344148 -0.7896969 1.0734074 0.3850667 1.0980002 3.1954336 -0.7213413 -1.4846368 0.9197345 2.6241148 0.6152198 1.9598184 -0.7039373 3.366012 -3.2810225 -0.868667 -3.776361 -1.9857001 -0.29834408 1.2503182 1.1468245	1,2,3-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 3. It derives from a butane.
216322	-0.95285136 12.836889 -5.7123427 -7.121443 1.5392483 -10.505984 -13.249879 7.5674653 -8.55385 2.7825084 7.7759795 -8.904305 2.506655 13.05631 5.273969 -4.9489956 6.114005 3.7842674 -12.380966 8.036475 -8.390842 -0.6445588 -1.3584958 -12.096086 1.1130444 -2.6656394 -1.3112832 12.36441 -4.2787957 -9.066848 -3.1740215 -1.5294662 5.3407116 6.07418 -0.54815096 9.334618 6.7091856 3.8182213 -0.5095546 0.7455075 -4.2757063 5.378348 5.2763515 -7.225527 -4.6545634 -4.5819626 14.09491 -7.490109 -2.1655622 3.2712896 12.226647 -0.2665196 4.103523 5.2881536 -5.607106 -3.2850952 -4.450357 -10.131175 -10.240699 1.2955112 0.5470282 0.982678 -1.4550902 2.5514722 -3.7922716 5.934333 -3.7159028 2.7469397 -3.8510835 5.517126 0.9318727 5.165233 -4.9167466 -0.9442374 -3.1495328 -1.7529436 -6.807222 10.451123 12.28889 14.857773 2.7592945 -8.013983 3.6226914 3.702835 -4.4844646 -4.2667375 2.9941459 -4.8037543 13.107752 -4.853865 -3.9970694 -11.778596 -2.0211117 3.4528039 0.69135153 4.4861975 -2.0708039 -2.3127172 -13.010441 1.2241129 -6.8229504 -8.459971 -9.602225 -4.9492636 7.505259 0.8663734 0.215336 -9.203897 0.80953985 4.3772373 -3.7161129 -8.263516 -8.307435 -4.817519 12.591511 -8.360344 8.034492 3.5751112 1.4234362 11.237549 1.5973237 -3.3013387 -8.823444 -2.3354597 16.351 -10.387134 11.016478 9.805204 2.2782574 3.6590288 11.187433 0.82318556 -16.781685 5.3651505 11.705317 5.8266273 -5.939658 -9.775295 2.2697942 11.203472 -3.5816135 -2.3567877 -0.6579497 8.052587 15.79723 -10.171161 -4.2919426 4.0480824 -10.872256 3.6394157 16.605524 -10.105116 -21.337221 2.9667928 -2.9229543 -3.5539968 5.794242 -0.7924876 1.0932702 -15.591078 -2.334715 -2.6298711 -11.261796 -4.899585 7.0691977 -7.4742484 17.925102 6.83634 -5.4897747 -6.873472 -3.6042316 -6.4336395 12.14996 -1.1956058 7.5553465 -7.275408 6.155071 1.7058148 -9.757832 1.1419624 16.897818 -1.4591886 -7.9126573 -1.2459086 7.5373783 0.096166216 -13.661435 8.14224 -4.7332306 0.75584567 15.435525 -5.192051 -0.743466 -6.1940246 -11.984107 -5.361895 5.8821983 -1.6132742 -1.4684447 -1.3644137 3.1617808 -18.421946 2.18181 4.9067044 1.3635058 5.5572066 4.066451 -4.6841354 12.850003 6.2727213 -0.6494268 15.458437 4.5064754 5.540167 11.975814 2.6058779 -4.401506 3.6526635 -3.2366114 -4.605999 6.2757354 -16.715012 -13.3614235 -7.88728 -14.219089 2.3511446 13.504575 -7.08105 3.25052 -6.305036 1.5406904 15.175697 3.9015508 -5.513229 -3.2419307 1.4110856 -4.4986053 0.87646484 4.688266 -1.6640819 1.314971 -11.617729 -10.390209 1.0549319 -4.270103 -7.6521397 9.340722 1.7931607 -8.75503 5.5053577 6.425993 12.333195 9.900065 -3.1700459 -9.467657 0.98340917 8.831234 -6.4557724 2.55114 -13.92999 -2.956886 -4.953456 -12.557043 7.5017247 -14.113884 -2.4479716 -5.2974014 2.1977694 1.5222136 7.772182 3.59879 -1.3292841 3.367391 16.38739 17.728369 -11.42292 5.3213253 8.432796 -2.4061034 -2.0381844 -14.975239 -13.017801 -7.613931 13.060589 4.93209 -5.352644 7.173418 -1.6299698 7.644435 -3.7123716 2.981751 1.2299778 12.344633 -6.471829 2.7019167 -8.306008 3.5459323 1.7719114 0.37190568 8.354852	Conivaptan hydrochloride is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist. It contains a conivaptan.
24795561	3.3377995 7.967342 0.7366736 -3.4315853 -7.939753 -13.260308 -3.208903 -1.39548 9.509192 8.50868 8.8414955 -5.8320193 -5.8959413 13.615653 5.032601 -3.5103128 18.147833 -6.2484674 -23.722189 7.737343 -2.1910255 -19.731667 -11.299863 -0.6409081 -12.460125 -1.1780432 1.2901984 16.238457 1.1962552 -9.750289 3.3686821 -1.8194163 -2.12414 10.792105 20.68204 -0.6304562 -3.5600479 11.247226 -0.8787697 -2.1831617 -9.159859 7.5044575 9.67355 -6.921044 -4.5575356 -3.4736767 -1.4374738 4.081522 -0.3518454 15.08493 11.645276 -8.006926 10.197963 2.712019 10.158044 9.225678 -5.612711 9.639201 -4.7644777 -1.6111397 8.9485 -8.512257 -3.0867717 17.954601 -8.813368 -1.6015552 8.177193 5.640107 3.0478928 -7.682784 -4.586278 4.668552 -14.038848 2.0787745 4.359033 -4.413515 -13.951224 15.769668 3.4091167 8.661962 -8.828431 -4.0036764 -3.4493032 11.642264 3.9314632 -6.017433 6.0576234 -4.4521036 14.163515 -6.038007 1.4425296 0.4850102 -3.2922032 3.4322507 -4.266162 0.90716517 7.5901246 6.0510807 -3.394949 -6.827376 7.9993167 -11.08111 -12.998472 -0.16907549 8.456155 8.147478 -4.1639657 -10.159307 -1.9428394 9.850625 -9.787231 6.4098935 2.1000853 -4.689401 14.01851 -9.504811 -3.582354 1.9732504 11.31057 12.407391 6.2483306 4.170819 -5.6238728 -3.3037853 10.50539 -23.42058 17.726816 5.964816 -7.8412437 12.5892 1.1423569 2.289293 -15.579915 12.330655 21.660208 6.697852 5.88297 1.819401 18.3852 17.311445 -8.037744 -2.8131008 -0.6266654 4.660958 14.495773 -12.577339 -10.8391485 13.04289 -12.474909 -2.3932981 -0.4385211 1.8786296 -14.992479 4.977271 5.4815073 0.7863313 11.8210535 10.810441 19.123032 -9.357833 -15.971999 4.996594 -6.632594 -4.862446 -5.289246 0.33184573 25.26181 10.480963 -16.218239 -2.477841 7.161776 16.212948 2.9422324 2.1073248 -6.3806653 -3.2036126 6.9689074 14.079632 -2.5565188 0.7812033 -8.772644 3.3766656 -14.154538 -0.075061485 3.1806679 -3.4932034 -8.859378 -0.22425927 4.171926 0.84530973 11.207506 8.531537 3.8183744 -0.72349215 7.6979556 2.7214456 11.588571 -0.48884246 2.884641 6.246604 0.9689463 0.8770693 6.010869 16.16146 3.5326033 2.081133 6.252991 0.7526013 4.908738 9.460467 1.4995605 -2.2842286 -7.9494143 -11.480183 0.22784536 5.436127 0.10254076 -2.0872095 5.141269 1.7232442 2.0698404 -2.3866916 -5.2592993 6.5860066 -4.500208 -9.657077 -7.3155265 3.7416096 4.486788 7.8208656 2.7770877 3.9446151 3.7757392 -3.2033997 0.12118221 4.1234994 9.985789 -2.4087083 -12.632648 -13.0097 -4.9426303 2.5118127 -5.522593 0.040545 -0.95001346 -2.1325448 -0.20827152 1.4520737 -6.2799478 -6.7822824 3.495556 3.113458 -7.956015 2.232199 5.3037095 10.790505 3.4943573 -10.631498 -0.95995545 2.1785083 -9.672842 -3.1570032 -2.7352638 -2.6242867 -3.9238024 -4.9385123 4.88972 3.3257234 9.741143 -4.1068473 0.88228357 -3.8795352 -0.21121213 11.243213 11.488866 6.0767775 -2.277451 0.55789715 1.8945866 -1.6678838 -12.557616 -4.0137997 -2.3454344 3.2065568 4.302012 -8.277521 -10.915146 -4.0435643 14.759444 6.2397184 9.174807 -4.092536 23.052523 3.5869758 -1.8423264 -20.366425 0.96523154 -4.737487 5.7177873 9.105215	Forskoditerpenoside D is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy groups at positions 6 and 7, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
11859396	5.856678 8.608102 -3.1031034 -0.89543205 -1.7220901 -7.2992268 -12.344654 -0.16205591 1.0532601 5.397426 4.406814 -3.9497619 -0.85816336 11.607317 1.822242 2.7459533 8.39434 1.8603277 -4.439994 6.2559342 -3.796048 -2.1424828 -9.531944 -3.8200252 -4.8290415 -0.29212973 -0.8838381 11.354631 -2.562348 -3.9564939 1.3714176 -2.2542775 0.9453465 4.2090325 5.697333 -2.1661248 1.3631678 4.1731496 -5.236816 -2.8534703 -5.886499 3.1338468 11.030664 0.49835646 0.05000496 -6.7473407 5.2629175 -4.214362 -2.6687527 0.4424375 7.4429507 -6.639309 4.747364 -0.6415071 -1.5852064 1.5029504 -2.7515357 1.9143344 -4.0150065 0.48883018 4.2485127 -3.035705 -6.7668147 9.420253 -0.4735117 -2.2251246 -1.369058 1.7831765 -0.50672853 -0.09476442 -3.0269973 1.9505168 0.32390404 -0.091927364 4.01349 -4.645801 -4.102161 10.156002 7.449025 7.239036 0.7597638 -2.7024379 1.8058695 6.656665 -2.0699782 -6.765463 4.275307 -4.6569266 13.175873 -5.5932956 1.2601972 -2.8474634 -2.3798432 1.2452993 -5.2420053 4.1933103 -2.707219 -1.031241 -6.6234627 -1.6064098 -0.8253043 -6.650243 -8.606832 0.40988618 6.891461 4.5826917 -1.7488937 -8.569922 -4.170536 6.4379945 -2.2436383 -1.0301238 2.400357 -0.9429145 11.278457 -5.6447315 -0.7745037 0.59562844 6.4388885 5.1189466 1.3477209 0.75034755 -6.0341067 -1.210493 10.749513 -11.238931 9.710442 4.432137 -0.8848926 5.936354 2.4841406 0.5580762 -9.654078 3.596134 10.743134 4.304703 4.4892383 0.86394787 2.1430106 7.3760643 -2.5384614 1.324312 3.5665088 1.9992058 4.7710276 -1.6712244 -4.752137 6.735862 -4.1615252 2.2528698 3.6552048 -3.0857518 -7.5714025 -0.40301454 2.1334996 -1.2731872 4.4055033 2.908761 3.6814694 -3.0766957 -6.153501 -0.0063655367 -8.879389 -2.3027995 -5.141915 -3.2628858 12.206632 3.4133224 -6.670782 -4.673382 -1.0107814 0.053630725 6.0335684 -0.073711574 0.42287162 -1.9849782 0.20413038 6.1639557 -4.060957 6.5157843 0.23637518 4.6403513 -7.6269794 -4.572622 4.0457096 -2.5854764 -3.3777916 2.1525989 -0.83578634 1.8521556 8.880889 0.4913679 1.8943262 -2.084487 -2.6695096 2.2951694 5.3438745 -1.5141981 2.4012585 4.045567 5.2126455 -5.943455 3.0231054 5.3856297 6.751868 4.6367393 3.3851917 -4.3423634 2.9212039 5.8276834 1.2630584 0.72831863 -1.8880752 -1.8601525 1.1091735 2.643783 0.7922861 -3.1448448 -2.615924 -2.523635 7.358099 -11.223654 -3.1351955 -3.4575481 -4.06816 -7.0367036 1.0750874 -4.2589984 2.3033688 0.114261545 3.8035817 3.169125 8.372317 0.23497826 1.2065134 3.0020654 -0.49831003 3.1507473 -1.5723404 -3.7511714 -2.8199792 -8.916486 -7.4361134 2.4121459 -4.0698156 -3.2440562 3.7694702 4.2930517 -3.6042066 -3.8974 4.851871 7.5458493 2.6186132 -1.7294267 -1.1380215 3.85581 4.3332734 -6.4966273 -0.6913121 -3.2767563 -3.9029827 0.33564717 -6.470018 -0.7218782 -8.980462 -5.6820292 -1.7767808 -1.3222504 3.6615455 3.4099774 1.8489878 -3.3700657 -2.2499888 10.709046 11.097385 -4.103303 1.5858828 1.6045611 -5.994977 -4.595223 -10.888323 -6.91285 -6.0870576 4.4851127 2.208684 -7.6428 -5.473792 -1.456437 5.817809 1.3680115 0.59352547 0.64800364 13.689843 -0.63891095 2.4335456 -8.709489 3.1249733 -4.0736995 0.80538774 5.9683104	Strychnine(1+) is an indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine. It is a conjugate acid of a strychnine.
60953	0.43129188 6.7882185 -1.2066602 -3.438566 1.7298174 -9.142143 -4.1969504 3.1625893 2.9134526 2.8944528 4.273241 -6.956196 -3.304442 6.849431 -0.23458552 -2.9187937 4.2872705 -1.2871795 -15.4371805 6.02467 -5.820149 -7.56659 -4.373666 -5.496938 -5.3670397 0.6996827 0.6218237 5.359778 -0.90082026 -6.0368176 1.6765195 -0.34317186 1.1996179 6.3328295 8.098158 2.218833 1.2120295 6.719139 0.04409495 -0.19447358 -3.9224105 1.4378623 -0.86059546 -2.5150747 -5.742134 -2.285348 1.0284901 0.9946296 1.0956627 8.045561 6.708995 1.0275366 4.8171096 3.2246814 5.0567927 -1.3882834 -0.35721853 -1.0601029 -2.742019 -1.8990221 1.6651357 -4.220554 2.6264076 4.7116213 -2.2915986 1.4295989 2.1797404 2.0388575 1.5229667 -0.16347116 0.2389499 0.95058596 -7.591014 2.8406904 -2.9996748 -0.7850042 -6.5321817 7.258675 3.7674978 3.9250119 -5.451794 -5.1980305 -0.67023313 4.7589693 1.6882294 -2.2845004 3.8920531 2.61886 9.213703 -4.9719014 -3.2673192 -1.2742269 0.95367223 1.5830789 -0.77062225 0.10868454 4.2049456 -0.30729127 0.85186964 1.6600665 3.0853896 -1.183997 -7.232521 -1.0248989 1.8886417 2.2618716 1.5648832 -0.5215416 -1.1036271 7.5559516 -6.3010216 0.98253334 -2.8600492 -1.2976207 6.3399825 -5.3383408 -0.42928347 4.071905 5.8946724 6.7534747 8.480743 -1.7334323 -8.166424 -2.5094333 5.9336295 -10.42579 13.670761 7.037156 -3.5224497 7.225409 6.328082 -0.6474217 -10.340442 10.03492 14.06986 2.6026802 2.8980477 -0.49929035 10.133342 8.33057 -2.4904673 -1.6272877 0.64718914 4.477053 12.090703 -7.812884 -6.0085225 10.542553 -9.593263 1.3624238 6.054671 0.11027552 -9.1628895 2.9405344 -3.0938988 1.1458546 10.089332 6.494768 9.6643505 -6.0139084 -9.113878 -1.073352 -8.810314 -3.8486118 3.870101 -5.078099 15.985465 5.584384 -6.464244 0.21608596 4.3634453 3.789093 6.3867846 -1.3223512 1.4977747 -2.1925654 8.514225 4.9275417 -3.3842359 -1.1330276 0.11887942 0.61774516 -3.7194 -0.10660477 5.382633 -1.2526698 -2.4570715 -0.25300032 1.5888127 0.85716766 7.191269 2.6465578 -0.1599561 -0.53735024 -0.8555647 1.1296316 0.8456274 0.17092098 0.9869441 1.455422 -0.60162866 -3.5817826 2.3415973 6.846874 0.16137193 0.5805747 -0.061267518 -1.4349114 3.047761 3.9178019 -0.64517 1.4744855 0.7361419 0.6481715 1.409792 5.684483 -2.2304435 1.9412489 -0.23048028 -2.4471548 0.102900006 -4.7068796 -5.3824844 2.3348014 -9.117849 -2.8796926 -2.3219702 -2.0813193 1.2888273 -0.4693464 0.9613556 4.453953 -0.32722872 -2.1292603 -2.4951062 2.2829397 6.9609914 1.8427299 -3.2960455 -2.0893893 1.5075061 -4.116948 -3.8189907 -0.07286537 4.0487094 0.40490928 4.3258085 -1.4525647 -3.6355357 -0.27391744 5.2457147 4.5832872 2.1512222 1.586213 -0.95179784 3.0283546 3.114998 -8.965704 -1.6219476 -1.9280344 -3.005385 -2.4265273 -2.8655422 1.2229512 0.017885298 -1.0428406 1.1047478 0.64045334 3.719181 -0.16461578 1.224395 -0.846066 4.041845 2.658222 9.910937 3.6518333 0.89132285 -3.2349021 2.5437088 1.4503702 -3.5100455 -3.0170066 -1.8603237 1.7920403 5.996426 -2.530508 -1.1859546 -4.814046 5.4921083 1.0327545 3.6546319 -1.802712 11.794252 -3.3786306 2.1643498 -9.778864 0.37735793 0.6013391 1.5931478 4.1434827	Capecitabine is a carbamate ester that is cytidine in which the hydrogen at position 5 is replaced by fluorine and in which the amino group attached to position 4 is converted into its N-(penyloxy)carbonyl derivative. Capecitabine is a antineoplastic agent used in the treatment of cancers. It has a role as an antineoplastic agent, a prodrug and an antimetabolite. It is a carbamate ester, an organofluorine compound and a member of cytidines.
91826554	1.1780343 13.070131 0.102537796 -2.870349 4.9938025 -18.692444 -6.928029 8.769945 6.0322943 5.9653983 7.236242 -12.209213 -2.3980148 11.840279 6.622842 -2.043334 4.56713 -1.0023214 -22.136679 8.402398 -9.071318 -8.2549305 -11.220348 -6.760774 -6.7656727 -0.049287185 -3.1602225 9.371996 -0.89967567 -9.27836 1.7980256 1.1492085 4.5217514 5.2330775 10.726305 1.5155219 1.9349918 7.923297 3.8917797 -3.6667662 -7.995543 4.294093 -1.9984775 -4.694631 -7.1318903 -1.747578 5.6546206 0.4092861 0.015578091 7.8956285 11.042432 -2.430577 5.8505745 5.8862104 7.241923 -3.0549843 -3.8849301 -4.62878 -6.3970776 -4.618417 -0.030544668 -4.4407935 3.4267778 3.75943 -5.841321 0.702833 1.1102331 1.485118 0.67056745 3.4682333 0.8768264 2.422999 -8.58783 3.6746433 -1.8147917 -0.25201556 -12.032447 9.931217 4.9797363 6.7126465 -1.2641457 -6.7900343 0.95708376 4.052673 -1.5252886 -0.73727363 8.239468 1.4827394 8.6366625 -7.63186 -2.5744233 -6.2301927 2.2297928 0.1776575 -2.442651 -1.1528779 6.3317633 -1.5199326 -3.0463667 -2.3348222 1.7984514 -0.44391018 -10.977363 -0.97878623 6.174572 -0.70114565 3.800375 -3.5623083 3.0903895 8.100669 -6.9697485 -1.7804239 -3.6590245 -3.337291 13.780097 -4.299023 2.1775331 1.7483525 10.245079 7.5457354 8.986533 -2.160973 -16.805317 -1.5505933 10.546131 -11.502548 17.700891 8.43912 -2.6385427 8.823869 4.2443037 3.6221516 -12.376903 10.539851 18.607882 4.241411 2.8186157 -3.7456563 11.884578 12.364575 0.43033677 -2.5555909 3.0342977 7.4308376 17.237831 -8.664376 -4.414269 14.141489 -14.954917 2.5504367 13.798496 -1.4269313 -18.35678 1.1642345 -3.7303724 3.739932 13.267356 8.447863 10.7545395 -8.52299 -5.5975523 -1.657736 -12.374487 -4.5157633 5.189321 -8.929197 24.367126 6.6068544 -6.077217 -3.829595 3.594041 0.52571446 11.965769 -4.9854064 3.283447 -2.804478 8.014697 0.5403598 1.3491341 2.9934845 0.71348876 -1.0952977 -4.6954894 -5.090996 9.60034 -2.026358 -3.4389937 -2.6121788 -1.4527687 -3.748991 14.126347 0.17736466 0.33492965 -1.3658209 -6.5643167 2.0056086 0.45829958 -4.40573 -2.1251004 -2.24874 -0.3509307 -8.889539 6.3424263 9.6892395 4.0290647 2.935052 1.9084936 -5.382928 9.103734 8.682354 1.7800422 5.787544 -0.07327993 6.3477983 0.5235565 8.875658 0.5356673 6.3154955 3.6188173 -4.855083 0.11604644 -15.80481 -7.4116883 1.6477097 -8.415996 -6.420664 -0.114597306 -4.152796 4.286496 -5.3438425 1.0785977 9.715192 -0.018751265 -1.038453 -3.3992734 2.201047 6.8302536 -0.3905558 -2.0723445 -3.8050709 0.9796118 -6.3762894 -5.3139114 -0.13668709 4.472816 -2.5325675 2.1964943 -4.258583 -2.6504698 -1.649015 5.840698 7.4365296 3.8390808 -0.4089313 -0.7643242 7.6051636 -0.777407 -13.797104 -3.903563 -4.61879 -4.9506683 -4.314092 -2.4606035 3.826431 -2.0731564 -3.5478752 0.6665492 3.026193 0.8147268 2.0602243 1.8088434 3.5308294 5.314577 1.7694116 16.540459 0.70070046 3.586124 -3.8891873 -0.5438242 3.5652497 -0.07106584 -8.556314 -2.81542 2.5983648 4.5196958 -9.746232 1.6029766 -6.447709 4.704317 -4.4474416 4.834916 -1.0059761 10.113483 -4.7896347 2.2976987 -8.280664 -0.74955314 0.61217296 1.1965688 4.636073	4-hydroxybenzoyl-AMP is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of 4-hydroxybenzoic acid. It is a purine ribonucleoside 5'-monophosphate and an acyclic mixed acid anhydride. It derives from a 4-hydroxybenzoic acid and an adenosine 5'-monophosphate. It is a conjugate acid of a 4-hydroxybenzoyl-AMP(1-).
45256185	-1.5042238 5.8712373 -3.7697508 -2.811571 -0.25535008 -4.7604957 -4.582592 4.0337358 -6.653491 3.7151892 4.5095778 -4.9175496 1.6737503 5.376524 3.724416 -4.0779495 2.2951713 1.4034876 -7.2256713 4.2605205 -5.3164396 -0.42596465 -0.9892607 -5.8727345 -0.065029025 -0.18773255 -1.1793841 5.1454043 -0.9154457 -7.425973 -2.5497284 -0.5638822 1.141985 3.7936738 0.39308456 3.9914482 1.9419144 3.2198627 0.015145622 1.4093422 -3.1098282 1.3606892 4.044665 -2.7278433 -4.4116573 0.015724594 7.622047 -4.617765 -1.515772 0.2460641 6.4540863 0.021884635 3.708478 3.0870247 -2.3526204 -1.2356937 -1.063337 -6.118934 -5.4147224 -0.7858157 -1.4799002 0.44900626 0.5781751 4.416073 -3.9624012 4.200661 -1.8974588 -0.8865574 -1.6267469 1.813769 -0.94092774 2.9586456 -3.4180741 1.0454521 -2.6528487 -1.8182617 -2.2376955 4.8610616 5.6324854 6.905762 1.2546129 -3.6430783 1.8602802 2.1121557 -1.4337933 -0.62498266 3.8388162 -0.4182654 6.9138203 -2.2599976 -1.5004015 -5.148751 -0.99729276 1.0641326 -0.8365396 2.3131855 -0.6258382 -1.7580897 -4.709295 0.11545234 -2.5780401 -4.6249285 -4.3763266 -2.1364193 2.0445917 0.57771474 1.6425438 -4.59611 -0.021795474 2.5567036 -3.219756 -3.7662563 -7.159291 -3.772165 4.3427777 -2.6865263 4.1328273 3.2258692 -0.798826 6.036658 1.7152617 -1.8125125 -5.5741096 0.11639112 7.437086 -8.152074 5.399885 6.795348 1.9589007 1.7251775 8.444194 -0.89269733 -9.044917 3.6489706 6.5017138 1.7780471 -1.3438066 -6.0594344 0.62535924 2.716615 -3.212882 1.5847502 0.50881016 3.7387593 10.501347 -4.747978 -0.98872304 3.2369037 -5.565675 1.4567673 10.061796 -6.751191 -10.141373 2.0279377 -3.0964746 -2.1605752 2.9953218 -0.29793435 2.0901701 -7.960466 -1.8444762 -0.8019525 -7.9842763 -2.3375978 3.462096 -4.8353467 12.115915 5.508746 -2.7344627 -1.330319 -0.41529307 -2.0315535 7.5595427 1.485407 4.852943 -5.1277447 5.7393312 0.45585743 -8.7024145 -1.2648573 8.927708 0.18644662 -5.0044727 -0.5395826 4.061196 1.1623447 -7.1675353 5.6021967 -3.08496 -0.7039718 9.674782 -1.0523617 0.3755027 -3.0715628 -3.3942132 -2.686919 3.0420046 1.1873752 -1.3548923 0.07111556 1.6157491 -9.84498 1.4651294 1.3687873 1.6768208 0.8429421 2.2710557 -2.2380285 4.8729877 3.524274 -0.06545374 7.9393024 4.4065714 2.8871684 6.5075645 2.058167 -3.7276568 3.8324337 -1.6449953 -2.3614447 2.3851247 -8.706193 -5.3986435 -3.5334737 -8.202023 0.5722089 6.428505 -3.0114603 -0.95997804 -2.9520774 3.149309 7.9405513 1.1914536 -1.6947205 -1.2439585 1.1504307 -3.365592 0.1765565 1.2627544 -0.029933512 1.0539701 -6.122807 -3.8803144 0.19786574 -2.7009232 -2.6498103 3.3387048 0.29953945 -6.828441 3.0887775 3.8744602 5.15798 4.989639 -0.17868635 -4.6449275 0.089256816 4.820171 -3.4281664 0.714157 -7.660722 0.526309 -2.916855 -5.8874106 3.5180964 -4.30065 -0.707496 -1.6761603 0.8543967 2.223707 5.637227 0.45936957 -1.0153226 2.4288886 7.6934433 10.861429 -5.273807 1.693578 4.94667 -0.6187954 -3.099105 -7.383097 -6.91039 -4.847586 6.628673 3.3605683 -1.330391 6.3114967 -0.5583328 3.4239273 -0.35108802 3.429685 0.16762234 6.3313956 -2.9809117 2.7274327 -4.7155733 2.3300147 3.4152548 2.2455072 2.1106763	N-benzyl-N-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 2-(3-oxo-1,2-benzothiazol-2-yl)acetic acid with the amino group of N-methylbenzylamine It has a role as an antifungal agent. It is a 1,2-benzisothiazole, a lactam and a monocarboxylic acid amide.
86289233	0.04382461 1.8095758 2.4647305 -3.1474922 -1.1052635 -4.6753635 -1.304163 2.1314566 -1.3803264 1.8460299 3.9415472 -3.7439022 -0.48520195 -1.3086891 -1.6269555 -1.8351905 -3.798593 0.34150803 -2.4944863 0.46757314 -5.6183634 -3.3750646 -3.6981468 -3.5954509 -0.69353324 3.2449496 1.3516898 1.2160088 -1.0195216 -2.9498754 -0.36766464 -4.981367 -0.98541665 2.0831053 2.923198 1.4070534 -0.9389552 2.5954578 -0.19534594 3.377918 -2.2330573 -4.834381 -1.084269 -0.45961425 -2.5182576 1.852422 0.7262633 1.7256219 -2.4866529 3.2956445 5.095222 -0.31416476 2.6387792 1.9694601 2.3257294 -1.2478001 2.5928636 0.08066985 -1.8627186 -0.0034897774 0.5032726 -2.006026 1.805671 2.121718 -0.9846913 1.2100962 1.5509096 -0.6169832 0.7706334 -0.44121286 0.6720944 2.5703502 -2.190453 -0.78119636 -2.8281846 0.3120396 -2.2983453 0.18319759 -0.43190908 3.0092912 -2.5121036 -2.7513325 0.098250754 1.7453208 1.1656063 -3.0992491 2.620592 3.6155043 1.2601078 2.873638 -0.022715136 0.24617386 -0.7238296 0.02046366 -2.3431406 2.0410366 -0.17204022 0.4807018 -1.665429 -0.6626531 1.6896515 1.1661277 -2.303791 -2.6668308 -0.5738915 -1.699876 -0.44662285 -0.28205037 0.2422627 1.1172999 -1.6667545 -2.9493597 -2.1362948 1.3099625 3.6937847 -0.63202137 0.25922894 -0.3493377 3.1038868 1.2892685 3.776568 0.064190336 -3.9137132 -0.9184967 -0.040728755 -2.8872168 3.7205377 4.697902 -0.4027608 -0.44722685 3.2540565 0.73404974 -1.8984903 0.9998529 1.6652434 -0.12247436 0.6883642 -0.6593947 5.8857803 -1.4001272 -1.1010487 -0.7505462 2.1741207 4.137125 3.762812 -2.8688414 1.6464775 2.5847461 -0.85882777 0.99900925 0.05746475 2.0513973 -4.8470016 -1.1243014 1.78337 0.5130899 3.8507802 1.8703408 2.6134906 0.56183475 -3.1468115 1.4166474 -0.59689283 -3.1853824 1.3549495 -3.2712479 2.6696723 0.67256767 -3.0679348 3.4611025 0.3379771 3.7103167 0.00075671077 -1.560875 0.21242993 -1.1305442 4.594002 2.8928008 -1.6142086 -6.2294264 2.3676634 0.6340686 -2.1855698 0.88262963 1.2155485 -0.9314866 -1.2658896 0.6553384 3.0847998 3.2108867 2.9786177 5.9173727 -1.2100387 -0.8892292 -3.3089468 1.6378218 -0.20041217 1.8412558 1.2293277 0.028679878 -3.1953714 1.1719562 1.7784038 1.828927 0.53540945 -0.9899579 0.8187424 0.7148403 1.3828204 1.9826365 0.0003760755 -0.86597496 -0.41655073 -0.36175495 -0.2716371 0.5530251 -2.7710943 -0.40411052 2.4471056 -0.72019625 0.4236301 1.5494518 -0.5119258 1.3974175 -4.4399223 -1.0839071 -1.5870333 -0.10966161 -3.5470576 3.0980406 -1.0191551 2.2256489 -2.0341418 -0.27915582 3.4977589 -2.0804858 2.993314 -0.4523145 -0.1673362 1.4483769 2.04224 0.521296 -0.3232966 -1.5324035 2.549791 -1.5149332 -2.826849 1.4189553 -3.2118456 2.2110271 3.211758 1.4357911 0.34637716 3.330372 -0.035187125 -0.7222431 1.7383319 -4.58046 1.486206 0.56695485 2.081369 -0.9891196 1.0782447 -1.0002948 1.2027558 1.6642879 1.5860597 0.3200675 4.8407917 -0.6832596 -0.6404791 0.76130736 0.31870633 1.2599685 4.769651 0.14307582 1.5417852 -1.0916442 -1.9731241 -0.99737155 -0.5867991 -0.5697081 -2.748796 -0.44706756 5.0146656 -0.3627774 -1.5084311 0.71461654 2.804469 0.51050305 4.894282 0.6905757 2.5842957 -4.0258293 -0.8987279 -4.152511 -1.7663677 -0.21425912 3.159707 1.02242	(3S)-3-hydroxy-L-ornithine(1+) is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-ornithine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-ornithine.
6264	1.8954914 6.9362445 -0.37221298 -2.0502312 1.7949991 -7.382303 -6.155573 3.1695642 -0.59760475 2.4611306 7.12012 -4.9445853 0.026788093 2.974888 0.48200184 -1.1117861 -1.4194849 -0.17720965 -5.108801 3.939405 -6.0457563 -4.6225896 -0.45228934 -4.0225673 -3.5212781 -0.674314 -0.2426302 2.3113685 -0.83490515 -1.9728215 -2.8413496 -1.6595441 1.9797487 1.7454876 -0.42444593 4.2685027 1.5239675 3.8789835 0.32273912 1.6827095 -2.7879946 -1.8585335 0.30138797 -0.70253295 -0.48192477 1.1285154 5.5463457 -3.482458 -2.8846004 -0.58497506 5.9824057 -0.36141616 2.1321962 3.726995 -0.075330734 -1.5041752 1.005739 -2.5280542 -5.0862494 0.5647195 2.091379 0.8487501 -0.008214541 -1.801573 1.2608459 2.7359686 3.2725155 2.559802 0.20943144 1.1852981 0.7201071 -2.6434643 1.8835837 1.6234316 -2.329853 -4.3773737 -0.059586205 3.0489426 8.9300785 -0.28118974 0.8720274 -6.222746 -2.1549435 -0.85014945 1.8726305 -4.202473 -1.0889462 1.4453492 3.6738007 1.904827 -1.600954 -2.685683 -0.3107853 0.77784413 -1.4792447 1.7905242 3.8092248 -3.7253962 -3.3561835 1.3613181 -1.1681927 0.07880926 -1.9429535 -1.6090891 -2.6935549 0.27217263 0.6348643 -3.5306697 3.8365889 0.04293901 -6.434614 -0.9795921 -0.17787299 0.14411993 1.4395604 -2.7456806 -4.310961 -0.47625893 0.679187 3.6683733 4.545086 -1.7781304 -4.96888 -6.553801 5.175667 -1.6087863 4.2813272 4.2811975 -1.2566471 0.632014 -0.7374865 -4.4799266 -5.149891 2.3686473 1.6393511 3.6470838 1.5052351 -7.34696 3.4167566 1.6296778 2.9263947 -0.37769824 -0.56878793 3.8701637 6.972721 -2.8975983 -0.38138172 6.479952 -1.6029884 0.16389781 3.585694 -3.1195967 -3.7794826 -2.1980705 0.91883373 0.52603185 4.034735 1.0179449 -1.4633284 -0.25634736 -2.324372 -0.03193517 -3.9437134 0.3029404 1.8174952 -2.9365413 5.7681766 2.6428971 -5.1896415 -4.706921 2.4113076 0.7534145 5.4596477 -4.6727777 5.8583236 -2.0487144 8.222063 2.0615067 -3.0343432 2.4158843 3.3123438 0.35292268 -4.532804 -2.479887 1.0621235 1.8794783 -5.6838756 2.8642702 0.8357742 -0.17926924 5.283995 2.3965118 -1.8424773 -3.1163187 -7.8674088 -1.5807695 2.2382507 -1.2879764 -2.2853434 -0.32576135 -3.0645256 -4.7272263 2.94873 2.267959 0.003189966 -0.16661035 0.7808422 -1.7723033 3.910535 4.4006147 -3.6206899 4.9998965 -0.24663189 3.8857794 3.1199245 -2.023571 -1.1352303 -0.014260687 -2.8756266 -1.4075265 2.0472546 -3.4983156 -4.428037 -3.1697643 -1.7226961 -1.7176797 9.66434 -4.8681264 2.7161322 -4.8267145 0.8866937 7.751367 2.3668835 -0.07431938 0.78861314 1.2643138 -4.441194 3.1009247 3.047451 1.0343003 2.8127582 -4.563683 -3.7323036 2.7922373 1.5970279 -1.4489774 5.973498 1.6650243 -4.7460423 2.9565868 -0.20527917 6.449993 6.6285048 -3.0908797 -6.9249096 -3.309874 3.9377718 -5.146818 2.0950398 -6.684521 1.5225276 -1.9987133 0.25109887 3.1104007 -4.5209603 -1.9852858 -0.72717303 1.9116833 2.5090878 3.126747 3.1904383 1.4541907 4.950036 6.6972117 9.326532 -3.2617216 5.734492 0.90797293 2.2665124 -0.8458839 -6.2787366 -3.1551452 -4.0608945 2.9993699 3.5090547 -1.82131 1.2714243 -1.5189087 0.8824489 -0.40694326 5.6818004 2.8039808 3.3622224 -3.6724498 5.680969 -1.1834462 -0.011990784 0.15512605 2.3841336 2.3082392	1-fluoro-2,4-dinitrobenzene is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. It has a role as an agrochemical, a protein-sequencing agent, an EC 2.7.3.2 (creatine kinase) inhibitor, an allergen, a chromatographic reagent and a spectrophotometric reagent. It is a C-nitro compound and an organofluorine compound.
71464574	1.1753955 3.3011606 1.2748647 -8.482884 3.037138 -8.681336 -2.0281246 6.127515 -5.8634 3.3436317 6.049897 -10.314774 1.0588161 -1.015706 -2.030291 -6.0469613 -2.6984801 4.6499567 -13.281222 1.1041906 -6.251105 -7.2406306 -0.32318348 -13.343241 -3.5738125 9.335042 0.69996315 11.55313 -6.00427 -9.294624 -0.8559737 -8.080162 -0.8288431 6.66357 6.8869753 7.9810724 -5.925206 18.434738 -0.43917176 11.675793 -5.4243937 -8.173772 -1.867014 -2.1847076 -14.457404 0.6728296 -0.87417233 2.238054 -1.2802987 6.04227 9.35701 2.886238 8.213655 4.9728584 8.117884 -7.477531 2.9425364 -1.539241 -0.2998643 -4.277135 -0.69632924 -12.329926 2.7416193 12.37138 3.1093647 2.3286104 1.0285709 -0.4083705 5.2962933 -4.267721 0.49400628 1.8619102 -6.852369 6.824878 -2.7384994 0.025177434 -5.0400014 4.653571 1.5505261 5.07128 -7.4653983 -3.7769308 -1.5850163 7.4106884 3.6101758 -1.758334 3.3568513 5.687528 11.449668 -4.438847 -0.41357905 6.9381247 6.7416396 0.14439836 -1.1573553 0.39157355 3.6413772 -0.47759616 4.1417494 6.679307 5.9912243 3.1874158 -4.895335 -2.5462565 -13.064773 4.2529435 -0.24556276 -2.291354 5.1704936 11.757036 -6.9430184 4.6221046 -11.435033 -1.4777924 2.9486964 3.0419538 0.63100064 5.0396805 5.294368 9.542976 13.170786 1.7785496 -7.8639674 -1.2202784 2.838013 -19.59515 11.045031 15.333707 0.76982915 7.13917 12.779296 -8.207518 -5.5270724 3.984993 7.3303514 -0.6501908 4.634215 2.5501575 18.704115 -0.28931445 -8.520003 2.054063 0.7138932 6.513934 14.893898 -17.593355 -3.946053 11.991053 -8.931243 1.5876142 4.660917 -0.8640378 -12.537137 2.5089703 -5.923315 5.798329 7.4656105 11.834882 18.316671 -1.0022148 -12.685385 5.788942 -6.0123353 -10.180064 7.8043065 -2.6099832 7.2132707 12.5528965 -4.6203127 9.269334 6.228904 10.804454 0.104265556 4.355966 -1.3457451 -0.5695887 19.045166 6.270214 -13.859925 -15.436594 4.814471 0.63192403 -7.309592 -1.6603663 8.911819 5.056031 -8.477905 3.4235716 5.0948925 11.04242 9.355295 17.084707 -1.7756559 -2.5681758 -2.4864848 0.8690112 2.3592699 9.73641 5.992949 0.5747862 -10.438766 -1.4396691 3.9974604 4.0658746 3.0390222 -7.181807 3.0737255 0.68170583 3.173333 2.9124053 -4.7089906 -0.25870064 4.000835 -9.254585 1.0355272 -0.8745905 -9.217522 -1.4994386 11.665265 -3.020399 -3.12069 8.451419 -7.501074 5.567179 -20.145212 0.5692427 -5.457507 2.6505513 -7.0852294 7.534328 3.8657808 4.258231 -8.291019 -7.581273 3.8698783 2.0411315 14.059087 -0.15465409 -6.4753704 1.3272822 -0.77730346 -1.4809413 2.6753497 -3.0674508 4.1580234 0.79557234 1.5542748 -0.68988264 -5.0555286 5.9853263 7.5158563 2.2538986 -2.5972462 2.0612185 0.5467943 -1.9568303 8.818133 -7.2855797 -6.381119 -6.154021 3.9219985 -9.165481 0.7443273 -5.5594034 7.4063034 1.6476734 1.2425051 -8.13579 8.946392 -4.359309 -8.122158 -2.1132467 6.5351996 7.429757 3.249069 11.00821 -4.1336637 -5.477701 3.973343 -7.7828846 -6.991692 -1.182328 -2.667793 -2.8108556 8.52412 4.187319 4.189375 -2.1241617 6.32281 2.7526367 13.718809 3.786851 7.279821 -2.4972503 3.7602415 -11.651314 3.6971407 2.2687037 8.007078 7.40932	O-(17-carboxyheptadecanoyl)carnitine is an O-acylcarnitine having 17-carboxyheptadecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
86289408	1.318344 5.990098 2.8467355 -3.8215127 -5.2736077 -7.3480434 -1.5436443 -0.4875396 2.2504537 3.9921384 4.6116095 -1.8359774 -1.9659842 4.850822 0.36124662 0.42847317 5.983943 -2.0342188 -10.712393 6.929564 -3.535151 -8.186574 -6.2779717 -3.5274212 -5.1092486 0.7543483 2.349289 7.1666174 0.027556837 -3.3134873 1.2227134 -4.883348 -1.1688329 5.098681 9.365199 0.736384 -2.1741018 6.914121 -1.3761642 0.46666592 -4.9435577 1.7311041 2.8069162 -1.4332079 -1.0373129 -1.8258003 -0.4783705 1.5861706 -4.127363 7.3234944 6.4378195 -2.0159001 4.857651 2.915059 3.9014366 3.1001627 -0.575281 6.33781 -1.9379312 -0.994662 3.2322187 -4.143782 -0.52707726 9.664808 -1.9344404 -2.0143363 4.2269177 0.20338637 4.032308 -4.841271 0.3701521 2.6420841 -5.88827 0.90834635 -0.017423391 -1.1391243 -7.2884645 7.3119783 1.0913305 3.776758 -6.103917 -4.5652595 -1.4183292 2.417402 3.4027376 -2.2133045 1.8155046 1.815183 6.663278 -0.67631596 -0.40554178 1.1027095 0.009353705 2.8002667 -1.4760269 2.2207284 3.816876 -0.41763866 -1.0034634 -2.0677874 6.2296166 -2.0406668 -6.1482024 -2.9554412 0.57927716 2.0056531 -1.269959 -1.7362181 1.0072379 4.5605583 -3.148279 -0.55550194 -1.7914475 -0.20241427 6.7637043 -3.0496197 -3.596683 1.3024318 5.6771283 2.757655 3.9825985 1.2090843 -5.3259816 -2.3249545 4.24818 -9.988099 4.8976793 5.878595 -4.787838 3.2109506 -0.1653719 0.5627496 -9.790798 6.607409 9.8882675 0.5127799 1.4743482 -0.37075257 10.819701 5.614712 -3.605601 -0.66328424 0.33249298 3.3430686 9.462456 -8.31485 -3.3555715 8.115592 -4.43618 1.3998709 -0.38432276 4.2831388 -6.7833114 2.158112 3.7569108 3.41596 7.4171944 7.659256 9.073534 -3.1619046 -8.6359215 -0.24730293 -3.851519 -2.0635061 0.76387745 -2.0953577 11.2781105 3.6904256 -5.866941 1.7162378 3.342933 4.7500973 2.6838243 -2.9557865 -1.6530138 0.23144136 10.22804 6.6169305 -1.4454612 -1.1718398 -1.8909316 -0.8059652 -4.791506 2.8728013 3.5330389 -0.63126636 -2.087348 -1.1402885 3.105993 0.8609754 5.8827834 5.191744 1.926884 0.15522864 0.13385753 4.276769 5.8579955 1.1411844 3.5030708 0.38578463 -2.0705626 1.9005599 4.234098 6.5436397 2.3672807 -2.1067786 1.1062908 -2.1250424 0.97004664 3.8166828 1.3871534 -0.3033946 -4.0160813 -2.825198 0.79047084 1.0615727 -2.222462 -1.9332446 5.382505 -0.23327193 1.0781872 2.222609 -2.2540665 7.3939695 -8.112427 -2.281242 -3.300685 3.4638705 -1.2053428 2.560838 1.7540809 2.1185036 1.7595836 -2.145683 1.7926224 -1.2716608 5.6167526 0.3924114 -7.4833355 -6.0829597 1.492473 -0.10471153 -0.53544223 -2.6258445 4.5553265 -0.43756682 -0.88387537 -1.458243 -2.7535582 -0.007378772 2.809133 2.3631537 -1.6111848 1.7238545 3.748334 2.1803937 2.2226486 -7.2146244 -1.649964 0.72944105 -3.511372 -2.880377 1.1644962 -1.9057018 0.7143941 -1.563848 3.6377914 1.144631 4.8102455 -2.2657876 -1.2491693 1.0989518 -0.22684008 1.9925565 7.1965876 5.8052764 1.1823056 -0.80534244 1.7067025 0.9650408 -3.7396183 -0.9715927 -3.633289 1.0685517 4.764179 -3.4694114 -3.7795296 -2.455081 5.26445 1.1820809 5.127881 -4.0784135 11.598944 -1.3937926 0.33877528 -8.445444 -2.101206 -2.4776547 4.3201966 5.4119816	(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate is the carbohydrate acid derivative anion formed from (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid by proton loss from the carboxy group. It is a conjugate base of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid.
441539	11.908424 16.071415 -2.5189838 -4.5873895 -8.274321 -9.105581 -19.868425 -5.262444 0.5271653 8.04098 17.106466 -10.463794 -1.8184439 22.83486 4.541206 3.748151 22.750319 4.553727 -13.558055 13.391286 -4.6045246 -4.6287932 -15.13685 -5.3374057 -10.878008 -3.1289272 -3.6188273 23.83076 -4.9065995 -7.113552 5.911681 -2.750938 1.4244949 12.026018 12.465022 -2.9607215 1.0720679 11.076568 -4.9767065 -4.412842 -11.675552 7.5725436 19.339813 -6.9057283 1.9469712 -10.370302 6.44542 -8.334289 -6.2912674 0.7252545 15.435359 -10.938566 4.6129384 2.7701902 -4.802889 10.964657 -6.0517483 7.164099 -9.302513 -1.4777535 10.212707 -8.441674 -10.959252 25.867113 -2.3940697 -7.3831396 -0.7606986 4.3857403 3.3255687 -2.0177693 -8.208219 1.7108415 -5.834188 -1.1180127 7.892011 -4.5652804 -4.600203 27.133305 14.720021 17.209003 -3.3885765 -9.413559 0.70987403 16.443907 1.8209045 -14.359128 3.7573755 -9.917466 25.906975 -10.090018 3.5855048 -5.2237306 -7.743223 2.9912918 -8.571164 12.614759 -5.30547 0.21794972 -11.859933 -2.2545311 1.5096273 -17.245878 -15.17829 -2.0611537 12.953003 9.8996105 -0.8991775 -21.275131 -6.353043 16.010857 -4.62188 1.3148425 2.6087718 -0.9207144 26.32606 -10.108457 -1.6956427 -1.7872431 10.451439 10.018282 0.77007675 2.260307 -13.393632 -0.30991697 21.680511 -22.948326 17.830338 8.167805 0.89586365 13.071729 0.37492305 0.12968138 -25.368364 10.865614 21.34887 6.919647 5.649927 0.52906895 9.562202 14.909745 -5.17035 -1.8283397 5.0456653 4.7096767 7.684922 -6.823754 -14.185674 14.694358 -6.56443 2.551882 1.2250117 1.2977421 -14.049448 3.518438 2.6173306 1.802573 7.385128 7.6480227 10.106455 -8.707217 -10.029355 -4.285054 -16.809444 -3.5826898 -7.6723933 -6.7451277 26.860718 9.671745 -13.6231575 -9.0302725 -1.7641166 3.0518274 9.333639 -4.8691325 0.31562984 -2.2985883 1.4704006 10.370424 -8.396873 8.363991 -1.4249238 3.4106417 -13.149734 -1.4449077 11.224559 -3.316413 -10.013016 6.936003 0.66907364 3.5066085 17.596846 0.04926113 5.7640395 -8.767515 -2.1907952 2.3059013 13.973846 -5.979605 5.78682 5.521916 9.276122 -0.72970146 5.50789 11.990257 12.267915 8.248116 10.77974 -4.164612 6.510372 14.164387 2.4543772 0.9488269 -4.548781 -6.6670322 10.197702 1.84663 2.436251 -5.359264 -3.164872 4.6294317 16.301674 -20.98354 -7.863722 -8.017207 -10.123709 -12.922802 3.191868 -5.8440914 4.45483 3.3624434 2.8852792 8.116983 9.112072 -2.7503881 2.9073656 7.049914 -2.074218 6.448131 -4.7273116 -10.872671 -0.7195897 -12.4635725 -16.274508 4.120993 -11.894423 -8.980147 3.6436613 7.8394184 -11.130747 -4.2017603 9.88681 7.715298 7.198837 -1.2778438 -3.1648798 11.653786 5.465384 -12.452259 1.1029599 -9.2942915 -12.44973 -2.2474496 -11.593009 3.6111603 -13.344025 -10.62658 -4.7771688 -1.6939646 7.9463854 4.4201293 2.402357 -4.544445 -3.8997767 19.094435 21.523985 -8.227864 0.37624508 5.595082 -13.121484 -6.4744473 -23.54655 -13.018627 -16.304646 10.893646 5.1286216 -12.165097 -9.073183 -2.9975705 11.668048 -2.5035787 6.001684 -3.977654 29.544926 -0.197589 1.044954 -19.088741 2.699658 -8.957303 1.5494117 15.043536	Amataine is a polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has a role as a plant metabolite. It is an indole alkaloid, an organic heteropolycyclic compound, an aromatic ether, a spiro compound, a bridged compound and a methyl ester.
118797964	2.122841 5.618535 3.1561093 -11.463194 0.7142686 -11.640164 -1.767756 7.6921387 -3.4795046 5.875834 6.343976 -12.795465 -2.2614036 -1.4221753 -1.7905793 -4.4065742 -0.7869502 2.3686986 -19.415016 3.80477 -12.290267 -11.83194 -4.9499316 -18.868408 -7.274313 11.170251 3.0660827 14.964585 -6.637487 -8.783031 2.5471687 -7.366002 -1.0852332 11.061545 14.932767 8.074403 -8.457722 20.314167 -5.621456 10.8424 -8.096914 -9.698243 -0.55059725 -2.4460833 -13.681906 -1.5751662 -1.994846 5.0667205 -0.7137567 14.817573 11.041042 2.1162307 9.115101 5.5109725 10.685821 -7.907524 3.5837672 2.6538632 0.2485986 -4.166669 -2.731172 -14.113576 3.346397 17.79184 3.2145143 -0.47833252 2.4683475 2.2256987 3.219029 -5.6241813 -1.1041824 2.645691 -10.895471 8.7896595 -2.79394 -3.022185 -7.2902627 10.126393 2.1293707 5.498811 -14.715492 -5.206138 -2.0957181 9.998013 6.1878014 -4.327189 5.725721 4.41266 18.819145 -7.763977 0.6269002 6.844733 6.211497 1.172689 -0.87747777 -0.860278 3.0120866 -0.075769134 4.5181427 7.7599087 9.505168 4.8545566 -9.562143 -2.1790485 -5.822808 6.5306334 -1.724034 1.7273483 2.7866633 14.134716 -9.856454 4.7077837 -8.739775 -1.050463 7.390716 -5.6859994 -1.7869749 7.0593705 8.716145 14.388372 15.436398 5.6046977 -12.793365 -1.2862831 5.038832 -24.170969 15.759837 15.379466 -4.2030163 8.658256 15.816616 -7.526244 -11.918841 10.87042 14.633508 -2.1422024 6.2856655 3.9475205 22.258791 3.5697966 -11.396146 0.67108005 0.43560693 8.597969 18.690147 -20.924742 -9.652232 18.557894 -14.3112135 2.4051359 6.805941 0.6174516 -10.6731615 5.7289844 -6.166346 5.089883 14.416051 15.328771 22.363178 -4.246429 -18.58511 2.0003438 -10.019661 -10.936388 7.8930955 -0.5589554 16.088902 15.166344 -9.872341 7.412013 4.7243624 14.151183 -0.3658417 1.3251517 -4.4077168 -3.6937935 20.571085 12.440167 -18.545937 -18.869463 1.186409 1.3510276 -9.5752 3.5550504 9.777878 5.225863 -2.0800807 -0.9978694 7.1672063 11.763688 6.865716 18.39891 -2.0709 -1.2231811 -0.8460772 3.5659049 2.630026 9.290518 7.179394 3.1715014 -8.734201 -1.1765779 7.7047377 11.074 3.4252365 -9.78424 1.5596848 0.8961953 0.8054502 3.6411054 -2.001751 -3.1007826 1.5522383 -12.18892 -1.3573046 2.478713 -9.592712 -1.3293321 10.599844 -5.439543 -3.9953427 7.100688 -7.3657303 8.510112 -23.277897 0.13652861 -9.754837 3.6059506 -7.734882 10.678431 0.7582266 3.445104 -8.522137 -5.212397 1.0844071 1.0079545 16.886257 0.37855315 -7.15959 -0.61669946 -2.5796382 -2.6277595 3.0645118 -2.6147814 7.329696 4.325963 2.9409864 -4.8243694 -6.70053 5.4754844 11.504448 -0.04113815 -3.13095 5.0522633 1.9156969 -1.0664809 8.822854 -12.9870205 -8.239505 -1.838451 -1.720009 -9.321101 -1.4301885 -4.226836 7.410822 -0.34463802 5.058298 -6.021611 12.831283 -5.338879 -6.56611 -4.9541416 2.459291 2.6520314 8.892041 14.445524 -4.551718 -8.078894 7.3017735 -4.360997 -7.980412 -2.9107974 -2.6885486 -1.6705652 13.182444 0.15243226 -2.4317672 -1.271187 12.119108 6.6130743 11.846631 -0.22345543 13.561434 -2.8393514 2.513839 -17.262514 6.007525 -1.2744926 7.640339 8.549832	(24R)-24-[(alpha-L-ascarosyl)oxy]-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.
5352717	8.310598 7.3235965 0.5687043 -8.671039 -5.0142574 -3.7517424 -8.927309 3.1601334 -7.444728 8.708278 16.181452 -8.814671 7.605137 7.3999057 3.351676 -7.1326675 9.026947 1.6577861 -12.429777 1.7034003 -1.7393739 -7.30601 -3.2072048 -9.303076 -7.634504 2.020374 5.5199275 18.075275 -5.0884013 -10.059926 -0.29277351 -0.5751525 -2.412693 5.428655 13.840089 5.002731 1.8733237 5.3135076 0.38756362 3.19011 -0.054541945 -1.6488166 5.297499 -6.8982916 -4.2816505 2.6131961 -0.19101515 -1.2829808 -0.9863624 1.5288279 9.877277 -0.41962653 2.0009177 5.4115725 1.6353871 0.11713411 -1.8317238 1.4074454 -0.07232713 -2.4399815 3.7265959 -5.161923 -2.3125749 12.118277 -0.5816245 2.9167407 1.9806987 1.3001293 6.267017 -6.077762 4.548596 -0.3047878 -11.638225 -0.30088925 -2.545854 -2.1622446 -7.199747 10.489295 6.395353 4.71433 -6.4647565 -1.656059 -1.0018166 10.409621 1.9141994 -1.8047326 -3.2772825 -3.8842518 13.415704 -6.2210484 1.8090241 1.8144006 5.499668 2.9804583 -0.64362997 3.0175698 2.4428318 -0.17496732 -0.9241981 2.4187565 5.7153974 -7.137555 -6.758619 -1.1797202 -4.5558734 6.387504 -1.9886321 -4.860802 2.1088417 6.7934046 -4.6457815 4.86964 -10.567256 -7.1288924 2.0501935 -4.3398504 -3.7274418 5.0514345 5.8110857 12.422689 9.025347 0.35719773 4.745763 -0.9324145 7.0620003 -16.755919 10.308513 7.1685724 -0.26286787 9.457093 5.7038827 -3.4520366 -11.731574 5.209771 9.0592985 0.03466162 1.5161948 1.4652524 16.23908 9.717155 -4.4798427 0.8800253 -0.97990924 5.8233137 7.1582913 -20.308609 -7.9860253 8.546069 -6.5598736 -1.6665686 -5.3849354 -0.80595416 -11.297572 5.2152805 3.5571396 -3.6891737 1.4338557 10.289394 13.867855 -6.64635 -10.110072 6.0784206 -3.696681 -7.316875 2.733997 1.4652753 5.1544247 11.71781 -6.4195733 1.7748175 2.6887329 12.44416 -2.1210055 5.1282234 -5.5420547 -0.6779048 8.344472 7.1919355 -6.2692266 -4.256151 2.2607129 0.1520958 -9.96508 -0.65110934 4.2318096 0.8077054 -8.532535 2.968066 -1.6065077 3.2088194 4.86522 11.462957 4.542122 -4.2201376 5.1207676 2.9172177 8.957564 -1.8778173 5.484462 4.795804 1.5777462 1.3152262 2.767373 6.152751 -1.400771 -2.469392 4.3450403 -4.4331946 4.2614193 0.38546243 -3.3898904 2.69681 5.1068106 -6.42517 5.5783906 -2.3709903 0.0152352005 -5.662178 5.0190907 1.6159906 2.3342555 5.9917755 -9.223654 2.7933156 -10.882147 3.3767982 -1.7079955 1.0727854 -1.2798616 5.253785 0.58950436 4.29803 -0.23122205 -8.104019 1.9269532 -0.9455961 3.5657058 -4.643127 -5.1762543 -8.60052 -3.6742058 0.019038886 -0.9682712 -2.9902384 -2.407966 4.237514 0.29846898 2.8251894 -5.0999713 5.0699162 3.3181248 2.398434 0.17172459 -0.30807394 0.6963918 -2.1313796 7.2622213 -3.448209 -2.516102 -6.228643 -1.747846 -5.321314 -7.2551455 -2.923025 -2.760658 3.9162948 4.9009066 -0.30044267 6.4392195 -2.0950692 -3.5201 -4.5458617 2.5237367 7.2888575 -2.126418 4.938189 -2.1716611 3.8398812 4.0663595 -3.3870997 -12.804593 5.9513 -4.646638 -0.0850835 4.164853 1.9787747 -1.6500648 -0.7088009 7.8636675 8.344631 6.9002852 3.8105707 6.130506 2.7123075 -1.1012281 -8.288053 1.8826504 1.8016583 2.3366008 5.5544243	All-trans-retinyl octanoate is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It derives from an octanoic acid.
129626629	4.9405727 18.538942 3.7121348 -2.4435463 5.018943 -25.973482 -4.761938 12.6179905 11.583497 9.676673 10.948776 -15.065365 -6.6484847 12.905122 8.000104 -7.687458 4.471594 -3.5684679 -29.997087 12.859763 -14.114441 -14.862503 -20.125751 -7.15029 -13.18996 3.9323168 -3.636082 9.721981 -0.63842607 -15.640568 0.5982288 -1.0982429 5.914377 9.137309 18.514622 1.4469496 1.4846187 13.924837 5.2171965 -2.4991746 -14.594559 5.8693542 -5.0661683 -5.2727423 -8.575195 2.8934941 6.832029 0.19923839 -4.5753245 7.9012995 18.061289 -6.654733 10.819469 8.150821 17.285337 -4.3967943 -5.621509 -3.8692043 -10.134578 -5.62122 5.942459 -7.9634395 3.8124266 5.4743605 -6.9477386 3.2335966 2.9309397 1.9402696 1.8075428 -1.3626412 0.9189173 4.295956 -16.464668 2.9365485 -2.9475977 -1.3253301 -20.33224 9.677686 4.2870646 7.693283 -2.7889886 -11.9221525 -2.6261418 4.190207 -1.4768641 -0.28933665 13.572437 6.358441 9.695307 -5.969107 -4.0467753 -3.5476356 2.821277 0.2696035 -6.5747128 -1.201771 14.766634 -2.4864504 -0.3892061 -4.04417 7.1043496 1.846587 -14.959738 0.20543382 4.3507285 -2.177265 6.6275454 -4.829473 5.0953856 13.594952 -9.140711 0.98384356 -3.6978278 -3.0694103 19.984877 -1.911427 1.1214057 0.23613986 15.261026 10.519435 18.068468 -5.4435472 -24.024984 -1.7671496 12.075427 -20.940657 27.079382 11.982458 -3.3072612 14.907393 6.2185416 4.260474 -17.944712 17.930876 27.636614 6.557427 9.161532 -6.329997 19.60058 17.455471 -1.1596513 -1.447611 6.136023 8.579714 25.0907 -11.415277 -5.800045 22.687819 -17.468906 3.6414773 16.960516 1.9210241 -24.057457 -2.042414 -2.4150069 5.8402915 20.6351 12.473747 19.24538 -8.986025 -11.1776085 0.4100842 -16.962452 -4.6600037 8.771468 -13.85775 33.210915 9.144318 -14.009813 -1.352196 9.1495905 4.7295504 15.123012 -6.44012 1.6312151 -1.8831929 14.724591 5.3959146 6.4639134 1.4727687 -4.5505924 1.0753764 -7.9745507 -8.483224 8.44748 -5.3197002 -3.350921 -3.6483893 0.41525003 -5.9619703 18.307522 5.9254084 1.0876017 2.8071218 -8.44932 3.031362 2.6975517 -3.7671244 -3.2106128 -1.9935787 -4.5115724 -10.400958 9.65973 17.515253 6.941001 4.2965417 2.744013 -4.4890804 10.447236 13.971734 0.6184201 4.5354795 -1.6906443 5.629996 -1.1232979 10.394127 0.17652892 8.538737 10.201035 -5.0215564 -0.77426624 -16.170658 -8.845699 5.287251 -9.974007 -12.690133 -4.161659 -5.586091 7.092527 -5.3794546 1.0625818 11.988966 -0.16196106 -0.26368126 -2.4910543 1.511346 12.5300665 -3.5726333 -6.2801585 -4.7169094 2.5386457 -8.785555 -7.7488775 -2.4783313 8.738459 -1.8912042 4.8382626 -4.00453 -2.4544237 -3.5878174 7.9742527 8.894662 5.4501586 2.2062953 2.7454684 12.853993 -1.7135422 -19.228668 -5.9219694 -5.165488 -5.7850122 -6.2922416 0.23750271 1.6361055 1.8340784 -5.139543 1.9593645 5.057432 4.6010017 -0.8864685 2.1040847 6.9698625 12.18041 0.4924433 22.029749 6.5304804 5.2529087 -8.850343 0.6840621 7.335251 5.534251 -11.086085 -5.8373256 0.1959832 9.515279 -13.923462 0.3623009 -9.324561 5.157745 -3.6446767 9.887196 -1.345133 14.627356 -6.74509 6.611779 -12.4235525 -5.1467805 2.9642808 6.5152307 8.020964	1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate(3-) is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is a conjugate base of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate.
22288102	0.50202185 1.1106365 0.066664204 -1.0266632 0.29855788 -2.2532237 -1.090197 1.7740998 -0.66005194 1.091332 0.3651369 -1.1821355 -0.71933 -1.0477765 -1.8680457 -1.2380922 0.07057084 -0.32103446 -2.0635047 0.47076482 -1.9412873 -1.8383408 -1.9228754 -2.0779552 0.02833873 1.3035412 0.35703325 1.1514844 -0.507676 -2.1750376 -1.0046872 -2.0072684 0.6289741 1.8358548 0.8433306 0.39684963 -0.7517131 2.1111398 0.14810908 2.6955526 -0.98473793 -0.8836407 0.16972055 0.12250635 -2.453066 0.8116424 -0.5780386 0.8778119 -0.75818956 0.8780228 0.7579956 0.09810045 1.2420622 1.8326092 0.581891 -0.12630254 1.7633986 -1.1309576 -0.5677645 -1.3145716 -0.1535582 -0.33983523 1.5561643 0.84958667 -0.6483751 0.33007637 1.0661603 0.23728573 0.6535883 0.100666136 1.0313891 1.7402527 -2.1509025 -0.6554355 -1.7752795 -0.83550364 -1.0387937 0.27089986 0.4091689 1.2772182 -1.2704341 -1.988018 -0.9767104 1.164577 0.7455693 -0.3962011 -0.23203048 2.1010923 0.95592344 0.018274195 -0.9594613 1.5677389 -0.96402156 0.8529332 -1.5313789 0.20472062 0.34469667 -0.43469045 0.16821772 0.60192 0.8872455 0.2601084 -0.8328695 -0.92988217 -1.2335546 -0.26378158 0.36987886 -1.0209479 0.6842538 1.1819155 -1.2416365 -0.24394244 -1.8614283 -0.015352607 0.89164346 -0.6351403 1.194341 -0.27414635 0.58346754 1.140447 1.8564523 -0.37153313 -1.8786926 -0.38398808 -0.55663586 -1.5267559 1.6510605 1.7866746 0.32402554 0.9162988 2.1797965 -0.96083647 -0.7385615 1.252451 1.3529009 0.3478479 0.17972198 -0.03406675 4.0345078 0.703738 -0.32299158 -0.005898431 0.27581146 2.2384984 2.1953459 -2.5393143 -1.1653935 2.7278376 -1.8348308 0.92487556 0.91275156 0.77837574 -1.5518514 -0.36518478 -0.6382803 0.7143669 3.123062 1.4285834 2.1564302 -0.39929563 -3.0960135 0.48700884 -1.2148715 -1.7776176 0.79963183 -2.287067 1.9585799 1.091227 -1.2993869 1.0252016 0.45393676 0.71644986 0.70651054 -0.05122572 0.38759118 -0.9037684 2.3723798 1.4956024 -1.1796575 -2.709962 1.8132962 -0.25395626 -1.1752489 -0.046739116 1.90756 0.55451006 -0.6525903 0.38623613 0.4840835 1.5132864 2.8328555 2.5263681 -0.1331377 -0.285836 -2.3603253 0.8392134 0.42401695 1.7212468 0.44831824 -0.9833816 -2.36624 -0.99739194 1.2691095 2.0365188 -0.23386621 -0.58064747 0.30409715 1.0081252 0.4544404 1.025591 -0.74247247 0.22218646 -0.028313078 -1.0879241 1.2084036 -0.38846642 -1.9758118 -1.8447773 0.5405737 0.553105 0.17319894 0.531797 -1.0750723 1.870855 -3.0841515 -0.93659973 -0.38646924 0.3979674 -1.622884 -0.063375846 -0.3992353 0.6032339 -1.9248025 -0.63635707 0.79089636 1.1684879 2.663271 -0.5711535 0.22234419 0.28521004 0.80915654 0.40752223 -0.2602902 0.31726274 1.5507681 -1.4276835 0.44638196 0.9550836 -0.43567762 0.30304056 2.4032733 0.30005226 -0.91314125 0.6648629 -0.043282226 -0.2104784 1.7533413 -2.2660778 0.01701025 -1.2466778 1.4249437 -1.7363735 0.34768465 -0.4966024 1.0461423 0.40408584 0.7153305 -0.21073486 1.6107044 -0.82171744 -1.4975702 1.3756723 2.8868716 1.3887813 1.3403717 0.9266361 0.60230386 -1.0065173 -1.3724953 -0.1242795 -0.93557703 -1.0213455 -0.3092808 -1.6246216 2.209855 -1.0781103 0.6820231 -0.11198297 0.8051413 -0.48250797 3.6942074 0.2543252 1.7229452 -0.6952437 0.046767563 -2.3809464 0.0022941232 0.4874647 1.436046 1.443198	Beta-alaninate is a beta-amino-acid anion that is the conjugate base of beta-alanine. It has a role as a fundamental metabolite. It is a conjugate base of a beta-alanine.
446284	3.322711 7.9092984 0.861227 -5.141523 -2.378865 -4.843971 -6.3208303 0.052262574 -10.962674 7.697787 13.369754 -6.013594 4.955031 2.2972424 2.379577 -3.3970284 6.102326 6.0638113 -11.284186 2.9541538 0.3626821 -0.61102605 1.4014838 -8.025421 -5.2391148 4.867471 1.8474491 11.034224 -4.4047623 -5.9566526 -0.17458647 -5.6443696 -3.9561884 4.2662945 13.582362 7.7120824 0.23150942 8.79593 0.4353839 5.7957516 2.3518302 -8.943578 -2.2744865 -1.4808694 -8.289541 3.3207934 0.13806215 1.6666105 -3.263469 4.2021117 8.373741 6.185393 7.4409213 6.495087 2.1630006 -5.135059 -2.281496 1.2016779 0.55246484 -4.544145 0.8443097 -9.45157 -1.1237308 12.124998 2.465504 1.1486132 2.463369 0.044436097 4.929276 -10.948482 5.058911 -2.1812186 -3.5304143 0.7768931 -0.48485303 3.4049022 -2.9541402 8.500616 4.7484565 2.2864966 -2.9931784 1.1057085 2.9420853 11.565325 2.4901853 -0.72702163 -2.761516 -1.0428493 9.92927 -9.054938 2.1705697 2.9942658 8.711623 -2.9356122 -2.6218967 -0.96553695 -1.2679704 1.1258204 1.1940086 3.5722191 3.802684 0.42289162 -5.531693 -1.0046219 -7.8526063 6.155486 -1.1660341 1.0854555 4.642007 7.012317 -4.4657083 0.9933559 -11.379878 -5.86604 -1.770847 2.7456138 -8.15405 8.585238 6.14647 8.767496 13.572441 0.022051103 4.8064785 1.0147067 10.134364 -18.506493 9.278263 13.457964 -5.9160237 10.883024 9.3456 -7.9730954 -4.5148005 2.0464518 8.16098 -4.327149 3.8952534 -0.19765694 11.387293 4.9521747 -2.440728 -0.0155508965 3.603967 4.4421577 8.292695 -14.897203 -4.1353884 9.650519 -7.6857076 -1.3494236 -1.490416 -2.8195422 -10.739741 2.3449736 -2.2644422 1.4247739 -0.5177274 8.323215 14.0320635 -3.6415298 -10.79076 6.2569003 -0.9059319 -4.4273324 9.660393 1.2127435 1.9277091 10.522687 -3.2149727 5.236745 -0.2076396 6.464305 -0.0075568957 4.3287053 0.28942457 2.8968115 11.533266 2.4954784 -6.208503 -3.5912166 0.3534816 2.7971268 -4.31601 -0.12119505 7.932446 1.963244 -4.6106157 -2.0055306 4.130598 6.722867 2.0477486 9.868628 1.5935495 -1.9362901 3.1057658 6.3053083 7.290452 3.9757643 6.362737 2.8672576 0.35894507 2.4645026 1.8996702 -0.39055791 3.4717565 -5.1925497 1.0747797 -5.798181 3.2155776 -3.0037673 -3.8118722 3.743108 8.055523 -9.714982 5.369074 -4.317621 1.9918216 -8.286542 5.6753497 -4.4934936 -4.2633753 10.499933 -6.7260785 3.8175359 -15.856521 5.708776 -8.55541 -1.8161833 -4.944977 4.984292 5.94193 1.3688889 -0.6598827 -5.7837706 2.9929092 0.8678102 9.996143 -3.068232 -8.815677 -6.843662 -2.9929054 -1.2505305 1.4704278 -1.7585505 -1.1613857 4.320778 -2.422111 0.80346525 -4.4829555 12.739396 9.545765 1.9668808 -1.943987 1.8002644 5.007505 -5.9822326 10.389696 -1.7167108 -9.651204 -6.478455 5.097358 -4.7972813 -4.9386525 -4.079843 1.4059042 2.1274989 7.809303 -4.438031 8.608464 -2.4809506 -5.639813 -1.7466391 0.05554413 2.761843 -3.0720665 12.943951 -0.80452013 2.8427777 7.77468 -5.195253 -7.606253 7.6123114 -2.7592285 2.7201498 6.821532 8.502419 1.4994483 -5.371625 6.9545317 7.7771297 4.326767 0.99846476 4.9822316 -1.2531213 4.329708 -0.54397863 2.3355012 1.0285832 0.72853696 1.4848553	All-cis-5,8,11,14,17-icosapentaenoic acid is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has a role as a nutraceutical, a micronutrient, an antineoplastic agent, an antidepressant, a Daphnia galeata metabolite, a mouse metabolite, an anticholesteremic drug and a fungal metabolite. It is an icosapentaenoic acid and an omega-3 fatty acid. It is a conjugate acid of an all-cis-5,8,11,14,17-icosapentaenoate.
71772279	7.0298 8.585333 1.8835061 -6.8606706 -7.3560457 -12.598848 -6.357848 0.5957641 -0.4011402 8.571694 13.604741 -8.163524 2.5006416 9.750804 5.3770814 -6.7011356 9.731147 -3.793579 -16.600523 7.162037 -3.4974964 -12.536627 -8.006857 -8.056596 -10.995643 2.1182525 7.5987353 17.241997 -1.7386622 -9.988579 -1.0724022 0.029129054 -0.3832431 8.127326 18.53996 3.4220793 2.142184 4.055291 2.9077191 2.845242 -4.312459 3.2958057 4.7276587 -4.4935246 -1.2602451 3.1639376 -0.06854772 -1.1198246 -1.9755628 6.2820377 11.200475 -2.6257842 2.5226264 3.2341485 6.3204427 3.5156887 -3.7472215 5.8466234 -0.8139799 -1.3626597 5.853165 -3.4201026 -2.953941 8.663443 -5.948747 3.743722 4.065996 4.393494 3.900813 -9.787549 5.8328104 3.0200856 -13.734737 -2.0631618 -2.7861478 -6.058616 -14.274814 12.639683 5.4297547 7.328971 -7.667574 -6.0943694 -3.0951211 9.719027 3.5464332 -4.132891 -3.2098746 -3.6577897 10.366266 -4.526139 -0.106790334 -1.6229798 1.9017428 5.1791863 -2.843039 1.0767084 4.9885173 0.91492474 -4.723742 -2.1557508 7.9044795 -10.14059 -10.010907 -1.1445932 2.4297986 6.2429814 -3.8836603 -5.748321 1.5893077 4.0845466 -5.7536993 5.169208 -5.5626335 -7.3296194 8.748149 -8.146109 -3.7648728 6.34781 8.343269 12.001079 8.859084 -0.94896597 2.0138884 -3.7684813 7.275085 -18.278202 14.63924 6.8708034 -6.9696627 9.110055 1.4229208 0.14755659 -14.736762 8.672501 14.9106865 2.7580688 3.0268207 -2.2379649 17.280293 13.812402 -3.3852034 0.11263978 1.2660515 6.3541713 12.328384 -17.426613 -9.145116 10.655229 -5.9804063 -2.688537 -2.9894416 0.15554011 -11.284842 4.1781945 5.7898154 -2.6113358 5.398281 7.781237 14.275896 -8.245606 -13.414122 6.974261 -2.5731568 -5.2601805 1.9792598 -1.1437489 14.576441 11.988953 -9.395506 -1.25009 2.7840676 13.47109 1.8887388 4.9934955 -4.846328 0.23579676 7.107003 9.81417 -2.2524228 -0.23629001 -1.1680545 0.13455603 -13.805061 -1.5390133 0.4977188 -3.211115 -8.022379 -0.527013 -1.948446 0.13882303 8.841704 9.045332 6.7910314 -0.93106323 4.3605757 5.5535727 10.861458 -3.9975958 4.1414347 3.8418732 3.050817 1.8819678 3.9861734 10.893478 -0.637452 -0.8170546 4.779086 -3.1990776 5.7983193 3.2503827 -0.2711937 1.6044569 0.11738073 -3.828078 4.84533 0.47943807 0.2612509 -5.155968 2.8456376 1.0296036 3.171655 2.1158733 -8.353347 3.82797 -5.4028764 -1.8822322 -2.7295134 2.409549 2.4384327 4.898753 1.0457356 6.315021 1.9426 -4.257725 0.79328287 -1.483312 2.9353833 -5.1066804 -8.231626 -10.244341 -4.5178347 -0.71559286 -4.7297134 -1.8725742 -0.0016033947 3.2496572 -0.6963074 1.6561759 -5.5993714 0.19641107 4.061374 4.314169 -2.576268 2.964765 2.191478 3.9372716 5.414145 -6.423519 -1.6047918 -3.0371113 -5.1371326 -4.861453 -5.125914 -0.46071303 -5.6741633 2.9784408 7.5594997 3.3174853 8.068647 -1.7237816 -1.7044799 -2.7125874 3.0472784 8.696828 2.6389775 5.557707 -0.29141408 3.08379 2.2041855 -0.47538963 -11.071515 4.7529798 -2.267025 0.031919375 4.023053 -3.0781794 -4.525675 -1.415796 8.649205 7.50266 6.9385095 -0.04410212 9.29502 1.2463156 -2.4602482 -12.202908 -0.44593424 -0.8608619 5.4700193 4.8449984	1-O-(all-trans-retinoyl)-beta-D-glucuronate is a retinoid glucuronide anion that is the conjugate base of 1-O-all-trans-retinoyl-beta-D-glucuronide arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a 1-O-all-trans-retinoyl-beta-glucuronic acid.
54671718	1.3584484 7.2981496 -2.9212878 -0.8404803 -5.375159 -5.992216 -4.0228367 0.87287253 4.741599 7.110426 2.3248122 -3.5423691 -1.6628574 11.000271 1.4282258 -0.14359602 9.119574 -2.8035173 -12.46926 5.0511518 -1.2552345 -10.572033 -7.3965173 -0.53142524 -5.6393375 -0.51740015 1.8558333 8.933631 2.0590663 -4.2047133 2.2208426 -3.0413408 -1.3105474 5.0594177 8.878312 -1.1005406 -0.49365106 5.6392903 -1.9194392 -1.8144515 -3.8557448 5.669244 5.8347783 -3.3174517 -1.0828425 -6.214422 -0.2442641 -0.5118094 0.0143989995 6.8424087 7.3801723 -4.9332914 4.696791 1.0607809 5.7082977 3.3583546 -3.6881056 2.8905106 -1.4554919 0.7788257 4.154532 -2.8723319 -3.7582712 9.634523 -3.5058267 -0.027282119 4.6350603 5.1291513 1.5208392 -2.4363732 -1.2647492 1.6304082 -5.715502 0.35674933 3.208396 -2.4752076 -7.5647025 8.889716 4.779643 5.729975 -4.957225 -1.910048 2.000918 5.3160872 0.93855464 -4.1991568 4.135412 -3.3102305 8.410155 -4.5431767 0.2576704 1.5509682 -1.3584383 2.1107597 -4.2155623 0.87264204 4.7564077 2.002356 -1.4538418 -4.3795505 3.5813992 -6.710386 -8.871324 0.52521807 5.822722 2.9486625 -1.7692621 -4.837752 -1.3350295 3.058925 -4.1470103 2.158247 1.3410404 -2.045387 7.5331855 -4.7614985 -0.2695292 0.2539982 6.0667152 4.8172927 1.4869508 1.1299018 -3.6815383 -3.581761 4.715266 -9.825017 8.34718 2.3022065 -3.9862528 6.9475355 3.3465667 2.171095 -9.439372 4.1768336 12.517559 3.0030327 3.143577 1.5858598 7.491134 9.032829 -2.426932 -2.2667608 -2.6765716 2.8313763 7.322252 -5.229782 -3.6014504 5.1505837 -7.457746 -0.73171663 0.6550302 -0.05746697 -11.331752 3.634321 3.5809035 -0.6169194 8.109663 4.549192 5.0303707 -5.404438 -7.9714155 2.7424753 -2.9004374 -2.848937 -2.9677753 -0.93056923 12.313381 5.3116393 -9.054179 -2.7749958 1.4092096 5.9275527 3.677514 0.985258 -2.3740716 -1.790118 3.617056 7.4300747 0.77627397 3.5205839 -1.7160475 2.24609 -7.5455227 -2.0146887 1.1074554 -3.7385976 -6.1051326 0.5084491 4.296673 -0.22291484 4.876336 4.305675 0.8855602 -0.031345367 1.3358506 1.089551 5.3185806 -0.84504724 1.8101913 4.660189 0.88728786 -4.1066566 2.3990197 7.805601 3.0214248 0.87720275 2.9628434 -2.6967216 5.070573 5.033705 2.6059246 1.0289668 -1.6503896 -5.754562 -0.592565 3.679392 0.15534252 -0.9867508 2.3805475 -1.0506227 0.13755155 -3.777355 -2.1235995 4.563546 -4.651744 -5.5462365 -3.2001681 0.49288684 1.627642 2.200246 4.1831775 2.8928244 4.8341064 -2.0648074 0.283319 2.2247245 3.4943862 -0.7793514 -4.174712 -6.8251724 -2.9594998 -2.4996512 -4.4663544 0.11177859 0.25712514 -3.2859428 -0.31040812 0.038906813 -2.985503 -6.0880723 3.4773479 3.7170575 -3.8608239 3.463035 2.3278074 4.3731136 3.438081 -5.670325 0.02819033 2.1853287 -4.907349 -1.7370261 -2.295832 -3.4568508 -6.3988614 -1.1274486 2.312422 -0.09210983 2.6329834 -0.22299896 -0.54206955 -1.9589726 -1.1566651 5.719303 4.4787273 -1.7874316 0.35356063 1.779311 1.4426723 -2.666829 -10.569191 -3.3938844 -2.1631248 3.3781424 1.4856027 -6.549694 -6.2611113 -1.6121857 6.4124413 2.9250677 0.95954955 -3.5774822 12.281931 1.518763 -1.3632746 -11.418912 4.178878 -3.3566031 1.3574678 6.809196	2alpha-acetoxy-4alpha,6alpha-dihydroxy-1beta,5alphaH-guai-9(10),11(13)-dien-12,8alpha-olide is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.
119058218	-1.7311673 5.4833903 -0.4241289 -2.3287814 -1.6911227 -10.514184 -6.909372 0.5519305 -3.236105 4.1265297 12.499084 -9.284189 2.7120893 12.131722 7.2163677 -0.608901 6.0692663 0.55232054 -13.224811 7.848928 -3.8059132 -5.580514 0.006229952 -7.9043865 -3.7493072 1.6099873 2.3886042 13.901645 -2.108214 -3.3874598 1.5876904 -3.947325 4.4437494 6.5504174 5.3555355 4.356066 2.8900032 3.3561823 0.9814552 -0.75054896 -2.2194285 2.6051526 -0.15437296 -6.778765 3.5494342 -5.4840107 7.169519 -6.9401264 1.555977 4.297721 8.465491 -2.108609 4.1860924 3.3598967 1.0638697 2.4496982 -7.183553 -1.8343511 -3.0654821 -2.0418296 -3.1936967 -0.680648 -4.813551 5.6223326 0.08487624 -2.6861963 2.5665889 2.3343542 3.2590039 -1.5647969 4.020233 1.063158 -2.7609334 1.1187925 -2.7351503 -4.35687 -11.478711 11.892962 8.655464 8.371171 -0.18859863 -5.6271944 -0.2513152 0.32487953 1.791259 -3.2569048 -5.881961 -5.0523033 10.432463 -3.520633 -1.8308192 -4.363674 1.6638942 0.9016539 0.5412378 1.0202827 3.0039446 -0.15879595 -4.1603923 -1.5162592 2.5769897 -8.830926 -7.886186 -2.411239 3.0575135 3.89191 -0.6966508 -8.550536 4.330503 1.0866581 -4.432037 -2.2115755 -5.969264 -3.4374278 8.787197 -3.9435153 0.8733939 1.5409602 3.0979686 6.162565 7.1281934 -0.9081409 -1.9285114 -2.288696 9.473003 -12.431561 8.610606 6.2735057 -6.4617934 2.955158 2.27812 0.014058828 -10.637152 1.6565742 9.882441 6.1478467 -0.2934112 -4.692554 5.5176516 9.118889 -2.5893934 -0.4959021 -1.0772212 4.7306833 10.12263 -10.338351 -2.6734307 2.120343 -5.8539853 1.3973677 6.1412716 -2.251092 -14.275013 2.4508488 -0.7339011 3.1840255 6.00236 0.13840927 3.4371774 -8.626603 -7.9891634 2.6970878 0.0660142 -3.6158068 9.459804 -3.0516145 9.502143 8.369507 -5.5372677 -4.7121053 -0.35688767 4.787421 5.7467985 -1.2176449 1.8506194 -1.7792896 4.074743 3.1390011 -3.539954 1.5147038 4.6225634 -1.5240563 -9.917502 -4.4817057 3.6283474 -3.9618943 -7.47786 0.79574084 0.010072798 1.6239303 4.0161104 -0.29374856 3.2762268 0.73047984 -4.462189 1.7893206 6.758052 -4.058358 1.3628676 0.42251506 3.2671456 -5.270639 3.639017 4.7894144 1.0159627 -0.8974544 -1.492909 -2.4396546 6.401205 2.5699587 -2.995448 5.1827283 2.055939 -4.930618 4.920835 0.025394231 -0.06861211 1.4519272 0.37359905 -3.092996 4.993821 -6.040355 -7.995161 0.8907195 -6.204849 -1.717723 4.667103 -1.3740702 -0.1644516 -2.5373158 5.0574226 10.185268 1.9404665 -2.963212 -2.5225809 -1.2287441 -2.5674703 -1.4113101 -2.771479 -3.8251934 -0.5956403 -5.8186183 -3.7960973 -1.215883 1.9320441 -0.26309347 0.7242336 0.7239114 -3.5471697 1.5589112 1.7328614 7.6263638 3.710092 2.0991013 -2.838287 -1.1759734 4.362441 -6.8706427 -0.25276938 -5.03316 -1.3645732 -6.9160657 -5.2660594 0.8900091 -8.731857 1.7436078 0.8172693 1.3576045 1.5353264 3.7946777 1.2684196 -5.3352027 2.0012496 9.468971 7.323656 -1.6337187 6.051369 6.738631 3.100218 -0.6950691 -13.4168215 -3.6055605 -7.767403 7.181893 6.9263144 -4.5408792 3.4992547 -1.4845086 7.3018146 2.2335865 0.69873565 1.3253747 8.059984 -1.8759471 2.2529702 -4.405118 0.62388116 -3.1429045 3.3557303 6.6625032	(+)-DCA-CL(1-) is a monocarboxylic acid anion that is the conjugate base of (+)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (+)-DCA-CL. It is an enantiomer of a (-)-DCA-CL(1-).
95961	-0.5247245 2.7069821 -2.7527587 -0.4192015 -0.7089265 -1.5900538 -0.5816718 3.2756622 3.1625636 -1.0271704 1.6190895 -3.951342 0.4763527 7.73367 -0.2557002 -1.4766046 2.468356 0.071597576 -5.698237 2.9620655 -1.7411191 -1.8116491 -1.7337506 -1.0737139 -0.7585987 -1.7659552 -0.07247877 3.1712074 -0.67769146 -3.8975515 0.26380748 -0.58001333 2.0264122 2.999218 2.2605844 2.499399 1.6288152 1.2577169 -1.6161678 -0.87533015 2.0361176 1.6508946 0.6801688 -3.2070231 -2.344992 0.43631044 1.7191505 0.1435627 2.6295452 -0.43456465 2.4685946 -1.9561611 0.10897556 2.465063 -1.0956591 -2.838568 -0.20844422 -3.9751801 -2.6367898 -0.4261262 -1.1396217 1.1833473 0.79149467 0.7357321 -2.5441284 1.1719774 -0.9618539 3.214683 0.1766732 0.4564822 0.64902794 -0.3417751 -1.7657262 -1.5279745 -1.0619504 -1.2153912 -2.6535697 2.418075 4.0005503 3.334032 -0.046225466 -2.6439662 1.8860793 2.712495 -2.140334 -0.23251095 2.2541776 0.5231905 2.112435 -3.7383156 -2.2410634 0.4315122 1.2074157 0.8635078 -1.2021236 2.2507691 0.35811478 0.38791528 -0.92128855 0.18710716 -1.9586215 -2.1363842 -3.6675038 0.3101346 2.5353844 -0.4352818 2.2102275 -1.9325998 -1.21479 2.1064548 -0.9446935 -1.2345985 -1.2097591 -1.7317306 2.8904386 -1.1961291 2.5879838 0.4807663 1.5454612 2.6185637 1.7693913 -0.23296495 -3.4225 -1.4763936 2.3407946 -2.5098007 4.3374157 0.6100018 1.1871023 2.6763947 2.8746605 0.5407594 -5.043563 2.2563245 5.3671966 0.9208914 3.057703 0.5636705 3.4611301 6.026741 0.902969 -1.5495441 -0.79792154 1.8143837 5.412199 -0.7775631 -1.1210973 3.771969 -2.5899854 -0.8629149 2.550446 0.15146233 -8.563462 -0.10786258 -0.95517105 -1.4929299 2.615799 0.95824057 1.1072358 -3.2288632 -1.1786785 0.26761472 -6.393621 -0.9896182 1.6784121 -4.1386657 4.6761146 2.7366037 -2.312188 -1.2089603 0.4044512 -0.06185416 4.059494 -1.1480461 0.95468247 -1.9549571 2.6393414 2.1556017 0.8016893 2.4611948 1.3119847 -0.30061316 -0.24660459 -0.37064144 2.5520926 -2.9493299 -2.6636715 2.7558465 -0.4237187 -0.6757175 4.0350714 0.45542723 -0.64428043 -1.3197862 -1.7344743 0.3677765 -0.47242248 -1.9123294 -1.2844841 0.46506983 1.0802253 -3.0515213 0.59584635 0.9426384 0.78850573 2.7102163 1.8561876 -2.8420448 2.5220003 1.3741912 1.63948 2.4201338 0.7401116 3.9047158 1.3577098 0.5743406 0.16633606 2.6722157 -1.8551755 -1.8315347 -0.24083222 -4.687096 -3.1771314 -1.170317 -3.1537523 -1.4987037 1.5379982 -2.8284476 -0.34511358 -3.4999495 0.2369361 2.79211 -0.3503279 -0.0060971677 -1.8858547 -1.2257353 -0.014560021 0.43168303 0.4411155 0.2592836 1.2349094 -4.420071 -3.512778 -0.6980439 0.2684194 -1.2709434 2.3510258 0.7040334 -1.9985696 0.2935053 2.07447 2.5249405 1.5295668 0.3360741 -1.7079165 0.9377271 0.9538862 -2.4605904 0.27869022 -1.8231707 -0.094848625 -1.1499313 -3.7979972 1.51236 -3.2265625 0.4680428 -0.37974435 -0.18988101 -0.7046578 0.56305754 2.2662628 -0.9985318 -0.17261091 2.179796 2.5033648 -1.1627693 1.8137184 0.95902354 -0.7835661 -1.6962451 -3.016889 -1.169203 -2.4519432 2.3530953 1.3260397 -2.0409017 -0.7480713 0.66814995 1.833182 0.62750566 -0.40670526 -1.3430552 5.164205 -3.261347 -0.9988319 -3.105225 -0.7375381 0.57383883 -0.20515895 1.080282	1,5-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 5. It has a role as a metabolite. It derives from a uracil.
5283170	4.4653077 7.790794 1.372755 -5.7986526 -2.1554992 -7.249533 -4.9671454 2.510479 -8.88411 7.4047003 11.298546 -7.099852 4.934307 3.4087842 2.510816 -4.3890657 5.2369027 5.6731973 -12.903058 3.869096 -2.765504 -3.2937853 -0.6743368 -10.047814 -5.6701446 5.9445715 3.9685647 13.440625 -6.2087393 -6.465041 -1.7196958 -4.783681 -3.2649236 5.678284 12.519351 8.022939 -0.7076961 8.337954 -0.14747505 5.832193 1.275181 -7.4337726 -0.8626642 -1.1451535 -8.683431 2.9117332 -0.6722872 1.3847065 -2.691639 2.8681767 7.0913124 5.6052322 5.9918656 5.954159 1.8654903 -4.9279466 -2.1373096 1.1052872 1.8069139 -5.2656198 0.62482566 -9.171106 -1.2845255 11.204428 2.7429748 -0.21515098 2.191202 0.18304513 5.7560487 -9.461987 5.7344713 -0.695783 -6.0139627 2.2816207 -1.098215 2.3131704 -5.6361895 8.477721 3.3199615 3.6122477 -4.366291 -0.28112325 1.9658031 10.742897 1.8918369 -1.6548752 -2.6104953 -0.06652866 10.1905775 -6.7774653 3.143905 3.4029505 8.005811 -2.026907 -1.8482434 0.35589206 -0.6163094 0.10352613 1.3089569 3.066077 4.200588 0.99272186 -6.187864 -2.3402472 -6.5364537 6.294101 -2.1243465 0.9072214 4.6898513 7.67369 -6.0384426 0.58358145 -11.57995 -5.1458697 -1.5927693 1.8298825 -6.926936 6.711076 5.738535 9.907075 13.127836 0.752122 2.628042 1.3042153 8.214415 -18.367325 8.902387 12.269736 -5.140116 8.989608 9.767343 -6.465154 -4.289953 2.2214465 7.8819027 -5.7161603 2.3035533 1.3420589 12.69511 3.8214574 -3.947271 0.9091813 3.9304538 5.55215 9.310614 -15.041909 -4.7833056 8.495915 -7.292625 -1.1028144 -1.1684494 -2.175697 -9.956174 2.9495795 -1.0670239 1.5435516 0.06850205 9.66701 14.532486 -2.2415986 -11.461755 6.8496566 -0.69556046 -5.706238 8.084066 0.5471426 3.9152222 10.219423 -3.6791954 5.474981 0.5093071 9.240516 -1.4916217 3.4771838 -2.2576597 3.005005 13.928546 4.0248265 -7.200408 -6.010373 2.188043 1.8968487 -7.2858844 -0.5509007 7.1762085 4.099427 -5.6253386 -2.0384355 4.4090605 6.9687905 3.6576104 11.902188 1.820017 -3.773881 3.02689 6.6107564 7.4727497 3.9007294 6.8254647 1.7673231 -0.5853741 2.1327837 2.5101404 0.022538677 4.0336447 -4.7936044 0.99876213 -5.359564 3.8825982 -2.6296272 -2.692096 3.009166 6.2905965 -9.692206 4.532077 -3.9702706 -0.3741703 -6.587559 7.1245537 -3.9446416 -3.1698127 9.403571 -5.112603 4.908233 -15.372253 4.023783 -8.139712 0.6091257 -4.3797994 6.2212634 5.3403997 2.1532404 -0.49013567 -5.094703 3.066457 -1.3989357 8.939754 -3.9986506 -8.212902 -7.882022 -3.1761534 -1.693078 1.3914077 -3.5103884 0.24477983 4.9981303 -2.3842478 -1.1333214 -4.6133265 9.823515 8.618203 1.9102471 -1.3166765 2.297643 3.6103942 -5.2656474 9.89193 -2.1056128 -8.807142 -4.786162 4.7027054 -6.405948 -3.3766758 -3.7021513 2.8267574 3.0164073 8.629434 -3.760137 8.144103 -3.3134835 -5.6872616 -2.011224 0.76380175 2.8263607 -0.61946034 12.3399105 -1.1983085 1.8624349 6.364263 -5.4405394 -7.9418826 6.2350245 -3.9771972 1.286827 7.9859633 6.472698 0.695586 -3.2320912 8.386393 6.8869343 6.0299115 1.7694658 5.1088505 -1.5855025 2.5512269 -1.5754992 1.9230883 2.0962603 3.613315 2.5230553	8(R)-HPETE is the (R)-enantiomer of 8-HPETE. It derives from an icosa-5,9,11,14-tetraenoic acid. It is a conjugate acid of an 8(R)-HPETE(1-). It is an enantiomer of an 8(S)-HPETE.
50908215	6.5011673 4.3180327 -1.95889 -2.444641 -6.7180943 -4.2925773 -5.1950336 -1.2743673 4.1277666 10.3457575 11.83572 -8.342137 -3.0704417 12.910854 4.66761 -2.0069647 16.187323 -3.1937509 -11.802156 4.2743278 -4.7058372 -15.403388 -9.408576 2.4724343 -9.892439 1.3757576 -1.3091339 18.94878 0.90364736 -9.596344 2.8825643 2.3109465 -2.7334538 6.8783402 12.68208 -0.6088652 -1.1054243 6.1473055 -4.509931 -1.9806589 -6.1939626 6.7772703 17.25376 -7.0611105 -2.545013 -3.2122495 1.9955174 -1.6224715 -1.1617546 5.412945 8.248911 -7.24375 6.9732738 0.4480827 1.9580702 11.469333 -1.4384586 7.177342 -2.306729 -1.3181897 10.240381 -8.567628 -3.543924 14.267832 -6.1224756 -3.0242803 6.173031 4.256774 4.0318975 -3.72533 -9.301631 0.75533223 -10.268178 -0.9992245 5.9679394 -6.0502706 -0.9959873 12.791006 4.5832057 6.6288905 -3.8492694 -2.0321696 -1.4547979 10.591092 3.487656 -8.956798 4.3585777 -6.731757 13.549013 -4.647276 5.997733 -2.801224 -4.5238185 1.8795741 -1.8951956 6.7147713 0.6046973 4.390794 -6.6461396 -5.349865 0.722473 -13.858176 -8.177895 2.1911318 7.3534856 7.670452 -7.833227 -13.703261 -6.1881905 11.497991 -11.245971 5.092247 3.9585454 -0.83540314 9.253215 -5.688197 0.38321552 -2.413036 6.999417 10.63479 3.163725 4.3278446 -3.6000984 -2.9453557 11.196219 -15.832421 12.878486 4.364729 -4.4688 11.061138 3.628689 1.5667906 -11.877113 3.6782036 10.698291 6.3396726 5.6366544 4.8352127 11.367806 9.885649 -6.9530644 -0.59433985 0.15527472 5.9222994 3.0116305 -9.333815 -8.374498 6.1036453 -5.2370086 -2.891388 -5.782092 -3.9224916 -9.125805 3.6911075 6.2563457 -2.3047185 5.240694 5.2288017 9.55187 -5.959124 -6.1857753 3.5519888 -6.885493 -6.154262 -14.12512 -0.76400375 13.434951 4.649689 -10.802368 -4.53617 2.4164577 9.116935 0.680752 2.6807244 -3.6501548 -5.665839 -1.9908514 8.853162 -3.1977658 2.7183068 -3.9865868 6.944979 -10.944244 -1.8529426 5.8811316 0.98967034 -9.639507 4.1695366 3.436551 2.8716767 9.4547 6.5757184 5.3207583 -7.550655 7.2461624 -0.13405722 11.127099 -0.6562257 2.175636 5.304741 2.26751 1.10265 5.1381483 11.351189 4.0376844 6.5149755 8.075369 -0.92154187 3.2312734 7.2162523 -1.070189 -0.7179486 -7.3034945 -10.8576145 4.234347 1.9605607 -0.011897668 -3.0959134 0.4722958 4.325675 8.093995 -7.163677 -7.2418084 -1.1954441 1.465406 -9.547224 -2.958931 2.551881 1.8848523 9.195895 -0.4227236 3.3615587 5.179255 -5.033474 1.7464325 4.322844 4.8241844 -0.21642277 -4.0555496 -13.23518 -6.445604 1.3379359 -7.3631463 3.5053144 -8.729329 -3.8429117 -1.1985205 8.035702 -6.8203406 -8.083661 2.1125205 2.5401173 -3.1551275 2.0311253 -0.4680984 11.220793 5.970141 -3.7992926 3.03268 -0.27620786 -8.50593 2.4312031 -6.7187395 0.45406243 -5.913929 -6.5606875 0.96071863 -2.254624 6.5113025 -3.347273 0.57249075 -3.9038723 -4.884439 11.820749 9.893807 -2.8608108 -3.2299495 2.5889094 -2.5285244 -8.221777 -14.146662 -4.898358 0.41281947 3.4396203 -0.24808241 -6.8316875 -14.567737 0.4612191 12.164894 5.968241 6.248201 -1.5570413 16.829039 2.6558654 -5.2019463 -15.4795685 2.8140845 -4.2266397 1.4032913 8.23376	Aglaiabbreviatin B is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a butenolide, a tetracyclic triterpenoid and an acetate ester.
70680289	5.893401 20.94547 3.733786 -9.682666 7.2846527 -26.459095 -2.8243215 17.569096 3.8053038 13.605302 15.5725355 -18.904114 -1.3529854 7.8741403 4.4670987 -9.630731 5.8195767 0.6165209 -36.245728 13.659594 -22.520508 -18.798868 -19.598978 -21.965412 -17.201214 10.3007765 4.4113 21.86076 -9.751045 -15.619063 0.94562685 -2.1302955 2.9156468 18.67865 22.308662 10.222264 0.8189299 24.486727 -1.9207965 6.326545 -13.008724 -3.4068067 -5.6068645 -9.127254 -24.763449 -1.2066418 6.1690364 2.0083997 -1.8868985 13.687335 22.807608 0.91299367 14.348089 13.703128 20.10804 -8.595687 3.8850665 -1.6453453 -7.8369436 -15.04161 2.800918 -17.963427 12.724978 22.966845 -2.8009748 -0.6720817 5.8755474 2.2651534 6.1864285 2.7504592 -0.08399145 8.0708885 -23.588793 11.651136 -1.8929211 2.362775 -18.370413 12.143413 6.26931 7.9078784 -11.551594 -9.315809 -1.2165663 12.384955 3.196763 -3.3787255 14.21722 7.665183 22.400534 -13.281614 -4.242571 1.2235909 9.865564 2.9571016 -5.7103515 -0.40547964 14.317841 -1.9057306 7.632226 7.4788446 12.435119 11.082499 -13.8462715 -1.8713478 -4.7096486 0.075525045 1.5970333 1.2828335 8.83259 25.957352 -19.767944 -1.8958068 -15.95362 -3.0797706 13.650994 -3.8405166 -2.7120502 3.89941 15.14865 18.632895 21.768368 1.8471295 -28.621187 0.34085315 11.714143 -27.982498 31.581385 19.950281 -3.3007822 22.277985 19.695618 -3.1603425 -19.77225 20.784506 28.880955 -1.5943012 9.724078 2.6219616 33.61377 15.282252 -5.7077875 -4.906173 4.4482017 19.133337 31.894506 -30.304949 -9.949582 30.599705 -28.053658 4.451288 17.423721 -0.8108282 -27.225857 6.6723742 -10.1909 6.603932 21.837605 25.54186 30.21092 -12.258146 -17.848303 2.0691962 -24.98311 -13.810817 11.197982 -10.091939 32.647316 16.140257 -17.175865 0.4706427 7.750182 16.0322 11.164387 -5.8536425 -0.21169247 -8.214667 30.059298 12.166664 -9.943935 -11.671052 2.9369204 -2.1322675 -8.313221 -0.73731303 19.29553 4.592826 -2.9468513 -3.1903267 5.1932106 4.169424 17.086407 17.594957 1.5119164 -6.2913346 -5.222124 7.5899405 2.72444 0.72310674 0.2503954 -1.1166458 -11.233418 -10.514961 14.057808 18.168255 3.3489656 -1.1582183 3.403781 -3.442279 11.982063 13.034926 3.0276916 3.3756235 1.6410987 -1.1130985 0.73281384 11.728754 -9.617819 8.53821 16.61585 -3.0638514 -5.583686 -6.87174 -10.556207 9.940585 -25.462702 -9.046705 -8.061526 2.6370087 -2.5535166 2.7815988 -0.2780503 13.586457 -10.953667 -7.5337715 0.20949045 1.8789328 22.737656 -3.305423 -4.9277263 -4.2532034 4.1540937 -0.61101985 0.55011654 -6.231741 13.743427 -0.24825692 2.330883 -10.497333 -6.0427547 1.5617107 17.04278 7.120955 4.386046 2.3838708 -2.3951335 6.684983 6.791759 -23.649057 -8.85689 -3.8235185 -2.726705 -11.785033 -5.016179 -3.580033 9.215403 -3.37825 9.0627775 -0.72461194 12.032481 -8.09231 -2.8363621 2.9541712 12.749673 -1.104591 22.63065 10.860768 -4.80546 -14.3766985 3.062813 -0.7055789 -2.1899867 -6.637707 -9.621121 -0.27592924 16.780207 -8.20031 -0.29354277 -6.038908 12.453265 -2.4503188 18.45755 -2.7935724 17.766176 -6.718297 3.031996 -21.843018 0.3217333 7.834419 8.470291 9.934647	Isopalmitoyl-CoA is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).
5282748	2.029145 3.208792 0.829014 -5.283212 0.52926093 -3.1442382 -2.3297524 4.078673 -4.9909654 3.6533225 4.5370784 -6.1354256 2.0919259 -1.6279367 -0.8259516 -3.653309 0.82412124 4.5243483 -7.3549643 -0.18217881 -2.7776046 -2.4577942 0.4979397 -9.952885 -2.0299172 5.4995556 0.69822735 7.4400897 -4.6636443 -4.903145 0.10338116 -3.7271318 -0.33616298 5.169775 6.1705317 5.281579 -3.168213 10.314167 -1.2242854 5.9290924 -1.1333245 -6.556461 -0.4107394 -1.70577 -8.022876 1.1300807 -1.5723603 2.305858 -0.9164576 4.4102063 5.1347203 3.320088 5.086044 5.290023 2.5961664 -5.4292464 0.43744418 -1.006787 1.0528636 -3.1071074 -0.64634883 -8.372139 0.38985172 10.164721 3.9998672 0.622099 -0.16759199 -1.086175 3.3410814 -3.0613847 1.1767527 -1.2946975 -3.7581549 3.5858035 -1.3461679 0.4146965 -1.0176265 4.958613 2.014728 0.87894344 -4.619825 -1.2365754 0.797221 6.5340385 1.3785203 -0.5188187 0.9346213 1.8228537 8.812132 -5.4101567 1.8372008 5.081512 5.536754 -1.0081412 0.21557556 -1.019338 0.6756253 -0.18851192 3.705218 4.798363 3.4760752 2.7573037 -4.402755 -0.84667957 -6.664991 4.8209133 0.57771605 0.9369872 3.2671134 6.540962 -3.5790164 4.1283836 -7.3417997 -2.3601532 -0.3897735 -0.32994297 -1.6708207 4.060666 4.477051 7.8857875 9.077993 2.5711458 -2.7775304 -0.33062044 3.5635126 -11.986783 5.379512 8.67283 -0.5906924 5.516609 8.816126 -5.816164 -3.2581344 2.5024197 5.5368743 -2.4648056 3.3505201 2.0450842 11.078788 0.82553536 -4.945325 1.2080626 0.68148434 4.04701 7.947844 -12.493221 -4.52836 7.9559646 -6.927591 0.86538357 1.0405555 -1.0656767 -6.815639 2.561475 -3.3142738 2.467627 3.9647293 7.835758 11.813795 -1.1336412 -9.099741 2.7531188 -3.6659904 -5.419572 6.0057554 0.34740445 4.1558785 7.896469 -3.8429976 5.5299473 2.9838016 6.3511405 -0.49586555 1.6790268 -1.7745368 0.16214544 10.52406 3.6678066 -8.753775 -8.506064 1.2609657 0.8765481 -3.8757107 1.2031902 6.3664665 3.8255403 -2.68579 -0.09663771 3.778617 6.8021135 2.0267415 9.926428 -1.6233454 -1.1310256 -0.009197284 2.1577022 2.4370377 5.1524477 4.7050104 1.3332819 -4.801074 0.12635025 2.4275317 2.5254748 0.7205236 -5.8733573 0.95368105 -0.5769069 1.0206343 0.21597862 -3.4167402 0.9227996 4.499697 -8.123441 2.496882 -2.554945 -4.7176204 -3.0118287 6.942562 -3.1084006 -3.0590367 6.153728 -4.9068947 4.5065804 -14.09517 2.466554 -4.356105 0.5564083 -4.946769 5.2086244 0.97746205 1.1825496 -3.7012112 -3.6746144 0.6537059 0.66612065 8.649037 -0.49295056 -4.1368456 -0.82769024 -1.6044658 -2.0855227 1.9611897 -1.1956416 1.5838671 2.265105 1.583622 -1.4632624 -3.8976629 6.72647 5.822639 -1.0096195 -1.6645905 1.9082174 1.6820962 -2.960682 6.33497 -5.127526 -5.8371053 -4.2724886 1.7505839 -4.91531 -1.8458716 -3.0727954 3.214731 0.7305027 1.9901361 -5.3366246 6.0799603 -2.5988965 -4.4322743 -2.798204 1.6120613 2.5872838 -0.562376 8.919696 -3.1013656 -1.9886256 5.056444 -4.0680366 -5.412148 1.0785 -1.7208337 -1.8916532 6.313921 3.6479924 1.2319932 -1.6246804 5.677097 5.2859287 6.5368247 1.3339885 4.4894443 -0.41715863 2.6838536 -4.5809493 4.3917956 0.07852388 3.240379 3.8967893	(9Z)-heptadecenoic acid is a heptadecenoic acid in which the double bond is located at the 9-10 position and has Z configuration. It has a role as a fungal metabolite and an antifungal agent. It is a heptadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a (9Z)-heptadecenoate.
161276	-1.5348165 7.904013 0.9140042 -0.97896373 -2.3583817 -13.385853 -3.5314364 -0.81205666 4.507834 5.8746777 1.6060748 -4.004466 -4.6273737 8.729597 4.0827556 -1.8673967 8.365276 -3.8452058 -17.238419 9.399496 -3.715106 -9.915168 -8.071894 -5.024851 -8.957014 1.4519265 1.5626673 8.23946 1.1680776 -4.7741423 1.1926274 -2.8769786 0.8508227 8.335795 14.512679 1.841717 -3.002264 8.993503 0.70682436 0.6782105 -6.2597494 0.5953227 0.48719174 0.2756598 -1.3676112 -2.477301 -0.65926605 2.0419128 -0.82407534 13.861873 7.793143 -3.4664931 8.308626 1.6840782 9.33353 1.4393823 -3.3697627 4.1054587 -2.5614104 -1.2035629 1.085505 -6.495425 -2.424562 8.343655 -2.9837043 -1.0926496 2.6043348 3.8066068 2.3738303 -7.174714 1.1248891 4.489917 -6.5180836 3.1013212 0.6246471 -4.113301 -13.699015 11.658728 0.96236086 5.590069 -6.6943445 -5.504039 -0.70080215 4.729928 4.1445985 -2.8479905 3.0562828 -0.22042574 6.9316225 -4.8784204 -1.4588083 3.3993173 1.9410672 2.4347475 -2.4817054 -3.2592251 3.1831684 1.1396663 0.6988619 -4.364776 6.1151085 -2.9389532 -10.004079 -1.8082652 5.674421 4.306577 0.051452152 -3.0779364 1.1543847 4.0214734 -5.0011435 1.3575053 -1.7043967 -1.4029155 8.675167 -5.939346 -3.2302747 3.5315793 7.766406 5.2698164 7.9683795 2.6351843 -6.9325194 -3.5287013 6.221105 -16.569672 12.554557 4.0481234 -9.118958 5.278137 2.192154 0.43249145 -9.328399 10.216487 14.680415 3.8139195 4.2616715 -1.4775467 11.775946 11.332291 -5.4335117 -1.193389 1.3069124 3.7432404 14.653343 -5.948116 -5.399539 11.218708 -10.171826 1.7675327 5.665558 2.3550858 -10.048332 2.9336479 0.14933792 3.3335125 10.565051 7.2776012 14.228701 -5.48392 -14.204468 3.5658822 -3.2176542 -2.4766557 4.4491396 -1.9105319 18.269907 7.6497655 -9.121686 0.7369736 3.8799062 8.18118 4.6145387 -1.5250136 -0.78052837 -0.016570464 8.898771 7.7637553 -1.4396368 0.05200024 -4.764376 1.1972739 -8.308006 -0.65178 3.6168683 -4.566729 -3.593324 -4.0601864 3.44537 0.5011291 5.809508 4.239149 1.9509134 3.1784873 -0.59402966 5.310257 5.588668 0.58052486 3.8390422 2.6347814 -1.0093408 -1.8446211 4.445866 9.54661 3.0450606 -1.0583094 -0.13442062 -0.042889655 1.1502057 5.472834 1.2044544 0.4706513 -2.7132607 -6.820067 -1.4110945 2.951743 -1.3193076 -1.418919 3.377078 -4.6847467 -0.37901267 0.086833276 -1.113844 7.3959637 -6.363823 -4.798526 -6.0579042 1.6034167 1.1071676 1.5010571 2.6977985 1.9151344 2.8196294 -1.2401822 -0.22653452 0.96642417 8.347953 -1.2520615 -9.850819 -5.21265 -2.3138118 -2.269785 -1.5926762 -2.294129 4.146615 0.12676445 0.03139559 -3.6832886 -3.203151 -0.72902775 4.815892 2.6207218 -4.2526116 3.1079056 6.83226 4.7057652 3.1985435 -11.044567 -4.5308294 1.1424161 -4.8166556 -4.8770337 -0.46662572 -3.0690017 -1.5210122 -2.0990868 6.0259886 2.0578399 7.2949495 -0.37571418 -2.4966545 -1.0983596 0.98250055 3.272567 8.975697 7.4815025 0.6974267 -2.038119 4.6210833 0.48967555 -6.6591115 -1.7440337 -1.7945716 2.0853565 7.070978 -5.9654536 -4.371314 -4.0878305 9.434229 2.4884367 2.2630112 -2.909207 14.1412525 -0.10093279 2.5683563 -9.106323 1.5253308 -4.0490484 4.6704226 5.751364	(-)-secologanin is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.
86290158	4.034337 11.534849 6.0356436 -14.359053 4.5743475 -17.24184 -5.4015946 9.760089 -6.322306 7.4014993 10.764113 -16.554548 -1.6480384 -2.8781157 -0.6140115 -8.134353 -0.893491 7.1722164 -27.365137 3.1078992 -12.702338 -13.177705 -3.8536716 -26.088936 -9.081616 16.1504 2.8877342 16.599949 -10.130591 -12.044328 3.7787502 -9.9374895 -0.562349 14.350844 20.072792 11.472536 -11.311212 28.775555 -3.8508782 13.333792 -8.727178 -17.142727 -1.9260883 -2.5233138 -19.003881 -0.15117519 -5.4371634 9.112212 -1.9512655 20.974707 15.612816 6.947388 14.955239 9.654313 14.9468355 -12.979982 1.9293834 2.5786395 0.6487227 -7.307337 -2.138942 -23.361134 3.453758 24.658157 9.580405 0.5132964 0.29683906 -1.2867608 4.593751 -8.2138195 -0.14050476 -1.790378 -11.536414 12.502811 -3.9716082 -0.76819855 -8.371616 15.095783 1.0794439 3.757801 -16.514418 -6.110091 -0.06306705 14.945737 5.9905705 -1.780704 9.937579 6.240122 25.336123 -12.759382 5.1225433 11.145142 10.223792 -2.1504629 1.6734061 -3.4514909 5.244835 2.0002174 9.015036 13.666659 13.905668 8.933835 -14.299158 -1.3415239 -10.926403 11.295036 2.4492524 5.550999 7.613168 17.913118 -12.326756 12.189572 -12.899184 -4.9447246 8.801455 -6.170306 -6.887397 10.075451 15.743348 21.130386 25.939793 8.747184 -17.358545 -1.7624102 10.694275 -35.334923 19.054787 23.446478 -3.5295823 14.837554 20.79006 -10.989999 -10.960853 13.4249325 21.28419 -4.3579307 10.612598 3.1496172 29.994516 3.340989 -15.304918 2.6220748 4.3561153 11.010648 29.331263 -30.599957 -13.12238 26.339987 -20.882166 2.8567297 10.194056 0.58274364 -15.558782 7.7829533 -10.898953 9.100785 16.854084 23.182974 34.721783 -3.4951515 -24.982601 5.3260746 -13.247683 -14.736229 17.668736 2.4502788 22.182396 19.434105 -11.460542 13.612914 9.809008 21.759974 -0.21437289 -0.70929056 -6.3996153 -0.5759138 30.847692 14.618457 -24.95323 -25.849823 -2.5503018 4.17823 -13.493161 3.3842432 14.603163 7.625928 -1.8231283 -3.5121446 11.444955 16.768766 7.545492 25.460236 -5.1995506 0.48225534 -0.2102643 6.3726482 2.074166 13.444308 11.480403 3.1951046 -10.712205 -2.109423 8.460652 11.023963 5.702869 -15.401425 -0.38663498 0.20862238 0.49323177 3.3386896 -6.434599 -2.686438 7.1634192 -19.062258 -1.9840739 2.5056944 -13.616698 -3.2483425 17.65077 -10.285051 -7.2394857 10.680441 -8.887181 12.100406 -34.410378 0.56512773 -14.225902 0.8446831 -10.510293 16.698042 -0.2769735 3.7239113 -8.996314 -7.485761 0.9132699 -0.15927094 24.791569 1.1165128 -14.363178 -0.87006694 -3.476468 -8.117733 6.3752627 -6.256096 11.209651 9.0946865 4.103199 -8.729849 -8.490888 14.842449 12.39802 -0.08717121 -4.1853676 7.386062 6.451965 -3.420416 12.055335 -19.04214 -16.487783 -6.7762423 0.81660634 -12.884852 -0.708274 -8.444205 11.431924 -2.4348853 5.9483256 -10.050541 18.633554 -7.16425 -9.882847 -7.078214 1.3649572 4.405613 7.584713 27.78901 -7.923873 -9.309248 17.260735 -5.1316867 -8.933014 -2.3773594 -4.607244 -3.1566 21.675858 5.285181 -0.40265477 -2.728582 17.499903 13.050145 16.963554 2.6594095 18.847242 -1.4689989 8.510185 -18.161806 9.146852 -1.8702472 11.258083 10.238273	N-behenoyl-D-galactosylsphingosine is an N-acyl-D-galactosylsphingosine in which the ceramide N-acyl group is specified as behenoyl (docosanoyl). It derives from a docosanoic acid.
2733579	-4.085808 4.7769284 -0.97699314 -0.23878819 0.9591837 -13.55129 -2.679013 0.9617755 4.586436 -0.32947204 0.3018655 -4.8379946 -3.651385 7.572862 4.722226 0.4779393 5.047988 -1.9027513 -16.738056 8.021467 -5.947228 -6.7838097 -2.5145383 -6.347925 -3.2516618 0.3831708 -1.5114748 6.9019513 0.21710569 -2.1286874 -1.1898123 -0.8113719 6.38665 5.6995244 7.8867564 3.4249928 -0.82087916 4.582684 1.9826455 0.16213521 -4.838954 0.44569898 -2.537471 -3.8623836 -0.5829592 -1.8080356 4.242871 -0.44578046 -0.41953442 9.9373665 5.444261 -1.028783 6.488873 3.8315954 5.5683274 0.6859261 -5.2797017 -0.1094148 -4.3660755 -1.538729 -0.5369602 -1.2714976 -0.3915419 1.9536533 -4.3152294 1.7215403 0.6834001 2.7010508 -1.3255229 -0.2823605 1.7440509 4.2338557 -3.939443 0.7464927 -1.4414071 -4.3807554 -8.634373 7.057935 6.434464 6.7520547 -1.5360166 -5.3912644 -1.9922277 2.1813612 0.9725149 -2.7291505 3.1978424 0.68329376 5.9996257 -2.8610942 -0.6805116 -3.0870275 -1.6375089 1.9036301 -0.41684067 0.002247434 1.7204149 1.3605418 -3.4775653 -1.8246269 3.21598 -3.3253193 -9.853002 -2.2306895 7.1662693 2.1924834 0.3354653 -2.4864888 0.58216226 2.575409 -3.781325 -1.2387733 -0.1836353 -1.9642069 9.903846 -7.0198197 1.3640678 3.359377 6.705256 6.6576343 5.6068172 -0.96340483 -8.715693 -3.352116 6.234384 -10.7691555 9.463932 5.4003663 -7.0163846 5.4952726 2.6162984 -0.63794523 -10.516367 7.7360463 14.9988 5.558615 2.3767679 -5.7273245 8.849551 10.621819 -5.173935 -1.8725035 1.6363655 4.398469 14.40483 -6.8445206 -4.3346076 7.5008383 -8.670228 2.0087538 7.4556475 -0.40456203 -12.115501 0.5975724 -0.18008973 2.7249818 11.932756 1.3252407 5.3731112 -5.6988 -7.3039064 1.5037178 -5.123105 -2.5807276 4.9561787 -5.3198805 16.701227 5.2215614 -5.098644 -2.4356496 1.2524272 4.1254888 8.0658 -4.509234 2.6628797 -1.6459304 5.5165634 3.6093998 -3.7103586 0.54044694 0.9380866 0.0108259395 -7.0511265 -2.5528636 5.018729 -3.3801987 -3.8681326 -0.82695687 0.16445048 -0.60398704 9.286986 1.0726348 1.8528433 2.539011 -5.416386 3.0248754 4.1004844 -2.3933902 -0.66348195 -1.7239151 2.122493 -7.10553 6.1091514 5.7196774 1.7449917 0.5302237 -1.6814336 -0.31881848 3.0628753 5.2070837 -3.4364483 5.2165356 -2.3531194 -0.9505477 4.635489 2.8137832 -2.5208087 0.5570439 0.25200742 -3.576909 1.3740634 -6.808263 -3.3239756 2.6520872 -4.7473507 -5.066571 -0.24184595 -3.61206 5.21532 -2.195406 2.3042157 5.294425 2.8757868 1.3079703 -2.2481334 -0.10849688 4.227789 0.28293914 -4.783182 -0.5056847 -0.40167055 -6.74862 -3.2883523 1.3773046 2.9151335 -1.5252873 3.5729868 -1.0748053 -3.2388623 0.8573396 2.9166992 4.5388336 -0.57050204 2.106151 -1.1923367 3.8665159 3.0450687 -11.660668 1.1986911 -1.0620875 -3.7825136 -2.5247858 -1.5082352 1.5678861 -5.727693 -1.8192862 2.5242918 2.0869818 4.186523 1.1599097 2.97916 -1.9716984 1.2544843 9.350209 12.595532 2.4505017 2.6702523 0.68053854 0.3910829 -0.16226795 -4.9329944 -7.2258315 -4.162624 2.1429534 4.6893086 -6.962175 -0.52877957 -2.820826 7.6959734 -0.3450852 2.8856916 -1.3103298 11.159629 -4.643869 3.2954545 -6.253 0.714011 -1.1430995 5.714086 2.5038643	5-bromo-4-chloro-3-indolyl beta-D-glucuronide is an indolyl carbohydrate that is the beta-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
16070010	4.4215126 5.4119377 2.0849302 -6.3437343 -1.622572 -4.133201 -4.5762234 3.0843062 -7.2819743 6.217397 8.445354 -4.868712 4.0842257 0.4669538 0.4682532 -5.333598 3.3317695 5.521206 -9.2125845 1.234765 -2.4314535 -2.8483293 -0.6560284 -8.780759 -4.1526203 5.0928283 2.909969 9.716467 -4.026497 -6.170905 -0.8188628 -4.9124494 -2.0827858 4.831757 10.47622 5.5002537 -1.1614491 8.19297 -0.22607192 5.6035404 0.54383725 -7.056655 -0.3638665 -1.1190828 -6.930359 3.599076 -1.0895956 1.4873122 -2.3803086 2.2171898 6.775209 4.0396695 5.7893558 5.3249702 1.7370794 -5.0282736 -1.2681564 -0.49813533 0.9032133 -3.617442 0.5588338 -6.5932126 -1.7109748 8.997123 3.9100692 0.7619995 1.5992877 -0.96756566 5.0123615 -6.7233734 3.8328404 -1.2633342 -4.5267844 1.2372038 -2.1455321 1.3237228 -2.6723456 5.623831 2.7582211 1.8491462 -3.592488 0.025215983 0.80017185 7.6764393 1.2715218 -0.0158366 -1.5453593 0.5043683 8.250614 -5.5808196 2.3737435 4.647439 6.70111 -1.7843463 -2.030228 -0.3678811 -0.115215264 0.79912335 2.0752654 3.7851114 3.878877 1.1652117 -4.8036966 -0.92497015 -6.893995 5.2936306 -0.12937987 -0.13518073 4.372625 5.573226 -3.9868295 2.3665369 -9.3727 -3.6052413 -0.6584857 0.73520774 -4.0809603 4.7117906 5.0996284 8.155243 11.495466 -0.25669274 1.869365 0.80881184 5.8337455 -15.051688 6.848523 10.120417 -2.156088 7.2245007 8.761677 -6.5621157 -3.7099938 2.3191657 6.164509 -3.5713665 3.4112875 0.5129311 11.128157 2.6563802 -3.407249 0.8218303 2.0998275 4.5192356 7.4635386 -13.016892 -3.4962292 7.7095623 -7.024645 -1.4165537 -1.2708628 -1.4593984 -8.357783 2.2190197 -1.2128917 0.31486505 1.2962089 7.310309 12.024125 -1.5652703 -10.191151 5.488239 -1.7953694 -5.256265 7.6560493 -0.29998916 1.7961844 9.411142 -3.7014802 5.2689176 1.2461563 6.8999534 -0.804893 3.1940897 -1.4754157 1.1561489 9.977919 2.856514 -5.8168483 -6.052264 2.3678558 2.3186872 -4.2095475 -0.07685207 5.3185735 2.6377683 -4.174256 -0.08635836 2.7383032 6.4554963 1.9569744 10.860804 -0.35026798 -1.7429091 1.2402611 4.067364 4.8134084 3.7986417 5.0688453 2.0642228 -1.8541673 1.4152436 2.234945 1.2216306 1.1919248 -5.515932 1.2764516 -2.8782833 2.7478085 -1.3238509 -3.6281857 2.1853561 5.573425 -7.872016 3.7911265 -4.2114677 -1.6538659 -5.2105007 5.8767276 -2.6747634 -2.3474927 7.597152 -5.290433 3.8060899 -13.880045 3.0952225 -4.9159427 -0.86736125 -4.3651333 4.455838 2.408619 1.6336064 -1.4092797 -3.9848497 2.3298552 -0.30916893 7.659568 -3.3695111 -4.374779 -4.4941816 -2.3597379 -1.817571 1.2866824 -2.9418693 0.30323976 4.3916473 -0.6255751 0.53325236 -3.7411056 8.817936 6.8566604 0.44837183 -0.7532109 1.8809794 2.5100465 -3.9621348 8.114553 -3.184258 -6.882267 -5.5887966 3.4300284 -5.3192663 -2.9535496 -3.085814 2.031952 2.2374423 4.3195744 -3.4701922 7.1895723 -2.2196898 -4.936273 -2.6559806 2.0271068 2.9694672 -1.4118862 9.90746 -0.33242494 0.9815134 5.226628 -4.5700684 -6.547252 4.34741 -3.4773724 -0.42358175 6.6202936 5.374271 1.3615776 -2.665925 6.136708 6.703995 6.4172955 2.729577 3.27033 -0.5249085 2.5543773 -1.7284795 2.67738 1.974779 2.8587508 2.7217546	9,11,15-octadecatrienoate is any octadecatrienoate having double bonds at positions 9, 11 and 15. It is a conjugate base of a 9,11,15-octadecatrienoic acid.
11869222	5.755808 7.310202 -4.083743 -2.505077 -5.9924374 -6.82024 -4.5028358 0.46336627 2.5478442 7.825868 5.471429 -6.4205494 -1.8621901 10.711878 -1.1155367 -1.5399239 10.942332 -1.2079213 -9.825991 5.8628407 -8.354077 -10.15106 -8.899557 -2.1136422 -7.4362006 2.180244 2.0326045 15.679933 -1.7725928 -6.8444004 -0.42297417 -1.1149589 -0.06950413 8.286242 10.637747 0.719169 -1.6427805 4.779157 -7.538136 2.3067896 -4.3879375 1.243315 10.660047 -2.1574593 -4.462406 -3.5396583 3.3919797 -1.8406161 -2.6428914 4.095281 7.2092934 -3.2991762 6.077236 1.5144795 1.8444592 6.885579 1.6009619 2.5223625 -1.8625469 -0.4990932 4.92417 -5.32837 -4.17364 9.055364 -3.5081334 -2.5181231 4.635778 7.247671 3.020054 -3.9916973 -3.2906277 4.2229333 -5.745816 -2.3939574 4.123087 -5.7886767 -3.9411945 9.2688055 5.475913 6.27986 -3.265391 -4.080267 -1.2902156 7.954032 1.9646966 -6.195821 2.223009 -2.6135483 11.826264 -7.7985597 3.2611516 -0.33672744 -3.6802888 1.9420834 -5.955457 5.9227195 -1.0721364 1.6502925 -4.457237 -2.303268 0.16041397 -9.499549 -9.854252 -0.6893655 5.9435644 4.383117 -7.143016 -7.8976254 -5.665147 8.642458 -9.7538185 0.6339671 2.7424126 -0.4980848 7.0932026 -4.7931223 0.5858109 -1.890753 6.383258 8.451327 5.5789037 1.8314683 -5.151228 -4.078493 7.888105 -11.207268 11.471961 5.5432982 -4.103725 8.590566 7.015741 0.50982934 -8.451753 1.2395408 10.766071 2.1559045 6.8888764 5.4526243 8.887992 9.032367 -4.82755 -0.7087848 -0.38423237 7.603053 1.6896318 -3.6041954 -6.472659 5.399955 -4.0020814 -0.80119336 -1.9536537 -2.9344578 -9.8843565 1.3943142 2.8129573 -4.0171366 7.2900968 2.626811 5.429824 -4.1570845 -8.990441 3.7646391 -7.5397143 -5.8539553 -9.374613 -5.591084 9.1162405 3.2381516 -7.022967 -2.987929 -2.1649175 5.081488 1.6384094 1.6503363 -2.920134 -4.1935 0.9108051 9.467968 -1.9349589 1.7302954 0.7370786 5.003561 -8.05706 0.30896175 4.978555 -0.043584127 -3.1217175 2.66737 4.5633974 4.9599133 7.0802617 8.895228 5.31763 -5.4124904 -0.5529643 3.28959 8.028242 2.2763474 1.6119545 2.7575042 1.1334462 -2.0911539 6.648923 9.396413 4.964593 5.65884 4.194597 -1.1484497 3.3769152 5.4698396 0.6175362 -1.2330481 -3.477717 -6.116234 2.7338974 2.1857598 -0.19896153 -5.2860255 -1.7428877 0.76391757 3.7694917 -6.4052353 -4.703079 2.1200154 -3.51053 -7.8557153 -2.309681 0.3146732 -3.0812676 3.0729933 1.532746 0.38426733 3.4210336 -1.4330246 1.7688718 3.2661355 5.833532 -0.25248545 -0.05299282 -7.537904 -4.069452 -3.639623 -6.398079 0.7288164 -3.5635705 -2.1081944 0.2995616 5.748463 -1.7576832 -6.1585536 6.034214 1.9977015 -3.5690799 2.9257586 -1.5627823 5.8313255 9.126139 -4.2110066 0.6613298 1.4030443 -3.7508647 -1.1787009 -4.6964927 1.64772 -6.42413 -3.0346394 1.7564915 -2.7379959 5.7660084 -1.6526283 -0.67829144 -2.0956802 -0.8615285 10.127942 7.849236 -1.1138059 1.0636251 -1.2496947 -3.841024 -8.610284 -13.112093 -3.9420571 -1.4195955 1.5825999 3.6505575 -8.203669 -10.051108 -1.2580935 11.900099 4.069361 4.7629986 -1.3368837 13.6505165 -0.4090767 -4.6274695 -12.042357 3.285257 -3.7204745 2.7306988 6.108549	3,7,12-trioxo-5beta-cholan-24-oate is a cholanic acid anion that is the conjugate base of 3,7,12-trioxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3,7,12-trioxo-5beta-cholanic acid.
28125549	0.87663835 2.3859339 2.2782774 -2.9486628 -3.3396254 -5.962783 -0.8356145 1.1945794 -1.194628 1.2361152 4.0749106 -3.1091204 -0.11505711 -1.6264694 -2.125374 -1.5732863 -3.4286952 0.14361866 -2.7657228 1.1376998 -5.59076 -4.449044 -2.9918065 -3.3255978 -1.4975241 2.298582 1.8811686 1.0720239 -0.50969535 -3.1318488 -1.237591 -5.072882 -0.45004216 1.8077445 2.4135103 1.5686938 -0.5683247 1.8450197 -0.045724817 5.740201 -2.7907171 -2.5510693 -0.38302994 0.024495065 -1.5043395 1.9832127 0.54747045 0.63045937 -3.076798 1.7245777 5.54387 0.37246174 1.3099878 2.0696154 2.766417 0.052693747 2.1249616 0.029651806 -1.6331712 0.5731659 0.23857695 -1.1560873 0.6511444 1.1535149 -1.6509119 1.6117435 2.5672364 0.08144426 0.76988405 -0.54545647 1.5384588 2.9984593 -2.5938735 -1.7683175 -3.3842895 -0.7811208 -2.5675642 -1.3257668 -0.9383065 3.0004818 -2.2223635 -3.6717637 -0.86763173 0.9546535 1.1713372 -2.9953873 0.18108478 4.1216893 -0.34535417 2.6957917 -0.5795106 -0.23580913 -1.5830508 1.1744189 -2.5784223 2.7023683 0.73416716 -0.36457324 -2.713774 -0.6495539 2.2461536 -0.51914793 -2.3973525 -2.6637268 -1.1040816 -2.29816 -1.2986166 -0.49941808 -0.5185694 0.76359653 -0.7901385 -3.1156175 -1.4112432 1.1080391 3.4097981 -0.31798688 1.1250255 -0.033346802 2.8323755 0.69907194 2.9262621 -1.2762054 -2.9304233 -1.5749433 0.09560083 -1.9703921 3.6021292 5.037748 -0.064540796 -1.0191818 3.027505 0.5330434 -3.031224 1.0817604 2.2241383 0.66482097 0.7679532 -1.4124533 5.1664352 -1.4294028 -0.37525314 -0.76859707 0.9623212 4.0606217 4.3255568 -3.1672308 1.136409 1.7698967 1.0976677 0.3008141 -0.44213003 1.6173953 -4.150185 -1.7519879 2.174882 0.4904285 3.8580992 0.77700067 1.0613827 0.4376092 -3.404138 1.8091091 0.21542072 -3.345685 0.6480827 -4.53438 3.3587255 0.73368657 -2.8917043 1.923328 -0.74692756 2.783962 0.60738075 -0.64182514 0.27799487 -0.84434897 4.1415343 3.1660428 -0.5043364 -5.4081197 3.1476758 0.26087505 -3.1761847 1.0863988 0.2438599 -1.4874282 -2.3513765 0.93248606 2.244495 2.5204804 3.4539835 5.176938 0.75979817 -0.90748143 -3.2683728 1.3410509 1.3354435 1.2092091 0.011943638 -1.301781 -3.1705196 0.9248201 1.5420725 2.2759724 0.27740926 -0.65198994 2.0425603 0.9343145 2.3227262 2.0800517 0.3589363 -1.3669264 -0.722824 1.0262362 1.7447052 0.7566327 -3.43466 -1.0928128 1.5057662 0.49495864 0.54215264 1.227744 -1.3082596 1.2384915 -4.611347 -1.0689386 -0.46127367 0.08071534 -3.2946668 2.3635588 -0.26923501 3.1906197 -2.2484226 -0.43699363 3.028244 -2.0143118 1.9930831 -1.3592037 -0.011051387 0.58400816 2.3112543 0.26878226 -0.944037 -1.0586421 2.3745177 -2.221227 -1.7318211 2.1928961 -2.556452 1.1050596 3.423213 2.1039605 -0.78632283 3.1555316 -1.0878758 0.087586 2.1686225 -3.2711277 2.1274984 0.42702195 1.8015265 -1.865336 1.0914115 -0.8062573 -0.26428497 1.8208381 1.5718343 0.44213697 4.3929763 -1.8692404 -0.23658714 0.73901725 1.6290299 3.4869723 4.511408 0.27812573 2.4093604 -1.1325535 -2.9702764 -1.491875 -1.0636975 -0.64461005 -2.7064047 -0.26028523 4.0953217 -0.3487525 -0.6094557 0.59057516 1.8171138 0.10984593 6.340643 0.6679038 2.5324023 -4.1404557 -1.3867399 -3.2836962 -2.2876291 0.08946782 4.4527626 0.7639828	(3R)-3-hydroxy-L-aspartate(1-) is conjugate base of (3R)-3-hydroxy-L-aspartic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is a L-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-D-aspartate(1-).
91972194	11.456507 74.67706 32.489376 -38.17089 2.358294 -124.47634 -5.9874277 30.88138 33.959877 31.584618 30.043549 -56.520226 -45.40699 18.518023 10.014995 -29.289167 17.843365 -10.645872 -154.95953 61.827236 -67.17444 -96.93701 -58.43494 -76.09406 -60.977875 44.321953 17.452124 67.67805 -20.50831 -54.35178 14.52265 -41.850204 -0.39869475 67.277954 113.73233 24.201548 -36.792088 109.65857 -9.764527 29.970638 -76.036804 -9.518661 -8.5337 -14.104715 -61.495956 -2.0654705 -11.8300495 42.616783 -20.701849 118.05721 78.57792 -1.9668825 69.991455 29.156757 89.94173 -22.421074 -1.7607704 41.58576 -27.908094 -24.278927 21.13784 -84.277985 14.886848 91.81474 -0.5977178 0.19425231 31.360733 10.725584 19.855955 -41.63626 -2.1975589 22.298632 -73.886536 44.700226 -9.748102 -19.600948 -87.64752 80.3235 2.996668 27.764572 -77.19712 -51.405575 -19.187866 33.899036 37.237656 -22.0751 66.96981 36.901096 94.96755 -34.949345 5.271836 15.9698715 13.726783 7.630024 -12.820213 -9.9950695 57.398476 3.824728 21.281435 8.171734 75.31343 15.746885 -87.02069 -17.342747 3.0380597 31.931425 -2.2122965 9.011256 21.591852 66.425865 -60.136097 36.004543 -15.00209 -8.866496 88.40407 -36.982803 -34.833347 32.18547 82.68038 63.052288 91.141594 28.339024 -104.50911 -22.559868 46.91605 -148.80627 107.638176 95.597725 -50.89462 63.388298 49.224422 -3.968847 -83.901634 96.04597 137.8022 7.917006 47.63075 -3.7126024 131.2795 59.952324 -58.953903 -1.4682348 11.5661545 46.39346 150.8964 -104.51571 -43.82608 123.81028 -81.417534 17.026197 54.34063 29.018066 -81.487885 17.633133 -15.38205 51.17521 120.14276 99.740295 144.74133 -25.183357 -122.15504 13.304666 -69.65149 -34.02062 53.39555 -19.697926 162.46973 60.76603 -79.297066 31.118332 57.43077 91.00636 35.71265 -14.828099 -28.177086 3.1250196 126.85613 87.81504 -51.884354 -62.424377 -43.688496 12.38512 -73.97205 10.098701 36.584538 1.4679585 6.216138 -26.61402 49.01346 35.404152 45.530052 90.61226 4.420353 29.63298 -4.011023 37.47126 28.02061 31.89498 20.694296 12.377972 -34.24909 -11.102914 50.629932 86.91743 45.12423 -28.393957 -1.5011814 1.3836344 8.718873 55.50861 2.0617185 -20.860304 -22.185848 -46.946495 -26.341873 32.48052 -39.324677 -6.5266666 69.228775 -36.422146 -24.604225 13.298058 -24.543695 73.186195 -102.282074 -45.909798 -62.976807 22.9033 -12.287262 49.201584 5.2805395 31.784525 -7.4646306 -18.891136 8.300115 1.2696911 108.10539 -3.3684978 -83.62541 -34.07258 -9.343003 -18.36554 8.84735 -25.368261 74.80181 16.119247 7.938336 -39.434193 -27.05764 14.473257 48.98617 14.384052 -32.17247 34.32133 34.445736 31.821438 26.9972 -102.8912 -50.516457 6.277305 -24.606462 -49.491535 20.907932 -23.438648 44.07729 -23.12225 30.793507 -4.623308 77.14061 -30.088314 -9.6501665 -1.8824011 10.179006 4.2638645 91.427895 111.96652 -20.533047 -64.59272 55.630657 15.421975 -8.54441 -23.623163 -11.33239 -3.4704256 83.67458 -28.70218 -23.952696 -29.86823 73.55855 23.960747 62.544453 -22.974281 116.54387 -21.648993 30.378431 -110.729095 -3.1596856 -21.23109 59.436504 49.55822	Lipid A-core(10-) is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core. It is a conjugate base of a lipid A-core.
139600856	2.8543675 13.793811 4.7384844 -18.185734 8.325116 -20.423119 -10.301023 12.99658 -8.146302 5.9578824 14.1660185 -23.192137 -2.8192787 -1.7537813 -1.0762365 -8.78467 -2.5099707 7.9403224 -34.28311 4.924029 -19.50746 -16.83013 -3.0960355 -34.264576 -8.601634 19.772812 1.767541 21.561243 -12.236051 -15.814385 2.644386 -13.274664 2.6089427 18.460215 19.675383 16.431295 -12.560179 35.70865 -5.6905937 15.268612 -12.810857 -21.256447 -0.93218935 -7.2442427 -22.484245 -3.1028197 -2.6892447 6.7267737 -2.2659082 25.711056 19.747753 8.34437 19.71775 12.7710905 17.644747 -12.833235 1.1626711 -0.107371464 -2.5633273 -7.6357694 -3.7455945 -26.296112 5.1496115 31.061874 11.441565 1.6642312 0.40356606 -0.39185542 3.5111377 -4.5130787 -0.3742729 0.58003306 -12.30149 14.721663 -6.632463 -1.7274704 -8.00197 18.853489 5.361089 8.0835285 -18.116234 -9.484432 0.6937524 14.173208 7.018166 -3.468767 12.499218 9.587574 34.02909 -13.541589 4.985026 10.482724 11.42339 -0.97792697 3.0023074 -2.227705 3.8910515 2.2842658 6.6423516 17.778297 17.35158 10.524536 -18.864481 -3.9365907 -11.898953 12.134625 3.333778 5.4541287 8.528634 22.178959 -14.080767 11.002687 -17.25166 -5.970409 12.346028 -8.985411 -3.6639106 11.526902 16.443472 25.601297 29.641626 8.854102 -25.614424 -3.3661916 12.919871 -40.087345 22.502365 27.724699 -1.7817715 15.5761595 26.240145 -13.459059 -15.9581 18.673807 26.212955 -2.0966368 10.46974 3.3185883 36.26506 2.8915093 -18.816711 2.526396 3.5225775 12.399363 36.095493 -39.957882 -15.126164 31.454596 -26.063293 4.5323596 15.746958 -0.46305668 -20.12391 8.526101 -12.501112 11.696056 23.5322 26.22438 37.15852 -5.4946713 -27.317848 3.4730093 -18.731865 -18.39092 21.878786 1.1930557 30.408863 22.848835 -14.560919 15.969746 10.637147 24.123657 3.709592 -3.3974729 -5.781078 -4.4472775 37.336765 14.870078 -32.821983 -32.380688 0.5846357 4.997912 -17.104362 2.5119193 20.026539 9.963056 -5.201577 -0.40576065 13.271121 19.595543 12.978909 28.924606 -7.5712733 -0.3226838 -3.2013626 4.6122503 1.6304717 14.7375765 11.739732 2.007067 -13.43357 -6.942927 11.763805 13.368782 6.907186 -18.329592 -2.6098313 0.81226057 1.2236778 3.731171 -9.978948 -1.1860529 10.42512 -20.745565 -1.0171921 3.9536793 -19.646908 -2.658541 18.6651 -12.111466 -5.734924 6.3395996 -13.281849 12.079989 -42.011063 0.39928913 -12.347102 -2.9903612 -12.215298 17.39566 1.0897443 8.893418 -10.238325 -9.278169 0.24269006 0.6703253 29.35357 3.1385822 -15.911613 3.9474797 -2.3179271 -12.415436 8.047765 -5.3312883 12.487056 8.146743 8.745678 -9.591518 -12.00708 15.726016 14.132698 1.9947455 -1.8451028 7.0022087 2.382128 -5.3794613 15.140809 -23.516376 -17.23559 -10.333176 1.5438201 -15.098259 -1.9374557 -7.7263384 10.510068 -4.3539243 2.9932537 -12.051566 21.51082 -6.767715 -9.921665 -10.2852125 1.813987 7.9556813 15.480058 26.843342 -9.54216 -10.027498 17.267536 -5.4842567 -14.062331 -8.351492 -7.761571 -1.9173616 26.686884 5.6845126 2.5347977 -2.418269 21.083797 12.01227 20.186394 5.5075865 22.780844 -5.013833 12.727088 -22.354095 11.252288 -0.14739978 12.630398 14.446855	1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine is a glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
242	-0.44994503 3.051575 -0.26129767 -1.9100876 -0.54087794 -3.952432 -2.6710732 1.9759055 -2.1636202 1.4874785 2.130769 -0.9241253 -0.097363696 0.8671043 1.1734934 -1.7181417 0.4346668 0.23929338 -2.3705587 1.7819673 -2.4592786 -0.90038383 -0.4798699 -2.9137712 0.5551908 -0.7039203 -0.41927987 2.1443145 -0.4714488 -3.0729303 -1.8695126 -2.1379914 0.8513725 0.94550884 -0.23312971 2.2463875 1.9448994 0.9114877 0.05985682 1.7691156 -2.3770516 1.751036 1.7087116 -1.1761106 -1.3665521 -0.7299974 2.9009664 -1.5283976 -1.8289887 0.46694797 4.5402 0.077718586 1.5108815 1.6473343 -0.46776772 -0.95772594 -0.9688131 -3.0963664 -2.6518476 0.8676217 0.782621 -0.06408033 -0.46116257 0.057696518 -0.703851 2.0802658 -0.5797755 -0.4920065 -0.6091632 0.99747825 0.10965435 1.9267441 -1.6607983 -0.21702826 -1.832751 -0.8599794 -1.9906092 0.8819559 0.8295872 2.5593534 0.8963408 -2.316363 0.5925902 -0.41079664 -1.4375174 -1.1996043 0.50942665 -0.6704804 1.5276965 0.7844485 -0.7475674 -2.4117134 -0.43179443 1.5553876 -0.23159595 0.5332055 0.056273185 -0.43349048 -3.7444088 -1.0060344 -1.1467936 -1.5423266 -1.6841419 -1.4803902 0.5905312 -0.011494413 -0.1359003 -2.8722944 0.5548339 0.27860418 0.06392536 -2.514751 -2.2605903 -0.9939925 2.9786007 -1.3425928 2.741087 0.47091424 0.37416422 1.634665 0.6273688 -1.5383347 -1.8140576 -0.85491127 3.209143 -2.2395136 1.7118578 2.303685 1.1183273 -0.19434641 2.7078328 0.8952848 -3.6500676 1.2566085 1.7571179 1.8728718 -1.1248301 -2.850346 0.43581882 1.6018428 -0.45038038 -0.12684634 -0.37145406 1.7050744 4.6183853 -2.461347 0.22372429 0.6737314 -1.4703768 1.0060462 3.76407 -2.670672 -4.7262087 0.22115906 0.26750267 -0.24625799 1.3278215 -1.1884415 0.51016825 -3.0723586 -1.0642103 -0.32287392 -1.0990196 -1.1353666 1.686795 -2.2903688 4.671854 1.2587477 -2.4352834 -1.0779792 -0.13701427 -1.4561832 2.7201085 0.48230082 1.8315496 -1.9976454 1.7346181 0.66623163 -1.8181589 -1.2058233 4.4227962 0.42751265 -2.6257172 -0.03602636 0.7029269 -0.13196129 -3.9762974 1.6410835 -1.08924 0.5542069 3.8645964 -0.8116455 -0.3666517 -0.89303184 -3.5934184 -1.2005925 2.4350433 0.5279726 -0.7284045 -0.8651101 -1.2720766 -4.274544 0.43869996 2.5842822 0.21094699 0.24947949 2.0442972 -0.78618133 3.1103473 2.2317007 -0.6721901 2.6982164 0.60122573 0.52395993 2.7678485 -0.006137669 -2.451923 0.20503195 0.37902856 -1.233002 1.5788229 -2.6705947 -3.045512 -1.1710443 -3.5248108 0.3426442 2.7771986 -0.3877745 -0.35296953 -1.2760332 0.63611144 4.038652 0.42834342 -0.6218587 -0.54977155 -0.32899332 -1.2820029 -0.89216673 0.5797888 -0.42021656 0.4314311 -1.5925415 -1.8214506 0.16359064 -0.69360065 -2.1409433 1.9632612 0.97650576 -2.3724608 1.0360564 1.6872314 3.1419418 1.3663659 -0.86503184 -1.9027029 0.6036008 1.8501883 -1.3689644 0.6253772 -2.9391046 -0.6532038 -0.7178434 -2.3801022 0.5895161 -2.7511122 -0.9036383 -1.8287053 0.9649581 0.7419819 1.5496867 0.83623695 -0.32831347 2.1936853 4.5325575 3.8704054 -2.148236 2.0935676 2.0552561 -0.99184996 -0.1545435 -2.7587032 -2.8830986 -2.0355525 2.2052002 1.2593067 -1.0411681 2.6136959 -0.6408567 1.0915017 -0.6597982 2.4959002 1.3562236 2.2551022 -1.2412442 0.7904728 -1.9471921 0.35748565 0.013799332 0.9517175 2.6129012	Benzoate is the simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a benzoic acid.
70678733	4.7384286 17.078638 7.8423204 -15.082927 6.371097 -28.189234 -2.1999261 12.420296 0.1353417 9.200368 10.6300125 -22.025286 -7.3762727 0.8317499 0.18736933 -9.780049 -0.1464842 3.8475668 -38.31814 8.433338 -18.992277 -21.469221 -8.9712925 -29.977919 -14.253948 19.80357 3.5232718 19.510538 -10.044531 -15.453523 3.615951 -10.656089 0.8618115 19.811068 28.699696 11.189173 -13.901162 36.093933 -4.197319 14.98794 -16.58039 -16.867498 -4.1507087 -4.643813 -23.339443 0.57035875 -5.623494 12.454996 -3.1040277 29.789404 22.111063 5.3145895 20.385925 11.145528 24.71467 -14.835346 0.9733565 5.4106255 -3.6467807 -8.385845 0.97893894 -28.860994 5.6523843 29.706654 7.630397 1.029118 1.7187821 0.8251602 4.096664 -10.679203 -0.90830225 0.20381817 -17.355759 16.381308 -3.7238438 -3.5426903 -15.889511 20.211477 1.2828896 4.5512767 -20.764788 -12.04718 -3.203764 15.450073 7.5639834 -2.474745 17.883905 9.60529 30.385672 -13.685258 4.726769 11.323487 10.088522 -1.0203661 0.6028337 -4.359708 12.092526 2.3598723 11.779376 13.39047 19.664503 11.605654 -21.715662 -1.8839554 -8.591165 11.544697 3.216396 6.522866 9.328205 21.993685 -17.417078 15.669322 -11.331531 -4.2088375 16.962257 -10.195685 -6.809144 11.163857 21.895905 25.148022 31.850676 10.450528 -28.5284 -3.78121 11.850038 -43.821777 27.265154 29.149103 -7.6534815 19.723684 22.773478 -9.284319 -17.064857 21.243336 32.495045 -2.118741 15.587483 1.5438639 38.90781 8.317388 -19.331722 2.2199624 4.996979 12.810283 41.384266 -34.222046 -15.941359 35.711903 -27.13658 5.0957065 16.973364 3.9148717 -21.82295 8.1515045 -11.325904 12.796684 28.721573 29.451931 44.462074 -5.3567457 -33.233208 6.0174065 -20.512178 -15.031144 20.1788 -0.13836132 36.424522 22.789295 -18.924744 13.867186 15.870308 28.802343 3.7409313 -1.83006 -7.4798236 -1.0590049 37.515526 20.734392 -26.263487 -27.862709 -7.2111993 4.971517 -17.618828 3.368299 15.416572 5.353329 1.9751008 -6.4000807 13.573517 17.083544 10.437404 30.76029 -4.5445566 3.124831 -1.8899903 9.148287 2.1652076 15.125589 9.633391 3.5619354 -13.461963 -3.8060255 12.676789 18.377745 9.282666 -15.021652 -1.034508 2.7304602 1.8570381 10.29599 -5.37957 -4.413663 3.1254644 -19.283142 -5.7132583 5.6917253 -17.356813 -0.9868055 23.131233 -13.334155 -9.557219 7.489842 -9.499565 16.541363 -37.841507 -6.526476 -17.85341 1.5020852 -9.144253 18.176834 -0.15418555 6.2067847 -10.327775 -6.106597 -0.51860106 0.69375014 32.74278 0.7054105 -18.026627 -0.9599916 -4.4723105 -8.905478 5.8512483 -7.2940984 17.273308 9.383017 5.3005447 -11.915119 -8.663119 12.422495 14.128356 0.24937212 -7.030547 10.505001 9.036199 2.4543488 10.311214 -28.439194 -19.28517 -3.9805105 -2.6517787 -15.303588 1.9315958 -9.113357 14.905408 -4.137024 7.0934596 -9.801218 23.46211 -8.552617 -9.95 -5.814029 3.3001986 2.5638223 16.162449 34.658962 -10.03023 -17.475168 20.596098 -2.525346 -5.955581 -7.7208886 -6.303926 -5.6482162 27.128458 0.080325335 -1.5369116 -5.925802 21.292662 13.03282 20.023333 -0.096957535 26.990347 -2.4866583 10.304296 -26.879698 7.7327423 -3.4328678 16.72301 13.959049	Man-beta1-2-Ins-1-P-Cer(d18:0/24:0)(1-) is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
16109784	1.3830242 4.232933 -2.350678 -0.22564127 -5.895046 -1.7382612 -3.5300496 0.6207079 1.8082219 6.3357854 8.649059 -6.4599056 0.3161928 12.23941 5.672137 -3.7153006 13.533699 -2.2017071 -12.633756 4.0065374 -2.567576 -8.415373 -5.529637 -0.32134596 -6.6658554 -0.4249201 -2.2072015 12.061226 -2.313862 -7.817419 -0.79191524 -1.04392 0.53866756 6.578239 9.209846 0.29713893 0.16996291 6.4477673 -2.424393 -2.564493 -3.1053352 3.2063053 8.767825 -8.1800585 -2.1451113 -3.0609815 3.2579007 -2.8841593 -0.90968984 2.4475863 6.550019 -7.479575 5.2877636 2.9449735 0.7963951 8.298503 -5.6242743 3.104651 -4.4480844 -0.9709613 6.0305605 -2.0487177 -4.5711393 13.349746 -4.125422 -1.9073322 1.5811868 5.606484 0.77329093 -3.1650178 -4.9789433 2.0026994 -8.593144 -1.0997955 3.0952885 -1.6461806 -2.534418 10.557704 6.7072153 10.408707 0.016066916 -1.0173287 -0.79401 8.454434 -1.5564176 -4.651868 1.2482557 -6.046281 8.170345 -3.2655537 1.5330409 -1.4005364 -2.328449 0.34170818 -0.13520227 5.020869 0.36016047 2.7831264 -7.3760166 -1.8826997 1.6216894 -10.555026 -7.45233 2.0211499 6.9455137 6.21896 1.2296599 -10.01835 -3.0274353 6.1513586 -4.7704062 4.4477854 -0.22344868 -4.700852 8.842085 -4.7981505 0.99421954 -5.007402 4.6831474 10.560407 1.6464982 2.2066555 -5.2666073 -1.1376631 9.575155 -12.30382 7.952347 1.0571963 -2.1330886 7.576576 2.178449 -4.004123 -10.620116 2.0325809 11.297801 4.063629 1.1959257 -0.8106365 8.42705 10.580447 -6.504512 -1.4436829 1.7164631 4.224725 6.115174 -6.1427875 -8.407766 4.832026 -7.2130103 -0.19027722 -1.017012 -2.9117417 -14.460701 3.3303804 2.7575984 -0.69025105 3.1991084 4.60217 4.665377 -8.032227 -1.2900187 3.8486793 -3.4531784 -3.7065456 -4.8521223 -0.5688581 12.441613 5.2303805 -7.2952375 -4.6926427 -1.2527118 4.905736 1.5179296 -2.3111625 -0.20989892 -3.697835 0.036657006 2.7914941 -1.434675 2.1794095 -0.57829595 1.5870637 -7.6641145 -3.6102393 6.890859 -2.7879915 -14.795244 4.841987 2.6451566 0.99748677 11.837624 3.7817411 -0.8723463 -4.3628774 3.0942624 0.86499006 10.097887 -3.8288198 3.1754358 2.1741881 3.9576967 -3.4487808 5.9938045 8.42102 1.8833152 2.2608292 5.2767115 -3.623784 6.201448 5.219238 -2.3966703 6.679667 -3.3743064 -8.502279 7.329138 -0.08703174 1.2113284 2.1158469 1.3093226 3.6461718 5.64281 -10.040858 -3.760627 -1.6636084 -6.484197 -5.4961724 0.37429255 -3.3819036 4.7831283 3.785689 1.17607 6.083241 4.6438875 -4.28027 0.30531362 0.3035533 2.4868774 -0.11777504 -3.091808 -8.345443 0.052485555 -3.706283 -6.3085585 1.2327803 -6.5580955 -3.2926905 1.0778633 4.470068 -5.290542 -1.9300047 2.830816 3.899044 0.77205133 1.5034684 -0.26605755 6.7461576 5.1162534 -6.427833 2.721243 -3.1188293 -6.490064 0.21665484 -8.921246 -0.29811212 -8.155519 -3.3965468 2.4882984 -0.21320646 5.50517 -1.4412811 2.247303 -4.267566 -1.9344697 13.92155 7.8667674 -3.6237173 3.1371124 11.175573 -1.4595728 -7.1740184 -14.295934 -7.3115544 -6.716929 4.9641414 2.1307702 -6.1599274 -9.71581 1.5787063 11.562562 3.567504 5.2461505 -1.1046001 15.99644 2.223297 -1.9845631 -7.6676283 2.6984446 -0.3762908 3.7438633 6.4623556	Ambiguine I is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an epoxide, an organic heterohexacyclic compound, a tertiary alcohol and an ambiguine.
72277	-0.863021 2.9095566 -1.5533001 -2.5748296 0.49340996 -9.028141 -2.9237242 1.4678236 0.73510325 1.7235167 6.5942235 -6.977828 0.4285204 10.876404 7.89792 2.957866 6.884575 -0.35364273 -12.28066 5.433219 -3.5510914 -8.761126 0.041786164 -5.1390276 1.4057937 1.1303627 1.1692137 9.100043 -1.6923631 -0.5932441 0.7038968 -2.374423 4.8528247 5.484595 2.005167 2.0662673 0.70393854 2.2014751 -0.6492569 -3.855418 -3.941838 1.544037 0.43564886 -6.2030535 3.248223 -2.633977 7.4649305 -3.5778077 2.9688115 10.044559 4.9568114 -1.1461345 3.8665829 2.8315291 -0.5470669 4.4217186 -8.69238 -0.81620157 -2.232536 -1.661286 -2.6966522 -3.573834 -1.8078958 2.8892329 -0.19272143 -4.727086 2.4560556 3.0579746 -2.059512 3.1565056 4.5305996 -0.54746187 -0.30860955 0.8996229 -0.9070602 -6.0558777 -7.8944182 11.424267 8.618771 5.2993975 1.5268567 -4.746979 -1.219276 -0.3592619 1.9446411 -2.6099355 -0.5780908 -3.9432366 10.801916 -3.8539286 0.123878226 -6.333273 -1.4549733 -0.004004311 1.392951 2.607301 1.8664402 1.4999391 -5.252323 -1.002878 2.5923722 -8.991142 -9.496151 -1.8315868 7.473975 2.1426866 -2.8473961 -3.0226038 2.3405342 -2.8360848 -5.361702 -1.3901508 0.1468283 0.21985549 8.96547 -6.0984483 -0.068029836 -2.720531 3.269984 7.5569773 5.0056896 0.7474267 -6.0439725 -3.1695597 8.775868 -7.9296103 5.2322206 5.805458 -6.535192 3.0321174 0.7533879 1.5156035 -9.404924 -1.0598031 12.529961 6.7638273 -0.8278768 -3.1686158 5.281795 8.44798 -4.0424457 -2.1057916 -1.0501736 5.0692544 9.38475 -7.077236 -2.682963 0.94007224 -7.499053 1.9226378 7.868601 -1.5040878 -14.782251 3.025883 -3.3003569 3.660382 9.046802 1.4485867 -0.8537517 -7.9441137 -5.1124716 0.52426434 -1.1375791 -3.5580518 6.0867505 -3.1383944 12.707525 4.4112854 -2.8033795 -6.6669908 -1.6708076 3.3667603 7.0640006 -2.8718138 1.1259054 -0.2159399 3.48177 3.0302107 -3.232634 5.9877024 2.2382667 -2.2535386 -11.406199 -3.567826 4.2582135 -3.3155901 -3.160069 0.30688393 -0.33590242 3.273397 3.858673 0.581667 1.7366419 1.4837414 -7.580155 1.5160365 5.3138967 -3.1104295 -1.4848696 -1.2595557 4.1267886 -7.609045 4.313833 4.122741 -0.2315706 -1.6846722 -1.866278 -2.4071546 3.9489102 2.8318954 -0.36645094 4.9691358 -1.5291055 -3.5802433 2.8074222 1.2462362 -0.07141181 2.8252852 -0.6300031 -4.302656 3.2184901 -7.505465 -4.2451367 0.2764083 -5.456088 -4.1472254 3.5361161 -2.2275734 0.5248891 -4.635427 6.1845474 6.503273 3.8593752 -0.17114177 -4.4994173 0.16036245 -2.1693974 1.9068285 -0.64122117 -5.4577355 0.1902282 -6.027955 -5.671151 0.85859454 3.4935365 -0.9133552 0.6589345 -0.39745447 -0.67606425 0.6555679 2.2058697 8.00686 0.9801886 3.3223062 -2.3273847 -0.44284385 2.37988 -7.691464 -0.3628198 -2.9294004 -1.1475819 -5.5638576 -4.3130937 2.757898 -8.500251 0.050068513 1.2908942 0.8949102 1.9596565 5.181503 3.4144492 -2.9284923 -0.63055396 10.253513 8.210023 -1.5962136 4.5056806 4.54146 2.4974272 -0.2639929 -9.5738325 -5.6299233 -4.461964 5.10628 7.507491 -7.966254 0.844923 -1.3106375 8.9482 2.5820103 -0.067688376 -0.7132414 8.331658 -0.832777 1.1224284 -7.1793203 4.097401 -5.7670426 3.4867048 3.4400218	(-)-epigallocatechin is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin.
91855695	-3.378204 9.003949 5.365927 -0.33170965 1.1108854 -25.426239 2.8154418 -0.8481963 15.45432 5.366734 -0.9987724 -6.7696905 -11.6274 8.014475 6.046392 -2.9716833 6.519952 -10.879988 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.1879425 3.4263465 7.227292 2.1638865 -7.9391375 2.6807625 -2.0154104 4.4088764 11.198294 21.130716 0.6502672 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080023 -2.0797164 1.827261 -4.177797 0.48275697 -0.7798535 8.5398855 -1.5238715 26.271612 9.003042 -3.5822322 12.423176 1.5314547 19.237255 0.38725942 -4.7269244 12.0574875 -4.1310983 -2.7228746 5.840466 -9.368538 1.5947087 6.7084217 -7.7930436 -0.015222013 5.4379506 5.234607 -1.6461515 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.57974315 -7.847579 -20.646643 14.047772 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601185 3.4897346 6.4829226 -2.6379185 11.8643055 3.390593 9.778667 -4.439964 -1.5154768 -0.741631 -0.14332536 4.555501 -1.8274854 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.66354 -0.68028134 -17.413654 -0.76945746 11.684587 4.9742713 -1.1210831 2.6074612 2.6469789 5.8511863 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.13079 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.743358 -4.945794 7.650072 -24.009033 19.745205 10.325375 -15.596883 10.63418 -0.13913924 6.0221257 -15.0780115 19.75004 26.946945 5.446705 6.905393 -4.0075974 19.731468 16.955719 -9.737084 0.2515691 4.987086 5.374306 27.888092 -9.403196 -10.181241 20.068682 -15.832391 2.7659142 11.69046 4.785335 -12.474125 5.085589 -0.02938126 7.5545487 22.83828 12.224641 24.607897 -5.840625 -22.872034 1.5011561 -10.823299 -1.3619895 7.462715 -3.439642 35.13739 9.552128 -13.006109 0.07958082 10.114422 13.960609 10.62742 -3.137255 -3.6944222 1.3371643 16.745968 15.767878 -3.860646 -1.672817 -13.267673 2.6065028 -12.812602 0.25469363 1.8054115 -4.5890107 4.263226 -10.624173 3.6955714 -1.6607087 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811495 2.2003355 1.8127186 2.684463 2.523518 0.6437386 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854945 -2.8390384 0.45269805 -0.3849706 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.5741625 10.725505 -3.2950537 0.4638806 6.6835494 -8.169264 -2.6617258 -1.2771399 -1.245734 12.158389 -4.942345 -12.155212 -12.187092 3.4411743 5.717198 5.412005 0.48984545 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500903 13.874313 -0.72995734 -16.94214 -7.776946 -4.6019373 -2.4676206 -1.4848166 -2.5791008 10.932325 3.0399103 1.7972952 -9.004242 -3.2135122 -2.4950337 4.3149943 4.5241446 -7.9857345 7.3830314 8.565902 11.090893 0.09942217 -18.462204 -8.657502 4.5258374 -9.023317 -7.8240213 3.213167 -1.0046694 2.3559647 -5.143489 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836344 1.5661482 1.1663306 18.879856 18.494146 -1.6546212 -8.551451 9.30306 8.265414 0.8641905 -3.8250422 2.731569 -0.18639524 12.355229 -11.248759 -7.202732 -5.327053 15.0412035 4.737291 6.119921 -7.7113976 22.250078 -1.7690585 5.572569 -18.601822 -2.865808 -4.610438 10.4208355 5.3474236	Beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)-D-Glcp is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
86309	-1.1857724 8.173659 -6.2270455 -6.8617287 2.9750063 -10.130152 -11.719636 4.5349517 -6.7202396 3.5429423 6.8085747 -7.0504117 2.3080328 5.5641747 1.4552246 -2.4821815 5.7195325 -0.2384847 -13.506106 9.548138 -10.024774 -3.570204 -1.5912061 -11.896969 -1.0764271 -2.2066262 2.3258162 10.937802 -2.9661326 -6.4768734 -2.726173 -0.8764819 5.082309 7.0400243 -1.0292435 7.714577 7.605391 4.0758934 0.5367495 1.6239094 -6.594843 4.5796394 4.6016517 -4.487461 -4.706874 -7.003549 11.085651 -9.231452 -4.784043 5.117086 11.248502 3.9516404 6.2727165 4.262885 -0.81520367 -0.04758125 -3.2549624 -6.6754746 -6.981421 -0.0130064 2.6767507 -0.3718351 -0.33910394 3.0306294 -3.706716 7.014811 1.1318595 0.6256518 -0.018172063 5.6785846 0.28497025 6.0726695 -4.011469 1.4076524 -5.837211 -2.8018053 -5.217607 6.3186717 11.311612 11.416684 0.83860123 -7.299426 0.037789993 1.3248279 -0.08527133 -6.255748 1.614682 -0.20873308 14.083371 -2.0941844 -5.024371 -10.150975 -1.7507815 5.826374 0.7657588 2.1356678 1.8043951 -4.7741218 -11.860641 2.3460743 0.67367023 -5.258175 -9.351321 -5.5146894 4.965586 2.0702972 -1.0129437 -6.1511393 -1.7342952 7.0326214 -5.8705254 -4.944636 -5.2847557 -2.4645696 6.233061 -8.093053 6.17877 5.0750732 -0.46187937 8.375914 2.5649464 -7.230402 -6.4090056 -3.204435 10.795309 -7.5637894 11.321851 9.940369 0.4330206 4.2576423 12.249373 0.54732126 -15.1224 9.459869 10.1862755 3.8656585 -4.200446 -7.1126966 4.6180973 6.109704 -2.041997 -0.44128376 0.44557357 5.279754 12.553232 -14.383169 -4.892169 6.3079076 -11.10607 2.93019 10.280691 -7.8472495 -9.551366 3.8049226 0.069618106 -2.5194254 8.434056 2.2049448 0.90245736 -9.954808 -5.39116 -3.9567442 -7.531573 -3.1979132 4.139875 -8.757473 18.791922 4.42987 -6.610149 -5.296067 -3.423197 -4.1163206 12.495256 -0.6929015 6.091552 -7.720296 8.010165 0.22589219 -9.212843 -0.89767087 14.580626 1.4598979 -5.5727215 -1.2637256 7.8443365 2.7627723 -11.483765 3.4027305 -1.0551116 2.2473137 16.048918 -2.2932866 0.062401373 -6.4309735 -7.152504 -4.3117585 5.8095255 -0.3617698 -0.25271282 -0.7002712 -0.065546535 -13.812528 2.4055996 4.770387 0.42671788 3.5098877 0.8186153 -1.642211 10.297177 5.8644757 -4.3117356 10.709056 5.157675 2.7141094 10.739169 5.2158475 -8.606988 2.2415814 -3.7730556 -2.0583887 7.222352 -10.398386 -12.96913 -3.9635088 -10.456113 3.620611 8.990307 -3.6096082 1.6385101 -1.2804406 2.4242501 13.763805 2.2525816 -5.5861883 -3.0732327 4.7235184 -2.9631617 2.5079503 1.6174618 0.21367213 2.3223047 -6.9131947 -4.0364304 3.7786872 -3.5815406 -5.4519076 8.723887 1.9498593 -8.82978 3.376639 4.25247 9.717296 8.692689 -1.5770321 -11.594025 1.2767913 7.78065 -6.230104 4.494585 -8.915846 -3.8131645 -3.0582736 -7.061411 3.6978958 -11.422508 -3.939621 -2.8685007 3.6280975 2.952085 4.320399 2.061192 -1.6933551 3.1169827 11.7308235 16.482092 -11.530717 1.7199235 6.622616 -0.8941029 0.04521832 -14.480968 -9.224218 -6.476956 9.992475 3.7157962 -3.9680786 4.4597793 -2.88583 5.2789125 -2.2418602 5.154661 0.15407112 10.111097 -4.87107 3.5822833 -9.295088 3.8996634 4.5792065 2.2106688 7.954387	Flucycloxuron is a benzoylurea insecticide, a member of monochlorobenzenes, a member of phenylureas, a difluorobenzene and a member of cyclopropanes. It has a role as a mite growth regulator.
6992103	0.6314749 1.6440313 4.063581 -4.074357 -0.5864562 -7.6629224 -0.024165109 1.5589777 -2.7329042 2.7447135 5.946979 -4.173378 0.7911894 -2.731411 -1.7666278 -3.4289622 -5.4749875 0.7101177 -2.88451 1.9807814 -7.412906 -4.239071 -6.7250094 -6.47097 -0.10625225 4.8250012 2.8482873 2.4900515 -1.7628342 -3.7803202 -2.7145796 -6.402664 -0.7502916 4.395959 3.3298426 1.8098303 -2.480445 3.4342763 2.7198133 6.3118205 -1.8170112 -6.852538 0.9670895 3.2430816 -4.03016 1.6791651 1.8014659 0.47024226 -4.2620554 3.5776274 7.5831304 0.11466089 3.2955883 3.7420793 3.4222093 -1.1499398 3.5227253 -0.6139161 -1.9771409 0.35317683 -1.039089 -3.0669696 0.81585646 3.6677935 -3.8200393 2.5059533 1.3184565 -0.4155801 -0.23538357 -0.3193903 2.0607433 3.1582432 -2.515508 -2.2338967 -4.544363 0.30554116 -3.9413028 -1.6733981 -2.6063848 3.6039069 -4.2565217 -1.9721503 -0.60004395 1.9136324 2.2169175 -3.1056151 0.16400778 4.8606353 -2.192863 3.9065413 -0.725949 2.9666343 -1.447542 1.8669704 -5.1365347 0.31611013 0.37028283 -1.1679893 -2.880362 0.24094023 1.6979201 2.6164186 -2.3938456 -1.5418694 -1.736512 -1.6169312 0.20616958 -1.0645901 -1.0057719 2.7412145 -1.7996985 -4.000792 -2.9423926 1.6807275 1.3687842 -0.5487025 1.0085117 -1.1865748 4.566762 2.1162982 3.949191 -0.8578764 -3.7772245 -2.2497985 0.8566892 -4.2416086 6.8366213 4.982256 -0.17322801 -0.85449076 5.4978986 -0.0973223 -2.7995834 2.9578955 1.8687956 0.2985184 0.57605314 -0.57565033 6.245411 0.036836267 -0.56656927 -0.1217001 3.882578 7.2937365 7.2131143 -2.7716968 1.5326729 4.501803 -1.2049327 1.5187517 -0.20215863 2.8417926 -4.522854 -1.6859239 1.6234012 -0.19210884 2.2804956 2.0879767 1.7287395 -0.5446586 -5.4458156 3.0178099 -0.29383957 -5.134081 1.1075875 -7.3608723 4.6599455 2.6386962 -4.24076 3.1875005 -1.6470261 2.2835374 -0.30523032 -2.1967912 1.5348713 -2.1696618 7.208826 1.709382 -1.4309944 -7.3822484 5.4790096 1.7179158 -2.7107258 0.59403956 1.566015 0.5843054 -4.564141 -0.5634988 3.749309 3.9697857 5.1802163 7.505171 -0.55156493 -3.2162573 -7.1594267 1.650226 -1.3285624 1.5317142 3.3821545 -1.2666054 -5.405404 -1.1408457 1.4013608 3.4309633 -1.0796076 -0.65086454 2.4176686 -0.24590245 2.456709 1.7338574 -1.9897527 -0.453587 -0.85795295 0.09677574 2.4286618 1.8543147 -4.9667406 -1.474391 1.4747326 1.5535477 0.8105707 4.135948 -1.5378025 1.914992 -7.671723 -1.0644208 -1.4928706 -1.5697217 -4.453382 4.586559 -0.9033952 4.877245 -3.267589 -2.6111166 4.2560544 -0.43655655 4.3329844 -1.0323396 0.48140633 1.4503386 4.7212033 0.5045606 -0.84081537 -3.438157 1.0611074 -2.9876196 -0.32162288 0.7867719 -5.6488857 3.038705 4.721825 2.5710745 0.17809026 3.0848196 -1.6664443 0.018451624 4.536288 -7.2902856 2.575308 -0.5365769 2.5450585 -2.8189645 0.6682241 -1.542156 2.581204 1.98742 5.8857136 1.7129772 9.178191 -0.4202004 -1.8450694 0.8256777 4.6117783 5.9058332 6.5664654 -0.6659596 2.9040203 0.22492193 -3.1002607 -3.6526468 -1.7636135 -1.4812342 -4.5661726 -0.22057346 5.5354137 1.2785063 -0.60080993 1.118669 4.411068 0.11453169 10.7000885 2.749149 2.2749846 -4.01155 0.1568043 -3.2775133 -1.304837 0.08394122 5.841861 -0.30499274	L-cystine zwitterion is a cystine zwitterion. It is an enantiomer of a D-cystine zwitterion. It is a tautomer of a L-cystine.
25245756	1.9358791 2.1650505 2.5246954 -3.623003 -4.6303625 -6.5857854 0.07360591 2.599961 -2.0927567 3.5433269 3.6320825 -2.1482801 1.600347 -3.9805875 -1.3864727 -4.0275397 0.30758214 -0.4340582 -2.7673705 1.8666706 -3.6773424 -5.973495 -2.5050147 -6.114883 -2.267307 1.9427286 3.8857691 4.9462194 -2.3174365 -5.108075 -4.624721 -5.0187774 1.2052878 2.6685157 2.5907311 3.116201 -0.16594216 4.175009 1.6345199 8.664939 -3.0161853 -0.04908949 1.250984 -0.041491482 -2.5347078 2.754681 0.23941907 -0.9519374 -3.6511722 -0.72463113 6.9438524 0.25400558 2.4709806 4.7101617 3.6552498 1.2140646 1.2963035 -1.71742 -0.55429816 -0.36823964 1.8047994 -1.3812807 -1.0170606 0.90766764 -2.7453554 2.9759908 2.8570468 0.64651823 3.202819 -1.6575669 4.382977 4.128835 -5.941441 -2.32156 -4.2846966 -3.0726397 -4.95639 -1.1904231 0.26396444 1.7760212 -3.1097817 -6.0221705 -2.053866 1.036595 3.3637738 -2.168475 -3.7665243 3.6335225 -0.94843566 1.3562807 -0.8048993 1.9089702 0.3836113 3.993867 -3.1607573 0.87312025 2.8628342 -3.1321778 -3.1505432 -1.3090711 3.600801 -2.2615938 -2.807017 -3.7094903 -3.7120628 -1.4236529 -2.2405393 -2.7645426 1.1144261 3.4051285 -0.42551094 -0.7073544 -4.560756 0.19634888 1.8691695 0.72426933 1.99481 1.0271224 1.6144546 2.232563 3.601208 -3.5191429 -0.7436975 -3.0120344 0.09192863 -3.7958033 5.0541534 4.65255 -0.32144415 1.1797626 3.1074674 -1.2799408 -5.1095843 3.1657796 3.0745027 1.9747459 0.49291933 -1.4624988 8.209626 1.0480363 0.6242565 -0.3784728 -1.2772981 5.3383403 5.5024467 -6.8849874 -0.31470552 2.9959838 1.985451 0.55501205 -0.6562233 0.24510875 -3.3650599 -2.0486033 1.780268 0.7163895 4.637072 1.2356489 3.5701115 -0.95603955 -7.68159 2.638719 0.6810781 -3.500354 0.87405145 -6.0074954 4.387418 4.0380673 -4.84597 1.5279928 -0.65953875 2.6085196 2.1450698 1.5759974 0.9889041 -0.78927773 4.307884 4.280175 1.0777031 -4.252014 4.8695736 -1.3102844 -4.936983 0.82755035 0.10083079 -1.1012499 -6.0267878 1.9828973 0.7686069 1.8067935 5.3342667 5.372133 2.7950559 0.027286334 -4.383515 1.6495571 5.334493 1.3795059 0.41493288 -1.7284784 -6.4893703 -0.7962638 1.27527 5.066835 -1.7714682 -2.392798 4.117709 0.71009326 3.275093 2.9933276 -0.710222 0.17161253 1.1893259 -1.358284 5.6816926 -1.7610248 -4.6383257 -4.2774816 3.0906339 1.9071821 1.2720149 4.1685205 -5.1073585 3.1679258 -6.030419 1.0465038 1.142519 2.5327063 -3.1644938 0.1067821 0.95087856 3.0597978 -3.7230537 -1.9821595 1.775801 -0.6680038 2.770064 -3.3219376 -2.5753562 -0.648808 3.5018795 0.5674387 -2.605045 -1.3264481 1.8927894 -3.463354 0.19567296 2.8365078 -2.9098756 -0.27871993 5.285735 2.0332403 -1.8651971 1.1475475 -1.3109267 0.10808276 4.284756 -1.9095443 1.1947474 -3.541309 1.6489569 -5.8113575 0.5376205 -2.0506172 -1.6034142 2.0592473 0.9641163 1.0410359 2.9834387 -3.1937516 -2.0453608 2.3052287 6.4481173 6.4565225 1.3770796 0.1899497 1.322611 -0.8589208 -3.4752743 -0.66672146 -3.863524 2.126142 -0.9947671 -3.0788789 1.1323329 -0.70550114 1.6669058 -0.22709012 0.6113702 -0.15189978 9.101546 0.5001227 1.462327 -1.7784281 -0.052283872 -3.4339304 0.6106917 0.5334285 5.9431634 2.4292476	(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is a conjugate base of a (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid.
118797930	-0.16637592 12.943651 0.17869152 -3.0729053 5.5885253 -17.797117 -7.793109 9.255524 6.6054015 5.2977157 6.818065 -12.545104 -1.3275986 11.758249 5.088833 -2.3263328 1.3634799 -0.53912896 -23.715654 9.5474205 -11.108899 -7.7903156 -13.90111 -5.15291 -9.403006 1.6415167 -3.4958904 8.129246 -1.8045614 -9.085348 2.9890685 1.6959664 4.4381227 4.062386 11.856757 -0.009303264 1.9987537 8.923091 4.772008 -3.050861 -7.4716315 2.00056 -3.7543492 -2.855461 -9.669185 -1.9354665 3.68228 0.94640255 0.12680155 6.757927 9.5320425 -2.5308084 5.986922 5.515563 8.298806 -3.872414 -1.4332293 -3.2855752 -7.7026224 -6.734423 -1.657008 -6.131141 6.213261 7.413721 -7.137481 1.9504117 0.9034936 2.0171642 1.7352701 3.1233487 -1.2156088 3.7926831 -10.412289 1.2879989 -2.6876512 3.357324 -11.47194 8.122923 3.0137432 8.408602 -2.51479 -3.313503 2.6173573 6.4450502 -1.1108497 0.04375035 11.352314 2.6228993 8.233178 -7.110849 -5.0440655 -3.858683 1.2007223 -1.4675335 -3.8172135 -0.8709514 5.7472963 -0.046631724 -2.448833 -2.536554 2.9931452 2.1687136 -10.011919 -1.6649809 4.3730736 -3.3833165 6.249354 -2.5940175 1.8453372 8.740778 -5.843496 -3.123804 -3.8383567 -3.182192 12.347695 -4.0764556 2.9014053 3.0912347 13.275915 7.7739277 9.593062 -1.6302514 -19.024288 0.15772158 9.6929655 -11.082552 19.78621 8.361134 -0.5302125 7.766248 7.3140407 3.3081558 -11.942322 11.990096 20.740309 3.5111651 4.047163 -4.91926 14.744171 12.346241 1.4858041 -2.0584068 4.750666 9.263353 17.258497 -11.250019 -3.6929522 14.572244 -16.499437 2.5460308 12.417535 1.3454003 -19.374924 -0.3401089 -3.6335592 3.4439294 14.867757 9.980957 12.438768 -7.8372726 -5.6124177 0.94233465 -13.494882 -5.8836584 3.6252747 -12.661 23.590775 5.6331863 -4.6534815 -2.3548656 1.2254192 0.68558496 11.584312 -6.1444817 2.656594 -3.6710823 9.045447 1.5959411 2.2480793 -1.0722504 0.6165586 -1.53126 -2.9995177 -5.742194 13.460678 -2.7202477 -3.202022 -2.1017609 0.47705346 -3.572358 17.259567 3.9612548 0.557199 -3.4461765 -4.905206 2.8210456 -1.9522616 -5.3989854 -2.0333123 -3.7193737 0.85236645 -8.821925 8.240758 7.900899 3.0993261 4.718157 2.915617 -3.9360993 9.990074 10.3355875 4.031059 5.045697 0.30457088 7.7780075 0.7731033 9.986484 0.40160024 7.988737 3.549346 -3.1320884 -1.3729126 -15.38751 -6.431632 2.5097218 -9.979196 -7.265791 -2.8674133 -5.2756395 2.9592137 -3.9315395 -2.2144418 9.043118 -0.9777482 -2.1767886 -0.51160955 3.132662 8.999542 -0.69496715 -0.9286344 -2.5556214 2.0753129 -6.2438674 -5.362573 -1.2531447 6.900397 -2.560482 0.72739965 -4.8733315 -2.4021142 -2.8080814 6.303305 6.421095 2.8609805 0.92198694 -2.165836 8.7732 0.36550742 -17.23863 -3.093267 -1.7924566 -5.5132775 -4.3358 -1.0527452 3.3665469 0.42359594 -3.1230524 2.1734052 3.0583963 2.099319 0.387582 0.1266698 4.5334044 5.954994 0.65991336 16.935453 -1.0399389 4.089522 -5.638557 -1.9277086 0.77633816 1.6310318 -7.7611294 -3.874387 3.1043963 6.5646887 -11.349295 0.77323085 -5.755187 3.5566564 -6.478514 8.056513 -1.4925158 8.579927 -5.5278807 0.6050288 -8.095895 -2.4335647 2.3990836 1.4988346 3.4496787	3'-L-histidyl-AMP is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-histidine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
84815	-0.4852205 1.3801637 -0.49902126 -1.3737723 1.0093236 -3.4725115 -0.54801947 0.9016589 -1.8593887 1.3622497 1.2531596 -4.1594887 0.25792837 0.3981323 -0.30136624 -0.66104245 -0.3008878 -1.5353128 -4.4982195 2.4738724 -2.9909186 -2.6420386 -2.0858886 -4.022964 -1.0986329 2.636081 0.19673082 2.4464855 -1.9510849 -3.5553012 -0.7535732 -0.90494514 0.7680506 3.88989 2.4362986 1.6629823 -3.0196233 2.8790228 0.81885874 3.368519 -0.50893027 -0.5711209 0.027068958 1.1478146 -3.5339715 0.042898178 0.15511936 0.6108213 -0.9933642 1.9382135 1.5726373 -0.12138486 0.45031816 1.8717091 2.4217718 -0.5387195 0.96597934 0.5174981 -0.15251468 -1.7158906 -1.6456106 -3.36551 2.7152183 5.0174937 -2.4088461 1.2093251 0.49135303 1.4462366 -1.6317737 0.82755727 0.87884426 1.713981 -2.7185233 -0.122088835 -1.386308 -0.50528646 -1.5473999 -0.24804382 -0.39690858 1.215961 -3.1426985 -0.11272141 -0.5664052 2.7310529 1.2998725 -1.9681537 -0.9787359 1.3301703 1.4565133 0.1849631 -0.92791927 1.3461272 0.26476002 2.0325985 -0.5259829 0.14756009 -0.4429822 -1.1534336 -0.31179237 1.0211444 0.98602 2.0635557 -0.15128118 -0.36441675 -1.0314265 -0.61003494 -0.17157991 1.1795588 -0.71258944 2.078165 -1.0601089 -1.1559567 -3.0630012 -0.20135033 -1.0179895 -1.6708887 1.2726648 1.3995472 2.2505145 2.470679 0.18899667 1.6481205 -1.9127456 -0.56990516 0.56756604 -1.6740917 3.872458 2.3945928 -1.2666688 -0.08737085 3.3364787 0.5495575 -1.6704105 2.8024356 1.5233402 -0.2519629 -1.0714241 0.91236717 4.8390994 0.39380407 -0.63889986 0.17580622 0.7203586 2.8824277 4.669846 -2.845756 -1.7055931 2.877286 -2.3070295 1.1584357 0.11724973 -0.21693823 -2.3750567 1.2483084 -0.388232 0.25476006 1.4703795 2.294142 2.7079344 -1.3084731 -3.6979806 0.70410895 -0.78710103 -2.62531 0.48702213 -2.039616 3.5571558 2.943773 -1.6116157 0.4703131 -0.762962 1.6119853 0.3183064 0.51336026 0.07711374 -1.189311 5.696 2.5437365 -3.2615747 -4.5301023 2.241763 -1.4308805 -2.0805695 -0.071663834 3.168859 2.2620225 -2.1318693 -1.77916 2.2020872 1.883369 3.0509803 2.4918785 0.80696803 -2.6708908 -1.4005264 1.1398139 -0.25971556 0.785792 1.779537 -1.6354702 -2.644284 -1.2479211 0.5660635 1.3725123 -0.8688158 -0.7984621 1.4751915 0.033109426 2.0638967 0.61503226 -0.49287438 0.66617644 0.16073537 -0.3258251 2.2122805 1.3257328 -2.7030897 0.17560956 2.3295777 -0.31520995 -1.2873961 1.5825639 -1.672102 1.8872919 -5.8276825 0.3699835 -1.9514328 0.30974975 -2.3661773 2.0544744 0.7989469 2.4221451 -2.7397232 -1.7352856 0.5157354 0.9208015 1.9174079 -0.28777808 0.08977893 -0.4449113 0.87703985 0.7013187 1.251829 -0.39948404 0.0037231073 -1.856756 1.0186923 -1.8018321 -1.9371179 0.3557869 2.4188921 0.5566982 -0.9537019 1.3199543 -0.7757576 0.24602935 3.1108775 -3.5501034 -0.23613033 0.2558443 0.80067277 -2.1748018 -2.0861151 -1.7451928 1.5238682 0.87132907 3.716679 0.2685453 3.495821 -0.9152892 -1.2192811 -0.74848735 2.6465182 2.779672 2.8332825 -0.19135816 -0.3530069 -0.8441536 -0.3602708 -2.4458919 -2.269062 -1.5385904 -0.44838366 1.0220091 2.8836303 -0.28098214 0.83908105 0.6282019 1.8939888 0.2717415 4.9049883 -0.3375926 1.8734462 -1.70933 -0.6304612 -2.8913128 0.25803334 0.6987901 2.0424118 0.66243756	D-methionine is an optically active form of methionine having D-configuration. It is a methionine and a D-alpha-amino acid. It is a conjugate base of a D-methioninium. It is a conjugate acid of a D-methioninate. It is an enantiomer of a L-methionine. It is a tautomer of a D-methionine zwitterion.
46878376	1.9541646 3.2388914 2.3081448 -7.6969957 -0.8151848 -9.775034 -2.2926028 4.1790223 -4.4298325 3.9305053 6.1740026 -7.4960737 -0.18714257 -4.835675 -2.910097 -6.1278725 -4.570339 -0.6255304 -4.926244 1.268747 -8.6149435 -6.1156216 -5.9952927 -6.4235315 -1.6089642 4.3501463 3.2890859 2.7406127 -2.1509144 -7.017043 -1.9344909 -7.1756334 -0.85659695 4.425334 4.4289885 1.1688647 -2.5111601 5.0411673 1.6107411 9.59827 -5.0982647 -5.1505504 -0.9471439 0.6479013 -6.426899 2.1571732 -0.5339062 1.0858264 -5.1680646 4.410061 8.123444 0.68787146 3.4154053 4.3269696 5.379156 -0.8638264 3.8313138 -0.9808864 -3.8443737 -0.52420723 2.5549655 -2.6787674 3.1838667 1.8895684 -3.2880354 4.681366 4.005436 0.77244633 1.3922108 -0.8602066 2.7041562 3.8768 -7.033381 -1.3583492 -6.4676523 -0.60943615 -3.3876119 -2.0942972 -1.3296081 5.674003 -6.1545224 -6.178301 -4.2244024 3.861739 3.2229726 -4.122264 0.67483175 6.620392 0.43158692 4.069172 -1.1093044 2.8815796 -2.7069108 1.8141952 -4.423518 1.8214574 0.9374747 -1.9014553 -2.8458436 0.6002357 3.7715807 1.0312653 -4.906819 -4.0823126 -2.5799694 -2.9312186 0.28865853 -2.4361305 -0.21415862 4.002679 -4.51323 -1.8708955 -3.9696836 2.8110502 5.0599647 -1.775845 4.2971435 -0.014814541 4.2844596 3.9361162 7.1274204 -3.0311837 -4.47681 -1.6544304 -0.037971348 -5.6886573 7.593578 9.143773 0.794771 0.04120609 8.373072 -0.7894067 -3.5547485 4.310645 3.0396984 -0.40002805 0.88205606 -1.6316235 11.212335 -2.3307455 -0.7859044 -2.4708848 2.9847217 6.6284885 7.5325522 -6.2551284 1.1810318 5.337895 -2.8433018 0.8347087 0.91987276 2.5600553 -5.4074903 -2.3291776 0.7949507 0.27131128 7.6321454 3.0830252 4.7359557 0.39313653 -8.3094225 2.1057186 -1.1151788 -6.9133773 3.0848112 -8.546753 6.6211996 2.9541368 -5.5520334 3.0098917 -1.0791925 4.5170617 0.7482472 0.41540408 1.4286653 -3.1037695 7.6043606 5.399358 -4.0286283 -12.204915 6.8167405 0.25376514 -3.7608483 1.1932294 2.8388371 -0.47758156 -4.1916122 1.4947989 4.8918023 6.4936023 8.5541 10.163301 -0.6777032 -0.96229434 -7.8063173 2.0325804 1.8887252 2.8236535 2.2199879 -1.7926555 -7.4076204 -2.2859848 2.1277826 6.064943 -1.3321341 -2.7700648 4.6748757 3.7092247 4.2374988 5.6049843 -2.179545 -0.14631897 -0.23728678 -1.4236381 2.7159839 0.393511 -6.332675 -1.9345974 3.3097453 1.2873373 1.0030733 1.8848007 -4.027689 2.9070585 -9.0805645 -0.57742083 -1.388995 -1.312789 -6.73294 4.3511395 -2.5081146 2.7543318 -6.615988 -2.2109635 4.996389 0.7798942 6.7082047 -1.8928256 0.9996779 2.2801569 5.6332726 1.476257 -2.150592 -2.177543 2.7643218 -3.962298 -0.99814576 2.7028987 -4.0307465 2.744359 6.859694 2.513117 -1.0012395 6.05325 -1.4418627 1.8549814 5.442293 -6.6865005 2.652275 -1.9491515 3.5456104 -4.6801105 2.2732904 -1.3723344 2.7094986 3.1672332 1.3491696 2.9510539 7.1794076 -1.8929867 -3.9774551 2.1219857 6.4050074 5.204387 5.5075545 -0.8453236 3.2139716 -0.45751655 -3.4465866 -1.8705487 -2.1205688 -1.9561744 -3.4700227 -2.0979693 7.2219787 -0.40374663 0.90087897 -0.52498096 2.0926957 -2.10721 12.025438 1.2425663 3.4583266 -4.4289823 -1.4567274 -6.486833 -1.3092283 0.64845 7.0706916 2.5953739	(N(omega)-L-arginino)succinate(1-) is conjugate base of (N(omega)-L-arginino)succinic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (N(omega)-L-arginino)succinic acid.
136948126	0.21362683 13.393002 -9.614369 -3.6176264 -10.043197 -16.159851 -13.468342 0.96080977 10.012226 8.308069 8.499187 -12.546097 -5.658454 30.352942 11.814399 -1.6965928 19.075493 -3.4024653 -30.255169 11.727333 -9.203881 -21.100574 -10.156166 -5.773659 -9.065303 -1.8780129 -1.9390984 22.75588 -4.132073 -12.828971 0.581954 -5.900302 5.624277 14.274624 18.947363 4.0696287 -1.243536 11.323087 -2.4043226 -3.4461749 -4.5575495 6.2280912 4.046624 -15.654204 2.450984 -7.548876 8.927548 -7.369291 2.9966457 14.610769 16.523989 -10.59331 13.3171215 5.022678 6.6465955 6.5940933 -11.885203 -1.4714541 -10.476135 -2.7756376 9.380863 -8.034362 -6.5862017 12.729356 -7.954019 0.3367185 5.994772 17.67581 -0.36810791 -1.8957553 -0.15521687 1.5446988 -15.385461 -3.6649785 -0.5396969 -11.438106 -13.801773 22.727592 16.595945 19.33028 -9.354784 -9.756484 0.32189575 10.40508 5.58013 -11.592726 3.9760044 -8.610322 21.744335 -10.434952 -6.1284003 -2.4846725 0.5642057 0.49749583 -7.324661 10.464896 4.275297 5.6447296 -5.8908386 -3.9550154 4.9288864 -20.696548 -19.929361 -2.36774 13.196147 4.7383065 3.2133439 -14.101313 -0.78237176 2.1155667 -9.338892 1.8144398 -4.709533 -3.79194 22.653265 -9.871525 -0.01720637 -1.0769012 14.850468 13.373912 9.339434 -0.6193449 -10.953855 -4.0517488 15.71675 -25.465658 25.738302 7.821597 -11.138883 14.457827 6.9608235 2.4329338 -23.89255 13.668443 28.535416 11.009707 4.9719567 -2.3826725 15.296427 24.225552 -5.1626444 -4.122462 -8.283006 7.307341 19.430298 -9.954035 -9.713989 14.753499 -15.062391 -1.2062435 7.942027 -4.411385 -32.2295 5.876513 -4.015137 -0.26551005 17.508947 9.362776 9.59634 -12.3438015 -14.868876 5.752833 -9.913809 -5.030726 9.362508 -9.132464 28.551617 17.198345 -19.012989 -9.294529 4.1302843 15.630475 10.380189 -0.7599927 -1.7561113 -4.320723 6.1396084 13.505283 -2.940814 5.80572 0.40083337 -0.49041033 -17.237679 -9.777809 4.5348535 -13.815801 -17.728859 11.706781 3.5656245 5.1561375 14.231351 6.832641 2.5232613 2.5107996 -4.060654 -2.4396045 9.077743 -8.002962 1.3155904 4.967076 3.6911683 -11.609005 5.643172 17.006548 1.8736818 4.4756465 7.053588 -8.87779 9.8633175 10.413813 -0.29014376 8.035787 -1.8836386 -4.37266 3.6564612 1.0108845 2.684245 3.8413482 -2.355864 -5.761542 5.6677303 -17.589455 -6.419018 -1.5872649 -10.271878 -12.622201 3.2978637 -6.937275 7.5680947 -6.114665 9.14412 13.56173 8.683035 -5.3027396 0.46633586 0.22452715 2.3212533 -1.0932227 -5.3013268 -10.905937 -3.6189556 -10.811537 -13.603954 1.3491843 0.46262196 -6.0109944 5.727904 1.6460724 -8.434011 -10.290145 8.714507 9.5412 4.267374 4.9486685 -0.20447169 5.2433534 9.223425 -14.760103 2.3801982 -8.113356 -8.326759 -7.019138 -13.322601 2.1002555 -13.183213 0.7090986 0.9759387 0.39614123 5.5373664 7.0009565 7.258713 -6.0352488 1.4145641 16.166546 16.157387 -5.5864086 6.8485765 6.168455 0.072437614 -3.6520536 -23.667023 -6.447696 -10.952747 14.583007 11.447523 -15.565007 -5.3022313 -0.10231888 11.243985 4.1046124 1.8542771 -4.1995287 25.809422 -7.1748824 0.3336104 -20.689236 3.977323 -5.457247 1.1044226 9.678785	2'-hydroxyrifampicin(1-) is an organic cation obtained that is the conjugate base of 2'-hydroxyrifampicin. is the major structure at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2'-hydroxyrifampicin.
54675859	1.8106263 5.6538353 -1.8695997 -3.4898715 -1.8006037 -6.621904 -5.0819497 2.4202292 -4.451381 3.3024318 5.470051 -4.5061574 2.3149543 3.7585025 2.40746 -3.031602 2.8524213 0.73704755 -6.872049 3.1425078 -2.3798127 -3.82945 0.32387072 -5.489892 -1.9924204 -0.3766571 1.884824 5.4156494 -2.5530758 -4.5063925 -3.0508552 -0.45817927 2.6542585 3.256725 2.3203523 4.6297674 1.3686397 1.725259 0.89068276 3.2765596 -1.6319014 1.1881963 1.2509288 -2.2119398 -1.1148847 2.0003517 4.788464 -3.3417935 -2.3208117 -1.2059293 5.2460327 0.73467445 1.2131829 3.4013388 -1.4375354 0.4909218 -2.5923545 -2.5725944 -1.7923075 -1.2329284 0.40824974 -0.44989622 -0.8580685 1.4785076 -3.3262408 3.7386348 0.62097514 1.8437227 -0.4096619 -0.2126792 3.2938364 2.943283 -3.8607745 -1.5368788 -2.968983 -3.443197 -5.5365 4.022193 5.7653375 5.854021 -0.14359121 -4.7972794 -0.14414793 1.8550825 0.13582444 -1.1661253 -2.5594158 -0.10376552 4.4546485 -0.9196709 -1.6872067 -3.9090366 0.19177556 2.1934557 -1.0339187 1.429608 1.2363473 -2.5941486 -5.4985857 0.43816018 1.3071287 -5.1960025 -4.497547 -2.9869082 1.0721068 0.17987275 -0.8290812 -2.5535762 1.7623698 0.39704263 -1.1089232 -1.8724941 -5.3966823 -3.4221966 3.896955 -2.1455362 1.2955629 2.721059 0.7044823 5.777949 2.962938 -3.1375172 -1.9083836 -1.6754531 5.0250506 -5.4006586 4.948525 4.8563147 -1.5456378 1.181494 2.9241936 -0.6195889 -7.1988573 1.7940611 6.1837068 1.8399465 -1.0118376 -5.657427 3.083036 4.0669217 -0.8763824 0.6997234 -0.8519268 3.95069 7.380314 -6.551544 -2.729286 3.0031278 -2.6031158 0.045927227 4.405376 -3.386404 -7.2221975 1.1659703 -0.013067558 -1.1720285 2.7873278 0.8583091 1.2821417 -5.5754213 -2.4697692 1.5655427 -1.6519499 -1.9981657 3.8224947 -3.3582218 7.3136053 4.695353 -2.4191318 -2.4876475 -1.2289941 1.9480417 4.974716 -0.016732084 1.690969 -1.1224823 5.354686 1.1294451 -3.1792104 -0.41192314 5.6254916 -2.645157 -6.6204343 -2.38164 1.4446006 -0.278802 -6.5688686 2.1283178 -1.861541 -1.0125945 6.9812074 0.94281495 2.4452782 -1.3725333 -3.1522746 -0.52411366 5.738198 -1.0575076 -0.69251454 -0.9816454 -0.20889606 -5.2394595 0.9467979 2.5159464 -0.4924827 -0.21306582 2.3340042 -2.8864198 6.0119424 1.2473739 -0.6565405 5.86154 2.8899002 1.1560711 6.2996516 -0.14364882 -1.7499539 -0.2954374 0.3019402 -1.0944483 1.6590182 -1.9773198 -5.1723013 -1.304335 -5.189958 1.417779 4.631151 -1.1086361 0.5702624 -1.9337115 2.5473363 6.1096244 1.1795845 -1.5629795 -1.363472 -1.3747245 -2.9710355 -1.3646826 -0.38446137 -1.8042039 0.5130471 -4.1822557 -2.9457126 0.115027405 0.09377959 -1.4721133 1.2687323 1.6186553 -3.3037026 2.371483 2.3176227 3.9865165 1.3022026 -0.24044228 -3.0469637 -1.3090575 4.3686376 -1.4206574 1.538565 -6.5837784 0.71770406 -4.846382 -4.1613092 1.6061292 -4.262199 0.9971389 0.87304497 1.5181166 0.96602905 2.0111337 1.0401697 -0.049134612 2.7436965 7.3277187 3.9203897 -1.3531655 2.0551786 4.042621 -0.9276409 -1.146599 -6.120501 -1.6778008 -2.0089347 3.3999293 0.9155112 -1.4053679 3.8472047 0.49555612 1.9605298 1.2721922 3.3809795 0.57236564 2.2996624 -1.5356919 1.4475217 -2.8736985 1.3383744 2.185301 2.8102677 2.1138005	Cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is a conjugate base of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
52951185	6.378828 4.6287436 -1.4426556 -3.258387 -6.073391 -4.496109 -4.5293183 -1.8140478 4.739131 10.271317 9.886438 -8.927153 -3.9907372 15.493374 4.397459 0.36107686 17.942501 -4.342392 -11.90744 6.6688704 -4.8393164 -16.072319 -9.982239 1.5135916 -10.451526 3.7898319 -0.817904 18.171776 -0.03410949 -9.501109 3.1519306 3.0137496 -2.3421178 8.428511 13.893708 -0.6613612 -1.661526 6.880704 -6.9278345 -0.08174214 -8.651079 6.836872 18.847383 -5.192082 -3.2819757 -3.2605917 1.7378283 -0.8219314 -2.7532299 6.2788453 7.943018 -8.432161 5.9065332 -0.44554687 3.5481105 12.482001 -1.160067 11.214143 -1.709669 -0.5922065 10.894149 -9.645247 -3.6179357 17.06451 -6.3790703 -4.396587 3.4792442 6.197651 3.587688 -5.556909 -8.716264 1.4943708 -11.247314 -2.9284568 6.1341705 -6.39717 -0.27972013 12.723502 4.710407 6.4626555 -4.245697 -2.1494699 -0.68793607 10.353174 3.4541726 -7.4398055 4.9988728 -6.6038084 13.003041 -3.5960925 5.175527 -1.6728694 -5.1735587 3.6237617 -1.5987675 7.629416 -0.23500927 5.568628 -7.524165 -4.3395076 2.1826527 -14.192729 -8.277626 2.777915 7.9904146 7.9777436 -8.678048 -12.656512 -5.790945 11.295359 -10.597215 7.4649024 4.8777647 -2.2366629 10.479248 -8.577528 1.1647047 -2.098711 7.428034 10.963469 3.5128994 6.029262 -4.9217777 -3.5194535 12.493518 -15.394595 12.9741125 3.025722 -5.308668 11.247534 1.7017108 2.8683867 -13.8328905 4.0596023 12.624062 6.31409 5.073602 3.7783704 14.246752 10.521474 -8.824357 0.23026295 0.90371114 5.2555537 2.388508 -9.510262 -9.355448 6.953339 -6.9151797 -0.22613266 -7.455761 -2.6019814 -9.601975 4.4214325 7.8999968 -2.293162 7.263151 5.9804473 10.733699 -6.7255797 -6.6323504 2.8986259 -7.768958 -4.288035 -16.196512 0.12818255 13.369189 3.5411904 -8.657191 -5.3048024 2.8539398 8.150944 1.0550798 1.9721726 -4.7872577 -5.2188168 -1.0995073 10.553898 -3.2483945 2.7699873 -5.5502644 6.059963 -10.082428 -0.16621426 6.977496 -0.4517779 -7.845474 2.6266804 3.3935554 2.2777305 11.304226 6.634157 5.9493213 -8.741685 6.1578016 0.71186984 9.320842 -2.315522 2.9843624 4.1007032 3.5749662 3.3887217 6.6933756 12.239504 4.3900323 5.6602054 7.9097686 -1.0440205 4.0547695 8.529059 0.67332983 -0.5583652 -8.6384115 -9.62283 4.360537 2.6008112 0.117394835 -3.1714623 1.8958547 3.0023618 7.0009937 -6.8072524 -7.070873 -0.53250515 0.33569077 -12.316724 -4.1822867 3.575461 1.9735729 8.8671875 -1.4146886 1.8590331 4.8011246 -5.5850825 1.7473892 4.51919 4.8055806 -0.13703695 -4.354233 -13.051498 -6.6887593 1.0407794 -7.411966 3.3913567 -8.331847 -4.0582004 -1.1350558 8.01804 -4.6571918 -8.176453 2.207504 2.3498425 -4.2633605 2.7019947 0.71401966 12.495754 7.2666535 -5.409137 2.7662263 0.38986146 -11.387427 2.5733235 -7.8691034 -0.23222844 -5.994322 -6.474436 3.1131916 -1.981091 6.262801 -4.2953887 -0.46679372 -1.9098797 -4.334696 12.17866 8.675581 -2.466836 -4.1683345 2.1740777 -3.3571284 -8.058476 -14.079087 -4.169892 0.69808227 0.9763552 -1.5335435 -8.138412 -15.043995 0.1415308 12.372851 5.2150583 5.7475095 -3.6124876 17.452166 4.3264117 -6.741282 -16.914501 1.9972525 -4.32171 3.027161 9.068347	3beta-hydroxyurs-20-en-28-oic acid is a pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
46931084	0.9466859 16.58666 -6.7749887 -5.4297605 -12.415721 -8.388331 -6.91226 6.084697 3.883285 2.0211828 3.565008 -12.564587 9.03717 30.422762 2.2828295 -9.742974 15.643165 0.84924436 -25.97319 7.9651093 -7.894758 -11.593964 -6.005529 -16.67464 -11.618835 -0.69957197 4.246025 16.518148 -9.106637 -8.061107 -6.9683924 -2.9797814 7.1031866 14.77778 17.245743 12.257416 0.19221628 10.693872 -1.4498823 4.038728 0.86647606 -6.226421 0.057069898 -14.742136 -7.933469 -1.998314 3.2400348 0.8978085 0.70098615 8.472203 15.550914 -5.0167108 11.007281 16.813362 6.1974387 -1.1108423 -2.4308143 -7.5633698 -5.80929 1.4862783 -0.67095315 -3.1799574 -7.1903596 12.514605 -4.1852856 4.9750915 1.0064512 11.808125 5.677975 -10.414012 12.236328 9.229274 -17.68963 -9.759823 -5.0711894 -7.501084 -20.758724 19.921259 19.06732 20.096018 -0.68409455 -14.809826 5.773055 12.786787 0.9186946 0.51999575 3.4653509 1.9830502 11.150395 -11.451136 -11.070386 5.1148367 7.16626 1.3428642 -8.422337 6.6460524 7.1713524 2.4259424 -4.581562 0.55960274 7.750051 -18.247261 -22.207754 -7.876294 3.4661481 4.1592703 8.057049 -8.53628 4.3347096 2.4553244 -6.209885 -1.1486588 -15.673385 -9.350917 7.5378413 -6.931622 2.1571987 -4.7322626 10.37157 17.655333 16.586193 -4.16978 -16.299978 -10.893665 13.101958 -26.07305 21.553131 1.5056009 -2.4304867 12.752284 13.434486 -12.058188 -20.723688 3.3767562 30.748737 3.5802622 6.5940595 -2.2758734 25.152678 22.61574 -9.134361 -6.7207046 -2.3703036 14.483998 21.717272 -12.888051 -5.4898458 13.412732 -15.974727 2.270518 4.992987 0.27160576 -42.97319 3.4702947 0.83366203 -6.582737 16.384022 14.18713 14.690712 -16.764906 -13.335792 13.774907 -10.705179 -9.047629 11.773277 -5.871707 16.86048 15.65664 -3.1467443 0.11949026 -3.7637925 9.181205 7.8524866 -6.0374584 1.3641291 -3.7518399 15.241983 8.603262 4.633765 7.335283 5.7884645 -4.0413566 -10.709799 -9.558264 10.37433 -17.480145 -19.463028 7.6273637 8.665841 0.6843344 22.481384 18.060236 0.8062433 -2.833506 -8.26974 5.5095873 9.394586 -6.876958 2.7572842 -1.319966 -5.38866 -11.044932 10.032615 11.577629 -4.6264286 0.6293006 2.2454884 -11.965262 12.580132 5.1062684 2.9399493 16.933834 7.8298707 -2.6546454 12.955545 -3.0070012 2.9682965 1.1088122 6.0692697 -1.5523342 0.5409727 -10.000451 -12.206741 6.12067 -24.319204 -6.8677926 8.048468 -11.48395 2.6898904 -10.131177 1.6505883 11.129992 8.839396 -13.294569 3.9929783 -4.09783 13.520332 -3.906124 1.8393618 -3.7348008 5.580644 -11.583016 -7.1000304 -8.460734 2.1029594 -2.9360104 6.7628937 2.1241035 -1.5795928 4.811883 12.871331 8.438344 -3.7661004 4.7828517 0.9781694 4.187896 15.83416 -16.825705 -3.7500587 -12.772124 0.5802982 -12.490299 -11.68406 0.37880492 -17.068718 8.905036 7.7864256 1.7257684 6.31543 3.894315 -3.4037514 1.5769167 10.240138 16.207857 3.9723372 -0.016638726 8.717111 12.859515 4.6416454 -10.272181 -22.163635 -6.7764673 -14.254762 4.131563 11.694225 -8.706498 -4.2511277 -2.2851655 17.95843 -1.8701822 5.2596636 2.769172 20.568716 -3.8091655 3.905375 -8.955348 5.264057 0.13461608 4.1413765 6.939002	Mono(glucosyluronic acid)bilirubin(2-) is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a mono(glucosyluronic acid)bilirubin.
4131668	-1.3651335 4.774644 -4.0041313 -2.025606 -1.8060303 -4.365507 -4.8738127 1.1509767 -0.53893226 -0.33598104 4.9575343 -5.1179867 -0.2704212 3.7381256 1.8524759 -0.11215526 4.090107 0.032318503 -9.6885395 5.4367185 -3.9047718 -5.3193507 -1.2262219 -4.3026047 -1.1665082 -0.46718213 -1.2246748 5.2898602 -1.1467246 -5.405412 -1.5947335 -2.7808254 4.746741 6.707499 1.2343112 5.3324347 1.8040698 2.1212816 1.5235336 0.25752065 -4.3863664 1.8089898 4.3036704 -4.97227 -2.8129163 -0.5745067 5.335885 -4.3859587 -2.4186661 1.5716202 5.394169 -0.49787802 4.2902274 3.5609815 1.5169803 4.5925746 -3.58152 -0.99518305 -3.512434 -1.1712835 1.742103 -0.85835356 -0.34314698 5.4971175 -4.5476503 1.6496722 2.3869994 3.834051 -1.9124678 2.3982508 2.1176527 3.992973 -2.464693 -2.703933 -1.5076458 -1.6681876 -1.062385 4.5771847 6.774521 6.638572 0.6868222 -4.034738 -0.059112176 2.1992505 0.67098916 -2.7152662 -1.5991062 0.9218537 6.595466 -1.5131689 -0.5927247 -3.8366826 -0.37143943 2.8378844 -0.5030016 4.11192 -0.5782873 0.0059907287 -6.9531226 -0.035765328 1.9146396 -4.4823594 -5.707849 -1.9826909 2.2222407 0.56718415 -1.4063466 -1.8789651 -1.2727041 4.0068555 -1.2204187 -2.1329246 -1.9272159 -3.193633 3.8113053 -2.6498575 2.1228998 1.6136609 0.5770609 4.8465767 0.7652484 -3.0218608 -4.3969884 -1.7539065 3.9708686 -3.1172206 5.6141853 3.5526123 -0.047415555 2.2424881 2.1995208 -0.21556692 -8.931705 3.7264812 8.094335 3.8037868 0.48976353 -0.89685 7.5114503 4.8703203 -0.72277915 0.15628359 -0.2702493 0.9160389 6.410317 -8.433637 -6.191355 5.0596156 -3.7721646 0.57401735 3.6093698 -2.5899942 -6.7415123 0.008518668 1.5980657 0.09623954 6.750148 0.76545703 -0.46546912 -4.0528736 -1.7708343 -1.3695105 -5.475652 -0.50816214 -0.14609885 -5.8045564 12.063751 3.9951434 -5.043182 -1.6666287 -0.649434 -0.3399547 6.5878644 -1.5880861 2.729696 -2.7554266 3.7699194 0.7808613 -2.7948003 1.2310667 3.338667 -0.6179508 -5.2098274 -1.0684155 4.1037564 1.2972366 -7.6056023 4.314664 -1.0749292 0.03505926 9.311096 1.6630704 1.2139378 -2.639403 -2.691114 -1.4262687 4.0718 -2.4961696 0.40211746 -1.8109046 1.6247091 -4.771039 2.6994157 3.6291392 -0.35230213 1.5353599 1.7843716 -2.4156296 4.720581 3.1324906 -1.5499007 6.161899 2.2404666 0.5734092 7.3026752 0.03100701 -3.2523274 -0.53234136 0.005508736 1.4542763 4.12848 -6.8446794 -6.1887507 -0.86909676 -5.160462 -1.0471623 2.6633947 -3.9045494 1.5072521 -1.2587101 3.3223927 7.474943 1.1301407 -1.7679269 -0.588168 1.1400774 0.6406027 1.5766317 -2.1282628 -0.08690248 0.37381983 -5.3497453 -4.329378 3.6572378 -3.7225447 -4.2918944 4.5522223 2.3361428 -5.5660114 -1.6978273 3.9401202 3.9164686 2.77295 -1.0739628 -3.4389777 -0.059145063 4.288296 -1.8861543 1.5829351 -5.0694304 -1.6154548 -1.8227214 -4.113568 3.1825733 -6.0754747 -2.4340372 0.4084376 0.14737296 1.9874601 0.36140358 1.3784114 -0.87066007 1.3560851 8.803991 7.851994 -4.3993025 0.5380678 4.224287 -3.6418219 -1.4407704 -7.2828054 -3.3558993 -1.117653 3.6267877 2.1847413 -1.3166013 0.6215828 -0.3627742 2.7671204 -1.1354796 4.2203474 -0.59818596 5.4716244 -3.776433 2.28146 -3.6031177 1.8310127 0.9248554 2.2753718 2.6950967	1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid is a member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is a member of pyrazoles, a dichlorobenzene and a dicarboxylic acid.
10666346	1.8774481 9.029249 -3.9096177 -3.553061 -3.2354178 -5.1368895 -8.971958 2.8748887 -1.1253939 2.6450188 7.694617 -8.373724 0.06184203 13.648433 2.7461941 -1.662808 7.6526074 4.0160613 -10.204075 4.6798778 -3.947168 -3.4956663 -3.8070192 -3.6715183 -2.164162 -2.0241528 -2.997673 9.317607 -2.4429886 -4.32417 1.3376379 -2.8208199 3.0806904 5.9604363 2.1465352 3.8425112 1.5533818 3.5128477 -2.1850865 -2.487181 -2.854878 3.0898554 4.532689 -5.744332 -0.60981554 -2.0500374 8.299582 -4.5061326 -0.009710059 1.1719874 7.282954 -2.453047 2.7951024 4.983792 -4.251017 1.936324 -4.289519 -3.5333211 -5.3649955 -1.4204712 0.70155144 -1.931413 -3.5134728 6.7283354 -1.2756315 -1.5470619 0.40567446 3.5020478 -2.5575447 3.9714224 -0.6982106 -0.5882777 -1.3540311 -1.5675154 1.0762961 -1.507675 -3.0523844 11.664185 9.556281 8.006029 1.9114599 -4.292446 2.6904604 4.986254 -2.1847332 -3.1971343 2.7526288 -3.6484778 12.276539 -7.1535153 -1.0922354 -5.3027635 -3.3284945 -1.9290559 -2.5211184 6.6291165 -1.252472 1.5453779 -5.315683 1.6657302 -2.950163 -9.07698 -8.568015 -1.3814199 5.281938 1.7281972 0.5848941 -4.8011174 -1.164689 3.9534917 -4.007053 -2.293186 -0.83380103 -2.7486432 11.964639 -4.3603754 0.9630114 0.083921656 4.8337927 7.4525347 2.6955028 -0.54309887 -8.298189 -0.1760513 10.634859 -8.171473 7.9089475 7.0367856 0.49861258 4.6078415 4.826507 1.2277758 -11.473374 -0.4028759 14.041933 5.320826 2.3872464 -1.3636522 3.2873354 8.818279 -3.073373 -1.521507 -1.7403691 4.6549454 5.9407787 -4.3519373 -5.1248603 2.9716542 -6.4958673 0.24114844 6.8069515 -2.9678032 -15.596615 1.3957225 -3.0036464 -0.8654984 5.1426435 0.81836396 -0.07246746 -7.7681537 -1.014973 -0.5337574 -8.239004 -4.4921665 2.666335 -5.7114983 11.701581 3.131146 -3.0341632 -4.682047 -1.8043091 -0.31177482 8.026739 -2.8305779 0.7606499 -1.9754748 2.9031293 2.501851 -3.988603 4.644821 3.6479318 -0.11931729 -7.8050094 -1.9022927 5.5306087 -1.4755268 -5.979421 6.5053864 -0.980477 1.2439278 9.174632 0.39237395 -0.4167542 -2.65311 -4.522753 -1.7262195 4.2070265 -2.664025 -1.5602812 -0.1182589 5.7319865 -8.352974 1.7978852 3.7463021 2.4893951 4.8620954 2.3376908 -3.8361642 7.556272 5.0778885 0.9764788 7.606378 3.0266354 2.121265 6.2596674 2.4341211 0.5192056 2.592803 -4.270687 -0.51169556 4.583491 -12.995417 -5.55671 -4.9093294 -6.9600677 -3.3844142 6.563339 -6.245671 2.3645234 -5.1798415 2.6014585 6.8371816 5.206174 -2.9633503 -0.8856092 1.5016543 -2.079079 2.1848266 2.4009101 -2.891301 -0.24356604 -11.406443 -8.558472 1.3309448 -1.5289147 -3.6866512 4.890905 3.650517 -4.7064114 0.17220558 5.8452144 6.249865 6.2670045 0.28082216 -5.109931 -0.001056686 5.100556 -4.0615573 1.5343522 -8.121105 -1.9548714 -4.151547 -8.063339 5.899728 -9.091269 -0.90267545 -2.368733 -0.34008703 2.3329782 4.2551403 4.5528045 -2.8909245 -0.17381743 11.82392 11.981712 -4.740327 3.5574474 5.031199 -3.33151 -5.022053 -11.489461 -7.5489583 -6.475908 8.519139 4.1369734 -4.7507267 0.35346335 -0.74132514 6.2372627 -0.4236633 1.6550094 0.5281441 11.612883 -3.2956665 1.4039807 -7.4596853 1.9122268 -1.5672565 1.5166651 5.939829	(R)-homocamptothecin is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an epsilon-lactone, an organonitrogen heterocyclic compound and a tertiary alcohol.
86289941	5.782438 8.59254 2.9288306 -9.599897 -0.8999314 -6.7763987 -7.5118093 4.381703 -13.493987 9.504665 15.961231 -9.963892 5.7238684 -1.0048106 0.22801617 -6.0593996 3.7704563 9.854905 -14.477062 0.82556057 -3.2551684 -2.4303305 0.98959404 -16.482315 -5.834417 10.424602 2.3652048 15.721966 -7.7453523 -8.214526 -0.1052184 -9.13168 -4.1717944 6.7078056 16.882114 10.255461 -3.0074499 17.347565 -1.6488633 10.600251 1.3750458 -16.310226 -2.0812445 -2.0909414 -13.301378 3.5618954 -1.8917435 3.019188 -3.8632865 6.657111 12.531163 8.165024 11.299485 9.697959 4.8424 -10.335072 -0.5202884 -0.57067436 1.2195487 -5.5404353 -0.35576004 -15.21399 -1.7705796 18.665287 7.5250926 1.4381231 0.94425374 -1.5209901 6.8822393 -12.71627 4.5339084 -4.3304787 -6.1148806 4.3512955 -2.7289743 4.232705 -2.5229235 11.169809 5.014208 2.6072028 -7.4350624 -0.4757783 3.398426 14.751511 3.161886 -0.5789756 -0.4298462 1.5197524 15.609038 -11.903312 3.5932703 7.8612194 11.704427 -4.402259 -2.5585833 -2.1851668 -0.2720948 0.8118785 4.984914 8.831849 7.124032 3.9344807 -7.890503 -1.3667014 -13.858985 9.572946 1.0410724 1.5590658 7.8630753 12.014565 -7.1185966 5.6839347 -15.6419325 -5.8857465 -0.53119946 2.1030612 -8.303683 9.232126 10.336885 14.419217 21.654465 2.0791073 0.7914891 0.48855406 11.289753 -26.880775 11.815499 18.94382 -4.1268015 13.876362 16.331192 -13.348711 -5.7634726 3.875813 11.052128 -5.9931693 7.111014 0.96438366 17.929426 3.4531403 -6.528646 1.1771567 3.9190135 7.231002 14.046922 -22.863043 -6.543902 15.891786 -11.684987 -0.624335 0.35678923 -2.1691933 -13.283506 3.1123793 -5.8094687 3.8699696 2.4197893 13.4931135 21.468908 -2.9453387 -16.016819 7.8550367 -3.9423633 -9.208115 14.245108 1.8062861 3.3039024 15.940208 -5.481562 10.273414 2.080077 10.932237 -1.8468637 4.4467244 -0.91603094 2.2141688 17.999853 4.372269 -13.349293 -12.176736 1.6045349 4.213487 -6.031882 0.5651198 11.393151 4.4570136 -5.2893834 -1.3828568 7.471026 12.562737 2.957634 17.780981 -1.4304963 -1.7944056 1.4316072 7.1810713 6.4486723 8.40479 9.310307 3.552972 -4.5652685 1.5860883 4.2445526 1.3449095 4.6636667 -10.427159 1.4625928 -4.8688087 2.8184516 -2.7246573 -7.4871387 2.326284 10.827312 -15.31058 4.912356 -6.119519 -2.6449022 -9.170332 10.267468 -6.513223 -6.07467 13.417258 -9.370305 5.881583 -26.554745 6.742756 -10.43132 -3.0118203 -8.882703 9.488467 4.8383536 2.4735436 -4.2484326 -7.6917677 3.4258971 0.6018859 16.882612 -3.2213264 -9.866764 -4.837836 -2.827022 -3.6428735 3.4449735 -3.7535264 1.1927919 7.356475 -0.43808508 -0.11194293 -6.5005565 17.596523 12.488983 0.6341964 -2.2114835 3.4004135 5.3539658 -7.3058505 13.4044485 -7.113339 -13.353638 -9.110054 6.1297774 -7.734981 -4.0448985 -6.6328034 5.149874 2.321403 6.9757247 -8.836125 13.156865 -3.950637 -9.173816 -3.998333 1.3755493 4.761265 -3.3422031 19.094076 -2.2132854 -0.07841174 11.757285 -8.180904 -10.451184 5.7770376 -6.422406 -0.3809985 11.939772 11.255025 2.9228847 -5.815911 9.913528 11.225038 9.695008 3.8168921 7.5260577 -0.42877227 6.639576 -4.220185 6.2970867 0.8969453 3.2300355 4.2326055	(14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoate is a dotriacontapentaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid.
91856549	-0.0076138824 7.552307 2.2363715 -0.6517005 -1.0143319 -19.297129 0.24285197 -1.0946014 13.267065 5.1686416 -1.06701 -4.856761 -10.42031 9.915465 5.0572634 0.79422307 7.234202 -8.035539 -24.805523 11.77366 -5.9412847 -15.311288 -11.818569 -4.63583 -10.925143 2.3233545 1.1715922 8.387852 2.9332438 -3.7053847 4.5849705 -1.5288512 4.3153667 9.52927 19.105698 -1.6718723 -4.9339175 9.296875 -0.6264335 -1.1827204 -14.495935 3.6446528 -0.65348184 2.2335231 -1.7625289 -0.5093805 0.9353391 5.8674383 -3.2347746 21.754307 7.4246197 -4.8562512 9.947288 0.57146645 14.013463 1.9902579 -4.1729813 11.507703 -4.0753055 -1.250268 4.887193 -9.287154 -0.30651236 7.851486 -5.312395 -3.1894119 4.388235 5.370754 -0.8166013 -10.051917 -0.2813605 4.2809424 -8.253974 4.932627 2.7169998 -7.394278 -16.962812 13.482081 0.971322 1.6401424 -8.989326 -8.186891 -4.1455894 2.5650666 4.0053983 -3.0380888 8.841437 1.1615043 8.733226 -4.654985 -0.14389113 -2.4816215 -1.2817591 1.3940716 -3.650016 -4.46934 7.7354755 1.6506517 -0.008194862 -5.1511917 9.684925 -1.9215051 -13.854624 -1.5198209 13.433845 5.108977 -1.7897084 1.3906734 1.2771367 4.2713485 -7.5033665 6.064899 6.1869187 -1.5836548 17.796911 -10.700874 -5.4918675 5.574536 12.255875 7.2894454 9.487078 3.2321506 -12.09833 -5.421112 6.571296 -20.570639 14.281706 9.065496 -14.825159 7.120886 -2.5184252 3.8730807 -12.672423 13.91848 21.820353 5.441973 7.327436 -4.0042424 13.297907 14.409208 -7.1261444 0.7074441 4.2033286 3.4774368 19.469921 -5.4321933 -8.271202 15.818815 -12.543807 2.042767 8.868676 4.5315485 -7.9779487 2.7659218 -0.18421519 6.7341943 19.88058 9.539474 18.583754 -5.189171 -18.656052 0.16572192 -7.9401617 -0.20953211 3.7795296 -2.298698 28.60148 7.4342947 -10.545129 -2.5478444 8.4942045 11.607953 8.057134 -3.2120833 -3.1868792 1.6527973 11.030097 10.991743 -3.816982 0.6210672 -11.969946 1.8312978 -11.987218 0.09558031 1.5342623 -3.3629127 6.6937366 -10.308956 3.0042381 -1.8918034 6.506295 5.3562717 3.062385 6.893412 0.48386848 8.815431 2.1827385 1.5846739 2.3836322 1.7844638 2.0303695 0.3202353 6.1176367 13.861016 6.801445 -0.27818376 -2.131494 0.17841297 -0.4114567 8.611409 2.987402 -3.062193 -9.072733 -3.895579 -5.6193647 9.147267 0.43163693 -0.61588186 3.0297914 -7.6964293 -1.1123666 -3.9824328 -0.9416238 9.993797 -2.990582 -10.810482 -9.20282 3.0927913 5.113329 1.5941175 2.1013553 1.7716063 4.0062213 4.279662 -2.9342191 1.2610602 10.747795 0.7230478 -12.963428 -6.318262 -4.8635583 -3.1204147 -2.276446 0.52443576 9.83347 2.7871184 1.592007 -5.5781837 -2.6560626 -3.675966 3.287266 3.0203333 -7.751793 6.831359 6.5216393 9.081138 0.8398348 -16.091219 -6.65302 5.2409015 -9.150478 -5.5643578 2.764103 -0.379794 1.0997422 -4.9799914 6.6493125 3.9298954 9.374388 0.39825982 1.6384567 0.54291046 -0.26973858 0.30461013 16.794373 14.06126 0.104894996 -7.5252533 5.048095 6.910298 1.474054 -4.8567142 1.8765749 1.22318 8.91654 -10.907862 -8.073896 -6.290209 11.813546 3.7307324 2.4144232 -7.071884 19.542416 -1.232862 3.761336 -16.29971 -1.4678909 -6.011377 7.5501256 3.6427526	Alpha-L-Arap-(1->2)-beta-D-Glcp-(1->2)-alpha-L-Arap is a trisaccharide consisting of alpha-L-arabinopyranose, beta-D-glucopyranose, and alpha-L-arabinopyranose residues joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-alpha-L-Arap.
165331	-0.41224796 1.4056318 -0.6944048 -1.069592 -0.52465934 -3.0073724 0.91228104 1.1425884 -1.6956644 0.9128988 1.5441533 -3.0189817 1.0444356 -0.84747046 -0.3957462 -1.4213014 -1.135166 -0.5220618 -3.663091 2.9417226 -2.702974 -1.8265055 -2.3932323 -2.7160556 -0.9874843 1.9518466 0.33694834 1.051653 -1.2720169 -2.7298472 -1.018493 -0.68166506 1.0725499 3.169479 1.5144691 1.5088301 -1.4088565 1.8708587 1.2201165 2.641294 -0.9151959 -0.41077036 -0.16871415 0.7828295 -3.1623502 0.5037271 0.38354945 0.28226602 -2.103905 1.1603532 1.9285244 0.5334741 -0.20567024 1.7086339 1.7598596 0.17774753 0.4624004 0.06781128 -0.07291169 -1.3260137 -0.872066 -2.4366608 2.185368 3.7088969 -2.9630985 1.967787 0.7302271 1.1541395 -1.3183805 0.7330134 1.1538537 2.152857 -2.4210825 -0.85878515 -1.5040165 -0.06028845 -1.4500049 0.006227091 -0.60991776 1.9415971 -2.2404284 -0.47586575 -0.28504437 2.0521853 1.2264307 -1.5073321 -0.6136708 1.3965788 0.75250936 0.40699396 -0.78714466 0.54371655 -0.4377912 1.8899053 -0.79978156 0.48570156 0.43565202 -1.4207317 -1.2756822 0.548272 1.5857265 1.5084671 -0.6819544 -0.6230898 -0.50212526 -1.2462726 0.15601256 1.1743048 -0.9672825 0.97801423 0.024096258 -1.2820482 -2.1567178 0.09195811 -1.3114746 -0.29936787 1.114248 0.71768224 1.3214706 1.9911819 -0.30864787 0.14011604 -2.1513789 -0.2203593 0.14118597 -1.253804 2.9635959 2.0819845 -0.45496875 -0.28950927 3.1899261 0.2882732 -1.6331975 1.8096367 2.277833 -0.66161317 -0.75036186 0.20596094 4.070243 0.26062533 -0.3672093 0.86522025 1.2943158 2.2293239 4.3694544 -2.8368762 -2.0583692 2.7896314 -1.4951537 1.159082 0.89712673 -0.23366772 -2.3644698 0.85702604 -0.20366068 0.81444126 1.9463773 1.7739251 1.1084887 -1.2811698 -2.0199482 0.10344034 -0.85066885 -1.3649896 0.16606002 -3.1646776 4.239327 2.0321774 -0.6648234 -0.015202828 -1.1531165 0.34335384 0.8530118 -0.12248941 -0.07564387 -0.3598456 5.3005095 1.5122688 -1.9904668 -2.8309011 1.8448781 -1.4479463 -1.9869705 0.039060388 2.4734008 2.2406976 -1.8415195 -0.96488476 1.8234668 1.0025678 3.08918 2.537318 0.9922495 -2.3955917 -1.471909 1.1589925 0.71891123 0.70415413 1.6249164 -1.2961599 -2.0838845 -1.2959988 1.3286651 1.2799269 -0.11363667 -0.6009095 1.2066429 -0.54814404 1.5254024 0.6320177 0.5413972 1.2070345 0.27609926 0.48456645 2.5470579 1.1445326 -2.4776292 0.4287325 2.04669 0.6561468 -0.31699184 0.99667275 -1.272071 1.8391439 -4.776245 0.065797895 -2.327395 0.120982006 -2.081833 1.937066 0.62612075 2.5047326 -1.9170464 -1.2955282 0.76101315 0.614686 1.3025572 -0.019019764 -0.2868064 -0.75699264 1.1667371 -0.665557 -0.123428285 -0.2545245 -0.37688476 -1.6963513 0.14906657 -1.6604346 -2.28566 0.4804542 2.4838705 1.2930335 0.004597664 1.7089412 -0.8710147 0.7667853 2.2370539 -2.9865751 0.2913847 0.33356127 -0.09567952 -2.0713546 -0.91156554 -0.6203841 1.2331685 0.07039697 3.8583117 0.730776 3.1126275 -0.91386735 -1.5925261 0.3431495 2.2054513 1.9910614 2.5400157 -0.3582172 -0.07563749 -0.04410252 -0.85781217 -1.879852 -1.395326 -0.9329561 -0.5665497 0.68662846 2.9069667 -0.9746223 0.17617376 0.8602293 1.7188443 -0.052181274 4.5090046 -1.4338828 1.6225402 -1.7912983 -0.34049183 -2.3035107 0.087048426 0.64870495 2.6040943 0.578844	3-disulfanyl-L-alanine is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a 3-disulfanyl-L-alanine zwitterion.
5459917	0.7338255 2.597011 -0.17964135 -1.1296574 -2.75358 -2.7884903 -1.8083024 1.0797486 -2.2964945 3.2387726 1.9408824 -1.455626 2.2997637 0.8730749 0.6802679 -1.0997645 3.3976557 -0.5575371 -3.4932086 2.0085175 -0.86940193 -1.9717816 -1.0882435 -3.6132617 -2.51502 -0.43850338 1.843832 3.5567727 -1.5383794 -2.6133003 -1.7029707 0.08016764 0.11928116 2.4150095 3.157054 2.25707 0.3298442 1.7266461 0.8503993 2.7261698 -0.9871781 -0.21652967 0.9374449 -0.08252655 -1.149841 0.8209529 -0.23408823 -0.5533153 -1.3362873 -0.2026627 2.7469528 0.5306985 0.8949545 2.1011965 1.0619533 1.593888 -0.9248318 1.3658184 0.62523377 -0.8979859 1.400184 -1.5400639 -0.7411687 3.223575 -1.36553 1.6830602 1.2575027 0.14437133 2.1918716 -1.223724 3.3124902 2.042908 -3.0668895 -0.43108857 -1.4132481 -1.2076074 -3.4522965 1.5602254 1.444278 2.2106829 -1.6133976 -1.3008751 -0.03743449 2.487076 1.1287189 -1.4547055 -2.6187434 0.358506 1.2182682 -0.029229816 -0.5009894 0.7109268 1.4259923 2.3705897 -0.59170616 -0.31664658 0.16474316 -2.193551 -1.8796978 -0.122513995 2.3431702 -1.396081 -2.4816046 -1.5374371 -1.2257277 0.56223357 -1.7971991 0.14404649 0.63232875 1.2854023 0.44496757 -0.27997625 -2.9583483 -1.6818025 -1.1390259 -1.21137 -0.92882216 1.526477 1.324562 2.6672058 0.98310983 -0.4271711 1.0763507 -0.87296855 0.62391263 -1.7471175 1.7255807 1.5229878 -1.8428421 0.5503135 0.316204 -0.8238524 -3.612228 0.92130107 2.7602167 0.011508897 -0.6236234 -0.733935 5.292871 1.117016 -0.86496204 -0.028137162 0.31219137 2.313305 3.1741858 -4.9991655 -2.117772 1.6742193 -1.506005 0.68120086 -1.2598938 -0.90146697 -3.1873622 1.8467298 2.5627244 -0.26077726 1.3416032 2.8895736 3.3697772 -0.84224176 -2.8439984 2.1342738 0.75939167 -1.373534 -0.17271057 -0.56917447 3.1898704 2.7518437 -1.2865728 0.25214845 -0.5896563 1.7293835 0.3895183 -0.12932572 -0.13058087 0.04618241 3.859353 1.4873222 -0.17598444 -0.5446204 1.9738712 -1.5822392 -2.9077456 -0.098571196 1.992662 -0.07961339 -4.488104 -0.50817597 0.6230705 -0.047615465 3.2725763 2.3984683 1.7104136 -1.173193 -0.035077225 2.1598477 4.085732 -0.4178084 1.9890972 0.29030645 -1.4258919 0.25342077 0.7732078 1.7092061 -2.0125127 -1.6108676 2.0453367 -1.7856363 2.3806372 0.48820716 0.4446317 2.1695962 1.0056385 -1.4415485 3.6189647 -1.3592553 -0.9417737 -2.6488764 3.1708155 0.26592666 -0.05372665 3.0911837 -2.0770905 2.3149545 -4.018461 1.3404065 -1.3262593 2.0437036 -0.5949778 1.257293 0.23044404 1.1041427 0.23502687 -1.5689809 0.56342834 -0.67010796 0.7039388 -1.423595 -2.5357177 -2.2975624 -0.19998364 0.42331132 -0.12241864 -1.0576186 -0.17648211 -0.8000822 -1.095035 -0.35313576 -1.9733466 0.7043998 2.1485662 1.1637702 -0.87117296 0.7778639 0.70860237 -0.76651835 2.5599942 -1.1804335 -0.24279219 -1.1778489 -0.17779991 -2.1668177 -1.5972975 -2.3354673 -2.220593 1.0170518 3.3630655 0.17211822 1.2709409 -1.0522698 -2.2057996 0.8115713 1.2165779 2.0282478 -0.73020023 0.39670888 -0.6883266 1.6352073 -0.2623917 -1.1926289 -3.5819302 1.8238239 -0.073553085 -0.567902 -0.27471727 -0.7839319 -0.5716634 -0.3506063 1.2128516 1.4294964 2.7152152 -0.74568367 1.4114426 0.5785508 -0.69874907 -0.6980669 0.19865894 0.4830302 2.4988794 1.7013724	2-hydroxypenta-2,4-dienoic acid is a 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). It is a 2-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid. It derives from a penta-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxypenta-2,4-dienoate. It is a tautomer of a 2-oxopent-4-enoic acid.
72193784	10.619202 27.387402 6.5771003 -14.092592 6.774017 -29.615095 -9.3659 18.272055 -5.5865474 20.734306 28.848557 -21.6582 5.131366 8.434722 7.112024 -12.094161 11.262317 8.560619 -45.426308 15.060184 -20.49167 -18.368938 -17.078867 -30.269932 -21.713285 15.440653 6.2250404 31.755156 -14.085896 -19.864607 0.9276662 -5.8512206 -0.022966772 20.87273 34.561096 16.63128 1.4373572 32.490612 -0.90852153 10.133385 -9.647042 -12.9972925 -7.82539 -9.833751 -29.37816 2.8602715 5.2273555 2.8516703 -5.159029 15.244534 29.829485 6.561594 20.65037 18.02401 21.389341 -14.827147 0.7251519 0.113576174 -6.1609964 -18.319038 3.5210822 -24.198057 9.654633 32.941383 1.7422378 0.57519037 5.7218275 0.89261144 11.194535 -7.5082192 4.3582816 2.995743 -25.710379 13.955212 -2.3564425 7.262587 -20.37956 19.968353 10.669804 8.812641 -15.180394 -8.012199 2.6834428 22.3809 4.2730417 -3.1047006 11.369951 6.1435013 30.599373 -21.554806 -0.73103017 4.255288 18.625273 -0.46550766 -7.8624983 -3.7971454 13.637242 -2.2303648 10.479623 11.58418 16.313616 12.895464 -18.31076 -2.271329 -11.562585 6.492066 2.9950323 1.8254225 14.23509 31.613777 -23.487791 1.2223537 -25.399435 -8.690694 13.160332 -1.6603404 -11.98195 11.141453 22.133585 26.442385 35.313957 1.111093 -22.920399 0.5564401 21.649893 -45.510868 38.29861 31.058628 -8.612926 32.829517 26.320995 -11.021653 -22.450176 22.766905 36.218784 -5.840323 13.937576 1.2402229 40.9389 19.890583 -6.928488 -3.927241 8.36248 21.563307 38.30731 -42.521767 -13.43096 39.76527 -34.648293 2.4322772 16.060228 -1.982535 -33.67241 7.7400637 -12.797532 9.240411 20.103632 32.095215 42.443047 -15.096432 -26.604347 7.8506603 -25.260214 -16.89201 21.337934 -7.7885556 32.440525 25.969563 -19.451557 6.0757284 8.458679 21.564901 10.1401205 -2.681894 0.006492093 -4.157656 39.565735 12.022074 -14.543923 -13.5101385 1.7443073 0.61295694 -11.736792 -1.9234476 25.047424 6.2639403 -5.781392 -6.599211 8.829217 8.336273 16.794273 25.943724 2.5807033 -6.8000565 -1.5471659 14.569044 8.623985 2.5969481 6.1141276 2.0858362 -10.558728 -8.45969 15.696324 15.509444 6.885492 -6.2872276 3.3636441 -8.790245 13.985314 9.233707 -2.2722685 7.2136846 10.569805 -10.121479 4.9494686 6.932614 -7.0733366 1.3300929 21.315111 -7.622967 -9.03727 3.6495066 -15.908092 13.062584 -38.587536 -3.228052 -15.820886 -1.2701023 -4.8748574 7.2162724 3.7977693 14.722052 -9.882112 -11.347672 0.87951446 1.6785966 31.122795 -6.7320275 -12.723643 -9.996815 2.112321 -3.49786 1.9922523 -8.397995 12.0835285 5.935911 0.48006478 -10.0800905 -9.234194 15.350158 23.834858 7.89471 3.9048145 3.9755654 2.102716 1.3281549 15.736502 -27.172192 -16.92204 -10.016829 0.91835684 -15.456126 -9.060404 -8.101173 10.739119 -2.252349 16.002398 -4.534914 19.578583 -9.711871 -7.839288 1.180421 11.942098 0.46865466 17.612274 23.496542 -6.2774596 -12.670496 11.626063 -4.900745 -7.396857 -0.66300416 -13.647299 1.0911083 21.633533 0.48846686 2.2237372 -11.148104 17.526613 5.7616887 20.05529 -1.5992715 20.253475 -5.580716 8.538509 -19.457018 3.8164356 9.110256 8.283782 10.389191	(2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).
5460005	-1.3334515 3.9168491 0.8409628 -1.2514398 -2.3543925 -4.126533 -1.6880916 1.5235343 -1.8942647 2.3166282 3.1890094 -3.584187 -0.8494752 1.950868 0.1499473 -0.25819692 0.5839995 -0.3778093 -6.2984295 2.005734 -3.1374962 -3.0058672 -1.6531029 -2.546666 -2.0277834 1.7959912 1.4011111 2.7266488 -1.124159 -3.479406 0.22967562 -2.7191257 -1.5598719 2.3244689 4.1138062 3.3625195 -0.7945036 2.9216208 -1.6933904 1.4962636 -1.2539923 -1.8383807 -0.59979093 -0.85850304 -2.5054517 1.4425122 0.6670559 1.8616581 -1.3853279 3.8763347 2.7803268 0.72296804 2.306226 1.0012944 1.7298034 -0.008367378 0.8001486 1.3536284 -1.2181448 -1.5544796 -0.17161009 -2.9750419 2.406874 3.1759279 -1.3601481 0.11355584 2.4227786 0.7334889 -0.16290691 -1.2302295 1.0841395 2.5979278 -1.6602978 0.717024 -1.4583768 0.5053887 -1.8238332 2.0429955 0.7119192 1.2043599 -2.5312724 -1.949073 0.92118394 1.6648309 1.5400553 -2.1581604 2.0985394 1.3113096 3.6735122 -0.40913278 0.17796499 -0.98637223 0.6229099 0.36758125 0.9323634 2.4736311 -0.20833269 0.72695243 -1.1871426 -0.42732492 2.2209997 0.17217329 -2.7201219 -2.6639433 -0.16431925 -1.5241221 -1.9979241 3.1571815 0.65518 0.51240975 -2.1380928 -2.390711 -3.2071357 -1.5877953 1.5462835 -0.9788586 -2.2642963 2.1212392 1.4514592 2.9371018 1.8530418 2.1121168 -2.647192 -0.014045857 0.8327463 -2.3721795 3.143751 4.1689825 -2.2825036 1.1682231 2.4431746 1.3153003 -2.4687262 1.5144324 3.2859957 -1.3550429 -0.327452 -0.23025727 5.935512 0.6338303 -1.8035846 -0.47709912 0.81032014 2.8389888 4.0600367 -3.8336382 -0.4302176 2.6199617 -2.0089557 0.5206884 0.76322114 -0.120297015 -5.135105 0.82534015 0.8872149 0.51429015 2.4404886 2.5194705 4.472505 -1.2957609 -3.0561867 1.4506755 -0.46963218 -2.1222184 1.5797405 0.38655686 3.4822323 0.31258446 -0.63404006 2.2703083 0.12991199 4.1115694 0.817034 -1.4724655 -1.8936704 0.7457846 4.8723845 3.754337 -1.8905184 -3.540846 -1.0165092 -1.0707568 -3.5683517 1.6005887 2.0438662 -0.540306 0.30108637 -0.1416125 2.216654 1.2647903 1.9503305 3.26107 0.4772774 -0.95416635 1.0983201 2.2529685 1.6263115 1.3665731 0.15121964 -0.24542286 -0.07507682 0.72374535 2.2435837 0.75376564 2.6515112 -0.20109041 -1.1889784 -0.261288 1.103978 0.18613243 2.210248 0.21493588 1.0365107 -0.59667045 -0.5555063 0.6309315 -0.6837177 -0.06605005 2.6573064 -2.246209 -0.92831326 1.2486149 0.04857992 2.576087 -3.087357 0.28821617 -2.1358824 1.3656279 -2.3983932 2.1071863 0.6559925 0.37200695 -0.68126726 0.004057169 2.0366898 -2.2059312 1.7584903 -0.59478855 -3.1875503 -2.127044 -0.867514 -0.8777302 0.93782026 -1.8239024 3.627986 1.2922331 -2.511399 -0.45766658 -1.1522672 2.318833 3.0219922 1.4737034 0.5266832 2.8622198 0.8584529 -2.5192473 1.9880838 -1.8743044 -1.5373331 1.259594 1.160699 -2.144161 -0.084159024 -1.355388 -0.18756755 1.2581469 2.8546333 -0.2351923 3.2760952 -1.6297212 0.43552676 -0.1365325 -2.8124857 -0.66533613 3.574616 4.1367216 -0.5468681 -1.821402 1.4474328 -0.10380061 -2.1676672 1.3403149 -0.44740984 0.7524689 4.5417547 -0.50228417 -1.2283536 0.42576185 4.150513 2.0278926 1.5240216 -1.0285286 3.9057066 -3.1709073 -0.6962137 -2.5610838 -1.7573365 0.32498932 1.7759123 1.3447639	2-deoxy-D-ribose is a deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a D-ribose.
86289566	1.8513484 11.856499 -3.7670562 -6.4905415 -6.7252197 -20.57323 -3.1511564 0.4066091 8.996294 8.074179 9.68327 -10.50891 -9.613399 22.487936 8.389156 0.53341407 16.879227 -3.4719048 -36.8453 15.834547 -7.845146 -21.847721 -10.443831 -5.0623765 -9.108919 0.98710155 -2.8519082 20.204512 1.3715118 -11.904195 4.555786 -4.0159035 0.33495826 16.381403 23.311777 0.20716926 -9.335257 17.184898 -4.233757 -7.1361256 -14.492724 5.9950113 1.47242 -11.047054 0.8711735 -4.9441786 5.2979527 -0.79272115 2.3189511 23.871382 13.624634 -12.737072 14.639197 4.13531 12.661434 6.4661202 -13.104163 5.5778766 -12.886597 -1.7336826 1.6143706 -4.913281 -6.2687435 19.960424 -7.313898 -4.5648775 6.972441 11.859352 -0.79106086 -1.1445318 -1.3796692 2.6031427 -17.042635 4.832769 0.06968498 -11.59513 -25.31644 22.724693 13.530173 17.485706 -14.261314 -8.220671 -3.002725 9.417205 4.1615596 -8.734817 8.329976 -7.888143 20.138218 -9.250875 -1.8588014 0.8356484 -4.248903 0.70689964 -7.0670085 5.2934785 7.2317424 2.5498176 3.5177064 -7.1378503 11.98751 -16.255882 -21.882217 -2.1968212 18.261887 8.204173 -4.1432443 -11.74806 -5.5446796 10.287644 -14.210638 0.9397604 2.6522346 -2.9321756 24.903278 -11.752921 0.68867856 2.1789265 13.614506 11.115568 12.58868 4.3855495 -16.519093 -3.208257 17.450142 -30.76066 24.775644 8.044233 -15.207091 10.958016 5.8492637 0.08432429 -28.734535 19.325045 31.47796 12.386068 9.457069 -3.2840552 15.637076 25.43056 -12.384756 -2.8586621 -7.0374937 2.949833 22.460783 -6.975268 -12.229367 19.000006 -20.39962 4.2602024 12.820501 3.335615 -27.922264 5.00689 -3.9419348 3.2004244 25.367697 10.627388 12.0299015 -14.084448 -21.188488 1.7552941 -13.780078 -0.089608975 5.8612027 -7.0712757 36.523865 17.656301 -20.380718 -7.4915624 8.451869 16.06547 9.504082 -2.4125955 -5.2981997 -3.6593113 13.902135 13.467986 -3.5698154 4.5283356 -8.702203 2.149551 -16.347479 -3.411992 0.37952614 -10.646627 -9.065642 2.0527065 5.0118117 -0.40128368 5.1362925 9.783108 1.9864142 6.18593 -3.6260145 0.8300766 7.4205713 -4.3168344 1.2620332 8.378431 4.7898316 -8.934721 8.295822 18.644613 9.890277 2.0085607 -1.8910587 -1.055967 3.6708555 10.204399 0.70854884 5.274724 -6.925189 -7.6965394 -0.7552227 9.123788 4.200936 4.9234433 -0.5128423 -4.1722736 0.46189442 -11.88804 -0.5518038 8.84762 -12.014638 -13.3543215 -5.5813665 -3.4773495 8.243337 -2.4950228 10.451012 8.994507 8.243712 -0.94908744 -4.971049 3.4741855 6.92348 -3.7620723 -12.09829 -12.144358 -4.5039783 -8.903616 -8.388286 0.6207307 3.8617697 -4.7582703 6.1783 -3.472353 -3.6010118 -9.263302 7.635997 7.1436334 -2.233994 7.565722 6.4885855 7.569523 6.198205 -20.079903 0.39340428 -0.20351866 -9.014728 -8.397657 -9.313875 -3.0124218 -3.6089962 -2.1781461 6.32518 3.547965 12.906957 2.699913 6.0071797 -8.260171 3.3184917 11.424385 23.636427 4.2340665 4.13303 -1.7175413 5.029865 -0.85012037 -15.525348 -15.951954 -5.790231 12.104972 10.087464 -17.607048 -5.108194 -7.6344543 20.64864 4.7576237 -0.052627757 -8.858876 28.936813 -5.3557253 2.8527358 -23.38087 3.5869503 -3.7710512 8.795641 14.052489	2-deoxy-alpha-L-fucosylaclacinomycin S zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of 2-deoxy-alpha-L-fucosylaclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 2-deoxy-alpha-L-fucosylaclacinomycin S.
135563664	1.1325707 2.7778246 -0.32175532 -2.5689163 -3.0959425 -4.8289576 -4.4680686 0.1896807 1.8315306 3.9412565 9.160108 -6.751348 -0.6917877 10.307616 4.8956804 -0.16536765 8.528803 -1.2893041 -9.96016 5.143053 -2.2647736 -7.1221666 -1.7247585 -2.2669318 -4.841552 -0.21426292 -1.2433171 11.680846 -2.1938589 -5.6951694 1.9474018 0.40593255 0.29197234 5.863114 4.358413 1.5572731 -1.2866764 4.4380913 -1.3060399 -1.6797752 -3.2525833 5.6305046 4.5912147 -6.71811 0.9982059 -4.846119 3.323972 -3.131289 1.528072 4.7908144 6.159673 -5.7682095 4.2550125 1.6819131 2.1335492 4.668117 -3.7104335 1.1636239 -3.520504 -0.9628986 2.0528753 -3.6961782 -3.3797817 9.315044 -2.007859 -3.8476403 2.9089904 0.9447299 2.238248 0.53606254 -2.7105231 0.7385405 -5.324188 1.833328 0.39412677 -2.6815097 -6.358454 9.082835 4.83719 7.1640887 -1.4612732 -2.666817 -1.0348657 4.039454 0.9015615 -4.0135617 -1.1029302 -4.5731726 11.283401 -3.1219912 0.35101527 -2.4602394 -1.1728517 1.794435 1.4795034 2.8887327 2.1954741 1.4774406 -3.0821614 -2.7676938 -0.466489 -8.312268 -5.1187363 -0.62871295 3.3392198 4.851566 -3.0911283 -11.961185 -1.7497547 6.9099693 -5.043938 0.27756852 -1.0145311 -1.361167 6.5124173 -3.1450782 1.1681077 -0.15954787 3.0341132 5.0111723 3.289001 0.90004945 -2.3599355 -1.3635687 8.207435 -10.408232 9.17797 2.5280557 -3.1838212 4.9847717 2.483015 1.0369517 -8.16864 3.0228653 7.1773553 4.7668557 0.477924 1.0162605 5.208935 7.8487277 -5.083588 -0.54930496 -2.6727931 0.8991961 5.6749754 -7.3571835 -4.969085 2.8285809 -4.246345 1.217051 1.7578381 -1.8013922 -8.885031 2.0493286 1.9614607 1.4994025 4.2584057 2.3543434 6.2556543 -5.817264 -5.966957 0.3887183 -3.5372076 -2.239866 -0.9834007 -2.0024054 9.7686205 6.2160077 -7.641497 -2.9636014 3.5366755 3.9014943 1.4694858 1.0385638 0.061919734 -3.4425333 1.4358275 6.298071 -2.982648 0.8543875 0.34881547 2.7005646 -6.7102747 -1.8052411 3.8563364 -1.2432657 -7.5025954 2.9498372 0.6984979 2.1002908 4.9466105 0.65761423 2.1146786 -3.406877 1.0030642 -1.2465656 5.0202727 -1.4428368 0.8856717 1.478058 1.4066343 -0.49420553 3.2992775 5.3276777 1.1784664 2.6859221 2.305139 0.7610543 3.4157724 4.908334 -1.7133478 1.263189 -2.9245324 -4.408829 3.414986 1.4743325 -0.26946127 1.3773712 1.2808173 0.70362884 5.105312 -5.5229063 -6.055874 -0.6650108 -3.1817696 -4.0599556 2.0753345 0.33678406 1.8979801 1.053937 2.986329 6.456516 0.8546325 -4.130744 -0.7729387 3.218688 1.0240283 -0.19272017 -1.708822 -4.897457 -1.6849847 0.0073444545 -2.6420286 1.376454 -4.2165456 -2.6063983 1.8336074 2.4653168 -3.2762136 -2.7159283 -0.2486667 2.5851555 2.0843282 -1.7277418 -2.3720696 3.8579752 1.4420805 -3.5959852 2.4076912 -2.285805 -3.6827192 -1.2173152 -5.256282 1.3675156 -5.104993 -2.5898304 -1.5930705 -0.03138921 2.289322 -0.027983442 1.3208673 -4.4781747 0.37770146 8.708939 8.471512 -3.1115346 0.72948176 2.385302 0.0980001 -2.9982781 -9.356374 -5.714979 -4.3056316 4.3935366 2.5995994 -4.546868 -1.6097467 -0.8948991 6.2734222 1.1464156 3.5180604 -0.096943945 10.776884 0.07790679 -0.9250967 -7.882068 0.4271527 -2.007837 1.7192187 6.859588	Beta-hibitakanine is a benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. It is a dimethoxybenzene, a benzoate ester, a monoterpenoid and a carbobicyclic compound. It derives from a (-)-borneol and a 3,5-dimethoxybenzoic acid.
11159192	11.008307 23.081219 8.04987 -20.290955 7.495067 -21.269999 -8.8316555 20.384016 -11.589837 10.454463 21.686842 -23.686766 4.5366955 -10.098877 -5.682589 -12.730836 -1.3798286 18.44014 -33.32721 1.7084289 -19.717983 -11.941027 -0.28581464 -37.751583 -12.089143 19.805183 -0.11699608 27.107138 -20.572306 -19.657763 2.7119367 -14.765315 -6.2715974 19.35735 23.80837 17.189579 -13.428236 44.33572 -5.767898 18.691994 -11.509187 -21.533073 -5.5020304 -15.111207 -34.368378 -1.3294141 -5.387008 11.502272 -2.2407732 19.880575 27.623516 11.549875 17.697668 18.280643 19.999016 -23.319748 5.5826354 -5.4926505 -4.8337054 -12.023023 -5.72918 -35.169796 8.217323 42.28741 15.542969 2.584015 1.5522187 -7.1728454 18.155138 -1.1950684 -1.2578849 -0.5605185 -20.81793 21.345764 -7.6389375 2.706804 -10.3884325 21.153057 5.0913625 8.972822 -20.835955 -7.1420493 0.009722367 19.536102 5.791314 -1.2161719 16.776814 15.602348 40.622566 -21.065626 6.884774 17.839794 18.39381 -3.1153557 -0.9615495 -1.3455291 14.017416 -5.161082 22.048023 21.1748 21.315916 16.350452 -17.39503 -3.9167354 -30.561802 11.732671 7.3214555 0.035205543 9.062142 32.627125 -14.58637 11.839489 -27.094696 -3.364288 7.5250998 1.6297201 -8.797916 9.809223 20.765713 24.662758 36.99367 10.631689 -28.352251 -3.62288 14.990973 -47.482937 29.303814 37.069645 6.449139 25.05119 35.977993 -17.92695 -17.123428 19.351177 29.158257 -6.692716 15.097738 12.221037 45.08155 3.7968998 -20.600023 0.51682425 -3.407212 15.339846 40.250202 -49.535244 -12.905733 39.81796 -28.369642 7.305257 14.93495 3.4108465 -25.737059 7.3014474 -17.193792 14.435158 24.364088 39.571365 50.621895 -6.1073728 -35.678196 5.2036033 -24.242687 -23.336315 24.460869 -0.5633197 28.011793 28.295753 -21.240686 23.215683 18.852898 30.649723 -2.6159003 1.8954318 -10.2611685 -4.6805463 48.984615 18.251568 -34.161087 -39.586304 3.4547746 3.9573495 -16.854559 5.5431385 23.737007 14.956774 -3.5092754 3.5339367 16.812084 25.07124 8.204618 43.975174 -5.091569 -2.865336 -2.3855913 2.9810348 6.8597574 20.964811 10.009838 4.609028 -27.682 -5.128453 13.946597 16.522652 8.66138 -18.736217 3.011412 2.0511053 1.2844412 9.453395 -13.182561 -5.3060637 14.505541 -26.242483 -2.6257412 1.3382027 -21.541336 -3.247126 36.01995 -9.237713 -13.278745 16.69425 -18.28752 17.905401 -58.292583 4.300915 -17.752106 4.450443 -20.02988 20.545145 4.5341935 11.722394 -19.42704 -19.044928 4.0225916 2.8209715 41.841927 -0.3188483 -17.00531 1.3230696 0.06175807 -6.3100142 11.980061 -11.244783 15.256193 7.0281916 6.2670274 -8.586894 -9.129453 22.82592 19.064592 -2.372795 -3.1769521 1.3149558 5.1648464 -6.490064 17.389471 -28.757618 -19.912659 -10.598165 7.36197 -18.748182 0.77966416 -16.088015 23.571493 -3.5189767 0.68062764 -19.285522 23.668453 -14.140578 -14.500527 -8.864027 8.624502 2.4599943 11.187399 40.540817 -14.997291 -23.58972 23.087505 -9.004622 -10.660405 -6.8904934 -13.235381 -6.970072 29.189096 9.529494 7.948465 -8.917904 19.938253 12.271431 29.035404 4.8838134 23.498692 -5.1639166 14.571046 -25.460735 11.06406 -0.56972027 14.457468 20.13804	Tetramyristoyl cardiolipin is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a cardiolipin and a tetradecanoate ester.
8899	1.0582113 2.9817884 2.1262543 -5.5909076 2.282612 -2.2680209 -1.6891732 4.2993903 -4.148073 3.3440564 3.759152 -5.471715 0.8810797 -3.2948554 -0.9392013 -3.9211555 -0.5320881 2.2423568 -6.098518 0.42593062 -4.7301702 -4.147651 -0.87025404 -9.557002 -1.1862758 5.657444 2.0486193 4.767123 -4.209521 -5.138243 0.24415211 -4.015489 -0.59007406 4.761723 4.0273747 4.168998 -3.0695207 9.975248 -1.3340983 5.9536734 -2.6800988 -5.912789 0.0643837 -1.2010472 -6.94116 0.4772079 -1.2725194 2.37147 -0.5247297 5.252235 4.01478 2.5458715 3.8519306 3.6852987 2.884528 -4.42952 2.3780823 -0.6959762 0.7097752 -2.6466153 -1.211383 -5.786692 2.3820536 6.990336 3.5455544 -0.13498805 0.052840985 -1.1010151 1.299657 -0.8871423 -0.3610565 -0.7750209 -3.5645394 3.6839714 -1.5108274 -0.65440017 -0.5225513 3.4159074 0.6601646 0.41811815 -4.7732077 -2.5887344 -0.8724785 4.3485913 2.1875482 -0.056776345 1.5675871 2.1325085 7.883742 -3.6465015 1.3182656 4.725385 3.2471719 0.74737585 0.87103033 -0.81048346 1.3459893 -0.24331148 2.824507 4.695376 3.0146415 3.670343 -3.506769 -0.0006801565 -4.8652635 3.251014 1.1218019 1.2039089 1.9766452 6.6297164 -4.4271026 2.908257 -5.269259 -1.3213096 1.4619513 -1.1884712 -0.7394313 2.937218 2.1864405 6.6744905 7.1773148 2.1470785 -4.9805737 -0.5835044 2.09475 -8.500325 5.043043 6.0116444 0.8639401 5.113714 7.848422 -4.202703 -3.2342024 3.868958 4.60084 -1.3018748 2.2277558 1.4608798 10.370088 0.638332 -4.2751775 0.83013934 0.56992936 4.227366 7.1376576 -9.863367 -3.6716447 7.338389 -5.7798705 2.0665298 2.8590665 -0.3717156 -3.5797381 2.6322854 -3.9950285 1.8680574 5.4991245 6.680145 10.12066 -1.4798102 -7.722384 0.5068259 -4.663727 -5.1400228 5.786067 -0.29876515 4.663044 6.085943 -4.4581594 4.470752 2.3041213 5.601654 -0.54215133 0.8494581 -1.6378759 -0.8362007 8.980927 4.675039 -8.8235655 -9.22761 1.5963379 0.2047505 -3.514739 2.1442904 5.130356 3.205738 -0.8706176 0.59081346 2.5029361 5.235133 2.2740946 8.46143 -2.0523784 0.5325681 -1.1133972 1.1851196 1.132739 4.7294674 3.2038877 0.6733438 -4.551228 -1.8502429 2.956781 4.3756614 -0.23890947 -4.9834824 0.68743813 0.9501711 -0.00624153 1.6480476 -2.3736117 -0.1530724 3.4749022 -6.06705 0.9239686 -0.19722848 -6.0974274 -1.2157556 4.935854 -2.1121678 -1.7755175 4.889482 -4.0450525 3.9426146 -10.986321 1.3286551 -2.8657925 1.7574754 -3.7963235 3.336403 -0.780194 0.7970342 -4.813212 -3.74401 0.4481774 1.0306547 6.9729886 0.5769091 -2.1240764 1.2992 0.4015575 -1.4841443 2.229738 -1.4888046 2.845774 1.5008707 2.507412 -2.1840124 -2.9440658 4.6433773 5.61013 -0.5096793 -0.37265682 1.1030729 0.27757114 -2.7164173 4.9612336 -4.7299814 -4.364673 -3.780043 1.0616949 -5.140572 -1.4083261 -2.5785532 3.9608574 -0.016034126 1.8399358 -2.8768687 6.2178698 -2.4440935 -3.331555 -1.9313396 2.3841922 2.156933 1.9716289 5.504467 -2.8853755 -2.8466396 4.016387 -2.4069939 -4.00024 -0.35703495 -1.4709285 -1.6901675 6.809102 1.6666632 1.0977011 -0.10133374 4.8426037 2.9831734 6.787541 1.0368048 4.17131 0.4614226 2.1938555 -6.361707 3.992782 0.43461767 3.7133784 3.958918	N-(dodecanoyl)ethanolamine is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a dodecanoic acid.
644066	4.646848 20.264364 3.469146 -5.4433904 6.382456 -25.468826 -1.7612795 14.708468 6.828088 12.379785 13.218923 -13.367391 -1.4805168 8.840933 5.9980836 -7.4425898 8.529918 -1.7492033 -33.198692 15.534742 -18.590475 -18.432467 -19.191116 -15.522502 -15.801808 5.9544334 4.4080005 16.821337 -6.5691075 -14.321005 -0.8406707 0.45114708 4.559524 15.99398 18.150164 8.24355 4.280205 18.549843 1.2607644 3.4667633 -13.363067 3.231634 -5.0631447 -7.572132 -18.906364 0.21199372 7.713405 0.032433778 -2.3240097 10.144027 19.734882 -0.42307374 11.395236 11.539417 18.151793 -3.8057978 2.4362943 -0.446374 -7.910207 -13.276017 4.9958744 -11.532045 11.762823 15.56183 -7.305495 -0.58551764 6.283039 2.3968523 5.358236 4.6164365 1.9287016 8.8122425 -20.931892 8.485994 -0.5858437 1.90167 -18.979128 8.875356 5.522809 6.9781356 -7.9059873 -10.653917 -1.5279157 9.051338 2.544769 -3.229418 10.693883 6.9699197 14.68919 -9.860807 -5.2555504 -2.6029975 7.2054067 5.191218 -6.0587435 -0.4568174 14.486206 -3.7623105 4.8136644 1.7496064 9.969502 7.850793 -12.284062 -2.694184 -0.5564879 -3.4398925 0.25306052 -0.19249004 6.811326 21.39617 -16.990852 -5.0125203 -11.746127 -2.7193868 13.593442 -3.102676 -2.0700567 2.5583713 11.782862 13.007316 15.65207 -1.6503316 -25.090717 -1.281215 10.63418 -20.075584 28.568493 14.460992 -4.8379273 19.942465 12.008046 1.9753832 -18.264997 19.632084 27.27125 1.106901 6.98758 0.29604685 28.004692 16.906359 -0.919128 -5.82511 4.2414007 16.844627 27.501215 -22.542873 -7.440055 25.448029 -23.13624 4.437082 16.56871 -0.08019771 -23.628244 3.9676437 -7.185104 6.2032113 20.94396 20.157265 23.66448 -12.417623 -14.876641 0.8346907 -21.837427 -9.286709 7.3095794 -12.31498 31.820856 11.413955 -15.859407 -2.829973 6.4323616 11.079634 14.0878315 -6.4123044 1.8258585 -5.921102 24.738327 9.9488945 -1.4509362 -2.9260485 2.3161423 -4.067706 -7.751924 -1.4033436 15.565783 1.9282714 -2.7495706 -4.712577 2.3524914 -2.4068449 17.16062 10.701266 4.7828403 -5.2698965 -5.44777 7.9453573 4.1705956 -3.309607 -2.6829934 -2.9946272 -9.233037 -10.300279 11.922501 16.526104 1.9300728 3.5611393 3.1606717 -3.463489 12.08908 13.699382 5.5083914 5.068399 -0.12640953 3.6214042 2.934917 12.502924 -6.632463 7.6557713 12.914655 -0.8302486 -3.6389847 -8.026755 -8.740509 9.369521 -15.387755 -10.252056 -5.9404874 3.549154 1.5016221 -2.6483924 0.15051654 12.496292 -7.6594777 -4.9218483 -1.4242917 2.1018407 17.312408 -3.6803193 -4.794626 -5.546811 6.4824896 0.7563661 -2.9432638 -4.364658 12.067352 -4.1462784 1.1408654 -8.846677 -4.306215 -2.7755249 15.254355 8.411233 4.2726865 0.654584 -2.8749857 8.177634 4.8354173 -20.257975 -4.7442665 -3.0621862 -3.4047205 -10.480341 -4.3473363 -2.3248844 5.09813 -3.8068066 9.35228 3.0759933 8.121563 -7.1509175 -0.23923004 7.0742073 13.891713 -1.2024236 22.281298 5.2957964 -4.397539 -13.463748 -1.845644 2.3712652 1.0742903 -5.892909 -6.409972 0.38513088 11.474518 -11.20284 0.4275404 -6.333452 9.278522 -6.5210466 15.162017 -6.1026707 15.15616 -6.4244637 1.8459517 -17.786453 -2.457477 7.755388 8.091535 7.971599	Malonyl-CoA is the S-malonyl derivative of coenzyme A. It has a role as an EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a malonyl-CoA(5-).
9968846	-1.0470672 4.6121893 -1.2870963 -8.781909 -2.4133036 -10.386114 -0.99447155 3.298504 -4.0118194 0.5476088 4.041715 -10.257765 -0.14465338 -3.201536 -3.196024 -5.208181 -1.9875451 -3.182016 -9.716816 4.0291023 -8.643151 -6.428428 -3.259403 -6.6230407 -4.460983 1.7474514 4.606481 4.4437346 -4.1282773 -7.3218045 1.689855 -4.618035 -0.6670372 7.979071 4.8571725 4.862092 -2.74443 3.5776484 -0.41966337 9.705742 -2.4291325 -0.33285046 -3.3995051 -2.264142 -11.138496 -0.6928421 -0.20533311 3.3969023 -2.7909243 7.2869487 6.1296997 2.791044 0.08516284 5.095287 4.5896525 0.11031229 5.656623 1.5412832 -1.0809295 -4.5377836 -0.67175424 -6.459839 8.046897 6.0968313 -6.8495183 4.756789 7.7175117 4.772327 -0.93037534 1.235047 1.0074258 7.6597996 -9.355176 -1.6670063 -4.3734574 -0.8577788 -5.2225037 -0.12754275 1.9936326 9.093926 -8.211261 -3.3258915 -4.3881326 7.1382575 6.14512 -4.825853 0.23753542 4.7880807 7.2337465 0.015022054 -2.9415762 -0.18045843 -2.0927558 4.5739326 -1.5935084 3.9002397 0.7927829 0.37704095 -5.292588 2.9730713 3.7154298 1.2314086 -4.0763445 -4.0556045 0.46031725 -4.193179 -4.1819324 1.2460072 -2.164431 5.1311316 -5.0935974 -6.0403547 -7.318199 1.6701107 1.7190888 -1.7515993 2.6348217 6.1173506 2.6923053 6.7441587 2.3707757 0.21897614 -5.254055 0.5202396 2.7317832 -7.374582 10.960373 10.875054 -1.2541485 0.90486246 11.933415 0.5858477 -7.078223 6.532848 6.49193 -3.2372053 -3.2948065 0.5919254 13.732943 -0.38275787 -2.198118 -3.7981558 0.15986755 6.1112266 9.019226 -11.785778 -2.7267575 5.0946383 -6.4844513 -1.0296965 0.98018384 -1.2844088 -7.207399 4.545155 0.56598485 -1.447701 6.400916 4.85987 7.195751 -4.405837 -8.514308 0.42401052 -2.5833454 -7.450699 2.1049159 -6.7261753 11.717854 4.0416 -4.399741 -0.20730254 -4.0283065 7.5108733 2.2416687 1.6941596 -1.9619682 -4.6591077 11.916951 10.85454 -10.959535 -14.38368 5.581453 -2.1139548 -5.761943 3.9071565 6.7541065 3.7842052 -3.282539 2.0223088 5.098709 7.635107 7.874876 7.8837314 2.6981094 -6.3582554 -1.9119837 0.38461894 4.704428 4.22882 2.2364748 -1.4332058 -4.504932 -2.2264943 1.6653085 5.5752163 -1.2262157 -2.4260223 6.1875854 3.1301472 5.543457 4.1657915 3.5019488 -0.60590416 -0.38373598 -0.8011122 2.3741815 4.4185205 -6.701809 -0.11815047 4.631776 1.0211191 -0.2894848 2.3860898 -4.9270787 3.4808536 -11.099843 1.261497 -3.8202353 2.652267 -8.46499 6.7356763 0.66873723 3.8476431 -8.775853 -3.8794715 5.1278276 2.7006257 5.4106283 -1.1161147 -1.6403308 -0.80143833 1.5286891 3.330877 0.36173055 -1.2076349 3.0650806 -3.9675329 -1.6081682 -1.1404493 -5.0223017 1.7945333 8.219637 2.4019618 -2.3551958 5.168051 -2.9941046 1.3420013 7.0692863 -2.4929633 2.4160688 0.33806315 1.8907627 -6.4680104 -1.832912 1.1305954 2.9797947 2.768877 4.4094887 4.483278 7.138399 -4.4670577 -1.9299302 -1.2128872 1.5263056 3.6656756 7.4150014 -0.94267136 -0.25856727 1.2982897 -2.413814 -2.1754541 -6.32084 1.3871919 0.082766876 3.3702793 7.9354353 -0.63981557 -0.6261771 2.2904234 4.0934486 -2.2530594 11.446385 -1.7160065 5.757213 -6.1591825 -3.6495948 -9.110295 0.2343077 0.80441105 4.024474 3.7989266	Leu-Thr-Gln is a tripeptide composed of L-leucine, L-threonine and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-glutamine.
10906370	3.5342486 5.298345 -2.4177217 -2.6327639 -8.803854 -2.1259933 -2.9038184 -1.8941109 4.426356 7.413353 11.868495 -9.159197 -2.2524586 14.50219 1.6366726 -2.0232651 18.607866 -2.467463 -12.998797 3.8823497 -0.82237935 -14.400306 -7.003971 2.7429903 -7.0571494 -1.1255243 -1.923436 14.628642 -1.4318045 -8.973835 1.1800368 -0.7660991 -2.1453123 8.47484 9.754489 1.3176609 -4.0225434 6.727986 -4.41461 -0.23744209 -4.284064 6.241449 13.410402 -8.995028 -3.6117706 -3.2016854 -0.33308667 -0.5735142 -1.7556641 2.5461366 7.686665 -6.8820214 4.144656 4.3980885 0.26574665 12.9595995 -2.8666716 6.0719757 -2.4058743 -1.833086 8.034 -4.1722507 -5.943564 15.267307 -5.646902 -4.4174957 6.5155787 8.069033 2.268358 -1.4583422 -6.544615 0.06358118 -9.308368 -1.9350781 6.2428656 -4.6914964 -1.0564756 12.575403 6.455127 9.980346 -3.027128 -3.716239 -2.3269308 11.1279745 2.4384356 -4.7835193 0.6133541 -5.818079 11.964619 -4.7508307 3.4847777 0.12591936 -4.819583 3.1606894 -3.0360541 8.177996 1.8976309 5.487868 -6.5869346 -3.3299935 0.8744391 -13.621814 -7.989979 1.3422617 6.7328014 6.698229 -4.698052 -13.626188 -4.3003817 11.256159 -9.182078 4.782497 0.5784549 -2.8780515 8.586229 -3.7807686 0.37871438 -6.066379 5.5769477 8.999756 2.2847822 3.2928996 -4.867015 -2.8928237 11.435541 -12.749407 9.885051 1.367641 -0.93139744 10.028583 1.6040614 -1.0801643 -10.697828 2.2303889 11.698488 5.5407057 3.5829973 5.568367 12.005455 11.245311 -6.9840164 -2.509456 -1.8045498 4.600412 3.3526747 -7.040394 -10.606951 4.781286 -4.5296006 -3.681078 -5.5836797 -1.5547996 -12.336524 3.969515 5.313164 -1.5526031 4.2971153 4.992104 7.1688395 -6.841388 -3.5216436 4.1365047 -5.777342 -4.427712 -10.404426 0.2984324 12.533311 4.580698 -10.732977 -6.0873704 1.7827448 8.417491 0.6445847 -0.25694737 -3.630036 -5.179028 0.10410303 7.135115 -1.3618568 3.3096256 -3.8977852 3.4633584 -9.304643 -0.7214045 5.420579 -1.214139 -13.204901 7.17729 3.8245833 1.3748686 9.568979 5.1652303 4.761931 -8.189969 5.2181954 0.0147399455 12.091691 -1.9465072 1.5269058 2.7622843 0.70328116 1.2454064 4.465532 10.972606 2.6962447 4.378241 8.760988 -1.5256767 6.507403 6.112645 0.64968574 1.9309405 -5.2789273 -9.023361 5.925559 0.04013606 -0.4614926 -1.5389428 2.0511732 5.940656 5.925209 -6.231934 -5.255442 -0.0025366247 -4.635969 -9.018429 0.8213573 1.4396192 0.721863 4.579152 0.93325126 4.046636 2.6022239 -6.967055 0.66316986 3.5042808 3.549732 -2.7058473 -3.6723344 -12.886048 -3.4402695 0.7776701 -8.126789 1.7039924 -8.769692 -5.8070116 0.3957074 7.362293 -4.47921 -5.9806423 3.31819 1.6301289 -4.5709386 -0.82582206 -0.30618727 9.253836 6.1233964 -3.2668965 4.3227706 -1.786759 -8.536481 -2.0497925 -8.142335 1.6643465 -5.475739 -4.995654 2.566332 0.3634484 4.428079 -5.5805798 2.6730812 -3.4721222 -2.2389317 15.246817 6.1786366 -1.2804317 -0.7404985 7.0383663 -2.8058834 -8.190904 -17.95401 -5.428673 -4.430496 2.9050848 0.6874455 -5.2584643 -10.838128 2.544098 12.5872965 3.9373693 7.3313866 -2.6175342 18.00355 5.035757 -5.5018945 -13.411654 3.5273156 -3.2312994 2.0663881 10.721734	Preaustinoid A is a meroterpenoid found in Penicillium rubrum. It has a role as a metabolite, an antibacterial agent and a Penicillium metabolite. It is a meroterpenoid, a carbopolycyclic compound, a cyclic terpene ketone, a carboxylic ester, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
194623	4.264193 20.678879 3.7793646 -6.8868074 7.0066957 -25.364592 -1.9696536 15.365624 6.412491 13.645072 14.747045 -13.378612 -0.95594794 7.3551135 6.199952 -8.910497 8.05336 -2.1831717 -33.839985 15.197206 -19.896755 -19.278465 -20.393816 -16.972927 -16.22815 7.0266824 6.1831107 17.606682 -7.1000595 -15.276565 -0.3879489 -0.47243184 4.2900147 16.888357 18.689013 8.630305 4.426663 19.519741 1.1889021 4.259811 -12.869226 2.3312624 -5.1852317 -8.146087 -20.032627 -0.14793569 7.3972235 0.9056422 -2.8170311 11.463103 20.518965 -0.62320286 12.427101 11.972142 19.72648 -5.0230193 3.490346 0.10171696 -7.982812 -13.628967 5.2410297 -11.432416 12.904679 15.921495 -7.059089 -0.5990521 7.016431 1.9590237 5.234121 4.7231374 1.1012598 8.919526 -22.518208 9.239039 -1.0619955 2.117054 -19.444067 8.47002 5.960647 6.729977 -9.914959 -11.031476 -2.1561596 9.465779 3.1857133 -3.4756792 11.908492 6.8391666 16.461138 -10.161281 -5.3333488 -1.2992843 7.4482145 6.211663 -6.110336 -0.9135381 15.617838 -3.2764838 5.42847 2.5498223 10.718679 8.881783 -12.448674 -2.3079343 -0.80045885 -3.0023599 0.36303008 -0.5353682 7.3922873 23.073296 -18.741323 -4.6726246 -12.786167 -2.390475 14.494282 -3.851485 -2.4486482 2.902801 12.051805 14.550624 16.66041 -1.1907256 -25.294876 -0.7800405 11.303177 -21.891647 29.82517 15.21596 -4.4126616 22.115671 13.57157 2.1016848 -19.449617 21.006342 27.685366 0.090851024 6.8258495 0.20262727 30.124378 17.810339 -1.2954794 -6.247939 4.6952467 18.21947 28.369251 -24.88154 -7.271314 27.013365 -25.314238 4.2878337 16.492823 0.31443113 -24.031805 5.4349217 -7.557697 5.223905 21.939354 21.315825 25.557465 -13.232958 -16.371012 0.5227292 -23.154037 -10.395867 9.250044 -12.152146 31.465834 12.5917225 -17.674114 -2.1794398 6.738493 12.1746435 13.184832 -6.0667067 1.6256859 -7.155696 26.447107 11.730358 -3.690682 -5.2620745 2.5490947 -3.4300787 -7.5541906 -0.5158811 16.064264 2.5319078 -2.379519 -4.2664742 2.670082 -1.7193685 16.833525 12.07523 4.11739 -5.2619634 -5.3249245 7.789315 3.7192652 -2.881668 -2.3403025 -2.3518102 -9.055549 -11.252453 12.773444 17.585537 1.7477115 2.9846303 3.2704885 -2.7848997 12.062084 13.96514 4.8194685 5.001418 0.3792753 2.885141 2.104774 13.329379 -7.1557627 8.397829 13.116715 -0.51612645 -3.0345395 -6.7810926 -9.380804 9.276987 -16.500261 -9.6958275 -5.9416847 3.956458 1.1720258 -1.4384425 -1.1655941 12.517929 -9.022092 -6.406888 -0.35727492 2.9740942 17.67062 -3.7915103 -3.898869 -5.232025 7.288968 1.6344118 -1.4652028 -5.6360745 12.128276 -3.3301663 1.803482 -9.514842 -4.2571745 -1.0907749 15.930765 8.309663 5.583689 1.1183926 -3.7384994 8.045901 5.4313684 -21.01068 -4.917044 -3.2299154 -3.111757 -11.20013 -5.0418596 -2.7188535 6.021312 -3.7744029 9.423983 4.3342667 10.242348 -7.9233136 -0.7001468 6.516705 14.381587 -0.96891177 23.025345 5.266963 -4.3549404 -13.329522 -0.12054834 2.80099 0.28916872 -5.390605 -7.126328 0.82959735 13.535902 -10.9597845 -0.03149001 -5.817063 10.324817 -6.037228 16.643623 -5.506962 15.898862 -5.6417484 2.2607613 -19.446074 -2.0086172 8.684249 8.488719 7.834971	4-acetamidobutanoyl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid. It derives from a butyryl-CoA. It is a conjugate acid of a 4-acetamidobutanoyl-CoA(4-).
135398627	1.23053 16.336409 2.0691416 0.9494456 4.1506057 -24.578798 -0.4309017 7.8571496 15.194921 5.1974816 4.4684834 -12.377544 -8.175527 16.229626 5.123155 -3.365207 6.2803693 -4.599984 -31.31344 13.915268 -11.056668 -15.2340765 -16.672735 -6.2073593 -13.323971 1.7195215 -1.499503 9.470496 0.4487279 -8.941642 1.9600568 1.5694841 5.440148 10.346126 21.126373 1.4186354 -0.45206928 10.591948 2.7086387 -5.3207016 -10.533817 4.804934 -4.721324 -4.1036177 -9.657875 1.1934549 3.1476135 4.558232 1.2187086 13.442122 13.185809 -4.880972 8.809058 5.821126 14.868603 -3.9036064 -3.1023755 1.1305124 -8.831305 -6.5553665 2.8339355 -6.4102488 5.7418847 8.266079 -7.699264 0.0029414818 2.8000398 5.64642 1.4347001 -3.3174026 2.3244226 5.1232862 -14.9474 4.589728 0.08775957 -1.6388171 -16.969975 14.512347 2.3933141 4.8282113 -6.0136333 -10.287482 -1.2315952 5.04933 -0.3133815 -0.48838478 13.80202 4.7014203 9.234088 -9.080292 -3.1139116 -3.3996959 3.1891785 0.38431916 -4.8607607 -2.1963065 11.259633 0.054728247 2.4950042 -2.3066766 7.9311132 2.42992 -16.35668 -0.39173716 8.768713 0.39126435 4.8526707 1.7232869 3.7807002 10.348567 -11.275578 0.90380526 -0.07260752 -3.7166257 18.908789 -7.186766 -2.5373547 1.7554168 14.626792 9.781294 14.047518 0.58171034 -23.81673 -2.2742076 9.162654 -18.128609 23.273396 9.6549635 -8.53542 14.015906 3.9331164 4.5254936 -16.276209 16.245481 29.028427 3.5818472 11.08065 -1.3634142 18.871883 18.012165 -2.5809433 -3.530293 4.2843275 9.309323 25.077765 -7.4286833 -7.7085876 22.52692 -18.565119 2.832142 15.285748 3.6280918 -22.712208 1.1724117 -3.3846624 6.776912 21.89345 13.727231 17.996153 -9.287987 -12.398536 0.4180603 -18.989843 -3.5116308 6.2396317 -9.920563 33.125175 8.109022 -9.400001 -2.8637314 7.692711 7.377309 13.112332 -7.724434 -0.05519715 -1.6793765 15.113232 6.9683805 4.751367 4.4790735 -8.609126 0.23442543 -6.2962866 -3.6103098 9.087306 -5.463799 3.257447 -7.312373 1.9969652 -6.660911 13.385943 5.9761796 2.4170995 1.21366 -4.4531093 8.8409 0.7656491 -4.5432305 -3.372836 -0.5583009 -0.9185215 -6.4978385 9.431909 14.420482 7.730215 4.1614904 -0.76610863 -4.7605014 6.6941724 11.258348 5.067868 3.211917 -5.4985247 5.2732215 -2.710591 10.4205265 0.92745537 6.739437 5.9219027 -6.107627 -4.6478105 -15.016379 -3.7830522 6.6979914 -7.402644 -13.264427 -7.665479 -3.9752696 6.4965744 -2.9179232 -0.8515789 6.935491 0.8621427 1.9612497 -4.5705233 0.023643197 14.7761545 -1.671744 -7.2640033 -5.875255 -0.19363672 -7.2431273 -5.157316 -2.330586 10.017411 -0.29005405 1.4829121 -7.458859 -0.5421277 -2.841038 7.4838676 5.477827 0.16742925 4.578968 4.9696107 12.001099 -1.7179738 -19.689524 -6.958541 0.61880106 -7.5265756 -5.7865157 -1.0156016 2.5396478 1.8660442 -4.446902 6.764226 3.064792 5.0950117 -0.8870804 1.5902531 5.963189 4.850434 -4.6764803 19.179855 11.70756 2.077994 -10.998926 3.109316 4.7538633 4.414259 -8.310756 -2.8323605 -0.45424896 8.481295 -12.628932 -3.9398181 -7.4546113 9.021886 -2.2707844 3.148772 -6.629799 16.888863 -5.110668 3.2743318 -12.3911295 -4.7007756 0.2051748 4.408418 5.4449778	GDP-alpha-D-mannose is the alpha-anomer of GDP-D-mannose. It has a role as a plant metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a GDP-alpha-D-mannose(2-).
407398	-2.8983352 4.0425024 -6.950008 -1.7832385 0.037504762 -12.314188 -2.0994518 2.567068 4.5483294 0.51659876 11.712275 -11.081328 -2.6512773 13.211113 9.781233 -1.1165158 7.957086 0.8332925 -19.466173 5.7299623 -5.0953703 -12.300525 4.1098166 -4.291682 3.7006118 -4.164982 1.1619853 11.533003 -6.60929 -2.537307 -3.4301429 -0.16021413 4.046793 9.272611 1.5711913 7.64479 -1.9923818 4.224146 1.4176853 -3.8135107 0.31402934 -0.9750768 -1.306395 -7.791838 -0.50580335 -0.14137036 11.531286 -6.7885213 1.1592083 11.385341 5.195033 4.7811594 6.8752985 8.337597 -3.4081204 9.225856 -12.0107 -1.637328 -4.4217615 -6.0498557 -0.6861203 -3.4545712 -1.2585175 -0.033384115 -6.913129 -1.0678989 4.7407255 8.207306 -3.5324316 10.169435 8.175804 -6.4928646 -0.28912148 -0.48830673 -4.5148883 -9.894649 -10.123585 14.823983 15.682099 14.579098 0.5981216 -8.918802 -3.498886 2.5757642 -0.49148148 -1.5412672 -5.3858223 -2.3443222 11.41161 -2.8318648 -1.1001021 -6.383037 -5.2686806 2.228006 1.8825996 5.845882 7.8728123 -0.5393947 -6.4541845 2.8991883 -1.3118359 -9.705 -15.462169 -0.9059476 8.609034 -0.7770649 -4.810215 -1.2928602 2.1904085 -5.4885144 -13.422087 -1.2400153 0.87987924 -2.3911805 7.486657 -2.170888 0.5965719 -2.6932516 0.58142513 14.342169 8.833771 0.45840952 -10.810559 -9.054281 10.565294 -3.2182553 10.047108 0.7305113 -7.4254313 5.393929 3.8231332 0.13149069 -9.052692 2.16765 12.997811 4.8521395 3.9262285 -6.1419487 6.684735 11.684592 -7.848882 -4.7979136 -4.044831 4.7175894 13.503518 -3.621073 -8.035818 3.5342753 -8.586865 -1.0170115 13.483879 -6.498423 -16.535887 2.0085247 -4.7831388 4.1355643 10.814499 1.0411184 -3.3083446 -5.6373434 -2.8219213 3.4822056 -5.518067 0.88077676 8.3057785 -8.766159 16.83823 5.2062483 -4.092831 -10.306829 1.0675457 2.8111234 9.454895 -4.7971473 -1.7965722 2.3962302 8.474166 3.6230183 -3.2199519 5.4790025 1.6188436 0.6193042 -10.333075 -4.5797606 3.850974 -2.7107954 -5.234372 6.69189 2.1396253 1.5321254 4.9905834 6.2412806 5.415917 2.9701931 -9.164796 -2.1777308 7.8546677 -4.0369983 -2.4266775 -3.133321 -0.3325065 -15.968799 8.121085 7.840247 0.8684734 1.4686465 -0.8997669 -1.272602 7.4536 4.9947186 -2.9087982 10.76776 -2.5965157 1.7574998 4.2849874 -0.61425614 0.8253715 3.5632565 -2.8635154 -4.541693 -1.7142338 -7.948363 -4.982437 3.2506948 -4.6322145 -7.162338 7.297984 -2.2241242 5.361771 -5.5342364 7.0202293 11.750936 1.5333395 1.5256909 -5.2873654 1.1042767 -1.0853363 -0.8161459 -1.0920827 -6.7256155 -1.0759549 -9.264932 -7.756035 0.3272949 2.2738423 -1.5288935 7.183027 -2.8945568 -0.18968067 0.03930974 0.5250789 8.452516 4.2269297 1.9650775 -5.7736597 -3.4068422 3.6909997 -8.621696 3.0500739 -3.6449761 2.3679678 -11.517418 -2.9888124 4.915733 -4.525561 -0.7936981 4.430586 4.830786 1.6576314 7.02913 7.423789 -2.008617 0.16196588 17.14056 12.66557 -0.09681616 6.4467473 3.1286416 5.813259 -4.823687 -15.573856 -8.277283 -7.698159 8.618728 15.221043 -12.834745 6.6733375 -0.75822926 12.9417 3.006906 4.9460897 -3.7358165 11.855573 -1.8112195 0.3195677 -8.172672 4.82864 -0.6944598 8.531197 5.176475	1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid is a hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has a role as a histological dye. It is an organosulfonic acid and a hexahydroxyanthraquinone. It is a conjugate acid of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
46878486	0.5311743 0.8921979 1.868688 -3.3000615 -1.3921568 -4.5349693 -0.86521447 1.0640404 -1.7423334 1.337769 3.8070815 -3.7023158 -0.34794986 -1.2833976 -1.7734013 -1.5597479 -3.8240504 0.110857226 -1.9669626 0.36807224 -5.41182 -3.0966868 -3.2139666 -3.117767 -0.6730082 1.915868 1.5424854 1.3000691 -0.14495383 -2.2821136 0.12981555 -4.585276 -1.3091916 1.7493174 2.840955 0.74845165 -0.26289 1.0449029 0.48708344 3.2068126 -1.449627 -4.4546103 -0.9721708 -0.19338825 -2.02514 1.2598377 0.7588111 0.7879118 -1.548081 2.6582873 4.9180183 -0.20922272 1.7573721 1.4181242 1.2627916 -0.7414274 2.425878 -0.59520936 -1.7157708 -0.0075524 0.31085712 -1.65844 1.3869047 2.1622837 -1.7632855 1.4474326 1.6862783 -0.009249508 0.8539893 -0.554636 -0.08253764 2.0931444 -2.116057 -1.3686665 -2.522136 -0.0073409453 -2.1739318 -0.15508503 -0.27241755 3.6771312 -1.8666232 -1.2680007 -0.38286585 1.7211165 1.4173663 -2.7414834 1.5860894 2.5198483 0.086033195 2.5413964 -0.60238326 0.83909565 -0.94125986 -0.080063894 -2.891885 2.2382853 -0.1530657 0.6734824 -2.0020008 -0.21594353 1.1623273 0.46040738 -1.5463337 -1.544445 -0.72915727 -1.3909111 -0.31155318 -0.7540389 -0.9101105 0.75455636 -1.0136007 -2.7577696 -1.827135 1.2495311 2.5748806 -0.4434171 1.0950588 0.36927766 2.6756287 1.0151249 2.8096454 -0.33695605 -2.758574 -0.4376693 -0.2047147 -2.6368544 3.4667177 4.1266465 0.27087736 -1.3698713 3.7479362 -0.19268979 -2.5333865 0.82657397 0.40409574 0.26451418 0.55846703 -0.89064986 4.159892 -1.3945255 -0.8692013 -0.81941515 1.2933488 3.6756685 3.1438386 -2.8411543 1.4071823 2.035414 -0.74983114 0.5247493 -0.60563767 1.5063306 -4.3999786 -0.41798896 1.7468425 -0.4380511 2.207886 1.6596347 0.9455552 0.3703283 -2.3281608 1.6545856 -0.07512872 -3.4945326 0.54778665 -3.6147902 2.4500039 0.7833461 -2.818141 2.1984913 -0.65169305 3.1268878 0.098195106 -1.2528703 0.4284776 -1.5210501 3.8054442 1.9414229 -1.7614046 -5.828629 3.4075267 1.3109844 -1.6047084 0.43339545 1.1410501 -0.8329146 -2.3919878 1.0987984 2.1313443 3.5036519 2.8186114 5.496251 -0.7234522 -1.8278279 -3.3796928 0.731387 -0.2824221 1.281956 1.679506 0.72155607 -2.4950159 0.72396773 0.604439 1.7877251 -0.2646004 -0.40270948 1.7139982 0.041720655 1.4982195 1.689998 -0.31494206 -1.1881266 -0.9344087 0.0025005937 0.06264104 0.7542633 -2.1736546 -0.5714068 1.1350714 0.27328908 0.5328224 1.8365517 -0.6496904 0.49730617 -4.315629 -0.5688225 -1.3346857 -0.42556313 -2.9313202 3.6898787 -0.7271359 3.0184164 -1.9462918 -1.1590405 3.8950894 -1.2020389 2.1287909 -0.33284932 0.2512982 1.0935223 1.8211806 1.2214619 -0.33197942 -1.461654 1.3787479 -1.6859804 -2.4157367 1.69045 -3.5780585 1.6698923 2.4399135 1.5335523 0.31526065 2.295004 -0.63824975 -0.12413017 1.7340841 -4.0730023 2.3984118 0.4493135 1.2188697 -0.86937886 1.0275594 -0.7854958 1.2987638 1.9903073 2.2348735 0.45903072 4.6616488 -0.11692935 -1.1373019 -0.043092594 0.8218009 1.9632587 3.894368 -1.2479076 1.8709707 0.5450289 -2.2687507 -2.205114 -1.5961995 0.02510202 -3.1525574 0.14014353 3.8835306 0.07138551 -1.409688 1.1121701 2.1395185 0.05457332 5.2559166 1.7779719 1.6262457 -3.469202 -1.0635327 -3.231225 -1.1266059 0.26111212 2.8102498 0.9084022	2,4-diazaniumylpentanoate is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of a 2,4-diaminopentanoic acid.
25107863	5.775362 5.1759095 -3.1722262 -2.7518485 -9.240169 -2.197857 -4.718131 -0.49853283 3.2680006 10.294476 13.866459 -10.38184 -2.5751784 15.310998 5.8069935 -1.2134154 18.346008 -3.617142 -12.73611 6.116568 -4.1783257 -17.899544 -10.020011 2.176083 -10.760984 2.8695939 -0.2122707 17.686712 -1.34465 -12.867865 2.050254 0.9050753 -2.4130225 9.089197 14.620273 2.2432308 -0.9457066 6.3254046 -5.878203 0.76824474 -7.594435 6.3507104 20.378284 -6.531104 -5.1084647 -0.7558582 1.9759789 -1.5929487 -4.114241 3.9177923 9.37306 -8.62231 5.5507073 1.6795126 1.9050434 14.028612 -1.9465097 9.481932 -1.5213583 -0.99961805 11.351935 -7.5480657 -4.610938 17.860703 -8.759332 -3.4832485 5.6946583 6.7676573 2.3110301 -5.285715 -6.822508 0.81448764 -12.3096895 -3.4498107 5.6939573 -4.1671124 0.5997133 14.090843 5.649391 9.787352 -5.1427426 -3.8745914 -0.49561295 11.832884 3.9266598 -6.695437 0.41777268 -8.094064 13.118717 -4.0011377 5.173378 -1.5316584 -4.5746555 3.501053 -0.58894825 8.169161 0.6099641 4.166417 -11.099551 -4.9928474 1.7252148 -14.7755785 -7.2502637 1.5185951 6.5115876 7.186419 -7.7983556 -13.178612 -4.584377 11.017082 -11.489579 7.1766357 0.39631382 -2.8711483 8.247668 -5.189716 0.87936205 -3.300831 6.5398173 12.824261 3.34603 4.901977 -4.0465374 -2.9477048 12.697883 -14.692419 12.098982 3.5914934 -3.7407746 10.01733 2.797058 0.7842016 -13.862228 2.5813854 11.708477 5.9128976 3.6539679 1.8453019 15.13574 10.933545 -6.4989676 -0.15674809 1.2834624 6.8788524 3.927187 -11.572526 -11.32729 6.8693876 -4.4751406 -2.3256154 -6.3765945 -4.481511 -11.531127 3.9424734 6.8968387 -2.062641 6.262275 6.3556356 9.0533905 -6.813339 -4.494083 4.207606 -6.7040567 -2.8036582 -13.4431925 -0.25173497 12.578705 4.7709846 -10.216314 -6.5167193 2.9676464 8.918459 -0.010163322 0.87523973 -3.3194265 -3.9205651 -0.8819008 8.096311 -2.2860098 1.9227794 -5.40732 3.6093712 -10.673669 -1.0062504 6.6884804 0.32860836 -12.421293 5.7467537 2.513459 0.6506307 11.3267145 7.2501893 6.342966 -8.930569 7.1416473 0.81820756 11.727694 -3.231367 3.2927785 3.5527828 1.7095201 1.7646997 6.934234 12.984429 2.7677643 5.642996 10.021146 -2.7952948 5.7490892 6.9597073 1.6155107 0.99949026 -7.3033814 -9.822203 7.1203785 -0.2283281 0.453846 -2.218068 2.2657068 6.336226 7.799035 -6.169613 -8.151943 -1.1860285 -1.4329647 -11.130424 -2.2388198 3.0803015 2.2430663 9.181167 -1.29894 3.5516412 4.332226 -7.5207496 2.872651 3.4069903 3.5582085 -1.6414312 -3.5024762 -15.08639 -5.9201365 0.14480671 -8.062878 2.99625 -9.564924 -4.4589415 -1.08328 9.368432 -6.7530828 -7.2890024 2.9127195 3.0672393 -1.8962028 1.1006309 0.09310639 10.643386 7.742612 -4.527716 4.8547153 -2.5275574 -10.506706 0.9856849 -10.066828 -0.21506725 -6.1309037 -7.1045375 5.7340636 -0.6259446 7.0188823 -5.358579 1.9062768 -1.1761174 -4.1468134 16.621216 6.8728237 -2.9195411 -2.0897667 7.3783836 -2.9496214 -8.631557 -17.036182 -3.2924821 -1.4054428 2.7763999 1.191268 -6.7556515 -14.261703 3.2202055 12.637194 6.253738 9.137323 -3.2814379 17.557396 6.0080695 -6.8589516 -14.751693 1.9396139 -3.745533 3.2114763 8.913843	Dysoxyhainanin A is a pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, an oxo monocarboxylic acid and a member of formamides.
52922448	6.704032 10.681313 4.7767806 -12.604351 6.787491 -10.779617 -5.578048 10.9574 -9.15024 7.6847286 14.846825 -14.648474 4.2075043 -1.3508294 -1.9387087 -9.658317 -2.0364127 11.341995 -21.939997 0.21185806 -9.590376 -8.694172 -0.339222 -21.759085 -8.864092 14.166652 -0.66092986 19.58368 -12.070822 -13.624244 0.7332444 -10.605685 -3.865626 10.586458 16.210665 12.274144 -8.190097 29.103167 -3.0603733 12.589434 -5.8644238 -15.311383 -3.917235 -7.530806 -21.524492 1.723308 -0.75315344 4.407198 -1.5072381 8.658878 17.072346 4.9027267 13.555295 8.293251 12.255556 -15.527723 2.2524233 -3.3156896 -2.3053198 -8.334465 -2.1680155 -20.858936 3.5468533 23.99784 9.93815 3.2293222 0.7206569 -4.3447766 10.604912 -6.0564666 -0.4263428 -0.8401383 -11.429479 12.296113 -3.0019398 3.375827 -8.077739 12.19254 3.997206 6.080713 -11.989712 -2.6636288 -0.0960632 12.54594 2.8226845 -0.46032855 9.223106 8.073328 24.81741 -11.539364 2.3626585 11.354373 13.672511 -3.5704186 -2.612052 -0.30870256 8.272963 -1.162846 12.625371 13.708121 11.573746 9.230967 -8.446645 -1.2938008 -21.039867 8.343628 3.8031654 -3.1803973 8.854586 21.083536 -11.5242605 7.514996 -19.309237 -3.2832694 5.792051 5.5437317 -5.025671 7.0053353 11.952989 16.452717 25.057663 4.5773745 -13.569648 -0.35531262 9.08042 -36.490772 19.242685 25.258331 2.708908 17.146406 22.075708 -14.316101 -9.668441 9.440628 15.379254 -2.1361043 9.992968 5.893542 27.932358 2.521149 -13.00564 2.8282547 0.03701228 8.717915 24.31867 -30.197206 -6.484711 24.047422 -18.041471 2.364457 7.557102 0.77273655 -18.4204 4.2247295 -10.388726 9.313349 10.453435 22.657484 31.693562 -3.172349 -20.33239 7.9129863 -13.335942 -15.006393 17.157055 -0.5415655 11.646959 20.440094 -11.264778 15.5935335 13.029541 20.535374 -1.6507325 3.7675004 -4.666602 -1.8436515 31.514801 9.731354 -20.97084 -24.061052 2.7937486 4.29846 -10.412346 -2.2512088 14.255111 8.706722 -6.7070603 3.1840544 8.59018 15.690845 7.4970956 28.439512 -3.6455007 -2.8200321 -0.72940385 1.4121873 3.4311788 13.512731 7.904374 4.069416 -15.414099 -2.637059 6.9703918 6.7426333 6.7027645 -10.746874 1.8113201 -0.3307234 2.768914 4.253672 -10.24278 -2.4240136 8.258397 -17.168072 -1.973995 -0.4144907 -10.736038 -1.1055005 21.204365 -5.899474 -7.1354637 12.690961 -11.814301 8.292944 -34.66974 1.6169003 -11.380983 0.073556624 -9.719141 12.179837 4.997658 7.182818 -10.225757 -12.201733 4.532754 1.8942643 24.421501 -1.6010797 -11.164632 -0.1730651 -1.6144632 -3.3938732 7.3697505 -7.262509 7.3975673 5.732214 3.5064104 -2.9539812 -5.7132144 15.189893 10.053861 1.1782825 -0.23022856 1.7710612 3.483379 -4.4955187 11.678798 -15.019675 -12.676111 -9.44051 6.2872505 -11.416955 -1.2886058 -10.842475 15.976674 -0.45045614 1.5375054 -12.053213 14.692634 -7.1760736 -10.847299 -5.4587383 6.772665 4.0368247 5.338474 23.824984 -7.04858 -11.238363 13.935883 -8.375885 -7.0628166 -3.1644633 -9.086755 -3.4989614 16.729162 8.066747 6.0645747 -5.8613987 11.274178 8.892665 18.105547 6.682892 12.60736 -3.419003 11.058701 -14.30384 5.188263 3.6924052 8.19924 11.495147	1-palmitoleoyl-2-stearoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and stearoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 34:1. It derives from a palmitoleic acid and an octadecanoic acid.
135398508	0.37318373 8.112505 -1.4805553 -0.7466661 0.88488334 -7.65592 -5.9245815 4.375516 3.6008668 4.4583488 3.5897677 -8.245789 -2.3323889 11.392205 1.3213464 0.19908626 4.400063 -1.0187497 -14.093546 4.6912107 -5.86587 -5.407033 -8.152468 -3.8467095 -5.2301974 0.2517458 -1.1482061 6.867008 0.9176035 -3.838834 1.9236615 -0.17031048 1.7210474 4.0890923 8.681351 0.727682 -0.6882426 3.9668965 1.02675 -3.7131934 -1.7412031 -0.009999648 0.41893932 -1.5901015 -3.8901014 -2.40937 1.6413221 1.633779 2.1731005 3.9246943 5.6693764 -3.2164717 3.8742557 3.9337249 2.2907887 -1.483671 -0.28771394 -1.3680245 -3.599122 -2.9841094 -0.2428893 -0.9183409 1.3502903 4.219904 -3.2677252 -1.3428478 0.8621645 4.2795486 0.20166224 0.4458874 0.22594269 1.4027332 -5.757918 -1.7907424 -0.43457597 -0.9923574 -5.4808774 8.209954 5.00414 3.72001 -2.4748826 -4.821463 2.5678368 5.741605 -0.32444862 -0.4880976 5.4814677 0.62681025 6.047616 -6.302158 -1.4584792 -1.1837503 0.8777038 -0.088497296 -3.1392426 0.73902225 0.8968527 -0.038846135 -1.6036392 -1.1349378 0.4312624 -1.9948257 -7.5325274 0.50569975 6.0822496 0.22254625 1.9546379 -0.013915718 0.12676328 5.7461915 -4.770855 -1.62416 -0.9252956 -2.9153233 8.908758 -4.38028 0.84313476 0.8297872 7.6907964 5.271671 4.984437 -0.8095245 -10.949745 -2.1729364 6.1606693 -5.042723 10.646625 1.9983872 -2.044364 6.0197453 2.9783463 0.39323577 -9.16135 5.5090423 12.620429 1.8071535 3.877334 0.20437258 8.264679 9.2564535 0.048211396 -3.3505096 2.6790621 6.732025 8.93611 -1.4945937 -3.9584455 9.540595 -9.436247 0.500655 5.3484516 1.5602078 -13.580689 0.34766597 -0.98946714 -0.3698398 9.976197 5.134523 5.377448 -6.451849 -3.3393826 -0.31025174 -9.090668 -3.791443 0.16155964 -5.997639 12.921575 4.530382 -2.4178624 -2.0631213 -0.8311219 -1.6605496 6.720183 -5.045939 3.0406823 -2.3071487 3.2693431 1.5746521 3.0638368 4.47718 -0.5391502 0.14330488 -0.1167462 -2.7926383 7.3904448 -4.927098 -2.5831711 -1.128021 1.9882641 -2.8500228 9.594325 1.3961966 -0.6606266 -2.1717534 -4.713581 3.3220599 -0.13675913 -2.9149082 0.2083539 0.5240544 3.719267 -5.1457734 4.580997 5.1344233 2.2723336 1.9949313 1.8715955 -5.8881817 5.034248 3.2365022 3.2581406 5.7570844 0.809272 4.5520196 2.5548918 5.597479 2.601049 1.7988107 -2.0002816 -2.8349004 0.77305317 -11.599445 -3.2802129 0.9923948 -6.511515 -5.4137077 -0.8486786 -4.900141 1.7054545 -3.4702182 -0.9130612 2.7163024 0.8739619 -0.30462116 -1.3404796 1.1748697 5.786924 0.1355498 1.0748109 -2.8489816 0.75250673 -6.8733478 -4.355945 -0.55148536 1.702161 -1.249452 1.807577 -1.2635889 -0.5226773 -1.287978 5.9437428 3.758407 0.7541624 1.5819118 1.2918053 4.0089025 2.1481364 -9.772616 -2.2255268 -2.3108091 -3.8116245 -3.0716224 -3.9817462 2.433512 -4.3590794 -1.0063018 1.6766816 0.59492993 1.5718093 1.0965918 -0.3479824 3.0382853 0.49747372 1.2898368 7.4994164 -0.3119776 3.914673 -1.7783817 -0.30797634 -1.8676292 -2.9056756 -4.237663 -0.7883841 0.5456319 1.7727675 -6.468645 -3.348397 -2.321299 3.459838 -2.3074567 0.15506348 -2.096642 9.315813 -1.4478679 -0.23756745 -6.2134385 0.91862124 -0.7231044 -0.7315268 3.0274177	Entecavir (anhydrous) is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.
5311067	2.318166 6.223556 -2.7866998 -0.6819618 -4.683181 -9.091275 -6.0163364 -1.8768 3.4168267 10.168797 6.9666877 -6.3621016 -3.5882177 11.108323 3.4192576 0.8606821 12.601901 -2.881569 -12.742553 6.6068554 -6.7644186 -12.892278 -7.199748 1.0493078 -6.957456 2.117928 -0.12326583 11.659297 1.1410685 -7.2706904 -0.9603034 -0.27894408 0.11144823 7.606478 8.872086 1.135011 -1.3828899 6.173165 -4.4708424 -0.7146934 -5.311939 4.0709887 10.426973 -5.685526 -1.8078485 -3.4621494 1.9232326 -1.8046814 -3.1180942 5.744677 7.816638 -4.328216 7.407069 -0.5506722 3.0352387 8.281073 -1.224373 4.1347604 -2.894201 -1.3505981 8.965348 -4.9884353 -4.0777183 7.8093796 -4.5273123 -2.6880417 4.4781065 7.0443196 0.91779023 -2.5042152 -5.0165176 3.880196 -8.126318 0.72719383 3.7672718 -6.630552 -1.7653482 7.474768 4.56332 4.376658 -1.5690879 -3.589787 -2.0672133 7.365037 3.4659603 -7.7070966 6.2982454 -2.5772672 11.511731 -3.5876248 3.2462592 -2.6047506 -1.6946161 1.260641 -3.092065 6.003109 2.3516033 1.214439 -5.961438 -3.3891048 2.0063677 -8.606209 -8.334687 -1.2557108 7.0028925 4.36622 -5.150927 -6.388998 -5.168727 9.557876 -10.592532 2.1717727 4.940336 -1.1840422 8.092247 -5.1331 -0.928254 -0.78340995 5.165873 5.6656556 3.892715 1.0558023 -6.559403 -2.8942566 8.417198 -10.485986 10.1395645 6.070466 -5.0444555 9.978573 4.1858835 2.9984276 -10.4183855 3.2742255 11.849302 5.2272305 5.422135 2.5218596 8.392244 7.9744344 -5.3711147 1.1116705 1.1287357 5.26181 4.610213 -6.227377 -7.8719864 4.236431 -4.599938 -0.38391244 -1.2425407 -4.3318825 -7.5239363 1.812923 2.2147377 -1.5182885 8.88344 4.6511717 5.0330524 -3.852079 -5.259701 1.4801769 -6.052732 -2.4943535 -8.166332 -2.5886116 12.232469 1.7270225 -10.90473 -3.3358233 0.92147183 5.227519 4.2899246 1.1452922 0.24998468 -5.8635483 3.3701205 7.5021334 -2.4828558 4.039667 -2.0465653 5.8028316 -9.240426 -1.6977544 4.9686 -0.52849907 -7.976697 3.8249707 3.6652746 2.5532339 9.577114 5.2857766 4.5056825 -5.65957 2.9092407 0.77773726 10.210764 0.9530669 0.5342709 3.8065493 2.1416087 -1.2771939 4.262273 7.106653 4.051447 4.68915 3.1624448 -1.3554136 3.8172626 6.222133 -0.87918806 3.3311553 -3.2689059 -5.861737 5.148918 2.0118413 -2.65139 -0.040841922 -1.4846139 -0.2956145 4.282329 -8.069477 -3.8958714 -0.18018235 -1.8016065 -6.940117 -1.029156 1.7865889 2.0937238 3.4530873 2.7597315 5.1019793 3.6397147 -3.6715484 -0.03407512 4.063982 2.9505002 -0.1285124 -2.9547737 -10.457763 -4.457774 -0.32184106 -6.131578 4.711103 -5.5418973 -4.5999756 1.3016188 4.5812745 -4.001345 -6.5963526 3.5554569 2.125815 -3.1299815 3.1691566 0.39544505 6.4181232 5.4087677 -2.7945235 2.3251371 1.0263169 -7.9040365 -0.4491173 -4.709894 2.0961971 -5.3106623 -5.909518 2.1249683 -2.5783737 3.1814923 -3.95666 0.67017186 0.40529925 -4.1057897 6.6109724 10.502526 -0.18625933 -1.556077 0.45726424 -1.231711 -5.193709 -9.269951 -2.8559625 -0.26642612 3.6181183 1.7331883 -5.948241 -10.887734 0.2783153 7.9345765 4.5166097 2.05665 -2.5515018 13.477655 1.7256659 -2.7783928 -10.514706 5.3786273 -1.4485545 2.6126168 6.3691053	Desoximetasone is dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammatory and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a primary alpha-hydroxy ketone.
1560034	1.7286546 3.1626046 1.7074761 -2.129196 -4.0487957 -6.678044 0.8831224 -0.665329 3.9138017 2.6833909 1.8191204 -1.43172 -3.3416045 2.46774 0.63992417 1.8891803 4.3013783 -2.241379 -7.0299525 4.30854 -2.078224 -7.968587 -4.292925 -1.0112222 -2.8739552 1.1397614 2.1498485 3.4480174 0.66436636 -2.1383848 0.21621242 -2.6508489 0.6580183 3.7992506 5.948024 0.5699282 -1.5151846 3.7948928 -0.9157776 1.5785043 -5.829587 2.5556898 3.5004969 0.18462203 -0.18261024 2.385827 0.16254473 1.3301283 -3.0467806 4.406944 4.0226436 -2.1398554 2.2156677 0.7133363 3.32569 3.160758 -0.9095417 5.3440313 -1.3311901 -0.31203866 3.7934566 -2.098382 -0.851844 4.930743 -2.8933232 -2.0042915 1.8681785 1.9245927 -0.6044264 -3.775993 0.46122903 1.357928 -4.7342663 0.012423798 1.2371744 -1.9840871 -3.667974 3.8937168 1.5192026 1.881354 -3.1141515 -4.6085906 -1.7167193 1.9924668 2.2505982 -2.5151258 1.4317942 0.16813786 2.160806 -0.34573916 1.3065019 -0.07697792 -1.5498968 1.4872378 -1.6106008 2.0202196 2.8759255 0.18632838 -2.839404 -2.6531324 3.3242223 -1.8872176 -4.9858637 -1.2659914 3.6972113 1.1462651 -2.7319872 -1.1350498 -0.42209685 2.7855363 -3.1128669 1.1179376 3.105719 0.34110364 7.0987053 -3.2550466 -0.43723696 1.3373961 3.6086867 1.9861902 1.7176011 0.19367507 -4.077043 -1.8369312 2.5236654 -4.927197 2.5252302 3.918898 -4.1904635 2.8543715 -0.80313885 1.9891741 -7.887738 3.1834528 7.921948 1.9155235 2.8153129 -1.3136836 6.7529545 4.8716373 -1.6140106 -0.19383284 -0.26866743 1.5081002 5.3197317 -3.5691655 -4.3172793 4.8354053 -1.2713444 1.0622061 0.72494066 2.7661774 -4.223984 -0.07138585 1.3786893 2.552075 6.5416822 2.7427619 4.172303 -2.1649613 -6.245389 -0.40582463 -2.7991347 0.36416942 -1.5405293 -2.7887118 9.121663 2.553302 -5.7395906 -1.4870229 1.7764565 3.6026201 3.3109565 -1.0034834 -0.47810686 1.1303873 4.4260154 4.950342 -0.08431947 1.070868 -2.4284647 -0.37480938 -5.5083685 1.9226842 0.47205663 -1.4261792 -0.65445864 -1.3467684 0.5021882 -0.21928468 3.9371827 3.622531 2.1896904 -0.5725162 -0.29391932 3.7996151 3.670926 0.79685813 0.9022342 0.5490781 0.07486834 1.1533103 2.333802 4.3816867 2.3112578 0.22778007 2.073982 -0.0043020397 2.1692584 4.354312 2.0773582 -0.34339476 -3.7111466 -1.1185998 1.4986296 1.1135279 -1.2196391 -1.7585591 1.1401439 -0.0004785508 0.3557307 -0.4605126 -1.4375964 3.5203316 -2.7341647 -3.5923436 -2.1008997 2.403443 0.67673457 0.7395035 1.7662251 1.1593785 0.25019905 0.9248909 -0.6738982 0.37991697 2.554173 -0.4760246 -3.3372326 -4.308254 -0.35980466 -0.2926961 -2.4218957 1.3528726 1.962902 -1.1662596 -1.1561269 1.2695632 -1.3729227 -1.6097326 3.0709887 0.50109076 -2.8257725 2.8519552 1.7176216 2.8366709 1.1250877 -3.5271997 0.022997268 1.0050648 -3.5378408 -2.0753021 -0.14066966 0.13659225 -0.67996675 -1.1577909 3.133559 0.34097928 3.851936 -1.4969215 1.0211015 1.4923129 -0.44022655 2.8075075 4.0898924 2.8905337 0.3073537 -1.7713159 -0.56320167 0.19487521 -1.3352498 -1.6906868 -0.57550025 -0.5324897 1.7301285 -4.3993773 -2.3834016 -1.6582508 3.3966024 1.1682754 3.1608262 -4.6524906 7.927947 -0.20902008 -1.4034674 -6.9248652 0.25521725 -2.1896613 4.3229127 2.8378205	(-)-quinate is a quinate that is the conjugate base of (-)-quinic acid. It has a role as a plant metabolite. It is a conjugate base of a (-)-quinic acid.
449	0.0029353723 -0.43546054 1.8303318 -0.87874657 -2.6586199 -1.7782906 1.2564213 1.8556675 -0.20168856 4.3068485 0.26803812 -1.2754529 0.040390402 0.60555977 0.23642358 -0.8748732 4.7364697 -0.66384673 -3.6863523 1.231317 -2.5075152 -2.53779 -0.26953113 -4.8870025 -2.2920856 0.5814049 1.532185 4.81277 -2.26649 -2.0722938 -1.1506234 -0.11070709 1.1242462 3.4379845 2.121702 2.245458 0.9142001 3.458331 -0.89188844 3.293364 -1.5882461 -0.60207266 0.91123974 -0.82694316 -2.730267 0.8975188 1.7301562 0.5393741 -0.53146565 2.6494179 0.9526716 0.7010925 2.577952 0.793468 1.3263756 2.1557817 0.48392585 0.24849384 0.1704253 -2.345899 1.340991 -3.9050982 2.1186202 3.5421488 -0.068897 -0.8749581 1.2925428 0.1631869 1.1459969 -0.3649492 0.3909605 1.5895864 -2.8424618 2.1849232 -0.24791801 -0.5622561 -1.0785946 2.0051014 0.8991277 -0.4412196 -1.0368454 -0.39139402 0.5191188 1.380687 1.4859579 -0.78984815 1.1214192 2.4341736 2.9144742 -0.36961907 -0.5490376 0.36961788 1.2977613 0.9728067 -0.07870774 0.5714986 0.6781894 0.7204657 0.57847834 1.1642749 1.2678944 1.3990612 -0.84018576 -0.4240193 -1.5585353 0.6210561 -1.4853297 3.1755135 1.6311827 3.2980866 -2.2008657 -0.29273346 -3.3001378 -3.1383014 -0.6135725 -0.561789 -0.65884846 1.5041254 0.349362 2.7777503 1.2195112 1.223987 -1.8100104 -1.128684 -0.97407526 -2.5419407 2.5386796 2.5941517 -1.487645 3.6161973 2.17196 -1.4333755 -2.8667555 1.4477396 2.4188037 0.7824807 0.48412067 1.7901616 5.945393 0.7193177 -4.3794684 0.33890277 1.1641521 3.0832608 4.188738 -5.7501984 -2.72615 3.1461508 -2.8361535 2.1808712 1.1298196 -2.756589 -3.4767876 2.4343941 -1.0679036 1.7822813 1.9385637 3.1335845 5.2627735 -0.20829004 -3.4058418 1.0322857 -2.244123 -2.559641 -1.0877905 -0.07041788 5.2564344 3.4968762 -2.1411119 0.6926762 2.147638 3.3344326 1.2386508 1.0302896 0.014698811 -1.4840224 5.0823693 4.1503344 -2.935331 -1.0969886 2.0773234 -2.3745813 -2.716219 1.0069528 1.6039293 0.43882382 -0.872879 0.8204577 0.20265734 0.8229201 2.9072287 2.667975 0.961869 0.1947597 1.4591894 3.5636363 1.8658427 -0.11519784 0.81430286 0.66941917 -2.453304 -1.0311991 1.984812 2.8670828 -1.4050261 -1.1058927 0.08092953 -0.6500309 0.9910207 0.80210245 1.6632115 1.3348223 0.08608085 -1.5016569 1.3895817 0.71643317 -3.05121 0.084955215 3.4929676 -0.11305459 -0.14118537 0.80696666 -1.9024266 2.6901348 -4.6386676 -1.77966 -1.7117573 3.265368 0.5896632 0.084864825 1.6067885 1.2369288 -0.7593404 -0.36405516 -0.79652137 0.6197996 2.7931828 -0.026738241 -2.301186 -1.4596705 0.17645825 0.28523967 -0.25350767 -0.80992186 1.9881929 0.4950242 0.26679558 -0.65008235 -2.4782233 -0.091918156 3.148256 2.6884058 0.49879965 1.7671624 -0.91668445 -1.2972167 1.8603333 -2.7595232 -1.6358491 0.10891861 -0.17693895 -0.96258783 -0.66604537 -1.4696307 0.6863277 -0.27207425 3.0083337 -1.162599 2.376125 -0.8928426 -0.92888176 0.23637098 1.8843479 1.9530395 3.5891745 1.5318744 -2.9147701 -0.8139442 -1.1365554 -1.035689 -3.7480962 0.24116877 -2.2805233 -2.040428 2.3217018 -2.2443135 -0.7151928 -1.3172944 3.5063677 2.3667967 3.8371167 -0.35513568 3.947466 -1.82086 -0.51380694 -4.5447702 0.48461685 2.881618 4.0467815 1.8648558	Mevalonic acid is a dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position. It has a role as a metabolite. It derives from a valeric acid. It is a conjugate acid of a mevalonate.
185971	-3.5724926 4.644867 -2.8790345 -2.1175349 -0.4395651 -7.998326 -6.9901633 0.4775195 -0.41301286 2.462328 5.409253 -6.898963 -0.39181274 14.693956 7.0538015 -0.07443702 8.008849 1.7027949 -14.244138 6.3925476 -4.7680974 -5.853756 0.9339483 -7.4054894 0.86449593 0.6122858 -1.6664478 11.340277 -2.8090293 -2.5078158 0.694268 -1.0783943 5.4426336 5.0685563 3.5208051 3.4823365 -0.0032784194 3.1925602 -1.5371013 -2.5841126 -1.6537063 1.8754551 0.20216909 -8.31446 2.0171585 -5.2809424 8.733898 -4.164157 2.8010378 7.643197 5.7381854 -2.5210156 5.341102 3.3792934 -1.4421905 2.5123441 -6.394103 -4.045886 -5.6411033 -1.998484 -3.6438062 -1.4117646 -2.228438 4.229758 -1.2702136 -1.8966717 -0.26105186 4.3947086 -2.724176 3.8637137 1.1962262 1.976932 -2.5823052 -0.90018666 -1.255152 -5.469915 -8.249673 12.041198 10.101605 10.410562 -0.11288569 -4.029043 -0.008619785 1.1514266 0.6448508 -2.0974464 0.8197627 -5.5511694 12.226845 -4.5865927 -2.2873023 -5.4529157 -1.2691665 0.30571795 1.7813836 3.781765 -0.347049 2.7799113 -4.965382 -0.595127 0.6777614 -9.39482 -9.277684 -1.9731554 7.9864197 2.3091264 -0.42003304 -5.766192 1.5764294 0.1781672 -4.3919616 -3.232328 -3.3851852 -3.1839826 10.707113 -7.063698 3.844422 -0.20338163 3.2380073 7.997334 4.3967547 1.6775146 -6.4036436 -0.96812 10.598973 -9.643721 8.4007 4.9117713 -4.895231 5.015555 4.9932156 1.5312046 -11.392219 2.5499966 13.3788 6.5072937 -1.3634336 -3.7267063 5.0621767 10.807581 -6.4931583 -2.1084146 -2.06158 5.19342 10.318627 -6.9310203 -3.586418 2.7252913 -9.900649 3.5338185 9.344235 -4.595035 -18.094658 4.092366 -4.101765 0.9789781 9.025516 1.3980532 1.2392199 -10.36966 -5.197222 1.1310486 -4.1559567 -3.6365821 7.610345 -4.2843757 13.672509 6.985305 -3.6797743 -4.6844954 -0.7248244 3.4936318 6.481531 -2.2119896 1.318473 -3.322646 3.438898 3.7445314 -5.310731 2.6018372 5.98652 -1.9787654 -8.319237 -4.325435 5.2743793 -5.723185 -6.8064623 4.4726744 -0.071308844 1.895731 5.872669 0.24634111 0.6421597 -0.27688286 -6.866408 -1.0002799 3.3892922 -3.4529724 -0.9805214 -0.18424109 4.90388 -10.236541 4.508003 4.821524 0.92113096 1.1595719 -1.6683341 -2.1008036 5.7538285 2.6794991 -1.0684118 8.18643 0.3772006 -1.0927533 4.474363 2.5020406 -0.42210603 5.0230403 -1.6317649 -4.5826597 3.702201 -10.197627 -4.4210067 -1.8928821 -7.8228655 -3.8196063 5.6179047 -3.5193655 2.2771907 -5.214218 4.822571 9.149204 2.7837665 -2.2981498 -3.7203002 0.17502993 -1.7326105 0.850284 0.041354142 -3.0668275 -0.13306594 -8.17256 -5.1091995 0.056734398 1.5635662 -2.1264088 4.2935414 -0.07845641 -1.0738038 0.62914395 2.345007 6.847129 3.8758724 1.7023867 -3.0725343 -1.4256663 4.5866895 -8.732171 1.2102848 -6.2013245 -3.1231258 -5.4396625 -8.282341 3.5289 -9.05943 -0.5989176 -0.47068936 1.0934668 2.720463 5.6818004 3.485937 -3.8661695 -0.41549212 11.487823 10.991811 -4.218333 4.499594 4.6521173 1.1785719 -2.6660218 -12.90517 -8.841522 -7.8669553 8.010607 6.537165 -8.614565 3.101724 -0.40787584 10.121377 1.4956167 -0.15850177 -0.3902912 10.800172 -2.6999984 1.4205822 -6.714322 2.7391577 -2.2570267 3.114809 6.8377733	Dioncopeltine A is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has a role as an antimalarial and a metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.
90657417	-1.1181177 1.4673876 0.11101538 -1.7787585 1.4331498 -4.5334845 0.5060667 1.5027475 -4.058577 3.7504747 1.8056577 -5.188927 1.0144503 -0.43567657 1.2625647 -0.9397385 0.0028750896 -0.72547734 -6.0038834 2.478688 -4.8663535 -3.4242437 -2.157672 -7.336124 -1.3636949 5.6624007 0.291905 5.1465683 -1.7393036 -5.1240916 -1.621431 -1.0652863 -0.550638 5.7809815 4.0893087 2.6267643 -4.8787293 6.679679 0.7792002 5.427732 -1.4198835 -3.773778 -0.53198594 0.7419201 -4.4761643 0.8556271 0.18370631 0.5346841 -1.2411534 3.6630278 2.5663133 0.25030547 2.722402 3.425445 4.734453 -1.3285257 1.5638839 1.1339232 -0.23950307 -1.8621992 -2.844815 -5.1740804 3.0123281 7.0556116 -1.3488519 0.7235753 0.5620947 0.3011154 -0.8665853 -0.2794348 1.0661994 1.4803573 -4.507904 1.4449759 -2.0085866 -1.5048096 -1.412476 -0.23901498 1.0235027 0.26218832 -3.8785474 0.2551146 -1.0994624 3.9893239 1.9528934 -1.9444724 0.4770224 3.0110254 3.4709082 -0.07192738 0.5409348 2.8742976 1.1130513 1.4996791 -0.9966095 -0.20585468 -1.1448052 -1.5294105 2.123938 2.244777 1.9175507 1.8329978 -1.8438654 -0.49180976 -1.8136309 0.61730456 -1.0493772 2.7539208 -0.118255414 5.441492 -3.2022922 -0.03949242 -4.9296947 -0.92641675 -1.6780238 -1.9651418 0.51268005 2.837972 2.3055282 4.922169 3.2932673 2.7902942 -2.5977378 -1.2403376 1.4166746 -5.2070956 5.812136 4.184376 -1.6220872 2.302938 6.1877637 -1.7283497 -3.9485455 4.4763026 2.9003341 -0.34008205 0.05640637 0.41868412 7.640714 -0.40525317 -3.8767102 0.18891191 1.1155183 3.984121 5.809629 -5.5246506 -1.3998235 3.9113116 -4.059566 1.0922688 -0.14059639 -1.1016098 -4.132502 2.5614176 -1.527823 -1.0589699 3.6042404 3.1896155 5.745676 -1.1902959 -5.7298794 1.6114706 -2.926135 -3.5975895 1.907627 -1.3051466 4.94963 6.0262723 -2.4678593 2.2420783 -0.14113098 2.9384918 0.12540294 1.8291535 -0.009837457 -2.646153 8.0251875 4.1803994 -6.756665 -6.119982 2.7940376 -1.302027 -3.2292593 0.6319048 4.4594293 2.0495133 -3.6364834 0.16959748 2.9589078 3.323517 4.1465836 5.509999 0.16054523 -1.9699545 -1.2159455 1.2379119 1.1070595 2.0601203 2.4646883 -0.8230229 -3.0675344 -1.9602604 1.9108173 2.6777742 -0.9081824 -3.3939867 1.8638612 0.9356568 0.90661556 0.881152 -1.4013312 2.1733944 2.7320647 -2.3815515 4.2068696 0.8505132 -4.969367 0.4370751 4.053187 -1.5608689 -1.8777622 1.9104782 -2.4089174 3.4778984 -9.230054 -0.10599615 -1.5661129 1.2019422 -2.320728 2.7164998 1.3351463 2.336981 -4.2231717 -2.074354 1.0566506 1.7297205 3.3196187 -0.5656206 -0.87894624 0.2633906 0.0032057613 1.5311004 1.6327142 -1.1027951 0.049296714 -1.5178279 2.0748355 -2.3018441 -3.4635491 1.5095228 4.061504 -0.3338979 -1.2551273 3.9303699 -0.5616315 -1.0704864 4.297647 -4.739735 -1.5832804 0.011743866 1.9808333 -3.1193938 -1.7007674 -3.1139846 1.8700147 1.5766492 5.162279 -1.8137428 5.810158 -0.8238687 -2.1241863 -1.2145497 3.1268716 3.2696373 4.0633717 1.7241757 -1.9372263 -2.204914 0.9017941 -4.230688 -3.629972 -1.9156482 -1.0430121 0.20128372 4.3834176 1.0740842 1.5200759 -0.0909096 3.2688391 2.2715678 5.979536 -0.24340524 2.278635 -2.0427966 -0.42891264 -3.8908875 1.7339393 1.4969256 5.3618193 0.5742281	N,N-dihydroxy-L-trihomomethionine is an N,N-dihydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxytrihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-trihomomethioninate.
25202387	-1.110328 1.861083 -5.102435 -8.839098 -8.776901 -6.109657 -4.2407517 2.556752 -1.1031145 6.399856 7.035353 -9.334018 3.8565643 7.604867 3.9029648 -6.0071535 4.9810944 -3.136611 -15.202527 -5.1971436 1.6116527 -9.635585 -4.374903 -7.1960664 -2.6379962 -6.1186247 3.0862286 16.17282 -3.867069 -6.389432 -0.8785483 -3.5923173 -0.54608905 1.2633893 7.9414306 5.79141 -2.1178758 4.4189205 0.66746616 -0.61935306 4.9165454 -1.5433877 -0.9367946 -11.661333 -5.5416555 0.091236584 1.7826371 -0.03769352 0.6364047 7.7072926 9.03487 -4.304788 5.8725553 10.617246 2.3179028 0.25087333 -4.7834597 -5.1352277 -2.573821 -6.839557 3.528462 -5.8745255 -0.6493462 9.225494 -7.103714 4.0464373 7.9179463 1.8394597 2.4470074 4.229971 5.2901173 2.459047 -12.2097025 -0.48226637 -3.0858846 -1.831428 -8.277747 6.6407886 7.1571884 2.9321768 -4.7772503 -1.238643 -4.7840633 6.752736 3.69234 -2.403028 1.5811911 -4.504895 7.7219243 -2.4496262 -3.1878266 0.9138799 4.9142723 -0.90711284 -1.9136206 3.9416282 5.2413173 1.7924104 -1.2223397 -1.9114392 4.3014307 -7.1564302 -10.121556 -3.937195 -0.44936785 2.260223 -0.4547363 -1.4109313 1.0620238 1.5372918 -2.7922149 -0.88422567 -10.981668 -3.500902 1.4222599 -3.4595263 -0.02306372 2.946626 4.3264275 13.0707245 5.4612894 0.32226303 5.8815103 3.7137332 1.8326852 -12.396056 9.160357 7.800053 -1.6333568 5.4488206 8.735181 -1.8093503 -13.074696 5.099682 11.943427 1.056282 -0.96101385 3.6126935 18.570442 11.462092 -8.393369 -3.499232 -7.11138 6.4207697 7.2536216 -18.825937 -3.2268438 1.4250684 -10.933345 -0.59646773 -2.9977634 -1.7940851 -20.601646 7.548564 4.139403 -4.0434804 6.7378173 9.832167 8.82354 -7.3297987 -9.718456 4.6010213 -0.05855385 -9.64026 3.2772443 -3.2513518 5.08312 8.808278 -7.829919 -1.7045841 1.8110595 12.531197 2.1401682 2.770008 -7.2052774 -3.9852288 10.565539 10.200268 -5.2428846 -4.4571404 1.0391014 -1.7567626 -10.302952 -3.8195674 4.9929156 -0.9515466 -10.331229 7.333951 1.0160929 2.825129 3.553339 10.947541 3.1957722 -1.5548753 0.115341336 -0.5685341 11.021538 -0.34584185 2.0625505 4.825852 -0.78181094 -4.391481 2.0826602 7.753515 -2.0812716 -1.2553021 6.2818694 -6.234699 4.7152057 0.94270486 -3.945398 4.672679 0.57956064 -7.3624144 5.1554165 -0.22093709 3.0459125 1.7968504 4.218539 1.4311075 0.32801166 3.9637 -5.574301 4.3730693 -11.0100765 4.1361537 0.92376375 0.21070963 -0.26496452 0.41800532 4.364143 4.217858 -2.047986 -6.9344144 4.1817694 -0.13152105 -0.17598408 -5.84427 -3.857162 -8.29657 -1.5833424 3.1520061 -1.9921806 -2.7983224 -1.3005846 0.060388193 0.57950276 2.4652317 -4.240189 1.8342092 3.248953 1.9578314 -0.92645204 2.2866256 -0.23827739 -3.2988622 3.8494627 -3.257887 2.0369077 -3.3672411 -0.55771315 -12.135897 -5.5161996 0.8879709 -2.5663846 8.887094 3.5866349 6.614867 2.9422233 -1.3639646 -0.36761916 -5.4694853 2.1929357 12.3517 2.4213128 1.7818657 1.930975 8.258459 2.2719378 -2.9224653 -15.617605 6.941617 -6.9684052 1.7908325 5.9290743 -4.0825267 -1.1942474 2.7841582 10.771665 4.8874407 8.5165 4.202591 8.2313595 0.076493405 -2.3691685 -10.601451 3.0287387 2.813786 3.1040096 5.9652596	Lupulone(1-) is a beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lupulone.
21627639	-3.1342833 3.7233276 0.58669895 -3.666963 -3.4794817 -8.899214 -5.314229 -0.47459906 -0.18668547 1.9897654 7.4587617 -5.1149855 1.8241388 5.399209 2.8254287 -1.4041541 2.244953 0.29810357 -10.241946 4.2221417 -0.64561844 -2.7886438 1.1101415 -5.61697 -2.2822824 -2.9469051 -0.62943816 9.31489 -1.590519 -4.100417 2.138682 -3.7596555 0.6645871 3.6134958 2.0677478 3.9853475 0.06352748 4.090985 2.2165718 0.13491046 -0.6514888 5.583637 -1.9166396 -7.311098 -0.322189 -5.2528024 3.3416321 -2.0202456 0.6847064 5.0587616 7.5525045 -1.7760141 2.8077595 3.684979 3.001258 -0.8340691 -1.363435 -3.197863 -3.4375648 -1.8599796 -2.5133574 -2.3411975 -1.0167034 5.6131706 -2.5535605 0.63956726 3.852125 -1.5505782 2.9648306 3.1436336 1.3808154 2.8214006 -4.401452 2.9848485 -3.1471877 -1.5067669 -8.858948 5.758238 4.5851264 6.7651024 -3.6880414 -3.8492503 -1.6681452 1.7004315 2.7642496 -3.2651176 -0.6184374 -0.9216153 9.247032 -1.5663911 -2.7448313 -2.519408 1.357051 2.8487296 1.0872425 1.4647762 4.7958403 -0.7833499 -0.61359787 -1.9731889 1.7183383 -3.8177075 -4.818201 -3.7288947 -1.5981272 1.2245609 -1.1232146 -7.129271 0.63480103 4.1127467 -1.5900977 -3.7780385 -6.5419674 -0.5266012 5.8166857 -0.7649313 1.4536742 3.409597 1.3815123 3.0341833 2.596902 -0.29304284 -0.56526124 -1.1283498 4.440131 -9.111432 7.695528 7.1921225 -1.7954068 4.284657 4.484999 1.3571084 -9.141304 4.8169026 7.14978 3.2919054 -1.7637508 0.8149692 7.509546 5.96018 -4.2636623 -2.1059465 -4.0473413 2.082843 8.690445 -11.532437 -0.93193305 2.7742577 -4.005442 1.993004 3.6810625 -0.808641 -10.108272 2.982067 1.1103494 2.8893008 5.4646516 1.9419148 6.3449454 -5.795582 -8.303992 0.19131264 -1.3815101 -4.770211 4.8869467 -3.8727849 9.287309 7.1435146 -7.555174 0.3222038 3.698252 4.7817273 3.158764 2.0061362 0.8972743 -2.9445968 7.299322 6.890985 -5.92713 -4.6286592 3.8892868 -0.32964578 -6.6315002 -0.29265326 2.5438266 -0.23559478 -6.4747267 4.074651 0.79131436 2.2186718 3.2016037 2.133706 3.0178764 -1.4443475 -1.308701 -1.3899279 5.525907 -0.31587234 0.74011093 0.51013756 -2.184594 -2.9016745 2.1192281 5.4170365 0.86783683 0.0857353 0.8964003 1.308764 4.171659 4.0329504 -2.158439 0.77634895 0.26285762 -2.9372447 2.3106978 3.003024 -2.3253944 2.2698085 4.393863 0.910768 2.4209387 -0.57983863 -6.4582124 2.0726721 -7.2193246 0.92547274 2.5430179 2.0854087 -1.5285121 0.6469093 3.6151166 8.058516 -2.4965162 -4.614281 1.168288 2.3893936 0.903697 -0.39386204 -3.7715394 -1.9100946 0.99257153 1.161695 -0.4692039 -1.543807 0.19832207 -2.3761964 2.2209065 0.83565927 -3.3643892 1.1107659 1.4875563 3.3766537 3.0786352 -0.23592488 -2.6554942 -0.5340861 0.5530801 -3.2779653 1.6074446 -1.745044 -0.5742929 -4.4915257 -1.9375526 0.25818184 -2.4722345 0.8717878 -2.949186 2.3554394 1.205374 -0.41387618 0.49737018 -3.9436526 2.1556754 6.8868647 7.5450745 -1.0957776 0.48952597 1.1132681 2.0514212 0.933866 -7.8310404 -2.3009527 -4.9199 4.0533195 4.712194 -1.5396088 4.3632655 -1.5501685 4.164093 -0.5647037 5.3076324 1.7163324 7.5850005 -5.3315854 2.2220385 -6.7072606 -1.3962251 -1.4742819 2.884017 6.1231637	2,3-diacetoxypropioveratrone is an aromatic ketone that is propiophenone substituted by acetoxy groups at positions 1 and 2 and methoxy groups at positions 3' and 4' respectively. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a propiophenone.
5281947	-3.2595577 2.546527 -3.0291972 -3.548511 -1.9145745 -7.8118596 -6.1561017 2.459314 -0.86117864 2.2056737 8.539247 -8.162976 0.8251462 13.864878 8.0703745 -1.8493098 6.6673846 -1.2356501 -14.232674 3.48695 -3.0421803 -5.56176 -0.57513654 -6.853272 0.4856007 -3.2872937 -0.4267479 11.239395 -2.7960742 -2.6379178 -1.1702263 -0.626853 4.7066326 2.4522653 2.6757593 5.6801906 1.4155772 2.0860908 1.8198941 -3.187442 1.0386131 1.6648468 -1.0180562 -8.798512 0.6843735 -2.6856236 8.384514 -5.0030465 3.052132 7.792985 7.4594054 -1.5927925 4.60674 6.9655 -0.7297613 1.5842059 -6.519436 -5.871178 -5.1624117 -3.2888327 -0.76026654 -2.835887 -1.5420185 4.817705 -1.8912156 0.60527384 1.467396 1.2370918 0.48408744 5.279181 3.8143954 -1.001158 -4.143993 1.2311954 -2.568043 -3.7069485 -7.26095 11.615764 8.322559 6.441061 -0.9048708 -4.639898 -0.0318065 0.48526096 0.81359327 -1.1142316 -0.13130993 -4.780167 10.706257 -2.96589 -2.3977003 -6.7701964 2.693309 -0.25176466 2.2455435 1.9402876 2.5215242 0.14271297 -3.7684722 -0.8083894 -0.054389294 -7.755174 -8.390836 -3.6550763 4.049302 3.49102 0.74662536 -4.580767 4.052394 -1.7169785 -4.501059 -1.9592897 -6.693232 -1.5168544 6.4381247 -6.2320943 0.5544249 -0.34653226 4.1203666 9.415917 5.326617 1.0699652 -2.5254753 -1.3786324 8.45087 -9.802113 6.028525 5.742394 -5.2795925 3.310711 4.9922724 1.4988066 -10.977804 3.3445256 12.352856 5.261614 -3.137772 -3.3783982 6.4804645 10.488966 -5.577499 -2.5104692 -3.7574592 7.3918014 11.867748 -11.144733 -0.994229 0.27035582 -8.557357 0.8986743 7.3836513 -4.153203 -17.800804 4.921745 -2.7585306 2.1865163 6.599053 3.0152016 3.3369496 -10.099124 -5.9747787 1.8512855 -2.17923 -6.220928 9.600201 -3.033905 10.91405 7.200283 -3.4725235 -3.6732085 1.5978087 4.784663 6.502394 -0.8885945 0.59812784 -2.5329342 6.885046 2.8297074 -5.8522286 0.9553802 5.475977 -1.7760243 -9.624193 -3.901157 5.04096 -1.6510955 -7.7586527 4.671497 -0.0760049 0.9375651 5.022998 0.6878498 1.9349678 -0.7617797 -5.62116 -0.72394556 5.0703654 -2.5316753 -1.7702734 -0.76092404 1.6805025 -8.606513 2.8827343 3.8885186 -1.484577 -0.3154129 0.15535021 -3.757161 5.3397403 1.6339673 -4.3671703 7.4142346 0.5772203 -1.577635 5.0337887 1.1705915 -0.17944756 4.9592853 -0.50579673 -3.7327173 1.8137088 -6.507134 -6.1519284 -0.6475333 -8.449042 -0.4561528 8.240347 -2.7166538 2.719053 -5.166789 4.3825655 9.124794 2.5456712 -3.015288 -2.9909155 -0.9192436 -2.9110606 -1.2172678 -1.7073331 -4.354706 0.45038417 -5.0113316 -5.0631447 -1.2118199 1.1377212 -0.45780197 4.387781 -0.5776694 -4.001689 3.1360927 0.5451829 6.0349803 4.9362493 -0.25647092 -3.8840816 -2.034158 3.8329356 -8.103573 1.9789644 -6.7359324 -1.7047575 -6.9918566 -7.0972757 5.0721846 -7.9926248 1.8148915 -0.71407795 2.4388099 1.5263871 5.740297 4.190513 -4.5095625 1.1770489 12.381497 9.780581 -1.2616011 4.766771 6.40076 3.6403816 -1.59904 -12.703258 -4.537405 -8.648413 6.6581078 6.260698 -5.884978 4.543456 0.44121754 9.270549 2.8227763 2.7070196 1.9079419 8.85508 -2.0139012 2.1567895 -5.4083877 1.7333872 -0.61025536 2.2499657 4.689763	3-O-methyl-8-prenylgalangin is a 7-hydroxyflavonol that is 3-O-methylgalangin substituted by a prenyl group at position 8. It is a 7-hydroxyflavonol, a dihydroxyflavone and a monomethoxyflavone. It derives from a galangin.
71296209	6.2255936 9.880781 4.6972585 -11.356187 3.1155949 -10.146057 -5.113325 11.039747 -6.83611 5.7986035 11.5100355 -12.458161 1.615982 -5.792825 -3.5568156 -8.099029 -2.069395 9.493324 -15.295499 -0.75105286 -10.57929 -6.1818247 -0.395948 -19.419083 -5.769731 10.944262 -0.19444346 12.932859 -10.699597 -9.693313 0.6509324 -8.54846 -2.5429738 9.1445465 11.615433 8.995083 -7.252931 22.750954 -3.029479 11.13597 -6.589163 -12.5453415 -1.8527392 -6.799864 -16.748684 0.2073709 -2.5490398 5.2190475 -2.344584 8.942072 14.803095 5.176317 9.837906 9.341255 9.925458 -11.968306 2.9353836 -3.9978976 -2.391038 -5.0911064 -2.4224038 -17.568275 2.181631 20.011833 9.847876 2.0856175 0.25933486 -2.9799838 8.522296 -2.3031912 -0.9358276 -1.09921 -9.683673 9.800206 -4.1996083 0.44992244 -4.866193 9.504301 2.3785071 3.280763 -10.40495 -4.7953763 -0.6957326 9.116578 3.188228 -0.18368438 8.4004545 7.909715 19.893888 -9.61403 3.901419 10.113181 8.912854 -2.198268 -0.82768166 -0.7616098 7.416252 -1.7872481 10.913798 11.167918 10.419674 8.06099 -8.399632 -1.674002 -17.068224 6.2169695 3.6631687 -0.6023698 6.0086794 16.206774 -8.079335 6.894168 -12.700137 -1.5879782 4.351773 1.4709102 -3.1825361 3.8348823 10.812044 12.870207 20.093061 4.58709 -14.664773 -1.7675029 7.1030054 -24.289679 13.788139 18.722393 4.5569806 11.925211 18.441118 -10.055444 -7.901697 8.928169 13.265326 -2.4410129 9.313498 5.390358 22.290964 0.8314819 -10.1115265 1.0754036 -1.5255237 7.9077983 19.396597 -25.002407 -6.487955 19.734383 -13.066811 3.298723 6.982818 1.83131 -12.259331 2.18522 -8.0322695 7.0304456 11.491327 18.90482 24.810005 -1.8318355 -17.313656 3.9966958 -11.207585 -12.566164 12.145766 -0.5717272 11.814295 14.659875 -11.472744 12.135214 9.555257 15.55165 -2.0565867 1.101253 -4.814941 -2.5392165 23.653105 9.112423 -16.281958 -20.96297 1.8720402 2.8231866 -8.465303 1.9547719 10.369835 6.698787 -2.520745 2.0334194 8.925352 13.8091135 3.6251435 22.903404 -3.135761 -0.42538434 -3.0022125 0.3321736 3.507108 11.13915 5.2532263 2.4135644 -14.866887 -2.8451998 7.0827794 8.663094 3.7536013 -9.95943 2.0557928 2.24432 1.6475279 4.8620567 -8.105605 -2.8953855 7.7413435 -14.110462 -1.1005855 -1.0030068 -10.639493 -2.23671 17.764172 -3.8750477 -6.634614 8.522955 -10.058348 8.863271 -29.190327 1.9708134 -7.469006 1.0046813 -11.36166 10.18133 0.9897791 5.706874 -9.509053 -9.101703 2.2888558 1.4971876 21.210987 -0.9811568 -6.9987473 1.5737506 0.2085709 -3.8120527 5.7024975 -5.633601 7.3492885 4.3717113 4.3132796 -2.8082972 -4.5444126 11.348789 9.662178 -2.2252688 -2.0997405 0.595948 2.709444 -3.5635414 9.009887 -13.644529 -9.948387 -6.59192 4.017327 -8.90615 0.9457906 -8.037401 11.452302 -1.6357086 -1.152852 -10.299159 12.148092 -6.4317555 -7.939339 -4.6686974 5.674606 2.7503548 4.3517632 19.336285 -6.348714 -11.410013 11.595752 -4.854608 -5.7364674 -3.9899077 -7.2346396 -4.2041187 14.441267 5.5503855 4.2318482 -4.75877 9.334704 7.386053 15.9529915 4.8351684 10.79018 -1.7156417 7.4651666 -12.272385 6.698934 0.1050746 7.577112 10.302178	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate.
25200496	1.3539459 2.5146203 -1.1455171 -3.0602522 1.1647216 -4.708023 -3.4806032 2.0804558 -2.8541229 3.505129 2.4995713 -4.534588 0.18974122 -2.7657154 -0.95858717 -4.566433 -0.56506836 -1.4965683 -4.408265 0.6152701 -2.1883721 -1.690772 -3.0570407 -1.8832757 -0.41448915 2.1687145 0.43697697 1.673492 -1.3122848 -3.840336 -1.158078 -1.899546 -0.3316894 2.9170642 2.3958282 -1.0302584 -2.4311564 2.4702337 1.5393327 3.259076 -3.2108824 -1.2998673 -0.8156817 -0.23754533 -4.1492057 0.51125586 -1.3216053 0.14283726 -2.909692 1.7985889 2.234459 -0.31580472 1.7687297 2.058275 1.9274409 0.2439681 0.7555578 -1.5171903 -2.8551033 -1.5752088 2.2643545 -1.3995138 1.6296257 0.53632057 -1.5637673 2.2186525 2.0615516 1.1849571 -0.28225654 0.20410839 2.2905717 1.9960347 -4.7895074 -1.1438835 -2.7980542 -1.0031699 -0.61752355 -1.090131 -0.08637467 3.663167 -2.0248365 -2.872353 -4.013548 2.8761036 0.9694461 -1.0820583 0.19305621 2.4120603 0.50687605 1.3372202 -1.2652092 1.8204645 -1.6142002 0.7606382 -1.8647724 -0.02255416 0.21261153 -1.2532068 -0.36566368 0.26984757 2.5694346 0.095238745 -2.4572515 -0.92462146 -0.5547146 -1.0907388 1.690881 -1.6033931 0.14855585 1.311366 -1.8620138 0.58990055 -1.833472 1.4610691 3.130021 -0.8685761 3.5000768 -0.5787132 0.894136 2.3521323 3.3752043 -1.9714336 -1.3275652 0.41026223 -1.3963532 -2.774888 3.1211064 3.0426064 1.401601 0.500259 4.172723 -1.0158193 -0.06930909 2.2729435 1.1106259 -0.7541798 0.34035182 0.50613993 5.6819825 -0.0076124966 0.057335198 -1.6162302 1.3679101 1.6523404 2.7351127 -2.9264805 -0.40798694 3.299202 -3.1731806 0.5053284 0.9240391 1.428781 -1.8376207 -1.3193307 0.13322267 0.2809795 4.019841 2.2280765 2.9811008 -0.4950537 -4.148542 -0.0028176904 0.059396014 -2.8500803 2.455477 -3.1020808 3.2021952 1.7950509 -2.2110057 0.07892214 -1.1889558 1.5499822 0.72087145 0.9015858 0.79484254 -1.8452996 2.4329526 2.0283532 -1.6174531 -5.6828446 1.9575726 -0.15458229 -1.4798738 -0.81051826 1.9981362 -0.010619946 -1.5983828 -0.26488295 2.7093563 2.9837806 5.0346193 4.540064 -0.9772442 0.6908704 -4.297441 1.0836736 1.8001388 1.5713339 1.5176811 -0.8480151 -3.1528668 -1.9156073 0.9770379 3.4963665 -1.2554786 -1.7411189 1.7654111 3.2859945 2.1463726 3.1308057 -1.2953337 1.3474247 -0.007940851 -1.836592 1.651495 -0.031652547 -2.0003276 -0.9199227 1.8650353 0.6414516 0.4160473 -1.3433627 -2.0343258 2.1985226 -3.6873753 0.17497441 -1.1498089 -1.9222934 -3.6518457 1.4435152 -2.1328878 -0.0013841093 -3.7659717 -0.7256403 2.1476579 2.4296088 4.280925 -1.6954873 1.5645952 0.081013225 2.13558 2.2475922 -0.8349887 -0.038261555 -0.14573473 -2.3681028 0.3412651 1.0957518 -0.014919996 1.1000732 3.2092235 -0.8333725 -1.69462 3.6456301 1.2053726 3.0299892 1.8241808 -3.0177188 0.20175716 -1.7585232 1.9129825 -2.659531 0.56732905 -0.9000273 2.6008325 1.3810649 -0.17194273 2.5395882 2.3161151 -0.39275745 -3.4288032 1.4896495 3.8415387 1.0527898 0.49208856 0.2707957 1.8918216 0.080944836 -0.74289066 0.10212779 0.5506736 -2.0641556 -0.27646005 -2.541276 3.2172132 -1.2410457 0.79251486 -0.9148653 0.25525054 -1.901015 5.0663686 -0.41072214 0.9402862 -0.9272273 -0.5291283 -3.4951162 0.21239345 1.205525 2.9698763 2.2559035	3-guanidinopropanoic acid zwitterion is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is a tautomer of a 3-guanidinopropanoic acid.
5748355	0.7846771 1.7888218 -0.5827536 0.010305852 -2.2241428 -0.201576 0.38407096 0.63275373 0.08694513 0.72711563 2.528063 -0.7998389 0.8670231 -0.48288473 0.86228186 -1.0711555 -1.1747658 -0.91691726 -1.390157 1.5603868 -2.243196 -1.3800093 -0.8999791 -0.7210424 -2.6693974 -0.19120511 -0.9345496 0.61373174 0.1087984 -2.2335346 -1.6960326 -0.86465853 0.5704613 1.0701705 1.3166701 0.38354123 0.031995624 0.6089241 1.6876816 0.3114458 -1.2993698 -0.94438636 0.39614385 -0.09250457 -0.52741635 0.95722854 2.1701207 -1.2010705 -1.7274171 -0.5163784 2.3225317 -0.8416705 0.38232124 1.1321113 1.3925133 0.35847163 0.28988278 -0.91170937 -1.2186255 0.45214933 0.6908714 0.3683271 0.11423867 0.42616922 -0.57913774 1.5299923 1.578805 0.73562986 0.25162917 -0.441216 -0.27140963 -0.1802305 -0.18639708 -0.022031888 -0.690569 -0.69141006 -0.6334886 1.0390717 1.5524166 -0.07450652 -0.84394276 -1.6083969 -0.4982426 1.1126438 0.7969337 -1.5218596 -0.53961015 -0.6677541 1.1080179 0.4696299 -0.14846204 -0.6058562 0.20339654 -0.08238236 -0.6518189 0.7389621 2.2422273 -1.814935 -0.520928 -0.041958727 0.42580158 0.15291774 0.0012257267 -0.38051468 -0.8194362 -0.5082316 0.8815438 -0.9176571 0.50597125 0.36626855 -1.6049953 0.3336261 -0.23213604 0.33753052 -0.8831836 0.7561685 -1.938368 -0.76322925 0.6100049 0.8806695 -0.13578174 -0.19382189 -1.1828022 -1.4321829 0.21636789 -0.6887574 0.9262457 1.5856608 -0.027215898 0.07758372 -0.009872526 -2.6945107 -1.7823232 0.78881353 -0.631135 0.31434283 1.4388587 -2.1950598 1.8513602 0.0013455153 1.562885 1.0681012 -0.4303841 1.1125442 2.385257 -0.3950154 -1.1137186 3.121852 0.53181684 -0.12303655 0.53488886 -0.74951524 -0.49778908 -0.819565 0.108888134 0.71494144 0.7783537 0.6625443 -0.95998216 -0.056876987 -0.6304435 0.23011756 -1.2461916 1.4125786 -0.18710098 -2.3425937 2.32869 1.9725586 -2.2933347 -0.19803457 0.95016026 0.66179585 0.24558792 -0.5157975 1.7401048 -0.20129661 2.4538617 1.09912 -0.054363668 0.18151104 0.0038533956 -0.020738494 -1.2254041 -0.3629918 -1.1027733 1.3770409 -2.3703446 1.7818596 0.2117509 0.16725414 1.3531121 2.571269 -0.21777986 -0.8461919 -0.98718596 -0.10040914 1.2066127 -0.16389747 0.51886135 0.21629372 -1.0230503 -0.7671041 2.0750036 1.3831003 0.054911733 -0.7648663 0.089963764 -1.0623846 -0.26539275 1.5948884 -0.5301187 1.1145638 0.39213908 0.7977425 1.8445055 -0.677593 -0.5299455 1.1161292 -0.2032237 1.9874946 1.6453887 -1.3332008 -0.14581776 -0.6660849 -1.154088 -0.42334336 2.0469742 -2.2491765 0.4703523 -0.6338354 0.7791551 2.3345988 0.91423213 0.83391124 1.0154194 0.013992503 -1.7873464 1.7320163 1.0151923 0.5604466 1.2429808 -2.5096517 -1.5531234 1.0539396 -0.6091108 -0.51119816 2.2717767 0.06462243 -2.485534 -0.11658272 -0.2398522 1.0248425 3.463989 -0.01680693 -1.0060515 -0.24581377 0.63192415 -1.3795968 0.022160187 -2.2557502 0.48620355 0.54121923 -0.5330408 0.5007774 -0.41702074 -1.0361314 0.12634827 -0.07934764 2.0830112 0.47925937 -0.594104 0.77441907 1.645142 1.6592735 2.089933 -2.0896995 1.8771114 0.42317116 0.85367656 -1.1686355 -0.99990076 -0.63629544 -1.4865153 0.89161813 2.2695572 -1.1342825 -1.0762697 0.4765362 -0.1456897 0.72981644 2.3179317 0.19200034 0.40054455 -1.8040123 2.5693514 0.5098215 0.11759841 0.023264658 0.24325961 -0.42180836	Aci-nitroethane(1-) is a nitrogen oxoanion arising from deprotonation of the hydroxy group of nitroethane. It is a conjugate base of an aci-nitroethane.
598	-0.9338228 -0.061195776 -0.07366934 0.057693534 1.1798502 -4.480633 0.3986946 1.6621509 -0.543699 2.2132757 2.4035575 -2.694612 -1.237265 0.42985928 1.3318937 -2.5794926 -0.8781176 -0.5122444 -3.2004366 2.7597597 -4.138423 -1.372136 -2.3317225 -2.8664265 -0.18576334 1.3081284 0.5828975 1.5736586 -2.7864983 -0.9751618 -1.9520364 -0.2850866 -0.48330414 3.4040694 1.0477493 1.532851 -1.1504589 3.870877 -1.3490928 0.48581955 -0.8797751 -1.3026385 0.7820734 1.9837135 -3.10092 0.6469951 1.1559035 0.09128757 -1.577664 2.8296833 0.00940869 1.7226708 1.5691046 1.7840272 -0.31958684 1.1654314 -1.666596 1.3041865 -0.8691975 -1.8375603 1.2309488 -0.26458383 1.3628684 0.5886425 -2.4176466 0.48530257 -0.05901784 0.046055004 0.7409952 0.24438146 1.3493785 -0.11546096 -1.061504 -0.23336783 -0.76153976 -2.0898163 -1.824863 2.096736 1.4123976 2.1964557 0.7752519 -1.4590353 -1.645922 1.9718783 0.4709803 -0.77234036 -1.4479126 1.8826709 1.4700603 0.8998839 0.049177453 0.6123976 -2.022965 1.2742854 -0.2614315 0.12680969 2.1087694 -1.7219137 -0.19918446 2.131066 -1.4968202 2.056844 -2.1320634 1.4044545 -0.5009609 -0.17537543 -0.6137107 0.02477733 1.1212784 1.7665087 -3.6749704 0.5165345 -0.4916538 -1.1896515 0.40310428 -0.38950956 1.1527746 0.9705242 -1.2603108 4.6403637 2.7742324 0.6296196 -2.685367 -1.7878402 0.8307303 -1.5483565 3.0832598 -0.39268658 0.47039366 1.6495873 2.5824661 -1.5787481 -0.5055005 2.3149943 1.2202991 -1.044811 2.2966094 -0.90730375 2.9484546 0.87792456 -3.2689838 0.23195195 1.9250299 0.79867536 4.2029967 -1.0775175 -2.737928 2.9665983 -1.2690976 0.5732851 1.6752402 -1.5636157 1.0597177 -0.8183412 -0.7645292 0.47252893 2.1242404 0.4426493 2.6719632 0.28246206 -0.73777735 -0.49287516 -2.8475728 0.5530267 1.1261601 -1.0813421 1.7544596 0.28008294 -1.5762624 -0.14318684 2.003364 1.0552759 1.1193504 -0.4718296 -0.8787299 0.7620651 4.5505347 3.2150884 -1.8556641 -2.0170057 0.42524302 1.9724307 -0.82352537 0.7614631 2.1283755 1.8202676 0.59531224 -0.11764565 1.2823012 0.68415356 3.0672321 3.2538316 0.9446968 1.0174606 -1.2910028 0.029831216 2.5479035 1.4374392 0.045731537 -0.38949618 -2.0709846 -3.138345 3.6253607 2.9397032 0.4234017 0.38157427 -0.411283 0.7085399 0.121506214 2.3662293 -1.3862957 0.37421328 -0.7844955 -0.09011785 2.0827744 0.40209126 -0.8761821 -1.1434832 -0.62446433 -1.1574289 -1.4943732 1.0837164 -2.0997581 1.5159924 -1.9672854 -2.726691 -1.9444184 2.4684412 0.2601601 1.6439877 -1.0031095 1.7708582 -1.3684267 0.66513467 0.43980104 0.095351696 2.2992208 0.25469607 -2.4805608 -0.56977147 0.99466443 -0.81435645 -0.84081435 -0.32326943 -0.4986248 0.55313236 2.1003644 -1.9723123 -1.8778939 0.25700158 1.3917172 2.2970726 1.3311342 1.5104539 -1.803145 -0.2978775 0.6425458 -3.0809875 -0.354327 -0.3449048 0.44579613 -1.978562 1.0755984 0.24310428 0.96167815 -1.6005979 2.3424344 1.4202241 1.3897715 0.4224392 -0.75580525 -0.4886526 1.2299161 1.9658622 2.9086719 0.98053116 -0.405477 -1.5090833 1.010981 -1.5854449 -1.3895829 -0.7380755 -1.5277058 0.27217305 4.8363924 -2.766883 1.6799508 0.23100682 3.6804202 0.8873759 4.359507 -2.7901647 2.8026335 -1.2300553 -1.1811597 -2.4604437 -1.3513515 0.49164912 4.0502467 1.7497227	Coenzyme M is an organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur. It has a role as a coenzyme. It is an organosulfonic acid and a thiol. It is a conjugate acid of a coenzyme M(1-).
21876	-1.0297647 4.8025923 -0.49438235 -1.998484 2.5459838 -3.6663637 -4.2499833 3.9880967 0.54248995 2.2629552 2.906744 -4.6125937 1.0861478 4.946248 3.7684526 -0.3173113 -0.30361724 0.48530865 -7.253484 2.8439481 -5.007196 -1.073696 -3.60965 -2.6255646 -2.9349613 0.39613363 -0.27452803 2.8165374 -0.5057437 -2.745854 1.3033067 1.2957621 2.0825098 1.9385328 3.2428634 1.9081198 1.9081237 2.1611464 2.8580897 -1.1350472 -0.6310331 -0.38141644 -3.075727 -0.8820437 -2.391772 -0.91505677 2.9733999 -0.5096408 0.8050643 2.4163172 2.147482 -0.49211097 2.1019192 2.6890352 1.3760452 -2.5606701 0.6319512 -1.8862985 -3.2250881 -2.4020145 -1.755987 -0.3907175 2.4339614 -0.08173651 -2.5164087 -0.31111202 -1.164478 1.2086358 -1.2994087 1.892684 -0.8478713 0.25889903 -3.609982 -1.5083153 -1.8751779 1.8051798 -3.6024344 1.6494212 2.7300568 3.6857147 0.21978843 -1.0075972 1.8669771 3.2053845 -1.4422964 0.9717521 2.4331036 -0.979517 1.7705883 -2.5881338 -2.4255183 -2.773684 0.31934172 -0.77033937 0.45921975 0.685663 0.14230259 -0.6204362 -2.1826758 -0.78889793 -1.2927213 -0.54523814 -2.715382 -0.7162061 3.223689 -2.0339184 2.044751 -0.36477876 0.22951412 2.9402742 -2.5206947 -1.6549137 -2.0988457 -2.4446554 3.8742077 -3.0038228 2.6602068 2.382165 3.9736807 4.13265 3.484258 -1.3584188 -6.0309086 -0.38075507 5.1750445 -1.2825644 7.405996 1.6652915 0.022896305 2.6083696 3.1276917 0.83883816 -5.0453253 3.2525685 6.0081553 0.81437075 -0.9731045 -4.983899 5.007639 6.0742497 0.29977044 -2.0703309 1.4420989 5.666383 3.703654 -3.6261313 -1.2932583 3.0078835 -7.0452776 0.59039456 3.610539 0.8495619 -7.510034 0.23198938 -0.89384717 -2.6560926 4.1078134 1.1664771 2.6715288 -4.324296 0.07974407 0.71951264 -4.5716887 -1.5929538 2.6234045 -4.9872446 4.8214145 1.3962353 0.6904568 -1.1810749 -1.855309 -2.680673 4.599833 -3.5018928 2.9129336 -1.0617712 -0.096403725 -1.0839791 0.32038736 0.037506066 3.0086904 -2.1273925 1.1969938 -1.4545331 5.491365 -1.71783 -2.0712705 1.0879056 -1.3185629 -1.6263366 8.296458 0.20471713 -1.8705114 -2.3444233 -2.7884574 -0.62555826 -2.205589 -2.9645832 -0.23294955 -2.8152049 3.838794 -4.093189 3.0814536 1.9499873 -1.2435336 2.9368591 0.98585814 -1.6066699 5.141156 3.0873568 0.0027489811 5.421797 3.4405649 5.204452 3.3345597 3.9740157 0.5859553 3.9432049 -1.795615 -0.9406148 1.2227346 -8.006907 -3.0508502 -0.941179 -3.4601762 -0.6644642 3.722489 -3.766069 2.2611983 -3.3903618 -3.499765 3.3605626 -0.26707086 -2.2096322 0.5892452 1.2154279 0.34475008 -0.013834491 2.615745 0.029764235 1.7827172 -3.7918468 -2.485206 -0.68120295 2.2789848 0.08407429 1.6439571 -0.47353125 -0.38510942 0.34867796 2.7581444 2.044005 3.6152303 0.05613392 -3.456734 0.7476527 1.7620183 -6.4033856 0.64003414 -2.596086 -2.2288198 -2.0980995 -2.6698294 3.239232 -3.3081357 0.5650278 -0.22977996 2.2009232 1.1134505 1.678183 0.7585334 1.7646031 1.6561352 3.4459827 6.8923726 -4.1058598 3.588798 0.74119824 -0.17295787 -0.9352739 -0.5881571 -2.1460383 -0.7963691 2.1569417 2.1542659 -3.7440088 0.6676911 -0.9123249 0.91583145 -3.9157155 3.2590642 0.48231158 1.222007 -2.2816117 -0.23781973 -1.5330819 0.020628542 2.0473583 0.780132 -0.13658434	N(6)-hydroxyadenine is a member of the class of 6-aminopurinnes that is adenine in which one of the exocyclic amino hydrogens is replaced by a hydroxy group. It has a role as a mutagen and a teratogenic agent. It is a member of 6-aminopurines, a nucleobase analogue and a member of hydroxylamines. It derives from an adenine.
10888107	1.8085749 2.5645123 -3.0492334 -1.1192353 -2.8800988 -1.3276916 -3.2565393 0.04319018 0.58944875 2.307221 0.903904 -2.3676732 0.39399284 6.7496767 0.39494014 -0.45582116 2.4651616 -1.3668699 -3.4918618 2.5283773 -2.99158 -3.2786202 -3.5657215 -1.0909208 -2.4114745 0.14290524 0.33834848 5.8227034 -1.2160755 -2.8486485 0.9412445 -0.5010934 -0.5802157 3.4247234 4.3947906 1.109375 -0.1407682 0.4911542 -3.7452903 0.038111515 -0.25907934 1.5297426 4.0870256 -1.4024324 -1.398803 -3.1496854 2.3470666 -1.2263389 0.21249555 2.3614092 3.635089 -1.8155736 1.891426 0.8967896 -0.033084318 1.5320266 1.0800759 -0.17409809 -0.6170184 -0.5054499 1.4337263 -2.17556 -1.0241768 3.8002224 -1.837662 -0.435519 1.1681259 3.213997 -0.6937432 -0.24361582 -0.19287574 3.1355567 -2.4529688 -2.5406404 0.7437655 -1.7830917 -1.7476804 3.5834897 2.9337668 3.8673449 -0.56082255 -0.25846615 0.98277986 3.298258 0.7143726 -2.2679358 0.90656644 -2.6866806 5.91231 -3.5250878 -1.5400144 -0.91089684 -0.8928338 0.8225541 -1.4181614 3.2604547 -0.4076895 1.9406244 -2.324115 0.32009965 -0.7690114 -4.9321933 -2.9681163 0.086942255 2.763435 0.29294243 -1.9040595 -2.210429 -1.1451703 1.0265467 -2.2449276 -1.4241254 -1.6214482 -1.1384243 2.2756324 -1.5432541 1.2473677 0.10262111 1.8283194 3.086012 1.1606072 0.40066868 -0.75314295 0.18607977 2.6875498 -4.5739636 4.7233567 1.3498056 -0.6536978 2.8044262 4.0073433 0.39520776 -4.3157806 0.21617265 4.134503 0.5344337 1.0548234 2.3121653 2.4855762 4.257775 -1.8753839 -0.6002908 -1.9855165 1.6000847 1.217288 -3.06304 -2.0192485 1.1526884 -2.6758237 -0.0137159005 -0.76056427 -2.624037 -5.452609 2.07165 0.976895 -2.8882587 1.465699 1.594912 0.40811667 -2.6942525 -1.3206134 0.83959556 -2.4703243 -2.2665858 -1.3348588 -0.5526415 2.1681435 1.4561975 -1.0399985 -2.206888 -1.015171 2.0098937 0.7040174 0.43272352 -1.2716078 -2.030199 -0.0076449215 3.773801 -1.0661265 0.30204952 0.8980423 1.6205149 -1.8804888 -0.6951504 1.3042157 -1.2839999 -2.027049 2.0959804 0.041643273 1.4492048 1.891172 2.304263 1.1839246 -1.5338225 -0.10695098 -0.6202848 1.5031536 -0.17754018 0.74694735 1.2635579 1.1714597 -2.3628857 1.754999 3.4808295 0.1294652 2.1438038 1.1691415 -2.1271794 1.6326833 1.2599684 1.7853514 0.044573605 -1.2832879 -0.11645956 0.2318977 1.4927111 0.5093616 0.3300486 -0.9456225 -1.0892866 1.0205095 -3.1318038 -1.2601916 -0.2601475 -1.6444032 -2.567649 0.44852886 -0.2038658 -0.6555561 0.43254113 0.9794286 1.3921738 2.2533503 -2.282773 2.0388448 0.11551067 0.3345576 0.07125354 1.3978505 -2.9181123 -2.256249 -0.97569907 -0.98894525 0.23466471 -0.8238419 -0.4854275 0.52879405 0.977883 -0.7144766 -2.7277234 1.1477087 2.084145 0.3749569 0.62455064 -0.40345925 1.0118175 2.5232632 -1.1424135 0.60875106 0.18519847 -1.8768442 0.5925792 -3.7669077 0.55154413 -3.2159004 0.039616644 1.4727988 -0.3342907 0.040430933 0.87691104 0.68918777 -1.2904232 -1.5831674 3.0249143 1.3739998 -2.7230957 2.0310853 2.0348299 0.006288469 -2.0394444 -5.4025707 -0.7356955 -1.5843822 2.6075613 2.1097572 -3.1214452 -3.2809255 0.87564087 2.9444528 1.4824451 0.43654305 0.6075244 5.057121 -1.6282947 -2.3543887 -5.5041814 0.2534955 -1.0602332 -1.1645131 2.7206588	(5R)-5-isopropyl-2-methyl-2-cyclohexen-1-one is a dihydrocarvone compound having the exocyclic isopropenyl double bond reduced and (R)-configuration. It has a role as an allergen.
136227920	3.9912012 46.348064 0.5365831 0.40494737 15.33798 -64.57901 -12.939282 30.676323 35.170208 15.374376 20.57999 -38.740215 -15.94923 49.498955 13.769244 -9.777295 15.702688 -4.688135 -80.090065 37.24587 -34.489044 -30.04332 -48.392185 -15.683897 -32.646706 0.87285423 -8.908447 28.761711 -2.76401 -29.411377 6.9218497 6.200369 12.833835 18.633377 49.43359 0.48926884 7.4832425 26.734388 6.4206004 -17.446129 -24.397371 15.114258 -11.206712 -12.005687 -30.537224 -1.7303165 12.505577 5.870844 3.2201915 23.414713 39.14814 -11.741472 22.558376 20.506367 32.818447 -14.006051 -9.245419 -9.688791 -28.781761 -19.827726 6.5264587 -16.52099 16.234364 22.330513 -22.213943 1.7976496 6.124739 12.2378 9.146683 1.1126529 2.86768 8.469619 -35.944805 13.983987 -4.0600524 2.8283587 -42.504204 35.38151 10.583242 19.047108 -11.204436 -23.193737 4.854298 16.392712 -5.119181 -0.59499127 37.35628 14.07836 27.94819 -29.520378 -10.699997 -12.931621 12.034417 -0.8373231 -16.125061 -4.036651 26.311855 -5.0598207 2.5819547 -6.1425653 10.583058 7.9858284 -41.598892 -0.5108867 20.926096 -5.226642 19.39369 -5.0874085 6.997924 36.368633 -26.457785 -4.8232574 -9.718838 -9.2456045 46.031994 -14.310881 -2.4744408 2.0167565 43.177612 25.80822 37.231567 -3.7177877 -64.098335 -2.928837 31.618032 -43.835583 67.02774 27.504786 -10.565757 38.03943 15.196882 11.050557 -42.1201 45.03182 75.47753 10.926181 27.228937 -4.4590836 45.1986 49.31621 3.218029 -10.340341 14.089526 26.235558 66.28529 -21.567434 -15.574153 60.86384 -48.90063 5.528296 45.13866 3.288494 -64.64866 -1.7392315 -11.807825 15.556612 53.20769 36.95011 45.66171 -25.704363 -25.658674 -2.4366856 -58.799526 -11.410122 14.247433 -34.063663 88.68044 20.641132 -26.280985 -10.397808 18.464497 8.2978115 40.174553 -22.266699 6.9292665 -10.178617 33.527042 8.160579 15.112895 16.199556 -10.096385 1.8806593 -11.448609 -14.928056 32.43574 -14.383855 -0.012447147 -13.700191 0.53459567 -21.212769 43.118935 5.7956696 6.665665 -2.2690692 -12.693667 18.743124 -3.227318 -18.499567 -12.493215 -2.2799659 -1.2684798 -24.681242 22.616272 34.360325 20.484577 16.857128 5.990445 -21.825274 22.944475 30.709791 14.216692 9.250818 -8.919278 24.192432 -5.2722554 31.009691 5.0466666 20.62006 10.880523 -16.115362 -10.157885 -53.74194 -15.756812 8.716538 -23.699123 -31.65787 -16.00061 -14.90063 15.756806 -16.374353 -1.3811154 23.677584 1.8971599 3.684386 -12.116043 -0.1828919 35.764145 -2.7141638 -13.7358885 -13.997946 4.7073565 -22.930218 -19.553886 -5.584787 24.365145 -5.196918 5.439665 -19.417358 -6.7576485 -11.260238 23.547829 21.291971 11.301595 2.7895515 3.3318918 31.575792 -6.318163 -53.94654 -18.054403 -3.6683955 -18.257357 -12.526067 -6.5459785 8.914622 2.7389476 -14.213818 9.773994 9.482105 4.881349 0.63220775 7.802726 15.668797 17.958979 -11.830165 55.579964 18.851488 10.237298 -28.139755 -0.31202462 11.208613 11.901344 -26.180782 -13.652663 3.787532 19.076675 -35.903004 -6.079553 -24.954985 17.117912 -11.919651 9.605416 -14.234339 42.842793 -17.77097 8.703915 -29.025558 -15.209533 3.883002 4.5222116 13.492526	5'-AICm(1)IUp-3' is a tRNA oligonucleotide comprised of a sequence of adenosine, inosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
442403	4.230153 3.186656 -0.98549694 -1.7322705 -4.4155803 -3.121547 -4.831602 0.1984334 3.8957808 5.5643296 5.4419584 -2.6676269 -0.19407465 8.250736 2.4526355 -1.6689155 8.355675 -1.731187 -8.736317 3.5974643 -1.1678733 -9.450792 -7.183624 0.7941326 -6.1202016 0.23577598 -0.89301574 10.195365 0.39056665 -5.9515452 2.641316 -0.43921503 -1.1153058 4.2860947 8.242466 -1.4250641 -0.19172472 4.987324 -1.6212727 -2.0762177 -4.129444 5.151299 9.194803 -4.0230074 -0.6249639 -3.81025 0.5291023 -1.1884764 -0.7844319 4.1688347 5.4553185 -6.156098 4.121428 0.7346616 3.535217 5.654816 -2.7816114 4.0486264 -2.0743265 0.2680602 4.8770885 -4.841738 -2.7022247 10.779652 -3.3842542 -1.1370467 3.6051273 3.299257 2.4344199 -3.0961876 -3.5743306 0.7529511 -6.2083926 -0.76393247 2.7976243 -1.1485463 -4.1996875 8.542031 3.3355808 5.1411467 -3.8891494 -0.15435432 1.2623354 6.4968 0.695988 -4.7358866 3.057205 -3.786255 9.910275 -3.8331969 1.8188915 -0.013915812 -2.961628 1.1237416 -3.0548503 2.8599138 1.6574923 2.8534982 -2.9895978 -3.3114085 1.8004051 -8.363993 -5.013481 0.3179233 5.243859 3.9410887 -2.4655046 -8.768848 -2.6091638 5.57728 -4.158796 3.111742 1.4109756 -2.0727131 7.7356806 -3.6754768 -0.6038876 -0.3031272 5.5744233 5.903657 1.6516685 2.4248111 -2.1743648 -1.7334769 6.6704893 -11.6378145 8.92788 2.798614 -1.8818756 6.895692 1.3071406 2.9106438 -8.348645 4.785603 9.173888 3.8952131 2.3488355 2.4540012 7.619841 7.785548 -2.1490746 -0.9199332 -1.2064393 2.0701091 2.767459 -6.6813745 -4.6209893 4.2427993 -5.191581 -2.2204149 -3.2306528 -0.59862214 -5.856814 1.9987104 3.4819458 -0.7619725 3.514471 4.107532 6.032509 -3.6767416 -5.6628017 1.0226734 -3.932396 -3.4310052 -5.6774745 0.095889315 9.391415 4.872829 -7.788565 -1.6937114 2.8906944 5.8017273 0.38059855 2.0108728 -3.467119 -2.7281482 0.84311146 6.506519 -0.9951614 1.1593614 -2.5882566 3.2565165 -6.921709 -0.12547472 2.200841 0.030326046 -5.7767997 1.9184992 0.9803989 0.949528 5.2766457 2.3687694 0.963175 -2.2443893 4.625002 -0.8483327 5.0946956 -1.1595153 1.7942849 3.0930047 0.9369839 1.1847352 1.986886 7.0816216 2.4316096 2.1089895 5.405112 -0.66688263 2.2959468 4.5762944 1.2858595 -1.7961369 -4.3039565 -5.5936933 0.54511976 2.7536864 0.6785294 -1.3272456 1.0871471 1.9716917 2.5106177 -3.8990762 -4.057087 0.90105903 -1.6735488 -5.468336 -2.4164052 1.3677454 2.1378357 3.5910988 1.7747931 2.5230935 3.4024823 -2.268128 1.7034267 3.1140227 2.6833427 0.6200061 -4.7023716 -6.9432154 -2.7236829 0.34789085 -5.235774 1.8947964 -2.961229 -3.0917764 0.3346589 1.8175837 -4.49416 -5.7429156 0.7390442 1.5043557 -1.2470244 0.6810039 0.42442948 5.3391123 1.7160103 -3.6734412 1.2305976 0.4331007 -5.3010545 1.0427911 -2.9442325 -0.15965289 -3.8618705 -3.9886987 -0.30865675 -0.3540081 3.4312103 -0.79376656 0.23826684 -2.0678093 -1.1357955 6.194744 6.0982375 -2.0657334 -0.36487985 2.2630222 -1.85139 -1.5331492 -7.721078 -3.0405903 -0.88226974 3.4138796 0.59993935 -5.6119943 -7.0547585 -0.9409536 5.902571 3.4887917 3.8460956 -1.9021263 10.980596 1.8247694 -3.1161442 -11.049089 1.1392578 -2.2539594 0.5096574 5.116098	Trichodermin is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.
86289789	2.5711808 4.2345943 1.6842713 -6.0250416 0.59815407 -8.944138 -2.589944 4.135818 -0.842333 4.7104664 4.739098 -6.5844035 -1.3454866 1.1138114 0.79639065 -1.4963369 2.4768572 2.7659514 -15.549639 3.612626 -5.592622 -8.8518 -2.9268878 -12.797959 -6.171785 7.007299 1.3186163 11.751134 -4.2200036 -5.504722 1.156296 -3.6473227 0.28381243 7.2644005 12.731994 5.5066295 -4.8192058 14.336573 -2.7371674 4.72023 -5.5235395 -5.5962157 0.11974472 -0.8435958 -7.5121093 -0.2130568 -1.8493577 2.6534266 -0.6265502 10.305634 7.376889 0.8906495 7.0160007 3.0006907 7.2326736 -4.8336816 -1.1416887 3.48073 0.47871676 -2.632059 -0.34122282 -9.158732 0.077604316 12.824307 2.658558 -0.7576832 0.48955834 1.3297904 3.525421 -6.428164 0.9750196 0.42778385 -7.5287886 6.3330812 -1.1806464 -1.7366958 -7.3030033 9.508577 2.1924217 3.5436347 -10.070602 -3.8781354 0.16210029 6.9688983 3.488019 -2.6575954 2.4283223 1.419787 12.115515 -6.397984 1.3502059 4.662824 5.8421717 -0.42744306 -1.1456897 -2.6891313 2.4565132 -1.5036802 3.5737462 4.0940485 7.3208923 2.3255558 -7.4512997 -1.7187619 -2.3992994 6.9202323 -0.55945945 -0.032285523 3.1464443 9.403645 -6.309002 5.449586 -5.2644486 -2.4524045 6.658096 -4.617313 -3.1498709 5.940313 8.134128 10.042278 11.871626 3.458755 -7.159927 -2.2348495 5.534663 -19.183605 10.699366 10.39345 -5.5117154 7.1906285 7.8475447 -5.9325213 -8.917139 8.080101 11.764452 -0.3792116 6.075891 1.4734318 14.427118 5.231246 -7.149654 1.4959887 0.5821126 4.8542128 13.844517 -14.320373 -8.205695 14.723239 -10.558143 1.3320878 4.4537854 1.2023249 -7.281792 2.7133567 -4.3120556 4.9958534 9.650453 10.886959 17.112183 -3.2538052 -14.216271 2.4283051 -6.275703 -5.436386 6.508893 0.61252767 12.28704 12.06774 -7.1412716 4.8525143 5.640208 10.746384 0.4762736 0.33480132 -2.9897888 -0.5726438 14.824155 7.229904 -10.500219 -9.22257 -1.1796875 0.70733273 -8.365975 0.890236 6.2926693 2.80623 -2.380835 -2.7911768 4.2070203 6.500211 5.0264525 12.151261 -0.6253767 0.052870855 0.7018769 4.7704477 2.768996 5.084325 5.9918065 3.0253143 -5.1272054 0.21539947 5.1056466 6.922004 3.1789236 -7.146577 0.17025398 -1.3855683 -0.21062997 1.6249294 -2.3295202 -0.9899936 1.5437831 -9.81059 0.27689505 1.4063128 -4.5553756 -2.67215 6.64371 -4.7946377 -2.96727 5.1972394 -5.354745 6.2502804 -15.262654 -0.20962963 -8.095639 1.3797374 -2.7453473 6.7174864 1.0172399 2.4813766 -2.8576415 -2.5533922 -1.5643042 -0.04583621 12.206854 -0.24284425 -8.483027 -2.8341084 -2.774075 -3.4301987 1.207741 -1.5225811 4.8291745 3.9005005 1.9253297 -3.235119 -3.8758388 4.446387 6.8383417 0.30686793 -2.6979976 3.9771411 2.7975714 -0.35554123 6.6041584 -10.93993 -7.222795 -2.6835518 -2.5290008 -5.9414725 -1.331592 -3.971417 3.8609238 -1.45606 4.5293303 -4.999422 8.24649 -2.9781804 -5.001454 -2.7588162 1.7100877 1.5633641 4.0402684 12.800462 -3.8573184 -5.8332553 6.0100303 -2.3120058 -5.2329144 -1.3085997 -1.1090876 -1.9725952 7.061021 -0.43425363 -1.228666 -2.5188012 8.853203 6.14227 5.628541 -1.6110718 9.555825 -0.59708405 3.2481368 -9.6721115 4.2860513 -1.6689698 5.3877573 6.035633	Oscr#29 is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-17-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an oscr#29(1-).
20846131	1.5629374 0.23454602 1.3839532 -1.3518089 -4.036578 -2.0506608 0.6166531 1.6667026 -1.10229 3.7764952 2.0078337 -0.79631245 1.5636023 -0.7983358 -0.757764 -1.9806217 3.3485444 -0.16556613 -3.118679 0.7520888 -2.588834 -3.2023447 -0.108006194 -3.6426222 -2.6596377 0.030551314 1.9892673 4.090503 -2.4072459 -2.5410547 -1.4853605 -1.904975 0.85112983 3.6288798 1.6079867 2.3435159 1.5993314 1.8723838 -0.07821718 4.635924 -1.2533458 0.1614881 1.0976278 -1.0927129 -1.913259 0.82913357 1.7942367 -0.4870841 -1.5435311 0.8725203 3.3049045 0.39022505 2.5289881 1.748722 2.3673615 2.6406984 1.0515928 -0.90981585 -0.4008543 -1.0047001 2.0233617 -2.9960644 1.0886374 2.726193 -0.45046476 0.37561503 2.087726 0.1553098 1.5258125 0.22594939 0.6919038 2.0052385 -4.0866575 0.5499748 -0.7562669 -0.67633593 -1.7886353 -0.7202206 1.0747781 0.47486502 -1.3218489 -1.0894858 0.19127148 1.6380434 1.5446286 -1.5827247 0.38687947 2.1055555 1.5154699 0.7151739 -0.5790332 0.48733932 0.3454968 2.287992 -0.8657654 2.2535236 2.2522874 0.5595357 -0.25571454 0.079576224 1.6184072 -0.10628876 -0.5145701 -0.8815379 -1.8203174 -0.56794345 -1.9247092 0.97015965 1.0557802 3.4553056 -1.5089735 -1.5104222 -3.1589174 -1.3595407 -0.058934063 1.1321874 0.6427572 0.8468282 0.8048135 1.1238475 1.015304 -1.1550077 -0.5823719 -1.5064964 -0.5707972 -2.050514 3.0519288 2.8680115 0.49248338 3.3505704 2.3011553 -1.0580968 -3.7794435 1.8775324 1.6153058 0.9077956 0.8207674 1.5000196 4.5146656 0.42107955 -2.1045115 -0.720484 -0.50735515 2.4846969 3.5892282 -5.2574744 -1.2961714 2.3447096 -0.6262717 1.3090552 -0.7026353 -1.655992 -3.3349 0.86748147 0.42823145 0.45391923 1.3511133 1.5116615 2.6314204 -0.13933675 -2.9069057 1.4085933 -1.793466 -2.3633034 -1.1176945 -1.4301308 3.9241679 3.6032941 -3.1948435 -0.28927457 1.1497526 3.3977876 0.90051585 1.1779207 0.8396616 -1.5667385 3.6266048 4.3671017 -0.7572417 -1.5512098 2.8565996 -1.2408931 -1.9998611 1.1698966 0.28695562 -0.8787204 -2.7351954 1.8244983 0.28695437 0.91381913 2.232182 2.5408936 1.4894714 -0.5748416 0.68245703 1.9987661 2.0046964 -0.52829033 0.24677277 0.16196996 -2.8454702 -1.2460183 1.3002264 2.5597835 -2.2433872 -0.41580734 1.1973855 -0.0024918318 2.193557 1.5691429 1.3028928 0.5805483 0.6079697 0.023975417 2.2496614 0.82706445 -2.933085 -0.473503 2.2497244 1.3762732 1.0613029 0.49820158 -2.4197798 1.420774 -4.6260204 -0.82694083 0.037450686 1.6754581 -0.58194345 0.12442126 1.562578 2.2851222 -1.0612341 -0.7665657 0.7885987 0.787647 2.0141654 -1.0736693 -0.87723863 -1.3586706 1.6449149 1.3318368 0.253191 -0.9059206 0.7875814 -0.58690107 0.54595363 0.88000333 -2.0810635 -0.078318134 2.4972713 2.9979591 0.4688799 1.381872 -1.6639253 -0.28334913 1.1680492 -0.91106546 0.348565 -0.54676145 0.60867596 -0.17275831 -1.1965755 -2.0086808 -0.25397825 0.113310166 1.048009 -0.105887935 2.445277 -0.7230619 -0.010856956 -0.2862323 2.1062634 2.6922607 1.9241849 -1.5739831 -1.1427802 0.46585104 -1.1111774 -0.40304422 -3.2283254 0.43408298 -2.5378525 -0.82667726 1.4907948 -0.9073299 -0.22665486 -0.9087825 1.4889377 1.5298204 5.1168423 0.27914536 3.2702444 -2.5319889 -0.63476634 -3.6399019 0.113509506 2.5305767 2.9352982 0.77315074	(R)-3-hydroxy-3-methyl-2-oxopentanoate is the conjugate base of (R)-3-hydroxy-3-methyl-2-oxopentanoic acid and R enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.
443161	1.884171 2.9196453 -2.3172712 -0.11180526 -2.2087533 -1.5238125 -3.351515 -0.7652655 -1.5971261 3.877883 0.76861644 -2.3998053 0.2172071 5.5451946 0.805404 -0.14088498 2.45924 -1.351769 -3.0342906 2.1802046 -4.291804 -2.1101081 -3.1538723 -0.60702777 -2.0663664 0.11995761 -0.64576817 5.625953 0.20950228 -1.4720194 0.6860722 -0.87832946 -1.4872112 2.283702 4.4697495 -0.12508988 -0.2580755 0.83235204 -1.6304319 0.043762483 -0.60536814 0.041638404 3.531394 -1.9142307 -0.9388358 -3.3116982 1.7432276 -1.358847 -0.2705059 1.9925277 3.7980053 -0.72417617 2.2581317 0.73742515 0.2907887 1.8336408 0.92856455 0.686146 -0.59784085 -0.63742346 1.9881263 -3.1745484 -0.77496785 3.546336 -0.32109636 0.5301058 1.486374 2.4195178 0.64573544 -1.1383421 -0.7533078 3.1059518 -2.659573 -2.3377337 1.2211056 -1.7627594 -0.75247455 4.0383606 2.1459515 3.0333195 -0.71010363 0.11777509 0.15635091 3.1442068 1.6884255 -3.1024995 1.7526581 -2.162458 5.496993 -2.3333287 0.21690571 -0.8524879 -0.96687037 0.32859564 -1.4135033 2.5441442 -1.4827365 0.8313196 -2.0973377 -0.42148125 0.2846726 -3.6233754 -2.8707004 0.074815266 2.3794231 0.055103257 -1.5372498 -1.5144904 -1.6128596 1.6533287 -1.3234693 -2.2031856 -1.1560334 0.18466428 1.6126162 -1.0038832 0.44463694 -0.7084235 2.3454711 1.771092 0.16621761 0.42000702 -1.2060635 0.13070667 2.363186 -3.4750853 3.451811 1.4237612 -0.73647213 2.0894296 3.4203858 0.2467074 -4.6160445 0.042792648 2.509704 0.40516037 0.91472715 2.5310633 1.8809034 1.5418785 -1.6890196 -0.9930731 -1.0192419 2.0567515 0.83907545 -1.4750282 -1.3094844 0.8433765 -2.2507756 -0.07546576 -1.3421425 -2.7821112 -4.9968905 2.7881844 1.1831828 -2.5586467 0.9120885 2.3359182 0.80343306 -1.8941286 -0.44154865 0.58174753 -1.7759773 -2.6599543 -1.7697212 -0.48170146 2.0477526 0.97295046 -0.6961079 -1.0605448 -2.2081103 2.0389044 0.051397562 0.24821396 -0.36415082 -2.5605724 -0.18096474 1.8561461 -0.8357191 0.42266607 1.7147572 2.5242622 -0.5673878 -0.9952238 2.8451962 -1.3467506 -3.5370393 1.6851704 1.0199916 2.0483527 2.8271897 2.1315677 0.7540694 -2.1750648 -0.57787424 -0.55634487 3.158947 1.2264572 1.4609848 2.324012 1.1342865 -1.8530145 1.5689805 2.34988 0.20883362 1.0634328 1.6834091 -2.5428042 0.9733965 0.8830137 0.46036065 0.45919484 -0.75953937 -1.3198917 0.6024371 0.8409468 -0.086722136 -1.2678162 0.34493786 -1.0229707 1.322328 -2.737625 -0.839295 0.05944255 -2.4623744 -1.0884446 -1.0106202 -0.30008572 -1.1814111 1.6667199 1.3136245 1.114994 2.5608158 -2.2417314 2.0688062 0.24264565 1.8112315 -0.3184629 0.43957463 -3.5187578 -2.5489733 -0.5341304 -0.32671982 0.20656124 -1.9280322 -0.81722134 -0.5138588 0.10459193 -2.0409672 -2.4873796 1.1018678 1.6743002 0.08635771 1.5159109 1.4456725 1.7079949 2.6929 -0.71918595 -0.095767386 0.23750497 -2.2016013 1.3184476 -3.0268843 -0.5941961 -3.7453954 -0.5512284 0.82018363 -1.6980214 0.6927433 1.7141062 -1.2061942 -0.85504246 -2.5049784 1.0602648 1.8083751 -2.5803578 1.6629889 1.7808905 -0.33350587 -3.0017045 -4.6311817 -1.0203956 -1.3100841 2.8219788 1.1542251 -2.1806867 -4.032777 -0.16163866 1.8234541 1.0880361 -0.62978035 0.105051726 4.297062 -1.1963832 -1.6687068 -4.202421 0.8771726 -1.3544908 -2.2701852 2.7266839	(-)-beta-phellandrene is a beta-phellandrene in which the chiral centre has R configuration. It has a role as a plant metabolite. It is an enantiomer of a (+)-beta-phellandrene.
60490	-0.5252833 3.933704 -3.5737753 -1.2623863 -1.4928321 -3.8754942 -1.7580227 1.8393723 -4.7373114 2.7438014 3.2082698 -4.3833623 2.513937 2.0016432 2.8749783 -3.4175954 0.5509872 -0.91216975 -6.5376935 3.6196783 -4.3254247 -1.8186892 0.2597801 -3.7956896 -1.2389625 0.6005278 -1.9721749 3.9034772 -0.68149906 -5.711141 -1.9389931 -0.22743018 1.6006079 4.6780767 1.9671872 1.9060661 -0.35710755 0.7006936 1.85117 1.4132196 -2.467655 1.1956351 1.5904521 -2.550471 -3.0116918 0.41601503 5.7386923 -3.3095305 -1.6605787 0.6949097 4.2946987 -0.4541193 1.7789915 2.4161892 -0.84868896 1.0885801 -1.0792409 -4.0188546 -3.0031013 -1.5127136 -1.1721998 -0.46655017 1.3385526 2.9981003 -3.902203 3.2999353 0.5021764 0.86157703 -1.7840701 0.49638048 0.7638576 4.3011093 -3.9289865 -1.1672885 -2.520475 -1.3814964 -3.335207 3.6764393 4.1038013 5.4450502 0.27739644 -2.3314953 -0.2984539 2.4431791 0.26258293 -0.89506495 0.88384926 -1.0540094 5.5802283 -1.2203304 -2.146037 -4.6683354 -1.8912636 1.5868874 -0.44996202 2.0179265 0.82677656 -1.7939966 -3.4694667 0.6696222 0.10617243 -4.253867 -2.4536827 -1.429668 2.2947888 -0.8608074 0.4327206 -2.3894358 -0.22358692 1.7371205 -2.3332655 -1.4926697 -4.4246674 -1.6226443 2.4888942 -1.0774984 2.6513698 1.1373626 -0.25665244 4.7860746 0.23901 -1.2482315 -3.1129296 -0.07291334 3.3173814 -5.495784 4.260178 5.0394783 0.58481264 0.924234 5.308462 -1.4647664 -6.521947 1.618749 4.3033466 0.59054345 -1.6058178 -3.7047617 1.8608772 1.9419248 -2.017043 1.0587997 -0.21502157 2.517779 7.00587 -3.7516937 -2.2495158 2.88104 -3.5912108 0.70694256 5.475418 -4.1357703 -6.0795064 2.2970533 -1.8453131 -1.0868305 2.449849 0.42485756 -0.2602929 -6.395915 -0.108159445 -0.8262945 -3.7844167 -0.6459601 2.3031456 -3.5868871 8.202814 3.9434366 -1.3624291 -1.1759765 -1.7581898 -0.24256521 4.077206 1.210779 3.4395008 -3.356466 3.3558388 0.9711039 -4.7500687 -1.6165904 4.6719594 -0.3701788 -4.2380137 -0.9956212 2.2141147 1.3150179 -5.7194715 3.2706013 -1.2692729 0.34002155 7.2390523 0.9966092 1.1070858 -1.8870897 -2.2379036 -1.8269583 3.6977196 0.6817369 -0.2776394 -0.7442835 1.4905481 -5.8209386 2.197895 2.065015 0.23932111 0.018420666 0.9711555 -1.3913045 2.7989838 2.6911652 0.38123015 5.0881534 2.0201705 1.5340868 5.4575205 2.1088467 -2.5833592 3.4658031 0.243613 0.4406522 2.9463706 -5.9434013 -3.0334568 -2.1365347 -6.1444 0.6245712 3.1112754 -2.5722177 -0.4674309 -0.8717022 2.787403 6.898074 0.34434456 -1.214052 -0.05067505 0.94527966 -2.37129 0.7369156 2.0578105 -0.8382446 0.8001359 -3.352097 -2.5914588 0.98122597 -2.835298 -1.9474937 2.8379958 -0.020527393 -4.534635 1.342407 2.06915 2.5058074 3.5375078 1.6612997 -1.8105704 2.0491045 2.598341 -1.6853123 0.8336734 -5.1005015 -0.57069576 -1.355459 -4.349973 2.7902503 -2.2738302 -0.20828167 -0.05674456 0.96906555 2.4176795 3.334932 -1.1748201 -0.19087514 1.5807189 4.796411 5.893073 -3.9689393 2.1938875 4.124656 0.31937015 -2.2577772 -3.9051747 -4.54209 -2.6472852 4.439178 3.0649335 -1.8670747 2.078508 0.77600896 1.5201892 -0.382628 2.8065777 -0.5835069 2.911713 -2.4568486 2.0359251 -3.4051845 1.4248958 1.7715849 1.1261472 0.7877908	Zileuton is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and a leukotriene antagonist. It is a member of ureas and a member of 1-benzothiophenes. It derives from a hydride of a 1-benzothiophene.
5281576	3.4407976 5.6052732 -4.4218893 -1.4902153 -2.051075 -4.3940268 -6.5251007 1.4198953 -1.4163986 4.6373243 5.540489 -5.507782 0.20472588 12.449014 4.3979383 0.45876968 8.635892 1.3158586 -7.941008 5.586658 -5.0744143 -6.4336348 -4.813555 -2.4596837 -1.0313983 1.004219 -0.40506098 10.125857 -0.27956548 -3.3544178 1.4432235 -1.3366224 1.9667858 5.772584 5.9747763 0.19656374 1.4210917 2.0620873 -1.306204 -2.4055674 -4.333303 1.9462519 7.084216 -4.658661 1.2863677 -3.5192702 6.092723 -4.0516286 -1.3857223 5.399588 6.9595637 -1.0214535 3.7233164 1.130352 -1.1062372 5.207686 -3.6084936 -0.453885 -2.6608777 0.27088648 2.0805557 -3.6503663 -3.2640626 3.2818465 -0.690789 -0.5799049 1.4204435 5.10218 -0.6784753 1.2293291 0.66309816 0.58114904 -0.71157527 -1.6818115 2.0205524 -5.567391 -2.8837144 11.015991 7.614588 6.585094 -1.8390465 -3.7898602 1.1283025 4.4109015 3.3899658 -5.3335514 1.2573525 -5.6182957 12.817605 -6.278491 1.046053 -3.4282978 -3.2263153 1.0616236 -1.9134783 4.6615434 -1.5173107 0.45478186 -5.0519314 -0.8636964 -0.09484115 -10.129979 -8.293471 -0.75931126 6.9623713 1.4054608 -3.3907847 -5.109441 -2.3287308 1.6057473 -5.069197 -1.4393386 0.8666557 0.16035216 8.102456 -4.459097 1.3338006 -2.5077639 4.871198 7.1310077 2.4207578 1.0023199 -4.948141 -2.9532883 8.363676 -8.203244 7.883469 3.678159 -2.7195 6.476022 4.1296945 3.0462224 -10.728557 1.4716706 11.704322 5.157728 2.622019 0.93277514 3.7651215 8.740325 -2.2740896 -1.5563962 -0.94148254 5.5847015 3.9360218 -2.6624987 -3.9832134 3.7166686 -4.79001 0.9664694 3.1289778 -3.2602656 -11.547129 2.6579595 -2.7030532 -1.8814685 6.623857 0.8669438 0.36063144 -6.6047707 -3.0377014 0.5049954 -5.6698437 -3.8062675 1.5208285 -4.0079036 9.041973 3.9443803 -3.3981779 -5.1464634 -2.7953737 2.187309 4.9174232 -0.85382444 -0.7111807 -2.0519118 -1.6845552 2.736678 -2.2928858 5.166615 2.6818202 0.8880774 -8.010797 -2.095802 3.833937 -3.281443 -3.8149238 3.6855693 -0.92741114 2.2643812 5.0768356 2.3781667 3.6971376 -0.30196744 -5.460343 -0.18352656 4.8496027 -2.1718562 -0.53399396 1.4918497 3.8143828 -7.3640924 3.0947878 5.822618 0.63786834 3.1511147 0.3824866 -2.687851 2.0958836 4.3749948 0.7550732 3.4277291 0.3638154 -1.9383577 3.5427713 0.7539099 -0.16909154 -1.7759821 -2.4661736 -2.2338233 4.8020854 -7.9435644 -3.7026181 -1.7461389 -2.8857195 -4.4451785 1.6343542 -2.795804 0.5755488 -2.622992 1.3016202 2.8112755 6.1790113 -2.009035 -1.3540324 1.6834698 0.034513284 1.1863948 1.2211803 -6.12275 -3.2840445 -7.1372175 -7.5799637 0.9878366 -2.8061357 -2.0595748 3.9078095 1.5568404 -2.931695 -3.0645988 4.242779 6.3820925 2.7831128 3.2644784 -1.699256 2.4507887 5.8308544 -5.4412103 0.42612255 -4.5413737 -5.090714 -1.2213168 -6.6190276 1.7749931 -9.584352 -2.8649955 0.33513525 -2.107584 3.7397397 5.7657375 2.1793654 -1.6009465 -1.7912129 8.553419 6.6771774 -4.699406 1.463778 1.3098706 -1.5000181 -4.1182733 -10.409524 -6.1311975 -3.3123202 5.975187 4.8596745 -7.527534 -3.217009 -1.7326936 7.1090674 2.8850808 -1.4750397 -0.50131524 7.87327 0.06889932 0.004638225 -7.7691984 4.89495 -5.070136 -2.1433558 5.9823217	Zearalenone is a macrolide comprising a fourteen-membered lactone fused to 1,3-dihydroxybenzene; a potent estrogenic metabolite produced by some Giberella species. It has a role as a fungal metabolite and a mycoestrogen. It is a macrolide and a member of resorcinols.
8640	-1.2364868 3.5810761 -1.930784 -0.96861774 1.8038079 -4.752367 -5.291252 2.2008736 -3.2422848 2.0215852 2.7153134 -3.2504091 0.41769952 3.4779563 2.7076144 -1.4663324 1.5042819 0.41474682 -5.7548037 1.957633 -2.7748682 -0.44216162 0.47773212 -3.040875 1.5177352 -0.5520675 -1.8624904 3.3659568 -1.0890348 -3.0467505 -1.430388 -0.8912961 2.1613417 1.2778599 -0.7071405 2.5413013 1.2921507 1.1040618 0.55385923 0.2394701 -2.0153904 2.0999994 1.7452092 -1.9851891 -1.8351018 -1.0475575 4.8422246 -2.2781644 -0.81468225 0.86383784 3.3043938 0.25512642 1.6914964 1.1794386 -2.8822238 -1.2051764 -2.2026477 -3.915278 -3.6642177 -0.46520218 -0.19128463 0.77818483 -0.15367153 0.016395956 -1.6502731 1.6104398 -1.351117 0.8027485 -2.1789994 2.1891599 -0.04745218 1.7423763 -1.1647861 0.4422812 -0.8888665 -0.5429673 -1.6134478 3.4890323 3.3967168 4.771523 2.1803744 -2.0572975 0.7135658 -0.11364492 -2.1705127 -0.6252604 1.2893212 -1.8198638 3.371413 -0.7656761 -0.7991391 -4.919975 -0.5521767 0.74594516 0.5481663 0.71415013 -0.8037909 -0.3670262 -4.859381 -0.2485351 -2.8321493 -1.7496524 -2.2854397 -0.90445316 2.1015174 0.29633528 1.5364039 -3.314541 1.8967532 -0.7484772 -1.6892961 -2.8152313 -2.9473038 -1.5710452 5.261439 -2.2036576 3.1139677 0.6585567 0.51504374 3.434154 0.35174847 -1.1965328 -3.8073096 -0.36691147 5.1391745 -3.1731973 1.6919012 3.4576864 0.4720288 0.30365047 3.5159078 0.95393276 -3.64804 0.61351836 3.2822409 1.9346464 -2.5735934 -4.0062675 -1.2445608 2.6933906 -0.59376127 -0.4316678 0.14608328 2.5025187 6.238992 -2.1700912 -0.46051067 0.8352287 -4.0372686 0.9071789 7.08984 -3.9563403 -7.2427044 0.99187124 -1.7827852 0.3892907 1.5552804 -0.7308069 -0.041018497 -5.200141 0.5217788 -1.4204657 -2.5007117 -1.768684 3.5926094 -1.4978768 6.134752 2.2513657 -1.3789682 -2.9181623 -0.87668496 -2.0310152 4.1815357 -0.39079487 3.2251196 -2.3195734 2.3264022 -1.3096135 -3.547719 -0.53731376 5.5951962 -0.71954614 -2.75856 -1.7807219 2.9097664 0.90240306 -4.6264963 1.0503519 -1.4504514 -0.04199005 5.545979 -2.4331143 -0.85300595 -1.6265751 -4.188684 -1.3073509 1.9488646 -0.14201927 -1.3005611 -1.3685133 0.81735986 -7.0491347 1.1098038 1.1957695 0.8869345 1.2547011 1.2073328 -1.9156216 5.046342 1.8154128 -1.046932 5.5056973 0.69251436 2.178951 2.9799652 1.3565401 -1.543496 2.4811082 -1.1340548 -2.7074347 1.596294 -6.8404827 -3.8241205 -2.7105699 -4.536109 0.3125701 4.0131073 -1.8032726 1.1118095 -2.2292085 1.702541 6.526883 1.361213 -0.73237854 -2.0380402 0.14188258 -1.2574295 0.011622538 2.0331764 -0.9491664 0.18059933 -3.2710228 -1.9549245 0.8062424 -1.2747803 -1.9230565 2.2897813 -0.35505328 -2.7715774 2.1012826 1.1049361 3.547333 2.6518931 -1.0266962 -2.468236 1.0609359 2.1487296 -2.8642428 0.4374039 -4.6020756 -0.7284071 -1.2972717 -3.6736405 2.921408 -3.207178 -1.1568303 -1.9901967 1.2397733 0.1482818 3.8904405 1.6834667 -0.5681566 1.3332855 4.6147375 6.17477 -2.8686936 2.778172 3.3833783 0.09602417 -0.5086908 -3.4468367 -5.6030407 -2.2787843 4.551448 1.4933368 -2.118386 3.8883255 -0.66625684 1.9521015 -1.4098852 1.341442 0.94893795 3.2895608 -1.3870178 1.3543544 -2.1596215 1.0222458 0.6246862 -0.45901293 1.8827897	1-naphthylamine is a naphthylamine that is naphthalene substituted by an amino group at position 1. It has a role as a human xenobiotic metabolite.
15702	5.373167 2.394261 -2.265983 -2.9201295 -4.576917 -0.11813018 -4.6757326 -1.4951667 -1.3784623 3.759698 1.8424433 -2.4017606 -2.6009645 8.984743 -1.0960515 2.124259 7.025078 -1.1691982 -5.0675426 4.9268622 -7.0713935 -2.9801235 -7.3255587 -0.6882193 -7.1823564 1.0379734 -0.32728776 13.102197 0.0349939 -3.1989646 4.069993 2.951914 -2.8764284 4.7680674 11.982687 -2.6431708 -0.79479504 1.5314945 -4.1445355 -1.2065096 -4.9964895 2.299001 8.404638 0.81113166 -1.3221232 -4.0071898 3.8692539 -1.299347 -0.65805846 4.814586 5.196109 -2.0005896 2.1436117 -2.3446975 1.0073417 5.1906395 1.5479419 5.2813473 -2.8288898 0.2199222 4.0025325 -5.6325407 0.77894187 9.260225 -1.8299537 -0.27370825 1.2483168 3.3195586 4.105156 -3.6389353 -5.3127165 4.377772 -5.2549577 -2.5192933 2.3474472 -5.0514817 -1.5803466 9.450492 3.2179365 4.099798 -5.9803553 -0.16240463 0.6693684 7.5751023 4.4311385 -8.242458 5.0196443 -6.4610295 12.470111 -5.918029 0.9909911 -2.9442635 -2.9550567 1.7540098 -3.372111 6.5419326 -4.3982253 0.9638124 -1.1336312 -0.60031146 2.383788 -8.015593 -6.781186 0.6261165 6.9709167 2.6298747 -6.735973 -4.452071 -6.4054637 6.9607058 -4.168151 -0.54305685 3.1655002 0.13193244 5.9908767 -6.807802 1.2651405 1.0615867 5.3842974 4.792112 -1.0568712 3.012696 -1.2579144 0.79011434 4.5320725 -8.667338 9.68101 2.8033884 -2.781396 5.8796086 4.4742594 1.4727204 -11.534862 4.71134 7.038641 -0.042783495 4.954865 4.1421494 5.398452 5.40837 -3.1887434 -0.39306253 -1.7785422 3.092388 -1.6910172 -1.9359994 -4.6945786 8.383556 -4.7221355 1.3636315 -5.025312 0.27158654 -4.9616375 4.226973 3.1455908 -4.6272936 3.2583754 2.787242 4.9707603 -4.6102057 -6.0613256 -0.3353725 -6.161818 -3.5165744 -8.131702 -4.014765 7.51713 3.450507 -0.12937212 -2.6307034 -3.176103 3.2966363 0.37969482 0.1347858 -4.491145 -3.3432713 -3.7848146 6.288301 -2.9114668 -0.066990435 0.09278965 3.5994613 -2.500564 1.8820717 3.3211558 -2.391446 1.3480848 -0.14909925 0.79677784 3.282012 5.1913266 5.418133 4.678044 -5.404834 1.6877725 0.6751476 1.3265942 -0.35418066 2.646382 4.944797 5.1552444 2.259151 3.9191625 6.3168874 2.6678367 5.326024 0.90170664 0.13109446 -1.4459374 4.805679 2.331495 -3.6110613 -2.7714179 -1.6024597 1.871868 3.849847 2.0115128 -4.7110276 -4.117975 0.9852643 5.1905 -5.0554767 -0.90823376 -2.2018244 1.4146763 -3.7239664 -4.228799 -1.0071851 -2.9557056 4.72233 -3.7585328 -4.4614944 4.480734 0.3282253 2.6067472 2.1112382 0.9298393 2.3528812 0.9857763 -4.4760184 -5.107488 -2.8511288 -1.9966475 1.5756761 -4.609471 0.70526487 0.17443338 3.0571237 -2.7742271 -4.735129 3.5860581 0.427036 2.8164601 5.4220133 -0.80638385 5.749687 4.873652 -4.079616 -0.43728203 0.47916186 -6.8192234 4.3706985 -6.4588404 -1.0862107 -6.219319 -1.6321349 0.0919255 -2.9579282 6.0786624 3.857387 -2.5771675 -4.084742 -3.8756435 0.5069549 5.084951 -5.697915 -2.5229027 -3.923815 -3.7756126 -5.9336734 -8.110406 -3.9812782 -1.2313858 2.493174 -1.0742998 -7.5964994 -9.166413 -3.7511377 6.706482 3.219577 -0.0676743 -2.8509374 8.707081 -3.3572838 -3.536124 -10.059145 -1.2985867 -3.089012 -2.7870457 5.56101	Cembrane is a 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12.
46173287	6.799837 20.860617 5.522827 -8.185641 6.956551 -25.68613 -6.320842 16.236074 4.990983 12.931679 17.61858 -13.403752 -1.6181302 10.12835 8.099638 -10.372577 6.3562484 -1.11504 -31.839691 13.476749 -21.881857 -17.903234 -17.518602 -16.759771 -14.940942 5.3399854 3.7547545 17.052248 -7.9544535 -15.538146 -2.3569372 -2.3666453 3.721705 15.144931 16.976837 8.861981 5.9432764 17.039331 0.022774585 4.428096 -15.010025 1.7175667 -2.466473 -8.978643 -15.802642 0.7993405 11.402798 -2.0249345 -4.315526 7.6790323 23.950977 -1.6594028 13.137821 10.071125 16.188581 -4.7847223 0.9967026 -4.468017 -11.187646 -10.824264 5.2876444 -9.656978 8.166272 10.705263 -4.072413 0.12760632 6.959499 2.1393247 3.4033875 3.8137724 0.6609918 8.510861 -18.80859 6.798106 -2.5386739 0.9497943 -19.849234 7.943904 7.871584 8.132199 -6.421175 -12.137837 -1.1823305 5.76743 1.3361099 -3.3452296 12.089513 7.0928946 15.98846 -7.7533503 -4.545107 -4.208602 4.9502087 4.2523394 -7.4179068 1.1118739 14.956293 -1.9401859 1.427099 2.124414 7.801708 6.42395 -11.494511 -2.1157422 0.5479541 -3.9442215 0.36487442 -4.6492457 7.9339576 19.235315 -18.172628 -7.2962523 -11.484002 -2.2752335 17.710194 -1.3782537 -0.8920002 -0.9577928 13.110708 13.020081 17.692976 -3.9637861 -26.08907 -1.5069351 13.844751 -22.793907 27.8218 15.792269 -1.6958796 18.867418 12.563448 1.22801 -19.05972 17.757896 24.940231 4.428757 5.9995327 -3.4397993 23.836994 16.795923 -0.374115 -6.865655 3.3364487 17.069386 29.090864 -21.900312 -3.6036568 24.495419 -22.194872 3.3253145 18.303892 -0.6860665 -25.494604 1.6873066 -5.7945566 4.726939 18.227184 17.738647 19.171791 -13.393513 -11.970704 1.7673496 -20.427324 -10.419414 10.254444 -13.486358 29.942425 11.46888 -18.972984 -3.8416157 5.891094 9.645433 13.596241 -7.703981 3.6676772 -8.041081 22.317112 8.782021 0.5178962 -3.9265866 5.0432925 -1.381577 -9.038068 -3.8732483 11.547679 -0.38298988 -5.3658876 -2.043963 1.6303637 -1.1996334 15.986098 9.7998085 2.418199 -3.6465752 -10.997418 3.2560883 3.6712456 -4.941163 -4.6080294 -2.711983 -8.435336 -14.763221 10.8415365 18.356915 1.8352315 4.716271 3.6049044 -3.6153595 15.775153 14.762098 2.1306257 5.5643396 -0.74067265 5.4724836 1.0204731 10.813162 -5.1371365 8.6836 11.591008 -1.4539397 -0.8888987 -12.0025015 -10.379295 5.312082 -17.053911 -11.096672 -0.24280117 -0.8202621 2.1637487 -4.8112698 -0.7700449 16.543787 -4.5270357 -6.2440643 0.24656463 1.8766136 15.099821 -4.719851 -0.37652797 -4.9057508 7.988595 -1.6331466 -3.248351 -6.6230297 12.054634 -3.0125046 4.302305 -5.6867046 -4.1574793 -0.27560246 13.489597 10.298287 7.3352933 -1.3450602 -4.815215 8.502948 4.855577 -20.47277 -2.8482847 -5.5842276 -1.9824147 -8.323232 -4.7998786 -1.7642395 3.6101222 -5.2259965 4.362966 5.5585923 9.154727 -3.57267 2.2928374 6.317328 14.7436905 3.006581 25.231956 1.0968632 1.8472928 -10.789974 -0.27211088 3.797667 0.892053 -10.514244 -10.628803 2.8987215 13.79063 -10.681439 1.5676448 -7.6541 8.471734 -5.6680694 16.812294 0.8060012 15.75619 -6.8156 4.399197 -16.747149 -2.704206 8.586865 5.9392576 8.1861315	2-hydroxybenzoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of 2-hydroxybenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-hydroxybenzoyl-CoA.
668	0.9681116 4.363221 0.71052194 -0.8813096 0.06315544 -5.125861 1.192324 2.5455086 0.7244859 2.6786978 3.0001178 -2.6641283 -0.6493854 0.5061418 -0.06002128 -0.58926076 1.863425 0.4154232 -5.531118 3.5113716 -2.5851912 -4.4710073 -3.7340083 -2.2293963 -3.0984302 0.95115286 0.6877959 3.586396 -1.9038897 -2.035934 -1.3609979 -0.36609778 0.88944775 2.0013943 3.220992 2.9826174 0.2598544 3.8804965 -0.97675174 1.1091588 -2.3742106 1.1789074 -0.5046142 -1.8702313 -3.462659 1.1819916 1.6440653 -0.12936346 -0.83995 1.2436941 3.1087162 0.04100267 1.6467252 1.7139105 2.9987497 -0.976512 -0.5833119 -0.002536196 -2.0541618 -2.3531735 0.39884645 -2.6338973 2.4474094 3.9082618 -1.0430009 0.91061896 0.26291192 0.0135882795 1.9937887 0.92744553 0.5852882 2.7808566 -3.2129984 1.8701671 0.36139184 0.29222184 -3.2524188 2.4150655 -0.123681515 0.966944 -0.87861264 -2.4539819 -0.8386563 0.02161482 -0.33273077 -0.8780749 3.1887095 1.4600583 3.8586323 -1.1896183 -1.0008351 0.16413085 1.743086 0.6116089 -1.0516529 1.0308194 3.540266 -1.0696111 1.2290246 0.0636421 2.995461 1.5292068 -3.7186286 -2.424278 -1.9377242 -1.3226948 -0.4890325 -0.45667282 1.8624059 3.5501666 -2.2038848 -1.4173169 -1.5939153 -0.026577502 2.856377 -0.98026145 -0.7507639 0.08269026 0.76940906 2.1388385 2.614314 0.7719394 -5.963772 0.24962625 0.7687258 -2.8633273 4.180852 3.63073 -0.6909075 3.3581173 2.3653378 1.2832425 -3.8875072 3.8154354 5.534749 0.22673854 3.409019 0.52306277 6.339429 2.6518867 -0.67005163 0.421319 -0.8800582 2.3111076 4.872912 -5.519494 -1.7422816 5.115419 -3.095799 2.1251729 2.9793808 0.9791198 -4.293126 -0.68987006 -0.48407817 2.5820796 4.794726 4.3141384 4.7400846 -1.563805 -3.7268255 0.80003285 -4.038694 -1.5537789 0.6074789 -2.2561288 5.9471784 0.85772276 -3.6065989 0.4181814 2.002464 3.2908363 3.2145116 -1.0441724 -1.2559872 -1.0648327 5.813754 2.8849351 0.3450632 -0.9201682 -0.44227403 -0.37354603 -2.7162652 0.1609532 2.7272682 0.72736746 1.1580396 -0.4451537 -0.08254048 -0.013848171 2.4097009 3.5290534 1.9016579 -1.4009295 -1.1010809 1.998456 2.9713647 0.39926657 -2.3304856 -0.7387991 -3.8129506 -1.423967 3.3311682 2.5855033 2.0436656 0.86015177 -0.08759844 1.3500746 1.8249489 3.9656458 0.94097656 -0.043171305 -0.40753195 -1.502175 0.47859034 0.06511152 -1.8942581 1.2661227 4.350118 -0.13031033 -2.2442496 1.1610863 -1.3624551 2.456033 -2.4805348 -1.1553401 -1.444237 1.588981 -1.4679139 -0.23336177 0.64452606 1.4885217 -2.0193484 0.028069995 -1.1439489 -0.70713866 2.5682263 -1.4339243 -2.420959 -1.5488591 0.3597172 0.63876283 -0.596658 -0.40059248 2.8270733 -1.1008846 -1.6716588 -0.20751318 0.60615313 0.25605237 2.3427997 0.5587145 -0.41823745 -0.38298035 -0.041420426 0.057244927 -0.010086447 -3.1504958 -0.79963255 0.22465757 -0.80445087 -2.7592492 0.45963177 -0.43871135 2.177602 -0.9189573 1.9648883 -1.2306683 0.28688118 -3.1782873 -0.4304842 1.947033 1.8554609 -2.2728717 4.099037 4.1548314 -1.8424946 -4.6030765 -0.14154145 0.858066 0.6548949 -0.89440453 -2.1885679 -0.7609558 1.4996018 -2.8243206 1.1886585 -0.7028481 2.2062125 -0.3356737 2.147729 -2.1580396 2.2602034 -1.2619063 0.46323025 -2.2916312 -1.1825706 1.6016282 3.0437515 3.2836041	Dihydroxyacetone phosphate is a member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alpha-hydroxy ketone and a member of glycerone phosphates. It derives from a dihydroxyacetone. It is a conjugate acid of a glycerone phosphate(2-).
46224568	-2.2005076 16.606888 5.0232887 -1.2888235 -0.2800128 -28.80344 1.3831285 0.8316795 14.92434 4.6039205 0.3571763 -7.243038 -13.711342 11.42857 5.1477733 -1.2906171 6.706188 -8.585779 -35.39388 17.265774 -10.830601 -20.534153 -16.149553 -7.805942 -13.972101 5.207736 2.8650525 9.130195 1.7307878 -7.61913 3.7093801 -3.0488126 3.0117154 12.199926 24.585398 1.4044495 -5.0344424 14.173853 0.19490582 -1.0014515 -16.559507 4.2431793 -4.2428703 -1.1360883 -7.03146 -0.19602937 -0.62562495 8.81285 -3.2386968 26.826826 11.200559 -3.148967 12.639563 1.0612757 19.145689 0.98926693 -3.3205376 13.29625 -6.108437 -4.6602893 5.402667 -12.464221 4.4193053 12.639058 -6.8833227 -1.2409382 7.184349 5.317759 -0.5340782 -8.449697 0.6306683 8.604684 -12.736935 6.3378024 0.9173663 -5.883023 -20.861261 16.559587 -0.8654407 4.878108 -11.432428 -10.231349 -4.6786947 3.1064475 6.2872252 -3.8581572 15.315873 4.9122863 13.77386 -5.449761 -1.4043643 -4.414964 -0.49257386 1.5324812 -1.8763716 -3.456111 11.911144 2.8382373 1.1906935 -3.525298 14.327846 0.3816148 -18.632196 -3.1408412 12.745594 3.6730974 -1.3956616 6.315386 3.1839368 5.5814476 -10.317219 4.421752 4.5561023 -2.7447808 20.26567 -11.759448 -8.945754 5.8825593 14.854015 9.266546 12.232055 5.5050406 -21.199183 -4.2963576 7.1156073 -24.491018 20.266659 14.025043 -17.344177 10.828907 0.94565004 6.025415 -16.003904 19.65434 31.102177 3.862334 8.547783 -4.002037 21.846014 16.809595 -10.075791 -0.34437975 5.4733467 6.9540977 29.896425 -12.399201 -9.4396305 21.79144 -17.037003 2.9726048 13.811982 5.8460584 -15.511946 4.2927427 -0.7220844 9.8062935 26.78055 15.693159 25.174194 -7.7201324 -21.732471 2.0244899 -12.6066885 -1.4521194 8.114515 -3.6468043 38.371933 6.5373664 -12.323722 0.5213074 10.781766 15.326236 11.134438 -5.5563283 -4.7655296 2.5577223 20.009153 16.730915 -3.7981427 -1.1745006 -14.667932 0.6792947 -14.83889 0.6622152 4.4753585 -4.1079016 7.2865205 -9.836209 5.96381 -0.5868892 9.3002615 10.019602 4.1311307 7.196619 1.3303912 11.197174 5.241128 2.5894513 0.7952168 1.1359177 0.7096456 -0.95395416 10.310239 17.155983 9.757719 -0.45869887 -3.6152232 -0.6168638 0.8780298 11.509511 6.059333 -2.2073565 -10.636962 -3.6987367 -6.8574505 10.506484 -3.3165696 2.9299312 10.001454 -8.724027 -4.0246344 -3.9541352 0.49316013 15.123758 -8.156979 -14.900767 -12.408111 4.7929354 4.172585 4.918361 1.4049779 5.0442147 3.23867 2.8708105 -1.7568926 -1.7091955 16.354422 -0.12914144 -18.09974 -9.798934 -5.0759435 -3.1686013 -2.0702293 -2.6424756 16.52525 2.498931 -1.3568852 -9.549492 -2.003234 -2.680687 6.4292035 4.8192363 -7.704218 9.101189 9.867125 10.610026 0.5881196 -21.407393 -8.84458 7.2589602 -9.620275 -7.6544514 4.9937525 -0.11420251 4.718661 -6.1004086 10.844334 3.4322648 11.52795 -4.3561225 1.3979669 3.047783 -1.4101381 -3.5075989 22.364267 23.199327 -2.3097372 -12.181408 8.606432 8.133645 3.8852785 -4.7247744 1.161788 0.61712253 14.894353 -12.064907 -9.221812 -5.2470746 15.565683 3.6828291 4.3969846 -10.135512 24.695833 -5.053952 4.2003984 -19.800455 -4.9488816 -5.315625 11.989241 6.5395937	Alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp-4P is a trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is an oligosaccharide phosphate and a trisaccharide derivative.
24772978	-0.10046333 13.096126 3.3774676 -1.189251 1.1055102 -24.87088 1.9392793 7.338995 13.391609 3.8260064 6.9071827 -8.759745 -6.794334 10.716852 1.978962 -5.817721 2.9137335 -4.978313 -26.86194 13.801293 -14.0869875 -17.189348 -14.788212 -7.836938 -11.827438 1.0347799 1.5122362 10.877202 -2.2744575 -11.085109 -0.19759111 -4.742776 3.3767812 10.328765 19.157637 3.4317102 -0.032822102 10.9415045 -0.23841108 0.9992975 -10.130193 5.96485 -2.5664427 -4.6942034 -9.267823 0.09409643 3.6592984 4.4673934 -1.8252625 12.418232 17.560701 -3.8041666 10.1650915 5.8407683 16.393824 -5.0170417 -2.624345 1.6128889 -9.44658 -4.105669 4.004126 -5.9828653 4.5181494 7.339025 -7.235215 3.7442074 6.976947 4.295431 5.0772114 -6.560459 2.9084308 7.744244 -15.56663 4.2930446 -3.4358027 -4.0320954 -20.553814 10.707867 1.7306815 6.2134857 -8.924717 -11.704137 -4.0549126 2.5568805 1.6275423 -4.055478 11.749284 8.378672 11.090771 -5.03018 -3.6995966 -1.4625087 1.8878872 4.920075 -8.228637 -0.4152561 12.65329 -0.40601638 1.1239636 -2.341594 9.168092 2.820115 -16.099497 -2.5245056 4.768573 -0.9106262 0.96428156 -3.590846 2.236755 12.131604 -11.497133 -2.595868 -2.4982047 -0.84037846 17.579565 -4.8331304 -1.6760669 0.85628796 13.016447 9.132941 14.134155 -0.29299092 -19.485327 -3.9478455 10.014983 -21.90634 24.033491 14.245966 -5.666018 13.5232525 6.1517577 4.3568497 -18.212856 18.107426 25.463135 4.303339 9.804988 -1.5804685 20.896748 16.117126 -2.6068616 -3.5481486 2.4618688 9.181559 27.980406 -11.215433 -3.8052576 22.725742 -14.190946 0.73631215 11.767816 4.4483395 -20.89762 0.3689212 1.6564316 5.27406 19.901178 12.872841 19.162941 -7.341933 -16.710272 2.1297944 -17.262619 -5.4920483 6.617811 -10.753607 30.367857 9.29645 -16.916662 -0.9326738 9.000206 12.216045 10.713833 -4.97006 -2.096365 -5.1710176 19.670748 12.248524 2.5523813 -1.497148 -5.537725 2.6026459 -10.609342 -0.5286072 4.23385 -4.855064 -0.37287664 -4.6111636 3.5615752 -2.8484242 12.547156 9.00479 4.977728 1.9025016 -4.813998 6.185494 5.0078616 -1.5948985 -3.5476277 0.5134716 -6.780909 -6.4731846 7.8573728 16.918995 7.8693404 4.2528415 1.737748 -2.1961648 5.9684396 11.151442 2.6693738 -3.822158 -7.4441504 1.5751028 -4.208161 8.083824 -3.10909 2.9358282 8.337681 -3.66889 -4.0897336 -6.810524 -6.401509 6.488698 -8.885036 -11.123287 -8.139922 -0.44086224 1.3610638 1.2689487 0.017206684 8.300777 0.06965435 0.6497526 -2.294909 -1.9494512 13.319778 -2.7119138 -10.654768 -5.3179884 2.510611 -3.2195575 -3.6734557 -6.217771 10.756501 -0.83086044 2.8484879 -4.7395267 -3.4032354 -2.2341015 8.281132 6.259135 -0.71501625 4.262738 2.3007777 10.384834 0.4399196 -16.9223 -5.1042104 2.618046 -3.7943878 -5.1847515 0.32060614 -1.3137168 2.620239 -4.4041905 4.2771826 4.789184 8.479627 -4.307691 2.2982426 2.396059 6.7621436 -0.19061589 19.635168 12.59056 2.3507762 -10.341957 3.461588 6.170427 0.8038003 -7.816392 -5.8045454 1.5244292 11.710485 -10.436728 -4.2403455 -7.3680744 10.195754 0.7466934 9.109324 -4.8581905 19.389135 -8.424989 4.2231774 -15.009681 -8.195696 -0.78690785 7.7338686 6.9070535	UDP-N-acetyl-alpha-D-muramate(3-) is a UDP-N-acetyl-D-muramate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-muramic acid.
57339268	-1.6657422 1.6318613 -2.0894794 -3.4703147 -2.6230264 -4.6686287 -2.5996177 2.4608116 -0.421529 2.6117098 4.2548084 -5.035272 1.3886704 4.929773 4.387435 -1.2754226 3.4027689 -1.0112752 -7.625888 0.35532427 -1.3540227 -5.2482176 -0.5949815 -5.532181 -0.042439237 -1.463958 0.8857023 6.675744 -2.214867 -2.84141 -0.88828266 -1.3465483 2.9809747 2.1481247 1.7736094 4.1115794 0.3800675 2.016004 1.0438879 -0.18317848 0.026085386 0.5788813 -0.43564367 -5.7168093 -0.1837406 0.30505556 3.7939198 -1.2382202 -0.020724535 4.811339 4.717607 -1.7996656 3.1227415 5.100457 1.7019404 0.20305324 -4.39402 -3.2022004 -1.7318625 -2.2310674 0.48194343 -2.711267 -0.50347507 1.9321265 -2.761361 1.3275383 2.4187698 0.20232277 0.35260856 2.7143805 3.9094853 0.7559438 -3.5981615 -0.49106172 -2.518064 -2.0959144 -4.988098 3.5698855 5.4040995 1.9834216 -0.70211905 -2.7942371 -1.5068058 0.4630201 1.6470114 -1.0807253 -1.0082885 -1.1764771 4.3351417 -0.51375765 -1.2618515 -1.4835771 1.7505112 0.29078996 0.8419046 1.1370561 2.9760327 -0.70079184 -2.9763267 -0.9880639 1.1840488 -4.517673 -5.7280703 -2.3522878 1.0755155 0.42231584 -0.7328687 -1.4933686 1.9406359 -0.20680852 -1.180835 -0.57013994 -3.2752607 -1.3660882 2.6049988 -3.0733335 0.9863982 1.111129 2.4841914 6.3811398 3.3120773 -0.43909937 0.64640987 -0.47903243 3.434867 -4.7899218 4.0967317 4.358881 -1.9588752 2.2170732 2.904277 1.2460388 -7.745378 1.96817 6.8848467 3.2911136 -1.4654201 -1.4607841 7.9563727 6.35757 -3.8081977 -1.4509301 -2.8621223 3.4750524 5.656148 -9.572336 -1.8539253 0.63830644 -5.6691256 1.5433655 1.9688439 -1.8428013 -10.227012 2.5912468 0.9270663 0.44766557 5.3722177 2.7547972 2.8347576 -4.307314 -4.6902003 0.25005358 -0.35135412 -3.635009 4.2147393 -3.2114172 4.602214 3.9478238 -3.7460303 -1.5088949 0.9831682 3.1778388 3.7224798 -0.35450256 -0.72124463 -1.0992188 5.31389 4.4909883 -1.991628 -0.26620087 2.7909086 -1.7961105 -6.576265 -2.0509791 2.7229974 -0.7645272 -4.788169 2.073656 -0.01793136 1.0681942 2.890942 2.1957645 1.79807 0.6931559 -3.4834 -0.48348904 4.1610923 -1.4433914 -0.30433097 -0.2624286 -0.17502147 -3.8266363 1.4283284 3.2126553 -1.9024688 -0.46575227 2.0840788 -3.047808 3.2194495 1.6990367 -2.7346077 4.5290394 0.3609026 -2.6068583 4.2131453 -0.53977835 0.01032415 1.4758117 2.6223505 -1.5602157 1.1109599 0.10312426 -5.391735 1.6189758 -5.23574 1.3585892 2.2892225 -0.3527679 0.87159795 -2.3764825 2.0342257 4.7554665 -0.19372362 -2.543282 -0.46746784 -0.10877687 -1.4929408 -1.1662357 -0.70165974 -2.5524611 0.6485798 -1.5219789 -2.5172806 -0.36691752 -0.012865722 -1.155798 2.409861 1.2484554 -2.1900742 2.014986 1.7517582 3.0619743 1.6987005 0.59361213 -2.111271 -1.8786476 2.3891704 -3.5356033 1.1170118 -3.911152 -0.6579107 -5.5292244 -3.176214 1.6343817 -4.657335 2.0380661 1.2032748 2.3420486 1.0563823 0.99748975 0.66943073 -1.2998174 1.8846825 8.357375 4.4519777 -0.60867953 1.8385737 3.2337012 1.1184886 -0.2570105 -7.0796695 0.37985897 -3.3142414 1.9683602 3.8987565 -4.035661 1.5656067 0.23130812 4.8675957 2.033927 3.8591578 1.2541839 4.123073 -1.0113728 0.61748224 -4.1100163 1.9266124 0.32792282 2.9115212 3.250509	3,4-dihydroxy-5-polyprenylbenzoate is the dihydroxybenzoate anion formed by loss of a proton from the carboxy group of 3,4-dihydroxy-5-polyprenylbenzoic acid. The major species present at pH 7.3, it is an intermediate in the formation of ubiquinone. It is a conjugate base of a 3,4-dihydroxy-5-polyprenylbenzoic acid.
40424388	0.46725056 1.6221682 2.435095 -2.776353 -1.7183964 -2.534162 -0.983412 2.0022418 -2.3767664 3.788463 3.8589213 -2.190167 1.5625597 -0.40063626 -0.8467551 -1.6896814 -0.5831441 -0.51828575 -1.7364204 1.3934119 -4.4062185 -1.9944566 -4.9670563 -4.5667486 -1.165571 1.9066265 1.7486337 2.7962809 -1.5018471 -2.7777786 -1.8357491 -3.570697 -1.1023427 2.7445486 3.4148245 0.83740085 -1.4415014 3.548644 1.046783 3.343786 -0.78339684 -4.7006445 1.2236068 2.0239005 -2.0880806 0.20778725 0.7617963 -0.022141814 -2.9261343 2.1505587 4.881572 -0.6968006 2.7573528 2.9428372 2.0390675 -0.35566714 1.355553 0.62607765 -0.63896155 0.47978696 -0.6839771 -2.0449657 -0.30151182 4.5254745 -1.2775049 1.7676601 0.5489328 -1.2733524 1.4595561 -0.56745964 1.5335975 1.7235607 -1.8801467 -0.7495616 -2.6286554 0.38248122 -3.2833488 0.3519203 -0.6180287 2.440477 -2.887145 -0.75253516 0.13247603 1.8235947 1.2705374 -1.3627613 -0.25820777 2.4611125 -0.25995913 1.6166139 -1.3116189 3.3756635 0.27770936 1.5779799 -2.6595504 -0.8702857 0.3103956 -1.7995843 -1.093869 0.1791511 1.9726995 1.4356894 -2.003424 -0.9561472 -2.568697 -0.3105331 0.7655525 -0.9332037 0.1568393 1.6266592 -0.47959906 -2.3647056 -3.3861294 0.49679554 -1.141389 -0.7388857 -0.685403 -1.225235 3.290843 1.9601935 2.215034 0.015721587 -1.7175901 -1.4859849 0.9072473 -3.0016897 3.2273195 1.898627 -0.48046368 -0.68638885 2.7566466 -1.5366719 -2.7592607 1.9926791 1.313475 -0.45170784 0.09140914 -0.4754675 4.8573318 0.44276488 -0.8595013 0.13137446 2.1064959 4.484235 4.4328995 -2.6119933 0.5387503 3.5380607 -2.724499 1.6133897 -1.1260033 1.5719378 -4.096071 0.32667357 2.1499972 -0.6883212 0.32104185 3.265341 2.9030163 -0.8825857 -3.607286 2.4913557 0.08834402 -3.2678738 0.5750827 -3.1180558 2.2654648 2.3248298 -2.0279949 2.4916365 -1.1793444 0.94603926 -0.696813 -2.1202648 0.6821223 -1.2920002 5.2442675 0.44973695 -0.2269674 -3.1090684 3.2062151 0.61647284 -0.7549551 0.24380031 2.498451 -0.1697444 -4.2296877 -0.85483766 2.03136 1.8730319 4.004123 4.7790537 -0.77949077 -1.8554574 -3.7855523 1.8820447 0.6902449 0.8856532 3.042279 -0.0074235573 -3.8083782 -0.8691948 1.8197509 2.3546958 -1.5450295 -1.7542704 1.4749131 -1.5134207 1.2375678 0.8500222 -1.5158896 0.9581475 0.08726125 -1.114427 1.9509741 -0.009509727 -2.5004194 -1.6733571 2.3227563 0.72938454 0.4539238 4.1653714 -1.0780345 2.2630558 -6.679165 0.67096114 -0.97030246 -1.0157946 -3.0399342 2.1944354 -0.39608312 1.8136506 -0.33754933 -2.772974 2.6386242 -0.2970981 2.999294 -1.0479659 -0.2946068 -0.28651607 2.9811566 0.10983534 0.8596567 -3.1624787 0.38457987 -1.2811116 -0.28205326 -0.0518661 -3.305015 2.2836845 2.7543776 1.9153298 0.48336414 1.0411849 0.5581033 -0.47476906 3.7831287 -5.6061444 0.5642904 -1.1544613 1.5030441 -1.5690539 -0.92276335 -2.783832 0.17552188 1.4720424 4.2725167 0.7820926 5.5798764 0.11767033 -2.529458 0.21713416 2.988766 3.7398133 3.353191 -0.5484197 2.1708586 1.8963298 -0.89791405 -3.2267048 -3.3441172 -1.0689359 -4.161864 -0.080681585 2.8719096 -0.0591349 -0.99300313 -0.34327307 3.0800989 1.0231191 6.101542 2.0719438 2.2815533 -0.8383238 0.7768619 -1.4535904 -0.12943354 0.45929796 2.7571945 1.1263438	S-allylcysteine zwitterion is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-allylcysteine. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of a S-allylcysteine.
20640234	0.052026547 0.5759878 -0.5499167 -1.0606543 -2.1981006 -2.7707002 -0.5369715 2.3385408 -0.9931816 3.065517 0.5125734 -2.6696026 0.5885402 -1.1517268 -1.3995183 -2.3319125 4.2694993 -0.76642823 -5.152646 0.8210592 -1.9577465 -2.418944 -0.5122583 -4.124099 -2.0048404 0.85505164 1.2136205 3.6783423 -2.452521 -2.9817588 -0.9717581 -0.14953046 2.2725434 5.1449275 1.5938781 1.156044 0.036218345 1.9756899 0.6553258 3.5348186 -2.1731777 0.30679947 -0.1704464 -1.7896249 -4.364575 0.33065507 0.5247478 0.75076735 -1.615204 1.9547173 1.1400776 0.84269524 1.2914109 1.5458045 1.5551934 2.947016 0.72479755 -1.0707929 -0.4556827 -2.8179038 1.6857244 -2.7670636 2.2554004 2.6466355 -1.8164024 0.4894303 2.6278396 1.3445395 0.9590383 1.7739882 1.3696359 2.755776 -4.908458 0.807441 -1.0341568 -1.0705369 -1.1409575 0.11518414 1.8296412 2.3869767 -1.7067728 -1.5459057 -1.725466 2.730167 2.2673287 -1.2393799 0.62886345 2.668139 1.8174095 0.53050274 -1.4436346 0.076049015 -0.106191814 2.3594542 -0.84618324 0.5197573 1.6995795 -0.5801705 -0.34534094 1.2708533 2.392135 0.8097213 -1.0006611 -0.5285112 -1.1612741 -0.4493156 -0.42332435 1.7559344 0.98246026 3.263197 -1.1448896 -0.57898295 -3.2356951 -1.2168791 0.14949279 -0.5368426 1.5510471 0.9127784 0.75318545 2.6868842 0.3913117 -0.46709755 -1.1012561 -0.5428982 -1.2698612 -1.757794 3.2892327 3.327948 -0.08101323 2.9154532 3.0887713 -1.3151038 -2.8085575 2.2084918 2.4601572 0.23434809 -0.7897711 2.1475022 5.67088 0.23248266 -2.3516908 -1.2790868 0.83112776 2.7955863 4.2039647 -5.8058143 -2.8783693 3.289553 -3.8363953 1.3950074 0.769431 -1.6759167 -2.7216597 1.5815563 -0.65792674 1.3912075 3.2223625 2.8789034 3.7790196 -0.75874674 -3.4355378 0.18343212 -1.3843424 -2.7045102 -0.5693525 -1.7460921 5.552777 3.8608515 -2.102901 -0.8858688 0.12697583 2.6701145 1.6626127 0.3006588 1.1233001 -2.5612311 4.906594 3.7673717 -3.1220489 -2.2715745 2.8571327 -2.6523855 -2.557813 0.0770398 2.3685565 1.072334 -1.9866624 0.73957276 1.7152104 1.3254423 3.8491502 2.5812285 1.3956124 -1.3825365 -0.6118948 2.3235886 1.7378043 0.24563488 1.1748581 0.1999766 -3.3642793 -1.5308596 1.0372936 1.852055 -2.0028691 -1.3634148 0.87282073 0.30944684 1.6352296 1.1577252 1.33479 2.0669076 0.31624317 -0.767344 3.0815256 1.4348751 -2.786355 0.44319776 3.342673 1.3819044 1.1255327 -0.08804215 -3.0498621 1.6985446 -5.695417 -0.6875788 -1.5189958 0.52752465 -1.3029041 1.2547936 0.78353804 2.4655993 -2.604025 -1.101033 0.2667839 2.873094 3.4310338 -0.5827461 -0.40202427 -1.4309392 1.2942314 1.5477936 -0.76207614 -0.009149145 -0.11065943 -1.7677209 0.83018553 0.13784787 -1.6092626 0.35093907 3.289183 2.1140904 -0.2618986 2.613851 -1.50644 1.537943 2.1045778 -2.8198454 0.56635684 -1.6198443 0.13864855 -2.134975 -0.7387085 -1.3466175 1.1654891 -0.12785573 2.4413922 1.0991251 2.1946611 -1.3229724 -2.1534445 0.79333854 2.4462082 2.2986836 2.5018687 -0.46265054 -2.6799905 0.049540594 -1.6211092 -0.6582343 -3.4002664 -0.61539143 -1.974789 -1.8653551 1.6704714 -1.6387546 -0.16080894 -0.37469554 1.847036 0.17837662 4.904162 -1.3773539 2.994657 -1.3366847 -0.67008126 -4.299849 1.570142 3.1471066 2.7848887 2.042767	2-methyl-L-glutamine is a non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. It derives from a L-glutamine.
87595	0.8736969 1.3623698 0.25074938 -1.5978644 -2.3192072 -1.7543119 -0.46534973 0.8089381 -0.91232324 2.6356747 1.0984042 -0.63457453 0.7751148 -0.11716616 -0.4528727 -1.052416 0.7327562 -0.9183287 -0.9024927 0.5113451 -1.3371925 -2.4057267 -2.2628334 -2.1953368 -1.6829367 -0.44389266 1.3879963 2.6998262 -0.51046914 -1.2062255 -1.2539306 -1.4137044 -0.23640546 0.55503464 1.371009 0.73392403 -0.34911385 1.3734014 0.42868066 2.2654293 -0.36553916 0.49937594 1.1071291 0.20831104 -0.37525195 -0.009664893 -0.028919175 -0.5325159 -0.8895331 0.309218 2.831775 -0.79093826 1.3219968 1.5793037 2.1253364 0.5472986 0.37781626 0.0034302473 0.012562633 -0.051399633 0.770185 -0.55395794 -0.43044704 1.603753 -0.91304237 1.8987602 1.1129342 -0.63577795 1.6517036 -0.10203317 1.6066023 2.0225348 -2.561903 -0.7424418 -1.1069088 -1.1563209 -2.9560328 -0.28136373 0.33524704 0.3402396 -2.2425983 -1.5049052 -0.5874829 0.6172662 1.3935956 -0.97379947 -0.16112746 0.6455294 0.46669954 0.76713055 -0.6433283 1.27693 0.18605916 2.1447637 -1.3292292 0.15238771 1.6012437 -1.3404413 -0.58953214 -0.6990105 1.9963492 -1.1576506 -1.6193376 -1.2517864 -1.5007701 -0.3572058 -1.6748666 -1.0971463 0.62804604 1.6491909 0.0062857643 -0.91094553 -1.6242007 0.6284104 0.254935 -0.35653698 0.6758791 -0.05349309 1.0878892 0.8507057 0.6237258 -0.77263117 0.21220854 -0.87946296 -0.22859693 -1.4287735 1.5820054 1.5343925 -0.08163745 0.41727978 1.0069563 -0.25873938 -3.163669 1.5385131 1.2282913 0.50235504 -0.061799876 0.29309434 3.6676877 0.35313398 -0.7010431 -0.6283991 -0.84209967 2.244297 2.1505225 -3.735608 0.3478828 0.92920643 -0.78066885 0.8349297 -1.1890872 0.24568091 -1.9815652 0.34083074 2.1767397 -0.28760663 1.3558843 1.6866968 1.5584979 -0.37716898 -2.4704432 1.3711267 0.13320196 -2.4202375 -1.0533482 -1.743385 1.3402363 1.7461371 -1.9541043 0.81025374 -0.31019136 1.1547986 0.23983297 0.5522833 0.20707867 -0.9688542 2.1961102 2.285718 0.83424306 -1.3949702 1.9947474 0.08593236 -1.3452888 0.008017838 0.77157235 -0.87825453 -3.4400828 0.49579078 0.8873116 0.5367312 2.1259315 2.4601417 0.9816167 -0.43103743 -1.4778761 0.18449557 2.0691776 0.5120398 0.5713106 0.17299499 -2.2376313 -0.73940635 0.82995737 1.9964936 -1.1848376 -0.9908949 1.6803781 -0.19187306 1.6261528 1.3712376 -0.25872636 0.3719396 -0.30813205 -0.8980707 1.5546367 -0.13894132 -1.325378 -1.5795726 1.8019214 0.9380943 0.46994582 2.4244933 -1.6447439 1.4541461 -3.0815086 0.82744086 -0.07878548 1.2198051 -1.5962573 0.8359078 -0.10614191 0.9860611 -0.3914421 -1.66976 1.3807325 0.42564785 0.82381386 -1.2247822 -0.9097596 -0.90385294 1.4950436 0.91538817 0.051630378 -1.4141097 0.18068886 -0.9866406 -0.13562422 0.7461382 -0.70912325 -0.12224592 1.062401 1.1791391 -0.66301256 0.426452 0.08865787 0.27236155 1.1967494 -1.1830233 0.7642844 -0.5146944 0.100869596 -1.5232266 -0.32095385 -1.9279411 -1.4929252 1.0984068 0.2824309 0.6195689 1.0568655 -0.98102 -1.8116901 0.66744137 1.5542319 2.1575537 0.14949876 -1.5373609 0.3773062 0.26136422 -0.5149033 -0.4130497 -2.7436876 0.5456524 -1.0595876 -0.70537215 -0.11027348 -1.2032031 -0.19095974 -0.4108289 0.50301695 0.3609202 3.2740195 0.27042365 1.3140454 -0.2221228 -0.5378343 -2.1045296 0.17602414 0.29531506 1.4564441 1.1560907	Methacrylate is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid. It derives from an acrylate. It is a conjugate base of a methacrylic acid.
4668904	2.413677 5.4729495 0.92025566 0.23476228 -0.6442897 -3.6184504 1.0017375 2.918718 0.82966745 2.583415 5.264257 -0.89332086 -1.2692796 1.5407101 -0.69878083 -0.45916644 1.862384 0.49207127 -6.5504045 3.735486 -6.0857134 -4.3489823 -3.7952063 -0.63746643 -5.058317 1.2025809 -1.4001871 2.9606035 -0.57229006 -1.4176468 -3.0175288 -0.2350842 3.6250486 3.6127331 3.5475318 2.8322842 3.0546103 1.653103 -0.3176638 0.8744859 -4.1016507 -1.1696832 -1.1378546 -2.9174283 -3.1214938 2.674577 4.053022 -3.3663232 -2.520545 -3.3500984 5.419617 -0.8149463 4.0850654 1.310594 5.335148 2.1248224 -1.1406049 -0.9416654 -4.4885697 -2.4561694 2.7332978 -1.671999 3.062033 4.0718784 0.68718004 1.4030299 1.3213712 0.6511426 2.1280887 -0.020136341 1.10297 3.4381635 -5.1675515 0.92960835 0.25842047 0.47440588 -1.8930128 0.40041363 2.1786318 0.2880099 0.79641646 -2.5940316 -0.29081577 -1.9461762 -1.5391787 -1.3778375 4.5540867 3.5676334 3.0746999 1.0035213 -0.679096 -1.3408387 1.1194091 -0.11165092 -4.1509175 2.5948877 4.580956 -0.4019984 2.4034975 0.70117086 5.78466 2.934617 -3.2479947 -1.3722546 -2.6871867 -1.8500372 -0.16769186 1.8100363 3.4943106 5.2663813 -4.4658484 -3.3330545 -0.3368298 -0.6301891 2.2076907 1.7812402 -1.3903092 -2.9568412 1.0985447 0.07137096 4.0956974 -2.3216414 -8.329442 -0.114887565 0.11302951 -2.442788 4.4607024 3.2834249 0.20414598 4.2289724 1.3980503 -0.34045708 -5.010651 3.589698 5.1530433 0.9922559 5.640913 -0.5872357 4.50059 0.129272 1.5064131 0.14825556 0.4132052 2.5093768 4.479621 -5.2731757 -0.89368033 6.7399797 -3.1213822 0.5640695 3.0935006 0.070399046 -5.350273 -1.3481337 0.7646599 2.6003852 4.5241294 3.3768759 0.7496837 0.30030385 0.5351718 1.7495728 -6.2594724 -0.849692 -0.28995305 -3.6313303 6.478651 1.4917338 -4.480909 -1.1364015 1.7877994 3.6239064 2.9040804 -2.7310498 0.595142 -3.221988 6.226269 0.10650266 4.057616 1.1938074 -1.1465632 0.41038486 -2.0257883 -1.8636595 1.3599198 0.34162885 -0.30806458 0.37597907 1.5415567 -2.0668235 3.2251909 5.082083 2.0387747 -1.6350442 -2.4718835 2.0054483 3.3395367 -2.8947554 -3.9688036 -0.6666893 -4.0398593 -2.848046 4.749881 3.3584735 2.6982768 2.102287 -0.6914992 0.30248773 4.070094 3.4364095 -0.801646 1.7649664 -0.056748517 0.86809385 0.030985294 -0.4516626 -1.0184808 2.8884263 4.232232 2.1559176 -0.9705441 -3.5859048 -1.1163915 2.1255655 -1.2056787 -4.4853244 -0.20272605 -3.1166823 0.6402644 -1.8277493 0.95884794 3.7550545 0.76794523 2.0121093 -0.40568003 -0.7445434 2.8206022 -2.476542 -1.1294444 0.114794776 1.7910666 -0.81073886 -0.8953802 -0.7517903 2.692733 -0.4170255 -0.23402858 0.99669945 -0.44255662 -1.2913672 1.0684425 1.5926527 2.48495 0.80301166 -0.615046 0.74561334 -0.09284869 -2.152235 0.51775384 0.8755188 0.39268512 1.1606879 1.2393086 -0.84508324 2.0613773 -2.4189808 1.6314658 -1.0085815 1.4641756 -1.3498173 0.4892359 1.9019246 3.8621595 -2.7509947 5.4205427 0.70933646 0.46953738 -3.0214581 -1.9193616 1.3255428 0.67867637 -4.0298724 -5.5631924 -0.40480626 1.6133225 -2.479852 0.5104442 -2.6675107 -0.62347436 -0.11154116 2.8513737 -0.35776722 0.58886796 -3.7557328 1.5766877 -0.28541318 -2.3080602 6.2621603 3.2639253 0.5549279	Clondronate(2-) is the dianion resulting from the removal of two protons from clondronic acid. It is a conjugate base of a clodronic acid.
138911115	6.5186477 9.140636 -0.6697047 -1.8704948 -3.3507707 -5.449322 -8.980623 -3.090302 -0.616769 1.9046823 6.8125935 -3.1896176 2.08821 8.385503 1.9897722 0.5902062 8.672335 3.0992522 -5.610479 5.318326 -0.81280756 -1.6662151 -4.6655416 -3.3188493 -4.0406227 -2.7572794 -2.1456738 8.245248 -3.238756 -4.0027447 0.8513377 -3.2775898 -0.14060242 5.9103994 4.8370266 -0.003469415 0.10980486 6.2587967 -0.84539944 -1.5613323 -4.1513553 2.5518186 6.744785 -5.740208 0.8608731 -5.6639495 2.0789523 -1.9051687 -1.8192661 1.4134253 8.400362 -5.1637263 3.164423 3.3726902 -0.84001184 1.9373431 -1.8701968 0.49094033 -4.5468245 0.8185333 2.9447565 -3.46003 -5.479356 11.779567 -0.30789596 -1.5764486 -0.85363454 2.2575502 0.8210111 -0.31381327 -3.6255407 1.9165184 -3.8214657 -0.74235946 3.6584923 -2.358055 -4.4886475 11.352132 6.6027393 10.276929 1.1430751 -3.050765 -0.348358 8.229711 -1.0726072 -6.1807404 1.911623 -4.229635 10.821862 -2.3411949 1.7440201 -0.4350654 -2.7775688 2.3734381 -2.6261141 6.0234632 -1.0042609 1.1261449 -4.2359686 -1.745379 -0.39615777 -7.507337 -8.127819 -1.5717012 4.209325 4.4807587 1.6874446 -11.100988 -2.870321 5.8306756 -1.16802 -1.9178549 -1.3414867 0.22304846 10.486893 -2.4666076 -0.4558047 -0.9228416 4.4849124 4.376937 2.1721394 0.18470706 -7.312391 -1.1877245 11.794012 -12.535955 9.405139 1.8739666 3.6120212 6.4751105 2.5509858 -1.2470053 -10.511543 4.5952144 9.6507015 4.4988403 1.3491647 0.44284976 4.011626 8.386631 -3.9903572 -0.5867518 0.0771417 -0.25503802 4.697972 -3.6019561 -5.008326 5.4813414 -3.3007271 2.9940438 1.088406 0.90318155 -11.051341 1.2627609 1.8192348 -0.42911816 3.6043959 3.3760378 4.703063 -4.3416862 -4.1884 0.12976626 -7.3238616 -2.0957582 -0.874753 -1.540225 11.869024 5.3253856 -7.5597615 -2.9281142 -0.21639521 4.288348 3.5239272 -0.44577506 -0.23478524 -1.1117591 2.7005656 5.8169923 -4.3090553 3.0384102 -0.536697 1.6749679 -7.1423073 -2.6803968 4.8291483 -3.5830324 -8.503665 5.513564 0.09028745 2.2037392 8.457419 2.8436215 0.33293214 -3.726884 -2.2170029 -0.9710421 8.736075 -2.0712333 1.9593225 2.367642 2.6889906 -4.352669 3.228158 6.6578484 4.93226 3.3404355 4.603383 -1.01684 3.4154994 7.2007637 -1.489959 2.4537683 -0.060201615 -4.84066 4.78694 0.18256852 -1.3603277 -1.773351 1.6304883 0.5501965 7.035032 -9.284969 -2.6242669 -2.596187 -6.7980676 -5.8479548 2.3155334 -3.3102272 4.1338487 0.19533724 4.3231106 5.3520203 4.6361084 -2.3085506 1.8894391 2.9796698 1.2032542 2.0336835 -2.8075387 -3.2775486 0.81684875 -4.8326783 -5.0772395 1.9837525 -5.620406 -5.283121 3.0242867 3.5225885 -4.3671937 -0.5366913 4.8146305 4.491787 1.7945924 -3.3017924 0.52296424 4.1022406 2.165093 -5.711947 1.4775064 -4.5475607 -4.0344386 -0.36943018 -6.4040337 -0.69098693 -5.9538064 -3.9647279 -1.3237123 -1.2310777 5.6442494 1.9814726 2.7971325 -4.065504 -0.23261349 11.125849 8.712926 -3.845201 1.5118784 4.646238 -3.7732522 -3.8132203 -11.119272 -7.4211836 -8.187179 5.3382587 3.991099 -3.9775074 -1.3317311 -1.7670999 5.615114 -1.9882364 3.4380138 2.0038836 13.825836 -0.71958363 2.0146651 -7.3882866 2.2158906 -5.06868 0.85555315 7.284119	Lochnericine(1+) is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.
11373102	5.745883 7.831573 -4.6022787 -2.571236 -7.6686873 -2.4336078 -9.723625 -0.70865434 1.8938222 9.70663 9.592462 -10.822426 0.8583348 20.300598 5.6428556 -0.9858458 14.811698 -1.6169837 -10.992435 4.700891 -3.6099463 -12.182923 -8.202756 -0.13696735 -7.469031 1.3963637 -2.34105 17.322165 -2.1868703 -7.883956 0.75445306 1.0801891 -1.6822805 6.0895042 9.517312 2.1863344 -0.9814591 4.5165043 -4.304329 0.6812494 -3.586513 2.7575936 15.965555 -7.8444395 -1.1004919 -4.2880435 2.0737708 -4.1258297 -2.7249525 3.4828024 8.39374 -7.025157 3.1701005 2.874967 -0.7754947 9.95857 -0.5989775 3.931685 -1.3992032 -0.0048900545 5.8427672 -8.15154 -7.401405 11.573087 -2.5772076 -3.5421586 1.9814447 7.943234 -0.87346745 -1.0885249 -1.894735 0.64452815 -7.2376084 -3.593093 5.457594 -4.7474246 0.27429843 14.460017 8.18264 9.338346 -1.8940742 -3.1733263 1.6168907 9.892191 2.2107532 -5.0024896 2.6979208 -7.136116 15.360726 -6.501542 2.9297304 -2.4632726 -3.579956 1.0947509 -1.7653009 7.747759 -1.1301293 3.4847312 -8.660143 -2.37775 -0.5417999 -15.378395 -9.517955 0.40045023 7.5016565 4.821305 -4.1604986 -10.517777 -2.865881 6.178396 -7.7935095 3.501949 -0.80638003 -3.4666913 8.438125 -3.4396996 0.50723255 -6.657802 5.7158456 9.932247 3.101788 3.536912 -4.529825 -3.6738334 9.894606 -10.719872 9.255567 1.6112605 -2.4764192 8.050105 3.1200829 1.1323259 -10.92584 -2.2069342 11.243859 6.129448 2.3562627 4.15902 10.014942 10.556157 -7.1133494 -1.548997 -1.5623868 6.2685695 1.2915196 -8.004998 -7.436898 1.7178832 -3.6809747 -1.072777 -4.2304263 -5.2242613 -14.566033 4.36674 4.860665 -2.4679224 4.834326 6.3482375 3.3998652 -5.9260697 -0.56867445 5.022623 -5.047058 -4.8244042 -8.833332 0.87665737 8.399898 2.6180747 -4.822176 -5.6758637 -0.81798196 4.7585087 0.008405849 -0.36615264 -1.4059513 -3.8160655 -1.8657777 5.59548 -0.97056884 5.253774 -1.4948978 2.9254906 -10.108782 -4.1726446 6.2863474 -2.6116726 -13.068363 7.160411 1.3531727 1.7264291 8.414936 5.4972816 4.261526 -7.6126914 1.02334 -0.7822827 10.199528 -4.5590825 1.8369274 1.7576486 1.7478832 -2.754616 4.850648 8.8139925 2.1596577 4.91938 7.0672293 -5.7277875 6.5708504 4.9131885 1.5854592 4.6850634 -4.382884 -6.1537347 4.8125114 -1.0041319 -0.1480591 -1.5503384 1.9521911 2.2469006 5.962663 -8.063112 -4.697003 -0.90769184 -3.4690711 -9.410313 3.58146 -0.36416957 2.4990797 1.4591236 0.49257827 4.535371 7.7278533 -9.559897 3.7998228 3.4840424 2.5767105 -1.7896792 0.086711 -12.921565 -6.288655 -1.2862442 -8.353152 2.079266 -7.924356 -5.574798 1.0242265 5.742391 -3.5033605 -6.4862843 1.6295705 4.0471716 -2.253575 0.4068839 0.42749596 6.382115 6.386474 -2.7864363 4.3824797 -3.5733857 -7.952104 -0.7130051 -8.600475 1.8606917 -8.592186 -4.3894625 3.6360657 -0.9988056 1.1785656 -0.72493327 1.3819647 0.7595368 -4.824644 15.665666 5.033486 -5.060302 0.8205615 7.8181257 -1.5759373 -8.434556 -16.248745 -5.603208 -3.3102095 3.670903 1.3570241 -7.0882993 -11.179211 2.4991488 10.474426 3.785378 2.5091367 1.909663 13.205033 4.8335404 -5.467498 -12.3135805 4.603855 -3.3891883 -0.21630289 8.704636	Isoiguesterin is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a pentacyclic triterpenoid, an enone, an enol and a member of quinomethanes.
52921664	-8.596838 14.850759 6.1439705 -1.7957389 0.62925935 -44.42839 6.200391 -3.3108697 27.37592 9.733522 -1.720007 -9.514945 -24.434397 18.169361 13.051223 -3.8026192 14.294893 -20.981682 -56.439617 25.34898 -14.812514 -37.533676 -24.548685 -8.945258 -20.938015 5.8002048 3.9957895 14.834145 5.100879 -14.902812 6.6341677 -4.2013364 5.198799 20.257956 40.782406 -0.74154896 -11.887116 23.555454 3.1803849 -0.0029131994 -24.750141 10.082324 -5.3806686 0.60262775 -6.210382 -2.948829 -3.0638518 14.498144 -0.43799978 49.199554 16.256151 -7.719759 24.081684 1.0022713 37.565376 2.32435 -10.445198 24.293509 -9.157785 -2.5753644 10.0523815 -15.851226 2.2610424 13.346176 -14.948694 0.6446438 10.988699 11.30318 -0.7058377 -18.277357 0.44773945 9.24432 -28.376896 10.842797 -0.11014391 -16.419249 -41.9909 25.490015 0.121242344 7.96098 -26.604797 -14.943939 -12.088731 8.319531 13.659303 -6.9770336 18.869907 3.035922 17.797987 -7.993347 -5.555578 0.1386604 -1.5041548 8.334954 -6.155289 -9.572147 18.674618 6.8054667 4.0387177 -10.144247 23.560984 -5.4330873 -30.248064 -0.52153 23.676678 10.538416 -4.532817 0.102495134 1.4227788 12.393998 -18.933937 14.896582 7.9539623 -3.5809305 33.19963 -22.695532 -7.265168 13.428392 23.612305 16.926178 20.163603 8.498487 -22.80849 -9.090484 15.720291 -46.42679 40.27216 17.32493 -31.116642 18.397316 -0.7350925 8.683804 -31.347784 40.132343 48.48334 10.396149 10.346075 -9.063951 34.854164 33.203625 -18.535238 -1.8272717 5.9594517 8.611959 47.397804 -15.236391 -17.597303 36.868435 -30.280228 3.5061774 18.293842 10.14696 -21.549984 10.700038 -0.6989151 10.184206 42.10336 20.698423 44.346153 -12.386111 -42.236366 4.3680143 -19.044008 0.23812589 12.476474 -5.073179 62.713627 19.907581 -27.192322 -1.6646357 20.206459 28.37498 15.974886 -1.7935376 -7.934101 0.27056754 26.67338 29.057638 -7.521854 -5.335078 -25.873539 4.7122073 -23.015518 0.19400112 0.5899935 -10.228127 3.7362924 -16.266869 8.254019 -1.803298 14.310821 12.607293 7.1831913 15.39394 4.742609 13.17043 4.0736837 1.4793053 5.685078 5.5498276 2.4940836 -3.0207386 12.839957 32.67239 11.326183 -0.7071747 -5.604233 2.6914663 -1.0377047 17.02313 4.4496045 -7.410837 -17.268301 -9.504168 -12.487045 19.683466 -2.1878774 1.2146327 7.8952913 -12.57172 -4.8458366 -2.2392902 -0.6060755 20.628994 -9.631356 -21.995508 -22.42286 7.3453465 10.895013 11.038408 -0.033661067 6.131566 6.3856153 2.6452851 -6.22313 3.1898627 23.141775 -2.6247442 -32.239777 -15.316197 -7.807686 -1.6766038 -2.674928 -5.6652546 19.241825 6.0227914 5.691697 -16.359251 -5.5763464 -8.900516 8.779678 7.490534 -15.168271 16.485899 13.999147 19.691238 1.0549202 -32.37655 -12.920058 11.678475 -18.349411 -11.359489 3.3042667 -3.8335302 4.3063974 -6.934127 15.102429 12.816112 24.26117 -4.087798 2.7178376 -2.797581 3.1603904 2.086584 33.27829 28.499966 -5.1818914 -14.445561 16.213455 15.418577 -1.8824897 -6.9281054 6.886385 3.9535768 20.785383 -19.846455 -14.575758 -10.469766 28.48383 7.7759886 9.945647 -15.255906 39.12768 -5.963021 7.378646 -34.789062 -6.5957994 -10.110801 17.11568 7.5556273	Alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-L-Fucp-(1->2)-alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc.
44590821	-5.571921 1.8936157 -1.1200805 -6.5638003 3.221788 -15.460402 -5.0324025 2.3961275 -0.70371866 -0.55908614 14.112617 -14.556855 3.8146842 19.236908 15.911728 3.2929752 9.2022505 0.4397465 -21.2978 9.913953 -4.887744 -12.995667 4.302238 -11.775167 4.5565658 -0.45862886 -0.16178769 14.225337 -4.8240976 -1.1712055 0.28747636 -2.580503 7.551098 7.653258 -1.6117533 5.60662 0.94603086 3.957274 1.9611713 -5.862819 -4.424716 1.704135 -2.0326376 -13.763421 5.903332 -4.850497 14.185571 -6.786695 6.912873 16.455439 9.850295 0.82401836 4.847516 6.4504476 -3.1647406 6.7291026 -14.97889 -3.6976821 -4.820666 -3.399369 -8.752317 -5.8777165 -2.6080022 2.7279773 0.103415325 -7.0598245 3.0355494 1.3124342 -5.064295 10.741399 9.957208 -1.3813224 -0.81772214 2.841075 -7.4040875 -10.064699 -12.157363 19.25294 15.305064 12.402007 3.3696876 -7.244119 -2.922962 -1.9721142 2.6197758 -3.2638407 -1.8800046 -5.698302 19.334925 -4.6052957 -2.8547359 -12.169663 -1.7065122 0.0952933 5.6311297 3.9199321 3.9833694 2.0875843 -10.81135 1.3420261 5.1622405 -15.076019 -15.129671 -3.542159 8.182555 2.6357324 -2.8509746 -6.8340173 4.402641 -5.3345046 -7.22989 -4.333245 -2.9615953 1.3182137 12.565392 -8.536442 1.8369131 -5.9188285 3.4971788 11.793699 9.023081 0.70291364 -10.5250435 -5.0477357 15.300445 -11.95256 7.5057964 10.47765 -9.6144495 1.800341 2.1506279 1.4337949 -15.296629 -5.147314 19.252987 12.729508 -3.3817377 -6.6589413 9.238403 11.536259 -8.698877 -3.0625467 -4.2892737 7.7207613 18.094131 -14.475122 -3.210607 -1.4667878 -11.059669 3.5775278 15.483015 -4.432729 -26.685207 5.7797546 -6.869221 9.256777 13.439552 1.8458172 -3.0427716 -12.919634 -4.91535 -0.13120846 -1.4642131 -5.0602117 14.619536 -6.445572 19.688646 7.6618176 -1.8478602 -11.326192 -1.4492295 2.789372 12.61796 -4.9366727 4.5238204 -2.888436 5.967579 1.0686438 -7.851513 8.30433 6.372301 -3.888538 -16.883757 -6.9734473 7.8576927 -5.711462 -9.870291 5.355025 -1.4614292 7.093088 7.8623805 -1.1073377 2.2101145 1.6763057 -14.494617 -0.06631987 7.719627 -6.312276 -2.9698324 -5.411189 4.820129 -14.145636 7.3763556 3.9030592 -4.7130127 -5.034498 -4.172603 -2.9868095 7.335103 3.8696733 -2.7357543 11.564 -1.7706931 -2.15277 7.182259 0.034983277 -2.5581288 8.433944 0.11835343 -6.2510614 5.392599 -13.859793 -9.303539 -1.6664121 -12.075658 -5.50775 10.838434 -4.4916015 0.6793027 -9.217773 8.448193 16.396278 4.186666 -4.607717 -7.911824 0.6706249 -4.576081 3.0583375 0.95516235 -6.286874 1.4331857 -7.105266 -6.3663716 -0.44844127 5.995572 -2.8584213 2.1498432 -1.9016714 -2.104812 3.8305178 0.4171045 13.463165 4.4307795 3.6544192 -7.525411 -3.2069051 1.7899685 -12.336118 2.3236754 -7.619885 -0.08158763 -10.799242 -9.311337 5.8293786 -13.379547 -0.017752767 0.27963477 2.8654442 1.8254025 9.316465 6.6746993 -5.3948317 -1.1943234 20.952772 15.851143 -3.8895473 8.546945 9.152516 5.9371724 -2.1159816 -14.864482 -12.900099 -10.316013 9.126938 13.461587 -10.4609165 7.6575003 -0.7413138 12.768876 2.55884 1.4625957 1.7453256 11.052407 -1.8270577 2.8496063 -8.28536 5.49269 -7.296472 5.582429 5.490371	Fucodiphloroethol G is a phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has a role as a metabolite, an antioxidant, an anti-allergic agent and a hypoglycemic agent. It is a phlorotannin and an aromatic ether. It derives from a phloroglucinol.
61386	1.7126898 2.8479195 0.4569986 -5.446396 0.24914229 -3.1942148 -2.075748 3.7085404 -3.6346884 2.2663467 3.399804 -7.123131 0.62003744 -1.5980947 -1.9339813 -3.236649 -0.7419997 2.319818 -6.3065605 -0.52815354 -4.504724 -2.406087 -0.042185336 -8.536034 -2.1709938 3.4231198 0.37581682 7.0940375 -4.59843 -4.2378645 1.13333 -3.933989 -1.9288349 4.647389 5.6069756 3.7318296 -3.5057914 8.9303255 -2.4574769 5.085026 -1.3949125 -5.06283 -0.5112906 -2.8465495 -7.887242 -1.1719499 -1.1784999 2.5451338 0.41588145 5.5522456 5.2565904 1.8225322 3.5756238 3.914572 2.6790094 -4.491543 2.0836446 -1.9683574 -0.25865617 -2.5591073 -2.2634814 -8.213354 1.7260016 9.526032 3.241362 1.2607536 0.8006146 -0.6603856 2.526084 -0.78317773 -0.606502 0.30658054 -5.190691 3.338508 -2.1841717 -0.24338828 -2.26575 4.966 1.1787939 2.1333416 -4.790571 -0.28554842 -0.6463203 4.9993753 1.914856 -1.0428451 2.3156466 2.3698668 10.047304 -4.496267 0.8615953 4.2402477 3.0812364 -0.45273826 0.19983277 0.33724648 1.3326551 0.17770143 3.5437348 4.931665 3.3346443 2.4871082 -3.0476518 -0.4601171 -6.329402 3.3786316 0.4792286 0.07119577 1.092688 7.146866 -3.6025429 2.1474411 -6.726328 -0.8203527 0.17548588 -0.21192053 -0.11119673 3.343155 3.4898539 6.828956 7.2614 2.9148464 -4.15961 0.053444013 1.482215 -10.635792 6.2010684 7.712833 1.3702372 4.2699947 9.80472 -5.288383 -4.021745 3.9093523 4.3952675 -0.9550973 2.3175995 3.4062707 10.375346 0.5279981 -5.685998 0.78619814 -1.5775027 3.4667654 7.2930884 -11.686857 -3.6099432 6.825464 -5.8101983 1.3153962 1.323555 -0.41654027 -5.698007 2.8686929 -3.221607 1.2818605 3.894231 7.3466215 10.232485 -1.2882205 -7.5815525 1.3664315 -4.2910204 -6.051646 4.516211 0.12656575 4.9313607 6.754506 -4.350007 4.5299487 3.124035 7.6283674 -1.3881106 1.7111502 -2.3485081 -2.047833 9.139243 5.2971954 -9.773917 -10.570677 1.8334942 0.97868717 -3.3217435 1.4528854 5.265165 3.3685238 -2.0082207 2.2420974 2.8443265 7.244976 1.8921671 9.4950075 -1.6520193 -0.87516487 0.003564112 -0.8465223 1.5125983 5.629957 3.4788141 1.8152394 -4.883754 -0.5316269 2.1903975 4.218614 0.34097803 -4.7333593 1.1764352 0.7202323 0.19284035 1.7371113 -3.1254125 -2.0999467 2.4936886 -6.585098 -0.053551972 0.24612164 -4.7434072 -1.2074583 5.6486673 -1.3112588 -2.508041 3.6541793 -4.623606 3.2199733 -13.1626 1.7139524 -3.0694697 1.2114452 -5.260595 4.7508125 1.1885146 2.060996 -4.5201645 -4.585841 1.8211412 1.0355414 8.107887 -0.089460224 -3.0131152 0.2550258 -1.2854058 -0.18612948 3.2646322 -1.5569328 2.479579 1.7236601 1.9267728 -1.2074786 -3.2245135 3.7771475 4.316215 -0.6248392 -0.85817444 0.9415833 0.6521675 -2.2618334 3.986655 -4.20779 -4.033653 -2.1465392 1.8219254 -3.6975312 -1.3427027 -2.9051147 4.985611 1.0664787 -0.10804924 -3.8774505 4.383349 -2.1478999 -2.978487 -4.1768084 1.5540923 2.1572685 2.0514631 6.502172 -1.9532976 -2.325704 4.497973 -2.8546584 -5.0119905 -0.20897071 -2.5867536 -0.9450115 6.5583606 2.845938 0.9796484 -1.502222 4.702526 3.797096 6.7044964 2.8436801 5.260496 -1.8176075 2.014585 -6.756522 2.7297394 -0.39807296 2.1194527 4.108873	3-methylbutyl dodecanoate is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It derives from an isoamylol.
71728400	3.707879 -4.118383 -4.1977677 18.294464 -23.218338 -6.3359823 5.464974 -9.988616 -9.996273 47.88653 6.2113366 -10.066801 17.897396 8.7080965 -0.1311101 2.0484564 23.44812 -7.588837 -25.93601 4.7460213 -12.755438 -5.8627644 -3.8295662 -9.925947 -29.443115 10.151249 -4.843384 22.270445 -5.756344 -17.773602 -22.436132 17.44839 3.3784413 32.018127 9.3019495 -2.543045 11.236173 12.535768 3.366166 21.905201 -6.2678657 -15.086318 12.112819 2.0515435 -12.513959 -0.32196796 13.264964 -22.487377 -34.295963 -19.916943 34.433697 7.720626 16.667933 5.617528 21.397568 45.607536 -7.65528 16.255392 6.536137 -18.401611 24.705446 -28.684752 9.525232 37.449272 3.6541047 2.68168 9.133575 0.2798758 6.2877865 2.729106 9.946889 10.848082 -38.090076 6.5372458 -11.848787 -5.5916767 9.752399 -7.81128 20.286013 -9.3349 3.7993705 3.159751 9.189898 19.552917 -1.0346233 -8.719433 21.000948 24.11386 19.446568 10.935678 -2.224334 -20.724312 1.665134 9.375635 -21.40586 6.6967397 25.805916 -9.206137 3.8924277 22.84651 32.440903 9.596978 1.6031343 9.275726 -11.668488 3.2072103 -5.971886 32.234142 10.461335 42.284046 -15.876689 12.4619255 -18.129082 -25.898792 -17.405083 21.029821 -12.252183 -2.3423634 6.870646 3.9183378 0.3597749 -19.062057 -10.196905 -15.744249 -7.4778953 -3.987733 17.51938 13.759213 1.3298223 38.05878 2.0577352 -22.17166 -17.940989 4.116589 9.0353 -4.714189 2.7944915 4.4975715 9.406853 -24.083626 -16.280317 19.887455 28.628448 10.926669 15.823904 -29.411692 -19.494154 18.084055 -13.340311 -3.6565049 -22.097944 -34.53123 6.276455 24.029104 11.515651 12.264632 -1.7841008 19.087957 0.38664255 22.53899 18.517733 4.975795 -20.839554 11.798341 -27.148476 5.5289145 26.674381 20.060833 0.3368175 -20.253447 7.3584795 8.539968 9.165142 1.2521552 19.393457 -24.376085 39.77919 2.5525434 -13.036719 10.424552 0.6426632 9.107992 8.905952 -12.651653 6.821101 7.1591744 -30.207647 4.1134996 16.548794 -12.161763 28.408377 5.1996856 14.542286 -18.57278 22.760918 19.286741 19.59787 -11.053952 9.574082 1.3335234 -10.085841 7.8432007 16.539446 1.3075429 2.966165 -21.87175 3.814707 -16.40373 14.312606 -3.3012018 10.818711 26.023108 15.140281 18.473139 31.421392 25.834305 -20.510038 20.861706 18.300396 11.588505 4.945863 -23.380157 -2.2847283 -2.912422 -28.40336 -30.080894 -9.881273 0.41747403 16.315502 11.8986845 25.087008 37.312687 4.3794904 -3.4937012 9.222073 25.035912 -9.648132 -4.2123766 -10.590582 -27.252485 8.490683 13.363265 7.8933477 8.352064 -19.114576 -4.457619 3.6249888 -12.892012 -20.984568 -2.8043344 4.963416 22.557657 21.54225 32.062477 -13.85779 9.333896 -0.569993 -8.194903 2.6641514 11.434722 -0.75454324 9.501742 -13.64701 -24.606766 8.002492 -19.489925 27.811369 0.5718497 15.726404 -12.589922 -12.409886 8.205517 1.5805006 12.030602 22.666756 -13.79505 -18.516827 22.154829 -11.525328 -11.680356 -22.915613 -8.8500185 -36.80131 -14.377425 8.968282 -2.0302596 -11.173838 -6.5481305 -3.1004713 30.668947 32.141144 -3.5552807 15.195454 -6.036729 -7.833574 -17.193527 -3.4145153 53.073433 48.172413 -10.265889	Tridecanoic-d25 acid is a C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a deuterated fatty acid. It derives from a tridecanoic acid.
75725	-0.38755012 -0.96691585 -0.91303325 -0.013157167 -3.0377364 0.21665475 1.4442303 0.7657858 -0.654054 1.2418793 1.0269332 -0.02743505 1.1808728 -0.07930574 0.5518396 -0.91060287 3.4119468 -0.8224945 -2.8914247 1.3918209 -1.9043795 -2.2373698 -0.008970737 -3.0144231 -2.132707 -1.0968797 1.2751828 2.4835126 -1.1676329 -2.48812 -0.14394797 0.092158124 1.7023177 4.4049635 1.5164819 2.3606677 1.3384138 0.59109074 0.66482824 1.395633 -0.8281921 1.1361684 0.065234505 -1.5175289 -0.97063327 0.12995608 2.4284003 -0.62409633 -0.5643679 2.1095417 1.8635998 0.056071803 1.4780229 0.9382043 1.8530086 3.015733 0.8984003 -0.12321222 0.19232836 -1.189379 1.8775287 -1.3959496 2.0276146 2.9728298 -1.6996628 0.50762963 1.9500428 0.6872668 0.2855091 0.7888074 -0.35506395 2.1169612 -3.031114 0.87533987 -0.24295872 -0.082988515 -2.233169 0.25026825 1.2385312 1.2157727 -1.3248501 -0.023161665 -0.089490265 2.7006466 1.2618058 -2.270153 -0.13220069 -0.008639023 2.1052356 0.08979863 -0.77089 -1.058804 0.7821175 2.5022576 0.33574045 1.6178722 1.9143726 0.34649348 0.100791045 0.47161216 1.0754335 -0.3043406 0.20953824 -0.39994326 -0.096738115 -0.63129413 -2.1220238 0.9835789 0.46418208 2.6832283 -1.5690746 -1.4970593 -2.7661376 -1.7408562 -1.555693 -0.2588339 0.3908893 0.9283638 0.13181488 1.6798958 -1.0329984 0.0012030916 0.39619106 -0.7162873 -0.9409139 -1.4563851 2.5148132 1.9471796 -0.48747507 3.1817837 1.2850161 -0.85163516 -2.9225016 1.3173761 0.8624326 -0.07850511 -0.48356974 0.9135746 3.9295046 0.8710293 -2.2477975 -0.4659655 0.20014147 1.3026714 3.201284 -4.5357337 -2.4010293 2.1028566 -1.557512 0.9788237 -0.15039289 -2.009703 -2.630195 2.4203506 0.008324981 0.09478581 1.0160346 0.8980338 1.5138367 -1.2260936 -1.1806257 0.35074136 -1.7405231 -0.7137065 -1.1657 -0.66914725 4.0111146 3.4832516 -2.0969775 -0.6839863 1.2880273 1.7538087 0.9790325 0.8281024 0.91945213 -1.3159338 3.0338614 3.329469 -1.6373272 -0.17136069 2.0199256 -1.7655977 -0.9991503 1.1202238 0.477198 0.09990643 -1.6806312 1.0958372 0.19423376 0.42309517 1.5563571 1.0782723 1.1251187 -1.0685368 2.186468 0.90809476 1.0078377 -1.0120108 1.201841 0.2973082 -0.9278154 -0.3931448 1.3015912 1.4519244 -2.6726148 0.037682764 0.14432701 -0.43707705 0.69412905 0.7975896 1.5255809 1.3519691 -0.042063802 0.12742797 2.500074 1.3273032 -1.8670645 0.9350734 1.5817356 2.097645 1.20103 -0.8108864 -0.96786046 0.5451097 -2.8095407 -0.9196948 -0.11727722 1.2953471 0.06347351 0.7662127 0.9143458 2.5136502 -0.98426545 0.072120115 0.63302153 0.5994534 -0.49217153 0.56912535 -0.060512245 -1.0827802 0.949734 0.85509396 0.54531705 -0.16297665 -0.45124456 -0.35438055 0.5865936 -0.5752392 -2.1675591 -0.5903429 1.4116224 2.1899645 2.0225089 1.4118887 -1.380695 -0.05449873 0.50928664 -1.2751862 0.55298 -0.12724991 -0.34863204 0.66175824 -1.8412312 -1.2127149 -0.6505239 -0.30221567 1.6438193 -0.1453906 1.8647448 -0.35218593 -0.3918714 -0.27539954 1.2039905 1.4661144 1.4927465 -2.4917145 -1.6880922 1.3131145 -0.26717293 -0.25617057 -2.8714294 -0.10703033 -1.572595 0.84058523 1.9397327 -1.2066542 -0.842291 0.03296113 1.4644833 1.0446678 3.6373522 -1.2444526 3.2621875 -1.9500505 -0.67818916 -3.2094233 -0.0015875772 1.9820896 1.1690176 0.21595035	Alpha-(methylamino)isobutyric acid is a non-proteinogenic alpha-amino acid that is isobutyric acid in which the alpha-hydrogen has been replaced by a methylamino group. It has a role as a human urinary metabolite. It is an alanine derivative, a non-proteinogenic alpha-amino acid and a secondary amino compound. It derives from an isobutyric acid.
155165	-2.3470223 4.463418 0.180881 -4.7353406 1.5756851 -8.123022 -5.896277 3.5975194 -4.9139752 3.2277296 5.3899236 -8.077862 1.3757604 6.7040663 4.149901 -2.5663035 2.3321235 2.012194 -8.934843 4.6292276 -5.6592793 -4.146325 0.33898836 -9.327626 -0.28603846 0.9473457 0.78547263 9.064572 -3.856902 -4.016717 -1.1617353 -3.205998 1.301719 3.396433 0.39887688 5.4310465 1.7280058 4.6018143 -1.238809 2.0974183 -3.2911797 0.7111105 2.1596777 -4.6432705 -4.3803787 -3.5715709 5.9186406 -2.7617087 -0.6429554 5.8294387 6.4733825 1.4999765 3.1003995 3.250051 -1.4191166 -1.1350718 -2.0246496 -3.9765384 -3.3843923 -0.9917988 -2.3263042 -4.1616993 0.023030251 5.236464 1.222199 0.22794244 -0.44070038 -0.7350766 0.94315976 2.745572 0.88099515 2.902219 -2.9646468 3.5952654 -2.6264057 -1.9276892 -4.7092934 7.202378 4.9245787 7.160723 -1.0870557 -4.069142 1.5777867 0.30552968 0.17920692 -2.8709557 1.9976621 -1.7436429 9.703969 -1.9119793 -1.0018117 -2.8878717 1.255015 0.45014024 1.8487152 1.4016201 -0.020055316 -0.09224309 -5.1554337 0.10958442 0.284863 -2.507664 -6.0272756 -5.1858587 1.6886299 2.3947482 -0.29230165 -4.9427104 2.4259605 2.613754 -3.8370817 -3.98148 -8.120624 -1.4293231 5.555141 -3.8744998 4.122992 1.8946955 1.3082473 5.999652 4.1022615 0.8921588 -6.1999235 -1.4378867 7.197622 -8.925383 5.2920814 8.05785 -1.7977881 1.28951 7.327203 0.24505095 -7.6760235 1.9131346 7.591217 1.8940716 -2.9647202 -2.8061182 6.657207 3.662757 -5.142833 -0.08265653 -0.9828913 4.7690167 10.776687 -10.514999 -0.94065064 1.8464452 -6.865813 4.190839 8.709098 -4.654431 -12.661166 2.2236147 -3.3581762 3.008014 5.4392734 2.8296165 4.819431 -6.987692 -5.8434234 0.8296622 -2.3420262 -5.0229883 7.4983225 -2.654863 10.326518 4.2702303 -3.3614974 -0.88321877 0.7399245 2.5477257 5.5811224 -0.041042067 2.1460984 -3.3692346 8.138434 2.2275014 -9.318003 -4.8334994 8.302853 -0.9712353 -8.06462 -1.5815172 6.577354 1.1313499 -7.0490284 3.5305562 0.20389813 3.6079419 6.7437873 1.8228903 -0.5786104 -2.7899451 -4.8621993 -0.16292277 3.1347437 1.1830775 0.8511392 -1.2527444 -1.6102496 -7.446811 2.9772162 3.1095655 0.9224637 -1.8141674 -0.32206535 -0.7478269 6.0371447 3.8737435 -1.0864031 5.502816 2.3024454 -1.7553214 2.682512 -0.27478683 -5.073455 1.889096 2.3818426 -4.583875 2.3074458 -4.458202 -5.8334937 0.40962166 -11.175351 1.0143404 4.572079 0.39798087 -2.2436464 -2.0974138 2.670035 8.249711 -0.29113385 -4.4591417 -0.46590486 0.29751417 0.9459801 0.11235852 -0.3271753 -1.043123 0.39388403 -3.4897144 -1.5865713 -1.337566 2.66208 -2.289075 1.4376116 -0.9791453 -4.4987917 3.3756518 3.234916 6.388193 2.8181453 0.113228135 -4.441513 -1.2734721 5.2323084 -5.560991 -0.6521093 -5.191631 -0.1783548 -5.5529776 -4.426967 2.1786518 -3.4010339 0.22920993 -1.1827871 -0.22909255 2.542182 2.6449559 0.8408496 -2.4107075 1.282697 7.196751 10.119777 -1.1485667 1.680651 3.316316 1.3300612 -1.0471153 -8.104714 -5.783808 -5.3649 5.079114 6.9933615 -1.9307151 5.503229 -1.0382826 6.5719123 -0.9010916 3.3335528 2.2487557 6.845006 -3.2523913 1.9817291 -6.0585856 2.030691 -0.9100802 2.0533733 6.37647	(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.
31211	-2.4012227 1.0055953 -0.089768365 -2.4937668 -0.36625716 -3.934794 -2.8813117 1.0545305 -1.3768238 1.8830961 3.8774977 -4.517885 1.5104749 5.0782228 3.161934 -1.3158807 2.4842 0.4701365 -6.0470877 2.3077426 -1.645901 -2.8406594 0.2755429 -4.851379 -0.011352286 -0.023724064 0.3329544 6.0625978 -2.094929 -1.9254785 0.05748999 -1.6341085 1.8243252 2.3558006 0.22980088 2.8435125 0.18754494 2.4204345 0.6822456 0.44831893 -0.57201684 1.2345779 0.53800946 -3.902776 -0.7522404 -2.46502 3.662205 -1.9282701 0.73891795 3.8394792 3.623131 -0.35138962 1.991436 2.903924 0.076066695 0.5561665 -2.0780406 -2.5901809 -1.4557314 -1.1332715 -2.0536468 -2.0361905 -1.0936673 2.9043982 -0.52438486 -0.65305203 0.7815723 -0.43582153 0.9550907 2.2427962 1.7019151 0.9616584 -1.8726028 1.3796693 -1.7313226 -2.0198796 -3.9265099 4.4249525 3.6208415 3.7851217 -0.93997985 -2.5478215 -0.22865 0.05892136 1.5089774 -1.0891467 -0.50433445 -1.3728329 5.412224 -1.4544867 -1.2832685 -1.0322108 1.1505728 0.810491 1.238634 0.8422463 1.6548201 0.1754163 -2.0019953 -0.47793823 0.7065524 -3.0295427 -3.8422172 -2.426921 0.6796527 1.6966351 -0.19876 -3.8475938 1.7105626 1.2923366 -2.1326358 -1.5440995 -4.346536 -0.60594493 3.1195118 -1.829519 2.304163 0.5927053 0.5659096 3.4006188 2.1870153 0.52800125 -2.0934067 -0.6314088 3.7138805 -5.3945575 3.577637 3.8704548 -1.2736124 1.7697397 3.240302 0.6216269 -5.3356147 1.1454607 4.853481 2.4308426 -1.2972434 -0.47175962 5.3160434 3.6849446 -3.228172 -0.47528353 -1.5313386 2.4907696 5.7262454 -7.0083838 -1.1715624 0.93808323 -4.14868 2.275998 3.6615725 -2.0089827 -7.853088 1.8167613 -1.4758396 1.8721656 3.5737226 1.6957823 2.6962638 -4.0757594 -4.448009 0.62017536 -0.91351664 -3.1063817 4.424437 -1.9905487 5.2561483 3.8702562 -2.594987 -0.5619527 1.2033442 2.2190795 2.8014598 0.3553562 0.93764687 -1.83599 4.396255 2.4952025 -4.386405 -1.3521311 3.9185016 -0.9604018 -4.8026676 -0.95566314 3.2225804 -0.3873113 -4.1412473 2.3284237 -0.1926136 1.778186 2.999373 0.944419 1.0721288 -1.263725 -2.4908907 -0.0555318 2.0166047 -0.057294935 0.7608661 -0.34324512 -0.7715719 -3.6205437 1.661461 2.3177772 -0.75874674 -0.85701495 -0.35315663 -0.022717476 2.813398 1.9738107 -1.3296369 2.6822577 0.9196158 -1.7743114 2.3345907 0.17653513 -2.1498926 1.7859385 1.4453583 -1.2283106 1.7614903 -1.9721332 -4.2915606 0.8514189 -5.2566743 0.43060023 3.079305 0.36558104 -1.1396362 -1.6673396 1.8167057 4.57376 -1.115016 -2.983871 -0.741716 1.2714597 0.038934015 0.017901897 -0.39309788 -0.8159552 0.52755713 -1.0026888 -0.9335637 -0.8362211 0.7541646 -1.5727217 1.5421343 -0.14657366 -1.9896486 1.3943472 1.1565931 2.8444922 1.7999859 0.2116752 -2.2017586 -0.8759595 1.6357018 -3.0989637 -0.023596598 -3.1855986 -0.19844514 -3.8768368 -2.6076305 1.5207198 -2.5152225 0.80552065 -0.5700779 0.58271015 1.1341002 1.3970624 -0.047241718 -1.7130628 1.2983384 5.090767 4.7427197 -1.2345542 1.0177509 2.3191617 1.3990359 -0.3026846 -5.936346 -2.4281003 -3.4547935 2.3718042 4.099042 -2.1213257 3.026633 -0.37112227 4.422111 0.20919186 2.553211 1.0561882 4.042565 -1.4884691 1.1323012 -3.1148927 1.2038414 -1.0043072 1.8707409 3.586394	Zingerone is a ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has a role as an antioxidant, an anti-inflammatory agent, a radiation protective agent, an antiemetic, a flavouring agent and a fragrance. It is a member of phenols, a ketone and a monomethoxybenzene.
202225	-2.6244476 7.864681 -5.180443 -2.319226 -9.234302 -18.770119 -2.349128 -1.9719687 12.970017 10.917714 5.8424473 -2.3809836 -9.37317 19.662632 8.507713 0.35129815 15.764088 -7.443572 -36.33639 14.02575 -7.488454 -26.516867 -15.040349 -0.9451969 -15.037795 -0.5112276 -2.3908648 20.193224 4.2072587 -15.447708 9.67773 -4.516937 -4.865418 14.749354 29.245394 -4.5275226 -8.018771 18.317177 -4.667863 -5.91565 -11.376677 17.446762 4.320059 -10.448805 -1.463313 -13.703418 -0.9623879 2.5445762 4.143816 24.702217 14.410749 -14.195847 16.220045 -0.16505119 18.420454 6.1262827 -9.624067 11.268959 -10.787693 0.66144 4.376289 -4.842898 -1.793837 25.77681 -12.982347 0.6873896 11.82707 8.196574 8.128754 -8.66916 -8.761696 4.3005667 -23.402748 6.236489 1.899184 -8.486765 -26.268793 19.646133 5.6606417 14.056755 -21.171455 -1.6158302 0.629322 11.602109 8.542821 -10.351049 9.834042 -7.7449074 20.530159 -9.040948 -6.043517 5.032545 -4.514098 4.7644773 -11.050261 0.60220695 8.567627 4.778886 9.167958 -12.374948 12.6665535 -15.466919 -15.139092 0.71738315 12.686345 11.342768 -4.559032 -18.527687 -7.3130636 13.267003 -13.717299 4.645111 -1.9199259 -5.712369 21.868326 -12.790505 0.87132126 10.69187 14.585367 9.160648 6.0916004 7.1331687 -6.976135 -3.7589006 14.652209 -35.163376 31.526205 8.965202 -14.270106 16.601143 7.418393 3.6851518 -28.131153 26.511217 30.739655 8.337591 8.084735 0.5384307 19.482023 23.819021 -8.537287 -2.1712165 -7.837088 2.9014711 17.41848 -10.71567 -7.5321608 20.113443 -20.560852 -1.7266817 2.3556612 5.1506596 -20.481731 8.585296 0.5577792 -3.061605 22.866655 9.150831 23.70239 -14.310312 -25.821196 3.7500346 -11.645596 -1.1017324 0.85001487 -3.5475779 35.651962 22.051346 -26.013838 -1.6779613 15.654466 23.536037 5.1960807 9.791832 -10.362468 -8.683552 9.805156 20.74915 -6.0524487 -1.9830179 -12.051447 3.604906 -17.4808 0.38611805 0.081239484 -10.21508 -7.6217895 2.5407174 4.990865 -1.3365029 9.011806 9.353963 6.9220023 6.8301525 12.10973 -2.296736 8.096327 -2.1573234 2.844028 11.508692 2.5418656 -1.7971029 7.0265155 23.214256 7.0275087 3.2802625 2.7287278 2.9814777 0.84247905 10.383454 3.316234 -7.628039 -4.4372034 -12.154805 -3.657611 13.863803 4.773369 0.9835219 -1.0069064 -1.1326704 -1.7027153 -6.8073373 -3.5886652 8.956306 -7.2381325 -12.430004 -13.367797 6.2588143 5.7019877 5.947956 5.7073874 6.0773067 5.1594095 -2.298041 -1.9379972 6.5631323 8.034339 -2.9814985 -18.411793 -12.68073 -6.16691 1.9402608 -4.7300897 0.21618545 2.8411689 -2.3603015 4.752463 -3.172015 -5.396686 -15.608625 9.819518 1.6396734 -7.113393 12.36066 4.487431 10.7964115 4.008648 -16.893679 -1.8495421 7.126918 -14.201328 -1.6938249 -7.9856815 -6.316292 -5.3885164 -0.85420644 1.7441627 2.923272 14.567372 1.4387187 1.4786928 -11.246896 2.7503748 4.6351995 16.390186 -0.7629468 -4.3913665 -4.697909 3.186329 2.2860298 -17.190453 -7.1125083 -0.5919859 14.192142 3.748448 -15.171375 -7.3341675 -8.500644 16.782402 5.352226 4.2886605 -12.840801 26.688505 -3.2040071 -2.861048 -28.238707 -2.6644893 -8.239855 2.9581263 10.267181	Troleandomycin is a semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug. It has a role as an EC 1.14.13.97 (taurochenodeoxycholate 6alpha-hydroxylase) inhibitor and a xenobiotic. It is a macrolide antibiotic, a polyketide, a monosaccharide derivative, an epoxide, an acetate ester and a semisynthetic derivative. It derives from an oleandomycin.
10074840	-1.8000524 9.896772 5.7191777 0.7441652 1.613492 -25.236584 2.268896 -1.0409964 15.825369 4.1820617 -2.1057925 -7.0532556 -11.644537 9.936182 5.882663 -2.1869528 6.228875 -9.423645 -30.41589 13.486464 -6.3878665 -18.465841 -12.8951845 -6.3843594 -12.614237 4.0239186 2.2129357 6.37145 2.5314252 -7.3403955 1.8413824 -0.86437297 4.7182183 10.742549 21.57417 0.06382562 -5.267605 11.624173 2.9876769 0.0015961751 -15.059591 3.9910986 -2.1231377 2.1564198 -3.8569512 0.9702316 -0.4828005 7.105105 -1.1620489 25.186043 8.222716 -3.0711114 11.245772 -0.15092963 18.435596 1.190466 -4.7021003 10.624351 -3.6781063 -1.690462 5.0104537 -9.442764 0.50432754 6.758588 -6.58847 -0.9211117 3.97347 5.513653 -2.2948341 -10.742239 1.7325343 5.9595504 -9.733168 6.279538 1.9498725 -6.8132234 -18.560453 14.60786 -2.9265053 2.3940718 -9.269862 -9.5303135 -5.482892 2.7307117 5.0247498 -1.4629285 12.019354 3.137029 8.330871 -5.1790385 -1.1000307 -1.9759287 0.025643514 2.6682146 -0.68860126 -5.8734484 11.222364 4.168694 0.03940174 -4.4137473 10.368638 -0.40268642 -16.4505 -0.37118384 12.244644 5.521004 0.7969484 3.2905035 2.8627195 4.050217 -8.117632 7.2294006 6.2795873 -3.5527754 17.753193 -11.444352 -5.6520677 5.139479 13.234313 8.679977 12.073485 2.857547 -15.197655 -4.9850955 5.57081 -23.664042 17.66588 9.467178 -15.589127 10.01068 -0.8239912 4.850203 -12.425796 16.753065 26.992987 5.867526 7.9873915 -3.3522873 16.656187 15.999326 -9.209465 1.1702783 5.2491 3.8125374 26.928215 -7.1749444 -10.482107 18.38075 -14.978046 3.1741743 12.921572 4.2334304 -11.604316 4.0768833 -1.1695024 8.967699 21.491085 11.120458 22.588243 -5.8805146 -20.854246 2.268041 -9.121432 -1.2421082 7.0624757 -2.935678 34.786304 8.429267 -10.33623 -0.112120524 10.007282 13.149782 9.75084 -3.9054072 -2.9851828 2.8251002 14.54007 13.10896 -3.0130818 0.24809939 -13.342772 2.4770765 -12.845688 -0.5335755 2.2274148 -4.837672 5.5020413 -11.19798 2.3722012 -2.6687193 8.5869875 6.589959 2.6431675 7.749165 1.3326432 10.093405 1.3831222 1.8464134 2.2138293 1.8044355 0.97270066 -1.4421552 6.5654902 14.744036 6.645511 -1.5633671 -4.0715156 0.0069598034 -0.52607995 9.841821 3.6453867 -2.3447418 -10.260791 -4.5025196 -6.928452 10.12479 -2.7289836 1.1006794 6.56079 -9.248236 -2.8431425 -3.1812513 -0.018063352 11.277754 -3.9885197 -12.595437 -12.165898 1.661231 6.8693147 3.2828252 1.5874654 2.5014389 4.4022427 3.3352554 -4.0292883 0.8539755 14.99373 -0.07704149 -15.571516 -7.484265 -5.812449 -4.28968 -2.5648925 -0.8816325 11.4150505 3.2197118 1.189082 -9.223451 -2.1974888 -2.7337415 3.5122826 4.4088416 -7.900351 7.428189 9.573441 12.120088 -0.50898397 -18.372755 -9.446347 4.587437 -9.806202 -6.3593354 3.4529338 0.10530408 2.3114505 -5.260376 9.824364 4.3171673 9.63026 -0.82835203 0.41329926 2.1321478 0.69126946 0.07181808 18.2824 19.105211 -0.5833398 -8.444647 8.708316 7.456798 2.5634377 -5.2142944 1.4724115 -1.063163 11.567498 -10.40062 -7.3013835 -6.5481834 14.176272 4.9965525 3.5616186 -6.7383785 21.725376 -0.9674299 5.6634984 -16.16823 -2.1963432 -4.965533 9.285358 5.1781898	Alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has a role as an epitope.
135398722	-3.6313891 18.639528 -2.5296052 -4.377462 -1.0825452 -22.600798 -5.3616786 7.415768 2.8056047 3.6676211 7.8795257 -16.64703 -2.2510662 14.29041 2.9790986 -3.9853067 1.6192148 -2.1036847 -31.623667 13.325225 -16.215862 -15.54302 -10.297243 -13.315442 -11.801498 4.9742303 1.1019288 12.350537 -4.3574877 -14.841642 0.36099458 -5.184445 4.3224564 16.149984 16.198885 10.718021 -1.890173 11.255143 -1.895749 1.8381522 -8.075321 2.790268 -5.2054367 -8.667257 -12.8251095 -1.913501 6.0092845 4.4920244 -1.904008 15.311436 14.706403 -0.7487918 7.625855 8.802487 11.438138 -3.4823136 2.4145577 0.21248208 -8.985483 -5.5926676 -0.11127961 -8.286235 7.4701266 12.935015 -8.239334 1.9279921 7.3088565 6.9696493 -0.1814893 -1.2064141 3.165733 10.301407 -16.36797 1.5433872 -4.563752 -2.174908 -15.509364 13.723907 7.1046543 13.1310425 -7.2911787 -12.1164255 1.6332378 8.266182 2.2689369 -6.2971687 9.88564 6.956378 15.774411 -7.0903172 -5.746724 -7.609826 2.4315667 2.8287382 -1.5432771 7.3294516 7.0430384 -1.7669512 -5.0706935 0.08666554 7.4431977 -1.7094102 -16.552794 -7.3061376 7.9707236 -2.9468489 0.2724136 1.5207206 0.17630175 10.361627 -10.096362 -7.6330748 -10.534298 -5.3131914 15.686105 -6.4298143 1.1832231 4.3284926 10.146659 13.280617 10.339891 1.9646802 -22.396511 -3.4170063 11.421274 -17.285675 23.346348 16.182257 -7.548026 10.611504 12.356406 2.7206988 -18.848455 12.134634 26.019482 0.6942842 2.102161 -2.4439232 24.030079 11.794613 -5.077411 -5.1890993 0.87172174 12.9121895 25.918844 -15.552351 -6.8654847 17.827408 -15.691565 3.5954747 13.170115 -0.4045769 -29.541807 4.0404353 -2.3227904 2.8477855 21.733034 12.840341 16.060167 -12.855105 -13.516475 0.8232019 -15.392423 -7.665304 9.666352 -9.433646 30.71136 9.740519 -8.479106 0.09345294 2.2929068 8.438088 11.994092 -6.8391123 -0.82754296 -4.1999903 22.022747 12.509101 -6.16498 -5.964504 0.1323663 -4.098768 -12.000709 0.12447282 13.189253 -2.1974556 -3.7333455 1.8509094 7.58188 0.8607478 17.75945 11.072975 1.4744762 -5.4886427 -3.6564476 5.2962966 4.873871 1.2304891 -0.4046401 -4.1183186 -3.3516672 -7.828281 9.422621 13.423201 6.5343757 2.4373507 -0.07274036 -4.8696756 9.326999 7.5766454 6.001453 6.9936767 1.0008421 3.6769347 5.123329 9.480737 -5.1234736 6.5708528 7.648827 -5.782281 -1.0692589 -14.814138 -8.1522455 6.051394 -19.604683 -6.5182066 -2.1150084 -1.9183555 -1.6327593 1.1803137 0.31178728 12.561295 -2.6969838 -4.279644 1.9411823 -2.3110492 11.995949 -0.17221093 -4.8096 -4.6230183 2.0675864 -7.1294093 -2.7253156 -3.2659628 9.765047 -4.4936976 1.4845608 -6.3914137 -3.73498 2.5618782 12.722194 7.537008 1.5091747 9.899071 -1.8170608 5.035726 7.193874 -15.324591 -4.237874 -1.9251647 -1.6322634 -9.628746 -6.776556 3.1099014 -3.455961 0.40850067 6.644738 1.3521563 9.476198 -2.4877121 1.6310467 2.7953448 0.33231705 2.4008834 22.308292 6.8455386 3.101808 -4.6717944 3.0094323 -0.11168009 -5.7826524 -7.9617715 -2.2632804 8.037382 16.887648 -8.960005 -3.5854943 -0.8970675 13.889528 -2.1135254 8.5524645 -6.842197 20.886858 -12.691619 0.49757588 -16.016262 -3.5895038 0.4658826 5.710375 8.035036	7,8-dihydromethanopterin is a member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of a 7,8-dihydromethanopterin(3-).
16204749	-15.556007 35.98364 -9.180486 2.0689008 1.9300394 -69.142426 -10.145966 0.15522619 21.771757 10.788337 7.8849964 -37.388824 -22.81269 48.03458 23.738844 3.6239917 24.545736 -9.485557 -90.23914 38.582466 -27.334236 -51.19034 -23.12939 -29.839838 -21.951385 16.76769 -3.9202595 39.24154 -1.0452406 -20.458738 4.8070908 -11.562818 28.701897 42.277206 45.31762 9.761733 -16.77326 22.075024 -3.427033 -8.001923 -32.553806 17.335392 -6.1718025 -15.798936 -4.114368 -16.859264 19.69748 8.681579 4.071639 64.7064 28.419758 -15.383131 36.030785 11.962384 33.47043 6.9831257 -30.663805 9.284359 -22.096037 -7.4770393 0.6482574 -13.837352 -9.038136 23.814564 -17.922749 -10.012404 18.751028 30.525227 -7.9947567 -13.246586 7.6670704 19.850077 -26.094288 4.837184 4.1757307 -34.276806 -65.72811 61.05562 31.913198 30.615942 -9.048587 -35.698257 -3.9728343 15.09028 10.896474 -10.438461 21.333715 -8.549767 49.20681 -24.984503 -8.229841 -25.056187 -4.1526747 8.543758 -11.207125 4.8189063 24.388437 7.6974883 -13.5065365 -15.265622 21.06213 -32.338245 -60.113792 -6.1310506 58.2503 13.83418 -1.3500174 -15.217538 9.095566 23.10574 -31.115982 -0.4016519 -3.232012 -11.8046665 66.51255 -36.599842 3.6364596 2.91277 34.904804 38.96611 34.40261 2.7852387 -52.545586 -18.410091 47.868053 -76.58753 66.246414 31.501055 -39.872116 33.01279 11.880188 1.1003809 -54.909416 41.927803 87.9978 32.061863 17.14865 -19.848537 40.528458 58.44159 -23.08798 -10.727788 4.5583763 27.118195 82.834305 -26.298666 -26.614899 46.412746 -54.360237 8.134312 47.677494 -0.097560614 -74.517204 10.742223 -12.182711 15.150377 73.7095 19.693092 38.07494 -44.24671 -47.571114 6.260251 -37.93383 -10.440437 33.183277 -15.987582 101.78278 38.031055 -39.099358 -28.394096 8.654786 31.883707 42.906506 -19.110697 0.48622116 -8.947307 35.786636 36.225594 -14.180643 17.265978 -19.002434 0.7863196 -51.87204 -22.93322 18.31574 -23.206985 -8.41645 -9.711245 16.514122 -5.7610636 34.388943 12.251694 11.336845 16.008554 -22.129927 15.222882 19.72696 -5.612336 -2.1344287 0.74733967 9.049257 -38.097034 25.345814 47.91107 19.607164 3.4622414 -11.944644 -12.521213 13.457113 24.775242 6.257177 17.002954 -11.65041 -17.023436 7.6973176 26.90726 1.6448958 11.939608 0.3666401 -26.623919 14.59408 -47.62397 -19.360935 12.495757 -36.23015 -37.576187 -4.500837 -14.316748 15.907939 -7.7145505 15.396699 37.120922 23.844908 -0.06973882 -17.77641 -0.3240046 22.003819 2.1528368 -25.592796 -22.46294 -6.421828 -31.795801 -24.76446 4.6365724 16.962193 -9.388877 15.76145 -15.882574 -11.49027 -4.9562387 24.737444 34.51693 -12.735739 22.837614 0.43038106 28.425945 17.661875 -55.665455 -14.865335 -9.941707 -25.611214 -30.85255 -18.699816 7.5532503 -26.760815 -11.19707 14.288949 14.385145 24.846931 15.981417 12.029875 -13.067302 0.5781504 32.51185 63.9434 14.162243 16.049257 2.5476255 16.561192 6.52347 -37.333084 -37.82102 -14.223844 29.600697 42.57425 -44.54939 -12.755316 -10.725448 57.890503 9.28621 2.7692466 -21.33482 69.80226 -12.622596 19.25509 -48.568687 13.283479 -19.283167 16.545755 23.161352	Ristocetin is a heterodetic cyclic peptide that is produced by species of Amycolatopsis and Nocardia. It has a role as an antibacterial drug, a platelet-activating factor receptor agonist, a bacterial metabolite and an antimicrobial agent. It is a tetrasaccharide derivative, a macrocycle, a heterodetic cyclic peptide and a glycopeptide.
538520	1.5709076 2.748954 -1.1768775 -0.4904281 -1.882252 -1.509243 -1.9142947 -0.047810547 -0.7615444 3.23187 0.97943866 -0.8011309 0.17410155 2.0452719 -0.47883627 -0.047796715 3.7012787 -1.0884938 -2.0102913 1.3006524 -1.1965656 -1.9511516 -2.797618 -1.1133528 -1.7175105 -0.59975076 0.86012244 3.6131191 -0.124229066 -0.250776 -0.24331166 -0.3430405 -0.46096602 1.4438621 1.982844 -0.6896021 -0.31267127 1.0873588 -0.7658118 0.2372219 -0.32343554 0.88369393 2.28331 -0.23003256 -0.49964115 -2.0412571 0.01429455 -0.7780711 -0.48855168 1.0173047 2.3386266 -1.0692021 1.0177581 1.3510109 1.0721022 1.8659179 0.16867542 0.8711389 -0.076044776 -0.013837099 0.98152566 -0.2681853 -1.0126435 2.8655252 -0.8393731 0.60122347 1.2184218 0.88574433 1.1897509 -0.047672436 0.7900143 1.7002378 -1.7952671 -0.83535033 1.0560933 -1.207875 -2.2217138 1.6523439 1.8759696 1.148634 -1.9137278 -0.74312145 -0.4467594 2.6027265 1.2050706 -1.5658243 0.4183474 -1.3140923 2.7727463 -1.145891 -0.22661343 1.0825148 -1.066853 2.1301544 -2.1449664 0.35006887 0.4835128 -0.5455097 -0.58575624 -0.8588098 1.5164173 -2.1816888 -2.4803019 -0.34687707 0.70587105 0.95029867 -1.9178295 -1.4867661 -0.33757895 1.7551284 -0.9949156 -0.29947907 -0.31465113 0.45538783 0.78971124 -2.1684847 -0.3418461 -0.33993533 2.1270387 1.37437 -0.37923634 0.631207 -0.16763303 -1.2149594 1.355559 -1.8202388 2.2293339 0.27857122 -0.4736544 1.7749379 1.0372694 -0.115382284 -3.3070657 1.0707246 2.8884857 0.019519068 0.80405337 1.5697026 2.9906845 2.402381 -0.88524544 -1.4358797 -0.052445143 2.376019 1.0462946 -2.0811 -0.92637134 1.3993992 -2.3445358 0.28581935 -1.4728463 -0.08915098 -2.5268655 1.1072063 1.9638903 -1.4068184 1.4740025 1.7252202 1.1675594 -1.4850647 -2.342683 1.2195857 -0.84573483 -2.0868766 -2.330294 -0.7617326 1.8067555 1.1554071 -1.6647303 -0.6991496 -1.4538238 1.1737933 0.41971767 0.24097812 0.020727351 -1.3199253 1.3488681 2.9245272 0.06644578 0.8299606 0.7826003 1.1557766 -1.244786 0.08317486 1.8415152 -0.854635 -2.9010086 0.044814892 1.2780372 0.7878001 2.6023583 1.903356 1.3056848 -1.2135634 -1.2833838 0.7671621 2.8580759 0.46074772 1.0305656 1.198392 0.04172964 -1.6328609 1.5494395 2.3527014 -0.1727684 -0.42228377 0.99754304 -0.3825562 1.1805011 1.5500112 0.6864973 0.6859241 -0.2890999 -1.8056223 1.36077 0.90256894 -0.28592572 -2.2125819 0.5103555 0.4169004 0.89139074 1.2542933 -0.73317206 0.71016693 -2.2655847 -0.5514384 -0.79784954 0.20208274 -1.6396347 1.215378 0.3509168 -0.113717675 0.7754888 -1.4279606 1.0836797 2.012982 0.7810547 -0.4680335 -0.4715877 -2.2272625 0.26457182 -0.18746701 -0.64312595 -0.6852311 -1.2585268 -1.2696656 0.38392663 0.70682067 -0.2176246 -0.902053 1.070855 1.2612978 -1.0640302 0.6194379 0.7257413 1.2078077 2.0849638 -1.5706425 0.2082976 0.012434512 -1.234682 -0.5522728 -1.4702935 -1.4549432 -3.0252142 0.08724652 0.6311041 0.025196046 1.1028839 -0.62889016 -1.8037423 0.16060045 -0.004965933 2.3005066 -0.17219609 -2.0665495 -0.21252482 1.0412891 -0.2010329 -1.4720291 -4.634325 -0.24125975 -1.025867 -0.27943355 -0.3804763 -2.3276882 -1.9324734 -0.22660491 1.9632138 0.42063636 1.0763025 -0.52396476 2.9857664 1.0910497 -1.076587 -2.9007196 1.0874808 -1.6343633 0.17085135 2.0462189	1-(2-methylenecyclopropyl)ethanone is a cyclopropane substituted at positions 1 and 2 by methylene and acetyl groups respectively. It is a member of cyclopropanes, a methyl ketone and an olefinic compound.
173650	5.453425 6.2662244 -3.8362734 0.17852849 -0.67020565 -3.5800996 -7.299744 1.4923497 0.68121076 7.4290195 1.0190806 -3.6530366 -3.2032142 9.349028 2.4483428 0.59642243 6.1594453 0.06229064 -7.361406 4.326994 -4.898473 -8.222592 -7.8335037 -1.1804695 -4.5816684 4.816812 0.98947304 10.001794 0.34410506 -5.0764856 1.8535951 -1.4476763 0.40884113 4.9911656 8.668523 -2.1270278 -1.3152969 3.6347249 -4.62393 -1.7690359 -4.1578627 2.9999976 9.2286625 -0.09485701 -1.1884408 -4.210095 2.0854595 -1.6025729 -0.6667182 5.5079117 4.7696753 -2.6388688 6.0877204 -1.1034616 2.1274343 3.4768364 -0.4541803 2.2171705 -1.4773822 0.20872936 6.607758 -4.5142336 -2.831597 5.9354563 -0.93930656 -3.317074 0.88470423 5.8241343 1.0912331 -3.7682333 -1.573859 3.5625782 -4.0016584 -1.0528815 4.19873 -3.9714754 -2.8619618 8.545089 3.2695155 3.8769073 -3.0436368 -2.2156606 2.2111778 5.237185 2.9227688 -5.1656833 3.7126544 -4.8921723 9.754554 -6.5664673 1.6792517 0.66881335 -0.025169244 0.102032766 -3.0485756 3.095595 -2.2854257 0.2914908 -2.7095218 -2.4030018 -0.08878347 -6.6080103 -7.853316 -0.5250334 7.879495 2.6611984 -3.1043382 -4.525094 -2.343057 5.017424 -4.400891 -0.40881696 0.8528665 -0.10689551 7.5957856 -4.8319154 1.9947699 0.5513829 5.769624 4.8510213 3.4594958 0.78866434 -4.263358 -1.429977 6.9868035 -9.947667 9.815855 3.2218933 -4.4608803 6.932433 5.3167977 2.6850617 -8.098888 4.6576037 10.782473 2.3753147 4.090582 3.4373443 3.441346 7.929585 -1.6133878 -1.3158916 -0.36651224 4.003911 3.382111 -1.8220409 -4.098524 5.2332153 -5.3994417 2.0611594 1.2937686 -1.2838626 -7.4425697 0.9526203 -1.221353 -2.0407138 7.7231116 3.700757 4.898846 -4.776118 -7.7383447 0.53963816 -5.8430634 -3.792413 -1.3434515 -2.036369 7.992784 4.348406 -5.6476827 -2.2050178 -0.9811899 4.048226 2.7005565 0.86088973 -1.7533543 -1.2333021 -0.7398344 6.3852735 -0.856506 2.5161736 0.110272795 2.8258731 -6.1890945 -1.8288729 3.7063973 -2.6330128 -1.5278308 -0.00509125 1.5339401 2.966375 3.6896672 4.9968715 1.5521772 0.20185593 -1.4165269 2.9497516 3.175251 1.4789256 2.3248 4.553719 2.4251208 -5.2516203 2.8327613 6.389551 2.6800559 2.324475 0.6128608 -2.9482648 0.46093202 3.1300037 2.0476637 0.59499556 -0.055376798 -4.555543 0.6162219 2.3641376 -0.30242062 -3.9870517 -2.30436 -4.840722 4.023721 -6.2364883 -2.0751262 0.6138877 -3.3573303 -6.099803 -4.112378 -1.1677278 -0.2635268 1.4042982 1.4350275 -0.49036163 5.144422 -1.3547399 -0.7146888 1.5952234 5.593095 0.8865925 -1.532396 -6.698348 -3.935688 -5.115425 -5.6732483 1.1506569 -1.1406379 -0.6183054 1.4625474 1.4907184 -2.044946 -5.522748 4.6154695 4.5685387 -1.809 4.4340687 2.0994847 4.2317343 7.012901 -6.5092587 -3.2966435 -1.8689038 -5.0266232 -0.07595438 -4.777037 -0.38996515 -5.872824 -2.496625 1.090173 -4.56989 4.188108 2.97436 -1.0730864 -0.5173819 -2.4242847 1.953955 4.79664 -1.9355708 0.341025 -2.5885255 -0.8021029 -2.9980597 -6.8418303 -3.4039726 -0.14215115 2.974716 3.6751013 -7.2745256 -6.542821 -1.5939249 7.0421615 3.202728 -2.1064274 -1.8964903 9.979917 0.34530577 -1.4576278 -9.005148 4.789652 -4.713369 -1.4971625 7.051383	ML-236C is a member of 2-pyranones, a carbobicyclic compound, a member of hexahydronaphthalenes, a polyketide and a secondary alcohol. It has a role as a fungal metabolite, an anticholesteremic drug, an antilipemic drug, an antiatherosclerotic agent, an antimicrobial agent and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor.
71768157	5.5049396 13.711241 4.048456 -7.8935213 1.3596737 -10.390961 -8.183277 1.2810231 -12.52308 10.534998 22.081993 -9.277565 5.859444 6.9882402 3.822799 -5.8792057 5.7610707 8.224186 -21.566238 5.864073 -2.2185814 -4.8461637 -0.5035783 -10.331059 -11.129581 7.8895173 0.7935851 18.343262 -6.9106817 -11.245539 -0.16942409 -9.535565 -7.6305704 5.482282 21.717693 11.89677 -0.2724257 17.186077 0.38817668 6.648754 0.4351427 -12.407313 -5.8005013 -5.168756 -14.673283 5.2757964 3.7113898 1.3345171 -4.040805 4.5832343 15.6575165 5.543493 12.748513 5.340134 8.086747 -9.851864 -2.326127 1.4646407 -3.3993926 -8.784109 1.5429763 -14.407181 1.8337053 17.52154 2.9384098 3.3839207 4.955588 -1.5511842 8.98501 -15.021861 4.7366724 0.25668362 -7.590914 3.8779407 -0.5495819 6.860723 -9.60894 12.722765 6.503741 6.526581 -5.3547497 1.4288462 2.3098733 13.731534 2.7143135 -0.759253 2.4788675 1.8976809 17.912394 -11.071988 0.51466495 3.1563792 13.135249 -5.3683376 -6.5353045 1.016593 3.7624314 1.6104872 4.379712 6.256682 8.338865 3.034522 -6.9541593 -1.6220809 -14.791295 5.9638753 -0.45759016 -2.4659586 8.58731 14.425425 -10.128008 -0.9916242 -18.130032 -7.1178975 3.967052 8.87338 -12.603522 10.13579 9.642788 11.392901 22.38376 -0.68323874 0.4580056 2.2459896 14.202853 -33.809547 19.1533 23.990726 -6.479423 18.950201 14.020054 -11.109874 -8.929934 5.8099947 14.181685 -3.0598102 7.1864963 0.13513276 19.88346 8.180864 -5.3218102 0.5666193 4.5176077 6.2605786 17.480328 -22.359205 -2.5542562 18.90911 -13.495485 -1.2826643 2.001756 -1.577611 -19.381155 2.140556 -4.5799856 5.148251 0.66476214 15.498028 23.85288 -5.8995314 -14.736724 10.478631 -5.406324 -8.176638 16.087578 -0.4448382 5.2842584 16.029102 -6.5976443 9.996204 5.487572 14.337181 0.8795578 5.6195836 -0.5252662 2.3751354 23.291372 5.2406983 -8.50865 -8.411241 -0.08575563 5.2141066 -7.818088 -4.825555 10.94977 2.6838949 -6.954459 -0.27579033 5.5368466 8.678831 6.597851 19.152601 2.3000035 -3.4542468 3.5811594 6.7819786 8.988689 6.283085 6.176365 4.4707856 -2.6539316 1.2527958 4.425652 0.62056285 9.483036 -4.0996943 0.70878816 -7.7383995 5.7127247 -0.36917084 -6.784677 2.24885 7.6706276 -11.998324 0.9663384 -1.9326782 2.990358 -5.648081 13.051881 -5.8649716 -6.181765 13.497962 -9.237154 4.5592213 -23.067707 3.4029288 -13.275185 -2.9044182 -4.3521605 6.5270176 10.974643 5.869147 -1.9851228 -10.262424 6.8039722 0.60504574 17.021143 -4.8285775 -14.445972 -8.812399 -2.8232431 -0.458233 4.0094156 -6.2012286 2.6243834 6.1947374 -4.462872 1.4937398 -3.8263097 17.310877 10.703467 6.217501 0.6560762 1.025883 7.0237017 -6.6722183 12.506137 -5.5734043 -12.48617 -8.438718 8.466434 -7.2403817 -4.363322 -7.8833923 9.208681 1.7445925 9.661982 -5.47011 12.663979 -4.836208 -7.9926972 -0.7368759 2.6021073 1.804204 2.5552218 21.19058 -0.5793792 -1.9258153 11.478545 -6.746444 -5.949187 6.2242618 -7.9029827 4.0311112 11.45837 10.016404 4.3946157 -9.110854 8.770249 7.8809576 8.675355 3.65551 8.9503765 -5.0569563 9.847205 -4.7397127 -2.3324785 5.5393214 2.2171137 4.521552	2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 22:6 in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl and is located at position 2. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
442658	-2.872496 7.7121634 -0.5171319 -2.676653 -0.3604287 -20.318928 -5.029718 2.3835518 7.957921 4.4700985 5.4462075 -11.867561 -6.5647483 17.655798 9.527685 0.2549041 10.763012 -4.7282805 -28.199898 11.435478 -7.4840393 -15.606617 -5.8070035 -8.898015 -4.1045485 1.692341 0.4902919 13.068828 -0.6493453 -4.373473 2.1911447 -2.4509056 8.655439 10.326607 13.320971 2.7187462 -1.4268893 6.3306265 1.6037841 -3.0627313 -10.086092 2.3693666 -1.9665895 -5.7848125 0.38408357 -2.3773606 9.054597 -0.66116107 0.7999878 21.40135 10.523598 -2.2796888 9.377796 3.9241476 7.3265424 3.5267189 -10.363325 1.4555494 -5.877669 -2.8003051 -0.26541182 -8.609193 -1.3285024 4.9025416 -3.0477114 -2.2644267 4.5106583 7.384164 -2.6474123 -2.0062108 3.601616 0.7108358 -5.0102315 3.520046 -0.9786664 -8.687552 -16.311943 19.681118 8.51982 7.016928 -4.267327 -10.948833 -2.385683 0.5595388 2.3981202 -2.4787464 6.0072083 -2.2316544 14.620239 -7.1588326 -0.3676526 -9.033794 -1.7736605 -0.11210707 0.17627364 -0.82309777 6.3706884 3.4490495 -5.368355 -3.4573822 5.487264 -8.560612 -16.988028 -2.6993744 15.304972 4.496902 -0.8686069 -0.47878537 4.1441994 -1.3316109 -10.296524 2.5088925 2.6160405 -2.1221547 19.159517 -12.091736 -2.7730806 0.50927883 11.323882 12.502207 10.161738 2.1525192 -13.623338 -6.7777934 11.41801 -17.737005 13.182418 11.704022 -14.73566 7.072283 1.2776971 5.5771236 -15.0979 8.70716 24.882954 8.4651785 3.1302989 -6.5291896 12.169127 16.841892 -6.246334 -2.6453037 1.863127 8.692673 23.4512 -8.410651 -6.222504 10.870559 -16.072933 0.6832405 15.297348 -1.2607207 -21.538258 4.8177214 -4.9935007 5.843458 18.704828 6.571796 9.790962 -12.221833 -14.1669445 1.864357 -5.4394345 -5.0647144 11.676213 -5.5464253 30.428953 9.419032 -8.130305 -7.2779794 3.570734 10.046781 12.399247 -5.1169753 -0.25620115 0.235466 11.035051 7.0385137 -5.692527 5.6498275 -3.052265 -1.9568217 -16.673704 -3.431194 4.214341 -4.961588 -0.4872778 -3.7328022 2.012475 0.51022166 9.676894 2.6840146 1.101141 4.928458 -8.319719 5.2250514 4.554861 -1.1069977 -0.9779986 -1.0379947 3.6287239 -9.380025 5.381269 11.527115 3.3227296 -1.7422786 -1.896278 -2.5345693 5.922754 7.196399 0.20786947 5.633124 -5.1824503 -2.1610925 -0.5433004 7.6460347 -0.52663714 6.0488796 0.7927009 -9.625501 0.98847646 -12.768592 -5.8296647 4.114729 -7.3279176 -8.9981575 1.4310071 -3.2780864 4.688574 -4.739644 7.299322 9.039013 5.184432 3.1544523 -7.0430036 -0.48275357 4.2556467 1.9848408 -7.495002 -7.44241 -2.9940627 -10.951879 -9.123677 0.4699546 9.434114 0.4427795 3.8016706 -3.996187 -4.0923376 -0.37647617 3.9539855 9.083555 -0.66453314 6.1759686 1.098377 5.009031 4.583231 -17.27898 -3.795779 -3.4545088 -5.852602 -7.7475677 -2.767744 5.618714 -8.010513 -2.3608997 3.6768022 3.2840035 6.6703663 6.8427763 5.3240767 -2.5438368 -0.9920347 10.917041 20.339777 8.3155 5.9856286 1.283739 5.8095307 2.9324014 -9.153231 -9.482229 -4.418297 6.890989 11.298349 -12.074877 -2.6745322 -4.959169 15.059498 5.219134 1.109304 -4.1181173 20.449114 -2.7818663 4.50068 -15.149865 3.1344833 -6.4028535 7.3087497 6.2659745	Schaftoside is a C-glycosyl compound that is apigenin substituted by beta-D-glucopyranosyl and an alpha-L-arabinopyranosyl moieties at positions 6 and 8 via C-glycosidic linkages. It has a role as an antinematodal drug and an antioxidant. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin.
92136187	9.19132 25.764975 11.173792 -23.566645 7.4021034 -40.718952 -5.6333947 20.742815 -0.8789305 14.634429 16.911247 -32.976364 -6.944838 -1.311167 -1.2084632 -17.666813 2.0266407 9.410358 -57.46342 10.906701 -26.34266 -27.735117 -10.566615 -45.79013 -21.723352 26.646082 3.6206684 34.836643 -18.426884 -24.032753 4.77928 -17.77089 -1.352142 29.257265 43.4829 15.425513 -21.252884 56.483597 -4.7228923 24.038916 -23.750496 -22.672033 -6.022202 -10.5698395 -37.826714 -1.7799512 -9.68803 19.71395 -4.015246 44.828453 34.177914 7.864922 29.392221 19.195269 35.980625 -23.45014 0.94786465 3.8257418 -6.2935224 -10.946938 -1.2874445 -45.147854 4.2344155 48.84136 11.886084 3.3583686 3.187651 0.0864768 13.550466 -14.3070545 -1.7989178 0.3960071 -28.58222 26.992075 -6.385397 -5.889408 -26.340454 34.17232 2.9889262 9.685449 -31.990946 -15.091328 -5.276422 24.453657 12.285886 -2.6405327 24.973587 16.148134 48.9394 -24.43008 7.785875 19.674274 16.98954 -0.41193202 -0.48635083 -8.805039 20.667362 0.7771893 21.015306 18.90795 28.9663 15.418332 -32.357048 -2.849137 -20.45091 20.847523 7.0232496 2.749343 12.320203 36.475258 -23.10356 24.423538 -20.92783 -5.670097 21.290407 -10.206212 -9.627168 17.053436 33.768772 37.24181 49.30742 14.422224 -38.87223 -7.400267 18.276161 -71.09393 43.579876 44.612873 -7.3536077 30.923883 38.358475 -18.311655 -26.934948 33.678635 49.676384 -0.35356486 22.528288 7.059197 58.90178 15.302058 -31.467417 3.8272784 2.4029834 18.378078 62.08743 -56.60463 -23.907143 53.48754 -40.602036 8.985525 23.563553 6.612204 -34.128025 11.79016 -17.506643 20.070768 43.613186 47.568077 70.78931 -7.9326296 -54.84483 9.422801 -30.53285 -24.616707 29.6652 -1.1725979 55.17835 39.37081 -31.851751 22.722076 26.64269 44.066525 2.4241204 1.8603709 -12.26613 -2.6404245 57.712452 30.829374 -42.363403 -43.786118 -7.3202825 7.7310843 -27.381655 4.825027 24.427416 9.804543 -1.5042987 -5.738754 20.320547 27.149673 14.223147 50.58881 -5.356555 5.7061663 -1.6873486 9.807306 6.210503 24.49574 15.632713 8.728693 -24.351845 -6.1555514 18.804947 29.97432 13.476724 -23.301945 0.8500262 4.232417 1.8556827 17.78899 -12.479987 -8.139563 6.4914675 -33.510414 -7.5214067 7.057824 -25.530954 -5.202422 38.102543 -17.640701 -15.316016 15.03397 -19.349632 26.733788 -63.41524 -5.8200274 -27.883018 4.923834 -14.725921 27.218803 4.1408267 11.432257 -15.515401 -16.04033 1.3215301 5.898167 55.058735 -1.0062827 -28.705193 -2.7985516 -7.81426 -10.25417 11.042866 -10.64939 21.928432 12.048774 10.0707035 -16.991047 -14.492694 18.996916 22.02127 -1.0436374 -12.682629 10.512895 13.328865 3.635526 16.714092 -42.780506 -28.669964 -7.04408 -2.6742158 -24.745956 3.0890064 -16.674536 25.232304 -5.482479 7.439273 -15.730304 34.324177 -12.925693 -15.780671 -11.564303 9.1682 7.3649096 23.538479 52.383167 -15.855158 -26.596827 32.613354 -5.674168 -13.288476 -10.904716 -11.376019 -8.019046 39.294422 3.1662602 0.22199568 -14.44499 31.887932 19.729847 33.0865 2.9942055 41.524643 -2.775268 17.77084 -42.0767 14.10288 -7.1873374 23.294447 22.83626	2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol is an anionic phospholipid that is the conjugate base of 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol, obtained by deprotonation of the phosphate group. It has a role as a bacterial metabolite and an allergen. It is a conjugate base of a 2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol.
138911112	5.155534 9.635075 -2.1558852 -3.0859478 -4.6906366 -4.752853 -9.563808 -2.331222 -1.9940962 1.9966737 7.8138833 -5.8790035 1.1108187 9.771791 1.0624151 1.6791822 8.427662 2.7334244 -5.4962363 5.3136654 -2.3486269 0.12414472 -4.6095896 -4.093419 -3.9422712 -2.911387 -1.2098552 10.464796 -3.883971 -3.8247669 0.984449 -2.3258343 -0.89137745 5.99549 4.161044 1.2493415 0.34124157 4.444592 -1.5708019 -0.1579755 -4.237338 2.3188586 6.6955705 -5.456348 -0.13266638 -4.372472 2.987309 -2.8169243 -2.4979212 0.265251 7.9852357 -3.7030926 0.7680155 2.1628404 -2.8918433 3.1343048 -1.1097274 1.086368 -4.2355905 -0.6259691 3.5807285 -3.6056929 -4.3710275 10.64148 -1.1987274 -1.3431437 -0.7229128 3.1838493 0.67752075 0.43591732 -3.2772593 3.191198 -3.4081347 -1.8845007 2.693329 -2.5194995 -2.812688 12.156392 7.458451 11.067728 -0.07713482 -4.876646 -0.2965481 8.178232 1.115178 -7.2317595 1.2029812 -3.564184 12.212921 -4.1444373 -0.010771379 -2.674976 -3.7175345 2.9703956 -2.943281 8.069565 -3.2719297 1.3690428 -6.381636 -0.4012078 -1.1375054 -8.4988 -6.908372 -2.0268042 4.156352 2.5856864 -0.64569664 -10.455303 -3.1017644 6.3640633 -1.1435157 -3.289453 -2.0384698 0.021015838 10.341993 -2.8232274 0.0055124983 -0.7872466 3.0440433 4.2308984 0.30317748 0.3345171 -7.013693 -0.38815966 9.845559 -9.750788 8.739104 3.3572145 3.5888608 5.571633 2.4666924 -1.2746146 -11.851957 4.2318177 8.023683 3.3605106 0.05684389 0.23514822 4.5519023 6.943305 -3.9038458 -0.978004 0.12916976 1.2350662 4.550538 -4.135495 -6.069574 5.654702 -1.6789519 3.0064101 0.91829574 0.24089439 -10.1487055 1.9038887 1.1866186 -0.31707907 2.531498 3.1283672 4.3512244 -4.8435316 -3.123416 -0.80710095 -7.87736 -2.5730948 -2.6991 -2.920205 11.908374 4.4878607 -5.9036016 -3.6261272 -2.0931208 2.905106 3.8415833 -1.4392914 0.4122704 -1.3856547 1.3836849 5.780215 -5.1710987 2.3446033 1.7927643 0.052468494 -6.6529818 -0.64523935 5.285064 -3.2442744 -7.033607 6.146035 -0.84100014 3.1332397 8.776997 1.9351981 3.1176999 -5.9545193 -3.0104325 -0.32026303 7.9010997 -2.465485 1.441642 2.1589866 3.5802834 -2.114437 2.9674344 5.269112 4.9810867 4.671409 5.4894676 -1.663317 4.006221 7.0368958 1.4726408 1.4773812 -0.71429276 -1.8111291 5.616896 -0.28986976 -0.7807468 -2.5682151 0.309535 2.2385502 7.8422647 -9.186938 -2.9625092 -4.879202 -6.7967873 -5.659898 2.7436335 -2.4081063 1.8704108 0.46748072 2.9728966 5.623588 3.133363 -2.7986176 2.4124103 2.6710625 -0.7802642 1.509363 -1.1913004 -4.2317023 -0.3937114 -4.530877 -6.080228 1.583179 -6.1104083 -4.7730703 1.2945013 4.278612 -4.3847446 0.18860416 6.339852 4.7535605 2.9883065 -2.6908653 -1.8778708 4.1369424 2.5674813 -4.8768344 2.116212 -4.894198 -3.8216934 -1.0334771 -6.9258614 1.7947736 -6.7853813 -2.8984456 -1.6535442 -1.102102 4.394183 1.6976734 2.4764376 -2.7084045 -1.6047047 10.764397 8.811665 -5.096624 0.18472868 2.9427843 -5.5536914 -4.7420907 -12.175009 -6.251153 -8.689874 5.2647085 4.104542 -4.1426826 -1.1334207 -0.60344833 4.974312 -2.4723592 2.8507404 0.350081 12.610821 -1.9662408 0.32734936 -7.8811812 0.7581961 -4.167789 0.1438288 7.4073086	(+)-minovincinine is a monoterpenoid indole alkaloid that is (+)-vincadifformine which carries a hydroxy group at position 19S. A natural product found in several plant species including Alstonia venenata and Catharanthus trichophyllus. It has a role as a plant metabolite. It is a methyl ester, an Aspidosperma alkaloid, an alkaloid ester, a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a secondary alcohol, a secondary amino compound and a tertiary amino compound. It is a conjugate base of a (+)-minovincinine(1+). It is an enantiomer of a (-)-minovincinine.
5476873	5.199314 9.511706 -1.1213603 -4.190405 2.151427 -7.0081935 -12.5332155 4.7347927 -9.909119 5.768111 13.124868 -9.034381 2.7519264 12.592489 7.0271773 -7.509906 6.1896005 4.1291943 -12.56464 5.3215404 -3.9414504 -3.0484114 -2.6119778 -6.244603 -1.6397352 0.19729398 0.41461325 10.42878 -2.9307225 -9.5944 -1.142912 -3.2112439 0.5676335 3.0039191 6.3167887 5.4742813 4.629754 2.5662143 1.0023841 -1.5419191 -1.7692882 -0.61383647 4.215243 -3.7464545 -1.5221475 2.2534885 6.995238 -4.448103 -0.025994569 -2.333211 7.882933 1.3839141 3.8121781 3.7576535 -5.8266444 -1.9509169 -6.9376354 -5.332797 -2.6395135 -2.107772 1.5137239 -2.2002122 -3.0950134 3.8416078 1.5788605 3.2348704 -1.5132937 -1.4864885 -1.5809987 -1.7648667 4.2438703 -4.602193 -2.4370708 -0.738745 -1.7858108 -2.303292 -6.1342273 11.760823 7.549046 8.909184 4.2864847 -1.033052 2.2339413 6.7008543 -2.885879 -0.57651204 -1.6948164 -5.408031 11.8062525 -3.9337287 1.3972654 -4.6919656 2.948281 -2.0982656 -0.3220421 3.3268774 -2.1910262 0.85957134 -6.3935924 2.49408 -1.9669939 -5.849059 -5.767059 0.9308803 -0.75307137 6.770363 2.3133004 -2.632908 3.8401232 2.437003 -3.4068904 -1.1493676 -8.5854645 -7.286494 5.871207 -2.0504184 -1.4847989 4.261808 3.0254312 11.978904 7.7656083 -2.8513215 -0.38919517 1.8059487 10.677496 -14.701123 8.345741 7.3267756 0.317072 5.724416 6.577345 -2.5446122 -9.210802 4.240388 9.922855 2.9865112 -0.72111493 -5.8834996 3.1239378 8.499354 -2.1351366 2.6661415 4.5206237 3.8459547 12.437382 -8.168005 -4.6082644 5.652015 -6.20718 -2.3315444 7.0238214 -7.1110625 -13.324954 3.245236 -1.582736 -4.334933 -1.4463141 1.9884557 5.93223 -6.9644914 -2.0542853 3.2679226 -3.7274363 -4.836596 10.439951 0.11092509 11.285922 8.658614 -2.5956893 -1.5663803 1.1599605 5.5247054 5.1227536 1.9164803 1.2814634 1.4111701 7.7568855 -0.5215745 -6.8831353 1.8919775 7.5326996 0.91296655 -9.575754 -6.4287124 3.0899878 1.3694283 -10.887427 3.6624122 -3.4469516 -0.16356356 9.294133 1.6491098 -0.5342629 -1.5444976 -0.9268217 -0.9904046 5.682843 -1.698736 2.1506927 2.270634 6.190092 -8.667009 -0.8000314 1.4794762 1.2960595 -0.3085575 1.4338157 -8.813032 7.4494476 -0.77781886 -2.5698624 8.397615 6.5907507 -0.37802312 6.2854223 -0.6440086 1.3787134 -0.51783115 -2.7277253 -4.153857 3.5714428 -5.0357885 -8.486418 -5.4891305 -8.342783 1.5497514 3.0729673 -6.050865 5.3071713 -1.3540534 6.221306 9.269583 7.7122602 -2.077136 -1.4799706 -4.0736365 -3.45387 -0.47607118 -3.5534008 -7.3363156 -2.2165754 -9.763065 -6.74488 -0.39613563 -1.4858909 3.172152 5.123048 1.0082715 -6.8320413 5.02963 3.537913 10.610594 7.8126807 -2.1620522 -2.3565245 -3.589173 6.1212068 -0.4629201 -5.8760123 -13.6888895 2.8771691 -5.2990475 -8.166377 1.7404828 -5.864486 1.2215137 1.5721986 1.257891 3.8111868 6.075268 2.021466 -6.3114433 2.1952245 10.229094 6.6650777 0.6227628 3.1299472 10.125891 1.952966 -2.931777 -10.449289 -1.6503917 -5.9030285 9.356454 5.3001738 1.2865726 4.504716 -1.7285885 6.762431 5.1068687 2.720344 5.203022 6.2482853 -2.6936324 6.01646 -2.9911354 0.6304354 3.5694 3.116794 3.886214	C5-oxacyanine cation is the cationic form of a C5 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye, a member of 1,3-benzoxazoles and a benzoxazolium ion.
5281613	-5.3737607 8.232275 2.116688 -2.3630311 0.88677 -23.119537 -5.276219 1.4171016 9.655572 3.2152808 7.168067 -13.088584 -7.841118 20.267704 12.005612 -1.6153773 9.494913 -5.962953 -31.789335 14.249772 -8.502291 -16.742914 -6.3773046 -9.424495 -6.226406 2.0895917 -1.6381699 11.961831 -1.4455153 -7.1772337 1.6487933 -1.1486365 7.480974 10.772302 14.21202 4.1485825 -2.9033656 9.726663 3.3399556 -2.4689536 -10.3558655 4.7056637 -3.8205895 -6.942228 1.6782932 -3.5608501 8.361595 -1.1017654 2.7177799 23.145693 11.945572 -3.2147365 9.918544 3.2346063 10.93879 3.2008386 -9.491425 2.1686635 -6.2804546 -1.4441996 -0.9570664 -8.34674 -3.314691 5.677999 -4.039145 -1.8674532 3.630354 5.589646 -1.8179963 -1.9900545 4.420017 1.7833726 -7.9632406 5.902196 -2.14459 -8.43338 -20.459347 20.51244 6.4722424 9.98696 -6.084834 -10.384332 -2.479221 2.0568666 5.075357 -2.5879908 5.424378 -1.6244314 15.489879 -8.1001425 -3.5077605 -8.362486 -0.41597545 0.92128307 2.394501 -2.7634892 8.257384 3.1297424 -2.8644447 -2.5648036 5.595711 -8.861581 -16.633596 -1.8184332 13.05295 6.005056 0.04163993 -5.193364 3.684925 2.6105392 -10.326506 2.8991828 0.6104292 -2.2504294 19.241253 -10.915354 -2.1198845 1.7983589 11.407482 11.33624 12.288408 2.3074112 -13.18691 -6.066915 11.785173 -22.62594 17.076912 11.204942 -16.190434 7.452733 1.6911118 4.082057 -16.093401 11.170895 27.400219 10.441385 2.2595165 -6.3960195 13.020034 18.653006 -9.621729 -2.7230468 0.3248088 7.158698 26.96282 -10.460266 -7.2728124 11.463848 -15.247049 2.3831964 16.958214 -0.7617097 -21.277006 5.523157 -5.8520584 8.262678 18.783646 7.132237 13.79795 -12.646348 -15.831693 2.4463673 -7.235127 -3.646843 15.681365 -5.0490947 31.54126 11.016698 -9.338234 -4.2878776 7.270566 11.163306 11.367715 -4.4785285 0.6594287 0.09403536 12.836576 9.105084 -6.2962627 3.1355245 -4.161562 -0.582024 -17.031755 -3.9421976 4.700943 -5.806573 -4.2379723 -2.0843956 1.0975815 0.18012533 10.038824 2.0044408 2.8159583 5.450526 -5.914928 3.8255801 4.0259376 -1.5137957 -0.53369087 -1.0565513 2.525894 -8.695094 5.989942 12.61733 2.3848445 -0.5641024 -5.1747637 -1.5151672 3.9582472 8.082333 -1.0305429 4.193545 -5.9734087 -2.7885525 0.02826345 8.1927395 -2.000425 6.9164515 1.9154216 -9.061314 0.9802017 -11.130331 -5.7866607 3.255704 -8.427211 -9.13565 1.0976633 -2.4294062 6.6424274 -3.9573364 4.461396 11.99523 5.6154127 -2.0310543 -7.1882653 -0.24540675 7.0130687 1.2606155 -10.240498 -7.0317755 -2.5483184 -9.158023 -7.2692165 -1.1722883 8.580481 -0.21532807 5.7935677 -6.4650283 -4.5494556 -1.0539174 3.0732245 8.856022 0.5936353 5.5520177 1.3601986 7.3241453 2.6051118 -16.66784 -3.6035316 -4.0107555 -6.9533973 -8.123222 -3.9262252 5.208695 -6.9722767 -2.7783966 3.3945107 3.0605402 6.702055 5.3785176 4.7381787 -3.9055321 0.26368815 11.240877 21.238417 8.413089 4.067172 0.5286805 7.925522 3.167154 -8.357688 -10.895203 -4.607486 7.3074207 12.811031 -10.424669 -1.0648823 -4.73552 16.925394 4.5654655 1.8200908 -3.2347195 20.699715 -3.9648776 6.4018073 -13.304084 -0.19904748 -6.0239244 7.0536876 7.6813984	Diosmin is a disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and an anti-inflammatory agent. It is a glycosyloxyflavone, a rutinoside, a disaccharide derivative, a monomethoxyflavone and a dihydroxyflavanone. It derives from a diosmetin.